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 2r4g_1_A DATA FIRST_RESID 259 DATA SEQUENCE KVIQEKLXXX XXXXXXXXKP DHPQTIIKKT LLKEYQSKNF SCQEERDLFL DATA SEQUENCE EFTEKIVQNF HNINFNYLLK KFCKLPENYQ SLKSQVKQIV QSENKANQQS DATA SEQUENCE CENLFNSLYD TEISYKQITN FLRQIIQNCV PNQLLGKKNF KVFLEKLYEF DATA SEQUENCE VQMKRFENQK VLDYICFMDV FDVEWFVDLK NQKFTQKRKY ISDKRKILGD DATA SEQUENCE LIVFIINKIV IPVLRYNFYI TEKHKEGSQI FYYRKPIWKL VSKLTIVKLE DATA SEQUENCE EENLEKVEEK L 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 259 K HA 0.000 nan 4.320 nan 0.000 0.191 259 K C 0.000 176.609 176.600 0.016 0.000 0.988 259 K CA 0.000 56.287 56.287 0.000 0.000 0.838 259 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 260 V N 4.187 124.116 119.914 0.025 0.000 2.583 260 V HA 0.364 4.463 4.120 -0.035 0.000 0.287 260 V C -0.071 176.050 176.094 0.046 0.000 1.051 260 V CA -0.446 61.877 62.300 0.037 0.000 1.010 260 V CB 0.598 32.444 31.823 0.038 0.000 0.988 260 V HN 0.553 nan 8.190 nan 0.000 0.478 261 I N 6.668 127.275 120.570 0.061 0.000 2.533 261 I HA 0.162 4.311 4.170 -0.035 0.000 0.284 261 I C 0.614 176.790 176.117 0.098 0.000 1.109 261 I CA 0.247 61.596 61.300 0.081 0.000 1.412 261 I CB 0.689 38.762 38.000 0.123 0.000 1.396 261 I HN 0.678 nan 8.210 nan 0.000 0.543 262 Q N 5.049 124.908 119.800 0.098 0.000 2.312 262 Q HA 0.256 4.575 4.340 -0.035 0.000 0.236 262 Q C -0.520 175.547 176.000 0.111 0.000 0.965 262 Q CA -0.481 55.373 55.803 0.086 0.000 0.894 262 Q CB 1.099 29.876 28.738 0.064 0.000 1.225 262 Q HN 0.510 nan 8.270 nan 0.000 0.478 263 E N 0.909 121.135 120.200 0.044 0.000 2.313 263 E HA 0.054 4.383 4.350 -0.035 0.000 0.272 263 E C 0.200 176.778 176.600 -0.036 0.000 1.038 263 E CA -0.234 56.154 56.400 -0.020 0.000 0.863 263 E CB 1.004 30.660 29.700 -0.073 0.000 1.060 263 E HN 0.407 nan 8.360 nan 0.000 0.402 264 K N 1.166 121.500 120.400 -0.111 0.000 2.097 264 K HA -0.068 4.231 4.320 -0.035 0.000 0.206 264 K C 0.759 177.273 176.600 -0.143 0.000 1.049 264 K CA 0.868 57.091 56.287 -0.106 0.000 0.933 264 K CB 0.051 32.420 32.500 -0.218 0.000 0.717 264 K HN 0.389 nan 8.250 nan 0.000 0.442 278 P HA 0.248 nan 4.420 nan 0.000 0.271 278 P C -0.672 176.787 177.300 0.266 0.000 1.216 278 P CA -0.210 62.989 63.100 0.166 0.000 0.776 278 P CB 0.476 32.271 31.700 0.158 0.000 0.881 279 D N 0.377 120.884 120.400 0.179 0.000 2.372 279 D HA 0.028 4.647 4.640 -0.035 0.000 0.243 279 D C 0.328 176.652 176.300 0.041 0.000 1.121 279 D CA 0.063 54.148 54.000 0.141 0.000 0.898 279 D CB 0.151 40.993 40.800 0.070 0.000 1.202 279 D HN 0.464 nan 8.370 nan 0.000 0.428 280 H N 2.033 120.955 119.070 -0.246 0.000 3.001 280 H HA 0.013 4.548 4.556 -0.035 0.000 0.334 280 H C -1.483 173.618 175.328 -0.379 0.000 1.034 280 H CA -0.883 54.724 56.048 -0.735 0.000 1.420 280 H CB 0.954 30.463 29.762 -0.422 0.000 1.405 280 H HN 0.166 nan 8.280 nan 0.000 0.593 281 P HA -0.268 nan 4.420 nan 0.000 0.217 281 P C 1.129 178.329 177.300 -0.166 0.000 1.148 281 P CA 2.059 64.956 63.100 -0.338 0.000 0.834 281 P CB 0.028 31.367 31.700 -0.602 0.000 0.783 282 Q N -1.298 118.639 119.800 0.227 0.000 2.124 282 Q HA -0.135 4.184 4.340 -0.035 0.000 0.202 282 Q C 1.494 177.526 176.000 0.052 0.000 0.977 282 Q CA 1.986 57.883 55.803 0.157 0.000 0.850 282 Q CB -1.578 27.290 28.738 0.216 0.000 0.901 282 Q HN 0.128 nan 8.270 nan 0.000 0.429 283 T N 1.574 116.158 114.554 0.050 0.000 2.777 283 T HA -0.022 4.307 4.350 -0.035 0.000 0.266 283 T C 1.885 176.587 174.700 0.004 0.000 1.040 283 T CA 1.289 63.400 62.100 0.020 0.000 1.141 283 T CB -0.154 68.733 68.868 0.031 0.000 0.868 283 T HN 0.243 nan 8.240 nan 0.000 0.444 284 I N 0.526 121.085 120.570 -0.019 0.000 2.252 284 I HA -0.106 4.043 4.170 -0.035 0.000 0.245 284 I C 2.192 178.295 176.117 -0.024 0.000 1.102 284 I CA 1.220 62.502 61.300 -0.028 0.000 1.385 284 I CB -0.339 37.625 38.000 -0.059 0.000 1.064 284 I HN 0.202 nan 8.210 nan 0.000 0.414 285 I N 0.529 121.069 120.570 -0.050 0.000 2.202 285 I HA -0.287 3.862 4.170 -0.035 0.000 0.242 285 I C 2.485 178.628 176.117 0.045 0.000 1.091 285 I CA 1.443 62.740 61.300 -0.004 0.000 1.368 285 I CB -0.392 37.582 38.000 -0.043 0.000 1.058 285 I HN 0.122 nan 8.210 nan 0.000 0.410 286 K N 0.769 121.183 120.400 0.023 0.000 2.063 286 K HA -0.260 4.039 4.320 -0.035 0.000 0.208 286 K C 2.193 178.801 176.600 0.013 0.000 1.048 286 K CA 1.546 57.842 56.287 0.015 0.000 0.928 286 K CB -0.188 32.313 32.500 0.001 0.000 0.713 286 K HN 0.207 nan 8.250 nan 0.000 0.442 287 K N 0.372 120.780 120.400 0.013 0.000 2.057 287 K HA -0.132 4.167 4.320 -0.035 0.000 0.206 287 K C 2.217 178.828 176.600 0.017 0.000 1.050 287 K CA 1.599 57.892 56.287 0.010 0.000 0.935 287 K CB -0.086 32.421 32.500 0.012 0.000 0.715 287 K HN 0.003 nan 8.250 nan 0.000 0.439 288 T N 0.576 115.155 114.554 0.043 0.000 2.904 288 T HA -0.010 4.319 4.350 -0.035 0.000 0.267 288 T C 1.710 176.445 174.700 0.057 0.000 1.059 288 T CA 0.889 63.030 62.100 0.069 0.000 1.137 288 T CB -0.045 68.902 68.868 0.131 0.000 0.879 288 T HN 0.178 nan 8.240 nan 0.000 0.467 289 L N 0.435 121.694 121.223 0.060 0.000 2.141 289 L HA 0.026 4.345 4.340 -0.035 0.000 0.209 289 L C 2.420 179.261 176.870 -0.049 0.000 1.094 289 L CA 0.666 55.515 54.840 0.016 0.000 0.763 289 L CB -0.489 41.580 42.059 0.016 0.000 0.908 289 L HN 0.282 nan 8.230 nan 0.000 0.437 290 L N -0.199 121.000 121.223 -0.039 0.000 2.056 290 L HA -0.156 4.163 4.340 -0.035 0.000 0.207 290 L C 2.145 178.960 176.870 -0.092 0.000 1.078 290 L CA 1.891 56.696 54.840 -0.058 0.000 0.749 290 L CB -0.265 41.775 42.059 -0.033 0.000 0.901 290 L HN 0.106 nan 8.230 nan 0.000 0.433 291 K N -1.299 119.053 120.400 -0.080 0.000 2.380 291 K HA 0.253 4.552 4.320 -0.035 0.000 0.198 291 K C -0.182 176.348 176.600 -0.118 0.000 1.070 291 K CA 0.059 56.298 56.287 -0.080 0.000 1.040 291 K CB 0.999 33.483 32.500 -0.028 0.000 0.903 291 K HN 0.340 nan 8.250 nan 0.000 0.549 292 E N -0.190 119.919 120.200 -0.152 0.000 2.416 292 E HA 0.323 4.652 4.350 -0.035 0.000 0.273 292 E C -1.440 175.017 176.600 -0.238 0.000 0.935 292 E CA -0.895 55.434 56.400 -0.118 0.000 0.784 292 E CB 1.692 31.406 29.700 0.023 0.000 1.301 292 E HN -0.094 nan 8.360 nan 0.000 0.454 293 Y N 0.970 121.318 120.300 0.079 0.000 2.360 293 Y HA 0.130 4.660 4.550 -0.035 0.000 0.337 293 Y C 1.135 177.079 175.900 0.073 0.000 1.039 293 Y CA -0.502 57.652 58.100 0.090 0.000 1.109 293 Y CB 1.330 39.834 38.460 0.073 0.000 1.201 293 Y HN 0.367 nan 8.280 nan 0.000 0.458 294 Q N 0.753 120.684 119.800 0.218 0.000 2.408 294 Q HA 0.135 4.454 4.340 -0.035 0.000 0.205 294 Q C 0.009 175.955 176.000 -0.090 0.000 0.919 294 Q CA 0.217 56.063 55.803 0.071 0.000 0.932 294 Q CB 0.882 29.596 28.738 -0.040 0.000 1.058 294 Q HN 0.483 nan 8.270 nan 0.000 0.517 295 S N -0.634 114.995 115.700 -0.119 0.000 2.535 295 S HA 0.372 4.821 4.470 -0.035 0.000 0.272 295 S C -0.554 173.898 174.600 -0.246 0.000 1.149 295 S CA -0.588 57.403 58.200 -0.349 0.000 0.888 295 S CB 1.092 63.741 63.200 -0.917 0.000 1.110 295 S HN -0.014 nan 8.310 nan 0.000 0.463 296 K N 2.151 122.415 120.400 -0.226 0.000 2.410 296 K HA 0.292 4.591 4.320 -0.035 0.000 0.200 296 K C 0.424 176.899 176.600 -0.208 0.000 1.023 296 K CA -0.136 56.049 56.287 -0.171 0.000 1.149 296 K CB 0.131 32.558 32.500 -0.123 0.000 0.859 296 K HN 0.379 nan 8.250 nan 0.000 0.514 297 N N 0.328 118.812 118.700 -0.360 0.000 2.187 297 N HA 0.080 4.799 4.740 -0.035 0.000 0.212 297 N C -0.440 174.870 175.510 -0.332 0.000 1.152 297 N CA 0.055 52.901 53.050 -0.340 0.000 0.872 297 N CB 0.431 38.696 38.487 -0.370 0.000 1.025 297 N HN -0.013 nan 8.380 nan 0.000 0.514 298 F N 1.785 121.663 119.950 -0.119 0.000 2.518 298 F HA 0.001 4.507 4.527 -0.036 0.000 0.359 298 F C 2.151 177.904 175.800 -0.078 0.000 1.118 298 F CA -0.397 57.552 58.000 -0.085 0.000 1.287 298 F CB 0.649 39.645 39.000 -0.007 0.000 1.132 298 F HN -0.031 nan 8.300 nan 0.000 0.587 299 S N 0.501 116.288 115.700 0.146 0.000 2.436 299 S HA 0.072 4.521 4.470 -0.035 0.000 0.228 299 S C 0.475 175.114 174.600 0.066 0.000 1.014 299 S CA 0.466 58.697 58.200 0.052 0.000 0.950 299 S CB -0.689 62.523 63.200 0.020 0.000 0.784 299 S HN 0.773 nan 8.310 nan 0.000 0.504 300 C N -1.815 117.543 119.300 0.098 0.000 3.259 300 C HA 0.664 5.103 4.460 -0.035 0.000 0.344 300 C C 0.814 175.835 174.990 0.052 0.000 1.401 300 C CA -0.505 58.551 59.018 0.063 0.000 1.219 300 C CB 1.104 28.873 27.740 0.048 0.000 1.521 300 C HN 0.199 nan 8.230 nan 0.000 0.455 301 Q N 0.849 120.665 119.800 0.027 0.000 2.124 301 Q HA -0.096 4.223 4.340 -0.035 0.000 0.202 301 Q C 1.694 177.684 176.000 -0.017 0.000 0.977 301 Q CA 2.619 58.425 55.803 0.004 0.000 0.850 301 Q CB -0.252 28.491 28.738 0.007 0.000 0.901 301 Q HN 0.837 nan 8.270 nan 0.000 0.429 302 E N 0.199 120.404 120.200 0.008 0.000 