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 2fbm_1_A DATA FIRST_RESID 282 DATA SEQUENCE TYRDIVVKKE DGFTQIVLST RSTEKNALNT EVIKEIVNAL NSAAADDSKL DATA SEQUENCE VLFSAAGSVF CCGLDFGYFV KHLRNNRNTA SLEMVDTIKN FVNTFIQFKK DATA SEQUENCE PIVVSVNGPA IGLGASILPL CDLVWANEKA WFQTPYTTFG QSPDGCSSIT DATA SEQUENCE FPKMMGKASA NEMLIAGRKL TAREACAKGL VSQVFLTGTF TQEVMIQIKE DATA SEQUENCE LASYNPIVLE ECKALVRCNI KLELEQANER ECEVLRKIWS SAQGIESMLK DATA SEQUENCE I 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 282 T HA 0.000 nan 4.350 nan 0.000 0.228 282 T C 0.000 174.437 174.700 -0.438 0.000 1.109 282 T CA 0.000 61.885 62.100 -0.358 0.000 1.349 282 T CB 0.000 68.777 68.868 -0.152 0.000 0.612 283 Y N 1.437 121.731 120.300 -0.010 0.000 2.393 283 Y HA 0.605 5.138 4.550 -0.028 0.000 0.341 283 Y C 1.840 177.730 175.900 -0.016 0.000 0.988 283 Y CA -1.230 56.863 58.100 -0.012 0.000 1.078 283 Y CB 2.061 40.517 38.460 -0.008 0.000 1.203 283 Y HN 0.591 nan 8.280 nan 0.000 0.453 284 R N 0.413 120.999 120.500 0.142 0.000 2.066 284 R HA -0.052 4.287 4.340 -0.002 0.000 0.224 284 R C 0.048 176.375 176.300 0.044 0.000 1.122 284 R CA 1.271 57.408 56.100 0.063 0.000 0.974 284 R CB 0.176 30.493 30.300 0.028 0.000 0.871 284 R HN 0.687 nan 8.270 nan 0.000 0.435 285 D N -0.018 120.405 120.400 0.039 0.000 2.433 285 D HA 0.166 4.805 4.640 -0.002 0.000 0.211 285 D C 0.357 176.641 176.300 -0.026 0.000 1.114 285 D CA 0.189 54.180 54.000 -0.015 0.000 0.837 285 D CB 0.752 41.520 40.800 -0.053 0.000 0.984 285 D HN 0.234 nan 8.370 nan 0.000 0.505 286 I N -2.620 117.944 120.570 -0.010 0.000 2.969 286 I HA 0.569 4.738 4.170 -0.002 0.000 0.307 286 I C -1.023 175.093 176.117 -0.002 0.000 1.149 286 I CA -1.088 60.181 61.300 -0.053 0.000 1.008 286 I CB 2.571 40.468 38.000 -0.171 0.000 1.232 286 I HN -0.445 nan 8.210 nan 0.000 0.435 287 V N 4.487 124.401 119.914 0.000 0.000 2.417 287 V HA 0.469 4.588 4.120 -0.002 0.000 0.291 287 V C -0.083 176.029 176.094 0.030 0.000 1.024 287 V CA -0.672 61.654 62.300 0.045 0.000 0.861 287 V CB 1.593 33.442 31.823 0.044 0.000 0.985 287 V HN 0.551 nan 8.190 nan 0.000 0.436 288 V N 5.500 125.459 119.914 0.074 0.000 2.384 288 V HA 0.458 4.577 4.120 -0.002 0.000 0.287 288 V C -0.069 176.065 176.094 0.066 0.000 1.020 288 V CA -0.776 61.560 62.300 0.061 0.000 0.850 288 V CB 1.661 33.547 31.823 0.104 0.000 0.987 288 V HN 0.842 nan 8.190 nan 0.000 0.436 289 K N 4.739 125.164 120.400 0.041 0.000 2.394 289 K HA 0.483 4.802 4.320 -0.002 0.000 0.260 289 K C -0.769 175.804 176.600 -0.044 0.000 0.967 289 K CA -0.683 55.608 56.287 0.006 0.000 0.855 289 K CB 2.068 34.572 32.500 0.007 0.000 1.101 289 K HN 0.497 nan 8.250 nan 0.000 0.433 290 K N 2.868 123.235 120.400 -0.056 0.000 2.250 290 K HA 0.124 4.442 4.320 -0.002 0.000 0.285 290 K C -0.221 176.262 176.600 -0.193 0.000 1.097 290 K CA -0.174 56.053 56.287 -0.099 0.000 0.913 290 K CB 0.729 33.200 32.500 -0.048 0.000 1.179 290 K HN 0.452 nan 8.250 nan 0.000 0.462 291 E N 1.277 121.243 120.200 -0.390 0.000 2.803 291 E HA 0.075 4.424 4.350 -0.002 0.000 0.250 291 E C -0.795 175.502 176.600 -0.506 0.000 1.102 291 E CA -0.597 55.455 56.400 -0.581 0.000 1.017 291 E CB 0.761 29.730 29.700 -1.217 0.000 1.346 291 E HN 0.399 nan 8.360 nan 0.000 0.532 292 D N 0.778 120.904 120.400 -0.457 0.000 2.489 292 D HA 0.179 4.818 4.640 -0.002 0.000 0.237 292 D C 0.495 176.767 176.300 -0.046 0.000 1.212 292 D CA 0.587 54.484 54.000 -0.171 0.000 1.058 292 D CB -0.284 40.491 40.800 -0.042 0.000 1.098 292 D HN 0.701 nan 8.370 nan 0.000 0.509 293 G N 1.202 109.979 108.800 -0.038 0.000 2.176 293 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 293 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 293 G C -0.011 175.013 174.900 0.206 0.000 0.979 293 G CA 0.215 45.370 45.100 0.091 0.000 0.641 293 G HN 0.621 nan 8.290 nan 0.000 0.530 294 F N -0.994 118.973 119.950 0.028 0.000 2.631 294 F HA 0.812 5.337 4.527 -0.003 0.000 0.308 294 F C -0.376 175.448 175.800 0.039 0.000 1.097 294 F CA -1.056 56.965 58.000 0.036 0.000 0.952 294 F CB 1.049 40.067 39.000 0.030 0.000 1.307 294 F HN 0.035 nan 8.300 nan 0.000 0.450 295 T N 2.337 117.007 114.554 0.194 0.000 2.867 295 T HA 0.316 4.665 4.350 -0.002 0.000 0.282 295 T C -0.961 173.873 174.700 0.224 0.000 1.000 295 T CA -0.512 61.654 62.100 0.110 0.000 1.042 295 T CB 1.319 70.239 68.868 0.086 0.000 0.973 295 T HN 0.575 nan 8.240 nan 0.000 0.465 296 Q N 2.685 122.580 119.800 0.158 0.000 2.333 296 Q HA 0.460 4.799 4.340 -0.002 0.000 0.265 296 Q C -1.131 174.945 176.000 0.127 0.000 0.989 296 Q CA -0.416 55.510 55.803 0.204 0.000 0.842 296 Q CB 1.280 30.142 28.738 0.206 0.000 1.262 296 Q HN 0.646 nan 8.270 nan 0.000 0.451 297 I N 3.515 124.178 120.570 0.155 0.000 2.382 297 I HA 0.286 4.454 4.170 -0.002 0.000 0.285 297 I C -0.346 175.895 176.117 0.208 0.000 1.007 297 I CA -0.823 60.556 61.300 0.130 0.000 1.142 297 I CB 1.741 39.781 38.000 0.067 0.000 1.289 297 I HN 0.127 nan 8.210 nan 0.000 0.453 298 V N 7.164 127.139 119.914 0.102 0.000 2.348 298 V HA 0.248 4.366 4.120 -0.002 0.000 0.270 298 V C 0.372 176.482 176.094 0.025 0.000 1.037 298 V CA -0.566 61.772 62.300 0.063 0.000 0.872 298 V CB 1.575 33.423 31.823 0.042 0.000 1.002 298 V HN 0.557 nan 8.190 nan 0.000 0.464 299 L N 4.312 125.526 121.223 -0.015 0.000 2.477 299 L HA 0.276 4.615 4.340 -0.002 0.000 0.272 299 L C 0.541 177.352 176.870 -0.097 0.000 1.157 299 L CA 0.566 55.361 54.840 -0.076 0.000 0.889 299 L CB 1.149 43.074 42.059 -0.223 0.000 1.158 299 L HN 0.786 nan 8.230 nan 0.000 0.473 300 S N 2.340 117.997 115.700 -0.072 0.000 2.680 300 S HA 0.144 4.613 4.470 -0.002 0.000 0.140 300 S C -0.143 174.423 174.600 -0.056 0.000 1.357 300 S CA -0.630 57.535 58.200 -0.059 0.000 1.201 300 S CB 0.289 63.472 63.200 -0.028 0.000 1.547 300 S HN 0.785 nan 8.310 nan 0.000 0.411 301 T N 0.720 115.228 114.554 -0.078 0.000 2.904 301 T HA 0.530 4.878 4.350 -0.002 0.000 0.290 301 T C 0.911 175.573 174.700 -0.063 0.000 1.018 301 T CA -0.524 61.528 62.100 -0.079 0.000 1.075 301 T CB 1.324 70.126 68.868 -0.110 0.000 0.986 301 T HN 0.562 nan 8.240 nan 0.000 0.523 302 R N 0.440 120.906 120.500 -0.056 0.000 2.412 302 R HA 0.135 4.474 4.340 -0.002 0.000 0.212 302 R C 2.508 178.778 176.300 -0.050 0.000 0.878 302 R CA 0.605 56.678 56.100 -0.044 0.000 1.022 302 R CB 0.210 30.493 30.300 -0.029 0.000 1.265 302 R HN 0.795 nan 8.270 nan 0.000 0.620 303 S N 0.177 115.838 115.700 -0.065 0.000 2.562 303 S HA -0.019 4.450 4.470 -0.002 0.000 0.221 303 S C 0.880 175.423 174.600 -0.095 0.000 0.975 303 S CA 0.442 58.599 58.200 -0.073 0.000 0.918 303 S CB -0.044 63.105 63.200 -0.084 0.000 0.772 303 S HN 0.257 nan 8.310 nan 0.000 0.531 304 T N -1.104 113.385 114.554 -0.109 0.000 2.901 304 T HA 0.589 4.938 4.350 -0.002 0.000 0.293 304 T C -1.292 173.355 174.700 -0.088 0.000 1.084 304 T CA -0.950 61.081 62.100 -0.116 0.000 1.008 304 T CB 1.790 70.555 68.868 -0.172 0.000 1.170 304 T HN -0.008 nan 8.240 nan 0.000 0.509 305 E N 1.265 121.419 120.200 -0.076 0.000 2.266 305 E HA 0.321 4.670 4.350 -0.002 0.000 0.277 305 E C -0.132 176.424 176.600 -0.073 0.000 1.018 305 E CA -0.609 55.754 56.400 -0.061 0.000 0.840 305 E CB 0.931 30.608 29.700 -0.038 0.000 1.082 305 E HN 0.695 nan 8.360 nan 0.000 0.395 306 K N 1.522 121.879 120.400 -0.071 0.000 3.069 306 K HA -0.265 4.054 4.320 -0.002 0.000 0.267 306 K C -0.539 175.988 176.600 -0.122 0.000 1.082 306 K CA 0.937 57.173 56.287 -0.084 0.000 0.782 306 K CB -2.246 30.215 32.500 -0.064 0.000 1.230 306 K HN 0.936 nan 8.250 nan 0.000 0.488 307 N N -2.191 116.430 118.700 -0.132 0.000 2.741 307 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 307 N C 0.111 175.517 175.510 -0.174 0.000 1.115 307 N CA 0.490 53.439 53.050 -0.168 0.000 0.724 307 N CB -0.680 37.669 38.487 -0.231 0.000 1.090 307 N HN 0.646 nan 8.380 nan 0.000 0.558 308 A N 0.352 123.080 122.820 -0.155 0.000 2.555 308 A HA 0.321 4.640 4.320 -0.002 0.000 0.233 308 A C 0.506 177.968 177.584 -0.203 0.000 1.060 308 A CA 0.351 52.286 52.037 -0.170 0.000 0.759 308 A CB 0.314 19.217 19.000 -0.162 0.000 0.995 308 A HN 0.321 nan 8.150 nan 0.000 0.506 309 L N 2.778 123.875 121.223 -0.210 0.000 2.272 309 L HA 0.355 4.694 4.340 -0.002 0.000 0.289 309 L C 0.183 176.915 176.870 -0.229 0.000 1.032 309 L CA -0.744 53.955 54.840 -0.236 0.000 0.810 309 L CB 0.890 42.793 42.059 -0.260 0.000 1.205 309 L HN 0.957 nan 8.230 nan 0.000 0.422 310 N N 0.187 118.655 118.700 -0.386 0.000 2.815 310 N HA 0.341 5.080 4.740 -0.002 0.000 0.315 310 N C 0.573 175.855 175.510 -0.380 0.000 1.320 310 N CA -0.821 51.825 53.050 -0.674 0.000 0.846 310 N CB 0.289 37.830 38.487 -1.577 0.000 1.344 310 N HN 0.291 nan 8.380 nan 0.000 0.593 311 T N -0.071 114.279 114.554 -0.341 0.000 2.684 311 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 311 T C 0.994 175.633 174.700 -0.101 0.000 1.036 311 T CA 1.910 63.984 62.100 -0.044 0.000 1.148 311 T CB -0.325 68.604 68.868 0.102 0.000 0.863 311 T HN 0.554 nan 8.240 nan 0.000 0.436 312 E N 0.539 