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 3hy9_1_B DATA FIRST_RESID 261 DATA SEQUENCE ASISRARQVE LLLVADASMA RKYGRGLQHY LLTLASIANR LYSHASIENH DATA SEQUENCE IRLAVVKVVV LGDKDKSLEV SKNAATTLKN FcKWQHQHNQ LGDDHEEHYD DATA SEQUENCE AAILFTREDL cGHHScDTLG MADVGTIcSP ERScAVIEDD GLHAAFTVAH DATA SEQUENCE EIGHLLGLSH DDSKFcEETF GSTEDKRLMS SILTSIDASK PWSKcTSATI DATA SEQUENCE TEFLDDGHGN cLLDLPRKQI 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 261 A HA 0.000 nan 4.320 nan 0.000 0.244 261 A C 0.000 177.583 177.584 -0.002 0.000 1.274 261 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 261 A CB 0.000 19.000 19.000 0.000 0.000 0.831 262 S N 0.796 116.494 115.700 -0.003 0.000 2.986 262 S HA 0.357 4.828 4.470 0.003 0.000 0.334 262 S C 1.054 175.652 174.600 -0.003 0.000 0.946 262 S CA 0.868 59.066 58.200 -0.003 0.000 1.968 262 S CB -1.364 61.832 63.200 -0.007 0.000 1.320 262 S HN 1.765 nan 8.310 nan 0.000 0.662 263 I N -0.047 120.523 120.570 0.001 0.000 3.812 263 I HA 0.682 4.853 4.170 0.003 0.000 0.320 263 I C 1.243 177.365 176.117 0.009 0.000 1.276 263 I CA 0.642 61.943 61.300 0.002 0.000 1.164 263 I CB -1.270 36.733 38.000 0.004 0.000 1.009 263 I HN 0.903 nan 8.210 nan 0.000 0.431 264 S N 1.199 116.905 115.700 0.009 0.000 2.474 264 S HA 0.813 5.284 4.470 0.003 0.000 0.321 264 S C 0.204 174.810 174.600 0.011 0.000 1.080 264 S CA -0.730 57.481 58.200 0.018 0.000 1.106 264 S CB 0.485 63.699 63.200 0.023 0.000 0.984 264 S HN 0.612 nan 8.310 nan 0.000 0.464 265 R N 1.604 122.115 120.500 0.018 0.000 2.561 265 R HA 0.675 5.016 4.340 0.003 0.000 0.297 265 R C -0.224 176.093 176.300 0.029 0.000 0.969 265 R CA -0.783 55.321 56.100 0.006 0.000 0.879 265 R CB 1.966 32.267 30.300 0.002 0.000 1.178 265 R HN 0.744 nan 8.270 nan 0.000 0.445 266 A N 3.286 126.096 122.820 -0.016 0.000 2.520 266 A HA 0.189 4.510 4.320 0.003 0.000 0.235 266 A C -0.157 177.497 177.584 0.117 0.000 1.065 266 A CA 0.240 52.295 52.037 0.029 0.000 0.764 266 A CB 0.319 19.132 19.000 -0.312 0.000 1.002 266 A HN 0.550 nan 8.150 nan 0.000 0.502 267 R N 0.912 121.546 120.500 0.224 0.000 2.744 267 R HA 0.543 4.884 4.340 0.003 0.000 0.279 267 R C -1.082 175.295 176.300 0.128 0.000 0.977 267 R CA -0.564 55.617 56.100 0.135 0.000 0.906 267 R CB 1.852 32.214 30.300 0.104 0.000 1.197 267 R HN 0.888 nan 8.270 nan 0.000 0.463 268 Q N 1.271 121.123 119.800 0.086 0.000 2.285 268 Q HA 0.361 4.703 4.340 0.003 0.000 0.269 268 Q C -1.385 174.642 176.000 0.046 0.000 1.030 268 Q CA -0.647 55.194 55.803 0.063 0.000 0.788 268 Q CB 2.298 31.084 28.738 0.080 0.000 1.266 268 Q HN 0.412 nan 8.270 nan 0.000 0.438 269 V N 4.086 124.004 119.914 0.008 0.000 2.389 269 V HA 0.192 4.314 4.120 0.003 0.000 0.264 269 V C -0.262 175.859 176.094 0.045 0.000 1.049 269 V CA -0.326 61.983 62.300 0.014 0.000 0.932 269 V CB 0.853 32.645 31.823 -0.052 0.000 1.011 269 V HN 0.779 nan 8.190 nan 0.000 0.475 270 E N 5.383 125.635 120.200 0.086 0.000 2.180 270 E HA 0.395 4.747 4.350 0.003 0.000 0.283 270 E C -0.794 175.881 176.600 0.124 0.000 1.061 270 E CA -0.164 56.301 56.400 0.109 0.000 0.861 270 E CB 0.923 30.709 29.700 0.144 0.000 1.056 270 E HN 0.564 nan 8.360 nan 0.000 0.407 271 L N 3.929 125.211 121.223 0.097 0.000 2.309 271 L HA 0.339 4.681 4.340 0.003 0.000 0.282 271 L C -0.440 176.462 176.870 0.053 0.000 1.036 271 L CA -1.064 53.825 54.840 0.082 0.000 0.806 271 L CB 0.808 42.904 42.059 0.061 0.000 1.220 271 L HN 0.374 nan 8.230 nan 0.000 0.429 272 L N 4.749 125.937 121.223 -0.058 0.000 2.276 272 L HA 0.464 4.806 4.340 0.003 0.000 0.286 272 L C -0.760 176.096 176.870 -0.023 0.000 1.061 272 L CA 0.158 54.877 54.840 -0.202 0.000 0.807 272 L CB 0.817 42.373 42.059 -0.838 0.000 1.177 272 L HN 0.393 nan 8.230 nan 0.000 0.429 273 L N 6.206 127.456 121.223 0.045 0.000 2.307 273 L HA 0.640 4.982 4.340 0.003 0.000 0.284 273 L C -0.845 176.109 176.870 0.140 0.000 1.023 273 L CA -0.894 54.041 54.840 0.158 0.000 0.810 273 L CB 1.716 43.861 42.059 0.143 0.000 1.231 273 L HN 0.348 nan 8.230 nan 0.000 0.423 274 V N 2.064 122.088 119.914 0.183 0.000 2.531 274 V HA 0.742 4.863 4.120 0.003 0.000 0.301 274 V C -0.052 176.084 176.094 0.070 0.000 1.034 274 V CA -0.551 61.799 62.300 0.085 0.000 0.865 274 V CB 1.710 33.575 31.823 0.069 0.000 0.995 274 V HN 0.864 nan 8.190 nan 0.000 0.424 275 A N 3.280 126.114 122.820 0.023 0.000 2.342 275 A HA 0.833 5.155 4.320 0.003 0.000 0.323 275 A C -0.482 177.077 177.584 -0.042 0.000 1.125 275 A CA -0.607 51.445 52.037 0.024 0.000 0.785 275 A CB 1.166 20.174 19.000 0.013 0.000 1.221 275 A HN 0.908 nan 8.150 nan 0.000 0.463 276 D N 1.481 121.851 120.400 -0.050 0.000 2.506 276 D HA 0.493 5.134 4.640 0.003 0.000 0.272 276 D C 1.226 177.509 176.300 -0.028 0.000 1.214 276 D CA 0.092 54.048 54.000 -0.074 0.000 1.067 276 D CB 0.657 41.397 40.800 -0.101 0.000 1.117 276 D HN 0.424 nan 8.370 nan 0.000 0.578 277 A N 0.044 122.845 122.820 -0.033 0.000 1.940 277 A HA -0.193 4.129 4.320 0.003 0.000 0.219 277 A C 2.178 179.758 177.584 -0.006 0.000 1.176 277 A CA 2.946 54.974 52.037 -0.016 0.000 0.631 277 A CB -1.323 17.665 19.000 -0.020 0.000 0.814 277 A HN 0.688 nan 8.150 nan 0.000 0.446 278 S N -0.887 114.809 115.700 -0.007 0.000 2.382 278 S HA -0.176 4.296 4.470 0.003 0.000 0.228 278 S C 1.953 176.567 174.600 0.023 0.000 1.027 278 S CA 1.742 59.940 58.200 -0.004 0.000 0.991 278 S CB -0.456 62.740 63.200 -0.006 0.000 0.823 278 S HN 0.380 nan 8.310 nan 0.000 0.469 279 M N 1.915 121.554 119.600 0.065 0.000 2.132 279 M HA 0.151 4.633 4.480 0.003 0.000 0.263 279 M C 2.744 179.144 176.300 0.167 0.000 1.065 279 M CA 1.568 56.966 55.300 0.163 0.000 1.122 279 M CB -1.938 30.745 32.600 0.138 0.000 1.365 279 M HN 0.557 nan 8.290 nan 0.000 0.411 280 A N 0.216 123.083 122.820 0.079 0.000 1.933 280 A HA -0.164 4.158 4.320 0.003 0.000 0.218 280 A C 2.323 179.921 177.584 0.024 0.000 1.175 280 A CA 1.497 53.569 52.037 0.057 0.000 0.628 280 A CB -0.622 18.395 19.000 0.028 0.000 0.814 280 A HN 0.459 nan 8.150 nan 0.000 0.444 281 R N -0.718 119.779 120.500 -0.005 0.000 2.115 281 R HA -0.101 4.241 4.340 0.003 0.000 0.230 281 R C 2.302 178.544 176.300 -0.097 0.000 1.111 281 R CA 1.595 57.670 56.100 -0.042 0.000 0.976 281 R CB -0.168 30.106 30.300 -0.044 0.000 0.870 281 R HN 0.628 nan 8.270 nan 0.000 0.445 282 K N -0.376 119.934 120.400 -0.150 0.000 2.067 282 K HA -0.083 4.238 4.320 0.003 0.000 0.203 282 K C 1.192 177.523 176.600 -0.448 0.000 1.048 282 K CA 1.162 57.228 56.287 -0.369 0.000 0.954 282 K CB 0.151 32.288 32.500 -0.605 0.000 0.737 282 K HN 0.117 nan 8.250 nan 0.000 0.444 283 Y N -0.109 120.127 120.300 -0.106 0.000 2.524 283 Y HA 0.211 4.763 4.550 0.002 0.000 0.270 283 Y C 1.493 177.355 175.900 -0.063 0.000 1.094 283 Y CA 0.291 58.325 58.100 -0.111 0.000 1.276 283 Y CB 0.376 38.757 38.460 -0.133 0.000 1.130 283 Y HN 0.361 nan 8.280 nan 0.000 0.536 284 G N 1.639 110.487 108.800 0.080 0.000 2.611 284 G HA2 -0.478 3.483 3.960 0.003 0.000 0.301 284 G HA3 -0.478 3.483 3.960 0.003 0.000 0.301 284 G C 0.951 175.888 174.900 0.061 0.000 1.233 284 G CA 1.045 46.172 45.100 0.046 0.000 0.993 284 G HN 0.452 nan 8.290 nan 0.000 0.553 285 R N 1.294 121.819 120.500 0.042 0.000 2.316 285 R HA 0.332 4.674 4.340 0.003 0.000 0.202 285 R C 2.341 178.674 176.300 0.056 0.000 1.029 285 R CA 2.026 58.150 56.100 0.040 0.000 1.018 285 R CB -0.893 29.421 30.300 0.023 0.000 0.888 285 R HN 1.070 nan 8.270 nan 0.000 0.471 286 G N 0.558 109.407 108.800 0.082 0.000 2.920 286 G HA2 -0.068 3.893 3.960 0.003 0.000 0.208 286 G HA3 -0.068 3.893 3.960 0.003 0.000 0.208 286 G C 1.044 176.018 174.900 0.123 0.000 1.159 286 G CA 0.053 45.223 45.100 0.116 0.000 0.784 286 G HN 0.276 nan 8.290 nan 0.000 0.535 287 L N 0.552 121.829 121.223 0.091 0.000 2.027 287 L HA -0.013 4.329 4.340 