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 1l6x_1_A DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSL 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 237 G C 0.000 174.908 174.900 0.014 0.000 0.946 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 238 P HA 0.552 nan 4.420 nan 0.000 0.274 238 P C -0.703 176.592 177.300 -0.009 0.000 1.246 238 P CA 0.171 63.283 63.100 0.021 0.000 0.795 238 P CB 1.729 33.437 31.700 0.014 0.000 1.006 239 S N -0.492 115.214 115.700 0.009 0.000 2.607 239 S HA 0.580 5.051 4.470 0.002 0.000 0.303 239 S C -0.532 173.977 174.600 -0.150 0.000 1.086 239 S CA -0.618 57.529 58.200 -0.088 0.000 0.995 239 S CB 1.373 64.570 63.200 -0.005 0.000 1.084 239 S HN 0.248 nan 8.310 nan 0.000 0.507 240 V N 2.497 122.159 119.914 -0.420 0.000 2.656 240 V HA 0.619 4.740 4.120 0.002 0.000 0.307 240 V C -1.577 174.055 176.094 -0.770 0.000 1.051 240 V CA -0.600 61.482 62.300 -0.363 0.000 0.893 240 V CB 1.316 33.007 31.823 -0.220 0.000 0.999 240 V HN 0.797 nan 8.190 nan 0.000 0.426 241 F N 4.397 124.321 119.950 -0.043 0.000 2.539 241 F HA 0.670 5.198 4.527 0.001 0.000 0.318 241 F C -0.522 175.053 175.800 -0.376 0.000 1.135 241 F CA -0.662 57.192 58.000 -0.243 0.000 0.915 241 F CB 1.945 40.827 39.000 -0.196 0.000 1.176 241 F HN 0.307 nan 8.300 nan 0.000 0.440 242 L N 4.607 125.620 121.223 -0.349 0.000 2.296 242 L HA 0.676 5.017 4.340 0.002 0.000 0.286 242 L C -1.583 175.058 176.870 -0.381 0.000 1.023 242 L CA -0.556 54.158 54.840 -0.210 0.000 0.812 242 L CB 0.418 42.444 42.059 -0.056 0.000 1.223 242 L HN 0.372 nan 8.230 nan 0.000 0.421 243 F N 6.249 126.282 119.950 0.140 0.000 2.480 243 F HA 0.710 5.239 4.527 0.003 0.000 0.329 243 F C -1.946 173.859 175.800 0.007 0.000 1.091 243 F CA -1.819 56.226 58.000 0.075 0.000 0.972 243 F CB 1.312 40.336 39.000 0.040 0.000 1.150 243 F HN 0.424 nan 8.300 nan 0.000 0.467 244 P HA 0.365 nan 4.420 nan 0.000 0.282 244 P C -2.779 174.342 177.300 -0.298 0.000 1.287 244 P CA -1.738 61.267 63.100 -0.158 0.000 0.792 244 P CB 0.432 32.076 31.700 -0.094 0.000 1.163 245 P HA 0.334 nan 4.420 nan 0.000 0.276 245 P C -0.544 176.521 177.300 -0.393 0.000 1.261 245 P CA -0.381 62.411 63.100 -0.513 0.000 0.800 245 P CB 0.283 31.552 31.700 -0.717 0.000 1.066 246 K N 1.683 121.913 120.400 -0.282 0.000 2.270 246 K HA 0.170 4.491 4.320 0.002 0.000 0.276 246 K C -1.609 174.862 176.600 -0.215 0.000 1.023 246 K CA -1.372 54.798 56.287 -0.196 0.000 0.955 246 K CB -0.513 31.901 32.500 -0.143 0.000 0.975 246 K HN 0.254 nan 8.250 nan 0.000 0.471 247 P HA -0.266 nan 4.420 nan 0.000 0.216 247 P C 0.635 177.859 177.300 -0.127 0.000 1.154 247 P CA 1.456 64.475 63.100 -0.135 0.000 0.865 247 P CB 0.243 31.886 31.700 -0.096 0.000 0.789 248 K N -0.459 119.884 120.400 -0.096 0.000 2.097 248 K HA -0.174 4.147 4.320 0.002 0.000 0.206 248 K C 1.425 177.992 176.600 -0.055 0.000 1.049 248 K CA 1.660 57.913 56.287 -0.057 0.000 0.933 248 K CB -0.395 32.088 32.500 -0.029 0.000 0.717 248 K HN 0.022 nan 8.250 nan 0.000 0.442 249 D N -0.290 120.042 120.400 -0.113 0.000 2.218 249 D HA -0.121 4.520 4.640 0.002 0.000 0.204 249 D C 1.764 177.953 176.300 -0.185 0.000 0.976 249 D CA 1.714 55.627 54.000 -0.144 0.000 0.853 249 D CB -0.205 40.461 40.800 -0.223 0.000 0.939 249 D HN 0.458 nan 8.370 nan 0.000 0.481 250 T N -2.084 112.355 114.554 -0.193 0.000 3.067 250 T HA 0.122 4.474 4.350 0.002 0.000 0.257 250 T C 2.057 176.840 174.700 0.140 0.000 1.105 250 T CA 0.102 62.128 62.100 -0.123 0.000 1.104 250 T CB -0.130 68.653 68.868 -0.140 0.000 0.925 250 T HN 0.094 nan 8.240 nan 0.000 0.498 251 L N -0.365 120.899 121.223 0.068 0.000 2.354 251 L HA 0.362 4.703 4.340 0.002 0.000 0.212 251 L C 0.642 177.670 176.870 0.265 0.000 1.091 251 L CA 0.227 55.121 54.840 0.090 0.000 0.828 251 L CB -0.097 41.910 42.059 -0.086 0.000 0.973 251 L HN 0.248 nan 8.230 nan 0.000 0.461 252 M N -0.034 119.678 119.600 0.187 0.000 2.129 252 M HA 0.152 4.634 4.480 0.002 0.000 0.348 252 M C 0.785 177.145 176.300 0.099 0.000 1.116 252 M CA -0.415 54.954 55.300 0.114 0.000 1.022 252 M CB 1.433 34.073 32.600 0.066 0.000 1.599 252 M HN -0.104 nan 8.290 nan 0.000 0.449 253 I N 2.999 123.519 120.570 -0.083 0.000 2.567 253 I HA -0.211 3.960 4.170 0.002 0.000 0.257 253 I C 2.064 178.132 176.117 -0.082 0.000 1.184 253 I CA 1.538 62.671 61.300 -0.277 0.000 1.451 253 I CB -0.070 37.770 38.000 -0.267 0.000 1.089 253 I HN 0.815 nan 8.210 nan 0.000 0.441 254 S N 0.145 115.834 115.700 -0.018 0.000 2.481 254 S HA 0.031 4.503 4.470 0.002 0.000 0.231 254 S C 1.207 175.832 174.600 0.041 0.000 0.996 254 S CA 0.077 58.276 58.200 -0.001 0.000 0.942 254 S CB -0.331 62.857 63.200 -0.019 0.000 0.768 254 S HN 0.291 nan 8.310 nan 0.000 0.520 255 R N 0.912 121.475 120.500 0.105 0.000 2.607 255 R HA 0.526 4.867 4.340 0.002 0.000 0.261 255 R C -0.794 175.558 176.300 0.087 0.000 1.051 255 R CA -0.259 55.885 56.100 0.073 0.000 1.110 255 R CB 0.360 30.678 30.300 0.031 0.000 1.158 255 R HN 0.073 nan 8.270 nan 0.000 0.543 256 T N 3.580 118.102 114.554 -0.054 0.000 2.912 256 T HA 0.289 4.640 4.350 0.002 0.000 0.326 256 T C -2.386 172.166 174.700 -0.246 0.000 1.080 256 T CA -1.375 60.646 62.100 -0.131 0.000 1.000 256 T CB 1.569 70.386 68.868 -0.085 0.000 1.008 256 T HN 0.361 nan 8.240 nan 0.000 0.473 257 P HA 0.384 nan 4.420 nan 0.000 0.275 257 P C -0.628 176.447 177.300 -0.374 0.000 1.227 257 P CA -0.394 62.455 63.100 -0.418 0.000 0.781 257 P CB 1.227 32.597 31.700 -0.551 0.000 0.906 258 E N 0.588 120.573 120.200 -0.358 0.000 2.317 258 E HA 0.518 4.869 4.350 0.002 0.000 0.270 258 E C -1.007 175.385 176.600 -0.348 0.000 0.885 258 E CA -1.185 55.013 56.400 -0.336 0.000 0.760 258 E CB 2.306 31.857 29.700 -0.249 0.000 1.227 258 E HN 0.082 nan 8.360 nan 0.000 0.434 259 V N 1.610 121.316 119.914 -0.347 0.000 2.581 259 V HA 0.450 4.571 4.120 0.002 0.000 0.303 259 V C -0.530 175.550 176.094 -0.024 0.000 1.041 259 V CA -0.435 61.748 62.300 -0.196 0.000 0.907 259 V CB 2.071 33.770 31.823 -0.207 0.000 0.994 259 V HN 0.726 nan 8.190 nan 0.000 0.442 260 T N 2.942 117.604 114.554 0.180 0.000 2.812 260 T HA 0.280 4.631 4.350 0.002 0.000 0.282 260 T C -0.722 174.227 174.700 0.415 0.000 0.990 260 T CA -0.287 61.973 62.100 0.267 0.000 0.960 260 T CB 1.174 70.156 68.868 0.190 0.000 0.948 260 T HN 0.728 nan 8.240 nan 0.000 0.438 261 c N 4.996 123.836 118.600 0.400 0.000 2.251 261 c HA 0.689 5.261 4.570 0.002 0.000 0.323 261 c C -0.073 174.185 174.090 0.279 0.000 1.241 261 c CA -0.293 56.192 56.329 0.260 0.000 1.601 261 c CB -1.399 41.140 42.510 0.047 0.000 2.251 261 c HN 0.747 nan 8.230 nan 0.000 0.488 262 V N 7.332 127.455 119.914 0.347 0.000 2.394 262 V HA 0.474 4.596 4.120 0.002 0.000 0.282 262 V C -0.100 176.201 176.094 0.346 0.000 1.031 262 V CA -0.322 62.206 62.300 0.381 0.000 0.881 262 V CB 1.600 33.731 31.823 0.513 0.000 0.982 262 V HN 0.673 nan 8.190 nan 0.000 0.451 263 V N 6.086 126.191 119.914 0.319 0.000 2.409 263 V HA 0.603 4.725 4.120 0.002 0.000 0.291 263 V C -0.019 176.210 176.094 0.226 0.000 1.020 263 V CA -0.531 61.906 62.300 0.228 0.000 0.848 263 V CB 1.628 33.545 31.823 