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 2i7n_1_A DATA FIRST_RESID 236 DATA SEQUENCE FPWFGMDIGG TLVKLVYFEP KDXXXXXXXX XXXXLKSIRK YLTSNTAYGK DATA SEQUENCE TGIRDVHLEL KNLTMXXRKG NLHFIRFPSC AMHRFIQMGX XXXXXXXXXX DATA SEQUENCE XCATGGGAFK FEEDFXXXXX XXLHKLDELD CLIQGLLYVD SVGFNGKPEC DATA SEQUENCE YYFENPTNPE LCQKKPYCLD NPYPMLLVNM GSGVSILAVY SKDNYKRVTG DATA SEQUENCE TSLGGGTFLG LCCLLTGCET FEEALEMAAK GDSTNVDKLV KDIYGGDYER DATA SEQUENCE FGLQGSAVAS SFGNMMSKEK RDSISKEDLA RATLVTITNN IGSIARMCAL DATA SEQUENCE NENIDRVVFV GNFLRINMVS MKLLAYAMDF WSKGQLKALF LEHEGYFGAV DATA SEQUENCE GALLELFK 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 236 F HA 0.000 nan 4.527 nan 0.000 0.279 236 F C 0.000 175.480 175.800 -0.533 0.000 0.967 236 F CA 0.000 57.792 58.000 -0.347 0.000 1.383 236 F CB 0.000 38.822 39.000 -0.297 0.000 1.145 237 P HA -0.251 nan 4.420 nan 0.000 0.261 237 P C -0.907 176.198 177.300 -0.324 0.000 1.101 237 P CA 0.646 63.580 63.100 -0.278 0.000 0.751 237 P CB 0.582 32.347 31.700 0.108 0.000 0.683 238 W N 4.260 125.549 121.300 -0.018 0.000 2.349 238 W HA 0.499 5.158 4.660 -0.002 0.000 0.309 238 W C 0.248 176.864 176.519 0.162 0.000 1.083 238 W CA -0.092 57.214 57.345 -0.066 0.000 1.224 238 W CB 0.910 30.320 29.460 -0.084 0.000 1.256 238 W HN 0.386 nan 8.180 nan 0.000 0.461 239 F N 0.766 120.834 119.950 0.197 0.000 2.703 239 F HA 0.773 5.299 4.527 -0.002 0.000 0.308 239 F C -0.628 175.267 175.800 0.159 0.000 1.126 239 F CA -1.253 56.882 58.000 0.224 0.000 0.959 239 F CB 0.878 40.088 39.000 0.350 0.000 1.297 239 F HN 0.291 nan 8.300 nan 0.000 0.441 240 G N 2.309 111.217 108.800 0.181 0.000 2.571 240 G HA2 0.710 4.669 3.960 -0.001 0.000 0.304 240 G HA3 0.710 4.669 3.960 -0.001 0.000 0.304 240 G C -1.869 173.121 174.900 0.150 0.000 1.314 240 G CA -1.194 43.932 45.100 0.043 0.000 0.975 240 G HN 0.747 nan 8.290 nan 0.000 0.485 241 M N 1.184 120.826 119.600 0.070 0.000 2.518 241 M HA 0.386 4.865 4.480 -0.001 0.000 0.300 241 M C -1.697 174.572 176.300 -0.051 0.000 1.175 241 M CA -0.844 54.475 55.300 0.032 0.000 0.890 241 M CB 3.111 35.743 32.600 0.054 0.000 1.710 241 M HN 0.435 nan 8.290 nan 0.000 0.453 242 D N 3.259 123.602 120.400 -0.096 0.000 2.408 242 D HA 0.276 4.916 4.640 -0.001 0.000 0.261 242 D C -1.290 174.908 176.300 -0.170 0.000 1.190 242 D CA -0.313 53.619 54.000 -0.114 0.000 0.910 242 D CB 0.917 41.661 40.800 -0.093 0.000 1.097 242 D HN 0.389 nan 8.370 nan 0.000 0.522 243 I N 2.822 123.296 120.570 -0.159 0.000 2.256 243 I HA 0.318 4.487 4.170 -0.001 0.000 0.294 243 I C 1.074 177.135 176.117 -0.093 0.000 1.127 243 I CA -0.608 60.594 61.300 -0.163 0.000 1.247 243 I CB 0.375 38.282 38.000 -0.154 0.000 1.460 243 I HN 0.348 nan 8.210 nan 0.000 0.511 244 G N 3.469 112.209 108.800 -0.101 0.000 2.873 244 G HA2 0.488 4.447 3.960 -0.001 0.000 0.340 244 G HA3 0.488 4.447 3.960 -0.001 0.000 0.340 244 G C 0.937 175.818 174.900 -0.031 0.000 1.171 244 G CA 0.093 45.158 45.100 -0.059 0.000 1.113 244 G HN 0.863 nan 8.290 nan 0.000 0.471 245 G N 2.761 111.573 108.800 0.019 0.000 4.637 245 G HA2 -0.464 3.495 3.960 -0.001 0.000 0.359 245 G HA3 -0.464 3.495 3.960 -0.001 0.000 0.359 245 G C 1.475 176.404 174.900 0.047 0.000 1.577 245 G CA 1.947 47.074 45.100 0.045 0.000 1.463 245 G HN 0.810 nan 8.290 nan 0.000 0.849 246 T N 0.695 115.255 114.554 0.009 0.000 3.115 246 T HA 0.425 4.774 4.350 -0.001 0.000 0.235 246 T C 0.878 175.561 174.700 -0.028 0.000 0.999 246 T CA 0.901 63.008 62.100 0.012 0.000 1.276 246 T CB -0.156 68.719 68.868 0.010 0.000 0.967 246 T HN 0.436 nan 8.240 nan 0.000 0.420 247 L N 2.547 123.726 121.223 -0.072 0.000 2.417 247 L HA 0.493 4.832 4.340 -0.001 0.000 0.268 247 