0.003 0.000 0.206 287 L C 2.721 179.563 176.870 -0.047 0.000 1.074 287 L CA 2.373 57.216 54.840 0.005 0.000 0.745 287 L CB -0.762 41.319 42.059 0.036 0.000 0.898 287 L HN 0.358 nan 8.230 nan 0.000 0.433 288 Q N -1.488 118.308 119.800 -0.007 0.000 2.061 288 Q HA -0.321 4.020 4.340 0.003 0.000 0.204 288 Q C 2.342 178.322 176.000 -0.034 0.000 0.984 288 Q CA 2.070 57.856 55.803 -0.029 0.000 0.846 288 Q CB -0.289 28.453 28.738 0.006 0.000 0.902 288 Q HN 0.738 nan 8.270 nan 0.000 0.421 289 H N -0.999 118.043 119.070 -0.047 0.000 2.352 289 H HA -0.208 4.349 4.556 0.003 0.000 0.299 289 H C 1.696 176.983 175.328 -0.069 0.000 1.097 289 H CA 2.078 58.100 56.048 -0.043 0.000 1.311 289 H CB -0.426 29.332 29.762 -0.007 0.000 1.377 289 H HN 0.455 nan 8.280 nan 0.000 0.504 290 Y N 0.700 120.852 120.300 -0.248 0.000 2.128 290 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 290 Y C 2.175 177.795 175.900 -0.467 0.000 1.154 290 Y CA 2.049 59.911 58.100 -0.397 0.000 1.149 290 Y CB -0.544 37.557 38.460 -0.598 0.000 0.976 290 Y HN 0.250 nan 8.280 nan 0.000 0.505 291 L N -0.745 120.135 121.223 -0.571 0.000 2.056 291 L HA -0.216 4.125 4.340 0.003 0.000 0.207 291 L C 2.456 179.043 176.870 -0.473 0.000 1.078 291 L CA 1.130 55.549 54.840 -0.703 0.000 0.749 291 L CB -0.702 40.987 42.059 -0.616 0.000 0.901 291 L HN 0.261 nan 8.230 nan 0.000 0.433 292 L N -0.727 120.292 121.223 -0.339 0.000 2.131 292 L HA -0.179 4.163 4.340 0.003 0.000 0.210 292 L C 2.607 179.303 176.870 -0.289 0.000 1.092 292 L CA 1.247 55.940 54.840 -0.245 0.000 0.759 292 L CB -0.939 41.022 42.059 -0.162 0.000 0.903 292 L HN 0.261 nan 8.230 nan 0.000 0.435 293 T N 0.387 114.682 114.554 -0.431 0.000 2.708 293 T HA -0.132 4.219 4.350 0.003 0.000 0.266 293 T C 1.987 176.494 174.700 -0.322 0.000 1.037 293 T CA 1.202 63.071 62.100 -0.385 0.000 1.146 293 T CB -0.265 68.337 68.868 -0.444 0.000 0.865 293 T HN 0.193 nan 8.240 nan 0.000 0.435 294 L N 0.924 121.879 121.223 -0.447 0.000 2.012 294 L HA -0.153 4.188 4.340 0.003 0.000 0.210 294 L C 3.069 179.849 176.870 -0.150 0.000 1.073 294 L CA 1.471 56.109 54.840 -0.336 0.000 0.748 294 L CB -0.786 41.013 42.059 -0.434 0.000 0.891 294 L HN 0.249 nan 8.230 nan 0.000 0.431 295 A N -1.118 121.623 122.820 -0.132 0.000 1.969 295 A HA -0.199 4.123 4.320 0.003 0.000 0.218 295 A C 2.542 180.120 177.584 -0.010 0.000 1.169 295 A CA 1.925 53.947 52.037 -0.026 0.000 0.635 295 A CB -0.545 18.441 19.000 -0.023 0.000 0.810 295 A HN 0.354 nan 8.150 nan 0.000 0.445 296 S N -0.555 115.112 115.700 -0.055 0.000 2.383 296 S HA -0.060 4.411 4.470 0.003 0.000 0.227 296 S C 1.843 176.444 174.600 0.003 0.000 1.026 296 S CA 1.189 59.374 58.200 -0.025 0.000 0.981 296 S CB -0.480 62.687 63.200 -0.055 0.000 0.818 296 S HN 0.507 nan 8.310 nan 0.000 0.472 297 I N 1.436 121.991 120.570 -0.026 0.000 2.252 297 I HA -0.116 4.056 4.170 0.003 0.000 0.245 297 I C 2.733 178.895 176.117 0.075 0.000 1.102 297 I CA 1.070 62.368 61.300 -0.003 0.000 1.385 297 I CB -0.468 37.485 38.000 -0.078 0.000 1.064 297 I HN 0.332 nan 8.210 nan 0.000 0.414 298 A N 0.611 123.494 122.820 0.105 0.000 1.933 298 A HA -0.254 4.067 4.320 0.003 0.000 0.218 298 A C 2.171 179.953 177.584 0.329 0.000 1.175 298 A CA 2.004 54.181 52.037 0.234 0.000 0.628 298 A CB -0.989 18.157 19.000 0.243 0.000 0.814 298 A HN 0.534 nan 8.150 nan 0.000 0.444 299 N N -0.540 118.286 118.700 0.211 0.000 2.120 299 N HA -0.222 4.519 4.740 0.003 0.000 0.188 299 N C 2.120 177.754 175.510 0.205 0.000 1.024 299 N CA 1.367 54.537 53.050 0.201 0.000 0.852 299 N CB -0.189 38.357 38.487 0.098 0.000 1.003 299 N HN 0.560 nan 8.380 nan 0.000 0.424 300 R N 0.881 121.471 120.500 0.149 0.000 2.103 300 R HA -0.122 4.220 4.340 0.003 0.000 0.242 300 R C 2.359 178.768 176.300 0.182 0.000 1.142 300 R CA 1.189 57.370 56.100 0.136 0.000 0.960 300 R CB -0.267 30.090 30.300 0.095 0.000 0.858 300 R HN 0.267 nan 8.270 nan 0.000 0.439 301 L N -0.627 120.708 121.223 0.187 0.000 2.046 301 L HA -0.198 4.144 4.340 0.003 0.000 0.208 301 L C 2.244 179.325 176.870 0.352 0.000 1.077 301 L CA 1.417 56.346 54.840 0.148 0.000 0.747 301 L CB -0.569 41.488 42.059 -0.004 0.000 0.896 301 L HN 0.231 nan 8.230 nan 0.000 0.432 302 Y N -0.038 120.501 120.300 0.397 0.000 2.333 302 Y HA -0.236 4.316 4.550 0.002 0.000 0.290 302 Y C 2.945 178.948 175.900 0.172 0.000 1.144 302 Y CA 1.470 59.760 58.100 0.316 0.000 1.228 302 Y CB -0.286 38.257 38.460 0.139 0.000 0.985 302 Y HN 0.281 nan 8.280 nan 0.000 0.542 303 S N -1.203 114.654 115.700 0.261 0.000 2.561 303 S HA -0.115 4.356 4.470 0.003 0.000 0.225 303 S C 0.742 175.421 174.600 0.131 0.000 0.977 303 S CA -0.099 58.172 58.200 0.119 0.000 0.926 303 S CB -0.625 62.619 63.200 0.074 0.000 0.769 303 S HN 0.386 nan 8.310 nan 0.000 0.533 304 H N 1.179 120.339 119.070 0.151 0.000 2.815 304 H HA 0.350 4.908 4.556 0.003 0.000 0.350 304 H C 1.541 176.943 175.328 0.123 0.000 1.080 304 H CA 0.647 56.777 56.048 0.136 0.000 1.433 304 H CB 1.299 31.156 29.762 0.158 0.000 1.432 304 H HN 0.288 nan 8.280 nan 0.000 0.592 305 A N 3.480 126.165 122.820 -0.224 0.000 2.024 305 A HA -0.207 4.115 4.320 0.003 0.000 0.220 305 A C 2.381 180.040 177.584 0.126 0.000 1.164 305 A CA 1.744 53.747 52.037 -0.056 0.000 0.643 305 A CB -0.657 18.255 19.000 -0.148 0.000 0.806 305 A HN 0.785 nan 8.150 nan 0.000 0.451 306 S N -0.535 115.402 115.700 0.396 0.000 2.474 306 S HA -0.029 4.443 4.470 0.003 0.000 0.235 306 S C 1.659 176.374 174.600 0.192 0.000 0.997 306 S CA 1.102 59.490 58.200 0.313 0.000 0.949 306 S CB -0.557 62.851 63.200 0.346 0.000 0.766 306 S HN 0.542 nan 8.310 nan 0.000 0.517 307 I N 1.399 122.042 120.570 0.122 0.000 3.251 307 I HA -0.021 4.151 4.170 0.003 0.000 0.277 307 I C 0.399 176.459 176.117 -0.096 0.000 1.268 307 I CA 0.564 61.751 61.300 -0.188 0.000 1.449 307 I CB -0.283 37.353 38.000 -0.606 0.000 1.083 307 I HN 0.278 nan 8.210 nan 0.000 0.464 308 E N 0.559 120.753 120.200 -0.009 0.000 2.971 308 E HA -0.269 4.082 4.350 0.003 0.000 0.278 308 E C -0.448 176.159 176.600 0.012 0.000 1.009 308 E CA 0.474 56.879 56.400 0.008 0.000 0.862 308 E CB -2.006 27.698 29.700 0.007 0.000 1.436 308 E HN 0.610 nan 8.360 nan 0.000 0.434 309 N N -0.522 118.182 118.700 0.007 0.000 2.396 309 N HA 0.158 4.900 4.740 0.003 0.000 0.275 309 N C -1.254 174.299 175.510 0.071 0.000 1.218 309 N CA -0.729 52.346 53.050 0.042 0.000 0.812 309 N CB 1.121 39.623 38.487 0.026 0.000 1.592 309 N HN 0.117 nan 8.380 nan 0.000 0.480 310 H N 2.212 121.297 119.070 0.024 0.000 2.846 310 H HA 0.433 4.990 4.556 0.003 0.000 0.278 310 H C -1.030 174.323 175.328 0.041 0.000 1.117 310 H CA 0.239 56.308 56.048 0.035 0.000 1.406 310 H CB 0.056 29.835 29.762 0.029 0.000 1.445 310 H HN 0.463 nan 8.280 nan 0.000 0.469 311 I N 6.093 126.576 120.570 -0.145 0.000 2.534 311 I HA 0.311 4.483 4.170 0.003 0.000 0.288 311 I C -0.450 175.600 176.117 -0.112 0.000 1.077 311 I CA -0.789 60.481 61.300 -0.049 0.000 1.051 311 I CB 1.662 39.673 38.000 0.019 0.000 1.234 311 I HN 0.348 nan 8.210 nan 0.000 0.425 312 R N 5.666 126.122 120.500 -0.074 0.000 2.854 312 R HA 0.741 5.082 4.340 0.003 0.000 0.271 312 R C -1.141 175.133 176.300 -0.043 0.000 0.996 312 R CA -1.037 55.038 56.100 -0.041 0.000 0.961 312 R CB 2.074 32.375 30.300 0.002 0.000 1.182 312 R HN 0.515 nan 8.270 nan 0.000 0.479 313 L N 0.866 122.075 121.223 -0.023 0.000 2.329 313 L HA 0.783 5.125 4.340 0.003 0.000 0.279 313 L C -0.050 176.830 176.870 0.016 0.000 1.014 313 L CA -1.064 53.761 54.840 -0.025 0.000 0.814 313 L CB 1.917 43.959 42.059 -0.028 0.000 1.257 313 L HN 0.580 nan 8.230 nan 0.000 0.424 314 A N 2.751 125.588 122.820 0.028 0.000 2.371 314 A HA 0.749 5.070 4.320 0.003 0.000 0.311 314 A C -0.818 176.795 177.584 0.048 0.000 1.068 314 A CA -0.517 51.546 52.037 0.042 0.000 0.744 