2.085 302 E HA -0.200 4.129 4.350 -0.035 0.000 0.194 302 E C 1.774 178.394 176.600 0.033 0.000 0.994 302 E CA 1.479 57.889 56.400 0.016 0.000 0.801 302 E CB -0.156 29.567 29.700 0.037 0.000 0.743 302 E HN 0.537 nan 8.360 nan 0.000 0.453 303 E N 0.350 120.586 120.200 0.060 0.000 2.072 303 E HA -0.201 4.128 4.350 -0.035 0.000 0.191 303 E C 2.191 178.708 176.600 -0.139 0.000 0.985 303 E CA 0.802 57.284 56.400 0.137 0.000 0.801 303 E CB 0.031 29.866 29.700 0.225 0.000 0.750 303 E HN 0.064 nan 8.360 nan 0.000 0.452 304 R N 0.530 120.766 120.500 -0.440 0.000 2.103 304 R HA -0.191 4.128 4.340 -0.035 0.000 0.242 304 R C 1.671 177.780 176.300 -0.319 0.000 1.142 304 R CA 2.155 57.786 56.100 -0.783 0.000 0.960 304 R CB -0.114 29.968 30.300 -0.363 0.000 0.858 304 R HN 0.152 nan 8.270 nan 0.000 0.439 305 D N 0.377 120.677 120.400 -0.166 0.000 2.144 305 D HA -0.146 4.473 4.640 -0.035 0.000 0.199 305 D C 1.956 178.152 176.300 -0.173 0.000 0.984 305 D CA 1.116 55.037 54.000 -0.131 0.000 0.834 305 D CB -0.117 40.630 40.800 -0.088 0.000 0.955 305 D HN 0.290 nan 8.370 nan 0.000 0.465 306 L N -0.240 120.908 121.223 -0.125 0.000 2.046 306 L HA -0.148 4.171 4.340 -0.035 0.000 0.208 306 L C 2.331 178.959 176.870 -0.405 0.000 1.077 306 L CA 0.714 55.432 54.840 -0.204 0.000 0.747 306 L CB -0.452 41.656 42.059 0.082 0.000 0.896 306 L HN -0.004 nan 8.230 nan 0.000 0.432 307 F N 0.900 120.568 119.950 -0.471 0.000 2.095 307 F HA -0.226 4.280 4.527 -0.035 0.000 0.298 307 F C 2.137 177.801 175.800 -0.226 0.000 1.104 307 F CA 1.547 59.306 58.000 -0.401 0.000 1.232 307 F CB -0.324 38.558 39.000 -0.197 0.000 0.987 307 F HN -0.122 nan 8.300 nan 0.000 0.475 308 L N 0.114 121.068 121.223 -0.449 0.000 2.131 308 L HA -0.184 4.135 4.340 -0.035 0.000 0.210 308 L C 2.386 179.008 176.870 -0.413 0.000 1.092 308 L CA 1.429 55.982 54.840 -0.478 0.000 0.759 308 L CB -0.818 41.099 42.059 -0.237 0.000 0.903 308 L HN 0.205 nan 8.230 nan 0.000 0.435 309 E N -0.028 119.923 120.200 -0.416 0.000 2.070 309 E HA -0.248 4.081 4.350 -0.035 0.000 0.197 309 E C 2.122 178.439 176.600 -0.470 0.000 1.004 309 E CA 1.603 57.733 56.400 -0.450 0.000 0.805 309 E CB -0.208 29.153 29.700 -0.566 0.000 0.744 309 E HN 0.368 nan 8.360 nan 0.000 0.451 310 F N 0.781 120.470 119.950 -0.435 0.000 2.171 310 F HA -0.197 4.309 4.527 -0.035 0.000 0.300 310 F C 2.962 178.579 175.800 -0.305 0.000 1.090 310 F CA 1.628 59.407 58.000 -0.369 0.000 1.293 310 F CB -1.066 37.683 39.000 -0.419 0.000 1.013 310 F HN 0.101 nan 8.300 nan 0.000 0.486 311 T N -2.641 111.748 114.554 -0.273 0.000 2.867 311 T HA -0.143 4.186 4.350 -0.035 0.000 0.268 311 T C 1.777 176.426 174.700 -0.085 0.000 1.057 311 T CA 1.244 63.226 62.100 -0.196 0.000 1.136 311 T CB -0.266 68.366 68.868 -0.394 0.000 0.874 311 T HN 0.140 nan 8.240 nan 0.000 0.466 312 E N 1.248 121.365 120.200 -0.138 0.000 2.106 312 E HA -0.046 4.283 4.350 -0.035 0.000 0.192 312 E C 2.179 178.745 176.600 -0.056 0.000 0.984 312 E CA 1.101 57.444 56.400 -0.096 0.000 0.806 312 E CB -0.268 29.355 29.700 -0.130 0.000 0.750 312 E HN 0.483 nan 8.360 nan 0.000 0.458 313 K N 1.196 121.557 120.400 -0.065 0.000 2.057 313 K HA -0.046 4.253 4.320 -0.035 0.000 0.207 313 K C 2.065 178.679 176.600 0.024 0.000 1.049 313 K CA 0.774 57.041 56.287 -0.034 0.000 0.931 313 K CB -0.413 32.060 32.500 -0.045 0.000 0.714 313 K HN 0.052 nan 8.250 nan 0.000 0.440 314 I N -0.163 120.452 120.570 0.076 0.000 2.163 314 I HA -0.296 3.853 4.170 -0.035 0.000 0.243 314 I C 2.015 178.290 176.117 0.263 0.000 1.085 314 I CA 1.058 62.467 61.300 0.182 0.000 1.347 314 I CB -0.277 37.877 38.000 0.256 0.000 1.044 314 I HN -0.049 nan 8.210 nan 0.000 0.408 315 V N 0.476 120.496 119.914 0.176 0.000 2.287 315 V HA -0.333 3.766 4.120 -0.035 0.000 0.248 315 V C 2.436 178.621 176.094 0.152 0.000 1.053 315 V CA 1.971 64.370 62.300 0.165 0.000 1.027 315 V CB -0.748 31.113 31.823 0.064 0.000 0.646 315 V HN 0.493 nan 8.190 nan 0.000 0.447 316 Q N -0.288 119.557 119.800 0.075 0.000 2.084 316 Q HA -0.195 4.124 4.340 -0.035 0.000 0.202 316 Q C 2.242 178.286 176.000 0.073 0.000 0.978 316 Q CA 1.602 57.441 55.803 0.059 0.000 0.844 316 Q CB -0.299 28.442 28.738 0.005 0.000 0.898 316 Q HN 0.620 nan 8.270 nan 0.000 0.426 317 N N 0.302 119.011 118.700 0.015 0.000 2.104 317 N HA -0.139 4.580 4.740 -0.035 0.000 0.190 317 N C 1.439 176.851 175.510 -0.163 0.000 1.024 317 N CA 1.204 54.189 53.050 -0.108 0.000 0.853 317 N CB -0.319 38.050 38.487 -0.198 0.000 1.008 317 N HN 0.174 nan 8.380 nan 0.000 0.424 318 F N 0.239 120.212 119.950 0.039 0.000 2.325 318 F HA -0.063 4.441 4.527 -0.038 0.000 0.299 318 F C 2.357 178.220 175.800 0.105 0.000 1.090 318 F CA 0.705 58.745 58.000 0.067 0.000 1.392 318 F CB -0.457 38.628 39.000 0.141 0.000 1.053 318 F HN 0.195 nan 8.300 nan 0.000 0.521 319 H N 0.020 119.161 119.070 0.119 0.000 2.423 319 H HA -0.054 4.483 4.556 -0.032 0.000 0.297 319 H C 1.650 176.962 175.328 -0.026 0.000 1.075 319 H CA 1.744 57.798 56.048 0.010 0.000 1.342 319 H CB -0.094 29.661 29.762 -0.011 0.000 1.395 319 H HN 0.035 nan 8.280 nan 0.000 0.530 320 N N -0.252 118.409 118.700 -0.064 0.000 2.282 320 N HA 0.022 4.741 4.740 -0.035 0.000 0.185 320 N C 0.123 175.531 175.510 -0.169 0.000 1.099 320 N CA -0.086 52.879 53.050 -0.141 0.000 0.878 320 N CB 0.584 39.023 38.487 -0.080 0.000 0.993 320 N HN 0.243 nan 8.380 nan 0.000 0.481 321 I N 2.776 123.210 120.570 -0.225 0.000 2.836 321 I HA -0.053 4.096 4.170 -0.035 0.000 0.285 321 I C -0.079 175.859 176.117 -0.298 0.000 1.174 321 I CA -0.347 60.753 61.300 -0.334 0.000 1.405 321 I CB 0.514 38.162 38.000 -0.587 0.000 1.385 321 I HN 0.104 nan 8.210 nan 0.000 0.594 322 N N 6.451 125.040 118.700 -0.187 0.000 3.044 322 N HA 0.101 4.820 4.740 -0.035 0.000 0.254 322 N C 0.179 175.791 175.510 0.170 0.000 1.253 322 N CA -0.455 52.597 53.050 0.003 0.000 0.944 322 N CB -0.118 38.403 38.487 0.057 0.000 1.217 322 N HN 0.432 nan 8.380 nan 0.000 0.498 323 F N 1.105 121.213 119.950 0.263 0.000 2.091 323 F HA -0.156 4.344 4.527 -0.045 0.000 0.299 323 F C 1.853 177.844 175.800 0.318 0.000 1.103 323 F CA 1.134 59.337 58.000 0.339 0.000 1.228 323 F CB -0.435 38.777 39.000 0.353 0.000 0.984 323 F HN 0.314 nan 8.300 nan 0.000 0.477 324 N N -0.930 118.023 118.700 0.422 0.000 2.188 324 N HA -0.222 4.497 4.740 -0.035 0.000 0.184 324 N C 1.872 177.523 175.510 0.235 0.000 1.018 324 N CA 1.182 54.388 53.050 0.261 0.000 0.858 324 N CB -0.945 37.656 38.487 0.191 0.000 0.989 324 N HN 0.366 nan 8.380 nan 0.000 0.426 325 Y N 1.771 122.165 120.300 0.157 0.000 2.128 325 Y HA -0.118 4.429 4.550 -0.006 0.000 0.284 325 Y C 2.139 178.136 175.900 0.162 0.000 1.154 325 Y CA 1.472 59.642 58.100 0.115 0.000 1.149 325 Y CB -0.540 37.967 38.460 0.078 0.000 0.976 325 Y HN -0.033 nan 8.280 nan 0.000 0.505 326 L N -0.493 120.856 121.223 0.211 0.000 2.141 326 L HA -0.215 4.104 4.340 -0.035 0.000 0.209 326 L C 2.471 179.608 176.870 0.445 0.000 1.094 326 L CA 0.992 56.014 54.840 0.304 0.000 0.763 326 L CB -0.548 41.846 42.059 0.559 0.000 0.908 326 L HN 0.309 nan 8.230 nan 0.000 0.437 327 L N -0.240 121.208 121.223 0.374 0.000 2.056 327 L HA -0.229 4.090 4.340 -0.035 0.000 0.207 327 L C 2.662 179.551 176.870 0.033 0.000 1.078 327 L CA 1.310 56.219 54.840 0.116 0.000 0.749 327 L CB -0.412 41.622 42.059 -0.042 0.000 0.901 327 L HN 0.222 nan 8.230 nan 0.000 0.433 328 K N 0.329 120.712 120.400 -0.029 0.000 2.097 328 K HA -0.222 4.077 4.320 -0.035 0.000 0.206 328 K C 2.242 178.745 176.600 -0.160 0.000 1.049 328 K CA 1.293 57.528 56.287 -0.086 0.000 0.933 328 K CB 0.086 32.536 32.500 -0.083 0.000 0.717 328 K HN 0.104 nan 8.250 nan 0.000 0.442 329 K N -0.604 119.611 120.400 -0.309 0.000 2.007 329 K HA -0.097 4.203 4.320 -0.035 0.000 0.206 329 K C 1.585 177.975 176.600 -0.349 0.000 1.047 329 K CA 1.380 57.381 56.287 -0.476 0.000 0.937 329 K CB 0.012 31.987 32.500 -0.874 0.000 0.718 329 K HN 0.058 nan 8.250 nan 0.000 0.438 330 F N -0.393 119.576 119.950 0.033 0.000 2.582 330 F HA 0.125 4.633 4.527 -0.032 0.000 0.290 330 F C 0.975 176.808 175.800 0.055 0.000 1.115 330 F CA -0.076 57.978 58.000 0.090 0.000 1.445 330 F CB 0.640 39.781 39.000 0.235 0.000 1.126 330 F HN -0.013 nan 8.300 nan 0.000 0.574 331 C N 0.724 120.140 119.300 0.194 0.000 3.206 331 C HA 0.245 4.684 4.460 -0.035 0.000 0.206 331 C C 0.371 175.392 174.990 0.052 0.000 1.836 331 C CA -1.454 57.628 59.018 0.106 0.000 1.382 331 C CB -1.256 26.555 27.740 0.117 0.000 2.405 331 C HN 0.094 nan 8.230 nan 0.000 0.516 332 K N 1.265 121.682 120.400 0.028 0.000 2.485 332 K HA 0.266 4.565 4.320 -0.035 0.000 0.277 332 K C 0.131 176.733 176.600 0.003 0.000 0.990 332 K CA 0.018 56.305 56.287 -0.001 0.000 0.994 332 K CB 0.475 32.971 32.500 -0.007 0.000 0.906 332 K HN 0.506 nan 8.250 nan 0.000 0.488 333 L N 