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 3g6g_1_A DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GXXXXXXXXX XXXXXGAKFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.605 177.584 0.034 0.000 1.274 256 A CA 0.000 52.053 52.037 0.027 0.000 0.836 256 A CB 0.000 19.014 19.000 0.023 0.000 0.831 257 K N 0.465 120.890 120.400 0.042 0.000 2.210 257 K HA 0.583 4.914 4.320 0.018 0.000 0.256 257 K C -1.210 175.432 176.600 0.070 0.000 0.854 257 K CA -0.537 55.783 56.287 0.056 0.000 0.706 257 K CB 0.511 33.047 32.500 0.060 0.000 1.474 257 K HN 0.656 nan 8.250 nan 0.000 0.371 258 D N 0.410 120.870 120.400 0.100 0.000 2.400 258 D HA 0.208 4.859 4.640 0.018 0.000 0.238 258 D C 0.304 176.667 176.300 0.106 0.000 1.157 258 D CA 0.719 54.803 54.000 0.140 0.000 0.889 258 D CB 1.159 42.103 40.800 0.240 0.000 1.199 258 D HN 0.541 nan 8.370 nan 0.000 0.436 259 A N 1.622 124.476 122.820 0.055 0.000 2.209 259 A HA -0.107 4.224 4.320 0.018 0.000 0.212 259 A C 1.631 179.153 177.584 -0.103 0.000 1.158 259 A CA 0.505 52.510 52.037 -0.054 0.000 0.742 259 A CB -0.583 18.332 19.000 -0.142 0.000 0.790 259 A HN 0.709 nan 8.150 nan 0.000 0.472 260 W N 0.609 121.932 121.300 0.040 0.000 2.518 260 W HA 0.085 4.755 4.660 0.016 0.000 0.273 260 W C 0.776 177.309 176.519 0.024 0.000 1.247 260 W CA 0.022 57.387 57.345 0.033 0.000 1.288 260 W CB 0.267 29.739 29.460 0.020 0.000 1.107 260 W HN 0.139 nan 8.180 nan 0.000 0.586 261 E N 1.392 121.727 120.200 0.225 0.000 2.442 261 E HA 0.071 4.431 4.350 0.018 0.000 0.262 261 E C -0.034 176.640 176.600 0.123 0.000 1.004 261 E CA 0.469 56.956 56.400 0.145 0.000 0.928 261 E CB 0.432 30.197 29.700 0.109 0.000 0.937 261 E HN 0.214 nan 8.360 nan 0.000 0.446 262 I N -0.671 119.960 120.570 0.101 0.000 2.828 262 I HA 0.533 4.714 4.170 0.018 0.000 0.302 262 I C -2.551 173.615 176.117 0.081 0.000 1.101 262 I CA -2.677 58.702 61.300 0.131 0.000 1.031 262 I CB 2.183 40.299 38.000 0.194 0.000 1.231 262 I HN 0.133 nan 8.210 nan 0.000 0.427 263 P HA 0.279 nan 4.420 nan 0.000 0.271 263 P C -0.145 177.160 177.300 0.009 0.000 1.216 263 P CA -0.306 62.819 63.100 0.041 0.000 0.776 263 P CB 0.928 32.652 31.700 0.040 0.000 0.881 264 R N 1.472 121.948 120.500 -0.040 0.000 2.193 264 R HA -0.148 4.203 4.340 0.018 0.000 0.229 264 R C 1.333 177.575 176.300 -0.097 0.000 1.110 264 R CA 1.416 57.447 56.100 -0.115 0.000 0.988 264 R CB -0.224 30.003 30.300 -0.123 0.000 0.871 264 R HN 0.564 nan 8.270 nan 0.000 0.458 265 E N 0.058 120.234 120.200 -0.040 0.000 2.358 265 E HA -0.076 4.285 4.350 0.018 0.000 0.195 265 E C 1.695 178.296 176.600 0.002 0.000 1.010 265 E CA 1.121 57.504 56.400 -0.028 0.000 0.856 265 E CB 0.110 29.800 29.700 -0.017 0.000 0.795 265 E HN 0.279 nan 8.360 nan 0.000 0.504 266 S N 0.226 115.955 115.700 0.048 0.000 2.489 266 S HA 0.015 4.496 4.470 0.018 0.000 0.228 266 S C 0.823 175.542 174.600 0.198 0.000 0.995 266 S CA 0.111 58.389 58.200 0.130 0.000 0.934 266 S CB -0.055 63.282 63.200 0.228 0.000 0.771 266 S HN 0.102 nan 8.310 nan 0.000 0.522 267 L N 2.396 123.669 121.223 0.083 0.000 2.292 267 L HA 0.471 4.822 4.340 0.018 0.000 0.284 267 L C 0.070 176.925 176.870 -0.024 0.000 1.065 267 L CA -0.397 54.459 54.840 0.027 0.000 0.806 267 L CB 1.033 43.004 42.059 -0.147 0.000 1.175 267 L HN 0.159 nan 8.230 nan 0.000 0.431 268 R N 5.272 125.778 120.500 0.009 0.000 2.476 268 R HA 0.505 4.855 4.340 0.018 0.000 0.305 268 R C -1.295 174.991 176.300 -0.022 0.000 0.965 268 R CA -0.806 55.280 56.100 -0.024 0.000 0.867 268 R CB 1.954 32.254 30.300 0.001 0.000 1.176 268 R HN 0.505 nan 8.270 nan 0.000 0.447 269 L N 3.598 124.762 121.223 -0.099 0.000 2.255 269 L HA 0.287 4.638 4.340 0.018 0.000 0.289 269 L C 0.766 177.658 176.870 0.036 0.000 1.046 269 L CA -0.067 54.710 54.840 -0.105 0.000 0.816 269 L CB 1.106 42.834 42.059 -0.552 0.000 1.197 269 L HN 0.731 nan 8.230 nan 0.000 0.427 270 E N 2.157 122.472 120.200 0.192 0.000 2.132 270 E HA 0.110 4.471 4.350 0.018 0.000 0.193 270 E C -0.267 176.534 176.600 0.335 0.000 0.951 270 E CA 0.544 57.067 56.400 0.204 0.000 0.843 270 E CB 0.771 30.529 29.700 0.096 0.000 0.807 270 E HN 0.379 nan 8.360 nan 0.000 0.467 271 V N 1.779 121.898 119.914 0.340 0.000 2.577 271 V HA 0.192 4.323 4.120 0.018 0.000 0.303 271 V C -0.600 175.445 176.094 -0.082 0.000 1.042 271 V CA -0.982 61.403 62.300 0.141 0.000 0.872 271 V CB 1.819 33.664 31.823 0.037 0.000 0.998 271 V HN 0.016 nan 8.190 nan 0.000 0.423 272 K N 3.598 123.632 120.400 -0.609 0.000 2.338 272 K HA 0.356 4.687 4.320 0.018 0.000 0.290 272 K C 0.577 176.877 176.600 -0.500 0.000 1.069 272 K CA -0.194 55.429 56.287 -1.108 0.000 0.941 272 K CB 0.439 32.115 32.500 -1.373 0.000 1.023 272 K HN 0.658 nan 8.250 nan 0.000 0.477 273 L N 2.818 123.828 121.223 -0.354 0.000 2.558 273 L HA 0.234 4.584 4.340 0.018 0.000 0.225 273 L C 0.977 177.729 176.870 -0.197 0.000 1.128 273 L CA 0.004 54.733 54.840 -0.186 0.000 0.868 273 L CB 0.026 42.037 42.059 -0.080 0.000 1.006 273 L HN 0.883 nan 8.230 nan 0.000 0.454 274 G N -0.759 107.891 108.800 -0.249 0.000 2.352 274 G HA2 0.140 4.111 3.960 0.018 0.000 0.302 274 G HA3 0.140 4.111 3.960 0.018 0.000 0.302 274 G C -1.854 172.959 174.900 -0.145 0.000 1.370 274 G CA -0.762 44.230 45.100 -0.179 0.000 0.918 274 G HN -0.117 nan 8.290 nan 0.000 0.610 275 Q N -0.985 118.759 119.800 -0.093 0.000 2.413 275 Q HA 0.695 5.046 4.340 0.018 0.000 0.276 275 Q C -0.037 175.948 176.000 -0.024 0.000 1.099 275 Q CA -0.563 55.209 55.803 -0.052 0.000 0.814 275 Q CB 2.642 31.347 28.738 -0.056 0.000 1.379 275 Q HN 1.098 nan 8.270 nan 0.000 0.436 276 G N -0.741 108.058 108.800 -0.002 0.000 3.015 276 G HA2 0.368 4.339 3.960 0.018 0.000 0.281 276 G HA3 0.368 4.339 3.960 0.018 0.000 0.281 276 G C 0.476 175.328 174.900 -0.080 0.000 1.386 276 G CA -0.439 44.655 45.100 -0.009 0.000 0.959 276 G HN 0.834 nan 8.290 nan 0.000 0.522 277 C N -2.159 117.010 119.300 -0.217 0.000 2.539 277 C HA 0.382 4.853 4.460 0.018 0.000 0.268 277 C C 1.714 176.432 174.990 -0.453 0.000 1.395 277 C CA -0.017 58.772 59.018 -0.383 0.000 1.757 277 C CB -1.719 25.707 27.740 -0.523 0.000 1.851 277 C HN 0.399 nan 8.230 nan 0.000 0.545 278 F N 1.539 121.504 119.950 0.026 0.000 2.721 278 F HA 0.497 5.035 4.527 0.018 0.000 0.301 278 F C 1.671 177.473 175.800 0.003 0.000 1.096 278 F CA 0.684 58.702 58.000 0.031 0.000 1.308 278 F CB 0.326 39.389 39.000 0.104 0.000 1.086 278 F HN 0.566 nan 8.300 nan 0.000 0.587 279 G N 0.225 109.107 108.800 0.136 0.000 2.347 279 G HA2 0.190 4.160 3.960 0.018 0.000 0.224 279 G HA3 0.190 4.160 3.960 0.018 0.000 0.224 279 G C -1.519 173.444 174.900 0.104 0.000 1.318 279 G CA -0.935 44.216 45.100 0.085 0.000 1.016 279 G HN 0.060 nan 8.290 nan 0.000 0.469 280 E N -1.613 118.672 120.200 0.141 0.000 2.429 280 E HA 0.657 5.017 4.350 0.018 0.000 0.276 280 E C -1.572 175.157 176.600 0.215 0.000 0.953 280 E CA -0.960 55.536 56.400 0.160 0.000 0.787 280 E CB 3.115 32.987 29.700 0.286 0.000 1.307 280 E HN 0.420 nan 8.360 nan 0.000 0.458 281 V N 1.244 121.228 119.914 0.117 0.000 2.588 281 V HA 0.449 4.579 4.120 0.018 0.000 0.304 281 V C -1.566 174.583 176.094 0.091 0.000 1.042 281 V CA -0.660 61.733 62.300 0.155 0.000 0.877 281 V CB 1.119 32.962 31.823 0.034 0.000 0.996 281 V HN 0.585 nan 8.190 nan 0.000 0.425 282 W N 3.924 125.250 121.300 0.044 0.000 2.915 282 W HA 0.645 5.315 4.660 0.017 0.000 0.337 282 W C 0.008 176.547 176.519 0.035 0.000 1.102 282 W CA -0.761 56.608 57.345 0.039 0.000 1.224 282 W CB 1.826 31.316 29.460 0.049 0.000 1.416 282 W HN 0.368 nan 8.180 nan 0.000 0.503 283 M N 3.003 122.724 119.600 0.202 0.000 2.233 283 M HA 0.622 5.112 4.480 0.018 0.000 0.350 283 M C 0.231 176.576 176.300 0.074 0.000 1.176 283 M CA 0.962 56.273 55.300 0.018 0.000 1.150 283 M CB 0.474 32.921 32.600 -0.256 0.000 1.530 283 M HN 0.716 nan 8.290 nan 0.000 0.459 284 G N 2.666 111.470 108.800 0.007 0.000 2.588 284 G HA2 0.512 4.483 3.960 0.018 0.000 0.281 284 G HA3 0.512 4.483 3.960 0.018 0.000 0.281 284 G C -1.682 173.244 174.900 0.043 0.000 1.223 284 G CA -0.446 44.678 45.100 0.040 0.000 0.871 284 G HN 0.615 nan 8.290 nan 0.000 0.492 285 T N -0.518 114.088 114.554 0.086 0.000 2.893 285 T HA 0.544 4.905 4.350 0.018 0.000 0.291 285 T C -1.922 172.917 174.700 0.232 0.000 1.028 285 T CA -0.200 61.979 62.100 0.131 0.000 0.995 285 T CB 2.539 71.452 68.868 0.074 0.000 1.051 285 T HN 0.632 nan 8.240 nan 0.000 0.470 286 W N 3.258 124.578 121.300 0.033 0.000 2.619 286 W HA 0.470 5.140 4.660 0.017 0.000 0.327 286 W C -0.439 176.082 176.519 0.003 0.000 1.027 286 W CA -1.169 56.192 57.345 0.027 0.000 1.233 286 W CB 0.100 29.605 29.460 0.075 0.000 1.370 286 W HN 0.767 nan 8.180 nan 0.000 0.453 287 N N 3.645 122.255 118.700 -0.150 0.000 2.747 287 N HA -0.197 4.554 4.740 0.018 0.000 0.249 287 N C 1.168 176.598 175.510 -0.133 0.000 1.107 287 N CA 2.203 55.101 53.050 -0.253 0.000 0.707 287 N CB -1.483 36.691 38.487 -0.523 0.000 1.054 287 N HN 1.359 nan 8.380 nan 0.000 0.555 288 G N -1.775 107.000 108.800 -0.042 0.000 2.413 288 G HA2 -0.476 3.495 3.960 0.018 0.000 0.259 