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 3mss_1_A DATA FIRST_RESID 225 DATA SEQUENCE MDPSXXXYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLX DATA SEQUENCE XXXXXVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMXGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQ 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.461 176.300 0.269 0.000 1.140 225 M CA 0.000 55.371 55.300 0.118 0.000 0.988 225 M CB 0.000 32.638 32.600 0.063 0.000 1.302 226 D N 2.068 122.614 120.400 0.244 0.000 2.391 226 D HA 0.423 5.045 4.640 -0.030 0.000 0.245 226 D C -1.896 174.444 176.300 0.067 0.000 1.069 226 D CA -1.026 53.058 54.000 0.141 0.000 0.831 226 D CB 2.167 43.007 40.800 0.066 0.000 1.204 226 D HN 0.410 nan 8.370 nan 0.000 0.503 227 P HA -0.077 nan 4.420 nan 0.000 0.227 227 P C 0.695 177.885 177.300 -0.184 0.000 1.161 227 P CA 0.375 63.198 63.100 -0.462 0.000 0.788 227 P CB 0.293 31.640 31.700 -0.590 0.000 0.822 233 D N 5.434 125.418 120.400 -0.693 0.000 2.575 233 D HA 0.237 4.859 4.640 -0.030 0.000 0.250 233 D C 0.228 176.081 176.300 -0.746 0.000 1.279 233 D CA -0.493 53.233 54.000 -0.457 0.000 0.925 233 D CB 1.513 42.223 40.800 -0.151 0.000 1.261 233 D HN 0.730 nan 8.370 nan 0.000 0.567 234 K N 2.021 122.037 120.400 -0.642 0.000 2.442 234 K HA -0.093 4.209 4.320 -0.030 0.000 0.198 234 K C 0.798 177.156 176.600 -0.403 0.000 1.044 234 K CA 0.664 56.643 56.287 -0.513 0.000 0.948 234 K CB -0.021 32.312 32.500 -0.277 0.000 0.762 234 K HN 0.381 nan 8.250 nan 0.000 0.472 235 W N 2.003 123.217 121.300 -0.142 0.000 2.863 235 W HA 0.144 4.783 4.660 -0.036 0.000 0.258 235 W C 0.305 176.777 176.519 -0.078 0.000 1.298 235 W CA -0.521 56.786 57.345 -0.063 0.000 1.451 235 W CB 0.419 29.845 29.460 -0.056 0.000 1.107 235 W HN -0.088 nan 8.180 nan 0.000 0.641 236 E N 1.813 122.034 120.200 0.036 0.000 2.324 236 E HA 0.137 4.470 4.350 -0.030 0.000 0.271 236 E C 0.227 176.818 176.600 -0.015 0.000 1.028 236 E CA 0.359 56.748 56.400 -0.017 0.000 0.890 236 E CB 0.408 30.053 29.700 -0.093 0.000 1.004 236 E HN 0.211 nan 8.360 nan 0.000 0.431 237 M N 0.090 119.679 119.600 -0.019 0.000 2.755 237 M HA 0.494 4.956 4.480 -0.030 0.000 0.298 237 M C -0.084 176.180 176.300 -0.059 0.000 1.251 237 M CA -1.227 54.056 55.300 -0.029 0.000 0.817 237 M CB 1.320 33.875 32.600 -0.075 0.000 1.760 237 M HN -0.053 nan 8.290 nan 0.000 0.473 238 E N 1.484 121.654 120.200 -0.050 0.000 2.104 238 E HA 0.158 4.490 4.350 -0.030 0.000 0.278 238 E C 0.838 177.386 176.600 -0.088 0.000 1.127 238 E CA 0.296 56.665 56.400 -0.052 0.000 0.897 238 E CB 0.461 30.153 29.700 -0.013 0.000 1.043 238 E HN 0.727 nan 8.360 nan 0.000 0.410 239 R N 2.447 122.884 120.500 -0.104 0.000 2.140 239 R HA -0.240 4.082 4.340 -0.030 0.000 0.250 239 R C 1.504 177.781 176.300 -0.038 0.000 1.150 239 R CA 2.346 58.378 56.100 -0.113 0.000 0.966 239 R CB -0.451 29.720 30.300 -0.215 0.000 0.869 239 R HN 0.702 nan 8.270 nan 0.000 0.445 240 T N -2.478 112.051 114.554 -0.042 0.000 3.072 240 T HA -0.047 4.285 4.350 -0.030 0.000 0.266 240 T C 1.082 175.773 174.700 -0.016 0.000 1.127 240 T CA 1.153 63.240 62.100 -0.021 0.000 1.107 240 T CB -0.108 68.748 68.868 -0.019 0.000 0.910 240 T HN 0.165 nan 8.240 nan 0.000 0.513 241 D N 1.082 121.461 120.400 -0.036 0.000 2.309 241 D HA 0.116 4.738 4.640 -0.030 0.000 0.212 241 D C 0.224 176.499 176.300 -0.041 0.000 0.968 241 D CA 0.657 54.644 54.000 -0.021 0.000 0.882 241 D CB -0.182 40.572 40.800 -0.076 0.000 0.918 241 D HN 0.517 nan 8.370 nan 0.000 0.503 242 I N 0.212 120.742 120.570 -0.068 0.000 2.362 242 I HA 0.128 4.280 4.170 -0.030 0.000 0.289 242 I C -0.114 175.998 176.117 -0.008 0.000 0.994 242 I CA -0.387 60.886 61.300 -0.046 0.000 1.158 242 I CB 2.070 40.010 38.000 -0.099 0.000 1.315 242 I HN -0.368 nan 8.210 nan 0.000 0.451 243 T N 7.146 121.697 114.554 -0.004 0.000 2.723 243 T HA 0.333 4.666 4.350 -0.030 0.000 0.297 243 T C 0.292 174.963 174.700 -0.049 0.000 0.925 243 T CA -0.503 61.583 62.100 -0.023 0.000 1.030 243 T CB 0.150 69.008 68.868 -0.017 0.000 0.905 243 T HN 0.273 nan 8.240 nan 0.000 0.502 244 M N 3.990 123.543 119.600 -0.078 0.000 2.217 244 M HA 0.311 4.774 4.480 -0.030 0.000 0.354 244 M C 0.583 176.817 176.300 -0.110 0.000 1.225 244 M CA 0.301 55.528 55.300 -0.122 0.000 1.137 244 M CB 0.524 32.997 32.600 -0.212 0.000 1.576 244 M HN 0.587 nan 8.290 nan 0.000 0.461 245 K N 1.161 121.521 120.400 -0.067 0.000 2.201 245 K HA 0.457 4.759 4.320 -0.030 0.000 0.267 245 K C -0.130 176.455 176.600 -0.025 0.000 0.975 245 K CA -0.887 55.332 56.287 -0.114 0.000 1.293 245 K CB 0.422 32.877 32.500 -0.074 0.000 3.096 245 K HN 0.509 nan 8.250 nan 0.000 1.038 246 H N 1.597 120.738 119.070 0.119 0.000 2.505 246 H HA 0.154 4.692 4.556 -0.030 0.000 0.355 246 H C -0.436 174.969 175.328 0.129 0.000 1.179 246 H CA -0.123 56.013 56.048 0.146 0.000 1.343 246 H CB 1.140 30.942 29.762 0.067 0.000 1.501 246 H HN 0.230 nan 8.280 nan 0.000 0.569 247 K N 1.377 121.873 120.400 0.161 0.000 2.484 247 K HA -0.018 4.284 4.320 -0.030 0.000 0.280 247 K C -0.203 176.347 176.600 -0.084 0.000 1.013 247 K CA -0.394 55.722 56.287 -0.285 0.000 1.029 247 K CB 0.289 32.630 32.500 -0.266 0.000 0.902 247 K HN 0.179 nan 8.250 nan 0.000 0.481 248 L N 3.095 124.264 121.223 -0.090 0.000 2.439 248 L HA 0.180 4.502 4.340 -0.030 0.000 0.269 248 L C 0.965 177.905 176.870 0.117 0.000 1.179 248 L CA 1.318 56.204 54.840 0.076 0.000 0.828 248 L CB 0.527 42.638 42.059 0.087 0.000 1.106 248 L HN 0.907 nan 8.230 nan 0.000 0.467 249 G N 3.065 111.950 108.800 0.142 0.000 2.421 249 G HA2 -0.103 3.840 3.960 -0.030 0.000 0.300 249 G HA3 -0.103 3.840 3.960 -0.030 0.000 0.300 249 G C 0.952 175.824 174.900 -0.046 0.000 0.974 249 G CA 0.926 46.065 45.100 0.064 0.000 1.062 249 G HN 1.734 nan 8.290 nan 0.000 0.514 250 G N -1.075 107.709 108.800 -0.026 0.000 2.361 250 G HA2 0.192 4.134 3.960 -0.030 0.000 0.294 250 G HA3 0.192 4.134 3.960 -0.030 0.000 0.294 250 G C 2.034 176.886 174.900 -0.080 0.000 1.004 250 G CA 0.995 46.063 45.100 -0.053 0.000 0.870 250 G HN 2.665 nan 8.290 nan 0.000 0.510 251 G N -1.231 107.511 108.800 -0.096 0.000 2.176 251 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.253 251 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.253 251 G C 1.118 175.926 174.900 -0.154 0.000 0.979 251 G CA 1.113 46.146 45.100 -0.112 0.000 0.641 251 G HN 1.818 nan 8.290 nan 0.000 0.530 252 Q N -0.897 118.746 119.800 -0.262 0.000 2.500 252 Q HA 0.126 4.448 4.340 -0.030 0.000 0.213 252 Q C 1.607 177.285 176.000 -0.537 0.000 0.974 252 Q CA 1.400 56.956 55.803 -0.412 0.000 0.918 252 Q CB -0.236 28.180 28.738 -0.536 0.000 0.980 252 Q HN 0.665 nan 8.270 nan 0.000 0.505 253 Y N 0.054 120.264 120.300 -0.150 0.000 2.481 253 Y HA 0.372 4.906 4.550 -0.027 0.000 0.247 253 Y C 1.335 177.167 175.900 -0.112 0.000 1.151 253 Y CA -0.205 57.790 58.100 -0.175 0.000 1.238 253 Y CB 1.162 39.441 38.460 -0.303 0.000 1.179 253 Y HN 0.325 nan 8.280 nan 0.000 0.524 254 G N 0.875 109.671 108.800 -0.007 0.000 2.512 254 G HA2 -0.265 3.678 3.960 -0.030 0.000 0.254 254 G HA3 -0.265 3.678 3.960 -0.030 0.000 0.254 254 G C -0.180 174.691 174.900 -0.048 0.000 1.199 254 G CA -0.391 44.704 45.100 -0.010 0.000 0.941 254 G HN 0.166 nan 8.290 nan 0.000 0.569 255 E N 0.982 121.187 120.200 0.009 0.000 2.467 255 E HA 0.376 4.708 4.350 -0.030 0.000 0.321 255 E C -0.006 176.597 176.600 0.006 0.000 1.388 255 E CA 0.273 56.693 56.400 0.034 0.000 1.508 255 E CB 0.065 29.873 29.700 0.181 0.000 1.250 255 E HN 0.507 nan 8.360 nan 0.000 0.500 256 V N 2.180 121.960 119.914 -0.223 0.000 2.531 256 V HA 0.328 4.430 4.120 -0.030 0.000 0.301 256 V C -0.753 175.122 176.094 -0.366 0.000 1.034 256 V CA -0.864 61.355 62.300 -0.135 0.000 0.865 256 V CB 1.019 32.790 31.823 -0.086 0.000 0.995 256 V HN 0.247 nan 8.190 nan 0.000 0.424 257 Y N 1.411 121.700 120.300 -0.018 0.000 2.429 257 Y HA 0.462 4.993 4.550 -0.032 0.000 0.342 257 Y C 0.433 176.326 175.900 -0.011 0.000 1.004 257 Y CA -0.864 57.224 58.100 -0.019 0.000 1.075 257 Y CB 1.567 39.978 38.460 -0.081 0.000 1.214 257 Y HN 0.672 nan 8.280 nan 0.000 0.455 258 E N 1.171 121.451 120.200 0.133 0.000 2.414 258 E HA 0.437 4.770 4.350 -0.030 0.000 0.263 258 E C -0.224 176.388 176.600 0.019 0.000 1.000 258 E CA 0.103 56.533 56.400 0.049 0.000 0.914 258 E CB 0.461 30.150 29.700 -0.018 0.000 0.948 258 E HN 0.868 nan 8.360 nan 0.000 0.444 259 G N 1.649 110.434 108.800 -0.025 0.000 2.672 259 G HA2 0.499 4.441 3.960 -0.030 0.000 0.292 259 G HA3 0.499 4.441 3.960 -0.030 0.000 0.292 259 G C -1.502 173.391 174.900 -0.012 0.000 1.375 259 G CA -0.600 44.483 45.100 -0.029 0.000 0.890 259 G HN 0.446 nan 8.290 nan 0.000 0.476 260 V N 0.959 120.882 119.914 0.015 0.000 2.409 260 V HA 0.346 4.448 4.120 -0.030 0.000 0.291 260 V C -0.907 175.289 176.094 0.170 0.000 1.020 260 V CA -0.840 61.504 62.300 0.072 0.000 0.848 260 V CB 1.737 33.580 31.823 0.034 0.000 0.990 260 V HN 0.712 nan 8.190 nan 0.000 0.430 261 W N 5.815 127.124 121.300 0.014 0.000 2.497 261 W HA 0.335 4.999 4.660 0.006 0.000 0.354 