120.637 120.200 -0.170 0.000 2.072 312 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 312 E C 2.357 178.891 176.600 -0.111 0.000 0.985 312 E CA 0.515 56.850 56.400 -0.108 0.000 0.801 312 E CB -0.554 29.086 29.700 -0.099 0.000 0.750 312 E HN 0.273 nan 8.360 nan 0.000 0.452 313 V N 0.690 120.496 119.914 -0.179 0.000 2.358 313 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 313 V C 2.144 178.142 176.094 -0.161 0.000 1.047 313 V CA 1.404 63.608 62.300 -0.160 0.000 1.035 313 V CB -0.428 31.273 31.823 -0.203 0.000 0.658 313 V HN 0.216 nan 8.190 nan 0.000 0.452 314 I N -0.161 120.269 120.570 -0.233 0.000 2.163 314 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 314 I C 2.553 178.636 176.117 -0.056 0.000 1.085 314 I CA 1.863 62.988 61.300 -0.291 0.000 1.347 314 I CB -0.345 37.422 38.000 -0.388 0.000 1.044 314 I HN 0.222 nan 8.210 nan 0.000 0.408 315 K N 0.295 120.680 120.400 -0.025 0.000 2.097 315 K HA -0.189 4.129 4.320 -0.002 0.000 0.206 315 K C 2.003 178.630 176.600 0.046 0.000 1.049 315 K CA 1.397 57.702 56.287 0.030 0.000 0.933 315 K CB -0.121 32.397 32.500 0.031 0.000 0.717 315 K HN 0.387 nan 8.250 nan 0.000 0.442 316 E N 0.572 120.790 120.200 0.031 0.000 2.072 316 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 316 E C 2.058 178.601 176.600 -0.095 0.000 0.985 316 E CA 1.023 57.452 56.400 0.049 0.000 0.801 316 E CB -0.116 29.609 29.700 0.042 0.000 0.750 316 E HN 0.294 nan 8.360 nan 0.000 0.452 317 I N 0.827 121.349 120.570 -0.079 0.000 2.179 317 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 317 I C 2.438 178.490 176.117 -0.108 0.000 1.088 317 I CA 0.771 62.014 61.300 -0.095 0.000 1.357 317 I CB -0.236 37.812 38.000 0.081 0.000 1.051 317 I HN -0.028 nan 8.210 nan 0.000 0.409 318 V N 0.986 120.899 119.914 -0.000 0.000 2.255 318 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 318 V C 2.213 178.291 176.094 -0.026 0.000 1.051 318 V CA 2.104 64.394 62.300 -0.017 0.000 1.018 318 V CB -0.844 31.021 31.823 0.070 0.000 0.641 318 V HN 0.475 nan 8.190 nan 0.000 0.445 319 N N -0.030 118.686 118.700 0.026 0.000 2.069 319 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 319 N C 1.939 177.495 175.510 0.077 0.000 1.031 319 N CA 1.718 54.816 53.050 0.081 0.000 0.852 319 N CB -0.181 38.411 38.487 0.176 0.000 1.018 319 N HN 0.500 nan 8.380 nan 0.000 0.423 320 A N 1.773 124.583 122.820 -0.017 0.000 1.883 320 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 320 A C 2.364 179.909 177.584 -0.065 0.000 1.186 320 A CA 1.041 53.034 52.037 -0.073 0.000 0.624 320 A CB -0.870 17.931 19.000 -0.331 0.000 0.822 320 A HN 0.208 nan 8.150 nan 0.000 0.444 321 L N -0.446 120.678 121.223 -0.166 0.000 2.013 321 L HA -0.288 4.051 4.340 -0.002 0.000 0.212 321 L C 2.420 179.351 176.870 0.102 0.000 1.073 321 L CA 1.991 56.722 54.840 -0.182 0.000 0.753 321 L CB -0.822 40.953 42.059 -0.473 0.000 0.890 321 L HN 0.533 nan 8.230 nan 0.000 0.432 322 N N -0.881 117.851 118.700 0.053 0.000 2.104 322 N HA -0.184 4.555 4.740 -0.002 0.000 0.190 322 N C 1.905 177.464 175.510 0.081 0.000 1.024 322 N CA 1.457 54.554 53.050 0.078 0.000 0.853 322 N CB -0.064 38.451 38.487 0.047 0.000 1.008 322 N HN 0.199 nan 8.380 nan 0.000 0.424 323 S N 0.336 116.085 115.700 0.081 0.000 2.383 323 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 323 S C 2.076 176.727 174.600 0.085 0.000 1.026 323 S CA 0.860 59.107 58.200 0.078 0.000 0.981 323 S CB -0.140 63.117 63.200 0.094 0.000 0.818 323 S HN 0.450 nan 8.310 nan 0.000 0.472 324 A N 1.382 124.275 122.820 0.121 0.000 1.969 324 A HA 0.213 4.532 4.320 -0.002 0.000 0.218 324 A C 2.283 179.967 177.584 0.167 0.000 1.169 324 A CA 1.446 53.579 52.037 0.160 0.000 0.635 324 A CB -0.833 18.287 19.000 0.199 0.000 0.810 324 A HN 0.487 nan 8.150 nan 0.000 0.445 325 A N -0.062 122.852 122.820 0.157 0.000 1.902 325 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 325 A C 2.442 179.986 177.584 -0.067 0.000 1.181 325 A CA 1.978 53.962 52.037 -0.088 0.000 0.623 325 A CB -0.848 18.077 19.000 -0.124 0.000 0.818 325 A HN 0.997 nan 8.150 nan 0.000 0.443 326 A N 0.234 123.049 122.820 -0.008 0.000 1.970 326 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 326 A C 1.163 178.746 177.584 -0.002 0.000 1.170 326 A CA 1.240 53.271 52.037 -0.010 0.000 0.645 326 A CB -0.464 18.539 19.000 0.004 0.000 0.816 326 A HN 0.685 nan 8.150 nan 0.000 0.447 327 D N -0.339 120.070 120.400 0.014 0.000 2.478 327 D HA 0.241 4.880 4.640 -0.002 0.000 0.274 327 D C -0.091 176.217 176.300 0.013 0.000 1.234 327 D CA 0.078 54.087 54.000 0.015 0.000 1.069 327 D CB 0.016 40.830 40.800 0.023 0.000 1.113 327 D HN 0.187 nan 8.370 nan 0.000 0.571 328 D N -1.911 118.497 120.400 0.014 0.000 2.342 328 D HA 0.058 4.697 4.640 -0.002 0.000 0.221 328 D C -0.330 175.988 176.300 0.030 0.000 1.101 328 D CA -0.494 53.516 54.000 0.015 0.000 0.837 328 D CB -0.562 40.244 40.800 0.010 0.000 0.938 328 D HN 0.186 nan 8.370 nan 0.000 0.508 329 S N 0.576 116.302 115.700 0.043 0.000 2.573 329 S HA -0.043 4.426 4.470 -0.002 0.000 0.297 329 S C 1.047 175.700 174.600 0.088 0.000 1.280 329 S CA -0.169 58.078 58.200 0.079 0.000 1.061 329 S CB 1.127 64.392 63.200 0.109 0.000 0.812 329 S HN 0.271 nan 8.310 nan 0.000 0.500 330 K N 0.657 121.126 120.400 0.117 0.000 2.305 330 K HA 0.163 4.481 4.320 -0.002 0.000 0.199 330 K C 0.206 176.881 176.600 0.125 0.000 1.047 330 K CA 0.567 56.918 56.287 0.107 0.000 0.976 330 K CB -0.405 32.165 32.500 0.117 0.000 0.765 330 K HN 0.641 nan 8.250 nan 0.000 0.474 331 L N -4.782 116.544 121.223 0.171 0.000 2.869 331 L HA 0.466 4.805 4.340 -0.002 0.000 0.265 331 L C -1.143 175.857 176.870 0.216 0.000 1.011 331 L CA -1.241 53.707 54.840 0.179 0.000 0.913 331 L CB 1.311 43.437 42.059 0.113 0.000 1.490 331 L HN -0.401 nan 8.230 nan 0.000 0.410 332 V N 1.718 121.740 119.914 0.180 0.000 2.459 332 V HA 0.583 4.702 4.120 -0.002 0.000 0.295 332 V C -0.625 175.519 176.094 0.084 0.000 1.029 332 V CA -0.453 61.929 62.300 0.137 0.000 0.874 332 V CB 1.692 33.520 31.823 0.008 0.000 0.985 332 V HN 0.741 nan 8.190 nan 0.000 0.438 333 L N 5.973 127.276 121.223 0.133 0.000 2.257 333 L HA 0.551 4.890 4.340 -0.002 0.000 0.290 333 L C -0.971 176.017 176.870 0.197 0.000 1.044 333 L CA 0.066 54.950 54.840 0.073 0.000 0.810 333 L CB 0.733 42.812 42.059 0.033 0.000 1.193 333 L HN 0.543 nan 8.230 nan 0.000 0.425 334 F N 5.915 125.871 119.950 0.010 0.000 2.361 334 F HA 0.714 5.236 4.527 -0.009 0.000 0.364 334 F C -0.059 175.851 175.800 0.183 0.000 1.117 334 F CA -0.346 57.706 58.000 0.086 0.000 1.071 334 F CB 0.889 39.957 39.000 0.113 0.000 1.188 334 F HN 0.676 nan 8.300 nan 0.000 0.464 335 S N 4.517 120.239 115.700 0.036 0.000 2.851 335 S HA 1.013 5.482 4.470 -0.002 0.000 0.313 335 S C -1.118 173.449 174.600 -0.057 0.000 1.163 335 S CA -0.399 57.813 58.200 0.021 0.000 0.850 335 S CB 1.500 64.749 63.200 0.082 0.000 1.245 335 S HN 1.201 nan 8.310 nan 0.000 0.558 336 A N -0.357 122.479 122.820 0.027 0.000 2.587 336 A HA 0.961 5.279 4.320 -0.002 0.000 0.293 336 A C -0.695 176.884 177.584 -0.008 0.000 1.087 336 A CA -0.524 51.463 52.037 -0.082 0.000 0.692 336 A CB 1.125 19.957 19.000 -0.279 0.000 1.291 336 A HN 1.933 nan 8.150 nan 0.000 0.407 337 A N -0.157 122.638 122.820 -0.042 0.000 2.380 337 A HA 1.013 5.331 4.320 -0.002 0.000 0.315 337 A C 0.456 178.018 177.584 -0.037 0.000 1.101 337 A CA 0.197 52.224 52.037 -0.016 0.000 0.771 337 A CB 1.092 20.088 19.000 -0.007 0.000 1.287 337 A HN 2.924 nan 8.150 nan 0.000 0.436 338 G N -0.159 108.627 108.800 -0.023 0.000 2.549 338 G HA2 0.190 4.149 3.960 -0.002 0.000 0.404 338 G HA3 0.190 4.149 3.960 -0.002 0.000 0.404 338 G C 0.674 175.551 174.900 -0.038 0.000 1.292 338 G CA 0.521 45.601 45.100 -0.033 0.000 0.935 338 G HN 2.090 nan 8.290 nan 0.000 0.512 339 S N -1.547 114.126 115.700 -0.045 0.000 2.558 339 S HA 0.457 4.926 4.470 -0.002 0.000 0.217 339 S C 1.022 175.570 174.600 -0.087 0.000 0.975 339 S CA 1.419 59.588 58.200 -0.052 0.000 0.912 339 S CB 0.086 63.266 63.200 -0.033 0.000 0.776 339 S HN 2.264 nan 8.310 nan 0.000 0.526 340 V N -1.199 118.656 119.914 -0.098 0.000 2.735 340 V HA 0.668 4.786 4.120 -0.002 0.000 0.310 340 V C 0.603 176.635 176.094 -0.103 0.000 1.061 340 V CA -1.115 61.103 62.300 -0.137 0.000 0.913 340 V CB 1.258 32.982 31.823 -0.165 0.000 1.005 340 V HN 0.133 nan 8.190 nan 0.000 0.428 341 F N 3.903 123.706 119.950 -0.245 0.000 2.051 341 F HA 0.214 4.746 4.527 0.008 0.000 0.296 341 F C 0.865 176.560 175.800 -0.176 0.000 1.122 341 F CA 1.684 59.554 58.000 -0.217 0.000 1.201 341 F CB 0.156 39.007 39.000 -0.248 0.000 0.978 341 F HN 0.871 nan 8.300 nan 0.000 0.472 342 C N 0.935 120.086 119.300 -0.247 0.000 3.050 342 C HA 0.303 4.761 4.460 -0.002 0.000 0.416 342 C C 0.818 175.749 174.990 -0.098 0.000 0.994 342 C CA -1.096 57.761 59.018 -0.269 0.000 1.222 342 C CB -0.329 27.183 27.740 -0.380 0.000 1.612 342 C HN 0.685 nan 8.230 nan 0.000 0.550 343 C N 4.163 123.405 119.300 -0.098 0.000 2.559 343 C HA 0.657 5.116 4.460 -0.002 0.000 