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 1u0j_1_A DATA FIRST_RESID 224 DATA SEQUENCE GMELVGWLVD KGITSEKQWI QEDQASYISF NAASNSRSQI KAALDNAGKI DATA SEQUENCE MSLTKTAPDY LVGQQPVEDI SSNRIYKILE LNGYDPQYAA SVFLGWATKK DATA SEQUENCE FGKRNTIWLF GPATTGKTNI AEAIAHTVPF YGCVNWTNEN FPFNDCVDKM DATA SEQUENCE VIWWEEGKMT AKVVESAKAI LGGSKVRVXX XXXXSAQIDP TPVIVTSNTN DATA SEQUENCE MCAVIDGNST TFEHQQPLQD RMFKFELTRR LDHDFGKVTK QEVKDFFRWA DATA SEQUENCE KDHVVEVEHE FYVKKGG 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 224 G HA2 0.000 nan 3.960 nan 0.000 0.244 224 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 224 G C 0.000 174.962 174.900 0.104 0.000 0.946 224 G CA 0.000 45.192 45.100 0.154 0.000 0.502 225 M N 0.456 120.100 119.600 0.073 0.000 2.539 225 M HA 0.275 4.756 4.480 0.001 0.000 0.261 225 M C 1.650 177.984 176.300 0.057 0.000 1.069 225 M CA 2.496 57.828 55.300 0.053 0.000 1.081 225 M CB -0.145 32.480 32.600 0.041 0.000 1.412 225 M HN 0.318 nan 8.290 nan 0.000 0.482 226 E N 1.374 121.618 120.200 0.074 0.000 2.158 226 E HA -0.088 4.263 4.350 0.001 0.000 0.191 226 E C 1.841 178.490 176.600 0.083 0.000 0.982 226 E CA 0.815 57.262 56.400 0.078 0.000 0.823 226 E CB -0.156 29.592 29.700 0.079 0.000 0.766 226 E HN 0.565 nan 8.360 nan 0.000 0.468 227 L N -0.399 120.862 121.223 0.063 0.000 2.072 227 L HA -0.042 4.298 4.340 0.001 0.000 0.205 227 L C 2.028 178.887 176.870 -0.018 0.000 1.079 227 L CA 1.324 56.137 54.840 -0.045 0.000 0.752 227 L CB -0.553 41.373 42.059 -0.223 0.000 0.906 227 L HN 0.058 nan 8.230 nan 0.000 0.436 228 V N 0.460 120.371 119.914 -0.006 0.000 2.332 228 V HA -0.225 3.895 4.120 0.001 0.000 0.248 228 V C 2.653 178.757 176.094 0.016 0.000 1.055 228 V CA 1.801 64.096 62.300 -0.008 0.000 1.038 228 V CB -1.684 30.144 31.823 0.007 0.000 0.651 228 V HN 0.642 nan 8.190 nan 0.000 0.450 229 G N -1.515 107.314 108.800 0.048 0.000 2.440 229 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 229 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 229 G C 1.354 176.295 174.900 0.069 0.000 1.154 229 G CA 0.866 45.997 45.100 0.053 0.000 0.767 229 G HN 0.630 nan 8.290 nan 0.000 0.552 230 W N 1.185 122.426 121.300 -0.099 0.000 2.379 230 W HA 0.046 4.706 4.660 0.001 0.000 0.307 230 W C 2.401 178.820 176.519 -0.165 0.000 1.200 230 W CA 1.194 58.464 57.345 -0.124 0.000 1.297 230 W CB -0.328 29.035 29.460 -0.162 0.000 1.140 230 W HN 0.122 nan 8.180 nan 0.000 0.507 231 L N -0.306 120.844 121.223 -0.121 0.000 2.042 231 L HA -0.274 4.067 4.340 0.001 0.000 0.210 231 L C 2.258 178.974 176.870 -0.256 0.000 1.076 231 L CA 1.371 56.015 54.840 -0.327 0.000 0.749 231 L CB -1.390 40.541 42.059 -0.214 0.000 0.893 231 L HN -0.131 nan 8.230 nan 0.000 0.432 232 V N 0.090 119.936 119.914 -0.114 0.000 2.295 232 V HA -0.338 3.782 4.120 0.001 0.000 0.246 232 V C 2.182 178.296 176.094 0.033 0.000 1.049 232 V CA 2.248 64.547 62.300 -0.002 0.000 1.024 232 V CB -0.525 31.314 31.823 0.026 0.000 0.648 232 V HN 0.519 nan 8.190 nan 0.000 0.447 233 D N -0.104 120.236 120.400 -0.100 0.000 2.104 233 D HA -0.193 4.447 4.640 0.001 0.000 0.194 233 D C 2.057 178.259 176.300 -0.163 0.000 0.994 233 D CA 1.124 55.039 54.000 -0.142 0.000 0.830 233 D CB 0.014 40.709 40.800 -0.175 0.000 0.959 233 D HN 0.174 nan 8.370 nan 0.000 0.452 234 K N -0.349 119.820 120.400 -0.386 0.000 2.418 234 K HA 0.141 4.462 4.320 0.001 0.000 0.195 234 K C 1.221 177.703 176.600 -0.196 0.000 1.035 234 K CA 0.788 56.823 56.287 -0.419 0.000 1.003 234 K CB -0.012 31.920 32.500 -0.947 0.000 0.793 234 K HN 0.301 nan 8.250 nan 0.000 0.494 235 G N 2.281 111.031 108.800 -0.084 0.000 2.272 235 G HA2 -0.255 3.705 3.960 0.001 0.000 0.280 235 G HA3 -0.255 3.705 3.960 0.001 0.000 0.280 235 G C -0.081 174.620 174.900 -0.332 0.000 1.067 235 G CA -0.009 44.916 45.100 -0.292 0.000 0.902 235 G HN 0.294 nan 8.290 nan 0.000 0.500 236 I N 1.002 121.388 120.570 -0.306 0.000 2.312 236 I HA 0.329 4.499 4.170 0.001 0.000 0.290 236 I C 1.592 177.591 176.117 -0.197 0.000 1.008 236 I CA 0.066 61.217 61.300 -0.249 0.000 1.226 236 I CB 1.522 39.354 38.000 -0.280 0.000 1.371 236 I HN 0.277 nan 8.210 nan 0.000 0.468 237 T N 0.016 114.453 114.554 -0.195 0.000 2.990 237 T HA 0.160 4.510 4.350 0.001 0.000 0.250 237 T C 0.562 175.236 174.700 -0.043 0.000 1.041 237 T CA -0.059 61.950 62.100 -0.152 0.000 1.010 237 T CB 0.142 68.796 68.868 -0.356 0.000 1.003 237 T HN 0.557 nan 8.240 nan 0.000 0.499 238 S N -0.300 115.393 115.700 -0.010 0.000 2.595 238 S HA 0.503 4.973 4.470 0.001 0.000 0.281 238 S C 0.558 175.249 174.600 0.151 0.000 1.117 238 S CA -0.781 57.453 58.200 0.056 0.000 0.873 238 S CB 2.435 65.642 63.200 0.011 0.000 1.108 238 S HN 0.156 nan 8.310 nan 0.000 0.477 239 E N 1.150 121.455 120.200 0.176 0.000 2.110 239 E HA -0.188 4.163 4.350 0.001 0.000 0.193 239 E C 1.798 178.417 176.600 0.032 0.000 0.988 239 E CA 1.366 57.894 56.400 0.213 0.000 0.804 239 E CB -0.103 29.691 29.700 0.156 0.000 0.745 239 E HN 0.705 nan 8.360 nan 0.000 0.458 240 K N 0.619 121.020 120.400 0.002 0.000 2.009 240 K HA -0.294 4.026 4.320 0.001 0.000 0.210 240 K C 2.363 178.959 176.600 -0.006 0.000 1.049 240 K CA 1.973 58.234 56.287 -0.043 0.000 0.929 240 K CB -0.186 32.299 32.500 -0.025 0.000 0.714 240 K HN 0.133 nan 8.250 nan 0.000 0.440 241 Q N -0.306 119.517 119.800 0.038 0.000 2.061 241 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 241 Q C 1.956 178.051 176.000 0.158 0.000 0.984 241 Q CA 1.901 57.736 55.803 0.054 0.000 0.846 241 Q CB -0.415 28.325 28.738 0.004 0.000 0.902 241 Q HN 0.551 nan 8.270 nan 0.000 0.421 242 W N 1.298 122.591 121.300 -0.012 0.000 2.321 242 W HA -0.199 4.462 4.660 0.001 0.000 0.306 242 W C 1.665 178.214 176.519 0.050 0.000 1.217 242 W CA 1.496 58.892 57.345 0.086 0.000 1.257 242 W CB -0.643 28.917 29.460 0.166 0.000 1.145 242 W HN 0.276 nan 8.180 nan 0.000 0.509 243 I N 0.259 120.815 120.570 -0.023 0.000 2.233 243 I HA -0.328 3.843 4.170 0.001 0.000 0.243 243 I C 2.603 178.698 176.117 -0.037 0.000 1.093 243 I CA 1.485 62.646 61.300 -0.233 0.000 1.380 243 I CB -0.692 37.013 38.000 -0.492 0.000 1.067 243 I HN -0.019 nan 8.210 nan 0.000 0.413 244 Q N 0.495 120.292 119.800 -0.006 0.000 2.096 244 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 244 Q C 1.958 177.995 176.000 0.062 0.000 0.982 244 Q CA 1.686 57.500 55.803 0.018 0.000 0.850 244 Q CB -0.067 28.680 28.738 0.015 0.000 0.901 244 Q HN 0.559 nan 8.270 nan 0.000 0.422 245 E N -0.353 119.913 120.200 0.110 0.000 2.190 245 E HA -0.043 4.307 4.350 0.001 0.000 0.191 245 E C 0.300 177.016 176.600 0.194 0.000 0.978 245 E CA 0.434 56.911 56.400 0.128 0.000 0.839 245 E CB 0.533 30.297 29.700 0.106 0.000 0.787 245 E HN 0.076 nan 8.360 nan 0.000 0.473 246 D N 0.131 120.707 120.400 0.293 0.000 3.060 246 D HA 0.002 4.643 4.640 0.001 0.000 0.326 246 D C 0.480 176.957 176.300 0.295 0.000 1.253 246 D CA -0.023 54.188 54.000 0.353 0.000 0.737 246 D CB 0.282 41.439 40.800 0.595 0.000 1.260 246 D HN -0.039 nan 8.370 nan 0.000 0.542 247 Q N 0.546 120.435 119.800 0.148 0.000 2.217 247 Q HA -0.238 4.103 4.340 0.001 0.000 0.209 247 Q C 1.665 177.730 176.000 0.109 0.000 0.988 247 Q CA 1.896 57.739 55.803 0.067 0.000 0.878 247 Q CB 0.289 29.042 28.738 0.024 0.000 0.909 247 Q HN 0.462 nan 8.270 nan 0.000 0.424 248 A N 0.617 123.513 122.820 0.127 0.000 1.851 248 A HA -0.244 4.076 4.320 0.001 0.000 0.216 248 A C 2.210 179.865 177.584 0.118 0.000 1.195 248 A CA 2.280 54.382 52.037 0.108 0.000 0.622 248 A CB -1.014 18.049 19.000 0.105 0.000 0.831 248 A HN 0.634 nan 8.150 nan 0.000 0.444 249 S N -1.948 113.860 115.700 0.180 0.000 2.423 249 S HA -0.203 4.267 4.470 0.001 0.000 0.231 249 S C 1.886 176.611 174.600 0.208 0.000 1.014 249 S CA 1.403 59.692 58.200 0.149 0.000 0.965 249 S CB -0.753 62.476 63.200 0.048 0.000 0.785 249 S HN 0.622 nan 8.310 nan 0.000 0.495 250 Y N 2.227 122.506 120.300 -0.035 0.000 2.200 250 Y HA 0.075 4.626 4.550 0.001 0.000 0.290 250 Y C 1.941 177.696 175.900 -0.240 0.000 1.137 250 Y CA 1.326 59.107 58.100 -0.532 0.000 1.163 250 Y CB -0.304 37.602 38.460 -0.923 0.000 0.988 250 Y HN 0.231 nan 8.280 nan 0.000 0.518 251 I N -1.047 119.516 120.570 -0.012 0.000 2.252 251 I HA -0.291 3.880 4.170 0.001 0.000 0.245 251 I C 2.407 178.478 176.117 -0.077 0.000 1.102 251 I CA 1.270 62.540 61.300 -0.050 0.000 1.385 251 I CB -0.598 37.416 38.000 0.023 0.000 1.064 251 I HN 0.126 nan 8.210 nan 0.000 0.414 252 S N 1.101 116.789 115.700 -0.020 0.000 2.354 252 S HA -0.220 4.250 4.470 0.001 0.000 0.219 252 S C 1.898 176.472 174.600 -0.042 0.000 1.035 252 S CA 1.575 59.762 58.200 -0.021 0.000 1.037 252 S CB -0.612 62.593 63.200 0.008 0.000 0.956 252 S HN 0.375 nan 8.310 nan 0.000 0.428 253 F N 3.247 123.124 119.950 -0.123 0.000 2.043 253 F HA -0.181 4.346 4.527 0.001 0.000 0.297 253 F C 1.427 177.127 175.800 -0.168 0.000 1.118 253 F CA 1.544 59.482 58.000 -0.104 0.000 1.202 253 F CB -0.389 38.628 39.000 0.029 0.000 0.965 253 F HN 0.161 nan 8.300 nan 0.000 0.482 254 N N 0.518 119.104 118.700 -0.189 0.000 2.509 254 N HA 0.117 4.857 4.740 0.001 0.000 0.239 254 N C 1.048 176.422 175.510 -0.227 0.000 1.215 254 N CA 0.642 