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 2dts_1_A DATA FIRST_RESID 234 DATA SEQUENCE LLGGPSVFLF PPKPKDTLMI SRTPEVTcVV VDVSHEDPEV KFNWYVDGVE DATA SEQUENCE VHNAKTKPRE EQYNSTYRVV SVLTVLHQDW LNGKEYKcKV SNKALPAPIE DATA SEQUENCE KTISKAKGQP REPQVYTLPP SRDELTKNQV SLTcLVKGFY PSDIAVEWES DATA SEQUENCE NGQPENNYKT TPPVLDSDGS FFLYSKLTVD KSRWQQGNVF ScSVMHEALH DATA SEQUENCE NHYTQKSLSL S 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 234 L HA 0.000 nan 4.340 nan 0.000 0.249 234 L C 0.000 176.897 176.870 0.045 0.000 1.165 234 L CA 0.000 54.875 54.840 0.058 0.000 0.813 234 L CB 0.000 42.094 42.059 0.058 0.000 0.961 235 L N 0.206 121.449 121.223 0.033 0.000 2.280 235 L HA 1.095 5.439 4.340 0.006 0.000 0.287 235 L C 0.291 177.176 176.870 0.024 0.000 1.023 235 L CA -0.142 54.714 54.840 0.025 0.000 0.819 235 L CB 1.081 43.152 42.059 0.020 0.000 1.212 235 L HN 0.807 nan 8.230 nan 0.000 0.420 236 G N 0.738 109.551 108.800 0.023 0.000 2.347 236 G HA2 0.484 4.447 3.960 0.006 0.000 0.321 236 G HA3 0.484 4.447 3.960 0.006 0.000 0.321 236 G C -0.906 174.006 174.900 0.020 0.000 1.412 236 G CA -0.396 44.716 45.100 0.020 0.000 0.990 236 G HN 0.946 nan 8.290 nan 0.000 0.637 237 G N -0.293 108.514 108.800 0.012 0.000 2.537 237 G HA2 0.867 4.830 3.960 0.006 0.000 0.323 237 G HA3 0.867 4.830 3.960 0.006 0.000 0.323 237 G C -2.501 172.402 174.900 0.005 0.000 1.207 237 G CA -1.257 43.845 45.100 0.004 0.000 0.976 237 G HN 0.615 nan 8.290 nan 0.000 0.487 238 P HA 0.333 nan 4.420 nan 0.000 0.271 238 P C -0.430 176.845 177.300 -0.042 0.000 1.244 238 P CA -0.177 62.919 63.100 -0.007 0.000 0.793 238 P CB 0.915 32.598 31.700 -0.027 0.000 0.984 239 S N -0.774 114.893 115.700 -0.056 0.000 2.564 239 S HA 0.554 5.027 4.470 0.006 0.000 0.274 239 S C -1.009 173.414 174.600 -0.295 0.000 1.124 239 S CA -0.587 57.503 58.200 -0.183 0.000 0.869 239 S CB 1.511 64.638 63.200 -0.123 0.000 1.105 239 S HN 0.147 nan 8.310 nan 0.000 0.472 240 V N 2.765 122.356 119.914 -0.538 0.000 2.540 240 V HA 0.639 4.762 4.120 0.006 0.000 0.302 240 V C -1.516 174.086 176.094 -0.820 0.000 1.035 240 V CA -0.554 61.471 62.300 -0.457 0.000 0.873 240 V CB 1.084 32.749 31.823 -0.263 0.000 0.992 240 V HN 0.788 nan 8.190 nan 0.000 0.428 241 F N 4.736 124.657 119.950 -0.049 0.000 2.529 241 F HA 0.717 5.247 4.527 0.006 0.000 0.320 241 F C -0.469 175.156 175.800 -0.292 0.000 1.118 241 F CA -0.810 57.048 58.000 -0.237 0.000 0.915 241 F CB 1.916 40.741 39.000 -0.292 0.000 1.161 241 F HN 0.285 nan 8.300 nan 0.000 0.445 242 L N 4.271 125.342 121.223 -0.254 0.000 2.349 242 L HA 0.657 5.000 4.340 0.006 0.000 0.278 242 L C -1.694 175.047 176.870 -0.216 0.000 0.996 242 L CA -0.691 54.093 54.840 -0.094 0.000 0.825 242 L CB 0.763 42.839 42.059 0.030 0.000 1.243 242 L HN 0.432 nan 8.230 nan 0.000 0.412 243 F N 6.296 126.344 119.950 0.164 0.000 2.495 243 F HA 0.683 5.213 4.527 0.006 0.000 0.327 243 F C -1.934 173.878 175.800 0.021 0.000 1.103 243 F CA -1.612 56.442 58.000 0.090 0.000 0.949 243 F CB 1.789 40.823 39.000 0.057 0.000 1.142 243 F HN 0.415 nan 8.300 nan 0.000 0.457 244 P HA 0.262 nan 4.420 nan 0.000 0.279 244 P C -2.745 174.381 177.300 -0.290 0.000 1.276 244 P CA -1.722 61.317 63.100 -0.103 0.000 0.801 244 P CB 0.230 31.943 31.700 0.022 0.000 1.127 245 P HA 0.118 nan 4.420 nan 0.000 0.272 245 P C -0.218 176.848 177.300 -0.390 0.000 1.230 245 P CA 0.033 62.794 63.100 -0.566 0.000 0.788 245 P CB 0.270 31.462 31.700 -0.847 0.000 0.949 246 K N 2.435 122.672 120.400 -0.272 0.000 2.326 246 K HA 0.128 4.451 4.320 0.006 0.000 0.275 246 K C -1.709 174.780 176.600 -0.186 0.000 1.018 246 K CA -1.553 54.627 56.287 -0.179 0.000 0.962 246 K CB -0.415 32.005 32.500 -0.133 0.000 0.953 246 K HN 0.249 nan 8.250 nan 0.000 0.475 247 P HA -0.192 nan 4.420 nan 0.000 0.216 247 P C 1.161 178.398 177.300 -0.106 0.000 1.153 247 P CA 1.457 64.487 63.100 -0.116 0.000 0.858 247 P CB 0.252 31.904 31.700 -0.080 0.000 0.789 248 K N -0.473 119.881 120.400 -0.077 0.000 2.209 248 K HA -0.155 4.168 4.320 0.006 0.000 0.204 248 K C 1.459 178.038 176.600 -0.035 0.000 1.048 248 K CA 1.460 57.722 56.287 -0.042 0.000 0.940 248 K CB -0.424 32.063 32.500 -0.022 0.000 0.729 248 K HN -0.023 nan 8.250 nan 0.000 0.451 249 D N -0.236 120.118 120.400 -0.077 0.000 2.144 249 D HA -0.123 4.520 4.640 0.006 0.000 0.200 249 D C 1.816 178.087 176.300 -0.048 0.000 0.978 249 D CA 1.834 55.788 54.000 -0.077 0.000 0.833 249 D CB -0.342 40.360 40.800 -0.163 0.000 0.961 249 D HN 0.461 nan 8.370 nan 0.000 0.470 250 T N -1.413 113.076 114.554 -0.109 0.000 2.995 250 T HA 0.016 4.369 4.350 0.006 0.000 0.269 250 T C 2.042 176.818 174.700 0.126 0.000 1.091 250 T CA 0.435 62.517 62.100 -0.030 0.000 1.128 250 T CB -0.205 68.610 68.868 -0.089 0.000 0.891 250 T HN 0.117 nan 8.240 nan 0.000 0.492 251 L N -0.814 120.429 121.223 0.034 0.000 2.554 251 L HA 0.453 4.797 4.340 0.006 0.000 0.225 251 L C 0.849 177.801 176.870 0.138 0.000 1.104 251 L CA 0.168 54.992 54.840 -0.026 0.000 0.866 251 L CB 0.011 41.995 42.059 -0.125 0.000 1.047 251 L HN 0.252 nan 8.230 nan 0.000 0.468 252 M N -0.549 119.116 119.600 0.109 0.000 2.243 252 M HA 0.172 4.655 4.480 0.006 0.000 0.324 252 M C 0.548 176.810 176.300 -0.064 0.000 1.031 252 M CA -0.424 54.898 55.300 0.036 0.000 0.949 252 M CB 2.899 35.517 32.600 0.029 0.000 1.615 252 M HN -0.143 nan 8.290 nan 0.000 0.430 253 I N 1.989 122.425 120.570 -0.222 0.000 2.394 253 I HA -0.183 3.991 4.170 0.006 0.000 0.251 253 I C 2.131 178.080 176.117 -0.281 0.000 1.136 253 I CA 1.925 62.918 61.300 -0.511 0.000 1.425 253 I CB 0.036 37.849 38.000 -0.311 0.000 1.079 253 I HN 0.792 nan 8.210 nan 0.000 0.425 254 S N 0.471 116.108 115.700 -0.106 0.000 2.561 254 S HA 0.096 4.570 4.470 0.006 0.000 0.225 254 S C 1.073 175.687 174.600 0.024 0.000 0.977 254 S CA -0.155 58.026 58.200 -0.033 0.000 0.926 254 S CB -0.363 62.816 63.200 -0.035 0.000 0.769 254 S HN 0.313 nan 8.310 nan 0.000 0.533 255 R N 1.147 121.698 120.500 0.084 0.000 2.608 255 R HA 0.536 4.880 4.340 0.006 0.000 0.255 255 R C -0.282 176.098 176.300 0.133 0.000 1.086 255 R CA -0.260 55.891 56.100 0.086 0.000 1.125 255 R CB 0.398 30.730 30.300 0.054 0.000 1.193 255 R HN 0.254 nan 8.270 nan 0.000 0.553 256 T N 0.220 114.770 114.554 -0.007 0.000 2.991 256 T HA 0.336 4.690 4.350 0.006 0.000 0.347 256 T C -2.557 172.028 174.700 -0.191 0.000 1.122 256 T CA -1.995 60.055 62.100 -0.084 0.000 1.062 256 T CB 1.240 70.072 68.868 -0.059 0.000 1.043 256 T HN 0.296 nan 8.240 nan 0.000 0.491 257 P HA 0.466 nan 4.420 nan 0.000 0.280 257 P C -0.660 176.419 177.300 -0.368 0.000 1.244 257 P CA -0.131 62.740 63.100 -0.382 0.000 0.784 257 P CB 0.927 32.319 31.700 -0.513 0.000 0.913 258 E N 0.808 120.792 120.200 -0.361 0.000 2.340 258 E HA 0.465 4.819 4.350 0.006 0.000 0.273 258 E C -1.093 175.300 176.600 -0.346 0.000 0.891 258 E CA -1.155 55.046 56.400 -0.331 0.000 0.757 258 E CB 2.378 31.937 29.700 -0.234 0.000 1.231 258 E HN 0.076 nan 8.360 nan 0.000 0.439 259 V N 1.899 121.614 119.914 -0.332 0.000 2.398 259 V HA 0.365 4.489 4.120 0.006 0.000 0.286 259 V C -0.435 175.682 176.094 0.037 0.000 1.026 259 V CA -0.429 61.769 62.300 -0.170 0.000 0.868 259 V CB 1.764 33.475 31.823 -0.187 0.000 0.982 259 V HN 0.696 nan 8.190 nan 0.000 0.443 260 T N 3.790 118.475 114.554 0.219 0.000 2.770 260 T