L C -0.955 175.775 176.870 -0.234 0.000 1.158 247 L CA -0.210 54.549 54.840 -0.136 0.000 0.819 247 L CB 0.787 42.765 42.059 -0.135 0.000 1.112 247 L HN 0.017 nan 8.230 nan 0.000 0.458 248 V N 3.806 123.485 119.914 -0.393 0.000 2.604 248 V HA 0.540 4.659 4.120 -0.001 0.000 0.305 248 V C -0.573 175.154 176.094 -0.612 0.000 1.043 248 V CA -0.865 61.084 62.300 -0.585 0.000 0.888 248 V CB 1.803 33.035 31.823 -0.984 0.000 0.995 248 V HN 0.648 nan 8.190 nan 0.000 0.429 249 K N 3.862 124.014 120.400 -0.413 0.000 2.244 249 K HA 0.778 5.098 4.320 -0.001 0.000 0.260 249 K C -1.182 175.359 176.600 -0.098 0.000 0.951 249 K CA -0.384 55.769 56.287 -0.222 0.000 0.826 249 K CB 1.798 34.174 32.500 -0.207 0.000 1.108 249 K HN 0.501 nan 8.250 nan 0.000 0.433 250 L N 2.812 124.063 121.223 0.047 0.000 2.385 250 L HA 0.607 4.946 4.340 -0.001 0.000 0.273 250 L C -1.559 175.417 176.870 0.178 0.000 0.990 250 L CA -0.730 54.168 54.840 0.097 0.000 0.821 250 L CB 2.028 44.112 42.059 0.042 0.000 1.279 250 L HN 0.403 nan 8.230 nan 0.000 0.412 251 V N 5.437 125.456 119.914 0.175 0.000 2.448 251 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 251 V C -1.327 174.904 176.094 0.227 0.000 1.025 251 V CA -0.546 61.783 62.300 0.049 0.000 0.859 251 V CB 1.478 33.278 31.823 -0.038 0.000 0.988 251 V HN 0.710 nan 8.190 nan 0.000 0.431 252 Y N 5.406 125.755 120.300 0.082 0.000 2.361 252 Y HA 0.588 5.138 4.550 -0.002 0.000 0.337 252 Y C -1.069 174.997 175.900 0.276 0.000 0.965 252 Y CA -1.152 57.092 58.100 0.241 0.000 1.091 252 Y CB 1.685 40.278 38.460 0.221 0.000 1.182 252 Y HN 0.606 nan 8.280 nan 0.000 0.450 253 F N 7.006 126.707 119.950 -0.416 0.000 2.368 253 F HA 0.297 4.823 4.527 -0.002 0.000 0.362 253 F C 0.006 175.544 175.800 -0.437 0.000 1.137 253 F CA -0.530 57.279 58.000 -0.318 0.000 1.161 253 F CB 0.337 39.224 39.000 -0.189 0.000 1.265 253 F HN 0.617 nan 8.300 nan 0.000 0.530 254 E N 8.556 128.446 120.200 -0.516 0.000 2.105 254 E HA 0.271 4.620 4.350 -0.001 0.000 0.285 254 E C -2.529 173.758 176.600 -0.522 0.000 1.055 254 E CA -2.186 54.092 56.400 -0.204 0.000 0.843 254 E CB 0.635 30.547 29.700 0.353 0.000 1.067 254 E HN 0.337 nan 8.360 nan 0.000 0.398 255 P HA 0.043 nan 4.420 nan 0.000 0.269 255 P C -0.840 176.402 177.300 -0.096 0.000 1.209 255 P CA -0.002 62.956 63.100 -0.238 0.000 0.776 255 P CB 0.660 32.427 31.700 0.112 0.000 0.876 256 K N 2.047 122.407 120.400 -0.066 0.000 2.346 256 K HA 0.588 4.907 4.320 -0.001 0.000 0.238 256 K C -0.481 176.140 176.600 0.035 0.000 1.039 256 K CA -0.534 55.748 56.287 -0.008 0.000 0.861 256 K CB 1.684 34.173 32.500 -0.019 0.000 1.278 256 K HN 0.413 nan 8.250 nan 0.000 0.460 271 K N 0.325 120.735 120.400 0.018 0.000 2.426 271 K HA 0.060 4.379 4.320 -0.001 0.000 0.193 271 K C 1.980 178.590 176.600 0.016 0.000 1.028 271 K CA 1.020 57.327 56.287 0.032 0.000 1.047 271 K CB 0.246 32.765 32.500 0.032 0.000 0.821 271 K HN 0.381 nan 8.250 nan 0.000 0.513 272 S N 1.264 116.960 115.700 -0.007 0.000 2.368 272 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 272 S C 1.929 176.521 174.600 -0.013 0.000 1.029 272 S CA 0.700 58.889 58.200 -0.017 0.000 0.988 272 S CB -0.256 62.916 63.200 -0.046 0.000 0.838 272 S HN 0.074 nan 8.310 nan 0.000 0.462 273 I N 2.696 123.240 120.570 -0.043 0.000 2.394 273 I HA -0.063 4.106 4.170 -0.001 0.000 0.251 273 I C 2.454 178.508 176.117 -0.104 0.000 1.136 273 I CA 1.053 62.299 61.300 -0.090 0.000 1.425 273 I CB -1.281 36.619 38.000 -0.168 0.000 1.079 273 I HN 0.374 nan 8.210 nan 0.000 0.425 274 R N 0.736 121.220 120.500 -0.026 0.000 2.316 274 R HA -0.079 4.260 4.340 -0.001 0.000 0.202 274 R C 1.827 178.132 176.300 0.008 0.000 1.029 274 R CA 