0.158 0.000 0.990 263 V HN 0.746 nan 8.190 nan 0.000 0.430 264 V N 0.548 120.598 119.914 0.227 0.000 3.103 264 V HA 0.759 4.880 4.120 0.002 0.000 0.318 264 V C 0.144 176.337 176.094 0.164 0.000 1.114 264 V CA -0.819 61.609 62.300 0.214 0.000 1.020 264 V CB 1.657 33.631 31.823 0.252 0.000 1.085 264 V HN 0.747 nan 8.190 nan 0.000 0.446 265 D N -0.560 119.930 120.400 0.150 0.000 2.870 265 D HA -0.132 4.509 4.640 0.002 0.000 0.228 265 D C -0.132 176.235 176.300 0.112 0.000 1.147 265 D CA 0.973 55.044 54.000 0.118 0.000 0.757 265 D CB -1.256 39.605 40.800 0.101 0.000 1.091 265 D HN 0.621 nan 8.370 nan 0.000 0.429 266 V N 0.893 120.896 119.914 0.149 0.000 2.488 266 V HA 0.319 4.440 4.120 0.002 0.000 0.277 266 V C 1.138 177.345 176.094 0.188 0.000 1.046 266 V CA -0.100 62.297 62.300 0.162 0.000 0.986 266 V CB 1.634 33.583 31.823 0.210 0.000 0.989 266 V HN 0.368 nan 8.190 nan 0.000 0.475 267 S N 3.076 118.867 115.700 0.152 0.000 2.652 267 S HA 0.271 4.742 4.470 0.002 0.000 0.270 267 S C 0.934 175.651 174.600 0.195 0.000 1.243 267 S CA -0.285 58.005 58.200 0.150 0.000 0.999 267 S CB 0.815 64.074 63.200 0.098 0.000 0.973 267 S HN 0.683 nan 8.310 nan 0.000 0.544 268 H N 1.054 120.095 119.070 -0.047 0.000 2.353 268 H HA 0.018 4.575 4.556 0.002 0.000 0.300 268 H C 1.882 177.243 175.328 0.055 0.000 1.090 268 H CA 2.216 58.238 56.048 -0.042 0.000 1.327 268 H CB -0.353 29.347 29.762 -0.103 0.000 1.383 268 H HN 0.747 nan 8.280 nan 0.000 0.508 269 E N 0.297 120.596 120.200 0.165 0.000 2.038 269 E HA -0.100 4.252 4.350 0.002 0.000 0.195 269 E C 0.036 176.687 176.600 0.085 0.000 1.000 269 E CA 1.488 57.948 56.400 0.099 0.000 0.803 269 E CB 0.096 29.833 29.700 0.062 0.000 0.750 269 E HN 0.461 nan 8.360 nan 0.000 0.448 270 D N -0.125 120.327 120.400 0.087 0.000 2.456 270 D HA 0.090 4.732 4.640 0.002 0.000 0.287 270 D C -1.968 174.382 176.300 0.085 0.000 1.186 270 D CA -1.105 52.934 54.000 0.064 0.000 0.916 270 D CB 1.283 42.106 40.800 0.039 0.000 1.029 270 D HN 0.119 nan 8.370 nan 0.000 0.498 271 P HA -0.019 nan 4.420 nan 0.000 0.231 271 P C 0.389 177.680 177.300 -0.014 0.000 1.168 271 P CA 0.301 63.467 63.100 0.110 0.000 0.779 271 P CB 0.819 32.617 31.700 0.164 0.000 0.844 272 E N 0.247 120.436 120.200 -0.018 0.000 2.351 272 E HA 0.210 4.561 4.350 0.002 0.000 0.266 272 E C -0.684 175.866 176.600 -0.085 0.000 1.031 272 E CA 0.255 56.625 56.400 -0.049 0.000 0.911 272 E CB 0.287 29.967 29.700 -0.033 0.000 0.986 272 E HN -0.112 nan 8.360 nan 0.000 0.446 273 V N 5.559 125.397 119.914 -0.127 0.000 2.443 273 V HA 0.306 4.427 4.120 0.002 0.000 0.293 273 V C -0.168 175.733 176.094 -0.322 0.000 1.021 273 V CA -0.878 61.270 62.300 -0.253 0.000 0.848 273 V CB 1.681 33.330 31.823 -0.290 0.000 0.998 273 V HN 0.482 nan 8.190 nan 0.000 0.424 274 K N 3.892 124.079 120.400 -0.356 0.000 2.221 274 K HA 0.654 4.975 4.320 0.002 0.000 0.258 274 K C -1.745 174.613 176.600 -0.404 0.000 0.944 274 K CA -0.452 55.684 56.287 -0.251 0.000 0.823 274 K CB 1.609 34.046 32.500 -0.105 0.000 1.113 274 K HN 0.455 nan 8.250 nan 0.000 0.431 275 F N 1.779 121.718 119.950 -0.018 0.000 2.480 275 F HA 0.392 4.920 4.527 0.002 0.000 0.329 275 F C -0.040 175.716 175.800 -0.073 0.000 1.091 275 F CA -0.758 57.194 58.000 -0.079 0.000 0.972 275 F CB 1.753 40.744 39.000 -0.014 0.000 1.150 275 F HN 0.465 nan 8.300 nan 0.000 0.467 276 N N 1.528 120.228 118.700 0.001 0.000 2.249 276 N HA 0.482 5.224 4.740 0.002 0.000 0.296 276 N C -1.986 173.340 175.510 -0.306 0.000 1.051 276 N CA -0.616 52.367 53.050 -0.111 0.000 0.815 276 N CB 1.560 40.043 38.487 -0.007 0.000 1.487 276 N HN 0.481 nan 8.380 nan 0.000 0.475 277 W N 1.953 122.937 121.300 -0.526 0.000 2.702 277 W HA 0.516 5.178 4.660 0.003 0.000 0.331 277 W C -1.072 175.045 176.519 -0.669 0.000 1.049 277 W CA -0.439 56.683 57.345 -0.372 0.000 1.230 277 W CB 1.054 30.414 29.460 -0.168 0.000 1.408 277 W HN 0.381 nan 8.180 nan 0.000 0.492 278 Y N 1.225 121.696 120.300 0.285 0.000 2.524 278 Y HA 0.644 5.196 4.550 0.002 0.000 0.347 278 Y C -0.467 175.504 175.900 0.118 0.000 1.005 278 Y CA -1.657 56.529 58.100 0.143 0.000 1.025 278 Y CB 1.372 39.869 38.460 0.063 0.000 1.275 278 Y HN -0.035 nan 8.280 nan 0.000 0.460 279 V N 2.608 122.620 119.914 0.164 0.000 2.334 279 V HA 0.258 4.379 4.120 0.002 0.000 0.281 279 V C -0.610 175.452 176.094 -0.055 0.000 1.016 279 V CA -0.911 61.348 62.300 -0.069 0.000 0.832 279 V CB 1.009 32.775 31.823 -0.096 0.000 0.999 279 V HN 0.910 nan 8.190 nan 0.000 0.439 280 D N 4.573 124.910 120.400 -0.104 0.000 2.751 280 D HA -0.196 4.445 4.640 0.002 0.000 0.233 280 D C 1.369 177.662 176.300 -0.010 0.000 1.149 280 D CA 1.922 55.883 54.000 -0.065 0.000 0.682 280 D CB -1.073 39.682 40.800 -0.074 0.000 1.068 280 D HN 1.330 nan 8.370 nan 0.000 0.429 281 G N -2.447 106.370 108.800 0.028 0.000 2.225 281 G HA2 -0.335 3.627 3.960 0.002 0.000 0.254 281 G HA3 -0.335 3.627 3.960 0.002 0.000 0.254 281 G C 0.406 175.382 174.900 0.127 0.000 0.988 281 G CA 0.217 45.327 45.100 0.017 0.000 0.625 281 G HN 0.698 nan 8.290 nan 0.000 0.527 282 V N 1.766 121.773 119.914 0.156 0.000 2.385 282 V HA 0.444 4.566 4.120 0.002 0.000 0.269 282 V C 0.788 177.021 176.094 0.232 0.000 1.043 282 V CA -0.397 62.010 62.300 0.178 0.000 0.906 282 V CB 1.482 33.364 31.823 0.097 0.000 0.995 282 V HN 0.474 nan 8.190 nan 0.000 0.467 283 E N 3.827 124.191 120.200 0.274 0.000 2.442 283 E HA 0.268 4.619 4.350 0.002 0.000 0.262 283 E C -0.405 176.091 176.600 -0.174 0.000 1.004 283 E CA -0.216 56.130 56.400 -0.089 0.000 0.928 283 E CB 0.992 30.609 29.700 -0.139 0.000 0.937 283 E HN 0.665 nan 8.360 nan 0.000 0.446 284 V N 2.053 121.766 119.914 -0.336 0.000 2.960 284 V HA 0.404 4.526 4.120 0.002 0.000 0.315 284 V C -0.054 175.741 176.094 -0.499 0.000 1.087 284 V CA -0.651 61.505 62.300 -0.239 0.000 0.982 284 V CB 1.925 33.710 31.823 -0.063 0.000 1.039 284 V HN 0.837 nan 8.190 nan 0.000 0.437 285 H N 2.220 121.279 119.070 -0.019 0.000 2.767 285 H HA 0.213 4.771 4.556 0.002 0.000 0.260 285 H C 0.619 175.921 175.328 -0.042 0.000 1.172 285 H CA 0.450 56.489 56.048 -0.016 0.000 1.048 285 H CB 0.429 30.189 29.762 -0.003 0.000 1.697 285 H HN 0.892 nan 8.280 nan 0.000 0.606 286 N N 0.845 119.530 118.700 -0.025 0.000 2.322 286 N HA 0.055 4.796 4.740 0.002 0.000 0.194 286 N C 0.585 176.003 175.510 -0.155 0.000 1.126 286 N CA -0.101 52.909 53.050 -0.068 0.000 0.845 286 N CB 0.461 38.900 38.487 -0.080 0.000 0.976 286 N HN 0.032 nan 8.380 nan 0.000 0.475 287 A N 1.199 123.894 122.820 -0.210 0.000 2.462 287 A HA 0.267 4.588 4.320 0.002 0.000 0.243 287 A C 0.274 177.780 177.584 -0.130 0.000 1.076 287 A CA -0.314 51.543 52.037 -0.301 0.000 0.773 287 A CB 0.379 19.149 19.000 -0.384 0.000 1.010 287 A HN 0.394 nan 8.150 nan 0.000 0.493 288 K N 2.070 122.380 120.400 -0.150 0.000 2.426 288 K HA 0.437 4.758 4.320 0.002 0.000 0.254 288 K C -1.106 175.433 176.600 -0.102 0.000 0.936 288 K CA -0.324 55.908 56.287 -0.090 0.000 0.801 288 K CB 1.466 33.913 32.500 -0.088 0.000 1.139 288 K HN 0.577 nan 8.250 nan 0.000 0.424 289 T N 4.130 118.646 114.554 -0.062 0.000 2.856 289 T HA 0.237 4.588 4.350 0.002 