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 3pm8_1_A DATA FIRST_RESID 333 DATA SEQUENCE QGHVELSSTL LKNLKNFKKE NELKKIALTI IAKHLCDVEI NNLRNIFIAL DATA SEQUENCE DVDNSGTLSS QEILDGLKKI GXXXXPPDIH QVLRDXXXXX XXQIHYTDFL DATA SEQUENCE AATIDKQTYL KKEVCLIPFK FFDIDGNGKI SVEELKRIFG XXXXENPLID DATA SEQUENCE KAIDSLLQEV DLNGDGEIDF HEFMLMMSKK 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 333 Q HA 0.000 nan 4.340 nan 0.000 0.214 333 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 333 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 333 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 334 G N 0.062 108.826 108.800 -0.060 0.000 2.404 334 G HA2 0.153 4.113 3.960 0.000 0.000 0.214 334 G HA3 0.153 4.113 3.960 0.000 0.000 0.214 334 G C 0.651 175.419 174.900 -0.220 0.000 1.189 334 G CA 1.025 46.025 45.100 -0.168 0.000 0.789 334 G HN 0.636 nan 8.290 nan 0.000 0.533 335 H N -0.685 118.393 119.070 0.013 0.000 2.604 335 H HA 0.476 5.032 4.556 0.000 0.000 0.306 335 H C -0.049 175.295 175.328 0.025 0.000 1.075 335 H CA -0.351 55.708 56.048 0.017 0.000 1.357 335 H CB 1.738 31.509 29.762 0.015 0.000 1.426 335 H HN 0.253 nan 8.280 nan 0.000 0.470 336 V N 0.446 120.443 119.914 0.138 0.000 3.102 336 V HA 0.498 4.618 4.120 0.000 0.000 0.312 336 V C -0.382 175.767 176.094 0.091 0.000 1.135 336 V CA -1.117 61.244 62.300 0.102 0.000 1.022 336 V CB 2.348 34.220 31.823 0.081 0.000 1.056 336 V HN 0.795 nan 8.190 nan 0.000 0.436 337 E N 1.640 121.889 120.200 0.081 0.000 2.129 337 E HA 0.522 4.872 4.350 0.000 0.000 0.268 337 E C -1.605 175.035 176.600 0.066 0.000 0.900 337 E CA -0.845 55.593 56.400 0.065 0.000 0.755 337 E CB 1.803 31.535 29.700 0.054 0.000 1.117 337 E HN 0.786 nan 8.360 nan 0.000 0.410 338 L N 3.992 125.250 121.223 0.058 0.000 2.265 338 L HA 0.333 4.673 4.340 0.000 0.000 0.288 338 L C -0.265 176.630 176.870 0.042 0.000 1.058 338 L CA 0.151 55.025 54.840 0.056 0.000 0.809 338 L CB 1.488 43.578 42.059 0.052 0.000 1.179 338 L HN 0.395 nan 8.230 nan 0.000 0.429 339 S N 1.812 117.536 115.700 0.039 0.000 2.601 339 S HA 0.219 4.689 4.470 0.000 0.000 0.271 339 S C 1.332 175.945 174.600 0.022 0.000 1.305 339 S CA 0.028 58.243 58.200 0.025 0.000 1.022 339 S CB 0.966 64.178 63.200 0.019 0.000 0.940 339 S HN 0.883 nan 8.310 nan 0.000 0.525 340 S N 1.904 117.614 115.700 0.016 0.000 2.481 340 S HA -0.080 4.390 4.470 0.000 0.000 0.231 340 S C 1.423 176.032 174.600 0.015 0.000 0.996 340 S CA 1.229 59.438 58.200 0.015 0.000 0.942 340 S CB -0.784 62.422 63.200 0.012 0.000 0.768 340 S HN 0.903 nan 8.310 nan 0.000 0.520 341 T N -1.289 113.273 114.554 0.012 0.000 3.069 341 T HA 0.351 4.702 4.350 0.000 0.000 0.252 341 T C 1.430 176.135 174.700 0.008 0.000 1.053 341 T CA 0.039 62.146 62.100 0.012 0.000 0.964 341 T CB -0.326 68.549 68.868 0.010 0.000 1.005 341 T HN 0.288 nan 8.240 nan 0.000 0.532 342 L N 0.966 122.193 121.223 0.007 0.000 1.971 342 L HA -0.052 4.288 4.340 0.000 0.000 0.215 342 L C 2.377 179.246 176.870 -0.003 0.000 1.072 342 L CA 1.778 56.613 54.840 -0.008 0.000 0.758 342 L CB -0.381 41.691 42.059 0.022 0.000 0.889 342 L HN 0.280 nan 8.230 nan 0.000 0.433 343 L N -0.479 120.756 121.223 0.020 0.000 2.056 343 L HA -0.244 4.096 4.340 0.000 0.000 0.207 343 L C 2.692 179.577 176.870 0.025 0.000 1.078 343 L CA 1.593 56.448 54.840 0.025 0.000 0.749 343 L CB -0.745 41.327 42.059 0.022 0.000 0.901 343 L HN 0.356 nan 8.230 nan 0.000 0.433 344 K N 0.424 120.839 120.400 0.024 0.000 2.057 344 K HA -0.185 4.135 4.320 0.000 0.000 0.207 344 K C 1.870 178.493 176.600 0.038 0.000 1.049 344 K CA 1.515 57.821 56.287 0.030 0.000 0.931 344 K CB 0.036 32.552 32.500 0.026 0.000 0.714 344 K HN 0.279 nan 8.250 nan 0.000 0.440 345 N N 1.217 119.935 118.700 0.031 0.000 2.142 345 N HA -0.130 4.610 4.740 0.000 0.000 0.186 345 N C 1.931 177.473 175.510 0.054 0.000 1.023 345 N CA 0.895 53.972 53.050 0.044 0.000 0.852 345 N CB -0.315 38.184 38.487 0.019 0.000 0.998 345 N HN 0.173 nan 8.380 nan 0.000 0.424 346 L N 1.193 122.422 121.223 0.011 0.000 2.012 346 L HA -0.186 4.154 4.340 0.000 0.000 0.210 346 L C 2.506 179.426 176.870 0.084 0.000 1.073 346 L CA 1.347 56.199 54.840 0.020 0.000 0.748 346 L CB -0.277 41.795 42.059 0.022 0.000 0.891 346 L HN 0.214 nan 8.230 nan 0.000 0.431 347 K N -0.101 120.342 120.400 0.072 0.000 2.057 347 K HA -0.163 4.157 4.320 0.000 0.000 0.206 347 K C 1.615 178.266 176.600 0.086 0.000 1.050 347 K CA 1.484 57.815 56.287 0.074 0.000 0.935 347 K CB 0.038 32.571 32.500 0.054 0.000 0.715 347 K HN 0.311 nan 8.250 nan 0.000 0.439 348 N N 0.269 119.020 118.700 0.085 0.000 2.467 348 N HA -0.080 4.660 4.740 0.000 0.000 0.184 348 N C 1.274 176.833 175.510 0.081 0.000 1.106 348 N CA 0.282 53.372 53.050 0.068 0.000 0.892 348 N CB -0.200 38.316 38.487 0.050 0.000 0.969 348 N HN 0.148 nan 8.380 nan 0.000 0.454 349 F N 2.853 122.800 119.950 -0.006 0.000 2.065 349 F HA -0.284 4.243 4.527 0.000 0.000 0.298 349 F C 2.486 178.283 175.800 -0.004 0.000 1.112 349 F CA 2.368 60.360 58.000 -0.012 0.000 1.212 349 F CB -0.531 38.459 39.000 -0.017 0.000 0.975 349 F HN 0.076 nan 8.300 nan 0.000 0.476 350 K N 0.418 120.845 120.400 0.044 0.000 2.218 350 K HA -0.169 4.151 4.320 0.000 0.000 0.205 350 K C 2.037 178.571 176.600 -0.109 0.000 1.046 350 K CA 2.194 58.460 56.287 -0.035 0.000 0.933 350 K CB -1.909 30.627 32.500 0.060 0.000 0.728 350 K HN 0.551 nan 8.250 nan 0.000 0.454 351 K N 1.563 121.911 120.400 -0.087 0.000 2.365 351 K HA 0.063 4.383 4.320 0.000 0.000 0.197 351 K C 0.992 177.520 176.600 -0.120 0.000 1.042 351 K CA 0.636 56.875 56.287 -0.080 0.000 0.987 351 K CB -0.098 32.379 32.500 -0.039 0.000 0.779 351 K HN 0.657 nan 