0.597 56.707 56.100 0.018 0.000 1.018 274 R CB -0.035 30.317 30.300 0.087 0.000 0.888 274 R HN 0.464 nan 8.270 nan 0.000 0.471 275 K N -0.488 119.923 120.400 0.018 0.000 2.159 275 K HA -0.018 4.301 4.320 -0.001 0.000 0.210 275 K C 1.652 178.292 176.600 0.067 0.000 1.026 275 K CA 0.351 56.660 56.287 0.038 0.000 0.959 275 K CB -0.386 32.142 32.500 0.046 0.000 0.890 275 K HN -0.056 nan 8.250 nan 0.000 0.459 276 Y N 2.572 122.852 120.300 -0.033 0.000 2.241 276 Y HA -0.217 4.332 4.550 -0.002 0.000 0.286 276 Y C 1.895 177.844 175.900 0.083 0.000 1.166 276 Y CA 1.151 59.255 58.100 0.007 0.000 1.203 276 Y CB -0.261 38.200 38.460 0.002 0.000 0.977 276 Y HN 0.048 nan 8.280 nan 0.000 0.529 277 L N -1.237 119.958 121.223 -0.048 0.000 2.023 277 L HA -0.176 4.163 4.340 -0.001 0.000 0.205 277 L C 2.155 178.964 176.870 -0.102 0.000 1.073 277 L CA 2.140 56.927 54.840 -0.088 0.000 0.745 277 L CB -0.627 41.278 42.059 -0.257 0.000 0.900 277 L HN 0.145 nan 8.230 nan 0.000 0.435 278 T N -0.785 113.700 114.554 -0.115 0.000 2.951 278 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 278 T C 2.045 176.694 174.700 -0.085 0.000 1.073 278 T CA 1.187 63.227 62.100 -0.099 0.000 1.134 278 T CB -0.237 68.601 68.868 -0.050 0.000 0.884 278 T HN 0.649 nan 8.240 nan 0.000 0.479 279 S N 1.662 117.310 115.700 -0.088 0.000 2.383 279 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 279 S C 0.913 175.423 174.600 -0.151 0.000 1.030 279 S CA 0.567 58.715 58.200 -0.087 0.000 1.002 279 S CB -0.163 63.011 63.200 -0.042 0.000 0.829 279 S HN 0.402 nan 8.310 nan 0.000 0.467 280 N N -1.080 117.454 118.700 -0.277 0.000 2.774 280 N HA 0.379 5.118 4.740 -0.001 0.000 0.264 280 N C -0.515 174.722 175.510 -0.455 0.000 1.415 280 N CA -0.277 52.552 53.050 -0.367 0.000 0.815 280 N CB 1.550 39.753 38.487 -0.473 0.000 1.514 280 N HN 0.068 nan 8.380 nan 0.000 0.523 281 T N -0.558 113.769 114.554 -0.379 0.000 2.990 281 T HA 0.307 4.656 4.350 -0.001 0.000 0.249 281 T C 0.483 174.982 174.700 -0.335 0.000 1.039 281 T CA 0.100 62.057 62.100 -0.239 0.000 1.036 281 T CB 0.357 69.180 68.868 -0.075 0.000 0.994 281 T HN 0.617 nan 8.240 nan 0.000 0.489 282 A N 1.156 123.675 122.820 -0.501 0.000 2.337 282 A HA 0.760 5.079 4.320 -0.001 0.000 0.329 282 A C -1.640 175.569 177.584 -0.625 0.000 1.146 282 A CA -0.638 51.192 52.037 -0.344 0.000 0.800 282 A CB 0.772 19.685 19.000 -0.144 0.000 1.220 282 A HN 0.361 nan 8.150 nan 0.000 0.472 283 Y N 1.174 121.466 120.300 -0.012 0.000 2.329 283 Y HA 0.547 5.096 4.550 -0.002 0.000 0.328 283 Y C 0.979 176.915 175.900 0.060 0.000 0.992 283 Y CA 0.104 58.214 58.100 0.017 0.000 1.151 283 Y CB 1.615 40.066 38.460 -0.014 0.000 1.150 283 Y HN 1.550 nan 8.280 nan 0.000 0.450 284 G N 2.554 111.472 108.800 0.197 0.000 2.601 284 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.261 284 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.261 284 G C 0.715 175.672 174.900 0.096 0.000 1.289 284 G CA 0.381 45.559 45.100 0.130 0.000 0.920 284 G HN 0.573 nan 8.290 nan 0.000 0.571 285 K N -0.229 120.223 120.400 0.086 0.000 1.973 285 K HA 0.166 4.485 4.320 -0.001 0.000 0.212 285 K C 1.531 178.184 176.600 0.089 0.000 1.047 285 K CA 2.072 58.404 56.287 0.076 0.000 0.937 285 K CB -0.417 32.126 32.500 0.072 0.000 0.721 285 K HN 0.553 nan 8.250 nan 0.000 0.440 286 T N 0.515 115.136 114.554 0.112 0.000 2.864 286 T HA 0.649 4.999 4.350 -0.001 0.000 0.310 286 T C -0.555 174.258 174.700 0.189 0.000 1.040 286 T CA -0.666 61.514 62.100 0.133 0.000 0.977 286 T CB 1.423 70.367 68.868 0.125 0.000 0.976 286 T HN 0.293 nan 8.240 nan 0.000 0.459 287 G N 3.483 112.410 108.800 0.212 0.000 2.635 287 G HA2 0.549 4.508 3.960 -0.001 