5.686 126.888 121.223 -0.034 0.000 2.499 333 L HA 0.043 4.362 4.340 -0.035 0.000 0.281 333 L C -1.600 175.286 176.870 0.028 0.000 1.234 333 L CA -1.341 53.470 54.840 -0.048 0.000 0.839 333 L CB -0.051 41.883 42.059 -0.207 0.000 1.104 333 L HN 0.669 nan 8.230 nan 0.000 0.500 334 P HA -0.009 nan 4.420 nan 0.000 0.269 334 P C -0.053 177.315 177.300 0.112 0.000 1.209 334 P CA -0.324 62.837 63.100 0.102 0.000 0.776 334 P CB 0.473 32.253 31.700 0.133 0.000 0.876 335 E N 2.234 122.481 120.200 0.079 0.000 2.265 335 E HA -0.241 4.088 4.350 -0.035 0.000 0.196 335 E C 0.454 177.100 176.600 0.078 0.000 0.996 335 E CA 1.373 57.816 56.400 0.070 0.000 0.832 335 E CB -0.794 28.933 29.700 0.046 0.000 0.756 335 E HN 0.478 nan 8.360 nan 0.000 0.491 336 N N -0.398 118.350 118.700 0.079 0.000 2.313 336 N HA -0.058 4.661 4.740 -0.035 0.000 0.207 336 N C 0.994 176.541 175.510 0.061 0.000 1.141 336 N CA -0.138 52.943 53.050 0.052 0.000 0.830 336 N CB -0.255 38.249 38.487 0.029 0.000 1.008 336 N HN 0.210 nan 8.380 nan 0.000 0.481 337 Y N 1.435 121.737 120.300 0.003 0.000 2.128 337 Y HA -0.223 4.335 4.550 0.014 0.000 0.284 337 Y C 2.094 177.984 175.900 -0.016 0.000 1.154 337 Y CA 1.834 59.933 58.100 -0.001 0.000 1.149 337 Y CB -0.105 38.362 38.460 0.012 0.000 0.976 337 Y HN 0.076 nan 8.280 nan 0.000 0.505 338 Q N -0.255 119.451 119.800 -0.158 0.000 2.084 338 Q HA -0.203 4.116 4.340 -0.035 0.000 0.202 338 Q C 2.635 178.498 176.000 -0.229 0.000 0.978 338 Q CA 1.656 57.315 55.803 -0.240 0.000 0.844 338 Q CB -0.940 27.766 28.738 -0.052 0.000 0.898 338 Q HN 0.513 nan 8.270 nan 0.000 0.426 339 S N 0.357 115.971 115.700 -0.143 0.000 2.356 339 S HA -0.084 4.365 4.470 -0.035 0.000 0.223 339 S C 2.059 176.559 174.600 -0.166 0.000 1.032 339 S CA 0.755 58.881 58.200 -0.123 0.000 1.005 339 S CB -0.177 62.979 63.200 -0.074 0.000 0.867 339 S HN 0.317 nan 8.310 nan 0.000 0.449 340 L N 1.174 122.285 121.223 -0.187 0.000 2.079 340 L HA -0.134 4.185 4.340 -0.035 0.000 0.210 340 L C 2.748 179.449 176.870 -0.281 0.000 1.081 340 L CA 1.742 56.458 54.840 -0.207 0.000 0.752 340 L CB -0.470 41.493 42.059 -0.161 0.000 0.896 340 L HN 0.379 nan 8.230 nan 0.000 0.433 341 K N -0.285 119.868 120.400 -0.412 0.000 2.057 341 K HA -0.137 4.162 4.320 -0.035 0.000 0.206 341 K C 2.228 178.675 176.600 -0.256 0.000 1.050 341 K CA 1.543 57.585 56.287 -0.409 0.000 0.935 341 K CB 0.088 32.213 32.500 -0.626 0.000 0.715 341 K HN 0.150 nan 8.250 nan 0.000 0.439 342 S N 1.239 116.808 115.700 -0.219 0.000 2.356 342 S HA -0.154 4.295 4.470 -0.035 0.000 0.223 342 S C 1.874 176.390 174.600 -0.140 0.000 1.032 342 S CA 1.236 59.345 58.200 -0.151 0.000 1.005 342 S CB -0.195 62.932 63.200 -0.122 0.000 0.867 342 S HN 0.397 nan 8.310 nan 0.000 0.449 343 Q N 0.369 120.078 119.800 -0.152 0.000 2.084 343 Q HA -0.078 4.241 4.340 -0.035 0.000 0.202 343 Q C 2.293 178.194 176.000 -0.165 0.000 0.978 343 Q CA 1.365 57.082 55.803 -0.144 0.000 0.844 343 Q CB -0.385 28.265 28.738 -0.147 0.000 0.898 343 Q HN 0.360 nan 8.270 nan 0.000 0.426 344 V N 1.271 121.065 119.914 -0.199 0.000 2.427 344 V HA -0.261 3.838 4.120 -0.035 0.000 0.248 344 V C 2.250 178.242 176.094 -0.169 0.000 1.051 344 V CA 1.858 64.027 62.300 -0.218 0.000 1.048 344 V CB -0.467 31.203 31.823 -0.255 0.000 0.666 344 V HN 0.311 nan 8.190 nan 0.000 0.456 345 K N 0.708 121.020 120.400 -0.147 0.000 2.097 345 K HA -0.263 4.036 4.320 -0.035 0.000 0.206 345 K C 2.139 178.682 176.600 -0.096 0.000 1.049 345 K CA 1.762 57.982 56.287 -0.113 0.000 0.933 345 K CB -0.040 32.399 32.500 -0.102 0.000 0.717 345 K HN 0.690 nan 8.250 nan 0.000 0.442 346 Q N -0.127 119.615 119.800 -0.097 0.000 2.472 346 Q HA -0.017 4.302 4.340 -0.035 0.000 0.208 346 Q C 1.383 177.336 176.000 -0.079 0.000 0.958 346 Q CA 0.771 56.526 55.803 -0.080 0.000 0.932 346 Q CB 0.124 28.818 28.738 -0.074 0.000 1.007 346 Q HN 0.238 nan 8.270 nan 0.000 0.508 347 I N -0.200 120.312 120.570 -0.097 0.000 2.556 347 I HA -0.053 4.096 4.170 -0.035 0.000 0.251 347 I C 1.990 178.058 176.117 -0.082 0.000 1.105 347 I CA 0.500 61.745 61.300 -0.093 0.000 1.436 347 I CB -0.802 37.124 38.000 -0.123 0.000 1.139 347 I HN 0.118 nan 8.210 nan 0.000 0.438 348 V N 0.726 120.585 119.914 -0.092 0.000 2.270 348 V HA -0.151 3.948 4.120 -0.035 0.000 0.245 348 V C 0.758 176.816 176.094 -0.059 0.000 1.043 348 V CA 1.365 63.619 62.300 -0.076 0.000 1.014 348 V CB -0.665 31.107 31.823 -0.085 0.000 0.645 348 V HN 0.460 nan 8.190 nan 0.000 0.447 349 Q N -0.064 119.700 119.800 -0.060 0.000 2.607 349 Q HA 0.638 4.957 4.340 -0.035 0.000 0.247 349 Q C -0.620 175.352 176.000 -0.047 0.000 1.033 349 Q CA 0.181 55.955 55.803 -0.047 0.000 0.769 349 Q CB 1.710 30.422 28.738 -0.044 0.000 1.169 349 Q HN 0.406 nan 8.270 nan 0.000 0.508 350 S N 1.232 116.906 115.700 -0.043 0.000 2.595 350 S HA 0.476 4.925 4.470 -0.035 0.000 0.270 350 S C -1.738 172.841 174.600 -0.036 0.000 1.145 350 S CA -0.557 57.620 58.200 -0.039 0.000 0.825 350 S CB 1.563 64.744 63.200 -0.032 0.000 1.107 350 S HN 0.471 nan 8.310 nan 0.000 0.461 351 E N 0.344 120.524 120.200 -0.033 0.000 2.456 351 E HA 0.392 4.721 4.350 -0.035 0.000 0.276 351 E C -0.107 176.479 176.600 -0.023 0.000 0.981 351 E CA -0.661 55.723 56.400 -0.028 0.000 0.814 351 E CB 1.767 31.449 29.700 -0.030 0.000 1.382 351 E HN 0.691 nan 8.360 nan 0.000 0.459 352 N N -0.573 118.115 118.700 -0.019 0.000 2.432 352 N HA 0.016 4.735 4.740 -0.035 0.000 0.174 352 N C -0.224 175.277 175.510 -0.014 0.000 1.037 352 N CA 0.541 53.581 53.050 -0.016 0.000 0.892 352 N CB 0.531 39.010 38.487 -0.013 0.000 1.049 352 N HN 0.028 nan 8.380 nan 0.000 0.442 353 K N 0.259 120.650 120.400 -0.015 0.000 2.316 353 K HA 0.598 4.897 4.320 -0.035 0.000 0.234 353 K C -0.939 175.652 176.600 -0.014 0.000 1.054 353 K CA -0.806 55.473 56.287 -0.013 0.000 0.879 353 K CB 1.145 33.639 32.500 -0.011 0.000 1.252 353 K HN -0.077 nan 8.250 nan 0.000 0.471 354 A N 1.556 124.369 122.820 -0.011 0.000 2.303 354 A HA 0.529 4.828 4.320 -0.035 0.000 0.317 354 A C -0.698 176.881 177.584 -0.009 0.000 1.149 354 A CA -0.564 51.468 52.037 -0.009 0.000 0.822 354 A CB -0.020 18.977 19.000 -0.004 0.000 1.131 354 A HN 0.762 nan 8.150 nan 0.000 0.493 355 N N 1.080 119.774 118.700 -0.009 0.000 2.607 355 N HA 0.114 4.833 4.740 -0.035 0.000 0.271 355 N C -0.134 175.376 175.510 0.000 0.000 1.142 355 N CA -0.527 52.517 53.050 -0.009 0.000 0.810 355 N CB 0.815 39.291 38.487 -0.018 0.000 1.306 355 N HN 0.749 nan 8.380 nan 0.000 0.536 356 Q N 0.673 120.479 119.800 0.010 0.000 2.245 356 Q HA -0.039 4.280 4.340 -0.035 0.000 0.201 356 Q C 0.875 176.893 176.000 0.030 0.000 0.955 356 Q CA 0.884 56.703 55.803 0.027 0.000 0.870 356 Q CB -0.013 28.738 28.738 0.023 0.000 0.945 356 Q HN 0.593 nan 8.270 nan 0.000 0.461 357 Q N 0.907 120.716 119.800 0.014 0.000 2.079 357 Q HA -0.087 4.232 4.340 -0.035 0.000 0.200 357 Q C 2.233 178.236 176.000 0.005 0.000 0.974 357 Q CA 1.625 57.435 55.803 0.012 0.000 0.840 357 Q CB 0.043 28.783 28.738 0.003 0.000 0.898 357 Q HN 0.391 nan 8.270 nan 0.000 0.430 358 S N 0.263 115.957 115.700 -0.010 0.000 2.368 358 S HA -0.166 4.283 4.470 -0.035 0.000 0.225 358 S C 2.083 176.655 174.600 -0.046 0.000 1.030 358 S CA 1.068 59.247 58.200 -0.034 0.000 0.999 358 S CB -0.288 62.883 63.200 -0.048 0.000 0.844 358 S HN 0.458 nan 8.310 nan 0.000 0.459 359 C N 1.624 120.916 119.300 -0.014 0.000 2.440 359 C HA 0.019 4.459 4.460 -0.035 0.000 0.278 359 C C 2.582 177.661 174.990 0.148 0.000 1.295 359 C CA 0.195 59.224 59.018 0.020 0.000 1.738 359 C CB -1.159 26.670 27.740 0.148 0.000 1.987 359 C HN 0.618 nan 8.230 nan 0.000 0.492 360 E N 0.963 121.235 120.200 0.119 0.000 2.110 360 E HA -0.162 4.167 4.350 -0.035 0.000 0.193 360 E C 1.768 178.408 176.600 0.067 0.000 0.988 360 E CA 0.858 57.325 56.400 0.112 0.000 0.804 360 E CB -0.200 29.540 29.700 0.067 0.000 0.745 360 E HN 0.635 nan 8.360 nan 0.000 0.458 361 N N 0.586 119.297 118.700 0.018 0.000 2.188 361 N HA -0.092 4.627 4.740 -0.035 0.000 0.184 361 N C 1.944 177.423 175.510 -0.051 0.000 1.018 361 N CA 0.705 53.748 53.050 -0.011 0.000 0.858 361 N CB -0.010 38.462 38.487 -0.025 0.000 0.989 361 N HN 0.163 nan 8.380 nan 0.000 0.426 362 L N -0.443 120.717 121.223 -0.105 0.000 2.034 362 L HA -0.016 4.303 4.340 -0.035 0.000 0.203 362 L C 2.074 178.774 176.870 -0.283 0.000 1.074 362 L CA 0.740 55.448 54.840 -0.220 0.000 0.748 362 L CB -0.435 41.424 42.059 -0.333 0.000 0.905 362 L HN -0.006 nan 8.230 nan 0.000 0.439 363 F N 0.738 120.508 119.950 -0.300 0.000 2.043 363 F HA -0.357 4.149 4.527 -0.034 0.000 0.297 363 F C 2.516 177.937 175.800 -0.631 0.000 1.118 363 F CA 1.740 59.394 58.000 -0.577 0.000 1.202 363 F CB -0.456 38.321 39.000 -0.371 0.000 0.965 363 F HN 0.228 nan 8.300 nan 0.000 0.482 364 N N -0.554 118.165 118.700 0.031 0.000 2.205 