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 1e4k_1_A DATA FIRST_RESID 229 DATA SEQUENCE CPAPELLGGP SVFLFPPKPK DTLMISRTPE VTcVVVDVSH EDPQVKFNWY DATA SEQUENCE VDGVQVHNAK TKPREQQYNS TYRVVSVLTV LHQNWLDGKE YKcKVSNKAL DATA SEQUENCE PAPIEKTISK AKGQPREPQV YTLPPSREEM TKNQVSLTcL VKGFYPSDIA DATA SEQUENCE VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ QGNVFScSVM DATA SEQUENCE HEALHNHYTQ KSLSLS 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 229 C HA 0.000 nan 4.460 nan 0.000 0.325 229 C C 0.000 174.989 174.990 -0.001 0.000 1.270 229 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 229 C CB 0.000 27.741 27.740 0.002 0.000 2.134 230 P HA 0.601 nan 4.420 nan 0.000 0.236 230 P C 0.107 177.403 177.300 -0.007 0.000 1.749 230 P CA 0.984 64.080 63.100 -0.006 0.000 0.994 230 P CB 0.092 31.787 31.700 -0.010 0.000 1.599 231 A N -0.181 122.638 122.820 -0.001 0.000 2.415 231 A HA 0.007 4.327 4.320 0.000 0.000 0.680 231 A C -2.139 175.450 177.584 0.007 0.000 0.140 231 A CA -1.038 51.002 52.037 0.004 0.000 0.059 231 A CB -1.647 17.353 19.000 0.000 0.000 3.939 231 A HN 0.069 nan 8.150 nan 0.000 0.545 232 P HA 0.157 nan 4.420 nan 0.000 0.204 232 P C 0.580 177.891 177.300 0.019 0.000 1.012 232 P CA 1.383 64.490 63.100 0.012 0.000 0.835 232 P CB -0.070 31.636 31.700 0.010 0.000 0.603 233 E N -2.564 117.649 120.200 0.021 0.000 9.197 233 E HA -0.151 4.199 4.350 0.000 0.000 0.478 233 E C -1.052 175.559 176.600 0.018 0.000 1.409 233 E CA 0.035 56.449 56.400 0.024 0.000 2.454 233 E CB -1.318 28.405 29.700 0.040 0.000 1.029 233 E HN 0.244 nan 8.360 nan 0.000 0.289 234 L N -1.245 119.987 121.223 0.015 0.000 2.964 234 L HA 0.028 4.368 4.340 0.000 0.000 0.313 234 L C 0.314 177.186 176.870 0.004 0.000 0.813 234 L CA -0.399 54.447 54.840 0.010 0.000 1.100 234 L CB -0.016 42.047 42.059 0.008 0.000 1.701 234 L HN 0.708 nan 8.230 nan 0.000 0.348 235 L N 1.523 122.746 121.223 0.001 0.000 2.725 235 L HA -0.084 4.256 4.340 0.000 0.000 0.232 235 L C 0.464 177.328 176.870 -0.010 0.000 1.182 235 L CA 2.031 56.869 54.840 -0.004 0.000 0.809 235 L CB -1.243 40.814 42.059 -0.004 0.000 0.935 235 L HN 0.526 nan 8.230 nan 0.000 0.453 236 G N -3.021 105.771 108.800 -0.013 0.000 2.672 236 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 236 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 236 G C -0.130 174.752 174.900 -0.031 0.000 1.375 236 G CA -0.312 44.774 45.100 -0.023 0.000 0.890 236 G HN 0.233 nan 8.290 nan 0.000 0.476 237 G N -0.208 108.565 108.800 -0.044 0.000 2.720 237 G HA2 0.407 4.367 3.960 0.000 0.000 0.237 237 G HA3 0.407 4.367 3.960 0.000 0.000 0.237 237 G C -2.456 172.410 174.900 -0.056 0.000 1.239 237 G CA -0.362 44.705 45.100 -0.055 0.000 0.847 237 G HN 0.464 nan 8.290 nan 0.000 0.593 238 P HA 0.215 nan 4.420 nan 0.000 0.275 238 P C -0.243 177.003 177.300 -0.090 0.000 1.228 238 P CA -0.030 63.041 63.100 -0.049 0.000 0.786 238 P CB 1.178 32.852 31.700 -0.044 0.000 0.927 239 S N 0.581 116.226 115.700 -0.091 0.000 2.713 239 S HA 0.582 5.052 4.470 0.000 0.000 0.283 239 S C -0.350 174.090 174.600 -0.266 0.000 1.161 239 S CA -0.595 57.482 58.200 -0.204 0.000 0.999 239 S CB 0.961 64.026 63.200 -0.226 0.000 1.039 239 S HN 0.144 nan 8.310 nan 0.000 0.548 240 V N 1.956 121.591 119.914 -0.465 0.000 2.638 240 V HA 0.526 4.646 4.120 0.000 0.000 0.306 240 V C -1.583 174.129 176.094 -0.636 0.000 1.052 240 V CA -0.565 61.494 62.300 -0.402 0.000 0.885 240 V CB 1.261 32.924 31.823 -0.268 0.000 0.999 240 V HN 0.773 nan 8.190 nan 0.000 0.424 241 F N 5.185 125.038 119.950 -0.161 0.000 2.495 241 F HA 0.691 5.218 4.527 0.000 0.000 0.327 241 F C -0.247 175.285 175.800 -0.446 0.000 1.103 241 F CA -0.825 56.983 58.000 -0.320 0.000 0.949 241 F CB 1.937 40.709 39.000 -0.381 0.000 1.142 241 F HN 0.244 nan 8.300 nan 0.000 0.457 242 L N 4.834 125.868 121.223 -0.315 0.000 2.404 242 L HA 0.585 4.925 4.340 0.000 0.000 0.272 242 L C -1.934 174.767 176.870 -0.281 0.000 0.980 242 L CA -0.362 54.342 54.840 -0.228 0.000 0.836 242 L CB 1.030 43.100 42.059 0.020 0.000 1.238 242 L HN 0.458 nan 8.230 nan 0.000 0.408 243 F N 5.842 125.864 119.950 0.119 0.000 2.403 243 F HA 0.741 5.269 4.527 0.000 0.000 0.326 243 F C -1.834 173.931 175.800 -0.059 0.000 1.081 243 F CA -2.001 56.016 58.000 0.028 0.000 1.041 243 F CB 0.643 39.643 39.000 -0.001 0.000 1.234 243 F HN 0.398 nan 8.300 nan 0.000 0.503 244 P HA 0.304 nan 4.420 nan 0.000 0.287 244 P C -2.767 174.318 177.300 -0.359 0.000 1.296 244 P CA -1.753 61.155 63.100 -0.320 0.000 0.811 244 P CB 0.795 32.258 31.700 -0.395 0.000 1.211 245 P HA 0.157 nan 4.420 nan 0.000 0.273 245 P C -0.423 176.675 177.300 -0.336 0.000 1.250 245 P CA -0.034 62.776 63.100 -0.482 0.000 0.793 245 P CB 0.641 31.932 31.700 -0.682 0.000 1.011 246 K N 1.590 121.860 120.400 -0.217 0.000 2.205 246 K HA 0.181 4.501 4.320 0.000 0.000 0.279 246 K C -1.684 174.855 176.600 -0.103 0.000 1.027 246 K CA -1.531 54.674 56.287 -0.136 0.000 0.932 246 K CB 0.219 32.661 32.500 -0.096 0.000 1.032 246 K HN 0.243 nan 8.250 nan 0.000 0.466 247 P HA -0.323 nan 4.420 nan 0.000 0.216 247 P C 1.148 178.451 177.300 0.005 0.000 1.167 247 P CA 1.551 64.655 63.100 0.007 0.000 0.914 247 P CB 0.184 31.906 31.700 0.036 0.000 0.793 248 K N -0.137 120.267 120.400 0.006 0.000 1.998 248 K HA -0.276 4.044 4.320 0.000 0.000 0.228 248 K C 1.616 178.233 176.600 0.029 0.000 1.053 248 K CA 2.596 58.896 56.287 0.022 0.000 0.988 248 K CB -1.050 31.463 32.500 0.021 0.000 0.735 248 K HN -0.060 nan 8.250 nan 0.000 0.448 249 D N -0.369 120.036 120.400 0.009 0.000 2.347 249 D HA -0.178 4.462 4.640 0.000 0.000 0.208 249 D C 1.665 177.982 176.300 0.029 0.000 0.994 249 D CA 1.768 55.775 54.000 0.012 0.000 0.924 249 D CB -0.419 40.350 40.800 -0.052 0.000 0.892 249 D HN 0.647 nan 8.370 nan 0.000 0.471 250 T N -2.688 111.877 114.554 0.018 0.000 3.067 250 T HA 0.054 4.404 4.350 0.000 0.000 0.257 250 T C 1.503 176.257 174.700 0.090 0.000 1.105 250 T CA 0.207 62.343 62.100 0.060 0.000 1.104 250 T CB 0.029 68.951 68.868 0.090 0.000 0.925 250 T HN 0.093 nan 8.240 nan 0.000 0.498 251 L N -0.808 120.436 121.223 0.035 0.000 2.817 251 L HA 0.573 4.913 4.340 0.000 0.000 0.248 251 L C 0.908 177.948 176.870 0.284 0.000 1.133 251 L CA 0.053 54.874 54.840 -0.031 0.000 0.935 251 L CB 0.132 41.964 42.059 -0.378 0.000 1.266 251 L HN 0.180 nan 8.230 nan 0.000 0.535 252 M N 1.998 121.725 119.600 0.212 0.000 2.268 252 M HA 0.211 4.691 4.480 0.000 0.000 0.340 252 M C 1.214 177.587 176.300 0.122 0.000 1.099 252 M CA -0.469 54.934 55.300 0.171 0.000 1.053 252 M CB 0.770 33.457 32.600 0.144 0.000 1.284 252 M HN 0.124 nan 8.290 nan 0.000 0.410 253 I N 0.012 120.577 120.570 -0.009 0.000 2.231 253 I HA -0.288 3.882 4.170 0.000 0.000 0.251 253 I C 1.760 177.790 176.117 -0.146 0.000 1.076 253 I CA 2.104 63.198 61.300 -0.343 0.000 1.347 253 I CB -2.285 35.563 38.000 -0.252 0.000 1.038 253 I HN 0.651 nan 8.210 nan 0.000 0.429 254 S N 0.898 116.590 115.700 -0.013 0.000 2.493 254 S HA -0.088 4.382 4.470 0.000 0.000 0.243 254 S C 1.087 175.736 174.600 0.082 0.000 0.991 254 S CA 0.277 58.494 58.200 0.028 0.000 0.957 254 S CB -0.227 62.992 63.200 0.030 0.000 0.756 254 S HN 0.627 nan 8.310 nan 0.000 0.521 255 R N 0.428 121.021 120.500 0.153 0.000 2.664 255 R HA 0.379 4.719 4.340 0.000 0.000 0.286 255 R C -0.755 175.694 176.300 0.249 0.000 0.967 255 R CA -0.374 55.822 56.100 0.162 0.000 0.933 255 R CB 1.397 31.767 30.300 0.117 0.000 1.146 255 R HN 0.023 nan 8.270 nan 