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 3fjt_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLYITR EPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLS 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 236 G C 0.000 174.897 174.900 -0.004 0.000 0.946 236 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 237 G N 1.266 110.060 108.800 -0.008 0.000 2.908 237 G HA2 0.521 4.460 3.960 -0.035 0.000 0.188 237 G HA3 0.521 4.460 3.960 -0.035 0.000 0.188 237 G C -1.905 172.992 174.900 -0.005 0.000 1.903 237 G CA 0.182 45.282 45.100 0.001 0.000 0.883 237 G HN 0.363 nan 8.290 nan 0.000 0.515 238 P HA 0.367 nan 4.420 nan 0.000 0.278 238 P C -0.939 176.323 177.300 -0.064 0.000 1.238 238 P CA 0.007 63.093 63.100 -0.023 0.000 0.794 238 P CB 1.761 33.441 31.700 -0.034 0.000 0.955 239 S N 0.492 116.149 115.700 -0.070 0.000 2.568 239 S HA 0.574 5.024 4.470 -0.035 0.000 0.293 239 S C -0.400 174.050 174.600 -0.250 0.000 1.089 239 S CA -0.634 57.457 58.200 -0.182 0.000 0.945 239 S CB 1.527 64.617 63.200 -0.183 0.000 1.077 239 S HN 0.225 nan 8.310 nan 0.000 0.485 240 V N 2.184 121.835 119.914 -0.438 0.000 2.715 240 V HA 0.681 4.780 4.120 -0.035 0.000 0.310 240 V C -1.307 174.362 176.094 -0.710 0.000 1.054 240 V CA -0.633 61.447 62.300 -0.367 0.000 0.928 240 V CB 1.245 32.912 31.823 -0.260 0.000 1.007 240 V HN 0.837 nan 8.190 nan 0.000 0.437 241 F N 3.255 123.151 119.950 -0.090 0.000 2.569 241 F HA 0.682 5.192 4.527 -0.028 0.000 0.312 241 F C -0.705 174.856 175.800 -0.399 0.000 1.109 241 F CA -0.707 57.118 58.000 -0.291 0.000 0.919 241 F CB 2.101 40.899 39.000 -0.337 0.000 1.211 241 F HN 0.283 nan 8.300 nan 0.000 0.446 242 L N 4.248 125.275 121.223 -0.326 0.000 2.342 242 L HA 0.619 4.938 4.340 -0.035 0.000 0.276 242 L C -1.646 175.062 176.870 -0.269 0.000 0.997 242 L CA -0.668 54.074 54.840 -0.164 0.000 0.838 242 L CB 0.446 42.497 42.059 -0.013 0.000 1.224 242 L HN 0.360 nan 8.230 nan 0.000 0.416 243 F N 6.297 126.346 119.950 0.165 0.000 2.450 243 F HA 0.733 5.242 4.527 -0.030 0.000 0.332 243 F C -1.851 173.981 175.800 0.053 0.000 1.093 243 F CA -1.805 56.254 58.000 0.098 0.000 1.003 243 F CB 1.083 40.117 39.000 0.056 0.000 1.151 243 F HN 0.399 nan 8.300 nan 0.000 0.474 244 P HA 0.299 nan 4.420 nan 0.000 0.279 244 P C -2.732 174.445 177.300 -0.204 0.000 1.276 244 P CA -1.676 61.419 63.100 -0.010 0.000 0.801 244 P CB 0.408 32.153 31.700 0.075 0.000 1.127 245 P HA 0.153 nan 4.420 nan 0.000 0.274 245 P C -0.444 176.628 177.300 -0.379 0.000 1.256 245 P CA -0.131 62.666 63.100 -0.506 0.000 0.795 245 P CB 0.417 31.644 31.700 -0.788 0.000 1.038 246 K N 1.443 121.677 120.400 -0.276 0.000 2.249 246 K HA 0.170 4.469 4.320 -0.035 0.000 0.280 246 K C -1.740 174.739 176.600 -0.201 0.000 1.033 246 K CA -1.693 54.485 56.287 -0.181 0.000 0.946 246 K CB -0.184 32.247 32.500 -0.115 0.000 1.005 246 K HN 0.222 nan 8.250 nan 0.000 0.469 247 P HA -0.225 nan 4.420 nan 0.000 0.217 247 P C 1.179 178.408 177.300 -0.119 0.000 1.151 247 P CA 1.528 64.545 63.100 -0.138 0.000 0.849 247 P CB 0.290 31.937 31.700 -0.088 0.000 0.787 248 K N -0.613 119.758 120.400 -0.047 0.000 2.097 248 K HA -0.148 4.151 4.320 -0.035 0.000 0.205 248 K C 1.353 177.999 176.600 0.077 0.000 1.050 248 K CA 1.444 57.768 56.287 0.062 0.000 0.938 248 K CB -0.325 32.236 32.500 0.102 0.000 0.718 248 K HN 0.022 nan 8.250 nan 0.000 0.442 249 D N -0.410 119.976 120.400 -0.024 0.000 2.312 249 D HA -0.093 4.527 4.640 -0.035 0.000 0.211 249 D C 1.593 177.865 176.300 -0.046 0.000 0.964 249 D CA 1.361 55.344 54.000 -0.028 0.000 0.877 249 D CB 0.116 40.835 40.800 -0.135 0.000 0.924 249 D HN 0.424 nan 8.370 nan 0.000 0.515 250 T N -2.349 112.129 114.554 -0.127 0.000 3.044 250 T HA 0.132 4.461 4.350 -0.035 0.000 0.250 250 T C 1.730 176.460 174.700 0.050 0.000 1.081 250 T CA 0.016 62.059 62.100 -0.095 0.000 1.040 250 T CB -0.077 68.645 68.868 -0.243 0.000 0.962 250 T HN 0.070 nan 8.240 nan 0.000 0.506 251 L N -0.689 120.450 121.223 -0.140 0.000 2.640 251 L HA 0.463 4.782 4.340 -0.035 0.000 0.230 251 L C -0.584 175.955 176.870 -0.552 0.000 1.123 251 L CA -0.405 54.203 54.840 -0.386 0.000 0.900 251 L CB 0.057 41.635 42.059 -0.801 0.000 1.146 251 L HN 0.231 nan 8.230 nan 0.000 0.484 252 Y N -1.373 119.011 120.300 0.140 0.000 2.433 252 Y HA 0.239 4.768 4.550 -0.034 0.000 0.337 252 Y C 0.803 176.591 175.900 -0.186 0.000 1.026 252 Y CA -1.201 56.894 58.100 -0.009 0.000 1.037 252 Y CB 1.316 39.784 38.460 0.014 0.000 1.245 252 Y HN -0.144 nan 8.280 nan 0.000 0.443 253 I N -1.274 119.178 120.570 -0.198 0.000 2.394 253 I HA -0.162 3.987 4.170 -0.035 0.000 0.251 253 I C 1.852 177.932 176.117 -0.063 0.000 1.136 253 I CA 1.362 62.432 61.300 -0.384 0.000 1.425 253 I CB -1.279 36.573 38.000 -0.247 0.000 1.079 253 I HN 0.644 nan 8.210 nan 0.000 0.425 254 T N 1.198 115.757 114.554 0.008 0.000 2.802 254 T HA -0.141 4.188 4.350 -0.035 0.000 0.269 254 T C 1.009 175.754 174.700 0.075 0.000 1.062 254 T CA 1.397 63.513 62.100 0.026 0.000 1.133 254 T CB -0.346 68.516 68.868 -0.011 0.000 0.852 254 T HN 0.414 nan 8.240 nan 0.000 0.485 255 R N 0.584 121.187 120.500 0.173 0.000 2.856 255 R HA 0.550 4.869 4.340 -0.035 0.000 0.258 255 R C -0.697 175.713 176.300 0.183 0.000 1.066 255 R CA -0.695 55.499 56.100 0.158 0.000 1.045 255 R CB 1.134 31.532 30.300 0.164 0.000 1.178 255 R HN 0.208 nan 8.270 nan 0.000 0.499 256 E N 2.177 122.401 120.200 0.039 0.000 2.256 256 E HA 0.221 4.550 4.350 -0.035 0.000 0.243 256 E C -2.339 174.167 176.600 -0.157 0.000 0.925 256 E CA -1.824 54.544 56.400 -0.053 0.000 0.748 256 E CB 1.285 30.956 29.700 -0.047 0.000 1.206 256 E HN 0.256 nan 8.360 nan 0.000 0.428 257 P HA 0.110 nan 4.420 nan 0.000 0.279 257 P C -0.618 176.480 177.300 -0.337 0.000 1.239 257 P CA -0.144 62.750 63.100 -0.343 0.000 0.789 257 P CB 1.252 32.666 31.700 -0.477 0.000 0.933 258 E N 0.561 120.570 120.200 -0.318 0.000 2.369 258 E HA 0.527 4.856 4.350 -0.035 0.000 0.270 258 E C -1.061 175.353 176.600 -0.310 0.000 0.909 258 E CA -1.244 54.977 56.400 -0.300 0.000 0.775 258 E CB 2.209 31.780 29.700 -0.215 0.000 1.270 258 E HN 0.065 nan 8.360 nan 0.000 0.445 259 V N 1.446 121.178 119.914 -0.303 0.000 2.459 259 V HA 0.383 4.483 4.120 -0.035 0.000 0.295 259 V C -0.614 175.504 176.094 0.039 0.000 1.029 259 V CA -0.452 61.761 62.300 -0.145 0.000 0.874 259 V CB 1.847 33.577 31.823 -0.155 0.000 0.985 259 V HN 0.707 nan 8.190 nan 0.000 0.438 260 T N 3.413 118.103 114.554 0.227 0.000 2.833 260 T HA 0.224 4.553 4.350 -0.035 0.000 0.297 260 T C -0.463 174.519 174.700 0.471 0.000 1.015 260 T CA -0.250 62.041 62.100 0.318 0.000 0.963 260 T CB 0.921 69.928 68.868 0.232 0.000 0.955 260 T HN 0.720 nan 8.240 nan 0.000 0.449 261 c N 5.003 123.918 118.600 0.526 0.000 2.325 261 c HA 0.637 5.186 4.570 -0.035 0.000 0.347 261 c C 0.135 174.466 174.090 0.402 0.000 1.263 261 c CA -0.246 56.315 56.329 0.388 0.000 1.806 261 c CB -1.332 41.325 42.510 0.244 0.000 2.405 261 c HN 0.726 nan 8.230 nan 0.000 0.537 262 V N 7.870 128.016 119.914 0.388 0.000 2.357 262 V HA 0.372 4.471 4.120 -0.035 0.000 0.284 262 V C -0.039 176.251 176.094 0.327 0.000 1.018 262 V CA -0.375 62.166 62.300 0.403 0.000 0.841 262 V CB 1.411 33.550 31.823 0.526 0.000 0.991 262 