HA 0.285 4.639 4.350 0.006 0.000 0.283 260 T C -0.499 174.503 174.700 0.503 0.000 0.988 260 T CA -0.250 62.041 62.100 0.318 0.000 0.957 260 T CB 1.056 70.040 68.868 0.193 0.000 0.930 260 T HN 0.749 nan 8.240 nan 0.000 0.443 261 c N 5.005 123.919 118.600 0.523 0.000 2.281 261 c HA 0.753 5.327 4.570 0.006 0.000 0.325 261 c C -0.301 174.033 174.090 0.406 0.000 1.282 261 c CA -0.247 56.322 56.329 0.401 0.000 1.640 261 c CB -1.080 41.563 42.510 0.223 0.000 2.288 261 c HN 0.735 nan 8.230 nan 0.000 0.507 262 V N 7.379 127.532 119.914 0.399 0.000 2.444 262 V HA 0.472 4.595 4.120 0.006 0.000 0.294 262 V C -0.293 175.996 176.094 0.324 0.000 1.022 262 V CA -0.404 62.139 62.300 0.405 0.000 0.850 262 V CB 1.667 33.798 31.823 0.514 0.000 0.992 262 V HN 0.717 nan 8.190 nan 0.000 0.426 263 V N 5.893 125.980 119.914 0.289 0.000 2.398 263 V HA 0.685 4.808 4.120 0.006 0.000 0.286 263 V C 0.065 176.279 176.094 0.199 0.000 1.026 263 V CA -0.554 61.845 62.300 0.165 0.000 0.868 263 V CB 1.588 33.465 31.823 0.090 0.000 0.982 263 V HN 0.745 nan 8.190 nan 0.000 0.443 264 V N 0.358 120.383 119.914 0.185 0.000 3.166 264 V HA 0.711 4.835 4.120 0.006 0.000 0.317 264 V C 0.085 176.256 176.094 0.127 0.000 1.136 264 V CA -0.883 61.525 62.300 0.181 0.000 1.035 264 V CB 1.714 33.675 31.823 0.230 0.000 1.110 264 V HN 0.788 nan 8.190 nan 0.000 0.450 265 D N -0.498 119.973 120.400 0.118 0.000 2.751 265 D HA -0.139 4.505 4.640 0.006 0.000 0.233 265 D C 0.044 176.398 176.300 0.090 0.000 1.149 265 D CA 0.917 54.973 54.000 0.093 0.000 0.682 265 D CB -1.320 39.526 40.800 0.077 0.000 1.068 265 D HN 0.603 nan 8.370 nan 0.000 0.429 266 V N 0.728 120.717 119.914 0.124 0.000 2.572 266 V HA 0.088 4.212 4.120 0.006 0.000 0.291 266 V C 1.241 177.441 176.094 0.176 0.000 1.039 266 V CA -0.196 62.182 62.300 0.131 0.000 1.055 266 V CB 1.720 33.638 31.823 0.159 0.000 0.969 266 V HN 0.376 nan 8.190 nan 0.000 0.482 267 S N 3.901 119.678 115.700 0.129 0.000 2.563 267 S HA -0.101 4.373 4.470 0.006 0.000 0.294 267 S C 1.480 176.227 174.600 0.244 0.000 1.279 267 S CA 0.284 58.568 58.200 0.140 0.000 1.069 267 S CB 0.014 63.254 63.200 0.066 0.000 0.828 267 S HN 1.004 nan 8.310 nan 0.000 0.497 268 H N 3.834 123.011 119.070 0.178 0.000 2.457 268 H HA -0.029 4.530 4.556 0.006 0.000 0.294 268 H C 1.115 176.573 175.328 0.216 0.000 1.064 268 H CA 1.889 58.072 56.048 0.226 0.000 1.330 268 H CB 0.188 29.981 29.762 0.051 0.000 1.395 268 H HN 0.866 nan 8.280 nan 0.000 0.541 269 E N -0.321 119.819 120.200 -0.099 0.000 2.276 269 E HA -0.000 4.353 4.350 0.006 0.000 0.193 269 E C 0.245 176.796 176.600 -0.081 0.000 0.983 269 E CA 0.211 56.495 56.400 -0.193 0.000 0.861 269 E CB 0.741 30.342 29.700 -0.165 0.000 0.817 269 E HN 0.253 nan 8.360 nan 0.000 0.485 270 D N 0.529 120.909 120.400 -0.033 0.000 2.735 270 D HA 0.092 4.735 4.640 0.006 0.000 0.291 270 D C -2.235 174.035 176.300 -0.050 0.000 1.205 270 D CA -1.588 52.385 54.000 -0.044 0.000 0.777 270 D CB 1.101 41.881 40.800 -0.034 0.000 1.234 270 D HN -0.069 nan 8.370 nan 0.000 0.520 271 P HA 0.121 nan 4.420 nan 0.000 0.257 271 P C -0.048 177.158 177.300 -0.157 0.000 1.281 271 P CA 0.020 63.015 63.100 -0.176 0.000 0.826 271 P CB 0.233 31.572 31.700 -0.602 0.000 1.237 272 E N 0.279 120.414 120.200 -0.109 0.000 2.415 272 E HA 0.194 4.548 4.350 0.006 0.000 0.260 272 E C -0.360 176.204 176.600 -0.059 0.000 1.016 272 E CA 0.078 56.435 56.400 -0.072 0.000 0.924 272 E CB 0.592 30.260 29.700 -0.053 0.000 0.961 272 E HN -0.044 nan 8.360 nan 0.000 0.459 273 V N 4.084 123.973 119.914 -0.041 0.000 2.604 273 V HA 0.286 4.409 4.120 0.006 0.000 0.305 273 V C -0.209 175.849 176.094 -0.061 0.000 1.043 273 V CA -0.804 61.440 62.300 -0.094 0.000 0.888 273 V CB 1.892 33.649 31.823 -0.110 0.000 0.995 273 V HN 0.609 nan 8.190 nan 0.000 0.429 274 K N 3.590 123.903 120.400 -0.144 0.000 2.292 274 K HA 0.657 4.981 4.320 0.006 0.000 0.257 274 K C -1.780 174.692 176.600 -0.214 0.000 0.940 274 K CA -0.443 55.810 56.287 -0.057 0.000 0.811 274 K CB 1.551 34.045 32.500 -0.010 0.000 1.120 274 K HN 0.367 nan 8.250 nan 0.000 0.428 275 F N 2.192 122.120 119.950 -0.035 0.000 2.427 275 F HA 0.373 4.904 4.527 0.006 0.000 0.346 275 F C 0.174 175.909 175.800 -0.109 0.000 1.120 275 F CA -0.593 57.331 58.000 -0.126 0.000 1.033 275 F CB 1.712 40.669 39.000 -0.070 0.000 1.126 275 F HN 0.511 nan 8.300 nan 0.000 0.462 276 N N 3.051 121.716 118.700 -0.058 0.000 2.321 276 N HA 0.308 5.052 4.740 0.006 0.000 0.299 276 N C -1.574 173.767 175.510 -0.282 0.000 1.048 276 N CA -0.580 52.401 53.050 -0.116 0.000 0.836 276 N CB 1.997 40.443 38.487 -0.067 0.000 1.269 276 N HN 0.522 nan 8.380 nan 0.000 0.486 277 W N 1.346 122.431 121.300 -0.358 0.000 2.666 277 W HA 0.464 5.127 4.660 0.006 0.000 0.334 277 W C -0.796 175.324 176.519 -0.665 0.000 1.051 277 W CA -0.564 56.612 57.345 -0.281 0.000 1.224 277 W CB 1.093 30.483 29.460 -0.116 0.000 1.405 277 W HN 0.388 nan 8.180 nan 0.000 0.513 278 Y N 1.161 121.629 120.300 0.280 0.000 2.457 278 Y HA 0.556 5.110 4.550 0.006 0.000 0.343 278 Y C -0.462 175.486 175.900 0.080 0.000 0.994 278 Y CA -1.451 56.720 58.100 0.119 0.000 1.031 278 Y CB 1.546 40.040 38.460 0.056 0.000 1.246 278 Y HN -0.034 nan 8.280 nan 0.000 0.449 279 V N 3.181 123.158 119.914 0.105 0.000 2.334 279 V HA 0.247 4.371 4.120 0.006 0.000 0.281 279 V C -0.537 175.515 176.094 -0.069 0.000 1.016 279 V CA -0.964 61.266 62.300 -0.117 0.000 0.832 279 V CB 0.975 32.705 31.823 -0.155 0.000 0.999 279 V HN 0.914 nan 8.190 nan 0.000 0.439 280 D N 4.500 124.835 120.400 -0.108 0.000 2.708 280 D HA -0.193 4.450 4.640 0.006 0.000 0.236 280 D C 1.357 177.652 176.300 -0.008 0.000 1.146 280 D CA 1.819 55.782 54.000 -0.062 0.000 0.662 280 D CB -1.082 39.678 40.800 -0.068 0.000 1.059 280 D HN 1.374 nan 8.370 nan 0.000 0.428 281 G N -2.326 106.494 108.800 0.033 0.000 2.179 281 G HA2 -0.304 3.659 3.960 0.006 0.000 0.260 281 G HA3 -0.304 3.659 3.960 0.006 0.000 0.260 281 G C 0.346 175.324 174.900 0.129 0.000 0.977 281 G CA 0.233 45.348 45.100 0.024 0.000 0.641 281 G HN 0.628 nan 8.290 nan 0.000 0.533 282 V N 1.266 121.271 119.914 0.152 0.000 2.370 282 V HA 0.426 4.549 4.120 0.006 0.000 0.279 282 V C 0.728 176.926 176.094 0.173 0.000 1.029 282 V CA -0.650 61.742 62.300 0.153 0.000 0.870 282 V CB 1.657 33.524 31.823 0.074 0.000 0.984 282 V HN 0.438 nan 8.190 nan 0.000 0.451 283 E N 3.744 124.047 120.200 0.172 0.000 2.415 283 E HA 0.285 4.638 4.350 0.006 0.000 0.263 283 E C -0.466 175.989 176.600 -0.242 0.000 0.995 283 E CA -0.176 56.127 56.400 -0.162 0.000 0.915 283 E CB 0.972 30.563 29.700 -0.183 0.000 0.951 283 E HN 0.635 nan 8.360 nan 0.000 0.449 284 V N 2.255 121.942 119.914 -0.378 0.000 2.960 284 V HA 0.401 4.524 4.120 0.006 0.000 0.315 284 V C -0.006 175.783 176.094 -0.507 0.000 1.087 284 V CA -0.680 61.440 62.300 -0.299 0.000 0.982 284 V CB 1.933 33.697 31.823 -0.099 0.000 1.039 284 V HN 0.807 nan 8.190 nan 0.000 0.437 285 H N 2.057 121.126 119.070 -0.002 0.000 2.916 285 H HA 0.242 4.802 4.556 0.006 0.000 0.262 285 H C 0.603 175.922 175.328 -0.015 0.000 1.178 285 H CA 0.542 56.594 56.048 0.008 0.000 1.090 285 H CB 0.456 30.223 29.762 0.010 0.000 1.657 285 H HN 0.902 nan 8.280 nan 0.000 0.601 286 N N 0.478 119.177 118.700 -0.001 0.000 2.203 286 N HA 0.096 4.839 4.740 0.006 0.000 0.207 286 N C 