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 2buv_1_B DATA FIRST_RESID 303 DATA SEQUENCE IIWGAYAQRN TEDHPPAYAP GYKTSVLRSP KNALISIAET LSEVTAPHFS DATA SEQUENCE ADKFGPKDND LILNYAKDGL PIGERVIVHG YVRDQFGRPV KNALVEVWQA DATA SEQUENCE NASGRYRHPN DQYIGAMDPN FGGCGRMLTD DNGYYVFRTI KPGPYPWRNR DATA SEQUENCE INEWSPAHIH FSLIADGWAQ RLISQFYFEG DTLIDSCPIL KTIPSEQQRR DATA SEQUENCE ALIALEDKSN FIEADSRCYR FDITLRGRRA TYFENDLT 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 303 I HA 0.000 nan 4.170 nan 0.000 0.288 303 I C 0.000 175.698 176.117 -0.698 0.000 1.063 303 I CA 0.000 60.944 61.300 -0.593 0.000 1.566 303 I CB 0.000 37.529 38.000 -0.784 0.000 1.214 304 I N 4.348 124.490 120.570 -0.714 0.000 2.355 304 I HA 0.296 4.467 4.170 0.002 0.000 0.288 304 I C -0.755 175.039 176.117 -0.538 0.000 0.999 304 I CA -0.291 60.706 61.300 -0.505 0.000 1.163 304 I CB 0.965 38.766 38.000 -0.331 0.000 1.316 304 I HN 0.444 nan 8.210 nan 0.000 0.454 305 W N 4.955 126.167 121.300 -0.147 0.000 2.238 305 W HA 0.488 5.149 4.660 0.001 0.000 0.321 305 W C 1.015 177.458 176.519 -0.126 0.000 1.293 305 W CA -0.166 57.090 57.345 -0.148 0.000 1.204 305 W CB 0.817 30.204 29.460 -0.122 0.000 1.167 305 W HN 0.542 nan 8.180 nan 0.000 0.553 306 G N 0.713 109.596 108.800 0.139 0.000 3.134 306 G HA2 0.658 4.620 3.960 0.002 0.000 0.158 306 G HA3 0.658 4.620 3.960 0.002 0.000 0.158 306 G C -0.717 174.218 174.900 0.058 0.000 1.334 306 G CA -0.511 44.630 45.100 0.068 0.000 1.001 306 G HN 0.682 nan 8.290 nan 0.000 0.600 307 A N -1.659 121.196 122.820 0.059 0.000 2.257 307 A HA 0.657 4.978 4.320 0.002 0.000 0.289 307 A C -0.879 176.718 177.584 0.023 0.000 1.095 307 A CA -0.493 51.587 52.037 0.071 0.000 0.836 307 A CB 0.147 19.221 19.000 0.123 0.000 1.111 307 A HN 0.449 nan 8.150 nan 0.000 0.497 308 Y N 0.086 120.458 120.300 0.119 0.000 2.379 308 Y HA 0.355 4.906 4.550 0.002 0.000 0.337 308 Y C 1.249 177.237 175.900 0.148 0.000 1.238 308 Y CA 0.859 59.037 58.100 0.131 0.000 1.405 308 Y CB 0.610 39.121 38.460 0.085 0.000 1.310 308 Y HN 0.806 nan 8.280 nan 0.000 0.569 309 A N 2.990 126.005 122.820 0.325 0.000 2.483 309 A HA 0.066 4.387 4.320 0.002 0.000 0.238 309 A C 0.182 177.885 177.584 0.199 0.000 1.070 309 A CA -0.572 51.622 52.037 0.262 0.000 0.770 309 A CB -0.062 19.100 19.000 0.271 0.000 1.008 309 A HN 0.801 nan 8.150 nan 0.000 0.497 310 Q N 1.020 120.912 119.800 0.152 0.000 2.333 310 Q HA 0.027 4.368 4.340 0.002 0.000 0.299 310 Q C 0.371 176.428 176.000 0.094 0.000 1.067 310 Q CA 0.089 55.960 55.803 0.114 0.000 0.943 310 Q CB 0.364 29.161 28.738 0.097 0.000 1.233 310 Q HN 0.683 nan 8.270 nan 0.000 0.401 311 R N 3.599 124.142 120.500 0.071 0.000 2.489 311 R HA -0.029 4.313 4.340 0.002 0.000 0.287 311 R C -0.538 175.819 176.300 0.095 0.000 1.053 311 R CA 0.267 56.410 56.100 0.071 0.000 1.036 311 R CB 0.282 30.583 30.300 0.002 0.000 0.966 311 R HN 0.773 nan 8.270 nan 0.000 0.432 312 N N 2.606 121.383 118.700 0.128 0.000 2.439 312 N HA -0.024 4.717 4.740 0.002 0.000 0.243 312 N C 0.789 176.397 175.510 0.163 0.000 1.088 312 N CA -0.299 52.817 53.050 0.109 0.000 0.940 312 N CB 0.868 39.395 38.487 0.068 0.000 1.180 312 N HN 0.757 nan 8.380 nan 0.000 0.505 313 T N 0.515 115.145 114.554 0.126 0.000 2.946 313 T HA -0.150 4.201 4.350 0.002 0.000 0.271 313 T C 1.002 175.779 174.700 0.129 0.000 1.104 313 T CA 1.124 63.304 62.100 0.134 0.000 1.114 313 T CB -0.135 68.779 68.868 0.076 0.000 0.867 313 T HN 0.571 nan 8.240 nan 0.000 0.513 314 E N 0.829 121.081 120.200 0.088 0.000 2.435 314 E HA -0.001 4.350 4.350 0.002 0.000 0.195 314 E C 1.065 177.682 176.600 0.030 0.000 1.029 314 E CA 0.437 56.870 56.400 0.056 0.000 0.865 314 E CB 0.102 29.826 29.700 0.040 0.000 0.833 314 E HN 0.473 nan 8.360 nan 0.000 0.510 315 D N -0.408 119.997 120.400 0.008 0.000 2.339 315 D HA 0.050 4.692 4.640 0.002 0.000 0.217 315 D C 0.095 176.224 176.300 -0.285 0.000 1.050 315 D CA 0.462 54.386 54.000 -0.126 0.000 0.856 315 D CB 0.296 40.983 40.800 -0.189 0.000 0.922 315 D HN 0.185 nan 8.370 nan 0.000 0.518 316 H N -0.483 118.597 119.070 0.018 0.000 2.834 316 H HA 0.316 4.874 4.556 0.003 0.000 0.369 316 H C -2.241 173.099 175.328 0.020 0.000 1.174 316 H CA -1.663 54.394 56.048 0.016 0.000 1.165 316 H CB 1.970 31.736 29.762 0.008 0.000 1.820 316 H HN -0.152 nan 8.280 nan 0.000 0.558 317 P HA 0.088 nan 4.420 nan 0.000 0.272 317 P C -2.466 174.896 177.300 0.103 0.000 1.223 317 P CA -1.071 62.090 63.100 0.103 0.000 0.784 317 P CB 0.200 31.950 31.700 0.083 0.000 0.923 318 P HA 0.162 nan 4.420 nan 0.000 0.276 318 P C 0.402 177.760 177.300 0.096 0.000 1.261 318 P CA -0.356 62.800 63.100 0.093 0.000 0.800 318 P CB 0.664 32.425 31.700 0.102 0.000 1.066 319 A N 0.750 123.632 122.820 0.102 0.000 1.929 319 A HA -0.122 4.199 4.320 0.002 0.000 0.216 319 A C 0.873 178.543 177.584 0.143 0.000 1.176 319 A CA 1.061 53.160 52.037 0.104 0.000 0.628 319 A CB -1.184 17.868 19.000 0.087 0.000 0.816 319 A HN 0.619 nan 8.150 nan 0.000 0.444 320 Y N 0.447 120.768 120.300 0.034 0.000 2.425 320 Y HA 0.484 5.035 4.550 0.002 0.000 0.347 320 Y C -0.057 175.872 175.900 0.048 0.000 0.976 320 Y CA -0.962 57.156 58.100 0.030 0.000 1.190 320 Y CB 0.419 38.890 38.460 0.017 0.000 1.136 320 Y HN 0.227 nan 8.280 nan 0.000 0.517 321 A N 9.288 131.873 122.820 -0.391 0.000 2.855 321 A HA 0.376 4.697 4.320 0.002 0.000 0.313 321 A C -2.178 175.201 177.584 -0.341 0.000 1.173 321 A CA -1.278 50.608 52.037 -0.252 0.000 0.753 321 A CB 0.562 19.557 19.000 -0.007 0.000 1.200 321 A HN 0.608 nan 8.150 nan 0.000 0.442 322 P HA -0.169 nan 4.420 nan 0.000 0.220 322 P C 1.512 178.735 177.300 -0.130 0.000 1.144 322 P CA 1.937 64.826 63.100 -0.351 0.000 0.800 322 P CB 0.124 31.643 31.700 -0.302 0.000 0.772 323 G N -1.681 107.081 108.800 -0.062 0.000 2.509 323 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 323 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 323 G C 0.211 175.167 174.900 0.094 0.000 1.124 323 G CA 0.117 45.219 45.100 0.003 0.000 0.776 323 G HN 0.286 nan 8.290 nan 0.000 0.547 324 Y N 1.659 121.936 120.300 -0.039 0.000 2.717 324 Y HA 0.454 5.005 4.550 0.002 0.000 0.329 324 Y C 1.320 177.224 175.900 0.008 0.000 1.017 324 Y CA -1.996 56.129 58.100 0.043 0.000 1.275 324 Y CB 0.316 38.816 38.460 0.067 0.000 1.109 324 Y HN -0.014 nan 8.280 nan 0.000 0.511 325 K N 1.125 121.510 120.400 -0.024 0.000 2.113 325 K HA -0.170 4.151 4.320 0.002 0.000 0.208 325 K C 1.675 178.142 176.600 -0.223 0.000 1.047 325 K CA 2.150 58.363 56.287 -0.123 0.000 0.928 325 K CB -0.047 32.418 32.500 -0.060 0.000 0.716 325 K HN 0.731 nan 8.250 nan 0.000 0.446 326 T N -1.150 113.180 114.554 -0.373 0.000 3.072 326 T HA -0.075 4.276 4.350 0.002 0.000 0.266 326 T C 1.892 176.366 174.700 -0.377 0.000 1.127 326 T CA 1.122 63.022 62.100 -0.334 0.000 1.107 326 T CB -0.180 68.512 68.868 -0.292 0.000 0.910 326 T HN 0.206 nan 8.240 nan 0.000 0.513 327 S N 0.792 116.184 115.700 -0.513 0.000 2.489 327 S HA 0.014 4.486 4.470 0.002 0.000 0.228 327 S C 1.901 176.447 174.600 -0.090 0.000 0.995 327 S CA 0.336 58.374 58.200 -0.270 0.000 0.934 327 S CB -0.761 62.321 63.200 -0.197 0.000 0.771 327 S HN 0.351 nan 8.310 nan 0.000 0.522 328 V N 1.727 121.587 119.914 -0.091 0.000 2.343 328 V HA -0.053 4.068 4.120 0.002 0.000 0.247 328 V C 2.189 178.347 176.094 0.107 0.000 1.051 328 V CA 1.769 64.116 62.300 0.080 0.000 1.036 328 V CB -0.617 31.235 31.823 0.049 0.000 0.654 328 V HN 0.546 nan 8.190 nan 0.000 0.451 329 L N -1.032 120.206 121.223 0.023 0.000 2.640 329 L HA 0.223 4.564 4.340 0.002 0.000 0.230 329 L C 1.650 178.524 176.870 0.007 0.000 1.123 329 L CA 0.285 55.136 54.840 0.018 0.000 0.900 329 L CB -0.021 42.037 42.059 -0.001 0.000 1.146 329 L HN 0.151 nan 8.230 nan 0.000 0.484 330 R N -0.172 120.327 120.500 -0.003 0.000 2.586 330 R HA 0.180 4.521 4.340 0.002 0.000 0.336 330 R C -0.024 176.286 176.300 0.016 0.000 1.060 330 R CA -0.109 55.986 56.100 -0.008 0.000 1.079 330 R CB 0.668 30.945 30.300 -0.038 0.000 1.317 330 R HN 0.149 nan 8.270 nan 0.000 0.568 331 S N 0.502 116.233 115.700 0.052 0.000 2.500 331 S HA 0.575 5.046 4.470 0.002 0.000 0.301 331 S C -2.353 172.277 174.600 0.050 0.000 1.092 331 S CA -1.616 56.630 58.200 0.077 0.000 1.030 331 S CB 1.941 65.245 63.200 0.172 0.000 