0.300 343 C C 1.470 176.464 174.990 0.007 0.000 1.288 343 C CA 0.525 59.522 59.018 -0.036 0.000 1.699 343 C CB -1.987 25.736 27.740 -0.029 0.000 1.819 343 C HN 2.363 nan 8.230 nan 0.000 0.600 344 G N 1.331 110.124 108.800 -0.012 0.000 2.584 344 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.229 344 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.229 344 G C -0.521 174.278 174.900 -0.169 0.000 1.320 344 G CA -0.272 44.824 45.100 -0.007 0.000 0.891 344 G HN 0.705 nan 8.290 nan 0.000 0.573 345 L N 0.915 121.949 121.223 -0.316 0.000 2.525 345 L HA 0.188 4.527 4.340 -0.002 0.000 0.278 345 L C 0.587 177.038 176.870 -0.699 0.000 1.218 345 L CA 0.057 54.567 54.840 -0.549 0.000 0.878 345 L CB 0.368 41.876 42.059 -0.919 0.000 1.127 345 L HN 0.612 nan 8.230 nan 0.000 0.492 346 D N 2.602 122.810 120.400 -0.321 0.000 2.435 346 D HA 0.059 4.697 4.640 -0.002 0.000 0.230 346 D C 0.680 176.930 176.300 -0.084 0.000 1.215 346 D CA -0.050 53.817 54.000 -0.222 0.000 0.947 346 D CB 0.414 41.098 40.800 -0.193 0.000 1.048 346 D HN 0.227 nan 8.370 nan 0.000 0.512 347 F N 1.628 121.592 119.950 0.024 0.000 2.325 347 F HA 0.101 4.630 4.527 0.004 0.000 0.299 347 F C 2.514 178.302 175.800 -0.021 0.000 1.090 347 F CA 0.725 58.715 58.000 -0.017 0.000 1.392 347 F CB -0.469 38.429 39.000 -0.171 0.000 1.053 347 F HN 0.477 nan 8.300 nan 0.000 0.521 348 G N -1.165 107.703 108.800 0.112 0.000 2.402 348 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.216 348 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.216 348 G C 1.620 176.485 174.900 -0.057 0.000 1.162 348 G CA 0.753 45.867 45.100 0.024 0.000 0.777 348 G HN 0.419 nan 8.290 nan 0.000 0.539 349 Y N 0.519 120.686 120.300 -0.221 0.000 2.163 349 Y HA 0.023 4.575 4.550 0.002 0.000 0.288 349 Y C 2.318 177.877 175.900 -0.568 0.000 1.136 349 Y CA 1.476 59.323 58.100 -0.422 0.000 1.147 349 Y CB -0.206 37.954 38.460 -0.499 0.000 0.987 349 Y HN 0.171 nan 8.280 nan 0.000 0.509 350 F N -1.607 118.271 119.950 -0.120 0.000 2.234 350 F HA -0.121 4.410 4.527 0.005 0.000 0.296 350 F C 2.515 178.167 175.800 -0.247 0.000 1.089 350 F CA 1.250 59.140 58.000 -0.184 0.000 1.343 350 F CB -0.729 38.200 39.000 -0.119 0.000 1.040 350 F HN -0.062 nan 8.300 nan 0.000 0.498 351 V N 0.835 120.739 119.914 -0.016 0.000 2.867 351 V HA -0.257 3.862 4.120 -0.002 0.000 0.260 351 V C 2.354 178.381 176.094 -0.112 0.000 1.099 351 V CA 2.246 64.514 62.300 -0.052 0.000 1.122 351 V CB -0.749 31.058 31.823 -0.027 0.000 0.708 351 V HN 0.347 nan 8.190 nan 0.000 0.490 352 K N -0.863 119.390 120.400 -0.246 0.000 2.031 352 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 352 K C 1.767 178.246 176.600 -0.202 0.000 1.049 352 K CA 1.726 57.851 56.287 -0.270 0.000 0.939 352 K CB -1.219 31.040 32.500 -0.400 0.000 0.717 352 K HN 0.828 nan 8.250 nan 0.000 0.438 353 H N -0.065 118.905 119.070 -0.166 0.000 2.321 353 H HA -0.011 4.541 4.556 -0.007 0.000 0.300 353 H C 2.210 177.511 175.328 -0.046 0.000 1.087 353 H CA 0.915 56.891 56.048 -0.120 0.000 1.319 353 H CB 0.034 29.708 29.762 -0.145 0.000 1.379 353 H HN 0.160 nan 8.280 nan 0.000 0.501 354 L N 0.932 122.203 121.223 0.081 0.000 2.043 354 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 354 L C 2.962 179.854 176.870 0.037 0.000 1.075 354 L CA 2.150 57.026 54.840 0.059 0.000 0.752 354 L CB -1.117 40.961 42.059 0.032 0.000 0.891 354 L HN 0.351 nan 8.230 nan 0.000 0.432 355 R N -0.182 120.324 120.500 0.009 0.000 2.200 355 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 355 R C 1.912 178.218 176.300 0.011 0.000 1.127 355 R CA 1.806 57.908 56.100 0.003 0.000 0.989 355 R CB -2.373 27.916 30.300 -0.018 0.000 0.869 355 R HN 0.707 nan 8.270 nan 0.000 0.459 356 N N -0.739 117.972 118.700 0.019 0.000 2.245 356 N HA 0.101 4.840 4.740 -0.002 0.000 0.185 356 N C 1.140 176.663 175.510 0.023 0.000 1.036 356 N CA 1.107 54.168 53.050 0.019 0.000 0.857 356 N CB -0.228 nan 38.487 nan 0.000 1.015 356 N HN 0.997 nan 8.380 nan 0.000 0.436 357 N N -0.746 117.973 118.700 0.033 0.000 2.607 357 N HA 0.570 5.309 4.740 -0.002 0.000 0.271 357 N C 0.969 176.508 175.510 0.048 0.000 1.142 357 N CA 0.568 53.638 53.050 0.033 0.000 0.810 357 N CB 0.318 38.820 38.487 0.025 0.000 1.306 357 N HN 0.849 nan 8.380 nan 0.000 0.536 358 R N 0.159 120.689 120.500 0.050 0.000 2.081 358 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 358 R C 2.400 178.745 176.300 0.076 0.000 1.131 358 R CA 2.600 58.740 56.100 0.068 0.000 0.960 358 R CB -1.870 28.468 30.300 0.063 0.000 0.856 358 R HN 1.008 nan 8.270 nan 0.000 0.436 359 N N -0.021 118.715 118.700 0.059 0.000 2.039 359 N HA -0.168 4.571 4.740 -0.002 0.000 0.193 359 N C 2.363 177.910 175.510 0.062 0.000 1.044 359 N CA 2.051 55.135 53.050 0.057 0.000 0.847 359 N CB -1.120 37.392 38.487 0.041 0.000 1.030 359 N HN 0.505 nan 8.380 nan 0.000 0.422 360 T N -0.462 114.123 114.554 0.052 0.000 2.777 360 T HA 0.150 4.498 4.350 -0.002 0.000 0.266 360 T C 2.432 177.169 174.700 0.061 0.000 1.040 360 T CA 1.414 63.543 62.100 0.048 0.000 1.141 360 T CB -0.464 68.423 68.868 0.031 0.000 0.868 360 T HN 0.691 nan 8.240 nan 0.000 0.444 361 A N 1.317 124.181 122.820 0.074 0.000 1.968 361 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 361 A C 2.541 180.207 177.584 0.136 0.000 1.169 361 A CA 1.873 53.968 52.037 0.098 0.000 0.638 361 A CB -0.704 18.363 19.000 0.111 0.000 0.812 361 A HN 0.595 nan 8.150 nan 0.000 0.446 362 S N -0.230 115.558 115.700 0.147 0.000 2.368 362 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 362 S C 1.769 176.478 174.600 0.182 0.000 1.029 362 S CA 1.381 59.705 58.200 0.206 0.000 0.988 362 S CB -0.520 62.815 63.200 0.224 0.000 0.838 362 S HN 0.198 nan 8.310 nan 0.000 0.462 363 L N 1.985 123.284 121.223 0.126 0.000 2.042 363 L HA 0.019 4.358 4.340 -0.002 0.000 0.210 363 L C 2.749 179.683 176.870 0.105 0.000 1.076 363 L CA 1.736 56.636 54.840 0.100 0.000 0.749 363 L CB -1.634 40.468 42.059 0.071 0.000 0.893 363 L HN 0.472 nan 8.230 nan 0.000 0.432 364 E N -1.082 119.182 120.200 0.107 0.000 2.031 364 E HA -0.259 4.089 4.350 -0.002 0.000 0.193 364 E C 2.291 178.981 176.600 0.150 0.000 0.994 364 E CA 1.322 57.789 56.400 0.111 0.000 0.800 364 E CB -0.126 29.629 29.700 0.092 0.000 0.752 364 E HN 0.338 nan 8.360 nan 0.000 0.447 365 M N 0.136 119.843 119.600 0.178 0.000 2.080 365 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 365 M C 2.198 178.590 176.300 0.153 0.000 1.068 365 M CA 1.376 56.766 55.300 0.150 0.000 1.109 365 M CB 0.017 32.652 32.600 0.059 0.000 1.342 365 M HN 0.056 nan 8.290 nan 0.000 0.405 366 V N 0.545 120.586 119.914 0.211 0.000 2.358 366 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 366 V C 1.816 177.992 176.094 0.137 0.000 1.047 366 V CA 2.427 64.846 62.300 0.197 0.000 1.035 366 V CB -0.750 31.174 31.823 0.167 0.000 0.658 366 V HN 0.607 nan 8.190 nan 0.000 0.452 367 D N -0.353 120.119 120.400 0.120 0.000 2.123 367 D HA -0.226 4.413 4.640 -0.002 0.000 0.196 367 D C 2.261 178.632 176.300 0.119 0.000 0.992 367 D CA 1.947 56.009 54.000 0.103 0.000 0.833 367 D CB -0.133 40.719 40.800 0.087 0.000 0.954 367 D HN 0.484 nan 8.370 nan 0.000 0.455 368 T N -1.409 113.224 114.554 0.132 0.000 2.857 368 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 368 T C 2.134 176.937 174.700 0.171 0.000 1.048 368 T CA 1.090 63.274 62.100 0.141 0.000 1.139 368 T CB -0.491 68.461 68.868 0.141 0.000 0.874 368 T HN 0.237 nan 8.240 nan 0.000 0.455 369 I N 0.712 121.379 120.570 0.163 0.000 2.202 369 I HA -0.030 4.139 4.170 -0.002 0.000 0.242 369 I C 2.795 179.054 176.117 0.237 0.000 1.091 369 I CA 1.436 62.865 61.300 0.214 0.000 1.368 369 I CB -0.358 37.753 38.000 0.184 0.000 1.058 369 I HN 0.268 nan 8.210 nan 0.000 0.410 370 K N 1.124 121.623 120.400 0.165 0.000 2.074 370 K HA -0.216 4.103 4.320 -0.002 0.000 0.209 370 K C 1.935 178.619 176.600 0.140 0.000 1.048 370 K CA 1.725 58.088 56.287 0.127 0.000 0.926 370 K CB -0.048 32.505 32.500 0.089 0.000 0.713 370 K HN 0.281 nan 8.250 nan 0.000 0.444 371 N N -0.201 118.591 118.700 0.155 0.000 2.270 371 N HA -0.128 4.611 4.740 -0.002 0.000 0.181 371 N C 1.608 177.240 175.510 0.203 0.000 1.016 371 N CA 0.798 53.936 53.050 0.147 0.000 0.870 371 N CB -0.184 38.373 38.487 0.117 0.000 0.979 371 N HN 0.149 nan 8.380 nan 0.000 0.431 372 F N 2.541 122.549 119.950 0.096 0.000 2.046 372 F HA -0.193 4.336 4.527 0.003 0.000 0.297 372 F C 2.273 178.218 175.800 0.240 0.000 1.123 372 F CA 1.087 59.170 58.000 0.138 0.000 1.199 372 F CB -0.739 38.349 39.000 0.146 0.000 0.972 372 F HN -0.259 nan 8.300 nan 0.000 0.474 373 V N 1.040 121.044 119.914 0.151 0.000 2.282 373 V HA -0.384 3.735 4.120 -0.002 0.000 0.249 373 V C 2.488 178.634 176.094 0.088 0.000 1.057 373 V CA 2.322 64.656 62.300 0.057 0.000 1.032 373 V CB -1.054 30.816 31.823 0.079 0.000 0.645 373 V HN 0.538 nan 8.190 nan 0.000 0.447 374 N N -0.133 118.617 118.700 0.083 0.000 2.223 374 N HA -0.186 4.553 4.740 -0.002 0.000 0.185 374 N C 1.752 177.287 175.510 0.042 0.000 1.016 374 N CA 