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 1wa9_1_B DATA FIRST_RESID 235 DATA SEQUENCE VKEDSFCCVI SMHDGIVLYT TPSITDVLGY PRDMWLGRSF IDFVHLKDRA DATA SEQUENCE TFASQITTGI PXXXXXXXXX XXXXSTFCVM LRRYRGLKXX XXXXXXXPVS DATA SEQUENCE YEPFRLGLTF REAPEEARPD NYMVSNGTNM LLVICATPIK SSYKVPDEIL DATA SEQUENCE SQKSPKFAIR HTATGIISHV DSAAVSALGY LPQDLIGRSI MDFYHHEDLS DATA SEQUENCE VMKETYETVM KKGQTAGASF CSKPYRFLIQ NGCYVLLETE WTSFVNPWSR DATA SEQUENCE KLEFVVGHHR VFQGPKQCNV FEAAPTCKLK ISEEAQSRNT RIKEDIVKRL DATA SEQUENCE AETVSRPSDT VKQEVSRRCQ ALASFMETLM DEVSRADLKL E 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 235 V HA 0.000 nan 4.120 nan 0.000 0.244 235 V C 0.000 176.088 176.094 -0.011 0.000 1.182 235 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 235 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 236 K N 0.658 121.052 120.400 -0.010 0.000 2.438 236 K HA 0.360 4.679 4.320 -0.000 0.000 0.205 236 K C 0.462 177.058 176.600 -0.007 0.000 1.033 236 K CA -0.238 56.040 56.287 -0.015 0.000 1.089 236 K CB 0.564 33.052 32.500 -0.020 0.000 0.857 236 K HN 0.736 nan 8.250 nan 0.000 0.522 237 E N 2.029 122.229 120.200 -0.000 0.000 3.299 237 E HA -0.142 4.208 4.350 -0.000 0.000 0.294 237 E C -1.027 175.582 176.600 0.015 0.000 1.160 237 E CA 0.444 56.850 56.400 0.009 0.000 1.241 237 E CB -0.280 29.425 29.700 0.009 0.000 1.046 237 E HN 0.158 nan 8.360 nan 0.000 0.460 238 D N 0.849 121.261 120.400 0.020 0.000 2.365 238 D HA 0.201 4.841 4.640 -0.000 0.000 0.235 238 D C -1.349 174.989 176.300 0.064 0.000 1.368 238 D CA -0.209 53.811 54.000 0.034 0.000 1.001 238 D CB 0.772 41.577 40.800 0.010 0.000 1.364 238 D HN 0.173 nan 8.370 nan 0.000 0.577 239 S N 1.039 116.809 115.700 0.117 0.000 2.656 239 S HA 0.705 5.175 4.470 -0.000 0.000 0.265 239 S C -1.530 173.225 174.600 0.257 0.000 1.110 239 S CA -1.202 57.109 58.200 0.185 0.000 0.821 239 S CB 0.696 63.947 63.200 0.086 0.000 1.099 239 S HN 0.556 nan 8.310 nan 0.000 0.471 240 F N -0.828 119.174 119.950 0.087 0.000 2.619 240 F HA 0.909 5.436 4.527 -0.000 0.000 0.308 240 F C -0.655 175.169 175.800 0.041 0.000 1.097 240 F CA -0.997 57.019 58.000 0.027 0.000 0.953 240 F CB 0.519 39.494 39.000 -0.042 0.000 1.287 240 F HN 0.885 nan 8.300 nan 0.000 0.446 241 C N 0.784 120.142 119.300 0.098 0.000 2.604 241 C HA 0.946 5.406 4.460 -0.000 0.000 0.416 241 C C 0.058 175.157 174.990 0.183 0.000 1.566 241 C CA -0.395 58.635 59.018 0.020 0.000 1.812 241 C CB 1.055 28.843 27.740 0.081 0.000 2.028 241 C HN 1.324 nan 8.230 nan 0.000 0.489 242 C N -1.520 117.875 119.300 0.158 0.000 3.165 242 C HA 0.763 5.223 4.460 -0.000 0.000 0.345 242 C C -1.555 173.542 174.990 0.177 0.000 1.367 242 C CA -0.629 58.512 59.018 0.204 0.000 1.205 242 C CB 0.000 27.949 27.740 0.348 0.000 1.447 242 C HN 0.749 nan 8.230 nan 0.000 0.451 243 V N 1.392 121.432 119.914 0.209 0.000 2.709 243 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 243 V C -0.393 175.748 176.094 0.077 0.000 1.062 243 V CA -0.284 62.087 62.300 0.119 0.000 0.901 243 V CB 1.756 33.675 31.823 0.161 0.000 1.003 243 V HN 0.832 nan 8.190 nan 0.000 0.425 244 I N 2.761 123.323 120.570 -0.013 0.000 2.603 244 I HA 0.528 4.698 4.170 -0.000 0.000 0.300 244 I C 0.171 176.288 176.117 0.001 0.000 1.017 244 I CA -0.594 60.701 61.300 -0.007 0.000 1.098 244 I CB 2.483 40.435 38.000 -0.080 0.000 1.279 244 I HN 0.692 nan 8.210 nan 0.000 0.437 245 S N 5.534 121.260 115.700 0.042 0.000 2.452 245 S HA 0.306 4.776 4.470 -0.000 0.000 0.284 245 S C 0.679 175.331 174.600 0.086 0.000 1.171 245 S CA -0.750 57.485 58.200 0.058 0.000 1.064 245 S CB 1.239 64.497 63.200 0.097 0.000 0.967 245 S HN 0.556 nan 8.310 nan 0.000 0.484 246 M N 2.274 121.925 119.600 0.086 0.000 2.686 246 M HA -0.021 4.459 4.480 -0.000 0.000 0.246 246 M C 1.450 177.853 176.300 0.172 0.000 1.096 246 M CA 0.881 56.253 55.300 0.121 0.000 1.076 246 M CB -1.661 31.024 32.600 0.141 0.000 1.504 246 M HN 1.017 nan 8.290 nan 0.000 0.524 247 H N 1.797 120.924 119.070 0.094 0.000 2.307 247 H HA -0.115 4.441 4.556 -0.000 0.000 0.303 247 H C 0.934 176.325 175.328 0.105 0.000 1.073 247 H CA 2.475 58.613 56.048 0.150 0.000 1.338 247 H CB 0.304 30.193 29.762 0.213 0.000 1.389 247 H HN 0.403 nan 8.280 nan 0.000 0.503 248 D N -2.728 117.705 120.400 0.055 0.000 2.520 248 D HA 0.175 4.815 4.640 -0.000 0.000 0.223 248 D C 1.380 177.692 176.300 0.021 0.000 1.186 248 D CA 0.525 54.509 54.000 -0.027 0.000 0.821 248 D CB -0.121 40.675 40.800 -0.007 0.000 1.072 248 D HN 0.492 nan 8.370 nan 0.000 0.518 249 G N 0.483 109.317 108.800 0.056 0.000 2.168 249 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 249 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 249 G C -0.063 174.869 174.900 0.053 0.000 0.997 249 G CA 0.309 45.444 45.100 0.057 0.000 0.708 249 G HN 0.347 nan 8.290 nan 0.000 0.520 250 I N 0.446 121.052 120.570 0.059 0.000 2.581 250 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 250 I C 1.061 177.234 176.117 0.093 0.000 1.047 250 I CA -0.876 60.462 61.300 0.063 0.000 1.374 250 I CB 1.671 39.711 38.000 0.067 0.000 1.423 250 I HN -0.052 nan 8.210 nan 0.000 0.549 251 V N 7.424 127.409 119.914 0.119 0.000 2.439 251 V HA 0.003 4.123 4.120 -0.000 0.000 0.271 251 V C 0.896 177.088 176.094 0.164 0.000 1.040 251 V CA -0.059 62.346 62.300 0.174 0.000 1.002 251 V CB 0.736 32.714 31.823 0.258 0.000 1.000 251 V HN 0.517 nan 8.190 nan 0.000 0.477 252 L N 5.806 127.128 121.223 0.165 0.000 2.554 252 L HA 0.354 4.694 4.340 -0.000 0.000 0.225 252 L C 0.037 177.057 176.870 0.250 0.000 1.104 252 L CA 0.856 55.798 54.840 0.170 0.000 0.866 252 L CB -0.477 41.662 42.059 0.133 0.000 1.047 252 L HN 0.749 nan 8.230 nan 0.000 0.468 253 Y N -1.945 118.421 120.300 0.110 0.000 2.741 253 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 253 Y C -1.167 174.818 175.900 0.142 0.000 1.226 253 Y CA -1.038 57.123 58.100 0.101 0.000 1.072 253 Y CB 1.329 39.829 38.460 0.067 0.000 1.331 253 Y HN -0.256 nan 8.280 nan 0.000 0.453 254 T N 2.575 116.397 114.554 -1.221 0.000 3.579 254 T HA 0.232 4.582 4.350 -0.000 0.000 0.360 254 T C -1.168 173.005 174.700 -0.878 0.000 1.285 254 T CA -0.102 61.571 62.100 -0.712 0.000 1.127 254 T CB 0.887 69.611 68.868 -0.240 0.000 1.244 254 T HN 0.978 nan 8.240 nan 0.000 0.476 255 T N 5.791 120.084 114.554 -0.436 0.000 2.908 255 T HA 0.226 4.576 4.350 -0.000 0.000 0.325 255 T C -0.919 173.687 174.700 -0.156 0.000 1.092 255 T CA -0.633 61.383 62.100 -0.140 0.000 1.125 255 T CB 0.608 69.532 68.868 0.092 0.000 1.016 255 T HN 0.608 nan 8.240 nan 0.000 0.550 256 P HA -0.057 nan 4.420 nan 0.000 0.220 256 P C 1.452 178.678 177.300 -0.123 0.000 1.148 256 P CA 0.916 63.958 63.100 -0.098 0.000 0.803 256 P CB 0.006 31.685 31.700 -0.036 0.000 0.782 257 S N 0.905 116.562 115.700 -0.072 0.000 2.383 257 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 257 S C 2.001 176.479 174.600 -0.203 0.000 1.030 257 S CA 0.725 58.887 58.200 -0.064 0.000 1.002 257 S CB -1.272 61.962 63.200 0.055 0.000 0.829 257 S HN 0.112 nan 8.310 nan 0.000 0.467 258 I N 2.137 122.468 120.570 -0.398 0.000 2.231 258 I HA -0.345 3.825 4.170 -0.000 0.000 0.251 258 I C 1.930 177.674 176.117 -0.622 0.000 1.076 258 I CA 1.780 62.518 61.300 -0.937 0.000 1.347 258 I CB -0.992 36.329 38.000 -1.131 0.000 1.038 258 I HN 0.339 nan 8.210 nan 0.000 0.429 259 T N 0.144 114.466 114.554 -0.387 0.000 2.701 259 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 259 T C 1.298 175.867 174.700 -0.219 0.000 1.040 259 T CA 1.624 63.553 62.100 -0.284 0.000 1.147 259 T CB -0.482 68.251 68.868 -0.226 0.000 0.865 259 T HN 0.418 nan 8.240 nan 0.000 0.426 260 D N 1.141 121.440 120.400 -0.168 0.000 2.286 260 D HA -0.174 4.465 4.640 -0.000 0.000 0.197 260 D C 2.387 178.641 176.300 -0.077 0.000 1.015 260 D CA 2.300 56.238 54.000 -0.104 0.000 0.871 260 D CB -0.489 40.274 40.800 -0.062 0.000 1.044 260 D HN 0.318 nan 8.370 nan 0.000 0.459 261 V N -1.040 118.853 119.914 -0.034 0.000 2.295 261 V HA -0.148 3.971 4.120 -0.000 0.000 0.246 261 V C 2.014 178.160 176.094 0.087 0.000 1.049 261 V CA 1.405 63.744 62.300 0.065 0.000 1.024 261 V CB -0.713 31.252 31.823 0.236 0.000 0.648 261 V HN 0.168 nan 8.190 nan 0.000 0.447 262 L N 1.019 122.229 121.223 -0.021 0.000 2.556 262 L HA 0.610 4.950 4.340 -0.000 0.000 0.226 262 L C 1.650 178.483 176.870 -0.061 0.000 1.089 262 L CA 1.338 56.186 54.840 0.013 0.000 0.864 262 L CB 0.189 42.183 42.059 -0.109 0.000 1.067 262 L HN 0.735 nan 8.230 nan 0.000 0.477 263 G N -1.655 107.048 108.800 -0.163 0.000 2.131 263 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.223 263 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.223 263 G C -0.211 174.473 174.900 -0.360 0.000 0.990 263 G CA 0.067 45.013 45.100 -0.257 0.000 0.671 263 G HN 0.242 nan 8.290 nan 0.000 0.521 264 Y N 0.806 120.894 120.300 -0.354 0.000 2.420 264 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 264 Y C -1.755 173.941 175.900 -0.340 0.000 1.094 264 Y CA -2.464 55.474 58.100 -0.270 0.000 1.126 264 Y CB 1.893 40.015 38.460 -0.564 0.000 1.217 264 Y HN -0.026 nan 8.280 nan 0.000 0.462 265 P HA 0.062 nan 4.420 nan 0.000 0.275 265 P C 0.150 177.374 177.300 -0.127 0.000 1.228 265 P CA -0.320 62.715 63.100 -0.110 0.000 0.786 265 P CB 0.944 32.614 31.700 -0.049 0.000 0.927 266 R N 1.495 121.913 120.500 -0.136 0.000 2.295 266 R HA -0.203 4.137 4.340 -0.000 0.000 0.265 266 R C -0.258 175.979 176.300 -0.105 0.000 1.203 266 R CA 1.938 57.955 56.100 -0.138 0.000 1.023 266 R CB -0.856 29.389 30.300 -0.091 0.000 0.880 266 R HN 0.326 nan 8.270 nan 0.000 0.481 267 D N -1.064 119.308 120.400 -0.046 0.000 2.525 267 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 267 D C 1.334 177.677 176.300 0.071 0.000 1.216 267 D CA -0.240 53.768 54.000 0.013 0.000 0.813 267 D CB 0.207 41.026 40.800 0.032 0.000 1.108 267 D HN 0.011 nan 8.370 nan 0.000 0.524 268 M N -0.371 119.269 119.600 0.066 0.000 2.144 268 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 268 M C 1.130 177.623 176.300 0.323 0.000 1.067 268 M CA 1.530 56.939 55.300 0.181 0.000 1.095 268 M CB -0.310 32.435 32.600 0.242 0.000 1.365 268 M HN 0.165 nan 8.290 nan 0.000 0.406 269 W N 0.488 121.765 121.300 -0.038 0.000 2.481 269 W HA 0.195 4.855 4.660 -0.000 0.000 0.293 269 W C 0.637 177.203 176.519 0.078 0.000 1.201 269 W CA -0.459 56.901 57.345 0.025 0.000 1.328 269 W CB -1.145 28.262 29.460 -0.088 0.000 1.112 269 W HN 0.001 nan 8.180 nan 0.000 0.546 270 L N 1.432 122.819 121.223 0.274 0.000 2.720 270 L HA -0.008 4.332 4.340 -0.000 0.000 0.289 270 L C 1.605 178.566 176.870 0.151 0.000 1.232 270 L CA 1.581 56.532 54.840 0.184 0.000 0.915 270 L CB -0.844 41.294 42.059 0.132 0.000 1.184 270 L HN 0.524 nan 8.230 nan 0.000 0.491 271 G N 2.645 111.521 108.800 0.126 0.000 2.159 271 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 271 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 271 G C 0.303 175.239 174.900 0.060 0.000 0.977 271 G CA -0.050 45.103 45.100 0.089 0.000 0.652 271 G HN 0.617 nan 8.290 nan 0.000 0.531 272 R N 0.040 120.576 120.500 0.060 0.000 2.668 272 R HA 0.591 4.931 4.340 -0.000 0.000 0.279 272 R C 0.353 176.585 176.300 -0.114 0.000 0.976 272 R CA -0.099 55.977 56.100 -0.041 0.000 0.978 272 R CB 1.452 31.728 30.300 -0.041 0.000 1.133 