0.657 176.090 175.510 -0.127 0.000 1.130 286 N CA -0.113 52.911 53.050 -0.042 0.000 0.861 286 N CB 0.639 39.094 38.487 -0.053 0.000 1.005 286 N HN 0.012 nan 8.380 nan 0.000 0.507 287 A N 1.289 123.991 122.820 -0.196 0.000 2.366 287 A HA 0.335 4.659 4.320 0.006 0.000 0.250 287 A C 0.124 177.637 177.584 -0.118 0.000 1.099 287 A CA -0.003 51.863 52.037 -0.285 0.000 0.794 287 A CB 0.416 19.130 19.000 -0.477 0.000 1.056 287 A HN 0.211 nan 8.150 nan 0.000 0.499 288 K N 1.262 121.588 120.400 -0.124 0.000 2.502 288 K HA 0.344 4.667 4.320 0.006 0.000 0.254 288 K C -0.771 175.775 176.600 -0.090 0.000 0.947 288 K CA -0.260 55.980 56.287 -0.078 0.000 0.834 288 K CB 1.603 34.056 32.500 -0.078 0.000 1.112 288 K HN 0.797 nan 8.250 nan 0.000 0.427 289 T N 1.027 115.534 114.554 -0.078 0.000 2.799 289 T HA 0.304 4.657 4.350 0.006 0.000 0.286 289 T C 0.026 174.690 174.700 -0.060 0.000 0.973 289 T CA -0.666 61.352 62.100 -0.137 0.000 1.035 289 T CB 0.524 69.260 68.868 -0.220 0.000 0.932 289 T HN 0.553 nan 8.240 nan 0.000 0.469 290 K N 4.333 124.699 120.400 -0.056 0.000 2.168 290 K HA 0.604 4.928 4.320 0.006 0.000 0.258 290 K C -2.556 174.058 176.600 0.024 0.000 1.010 290 K CA -1.462 54.819 56.287 -0.009 0.000 0.929 290 K CB -0.242 32.258 32.500 0.002 0.000 0.998 290 K HN 0.311 nan 8.250 nan 0.000 0.479 291 P HA 0.017 nan 4.420 nan 0.000 0.271 291 P C -1.018 176.327 177.300 0.075 0.000 1.216 291 P CA -0.327 62.800 63.100 0.045 0.000 0.776 291 P CB 0.526 32.249 31.700 0.038 0.000 0.881 292 R N 1.468 122.016 120.500 0.080 0.000 2.640 292 R HA 0.101 4.444 4.340 0.006 0.000 0.270 292 R C -0.665 175.768 176.300 0.222 0.000 1.024 292 R CA 0.233 56.415 56.100 0.137 0.000 1.085 292 R CB -0.092 30.223 30.300 0.025 0.000 0.963 292 R HN 0.441 nan 8.270 nan 0.000 0.426 293 E N 2.101 122.462 120.200 0.269 0.000 2.113 293 E HA 0.089 4.442 4.350 0.006 0.000 0.273 293 E C -0.985 175.735 176.600 0.200 0.000 0.924 293 E CA -0.650 55.880 56.400 0.216 0.000 0.764 293 E CB 1.688 31.468 29.700 0.133 0.000 1.104 293 E HN 0.557 nan 8.360 nan 0.000 0.406 294 E N 3.062 123.304 120.200 0.069 0.000 2.360 294 E HA -0.012 4.342 4.350 0.006 0.000 0.269 294 E C -0.443 176.023 176.600 -0.223 0.000 1.022 294 E CA -0.109 56.058 56.400 -0.389 0.000 0.887 294 E CB 0.612 30.113 29.700 -0.333 0.000 0.990 294 E HN 0.346 nan 8.360 nan 0.000 0.426 295 Q N 2.574 122.219 119.800 -0.259 0.000 2.297 295 Q HA 0.132 4.475 4.340 0.006 0.000 0.269 295 Q C 0.107 176.040 176.000 -0.112 0.000 1.051 295 Q CA -0.513 55.241 55.803 -0.083 0.000 0.869 295 Q CB 0.817 29.538 28.738 -0.029 0.000 1.346 295 Q HN 0.711 nan 8.270 nan 0.000 0.457 296 Y N 0.972 121.221 120.300 -0.085 0.000 2.516 296 Y HA -0.137 4.417 4.550 0.006 0.000 0.291 296 Y C 1.299 177.148 175.900 -0.084 0.000 1.131 296 Y CA 0.872 58.924 58.100 -0.080 0.000 1.281 296 Y CB 0.323 38.751 38.460 -0.053 0.000 1.013 296 Y HN 0.594 nan 8.280 nan 0.000 0.554 297 N N -1.438 117.285 118.700 0.039 0.000 2.346 297 N HA 0.018 4.761 4.740 0.006 0.000 0.225 297 N C -0.081 175.391 175.510 -0.064 0.000 1.144 297 N CA 0.446 53.495 53.050 -0.001 0.000 0.837 297 N CB -0.046 38.451 38.487 0.017 0.000 1.069 297 N HN -0.121 nan 8.380 nan 0.000 0.487 298 S N -1.172 114.443 115.700 -0.141 0.000 3.706 298 S HA -0.157 4.317 4.470 0.006 0.000 0.363 298 S C -0.022 174.499 174.600 -0.133 0.000 0.999 298 S CA 1.031 59.090 58.200 -0.235 0.000 1.143 298 S CB -2.065 60.943 63.200 -0.321 0.000 0.902 298 S HN 0.890 nan 8.310 nan 0.000 0.476 299 T N -1.824 112.650 114.554 -0.133 0.000 2.864 299 T HA 0.794 5.147 4.350 0.006 0.000 0.289 299 T C -0.640 173.950 174.700 -0.184 0.000 1.082 299 T CA -0.832 61.245 62.100 -0.038 0.000 1.009 299 T CB 1.243 70.129 68.868 0.030 0.000 1.234 299 T HN 0.090 nan 8.240 nan 0.000 0.526 300 Y N -0.233 120.112 120.300 0.075 0.000 2.534 300 Y HA 0.739 5.293 4.550 0.006 0.000 0.329 300 Y C 0.705 176.656 175.900 0.086 0.000 1.154 300 Y CA -1.110 57.035 58.100 0.074 0.000 1.192 300 Y CB 1.663 40.165 38.460 0.071 0.000 1.275 300 Y HN 0.688 nan 8.280 nan 0.000 0.491 301 R N 1.160 121.824 120.500 0.273 0.000 2.513 301 R HA 0.773 5.117 4.340 0.006 0.000 0.301 301 R C -2.377 174.065 176.300 0.238 0.000 0.968 301 R CA -0.575 55.656 56.100 0.218 0.000 0.872 301 R CB 1.251 31.652 30.300 0.169 0.000 1.177 301 R HN 0.550 nan 8.270 nan 0.000 0.444 302 V N 4.347 124.413 119.914 0.252 0.000 2.656 302 V HA 0.558 4.682 4.120 0.006 0.000 0.307 302 V C -0.788 175.503 176.094 0.328 0.000 1.051 302 V CA -0.924 61.548 62.300 0.286 0.000 0.893 302 V CB 1.684 33.724 31.823 0.362 0.000 0.999 302 V HN 0.564 nan 8.190 nan 0.000 0.426 303 V N 2.774 122.798 119.914 0.183 0.000 2.588 303 V HA 0.803 4.927 4.120 0.006 0.000 0.304 303 V C -0.449 175.541 176.094 -0.173 0.000 1.042 303 V CA 0.060 62.411 62.300 0.085 0.000 0.877 303 V CB 2.126 34.019 31.823 0.117 0.000 0.996 303 V HN 0.981 nan 8.190 nan 0.000 0.425 304 S N 5.080 120.576 115.700 -0.339 0.000 2.449 304 S HA 0.742 5.215 4.470 0.006 0.000 0.310 304 S C -0.856 173.792 174.600 0.080 0.000 1.096 304 S CA -0.510 57.499 58.200 -0.319 0.000 1.095 304 S CB 1.319 64.035 63.200 -0.806 0.000 1.007 304 S HN 0.923 nan 8.310 nan 0.000 0.474 305 V N 6.244 126.128 119.914 -0.050 0.000 2.350 305 V HA 0.464 4.587 4.120 0.006 0.000 0.276 305 V C -0.278 175.599 176.094 -0.361 0.000 1.028 305 V CA -0.778 61.444 62.300 -0.130 0.000 0.860 305 V CB 0.992 32.743 31.823 -0.120 0.000 0.990 305 V HN 0.778 nan 8.190 nan 0.000 0.453 306 L N 5.307 126.143 121.223 -0.645 0.000 2.265 306 L HA 0.527 4.871 4.340 0.006 0.000 0.289 306 L C 0.526 177.103 176.870 -0.490 0.000 1.033 306 L CA 0.626 54.977 54.840 -0.815 0.000 0.814 306 L CB 1.432 42.610 42.059 -1.469 0.000 1.203 306 L HN 0.692 nan 8.230 nan 0.000 0.423 307 T N 4.954 119.299 114.554 -0.349 0.000 2.870 307 T HA 0.446 4.799 4.350 0.006 0.000 0.300 307 T C -0.140 174.411 174.700 -0.248 0.000 0.989 307 T CA -0.078 61.861 62.100 -0.268 0.000 1.139 307 T CB 0.653 69.409 68.868 -0.186 0.000 0.920 307 T HN 0.544 nan 8.240 nan 0.000 0.537 308 V N 2.473 122.228 119.914 -0.266 0.000 2.815 308 V HA 0.650 4.774 4.120 0.006 0.000 0.314 308 V C -0.223 175.788 176.094 -0.138 0.000 1.064 308 V CA -1.360 60.836 62.300 -0.174 0.000 0.952 308 V CB 1.226 32.874 31.823 -0.291 0.000 1.020 308 V HN 0.745 nan 8.190 nan 0.000 0.439 309 L N 3.719 124.944 121.223 0.003 0.000 2.416 309 L HA 0.367 4.710 4.340 0.006 0.000 0.272 309 L C 1.860 178.773 176.870 0.072 0.000 1.161 309 L CA -0.394 54.479 54.840 0.055 0.000 0.845 309 L CB 0.170 42.302 42.059 0.122 0.000 1.119 309 L HN 0.810 nan 8.230 nan 0.000 0.464 310 H N 2.193 121.304 119.070 0.068 0.000 2.319 310 H HA -0.202 4.357 4.556 0.006 0.000 0.297 310 H C 1.736 177.153 175.328 0.148 0.000 1.097 310 H CA 1.946 58.047 56.048 0.087 0.000 1.285 310 H CB 0.110 29.908 29.762 0.060 0.000 1.368 310 H HN 0.682 nan 8.280 nan 0.000 0.495 311 Q N 0.954 120.911 119.800 0.262 0.000 2.135 311 Q HA -0.125 4.219 4.340 0.006 0.000 0.204 311 Q C 1.820 177.924 176.000 0.172 0.000 0.981 311 Q CA 1.450 57.365 55.803 0.188 0.000 0.856 311 Q CB -0.157 28.664 28.738 0.138 0.000 0.902 311 Q HN 0.434 nan 8.270 nan 0.000 0.425 312 D N -0.415 120.100 120.400 0.193 0.000 2.097 312 D HA -0.167 4.477 4.640 0.006 0.000 0.195 312 D C 1.249 177.702 176.300 0.254 0.000 0.989 