261 W C 1.016 177.516 176.519 -0.031 0.000 1.111 261 W CA -1.179 56.179 57.345 0.021 0.000 1.510 261 W CB 0.369 29.890 29.460 0.101 0.000 1.466 261 W HN 0.695 nan 8.180 nan 0.000 0.409 262 K N 3.062 123.643 120.400 0.302 0.000 2.063 262 K HA -0.239 4.063 4.320 -0.030 0.000 0.208 262 K C 1.972 178.566 176.600 -0.011 0.000 1.048 262 K CA 1.448 57.797 56.287 0.103 0.000 0.928 262 K CB 0.058 32.595 32.500 0.061 0.000 0.713 262 K HN 0.294 nan 8.250 nan 0.000 0.442 263 K N 0.244 120.582 120.400 -0.102 0.000 2.152 263 K HA -0.171 4.132 4.320 -0.030 0.000 0.206 263 K C 0.983 177.225 176.600 -0.597 0.000 1.048 263 K CA 1.534 57.561 56.287 -0.432 0.000 0.933 263 K CB 0.072 32.147 32.500 -0.709 0.000 0.721 263 K HN 0.306 nan 8.250 nan 0.000 0.447 264 Y N -0.845 119.318 120.300 -0.227 0.000 2.531 264 Y HA 0.185 4.723 4.550 -0.021 0.000 0.249 264 Y C 0.434 176.258 175.900 -0.126 0.000 1.168 264 Y CA -0.576 57.373 58.100 -0.253 0.000 1.226 264 Y CB 0.958 39.127 38.460 -0.484 0.000 1.177 264 Y HN -0.129 nan 8.280 nan 0.000 0.527 265 S N 1.390 117.107 115.700 0.029 0.000 3.641 265 S HA -0.216 4.236 4.470 -0.030 0.000 0.346 265 S C -0.486 174.147 174.600 0.055 0.000 1.074 265 S CA 0.554 58.777 58.200 0.038 0.000 1.026 265 S CB -1.560 61.655 63.200 0.024 0.000 0.908 265 S HN 0.424 nan 8.310 nan 0.000 0.479 266 L N 1.219 122.503 121.223 0.100 0.000 2.356 266 L HA 0.600 4.923 4.340 -0.030 0.000 0.277 266 L C 0.162 177.106 176.870 0.123 0.000 0.996 266 L CA -0.017 54.888 54.840 0.108 0.000 0.822 266 L CB 1.764 43.894 42.059 0.119 0.000 1.256 266 L HN 0.085 nan 8.230 nan 0.000 0.413 267 T N 4.707 119.283 114.554 0.036 0.000 2.901 267 T HA 0.514 4.847 4.350 -0.030 0.000 0.301 267 T C -0.106 174.631 174.700 0.062 0.000 1.012 267 T CA 0.070 62.134 62.100 -0.061 0.000 1.135 267 T CB 0.725 69.411 68.868 -0.303 0.000 0.936 267 T HN 0.614 nan 8.240 nan 0.000 0.539 268 V N -0.359 119.606 119.914 0.085 0.000 3.160 268 V HA 1.005 5.107 4.120 -0.030 0.000 0.310 268 V C -0.577 175.632 176.094 0.192 0.000 1.181 268 V CA -1.668 60.752 62.300 0.200 0.000 1.047 268 V CB 1.712 33.668 31.823 0.221 0.000 1.068 268 V HN 0.986 nan 8.190 nan 0.000 0.441 269 A N 1.139 124.083 122.820 0.207 0.000 2.317 269 A HA 0.879 5.181 4.320 -0.030 0.000 0.327 269 A C -0.704 176.915 177.584 0.058 0.000 1.178 269 A CA -0.665 51.459 52.037 0.145 0.000 0.817 269 A CB 1.418 20.472 19.000 0.091 0.000 1.189 269 A HN 1.465 nan 8.150 nan 0.000 0.489 270 V N 3.001 122.930 119.914 0.025 0.000 2.482 270 V HA 0.350 4.452 4.120 -0.030 0.000 0.295 270 V C -0.027 176.086 176.094 0.032 0.000 1.026 270 V CA -0.678 61.598 62.300 -0.040 0.000 0.856 270 V CB 1.491 33.169 31.823 -0.242 0.000 1.001 270 V HN 0.939 nan 8.190 nan 0.000 0.424 271 K N 2.667 123.120 120.400 0.088 0.000 2.201 271 K HA 0.651 4.953 4.320 -0.030 0.000 0.278 271 K C -0.366 176.458 176.600 0.374 0.000 1.027 271 K CA -0.085 56.325 56.287 0.204 0.000 0.909 271 K CB 1.531 34.132 32.500 0.169 0.000 1.062 271 K HN 0.760 nan 8.250 nan 0.000 0.465 272 T N 3.019 117.789 114.554 0.360 0.000 2.916 272 T HA 0.495 4.827 4.350 -0.030 0.000 0.292 272 T C -1.279 173.501 174.700 0.133 0.000 1.064 272 T CA -0.790 61.496 62.100 0.310 0.000 1.011 272 T CB 1.041 70.057 68.868 0.246 0.000 1.152 272 T HN 0.442 nan 8.240 nan 0.000 0.510 281 E N 1.653 121.935 120.200 0.137 0.000 2.070 281 E HA -0.235 4.097 4.350 -0.030 0.000 0.197 281 E C 1.878 178.543 176.600 0.109 0.000 1.004 281 E CA 2.440 58.908 56.400 0.113 0.000 0.805 281 E CB -0.138 29.604 29.700 0.069 0.000 0.744 281 E HN 0.728 nan 8.360 nan 0.000 0.451 282 E N -0.989 119.275 120.200 0.106 0.000 2.085 282 E HA -0.190 4.142 4.350 -0.030 0.000 0.194 282 E C 2.037 178.702 176.600 0.108 0.000 0.994 282 E CA 1.147 57.596 56.400 0.083 0.000 0.801 282 E CB -0.357 29.387 29.700 0.074 0.000 0.743 282 E HN 0.312 nan 8.360 nan 0.000 0.453 283 F N 1.304 121.280 119.950 0.043 0.000 2.113 283 F HA -0.141 4.368 4.527 -0.030 0.000 0.297 283 F C 1.977 177.803 175.800 0.043 0.000 1.103 283 F CA 1.192 59.229 58.000 0.062 0.000 1.248 283 F CB 0.018 39.095 39.000 0.128 0.000 0.999 283 F HN -0.100 nan 8.300 nan 0.000 0.475 284 L N 0.277 121.687 121.223 0.311 0.000 2.083 284 L HA -0.219 4.103 4.340 -0.030 0.000 0.209 284 L C 2.517 179.380 176.870 -0.011 0.000 1.083 284 L CA 1.502 56.419 54.840 0.128 0.000 0.752 284 L CB -0.777 41.364 42.059 0.136 0.000 0.899 284 L HN 0.124 nan 8.230 nan 0.000 0.433 285 K N 0.581 120.979 120.400 -0.003 0.000 2.097 285 K HA -0.235 4.067 4.320 -0.030 0.000 0.205 285 K C 2.040 178.568 176.600 -0.119 0.000 1.050 285 K CA 1.488 57.747 56.287 -0.046 0.000 0.938 285 K CB 0.070 32.557 32.500 -0.022 0.000 0.718 285 K HN 0.320 nan 8.250 nan 0.000 0.442 286 E N 0.159 120.260 120.200 -0.166 0.000 2.051 286 E HA -0.197 4.135 4.350 -0.030 0.000 0.192 286 E C 1.813 178.234 176.600 -0.298 0.000 0.991 286 E CA 1.101 57.352 56.400 -0.248 0.000 0.799 286 E CB -0.162 29.362 29.700 -0.293 0.000 0.748 286 E HN 0.379 nan 8.360 nan 0.000 0.449 287 A N 1.439 124.060 122.820 -0.332 0.000 1.892 287 A HA -0.214 4.089 4.320 -0.030 0.000 0.218 287 A C 2.458 179.870 177.584 -0.286 0.000 1.188 287 A CA 2.307 54.151 52.037 -0.322 0.000 0.631 287 A CB -1.048 17.789 19.000 -0.273 0.000 0.822 287 A HN 0.460 nan 8.150 nan 0.000 0.447 288 A N -0.670 122.029 122.820 -0.201 0.000 1.883 288 A HA -0.032 4.271 4.320 -0.030 0.000 0.217 288 A C 2.242 179.723 177.584 -0.172 0.000 1.186 288 A CA 1.907 53.850 52.037 -0.156 0.000 0.624 288 A CB -1.081 17.872 19.000 -0.078 0.000 0.822 288 A HN 0.476 nan 8.150 nan 0.000 0.444 289 V N -0.075 119.721 119.914 -0.198 0.000 2.332 289 V HA -0.353 3.750 4.120 -0.030 0.000 0.248 289 V C 2.623 178.514 176.094 -0.338 0.000 1.055 289 V CA 2.409 64.544 62.300 -0.275 0.000 1.038 289 V CB -0.750 30.866 31.823 -0.345 0.000 0.651 289 V HN 0.593 nan 8.190 nan 0.000 0.450 290 M N -0.896 118.497 119.600 -0.345 0.000 2.296 290 M HA -0.134 4.328 4.480 -0.030 0.000 0.265 290 M C 2.098 178.150 176.300 -0.413 0.000 1.064 290 M CA 1.497 56.578 55.300 -0.365 0.000 1.109 290 M CB -0.361 32.019 32.600 -0.368 0.000 1.396 290 M HN 0.238 nan 8.290 nan 0.000 0.430 291 K N -0.018 120.105 120.400 -0.461 0.000 2.288 291 K HA -0.075 4.227 4.320 -0.030 0.000 0.201 291 K C 1.441 177.974 176.600 -0.112 0.000 1.048 291 K CA 0.642 56.620 56.287 -0.516 0.000 0.956 291 K CB 0.098 32.299 32.500 -0.498 0.000 0.746 291 K HN 0.204 nan 8.250 nan 0.000 0.461 292 E N 0.760 120.921 120.200 -0.065 0.000 2.481 292 E HA 0.031 4.363 4.350 -0.030 0.000 0.195 292 E C 0.640 177.330 176.600 0.150 0.000 1.047 292 E CA 0.373 56.827 56.400 0.091 0.000 0.867 292 E CB 0.012 29.827 29.700 0.192 0.000 0.858 292 E HN 0.446 nan 8.360 nan 0.000 0.513 293 I N -1.869 118.734 120.570 0.055 0.000 2.509 293 I HA 0.533 4.685 4.170 -0.030 0.000 0.293 293 I C -0.445 175.750 176.117 0.130 0.000 1.020 293 I CA -1.054 60.365 61.300 0.199 0.000 1.088 293 I CB 2.095 40.161 38.000 0.111 0.000 1.267 293 I HN -0.312 nan 8.210 nan 0.000 0.430 294 K N 5.347 125.834 120.400 0.145 0.000 2.588 294 K HA 0.450 4.752 4.320 -0.030 0.000 0.250 294 K C -1.916 174.499 176.600 -0.307 0.000 0.972 294 K CA -0.521 55.751 56.287 -0.025 0.000 0.821 294 K CB 1.620 34.166 32.500 0.076 0.000 1.249 294 K HN 0.931 nan 8.250 nan 0.000 0.442 295 H N 4.622 123.447 119.070 -0.408 0.000 3.112 295 H HA 0.194 4.734 4.556 -0.027 0.000 0.347 295 H C -2.491 172.672 175.328 -0.275 0.000 1.188 295 H CA -1.238 54.498 56.048 -0.520 0.000 1.240 295 H CB 2.394 31.630 29.762 -0.877 0.000 1.920 295 H HN 0.394 nan 8.280 nan 0.000 0.535 296 P HA -0.014 nan 4.420 nan 0.000 0.225 296 P C -0.031 177.218 177.300 -0.085 0.000 1.148 296 P CA 0.991 63.936 63.100 -0.257 0.000 0.779 296 P CB 0.308 31.837 31.700 -0.285 0.000 0.780 297 N N -1.027 117.751 118.700 0.130 0.000 2.275 297 N HA 0.225 4.947 4.740 -0.030 0.000 0.236 297 N C -0.241 175.276 175.510 0.012 0.000 1.154 297 N CA -0.112 52.982 53.050 0.074 0.000 0.866 297 N CB 0.239 38.765 38.487 0.065 0.000 1.093 297 N HN 0.080 nan 8.380 nan 0.000 0.515 298 L N 0.445 121.671 121.223 0.005 0.000 2.346 298 L HA 0.463 4.785 4.340 -0.030 0.000 0.274 298 L C -0.047 176.785 176.870 -0.064 0.000 1.007 298 L CA -1.154 53.648 54.840 -0.064 0.000 0.818 298 L CB 2.086 44.096 42.059 -0.082 0.000 1.284 298 L HN -0.105 nan 8.230 nan 0.000 0.424 299 V N 2.753 122.620 119.914 -0.079 0.000 2.673 299 V HA -0.023 4.079 4.120 -0.030 0.000 0.303 299 V C 0.072 176.132 176.094 -0.055 0.000 1.046 299 V CA 0.066 62.330 62.300 -0.060 0.000 1.126 299 V CB 1.344 33.131 31.823 -0.060 0.000 0.934 299 V HN 0.830 nan 8.190 nan 0.000 0.487 300 Q N 5.070 124.856 119.800 -0.022 0.000 2.296 300 Q HA 0.364 4.686 4.340 -0.030 0.000 0.257 300 Q C -0.752 175.252 176.000 0.008 0.000 0.942 300 Q CA -0.296 55.506 55.803 -0.002 0.000 0.939 300 Q CB 1.268 30.027 28.738 0.035 0.000 1.198 300 Q HN 0.783 nan 8.270 nan 0.000 0.429 301 L N 5.087 126.275 121.223 -0.058 0.000 2.462 301 L HA 0.094 4.417 4.340 -0.030 0.000 0.272 301 L C -0.323 176.618 176.870 0.119 0.000 1.166 301 