0.000 0.292 289 T C -0.345 174.334 174.700 -0.034 0.000 0.980 289 T CA -0.440 61.619 62.100 -0.069 0.000 1.091 289 T CB 0.819 69.710 68.868 0.038 0.000 0.936 289 T HN 0.471 nan 8.240 nan 0.000 0.503 290 K N 3.214 123.592 120.400 -0.036 0.000 2.090 290 K HA 0.383 4.704 4.320 0.002 0.000 0.250 290 K C -2.299 174.301 176.600 -0.001 0.000 1.004 290 K CA -1.895 54.380 56.287 -0.020 0.000 0.919 290 K CB 0.085 32.572 32.500 -0.022 0.000 1.045 290 K HN 0.358 nan 8.250 nan 0.000 0.471 291 P HA -0.035 nan 4.420 nan 0.000 0.264 291 P C -0.806 176.499 177.300 0.009 0.000 1.193 291 P CA 0.119 63.218 63.100 -0.001 0.000 0.763 291 P CB 0.406 32.106 31.700 0.001 0.000 0.810 292 R N 2.122 122.617 120.500 -0.009 0.000 2.707 292 R HA 0.440 4.781 4.340 0.002 0.000 0.270 292 R C -0.492 175.839 176.300 0.052 0.000 1.083 292 R CA -0.462 55.641 56.100 0.004 0.000 1.182 292 R CB 0.475 30.706 30.300 -0.114 0.000 1.084 292 R HN 0.384 nan 8.270 nan 0.000 0.528 293 E N 0.390 120.662 120.200 0.119 0.000 2.290 293 E HA 0.152 4.503 4.350 0.002 0.000 0.274 293 E C -1.322 175.407 176.600 0.214 0.000 0.889 293 E CA -0.705 55.782 56.400 0.144 0.000 0.760 293 E CB 2.333 32.091 29.700 0.097 0.000 1.206 293 E HN 0.532 nan 8.360 nan 0.000 0.419 294 E N 2.340 122.666 120.200 0.210 0.000 2.390 294 E HA 0.100 4.451 4.350 0.002 0.000 0.261 294 E C -0.196 176.468 176.600 0.106 0.000 1.076 294 E CA -0.345 56.137 56.400 0.136 0.000 0.905 294 E CB 0.690 30.398 29.700 0.014 0.000 0.984 294 E HN 0.296 nan 8.360 nan 0.000 0.427 295 Q N 1.077 120.933 119.800 0.094 0.000 2.248 295 Q HA 0.087 4.429 4.340 0.002 0.000 0.263 295 Q C 0.380 176.447 176.000 0.111 0.000 1.007 295 Q CA -0.510 55.363 55.803 0.117 0.000 0.877 295 Q CB 0.636 29.448 28.738 0.123 0.000 1.315 295 Q HN 0.648 nan 8.270 nan 0.000 0.454 296 Y N 2.148 122.463 120.300 0.025 0.000 2.425 296 Y HA -0.268 4.283 4.550 0.002 0.000 0.285 296 Y C 1.366 177.271 175.900 0.008 0.000 1.170 296 Y CA 2.099 60.207 58.100 0.015 0.000 1.304 296 Y CB 0.229 38.695 38.460 0.011 0.000 0.972 296 Y HN 0.651 nan 8.280 nan 0.000 0.558 297 N N -1.787 116.993 118.700 0.134 0.000 2.251 297 N HA 0.021 4.762 4.740 0.002 0.000 0.217 297 N C -0.097 175.419 175.510 0.010 0.000 1.124 297 N CA 0.715 53.809 53.050 0.072 0.000 0.843 297 N CB -0.224 38.317 38.487 0.090 0.000 1.024 297 N HN 0.018 nan 8.380 nan 0.000 0.501 298 S N -1.129 114.565 115.700 -0.010 0.000 3.749 298 S HA -0.152 4.320 4.470 0.002 0.000 0.348 298 S C 0.005 174.628 174.600 0.039 0.000 1.045 298 S CA 1.026 59.213 58.200 -0.021 0.000 1.051 298 S CB -2.554 60.553 63.200 -0.155 0.000 0.898 298 S HN 0.875 nan 8.310 nan 0.000 0.472 299 T N -1.949 112.636 114.554 0.052 0.000 2.907 299 T HA 0.759 5.110 4.350 0.002 0.000 0.290 299 T C -0.739 173.984 174.700 0.037 0.000 1.066 299 T CA -0.824 61.310 62.100 0.058 0.000 1.012 299 T CB 1.141 70.065 68.868 0.092 0.000 1.184 299 T HN 0.052 nan 8.240 nan 0.000 0.522 300 Y N 0.429 120.779 120.300 0.083 0.000 2.334 300 Y HA 0.633 5.184 4.550 0.002 0.000 0.328 300 Y C 0.746 176.692 175.900 0.077 0.000 1.130 300 Y CA -1.263 56.866 58.100 0.048 0.000 1.163 300 Y CB 1.445 39.910 38.460 0.009 0.000 1.207 300 Y HN 0.655 nan 8.280 nan 0.000 0.471 301 R N 2.320 122.984 120.500 0.273 0.000 2.360 301 R HA 0.723 5.065 4.340 0.002 0.000 0.318 301 R C -2.166 174.241 176.300 0.178 0.000 0.950 301 R CA -0.473 55.748 56.100 0.202 0.000 0.837 301 R CB 0.721 31.120 30.300 0.164 0.000 1.165 301 R HN 0.536 nan 8.270 nan 0.000 0.458 302 V N 5.157 125.189 119.914 0.197 0.000 2.540 302 V HA 0.488 4.609 4.120 0.002 0.000 0.302 302 V C -0.606 175.665 176.094 0.296 0.000 1.035 302 V CA -0.789 61.643 62.300 0.220 0.000 0.873 302 V CB 1.910 33.872 31.823 0.232 0.000 0.992 302 V HN 0.503 nan 8.190 nan 0.000 0.428 303 V N 3.016 123.037 119.914 0.179 0.000 2.588 303 V HA 0.599 4.720 4.120 0.002 0.000 0.304 303 V C -0.096 175.892 176.094 -0.177 0.000 1.042 303 V CA -0.393 61.948 62.300 0.068 0.000 0.877 303 V CB 2.055 33.913 31.823 0.058 0.000 0.996 303 V HN 0.867 nan 8.190 nan 0.000 0.425 304 S N 3.832 119.278 115.700 -0.422 0.000 2.449 304 S HA 0.740 5.211 4.470 0.002 0.000 0.310 304 S C -0.850 173.701 174.600 -0.081 0.000 1.096 304 S CA -0.449 57.449 58.200 -0.504 0.000 1.095 304 S CB 1.416 63.922 63.200 -1.156 0.000 1.007 304 S HN 0.502 nan 8.310 nan 0.000 0.474 305 V N 5.932 125.759 119.914 -0.145 0.000 2.398 305 V HA 0.542 4.663 4.120 0.002 0.000 0.286 305 V C -0.444 175.410 176.094 -0.401 0.000 1.026 305 V CA -0.776 61.409 62.300 -0.192 0.000 0.868 305 V CB 1.235 32.964 31.823 -0.157 0.000 0.982 305 V HN 0.814 nan 8.190 nan 0.000 0.443 306 L N 6.006 126.847 121.223 -0.636 0.000 2.294 306 L HA 0.613 4.955 4.340 0.002 0.000 0.283 306 L C 0.605 177.153 176.870 -0.535 0.000 1.015 306 L CA 0.174 54.509 54.840 -0.842 0.000 0.831 306 L CB 1.731 42.811 42.059 -1.631 0.000 1.217 306 L HN 0.848 nan 8.230 nan 0.000 0.420 307 T N 2.614 116.943 114.554 -0.374 0.000 2.907 307 T HA 0.564 4.915 4.350 0.002 0.000 0.298 307 T C 0.139 174.683 174.700 -0.260 0.000 1.017 307 T CA -0.196 61.733 62.100 -0.284 0.000 1.118 307 T CB 1.085 69.837 68.868 -0.194 0.000 0.948 307 T HN 0.697 nan 8.240 nan 0.000 0.531 308 V N 1.100 120.859 119.914 -0.259 0.000 3.074 308 V HA 0.699 4.820 4.120 0.002 0.000 0.314 308 V C -0.445 175.600 176.094 -0.082 0.000 1.117 308 V CA -1.586 60.617 62.300 -0.162 0.000 1.014 308 V CB 1.526 33.160 31.823 -0.315 0.000 1.057 308 V HN 0.957 nan 8.190 nan 0.000 0.438 309 L N 2.941 124.203 121.223 0.066 0.000 2.305 309 L HA 0.476 4.818 4.340 0.002 0.000 0.281 309 L C 1.795 178.771 176.870 0.178 0.000 1.085 309 L CA -0.537 54.387 54.840 0.140 0.000 0.813 309 L CB 0.580 42.734 42.059 0.159 0.000 1.157 309 L HN 0.826 nan 8.230 nan 0.000 0.436 310 H N 2.122 121.234 119.070 0.071 0.000 2.321 310 H HA -0.243 4.314 4.556 0.002 0.000 0.295 310 H C 1.610 177.037 175.328 0.165 0.000 1.102 310 H CA 1.982 58.090 56.048 0.100 0.000 1.266 310 H CB 0.094 29.899 29.762 0.072 0.000 1.363 310 H HN 0.687 nan 8.280 nan 0.000 0.492 311 Q N 0.937 120.903 119.800 0.277 0.000 2.096 311 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 311 Q C 1.865 177.977 176.000 0.186 0.000 0.982 311 Q CA 1.532 57.451 55.803 0.194 0.000 0.850 311 Q CB -0.100 28.716 28.738 0.131 0.000 0.901 311 Q HN 0.456 nan 8.270 nan 0.000 0.422 312 D N -0.391 120.139 120.400 0.217 0.000 2.097 312 D HA -0.163 4.478 4.640 0.002 0.000 0.195 312 D C 1.308 177.778 176.300 0.283 0.000 0.989 312 D CA 0.811 54.943 54.000 0.219 0.000 0.827 312 D CB -0.456 40.507 40.800 0.271 0.000 0.966 312 D HN 0.379 nan 8.370 nan 0.000 0.456 313 W N 1.608 123.031 121.300 0.205 0.000 2.354 313 W HA -0.150 4.511 4.660 0.002 0.000 0.315 313 W C 1.799 178.379 176.519 0.101 0.000 1.206 313 W CA 0.819 58.279 57.345 0.192 0.000 1.290 313 W CB -0.484 29.008 29.460 0.055 0.000 1.152 313 W HN -0.028 nan 8.180 nan 0.000 0.489 314 L N 1.188 122.530 121.223 0.199 0.000 2.131 314 L HA -0.236 4.105 4.340 0.002 0.000 0.210 314 L C 1.508 178.366 176.870 -0.020 0.000 1.092 314 L CA 1.183 56.059 54.840 0.060 0.000 0.759 314 L CB -0.982 41.163 42.059 0.143 0.000 