0.000 0.295 287 G HA3 0.549 4.508 3.960 -0.001 0.000 0.295 287 G C -1.464 173.639 174.900 0.339 0.000 1.359 287 G CA -0.587 44.702 45.100 0.314 0.000 1.232 287 G HN 0.492 nan 8.290 nan 0.000 0.597 288 I N 0.512 121.280 120.570 0.330 0.000 2.892 288 I HA 0.639 4.808 4.170 -0.001 0.000 0.306 288 I C -0.017 176.305 176.117 0.342 0.000 1.078 288 I CA -1.362 60.111 61.300 0.288 0.000 1.032 288 I CB 2.411 40.532 38.000 0.201 0.000 1.229 288 I HN 0.632 nan 8.210 nan 0.000 0.435 289 R N 2.481 123.164 120.500 0.305 0.000 2.407 289 R HA 0.266 4.605 4.340 -0.001 0.000 0.298 289 R C -1.121 175.316 176.300 0.228 0.000 1.166 289 R CA -0.473 55.801 56.100 0.290 0.000 1.006 289 R CB 0.459 30.962 30.300 0.339 0.000 1.145 289 R HN 0.482 nan 8.270 nan 0.000 0.538 290 D N 4.826 125.352 120.400 0.211 0.000 2.389 290 D HA -0.050 4.589 4.640 -0.001 0.000 0.278 290 D C 1.386 177.782 176.300 0.161 0.000 1.398 290 D CA 0.269 54.386 54.000 0.195 0.000 1.090 290 D CB 1.000 41.816 40.800 0.026 0.000 1.108 290 D HN 0.316 nan 8.370 nan 0.000 0.532 291 V N 2.970 123.036 119.914 0.253 0.000 2.407 291 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 291 V C 2.359 178.587 176.094 0.223 0.000 1.055 291 V CA 1.564 64.000 62.300 0.228 0.000 1.049 291 V CB -0.718 31.216 31.823 0.186 0.000 0.662 291 V HN 0.679 nan 8.190 nan 0.000 0.455 292 H N 0.084 119.212 119.070 0.097 0.000 2.456 292 H HA -0.054 4.501 4.556 -0.002 0.000 0.296 292 H C 1.904 177.361 175.328 0.214 0.000 1.079 292 H CA 1.368 57.488 56.048 0.121 0.000 1.322 292 H CB -0.544 29.262 29.762 0.073 0.000 1.388 292 H HN 0.418 nan 8.280 nan 0.000 0.538 293 L N 0.676 121.615 121.223 -0.473 0.000 2.509 293 L HA 0.066 4.405 4.340 -0.001 0.000 0.222 293 L C 1.118 178.076 176.870 0.146 0.000 1.123 293 L CA 0.071 54.583 54.840 -0.546 0.000 0.856 293 L CB -0.126 41.212 42.059 -1.202 0.000 0.985 293 L HN 0.204 nan 8.230 nan 0.000 0.456 294 E N 1.956 122.332 120.200 0.293 0.000 2.558 294 E HA 0.007 4.356 4.350 -0.001 0.000 0.255 294 E C -0.631 176.191 176.600 0.370 0.000 0.968 294 E CA -0.061 56.564 56.400 0.375 0.000 0.939 294 E CB 0.488 30.339 29.700 0.251 0.000 0.921 294 E HN 0.252 nan 8.360 nan 0.000 0.477 295 L N 5.625 127.060 121.223 0.353 0.000 2.264 295 L HA 0.342 4.681 4.340 -0.001 0.000 0.289 295 L C 0.308 177.244 176.870 0.109 0.000 1.044 295 L CA -0.433 54.566 54.840 0.264 0.000 0.807 295 L CB 1.043 43.262 42.059 0.266 0.000 1.192 295 L HN 0.432 nan 8.230 nan 0.000 0.425 296 K N 2.577 123.025 120.400 0.080 0.000 2.123 296 K HA 0.355 4.675 4.320 -0.001 0.000 0.248 296 K C 0.032 176.654 176.600 0.036 0.000 0.969 296 K CA -0.936 55.373 56.287 0.037 0.000 0.882 296 K CB 0.955 33.470 32.500 0.026 0.000 1.080 296 K HN 0.498 nan 8.250 nan 0.000 0.441 297 N N 0.847 119.564 118.700 0.029 0.000 2.716 297 N HA -0.221 4.518 4.740 -0.001 0.000 0.250 297 N C -0.989 174.552 175.510 0.051 0.000 1.033 297 N CA 0.557 53.627 53.050 0.033 0.000 0.727 297 N CB -1.097 37.400 38.487 0.017 0.000 0.950 297 N HN 0.343 nan 8.380 nan 0.000 0.541 298 L N 0.608 121.888 121.223 0.095 0.000 2.289 298 L HA 0.349 4.688 4.340 -0.001 0.000 0.285 298 L C 0.192 177.144 176.870 0.136 0.000 1.049 298 L CA -0.017 54.889 54.840 0.110 0.000 0.804 298 L CB 1.391 43.544 42.059 0.156 0.000 1.195 298 L HN 0.067 nan 8.230 nan 0.000 0.428 299 T N 7.003 121.579 114.554 0.036 0.000 2.728 299 T HA 0.505 4.854 4.350 -0.001 0.000 0.296 299 T C -0.117 174.491 174.700 -0.153 0.000 0.940 299 T CA -0.070 62.023 62.100 -0.011 0.000 1.013 299 T CB 0.366 69.219 68.868 -0.024 0.000 0.912 299 T HN 0.675 nan 8.240 nan 0.000 0.484 304 K N 0.063 120.566 120.400 0.172 0.000 2.378 304 K HA 0.706 5.025 4.320 -0.001 