8.250 nan 0.000 0.484 352 E N 1.878 121.960 120.200 -0.197 0.000 2.404 352 E HA 0.032 4.382 4.350 0.000 0.000 0.261 352 E C -0.114 176.373 176.600 -0.188 0.000 1.074 352 E CA -0.363 55.914 56.400 -0.205 0.000 0.917 352 E CB 0.457 29.974 29.700 -0.304 0.000 0.965 352 E HN 0.686 nan 8.360 nan 0.000 0.433 353 N N 1.357 119.976 118.700 -0.135 0.000 2.441 353 N HA -0.095 4.645 4.740 0.000 0.000 0.251 353 N C 0.554 176.007 175.510 -0.095 0.000 1.242 353 N CA 0.040 53.026 53.050 -0.106 0.000 0.898 353 N CB 0.619 39.062 38.487 -0.074 0.000 1.100 353 N HN 0.195 nan 8.380 nan 0.000 0.443 354 E N 0.667 120.830 120.200 -0.063 0.000 2.160 354 E HA -0.162 4.188 4.350 0.000 0.000 0.195 354 E C 1.439 178.162 176.600 0.205 0.000 0.991 354 E CA 0.703 57.129 56.400 0.043 0.000 0.810 354 E CB -0.305 29.391 29.700 -0.007 0.000 0.742 354 E HN 0.675 nan 8.360 nan 0.000 0.466 355 L N 1.306 122.649 121.223 0.201 0.000 2.109 355 L HA -0.091 4.249 4.340 0.000 0.000 0.207 355 L C 2.308 179.247 176.870 0.116 0.000 1.086 355 L CA 1.704 56.625 54.840 0.136 0.000 0.760 355 L CB -0.308 41.810 42.059 0.098 0.000 0.910 355 L HN -0.064 nan 8.230 nan 0.000 0.437 356 K N -0.464 119.954 120.400 0.029 0.000 2.057 356 K HA -0.214 4.106 4.320 0.000 0.000 0.207 356 K C 2.113 178.698 176.600 -0.026 0.000 1.049 356 K CA 1.570 57.835 56.287 -0.036 0.000 0.931 356 K CB -0.021 32.406 32.500 -0.122 0.000 0.714 356 K HN 0.252 nan 8.250 nan 0.000 0.440 357 K N 0.421 120.765 120.400 -0.093 0.000 2.032 357 K HA -0.141 4.180 4.320 0.000 0.000 0.209 357 K C 2.079 178.778 176.600 0.165 0.000 1.048 357 K CA 1.920 58.136 56.287 -0.118 0.000 0.927 357 K CB -0.187 32.126 32.500 -0.312 0.000 0.712 357 K HN 0.188 nan 8.250 nan 0.000 0.441 358 I N 0.774 121.453 120.570 0.181 0.000 2.252 358 I HA -0.251 3.919 4.170 0.000 0.000 0.245 358 I C 2.500 178.805 176.117 0.314 0.000 1.102 358 I CA 0.981 62.430 61.300 0.249 0.000 1.385 358 I CB -0.386 37.755 38.000 0.236 0.000 1.064 358 I HN 0.158 nan 8.210 nan 0.000 0.414 359 A N 1.086 124.150 122.820 0.406 0.000 1.908 359 A HA -0.171 4.149 4.320 0.000 0.000 0.218 359 A C 2.311 179.972 177.584 0.128 0.000 1.181 359 A CA 1.484 53.734 52.037 0.355 0.000 0.627 359 A CB -0.890 18.395 19.000 0.475 0.000 0.818 359 A HN 0.380 nan 8.150 nan 0.000 0.445 360 L N -0.705 120.554 121.223 0.059 0.000 2.083 360 L HA -0.165 4.175 4.340 0.000 0.000 0.209 360 L C 2.794 179.676 176.870 0.021 0.000 1.083 360 L CA 1.724 56.548 54.840 -0.026 0.000 0.752 360 L CB -0.870 41.192 42.059 0.006 0.000 0.899 360 L HN 0.375 nan 8.230 nan 0.000 0.433 361 T N 0.159 114.765 114.554 0.088 0.000 2.708 361 T HA -0.157 4.193 4.350 0.000 0.000 0.266 361 T C 1.911 176.615 174.700 0.007 0.000 1.037 361 T CA 1.381 63.502 62.100 0.037 0.000 1.146 361 T CB -0.208 68.710 68.868 0.084 0.000 0.865 361 T HN 0.184 nan 8.240 nan 0.000 0.435 362 I N 0.539 121.122 120.570 0.022 0.000 2.179 362 I HA -0.149 4.021 4.170 0.000 0.000 0.242 362 I C 2.320 178.512 176.117 0.126 0.000 1.088 362 I CA 1.337 62.644 61.300 0.013 0.000 1.357 362 I CB -0.432 37.505 38.000 -0.105 0.000 1.051 362 I HN 0.196 nan 8.210 nan 0.000 0.409 363 I N 0.877 121.483 120.570 0.061 0.000 2.151 363 I HA -0.358 3.812 4.170 0.000 0.000 0.243 363 I C 2.814 178.978 176.117 0.079 0.000 1.080 363 I CA 1.603 62.946 61.300 0.073 0.000 1.339 363 I CB -0.506 37.521 38.000 0.045 0.000 1.039 363 I HN 0.222 nan 8.210 nan 0.000 0.409 364 A N 0.498 123.323 122.820 0.007 0.000 1.948 364 A HA -0.259 4.062 4.320 0.000 0.000 0.220 364 A C 2.287 179.837 177.584 -0.056 0.000 1.177 364 A CA 1.808 53.812 52.037 -0.055 0.000 0.636 364 A CB -0.513 18.404 19.000 -0.138 0.000 0.815 364 A HN 0.377 nan 8.150 nan 0.000 0.449 365 K N -1.743 118.632 120.400 -0.042 0.000 2.211 365 K HA -0.115 4.205 4.320 0.000 0.000 0.203 365 K C 1.632 178.129 176.600 -0.172 0.000 1.050 365 K CA 1.534 57.752 56.287 -0.116 0.000 0.945 365 K CB -0.175 32.221 32.500 -0.172 0.000 0.732 365 K HN 0.720 nan 8.250 nan 0.000 0.451 366 H N -0.245 118.802 119.070 -0.039 0.000 2.553 366 H HA 0.174 4.730 4.556 0.000 0.000 0.276 366 H C 0.053 175.381 175.328 -0.000 0.000 0.979 366 H CA -0.191 55.845 56.048 -0.021 0.000 1.268 366 H CB 0.230 29.977 29.762 -0.024 0.000 1.450 366 H HN -0.091 nan 8.280 nan 0.000 0.527 367 L N 2.565 123.860 121.223 0.120 0.000 2.601 367 L HA -0.069 4.271 4.340 0.000 0.000 0.277 367 L C 0.583 177.492 176.870 0.066 0.000 1.219 367 L CA -0.467 54.424 54.840 0.085 0.000 0.915 367 L CB -0.090 42.010 42.059 0.068 0.000 1.160 367 L HN 0.435 nan 8.230 nan 0.000 0.494 368 C N 1.066 120.403 119.300 0.062 0.000 2.689 368 C HA 0.121 4.581 4.460 0.000 0.000 0.409 368 C C 1.631 176.651 174.990 0.050 0.000 1.293 368 C CA -0.886 58.162 59.018 0.050 0.000 2.136 368 C CB 0.553 28.320 27.740 0.044 0.000 2.719 368 C HN 0.879 nan 8.230 nan 0.000 0.644 369 D N 1.675 122.102 120.400 0.046 0.000 2.204 369 D HA -0.225 4.415 4.640 0.000 0.000 0.189 369 D C 2.296 178.627 176.300 0.051 0.000 1.006 369 D CA 2.633 56.662 54.000 0.049 0.000 0.855 369 D CB -0.750 40.072 40.800 0.038 0.000 0.946 369 D HN 0.857 nan 8.370 nan 0.000 0.448 370 V N 1.348 121.287 119.914 0.042 0.000 2.370 370 V HA -0.308 3.812 4.120 0.000 0.000 0.252 370 V C 2.230 178.351 176.094 0.044 0.000 1.068 370 V CA 2.429 64.753 62.300 0.040 0.000 1.061 370 V CB -0.424 31.419 31.823 0.032 0.000 0.656 370 V HN 0.027 nan 8.190 nan 0.000 0.455 371 E N 0.258 120.486 120.200 0.048 0.000 2.076 371 E HA -0.049 4.301 4.350 0.000 0.000 0.190 371 E C 2.028 178.663 176.600 0.058 0.000 0.979 371 E CA 1.806 58.235 56.400 0.050 0.000 0.807 371 E CB -0.052 29.679 29.700 0.051 0.000 0.761 371 E HN 1.012 nan 