288 G HA3 -0.476 3.495 3.960 0.018 0.000 0.259 288 G C 1.131 176.016 174.900 -0.025 0.000 1.003 288 G CA 2.417 47.502 45.100 -0.024 0.000 0.629 288 G HN 0.868 nan 8.290 nan 0.000 0.548 289 T N -2.655 111.863 114.554 -0.060 0.000 3.021 289 T HA 0.324 4.685 4.350 0.018 0.000 0.245 289 T C 1.119 175.815 174.700 -0.006 0.000 1.028 289 T CA 1.434 63.504 62.100 -0.050 0.000 1.139 289 T CB 0.124 68.935 68.868 -0.095 0.000 0.884 289 T HN 0.489 nan 8.240 nan 0.000 0.457 290 T N 2.597 117.159 114.554 0.013 0.000 2.767 290 T HA 0.510 4.870 4.350 0.018 0.000 0.288 290 T C -0.280 174.549 174.700 0.215 0.000 0.963 290 T CA -0.681 61.492 62.100 0.122 0.000 1.019 290 T CB 1.930 70.882 68.868 0.140 0.000 0.923 290 T HN 0.213 nan 8.240 nan 0.000 0.468 291 R N 2.378 123.000 120.500 0.204 0.000 2.389 291 R HA 0.483 4.834 4.340 0.018 0.000 0.295 291 R C -0.293 176.165 176.300 0.264 0.000 1.075 291 R CA -0.283 55.909 56.100 0.154 0.000 1.005 291 R CB 0.158 30.519 30.300 0.102 0.000 0.987 291 R HN 0.610 nan 8.270 nan 0.000 0.452 292 V N 0.462 120.483 119.914 0.179 0.000 3.130 292 V HA 0.899 5.029 4.120 0.018 0.000 0.310 292 V C -0.857 175.338 176.094 0.168 0.000 1.158 292 V CA -1.173 61.269 62.300 0.237 0.000 1.029 292 V CB 1.920 33.907 31.823 0.274 0.000 1.057 292 V HN 0.840 nan 8.190 nan 0.000 0.436 293 A N 2.630 125.570 122.820 0.200 0.000 2.317 293 A HA 0.931 5.261 4.320 0.018 0.000 0.327 293 A C -0.707 176.964 177.584 0.146 0.000 1.178 293 A CA -0.623 51.536 52.037 0.204 0.000 0.817 293 A CB 0.607 19.739 19.000 0.221 0.000 1.189 293 A HN 0.916 nan 8.150 nan 0.000 0.489 294 I N 1.839 122.524 120.570 0.190 0.000 2.447 294 I HA 0.352 4.533 4.170 0.018 0.000 0.287 294 I C -0.078 176.183 176.117 0.240 0.000 1.023 294 I CA -0.280 61.143 61.300 0.205 0.000 1.083 294 I CB 2.085 40.224 38.000 0.231 0.000 1.245 294 I HN 0.670 nan 8.210 nan 0.000 0.434 295 K N 4.320 124.841 120.400 0.201 0.000 2.206 295 K HA 0.563 4.893 4.320 0.018 0.000 0.264 295 K C -0.782 175.935 176.600 0.195 0.000 0.967 295 K CA -0.310 56.105 56.287 0.213 0.000 0.844 295 K CB 1.529 34.135 32.500 0.176 0.000 1.099 295 K HN 0.526 nan 8.250 nan 0.000 0.441 296 T N 3.753 118.378 114.554 0.119 0.000 2.867 296 T HA 0.324 4.685 4.350 0.018 0.000 0.282 296 T C -1.138 173.443 174.700 -0.198 0.000 1.000 296 T CA -0.605 61.397 62.100 -0.163 0.000 1.042 296 T CB 0.668 69.447 68.868 -0.148 0.000 0.973 296 T HN 0.446 nan 8.240 nan 0.000 0.465 297 L N 4.474 125.333 121.223 -0.607 0.000 2.277 297 L HA 0.488 4.839 4.340 0.018 0.000 0.284 297 L C 0.183 176.812 176.870 -0.401 0.000 1.028 297 L CA -0.483 53.876 54.840 -0.801 0.000 0.835 297 L CB 0.613 41.709 42.059 -1.606 0.000 1.215 297 L HN 0.474 nan 8.230 nan 0.000 0.425 298 K N 6.939 127.219 120.400 -0.200 0.000 2.402 298 K HA 0.136 4.466 4.320 0.018 0.000 0.279 298 K C -2.237 174.296 176.600 -0.112 0.000 1.082 298 K CA -1.178 55.042 56.287 -0.112 0.000 1.080 298 K CB 0.307 32.783 32.500 -0.040 0.000 0.899 298 K HN 0.420 nan 8.250 nan 0.000 0.469 299 P HA 0.085 nan 4.420 nan 0.000 0.275 299 P C 0.076 177.349 177.300 -0.044 0.000 1.228 299 P CA 0.071 63.117 63.100 -0.089 0.000 0.786 299 P CB 0.965 32.619 31.700 -0.078 0.000 0.927 300 G N 1.481 110.264 108.800 -0.028 0.000 2.198 300 G HA2 -0.245 3.725 3.960 0.018 0.000 0.260 300 G HA3 -0.245 3.725 3.960 0.018 0.000 0.260 300 G C 0.503 175.412 174.900 0.015 0.000 1.025 300 G CA 0.706 45.803 45.100 -0.006 0.000 0.769 300 G HN 0.759 nan 8.290 nan 0.000 0.507 301 T N -3.849 110.728 114.554 0.040 0.000 3.058 301 T HA 0.651 5.012 4.350 0.018 0.000 0.278 301 T C 0.315 175.162 174.700 0.246 0.000 0.974 301 T CA 0.914 63.075 62.100 0.101 0.000 0.893 301 T CB 0.470 69.380 68.868 0.070 0.000 1.138 301 T HN 1.393 nan 8.240 nan 0.000 0.529 302 M N 1.048 120.740 119.600 0.153 0.000 2.751 302 M HA 0.350 4.841 4.480 0.018 0.000 0.276 302 M C -1.572 174.739 176.300 0.019 0.000 1.002 302 M CA -0.410 54.956 55.300 0.110 0.000 0.828 302 M CB 1.579 34.209 32.600 0.050 0.000 1.752 302 M HN 0.021 nan 8.290 nan 0.000 0.556 303 S N 3.557 119.258 115.700 0.002 0.000 2.546 303 S HA 0.224 4.705 4.470 0.018 0.000 0.290 303 S C -1.981 172.626 174.600 0.012 0.000 1.290 303 S CA -0.574 57.626 58.200 -0.000 0.000 1.069 303 S CB 0.668 63.865 63.200 -0.005 0.000 0.846 303 S HN 0.551 nan 8.310 nan 0.000 0.495 304 P HA -0.108 nan 4.420 nan 0.000 0.216 304 P C 1.302 178.639 177.300 0.062 0.000 1.150 304 P CA 1.028 64.141 63.100 0.022 0.000 0.837 304 P CB 0.113 31.814 31.700 0.001 0.000 0.786 305 E N -0.420 119.799 120.200 0.031 0.000 2.077 305 E HA -0.123 4.237 4.350 0.018 0.000 0.193 305 E C 2.022 178.628 176.600 0.011 0.000 0.989 305 E CA 1.429 57.841 56.400 0.019 0.000 0.800 305 E CB -0.735 28.968 29.700 0.004 0.000 0.746 305 E HN 0.185 nan 8.360 nan 0.000 0.452 306 A N 0.130 122.954 122.820 0.006 0.000 2.119 306 A HA -0.100 4.230 4.320 0.018 0.000 0.217 306 A C 1.843 179.414 177.584 -0.022 0.000 1.153 306 A CA 0.597 52.615 52.037 -0.031 0.000 0.692 306 A CB -0.445 18.517 19.000 -0.063 0.000 0.799 306 A HN 0.207 nan 8.150 nan 0.000 0.458 307 F N -0.321 119.553 119.950 -0.125 0.000 2.262 307 F HA 0.198 4.736 4.527 0.019 0.000 0.292 307 F C 1.621 177.360 175.800 -0.102 0.000 1.081 307 F CA 0.889 58.813 58.000 -0.127 0.000 1.355 307 F CB 0.069 39.006 39.000 -0.105 0.000 1.069 307 F HN 0.075 nan 8.300 nan 0.000 0.506 308 L N -0.032 121.230 121.223 0.065 0.000 2.610 308 L HA -0.079 4.272 4.340 0.018 0.000 0.232 308 L C 2.051 178.865 176.870 -0.092 0.000 1.149 308 L CA 0.385 55.212 54.840 -0.022 0.000 0.872 308 L CB -0.547 41.534 42.059 0.036 0.000 0.992 308 L HN 0.250 nan 8.230 nan 0.000 0.447 309 Q N 0.341 120.079 119.800 -0.104 0.000 2.030 309 Q HA -0.303 4.048 4.340 0.018 0.000 0.204 309 Q C 2.088 177.996 176.000 -0.153 0.000 0.986 309 Q CA 2.314 58.050 55.803 -0.113 0.000 0.843 309 Q CB -0.047 28.625 28.738 -0.110 0.000 0.904 309 Q HN 0.476 nan 8.270 nan 0.000 0.420 310 E N -0.095 119.972 120.200 -0.221 0.000 2.049 310 E HA -0.275 4.086 4.350 0.018 0.000 0.198 310 E C 1.850 178.305 176.600 -0.241 0.000 1.007 310 E CA 1.280 57.531 56.400 -0.248 0.000 0.809 310 E CB -0.194 29.307 29.700 -0.332 0.000 0.749 310 E HN 0.385 nan 8.360 nan 0.000 0.450 311 A N 0.693 123.362 122.820 -0.252 0.000 1.940 311 A HA -0.236 4.095 4.320 0.018 0.000 0.219 311 A C 2.178 179.603 177.584 -0.265 0.000 1.176 311 A CA 1.627 53.508 52.037 -0.261 0.000 0.631 311 A CB -0.518 18.356 19.000 -0.209 0.000 0.814 311 A HN 0.306 nan 8.150 nan 0.000 0.446 312 Q N -0.270 119.420 119.800 -0.183 0.000 2.084 312 Q HA -0.107 4.244 4.340 0.018 0.000 0.202 312 Q C 2.370 178.292 176.000 -0.130 0.000 0.978 312 Q CA 1.640 57.360 55.803 -0.138 0.000 0.844 312 Q CB -0.948 27.745 28.738 -0.075 0.000 0.898 312 Q HN 0.498 nan 8.270 nan 0.000 0.426 313 V N 1.040 120.878 119.914 -0.127 0.000 2.295 313 V HA -0.248 3.883 4.120 0.018 0.000 0.246 313 V C 2.319 178.292 176.094 -0.201 0.000 1.049 313 V CA 1.763 63.993 62.300 -0.117 0.000 1.024 313 V CB -0.573 31.189 31.823 -0.101 0.000 0.648 313 V HN 0.344 nan 8.190 nan 0.000 0.447 314 M N -0.827 118.629 119.600 -0.240 0.000 2.446 314 M HA -0.165 4.326 4.480 0.018 0.000 0.263 314 M C 2.132 178.254 176.300 -0.297 0.000 1.066 314 M CA 1.441 56.584 55.300 -0.262 0.000 1.087 314 M CB -0.436 32.000 32.600 -0.275 0.000 1.406 314 M HN 0.248 nan 8.290 nan 0.000 0.459 315 K N 0.861 121.056 120.400 -0.342 0.000 2.097 315 K HA -0.115 4.215 4.320 0.018 0.000 0.205 315 K C 1.294 177.872 176.600 -0.036 0.000 1.050 315 K CA 1.141 57.224 56.287 -0.339 0.000 0.938 315 K CB 0.076 32.381 32.500 -0.326 0.000 0.718 315 K HN 0.307 nan 8.250 nan 0.000 0.442 316 K N 0.459 120.842 120.400 -0.030 0.000 2.476 316 K HA 0.149 4.480 4.320 0.018 0.000 0.196 316 K C -0.283 176.344 176.600 0.045 0.000 1.025 316 K CA 0.140 56.456 56.287 0.048 0.000 1.138 316 K CB 0.288 32.829 32.500 0.069 0.000 0.860 316 K HN 0.018 nan 8.250 nan 0.000 0.515 317 L N 1.162 122.391 121.223 0.010 0.000 2.325 317 L HA 0.458 4.809 4.340 0.018 0.000 0.281 317 L C -0.488 176.440 176.870 0.096 0.000 1.004 317 L CA -0.769 54.122 54.840 0.086 0.000 0.823 317 L CB 1.636 43.658 42.059 -0.061 0.000 1.236 317 L HN -0.004 nan 8.230 nan 0.000 0.415 318 R N 3.144 123.700 120.500 0.093 0.000 2.713 318 R HA 0.374 4.725 4.340 0.018 0.000 0.282 318 R C -1.581 174.519 176.300 -0.334 0.000 1.472 318 R CA -0.435 55.639 56.100 -0.043 0.000 1.060 318 R CB 0.685 31.027 30.300 0.070 0.000 1.237 318 R HN 0.655 nan 8.270 nan 0.000 0.484 319 H N 2.242 121.035 119.070 -0.461 0.000 2.974 319 H HA 0.059 4.625 4.556 0.016 0.000 0.366 319 H C 0.015 175.196 175.328 -0.245 0.000 1.155 319 H CA -0.297 55.434 56.048 -0.529 0.000 1.186 319 H CB 2.089 31.296 29.762 -0.925 0.000 1.799 319 H HN 0.780 nan 8.280 nan 0.000 0.541 320 E N 2.284 122.138 120.200 -0.577 0.000 2.401 320 E HA -0.097 4.264 4.350 0.018 0.000 0.199 320 E C -0.038 176.491 176.600 -0.119 0.000 1.023 320 E CA 0.767 56.994 56.400 -0.288 0.000 0.859 320 E CB 0.258 29.783 29.700 -0.292 0.000 0.780 320 E HN 0.204 nan 8.360 nan 0.000 0.523 321 K N 