312 D CA 0.889 55.011 54.000 0.202 0.000 0.827 312 D CB -0.424 40.530 40.800 0.255 0.000 0.966 312 D HN 0.377 nan 8.370 nan 0.000 0.456 313 W N 1.419 122.813 121.300 0.157 0.000 2.355 313 W HA -0.129 4.534 4.660 0.005 0.000 0.309 313 W C 1.759 178.331 176.519 0.089 0.000 1.206 313 W CA 0.810 58.248 57.345 0.155 0.000 1.284 313 W CB -0.471 29.004 29.460 0.026 0.000 1.145 313 W HN -0.012 nan 8.180 nan 0.000 0.502 314 L N 0.828 122.168 121.223 0.195 0.000 2.131 314 L HA -0.230 4.114 4.340 0.006 0.000 0.210 314 L C 1.589 178.464 176.870 0.009 0.000 1.092 314 L CA 1.571 56.456 54.840 0.074 0.000 0.759 314 L CB -1.088 41.049 42.059 0.129 0.000 0.903 314 L HN 0.013 nan 8.230 nan 0.000 0.435 315 N N -0.035 118.684 118.700 0.033 0.000 2.501 315 N HA 0.042 4.785 4.740 0.006 0.000 0.195 315 N C 0.986 176.469 175.510 -0.045 0.000 1.213 315 N CA 0.426 53.482 53.050 0.009 0.000 0.864 315 N CB 0.216 38.722 38.487 0.033 0.000 0.999 315 N HN 0.444 nan 8.380 nan 0.000 0.454 316 G N 1.059 109.783 108.800 -0.126 0.000 2.137 316 G HA2 -0.295 3.668 3.960 0.006 0.000 0.237 316 G HA3 -0.295 3.668 3.960 0.006 0.000 0.237 316 G C 0.047 174.847 174.900 -0.166 0.000 1.002 316 G CA -0.130 44.858 45.100 -0.186 0.000 0.702 316 G HN 0.226 nan 8.290 nan 0.000 0.515 317 K N 0.587 120.907 120.400 -0.133 0.000 2.276 317 K HA 0.481 4.805 4.320 0.006 0.000 0.259 317 K C 0.672 177.130 176.600 -0.238 0.000 1.001 317 K CA 0.228 56.408 56.287 -0.178 0.000 0.927 317 K CB 0.423 32.801 32.500 -0.202 0.000 0.969 317 K HN 0.498 nan 8.250 nan 0.000 0.490 318 E N 1.286 121.326 120.200 -0.267 0.000 2.179 318 E HA 0.214 4.567 4.350 0.006 0.000 0.275 318 E C -1.176 175.244 176.600 -0.299 0.000 0.945 318 E CA -0.560 55.739 56.400 -0.168 0.000 0.792 318 E CB 1.055 30.717 29.700 -0.063 0.000 1.125 318 E HN 0.349 nan 8.360 nan 0.000 0.397 319 Y N 1.755 122.168 120.300 0.189 0.000 2.345 319 Y HA 0.268 4.821 4.550 0.006 0.000 0.331 319 Y C -0.029 176.054 175.900 0.304 0.000 0.959 319 Y CA -0.752 57.532 58.100 0.307 0.000 1.204 319 Y CB 1.440 40.130 38.460 0.384 0.000 1.135 319 Y HN 0.302 nan 8.280 nan 0.000 0.477 320 K N 3.138 123.784 120.400 0.410 0.000 2.235 320 K HA 0.587 4.910 4.320 0.006 0.000 0.266 320 K C -1.362 175.381 176.600 0.237 0.000 0.980 320 K CA -0.515 55.938 56.287 0.278 0.000 0.849 320 K CB 0.992 33.619 32.500 0.212 0.000 1.098 320 K HN 0.738 nan 8.250 nan 0.000 0.445 321 c N 5.034 123.590 118.600 -0.074 0.000 2.281 321 c HA 0.489 5.062 4.570 0.006 0.000 0.325 321 c C -0.813 173.142 174.090 -0.224 0.000 1.282 321 c CA -0.646 55.395 56.329 -0.482 0.000 1.640 321 c CB -0.286 41.842 42.510 -0.636 0.000 2.288 321 c HN 0.954 nan 8.230 nan 0.000 0.507 322 K N 5.200 125.488 120.400 -0.188 0.000 2.339 322 K HA 0.693 5.017 4.320 0.006 0.000 0.264 322 K C -1.327 175.129 176.600 -0.240 0.000 0.986 322 K CA -0.415 55.802 56.287 -0.117 0.000 0.866 322 K CB 1.191 33.719 32.500 0.048 0.000 1.103 322 K HN 0.615 nan 8.250 nan 0.000 0.441 323 V N 3.035 122.777 119.914 -0.287 0.000 2.459 323 V HA 0.427 4.551 4.120 0.006 0.000 0.295 323 V C -0.592 175.335 176.094 -0.279 0.000 1.029 323 V CA -0.685 61.360 62.300 -0.425 0.000 0.874 323 V CB 1.693 33.234 31.823 -0.470 0.000 0.985 323 V HN 0.812 nan 8.190 nan 0.000 0.438 324 S N 3.988 119.530 115.700 -0.263 0.000 2.542 324 S HA 0.746 5.220 4.470 0.006 0.000 0.293 324 S C -0.682 173.828 174.600 -0.150 0.000 1.089 324 S CA -0.851 57.254 58.200 -0.159 0.000 0.961 324 S CB 1.890 65.028 63.200 -0.103 0.000 1.062 324 S HN 0.950 nan 8.310 nan 0.000 0.483 325 N N 0.153 118.789 118.700 -0.106 0.000 2.636 325 N HA 0.288 5.032 4.740 0.006 0.000 0.261 325 N C -0.069 175.406 175.510 -0.058 0.000 1.195 325 N CA -0.594 52.407 53.050 -0.083 0.000 0.902 325 N CB 0.961 39.396 38.487 -0.086 0.000 1.627 325 N HN 0.329 nan 8.380 nan 0.000 0.491 326 K N 1.009 121.381 120.400 -0.046 0.000 2.211 326 K HA 0.043 4.366 4.320 0.006 0.000 0.203 326 K C 1.194 177.776 176.600 -0.030 0.000 1.050 326 K CA 1.364 57.629 56.287 -0.036 0.000 0.945 326 K CB -0.034 32.447 32.500 -0.031 0.000 0.732 326 K HN 0.572 nan 8.250 nan 0.000 0.451 327 A N 0.593 123.396 122.820 -0.029 0.000 2.252 327 A HA 0.042 4.365 4.320 0.006 0.000 0.207 327 A C 0.179 177.748 177.584 -0.024 0.000 1.194 327 A CA 0.306 52.331 52.037 -0.021 0.000 0.809 327 A CB -0.002 18.991 19.000 -0.012 0.000 0.814 327 A HN 0.081 nan 8.150 nan 0.000 0.482 328 L N 0.611 121.814 121.223 -0.034 0.000 2.325 328 L HA 0.432 4.775 4.340 0.006 0.000 0.281 328 L C -1.321 175.526 176.870 -0.038 0.000 1.004 328 L CA -1.723 53.093 54.840 -0.040 0.000 0.823 328 L CB 1.765 43.789 42.059 -0.057 0.000 1.236 328 L HN -0.002 nan 8.230 nan 0.000 0.415 329 P HA 0.032 nan 4.420 nan 0.000 0.222 329 P C -0.211 177.069 177.300 -0.034 0.000 1.147 329 P CA 0.597 63.680 63.100 -0.029 0.000 0.790 329 P CB 0.612 32.296 31.700 -0.026 0.000 0.780 330 A N -0.325 122.470 122.820 -0.042 0.000 2.594 330 A HA 0.650 4.973 4.320 0.006 0.000 0.295 330 A C -3.037 174.509 177.584 -0.062 0.000 1.071 330 A CA -1.625 50.383 52.037 -0.048 0.000 0.685 330 A CB 0.831 19.804 19.000 -0.045 0.000 1.285 330 A HN -0.189 nan 8.150 nan 0.000 0.405 331 P HA 0.405 nan 4.420 nan 0.000 0.269 331 P C -0.794 176.449 177.300 -0.095 0.000 1.209 331 P CA 0.216 63.264 63.100 -0.087 0.000 0.776 331 P CB 0.379 32.034 31.700 -0.076 0.000 0.876 332 I N 2.013 122.510 120.570 -0.121 0.000 2.354 332 I HA 0.231 4.405 4.170 0.006 0.000 0.292 332 I C 0.645 176.681 176.117 -0.135 0.000 0.989 332 I CA -0.341 60.882 61.300 -0.127 0.000 1.188 332 I CB 0.979 38.891 38.000 -0.148 0.000 1.342 332 I HN 0.220 nan 8.210 nan 0.000 0.457 333 E N 6.631 126.763 120.200 -0.113 0.000 2.171 333 E HA 0.499 4.853 4.350 0.006 0.000 0.271 333 E C -1.044 175.499 176.600 -0.095 0.000 0.916 333 E CA -1.097 55.242 56.400 -0.101 0.000 0.774 333 E CB 1.968 31.616 29.700 -0.087 0.000 1.128 333 E HN 0.237 nan 8.360 nan 0.000 0.403 334 K N 1.650 121.998 120.400 -0.086 0.000 2.371 334 K HA 0.543 4.866 4.320 0.006 0.000 0.251 334 K C -0.728 175.876 176.600 0.006 0.000 0.934 334 K CA -0.698 55.555 56.287 -0.055 0.000 0.798 334 K CB 2.295 34.746 32.500 -0.082 0.000 1.204 334 K HN 0.418 nan 8.250 nan 0.000 0.427 335 T N 1.513 116.089 114.554 0.036 0.000 2.908 335 T HA 0.682 5.036 4.350 0.006 0.000 0.290 335 T C -0.833 173.942 174.700 0.126 0.000 1.034 335 T CA -0.589 61.568 62.100 0.096 0.000 1.010 335 T CB 1.389 70.289 68.868 0.054 0.000 1.068 335 T HN 0.469 nan 8.240 nan 0.000 0.481 336 I N 2.265 122.961 120.570 0.209 0.000 2.692 336 I HA 0.634 4.808 4.170 0.006 0.000 0.293 336 I C -0.782 175.488 176.117 0.255 0.000 1.200 336 I CA 0.127 61.574 61.300 0.246 0.000 1.036 336 I CB 1.920 40.112 38.000 0.320 0.000 1.258 336 I HN 0.854 nan 8.210 nan 0.000 0.421 337 S N 5.027 120.775 115.700 0.080 0.000 2.752 337 S HA 0.578 5.051 4.470 0.006 0.000 0.284 337 S C -0.897 173.408 174.600 -0.491 0.000 1.189 337 S CA -1.013 57.017 58.200 -0.284 0.000 0.835 337 S CB 1.235 64.320 63.200 -0.192 0.000 1.192 337 S HN 0.720 nan 8.310 nan 0.000 0.506 338 K N 0.492 120.354 120.400 -0.897 0.000 2.319 338 K HA 0.534 4.857 4.320 0.006 0.000 0.265 338 K C 0.482 176.975 176.600 -0.178 0.000 1.000 338 K CA -0.058 55.929 56.287 -0.499 0.000 0.943 338 K CB 0.386 32.504 32.500 -0.638 0.000 0.950 338 K HN 0.865 nan 8.250 