1.031 331 S HN -0.083 nan 8.310 nan 0.000 0.483 332 P HA 0.243 nan 4.420 nan 0.000 0.269 332 P C 0.239 177.535 177.300 -0.007 0.000 1.209 332 P CA -0.537 62.569 63.100 0.010 0.000 0.776 332 P CB 0.748 32.453 31.700 0.008 0.000 0.876 333 K N 0.998 121.382 120.400 -0.026 0.000 2.211 333 K HA 0.053 4.374 4.320 0.002 0.000 0.201 333 K C 0.728 177.304 176.600 -0.039 0.000 1.052 333 K CA 0.645 56.899 56.287 -0.056 0.000 0.973 333 K CB -0.134 32.329 32.500 -0.061 0.000 0.766 333 K HN 0.200 nan 8.250 nan 0.000 0.466 334 N N 1.243 119.930 118.700 -0.021 0.000 2.503 334 N HA 0.187 4.928 4.740 0.002 0.000 0.267 334 N C -0.530 174.977 175.510 -0.005 0.000 1.214 334 N CA 0.220 53.262 53.050 -0.013 0.000 0.959 334 N CB 1.207 39.690 38.487 -0.007 0.000 1.142 334 N HN 0.380 nan 8.380 nan 0.000 0.455 335 A N 1.604 124.423 122.820 -0.002 0.000 2.425 335 A HA 0.271 4.593 4.320 0.002 0.000 0.242 335 A C 0.526 178.115 177.584 0.008 0.000 1.077 335 A CA -0.317 51.723 52.037 0.006 0.000 0.781 335 A CB 0.081 19.086 19.000 0.008 0.000 1.020 335 A HN 0.624 nan 8.150 nan 0.000 0.494 336 L N 1.204 122.434 121.223 0.010 0.000 2.439 336 L HA 0.181 4.522 4.340 0.002 0.000 0.269 336 L C -0.064 176.814 176.870 0.013 0.000 1.179 336 L CA 0.105 54.950 54.840 0.009 0.000 0.828 336 L CB 0.339 42.401 42.059 0.006 0.000 1.106 336 L HN 0.525 nan 8.230 nan 0.000 0.467 337 I N 1.977 122.556 120.570 0.014 0.000 2.301 337 I HA 0.083 4.254 4.170 0.002 0.000 0.292 337 I C 0.289 176.420 176.117 0.022 0.000 1.046 337 I CA 0.074 61.385 61.300 0.018 0.000 1.282 337 I CB 1.092 39.103 38.000 0.018 0.000 1.409 337 I HN 0.583 nan 8.210 nan 0.000 0.484 338 S N 7.557 123.272 115.700 0.025 0.000 2.528 338 S HA 0.473 4.944 4.470 0.002 0.000 0.277 338 S C -0.058 174.564 174.600 0.036 0.000 1.297 338 S CA -0.450 57.769 58.200 0.031 0.000 1.052 338 S CB 0.498 63.718 63.200 0.034 0.000 0.917 338 S HN 0.505 nan 8.310 nan 0.000 0.492 339 I N -0.217 120.379 120.570 0.043 0.000 2.957 339 I HA 0.910 5.081 4.170 0.002 0.000 0.310 339 I C -0.142 176.010 176.117 0.058 0.000 1.063 339 I CA -1.559 59.770 61.300 0.047 0.000 1.033 339 I CB 1.685 39.714 38.000 0.048 0.000 1.230 339 I HN 0.532 nan 8.210 nan 0.000 0.447 340 A N 2.934 125.788 122.820 0.057 0.000 2.354 340 A HA 0.357 4.678 4.320 0.002 0.000 0.269 340 A C 0.016 177.646 177.584 0.076 0.000 1.109 340 A CA -0.391 51.686 52.037 0.066 0.000 0.800 340 A CB 0.073 19.108 19.000 0.058 0.000 1.045 340 A HN 0.834 nan 8.150 nan 0.000 0.489 341 E N 0.581 120.838 120.200 0.095 0.000 2.383 341 E HA 0.365 4.716 4.350 0.002 0.000 0.264 341 E C 0.535 177.192 176.600 0.095 0.000 1.050 341 E CA 0.369 56.835 56.400 0.110 0.000 0.896 341 E CB 0.776 30.568 29.700 0.154 0.000 0.982 341 E HN 0.806 nan 8.360 nan 0.000 0.424 342 T N -1.412 113.198 114.554 0.094 0.000 2.724 342 T HA 0.303 4.654 4.350 0.002 0.000 0.274 342 T C 1.146 175.896 174.700 0.085 0.000 0.984 342 T CA -0.847 61.298 62.100 0.076 0.000 1.024 342 T CB 0.315 69.217 68.868 0.057 0.000 1.320 342 T HN 0.372 nan 8.240 nan 0.000 0.555 343 L N 0.577 121.839 121.223 0.065 0.000 2.127 343 L HA -0.104 4.237 4.340 0.002 0.000 0.211 343 L C 3.003 179.907 176.870 0.058 0.000 1.089 343 L CA 1.368 56.246 54.840 0.063 0.000 0.757 343 L CB -0.732 41.352 42.059 0.042 0.000 0.899 343 L HN 0.734 nan 8.230 nan 0.000 0.434 344 S N -0.283 115.442 115.700 0.041 0.000 2.383 344 S HA -0.194 4.277 4.470 0.002 0.000 0.229 344 S C 1.734 176.375 174.600 0.068 0.000 1.030 344 S CA 1.417 59.625 58.200 0.014 0.000 1.002 344 S CB -0.125 63.078 63.200 0.004 0.000 0.829 344 S HN 0.431 nan 8.310 nan 0.000 0.467 345 E N 0.433 120.711 120.200 0.129 0.000 2.318 345 E HA 0.021 4.372 4.350 0.002 0.000 0.193 345 E C 1.780 178.513 176.600 0.223 0.000 0.998 345 E CA 0.397 56.915 56.400 0.196 0.000 0.859 345 E CB 0.037 29.840 29.700 0.172 0.000 0.812 345 E HN 0.535 nan 8.360 nan 0.000 0.492 346 V N -1.939 118.108 119.914 0.221 0.000 3.621 346 V HA 0.244 4.365 4.120 0.002 0.000 0.285 346 V C 0.726 176.955 176.094 0.225 0.000 1.346 346 V CA 0.353 62.840 62.300 0.312 0.000 1.104 346 V CB -0.565 31.416 31.823 0.262 0.000 0.913 346 V HN 0.104 nan 8.190 nan 0.000 0.432 347 T N -1.513 113.128 114.554 0.145 0.000 2.948 347 T HA 0.917 5.269 4.350 0.002 0.000 0.285 347 T C -0.235 174.509 174.700 0.074 0.000 1.019 347 T CA -0.054 62.096 62.100 0.083 0.000 1.013 347 T CB 2.076 70.964 68.868 0.034 0.000 1.117 347 T HN 1.372 nan 8.240 nan 0.000 0.533 348 A N 1.000 123.818 122.820 -0.003 0.000 2.586 348 A HA 0.789 5.110 4.320 0.002 0.000 0.291 348 A C -2.937 174.541 177.584 -0.177 0.000 1.062 348 A CA -1.386 50.650 52.037 -0.001 0.000 0.666 348 A CB 0.123 19.183 19.000 0.100 0.000 1.281 348 A HN 0.804 nan 8.150 nan 0.000 0.421 349 P HA 0.421 nan 4.420 nan 0.000 0.274 349 P C -1.173 175.794 177.300 -0.554 0.000 1.256 349 P CA 0.025 62.910 63.100 -0.358 0.000 0.795 349 P CB 0.421 31.862 31.700 -0.430 0.000 1.038 350 H N 0.068 118.912 119.070 -0.376 0.000 2.489 350 H HA 0.388 4.946 4.556 0.002 0.000 0.343 350 H C -0.715 174.377 175.328 -0.393 0.000 1.086 350 H CA -0.184 55.719 56.048 -0.242 0.000 1.198 350 H CB 0.823 30.526 29.762 -0.097 0.000 1.490 350 H HN 0.272 nan 8.280 nan 0.000 0.504 351 F N 1.356 121.430 119.950 0.207 0.000 2.458 351 F HA 0.202 4.730 4.527 0.002 0.000 0.336 351 F C 0.713 176.627 175.800 0.190 0.000 1.114 351 F CA -0.756 57.372 58.000 0.213 0.000 0.987 351 F CB 1.632 40.794 39.000 0.269 0.000 1.130 351 F HN 0.332 nan 8.300 nan 0.000 0.458 352 S N 1.350 117.252 115.700 0.338 0.000 2.525 352 S HA 0.593 5.064 4.470 0.002 0.000 0.278 352 S C 0.852 175.578 174.600 0.210 0.000 1.234 352 S CA -0.371 57.953 58.200 0.207 0.000 1.058 352 S CB 1.671 64.956 63.200 0.142 0.000 0.983 352 S HN 0.823 nan 8.310 nan 0.000 0.495 353 A N 1.966 124.790 122.820 0.007 0.000 2.024 353 A HA -0.114 4.207 4.320 0.002 0.000 0.220 353 A C 1.718 179.364 177.584 0.103 0.000 1.164 353 A CA 1.581 53.521 52.037 -0.162 0.000 0.643 353 A CB -0.903 17.999 19.000 -0.163 0.000 0.806 353 A HN 0.871 nan 8.150 nan 0.000 0.451 354 D N 0.016 120.494 120.400 0.130 0.000 2.172 354 D HA -0.169 4.472 4.640 0.002 0.000 0.196 354 D C 1.781 178.196 176.300 0.192 0.000 0.999 354 D CA 1.541 55.624 54.000 0.138 0.000 0.856 354 D CB -0.191 40.672 40.800 0.105 0.000 0.934 354 D HN 0.566 nan 8.370 nan 0.000 0.453 355 K N -0.656 119.913 120.400 0.282 0.000 2.296 355 K HA -0.009 4.313 4.320 0.002 0.000 0.200 355 K C 0.342 177.076 176.600 0.223 0.000 1.048 355 K CA -0.003 56.421 56.287 0.228 0.000 0.966 355 K CB 0.076 32.696 32.500 0.201 0.000 0.754 355 K HN 0.048 nan 8.250 nan 0.000 0.466 356 F N 1.433 121.412 119.950 0.048 0.000 2.484 356 F HA 0.185 4.713 4.527 0.002 0.000 0.360 356 F C 1.461 177.281 175.800 0.033 0.000 1.101 356 F CA -0.826 57.195 58.000 0.036 0.000 1.251 356 F CB 0.290 39.315 39.000 0.040 0.000 1.132 356 F HN -0.051 nan 8.300 nan 0.000 0.570 357 G N 3.292 112.183 108.800 0.151 0.000 2.572 357 G HA2 0.322 4.283 3.960 0.002 0.000 0.261 357 G HA3 0.322 4.283 3.960 0.002 0.000 0.261 357 G C -1.626 173.349 174.900 0.124 0.000 1.197 357 G CA -1.057 44.106 45.100 0.105 0.000 0.870 357 G HN 0.471 nan 8.290 nan 0.000 0.548 358 P HA -0.033 nan 4.420 nan 0.000 0.220 358 P C 0.889 178.243 177.300 0.090 0.000 1.148 358 P CA 1.122 64.275 63.100 0.088 0.000 0.803 358 P CB 0.375 32.115 31.700 0.067 0.000 0.782 359 K N -0.591 119.858 120.400 0.081 0.000 2.397 359 K HA 0.062 4.383 4.320 0.002 0.000 0.202 359 K C 0.809 177.462 176.600 0.087 0.000 1.022 359 K CA -0.100 56.237 56.287 0.082 0.000 1.141 359 K CB 0.047 32.587 32.500 0.066 0.000 0.857 359 K HN -0.064 nan 8.250 nan 0.000 0.514 360 D N 1.884 122.343 120.400 0.100 0.000 2.221 360 D HA -0.154 4.487 4.640 0.002 0.000 0.204 360 D C 1.116 177.475 176.300 0.098 0.000 0.982 360 D CA 1.123 55.176 54.000 0.089 0.000 0.857 360 D CB 0.006 40.885 40.800 0.132 0.000 0.934 360 D HN 0.325 nan 8.370 nan 0.000 0.475 361 N N -0.073 118.709 118.700 0.137 0.000 2.273 361 N HA -0.048 4.693 4.740 0.002 0.000 0.231 361 N C -0.736 174.902 175.510 0.214 0.000 1.134 361 N CA -0.033 53.119 53.050 0.170 0.000 0.856 361 N CB 0.436 39.050 38.487 0.212 0.000 1.068 361 N HN -0.129 nan 8.380 nan 0.000 0.510 362 D N 0.773 121.269 120.400 0.161 0.000 2.432 362 