0.557 120.990 120.400 0.055 0.000 2.455 321 K HA 0.342 4.673 4.320 0.018 0.000 0.206 321 K C -0.203 176.454 176.600 0.095 0.000 1.027 321 K CA -0.090 56.275 56.287 0.130 0.000 1.113 321 K CB 0.923 33.535 32.500 0.187 0.000 0.850 321 K HN 0.169 nan 8.250 nan 0.000 0.503 322 L N 1.016 122.276 121.223 0.061 0.000 2.346 322 L HA 0.359 4.710 4.340 0.018 0.000 0.274 322 L C -0.166 176.686 176.870 -0.029 0.000 1.007 322 L CA -1.166 53.674 54.840 0.001 0.000 0.818 322 L CB 2.370 44.423 42.059 -0.009 0.000 1.284 322 L HN -0.273 nan 8.230 nan 0.000 0.424 323 V N 2.589 122.477 119.914 -0.043 0.000 2.557 323 V HA -0.073 4.058 4.120 0.018 0.000 0.301 323 V C 0.230 176.272 176.094 -0.085 0.000 1.026 323 V CA 0.118 62.380 62.300 -0.062 0.000 1.137 323 V CB 0.922 32.718 31.823 -0.045 0.000 0.917 323 V HN 0.693 nan 8.190 nan 0.000 0.484 324 Q N 4.366 124.101 119.800 -0.108 0.000 2.296 324 Q HA 0.399 4.749 4.340 0.018 0.000 0.257 324 Q C -0.737 175.178 176.000 -0.141 0.000 0.942 324 Q CA -0.499 55.260 55.803 -0.074 0.000 0.939 324 Q CB 1.327 30.084 28.738 0.031 0.000 1.198 324 Q HN 0.662 nan 8.270 nan 0.000 0.429 325 L N 5.352 126.518 121.223 -0.094 0.000 2.559 325 L HA -0.001 4.350 4.340 0.018 0.000 0.274 325 L C -0.459 176.539 176.870 0.213 0.000 1.205 325 L CA 0.942 55.715 54.840 -0.112 0.000 0.907 325 L CB 0.129 41.978 42.059 -0.348 0.000 1.153 325 L HN 0.772 nan 8.230 nan 0.000 0.490 326 Y N 4.349 124.675 120.300 0.044 0.000 2.396 326 Y HA 0.582 5.142 4.550 0.017 0.000 0.292 326 Y C 1.019 176.964 175.900 0.074 0.000 1.128 326 Y CA 0.053 58.197 58.100 0.073 0.000 1.194 326 Y CB -0.227 38.139 38.460 -0.155 0.000 1.124 326 Y HN 0.724 nan 8.280 nan 0.000 0.543 327 A N -0.744 122.134 122.820 0.096 0.000 2.566 327 A HA 0.646 4.977 4.320 0.018 0.000 0.290 327 A C -1.713 175.879 177.584 0.014 0.000 1.071 327 A CA -0.145 51.934 52.037 0.070 0.000 0.658 327 A CB 0.711 19.504 19.000 -0.344 0.000 1.285 327 A HN 0.124 nan 8.150 nan 0.000 0.427 328 V N -2.017 117.940 119.914 0.071 0.000 2.841 328 V HA 0.847 4.978 4.120 0.018 0.000 0.310 328 V C -0.914 175.231 176.094 0.085 0.000 1.090 328 V CA -0.811 61.530 62.300 0.068 0.000 0.930 328 V CB 1.487 33.343 31.823 0.055 0.000 1.014 328 V HN 1.080 nan 8.190 nan 0.000 0.425 329 V N 3.742 123.728 119.914 0.120 0.000 2.294 329 V HA 0.369 4.500 4.120 0.018 0.000 0.272 329 V C 1.231 177.410 176.094 0.142 0.000 1.027 329 V CA 0.607 62.979 62.300 0.120 0.000 0.823 329 V CB 0.797 32.699 31.823 0.131 0.000 1.030 329 V HN 1.179 nan 8.190 nan 0.000 0.457 330 S N 2.411 118.173 115.700 0.104 0.000 2.575 330 S HA 0.238 4.718 4.470 0.018 0.000 0.215 330 S C 0.355 174.999 174.600 0.073 0.000 0.966 330 S CA -0.256 57.999 58.200 0.092 0.000 0.911 330 S CB -0.044 63.204 63.200 0.080 0.000 0.780 330 S HN 0.759 nan 8.310 nan 0.000 0.514 331 E N 1.684 121.926 120.200 0.070 0.000 2.183 331 E HA 0.295 4.656 4.350 0.018 0.000 0.271 331 E C -0.779 175.850 176.600 0.047 0.000 0.919 331 E CA -0.694 55.735 56.400 0.049 0.000 0.781 331 E CB 1.108 30.833 29.700 0.042 0.000 1.140 331 E HN 0.410 nan 8.360 nan 0.000 0.402 332 E N 2.924 123.134 120.200 0.016 0.000 2.502 332 E HA 0.024 4.385 4.350 0.018 0.000 0.261 332 E C -2.068 174.542 176.600 0.018 0.000 0.974 332 E CA -1.083 55.310 56.400 -0.011 0.000 0.936 332 E CB -0.187 29.492 29.700 -0.035 0.000 0.926 332 E HN 0.186 nan 8.360 nan 0.000 0.459 333 P HA 0.076 nan 4.420 nan 0.000 0.271 333 P C -0.313 176.993 177.300 0.010 0.000 1.233 333 P CA 0.228 63.305 63.100 -0.038 0.000 0.764 333 P CB 0.297 31.989 31.700 -0.014 0.000 0.825 334 I N 3.533 124.027 120.570 -0.127 0.000 2.779 334 I HA 0.114 4.294 4.170 0.018 0.000 0.285 334 I C -0.074 175.989 176.117 -0.090 0.000 1.134 334 I CA 0.118 61.402 61.300 -0.027 0.000 1.398 334 I CB 0.290 38.245 38.000 -0.075 0.000 1.404 334 I HN 0.323 nan 8.210 nan 0.000 0.587 335 Y N 4.966 125.298 120.300 0.055 0.000 2.421 335 Y HA 0.531 5.091 4.550 0.018 0.000 0.339 335 Y C -0.304 175.659 175.900 0.105 0.000 0.996 335 Y CA -0.612 57.536 58.100 0.080 0.000 1.046 335 Y CB 1.581 40.048 38.460 0.013 0.000 1.226 335 Y HN 0.245 nan 8.280 nan 0.000 0.445 336 I N 4.017 124.742 120.570 0.258 0.000 2.354 336 I HA 0.532 4.713 4.170 0.018 0.000 0.292 336 I C -0.958 175.202 176.117 0.073 0.000 0.989 336 I CA -1.026 60.339 61.300 0.109 0.000 1.188 336 I CB 1.423 39.427 38.000 0.008 0.000 1.342 336 I HN 0.231 nan 8.210 nan 0.000 0.457 337 V N 4.803 124.715 119.914 -0.004 0.000 2.448 337 V HA 0.565 4.696 4.120 0.018 0.000 0.295 337 V C 0.175 176.221 176.094 -0.080 0.000 1.025 337 V CA -0.420 61.857 62.300 -0.039 0.000 0.859 337 V CB 1.789 33.519 31.823 -0.155 0.000 0.988 337 V HN 0.902 nan 8.190 nan 0.000 0.431 338 T N 0.435 114.922 114.554 -0.111 0.000 2.888 338 T HA 0.617 4.977 4.350 0.018 0.000 0.288 338 T C -0.218 174.161 174.700 -0.534 0.000 1.063 338 T CA -0.782 61.135 62.100 -0.305 0.000 1.010 338 T CB 1.860 70.614 68.868 -0.189 0.000 1.214 338 T HN 0.857 nan 8.240 nan 0.000 0.533 339 E N 0.239 119.868 120.200 -0.952 0.000 2.438 339 E HA 0.070 4.431 4.350 0.018 0.000 0.261 339 E C -1.299 175.252 176.600 -0.082 0.000 1.103 339 E CA -0.639 55.405 56.400 -0.594 0.000 0.959 339 E CB 0.233 29.695 29.700 -0.396 0.000 0.958 339 E HN 0.633 nan 8.360 nan 0.000 0.447 340 Y N 2.408 122.686 120.300 -0.036 0.000 2.360 340 Y HA 0.325 4.886 4.550 0.018 0.000 0.337 340 Y C -0.757 175.159 175.900 0.027 0.000 1.039 340 Y CA -1.320 56.793 58.100 0.021 0.000 1.109 340 Y CB 1.432 39.938 38.460 0.076 0.000 1.201 340 Y HN 0.458 nan 8.280 nan 0.000 0.458 341 M N 5.539 124.693 119.600 -0.742 0.000 2.078 341 M HA 0.182 4.672 4.480 0.018 0.000 0.320 341 M C 0.884 176.690 176.300 -0.823 0.000 0.969 341 M CA -0.375 54.604 55.300 -0.534 0.000 0.929 341 M CB 1.277 33.715 32.600 -0.271 0.000 1.504 341 M HN 0.831 nan 8.290 nan 0.000 0.419 342 S N 2.011 117.406 115.700 -0.508 0.000 2.474 342 S HA -0.067 4.413 4.470 0.018 0.000 0.235 342 S C 1.215 175.761 174.600 -0.090 0.000 0.997 342 S CA 0.916 58.969 58.200 -0.244 0.000 0.949 342 S CB -0.030 63.199 63.200 0.048 0.000 0.766 342 S HN 0.699 nan 8.310 nan 0.000 0.517 343 K N 0.828 121.171 120.400 -0.095 0.000 2.358 343 K HA 0.415 4.745 4.320 0.018 0.000 0.200 343 K C 1.093 177.739 176.600 0.076 0.000 1.030 343 K CA 0.317 56.633 56.287 0.048 0.000 1.097 343 K CB 0.668 33.214 32.500 0.076 0.000 0.862 343 K HN 0.476 nan 8.250 nan 0.000 0.534 344 G N 1.173 109.959 108.800 -0.023 0.000 2.642 344 G HA2 -0.306 3.665 3.960 0.018 0.000 0.231 344 G HA3 -0.306 3.665 3.960 0.018 0.000 0.231 344 G C -0.261 174.671 174.900 0.053 0.000 1.338 344 G CA -0.294 44.813 45.100 0.012 0.000 0.883 344 G HN 0.332 nan 8.290 nan 0.000 0.570 345 S N -0.537 115.220 115.700 0.093 0.000 2.572 345 S HA 0.398 4.878 4.470 0.018 0.000 0.279 345 S C 1.518 176.203 174.600 0.141 0.000 1.341 345 S CA 0.408 58.691 58.200 0.138 0.000 1.043 345 S CB 1.562 64.863 63.200 0.167 0.000 0.887 345 S HN 1.948 nan 8.310 nan 0.000 0.516 346 L N 2.736 124.023 121.223 0.106 0.000 2.083 346 L HA 0.040 4.391 4.340 0.018 0.000 0.209 346 L C 2.094 179.066 176.870 0.170 0.000 1.083 346 L CA 1.587 56.493 54.840 0.109 0.000 0.752 346 L CB -1.170 40.920 42.059 0.051 0.000 0.899 346 L HN 0.853 nan 8.230 nan 0.000 0.433 347 L N -0.118 121.185 121.223 0.133 0.000 1.971 347 L HA -0.274 4.077 4.340 0.018 0.000 0.215 347 L C 2.099 179.049 176.870 0.132 0.000 1.072 347 L CA 2.250 57.168 54.840 0.129 0.000 0.758 347 L CB -1.059 41.061 42.059 0.103 0.000 0.889 347 L HN 0.345 nan 8.230 nan 0.000 0.433 348 D N -1.202 119.277 120.400 0.131 0.000 2.144 348 D HA -0.235 4.416 4.640 0.018 0.000 0.199 348 D C 2.047 178.422 176.300 0.124 0.000 0.984 348 D CA 1.496 55.561 54.000 0.108 0.000 0.834 348 D CB -0.347 40.510 40.800 0.094 0.000 0.955 348 D HN 0.425 nan 8.370 nan 0.000 0.465 349 F N 0.982 120.950 119.950 0.032 0.000 2.146 349 F HA -0.053 4.485 4.527 0.019 0.000 0.298 349 F C 2.143 177.961 175.800 0.029 0.000 1.096 349 F CA 0.893 58.911 58.000 0.030 0.000 1.275 349 F CB -0.057 38.962 39.000 0.031 0.000 1.008 349 F HN -0.124 nan 8.300 nan 0.000 0.480 350 L N 0.534 121.902 121.223 0.241 0.000 2.093 350 L HA -0.218 4.133 4.340 0.018 0.000 0.208 350 L C 2.378 179.264 176.870 0.027 0.000 1.085 350 L CA 1.627 56.548 54.840 0.136 0.000 0.755 350 L CB -0.644 41.502 42.059 0.146 0.000 0.904 350 L HN 0.180 nan 8.230 nan 0.000 0.435 351 K N -0.118 120.298 120.400 0.026 0.000 2.314 351 K HA 0.120 4.451 4.320 0.018 0.000 0.198 351 K C 1.186 177.757 176.600 -0.048 0.000 1.045 351 K CA 0.595 56.881 56.287 -0.001 0.000 0.988 351 K CB -0.235 32.280 32.500 0.025 0.000 0.783 351 K HN 0.181 nan 8.250 nan 0.000 0.484 352 G N 1.929 110.680 108.800 -0.082 0.000 2.553 352 G HA2 -0.016 3.955 3.960 0.018 0.000 0.278 352 G HA3 -0.016 3.955 3.960 0.018 0.000 0.278 352 G C 0.284 175.081 174.900 -0.173 0.000 1.349 352 G CA -0.452 44.579 45.100 -0.115 0.000 1.037 352 G HN 0.206 nan 8.290 nan 0.000 0.508 353 E N -0.610 119.498 120.200 -0.153 0.000 2.209 353 E HA -0.161 4.200 4.350 0.018 0.000 0.196 353 E C 2.382 178.871 176.600 -0.186 0.000 0.993 353 E CA 0.774 57.088 56.400 -0.145 0.000 0.819 353 E CB -0.138 29.520 29.700 -0.069 0.000 0.745 353 E HN 0.245 nan 8.360 nan 0.000 0.477 354 M N 0.464 119.879 119.600 -0.308 0.000 2.175 354 M HA -0.048 4.443 4.480 0.018 0.000 0.264 354 M C 2.447 178.549 176.300 -0.330 0.000 1.063 354 M CA 1.349 56.408 55.300 -0.402 0.000 1.119 354 M CB -1.455 30.490 32.600 -1.092 0.000 1.377 354 M HN 0.240 nan 8.290 nan 0.000 0.415 355 G N 1.749 110.346 108.800 -0.339 0.000 2.556 355 G HA2 -0.303 3.668 3.960 0.018 0.000 0.220 355 G HA3 -0.303 3.668 3.960 0.018 0.000 0.220 355 G C 1.483 176.295 174.900 -0.146 0.000 1.156 355 G CA 1.661 46.661 45.100 -0.167 0.000 0.766 355 G HN 0.663 nan 8.290 nan 0.000 0.583 356 K N -0.541 119.687 120.400 -0.286 0.000 2.362 356 K HA -0.011 4.320 4.320 0.018 0.000 0.200 356 K C 1.675 178.020 176.600 -0.426 0.000 1.046 356 K CA 1.132 57.189 56.287 -0.385 0.000 0.952 356 K CB -0.316 31.869 32.500 -0.525 0.000 0.753 356 K HN 0.507 nan 8.250 nan 0.000 0.466 357 Y N 1.390 121.686 120.300 -0.007 0.000 2.462 357 Y HA 0.265 4.825 4.550 0.018 0.000 0.261 357 Y C 0.532 176.456 175.900 0.041 0.000 1.146 357 Y CA -0.827 57.282 58.100 0.016 0.000 1.283 357 Y CB 0.285 38.752 38.460 0.011 0.000 1.090 357 Y HN -0.155 nan 8.280 nan 0.000 0.526 358 L N 2.712 124.025 121.223 0.149 0.000 2.534 358 L HA 0.064 4.414 4.340 0.018 0.000 0.271 358 L C 0.286 177.225 176.870 0.115 0.000 1.178 358 L CA 0.209 55.134 54.840 0.142 0.000 0.907 358 L CB 0.121 42.271 42.059 0.151 0.000 1.164 358 L HN 0.136 nan 8.230 nan 0.000 0.482 359 R N 2.159 122.727 120.500 0.113 0.000 2.893 359 R HA 0.325 4.676 4.340 0.018 0.000 0.245 359 R C 1.047 177.407 176.300 0.099 0.000 1.192 359 R CA -0.995 55.177 56.100 0.120 0.000 1.077 359 R CB 0.589 30.977 30.300 0.147 0.000 1.253 359 R HN 0.531 nan 8.270 nan 0.000 0.505 360 L N 1.608 122.908 121.223 0.128 0.000 2.051 360 L HA -0.182 4.169 4.340 0.018 0.000 0.214 360 L C -0.785 176.140 176.870 0.092 0.000 1.076 360 L CA 2.434 57.341 54.840 0.113 0.000 0.758 360 L CB -1.170 40.979 42.059 0.151 0.000 0.890 360 L HN 0.360 nan 8.230 nan 0.000 0.433 361 P HA -0.144 nan 4.420 nan 0.000 0.216 361 P C 1.357 178.630 177.300 -0.044 0.000 1.153 361 P CA 1.108 64.000 63.100 -0.346 0.000 0.844 361 P CB 0.066 31.387 31.700 -0.632 0.000 0.787 362 Q N -0.654 119.138 119.800 -0.014 0.000 2.124 362 Q HA -0.079 4.272 4.340 0.018 0.000 0.202 362 Q C 2.124 178.160 176.000 0.061 0.000 0.977 362 Q CA 1.272 57.097 55.803 0.036 0.000 0.850 362 Q CB -1.105 27.671 28.738 0.064 0.000 0.901 362 Q HN 0.248 nan 8.270 nan 0.000 0.429 363 L N -0.953 120.312 121.223 0.069 0.000 2.131 363 L HA -0.087 4.263 4.340 0.018 0.000 0.206 363 L C 2.049 178.944 176.870 0.041 0.000 1.087 363 L CA 0.454 55.330 54.840 0.060 0.000 0.767 363 L CB -0.266 41.828 42.059 0.057 0.000 0.917 363 L HN 0.077 nan 8.230 nan 0.000 0.441 364 V N 0.104 120.054 119.914 0.059 0.000 2.453 364 V HA -0.279 3.851 4.120 0.018 0.000 0.247 364 V C 2.167 178.305 176.094 0.073 0.000 1.048 364 V CA 2.034 64.344 62.300 0.017 0.000 1.049 364 V CB -0.375 31.429 31.823 -0.033 0.000 0.672 364 V HN 0.515 nan 8.190 nan 0.000 0.457 365 D N -0.085 120.379 120.400 0.107 0.000 2.117 365 D HA -0.230 4.421 4.640 0.018 0.000 0.197 365 D C 2.127 178.467 176.300 0.066 0.000 0.987 365 D CA 1.741 55.792 54.000 0.086 0.000 0.829 365 D CB -0.163 40.677 40.800 0.067 0.000 0.961 365 D HN 0.375 nan 8.370 nan 0.000 0.460 366 M N 0.046 119.678 119.600 0.054 0.000 2.159 366 M HA -0.087 4.404 4.480 0.018 0.000 0.263 366 M C 2.327 178.676 176.300 0.080 0.000 1.063 366 M CA 1.575 56.901 55.300 0.043 0.000 1.110 366 M CB -0.199 32.414 32.600 0.022 0.000 1.374 366 M HN 0.166 nan 8.290 nan 0.000 0.411 367 A N 0.268 123.146 122.820 0.096 0.000 1.930 367 A HA 0.011 4.341 4.320 0.018 0.000 0.217 367 A C 2.377 180.126 177.584 0.275 0.000 1.175 367 A CA 1.700 53.851 52.037 0.189 0.000 0.627 367 A CB -0.862 18.210 19.000 0.120 0.000 0.815 367 A HN 0.478 nan 8.150 nan 0.000 0.443 368 A N -0.387 122.532 122.820 0.163 0.000 1.877 368 A HA -0.229 4.102 4.320 0.018 0.000 0.216 368 A C 2.123 179.769 177.584 0.104 0.000 1.186 368 A CA 1.701 53.814 52.037 0.127 0.000 0.620 368 A CB -0.632 18.422 19.000 0.090 0.000 0.822 368 A HN 0.654 nan 8.150 nan 0.000 0.443 369 Q N -0.411 119.444 119.800 0.091 0.000 2.030 369 Q HA -0.165 4.186 4.340 0.018 0.000 0.204 369 Q C 2.091 178.137 176.000 0.076 0.000 0.986 369 Q CA 1.776 57.624 55.803 0.074 0.000 0.843 369 Q CB -0.430 28.337 28.738 0.049 0.000 0.904 369 Q HN 0.751 nan 8.270 nan 0.000 0.420 370 I N 0.790 121.425 120.570 0.108 0.000 2.179 370 I HA -0.291 3.889 4.170 0.018 0.000 0.242 370 I C 2.502 178.636 176.117 0.029 0.000 1.088 370 I CA 0.989 62.359 61.300 0.116 0.000 1.357 370 I CB -0.533 37.625 38.000 0.263 0.000 1.051 370 I HN 0.177 nan 8.210 nan 0.000 0.409 371 A N -0.096 122.748 122.820 0.041 0.000 1.908 371 A HA -0.263 4.068 4.320 0.018 0.000 0.218 371 A C 2.498 180.011 177.584 -0.119 0.000 1.181 371 A CA 2.323 54.256 52.037 -0.173 0.000 0.627 371 A CB -0.885 18.038 19.000 -0.129 0.000 0.818 371 A HN 0.400 nan 8.150 nan 0.000 0.445 372 S N -0.695 114.992 115.700 -0.023 0.000 2.351 372 S HA -0.100 4.381 4.470 0.018 0.000 0.220 372 S C 2.094 176.625 174.600 -0.116 0.000 1.035 372 S CA 1.912 60.118 58.200 0.011 0.000 1.031 372 S CB -0.819 62.450 63.200 0.116 0.000 0.928 372 S HN 0.758 nan 8.310 nan 0.000 0.433 373 G N 0.904 109.650 108.800 -0.090 0.000 2.450 373 G HA2 -0.181 3.789 3.960 0.018 0.000 0.220 373 G HA3 -0.181 3.789 3.960 0.018 0.000 0.220 373 G C 1.379 176.122 174.900 -0.261 0.000 1.130 373 G CA 0.986 45.972 45.100 -0.190 0.000 0.760 373 G HN 0.426 nan 8.290 nan 0.000 0.557 374 M N 0.602 119.979 119.600 -0.373 0.000 2.435 374 M HA 0.282 4.773 4.480 0.018 0.000 0.265 374 M C 2.863 178.834 176.300 -0.548 0.000 1.104 374 M CA 0.679 55.569 55.300 -0.683 0.000 1.140 374 M CB -0.641 31.060 32.600 -1.499 0.000 1.372 374 M HN 0.294 nan 8.290 nan 0.000 0.456 375 A N -0.886 121.767 122.820 -0.278 0.000 1.969 375 A HA -0.200 4.131 4.320 0.018 0.000 0.218 375 A C 2.087 179.635 177.584 -0.060 0.000 1.169 375 A CA 1.113 53.121 52.037 -0.049 0.000 0.635 375 A CB -0.947 18.071 19.000 0.030 0.000 0.810 375 A HN 0.480 nan 8.150 nan 0.000 0.445 376 Y N 0.765 120.887 120.300 -0.297 0.000 2.114 376 Y HA -0.201 4.358 4.550 0.016 0.000 0.284 376 Y C 2.313 178.122 175.900 -0.152 0.000 1.143 376 Y CA 2.033 59.963 58.100 -0.283 0.000 1.135 376 Y CB -0.494 37.601 38.460 -0.608 0.000 0.980 376 Y HN 0.055 nan 8.280 nan 0.000 0.499 377 V N 0.963 120.773 119.914 -0.174 0.000 2.324 377 V HA -0.367 3.764 4.120 0.018 0.000 0.250 377 V C 2.396 178.444 176.094 -0.077 0.000 1.060 377 V CA 2.384 64.594 62.300 -0.149 0.000 1.042 377 V CB -0.812 30.959 31.823 -0.087 0.000 0.650 377 V HN 0.552 nan 8.190 nan 0.000 0.450 378 E N 0.094 120.263 120.200 -0.051 0.000 2.031 378 E HA -0.241 4.120 4.350 0.018 0.000 0.193 378 E C 2.495 179.088 176.600 -0.012 0.000 0.994 378 E CA 1.330 57.755 56.400 0.041 0.000 0.800 378 E CB -0.113 29.674 29.700 0.145 0.000 0.752 378 E HN 0.505 nan 8.360 nan 0.000 0.447 379 R N -0.414 120.047 120.500 -0.065 0.000 2.091 379 R HA -0.104 4.246 4.340 0.018 0.000 0.238 379 R C 2.052 178.289 176.300 -0.105 0.000 1.136 379 R CA 1.566 57.622 56.100 -0.073 0.000 0.959 379 R CB -0.148 30.110 30.300 -0.071 0.000 0.856 379 R HN 0.335 nan 8.270 nan 0.000 0.437 380 M N 0.260 119.745 119.600 -0.192 0.000 2.628 380 M HA 0.043 4.533 4.480 0.018 0.000 0.232 380 M C -0.171 176.152 176.300 0.039 0.000 1.128 380 M CA 0.495 55.738 55.300 -0.095 0.000 1.040 380 M CB -0.940 31.528 32.600 -0.221 0.000 1.608 380 M HN 0.185 nan 8.290 nan 0.000 0.507 381 N N -0.246 118.448 118.700 -0.009 0.000 2.725 381 N HA -0.226 4.524 4.740 0.018 0.000 0.249 381 N C -0.989 174.441 175.510 -0.133 0.000 1.103 381 N CA 0.387 53.404 53.050 -0.055 0.000 0.707 381 N CB -1.162 37.263 38.487 -0.104 0.000 1.043 381 N HN 0.328 nan 8.380 nan 0.000 0.553 382 Y N -0.710 119.547 120.300 -0.071 0.000 2.408 382 Y HA 0.659 5.218 4.550 0.016 0.000 0.324 382 Y C 0.919 176.818 175.900 -0.001 0.000 1.302 382 Y CA -0.602 57.468 58.100 -0.050 0.000 1.384 382 Y CB 0.997 39.408 38.460 -0.081 0.000 1.367 382 Y HN -0.216 nan 8.280 nan 0.000 0.525 383 V N 0.587 120.614 119.914 0.189 0.000 2.735 383 V HA 0.151 4.282 4.120 0.018 0.000 0.310 383 V C 0.315 176.510 176.094 0.168 0.000 1.061 383 V CA -0.744 61.662 62.300 0.175 0.000 0.913 383 V CB 1.649 33.561 31.823 0.148 0.000 1.005 383 V HN 0.871 nan 8.190 nan 0.000 0.428 384 H N 3.292 122.423 119.070 0.102 0.000 2.344 384 H HA 0.182 4.748 4.556 0.017 0.000 0.307 384 H C 1.535 176.890 175.328 0.045 0.000 1.057 384 H CA 1.897 57.975 56.048 0.049 0.000 1.373 384 H CB 0.498 30.280 29.762 0.032 0.000 1.421 384 H HN 0.738 nan 8.280 nan 0.000 0.532 385 R N -1.153 119.577 120.500 0.385 0.000 3.428 385 R HA -0.156 4.194 4.340 0.018 0.000 0.404 385 R C -0.299 176.215 176.300 0.357 0.000 0.489 385 R CA 1.437 57.713 56.100 0.294 0.000 1.482 385 R CB -1.431 28.824 30.300 -0.076 