0.903 314 L HN -0.055 nan 8.230 nan 0.000 0.435 315 N N 0.248 118.956 118.700 0.012 0.000 2.313 315 N HA 0.075 4.817 4.740 0.002 0.000 0.207 315 N C 1.228 176.704 175.510 -0.057 0.000 1.141 315 N CA 0.868 53.915 53.050 -0.005 0.000 0.830 315 N CB 0.704 39.209 38.487 0.029 0.000 1.008 315 N HN 0.371 nan 8.380 nan 0.000 0.481 316 G N 0.712 109.427 108.800 -0.142 0.000 2.148 316 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 316 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 316 G C 0.082 174.883 174.900 -0.165 0.000 0.981 316 G CA -0.056 44.929 45.100 -0.191 0.000 0.670 316 G HN 0.309 nan 8.290 nan 0.000 0.528 317 K N 0.342 120.663 120.400 -0.131 0.000 2.414 317 K HA 0.275 4.597 4.320 0.002 0.000 0.272 317 K C 0.320 176.747 176.600 -0.288 0.000 0.993 317 K CA 0.006 56.172 56.287 -0.202 0.000 0.964 317 K CB 0.871 33.227 32.500 -0.240 0.000 0.925 317 K HN 0.412 nan 8.250 nan 0.000 0.487 318 E N 2.048 122.076 120.200 -0.286 0.000 2.200 318 E HA 0.121 4.472 4.350 0.002 0.000 0.283 318 E C -1.431 175.017 176.600 -0.252 0.000 1.015 318 E CA -0.423 55.876 56.400 -0.168 0.000 0.819 318 E CB 0.521 30.174 29.700 -0.079 0.000 1.081 318 E HN 0.276 nan 8.360 nan 0.000 0.397 319 Y N 3.518 123.930 120.300 0.186 0.000 2.331 319 Y HA 0.296 4.847 4.550 0.002 0.000 0.338 319 Y C 0.244 176.307 175.900 0.272 0.000 0.976 319 Y CA -0.665 57.607 58.100 0.286 0.000 1.137 319 Y CB 1.268 39.949 38.460 0.368 0.000 1.172 319 Y HN 0.262 nan 8.280 nan 0.000 0.478 320 K N 3.578 124.212 120.400 0.390 0.000 2.274 320 K HA 0.537 4.858 4.320 0.002 0.000 0.262 320 K C -1.401 175.278 176.600 0.132 0.000 0.961 320 K CA -0.575 55.855 56.287 0.239 0.000 0.833 320 K CB 1.305 33.914 32.500 0.180 0.000 1.102 320 K HN 0.819 nan 8.250 nan 0.000 0.436 321 c N 5.376 123.868 118.600 -0.181 0.000 2.281 321 c HA 0.458 5.029 4.570 0.002 0.000 0.325 321 c C -0.507 173.414 174.090 -0.281 0.000 1.282 321 c CA -0.684 55.258 56.329 -0.646 0.000 1.640 321 c CB -0.097 41.848 42.510 -0.943 0.000 2.288 321 c HN 0.912 nan 8.230 nan 0.000 0.507 322 K N 5.505 125.789 120.400 -0.192 0.000 2.265 322 K HA 0.657 4.978 4.320 0.002 0.000 0.267 322 K C -1.371 175.153 176.600 -0.126 0.000 0.994 322 K CA -0.394 55.855 56.287 -0.063 0.000 0.860 322 K CB 1.222 33.797 32.500 0.125 0.000 1.099 322 K HN 0.644 nan 8.250 nan 0.000 0.448 323 V N 3.272 123.090 119.914 -0.160 0.000 2.384 323 V HA 0.292 4.414 4.120 0.002 0.000 0.287 323 V C -0.602 175.365 176.094 -0.211 0.000 1.020 323 V CA -0.690 61.449 62.300 -0.268 0.000 0.850 323 V CB 1.687 33.349 31.823 -0.269 0.000 0.987 323 V HN 0.785 nan 8.190 nan 0.000 0.436 324 S N 5.380 120.938 115.700 -0.236 0.000 2.454 324 S HA 0.598 5.069 4.470 0.002 0.000 0.306 324 S C -0.460 174.044 174.600 -0.160 0.000 1.100 324 S CA -0.702 57.406 58.200 -0.154 0.000 1.087 324 S CB 1.086 64.223 63.200 -0.106 0.000 1.019 324 S HN 0.852 nan 8.310 nan 0.000 0.480 325 N N 1.299 119.933 118.700 -0.108 0.000 2.504 325 N HA 0.212 4.953 4.740 0.002 0.000 0.268 325 N C -0.092 175.388 175.510 -0.050 0.000 1.184 325 N CA -0.476 52.524 53.050 -0.083 0.000 0.875 325 N CB 1.460 39.898 38.487 -0.082 0.000 1.630 325 N HN 0.352 nan 8.380 nan 0.000 0.486 326 K N 1.374 121.755 120.400 -0.031 0.000 2.362 326 K HA 0.128 4.449 4.320 0.002 0.000 0.200 326 K C 1.481 178.074 176.600 -0.012 0.000 1.046 326 K CA 1.375 57.652 56.287 -0.018 0.000 0.952 326 K CB -0.034 32.462 32.500 -0.007 0.000 0.753 326 K HN 0.550 nan 8.250 nan 0.000 0.466 327 A N 0.100 122.914 122.820 -0.010 0.000 2.238 327 A HA 0.168 4.490 4.320 0.002 0.000 0.208 327 A C 0.152 177.728 177.584 -0.014 0.000 1.177 327 A CA 0.114 52.149 52.037 -0.005 0.000 0.804 327 A CB -0.156 18.848 19.000 0.006 0.000 0.823 327 A HN 0.137 nan 8.150 nan 0.000 0.482 328 L N -0.571 120.638 121.223 -0.025 0.000 2.322 328 L HA 0.324 4.665 4.340 0.002 0.000 0.279 328 L C -1.508 175.345 176.870 -0.028 0.000 1.036 328 L CA -2.002 52.820 54.840 -0.031 0.000 0.807 328 L CB 1.424 43.455 42.059 -0.047 0.000 1.226 328 L HN 0.009 nan 8.230 nan 0.000 0.433 329 P HA -0.030 nan 4.420 nan 0.000 0.217 329 P C -0.137 177.146 177.300 -0.027 0.000 1.150 329 P CA 0.742 63.828 63.100 -0.023 0.000 0.832 329 P CB 0.356 32.043 31.700 -0.022 0.000 0.787 330 A N -2.039 120.760 122.820 -0.035 0.000 2.593 330 A HA 0.648 4.969 4.320 0.002 0.000 0.290 330 A C -2.939 174.614 177.584 -0.051 0.000 1.126 330 A CA -1.645 50.369 52.037 -0.039 0.000 0.695 330 A CB 0.291 19.268 19.000 -0.037 0.000 1.290 330 A HN -0.220 nan 8.150 nan 0.000 0.414 331 P HA 0.382 nan 4.420 nan 0.000 0.269 331 P C -0.850 176.404 177.300 -0.076 0.000 1.209 331 P CA 0.216 63.275 63.100 -0.069 0.000 0.776 331 P CB 0.333 31.998 31.700 -0.057 0.000 0.876 332 I N 2.217 122.730 120.570 -0.095 0.000 2.353 332 I HA 0.199 4.371 4.170 0.002 0.000 0.293 332 I C 0.676 176.730 176.117 -0.105 0.000 0.992 332 I CA -0.247 60.992 61.300 -0.102 0.000 1.268 332 I CB 0.842 38.768 38.000 -0.123 0.000 1.387 332 I HN 0.216 nan 8.210 nan 0.000 0.478 333 E N 6.593 126.736 120.200 -0.095 0.000 2.158 333 E HA 0.427 4.778 4.350 0.002 0.000 0.271 333 E C -1.036 175.510 176.600 -0.090 0.000 0.911 333 E CA -1.030 55.317 56.400 -0.088 0.000 0.767 333 E CB 2.007 31.661 29.700 -0.076 0.000 1.120 333 E HN 0.234 nan 8.360 nan 0.000 0.405 334 K N 1.807 122.151 120.400 -0.093 0.000 2.324 334 K HA 0.517 4.839 4.320 0.002 0.000 0.253 334 K C -0.677 175.909 176.600 -0.024 0.000 0.932 334 K CA -0.634 55.606 56.287 -0.079 0.000 0.799 334 K CB 2.279 34.710 32.500 -0.114 0.000 1.154 334 K HN 0.389 nan 8.250 nan 0.000 0.425 335 T N 2.846 117.406 114.554 0.010 0.000 2.893 335 T HA 0.749 5.101 4.350 0.002 0.000 0.291 335 T C -0.184 174.579 174.700 0.106 0.000 1.028 335 T CA -0.719 61.422 62.100 0.070 0.000 0.995 335 T CB 1.038 69.930 68.868 0.040 0.000 1.051 335 T HN 0.621 nan 8.240 nan 0.000 0.470 336 I N -0.526 120.161 120.570 0.195 0.000 3.006 336 I HA 0.917 5.089 4.170 0.002 0.000 0.306 336 I C -0.879 175.407 176.117 0.281 0.000 1.250 336 I CA -0.923 60.517 61.300 0.233 0.000 0.996 336 I CB 2.500 40.677 38.000 0.295 0.000 1.261 336 I HN 0.758 nan 8.210 nan 0.000 0.442 337 S N 1.867 117.648 115.700 0.135 0.000 2.615 337 S HA 0.394 4.866 4.470 0.002 0.000 0.268 337 S C -1.157 173.124 174.600 -0.531 0.000 1.146 337 S CA -1.132 56.934 58.200 -0.223 0.000 0.818 337 S CB 1.512 64.616 63.200 -0.160 0.000 1.111 337 S HN 0.985 nan 8.310 nan 0.000 0.465 338 K N 0.686 120.392 120.400 -1.157 0.000 2.414 338 K HA 0.472 4.793 4.320 0.002 0.000 0.272 338 K C 0.603 177.028 176.600 -0.292 0.000 0.993 338 K CA 0.160 55.980 56.287 -0.779 0.000 0.964 338 K CB 0.302 32.226 32.500 -0.961 0.000 0.925 338 K HN 0.893 nan 8.250 nan 0.000 0.487 339 A N 3.904 126.647 122.820 -0.129 0.000 2.520 339 A HA 0.073 4.395 4.320 0.002 0.000 0.235 339 A C -0.271 177.323 177.584 0.017 0.000 1.065 339 A CA 0.068 52.088 52.037 -0.028 0.000 0.764 339 A CB 0.249 19.239 19.000 -0.017 0.000 1.002 339 A HN 0.606 nan 8.150 nan 0.000 0.502 340 K N 0.320 120.776 120.400 0.094 0.000 2.098 340 K HA 0.671 4.993 4.320 0.002 0.000 0.257 340 K C 0.414 177.179 176.600 0.275 0.000 0.999 