V HN 0.703 nan 8.190 nan 0.000 0.437 263 V N 6.448 126.538 119.914 0.294 0.000 2.394 263 V HA 0.628 4.727 4.120 -0.035 0.000 0.282 263 V C 0.102 176.304 176.094 0.179 0.000 1.031 263 V CA -0.354 62.043 62.300 0.161 0.000 0.881 263 V CB 1.604 33.467 31.823 0.066 0.000 0.982 263 V HN 0.754 nan 8.190 nan 0.000 0.451 264 V N 0.660 120.667 119.914 0.155 0.000 3.126 264 V HA 0.746 4.845 4.120 -0.035 0.000 0.314 264 V C -0.333 175.822 176.094 0.103 0.000 1.138 264 V CA -0.999 61.396 62.300 0.158 0.000 1.034 264 V CB 1.914 33.868 31.823 0.218 0.000 1.075 264 V HN 0.752 nan 8.190 nan 0.000 0.442 265 D N -0.378 120.079 120.400 0.095 0.000 2.716 265 D HA -0.122 4.497 4.640 -0.035 0.000 0.239 265 D C -0.148 176.187 176.300 0.059 0.000 1.125 265 D CA 0.949 54.989 54.000 0.066 0.000 0.681 265 D CB -1.376 39.459 40.800 0.057 0.000 1.070 265 D HN 0.769 nan 8.370 nan 0.000 0.432 266 V N 0.432 120.396 119.914 0.084 0.000 2.408 266 V HA 0.204 4.303 4.120 -0.035 0.000 0.267 266 V C 1.226 177.396 176.094 0.127 0.000 1.047 266 V CA -0.610 61.753 62.300 0.106 0.000 0.937 266 V CB 1.706 33.621 31.823 0.154 0.000 0.999 266 V HN 0.373 nan 8.190 nan 0.000 0.472 267 S N 3.063 118.821 115.700 0.096 0.000 3.116 267 S HA -0.180 4.269 4.470 -0.035 0.000 0.367 267 S C 1.337 176.047 174.600 0.185 0.000 1.202 267 S CA 0.441 58.707 58.200 0.110 0.000 1.018 267 S CB -0.348 62.901 63.200 0.080 0.000 0.726 267 S HN 0.890 nan 8.310 nan 0.000 0.506 268 H N 3.053 122.176 119.070 0.088 0.000 2.456 268 H HA -0.071 4.464 4.556 -0.035 0.000 0.296 268 H C 1.710 177.128 175.328 0.150 0.000 1.079 268 H CA 2.045 58.142 56.048 0.081 0.000 1.322 268 H CB 0.296 30.030 29.762 -0.047 0.000 1.388 268 H HN 0.707 nan 8.280 nan 0.000 0.538 269 E N 0.477 120.822 120.200 0.242 0.000 2.005 269 E HA -0.102 4.227 4.350 -0.035 0.000 0.198 269 E C -0.031 176.659 176.600 0.149 0.000 1.010 269 E CA 1.335 57.830 56.400 0.158 0.000 0.825 269 E CB 0.063 29.819 29.700 0.093 0.000 0.769 269 E HN 0.412 nan 8.360 nan 0.000 0.456 270 D N 0.572 121.041 120.400 0.114 0.000 2.396 270 D HA 0.094 4.713 4.640 -0.035 0.000 0.225 270 D C -1.864 174.462 176.300 0.044 0.000 1.121 270 D CA -1.526 52.512 54.000 0.063 0.000 0.853 270 D CB 1.123 41.943 40.800 0.034 0.000 1.043 270 D HN 0.092 nan 8.370 nan 0.000 0.500 271 P HA 0.065 nan 4.420 nan 0.000 0.255 271 P C -0.216 176.950 177.300 -0.223 0.000 1.248 271 P CA 0.154 63.103 63.100 -0.252 0.000 0.807 271 P CB 0.702 32.128 31.700 -0.457 0.000 1.150 272 E N 0.242 120.380 120.200 -0.103 0.000 2.035 272 E HA 0.314 4.643 4.350 -0.035 0.000 0.271 272 E C -0.691 175.876 176.600 -0.054 0.000 0.953 272 E CA -0.581 55.776 56.400 -0.072 0.000 0.777 272 E CB 1.271 30.945 29.700 -0.043 0.000 1.104 272 E HN -0.125 nan 8.360 nan 0.000 0.408 273 V N 3.940 123.828 119.914 -0.043 0.000 2.439 273 V HA 0.246 4.345 4.120 -0.035 0.000 0.282 273 V C 0.118 176.186 176.094 -0.042 0.000 1.039 273 V CA -0.681 61.568 62.300 -0.086 0.000 0.913 273 V CB 1.363 33.120 31.823 -0.109 0.000 0.983 273 V HN 0.513 nan 8.190 nan 0.000 0.460 274 K N 4.289 124.617 120.400 -0.119 0.000 2.367 274 K HA 0.490 4.789 4.320 -0.035 0.000 0.263 274 K C -1.370 175.159 176.600 -0.119 0.000 1.000 274 K CA -0.502 55.770 56.287 -0.025 0.000 0.891 274 K CB 0.687 33.181 32.500 -0.011 0.000 1.117 274 K HN 0.475 nan 8.250 nan 0.000 0.443 275 F N 2.716 122.655 119.950 -0.019 0.000 2.410 275 F HA 0.272 4.782 4.527 -0.029 0.000 0.348 275 F C 0.783 176.544 175.800 -0.064 0.000 1.106 275 F CA -0.273 57.683 58.000 -0.074 0.000 1.163 275 F CB 0.856 39.843 39.000 -0.023 0.000 1.129 275 F HN 0.366 nan 8.300 nan 0.000 0.516 276 N N 2.749 121.442 118.700 -0.011 0.000 2.321 276 N HA 0.297 5.016 4.740 -0.035 0.000 0.299 276 N C -1.550 173.815 175.510 -0.242 0.000 1.048 276 N CA -0.652 52.343 53.050 -0.091 0.000 0.836 276 N CB 1.902 40.341 38.487 -0.081 0.000 1.269 276 N HN 0.498 nan 8.380 nan 0.000 0.486 277 W N 1.289 122.398 121.300 -0.318 0.000 2.627 277 W HA 0.471 5.115 4.660 -0.026 0.000 0.339 277 W C -0.785 175.414 176.519 -0.534 0.000 1.058 277 W CA -0.419 56.798 57.345 -0.214 0.000 1.223 277 W CB 1.022 30.437 29.460 -0.076 0.000 1.389 277 W HN 0.393 nan 8.180 nan 0.000 0.541 278 Y N 0.941 121.407 120.300 0.276 0.000 2.457 278 Y HA 0.552 5.089 4.550 -0.022 0.000 0.343 278 Y C -0.524 175.431 175.900 0.091 0.000 0.994 278 Y CA -1.470 56.702 58.100 0.121 0.000 1.031 278 Y CB 1.525 40.013 38.460 0.045 0.000 1.246 278 Y HN -0.043 nan 8.280 nan 0.000 0.449 279 V N 3.195 123.183 119.914 0.123 0.000 2.326 279 V HA 0.272 4.371 4.120 -0.035 0.000 0.281 279 V C -0.661 175.389 176.094 -0.073 0.000 1.015 279 V CA -0.936 61.302 62.300 -0.103 0.000 0.823 279 V CB 0.875 32.619 31.823 -0.132 0.000 1.009 279 V HN 0.919 nan 8.190 nan 0.000 0.436 280 D N 4.507 124.843 120.400 -0.107 0.000 2.746 280 D HA -0.181 4.438 4.640 -0.035 0.000 0.236 280 D C 1.350 177.641 176.300 -0.015 0.000 1.129 280 D CA 1.856 55.814 54.000 -0.070 0.000 0.691 280 D CB -1.142 39.611 40.800 -0.079 0.000 1.077 280 D HN 1.273 nan 8.370 nan 0.000 0.432 281 G N -2.405 106.405 108.800 0.017 0.000 2.320 281 G HA2 -0.353 3.586 3.960 -0.035 0.000 0.242 281 G HA3 -0.353 3.586 3.960 -0.035 0.000 0.242 281 G C 0.427 175.418 174.900 0.152 0.000 1.033 281 G CA 0.219 45.328 45.100 0.015 0.000 0.620 281 G HN 0.747 nan 8.290 nan 0.000 0.517 282 V N 1.985 121.985 119.914 0.143 0.000 2.432 282 V HA 0.454 4.553 4.120 -0.035 0.000 0.271 282 V C 0.785 176.977 176.094 0.163 0.000 1.046 282 V CA -0.380 62.008 62.300 0.147 0.000 0.945 282 V CB 1.548 33.413 31.823 0.070 0.000 0.992 282 V HN 0.463 nan 8.190 nan 0.000 0.471 283 E N 3.299 123.579 120.200 0.133 0.000 2.413 283 E HA 0.347 4.676 4.350 -0.035 0.000 0.263 283 E C -0.469 175.990 176.600 -0.234 0.000 1.015 283 E CA -0.260 56.022 56.400 -0.197 0.000 0.916 283 E CB 1.153 30.700 29.700 -0.255 0.000 0.947 283 E HN 0.679 nan 8.360 nan 0.000 0.440 284 V N 1.743 121.434 119.914 -0.372 0.000 3.001 284 V HA 0.423 4.522 4.120 -0.035 0.000 0.314 284 V C -0.035 175.760 176.094 -0.498 0.000 1.099 284 V CA -0.606 61.531 62.300 -0.272 0.000 0.989 284 V CB 1.947 33.726 31.823 -0.073 0.000 1.040 284 V HN 0.844 nan 8.190 nan 0.000 0.434 285 H N 1.438 120.507 119.070 -0.001 0.000 3.398 285 H HA 0.153 4.688 4.556 -0.035 0.000 0.260 285 H C 1.009 176.326 175.328 -0.019 0.000 1.189 285 H CA 0.624 56.674 56.048 0.005 0.000 1.145 285 H CB 0.475 30.240 29.762 0.005 0.000 1.599 285 H HN 0.887 nan 8.280 nan 0.000 0.615 286 N N 1.639 120.354 118.700 0.025 0.000 2.515 286 N HA 0.009 4.728 4.740 -0.035 0.000 0.191 286 N C 0.656 176.101 175.510 -0.109 0.000 1.182 286 N CA 0.113 53.145 53.050 -0.029 0.000 0.879 286 N CB 0.060 38.523 38.487 -0.039 0.000 0.984 286 N HN 0.074 nan 8.380 nan 0.000 0.453 287 A N 1.022 123.751 122.820 -0.150 0.000 2.507 287 A HA 0.175 4.474 4.320 -0.035 0.000 0.235 287 A C 0.206 177.713 177.584 -0.129 0.000 1.070 287 A CA 0.056 51.935 52.037 -0.263 0.000 0.768 287 A CB 0.286 19.145 19.000 -0.236 0.000 1.011 287 A HN 0.317 nan 8.150 nan 0.000 0.502 288 K N 1.990 122.297 120.400 -0.156 0.000 2.575 288 K HA 0.292 4.592 4.320 -0.035 0.000 0.236 288 K C -1.095 175.441 176.600 -0.107 0.000 0.976 288 K CA -0.213 56.013 56.287 -0.103 0.000 