0.000 1.960 385 R HN 0.327 nan 8.270 nan 0.000 0.331 386 D N 0.494 121.176 120.400 0.469 0.000 2.908 386 D HA 0.163 4.813 4.640 0.018 0.000 0.361 386 D C -1.016 175.242 176.300 -0.070 0.000 1.416 386 D CA -0.413 53.725 54.000 0.230 0.000 0.796 386 D CB 0.361 41.251 40.800 0.150 0.000 1.185 386 D HN 0.021 nan 8.370 nan 0.000 0.451 387 L N 2.588 123.644 121.223 -0.279 0.000 2.562 387 L HA 0.246 4.596 4.340 0.018 0.000 0.271 387 L C 0.275 177.080 176.870 -0.109 0.000 1.167 387 L CA 1.005 55.604 54.840 -0.401 0.000 0.917 387 L CB -0.307 41.661 42.059 -0.152 0.000 1.187 387 L HN 0.304 nan 8.230 nan 0.000 0.482 388 R N 3.459 123.846 120.500 -0.189 0.000 2.780 388 R HA 0.604 4.955 4.340 0.018 0.000 0.280 388 R C 0.048 176.263 176.300 -0.141 0.000 1.016 388 R CA -0.389 55.598 56.100 -0.188 0.000 0.854 388 R CB 0.236 30.041 30.300 -0.825 0.000 1.293 388 R HN 0.280 nan 8.270 nan 0.000 0.483 389 A N 0.535 123.331 122.820 -0.041 0.000 2.019 389 A HA -0.011 4.320 4.320 0.018 0.000 0.219 389 A C 2.077 179.656 177.584 -0.008 0.000 1.164 389 A CA 1.903 53.949 52.037 0.015 0.000 0.644 389 A CB -0.807 18.254 19.000 0.101 0.000 0.805 389 A HN 0.790 nan 8.150 nan 0.000 0.449 390 A N -0.244 122.529 122.820 -0.078 0.000 2.067 390 A HA -0.077 4.254 4.320 0.018 0.000 0.219 390 A C 1.472 179.072 177.584 0.026 0.000 1.158 390 A CA 1.266 53.304 52.037 0.002 0.000 0.661 390 A CB -0.295 18.671 19.000 -0.057 0.000 0.801 390 A HN 0.478 nan 8.150 nan 0.000 0.452 391 N N 0.093 118.683 118.700 -0.183 0.000 2.251 391 N HA 0.196 4.946 4.740 0.018 0.000 0.217 391 N C -0.576 174.770 175.510 -0.273 0.000 1.124 391 N CA 0.167 52.945 53.050 -0.453 0.000 0.843 391 N CB 0.515 38.765 38.487 -0.395 0.000 1.024 391 N HN 0.269 nan 8.380 nan 0.000 0.501 392 I N 1.334 121.850 120.570 -0.090 0.000 2.412 392 I HA 0.366 4.547 4.170 0.018 0.000 0.296 392 I C 0.271 176.410 176.117 0.037 0.000 0.987 392 I CA -0.604 60.675 61.300 -0.035 0.000 1.180 392 I CB 1.702 39.691 38.000 -0.018 0.000 1.340 392 I HN -0.233 nan 8.210 nan 0.000 0.455 393 L N 5.542 126.781 121.223 0.025 0.000 2.331 393 L HA 0.634 4.985 4.340 0.018 0.000 0.275 393 L C -0.501 176.326 176.870 -0.072 0.000 1.022 393 L CA -0.890 53.962 54.840 0.021 0.000 0.812 393 L CB 2.251 44.337 42.059 0.046 0.000 1.257 393 L HN 0.225 nan 8.230 nan 0.000 0.435 394 V N 1.340 121.176 119.914 -0.130 0.000 2.555 394 V HA 0.757 4.888 4.120 0.018 0.000 0.302 394 V C 0.393 176.367 176.094 -0.200 0.000 1.038 394 V CA -0.423 61.732 62.300 -0.242 0.000 0.887 394 V CB 1.574 33.080 31.823 -0.529 0.000 0.991 394 V HN 0.899 nan 8.190 nan 0.000 0.434 395 G N 2.014 110.711 108.800 -0.172 0.000 3.108 395 G HA2 0.620 4.590 3.960 0.018 0.000 0.268 395 G HA3 0.620 4.590 3.960 0.018 0.000 0.268 395 G C -0.765 174.087 174.900 -0.080 0.000 1.361 395 G CA -0.562 44.469 45.100 -0.115 0.000 1.047 395 G HN 0.601 nan 8.290 nan 0.000 0.540 396 E N -0.269 119.915 120.200 -0.026 0.000 2.438 396 E HA 0.073 4.434 4.350 0.018 0.000 0.261 396 E C 1.046 177.640 176.600 -0.010 0.000 1.103 396 E CA 0.861 57.264 56.400 0.004 0.000 0.959 396 E CB 0.218 29.934 29.700 0.027 0.000 0.958 396 E HN 0.658 nan 8.360 nan 0.000 0.447 397 N N 1.861 120.566 118.700 0.008 0.000 2.850 397 N HA -0.231 4.519 4.740 0.018 0.000 0.249 397 N C -0.543 174.958 175.510 -0.015 0.000 1.060 397 N CA 0.388 53.441 53.050 0.006 0.000 0.825 397 N CB -0.425 38.065 38.487 0.005 0.000 1.132 397 N HN 0.425 nan 8.380 nan 0.000 0.564 398 L N -1.534 119.661 121.223 -0.046 0.000 3.843 398 L HA -0.195 4.155 4.340 0.018 0.000 0.411 398 L C -0.169 176.647 176.870 -0.090 0.000 1.205 398 L CA 0.881 55.662 54.840 -0.098 0.000 0.945 398 L CB -2.185 39.852 42.059 -0.037 0.000 1.929 398 L HN 0.220 nan 8.230 nan 0.000 0.934 399 V N -0.256 119.610 119.914 -0.080 0.000 2.529 399 V HA 0.057 4.188 4.120 0.018 0.000 0.292 399 V C 0.971 177.008 176.094 -0.094 0.000 1.028 399 V CA -0.025 62.237 62.300 -0.064 0.000 1.074 399 V CB 0.889 32.685 31.823 -0.046 0.000 0.958 399 V HN 0.515 nan 8.190 nan 0.000 0.481 400 C N 6.267 125.527 119.300 -0.066 0.000 2.411 400 C HA 0.688 5.158 4.460 0.018 0.000 0.330 400 C C 0.120 175.093 174.990 -0.028 0.000 1.224 400 C CA -1.199 57.782 59.018 -0.062 0.000 1.770 400 C CB 0.928 28.642 27.740 -0.045 0.000 2.297 400 C HN 0.869 nan 8.230 nan 0.000 0.507 401 K N 1.444 121.827 120.400 -0.029 0.000 2.469 401 K HA 0.560 4.890 4.320 0.018 0.000 0.254 401 K C -1.390 175.199 176.600 -0.018 0.000 0.939 401 K CA -0.655 55.624 56.287 -0.014 0.000 0.812 401 K CB 2.140 34.628 32.500 -0.020 0.000 1.301 401 K HN 0.371 nan 8.250 nan 0.000 0.433 402 V N 2.240 122.146 119.914 -0.014 0.000 2.521 402 V HA 0.314 4.445 4.120 0.018 0.000 0.286 402 V C 0.146 176.221 176.094 -0.032 0.000 1.034 402 V CA 0.109 62.398 62.300 -0.019 0.000 1.045 402 V CB 0.700 32.525 31.823 0.004 0.000 0.974 402 V HN 0.921 nan 8.190 nan 0.000 0.480 403 A N 4.198 126.964 122.820 -0.090 0.000 2.437 403 A HA 0.853 5.184 4.320 0.018 0.000 0.292 403 A C -1.056 176.366 177.584 -0.271 0.000 1.173 403 A CA -0.570 51.350 52.037 -0.194 0.000 0.785 403 A CB 1.861 20.692 19.000 -0.281 0.000 1.351 403 A HN 0.670 nan 8.150 nan 0.000 0.431 404 D N -0.626 119.548 120.400 -0.377 0.000 2.602 404 D HA 0.466 5.117 4.640 0.018 0.000 0.245 404 D C -0.870 175.276 176.300 -0.256 0.000 1.325 404 D CA -0.255 53.522 54.000 -0.371 0.000 0.952 404 D CB 0.620 41.205 40.800 -0.358 0.000 1.317 404 D HN 0.304 nan 8.370 nan 0.000 0.577 405 F N 1.908 121.844 119.950 -0.023 0.000 2.693 405 F HA 0.369 4.907 4.527 0.019 0.000 0.303 405 F C 1.772 177.557 175.800 -0.025 0.000 1.097 405 F CA -0.057 57.927 58.000 -0.027 0.000 1.330 405 F CB 0.462 39.455 39.000 -0.011 0.000 1.067 405 F HN 0.555 nan 8.300 nan 0.000 0.565 422 A N -0.888 121.871 122.820 -0.103 0.000 2.713 422 A HA 0.788 5.119 4.320 0.018 0.000 0.212 422 A C 0.701 178.263 177.584 -0.036 0.000 2.263 422 A CA 0.333 52.339 52.037 -0.053 0.000 1.645 422 A CB -0.116 18.860 19.000 -0.041 0.000 1.159 422 A HN 0.459 nan 8.150 nan 0.000 0.394 423 K N -0.759 119.619 120.400 -0.038 0.000 2.102 423 K HA 0.550 4.881 4.320 0.018 0.000 0.244 423 K C -1.869 174.749 176.600 0.030 0.000 1.021 423 K CA -0.060 56.242 56.287 0.024 0.000 0.913 423 K CB 0.706 33.231 32.500 0.042 0.000 1.062 423 K HN 0.331 nan 8.250 nan 0.000 0.485 424 F N 1.689 121.683 119.950 0.074 0.000 2.607 424 F HA 0.235 4.773 4.527 0.017 0.000 0.322 424 F C -1.962 173.920 175.800 0.136 0.000 1.176 424 F CA -2.582 55.478 58.000 0.100 0.000 0.977 424 F CB 1.691 40.742 39.000 0.087 0.000 1.242 424 F HN 0.258 nan 8.300 nan 0.000 0.465 425 P HA 0.200 nan 4.420 nan 0.000 0.220 425 P C 1.257 178.807 177.300 0.417 0.000 1.806 425 P CA 0.209 63.588 63.100 0.465 0.000 0.976 425 P CB -0.043 31.855 31.700 0.330 0.000 1.952 426 I N 1.110 121.774 120.570 0.156 0.000 2.335 426 I HA -0.262 3.919 4.170 0.018 0.000 0.251 426 I C 1.898 177.967 176.117 -0.079 0.000 1.129 426 I CA 1.593 62.765 61.300 -0.213 0.000 1.402 426 I CB 0.116 37.955 38.000 -0.268 0.000 1.069 426 I HN -0.018 nan 8.210 nan 0.000 0.424 427 K N -0.416 120.038 120.400 0.090 0.000 2.283 427 K HA -0.133 4.198 4.320 0.018 0.000 0.202 427 K C 1.363 177.973 176.600 0.017 0.000 1.048 427 K CA 1.100 57.368 56.287 -0.032 0.000 0.948 427 K CB -0.121 32.261 32.500 -0.196 0.000 0.742 427 K HN 0.498 nan 8.250 nan 0.000 0.458 428 W N 1.119 122.528 121.300 0.182 0.000 3.220 428 W HA 0.140 4.810 4.660 0.017 0.000 0.328 428 W C -0.136 176.555 176.519 0.286 0.000 1.205 428 W CA -0.031 57.468 57.345 0.257 0.000 1.773 428 W CB 0.651 30.237 29.460 0.210 0.000 1.086 428 W HN -0.204 nan 8.180 nan 0.000 0.622 429 T N 1.163 115.880 114.554 0.272 0.000 2.779 429 T HA 0.509 4.870 4.350 0.018 0.000 0.280 429 T C 0.256 174.697 174.700 -0.430 0.000 0.987 429 T CA -0.367 61.754 62.100 0.034 0.000 0.966 429 T CB 1.993 70.820 68.868 -0.068 0.000 0.933 429 T HN -0.032 nan 8.240 nan 0.000 0.442 430 A N 5.889 128.340 122.820 -0.614 0.000 2.561 430 A HA 0.272 4.603 4.320 0.018 0.000 0.234 430 A C -0.733 176.293 177.584 -0.930 0.000 1.055 430 A CA -0.849 50.453 52.037 -1.225 0.000 0.756 430 A CB -0.065 18.588 19.000 -0.578 0.000 0.986 430 A HN 0.558 nan 8.150 nan 0.000 0.505 431 P HA -0.241 nan 4.420 nan 0.000 0.216 431 P C 1.117 178.113 177.300 -0.506 0.000 1.153 431 P CA 1.767 64.471 63.100 -0.660 0.000 0.858 431 P CB -0.007 31.362 31.700 -0.551 0.000 0.789 432 E N 0.426 120.393 120.200 -0.388 0.000 2.338 432 E HA -0.088 4.273 4.350 0.018 0.000 0.197 432 E C 1.707 178.136 176.600 -0.286 0.000 1.007 432 E CA 1.323 57.600 56.400 -0.204 0.000 0.849 432 E CB -0.886 28.774 29.700 -0.066 0.000 0.774 432 E HN 0.209 nan 8.360 nan 0.000 0.506 433 A N 1.616 124.139 122.820 -0.495 0.000 1.887 433 A HA 0.403 4.734 4.320 0.018 0.000 0.210 433 A C 2.483 179.735 177.584 -0.554 0.000 1.221 433 A CA 1.267 52.824 52.037 -0.801 0.000 0.635 433 A CB -0.639 17.572 19.000 -1.316 0.000 0.881 433 A HN 0.340 nan 8.150 nan 0.000 0.456 434 A N -0.144 122.369 122.820 -0.511 0.000 1.908 434 A HA -0.032 4.299 4.320 0.018 0.000 0.218 434 A C 2.167 179.588 177.584 -0.272 0.000 1.181 434 A CA 1.606 53.370 52.037 -0.457 0.000 0.627 434 A CB -0.550 18.004 19.000 -0.743 0.000 0.818 434 A HN 0.451 nan 8.150 nan 0.000 0.445 435 L N -2.865 118.064 121.223 -0.489 0.000 2.084 435 L HA -0.033 4.317 4.340 0.018 0.000 0.202 435 L C 1.645 178.172 176.870 -0.572 0.000 1.074 435 L CA 0.976 55.392 54.840 -0.705 0.000 0.757 435 L CB -0.237 41.027 42.059 -1.325 0.000 0.918 435 L HN 0.514 nan 8.230 nan 0.000 0.444 436 Y N -0.813 119.462 120.300 -0.041 0.000 2.557 436 Y HA 0.416 4.976 4.550 0.017 0.000 0.247 436 Y C 1.481 177.399 175.900 0.030 0.000 1.164 436 Y CA -0.319 57.776 58.100 -0.008 0.000 1.218 436 Y CB -0.010 38.431 38.460 -0.032 0.000 1.210 436 Y HN 0.193 nan 8.280 nan 0.000 0.529 437 G N 1.525 110.402 108.800 0.128 0.000 2.179 437 G HA2 -0.389 3.582 3.960 0.018 0.000 0.257 437 G HA3 -0.389 3.582 3.960 0.018 0.000 0.257 437 G C 0.534 175.565 174.900 0.218 0.000 1.010 437 G CA 0.210 45.455 45.100 0.241 0.000 0.736 437 G HN 0.422 nan 8.290 nan 0.000 0.513 438 R N 0.070 120.594 120.500 0.040 0.000 3.266 438 R HA 0.501 4.852 4.340 0.018 0.000 0.224 438 R C -0.424 175.851 176.300 -0.042 0.000 1.525 438 R CA -0.628 55.499 56.100 0.045 0.000 1.364 438 R CB -0.585 29.741 30.300 0.043 0.000 1.276 438 R HN 0.092 nan 8.270 nan 0.000 0.660 439 F N 2.329 122.322 119.950 0.071 0.000 2.421 439 F HA 0.209 4.746 4.527 0.017 0.000 0.358 439 F C 1.021 176.868 175.800 0.077 0.000 1.115 439 F CA 0.227 58.278 58.000 0.084 0.000 1.160 439 F CB 1.362 40.417 39.000 0.091 0.000 1.123 439 F HN 0.361 nan 8.300 nan 0.000 0.508 440 T N -0.013 114.677 114.554 0.226 0.000 2.831 440 T HA 0.340 4.701 4.350 0.018 0.000 0.287 440 T C 0.732 175.556 174.700 0.207 0.000 1.070 440 T CA -0.720 61.485 62.100 0.175 0.000 1.010 440 T CB 1.084 70.018 68.868 0.110 0.000 1.264 440 T HN 0.344 nan 8.240 nan 0.000 0.532 441 I N 0.869 121.548 120.570 0.183 0.000 2.399 441 I HA -0.090 4.091 4.170 0.018 0.000 0.254 441 I C 1.936 178.188 176.117 0.224 0.000 1.146 441 I CA 1.617 63.062 61.300 0.242 0.000 1.412 441 I CB -0.382 37.746 38.000 0.213 0.000 1.076 441 I HN 0.501 nan 8.210 nan 0.000 0.432 442 K N 0.192 120.676 120.400 0.140 0.000 2.155 442 K HA 0.026 4.356 4.320 0.018 0.000 0.203 442 K C 2.308 179.006 176.600 0.164 0.000 1.052 442 K CA 1.376 57.722 56.287 0.099 0.000 0.948 442 K CB -0.836 31.702 32.500 0.063 0.000 0.728 442 K HN 0.547 nan 8.250 nan 0.000 0.448 443 S N 1.345 117.147 115.700 0.169 0.000 2.402 443 S HA -0.117 4.364 4.470 0.018 0.000 0.229 443 S C 1.449 176.247 174.600 0.330 0.000 1.021 443 S CA 1.046 59.358 58.200 0.186 0.000 0.974 443 S CB -0.172 63.046 63.200 0.030 0.000 0.800 443 S HN 0.130 nan 8.310 nan 0.000 0.484 444 D N 1.750 122.370 120.400 0.367 0.000 2.144 444 D HA -0.028 4.622 4.640 0.018 0.000 0.199 444 D C 2.119 178.743 176.300 0.540 0.000 0.984 444 D CA 0.941 55.225 54.000 0.473 0.000 0.834 444 D CB -0.546 40.564 40.800 0.518 0.000 0.955 444 D HN 0.329 nan 8.370 nan 0.000 0.465 445 V N 1.071 121.149 119.914 0.274 0.000 2.332 445 V HA -0.215 3.916 4.120 0.018 0.000 0.248 445 V C 2.190 178.420 176.094 0.228 0.000 1.055 445 V CA 1.334 63.604 62.300 -0.049 0.000 1.038 445 V CB -0.481 31.142 31.823 -0.334 0.000 0.651 445 V HN 0.394 nan 8.190 nan 0.000 0.450 446 W N 1.097 122.495 121.300 0.164 0.000 2.335 446 W HA -0.214 4.456 4.660 0.016 0.000 0.311 446 W C 2.535 179.287 176.519 0.388 0.000 1.213 446 W CA 2.166 59.685 57.345 0.290 0.000 1.274 446 W CB -0.564 29.034 29.460 0.230 0.000 1.148 446 W HN 0.331 nan 8.180 nan 0.000 0.498 447 S N 0.678 116.788 115.700 0.683 0.000 2.383 447 S HA -0.237 4.244 4.470 0.018 0.000 0.229 447 S C 1.556 176.443 174.600 0.478 0.000 1.030 447 S CA 1.636 60.198 58.200 0.603 0.000 1.002 447 S CB -1.029 62.478 63.200 0.512 0.000 0.829 447 S HN 0.322 nan 8.310 nan 0.000 0.467 448 F N 2.542 122.679 119.950 0.311 0.000 2.171 448 F HA -0.007 4.534 4.527 0.022 0.000 0.300 448 F C 2.258 178.123 175.800 0.108 0.000 1.090 448 F CA 1.127 59.269 58.000 0.235 0.000 1.293 448 F CB -0.938 38.243 39.000 0.303 0.000 1.013 448 F HN 0.217 nan 8.300 nan 0.000 0.486 449 G N 1.086 109.926 108.800 0.068 0.000 2.440 449 G HA2 -0.248 3.723 3.960 0.018 0.000 0.218 449 G HA3 -0.248 3.723 3.960 0.018 0.000 0.218 449 G C 1.634 176.588 174.900 0.091 0.000 1.154 449 G CA 1.163 46.118 45.100 -0.243 0.000 0.767 449 G HN 0.350 nan 8.290 nan 0.000 0.552 450 I N 0.685 121.469 120.570 0.356 0.000 2.315 450 I HA -0.044 4.137 4.170 0.018 0.000 0.248 450 I C 2.673 178.861 176.117 0.118 0.000 1.117 450 I CA 0.602 62.030 61.300 0.214 0.000 1.404 450 I CB -1.197 36.838 38.000 0.058 0.000 1.071 450 I HN 0.167 nan 8.210 nan 0.000 0.419 451 L N 0.480 121.785 121.223 0.137 0.000 2.127 451 L HA -0.205 4.146 4.340 0.018 0.000 0.211 451 L C 2.567 179.352 176.870 -0.142 0.000 1.089 451 L CA 1.198 56.064 54.840 0.043 0.000 0.757 451 L CB -0.094 41.941 42.059 -0.039 0.000 0.899 451 L HN 0.184 nan 8.230 nan 0.000 0.434 452 L N -0.655 120.385 121.223 -0.305 0.000 2.131 452 L HA -0.211 4.140 4.340 0.018 0.000 0.210 452 L C 2.680 179.482 176.870 -0.112 0.000 1.092 452 L CA 1.778 56.447 54.840 -0.284 0.000 0.759 452 L CB -0.876 40.961 42.059 -0.370 0.000 0.903 452 L HN 0.493 nan 8.230 nan 0.000 0.435 453 T N -3.743 110.789 114.554 -0.037 0.000 2.857 453 T HA -0.138 4.223 4.350 0.018 0.000 0.266 453 T C 1.603 176.303 174.700 0.001 0.000 1.048 453 T CA 0.819 62.917 62.100 -0.003 0.000 1.139 453 T CB -0.191 68.683 68.868 0.009 0.000 0.874 453 T HN 0.325 nan 8.240 nan 0.000 0.455 454 E N 1.052 121.270 120.200 0.030 0.000 2.058 454 E HA -0.063 4.298 4.350 0.018 0.000 0.194 454 E C 2.203 178.837 176.600 0.057 0.000 0.997 454 E CA 1.290 57.738 56.400 0.081 0.000 0.801 454 E CB -0.367 29.441 29.700 0.181 0.000 0.746 454 E HN 0.474 nan 8.360 nan 0.000 0.450 455 L N 0.554 121.791 121.223 0.024 0.000 2.141 455 L HA -0.129 4.222 4.340 0.018 0.000 0.209 455 L C 2.593 179.475 176.870 0.021 0.000 1.094 455 L CA 1.465 56.316 54.840 0.019 0.000 0.763 455 L CB -0.332 41.713 42.059 -0.023 0.000 0.908 455 L HN 0.285 nan 8.230 nan 0.000 0.437 456 T N -5.919 108.639 114.554 0.006 0.000 3.081 456 T HA -0.015 4.345 4.350 0.018 0.000 0.250 456 T C 1.250 175.964 174.700 0.023 0.000 1.100 456 T CA 0.707 62.817 62.100 0.016 0.000 1.038 456 T CB -0.228 68.645 68.868 0.008 0.000 0.962 456 T HN 0.339 nan 8.240 nan 0.000 0.516 457 T N -0.838 113.729 114.554 0.022 0.000 3.228 457 T HA 0.351 4.712 4.350 0.018 0.000 0.278 457 T C 0.190 174.906 174.700 0.026 0.000 1.014 457 T CA -0.727 61.384 62.100 0.018 0.000 0.904 457 T CB -0.141 68.731 68.868 0.007 0.000 1.110 457 T HN 0.085 nan 8.240 nan 0.000 0.541 458 K N 0.902 121.323 120.400 0.036 0.000 3.129 458 K HA -0.168 4.162 4.320 0.018 0.000 0.273 458 K C 1.116 177.747 176.600 0.052 0.000 1.123 458 K CA 0.858 57.168 56.287 0.038 0.000 0.800 458 K CB -2.363 30.144 32.500 0.011 0.000 1.238 458 K HN 1.361 nan 8.250 nan 0.000 0.492 459 G N -0.130 108.713 108.800 0.073 0.000 2.132 459 G HA2 -0.314 3.657 3.960 0.018 0.000 0.234 459 G HA3 -0.314 3.657 3.960 0.018 0.000 0.234 459 G C -0.027 174.936 174.900 0.105 0.000 0.989 459 G CA 0.206 45.367 45.100 0.102 0.000 0.676 459 G HN 0.206 nan 8.290 nan 0.000 0.522 460 R N 0.002 120.546 120.500 0.072 0.000 2.643 460 R HA 0.384 4.735 4.340 0.018 0.000 0.270 460 R C 0.956 177.301 176.300 0.075 0.000 1.061 460 R CA -0.505 55.631 56.100 0.060 0.000 1.107 460 R CB 0.581 30.895 30.300 0.024 0.000 0.999 460 R HN 0.196 nan 8.270 nan 0.000 0.460 461 V N 6.131 126.097 119.914 0.086 0.000 2.599 461 V HA 0.020 4.150 4.120 0.018 0.000 0.300 461 V C -1.488 174.570 176.094 -0.062 0.000 1.034 461 V CA -0.753 61.593 62.300 0.077 0.000 1.115 461 V CB 0.338 32.229 31.823 0.113 0.000 0.934 461 V HN 0.659 nan 8.190 nan 0.000 0.485 462 P HA 0.139 nan 4.420 nan 0.000 0.272 462 P C -0.621 176.574 177.300 -0.176 0.000 1.230 462 P CA -0.187 62.705 63.100 -0.348 0.000 0.788 462 P CB 0.074 31.399 31.700 -0.624 0.000 0.949 463 Y N -2.992 117.219 120.300 -0.149 0.000 3.057 463 Y HA -0.164 4.396 4.550 0.018 0.000 0.192 463 Y C -1.696 174.160 175.900 -0.073 0.000 1.448 463 Y CA -0.520 57.525 58.100 -0.091 0.000 1.065 463 Y CB -2.733 35.652 38.460 -0.125 0.000 1.369 463 Y HN 0.365 nan 8.280 nan 0.000 0.460 464 P HA 0.147 nan 4.420 nan 0.000 0.264 464 P C 1.227 178.541 177.300 0.023 0.000 1.183 464 P CA 1.921 65.033 63.100 0.021 0.000 0.763 464 P CB 0.886 32.590 31.700 0.006 0.000 0.807 465 G N 1.662 110.471 108.800 0.015 0.000 2.304 465 G HA2 -0.304 3.667 3.960 0.018 0.000 0.252 465 G HA3 -0.304 3.667 3.960 0.018 0.000 0.252 465 G C 0.206 175.100 174.900 -0.010 0.000 1.014 465 G CA 0.182 45.283 45.100 0.002 0.000 0.619 465 G HN 0.482 nan 8.290 nan 0.000 0.525 466 M N 0.955 120.551 119.600 -0.006 0.000 2.288 466 M HA 0.584 5.075 4.480 0.018 0.000 0.334 466 M C 0.897 177.175 176.300 -0.038 0.000 1.150 466 M CA -0.540 54.736 55.300 -0.041 0.000 1.118 466 M CB 1.730 34.291 32.600 -0.065 0.000 1.501 466 M HN 0.496 nan 8.290 nan 0.000 0.462 467 V N -0.519 119.357 119.914 -0.063 0.000 3.096 467 V HA 0.481 