314 A CB 1.798 20.831 19.000 0.056 0.000 1.239 314 A HN 0.384 nan 8.150 nan 0.000 0.435 315 V N 3.717 123.657 119.914 0.043 0.000 2.383 315 V HA 0.156 4.278 4.120 0.003 0.000 0.275 315 V C 1.221 177.352 176.094 0.062 0.000 1.036 315 V CA -0.171 62.156 62.300 0.046 0.000 0.889 315 V CB 1.013 32.850 31.823 0.024 0.000 0.985 315 V HN 0.775 nan 8.190 nan 0.000 0.459 316 V N 4.542 124.507 119.914 0.085 0.000 2.255 316 V HA -0.016 4.106 4.120 0.003 0.000 0.243 316 V C 0.731 176.880 176.094 0.091 0.000 1.038 316 V CA 1.659 64.025 62.300 0.111 0.000 1.008 316 V CB -0.426 31.505 31.823 0.179 0.000 0.645 316 V HN 1.029 nan 8.190 nan 0.000 0.449 317 K N -1.402 119.041 120.400 0.072 0.000 2.556 317 K HA 0.680 5.001 4.320 0.003 0.000 0.274 317 K C -1.832 174.788 176.600 0.033 0.000 0.966 317 K CA -0.775 55.546 56.287 0.058 0.000 0.865 317 K CB 2.418 34.965 32.500 0.078 0.000 1.444 317 K HN -0.169 nan 8.250 nan 0.000 0.433 318 V N 1.741 121.674 119.914 0.031 0.000 2.417 318 V HA 0.417 4.539 4.120 0.003 0.000 0.291 318 V C -0.783 175.335 176.094 0.039 0.000 1.024 318 V CA -0.810 61.503 62.300 0.022 0.000 0.861 318 V CB 1.539 33.358 31.823 -0.007 0.000 0.985 318 V HN 0.581 nan 8.190 nan 0.000 0.436 319 V N 5.590 125.537 119.914 0.055 0.000 2.495 319 V HA 0.508 4.630 4.120 0.003 0.000 0.298 319 V C -0.287 175.836 176.094 0.047 0.000 1.031 319 V CA -0.557 61.788 62.300 0.075 0.000 0.871 319 V CB 2.214 34.123 31.823 0.145 0.000 0.988 319 V HN 0.625 nan 8.190 nan 0.000 0.432 320 V N 6.389 126.326 119.914 0.039 0.000 2.417 320 V HA 0.479 4.600 4.120 0.003 0.000 0.291 320 V C 0.064 176.167 176.094 0.015 0.000 1.024 320 V CA -0.482 61.828 62.300 0.017 0.000 0.861 320 V CB 1.494 33.328 31.823 0.019 0.000 0.985 320 V HN 0.616 nan 8.190 nan 0.000 0.436 321 L N 3.829 125.039 121.223 -0.022 0.000 2.431 321 L HA 0.970 5.312 4.340 0.003 0.000 0.260 321 L C 0.952 177.814 176.870 -0.013 0.000 1.098 321 L CA 0.237 55.057 54.840 -0.033 0.000 0.800 321 L CB 1.431 43.413 42.059 -0.129 0.000 1.210 321 L HN 0.915 nan 8.230 nan 0.000 0.465 322 G N -0.985 107.814 108.800 -0.002 0.000 2.320 322 G HA2 0.364 4.325 3.960 0.003 0.000 0.274 322 G HA3 0.364 4.325 3.960 0.003 0.000 0.274 322 G C -0.883 174.035 174.900 0.031 0.000 1.324 322 G CA -0.072 45.034 45.100 0.009 0.000 0.957 322 G HN 1.007 nan 8.290 nan 0.000 0.481 323 D N -2.129 118.290 120.400 0.032 0.000 10.966 323 D HA 0.453 5.095 4.640 0.003 0.000 0.353 323 D C 1.473 177.807 176.300 0.057 0.000 3.066 323 D CA 2.521 56.546 54.000 0.042 0.000 2.617 323 D CB -1.523 39.305 40.800 0.046 0.000 1.123 323 D HN 2.806 nan 8.370 nan 0.000 0.918 324 K N -0.895 119.536 120.400 0.053 0.000 3.689 324 K HA 0.377 4.698 4.320 0.003 0.000 0.276 324 K C 1.443 178.088 176.600 0.076 0.000 0.932 324 K CA 2.330 58.654 56.287 0.062 0.000 0.758 324 K CB -2.542 30.001 32.500 0.072 0.000 1.500 324 K HN 2.846 nan 8.250 nan 0.000 0.448 325 D N -3.372 117.065 120.400 0.062 0.000 3.026 325 D HA 0.334 4.976 4.640 0.003 0.000 0.205 325 D C 1.203 177.540 176.300 0.063 0.000 1.028 325 D CA 2.092 56.131 54.000 0.066 0.000 0.991 325 D CB -2.750 38.102 40.800 0.087 0.000 1.067 325 D HN 2.590 nan 8.370 nan 0.000 0.439 326 K N -1.738 118.692 120.400 0.051 0.000 3.294 326 K HA -0.053 4.268 4.320 0.003 0.000 0.307 326 K C 2.472 179.091 176.600 0.033 0.000 1.189 326 K CA 2.829 59.135 56.287 0.031 0.000 0.951 326 K CB -2.705 29.801 32.500 0.009 0.000 1.253 326 K HN 2.498 nan 8.250 nan 0.000 0.417 327 S N -3.847 111.907 115.700 0.091 0.000 1.718 327 S HA -0.149 4.322 4.470 0.003 0.000 0.238 327 S C 0.101 174.793 174.600 0.155 0.000 0.893 327 S CA 1.981 60.295 58.200 0.189 0.000 1.410 327 S CB -1.292 62.059 63.200 0.251 0.000 1.761 327 S HN 2.318 nan 8.310 nan 0.000 0.531 328 L N 2.394 123.605 121.223 -0.019 0.000 2.482 328 L HA 0.624 4.966 4.340 0.003 0.000 0.263 328 L C -1.323 175.515 176.870 -0.054 0.000 0.957 328 L CA -0.309 54.472 54.840 -0.097 0.000 0.836 328 L CB 1.840 43.631 42.059 -0.447 0.000 1.324 328 L HN 0.082 nan 8.230 nan 0.000 0.406 329 E N 4.236 124.434 120.200 -0.005 0.000 1.996 329 E HA 0.309 4.660 4.350 0.003 0.000 0.280 329 E C -0.974 175.613 176.600 -0.022 0.000 1.092 329 E CA -0.128 56.270 56.400 -0.003 0.000 0.862 329 E CB 1.332 31.046 29.700 0.023 0.000 1.066 329 E HN 0.418 nan 8.360 nan 0.000 0.396 330 V N 2.891 122.777 119.914 -0.048 0.000 2.394 330 V HA 0.372 4.494 4.120 0.003 0.000 0.282 330 V C 0.464 176.532 176.094 -0.043 0.000 1.031 330 V CA -0.413 61.851 62.300 -0.061 0.000 0.881 330 V CB 1.358 33.123 31.823 -0.096 0.000 0.982 330 V HN 0.688 nan 8.190 nan 0.000 0.451 331 S N 3.806 119.482 115.700 -0.039 0.000 2.720 331 S HA 0.521 4.993 4.470 0.003 0.000 0.287 331 S C 0.251 174.828 174.600 -0.037 0.000 1.168 331 S CA -0.943 57.238 58.200 -0.033 0.000 0.832 331 S CB 1.951 65.135 63.200 -0.025 0.000 1.166 331 S HN 0.503 nan 8.310 nan 0.000 0.493 332 K N 0.357 120.736 120.400 -0.034 0.000 2.432 332 K HA 0.079 4.400 4.320 0.003 0.000 0.196 332 K C 0.305 176.878 176.600 -0.044 0.000 1.038 332 K CA 0.222 56.488 56.287 -0.035 0.000 0.986 332 K CB -0.293 32.190 32.500 -0.029 0.000 0.782 332 K HN 0.494 nan 8.250 nan 0.000 0.485 333 N N 1.408 120.079 118.700 -0.048 0.000 2.402 333 N HA 0.044 4.785 4.740 0.003 0.000 0.259 333 N C 0.458 175.928 175.510 -0.067 0.000 1.167 333 N CA 0.016 53.025 53.050 -0.069 0.000 0.949 333 N CB 1.209 39.656 38.487 -0.067 0.000 1.212 333 N HN 0.061 nan 8.380 nan 0.000 0.493 334 A N 4.438 127.213 122.820 -0.076 0.000 1.877 334 A HA -0.104 4.217 4.320 0.003 0.000 0.216 334 A C 2.109 179.665 177.584 -0.047 0.000 1.186 334 A CA 1.852 53.856 52.037 -0.056 0.000 0.620 334 A CB -0.813 18.159 19.000 -0.046 0.000 0.822 334 A HN 0.721 nan 8.150 nan 0.000 0.443 335 A N -1.059 121.710 122.820 -0.085 0.000 1.902 335 A HA -0.084 4.238 4.320 0.003 0.000 0.217 335 A C 2.308 179.882 177.584 -0.016 0.000 1.181 335 A CA 2.318 54.324 52.037 -0.052 0.000 0.623 335 A CB -1.245 17.693 19.000 -0.103 0.000 0.818 335 A HN 0.440 nan 8.150 nan 0.000 0.443 336 T N -0.490 114.046 114.554 -0.031 0.000 2.821 336 T HA -0.090 4.262 4.350 0.003 0.000 0.267 336 T C 1.993 176.707 174.700 0.023 0.000 1.046 336 T CA 1.790 63.890 62.100 -0.000 0.000 1.139 336 T CB -0.472 68.390 68.868 -0.010 0.000 0.871 336 T HN 0.524 nan 8.240 nan 0.000 0.454 337 T N 2.463 117.023 114.554 0.010 0.000 2.746 337 T HA -0.037 4.315 4.350 0.003 0.000 0.267 337 T C 1.886 176.635 174.700 0.083 0.000 1.039 337 T CA 0.764 62.880 62.100 0.026 0.000 1.142 337 T CB -0.472 68.385 68.868 -0.018 0.000 0.866 337 T HN 0.097 nan 8.240 nan 0.000 0.444 338 L N 1.732 122.998 121.223 0.071 0.000 1.990 338 L HA -0.090 4.252 4.340 0.003 0.000 0.213 338 L C 2.377 179.330 176.870 0.139 0.000 1.072 338 L CA 1.948 56.862 54.840 0.124 0.000 0.755 338 L CB -0.621 41.486 42.059 0.079 0.000 0.889 338 L HN 0.114 nan 8.230 nan 0.000 0.432 339 K N -0.840 119.614 120.400 0.090 0.000 2.032 339 K HA -0.222 4.100 4.320 0.003 0.000 0.209 339 K C 1.871 178.533 176.600 0.104 0.000 1.048 339 K CA 1.867 58.201 56.287 0.079 0.000 0.927 339 K CB -0.158 32.375 32.500 0.055 0.000 0.712 339 K HN 0.437 nan 8.250 nan 0.000 0.441 340 N N 0.200 118.972 118.700 0.120 0.000 2.188 340 N HA -0.143 4.598 4.740 0.003 0.000 0.184 340 N C 1.586 177.231 175.510 0.226 0.000 1.018 340 N CA 0.949 54.088 53.050 0.148 0.000 0.858 340 N CB -0.397 38.160 38.487 0.116 0.000 0.989 340 N HN 0.211 nan 8.380 nan 0.000 0.426 341 F N 1.607 121.606 119.950 0.081 0.000 2.163 341 F HA -0.061 4.468 4.527 0.002 0.000 0.297 341 F C 2.165 178.096 175.800 0.219 0.000 1.094 341 F CA 0.648 58.713 58.000 0.109 0.000 1.290 341 F CB -0.539 38.462 39.000 0.000 0.000 1.017 341 F HN -0.032 nan 8.300 nan 0.000 0.483 342 c N 1.071 119.668 118.600 -0.005 0.000 2.413 342 c HA -0.189 