L CA 0.858 55.640 54.840 -0.097 0.000 0.880 301 L CB 0.316 42.131 42.059 -0.405 0.000 1.142 301 L HN 0.974 nan 8.230 nan 0.000 0.473 302 L N 4.584 125.937 121.223 0.216 0.000 2.425 302 L HA 0.494 4.816 4.340 -0.030 0.000 0.215 302 L C 1.005 178.183 176.870 0.513 0.000 1.065 302 L CA 0.408 55.510 54.840 0.437 0.000 0.842 302 L CB -0.186 42.178 42.059 0.509 0.000 1.033 302 L HN 0.849 nan 8.230 nan 0.000 0.474 303 G N -0.364 108.619 108.800 0.306 0.000 2.356 303 G HA2 0.459 4.401 3.960 -0.030 0.000 0.294 303 G HA3 0.459 4.401 3.960 -0.030 0.000 0.294 303 G C -1.848 173.120 174.900 0.114 0.000 1.423 303 G CA -0.015 45.253 45.100 0.280 0.000 0.806 303 G HN -0.132 nan 8.290 nan 0.000 0.527 304 V N -3.646 116.330 119.914 0.103 0.000 3.040 304 V HA 0.829 4.931 4.120 -0.030 0.000 0.312 304 V C -0.502 175.608 176.094 0.027 0.000 1.115 304 V CA -1.128 61.205 62.300 0.056 0.000 0.998 304 V CB 1.628 33.449 31.823 -0.004 0.000 1.042 304 V HN 1.207 nan 8.190 nan 0.000 0.433 305 C N 2.328 121.644 119.300 0.027 0.000 2.647 305 C HA 0.664 5.106 4.460 -0.030 0.000 0.273 305 C C 1.022 175.911 174.990 -0.168 0.000 1.088 305 C CA 0.335 59.300 59.018 -0.088 0.000 1.529 305 C CB -0.369 27.241 27.740 -0.217 0.000 1.810 305 C HN 1.090 nan 8.230 nan 0.000 0.422 306 T N -1.940 112.433 114.554 -0.302 0.000 3.288 306 T HA 0.156 4.488 4.350 -0.030 0.000 0.293 306 T C 1.360 175.713 174.700 -0.578 0.000 1.008 306 T CA -0.242 61.385 62.100 -0.789 0.000 0.929 306 T CB 0.131 68.587 68.868 -0.687 0.000 1.152 306 T HN 0.301 nan 8.240 nan 0.000 0.517 307 R N 2.030 122.388 120.500 -0.238 0.000 2.052 307 R HA 0.314 4.636 4.340 -0.030 0.000 0.226 307 R C 0.272 176.614 176.300 0.069 0.000 1.145 307 R CA 1.130 57.179 56.100 -0.085 0.000 0.952 307 R CB -0.311 29.957 30.300 -0.054 0.000 0.847 307 R HN 0.587 nan 8.270 nan 0.000 0.431 308 E N -0.509 119.775 120.200 0.140 0.000 2.359 308 E HA 0.449 4.781 4.350 -0.030 0.000 0.266 308 E C -2.656 174.134 176.600 0.317 0.000 0.920 308 E CA -2.408 54.123 56.400 0.218 0.000 0.788 308 E CB 0.823 30.554 29.700 0.051 0.000 1.279 308 E HN -0.104 nan 8.360 nan 0.000 0.438 309 P HA 0.215 nan 4.420 nan 0.000 0.274 309 P C -2.375 174.847 177.300 -0.129 0.000 1.237 309 P CA -1.289 61.694 63.100 -0.194 0.000 0.793 309 P CB -0.326 31.134 31.700 -0.399 0.000 0.977 310 P HA 0.182 nan 4.420 nan 0.000 0.282 310 P C -0.508 176.749 177.300 -0.072 0.000 1.262 310 P CA -0.005 62.998 63.100 -0.162 0.000 0.773 310 P CB 0.273 31.934 31.700 -0.064 0.000 0.879 311 F N 2.454 122.260 119.950 -0.239 0.000 2.572 311 F HA 0.108 4.617 4.527 -0.030 0.000 0.370 311 F C 0.841 176.711 175.800 0.116 0.000 1.103 311 F CA -0.240 57.647 58.000 -0.188 0.000 1.286 311 F CB 0.357 39.130 39.000 -0.380 0.000 1.105 311 F HN 0.258 nan 8.300 nan 0.000 0.583 312 Y N 3.433 123.905 120.300 0.287 0.000 2.429 312 Y HA 0.561 5.093 4.550 -0.030 0.000 0.342 312 Y C -0.053 176.030 175.900 0.306 0.000 1.004 312 Y CA -1.360 56.912 58.100 0.287 0.000 1.075 312 Y CB 2.291 40.813 38.460 0.103 0.000 1.214 312 Y HN 0.281 nan 8.280 nan 0.000 0.455 313 I N 4.632 125.443 120.570 0.402 0.000 2.389 313 I HA 0.362 4.514 4.170 -0.030 0.000 0.288 313 I C -0.789 175.365 176.117 0.062 0.000 0.999 313 I CA -0.496 60.860 61.300 0.093 0.000 1.129 313 I CB 1.655 39.560 38.000 -0.158 0.000 1.288 313 I HN 0.393 nan 8.210 nan 0.000 0.444 314 I N 5.731 126.324 120.570 0.038 0.000 2.378 314 I HA 0.448 4.600 4.170 -0.030 0.000 0.291 314 I C 0.173 176.324 176.117 0.057 0.000 0.992 314 I CA -0.317 61.004 61.300 0.035 0.000 1.154 314 I CB 2.032 40.030 38.000 -0.002 0.000 1.315 314 I HN 0.573 nan 8.210 nan 0.000 0.448 315 T N 1.057 115.655 114.554 0.073 0.000 2.907 315 T HA 0.447 4.779 4.350 -0.030 0.000 0.290 315 T C -0.332 174.451 174.700 0.139 0.000 1.066 315 T CA -1.015 61.136 62.100 0.085 0.000 1.012 315 T CB 1.600 70.487 68.868 0.032 0.000 1.184 315 T HN 0.660 nan 8.240 nan 0.000 0.522 316 E N 0.404 120.685 120.200 0.134 0.000 2.461 316 E HA 0.197 4.529 4.350 -0.030 0.000 0.263 316 E C -1.141 175.557 176.600 0.162 0.000 1.143 316 E CA -0.668 55.824 56.400 0.153 0.000 0.994 316 E CB 0.246 30.006 29.700 0.100 0.000 0.973 316 E HN 0.520 nan 8.360 nan 0.000 0.457 317 F N 1.634 121.604 119.950 0.032 0.000 2.443 317 F HA 0.349 4.853 4.527 -0.039 0.000 0.335 317 F C -0.597 175.200 175.800 -0.005 0.000 1.104 317 F CA -1.109 56.893 58.000 0.004 0.000 1.013 317 F CB 1.389 40.393 39.000 0.007 0.000 1.136 317 F HN 0.323 nan 8.300 nan 0.000 0.470 318 M N 5.869 125.133 119.600 -0.560 0.000 2.114 318 M HA 0.178 4.641 4.480 -0.030 0.000 0.332 318 M C 1.019 177.044 176.300 -0.458 0.000 1.014 318 M CA -0.296 54.815 55.300 -0.316 0.000 0.956 318 M CB 1.304 33.776 32.600 -0.213 0.000 1.551 318 M HN 0.694 nan 8.290 nan 0.000 0.427 319 T N 1.764 116.203 114.554 -0.192 0.000 2.699 319 T HA -0.180 4.153 4.350 -0.030 0.000 0.268 319 T C 1.089 175.545 174.700 -0.407 0.000 1.036 319 T CA 2.062 64.026 62.100 -0.227 0.000 1.147 319 T CB -0.222 68.441 68.868 -0.342 0.000 0.862 319 T HN 0.565 nan 8.240 nan 0.000 0.446 320 Y N 1.031 121.291 120.300 -0.066 0.000 2.468 320 Y HA 0.417 4.948 4.550 -0.031 0.000 0.268 320 Y C 1.692 177.594 175.900 0.003 0.000 1.177 320 Y CA -0.073 58.025 58.100 -0.004 0.000 1.265 320 Y CB -0.102 38.315 38.460 -0.071 0.000 1.103 320 Y HN 0.431 nan 8.280 nan 0.000 0.522 321 G N 1.351 110.136 108.800 -0.025 0.000 2.632 321 G HA2 -0.328 3.615 3.960 -0.030 0.000 0.224 321 G HA3 -0.328 3.615 3.960 -0.030 0.000 0.224 321 G C -0.470 174.483 174.900 0.089 0.000 1.341 321 G CA -0.459 44.643 45.100 0.004 0.000 0.880 321 G HN 0.598 nan 8.290 nan 0.000 0.566 322 N N -0.359 118.443 118.700 0.170 0.000 2.508 322 N HA 0.403 5.125 4.740 -0.030 0.000 0.264 322 N C 1.344 176.987 175.510 0.221 0.000 1.216 322 N CA 0.065 53.255 53.050 0.232 0.000 0.943 322 N CB 1.097 39.777 38.487 0.321 0.000 1.113 322 N HN 0.991 nan 8.380 nan 0.000 0.447 323 L N 1.760 123.097 121.223 0.190 0.000 2.083 323 L HA -0.015 4.307 4.340 -0.030 0.000 0.209 323 L C 1.681 178.686 176.870 0.226 0.000 1.083 323 L CA 1.342 56.296 54.840 0.191 0.000 0.752 323 L CB -1.027 41.098 42.059 0.110 0.000 0.899 323 L HN 0.840 nan 8.230 nan 0.000 0.433 324 L N -0.473 120.868 121.223 0.197 0.000 1.994 324 L HA -0.197 4.125 4.340 -0.030 0.000 0.208 324 L C 2.090 179.067 176.870 0.178 0.000 1.071 324 L CA 1.991 56.941 54.840 0.184 0.000 0.745 324 L CB -0.999 41.164 42.059 0.174 0.000 0.892 324 L HN 0.302 nan 8.230 nan 0.000 0.431 325 D N -1.623 118.884 120.400 0.180 0.000 2.144 325 D HA -0.246 4.377 4.640 -0.030 0.000 0.199 325 D C 2.016 178.421 176.300 0.175 0.000 0.984 325 D CA 1.491 55.586 54.000 0.158 0.000 0.834 325 D CB -0.316 40.571 40.800 0.144 0.000 0.955 325 D HN 0.472 nan 8.370 nan 0.000 0.465 326 Y N 1.576 121.946 120.300 0.117 0.000 2.128 326 Y HA -0.203 4.331 4.550 -0.026 0.000 0.284 326 Y C 2.251 178.217 175.900 0.112 0.000 1.154 326 Y CA 1.397 59.568 58.100 0.118 0.000 1.149 326 Y CB -0.456 38.076 38.460 0.120 0.000 0.976 326 Y HN -0.097 nan 8.280 nan 0.000 0.505 327 L N -0.304 121.000 121.223 0.136 0.000 2.046 327 L HA -0.236 4.087 4.340 -0.030 0.000 0.208 327 L C 2.586 179.501 176.870 0.075 0.000 1.077 327 L CA 1.627 56.524 54.840 0.095 0.000 0.747 327 L CB -0.513 41.630 42.059 0.140 0.000 0.896 327 L HN 0.122 nan 8.230 nan 0.000 0.432 328 R N 0.037 120.581 120.500 0.073 0.000 2.105 328 R HA -0.165 4.157 4.340 -0.030 0.000 0.239 328 R C 1.664 177.953 176.300 -0.018 0.000 1.135 328 R CA 1.392 57.519 56.100 0.046 0.000 0.967 328 R CB -0.163 30.176 30.300 0.065 0.000 0.861 328 R HN 0.449 nan 8.270 nan 0.000 0.442 329 E N -0.229 119.937 120.200 -0.056 0.000 2.481 329 E HA 0.021 4.353 4.350 -0.030 0.000 0.198 329 E C 0.374 176.877 176.600 -0.162 0.000 1.027 329 E CA -0.250 56.103 56.400 -0.077 0.000 0.900 329 E CB 0.382 30.070 29.700 -0.021 0.000 0.993 329 E HN 0.372 nan 8.360 nan 0.000 0.482 330 C N 0.720 119.853 119.300 -0.279 0.000 2.580 330 C HA 0.316 4.758 4.460 -0.030 0.000 0.371 330 C C 0.694 175.567 174.990 -0.196 0.000 1.308 330 C CA -1.454 57.349 59.018 -0.359 0.000 2.428 330 C CB 0.209 27.624 27.740 -0.542 0.000 2.529 330 C HN 0.161 nan 8.230 nan 0.000 0.657 331 N N 0.981 119.598 118.700 -0.138 0.000 2.405 331 N HA 0.137 4.859 4.740 -0.030 0.000 0.260 331 N C 1.013 176.466 175.510 -0.095 0.000 1.152 331 N CA 0.124 53.121 53.050 -0.088 0.000 0.948 331 N CB 0.150 38.620 38.487 -0.028 0.000 1.111 331 N HN 0.699 nan 8.380 nan 0.000 0.485 332 R N 1.950 122.353 120.500 -0.162 0.000 2.235 332 R HA 0.001 4.323 4.340 -0.030 0.000 0.213 332 R C 1.209 177.461 176.300 -0.081 0.000 1.059 332 R CA 0.647 56.622 56.100 -0.207 0.000 0.997 332 R CB 0.262 30.285 30.300 -0.461 0.000 0.884 332 R HN 0.632 nan 8.270 nan 0.000 0.462 333 Q N 0.598 120.364 119.800 -0.056 0.000 2.123 333 Q HA -0.177 4.145 4.340 -0.030 0.000 0.199 333 Q C 1.869 177.878 176.000 0.014 0.000 0.966 333 Q CA 1.282 57.075 55.803 -0.017 0.000 0.845 333 Q CB 0.006 28.734 28.738 -0.016 0.000 0.907 333 Q HN 0.516 nan 8.270 nan 0.000 0.439 334 E N 0.533 120.748 