53.524 53.050 -0.280 0.000 0.882 254 N CB 0.157 38.385 38.487 -0.431 0.000 1.189 254 N HN 0.419 nan 8.380 nan 0.000 0.490 255 A N 0.372 123.071 122.820 -0.202 0.000 1.901 255 A HA 0.268 4.589 4.320 0.001 0.000 0.210 255 A C 2.187 179.705 177.584 -0.110 0.000 1.208 255 A CA 0.931 52.887 52.037 -0.134 0.000 0.644 255 A CB -0.240 18.689 19.000 -0.118 0.000 0.863 255 A HN 0.316 nan 8.150 nan 0.000 0.454 256 A N -0.663 122.083 122.820 -0.123 0.000 1.898 256 A HA 0.332 4.653 4.320 0.001 0.000 0.214 256 A C 1.429 178.962 177.584 -0.086 0.000 1.183 256 A CA 1.676 53.657 52.037 -0.094 0.000 0.622 256 A CB -0.456 18.488 19.000 -0.094 0.000 0.824 256 A HN 1.136 nan 8.150 nan 0.000 0.444 257 S N -1.087 114.547 115.700 -0.109 0.000 2.607 257 S HA 0.474 4.944 4.470 0.001 0.000 0.273 257 S C -1.378 173.160 174.600 -0.104 0.000 1.148 257 S CA -0.713 57.434 58.200 -0.087 0.000 0.833 257 S CB 1.418 64.575 63.200 -0.072 0.000 1.130 257 S HN 0.249 nan 8.310 nan 0.000 0.470 258 N N 1.938 120.604 118.700 -0.056 0.000 2.746 258 N HA 0.211 4.952 4.740 0.001 0.000 0.250 258 N C -0.883 174.634 175.510 0.012 0.000 1.146 258 N CA -0.162 52.864 53.050 -0.039 0.000 0.828 258 N CB 1.519 39.989 38.487 -0.028 0.000 1.158 258 N HN 0.678 nan 8.380 nan 0.000 0.519 259 S N 2.784 118.504 115.700 0.034 0.000 2.510 259 S HA 0.202 4.673 4.470 0.001 0.000 0.279 259 S C 1.390 176.045 174.600 0.092 0.000 1.284 259 S CA -0.275 57.959 58.200 0.057 0.000 1.059 259 S CB 0.539 63.771 63.200 0.054 0.000 0.901 259 S HN 0.501 nan 8.310 nan 0.000 0.491 260 R N 3.090 123.634 120.500 0.074 0.000 2.173 260 R HA 0.014 4.355 4.340 0.001 0.000 0.208 260 R C 2.355 178.710 176.300 0.092 0.000 1.035 260 R CA 1.166 57.317 56.100 0.086 0.000 1.004 260 R CB -0.773 29.566 30.300 0.065 0.000 0.917 260 R HN 0.825 nan 8.270 nan 0.000 0.462 261 S N 0.845 116.592 115.700 0.079 0.000 2.377 261 S HA -0.120 4.351 4.470 0.001 0.000 0.223 261 S C 2.457 177.113 174.600 0.094 0.000 1.030 261 S CA 0.999 59.244 58.200 0.075 0.000 0.970 261 S CB -0.324 62.909 63.200 0.056 0.000 0.830 261 S HN 0.332 nan 8.310 nan 0.000 0.473 262 Q N 1.657 121.524 119.800 0.112 0.000 2.050 262 Q HA 0.115 4.456 4.340 0.001 0.000 0.202 262 Q C 2.192 178.296 176.000 0.174 0.000 0.980 262 Q CA 1.742 57.631 55.803 0.144 0.000 0.840 262 Q CB -1.306 27.539 28.738 0.178 0.000 0.898 262 Q HN 0.786 nan 8.270 nan 0.000 0.424 263 I N 0.213 120.909 120.570 0.210 0.000 2.118 263 I HA -0.335 3.836 4.170 0.001 0.000 0.241 263 I C 2.802 179.028 176.117 0.181 0.000 1.070 263 I CA 2.145 63.591 61.300 0.244 0.000 1.327 263 I CB -0.209 37.954 38.000 0.271 0.000 1.034 263 I HN 0.453 nan 8.210 nan 0.000 0.405 264 K N 1.029 121.515 120.400 0.143 0.000 2.063 264 K HA -0.223 4.097 4.320 0.001 0.000 0.208 264 K C 2.163 178.814 176.600 0.086 0.000 1.048 264 K CA 1.622 57.974 56.287 0.109 0.000 0.928 264 K CB -0.143 32.409 32.500 0.086 0.000 0.713 264 K HN 0.325 nan 8.250 nan 0.000 0.442 265 A N 1.021 123.889 122.820 0.081 0.000 1.877 265 A HA -0.116 4.204 4.320 0.001 0.000 0.216 265 A C 2.349 179.966 177.584 0.054 0.000 1.186 265 A CA 1.943 54.018 52.037 0.062 0.000 0.620 265 A CB -0.921 18.116 19.000 0.062 0.000 0.822 265 A HN 0.500 nan 8.150 nan 0.000 0.443 266 A N -0.276 122.580 122.820 0.061 0.000 1.858 266 A HA -0.076 4.244 4.320 0.001 0.000 0.216 266 A C 2.212 179.803 177.584 0.012 0.000 1.190 266 A CA 1.592 53.644 52.037 0.025 0.000 0.617 266 A CB -0.696 18.300 19.000 -0.007 0.000 0.827 266 A HN 0.471 nan 8.150 nan 0.000 0.443 267 L N -0.532 120.714 121.223 0.039 0.000 2.046 267 L HA -0.207 4.133 4.340 0.001 0.000 0.208 267 L C 2.233 179.131 176.870 0.048 0.000 1.077 267 L CA 1.532 56.398 54.840 0.042 0.000 0.747 267 L CB -0.694 41.421 42.059 0.094 0.000 0.896 267 L HN 0.342 nan 8.230 nan 0.000 0.432 268 D N -0.123 120.309 120.400 0.052 0.000 2.097 268 D HA -0.166 4.475 4.640 0.001 0.000 0.195 268 D C 1.953 178.272 176.300 0.032 0.000 0.989 268 D CA 1.146 55.173 54.000 0.044 0.000 0.827 268 D CB -0.362 40.461 40.800 0.037 0.000 0.966 268 D HN 0.261 nan 8.370 nan 0.000 0.456 269 N N 0.893 119.609 118.700 0.026 0.000 2.084 269 N HA -0.112 4.629 4.740 0.001 0.000 0.190 269 N C 1.780 177.300 175.510 0.017 0.000 1.030 269 N CA 1.447 54.508 53.050 0.017 0.000 0.849 269 N CB -0.568 37.929 38.487 0.018 0.000 1.012 269 N HN 0.133 nan 8.380 nan 0.000 0.423 270 A N 0.475 123.304 122.820 0.015 0.000 1.908 270 A HA -0.035 4.286 4.320 0.001 0.000 0.218 270 A C 2.385 180.002 177.584 0.054 0.000 1.181 270 A CA 2.032 54.078 52.037 0.014 0.000 0.627 270 A CB -1.275 17.710 19.000 -0.024 0.000 0.818 270 A HN 0.375 nan 8.150 nan 0.000 0.445 271 G N -0.586 108.265 108.800 0.085 0.000 2.418 271 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 271 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 271 G C 1.669 176.598 174.900 0.048 0.000 1.158 271 G CA 1.053 46.271 45.100 0.197 0.000 0.771 271 G HN 0.374 nan 8.290 nan 0.000 0.545 272 K N 0.303 120.696 120.400 -0.010 0.000 2.057 272 K HA 0.080 4.400 4.320 0.001 0.000 0.206 272 K C 2.488 179.050 176.600 -0.063 0.000 1.050 272 K CA 0.577 56.820 56.287 -0.072 0.000 0.935 272 K CB -0.441 32.033 32.500 -0.044 0.000 0.715 272 K HN 0.403 nan 8.250 nan 0.000 0.439 273 I N 0.612 121.174 120.570 -0.014 0.000 2.179 273 I HA -0.294 3.876 4.170 0.001 0.000 0.242 273 I C 2.475 178.602 176.117 0.017 0.000 1.088 273 I CA 1.266 62.566 61.300 0.000 0.000 1.357 273 I CB -0.197 37.814 38.000 0.018 0.000 1.051 273 I HN 0.119 nan 8.210 nan 0.000 0.409 274 M N 0.104 119.740 119.600 0.061 0.000 2.099 274 M HA -0.157 4.323 4.480 0.001 0.000 0.262 274 M C 2.602 178.919 176.300 0.028 0.000 1.067 274 M CA 2.114 57.489 55.300 0.125 0.000 1.124 274 M CB -0.424 32.309 32.600 0.221 0.000 1.353 274 M HN 0.334 nan 8.290 nan 0.000 0.410 275 S N 0.403 115.958 115.700 -0.242 0.000 2.402 275 S HA -0.034 4.436 4.470 0.001 0.000 0.229 275 S C 1.724 176.156 174.600 -0.279 0.000 1.021 275 S CA 0.868 58.724 58.200 -0.572 0.000 0.974 275 S CB -0.627 61.844 63.200 -1.214 0.000 0.800 275 S HN 0.472 nan 8.310 nan 0.000 0.484 276 L N 1.145 122.258 121.223 -0.183 0.000 2.354 276 L HA 0.165 4.505 4.340 0.001 0.000 0.212 276 L C 2.581 179.410 176.870 -0.067 0.000 1.091 276 L CA 1.280 56.049 54.840 -0.118 0.000 0.828 276 L CB -0.221 41.778 42.059 -0.100 0.000 0.973 276 L HN 0.653 nan 8.230 nan 0.000 0.461 277 T N -5.414 109.116 114.554 -0.040 0.000 2.993 277 T HA 0.179 4.530 4.350 0.001 0.000 0.260 277 T C 0.670 175.375 174.700 0.008 0.000 0.939 277 T CA -0.391 61.698 62.100 -0.018 0.000 0.886 277 T CB 0.553 69.412 68.868 -0.015 0.000 1.209 277 T HN -0.221 nan 8.240 nan 0.000 0.518 278 K N 3.089 123.519 120.400 0.049 0.000 2.107 278 K HA 0.645 4.965 4.320 0.001 0.000 0.251 278 K C 0.307 176.969 176.600 0.102 0.000 1.012 278 K CA -0.075 56.276 56.287 0.106 0.000 0.920 278 K CB 1.140 33.796 32.500 0.260 0.000 1.033 278 K HN 0.520 nan 8.250 nan 0.000 0.478 279 T N -2.650 111.959 114.554 0.092 0.000 2.916 279 T HA 0.596 4.947 4.350 0.001 0.000 0.292 279 T C 1.012 175.761 174.700 0.081 0.000 1.064 279 T CA -0.449 61.679 62.100 0.047 0.000 1.011 279 T CB 1.681 70.530 68.868 -0.031 0.000 1.152 279 T HN 0.325 nan 8.240 nan 0.000 0.510 280 A N 1.186 124.017 122.820 0.018 0.000 1.915 280 A HA -0.022 4.298 4.320 0.001 0.000 0.220 280 A C -0.326 177.217 177.584 -0.069 0.000 1.198 280 A CA 2.058 54.088 52.037 -0.012 0.000 0.647 280 A CB -2.244 16.656 19.000 -0.167 0.000 0.825 280 A HN 0.752 nan 8.150 nan 0.000 0.456 281 P HA -0.163 nan 4.420 nan 0.000 0.217 281 P C 0.572 177.764 177.300 -0.180 0.000 1.151 281 P CA 1.568 64.585 63.100 -0.137 0.000 0.849 281 P CB -0.185 31.453 31.700 -0.102 0.000 0.787 282 D N -2.342 117.902 120.400 -0.260 0.000 2.263 282 D HA -0.154 4.487 4.640 0.001 0.000 0.208 282 D C 1.305 177.112 176.300 -0.822 0.000 0.971 282 D CA 1.372 55.046 54.000 -0.543 0.000 0.867 282 D CB -0.296 40.081 40.800 -0.705 0.000 0.929 282 D HN 0.392 nan 8.370 nan 0.000 0.492 283 Y N -0.703 119.542 120.300 -0.091 0.000 2.526 283 Y HA 0.253 4.804 4.550 0.001 0.000 0.265 283 Y C 2.207 178.044 175.900 -0.105 0.000 1.092 283 Y CA -0.210 57.835 58.100 -0.091 0.000 1.277 283 Y CB 0.107 38.515 38.460 -0.087 0.000 1.228 283 Y HN -0.175 nan 8.280 nan 0.000 0.507 284 L N -0.429 120.743 121.223 -0.086 0.000 2.095 284 L HA -0.014 4.326 4.340 0.001 0.000 0.204 284 L C 0.361 177.200 176.870 -0.052 0.000 1.080 284 L CA 0.422 55.111 54.840 -0.250 0.000 0.759 284 L CB -0.185 41.381 42.059 -0.823 0.000 0.914 284 L HN -0.113 nan 8.230 nan 0.000 0.439 285 V N 1.621 121.524 119.914 -0.019 0.000 2.397 285 V HA 0.155 4.275 4.120 0.001 0.000 0.262 285 V C 0.975 177.103 176.094 0.056 0.000 1.047 285 V CA -0.433 61.924 62.300 0.095 0.000 1.003 285 V CB -0.023 31.830 31.823 0.049 0.000 1.037 285 V HN 0.265 nan 8.190 nan 0.000 0.480 286 G N 3.704 112.571 108.800 0.111 0.000 2.484 286 G HA2 0.084 4.045 3.960 0.001 0.000 0.235 286 G HA3 0.084 4.045 3.960 0.001 0.000 0.235 286 G C 0.493 175.419 174.900 0.042 0.000 1.282 286 G CA -0.219 44.927 45.100 0.076 0.000 0.857 286 G HN 0.780 nan 8.290 nan 0.000 0.571 287 Q N 0.301 120.113 119.800 