nan 0.000 0.485 339 A N 3.795 126.583 122.820 -0.054 0.000 2.555 339 A HA 0.024 4.347 4.320 0.006 0.000 0.233 339 A C -0.365 177.282 177.584 0.106 0.000 1.060 339 A CA 0.171 52.227 52.037 0.031 0.000 0.759 339 A CB 0.119 19.127 19.000 0.012 0.000 0.995 339 A HN 0.628 nan 8.150 nan 0.000 0.506 340 K N 0.864 121.357 120.400 0.154 0.000 2.237 340 K HA 0.606 4.930 4.320 0.006 0.000 0.270 340 K C 0.478 177.237 176.600 0.264 0.000 1.015 340 K CA 0.751 57.135 56.287 0.161 0.000 0.949 340 K CB 0.551 33.106 32.500 0.092 0.000 0.976 340 K HN 1.755 nan 8.250 nan 0.000 0.472 341 G N 0.996 109.889 108.800 0.154 0.000 2.357 341 G HA2 -0.080 3.883 3.960 0.006 0.000 0.643 341 G HA3 -0.080 3.883 3.960 0.006 0.000 0.643 341 G C -1.578 173.372 174.900 0.083 0.000 1.358 341 G CA -0.951 44.163 45.100 0.023 0.000 0.986 341 G HN 0.290 nan 8.290 nan 0.000 0.620 342 Q N 0.457 120.241 119.800 -0.027 0.000 2.279 342 Q HA 0.459 4.803 4.340 0.006 0.000 0.256 342 Q C -2.096 174.006 176.000 0.170 0.000 0.937 342 Q CA -1.522 54.317 55.803 0.059 0.000 0.933 342 Q CB 1.159 29.908 28.738 0.019 0.000 1.189 342 Q HN 0.378 nan 8.270 nan 0.000 0.417 343 P HA 0.176 nan 4.420 nan 0.000 0.269 343 P C -0.639 176.835 177.300 0.290 0.000 1.209 343 P CA 0.019 63.325 63.100 0.344 0.000 0.776 343 P CB 0.745 32.606 31.700 0.268 0.000 0.876 344 R N 0.776 121.493 120.500 0.362 0.000 2.744 344 R HA 0.338 4.681 4.340 0.006 0.000 0.279 344 R C -0.299 176.121 176.300 0.201 0.000 0.977 344 R CA -0.886 55.357 56.100 0.238 0.000 0.906 344 R CB 1.992 32.407 30.300 0.192 0.000 1.197 344 R HN 0.472 nan 8.270 nan 0.000 0.463 345 E N 3.976 124.255 120.200 0.132 0.000 2.290 345 E HA 0.171 4.524 4.350 0.006 0.000 0.277 345 E C -2.040 174.564 176.600 0.007 0.000 1.035 345 E CA -1.960 54.487 56.400 0.079 0.000 0.873 345 E CB 0.822 30.570 29.700 0.079 0.000 1.029 345 E HN 0.189 nan 8.360 nan 0.000 0.419 346 P HA 0.003 nan 4.420 nan 0.000 0.271 346 P C -1.251 175.987 177.300 -0.103 0.000 1.218 346 P CA 0.178 63.235 63.100 -0.070 0.000 0.780 346 P CB 0.534 32.084 31.700 -0.251 0.000 0.901 347 Q N 0.508 120.236 119.800 -0.120 0.000 2.293 347 Q HA 0.519 4.863 4.340 0.006 0.000 0.261 347 Q C -0.914 174.772 176.000 -0.524 0.000 0.960 347 Q CA -0.944 54.656 55.803 -0.339 0.000 0.882 347 Q CB 1.761 30.337 28.738 -0.269 0.000 1.275 347 Q HN 0.170 nan 8.270 nan 0.000 0.445 348 V N 3.484 122.999 119.914 -0.665 0.000 2.378 348 V HA 0.382 4.505 4.120 0.006 0.000 0.288 348 V C -1.309 174.450 176.094 -0.558 0.000 1.016 348 V CA -0.791 61.216 62.300 -0.488 0.000 0.840 348 V CB 0.261 31.894 31.823 -0.317 0.000 0.994 348 V HN 0.619 nan 8.190 nan 0.000 0.431 349 Y N 1.973 122.254 120.300 -0.032 0.000 2.376 349 Y HA 0.611 5.165 4.550 0.006 0.000 0.340 349 Y C 0.722 176.640 175.900 0.030 0.000 0.965 349 Y CA -1.127 56.974 58.100 0.003 0.000 1.078 349 Y CB 2.159 40.628 38.460 0.015 0.000 1.193 349 Y HN 0.681 nan 8.280 nan 0.000 0.452 350 T N 2.325 117.008 114.554 0.215 0.000 2.837 350 T HA 0.813 5.166 4.350 0.006 0.000 0.285 350 T C -0.664 174.163 174.700 0.213 0.000 0.984 350 T CA -0.779 61.446 62.100 0.208 0.000 1.049 350 T CB 0.589 69.580 68.868 0.205 0.000 0.947 350 T HN 0.486 nan 8.240 nan 0.000 0.472 351 L N 3.913 125.259 121.223 0.205 0.000 2.356 351 L HA 0.554 4.898 4.340 0.006 0.000 0.277 351 L C -2.307 174.602 176.870 0.066 0.000 0.996 351 L CA -2.585 52.338 54.840 0.139 0.000 0.822 351 L CB 2.028 44.166 42.059 0.130 0.000 1.256 351 L HN 0.442 nan 8.230 nan 0.000 0.413 352 P HA 0.278 nan 4.420 nan 0.000 0.275 352 P C -2.649 174.536 177.300 -0.191 0.000 1.266 352 P CA -1.571 61.473 63.100 -0.093 0.000 0.793 352 P CB -0.366 31.414 31.700 0.134 0.000 1.074 353 P HA 0.016 nan 4.420 nan 0.000 0.265 353 P C 0.318 177.530 177.300 -0.147 0.000 1.193 353 P CA 0.349 63.254 63.100 -0.324 0.000 0.765 353 P CB 0.066 31.462 31.700 -0.507 0.000 0.823 354 S N 2.976 118.611 115.700 -0.107 0.000 2.558 354 S HA -0.039 4.434 4.470 0.006 0.000 0.293 354 S C 1.541 176.119 174.600 -0.037 0.000 1.292 354 S CA -0.136 58.030 58.200 -0.056 0.000 1.063 354 S CB 0.195 63.363 63.200 -0.053 0.000 0.831 354 S HN 0.242 nan 8.310 nan 0.000 0.499 355 R N 2.693 123.189 120.500 -0.007 0.000 2.159 355 R HA -0.137 4.206 4.340 0.006 0.000 0.252 355 R C 1.575 177.873 176.300 -0.003 0.000 1.144 355 R CA 2.572 58.677 56.100 0.008 0.000 0.961 355 R CB -0.550 29.757 30.300 0.013 0.000 0.877 355 R HN 0.719 nan 8.270 nan 0.000 0.444 356 D N -0.388 120.004 120.400 -0.014 0.000 2.310 356 D HA -0.129 4.514 4.640 0.006 0.000 0.212 356 D C 1.211 177.496 176.300 -0.026 0.000 0.965 356 D CA 0.684 54.674 54.000 -0.016 0.000 0.879 356 D CB -0.053 40.736 40.800 -0.019 0.000 0.921 356 D HN 0.449 nan 8.370 nan 0.000 0.510 357 E N 0.048 120.223 120.200 -0.042 0.000 2.481 357 E HA 0.017 4.371 4.350 0.006 0.000 0.195 357 E C 1.809 178.380 176.600 -0.048 0.000 1.047 357 E CA -0.079 56.285 56.400 -0.059 0.000 0.867 357 E CB 0.172 29.812 29.700 -0.100 0.000 0.858 357 E HN 0.250 nan 8.360 nan 0.000 0.513 358 L N 0.151 121.360 121.223 -0.022 0.000 2.418 358 L HA -0.048 4.296 4.340 0.006 0.000 0.218 358 L C 2.593 179.471 176.870 0.013 0.000 1.125 358 L CA 1.125 55.969 54.840 0.007 0.000 0.835 358 L CB -0.253 41.829 42.059 0.039 0.000 0.953 358 L HN 0.192 nan 8.230 nan 0.000 0.454 359 T N -2.856 111.699 114.554 0.002 0.000 3.007 359 T HA -0.093 4.260 4.350 0.006 0.000 0.270 359 T C 1.020 175.718 174.700 -0.003 0.000 1.107 359 T CA 0.563 62.664 62.100 0.002 0.000 1.118 359 T CB 0.039 68.905 68.868 -0.003 0.000 0.889 359 T HN -0.036 nan 8.240 nan 0.000 0.506 360 K N 1.063 121.455 120.400 -0.013 0.000 2.109 360 K HA 0.464 4.788 4.320 0.006 0.000 0.243 360 K C 0.879 177.472 176.600 -0.013 0.000 1.006 360 K CA -0.383 55.893 56.287 -0.019 0.000 0.917 360 K CB 0.587 33.066 32.500 -0.035 0.000 1.081 360 K HN 0.141 nan 8.250 nan 0.000 0.468 361 N N -0.147 118.544 118.700 -0.014 0.000 2.373 361 N HA 0.004 4.748 4.740 0.006 0.000 0.181 361 N C -0.618 174.885 175.510 -0.013 0.000 1.082 361 N CA 0.213 53.260 53.050 -0.005 0.000 0.885 361 N CB 0.463 38.949 38.487 -0.002 0.000 0.977 361 N HN 0.325 nan 8.380 nan 0.000 0.462 362 Q N 0.880 120.658 119.800 -0.036 0.000 2.397 362 Q HA 0.499 4.842 4.340 0.006 0.000 0.275 362 Q C -1.042 174.897 176.000 -0.101 0.000 1.090 362 Q CA -0.834 54.931 55.803 -0.064 0.000 0.809 362 Q CB 3.106 31.805 28.738 -0.066 0.000 1.362 362 Q HN -0.057 nan 8.270 nan 0.000 0.431 363 V N -1.872 117.946 119.914 -0.160 0.000 3.074 363 V HA 0.733 4.856 4.120 0.006 0.000 0.314 363 V C -0.490 175.417 176.094 -0.312 0.000 1.117 363 V CA -0.793 61.361 62.300 -0.242 0.000 1.014 363 V CB 2.150 33.770 31.823 -0.340 0.000 1.057 363 V HN 0.683 nan 8.190 nan 0.000 0.438 364 S N 3.021 118.529 115.700 -0.321 0.000 2.433 364 S HA 0.723 5.197 4.470 0.006 0.000 0.310 364 S C -0.470 173.889 174.600 -0.401 0.000 1.097 364 S CA -0.500 57.513 58.200 -0.311 0.000 1.103 364 S CB 0.673 63.752 63.200 -0.202 0.000 0.992 364 S HN 0.644 nan 8.310 nan 0.000 0.469 365 L N 3.215 124.151 121.223 -0.479 0.000 2.296 365 L HA 0.512 4.856 4.340 0.006 0.000 0.286 365 L C 0.068 176.823 176.870 -0.191 0.000 1.023 365 L CA -0.506 54.072 54.840 -0.435 0.000 0.812 365 L CB 1.542 43.246 42.059 -0.591 0.000 1.223 365 L HN 0.475 nan 8.230 nan 0.000 0.421 366 T N 1.317 115.920 