340 K CA 0.692 57.052 56.287 0.122 0.000 0.924 340 K CB 0.962 33.503 32.500 0.067 0.000 1.028 340 K HN 1.782 nan 8.250 nan 0.000 0.466 341 G N 0.815 109.740 108.800 0.209 0.000 2.528 341 G HA2 -0.122 3.839 3.960 0.002 0.000 0.681 341 G HA3 -0.122 3.839 3.960 0.002 0.000 0.681 341 G C -1.198 173.834 174.900 0.220 0.000 1.340 341 G CA -0.912 44.288 45.100 0.167 0.000 0.855 341 G HN 0.329 nan 8.290 nan 0.000 0.649 342 Q N 0.762 120.617 119.800 0.091 0.000 2.274 342 Q HA 0.213 4.554 4.340 0.002 0.000 0.280 342 Q C -1.874 174.281 176.000 0.258 0.000 1.047 342 Q CA -0.681 55.199 55.803 0.128 0.000 0.907 342 Q CB 0.851 29.623 28.738 0.058 0.000 1.171 342 Q HN 0.337 nan 8.270 nan 0.000 0.381 343 P HA 0.154 nan 4.420 nan 0.000 0.271 343 P C -0.830 176.658 177.300 0.313 0.000 1.218 343 P CA 0.154 63.481 63.100 0.377 0.000 0.780 343 P CB 0.696 32.557 31.700 0.267 0.000 0.901 344 R N 1.015 121.737 120.500 0.369 0.000 2.621 344 R HA 0.303 4.644 4.340 0.002 0.000 0.292 344 R C -0.163 176.256 176.300 0.199 0.000 0.969 344 R CA -0.849 55.394 56.100 0.238 0.000 0.887 344 R CB 1.936 32.358 30.300 0.203 0.000 1.180 344 R HN 0.504 nan 8.270 nan 0.000 0.450 345 E N 4.190 124.470 120.200 0.135 0.000 2.344 345 E HA 0.129 4.480 4.350 0.002 0.000 0.270 345 E C -2.077 174.534 176.600 0.019 0.000 1.021 345 E CA -1.809 54.641 56.400 0.082 0.000 0.887 345 E CB 0.793 30.541 29.700 0.079 0.000 0.997 345 E HN 0.181 nan 8.360 nan 0.000 0.429 346 P HA 0.060 nan 4.420 nan 0.000 0.275 346 P C -1.362 175.869 177.300 -0.114 0.000 1.227 346 P CA 0.021 63.085 63.100 -0.061 0.000 0.781 346 P CB 0.626 32.178 31.700 -0.248 0.000 0.906 347 Q N 0.821 120.530 119.800 -0.152 0.000 2.271 347 Q HA 0.497 4.839 4.340 0.002 0.000 0.258 347 Q C -0.792 174.836 176.000 -0.620 0.000 0.936 347 Q CA -0.855 54.721 55.803 -0.378 0.000 0.909 347 Q CB 1.524 30.053 28.738 -0.348 0.000 1.253 347 Q HN 0.183 nan 8.270 nan 0.000 0.440 348 V N 3.559 123.065 119.914 -0.680 0.000 2.384 348 V HA 0.378 4.499 4.120 0.002 0.000 0.287 348 V C -1.251 174.509 176.094 -0.555 0.000 1.020 348 V CA -0.778 61.201 62.300 -0.533 0.000 0.850 348 V CB 0.319 31.945 31.823 -0.328 0.000 0.987 348 V HN 0.614 nan 8.190 nan 0.000 0.436 349 Y N 2.099 122.375 120.300 -0.041 0.000 2.338 349 Y HA 0.560 5.111 4.550 0.002 0.000 0.333 349 Y C 0.659 176.577 175.900 0.029 0.000 0.968 349 Y CA -1.183 56.916 58.100 -0.002 0.000 1.123 349 Y CB 1.954 40.420 38.460 0.010 0.000 1.165 349 Y HN 0.695 nan 8.280 nan 0.000 0.452 350 T N 2.288 116.965 114.554 0.205 0.000 2.845 350 T HA 0.828 5.180 4.350 0.002 0.000 0.288 350 T C -0.621 174.207 174.700 0.213 0.000 0.980 350 T CA -0.704 61.517 62.100 0.202 0.000 1.071 350 T CB 0.682 69.670 68.868 0.200 0.000 0.941 350 T HN 0.492 nan 8.240 nan 0.000 0.487 351 L N 4.161 125.509 121.223 0.209 0.000 2.381 351 L HA 0.540 4.881 4.340 0.002 0.000 0.274 351 L C -2.302 174.617 176.870 0.081 0.000 0.988 351 L CA -2.564 52.367 54.840 0.151 0.000 0.824 351 L CB 2.294 44.441 42.059 0.148 0.000 1.263 351 L HN 0.470 nan 8.230 nan 0.000 0.410 352 P HA 0.303 nan 4.420 nan 0.000 0.275 352 P C -2.684 174.508 177.300 -0.179 0.000 1.266 352 P CA -1.485 61.573 63.100 -0.070 0.000 0.793 352 P CB -0.375 31.466 31.700 0.236 0.000 1.074 353 P HA 0.076 nan 4.420 nan 0.000 0.272 353 P C 0.127 177.360 177.300 -0.110 0.000 1.223 353 P CA -0.069 62.862 63.100 -0.281 0.000 0.784 353 P CB 0.147 31.593 31.700 -0.424 0.000 0.923 354 S N 1.308 116.958 115.700 -0.082 0.000 2.576 354 S HA 0.067 4.538 4.470 0.002 0.000 0.276 354 S C 1.374 175.963 174.600 -0.018 0.000 1.339 354 S CA -0.405 57.775 58.200 -0.034 0.000 1.039 354 S CB 0.423 63.600 63.200 -0.038 0.000 0.902 354 S HN 0.339 nan 8.310 nan 0.000 0.516 355 R N 2.926 123.432 120.500 0.010 0.000 2.120 355 R HA -0.015 4.327 4.340 0.002 0.000 0.234 355 R C 1.120 177.425 176.300 0.008 0.000 1.123 355 R CA 1.760 57.875 56.100 0.024 0.000 0.975 355 R CB -1.084 29.236 30.300 0.033 0.000 0.866 355 R HN 0.535 nan 8.270 nan 0.000 0.446 356 D N 0.949 121.347 120.400 -0.003 0.000 2.221 356 D HA -0.179 4.462 4.640 0.002 0.000 0.204 356 D C 1.405 177.694 176.300 -0.018 0.000 0.982 356 D CA 1.261 55.256 54.000 -0.009 0.000 0.857 356 D CB -0.169 40.623 40.800 -0.014 0.000 0.934 356 D HN 0.572 nan 8.370 nan 0.000 0.475 357 E N -0.145 120.037 120.200 -0.031 0.000 2.481 357 E HA 0.019 4.371 4.350 0.002 0.000 0.195 357 E C 1.564 178.144 176.600 -0.034 0.000 1.047 357 E CA -0.096 56.276 56.400 -0.046 0.000 0.867 357 E CB 0.053 29.704 29.700 -0.082 0.000 0.858 357 E HN 0.263 nan 8.360 nan 0.000 0.513 358 L N 0.610 121.827 121.223 -0.008 0.000 2.622 358 L HA -0.043 4.298 4.340 0.002 0.000 0.233 358 L C 2.333 179.211 176.870 0.013 0.000 1.156 358 L CA 1.090 55.939 54.840 0.015 0.000 0.866 358 L CB -0.293 41.793 42.059 0.045 0.000 0.980 358 L HN 0.244 nan 8.230 nan 0.000 0.448 359 T N -3.831 110.724 114.554 0.002 0.000 3.085 359 T HA 0.018 4.369 4.350 0.002 0.000 0.263 359 T C 0.958 175.656 174.700 -0.003 0.000 1.127 359 T CA 0.131 62.232 62.100 0.002 0.000 1.103 359 T CB 0.080 68.947 68.868 -0.002 0.000 0.921 359 T HN 0.047 nan 8.240 nan 0.000 0.510 360 K N 2.030 122.424 120.400 -0.011 0.000 2.132 360 K HA 0.270 4.592 4.320 0.002 0.000 0.241 360 K C 0.960 177.554 176.600 -0.010 0.000 1.000 360 K CA -0.568 55.709 56.287 -0.016 0.000 0.911 360 K CB 0.726 33.207 32.500 -0.031 0.000 1.093 360 K HN 0.165 nan 8.250 nan 0.000 0.460 361 N N 0.697 119.390 118.700 -0.011 0.000 2.412 361 N HA -0.095 4.647 4.740 0.002 0.000 0.184 361 N C -0.548 174.956 175.510 -0.012 0.000 1.101 361 N CA 0.485 53.533 53.050 -0.003 0.000 0.881 361 N CB 0.705 39.191 38.487 -0.002 0.000 0.969 361 N HN 0.446 nan 8.380 nan 0.000 0.459 362 Q N 0.961 120.740 119.800 -0.035 0.000 2.372 362 Q HA 0.432 4.773 4.340 0.002 0.000 0.273 362 Q C -0.845 175.095 176.000 -0.100 0.000 1.078 362 Q CA -0.943 54.822 55.803 -0.063 0.000 0.806 362 Q CB 3.024 31.721 28.738 -0.067 0.000 1.332 362 Q HN 0.116 nan 8.270 nan 0.000 0.435 363 V N -1.598 118.222 119.914 -0.157 0.000 3.046 363 V HA 0.741 4.862 4.120 0.002 0.000 0.316 363 V C -0.407 175.501 176.094 -0.310 0.000 1.104 363 V CA -0.791 61.368 62.300 -0.234 0.000 1.006 363 V CB 2.119 33.752 31.823 -0.317 0.000 1.058 363 V HN 0.675 nan 8.190 nan 0.000 0.440 364 S N 2.926 118.432 115.700 -0.323 0.000 2.433 364 S HA 0.693 5.165 4.470 0.002 0.000 0.310 364 S C -0.483 173.870 174.600 -0.412 0.000 1.097 364 S CA -0.522 57.485 58.200 -0.322 0.000 1.103 364 S CB 0.792 63.868 63.200 -0.206 0.000 0.992 364 S HN 0.645 nan 8.310 nan 0.000 0.469 365 L N 3.436 124.363 121.223 -0.494 0.000 2.272 365 L HA 0.460 4.802 4.340 0.002 0.000 0.289 365 L C 0.001 176.761 176.870 -0.182 0.000 1.032 365 L CA -0.414 54.142 54.840 -0.472 0.000 0.810 365 L CB 1.320 42.946 42.059 -0.721 0.000 1.205 365 L HN 0.519 nan 8.230 nan 0.000 0.422 366 T N 1.529 116.132 114.554 0.081 0.000 2.824 366 T HA 0.264 4.615 4.350 0.002 0.000 0.280 366 T C -0.610 174.357 174.700 0.446 0.000 0.995 366 T CA -0.334 61.939 62.100 0.289 0.000 1.009 366 T CB 1.673 70.668 68.868 0.211 0.000 0.955 366 T HN 0.613 nan 8.240 nan 0.000 0.452 367 