0.000 0.468 256 T N 4.828 119.437 114.554 0.092 0.000 2.997 256 T HA 0.205 4.555 4.350 0.000 0.000 0.311 256 T C -2.306 172.332 174.700 -0.105 0.000 1.079 256 T CA -1.399 60.703 62.100 0.003 0.000 0.982 256 T CB 0.552 69.418 68.868 -0.003 0.000 1.032 256 T HN 0.235 nan 8.240 nan 0.000 0.581 257 P HA 0.211 nan 4.420 nan 0.000 0.268 257 P C -0.310 176.858 177.300 -0.220 0.000 1.205 257 P CA -0.180 62.764 63.100 -0.260 0.000 0.771 257 P CB 0.593 32.071 31.700 -0.371 0.000 0.858 258 E N 2.017 122.090 120.200 -0.211 0.000 2.294 258 E HA 0.330 4.680 4.350 0.000 0.000 0.272 258 E C -1.532 174.950 176.600 -0.197 0.000 0.896 258 E CA -0.704 55.588 56.400 -0.180 0.000 0.802 258 E CB 1.208 30.830 29.700 -0.130 0.000 1.267 258 E HN 0.021 nan 8.360 nan 0.000 0.406 259 V N 3.546 123.340 119.914 -0.201 0.000 2.649 259 V HA 0.369 4.489 4.120 0.000 0.000 0.292 259 V C -0.184 175.878 176.094 -0.055 0.000 1.055 259 V CA 0.163 62.367 62.300 -0.160 0.000 1.023 259 V CB 1.781 33.557 31.823 -0.078 0.000 0.992 259 V HN 0.792 nan 8.190 nan 0.000 0.480 260 T N 3.666 118.283 114.554 0.105 0.000 2.840 260 T HA 0.245 4.595 4.350 0.000 0.000 0.287 260 T C -0.672 174.244 174.700 0.360 0.000 0.991 260 T CA -0.292 61.945 62.100 0.228 0.000 0.964 260 T CB 1.075 70.073 68.868 0.217 0.000 0.954 260 T HN 0.719 nan 8.240 nan 0.000 0.438 261 c N 4.981 123.880 118.600 0.499 0.000 2.285 261 c HA 0.740 5.310 4.570 0.000 0.000 0.335 261 c C 0.070 174.367 174.090 0.345 0.000 1.267 261 c CA -0.165 56.416 56.329 0.420 0.000 1.762 261 c CB -1.363 41.416 42.510 0.448 0.000 2.365 261 c HN 0.739 nan 8.230 nan 0.000 0.527 262 V N 6.426 126.487 119.914 0.245 0.000 2.715 262 V HA 0.670 4.790 4.120 0.000 0.000 0.310 262 V C -0.410 175.815 176.094 0.219 0.000 1.054 262 V CA -0.538 61.922 62.300 0.268 0.000 0.928 262 V CB 1.863 33.857 31.823 0.285 0.000 1.007 262 V HN 0.601 nan 8.190 nan 0.000 0.437 263 V N 4.318 124.367 119.914 0.224 0.000 2.524 263 V HA 0.536 4.656 4.120 0.000 0.000 0.297 263 V C -0.103 176.078 176.094 0.145 0.000 1.035 263 V CA -0.372 62.000 62.300 0.120 0.000 0.867 263 V CB 1.802 33.654 31.823 0.048 0.000 1.004 263 V HN 0.814 nan 8.190 nan 0.000 0.426 264 V N 0.907 120.901 119.914 0.133 0.000 3.352 264 V HA 0.736 4.856 4.120 0.000 0.000 0.299 264 V C 0.477 176.617 176.094 0.077 0.000 1.228 264 V CA -0.701 61.673 62.300 0.124 0.000 1.017 264 V CB 1.167 33.070 31.823 0.133 0.000 1.237 264 V HN 0.732 nan 8.190 nan 0.000 0.472 265 D N -0.940 119.497 120.400 0.062 0.000 2.792 265 D HA -0.138 4.502 4.640 0.000 0.000 0.231 265 D C -0.210 176.103 176.300 0.023 0.000 1.160 265 D CA 1.095 55.114 54.000 0.033 0.000 0.697 265 D CB -1.130 39.684 40.800 0.023 0.000 1.070 265 D HN 0.583 nan 8.370 nan 0.000 0.426 266 V N 1.002 120.946 119.914 0.050 0.000 2.408 266 V HA 0.226 4.346 4.120 0.000 0.000 0.267 266 V C 0.904 177.008 176.094 0.017 0.000 1.047 266 V CA -0.448 61.887 62.300 0.058 0.000 0.937 266 V CB 1.391 33.291 31.823 0.127 0.000 0.999 266 V HN 0.345 nan 8.190 nan 0.000 0.472 267 S N 4.245 119.948 115.700 0.004 0.000 2.560 267 S HA 0.021 4.491 4.470 0.000 0.000 0.276 267 S C 0.864 175.441 174.600 -0.040 0.000 1.350 267 S CA -0.227 57.961 58.200 -0.019 0.000 1.024 267 S CB 0.355 63.571 63.200 0.026 0.000 0.864 267 S HN 0.751 nan 8.310 nan 0.000 0.536 268 H N 0.308 119.395 119.070 0.029 0.000 2.553 268 H HA 0.159 4.715 4.556 -0.000 0.000 0.265 268 H C 0.764 176.148 175.328 0.093 0.000 0.964 268 H CA 0.436 56.504 56.048 0.034 0.000 1.156 268 H CB 0.325 30.031 29.762 -0.092 0.000 1.411 268 H HN 0.623 nan 8.280 nan 0.000 0.558 269 E N 0.043 120.331 120.200 0.147 0.000 2.452 269 E HA 0.038 4.388 4.350 0.000 0.000 0.197 269 E C -0.071 176.579 176.600 0.084 0.000 1.022 269 E CA 0.312 56.774 56.400 0.104 0.000 0.890 269 E CB 0.683 30.425 29.700 0.069 0.000 0.918 269 E HN 0.250 nan 8.360 nan 0.000 0.496 270 D N -0.864 119.588 120.400 0.087 0.000 3.256 270 D HA 0.100 4.740 4.640 0.000 0.000 0.332 270 D C -2.173 174.166 176.300 0.066 0.000 1.327 270 D CA -0.912 53.124 54.000 0.060 0.000 0.735 270 D CB 1.231 42.049 40.800 0.030 0.000 1.280 270 D HN -0.058 nan 8.370 nan 0.000 0.572 271 P HA -0.107 nan 4.420 nan 0.000 0.225 271 P C 0.589 177.880 177.300 -0.016 0.000 1.148 271 P CA 0.777 63.916 63.100 0.065 0.000 0.779 271 P CB 0.411 32.152 31.700 0.068 0.000 0.780 272 Q N 0.746 120.550 119.800 0.006 0.000 2.281 272 Q HA 0.171 4.511 4.340 0.000 0.000 0.267 272 Q C -1.089 174.906 176.000 -0.009 0.000 1.053 272 Q CA 0.262 56.067 55.803 0.003 0.000 0.905 272 Q CB 0.287 29.033 28.738 0.013 0.000 1.195 272 Q HN -0.087 nan 8.270 nan 0.000 0.398 273 V N 5.287 125.200 119.914 -0.002 0.000 2.588 273 V HA 0.379 4.499 4.120 0.000 0.000 0.304 273 V C -0.545 175.512 176.094 -0.062 0.000 1.042 273 V CA -0.716 61.540 62.300 -0.074 0.000 0.877 273 V CB 2.141 33.896 31.823 -0.113 0.000 0.996 273 V HN 0.650 nan 8.190 nan 0.000 0.425 274 K N 3.956 124.255 120.400 -0.167 0.000 2.274 274 K HA 0.600 4.920 4.320 0.000 0.000 0.262 274 K C -1.623 174.821 176.600 -0.259 0.000 0.961 274 K CA -0.435 55.804 56.287 -0.080 0.000 0.833 274 K CB 1.123 33.619 32.500 -0.007 0.000 1.102 274 K HN 0.450 nan 8.250 nan 0.000 0.436 275 F N 2.042 121.914 119.950 -0.131 0.000 2.422 275 F HA 0.397 4.924 4.527 -0.000 0.000 0.333 275 F C 0.291 175.937 175.800 -0.257 0.000 1.095 275 F CA -0.575 57.283 58.000 -0.237 0.000 1.038 275 F CB 1.458 40.318 39.000 -0.234 0.000 1.156 275 F HN 0.417 nan 8.300 nan 0.000 0.483 276 N N 1.890 120.525 118.700 -0.109 0.000 2.371 276 N HA 0.289 5.029 4.740 0.000 0.000 0.291 276 N C -1.861 173.704 175.510 0.092 0.000 1.053 276 N CA -0.742 52.324 53.050 0.026 0.000 0.870 276 N CB 1.766 40.418 38.487 0.276 0.000 1.503 276 N HN 0.498 nan 8.380 nan 0.000 0.485 277 W N 1.635 122.958 121.300 0.038 0.000 2.570 277 W HA 0.456 5.116 4.660 -0.000 0.000 0.337 277 W C -0.837 175.622 176.519 -0.101 0.000 1.067 277 W CA -0.521 56.894 57.345 0.116 0.000 1.229 277 W CB 1.010 30.471 29.460 0.002 0.000 1.355 277 W HN 0.389 nan 8.180 nan 0.000 0.555 278 Y N 1.816 122.274 120.300 0.265 0.000 2.333 278 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 278 Y C -0.230 175.689 175.900 0.032 0.000 1.033 278 Y CA -1.587 56.580 58.100 0.112 0.000 1.224 278 Y CB 0.539 39.045 38.460 0.077 0.000 1.120 278 Y HN -0.026 nan 8.280 nan 0.000 0.457 279 V N 3.514 123.447 119.914 0.032 0.000 2.439 279 V HA 0.007 4.128 4.120 0.000 0.000 0.271 279 V C 0.508 176.618 176.094 0.026 0.000 1.040 279 V CA -0.106 62.134 62.300 -0.100 0.000 1.002 279 V CB 0.566 32.301 31.823 -0.146 0.000 1.000 279 V HN 0.868 nan 8.190 nan 0.000 0.477 280 D N 4.654 125.097 120.400 0.071 0.000 2.733 280 D HA -0.188 4.452 4.640 0.000 0.000 0.228 280 D C 1.010 177.367 176.300 0.097 0.000 1.182 280 D CA 1.662 55.721 54.000 0.098 0.000 0.620 280 D CB -0.931 39.916 40.800 0.080 0.000 1.027 280 D HN 1.381 nan 8.370 nan 0.000 0.415 281 G N -1.208 107.675 108.800 0.139 0.000 2.370 281 G HA2 0.081 4.041 3.960 0.000 0.000 0.268 281 G HA3 0.081 4.041 3.960 0.000 0.000 0.268 281 G C 0.038 175.043 174.900 0.174 0.000 1.122 281 G CA 0.288 45.491 45.100 0.172 0.000 0.963 281 G HN 1.439 nan 8.290 nan 0.000 0.500 282 V N -2.973 117.037 119.914 0.160 0.000 3.077 282 V HA 0.876 4.996 4.120 0.000 0.000 0.299 282 V C -0.310 175.708 176.094 -0.126 0.000 1.276 282 V CA 0.482 62.804 62.300 0.038 0.000 0.993 282 V CB 1.869 33.700 31.823 0.012 0.000 1.076 282 V HN 2.045 nan 8.190 nan 0.000 0.434 283 Q N 2.359 