364 N HA -0.181 4.538 4.740 -0.035 0.000 0.186 364 N C 1.934 177.483 175.510 0.065 0.000 1.015 364 N CA 1.468 54.606 53.050 0.146 0.000 0.862 364 N CB -0.683 37.884 38.487 0.133 0.000 0.986 364 N HN 0.166 nan 8.380 nan 0.000 0.429 365 S N 0.080 115.766 115.700 -0.024 0.000 2.436 365 S HA 0.168 4.617 4.470 -0.035 0.000 0.228 365 S C 1.910 176.497 174.600 -0.022 0.000 1.014 365 S CA 0.155 58.347 58.200 -0.014 0.000 0.950 365 S CB 0.035 63.211 63.200 -0.040 0.000 0.784 365 S HN 0.174 nan 8.310 nan 0.000 0.504 366 L N -0.235 120.900 121.223 -0.146 0.000 2.109 366 L HA 0.018 4.337 4.340 -0.035 0.000 0.207 366 L C 1.869 178.743 176.870 0.006 0.000 1.086 366 L CA 1.107 55.855 54.840 -0.152 0.000 0.760 366 L CB -0.557 41.270 42.059 -0.388 0.000 0.910 366 L HN 0.404 nan 8.230 nan 0.000 0.437 367 Y N -0.841 119.509 120.300 0.083 0.000 2.497 367 Y HA -0.188 4.340 4.550 -0.036 0.000 0.292 367 Y C 1.760 177.820 175.900 0.267 0.000 1.137 367 Y CA 0.034 58.228 58.100 0.156 0.000 1.285 367 Y CB -0.050 38.443 38.460 0.054 0.000 0.991 367 Y HN 0.180 nan 8.280 nan 0.000 0.556 368 D N -0.471 120.113 120.400 0.307 0.000 2.328 368 D HA -0.025 4.594 4.640 -0.035 0.000 0.226 368 D C 1.391 177.823 176.300 0.220 0.000 1.066 368 D CA 0.704 54.833 54.000 0.216 0.000 0.861 368 D CB 0.098 40.978 40.800 0.133 0.000 0.912 368 D HN 0.341 nan 8.370 nan 0.000 0.521 369 T N -1.581 113.175 114.554 0.337 0.000 3.186 369 T HA 0.021 4.350 4.350 -0.035 0.000 0.257 369 T C 0.683 175.505 174.700 0.202 0.000 1.029 369 T CA -0.601 61.664 62.100 0.274 0.000 0.916 369 T CB 0.195 69.247 68.868 0.306 0.000 1.041 369 T HN -0.015 nan 8.240 nan 0.000 0.562 370 E N 1.905 122.127 120.200 0.038 0.000 2.436 370 E HA 0.092 4.421 4.350 -0.035 0.000 0.262 370 E C -0.549 175.970 176.600 -0.135 0.000 1.063 370 E CA -0.278 55.917 56.400 -0.342 0.000 0.944 370 E CB 0.678 30.262 29.700 -0.193 0.000 0.950 370 E HN 0.530 nan 8.360 nan 0.000 0.444 371 I N 2.175 122.642 120.570 -0.172 0.000 2.353 371 I HA 0.049 4.198 4.170 -0.035 0.000 0.293 371 I C 0.727 176.715 176.117 -0.215 0.000 0.992 371 I CA -0.703 60.511 61.300 -0.143 0.000 1.268 371 I CB 1.414 39.315 38.000 -0.165 0.000 1.387 371 I HN 0.573 nan 8.210 nan 0.000 0.478 372 S N 4.950 120.538 115.700 -0.188 0.000 2.566 372 S HA 0.032 4.481 4.470 -0.035 0.000 0.280 372 S C 0.960 175.431 174.600 -0.216 0.000 1.343 372 S CA -0.133 57.918 58.200 -0.249 0.000 1.036 372 S CB 0.401 63.521 63.200 -0.133 0.000 0.866 372 S HN 0.470 nan 8.310 nan 0.000 0.526 373 Y N 1.582 121.774 120.300 -0.180 0.000 2.207 373 Y HA -0.078 4.451 4.550 -0.035 0.000 0.287 373 Y C 2.469 178.304 175.900 -0.107 0.000 1.156 373 Y CA 1.299 59.244 58.100 -0.258 0.000 1.182 373 Y CB -0.970 37.293 38.460 -0.328 0.000 0.979 373 Y HN 0.812 nan 8.280 nan 0.000 0.521 374 K N 0.387 120.909 120.400 0.203 0.000 2.032 374 K HA -0.264 4.035 4.320 -0.035 0.000 0.209 374 K C 2.006 178.648 176.600 0.070 0.000 1.048 374 K CA 1.948 58.340 56.287 0.176 0.000 0.927 374 K CB -0.152 32.414 32.500 0.111 0.000 0.712 374 K HN 0.418 nan 8.250 nan 0.000 0.441 375 Q N 0.096 119.908 119.800 0.021 0.000 2.050 375 Q HA -0.142 4.177 4.340 -0.035 0.000 0.202 375 Q C 2.161 178.143 176.000 -0.030 0.000 0.980 375 Q CA 1.336 57.157 55.803 0.030 0.000 0.840 375 Q CB -0.045 28.699 28.738 0.011 0.000 0.898 375 Q HN 0.331 nan 8.270 nan 0.000 0.424 376 I N 0.629 121.075 120.570 -0.207 0.000 2.163 376 I HA -0.255 3.894 4.170 -0.035 0.000 0.243 376 I C 2.170 178.203 176.117 -0.140 0.000 1.085 376 I CA 1.641 62.715 61.300 -0.376 0.000 1.347 376 I CB -1.474 35.992 38.000 -0.889 0.000 1.044 376 I HN 0.248 nan 8.210 nan 0.000 0.408 377 T N 1.261 115.744 114.554 -0.118 0.000 2.821 377 T HA -0.111 4.218 4.350 -0.035 0.000 0.267 377 T C 1.734 176.386 174.700 -0.080 0.000 1.046 377 T CA 1.183 63.251 62.100 -0.053 0.000 1.139 377 T CB -0.242 68.659 68.868 0.054 0.000 0.871 377 T HN 0.266 nan 8.240 nan 0.000 0.454 378 N N 0.969 119.598 118.700 -0.118 0.000 2.069 378 N HA -0.053 4.666 4.740 -0.035 0.000 0.191 378 N C 1.516 176.595 175.510 -0.718 0.000 1.031 378 N CA 0.922 53.766 53.050 -0.343 0.000 0.852 378 N CB -0.630 37.711 38.487 -0.243 0.000 1.018 378 N HN 0.387 nan 8.380 nan 0.000 0.423 379 F N 1.464 121.033 119.950 -0.635 0.000 2.069 379 F HA -0.147 4.364 4.527 -0.025 0.000 0.298 379 F C 2.166 177.874 175.800 -0.154 0.000 1.113 379 F CA 0.947 58.704 58.000 -0.405 0.000 1.214 379 F CB -0.538 38.503 39.000 0.067 0.000 0.978 379 F HN -0.009 nan 8.300 nan 0.000 0.474 380 L N 0.980 122.207 121.223 0.006 0.000 2.017 380 L HA -0.139 4.180 4.340 -0.035 0.000 0.208 380 L C 2.476 179.286 176.870 -0.100 0.000 1.073 380 L CA 1.781 56.614 54.840 -0.012 0.000 0.745 380 L CB -0.859 41.258 42.059 0.096 0.000 0.894 380 L HN 0.080 nan 8.230 nan 0.000 0.432 381 R N -1.062 119.361 120.500 -0.127 0.000 2.096 381 R HA -0.208 4.111 4.340 -0.035 0.000 0.235 381 R C 2.327 178.563 176.300 -0.106 0.000 1.127 381 R CA 1.503 57.540 56.100 -0.105 0.000 0.968 381 R CB -0.347 29.888 30.300 -0.108 0.000 0.861 381 R HN 0.420 nan 8.270 nan 0.000 0.440 382 Q N 0.752 120.425 119.800 -0.211 0.000 2.084 382 Q HA -0.134 4.185 4.340 -0.035 0.000 0.202 382 Q C 1.866 177.806 176.000 -0.101 0.000 0.978 382 Q CA 1.507 57.232 55.803 -0.130 0.000 0.844 382 Q CB -0.037 28.622 28.738 -0.131 0.000 0.898 382 Q HN 0.205 nan 8.270 nan 0.000 0.426 383 I N 0.286 120.742 120.570 -0.190 0.000 2.179 383 I HA -0.244 3.905 4.170 -0.035 0.000 0.242 383 I C 2.035 178.126 176.117 -0.042 0.000 1.088 383 I CA 1.097 62.315 61.300 -0.138 0.000 1.357 383 I CB -1.131 36.815 38.000 -0.090 0.000 1.051 383 I HN 0.285 nan 8.210 nan 0.000 0.409 384 I N 0.397 120.996 120.570 0.048 0.000 2.252 384 I HA -0.252 3.897 4.170 -0.035 0.000 0.245 384 I C 2.595 178.865 176.117 0.255 0.000 1.102 384 I CA 1.206 62.605 61.300 0.165 0.000 1.385 384 I CB -1.328 36.785 38.000 0.189 0.000 1.064 384 I HN 0.274 nan 8.210 nan 0.000 0.414 385 Q N 1.653 121.577 119.800 0.206 0.000 2.061 385 Q HA -0.201 4.118 4.340 -0.035 0.000 0.204 385 Q C 1.897 177.970 176.000 0.121 0.000 0.984 385 Q CA 1.928 57.896 55.803 0.276 0.000 0.846 385 Q CB -0.145 28.703 28.738 0.183 0.000 0.902 385 Q HN 0.391 nan 8.270 nan 0.000 0.421 386 N N -1.379 117.332 118.700 0.019 0.000 2.270 386 N HA -0.070 4.649 4.740 -0.035 0.000 0.181 386 N C 1.172 176.604 175.510 -0.130 0.000 1.016 386 N CA 1.365 54.379 53.050 -0.060 0.000 0.870 386 N CB -0.217 38.211 38.487 -0.098 0.000 0.979 386 N HN 0.316 nan 8.380 nan 0.000 0.431 387 C N -0.686 118.509 119.300 -0.176 0.000 2.935 387 C HA 0.349 4.788 4.460 -0.035 0.000 0.308 387 C C 0.648 175.582 174.990 -0.093 0.000 1.263 387 C CA -0.471 58.361 59.018 -0.309 0.000 1.738 387 C CB 0.401 27.593 27.740 -0.913 0.000 2.237 387 C HN -0.029 nan 8.230 nan 0.000 0.600 388 V N 3.017 122.951 119.914 0.032 0.000 2.328 388 V HA 0.298 4.397 4.120 -0.035 0.000 0.278 388 V C -2.464 173.557 176.094 -0.121 0.000 1.021 388 V CA -1.410 60.933 62.300 0.072 0.000 0.838 388 V CB 0.994 32.958 31.823 0.236 0.000 0.999 388 V HN 0.150 nan 8.190 nan 0.000 0.447 389 P HA 0.057 nan 4.420 nan 0.000 0.264 389 P C 0.637 177.629 177.300 -0.514 0.000 1.193 389 P CA 0.039 63.022 63.100 -0.196 0.000 0.763 389 P CB 0.437 32.179 31.700 0.070 0.000 0.810 390 N N 3.499 121.791 118.700 -0.680 0.000 2.381 390 N HA -0.175 4.544 4.740 -0.035 0.000 0.182 390 N C 0.945 176.187 175.510 -0.447 0.000 1.025 390 N CA 1.375 53.801 53.050 -1.040 0.000 0.888 390 N CB -0.605 37.407 38.487 -0.791 0.000 0.965 390 N HN 0.366 nan 8.380 nan 0.000 0.438 391 Q N -0.078 119.582 119.800 -0.233 0.000 2.488 391 Q HA 0.052 4.371 4.340 -0.035 0.000 0.211 391 Q C 1.762 177.592 176.000 -0.282 0.000 0.967 391 Q CA 0.065 55.830 55.803 -0.063 0.000 0.926 391 Q CB -0.220 28.626 28.738 0.180 0.000 0.992 391 Q HN 0.378 nan 8.270 nan 0.000 0.506 392 L N 0.195 120.981 121.223 -0.729 0.000 2.012 392 L HA -0.160 4.159 4.340 -0.035 0.000 0.210 392 L C 1.772 178.597 176.870 -0.075 0.000 1.073 392 L CA 1.842 56.140 54.840 -0.904 0.000 0.748 392 L CB -0.385 41.275 42.059 -0.664 0.000 0.891 392 L HN 0.160 nan 8.230 nan 0.000 0.431 393 L N -0.959 120.246 121.223 -0.031 0.000 2.554 393 L HA 0.387 4.706 4.340 -0.035 0.000 0.225 393 L C 0.772 177.669 176.870 0.045 0.000 1.104 393 L CA 0.175 55.060 54.840 0.074 0.000 0.866 393 L CB -0.516 41.637 42.059 0.158 0.000 1.047 393 L HN 0.467 nan 8.230 nan 0.000 0.468 394 G N 0.611 109.426 108.800 0.025 0.000 2.907 394 G HA2 -0.186 3.753 3.960 -0.035 0.000 0.686 394 G HA3 -0.186 3.753 3.960 -0.035 0.000 0.686 394 G C 0.129 175.089 174.900 0.100 0.000 1.115 394 G CA -0.417 44.707 45.100 0.039 0.000 0.760 394 G HN 0.084 nan 8.290 nan 0.000 0.620 395 K N 0.724 121.173 120.400 0.083 0.000 2.044 395 K HA -0.150 4.149 4.320 -0.035 0.000 0.210 395 K C 2.561 