0.020 0.000 2.389 287 Q HA -0.008 4.332 4.340 0.001 0.000 0.204 287 Q C 0.927 176.942 176.000 0.024 0.000 0.944 287 Q CA 0.663 56.470 55.803 0.007 0.000 0.908 287 Q CB 0.196 28.928 28.738 -0.009 0.000 1.002 287 Q HN 0.670 nan 8.270 nan 0.000 0.493 288 Q N 0.629 120.453 119.800 0.039 0.000 2.222 288 Q HA 0.303 4.643 4.340 0.001 0.000 0.252 288 Q C -2.341 173.695 176.000 0.059 0.000 0.926 288 Q CA -2.240 53.589 55.803 0.044 0.000 0.899 288 Q CB 1.018 29.782 28.738 0.043 0.000 1.250 288 Q HN -0.057 nan 8.270 nan 0.000 0.441 289 P HA -0.027 nan 4.420 nan 0.000 0.267 289 P C -0.996 176.355 177.300 0.086 0.000 1.200 289 P CA 0.134 63.280 63.100 0.076 0.000 0.772 289 P CB 0.517 32.254 31.700 0.061 0.000 0.855 290 V N 1.447 121.436 119.914 0.125 0.000 2.250 290 V HA 0.212 4.332 4.120 0.001 0.000 0.268 290 V C 1.087 177.246 176.094 0.107 0.000 1.043 290 V CA -0.286 62.082 62.300 0.113 0.000 0.814 290 V CB 0.337 32.267 31.823 0.178 0.000 1.072 290 V HN 0.435 nan 8.190 nan 0.000 0.451 291 E N 1.391 121.624 120.200 0.056 0.000 2.107 291 E HA -0.091 4.260 4.350 0.001 0.000 0.191 291 E C 0.510 177.105 176.600 -0.008 0.000 0.982 291 E CA 1.051 57.480 56.400 0.048 0.000 0.809 291 E CB 0.260 29.979 29.700 0.031 0.000 0.756 291 E HN 0.665 nan 8.360 nan 0.000 0.459 292 D N -0.035 120.323 120.400 -0.071 0.000 2.432 292 D HA 0.085 4.726 4.640 0.001 0.000 0.265 292 D C -0.036 176.092 176.300 -0.286 0.000 1.160 292 D CA -0.356 53.551 54.000 -0.154 0.000 0.911 292 D CB 0.723 41.448 40.800 -0.124 0.000 1.052 292 D HN -0.063 nan 8.370 nan 0.000 0.508 293 I N 2.185 122.468 120.570 -0.477 0.000 3.001 293 I HA -0.131 4.039 4.170 0.001 0.000 0.268 293 I C 1.965 177.498 176.117 -0.973 0.000 1.267 293 I CA 0.955 61.799 61.300 -0.760 0.000 1.472 293 I CB -0.169 37.001 38.000 -1.383 0.000 1.089 293 I HN 0.330 nan 8.210 nan 0.000 0.468 294 S N -0.425 114.748 115.700 -0.879 0.000 2.419 294 S HA -0.179 4.291 4.470 0.001 0.000 0.235 294 S C 2.015 176.371 174.600 -0.408 0.000 1.019 294 S CA 1.275 59.006 58.200 -0.783 0.000 0.982 294 S CB -1.108 61.841 63.200 -0.418 0.000 0.789 294 S HN 0.619 nan 8.310 nan 0.000 0.490 295 S N 1.247 116.756 115.700 -0.318 0.000 2.501 295 S HA 0.103 4.574 4.470 0.001 0.000 0.220 295 S C 0.729 175.212 174.600 -0.195 0.000 0.997 295 S CA -0.289 57.788 58.200 -0.205 0.000 0.919 295 S CB -0.777 62.321 63.200 -0.169 0.000 0.778 295 S HN 0.553 nan 8.310 nan 0.000 0.523 296 N N 2.283 120.847 118.700 -0.226 0.000 2.440 296 N HA 0.060 4.800 4.740 0.001 0.000 0.265 296 N C 0.988 176.433 175.510 -0.107 0.000 1.239 296 N CA 0.046 53.000 53.050 -0.160 0.000 0.909 296 N CB 0.448 38.849 38.487 -0.144 0.000 1.066 296 N HN 0.369 nan 8.380 nan 0.000 0.474 297 R N 3.526 123.932 120.500 -0.157 0.000 2.103 297 R HA -0.147 4.194 4.340 0.001 0.000 0.242 297 R C 1.883 178.174 176.300 -0.014 0.000 1.142 297 R CA 1.441 57.475 56.100 -0.110 0.000 0.960 297 R CB -0.121 30.034 30.300 -0.242 0.000 0.858 297 R HN 0.657 nan 8.270 nan 0.000 0.439 298 I N -0.484 119.939 120.570 -0.244 0.000 2.179 298 I HA -0.339 3.832 4.170 0.001 0.000 0.242 298 I C 2.351 178.196 176.117 -0.453 0.000 1.088 298 I CA 1.465 62.430 61.300 -0.558 0.000 1.357 298 I CB -0.462 36.811 38.000 -1.212 0.000 1.051 298 I HN 0.155 nan 8.210 nan 0.000 0.409 299 Y N 2.075 122.132 120.300 -0.405 0.000 2.081 299 Y HA -0.344 4.206 4.550 0.001 0.000 0.280 299 Y C 2.580 178.413 175.900 -0.112 0.000 1.163 299 Y CA 1.882 59.867 58.100 -0.193 0.000 1.135 299 Y CB -0.138 38.182 38.460 -0.234 0.000 0.970 299 Y HN -0.016 nan 8.280 nan 0.000 0.498 300 K N 0.113 120.630 120.400 0.196 0.000 2.032 300 K HA -0.200 4.120 4.320 0.001 0.000 0.209 300 K C 2.032 178.657 176.600 0.043 0.000 1.048 300 K CA 2.107 58.499 56.287 0.176 0.000 0.927 300 K CB -0.385 32.280 32.500 0.276 0.000 0.712 300 K HN 0.394 nan 8.250 nan 0.000 0.441 301 I N 0.885 121.456 120.570 0.002 0.000 2.127 301 I HA -0.315 3.855 4.170 0.001 0.000 0.241 301 I C 2.141 178.203 176.117 -0.091 0.000 1.075 301 I CA 0.937 62.152 61.300 -0.142 0.000 1.334 301 I CB -0.295 37.584 38.000 -0.201 0.000 1.040 301 I HN 0.091 nan 8.210 nan 0.000 0.405 302 L N 0.617 121.778 121.223 -0.103 0.000 2.012 302 L HA -0.256 4.084 4.340 0.001 0.000 0.210 302 L C 2.510 179.428 176.870 0.079 0.000 1.073 302 L CA 1.823 56.684 54.840 0.035 0.000 0.748 302 L CB -1.148 40.897 42.059 -0.023 0.000 0.891 302 L HN 0.307 nan 8.230 nan 0.000 0.431 303 E N -0.492 119.663 120.200 -0.076 0.000 2.058 303 E HA -0.226 4.124 4.350 0.001 0.000 0.194 303 E C 2.364 178.943 176.600 -0.035 0.000 0.997 303 E CA 1.129 57.478 56.400 -0.084 0.000 0.801 303 E CB -0.139 29.487 29.700 -0.124 0.000 0.746 303 E HN 0.428 nan 8.360 nan 0.000 0.450 304 L N 0.501 121.703 121.223 -0.035 0.000 2.081 304 L HA -0.227 4.113 4.340 0.001 0.000 0.212 304 L C 1.460 178.300 176.870 -0.050 0.000 1.080 304 L CA 1.469 56.280 54.840 -0.050 0.000 0.754 304 L CB -0.415 41.589 42.059 -0.092 0.000 0.893 304 L HN 0.177 nan 8.230 nan 0.000 0.433 305 N N -0.596 118.096 118.700 -0.014 0.000 2.314 305 N HA 0.149 4.889 4.740 0.001 0.000 0.200 305 N C 0.987 176.386 175.510 -0.186 0.000 1.135 305 N CA 0.684 53.716 53.050 -0.030 0.000 0.835 305 N CB 0.858 39.413 38.487 0.113 0.000 0.989 305 N HN 0.345 nan 8.380 nan 0.000 0.478 306 G N -0.565 108.135 108.800 -0.166 0.000 2.175 306 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 306 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 306 G C -0.407 174.301 174.900 -0.320 0.000 0.982 306 G CA -0.383 44.564 45.100 -0.255 0.000 0.641 306 G HN 0.345 nan 8.290 nan 0.000 0.527 307 Y N 1.079 121.396 120.300 0.029 0.000 2.304 307 Y HA 0.461 5.012 4.550 0.001 0.000 0.328 307 Y C 0.691 176.628 175.900 0.061 0.000 1.123 307 Y CA -0.590 57.562 58.100 0.086 0.000 1.218 307 Y CB 0.968 39.555 38.460 0.210 0.000 1.207 307 Y HN 0.083 nan 8.280 nan 0.000 0.495 308 D N 5.146 125.698 120.400 0.253 0.000 2.346 308 D HA 0.057 4.698 4.640 0.001 0.000 0.260 308 D C -1.880 174.583 176.300 0.271 0.000 1.252 308 D CA -1.878 52.239 54.000 0.196 0.000 0.895 308 D CB 1.357 42.273 40.800 0.194 0.000 1.097 308 D HN 0.290 nan 8.370 nan 0.000 0.489 309 P HA -0.173 nan 4.420 nan 0.000 0.218 309 P C 1.245 178.833 177.300 0.479 0.000 1.148 309 P CA 1.099 64.271 63.100 0.120 0.000 0.822 309 P CB 0.209 31.534 31.700 -0.625 0.000 0.784 310 Q N -1.628 118.477 119.800 0.507 0.000 2.083 310 Q HA -0.213 4.128 4.340 0.001 0.000 0.198 310 Q C 2.103 178.213 176.000 0.183 0.000 0.969 310 Q CA 1.180 57.160 55.803 0.296 0.000 0.838 310 Q CB -0.600 28.249 28.738 0.184 0.000 0.900 310 Q HN 0.169 nan 8.270 nan 0.000 0.436 311 Y N 0.365 120.750 120.300 0.142 0.000 2.163 311 Y HA -0.108 4.443 4.550 0.000 0.000 0.288 311 Y C 2.110 178.107 175.900 0.162 0.000 1.136 311 Y CA 1.570 59.739 58.100 0.116 0.000 1.147 311 Y CB -0.537 37.991 38.460 0.113 0.000 0.987 311 Y HN 0.231 nan 8.280 nan 0.000 0.509 312 A N 0.541 123.565 122.820 0.341 0.000 1.908 312 A HA -0.154 4.167 4.320 0.001 0.000 0.218 312 A C 2.419 180.257 177.584 0.424 0.000 1.181 312 A CA 2.032 54.334 52.037 0.443 0.000 0.627 312 A CB -1.543 17.812 19.000 0.592 0.000 0.818 312 A HN 0.596 nan 8.150 nan 0.000 0.445 313 A N -0.603 122.392 122.820 0.291 0.000 1.972 313 A HA -0.073 4.248 4.320 0.001 0.000 0.219 313 A C 2.403 179.947 177.584 -0.067 0.000 1.169 313 A CA 2.063 54.060 52.037 -0.065 0.000 0.635 313 A CB -0.774 18.018 19.000 -0.346 0.000 0.810 313 A HN 0.461 nan 8.150 nan 0.000 0.446 314 S N -0.562 115.102 115.700 -0.060 0.000 2.402 314 S HA -0.095 4.375 4.470 0.001 0.000 0.229 314 S C 1.863 176.470 174.600 0.012 0.000 1.021 314 S CA 1.257 59.422 58.200 -0.059 0.000 0.974 314 S CB -0.350 62.781 63.200 -0.114 0.000 0.800 314 S HN 0.361 nan 8.310 nan 0.000 0.484 315 V N 1.073 120.914 119.914 -0.122 0.000 2.261 315 V HA -0.152 3.968 4.120 0.001 0.000 0.246 315 V C 1.895 178.009 176.094 0.033 0.000 1.047 315 V CA 1.721 63.840 62.300 -0.302 0.000 1.015 315 V CB -0.795 30.732 31.823 -0.493 0.000 0.642 315 V HN 0.403 nan 8.190 nan 0.000 0.446 316 F N -0.679 119.328 119.950 0.095 0.000 2.126 316 F HA -0.204 4.323 4.527 0.001 0.000 0.299 316 F C 2.147 178.268 175.800 0.535 0.000 1.096 316 F CA 1.834 60.001 58.000 0.278 0.000 1.255 316 F CB -0.564 38.460 39.000 0.040 0.000 0.997 316 F HN 0.094 nan 8.300 nan 0.000 0.479 317 L N 0.357 121.828 121.223 0.414 0.000 1.976 317 L HA -0.084 4.257 4.340 0.001 0.000 0.209 317 L C 2.553 179.592 176.870 0.282 0.000 1.071 317 L CA 2.310 57.379 54.840 0.382 0.000 0.746 317 L CB -1.533 40.606 42.059 0.135 0.000 0.890 317 L HN 0.133 nan 8.230 nan 0.000 0.432 318 G N -1.627 107.285 108.800 0.187 0.000 2.450 318 G HA2 -0.373 3.587 3.960 0.001 0.000 0.220 318 G HA3 -0.373 3.587 3.960 0.001 0.000 0.220 318 G C 1.375 176.250 174.900 -0.042 0.000 1.130 318 G CA 0.775 45.764 45.100 -0.184 0.000 0.760 318 G HN 0.666 nan 8.290 nan 0.000 0.557 319 W N 1.767 123.174 121.300 0.178 0.000 2.355 319 W HA 0.096 4.756 4.660 0.001 0.000 0.309 319 W C 2.558 179.175 176.519 0.164 0.000 1.206 319 W CA 2.076 59.550 57.345 0.214 0.000 1.284 319 W CB -0.276 29.284 29.460 0.167 0.000 1.145 319 W HN 0.203 nan 8.180 