272 R HN 0.177 nan 8.270 nan 0.000 0.484 273 S N 3.079 118.654 115.700 -0.209 0.000 2.962 273 S HA -0.056 4.414 4.470 -0.000 0.000 0.320 273 S C 1.164 175.570 174.600 -0.322 0.000 1.186 273 S CA -0.286 57.795 58.200 -0.199 0.000 1.180 273 S CB -0.523 62.556 63.200 -0.202 0.000 1.491 273 S HN 0.590 nan 8.310 nan 0.000 0.556 274 F N 4.929 124.662 119.950 -0.361 0.000 2.158 274 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 274 F C 1.384 176.869 175.800 -0.524 0.000 1.060 274 F CA 1.932 59.662 58.000 -0.451 0.000 1.284 274 F CB -0.323 38.514 39.000 -0.272 0.000 1.035 274 F HN 0.658 nan 8.300 nan 0.000 0.496 275 I N 0.754 121.170 120.570 -0.257 0.000 2.567 275 I HA -0.254 3.916 4.170 -0.000 0.000 0.257 275 I C 1.816 177.663 176.117 -0.450 0.000 1.184 275 I CA 1.528 62.622 61.300 -0.345 0.000 1.451 275 I CB -0.763 37.128 38.000 -0.181 0.000 1.089 275 I HN 0.113 nan 8.210 nan 0.000 0.441 276 D N -0.137 119.905 120.400 -0.596 0.000 2.264 276 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 276 D C 1.672 177.620 176.300 -0.588 0.000 0.966 276 D CA 1.249 54.891 54.000 -0.596 0.000 0.864 276 D CB -0.221 40.132 40.800 -0.746 0.000 0.933 276 D HN 0.427 nan 8.370 nan 0.000 0.499 277 F N 0.553 120.176 119.950 -0.544 0.000 2.731 277 F HA 0.079 4.606 4.527 -0.000 0.000 0.304 277 F C 0.853 176.470 175.800 -0.303 0.000 1.133 277 F CA -0.470 57.236 58.000 -0.490 0.000 1.380 277 F CB 0.733 39.162 39.000 -0.951 0.000 1.079 277 F HN -0.259 nan 8.300 nan 0.000 0.550 278 V N -0.982 118.852 119.914 -0.133 0.000 2.588 278 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 278 V C -0.186 175.915 176.094 0.010 0.000 1.042 278 V CA -0.836 61.430 62.300 -0.056 0.000 0.877 278 V CB 1.024 32.751 31.823 -0.160 0.000 0.996 278 V HN 0.241 nan 8.190 nan 0.000 0.425 279 H N 4.066 122.997 119.070 -0.232 0.000 3.173 279 H HA -0.068 4.488 4.556 -0.000 0.000 0.311 279 H C 1.159 176.388 175.328 -0.165 0.000 0.972 279 H CA 0.610 56.406 56.048 -0.421 0.000 1.384 279 H CB 0.997 30.323 29.762 -0.728 0.000 1.349 279 H HN 0.877 nan 8.280 nan 0.000 0.582 280 L N 5.490 126.838 121.223 0.209 0.000 2.030 280 L HA -0.300 4.039 4.340 -0.000 0.000 0.222 280 L C 2.146 178.967 176.870 -0.081 0.000 1.082 280 L CA 2.593 57.465 54.840 0.053 0.000 0.785 280 L CB -0.609 41.507 42.059 0.096 0.000 0.895 280 L HN 0.782 nan 8.230 nan 0.000 0.439 281 K N -1.299 118.916 120.400 -0.308 0.000 2.664 281 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 281 K C 0.801 177.315 176.600 -0.144 0.000 1.028 281 K CA 1.630 57.751 56.287 -0.277 0.000 1.005 281 K CB -0.509 31.722 32.500 -0.449 0.000 0.815 281 K HN 0.534 nan 8.250 nan 0.000 0.496 282 D N -0.301 120.060 120.400 -0.066 0.000 2.448 282 D HA 0.087 4.727 4.640 -0.000 0.000 0.256 282 D C 1.213 177.598 176.300 0.142 0.000 1.108 282 D CA -0.027 54.007 54.000 0.057 0.000 0.848 282 D CB 0.257 41.109 40.800 0.087 0.000 1.281 282 D HN 0.018 nan 8.370 nan 0.000 0.509 283 R N 2.097 122.654 120.500 0.095 0.000 2.119 283 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 283 R C 2.192 178.609 176.300 0.196 0.000 1.146 283 R CA 1.629 57.816 56.100 0.144 0.000 0.962 283 R CB -0.873 29.465 30.300 0.064 0.000 0.863 283 R HN 0.133 nan 8.270 nan 0.000 0.442 284 A N -0.043 122.844 122.820 0.112 0.000 1.848 284 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 284 A C 2.240 179.879 177.584 0.092 0.000 1.220 284 A CA 2.602 54.687 52.037 0.081 0.000 0.645 284 A CB -1.512 17.514 19.000 0.044 0.000 0.842 284 A HN 0.402 nan 8.150 nan 0.000 0.451 285 T N -0.865 113.748 114.554 0.100 0.000 2.680 285 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 285 T C 1.508 176.232 174.700 0.041 0.000 1.033 285 T CA 1.955 64.102 62.100 0.080 0.000 1.152 285 T CB -0.521 68.452 68.868 0.176 0.000 0.859 285 T HN 0.451 nan 8.240 nan 0.000 0.452 286 F N 1.870 121.878 119.950 0.097 0.000 1.990 286 F HA 0.017 4.544 4.527 -0.000 0.000 0.294 286 F C 2.570 178.361 175.800 -0.015 0.000 1.177 286 F CA 1.411 59.496 58.000 0.141 0.000 1.167 286 F CB -0.994 38.173 39.000 0.279 0.000 0.971 286 F HN 0.139 nan 8.300 nan 0.000 0.483 287 A N -0.195 122.782 122.820 0.262 0.000 1.940 287 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 287 A C 2.301 179.830 177.584 -0.092 0.000 1.190 287 A CA 2.563 54.659 52.037 0.099 0.000 0.647 287 A CB -1.526 17.572 19.000 0.164 0.000 0.821 287 A HN 0.552 nan 8.150 nan 0.000 0.457 288 S N -0.804 114.837 115.700 -0.098 0.000 2.353 288 S HA -0.178 4.291 4.470 -0.000 0.000 0.222 288 S C 2.046 176.498 174.600 -0.246 0.000 1.035 288 S CA 1.364 59.481 58.200 -0.138 0.000 1.025 288 S CB -0.351 62.783 63.200 -0.110 0.000 0.902 288 S HN 0.602 nan 8.310 nan 0.000 0.440 289 Q N 0.283 119.823 119.800 -0.432 0.000 2.449 289 Q HA -0.056 4.284 4.340 -0.000 0.000 0.214 289 Q C 1.799 177.559 176.000 -0.401 0.000 0.986 289 Q CA 0.710 56.161 55.803 -0.587 0.000 0.893 289 Q CB -0.299 27.637 28.738 -1.337 0.000 0.940 289 Q HN 0.478 nan 8.270 nan 0.000 0.477 290 I N -0.253 120.117 120.570 -0.334 0.000 2.490 290 I HA -0.168 4.002 4.170 -0.000 0.000 0.234 290 I C 2.328 178.381 176.117 -0.107 0.000 1.066 290 I CA 1.659 62.875 61.300 -0.140 0.000 1.405 290 I CB -1.694 36.234 38.000 -0.119 0.000 1.191 290 I HN 0.193 nan 8.210 nan 0.000 0.433 291 T N -0.959 113.537 114.554 -0.097 0.000 2.882 291 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 291 T C 1.552 176.180 174.700 -0.121 0.000 1.104 291 T CA 2.236 64.282 62.100 -0.089 0.000 1.118 291 T CB -0.991 67.841 68.868 -0.061 0.000 0.831 291 T HN 0.553 nan 8.240 nan 0.000 0.529 292 T N -1.932 112.536 114.554 -0.144 0.000 3.044 292 T HA 0.318 4.668 4.350 -0.000 0.000 0.237 292 T C 2.261 176.853 174.700 -0.181 0.000 1.001 292 T CA 0.592 62.606 62.100 -0.142 0.000 1.160 292 T CB -0.853 67.940 68.868 -0.125 0.000 0.889 292 T HN 0.381 nan 8.240 nan 0.000 0.442 293 G N 1.058 109.741 108.800 -0.196 0.000 2.882 293 G HA2 0.262 4.222 3.960 -0.000 0.000 0.206 293 G HA3 0.262 4.222 3.960 -0.000 0.000 0.206 293 G C 0.380 174.928 174.900 -0.586 0.000 1.155 293 G CA -0.258 44.704 45.100 -0.231 0.000 0.800 293 G HN 0.647 nan 8.290 nan 0.000 0.524 294 I N 0.969 121.165 120.570 -0.624 0.000 2.385 294 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 294 I C -1.722 174.123 176.117 -0.454 0.000 0.988 294 I CA -2.304 58.478 61.300 -0.864 0.000 1.265 294 I CB 1.805 39.455 38.000 -0.583 0.000 1.388 294 I HN -0.060 nan 8.210 nan 0.000 0.480 310 T N 0.493 115.133 114.554 0.143 0.000 2.948 310 T HA 0.940 5.290 4.350 -0.000 0.000 0.285 310 T C -0.653 174.248 174.700 0.335 0.000 1.019 310 T CA -0.567 61.653 62.100 0.200 0.000 1.013 310 T CB 1.224 70.143 68.868 0.084 0.000 1.117 310 T HN 1.257 nan 8.240 nan 0.000 0.533 311 F N -1.804 118.172 119.950 0.044 0.000 2.693 311 F HA 0.732 5.259 4.527 -0.000 0.000 0.309 311 F C -1.428 174.429 175.800 0.096 0.000 1.129 311 F CA -1.930 56.105 58.000 0.059 0.000 0.948 311 F CB 0.320 39.349 39.000 0.049 0.000 1.315 311 F HN 0.793 nan 8.300 nan 0.000 0.447 312 C N 1.948 121.324 119.300 0.128 0.000 2.397 312 C HA 0.983 5.443 4.460 -0.000 0.000 0.343 312 C C 0.184 175.254 174.990 0.134 0.000 1.188 312 C CA -0.466 58.581 59.018 0.048 0.000 1.992 312 C CB 0.917 28.715 27.740 0.096 0.000 2.358 312 C HN 0.947 nan 8.230 nan 0.000 0.518 313 V N -0.118 119.861 119.914 0.109 0.000 3.232 313 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 313 V C -1.175 175.011 176.094 0.154 0.000 1.311 313 V CA -0.784 61.610 62.300 0.157 0.000 1.061 313 V CB 1.850 33.787 31.823 0.189 0.000 1.085 313 V HN 0.644 nan 8.190 nan 0.000 0.447 314 M N 2.593 122.264 119.600 0.118 0.000 2.088 314 M HA 0.716 5.196 4.480 -0.000 0.000 0.346 314 M C -1.063 175.315 176.300 0.129 0.000 1.111 314 M CA -0.953 54.412 55.300 0.108 0.000 1.017 314 M CB 0.618 33.233 32.600 0.024 0.000 1.568 314 M HN 0.705 nan 8.290 nan 0.000 0.445 315 L N 3.440 124.839 121.223 0.293 0.000 2.344 315 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 315 L C 0.093 177.301 176.870 0.564 0.000 1.035 315 L CA -0.291 54.739 54.840 0.317 0.000 0.807 315 L CB 1.444 43.548 42.059 0.074 0.000 1.237 315 L HN 0.614 nan 8.230 nan 0.000 0.442 316 R N 2.695 123.472 120.500 0.461 0.000 2.308 316 R HA 0.399 4.738 4.340 -0.000 0.000 0.305 316 R C -0.355 176.064 176.300 0.199 0.000 1.053 316 R CA -0.536 55.664 56.100 0.168 0.000 0.957 316 R CB 0.660 31.038 30.300 0.131 0.000 1.022 316 R HN 0.589 nan 8.270 nan 0.000 0.461 317 R N 2.323 122.835 120.500 0.019 0.000 2.543 317 R HA 0.055 4.395 4.340 -0.000 0.000 0.268 317 R C -0.614 175.542 176.300 -0.239 0.000 1.067 317 R CA -0.654 55.435 56.100 -0.017 0.000 1.142 317 R CB 0.509 30.782 30.300 -0.044 0.000 1.110 317 R HN 0.530 nan 8.270 nan 0.000 0.549 318 Y N 1.816 121.695 120.300 -0.702 0.000 2.632 318 Y HA -0.041 4.509 4.550 -0.000 0.000 0.329 318 Y C 0.082 175.732 175.900 -0.416 0.000 1.174 318 Y CA 0.209 57.774 58.100 -0.891 0.000 1.469 318 Y CB 0.356 38.239 38.460 -0.962 0.000 1.242 318 Y HN 0.320 nan 8.280 nan 0.000 0.540 319 R N 5.706 125.936 120.500 -0.450 0.000 2.441 319 R HA 0.184 4.524 4.340 -0.000 0.000 0.300 319 R C 0.847 177.119 176.300 -0.045 0.000 1.284 319 R CA 0.253 56.223 56.100 -0.217 0.000 1.069 319 R CB -0.158 29.999 30.300 -0.239 0.000 1.087 319 R HN 0.940 nan 8.270 nan 0.000 0.519 320 G N 2.532 111.438 108.800 0.178 0.000 2.580 320 G HA2 0.439 4.399 3.960 -0.000 0.000 0.225 320 G HA3 0.439 4.399 3.960 -0.000 0.000 0.225 320 G C -0.148 174.797 174.900 0.076 0.000 1.521 320 G CA -0.454 44.777 45.100 0.218 0.000 1.068 320 G HN 0.528 nan 8.290 nan 0.000 0.564 321 L N -3.595 117.647 121.223 0.032 0.000 2.982 321 L HA 0.623 4.963 4.340 -0.000 0.000 0.262 321 L C -1.461 175.403 176.870 -0.011 0.000 0.932 321 L CA -1.237 53.607 54.840 0.006 0.000 1.058 321 L CB 1.324 43.391 42.059 0.014 0.000 1.665 321 L HN 0.290 nan 8.230 nan 0.000 0.499 333 V N -2.011 117.835 119.914 -0.113 0.000 2.851 333 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 333 V C -0.725 175.226 176.094 -0.239 0.000 1.129 333 V CA -0.186 61.988 62.300 -0.209 0.000 0.932 333 V CB 1.460 33.125 31.823 -0.263 0.000 1.024 333 V HN 0.703 nan 8.190 nan 0.000 0.426 334 S N 2.842 118.366 115.700 -0.294 0.000 2.513 334 S HA 0.887 5.357 4.470 -0.000 0.000 0.299 334 S C -1.666 172.770 174.600 -0.273 0.000 1.087 334 S CA -0.346 57.735 58.200 -0.199 0.000 1.012 334 S CB 1.306 64.451 63.200 -0.092 0.000 1.044 334 S HN 0.730 nan 8.310 nan 0.000 0.485 335 Y N 1.615 121.916 120.300 0.002 0.000 2.425 335 Y HA 0.514 5.063 4.550 -0.000 0.000 0.344 335 Y C 0.047 175.966 175.900 0.032 0.000 0.969 335 Y CA -0.810 57.308 58.100 0.029 0.000 1.052 335 Y CB 1.989 40.446 38.460 -0.005 0.000 1.215 335 Y HN 0.615 nan 8.280 nan 0.000 0.451 336 E N 4.541 124.907 120.200 0.277 0.000 2.256 336 E HA 0.303 4.653 4.350 -0.000 0.000 0.268 336 E C -2.820 173.847 176.600 0.111 0.000 0.877 336 E CA -2.544 53.910 56.400 0.090 0.000 0.757 336 E CB 2.327 32.072 29.700 0.074 0.000 1.183 336 E HN 0.237 nan 8.360 nan 0.000 0.418 337 P HA -0.019 nan 4.420 nan 0.000 0.261 337 P C -1.024 176.164 177.300 -0.186 0.000 1.183 337 P CA 0.628 63.618 63.100 -0.183 0.000 0.761 337 P CB 0.171 31.572 31.700 -0.498 0.000 0.785 338 F N 2.345 122.266 119.950 -0.048 0.000 2.576 338 F HA 0.467 