179.271 176.600 0.182 0.000 1.049 395 K CA 1.969 58.326 56.287 0.115 0.000 0.927 395 K CB -0.056 32.492 32.500 0.081 0.000 0.713 395 K HN 0.550 nan 8.250 nan 0.000 0.443 396 K N 0.385 120.873 120.400 0.147 0.000 2.062 396 K HA -0.031 4.268 4.320 -0.035 0.000 0.205 396 K C 1.878 178.584 176.600 0.176 0.000 1.051 396 K CA 1.001 57.376 56.287 0.146 0.000 0.941 396 K CB -0.064 32.507 32.500 0.117 0.000 0.719 396 K HN 0.094 nan 8.250 nan 0.000 0.440 397 N N 0.855 119.668 118.700 0.188 0.000 2.166 397 N HA -0.173 4.546 4.740 -0.035 0.000 0.186 397 N C 1.563 177.243 175.510 0.283 0.000 1.019 397 N CA 1.015 54.195 53.050 0.217 0.000 0.856 397 N CB -0.338 38.262 38.487 0.189 0.000 0.993 397 N HN 0.085 nan 8.380 nan 0.000 0.426 398 F N 2.073 122.096 119.950 0.121 0.000 2.171 398 F HA -0.085 4.420 4.527 -0.036 0.000 0.300 398 F C 1.988 177.905 175.800 0.195 0.000 1.090 398 F CA 1.335 59.419 58.000 0.139 0.000 1.293 398 F CB 0.025 39.069 39.000 0.072 0.000 1.013 398 F HN -0.067 nan 8.300 nan 0.000 0.486 399 K N -0.427 120.095 120.400 0.203 0.000 2.097 399 K HA -0.112 4.187 4.320 -0.035 0.000 0.205 399 K C 2.026 178.651 176.600 0.042 0.000 1.050 399 K CA 1.447 57.784 56.287 0.084 0.000 0.938 399 K CB -0.485 32.079 32.500 0.106 0.000 0.718 399 K HN 0.162 nan 8.250 nan 0.000 0.442 400 V N 1.272 121.245 119.914 0.098 0.000 2.287 400 V HA -0.263 3.836 4.120 -0.035 0.000 0.248 400 V C 1.977 178.124 176.094 0.087 0.000 1.053 400 V CA 1.785 64.134 62.300 0.081 0.000 1.027 400 V CB -0.533 31.384 31.823 0.157 0.000 0.646 400 V HN 0.220 nan 8.190 nan 0.000 0.447 401 F N 0.500 120.472 119.950 0.038 0.000 2.065 401 F HA -0.243 4.263 4.527 -0.036 0.000 0.298 401 F C 2.105 177.884 175.800 -0.035 0.000 1.112 401 F CA 1.894 59.946 58.000 0.087 0.000 1.212 401 F CB -0.348 38.648 39.000 -0.008 0.000 0.975 401 F HN 0.024 nan 8.300 nan 0.000 0.476 402 L N 0.027 121.182 121.223 -0.113 0.000 2.042 402 L HA -0.224 4.095 4.340 -0.035 0.000 0.210 402 L C 2.597 179.360 176.870 -0.178 0.000 1.076 402 L CA 1.711 56.430 54.840 -0.202 0.000 0.749 402 L CB -0.920 41.025 42.059 -0.191 0.000 0.893 402 L HN 0.218 nan 8.230 nan 0.000 0.432 403 E N 0.973 121.090 120.200 -0.137 0.000 2.160 403 E HA -0.224 4.105 4.350 -0.035 0.000 0.195 403 E C 1.861 178.367 176.600 -0.157 0.000 0.991 403 E CA 1.275 57.598 56.400 -0.130 0.000 0.810 403 E CB 0.116 29.739 29.700 -0.128 0.000 0.742 403 E HN 0.460 nan 8.360 nan 0.000 0.466 404 K N 0.133 120.389 120.400 -0.240 0.000 2.459 404 K HA 0.057 4.356 4.320 -0.035 0.000 0.193 404 K C 2.131 178.617 176.600 -0.190 0.000 1.030 404 K CA 0.005 56.111 56.287 -0.303 0.000 1.026 404 K CB 0.165 32.262 32.500 -0.671 0.000 0.809 404 K HN 0.200 nan 8.250 nan 0.000 0.504 405 L N -0.058 121.052 121.223 -0.188 0.000 2.201 405 L HA -0.170 4.149 4.340 -0.035 0.000 0.212 405 L C 2.287 179.154 176.870 -0.005 0.000 1.105 405 L CA 0.976 55.749 54.840 -0.111 0.000 0.775 405 L CB -0.452 41.500 42.059 -0.178 0.000 0.913 405 L HN 0.174 nan 8.230 nan 0.000 0.440 406 Y N 1.213 121.449 120.300 -0.105 0.000 2.145 406 Y HA -0.324 4.204 4.550 -0.038 0.000 0.286 406 Y C 2.676 178.503 175.900 -0.122 0.000 1.145 406 Y CA 2.133 60.169 58.100 -0.106 0.000 1.148 406 Y CB -0.068 38.331 38.460 -0.102 0.000 0.981 406 Y HN 0.192 nan 8.280 nan 0.000 0.507 407 E N -0.597 119.614 120.200 0.019 0.000 2.058 407 E HA -0.298 4.031 4.350 -0.035 0.000 0.194 407 E C 2.170 178.682 176.600 -0.147 0.000 0.997 407 E CA 1.521 57.880 56.400 -0.067 0.000 0.801 407 E CB -0.582 29.106 29.700 -0.020 0.000 0.746 407 E HN 0.523 nan 8.360 nan 0.000 0.450 408 F N 0.877 120.719 119.950 -0.180 0.000 2.091 408 F HA -0.244 4.260 4.527 -0.038 0.000 0.299 408 F C 2.123 177.790 175.800 -0.222 0.000 1.103 408 F CA 1.525 59.438 58.000 -0.146 0.000 1.228 408 F CB -0.405 38.546 39.000 -0.082 0.000 0.984 408 F HN -0.099 nan 8.300 nan 0.000 0.477 409 V N 0.736 120.515 119.914 -0.226 0.000 2.343 409 V HA -0.318 3.781 4.120 -0.035 0.000 0.247 409 V C 2.181 177.890 176.094 -0.642 0.000 1.051 409 V CA 2.196 64.279 62.300 -0.361 0.000 1.036 409 V CB -0.929 30.655 31.823 -0.397 0.000 0.654 409 V HN 0.581 nan 8.190 nan 0.000 0.451 410 Q N -0.929 118.320 119.800 -0.918 0.000 2.425 410 Q HA 0.095 4.414 4.340 -0.035 0.000 0.204 410 Q C 0.955 176.550 176.000 -0.676 0.000 0.933 410 Q CA 0.493 55.563 55.803 -1.221 0.000 0.939 410 Q CB -0.394 27.608 28.738 -1.228 0.000 1.044 410 Q HN 0.489 nan 8.270 nan 0.000 0.513 411 M N 2.109 121.399 119.600 -0.517 0.000 2.269 411 M HA 0.086 4.545 4.480 -0.035 0.000 0.350 411 M C -0.182 175.918 176.300 -0.333 0.000 1.429 411 M CA 0.468 55.549 55.300 -0.365 0.000 1.063 411 M CB 0.595 32.979 32.600 -0.360 0.000 1.841 411 M HN 0.118 nan 8.290 nan 0.000 0.455 412 K N 2.120 122.386 120.400 -0.224 0.000 2.120 412 K HA 0.246 4.545 4.320 -0.035 0.000 0.245 412 K C 0.233 176.700 176.600 -0.221 0.000 1.024 412 K CA -0.549 55.627 56.287 -0.185 0.000 0.906 412 K CB 0.509 32.961 32.500 -0.080 0.000 1.051 412 K HN 0.558 nan 8.250 nan 0.000 0.491 413 R N 0.743 121.063 120.500 -0.300 0.000 2.698 413 R HA -0.114 4.205 4.340 -0.035 0.000 0.266 413 R C -0.352 175.676 176.300 -0.454 0.000 1.026 413 R CA 0.654 56.428 56.100 -0.543 0.000 1.102 413 R CB 0.021 29.803 30.300 -0.864 0.000 0.978 413 R HN 0.671 nan 8.270 nan 0.000 0.436 414 F N -1.478 118.438 119.950 -0.056 0.000 2.619 414 F HA -0.285 4.222 4.527 -0.033 0.000 0.425 414 F C 0.039 175.815 175.800 -0.040 0.000 0.575 414 F CA 1.049 59.026 58.000 -0.038 0.000 1.289 414 F CB -1.449 37.534 39.000 -0.028 0.000 1.859 414 F HN 0.617 nan 8.300 nan 0.000 0.280 415 E N 0.887 121.117 120.200 0.051 0.000 2.242 415 E HA 0.579 4.908 4.350 -0.035 0.000 0.275 415 E C -0.138 176.448 176.600 -0.023 0.000 1.002 415 E CA -0.747 55.659 56.400 0.009 0.000 0.841 415 E CB 1.336 31.014 29.700 -0.037 0.000 1.109 415 E HN 0.143 nan 8.360 nan 0.000 0.394 416 N N 1.036 119.741 118.700 0.009 0.000 2.484 416 N HA 0.115 4.834 4.740 -0.035 0.000 0.269 416 N C -1.655 173.897 175.510 0.071 0.000 1.237 416 N CA -0.513 52.557 53.050 0.033 0.000 0.838 416 N CB 1.662 40.183 38.487 0.056 0.000 1.593 416 N HN 0.323 nan 8.380 nan 0.000 0.485 417 Q N 0.950 120.833 119.800 0.137 0.000 2.306 417 Q HA 0.398 4.717 4.340 -0.035 0.000 0.241 417 Q C -0.448 175.661 176.000 0.182 0.000 0.948 417 Q CA -0.235 55.680 55.803 0.185 0.000 0.886 417 Q CB 1.351 30.287 28.738 0.331 0.000 1.227 417 Q HN 0.325 nan 8.270 nan 0.000 0.457 418 K N 0.522 121.025 120.400 0.171 0.000 2.118 418 K HA 0.221 4.520 4.320 -0.035 0.000 0.254 418 K C 0.678 177.406 176.600 0.214 0.000 0.961 418 K CA -0.565 55.809 56.287 0.146 0.000 0.876 418 K CB 1.480 34.036 32.500 0.094 0.000 1.077 418 K HN 0.278 nan 8.250 nan 0.000 0.440 419 V N 2.159 122.166 119.914 0.154 0.000 2.380 419 V HA -0.270 3.829 4.120 -0.035 0.000 0.251 419 V C 2.096 178.303 176.094 0.188 0.000 1.063 419 V CA 1.768 64.162 62.300 0.157 0.000 1.055 419 V CB -0.662 31.200 31.823 0.065 0.000 0.657 419 V HN 0.663 nan 8.190 nan 0.000 0.455 420 L N -0.232 121.058 121.223 0.111 0.000 2.127 420 L HA -0.210 4.109 4.340 -0.035 0.000 0.211 420 L C 2.280 179.183 176.870 0.056 0.000 1.089 420 L CA 1.403 56.277 54.840 0.057 0.000 0.757 420 L CB -0.775 41.291 42.059 0.011 0.000 0.899 420 L HN 0.345 nan 8.230 nan 0.000 0.434 421 D N -0.885 119.588 120.400 0.122 0.000 2.178 421 D HA -0.191 4.428 4.640 -0.035 0.000 0.201 421 D C 1.947 178.314 176.300 0.111 0.000 0.980 421 D CA 1.474 55.533 54.000 0.099 0.000 0.842 421 D CB -0.028 40.822 40.800 0.082 0.000 0.948 421 D HN 0.358 nan 8.370 nan 0.000 0.472 422 Y N 0.507 120.889 120.300 0.136 0.000 2.230 422 Y HA 0.081 4.609 4.550 -0.036 0.000 0.294 422 Y C 2.371 178.370 175.900 0.165 0.000 1.120 422 Y CA 0.449 58.660 58.100 0.184 0.000 1.129 422 Y CB -0.423 38.146 38.460 0.181 0.000 1.040 422 Y HN -0.069 nan 8.280 nan 0.000 0.519 423 I N -1.693 119.033 120.570 0.260 0.000 2.761 423 I HA -0.099 4.050 4.170 -0.035 0.000 0.261 423 I C 2.130 178.272 176.117 0.040 0.000 1.198 423 I CA 1.061 62.454 61.300 0.155 0.000 1.482 423 I CB -1.022 37.044 38.000 0.110 0.000 1.100 423 I HN 0.319 nan 8.210 nan 0.000 0.445 424 C N -0.006 119.234 119.300 -0.100 0.000 2.419 424 C HA 0.020 4.459 4.460 -0.035 0.000 0.283 424 C C 1.981 176.734 174.990 -0.394 0.000 1.373 424 C CA 0.043 58.872 59.018 -0.315 0.000 1.781 424 C CB -1.953 25.466 27.740 -0.535 0.000 1.886 424 C HN 0.546 nan 8.230 nan 0.000 0.520 425 F N 0.407 120.393 119.950 0.060 0.000 2.653 425 F HA 0.495 5.002 4.527 -0.034 0.000 0.304 425 F C 1.091 176.938 175.800 0.078 0.000 1.092 425 F CA -0.268 57.762 58.000 0.051 0.000 1.279 425 F CB -0.426 38.588 39.000 0.023 0.000 1.044 425 F HN 0.149 nan 8.300 nan 0.000 0.564 426 M N -0.648 119.078 119.600 0.211 0.000 2.811 426 M HA 0.361 4.820 4.480 -0.035 0.000 