8.360 nan 0.000 0.454 372 I N -1.600 119.011 120.570 0.069 0.000 3.968 372 I HA 0.163 4.333 4.170 0.000 0.000 0.328 372 I C 1.425 177.615 176.117 0.121 0.000 1.290 372 I CA 0.039 61.392 61.300 0.089 0.000 1.163 372 I CB -0.192 37.859 38.000 0.085 0.000 1.024 372 I HN -0.233 nan 8.210 nan 0.000 0.413 373 N N 2.549 121.308 118.700 0.098 0.000 2.037 373 N HA -0.302 4.438 4.740 0.000 0.000 0.196 373 N C 1.729 177.306 175.510 0.113 0.000 1.034 373 N CA 2.286 55.394 53.050 0.096 0.000 0.861 373 N CB -0.531 37.998 38.487 0.069 0.000 1.039 373 N HN 0.614 nan 8.380 nan 0.000 0.427 374 N N 0.563 119.327 118.700 0.106 0.000 2.058 374 N HA -0.044 4.696 4.740 0.000 0.000 0.191 374 N C 1.845 177.454 175.510 0.166 0.000 1.037 374 N CA 0.976 54.095 53.050 0.115 0.000 0.848 374 N CB -0.308 38.234 38.487 0.092 0.000 1.021 374 N HN 0.197 nan 8.380 nan 0.000 0.422 375 L N 0.047 121.385 121.223 0.191 0.000 2.131 375 L HA -0.086 4.254 4.340 0.000 0.000 0.210 375 L C 2.723 179.858 176.870 0.441 0.000 1.092 375 L CA 0.849 55.872 54.840 0.305 0.000 0.759 375 L CB -0.411 41.773 42.059 0.208 0.000 0.903 375 L HN 0.294 nan 8.230 nan 0.000 0.435 376 R N 0.347 121.064 120.500 0.360 0.000 2.075 376 R HA -0.143 4.197 4.340 0.000 0.000 0.232 376 R C 1.932 178.368 176.300 0.227 0.000 1.126 376 R CA 1.508 57.836 56.100 0.380 0.000 0.963 376 R CB -0.113 30.342 30.300 0.259 0.000 0.858 376 R HN 0.377 nan 8.270 nan 0.000 0.435 377 N N 0.800 119.600 118.700 0.166 0.000 2.223 377 N HA -0.119 4.621 4.740 0.000 0.000 0.185 377 N C 1.796 177.367 175.510 0.103 0.000 1.016 377 N CA 1.157 54.271 53.050 0.106 0.000 0.863 377 N CB -0.132 38.408 38.487 0.088 0.000 0.983 377 N HN 0.318 nan 8.380 nan 0.000 0.429 378 I N -0.446 120.217 120.570 0.156 0.000 2.193 378 I HA -0.213 3.957 4.170 0.000 0.000 0.240 378 I C 1.989 178.121 176.117 0.024 0.000 1.084 378 I CA 0.692 62.065 61.300 0.121 0.000 1.365 378 I CB -0.292 37.842 38.000 0.223 0.000 1.064 378 I HN -0.025 nan 8.210 nan 0.000 0.410 379 F N 1.846 121.711 119.950 -0.142 0.000 2.065 379 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 379 F C 2.354 178.026 175.800 -0.215 0.000 1.112 379 F CA 1.929 59.703 58.000 -0.376 0.000 1.212 379 F CB -0.180 38.646 39.000 -0.289 0.000 0.975 379 F HN -0.102 nan 8.300 nan 0.000 0.476 380 I N 0.147 120.798 120.570 0.134 0.000 2.179 380 I HA -0.321 3.849 4.170 0.000 0.000 0.242 380 I C 2.665 178.738 176.117 -0.073 0.000 1.088 380 I CA 1.281 62.602 61.300 0.034 0.000 1.357 380 I CB -0.860 37.159 38.000 0.032 0.000 1.051 380 I HN 0.256 nan 8.210 nan 0.000 0.409 381 A N 0.495 123.279 122.820 -0.061 0.000 1.972 381 A HA -0.123 4.197 4.320 0.000 0.000 0.219 381 A C 2.251 179.761 177.584 -0.123 0.000 1.169 381 A CA 1.384 53.376 52.037 -0.075 0.000 0.635 381 A CB -0.655 18.318 19.000 -0.046 0.000 0.810 381 A HN 0.425 nan 8.150 nan 0.000 0.446 382 L N -0.932 120.174 121.223 -0.195 0.000 2.249 382 L HA 0.011 4.351 4.340 0.000 0.000 0.207 382 L C 0.778 177.467 176.870 -0.302 0.000 1.090 382 L CA 0.488 55.179 54.840 -0.248 0.000 0.802 382 L CB -0.316 41.553 42.059 -0.315 0.000 0.947 382 L HN 0.266 nan 8.230 nan 0.000 0.453 383 D N 0.733 120.903 120.400 -0.384 0.000 2.545 383 D HA 0.045 4.685 4.640 0.000 0.000 0.227 383 D C 1.365 177.551 176.300 -0.189 0.000 1.150 383 D CA -0.033 53.757 54.000 -0.351 0.000 1.046 383 D CB 0.643 41.190 40.800 -0.422 0.000 1.098 383 D HN 0.070 nan 8.370 nan 0.000 0.502 384 V N 0.825 120.645 119.914 -0.157 0.000 2.515 384 V HA -0.117 4.003 4.120 0.000 0.000 0.250 384 V C 1.524 177.567 176.094 -0.085 0.000 1.058 384 V CA 1.601 63.838 62.300 -0.106 0.000 1.064 384 V CB -0.506 31.262 31.823 -0.091 0.000 0.675 384 V HN 0.462 nan 8.190 nan 0.000 0.461 385 D N 1.145 121.491 120.400 -0.091 0.000 2.340 385 D HA 0.072 4.712 4.640 0.000 0.000 0.220 385 D C 1.116 177.381 176.300 -0.058 0.000 1.039 385 D CA 0.808 54.768 54.000 -0.068 0.000 0.866 385 D CB -1.267 39.494 40.800 -0.065 0.000 0.913 385 D HN 0.968 nan 8.370 nan 0.000 0.523 386 N N 0.232 118.894 118.700 -0.063 0.000 2.713 386 N HA -0.281 4.459 4.740 0.000 0.000 0.251 386 N C 1.139 176.632 175.510 -0.027 0.000 1.117 386 N CA 1.327 54.352 53.050 -0.042 0.000 0.770 386 N CB -2.756 35.711 38.487 -0.034 0.000 1.137 386 N HN 0.582 nan 8.380 nan 0.000 0.566 387 S N -1.760 113.917 115.700 -0.039 0.000 2.607 387 S HA 0.411 4.881 4.470 0.000 0.000 0.224 387 S C 2.168 176.761 174.600 -0.011 0.000 0.969 387 S CA 1.151 59.332 58.200 -0.032 0.000 0.927 387 S CB -0.471 62.696 63.200 -0.055 0.000 0.772 387 S HN 2.362 nan 8.310 nan 0.000 0.533 388 G N 1.279 110.107 108.800 0.048 0.000 2.203 388 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 388 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 388 G C 0.181 175.235 174.900 0.256 0.000 1.012 388 G CA 0.708 45.914 45.100 0.176 0.000 0.749 388 G HN 1.328 nan 8.290 nan 0.000 0.512 389 T N -2.553 112.053 114.554 0.087 0.000 2.896 389 T HA 0.751 5.101 4.350 0.000 0.000 0.297 389 T C -0.545 174.027 174.700 -0.214 0.000 1.108 389 T CA -1.096 60.988 62.100 -0.026 0.000 1.004 389 T CB 2.621 71.332 68.868 -0.262 0.000 1.159 389 T HN 0.553 nan 8.240 nan 0.000 0.499 390 L N 2.373 123.469 121.223 -0.212 0.000 2.341 390 L HA 0.645 4.985 4.340 0.000 0.000 0.278 390 L C 0.575 177.360 176.870 -0.142 0.000 1.005 390 L CA -0.939 53.721 54.840 -0.300 0.000 0.818 390 L CB 2.173 43.987 42.059 -0.408 0.000 1.259 390 L HN 1.031 nan 8.230 nan 0.000 0.418 391 S N 0.602 116.221 115.700 -0.136 0.000 2.713 391 S HA 0.514 4.984 4.470 0.000 0.000 0.283 391 S C 1.184 175.746 174.600 -0.064 0.000 1.161 391 S CA -0.020 58.134 58.200 -0.077 0.000 0.999 391 S CB 1.610 64.767 63.200 -0.072 0.000 1.039 391 S HN 0.772 nan 8.310 nan 0.000 0.548 392 S N 0.384 116.064 115.700 -0.034 0.000 2.368 392 S HA -0.031 4.439 4.470 0.000 0.000 0.225 392 S C 2.279 176.857 174.600 -0.037 0.000 1.030 392 S CA 2.053 60.239 58.200 -0.025 0.000 0.999 392 S CB -1.638 61.559 63.200 -0.004 0.000 0.844 392 S HN 1.120 nan 8.310 nan 0.000 0.459 393 Q N 0.640 120.417 119.800 -0.039 0.000 2.046 393 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 393 Q C 1.884 177.849 176.000 -0.060 0.000 0.975 393 Q CA 1.718 57.497 55.803 -0.041 0.000 0.836 393 Q CB -1.016 27.700 28.738 -0.035 0.000 0.896 393 Q HN 0.891 nan 8.270 nan 0.000 0.428 394 E N -0.060 120.090 120.200 -0.084 0.000 2.070 394 E HA -0.157 4.194 4.350 0.000 0.000 0.197 394 E C 2.037 178.569 176.600 -0.114 0.000 1.004 394 E CA 1.432 57.762 56.400 -0.116 0.000 0.805 394 E CB -0.306 29.292 29.700 -0.169 0.000 0.744 394 E HN 0.739 nan 8.360 nan 0.000 0.451 395 I N 0.661 121.171 120.570 -0.100 0.000 2.202 395 I HA -0.258 3.912 4.170 0.000 0.000 0.242 395 I C 2.913 178.994 176.117 -0.060 0.000 1.091 395 I CA 0.960 62.216 61.300 -0.074 0.000 1.368 395 I CB -0.701 37.273 38.000 -0.042 0.000 1.058 395 I HN 0.140 nan 8.210 nan 0.000 0.410 396 L N -0.173 121.012 121.223 -0.063 0.000 2.017 396 L HA -0.235 4.105 4.340 0.000 0.000 0.208 396 L C 2.246 179.090 176.870 -0.044 0.000 1.073 396 L CA 2.611 57.415 54.840 -0.061 0.000 0.745 396 L CB -1.612 40.414 42.059 -0.054 0.000 0.894 396 L HN 0.182 nan 8.230 nan 0.000 0.432 397 D N -0.067 120.306 120.400 -0.045 0.000 2.149 397 D HA -0.106 4.534 4.640 0.000 0.000 0.198 397 D C 2.352 178.627 176.300 -0.041 0.000 0.990 397 D CA 1.575 55.550 54.000 -0.041 0.000 0.839 397 D CB -0.553 40.218 40.800 -0.049 0.000 0.948 397 D HN 0.572 nan 8.370 nan 0.000 0.460 398 G N 0.814 109.583 108.800 -0.050 0.000 2.433 398 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 398 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 398 G C 1.808 176.693 174.900 -0.024 0.000 1.186 398 G CA 0.342 45.416 45.100 -0.044 0.000 0.779 398 G HN 0.256 nan 8.290 nan 0.000 0.543 399 L N 0.388 121.599 121.223 -0.021 0.000 2.079 399 L HA -0.131 4.210 4.340 0.000 0.000 0.210 399 L C 3.216 180.081 176.870 -0.008 0.000 1.081 399 L CA 1.431 56.264 54.840 -0.011 0.000 0.752 399 L CB -0.362 41.685 42.059 -0.018 0.000 0.896 399 L HN 0.110 nan 8.230 nan 0.000 0.433 400 K N -0.284 120.108 120.400 -0.013 0.000 2.025 400 K HA -0.137 4.183 4.320 0.000 0.000 0.207 400 K C 2.084 178.680 176.600 -0.008 0.000 1.049 400 K CA 1.093 57.376 56.287 -0.007 0.000 0.933 400 K CB -0.315 32.179 32.500 -0.009 0.000 0.714 400 K HN 0.334 nan 8.250 nan 0.000 0.438 401 K N -0.044 120.347 120.400 -0.015 0.000 2.152 401 K HA -0.003 4.317 4.320 0.000 0.000 0.206 401 K C 2.110 178.704 176.600 -0.010 0.000 1.048 401 K CA 1.564 57.841 56.287 -0.016 0.000 0.933 401 K CB -0.267 32.218 32.500 -0.026 0.000 0.721 401 K HN 0.191 nan 8.250 nan 0.000 0.447 402 I N -0.341 120.226 120.570 -0.005 0.000 2.202 402 I HA -0.132 4.038 4.170 0.000 0.000 0.242 402 I C 1.198 177.320 176.117 0.008 0.000 1.091 402 I CA 0.930 62.233 61.300 0.004 0.000 1.368 402 I CB 0.161 38.167 38.000 0.010 0.000 1.058 402 I HN 0.266 nan 8.210 nan 0.000 0.410 409 P HA -0.016 nan 4.420 nan 0.000 0.229 409 P C 1.224 178.629 177.300 0.175 0.000 1.160 409 P CA 1.690 64.906 63.100 0.193 0.000 0.777 409 P CB 0.167 31.898 31.700 0.053 0.000 0.814 410 D N 0.111 120.581 120.400 0.117 0.000 2.117 410 D HA -0.131 4.509 4.640 0.000 0.000 0.198 410 D C 2.076 178.418 176.300 0.070 0.000 0.982 410 D CA 1.811 55.858 54.000 0.079 0.000 0.828 410 D CB -1.416 39.417 40.800 0.055 0.000 0.967 410 D HN 0.161 nan 8.370 nan 0.000 0.464 411 I N 0.346 120.946 120.570 0.050 0.000 2.226 411 I HA -0.066 4.104 4.170 0.000 0.000 0.245 411 I C 2.480 178.554 176.117 -0.072 0.000 1.100 411 I CA 2.589 63.868 61.300 -0.035 0.000 1.374 411 I CB -1.831 36.104 38.000 -0.108 0.000 1.057 411 I HN 0.582 nan 8.210 nan 0.000 0.413 412 H N -0.652 118.432 119.070 0.024 0.000 2.421 412 H HA -0.127 4.429 4.556 0.000 0.000 0.298 412 H C 2.241 177.583 175.328 0.023 0.000 1.087 412 H CA 1.994 58.054 56.048 0.020 0.000 1.330 412 H CB -0.022 29.749 29.762 0.016 0.000 1.388 412 H HN 0.688 nan 8.280 nan 0.000 0.526 413 Q N 0.557 120.436 119.800 0.132 0.000 2.016 413 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 413 Q C 2.486 178.525 176.000 0.066 0.000 0.978 413 Q CA 1.366 57.220 55.803 0.086 0.000 0.833 413 Q CB -0.722 28.058 28.738 0.070 0.000 0.895 413 Q HN 0.384 nan 8.270 nan 0.000 0.427 414 V N -0.028 119.920 119.914 0.057 0.000 2.407 414 V HA -0.213 3.907 4.120 0.000 0.000 0.248 414 V C 2.142 178.265 176.094 0.049 0.000 1.055 414 V CA 1.607 63.940 62.300 0.055 0.000 1.049 414 V CB -0.360 31.497 31.823 0.058 0.000 0.662 414 V HN 0.453 nan 8.190 nan 0.000 0.455 415 L N 0.049 121.292 121.223 0.033 0.000 2.079 415 L HA -0.174 4.166 4.340 0.000 0.000 0.210 415 L C 2.682 179.574 176.870 0.036 0.000 1.081 415 L CA 2.121 56.974 54.840 0.022 0.000 0.752 415 L CB -0.496 41.561 42.059 -0.004 0.000 0.896 415 L HN 0.269 nan 8.230 nan 0.000 0.433 416 R N -0.302 120.228 120.500 0.049 0.000 2.153 416 R HA 0.027 4.367 4.340 0.000 0.000 0.218 416 R C 0.952 177.278 176.300 0.045 0.000 1.072 416 R CA 0.632 56.760 56.100 0.047 0.000 0.990 416 R CB -0.784 29.547 30.300 0.052 0.000 0.889 416 R HN 0.538 nan 8.270 nan 0.000 0.452 426 I N 0.974 121.594 120.570 0.084 0.000 2.468 426 I HA 0.358 4.528 4.170 0.000 0.000 0.285 426 I C -0.839 175.433 176.117 0.258 0.000 1.039 426 I CA -0.373 61.043 61.300 0.193 0.000 1.074 426 I CB 0.962 39.084 38.000 0.203 0.000 1.228 426 I HN 0.556 