nan 0.000 0.502 320 A N -0.217 122.602 122.820 -0.001 0.000 2.015 320 A HA -0.149 4.171 4.320 0.001 0.000 0.219 320 A C 1.860 179.280 177.584 -0.275 0.000 1.163 320 A CA 2.195 54.000 52.037 -0.386 0.000 0.646 320 A CB -1.494 17.481 19.000 -0.041 0.000 0.806 320 A HN 0.423 nan 8.150 nan 0.000 0.448 321 T N -3.238 111.228 114.554 -0.147 0.000 3.163 321 T HA 0.249 4.599 4.350 0.001 0.000 0.252 321 T C 0.329 174.927 174.700 -0.171 0.000 1.056 321 T CA 0.202 62.214 62.100 -0.148 0.000 0.947 321 T CB -0.566 68.234 68.868 -0.113 0.000 1.016 321 T HN 0.488 nan 8.240 nan 0.000 0.554 322 K N 0.877 121.164 120.400 -0.189 0.000 3.156 322 K HA -0.230 4.090 4.320 0.001 0.000 0.266 322 K C 0.902 177.409 176.600 -0.155 0.000 0.966 322 K CA 0.753 56.963 56.287 -0.129 0.000 0.719 322 K CB -1.089 31.353 32.500 -0.096 0.000 1.333 322 K HN 0.478 nan 8.250 nan 0.000 0.468 323 K N 0.290 120.486 120.400 -0.340 0.000 2.262 323 K HA 0.039 4.359 4.320 0.001 0.000 0.200 323 K C 0.524 176.861 176.600 -0.439 0.000 1.049 323 K CA 0.608 56.587 56.287 -0.514 0.000 0.979 323 K CB 0.242 32.203 32.500 -0.898 0.000 0.773 323 K HN 0.270 nan 8.250 nan 0.000 0.474 324 F N 1.208 121.224 119.950 0.109 0.000 2.898 324 F HA 0.241 4.768 4.527 0.001 0.000 0.290 324 F C 1.331 177.223 175.800 0.153 0.000 1.195 324 F CA -0.292 57.761 58.000 0.088 0.000 1.387 324 F CB 0.198 39.297 39.000 0.166 0.000 0.976 324 F HN 0.185 nan 8.300 nan 0.000 0.510 325 G N 1.529 110.476 108.800 0.245 0.000 2.672 325 G HA2 -0.420 3.541 3.960 0.001 0.000 0.324 325 G HA3 -0.420 3.541 3.960 0.001 0.000 0.324 325 G C 1.320 176.322 174.900 0.170 0.000 1.286 325 G CA 0.697 45.910 45.100 0.188 0.000 1.004 325 G HN 0.408 nan 8.290 nan 0.000 0.548 326 K N 0.672 121.158 120.400 0.142 0.000 2.209 326 K HA -0.035 4.285 4.320 0.001 0.000 0.204 326 K C 1.504 178.179 176.600 0.124 0.000 1.048 326 K CA 0.831 57.183 56.287 0.108 0.000 0.940 326 K CB -0.074 32.470 32.500 0.073 0.000 0.729 326 K HN 0.270 nan 8.250 nan 0.000 0.451 327 R N 2.102 122.683 120.500 0.134 0.000 3.641 327 R HA -0.007 4.333 4.340 0.001 0.000 0.189 327 R C 0.378 176.909 176.300 0.386 0.000 1.706 327 R CA 0.122 56.274 56.100 0.087 0.000 1.311 327 R CB -0.378 29.736 30.300 -0.309 0.000 1.330 327 R HN 0.182 nan 8.270 nan 0.000 0.727 328 N N -0.046 118.855 118.700 0.335 0.000 2.236 328 N HA -0.010 4.730 4.740 0.001 0.000 0.196 328 N C -0.789 175.059 175.510 0.563 0.000 1.114 328 N CA 0.281 53.561 53.050 0.384 0.000 0.859 328 N CB 0.858 39.473 38.487 0.213 0.000 0.982 328 N HN 0.059 nan 8.380 nan 0.000 0.493 329 T N 0.454 115.337 114.554 0.549 0.000 2.841 329 T HA 0.449 4.800 4.350 0.001 0.000 0.283 329 T C -0.399 174.546 174.700 0.409 0.000 1.000 329 T CA -0.486 61.935 62.100 0.535 0.000 0.977 329 T CB 1.681 70.775 68.868 0.377 0.000 0.979 329 T HN -0.036 nan 8.240 nan 0.000 0.446 330 I N 2.694 123.329 120.570 0.108 0.000 2.354 330 I HA 0.379 4.550 4.170 0.001 0.000 0.292 330 I C -0.982 175.225 176.117 0.150 0.000 0.989 330 I CA -0.709 60.541 61.300 -0.083 0.000 1.188 330 I CB 1.265 38.758 38.000 -0.845 0.000 1.342 330 I HN 0.589 nan 8.210 nan 0.000 0.457 331 W N 8.796 130.132 121.300 0.059 0.000 2.376 331 W HA 0.484 5.144 4.660 0.001 0.000 0.312 331 W C -1.664 174.920 176.519 0.108 0.000 1.060 331 W CA -1.346 56.050 57.345 0.085 0.000 1.221 331 W CB 0.819 30.346 29.460 0.112 0.000 1.281 331 W HN 0.220 nan 8.180 nan 0.000 0.456 332 L N 8.613 130.071 121.223 0.392 0.000 2.264 332 L HA 0.312 4.652 4.340 0.001 0.000 0.287 332 L C -0.569 176.402 176.870 0.168 0.000 1.039 332 L CA -0.712 54.220 54.840 0.153 0.000 0.829 332 L CB 0.218 42.323 42.059 0.077 0.000 1.211 332 L HN 0.269 nan 8.230 nan 0.000 0.427 333 F N 2.737 122.522 119.950 -0.275 0.000 2.492 333 F HA 0.878 5.405 4.527 0.001 0.000 0.327 333 F C 0.342 176.064 175.800 -0.130 0.000 1.079 333 F CA -0.326 57.498 58.000 -0.294 0.000 0.967 333 F CB 2.023 40.522 39.000 -0.835 0.000 1.169 333 F HN 0.432 nan 8.300 nan 0.000 0.472 334 G N 4.449 112.547 108.800 -1.170 0.000 2.350 334 G HA2 0.272 4.232 3.960 0.001 0.000 0.305 334 G HA3 0.272 4.232 3.960 0.001 0.000 0.305 334 G C -3.417 171.145 174.900 -0.564 0.000 1.479 334 G CA -1.027 43.576 45.100 -0.827 0.000 0.949 334 G HN 0.490 nan 8.290 nan 0.000 0.651 335 P HA 0.441 nan 4.420 nan 0.000 0.271 335 P C 0.525 177.740 177.300 -0.141 0.000 1.244 335 P CA 0.457 63.432 63.100 -0.207 0.000 0.793 335 P CB 0.634 32.248 31.700 -0.143 0.000 0.984 336 A N 0.512 123.283 122.820 -0.082 0.000 2.466 336 A HA 0.308 4.629 4.320 0.001 0.000 0.238 336 A C 0.796 178.348 177.584 -0.054 0.000 1.074 336 A CA 0.957 52.965 52.037 -0.049 0.000 0.774 336 A CB -1.384 17.604 19.000 -0.020 0.000 1.015 336 A HN 0.707 nan 8.150 nan 0.000 0.498 337 T N 0.026 114.555 114.554 -0.041 0.000 4.595 337 T HA -0.201 4.150 4.350 0.001 0.000 0.311 337 T C 0.785 175.428 174.700 -0.095 0.000 1.052 337 T CA 1.772 63.843 62.100 -0.048 0.000 2.205 337 T CB -2.674 66.175 68.868 -0.032 0.000 1.872 337 T HN 1.678 nan 8.240 nan 0.000 0.961 338 T N -1.822 112.666 114.554 -0.110 0.000 3.086 338 T HA 0.485 4.836 4.350 0.001 0.000 0.250 338 T C 1.856 176.447 174.700 -0.181 0.000 1.074 338 T CA 0.656 62.665 62.100 -0.152 0.000 0.988 338 T CB 0.576 69.360 68.868 -0.141 0.000 0.988 338 T HN 1.762 nan 8.240 nan 0.000 0.530 339 G N 1.717 110.433 108.800 -0.140 0.000 2.144 339 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 339 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 339 G C 0.779 175.617 174.900 -0.104 0.000 0.988 339 G CA 0.293 45.313 45.100 -0.133 0.000 0.659 339 G HN 0.523 nan 8.290 nan 0.000 0.522 340 K N -0.378 119.981 120.400 -0.068 0.000 2.002 340 K HA -0.047 4.274 4.320 0.001 0.000 0.209 340 K C 2.528 179.123 176.600 -0.009 0.000 1.048 340 K CA 1.851 58.120 56.287 -0.030 0.000 0.930 340 K CB -0.369 32.145 32.500 0.023 0.000 0.714 340 K HN 0.287 nan 8.250 nan 0.000 0.438 341 T N 1.339 115.926 114.554 0.056 0.000 2.821 341 T HA -0.112 4.238 4.350 0.001 0.000 0.267 341 T C 1.681 176.339 174.700 -0.071 0.000 1.046 341 T CA 1.098 63.264 62.100 0.110 0.000 1.139 341 T CB -0.299 68.704 68.868 0.225 0.000 0.871 341 T HN 0.204 nan 8.240 nan 0.000 0.454 342 N N 1.259 119.922 118.700 -0.062 0.000 2.069 342 N HA -0.042 4.699 4.740 0.001 0.000 0.191 342 N C 1.700 177.107 175.510 -0.172 0.000 1.031 342 N CA 1.317 54.313 53.050 -0.089 0.000 0.852 342 N CB -0.360 38.113 38.487 -0.024 0.000 1.018 342 N HN 0.406 nan 8.380 nan 0.000 0.423 343 I N 0.317 120.772 120.570 -0.193 0.000 2.162 343 I HA -0.158 4.012 4.170 0.001 0.000 0.238 343 I C 2.345 178.277 176.117 -0.308 0.000 1.076 343 I CA 0.962 62.111 61.300 -0.252 0.000 1.353 343 I CB -0.428 37.401 38.000 -0.285 0.000 1.063 343 I HN 0.099 nan 8.210 nan 0.000 0.408 344 A N 0.452 123.043 122.820 -0.381 0.000 1.892 344 A HA -0.308 4.013 4.320 0.001 0.000 0.218 344 A C 2.307 179.288 177.584 -1.005 0.000 1.188 344 A CA 2.274 53.916 52.037 -0.658 0.000 0.631 344 A CB -0.803 17.704 19.000 -0.823 0.000 0.822 344 A HN 0.545 nan 8.150 nan 0.000 0.447 345 E N -0.244 119.295 120.200 -1.101 0.000 2.106 345 E HA -0.082 4.268 4.350 0.001 0.000 0.192 345 E C 2.074 178.293 176.600 -0.635 0.000 0.984 345 E CA 0.977 56.754 56.400 -1.039 0.000 0.806 345 E CB -0.266 29.036 29.700 -0.663 0.000 0.750 345 E HN 0.532 nan 8.360 nan 0.000 0.458 346 A N 1.242 123.816 122.820 -0.410 0.000 1.902 346 A HA -0.144 4.176 4.320 0.001 0.000 0.217 346 A C 2.165 179.668 177.584 -0.135 0.000 1.181 346 A CA 1.292 53.191 52.037 -0.229 0.000 0.623 346 A CB -0.586 18.318 19.000 -0.160 0.000 0.818 346 A HN 0.336 nan 8.150 nan 0.000 0.443 347 I N -0.220 120.268 120.570 -0.135 0.000 2.142 347 I HA -0.292 3.879 4.170 0.001 0.000 0.240 347 I C 2.978 179.081 176.117 -0.024 0.000 1.078 347 I CA 1.178 62.478 61.300 -0.001 0.000 1.343 347 I CB -0.439 37.640 38.000 0.131 0.000 1.046 347 I HN 0.358 nan 8.210 nan 0.000 0.405 348 A N -0.047 122.678 122.820 -0.158 0.000 1.978 348 A HA -0.244 4.077 4.320 0.001 0.000 0.220 348 A C 1.912 179.433 177.584 -0.105 0.000 1.170 348 A CA 1.755 53.669 52.037 -0.206 0.000 0.636 348 A CB -0.853 17.807 19.000 -0.568 0.000 0.810 348 A HN 0.459 nan 8.150 nan 0.000 0.448 349 H N -1.219 117.694 119.070 -0.261 0.000 2.548 349 H HA 0.125 4.681 4.556 0.001 0.000 0.265 349 H C 1.831 177.141 175.328 -0.030 0.000 0.969 349 H CA 1.244 57.243 56.048 -0.080 0.000 1.155 349 H CB -0.106 29.616 29.762 -0.067 0.000 1.394 349 H HN 0.413 nan 8.280 nan 0.000 0.570 350 T N 0.163 114.761 114.554 0.074 0.000 2.978 350 T HA 0.020 4.370 4.350 0.001 0.000 0.262 350 T C 0.819 175.527 174.700 0.014 0.000 1.063 350 T CA 0.654 62.779 62.100 0.042 0.000 1.140 350 T CB -0.130 68.761 68.868 0.039 0.000 0.886 350 T HN 0.204 nan 8.240 nan 0.000 0.470 351 V N 0.666 120.592 119.914 0.020 0.000 2.732 351 V HA 0.295 4.415 4.120 0.001 0.000 0.297 351 V C -1.817 174.180 176.094 -0.161 0.000 1.060 351 V CA -1.775 60.506 62.300 -0.031 0.000 1.038 351 V CB 0.938 32.793 31.823 0.053 0.000 1.003 351 V HN -0.022 nan 8.190 nan 0.000 0.481 352 P HA 0.034 nan 4.420 nan 0.000 0.218 352 P C -0.256 176.559 177.300 -0.809 0.000 1.148 352 P CA 1.396 64.100 