0.985 288 K CB 1.557 33.995 32.500 -0.104 0.000 1.198 288 K HN 0.712 nan 8.250 nan 0.000 0.464 289 T N 2.880 117.375 114.554 -0.098 0.000 2.806 289 T HA 0.240 4.569 4.350 -0.035 0.000 0.290 289 T C 0.253 174.901 174.700 -0.086 0.000 0.966 289 T CA -0.499 61.508 62.100 -0.154 0.000 1.060 289 T CB 1.139 69.898 68.868 -0.181 0.000 0.927 289 T HN 0.254 nan 8.240 nan 0.000 0.485 290 K N 2.778 123.129 120.400 -0.081 0.000 2.209 290 K HA 0.630 4.930 4.320 -0.035 0.000 0.238 290 K C -2.591 174.005 176.600 -0.007 0.000 1.028 290 K CA -1.841 54.427 56.287 -0.032 0.000 0.935 290 K CB 0.379 32.867 32.500 -0.020 0.000 1.162 290 K HN 0.345 nan 8.250 nan 0.000 0.485 291 P HA 0.308 nan 4.420 nan 0.000 0.313 291 P C -1.642 175.684 177.300 0.043 0.000 1.480 291 P CA -0.918 62.195 63.100 0.021 0.000 1.132 291 P CB 1.329 33.037 31.700 0.014 0.000 1.346 292 R N 1.808 122.343 120.500 0.058 0.000 2.046 292 R HA -0.203 4.116 4.340 -0.035 0.000 0.288 292 R C -0.602 175.774 176.300 0.127 0.000 1.182 292 R CA 0.795 56.963 56.100 0.114 0.000 1.181 292 R CB -1.992 28.383 30.300 0.124 0.000 3.210 292 R HN 0.644 nan 8.270 nan 0.000 0.477 293 E N 1.155 121.440 120.200 0.142 0.000 3.388 293 E HA 0.045 4.374 4.350 -0.035 0.000 0.214 293 E C -0.194 176.480 176.600 0.124 0.000 1.040 293 E CA -0.305 56.165 56.400 0.117 0.000 1.327 293 E CB 0.620 30.376 29.700 0.094 0.000 1.243 293 E HN 0.464 nan 8.360 nan 0.000 0.444 294 E N 2.549 122.827 120.200 0.130 0.000 2.558 294 E HA -0.129 4.200 4.350 -0.035 0.000 0.235 294 E C -0.104 176.535 176.600 0.065 0.000 1.217 294 E CA 0.085 56.506 56.400 0.035 0.000 0.955 294 E CB 0.222 29.858 29.700 -0.106 0.000 1.027 294 E HN 0.168 nan 8.360 nan 0.000 0.491 295 Q N 2.277 122.131 119.800 0.091 0.000 2.454 295 Q HA -0.036 4.283 4.340 -0.035 0.000 0.247 295 Q C -0.531 175.582 176.000 0.188 0.000 1.028 295 Q CA 0.163 56.062 55.803 0.160 0.000 0.910 295 Q CB 0.334 29.140 28.738 0.114 0.000 1.276 295 Q HN 0.502 nan 8.270 nan 0.000 0.489 296 Y N 3.020 123.320 120.300 0.001 0.000 2.683 296 Y HA -0.077 4.452 4.550 -0.035 0.000 0.355 296 Y C 0.686 176.589 175.900 0.005 0.000 1.199 296 Y CA 0.430 58.531 58.100 0.002 0.000 1.654 296 Y CB -0.640 37.822 38.460 0.004 0.000 1.361 296 Y HN 0.643 nan 8.280 nan 0.000 0.493 297 N N -2.737 115.991 118.700 0.047 0.000 1.890 297 N HA -0.011 4.708 4.740 -0.035 0.000 0.250 297 N C -0.096 175.416 175.510 0.003 0.000 1.380 297 N CA 0.396 53.465 53.050 0.031 0.000 0.755 297 N CB 0.424 38.938 38.487 0.045 0.000 1.203 297 N HN 0.037 nan 8.380 nan 0.000 0.539 298 S N -0.669 115.017 115.700 -0.023 0.000 3.928 298 S HA -0.051 4.398 4.470 -0.035 0.000 0.310 298 S C -0.769 173.858 174.600 0.044 0.000 1.116 298 S CA 0.617 58.866 58.200 0.082 0.000 0.864 298 S CB -2.082 61.160 63.200 0.069 0.000 0.888 298 S HN 0.981 nan 8.310 nan 0.000 0.535 299 T N -0.830 113.612 114.554 -0.187 0.000 2.982 299 T HA 0.650 4.979 4.350 -0.035 0.000 0.321 299 T C -0.632 173.902 174.700 -0.278 0.000 1.229 299 T CA -0.774 61.173 62.100 -0.255 0.000 1.044 299 T CB 0.983 69.824 68.868 -0.046 0.000 1.184 299 T HN 0.128 nan 8.240 nan 0.000 0.477 300 Y N 0.995 121.206 120.300 -0.148 0.000 2.326 300 Y HA 0.564 5.093 4.550 -0.035 0.000 0.333 300 Y C 1.168 177.071 175.900 0.005 0.000 1.240 300 Y CA -0.683 57.371 58.100 -0.077 0.000 1.365 300 Y CB 0.883 39.296 38.460 -0.078 0.000 1.289 300 Y HN 0.586 nan 8.280 nan 0.000 0.548 301 R N 1.733 122.366 120.500 0.222 0.000 2.513 301 R HA 0.707 5.027 4.340 -0.035 0.000 0.301 301 R C -2.338 174.072 176.300 0.183 0.000 0.968 301 R CA -0.579 55.631 56.100 0.184 0.000 0.872 301 R CB 1.106 31.497 30.300 0.150 0.000 1.177 301 R HN 0.565 nan 8.270 nan 0.000 0.444 302 V N 4.140 124.176 119.914 0.204 0.000 2.656 302 V HA 0.502 4.601 4.120 -0.035 0.000 0.307 302 V C -0.599 175.643 176.094 0.246 0.000 1.051 302 V CA -0.918 61.508 62.300 0.210 0.000 0.893 302 V CB 1.924 33.906 31.823 0.264 0.000 0.999 302 V HN 0.485 nan 8.190 nan 0.000 0.426 303 V N 2.699 122.682 119.914 0.115 0.000 2.444 303 V HA 0.575 4.674 4.120 -0.035 0.000 0.294 303 V C 0.035 176.055 176.094 -0.123 0.000 1.022 303 V CA -0.193 62.151 62.300 0.072 0.000 0.850 303 V CB 1.875 33.746 31.823 0.080 0.000 0.992 303 V HN 0.914 nan 8.190 nan 0.000 0.426 304 S N 3.713 119.279 115.700 -0.223 0.000 2.472 304 S HA 0.785 5.234 4.470 -0.035 0.000 0.303 304 S C -0.803 173.856 174.600 0.098 0.000 1.099 304 S CA -0.450 57.604 58.200 -0.243 0.000 1.077 304 S CB 1.533 64.335 63.200 -0.663 0.000 1.031 304 S HN 0.485 nan 8.310 nan 0.000 0.487 305 V N 5.502 125.384 119.914 -0.053 0.000 2.444 305 V HA 0.515 4.614 4.120 -0.035 0.000 0.294 305 V C -0.708 175.142 176.094 -0.406 0.000 1.022 305 V CA -0.808 61.401 62.300 -0.151 0.000 0.850 305 V CB 1.344 33.090 31.823 -0.128 0.000 0.992 305 V HN 0.767 nan 8.190 nan 0.000 0.426 306 L N 4.699 125.500 121.223 -0.702 0.000 2.287 306 L HA 0.620 4.939 4.340 -0.035 0.000 0.287 306 L C 0.377 176.951 176.870 -0.495 0.000 1.022 306 L CA 0.556 54.883 54.840 -0.855 0.000 0.814 306 L CB 1.688 42.841 42.059 -1.509 0.000 1.217 306 L HN 0.672 nan 8.230 nan 0.000 0.420 307 T N 5.092 119.438 114.554 -0.348 0.000 2.814 307 T HA 0.483 4.812 4.350 -0.035 0.000 0.297 307 T C -0.247 174.322 174.700 -0.219 0.000 0.956 307 T CA -0.066 61.884 62.100 -0.250 0.000 1.123 307 T CB 0.513 69.278 68.868 -0.172 0.000 0.902 307 T HN 0.579 nan 8.240 nan 0.000 0.528 308 V N 3.254 123.023 119.914 -0.242 0.000 2.769 308 V HA 0.692 4.791 4.120 -0.035 0.000 0.312 308 V C -0.334 175.684 176.094 -0.127 0.000 1.058 308 V CA -1.211 60.994 62.300 -0.158 0.000 0.952 308 V CB 1.292 32.943 31.823 -0.287 0.000 1.019 308 V HN 0.727 nan 8.190 nan 0.000 0.445 309 L N 3.010 124.245 121.223 0.020 0.000 2.349 309 L HA 0.432 4.752 4.340 -0.035 0.000 0.275 309 L C 1.450 178.367 176.870 0.077 0.000 1.115 309 L CA -0.264 54.609 54.840 0.055 0.000 0.820 309 L CB 0.743 42.874 42.059 0.119 0.000 1.135 309 L HN 0.842 nan 8.230 nan 0.000 0.445 310 H N 0.405 119.518 119.070 0.072 0.000 2.289 310 H HA -0.195 4.341 4.556 -0.034 0.000 0.296 310 H C 1.781 177.194 175.328 0.141 0.000 1.091 310 H CA 1.990 58.088 56.048 0.083 0.000 1.274 310 H CB -0.014 29.777 29.762 0.048 0.000 1.364 310 H HN 0.590 nan 8.280 nan 0.000 0.490 311 Q N 0.064 120.011 119.800 0.245 0.000 2.135 311 Q HA -0.165 4.154 4.340 -0.035 0.000 0.204 311 Q C 1.556 177.653 176.000 0.162 0.000 0.981 311 Q CA 1.366 57.271 55.803 0.171 0.000 0.856 311 Q CB 0.087 28.896 28.738 0.118 0.000 0.902 311 Q HN 0.536 nan 8.270 nan 0.000 0.425 312 D N -0.244 120.269 120.400 0.189 0.000 2.097 312 D HA -0.193 4.426 4.640 -0.035 0.000 0.195 312 D C 1.307 177.756 176.300 0.249 0.000 0.989 312 D CA 0.741 54.856 54.000 0.191 0.000 0.827 312 D CB -0.448 40.498 40.800 0.244 0.000 0.966 312 D HN 0.409 nan 8.370 nan 0.000 0.456 313 W N 1.600 122.994 121.300 0.158 0.000 2.335 313 W HA -0.151 4.487 4.660 -0.036 0.000 0.311 313 W C 1.798 178.361 176.519 0.073 0.000 1.213 313 W CA 0.862 58.294 57.345 0.143 0.000 1.274 313 W CB -0.395 29.077 29.460 0.021 0.000 1.148 313 W HN -0.017 nan 8.180 nan 0.000 0.498 314 L N 1.052 122.378 121.223 0.171 0.000 2.201 314 L HA -0.212 4.108 4.340 -0.035 0.000 0.212 314 L C 1.754 178.604 176.870 -0.033 0.000 