122.050 119.800 -0.182 0.000 2.232 283 Q HA -0.116 4.224 4.340 0.000 0.000 0.281 283 Q C 0.412 176.111 176.000 -0.502 0.000 1.215 283 Q CA 0.664 56.321 55.803 -0.242 0.000 0.593 283 Q CB -0.933 27.703 28.738 -0.170 0.000 0.961 283 Q HN 2.374 nan 8.270 nan 0.000 0.341 284 V N -0.367 119.303 119.914 -0.405 0.000 2.220 284 V HA -0.256 3.864 4.120 0.000 0.000 0.250 284 V C 1.270 177.269 176.094 -0.158 0.000 1.056 284 V CA 2.379 64.464 62.300 -0.360 0.000 1.016 284 V CB -0.546 31.304 31.823 0.044 0.000 0.639 284 V HN 0.790 nan 8.190 nan 0.000 0.446 285 H N -1.367 117.633 119.070 -0.116 0.000 3.007 285 H HA 0.344 4.900 4.556 0.000 0.000 0.251 285 H C 1.471 176.781 175.328 -0.029 0.000 1.188 285 H CA 0.064 56.088 56.048 -0.040 0.000 1.017 285 H CB 0.050 29.812 29.762 0.000 0.000 1.805 285 H HN 0.486 nan 8.280 nan 0.000 0.659 286 N N 1.174 119.912 118.700 0.063 0.000 2.000 286 N HA 0.042 4.782 4.740 0.000 0.000 0.197 286 N C 0.536 176.075 175.510 0.049 0.000 1.076 286 N CA 2.128 55.204 53.050 0.043 0.000 0.869 286 N CB 0.113 38.594 38.487 -0.010 0.000 1.068 286 N HN 0.430 nan 8.380 nan 0.000 0.426 287 A N -2.053 120.772 122.820 0.008 0.000 3.092 287 A HA 0.515 4.835 4.320 0.000 0.000 0.281 287 A C -0.763 176.805 177.584 -0.026 0.000 1.016 287 A CA 0.122 52.163 52.037 0.006 0.000 0.556 287 A CB -0.319 18.690 19.000 0.014 0.000 1.597 287 A HN 0.314 nan 8.150 nan 0.000 0.752 288 K N -1.255 119.121 120.400 -0.040 0.000 3.456 288 K HA -0.141 4.179 4.320 0.000 0.000 0.297 288 K C 0.347 176.868 176.600 -0.131 0.000 1.371 288 K CA 1.700 57.939 56.287 -0.081 0.000 0.916 288 K CB -2.412 30.029 32.500 -0.100 0.000 1.413 288 K HN 1.906 nan 8.250 nan 0.000 0.474 289 T N -1.077 113.426 114.554 -0.085 0.000 2.865 289 T HA 0.630 4.980 4.350 0.000 0.000 0.302 289 T C -0.234 174.418 174.700 -0.080 0.000 1.078 289 T CA -0.241 61.807 62.100 -0.086 0.000 0.942 289 T CB 1.574 70.497 68.868 0.091 0.000 1.387 289 T HN 0.242 nan 8.240 nan 0.000 0.557 290 K N 1.298 121.659 120.400 -0.065 0.000 2.554 290 K HA 0.426 4.746 4.320 0.000 0.000 0.292 290 K C -3.216 173.306 176.600 -0.130 0.000 1.117 290 K CA -0.581 55.656 56.287 -0.083 0.000 1.080 290 K CB 1.664 34.114 32.500 -0.083 0.000 1.401 290 K HN 0.597 nan 8.250 nan 0.000 0.437 291 P HA 0.682 nan 4.420 nan 0.000 0.311 291 P C -2.085 175.162 177.300 -0.087 0.000 1.238 291 P CA -0.764 62.224 63.100 -0.187 0.000 1.285 291 P CB 2.273 33.745 31.700 -0.378 0.000 1.982 292 R N 0.026 120.490 120.500 -0.059 0.000 3.958 292 R HA 0.192 4.532 4.340 0.000 0.000 0.304 292 R C -0.763 175.522 176.300 -0.025 0.000 1.016 292 R CA -0.335 55.746 56.100 -0.031 0.000 1.222 292 R CB -1.103 29.181 30.300 -0.027 0.000 1.304 292 R HN 0.520 nan 8.270 nan 0.000 0.462 293 E N 1.996 122.159 120.200 -0.061 0.000 3.072 293 E HA -0.198 4.152 4.350 0.000 0.000 0.303 293 E C -0.904 175.672 176.600 -0.039 0.000 0.973 293 E CA 1.718 58.040 56.400 -0.130 0.000 1.009 293 E CB 0.466 29.997 29.700 -0.282 0.000 1.068 293 E HN 0.592 nan 8.360 nan 0.000 0.475 294 Q N 1.584 121.400 119.800 0.027 0.000 2.380 294 Q HA 0.101 4.441 4.340 0.000 0.000 0.245 294 Q C -1.267 174.916 176.000 0.305 0.000 0.893 294 Q CA -0.598 55.289 55.803 0.140 0.000 0.922 294 Q CB 1.654 30.474 28.738 0.137 0.000 1.432 294 Q HN 0.491 nan 8.270 nan 0.000 0.434 295 Q N 0.719 120.649 119.800 0.217 0.000 2.841 295 Q HA 0.242 4.582 4.340 0.000 0.000 0.198 295 Q C -0.911 175.073 176.000 -0.028 0.000 1.135 295 Q CA 1.162 57.065 55.803 0.166 0.000 1.167 295 Q CB 0.449 29.238 28.738 0.084 0.000 1.288 295 Q HN 0.617 nan 8.270 nan 0.000 0.670 296 Y N -2.094 118.256 120.300 0.083 0.000 1.718 296 Y HA -0.013 4.537 4.550 -0.000 0.000 0.182 296 Y C 0.922 176.845 175.900 0.039 0.000 1.638 296 Y CA 0.304 58.439 58.100 0.058 0.000 1.089 296 Y CB -0.769 37.728 38.460 0.061 0.000 4.406 296 Y HN 0.730 nan 8.280 nan 0.000 0.175 297 N N 0.795 119.689 118.700 0.323 0.000 2.300 297 N HA 0.042 4.782 4.740 0.000 0.000 0.179 297 N C 0.591 176.167 175.510 0.110 0.000 1.016 297 N CA 1.806 54.954 53.050 0.163 0.000 0.876 297 N CB 0.074 38.618 38.487 0.094 0.000 0.979 297 N HN 0.462 nan 8.380 nan 0.000 0.432 298 S N -4.279 111.495 115.700 0.125 0.000 4.412 298 S HA 0.002 4.472 4.470 0.000 0.000 0.067 298 S C -0.161 174.541 174.600 0.170 0.000 0.853 298 S CA -0.098 58.174 58.200 0.121 0.000 1.030 298 S CB -1.797 61.442 63.200 0.065 0.000 0.620 298 S HN 0.672 nan 8.310 nan 0.000 0.774 299 T N -0.382 114.220 114.554 0.080 0.000 2.883 299 T HA 0.764 5.114 4.350 0.000 0.000 0.296 299 T C -1.013 173.610 174.700 -0.127 0.000 1.117 299 T CA -0.530 61.505 62.100 -0.107 0.000 1.006 299 T CB 1.294 70.155 68.868 -0.012 0.000 1.191 299 T HN 0.156 nan 8.240 nan 0.000 0.508 300 Y N 0.860 121.074 120.300 -0.144 0.000 2.326 300 Y HA 0.698 5.248 4.550 0.000 0.000 0.324 300 Y C 0.991 176.941 175.900 0.082 0.000 1.291 300 Y CA -1.094 56.984 58.100 -0.036 0.000 1.348 300 Y CB 0.972 39.368 38.460 -0.107 0.000 1.294 300 Y HN 0.785 nan 8.280 nan 0.000 0.525 301 R N 0.763 121.490 120.500 0.380 0.000 2.574 301 R HA 0.753 5.093 4.340 0.000 0.000 0.288 301 R C -2.486 173.956 176.300 0.238 0.000 1.004 301 R CA -0.495 55.782 56.100 0.295 0.000 0.895 301 R CB 1.343 31.884 30.300 0.401 0.000 1.191 301 R HN 0.514 nan 8.270 nan 0.000 0.444 302 V N 4.625 124.673 119.914 0.224 0.000 2.709 302 V HA 0.506 4.626 4.120 0.000 0.000 0.308 302 V C -0.538 175.732 176.094 0.292 0.000 1.062 302 V CA -0.762 61.682 62.300 0.240 0.000 0.901 302 V CB 2.134 34.138 31.823 0.303 0.000 1.003 302 V HN 0.565 nan 8.190 nan 0.000 0.425 303 V N 1.958 121.961 119.914 0.148 0.000 2.769 303 V HA 0.813 4.933 4.120 0.000 0.000 0.312 303 V C -0.042 175.886 176.094 -0.278 0.000 1.058 303 V CA -0.576 61.754 62.300 0.050 0.000 0.952 303 V CB 1.899 33.750 31.823 0.048 0.000 1.019 303 V HN 0.849 nan 8.190 nan 0.000 0.445 304 S N 1.681 117.282 115.700 -0.166 0.000 2.736 304 S HA 0.627 5.097 4.470 0.000 0.000 0.285 304 S C -1.130 173.552 174.600 0.138 0.000 1.163 304 S CA -0.379 57.705 58.200 -0.193 0.000 1.025 304 S CB 1.362 64.409 63.200 -0.254 0.000 1.030 304 S HN 0.544 nan 8.310 nan 0.000 0.486 305 V N 5.520 125.414 119.914 -0.034 0.000 2.427 305 V HA 0.595 4.715 4.120 0.000 0.000 0.286 305 V C -0.434 175.470 176.094 -0.318 0.000 1.034 305 V CA -0.674 61.554 62.300 -0.121 0.000 0.893 305 V CB 1.338 33.102 31.823 -0.099 0.000 0.982 305 V HN 0.757 nan 8.190 nan 0.000 0.452 306 L N 5.256 126.171 121.223 -0.514 0.000 2.417 306 L HA 0.502 4.842 4.340 0.000 0.000 0.259 306 L C 0.329 176.970 176.870 -0.380 0.000 1.023 306 L CA 0.305 54.726 54.840 -0.698 0.000 0.901 306 L CB 1.381 42.600 42.059 -1.401 0.000 1.227 306 L HN 0.709 nan 8.230 nan 0.000 0.454 307 T N 3.712 118.114 114.554 -0.253 0.000 2.902 307 T HA 0.404 4.754 4.350 0.000 0.000 0.301 307 T C 0.158 174.778 174.700 -0.133 0.000 1.012 307 T CA 0.301 62.301 62.100 -0.166 0.000 1.151 307 T CB 0.729 69.527 68.868 -0.118 0.000 0.946 307 T HN 0.531 nan 8.240 nan 0.000 0.542 308 V N 2.210 122.072 119.914 -0.086 0.000 3.046 308 V HA 0.773 4.893 4.120 0.000 0.000 0.316 308 V C -0.390 175.700 176.094 -0.008 0.000 1.104 308 V CA -1.468 60.841 62.300 0.015 0.000 1.006 308 V CB 1.702 33.685 31.823 0.268 0.000 1.058 308 V HN 0.645 nan 8.190 nan 0.000 0.440 309 L N 2.286 123.560 121.223 0.085 0.000 2.410 309 L HA 0.422 4.762 4.340 0.000 0.000 0.273 309 L C 1.178 178.139 176.870 0.151 0.000 1.152 309 L CA 0.696 55.615 54.840 0.132 0.000 0.855 309 L CB 0.173 42.316 