nan 8.210 nan 0.000 0.436 427 H N 5.055 124.243 119.070 0.197 0.000 2.671 427 H HA 0.061 4.617 4.556 0.000 0.000 0.372 427 H C 0.257 175.670 175.328 0.142 0.000 1.227 427 H CA 0.622 56.789 56.048 0.200 0.000 1.426 427 H CB 0.491 30.312 29.762 0.099 0.000 1.480 427 H HN 0.619 nan 8.280 nan 0.000 0.611 428 Y N 1.285 121.483 120.300 -0.170 0.000 2.102 428 Y HA -0.322 4.229 4.550 0.000 0.000 0.280 428 Y C 2.161 177.907 175.900 -0.256 0.000 1.178 428 Y CA 2.401 60.045 58.100 -0.759 0.000 1.146 428 Y CB -0.810 37.138 38.460 -0.853 0.000 0.968 428 Y HN 0.651 nan 8.280 nan 0.000 0.504 429 T N 0.354 114.751 114.554 -0.262 0.000 2.708 429 T HA -0.178 4.172 4.350 0.000 0.000 0.266 429 T C 1.461 176.023 174.700 -0.230 0.000 1.037 429 T CA 1.572 63.495 62.100 -0.294 0.000 1.146 429 T CB -0.376 68.410 68.868 -0.136 0.000 0.865 429 T HN 0.442 nan 8.240 nan 0.000 0.435 430 D N 0.466 120.800 120.400 -0.110 0.000 2.144 430 D HA -0.047 4.593 4.640 0.000 0.000 0.200 430 D C 1.799 177.975 176.300 -0.206 0.000 0.978 430 D CA 0.715 54.624 54.000 -0.150 0.000 0.833 430 D CB -0.350 40.439 40.800 -0.019 0.000 0.961 430 D HN 0.348 nan 8.370 nan 0.000 0.470 431 F N 1.886 121.733 119.950 -0.172 0.000 2.102 431 F HA -0.147 4.380 4.527 0.000 0.000 0.298 431 F C 2.210 177.892 175.800 -0.198 0.000 1.105 431 F CA 1.115 59.058 58.000 -0.095 0.000 1.239 431 F CB -0.390 38.704 39.000 0.157 0.000 0.991 431 F HN -0.160 nan 8.300 nan 0.000 0.474 432 L N 0.124 121.170 121.223 -0.295 0.000 1.989 432 L HA -0.255 4.085 4.340 0.000 0.000 0.211 432 L C 2.849 179.513 176.870 -0.343 0.000 1.071 432 L CA 1.454 56.075 54.840 -0.365 0.000 0.749 432 L CB -1.399 40.406 42.059 -0.424 0.000 0.890 432 L HN 0.299 nan 8.230 nan 0.000 0.431 433 A N -0.121 122.487 122.820 -0.354 0.000 1.940 433 A HA -0.173 4.147 4.320 0.000 0.000 0.219 433 A C 2.301 179.627 177.584 -0.430 0.000 1.176 433 A CA 1.876 53.714 52.037 -0.332 0.000 0.631 433 A CB -0.580 18.213 19.000 -0.345 0.000 0.814 433 A HN 0.454 nan 8.150 nan 0.000 0.446 434 A N -1.172 121.240 122.820 -0.680 0.000 2.251 434 A HA 0.239 4.559 4.320 0.000 0.000 0.209 434 A C 1.884 179.296 177.584 -0.288 0.000 1.187 434 A CA 1.689 53.390 52.037 -0.561 0.000 0.823 434 A CB -0.475 18.119 19.000 -0.678 0.000 0.846 434 A HN 0.713 nan 8.150 nan 0.000 0.486 435 T N -2.256 112.090 114.554 -0.346 0.000 2.954 435 T HA 0.280 4.631 4.350 0.000 0.000 0.252 435 T C 0.685 175.307 174.700 -0.129 0.000 0.983 435 T CA 0.220 62.141 62.100 -0.299 0.000 0.941 435 T CB -0.875 67.637 68.868 -0.594 0.000 1.141 435 T HN 0.485 nan 8.240 nan 0.000 0.500 436 I N 1.445 121.969 120.570 -0.076 0.000 2.752 436 I HA 0.341 4.511 4.170 0.000 0.000 0.289 436 I C -0.578 175.659 176.117 0.200 0.000 1.197 436 I CA -0.267 61.072 61.300 0.065 0.000 1.432 436 I CB 0.329 38.395 38.000 0.110 0.000 1.359 436 I HN -0.039 nan 8.210 nan 0.000 0.571 437 D N 5.182 125.645 120.400 0.105 0.000 2.332 437 D HA 0.174 4.814 4.640 0.000 0.000 0.252 437 D C 0.784 176.893 176.300 -0.318 0.000 1.050 437 D CA -0.565 53.436 54.000 0.002 0.000 0.970 437 D CB 1.604 42.381 40.800 -0.039 0.000 1.141 437 D HN 0.571 nan 8.370 nan 0.000 0.485 438 K N 0.323 120.383 120.400 -0.566 0.000 2.113 438 K HA -0.208 4.112 4.320 0.000 0.000 0.208 438 K C 1.847 178.136 176.600 -0.517 0.000 1.047 438 K CA 1.323 57.057 56.287 -0.921 0.000 0.928 438 K CB 0.034 32.227 32.500 -0.511 0.000 0.716 438 K HN 0.367 nan 8.250 nan 0.000 0.446 439 Q N -0.283 119.356 119.800 -0.269 0.000 2.234 439 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 439 Q C 1.631 177.566 176.000 -0.109 0.000 0.980 439 Q CA 1.615 57.329 55.803 -0.147 0.000 0.869 439 Q CB 0.093 28.779 28.738 -0.087 0.000 0.912 439 Q HN 0.333 nan 8.270 nan 0.000 0.436 440 T N -0.686 113.800 114.554 -0.113 0.000 2.925 440 T HA -0.068 4.282 4.350 0.000 0.000 0.245 440 T C 1.440 176.161 174.700 0.036 0.000 1.025 440 T CA 0.993 63.084 62.100 -0.015 0.000 1.149 440 T CB -0.215 68.673 68.868 0.034 0.000 0.866 440 T HN 0.496 nan 8.240 nan 0.000 0.437 441 Y N 0.876 121.182 120.300 0.011 0.000 2.448 441 Y HA 0.470 5.021 4.550 0.000 0.000 0.289 441 Y C 0.974 176.888 175.900 0.023 0.000 1.114 441 Y CA -0.429 57.684 58.100 0.021 0.000 1.235 441 Y CB -0.542 37.930 38.460 0.019 0.000 1.045 441 Y HN 0.045 nan 8.280 nan 0.000 0.554 442 L N 3.022 124.154 121.223 -0.152 0.000 2.391 442 L HA 0.338 4.678 4.340 0.000 0.000 0.249 442 L C -1.012 175.854 176.870 -0.006 0.000 1.308 442 L CA 0.243 55.044 54.840 -0.064 0.000 1.209 442 L CB -0.754 41.173 42.059 -0.219 0.000 1.401 442 L HN 0.144 nan 8.230 nan 0.000 0.416 443 K N 1.748 122.193 120.400 0.076 0.000 2.498 443 K HA 0.233 4.553 4.320 0.000 0.000 0.254 443 K C 0.308 176.999 176.600 0.151 0.000 0.933 443 K CA -0.807 55.530 56.287 0.083 0.000 0.806 443 K CB 2.471 35.010 32.500 0.065 0.000 1.301 443 K HN 0.060 nan 8.250 nan 0.000 0.432 444 K N 1.459 121.958 120.400 0.166 0.000 2.020 444 K HA -0.202 4.119 4.320 0.000 0.000 0.212 444 K C 1.027 177.740 176.600 0.188 0.000 1.050 444 K CA 1.729 58.173 56.287 0.262 0.000 0.929 444 K CB 0.245 32.860 32.500 0.191 0.000 0.714 444 K HN 0.461 nan 8.250 nan 0.000 0.443 445 E N 0.283 120.539 120.200 0.092 0.000 2.204 445 E HA -0.116 4.234 4.350 0.000 0.000 0.194 445 E C 2.052 178.686 176.600 0.057 0.000 0.989 445 E CA 0.754 57.180 56.400 0.044 0.000 0.824 445 E CB -0.027 29.686 29.700 0.022 0.000 0.756 445 E HN 0.184 nan 8.360 nan 0.000 0.477 446 V N 0.330 120.303 119.914 0.098 0.000 2.302 446 V HA -0.215 3.905 4.120 0.000 0.000 0.243 446 V C 2.477 178.657 176.094 0.145 0.000 1.036 446 V CA 1.416 63.775 62.300 0.099 0.000 1.020 446 V CB -0.535 31.362 31.823 0.123 0.000 