4.994 4.527 -0.000 0.000 0.313 338 F C 0.912 176.662 175.800 -0.084 0.000 1.078 338 F CA -0.956 57.018 58.000 -0.044 0.000 0.921 338 F CB 2.407 41.405 39.000 -0.004 0.000 1.232 338 F HN 0.138 nan 8.300 nan 0.000 0.459 339 R N 3.795 124.337 120.500 0.071 0.000 2.247 339 R HA 0.556 4.896 4.340 -0.000 0.000 0.329 339 R C -1.504 174.738 176.300 -0.098 0.000 1.014 339 R CA -0.243 55.832 56.100 -0.042 0.000 0.907 339 R CB 0.218 30.498 30.300 -0.032 0.000 1.146 339 R HN 0.639 nan 8.270 nan 0.000 0.499 340 L N 2.609 123.647 121.223 -0.307 0.000 2.439 340 L HA 0.543 4.883 4.340 -0.000 0.000 0.261 340 L C 0.822 177.574 176.870 -0.197 0.000 1.153 340 L CA -0.813 53.833 54.840 -0.324 0.000 0.808 340 L CB 1.387 43.112 42.059 -0.556 0.000 1.126 340 L HN 0.837 nan 8.230 nan 0.000 0.460 341 G N 2.371 111.124 108.800 -0.078 0.000 4.138 341 G HA2 0.458 4.418 3.960 -0.000 0.000 0.335 341 G HA3 0.458 4.418 3.960 -0.000 0.000 0.335 341 G C -0.595 174.316 174.900 0.018 0.000 1.517 341 G CA -0.408 44.697 45.100 0.009 0.000 0.960 341 G HN 0.193 nan 8.290 nan 0.000 0.493 342 L N 1.335 122.608 121.223 0.084 0.000 2.525 342 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 342 L C 0.675 177.527 176.870 -0.029 0.000 1.218 342 L CA 0.911 55.737 54.840 -0.024 0.000 0.878 342 L CB 0.652 42.733 42.059 0.035 0.000 1.127 342 L HN 0.266 nan 8.230 nan 0.000 0.492 343 T N 4.012 118.464 114.554 -0.171 0.000 3.186 343 T HA 0.404 4.754 4.350 -0.000 0.000 0.320 343 T C -0.583 174.032 174.700 -0.142 0.000 0.955 343 T CA -0.408 61.665 62.100 -0.045 0.000 1.030 343 T CB 0.060 68.912 68.868 -0.026 0.000 1.013 343 T HN 0.021 nan 8.240 nan 0.000 0.454 344 F N 2.991 122.927 119.950 -0.023 0.000 2.412 344 F HA 0.666 5.192 4.527 -0.000 0.000 0.348 344 F C 1.085 176.870 175.800 -0.025 0.000 1.102 344 F CA -0.693 57.290 58.000 -0.028 0.000 1.196 344 F CB 0.701 39.681 39.000 -0.034 0.000 1.144 344 F HN 0.090 nan 8.300 nan 0.000 0.541 345 R N 1.513 122.075 120.500 0.103 0.000 2.651 345 R HA 0.274 4.614 4.340 -0.000 0.000 0.278 345 R C -0.997 175.321 176.300 0.029 0.000 1.010 345 R CA -1.036 55.095 56.100 0.052 0.000 0.896 345 R CB 2.274 32.582 30.300 0.013 0.000 1.211 345 R HN 0.745 nan 8.270 nan 0.000 0.456 346 E N 0.940 121.148 120.200 0.014 0.000 2.283 346 E HA 0.584 4.933 4.350 -0.000 0.000 0.271 346 E C -0.820 175.763 176.600 -0.028 0.000 1.031 346 E CA -0.532 55.861 56.400 -0.012 0.000 0.868 346 E CB 1.366 31.060 29.700 -0.009 0.000 1.094 346 E HN 0.628 nan 8.360 nan 0.000 0.401 347 A N 4.424 127.214 122.820 -0.050 0.000 2.310 347 A HA 0.462 4.782 4.320 -0.000 0.000 0.299 347 A C -2.260 175.301 177.584 -0.037 0.000 1.147 347 A CA -1.456 50.551 52.037 -0.049 0.000 0.818 347 A CB 0.346 19.305 19.000 -0.069 0.000 1.096 347 A HN 0.556 nan 8.150 nan 0.000 0.495 348 P HA 0.108 nan 4.420 nan 0.000 0.274 348 P C 0.453 177.743 177.300 -0.017 0.000 1.231 348 P CA -0.112 62.976 63.100 -0.019 0.000 0.790 348 P CB 1.011 32.701 31.700 -0.018 0.000 0.951 349 E N 1.263 121.458 120.200 -0.009 0.000 2.086 349 E HA -0.272 4.078 4.350 -0.000 0.000 0.205 349 E C 1.289 177.887 176.600 -0.002 0.000 1.027 349 E CA 1.935 58.333 56.400 -0.002 0.000 0.830 349 E CB -0.155 29.546 29.700 0.003 0.000 0.751 349 E HN 0.539 nan 8.360 nan 0.000 0.456 350 E N -0.627 119.571 120.200 -0.004 0.000 2.448 350 E HA -0.156 4.194 4.350 -0.000 0.000 0.203 350 E C 0.873 177.471 176.600 -0.005 0.000 1.046 350 E CA 0.974 57.373 56.400 -0.003 0.000 0.871 350 E CB 0.026 29.723 29.700 -0.005 0.000 0.790 350 E HN 0.285 nan 8.360 nan 0.000 0.545 351 A N 0.367 123.182 122.820 -0.009 0.000 2.545 351 A HA 0.213 4.533 4.320 -0.000 0.000 0.263 351 A C 0.166 177.742 177.584 -0.014 0.000 1.202 351 A CA -0.482 51.548 52.037 -0.012 0.000 0.959 351 A CB 0.391 19.378 19.000 -0.021 0.000 1.124 351 A HN -0.035 nan 8.150 nan 0.000 0.543 352 R N 1.730 122.226 120.500 -0.007 0.000 2.312 352 R HA 0.405 4.744 4.340 -0.000 0.000 0.311 352 R C -2.430 173.888 176.300 0.031 0.000 1.004 352 R CA -1.726 54.373 56.100 -0.001 0.000 0.902 352 R CB 0.868 31.171 30.300 0.006 0.000 1.073 352 R HN 0.242 nan 8.270 nan 0.000 0.457 353 P HA -0.008 nan 4.420 nan 0.000 0.272 353 P C -0.396 176.942 177.300 0.062 0.000 1.254 353 P CA -0.203 62.931 63.100 0.057 0.000 0.795 353 P CB 0.692 32.433 31.700 0.068 0.000 1.022 354 D N -0.787 119.634 120.400 0.034 0.000 2.363 354 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 354 D C 1.473 177.769 176.300 -0.008 0.000 0.994 354 D CA 0.635 54.645 54.000 0.017 0.000 0.890 354 D CB -0.413 40.392 40.800 0.008 0.000 0.906 354 D HN 0.457 nan 8.370 nan 0.000 0.530 355 N N -0.550 118.134 118.700 -0.028 0.000 2.412 355 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 355 N C 0.642 175.990 175.510 -0.270 0.000 1.101 355 N CA 0.346 53.313 53.050 -0.139 0.000 0.881 355 N CB -0.239 38.138 38.487 -0.185 0.000 0.969 355 N HN 0.215 nan 8.380 nan 0.000 0.459 356 Y N -0.264 119.997 120.300 -0.065 0.000 2.557 356 Y HA 0.377 4.927 4.550 -0.000 0.000 0.247 356 Y C 1.820 177.703 175.900 -0.029 0.000 1.164 356 Y CA -0.242 57.827 58.100 -0.052 0.000 1.218 356 Y CB 0.590 39.010 38.460 -0.066 0.000 1.210 356 Y HN -0.093 nan 8.280 nan 0.000 0.529 357 M N -0.943 118.701 119.600 0.074 0.000 2.545 357 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 357 M C 1.940 178.252 176.300 0.020 0.000 1.155 357 M CA 0.788 56.118 55.300 0.049 0.000 1.162 357 M CB -0.678 31.942 32.600 0.033 0.000 1.330 357 M HN 0.163 nan 8.290 nan 0.000 0.479 358 V N -1.071 118.839 119.914 -0.006 0.000 3.573 358 V HA 0.107 4.227 4.120 -0.000 0.000 0.270 358 V C 0.795 176.875 176.094 -0.024 0.000 1.221 358 V CA 0.402 62.691 62.300 -0.018 0.000 1.163 358 V CB -1.445 30.358 31.823 -0.032 0.000 0.847 358 V HN 0.364 nan 8.190 nan 0.000 0.468 359 S N -0.588 115.099 115.700 -0.021 0.000 2.661 359 S HA 0.488 4.958 4.470 -0.000 0.000 0.285 359 S C 0.040 174.652 174.600 0.019 0.000 1.138 359 S CA -0.258 57.932 58.200 -0.017 0.000 0.855 359 S CB 1.383 64.549 63.200 -0.057 0.000 1.136 359 S HN 0.213 nan 8.310 nan 0.000 0.484 360 N N 0.682 119.394 118.700 0.020 0.000 2.550 360 N HA 0.190 4.930 4.740 -0.000 0.000 0.186 360 N C 1.120 176.666 175.510 0.061 0.000 1.110 360 N CA 0.603 53.673 53.050 0.033 0.000 0.912 360 N CB -0.440 38.060 38.487 0.022 0.000 0.968 360 N HN 0.813 nan 8.380 nan 0.000 0.448 361 G N -0.287 108.561 108.800 0.080 0.000 2.846 361 G HA2 0.140 4.100 3.960 -0.000 0.000 0.257 361 G HA3 0.140 4.100 3.960 -0.000 0.000 0.257 361 G C -0.179 174.851 174.900 0.217 0.000 1.253 361 G CA 0.003 45.199 45.100 0.159 0.000 0.918 361 G HN 0.150 nan 8.290 nan 0.000 0.597 362 T N -1.345 113.359 114.554 0.250 0.000 2.886 362 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 362 T C -0.442 174.198 174.700 -0.099 0.000 1.012 362 T CA -0.756 61.401 62.100 0.095 0.000 0.982 362 T CB 0.907 69.803 68.868 0.048 0.000 1.018 362 T HN 0.540 nan 8.240 nan 0.000 0.451 363 N N 5.765 124.270 118.700 -0.325 0.000 2.767 363 N HA 0.204 4.944 4.740 -0.000 0.000 0.238 363 N C -0.054 175.307 175.510 -0.248 0.000 1.083 363 N CA -0.666 52.017 53.050 -0.611 0.000 0.964 363 N CB 0.229 38.310 38.487 -0.677 0.000 1.252 363 N HN 0.464 nan 8.380 nan 0.000 0.512 364 M N 2.623 122.148 119.600 -0.125 0.000 2.233 364 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 364 M C -0.536 175.763 176.300 -0.001 0.000 1.176 364 M CA -0.397 54.909 55.300 0.009 0.000 1.150 364 M CB 0.961 33.640 32.600 0.130 0.000 1.530 364 M HN 0.331 nan 8.290 nan 0.000 0.459 365 L N 3.671 124.896 121.223 0.003 0.000 2.381 365 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 365 L C -0.726 176.065 176.870 -0.132 0.000 0.988 365 L CA -0.141 54.671 54.840 -0.046 0.000 0.824 365 L CB 1.711 43.744 42.059 -0.043 0.000 1.263 365 L HN 0.563 nan 8.230 nan 0.000 0.410 366 L N 4.390 125.488 121.223 -0.208 0.000 2.276 366 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 366 L C -0.662 176.056 176.870 -0.253 0.000 1.061 366 L CA -0.600 53.996 54.840 -0.407 0.000 0.807 366 L CB 1.521 43.317 42.059 -0.439 0.000 1.177 366 L HN 0.306 nan 8.230 nan 0.000 0.429 367 V N 6.753 126.516 119.914 -0.253 0.000 2.217 367 V HA 0.266 4.386 4.120 -0.000 0.000 0.264 367 V C 0.439 176.451 176.094 -0.137 0.000 1.107 367 V CA -0.356 61.868 62.300 -0.127 0.000 0.913 367 V CB 0.623 32.402 31.823 -0.073 0.000 1.153 367 V HN 0.522 nan 8.190 nan 0.000 0.469 368 I N 3.341 123.819 120.570 -0.153 0.000 2.363 368 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 368 I C 0.606 176.646 176.117 -0.128 0.000 1.075 368 I CA 0.136 61.346 61.300 -0.150 0.000 1.333 368 I CB 0.650 38.512 38.000 -0.230 0.000 1.415 368 I HN 0.563 nan 8.210 nan 0.000 0.502 369 C N 8.062 127.292 119.300 -0.116 0.000 2.138 369 C HA 0.632 5.092 4.460 -0.000 0.000 0.398 369 C C 1.115 175.996 174.990 -0.181 0.000 1.029 369 C CA -0.749 58.190 59.018 -0.131 0.000 1.426 369 C CB -1.630 26.073 27.740 -0.061 0.000 1.652 369 C HN 0.818 nan 8.230 nan 0.000 0.486 370 A N 4.705 127.300 122.820 -0.375 0.000 2.483 370 A HA 0.563 4.883 4.320 -0.000 0.000 0.238 370 A C 0.428 178.003 177.584 -0.015 0.000 1.070 370 A CA 0.528 52.392 52.037 -0.289 0.000 0.770 370 A CB 0.211 18.732 19.000 -0.799 0.000 1.008 370 A HN 0.835 nan 8.150 nan 0.000 0.497 371 T N 4.236 118.936 114.554 0.243 0.000 3.109 371 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 371 T C -2.910 171.709 174.700 -0.135 0.000 1.011 371 T CA -0.529 61.633 62.100 0.104 0.000 1.026 371 T CB 1.736 70.608 68.868 0.007 0.000 1.047 371 T HN 0.413 nan 8.240 nan 0.000 0.448 372 P HA 0.303 nan 4.420 nan 0.000 0.269 372 P C -0.525 176.540 177.300 -0.392 0.000 1.215 372 P CA -0.474 62.143 63.100 -0.805 0.000 0.780 372 P CB 0.358 31.702 31.700 -0.594 0.000 0.898 373 I N -1.035 119.312 120.570 -0.372 0.000 2.420 373 I HA 0.459 4.629 4.170 -0.000 0.000 0.282 373 I C -0.225 175.839 176.117 -0.087 0.000 1.019 373 I CA -1.135 60.065 61.300 -0.167 0.000 1.130 373 I CB 1.373 39.322 38.000 -0.086 0.000 1.262 373 I HN -0.051 nan 8.210 nan 0.000 0.454 374 K N 3.304 123.675 120.400 -0.049 0.000 2.118 374 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 374 K C 0.234 176.867 176.600 0.055 0.000 1.000 374 K CA -0.425 55.873 56.287 0.018 0.000 0.929 374 K CB 1.978 34.464 32.500 -0.023 0.000 1.021 374 K HN 0.741 nan 8.250 nan 0.000 0.463 375 S N 0.147 115.908 115.700 0.102 0.000 2.584 375 S HA -0.018 4.452 4.470 -0.000 0.000 0.270 375 S C 1.104 175.609 174.600 -0.157 0.000 1.346 375 S CA -0.087 58.090 58.200 -0.037 0.000 1.018 375 S CB 0.669 63.871 63.200 0.003 0.000 0.899 375 S HN 0.551 nan 8.310 nan 0.000 0.542 376 S N 2.200 117.662 115.700 -0.396 0.000 2.548 376 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 376 S C -0.571 173.783 174.600 -0.409 0.000 0.976 376 S CA -0.344 57.605 58.200 -0.418 0.000 0.908 376 S CB -0.274 62.618 63.200 -0.513 0.000 0.781 376 S HN 0.698 nan 8.310 nan 0.000 0.519 377 Y N 2.541 122.812 120.300 -0.048 0.000 2.367 377 Y HA 0.338 4.888 4.550 -0.000 0.000 0.342 377 Y C 1.202 177.089 175.900 -0.022 0.000 0.979 377 Y CA -0.676 57.402 58.100 -0.037 0.000 1.161 377 Y CB 0.948 39.373 38.460 -0.059 0.000 1.155 377 Y HN 0.187 nan 8.280 nan 0.000 0.503 378 K N 0.732 121.204 120.400 0.120 0.000 2.325 378 K HA 0.198 4.517 4.320 -0.000 0.000 0.203 378 K C -0.075 176.565 176.600 0.066 0.000 1.128 378 K CA 0.341 56.670 56.287 0.070 0.000 0.931 378 K CB 0.056 32.579 32.500 0.039 0.000 1.125 378 K HN 0.374 nan 8.250 nan 0.000 0.487 379 V N 1.422 121.379 119.914 0.071 0.000 2.364 379 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 379 V C -2.828 173.296 176.094 0.049 0.000 1.036 379 V CA -2.690 59.641 62.300 0.052 0.000 0.880 379 V CB 0.640 32.490 31.823 0.045 0.000 0.991 379 V HN -0.026 nan 8.190 nan 0.000 0.460 380 P HA 0.074 nan 4.420 nan 0.000 0.261 380 P C -0.135 177.164 177.300 -0.002 0.000 1.173 380 P CA 0.838 63.941 63.100 0.005 0.000 0.760 380 P CB 0.088 31.791 31.700 0.004 0.000 0.783 381 D N -0.355 120.027 120.400 -0.030 0.000 2.772 381 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 381 D C 0.209 176.512 176.300 0.006 0.000 1.143 381 D CA 1.061 55.047 54.000 -0.025 0.000 0.700 381 D CB -1.323 39.471 40.800 -0.011 0.000 1.076 381 D HN 0.644 nan 8.370 nan 0.000 0.430 382 E N 0.216 120.431 120.200 0.025 0.000 2.338 382 E HA 0.293 4.643 4.350 -0.000 0.000 0.272 382 E C 0.310 176.963 176.600 0.088 0.000 1.029 382 E CA -0.447 55.992 56.400 0.066 0.000 0.872 382 E CB 1.251 31.014 29.700 0.106 0.000 1.015 382 E HN 0.424 nan 8.360 nan 0.000 0.417 383 I N 5.568 126.190 120.570 0.086 0.000 2.934 383 I HA 0.115 4.285 4.170 -0.000 0.000 0.312 383 I C -0.876 175.305 176.117 0.105 0.000 1.342 383 I CA -0.685 60.681 61.300 0.110 0.000 0.946 383 I CB 0.101 38.141 38.000 0.067 0.000 2.034 383 I HN 0.583 nan 8.210 nan 0.000 0.604 384 L N 1.558 122.868 121.223 0.145 0.000 2.777 384 L HA 0.443 4.783 4.340 -0.000 0.000 0.195 384 L C 0.925 177.896 176.870 0.169 0.000 1.190 384 L CA 0.436 55.349 54.840 0.122 0.000 0.933 384 L CB 0.718 42.844 42.059 0.112 0.000 1.758 384 L HN 0.445 nan 8.230 nan 0.000 0.515 385 S N -2.168 113.618 115.700 0.142 0.000 3.756 385 S HA 0.053 4.523 4.470 -0.000 0.000 0.183 385 S C 0.963 175.660 174.600 0.162 0.000 1.093 385 S CA -0.221 58.086 58.200 0.179 0.000 1.303 385 S CB 0.053 63.288 63.200 0.059 0.000 1.593 385 S HN 0.495 nan 8.310 nan 0.000 0.841 386 Q N 1.088 120.949 119.800 0.100 0.000 2.366 386 Q HA -0.131 4.209 4.340 -0.000 0.000 0.214 386 Q C 1.321 177.358 176.000 0.062 0.000 0.994 386 Q CA 1.412 57.260 55.803 0.075 0.000 0.909 386 Q CB -0.260 28.506 28.738 0.047 0.000 0.918 386 Q HN 0.465 nan 8.270 nan 0.000 0.436 387 K N -0.589 119.850 120.400 0.065 0.000 2.379 387 K HA 0.089 4.408 4.320 -0.000 0.000 0.194 387 K C 0.894 177.516 176.600 0.037 0.000 1.031 387 K CA -0.109 56.203 56.287 0.041 0.000 1.037 387 K CB 0.440 32.960 32.500 0.033 0.000 0.824 387 K HN -0.085 nan 8.250 nan 0.000 0.516 388 S N 2.035 117.783 115.700 0.080 0.000 2.603 388 S HA 0.228 4.698 4.470 -0.000 0.000 0.268 388 S C -2.380 172.241 174.600 0.035 0.000 1.317 388 S CA -1.284 56.959 58.200 0.071 0.000 1.012 388 S CB 0.666 63.952 63.200 0.144 0.000 0.926 388 S HN 0.025 nan 8.310 nan 0.000 0.539 389 P HA 0.458 nan 4.420 nan 0.000 0.292 389 P C -1.740 175.620 177.300 0.100 0.000 1.300 389 P CA -0.846 62.278 63.100 0.039 0.000 0.900 389 P CB 0.940 32.636 31.700 -0.006 0.000 1.139 390 K N 2.234 122.681 120.400 0.078 0.000 2.265 390 K HA 0.550 4.870 4.320 -0.000 0.000 0.267 390 K C -0.605 176.058 176.600 0.105 0.000 0.994 390 K CA -0.481 55.820 56.287 0.024 0.000 0.860 390 K CB 0.827 33.315 32.500 -0.020 0.000 1.099 390 K HN 0.508 nan 8.250 nan 0.000 0.448 391 F N -0.156 119.735 119.950 -0.097 0.000 2.581 391 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 391 F C -1.148 174.540 175.800 -0.187 0.000 1.113 391 F CA -1.221 56.710 58.000 -0.115 0.000 0.935 391 F CB 1.166 40.110 39.000 -0.094 0.000 1.232 391 F HN 0.414 nan 8.300 nan 0.000 0.445 392 A N 4.493 127.153 122.820 -0.265 0.000 2.312 392 A HA 0.887 5.207 4.320 -0.000 0.000 0.328 392 A C -0.893 176.549 177.584 -0.237 0.000 1.158 392 A CA -0.843 50.882 52.037 -0.519 0.000 0.821 392 A CB 0.819 19.363 19.000 -0.760 0.000 1.170 392 A HN 0.822 nan 8.150 nan 0.000 0.490 393 I N 0.905 121.312 120.570 -0.271 0.000 2.608 393 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 393 I C -0.023 176.082 176.117 -0.020 0.000 1.049 393 I CA -0.615 60.670 61.300 -0.025 0.000 1.063 393 I CB 2.257 40.338 38.000 0.135 0.000 1.248 393 I HN 0.822 nan 8.210 nan 0.000 0.424 394 R N 5.523 126.067 120.500 0.073 0.000 2.514 394 R HA 0.455 4.794 4.340 -0.000 0.000 0.296 394 R C -1.488 174.934 176.300 0.203 0.000 1.012 394 R CA -0.542 55.621 56.100 0.104 0.000 0.897 394 R CB 1.172 31.468 30.300 -0.005 0.000 1.184 394 R HN 0.777 nan 8.270 nan 0.000 0.440 395 H N 1.319 120.515 119.070 0.210 0.000 2.569 395 H HA 0.323 4.879 4.556 -0.000 0.000 0.357 395 H C -0.742 174.731 175.328 0.243 0.000 1.153 395 H CA -0.636 55.531 56.048 0.199 0.000 1.193 395 H CB 1.825 31.720 29.762 0.222 0.000 1.602 395 H HN 0.556 nan 8.280 nan 0.000 0.523 396 T N -0.108 114.586 114.554 0.233 0.000 2.680 396 T HA 0.222 4.572 4.350 -0.000 0.000 0.314 396 T C 1.577 176.401 174.700 0.207 0.000 1.045 396 T CA 0.492 62.712 62.100 0.200 0.000 1.025 396 T CB 0.117 69.084 68.868 0.165 0.000 1.000 396 T HN 0.756 nan 8.240 nan 0.000 0.535 397 A N 0.986 123.901 122.820 0.158 0.000 1.972 397 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 397 A C 2.327 179.983 177.584 0.119 0.000 1.169 397 A CA 2.043 54.153 52.037 0.121 0.000 0.635 397 A CB -1.300 17.747 19.000 0.077 0.000 0.810 397 A HN 1.030 nan 8.150 nan 0.000 0.446 398 T N -4.030 110.595 114.554 0.119 0.000 3.284 398 T HA 0.379 4.729 4.350 -0.000 0.000 0.252 398 T C 1.371 176.140 174.700 0.115 0.000 1.144 398 T CA 1.052 63.206 62.100 0.090 0.000 1.021 398 T CB -0.326 68.586 68.868 0.074 0.000 0.984 398 T HN 1.665 nan 8.240 nan 0.000 0.545 399 G N 1.772 110.702 108.800 0.216 0.000 2.253 399 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 399 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 399 G C 0.156 175.188 174.900 0.220 0.000 0.998 399 G CA 0.052 45.303 45.100 0.251 0.000 0.621 399 G HN 1.091 nan 8.290 nan 0.000 0.524 400 I N 1.079 121.770 120.570 0.201 0.000 2.474 400 I HA 0.606 4.776 4.170 -0.000 0.000 0.287 400 I C 0.923 177.158 176.117 0.197 0.000 1.048 400 I CA -1.020 60.378 61.300 0.162 0.000 1.383 400 I CB 0.535 38.599 38.000 0.106 0.000 1.412 400 I HN 0.142 nan 8.210 nan 0.000 0.531 401 I N 6.187 126.849 120.570 0.154 0.000 2.880 401 I HA -0.126 4.043 4.170 -0.000 0.000 0.296 401 I C 1.277 177.417 176.117 0.039 0.000 1.220 401 I CA 0.880 62.254 61.300 0.124 0.000 1.435 401 I CB 0.878 38.898 38.000 0.035 0.000 1.339 401 I HN 0.912 nan 8.210 nan 0.000 0.583 402 S N 2.716 118.409 115.700 -0.011 0.000 2.651 402 S HA 0.256 4.725 4.470 -0.000 0.000 0.259 402 S C -0.043 174.225 174.600 -0.553 0.000 1.073 402 S CA -0.433 57.606 58.200 -0.269 0.000 1.090 402 S CB 0.274 63.294 63.200 -0.299 0.000 1.042 402 S HN 0.744 nan 8.310 nan 0.000 0.581 403 H N 0.397 119.449 119.070 -0.031 0.000 3.085 403 H HA 0.655 5.211 4.556 -0.000 0.000 0.356 403 H C -1.403 173.904 175.328 -0.036 0.000 1.178 403 H CA -0.656 55.363 56.048 -0.049 0.000 1.214 403 H CB 2.102 31.806 29.762 -0.097 0.000 1.881 403 H HN 0.334 nan 8.280 nan 0.000 0.538 404 V N 0.499 120.475 119.914 0.102 0.000 2.569 404 V HA 0.432 4.551 4.120 -0.000 0.000 0.301 404 V C -0.644 175.487 176.094 0.062 0.000 1.044 404 V CA -0.808 61.534 62.300 0.070 0.000 0.874 404 V CB 1.734 33.584 31.823 0.046 0.000 1.002 404 V HN 0.753 nan 8.190 nan 0.000 0.424 405 D N 4.197 124.634 120.400 0.062 0.000 2.525 405 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 405 D C 1.623 177.949 176.300 0.043 0.000 1.137 405 D CA 1.168 55.199 54.000 0.051 0.000 0.868 405 D CB 1.891 42.737 40.800 0.076 0.000 1.180 405 D HN 0.987 nan 8.370 nan 0.000 0.465 406 S N 2.023 117.740 115.700 0.028 0.000 2.382 406 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 406 S C 1.789 176.373 174.600 -0.027 0.000 1.027 406 S CA 0.828 59.037 58.200 0.015 0.000 0.991 406 S CB -0.217 63.001 63.200 0.029 0.000 0.823 406 S HN 0.523 nan 8.310 nan 0.000 0.469 407 A N 0.882 123.693 122.820 -0.015 0.000 2.292 407 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 407 A C 2.044 179.515 177.584 -0.188 0.000 1.209 407 A CA 1.177 53.187 52.037 -0.045 0.000 0.746 407 A CB -1.007 18.010 19.000 0.027 0.000 0.764 407 A HN 0.853 nan 8.150 nan 0.000 0.492 408 A N -1.439 121.210 122.820 -0.285 0.000 1.993 408 A HA 0.223 4.543 4.320 -0.000 0.000 0.207 408 A C 1.988 179.273 177.584 -0.498 0.000 1.224 408 A CA 0.868 52.450 52.037 -0.757 0.000 0.749 408 A CB -0.684 17.954 19.000 -0.604 0.000 0.884 408 A HN 0.587 nan 8.150 nan 0.000 0.467 409 V N 1.034 120.813 119.914 -0.225 0.000 2.370 409 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 409 V C 2.116 178.125 176.094 -0.142 0.000 1.068 409 V CA 2.795 65.033 62.300 -0.103 0.000 1.061 409 V CB -0.435 31.400 31.823 0.020 0.000 0.656 409 V HN 0.549 nan 8.190 nan 0.000 0.455 410 S N -0.253 115.344 115.700 -0.171 0.000 2.660 410 S HA 0.319 4.789 4.470 -0.000 0.000 0.223 410 S C 1.164 175.563 174.600 -0.335 0.000 0.963 410 S CA 0.647 58.738 58.200 -0.182 0.000 0.932 410 S CB 0.253 63.355 63.200 -0.162 0.000 0.775 410 S HN 0.807 nan 8.310 nan 0.000 0.531 411 A N 0.399 122.999 122.820 -0.366 0.000 2.628 411 A HA 0.633 4.953 4.320 -0.000 0.000 0.267 411 A C -0.323 177.180 177.584 -0.135 0.000 1.159 411 A CA -0.200 51.692 52.037 -0.241 0.000 0.972 411 A CB 0.516 19.293 19.000 -0.373 0.000 1.211 411 A HN 0.311 nan 8.150 nan 0.000 0.576 412 L N -1.603 119.436 121.223 -0.307 0.000 2.795 412 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 412 L C 1.011 177.598 176.870 -0.471 0.000 0.935 412 L CA 0.116 54.752 54.840 -0.340 0.000 0.985 412 L CB 1.060 43.035 42.059 -0.139 0.000 1.433 412 L HN 0.125 nan 8.230 nan 0.000 0.447 413 G N 1.178 109.544 108.800 -0.723 0.000 2.687 413 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 413 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 413 G C 0.214 175.005 174.900 -0.182 0.000 1.146 413 G CA 0.433 45.093 45.100 -0.734 0.000 0.787 413 G HN 0.514 nan 8.290 nan 0.000 0.532 414 Y N 0.100 120.382 120.300 -0.030 0.000 2.436 414 Y HA 0.293 4.842 4.550 -0.000 0.000 0.336 414 Y C 0.997 176.929 175.900 0.053 0.000 1.049 414 Y CA -0.932 57.193 58.100 0.042 0.000 1.294 414 Y CB 0.744 39.215 38.460 0.018 0.000 1.179 414 Y HN -0.132 nan 8.280 nan 0.000 0.520 415 L N 6.664 128.040 121.223 0.255 0.000 2.417 415 L HA 0.101 4.441 4.340 -0.000 0.000 0.268 415 L C -1.030 175.930 176.870 0.150 0.000 1.158 415 L CA -1.791 53.160 54.840 0.184 0.000 0.819 415 L CB 1.051 43.214 42.059 0.173 0.000 1.112 415 L HN 0.455 nan 8.230 nan 0.000 0.458 416 P HA -0.283 nan 4.420 nan 0.000 0.217 416 P C 0.910 178.251 177.300 0.069 0.000 1.158 416 P CA 1.539 64.687 63.100 0.080 0.000 0.887 416 P CB -0.054 31.695 31.700 0.081 0.000 0.792 417 Q N -0.738 119.114 119.800 0.086 0.000 2.561 417 Q HA -0.123 4.217 4.340 -0.000 0.000 0.217 417 Q C 0.887 176.924 176.000 0.061 0.000 0.980 417 Q CA 1.177 57.019 55.803 0.065 0.000 0.927 417 Q CB -0.945 27.838 28.738 0.074 0.000 0.980 417 Q HN 0.309 nan 8.270 nan 0.000 0.525 418 D N 0.245 120.696 120.400 0.084 0.000 2.346 418 D HA 0.149 4.788 4.640 -0.000 0.000 0.206 418 D C 1.723 178.047 176.300 0.041 