42.059 0.140 0.000 1.129 309 L HN 0.896 nan 8.230 nan 0.000 0.463 310 H N 1.626 120.765 119.070 0.115 0.000 2.446 310 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 310 H C 1.628 177.045 175.328 0.149 0.000 1.047 310 H CA 2.520 58.647 56.048 0.131 0.000 1.156 310 H CB -0.336 29.489 29.762 0.105 0.000 1.405 310 H HN 0.731 nan 8.280 nan 0.000 0.588 311 Q N 0.439 120.396 119.800 0.263 0.000 2.268 311 Q HA -0.261 4.079 4.340 0.000 0.000 0.213 311 Q C 1.897 177.981 176.000 0.140 0.000 0.995 311 Q CA 1.721 57.623 55.803 0.166 0.000 0.901 311 Q CB -0.431 28.380 28.738 0.121 0.000 0.921 311 Q HN 0.507 nan 8.270 nan 0.000 0.421 312 N N -0.067 118.739 118.700 0.177 0.000 2.000 312 N HA -0.224 4.516 4.740 0.000 0.000 0.197 312 N C 1.243 176.862 175.510 0.181 0.000 1.076 312 N CA 1.154 54.322 53.050 0.196 0.000 0.869 312 N CB -0.427 38.228 38.487 0.281 0.000 1.068 312 N HN 0.425 nan 8.380 nan 0.000 0.426 313 W N 2.192 123.548 121.300 0.093 0.000 2.462 313 W HA -0.171 4.489 4.660 0.000 0.000 0.261 313 W C 0.964 177.467 176.519 -0.026 0.000 1.210 313 W CA 0.920 58.240 57.345 -0.042 0.000 1.175 313 W CB -0.186 29.175 29.460 -0.165 0.000 1.137 313 W HN 0.261 nan 8.180 nan 0.000 0.599 314 L N -0.398 120.795 121.223 -0.051 0.000 2.145 314 L HA -0.087 4.253 4.340 0.000 0.000 0.201 314 L C 2.191 178.975 176.870 -0.143 0.000 1.075 314 L CA 0.957 55.734 54.840 -0.105 0.000 0.773 314 L CB -1.021 41.059 42.059 0.035 0.000 0.936 314 L HN -0.294 nan 8.230 nan 0.000 0.451 315 D N 0.361 120.721 120.400 -0.067 0.000 2.310 315 D HA -0.070 4.570 4.640 0.000 0.000 0.212 315 D C 1.410 177.646 176.300 -0.107 0.000 0.965 315 D CA 1.402 55.368 54.000 -0.057 0.000 0.879 315 D CB 0.301 41.099 40.800 -0.003 0.000 0.921 315 D HN 0.493 nan 8.370 nan 0.000 0.510 316 G N 1.334 110.019 108.800 -0.191 0.000 2.138 316 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 316 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 316 G C 0.156 174.998 174.900 -0.096 0.000 0.998 316 G CA -0.350 44.598 45.100 -0.253 0.000 0.668 316 G HN 0.215 nan 8.290 nan 0.000 0.516 317 K N 0.559 120.991 120.400 0.054 0.000 2.494 317 K HA 0.261 4.581 4.320 0.000 0.000 0.273 317 K C 0.512 177.321 176.600 0.349 0.000 0.970 317 K CA 0.505 56.919 56.287 0.211 0.000 0.963 317 K CB 0.480 33.160 32.500 0.300 0.000 0.913 317 K HN 0.493 nan 8.250 nan 0.000 0.502 318 E N 1.439 121.847 120.200 0.346 0.000 2.242 318 E HA 0.182 4.532 4.350 0.000 0.000 0.275 318 E C -1.133 175.893 176.600 0.710 0.000 1.002 318 E CA -0.634 56.025 56.400 0.432 0.000 0.841 318 E CB 0.831 30.669 29.700 0.230 0.000 1.109 318 E HN 0.273 nan 8.360 nan 0.000 0.394 319 Y N 1.495 121.950 120.300 0.259 0.000 2.334 319 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 319 Y C 0.097 176.185 175.900 0.313 0.000 0.960 319 Y CA -1.114 57.170 58.100 0.306 0.000 1.164 319 Y CB 1.152 39.802 38.460 0.316 0.000 1.155 319 Y HN 0.337 nan 8.280 nan 0.000 0.478 320 K N 2.426 123.084 120.400 0.429 0.000 2.206 320 K HA 0.639 4.959 4.320 0.000 0.000 0.264 320 K C -1.356 175.401 176.600 0.262 0.000 0.967 320 K CA -0.359 56.088 56.287 0.266 0.000 0.844 320 K CB 1.027 33.596 32.500 0.114 0.000 1.099 320 K HN 0.755 nan 8.250 nan 0.000 0.441 321 c N 5.872 124.451 118.600 -0.034 0.000 2.321 321 c HA 0.451 5.021 4.570 0.000 0.000 0.323 321 c C -0.911 172.961 174.090 -0.363 0.000 1.191 321 c CA -0.824 55.226 56.329 -0.465 0.000 1.455 321 c CB -0.575 41.567 42.510 -0.613 0.000 2.083 321 c HN 0.964 nan 8.230 nan 0.000 0.442 322 K N 5.340 125.542 120.400 -0.331 0.000 2.248 322 K HA 0.645 4.965 4.320 0.000 0.000 0.281 322 K C -0.995 175.410 176.600 -0.326 0.000 1.054 322 K CA -0.293 55.819 56.287 -0.292 0.000 0.903 322 K CB 0.890 33.236 32.500 -0.257 0.000 1.077 322 K HN 0.610 nan 8.250 nan 0.000 0.474 323 V N 3.353 123.060 119.914 -0.346 0.000 2.513 323 V HA 0.372 4.492 4.120 0.000 0.000 0.299 323 V C -0.702 175.201 176.094 -0.318 0.000 1.035 323 V CA -0.746 61.283 62.300 -0.451 0.000 0.889 323 V CB 1.832 33.351 31.823 -0.506 0.000 0.988 323 V HN 0.901 nan 8.190 nan 0.000 0.440 324 S N 4.379 119.895 115.700 -0.306 0.000 2.526 324 S HA 0.672 5.142 4.470 0.000 0.000 0.293 324 S C -0.704 173.791 174.600 -0.174 0.000 1.092 324 S CA -0.848 57.239 58.200 -0.189 0.000 0.980 324 S CB 1.744 64.870 63.200 -0.123 0.000 1.048 324 S HN 0.835 nan 8.310 nan 0.000 0.483 325 N N 0.703 119.330 118.700 -0.121 0.000 2.666 325 N HA 0.082 4.822 4.740 0.000 0.000 0.260 325 N C 0.002 175.477 175.510 -0.059 0.000 1.077 325 N CA -0.447 52.549 53.050 -0.090 0.000 1.026 325 N CB 1.005 39.432 38.487 -0.101 0.000 1.653 325 N HN 0.250 nan 8.380 nan 0.000 0.533 326 K N 1.680 122.059 120.400 -0.036 0.000 2.259 326 K HA -0.159 4.161 4.320 0.000 0.000 0.206 326 K C 1.536 178.121 176.600 -0.024 0.000 1.044 326 K CA 1.663 57.937 56.287 -0.023 0.000 0.931 326 K CB -0.482 32.014 32.500 -0.008 0.000 0.726 326 K HN 0.652 nan 8.250 nan 0.000 0.467 327 A N 0.183 122.987 122.820 -0.027 0.000 2.119 327 A HA -0.006 4.314 4.320 0.000 0.000 0.216 327 A C 0.621 178.183 177.584 -0.038 0.000 1.152 327 A CA 0.381 52.403 52.037 -0.026 0.000 0.708 327 A CB 0.065 19.052 19.000 -0.022 0.000 0.805 327 A HN 0.045 nan 8.150 nan 0.000 0.460 328 L N 1.042 122.234 121.223 -0.051 0.000 2.262 328 L HA 0.259 4.599 4.340 0.000 0.000 0.288 328 L C -1.350 175.488 176.870 -0.053 0.000 1.035 328 L CA -1.621 53.183 54.840 -0.060 0.000 0.820 328 L CB 0.688 42.696 42.059 -0.084 0.000 1.204 328 L HN 0.124 nan 8.230 nan 0.000 0.424 329 P HA -0.162 nan 4.420 nan 0.000 0.220 329 P C 0.287 177.560 177.300 -0.045 0.000 1.142 329 P CA 1.039 64.115 63.100 -0.040 0.000 0.801 329 P CB 0.763 32.441 31.700 -0.037 0.000 0.764 330 A N -2.207 120.579 122.820 -0.057 0.000 2.557 330 A HA 0.660 4.980 4.320 0.000 0.000 0.292 330 A C -3.008 174.526 177.584 -0.083 0.000 1.139 330 A CA -1.356 50.643 52.037 -0.063 0.000 0.665 330 A CB 0.324 19.288 19.000 -0.060 0.000 1.285 330 A HN -0.217 nan 8.150 nan 0.000 0.433 331 P HA 0.570 nan 4.420 nan 0.000 0.282 331 P C -0.870 176.345 177.300 -0.141 0.000 1.286 331 P CA 0.042 63.067 63.100 -0.125 0.000 0.777 331 P CB 0.285 31.910 31.700 -0.125 0.000 1.184 332 I N -0.878 119.587 120.570 -0.175 0.000 2.686 332 I HA 0.388 4.558 4.170 0.000 0.000 0.295 332 I C -0.161 175.835 176.117 -0.201 0.000 1.114 332 I CA -0.606 60.586 61.300 -0.179 0.000 1.038 332 I CB 2.453 40.337 38.000 -0.194 0.000 1.238 332 I HN 0.124 nan 8.210 nan 0.000 0.420 333 E N 5.433 125.525 120.200 -0.179 0.000 2.220 333 E HA 0.393 4.743 4.350 0.000 0.000 0.256 333 E C -1.303 175.214 176.600 -0.140 0.000 0.881 333 E CA -0.792 55.500 56.400 -0.180 0.000 0.766 333 E CB 2.005 31.603 29.700 -0.169 0.000 1.187 333 E HN 0.378 nan 8.360 nan 0.000 0.419 334 K N 2.104 122.427 120.400 -0.128 0.000 2.270 334 K HA 0.476 4.796 4.320 0.000 0.000 0.255 334 K C -0.692 175.909 176.600 0.002 0.000 0.936 334 K CA -0.694 55.549 56.287 -0.074 0.000 0.809 334 K CB 2.287 34.732 32.500 -0.090 0.000 1.131 334 K HN 0.293 nan 8.250 nan 0.000 0.427 335 T N 2.364 116.942 114.554 0.039 0.000 2.812 335 T HA 0.434 4.784 4.350 0.000 0.000 0.282 335 T C -0.639 174.149 174.700 0.148 0.000 0.990 335 T CA -0.611 61.559 62.100 0.117 0.000 0.960 335 T CB 0.998 69.924 68.868 0.096 0.000 0.948 335 T HN 0.405 nan 8.240 nan 0.000 0.438 336 I N 3.116 123.824 120.570 0.230 0.000 2.474 336 I HA 0.717 4.887 4.170 0.000 0.000 0.294 336 I C -0.387 175.936 176.117 0.343 0.000 1.005 336 I CA 0.072 61.518 61.300 