1.952 55.039 53.050 0.063 0.000 0.863 374 N CB -0.009 38.513 38.487 0.059 0.000 0.983 374 N HN 0.545 nan 8.380 nan 0.000 0.429 375 T N 0.267 114.821 114.554 0.000 0.000 2.720 375 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 375 T C 1.524 176.127 174.700 -0.162 0.000 1.037 375 T CA 1.277 63.318 62.100 -0.099 0.000 1.144 375 T CB -0.413 68.331 68.868 -0.208 0.000 0.864 375 T HN 0.226 nan 8.240 nan 0.000 0.444 376 F N 0.731 120.587 119.950 -0.157 0.000 2.206 376 F HA 0.141 4.665 4.527 -0.005 0.000 0.298 376 F C 2.145 177.930 175.800 -0.024 0.000 1.090 376 F CA 0.508 58.421 58.000 -0.144 0.000 1.323 376 F CB -0.580 38.277 39.000 -0.238 0.000 1.028 376 F HN 0.108 nan 8.300 nan 0.000 0.492 377 I N -0.389 120.278 120.570 0.162 0.000 2.226 377 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 377 I C 2.015 178.185 176.117 0.088 0.000 1.100 377 I CA 1.129 62.492 61.300 0.106 0.000 1.374 377 I CB -0.414 37.629 38.000 0.071 0.000 1.057 377 I HN 0.149 nan 8.210 nan 0.000 0.413 378 Q N -0.044 119.803 119.800 0.078 0.000 2.424 378 Q HA 0.083 4.422 4.340 -0.002 0.000 0.204 378 Q C 0.419 176.453 176.000 0.056 0.000 0.933 378 Q CA 0.102 55.936 55.803 0.051 0.000 0.929 378 Q CB -0.128 28.627 28.738 0.029 0.000 1.037 378 Q HN 0.328 nan 8.270 nan 0.000 0.511 379 F N 2.280 122.194 119.950 -0.059 0.000 2.571 379 F HA -0.030 4.497 4.527 0.000 0.000 0.384 379 F C 1.158 176.936 175.800 -0.037 0.000 1.058 379 F CA 0.530 58.484 58.000 -0.077 0.000 1.200 379 F CB 0.654 39.575 39.000 -0.133 0.000 1.077 379 F HN -0.183 nan 8.300 nan 0.000 0.558 380 K N 3.446 123.552 120.400 -0.490 0.000 2.379 380 K HA 0.051 4.370 4.320 -0.002 0.000 0.194 380 K C 0.224 176.683 176.600 -0.235 0.000 1.031 380 K CA 0.396 56.521 56.287 -0.270 0.000 1.037 380 K CB 0.268 32.628 32.500 -0.233 0.000 0.824 380 K HN 0.455 nan 8.250 nan 0.000 0.516 381 K N 1.342 121.489 120.400 -0.422 0.000 2.098 381 K HA 0.215 4.534 4.320 -0.002 0.000 0.261 381 K C -2.688 174.041 176.600 0.216 0.000 0.987 381 K CA -2.390 53.847 56.287 -0.083 0.000 0.916 381 K CB 0.921 33.370 32.500 -0.086 0.000 1.039 381 K HN -0.239 nan 8.250 nan 0.000 0.455 382 P HA 0.079 nan 4.420 nan 0.000 0.268 382 P C -0.791 176.611 177.300 0.170 0.000 1.205 382 P CA 0.189 63.376 63.100 0.145 0.000 0.771 382 P CB 0.415 32.164 31.700 0.082 0.000 0.858 383 I N 2.654 123.293 120.570 0.116 0.000 2.355 383 I HA 0.230 4.399 4.170 -0.002 0.000 0.288 383 I C -0.326 175.775 176.117 -0.027 0.000 0.999 383 I CA -0.961 60.366 61.300 0.046 0.000 1.163 383 I CB 1.678 39.697 38.000 0.030 0.000 1.316 383 I HN -0.043 nan 8.210 nan 0.000 0.454 384 V N 7.314 127.157 119.914 -0.118 0.000 2.383 384 V HA 0.261 4.380 4.120 -0.002 0.000 0.275 384 V C 0.013 175.989 176.094 -0.195 0.000 1.036 384 V CA -0.637 61.466 62.300 -0.329 0.000 0.889 384 V CB 1.870 33.292 31.823 -0.668 0.000 0.985 384 V HN 0.488 nan 8.190 nan 0.000 0.459 385 V N 5.176 124.993 119.914 -0.163 0.000 2.427 385 V HA 0.612 4.731 4.120 -0.002 0.000 0.286 385 V C 0.252 176.262 176.094 -0.141 0.000 1.034 385 V CA 0.151 62.409 62.300 -0.071 0.000 0.893 385 V CB 1.992 33.845 31.823 0.050 0.000 0.982 385 V HN 0.899 nan 8.190 nan 0.000 0.452 386 S N 5.701 121.350 115.700 -0.086 0.000 2.448 386 S HA 0.623 5.092 4.470 -0.002 0.000 0.320 386 S C -0.871 173.729 174.600 0.000 0.000 1.071 386 S CA -0.566 57.663 58.200 0.048 0.000 1.113 386 S CB 0.874 64.093 63.200 0.031 0.000 0.972 386 S HN 0.766 nan 8.310 nan 0.000 0.465 387 V N 6.043 125.945 119.914 -0.020 0.000 2.347 387 V HA 0.455 4.574 4.120 -0.002 0.000 0.280 387 V C 0.410 176.386 176.094 -0.197 0.000 1.021 387 V CA -0.724 61.399 62.300 -0.295 0.000 0.847 387 V CB 1.312 32.868 31.823 -0.446 0.000 0.990 387 V HN 0.872 nan 8.190 nan 0.000 0.444 388 N N 3.244 121.842 118.700 -0.171 0.000 2.291 388 N HA 0.418 5.156 4.740 -0.002 0.000 0.244 388 N C 0.032 175.392 175.510 -0.250 0.000 1.216 388 N CA 0.643 53.473 53.050 -0.366 0.000 0.879 388 N CB 1.126 39.559 38.487 -0.090 0.000 1.167 388 N HN 0.892 nan 8.380 nan 0.000 0.515 389 G N -0.403 108.247 108.800 -0.249 0.000 2.340 389 G HA2 0.279 4.238 3.960 -0.002 0.000 0.299 389 G HA3 0.279 4.238 3.960 -0.002 0.000 0.299 389 G C -3.214 171.410 174.900 -0.460 0.000 1.291 389 G CA -0.758 44.171 45.100 -0.285 0.000 0.841 389 G HN -0.100 nan 8.290 nan 0.000 0.500 390 P HA 0.431 nan 4.420 nan 0.000 0.266 390 P C -0.481 176.443 177.300 -0.627 0.000 1.195 390 P CA 0.286 62.742 63.100 -1.073 0.000 0.768 390 P CB 1.194 31.994 31.700 -1.501 0.000 0.838 391 A N 3.954 126.385 122.820 -0.648 0.000 2.340 391 A HA 0.669 4.988 4.320 -0.002 0.000 0.297 391 A C -0.676 176.846 177.584 -0.103 0.000 1.195 391 A CA -0.525 51.399 52.037 -0.188 0.000 0.769 391 A CB 0.195 19.137 19.000 -0.098 0.000 1.163 391 A HN 0.437 nan 8.150 nan 0.000 0.472 392 I N 2.386 122.960 120.570 0.006 0.000 2.545 392 I HA 0.617 4.785 4.170 -0.002 0.000 0.292 392 I C 1.031 177.272 176.117 0.206 0.000 1.040 392 I CA 0.152 61.510 61.300 0.097 0.000 1.068 392 I CB 2.071 40.133 38.000 0.103 0.000 1.251 392 I HN 1.080 nan 8.210 nan 0.000 0.424 393 G N 4.307 113.236 108.800 0.216 0.000 2.561 393 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.289 393 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.289 393 G C 0.574 175.657 174.900 0.305 0.000 1.169 393 G CA 0.594 45.886 45.100 0.319 0.000 0.980 393 G HN 0.650 nan 8.290 nan 0.000 0.550 394 L N 2.393 123.821 121.223 0.341 0.000 2.261 394 L HA 0.228 4.567 4.340 -0.002 0.000 0.216 394 L C 2.806 179.833 176.870 0.262 0.000 1.114 394 L CA 3.101 58.117 54.840 0.293 0.000 0.777 394 L CB -0.826 41.388 42.059 0.258 0.000 0.910 394 L HN 0.987 nan 8.230 nan 0.000 0.440 395 G N -1.622 107.319 108.800 0.234 0.000 2.511 395 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.217 395 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.217 395 G C 1.455 176.555 174.900 0.335 0.000 1.133 395 G CA 0.535 45.795 45.100 0.268 0.000 0.792 395 G HN 0.562 nan 8.290 nan 0.000 0.539 396 A N 0.985 123.980 122.820 0.291 0.000 1.997 396 A HA 0.194 4.513 4.320 -0.002 0.000 0.212 396 A C 2.584 180.373 177.584 0.343 0.000 1.178 396 A CA 1.643 53.887 52.037 0.346 0.000 0.698 396 A CB -0.423 18.806 19.000 0.381 0.000 0.842 396 A HN 0.574 nan 8.150 nan 0.000 0.458 397 S N 0.848 116.711 115.700 0.272 0.000 2.453 397 S HA -0.093 4.375 4.470 -0.002 0.000 0.231 397 S C 1.769 176.427 174.600 0.096 0.000 1.005 397 S CA 1.053 59.355 58.200 0.170 0.000 0.949 397 S CB -0.831 62.448 63.200 0.132 0.000 0.774 397 S HN 0.748 nan 8.310 nan 0.000 0.510 398 I N -1.243 119.360 120.570 0.055 0.000 3.059 398 I HA 0.104 4.273 4.170 -0.002 0.000 0.270 398 I C 2.033 178.068 176.117 -0.137 0.000 1.238 398 I CA 0.399 61.593 61.300 -0.177 0.000 1.478 398 I CB -0.595 37.151 38.000 -0.425 0.000 1.097 398 I HN 0.182 nan 8.210 nan 0.000 0.455 399 L N 1.550 122.802 121.223 0.049 0.000 2.042 399 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 399 L C -0.140 176.754 176.870 0.040 0.000 1.076 399 L CA 1.642 56.516 54.840 0.057 0.000 0.749 399 L CB -2.207 39.900 42.059 0.080 0.000 0.893 399 L HN 0.266 nan 8.230 nan 0.000 0.432 400 P HA -0.116 nan 4.420 nan 0.000 0.228 400 P C 1.625 178.957 177.300 0.054 0.000 1.151 400 P CA 1.108 64.260 63.100 0.087 0.000 0.770 400 P CB 0.069 31.880 31.700 0.185 0.000 0.786 401 L N -2.542 118.690 121.223 0.014 0.000 2.492 401 L HA 0.020 4.359 4.340 -0.002 0.000 0.223 401 L C 1.180 178.099 176.870 0.081 0.000 1.132 401 L CA 0.144 55.000 54.840 0.027 0.000 0.850 401 L CB -0.518 41.519 42.059 -0.038 0.000 0.966 401 L HN 0.018 nan 8.230 nan 0.000 0.454 402 C N -0.422 118.916 119.300 0.063 0.000 2.478 402 C HA 0.143 4.602 4.460 -0.002 0.000 0.379 402 C C 1.690 176.715 174.990 0.059 0.000 1.470 402 C CA -0.690 58.386 59.018 0.097 0.000 2.066 402 C CB 1.162 28.966 27.740 0.107 0.000 2.001 402 C HN 0.385 nan 8.230 nan 0.000 0.550 403 D N -0.561 119.861 120.400 0.037 0.000 2.394 403 D HA 0.224 4.863 4.640 -0.002 0.000 0.226 403 D C -0.246 176.049 176.300 -0.010 0.000 0.990 403 D CA 0.966 54.980 54.000 0.023 0.000 0.902 403 D CB 0.331 41.152 40.800 0.035 0.000 1.038 403 D HN 0.349 nan 8.370 nan 0.000 0.499 404 L N 0.996 122.170 121.223 -0.081 0.000 2.422 404 L HA 0.426 4.765 4.340 -0.002 0.000 0.264 404 L C -1.039 175.713 176.870 -0.196 0.000 0.984 404 L CA -0.813 53.951 54.840 -0.127 0.000 0.819 404 L CB 3.371 45.274 42.059 -0.260 0.000 1.330 404 L HN -0.348 nan 8.230 nan 0.000 0.410 405 V N 0.996 120.885 119.914 -0.042 0.000 2.349 405 V HA 0.367 4.486 4.120 -0.002 0.000 0.284 405 V C -1.190 175.080 176.094 0.294 0.000 1.014 405 V CA -0.449 61.857 62.300 0.010 0.000 0.826 405 V CB 1.365 33.178 31.823 -0.018 0.000 1.009 405 V HN 0.531 nan 8.190 nan 0.000 0.431 406 W N 3.603 124.965 121.300 0.104 0.000 2.314 406 W HA 0.785 5.444 4.660 -0.002 0.000 0.310 406 W C 0.219 176.896 176.519 0.264 0.000 1.075 406 W CA -1.240 56.260 57.345 0.258 0.000 1.253 406 W CB 1.533 31.072 29.460 0.131 0.000 1.238 406 W HN 0.592 nan 8.180 nan 0.000 