0.000 1.001 418 D CA 0.300 54.361 54.000 0.101 0.000 0.871 418 D CB 0.433 41.360 40.800 0.212 0.000 0.943 418 D HN 0.285 nan 8.370 nan 0.000 0.518 419 L N 0.452 121.666 121.223 -0.015 0.000 2.349 419 L HA 0.157 4.497 4.340 -0.000 0.000 0.200 419 L C 0.565 177.411 176.870 -0.040 0.000 1.064 419 L CA -0.086 54.694 54.840 -0.101 0.000 0.821 419 L CB -0.120 41.818 42.059 -0.202 0.000 1.027 419 L HN -0.086 nan 8.230 nan 0.000 0.476 420 I N 0.082 120.639 120.570 -0.022 0.000 2.742 420 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 420 I C 1.036 177.152 176.117 -0.001 0.000 1.186 420 I CA 0.930 62.217 61.300 -0.021 0.000 1.417 420 I CB -0.228 37.748 38.000 -0.040 0.000 1.377 420 I HN 0.315 nan 8.210 nan 0.000 0.556 421 G N 4.483 113.289 108.800 0.011 0.000 2.491 421 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.203 421 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.203 421 G C 0.524 175.454 174.900 0.049 0.000 1.052 421 G CA -0.360 44.755 45.100 0.025 0.000 0.675 421 G HN 0.717 nan 8.290 nan 0.000 0.504 422 R N 0.987 121.529 120.500 0.070 0.000 2.500 422 R HA 0.587 4.927 4.340 -0.000 0.000 0.275 422 R C 0.433 176.818 176.300 0.142 0.000 1.051 422 R CA 0.430 56.598 56.100 0.113 0.000 1.088 422 R CB 1.290 31.695 30.300 0.175 0.000 1.063 422 R HN 0.254 nan 8.270 nan 0.000 0.511 423 S N 2.423 118.210 115.700 0.144 0.000 2.430 423 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 423 S C 1.456 176.172 174.600 0.193 0.000 1.186 423 S CA -0.466 57.816 58.200 0.137 0.000 1.060 423 S CB 0.114 63.372 63.200 0.097 0.000 0.966 423 S HN 0.671 nan 8.310 nan 0.000 0.501 424 I N 5.941 126.578 120.570 0.112 0.000 2.707 424 I HA -0.252 3.918 4.170 -0.000 0.000 0.266 424 I C 1.686 177.885 176.117 0.136 0.000 1.215 424 I CA 1.056 62.398 61.300 0.069 0.000 1.442 424 I CB -0.035 37.928 38.000 -0.063 0.000 1.108 424 I HN 0.739 nan 8.210 nan 0.000 0.464 425 M N -0.010 119.720 119.600 0.216 0.000 2.065 425 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 425 M C 1.829 178.233 176.300 0.174 0.000 1.071 425 M CA 1.864 57.359 55.300 0.326 0.000 1.109 425 M CB -1.544 31.178 32.600 0.204 0.000 1.313 425 M HN 0.205 nan 8.290 nan 0.000 0.408 426 D N 0.461 120.868 120.400 0.012 0.000 2.248 426 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 426 D C 1.532 177.532 176.300 -0.501 0.000 1.013 426 D CA 1.542 55.383 54.000 -0.265 0.000 0.883 426 D CB -0.622 39.856 40.800 -0.537 0.000 0.915 426 D HN 0.398 nan 8.370 nan 0.000 0.448 427 F N -0.753 118.891 119.950 -0.510 0.000 2.795 427 F HA 0.117 4.644 4.527 -0.000 0.000 0.303 427 F C 0.428 175.739 175.800 -0.815 0.000 1.186 427 F CA -0.086 57.382 58.000 -0.886 0.000 1.415 427 F CB -1.083 36.865 39.000 -1.753 0.000 1.106 427 F HN -0.073 nan 8.300 nan 0.000 0.558 428 Y N -1.365 118.894 120.300 -0.068 0.000 2.334 428 Y HA 0.307 4.857 4.550 -0.000 0.000 0.328 428 Y C 0.635 176.618 175.900 0.138 0.000 1.130 428 Y CA -1.394 56.772 58.100 0.110 0.000 1.163 428 Y CB 0.524 39.075 38.460 0.152 0.000 1.207 428 Y HN -0.156 nan 8.280 nan 0.000 0.471 429 H N 3.398 122.639 119.070 0.285 0.000 3.046 429 H HA -0.004 4.551 4.556 -0.000 0.000 0.303 429 H C 0.988 176.299 175.328 -0.027 0.000 1.002 429 H CA 0.132 56.166 56.048 -0.022 0.000 1.460 429 H CB 0.360 30.053 29.762 -0.115 0.000 1.493 429 H HN 0.615 nan 8.280 nan 0.000 0.559 430 H N 3.525 122.453 119.070 -0.237 0.000 2.496 430 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 430 H C 1.207 176.415 175.328 -0.200 0.000 1.107 430 H CA 1.696 57.632 56.048 -0.186 0.000 1.263 430 H CB 0.258 29.900 29.762 -0.200 0.000 1.369 430 H HN 0.768 nan 8.280 nan 0.000 0.541 431 E N -0.047 119.991 120.200 -0.269 0.000 2.250 431 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 431 E C 0.998 177.634 176.600 0.060 0.000 0.986 431 E CA 0.475 56.834 56.400 -0.068 0.000 0.849 431 E CB 0.258 29.943 29.700 -0.023 0.000 0.797 431 E HN 0.436 nan 8.360 nan 0.000 0.482 432 D N 0.464 120.939 120.400 0.125 0.000 2.333 432 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 432 D C 1.599 177.940 176.300 0.068 0.000 0.984 432 D CA 0.003 54.083 54.000 0.134 0.000 0.873 432 D CB 0.038 40.971 40.800 0.221 0.000 0.935 432 D HN -0.023 nan 8.370 nan 0.000 0.521 433 L N 0.734 122.002 121.223 0.074 0.000 2.113 433 L HA -0.300 4.039 4.340 -0.000 0.000 0.221 433 L C 2.210 179.082 176.870 0.004 0.000 1.084 433 L CA 1.580 56.449 54.840 0.048 0.000 0.787 433 L CB -0.854 41.254 42.059 0.081 0.000 0.893 433 L HN -0.006 nan 8.230 nan 0.000 0.440 434 S N -1.849 113.857 115.700 0.010 0.000 2.345 434 S HA -0.129 4.341 4.470 -0.000 0.000 0.220 434 S C 1.917 176.502 174.600 -0.025 0.000 1.031 434 S CA 1.337 59.535 58.200 -0.004 0.000 0.996 434 S CB -0.286 62.917 63.200 0.004 0.000 0.882 434 S HN 0.274 nan 8.310 nan 0.000 0.445 435 V N 2.445 122.347 119.914 -0.021 0.000 2.594 435 V HA -0.143 3.977 4.120 -0.000 0.000 0.253 435 V C 2.441 178.465 176.094 -0.116 0.000 1.069 435 V CA 1.334 63.608 62.300 -0.042 0.000 1.082 435 V CB -0.597 31.225 31.823 -0.002 0.000 0.680 435 V HN 0.460 nan 8.190 nan 0.000 0.469 436 M N -0.075 119.429 119.600 -0.159 0.000 2.077 436 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 436 M C 2.176 178.346 176.300 -0.217 0.000 1.070 436 M CA 1.682 56.783 55.300 -0.333 0.000 1.125 436 M CB -1.314 30.996 32.600 -0.483 0.000 1.339 436 M HN 0.281 nan 8.290 nan 0.000 0.409 437 K N 0.047 120.404 120.400 -0.072 0.000 2.160 437 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 437 K C 1.823 178.402 176.600 -0.034 0.000 1.047 437 K CA 1.873 58.163 56.287 0.005 0.000 0.930 437 K CB -0.041 32.458 32.500 -0.001 0.000 0.720 437 K HN 0.173 nan 8.250 nan 0.000 0.450 438 E N -0.202 119.952 120.200 -0.077 0.000 2.150 438 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 438 E C 1.440 177.963 176.600 -0.129 0.000 0.985 438 E CA 1.753 58.103 56.400 -0.084 0.000 0.814 438 E CB 0.054 29.709 29.700 -0.074 0.000 0.752 438 E HN 0.338 nan 8.360 nan 0.000 0.466 439 T N -0.961 113.466 114.554 -0.212 0.000 2.894 439 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 439 T C 1.348 175.857 174.700 -0.318 0.000 1.043 439 T CA 0.844 62.760 62.100 -0.306 0.000 1.141 439 T CB -0.553 68.007 68.868 -0.513 0.000 0.873 439 T HN 0.249 nan 8.240 nan 0.000 0.449 440 Y N 1.634 121.721 120.300 -0.354 0.000 2.365 440 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 440 Y C 2.626 178.449 175.900 -0.128 0.000 1.162 440 Y CA 0.953 58.898 58.100 -0.259 0.000 1.260 440 Y CB -0.058 38.298 38.460 -0.173 0.000 0.976 440 Y HN 0.325 nan 8.280 nan 0.000 0.548 441 E N -0.420 119.793 120.200 0.023 0.000 2.015 441 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 441 E C 2.036 178.615 176.600 -0.034 0.000 0.991 441 E CA 1.853 58.248 56.400 -0.010 0.000 0.802 441 E CB -0.039 29.635 29.700 -0.043 0.000 0.759 441 E HN 0.331 nan 8.360 nan 0.000 0.447 442 T N 0.747 115.241 114.554 -0.099 0.000 2.699 442 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 442 T C 1.966 176.674 174.700 0.014 0.000 1.036 442 T CA 1.376 63.361 62.100 -0.192 0.000 1.147 442 T CB -0.345 68.199 68.868 -0.539 0.000 0.862 442 T HN 0.004 nan 8.240 nan 0.000 0.446 443 V N 0.955 120.972 119.914 0.173 0.000 2.282 443 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 443 V C 2.456 178.649 176.094 0.165 0.000 1.057 443 V CA 1.901 64.361 62.300 0.266 0.000 1.032 443 V CB -0.592 31.340 31.823 0.181 0.000 0.645 443 V HN 0.352 nan 8.190 nan 0.000 0.447 444 M N 0.065 119.726 119.600 0.101 0.000 2.066 444 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 444 M C 2.077 178.389 176.300 0.021 0.000 1.074 444 M CA 1.833 57.165 55.300 0.052 0.000 1.114 444 M CB -0.746 31.874 32.600 0.033 0.000 1.306 444 M HN 0.112 nan 8.290 nan 0.000 0.411 445 K N -0.666 119.732 120.400 -0.003 0.000 2.360 445 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 445 K C 1.742 178.332 176.600 -0.016 0.000 1.046 445 K CA 0.691 56.963 56.287 -0.025 0.000 0.940 445 K CB -0.050 32.419 32.500 -0.053 0.000 0.748 445 K HN 0.142 nan 8.250 nan 0.000 0.465 446 K N -0.284 120.129 120.400 0.020 0.000 2.314 446 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 446 K C 1.881 178.514 176.600 0.056 0.000 1.045 446 K CA 0.560 56.880 56.287 0.056 0.000 0.988 446 K CB 0.227 32.830 32.500 0.171 0.000 0.783 446 K HN 0.226 nan 8.250 nan 0.000 0.484 447 G N 0.857 109.682 108.800 0.042 0.000 2.598 447 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 447 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 447 G C 1.331 176.214 174.900 -0.029 0.000 1.131 447 G CA 0.075 45.179 45.100 0.007 0.000 0.785 447 G HN 0.344 nan 8.290 nan 0.000 0.539 448 Q N -0.346 119.439 119.800 -0.024 0.000 2.061 448 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 448 Q C 1.226 177.203 176.000 -0.039 0.000 0.984 448 Q CA 1.196 56.975 55.803 -0.039 0.000 0.846 448 Q CB -0.126 28.592 28.738 -0.034 0.000 0.902 448 Q HN 0.346 nan 8.270 nan 0.000 0.421 449 T N 0.233 114.775 114.554 -0.020 0.000 2.738 449 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 449 T C -0.474 174.224 174.700 -0.002 0.000 0.962 449 T CA -0.587 61.504 62.100 -0.015 0.000 0.972 449 T CB 0.676 69.541 68.868 -0.006 0.000 0.928 449 T HN 0.266 nan 8.240 nan 0.000 0.474 450 A N 3.556 126.368 122.820 -0.015 0.000 2.520 450 A HA 0.537 4.857 4.320 -0.000 0.000 0.235 450 A C 1.708 179.309 177.584 0.029 0.000 1.065 450 A CA 0.458 52.497 52.037 0.003 0.000 0.764 450 A CB -0.778 18.219 19.000 -0.005 0.000 1.002 450 A HN 2.003 nan 8.150 nan 0.000 0.502 451 G N 0.458 109.290 108.800 0.052 0.000 2.417 451 G HA2 0.088 4.047 3.960 -0.000 0.000 0.233 451 G HA3 0.088 4.047 3.960 -0.000 0.000 0.233 451 G C 0.975 175.910 174.900 0.058 0.000 1.103 451 G CA 0.779 45.911 45.100 0.052 0.000 0.647 451 G HN 2.431 nan 8.290 nan 0.000 0.512 452 A N 0.066 122.925 122.820 0.065 0.000 2.644 452 A HA 0.507 4.827 4.320 -0.000 0.000 0.230 452 A C 0.952 178.611 177.584 0.126 0.000 1.080 452 A CA 2.113 54.207 52.037 0.095 0.000 0.773 452 A CB -0.047 19.017 19.000 0.105 0.000 1.007 452 A HN 2.409 nan 8.150 nan 0.000 0.512 453 S N -0.806 114.994 115.700 0.167 0.000 2.587 453 S HA 0.765 5.235 4.470 -0.000 0.000 0.269 453 S C -0.821 173.947 174.600 0.280 0.000 1.154 453 S CA -0.195 58.096 58.200 0.152 0.000 0.824 453 S CB 1.100 64.325 63.200 0.041 0.000 1.118 453 S HN 2.092 nan 8.310 nan 0.000 0.462 454 F N -1.616 118.414 119.950 0.133 0.000 2.652 454 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 454 F C -0.557 175.362 175.800 0.199 0.000 1.115 454 F CA -1.404 56.672 58.000 0.127 0.000 1.053 454 F CB -0.257 38.795 39.000 0.087 0.000 1.297 454 F HN 0.826 nan 8.300 nan 0.000 0.471 455 C N 2.086 121.562 119.300 0.293 0.000 2.779 455 C HA 0.760 5.220 4.460 -0.000 0.000 0.334 455 C C 0.888 176.126 174.990 0.413 0.000 1.406 455 C CA 0.614 59.788 59.018 0.260 0.000 2.281 455 C CB 0.798 28.664 27.740 0.211 0.000 2.437 455 C HN 1.114 nan 8.230 nan 0.000 0.748 456 S N -0.440 115.486 115.700 0.378 0.000 2.757 456 S HA 0.448 4.918 4.470 -0.000 0.000 0.285 456 S C -1.433 173.366 174.600 0.332 0.000 1.196 456 S CA -0.958 57.483 58.200 0.403 0.000 0.856 456 S CB 0.847 64.347 63.200 0.501 0.000 1.212 456 S HN 0.810 nan 8.310 nan 0.000 0.516 457 K N 0.711 121.288 120.400 