4.382 4.570 0.003 0.000 0.276 342 c C 2.788 176.874 174.090 -0.006 0.000 1.248 342 c CA 1.542 57.825 56.329 -0.075 0.000 1.742 342 c CB -1.228 41.294 42.510 0.020 0.000 2.017 342 c HN 0.545 nan 8.230 nan 0.000 0.481 343 K N -0.598 119.848 120.400 0.077 0.000 2.002 343 K HA -0.243 4.079 4.320 0.003 0.000 0.209 343 K C 2.024 178.728 176.600 0.173 0.000 1.048 343 K CA 2.005 58.367 56.287 0.124 0.000 0.930 343 K CB -0.418 32.159 32.500 0.128 0.000 0.714 343 K HN 0.664 nan 8.250 nan 0.000 0.438 344 W N 2.193 123.500 121.300 0.012 0.000 2.335 344 W HA -0.313 4.349 4.660 0.003 0.000 0.311 344 W C 2.220 178.804 176.519 0.107 0.000 1.213 344 W CA 2.436 59.835 57.345 0.089 0.000 1.274 344 W CB -0.198 29.329 29.460 0.112 0.000 1.148 344 W HN 0.354 nan 8.180 nan 0.000 0.498 345 Q N -1.404 118.504 119.800 0.180 0.000 2.167 345 Q HA -0.273 4.069 4.340 0.003 0.000 0.202 345 Q C 2.213 178.277 176.000 0.107 0.000 0.970 345 Q CA 2.244 58.078 55.803 0.052 0.000 0.855 345 Q CB -1.554 27.044 28.738 -0.234 0.000 0.911 345 Q HN 0.588 nan 8.270 nan 0.000 0.438 346 H N 0.580 119.630 119.070 -0.033 0.000 2.353 346 H HA -0.066 4.492 4.556 0.003 0.000 0.300 346 H C 1.757 177.012 175.328 -0.121 0.000 1.090 346 H CA 1.713 57.725 56.048 -0.059 0.000 1.327 346 H CB 0.254 29.986 29.762 -0.050 0.000 1.383 346 H HN 0.478 nan 8.280 nan 0.000 0.508 347 Q N -0.511 119.153 119.800 -0.227 0.000 2.181 347 Q HA -0.182 4.159 4.340 0.003 0.000 0.205 347 Q C 1.333 177.002 176.000 -0.552 0.000 0.980 347 Q CA 1.667 57.225 55.803 -0.408 0.000 0.862 347 Q CB 0.014 28.514 28.738 -0.398 0.000 0.905 347 Q HN 0.684 nan 8.270 nan 0.000 0.429 348 H N -1.158 117.671 119.070 -0.402 0.000 2.586 348 H HA 0.130 4.687 4.556 0.002 0.000 0.273 348 H C -0.017 175.187 175.328 -0.208 0.000 0.997 348 H CA -0.413 55.416 56.048 -0.364 0.000 1.177 348 H CB 0.375 29.768 29.762 -0.614 0.000 1.471 348 H HN 0.027 nan 8.280 nan 0.000 0.538 349 N N 1.500 120.087 118.700 -0.189 0.000 2.525 349 N HA -0.014 4.727 4.740 0.003 0.000 0.271 349 N C -0.518 174.761 175.510 -0.386 0.000 1.194 349 N CA -0.024 52.740 53.050 -0.476 0.000 0.964 349 N CB 0.704 38.800 38.487 -0.651 0.000 1.126 349 N HN 0.136 nan 8.380 nan 0.000 0.452 350 Q N 2.298 121.851 119.800 -0.410 0.000 2.296 350 Q HA 0.295 4.636 4.340 0.003 0.000 0.257 350 Q C -0.377 175.564 176.000 -0.099 0.000 0.942 350 Q CA -0.503 55.091 55.803 -0.350 0.000 0.939 350 Q CB 1.267 29.570 28.738 -0.725 0.000 1.198 350 Q HN 0.523 nan 8.270 nan 0.000 0.429 351 L N 1.194 122.351 121.223 -0.109 0.000 2.371 351 L HA 0.531 4.873 4.340 0.003 0.000 0.272 351 L C 0.591 177.409 176.870 -0.087 0.000 1.124 351 L CA 0.557 55.365 54.840 -0.053 0.000 0.816 351 L CB 1.086 43.105 42.059 -0.066 0.000 1.129 351 L HN 0.822 nan 8.230 nan 0.000 0.448 352 G N 2.435 111.125 108.800 -0.183 0.000 3.421 352 G HA2 -0.182 3.780 3.960 0.003 0.000 0.686 352 G HA3 -0.182 3.780 3.960 0.003 0.000 0.686 352 G C 0.055 174.712 174.900 -0.404 0.000 1.056 352 G CA -0.383 44.597 45.100 -0.200 0.000 0.891 352 G HN 0.696 nan 8.290 nan 0.000 0.514 353 D N 1.017 121.123 120.400 -0.490 0.000 2.312 353 D HA -0.070 4.572 4.640 0.003 0.000 0.211 353 D C 2.073 178.292 176.300 -0.134 0.000 0.964 353 D CA 1.205 54.916 54.000 -0.482 0.000 0.877 353 D CB 0.176 40.811 40.800 -0.275 0.000 0.924 353 D HN 0.632 nan 8.370 nan 0.000 0.515 354 D N -1.356 118.995 120.400 -0.083 0.000 2.347 354 D HA -0.160 4.481 4.640 0.003 0.000 0.215 354 D C 0.941 177.257 176.300 0.027 0.000 0.976 354 D CA 0.154 54.143 54.000 -0.019 0.000 0.884 354 D CB -0.757 40.025 40.800 -0.030 0.000 0.915 354 D HN 0.249 nan 8.370 nan 0.000 0.526 355 H N 1.777 120.827 119.070 -0.034 0.000 2.803 355 H HA 0.052 4.609 4.556 0.003 0.000 0.330 355 H C 0.976 176.335 175.328 0.052 0.000 1.057 355 H CA 0.392 56.445 56.048 0.008 0.000 1.458 355 H CB 1.052 30.819 29.762 0.008 0.000 1.470 355 H HN 0.068 nan 8.280 nan 0.000 0.560 356 E N 2.928 123.191 120.200 0.105 0.000 2.114 356 E HA -0.197 4.155 4.350 0.003 0.000 0.199 356 E C 0.615 177.388 176.600 0.288 0.000 1.008 356 E CA 1.314 57.809 56.400 0.159 0.000 0.810 356 E CB 0.310 30.039 29.700 0.048 0.000 0.739 356 E HN 0.682 nan 8.360 nan 0.000 0.456 357 E N -0.202 120.295 120.200 0.495 0.000 2.444 357 E HA -0.008 4.343 4.350 0.003 0.000 0.191 357 E C -0.245 176.436 176.600 0.135 0.000 1.041 357 E CA -0.082 56.475 56.400 0.262 0.000 0.883 357 E CB 0.103 29.918 29.700 0.192 0.000 1.024 357 E HN 0.265 nan 8.360 nan 0.000 0.470 358 H N 0.818 119.909 119.070 0.035 0.000 2.722 358 H HA 0.079 4.637 4.556 0.003 0.000 0.328 358 H C -0.802 174.508 175.328 -0.031 0.000 1.067 358 H CA -0.199 55.762 56.048 -0.145 0.000 1.447 358 H CB 0.109 29.816 29.762 -0.092 0.000 1.469 358 H HN -0.073 nan 8.280 nan 0.000 0.544 359 Y N 1.817 121.821 120.300 -0.492 0.000 2.468 359 Y HA 0.328 4.879 4.550 0.003 0.000 0.342 359 Y C 0.283 175.946 175.900 -0.395 0.000 1.021 359 Y CA -1.292 56.645 58.100 -0.272 0.000 1.079 359 Y CB 1.038 39.431 38.460 -0.112 0.000 1.226 359 Y HN 0.508 nan 8.280 nan 0.000 0.460 360 D N 1.597 122.029 120.400 0.053 0.000 2.305 360 D HA 0.255 4.896 4.640 0.003 0.000 0.206 360 D C 0.110 176.487 176.300 0.129 0.000 0.974 360 D CA 0.998 55.056 54.000 0.097 0.000 0.871 360 D CB 0.488 41.368 40.800 0.133 0.000 0.947 360 D HN 0.654 nan 8.370 nan 0.000 0.516 361 A N -0.067 122.860 122.820 0.179 0.000 2.574 361 A HA 0.706 5.028 4.320 0.003 0.000 0.297 361 A C -1.509 176.174 177.584 0.165 0.000 1.062 361 A CA -0.465 51.670 52.037 0.163 0.000 0.686 361 A CB 1.857 20.919 19.000 0.104 0.000 1.285 361 A HN 0.026 nan 8.150 nan 0.000 0.403 362 A N 1.781 124.695 122.820 0.156 0.000 2.355 362 A HA 0.787 5.109 4.320 0.003 0.000 0.317 362 A C -0.957 176.827 177.584 0.333 0.000 1.094 362 A CA -0.419 51.706 52.037 0.146 0.000 0.764 362 A CB 0.736 19.757 19.000 0.035 0.000 1.230 362 A HN 0.773 nan 8.150 nan 0.000 0.448 363 I N 2.971 123.690 120.570 0.249 0.000 2.447 363 I HA 0.320 4.491 4.170 0.003 0.000 0.287 363 I C -0.894 175.026 176.117 -0.328 0.000 1.023 363 I CA -0.496 60.780 61.300 -0.040 0.000 1.083 363 I CB 1.261 39.177 38.000 -0.140 0.000 1.245 363 I HN 0.611 nan 8.210 nan 0.000 0.434 364 L N 7.081 127.795 121.223 -0.848 0.000 2.289 364 L HA 0.608 4.949 4.340 0.003 0.000 0.285 364 L C -1.284 175.130 176.870 -0.759 0.000 1.049 364 L CA 0.210 54.445 54.840 -1.009 0.000 0.804 364 L CB 0.865 41.892 42.059 -1.720 0.000 1.195 364 L HN 0.224 nan 8.230 nan 0.000 0.428 365 F N 3.201 122.976 119.950 -0.291 0.000 2.443 365 F HA 0.695 5.224 4.527 0.003 0.000 0.335 365 F C 0.571 176.288 175.800 -0.138 0.000 1.104 365 F CA -0.391 57.512 58.000 -0.162 0.000 1.013 365 F CB 2.078 41.020 39.000 -0.096 0.000 1.136 365 F HN 0.501 nan 8.300 nan 0.000 0.470 366 T N 1.911 116.503 114.554 0.063 0.000 2.900 366 T HA 0.361 4.713 4.350 0.003 0.000 0.303 366 T C 0.537 175.274 174.700 0.062 0.000 1.142 366 T CA -0.668 61.448 62.100 0.026 0.000 1.007 366 T CB 1.379 70.217 68.868 -0.050 0.000 1.156 366 T HN 0.711 nan 8.240 nan 0.000 0.490 367 R N 1.074 121.604 120.500 0.050 0.000 2.297 367 R HA 0.151 4.492 4.340 0.003 0.000 0.197 367 R C 0.122 176.428 176.300 0.010 0.000 0.943 367 R CA -0.079 56.046 56.100 0.041 0.000 1.038 367 R CB 0.276 30.592 30.300 0.026 0.000 0.957 367 R HN 0.570 nan 8.270 nan 0.000 0.484 368 E N 2.001 122.198 120.200 -0.004 0.000 2.415 368 E HA -0.082 4.269 4.350 0.003 0.000 0.263 368 E C -0.425 176.167 176.600 -0.012 0.000 0.995 368 E CA 0.254 56.645 56.400 -0.016 0.000 0.915 368 E CB 0.494 30.177 29.700 -0.027 0.000 0.951 368 E HN -0.009 nan 8.360 nan 0.000 0.449 369 D N 3.570 123.963 120.400 -0.012 0.000 2.346 369 D HA 0.018 4.659 4.640 0.003 0.000 0.267 369 D C -0.331 175.960 176.300 -0.015 0.000 1.320 369 D CA -0.007 53.987 54.000 -0.009 0.000 0.951 369 D