0.657 446 V HN 0.282 nan 8.190 nan 0.000 0.453 447 C N -0.120 119.338 119.300 0.264 0.000 2.432 447 C HA -0.040 4.420 4.460 0.000 0.000 0.280 447 C C 2.627 177.911 174.990 0.490 0.000 1.353 447 C CA 0.504 59.786 59.018 0.440 0.000 1.766 447 C CB -1.248 26.787 27.740 0.492 0.000 1.924 447 C HN 0.517 nan 8.230 nan 0.000 0.509 448 L N 0.258 121.664 121.223 0.306 0.000 2.191 448 L HA -0.131 4.209 4.340 0.000 0.000 0.212 448 L C 2.281 179.165 176.870 0.024 0.000 1.103 448 L CA 1.217 56.109 54.840 0.087 0.000 0.769 448 L CB -0.374 41.598 42.059 -0.144 0.000 0.908 448 L HN 0.384 nan 8.230 nan 0.000 0.438 449 I N 0.163 120.709 120.570 -0.039 0.000 2.090 449 I HA -0.198 3.972 4.170 0.000 0.000 0.236 449 I C -0.254 175.732 176.117 -0.218 0.000 1.064 449 I CA 1.381 62.564 61.300 -0.195 0.000 1.324 449 I CB -1.654 36.091 38.000 -0.425 0.000 1.044 449 I HN 0.208 nan 8.210 nan 0.000 0.399 450 P HA -0.204 nan 4.420 nan 0.000 0.217 450 P C 1.852 178.687 177.300 -0.774 0.000 1.151 450 P CA 1.543 64.327 63.100 -0.527 0.000 0.828 450 P CB -0.232 31.283 31.700 -0.308 0.000 0.788 451 F N 1.957 121.563 119.950 -0.573 0.000 2.091 451 F HA -0.190 4.337 4.527 0.000 0.000 0.299 451 F C 2.167 177.781 175.800 -0.310 0.000 1.103 451 F CA 1.928 59.554 58.000 -0.623 0.000 1.228 451 F CB -0.492 38.197 39.000 -0.518 0.000 0.984 451 F HN -0.225 nan 8.300 nan 0.000 0.477 452 K N -0.938 119.398 120.400 -0.107 0.000 2.148 452 K HA -0.191 4.129 4.320 0.000 0.000 0.204 452 K C 2.033 178.542 176.600 -0.152 0.000 1.050 452 K CA 1.567 57.789 56.287 -0.108 0.000 0.942 452 K CB -0.546 31.935 32.500 -0.032 0.000 0.724 452 K HN 0.332 nan 8.250 nan 0.000 0.446 453 F N 0.682 120.436 119.950 -0.327 0.000 2.171 453 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 453 F C 1.526 177.219 175.800 -0.178 0.000 1.090 453 F CA 1.314 59.153 58.000 -0.269 0.000 1.293 453 F CB -0.025 38.779 39.000 -0.327 0.000 1.013 453 F HN -0.115 nan 8.300 nan 0.000 0.486 454 F N 0.079 119.880 119.950 -0.247 0.000 2.206 454 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 454 F C 1.375 176.914 175.800 -0.434 0.000 1.090 454 F CA 0.755 58.534 58.000 -0.368 0.000 1.323 454 F CB -1.380 37.422 39.000 -0.331 0.000 1.028 454 F HN -0.097 nan 8.300 nan 0.000 0.492 455 D N 1.056 121.253 120.400 -0.338 0.000 2.608 455 D HA 0.089 4.729 4.640 0.000 0.000 0.224 455 D C 1.514 177.684 176.300 -0.216 0.000 1.123 455 D CA 0.137 53.938 54.000 -0.332 0.000 1.030 455 D CB -0.495 40.030 40.800 -0.457 0.000 1.093 455 D HN 0.181 nan 8.370 nan 0.000 0.497 456 I N 0.899 121.348 120.570 -0.200 0.000 2.145 456 I HA -0.308 3.862 4.170 0.000 0.000 0.244 456 I C 1.816 177.862 176.117 -0.118 0.000 1.075 456 I CA 1.415 62.611 61.300 -0.175 0.000 1.332 456 I CB -0.116 37.779 38.000 -0.175 0.000 1.033 456 I HN 0.337 nan 8.210 nan 0.000 0.410 457 D N 0.635 120.979 120.400 -0.094 0.000 2.340 457 D HA 0.028 4.668 4.640 0.000 0.000 0.220 457 D C 1.532 177.803 176.300 -0.048 0.000 1.039 457 D CA 0.670 54.633 54.000 -0.062 0.000 0.866 457 D CB -0.306 40.466 40.800 -0.047 0.000 0.913 457 D HN 0.376 nan 8.370 nan 0.000 0.523 458 G N 2.062 110.827 108.800 -0.059 0.000 2.203 458 G HA2 -0.404 3.556 3.960 0.000 0.000 0.263 458 G HA3 -0.404 3.556 3.960 0.000 0.000 0.263 458 G C 0.826 175.724 174.900 -0.003 0.000 1.012 458 G CA 0.644 45.724 45.100 -0.033 0.000 0.749 458 G HN 0.600 nan 8.290 nan 0.000 0.512 459 N N 0.205 118.905 118.700 0.001 0.000 2.461 459 N HA 0.285 5.025 4.740 0.000 0.000 0.188 459 N C 1.689 177.240 175.510 0.068 0.000 1.134 459 N CA 1.100 54.165 53.050 0.025 0.000 0.878 459 N CB -0.282 38.215 38.487 0.016 0.000 0.972 459 N HN 1.612 nan 8.380 nan 0.000 0.456 460 G N -0.439 108.431 108.800 0.116 0.000 2.175 460 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 460 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 460 G C -0.264 174.862 174.900 0.377 0.000 0.982 460 G CA 0.242 45.488 45.100 0.243 0.000 0.641 460 G HN 0.509 nan 8.290 nan 0.000 0.527 461 K N -0.367 120.162 120.400 0.216 0.000 2.477 461 K HA 0.686 5.006 4.320 0.000 0.000 0.255 461 K C -0.529 176.083 176.600 0.019 0.000 0.952 461 K CA -1.012 55.399 56.287 0.207 0.000 0.826 461 K CB 2.184 34.770 32.500 0.143 0.000 1.331 461 K HN 0.135 nan 8.250 nan 0.000 0.437 462 I N 2.169 122.745 120.570 0.010 0.000 2.312 462 I HA 0.120 4.290 4.170 0.000 0.000 0.290 462 I C 0.543 176.655 176.117 -0.009 0.000 1.008 462 I CA -0.337 60.916 61.300 -0.077 0.000 1.226 462 I CB 1.364 39.296 38.000 -0.113 0.000 1.371 462 I HN 0.617 nan 8.210 nan 0.000 0.468 463 S N 4.704 120.387 115.700 -0.028 0.000 2.707 463 S HA 0.259 4.729 4.470 0.000 0.000 0.276 463 S C 1.007 175.603 174.600 -0.006 0.000 1.179 463 S CA -0.683 57.513 58.200 -0.006 0.000 0.992 463 S CB 1.929 65.121 63.200 -0.012 0.000 1.030 463 S HN 0.478 nan 8.310 nan 0.000 0.554 464 V N 1.366 121.283 119.914 0.006 0.000 2.332 464 V HA -0.096 4.024 4.120 0.000 0.000 0.248 464 V C 2.971 179.068 176.094 0.005 0.000 1.055 464 V CA 3.091 65.398 62.300 0.012 0.000 1.038 464 V CB -1.623 30.207 31.823 0.012 0.000 0.651 464 V HN 1.054 nan 8.190 nan 0.000 0.450 465 E N -0.616 119.579 120.200 -0.008 0.000 2.110 465 E HA -0.306 4.044 4.350 0.000 0.000 0.193 465 E C 1.873 178.452 176.600 -0.035 0.000 0.988 465 E CA 1.566 57.957 56.400 -0.016 0.000 0.804 465 E CB -0.744 28.944 29.700 -0.020 0.000 0.745 465 E HN 0.875 nan 8.360 nan 0.000 0.458 466 E N -0.148 120.019 120.200 -0.055 0.000 2.106 466 E HA -0.032 4.318 4.350 0.000 0.000 0.192 466 E C 2.289 178.819 176.600 -0.117 0.000 0.984 466 E CA 0.961 57.303 56.400 -0.097 0.000 0.806 466 E CB -0.155 29.476 29.700 -0.114 0.000 0.750 466 E HN 0.497 nan 