0.294 0.000 2.336 457 K HA 0.354 4.674 4.320 -0.000 0.000 0.290 457 K C -2.724 174.087 176.600 0.352 0.000 1.067 457 K CA -1.092 55.349 56.287 0.255 0.000 0.962 457 K CB -0.881 31.727 32.500 0.180 0.000 1.008 457 K HN 0.214 nan 8.250 nan 0.000 0.467 458 P HA -0.184 nan 4.420 nan 0.000 0.260 458 P C -1.250 176.235 177.300 0.309 0.000 1.147 458 P CA 0.818 64.074 63.100 0.261 0.000 0.758 458 P CB -0.085 31.726 31.700 0.184 0.000 0.744 459 Y N 0.921 121.341 120.300 0.200 0.000 2.633 459 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 459 Y C 0.171 176.220 175.900 0.248 0.000 1.045 459 Y CA -1.843 56.389 58.100 0.220 0.000 1.098 459 Y CB 1.156 39.781 38.460 0.275 0.000 1.296 459 Y HN 0.091 nan 8.280 nan 0.000 0.494 460 R N 1.305 122.020 120.500 0.359 0.000 2.298 460 R HA 0.411 4.750 4.340 -0.000 0.000 0.310 460 R C -1.819 174.790 176.300 0.516 0.000 1.068 460 R CA -0.224 56.075 56.100 0.331 0.000 0.957 460 R CB 0.492 30.887 30.300 0.159 0.000 1.003 460 R HN 0.680 nan 8.270 nan 0.000 0.454 461 F N 3.390 123.484 119.950 0.241 0.000 2.539 461 F HA 0.210 4.737 4.527 -0.000 0.000 0.318 461 F C -0.561 175.216 175.800 -0.039 0.000 1.135 461 F CA -1.290 56.785 58.000 0.126 0.000 0.915 461 F CB 1.363 40.336 39.000 -0.045 0.000 1.176 461 F HN 0.257 nan 8.300 nan 0.000 0.440 462 L N 8.248 129.403 121.223 -0.112 0.000 2.456 462 L HA 0.302 4.642 4.340 -0.000 0.000 0.277 462 L C -0.092 176.976 176.870 0.329 0.000 1.124 462 L CA 0.148 54.797 54.840 -0.318 0.000 0.880 462 L CB -0.434 41.336 42.059 -0.482 0.000 1.192 462 L HN 0.711 nan 8.230 nan 0.000 0.463 463 I N 1.678 122.309 120.570 0.101 0.000 3.078 463 I HA 0.247 4.417 4.170 -0.000 0.000 0.318 463 I C 1.162 177.092 176.117 -0.310 0.000 1.016 463 I CA -0.754 60.564 61.300 0.029 0.000 1.130 463 I CB 0.622 38.534 38.000 -0.146 0.000 1.397 463 I HN 0.599 nan 8.210 nan 0.000 0.570 464 Q N 3.232 122.447 119.800 -0.976 0.000 1.991 464 Q HA -0.352 3.988 4.340 -0.000 0.000 0.213 464 Q C 1.619 177.465 176.000 -0.258 0.000 1.022 464 Q CA 3.308 58.644 55.803 -0.778 0.000 0.877 464 Q CB -1.211 27.121 28.738 -0.677 0.000 0.970 464 Q HN 0.920 nan 8.270 nan 0.000 0.414 465 N N -1.605 116.970 118.700 -0.208 0.000 2.184 465 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 465 N C 1.180 176.660 175.510 -0.051 0.000 1.011 465 N CA 1.155 54.151 53.050 -0.089 0.000 0.867 465 N CB -0.218 38.221 38.487 -0.079 0.000 0.993 465 N HN 0.558 nan 8.380 nan 0.000 0.433 466 G N -0.650 108.104 108.800 -0.077 0.000 2.425 466 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.177 466 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.177 466 G C -0.046 174.820 174.900 -0.055 0.000 0.999 466 G CA -0.110 44.962 45.100 -0.048 0.000 0.723 466 G HN 0.442 nan 8.290 nan 0.000 0.491 467 C N 0.778 120.034 119.300 -0.072 0.000 2.443 467 C HA 0.795 5.254 4.460 -0.000 0.000 0.369 467 C C 0.325 175.256 174.990 -0.098 0.000 1.241 467 C CA -0.715 58.295 59.018 -0.013 0.000 2.413 467 C CB -0.024 27.696 27.740 -0.032 0.000 2.451 467 C HN 0.311 nan 8.230 nan 0.000 0.595 468 Y N -0.100 120.188 120.300 -0.019 0.000 2.496 468 Y HA 0.648 5.198 4.550 -0.000 0.000 0.331 468 Y C 0.547 176.420 175.900 -0.045 0.000 1.140 468 Y CA -0.412 57.684 58.100 -0.006 0.000 1.166 468 Y CB 1.160 39.586 38.460 -0.057 0.000 1.249 468 Y HN 0.564 nan 8.280 nan 0.000 0.479 469 V N -0.115 119.874 119.914 0.124 0.000 3.167 469 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 469 V C -1.506 174.597 176.094 0.014 0.000 1.207 469 V CA -1.278 61.024 62.300 0.004 0.000 1.059 469 V CB 2.065 33.833 31.823 -0.091 0.000 1.079 469 V HN 0.422 nan 8.190 nan 0.000 0.446 470 L N 1.888 123.091 121.223 -0.034 0.000 2.296 470 L HA 0.649 4.988 4.340 -0.000 0.000 0.286 470 L C -0.707 176.090 176.870 -0.123 0.000 1.023 470 L CA -0.237 54.578 54.840 -0.042 0.000 0.812 470 L CB 1.228 43.303 42.059 0.027 0.000 1.223 470 L HN 0.540 nan 8.230 nan 0.000 0.421 471 L N 3.434 124.484 121.223 -0.289 0.000 2.307 471 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 471 L C -0.122 176.616 176.870 -0.220 0.000 1.023 471 L CA -0.501 54.099 54.840 -0.400 0.000 0.810 471 L CB 1.535 43.122 42.059 -0.786 0.000 1.231 471 L HN 0.539 nan 8.230 nan 0.000 0.423 472 E N 1.969 122.066 120.200 -0.171 0.000 2.042 472 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 472 E C -1.017 175.575 176.600 -0.014 0.000 0.975 472 E CA -0.146 56.244 56.400 -0.018 0.000 0.799 472 E CB 0.379 30.006 29.700 -0.122 0.000 1.131 472 E HN 0.587 nan 8.360 nan 0.000 0.423 473 T N 3.583 118.220 114.554 0.138 0.000 2.875 473 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 473 T C -0.284 174.392 174.700 -0.039 0.000 0.995 473 T CA -0.625 61.472 62.100 -0.005 0.000 1.060 473 T CB 1.124 69.932 68.868 -0.100 0.000 0.967 473 T HN 0.431 nan 8.240 nan 0.000 0.476 474 E N 2.579 122.664 120.200 -0.191 0.000 2.916 474 E HA 0.168 4.518 4.350 -0.000 0.000 0.217 474 E C -0.903 175.587 176.600 -0.183 0.000 1.100 474 E CA -0.762 55.570 56.400 -0.114 0.000 0.891 474 E CB 0.402 30.043 29.700 -0.098 0.000 1.311 474 E HN 0.544 nan 8.360 nan 0.000 0.421 475 W N 1.678 122.743 121.300 -0.391 0.000 2.231 475 W HA 0.126 4.786 4.660 -0.000 0.000 0.341 475 W C 0.938 177.319 176.519 -0.230 0.000 1.298 475 W CA 0.312 57.453 57.345 -0.340 0.000 1.266 475 W CB 0.587 29.718 29.460 -0.548 0.000 1.172 475 W HN 0.161 nan 8.180 nan 0.000 0.568 476 T N 1.075 115.735 114.554 0.176 0.000 2.868 476 T HA 0.709 5.059 4.350 -0.000 0.000 0.306 476 T C -0.727 174.102 174.700 0.214 0.000 1.224 476 T CA -0.452 61.743 62.100 0.160 0.000 1.012 476 T CB 1.129 70.068 68.868 0.118 0.000 1.221 476 T HN 0.635 nan 8.240 nan 0.000 0.499 477 S N 1.948 117.746 115.700 0.164 0.000 2.625 477 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 477 S C -1.681 172.911 174.600 -0.013 0.000 1.161 477 S CA -0.936 57.321 58.200 0.095 0.000 0.820 477 S CB 1.498 64.746 63.200 0.080 0.000 1.137 477 S HN 0.820 nan 8.310 nan 0.000 0.470 478 F N 1.678 121.309 119.950 -0.532 0.000 2.507 478 F HA 0.706 5.233 4.527 -0.000 0.000 0.328 478 F C -1.354 174.199 175.800 -0.410 0.000 1.136 478 F CA -0.728 56.916 58.000 -0.592 0.000 0.930 478 F CB 1.480 39.803 39.000 -1.128 0.000 1.166 478 F HN 0.566 nan 8.300 nan 0.000 0.436 479 V N 5.743 125.131 119.914 -0.876 0.000 2.398 479 V HA 0.197 4.316 4.120 -0.000 0.000 0.286 479 V C -0.079 175.324 176.094 -1.152 0.000 1.026 479 V CA -0.989 60.843 62.300 -0.780 0.000 0.868 479 V CB 1.365 32.944 31.823 -0.406 0.000 0.982 479 V HN 0.741 nan 8.190 nan 0.000 0.443 480 N N 7.990 126.183 118.700 -0.845 0.000 2.438 480 N HA 0.093 4.832 4.740 -0.000 0.000 0.267 480 N C -1.124 174.160 175.510 -0.377 0.000 1.222 480 N CA -1.402 51.326 53.050 -0.538 0.000 0.930 480 N CB 1.695 40.101 38.487 -0.135 0.000 1.083 480 N HN 0.343 nan 8.380 nan 0.000 0.476 481 P HA -0.138 nan 4.420 nan 0.000 0.215 481 P C 1.368 178.371 177.300 -0.496 0.000 1.153 481 P CA 1.359 64.106 63.100 -0.588 0.000 0.853 481 P CB 0.045 31.186 31.700 -0.933 0.000 0.788 482 W N 1.620 122.891 121.300 -0.049 0.000 2.376 482 W HA -0.027 4.632 4.660 -0.000 0.000 0.324 482 W C 1.595 178.091 176.519 -0.038 0.000 1.191 482 W CA 1.647 58.974 57.345 -0.030 0.000 1.282 482 W CB -1.886 27.569 29.460 -0.008 0.000 1.185 482 W HN 0.040 nan 8.180 nan 0.000 0.458 483 S N 2.060 117.890 115.700 0.218 0.000 4.087 483 S HA 0.225 4.694 4.470 -0.000 0.000 0.213 483 S C 0.627 175.236 174.600 0.015 0.000 1.415 483 S CA -0.474 57.783 58.200 0.096 0.000 0.893 483 S CB -0.228 63.026 63.200 0.090 0.000 1.529 483 S HN 0.084 nan 8.310 nan 0.000 0.457 484 R N 1.119 121.603 120.500 -0.026 0.000 2.431 484 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 484 R C -0.077 176.169 176.300 -0.090 0.000 1.283 484 R CA 0.777 56.826 56.100 -0.085 0.000 1.354 484 R CB -1.131 29.124 30.300 -0.075 0.000 0.816 484 R HN 0.579 nan 8.270 nan 0.000 0.519 485 K N 0.179 120.532 120.400 -0.079 0.000 2.106 485 K HA 0.367 4.687 4.320 -0.000 0.000 0.246 485 K C 0.139 176.666 176.600 -0.122 0.000 0.987 485 K CA -0.752 55.492 56.287 -0.072 0.000 0.904 485 K CB 1.140 33.622 32.500 -0.030 0.000 1.071 485 K HN -0.026 nan 8.250 nan 0.000 0.453 486 L N 1.991 123.156 121.223 -0.096 0.000 2.367 486 L HA 0.056 4.396 4.340 -0.000 0.000 0.275 486 L C 0.600 177.424 176.870 -0.078 0.000 1.129 486 L CA 0.207 54.974 54.840 -0.120 0.000 0.839 486 L CB 1.037 43.062 42.059 -0.058 0.000 1.133 486 L HN 0.747 nan 8.230 nan 0.000 0.453 487 E N 3.940 124.060 120.200 -0.134 0.000 2.099 487 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 487 E C -0.914 175.800 176.600 0.190 0.000 0.962 487 E CA 0.872 57.295 56.400 0.038 0.000 0.826 487 E CB 0.307 30.076 29.700 0.116 0.000 0.788 487 E HN 0.489 nan 8.360 nan 0.000 0.461 488 F N -2.817 117.215 119.950 0.136 0.000 2.703 488 F HA 0.560 5.087 4.527 -0.000 0.000 0.308 488 F C -1.519 174.307 175.800 0.045 0.000 1.126 488 F CA -1.596 56.450 58.000 0.078 0.000 0.959 488 F CB 0.809 39.879 39.000 0.116 0.000 1.297 488 F HN -0.346 nan 8.300 nan 0.000 0.441 489 V N 3.297 123.318 119.914 0.179 0.000 2.384 489 V HA 0.708 4.828 4.120 -0.000 0.000 0.287 489 V C -0.805 175.392 176.094 0.171 0.000 1.020 489 V CA -0.800 61.586 62.300 0.142 0.000 0.850 489 V CB 1.382 33.238 31.823 0.055 0.000 0.987 489 V HN 0.906 nan 8.190 nan 0.000 0.436 490 V N 4.687 124.764 119.914 0.272 0.000 2.555 490 V HA 0.970 5.090 4.120 -0.000 0.000 0.302 490 V C 0.204 176.289 176.094 -0.015 0.000 1.038 490 V CA 0.087 62.456 62.300 0.115 0.000 0.887 490 V CB 1.776 33.661 31.823 0.104 0.000 0.991 490 V HN 0.943 nan 8.190 nan 0.000 0.434 491 G N 4.242 112.871 108.800 -0.284 0.000 2.557 491 G HA2 0.580 4.540 3.960 -0.000 0.000 0.310 491 G HA3 0.580 4.540 3.960 -0.000 0.000 0.310 491 G C -1.435 172.850 174.900 -1.025 0.000 1.328 491 G CA -0.547 44.153 45.100 -0.666 0.000 0.945 491 G HN 0.909 nan 8.290 nan 0.000 0.494 492 H N 2.153 120.742 119.070 -0.801 0.000 2.640 492 H HA 0.345 4.900 4.556 -0.000 0.000 0.297 492 H C 0.142 174.982 175.328 -0.814 0.000 1.073 492 H CA -0.318 55.306 56.048 -0.706 0.000 1.305 492 H CB 0.387 29.921 29.762 -0.381 0.000 1.404 492 H HN 0.441 nan 8.280 nan 0.000 0.459 493 H N 2.618 121.307 119.070 -0.635 0.000 2.496 493 H HA 0.581 5.137 4.556 -0.000 0.000 0.342 493 H C 0.149 175.094 175.328 -0.638 0.000 1.170 493 H CA -0.636 54.962 56.048 -0.750 0.000 1.274 493 H CB 1.405 30.453 29.762 -1.191 0.000 1.538 493 H HN 0.585 nan 8.280 nan 0.000 0.542 494 R N 0.752 121.010 120.500 -0.403 0.000 2.510 494 R HA 0.289 4.629 4.340 -0.000 0.000 0.287 494 R C -1.220 174.727 176.300 -0.589 0.000 1.084 494 R CA -0.752 55.056 56.100 -0.486 0.000 0.934 494 R CB 2.840 32.755 30.300 -0.643 0.000 1.201 494 R HN 0.324 nan 8.270 nan 0.000 0.431 495 V N 5.070 124.783 119.914 -0.336 0.000 2.348 495 V HA 0.288 4.408 4.120 -0.000 0.000 0.270 495 V C -0.378 175.616 176.094 -0.167 0.000 1.037 495 V CA 0.015 62.198 62.300 -0.195 0.000 0.872 495 V CB 0.388 32.258 31.823 0.078 0.000 1.002 495 V HN 0.733 nan 8.190 nan 0.000 0.464 496 F N 3.886 123.860 119.950 0.040 0.000 2.746 496 F HA 0.408 4.935 4.527 -0.000 0.000 0.297 496 F C 1.083 176.898 175.800 0.025 0.000 1.113 496 F CA -0.087 57.937 58.000 0.040 0.000 1.367 496 F CB 0.144 39.164 39.000 0.033 0.000 1.111 