D HA 0.225 4.866 4.640 0.002 0.000 0.265 362 D C 0.495 176.885 176.300 0.149 0.000 1.160 362 D CA -0.531 53.569 54.000 0.168 0.000 0.911 362 D CB 0.811 41.688 40.800 0.128 0.000 1.052 362 D HN -0.082 nan 8.370 nan 0.000 0.508 363 L N 3.091 124.431 121.223 0.195 0.000 2.465 363 L HA 0.107 4.448 4.340 0.002 0.000 0.224 363 L C 2.170 179.177 176.870 0.228 0.000 1.145 363 L CA 0.739 55.661 54.840 0.136 0.000 0.834 363 L CB -0.160 42.022 42.059 0.205 0.000 0.944 363 L HN 0.530 nan 8.230 nan 0.000 0.451 364 I N -1.387 119.334 120.570 0.253 0.000 2.406 364 I HA -0.223 3.948 4.170 0.002 0.000 0.249 364 I C 1.791 178.018 176.117 0.183 0.000 1.122 364 I CA 1.256 62.706 61.300 0.250 0.000 1.431 364 I CB 0.014 38.117 38.000 0.172 0.000 1.087 364 I HN 0.205 nan 8.210 nan 0.000 0.424 365 L N 0.462 121.765 121.223 0.134 0.000 2.609 365 L HA 0.057 4.398 4.340 0.002 0.000 0.230 365 L C 1.834 178.755 176.870 0.084 0.000 1.087 365 L CA 0.090 54.990 54.840 0.100 0.000 0.874 365 L CB -0.398 41.709 42.059 0.079 0.000 1.114 365 L HN 0.300 nan 8.230 nan 0.000 0.488 366 N N -0.297 118.454 118.700 0.085 0.000 2.573 366 N HA -0.260 4.481 4.740 0.002 0.000 0.187 366 N C 1.088 176.666 175.510 0.113 0.000 1.107 366 N CA 1.289 54.384 53.050 0.074 0.000 0.918 366 N CB -0.191 38.331 38.487 0.057 0.000 0.966 366 N HN 0.395 nan 8.380 nan 0.000 0.448 367 Y N -0.305 119.969 120.300 -0.043 0.000 2.610 367 Y HA 0.536 5.087 4.550 0.002 0.000 0.254 367 Y C 0.248 176.145 175.900 -0.005 0.000 1.110 367 Y CA -0.718 57.352 58.100 -0.049 0.000 1.238 367 Y CB 0.314 38.705 38.460 -0.115 0.000 1.322 367 Y HN 0.169 nan 8.280 nan 0.000 0.547 368 A N 1.528 124.382 122.820 0.056 0.000 2.492 368 A HA 0.314 4.636 4.320 0.002 0.000 0.254 368 A C 0.570 178.126 177.584 -0.046 0.000 1.091 368 A CA -0.040 52.020 52.037 0.038 0.000 0.768 368 A CB 0.385 19.425 19.000 0.067 0.000 1.028 368 A HN 0.309 nan 8.150 nan 0.000 0.498 369 K N 1.356 121.721 120.400 -0.058 0.000 2.344 369 K HA 0.089 4.410 4.320 0.002 0.000 0.229 369 K C 0.498 177.080 176.600 -0.030 0.000 1.112 369 K CA 0.761 57.003 56.287 -0.074 0.000 0.850 369 K CB -0.331 32.105 32.500 -0.108 0.000 1.311 369 K HN 0.702 nan 8.250 nan 0.000 0.448 370 D N 0.522 120.914 120.400 -0.013 0.000 2.333 370 D HA 0.111 4.752 4.640 0.002 0.000 0.208 370 D C 0.998 177.303 176.300 0.010 0.000 0.984 370 D CA 0.579 54.579 54.000 -0.001 0.000 0.873 370 D CB 0.875 41.677 40.800 0.003 0.000 0.935 370 D HN 0.321 nan 8.370 nan 0.000 0.521 371 G N -0.264 108.548 108.800 0.021 0.000 2.490 371 G HA2 0.451 4.412 3.960 0.002 0.000 0.308 371 G HA3 0.451 4.412 3.960 0.002 0.000 0.308 371 G C -1.535 173.392 174.900 0.045 0.000 1.286 371 G CA -0.843 44.273 45.100 0.028 0.000 0.825 371 G HN 0.004 nan 8.290 nan 0.000 0.479 372 L N 2.050 123.302 121.223 0.047 0.000 2.399 372 L HA 0.436 4.777 4.340 0.002 0.000 0.266 372 L C -1.607 175.309 176.870 0.077 0.000 1.114 372 L CA -1.645 53.234 54.840 0.065 0.000 0.804 372 L CB 1.598 43.685 42.059 0.047 0.000 1.146 372 L HN 0.328 nan 8.230 nan 0.000 0.451 373 P HA 0.139 nan 4.420 nan 0.000 0.274 373 P C -0.854 176.456 177.300 0.018 0.000 1.231 373 P CA -0.390 62.776 63.100 0.111 0.000 0.790 373 P CB 0.842 32.682 31.700 0.234 0.000 0.951 374 I N 0.930 121.489 120.570 -0.019 0.000 2.474 374 I HA 0.552 4.724 4.170 0.002 0.000 0.287 374 I C 1.331 177.382 176.117 -0.111 0.000 1.048 374 I CA 0.605 61.875 61.300 -0.049 0.000 1.383 374 I CB -0.230 37.747 38.000 -0.039 0.000 1.412 374 I HN 0.766 nan 8.210 nan 0.000 0.531 375 G N 5.988 114.727 108.800 -0.102 0.000 2.359 375 G HA2 -0.018 3.943 3.960 0.002 0.000 0.303 375 G HA3 -0.018 3.943 3.960 0.002 0.000 0.303 375 G C -1.202 173.625 174.900 -0.123 0.000 1.293 375 G CA -0.966 44.051 45.100 -0.138 0.000 0.964 375 G HN 0.498 nan 8.290 nan 0.000 0.531 376 E N 0.766 120.878 120.200 -0.146 0.000 2.217 376 E HA 0.322 4.673 4.350 0.002 0.000 0.279 376 E C 0.315 176.844 176.600 -0.119 0.000 1.068 376 E CA -0.195 56.126 56.400 -0.132 0.000 0.882 376 E CB 0.755 30.364 29.700 -0.152 0.000 1.039 376 E HN 0.371 nan 8.360 nan 0.000 0.418 377 R N 2.118 122.563 120.500 -0.092 0.000 2.351 377 R HA 0.150 4.491 4.340 0.002 0.000 0.318 377 R C -0.133 176.121 176.300 -0.076 0.000 1.055 377 R CA -0.212 55.850 56.100 -0.063 0.000 0.968 377 R CB 0.224 30.494 30.300 -0.049 0.000 0.974 377 R HN 0.318 nan 8.270 nan 0.000 0.439 378 V N 0.993 120.887 119.914 -0.034 0.000 2.925 378 V HA 0.606 4.727 4.120 0.002 0.000 0.311 378 V C -0.272 175.818 176.094 -0.006 0.000 1.104 378 V CA -1.110 61.183 62.300 -0.011 0.000 0.954 378 V CB 2.098 33.977 31.823 0.095 0.000 1.022 378 V HN 0.557 nan 8.190 nan 0.000 0.427 379 I N 3.104 123.651 120.570 -0.039 0.000 2.412 379 I HA 0.653 4.824 4.170 0.002 0.000 0.296 379 I C -0.645 175.392 176.117 -0.135 0.000 0.987 379 I CA -0.929 60.300 61.300 -0.119 0.000 1.180 379 I CB 2.061 39.969 38.000 -0.153 0.000 1.340 379 I HN 0.489 nan 8.210 nan 0.000 0.455 380 V N 5.804 125.507 119.914 -0.351 0.000 2.540 380 V HA 0.507 4.628 4.120 0.002 0.000 0.302 380 V C -0.622 175.285 176.094 -0.311 0.000 1.035 380 V CA -0.533 61.591 62.300 -0.294 0.000 0.873 380 V CB 1.593 33.112 31.823 -0.507 0.000 0.992 380 V HN 0.924 nan 8.190 nan 0.000 0.428 381 H N 1.777 120.583 119.070 -0.440 0.000 3.008 381 H HA 0.966 5.523 4.556 0.002 0.000 0.354 381 H C -0.248 174.551 175.328 -0.882 0.000 1.252 381 H CA -0.482 55.051 56.048 -0.858 0.000 1.117 381 H CB 2.501 31.913 29.762 -0.585 0.000 1.857 381 H HN 0.971 nan 8.280 nan 0.000 0.547 382 G N -0.211 107.723 108.800 -1.444 0.000 2.335 382 G HA2 0.315 4.276 3.960 0.002 0.000 0.291 382 G HA3 0.315 4.276 3.960 0.002 0.000 0.291 382 G C -2.427 172.012 174.900 -0.768 0.000 1.261 382 G CA -1.021 43.575 45.100 -0.841 0.000 0.871 382 G HN 0.499 nan 8.290 nan 0.000 0.491 383 Y N -1.094 119.154 120.300 -0.087 0.000 2.462 383 Y HA 0.624 5.176 4.550 0.002 0.000 0.346 383 Y C 0.071 175.999 175.900 0.047 0.000 0.976 383 Y CA -0.853 57.276 58.100 0.047 0.000 1.044 383 Y CB 2.698 41.172 38.460 0.022 0.000 1.230 383 Y HN 0.348 nan 8.280 nan 0.000 0.455 384 V N 4.431 124.478 119.914 0.221 0.000 2.398 384 V HA 0.625 4.746 4.120 0.002 0.000 0.286 384 V C -0.233 175.927 176.094 0.111 0.000 1.026 384 V CA -0.891 61.469 62.300 0.100 0.000 0.868 384 V CB 1.307 33.167 31.823 0.061 0.000 0.982 384 V HN 0.748 nan 8.190 nan 0.000 0.443 385 R N 2.040 122.576 120.500 0.060 0.000 2.867 385 R HA 0.573 4.914 4.340 0.002 0.000 0.268 385 R C -1.314 175.005 176.300 0.031 0.000 1.014 385 R CA -0.969 55.163 56.100 0.053 0.000 0.946 385 R CB 2.050 32.367 30.300 0.028 0.000 1.208 385 R HN 0.861 nan 8.270 nan 0.000 0.477 386 D N -0.731 119.692 120.400 0.039 0.000 2.466 386 D HA -0.039 4.602 4.640 0.002 0.000 0.262 386 D C 0.740 177.005 176.300 -0.058 0.000 1.177 386 D CA -0.621 53.392 54.000 0.021 0.000 1.035 386 D CB 0.504 41.351 40.800 0.077 0.000 1.105 386 D HN 0.572 nan 8.370 nan 0.000 0.551 387 Q N -0.939 118.747 119.800 -0.189 0.000 2.439 387 Q HA -0.097 4.245 4.340 0.002 0.000 0.211 387 Q C 0.362 176.075 176.000 -0.478 0.000 0.978 387 Q CA 1.024 56.613 55.803 -0.356 0.000 0.897 387 Q CB -0.427 28.026 28.738 -0.475 0.000 0.956 387 Q HN 0.433 nan 8.270 nan 0.000 0.483 388 F N 0.310 120.291 119.950 0.052 0.000 2.693 388 F HA 0.400 4.929 4.527 0.002 0.000 0.303 388 F C 1.490 177.316 175.800 0.043 0.000 1.097 388 F CA 0.121 58.153 58.000 0.055 0.000 1.330 388 F CB 0.682 39.728 39.000 0.076 0.000 1.067 388 F HN 0.248 nan 8.300 nan 0.000 0.565 389 G N 0.759 109.620 108.800 0.101 0.000 2.159 389 G HA2 -0.312 3.649 3.960 0.002 0.000 0.256 389 G HA3 -0.312 3.649 3.960 0.002 0.000 0.256 389 G C 0.488 175.437 174.900 0.082 0.000 0.977 389 G CA -0.389 44.752 45.100 0.069 0.000 0.652 389 G HN 0.365 nan 8.290 nan 0.000 0.531 390 R N 1.012 121.584 120.500 0.120 0.000 2.441 390 R HA 0.459 4.800 4.340 0.002 0.000 0.284 390 R C -2.360 173.990 176.300 0.083 0.000 1.070 390 R CA -1.685 54.479 56.100 0.106 0.000 1.047 390 R CB 0.588 30.963 30.300 0.125 0.000 1.016 390 R HN 0.121 nan 8.270 nan 0.000 0.477 391 P HA -0.012 nan 4.420 nan 0.000 0.269 391 P C -0.571 176.785 177.300 0.094 0.000 1.209 391 P CA -0.142 63.020 63.100 0.103 0.000 0.776 391 P CB 0.567 32.338 31.700 0.118 0.000 0.876 392 V N 4.419 124.394 