0.440 407 A N 4.051 127.216 122.820 0.574 0.000 2.342 407 A HA 0.407 4.725 4.320 -0.002 0.000 0.323 407 A C 0.027 177.797 177.584 0.311 0.000 1.125 407 A CA -0.763 51.495 52.037 0.370 0.000 0.785 407 A CB 0.896 20.113 19.000 0.362 0.000 1.221 407 A HN 0.543 nan 8.150 nan 0.000 0.463 408 N N 1.366 119.893 118.700 -0.288 0.000 2.492 408 N HA -0.064 4.675 4.740 -0.002 0.000 0.260 408 N C 1.304 176.763 175.510 -0.084 0.000 1.215 408 N CA 0.667 53.449 53.050 -0.447 0.000 0.923 408 N CB 0.834 38.729 38.487 -0.988 0.000 1.092 408 N HN 0.815 nan 8.380 nan 0.000 0.448 409 E N 2.897 123.108 120.200 0.018 0.000 2.219 409 E HA -0.213 4.135 4.350 -0.002 0.000 0.198 409 E C 0.259 176.885 176.600 0.043 0.000 0.998 409 E CA 1.119 57.553 56.400 0.056 0.000 0.818 409 E CB 0.026 29.760 29.700 0.056 0.000 0.741 409 E HN 0.447 nan 8.360 nan 0.000 0.477 410 K N 0.611 121.005 120.400 -0.010 0.000 2.426 410 K HA 0.253 4.572 4.320 -0.002 0.000 0.193 410 K C 0.716 177.323 176.600 0.012 0.000 1.028 410 K CA 0.541 56.837 56.287 0.015 0.000 1.047 410 K CB 0.347 32.840 32.500 -0.012 0.000 0.821 410 K HN 0.201 nan 8.250 nan 0.000 0.513 411 A N 2.396 125.171 122.820 -0.076 0.000 2.445 411 A HA 0.292 4.611 4.320 -0.002 0.000 0.242 411 A C 0.045 177.555 177.584 -0.123 0.000 1.075 411 A CA -0.322 51.572 52.037 -0.239 0.000 0.777 411 A CB 0.126 18.935 19.000 -0.319 0.000 1.013 411 A HN 0.377 nan 8.150 nan 0.000 0.493 412 W N -0.199 120.830 121.300 -0.451 0.000 3.032 412 W HA 0.764 5.426 4.660 0.002 0.000 0.341 412 W C -2.331 173.769 176.519 -0.699 0.000 1.202 412 W CA -1.457 55.692 57.345 -0.328 0.000 1.132 412 W CB 0.844 30.247 29.460 -0.094 0.000 1.465 412 W HN 0.444 nan 8.180 nan 0.000 0.576 413 F N 1.289 121.451 119.950 0.354 0.000 2.556 413 F HA 0.470 4.996 4.527 -0.001 0.000 0.314 413 F C -0.100 175.872 175.800 0.286 0.000 1.106 413 F CA -0.826 57.289 58.000 0.192 0.000 0.911 413 F CB 2.541 41.588 39.000 0.079 0.000 1.190 413 F HN 0.315 nan 8.300 nan 0.000 0.448 414 Q N 1.168 121.185 119.800 0.363 0.000 2.353 414 Q HA 0.436 4.775 4.340 -0.002 0.000 0.275 414 Q C -1.446 174.627 176.000 0.123 0.000 1.029 414 Q CA -0.694 55.272 55.803 0.271 0.000 0.848 414 Q CB 2.635 31.599 28.738 0.378 0.000 1.390 414 Q HN 0.781 nan 8.270 nan 0.000 0.401 415 T N 0.248 114.790 114.554 -0.021 0.000 3.250 415 T HA 0.438 4.786 4.350 -0.002 0.000 0.391 415 T C -2.480 171.877 174.700 -0.573 0.000 1.502 415 T CA -1.566 60.304 62.100 -0.383 0.000 1.320 415 T CB 0.863 69.431 68.868 -0.499 0.000 1.102 415 T HN 0.361 nan 8.240 nan 0.000 0.610 416 P HA 0.167 nan 4.420 nan 0.000 0.226 416 P C 0.281 177.148 177.300 -0.721 0.000 1.758 416 P CA -0.504 62.229 63.100 -0.611 0.000 0.896 416 P CB -0.408 30.888 31.700 -0.673 0.000 1.784 417 Y N 1.082 121.223 120.300 -0.265 0.000 2.114 417 Y HA -0.231 4.317 4.550 -0.003 0.000 0.282 417 Y C 2.732 178.607 175.900 -0.040 0.000 1.165 417 Y CA 2.204 60.270 58.100 -0.058 0.000 1.148 417 Y CB -2.098 36.380 38.460 0.029 0.000 0.972 417 Y HN 0.212 nan 8.280 nan 0.000 0.504 418 T N -4.205 110.408 114.554 0.099 0.000 2.867 418 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 418 T C 1.838 176.551 174.700 0.021 0.000 1.057 418 T CA 1.722 63.856 62.100 0.058 0.000 1.136 418 T CB -0.852 68.040 68.868 0.040 0.000 0.874 418 T HN 0.276 nan 8.240 nan 0.000 0.466 419 T N 1.568 116.087 114.554 -0.059 0.000 2.770 419 T HA 0.092 4.441 4.350 -0.002 0.000 0.263 419 T C 1.378 176.130 174.700 0.085 0.000 1.039 419 T CA 0.884 62.960 62.100 -0.040 0.000 1.142 419 T CB -0.449 68.347 68.868 -0.120 0.000 0.868 419 T HN 0.314 nan 8.240 nan 0.000 0.435 420 F N 1.279 121.253 119.950 0.039 0.000 2.216 420 F HA 0.178 4.705 4.527 0.001 0.000 0.300 420 F C 2.198 177.972 175.800 -0.043 0.000 1.085 420 F CA 0.505 58.475 58.000 -0.050 0.000 1.326 420 F CB -1.203 37.761 39.000 -0.059 0.000 1.027 420 F HN 0.373 nan 8.300 nan 0.000 0.497 421 G N 0.579 109.502 108.800 0.205 0.000 2.165 421 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.226 421 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.226 421 G C -0.035 174.949 174.900 0.140 0.000 1.035 421 G CA 0.200 45.380 45.100 0.133 0.000 0.744 421 G HN 0.574 nan 8.290 nan 0.000 0.501 422 Q N -0.707 119.203 119.800 0.182 0.000 2.496 422 Q HA 0.824 5.163 4.340 -0.002 0.000 0.286 422 Q C 0.345 176.325 176.000 -0.033 0.000 1.103 422 Q CA -0.357 55.490 55.803 0.072 0.000 0.813 422 Q CB 1.463 30.318 28.738 0.195 0.000 1.444 422 Q HN 0.739 nan 8.270 nan 0.000 0.443 423 S N -0.430 115.148 115.700 -0.203 0.000 2.681 423 S HA 0.602 5.071 4.470 -0.002 0.000 0.270 423 S C -2.420 171.823 174.600 -0.595 0.000 1.209 423 S CA -1.202 56.829 58.200 -0.283 0.000 0.988 423 S CB 0.352 63.407 63.200 -0.241 0.000 1.006 423 S HN 0.526 nan 8.310 nan 0.000 0.558 424 P HA 0.258 nan 4.420 nan 0.000 0.268 424 P C -0.886 176.040 177.300 -0.623 0.000 1.208 424 P CA 0.030 62.500 63.100 -1.050 0.000 0.777 424 P CB 0.231 31.646 31.700 -0.475 0.000 0.875 425 D N -0.785 119.339 120.400 -0.461 0.000 2.585 425 D HA 0.498 5.136 4.640 -0.002 0.000 0.254 425 D C 0.625 176.912 176.300 -0.020 0.000 1.067 425 D CA -0.839 53.093 54.000 -0.114 0.000 1.090 425 D CB -0.001 40.839 40.800 0.068 0.000 1.408 425 D HN 0.542 nan 8.370 nan 0.000 0.554 426 G N -1.218 107.597 108.800 0.025 0.000 2.187 426 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.261 426 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.261 426 G C 0.917 175.795 174.900 -0.037 0.000 1.000 426 G CA 0.268 45.374 45.100 0.009 0.000 0.718 426 G HN 1.441 nan 8.290 nan 0.000 0.519 427 C N -1.475 117.793 119.300 -0.054 0.000 4.497 427 C HA -0.277 4.182 4.460 -0.002 0.000 0.268 427 C C 2.741 177.677 174.990 -0.090 0.000 1.343 427 C CA 1.628 60.613 59.018 -0.055 0.000 1.742 427 C CB -2.620 25.110 27.740 -0.016 0.000 1.450 427 C HN 2.036 nan 8.230 nan 0.000 0.733 428 S N 1.451 117.035 115.700 -0.193 0.000 2.442 428 S HA -0.154 4.315 4.470 -0.002 0.000 0.236 428 S C 1.712 176.164 174.600 -0.246 0.000 1.007 428 S CA 1.732 59.678 58.200 -0.424 0.000 0.965 428 S CB -0.468 62.206 63.200 -0.878 0.000 0.773 428 S HN 1.462 nan 8.310 nan 0.000 0.504 429 S N 2.471 118.082 115.700 -0.149 0.000 2.442 429 S HA -0.068 4.401 4.470 -0.002 0.000 0.236 429 S C 1.828 176.420 174.600 -0.013 0.000 1.007 429 S CA 0.963 59.117 58.200 -0.075 0.000 0.965 429 S CB -0.894 62.253 63.200 -0.088 0.000 0.773 429 S HN 0.936 nan 8.310 nan 0.000 0.504 430 I N -0.884 119.684 120.570 -0.003 0.000 4.124 430 I HA 0.184 4.353 4.170 -0.002 0.000 0.311 430 I C 2.173 178.337 176.117 0.079 0.000 1.259 430 I CA 0.590 61.910 61.300 0.034 0.000 1.315 430 I CB -0.532 37.480 38.000 0.020 0.000 1.223 430 I HN 0.272 nan 8.210 nan 0.000 0.441 431 T N -0.804 113.808 114.554 0.097 0.000 2.904 431 T HA 0.033 4.382 4.350 -0.002 0.000 0.267 431 T C 1.623 176.512 174.700 0.315 0.000 1.059 431 T CA 0.979 63.182 62.100 0.172 0.000 1.137 431 T CB -0.588 68.384 68.868 0.173 0.000 0.879 431 T HN 0.256 nan 8.240 nan 0.000 0.467 432 F N 2.539 122.509 119.950 0.033 0.000 2.098 432 F HA 0.259 4.785 4.527 -0.003 0.000 0.294 432 F C -0.550 175.264 175.800 0.024 0.000 1.107 432 F CA -0.294 57.726 58.000 0.033 0.000 1.234 432 F CB -1.835 37.199 39.000 0.057 0.000 1.002 432 F HN 0.177 nan 8.300 nan 0.000 0.472 433 P HA -0.178 nan 4.420 nan 0.000 0.215 433 P C 1.453 178.802 177.300 0.082 0.000 1.153 433 P CA 1.978 65.149 63.100 0.120 0.000 0.853 433 P CB -0.065 31.689 31.700 0.090 0.000 0.788 434 K N -0.378 120.074 120.400 0.086 0.000 2.032 434 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 434 K C 2.161 178.784 176.600 0.039 0.000 1.048 434 K CA 2.091 58.412 56.287 0.057 0.000 0.927 434 K CB -0.541 31.994 32.500 0.058 0.000 0.712 434 K HN 0.266 nan 8.250 nan 0.000 0.441 435 M N -1.634 117.989 119.600 0.038 0.000 2.388 435 M HA 0.066 4.544 4.480 -0.002 0.000 0.265 435 M C 1.637 177.922 176.300 -0.026 0.000 1.088 435 M CA 1.565 56.863 55.300 -0.003 0.000 1.134 435 M CB 0.078 32.661 32.600 -0.027 0.000 1.384 435 M HN -0.022 nan 8.290 nan 0.000 0.447 436 M N 0.530 120.118 119.600 -0.020 0.000 2.338 436 M HA 0.409 4.888 4.480 -0.002 0.000 0.276 436 M C 0.464 176.760 176.300 -0.007 0.000 1.057 436 M CA 0.422 55.702 55.300 -0.035 0.000 1.079 436 M CB 1.318 33.881 32.600 -0.061 0.000 1.547 436 M HN 0.528 nan 8.290 nan 0.000 0.549 437 G N 1.744 110.552 108.800 0.014 0.000 2.705 437 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 437 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 437 G C 0.036 174.957 174.900 0.035 0.000 1.285 437 G CA -0.161 44.951 45.100 0.020 0.000 0.800 437 G HN 0.296 nan 8.290 nan 0.000 0.611 438 K N 0.726 121.148 120.400 0.037 0.000 2.057 438 K HA 0.048 4.367 4.320 -0.002 0.000 0.206 438 K C 2.831 179.460 176.600 0.048 0.000 1.050 438 K CA 2.122 58.438 56.287 0.048 0.000 0.935 438 K CB -0.347 32.175 32.500 0.037 0.000 0.715 438 K HN 1.015 nan 8.250 nan 0.000 0.439 439 A N 0.693 123.533 122.820 0.033 0.000 1.898 439 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 