0.000 0.252 304 K C -0.568 176.103 176.600 0.117 0.000 0.931 304 K CA -0.639 55.764 56.287 0.193 0.000 0.794 304 K CB 2.365 34.920 32.500 0.092 0.000 1.181 304 K HN 0.735 nan 8.250 nan 0.000 0.425 305 G N 1.553 110.402 108.800 0.081 0.000 2.677 305 G HA2 0.259 4.218 3.960 -0.001 0.000 0.283 305 G HA3 0.259 4.218 3.960 -0.001 0.000 0.283 305 G C -1.633 173.122 174.900 -0.242 0.000 1.221 305 G CA -0.601 44.277 45.100 -0.370 0.000 0.851 305 G HN 0.458 nan 8.290 nan 0.000 0.504 306 N N -0.569 117.874 118.700 -0.428 0.000 2.314 306 N HA 0.598 5.337 4.740 -0.001 0.000 0.294 306 N C -1.273 174.002 175.510 -0.391 0.000 1.029 306 N CA -0.462 52.416 53.050 -0.286 0.000 0.845 306 N CB 2.376 40.694 38.487 -0.281 0.000 1.321 306 N HN 0.418 nan 8.380 nan 0.000 0.481 307 L N 3.439 124.550 121.223 -0.186 0.000 2.265 307 L HA 0.351 4.690 4.340 -0.001 0.000 0.288 307 L C -0.582 176.010 176.870 -0.464 0.000 1.058 307 L CA -0.221 54.505 54.840 -0.191 0.000 0.809 307 L CB -0.091 41.940 42.059 -0.047 0.000 1.179 307 L HN 0.554 nan 8.230 nan 0.000 0.429 308 H N 4.924 123.889 119.070 -0.175 0.000 2.479 308 H HA 0.405 4.960 4.556 -0.002 0.000 0.335 308 H C -1.188 173.861 175.328 -0.466 0.000 1.142 308 H CA -0.293 55.678 56.048 -0.128 0.000 1.234 308 H CB 1.264 31.083 29.762 0.094 0.000 1.503 308 H HN 0.407 nan 8.280 nan 0.000 0.510 309 F N 2.031 121.998 119.950 0.028 0.000 2.460 309 F HA 0.431 4.958 4.527 -0.002 0.000 0.341 309 F C 0.167 175.912 175.800 -0.092 0.000 1.130 309 F CA -0.488 57.355 58.000 -0.262 0.000 0.962 309 F CB 1.111 39.564 39.000 -0.911 0.000 1.171 309 F HN 0.196 nan 8.300 nan 0.000 0.436 310 I N 3.931 124.628 120.570 0.211 0.000 2.646 310 I HA 0.642 4.811 4.170 -0.001 0.000 0.299 310 I C -0.763 175.539 176.117 0.307 0.000 1.036 310 I CA -1.054 60.391 61.300 0.241 0.000 1.074 310 I CB 2.610 40.665 38.000 0.092 0.000 1.258 310 I HN 0.588 nan 8.210 nan 0.000 0.430 311 R N 4.592 125.248 120.500 0.260 0.000 2.673 311 R HA 0.832 5.171 4.340 -0.001 0.000 0.281 311 R C -1.775 174.608 176.300 0.138 0.000 0.991 311 R CA -0.687 55.460 56.100 0.077 0.000 0.896 311 R CB 2.023 32.383 30.300 0.100 0.000 1.201 311 R HN 0.553 nan 8.270 nan 0.000 0.457 312 F N -2.004 117.934 119.950 -0.020 0.000 2.688 312 F HA 0.579 5.105 4.527 -0.002 0.000 0.308 312 F C -3.167 172.614 175.800 -0.032 0.000 1.117 312 F CA -3.035 54.957 58.000 -0.013 0.000 0.976 312 F CB 0.805 39.788 39.000 -0.028 0.000 1.291 312 F HN 0.349 nan 8.300 nan 0.000 0.439 313 P HA 0.079 nan 4.420 nan 0.000 0.267 313 P C 0.672 178.082 177.300 0.184 0.000 1.201 313 P CA 0.574 63.759 63.100 0.142 0.000 0.775 313 P CB 0.877 32.670 31.700 0.154 0.000 0.854 314 S N 0.507 116.259 115.700 0.087 0.000 2.453 314 S HA -0.160 4.310 4.470 -0.001 0.000 0.231 314 S C 1.792 176.513 174.600 0.202 0.000 1.005 314 S CA 1.202 59.452 58.200 0.083 0.000 0.949 314 S CB -1.652 61.605 63.200 0.096 0.000 0.774 314 S HN 0.686 nan 8.310 nan 0.000 0.510 315 C N 1.226 120.652 119.300 0.210 0.000 2.432 315 C HA 0.520 4.979 4.460 -0.001 0.000 0.280 315 C C 2.485 177.614 174.990 0.231 0.000 1.353 315 C CA -0.129 59.025 59.018 0.226 0.000 1.766 315 C CB -1.781 26.058 27.740 0.164 0.000 1.924 315 C HN 0.624 nan 8.230 nan 0.000 0.509 316 A N -0.065 122.887 122.820 0.220 0.000 2.327 316 A HA 0.354 4.673 4.320 -0.001 0.000 0.228 316 A C 1.833 179.511 177.584 0.156 0.000 1.275 316 A CA 0.599 52.737 52.037 0.169 0.000 0.875 316 A CB -0.518 18.556 19.000 0.124 0.000 0.925 316 A HN 0.544 nan 8.150 nan 0.000 0.493 317 M N -1.010 118.723 119.600 0.221 0.000 2.156 317 M HA -0.037 4.442 4.480 -0.001 0.000 0.264 317 M C 1.757 178.219 176.300 0.271 0.000 1.067 317 M CA 1.959 57.354 