496 F HN 0.545 nan 8.300 nan 0.000 0.590 497 Q N 0.619 120.508 119.800 0.148 0.000 2.394 497 Q HA 0.508 4.848 4.340 -0.000 0.000 0.261 497 Q C 0.145 176.122 176.000 -0.039 0.000 1.023 497 Q CA -0.399 55.443 55.803 0.064 0.000 0.720 497 Q CB 1.068 29.835 28.738 0.049 0.000 1.241 497 Q HN 0.254 nan 8.270 nan 0.000 0.483 498 G N 3.919 112.680 108.800 -0.065 0.000 2.744 498 G HA2 0.232 4.192 3.960 -0.000 0.000 0.257 498 G HA3 0.232 4.192 3.960 -0.000 0.000 0.257 498 G C -2.254 172.471 174.900 -0.292 0.000 1.244 498 G CA -0.674 44.257 45.100 -0.282 0.000 0.916 498 G HN 0.626 nan 8.290 nan 0.000 0.564 499 P HA 0.221 nan 4.420 nan 0.000 0.281 499 P C 0.366 177.584 177.300 -0.138 0.000 1.249 499 P CA -0.589 62.354 63.100 -0.261 0.000 0.810 499 P CB 2.280 33.776 31.700 -0.339 0.000 1.008 500 K N 0.911 121.267 120.400 -0.074 0.000 1.969 500 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 500 K C 1.095 177.676 176.600 -0.031 0.000 1.048 500 K CA 1.402 57.668 56.287 -0.035 0.000 0.948 500 K CB -0.123 32.371 32.500 -0.009 0.000 0.726 500 K HN 0.471 nan 8.250 nan 0.000 0.442 501 Q N 0.623 120.405 119.800 -0.030 0.000 2.296 501 Q HA 0.124 4.464 4.340 -0.000 0.000 0.257 501 Q C -1.033 174.950 176.000 -0.029 0.000 0.942 501 Q CA -0.595 55.198 55.803 -0.017 0.000 0.939 501 Q CB 1.141 29.875 28.738 -0.006 0.000 1.198 501 Q HN 0.401 nan 8.270 nan 0.000 0.429 502 C N 5.002 124.300 119.300 -0.003 0.000 3.946 502 C HA -0.033 4.427 4.460 -0.000 0.000 0.538 502 C C 0.669 175.676 174.990 0.029 0.000 1.047 502 C CA -0.362 58.671 59.018 0.025 0.000 1.063 502 C CB -3.113 24.665 27.740 0.062 0.000 1.372 502 C HN 0.927 nan 8.230 nan 0.000 0.632 503 N N 0.431 119.116 118.700 -0.025 0.000 1.464 503 N HA -0.151 4.589 4.740 -0.000 0.000 0.385 503 N C -0.023 175.483 175.510 -0.008 0.000 1.201 503 N CA 0.600 53.612 53.050 -0.064 0.000 0.758 503 N CB 0.549 38.922 38.487 -0.189 0.000 0.965 503 N HN 0.358 nan 8.380 nan 0.000 0.543 504 V N 4.701 124.674 119.914 0.099 0.000 2.838 504 V HA 0.251 4.371 4.120 -0.000 0.000 0.363 504 V C -0.174 176.245 176.094 0.541 0.000 1.324 504 V CA -0.346 62.142 62.300 0.313 0.000 1.220 504 V CB -1.456 30.475 31.823 0.179 0.000 1.328 504 V HN 0.848 nan 8.190 nan 0.000 0.595 505 F N 0.704 120.642 119.950 -0.021 0.000 2.905 505 F HA -0.268 4.259 4.527 -0.000 0.000 0.291 505 F C 1.355 177.155 175.800 -0.000 0.000 1.002 505 F CA 0.857 58.843 58.000 -0.024 0.000 0.978 505 F CB -1.599 37.398 39.000 -0.007 0.000 1.036 505 F HN 0.515 nan 8.300 nan 0.000 0.820 506 E N 1.722 122.003 120.200 0.134 0.000 3.388 506 E HA 0.802 5.152 4.350 -0.000 0.000 0.390 506 E C 0.625 177.267 176.600 0.071 0.000 0.432 506 E CA -0.153 56.304 56.400 0.095 0.000 2.109 506 E CB 0.480 30.219 29.700 0.066 0.000 2.195 506 E HN 0.712 nan 8.360 nan 0.000 0.488 507 A N -0.387 122.460 122.820 0.046 0.000 2.612 507 A HA 0.506 4.826 4.320 -0.000 0.000 0.301 507 A C -1.682 175.925 177.584 0.037 0.000 0.918 507 A CA -0.247 51.814 52.037 0.041 0.000 0.684 507 A CB 0.313 19.349 19.000 0.059 0.000 1.217 507 A HN 0.847 nan 8.150 nan 0.000 0.392 508 A N 1.900 124.742 122.820 0.036 0.000 3.399 508 A HA 0.701 5.021 4.320 -0.000 0.000 0.262 508 A C -2.441 175.169 177.584 0.044 0.000 1.145 508 A CA -0.677 51.383 52.037 0.038 0.000 0.916 508 A CB -0.005 19.016 19.000 0.036 0.000 1.360 508 A HN 0.563 nan 8.150 nan 0.000 0.628 509 P HA 0.031 nan 4.420 nan 0.000 0.290 509 P C 0.287 177.614 177.300 0.045 0.000 1.584 509 P CA 1.063 64.191 63.100 0.046 0.000 0.813 509 P CB -0.492 31.235 31.700 0.044 0.000 1.775 510 T N -2.149 112.435 114.554 0.050 0.000 3.332 510 T HA 0.387 4.737 4.350 -0.000 0.000 0.385 510 T C 0.470 175.206 174.700 0.059 0.000 1.695 510 T CA -0.853 61.275 62.100 0.047 0.000 1.397 510 T CB -1.026 67.867 68.868 0.042 0.000 1.100 510 T HN 0.228 nan 8.240 nan 0.000 0.669 511 C N 1.489 120.827 119.300 0.062 0.000 2.517 511 C HA 0.908 5.368 4.460 -0.000 0.000 0.357 511 C C -0.165 174.861 174.990 0.061 0.000 1.485 511 C CA -1.091 57.974 59.018 0.079 0.000 2.148 511 C CB 0.413 28.206 27.740 0.089 0.000 2.019 511 C HN 1.030 nan 8.230 nan 0.000 0.576 512 K N 1.340 121.779 120.400 0.065 0.000 2.690 512 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 512 K C -1.116 175.500 176.600 0.026 0.000 1.040 512 K CA -0.498 55.814 56.287 0.040 0.000 0.946 512 K CB 0.328 32.853 32.500 0.042 0.000 1.268 512 K HN 0.966 nan 8.250 nan 0.000 0.473 513 L N -1.034 120.186 121.223 -0.006 0.000 2.267 513 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 513 L C -0.508 176.337 176.870 -0.041 0.000 1.021 513 L CA -1.196 53.615 54.840 -0.049 0.000 0.861 513 L CB 1.149 43.149 42.059 -0.097 0.000 1.443 513 L HN 0.387 nan 8.230 nan 0.000 0.475 514 K N -0.176 120.189 120.400 -0.058 0.000 2.307 514 K HA 0.628 4.948 4.320 -0.000 0.000 0.239 514 K C -0.444 176.132 176.600 -0.041 0.000 1.083 514 K CA -0.549 55.714 56.287 -0.040 0.000 0.913 514 K CB 1.058 33.537 32.500 -0.035 0.000 1.322 514 K HN 0.651 nan 8.250 nan 0.000 0.514 515 I N -1.688 118.864 120.570 -0.030 0.000 3.394 515 I HA 0.347 4.517 4.170 -0.000 0.000 0.264 515 I C 1.582 177.682 176.117 -0.028 0.000 1.184 515 I CA 0.091 61.376 61.300 -0.026 0.000 0.890 515 I CB -0.260 37.730 38.000 -0.018 0.000 1.619 515 I HN 0.575 nan 8.210 nan 0.000 0.820 516 S N 0.021 115.707 115.700 -0.022 0.000 2.404 516 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 516 S C 1.504 176.092 174.600 -0.020 0.000 1.046 516 S CA 1.866 60.053 58.200 -0.021 0.000 1.135 516 S CB -0.624 62.567 63.200 -0.015 0.000 1.056 516 S HN 0.735 nan 8.310 nan 0.000 0.426 517 E N 1.169 121.359 120.200 -0.016 0.000 2.381 517 E HA 0.021 4.371 4.350 -0.000 0.000 0.198 517 E C 0.818 177.408 176.600 -0.017 0.000 1.204 517 E CA 0.398 56.789 56.400 -0.015 0.000 0.998 517 E CB -0.234 29.459 29.700 -0.011 0.000 1.080 517 E HN 0.692 nan 8.360 nan 0.000 0.481 518 E N -2.115 118.071 120.200 -0.024 0.000 2.624 518 E HA 0.143 4.493 4.350 -0.000 0.000 0.192 518 E C 1.191 177.766 176.600 -0.041 0.000 0.961 518 E CA 0.511 56.895 56.400 -0.028 0.000 1.632 518 E CB 0.342 30.025 29.700 -0.027 0.000 2.082 518 E HN 0.131 nan 8.360 nan 0.000 1.040 519 A N 1.168 123.958 122.820 -0.049 0.000 1.969 519 A HA -0.008 4.312 4.320 -0.000 0.000 0.205 519 A C 1.995 179.549 177.584 -0.050 0.000 1.364 519 A CA 0.387 52.383 52.037 -0.069 0.000 0.756 519 A CB -0.049 18.902 19.000 -0.082 0.000 0.988 519 A HN 0.029 nan 8.150 nan 0.000 0.490 520 Q N 0.718 120.496 119.800 -0.036 0.000 2.364 520 Q HA -0.069 4.271 4.340 -0.000 0.000 0.209 520 Q C 0.963 176.951 176.000 -0.019 0.000 0.977 520 Q CA 1.549 57.337 55.803 -0.025 0.000 0.885 520 Q CB -0.146 28.580 28.738 -0.020 0.000 0.941 520 Q HN 0.488 nan 8.270 nan 0.000 0.464 521 S N -0.103 115.585 115.700 -0.021 0.000 2.575 521 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 521 S C 1.201 175.794 174.600 -0.012 0.000 0.966 521 S CA -0.122 58.070 58.200 -0.014 0.000 0.911 521 S CB 0.225 63.416 63.200 -0.014 0.000 0.780 521 S HN 0.171 nan 8.310 nan 0.000 0.514 522 R N 1.483 121.973 120.500 -0.016 0.000 2.307 522 R HA 0.349 4.689 4.340 -0.000 0.000 0.200 522 R C 1.436 177.738 176.300 0.003 0.000 0.893 522 R CA 0.274 56.370 56.100 -0.006 0.000 1.042 522 R CB -0.163 30.124 30.300 -0.021 0.000 1.059 522 R HN 0.191 nan 8.270 nan 0.000 0.530 523 N N -0.844 117.853 118.700 -0.006 0.000 2.395 523 N HA -0.035 4.705 4.740 -0.000 0.000 0.175 523 N C 0.690 176.201 175.510 0.002 0.000 1.029 523 N CA 1.161 54.210 53.050 -0.000 0.000 0.897 523 N CB 0.294 38.776 38.487 -0.008 0.000 0.991 523 N HN 0.070 nan 8.380 nan 0.000 0.441 524 T N 0.789 115.342 114.554 -0.002 0.000 3.035 524 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 524 T C 1.867 176.567 174.700 0.000 0.000 1.109 524 T CA 0.561 62.660 62.100 -0.002 0.000 1.119 524 T CB 0.413 69.278 68.868 -0.004 0.000 0.900 524 T HN 0.266 nan 8.240 nan 0.000 0.503 525 R N 1.058 121.561 120.500 0.004 0.000 2.057 525 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 525 R C 2.558 178.865 176.300 0.011 0.000 1.136 525 R CA 0.931 57.035 56.100 0.007 0.000 0.968 525 R CB -0.284 30.024 30.300 0.013 0.000 0.863 525 R HN 0.524 nan 8.270 nan 0.000 0.433 526 I N -0.564 120.020 120.570 0.022 0.000 2.142 526 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 526 I C 1.571 177.693 176.117 0.008 0.000 1.078 526 I CA 1.570 62.887 61.300 0.028 0.000 1.343 526 I CB -0.486 37.545 38.000 0.051 0.000 1.046 526 I HN 0.031 nan 8.210 nan 0.000 0.405 527 K N 0.661 121.065 120.400 0.008 0.000 2.360 527 K HA -0.220 4.100 4.320 -0.000 0.000 0.201 527 K C 2.020 178.616 176.600 -0.006 0.000 1.046 527 K CA 1.741 58.029 56.287 0.002 0.000 0.940 527 K CB -0.187 32.315 32.500 0.003 0.000 0.748 527 K HN 0.578 nan 8.250 nan 0.000 0.465 528 E N 0.785 120.980 120.200 -0.008 0.000 2.230 528 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 528 E C 0.920 177.506 176.600 -0.024 0.000 0.987 528 E CA 0.869 57.262 56.400 -0.012 0.000 0.841 528 E CB 0.291 29.986 29.700 -0.008 0.000 0.783 528 E HN 0.165 nan 8.360 nan 0.000 0.481 529 D N 0.475 120.854 120.400 -0.035 0.000 2.091 529 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 529 D C 1.805 178.046 176.300 -0.098 0.000 0.980 529 D CA 1.070 55.021 54.000 -0.080 0.000 0.831 529 D CB -0.111 40.621 40.800 -0.114 0.000 0.987 529 D HN 0.255 nan 8.370 nan 0.000 0.460 530 I N 0.235 120.764 120.570 -0.067 0.000 2.502 530 I HA -0.227 3.943 4.170 -0.000 0.000 0.258 530 I C 1.982 178.082 176.117 -0.028 0.000 1.172 530 I CA 0.448 61.723 61.300 -0.041 0.000 1.430 530 I CB -0.221 37.773 38.000 -0.011 0.000 1.086 530 I HN -0.064 nan 8.210 nan 0.000 0.440 531 V N 0.527 120.424 119.914 -0.028 0.000 2.341 531 V HA -0.147 3.973 4.120 -0.000 0.000 0.240 531 V C 2.355 178.436 176.094 -0.022 0.000 1.035 531 V CA 1.348 63.637 62.300 -0.019 0.000 1.033 531 V CB -0.513 31.301 31.823 -0.014 0.000 0.678 531 V HN 0.260 nan 8.190 nan 0.000 0.464 532 K N 0.305 120.689 120.400 -0.027 0.000 2.521 532 K HA -0.183 4.137 4.320 -0.000 0.000 0.198 532 K C 1.495 178.083 176.600 -0.020 0.000 1.046 532 K CA 1.510 57.784 56.287 -0.022 0.000 0.931 532 K CB -0.141 32.346 32.500 -0.020 0.000 0.764 532 K HN 0.531 nan 8.250 nan 0.000 0.487 533 R N -2.756 117.729 120.500 -0.025 0.000 2.546 533 R HA 0.222 4.562 4.340 -0.000 0.000 0.110 533 R C 1.078 177.372 176.300 -0.011 0.000 1.422 533 R CA -0.120 55.970 56.100 -0.016 0.000 1.204 533 R CB -1.014 29.275 30.300 -0.018 0.000 1.036 533 R HN -0.036 nan 8.270 nan 0.000 0.417 534 L N 0.860 122.082 121.223 -0.003 0.000 2.848 534 L HA -0.421 3.919 4.340 -0.000 0.000 0.205 534 L C 1.554 178.427 176.870 0.004 0.000 2.222 534 L CA 2.997 57.842 54.840 0.009 0.000 0.720 534 L CB -1.226 40.840 42.059 0.011 0.000 1.637 534 L HN 0.648 nan 8.230 nan 0.000 0.399 535 A N -2.310 120.510 122.820 -0.001 0.000 2.013 535 A HA 0.203 4.523 4.320 -0.000 0.000 0.204 535 A C 0.900 178.478 177.584 -0.010 0.000 1.262 535 A CA 0.462 52.497 52.037 -0.003 0.000 0.800 535 A CB -0.229 18.770 19.000 -0.001 0.000 0.909 535 A HN 0.484 nan 8.150 nan 0.000 0.472 536 E N 2.310 122.503 120.200 -0.012 0.000 3.111 536 E HA 0.014 4.364 4.350 -0.000 0.000 0.230 536 E C -0.346 176.241 176.600 -0.023 0.000 1.035 536 E CA 0.351 56.741 56.400 -0.016 0.000 