c N 5.550 124.439 118.600 0.481 0.000 2.316 367 c HA 0.712 5.284 4.570 0.002 0.000 0.324 367 c C -0.450 173.728 174.090 0.147 0.000 1.226 367 c CA -0.974 55.480 56.329 0.207 0.000 1.450 367 c CB -1.207 41.224 42.510 -0.132 0.000 2.123 367 c HN 0.874 nan 8.230 nan 0.000 0.454 368 L N 7.716 128.986 121.223 0.079 0.000 2.289 368 L HA 0.810 5.151 4.340 0.002 0.000 0.285 368 L C -0.780 176.021 176.870 -0.115 0.000 1.049 368 L CA 0.306 55.046 54.840 -0.167 0.000 0.804 368 L CB 1.441 43.438 42.059 -0.103 0.000 1.195 368 L HN 0.486 nan 8.230 nan 0.000 0.428 369 V N 5.706 125.562 119.914 -0.096 0.000 2.482 369 V HA 0.583 4.704 4.120 0.002 0.000 0.295 369 V C -0.373 175.853 176.094 0.219 0.000 1.026 369 V CA -0.650 61.633 62.300 -0.027 0.000 0.856 369 V CB 1.323 33.092 31.823 -0.089 0.000 1.001 369 V HN 0.919 nan 8.190 nan 0.000 0.424 370 K N 2.161 122.662 120.400 0.169 0.000 2.466 370 K HA 0.859 5.180 4.320 0.002 0.000 0.260 370 K C 0.617 177.321 176.600 0.174 0.000 1.011 370 K CA -0.324 56.095 56.287 0.220 0.000 0.871 370 K CB 2.014 34.582 32.500 0.115 0.000 1.404 370 K HN 1.060 nan 8.250 nan 0.000 0.450 371 G N 0.465 109.310 108.800 0.074 0.000 2.168 371 G HA2 -0.274 3.688 3.960 0.002 0.000 0.257 371 G HA3 -0.274 3.688 3.960 0.002 0.000 0.257 371 G C -0.316 174.640 174.900 0.093 0.000 0.997 371 G CA 0.798 45.926 45.100 0.047 0.000 0.708 371 G HN 0.652 nan 8.290 nan 0.000 0.520 372 F N -1.348 118.627 119.950 0.042 0.000 2.399 372 F HA 0.864 5.393 4.527 0.002 0.000 0.328 372 F C -0.235 175.710 175.800 0.242 0.000 1.084 372 F CA -2.495 55.475 58.000 -0.050 0.000 1.053 372 F CB 1.180 39.929 39.000 -0.418 0.000 1.209 372 F HN 0.156 nan 8.300 nan 0.000 0.502 373 Y N 2.243 122.760 120.300 0.362 0.000 2.480 373 Y HA 0.461 5.012 4.550 0.002 0.000 0.329 373 Y C -2.937 173.263 175.900 0.500 0.000 1.127 373 Y CA -2.449 55.908 58.100 0.428 0.000 1.037 373 Y CB 2.195 40.815 38.460 0.266 0.000 1.320 373 Y HN 0.456 nan 8.280 nan 0.000 0.446 374 P HA 0.084 nan 4.420 nan 0.000 0.275 374 P C 0.366 177.585 177.300 -0.134 0.000 1.270 374 P CA 0.366 62.974 63.100 -0.819 0.000 0.791 374 P CB 0.666 32.052 31.700 -0.523 0.000 1.089 375 S N -2.403 113.019 115.700 -0.464 0.000 2.555 375 S HA -0.047 4.424 4.470 0.002 0.000 0.230 375 S C 0.357 174.938 174.600 -0.031 0.000 0.978 375 S CA 0.344 58.254 58.200 -0.482 0.000 0.934 375 S CB -1.006 61.359 63.200 -1.392 0.000 0.766 375 S HN 0.286 nan 8.310 nan 0.000 0.533 376 D N 1.729 122.105 120.400 -0.039 0.000 2.371 376 D HA 0.486 5.128 4.640 0.002 0.000 0.256 376 D C -0.323 175.966 176.300 -0.018 0.000 1.193 376 D CA 0.369 54.349 54.000 -0.034 0.000 0.881 376 D CB 0.839 41.621 40.800 -0.031 0.000 1.143 376 D HN 0.436 nan 8.370 nan 0.000 0.473 377 I N 0.266 120.797 120.570 -0.065 0.000 2.947 377 I HA 0.542 4.713 4.170 0.002 0.000 0.301 377 I C -1.826 174.214 176.117 -0.127 0.000 1.453 377 I CA -0.688 60.531 61.300 -0.135 0.000 0.984 377 I CB 1.847 39.594 38.000 -0.421 0.000 1.333 377 I HN 0.370 nan 8.210 nan 0.000 0.475 378 A N 5.000 127.742 122.820 -0.131 0.000 2.393 378 A HA 0.839 5.161 4.320 0.002 0.000 0.306 378 A C -1.855 175.657 177.584 -0.121 0.000 1.050 378 A CA -0.467 51.519 52.037 -0.086 0.000 0.724 378 A CB 1.819 20.791 19.000 -0.047 0.000 1.248 378 A HN 0.398 nan 8.150 nan 0.000 0.424 379 V N 2.049 121.907 119.914 -0.094 0.000 2.709 379 V HA 0.613 4.734 4.120 0.002 0.000 0.308 379 V C -0.359 175.629 176.094 -0.177 0.000 1.062 379 V CA -0.440 61.750 62.300 -0.183 0.000 0.901 379 V CB 1.739 33.446 31.823 -0.193 0.000 1.003 379 V HN 1.047 nan 8.190 nan 0.000 0.425 380 E N 2.153 122.150 120.200 -0.339 0.000 2.446 380 E HA 0.599 4.950 4.350 0.002 0.000 0.276 380 E C -1.901 174.380 176.600 -0.532 0.000 0.969 380 E CA -0.726 55.444 56.400 -0.384 0.000 0.800 380 E CB 2.770 32.431 29.700 -0.064 0.000 1.341 380 E HN 0.561 nan 8.360 nan 0.000 0.460 381 W N 0.988 121.993 121.300 -0.493 0.000 2.844 381 W HA 0.384 5.045 4.660 0.002 0.000 0.340 381 W C -0.365 176.147 176.519 -0.012 0.000 1.093 381 W CA -0.313 56.899 57.345 -0.222 0.000 1.212 381 W CB 1.717 31.034 29.460 -0.238 0.000 1.422 381 W HN 0.501 nan 8.180 nan 0.000 0.515 382 E N 0.133 120.548 120.200 0.359 0.000 2.449 382 E HA 0.802 5.153 4.350 0.002 0.000 0.278 382 E C -1.553 175.212 176.600 0.275 0.000 0.992 382 E CA -1.183 55.379 56.400 0.270 0.000 0.807 382 E CB 2.164 31.963 29.700 0.166 0.000 1.350 382 E HN 0.104 nan 8.360 nan 0.000 0.462 383 S N 0.214 116.002 115.700 0.147 0.000 2.566 383 S HA 0.344 4.815 4.470 0.002 0.000 0.273 383 S C -0.545 174.034 174.600 -0.035 0.000 1.157 383 S CA -0.283 57.904 58.200 -0.022 0.000 0.938 383 S CB 0.644 63.741 63.200 -0.172 0.000 1.087 383 S HN 0.730 nan 8.310 nan 0.000 0.474 384 N N 2.210 120.869 118.700 -0.069 0.000 2.857 384 N HA -0.206 4.535 4.740 0.002 0.000 0.242 384 N C 0.755 176.262 175.510 -0.005 0.000 0.983 384 N CA 2.167 55.191 53.050 -0.043 0.000 0.934 384 N CB -1.402 37.055 38.487 -0.050 0.000 1.115 384 N HN 1.628 nan 8.380 nan 0.000 0.593 385 G N -1.856 106.955 108.800 0.018 0.000 2.192 385 G HA2 -0.219 3.742 3.960 0.002 0.000 0.193 385 G HA3 -0.219 3.742 3.960 0.002 0.000 0.193 385 G C -0.335 174.591 174.900 0.044 0.000 0.999 385 G CA 0.226 45.344 45.100 0.031 0.000 0.659 385 G HN 0.333 nan 8.290 nan 0.000 0.503 386 Q N 0.230 120.062 119.800 0.054 0.000 2.351 386 Q HA 0.533 4.875 4.340 0.002 0.000 0.273 386 Q C -2.717 173.349 176.000 0.110 0.000 1.077 386 Q CA -1.873 53.972 55.803 0.070 0.000 0.843 386 Q CB 2.662 31.435 28.738 0.058 0.000 1.367 386 Q HN 0.222 nan 8.270 nan 0.000 0.449 387 P HA 0.121 nan 4.420 nan 0.000 0.279 387 P C -0.503 176.924 177.300 0.212 0.000 1.318 387 P CA -0.251 62.953 63.100 0.173 0.000 0.819 387 P CB 0.581 32.376 31.700 0.159 0.000 0.927 388 E N 3.439 123.803 120.200 0.272 0.000 2.299 388 E HA 0.076 4.427 4.350 0.002 0.000 0.272 388 E C 0.784 177.610 176.600 0.376 0.000 1.043 388 E CA 0.194 56.768 56.400 0.289 0.000 0.895 388 E CB 0.337 30.235 29.700 0.329 0.000 1.011 388 E HN 0.380 nan 8.360 nan 0.000 0.432 389 N N 2.275 121.133 118.700 0.264 0.000 2.220 389 N HA -0.061 4.681 4.740 0.002 0.000 0.195 389 N C 0.334 175.862 175.510 0.030 0.000 1.123 389 N CA 0.015 53.193 53.050 0.213 0.000 0.874 389 N CB 0.346 38.883 38.487 0.084 0.000 0.995 389 N HN 0.424 nan 8.380 nan 0.000 0.498 390 N N 1.148 119.885 118.700 0.062 0.000 3.243 390 N HA -0.033 4.708 4.740 0.002 0.000 0.310 390 N C -1.093 174.403 175.510 -0.023 0.000 1.313 390 N CA -0.082 52.948 53.050 -0.033 0.000 1.204 390 N CB -0.175 38.289 38.487 -0.038 0.000 1.483 390 N HN 0.178 nan 8.380 nan 0.000 0.553 391 Y N -1.136 119.123 120.300 -0.068 0.000 2.605 391 Y HA 0.656 5.207 4.550 0.002 0.000 0.343 391 Y C -1.210 174.699 175.900 0.015 0.000 1.036 391 Y CA -1.210 56.847 58.100 -0.073 0.000 1.065 391 Y CB 1.126 39.555 38.460 -0.052 0.000 1.288 391 Y HN -0.225 nan 8.280 nan 0.000 0.481 392 K N 1.515 122.033 120.400 0.197 0.000 2.464 392 K HA 0.534 4.855 4.320 0.002 0.000 0.253 392 K C -1.539 175.216 176.600 0.259 0.000 0.933 392 K CA -0.781 55.587 56.287 0.134 0.000 0.801 392 K CB 2.392 34.920 32.500 0.047 0.000 