0.303 426 M C -1.140 175.255 176.300 0.158 0.000 1.227 426 M CA -0.725 54.690 55.300 0.192 0.000 0.874 426 M CB 1.524 34.244 32.600 0.200 0.000 1.681 426 M HN -0.281 nan 8.290 nan 0.000 0.500 427 D N 0.310 120.810 120.400 0.166 0.000 2.686 427 D HA 0.273 4.892 4.640 -0.035 0.000 0.249 427 D C 0.443 176.869 176.300 0.209 0.000 1.260 427 D CA -0.462 53.655 54.000 0.195 0.000 0.910 427 D CB 1.866 42.781 40.800 0.192 0.000 1.323 427 D HN 0.439 nan 8.370 nan 0.000 0.561 428 V N 2.042 122.095 119.914 0.232 0.000 2.720 428 V HA -0.060 4.039 4.120 -0.035 0.000 0.256 428 V C 1.752 177.930 176.094 0.141 0.000 1.082 428 V CA 1.105 63.514 62.300 0.182 0.000 1.101 428 V CB -1.112 30.770 31.823 0.098 0.000 0.693 428 V HN 0.422 nan 8.190 nan 0.000 0.479 429 F N 1.155 121.209 119.950 0.173 0.000 2.748 429 F HA 0.096 4.602 4.527 -0.035 0.000 0.299 429 F C 2.008 177.851 175.800 0.071 0.000 1.154 429 F CA 1.425 59.512 58.000 0.146 0.000 1.446 429 F CB -0.259 38.812 39.000 0.118 0.000 1.112 429 F HN 0.273 nan 8.300 nan 0.000 0.584 430 D N -0.408 120.102 120.400 0.183 0.000 2.323 430 D HA -0.025 4.594 4.640 -0.035 0.000 0.209 430 D C 0.358 176.654 176.300 -0.006 0.000 0.973 430 D CA 0.512 54.573 54.000 0.101 0.000 0.874 430 D CB 0.336 41.202 40.800 0.110 0.000 0.930 430 D HN -0.119 nan 8.370 nan 0.000 0.521 431 V N 1.404 121.231 119.914 -0.146 0.000 2.530 431 V HA 0.127 4.226 4.120 -0.035 0.000 0.282 431 V C 1.122 176.999 176.094 -0.361 0.000 1.048 431 V CA 0.018 62.057 62.300 -0.436 0.000 0.997 431 V CB 1.544 32.669 31.823 -1.163 0.000 0.987 431 V HN 0.079 nan 8.190 nan 0.000 0.477 432 E N 3.890 123.973 120.200 -0.195 0.000 2.340 432 E HA -0.009 4.320 4.350 -0.035 0.000 0.194 432 E C 1.256 177.884 176.600 0.047 0.000 0.996 432 E CA 0.578 56.972 56.400 -0.011 0.000 0.869 432 E CB 0.291 30.060 29.700 0.116 0.000 0.835 432 E HN 0.969 nan 8.360 nan 0.000 0.493 433 W N -0.303 120.968 121.300 -0.048 0.000 3.220 433 W HA 0.296 4.935 4.660 -0.035 0.000 0.328 433 W C -0.431 176.199 176.519 0.185 0.000 1.205 433 W CA -0.540 56.851 57.345 0.078 0.000 1.773 433 W CB -0.368 29.206 29.460 0.190 0.000 1.086 433 W HN -0.240 nan 8.180 nan 0.000 0.622 434 F N 2.117 121.883 119.950 -0.306 0.000 2.545 434 F HA 0.165 4.671 4.527 -0.035 0.000 0.348 434 F C 0.711 176.523 175.800 0.020 0.000 1.163 434 F CA -1.140 56.712 58.000 -0.247 0.000 1.331 434 F CB 0.388 39.203 39.000 -0.307 0.000 1.138 434 F HN -0.431 nan 8.300 nan 0.000 0.602 435 V N 2.521 122.595 119.914 0.267 0.000 2.328 435 V HA 0.106 4.205 4.120 -0.035 0.000 0.278 435 V C -0.203 175.988 176.094 0.161 0.000 1.021 435 V CA -0.852 61.560 62.300 0.187 0.000 0.838 435 V CB 1.236 33.154 31.823 0.158 0.000 0.999 435 V HN 0.581 nan 8.190 nan 0.000 0.447 436 D N 4.137 124.645 120.400 0.179 0.000 2.608 436 D HA 0.065 4.684 4.640 -0.035 0.000 0.224 436 D C 1.054 177.420 176.300 0.110 0.000 1.123 436 D CA -0.218 53.904 54.000 0.203 0.000 1.030 436 D CB 0.529 41.400 40.800 0.118 0.000 1.093 436 D HN 0.407 nan 8.370 nan 0.000 0.497 437 L N 2.345 123.620 121.223 0.085 0.000 2.079 437 L HA -0.109 4.210 4.340 -0.035 0.000 0.210 437 L C 1.704 178.603 176.870 0.048 0.000 1.081 437 L CA 1.721 56.594 54.840 0.055 0.000 0.752 437 L CB -0.059 42.024 42.059 0.040 0.000 0.896 437 L HN 0.180 nan 8.230 nan 0.000 0.433 438 K N -0.709 119.726 120.400 0.059 0.000 2.444 438 K HA 0.031 4.330 4.320 -0.035 0.000 0.193 438 K C 0.429 177.063 176.600 0.058 0.000 1.024 438 K CA 0.411 56.729 56.287 0.051 0.000 1.077 438 K CB -0.111 32.418 32.500 0.050 0.000 0.833 438 K HN 0.296 nan 8.250 nan 0.000 0.517 439 N N 1.985 120.721 118.700 0.061 0.000 2.727 439 N HA -0.209 4.510 4.740 -0.035 0.000 0.251 439 N C -0.175 175.373 175.510 0.064 0.000 1.040 439 N CA 0.653 53.733 53.050 0.050 0.000 0.712 439 N CB -1.021 37.489 38.487 0.038 0.000 0.912 439 N HN 0.385 nan 8.380 nan 0.000 0.545 440 Q N -0.748 119.098 119.800 0.077 0.000 2.280 440 Q HA 0.137 4.456 4.340 -0.035 0.000 0.228 440 Q C 1.556 177.584 176.000 0.046 0.000 0.857 440 Q CA 0.031 55.892 55.803 0.095 0.000 0.939 440 Q CB 0.345 29.170 28.738 0.145 0.000 1.114 440 Q HN 0.451 nan 8.270 nan 0.000 0.514 441 K N 0.525 120.833 120.400 -0.153 0.000 2.057 441 K HA -0.145 4.154 4.320 -0.035 0.000 0.207 441 K C 1.388 178.002 176.600 0.023 0.000 1.049 441 K CA 1.230 57.221 56.287 -0.493 0.000 0.931 441 K CB 0.029 31.985 32.500 -0.906 0.000 0.714 441 K HN 0.107 nan 8.250 nan 0.000 0.440 442 F N 0.439 120.348 119.950 -0.069 0.000 2.664 442 F HA 0.002 4.508 4.527 -0.035 0.000 0.296 442 F C 1.809 177.617 175.800 0.013 0.000 1.125 442 F CA 1.399 59.398 58.000 -0.002 0.000 1.444 442 F CB 0.441 39.432 39.000 -0.015 0.000 1.114 442 F HN 0.144 nan 8.300 nan 0.000 0.576 443 T N -3.984 110.609 114.554 0.065 0.000 2.966 443 T HA 0.208 4.537 4.350 -0.035 0.000 0.254 443 T C 0.700 175.410 174.700 0.016 0.000 0.961 443 T CA -0.131 61.968 62.100 -0.001 0.000 0.915 443 T CB 0.070 68.972 68.868 0.056 0.000 1.186 443 T HN 0.172 nan 8.240 nan 0.000 0.505 444 Q N 0.679 120.515 119.800 0.061 0.000 2.831 444 Q HA 0.435 4.754 4.340 -0.035 0.000 0.366 444 Q C 0.704 176.784 176.000 0.133 0.000 0.899 444 Q CA -0.337 55.511 55.803 0.075 0.000 0.987 444 Q CB 1.204 29.986 28.738 0.074 0.000 1.382 444 Q HN 0.262 nan 8.270 nan 0.000 0.403 445 K N 0.579 121.065 120.400 0.142 0.000 2.052 445 K HA -0.249 4.050 4.320 -0.035 0.000 0.215 445 K C 1.688 178.449 176.600 0.269 0.000 1.053 445 K CA 1.658 58.103 56.287 0.263 0.000 0.934 445 K CB 0.124 32.702 32.500 0.131 0.000 0.717 445 K HN 0.297 nan 8.250 nan 0.000 0.450 446 R N 0.651 121.241 120.500 0.150 0.000 2.096 446 R HA -0.113 4.206 4.340 -0.035 0.000 0.235 446 R C 2.216 178.576 176.300 0.100 0.000 1.127 446 R CA 1.472 57.638 56.100 0.111 0.000 0.968 446 R CB -0.089 30.247 30.300 0.060 0.000 0.861 446 R HN 0.213 nan 8.270 nan 0.000 0.440 447 K N -0.413 120.048 120.400 0.103 0.000 2.025 447 K HA -0.188 4.111 4.320 -0.035 0.000 0.207 447 K C 1.997 178.646 176.600 0.082 0.000 1.049 447 K CA 1.361 57.692 56.287 0.073 0.000 0.933 447 K CB -0.358 32.184 32.500 0.070 0.000 0.714 447 K HN 0.142 nan 8.250 nan 0.000 0.438 448 Y N 2.086 122.394 120.300 0.013 0.000 2.128 448 Y HA -0.232 4.297 4.550 -0.035 0.000 0.284 448 Y C 1.973 177.842 175.900 -0.051 0.000 1.154 448 Y CA 1.382 59.465 58.100 -0.030 0.000 1.149 448 Y CB -0.271 38.181 38.460 -0.013 0.000 0.976 448 Y HN -0.072 nan 8.280 nan 0.000 0.505 449 I N -1.011 119.615 120.570 0.095 0.000 2.208 449 I HA -0.358 3.791 4.170 -0.035 0.000 0.245 449 I C 2.818 178.880 176.117 -0.090 0.000 1.097 449 I CA 1.747 63.058 61.300 0.019 0.000 1.363 449 I CB -0.677 37.425 38.000 0.172 0.000 1.051 449 I HN 0.235 nan 8.210 nan 0.000 0.413 450 S N 0.448 116.114 115.700 -0.057 0.000 2.359 450 S HA -0.234 4.215 4.470 -0.035 0.000 0.224 450 S C 1.755 176.264 174.600 -0.151 0.000 1.035 450 S CA 1.933 60.085 58.200 -0.080 0.000 1.018 450 S CB -0.282 62.890 63.200 -0.046 0.000 0.876 450 S HN 0.367 nan 8.310 nan 0.000 0.448 451 D N 0.946 121.226 120.400 -0.200 0.000 2.084 451 D HA -0.033 4.586 4.640 -0.035 0.000 0.194 451 D C 2.076 178.133 176.300 -0.404 0.000 0.990 451 D CA 1.040 54.877 54.000 -0.272 0.000 0.826 451 D CB -0.179 40.459 40.800 -0.271 0.000 0.971 451 D HN 0.290 nan 8.370 nan 0.000 0.453 452 K N 0.605 120.662 120.400 -0.572 0.000 2.296 452 K HA 0.058 4.357 4.320 -0.035 0.000 0.200 452 K C 2.071 178.393 176.600 -0.463 0.000 1.048 452 K CA 0.177 56.002 56.287 -0.770 0.000 0.966 452 K CB -0.049 31.800 32.500 -1.085 0.000 0.754 452 K HN 0.138 nan 8.250 nan 0.000 0.466 453 R N 1.086 121.423 120.500 -0.271 0.000 2.120 453 R HA -0.065 4.254 4.340 -0.035 0.000 0.234 453 R C 2.086 178.295 176.300 -0.152 0.000 1.123 453 R CA 1.226 57.243 56.100 -0.138 0.000 0.975 453 R CB -0.012 30.238 30.300 -0.083 0.000 0.866 453 R HN 0.177 nan 8.270 nan 0.000 0.446 454 K N 0.324 120.598 120.400 -0.209 0.000 2.057 454 K HA -0.127 4.172 4.320 -0.035 0.000 0.207 454 K C 2.046 178.496 176.600 -0.251 0.000 1.049 454 K CA 1.368 57.532 56.287 -0.205 0.000 0.931 454 K CB -0.133 32.236 32.500 -0.217 0.000 0.714 454 K HN 0.176 nan 8.250 nan 0.000 0.440 455 I N 0.793 121.151 120.570 -0.355 0.000 2.202 455 I HA -0.263 3.886 4.170 -0.035 0.000 0.242 455 I C 2.350 178.370 176.117 -0.162 0.000 1.091 455 I CA 0.619 61.688 61.300 -0.385 0.000 1.368 455 I CB -0.286 37.373 38.000 -0.568 0.000 1.058 455 I HN 0.081 nan 8.210 nan 0.000 0.410 456 L N 1.529 122.719 121.223 -0.055 0.000 2.013 456 L HA -0.168 4.151 4.340 -0.035 0.000 0.212 456 L C 2.384 179.273 176.870 0.032 0.000 1.073 456 L CA 2.326 57.219 54.840 0.089 0.000 0.753 456 L CB -1.355 40.777 42.059 0.120 0.000 0.890 456 L HN 0.239 nan 8.230 nan 0.000 0.432 457 G N -1.416 107.373 108.800 -0.019 0.000 2.440 457 G HA2 -0.287 3.652 3.960 -0.035 