120.200 0.025 0.000 2.046 334 E HA -0.076 4.256 4.350 -0.030 0.000 0.190 334 E C 0.134 176.763 176.600 0.047 0.000 0.982 334 E CA 0.642 57.082 56.400 0.066 0.000 0.800 334 E CB 0.428 30.190 29.700 0.104 0.000 0.756 334 E HN 0.010 nan 8.360 nan 0.000 0.449 335 V N 3.567 123.503 119.914 0.038 0.000 2.174 335 V HA 0.092 4.194 4.120 -0.030 0.000 0.259 335 V C 0.218 176.381 176.094 0.116 0.000 1.261 335 V CA -0.039 62.274 62.300 0.022 0.000 1.137 335 V CB -0.130 31.751 31.823 0.096 0.000 1.290 335 V HN 0.272 nan 8.190 nan 0.000 0.486 336 S N 2.755 118.488 115.700 0.056 0.000 2.671 336 S HA 0.628 5.080 4.470 -0.030 0.000 0.272 336 S C 1.670 176.306 174.600 0.060 0.000 1.174 336 S CA 0.030 58.279 58.200 0.081 0.000 1.004 336 S CB 1.532 64.761 63.200 0.048 0.000 1.077 336 S HN 0.619 nan 8.310 nan 0.000 0.553 337 A N 0.300 123.154 122.820 0.057 0.000 1.917 337 A HA -0.088 4.214 4.320 -0.030 0.000 0.219 337 A C 2.269 179.880 177.584 0.044 0.000 1.182 337 A CA 1.986 54.040 52.037 0.029 0.000 0.633 337 A CB -1.481 17.539 19.000 0.033 0.000 0.819 337 A HN 1.149 nan 8.150 nan 0.000 0.448 338 V N -0.282 119.675 119.914 0.070 0.000 2.490 338 V HA -0.171 3.931 4.120 -0.030 0.000 0.250 338 V C 2.332 178.527 176.094 0.167 0.000 1.061 338 V CA 2.363 64.743 62.300 0.133 0.000 1.064 338 V CB -0.362 31.527 31.823 0.109 0.000 0.670 338 V HN 0.329 nan 8.190 nan 0.000 0.461 339 V N 0.114 120.074 119.914 0.078 0.000 2.358 339 V HA -0.209 3.893 4.120 -0.030 0.000 0.246 339 V C 2.430 178.526 176.094 0.003 0.000 1.047 339 V CA 2.176 64.498 62.300 0.036 0.000 1.035 339 V CB -0.555 31.152 31.823 -0.193 0.000 0.658 339 V HN 0.502 nan 8.190 nan 0.000 0.452 340 L N -0.637 120.556 121.223 -0.049 0.000 2.046 340 L HA -0.197 4.126 4.340 -0.030 0.000 0.208 340 L C 2.519 179.322 176.870 -0.113 0.000 1.077 340 L CA 1.372 56.138 54.840 -0.123 0.000 0.747 340 L CB -0.694 41.245 42.059 -0.200 0.000 0.896 340 L HN 0.354 nan 8.230 nan 0.000 0.432 341 L N -0.612 120.598 121.223 -0.023 0.000 2.013 341 L HA -0.310 4.012 4.340 -0.030 0.000 0.212 341 L C 2.551 179.346 176.870 -0.125 0.000 1.073 341 L CA 1.953 56.793 54.840 -0.000 0.000 0.753 341 L CB -0.912 41.265 42.059 0.196 0.000 0.890 341 L HN 0.179 nan 8.230 nan 0.000 0.432 342 Y N -0.159 119.989 120.300 -0.252 0.000 2.165 342 Y HA -0.293 4.236 4.550 -0.034 0.000 0.286 342 Y C 2.397 178.079 175.900 -0.362 0.000 1.155 342 Y CA 2.270 60.056 58.100 -0.524 0.000 1.164 342 Y CB -0.443 37.857 38.460 -0.267 0.000 0.978 342 Y HN 0.275 nan 8.280 nan 0.000 0.513 343 M N -0.561 118.859 119.600 -0.302 0.000 2.086 343 M HA -0.201 4.261 4.480 -0.030 0.000 0.261 343 M C 2.489 178.594 176.300 -0.325 0.000 1.067 343 M CA 1.853 56.948 55.300 -0.341 0.000 1.116 343 M CB -0.600 31.882 32.600 -0.198 0.000 1.348 343 M HN 0.344 nan 8.290 nan 0.000 0.407 344 A N -0.071 122.533 122.820 -0.362 0.000 1.902 344 A HA -0.148 4.154 4.320 -0.030 0.000 0.217 344 A C 2.203 179.490 177.584 -0.493 0.000 1.181 344 A CA 2.222 53.979 52.037 -0.467 0.000 0.623 344 A CB -1.189 17.302 19.000 -0.849 0.000 0.818 344 A HN 0.479 nan 8.150 nan 0.000 0.443 345 T N 0.097 114.344 114.554 -0.512 0.000 2.708 345 T HA -0.199 4.133 4.350 -0.030 0.000 0.266 345 T C 2.063 176.712 174.700 -0.085 0.000 1.037 345 T CA 1.790 63.763 62.100 -0.212 0.000 1.146 345 T CB -0.296 68.428 68.868 -0.240 0.000 0.865 345 T HN 0.632 nan 8.240 nan 0.000 0.435 346 Q N 0.159 119.808 119.800 -0.252 0.000 2.084 346 Q HA -0.016 4.307 4.340 -0.030 0.000 0.202 346 Q C 2.368 178.280 176.000 -0.147 0.000 0.978 346 Q CA 1.275 56.950 55.803 -0.213 0.000 0.844 346 Q CB -0.363 28.151 28.738 -0.373 0.000 0.898 346 Q HN 0.517 nan 8.270 nan 0.000 0.426 347 I N 0.619 121.112 120.570 -0.128 0.000 2.252 347 I HA -0.263 3.889 4.170 -0.030 0.000 0.245 347 I C 2.578 178.618 176.117 -0.128 0.000 1.102 347 I CA 1.232 62.490 61.300 -0.070 0.000 1.385 347 I CB -0.357 37.688 38.000 0.075 0.000 1.064 347 I HN 0.220 nan 8.210 nan 0.000 0.414 348 S N -0.611 115.043 115.700 -0.076 0.000 2.399 348 S HA -0.213 4.239 4.470 -0.030 0.000 0.231 348 S C 2.131 176.583 174.600 -0.247 0.000 1.022 348 S CA 1.571 59.644 58.200 -0.212 0.000 0.983 348 S CB -0.574 62.673 63.200 0.079 0.000 0.803 348 S HN 0.411 nan 8.310 nan 0.000 0.480 349 S N 1.777 117.316 115.700 -0.269 0.000 2.368 349 S HA 0.045 4.497 4.470 -0.030 0.000 0.225 349 S C 2.165 176.454 174.600 -0.518 0.000 1.030 349 S CA 1.180 59.085 58.200 -0.492 0.000 0.999 349 S CB -0.943 62.073 63.200 -0.307 0.000 0.844 349 S HN 0.804 nan 8.310 nan 0.000 0.459 350 A N 1.981 124.491 122.820 -0.517 0.000 1.877 350 A HA -0.051 4.251 4.320 -0.030 0.000 0.216 350 A C 2.250 179.543 177.584 -0.486 0.000 1.186 350 A CA 1.750 53.383 52.037 -0.673 0.000 0.620 350 A CB -0.614 18.174 19.000 -0.354 0.000 0.822 350 A HN 0.540 nan 8.150 nan 0.000 0.443 351 M N -0.538 118.725 119.600 -0.562 0.000 2.159 351 M HA -0.128 4.334 4.480 -0.030 0.000 0.263 351 M C 2.000 177.933 176.300 -0.612 0.000 1.063 351 M CA 1.736 56.514 55.300 -0.870 0.000 1.110 351 M CB -1.484 29.982 32.600 -1.891 0.000 1.374 351 M HN 0.707 nan 8.290 nan 0.000 0.411 352 E N -0.392 119.597 120.200 -0.352 0.000 2.085 352 E HA -0.261 4.071 4.350 -0.030 0.000 0.194 352 E C 2.105 178.679 176.600 -0.042 0.000 0.994 352 E CA 1.394 57.753 56.400 -0.069 0.000 0.801 352 E CB -0.261 29.416 29.700 -0.039 0.000 0.743 352 E HN 0.505 nan 8.360 nan 0.000 0.453 353 Y N 1.241 121.389 120.300 -0.253 0.000 2.114 353 Y HA -0.221 4.314 4.550 -0.025 0.000 0.284 353 Y C 2.044 177.899 175.900 -0.074 0.000 1.143 353 Y CA 1.861 59.866 58.100 -0.159 0.000 1.135 353 Y CB -0.293 38.004 38.460 -0.271 0.000 0.980 353 Y HN 0.022 nan 8.280 nan 0.000 0.499 354 L N 0.268 121.485 121.223 -0.010 0.000 2.043 354 L HA -0.267 4.056 4.340 -0.030 0.000 0.212 354 L C 2.577 179.430 176.870 -0.029 0.000 1.075 354 L CA 2.060 56.909 54.840 0.016 0.000 0.752 354 L CB -0.752 41.342 42.059 0.058 0.000 0.891 354 L HN 0.366 nan 8.230 nan 0.000 0.432 355 E N 0.659 120.845 120.200 -0.023 0.000 2.058 355 E HA -0.248 4.084 4.350 -0.030 0.000 0.194 355 E C 2.194 178.766 176.600 -0.047 0.000 0.997 355 E CA 1.306 57.729 56.400 0.038 0.000 0.801 355 E CB 0.105 29.898 29.700 0.155 0.000 0.746 355 E HN 0.365 nan 8.360 nan 0.000 0.450 356 K N 0.205 120.553 120.400 -0.087 0.000 2.103 356 K HA -0.123 4.179 4.320 -0.030 0.000 0.207 356 K C 1.946 178.418 176.600 -0.212 0.000 1.048 356 K CA 1.167 57.383 56.287 -0.118 0.000 0.930 356 K CB -0.021 32.414 32.500 -0.108 0.000 0.716 356 K HN 0.075 nan 8.250 nan 0.000 0.444 357 K N 0.672 120.875 120.400 -0.327 0.000 2.487 357 K HA 0.032 4.335 4.320 -0.030 0.000 0.192 357 K C -0.104 176.144 176.600 -0.587 0.000 1.027 357 K CA 0.097 56.115 56.287 -0.448 0.000 1.054 357 K CB 0.081 32.288 32.500 -0.489 0.000 0.824 357 K HN 0.193 nan 8.250 nan 0.000 0.510 358 N N 0.105 118.589 118.700 -0.360 0.000 2.776 358 N HA -0.183 4.539 4.740 -0.030 0.000 0.250 358 N C -0.639 174.660 175.510 -0.351 0.000 1.112 358 N CA 0.988 53.856 53.050 -0.302 0.000 0.733 358 N CB -1.745 36.571 38.487 -0.284 0.000 1.097 358 N HN 0.145 nan 8.380 nan 0.000 0.558 359 F N 0.188 120.102 119.950 -0.060 0.000 2.403 359 F HA 0.606 5.116 4.527 -0.029 0.000 0.326 359 F C 1.050 176.851 175.800 0.002 0.000 1.081 359 F CA -0.880 57.094 58.000 -0.044 0.000 1.041 359 F CB 0.911 39.868 39.000 -0.072 0.000 1.234 359 F HN -0.209 nan 8.300 nan 0.000 0.503 360 I N 1.099 121.817 120.570 0.246 0.000 2.465 360 I HA 0.167 4.319 4.170 -0.030 0.000 0.291 360 I C 0.781 176.995 176.117 0.162 0.000 1.014 360 I CA -0.342 61.075 61.300 0.196 0.000 1.093 360 I CB 1.493 39.596 38.000 0.171 0.000 1.267 360 I HN 0.613 nan 8.210 nan 0.000 0.431 361 H N 5.886 125.013 119.070 0.094 0.000 2.284 361 H HA 0.075 4.612 4.556 -0.031 0.000 0.304 361 H C 0.896 176.241 175.328 0.028 0.000 1.069 361 H CA 2.164 58.231 56.048 0.033 0.000 1.327 361 H CB 0.452 30.229 29.762 0.024 0.000 1.387 361 H HN 0.615 nan 8.280 nan 0.000 0.498 362 R N -0.995 119.697 120.500 0.320 0.000 3.603 362 R HA -0.159 4.164 4.340 -0.030 0.000 0.479 362 R C -0.449 176.012 176.300 0.268 0.000 0.745 362 R CA 1.245 57.474 56.100 0.216 0.000 1.476 362 R CB -1.410 28.840 30.300 -0.083 0.000 2.147 362 R HN 0.338 nan 8.270 nan 0.000 0.447 363 D N 0.384 121.069 120.400 0.476 0.000 3.100 363 D HA 0.160 4.783 4.640 -0.030 0.000 0.350 363 D C -1.237 175.100 176.300 0.063 0.000 1.310 363 D CA -0.395 53.777 54.000 0.288 0.000 0.741 363 D CB 0.366 41.320 40.800 0.256 0.000 1.248 363 D HN 0.039 nan 8.370 nan 0.000 0.527 364 L N 1.532 122.697 121.223 -0.097 0.000 2.331 364 L HA 0.748 5.071 4.340 -0.030 0.000 0.278 364 L C -0.561 176.277 176.870 -0.053 0.000 1.106 364 L CA 0.210 54.854 54.840 -0.327 0.000 0.824 364 L CB 0.759 42.715 42.059 -0.171 0.000 1.142 364 L HN 0.238 nan 8.230 nan 0.000 0.443 365 A N 3.708 126.466 122.820 -0.102 0.000 2.549 365 A HA 0.640 4.943 4.320 -0.030 0.000 0.291 365 A C 0.343 177.925 177.584 -0.004 0.000 1.034 365 A CA -0.143 51.856 52.037 -0.064 0.000 0.655 365 A CB 0.019 18.634 19.000 -0.641 0.000 1.299 365 A