CB -0.072 40.722 40.800 -0.008 0.000 1.079 369 D HN 0.250 nan 8.370 nan 0.000 0.509 370 L N 3.426 124.640 121.223 -0.014 0.000 2.416 370 L HA 0.245 4.586 4.340 0.003 0.000 0.272 370 L C -0.075 176.783 176.870 -0.019 0.000 1.161 370 L CA -0.566 54.261 54.840 -0.022 0.000 0.845 370 L CB 0.832 42.877 42.059 -0.023 0.000 1.119 370 L HN 0.431 nan 8.230 nan 0.000 0.464 371 c N 2.711 121.290 118.600 -0.034 0.000 2.396 371 c HA 0.678 5.250 4.570 0.003 0.000 0.321 371 c C 0.862 174.909 174.090 -0.072 0.000 1.233 371 c CA -0.856 55.450 56.329 -0.038 0.000 1.440 371 c CB 0.564 43.050 42.510 -0.040 0.000 2.110 371 c HN 0.969 nan 8.230 nan 0.000 0.473 372 G N 0.569 109.335 108.800 -0.057 0.000 2.531 372 G HA2 0.280 4.241 3.960 0.003 0.000 0.281 372 G HA3 0.280 4.241 3.960 0.003 0.000 0.281 372 G C 0.733 175.523 174.900 -0.184 0.000 1.382 372 G CA -0.167 44.868 45.100 -0.109 0.000 1.045 372 G HN 0.860 nan 8.290 nan 0.000 0.533 373 H N -0.876 118.051 119.070 -0.237 0.000 2.489 373 H HA -0.050 4.507 4.556 0.002 0.000 0.293 373 H C 1.872 176.940 175.328 -0.433 0.000 1.066 373 H CA 1.446 57.262 56.048 -0.387 0.000 1.305 373 H CB 0.344 29.773 29.762 -0.555 0.000 1.386 373 H HN 0.471 nan 8.280 nan 0.000 0.551 374 H N -0.742 118.398 119.070 0.116 0.000 2.460 374 H HA 0.174 4.731 4.556 0.002 0.000 0.297 374 H C 1.092 176.447 175.328 0.043 0.000 1.023 374 H CA 0.908 57.002 56.048 0.076 0.000 1.321 374 H CB 0.785 30.591 29.762 0.073 0.000 1.455 374 H HN 0.271 nan 8.280 nan 0.000 0.539 375 S N -1.243 114.529 115.700 0.119 0.000 2.643 375 S HA 0.121 4.592 4.470 0.003 0.000 0.266 375 S C 0.022 174.643 174.600 0.036 0.000 1.130 375 S CA -0.411 57.830 58.200 0.067 0.000 0.817 375 S CB 0.781 64.024 63.200 0.072 0.000 1.107 375 S HN 0.184 nan 8.310 nan 0.000 0.471 376 c N 1.090 119.703 118.600 0.021 0.000 2.697 376 c HA 0.288 4.859 4.570 0.003 0.000 0.267 376 c C 1.577 175.677 174.090 0.016 0.000 1.278 376 c CA -0.001 56.334 56.329 0.010 0.000 1.708 376 c CB -1.817 40.695 42.510 0.002 0.000 1.860 376 c HN 0.842 nan 8.230 nan 0.000 0.589 377 D N 1.460 121.874 120.400 0.024 0.000 2.265 377 D HA -0.066 4.575 4.640 0.003 0.000 0.208 377 D C 1.109 177.421 176.300 0.020 0.000 0.977 377 D CA 0.969 54.982 54.000 0.022 0.000 0.871 377 D CB -0.339 40.473 40.800 0.021 0.000 0.925 377 D HN 0.455 nan 8.370 nan 0.000 0.485 378 T N 0.367 114.936 114.554 0.025 0.000 2.946 378 T HA 0.100 4.452 4.350 0.003 0.000 0.311 378 T C 1.499 176.209 174.700 0.016 0.000 1.063 378 T CA 0.038 62.153 62.100 0.024 0.000 1.139 378 T CB 1.121 70.009 68.868 0.034 0.000 0.994 378 T HN 0.015 nan 8.240 nan 0.000 0.547 379 L N 1.182 122.412 121.223 0.012 0.000 2.731 379 L HA 0.430 4.771 4.340 0.003 0.000 0.240 379 L C 1.187 178.065 176.870 0.013 0.000 1.120 379 L CA -0.188 54.663 54.840 0.019 0.000 0.913 379 L CB 0.291 42.371 42.059 0.035 0.000 1.213 379 L HN 0.915 nan 8.230 nan 0.000 0.515 380 G N 0.049 108.862 108.800 0.022 0.000 2.547 380 G HA2 0.549 4.511 3.960 0.003 0.000 0.291 380 G HA3 0.549 4.511 3.960 0.003 0.000 0.291 380 G C -1.877 173.073 174.900 0.083 0.000 1.471 380 G CA -0.395 44.725 45.100 0.034 0.000 0.798 380 G HN -0.172 nan 8.290 nan 0.000 0.504 381 M N 0.314 119.960 119.600 0.077 0.000 2.413 381 M HA 0.712 5.193 4.480 0.003 0.000 0.287 381 M C -1.428 174.931 176.300 0.097 0.000 1.186 381 M CA -0.585 54.773 55.300 0.096 0.000 0.927 381 M CB 2.238 34.868 32.600 0.051 0.000 1.715 381 M HN 1.571 nan 8.290 nan 0.000 0.478 382 A N 2.400 125.278 122.820 0.097 0.000 2.604 382 A HA 0.629 4.950 4.320 0.003 0.000 0.295 382 A C -1.696 175.894 177.584 0.010 0.000 1.067 382 A CA -0.820 51.269 52.037 0.086 0.000 0.683 382 A CB 1.406 20.495 19.000 0.148 0.000 1.281 382 A HN 0.742 nan 8.150 nan 0.000 0.407 383 D N 0.259 120.669 120.400 0.016 0.000 2.368 383 D HA 0.352 4.993 4.640 0.003 0.000 0.240 383 D C -0.137 176.140 176.300 -0.039 0.000 1.169 383 D CA 0.439 54.425 54.000 -0.024 0.000 0.906 383 D CB 1.182 41.981 40.800 -0.002 0.000 1.187 383 D HN 0.214 nan 8.370 nan 0.000 0.435 384 V N 0.756 120.621 119.914 -0.081 0.000 2.350 384 V HA 0.491 4.612 4.120 0.003 0.000 0.276 384 V C 1.154 177.217 176.094 -0.051 0.000 1.028 384 V CA 0.102 62.351 62.300 -0.086 0.000 0.860 384 V CB 0.782 32.512 31.823 -0.155 0.000 0.990 384 V HN 0.887 nan 8.190 nan 0.000 0.453 385 G N 4.127 112.901 108.800 -0.043 0.000 2.141 385 G HA2 -0.246 3.715 3.960 0.003 0.000 0.242 385 G HA3 -0.246 3.715 3.960 0.003 0.000 0.242 385 G C 0.514 175.544 174.900 0.218 0.000 0.982 385 G CA 0.345 45.506 45.100 0.102 0.000 0.662 385 G HN 1.033 nan 8.290 nan 0.000 0.527 386 T N -1.637 112.986 114.554 0.114 0.000 3.214 386 T HA 0.482 4.833 4.350 0.003 0.000 0.264 386 T C 1.938 176.712 174.700 0.122 0.000 1.012 386 T CA 0.412 62.569 62.100 0.095 0.000 0.901 386 T CB 0.365 69.256 68.868 0.038 0.000 1.070 386 T HN 0.387 nan 8.240 nan 0.000 0.561 387 I N 0.343 121.022 120.570 0.182 0.000 2.423 387 I HA -0.144 4.028 4.170 0.003 0.000 0.254 387 I C 1.092 177.301 176.117 0.152 0.000 1.151 387 I CA 0.998 62.394 61.300 0.160 0.000 1.421 387 I CB 0.091 38.192 38.000 0.168 0.000 1.079 387 I HN 0.404 nan 8.210 nan 0.000 0.431 388 c N 0.241 118.936 118.600 0.158 0.000 2.778 388 c HA 0.281 4.853 4.570 0.003 0.000 0.294 388 c C 0.853 174.993 174.090 0.084 0.000 1.331 388 c CA -0.364 56.035 56.329 0.116 0.000 1.741 388 c CB -1.130 41.440 42.510 0.100 0.000 2.106 388 c HN 0.262 nan 8.230 nan 0.000 0.603 389 S N 2.509 118.251 115.700 0.070 0.000 2.488 389 S HA 0.211 4.683 4.470 0.003 0.000 0.310 389 S C -1.660 172.953 174.600 0.023 0.000 1.093 389 S CA -0.463 57.756 58.200 0.033 0.000 1.129 389 S CB 0.994 64.199 63.200 0.007 0.000 0.989 389 S HN 0.241 nan 8.310 nan 0.000 0.479 390 P HA -0.186 nan 4.420 nan 0.000 0.217 390 P C 1.256 178.553 177.300 -0.005 0.000 1.151 390 P CA 1.154 64.300 63.100 0.077 0.000 0.849 390 P CB 0.244 32.043 31.700 0.166 0.000 0.787 391 E N -1.124 118.924 120.200 -0.254 0.000 2.153 391 E HA -0.153 4.199 4.350 0.003 0.000 0.194 391 E C 1.153 177.644 176.600 -0.183 0.000 0.988 391 E CA 0.808 56.906 56.400 -0.504 0.000 0.811 391 E CB 0.035 29.422 29.700 -0.521 0.000 0.746 391 E HN 0.120 nan 8.360 nan 0.000 0.466 392 R N -0.327 120.123 120.500 -0.083 0.000 2.596 392 R HA 0.158 4.499 4.340 0.003 0.000 0.369 392 R C 0.015 176.329 176.300 0.022 0.000 1.042 392 R CA 0.016 56.100 56.100 -0.025 0.000 1.120 392 R CB 0.869 31.154 30.300 -0.025 0.000 1.353 392 R HN -0.156 nan 8.270 nan 0.000 0.564 393 S N 1.420 117.145 115.700 0.041 0.000 3.170 393 S HA 0.333 4.805 4.470 0.003 0.000 0.257 393 S C -0.178 174.482 174.600 0.099 0.000 1.284 393 S CA -0.436 57.810 58.200 0.077 0.000 0.973 393 S CB -0.681 62.575 63.200 0.094 0.000 1.330 393 S HN 0.395 nan 8.310 nan 0.000 0.493 394 c N 1.528 120.194 118.600 0.110 0.000 3.285 394 c HA 0.994 5.565 4.570 0.003 0.000 0.325 394 c C -0.399 173.810 174.090 0.200 0.000 1.304 394 c CA -0.961 55.476 56.329 0.181 0.000 1.319 394 c CB 0.663 43.243 42.510 0.116 0.000 1.640 394 c HN 0.835 nan 8.230 nan 0.000 0.477 395 A N 0.525 123.499 122.820 0.256 0.000 2.594 395 A HA 0.951 5.273 4.320 0.003 0.000 0.295 395 A C -0.854 176.717 177.584 -0.022 0.000 1.071 395 A CA -0.103 52.003 52.037 0.115 0.000 0.685 395 A CB 1.285 20.321 19.000 0.061 0.000 1.285 395 A HN 2.480 nan 8.150 nan 0.000 0.405 396 V N -0.369 119.493 119.914 -0.087 0.000 2.604 396 V HA 0.878 5.000 4.120 0.003 0.000 0.305 396 V C -0.838 175.128 176.094 -0.213 0.000 1.043 396 V CA -0.760 61.400 62.300 -0.234 0.000 0.888 396 V CB 1.442 33.168 31.823 -0.162 0.000 0.995 396 V HN 0.687 nan 8.190 nan 0.000 0.429 397 I N 2.870 123.249 120.570 -0.319 0.000 2.545 397 I HA 0.522 4.694 4.170 0.003 0.000 0.292 397 I C -0.128 175.925 176.117 -0.106 0.000 1.040 397 I CA -0.333 60.831 61.300 -0.226 0.000 1.068 397 I CB 2.037 39.791 38.000 -0.411 0.000 1.251 397 I HN 0.962 nan 8.210 nan 0.000 0.424 398 E N 4.127 124.316 120.200 -0.019 0.000 2.130 398 E HA 0.100 4.451 4.350 0.003 0.000 0.284 398 E C -0.825 175.831 176.600 0.094 0.000 1.018 398 E CA -0.454 55.964 56.400 0.029 0.000 0.817 398 E CB 0.971 30.683 29.700 0.020 0.000 1.078 398 E HN 0.477 nan 8.360 nan 0.000 0.396 399 D N 4.245 124.731 120.400 0.144 0.000 2.435 399 D HA -0.039 4.602 4.640 0.003 0.000 0.230 399 D C 0.487 176.866 176.300 0.131 0.000 1.215 399 D CA -0.276 53.847 54.000 0.206 0.000 0.947 399 D CB 0.601 41.580 40.800 0.298 0.000 1.048 399 D HN 0.487 nan 8.370 nan 0.000 0.512 400 D N 2.760 123.216 120.400 0.093 0.000 2.347 400 D HA 0.023 4.665 4.640 0.003 0.000 0.213 400 D C 1.476 177.779 176.300 0.004 0.000 0.985 400 D CA 0.661 54.678 54.000 0.029 0.000 0.879 400 D CB -0.169 40.632 40.800 0.002 0.000 0.919 400 D HN 0.559 nan 8.370 nan 0.000 0.526 401 G N 0.086 108.927 108.800 0.067 0.000 2.176 401 G HA2 -0.272 3.689 3.960 0.003 0.000 0.253 401 G HA3 -0.272 3.689 3.960 0.003 0.000 0.253 401 G C 0.497 175.396 174.900 -0.001 0.000 0.979 401 G CA 0.528 45.669 45.100 0.068 0.000 0.641 401 G HN 0.421 nan 8.290 nan 0.000 0.530 402 L N -1.198 119.962 121.223 -0.104 0.000 2.666 402 L HA 0.508 4.849 4.340 0.003 0.000 0.184 402 L C 1.594 178.338 176.870 -0.209 0.000 1.092 402 L CA 1.558 56.237 54.840 -0.268 0.000 0.857 402 L CB -0.390 41.291 42.059 -0.631 0.000 1.281 402 L HN 0.214 nan 8.230 nan 0.000 0.489 403 H N -0.512 118.550 119.070 -0.013 0.000 2.594 403 H HA 0.459 5.016 4.556 0.002 0.000 0.279 403 H C 1.788 177.086 175.328 -0.051 0.000 1.042 403 H CA 0.437 56.460 56.048 -0.042 0.000 1.177 403 H CB 0.135 29.955 29.762 0.097 0.000 1.524 403 H HN 0.309 nan 8.280 nan 0.000 0.537 404 A N 1.296 124.157 122.820 0.068 0.000 1.917 404 A HA -0.182 4.140 4.320 0.003 0.000 0.219 404 A C 2.596 180.214 177.584 0.057 0.000 1.182 404 A CA 1.862 53.957 52.037 0.097 0.000 0.633 404 A CB -0.652 18.426 19.000 0.130 0.000 0.819 404 A HN 0.406 nan 8.150 nan 0.000 0.448 405 A N -1.123 121.642 122.820 -0.091 0.000 1.933 405 A HA -0.032 4.290 4.320 0.003 0.000 0.218 405 A C 2.067 179.694 177.584 0.070 0.000 1.175 405 A CA 1.375 53.363 52.037 -0.083 0.000 0.628 405 A CB -0.772 18.095 19.000 -0.223 0.000 0.814 405 A HN 0.578 nan 8.150 nan 0.000 0.444 406 F N 0.266 120.238 119.950 0.035 0.000 2.146 406 F HA -0.160 4.368 4.527 0.002 0.000 0.298 406 F C 2.792 178.612 175.800 0.034 0.000 1.096 406 F CA 1.141 59.137 58.000 -0.007 0.000 1.275 406 F CB -0.578 38.386 39.000 -0.060 0.000 1.008 406 F HN 0.164 nan 8.300 nan 0.000 0.480 407 T N 0.123 114.820 114.554 0.238 0.000 2.684 407 T HA -0.173 4.179 4.350 0.003 0.000 0.267 407 T C 2.102 176.908 174.700 0.176 0.000 1.036 407 T CA 1.321 63.513 62.100 0.154 0.000 1.148 407 T CB -0.691 68.241 68.868 0.105 0.000 0.863 407 T HN 0.016 nan 8.240 nan 0.000 0.436 408 V N 1.943 121.956 119.914 0.165 0.000 2.252 408 V HA -0.256 3.866 4.120 0.003 0.000 0.249 408 V C 2.937 179.182 176.094 0.252 0.000 1.056 408 V CA 1.948 64.347 62.300 0.165 0.000 1.022 408 V CB -1.328 30.606 31.823 0.185 0.000 0.641 408 V HN 0.574 nan 8.190 nan 0.000 0.445 409 A N -0.849 122.159 122.820 0.314 0.000 1.902 409 A HA -0.307 4.015 4.320 0.003 0.000 0.217 409 A C 2.099 179.938 177.584 0.425 0.000 1.181 409 A CA 2.343 54.655 52.037 0.458 0.000 0.623 409 A CB -0.887 18.289 19.000 0.293 0.000 0.818 409 A HN 0.789 nan 8.150 nan 0.000 0.443 410 H N -0.522 118.648 119.070 0.168 0.000 2.353 410 H HA -0.084 4.474 4.556 0.003 0.000 0.300 410 H C 1.971 177.318 175.328 0.032 0.000 1.090 410 H CA 1.777 57.866 56.048 0.069 0.000 1.327 410 H CB 0.150 29.920 29.762 0.013 0.000 1.383 410 H HN 0.388 nan 8.280 nan 0.000 0.508 411 E N 0.463 120.830 120.200 0.278 0.000 2.107 411 E HA -0.106 4.245 4.350 0.003 0.000 0.191 411 E C 2.504 179.202 176.600 0.163 0.000 0.982 411 E CA 0.852 57.397 56.400 0.243 0.000 0.809 411 E CB -0.116 29.706 29.700 0.204 0.000 0.756 411 E HN 0.617 nan 8.360 nan 0.000 0.459 412 I N 1.065 121.733 120.570 0.163 0.000 2.264 412 I HA -0.203 3.969 4.170 0.003 0.000 0.248 412 I C 2.443 178.621 176.117 0.102 0.000 1.111 412 I CA 1.260 62.628 61.300 0.113 0.000 1.382 412 I CB -0.577 37.465 38.000 0.070 0.000 1.060 412 I HN 0.113 nan 8.210 nan 0.000 0.418 413 G N 0.156 109.057 108.800 0.167 0.000 2.446 413 G HA2 -0.270 3.691 3.960 0.003 0.000 0.217 413 G HA3 -0.270 3.691 3.960 0.003 0.000 0.217 413 G C 1.497 176.316 174.900 -0.135 0.000 1.168 413 G CA 0.759 45.864 45.100 0.008 0.000 0.771 413 G HN 0.338 nan 8.290 nan 0.000 0.551 414 H N 0.598 119.613 119.070 -0.090 0.000 2.319 414 H HA -0.019 4.538 4.556 0.002 0.000 0.297 414 H C 2.785 178.027 175.328 -0.143 0.000 1.097 414 H CA 1.241 57.214 56.048 -0.126 0.000 1.285 414 H CB -0.587 29.141 29.762 -0.058 0.000 1.368 414 H HN 0.268 nan 8.280 nan 0.000 0.495 415 L N 0.275 121.522 121.223 0.041 0.000 2.127 415 L HA -0.175 4.167 4.340 0.003 0.000 0.211 415 L C 2.078 178.858 176.870 -0.149 0.000 1.089 415 L CA 0.755 55.590 54.840 -0.009 0.000 0.757 415 L CB -0.394 41.688 42.059 0.038 0.000 0.899 415 L HN 0.146 nan 8.230 nan 0.000 0.434 416 L N -0.067 120.977 121.223 -0.298 0.000 2.675 416 L HA 0.096 4.438 4.340 0.003 0.000 0.239 416 L C 1.300 177.331 176.870 -1.398 0.000 1.151 416 L CA 0.481 54.880 54.840 -0.736 0.000 0.905 416 L CB -0.504 41.325 42.059 -0.383 0.000 1.057 416 L HN 0.482 nan 8.230 nan 0.000 0.435 417 G N -0.083 108.194 108.800 -0.872 0.000 2.132 417 G HA2 -0.244 3.718 3.960 0.003 0.000 0.234 417 G HA3 -0.244 3.718 3.960 0.003 0.000 0.234 417 G C 0.104 174.819 174.900 -0.308 0.000 0.989 417 G CA -0.402 44.331 45.100 -0.611 0.000 0.676 417 G HN 0.222 nan 8.290 nan 0.000 0.522 418 L N 1.312 122.391 121.223 -0.240 0.000 2.326 418 L HA 0.593 4.934 4.340 0.003 0.000 0.278 418 L C 0.816 177.652 176.870 -0.057 0.000 1.092 418 L CA -0.559 54.197 54.840 -0.140 0.000 0.810 418 L CB 1.499 43.457 42.059 -0.168 0.000 1.153 418 L HN 0.145 nan 8.230 nan 0.000 0.439 419 S N -0.149 115.515 115.700 -0.060 0.000 2.730 419 S HA 0.347 4.818 4.470 0.003 0.000 0.284 419 S C -0.331 174.312 174.600 0.072 0.000 1.153 419 S CA -0.682 57.488 58.200 -0.051 0.000 0.995 419 S CB 0.683 63.824 63.200 -0.099 0.000 1.058 419 S HN 0.483 nan 8.310 nan 0.000 0.552 420 H N 0.938 120.108 119.070 0.167 0.000 2.848 420 H HA 0.053 4.610 4.556 0.002 0.000 0.341 420 H C 0.422 175.830 175.328 0.133 0.000 1.060 420 H CA -0.463 55.672 56.048 0.146 0.000 1.444 420 H CB 0.478 30.346 29.762 0.176 0.000 1.446 420 H HN 0.544 nan 8.280 nan 0.000 0.583 421 D N 1.657 122.191 120.400 0.223 0.000 2.221 421 D HA -0.153 4.488 4.640 0.003 0.000 0.204 421 D C 1.135 177.515 176.300 0.133 0.000 0.982 421 D CA 1.241 55.325 54.000 0.139 0.000 0.857 421 D CB -0.085 40.755 40.800 0.067 0.000 0.934 421 D HN 0.700 nan 8.370 nan 0.000 0.475 422 D N 0.057 120.542 120.400 0.140 0.000 2.325 422 D HA -0.037 4.605 4.640 0.003 0.000 0.225 422 D C 0.395 176.778 176.300 0.138 0.000 1.096 422 D CA -0.086 53.977 54.000 0.106 0.000 0.844 422 D CB -0.317 40.516 40.800 0.055 0.000 0.925 422 D HN 0.012 nan 8.370 nan 0.000 0.513 423 S N -0.450 115.369 115.700 0.198 0.000 2.617 423 S HA 0.174 4.646 4.470 0.003 0.000 0.269 423 S C 1.131 175.835 174.600 0.173 0.000 1.292 423 S CA -0.793 57.527 58.200 0.199 0.000 1.010 423 S CB 2.715 66.061 63.200 0.244 0.000 0.944 423 S HN 0.028 nan 8.310 nan 0.000 0.536 424 K N 0.160 120.649 120.400 0.148 0.000 2.074 424 K HA -0.189 4.133 4.320 0.003 0.000 0.209 424 K C 1.793 178.483 176.600 0.149 0.000 1.048 424 K CA 1.698 58.057 56.287 0.120 0.000 0.926 424 K CB -0.426 32.134 32.500 0.099 0.000 0.713 424 K HN 0.701 nan 8.250 nan 0.000 0.444 425 F N 1.139 121.128 119.950 0.064 0.000 2.091 425 