8.360 nan 0.000 0.458 467 L N 0.869 122.053 121.223 -0.065 0.000 2.056 467 L HA -0.196 4.144 4.340 0.000 0.000 0.207 467 L C 2.326 179.247 176.870 0.084 0.000 1.078 467 L CA 1.233 56.062 54.840 -0.018 0.000 0.749 467 L CB -0.274 41.855 42.059 0.117 0.000 0.901 467 L HN 0.034 nan 8.230 nan 0.000 0.433 468 K N -0.340 120.106 120.400 0.077 0.000 2.103 468 K HA -0.215 4.105 4.320 0.000 0.000 0.207 468 K C 2.283 178.907 176.600 0.040 0.000 1.048 468 K CA 1.286 57.627 56.287 0.090 0.000 0.930 468 K CB -0.158 32.367 32.500 0.041 0.000 0.716 468 K HN 0.170 nan 8.250 nan 0.000 0.444 469 R N 0.937 121.418 120.500 -0.032 0.000 2.092 469 R HA -0.049 4.292 4.340 0.000 0.000 0.231 469 R C 2.199 178.439 176.300 -0.099 0.000 1.119 469 R CA 1.025 57.089 56.100 -0.061 0.000 0.970 469 R CB -0.157 30.090 30.300 -0.089 0.000 0.864 469 R HN 0.131 nan 8.270 nan 0.000 0.440 470 I N -0.023 120.416 120.570 -0.219 0.000 2.163 470 I HA -0.294 3.876 4.170 0.000 0.000 0.243 470 I C 1.427 177.319 176.117 -0.375 0.000 1.085 470 I CA 1.473 62.545 61.300 -0.379 0.000 1.347 470 I CB -0.208 37.307 38.000 -0.808 0.000 1.044 470 I HN 0.107 nan 8.210 nan 0.000 0.408 471 F N 0.953 120.885 119.950 -0.030 0.000 2.780 471 F HA 0.279 4.806 4.527 -0.000 0.000 0.299 471 F C 1.583 177.382 175.800 -0.001 0.000 1.146 471 F CA 0.458 58.447 58.000 -0.018 0.000 1.428 471 F CB -1.000 37.977 39.000 -0.040 0.000 1.115 471 F HN 0.159 nan 8.300 nan 0.000 0.583 478 N N 2.236 120.934 118.700 -0.003 0.000 2.365 478 N HA 0.068 4.808 4.740 0.000 0.000 0.265 478 N C -1.824 173.678 175.510 -0.013 0.000 1.288 478 N CA -0.685 52.360 53.050 -0.008 0.000 0.869 478 N CB 1.517 39.998 38.487 -0.009 0.000 1.071 478 N HN 0.147 nan 8.380 nan 0.000 0.480 479 P HA -0.061 nan 4.420 nan 0.000 0.222 479 P C 1.417 178.701 177.300 -0.026 0.000 1.147 479 P CA 0.854 63.943 63.100 -0.018 0.000 0.790 479 P CB 0.307 31.998 31.700 -0.015 0.000 0.780 480 L N -1.447 119.758 121.223 -0.030 0.000 2.141 480 L HA -0.120 4.220 4.340 0.000 0.000 0.209 480 L C 2.261 179.095 176.870 -0.061 0.000 1.094 480 L CA 0.867 55.682 54.840 -0.042 0.000 0.763 480 L CB -0.719 41.316 42.059 -0.040 0.000 0.908 480 L HN -0.046 nan 8.230 nan 0.000 0.437 481 I N 0.246 120.784 120.570 -0.054 0.000 2.142 481 I HA -0.290 3.880 4.170 0.000 0.000 0.240 481 I C 2.197 178.270 176.117 -0.074 0.000 1.078 481 I CA 1.723 62.981 61.300 -0.070 0.000 1.343 481 I CB -0.948 37.032 38.000 -0.033 0.000 1.046 481 I HN 0.363 nan 8.210 nan 0.000 0.405 482 D N 0.481 120.855 120.400 -0.043 0.000 2.178 482 D HA -0.206 4.434 4.640 0.000 0.000 0.202 482 D C 2.064 178.337 176.300 -0.045 0.000 0.974 482 D CA 1.026 55.005 54.000 -0.034 0.000 0.841 482 D CB 0.093 40.882 40.800 -0.019 0.000 0.953 482 D HN 0.198 nan 8.370 nan 0.000 0.478 483 K N 1.798 122.168 120.400 -0.050 0.000 2.001 483 K HA -0.044 4.276 4.320 0.000 0.000 0.208 483 K C 1.940 178.495 176.600 -0.074 0.000 1.048 483 K CA 1.530 57.785 56.287 -0.052 0.000 0.932 483 K CB -0.567 31.906 32.500 -0.046 0.000 0.715 483 K HN -0.029 nan 8.250 nan 0.000 0.437 484 A N 0.659 123.416 122.820 -0.105 0.000 1.933 484 A HA -0.086 4.234 4.320 0.000 0.000 0.218 484 A C 2.291 179.767 177.584 -0.179 0.000 1.175 484 A CA 1.716 53.662 52.037 -0.152 0.000 0.628 484 A CB -0.703 18.177 19.000 -0.200 0.000 0.814 484 A HN 0.375 nan 8.150 nan 0.000 0.444 485 I N -0.599 119.870 120.570 -0.168 0.000 2.226 485 I HA -0.249 3.921 4.170 0.000 0.000 0.245 485 I C 2.235 178.317 176.117 -0.059 0.000 1.100 485 I CA 1.910 63.137 61.300 -0.121 0.000 1.374 485 I CB -0.371 37.599 38.000 -0.050 0.000 1.057 485 I HN 0.384 nan 8.210 nan 0.000 0.413 486 D N 0.217 120.588 120.400 -0.049 0.000 2.117 486 D HA -0.158 4.482 4.640 0.000 0.000 0.197 486 D C 2.242 178.523 176.300 -0.033 0.000 0.987 486 D CA 1.369 55.352 54.000 -0.029 0.000 0.829 486 D CB 0.194 40.978 40.800 -0.026 0.000 0.961 486 D HN 0.111 nan 8.370 nan 0.000 0.460 487 S N -0.320 115.350 115.700 -0.049 0.000 2.382 487 S HA -0.120 4.350 4.470 0.000 0.000 0.228 487 S C 1.687 176.258 174.600 -0.047 0.000 1.027 487 S CA 0.510 58.681 58.200 -0.048 0.000 0.991 487 S CB -0.255 62.909 63.200 -0.059 0.000 0.823 487 S HN 0.287 nan 8.310 nan 0.000 0.469 488 L N 1.626 122.812 121.223 -0.061 0.000 2.005 488 L HA 0.059 4.399 4.340 0.000 0.000 0.207 488 L C 2.077 178.942 176.870 -0.009 0.000 1.072 488 L CA 1.443 56.255 54.840 -0.047 0.000 0.744 488 L CB -0.851 41.165 42.059 -0.071 0.000 0.895 488 L HN 0.250 nan 8.230 nan 0.000 0.433 489 L N 0.159 121.383 121.223 0.002 0.000 2.013 489 L HA -0.279 4.061 4.340 0.000 0.000 0.212 489 L C 2.724 179.605 176.870 0.019 0.000 1.073 489 L CA 2.539 57.393 54.840 0.023 0.000 0.753 489 L CB -1.026 41.047 42.059 0.023 0.000 0.890 489 L HN 0.747 nan 8.230 nan 0.000 0.432 490 Q N -0.859 118.944 119.800 0.005 0.000 2.167 490 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 490 Q C 2.061 178.062 176.000 0.002 0.000 0.970 490 Q CA 1.890 57.695 55.803 0.004 0.000 0.855 490 Q CB -0.548 28.188 28.738 -0.003 0.000 0.911 490 Q HN 0.771 nan 8.270 nan 0.000 0.438 491 E N 0.208 120.405 120.200 -0.005 0.000 2.072 491 E HA -0.133 4.217 4.350 0.000 0.000 0.190 491 E C 1.812 178.409 176.600 -0.004 0.000 0.982 491 E CA 1.424 57.818 56.400 -0.011 0.000 0.803 491 E CB 0.258 29.945 29.700 -0.022 0.000 0.755 491 E HN 0.358 nan 8.360 nan 0.000 0.453 492 V N 0.941 120.860 119.914 0.008 0.000 2.599 492 V HA -0.093 4.027 4.120 0.000 0.000 0.245 492 V C 1.033 177.151 176.094 0.040 0.000 1.046 492 V CA 1.062 63.374 62.300 0.020 0.000 1.065 492 V CB -0.189 31.660 31.823 0.044 0.000 0.703 492 V HN 0.190 nan 8.190 nan 0.000 0.464 493 D N 0.856 121.285 120.400 