63.100 -0.660 0.000 0.822 352 P CB -0.010 31.188 31.700 -0.837 0.000 0.784 353 F N -1.330 118.551 119.950 -0.114 0.000 2.562 353 F HA 0.412 4.940 4.527 0.001 0.000 0.319 353 F C -0.269 175.561 175.800 0.051 0.000 1.154 353 F CA -1.181 56.775 58.000 -0.073 0.000 0.931 353 F CB 1.452 40.396 39.000 -0.094 0.000 1.198 353 F HN -0.170 nan 8.300 nan 0.000 0.444 354 Y N 0.735 121.127 120.300 0.152 0.000 2.581 354 Y HA 0.975 5.525 4.550 0.001 0.000 0.345 354 Y C -0.765 175.241 175.900 0.177 0.000 1.036 354 Y CA -1.925 56.275 58.100 0.168 0.000 1.042 354 Y CB 1.809 40.378 38.460 0.182 0.000 1.289 354 Y HN 0.676 nan 8.280 nan 0.000 0.471 355 G N 0.430 109.443 108.800 0.356 0.000 2.563 355 G HA2 0.556 4.517 3.960 0.001 0.000 0.302 355 G HA3 0.556 4.517 3.960 0.001 0.000 0.302 355 G C -1.934 173.198 174.900 0.386 0.000 1.301 355 G CA -0.949 44.272 45.100 0.200 0.000 0.965 355 G HN 0.910 nan 8.290 nan 0.000 0.480 356 C N 0.813 120.265 119.300 0.253 0.000 2.379 356 C HA 0.555 5.015 4.460 0.001 0.000 0.323 356 C C 0.635 175.634 174.990 0.015 0.000 1.262 356 C CA -0.574 58.566 59.018 0.204 0.000 1.581 356 C CB 0.887 28.717 27.740 0.151 0.000 2.221 356 C HN 0.583 nan 8.230 nan 0.000 0.497 357 V N 4.534 124.426 119.914 -0.037 0.000 2.540 357 V HA 0.068 4.189 4.120 0.001 0.000 0.297 357 V C 0.478 176.286 176.094 -0.478 0.000 1.024 357 V CA 0.576 62.664 62.300 -0.352 0.000 1.105 357 V CB 0.118 31.625 31.823 -0.527 0.000 0.938 357 V HN 0.815 nan 8.190 nan 0.000 0.482 358 N N 4.083 122.421 118.700 -0.604 0.000 2.621 358 N HA 0.214 4.954 4.740 0.001 0.000 0.237 358 N C 0.275 175.462 175.510 -0.538 0.000 0.997 358 N CA -0.384 52.411 53.050 -0.425 0.000 0.918 358 N CB 0.783 39.109 38.487 -0.269 0.000 1.122 358 N HN 0.726 nan 8.380 nan 0.000 0.510 359 W N 1.002 122.184 121.300 -0.196 0.000 2.584 359 W HA -0.064 4.596 4.660 0.001 0.000 0.264 359 W C 2.251 178.691 176.519 -0.131 0.000 1.264 359 W CA 0.565 57.794 57.345 -0.193 0.000 1.306 359 W CB 0.196 29.576 29.460 -0.132 0.000 1.110 359 W HN 0.499 nan 8.180 nan 0.000 0.606 360 T N -2.180 112.421 114.554 0.077 0.000 3.007 360 T HA -0.167 4.183 4.350 0.001 0.000 0.270 360 T C 0.927 175.623 174.700 -0.006 0.000 1.107 360 T CA 0.750 62.874 62.100 0.040 0.000 1.118 360 T CB -0.336 68.542 68.868 0.017 0.000 0.889 360 T HN -0.025 nan 8.240 nan 0.000 0.506 361 N N 1.385 120.047 118.700 -0.064 0.000 2.955 361 N HA 0.265 5.005 4.740 0.001 0.000 0.242 361 N C 1.209 176.651 175.510 -0.113 0.000 1.123 361 N CA 0.627 53.619 53.050 -0.096 0.000 0.949 361 N CB 0.979 39.382 38.487 -0.141 0.000 1.214 361 N HN 0.611 nan 8.380 nan 0.000 0.504 362 E N 2.218 122.395 120.200 -0.038 0.000 2.171 362 E HA -0.231 4.119 4.350 0.001 0.000 0.197 362 E C 1.338 177.904 176.600 -0.056 0.000 0.997 362 E CA 1.675 58.069 56.400 -0.009 0.000 0.810 362 E CB -0.849 28.862 29.700 0.018 0.000 0.738 362 E HN 0.816 nan 8.360 nan 0.000 0.467 363 N N -1.561 117.099 118.700 -0.067 0.000 2.080 363 N HA 0.079 4.820 4.740 0.001 0.000 0.189 363 N C 0.917 176.365 175.510 -0.103 0.000 1.036 363 N CA 1.353 54.364 53.050 -0.065 0.000 0.846 363 N CB 0.031 38.489 38.487 -0.050 0.000 1.015 363 N HN 0.542 nan 8.380 nan 0.000 0.423 364 F N 0.849 120.710 119.950 -0.149 0.000 2.550 364 F HA 0.482 5.009 4.527 0.001 0.000 0.348 364 F C -2.232 173.358 175.800 -0.351 0.000 1.219 364 F CA -1.945 55.942 58.000 -0.188 0.000 1.203 364 F CB 0.707 39.637 39.000 -0.116 0.000 1.436 364 F HN -0.071 nan 8.300 nan 0.000 0.541 365 P HA 0.026 nan 4.420 nan 0.000 0.225 365 P C 0.768 177.370 177.300 -1.163 0.000 1.156 365 P CA 1.349 63.768 63.100 -1.134 0.000 0.787 365 P CB -0.093 30.502 31.700 -1.842 0.000 0.802 366 F N -0.776 118.965 119.950 -0.347 0.000 2.661 366 F HA 0.160 4.687 4.527 0.001 0.000 0.306 366 F C 1.926 177.624 175.800 -0.171 0.000 1.094 366 F CA -0.459 57.383 58.000 -0.264 0.000 1.254 366 F CB -0.771 38.094 39.000 -0.225 0.000 1.040 366 F HN -0.091 nan 8.300 nan 0.000 0.562 367 N N 1.055 119.718 118.700 -0.062 0.000 2.133 367 N HA -0.313 4.427 4.740 0.001 0.000 0.193 367 N C 1.168 176.656 175.510 -0.037 0.000 1.012 367 N CA 2.224 55.246 53.050 -0.047 0.000 0.871 367 N CB -0.635 37.805 38.487 -0.079 0.000 1.011 367 N HN 0.337 nan 8.380 nan 0.000 0.435 368 D N -0.527 119.845 120.400 -0.047 0.000 2.349 368 D HA 0.077 4.717 4.640 0.001 0.000 0.224 368 D C 0.219 176.519 176.300 -0.000 0.000 1.029 368 D CA 0.057 54.036 54.000 -0.036 0.000 0.879 368 D CB -0.145 40.625 40.800 -0.050 0.000 0.906 368 D HN 0.372 nan 8.370 nan 0.000 0.528 369 C N 0.697 120.014 119.300 0.029 0.000 2.589 369 C HA 0.367 4.827 4.460 0.001 0.000 0.307 369 C C 0.313 175.312 174.990 0.015 0.000 1.328 369 C CA -0.733 58.318 59.018 0.054 0.000 1.742 369 C CB -1.158 26.642 27.740 0.099 0.000 2.037 369 C HN 0.015 nan 8.230 nan 0.000 0.592 370 V N 1.634 121.539 119.914 -0.014 0.000 2.567 370 V HA 0.302 4.423 4.120 0.001 0.000 0.289 370 V C 0.100 176.151 176.094 -0.072 0.000 1.049 370 V CA -0.126 62.148 62.300 -0.043 0.000 0.969 370 V CB 0.888 32.679 31.823 -0.052 0.000 0.995 370 V HN 0.471 nan 8.190 nan 0.000 0.471 371 D N 2.193 122.540 120.400 -0.088 0.000 2.697 371 D HA -0.140 4.500 4.640 0.001 0.000 0.235 371 D C 0.080 176.301 176.300 -0.132 0.000 1.167 371 D CA 0.953 54.870 54.000 -0.138 0.000 0.656 371 D CB -0.543 40.125 40.800 -0.220 0.000 1.025 371 D HN 0.460 nan 8.370 nan 0.000 0.419 372 K N -0.454 119.929 120.400 -0.027 0.000 2.281 372 K HA 0.508 4.829 4.320 0.001 0.000 0.242 372 K C 1.437 178.084 176.600 0.079 0.000 0.971 372 K CA -0.821 55.508 56.287 0.070 0.000 0.834 372 K CB 1.076 33.643 32.500 0.112 0.000 1.181 372 K HN -0.035 nan 8.250 nan 0.000 0.435 373 M N 0.051 119.729 119.600 0.131 0.000 2.492 373 M HA 0.107 4.588 4.480 0.001 0.000 0.255 373 M C -0.078 176.252 176.300 0.049 0.000 1.139 373 M CA 0.309 55.654 55.300 0.076 0.000 1.096 373 M CB 0.736 33.395 32.600 0.100 0.000 1.360 373 M HN 0.084 nan 8.290 nan 0.000 0.480 374 V N 0.698 120.703 119.914 0.153 0.000 2.851 374 V HA 0.428 4.548 4.120 0.001 0.000 0.307 374 V C -1.090 175.208 176.094 0.340 0.000 1.129 374 V CA -0.821 61.606 62.300 0.212 0.000 0.932 374 V CB 2.890 34.866 31.823 0.255 0.000 1.024 374 V HN 0.039 nan 8.190 nan 0.000 0.426 375 I N 3.710 124.503 120.570 0.370 0.000 2.362 375 I HA 0.380 4.550 4.170 0.001 0.000 0.289 375 I C -1.277 175.180 176.117 0.568 0.000 0.994 375 I CA -0.347 61.202 61.300 0.417 0.000 1.158 375 I CB 1.619 39.800 38.000 0.301 0.000 1.315 375 I HN 0.713 nan 8.210 nan 0.000 0.451 376 W N 9.309 130.825 121.300 0.360 0.000 2.294 376 W HA 0.307 4.967 4.660 0.001 0.000 0.314 376 W C -1.171 175.590 176.519 0.403 0.000 1.044 376 W CA -1.467 56.086 57.345 0.347 0.000 1.284 376 W CB 1.061 30.671 29.460 0.251 0.000 1.231 376 W HN 0.462 nan 8.180 nan 0.000 0.419 377 W N 8.535 130.059 121.300 0.374 0.000 2.316 377 W HA 0.280 4.940 4.660 0.001 0.000 0.339 377 W C 0.897 177.421 176.519 0.008 0.000 1.002 377 W CA -0.848 56.592 57.345 0.157 0.000 1.465 377 W CB 0.385 30.001 29.460 0.260 0.000 1.300 377 W HN 0.697 nan 8.180 nan 0.000 0.378 378 E N 2.607 122.753 120.200 -0.089 0.000 2.216 378 E HA 0.027 4.377 4.350 0.001 0.000 0.192 378 E C -0.179 176.423 176.600 0.002 0.000 0.973 378 E CA 0.948 57.153 56.400 -0.326 0.000 0.851 378 E CB 0.500 29.558 29.700 -1.071 0.000 0.804 378 E HN 0.543 nan 8.360 nan 0.000 0.477 379 E N -1.400 118.941 120.200 0.235 0.000 2.458 379 E HA 0.532 4.883 4.350 0.001 0.000 0.278 379 E C -0.774 176.182 176.600 0.594 0.000 1.004 379 E CA -0.585 55.980 56.400 0.275 0.000 0.823 379 E CB 1.956 31.745 29.700 0.148 0.000 1.396 379 E HN 0.241 nan 8.360 nan 0.000 0.463 380 G N 1.088 110.100 108.800 0.353 0.000 2.733 380 G HA2 -0.183 3.777 3.960 0.001 0.000 0.686 380 G HA3 -0.183 3.777 3.960 0.001 0.000 0.686 380 G C -1.068 173.794 174.900 -0.064 0.000 1.373 380 G CA -0.705 44.508 45.100 0.188 0.000 0.838 380 G HN 0.296 nan 8.290 nan 0.000 0.588 381 K N 0.607 120.733 120.400 -0.458 0.000 2.118 381 K HA 0.587 4.907 4.320 0.001 0.000 0.254 381 K C 0.719 176.559 176.600 -1.266 0.000 0.961 381 K CA -0.889 55.112 56.287 -0.476 0.000 0.876 381 K CB 1.836 34.163 32.500 -0.287 0.000 1.077 381 K HN 0.608 nan 8.250 nan 0.000 0.440 382 M N 2.365 121.427 119.600 -0.896 0.000 2.219 382 M HA 0.036 4.517 4.480 0.001 0.000 0.353 382 M C -0.214 175.708 176.300 -0.630 0.000 1.304 382 M CA 0.187 54.844 55.300 -1.071 0.000 1.115 382 M CB 0.616 33.043 32.600 -0.289 0.000 1.664 382 M HN 0.703 nan 8.290 nan 0.000 0.459 383 T N 2.336 116.609 114.554 -0.469 0.000 2.907 383 T HA 0.563 4.914 4.350 0.001 0.000 0.284 383 T C 1.036 175.700 174.700 -0.060 0.000 1.004 383 T CA -0.474 61.523 62.100 -0.171 0.000 1.063 383 T CB 1.572 70.415 68.868 -0.042 0.000 0.992 383 T HN 0.756 nan 8.240 nan 0.000 0.483 384 A N 2.489 125.281 122.820 -0.046 0.000 1.986 384 A HA -0.172 4.149 4.320 0.001 0.000 0.220 384 A C 2.223 179.804 177.584 -0.005 0.000 1.171 384 A CA 1.926 53.953 52.037 -0.017 0.000 0.640 384 A CB -0.888 18.124 19.000 0.019 0.000 0.811 384 A HN 1.016 nan 8.150 nan 0.000 0.451 385 K N -0.118 120.290 120.400 0.015 0.000 2.283 385 K HA -0.041 4.280 4.320 0.001 