119.914 0.102 0.000 2.318 392 V HA 0.171 4.292 4.120 0.002 0.000 0.271 392 V C 0.639 176.794 176.094 0.101 0.000 1.030 392 V CA -0.294 62.058 62.300 0.088 0.000 0.844 392 V CB 0.077 31.947 31.823 0.078 0.000 1.015 392 V HN 0.424 nan 8.190 nan 0.000 0.460 393 K N 4.354 124.811 120.400 0.095 0.000 2.172 393 K HA 0.387 4.708 4.320 0.002 0.000 0.276 393 K C 0.440 177.104 176.600 0.106 0.000 1.013 393 K CA -0.530 55.818 56.287 0.101 0.000 0.913 393 K CB 0.460 33.017 32.500 0.095 0.000 1.055 393 K HN 0.636 nan 8.250 nan 0.000 0.461 394 N N -0.089 118.671 118.700 0.100 0.000 2.721 394 N HA -0.207 4.534 4.740 0.002 0.000 0.249 394 N C -0.850 174.737 175.510 0.128 0.000 1.072 394 N CA 0.992 54.104 53.050 0.103 0.000 0.710 394 N CB -1.164 37.397 38.487 0.123 0.000 0.993 394 N HN 0.729 nan 8.380 nan 0.000 0.547 395 A N 0.171 123.056 122.820 0.108 0.000 2.327 395 A HA 0.552 4.873 4.320 0.002 0.000 0.283 395 A C 0.473 178.118 177.584 0.102 0.000 1.127 395 A CA -0.539 51.566 52.037 0.113 0.000 0.810 395 A CB 0.759 19.808 19.000 0.082 0.000 1.066 395 A HN 0.300 nan 8.150 nan 0.000 0.492 396 L N 3.485 124.781 121.223 0.122 0.000 2.281 396 L HA 0.507 4.848 4.340 0.002 0.000 0.285 396 L C -0.611 176.278 176.870 0.032 0.000 1.074 396 L CA 0.298 55.178 54.840 0.066 0.000 0.817 396 L CB 0.877 42.887 42.059 -0.082 0.000 1.168 396 L HN 0.362 nan 8.230 nan 0.000 0.434 397 V N 5.277 125.209 119.914 0.029 0.000 2.384 397 V HA 0.486 4.607 4.120 0.002 0.000 0.287 397 V C -0.215 175.883 176.094 0.007 0.000 1.020 397 V CA -0.666 61.631 62.300 -0.004 0.000 0.850 397 V CB 1.327 33.080 31.823 -0.117 0.000 0.987 397 V HN 0.760 nan 8.190 nan 0.000 0.436 398 E N 3.079 123.310 120.200 0.051 0.000 2.199 398 E HA 0.714 5.065 4.350 0.002 0.000 0.269 398 E C -0.961 175.746 176.600 0.178 0.000 0.899 398 E CA -0.642 55.797 56.400 0.066 0.000 0.772 398 E CB 2.711 32.441 29.700 0.049 0.000 1.155 398 E HN 0.632 nan 8.360 nan 0.000 0.408 399 V N -0.134 119.839 119.914 0.099 0.000 3.040 399 V HA 0.880 5.001 4.120 0.002 0.000 0.312 399 V C -1.491 174.764 176.094 0.268 0.000 1.115 399 V CA -0.863 61.490 62.300 0.088 0.000 0.998 399 V CB 1.071 32.720 31.823 -0.290 0.000 1.042 399 V HN 0.872 nan 8.190 nan 0.000 0.433 400 W N 2.555 123.836 121.300 -0.031 0.000 3.213 400 W HA 0.861 5.522 4.660 0.003 0.000 0.318 400 W C -1.218 175.366 176.519 0.107 0.000 1.248 400 W CA -0.362 56.982 57.345 -0.001 0.000 1.187 400 W CB 1.094 30.532 29.460 -0.036 0.000 1.403 400 W HN 1.090 nan 8.180 nan 0.000 0.556 401 Q N 1.531 121.475 119.800 0.240 0.000 2.756 401 Q HA 0.731 5.072 4.340 0.002 0.000 0.295 401 Q C -1.387 174.572 176.000 -0.069 0.000 0.903 401 Q CA -1.167 54.670 55.803 0.057 0.000 0.768 401 Q CB 1.385 30.090 28.738 -0.055 0.000 1.472 401 Q HN 1.016 nan 8.270 nan 0.000 0.416 402 A N 0.832 123.252 122.820 -0.666 0.000 2.287 402 A HA 0.424 4.745 4.320 0.002 0.000 0.273 402 A C -0.009 177.422 177.584 -0.255 0.000 1.091 402 A CA -0.022 51.511 52.037 -0.839 0.000 0.817 402 A CB -0.075 18.245 19.000 -1.134 0.000 1.069 402 A HN 0.861 nan 8.150 nan 0.000 0.492 403 N N -0.464 118.141 118.700 -0.158 0.000 2.381 403 N HA 0.388 5.129 4.740 0.002 0.000 0.289 403 N C 0.975 176.303 175.510 -0.303 0.000 1.288 403 N CA -0.092 52.787 53.050 -0.286 0.000 0.960 403 N CB 0.643 39.065 38.487 -0.109 0.000 1.116 403 N HN 0.496 nan 8.380 nan 0.000 0.557 404 A N -0.371 122.251 122.820 -0.329 0.000 2.121 404 A HA -0.050 4.271 4.320 0.002 0.000 0.218 404 A C 1.830 179.355 177.584 -0.098 0.000 1.154 404 A CA 0.951 52.852 52.037 -0.226 0.000 0.679 404 A CB -0.684 18.187 19.000 -0.215 0.000 0.795 404 A HN 0.637 nan 8.150 nan 0.000 0.458 405 S N -1.617 114.057 115.700 -0.044 0.000 2.558 405 S HA 0.355 4.826 4.470 0.002 0.000 0.217 405 S C 1.376 176.090 174.600 0.190 0.000 0.975 405 S CA 0.678 58.916 58.200 0.063 0.000 0.912 405 S CB 0.150 63.380 63.200 0.051 0.000 0.776 405 S HN 1.579 nan 8.310 nan 0.000 0.526 406 G N 1.852 110.705 108.800 0.089 0.000 2.132 406 G HA2 -0.253 3.708 3.960 0.002 0.000 0.234 406 G HA3 -0.253 3.708 3.960 0.002 0.000 0.234 406 G C -0.008 175.012 174.900 0.201 0.000 0.989 406 G CA -0.101 45.078 45.100 0.132 0.000 0.676 406 G HN 0.450 nan 8.290 nan 0.000 0.522 407 R N -0.151 120.433 120.500 0.139 0.000 2.346 407 R HA 0.690 5.031 4.340 0.002 0.000 0.311 407 R C -0.524 175.800 176.300 0.040 0.000 0.983 407 R CA -0.845 55.379 56.100 0.208 0.000 0.880 407 R CB 0.316 30.735 30.300 0.200 0.000 1.100 407 R HN 0.148 nan 8.270 nan 0.000 0.453 408 Y N 2.188 122.571 120.300 0.140 0.000 2.352 408 Y HA 0.367 4.918 4.550 0.002 0.000 0.326 408 Y C 0.699 176.661 175.900 0.104 0.000 1.166 408 Y CA -0.438 57.711 58.100 0.081 0.000 1.182 408 Y CB 1.323 39.779 38.460 -0.006 0.000 1.216 408 Y HN 0.397 nan 8.280 nan 0.000 0.474 409 R N 3.959 124.608 120.500 0.249 0.000 2.608 409 R HA 0.155 4.496 4.340 0.002 0.000 0.277 409 R C -1.351 175.040 176.300 0.151 0.000 1.341 409 R CA 0.095 56.271 56.100 0.128 0.000 1.199 409 R CB -0.465 29.827 30.300 -0.013 0.000 1.156 409 R HN 0.719 nan 8.270 nan 0.000 0.558 410 H N 3.175 122.280 119.070 0.058 0.000 3.038 410 H HA 0.210 4.768 4.556 0.002 0.000 0.362 410 H C -2.244 173.093 175.328 0.016 0.000 1.167 410 H CA -1.718 54.333 56.048 0.005 0.000 1.197 410 H CB 2.599 32.345 29.762 -0.027 0.000 1.840 410 H HN 0.251 nan 8.280 nan 0.000 0.540 411 P HA -0.057 nan 4.420 nan 0.000 0.218 411 P C 0.338 177.729 177.300 0.151 0.000 1.148 411 P CA 1.312 64.412 63.100 -0.001 0.000 0.822 411 P CB 0.265 31.901 31.700 -0.107 0.000 0.784 412 N N -0.986 117.936 118.700 0.370 0.000 2.383 412 N HA -0.021 4.720 4.740 0.002 0.000 0.192 412 N C 0.066 175.674 175.510 0.164 0.000 1.141 412 N CA -0.106 53.075 53.050 0.219 0.000 0.851 412 N CB -0.114 38.469 38.487 0.159 0.000 0.976 412 N HN 0.089 nan 8.380 nan 0.000 0.465 413 D N 0.870 121.391 120.400 0.203 0.000 2.349 413 D HA 0.121 4.762 4.640 0.002 0.000 0.232 413 D C -0.106 176.320 176.300 0.210 0.000 1.071 413 D CA -0.234 53.898 54.000 0.220 0.000 0.832 413 D CB 0.867 41.840 40.800 0.290 0.000 1.086 413 D HN -0.071 nan 8.370 nan 0.000 0.504 414 Q N 3.135 123.054 119.800 0.198 0.000 2.157 414 Q HA 0.025 4.367 4.340 0.002 0.000 0.229 414 Q C -0.400 175.719 176.000 0.198 0.000 0.827 414 Q CA -0.616 55.285 55.803 0.163 0.000 1.055 414 Q CB 0.126 28.933 28.738 0.114 0.000 1.157 414 Q HN 0.547 nan 8.270 nan 0.000 0.482 415 Y N 0.679 121.036 120.300 0.095 0.000 2.480 415 Y HA -0.039 4.512 4.550 0.002 0.000 0.338 415 Y C 1.364 177.301 175.900 0.062 0.000 1.220 415 Y CA -0.068 58.070 58.100 0.064 0.000 1.430 415 Y CB 0.539 39.044 38.460 0.075 0.000 1.311 415 Y HN 0.177 nan 8.280 nan 0.000 0.575 416 I N 3.344 123.683 120.570 -0.384 0.000 2.756 416 I HA -0.004 4.167 4.170 0.002 0.000 0.262 416 I C 1.117 176.862 176.117 -0.619 0.000 1.225 416 I CA 0.796 61.847 61.300 -0.415 0.000 1.472 416 I CB -0.680 37.178 38.000 -0.236 0.000 1.094 416 I HN 0.852 nan 8.210 nan 0.000 0.454 417 G N 1.345 109.366 108.800 -1.298 0.000 2.353 417 G HA2 0.314 4.275 3.960 0.002 0.000 0.239 417 G HA3 0.314 4.275 3.960 0.002 0.000 0.239 417 G C 0.099 174.867 174.900 -0.220 0.000 1.295 417 G CA 0.124 44.857 45.100 -0.611 0.000 0.884 417 G HN 0.493 nan 8.290 nan 0.000 0.537 418 A N 4.050 126.803 122.820 -0.111 0.000 2.462 418 A HA 0.483 4.804 4.320 0.002 0.000 0.243 418 A C 0.834 178.421 177.584 0.005 0.000 1.076 418 A CA -0.212 51.799 52.037 -0.044 0.000 0.773 418 A CB 0.240 19.222 19.000 -0.029 0.000 1.010 418 A HN 0.628 nan 8.150 nan 0.000 0.493 419 M N 1.628 121.245 119.600 0.029 0.000 2.241 419 M HA 0.147 4.629 4.480 0.002 0.000 0.335 419 M C -0.248 176.093 176.300 0.068 0.000 1.122 419 M CA 0.051 55.389 55.300 0.064 0.000 1.164 419 M CB 0.774 33.417 32.600 0.073 0.000 1.459 419 M HN 0.752 nan 8.290 nan 0.000 0.461 420 D N 4.064 124.527 120.400 0.106 0.000 2.440 420 D HA 0.320 4.961 4.640 0.002 0.000 0.239 420 D C -1.778 174.627 176.300 0.176 0.000 1.084 420 D CA -1.729 52.343 54.000 0.120 0.000 0.843 420 D CB 1.745 42.624 40.800 0.131 0.000 1.097 420 D HN 0.224 nan 8.370 nan 0.000 0.531 421 P HA -0.097 nan 4.420 nan 0.000 0.223 421 P C 0.087 177.516 177.300 0.215 0.000 1.144 421 P CA 0.877 64.074 63.100 0.162 0.000 0.783 421 P CB 0.346 32.101 31.700 0.092 0.000 0.771 