55.300 0.158 0.000 1.131 317 M CB -0.688 31.683 32.600 -0.381 0.000 1.368 317 M HN 0.601 nan 8.290 nan 0.000 0.416 318 H N -0.058 119.167 119.070 0.258 0.000 2.387 318 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 318 H C 1.980 177.394 175.328 0.143 0.000 1.090 318 H CA 2.087 58.283 56.048 0.246 0.000 1.332 318 H CB 0.080 29.981 29.762 0.232 0.000 1.386 318 H HN 0.382 nan 8.280 nan 0.000 0.516 319 R N -1.079 119.506 120.500 0.141 0.000 2.080 319 R HA -0.152 4.188 4.340 -0.001 0.000 0.236 319 R C 2.147 178.430 176.300 -0.029 0.000 1.137 319 R CA 1.552 57.666 56.100 0.023 0.000 0.943 319 R CB -0.650 29.672 30.300 0.036 0.000 0.846 319 R HN 0.307 nan 8.270 nan 0.000 0.431 320 F N 1.822 121.674 119.950 -0.162 0.000 2.126 320 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 320 F C 2.010 177.741 175.800 -0.115 0.000 1.096 320 F CA 1.345 59.227 58.000 -0.196 0.000 1.255 320 F CB -0.112 38.751 39.000 -0.228 0.000 0.997 320 F HN -0.103 nan 8.300 nan 0.000 0.479 321 I N 0.365 120.905 120.570 -0.049 0.000 2.179 321 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 321 I C 2.341 178.299 176.117 -0.265 0.000 1.088 321 I CA 1.435 62.655 61.300 -0.133 0.000 1.357 321 I CB -1.725 36.296 38.000 0.036 0.000 1.051 321 I HN 0.313 nan 8.210 nan 0.000 0.409 322 Q N 0.039 119.666 119.800 -0.288 0.000 2.135 322 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 322 Q C 2.307 178.160 176.000 -0.245 0.000 0.981 322 Q CA 1.484 57.127 55.803 -0.267 0.000 0.856 322 Q CB -0.202 28.387 28.738 -0.249 0.000 0.902 322 Q HN 0.521 nan 8.270 nan 0.000 0.425 323 M N 0.253 119.684 119.600 -0.280 0.000 2.279 323 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 323 M C 1.256 177.357 176.300 -0.331 0.000 1.062 323 M CA 0.822 55.938 55.300 -0.307 0.000 1.099 323 M CB -0.374 32.019 32.600 -0.346 0.000 1.394 323 M HN 0.130 nan 8.290 nan 0.000 0.426 338 A N 2.177 124.894 122.820 -0.172 0.000 2.572 338 A HA 0.985 5.305 4.320 -0.001 0.000 0.295 338 A C -0.616 176.855 177.584 -0.189 0.000 1.072 338 A CA -0.228 51.713 52.037 -0.161 0.000 0.691 338 A CB 2.012 20.903 19.000 -0.182 0.000 1.291 338 A HN 0.884 nan 8.150 nan 0.000 0.404 339 T N -0.673 113.793 114.554 -0.148 0.000 2.724 339 T HA 0.840 5.189 4.350 -0.001 0.000 0.274 339 T C 0.121 174.750 174.700 -0.119 0.000 0.984 339 T CA 0.750 62.770 62.100 -0.134 0.000 1.024 339 T CB 1.360 70.175 68.868 -0.089 0.000 1.320 339 T HN 2.753 nan 8.240 nan 0.000 0.555 340 G N -0.777 107.971 108.800 -0.088 0.000 2.697 340 G HA2 0.193 4.152 3.960 -0.001 0.000 0.686 340 G HA3 0.193 4.152 3.960 -0.001 0.000 0.686 340 G C 0.583 175.457 174.900 -0.044 0.000 1.179 340 G CA 0.000 45.060 45.100 -0.066 0.000 0.765 340 G HN 1.247 nan 8.290 nan 0.000 0.649 341 G N -0.496 108.297 108.800 -0.012 0.000 2.882 341 G HA2 0.452 4.411 3.960 -0.001 0.000 0.206 341 G HA3 0.452 4.411 3.960 -0.001 0.000 0.206 341 G C 1.176 176.109 174.900 0.055 0.000 1.155 341 G CA 1.120 46.234 45.100 0.024 0.000 0.800 341 G HN 1.812 nan 8.290 nan 0.000 0.524 342 G N -0.773 108.060 108.800 0.055 0.000 3.993 342 G HA2 0.454 4.414 3.960 -0.001 0.000 0.294 342 G HA3 0.454 4.414 3.960 -0.001 0.000 0.294 342 G C 1.033 176.048 174.900 0.191 0.000 1.043 342 G CA 0.877 46.064 45.100 0.144 0.000 0.839 342 G HN 0.350 nan 8.290 nan 0.000 0.516 343 A N 0.297 123.145 122.820 0.048 0.000 1.878 343 A HA 0.317 4.636 4.320 -0.001 0.000 0.213 343 A C 1.671 179.270 177.584 0.024 0.000 1.192 343 A CA 0.694 52.703 52.037 -0.046 0.000 0.619 343 A CB -0.306 18.532 19.000 -0.270 0.000 0.837 343 A HN 0.234 nan 8.150 nan 0.000 0.446 344 F N 0.787 120.790 119.950 0.088 0.000 2.604 344 F HA 0.022 4.547 4.527 -0.002 0.000 0.298 