0.000 0.202 385 K C 1.123 177.754 176.600 0.051 0.000 1.048 385 K CA 1.643 57.947 56.287 0.028 0.000 0.948 385 K CB -0.453 32.064 32.500 0.029 0.000 0.742 385 K HN 0.641 nan 8.250 nan 0.000 0.458 386 V N -3.250 116.718 119.914 0.090 0.000 3.477 386 V HA 0.138 4.259 4.120 0.001 0.000 0.297 386 V C 1.717 177.894 176.094 0.137 0.000 1.433 386 V CA -0.399 62.001 62.300 0.166 0.000 1.052 386 V CB 0.296 32.293 31.823 0.289 0.000 0.895 386 V HN -0.003 nan 8.190 nan 0.000 0.438 387 V N 1.149 121.070 119.914 0.013 0.000 2.278 387 V HA -0.240 3.880 4.120 0.001 0.000 0.251 387 V C 2.960 178.988 176.094 -0.111 0.000 1.062 387 V CA 2.761 64.994 62.300 -0.112 0.000 1.038 387 V CB -0.675 30.905 31.823 -0.405 0.000 0.646 387 V HN 0.607 nan 8.190 nan 0.000 0.447 388 E N 0.004 120.148 120.200 -0.093 0.000 2.077 388 E HA -0.155 4.195 4.350 0.001 0.000 0.193 388 E C 2.477 179.038 176.600 -0.066 0.000 0.989 388 E CA 1.603 57.961 56.400 -0.071 0.000 0.800 388 E CB -0.531 29.143 29.700 -0.043 0.000 0.746 388 E HN 0.582 nan 8.360 nan 0.000 0.452 389 S N 0.849 116.518 115.700 -0.052 0.000 2.368 389 S HA -0.104 4.367 4.470 0.001 0.000 0.225 389 S C 2.057 176.498 174.600 -0.264 0.000 1.030 389 S CA 1.020 59.136 58.200 -0.140 0.000 0.999 389 S CB -0.165 62.988 63.200 -0.078 0.000 0.844 389 S HN 0.412 nan 8.310 nan 0.000 0.459 390 A N 1.825 124.568 122.820 -0.128 0.000 1.902 390 A HA -0.152 4.168 4.320 0.001 0.000 0.217 390 A C 2.024 179.564 177.584 -0.074 0.000 1.181 390 A CA 1.547 53.528 52.037 -0.094 0.000 0.623 390 A CB -0.451 18.625 19.000 0.126 0.000 0.818 390 A HN 0.465 nan 8.150 nan 0.000 0.443 391 K N -0.269 120.099 120.400 -0.053 0.000 2.057 391 K HA -0.067 4.254 4.320 0.001 0.000 0.207 391 K C 2.315 178.893 176.600 -0.037 0.000 1.049 391 K CA 1.114 57.384 56.287 -0.027 0.000 0.931 391 K CB -0.345 32.135 32.500 -0.032 0.000 0.714 391 K HN 0.449 nan 8.250 nan 0.000 0.440 392 A N 1.565 124.338 122.820 -0.079 0.000 1.877 392 A HA -0.156 4.165 4.320 0.001 0.000 0.216 392 A C 2.154 179.684 177.584 -0.089 0.000 1.186 392 A CA 1.358 53.346 52.037 -0.081 0.000 0.620 392 A CB -0.590 18.345 19.000 -0.108 0.000 0.822 392 A HN 0.165 nan 8.150 nan 0.000 0.443 393 I N -0.243 120.229 120.570 -0.163 0.000 2.202 393 I HA -0.199 3.971 4.170 0.001 0.000 0.242 393 I C 2.198 178.309 176.117 -0.010 0.000 1.091 393 I CA 0.773 61.984 61.300 -0.149 0.000 1.368 393 I CB -0.280 37.524 38.000 -0.327 0.000 1.058 393 I HN 0.222 nan 8.210 nan 0.000 0.410 394 L N 0.473 121.714 121.223 0.031 0.000 2.131 394 L HA -0.118 4.223 4.340 0.001 0.000 0.210 394 L C 2.326 179.272 176.870 0.128 0.000 1.092 394 L CA 1.902 56.825 54.840 0.138 0.000 0.759 394 L CB -1.619 40.538 42.059 0.162 0.000 0.903 394 L HN 0.339 nan 8.230 nan 0.000 0.435 395 G N -1.632 107.210 108.800 0.069 0.000 3.042 395 G HA2 0.238 4.199 3.960 0.001 0.000 0.212 395 G HA3 0.238 4.199 3.960 0.001 0.000 0.212 395 G C 1.179 176.117 174.900 0.063 0.000 1.166 395 G CA 0.428 45.570 45.100 0.069 0.000 0.767 395 G HN 0.499 nan 8.290 nan 0.000 0.546 396 G N -0.300 108.530 108.800 0.049 0.000 2.221 396 G HA2 -0.227 3.734 3.960 0.001 0.000 0.265 396 G HA3 -0.227 3.734 3.960 0.001 0.000 0.265 396 G C 0.206 175.109 174.900 0.006 0.000 1.041 396 G CA 0.342 45.460 45.100 0.030 0.000 0.807 396 G HN 0.603 nan 8.290 nan 0.000 0.502 397 S N 0.278 115.972 115.700 -0.010 0.000 2.454 397 S HA 0.745 5.215 4.470 0.001 0.000 0.306 397 S C 0.613 175.188 174.600 -0.041 0.000 1.100 397 S CA 0.127 58.316 58.200 -0.019 0.000 1.087 397 S CB 1.468 64.658 63.200 -0.017 0.000 1.019 397 S HN 1.194 nan 8.310 nan 0.000 0.480 398 K N 1.138 121.515 120.400 -0.038 0.000 2.527 398 K HA 0.480 4.801 4.320 0.001 0.000 0.278 398 K C -0.205 176.360 176.600 -0.059 0.000 0.981 398 K CA -0.070 56.187 56.287 -0.049 0.000 1.009 398 K CB 0.174 32.650 32.500 -0.039 0.000 0.895 398 K HN 0.608 nan 8.250 nan 0.000 0.493 399 V N 2.170 122.039 119.914 -0.076 0.000 3.204 399 V HA 0.571 4.691 4.120 0.001 0.000 0.298 399 V C -1.183 174.864 176.094 -0.078 0.000 1.328 399 V CA -0.985 61.266 62.300 -0.082 0.000 1.035 399 V CB 2.321 34.073 31.823 -0.118 0.000 1.095 399 V HN 1.020 nan 8.190 nan 0.000 0.442 400 R N 1.976 122.440 120.500 -0.060 0.000 2.486 400 R HA 0.804 5.145 4.340 0.001 0.000 0.286 400 R C -0.744 175.536 176.300 -0.033 0.000 0.999 400 R CA -0.250 55.824 56.100 -0.044 0.000 0.993 400 R CB 1.843 32.125 30.300 -0.030 0.000 1.084 400 R HN 0.751 nan 8.270 nan 0.000 0.487 409 A N 1.515 124.321 122.820 -0.024 0.000 2.613 409 A HA 0.358 4.678 4.320 0.001 0.000 0.230 409 A C 0.420 177.984 177.584 -0.033 0.000 1.051 409 A CA 0.644 52.663 52.037 -0.031 0.000 0.754 409 A CB -0.142 18.839 19.000 -0.032 0.000 0.979 409 A HN 1.003 nan 8.150 nan 0.000 0.510 410 Q N 0.716 120.491 119.800 -0.041 0.000 2.342 410 Q HA 0.645 4.985 4.340 0.001 0.000 0.267 410 Q C -1.392 174.575 176.000 -0.056 0.000 1.038 410 Q CA -0.617 55.158 55.803 -0.047 0.000 0.832 410 Q CB 1.168 29.880 28.738 -0.044 0.000 1.323 410 Q HN 0.684 nan 8.270 nan 0.000 0.448 411 I N 3.883 124.411 120.570 -0.070 0.000 2.306 411 I HA 0.223 4.393 4.170 0.001 0.000 0.288 411 I C -0.382 175.693 176.117 -0.070 0.000 1.036 411 I CA -0.689 60.566 61.300 -0.076 0.000 1.221 411 I CB 1.066 38.997 38.000 -0.115 0.000 1.385 411 I HN 0.583 nan 8.210 nan 0.000 0.472 412 D N 8.064 128.430 120.400 -0.056 0.000 2.358 412 D HA 0.205 4.845 4.640 0.001 0.000 0.244 412 D C -2.246 174.027 176.300 -0.045 0.000 1.163 412 D CA -1.205 52.766 54.000 -0.049 0.000 0.945 412 D CB 0.600 41.372 40.800 -0.046 0.000 1.152 412 D HN 0.167 nan 8.370 nan 0.000 0.451 413 P HA -0.006 nan 4.420 nan 0.000 0.260 413 P C -0.812 176.467 177.300 -0.035 0.000 1.172 413 P CA 0.692 63.773 63.100 -0.031 0.000 0.760 413 P CB 0.390 32.074 31.700 -0.026 0.000 0.773 414 T N 5.151 119.692 114.554 -0.022 0.000 2.991 414 T HA 0.353 4.703 4.350 0.001 0.000 0.303 414 T C -2.769 171.927 174.700 -0.007 0.000 1.015 414 T CA -1.596 60.490 62.100 -0.023 0.000 1.007 414 T CB 1.507 70.383 68.868 0.013 0.000 1.034 414 T HN 0.043 nan 8.240 nan 0.000 0.446 415 P HA 0.195 nan 4.420 nan 0.000 0.263 415 P C -0.827 176.628 177.300 0.258 0.000 1.195 415 P CA -0.167 62.799 63.100 -0.223 0.000 0.762 415 P CB 0.400 31.457 31.700 -1.072 0.000 0.799 416 V N 5.928 126.194 119.914 0.587 0.000 2.483 416 V HA 0.431 4.552 4.120 0.001 0.000 0.295 416 V C 0.287 176.840 176.094 0.764 0.000 1.035 416 V CA -0.601 62.074 62.300 0.625 0.000 0.896 416 V CB 1.860 33.958 31.823 0.459 0.000 0.986 416 V HN 0.453 nan 8.190 nan 0.000 0.447 417 I N 4.729 125.680 120.570 0.635 0.000 2.410 417 I HA 0.571 4.742 4.170 0.001 0.000 0.286 417 I C -1.026 175.384 176.117 0.487 0.000 1.009 417 I CA -0.452 61.071 61.300 0.371 0.000 1.111 417 I CB 1.523 39.622 38.000 0.165 0.000 1.262 417 I HN 0.379 nan 8.210 nan 0.000 0.443 418 V N 5.866 125.996 119.914 0.360 0.000 2.435 418 V HA 0.527 4.648 4.120 0.001 0.000 0.290 418 V C 0.038 176.321 176.094 0.316 0.000 1.030 418 V CA -0.389 62.067 62.300 0.260 0.000 0.881 418 V CB 1.803 33.561 31.823 -0.108 0.000 0.983 418 V HN 0.806 nan 8.190 nan 0.000 0.445 419 T N 0.939 115.682 114.554 0.316 0.000 2.841 419 T HA 0.813 5.163 4.350 0.001 0.000 0.285 419 T C -0.452 174.382 174.700 0.223 0.000 0.991 419 T CA -0.555 61.752 62.100 0.345 0.000 0.966 419 T CB 1.561 70.690 68.868 0.435 0.000 0.962 419 T HN 0.932 nan 8.240 nan 0.000 0.438 420 S N 1.697 117.582 115.700 0.308 0.000 2.565 420 S HA 0.444 4.915 4.470 0.001 0.000 0.269 420 S C -0.094 174.665 174.600 0.266 0.000 1.153 420 S CA -0.969 57.383 58.200 0.254 0.000 0.835 420 S CB 1.248 64.582 63.200 0.224 0.000 1.122 420 S HN 0.802 nan 8.310 nan 0.000 0.462 421 N N 0.249 119.046 118.700 0.162 0.000 2.203 421 N HA 0.134 4.874 4.740 0.001 0.000 0.207 421 N C 0.234 175.902 175.510 0.263 0.000 1.130 421 N CA 0.149 53.205 53.050 0.010 0.000 0.861 421 N CB 0.645 39.116 38.487 -0.027 0.000 1.005 421 N HN 0.878 nan 8.380 nan 0.000 0.507 422 T N -2.219 112.620 114.554 0.475 0.000 2.887 422 T HA 0.226 4.577 4.350 0.001 0.000 0.292 422 T C -0.521 174.494 174.700 0.524 0.000 1.087 422 T CA -0.881 61.514 62.100 0.493 0.000 1.009 422 T CB 1.720 70.738 68.868 0.251 0.000 1.203 422 T HN -0.121 nan 8.240 nan 0.000 0.518 423 N N 2.513 121.428 118.700 0.358 0.000 2.410 423 N HA 0.012 4.752 4.740 0.001 0.000 0.281 423 N C 1.102 176.692 175.510 0.133 0.000 1.241 423 N CA -0.603 52.628 53.050 0.303 0.000 0.998 423 N CB 0.349 39.026 38.487 0.316 0.000 1.376 423 N HN 0.767 nan 8.380 nan 0.000 0.490 424 M N 2.296 121.828 119.600 -0.114 0.000 2.682 424 M HA 0.062 4.543 4.480 0.001 0.000 0.235 424 M C 0.131 176.273 176.300 -0.263 0.000 1.114 424 M CA 0.526 55.623 55.300 -0.338 0.000 1.053 424 M CB -1.705 30.399 32.600 -0.827 0.000 1.599 424 M HN 0.318 nan 8.290 nan 0.000 0.520 425 C N 1.956 121.154 119.300 -0.171 0.000 2.626 425 C HA 0.541 5.002 4.460 0.001 0.000 0.266 425 C C 1.516 176.489 174.990 -0.028 0.000 1.317 425 C CA -0.058 58.928 59.018 -0.053 0.000 1.716 425 C CB -1.673 26.076 27.740 0.015 0.000 1.819 425 C HN 0.669 nan 8.230 nan 0.000 0.578 426 A N 0.805 123.553 122.820 -0.119 0.000 2.409 426 A HA 