F HA -0.326 4.203 4.527 0.002 0.000 0.299 425 F C 2.175 178.053 175.800 0.130 0.000 1.103 425 F CA 1.788 59.834 58.000 0.076 0.000 1.228 425 F CB -0.567 38.480 39.000 0.077 0.000 0.984 425 F HN 0.106 nan 8.300 nan 0.000 0.477 426 c N 0.495 119.239 118.600 0.239 0.000 2.466 426 c HA -0.093 4.479 4.570 0.003 0.000 0.278 426 c C 2.669 176.856 174.090 0.161 0.000 1.288 426 c CA 1.067 57.536 56.329 0.233 0.000 1.722 426 c CB -1.075 41.595 42.510 0.267 0.000 2.017 426 c HN 0.534 nan 8.230 nan 0.000 0.488 427 E N 0.649 120.910 120.200 0.101 0.000 2.051 427 E HA -0.180 4.172 4.350 0.003 0.000 0.192 427 E C 2.129 178.727 176.600 -0.002 0.000 0.991 427 E CA 1.027 57.463 56.400 0.060 0.000 0.799 427 E CB -0.211 29.521 29.700 0.054 0.000 0.748 427 E HN 0.669 nan 8.360 nan 0.000 0.449 428 E N 0.054 120.225 120.200 -0.049 0.000 2.152 428 E HA -0.090 4.262 4.350 0.003 0.000 0.192 428 E C 2.062 178.533 176.600 -0.214 0.000 0.983 428 E CA 1.117 57.456 56.400 -0.102 0.000 0.818 428 E CB 0.022 29.673 29.700 -0.082 0.000 0.758 428 E HN 0.211 nan 8.360 nan 0.000 0.467 429 T N 0.131 114.461 114.554 -0.372 0.000 2.896 429 T HA -0.022 4.330 4.350 0.003 0.000 0.263 429 T C 1.185 175.417 174.700 -0.779 0.000 1.050 429 T CA 0.855 62.524 62.100 -0.719 0.000 1.140 429 T CB -0.078 68.083 68.868 -1.178 0.000 0.877 429 T HN 0.093 nan 8.240 nan 0.000 0.457 430 F N 0.528 120.406 119.950 -0.120 0.000 2.706 430 F HA 0.491 5.019 4.527 0.002 0.000 0.313 430 F C 1.620 177.395 175.800 -0.042 0.000 1.096 430 F CA -0.123 57.834 58.000 -0.071 0.000 1.219 430 F CB 0.466 39.430 39.000 -0.060 0.000 1.051 430 F HN 0.358 nan 8.300 nan 0.000 0.568 431 G N 0.659 109.498 108.800 0.065 0.000 2.484 431 G HA2 -0.236 3.726 3.960 0.003 0.000 0.225 431 G HA3 -0.236 3.726 3.960 0.003 0.000 0.225 431 G C -0.105 174.828 174.900 0.054 0.000 1.250 431 G CA -0.519 44.607 45.100 0.044 0.000 0.926 431 G HN 0.565 nan 8.290 nan 0.000 0.581 432 S N -0.201 115.524 115.700 0.042 0.000 2.546 432 S HA 0.417 4.888 4.470 0.003 0.000 0.290 432 S C 0.755 175.379 174.600 0.041 0.000 1.290 432 S CA 1.128 59.348 58.200 0.033 0.000 1.069 432 S CB 1.095 64.308 63.200 0.021 0.000 0.846 432 S HN 2.194 nan 8.310 nan 0.000 0.495 433 T N 1.724 116.301 114.554 0.037 0.000 2.934 433 T HA 0.027 4.378 4.350 0.003 0.000 0.306 433 T C -0.114 174.597 174.700 0.018 0.000 1.042 433 T CA 0.005 62.128 62.100 0.038 0.000 1.145 433 T CB -0.074 68.816 68.868 0.037 0.000 0.982 433 T HN 0.793 nan 8.240 nan 0.000 0.544 434 E N 3.942 124.149 120.200 0.012 0.000 2.109 434 E HA 0.206 4.557 4.350 0.003 0.000 0.278 434 E C -0.483 176.099 176.600 -0.029 0.000 0.954 434 E CA -0.850 55.544 56.400 -0.011 0.000 0.779 434 E CB 0.578 30.268 29.700 -0.017 0.000 1.093 434 E HN 0.698 nan 8.360 nan 0.000 0.401 435 D N 2.887 123.261 120.400 -0.043 0.000 2.387 435 D HA 0.169 4.811 4.640 0.003 0.000 0.255 435 D C -0.026 176.215 176.300 -0.098 0.000 1.081 435 D CA -0.379 53.583 54.000 -0.064 0.000 0.994 435 D CB 1.068 41.835 40.800 -0.056 0.000 1.127 435 D HN 0.423 nan 8.370 nan 0.000 0.513 436 K N -0.564 119.758 120.400 -0.130 0.000 3.160 436 K HA -0.160 4.162 4.320 0.003 0.000 0.280 436 K C -0.244 176.212 176.600 -0.240 0.000 1.154 436 K CA 0.693 56.870 56.287 -0.183 0.000 0.822 436 K CB -0.552 31.853 32.500 -0.158 0.000 1.239 436 K HN 0.276 nan 8.250 nan 0.000 0.489 437 R N -0.014 120.353 120.500 -0.222 0.000 2.828 437 R HA 0.346 4.688 4.340 0.003 0.000 0.264 437 R C 1.308 177.426 176.300 -0.303 0.000 1.022 437 R CA -0.883 55.050 56.100 -0.278 0.000 1.021 437 R CB 0.299 30.500 30.300 -0.165 0.000 1.163 437 R HN -0.033 nan 8.270 nan 0.000 0.494 438 L N 0.763 121.717 121.223 -0.448 0.000 2.201 438 L HA -0.052 4.290 4.340 0.003 0.000 0.212 438 L C 1.575 178.419 176.870 -0.044 0.000 1.105 438 L CA 1.115 55.704 54.840 -0.418 0.000 0.775 438 L CB -0.095 41.446 42.059 -0.862 0.000 0.913 438 L HN 0.357 nan 8.230 nan 0.000 0.440 439 M N -0.958 118.633 119.600 -0.014 0.000 2.563 439 M HA 0.083 4.564 4.480 0.003 0.000 0.231 439 M C 1.011 177.409 176.300 0.163 0.000 1.136 439 M CA 0.180 55.495 55.300 0.024 0.000 1.026 439 M CB -0.839 31.760 32.600 -0.001 0.000 1.597 439 M HN 0.013 nan 8.290 nan 0.000 0.495 440 S N 1.289 117.032 115.700 0.071 0.000 2.552 440 S HA 0.020 4.492 4.470 0.003 0.000 0.289 440 S C 1.472 176.042 174.600 -0.050 0.000 1.304 440 S CA 0.336 58.538 58.200 0.004 0.000 1.063 440 S CB 0.584 63.738 63.200 -0.076 0.000 0.848 440 S HN 0.587 nan 8.310 nan 0.000 0.499 441 S N 4.495 120.053 115.700 -0.236 0.000 2.474 441 S HA 0.100 4.572 4.470 0.003 0.000 0.235 441 S C 0.414 174.847 174.600 -0.278 0.000 0.997 441 S CA 0.409 58.310 58.200 -0.499 0.000 0.949 441 S CB -0.512 62.337 63.200 -0.585 0.000 0.766 441 S HN 0.663 nan 8.310 nan 0.000 0.517 442 I N 1.494 121.950 120.570 -0.189 0.000 2.478 442 I HA 0.346 4.518 4.170 0.003 0.000 0.287 442 I C -0.515 175.505 176.117 -0.161 0.000 1.042 442 I CA -0.659 60.550 61.300 -0.151 0.000 1.067 442 I CB 2.113 40.051 38.000 -0.103 0.000 1.233 442 I HN 0.136 nan 8.210 nan 0.000 0.431 443 L N 6.206 127.320 121.223 -0.182 0.000 2.433 443 L HA 0.163 4.504 4.340 0.003 0.000 0.275 443 L C 0.603 177.360 176.870 -0.189 0.000 1.128 443 L CA 0.730 55.434 54.840 -0.227 0.000 0.875 443 L CB 1.027 42.911 42.059 -0.291 0.000 1.171 443 L HN 0.803 nan 8.230 nan 0.000 0.463 444 T N 2.106 116.548 114.554 -0.187 0.000 3.535 444 T HA 0.173 4.524 4.350 0.003 0.000 0.223 444 T C 0.189 174.791 174.700 -0.163 0.000 0.933 444 T CA 0.518 62.533 62.100 -0.142 0.000 1.445 444 T CB 0.459 69.258 68.868 -0.114 0.000 1.286 444 T HN 0.765 nan 8.240 nan 0.000 0.436 445 S N 0.053 115.641 115.700 -0.188 0.000 2.651 445 S HA 0.720 5.191 4.470 0.003 0.000 0.279 445 S C -1.701 172.708 174.600 -0.318 0.000 1.148 445 S CA -0.957 57.118 58.200 -0.209 0.000 0.837 445 S CB 1.484 64.614 63.200 -0.118 0.000 1.138 445 S HN 0.185 nan 8.310 nan 0.000 0.478 446 I N 2.090 122.419 120.570 -0.401 0.000 2.389 446 I HA 0.371 4.542 4.170 0.003 0.000 0.288 446 I C -0.371 175.555 176.117 -0.318 0.000 0.999 446 I CA -0.403 60.604 61.300 -0.489 0.000 1.129 446 I CB 1.407 38.888 38.000 -0.865 0.000 1.288 446 I HN 0.841 nan 8.210 nan 0.000 0.444 447 D N 5.423 125.657 120.400 -0.277 0.000 2.389 447 D HA 0.126 4.767 4.640 0.003 0.000 0.263 447 D C 1.017 177.168 176.300 -0.248 0.000 1.255 447 D CA 0.169 54.042 54.000 -0.210 0.000 0.914 447 D CB 1.389 42.080 40.800 -0.183 0.000 1.116 447 D HN 0.674 nan 8.370 nan 0.000 0.502 448 A N 3.291 126.010 122.820 -0.168 0.000 2.067 448 A HA -0.114 4.207 4.320 0.003 0.000 0.219 448 A C 2.116 179.613 177.584 -0.146 0.000 1.158 448 A CA 0.987 52.936 52.037 -0.148 0.000 0.661 448 A CB -0.038 18.936 19.000 -0.044 0.000 0.801 448 A HN 0.509 nan 8.150 nan 0.000 0.452 449 S N -1.415 114.224 115.700 -0.102 0.000 2.527 449 S HA 0.085 4.556 4.470 0.003 0.000 0.222 449 S C 0.774 175.314 174.600 -0.100 0.000 0.985 449 S CA 0.596 58.797 58.200 0.003 0.000 0.921 449 S CB -0.174 63.038 63.200 0.020 0.000 0.772 449 S HN 0.497 nan 8.310 nan 0.000 0.529 450 K N 0.855 121.063 120.400 -0.320 0.000 2.956 450 K HA 0.209 4.530 4.320 0.003 0.000 0.239 450 K C -2.797 173.548 176.600 -0.425 0.000 1.253 450 K CA -1.032 55.044 56.287 -0.352 0.000 0.963 450 K CB 1.308 33.743 32.500 -0.108 0.000 1.297 450 K HN -0.006 nan 8.250 nan 0.000 0.566 451 P HA -0.032 nan 4.420 nan 0.000 0.236 451 P C -0.638 176.170 177.300 -0.820 0.000 1.177 451 P CA 0.437 63.078 63.100 -0.765 0.000 0.773 451 P CB 0.122 31.249 31.700 -0.955 0.000 0.878 452 W N 0.907 122.059 121.300 -0.246 0.000 2.632 452 W HA 0.389 5.050 4.660 0.002 0.000 0.328 452 W C 0.735 177.164 176.519 -0.150 0.000 1.044 452 W CA -0.725 56.506 57.345 -0.190 0.000 1.225 452 W CB 1.046 30.405 29.460 -0.168 0.000 1.396 452 W HN -0.238 nan 8.180 