439 A C 2.223 179.826 177.584 0.033 0.000 1.181 439 A CA 1.928 53.983 52.037 0.030 0.000 0.620 439 A CB -0.582 18.430 19.000 0.018 0.000 0.819 439 A HN 0.358 nan 8.150 nan 0.000 0.442 440 S N -0.148 115.566 115.700 0.024 0.000 2.382 440 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 440 S C 2.299 176.919 174.600 0.033 0.000 1.027 440 S CA 1.082 59.290 58.200 0.013 0.000 0.991 440 S CB -0.457 62.736 63.200 -0.011 0.000 0.823 440 S HN 0.790 nan 8.310 nan 0.000 0.469 441 A N 2.192 125.051 122.820 0.065 0.000 1.908 441 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 441 A C 1.835 179.527 177.584 0.180 0.000 1.181 441 A CA 1.923 54.053 52.037 0.156 0.000 0.627 441 A CB -0.876 18.239 19.000 0.191 0.000 0.818 441 A HN 0.639 nan 8.150 nan 0.000 0.445 442 N N -0.669 118.100 118.700 0.115 0.000 2.396 442 N HA -0.090 4.649 4.740 -0.002 0.000 0.180 442 N C 1.471 177.032 175.510 0.085 0.000 1.028 442 N CA 0.715 53.825 53.050 0.100 0.000 0.893 442 N CB -0.029 38.498 38.487 0.066 0.000 0.967 442 N HN 0.456 nan 8.380 nan 0.000 0.440 443 E N 0.793 121.034 120.200 0.067 0.000 2.110 443 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 443 E C 1.770 178.409 176.600 0.064 0.000 0.988 443 E CA 0.992 57.421 56.400 0.048 0.000 0.804 443 E CB -0.076 29.640 29.700 0.027 0.000 0.745 443 E HN 0.540 nan 8.360 nan 0.000 0.458 444 M N 0.000 119.663 119.600 0.104 0.000 2.193 444 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 444 M C 2.405 178.803 176.300 0.163 0.000 1.071 444 M CA 1.005 56.394 55.300 0.147 0.000 1.140 444 M CB -0.130 32.606 32.600 0.227 0.000 1.369 444 M HN 0.045 nan 8.290 nan 0.000 0.423 445 L N -0.436 120.917 121.223 0.217 0.000 2.095 445 L HA -0.127 4.212 4.340 -0.002 0.000 0.204 445 L C 2.224 179.200 176.870 0.176 0.000 1.080 445 L CA 0.600 55.586 54.840 0.244 0.000 0.759 445 L CB -0.314 41.885 42.059 0.233 0.000 0.914 445 L HN 0.272 nan 8.230 nan 0.000 0.439 446 I N -0.326 120.310 120.570 0.110 0.000 2.685 446 I HA 0.030 4.199 4.170 -0.002 0.000 0.251 446 I C 2.594 178.737 176.117 0.043 0.000 1.102 446 I CA 1.139 62.482 61.300 0.072 0.000 1.442 446 I CB -1.363 36.668 38.000 0.053 0.000 1.194 446 I HN 0.051 nan 8.210 nan 0.000 0.448 447 A N 0.296 123.138 122.820 0.036 0.000 2.067 447 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 447 A C 1.887 179.469 177.584 -0.002 0.000 1.156 447 A CA 1.117 53.163 52.037 0.015 0.000 0.683 447 A CB -0.739 18.269 19.000 0.014 0.000 0.808 447 A HN 0.619 nan 8.150 nan 0.000 0.455 448 G N -0.707 108.091 108.800 -0.004 0.000 2.147 448 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 448 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 448 G C 0.245 175.128 174.900 -0.029 0.000 1.005 448 G CA 0.302 45.376 45.100 -0.044 0.000 0.713 448 G HN 0.655 nan 8.290 nan 0.000 0.515 449 R N 0.001 120.500 120.500 -0.003 0.000 2.641 449 R HA 0.417 4.756 4.340 -0.002 0.000 0.269 449 R C 0.435 176.748 176.300 0.021 0.000 1.074 449 R CA 0.071 56.167 56.100 -0.006 0.000 1.133 449 R CB 0.591 30.891 30.300 0.000 0.000 1.029 449 R HN 0.254 nan 8.270 nan 0.000 0.488 450 K N 1.855 122.250 120.400 -0.008 0.000 2.156 450 K HA 0.320 4.639 4.320 -0.002 0.000 0.271 450 K C -0.846 175.796 176.600 0.070 0.000 0.995 450 K CA -0.779 55.528 56.287 0.034 0.000 0.890 450 K CB 0.997 33.389 32.500 -0.180 0.000 1.073 450 K HN 0.025 nan 8.250 nan 0.000 0.454 451 L N 2.472 123.814 121.223 0.198 0.000 2.333 451 L HA 0.225 4.564 4.340 -0.002 0.000 0.280 451 L C 0.500 177.563 176.870 0.322 0.000 1.004 451 L CA -0.260 54.693 54.840 0.189 0.000 0.820 451 L CB 1.494 43.633 42.059 0.133 0.000 1.247 451 L HN 0.783 nan 8.230 nan 0.000 0.416 452 T N -0.036 114.645 114.554 0.211 0.000 2.748 452 T HA 0.314 4.663 4.350 -0.002 0.000 0.304 452 T C 1.438 176.329 174.700 0.317 0.000 1.041 452 T CA 0.069 62.319 62.100 0.250 0.000 1.033 452 T CB 0.658 69.603 68.868 0.129 0.000 0.995 452 T HN 0.635 nan 8.240 nan 0.000 0.536 453 A N 1.351 124.375 122.820 0.339 0.000 1.940 453 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 453 A C 2.511 180.168 177.584 0.121 0.000 1.176 453 A CA 1.991 54.224 52.037 0.327 0.000 0.631 453 A CB -0.911 18.262 19.000 0.288 0.000 0.814 453 A HN 1.002 nan 8.150 nan 0.000 0.446 454 R N 0.502 121.058 120.500 0.092 0.000 2.073 454 R HA -0.146 4.193 4.340 -0.002 0.000 0.229 454 R C 1.938 178.244 176.300 0.010 0.000 1.120 454 R CA 1.718 57.842 56.100 0.039 0.000 0.967 454 R CB -0.639 29.680 30.300 0.031 0.000 0.862 454 R HN 0.714 nan 8.270 nan 0.000 0.436 455 E N 0.879 121.092 120.200 0.021 0.000 2.152 455 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 455 E C 1.918 178.490 176.600 -0.047 0.000 0.983 455 E CA 0.928 57.325 56.400 -0.005 0.000 0.818 455 E CB -0.129 29.575 29.700 0.007 0.000 0.758 455 E HN 0.440 nan 8.360 nan 0.000 0.467 456 A N 1.234 124.013 122.820 -0.068 0.000 1.972 456 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 456 A C 2.378 179.833 177.584 -0.216 0.000 1.169 456 A CA 1.225 53.129 52.037 -0.222 0.000 0.635 456 A CB -1.044 17.653 19.000 -0.506 0.000 0.810 456 A HN 0.539 nan 8.150 nan 0.000 0.446 457 C N -0.980 118.241 119.300 -0.131 0.000 2.457 457 C HA 0.201 4.659 4.460 -0.002 0.000 0.278 457 C C 3.144 178.090 174.990 -0.073 0.000 1.309 457 C CA 0.922 59.886 59.018 -0.090 0.000 1.735 457 C CB -1.185 26.531 27.740 -0.040 0.000 1.992 457 C HN 0.673 nan 8.230 nan 0.000 0.493 458 A N -0.379 122.404 122.820 -0.062 0.000 2.067 458 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 458 A C 1.954 179.499 177.584 -0.065 0.000 1.158 458 A CA 1.376 53.382 52.037 -0.052 0.000 0.661 458 A CB -0.274 18.703 19.000 -0.038 0.000 0.801 458 A HN 0.559 nan 8.150 nan 0.000 0.452 459 K N -1.431 118.912 120.400 -0.095 0.000 2.374 459 K HA 0.209 4.528 4.320 -0.002 0.000 0.196 459 K C 1.178 177.698 176.600 -0.133 0.000 1.023 459 K CA 0.641 56.859 56.287 -0.115 0.000 1.103 459 K CB 0.031 32.441 32.500 -0.149 0.000 0.848 459 K HN 0.692 nan 8.250 nan 0.000 0.528 460 G N 1.324 110.053 108.800 -0.119 0.000 2.205 460 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.261 460 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.261 460 G C 0.801 175.615 174.900 -0.143 0.000 0.980 460 G CA 0.505 45.542 45.100 -0.105 0.000 0.632 460 G HN 0.331 nan 8.290 nan 0.000 0.533 461 L N 0.418 121.500 121.223 -0.235 0.000 2.109 461 L HA 0.469 4.808 4.340 -0.002 0.000 0.207 461 L C 1.392 178.088 176.870 -0.290 0.000 1.086 461 L CA 1.369 56.028 54.840 -0.301 0.000 0.760 461 L CB 0.107 41.889 42.059 -0.461 0.000 0.910 461 L HN 0.190 nan 8.230 nan 0.000 0.437 462 V N -0.438 119.296 119.914 -0.300 0.000 2.732 462 V HA 0.341 4.460 4.120 -0.002 0.000 0.310 462 V C 0.980 177.045 176.094 -0.049 0.000 1.053 462 V CA 0.353 62.535 62.300 -0.197 0.000 0.957 462 V CB 1.629 33.303 31.823 -0.247 0.000 1.018 462 V HN 0.397 nan 8.190 nan 0.000 0.452 463 S N 1.955 117.701 115.700 0.077 0.000 2.554 463 S HA 0.300 4.768 4.470 -0.002 0.000 0.227 463 S C 0.207 174.904 174.600 0.162 0.000 1.050 463 S CA -0.167 58.102 58.200 0.114 0.000 0.927 463 S CB 0.418 63.702 63.200 0.139 0.000 0.859 463 S HN 0.641 nan 8.310 nan 0.000 0.494 464 Q N 0.799 120.754 119.800 0.258 0.000 2.309 464 Q HA 0.639 4.978 4.340 -0.002 0.000 0.273 464 Q C -1.975 174.131 176.000 0.176 0.000 1.040 464 Q CA -0.450 55.411 55.803 0.097 0.000 0.834 464 Q CB 2.465 31.131 28.738 -0.120 0.000 1.345 464 Q HN 0.209 nan 8.270 nan 0.000 0.414 465 V N 4.440 124.358 119.914 0.006 0.000 2.483 465 V HA 0.620 4.738 4.120 -0.002 0.000 0.295 465 V C -0.758 175.334 176.094 -0.003 0.000 1.035 465 V CA -0.422 61.956 62.300 0.130 0.000 0.896 465 V CB 1.041 32.906 31.823 0.071 0.000 0.986 465 V HN 0.686 nan 8.190 nan 0.000 0.447 466 F N 3.242 123.255 119.950 0.104 0.000 2.532 466 F HA 0.577 5.104 4.527 0.001 0.000 0.321 466 F C 0.216 176.085 175.800 0.115 0.000 1.089 466 F CA -0.989 57.085 58.000 0.124 0.000 0.926 466 F CB 1.637 40.829 39.000 0.319 0.000 1.168 466 F HN 0.212 nan 8.300 nan 0.000 0.459 467 L N 1.861 123.227 121.223 0.239 0.000 2.485 467 L HA 0.019 4.358 4.340 -0.002 0.000 0.275 467 L C 1.546 178.534 176.870 0.196 0.000 1.207 467 L CA 0.070 55.004 54.840 0.157 0.000 0.855 467 L CB 0.490 42.606 42.059 0.095 0.000 1.114 467 L HN 0.816 nan 8.230 nan 0.000 0.485 468 T N 2.366 116.987 114.554 0.112 0.000 2.788 468 T HA -0.116 4.232 4.350 -0.002 0.000 0.268 468 T C 1.715 176.487 174.700 0.119 0.000 1.044 468 T CA 1.719 63.869 62.100 0.083 0.000 1.139 468 T CB -0.163 68.713 68.868 0.015 0.000 0.867 468 T HN 0.890 nan 8.240 nan 0.000 0.454 469 G N 0.619 109.477 108.800 0.096 0.000 2.446 469 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 469 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 469 G C 1.055 176.016 174.900 0.102 0.000 1.168 469 G CA 1.434 46.584 45.100 0.084 0.000 0.771 469 G HN 0.673 nan 8.290 nan 0.000 0.551 470 T N -2.719 111.909 114.554 0.125 0.000 3.254 470 T HA 0.538 4.887 4.350 -0.002 0.000 0.385 470 T C 0.293 175.118 174.700 0.208 0.000 1.528 