0.543 4.864 4.320 0.001 0.000 0.262 426 A C -0.307 177.103 177.584 -0.291 0.000 1.113 426 A CA 0.266 52.027 52.037 -0.460 0.000 0.790 426 A CB 0.320 19.081 19.000 -0.397 0.000 1.046 426 A HN 0.240 nan 8.150 nan 0.000 0.496 427 V N 4.506 124.233 119.914 -0.311 0.000 2.448 427 V HA 0.306 4.426 4.120 0.001 0.000 0.295 427 V C -0.097 175.888 176.094 -0.181 0.000 1.025 427 V CA -0.259 61.935 62.300 -0.177 0.000 0.859 427 V CB 1.437 33.255 31.823 -0.009 0.000 0.988 427 V HN 0.745 nan 8.190 nan 0.000 0.431 428 I N 4.003 124.463 120.570 -0.183 0.000 2.342 428 I HA 0.360 4.530 4.170 0.001 0.000 0.291 428 I C -0.260 175.802 176.117 -0.092 0.000 1.010 428 I CA 0.091 61.306 61.300 -0.142 0.000 1.308 428 I CB 0.988 38.896 38.000 -0.153 0.000 1.400 428 I HN 0.532 nan 8.210 nan 0.000 0.488 429 D N 5.842 126.204 120.400 -0.063 0.000 2.408 429 D HA 0.348 4.988 4.640 0.001 0.000 0.261 429 D C 0.556 176.839 176.300 -0.029 0.000 1.190 429 D CA 0.448 54.428 54.000 -0.033 0.000 0.910 429 D CB 1.190 41.981 40.800 -0.015 0.000 1.097 429 D HN 0.809 nan 8.370 nan 0.000 0.522 430 G N 4.452 113.236 108.800 -0.028 0.000 2.629 430 G HA2 -0.396 3.564 3.960 0.001 0.000 0.313 430 G HA3 -0.396 3.564 3.960 0.001 0.000 0.313 430 G C 1.085 175.970 174.900 -0.025 0.000 1.217 430 G CA 0.224 45.312 45.100 -0.021 0.000 0.994 430 G HN 0.515 nan 8.290 nan 0.000 0.549 431 N N 1.226 119.915 118.700 -0.018 0.000 2.467 431 N HA 0.138 4.879 4.740 0.001 0.000 0.184 431 N C 1.018 176.516 175.510 -0.020 0.000 1.106 431 N CA 1.118 54.158 53.050 -0.016 0.000 0.892 431 N CB 0.233 38.715 38.487 -0.008 0.000 0.969 431 N HN 0.572 nan 8.380 nan 0.000 0.454 432 S N 0.013 115.698 115.700 -0.026 0.000 2.525 432 S HA 0.356 4.826 4.470 0.001 0.000 0.278 432 S C -0.340 174.224 174.600 -0.061 0.000 1.234 432 S CA -0.353 57.828 58.200 -0.031 0.000 1.058 432 S CB 0.771 63.956 63.200 -0.024 0.000 0.983 432 S HN 0.031 nan 8.310 nan 0.000 0.495 433 T N 4.572 119.081 114.554 -0.075 0.000 2.791 433 T HA 0.516 4.867 4.350 0.001 0.000 0.288 433 T C -0.679 173.899 174.700 -0.203 0.000 0.999 433 T CA -0.529 61.477 62.100 -0.157 0.000 0.952 433 T CB 1.353 70.132 68.868 -0.148 0.000 0.938 433 T HN 0.649 nan 8.240 nan 0.000 0.444 434 T N 2.253 116.646 114.554 -0.270 0.000 2.885 434 T HA 0.510 4.860 4.350 0.001 0.000 0.285 434 T C -0.027 174.427 174.700 -0.410 0.000 1.019 434 T CA -0.622 61.341 62.100 -0.228 0.000 1.010 434 T CB 1.190 69.988 68.868 -0.116 0.000 1.022 434 T HN 0.454 nan 8.240 nan 0.000 0.466 435 F N 0.422 120.353 119.950 -0.032 0.000 2.661 435 F HA 0.180 4.708 4.527 0.001 0.000 0.306 435 F C 2.160 177.919 175.800 -0.070 0.000 1.094 435 F CA -0.536 57.447 58.000 -0.027 0.000 1.254 435 F CB 0.223 39.214 39.000 -0.016 0.000 1.040 435 F HN 0.694 nan 8.300 nan 0.000 0.562 436 E N -0.411 119.761 120.200 -0.045 0.000 2.333 436 E HA -0.207 4.144 4.350 0.001 0.000 0.198 436 E C 0.752 177.198 176.600 -0.257 0.000 1.007 436 E CA 1.403 57.693 56.400 -0.184 0.000 0.845 436 E CB -0.390 29.116 29.700 -0.323 0.000 0.766 436 E HN 0.464 nan 8.360 nan 0.000 0.507 437 H N 0.047 119.125 119.070 0.014 0.000 2.520 437 H HA 0.138 4.694 4.556 0.001 0.000 0.284 437 H C 1.445 176.773 175.328 0.000 0.000 1.037 437 H CA 0.264 56.312 56.048 -0.000 0.000 1.168 437 H CB 0.493 30.246 29.762 -0.014 0.000 1.497 437 H HN 0.361 nan 8.280 nan 0.000 0.547 438 Q N 0.932 120.796 119.800 0.106 0.000 2.050 438 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 438 Q C 2.125 178.106 176.000 -0.031 0.000 0.980 438 Q CA 1.570 57.415 55.803 0.071 0.000 0.840 438 Q CB 0.398 29.220 28.738 0.140 0.000 0.898 438 Q HN 0.184 nan 8.270 nan 0.000 0.424 439 Q N 0.026 119.810 119.800 -0.026 0.000 2.046 439 Q HA -0.068 4.272 4.340 0.001 0.000 0.200 439 Q C -0.989 174.970 176.000 -0.068 0.000 0.975 439 Q CA 1.867 57.627 55.803 -0.072 0.000 0.836 439 Q CB -0.895 27.822 28.738 -0.035 0.000 0.896 439 Q HN 0.314 nan 8.270 nan 0.000 0.428 440 P HA -0.156 nan 4.420 nan 0.000 0.215 440 P C 0.977 178.267 177.300 -0.017 0.000 1.153 440 P CA 1.258 64.364 63.100 0.009 0.000 0.853 440 P CB -0.083 31.660 31.700 0.072 0.000 0.788 441 L N -0.391 120.820 121.223 -0.019 0.000 2.027 441 L HA -0.191 4.150 4.340 0.001 0.000 0.206 441 L C 2.646 179.447 176.870 -0.114 0.000 1.074 441 L CA 1.570 56.390 54.840 -0.033 0.000 0.745 441 L CB -1.162 40.889 42.059 -0.014 0.000 0.898 441 L HN 0.088 nan 8.230 nan 0.000 0.433 442 Q N -1.028 118.603 119.800 -0.281 0.000 2.472 442 Q HA -0.143 4.197 4.340 0.001 0.000 0.208 442 Q C 0.771 176.542 176.000 -0.381 0.000 0.958 442 Q CA 0.943 56.386 55.803 -0.600 0.000 0.932 442 Q CB -0.145 27.639 28.738 -1.590 0.000 1.007 442 Q HN 0.412 nan 8.270 nan 0.000 0.508 443 D N 1.503 121.784 120.400 -0.199 0.000 2.348 443 D HA -0.031 4.609 4.640 0.001 0.000 0.216 443 D C 0.935 177.201 176.300 -0.057 0.000 0.970 443 D CA 0.634 54.573 54.000 -0.101 0.000 0.889 443 D CB 0.168 40.936 40.800 -0.052 0.000 0.912 443 D HN 0.357 nan 8.370 nan 0.000 0.524 444 R N -0.920 119.562 120.500 -0.029 0.000 2.432 444 R HA 0.327 4.667 4.340 0.001 0.000 0.260 444 R C 0.508 176.854 176.300 0.077 0.000 0.935 444 R CA 0.030 56.150 56.100 0.033 0.000 1.080 444 R CB 0.613 30.953 30.300 0.066 0.000 1.155 444 R HN 0.085 nan 8.270 nan 0.000 0.531 445 M N -0.266 119.370 119.600 0.061 0.000 2.716 445 M HA 0.404 4.885 4.480 0.001 0.000 0.307 445 M C -1.077 175.259 176.300 0.059 0.000 1.223 445 M CA -0.729 54.687 55.300 0.193 0.000 0.871 445 M CB 2.093 34.926 32.600 0.390 0.000 1.739 445 M HN -0.198 nan 8.290 nan 0.000 0.475 446 F N 1.064 121.121 119.950 0.180 0.000 2.477 446 F HA 0.443 4.970 4.527 0.001 0.000 0.335 446 F C -0.081 175.667 175.800 -0.087 0.000 1.130 446 F CA -0.633 57.339 58.000 -0.046 0.000 0.948 446 F CB 1.519 40.428 39.000 -0.151 0.000 1.154 446 F HN 0.341 nan 8.300 nan 0.000 0.439 447 K N 4.686 124.938 120.400 -0.245 0.000 2.265 447 K HA 0.514 4.835 4.320 0.001 0.000 0.267 447 K C -1.612 174.729 176.600 -0.431 0.000 0.994 447 K CA -0.406 55.640 56.287 -0.402 0.000 0.860 447 K CB 0.779 32.642 32.500 -1.062 0.000 1.099 447 K HN 0.440 nan 8.250 nan 0.000 0.448 448 F N 2.308 122.079 119.950 -0.298 0.000 2.443 448 F HA 0.278 4.805 4.527 0.001 0.000 0.335 448 F C 0.226 175.953 175.800 -0.121 0.000 1.104 448 F CA -0.543 57.295 58.000 -0.271 0.000 1.013 448 F CB 1.745 40.501 39.000 -0.408 0.000 1.136 448 F HN 0.408 nan 8.300 nan 0.000 0.470 449 E N 4.886 125.263 120.200 0.295 0.000 2.101 449 E HA 0.315 4.665 4.350 0.001 0.000 0.260 449 E C -1.130 175.589 176.600 0.198 0.000 0.897 449 E CA -0.341 56.182 56.400 0.204 0.000 0.744 449 E CB 1.234 31.058 29.700 0.206 0.000 1.140 449 E HN 0.474 nan 8.360 nan 0.000 0.419 450 L N 3.118 124.378 121.223 0.063 0.000 2.270 450 L HA 0.205 4.546 4.340 0.001 0.000 0.286 450 L C 1.353 178.172 176.870 -0.086 0.000 1.059 450 L CA -0.145 54.700 54.840 0.009 0.000 0.839 450 L CB 0.424 42.456 42.059 -0.044 0.000 1.221 450 L HN 0.569 nan 8.230 nan 0.000 0.431 451 T N -2.261 112.253 114.554 -0.066 0.000 2.990 451 T HA 0.054 4.405 4.350 0.001 0.000 0.249 451 T C 1.231 175.875 174.700 -0.093 0.000 1.039 451 T CA -0.011 62.032 62.100 -0.095 0.000 1.036 451 T CB 0.036 68.863 68.868 -0.068 0.000 0.994 451 T HN 0.480 nan 8.240 nan 0.000 0.489 452 R N 1.876 122.322 120.500 -0.089 0.000 2.457 452 R HA 0.658 4.999 4.340 0.001 0.000 0.335 452 R C 0.612 176.835 176.300 -0.128 0.000 1.003 452 R CA 0.314 56.353 56.100 -0.102 0.000 1.003 452 R CB -1.869 28.366 30.300 -0.107 0.000 0.950 452 R HN 0.942 nan 8.270 nan 0.000 0.428 453 R N 2.800 123.237 120.500 -0.105 0.000 2.522 453 R HA 0.436 4.777 4.340 0.001 0.000 0.284 453 R C 0.284 176.505 176.300 -0.133 0.000 1.032 453 R CA 0.059 56.096 56.100 -0.104 0.000 1.049 453 R CB -0.138 30.122 30.300 -0.067 0.000 0.956 453 R HN 0.722 nan 8.270 nan 0.000 0.422 454 L N 2.496 123.618 121.223 -0.168 0.000 2.357 454 L HA 0.294 4.635 4.340 0.001 0.000 0.273 454 L C -0.206 176.609 176.870 -0.092 0.000 1.080 454 L CA -1.094 53.611 54.840 -0.226 0.000 0.803 454 L CB 1.591 43.408 42.059 -0.403 0.000 1.174 454 L HN 0.705 nan 8.230 nan 0.000 0.443 455 D N 0.041 120.407 120.400 -0.057 0.000 2.443 455 D HA -0.021 4.619 4.640 0.001 0.000 0.239 455 D C 0.999 177.289 176.300 -0.017 0.000 1.136 455 D CA 0.042 54.033 54.000 -0.014 0.000 0.879 455 D CB 0.848 41.628 40.800 -0.033 0.000 1.195 455 D HN 0.589 nan 8.370 nan 0.000 0.443 456 H N -0.295 118.796 119.070 0.035 0.000 2.518 456 H HA -0.098 4.458 4.556 0.001 0.000 0.292 456 H C 0.879 176.242 175.328 0.058 0.000 1.068 456 H CA 1.324 57.396 56.048 0.039 0.000 1.275 456 H CB 0.257 30.032 29.762 0.022 0.000 1.375 456 H HN 0.275 nan 8.280 nan 0.000 0.563 457 D N -0.581 119.398 120.400 -0.702 0.000 2.305 457 D HA -0.100 4.541 4.640 0.001 0.000 0.206 457 D C 1.398 177.621 176.300 -0.128 0.000 0.974 457 D CA 0.131 53.848 54.000 -0.472 0.000 0.871 457 D CB -0.201 40.295 40.800 -0.507 0.000 0.947 457 D HN 0.322 nan 8.370 nan 0.000 0.516 458 F N 1.641 121.479 119.950 -0.186 0.000 2.079 458 F HA -0.213 4.315 4.527 0.001 0.000 0.296 458 F C 1.354 177.093 175.800 -0.102 0.000 1.084 458 F CA 2.156 60.083 58.000 -0.123 0.000 