1.271 392 K HN 0.919 nan 8.250 nan 0.000 0.430 393 T N 1.243 115.938 114.554 0.234 0.000 2.841 393 T HA 0.293 4.645 4.350 0.002 0.000 0.283 393 T C 0.045 174.836 174.700 0.152 0.000 1.000 393 T CA -0.636 61.601 62.100 0.229 0.000 0.977 393 T CB 1.481 70.493 68.868 0.240 0.000 0.979 393 T HN 0.670 nan 8.240 nan 0.000 0.446 394 T N 1.888 116.538 114.554 0.161 0.000 2.860 394 T HA 0.427 4.779 4.350 0.002 0.000 0.299 394 T C -2.512 172.240 174.700 0.086 0.000 1.045 394 T CA -1.417 60.754 62.100 0.118 0.000 1.071 394 T CB -0.000 68.955 68.868 0.146 0.000 0.985 394 T HN 0.184 nan 8.240 nan 0.000 0.537 395 P HA 0.339 nan 4.420 nan 0.000 0.272 395 P C -2.553 174.758 177.300 0.018 0.000 1.240 395 P CA -1.525 61.596 63.100 0.034 0.000 0.791 395 P CB -0.704 31.010 31.700 0.022 0.000 0.978 396 P HA 0.088 nan 4.420 nan 0.000 0.269 396 P C -0.872 176.421 177.300 -0.011 0.000 1.209 396 P CA 0.317 63.441 63.100 0.039 0.000 0.776 396 P CB 0.359 32.060 31.700 0.001 0.000 0.876 397 V N 3.744 123.546 119.914 -0.188 0.000 2.540 397 V HA 0.230 4.351 4.120 0.002 0.000 0.302 397 V C 0.037 176.070 176.094 -0.103 0.000 1.035 397 V CA -0.954 61.200 62.300 -0.243 0.000 0.873 397 V CB 1.785 33.170 31.823 -0.731 0.000 0.992 397 V HN 0.383 nan 8.190 nan 0.000 0.428 398 L N 4.244 125.450 121.223 -0.028 0.000 2.418 398 L HA 0.346 4.687 4.340 0.002 0.000 0.274 398 L C 0.190 176.990 176.870 -0.116 0.000 1.135 398 L CA 0.855 55.483 54.840 -0.354 0.000 0.870 398 L CB 0.308 42.212 42.059 -0.257 0.000 1.154 398 L HN 0.670 nan 8.230 nan 0.000 0.462 399 D N 1.467 121.787 120.400 -0.134 0.000 2.423 399 D HA 0.171 4.813 4.640 0.002 0.000 0.255 399 D C 0.999 177.262 176.300 -0.060 0.000 1.174 399 D CA 0.465 54.486 54.000 0.035 0.000 1.008 399 D CB 1.794 42.628 40.800 0.058 0.000 1.101 399 D HN 0.687 nan 8.370 nan 0.000 0.516 400 S N -0.186 115.493 115.700 -0.035 0.000 2.474 400 S HA -0.168 4.304 4.470 0.002 0.000 0.235 400 S C 0.852 175.413 174.600 -0.065 0.000 0.997 400 S CA 0.810 58.983 58.200 -0.045 0.000 0.949 400 S CB -0.112 63.069 63.200 -0.032 0.000 0.766 400 S HN 0.550 nan 8.310 nan 0.000 0.517 401 D N -0.061 120.291 120.400 -0.079 0.000 2.368 401 D HA 0.289 4.931 4.640 0.002 0.000 0.218 401 D C 1.317 177.543 176.300 -0.123 0.000 1.112 401 D CA 0.352 54.302 54.000 -0.084 0.000 0.834 401 D CB -0.399 40.362 40.800 -0.065 0.000 0.953 401 D HN 0.471 nan 8.370 nan 0.000 0.505 402 G N 0.266 108.965 108.800 -0.169 0.000 2.205 402 G HA2 -0.309 3.652 3.960 0.002 0.000 0.261 402 G HA3 -0.309 3.652 3.960 0.002 0.000 0.261 402 G C 0.527 175.251 174.900 -0.293 0.000 0.980 402 G CA 0.601 45.564 45.100 -0.230 0.000 0.632 402 G HN 0.826 nan 8.290 nan 0.000 0.533 403 S N -0.596 114.959 115.700 -0.242 0.000 2.694 403 S HA 0.867 5.338 4.470 0.002 0.000 0.278 403 S C -0.160 174.151 174.600 -0.482 0.000 1.152 403 S CA -0.659 57.433 58.200 -0.181 0.000 1.010 403 S CB 1.575 64.735 63.200 -0.067 0.000 1.104 403 S HN 0.468 nan 8.310 nan 0.000 0.547 404 F N 0.095 119.799 119.950 -0.410 0.000 2.598 404 F HA 0.775 5.303 4.527 0.002 0.000 0.327 404 F C -0.260 175.068 175.800 -0.787 0.000 1.057 404 F CA -1.045 56.578 58.000 -0.628 0.000 0.957 404 F CB 1.884 40.347 39.000 -0.895 0.000 1.278 404 F HN 0.768 nan 8.300 nan 0.000 0.484 405 F N 0.954 120.732 119.950 -0.287 0.000 2.664 405 F HA 0.914 5.442 4.527 0.002 0.000 0.317 405 F C -2.009 173.892 175.800 0.167 0.000 1.108 405 F CA -1.511 56.457 58.000 -0.053 0.000 0.957 405 F CB 1.438 40.407 39.000 -0.052 0.000 1.365 405 F HN 0.389 nan 8.300 nan 0.000 0.475 406 L N -0.419 120.945 121.223 0.235 0.000 2.765 406 L HA 0.721 5.062 4.340 0.002 0.000 0.263 406 L C -2.295 174.651 176.870 0.127 0.000 1.068 406 L CA -1.604 53.315 54.840 0.131 0.000 0.903 406 L CB 1.315 43.480 42.059 0.177 0.000 1.512 406 L HN 0.769 nan 8.230 nan 0.000 0.404 407 Y N -0.744 119.687 120.300 0.219 0.000 2.477 407 Y HA 0.767 5.319 4.550 0.002 0.000 0.347 407 Y C -0.055 175.958 175.900 0.189 0.000 0.981 407 Y CA -0.446 57.782 58.100 0.214 0.000 1.033 407 Y CB 2.592 41.180 38.460 0.212 0.000 1.245 407 Y HN 0.788 nan 8.280 nan 0.000 0.455 408 S N 2.989 118.923 115.700 0.389 0.000 2.473 408 S HA 0.507 4.978 4.470 0.002 0.000 0.307 408 S C -1.228 173.664 174.600 0.486 0.000 1.094 408 S CA -0.807 57.644 58.200 0.418 0.000 1.070 408 S CB 0.641 64.074 63.200 0.388 0.000 1.019 408 S HN 0.614 nan 8.310 nan 0.000 0.480 409 K N 4.489 125.086 120.400 0.327 0.000 2.394 409 K HA 0.519 4.840 4.320 0.002 0.000 0.260 409 K C -1.394 175.146 176.600 -0.099 0.000 0.967 409 K CA -0.786 55.561 56.287 0.101 0.000 0.855 409 K CB 0.981 33.507 32.500 0.042 0.000 1.101 409 K HN 0.526 nan 8.250 nan 0.000 0.433 410 L N 3.652 124.549 121.223 -0.544 0.000 2.282 410 L HA 0.453 4.795 4.340 0.002 0.000 0.288 410 L C -1.016 175.524 176.870 -0.549 0.000 1.033 410 L CA 0.373 54.734 54.840 -0.797 0.000 0.807 410 L CB 1.791 42.757 42.059 -1.821 0.000 1.209 410 L HN 0.582 nan 8.230 nan 0.000 0.423 411 T N 5.541 119.889 114.554 -0.344 0.000 2.771 411 T HA 0.667 5.019 4.350 0.002 0.000 0.281 411 T C -0.479 174.069 174.700 -0.254 0.000 0.982 411 T CA -0.277 61.657 62.100 -0.277 0.000 0.978 411 T CB 1.196 69.962 68.868 -0.170 0.000 0.930 411 T HN 0.651 nan 8.240 nan 0.000 0.447 412 V N 0.024 119.777 119.914 -0.269 0.000 3.102 412 V HA 0.663 4.785 4.120 0.002 0.000 0.312 412 V C -0.851 175.193 176.094 -0.084 0.000 1.135 412 V CA -1.335 60.860 62.300 -0.174 0.000 1.022 412 V CB 1.982 33.647 31.823 -0.264 0.000 1.056 412 V HN 0.562 nan 8.190 nan 0.000 0.436 413 D N 1.805 122.204 120.400 -0.002 0.000 2.458 413 D HA 0.124 4.766 4.640 0.002 0.000 0.243 413 D C 0.961 177.300 176.300 0.064 0.000 1.146 413 D CA 0.446 54.462 54.000 0.026 0.000 0.877 413 D CB 1.588 42.419 40.800 0.051 0.000 1.176 413 D HN 0.855 nan 8.370 nan 0.000 0.461 414 K N 1.514 121.947 120.400 0.054 0.000 2.113 414 K HA -0.222 4.100 4.320 0.002 0.000 0.208 414 K C 1.867 178.569 176.600 0.172 0.000 1.047 414 K CA 1.326 57.678 56.287 0.108 0.000 0.928 414 K CB 0.028 32.573 32.500 0.075 0.000 0.716 414 K HN 0.228 nan 8.250 nan 0.000 0.446 415 S N 0.350 116.122 115.700 0.120 0.000 2.365 415 S HA -0.154 4.318 4.470 0.002 0.000 0.225 415 S C 1.834 176.521 174.600 0.146 0.000 1.039 415 S CA 1.435 59.702 58.200 0.111 0.000 1.033 415 S CB -0.178 63.067 63.200 0.076 0.000 0.887 415 S HN 0.384 nan 8.310 nan 0.000 0.447 416 R N -0.389 120.221 120.500 0.183 0.000 2.117 416 R HA -0.143 4.198 4.340 0.002 0.000 0.243 416 R C 2.282 178.797 176.300 0.360 0.000 1.143 416 R CA 1.678 57.929 56.100 0.251 0.000 0.968 416 R CB -0.442 30.054 30.300 0.326 0.000 0.863 416 R HN 0.685 nan 8.270 nan 0.000 0.444 417 W N 1.795 123.197 121.300 0.169 0.000 2.443 417 W HA -0.120 4.541 4.660 0.003 0.000 0.296 417 W C 1.359 177.950 176.519 0.120 0.000 1.202 417 W CA 0.972 58.424 57.345 0.179 0.000 1.312 417 W CB -0.018 29.474 29.460 0.053 0.000 1.120 417 W HN 0.134 nan 8.180 nan 0.000 0.536 418 Q N 0.395 120.256 119.800 0.102 0.000 2.224 418 Q HA -0.218 4.123 4.340 0.002 0.000 0.203 418 Q C 2.037 177.988 176.000 -0.082 0.000 0.970 418 Q CA 1.251 57.030 55.803 -0.040 0.000 0.865 418 