0.243 0.000 1.113 336 I CB 1.455 39.578 38.000 0.206 0.000 1.289 336 I HN 0.806 nan 8.210 nan 0.000 0.436 337 S N 5.636 121.525 115.700 0.315 0.000 2.752 337 S HA 0.568 5.038 4.470 0.000 0.000 0.284 337 S C -1.127 173.427 174.600 -0.077 0.000 1.189 337 S CA -1.064 57.196 58.200 0.100 0.000 0.835 337 S CB 1.349 64.551 63.200 0.003 0.000 1.192 337 S HN 0.662 nan 8.310 nan 0.000 0.506 338 K N 0.748 120.799 120.400 -0.582 0.000 2.206 338 K HA 0.677 4.997 4.320 0.000 0.000 0.264 338 K C 0.117 176.631 176.600 -0.144 0.000 0.967 338 K CA -0.474 55.581 56.287 -0.385 0.000 0.844 338 K CB 1.406 33.456 32.500 -0.750 0.000 1.099 338 K HN 0.913 nan 8.250 nan 0.000 0.441 339 A N 4.314 127.134 122.820 -0.001 0.000 2.630 339 A HA -0.083 4.237 4.320 0.000 0.000 0.231 339 A C -0.241 177.409 177.584 0.109 0.000 1.023 339 A CA 0.558 52.647 52.037 0.086 0.000 0.773 339 A CB -0.045 19.040 19.000 0.143 0.000 0.923 339 A HN 0.725 nan 8.150 nan 0.000 0.497 340 K N 1.455 121.916 120.400 0.101 0.000 2.297 340 K HA 0.580 4.900 4.320 0.000 0.000 0.286 340 K C 0.284 176.909 176.600 0.041 0.000 1.053 340 K CA 0.620 56.934 56.287 0.044 0.000 0.940 340 K CB 0.503 33.017 32.500 0.023 0.000 1.019 340 K HN 1.740 nan 8.250 nan 0.000 0.475 341 G N 1.985 110.737 108.800 -0.080 0.000 2.307 341 G HA2 -0.045 3.915 3.960 0.000 0.000 0.348 341 G HA3 -0.045 3.915 3.960 0.000 0.000 0.348 341 G C -1.500 173.206 174.900 -0.322 0.000 1.603 341 G CA -1.135 43.794 45.100 -0.284 0.000 0.961 341 G HN 0.586 nan 8.290 nan 0.000 0.686 342 Q N 0.931 120.548 119.800 -0.306 0.000 2.295 342 Q HA 0.540 4.880 4.340 0.000 0.000 0.259 342 Q C -2.303 173.562 176.000 -0.226 0.000 0.976 342 Q CA -1.536 54.146 55.803 -0.202 0.000 0.923 342 Q CB 0.966 29.628 28.738 -0.127 0.000 1.185 342 Q HN 0.276 nan 8.270 nan 0.000 0.410 343 P HA -0.119 nan 4.420 nan 0.000 0.263 343 P C -0.675 176.676 177.300 0.086 0.000 1.168 343 P CA 0.543 63.672 63.100 0.048 0.000 0.759 343 P CB 0.499 32.232 31.700 0.054 0.000 0.782 344 R N 1.738 122.371 120.500 0.222 0.000 2.758 344 R HA 0.387 4.727 4.340 0.000 0.000 0.265 344 R C -0.140 176.328 176.300 0.280 0.000 1.016 344 R CA -0.955 55.269 56.100 0.208 0.000 1.040 344 R CB 0.927 31.347 30.300 0.201 0.000 1.152 344 R HN 0.341 nan 8.270 nan 0.000 0.503 345 E N 2.321 122.638 120.200 0.195 0.000 2.105 345 E HA 0.184 4.534 4.350 0.000 0.000 0.285 345 E C -2.250 174.428 176.600 0.129 0.000 1.055 345 E CA -2.385 54.119 56.400 0.173 0.000 0.843 345 E CB 0.803 30.573 29.700 0.118 0.000 1.067 345 E HN 0.106 nan 8.360 nan 0.000 0.398 346 P HA -0.088 nan 4.420 nan 0.000 0.238 346 P C -0.924 176.260 177.300 -0.193 0.000 1.434 346 P CA 0.331 63.361 63.100 -0.117 0.000 1.292 346 P CB -0.194 31.391 31.700 -0.192 0.000 1.804 347 Q N 0.844 120.541 119.800 -0.172 0.000 2.315 347 Q HA 0.192 4.532 4.340 0.000 0.000 0.289 347 Q C -0.182 175.411 176.000 -0.678 0.000 1.044 347 Q CA 0.209 55.856 55.803 -0.261 0.000 0.920 347 Q CB 0.518 29.206 28.738 -0.084 0.000 1.214 347 Q HN 0.153 nan 8.270 nan 0.000 0.392 348 V N 3.875 123.343 119.914 -0.742 0.000 2.524 348 V HA 0.350 4.470 4.120 0.000 0.000 0.297 348 V C -1.408 174.340 176.094 -0.575 0.000 1.035 348 V CA -0.895 60.964 62.300 -0.734 0.000 0.867 348 V CB 0.485 32.075 31.823 -0.388 0.000 1.004 348 V HN 0.574 nan 8.190 nan 0.000 0.426 349 Y N 1.316 121.546 120.300 -0.116 0.000 2.536 349 Y HA 0.803 5.353 4.550 -0.000 0.000 0.347 349 Y C 0.565 176.439 175.900 -0.043 0.000 1.000 349 Y CA -1.510 56.552 58.100 -0.064 0.000 1.051 349 Y CB 1.744 40.172 38.460 -0.053 0.000 1.259 349 Y HN 0.576 nan 8.280 nan 0.000 0.468 350 T N 1.861 116.515 114.554 0.166 0.000 2.895 350 T HA 0.754 5.104 4.350 0.000 0.000 0.283 350 T C -0.964 173.837 174.700 0.168 0.000 1.014 350 T CA -0.694 61.494 62.100 0.146 0.000 1.037 350 T CB 1.420 70.378 68.868 0.150 0.000 1.006 350 T HN 0.305 nan 8.240 nan 0.000 0.468 351 L N 3.542 124.865 121.223 0.167 0.000 2.381 351 L HA 0.512 4.852 4.340 0.000 0.000 0.274 351 L C -2.518 174.396 176.870 0.072 0.000 0.988 351 L CA -2.008 52.912 54.840 0.134 0.000 0.824 351 L CB 2.021 44.166 42.059 0.143 0.000 1.263 351 L HN 0.440 nan 8.230 nan 0.000 0.410 352 P HA 0.338 nan 4.420 nan 0.000 0.279 352 P C -2.536 174.744 177.300 -0.033 0.000 1.239 352 P CA -1.641 61.471 63.100 0.021 0.000 0.789 352 P CB -0.110 31.757 31.700 0.279 0.000 0.933 353 P HA -0.071 nan 4.420 nan 0.000 0.264 353 P C 0.149 177.446 177.300 -0.004 0.000 1.173 353 P CA 0.416 63.441 63.100 -0.126 0.000 0.761 353 P CB 0.157 31.724 31.700 -0.221 0.000 0.794 354 S N 2.300 117.996 115.700 -0.006 0.000 2.531 354 S HA 0.051 4.521 4.470 0.000 0.000 0.279 354 S C 1.625 176.244 174.600 0.032 0.000 1.305 354 S CA -0.602 57.610 58.200 0.020 0.000 1.058 354 S CB 0.164 63.368 63.200 0.007 0.000 0.899 354 S HN 0.342 nan 8.310 nan 0.000 0.493 355 R N 3.842 124.372 120.500 0.050 0.000 2.133 355 R HA -0.179 4.161 4.340 0.000 0.000 0.245 355 R C 1.294 177.617 176.300 0.038 0.000 1.137 355 R CA 1.787 57.921 56.100 0.056 0.000 0.947 355 R CB -0.964 29.367 30.300 0.052 0.000 0.865 355 R HN 0.636 nan 8.270 nan 0.000 0.437 356 E N 0.839 121.054 120.200 0.025 0.000 2.253 356 E HA -0.255 4.095 4.350 0.000 0.000 0.202 356 E C 1.748 178.355 176.600 0.012 0.000 1.014 356 E CA 1.470 57.880 56.400 0.016 0.000 0.823 356 E CB -0.219 29.486 29.700 0.010 0.000 0.736 356 E HN 0.652 nan 8.360 nan 0.000 0.478 357 E N -0.308 119.899 120.200 0.011 0.000 2.140 357 E HA -0.059 4.291 4.350 0.000 0.000 0.191 357 E C 1.837 178.446 176.600 0.015 0.000 0.973 357 E CA 0.042 56.443 56.400 0.001 0.000 0.829 357 E CB 0.106 29.794 29.700 -0.019 0.000 0.781 357 E HN 0.006 nan 8.360 nan 0.000 0.466 358 M N 1.021 120.643 119.600 0.037 0.000 2.201 358 M HA -0.259 4.221 4.480 0.000 0.000 0.251 358 M C 2.353 178.684 176.300 0.051 0.000 1.090 358 M CA 1.829 57.167 55.300 0.065 0.000 1.063 358 M CB -1.683 30.967 32.600 0.083 0.000 1.360 358 M HN 0.231 nan 8.290 nan 0.000 0.401 359 T N 0.275 114.849 114.554 0.033 0.000 2.595 359 T HA -0.138 4.212 4.350 0.000 0.000 0.264 359 T C 1.036 175.750 174.700 0.023 0.000 1.058 359 T CA 1.168 63.283 62.100 0.026 0.000 1.166 359 T CB 0.071 68.949 68.868 0.017 0.000 0.863 359 T HN 0.405 nan 8.240 nan 0.000 0.415 360 K N 1.600 122.008 120.400 0.014 0.000 2.296 360 K HA -0.057 4.263 4.320 0.000 0.000 0.259 360 K C 1.221 177.831 176.600 0.017 0.000 1.000 360 K CA 0.642 56.935 56.287 0.009 0.000 0.844 360 K CB 0.047 32.545 32.500 -0.003 0.000 1.008 360 K HN 0.539 nan 8.250 nan 0.000 0.532 361 N N 0.958 119.665 118.700 0.012 0.000 2.322 361 N HA -0.049 4.691 4.740 0.000 0.000 0.194 361 N C -0.490 175.033 175.510 0.022 0.000 1.126 361 N CA 0.369 53.431 53.050 0.020 0.000 0.845 361 N CB 0.504 39.000 38.487 0.015 0.000 0.976 361 N HN 0.400 nan 8.380 nan 0.000 0.475 362 Q N 0.461 120.267 119.800 0.009 0.000 2.295 362 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 362 Q C -1.153 174.828 176.000 -0.032 0.000 1.010 362 Q CA -0.848 54.953 55.803 -0.003 0.000 0.856 362 Q CB 3.238 31.964 28.738 -0.020 0.000 1.349 362 Q HN 0.097 nan 8.270 nan 0.000 0.412 363 V N -1.180 118.698 119.914 -0.059 0.000 2.975 363 V HA 0.694 4.814 4.120 0.000 0.000 0.318 363 V C -0.136 175.837 176.094 -0.200 0.000 1.077 363 V CA -0.657 61.566 62.300 -0.129 0.000 1.000 363 V CB 2.018 33.724 31.823 -0.196 0.000 1.066 363 V HN 0.699 nan 8.190 nan 0.000 0.452 364 S N 2.850 118.424 115.700 -0.210 0.000 2.592 364 S HA 0.511 4.981 4.470 0.000 0.000 0.305 364 