0.000 0.218 457 G HA3 -0.287 3.652 3.960 -0.035 0.000 0.218 457 G C 1.279 176.157 174.900 -0.037 0.000 1.154 457 G CA 0.880 45.970 45.100 -0.018 0.000 0.767 457 G HN 0.430 nan 8.290 nan 0.000 0.552 458 D N 0.345 120.692 120.400 -0.088 0.000 2.178 458 D HA -0.033 4.586 4.640 -0.035 0.000 0.202 458 D C 2.629 178.911 176.300 -0.031 0.000 0.974 458 D CA 0.338 54.277 54.000 -0.101 0.000 0.841 458 D CB -0.143 40.516 40.800 -0.236 0.000 0.953 458 D HN 0.319 nan 8.370 nan 0.000 0.478 459 L N 0.289 121.510 121.223 -0.005 0.000 2.056 459 L HA -0.131 4.188 4.340 -0.035 0.000 0.207 459 L C 2.238 179.170 176.870 0.105 0.000 1.078 459 L CA 0.428 55.338 54.840 0.116 0.000 0.749 459 L CB -0.262 41.900 42.059 0.172 0.000 0.901 459 L HN 0.022 nan 8.230 nan 0.000 0.433 460 I N -0.237 120.341 120.570 0.012 0.000 2.163 460 I HA -0.250 3.899 4.170 -0.035 0.000 0.243 460 I C 2.600 178.681 176.117 -0.060 0.000 1.085 460 I CA 1.431 62.689 61.300 -0.070 0.000 1.347 460 I CB -1.102 36.837 38.000 -0.102 0.000 1.044 460 I HN 0.035 nan 8.210 nan 0.000 0.408 461 V N 0.751 120.654 119.914 -0.017 0.000 2.343 461 V HA -0.297 3.802 4.120 -0.035 0.000 0.247 461 V C 2.386 178.517 176.094 0.061 0.000 1.051 461 V CA 1.758 64.060 62.300 0.003 0.000 1.036 461 V CB -0.855 30.981 31.823 0.021 0.000 0.654 461 V HN 0.308 nan 8.190 nan 0.000 0.451 462 F N 0.966 120.907 119.950 -0.014 0.000 2.069 462 F HA -0.218 4.289 4.527 -0.033 0.000 0.298 462 F C 2.104 177.923 175.800 0.033 0.000 1.113 462 F CA 1.861 59.886 58.000 0.042 0.000 1.214 462 F CB -0.397 38.675 39.000 0.119 0.000 0.978 462 F HN 0.083 nan 8.300 nan 0.000 0.474 463 I N 0.110 120.575 120.570 -0.174 0.000 2.179 463 I HA -0.319 3.830 4.170 -0.035 0.000 0.242 463 I C 2.441 178.452 176.117 -0.178 0.000 1.088 463 I CA 1.625 62.755 61.300 -0.284 0.000 1.357 463 I CB -0.550 37.279 38.000 -0.284 0.000 1.051 463 I HN 0.175 nan 8.210 nan 0.000 0.409 464 I N 0.707 121.212 120.570 -0.109 0.000 2.202 464 I HA -0.254 3.895 4.170 -0.035 0.000 0.242 464 I C 2.126 178.149 176.117 -0.157 0.000 1.091 464 I CA 1.372 62.559 61.300 -0.188 0.000 1.368 464 I CB -0.462 37.365 38.000 -0.288 0.000 1.058 464 I HN 0.264 nan 8.210 nan 0.000 0.410 465 N N 0.579 119.215 118.700 -0.106 0.000 2.250 465 N HA -0.081 4.638 4.740 -0.035 0.000 0.181 465 N C 1.518 176.974 175.510 -0.090 0.000 1.017 465 N CA 1.002 54.022 53.050 -0.051 0.000 0.866 465 N CB 0.006 38.494 38.487 0.001 0.000 0.985 465 N HN 0.223 nan 8.380 nan 0.000 0.429 466 K N -0.268 120.009 120.400 -0.204 0.000 2.360 466 K HA 0.337 4.636 4.320 -0.035 0.000 0.196 466 K C 1.343 177.746 176.600 -0.329 0.000 1.049 466 K CA 0.117 56.249 56.287 -0.258 0.000 1.049 466 K CB 1.187 33.488 32.500 -0.331 0.000 0.881 466 K HN 0.233 nan 8.250 nan 0.000 0.542 467 I N -1.143 119.240 120.570 -0.313 0.000 3.623 467 I HA -0.031 4.118 4.170 -0.035 0.000 0.253 467 I C 1.875 177.933 176.117 -0.099 0.000 1.144 467 I CA 0.108 61.259 61.300 -0.247 0.000 1.461 467 I CB -0.139 37.757 38.000 -0.172 0.000 1.575 467 I HN -0.322 nan 8.210 nan 0.000 0.445 468 V N 2.143 122.023 119.914 -0.056 0.000 2.255 468 V HA -0.281 3.818 4.120 -0.035 0.000 0.247 468 V C 2.377 178.505 176.094 0.056 0.000 1.051 468 V CA 2.195 64.494 62.300 -0.001 0.000 1.018 468 V CB -0.389 31.346 31.823 -0.147 0.000 0.641 468 V HN 0.299 nan 8.190 nan 0.000 0.445 469 I N -0.136 120.456 120.570 0.036 0.000 2.179 469 I HA -0.156 3.993 4.170 -0.035 0.000 0.242 469 I C -0.113 176.044 176.117 0.067 0.000 1.088 469 I CA 1.657 63.025 61.300 0.114 0.000 1.357 469 I CB -1.500 36.567 38.000 0.112 0.000 1.051 469 I HN 0.355 nan 8.210 nan 0.000 0.409 470 P HA -0.149 nan 4.420 nan 0.000 0.216 470 P C 1.956 179.242 177.300 -0.024 0.000 1.150 470 P CA 1.274 64.352 63.100 -0.037 0.000 0.843 470 P CB 0.013 31.637 31.700 -0.127 0.000 0.787 471 V N -0.719 119.194 119.914 -0.000 0.000 2.307 471 V HA -0.219 3.880 4.120 -0.035 0.000 0.245 471 V C 2.440 178.620 176.094 0.144 0.000 1.045 471 V CA 1.626 63.956 62.300 0.051 0.000 1.024 471 V CB -1.175 30.773 31.823 0.207 0.000 0.651 471 V HN 0.068 nan 8.190 nan 0.000 0.449 472 L N -0.619 120.753 121.223 0.247 0.000 2.046 472 L HA -0.168 4.151 4.340 -0.035 0.000 0.208 472 L C 2.746 179.787 176.870 0.284 0.000 1.077 472 L CA 1.677 56.759 54.840 0.402 0.000 0.747 472 L CB -0.579 41.722 42.059 0.405 0.000 0.896 472 L HN 0.230 nan 8.230 nan 0.000 0.432 473 R N -1.302 119.284 120.500 0.143 0.000 2.115 473 R HA -0.167 4.152 4.340 -0.035 0.000 0.226 473 R C 2.211 178.533 176.300 0.038 0.000 1.100 473 R CA 1.221 57.361 56.100 0.066 0.000 0.980 473 R CB -0.306 30.015 30.300 0.035 0.000 0.875 473 R HN 0.328 nan 8.270 nan 0.000 0.445 474 Y N 1.144 121.365 120.300 -0.131 0.000 2.314 474 Y HA -0.041 4.490 4.550 -0.031 0.000 0.293 474 Y C 1.629 177.349 175.900 -0.300 0.000 1.129 474 Y CA 1.214 59.186 58.100 -0.213 0.000 1.201 474 Y CB 0.252 38.511 38.460 -0.336 0.000 0.999 474 Y HN 0.012 nan 8.280 nan 0.000 0.541 475 N N -1.082 117.355 118.700 -0.440 0.000 2.322 475 N HA 0.080 4.799 4.740 -0.035 0.000 0.181 475 N C -1.121 173.775 175.510 -1.023 0.000 1.088 475 N CA 0.443 52.973 53.050 -0.866 0.000 0.885 475 N CB 0.565 38.389 38.487 -1.106 0.000 1.013 475 N HN 0.099 nan 8.380 nan 0.000 0.472 476 F N -0.656 119.256 119.950 -0.063 0.000 2.599 476 F HA 0.304 4.799 4.527 -0.053 0.000 0.311 476 F C -0.446 175.374 175.800 0.033 0.000 1.076 476 F CA -1.206 56.811 58.000 0.028 0.000 0.937 476 F CB 0.878 39.957 39.000 0.132 0.000 1.282 476 F HN -0.195 nan 8.300 nan 0.000 0.460 477 Y N 3.174 123.564 120.300 0.150 0.000 2.350 477 Y HA 0.610 5.136 4.550 -0.039 0.000 0.340 477 Y C -0.443 175.382 175.900 -0.125 0.000 1.006 477 Y CA -0.634 57.396 58.100 -0.117 0.000 1.166 477 Y CB 0.454 38.642 38.460 -0.452 0.000 1.168 477 Y HN 0.372 nan 8.280 nan 0.000 0.502 478 I N 6.241 126.418 120.570 -0.656 0.000 2.321 478 I HA 0.400 4.549 4.170 -0.035 0.000 0.291 478 I C 0.178 175.921 176.117 -0.623 0.000 0.998 478 I CA -0.255 60.695 61.300 -0.584 0.000 1.227 478 I CB 1.528 39.203 38.000 -0.542 0.000 1.368 478 I HN 0.592 nan 8.210 nan 0.000 0.466 479 T N 4.247 118.600 114.554 -0.336 0.000 2.681 479 T HA 0.448 4.777 4.350 -0.035 0.000 0.296 479 T C -1.382 173.307 174.700 -0.019 0.000 1.157 479 T CA -0.538 61.459 62.100 -0.172 0.000 1.025 479 T CB 1.661 70.490 68.868 -0.064 0.000 1.441 479 T HN 0.602 nan 8.240 nan 0.000 0.504 480 E N 0.883 121.100 120.200 0.027 0.000 2.227 480 E HA 0.377 4.706 4.350 -0.035 0.000 0.268 480 E C 0.524 177.128 176.600 0.008 0.000 0.907 480 E CA -0.718 55.745 56.400 0.105 0.000 0.786 480 E CB 1.834 31.561 29.700 0.045 0.000 1.191 480 E HN 0.611 nan 8.360 nan 0.000 0.411 481 K N 2.559 122.897 120.400 -0.104 0.000 2.228 481 K HA -0.051 4.248 4.320 -0.035 0.000 0.202 481 K C 0.409 176.694 176.600 -0.524 0.000 1.051 481 K CA 1.155 57.081 56.287 -0.602 0.000 0.960 481 K CB 0.242 32.023 32.500 -1.199 0.000 0.743 481 K HN 0.482 nan 8.250 nan 0.000 0.458 482 H N 0.203 119.230 119.070 -0.070 0.000 4.610 482 H HA 0.346 4.882 4.556 -0.033 0.000 0.219 482 H C 0.168 175.479 175.328 -0.027 0.000 1.417 482 H CA -0.387 55.630 56.048 -0.052 0.000 0.949 482 H CB 0.195 29.953 29.762 -0.006 0.000 1.289 482 H HN -0.099 nan 8.280 nan 0.000 0.502 483 K N 1.359 121.868 120.400 0.181 0.000 2.419 483 K HA 0.220 4.519 4.320 -0.035 0.000 0.246 483 K C -0.207 176.454 176.600 0.102 0.000 1.037 483 K CA -0.604 55.744 56.287 0.102 0.000 0.982 483 K CB 0.494 33.042 32.500 0.082 0.000 1.283 483 K HN 0.313 nan 8.250 nan 0.000 0.500 484 E N -0.086 120.177 120.200 0.104 0.000 2.415 484 E HA 0.184 4.513 4.350 -0.035 0.000 0.263 484 E C 0.808 177.542 176.600 0.223 0.000 0.995 484 E CA 1.366 57.831 56.400 0.109 0.000 0.915 484 E CB -0.067 29.744 29.700 0.186 0.000 0.951 484 E HN 0.799 nan 8.360 nan 0.000 0.449 485 G N 2.192 111.034 108.800 0.069 0.000 2.176 485 G HA2 -0.307 3.632 3.960 -0.035 0.000 0.232 485 G HA3 -0.307 3.632 3.960 -0.035 0.000 0.232 485 G C 0.523 175.495 174.900 0.120 0.000 0.986 485 G CA 0.306 45.515 45.100 0.181 0.000 0.643 485 G HN 0.740 nan 8.290 nan 0.000 0.522 486 S N -0.461 115.306 115.700 0.112 0.000 2.652 486 S HA 0.594 5.043 4.470 -0.035 0.000 0.267 486 S C 0.444 175.123 174.600 0.130 0.000 1.201 486 S CA 0.322 58.612 58.200 0.150 0.000 0.996 486 S CB 0.927 64.271 63.200 0.240 0.000 1.054 486 S HN 0.659 nan 8.310 nan 0.000 0.561 487 Q N 0.136 120.056 119.800 0.200 0.000 2.283 487 Q HA 0.040 4.359 4.340 -0.035 0.000 0.301 487 Q C -0.496 175.561 176.000 0.096 0.000 1.063 487 Q CA 0.010 55.891 55.803 0.130 0.000 0.952 487 Q CB 0.132 28.975 28.738 0.174 0.000 1.166 487 Q HN 0.532 nan 8.270 nan 0.000 0.381 488 I N 4.763 125.279 120.570 -0.090 0.000 2.529 488 I HA 0.096 4.245 4.170 -0.035 0.000 0.284 488 I C -0.135 175.787 176.117 -0.325 0.000 1.082 488 I CA 