HN 1.106 nan 8.150 nan 0.000 0.427 366 A N 0.734 123.620 122.820 0.110 0.000 1.933 366 A HA -0.129 4.173 4.320 -0.030 0.000 0.218 366 A C 1.919 179.569 177.584 0.109 0.000 1.175 366 A CA 2.003 54.107 52.037 0.112 0.000 0.628 366 A CB -0.636 18.467 19.000 0.171 0.000 0.814 366 A HN 1.185 nan 8.150 nan 0.000 0.444 367 R N -0.881 119.670 120.500 0.086 0.000 2.241 367 R HA -0.043 4.279 4.340 -0.030 0.000 0.224 367 R C 0.366 176.830 176.300 0.275 0.000 1.101 367 R CA 1.530 57.727 56.100 0.161 0.000 0.995 367 R CB -0.445 29.914 30.300 0.100 0.000 0.870 367 R HN 0.323 nan 8.270 nan 0.000 0.463 368 N N 0.067 118.820 118.700 0.088 0.000 2.238 368 N HA 0.129 4.851 4.740 -0.030 0.000 0.222 368 N C -0.930 174.442 175.510 -0.231 0.000 1.133 368 N CA -0.093 52.870 53.050 -0.146 0.000 0.854 368 N CB 0.564 38.949 38.487 -0.170 0.000 1.041 368 N HN 0.157 nan 8.380 nan 0.000 0.510 369 C N 0.669 119.963 119.300 -0.010 0.000 2.435 369 C HA 0.621 5.063 4.460 -0.030 0.000 0.333 369 C C 0.277 175.317 174.990 0.084 0.000 1.202 369 C CA -0.852 58.157 59.018 -0.016 0.000 1.830 369 C CB 1.187 28.918 27.740 -0.015 0.000 2.326 369 C HN 0.161 nan 8.230 nan 0.000 0.507 370 L N 1.806 123.049 121.223 0.034 0.000 2.341 370 L HA 0.798 5.120 4.340 -0.030 0.000 0.267 370 L C -0.806 176.038 176.870 -0.043 0.000 1.009 370 L CA -0.635 54.226 54.840 0.036 0.000 0.819 370 L CB 1.749 43.825 42.059 0.029 0.000 1.323 370 L HN 0.339 nan 8.230 nan 0.000 0.425 371 V N 0.825 120.698 119.914 -0.067 0.000 2.487 371 V HA 0.724 4.827 4.120 -0.030 0.000 0.298 371 V C 0.385 176.454 176.094 -0.042 0.000 1.028 371 V CA -0.384 61.828 62.300 -0.147 0.000 0.860 371 V CB 1.395 32.969 31.823 -0.414 0.000 0.991 371 V HN 0.908 nan 8.190 nan 0.000 0.427 372 G N 2.484 111.273 108.800 -0.018 0.000 2.938 372 G HA2 0.597 4.539 3.960 -0.030 0.000 0.258 372 G HA3 0.597 4.539 3.960 -0.030 0.000 0.258 372 G C -0.574 174.428 174.900 0.170 0.000 1.356 372 G CA -0.600 44.548 45.100 0.080 0.000 1.052 372 G HN 0.602 nan 8.290 nan 0.000 0.550 373 E N 0.369 120.674 120.200 0.173 0.000 2.467 373 E HA 0.072 4.404 4.350 -0.030 0.000 0.264 373 E C 0.341 176.938 176.600 -0.004 0.000 1.020 373 E CA 0.589 57.073 56.400 0.139 0.000 0.945 373 E CB 0.170 29.935 29.700 0.109 0.000 0.942 373 E HN 0.439 nan 8.360 nan 0.000 0.449 374 N N 2.614 121.239 118.700 -0.125 0.000 2.725 374 N HA -0.269 4.453 4.740 -0.030 0.000 0.249 374 N C -0.821 174.667 175.510 -0.037 0.000 1.103 374 N CA 1.315 54.288 53.050 -0.128 0.000 0.707 374 N CB -1.943 36.561 38.487 0.029 0.000 1.043 374 N HN 0.784 nan 8.380 nan 0.000 0.553 375 H N -3.490 115.602 119.070 0.037 0.000 2.861 375 H HA -0.200 4.341 4.556 -0.025 0.000 0.289 375 H C 0.558 175.858 175.328 -0.046 0.000 1.176 375 H CA 0.755 56.802 56.048 -0.002 0.000 1.146 375 H CB -1.248 28.601 29.762 0.146 0.000 1.330 375 H HN 0.365 nan 8.280 nan 0.000 0.379 376 L N 1.090 122.330 121.223 0.027 0.000 2.499 376 L HA 0.266 4.589 4.340 -0.030 0.000 0.273 376 L C -0.071 176.718 176.870 -0.134 0.000 1.195 376 L CA 0.271 55.076 54.840 -0.059 0.000 0.882 376 L CB 0.641 42.695 42.059 -0.008 0.000 1.133 376 L HN 0.124 nan 8.230 nan 0.000 0.483 377 V N 5.796 125.590 119.914 -0.201 0.000 2.588 377 V HA 0.558 4.660 4.120 -0.030 0.000 0.304 377 V C -0.252 175.761 176.094 -0.135 0.000 1.042 377 V CA -0.897 61.300 62.300 -0.172 0.000 0.877 377 V CB 1.866 33.564 31.823 -0.209 0.000 0.996 377 V HN 0.773 nan 8.190 nan 0.000 0.425 378 K N 2.887 123.228 120.400 -0.099 0.000 2.375 378 K HA 0.736 5.039 4.320 -0.030 0.000 0.249 378 K C -1.361 175.183 176.600 -0.093 0.000 0.942 378 K CA -0.861 55.374 56.287 -0.086 0.000 0.806 378 K CB 2.895 35.354 32.500 -0.068 0.000 1.227 378 K HN 0.371 nan 8.250 nan 0.000 0.430 379 V N 1.791 121.643 119.914 -0.103 0.000 2.567 379 V HA 0.582 4.685 4.120 -0.030 0.000 0.289 379 V C -0.061 175.949 176.094 -0.139 0.000 1.049 379 V CA -0.123 62.109 62.300 -0.113 0.000 0.969 379 V CB 1.205 32.967 31.823 -0.102 0.000 0.995 379 V HN 0.991 nan 8.190 nan 0.000 0.471 380 A N 3.466 126.154 122.820 -0.221 0.000 2.524 380 A HA 0.843 5.145 4.320 -0.030 0.000 0.289 380 A C -1.417 175.942 177.584 -0.375 0.000 1.248 380 A CA -0.478 51.325 52.037 -0.390 0.000 0.712 380 A CB 1.969 20.511 19.000 -0.763 0.000 1.312 380 A HN 0.667 nan 8.150 nan 0.000 0.441 381 D N -0.673 119.415 120.400 -0.520 0.000 2.375 381 D HA 0.414 5.036 4.640 -0.030 0.000 0.241 381 D C -0.867 175.287 176.300 -0.244 0.000 1.361 381 D CA -0.287 53.487 54.000 -0.376 0.000 0.995 381 D CB 0.282 40.835 40.800 -0.412 0.000 1.312 381 D HN 0.307 nan 8.370 nan 0.000 0.576 382 F N 1.649 121.613 119.950 0.024 0.000 2.797 382 F HA 0.234 4.741 4.527 -0.033 0.000 0.302 382 F C 1.984 177.797 175.800 0.023 0.000 1.130 382 F CA -0.047 57.974 58.000 0.035 0.000 1.387 382 F CB 0.663 39.755 39.000 0.153 0.000 1.107 382 F HN 0.619 nan 8.300 nan 0.000 0.577 383 G N 1.587 110.465 108.800 0.130 0.000 2.272 383 G HA2 -0.292 3.650 3.960 -0.030 0.000 0.280 383 G HA3 -0.292 3.650 3.960 -0.030 0.000 0.280 383 G C 0.699 175.599 174.900 0.001 0.000 1.067 383 G CA 0.079 45.200 45.100 0.036 0.000 0.902 383 G HN 0.450 nan 8.290 nan 0.000 0.500 384 L N -0.167 121.054 121.223 -0.003 0.000 2.376 384 L HA -0.051 4.271 4.340 -0.030 0.000 0.219 384 L C 2.867 179.392 176.870 -0.575 0.000 1.133 384 L CA 1.033 55.804 54.840 -0.115 0.000 0.816 384 L CB -0.497 41.621 42.059 0.098 0.000 0.933 384 L HN 0.406 nan 8.230 nan 0.000 0.449 385 S N 0.241 115.472 115.700 -0.781 0.000 2.407 385 S HA -0.267 4.185 4.470 -0.030 0.000 0.244 385 S C 1.904 176.194 174.600 -0.516 0.000 1.077 385 S CA 1.711 59.365 58.200 -0.909 0.000 1.159 385 S CB -0.151 62.869 63.200 -0.300 0.000 1.045 385 S HN 0.442 nan 8.310 nan 0.000 0.438 386 R N -0.204 120.139 120.500 -0.262 0.000 2.397 386 R HA 0.318 4.640 4.340 -0.030 0.000 0.241 386 R C 1.643 177.889 176.300 -0.090 0.000 0.914 386 R CA -0.047 55.977 56.100 -0.127 0.000 1.071 386 R CB 0.085 30.343 30.300 -0.070 0.000 1.116 386 R HN 0.389 nan 8.270 nan 0.000 0.524 387 L N 0.001 121.157 121.223 -0.111 0.000 2.121 387 L HA 0.120 4.442 4.340 -0.030 0.000 0.200 387 L C 1.661 178.501 176.870 -0.049 0.000 1.077 387 L CA 0.684 55.483 54.840 -0.067 0.000 0.766 387 L CB -0.333 41.694 42.059 -0.054 0.000 0.931 387 L HN 0.093 nan 8.230 nan 0.000 0.452 391 D N 0.315 120.782 120.400 0.110 0.000 2.325 391 D HA 0.145 4.767 4.640 -0.030 0.000 0.225 391 D C 1.977 178.358 176.300 0.134 0.000 1.096 391 D CA 0.528 54.597 54.000 0.116 0.000 0.844 391 D CB 0.423 41.279 40.800 0.094 0.000 0.925 391 D HN 0.254 nan 8.370 nan 0.000 0.513 392 T N -0.038 114.599 114.554 0.138 0.000 2.708 392 T HA -0.138 4.194 4.350 -0.030 0.000 0.266 392 T C 0.500 175.153 174.700 -0.079 0.000 1.037 392 T CA 1.131 63.262 62.100 0.051 0.000 1.146 392 T CB -0.018 68.831 68.868 -0.033 0.000 0.865 392 T HN 0.135 nan 8.240 nan 0.000 0.435 393 Y N 1.422 121.791 120.300 0.115 0.000 2.360 393 Y HA 0.495 5.027 4.550 -0.030 0.000 0.337 393 Y C 0.617 176.590 175.900 0.122 0.000 1.039 393 Y CA -1.169 57.012 58.100 0.135 0.000 1.109 393 Y CB 1.368 39.895 38.460 0.111 0.000 1.201 393 Y HN -0.004 nan 8.280 nan 0.000 0.458 394 T N -0.750 113.970 114.554 0.278 0.000 2.900 394 T HA 0.819 5.152 4.350 -0.030 0.000 0.295 394 T C -0.296 174.487 174.700 0.139 0.000 1.044 394 T CA -1.142 61.065 62.100 0.178 0.000 0.995 394 T CB 1.460 70.400 68.868 0.121 0.000 1.072 394 T HN 0.865 nan 8.240 nan 0.000 0.473 395 A N 2.140 125.006 122.820 0.078 0.000 2.561 395 A HA 0.359 4.661 4.320 -0.030 0.000 0.234 395 A C 0.212 177.787 177.584 -0.016 0.000 1.055 395 A CA 0.053 52.100 52.037 0.017 0.000 0.756 395 A CB -0.384 18.615 19.000 -0.000 0.000 0.986 395 A HN 1.117 nan 8.150 nan 0.000 0.505 396 H N 1.304 120.227 119.070 -0.246 0.000 3.240 396 H HA 0.410 4.948 4.556 -0.030 0.000 0.329 396 H C -0.005 175.149 175.328 -0.289 0.000 1.024 396 H CA 0.065 55.893 56.048 -0.366 0.000 1.487 396 H CB 0.875 30.175 29.762 -0.770 0.000 1.909 396 H HN 1.782 nan 8.280 nan 0.000 0.465 397 A N 3.234 125.639 122.820 -0.692 0.000 2.154 397 A HA -0.184 4.118 4.320 -0.030 0.000 0.274 397 A C 1.758 179.162 177.584 -0.300 0.000 1.373 397 A CA 1.768 53.492 52.037 -0.521 0.000 0.751 397 A CB -2.006 16.569 19.000 -0.708 0.000 1.149 397 A HN 2.003 nan 8.150 nan 0.000 0.337 398 G N -1.140 107.548 108.800 -0.185 0.000 2.480 398 G HA2 0.058 4.000 3.960 -0.030 0.000 0.246 398 G HA3 0.058 4.000 3.960 -0.030 0.000 0.246 398 G C 0.999 175.849 174.900 -0.083 0.000 1.073 398 G CA 1.471 46.508 45.100 -0.106 0.000 0.643 398 G HN 2.598 nan 8.290 nan 0.000 0.525 399 A N 0.187 122.932 122.820 -0.123 0.000 2.302 399 A HA 0.721 5.024 4.320 -0.030 0.000 0.285 399 A C 0.246 177.808 177.584 -0.037 0.000 1.105 399 A CA 0.077 52.093 52.037 -0.034 0.000 0.816 399 A CB 0.658 19.708 19.000 0.083 0.000 1.067 399 A HN 0.386 nan 8.150 nan 0.000 0.489 400 K N 1.043 121.522 120.400 0.133 0.000 2.292 400 K HA 0.594 4.897 4.320 -0.030 0.000 0.257 400 K C -1.588 175.375 176.600 0.605 0.000 0.940 400 K CA 0.058 56.483 56.287 0.230 0.000 0.811 400 K CB 