0.944 536 E CB -0.530 29.160 29.700 -0.016 0.000 0.919 536 E HN 0.359 nan 8.360 nan 0.000 0.554 537 T N 3.110 117.650 114.554 -0.024 0.000 2.888 537 T HA 0.124 4.474 4.350 -0.000 0.000 0.301 537 T C 0.019 174.695 174.700 -0.040 0.000 1.001 537 T CA -0.517 61.564 62.100 -0.032 0.000 1.147 537 T CB 0.598 69.450 68.868 -0.027 0.000 0.931 537 T HN 0.121 nan 8.240 nan 0.000 0.541 538 V N 4.335 124.216 119.914 -0.056 0.000 2.546 538 V HA 0.205 4.325 4.120 -0.000 0.000 0.284 538 V C 0.625 176.680 176.094 -0.063 0.000 1.050 538 V CA -0.681 61.582 62.300 -0.062 0.000 0.981 538 V CB 1.298 33.071 31.823 -0.084 0.000 0.990 538 V HN 1.052 nan 8.190 nan 0.000 0.474 539 S N 6.116 121.784 115.700 -0.054 0.000 2.565 539 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 539 S C 0.122 174.685 174.600 -0.063 0.000 1.326 539 S CA -0.810 57.359 58.200 -0.052 0.000 1.045 539 S CB 0.639 63.814 63.200 -0.041 0.000 0.918 539 S HN 0.633 nan 8.310 nan 0.000 0.505 540 R N 1.789 122.250 120.500 -0.065 0.000 2.627 540 R HA 0.241 4.581 4.340 -0.000 0.000 0.251 540 R C -2.908 173.354 176.300 -0.063 0.000 1.524 540 R CA -1.173 54.882 56.100 -0.075 0.000 1.606 540 R CB 0.275 30.512 30.300 -0.105 0.000 1.396 540 R HN 0.595 nan 8.270 nan 0.000 0.724 541 P HA 0.044 nan 4.420 nan 0.000 0.264 541 P C -0.321 176.954 177.300 -0.041 0.000 1.229 541 P CA 0.118 63.194 63.100 -0.041 0.000 0.780 541 P CB 0.623 32.303 31.700 -0.034 0.000 0.808 542 S N 1.684 117.360 115.700 -0.040 0.000 2.416 542 S HA 0.138 4.608 4.470 -0.000 0.000 0.287 542 S C 0.070 174.652 174.600 -0.030 0.000 1.139 542 S CA -0.914 57.263 58.200 -0.038 0.000 1.058 542 S CB 0.409 63.586 63.200 -0.039 0.000 0.967 542 S HN 0.480 nan 8.310 nan 0.000 0.495 543 D N 2.254 122.636 120.400 -0.029 0.000 2.488 543 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 543 D C 1.290 177.578 176.300 -0.021 0.000 1.138 543 D CA 0.609 54.595 54.000 -0.024 0.000 0.873 543 D CB 1.055 41.840 40.800 -0.024 0.000 1.183 543 D HN 0.529 nan 8.370 nan 0.000 0.458 544 T N 1.989 116.532 114.554 -0.018 0.000 2.770 544 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 544 T C 1.775 176.467 174.700 -0.014 0.000 1.039 544 T CA 1.359 63.450 62.100 -0.015 0.000 1.142 544 T CB -0.306 68.555 68.868 -0.012 0.000 0.868 544 T HN 0.248 nan 8.240 nan 0.000 0.435 545 V N 0.610 120.515 119.914 -0.014 0.000 2.244 545 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 545 V C 2.556 178.642 176.094 -0.014 0.000 1.042 545 V CA 2.528 64.820 62.300 -0.012 0.000 1.006 545 V CB -0.669 31.147 31.823 -0.011 0.000 0.641 545 V HN 0.490 nan 8.190 nan 0.000 0.446 546 K N -0.358 120.032 120.400 -0.017 0.000 2.032 546 K HA -0.311 4.009 4.320 -0.000 0.000 0.218 546 K C 2.267 178.854 176.600 -0.022 0.000 1.054 546 K CA 2.722 58.996 56.287 -0.020 0.000 0.941 546 K CB -0.443 32.043 32.500 -0.024 0.000 0.720 546 K HN 0.629 nan 8.250 nan 0.000 0.449 547 Q N -0.282 119.504 119.800 -0.022 0.000 2.182 547 Q HA -0.301 4.039 4.340 -0.000 0.000 0.213 547 Q C 2.062 178.052 176.000 -0.018 0.000 1.000 547 Q CA 2.061 57.850 55.803 -0.022 0.000 0.889 547 Q CB -0.145 28.582 28.738 -0.019 0.000 0.932 547 Q HN 0.277 nan 8.270 nan 0.000 0.415 548 E N 0.084 120.276 120.200 -0.014 0.000 2.033 548 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 548 E C 1.802 178.395 176.600 -0.011 0.000 0.979 548 E CA 0.884 57.277 56.400 -0.011 0.000 0.802 548 E CB -0.516 29.179 29.700 -0.008 0.000 0.763 548 E HN 0.156 nan 8.360 nan 0.000 0.449 549 V N 0.347 120.253 119.914 -0.012 0.000 2.231 549 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 549 V C 2.077 178.163 176.094 -0.014 0.000 1.058 549 V CA 2.890 65.184 62.300 -0.011 0.000 1.022 549 V CB -0.846 30.969 31.823 -0.012 0.000 0.640 549 V HN 0.392 nan 8.190 nan 0.000 0.445 550 S N -0.675 115.013 115.700 -0.021 0.000 2.440 550 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 550 S C 1.952 176.537 174.600 -0.024 0.000 1.010 550 S CA 1.684 59.867 58.200 -0.029 0.000 0.972 550 S CB -0.490 62.686 63.200 -0.040 0.000 0.774 550 S HN 0.592 nan 8.310 nan 0.000 0.501 551 R N 1.620 122.109 120.500 -0.017 0.000 2.119 551 R HA 0.180 4.520 4.340 -0.000 0.000 0.222 551 R C 2.238 178.535 176.300 -0.005 0.000 1.088 551 R CA 1.004 57.097 56.100 -0.011 0.000 0.984 551 R CB -0.280 30.015 30.300 -0.008 0.000 0.884 551 R HN 0.338 nan 8.270 nan 0.000 0.447 552 R N -0.604 119.894 120.500 -0.004 0.000 2.057 552 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 552 R C 0.177 176.478 176.300 0.002 0.000 1.136 552 R CA 1.149 57.249 56.100 -0.000 0.000 0.952 552 R CB -0.746 29.554 30.300 -0.001 0.000 0.848 552 R HN 0.267 nan 8.270 nan 0.000 0.430 553 C N 3.471 122.771 119.300 -0.001 0.000 1.448 553 C HA -0.090 4.370 4.460 -0.000 0.000 0.480 553 C C 1.731 176.728 174.990 0.012 0.000 1.396 553 C CA 0.173 59.193 59.018 0.002 0.000 1.697 553 C CB -1.088 26.648 27.740 -0.007 0.000 3.122 553 C HN 0.605 nan 8.230 nan 0.000 0.605 554 Q N 4.074 123.885 119.800 0.017 0.000 2.364 554 Q HA -0.056 4.284 4.340 -0.000 0.000 0.209 554 Q C 1.888 177.912 176.000 0.040 0.000 0.977 554 Q CA 2.132 57.950 55.803 0.025 0.000 0.885 554 Q CB -0.062 28.689 28.738 0.022 0.000 0.941 554 Q HN 0.911 nan 8.270 nan 0.000 0.464 555 A N -0.309 122.536 122.820 0.043 0.000 1.840 555 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 555 A C 1.838 179.485 177.584 0.105 0.000 1.198 555 A CA 1.128 53.206 52.037 0.069 0.000 0.608 555 A CB -0.858 18.178 19.000 0.061 0.000 0.839 555 A HN 0.413 nan 8.150 nan 0.000 0.443 556 L N 0.052 121.309 121.223 0.056 0.000 2.013 556 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 556 L C 2.858 179.769 176.870 0.068 0.000 1.073 556 L CA 2.115 56.962 54.840 0.011 0.000 0.753 556 L CB -1.159 40.864 42.059 -0.060 0.000 0.890 556 L HN 0.448 nan 8.230 nan 0.000 0.432 557 A N -1.498 121.354 122.820 0.053 0.000 1.852 557 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 557 A C 2.403 180.047 177.584 0.100 0.000 1.215 557 A CA 2.741 54.814 52.037 0.060 0.000 0.641 557 A CB -1.310 17.715 19.000 0.042 0.000 0.838 557 A HN 0.500 nan 8.150 nan 0.000 0.450 558 S N -1.214 114.545 115.700 0.098 0.000 2.383 558 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 558 S C 1.612 176.301 174.600 0.148 0.000 1.030 558 S CA 1.491 59.748 58.200 0.095 0.000 1.002 558 S CB -0.653 62.586 63.200 0.066 0.000 0.829 558 S HN 0.576 nan 8.310 nan 0.000 0.467 559 F N 2.219 122.173 119.950 0.007 0.000 2.043 559 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 559 F C 2.299 178.104 175.800 0.009 0.000 1.121 559 F CA 1.505 59.510 58.000 0.007 0.000 1.199 559 F CB -0.202 38.802 39.000 0.007 0.000 0.968 559 F HN 0.100 nan 8.300 nan 0.000 0.478 560 M N 0.430 120.361 119.600 0.552 0.000 2.080 560 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 560 M C 2.160 178.573 176.300 0.188 0.000 1.068 560 M CA 1.860 57.362 55.300 0.337 0.000 1.109 560 M CB -1.643 31.047 32.600 0.149 0.000 1.342 560 M HN 0.372 nan 8.290 nan 0.000 0.405 561 E N -0.229 120.050 120.200 0.133 0.000 2.130 561 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 561 E C 1.707 178.337 176.600 0.051 0.000 0.998 561 E CA 1.978 58.422 56.400 0.075 0.000 0.806 561 E CB 0.198 29.933 29.700 0.057 0.000 0.738 561 E HN 0.486 nan 8.360 nan 0.000 0.459 562 T N 1.263 115.838 114.554 0.035 0.000 2.668 562 T HA -0.132 4.218 4.350 -0.000 0.000 0.258 562 T C 1.717 176.410 174.700 -0.011 0.000 1.051 562 T CA 0.888 62.978 62.100 -0.017 0.000 1.155 562 T CB -0.511 68.306 68.868 -0.086 0.000 0.864 562 T HN 0.112 nan 8.240 nan 0.000 0.413 563 L N 1.166 122.380 121.223 -0.015 0.000 2.064 563 L HA -0.252 4.088 4.340 -0.000 0.000 0.234 563 L C 2.383 179.282 176.870 0.048 0.000 1.103 563 L CA 2.239 57.096 54.840 0.029 0.000 0.824 563 L CB -1.131 41.038 42.059 0.184 0.000 0.919 563 L HN 0.281 nan 8.230 nan 0.000 0.447 564 M N -0.545 119.097 119.600 0.070 0.000 2.163 564 M HA -0.309 4.171 4.480 -0.000 0.000 0.258 564 M C 2.071 178.391 176.300 0.033 0.000 1.071 564 M CA 2.641 57.974 55.300 0.055 0.000 1.093 564 M CB -0.585 32.049 32.600 0.057 0.000 1.285 564 M HN 0.524 nan 8.290 nan 0.000 0.420 565 D N -0.892 119.522 120.400 0.024 0.000 2.182 565 D HA -0.239 4.401 4.640 -0.000 0.000 0.201 565 D C 1.725 178.027 176.300 0.004 0.000 0.986 565 D CA 1.686 55.693 54.000 0.012 0.000 0.847 565 D CB -0.034 40.770 40.800 0.007 0.000 0.942 565 D HN 0.712 nan 8.370 nan 0.000 0.467 566 E N -0.772 119.427 120.200 -0.002 0.000 2.285 566 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 566 E C 1.759 178.359 176.600 0.001 0.000 0.997 566 E CA 0.617 57.012 56.400 -0.008 0.000 0.845 566 E CB 0.125 29.811 29.700 -0.024 0.000 0.782 566 E HN 0.196 nan 8.360 nan 0.000 0.491 567 V N 0.658 120.578 119.914 0.011 0.000 2.599 567 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 567 V C 2.265 178.367 176.094 0.014 0.000 1.046 567 V CA 1.335 63.644 62.300 0.016 0.000 1.065 567 V CB -0.082 31.758 31.823 0.027 0.000 0.703 567 V HN 0.259 nan 8.190 nan 0.000 0.464 568 S N -0.481 115.228 115.700 0.015 0.000 2.419 568 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 568 S C 2.098 176.703 174.600 0.008 0.000 1.019 568 S CA 1.467 59.674 58.200 0.013 0.000 0.982 568 S CB -0.195 63.013 63.200 0.013 0.000 0.789 568 S HN 0.476 nan 8.310 nan 0.000 0.490 569 R N 0.427 120.930 120.500 0.005 0.000 2.041 569 R HA 0.166 4.506 4.340 -0.000 0.000 0.221 569 R C 2.608 178.909 176.300 0.001 0.000 1.196 569 R CA 0.978 57.079 56.100 0.002 0.000 0.969 569 R CB -0.715 29.585 30.300 -0.001 0.000 0.858 569 R HN 0.359 nan 8.270 nan 0.000 0.444 570 A N 2.016 124.836 122.820 0.001 0.000 1.830 570 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 570 A C 1.565 179.150 177.584 0.002 0.000 1.218 570 A CA 2.204 54.241 52.037 0.000 0.000 0.628 570 A CB -1.140 17.860 19.000 -0.000 0.000 0.860 570 A HN 0.340 nan 8.150 nan 0.000 0.454 571 D N -0.682 119.721 120.400 0.005 0.000 2.332 571 D HA -0.152 4.488 4.640 -0.000 0.000 0.209 571 D C 1.527 177.829 176.300 0.005 0.000 0.988 571 D CA 0.934 54.937 54.000 0.006 0.000 0.912 571 D CB -0.012 40.794 40.800 0.010 0.000 0.899 571 D HN 0.256 nan 8.370 nan 0.000 0.477 572 L N 0.404 121.629 121.223 0.004 0.000 2.276 572 L HA 0.052 4.392 4.340 -0.000 0.000 0.194 572 L C 1.427 178.298 176.870 0.002 0.000 1.099 572 L CA 1.225 56.067 54.840 0.004 0.000 0.800 572 L CB -0.475 41.587 42.059 0.005 0.000 0.994 572 L HN -0.031 nan 8.230 nan 0.000 0.475 573 K N -0.625 119.775 120.400 0.001 0.000 2.522 573 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 573 K C 1.277 177.877 176.600 -0.001 0.000 1.026 573 K CA 0.784 57.071 56.287 0.000 0.000 1.119 573 K CB -0.052 32.448 32.500 -0.000 0.000 0.856 573 K HN 0.320 nan 8.250 nan 0.000 0.513 574 L N -0.455 120.767 121.223 -0.001 0.000 2.488 574 L HA 0.351 4.691 4.340 -0.000 0.000 0.186 574 L C 0.838 177.706 176.870 -0.002 0.000 1.124 574 L CA 0.722 55.561 54.840 -0.002 0.000 0.838 574 L CB 0.253 42.311 42.059 -0.002 0.000 1.107 574 L HN 0.485 nan 8.230 nan 0.000 0.494 575 E N 0.000 120.199 120.200 -0.002 0.000 2.725 575 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 575 E CA 0.000 nan 56.400 nan 0.000 0.976 575 E CB 0.000 nan 29.700 nan 0.000 0.812 575 E HN 0.000 nan 8.360 nan 0.000 0.440