1.105 314 L CA 0.990 55.857 54.840 0.044 0.000 0.775 314 L CB -0.991 41.131 42.059 0.104 0.000 0.913 314 L HN -0.090 nan 8.230 nan 0.000 0.440 315 N N 0.496 119.192 118.700 -0.006 0.000 2.521 315 N HA -0.009 4.710 4.740 -0.035 0.000 0.188 315 N C 1.312 176.771 175.510 -0.085 0.000 1.146 315 N CA 0.984 54.019 53.050 -0.026 0.000 0.893 315 N CB 0.275 38.765 38.487 0.004 0.000 0.975 315 N HN 0.387 nan 8.380 nan 0.000 0.451 316 G N 0.491 109.183 108.800 -0.179 0.000 2.137 316 G HA2 -0.288 3.651 3.960 -0.035 0.000 0.237 316 G HA3 -0.288 3.651 3.960 -0.035 0.000 0.237 316 G C -0.118 174.661 174.900 -0.202 0.000 1.002 316 G CA -0.275 44.675 45.100 -0.250 0.000 0.702 316 G HN 0.276 nan 8.290 nan 0.000 0.515 317 K N 0.350 120.655 120.400 -0.158 0.000 2.436 317 K HA 0.219 4.518 4.320 -0.035 0.000 0.275 317 K C 0.384 176.823 176.600 -0.268 0.000 0.999 317 K CA 0.121 56.285 56.287 -0.206 0.000 0.980 317 K CB 0.932 33.289 32.500 -0.240 0.000 0.919 317 K HN 0.454 nan 8.250 nan 0.000 0.484 318 E N 1.764 121.808 120.200 -0.260 0.000 2.249 318 E HA 0.141 4.470 4.350 -0.035 0.000 0.280 318 E C -1.241 175.225 176.600 -0.222 0.000 1.016 318 E CA -0.421 55.899 56.400 -0.134 0.000 0.830 318 E CB 0.637 30.297 29.700 -0.068 0.000 1.081 318 E HN 0.277 nan 8.360 nan 0.000 0.395 319 Y N 2.351 122.750 120.300 0.164 0.000 2.335 319 Y HA 0.307 4.836 4.550 -0.035 0.000 0.338 319 Y C 0.084 176.143 175.900 0.265 0.000 0.977 319 Y CA -0.698 57.568 58.100 0.275 0.000 1.114 319 Y CB 1.494 40.173 38.460 0.364 0.000 1.182 319 Y HN 0.299 nan 8.280 nan 0.000 0.463 320 K N 2.832 123.472 120.400 0.400 0.000 2.345 320 K HA 0.659 4.958 4.320 -0.035 0.000 0.255 320 K C -1.646 175.028 176.600 0.123 0.000 0.934 320 K CA -0.606 55.819 56.287 0.231 0.000 0.801 320 K CB 1.376 33.967 32.500 0.151 0.000 1.137 320 K HN 0.803 nan 8.250 nan 0.000 0.424 321 c N 5.301 123.805 118.600 -0.161 0.000 2.281 321 c HA 0.456 5.005 4.570 -0.035 0.000 0.323 321 c C -0.704 173.221 174.090 -0.276 0.000 1.270 321 c CA -0.700 55.302 56.329 -0.546 0.000 1.559 321 c CB -0.230 41.857 42.510 -0.704 0.000 2.239 321 c HN 0.891 nan 8.230 nan 0.000 0.488 322 K N 5.410 125.690 120.400 -0.198 0.000 2.263 322 K HA 0.534 4.833 4.320 -0.035 0.000 0.272 322 K C -1.047 175.391 176.600 -0.269 0.000 1.033 322 K CA -0.292 55.913 56.287 -0.137 0.000 0.884 322 K CB 1.182 33.705 32.500 0.039 0.000 1.107 322 K HN 0.650 nan 8.250 nan 0.000 0.460 323 V N 3.714 123.431 119.914 -0.329 0.000 2.350 323 V HA 0.184 4.283 4.120 -0.035 0.000 0.276 323 V C -0.274 175.640 176.094 -0.299 0.000 1.028 323 V CA -0.599 61.414 62.300 -0.478 0.000 0.860 323 V CB 1.340 32.846 31.823 -0.528 0.000 0.990 323 V HN 0.731 nan 8.190 nan 0.000 0.453 324 S N 5.187 120.728 115.700 -0.264 0.000 2.541 324 S HA 0.587 5.037 4.470 -0.035 0.000 0.283 324 S C -0.263 174.254 174.600 -0.140 0.000 1.196 324 S CA -0.705 57.402 58.200 -0.155 0.000 1.062 324 S CB 1.149 64.291 63.200 -0.097 0.000 1.009 324 S HN 0.805 nan 8.310 nan 0.000 0.502 325 N N 0.544 119.185 118.700 -0.097 0.000 2.555 325 N HA 0.153 4.872 4.740 -0.035 0.000 0.265 325 N C -0.209 175.273 175.510 -0.047 0.000 1.135 325 N CA -0.436 52.570 53.050 -0.072 0.000 0.925 325 N CB 1.427 39.867 38.487 -0.078 0.000 1.662 325 N HN 0.410 nan 8.380 nan 0.000 0.489 326 K N 1.017 121.398 120.400 -0.031 0.000 2.283 326 K HA 0.001 4.300 4.320 -0.035 0.000 0.202 326 K C 1.702 178.292 176.600 -0.016 0.000 1.048 326 K CA 1.284 57.559 56.287 -0.020 0.000 0.948 326 K CB 0.098 32.592 32.500 -0.011 0.000 0.742 326 K HN 0.548 nan 8.250 nan 0.000 0.458 327 A N 1.784 124.595 122.820 -0.015 0.000 1.845 327 A HA -0.074 4.225 4.320 -0.035 0.000 0.215 327 A C 1.079 178.651 177.584 -0.020 0.000 1.195 327 A CA 0.872 52.903 52.037 -0.011 0.000 0.616 327 A CB -0.587 18.410 19.000 -0.004 0.000 0.832 327 A HN 0.140 nan 8.150 nan 0.000 0.443 328 L N 0.249 121.453 121.223 -0.033 0.000 2.461 328 L HA 0.131 4.450 4.340 -0.035 0.000 0.272 328 L C -1.166 175.682 176.870 -0.036 0.000 1.197 328 L CA -1.434 53.382 54.840 -0.040 0.000 0.836 328 L CB 0.228 42.252 42.059 -0.059 0.000 1.105 328 L HN 0.226 nan 8.230 nan 0.000 0.477 329 P HA 0.002 nan 4.420 nan 0.000 0.213 329 P C -0.015 177.264 177.300 -0.035 0.000 1.176 329 P CA 0.524 63.606 63.100 -0.030 0.000 0.894 329 P CB 0.195 31.880 31.700 -0.026 0.000 0.771 330 A N 1.000 123.795 122.820 -0.041 0.000 2.331 330 A HA 0.532 4.831 4.320 -0.035 0.000 0.283 330 A C -2.287 175.260 177.584 -0.062 0.000 1.142 330 A CA -1.469 50.539 52.037 -0.048 0.000 0.812 330 A CB -0.876 18.095 19.000 -0.048 0.000 1.074 330 A HN 0.080 nan 8.150 nan 0.000 0.497 331 P HA 0.169 nan 4.420 nan 0.000 0.268 331 P C -0.506 176.733 177.300 -0.102 0.000 1.208 331 P CA 0.200 63.246 63.100 -0.090 0.000 0.777 331 P CB 0.347 31.998 31.700 -0.082 0.000 0.875 332 I N 1.733 122.224 120.570 -0.131 0.000 2.472 332 I HA 0.202 4.351 4.170 -0.035 0.000 0.290 332 I C 0.878 176.908 176.117 -0.144 0.000 1.016 332 I CA -0.113 61.104 61.300 -0.138 0.000 1.348 332 I CB 0.662 38.563 38.000 -0.164 0.000 1.417 332 I HN 0.264 nan 8.210 nan 0.000 0.521 333 E N 5.643 125.766 120.200 -0.127 0.000 2.222 333 E HA 0.475 4.804 4.350 -0.035 0.000 0.267 333 E C -1.131 175.401 176.600 -0.113 0.000 0.884 333 E CA -0.989 55.340 56.400 -0.119 0.000 0.764 333 E CB 2.276 31.913 29.700 -0.105 0.000 1.169 333 E HN 0.294 nan 8.360 nan 0.000 0.413 334 K N 1.586 121.923 120.400 -0.105 0.000 2.422 334 K HA 0.519 4.818 4.320 -0.035 0.000 0.251 334 K C -1.054 175.533 176.600 -0.020 0.000 0.933 334 K CA -0.642 55.599 56.287 -0.076 0.000 0.798 334 K CB 2.379 34.818 32.500 -0.101 0.000 1.238 334 K HN 0.486 nan 8.250 nan 0.000 0.428 335 T N 1.809 116.371 114.554 0.013 0.000 2.893 335 T HA 0.656 4.985 4.350 -0.035 0.000 0.291 335 T C -0.478 174.285 174.700 0.106 0.000 1.028 335 T CA -0.639 61.504 62.100 0.071 0.000 0.995 335 T CB 1.639 70.531 68.868 0.039 0.000 1.051 335 T HN 0.518 nan 8.240 nan 0.000 0.470 336 I N 1.961 122.645 120.570 0.190 0.000 2.802 336 I HA 0.679 4.829 4.170 -0.035 0.000 0.298 336 I C -0.876 175.394 176.117 0.255 0.000 1.176 336 I CA -0.135 61.300 61.300 0.226 0.000 1.025 336 I CB 1.897 40.069 38.000 0.287 0.000 1.243 336 I HN 0.948 nan 8.210 nan 0.000 0.424 337 S N 4.669 120.442 115.700 0.122 0.000 2.661 337 S HA 0.423 4.872 4.470 -0.035 0.000 0.268 337 S C -1.218 173.123 174.600 -0.431 0.000 1.162 337 S CA -1.014 57.061 58.200 -0.209 0.000 0.817 337 S CB 1.422 64.524 63.200 -0.164 0.000 1.141 337 S HN 0.664 nan 8.310 nan 0.000 0.477 338 K N 0.871 120.732 120.400 -0.898 0.000 2.322 338 K HA 0.567 4.866 4.320 -0.035 0.000 0.283 338 K C 0.461 176.930 176.600 -0.219 0.000 1.042 338 K CA -0.151 55.811 56.287 -0.543 0.000 0.958 338 K CB 0.547 32.600 32.500 -0.744 0.000 0.984 338 K HN 0.882 nan 8.250 nan 0.000 0.473 339 A N 4.615 127.384 122.820 -0.085 0.000 2.587 339 A HA -0.017 4.282 4.320 -0.035 0.000 0.235 339 A C -0.299 177.329 177.584 0.072 0.000 1.044 339 A CA 0.452 52.489 52.037 0.001 0.000 0.754 339 A CB 0.067 19.062 19.000 -0.007 0.000 0.968 339 A HN 0.799 nan 8.150 nan 0.000 0.509 340 K N 0.803 121.281 120.400 0.129 0.000 2.126 340 K HA 0.606 4.905 4.320 -0.035 0.000 0.257 340 K C 0.486 177.253 176.600 0.278 0.000 1.007 340 K