1.733 34.335 32.500 0.170 0.000 1.120 400 K HN 0.669 nan 8.250 nan 0.000 0.428 401 F N 2.902 123.045 119.950 0.322 0.000 2.532 401 F HA 0.340 4.850 4.527 -0.029 0.000 0.321 401 F C -1.966 173.976 175.800 0.238 0.000 1.089 401 F CA -2.708 55.485 58.000 0.320 0.000 0.926 401 F CB 2.546 41.688 39.000 0.237 0.000 1.168 401 F HN 0.274 nan 8.300 nan 0.000 0.459 402 P HA 0.126 nan 4.420 nan 0.000 0.262 402 P C 0.702 178.158 177.300 0.261 0.000 1.620 402 P CA -0.175 62.914 63.100 -0.018 0.000 1.089 402 P CB 0.235 31.656 31.700 -0.465 0.000 1.601 403 I N 2.390 123.099 120.570 0.231 0.000 2.248 403 I HA -0.231 3.922 4.170 -0.030 0.000 0.248 403 I C 1.757 177.942 176.117 0.114 0.000 1.107 403 I CA 1.674 63.072 61.300 0.164 0.000 1.373 403 I CB -1.036 37.018 38.000 0.090 0.000 1.055 403 I HN 0.332 nan 8.210 nan 0.000 0.418 404 K N -1.159 119.338 120.400 0.161 0.000 2.486 404 K HA -0.106 4.196 4.320 -0.030 0.000 0.194 404 K C 1.538 178.118 176.600 -0.033 0.000 1.033 404 K CA 0.501 56.769 56.287 -0.033 0.000 1.004 404 K CB 0.078 32.490 32.500 -0.146 0.000 0.798 404 K HN 0.425 nan 8.250 nan 0.000 0.495 405 W N 1.084 122.466 121.300 0.137 0.000 3.008 405 W HA 0.134 4.776 4.660 -0.029 0.000 0.355 405 W C -0.197 176.460 176.519 0.230 0.000 1.095 405 W CA -0.155 57.323 57.345 0.222 0.000 1.738 405 W CB 0.781 30.326 29.460 0.140 0.000 1.091 405 W HN -0.220 nan 8.180 nan 0.000 0.574 406 T N 1.402 116.099 114.554 0.239 0.000 2.767 406 T HA 0.509 4.842 4.350 -0.030 0.000 0.284 406 T C 0.377 174.797 174.700 -0.467 0.000 0.973 406 T CA -0.294 61.792 62.100 -0.024 0.000 0.996 406 T CB 1.947 70.800 68.868 -0.025 0.000 0.927 406 T HN -0.019 nan 8.240 nan 0.000 0.456 407 A N 5.344 127.729 122.820 -0.725 0.000 2.520 407 A HA 0.337 4.639 4.320 -0.030 0.000 0.235 407 A C -1.199 175.794 177.584 -0.984 0.000 1.065 407 A CA -0.994 50.250 52.037 -1.322 0.000 0.764 407 A CB -0.128 18.440 19.000 -0.721 0.000 1.002 407 A HN 0.513 nan 8.150 nan 0.000 0.502 408 P HA -0.196 nan 4.420 nan 0.000 0.215 408 P C 1.380 178.399 177.300 -0.469 0.000 1.153 408 P CA 1.635 64.282 63.100 -0.756 0.000 0.853 408 P CB 0.094 30.928 31.700 -1.443 0.000 0.788 409 E N -0.430 119.457 120.200 -0.523 0.000 2.268 409 E HA -0.092 4.240 4.350 -0.030 0.000 0.195 409 E C 1.502 177.943 176.600 -0.264 0.000 0.995 409 E CA 1.315 57.580 56.400 -0.225 0.000 0.836 409 E CB -1.059 28.545 29.700 -0.160 0.000 0.763 409 E HN 0.165 nan 8.360 nan 0.000 0.491 410 S N 1.179 116.584 115.700 -0.492 0.000 2.377 410 S HA 0.067 4.519 4.470 -0.030 0.000 0.223 410 S C 2.144 176.512 174.600 -0.387 0.000 1.030 410 S CA 0.633 58.401 58.200 -0.721 0.000 0.970 410 S CB -0.232 62.237 63.200 -1.218 0.000 0.830 410 S HN 0.188 nan 8.310 nan 0.000 0.473 411 L N 1.042 122.076 121.223 -0.315 0.000 2.012 411 L HA -0.142 4.181 4.340 -0.030 0.000 0.210 411 L C 2.658 179.306 176.870 -0.369 0.000 1.073 411 L CA 1.481 56.191 54.840 -0.218 0.000 0.748 411 L CB -0.535 41.434 42.059 -0.150 0.000 0.891 411 L HN 0.352 nan 8.230 nan 0.000 0.431 412 A N -1.970 120.552 122.820 -0.496 0.000 2.044 412 A HA -0.022 4.281 4.320 -0.030 0.000 0.213 412 A C 1.297 178.374 177.584 -0.844 0.000 1.169 412 A CA 0.675 52.210 52.037 -0.836 0.000 0.724 412 A CB -0.083 18.243 19.000 -1.122 0.000 0.840 412 A HN 0.494 nan 8.150 nan 0.000 0.463 413 Y N -1.214 119.021 120.300 -0.108 0.000 2.672 413 Y HA 0.175 4.707 4.550 -0.030 0.000 0.252 413 Y C 0.377 176.283 175.900 0.011 0.000 1.132 413 Y CA -0.531 57.542 58.100 -0.044 0.000 1.228 413 Y CB 0.559 38.986 38.460 -0.055 0.000 1.310 413 Y HN 0.269 nan 8.280 nan 0.000 0.549 414 N N 1.047 119.816 118.700 0.115 0.000 2.708 414 N HA -0.214 4.508 4.740 -0.030 0.000 0.249 414 N C -0.779 174.856 175.510 0.208 0.000 1.097 414 N CA 0.905 54.109 53.050 0.256 0.000 0.710 414 N CB -1.065 37.653 38.487 0.385 0.000 1.032 414 N HN 0.469 nan 8.380 nan 0.000 0.551 415 K N 0.260 120.663 120.400 0.006 0.000 2.248 415 K HA 0.354 4.656 4.320 -0.030 0.000 0.281 415 K C -0.248 176.235 176.600 -0.195 0.000 1.054 415 K CA -0.079 56.213 56.287 0.008 0.000 0.903 415 K CB 0.525 33.021 32.500 -0.006 0.000 1.077 415 K HN -0.042 nan 8.250 nan 0.000 0.474 416 F N 0.886 120.841 119.950 0.009 0.000 2.508 416 F HA 0.329 4.839 4.527 -0.030 0.000 0.325 416 F C 0.651 176.467 175.800 0.027 0.000 1.090 416 F CA -0.276 57.725 58.000 0.002 0.000 0.945 416 F CB 2.030 41.027 39.000 -0.005 0.000 1.156 416 F HN 0.563 nan 8.300 nan 0.000 0.463 417 S N 1.802 117.617 115.700 0.193 0.000 2.672 417 S HA 0.370 4.822 4.470 -0.030 0.000 0.271 417 S C 0.152 174.855 174.600 0.172 0.000 1.171 417 S CA -0.748 57.538 58.200 0.144 0.000 0.817 417 S CB 0.873 64.118 63.200 0.075 0.000 1.150 417 S HN 0.521 nan 8.310 nan 0.000 0.478 418 I N 1.535 122.199 120.570 0.157 0.000 2.335 418 I HA -0.055 4.098 4.170 -0.030 0.000 0.251 418 I C 1.964 178.182 176.117 0.167 0.000 1.129 418 I CA 1.645 63.074 61.300 0.216 0.000 1.402 418 I CB -0.353 37.768 38.000 0.202 0.000 1.069 418 I HN 0.609 nan 8.210 nan 0.000 0.424 419 K N 0.252 120.699 120.400 0.079 0.000 2.211 419 K HA -0.024 4.279 4.320 -0.030 0.000 0.203 419 K C 2.255 178.917 176.600 0.102 0.000 1.050 419 K CA 1.344 57.653 56.287 0.036 0.000 0.945 419 K CB -0.718 31.789 32.500 0.011 0.000 0.732 419 K HN 0.571 nan 8.250 nan 0.000 0.451 420 S N 0.989 116.754 115.700 0.109 0.000 2.414 420 S HA -0.087 4.365 4.470 -0.030 0.000 0.227 420 S C 1.434 176.203 174.600 0.281 0.000 1.022 420 S CA 0.794 59.065 58.200 0.118 0.000 0.958 420 S CB -0.056 63.108 63.200 -0.061 0.000 0.797 420 S HN 0.101 nan 8.310 nan 0.000 0.493 421 D N 1.859 122.454 120.400 0.327 0.000 2.117 421 D HA -0.030 4.592 4.640 -0.030 0.000 0.197 421 D C 2.119 178.738 176.300 0.530 0.000 0.987 421 D CA 0.926 55.205 54.000 0.464 0.000 0.829 421 D CB -0.583 40.549 40.800 0.553 0.000 0.961 421 D HN 0.311 nan 8.370 nan 0.000 0.460 422 V N 0.972 121.007 119.914 0.201 0.000 2.287 422 V HA -0.233 3.869 4.120 -0.030 0.000 0.248 422 V C 2.218 178.456 176.094 0.241 0.000 1.053 422 V CA 1.502 63.740 62.300 -0.104 0.000 1.027 422 V CB -0.535 31.044 31.823 -0.406 0.000 0.646 422 V HN 0.393 nan 8.190 nan 0.000 0.447 423 W N 1.040 122.426 121.300 0.144 0.000 2.302 423 W HA -0.334 4.308 4.660 -0.030 0.000 0.320 423 W C 2.537 179.286 176.519 0.384 0.000 1.241 423 W CA 2.965 60.476 57.345 0.277 0.000 1.264 423 W CB -0.629 28.940 29.460 0.182 0.000 1.154 423 W HN 0.312 nan 8.180 nan 0.000 0.483 424 A N -0.174 123.057 122.820 0.684 0.000 1.933 424 A HA -0.246 4.056 4.320 -0.030 0.000 0.218 424 A C 1.881 179.770 177.584 0.508 0.000 1.175 424 A CA 1.672 54.081 52.037 0.620 0.000 0.628 424 A CB -1.541 17.787 19.000 0.547 0.000 0.814 424 A HN 0.402 nan 8.150 nan 0.000 0.444 425 F N 1.210 121.374 119.950 0.358 0.000 2.171 425 F HA -0.004 4.505 4.527 -0.031 0.000 0.300 425 F C 2.241 178.158 175.800 0.195 0.000 1.090 425 F CA 1.323 59.506 58.000 0.305 0.000 1.293 425 F CB -0.676 38.590 39.000 0.444 0.000 1.013 425 F HN 0.193 nan 8.300 nan 0.000 0.486 426 G N 0.090 108.932 108.800 0.071 0.000 2.440 426 G HA2 -0.221 3.721 3.960 -0.030 0.000 0.218 426 G HA3 -0.221 3.721 3.960 -0.030 0.000 0.218 426 G C 1.723 176.673 174.900 0.084 0.000 1.154 426 G CA 1.301 46.227 45.100 -0.290 0.000 0.767 426 G HN 0.341 nan 8.290 nan 0.000 0.552 427 V N 0.985 121.123 119.914 0.373 0.000 2.295 427 V HA -0.145 3.957 4.120 -0.030 0.000 0.246 427 V C 2.667 178.879 176.094 0.197 0.000 1.049 427 V CA 1.588 64.019 62.300 0.218 0.000 1.024 427 V CB -0.653 31.087 31.823 -0.137 0.000 0.648 427 V HN 0.358 nan 8.190 nan 0.000 0.447 428 L N -0.104 121.234 121.223 0.192 0.000 2.043 428 L HA -0.184 4.139 4.340 -0.030 0.000 0.212 428 L C 2.215 179.050 176.870 -0.058 0.000 1.075 428 L CA 1.858 56.775 54.840 0.128 0.000 0.752 428 L CB -0.761 41.329 42.059 0.052 0.000 0.891 428 L HN 0.210 nan 8.230 nan 0.000 0.432 429 L N -2.053 119.000 121.223 -0.284 0.000 2.042 429 L HA -0.274 4.049 4.340 -0.030 0.000 0.210 429 L C 2.435 179.281 176.870 -0.039 0.000 1.076 429 L CA 1.893 56.578 54.840 -0.258 0.000 0.749 429 L CB -0.637 41.237 42.059 -0.309 0.000 0.893 429 L HN 0.527 nan 8.230 nan 0.000 0.432 430 W N 1.156 122.405 121.300 -0.085 0.000 2.363 430 W HA -0.203 4.439 4.660 -0.030 0.000 0.296 430 W C 2.436 178.935 176.519 -0.033 0.000 1.212 430 W CA 1.625 58.963 57.345 -0.011 0.000 1.260 430 W CB 0.066 29.577 29.460 0.085 0.000 1.131 430 W HN 0.110 nan 8.180 nan 0.000 0.530 431 E N 0.048 120.431 120.200 0.304 0.000 2.051 431 E HA -0.258 4.074 4.350 -0.030 0.000 0.192 431 E C 2.081 178.671 176.600 -0.016 0.000 0.991 431 E CA 1.835 58.362 56.400 0.212 0.000 0.799 431 E CB -0.508 29.366 29.700 0.290 0.000 0.748 431 E HN 0.370 nan 8.360 nan 0.000 0.449 432 I N 1.200 121.727 120.570 -0.071 0.000 2.142 432 I HA -0.270 3.883 4.170 -0.030 0.000 0.240 432 I C 2.558 178.468 176.117 -0.345 0.000 1.078 432 I CA 1.047 62.237 61.300 -0.183 0.000 1.343 432 I CB -0.325 37.564 38.000 -0.184 0.000 1.046 432 I HN 0.069 nan 8.210 nan 0.000 0.405 433 A N 0.294 122.921 122.820 -0.322 0.000 2.024 433 A HA -0.198 4.105 