S C -0.330 174.101 174.600 -0.282 0.000 1.118 364 S CA -0.233 57.835 58.200 -0.220 0.000 1.075 364 S CB -0.132 62.982 63.200 -0.144 0.000 1.107 364 S HN 0.605 nan 8.310 nan 0.000 0.503 365 L N 3.761 124.748 121.223 -0.392 0.000 2.407 365 L HA 0.207 4.547 4.340 0.000 0.000 0.282 365 L C 0.606 177.328 176.870 -0.247 0.000 1.110 365 L CA 0.442 55.039 54.840 -0.405 0.000 0.863 365 L CB 0.342 42.100 42.059 -0.501 0.000 1.207 365 L HN 0.450 nan 8.230 nan 0.000 0.454 366 T N 2.361 116.905 114.554 -0.016 0.000 2.929 366 T HA 0.536 4.886 4.350 0.000 0.000 0.284 366 T C -0.556 174.362 174.700 0.364 0.000 1.014 366 T CA -0.498 61.718 62.100 0.193 0.000 1.051 366 T CB 1.108 70.085 68.868 0.181 0.000 1.028 366 T HN 0.743 nan 8.240 nan 0.000 0.485 367 c N 3.548 122.405 118.600 0.427 0.000 2.642 367 c HA 0.839 5.409 4.570 0.000 0.000 0.344 367 c C -1.098 173.004 174.090 0.019 0.000 1.110 367 c CA -1.376 55.065 56.329 0.186 0.000 1.298 367 c CB -0.682 41.828 42.510 0.000 0.000 1.827 367 c HN 0.927 nan 8.230 nan 0.000 0.467 368 L N 3.674 124.798 121.223 -0.165 0.000 2.342 368 L HA 0.988 5.328 4.340 0.000 0.000 0.271 368 L C -0.684 175.880 176.870 -0.510 0.000 1.008 368 L CA -0.619 53.960 54.840 -0.436 0.000 0.818 368 L CB 1.747 43.296 42.059 -0.849 0.000 1.296 368 L HN 0.603 nan 8.230 nan 0.000 0.427 369 V N 2.343 121.951 119.914 -0.509 0.000 2.357 369 V HA 0.599 4.719 4.120 0.000 0.000 0.284 369 V C 0.075 175.877 176.094 -0.486 0.000 1.018 369 V CA -0.550 61.373 62.300 -0.627 0.000 0.841 369 V CB 0.648 31.972 31.823 -0.832 0.000 0.991 369 V HN 0.968 nan 8.190 nan 0.000 0.437 370 K N 3.023 123.167 120.400 -0.427 0.000 2.306 370 K HA 0.672 4.992 4.320 0.000 0.000 0.236 370 K C 0.871 177.513 176.600 0.070 0.000 1.013 370 K CA -0.072 56.158 56.287 -0.095 0.000 0.857 370 K CB 1.772 34.191 32.500 -0.134 0.000 1.214 370 K HN 1.014 nan 8.250 nan 0.000 0.449 371 G N 2.606 111.568 108.800 0.270 0.000 2.424 371 G HA2 -0.244 3.716 3.960 0.000 0.000 0.294 371 G HA3 -0.244 3.716 3.960 0.000 0.000 0.294 371 G C -0.445 174.676 174.900 0.368 0.000 0.939 371 G CA 1.156 46.428 45.100 0.287 0.000 1.143 371 G HN 0.445 nan 8.290 nan 0.000 0.507 372 F N -1.636 118.371 119.950 0.095 0.000 2.618 372 F HA 0.922 5.449 4.527 -0.000 0.000 0.332 372 F C -0.693 175.260 175.800 0.255 0.000 1.061 372 F CA -4.232 53.809 58.000 0.069 0.000 0.974 372 F CB 1.232 40.082 39.000 -0.250 0.000 1.310 372 F HN 0.219 nan 8.300 nan 0.000 0.491 373 Y N 1.116 121.493 120.300 0.128 0.000 2.424 373 Y HA 0.587 5.137 4.550 0.000 0.000 0.323 373 Y C -3.273 172.781 175.900 0.257 0.000 1.174 373 Y CA -2.580 55.570 58.100 0.082 0.000 1.060 373 Y CB 2.230 40.698 38.460 0.014 0.000 1.314 373 Y HN 0.451 nan 8.280 nan 0.000 0.439 374 P HA 0.320 nan 4.420 nan 0.000 0.297 374 P C 0.405 177.627 177.300 -0.130 0.000 1.307 374 P CA 0.164 63.223 63.100 -0.069 0.000 0.773 374 P CB 0.988 32.661 31.700 -0.046 0.000 1.265 375 S N -1.735 113.799 115.700 -0.277 0.000 2.392 375 S HA -0.193 4.277 4.470 0.000 0.000 0.232 375 S C 0.232 174.626 174.600 -0.343 0.000 1.041 375 S CA 1.267 59.011 58.200 -0.759 0.000 1.026 375 S CB -1.647 61.040 63.200 -0.855 0.000 0.845 375 S HN 0.474 nan 8.310 nan 0.000 0.465 376 D N 1.863 122.203 120.400 -0.100 0.000 2.571 376 D HA 0.512 5.152 4.640 0.000 0.000 0.231 376 D C -0.012 176.366 176.300 0.129 0.000 1.133 376 D CA 0.625 54.640 54.000 0.025 0.000 0.862 376 D CB 0.181 41.048 40.800 0.112 0.000 1.179 376 D HN 0.515 nan 8.370 nan 0.000 0.474 377 I N -0.985 119.654 120.570 0.116 0.000 1.893 377 I HA 0.425 4.595 4.170 0.000 0.000 0.319 377 I C -2.097 174.068 176.117 0.080 0.000 2.820 377 I CA -0.389 61.019 61.300 0.180 0.000 0.966 377 I CB 0.338 38.551 38.000 0.355 0.000 2.159 377 I HN 0.558 nan 8.210 nan 0.000 0.682 378 A N 5.162 128.008 122.820 0.043 0.000 2.539 378 A HA 0.927 5.247 4.320 0.000 0.000 0.296 378 A C -1.849 175.712 177.584 -0.039 0.000 1.073 378 A CA -0.507 51.536 52.037 0.010 0.000 0.700 378 A CB 2.086 21.093 19.000 0.012 0.000 1.296 378 A HN 0.658 nan 8.150 nan 0.000 0.405 379 V N 0.575 120.475 119.914 -0.022 0.000 3.007 379 V HA 0.698 4.818 4.120 0.000 0.000 0.311 379 V C -0.391 175.683 176.094 -0.032 0.000 1.120 379 V CA -0.560 61.678 62.300 -0.104 0.000 0.980 379 V CB 1.933 33.676 31.823 -0.133 0.000 1.033 379 V HN 1.064 nan 8.190 nan 0.000 0.429 380 E N 0.960 121.007 120.200 -0.255 0.000 2.460 380 E HA 0.615 4.965 4.350 0.000 0.000 0.277 380 E C -2.092 174.101 176.600 -0.677 0.000 1.010 380 E CA -0.724 55.508 56.400 -0.281 0.000 0.838 380 E CB 2.651 32.295 29.700 -0.094 0.000 1.448 380 E HN 0.576 nan 8.360 nan 0.000 0.462 381 W N 0.865 121.872 121.300 -0.488 0.000 2.830 381 W HA 0.386 5.047 4.660 0.001 0.000 0.335 381 W C -0.789 175.573 176.519 -0.262 0.000 1.043 381 W CA -0.412 56.685 57.345 -0.414 0.000 1.239 381 W CB 1.459 30.546 29.460 -0.623 0.000 1.378 381 W HN 0.250 nan 8.180 nan 0.000 0.456 382 E N 0.839 121.087 120.200 0.080 0.000 2.199 382 E HA 0.306 4.656 4.350 0.000 0.000 0.269 382 E C 0.642 177.384 176.600 0.238 0.000 0.899 382 E CA -0.388 56.080 56.400 0.114 0.000 0.772 382 E CB 2.124 31.886 29.700 0.103 0.000 1.155 382 E HN 0.386 nan 8.360 nan 0.000 0.408 383 S N 2.859 118.735 115.700 0.294 0.000 2.371 383 S HA -0.098 4.372 4.470 0.000 0.000 0.221 383 S C 1.067 175.872 174.600 0.342 0.000 1.036 383 S CA 1.064 59.621 58.200 0.596 0.000 0.965 383 S CB -0.093 63.432 63.200 0.541 0.000 0.845 383 S HN 0.712 nan 8.310 nan 0.000 0.475 384 N N -0.076 118.744 118.700 0.201 0.000 2.994 384 N HA 0.192 4.932 4.740 0.000 0.000 0.287 384 N C 1.583 177.149 175.510 0.094 0.000 0.846 384 N CA 0.717 53.839 53.050 0.120 0.000 1.256 384 N CB -0.344 38.191 38.487 0.080 0.000 1.330 384 N HN 0.460 nan 8.380 nan 0.000 1.205 385 G N -0.115 108.735 108.800 0.083 0.000 2.649 385 G HA2 0.198 4.158 3.960 0.000 0.000 0.199 385 G HA3 0.198 4.158 3.960 0.000 0.000 0.199 385 G C 0.194 175.134 174.900 0.066 0.000 1.085 385 G CA 0.031 45.169 45.100 0.062 0.000 0.804 385 G HN 0.153 nan 8.290 nan 0.000 0.671 386 Q N 1.274 121.120 119.800 0.076 0.000 2.256 386 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 386 Q C -2.474 173.575 176.000 0.081 0.000 0.936 386 Q CA -1.902 53.944 55.803 0.071 0.000 0.903 386 Q CB 2.641 31.419 28.738 0.066 0.000 1.263 386 Q HN 0.179 nan 8.270 nan 0.000 0.440 387 P HA 0.172 nan 4.420 nan 0.000 0.280 387 P C -0.811 176.508 177.300 0.033 0.000 1.272 387 P CA -0.460 62.668 63.100 0.047 0.000 0.819 387 P CB 1.155 32.880 31.700 0.041 0.000 1.122 388 E N 0.661 120.851 120.200 -0.015 0.000 2.248 388 E HA 0.158 4.508 4.350 0.000 0.000 0.272 388 E C 0.615 177.247 176.600 0.053 0.000 1.008 388 E CA -0.553 55.829 56.400 -0.030 0.000 0.856 388 E CB 1.084 30.686 29.700 -0.164 0.000 1.120 388 E HN 0.392 nan 8.360 nan 0.000 0.397 389 N N 1.622 120.363 118.700 0.069 0.000 2.187 389 N HA -0.099 4.641 4.740 0.000 0.000 0.190 389 N C 0.096 175.709 175.510 0.172 0.000 1.052 389 N CA 0.654 53.771 53.050 0.112 0.000 0.863 389 N CB 0.003 38.522 38.487 0.055 0.000 1.041 389 N HN 0.385 nan 8.380 nan 0.000 0.447 390 N N -0.251 118.494 118.700 0.075 0.000 2.412 390 N HA 0.071 4.811 4.740 0.000 0.000 0.254 390 N C -1.359 174.237 175.510 0.144 0.000 1.232 390 N CA 0.913 53.988 53.050 0.042 0.000 0.880 390 N CB 0.151 38.616 38.487 -0.037 0.000 1.076 390 N HN 0.412 nan 8.380 nan 0.000 0.458 391 Y N -0.001 120.193 120.300 -0.178 0.000 2.935 391 Y HA 0.086 4.636 4.550 -0.000 0.000 0.410 391 Y C -2.322 