470 T CA -0.903 61.272 62.100 0.125 0.000 1.212 470 T CB 0.738 69.659 68.868 0.089 0.000 1.145 470 T HN 0.086 nan 8.240 nan 0.000 0.631 471 F N 3.275 123.241 119.950 0.027 0.000 2.390 471 F HA 0.121 4.646 4.527 -0.004 0.000 0.281 471 F C 2.417 178.145 175.800 -0.120 0.000 1.016 471 F CA 1.269 59.246 58.000 -0.037 0.000 1.286 471 F CB -0.279 38.692 39.000 -0.047 0.000 1.134 471 F HN 0.520 nan 8.300 nan 0.000 0.597 472 T N -0.858 113.581 114.554 -0.192 0.000 2.942 472 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 472 T C 1.724 176.304 174.700 -0.200 0.000 1.062 472 T CA 1.008 62.930 62.100 -0.297 0.000 1.139 472 T CB -0.496 68.338 68.868 -0.058 0.000 0.883 472 T HN 0.412 nan 8.240 nan 0.000 0.468 473 Q N 1.334 121.076 119.800 -0.097 0.000 2.123 473 Q HA -0.000 4.338 4.340 -0.002 0.000 0.199 473 Q C 1.976 177.935 176.000 -0.068 0.000 0.966 473 Q CA 1.126 56.897 55.803 -0.053 0.000 0.845 473 Q CB -0.598 28.136 28.738 -0.008 0.000 0.907 473 Q HN 0.417 nan 8.270 nan 0.000 0.439 474 E N 0.939 121.097 120.200 -0.070 0.000 2.051 474 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 474 E C 2.345 178.885 176.600 -0.100 0.000 0.991 474 E CA 1.036 57.428 56.400 -0.013 0.000 0.799 474 E CB -0.195 29.609 29.700 0.173 0.000 0.748 474 E HN 0.212 nan 8.360 nan 0.000 0.449 475 V N 1.149 120.832 119.914 -0.384 0.000 2.287 475 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 475 V C 2.468 178.509 176.094 -0.088 0.000 1.053 475 V CA 1.958 64.034 62.300 -0.374 0.000 1.027 475 V CB -0.438 30.997 31.823 -0.647 0.000 0.646 475 V HN 0.224 nan 8.190 nan 0.000 0.447 476 M N -0.353 119.179 119.600 -0.113 0.000 2.117 476 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 476 M C 1.945 178.229 176.300 -0.026 0.000 1.065 476 M CA 1.651 56.924 55.300 -0.045 0.000 1.114 476 M CB -0.670 31.927 32.600 -0.005 0.000 1.361 476 M HN 0.399 nan 8.290 nan 0.000 0.408 477 I N -0.450 120.104 120.570 -0.026 0.000 2.226 477 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 477 I C 1.680 177.786 176.117 -0.020 0.000 1.100 477 I CA 1.858 63.148 61.300 -0.017 0.000 1.374 477 I CB -0.842 37.148 38.000 -0.016 0.000 1.057 477 I HN 0.443 nan 8.210 nan 0.000 0.413 478 Q N 0.273 120.063 119.800 -0.016 0.000 2.167 478 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 478 Q C 2.216 178.314 176.000 0.163 0.000 0.970 478 Q CA 1.439 57.256 55.803 0.024 0.000 0.855 478 Q CB 0.017 28.647 28.738 -0.180 0.000 0.911 478 Q HN 0.507 nan 8.270 nan 0.000 0.438 479 I N 1.110 121.754 120.570 0.124 0.000 2.233 479 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 479 I C 1.714 177.666 176.117 -0.274 0.000 1.093 479 I CA 1.506 62.735 61.300 -0.119 0.000 1.380 479 I CB 0.046 37.804 38.000 -0.403 0.000 1.067 479 I HN -0.008 nan 8.210 nan 0.000 0.413 480 K N 0.404 120.696 120.400 -0.180 0.000 2.147 480 K HA -0.222 4.097 4.320 -0.002 0.000 0.205 480 K C 1.879 178.425 176.600 -0.090 0.000 1.049 480 K CA 1.815 58.076 56.287 -0.042 0.000 0.936 480 K CB -0.302 32.237 32.500 0.066 0.000 0.722 480 K HN 0.590 nan 8.250 nan 0.000 0.446 481 E N 1.364 121.489 120.200 -0.126 0.000 2.072 481 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 481 E C 2.033 178.310 176.600 -0.539 0.000 0.985 481 E CA 0.812 57.063 56.400 -0.250 0.000 0.801 481 E CB -0.482 29.122 29.700 -0.161 0.000 0.750 481 E HN 0.208 nan 8.360 nan 0.000 0.452 482 L N 1.032 122.060 121.223 -0.324 0.000 2.079 482 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 482 L C 2.667 179.413 176.870 -0.206 0.000 1.081 482 L CA 1.132 55.810 54.840 -0.269 0.000 0.752 482 L CB -0.512 41.567 42.059 0.032 0.000 0.896 482 L HN 0.254 nan 8.230 nan 0.000 0.433 483 A N -0.384 122.359 122.820 -0.127 0.000 2.209 483 A HA -0.106 4.213 4.320 -0.002 0.000 0.212 483 A C 2.387 179.973 177.584 0.003 0.000 1.158 483 A CA 1.273 53.325 52.037 0.026 0.000 0.742 483 A CB -0.394 18.731 19.000 0.207 0.000 0.790 483 A HN 0.508 nan 8.150 nan 0.000 0.472 484 S N -1.459 114.152 115.700 -0.148 0.000 2.527 484 S HA 0.118 4.586 4.470 -0.002 0.000 0.222 484 S C 0.535 175.135 174.600 -0.001 0.000 0.985 484 S CA -0.279 57.859 58.200 -0.104 0.000 0.921 484 S CB -0.455 62.640 63.200 -0.175 0.000 0.772 484 S HN 0.357 nan 8.310 nan 0.000 0.529 485 Y N 2.645 122.978 120.300 0.055 0.000 2.281 485 Y HA 0.436 4.985 4.550 -0.002 0.000 0.337 485 Y C 0.835 176.759 175.900 0.040 0.000 1.304 485 Y CA -2.021 56.106 58.100 0.044 0.000 1.465 485 Y CB -0.113 38.373 38.460 0.043 0.000 1.350 485 Y HN 0.198 nan 8.280 nan 0.000 0.575 486 N N 1.852 120.682 118.700 0.217 0.000 2.475 486 N HA 0.113 4.851 4.740 -0.002 0.000 0.267 486 N C -2.012 173.556 175.510 0.097 0.000 1.169 486 N CA -1.144 51.976 53.050 0.117 0.000 0.947 486 N CB 0.920 39.450 38.487 0.072 0.000 1.061 486 N HN 0.160 nan 8.380 nan 0.000 0.466 487 P HA -0.119 nan 4.420 nan 0.000 0.216 487 P C 1.067 178.389 177.300 0.036 0.000 1.150 487 P CA 1.242 64.377 63.100 0.058 0.000 0.837 487 P CB 0.180 31.906 31.700 0.043 0.000 0.786 488 I N -1.314 119.272 120.570 0.027 0.000 2.252 488 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 488 I C 2.312 178.435 176.117 0.010 0.000 1.102 488 I CA 1.108 62.416 61.300 0.013 0.000 1.385 488 I CB -0.696 37.309 38.000 0.008 0.000 1.064 488 I HN -0.186 nan 8.210 nan 0.000 0.414 489 V N 1.192 121.115 119.914 0.015 0.000 2.261 489 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 489 V C 2.438 178.537 176.094 0.008 0.000 1.047 489 V CA 1.773 64.074 62.300 0.002 0.000 1.015 489 V CB -0.469 31.347 31.823 -0.013 0.000 0.642 489 V HN 0.337 nan 8.190 nan 0.000 0.446 490 L N -0.210 121.033 121.223 0.033 0.000 1.990 490 L HA -0.283 4.056 4.340 -0.002 0.000 0.213 490 L C 2.606 179.492 176.870 0.028 0.000 1.072 490 L CA 2.439 57.307 54.840 0.046 0.000 0.755 490 L CB -0.648 41.462 42.059 0.084 0.000 0.889 490 L HN 0.430 nan 8.230 nan 0.000 0.432 491 E N -0.376 119.833 120.200 0.015 0.000 2.152 491 E HA -0.189 4.159 4.350 -0.002 0.000 0.192 491 E C 2.079 178.675 176.600 -0.007 0.000 0.983 491 E CA 0.623 57.020 56.400 -0.004 0.000 0.818 491 E CB 0.226 29.912 29.700 -0.023 0.000 0.758 491 E HN 0.363 nan 8.360 nan 0.000 0.467 492 E N 0.317 120.515 120.200 -0.004 0.000 2.106 492 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 492 E C 2.148 178.747 176.600 -0.002 0.000 0.984 492 E CA 0.809 57.206 56.400 -0.005 0.000 0.806 492 E CB -0.635 29.062 29.700 -0.006 0.000 0.750 492 E HN 0.340 nan 8.360 nan 0.000 0.458 493 C N 1.353 120.654 119.300 0.000 0.000 2.446 493 C HA -0.060 4.399 4.460 -0.002 0.000 0.277 493 C C 2.718 177.714 174.990 0.010 0.000 1.275 493 C CA 1.153 60.172 59.018 0.002 0.000 1.727 493 C CB -0.654 27.086 27.740 -0.000 0.000 2.010 493 C HN 0.361 nan 8.230 nan 0.000 0.486 494 K N 0.519 120.928 120.400 0.015 0.000 2.057 494 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 494 K C 2.192 178.801 176.600 0.015 0.000 1.049 494 K CA 1.625 57.925 56.287 0.022 0.000 0.931 494 K CB -0.382 32.136 32.500 0.031 0.000 0.714 494 K HN 0.522 nan 8.250 nan 0.000 0.440 495 A N 1.289 124.112 122.820 0.005 0.000 1.908 495 A HA -0.143 4.175 4.320 -0.002 0.000 0.218 495 A C 2.116 179.703 177.584 0.004 0.000 1.181 495 A CA 1.374 53.412 52.037 0.001 0.000 0.627 495 A CB -0.606 18.389 19.000 -0.008 0.000 0.818 495 A HN 0.328 nan 8.150 nan 0.000 0.445 496 L N -0.721 120.505 121.223 0.004 0.000 2.056 496 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 496 L C 2.535 179.410 176.870 0.008 0.000 1.078 496 L CA 1.049 55.891 54.840 0.004 0.000 0.749 496 L CB -0.499 41.561 42.059 0.002 0.000 0.901 496 L HN 0.248 nan 8.230 nan 0.000 0.433 497 V N 0.513 120.435 119.914 0.012 0.000 2.343 497 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 497 V C 2.553 178.659 176.094 0.020 0.000 1.051 497 V CA 2.136 64.446 62.300 0.016 0.000 1.036 497 V CB -0.745 31.090 31.823 0.021 0.000 0.654 497 V HN 0.588 nan 8.190 nan 0.000 0.451 498 R N -0.349 120.164 120.500 0.022 0.000 2.275 498 R HA -0.048 4.291 4.340 -0.002 0.000 0.199 498 R C 2.213 178.524 176.300 0.019 0.000 0.989 498 R CA 1.004 57.118 56.100 0.025 0.000 1.016 498 R CB -1.281 29.038 30.300 0.031 0.000 0.918 498 R HN 0.481 nan 8.270 nan 0.000 0.473 499 C N 3.237 122.545 119.300 0.013 0.000 2.336 499 C HA -0.194 4.265 4.460 -0.002 0.000 0.275 499 C C 2.224 177.220 174.990 0.011 0.000 1.175 499 C CA 1.921 60.945 59.018 0.010 0.000 1.771 499 C CB -1.103 26.641 27.740 0.006 0.000 2.030 499 C HN 0.823 nan 8.230 nan 0.000 0.442 500 N N 0.943 119.650 118.700 0.011 0.000 2.449 500 N HA 0.005 4.744 4.740 -0.002 0.000 0.191 500 N C 0.862 176.380 175.510 0.013 0.000 1.161 500 N CA 1.177 54.234 53.050 0.011 0.000 0.863 500 N CB -0.711 37.781 38.487 0.009 0.000 0.980 500 N HN 0.826 nan 8.380 nan 0.000 0.458 501 I N -2.761 117.819 120.570 0.017 0.000 4.592 501 I HA 0.276 4.445 4.170 -0.002 0.000 0.329 501 I C 1.656 177.786 176.117 0.022 0.000 1.309 501 I CA -0.275 61.037 61.300 0.020 0.000 1.243 501 I CB 0.297 38.312 38.000 0.025 0.000 1.241 501 I HN -0.088 nan 8.210 