0.589 61.788 61.300 -0.169 0.000 1.406 488 I CB -0.161 37.651 38.000 -0.313 0.000 1.405 488 I HN 0.538 nan 8.210 nan 0.000 0.548 489 F N 5.626 125.448 119.950 -0.213 0.000 2.551 489 F HA 0.444 4.947 4.527 -0.040 0.000 0.316 489 F C -0.496 175.064 175.800 -0.400 0.000 1.089 489 F CA -0.635 57.233 58.000 -0.220 0.000 0.915 489 F CB 1.635 40.559 39.000 -0.127 0.000 1.186 489 F HN 0.205 nan 8.300 nan 0.000 0.456 490 Y N 1.989 122.163 120.300 -0.211 0.000 2.364 490 Y HA 0.543 5.071 4.550 -0.036 0.000 0.340 490 Y C -1.048 174.671 175.900 -0.301 0.000 0.975 490 Y CA -1.042 56.922 58.100 -0.227 0.000 1.089 490 Y CB 1.366 39.569 38.460 -0.430 0.000 1.192 490 Y HN 0.428 nan 8.280 nan 0.000 0.454 491 Y N 1.673 122.147 120.300 0.289 0.000 2.485 491 Y HA 0.525 5.050 4.550 -0.042 0.000 0.345 491 Y C 0.092 176.213 175.900 0.369 0.000 0.998 491 Y CA -1.552 56.743 58.100 0.325 0.000 1.059 491 Y CB 1.199 39.895 38.460 0.393 0.000 1.234 491 Y HN 0.361 nan 8.280 nan 0.000 0.461 492 R N 1.916 122.678 120.500 0.436 0.000 2.623 492 R HA 0.057 4.376 4.340 -0.035 0.000 0.271 492 R C 0.967 177.411 176.300 0.241 0.000 1.043 492 R CA -0.109 56.148 56.100 0.262 0.000 1.083 492 R CB 0.559 30.927 30.300 0.114 0.000 0.974 492 R HN 0.760 nan 8.270 nan 0.000 0.436 493 K N 2.882 123.348 120.400 0.110 0.000 2.063 493 K HA -0.142 4.157 4.320 -0.035 0.000 0.208 493 K C -0.823 175.854 176.600 0.128 0.000 1.048 493 K CA 1.692 58.051 56.287 0.120 0.000 0.928 493 K CB -0.908 31.583 32.500 -0.014 0.000 0.713 493 K HN 0.420 nan 8.250 nan 0.000 0.442 494 P HA -0.131 nan 4.420 nan 0.000 0.216 494 P C 1.511 178.929 177.300 0.197 0.000 1.150 494 P CA 0.924 64.070 63.100 0.076 0.000 0.837 494 P CB -0.001 31.615 31.700 -0.140 0.000 0.786 495 I N -1.808 118.885 120.570 0.204 0.000 2.226 495 I HA -0.222 3.927 4.170 -0.035 0.000 0.245 495 I C 2.230 178.423 176.117 0.126 0.000 1.100 495 I CA 1.539 62.977 61.300 0.230 0.000 1.374 495 I CB -1.322 36.864 38.000 0.310 0.000 1.057 495 I HN 0.199 nan 8.210 nan 0.000 0.413 496 W N 2.218 123.504 121.300 -0.024 0.000 2.518 496 W HA -0.122 4.511 4.660 -0.045 0.000 0.273 496 W C 2.255 178.682 176.519 -0.154 0.000 1.247 496 W CA 0.695 57.943 57.345 -0.161 0.000 1.288 496 W CB 0.110 29.428 29.460 -0.238 0.000 1.107 496 W HN 0.174 nan 8.180 nan 0.000 0.586 497 K N 0.335 120.746 120.400 0.019 0.000 2.147 497 K HA -0.171 4.128 4.320 -0.035 0.000 0.205 497 K C 1.932 178.444 176.600 -0.146 0.000 1.049 497 K CA 1.187 57.446 56.287 -0.046 0.000 0.936 497 K CB -0.421 32.094 32.500 0.025 0.000 0.722 497 K HN 0.244 nan 8.250 nan 0.000 0.446 498 L N 0.323 121.451 121.223 -0.159 0.000 2.072 498 L HA -0.152 4.167 4.340 -0.035 0.000 0.205 498 L C 2.330 178.960 176.870 -0.400 0.000 1.079 498 L CA 0.742 55.439 54.840 -0.238 0.000 0.752 498 L CB -0.517 41.424 42.059 -0.196 0.000 0.906 498 L HN -0.056 nan 8.230 nan 0.000 0.436 499 V N -0.610 118.970 119.914 -0.557 0.000 2.332 499 V HA -0.284 3.815 4.120 -0.035 0.000 0.248 499 V C 2.615 178.366 176.094 -0.571 0.000 1.055 499 V CA 2.066 63.926 62.300 -0.734 0.000 1.038 499 V CB -0.497 30.535 31.823 -1.318 0.000 0.651 499 V HN 0.379 nan 8.190 nan 0.000 0.450 500 S N -0.543 114.803 115.700 -0.590 0.000 2.359 500 S HA -0.240 4.209 4.470 -0.035 0.000 0.224 500 S C 1.996 176.481 174.600 -0.193 0.000 1.035 500 S CA 1.622 59.628 58.200 -0.324 0.000 1.018 500 S CB -0.307 62.762 63.200 -0.217 0.000 0.876 500 S HN 0.582 nan 8.310 nan 0.000 0.448 501 K N 0.754 121.032 120.400 -0.204 0.000 2.103 501 K HA 0.004 4.303 4.320 -0.035 0.000 0.207 501 K C 1.975 178.479 176.600 -0.160 0.000 1.048 501 K CA 0.969 57.162 56.287 -0.156 0.000 0.930 501 K CB -0.288 32.116 32.500 -0.160 0.000 0.716 501 K HN 0.302 nan 8.250 nan 0.000 0.444 502 L N 0.595 121.674 121.223 -0.240 0.000 2.156 502 L HA -0.133 4.186 4.340 -0.035 0.000 0.208 502 L C 2.592 179.472 176.870 0.017 0.000 1.095 502 L CA 1.385 56.077 54.840 -0.248 0.000 0.770 502 L CB -0.671 40.951 42.059 -0.729 0.000 0.914 502 L HN 0.394 nan 8.230 nan 0.000 0.439 503 T N -2.676 111.928 114.554 0.085 0.000 2.904 503 T HA -0.075 4.254 4.350 -0.035 0.000 0.267 503 T C 1.868 176.586 174.700 0.031 0.000 1.059 503 T CA 0.387 62.555 62.100 0.114 0.000 1.137 503 T CB -0.161 68.740 68.868 0.055 0.000 0.879 503 T HN 0.002 nan 8.240 nan 0.000 0.467 504 I N 1.469 122.033 120.570 -0.009 0.000 2.179 504 I HA -0.071 4.078 4.170 -0.035 0.000 0.242 504 I C 2.707 178.817 176.117 -0.011 0.000 1.088 504 I CA 0.719 62.011 61.300 -0.014 0.000 1.357 504 I CB -1.318 36.665 38.000 -0.029 0.000 1.051 504 I HN 0.182 nan 8.210 nan 0.000 0.409 505 V N 0.884 120.785 119.914 -0.021 0.000 2.343 505 V HA -0.263 3.836 4.120 -0.035 0.000 0.247 505 V C 2.590 178.685 176.094 0.001 0.000 1.051 505 V CA 1.743 64.031 62.300 -0.020 0.000 1.036 505 V CB -0.670 31.127 31.823 -0.043 0.000 0.654 505 V HN 0.387 nan 8.190 nan 0.000 0.451 506 K N -0.481 119.935 120.400 0.027 0.000 2.148 506 K HA -0.119 4.180 4.320 -0.035 0.000 0.204 506 K C 2.128 178.740 176.600 0.020 0.000 1.050 506 K CA 1.210 57.522 56.287 0.041 0.000 0.942 506 K CB -0.095 32.461 32.500 0.093 0.000 0.724 506 K HN 0.381 nan 8.250 nan 0.000 0.446 507 L N 0.753 121.985 121.223 0.015 0.000 2.131 507 L HA -0.100 4.219 4.340 -0.035 0.000 0.206 507 L C 1.761 178.633 176.870 0.004 0.000 1.087 507 L CA 1.288 56.132 54.840 0.008 0.000 0.767 507 L CB 0.027 42.090 42.059 0.008 0.000 0.917 507 L HN 0.194 nan 8.230 nan 0.000 0.441 508 E N -0.683 119.518 120.200 0.001 0.000 2.274 508 E HA -0.237 4.092 4.350 -0.035 0.000 0.194 508 E C 1.758 178.357 176.600 -0.002 0.000 0.996 508 E CA 0.568 56.967 56.400 -0.002 0.000 0.840 508 E CB 0.159 29.855 29.700 -0.006 0.000 0.772 508 E HN 0.482 nan 8.360 nan 0.000 0.491 509 E N 1.172 121.372 120.200 -0.000 0.000 2.107 509 E HA -0.181 4.148 4.350 -0.035 0.000 0.191 509 E C 1.339 177.939 176.600 0.000 0.000 0.982 509 E CA 0.744 57.144 56.400 -0.000 0.000 0.809 509 E CB 0.193 29.895 29.700 0.003 0.000 0.756 509 E HN 0.248 nan 8.360 nan 0.000 0.459 510 E N 0.029 120.229 120.200 0.001 0.000 2.427 510 E HA -0.057 4.272 4.350 -0.035 0.000 0.196 510 E C 1.131 177.731 176.600 0.001 0.000 1.028 510 E CA 0.143 56.543 56.400 0.001 0.000 0.864 510 E CB 0.165 29.866 29.700 0.000 0.000 0.813 510 E HN 0.194 nan 8.360 nan 0.000 0.514 511 N N -0.187 118.513 118.700 0.001 0.000 2.336 511 N HA 0.068 4.787 4.740 -0.035 0.000 0.189 511 N C 1.197 176.707 175.510 -0.000 0.000 1.113 511 N CA 0.476 53.526 53.050 0.000 0.000 0.858 511 N CB 0.652 39.139 38.487 0.001 0.000 0.970 511 N HN 0.197 nan 8.380 nan 0.000 0.471 512 L N -0.465 120.757 121.223 -0.001 0.000 2.663 512 L HA 0.222 4.541 4.340 -0.035 0.000 0.218 512 L C 2.017 178.885 176.870 -0.002 0.000 1.043 512 L CA 0.167 55.006 54.840 -0.002 0.000 0.876 512 L CB 0.158 42.215 42.059 -0.003 0.000 1.263 512 L HN -0.067 nan 8.230 nan 0.000 0.486 513 E N 0.855 121.054 120.200 -0.002 0.000 2.208 513 E HA -0.198 4.131 4.350 -0.035 0.000 0.193 513 E C 1.864 178.463 176.600 -0.001 0.000 0.988 513 E CA 0.895 57.294 56.400 -0.002 0.000 0.828 513 E CB 0.379 30.078 29.700 -0.002 0.000 0.763 513 E HN 0.163 nan 8.360 nan 0.000 0.478 514 K N -0.506 119.894 120.400 -0.001 0.000 2.393 514 K HA 0.054 4.353 4.320 -0.035 0.000 0.193 514 K C 1.134 177.734 176.600 -0.000 0.000 1.026 514 K CA 0.093 56.380 56.287 -0.001 0.000 1.064 514 K CB 0.736 33.236 32.500 -0.000 0.000 0.833 514 K HN -0.005 nan 8.250 nan 0.000 0.521 515 V N -0.412 119.502 119.914 -0.000 0.000 2.854 515 V HA -0.010 4.089 4.120 -0.035 0.000 0.236 515 V C 1.883 177.977 176.094 -0.001 0.000 1.157 515 V CA 0.587 62.887 62.300 -0.000 0.000 1.187 515 V CB 0.287 32.110 31.823 0.000 0.000 0.949 515 V HN 0.247 nan 8.190 nan 0.000 0.488 516 E N 0.675 120.874 120.200 -0.001 0.000 2.106 516 E HA -0.222 4.107 4.350 -0.035 0.000 0.192 516 E C 2.028 178.627 176.600 -0.001 0.000 0.984 516 E CA 1.494 57.894 56.400 -0.001 0.000 0.806 516 E CB 0.106 29.805 29.700 -0.002 0.000 0.750 516 E HN 0.680 nan 8.360 nan 0.000 0.458 517 E N 0.377 120.576 120.200 -0.001 0.000 2.158 517 E HA -0.071 4.258 4.350 -0.035 0.000 0.191 517 E C 0.882 177.482 176.600 -0.001 0.000 0.982 517 E CA 0.404 56.803 56.400 -0.001 0.000 0.823 517 E CB 0.110 29.809 29.700 -0.002 0.000 0.766 517 E HN -0.063 nan 8.360 nan 0.000 0.468 518 K N 1.547 121.946 120.400 -0.001 0.000 2.333 518 K HA 0.189 4.488 4.320 -0.035 0.000 0.241 518 K C -1.153 175.447 176.600 -0.000 0.000 1.193 518 K CA -0.091 56.196 56.287 -0.001 0.000 1.142 518 K CB -0.090 32.410 32.500 -0.000 0.000 1.731 518 K HN -0.083 nan 8.250 nan 0.000 0.344 519 L N 0.000 121.223 121.223 -0.000 0.000 2.949 519 L HA 0.000 4.319 4.340 -0.035 0.000 0.249 519 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 519 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502