173.528 175.900 -0.083 0.000 1.069 391 Y CA -1.217 56.752 58.100 -0.219 0.000 1.769 391 Y CB -0.225 38.002 38.460 -0.388 0.000 1.651 391 Y HN 0.291 nan 8.280 nan 0.000 0.619 392 K N 1.707 121.966 120.400 -0.235 0.000 2.495 392 K HA 0.890 5.210 4.320 0.000 0.000 0.268 392 K C -1.394 175.176 176.600 -0.050 0.000 1.008 392 K CA -0.612 55.502 56.287 -0.287 0.000 0.882 392 K CB 2.237 34.644 32.500 -0.155 0.000 1.443 392 K HN 0.865 nan 8.250 nan 0.000 0.447 393 T N 0.288 114.814 114.554 -0.046 0.000 2.916 393 T HA 0.375 4.725 4.350 0.000 0.000 0.305 393 T C -0.354 174.370 174.700 0.041 0.000 1.119 393 T CA -0.827 61.317 62.100 0.073 0.000 1.008 393 T CB 1.719 70.644 68.868 0.095 0.000 1.129 393 T HN 0.676 nan 8.240 nan 0.000 0.480 394 T N 0.610 115.219 114.554 0.091 0.000 2.874 394 T HA 0.638 4.988 4.350 0.000 0.000 0.281 394 T C -2.611 172.104 174.700 0.025 0.000 0.994 394 T CA -1.731 60.405 62.100 0.060 0.000 1.015 394 T CB 0.686 69.624 68.868 0.118 0.000 1.028 394 T HN 0.377 nan 8.240 nan 0.000 0.523 395 P HA 0.391 nan 4.420 nan 0.000 0.281 395 P C -2.793 174.430 177.300 -0.128 0.000 1.249 395 P CA -1.861 61.188 63.100 -0.085 0.000 0.810 395 P CB -0.368 31.273 31.700 -0.099 0.000 1.008 396 P HA 0.035 nan 4.420 nan 0.000 0.266 396 P C -0.540 176.528 177.300 -0.387 0.000 1.193 396 P CA 0.400 63.245 63.100 -0.425 0.000 0.770 396 P CB 0.262 31.349 31.700 -1.021 0.000 0.836 397 V N 3.758 123.512 119.914 -0.268 0.000 2.656 397 V HA 0.217 4.337 4.120 0.000 0.000 0.307 397 V C -0.163 175.989 176.094 0.097 0.000 1.051 397 V CA -0.923 61.254 62.300 -0.206 0.000 0.893 397 V CB 1.994 33.463 31.823 -0.590 0.000 0.999 397 V HN 0.356 nan 8.190 nan 0.000 0.426 398 L N 4.243 125.554 121.223 0.147 0.000 2.385 398 L HA 0.378 4.718 4.340 0.000 0.000 0.281 398 L C 0.007 176.840 176.870 -0.061 0.000 1.106 398 L CA 0.443 55.246 54.840 -0.063 0.000 0.856 398 L CB 0.174 42.169 42.059 -0.106 0.000 1.186 398 L HN 0.651 nan 8.230 nan 0.000 0.453 399 D N 2.227 122.621 120.400 -0.011 0.000 2.302 399 D HA 0.136 4.776 4.640 0.000 0.000 0.248 399 D C 0.968 177.322 176.300 0.091 0.000 1.094 399 D CA 0.079 54.193 54.000 0.190 0.000 0.897 399 D CB 1.699 42.735 40.800 0.393 0.000 1.200 399 D HN 0.659 nan 8.370 nan 0.000 0.429 400 S N 1.555 117.323 115.700 0.113 0.000 2.400 400 S HA -0.157 4.313 4.470 0.000 0.000 0.232 400 S C 0.672 175.305 174.600 0.054 0.000 1.025 400 S CA 0.705 58.944 58.200 0.064 0.000 0.993 400 S CB -0.066 63.175 63.200 0.070 0.000 0.808 400 S HN 0.564 nan 8.310 nan 0.000 0.478 401 D N 1.303 121.754 120.400 0.085 0.000 2.489 401 D HA 0.139 4.779 4.640 0.000 0.000 0.264 401 D C 1.561 177.895 176.300 0.056 0.000 1.294 401 D CA 0.766 54.811 54.000 0.076 0.000 0.938 401 D CB -0.927 39.936 40.800 0.105 0.000 0.985 401 D HN 0.477 nan 8.370 nan 0.000 0.492 402 G N 0.404 109.217 108.800 0.022 0.000 2.587 402 G HA2 -0.402 3.558 3.960 0.000 0.000 0.246 402 G HA3 -0.402 3.558 3.960 0.000 0.000 0.246 402 G C 0.943 175.832 174.900 -0.019 0.000 1.058 402 G CA 1.269 46.367 45.100 -0.004 0.000 0.658 402 G HN 0.575 nan 8.290 nan 0.000 0.538 403 S N -0.419 115.290 115.700 0.015 0.000 2.495 403 S HA 0.842 5.312 4.470 0.000 0.000 0.273 403 S C 0.075 174.563 174.600 -0.187 0.000 1.156 403 S CA -0.522 57.686 58.200 0.012 0.000 1.032 403 S CB 1.098 64.403 63.200 0.176 0.000 1.160 403 S HN 0.380 nan 8.310 nan 0.000 0.489 404 F N 0.185 120.150 119.950 0.026 0.000 2.631 404 F HA 0.848 5.376 4.527 0.000 0.000 0.350 404 F C -0.503 175.588 175.800 0.485 0.000 1.080 404 F CA -1.346 56.611 58.000 -0.071 0.000 1.026 404 F CB 1.814 40.386 39.000 -0.713 0.000 1.347 404 F HN 0.726 nan 8.300 nan 0.000 0.501 405 F N 1.212 121.597 119.950 0.726 0.000 2.714 405 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 405 F C -2.419 173.554 175.800 0.289 0.000 1.104 405 F CA -1.701 56.592 58.000 0.489 0.000 1.005 405 F CB 0.114 39.237 39.000 0.205 0.000 1.268 405 F HN 0.458 nan 8.300 nan 0.000 0.449 406 L N 0.839 122.350 121.223 0.480 0.000 2.503 406 L HA 0.885 5.225 4.340 0.000 0.000 0.248 406 L C -2.049 174.906 176.870 0.143 0.000 1.126 406 L CA -1.481 53.568 54.840 0.348 0.000 0.929 406 L CB 1.361 43.534 42.059 0.189 0.000 1.544 406 L HN 0.740 nan 8.230 nan 0.000 0.404 407 Y N -1.322 119.085 120.300 0.178 0.000 2.602 407 Y HA 0.824 5.374 4.550 0.000 0.000 0.342 407 Y C -0.241 175.742 175.900 0.138 0.000 1.029 407 Y CA -0.649 57.532 58.100 0.135 0.000 1.080 407 Y CB 2.664 41.206 38.460 0.138 0.000 1.284 407 Y HN 0.683 nan 8.280 nan 0.000 0.485 408 S N 1.310 117.241 115.700 0.385 0.000 2.720 408 S HA 0.276 4.746 4.470 0.000 0.000 0.278 408 S C -1.405 173.489 174.600 0.490 0.000 1.172 408 S CA -0.924 57.543 58.200 0.445 0.000 1.019 408 S CB 0.734 64.242 63.200 0.512 0.000 1.049 408 S HN 0.496 nan 8.310 nan 0.000 0.483 409 K N 4.363 124.917 120.400 0.257 0.000 2.300 409 K HA 0.406 4.726 4.320 0.000 0.000 0.264 409 K C -0.765 175.715 176.600 -0.199 0.000 1.083 409 K CA -0.590 55.709 56.287 0.021 0.000 0.958 409 K CB 0.420 32.917 32.500 -0.004 0.000 1.318 409 K HN 0.551 nan 8.250 nan 0.000 0.448 410 L N 3.605 124.424 121.223 -0.674 0.000 2.331 410 L HA 0.284 4.624 4.340 0.000 0.000 0.278 410 L C -0.774 175.757 176.870 -0.566 0.000 1.106 410 L CA 0.493 54.737 54.840 -0.994 0.000 0.824 410 L CB 1.470 42.243 42.059 -2.143 0.000 1.142 410 L HN 0.498 nan 8.230 nan 0.000 0.443 411 T N 5.561 119.888 114.554 -0.378 0.000 2.772 411 T HA 0.587 4.937 4.350 0.000 0.000 0.288 411 T C -0.665 173.917 174.700 -0.197 0.000 0.994 411 T CA -0.380 61.577 62.100 -0.239 0.000 0.951 411 T CB 1.012 69.793 68.868 -0.145 0.000 0.933 411 T HN 0.571 nan 8.240 nan 0.000 0.447 412 V N 0.318 120.145 119.914 -0.145 0.000 2.876 412 V HA 0.680 4.800 4.120 0.000 0.000 0.312 412 V C -0.729 175.377 176.094 0.021 0.000 1.085 412 V CA -1.398 60.881 62.300 -0.035 0.000 0.945 412 V CB 1.826 33.691 31.823 0.070 0.000 1.017 412 V HN 0.594 nan 8.190 nan 0.000 0.428 413 D N 2.349 122.781 120.400 0.053 0.000 2.455 413 D HA 0.156 4.796 4.640 0.000 0.000 0.241 413 D C 1.042 177.400 176.300 0.096 0.000 1.138 413 D CA 0.417 54.450 54.000 0.056 0.000 0.877 413 D CB 1.141 41.972 40.800 0.053 0.000 1.187 413 D HN 0.831 nan 8.370 nan 0.000 0.451 414 K N 1.783 122.233 120.400 0.084 0.000 2.044 414 K HA -0.352 3.968 4.320 0.000 0.000 0.224 414 K C 1.903 178.605 176.600 0.170 0.000 1.056 414 K CA 2.471 58.832 56.287 0.124 0.000 0.962 414 K CB -0.288 32.264 32.500 0.087 0.000 0.730 414 K HN 0.580 nan 8.250 nan 0.000 0.453 415 S N 0.729 116.496 115.700 0.113 0.000 2.452 415 S HA -0.322 4.148 4.470 0.000 0.000 0.253 415 S C 1.912 176.579 174.600 0.113 0.000 1.061 415 S CA 1.688 59.941 58.200 0.089 0.000 1.273 415 S CB -0.967 62.269 63.200 0.059 0.000 1.191 415 S HN 0.385 nan 8.310 nan 0.000 0.430 416 R N 0.265 120.841 120.500 0.126 0.000 2.279 416 R HA -0.229 4.111 4.340 0.000 0.000 0.264 416 R C 2.046 178.449 176.300 0.172 0.000 1.138 416 R CA 2.263 58.447 56.100 0.140 0.000 0.981 416 R CB -1.161 29.279 30.300 0.234 0.000 0.909 416 R HN 0.856 nan 8.270 nan 0.000 0.462 417 W N 1.330 122.651 121.300 0.034 0.000 2.352 417 W HA -0.271 4.388 4.660 -0.000 0.000 0.322 417 W C 2.190 178.696 176.519 -0.022 0.000 1.208 417 W CA 1.441 58.800 57.345 0.024 0.000 1.286 417 W CB -0.220 29.277 29.460 0.061 0.000 1.167 417 W HN 0.250 nan 8.180 nan 0.000 0.469 418 Q N 0.395 120.130 119.800 -0.108 0.000 1.975 418 Q HA -0.321 4.019 4.340 0.000 0.000 0.205 418 Q C 2.189 178.059 176.000 -0.217 