0.048 0.000 2.541 493 D HA 0.073 4.713 4.640 0.000 0.000 0.231 493 D C 1.303 177.634 176.300 0.051 0.000 1.163 493 D CA 0.280 54.316 54.000 0.060 0.000 1.077 493 D CB -0.297 40.536 40.800 0.055 0.000 1.110 493 D HN 0.252 nan 8.370 nan 0.000 0.499 494 L N 1.828 123.085 121.223 0.056 0.000 2.042 494 L HA -0.218 4.122 4.340 0.000 0.000 0.210 494 L C 2.104 179.010 176.870 0.060 0.000 1.076 494 L CA 1.121 55.994 54.840 0.055 0.000 0.749 494 L CB -0.570 41.527 42.059 0.064 0.000 0.893 494 L HN 0.374 nan 8.230 nan 0.000 0.432 495 N N 0.347 119.090 118.700 0.072 0.000 2.398 495 N HA -0.025 4.715 4.740 0.000 0.000 0.188 495 N C 1.302 176.839 175.510 0.045 0.000 1.122 495 N CA 0.868 53.953 53.050 0.058 0.000 0.866 495 N CB -0.030 38.496 38.487 0.064 0.000 0.970 495 N HN 0.271 nan 8.380 nan 0.000 0.462 496 G N 1.505 110.331 108.800 0.044 0.000 2.179 496 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 496 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 496 G C 0.294 175.214 174.900 0.034 0.000 1.010 496 G CA 0.587 45.707 45.100 0.034 0.000 0.736 496 G HN 0.676 nan 8.290 nan 0.000 0.513 497 D N -0.470 119.956 120.400 0.043 0.000 2.349 497 D HA 0.337 4.977 4.640 0.000 0.000 0.224 497 D C 1.850 178.174 176.300 0.039 0.000 1.029 497 D CA 0.652 54.676 54.000 0.040 0.000 0.879 497 D CB -0.618 40.210 40.800 0.047 0.000 0.906 497 D HN 1.548 nan 8.370 nan 0.000 0.528 498 G N -0.349 108.474 108.800 0.039 0.000 2.179 498 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 498 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 498 G C 0.007 174.934 174.900 0.044 0.000 0.977 498 G CA 0.370 45.491 45.100 0.035 0.000 0.641 498 G HN 0.511 nan 8.290 nan 0.000 0.533 499 E N -0.966 119.270 120.200 0.061 0.000 2.392 499 E HA 0.652 5.002 4.350 0.000 0.000 0.269 499 E C -0.667 176.002 176.600 0.116 0.000 0.924 499 E CA -1.132 55.313 56.400 0.077 0.000 0.784 499 E CB 1.897 31.640 29.700 0.072 0.000 1.292 499 E HN 0.190 nan 8.360 nan 0.000 0.447 500 I N 2.562 123.222 120.570 0.151 0.000 2.307 500 I HA 0.132 4.302 4.170 0.000 0.000 0.289 500 I C -0.204 176.129 176.117 0.361 0.000 1.021 500 I CA -0.615 60.826 61.300 0.236 0.000 1.224 500 I CB 0.464 38.624 38.000 0.267 0.000 1.376 500 I HN 0.474 nan 8.210 nan 0.000 0.470 501 D N 4.623 125.217 120.400 0.323 0.000 2.451 501 D HA 0.046 4.686 4.640 0.000 0.000 0.259 501 D C 0.815 177.291 176.300 0.293 0.000 1.201 501 D CA -0.444 53.770 54.000 0.358 0.000 1.028 501 D CB 0.634 41.577 40.800 0.237 0.000 1.095 501 D HN 0.369 nan 8.370 nan 0.000 0.539 502 F N -0.567 119.281 119.950 -0.170 0.000 2.234 502 F HA -0.097 4.430 4.527 0.000 0.000 0.299 502 F C 2.243 178.010 175.800 -0.054 0.000 1.087 502 F CA 1.651 59.363 58.000 -0.480 0.000 1.340 502 F CB -0.408 38.175 39.000 -0.696 0.000 1.031 502 F HN 0.596 nan 8.300 nan 0.000 0.500 503 H N 0.060 119.110 119.070 -0.033 0.000 2.293 503 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 503 H C 2.082 177.368 175.328 -0.070 0.000 1.082 503 H CA 2.527 58.540 56.048 -0.059 0.000 1.308 503 H CB -0.336 29.436 29.762 0.016 0.000 1.375 503 H HN 0.382 nan 8.280 nan 0.000 0.495 504 E N -0.841 119.326 120.200 -0.055 0.000 2.110 504 E HA -0.150 4.200 4.350 0.000 0.000 0.193 504 E C 1.882 178.459 176.600 -0.038 0.000 0.988 504 E CA 0.978 57.338 56.400 -0.066 0.000 0.804 504 E CB -0.228 29.529 29.700 0.095 0.000 0.745 504 E HN 0.455 nan 8.360 nan 0.000 0.458 505 F N 0.978 120.854 119.950 -0.122 0.000 2.102 505 F HA -0.204 4.323 4.527 0.000 0.000 0.298 505 F C 2.120 177.771 175.800 -0.249 0.000 1.105 505 F CA 1.232 59.181 58.000 -0.085 0.000 1.239 505 F CB 0.026 39.052 39.000 0.043 0.000 0.991 505 F HN -0.036 nan 8.300 nan 0.000 0.474 506 M N -0.500 118.847 119.600 -0.421 0.000 2.159 506 M HA -0.150 4.330 4.480 0.000 0.000 0.263 506 M C 2.136 178.244 176.300 -0.321 0.000 1.063 506 M CA 1.275 56.309 55.300 -0.445 0.000 1.110 506 M CB -1.287 31.013 32.600 -0.500 0.000 1.374 506 M HN 0.217 nan 8.290 nan 0.000 0.411 507 L N -0.463 120.562 121.223 -0.331 0.000 2.109 507 L HA -0.091 4.249 4.340 0.000 0.000 0.207 507 L C 2.536 179.289 176.870 -0.196 0.000 1.086 507 L CA 1.357 56.040 54.840 -0.262 0.000 0.760 507 L CB -0.865 41.001 42.059 -0.322 0.000 0.910 507 L HN 0.317 nan 8.230 nan 0.000 0.437 508 M N -1.717 117.755 119.600 -0.213 0.000 2.117 508 M HA -0.240 4.240 4.480 0.000 0.000 0.262 508 M C 2.033 178.213 176.300 -0.200 0.000 1.065 508 M CA 1.636 56.825 55.300 -0.185 0.000 1.114 508 M CB 0.010 32.497 32.600 -0.188 0.000 1.361 508 M HN 0.177 nan 8.290 nan 0.000 0.408 509 M N 0.301 119.733 119.600 -0.281 0.000 2.229 509 M HA -0.084 4.396 4.480 0.000 0.000 0.264 509 M C 2.309 178.614 176.300 0.009 0.000 1.063 509 M CA 1.774 56.974 55.300 -0.165 0.000 1.114 509 M CB -1.296 31.171 32.600 -0.222 0.000 1.387 509 M HN 0.523 nan 8.290 nan 0.000 0.420 510 S N -1.300 114.362 115.700 -0.062 0.000 2.503 510 S HA 0.076 4.547 4.470 0.000 0.000 0.217 510 S C 0.969 175.546 174.600 -0.039 0.000 0.999 510 S CA -0.298 57.875 58.200 -0.045 0.000 0.914 510 S CB 0.214 63.367 63.200 -0.077 0.000 0.782 510 S HN 0.325 nan 8.310 nan 0.000 0.520 511 K N 1.889 122.258 120.400 -0.051 0.000 2.485 511 K HA 0.146 4.466 4.320 0.000 0.000 0.277 511 K C -0.192 176.395 176.600 -0.022 0.000 0.990 511 K CA 0.327 56.588 56.287 -0.044 0.000 0.994 511 K CB 0.450 32.916 32.500 -0.057 0.000 0.906 511 K HN 0.289 nan 8.250 nan 0.000 0.488 512 K N 0.000 120.388 120.400 -0.020 0.000 2.780 512 K HA 0.000 4.320 4.320 0.000 0.000 0.191 512 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 512 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 512 K HN 0.000 nan 8.250 nan 0.000 0.543