CA 0.559 56.927 56.287 0.137 0.000 0.928 340 K CB 1.016 33.559 32.500 0.070 0.000 1.013 340 K HN 1.369 nan 8.250 nan 0.000 0.473 341 G N 0.395 109.304 108.800 0.181 0.000 2.351 341 G HA2 -0.071 3.868 3.960 -0.035 0.000 0.353 341 G HA3 -0.071 3.868 3.960 -0.035 0.000 0.353 341 G C -1.782 173.183 174.900 0.108 0.000 1.358 341 G CA -0.953 44.185 45.100 0.065 0.000 0.995 341 G HN 0.302 nan 8.290 nan 0.000 0.611 342 Q N 0.465 120.271 119.800 0.011 0.000 2.278 342 Q HA 0.467 4.786 4.340 -0.035 0.000 0.257 342 Q C -2.179 173.926 176.000 0.175 0.000 0.928 342 Q CA -1.421 54.428 55.803 0.076 0.000 0.932 342 Q CB 1.554 30.307 28.738 0.026 0.000 1.221 342 Q HN 0.357 nan 8.270 nan 0.000 0.434 343 P HA 0.214 nan 4.420 nan 0.000 0.271 343 P C -0.675 176.781 177.300 0.259 0.000 1.218 343 P CA -0.051 63.231 63.100 0.303 0.000 0.780 343 P CB 0.776 32.597 31.700 0.202 0.000 0.901 344 R N 0.856 121.549 120.500 0.322 0.000 2.621 344 R HA 0.269 4.589 4.340 -0.035 0.000 0.284 344 R C -0.428 176.004 176.300 0.219 0.000 0.998 344 R CA -0.802 55.438 56.100 0.233 0.000 0.895 344 R CB 2.074 32.502 30.300 0.214 0.000 1.195 344 R HN 0.496 nan 8.270 nan 0.000 0.450 345 E N 4.256 124.548 120.200 0.154 0.000 2.290 345 E HA 0.159 4.488 4.350 -0.035 0.000 0.277 345 E C -2.150 174.492 176.600 0.070 0.000 1.035 345 E CA -1.853 54.617 56.400 0.117 0.000 0.873 345 E CB 0.828 30.584 29.700 0.094 0.000 1.029 345 E HN 0.155 nan 8.360 nan 0.000 0.419 346 P HA 0.023 nan 4.420 nan 0.000 0.271 346 P C -1.132 176.120 177.300 -0.080 0.000 1.220 346 P CA -0.091 62.997 63.100 -0.021 0.000 0.768 346 P CB 0.645 32.220 31.700 -0.209 0.000 0.848 347 Q N 1.607 121.348 119.800 -0.098 0.000 2.243 347 Q HA 0.454 4.773 4.340 -0.035 0.000 0.252 347 Q C -0.527 175.146 176.000 -0.544 0.000 0.909 347 Q CA -0.642 54.968 55.803 -0.321 0.000 0.922 347 Q CB 1.402 29.998 28.738 -0.237 0.000 1.215 347 Q HN 0.176 nan 8.270 nan 0.000 0.427 348 V N 3.569 123.045 119.914 -0.731 0.000 2.483 348 V HA 0.424 4.523 4.120 -0.035 0.000 0.297 348 V C -1.384 174.350 176.094 -0.600 0.000 1.027 348 V CA -0.738 61.245 62.300 -0.527 0.000 0.855 348 V CB 0.831 32.458 31.823 -0.327 0.000 0.995 348 V HN 0.593 nan 8.190 nan 0.000 0.424 349 Y N 1.804 122.091 120.300 -0.021 0.000 2.386 349 Y HA 0.590 5.119 4.550 -0.035 0.000 0.334 349 Y C 0.541 176.469 175.900 0.047 0.000 1.002 349 Y CA -1.068 57.041 58.100 0.015 0.000 1.068 349 Y CB 2.200 40.674 38.460 0.023 0.000 1.203 349 Y HN 0.670 nan 8.280 nan 0.000 0.443 350 T N 1.979 116.668 114.554 0.225 0.000 2.837 350 T HA 0.825 5.154 4.350 -0.035 0.000 0.285 350 T C -0.695 174.133 174.700 0.214 0.000 0.984 350 T CA -0.735 61.496 62.100 0.217 0.000 1.049 350 T CB 0.734 69.729 68.868 0.212 0.000 0.947 350 T HN 0.495 nan 8.240 nan 0.000 0.472 351 L N 4.343 125.686 121.223 0.199 0.000 2.376 351 L HA 0.510 4.830 4.340 -0.035 0.000 0.275 351 L C -2.260 174.647 176.870 0.062 0.000 0.987 351 L CA -2.470 52.452 54.840 0.137 0.000 0.828 351 L CB 2.147 44.291 42.059 0.141 0.000 1.249 351 L HN 0.470 nan 8.230 nan 0.000 0.409 352 P HA 0.274 nan 4.420 nan 0.000 0.274 352 P C -2.664 174.530 177.300 -0.177 0.000 1.256 352 P CA -1.542 61.510 63.100 -0.079 0.000 0.795 352 P CB -0.418 31.360 31.700 0.130 0.000 1.038 353 P HA 0.033 nan 4.420 nan 0.000 0.268 353 P C 0.314 177.532 177.300 -0.137 0.000 1.205 353 P CA 0.092 63.016 63.100 -0.294 0.000 0.771 353 P CB 0.075 31.507 31.700 -0.447 0.000 0.858 354 S N 2.593 118.234 115.700 -0.098 0.000 2.554 354 S HA -0.067 4.383 4.470 -0.035 0.000 0.290 354 S C 1.526 176.106 174.600 -0.034 0.000 1.309 354 S CA -0.064 58.106 58.200 -0.051 0.000 1.047 354 S CB 0.202 63.372 63.200 -0.050 0.000 0.828 354 S HN 0.326 nan 8.310 nan 0.000 0.509 355 R N 2.541 123.038 120.500 -0.005 0.000 2.103 355 R HA -0.135 4.184 4.340 -0.035 0.000 0.242 355 R C 1.217 177.516 176.300 -0.001 0.000 1.142 355 R CA 2.084 58.190 56.100 0.011 0.000 0.960 355 R CB -0.640 29.670 30.300 0.018 0.000 0.858 355 R HN 0.652 nan 8.270 nan 0.000 0.439 356 D N 0.218 120.610 120.400 -0.012 0.000 2.312 356 D HA -0.118 4.502 4.640 -0.035 0.000 0.211 356 D C 1.574 177.859 176.300 -0.025 0.000 0.964 356 D CA 0.790 54.781 54.000 -0.015 0.000 0.877 356 D CB -0.059 40.730 40.800 -0.018 0.000 0.924 356 D HN 0.379 nan 8.370 nan 0.000 0.515 357 E N 0.083 120.259 120.200 -0.040 0.000 2.216 357 E HA -0.012 4.317 4.350 -0.035 0.000 0.192 357 E C 1.662 178.235 176.600 -0.046 0.000 0.988 357 E CA 0.103 56.469 56.400 -0.056 0.000 0.834 357 E CB 0.045 29.690 29.700 -0.091 0.000 0.772 357 E HN 0.216 nan 8.360 nan 0.000 0.479 358 L N 0.809 122.015 121.223 -0.029 0.000 2.549 358 L HA -0.112 4.207 4.340 -0.035 0.000 0.230 358 L C 2.044 178.919 176.870 0.009 0.000 1.162 358 L CA 1.005 55.844 54.840 -0.002 0.000 0.834 358 L CB -0.161 41.921 42.059 0.039 0.000 0.947 358 L HN 0.179 nan 8.230 nan 0.000 0.452 359 T N -1.948 112.605 114.554 -0.001 0.000 2.962 359 T HA -0.051 4.278 4.350 -0.035 0.000 0.270 359 T C 1.026 175.723 174.700 -0.004 0.000 1.088 359 T CA 0.654 62.755 62.100 0.001 0.000 1.127 359 T CB -0.070 68.797 68.868 -0.002 0.000 0.883 359 T HN 0.169 nan 8.240 nan 0.000 0.493 360 K N 1.867 122.258 120.400 -0.015 0.000 2.117 360 K HA 0.265 4.564 4.320 -0.035 0.000 0.240 360 K C 0.827 177.419 176.600 -0.013 0.000 1.031 360 K CA -0.182 56.094 56.287 -0.019 0.000 0.909 360 K CB 0.335 32.815 32.500 -0.034 0.000 1.097 360 K HN 0.217 nan 8.250 nan 0.000 0.492 361 N N -0.042 118.650 118.700 -0.014 0.000 2.409 361 N HA -0.065 4.654 4.740 -0.035 0.000 0.174 361 N C -0.128 175.374 175.510 -0.014 0.000 1.037 361 N CA 0.324 53.371 53.050 -0.005 0.000 0.898 361 N CB 0.312 38.798 38.487 -0.001 0.000 1.010 361 N HN 0.310 nan 8.380 nan 0.000 0.445 362 Q N 1.378 121.157 119.800 -0.036 0.000 2.245 362 Q HA 0.430 4.749 4.340 -0.035 0.000 0.256 362 Q C -0.399 175.543 176.000 -0.096 0.000 0.942 362 Q CA -0.615 55.151 55.803 -0.061 0.000 0.896 362 Q CB 2.728 31.427 28.738 -0.065 0.000 1.272 362 Q HN 0.092 nan 8.270 nan 0.000 0.442 363 V N -1.313 118.512 119.914 -0.148 0.000 3.126 363 V HA 0.750 4.849 4.120 -0.035 0.000 0.314 363 V C -0.507 175.407 176.094 -0.301 0.000 1.138 363 V CA -0.780 61.386 62.300 -0.224 0.000 1.034 363 V CB 2.319 33.965 31.823 -0.295 0.000 1.075 363 V HN 0.649 nan 8.190 nan 0.000 0.442 364 S N 2.754 118.257 115.700 -0.328 0.000 2.530 364 S HA 0.679 5.129 4.470 -0.035 0.000 0.322 364 S C -0.518 173.835 174.600 -0.413 0.000 1.085 364 S CA -0.488 57.519 58.200 -0.323 0.000 1.096 364 S CB 0.738 63.812 63.200 -0.211 0.000 0.988 364 S HN 0.674 nan 8.310 nan 0.000 0.466 365 L N 3.257 124.181 121.223 -0.497 0.000 2.275 365 L HA 0.478 4.797 4.340 -0.035 0.000 0.288 365 L C 0.225 176.966 176.870 -0.216 0.000 1.046 365 L CA -0.346 54.222 54.840 -0.452 0.000 0.805 365 L CB 1.150 42.843 42.059 -0.610 0.000 1.193 365 L HN 0.473 nan 8.230 nan 0.000 0.426 366 T N 1.605 116.184 114.554 0.040 0.000 2.855 366 T HA 0.309 4.638 4.350 -0.035 0.000 0.281 366 T C -0.799 174.149 174.700 0.414 0.000 1.007 366 T CA -0.344 61.898 62.100 0.236 0.000 1.009 366 T CB 1.691 70.669 68.868 0.183 0.000 0.983 366 T HN 0.629 nan 8.240 nan 0.000 0.455 367 c N 5.098 123.983 118.600 0.476 0.000 2.346 367 c HA 0.715 5.264 4.570 -0.035 