422 N N -2.103 116.733 118.700 0.227 0.000 2.214 422 N HA 0.162 4.903 4.740 0.002 0.000 0.214 422 N C -0.586 175.166 175.510 0.404 0.000 1.132 422 N CA -0.322 52.879 53.050 0.253 0.000 0.856 422 N CB 0.072 38.654 38.487 0.158 0.000 1.020 422 N HN 0.057 nan 8.380 nan 0.000 0.509 423 F N -0.551 119.537 119.950 0.231 0.000 2.529 423 F HA 0.586 5.114 4.527 0.002 0.000 0.320 423 F C 0.952 176.692 175.800 -0.100 0.000 1.118 423 F CA -0.887 57.184 58.000 0.118 0.000 0.915 423 F CB 1.568 40.590 39.000 0.037 0.000 1.161 423 F HN -0.100 nan 8.300 nan 0.000 0.445 424 G N 1.585 109.814 108.800 -0.952 0.000 2.645 424 G HA2 0.370 4.332 3.960 0.002 0.000 0.207 424 G HA3 0.370 4.332 3.960 0.002 0.000 0.207 424 G C 0.979 175.399 174.900 -0.800 0.000 1.145 424 G CA 0.300 44.719 45.100 -1.136 0.000 0.831 424 G HN 1.704 nan 8.290 nan 0.000 0.563 425 G N -1.429 106.710 108.800 -1.102 0.000 2.148 425 G HA2 -0.119 3.842 3.960 0.002 0.000 0.203 425 G HA3 -0.119 3.842 3.960 0.002 0.000 0.203 425 G C 0.298 175.101 174.900 -0.162 0.000 0.993 425 G CA 0.477 45.271 45.100 -0.510 0.000 0.661 425 G HN 1.604 nan 8.290 nan 0.000 0.518 426 C N -0.791 118.380 119.300 -0.214 0.000 2.898 426 C HA 1.077 5.538 4.460 0.002 0.000 0.304 426 C C 0.616 175.546 174.990 -0.100 0.000 1.237 426 C CA 0.050 59.022 59.018 -0.077 0.000 1.529 426 C CB 1.654 29.353 27.740 -0.069 0.000 2.021 426 C HN 1.844 nan 8.230 nan 0.000 0.474 427 G N 1.614 110.365 108.800 -0.082 0.000 2.649 427 G HA2 0.936 4.897 3.960 0.002 0.000 0.290 427 G HA3 0.936 4.897 3.960 0.002 0.000 0.290 427 G C -1.669 173.178 174.900 -0.088 0.000 1.426 427 G CA -0.860 44.186 45.100 -0.090 0.000 0.794 427 G HN 1.345 nan 8.290 nan 0.000 0.483 428 R N -1.562 118.918 120.500 -0.033 0.000 2.712 428 R HA 0.788 5.129 4.340 0.002 0.000 0.272 428 R C -0.859 175.544 176.300 0.172 0.000 1.032 428 R CA -1.011 55.107 56.100 0.029 0.000 0.874 428 R CB 1.605 31.901 30.300 -0.008 0.000 1.256 428 R HN 1.104 nan 8.270 nan 0.000 0.468 429 M N 0.357 120.090 119.600 0.220 0.000 2.895 429 M HA 0.439 4.920 4.480 0.002 0.000 0.271 429 M C -1.978 174.371 176.300 0.081 0.000 1.174 429 M CA -1.057 54.350 55.300 0.180 0.000 0.816 429 M CB 1.861 34.547 32.600 0.143 0.000 1.647 429 M HN 0.552 nan 8.290 nan 0.000 0.506 430 L N 1.884 123.065 121.223 -0.070 0.000 2.329 430 L HA 0.586 4.927 4.340 0.002 0.000 0.279 430 L C 0.494 177.373 176.870 0.015 0.000 1.014 430 L CA -0.791 54.010 54.840 -0.065 0.000 0.814 430 L CB 2.301 44.236 42.059 -0.206 0.000 1.257 430 L HN 0.955 nan 8.230 nan 0.000 0.424 431 T N -2.090 112.499 114.554 0.058 0.000 2.900 431 T HA 0.177 4.529 4.350 0.002 0.000 0.307 431 T C -0.109 174.646 174.700 0.092 0.000 1.065 431 T CA -0.941 61.216 62.100 0.096 0.000 1.105 431 T CB 1.018 69.953 68.868 0.113 0.000 0.979 431 T HN 0.623 nan 8.240 nan 0.000 0.544 432 D N 0.418 120.892 120.400 0.123 0.000 2.440 432 D HA 0.131 4.772 4.640 0.002 0.000 0.269 432 D C 0.611 176.982 176.300 0.118 0.000 1.249 432 D CA -0.761 53.308 54.000 0.116 0.000 1.055 432 D CB 0.036 40.921 40.800 0.141 0.000 1.104 432 D HN 0.448 nan 8.370 nan 0.000 0.561 433 D N -1.151 119.311 120.400 0.102 0.000 2.350 433 D HA -0.082 4.559 4.640 0.002 0.000 0.216 433 D C 0.531 176.902 176.300 0.118 0.000 0.968 433 D CA 0.564 54.623 54.000 0.098 0.000 0.894 433 D CB -0.121 40.724 40.800 0.076 0.000 0.909 433 D HN 0.321 nan 8.370 nan 0.000 0.520 434 N N -0.270 118.523 118.700 0.155 0.000 2.236 434 N HA 0.088 4.829 4.740 0.002 0.000 0.196 434 N C 1.283 176.970 175.510 0.294 0.000 1.114 434 N CA 0.520 53.691 53.050 0.202 0.000 0.859 434 N CB 1.309 39.935 38.487 0.231 0.000 0.982 434 N HN 0.175 nan 8.380 nan 0.000 0.493 435 G N 0.739 109.683 108.800 0.240 0.000 2.143 435 G HA2 -0.316 3.645 3.960 0.002 0.000 0.249 435 G HA3 -0.316 3.645 3.960 0.002 0.000 0.249 435 G C -0.175 174.874 174.900 0.247 0.000 0.981 435 G CA 0.057 45.302 45.100 0.243 0.000 0.665 435 G HN 0.458 nan 8.290 nan 0.000 0.528 436 Y N 1.229 121.531 120.300 0.003 0.000 2.309 436 Y HA 0.578 5.128 4.550 0.001 0.000 0.327 436 Y C 0.320 176.163 175.900 -0.096 0.000 1.172 436 Y CA -0.815 57.102 58.100 -0.305 0.000 1.280 436 Y CB 0.468 38.694 38.460 -0.389 0.000 1.234 436 Y HN 0.554 nan 8.280 nan 0.000 0.512 437 Y N 3.426 123.238 120.300 -0.814 0.000 2.553 437 Y HA 0.742 5.293 4.550 0.001 0.000 0.347 437 Y C -2.041 173.428 175.900 -0.717 0.000 1.019 437 Y CA -1.753 56.032 58.100 -0.525 0.000 1.032 437 Y CB 1.225 39.563 38.460 -0.203 0.000 1.284 437 Y HN 0.558 nan 8.280 nan 0.000 0.466 438 V N 4.930 124.677 119.914 -0.278 0.000 2.924 438 V HA 0.788 4.909 4.120 0.002 0.000 0.300 438 V C -2.017 174.200 176.094 0.206 0.000 1.227 438 V CA -0.874 61.307 62.300 -0.198 0.000 0.954 438 V CB 1.571 33.271 31.823 -0.205 0.000 1.055 438 V HN 1.126 nan 8.190 nan 0.000 0.429 439 F N 4.045 124.041 119.950 0.077 0.000 2.685 439 F HA 0.889 5.417 4.527 0.002 0.000 0.315 439 F C -0.911 174.959 175.800 0.117 0.000 1.126 439 F CA -1.066 57.006 58.000 0.121 0.000 0.950 439 F CB 1.654 40.758 39.000 0.172 0.000 1.360 439 F HN 0.732 nan 8.300 nan 0.000 0.469 440 R N 0.913 121.602 120.500 0.314 0.000 2.807 440 R HA 0.809 5.150 4.340 0.002 0.000 0.276 440 R C -1.530 174.959 176.300 0.315 0.000 0.979 440 R CA -0.180 56.016 56.100 0.159 0.000 0.928 440 R CB 2.321 32.694 30.300 0.122 0.000 1.191 440 R HN 1.113 nan 8.270 nan 0.000 0.471 441 T N 1.896 116.593 114.554 0.238 0.000 2.653 441 T HA 0.396 4.747 4.350 0.002 0.000 0.306 441 T C -1.654 173.145 174.700 0.165 0.000 1.426 441 T CA -0.645 61.649 62.100 0.324 0.000 1.008 441 T CB 0.894 70.045 68.868 0.472 0.000 1.692 441 T HN 0.352 nan 8.240 nan 0.000 0.483 442 I N 2.734 123.360 120.570 0.094 0.000 2.359 442 I HA 0.404 4.575 4.170 0.002 0.000 0.294 442 I C 0.484 176.477 176.117 -0.207 0.000 0.987 442 I CA -0.666 60.528 61.300 -0.176 0.000 1.225 442 I CB 1.331 38.993 38.000 -0.564 0.000 1.366 442 I HN 0.668 nan 8.210 nan 0.000 0.466 443 K N 8.658 128.911 120.400 -0.246 0.000 2.447 443 K HA 0.160 4.481 4.320 0.002 0.000 0.281 443 K C -2.216 174.164 176.600 -0.367 0.000 1.031 443 K CA -0.902 55.149 56.287 -0.392 0.000 1.019 443 K CB 0.499 32.689 32.500 -0.516 0.000 0.918 443 K HN 0.320 nan 8.250 nan 0.000 0.476 444 P HA 0.091 nan 4.420 nan 0.000 0.274 444 P C -0.309 176.850 177.300 -0.234 0.000 1.237 444 P CA -0.406 62.520 63.100 -0.291 0.000 0.793 444 P CB 1.015 32.535 31.700 -0.300 0.000 0.977 445 G N 1.602 110.306 108.800 -0.160 0.000 2.476 445 G HA2 0.461 4.422 3.960 0.002 0.000 0.286 445 G HA3 0.461 4.422 3.960 0.002 0.000 0.286 445 G C -2.639 172.285 174.900 0.041 0.000 1.177 445 G CA -1.514 43.560 45.100 -0.044 0.000 0.870 445 G HN 0.316 nan 8.290 nan 0.000 0.528 446 P HA 0.065 nan 4.420 nan 0.000 0.267 446 P C -1.153 176.369 177.300 0.370 0.000 1.200 446 P CA 0.204 63.480 63.100 0.292 0.000 0.772 446 P CB 0.345 32.236 31.700 0.318 0.000 0.855 447 Y N 4.836 125.266 120.300 0.216 0.000 2.328 447 Y HA 0.491 5.042 4.550 0.002 0.000 0.336 447 Y C -2.662 173.166 175.900 -0.120 0.000 0.960 447 Y CA -2.981 55.137 58.100 0.029 0.000 1.134 447 Y CB 1.453 39.989 38.460 0.127 0.000 1.166 447 Y HN 0.274 nan 8.280 nan 0.000 0.464 448 P HA 0.223 nan 4.420 nan 0.000 0.282 448 P C -1.181 175.441 177.300 -1.130 0.000 1.249 448 P CA 0.071 62.208 63.100 -1.605 0.000 0.806 448 P CB 1.181 31.508 31.700 -2.289 0.000 0.984 449 W N 1.729 122.439 121.300 -0.984 0.000 3.005 449 W HA 0.487 5.148 4.660 0.001 0.000 0.343 449 W C -1.638 174.677 176.519 -0.340 0.000 1.243 449 W CA -1.195 55.770 57.345 -0.634 0.000 1.186 449 W CB 0.766 29.933 29.460 -0.488 0.000 1.453 449 W HN 0.317 nan 8.180 nan 0.000 0.575 450 R N 2.644 123.097 120.500 -0.079 0.000 2.280 450 R HA 0.209 4.550 4.340 0.002 0.000 0.326 450 R C -0.187 175.968 176.300 -0.242 0.000 1.080 450 R CA 0.193 56.170 56.100 -0.205 0.000 1.002 450 R CB 0.194 30.444 30.300 -0.083 0.000 1.136 450 R HN 0.592 nan 8.270 nan 0.000 0.509 451 N N 2.268 120.609 118.700 -0.599 0.000 2.831 451 N HA 0.156 4.897 4.740 0.002 0.000 0.233 451 N C -0.284 175.035 175.510 -0.318 0.000 1.031 451 N CA 0.323 53.066 53.050 -0.511 0.000 1.198 451 N CB 0.567 38.447 38.487 -1.011 0.000 1.595 451 N HN 0.305 nan 8.380 nan 0.000 0.588 452 R N -0.047 120.240 120.500 -0.356 0.000 2.553 452 R HA 