4.612 4.120 0.018 0.000 0.319 467 V C 0.724 176.764 176.094 -0.091 0.000 1.103 467 V CA -0.890 61.379 62.300 -0.051 0.000 1.016 467 V CB 1.258 33.059 31.823 -0.036 0.000 1.090 467 V HN 0.858 nan 8.190 nan 0.000 0.449 468 N N 0.838 119.496 118.700 -0.070 0.000 2.049 468 N HA -0.238 4.512 4.740 0.018 0.000 0.198 468 N C 1.673 177.100 175.510 -0.138 0.000 1.030 468 N CA 2.479 55.468 53.050 -0.101 0.000 0.870 468 N CB -0.806 37.651 38.487 -0.049 0.000 1.045 468 N HN 0.793 nan 8.380 nan 0.000 0.434 469 R N 1.157 121.594 120.500 -0.104 0.000 2.092 469 R HA -0.001 4.350 4.340 0.018 0.000 0.231 469 R C 1.906 178.125 176.300 -0.135 0.000 1.119 469 R CA 1.249 57.284 56.100 -0.109 0.000 0.970 469 R CB -0.099 30.156 30.300 -0.074 0.000 0.864 469 R HN 0.451 nan 8.270 nan 0.000 0.440 470 E N -0.866 119.249 120.200 -0.141 0.000 2.072 470 E HA -0.145 4.216 4.350 0.018 0.000 0.191 470 E C 1.918 178.377 176.600 -0.235 0.000 0.985 470 E CA 1.454 57.754 56.400 -0.167 0.000 0.801 470 E CB -0.070 29.536 29.700 -0.157 0.000 0.750 470 E HN 0.070 nan 8.360 nan 0.000 0.452 471 V N 1.729 121.464 119.914 -0.299 0.000 2.252 471 V HA -0.302 3.829 4.120 0.018 0.000 0.249 471 V C 2.366 178.237 176.094 -0.371 0.000 1.056 471 V CA 1.688 63.704 62.300 -0.474 0.000 1.022 471 V CB -0.518 30.940 31.823 -0.608 0.000 0.641 471 V HN 0.267 nan 8.190 nan 0.000 0.445 472 L N -0.403 120.647 121.223 -0.288 0.000 2.017 472 L HA -0.190 4.161 4.340 0.018 0.000 0.208 472 L C 2.505 179.265 176.870 -0.184 0.000 1.073 472 L CA 1.781 56.475 54.840 -0.245 0.000 0.745 472 L CB -0.705 41.221 42.059 -0.221 0.000 0.894 472 L HN 0.378 nan 8.230 nan 0.000 0.432 473 D N -0.574 119.733 120.400 -0.156 0.000 2.087 473 D HA -0.209 4.442 4.640 0.018 0.000 0.192 473 D C 2.289 178.528 176.300 -0.102 0.000 0.993 473 D CA 1.184 55.115 54.000 -0.115 0.000 0.828 473 D CB -0.229 40.508 40.800 -0.104 0.000 0.968 473 D HN 0.315 nan 8.370 nan 0.000 0.448 474 Q N 0.390 120.109 119.800 -0.136 0.000 2.050 474 Q HA -0.105 4.245 4.340 0.018 0.000 0.202 474 Q C 2.604 178.611 176.000 0.010 0.000 0.980 474 Q CA 1.185 56.927 55.803 -0.102 0.000 0.840 474 Q CB -0.576 28.011 28.738 -0.252 0.000 0.898 474 Q HN 0.405 nan 8.270 nan 0.000 0.424 475 V N -1.120 118.775 119.914 -0.030 0.000 2.515 475 V HA -0.167 3.964 4.120 0.018 0.000 0.250 475 V C 2.036 178.159 176.094 0.047 0.000 1.058 475 V CA 2.020 64.356 62.300 0.061 0.000 1.064 475 V CB -0.456 31.391 31.823 0.041 0.000 0.675 475 V HN 0.070 nan 8.190 nan 0.000 0.461 476 E N 1.129 121.314 120.200 -0.025 0.000 2.106 476 E HA -0.098 4.262 4.350 0.018 0.000 0.192 476 E C 2.314 178.923 176.600 0.015 0.000 0.984 476 E CA 1.283 57.670 56.400 -0.022 0.000 0.806 476 E CB -0.370 29.295 29.700 -0.058 0.000 0.750 476 E HN 0.617 nan 8.360 nan 0.000 0.458 477 R N -1.462 119.051 120.500 0.021 0.000 2.323 477 R HA 0.098 4.449 4.340 0.018 0.000 0.198 477 R C 0.828 177.173 176.300 0.074 0.000 0.988 477 R CA 0.634 56.758 56.100 0.039 0.000 1.041 477 R CB 0.183 30.499 30.300 0.026 0.000 0.926 477 R HN 0.316 nan 8.270 nan 0.000 0.476 478 G N -0.227 108.634 108.800 0.101 0.000 2.179 478 G HA2 -0.321 3.650 3.960 0.018 0.000 0.220 478 G HA3 -0.321 3.650 3.960 0.018 0.000 0.220 478 G C -0.146 174.839 174.900 0.140 0.000 0.990 478 G CA -0.261 44.908 45.100 0.115 0.000 0.646 478 G HN 0.410 nan 8.290 nan 0.000 0.517 479 Y N 2.711 123.035 120.300 0.040 0.000 2.610 479 Y HA 0.532 5.093 4.550 0.018 0.000 0.332 479 Y C 0.590 176.525 175.900 0.059 0.000 1.201 479 Y CA 0.104 58.232 58.100 0.046 0.000 1.465 479 Y CB 0.495 38.973 38.460 0.030 0.000 1.283 479 Y HN 0.196 nan 8.280 nan 0.000 0.563 480 R N 6.400 126.571 120.500 -0.548 0.000 2.673 480 R HA 0.311 4.662 4.340 0.018 0.000 0.281 480 R C -0.771 175.128 176.300 -0.668 0.000 0.991 480 R CA -1.143 54.706 56.100 -0.419 0.000 0.896 480 R CB 1.761 32.014 30.300 -0.079 0.000 1.201 480 R HN 0.872 nan 8.270 nan 0.000 0.457 481 M N 4.133 123.422 119.600 -0.517 0.000 2.246 481 M HA 0.045 4.536 4.480 0.018 0.000 0.327 481 M C -1.617 174.663 176.300 -0.033 0.000 1.090 481 M CA -0.354 54.755 55.300 -0.319 0.000 1.087 481 M CB 0.210 32.586 32.600 -0.374 0.000 1.587 481 M HN 0.217 nan 8.290 nan 0.000 0.444 482 P HA 0.067 nan 4.420 nan 0.000 0.276 482 P C -0.755 176.300 177.300 -0.408 0.000 1.261 482 P CA -0.705 62.268 63.100 -0.212 0.000 0.800 482 P CB 0.529 32.133 31.700 -0.161 0.000 1.066 483 C N 2.467 121.214 119.300 -0.922 0.000 2.517 483 C HA 0.102 4.573 4.460 0.018 0.000 0.403 483 C C -1.851 173.012 174.990 -0.211 0.000 1.467 483 C CA -0.705 57.943 59.018 -0.617 0.000 1.542 483 C CB -1.877 25.578 27.740 -0.474 0.000 2.482 483 C HN 0.409 nan 8.230 nan 0.000 0.610 484 P HA 0.166 nan 4.420 nan 0.000 0.268 484 P C -2.334 174.949 177.300 -0.029 0.000 1.208 484 P CA -0.548 62.528 63.100 -0.041 0.000 0.777 484 P CB -0.005 31.692 31.700 -0.006 0.000 0.875 485 P HA -0.087 nan 4.420 nan 0.000 0.262 485 P C 0.048 177.360 177.300 0.019 0.000 1.182 485 P CA 0.699 63.796 63.100 -0.004 0.000 0.761 485 P CB 0.163 31.861 31.700 -0.002 0.000 0.795 486 E N -1.931 118.286 120.200 0.028 0.000 3.547 486 E HA -0.245 4.116 4.350 0.018 0.000 0.300 486 E C 0.136 176.792 176.600 0.093 0.000 0.857 486 E CA 0.461 56.896 56.400 0.058 0.000 1.039 486 E CB -1.893 27.845 29.700 0.064 0.000 1.524 486 E HN 0.528 nan 8.360 nan 0.000 0.457 487 C N 1.669 121.012 119.300 0.071 0.000 2.415 487 C HA 0.388 4.859 4.460 0.018 0.000 0.369 487 C C -2.028 173.027 174.990 0.109 0.000 1.279 487 C CA -1.913 57.159 59.018 0.092 0.000 1.886 487 C CB -0.090 27.683 27.740 0.055 0.000 2.468 487 C HN 0.039 nan 8.230 nan 0.000 0.553 488 P HA 0.101 nan 4.420 nan 0.000 0.267 488 P C 0.526 177.915 177.300 0.148 0.000 1.200 488 P CA 0.447 63.649 63.100 0.171 0.000 0.772 488 P CB 0.521 32.372 31.700 0.252 0.000 0.855 489 E N 2.322 122.593 120.200 0.118 0.000 2.130 489 E HA -0.216 4.145 4.350 0.018 0.000 0.196 489 E C 1.727 178.415 176.600 0.146 0.000 0.998 489 E CA 2.258 58.731 56.400 0.122 0.000 0.806 489 E CB -0.701 29.050 29.700 0.084 0.000 0.738 489 E HN 0.460 nan 8.360 nan 0.000 0.459 490 S N -0.310 115.486 115.700 0.160 0.000 2.400 490 S HA -0.179 4.302 4.470 0.018 0.000 0.232 490 S C 1.960 176.721 174.600 0.269 0.000 1.025 490 S CA 1.174 59.500 58.200 0.210 0.000 0.993 490 S CB -0.494 62.835 63.200 0.215 0.000 0.808 490 S HN 0.304 nan 8.310 nan 0.000 0.478 491 L N 1.663 123.039 121.223 0.255 0.000 2.156 491 L HA 0.043 4.393 4.340 0.018 0.000 0.208 491 L C 2.512 179.372 176.870 -0.016 0.000 1.095 491 L CA 1.856 56.757 54.840 0.101 0.000 0.770 491 L CB -0.990 41.060 42.059 -0.015 0.000 0.914 491 L HN 0.548 nan 8.230 nan 0.000 0.439 492 H N -1.185 117.850 119.070 -0.058 0.000 2.428 492 H HA -0.117 4.451 4.556 0.019 0.000 0.296 492 H C 1.283 176.497 175.328 -0.190 0.000 1.062 492 H CA 1.430 57.403 56.048 -0.126 0.000 1.350 492 H CB 0.354 30.079 29.762 -0.062 0.000 1.403 492 H HN 0.350 nan 8.280 nan 0.000 0.533 493 D N 0.849 121.130 120.400 -0.199 0.000 2.117 493 D HA -0.133 4.518 4.640 0.018 0.000 0.198 493 D C 2.400 178.485 176.300 -0.357 0.000 0.982 493 D CA 0.422 54.273 54.000 -0.248 0.000 0.828 493 D CB -0.331 40.419 40.800 -0.083 0.000 0.967 493 D HN 0.283 nan 8.370 nan 0.000 0.464 494 L N 0.516 121.536 121.223 -0.338 0.000 2.013 494 L HA -0.179 4.172 4.340 0.018 0.000 0.212 494 L C 2.341 178.869 176.870 -0.571 0.000 1.073 494 L CA 1.572 56.143 54.840 -0.448 0.000 0.753 494 L CB -0.452 41.350 42.059 -0.428 0.000 0.890 494 L HN 0.019 nan 8.230 nan 0.000 0.432 495 M N -2.129 117.042 119.600 -0.715 0.000 2.082 495 M HA -0.321 4.170 4.480 0.018 0.000 0.258 495 M C 2.411 177.751 176.300 -1.600 0.000 1.069 495 M CA 2.083 56.620 55.300 -1.270 0.000 1.102 495 M CB -0.937 30.853 32.600 -1.351 0.000 1.336 495 M HN 0.365 nan 8.290 nan 0.000 0.404 496 C N 0.213 118.877 119.300 -1.059 0.000 2.422 496 C HA -0.141 4.330 4.460 0.018 0.000 0.279 496 C C 2.687 177.418 174.990 -0.431 0.000 1.305 496 C CA 0.864 59.510 59.018 -0.621 0.000 1.757 496 C CB -1.128 26.355 27.740 -0.429 0.000 1.962 496 C HN 0.569 nan 8.230 nan 0.000 0.499 497 Q N -0.873 118.663 119.800 -0.441 0.000 2.119 497 Q HA -0.166 4.184 4.340 0.018 0.000 0.201 497 Q C 2.262 178.065 176.000 -0.330 0.000 0.972 497 Q CA 1.631 57.238 55.803 -0.327 0.000 0.847 497 Q CB -0.265 28.279 28.738 -0.324 0.000 0.903 497 Q HN 0.695 nan 8.270 nan 0.000 0.433 498 C N -0.486 118.517 119.300 -0.494 0.000 2.432 498 C HA -0.096 4.374 4.460 0.018 0.000 0.282 498 C C 1.113 175.895 174.990 -0.346 0.000 1.388 498 C CA 0.066 58.825 59.018 -0.432 0.000 1.777 498 C CB -0.742 26.663 27.740 -0.558 0.000 1.882 498 C HN 0.619 nan 8.230 nan 0.000 0.520 499 W N 1.119 122.134 121.300 -0.474 0.000 3.194 499 W HA 0.346 5.018 4.660 0.020 0.000 0.408 499 W C 0.613 177.000 176.519 -0.220 0.000 1.072 499 W CA -0.973 55.884 57.345 -0.813 0.000 1.953 499 W CB -1.064 27.749 29.460 -1.079 0.000 1.091 499 W HN 0.277 nan 8.180 nan 0.000 0.699 500 R N 1.236 121.809 120.500 0.122 0.000 2.489 500 R HA 0.008 4.359 4.340 0.018 0.000 0.287 500 R C 1.734 178.205 176.300 0.286 0.000 