0.000 0.326 367 c C -0.750 173.453 174.090 0.189 0.000 1.224 367 c CA -0.934 55.563 56.329 0.280 0.000 1.408 367 c CB -0.842 41.715 42.510 0.080 0.000 2.089 367 c HN 0.828 nan 8.230 nan 0.000 0.456 368 L N 8.033 129.329 121.223 0.121 0.000 2.265 368 L HA 0.723 5.042 4.340 -0.035 0.000 0.289 368 L C -0.661 176.178 176.870 -0.051 0.000 1.033 368 L CA 0.223 55.020 54.840 -0.071 0.000 0.814 368 L CB 1.268 43.314 42.059 -0.021 0.000 1.203 368 L HN 0.514 nan 8.230 nan 0.000 0.423 369 V N 6.199 126.077 119.914 -0.060 0.000 2.409 369 V HA 0.622 4.721 4.120 -0.035 0.000 0.291 369 V C -0.103 176.126 176.094 0.225 0.000 1.020 369 V CA -0.630 61.671 62.300 0.002 0.000 0.848 369 V CB 1.129 32.907 31.823 -0.075 0.000 0.990 369 V HN 0.888 nan 8.190 nan 0.000 0.430 370 K N 2.270 122.801 120.400 0.219 0.000 2.430 370 K HA 0.849 5.148 4.320 -0.035 0.000 0.268 370 K C 0.615 177.349 176.600 0.223 0.000 1.043 370 K CA -0.355 56.086 56.287 0.257 0.000 0.899 370 K CB 1.787 34.377 32.500 0.151 0.000 1.472 370 K HN 0.993 nan 8.250 nan 0.000 0.451 371 G N 0.125 108.991 108.800 0.110 0.000 2.155 371 G HA2 -0.264 3.675 3.960 -0.035 0.000 0.257 371 G HA3 -0.264 3.675 3.960 -0.035 0.000 0.257 371 G C -0.352 174.633 174.900 0.140 0.000 0.983 371 G CA 0.832 45.988 45.100 0.093 0.000 0.676 371 G HN 0.691 nan 8.290 nan 0.000 0.528 372 F N -0.918 119.072 119.950 0.067 0.000 2.450 372 F HA 0.861 5.367 4.527 -0.035 0.000 0.332 372 F C -0.447 175.495 175.800 0.237 0.000 1.093 372 F CA -2.687 55.309 58.000 -0.006 0.000 1.003 372 F CB 1.281 40.068 39.000 -0.355 0.000 1.151 372 F HN 0.127 nan 8.300 nan 0.000 0.474 373 Y N 4.255 124.770 120.300 0.358 0.000 2.513 373 Y HA 0.533 5.061 4.550 -0.036 0.000 0.340 373 Y C -2.741 173.422 175.900 0.439 0.000 1.055 373 Y CA -2.371 55.960 58.100 0.386 0.000 1.020 373 Y CB 2.589 41.209 38.460 0.266 0.000 1.301 373 Y HN 0.531 nan 8.280 nan 0.000 0.453 374 P HA 0.055 nan 4.420 nan 0.000 0.293 374 P C 0.253 177.405 177.300 -0.247 0.000 1.298 374 P CA 0.280 62.932 63.100 -0.748 0.000 0.757 374 P CB 0.839 32.226 31.700 -0.521 0.000 1.262 375 S N -2.476 112.866 115.700 -0.597 0.000 2.522 375 S HA -0.027 4.422 4.470 -0.035 0.000 0.227 375 S C 0.397 174.942 174.600 -0.090 0.000 0.986 375 S CA 0.064 57.909 58.200 -0.591 0.000 0.929 375 S CB -0.953 61.473 63.200 -1.290 0.000 0.769 375 S HN 0.295 nan 8.310 nan 0.000 0.529 376 D N 1.853 122.212 120.400 -0.069 0.000 2.434 376 D HA 0.371 4.990 4.640 -0.035 0.000 0.252 376 D C -0.238 176.068 176.300 0.010 0.000 1.185 376 D CA 0.576 54.557 54.000 -0.032 0.000 0.886 376 D CB 0.676 41.462 40.800 -0.023 0.000 1.148 376 D HN 0.446 nan 8.370 nan 0.000 0.483 377 I N 0.040 120.586 120.570 -0.040 0.000 3.021 377 I HA 0.530 4.679 4.170 -0.035 0.000 0.305 377 I C -1.829 174.231 176.117 -0.094 0.000 1.434 377 I CA -0.649 60.600 61.300 -0.084 0.000 0.969 377 I CB 1.874 39.656 38.000 -0.362 0.000 1.328 377 I HN 0.407 nan 8.210 nan 0.000 0.486 378 A N 4.516 127.277 122.820 -0.098 0.000 2.475 378 A HA 0.879 5.178 4.320 -0.035 0.000 0.301 378 A C -1.938 175.580 177.584 -0.111 0.000 1.059 378 A CA -0.476 51.523 52.037 -0.063 0.000 0.710 378 A CB 2.017 21.016 19.000 -0.002 0.000 1.288 378 A HN 0.420 nan 8.150 nan 0.000 0.408 379 V N 1.178 121.031 119.914 -0.103 0.000 2.808 379 V HA 0.663 4.762 4.120 -0.035 0.000 0.308 379 V C -0.552 175.395 176.094 -0.246 0.000 1.099 379 V CA -0.447 61.727 62.300 -0.211 0.000 0.920 379 V CB 1.891 33.592 31.823 -0.204 0.000 1.014 379 V HN 1.031 nan 8.190 nan 0.000 0.425 380 E N 1.922 121.872 120.200 -0.417 0.000 2.392 380 E HA 0.528 4.857 4.350 -0.035 0.000 0.279 380 E C -1.988 174.277 176.600 -0.557 0.000 0.964 380 E CA -0.660 55.477 56.400 -0.439 0.000 0.777 380 E CB 2.710 32.343 29.700 -0.111 0.000 1.249 380 E HN 0.578 nan 8.360 nan 0.000 0.449 381 W N 1.319 122.366 121.300 -0.422 0.000 2.781 381 W HA 0.440 5.079 4.660 -0.035 0.000 0.345 381 W C -0.277 176.257 176.519 0.024 0.000 1.085 381 W CA -0.235 57.015 57.345 -0.158 0.000 1.198 381 W CB 1.677 31.056 29.460 -0.135 0.000 1.423 381 W HN 0.470 nan 8.180 nan 0.000 0.532 382 E N 0.206 120.622 120.200 0.360 0.000 2.423 382 E HA 0.713 5.042 4.350 -0.035 0.000 0.280 382 E C -1.689 175.062 176.600 0.251 0.000 1.030 382 E CA -1.058 55.498 56.400 0.260 0.000 0.812 382 E CB 2.035 31.825 29.700 0.149 0.000 1.313 382 E HN 0.131 nan 8.360 nan 0.000 0.456 383 S N 0.876 116.655 115.700 0.131 0.000 2.536 383 S HA 0.349 4.798 4.470 -0.035 0.000 0.271 383 S C -0.594 173.975 174.600 -0.050 0.000 1.134 383 S CA -0.430 57.744 58.200 -0.042 0.000 0.897 383 S CB 1.101 64.121 63.200 -0.300 0.000 1.094 383 S HN 0.765 nan 8.310 nan 0.000 0.473 384 N N 2.206 120.857 118.700 -0.082 0.000 2.702 384 N HA -0.205 4.515 4.740 -0.035 0.000 0.255 384 N C 0.842 176.341 175.510 -0.017 0.000 0.983 384 N CA 2.119 55.138 53.050 -0.052 0.000 0.768 384 N CB -1.341 37.108 38.487 -0.064 0.000 0.918 384 N HN 1.610 nan 8.380 nan 0.000 0.540 385 G N -1.152 107.649 108.800 0.002 0.000 2.168 385 G HA2 -0.352 3.587 3.960 -0.035 0.000 0.263 385 G HA3 -0.352 3.587 3.960 -0.035 0.000 0.263 385 G C -0.103 174.812 174.900 0.026 0.000 0.977 385 G CA 0.765 45.873 45.100 0.013 0.000 0.659 385 G HN 0.749 nan 8.290 nan 0.000 0.533 386 Q N 0.275 120.099 119.800 0.040 0.000 2.331 386 Q HA 0.584 4.903 4.340 -0.035 0.000 0.267 386 Q C -2.531 173.529 176.000 0.099 0.000 1.006 386 Q CA -2.166 53.670 55.803 0.056 0.000 0.818 386 Q CB 2.214 30.979 28.738 0.046 0.000 1.276 386 Q HN 0.092 nan 8.270 nan 0.000 0.450 387 P HA -0.089 nan 4.420 nan 0.000 0.261 387 P C -0.847 176.572 177.300 0.199 0.000 1.183 387 P CA 0.384 63.580 63.100 0.159 0.000 0.761 387 P CB 0.533 32.315 31.700 0.136 0.000 0.785 388 E N 2.950 123.323 120.200 0.288 0.000 2.313 388 E HA 0.068 4.398 4.350 -0.035 0.000 0.276 388 E C 0.886 177.674 176.600 0.314 0.000 1.031 388 E CA -0.125 56.460 56.400 0.308 0.000 0.857 388 E CB 0.631 30.560 29.700 0.382 0.000 1.040 388 E HN 0.280 nan 8.360 nan 0.000 0.408 389 N N 1.830 120.636 118.700 0.177 0.000 2.135 389 N HA -0.120 4.599 4.740 -0.035 0.000 0.186 389 N C 0.450 175.941 175.510 -0.033 0.000 1.027 389 N CA 0.945 54.037 53.050 0.070 0.000 0.849 389 N CB 0.023 38.532 38.487 0.037 0.000 1.002 389 N HN 0.379 nan 8.380 nan 0.000 0.425 390 N N -0.040 118.658 118.700 -0.003 0.000 3.112 390 N HA 0.119 4.838 4.740 -0.035 0.000 0.270 390 N C -1.486 173.981 175.510 -0.072 0.000 1.385 390 N CA -0.391 52.609 53.050 -0.083 0.000 0.986 390 N CB 0.138 38.587 38.487 -0.063 0.000 1.261 390 N HN 0.218 nan 8.380 nan 0.000 0.495 391 Y N -0.660 119.597 120.300 -0.071 0.000 2.570 391 Y HA 0.679 5.208 4.550 -0.035 0.000 0.345 391 Y C -1.088 174.819 175.900 0.012 0.000 1.014 391 Y CA -1.096 56.952 58.100 -0.087 0.000 1.063 391 Y CB 1.171 39.593 38.460 -0.064 0.000 1.272 391 Y HN -0.211 nan 8.280 nan 0.000 0.477 392 K N 1.417 121.949 120.400 0.220 0.000 2.464 392 K HA 0.523 4.822 4.320 -0.035 0.000 0.253 392 K C -1.527 175.243 176.600 0.284 0.000 0.933 392 K CA -0.795 55.602 56.287 0.183 0.000 0.801 392 K CB 2.395 34.934 32.500 0.066 0.000 1.271 392 K HN 0.922 nan 8.250 nan 0.000 0.430 393 T N 1.144 115.856 114.554 0.264 0.000 2.807 393 T HA 0.266 4.596 4.350 -0.035 0.000 0.279 393 T C 0.092 174.891 