0.000 0.990 418 Q CA 2.107 57.771 55.803 -0.231 0.000 0.845 418 Q CB -1.131 27.566 28.738 -0.068 0.000 0.913 418 Q HN 0.471 nan 8.270 nan 0.000 0.420 419 Q N -0.435 119.295 119.800 -0.117 0.000 2.165 419 Q HA -0.279 4.061 4.340 0.000 0.000 0.215 419 Q C 1.486 177.386 176.000 -0.168 0.000 1.010 419 Q CA 1.590 57.327 55.803 -0.110 0.000 0.896 419 Q CB -0.280 28.418 28.738 -0.068 0.000 0.956 419 Q HN 0.729 nan 8.270 nan 0.000 0.413 420 G N -0.389 108.268 108.800 -0.237 0.000 2.705 420 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 420 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 420 G C -0.348 174.375 174.900 -0.296 0.000 1.015 420 G CA -0.225 44.705 45.100 -0.283 0.000 0.743 420 G HN 0.355 nan 8.290 nan 0.000 0.476 421 N N 1.077 119.603 118.700 -0.289 0.000 2.036 421 N HA 0.124 4.864 4.740 0.000 0.000 0.288 421 N C 0.337 175.534 175.510 -0.522 0.000 1.293 421 N CA 0.652 53.476 53.050 -0.377 0.000 0.808 421 N CB 1.458 39.663 38.487 -0.469 0.000 1.040 421 N HN 0.195 nan 8.380 nan 0.000 0.489 422 V N 2.775 122.498 119.914 -0.319 0.000 3.264 422 V HA 0.358 4.478 4.120 0.000 0.000 0.304 422 V C -0.359 175.664 176.094 -0.119 0.000 1.086 422 V CA 0.204 62.409 62.300 -0.159 0.000 1.090 422 V CB 0.671 32.488 31.823 -0.011 0.000 1.112 422 V HN 0.429 nan 8.190 nan 0.000 0.472 423 F N 0.817 120.896 119.950 0.215 0.000 2.574 423 F HA 0.520 5.047 4.527 -0.000 0.000 0.313 423 F C 0.073 176.000 175.800 0.212 0.000 1.130 423 F CA -0.957 57.188 58.000 0.241 0.000 0.936 423 F CB 2.073 41.263 39.000 0.316 0.000 1.219 423 F HN 0.352 nan 8.300 nan 0.000 0.445 424 S N 1.179 117.106 115.700 0.378 0.000 2.501 424 S HA 0.517 4.987 4.470 0.000 0.000 0.301 424 S C -0.776 173.749 174.600 -0.125 0.000 1.096 424 S CA -0.726 57.553 58.200 0.131 0.000 1.063 424 S CB 1.945 65.206 63.200 0.102 0.000 1.042 424 S HN 0.739 nan 8.310 nan 0.000 0.494 425 c N 2.891 121.283 118.600 -0.347 0.000 2.319 425 c HA 0.727 5.297 4.570 0.000 0.000 0.335 425 c C 0.172 173.955 174.090 -0.512 0.000 1.274 425 c CA -0.222 55.620 56.329 -0.811 0.000 1.806 425 c CB -0.099 41.997 42.510 -0.690 0.000 2.329 425 c HN 0.839 nan 8.230 nan 0.000 0.524 426 S N 3.892 119.252 115.700 -0.567 0.000 2.498 426 S HA 0.611 5.081 4.470 0.000 0.000 0.317 426 S C -0.749 173.561 174.600 -0.482 0.000 1.090 426 S CA -0.432 57.500 58.200 -0.446 0.000 1.089 426 S CB 1.415 64.434 63.200 -0.301 0.000 0.997 426 S HN 0.682 nan 8.310 nan 0.000 0.470 427 V N 5.282 124.875 119.914 -0.535 0.000 2.409 427 V HA 0.463 4.583 4.120 0.000 0.000 0.291 427 V C -0.366 175.499 176.094 -0.382 0.000 1.020 427 V CA -0.481 61.574 62.300 -0.408 0.000 0.848 427 V CB 1.527 33.140 31.823 -0.350 0.000 0.990 427 V HN 0.798 nan 8.190 nan 0.000 0.430 428 M N 5.191 124.668 119.600 -0.204 0.000 2.066 428 M HA 0.538 5.018 4.480 0.000 0.000 0.340 428 M C -0.857 175.513 176.300 0.116 0.000 1.053 428 M CA -0.113 55.152 55.300 -0.058 0.000 0.983 428 M CB 0.926 33.508 32.600 -0.029 0.000 1.520 428 M HN 0.885 nan 8.290 nan 0.000 0.428 429 H N 0.837 119.923 119.070 0.028 0.000 3.042 429 H HA 0.207 4.763 4.556 0.000 0.000 0.346 429 H C -0.411 174.980 175.328 0.104 0.000 1.294 429 H CA -0.524 55.570 56.048 0.077 0.000 1.141 429 H CB 1.500 31.344 29.762 0.137 0.000 1.872 429 H HN 0.700 nan 8.280 nan 0.000 0.541 430 E N 1.938 121.876 120.200 -0.435 0.000 2.320 430 E HA 0.314 4.664 4.350 0.000 0.000 0.189 430 E C 0.036 176.657 176.600 0.035 0.000 1.100 430 E CA 0.372 56.693 56.400 -0.131 0.000 1.009 430 E CB 0.298 29.834 29.700 -0.272 0.000 1.145 430 E HN 0.474 nan 8.360 nan 0.000 0.454 431 A N 0.768 123.651 122.820 0.104 0.000 2.312 431 A HA 0.254 4.574 4.320 0.000 0.000 0.215 431 A C 0.758 178.452 177.584 0.183 0.000 1.256 431 A CA -0.402 51.745 52.037 0.183 0.000 0.966 431 A CB 0.238 19.440 19.000 0.337 0.000 1.053 431 A HN 0.232 nan 8.150 nan 0.000 0.510 432 L N 0.217 121.570 121.223 0.217 0.000 2.417 432 L HA 0.161 4.501 4.340 0.000 0.000 0.268 432 L C 1.883 178.857 176.870 0.172 0.000 1.158 432 L CA -0.604 54.349 54.840 0.189 0.000 0.819 432 L CB 0.093 42.269 42.059 0.196 0.000 1.112 432 L HN 0.439 nan 8.230 nan 0.000 0.458 433 H N 3.072 122.184 119.070 0.070 0.000 2.260 433 H HA -0.223 4.333 4.556 -0.000 0.000 0.288 433 H C 0.793 176.108 175.328 -0.022 0.000 1.094 433 H CA 2.617 58.680 56.048 0.024 0.000 1.197 433 H CB 0.276 30.052 29.762 0.023 0.000 1.346 433 H HN 0.634 nan 8.280 nan 0.000 0.486 434 N N -0.263 118.596 118.700 0.263 0.000 2.451 434 N HA 0.087 4.827 4.740 0.000 0.000 0.264 434 N C -0.561 175.059 175.510 0.184 0.000 1.167 434 N CA 0.151 53.285 53.050 0.140 0.000 0.898 434 N CB -0.273 38.301 38.487 0.146 0.000 1.176 434 N HN 0.451 nan 8.380 nan 0.000 0.507 435 H N -2.396 116.769 119.070 0.159 0.000 3.329 435 H HA -0.303 4.253 4.556 0.000 0.000 0.245 435 H C -0.805 174.632 175.328 0.182 0.000 1.099 435 H CA 0.933 57.063 56.048 0.137 0.000 1.186 435 H CB -1.010 28.823 29.762 0.117 0.000 1.243 435 H HN 0.348 nan 8.280 nan 0.000 0.319 436 Y N 0.075 120.475 120.300 0.166 0.000 2.470 436 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 436 Y C -0.385 175.551 175.900 0.060 0.000 1.021 436 Y CA -0.285 57.873 58.100 0.097 0.000 1.025 436 Y CB 2.330 40.834 38.460 0.074 0.000 1.266 436 Y HN 0.076 nan 8.280 nan 0.000 0.448 437 T N 4.140 118.767 114.554 0.123 0.000 2.841 437 T HA 0.568 4.918 4.350 0.000 0.000 0.296 437 T C -1.879 172.853 174.700 0.053 0.000 1.166 437 T CA -0.462 61.735 62.100 0.161 0.000 1.007 437 T CB 1.917 70.797 68.868 0.021 0.000 1.253 437 T HN 0.749 nan 8.240 nan 0.000 0.511 438 Q N 0.876 120.737 119.800 0.102 0.000 2.418 438 Q HA 0.595 4.935 4.340 0.000 0.000 0.282 438 Q C -1.833 174.174 176.000 0.012 0.000 1.044 438 Q CA -0.910 54.930 55.803 0.061 0.000 0.813 438 Q CB 1.603 30.467 28.738 0.210 0.000 1.428 438 Q HN 0.416 nan 8.270 nan 0.000 0.402 439 K N 1.000 121.384 120.400 -0.026 0.000 2.546 439 K HA 0.589 4.909 4.320 0.000 0.000 0.264 439 K C -1.574 175.038 176.600 0.021 0.000 0.937 439 K CA -0.664 55.622 56.287 -0.002 0.000 0.833 439 K CB 2.261 34.741 32.500 -0.034 0.000 1.378 439 K HN 0.628 nan 8.250 nan 0.000 0.432 440 S N 1.206 116.952 115.700 0.076 0.000 2.570 440 S HA 0.641 5.111 4.470 0.000 0.000 0.286 440 S C -0.884 173.828 174.600 0.188 0.000 1.099 440 S CA -0.816 57.467 58.200 0.137 0.000 0.913 440 S CB 1.642 64.925 63.200 0.138 0.000 1.085 440 S HN 0.372 nan 8.310 nan 0.000 0.480 441 L N 2.511 123.909 121.223 0.293 0.000 2.385 441 L HA 0.654 4.994 4.340 0.000 0.000 0.273 441 L C -0.168 176.995 176.870 0.488 0.000 0.990 441 L CA -0.174 54.891 54.840 0.374 0.000 0.821 441 L CB 1.849 44.152 42.059 0.406 0.000 1.279 441 L HN 0.935 nan 8.230 nan 0.000 0.412 442 S N 3.598 119.528 115.700 0.384 0.000 3.144 442 S HA 0.780 5.250 4.470 0.000 0.000 0.325 442 S C -0.637 173.891 174.600 -0.118 0.000 1.161 442 S CA -0.858 57.398 58.200 0.094 0.000 0.920 442 S CB 1.891 65.069 63.200 -0.037 0.000 1.340 442 S HN 0.524 nan 8.310 nan 0.000 0.681 443 L N -2.362 118.621 121.223 -0.400 0.000 2.332 443 L HA 0.935 5.275 4.340 0.000 0.000 0.242 443 L C 0.107 176.858 176.870 -0.198 0.000 1.127 443 L CA -0.925 53.705 54.840 -0.351 0.000 0.948 443 L CB 0.739 42.310 42.059 -0.814 0.000 1.553 443 L HN 1.024 nan 8.230 nan 0.000 0.419 444 S N 0.000 115.615 115.700 -0.142 0.000 2.498 444 S HA 0.000 4.470 4.470 0.000 0.000 0.327 444 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 444 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517