4.320 -0.030 0.000 0.220 433 A C 2.135 179.451 177.584 -0.447 0.000 1.164 433 A CA 2.192 53.999 52.037 -0.383 0.000 0.643 433 A CB -0.988 17.822 19.000 -0.316 0.000 0.806 433 A HN 0.556 nan 8.150 nan 0.000 0.451 434 T N -6.541 107.728 114.554 -0.476 0.000 3.145 434 T HA 0.283 4.615 4.350 -0.030 0.000 0.255 434 T C 0.181 174.841 174.700 -0.067 0.000 1.039 434 T CA -0.005 61.868 62.100 -0.377 0.000 0.928 434 T CB -0.712 67.735 68.868 -0.701 0.000 1.029 434 T HN 0.488 nan 8.240 nan 0.000 0.554 435 Y N 1.243 121.459 120.300 -0.140 0.000 3.305 435 Y HA -0.111 4.421 4.550 -0.031 0.000 0.212 435 Y C 1.426 177.307 175.900 -0.032 0.000 1.248 435 Y CA 0.897 58.951 58.100 -0.077 0.000 1.359 435 Y CB -2.078 36.331 38.460 -0.084 0.000 1.407 435 Y HN 0.741 nan 8.280 nan 0.000 0.572 436 G N -1.104 107.739 108.800 0.072 0.000 2.130 436 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.216 436 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.216 436 G C 0.228 175.226 174.900 0.164 0.000 0.999 436 G CA -0.082 45.099 45.100 0.135 0.000 0.686 436 G HN 0.404 nan 8.290 nan 0.000 0.515 437 M N 1.040 120.719 119.600 0.132 0.000 2.240 437 M HA 0.349 4.811 4.480 -0.030 0.000 0.333 437 M C 0.979 177.505 176.300 0.378 0.000 1.110 437 M CA 0.139 55.564 55.300 0.208 0.000 1.173 437 M CB 0.678 33.364 32.600 0.143 0.000 1.458 437 M HN 0.144 nan 8.290 nan 0.000 0.458 438 S N 2.929 118.822 115.700 0.321 0.000 2.549 438 S HA 0.262 4.714 4.470 -0.030 0.000 0.279 438 S C -2.100 172.610 174.600 0.184 0.000 1.321 438 S CA -1.057 57.310 58.200 0.278 0.000 1.054 438 S CB 0.013 63.338 63.200 0.209 0.000 0.899 438 S HN 0.404 nan 8.310 nan 0.000 0.497 439 P HA 0.131 nan 4.420 nan 0.000 0.274 439 P C -0.810 176.250 177.300 -0.399 0.000 1.237 439 P CA -0.335 62.341 63.100 -0.706 0.000 0.793 439 P CB -0.050 31.118 31.700 -0.886 0.000 0.977 440 Y N -2.295 117.657 120.300 -0.580 0.000 2.976 440 Y HA -0.175 4.357 4.550 -0.030 0.000 0.204 440 Y C -1.622 174.191 175.900 -0.145 0.000 1.257 440 Y CA -0.376 57.553 58.100 -0.286 0.000 0.856 440 Y CB -2.512 35.799 38.460 -0.247 0.000 1.222 440 Y HN 0.350 nan 8.280 nan 0.000 0.442 441 P HA 0.167 nan 4.420 nan 0.000 0.267 441 P C 1.175 178.511 177.300 0.059 0.000 1.205 441 P CA 1.559 64.701 63.100 0.070 0.000 0.765 441 P CB 1.132 32.902 31.700 0.116 0.000 0.828 442 G N 2.881 111.712 108.800 0.052 0.000 2.189 442 G HA2 -0.282 3.660 3.960 -0.030 0.000 0.267 442 G HA3 -0.282 3.660 3.960 -0.030 0.000 0.267 442 G C 0.199 175.105 174.900 0.010 0.000 0.975 442 G CA -0.227 44.893 45.100 0.032 0.000 0.644 442 G HN 0.519 nan 8.290 nan 0.000 0.537 443 I N 2.725 123.300 120.570 0.009 0.000 2.416 443 I HA 0.215 4.367 4.170 -0.030 0.000 0.288 443 I C 0.559 176.652 176.117 -0.041 0.000 1.051 443 I CA -0.634 60.646 61.300 -0.034 0.000 1.375 443 I CB 0.673 38.645 38.000 -0.048 0.000 1.407 443 I HN 0.316 nan 8.210 nan 0.000 0.516 444 D N 6.979 127.350 120.400 -0.048 0.000 2.372 444 D HA 0.025 4.647 4.640 -0.030 0.000 0.243 444 D C 0.940 177.206 176.300 -0.056 0.000 1.121 444 D CA -0.304 53.674 54.000 -0.036 0.000 0.898 444 D CB 1.447 42.230 40.800 -0.027 0.000 1.202 444 D HN 0.432 nan 8.370 nan 0.000 0.428 445 L N 1.352 122.553 121.223 -0.036 0.000 2.131 445 L HA -0.186 4.137 4.340 -0.030 0.000 0.210 445 L C 2.359 179.202 176.870 -0.046 0.000 1.092 445 L CA 1.059 55.874 54.840 -0.042 0.000 0.759 445 L CB -0.400 41.657 42.059 -0.003 0.000 0.903 445 L HN 0.384 nan 8.230 nan 0.000 0.435 446 S N -0.966 114.713 115.700 -0.034 0.000 2.507 446 S HA -0.123 4.329 4.470 -0.030 0.000 0.235 446 S C 1.598 176.180 174.600 -0.030 0.000 0.988 446 S CA 0.861 59.043 58.200 -0.029 0.000 0.944 446 S CB -0.046 63.140 63.200 -0.024 0.000 0.762 446 S HN 0.502 nan 8.310 nan 0.000 0.526 447 Q N -0.401 119.369 119.800 -0.050 0.000 2.189 447 Q HA 0.223 4.545 4.340 -0.030 0.000 0.223 447 Q C 1.476 177.426 176.000 -0.083 0.000 0.828 447 Q CA -0.055 55.715 55.803 -0.055 0.000 0.967 447 Q CB 0.429 29.122 28.738 -0.075 0.000 1.139 447 Q HN 0.289 nan 8.270 nan 0.000 0.497 448 V N 0.428 120.271 119.914 -0.117 0.000 2.233 448 V HA -0.326 3.776 4.120 -0.030 0.000 0.247 448 V C 1.860 177.896 176.094 -0.097 0.000 1.050 448 V CA 2.216 64.389 62.300 -0.212 0.000 1.010 448 V CB -0.621 31.005 31.823 -0.329 0.000 0.637 448 V HN 0.432 nan 8.190 nan 0.000 0.444 449 Y N 1.042 121.270 120.300 -0.120 0.000 2.081 449 Y HA -0.311 4.222 4.550 -0.030 0.000 0.280 449 Y C 2.598 178.512 175.900 0.022 0.000 1.163 449 Y CA 2.366 60.439 58.100 -0.044 0.000 1.135 449 Y CB -0.280 38.142 38.460 -0.063 0.000 0.970 449 Y HN 0.362 nan 8.280 nan 0.000 0.498 450 E N 0.050 120.327 120.200 0.129 0.000 2.049 450 E HA -0.277 4.055 4.350 -0.030 0.000 0.198 450 E C 2.238 178.806 176.600 -0.054 0.000 1.007 450 E CA 1.859 58.283 56.400 0.040 0.000 0.809 450 E CB -0.444 29.277 29.700 0.035 0.000 0.749 450 E HN 0.499 nan 8.360 nan 0.000 0.450 451 L N 0.578 121.767 121.223 -0.056 0.000 2.042 451 L HA -0.226 4.096 4.340 -0.030 0.000 0.210 451 L C 2.472 179.369 176.870 0.045 0.000 1.076 451 L CA 0.899 55.722 54.840 -0.028 0.000 0.749 451 L CB -0.351 41.652 42.059 -0.092 0.000 0.893 451 L HN 0.209 nan 8.230 nan 0.000 0.432 452 L N -0.518 120.717 121.223 0.020 0.000 2.046 452 L HA -0.245 4.077 4.340 -0.030 0.000 0.208 452 L C 2.555 179.403 176.870 -0.036 0.000 1.077 452 L CA 1.414 56.326 54.840 0.121 0.000 0.747 452 L CB -0.477 41.679 42.059 0.163 0.000 0.896 452 L HN 0.340 nan 8.230 nan 0.000 0.432 453 E N 0.279 120.300 120.200 -0.298 0.000 2.204 453 E HA -0.174 4.158 4.350 -0.030 0.000 0.194 453 E C 1.449 177.751 176.600 -0.497 0.000 0.989 453 E CA 0.746 56.689 56.400 -0.762 0.000 0.824 453 E CB 0.301 29.676 29.700 -0.541 0.000 0.756 453 E HN 0.269 nan 8.360 nan 0.000 0.477 454 K N 0.645 120.906 120.400 -0.231 0.000 2.476 454 K HA -0.014 4.288 4.320 -0.030 0.000 0.196 454 K C -0.367 176.191 176.600 -0.070 0.000 1.025 454 K CA 0.357 56.563 56.287 -0.134 0.000 1.138 454 K CB 0.466 32.929 32.500 -0.061 0.000 0.860 454 K HN 0.115 nan 8.250 nan 0.000 0.515 455 D N -0.373 119.983 120.400 -0.073 0.000 3.068 455 D HA -0.227 4.395 4.640 -0.030 0.000 0.218 455 D C -0.349 175.991 176.300 0.066 0.000 1.145 455 D CA 0.748 54.746 54.000 -0.003 0.000 0.896 455 D CB -1.851 38.934 40.800 -0.024 0.000 1.105 455 D HN 0.373 nan 8.370 nan 0.000 0.423 456 Y N 1.651 121.952 120.300 0.001 0.000 2.425 456 Y HA 0.337 4.869 4.550 -0.030 0.000 0.331 456 Y C 0.565 176.494 175.900 0.048 0.000 1.157 456 Y CA 0.314 58.429 58.100 0.025 0.000 1.372 456 Y CB 0.514 38.983 38.460 0.015 0.000 1.253 456 Y HN -0.156 nan 8.280 nan 0.000 0.536 457 R N 5.891 125.934 120.500 -0.763 0.000 2.771 457 R HA 0.342 4.665 4.340 -0.030 0.000 0.274 457 R C -0.775 174.995 176.300 -0.884 0.000 0.987 457 R CA -1.193 54.542 56.100 -0.608 0.000 0.908 457 R CB 1.774 31.983 30.300 -0.152 0.000 1.213 457 R HN 0.848 nan 8.270 nan 0.000 0.468 458 M N 2.432 121.561 119.600 -0.786 0.000 2.246 458 M HA -0.047 4.415 4.480 -0.030 0.000 0.327 458 M C 1.228 177.540 176.300 0.020 0.000 1.090 458 M CA 0.730 55.703 55.300 -0.545 0.000 1.087 458 M CB 0.238 32.218 32.600 -1.032 0.000 1.587 458 M HN 0.416 nan 8.290 nan 0.000 0.444 459 E N 3.829 124.082 120.200 0.089 0.000 2.371 459 E HA 0.139 4.471 4.350 -0.030 0.000 0.257 459 E C -0.529 176.111 176.600 0.067 0.000 1.134 459 E CA -0.495 55.966 56.400 0.102 0.000 0.919 459 E CB 0.484 30.213 29.700 0.048 0.000 1.025 459 E HN 0.606 nan 8.360 nan 0.000 0.438 460 R N 1.634 121.805 120.500 -0.548 0.000 2.449 460 R HA 0.151 4.473 4.340 -0.030 0.000 0.296 460 R C -1.987 174.141 176.300 -0.286 0.000 1.047 460 R CA -1.129 54.483 56.100 -0.813 0.000 1.018 460 R CB -0.116 29.526 30.300 -1.097 0.000 0.962 460 R HN 0.331 nan 8.270 nan 0.000 0.428 461 P HA -0.038 nan 4.420 nan 0.000 0.269 461 P C -0.990 176.196 177.300 -0.190 0.000 1.209 461 P CA -0.003 62.935 63.100 -0.269 0.000 0.776 461 P CB 0.546 31.972 31.700 -0.457 0.000 0.876 462 E N 1.264 121.381 120.200 -0.138 0.000 2.652 462 E HA 0.137 4.469 4.350 -0.030 0.000 0.255 462 E C 1.301 177.853 176.600 -0.080 0.000 0.952 462 E CA 1.418 57.764 56.400 -0.091 0.000 0.947 462 E CB -0.360 29.304 29.700 -0.059 0.000 0.912 462 E HN 0.760 nan 8.360 nan 0.000 0.489 463 G N 2.805 111.567 108.800 -0.064 0.000 2.179 463 G HA2 -0.343 3.599 3.960 -0.030 0.000 0.260 463 G HA3 -0.343 3.599 3.960 -0.030 0.000 0.260 463 G C 0.348 175.218 174.900 -0.050 0.000 0.977 463 G CA 0.031 45.107 45.100 -0.040 0.000 0.641 463 G HN 0.710 nan 8.290 nan 0.000 0.533 464 C N 2.882 122.133 119.300 -0.081 0.000 2.576 464 C HA 0.635 5.077 4.460 -0.030 0.000 0.401 464 C C -1.206 173.768 174.990 -0.027 0.000 1.314 464 C CA -1.829 57.150 59.018 -0.065 0.000 1.855 464 C CB 0.046 27.730 27.740 -0.093 0.000 2.537 464 C HN 0.367 nan 8.230 nan 0.000 0.578 465 P HA 0.128 nan 4.420 nan 0.000 0.269 465 P C 0.658 177.981 177.300 0.038 0.000 1.209 465 P CA 0.224 63.335 63.100 0.020 0.000 0.776 465 P CB 0.463 32.185 31.700 0.036 0.000 0.876 466 E N 1.914 122.133 120.200 0.032 0.000 2.086 466 E HA -0.275 4.057 4.350 -0.030 0.000 0.200 466 E C 1.516 178.152 176.600 0.061 0.000 1.012 466 E CA 1.511 57.946 56.400 0.058 0.000 0.812 466 E CB -0.111 29.609 29.700 0.033 0.000 0.743 466 E HN 0.459 nan 8.360 nan 0.000 0.453 467 K N 0.348 120.761 120.400 0.022 0.000 2.147 467 K HA -0.115 4.187 4.320 -0.030 0.000 0.205 467 K C 2.213 178.791 176.600 -0.038 0.000 1.049 467 K CA 0.938 57.214 56.287 -0.018 0.000 0.936 467 K CB -0.160 32.323 32.500 -0.028 0.000 0.722 467 K HN 0.076 nan 8.250 nan 0.000 0.446 468 V N 0.467 120.394 119.914 0.022 0.000 2.453 468 V HA -0.224 3.878 4.120 -0.030 0.000 0.247 468 V C 2.088 178.199 176.094 0.029 0.000 1.048 468 V CA 1.367 63.697 62.300 0.050 0.000 1.049 468 V CB -0.575 31.329 31.823 0.134 0.000 0.672 468 V HN 0.207 nan 8.190 nan 0.000 0.457 469 Y N 1.343 121.595 120.300 -0.081 0.000 2.293 469 Y HA -0.176 4.356 4.550 -0.030 0.000 0.291 469 Y C 2.433 178.237 175.900 -0.160 0.000 1.137 469 Y CA 1.718 59.750 58.100 -0.113 0.000 1.202 469 Y CB -0.151 38.271 38.460 -0.063 0.000 0.990 469 Y HN 0.386 nan 8.280 nan 0.000 0.537 470 E N -0.660 119.452 120.200 -0.147 0.000 2.077 470 E HA -0.208 4.124 4.350 -0.030 0.000 0.193 470 E C 2.010 178.428 176.600 -0.303 0.000 0.989 470 E CA 1.119 57.380 56.400 -0.231 0.000 0.800 470 E CB -0.303 29.325 29.700 -0.121 0.000 0.746 470 E HN 0.294 nan 8.360 nan 0.000 0.452 471 L N 0.658 121.721 121.223 -0.267 0.000 2.017 471 L HA -0.183 4.139 4.340 -0.030 0.000 0.208 471 L C 2.194 178.827 176.870 -0.396 0.000 1.073 471 L CA 1.686 56.351 54.840 -0.292 0.000 0.745 471 L CB -0.484 41.397 42.059 -0.296 0.000 0.894 471 L HN 0.227 nan 8.230 nan 0.000 0.432 472 M N -1.557 117.740 119.600 -0.505 0.000 2.082 472 M HA -0.251 4.212 4.480 -0.030 0.000 0.258 472 M C 2.274 177.794 176.300 -1.301 0.000 1.069 472 M CA 1.570 56.303 55.300 -0.945 0.000 1.102 472 M CB -0.408 31.580 32.600 -1.020 0.000 1.336 472 M HN 0.159 nan 8.290 nan 0.000 0.404 473 R N -0.034 119.881 120.500 -0.974 0.000 2.120 473 R HA -0.069 4.253 4.340 -0.030 0.000 0.234 473 R C 2.145 178.208 176.300 -0.395 0.000 1.123 473 R CA 1.551 57.268 56.100 -0.639 0.000 0.975 473 R CB -0.889 29.089 30.300 -0.536 0.000 0.866 473 R HN 0.433 nan 8.270 nan 0.000 0.446 474 A N 0.151 122.748 122.820 -0.372 0.000 1.930 474 A HA -0.134 4.168 4.320 -0.030 0.000 0.217 474 A C 2.489 179.937 177.584 -0.227 0.000 1.175 474 A CA 1.252 53.150 52.037 -0.233 0.000 0.627 474 A CB -0.636 18.241 19.000 -0.205 0.000 0.815 474 A HN 0.379 nan 8.150 nan 0.000 0.443 475 C N -2.159 116.916 119.300 -0.375 0.000 2.432 475 C HA -0.061 4.381 4.460 -0.030 0.000 0.280 475 C C 1.412 176.242 174.990 -0.266 0.000 1.353 475 C CA -0.185 58.644 59.018 -0.315 0.000 1.766 475 C CB -1.370 26.117 27.740 -0.422 0.000 1.924 475 C HN 0.815 nan 8.230 nan 0.000 0.509 476 W N 0.967 121.996 121.300 -0.452 0.000 3.269 476 W HA 0.290 4.932 4.660 -0.030 0.000 0.413 476 W C 0.488 176.922 176.519 -0.142 0.000 1.057 476 W CA -0.612 56.269 57.345 -0.774 0.000 1.953 476 W CB -1.240 27.624 29.460 -0.993 0.000 1.053 476 W HN 0.386 nan 8.180 nan 0.000 0.753 477 Q N 0.401 120.316 119.800 0.190 0.000 2.300 477 Q HA -0.133 4.189 4.340 -0.030 0.000 0.280 477 Q C 1.498 177.770 176.000 0.453 0.000 1.033 477 Q CA 0.274 56.239 55.803 0.271 0.000 0.903 477 Q CB 0.979 29.805 28.738 0.147 0.000 1.195 477 Q HN 0.383 nan 8.270 nan 0.000 0.386 478 W N 4.198 125.645 121.300 0.245 0.000 2.335 478 W HA -0.187 4.455 4.660 -0.029 0.000 0.311 478 W C 0.447 177.039 176.519 0.123 0.000 1.213 478 W CA 0.989 58.448 57.345 0.190 0.000 1.274 478 W CB 0.238 29.754 29.460 0.093 0.000 1.148 478 W HN 0.560 nan 8.180 nan 0.000 0.498 479 N N 1.470 120.307 118.700 0.228 0.000 2.442 479 N HA 0.030 4.752 4.740 -0.030 0.000 0.265 479 N C -1.585 173.947 175.510 0.038 0.000 1.138 479 N CA -1.447 51.651 53.050 0.079 0.000 0.956 479 N CB 1.243 39.813 38.487 0.138 0.000 1.067 479 N HN -0.082 nan 8.380 nan 0.000 0.474 480 P HA -0.110 nan 4.420 nan 0.000 0.220 480 P C 0.862 178.165 177.300 0.006 0.000 1.148 480 P CA 1.090 64.188 63.100 -0.004 0.000 0.803 480 P CB 0.101 31.776 31.700 -0.043 0.000 0.782 481 S N -1.218 114.485 115.700 0.005 0.000 2.489 481 S HA -0.058 4.395 4.470 -0.030 0.000 0.228 481 S C 1.434 176.038 174.600 0.007 0.000 0.995 481 S CA 0.714 58.915 58.200 0.002 0.000 0.934 481 S CB -0.801 62.400 63.200 0.002 0.000 0.771 481 S HN 0.040 nan 8.310 nan 0.000 0.522 482 D N 1.589 122.004 120.400 0.025 0.000 2.323 482 D HA 0.108 4.730 4.640 -0.030 0.000 0.209 482 D C 0.657 176.960 176.300 0.004 0.000 0.973 482 D CA 0.300 54.315 54.000 0.024 0.000 0.874 482 D CB -0.001 40.832 40.800 0.054 0.000 0.930 482 D HN 0.479 nan 8.370 nan 0.000 0.521 483 R N 1.624 122.125 120.500 0.003 0.000 2.594 483 R HA 0.229 4.551 4.340 -0.030 0.000 0.272 483 R C -2.114 174.136 176.300 -0.083 0.000 1.074 483 R CA -1.217 54.862 56.100 -0.035 0.000 1.105 483 R CB 0.137 30.428 30.300 -0.014 0.000 1.008 483 R HN 0.029 nan 8.270 nan 0.000 0.472 484 P HA -0.013 nan 4.420 nan 0.000 0.272 484 P C -0.498 176.689 177.300 -0.190 0.000 1.240 484 P CA -0.362 62.656 63.100 -0.136 0.000 0.791 484 P CB 0.715 32.328 31.700 -0.145 0.000 0.978 485 S N -0.033 115.582 115.700 -0.140 0.000 2.614 485 S HA 0.210 4.662 4.470 -0.030 0.000 0.265 485 S C 1.073 175.573 174.600 -0.167 0.000 1.303 485 S CA -0.341 57.775 58.200 -0.140 0.000 1.000 485 S CB -0.188 62.991 63.200 -0.036 0.000 0.935 485 S HN 0.300 nan 8.310 nan 0.000 0.551 486 F N 0.817 120.735 119.950 -0.054 0.000 2.269 486 F HA -0.026 4.485 4.527 -0.027 0.000 0.301 486 F C 2.757 178.543 175.800 -0.024 0.000 1.082 486 F CA 1.115 59.060 58.000 -0.092 0.000 1.360 486 F CB -0.665 38.265 39.000 -0.117 0.000 1.041 486 F HN 0.789 nan 8.300 nan 0.000 0.512 487 A N 0.334 123.259 122.820 0.176 0.000 1.883 487 A HA -0.253 4.049 4.320 -0.030 0.000 0.217 487 A C 2.065 179.714 177.584 0.109 0.000 1.186 487 A CA 2.083 54.204 52.037 0.141 0.000 0.624 487 A CB -0.798 18.258 19.000 0.094 0.000 0.822 487 A HN 0.432 nan 8.150 nan 0.000 0.444 488 E N -0.426 119.798 120.200 0.041 0.000 2.051 488 E HA -0.161 4.171 4.350 -0.030 0.000 0.192 488 E C 1.931 178.515 176.600 -0.027 0.000 0.991 488 E CA 1.299 57.694 56.400 -0.007 0.000 0.799 488 E CB -0.338 29.334 29.700 -0.047 0.000 0.748 488 E HN 0.697 nan 8.360 nan 0.000 0.449 489 I N 0.652 121.207 120.570 -0.025 0.000 2.163 489 I HA -0.318 3.835 4.170 -0.030 0.000 0.243 489 I C 2.625 178.793 176.117 0.084 0.000 1.085 489 I CA 1.626 62.902 61.300 -0.039 0.000 1.347 489 I CB -0.329 37.658 38.000 -0.022 0.000 1.044 489 I HN 0.179 nan 8.210 nan 0.000 0.408 490 H N 0.785 119.922 119.070 0.112 0.000 2.353 490 H HA -0.245 4.293 4.556 -0.030 0.000 0.300 490 H C 2.151 177.570 175.328 0.151 0.000 1.090 490 H CA 2.155 58.313 56.048 0.183 0.000 1.327 490 H CB -0.129 29.706 29.762 0.121 0.000 1.383 490 H HN 0.298 nan 8.280 nan 0.000 0.508 491 Q N 0.384 120.162 119.800 -0.037 0.000 2.170 491 Q HA -0.077 4.245 4.340 -0.030 0.000 0.203 491 Q C 2.253 178.194 176.000 -0.098 0.000 0.976 491 Q CA 1.917 57.661 55.803 -0.098 0.000 0.858 491 Q CB -0.564 28.166 28.738 -0.013 0.000 0.907 491 Q HN 0.544 nan 8.270 nan 0.000 0.433 492 A N -0.640 122.109 122.820 -0.119 0.000 1.897 492 A HA -0.037 4.265 4.320 -0.030 0.000 0.215 492 A C 1.728 179.212 177.584 -0.167 0.000 1.181 492 A CA 1.123 53.049 52.037 -0.185 0.000 0.620 492 A CB -0.725 18.100 19.000 -0.291 0.000 0.821 492 A HN 0.459 nan 8.150 nan 0.000 0.443 493 F N -0.009 119.934 119.950 -0.012 0.000 2.146 493 F HA -0.050 4.460 4.527 -0.028 0.000 0.298 493 F C 2.360 178.174 175.800 0.025 0.000 1.096 493 F CA 1.483 59.499 58.000 0.026 0.000 1.275 493 F CB -0.640 38.393 39.000 0.055 0.000 1.008 493 F HN 0.194 nan 8.300 nan 0.000 0.480 494 E N 0.341 120.582 120.200 0.068 0.000 2.049 494 E HA -0.189 4.143 4.350 -0.030 0.000 0.198 494 E C 2.215 178.884 176.600 0.116 0.000 1.007 494 E CA 2.231 58.646 56.400 0.025 0.000 0.809 494 E CB -0.857 28.694 29.700 -0.247 0.000 0.749 494 E HN 0.253 nan 8.360 nan 0.000 0.450 495 T N 0.492 115.073 114.554 0.045 0.000 2.635 495 T HA -0.228 4.104 4.350 -0.030 0.000 0.267 495 T C 1.993 176.740 174.700 0.077 0.000 1.040 495 T CA 2.126 64.252 62.100 0.043 0.000 1.156 495 T CB -0.313 68.556 68.868 0.001 0.000 0.863 495 T HN 0.203 nan 8.240 nan 0.000 0.430 496 M N -0.262 119.406 119.600 0.113 0.000 2.159 496 M HA -0.007 4.456 4.480 -0.030 0.000 0.263 496 M C 2.074 178.490 176.300 0.193 0.000 1.063 496 M CA 1.601 56.984 55.300 0.138 0.000 1.110 496 M CB -0.444 32.266 32.600 0.184 0.000 1.374 496 M HN 0.230 nan 8.290 nan 0.000 0.411 497 F N 0.563 120.570 119.950 0.096 0.000 2.234 497 F HA -0.138 4.370 4.527 -0.032 0.000 0.299 497 F C 1.729 177.556 175.800 0.045 0.000 1.087 497 F CA 0.656 58.708 58.000 0.087 0.000 1.340 497 F CB 0.288 39.363 39.000 0.124 0.000 1.031 497 F HN 0.078 nan 8.300 nan 0.000 0.500 498 Q N 0.000 119.804 119.800 0.007 0.000 2.315 498 Q HA 0.000 4.322 4.340 -0.030 0.000 0.214 498 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 498 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481