0.297 4.639 4.340 0.002 0.000 0.263 452 R C 1.203 177.360 176.300 -0.239 0.000 1.066 452 R CA -0.293 55.677 56.100 -0.217 0.000 1.135 452 R CB 0.637 30.834 30.300 -0.172 0.000 1.148 452 R HN 0.345 nan 8.270 nan 0.000 0.558 453 I N -0.887 119.590 120.570 -0.154 0.000 2.493 453 I HA -0.113 4.058 4.170 0.002 0.000 0.254 453 I C 1.055 177.075 176.117 -0.162 0.000 1.160 453 I CA 1.263 62.476 61.300 -0.145 0.000 1.445 453 I CB -0.435 37.518 38.000 -0.078 0.000 1.086 453 I HN 0.366 nan 8.210 nan 0.000 0.433 454 N N 1.366 119.995 118.700 -0.118 0.000 2.671 454 N HA 0.123 4.864 4.740 0.002 0.000 0.303 454 N C -0.438 175.057 175.510 -0.025 0.000 1.351 454 N CA -0.080 52.960 53.050 -0.016 0.000 0.991 454 N CB -0.174 38.366 38.487 0.088 0.000 1.307 454 N HN 0.272 nan 8.380 nan 0.000 0.512 455 E N -0.225 119.780 120.200 -0.324 0.000 2.313 455 E HA 0.272 4.623 4.350 0.002 0.000 0.276 455 E C -1.216 175.156 176.600 -0.379 0.000 1.031 455 E CA -0.104 56.040 56.400 -0.428 0.000 0.857 455 E CB 0.575 29.625 29.700 -1.084 0.000 1.040 455 E HN 0.126 nan 8.360 nan 0.000 0.408 456 W N 2.093 123.346 121.300 -0.078 0.000 2.781 456 W HA 0.410 5.071 4.660 0.002 0.000 0.333 456 W C -0.442 176.233 176.519 0.261 0.000 1.047 456 W CA -0.517 56.883 57.345 0.092 0.000 1.236 456 W CB 1.845 31.319 29.460 0.023 0.000 1.394 456 W HN 0.271 nan 8.180 nan 0.000 0.466 457 S N 4.408 120.460 115.700 0.586 0.000 2.616 457 S HA 0.545 5.016 4.470 0.002 0.000 0.277 457 S C -2.143 172.710 174.600 0.421 0.000 1.234 457 S CA -1.120 57.365 58.200 0.475 0.000 1.028 457 S CB 1.057 64.492 63.200 0.392 0.000 0.988 457 S HN 0.131 nan 8.310 nan 0.000 0.522 458 P HA 0.208 nan 4.420 nan 0.000 0.274 458 P C -1.028 176.539 177.300 0.445 0.000 1.256 458 P CA -0.490 62.798 63.100 0.314 0.000 0.795 458 P CB 0.235 32.052 31.700 0.196 0.000 1.038 459 A N 1.954 124.966 122.820 0.320 0.000 2.546 459 A HA 0.302 4.624 4.320 0.002 0.000 0.243 459 A C 0.567 178.343 177.584 0.321 0.000 1.063 459 A CA 0.502 52.672 52.037 0.221 0.000 0.757 459 A CB -0.814 18.233 19.000 0.077 0.000 0.991 459 A HN 0.838 nan 8.150 nan 0.000 0.503 460 H N -0.284 118.789 119.070 0.005 0.000 3.014 460 H HA 0.631 5.188 4.556 0.002 0.000 0.337 460 H C -1.878 173.136 175.328 -0.524 0.000 1.320 460 H CA -1.193 54.646 56.048 -0.348 0.000 1.128 460 H CB 0.963 30.348 29.762 -0.628 0.000 1.862 460 H HN 0.452 nan 8.280 nan 0.000 0.536 461 I N 2.488 122.512 120.570 -0.910 0.000 2.436 461 I HA 0.185 4.356 4.170 0.002 0.000 0.289 461 I C -0.009 175.549 176.117 -0.931 0.000 1.010 461 I CA -0.676 60.094 61.300 -0.883 0.000 1.098 461 I CB 1.610 39.046 38.000 -0.940 0.000 1.266 461 I HN 0.429 nan 8.210 nan 0.000 0.434 462 H N 6.302 124.862 119.070 -0.850 0.000 2.629 462 H HA 0.396 4.953 4.556 0.002 0.000 0.357 462 H C -0.801 173.955 175.328 -0.952 0.000 1.121 462 H CA 0.375 55.693 56.048 -1.216 0.000 1.406 462 H CB 1.292 29.552 29.762 -2.503 0.000 1.456 462 H HN 0.463 nan 8.280 nan 0.000 0.579 463 F N -0.678 118.900 119.950 -0.620 0.000 2.626 463 F HA 0.533 5.061 4.527 0.001 0.000 0.311 463 F C -0.715 175.088 175.800 0.005 0.000 1.088 463 F CA -1.068 56.795 58.000 -0.228 0.000 0.949 463 F CB 1.720 40.675 39.000 -0.075 0.000 1.322 463 F HN 0.360 nan 8.300 nan 0.000 0.461 464 S N 1.800 117.715 115.700 0.358 0.000 2.541 464 S HA 0.840 5.311 4.470 0.002 0.000 0.280 464 S C -1.914 172.810 174.600 0.207 0.000 1.112 464 S CA -0.485 57.854 58.200 0.233 0.000 0.925 464 S CB 1.410 64.754 63.200 0.241 0.000 1.067 464 S HN 0.723 nan 8.310 nan 0.000 0.479 465 L N 4.324 125.631 121.223 0.140 0.000 2.385 465 L HA 0.664 5.005 4.340 0.002 0.000 0.273 465 L C -0.842 176.054 176.870 0.044 0.000 0.990 465 L CA -0.227 54.670 54.840 0.095 0.000 0.821 465 L CB 1.892 44.015 42.059 0.108 0.000 1.279 465 L HN 0.662 nan 8.230 nan 0.000 0.412 466 I N 2.600 123.213 120.570 0.071 0.000 2.410 466 I HA 0.704 4.875 4.170 0.002 0.000 0.286 466 I C 0.154 176.357 176.117 0.143 0.000 1.009 466 I CA -0.164 61.209 61.300 0.123 0.000 1.111 466 I CB 1.770 39.919 38.000 0.247 0.000 1.262 466 I HN 0.807 nan 8.210 nan 0.000 0.443 467 A N 4.837 127.716 122.820 0.099 0.000 3.251 467 A HA 0.400 4.721 4.320 0.002 0.000 0.194 467 A C 0.818 178.438 177.584 0.060 0.000 1.365 467 A CA -0.026 52.061 52.037 0.083 0.000 1.543 467 A CB 0.266 19.299 19.000 0.055 0.000 1.626 467 A HN 0.602 nan 8.150 nan 0.000 0.563 468 D N -0.243 120.193 120.400 0.059 0.000 2.240 468 D HA 0.190 4.831 4.640 0.002 0.000 0.206 468 D C 0.697 177.055 176.300 0.097 0.000 0.963 468 D CA 1.287 55.324 54.000 0.062 0.000 0.863 468 D CB 0.242 41.091 40.800 0.082 0.000 0.973 468 D HN 0.467 nan 8.370 nan 0.000 0.501 469 G N -0.678 108.177 108.800 0.091 0.000 2.542 469 G HA2 0.158 4.119 3.960 0.002 0.000 0.311 469 G HA3 0.158 4.119 3.960 0.002 0.000 0.311 469 G C 0.072 174.980 174.900 0.014 0.000 1.298 469 G CA -0.728 44.420 45.100 0.080 0.000 0.973 469 G HN 0.107 nan 8.290 nan 0.000 0.487 470 W N 1.940 123.175 121.300 -0.109 0.000 2.350 470 W HA -0.214 4.447 4.660 0.003 0.000 0.289 470 W C 2.004 178.428 176.519 -0.159 0.000 1.215 470 W CA 1.333 58.619 57.345 -0.098 0.000 1.236 470 W CB 0.183 29.612 29.460 -0.053 0.000 1.130 470 W HN 0.610 nan 8.180 nan 0.000 0.541 471 A N 0.332 123.050 122.820 -0.171 0.000 2.024 471 A HA -0.262 4.059 4.320 0.002 0.000 0.220 471 A C 1.785 179.118 177.584 -0.418 0.000 1.164 471 A CA 1.707 53.552 52.037 -0.320 0.000 0.643 471 A CB -0.806 17.984 19.000 -0.349 0.000 0.806 471 A HN 0.544 nan 8.150 nan 0.000 0.451 472 Q N -1.007 118.507 119.800 -0.476 0.000 2.435 472 Q HA -0.006 4.335 4.340 0.002 0.000 0.207 472 Q C 0.726 176.579 176.000 -0.245 0.000 0.956 472 Q CA -0.105 55.501 55.803 -0.329 0.000 0.917 472 Q CB -0.046 28.541 28.738 -0.252 0.000 0.997 472 Q HN 0.487 nan 8.270 nan 0.000 0.497 473 R N 1.558 121.848 120.500 -0.350 0.000 2.494 473 R HA 0.060 4.401 4.340 0.002 0.000 0.291 473 R C -1.183 174.961 176.300 -0.261 0.000 0.953 473 R CA 0.518 56.389 56.100 -0.381 0.000 1.098 473 R CB -0.098 29.744 30.300 -0.764 0.000 0.911 473 R HN 0.035 nan 8.270 nan 0.000 0.407 474 L N 5.188 126.318 121.223 -0.156 0.000 2.505 474 L HA 0.596 4.938 4.340 0.002 0.000 0.259 474 L C -1.504 175.318 176.870 -0.079 0.000 0.952 474 L CA -0.435 54.346 54.840 -0.097 0.000 0.840 474 L CB 1.848 43.899 42.059 -0.014 0.000 1.358 474 L HN 0.696 nan 8.230 nan 0.000 0.409 475 I N 3.046 123.538 120.570 -0.129 0.000 2.533 475 I HA 0.702 4.873 4.170 0.002 0.000 0.290 475 I C -0.395 175.513 176.117 -0.347 0.000 1.056 475 I CA -0.112 61.072 61.300 -0.192 0.000 1.057 475 I CB 2.150 40.120 38.000 -0.050 0.000 1.240 475 I HN 0.713 nan 8.210 nan 0.000 0.423 476 S N 4.339 119.572 115.700 -0.778 0.000 3.003 476 S HA 0.624 5.095 4.470 0.002 0.000 0.313 476 S C -2.133 171.822 174.600 -1.075 0.000 1.230 476 S CA -0.484 57.251 58.200 -0.775 0.000 0.977 476 S CB 1.834 64.681 63.200 -0.587 0.000 1.340 476 S HN 0.689 nan 8.310 nan 0.000 0.608 477 Q N 0.270 119.620 119.800 -0.751 0.000 2.472 477 Q HA 0.584 4.925 4.340 0.002 0.000 0.281 477 Q C -1.674 174.071 176.000 -0.425 0.000 0.997 477 Q CA -0.947 54.457 55.803 -0.664 0.000 0.828 477 Q CB 1.268 29.455 28.738 -0.918 0.000 1.443 477 Q HN 0.623 nan 8.270 nan 0.000 0.390 478 F N -0.865 118.695 119.950 -0.650 0.000 2.579 478 F HA 0.815 5.343 4.527 0.002 0.000 0.324 478 F C -1.376 173.762 175.800 -1.104 0.000 1.058 478 F CA -1.046 56.379 58.000 -0.958 0.000 0.944 478 F CB 1.012 39.066 39.000 -1.576 0.000 1.245 478 F HN 0.532 nan 8.300 nan 0.000 0.477 479 Y N 0.078 120.243 120.300 -0.225 0.000 2.675 479 Y HA 0.673 5.225 4.550 0.002 0.000 0.328 479 Y C -1.014 174.649 175.900 -0.394 0.000 1.092 479 Y CA -1.473 56.497 58.100 -0.216 0.000 1.190 479 Y CB 1.282 39.714 38.460 -0.047 0.000 1.350 479 Y HN 0.454 nan 8.280 nan 0.000 0.525 480 F N 0.206 120.221 119.950 0.108 0.000 2.458 480 F HA 0.289 4.817 4.527 0.001 0.000 0.336 480 F C 0.330 176.191 175.800 0.102 0.000 1.114 480 F CA -1.244 56.719 58.000 -0.060 0.000 0.987 480 F CB 1.209 40.023 39.000 -0.309 0.000 1.130 480 F HN 0.402 nan 8.300 nan 0.000 0.458 481 E N 1.543 121.946 120.200 0.338 0.000 2.653 481 E HA 0.165 4.516 4.350 0.002 0.000 0.264 481 E C 1.234 177.981 176.600 0.245 0.000 0.949 481 E CA 1.310 57.882 56.400 0.286 0.000 0.953 