nan 0.000 0.434 502 K N 1.051 121.463 120.400 0.021 0.000 2.057 502 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 502 K C 2.081 178.693 176.600 0.020 0.000 1.049 502 K CA 2.051 58.352 56.287 0.023 0.000 0.931 502 K CB -0.163 32.349 32.500 0.021 0.000 0.714 502 K HN 0.372 nan 8.250 nan 0.000 0.440 503 L N 1.939 123.171 121.223 0.015 0.000 2.012 503 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 503 L C 1.872 178.749 176.870 0.012 0.000 1.073 503 L CA 1.876 56.723 54.840 0.012 0.000 0.748 503 L CB -0.430 41.635 42.059 0.009 0.000 0.891 503 L HN 0.279 nan 8.230 nan 0.000 0.431 504 E N -0.659 119.548 120.200 0.013 0.000 2.085 504 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 504 E C 2.245 178.852 176.600 0.012 0.000 0.994 504 E CA 1.668 58.075 56.400 0.011 0.000 0.801 504 E CB -0.281 29.427 29.700 0.014 0.000 0.743 504 E HN 0.529 nan 8.360 nan 0.000 0.453 505 L N 0.787 122.021 121.223 0.017 0.000 2.017 505 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 505 L C 2.345 179.225 176.870 0.016 0.000 1.073 505 L CA 1.357 56.208 54.840 0.018 0.000 0.745 505 L CB -0.413 41.663 42.059 0.028 0.000 0.894 505 L HN 0.104 nan 8.230 nan 0.000 0.432 506 E N -0.230 119.981 120.200 0.018 0.000 2.085 506 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 506 E C 2.277 178.883 176.600 0.010 0.000 0.994 506 E CA 1.298 57.709 56.400 0.017 0.000 0.801 506 E CB -0.108 29.603 29.700 0.018 0.000 0.743 506 E HN 0.524 nan 8.360 nan 0.000 0.453 507 Q N 0.120 119.924 119.800 0.006 0.000 2.079 507 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 507 Q C 2.260 178.255 176.000 -0.008 0.000 0.974 507 Q CA 1.196 56.999 55.803 -0.000 0.000 0.840 507 Q CB -0.147 28.591 28.738 0.000 0.000 0.898 507 Q HN 0.261 nan 8.270 nan 0.000 0.430 508 A N 1.582 124.397 122.820 -0.009 0.000 1.883 508 A HA -0.277 4.041 4.320 -0.002 0.000 0.217 508 A C 1.895 179.462 177.584 -0.029 0.000 1.186 508 A CA 1.876 53.901 52.037 -0.021 0.000 0.624 508 A CB -0.827 18.163 19.000 -0.018 0.000 0.822 508 A HN 0.355 nan 8.150 nan 0.000 0.444 509 N N -0.172 118.520 118.700 -0.014 0.000 2.104 509 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 509 N C 1.676 177.179 175.510 -0.011 0.000 1.024 509 N CA 1.837 54.882 53.050 -0.008 0.000 0.853 509 N CB -0.263 38.232 38.487 0.014 0.000 1.008 509 N HN 0.469 nan 8.380 nan 0.000 0.424 510 E N 0.495 120.690 120.200 -0.007 0.000 2.031 510 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 510 E C 2.179 178.762 176.600 -0.028 0.000 0.994 510 E CA 0.741 57.135 56.400 -0.010 0.000 0.800 510 E CB -0.259 29.439 29.700 -0.004 0.000 0.752 510 E HN 0.422 nan 8.360 nan 0.000 0.447 511 R N 0.679 121.158 120.500 -0.034 0.000 2.080 511 R HA -0.160 4.179 4.340 -0.002 0.000 0.236 511 R C 2.370 178.624 176.300 -0.077 0.000 1.137 511 R CA 1.581 57.651 56.100 -0.049 0.000 0.943 511 R CB -0.186 30.087 30.300 -0.045 0.000 0.846 511 R HN 0.261 nan 8.270 nan 0.000 0.431 512 E N -0.343 119.805 120.200 -0.086 0.000 2.049 512 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 512 E C 2.086 178.595 176.600 -0.151 0.000 1.007 512 E CA 1.638 57.960 56.400 -0.130 0.000 0.809 512 E CB -0.141 29.483 29.700 -0.126 0.000 0.749 512 E HN 0.399 nan 8.360 nan 0.000 0.450 513 C N 0.632 119.871 119.300 -0.100 0.000 2.432 513 C HA -0.050 4.409 4.460 -0.002 0.000 0.280 513 C C 2.526 177.456 174.990 -0.101 0.000 1.353 513 C CA 0.512 59.474 59.018 -0.093 0.000 1.766 513 C CB -0.619 27.110 27.740 -0.018 0.000 1.924 513 C HN 0.434 nan 8.230 nan 0.000 0.509 514 E N 1.182 121.331 120.200 -0.084 0.000 2.107 514 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 514 E C 2.027 178.561 176.600 -0.109 0.000 0.982 514 E CA 1.224 57.580 56.400 -0.073 0.000 0.809 514 E CB -0.275 29.395 29.700 -0.050 0.000 0.756 514 E HN 0.368 nan 8.360 nan 0.000 0.459 515 V N 0.797 120.624 119.914 -0.145 0.000 2.358 515 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 515 V C 2.505 178.427 176.094 -0.286 0.000 1.047 515 V CA 1.537 63.730 62.300 -0.179 0.000 1.035 515 V CB -0.509 31.209 31.823 -0.175 0.000 0.658 515 V HN 0.283 nan 8.190 nan 0.000 0.452 516 L N -0.266 120.714 121.223 -0.405 0.000 2.079 516 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 516 L C 2.782 179.308 176.870 -0.574 0.000 1.081 516 L CA 1.772 56.146 54.840 -0.776 0.000 0.752 516 L CB -0.615 40.858 42.059 -0.976 0.000 0.896 516 L HN 0.287 nan 8.230 nan 0.000 0.433 517 R N 0.769 121.133 120.500 -0.227 0.000 2.073 517 R HA -0.227 4.112 4.340 -0.002 0.000 0.234 517 R C 2.340 178.622 176.300 -0.030 0.000 1.134 517 R CA 1.857 57.935 56.100 -0.036 0.000 0.952 517 R CB -0.137 30.161 30.300 -0.003 0.000 0.850 517 R HN 0.255 nan 8.270 nan 0.000 0.433 518 K N 0.354 120.705 120.400 -0.082 0.000 2.057 518 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 518 K C 2.140 178.708 176.600 -0.052 0.000 1.049 518 K CA 1.611 57.865 56.287 -0.055 0.000 0.931 518 K CB -0.077 32.382 32.500 -0.068 0.000 0.714 518 K HN 0.217 nan 8.250 nan 0.000 0.440 519 I N -0.441 120.045 120.570 -0.140 0.000 2.233 519 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 519 I C 1.761 177.913 176.117 0.058 0.000 1.093 519 I CA 0.740 61.972 61.300 -0.113 0.000 1.380 519 I CB -0.341 37.505 38.000 -0.257 0.000 1.067 519 I HN 0.306 nan 8.210 nan 0.000 0.413 520 W N 1.171 122.473 121.300 0.003 0.000 2.611 520 W HA -0.044 4.617 4.660 0.002 0.000 0.251 520 W C 2.537 179.068 176.519 0.021 0.000 1.265 520 W CA 0.959 58.312 57.345 0.013 0.000 1.295 520 W CB -1.166 28.305 29.460 0.018 0.000 1.129 520 W HN 0.271 nan 8.180 nan 0.000 0.630 521 S N -0.936 114.887 115.700 0.205 0.000 2.556 521 S HA 0.095 4.564 4.470 -0.002 0.000 0.216 521 S C 0.801 175.456 174.600 0.091 0.000 0.970 521 S CA -0.033 58.246 58.200 0.131 0.000 0.912 521 S CB -0.394 62.865 63.200 0.098 0.000 0.790 521 S HN 0.008 nan 8.310 nan 0.000 0.504 522 S N 0.394 116.148 115.700 0.091 0.000 2.617 522 S HA 0.805 5.273 4.470 -0.002 0.000 0.283 522 S C 1.256 175.896 174.600 0.066 0.000 1.189 522 S CA -0.331 57.906 58.200 0.062 0.000 1.036 522 S CB 1.466 64.691 63.200 0.042 0.000 1.014 522 S HN 0.359 nan 8.310 nan 0.000 0.522 523 A N 1.714 124.563 122.820 0.047 0.000 1.908 523 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 523 A C 2.259 179.869 177.584 0.043 0.000 1.181 523 A CA 1.478 53.540 52.037 0.041 0.000 0.627 523 A CB -1.013 18.005 19.000 0.030 0.000 0.818 523 A HN 0.798 nan 8.150 nan 0.000 0.445 524 Q N -0.540 119.285 119.800 0.041 0.000 2.124 524 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 524 Q C 2.218 178.253 176.000 0.059 0.000 0.977 524 Q CA 1.681 57.509 55.803 0.041 0.000 0.850 524 Q CB -0.960 27.797 28.738 0.032 0.000 0.901 524 Q HN 0.651 nan 8.270 nan 0.000 0.429 525 G N 0.914 109.764 108.800 0.084 0.000 2.421 525 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 525 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 525 G C 1.428 176.413 174.900 0.141 0.000 1.171 525 G CA 0.708 45.895 45.100 0.145 0.000 0.775 525 G HN 0.272 nan 8.290 nan 0.000 0.543 526 I N 1.358 121.992 120.570 0.106 0.000 2.163 526 I HA -0.147 4.022 4.170 -0.002 0.000 0.243 526 I C 2.460 178.595 176.117 0.030 0.000 1.085 526 I CA 1.263 62.597 61.300 0.057 0.000 1.347 526 I CB -1.315 36.714 38.000 0.047 0.000 1.044 526 I HN 0.383 nan 8.210 nan 0.000 0.408 527 E N 0.938 121.159 120.200 0.035 0.000 2.085 527 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 527 E C 2.284 178.897 176.600 0.022 0.000 0.994 527 E CA 1.792 58.207 56.400 0.025 0.000 0.801 527 E CB 0.178 29.894 29.700 0.026 0.000 0.743 527 E HN 0.384 nan 8.360 nan 0.000 0.453 528 S N 0.585 116.305 115.700 0.032 0.000 2.356 528 S HA -0.183 4.285 4.470 -0.002 0.000 0.223 528 S C 1.889 176.485 174.600 -0.007 0.000 1.032 528 S CA 1.441 59.659 58.200 0.030 0.000 1.005 528 S CB -0.274 62.959 63.200 0.055 0.000 0.867 528 S HN 0.364 nan 8.310 nan 0.000 0.449 529 M N 0.919 120.496 119.600 -0.039 0.000 2.149 529 M HA -0.065 4.414 4.480 -0.002 0.000 0.261 529 M C 1.705 177.962 176.300 -0.070 0.000 1.064 529 M CA 1.393 56.611 55.300 -0.137 0.000 1.102 529 M CB -0.238 32.267 32.600 -0.158 0.000 1.369 529 M HN 0.256 nan 8.290 nan 0.000 0.408 530 L N -0.153 121.055 121.223 -0.025 0.000 2.265 530 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 530 L C 1.712 178.585 176.870 0.006 0.000 1.117 530 L CA 1.154 55.990 54.840 -0.007 0.000 0.782 530 L CB -0.278 41.780 42.059 -0.001 0.000 0.914 530 L HN 0.233 nan 8.230 nan 0.000 0.441 531 K N -0.528 119.878 120.400 0.010 0.000 2.404 531 K HA 0.201 4.520 4.320 -0.002 0.000 0.194 531 K C 0.537 177.164 176.600 0.046 0.000 1.023 531 K CA -0.084 56.219 56.287 0.027 0.000 1.094 531 K CB 0.267 32.785 32.500 0.031 0.000 0.841 531 K HN 0.199 nan 8.250 nan 0.000 0.523 532 I N 0.000 120.593 120.570 0.038 0.000 2.984 532 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 532 I CA 0.000 61.348 61.300 0.080 0.000 1.566 532 I CB 0.000 38.004 38.000 0.007 0.000 1.214 532 I HN 0.000 nan 8.210 nan 0.000 0.494