344 F C 2.025 177.863 175.800 0.063 0.000 1.131 344 F CA 0.893 58.938 58.000 0.075 0.000 1.457 344 F CB -0.195 38.836 39.000 0.053 0.000 1.095 344 F HN 0.275 nan 8.300 nan 0.000 0.574 345 K N 0.394 120.927 120.400 0.221 0.000 1.967 345 K HA -0.168 4.151 4.320 -0.001 0.000 0.212 345 K C 1.385 177.969 176.600 -0.026 0.000 1.044 345 K CA 1.642 57.932 56.287 0.004 0.000 0.942 345 K CB -0.533 31.857 32.500 -0.184 0.000 0.726 345 K HN 0.139 nan 8.250 nan 0.000 0.440 346 F N 2.146 122.169 119.950 0.121 0.000 2.772 346 F HA 0.013 4.539 4.527 -0.002 0.000 0.301 346 F C 2.020 177.925 175.800 0.174 0.000 1.250 346 F CA 0.347 58.437 58.000 0.152 0.000 1.441 346 F CB -0.223 38.861 39.000 0.139 0.000 1.112 346 F HN 0.302 nan 8.300 nan 0.000 0.563 347 E N 1.022 121.406 120.200 0.307 0.000 2.208 347 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 347 E C 1.562 178.351 176.600 0.313 0.000 0.988 347 E CA 0.913 57.509 56.400 0.327 0.000 0.828 347 E CB 0.166 30.137 29.700 0.451 0.000 0.763 347 E HN 0.559 nan 8.360 nan 0.000 0.478 348 E N 0.410 120.755 120.200 0.241 0.000 2.046 348 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 348 E C 1.557 178.296 176.600 0.232 0.000 0.982 348 E CA 1.297 57.812 56.400 0.192 0.000 0.800 348 E CB -0.075 29.697 29.700 0.120 0.000 0.756 348 E HN 0.214 nan 8.360 nan 0.000 0.449 349 D N -0.218 120.357 120.400 0.291 0.000 2.351 349 D HA -0.078 4.561 4.640 -0.001 0.000 0.216 349 D C 0.197 176.710 176.300 0.356 0.000 0.968 349 D CA 0.680 54.877 54.000 0.328 0.000 0.899 349 D CB -0.005 41.067 40.800 0.453 0.000 0.907 349 D HN -0.033 nan 8.370 nan 0.000 0.514 359 H N 4.966 124.069 119.070 0.055 0.000 2.690 359 H HA 0.315 4.870 4.556 -0.001 0.000 0.280 359 H C -0.720 174.559 175.328 -0.081 0.000 1.138 359 H CA -0.756 55.303 56.048 0.018 0.000 1.241 359 H CB 1.043 30.824 29.762 0.032 0.000 1.394 359 H HN 0.555 nan 8.280 nan 0.000 0.489 360 K N 5.625 125.995 120.400 -0.049 0.000 2.298 360 K HA 0.235 4.554 4.320 -0.001 0.000 0.280 360 K C -0.892 175.577 176.600 -0.218 0.000 1.032 360 K CA -0.327 55.781 56.287 -0.298 0.000 0.958 360 K CB 0.631 32.693 32.500 -0.729 0.000 0.978 360 K HN 0.552 nan 8.250 nan 0.000 0.472 361 L N 2.276 123.353 121.223 -0.243 0.000 2.313 361 L HA 0.314 4.653 4.340 -0.001 0.000 0.268 361 L C -0.279 176.537 176.870 -0.091 0.000 1.010 361 L CA -1.219 53.510 54.840 -0.186 0.000 0.814 361 L CB 1.502 43.427 42.059 -0.223 0.000 1.304 361 L HN 0.698 nan 8.230 nan 0.000 0.441 362 D N 0.021 120.399 120.400 -0.037 0.000 2.425 362 D HA 0.030 4.669 4.640 -0.001 0.000 0.247 362 D C 0.707 177.001 176.300 -0.010 0.000 1.147 362 D CA 0.061 54.060 54.000 -0.001 0.000 0.879 362 D CB 1.163 41.983 40.800 0.034 0.000 1.179 362 D HN 0.432 nan 8.370 nan 0.000 0.456 363 E N 2.274 122.468 120.200 -0.009 0.000 2.038 363 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 363 E C 1.600 178.195 176.600 -0.009 0.000 1.000 363 E CA 0.774 57.166 56.400 -0.013 0.000 0.803 363 E CB -0.273 29.420 29.700 -0.011 0.000 0.750 363 E HN 0.533 nan 8.360 nan 0.000 0.448 364 L N 1.196 122.416 121.223 -0.004 0.000 2.017 364 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 364 L C 1.298 178.141 176.870 -0.045 0.000 1.073 364 L CA 1.975 56.796 54.840 -0.032 0.000 0.745 364 L CB -0.594 41.459 42.059 -0.010 0.000 0.894 364 L HN 0.026 nan 8.230 nan 0.000 0.432 365 D N -0.952 119.467 120.400 0.032 0.000 2.117 365 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 365 D C 2.334 178.650 176.300 0.027 0.000 0.987 365 D CA 1.713 55.759 54.000 0.077 0.000 0.829 365 D CB -0.606 40.261 40.800 0.112 0.000 0.961 365 D HN 0.439 nan 8.370 nan 0.000 0.460 366 C N 0.518 119.825 119.300 