174.700 0.164 0.000 0.993 393 T CA -0.686 61.558 62.100 0.240 0.000 0.970 393 T CB 1.335 70.343 68.868 0.234 0.000 0.950 393 T HN 0.666 nan 8.240 nan 0.000 0.441 394 T N 2.097 116.753 114.554 0.169 0.000 2.903 394 T HA 0.308 4.637 4.350 -0.035 0.000 0.314 394 T C -2.399 172.358 174.700 0.095 0.000 1.078 394 T CA -1.267 60.910 62.100 0.129 0.000 1.114 394 T CB -0.292 68.672 68.868 0.161 0.000 0.987 394 T HN 0.191 nan 8.240 nan 0.000 0.548 395 P HA 0.254 nan 4.420 nan 0.000 0.270 395 P C -2.467 174.848 177.300 0.025 0.000 1.227 395 P CA -1.173 61.953 63.100 0.044 0.000 0.788 395 P CB -0.694 31.027 31.700 0.035 0.000 0.926 396 P HA 0.116 nan 4.420 nan 0.000 0.271 396 P C -0.982 176.321 177.300 0.005 0.000 1.218 396 P CA 0.227 63.359 63.100 0.052 0.000 0.780 396 P CB 0.444 32.183 31.700 0.064 0.000 0.901 397 V N 3.632 123.424 119.914 -0.203 0.000 2.588 397 V HA 0.203 4.302 4.120 -0.035 0.000 0.304 397 V C -0.074 175.913 176.094 -0.179 0.000 1.042 397 V CA -0.958 61.175 62.300 -0.279 0.000 0.877 397 V CB 1.743 33.093 31.823 -0.789 0.000 0.996 397 V HN 0.382 nan 8.190 nan 0.000 0.425 398 L N 4.534 125.662 121.223 -0.158 0.000 2.500 398 L HA 0.292 4.611 4.340 -0.035 0.000 0.272 398 L C 0.322 177.104 176.870 -0.148 0.000 1.149 398 L CA 0.872 55.420 54.840 -0.487 0.000 0.897 398 L CB -0.038 41.779 42.059 -0.404 0.000 1.178 398 L HN 0.711 nan 8.230 nan 0.000 0.473 399 D N 1.668 122.004 120.400 -0.107 0.000 2.440 399 D HA 0.139 4.758 4.640 -0.035 0.000 0.269 399 D C 1.060 177.327 176.300 -0.056 0.000 1.249 399 D CA 0.589 54.620 54.000 0.051 0.000 1.055 399 D CB 1.508 42.355 40.800 0.078 0.000 1.104 399 D HN 0.668 nan 8.370 nan 0.000 0.561 400 S N -0.586 115.090 115.700 -0.040 0.000 2.461 400 S HA -0.131 4.318 4.470 -0.035 0.000 0.228 400 S C 0.883 175.447 174.600 -0.060 0.000 1.005 400 S CA 0.725 58.897 58.200 -0.046 0.000 0.942 400 S CB -0.122 63.056 63.200 -0.037 0.000 0.776 400 S HN 0.541 nan 8.310 nan 0.000 0.514 401 D N 0.296 120.656 120.400 -0.067 0.000 2.342 401 D HA 0.313 4.932 4.640 -0.035 0.000 0.221 401 D C 1.327 177.569 176.300 -0.096 0.000 1.101 401 D CA 0.376 54.335 54.000 -0.067 0.000 0.837 401 D CB -0.452 40.319 40.800 -0.049 0.000 0.938 401 D HN 0.482 nan 8.370 nan 0.000 0.508 402 G N 0.182 108.901 108.800 -0.136 0.000 2.179 402 G HA2 -0.308 3.631 3.960 -0.035 0.000 0.260 402 G HA3 -0.308 3.631 3.960 -0.035 0.000 0.260 402 G C 0.491 175.264 174.900 -0.210 0.000 0.977 402 G CA 0.566 45.554 45.100 -0.187 0.000 0.641 402 G HN 0.866 nan 8.290 nan 0.000 0.533 403 S N -0.489 115.118 115.700 -0.156 0.000 2.655 403 S HA 0.805 5.254 4.470 -0.035 0.000 0.265 403 S C -0.019 174.386 174.600 -0.324 0.000 1.240 403 S CA -0.585 57.570 58.200 -0.076 0.000 0.986 403 S CB 1.302 64.490 63.200 -0.019 0.000 0.985 403 S HN 0.452 nan 8.310 nan 0.000 0.562 404 F N 0.674 120.381 119.950 -0.404 0.000 2.483 404 F HA 0.697 5.203 4.527 -0.035 0.000 0.329 404 F C -0.036 175.256 175.800 -0.847 0.000 1.064 404 F CA -1.053 56.531 58.000 -0.694 0.000 0.986 404 F CB 1.632 40.064 39.000 -0.948 0.000 1.218 404 F HN 0.734 nan 8.300 nan 0.000 0.484 405 F N 1.684 121.442 119.950 -0.321 0.000 2.603 405 F HA 0.897 5.404 4.527 -0.034 0.000 0.317 405 F C -1.890 174.000 175.800 0.150 0.000 1.066 405 F CA -1.431 56.521 58.000 -0.080 0.000 0.941 405 F CB 1.420 40.382 39.000 -0.064 0.000 1.291 405 F HN 0.328 nan 8.300 nan 0.000 0.472 406 L N 0.321 121.689 121.223 0.241 0.000 2.403 406 L HA 0.739 5.058 4.340 -0.035 0.000 0.253 406 L C -2.189 174.748 176.870 0.112 0.000 1.045 406 L CA -1.879 53.037 54.840 0.128 0.000 0.845 406 L CB 1.217 43.376 42.059 0.167 0.000 1.447 406 L HN 0.744 nan 8.230 nan 0.000 0.411 407 Y N -0.796 119.643 120.300 0.232 0.000 2.485 407 Y HA 0.782 5.311 4.550 -0.035 0.000 0.345 407 Y C 0.129 176.144 175.900 0.190 0.000 0.998 407 Y CA -0.466 57.766 58.100 0.219 0.000 1.059 407 Y CB 2.492 41.080 38.460 0.215 0.000 1.234 407 Y HN 0.797 nan 8.280 nan 0.000 0.461 408 S N 2.265 118.199 115.700 0.391 0.000 2.500 408 S HA 0.504 4.954 4.470 -0.035 0.000 0.301 408 S C -1.299 173.576 174.600 0.459 0.000 1.092 408 S CA -0.844 57.605 58.200 0.415 0.000 1.030 408 S CB 0.749 64.190 63.200 0.402 0.000 1.031 408 S HN 0.617 nan 8.310 nan 0.000 0.483 409 K N 4.104 124.680 120.400 0.294 0.000 2.339 409 K HA 0.525 4.825 4.320 -0.035 0.000 0.264 409 K C -1.429 175.076 176.600 -0.158 0.000 0.986 409 K CA -0.752 55.573 56.287 0.063 0.000 0.866 409 K CB 0.981 33.493 32.500 0.020 0.000 1.103 409 K HN 0.531 nan 8.250 nan 0.000 0.441 410 L N 3.895 124.739 121.223 -0.632 0.000 2.282 410 L HA 0.390 4.709 4.340 -0.035 0.000 0.288 410 L C -0.853 175.697 176.870 -0.533 0.000 1.033 410 L CA 0.257 54.603 54.840 -0.824 0.000 0.807 410 L CB 1.700 42.746 42.059 -1.688 0.000 1.209 410 L HN 0.590 nan 8.230 nan 0.000 0.423 411 T N 5.279 119.634 114.554 -0.331 0.000 2.771 411 T HA 0.612 4.941 4.350 -0.035 0.000 0.291 411 T C -0.371 174.184 174.700 -0.242 0.000 0.954 411 T CA -0.307 61.638 62.100 -0.259 0.000 1.045 411 T CB 1.040 69.812 68.868 -0.161 0.000 0.917 411 T HN 0.580 nan 8.240 nan 0.000 0.484 412 V N 0.016 119.777 119.914 -0.255 0.000 3.040 412 V HA 0.622 4.721 4.120 -0.035 0.000 0.312 412 V C -0.626 175.418 176.094 -0.083 0.000 1.115 412 V CA -1.336 60.864 62.300 -0.166 0.000 0.998 412 V CB 1.962 33.615 31.823 -0.284 0.000 1.042 412 V HN 0.610 nan 8.190 nan 0.000 0.433 413 D N 1.736 122.135 120.400 -0.001 0.000 2.449 413 D HA 0.081 4.700 4.640 -0.035 0.000 0.236 413 D C 0.856 177.195 176.300 0.064 0.000 1.149 413 D CA 0.386 54.402 54.000 0.027 0.000 0.878 413 D CB 1.541 42.373 40.800 0.053 0.000 1.198 413 D HN 0.845 nan 8.370 nan 0.000 0.446 414 K N 1.141 121.576 120.400 0.058 0.000 2.063 414 K HA -0.200 4.099 4.320 -0.035 0.000 0.208 414 K C 1.926 178.629 176.600 0.171 0.000 1.048 414 K CA 1.670 58.023 56.287 0.109 0.000 0.928 414 K CB 0.017 32.562 32.500 0.075 0.000 0.713 414 K HN 0.448 nan 8.250 nan 0.000 0.442 415 S N 0.906 116.678 115.700 0.120 0.000 2.359 415 S HA -0.236 4.213 4.470 -0.035 0.000 0.223 415 S C 1.941 176.630 174.600 0.148 0.000 1.039 415 S CA 1.343 59.609 58.200 0.111 0.000 1.042 415 S CB -0.629 62.617 63.200 0.077 0.000 0.915 415 S HN 0.372 nan 8.310 nan 0.000 0.439 416 R N -0.176 120.439 120.500 0.191 0.000 2.105 416 R HA -0.090 4.229 4.340 -0.035 0.000 0.239 416 R C 2.243 178.765 176.300 0.370 0.000 1.135 416 R CA 1.613 57.874 56.100 0.269 0.000 0.967 416 R CB -0.432 30.083 30.300 0.359 0.000 0.861 416 R HN 0.736 nan 8.270 nan 0.000 0.442 417 W N 1.846 123.244 121.300 0.163 0.000 2.409 417 W HA -0.145 4.494 4.660 -0.035 0.000 0.299 417 W C 1.366 177.958 176.519 0.123 0.000 1.203 417 W CA 1.096 58.536 57.345 0.159 0.000 1.298 417 W CB 0.014 29.484 29.460 0.016 0.000 1.127 417 W HN 0.164 nan 8.180 nan 0.000 0.528 418 Q N 0.301 120.146 119.800 0.075 0.000 2.230 418 Q HA -0.201 4.118 4.340 -0.035 0.000 0.202 418 Q C 2.038 177.993 176.000 -0.075 0.000 0.963 418 Q CA 1.219 56.998 55.803 -0.040 0.000 0.866 418 Q CB -0.292 28.482 28.738 0.060 0.000 0.931 418 Q HN 0.418 nan 8.270 nan 0.000 0.452 419 Q N -0.687 119.098 119.800 -0.025 0.000 2.515 419 Q HA 0.002 4.321 4.340 -0.035 0.000 0.212 419 Q C 0.733 176.686 176.000 -0.079 0.000 0.970 419 Q CA 