481 E CB 0.264 30.159 29.700 0.325 0.000 0.925 481 E HN 0.952 nan 8.360 nan 0.000 0.475 482 G N 4.006 112.904 108.800 0.164 0.000 2.234 482 G HA2 -0.303 3.659 3.960 0.002 0.000 0.260 482 G HA3 -0.303 3.659 3.960 0.002 0.000 0.260 482 G C 0.137 175.098 174.900 0.101 0.000 0.987 482 G CA 0.250 45.423 45.100 0.123 0.000 0.625 482 G HN 0.735 nan 8.290 nan 0.000 0.532 483 D N 1.501 121.974 120.400 0.122 0.000 2.472 483 D HA 0.283 4.924 4.640 0.002 0.000 0.248 483 D C 2.058 178.387 176.300 0.048 0.000 1.174 483 D CA 0.928 54.985 54.000 0.095 0.000 0.883 483 D CB 0.810 41.695 40.800 0.142 0.000 1.149 483 D HN 0.402 nan 8.370 nan 0.000 0.488 484 T N 1.568 116.139 114.554 0.029 0.000 3.035 484 T HA -0.071 4.280 4.350 0.002 0.000 0.268 484 T C 2.075 176.774 174.700 -0.002 0.000 1.109 484 T CA 0.355 62.459 62.100 0.007 0.000 1.119 484 T CB -0.066 68.799 68.868 -0.005 0.000 0.900 484 T HN 0.421 nan 8.240 nan 0.000 0.503 485 L N -0.049 121.181 121.223 0.013 0.000 2.478 485 L HA 0.233 4.574 4.340 0.002 0.000 0.223 485 L C 2.353 179.208 176.870 -0.025 0.000 1.140 485 L CA 0.371 55.225 54.840 0.022 0.000 0.842 485 L CB -0.518 41.594 42.059 0.087 0.000 0.953 485 L HN 0.260 nan 8.230 nan 0.000 0.452 486 I N 0.079 120.603 120.570 -0.077 0.000 2.264 486 I HA -0.304 3.867 4.170 0.002 0.000 0.248 486 I C 1.595 177.624 176.117 -0.146 0.000 1.111 486 I CA 1.279 62.456 61.300 -0.206 0.000 1.382 486 I CB -0.253 37.625 38.000 -0.202 0.000 1.060 486 I HN 0.289 nan 8.210 nan 0.000 0.418 487 D N 0.038 120.393 120.400 -0.075 0.000 2.378 487 D HA -0.033 4.608 4.640 0.002 0.000 0.227 487 D C 1.662 177.940 176.300 -0.036 0.000 1.012 487 D CA 0.704 54.673 54.000 -0.051 0.000 0.905 487 D CB 0.248 41.030 40.800 -0.030 0.000 0.895 487 D HN 0.247 nan 8.370 nan 0.000 0.532 488 S N -0.535 115.147 115.700 -0.029 0.000 2.632 488 S HA 0.033 4.504 4.470 0.002 0.000 0.237 488 S C 0.692 175.298 174.600 0.010 0.000 1.037 488 S CA -0.532 57.665 58.200 -0.006 0.000 1.009 488 S CB 0.801 64.007 63.200 0.011 0.000 0.974 488 S HN 0.312 nan 8.310 nan 0.000 0.544 489 C N 6.059 125.358 119.300 -0.002 0.000 2.657 489 C HA 0.236 4.697 4.460 0.002 0.000 0.404 489 C C -0.906 174.104 174.990 0.034 0.000 1.369 489 C CA -1.621 57.421 59.018 0.040 0.000 1.665 489 C CB 0.379 28.107 27.740 -0.021 0.000 2.453 489 C HN 0.325 nan 8.230 nan 0.000 0.599 490 P HA -0.058 nan 4.420 nan 0.000 0.225 490 P C 1.383 178.704 177.300 0.035 0.000 1.156 490 P CA 1.420 64.558 63.100 0.063 0.000 0.787 490 P CB 0.080 31.823 31.700 0.073 0.000 0.802 491 I N -0.833 119.739 120.570 0.003 0.000 2.353 491 I HA -0.169 4.002 4.170 0.002 0.000 0.248 491 I C 2.343 178.402 176.117 -0.097 0.000 1.119 491 I CA 0.713 61.900 61.300 -0.188 0.000 1.417 491 I CB -0.541 37.244 38.000 -0.357 0.000 1.078 491 I HN -0.100 nan 8.210 nan 0.000 0.421 492 L N 1.130 122.318 121.223 -0.057 0.000 2.093 492 L HA -0.153 4.188 4.340 0.002 0.000 0.208 492 L C 2.166 179.015 176.870 -0.035 0.000 1.085 492 L CA 1.875 56.684 54.840 -0.051 0.000 0.755 492 L CB -0.611 41.347 42.059 -0.168 0.000 0.904 492 L HN 0.043 nan 8.230 nan 0.000 0.435 493 K N -0.922 119.460 120.400 -0.029 0.000 2.515 493 K HA -0.083 4.238 4.320 0.002 0.000 0.196 493 K C 1.745 178.347 176.600 0.004 0.000 1.038 493 K CA 1.217 57.497 56.287 -0.012 0.000 0.967 493 K CB -0.254 32.242 32.500 -0.006 0.000 0.780 493 K HN 0.638 nan 8.250 nan 0.000 0.483 494 T N -1.028 113.530 114.554 0.006 0.000 3.035 494 T HA 0.000 4.351 4.350 0.002 0.000 0.268 494 T C 0.867 175.585 174.700 0.030 0.000 1.109 494 T CA 0.330 62.445 62.100 0.026 0.000 1.119 494 T CB -0.251 68.641 68.868 0.040 0.000 0.900 494 T HN 0.002 nan 8.240 nan 0.000 0.503 495 I N 2.874 123.456 120.570 0.021 0.000 2.471 495 I HA 0.195 4.366 4.170 0.002 0.000 0.286 495 I C -1.432 174.696 176.117 0.018 0.000 1.079 495 I CA -2.350 58.964 61.300 0.024 0.000 1.398 495 I CB 1.750 39.761 38.000 0.017 0.000 1.403 495 I HN -0.015 nan 8.210 nan 0.000 0.530 496 P HA -0.069 nan 4.420 nan 0.000 0.217 496 P C 0.074 177.381 177.300 0.011 0.000 1.151 496 P CA 0.739 63.850 63.100 0.019 0.000 0.828 496 P CB 0.179 31.895 31.700 0.026 0.000 0.788 497 S N -1.467 114.236 115.700 0.005 0.000 2.593 497 S HA 0.347 4.818 4.470 0.002 0.000 0.297 497 S C 1.077 175.679 174.600 0.003 0.000 1.112 497 S CA -0.533 57.669 58.200 0.004 0.000 1.043 497 S CB 2.225 65.425 63.200 0.000 0.000 1.054 497 S HN -0.220 nan 8.310 nan 0.000 0.516 498 E N 1.380 121.583 120.200 0.005 0.000 2.106 498 E HA -0.203 4.149 4.350 0.002 0.000 0.192 498 E C 2.175 178.781 176.600 0.011 0.000 0.984 498 E CA 2.100 58.503 56.400 0.006 0.000 0.806 498 E CB -0.359 29.345 29.700 0.006 0.000 0.750 498 E HN 0.880 nan 8.360 nan 0.000 0.458 499 Q N -0.477 119.328 119.800 0.009 0.000 2.167 499 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 499 Q C 1.875 177.884 176.000 0.014 0.000 0.970 499 Q CA 1.158 56.968 55.803 0.012 0.000 0.855 499 Q CB -0.161 28.581 28.738 0.006 0.000 0.911 499 Q HN 0.175 nan 8.270 nan 0.000 0.438 500 Q N 0.757 120.559 119.800 0.004 0.000 2.245 500 Q HA 0.025 4.366 4.340 0.002 0.000 0.201 500 Q C 1.974 177.995 176.000 0.035 0.000 0.955 500 Q CA 0.960 56.764 55.803 0.001 0.000 0.870 500 Q CB 0.085 28.800 28.738 -0.037 0.000 0.945 500 Q HN 0.499 nan 8.270 nan 0.000 0.461 501 R N 0.048 120.567 120.500 0.032 0.000 2.092 501 R HA -0.004 4.337 4.340 0.002 0.000 0.231 501 R C 2.189 178.535 176.300 0.076 0.000 1.119 501 R CA 0.820 56.947 56.100 0.045 0.000 0.970 501 R CB -0.051 30.255 30.300 0.009 0.000 0.864 501 R HN 0.114 nan 8.270 nan 0.000 0.440 502 R N 0.197 120.736 120.500 0.066 0.000 2.189 502 R HA 0.028 4.370 4.340 0.002 0.000 0.218 502 R C 1.942 178.320 176.300 0.130 0.000 1.074 502 R CA 0.861 57.013 56.100 0.087 0.000 0.991 502 R CB -0.049 30.288 30.300 0.060 0.000 0.883 502 R HN 0.162 nan 8.270 nan 0.000 0.457 503 A N 0.655 123.550 122.820 0.125 0.000 2.216 503 A HA -0.018 4.303 4.320 0.002 0.000 0.214 503 A C 1.608 179.388 177.584 0.327 0.000 1.160 503 A CA 0.766 52.896 52.037 0.156 0.000 0.725 503 A CB -0.130 18.923 19.000 0.089 0.000 0.784 503 A HN 0.195 nan 8.150 nan 0.000 0.472 504 L N -0.371 121.051 121.223 0.330 0.000 2.700 504 L HA 0.340 4.681 4.340 0.002 0.000 0.234 504 L C -0.367 176.678 176.870 0.292 0.000 1.156 504 L CA -0.056 55.018 54.840 0.390 0.000 0.946 504 L CB 0.052 42.311 42.059 0.335 0.000 1.216 504 L HN 0.245 nan 8.230 nan 0.000 0.493 505 I N 0.869 121.624 120.570 0.308 0.000 2.312 505 I HA 0.320 4.491 4.170 0.002 0.000 0.290 505 I C 0.615 176.852 176.117 0.200 0.000 1.008 505 I CA -0.371 61.054 61.300 0.209 0.000 1.226 505 I CB 1.555 39.669 38.000 0.189 0.000 1.371 505 I HN -0.017 nan 8.210 nan 0.000 0.468 506 A N 7.807 130.633 122.820 0.009 0.000 2.401 506 A HA 0.550 4.871 4.320 0.002 0.000 0.259 506 A C -0.310 177.446 177.584 0.287 0.000 1.103 506 A CA -0.340 51.740 52.037 0.072 0.000 0.789 506 A CB 0.328 19.129 19.000 -0.332 0.000 1.035 506 A HN 0.550 nan 8.150 nan 0.000 0.491 507 L N 1.684 123.095 121.223 0.314 0.000 2.325 507 L HA 0.368 4.709 4.340 0.002 0.000 0.279 507 L C 0.856 177.889 176.870 0.271 0.000 1.054 507 L CA -0.162 54.853 54.840 0.292 0.000 0.804 507 L CB 0.896 43.050 42.059 0.159 0.000 1.200 507 L HN 0.936 nan 8.230 nan 0.000 0.436 508 E N 1.666 121.957 120.200 0.150 0.000 2.415 508 E HA -0.070 4.281 4.350 0.002 0.000 0.263 508 E C -0.844 175.726 176.600 -0.050 0.000 0.995 508 E CA 0.018 56.333 56.400 -0.141 0.000 0.915 508 E CB 0.629 30.319 29.700 -0.018 0.000 0.951 508 E HN 0.467 nan 8.360 nan 0.000 0.449 509 D N 4.588 124.965 120.400 -0.038 0.000 2.456 509 D HA 0.118 4.760 4.640 0.002 0.000 0.287 509 D C 0.537 176.721 176.300 -0.192 0.000 1.186 509 D CA -0.292 53.699 54.000 -0.015 0.000 0.916 509 D CB 0.433 41.314 40.800 0.135 0.000 1.029 509 D HN 0.471 nan 8.370 nan 0.000 0.498 510 K N 0.037 120.147 120.400 -0.482 0.000 2.103 510 K HA -0.098 4.223 4.320 0.002 0.000 0.207 510 K C 1.528 177.713 176.600 -0.691 0.000 1.048 510 K CA 1.068 56.693 56.287 -1.103 0.000 0.930 510 K CB 0.265 32.319 32.500 -0.744 0.000 0.716 510 K HN 0.101 nan 8.250 nan 0.000 0.444 511 S N 0.952 116.465 115.700 -0.312 0.000 2.474 511 S HA -0.018 4.453 4.470 0.002 0.000 0.235 511 S C 0.995 175.545 174.600 -0.084 0.000 0.997 511 S CA 0.690 