Q CB -0.313 28.470 28.738 0.074 0.000 0.922 418 Q HN 0.490 nan 8.270 nan 0.000 0.445 419 Q N -0.862 118.922 119.800 -0.027 0.000 2.482 419 Q HA 0.004 4.345 4.340 0.002 0.000 0.209 419 Q C 0.804 176.755 176.000 -0.082 0.000 0.961 419 Q CA 0.523 56.305 55.803 -0.035 0.000 0.945 419 Q CB 0.450 29.192 28.738 0.005 0.000 1.012 419 Q HN 0.568 nan 8.270 nan 0.000 0.515 420 G N 0.897 109.605 108.800 -0.153 0.000 2.157 420 G HA2 -0.240 3.721 3.960 0.002 0.000 0.239 420 G HA3 -0.240 3.721 3.960 0.002 0.000 0.239 420 G C -0.292 174.521 174.900 -0.145 0.000 0.982 420 G CA -0.130 44.859 45.100 -0.185 0.000 0.650 420 G HN 0.353 nan 8.290 nan 0.000 0.527 421 N N -0.181 118.461 118.700 -0.097 0.000 2.454 421 N HA 0.392 5.133 4.740 0.002 0.000 0.254 421 N C 0.290 175.659 175.510 -0.234 0.000 1.228 421 N CA 0.376 53.318 53.050 -0.181 0.000 0.900 421 N CB 1.239 39.594 38.487 -0.221 0.000 1.089 421 N HN 0.191 nan 8.380 nan 0.000 0.449 422 V N 2.978 122.709 119.914 -0.306 0.000 2.439 422 V HA 0.433 4.554 4.120 0.002 0.000 0.282 422 V C -0.341 175.566 176.094 -0.311 0.000 1.039 422 V CA -0.382 61.827 62.300 -0.152 0.000 0.913 422 V CB 0.071 31.859 31.823 -0.059 0.000 0.983 422 V HN 0.459 nan 8.190 nan 0.000 0.460 423 F N 1.357 121.442 119.950 0.226 0.000 2.556 423 F HA 0.729 5.257 4.527 0.002 0.000 0.327 423 F C 0.508 176.478 175.800 0.284 0.000 1.059 423 F CA -0.486 57.684 58.000 0.284 0.000 0.953 423 F CB 2.299 41.511 39.000 0.354 0.000 1.227 423 F HN 0.362 nan 8.300 nan 0.000 0.478 424 S N 0.402 116.384 115.700 0.470 0.000 2.547 424 S HA 0.362 4.834 4.470 0.002 0.000 0.281 424 S C -1.556 173.032 174.600 -0.020 0.000 1.118 424 S CA -0.691 57.629 58.200 0.200 0.000 0.947 424 S CB 1.684 64.943 63.200 0.099 0.000 1.053 424 S HN 0.791 nan 8.310 nan 0.000 0.482 425 c N 3.771 122.127 118.600 -0.406 0.000 2.255 425 c HA 0.716 5.287 4.570 0.002 0.000 0.326 425 c C 0.265 174.015 174.090 -0.568 0.000 1.258 425 c CA -0.220 55.537 56.329 -0.953 0.000 1.676 425 c CB -1.041 40.763 42.510 -1.176 0.000 2.314 425 c HN 0.824 nan 8.230 nan 0.000 0.509 426 S N 4.191 119.576 115.700 -0.525 0.000 2.462 426 S HA 0.681 5.153 4.470 0.002 0.000 0.294 426 S C -0.552 173.769 174.600 -0.466 0.000 1.144 426 S CA -0.503 57.412 58.200 -0.476 0.000 1.088 426 S CB 1.485 64.518 63.200 -0.279 0.000 1.009 426 S HN 0.707 nan 8.310 nan 0.000 0.484 427 V N 4.301 123.912 119.914 -0.504 0.000 2.588 427 V HA 0.501 4.623 4.120 0.002 0.000 0.304 427 V C -0.638 175.286 176.094 -0.283 0.000 1.042 427 V CA -0.564 61.517 62.300 -0.364 0.000 0.877 427 V CB 1.726 33.339 31.823 -0.350 0.000 0.996 427 V HN 0.861 nan 8.190 nan 0.000 0.425 428 M N 4.666 124.175 119.600 -0.152 0.000 2.190 428 M HA 0.597 5.079 4.480 0.002 0.000 0.312 428 M C -0.984 175.299 176.300 -0.027 0.000 0.990 428 M CA -0.233 55.052 55.300 -0.026 0.000 0.927 428 M CB 1.606 34.231 32.600 0.042 0.000 1.571 428 M HN 0.860 nan 8.290 nan 0.000 0.427 429 H N -0.134 118.872 119.070 -0.108 0.000 3.046 429 H HA 0.185 4.742 4.556 0.002 0.000 0.361 429 H C 0.115 175.373 175.328 -0.116 0.000 1.235 429 H CA -0.475 55.487 56.048 -0.143 0.000 1.146 429 H CB 1.725 31.382 29.762 -0.176 0.000 1.859 429 H HN 0.787 nan 8.280 nan 0.000 0.548 430 E N 2.650 122.457 120.200 -0.655 0.000 2.160 430 E HA -0.150 4.202 4.350 0.002 0.000 0.195 430 E C 0.963 177.598 176.600 0.057 0.000 0.991 430 E CA 1.297 57.443 56.400 -0.424 0.000 0.810 430 E CB -0.079 29.386 29.700 -0.391 0.000 0.742 430 E HN 0.589 nan 8.360 nan 0.000 0.466 431 A N 0.655 123.646 122.820 0.285 0.000 2.302 431 A HA 0.211 4.533 4.320 0.002 0.000 0.219 431 A C 0.542 178.293 177.584 0.277 0.000 1.243 431 A CA -0.099 52.144 52.037 0.342 0.000 0.856 431 A CB -0.055 19.184 19.000 0.399 0.000 0.893 431 A HN 0.147 nan 8.150 nan 0.000 0.491 432 L N -0.413 120.975 121.223 0.276 0.000 2.331 432 L HA 0.324 4.665 4.340 0.002 0.000 0.275 432 L C 0.343 177.353 176.870 0.233 0.000 1.022 432 L CA -1.162 53.804 54.840 0.209 0.000 0.812 432 L CB 1.165 43.316 42.059 0.153 0.000 1.257 432 L HN 0.434 nan 8.230 nan 0.000 0.435 433 H N 2.669 121.797 119.070 0.097 0.000 2.964 433 H HA -0.009 4.549 4.556 0.002 0.000 0.328 433 H C 0.594 175.957 175.328 0.059 0.000 1.030 433 H CA 1.066 57.150 56.048 0.059 0.000 1.445 433 H CB 0.160 29.946 29.762 0.040 0.000 1.449 433 H HN 0.653 nan 8.280 nan 0.000 0.581 434 N N 2.442 120.871 118.700 -0.452 0.000 2.863 434 N HA -0.305 4.437 4.740 0.002 0.000 0.245 434 N C -0.573 174.880 175.510 -0.095 0.000 1.001 434 N CA 0.818 53.651 53.050 -0.361 0.000 0.901 434 N CB -1.290 37.050 38.487 -0.245 0.000 1.124 434 N HN 0.957 nan 8.380 nan 0.000 0.582 435 H N -3.254 115.824 119.070 0.013 0.000 2.861 435 H HA -0.244 4.313 4.556 0.002 0.000 0.289 435 H C -0.753 174.659 175.328 0.140 0.000 1.176 435 H CA 1.205 57.289 56.048 0.059 0.000 1.146 435 H CB -1.285 28.496 29.762 0.032 0.000 1.330 435 H HN 0.559 nan 8.280 nan 0.000 0.379 436 Y N -0.283 120.060 120.300 0.071 0.000 2.480 436 Y HA 0.464 5.015 4.550 0.002 0.000 0.329 436 Y C -0.937 174.969 175.900 0.009 0.000 1.127 436 Y CA -0.241 57.871 58.100 0.020 0.000 1.037 436 Y CB 2.290 40.750 38.460 -0.000 0.000 1.320 436 Y HN 0.120 nan 8.280 nan 0.000 0.446 437 T N 4.977 119.215 114.554 -0.527 0.000 2.894 437 T HA 0.487 4.838 4.350 0.002 0.000 0.309 437 T C -1.919 172.416 174.700 -0.609 0.000 1.208 437 T CA -0.490 61.384 62.100 -0.376 0.000 1.016 437 T CB 1.804 70.561 68.868 -0.185 0.000 1.192 437 T HN 0.718 nan 8.240 nan 0.000 0.491 438 Q N 2.055 121.654 119.800 -0.335 0.000 2.359 438 Q HA 0.516 4.857 4.340 0.002 0.000 0.274 438 Q C -1.318 174.593 176.000 -0.148 0.000 1.074 438 Q CA -1.066 54.574 55.803 -0.271 0.000 0.810 438 Q CB 2.176 30.834 28.738 -0.133 0.000 1.342 438 Q HN 0.331 nan 8.270 nan 0.000 0.427 439 K N 1.438 121.747 120.400 -0.151 0.000 2.471 439 K HA 0.492 4.813 4.320 0.002 0.000 0.252 439 K C -0.967 175.626 176.600 -0.011 0.000 0.938 439 K CA -0.435 55.810 56.287 -0.070 0.000 0.796 439 K CB 2.354 34.804 32.500 -0.084 0.000 1.161 439 K HN 0.517 nan 8.250 nan 0.000 0.425 440 S N 1.519 117.253 115.700 0.057 0.000 2.672 440 S HA 0.584 5.056 4.470 0.002 0.000 0.276 440 S C -0.801 173.923 174.600 0.207 0.000 1.207 440 S CA -0.627 57.652 58.200 0.132 0.000 1.002 440 S CB 0.705 63.971 63.200 0.109 0.000 0.998 440 S HN 0.439 nan 8.310 nan 0.000 0.542 441 L N 2.306 123.723 121.223 0.323 0.000 2.505 441 L HA 0.684 5.025 4.340 0.002 0.000 0.266 441 L C -0.889 176.303 176.870 0.537 0.000 0.954 441 L CA 0.213 55.314 54.840 0.436 0.000 0.852 441 L CB 1.528 43.900 42.059 0.522 0.000 1.282 441 L HN 0.792 nan 8.230 nan 0.000 0.403 442 S N 3.564 119.491 115.700 0.379 0.000 2.587 442 S HA 0.716 5.188 4.470 0.002 0.000 0.269 442 S C -1.201 173.211 174.600 -0.313 0.000 1.154 442 S CA -0.877 57.339 58.200 0.026 0.000 0.824 442 S CB 1.154 64.350 63.200 -0.006 0.000 1.118 442 S HN 0.841 nan 8.310 nan 0.000 0.462 443 L N 0.000 120.725 121.223 -0.830 0.000 2.949 443 L HA 0.000 4.341 4.340 0.002 0.000 0.249 443 L CA 0.000 54.466 54.840 -0.623 0.000 0.813 443 L CB 0.000 41.502 42.059 -0.929 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502