0.552 56.334 55.803 -0.034 0.000 0.941 419 Q CB 0.318 29.058 28.738 0.002 0.000 0.998 419 Q HN 0.538 nan 8.270 nan 0.000 0.518 420 G N 0.881 109.590 108.800 -0.153 0.000 2.141 420 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.242 420 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.242 420 G C -0.409 174.401 174.900 -0.150 0.000 0.982 420 G CA -0.111 44.872 45.100 -0.195 0.000 0.662 420 G HN 0.391 nan 8.290 nan 0.000 0.527 421 N N -0.092 118.548 118.700 -0.099 0.000 2.411 421 N HA 0.330 5.049 4.740 -0.035 0.000 0.261 421 N C 0.536 175.925 175.510 -0.202 0.000 1.248 421 N CA 0.230 53.169 53.050 -0.185 0.000 0.885 421 N CB 1.096 39.427 38.487 -0.261 0.000 1.062 421 N HN 0.171 nan 8.380 nan 0.000 0.471 422 V N 3.760 123.544 119.914 -0.217 0.000 2.583 422 V HA 0.266 4.365 4.120 -0.035 0.000 0.287 422 V C -0.187 175.790 176.094 -0.195 0.000 1.051 422 V CA 0.224 62.484 62.300 -0.067 0.000 1.010 422 V CB -0.131 31.677 31.823 -0.024 0.000 0.988 422 V HN 0.467 nan 8.190 nan 0.000 0.478 423 F N 1.772 121.857 119.950 0.225 0.000 2.563 423 F HA 0.636 5.142 4.527 -0.035 0.000 0.316 423 F C 0.305 176.293 175.800 0.313 0.000 1.076 423 F CA -0.463 57.713 58.000 0.294 0.000 0.921 423 F CB 2.364 41.586 39.000 0.370 0.000 1.209 423 F HN 0.310 nan 8.300 nan 0.000 0.462 424 S N 1.025 117.025 115.700 0.500 0.000 2.614 424 S HA 0.325 4.775 4.470 -0.035 0.000 0.288 424 S C -1.297 173.262 174.600 -0.067 0.000 1.137 424 S CA -0.627 57.700 58.200 0.211 0.000 0.992 424 S CB 1.589 64.853 63.200 0.107 0.000 1.026 424 S HN 0.776 nan 8.310 nan 0.000 0.486 425 c N 4.615 122.938 118.600 -0.461 0.000 2.415 425 c HA 0.742 5.291 4.570 -0.035 0.000 0.369 425 c C 0.493 174.232 174.090 -0.585 0.000 1.279 425 c CA -0.330 55.386 56.329 -1.021 0.000 1.886 425 c CB -1.102 40.778 42.510 -1.050 0.000 2.468 425 c HN 0.880 nan 8.230 nan 0.000 0.553 426 S N 5.528 120.880 115.700 -0.580 0.000 2.519 426 S HA 0.783 5.232 4.470 -0.035 0.000 0.309 426 S C -1.057 173.254 174.600 -0.481 0.000 1.100 426 S CA -0.620 57.284 58.200 -0.492 0.000 1.059 426 S CB 1.353 64.364 63.200 -0.315 0.000 1.008 426 S HN 0.679 nan 8.310 nan 0.000 0.478 427 V N 4.151 123.759 119.914 -0.509 0.000 2.555 427 V HA 0.561 4.660 4.120 -0.035 0.000 0.302 427 V C -0.353 175.572 176.094 -0.281 0.000 1.038 427 V CA -0.716 61.364 62.300 -0.366 0.000 0.887 427 V CB 1.571 33.187 31.823 -0.346 0.000 0.991 427 V HN 1.005 nan 8.190 nan 0.000 0.434 428 M N 4.690 124.215 119.600 -0.125 0.000 2.134 428 M HA 0.606 5.065 4.480 -0.035 0.000 0.310 428 M C -1.072 175.221 176.300 -0.012 0.000 0.966 428 M CA -0.316 55.002 55.300 0.029 0.000 0.922 428 M CB 1.609 34.322 32.600 0.188 0.000 1.537 428 M HN 0.825 nan 8.290 nan 0.000 0.424 429 H N 0.332 119.317 119.070 -0.143 0.000 3.046 429 H HA 0.171 4.706 4.556 -0.035 0.000 0.363 429 H C 0.182 175.378 175.328 -0.220 0.000 1.203 429 H CA -0.470 55.461 56.048 -0.196 0.000 1.169 429 H CB 1.723 31.366 29.762 -0.198 0.000 1.851 429 H HN 0.794 nan 8.280 nan 0.000 0.546 430 E N 2.234 121.974 120.200 -0.766 0.000 2.204 430 E HA -0.107 4.222 4.350 -0.035 0.000 0.195 430 E C 0.929 177.452 176.600 -0.128 0.000 0.990 430 E CA 1.309 57.353 56.400 -0.593 0.000 0.821 430 E CB 0.080 29.491 29.700 -0.482 0.000 0.750 430 E HN 0.416 nan 8.360 nan 0.000 0.477 431 A N 0.931 123.818 122.820 0.112 0.000 2.307 431 A HA 0.288 4.588 4.320 -0.035 0.000 0.218 431 A C 0.552 178.258 177.584 0.204 0.000 1.228 431 A CA -0.292 51.878 52.037 0.222 0.000 0.857 431 A CB -0.074 19.114 19.000 0.313 0.000 0.897 431 A HN 0.166 nan 8.150 nan 0.000 0.495 432 L N -0.321 121.021 121.223 0.198 0.000 2.343 432 L HA 0.309 4.628 4.340 -0.035 0.000 0.275 432 L C 0.396 177.397 176.870 0.219 0.000 1.056 432 L CA -1.095 53.853 54.840 0.179 0.000 0.804 432 L CB 0.986 43.125 42.059 0.135 0.000 1.203 432 L HN 0.431 nan 8.230 nan 0.000 0.440 433 H N 2.398 121.537 119.070 0.114 0.000 3.004 433 H HA 0.003 4.538 4.556 -0.035 0.000 0.316 433 H C 0.483 175.871 175.328 0.100 0.000 1.014 433 H CA 0.743 56.845 56.048 0.090 0.000 1.454 433 H CB 0.068 29.868 29.762 0.062 0.000 1.472 433 H HN 0.627 nan 8.280 nan 0.000 0.571 434 N N 3.008 121.391 118.700 -0.528 0.000 2.753 434 N HA -0.271 4.448 4.740 -0.035 0.000 0.251 434 N C -0.746 174.743 175.510 -0.035 0.000 1.097 434 N CA 0.601 53.444 53.050 -0.345 0.000 0.786 434 N CB -0.938 37.422 38.487 -0.211 0.000 1.137 434 N HN 0.795 nan 8.380 nan 0.000 0.566 435 H N -3.649 115.416 119.070 -0.008 0.000 2.899 435 H HA -0.205 4.330 4.556 -0.035 0.000 0.282 435 H C -0.874 174.567 175.328 0.188 0.000 1.198 435 H CA 1.731 57.780 56.048 0.001 0.000 1.140 435 H CB -2.044 27.586 29.762 -0.220 0.000 1.317 435 H HN 0.664 nan 8.280 nan 0.000 0.375 436 Y N -0.957 119.439 120.300 0.159 0.000 2.424 436 Y HA 0.465 4.994 4.550 -0.035 0.000 0.323 436 Y C -0.711 175.232 175.900 0.071 0.000 1.174 436 Y CA -0.094 58.085 58.100 0.131 0.000 1.060 436 Y CB 1.828 40.387 38.460 0.165 0.000 1.314 436 Y HN 0.182 nan 8.280 nan 0.000 0.439 437 T N 4.782 119.092 114.554 -0.405 0.000 2.883 437 T HA 0.489 4.818 4.350 -0.035 0.000 0.301 437 T C -1.935 172.413 174.700 -0.586 0.000 1.158 437 T CA -0.499 61.413 62.100 -0.313 0.000 1.007 437 T CB 1.971 70.752 68.868 -0.145 0.000 1.186 437 T HN 0.718 nan 8.240 nan 0.000 0.499 438 Q N 1.847 121.470 119.800 -0.295 0.000 2.331 438 Q HA 0.569 4.888 4.340 -0.035 0.000 0.272 438 Q C -1.544 174.375 176.000 -0.134 0.000 1.062 438 Q CA -0.870 54.795 55.803 -0.230 0.000 0.806 438 Q CB 1.260 29.983 28.738 -0.025 0.000 1.312 438 Q HN 0.309 nan 8.270 nan 0.000 0.431 439 K N 1.445 121.758 120.400 -0.145 0.000 2.468 439 K HA 0.590 4.889 4.320 -0.035 0.000 0.252 439 K C -1.281 175.312 176.600 -0.013 0.000 0.932 439 K CA -0.553 55.694 56.287 -0.067 0.000 0.794 439 K CB 2.370 34.819 32.500 -0.084 0.000 1.241 439 K HN 0.619 nan 8.250 nan 0.000 0.428 440 S N 1.062 116.801 115.700 0.065 0.000 2.726 440 S HA 0.740 5.190 4.470 -0.035 0.000 0.308 440 S C -1.289 173.438 174.600 0.211 0.000 1.115 440 S CA -0.731 57.554 58.200 0.142 0.000 0.965 440 S CB 1.468 64.737 63.200 0.114 0.000 1.145 440 S HN 0.461 nan 8.310 nan 0.000 0.532 441 L N 1.796 123.201 121.223 0.303 0.000 2.611 441 L HA 0.668 4.987 4.340 -0.035 0.000 0.260 441 L C -1.015 176.136 176.870 0.469 0.000 0.924 441 L CA 0.263 55.349 54.840 0.410 0.000 0.901 441 L CB 1.566 43.929 42.059 0.506 0.000 1.369 441 L HN 0.870 nan 8.230 nan 0.000 0.415 442 S N 3.285 119.169 115.700 0.306 0.000 2.643 442 S HA 0.657 5.106 4.470 -0.035 0.000 0.270 442 S C -1.436 172.965 174.600 -0.331 0.000 1.166 442 S CA -0.916 57.228 58.200 -0.093 0.000 0.815 442 S CB 1.027 64.191 63.200 -0.061 0.000 1.139 442 S HN 0.718 nan 8.310 nan 0.000 0.472 443 L N 2.722 123.540 121.223 -0.674 0.000 2.500 443 L HA 0.478 4.797 4.340 -0.035 0.000 0.272 443 L C 0.564 177.348 176.870 -0.144 0.000 1.149 443 L CA 0.823 55.370 54.840 -0.489 0.000 0.897 443 L CB 0.072 41.790 42.059 -0.569 0.000 1.178 443 L HN 0.845 nan 8.230 nan 0.000 0.473 444 S N 0.000 115.698 115.700 -0.003 0.000 2.498 444 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 444 S CA 0.000 58.216 58.200 0.026 0.000 1.107 444 S CB 0.000 63.244 63.200 0.074 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517