114.554 0.082 0.000 2.823 366 T HA 0.272 4.625 4.350 0.006 0.000 0.279 366 T C -0.740 174.237 174.700 0.462 0.000 0.998 366 T CA -0.333 61.941 62.100 0.291 0.000 0.994 366 T CB 1.666 70.653 68.868 0.200 0.000 0.960 366 T HN 0.612 nan 8.240 nan 0.000 0.448 367 c N 5.339 124.243 118.600 0.506 0.000 2.301 367 c HA 0.696 5.269 4.570 0.006 0.000 0.323 367 c C -0.415 173.781 174.090 0.176 0.000 1.265 367 c CA -0.962 55.501 56.329 0.223 0.000 1.503 367 c CB -1.088 41.361 42.510 -0.102 0.000 2.195 367 c HN 0.825 nan 8.230 nan 0.000 0.477 368 L N 7.899 129.189 121.223 0.112 0.000 2.265 368 L HA 0.698 5.041 4.340 0.006 0.000 0.288 368 L C -0.602 176.224 176.870 -0.073 0.000 1.058 368 L CA 0.335 55.109 54.840 -0.111 0.000 0.809 368 L CB 1.242 43.301 42.059 -0.001 0.000 1.179 368 L HN 0.512 nan 8.230 nan 0.000 0.429 369 V N 6.118 125.990 119.914 -0.069 0.000 2.407 369 V HA 0.558 4.681 4.120 0.006 0.000 0.291 369 V C -0.311 175.927 176.094 0.240 0.000 1.018 369 V CA -0.702 61.597 62.300 -0.002 0.000 0.842 369 V CB 1.271 33.033 31.823 -0.101 0.000 0.996 369 V HN 0.866 nan 8.190 nan 0.000 0.426 370 K N 2.289 122.816 120.400 0.211 0.000 2.443 370 K HA 0.866 5.189 4.320 0.006 0.000 0.251 370 K C 0.571 177.294 176.600 0.206 0.000 0.972 370 K CA -0.390 56.036 56.287 0.233 0.000 0.833 370 K CB 2.161 34.726 32.500 0.108 0.000 1.317 370 K HN 0.942 nan 8.250 nan 0.000 0.441 371 G N 0.678 109.538 108.800 0.100 0.000 2.136 371 G HA2 -0.257 3.707 3.960 0.006 0.000 0.242 371 G HA3 -0.257 3.707 3.960 0.006 0.000 0.242 371 G C -0.342 174.628 174.900 0.117 0.000 0.989 371 G CA 0.567 45.710 45.100 0.071 0.000 0.682 371 G HN 0.671 nan 8.290 nan 0.000 0.522 372 F N -1.190 118.789 119.950 0.049 0.000 2.440 372 F HA 0.883 5.413 4.527 0.005 0.000 0.328 372 F C -0.287 175.660 175.800 0.244 0.000 1.070 372 F CA -2.467 55.517 58.000 -0.026 0.000 1.011 372 F CB 1.253 40.038 39.000 -0.358 0.000 1.226 372 F HN 0.138 nan 8.300 nan 0.000 0.491 373 Y N 2.445 122.967 120.300 0.371 0.000 2.480 373 Y HA 0.438 4.992 4.550 0.005 0.000 0.329 373 Y C -2.839 173.369 175.900 0.513 0.000 1.127 373 Y CA -2.192 56.173 58.100 0.442 0.000 1.037 373 Y CB 2.311 40.928 38.460 0.260 0.000 1.320 373 Y HN 0.502 nan 8.280 nan 0.000 0.446 374 P HA 0.131 nan 4.420 nan 0.000 0.297 374 P C 0.286 177.584 177.300 -0.003 0.000 1.303 374 P CA 0.163 62.947 63.100 -0.526 0.000 0.753 374 P CB 0.759 32.186 31.700 -0.454 0.000 1.281 375 S N -2.835 112.627 115.700 -0.398 0.000 2.561 375 S HA -0.008 4.465 4.470 0.006 0.000 0.225 375 S C 0.355 174.928 174.600 -0.045 0.000 0.977 375 S CA 0.171 58.109 58.200 -0.437 0.000 0.926 375 S CB -0.955 61.451 63.200 -1.323 0.000 0.769 375 S HN 0.274 nan 8.310 nan 0.000 0.533 376 D N 1.885 122.264 120.400 -0.036 0.000 2.346 376 D HA 0.460 5.104 4.640 0.006 0.000 0.260 376 D C -0.466 175.836 176.300 0.003 0.000 1.252 376 D CA 0.362 54.349 54.000 -0.022 0.000 0.895 376 D CB 0.771 41.562 40.800 -0.014 0.000 1.097 376 D HN 0.423 nan 8.370 nan 0.000 0.489 377 I N 0.490 121.043 120.570 -0.028 0.000 2.841 377 I HA 0.518 4.692 4.170 0.006 0.000 0.298 377 I C -1.733 174.331 176.117 -0.088 0.000 1.304 377 I CA -0.714 60.534 61.300 -0.087 0.000 1.019 377 I CB 1.837 39.666 38.000 -0.285 0.000 1.282 377 I HN 0.331 nan 8.210 nan 0.000 0.432 378 A N 6.327 129.089 122.820 -0.097 0.000 2.343 378 A HA 0.814 5.137 4.320 0.006 0.000 0.308 378 A C -1.675 175.856 177.584 -0.088 0.000 1.092 378 A CA -0.464 51.537 52.037 -0.060 0.000 0.751 378 A CB 1.601 20.583 19.000 -0.029 0.000 1.203 378 A HN 0.393 nan 8.150 nan 0.000 0.452 379 V N 2.865 122.749 119.914 -0.051 0.000 2.540 379 V HA 0.673 4.796 4.120 0.006 0.000 0.302 379 V C -0.300 175.778 176.094 -0.027 0.000 1.035 379 V CA -0.458 61.781 62.300 -0.101 0.000 0.873 379 V CB 1.435 33.194 31.823 -0.108 0.000 0.992 379 V HN 1.087 nan 8.190 nan 0.000 0.428 380 E N 2.626 122.712 120.200 -0.189 0.000 2.449 380 E HA 0.631 4.984 4.350 0.006 0.000 0.278 380 E C -2.117 174.198 176.600 -0.474 0.000 0.992 380 E CA -1.093 55.175 56.400 -0.221 0.000 0.807 380 E CB 2.093 31.840 29.700 0.079 0.000 1.350 380 E HN 0.432 nan 8.360 nan 0.000 0.462 381 W N 0.611 121.583 121.300 -0.547 0.000 2.844 381 W HA 0.418 5.080 4.660 0.004 0.000 0.340 381 W C -0.471 175.987 176.519 -0.102 0.000 1.093 381 W CA -0.210 56.945 57.345 -0.316 0.000 1.212 381 W CB 2.051 31.280 29.460 -0.386 0.000 1.422 381 W HN 0.710 nan 8.180 nan 0.000 0.515 382 E N 0.259 120.644 120.200 0.308 0.000 2.449 382 E HA 0.807 5.160 4.350 0.006 0.000 0.278 382 E C -1.479 175.257 176.600 0.228 0.000 0.992 382 E CA -1.193 55.345 56.400 0.231 0.000 0.807 382 E CB 2.198 31.978 29.700 0.134 0.000 1.350 382 E HN 0.100 nan 8.360 nan 0.000 0.462 383 S N 0.338 116.102 115.700 0.105 0.000 2.536 383 S HA 0.332 4.805 4.470 0.006 0.000 0.271 383 S C -0.585 173.981 174.600 -0.057 0.000 1.134 383 S CA -0.475 57.683 58.200 -0.070 0.000 0.897 383 S CB 0.634 63.655 63.200 -0.298 0.000 1.094 383 S HN 0.742 nan 8.310 nan 0.000 0.473 384 N N 2.154 120.806 118.700 -0.080 0.000 2.721 384 N HA -0.217 4.527 4.740 0.006 0.000 0.249 384 N C 0.801 176.304 175.510 -0.012 0.000 1.072 384 N CA 1.181 54.203 53.050 -0.048 0.000 0.710 384 N CB -1.223 37.231 38.487 -0.054 0.000 0.993 384 N HN 1.498 nan 8.380 nan 0.000 0.547 385 G N -0.987 107.816 108.800 0.005 0.000 2.184 385 G HA2 -0.317 3.646 3.960 0.006 0.000 0.264 385 G HA3 -0.317 3.646 3.960 0.006 0.000 0.264 385 G C -0.166 174.752 174.900 0.029 0.000 0.975 385 G CA 0.819 45.929 45.100 0.017 0.000 0.642 385 G HN 0.488 nan 8.290 nan 0.000 0.536 386 Q N 0.185 120.008 119.800 0.039 0.000 2.353 386 Q HA 0.533 4.876 4.340 0.006 0.000 0.268 386 Q C -2.795 173.260 176.000 0.092 0.000 1.045 386 Q CA -2.137 53.700 55.803 0.056 0.000 0.811 386 Q CB 2.637 31.403 28.738 0.047 0.000 1.305 386 Q HN 0.245 nan 8.270 nan 0.000 0.447 387 P HA 0.148 nan 4.420 nan 0.000 0.277 387 P C -0.269 177.144 177.300 0.188 0.000 1.240 387 P CA -0.303 62.893 63.100 0.160 0.000 0.798 387 P CB 0.928 32.729 31.700 0.168 0.000 0.979 388 E N 1.483 121.835 120.200 0.254 0.000 2.319 388 E HA 0.150 4.503 4.350 0.006 0.000 0.268 388 E C 0.479 177.265 176.600 0.310 0.000 1.050 388 E CA -0.288 56.272 56.400 0.266 0.000 0.878 388 E CB 0.536 30.404 29.700 0.280 0.000 1.066 388 E HN 0.306 nan 8.360 nan 0.000 0.406 389 N N 0.942 119.766 118.700 0.207 0.000 2.336 389 N HA -0.027 4.716 4.740 0.006 0.000 0.189 389 N C -0.080 175.477 175.510 0.079 0.000 1.113 389 N CA 0.318 53.450 53.050 0.137 0.000 0.858 389 N CB 0.215 38.749 38.487 0.077 0.000 0.970 389 N HN 0.423 nan 8.380 nan 0.000 0.471 390 N N 0.083 118.855 118.700 0.120 0.000 2.687 390 N HA 0.055 4.798 4.740 0.006 0.000 0.275 390 N C -1.541 173.996 175.510 0.045 0.000 1.789 390 N CA -0.356 52.706 53.050 0.020 0.000 0.806 390 N CB 0.288 38.772 38.487 -0.006 0.000 1.256 390 N HN 0.056 nan 8.380 nan 0.000 0.500 391 Y N -1.059 119.208 120.300 -0.055 0.000 2.605 391 Y HA 0.706 5.260 4.550 0.006 0.000 0.343 391 Y C -1.396 174.518 175.900 0.025 0.000 1.036 391 Y CA -0.986 57.076 58.100 -0.064 0.000 1.065 391 Y CB 1.242 39.658 38.460 -0.073 0.000 1.288 391 Y HN -0.231 nan 8.280 nan 0.000 0.481 392 K N 1.190 121.693 120.400 0.173 0.000 2.498 392 K HA 0.528 4.851 4.320 0.006 0.000 0.254 392 K C -1.633 175.113 176.600 0.243 0.000 0.933 392 K CA -0.796 