nan 0.000 0.499 453 S N 1.099 116.862 115.700 0.106 0.000 2.624 453 S HA 0.182 4.654 4.470 0.003 0.000 0.263 453 S C 1.208 175.776 174.600 -0.053 0.000 1.287 453 S CA -0.486 57.714 58.200 -0.001 0.000 0.990 453 S CB 1.524 64.707 63.200 -0.028 0.000 0.950 453 S HN 0.548 nan 8.310 nan 0.000 0.561 454 K N 0.265 120.589 120.400 -0.125 0.000 2.057 454 K HA -0.087 4.235 4.320 0.003 0.000 0.207 454 K C 2.256 178.526 176.600 -0.551 0.000 1.049 454 K CA 1.794 57.938 56.287 -0.239 0.000 0.931 454 K CB -1.259 31.129 32.500 -0.187 0.000 0.714 454 K HN 0.712 nan 8.250 nan 0.000 0.440 455 c N 0.481 118.684 118.600 -0.661 0.000 2.398 455 c HA -0.175 4.397 4.570 0.003 0.000 0.276 455 c C 2.476 176.341 174.090 -0.375 0.000 1.222 455 c CA 1.977 57.787 56.329 -0.866 0.000 1.746 455 c CB -1.280 41.063 42.510 -0.278 0.000 2.039 455 c HN 0.655 nan 8.230 nan 0.000 0.470 456 T N 0.851 115.303 114.554 -0.170 0.000 2.607 456 T HA -0.196 4.155 4.350 0.003 0.000 0.267 456 T C 1.995 176.608 174.700 -0.145 0.000 1.049 456 T CA 2.548 64.588 62.100 -0.100 0.000 1.162 456 T CB -0.543 68.328 68.868 0.004 0.000 0.863 456 T HN 0.859 nan 8.240 nan 0.000 0.424 457 S N 2.039 117.651 115.700 -0.146 0.000 2.356 457 S HA -0.023 4.449 4.470 0.003 0.000 0.223 457 S C 2.445 177.000 174.600 -0.075 0.000 1.032 457 S CA 1.079 59.209 58.200 -0.116 0.000 1.005 457 S CB -0.774 62.382 63.200 -0.072 0.000 0.867 457 S HN 0.522 nan 8.310 nan 0.000 0.449 458 A N 1.766 124.517 122.820 -0.114 0.000 1.933 458 A HA -0.021 4.300 4.320 0.003 0.000 0.218 458 A C 2.419 180.069 177.584 0.109 0.000 1.175 458 A CA 2.028 54.069 52.037 0.007 0.000 0.628 458 A CB -1.583 17.426 19.000 0.014 0.000 0.814 458 A HN 0.569 nan 8.150 nan 0.000 0.444 459 T N -0.249 114.357 114.554 0.087 0.000 2.777 459 T HA -0.058 4.294 4.350 0.003 0.000 0.266 459 T C 1.827 176.615 174.700 0.147 0.000 1.040 459 T CA 1.403 63.617 62.100 0.190 0.000 1.141 459 T CB -0.279 68.713 68.868 0.207 0.000 0.868 459 T HN 0.390 nan 8.240 nan 0.000 0.444 460 I N 0.840 121.438 120.570 0.046 0.000 2.439 460 I HA -0.159 4.013 4.170 0.003 0.000 0.251 460 I C 2.429 178.632 176.117 0.144 0.000 1.139 460 I CA 1.033 62.365 61.300 0.054 0.000 1.438 460 I CB -0.147 37.799 38.000 -0.091 0.000 1.085 460 I HN 0.218 nan 8.210 nan 0.000 0.427 461 T N 0.360 114.971 114.554 0.096 0.000 2.684 461 T HA -0.225 4.127 4.350 0.003 0.000 0.267 461 T C 1.656 176.434 174.700 0.130 0.000 1.036 461 T CA 1.788 63.948 62.100 0.100 0.000 1.148 461 T CB -0.284 68.627 68.868 0.073 0.000 0.863 461 T HN 0.467 nan 8.240 nan 0.000 0.436 462 E N 0.102 120.401 120.200 0.165 0.000 2.106 462 E HA -0.074 4.277 4.350 0.003 0.000 0.192 462 E C 1.887 178.609 176.600 0.203 0.000 0.984 462 E CA 0.795 57.296 56.400 0.169 0.000 0.806 462 E CB -0.278 29.543 29.700 0.201 0.000 0.750 462 E HN 0.478 nan 8.360 nan 0.000 0.458 463 F N 1.563 121.579 119.950 0.110 0.000 2.102 463 F HA -0.182 4.346 4.527 0.003 0.000 0.298 463 F C 1.912 177.778 175.800 0.109 0.000 1.105 463 F CA 1.362 59.456 58.000 0.158 0.000 1.239 463 F CB -0.058 39.009 39.000 0.111 0.000 0.991 463 F HN -0.097 nan 8.300 nan 0.000 0.474 464 L N -0.267 121.072 121.223 0.195 0.000 2.056 464 L HA -0.191 4.150 4.340 0.003 0.000 0.207 464 L C 2.136 178.981 176.870 -0.043 0.000 1.078 464 L CA 1.321 56.194 54.840 0.056 0.000 0.749 464 L CB -0.867 41.266 42.059 0.124 0.000 0.901 464 L HN 0.045 nan 8.230 nan 0.000 0.433 465 D N 0.203 120.598 120.400 -0.007 0.000 2.149 465 D HA -0.186 4.456 4.640 0.003 0.000 0.198 465 D C 1.638 177.873 176.300 -0.108 0.000 0.990 465 D CA 1.211 55.190 54.000 -0.036 0.000 0.839 465 D CB -0.224 40.577 40.800 0.003 0.000 0.948 465 D HN 0.253 nan 8.370 nan 0.000 0.460 466 D N -0.960 119.341 120.400 -0.165 0.000 2.348 466 D HA 0.073 4.714 4.640 0.003 0.000 0.216 466 D C 1.517 177.478 176.300 -0.564 0.000 0.970 466 D CA 1.105 54.908 54.000 -0.329 0.000 0.889 466 D CB 0.166 40.769 40.800 -0.330 0.000 0.912 466 D HN 0.333 nan 8.370 nan 0.000 0.524 467 G N -0.058 108.467 108.800 -0.458 0.000 2.159 467 G HA2 -0.289 3.673 3.960 0.003 0.000 0.227 467 G HA3 -0.289 3.673 3.960 0.003 0.000 0.227 467 G C 0.634 175.283 174.900 -0.419 0.000 0.986 467 G CA 0.082 44.958 45.100 -0.373 0.000 0.651 467 G HN 0.474 nan 8.290 nan 0.000 0.523 468 H N -0.112 118.663 119.070 -0.492 0.000 2.551 468 H HA 0.352 4.909 4.556 0.003 0.000 0.266 468 H C 2.227 177.265 175.328 -0.484 0.000 0.977 468 H CA 0.796 56.434 56.048 -0.684 0.000 1.163 468 H CB 0.661 29.578 29.762 -1.409 0.000 1.381 468 H HN 0.399 nan 8.280 nan 0.000 0.581 469 G N -0.728 107.960 108.800 -0.186 0.000 3.993 469 G HA2 -0.014 3.948 3.960 0.003 0.000 0.294 469 G HA3 -0.014 3.948 3.960 0.003 0.000 0.294 469 G C 0.439 175.362 174.900 0.039 0.000 1.043 469 G CA -0.379 44.766 45.100 0.075 0.000 0.839 469 G HN 0.363 nan 8.290 nan 0.000 0.516 470 N N 0.048 118.741 118.700 -0.012 0.000 2.409 470 N HA -0.087 4.654 4.740 0.003 0.000 0.179 470 N C 2.314 177.834 175.510 0.016 0.000 1.032 470 N CA 1.052 54.096 53.050 -0.009 0.000 0.898 470 N CB -0.012 38.450 38.487 -0.041 0.000 0.971 470 N HN 0.507 nan 8.380 nan 0.000 0.441 471 c N -0.043 118.579 118.600 0.038 0.000 2.466 471 c HA 0.123 4.695 4.570 0.003 0.000 0.283 471 c C 1.727 175.862 174.090 0.075 0.000 1.472 471 c CA -0.197 56.167 56.329 0.058 0.000 1.765 471 c CB -1.611 40.953 42.510 0.090 0.000 1.724 471 c HN 0.328 nan 8.230 nan 0.000 0.560 472 L N -0.219 121.048 121.223 0.072 0.000 2.607 472 L HA 0.246 4.587 4.340 0.003 0.000 0.228 472 L C 2.236 179.144 176.870 0.062 0.000 1.123 472 L CA 0.082 54.968 54.840 0.076 0.000 0.890 472 L CB -0.312 41.797 42.059 0.084 0.000 1.103 472 L HN 0.303 nan 8.230 nan 0.000 0.468 473 L N 0.039 121.288 121.223 0.045 0.000 2.240 473 L HA -0.052 4.289 4.340 0.003 0.000 0.211 473 L C 0.762 177.649 176.870 0.029 0.000 1.106 473 L CA 0.403 55.262 54.840 0.031 0.000 0.793 473 L CB -0.247 41.820 42.059 0.014 0.000 0.927 473 L HN 0.405 nan 8.230 nan 0.000 0.446 474 D N 1.049 121.468 120.400 0.032 0.000 2.343 474 D HA 0.066 4.708 4.640 0.003 0.000 0.255 474 D C 0.302 176.629 176.300 0.045 0.000 1.187 474 D CA 0.034 54.052 54.000 0.030 0.000 0.875 474 D CB 1.490 42.306 40.800 0.026 0.000 1.136 474 D HN 0.185 nan 8.370 nan 0.000 0.469 475 L N 2.178 123.424 121.223 0.038 0.000 3.066 475 L HA 0.182 4.524 4.340 0.003 0.000 0.265 475 L C -1.202 175.695 176.870 0.044 0.000 1.232 475 L CA -0.881 53.989 54.840 0.049 0.000 1.031 475 L CB 0.255 42.340 42.059 0.044 0.000 1.379 475 L HN 0.290 nan 8.230 nan 0.000 0.563 476 P HA -0.073 nan 4.420 nan 0.000 0.231 476 P C 0.699 178.024 177.300 0.041 0.000 1.168 476 P CA 0.458 63.578 63.100 0.034 0.000 0.779 476 P CB 0.228 31.945 31.700 0.027 0.000 0.844 477 R N 1.745 122.276 120.500 0.051 0.000 2.539 477 R HA 0.150 4.492 4.340 0.003 0.000 0.275 477 R C 0.553 176.885 176.300 0.053 0.000 1.077 477 R CA -0.403 55.730 56.100 0.055 0.000 1.097 477 R CB 0.575 30.915 30.300 0.067 0.000 1.018 477 R HN 0.035 nan 8.270 nan 0.000 0.483 478 K N 3.465 123.894 120.400 0.049 0.000 2.237 478 K HA 0.057 4.379 4.320 0.003 0.000 0.270 478 K C -0.416 176.213 176.600 0.049 0.000 1.015 478 K CA -0.531 55.785 56.287 0.048 0.000 0.949 478 K CB 0.693 33.217 32.500 0.041 0.000 0.976 478 K HN 0.591 nan 8.250 nan 0.000 0.472 479 Q N 1.378 121.209 119.800 0.051 0.000 2.421 479 Q HA 0.228 4.570 4.340 0.003 0.000 0.255 479 Q C -0.245 175.777 176.000 0.037 0.000 1.013 479 Q CA -0.570 55.261 55.803 0.046 0.000 0.895 479 Q CB 0.579 29.348 28.738 0.051 0.000 1.271 479 Q HN 0.610 nan 8.270 nan 0.000 0.460 480 I N 0.000 120.588 120.570 0.030 0.000 2.984 480 I HA 0.000 4.172 4.170 0.003 0.000 0.288 480 I CA 0.000 61.311 61.300 0.019 0.000 1.566 480 I CB 0.000 38.005 38.000 0.008 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494