58.790 58.200 -0.167 0.000 0.949 511 S CB -0.093 63.052 63.200 -0.092 0.000 0.766 511 S HN 0.336 nan 8.310 nan 0.000 0.517 512 N N 0.447 119.119 118.700 -0.046 0.000 2.230 512 N HA 0.186 4.927 4.740 0.002 0.000 0.202 512 N C -0.591 175.002 175.510 0.140 0.000 1.119 512 N CA 0.026 53.096 53.050 0.033 0.000 0.851 512 N CB 0.100 38.602 38.487 0.026 0.000 0.990 512 N HN 0.208 nan 8.380 nan 0.000 0.497 513 F N 1.358 121.265 119.950 -0.072 0.000 2.553 513 F HA 0.199 4.728 4.527 0.002 0.000 0.356 513 F C 1.173 176.942 175.800 -0.053 0.000 1.142 513 F CA -0.666 57.291 58.000 -0.071 0.000 1.322 513 F CB 0.342 39.305 39.000 -0.062 0.000 1.126 513 F HN -0.186 nan 8.300 nan 0.000 0.599 514 I N 3.593 124.243 120.570 0.134 0.000 2.330 514 I HA 0.142 4.313 4.170 0.002 0.000 0.289 514 I C 0.117 176.267 176.117 0.056 0.000 1.001 514 I CA -0.994 60.345 61.300 0.064 0.000 1.193 514 I CB 1.090 39.102 38.000 0.020 0.000 1.345 514 I HN 0.489 nan 8.210 nan 0.000 0.461 515 E N 6.938 127.173 120.200 0.058 0.000 2.502 515 E HA -0.074 4.277 4.350 0.002 0.000 0.261 515 E C 0.628 177.241 176.600 0.023 0.000 0.974 515 E CA 0.445 56.873 56.400 0.047 0.000 0.936 515 E CB 0.576 30.298 29.700 0.037 0.000 0.926 515 E HN 0.835 nan 8.360 nan 0.000 0.459 516 A N 2.634 125.463 122.820 0.016 0.000 2.748 516 A HA -0.271 4.050 4.320 0.002 0.000 0.297 516 A C 0.521 178.100 177.584 -0.007 0.000 1.508 516 A CA 1.730 53.768 52.037 0.002 0.000 0.799 516 A CB -1.597 17.406 19.000 0.006 0.000 1.011 516 A HN 0.837 nan 8.150 nan 0.000 0.500 517 D N -2.198 118.192 120.400 -0.017 0.000 2.757 517 D HA 0.293 4.934 4.640 0.002 0.000 0.142 517 D C 0.068 176.335 176.300 -0.054 0.000 1.491 517 D CA 1.158 55.143 54.000 -0.024 0.000 1.531 517 D CB 0.317 41.111 40.800 -0.010 0.000 1.709 517 D HN 0.513 nan 8.370 nan 0.000 0.246 518 S N -0.109 115.546 115.700 -0.077 0.000 2.541 518 S HA 0.611 5.082 4.470 0.002 0.000 0.271 518 S C -0.533 173.903 174.600 -0.272 0.000 1.133 518 S CA -0.685 57.434 58.200 -0.135 0.000 0.876 518 S CB 2.903 66.053 63.200 -0.083 0.000 1.105 518 S HN 0.133 nan 8.310 nan 0.000 0.470 519 R N 0.067 120.299 120.500 -0.446 0.000 2.517 519 R HA 0.737 5.078 4.340 0.002 0.000 0.250 519 R C -0.569 175.490 176.300 -0.402 0.000 1.213 519 R CA -0.413 55.106 56.100 -0.969 0.000 1.146 519 R CB 0.689 30.337 30.300 -1.086 0.000 1.279 519 R HN 0.610 nan 8.270 nan 0.000 0.597 520 C N 0.641 119.785 119.300 -0.259 0.000 2.782 520 C HA 0.563 5.025 4.460 0.002 0.000 0.328 520 C C -1.706 173.244 174.990 -0.068 0.000 1.145 520 C CA -0.678 58.334 59.018 -0.010 0.000 1.358 520 C CB 0.420 28.199 27.740 0.065 0.000 1.841 520 C HN 0.694 nan 8.230 nan 0.000 0.477 521 Y N 2.753 123.140 120.300 0.146 0.000 2.446 521 Y HA 0.700 5.251 4.550 0.001 0.000 0.345 521 Y C 0.175 176.174 175.900 0.165 0.000 0.984 521 Y CA -0.492 57.715 58.100 0.179 0.000 1.058 521 Y CB 1.293 39.869 38.460 0.194 0.000 1.220 521 Y HN 0.671 nan 8.280 nan 0.000 0.455 522 R N 2.822 123.485 120.500 0.272 0.000 2.338 522 R HA 0.578 4.919 4.340 0.002 0.000 0.317 522 R C -2.342 174.019 176.300 0.101 0.000 0.968 522 R CA -0.595 55.583 56.100 0.130 0.000 0.849 522 R CB 0.414 30.755 30.300 0.068 0.000 1.128 522 R HN 0.542 nan 8.270 nan 0.000 0.448 523 F N 3.777 123.611 119.950 -0.193 0.000 2.730 523 F HA 0.402 4.929 4.527 0.001 0.000 0.335 523 F C -1.465 174.259 175.800 -0.126 0.000 1.212 523 F CA -1.004 56.844 58.000 -0.252 0.000 1.016 523 F CB 1.503 40.119 39.000 -0.640 0.000 1.290 523 F HN 0.581 nan 8.300 nan 0.000 0.495 524 D N 6.083 126.029 120.400 -0.757 0.000 2.193 524 D HA 0.552 5.194 4.640 0.002 0.000 0.249 524 D C -0.364 175.448 176.300 -0.815 0.000 1.034 524 D CA 0.144 53.826 54.000 -0.530 0.000 0.902 524 D CB 2.218 42.875 40.800 -0.239 0.000 1.182 524 D HN 0.412 nan 8.370 nan 0.000 0.436 525 I N 0.759 121.066 120.570 -0.439 0.000 2.509 525 I HA 0.282 4.453 4.170 0.002 0.000 0.293 525 I C -0.121 175.927 176.117 -0.116 0.000 1.020 525 I CA -0.506 60.614 61.300 -0.299 0.000 1.088 525 I CB 2.134 39.985 38.000 -0.248 0.000 1.267 525 I HN 0.038 nan 8.210 nan 0.000 0.430 526 T N 6.551 121.069 114.554 -0.061 0.000 2.792 526 T HA 0.640 4.991 4.350 0.002 0.000 0.280 526 T C -0.208 174.493 174.700 0.003 0.000 0.990 526 T CA -0.483 61.597 62.100 -0.033 0.000 0.960 526 T CB 1.166 70.003 68.868 -0.051 0.000 0.939 526 T HN 0.257 nan 8.240 nan 0.000 0.439 527 L N 1.840 123.067 121.223 0.007 0.000 2.298 527 L HA 0.626 4.967 4.340 0.002 0.000 0.268 527 L C 0.736 177.612 176.870 0.010 0.000 1.010 527 L CA -1.470 53.381 54.840 0.018 0.000 0.812 527 L CB 1.086 43.159 42.059 0.022 0.000 1.331 527 L HN 0.399 nan 8.230 nan 0.000 0.450 528 R N -0.233 120.278 120.500 0.019 0.000 2.694 528 R HA 0.396 4.738 4.340 0.002 0.000 0.268 528 R C -0.035 176.399 176.300 0.225 0.000 1.061 528 R CA -0.054 56.090 56.100 0.073 0.000 1.133 528 R CB 0.467 30.804 30.300 0.062 0.000 1.020 528 R HN 0.792 nan 8.270 nan 0.000 0.475 529 G N 1.183 110.106 108.800 0.205 0.000 2.453 529 G HA2 0.420 4.381 3.960 0.002 0.000 0.323 529 G HA3 0.420 4.381 3.960 0.002 0.000 0.323 529 G C -0.776 174.322 174.900 0.329 0.000 1.198 529 G CA -0.834 44.435 45.100 0.281 0.000 0.959 529 G HN 0.407 nan 8.290 nan 0.000 0.482 530 R N 0.456 120.914 120.500 -0.071 0.000 2.410 530 R HA 0.357 4.698 4.340 0.002 0.000 0.288 530 R C 0.239 176.597 176.300 0.097 0.000 1.051 530 R CA -0.445 55.486 56.100 -0.281 0.000 1.021 530 R CB 1.413 31.320 30.300 -0.654 0.000 1.032 530 R HN 0.442 nan 8.270 nan 0.000 0.481 531 R N 0.724 121.280 120.500 0.093 0.000 2.528 531 R HA 0.389 4.730 4.340 0.002 0.000 0.271 531 R C -0.294 176.082 176.300 0.126 0.000 1.056 531 R CA -0.509 55.597 56.100 0.009 0.000 1.117 531 R CB 1.263 31.578 30.300 0.026 0.000 1.085 531 R HN 0.567 nan 8.270 nan 0.000 0.530 532 A N 1.156 123.965 122.820 -0.018 0.000 2.304 532 A HA 0.419 4.740 4.320 0.002 0.000 0.301 532 A C -0.371 177.016 177.584 -0.329 0.000 1.132 532 A CA -0.344 51.525 52.037 -0.280 0.000 0.819 532 A CB 1.093 19.822 19.000 -0.451 0.000 1.094 532 A HN 0.589 nan 8.150 nan 0.000 0.492 533 T N 1.291 115.539 114.554 -0.510 0.000 2.794 533 T HA 0.484 4.835 4.350 0.002 0.000 0.280 533 T C -0.504 173.760 174.700 -0.728 0.000 0.987 533 T CA 0.308 62.170 62.100 -0.397 0.000 0.993 533 T CB 0.441 69.183 68.868 -0.210 0.000 0.939 533 T HN 0.518 nan 8.240 nan 0.000 0.449 534 Y N 0.883 120.983 120.300 -0.333 0.000 2.471 534 Y HA 0.413 4.964 4.550 0.002 0.000 0.249 534 Y C 0.218 175.557 175.900 -0.936 0.000 1.116 534 Y CA -0.379 57.335 58.100 -0.645 0.000 1.240 534 Y CB 0.391 38.360 38.460 -0.817 0.000 1.251 534 Y HN 0.560 nan 8.280 nan 0.000 0.527 535 F N -0.455 119.526 119.950 0.052 0.000 2.853 535 F HA 0.374 4.902 4.527 0.002 0.000 0.155 535 F C 0.379 176.179 175.800 -0.000 0.000 1.549 535 F CA -1.227 56.792 58.000 0.032 0.000 1.037 535 F CB -0.597 38.427 39.000 0.041 0.000 1.935 535 F HN -0.466 nan 8.300 nan 0.000 0.257 536 E N 1.006 121.341 120.200 0.225 0.000 2.392 536 E HA 0.138 4.489 4.350 0.002 0.000 0.264 536 E C -0.791 175.844 176.600 0.059 0.000 1.024 536 E CA 0.034 56.496 56.400 0.104 0.000 0.903 536 E CB 0.043 29.796 29.700 0.089 0.000 0.963 536 E HN 0.251 nan 8.360 nan 0.000 0.432 537 N N 2.353 121.068 118.700 0.025 0.000 2.621 537 N HA 0.120 4.861 4.740 0.002 0.000 0.237 537 N C -0.854 174.670 175.510 0.022 0.000 0.997 537 N CA -0.224 52.830 53.050 0.007 0.000 0.918 537 N CB 0.622 39.096 38.487 -0.022 0.000 1.122 537 N HN 0.265 nan 8.380 nan 0.000 0.510 538 D N 2.505 122.925 120.400 0.033 0.000 2.349 538 D HA -0.034 4.607 4.640 0.002 0.000 0.215 538 D C 1.630 177.953 176.300 0.038 0.000 1.016 538 D CA 0.044 54.066 54.000 0.036 0.000 0.870 538 D CB 0.348 41.173 40.800 0.042 0.000 0.917 538 D HN 0.412 nan 8.370 nan 0.000 0.524 539 L N 0.239 121.487 121.223 0.041 0.000 2.051 539 L HA -0.130 4.211 4.340 0.002 0.000 0.214 539 L C 0.987 177.882 176.870 0.042 0.000 1.076 539 L CA 1.562 56.431 54.840 0.049 0.000 0.758 539 L CB -0.284 41.808 42.059 0.054 0.000 0.890 539 L HN -0.085 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.574 114.554 0.033 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.117 62.100 0.028 0.000 1.349 540 T CB 0.000 68.883 68.868 0.025 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658