55.550 56.287 0.097 0.000 0.806 392 K CB 2.340 34.860 32.500 0.033 0.000 1.301 392 K HN 0.912 nan 8.250 nan 0.000 0.432 393 T N 1.262 115.938 114.554 0.203 0.000 2.812 393 T HA 0.274 4.627 4.350 0.006 0.000 0.282 393 T C -0.039 174.750 174.700 0.149 0.000 0.990 393 T CA -0.632 61.603 62.100 0.225 0.000 0.960 393 T CB 1.364 70.384 68.868 0.253 0.000 0.948 393 T HN 0.666 nan 8.240 nan 0.000 0.438 394 T N 2.313 116.968 114.554 0.169 0.000 2.900 394 T HA 0.373 4.726 4.350 0.006 0.000 0.307 394 T C -2.416 172.338 174.700 0.090 0.000 1.065 394 T CA -1.347 60.828 62.100 0.125 0.000 1.105 394 T CB -0.094 68.869 68.868 0.159 0.000 0.979 394 T HN 0.178 nan 8.240 nan 0.000 0.544 395 P HA 0.266 nan 4.420 nan 0.000 0.271 395 P C -2.489 174.820 177.300 0.016 0.000 1.233 395 P CA -1.251 61.866 63.100 0.030 0.000 0.789 395 P CB -0.743 30.965 31.700 0.014 0.000 0.951 396 P HA 0.072 nan 4.420 nan 0.000 0.269 396 P C -0.854 176.425 177.300 -0.036 0.000 1.209 396 P CA 0.392 63.502 63.100 0.018 0.000 0.776 396 P CB 0.369 32.044 31.700 -0.042 0.000 0.876 397 V N 3.790 123.570 119.914 -0.223 0.000 2.656 397 V HA 0.214 4.337 4.120 0.006 0.000 0.307 397 V C -0.019 175.977 176.094 -0.164 0.000 1.051 397 V CA -0.972 61.143 62.300 -0.308 0.000 0.893 397 V CB 1.929 33.287 31.823 -0.774 0.000 0.999 397 V HN 0.373 nan 8.190 nan 0.000 0.426 398 L N 4.234 125.420 121.223 -0.061 0.000 2.477 398 L HA 0.292 4.635 4.340 0.006 0.000 0.272 398 L C 0.127 176.962 176.870 -0.059 0.000 1.157 398 L CA 0.880 55.547 54.840 -0.287 0.000 0.889 398 L CB 0.159 42.099 42.059 -0.199 0.000 1.158 398 L HN 0.670 nan 8.230 nan 0.000 0.473 399 D N 1.645 122.004 120.400 -0.067 0.000 2.340 399 D HA 0.203 4.847 4.640 0.006 0.000 0.251 399 D C 1.007 177.290 176.300 -0.028 0.000 1.080 399 D CA 0.080 54.131 54.000 0.085 0.000 0.971 399 D CB 1.843 42.717 40.800 0.122 0.000 1.137 399 D HN 0.666 nan 8.370 nan 0.000 0.475 400 S N 0.554 116.248 115.700 -0.009 0.000 2.420 400 S HA -0.235 4.239 4.470 0.006 0.000 0.237 400 S C 0.971 175.542 174.600 -0.050 0.000 1.023 400 S CA 1.295 59.477 58.200 -0.029 0.000 0.991 400 S CB -0.246 62.941 63.200 -0.022 0.000 0.792 400 S HN 0.634 nan 8.310 nan 0.000 0.488 401 D N 0.261 120.625 120.400 -0.060 0.000 2.328 401 D HA 0.281 4.925 4.640 0.006 0.000 0.221 401 D C 1.274 177.514 176.300 -0.100 0.000 1.072 401 D CA 0.505 54.465 54.000 -0.066 0.000 0.850 401 D CB -0.633 40.136 40.800 -0.052 0.000 0.922 401 D HN 0.435 nan 8.370 nan 0.000 0.516 402 G N 0.195 108.913 108.800 -0.136 0.000 2.179 402 G HA2 -0.293 3.670 3.960 0.006 0.000 0.260 402 G HA3 -0.293 3.670 3.960 0.006 0.000 0.260 402 G C 0.451 175.197 174.900 -0.256 0.000 0.977 402 G CA 0.525 45.507 45.100 -0.196 0.000 0.641 402 G HN 0.826 nan 8.290 nan 0.000 0.533 403 S N -0.611 114.966 115.700 -0.205 0.000 2.681 403 S HA 0.820 5.293 4.470 0.006 0.000 0.270 403 S C -0.068 174.267 174.600 -0.441 0.000 1.209 403 S CA -0.665 57.435 58.200 -0.167 0.000 0.988 403 S CB 1.452 64.623 63.200 -0.048 0.000 1.006 403 S HN 0.410 nan 8.310 nan 0.000 0.558 404 F N 0.678 120.411 119.950 -0.362 0.000 2.483 404 F HA 0.721 5.251 4.527 0.005 0.000 0.329 404 F C -0.053 175.310 175.800 -0.727 0.000 1.064 404 F CA -0.987 56.647 58.000 -0.611 0.000 0.986 404 F CB 1.652 40.088 39.000 -0.939 0.000 1.218 404 F HN 0.740 nan 8.300 nan 0.000 0.484 405 F N 1.473 121.275 119.950 -0.247 0.000 2.613 405 F HA 0.901 5.432 4.527 0.007 0.000 0.314 405 F C -1.946 173.952 175.800 0.163 0.000 1.075 405 F CA -1.545 56.442 58.000 -0.022 0.000 0.945 405 F CB 1.429 40.409 39.000 -0.034 0.000 1.310 405 F HN 0.356 nan 8.300 nan 0.000 0.467 406 L N 0.023 121.424 121.223 0.296 0.000 2.568 406 L HA 0.732 5.075 4.340 0.006 0.000 0.257 406 L C -2.294 174.653 176.870 0.130 0.000 1.024 406 L CA -1.585 53.363 54.840 0.181 0.000 0.854 406 L CB 1.519 43.704 42.059 0.210 0.000 1.460 406 L HN 0.738 nan 8.230 nan 0.000 0.409 407 Y N -0.594 119.849 120.300 0.238 0.000 2.425 407 Y HA 0.766 5.319 4.550 0.005 0.000 0.344 407 Y C 0.096 176.121 175.900 0.208 0.000 0.969 407 Y CA -0.477 57.758 58.100 0.224 0.000 1.052 407 Y CB 2.557 41.147 38.460 0.216 0.000 1.215 407 Y HN 0.783 nan 8.280 nan 0.000 0.451 408 S N 2.945 118.891 115.700 0.408 0.000 2.473 408 S HA 0.458 4.931 4.470 0.006 0.000 0.307 408 S C -1.086 173.829 174.600 0.524 0.000 1.094 408 S CA -0.827 57.650 58.200 0.462 0.000 1.070 408 S CB 0.580 64.057 63.200 0.461 0.000 1.019 408 S HN 0.613 nan 8.310 nan 0.000 0.480 409 K N 4.231 124.839 120.400 0.347 0.000 2.339 409 K HA 0.505 4.828 4.320 0.006 0.000 0.264 409 K C -1.384 175.151 176.600 -0.107 0.000 0.986 409 K CA -0.740 55.612 56.287 0.108 0.000 0.866 409 K CB 0.899 33.426 32.500 0.044 0.000 1.103 409 K HN 0.508 nan 8.250 nan 0.000 0.441 410 L N 3.520 124.405 121.223 -0.562 0.000 2.307 410 L HA 0.438 4.782 4.340 0.006 0.000 0.284 410 L C -0.910 175.647 176.870 -0.523 0.000 1.023 410 L CA 0.246 54.621 54.840 -0.776 0.000 0.810 410 L CB 1.933 42.981 42.059 -1.684 0.000 1.231 410 L HN 0.553 nan 8.230 nan 0.000 0.423 411 T N 5.210 119.567 114.554 -0.329 0.000 2.771 411 T HA 0.673 5.026 4.350 0.006 0.000 0.281 411 T C -0.617 173.938 174.700 -0.241 0.000 0.982 411 T CA -0.277 61.668 62.100 -0.258 0.000 0.978 411 T CB 1.162 69.940 68.868 -0.151 0.000 0.930 411 T HN 0.619 nan 8.240 nan 0.000 0.447 412 V N 0.362 120.121 119.914 -0.258 0.000 3.102 412 V HA 0.695 4.819 4.120 0.006 0.000 0.312 412 V C -0.939 175.108 176.094 -0.079 0.000 1.135 412 V CA -1.315 60.886 62.300 -0.165 0.000 1.022 412 V CB 2.042 33.694 31.823 -0.285 0.000 1.056 412 V HN 0.571 nan 8.190 nan 0.000 0.436 413 D N 1.863 122.265 120.400 0.004 0.000 2.424 413 D HA 0.171 4.815 4.640 0.006 0.000 0.244 413 D C 0.921 177.262 176.300 0.069 0.000 1.134 413 D CA 0.302 54.319 54.000 0.029 0.000 0.881 413 D CB 1.629 42.459 40.800 0.049 0.000 1.191 413 D HN 0.855 nan 8.370 nan 0.000 0.445 414 K N 1.379 121.816 120.400 0.061 0.000 2.103 414 K HA -0.195 4.129 4.320 0.006 0.000 0.207 414 K C 1.712 178.418 176.600 0.176 0.000 1.048 414 K CA 1.440 57.800 56.287 0.123 0.000 0.930 414 K CB 0.039 32.588 32.500 0.082 0.000 0.716 414 K HN 0.414 nan 8.250 nan 0.000 0.444 415 S N 0.654 116.426 115.700 0.119 0.000 2.387 415 S HA -0.203 4.271 4.470 0.006 0.000 0.230 415 S C 1.922 176.602 174.600 0.133 0.000 1.035 415 S CA 1.139 59.401 58.200 0.104 0.000 1.014 415 S CB -0.407 62.835 63.200 0.071 0.000 0.836 415 S HN 0.408 nan 8.310 nan 0.000 0.466 416 R N -0.281 120.328 120.500 0.182 0.000 2.073 416 R HA 0.021 4.364 4.340 0.006 0.000 0.229 416 R C 2.250 178.757 176.300 0.345 0.000 1.120 416 R CA 1.327 57.576 56.100 0.249 0.000 0.967 416 R CB -0.502 30.005 30.300 0.345 0.000 0.862 416 R HN 0.662 nan 8.270 nan 0.000 0.436 417 W N 2.273 123.670 121.300 0.161 0.000 2.335 417 W HA -0.241 4.422 4.660 0.005 0.000 0.311 417 W C 1.330 177.915 176.519 0.109 0.000 1.213 417 W CA 1.565 58.997 57.345 0.146 0.000 1.274 417 W CB -0.012 29.457 29.460 0.014 0.000 1.148 417 W HN 0.209 nan 8.180 nan 0.000 0.498 418 Q N -0.074 119.755 119.800 0.049 0.000 2.311 418 Q HA -0.173 4.170 4.340 0.006 0.000 0.203 418 Q C 2.165 178.116 176.000 -0.082 0.000 0.954 418 Q CA 0.980 56.744 55.803 -0.065 0.000 0.885 418 Q CB -0.276 28.496 28.738 0.058 0.000 0.963 418 Q HN 0.470 nan 8.270 nan 0.000 0.471 419 Q N -0.524 119.259 