1.236 458 F CB -0.334 38.605 39.000 -0.101 0.000 0.984 458 F HN 0.120 nan 8.300 nan 0.000 0.488 459 G N 0.156 108.923 108.800 -0.056 0.000 2.619 459 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 459 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 459 G C -0.907 173.947 174.900 -0.076 0.000 1.256 459 G CA -0.356 44.661 45.100 -0.138 0.000 0.826 459 G HN 0.466 nan 8.290 nan 0.000 0.619 460 K N 0.055 120.412 120.400 -0.072 0.000 2.234 460 K HA 0.558 4.879 4.320 0.001 0.000 0.282 460 K C 0.742 177.287 176.600 -0.092 0.000 1.039 460 K CA -0.730 55.527 56.287 -0.051 0.000 0.928 460 K CB 1.046 33.521 32.500 -0.042 0.000 1.039 460 K HN 0.515 nan 8.250 nan 0.000 0.470 461 V N 4.371 124.235 119.914 -0.083 0.000 2.540 461 V HA -0.028 4.093 4.120 0.001 0.000 0.297 461 V C 0.797 176.837 176.094 -0.091 0.000 1.024 461 V CA -0.025 62.212 62.300 -0.107 0.000 1.105 461 V CB 0.553 32.304 31.823 -0.121 0.000 0.938 461 V HN 0.980 nan 8.190 nan 0.000 0.482 462 T N 1.910 116.418 114.554 -0.078 0.000 2.881 462 T HA 0.307 4.658 4.350 0.001 0.000 0.278 462 T C 1.060 175.748 174.700 -0.019 0.000 0.982 462 T CA -0.550 61.522 62.100 -0.046 0.000 0.989 462 T CB 1.289 70.133 68.868 -0.040 0.000 1.058 462 T HN 0.613 nan 8.240 nan 0.000 0.529 463 K N -0.081 120.320 120.400 0.002 0.000 2.032 463 K HA -0.223 4.097 4.320 0.001 0.000 0.209 463 K C 2.296 178.921 176.600 0.042 0.000 1.048 463 K CA 1.671 57.974 56.287 0.027 0.000 0.927 463 K CB -0.261 32.259 32.500 0.032 0.000 0.712 463 K HN 0.643 nan 8.250 nan 0.000 0.441 464 Q N 1.256 121.074 119.800 0.030 0.000 2.124 464 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 464 Q C 1.449 177.480 176.000 0.051 0.000 0.977 464 Q CA 1.815 57.641 55.803 0.039 0.000 0.850 464 Q CB 0.032 28.782 28.738 0.020 0.000 0.901 464 Q HN 0.397 nan 8.270 nan 0.000 0.429 465 E N -1.216 118.999 120.200 0.025 0.000 2.150 465 E HA -0.118 4.233 4.350 0.001 0.000 0.193 465 E C 1.887 178.549 176.600 0.103 0.000 0.985 465 E CA 1.083 57.496 56.400 0.023 0.000 0.814 465 E CB 0.133 29.803 29.700 -0.050 0.000 0.752 465 E HN 0.192 nan 8.360 nan 0.000 0.466 466 V N 1.570 121.557 119.914 0.121 0.000 2.261 466 V HA -0.290 3.831 4.120 0.001 0.000 0.246 466 V C 2.129 178.463 176.094 0.400 0.000 1.047 466 V CA 1.796 64.256 62.300 0.267 0.000 1.015 466 V CB -0.384 31.553 31.823 0.191 0.000 0.642 466 V HN 0.197 nan 8.190 nan 0.000 0.446 467 K N -0.150 120.394 120.400 0.241 0.000 2.044 467 K HA -0.246 4.075 4.320 0.001 0.000 0.210 467 K C 1.921 178.669 176.600 0.246 0.000 1.049 467 K CA 2.033 58.450 56.287 0.217 0.000 0.927 467 K CB -0.411 32.162 32.500 0.121 0.000 0.713 467 K HN 0.462 nan 8.250 nan 0.000 0.443 468 D N 0.214 120.736 120.400 0.202 0.000 2.117 468 D HA -0.152 4.488 4.640 0.001 0.000 0.197 468 D C 1.652 178.113 176.300 0.268 0.000 0.987 468 D CA 0.825 54.937 54.000 0.188 0.000 0.829 468 D CB -0.317 40.548 40.800 0.108 0.000 0.961 468 D HN 0.066 nan 8.370 nan 0.000 0.460 469 F N 0.452 120.471 119.950 0.114 0.000 2.095 469 F HA -0.184 4.344 4.527 0.001 0.000 0.298 469 F C 1.981 177.839 175.800 0.097 0.000 1.104 469 F CA 1.271 59.310 58.000 0.067 0.000 1.232 469 F CB -0.472 38.463 39.000 -0.110 0.000 0.987 469 F HN -0.140 nan 8.300 nan 0.000 0.475 470 F N 0.033 120.052 119.950 0.114 0.000 2.259 470 F HA -0.066 4.461 4.527 0.000 0.000 0.298 470 F C 2.517 178.332 175.800 0.024 0.000 1.088 470 F CA 1.250 59.261 58.000 0.018 0.000 1.358 470 F CB -0.594 38.477 39.000 0.118 0.000 1.040 470 F HN -0.116 nan 8.300 nan 0.000 0.505 471 R N -0.190 120.455 120.500 0.242 0.000 2.066 471 R HA -0.218 4.122 4.340 0.001 0.000 0.232 471 R C 1.989 178.391 176.300 0.169 0.000 1.131 471 R CA 1.688 57.890 56.100 0.170 0.000 0.955 471 R CB -1.477 28.920 30.300 0.162 0.000 0.851 471 R HN 0.395 nan 8.270 nan 0.000 0.432 472 W N 0.951 122.265 121.300 0.023 0.000 2.338 472 W HA -0.116 4.545 4.660 0.001 0.000 0.304 472 W C 1.973 178.538 176.519 0.077 0.000 1.212 472 W CA 2.599 59.988 57.345 0.074 0.000 1.264 472 W CB -0.718 28.724 29.460 -0.030 0.000 1.142 472 W HN 0.227 nan 8.180 nan 0.000 0.512 473 A N 0.450 123.186 122.820 -0.140 0.000 1.883 473 A HA -0.283 4.037 4.320 0.001 0.000 0.217 473 A C 2.066 179.506 177.584 -0.241 0.000 1.186 473 A CA 2.276 54.095 52.037 -0.363 0.000 0.624 473 A CB -1.065 17.687 19.000 -0.414 0.000 0.822 473 A HN 0.406 nan 8.150 nan 0.000 0.444 474 K N -0.694 119.640 120.400 -0.110 0.000 2.057 474 K HA -0.180 4.141 4.320 0.001 0.000 0.207 474 K C 1.001 177.510 176.600 -0.151 0.000 1.049 474 K CA 1.652 57.890 56.287 -0.083 0.000 0.931 474 K CB -0.171 32.318 32.500 -0.017 0.000 0.714 474 K HN 0.370 nan 8.250 nan 0.000 0.440 475 D N -0.412 119.878 120.400 -0.185 0.000 2.371 475 D HA -0.064 4.577 4.640 0.001 0.000 0.221 475 D C 0.098 175.947 176.300 -0.752 0.000 0.986 475 D CA 0.998 54.774 54.000 -0.374 0.000 0.899 475 D CB 0.175 40.781 40.800 -0.323 0.000 0.902 475 D HN 0.404 nan 8.370 nan 0.000 0.530 476 H N -1.444 117.374 119.070 -0.420 0.000 2.885 476 H HA 0.216 4.773 4.556 0.001 0.000 0.237 476 H C -0.363 174.745 175.328 -0.366 0.000 1.229 476 H CA -0.394 55.383 56.048 -0.450 0.000 0.947 476 H CB 0.230 29.513 29.762 -0.798 0.000 2.223 476 H HN -0.223 nan 8.280 nan 0.000 0.628 477 V N 2.006 121.810 119.914 -0.183 0.000 2.673 477 V HA 0.124 4.244 4.120 0.001 0.000 0.303 477 V C 0.870 176.934 176.094 -0.049 0.000 1.046 477 V CA -0.161 62.071 62.300 -0.114 0.000 1.126 477 V CB 0.412 32.190 31.823 -0.076 0.000 0.934 477 V HN 0.317 nan 8.190 nan 0.000 0.487 478 V N 1.228 121.137 119.914 -0.008 0.000 3.126 478 V HA 0.674 4.794 4.120 0.001 0.000 0.314 478 V C -0.188 175.962 176.094 0.094 0.000 1.138 478 V CA -1.130 61.207 62.300 0.062 0.000 1.034 478 V CB 2.012 33.911 31.823 0.128 0.000 1.075 478 V HN 0.702 nan 8.190 nan 0.000 0.442 479 E N 0.951 121.235 120.200 0.141 0.000 2.384 479 E HA 0.413 4.763 4.350 0.001 0.000 0.266 479 E C -0.813 175.925 176.600 0.230 0.000 1.012 479 E CA 0.105 56.612 56.400 0.179 0.000 0.901 479 E CB 1.744 31.546 29.700 0.169 0.000 0.967 479 E HN 0.592 nan 8.360 nan 0.000 0.435 480 V N 3.305 123.336 119.914 0.195 0.000 2.628 480 V HA 0.167 4.287 4.120 0.001 0.000 0.306 480 V C 0.124 176.365 176.094 0.243 0.000 1.045 480 V CA -0.745 61.586 62.300 0.053 0.000 0.905 480 V CB 1.945 33.563 31.823 -0.343 0.000 0.997 480 V HN 0.531 nan 8.190 nan 0.000 0.436 481 E N 2.218 122.604 120.200 0.310 0.000 2.227 481 E HA 0.291 4.642 4.350 0.001 0.000 0.282 481 E C -0.986 175.824 176.600 0.351 0.000 1.015 481 E CA -0.698 55.903 56.400 0.335 0.000 0.823 481 E CB 0.926 30.784 29.700 0.264 0.000 1.081 481 E HN 0.598 nan 8.360 nan 0.000 0.396 482 H N 2.270 121.407 119.070 0.112 0.000 3.563 482 H HA 0.125 4.682 4.556 0.001 0.000 0.219 482 H C -0.363 174.940 175.328 -0.042 0.000 1.771 482 H CA 0.268 56.339 56.048 0.038 0.000 1.458 482 H CB -0.423 29.389 29.762 0.083 0.000 1.796 482 H HN 0.239 nan 8.280 nan 0.000 0.652 483 E N 0.313 120.552 120.200 0.066 0.000 2.256 483 E HA 0.037 4.387 4.350 0.001 0.000 0.267 483 E C 0.468 177.057 176.600 -0.018 0.000 0.892 483 E CA -0.763 55.671 56.400 0.057 0.000 0.775 483 E CB 1.814 31.594 29.700 0.134 0.000 1.207 483 E HN 0.218 nan 8.360 nan 0.000 0.420 484 F N 2.553 122.432 119.950 -0.119 0.000 2.027 484 F HA -0.218 4.309 4.527 0.001 0.000 0.297 484 F C 0.412 176.120 175.800 -0.154 0.000 1.129 484 F CA 1.613 59.511 58.000 -0.170 0.000 1.195 484 F CB -0.321 38.607 39.000 -0.121 0.000 0.960 484 F HN 0.449 nan 8.300 nan 0.000 0.485 485 Y N 0.320 120.431 120.300 -0.315 0.000 2.359 485 Y HA 0.331 4.881 4.550 0.001 0.000 0.334 485 Y C 0.169 175.954 175.900 -0.193 0.000 1.058 485 Y CA -0.642 57.208 58.100 -0.416 0.000 1.244 485 Y CB 0.578 38.873 38.460 -0.274 0.000 1.187 485 Y HN -0.297 nan 8.280 nan 0.000 0.510 486 V N 5.843 125.678 119.914 -0.133 0.000 2.508 486 V HA 0.028 4.149 4.120 0.001 0.000 0.281 486 V C 0.212 176.384 176.094 0.129 0.000 1.041 486 V CA -0.977 61.263 62.300 -0.099 0.000 1.016 486 V CB 0.251 31.623 31.823 -0.752 0.000 0.984 486 V HN 0.699 nan 8.190 nan 0.000 0.478 487 K N 4.064 124.560 120.400 0.160 0.000 2.397 487 K HA 0.156 4.476 4.320 0.001 0.000 0.265 487 K C -0.277 176.346 176.600 0.038 0.000 0.982 487 K CA -0.375 55.933 56.287 0.035 0.000 0.931 487 K CB 0.552 32.990 32.500 -0.103 0.000 0.943 487 K HN 0.331 nan 8.250 nan 0.000 0.501 488 K N 0.824 121.159 120.400 -0.109 0.000 2.385 488 K HA 0.338 4.659 4.320 0.001 0.000 0.229 488 K C -0.928 175.569 176.600 -0.171 0.000 1.089 488 K CA 0.084 56.231 56.287 -0.232 0.000 1.060 488 K CB 0.808 33.115 32.500 -0.321 0.000 1.698 488 K HN 0.859 nan 8.250 nan 0.000 0.469 489 G N -0.565 108.155 108.800 -0.134 0.000 2.315 489 G HA2 0.365 4.325 3.960 0.001 0.000 0.294 489 G HA3 0.365 4.325 3.960 0.001 0.000 0.294 489 G C -0.409 174.403 174.900 -0.146 0.000 1.300 489 G CA -0.485 44.540 45.100 -0.124 0.000 0.843 489 G HN 0.430 nan 8.290 nan 0.000 0.527 490 G N 0.000 108.740 108.800 -0.100 0.000 5.446 490 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 490 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 490 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925