1.053 500 R CA 0.107 56.296 56.100 0.148 0.000 1.036 500 R CB 0.867 31.192 30.300 0.041 0.000 0.966 500 R HN -0.140 nan 8.270 nan 0.000 0.432 501 K N 2.202 122.747 120.400 0.242 0.000 2.097 501 K HA -0.264 4.067 4.320 0.018 0.000 0.214 501 K C 0.314 176.994 176.600 0.133 0.000 1.052 501 K CA 1.928 58.333 56.287 0.196 0.000 0.932 501 K CB -0.021 32.550 32.500 0.119 0.000 0.716 501 K HN 0.573 nan 8.250 nan 0.000 0.455 502 D N -0.662 119.796 120.400 0.096 0.000 2.316 502 D HA 0.067 4.717 4.640 0.018 0.000 0.245 502 D C -1.898 174.440 176.300 0.064 0.000 1.171 502 D CA -2.172 51.864 54.000 0.059 0.000 0.856 502 D CB 1.454 42.273 40.800 0.031 0.000 1.090 502 D HN -0.013 nan 8.370 nan 0.000 0.476 503 P HA -0.153 nan 4.420 nan 0.000 0.216 503 P C 0.826 178.146 177.300 0.033 0.000 1.150 503 P CA 1.016 64.153 63.100 0.062 0.000 0.843 503 P CB 0.371 32.094 31.700 0.038 0.000 0.787 504 E N -0.289 119.919 120.200 0.013 0.000 2.358 504 E HA -0.107 4.254 4.350 0.018 0.000 0.195 504 E C 1.697 178.279 176.600 -0.030 0.000 1.010 504 E CA 0.666 57.060 56.400 -0.009 0.000 0.856 504 E CB -0.446 29.249 29.700 -0.009 0.000 0.795 504 E HN 0.519 nan 8.360 nan 0.000 0.504 505 E N 0.787 120.974 120.200 -0.023 0.000 2.208 505 E HA -0.059 4.301 4.350 0.018 0.000 0.193 505 E C 0.540 177.087 176.600 -0.088 0.000 0.988 505 E CA 0.130 56.500 56.400 -0.051 0.000 0.828 505 E CB -0.035 29.645 29.700 -0.033 0.000 0.763 505 E HN -0.003 nan 8.360 nan 0.000 0.478 506 R N 2.186 122.649 120.500 -0.061 0.000 2.585 506 R HA 0.021 4.372 4.340 0.018 0.000 0.275 506 R C -2.085 174.108 176.300 -0.178 0.000 1.018 506 R CA -0.732 55.305 56.100 -0.104 0.000 1.072 506 R CB 0.024 30.303 30.300 -0.034 0.000 0.953 506 R HN 0.059 nan 8.270 nan 0.000 0.419 507 P HA 0.055 nan 4.420 nan 0.000 0.275 507 P C -0.619 176.534 177.300 -0.245 0.000 1.266 507 P CA -0.449 62.464 63.100 -0.313 0.000 0.793 507 P CB 0.554 32.006 31.700 -0.413 0.000 1.074 508 T N -3.136 111.328 114.554 -0.150 0.000 2.902 508 T HA 0.303 4.664 4.350 0.018 0.000 0.280 508 T C 0.980 175.610 174.700 -0.118 0.000 0.992 508 T CA -0.294 61.742 62.100 -0.107 0.000 1.015 508 T CB 0.035 68.909 68.868 0.011 0.000 1.044 508 T HN 0.082 nan 8.240 nan 0.000 0.520 509 F N 0.145 120.065 119.950 -0.049 0.000 2.293 509 F HA 0.099 4.635 4.527 0.014 0.000 0.300 509 F C 2.568 178.326 175.800 -0.070 0.000 1.086 509 F CA 1.180 59.103 58.000 -0.129 0.000 1.375 509 F CB -0.479 38.427 39.000 -0.156 0.000 1.045 509 F HN 0.872 nan 8.300 nan 0.000 0.516 510 E N -0.325 119.972 120.200 0.162 0.000 2.038 510 E HA -0.328 4.033 4.350 0.018 0.000 0.195 510 E C 2.268 178.931 176.600 0.105 0.000 1.000 510 E CA 1.663 58.131 56.400 0.114 0.000 0.803 510 E CB -0.606 29.157 29.700 0.105 0.000 0.750 510 E HN 0.489 nan 8.360 nan 0.000 0.448 511 Y N 1.202 121.505 120.300 0.005 0.000 2.097 511 Y HA -0.251 4.306 4.550 0.012 0.000 0.282 511 Y C 2.066 177.983 175.900 0.028 0.000 1.152 511 Y CA 2.079 60.182 58.100 0.004 0.000 1.136 511 Y CB -0.333 38.099 38.460 -0.048 0.000 0.975 511 Y HN 0.059 nan 8.280 nan 0.000 0.498 512 L N 0.281 121.537 121.223 0.055 0.000 2.042 512 L HA -0.303 4.048 4.340 0.018 0.000 0.210 512 L C 2.754 179.635 176.870 0.018 0.000 1.076 512 L CA 2.066 56.898 54.840 -0.014 0.000 0.749 512 L CB -0.736 41.239 42.059 -0.140 0.000 0.893 512 L HN 0.395 nan 8.230 nan 0.000 0.432 513 Q N -0.072 119.737 119.800 0.016 0.000 2.079 513 Q HA -0.208 4.142 4.340 0.018 0.000 0.200 513 Q C 2.185 178.201 176.000 0.027 0.000 0.974 513 Q CA 1.737 57.560 55.803 0.034 0.000 0.840 513 Q CB -0.013 28.749 28.738 0.040 0.000 0.898 513 Q HN 0.515 nan 8.270 nan 0.000 0.430 514 A N -0.047 122.766 122.820 -0.012 0.000 1.935 514 A HA -0.064 4.266 4.320 0.018 0.000 0.214 514 A C 1.770 179.319 177.584 -0.059 0.000 1.178 514 A CA 0.549 52.565 52.037 -0.035 0.000 0.640 514 A CB -0.753 18.217 19.000 -0.050 0.000 0.825 514 A HN 0.586 nan 8.150 nan 0.000 0.447 515 F N 0.822 120.603 119.950 -0.281 0.000 2.095 515 F HA -0.177 4.359 4.527 0.015 0.000 0.298 515 F C 1.774 177.527 175.800 -0.078 0.000 1.104 515 F CA 1.949 59.796 58.000 -0.255 0.000 1.232 515 F CB -0.165 38.588 39.000 -0.412 0.000 0.987 515 F HN 0.143 nan 8.300 nan 0.000 0.475 516 L N -0.207 121.081 121.223 0.108 0.000 2.179 516 L HA -0.104 4.247 4.340 0.018 0.000 0.208 516 L C 2.303 179.176 176.870 0.005 0.000 1.096 516 L CA 1.124 55.988 54.840 0.039 0.000 0.779 516 L CB -0.737 41.389 42.059 0.113 0.000 0.922 516 L HN 0.105 nan 8.230 nan 0.000 0.443 517 E N 0.277 120.486 120.200 0.015 0.000 2.085 517 E HA -0.226 4.135 4.350 0.018 0.000 0.194 517 E C 1.096 177.701 176.600 0.008 0.000 0.994 517 E CA 1.426 57.841 56.400 0.025 0.000 0.801 517 E CB -0.008 29.704 29.700 0.020 0.000 0.743 517 E HN 0.422 nan 8.360 nan 0.000 0.453 518 D N -0.806 119.557 120.400 -0.061 0.000 2.340 518 D HA -0.048 4.603 4.640 0.018 0.000 0.220 518 D C 1.074 177.276 176.300 -0.164 0.000 1.039 518 D CA 0.067 54.010 54.000 -0.095 0.000 0.866 518 D CB -0.083 40.639 40.800 -0.131 0.000 0.913 518 D HN 0.174 nan 8.370 nan 0.000 0.523 519 Y N 0.469 120.544 120.300 -0.375 0.000 2.114 519 Y HA -0.281 4.279 4.550 0.016 0.000 0.282 519 Y C 1.436 176.991 175.900 -0.574 0.000 1.165 519 Y CA 1.679 59.395 58.100 -0.639 0.000 1.148 519 Y CB -0.418 37.563 38.460 -0.798 0.000 0.972 519 Y HN -0.054 nan 8.280 nan 0.000 0.504 520 F N -1.315 118.574 119.950 -0.102 0.000 2.748 520 F HA -0.054 4.484 4.527 0.018 0.000 0.299 520 F C 2.030 177.750 175.800 -0.132 0.000 1.154 520 F CA 1.174 59.091 58.000 -0.137 0.000 1.446 520 F CB -0.126 38.846 39.000 -0.048 0.000 1.112 520 F HN -0.030 nan 8.300 nan 0.000 0.584 521 T N -2.337 112.194 114.554 -0.038 0.000 3.045 521 T HA -0.014 4.347 4.350 0.018 0.000 0.239 521 T C 1.998 176.626 174.700 -0.121 0.000 1.008 521 T CA 0.943 63.013 62.100 -0.050 0.000 1.143 521 T CB 0.019 68.873 68.868 -0.023 0.000 0.894 521 T HN 0.020 nan 8.240 nan 0.000 0.451 522 S N 0.921 116.505 115.700 -0.193 0.000 2.470 522 S HA 0.060 4.541 4.470 0.018 0.000 0.222 522 S C 1.935 176.380 174.600 -0.259 0.000 1.024 522 S CA 0.649 58.732 58.200 -0.195 0.000 0.931 522 S CB 0.044 63.132 63.200 -0.186 0.000 0.791 522 S HN 0.467 nan 8.310 nan 0.000 0.513 523 T N 0.661 114.949 114.554 -0.443 0.000 3.114 523 T HA 0.193 4.554 4.350 0.018 0.000 0.240 523 T C 0.275 174.653 174.700 -0.536 0.000 0.983 523 T CA 0.219 62.005 62.100 -0.523 0.000 1.151 523 T CB 0.164 68.554 68.868 -0.796 0.000 0.974 523 T HN 0.035 nan 8.240 nan 0.000 0.442 524 E N 1.978 121.729 120.200 -0.748 0.000 3.170 524 E HA 0.227 4.587 4.350 0.018 0.000 0.212 524 E C -2.052 174.475 176.600 -0.121 0.000 1.143 524 E CA -1.928 54.232 56.400 -0.399 0.000 1.139 524 E CB 1.069 30.528 29.700 -0.403 0.000 1.346 524 E HN 0.325 nan 8.360 nan 0.000 0.432 525 P HA -0.087 nan 4.420 nan 0.000 0.230 525 P C 0.768 178.114 177.300 0.076 0.000 1.158 525 P CA 0.745 63.854 63.100 0.016 0.000 0.769 525 P CB 0.621 32.310 31.700 -0.019 0.000 0.807 526 Q N -1.228 118.611 119.800 0.066 0.000 2.246 526 Q HA 0.059 4.410 4.340 0.018 0.000 0.202 526 Q C 0.168 176.228 176.000 0.101 0.000 0.883 526 Q CA -0.670 55.172 55.803 0.065 0.000 0.952 526 Q CB -0.826 27.927 28.738 0.025 0.000 1.078 526 Q HN 0.389 nan 8.270 nan 0.000 0.493 527 Y N 2.210 122.561 120.300 0.085 0.000 2.717 527 Y HA -0.033 4.528 4.550 0.019 0.000 0.330 527 Y C -0.236 175.720 175.900 0.094 0.000 1.217 527 Y CA 0.440 58.625 58.100 0.140 0.000 1.506 527 Y CB 0.499 39.159 38.460 0.335 0.000 1.268 527 Y HN -0.081 nan 8.280 nan 0.000 0.561 528 Q N 8.357 127.660 119.800 -0.828 0.000 2.340 528 Q HA 0.358 4.709 4.340 0.018 0.000 0.268 528 Q C -2.497 172.942 176.000 -0.934 0.000 1.031 528 Q CA -2.218 53.165 55.803 -0.701 0.000 0.804 528 Q CB 1.713 30.278 28.738 -0.289 0.000 1.286 528 Q HN 0.602 nan 8.270 nan 0.000 0.448 529 P HA 0.117 nan 4.420 nan 0.000 0.266 529 P C -0.184 177.044 177.300 -0.121 0.000 1.195 529 P CA 0.185 63.161 63.100 -0.207 0.000 0.768 529 P CB 0.851 32.546 31.700 -0.008 0.000 0.838 530 G N 1.402 110.191 108.800 -0.018 0.000 3.217 530 G HA2 0.211 4.182 3.960 0.018 0.000 0.213 530 G HA3 0.211 4.182 3.960 0.018 0.000 0.213 530 G C 0.515 175.434 174.900 0.031 0.000 1.294 530 G CA -0.261 44.838 45.100 -0.001 0.000 0.987 530 G HN 0.332 nan 8.290 nan 0.000 0.584 531 E N 0.125 120.342 120.200 0.028 0.000 2.072 531 E HA -0.056 4.305 4.350 0.018 0.000 0.190 531 E C 1.797 178.420 176.600 0.038 0.000 0.982 531 E CA 0.982 57.399 56.400 0.029 0.000 0.803 531 E CB 0.090 29.800 29.700 0.018 0.000 0.755 531 E HN 0.445 nan 8.360 nan 0.000 0.453 532 N N -0.612 118.114 118.700 0.044 0.000 2.460 532 N HA 0.135 4.886 4.740 0.018 0.000 0.193 532 N C 0.804 176.360 175.510 0.077 0.000 1.080 532 N CA 0.202 53.279 53.050 0.045 0.000 0.869 532 N CB 1.417 39.922 38.487 0.030 0.000 1.201 532 N HN 0.031 nan 8.380 nan 0.000 0.457 533 L N 0.000 121.288 121.223 0.109 0.000 2.949 533 L HA 0.000 4.351 4.340 0.018 0.000 0.249 533 L CA 0.000 54.941 54.840 0.169 0.000 0.813 533 L CB 0.000 42.154 42.059 0.159 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502