119.800 -0.027 0.000 2.364 419 Q HA -0.051 4.293 4.340 0.006 0.000 0.207 419 Q C 0.776 176.728 176.000 -0.081 0.000 0.970 419 Q CA 0.778 56.562 55.803 -0.032 0.000 0.888 419 Q CB 0.278 29.020 28.738 0.006 0.000 0.951 419 Q HN 0.552 nan 8.270 nan 0.000 0.469 420 G N 0.940 109.651 108.800 -0.149 0.000 2.131 420 G HA2 -0.191 3.773 3.960 0.006 0.000 0.201 420 G HA3 -0.191 3.773 3.960 0.006 0.000 0.201 420 G C -0.498 174.314 174.900 -0.146 0.000 1.000 420 G CA -0.238 44.741 45.100 -0.202 0.000 0.680 420 G HN 0.235 nan 8.290 nan 0.000 0.514 421 N N -0.303 118.344 118.700 -0.089 0.000 2.530 421 N HA 0.440 5.183 4.740 0.006 0.000 0.273 421 N C 0.400 175.805 175.510 -0.175 0.000 1.173 421 N CA 0.330 53.288 53.050 -0.153 0.000 0.967 421 N CB 1.936 40.303 38.487 -0.199 0.000 1.109 421 N HN 0.710 nan 8.380 nan 0.000 0.453 422 V N 2.389 122.154 119.914 -0.248 0.000 2.432 422 V HA 0.551 4.674 4.120 0.006 0.000 0.275 422 V C -1.046 174.850 176.094 -0.330 0.000 1.043 422 V CA -0.322 61.898 62.300 -0.132 0.000 0.925 422 V CB -0.446 31.358 31.823 -0.032 0.000 0.985 422 V HN 0.422 nan 8.190 nan 0.000 0.466 423 F N 3.675 123.751 119.950 0.209 0.000 2.492 423 F HA 0.773 5.302 4.527 0.004 0.000 0.327 423 F C 0.583 176.553 175.800 0.282 0.000 1.079 423 F CA -0.404 57.761 58.000 0.275 0.000 0.967 423 F CB 2.405 41.610 39.000 0.341 0.000 1.169 423 F HN 0.523 nan 8.300 nan 0.000 0.472 424 S N 0.830 116.785 115.700 0.425 0.000 2.547 424 S HA 0.401 4.875 4.470 0.006 0.000 0.281 424 S C -1.514 173.068 174.600 -0.030 0.000 1.118 424 S CA -0.685 57.617 58.200 0.169 0.000 0.947 424 S CB 1.761 65.009 63.200 0.080 0.000 1.053 424 S HN 0.794 nan 8.310 nan 0.000 0.482 425 c N 3.519 121.896 118.600 -0.371 0.000 2.281 425 c HA 0.734 5.307 4.570 0.006 0.000 0.325 425 c C 0.232 174.009 174.090 -0.521 0.000 1.282 425 c CA -0.210 55.583 56.329 -0.894 0.000 1.640 425 c CB -0.704 41.199 42.510 -1.012 0.000 2.288 425 c HN 0.820 nan 8.230 nan 0.000 0.507 426 S N 4.022 119.435 115.700 -0.477 0.000 2.442 426 S HA 0.677 5.151 4.470 0.006 0.000 0.297 426 S C -0.633 173.714 174.600 -0.422 0.000 1.131 426 S CA -0.464 57.490 58.200 -0.409 0.000 1.092 426 S CB 1.400 64.491 63.200 -0.182 0.000 0.998 426 S HN 0.690 nan 8.310 nan 0.000 0.478 427 V N 4.977 124.579 119.914 -0.519 0.000 2.531 427 V HA 0.484 4.608 4.120 0.006 0.000 0.301 427 V C -0.517 175.382 176.094 -0.325 0.000 1.034 427 V CA -0.550 61.523 62.300 -0.379 0.000 0.865 427 V CB 1.572 33.182 31.823 -0.355 0.000 0.995 427 V HN 0.851 nan 8.190 nan 0.000 0.424 428 M N 5.256 124.760 119.600 -0.160 0.000 2.243 428 M HA 0.620 5.103 4.480 0.006 0.000 0.324 428 M C -0.916 175.372 176.300 -0.019 0.000 1.031 428 M CA -0.372 54.908 55.300 -0.033 0.000 0.949 428 M CB 1.714 34.336 32.600 0.037 0.000 1.615 428 M HN 0.779 nan 8.290 nan 0.000 0.430 429 H N 2.702 121.716 119.070 -0.094 0.000 3.123 429 H HA 0.094 4.654 4.556 0.006 0.000 0.346 429 H C -0.060 175.242 175.328 -0.044 0.000 1.138 429 H CA -0.191 55.794 56.048 -0.106 0.000 1.273 429 H CB 1.764 31.435 29.762 -0.151 0.000 1.926 429 H HN 0.958 nan 8.280 nan 0.000 0.524 430 E N 2.430 122.331 120.200 -0.500 0.000 2.209 430 E HA -0.116 4.238 4.350 0.006 0.000 0.196 430 E C 0.962 177.653 176.600 0.151 0.000 0.993 430 E CA 1.283 57.514 56.400 -0.281 0.000 0.819 430 E CB 0.056 29.595 29.700 -0.270 0.000 0.745 430 E HN 0.423 nan 8.360 nan 0.000 0.477 431 A N 1.237 124.251 122.820 0.322 0.000 2.278 431 A HA 0.246 4.570 4.320 0.006 0.000 0.212 431 A C 0.834 178.593 177.584 0.292 0.000 1.213 431 A CA -0.277 51.973 52.037 0.354 0.000 0.840 431 A CB -0.261 18.971 19.000 0.385 0.000 0.866 431 A HN 0.129 nan 8.150 nan 0.000 0.489 432 L N 0.187 121.585 121.223 0.291 0.000 2.350 432 L HA 0.248 4.592 4.340 0.006 0.000 0.275 432 L C 0.617 177.620 176.870 0.221 0.000 1.099 432 L CA -1.011 53.956 54.840 0.212 0.000 0.808 432 L CB 0.374 42.523 42.059 0.150 0.000 1.149 432 L HN 0.340 nan 8.230 nan 0.000 0.442 433 H N 4.623 123.738 119.070 0.075 0.000 3.167 433 H HA -0.087 4.473 4.556 0.006 0.000 0.306 433 H C 0.655 175.994 175.328 0.018 0.000 0.965 433 H CA 0.728 56.794 56.048 0.030 0.000 1.408 433 H CB 0.142 29.917 29.762 0.023 0.000 1.406 433 H HN 0.586 nan 8.280 nan 0.000 0.576 434 N N 3.593 121.987 118.700 -0.510 0.000 2.732 434 N HA -0.268 4.475 4.740 0.006 0.000 0.250 434 N C -0.405 175.038 175.510 -0.113 0.000 1.097 434 N CA 1.327 54.143 53.050 -0.389 0.000 0.812 434 N CB -1.154 37.156 38.487 -0.296 0.000 1.148 434 N HN 0.832 nan 8.380 nan 0.000 0.572 435 H N -3.446 115.635 119.070 0.018 0.000 2.992 435 H HA -0.210 4.350 4.556 0.006 0.000 0.266 435 H C -0.348 175.057 175.328 0.128 0.000 1.200 435 H CA 1.743 57.828 56.048 0.063 0.000 1.135 435 H CB -2.041 27.744 29.762 0.039 0.000 1.282 435 H HN 0.717 nan 8.280 nan 0.000 0.351 436 Y N -1.053 119.292 120.300 0.074 0.000 2.558 436 Y HA 0.493 5.047 4.550 0.006 0.000 0.333 436 Y C -0.669 175.232 175.900 0.002 0.000 1.125 436 Y CA 0.053 58.164 58.100 0.019 0.000 1.039 436 Y CB 2.073 40.532 38.460 -0.002 0.000 1.331 436 Y HN 0.169 nan 8.280 nan 0.000 0.456 437 T N 4.118 118.298 114.554 -0.623 0.000 2.886 437 T HA 0.421 4.774 4.350 0.006 0.000 0.330 437 T C -2.061 172.261 174.700 -0.629 0.000 1.488 437 T CA -0.525 61.348 62.100 -0.378 0.000 1.054 437 T CB 1.730 70.485 68.868 -0.188 0.000 1.348 437 T HN 0.719 nan 8.240 nan 0.000 0.489 438 Q N 1.889 121.513 119.800 -0.292 0.000 2.372 438 Q HA 0.583 4.926 4.340 0.006 0.000 0.273 438 Q C -1.321 174.604 176.000 -0.124 0.000 1.078 438 Q CA -1.028 54.654 55.803 -0.202 0.000 0.806 438 Q CB 1.996 30.724 28.738 -0.017 0.000 1.332 438 Q HN 0.279 nan 8.270 nan 0.000 0.435 439 K N 1.306 121.625 120.400 -0.134 0.000 2.443 439 K HA 0.543 4.867 4.320 0.006 0.000 0.252 439 K C -1.177 175.421 176.600 -0.005 0.000 0.933 439 K CA -0.445 55.807 56.287 -0.059 0.000 0.792 439 K CB 2.348 34.803 32.500 -0.076 0.000 1.185 439 K HN 0.557 nan 8.250 nan 0.000 0.425 440 S N 1.591 117.329 115.700 0.063 0.000 2.651 440 S HA 0.658 5.132 4.470 0.006 0.000 0.291 440 S C -1.031 173.689 174.600 0.198 0.000 1.141 440 S CA -0.717 57.564 58.200 0.135 0.000 1.027 440 S CB 1.121 64.383 63.200 0.104 0.000 1.043 440 S HN 0.461 nan 8.310 nan 0.000 0.530 441 L N 2.267 123.669 121.223 0.298 0.000 2.543 441 L HA 0.697 5.041 4.340 0.006 0.000 0.265 441 L C -0.905 176.238 176.870 0.455 0.000 0.945 441 L CA 0.184 55.260 54.840 0.394 0.000 0.869 441 L CB 1.606 43.955 42.059 0.483 0.000 1.294 441 L HN 0.799 nan 8.230 nan 0.000 0.405 442 S N 3.675 119.553 115.700 0.298 0.000 2.596 442 S HA 0.702 5.175 4.470 0.006 0.000 0.270 442 S C -1.235 173.206 174.600 -0.265 0.000 1.155 442 S CA -0.910 57.285 58.200 -0.009 0.000 0.827 442 S CB 1.247 64.430 63.200 -0.028 0.000 1.130 442 S HN 0.844 nan 8.310 nan 0.000 0.467 443 L N 2.346 123.100 121.223 -0.781 0.000 2.426 443 L HA 0.558 4.902 4.340 0.006 0.000 0.271 443 L C 0.838 177.594 176.870 -0.191 0.000 1.169 443 L CA 0.704 55.222 54.840 -0.536 0.000 0.836 443 L CB 1.106 42.688 42.059 -0.796 0.000 1.112 443 L HN 1.002 nan 8.230 nan 0.000 0.465 444 S N 0.000 115.667 115.700 -0.055 0.000 2.498 444 S HA 0.000 4.473 4.470 0.006 0.000 0.327 444 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 444 S CB 0.000 63.207 63.200 0.011 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517