0.012 0.000 2.429 366 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 366 C C 2.688 177.700 174.990 0.036 0.000 1.262 366 C CA -0.038 58.990 59.018 0.017 0.000 1.733 366 C CB -0.972 26.770 27.740 0.003 0.000 2.010 366 C HN 0.321 nan 8.230 nan 0.000 0.483 367 L N 1.156 122.390 121.223 0.018 0.000 1.989 367 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 367 L C 2.206 179.043 176.870 -0.056 0.000 1.071 367 L CA 2.020 56.879 54.840 0.033 0.000 0.749 367 L CB -0.741 41.315 42.059 -0.005 0.000 0.890 367 L HN 0.323 nan 8.230 nan 0.000 0.431 368 I N -0.811 119.678 120.570 -0.135 0.000 2.179 368 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 368 I C 2.612 178.680 176.117 -0.081 0.000 1.088 368 I CA 1.501 62.685 61.300 -0.194 0.000 1.357 368 I CB -0.405 37.370 38.000 -0.374 0.000 1.051 368 I HN 0.418 nan 8.210 nan 0.000 0.409 369 Q N 0.443 120.241 119.800 -0.004 0.000 2.084 369 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 369 Q C 2.351 178.390 176.000 0.064 0.000 0.978 369 Q CA 1.700 57.530 55.803 0.046 0.000 0.844 369 Q CB -0.476 28.291 28.738 0.049 0.000 0.898 369 Q HN 0.651 nan 8.270 nan 0.000 0.426 370 G N 1.201 110.048 108.800 0.078 0.000 2.408 370 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 370 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 370 G C 1.407 176.396 174.900 0.149 0.000 1.150 370 G CA 0.424 45.639 45.100 0.192 0.000 0.776 370 G HN 0.274 nan 8.290 nan 0.000 0.542 371 L N -0.028 121.072 121.223 -0.206 0.000 2.027 371 L HA 0.078 4.417 4.340 -0.001 0.000 0.206 371 L C 2.771 179.439 176.870 -0.338 0.000 1.074 371 L CA 1.037 55.418 54.840 -0.765 0.000 0.745 371 L CB -0.176 41.351 42.059 -0.887 0.000 0.898 371 L HN 0.184 nan 8.230 nan 0.000 0.433 372 L N -1.277 119.848 121.223 -0.162 0.000 2.083 372 L HA -0.253 4.086 4.340 -0.001 0.000 0.209 372 L C 2.543 179.402 176.870 -0.018 0.000 1.083 372 L CA 1.399 56.191 54.840 -0.080 0.000 0.752 372 L CB -0.789 41.283 42.059 0.022 0.000 0.899 372 L HN 0.362 nan 8.230 nan 0.000 0.433 373 Y N 0.456 120.719 120.300 -0.061 0.000 2.114 373 Y HA -0.222 4.327 4.550 -0.002 0.000 0.284 373 Y C 2.433 178.311 175.900 -0.036 0.000 1.143 373 Y CA 1.659 59.732 58.100 -0.045 0.000 1.135 373 Y CB -0.455 37.984 38.460 -0.036 0.000 0.980 373 Y HN -0.178 nan 8.280 nan 0.000 0.499 374 V N 0.738 120.614 119.914 -0.064 0.000 2.392 374 V HA -0.324 3.795 4.120 -0.001 0.000 0.249 374 V C 2.027 178.018 176.094 -0.173 0.000 1.059 374 V CA 2.375 64.593 62.300 -0.136 0.000 1.051 374 V CB -0.824 31.079 31.823 0.134 0.000 0.658 374 V HN 0.464 nan 8.190 nan 0.000 0.455 375 D N 0.027 120.350 120.400 -0.129 0.000 2.183 375 D HA -0.142 4.497 4.640 -0.001 0.000 0.203 375 D C 2.311 178.529 176.300 -0.138 0.000 0.969 375 D CA 1.329 55.265 54.000 -0.106 0.000 0.842 375 D CB -0.050 40.679 40.800 -0.118 0.000 0.957 375 D HN 0.545 nan 8.370 nan 0.000 0.484 376 S N -0.375 115.212 115.700 -0.188 0.000 2.368 376 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 376 S C 2.261 176.737 174.600 -0.207 0.000 1.029 376 S CA 1.525 59.617 58.200 -0.180 0.000 0.988 376 S CB -0.927 62.175 63.200 -0.162 0.000 0.838 376 S HN 0.245 nan 8.310 nan 0.000 0.462 377 V N -0.959 118.757 119.914 -0.330 0.000 2.719 377 V HA 0.495 4.614 4.120 -0.001 0.000 0.252 377 V C 1.472 177.480 176.094 -0.144 0.000 1.065 377 V CA 0.312 62.444 62.300 -0.280 0.000 1.086 377 V CB -1.790 29.767 31.823 -0.444 0.000 0.700 377 V HN 1.123 nan 8.190 nan 0.000 0.467 378 G N 0.240 108.974 108.800 -0.110 0.000 2.728 378 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.294 378 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.294 378 G C -0.802 174.167 174.900 0.114 0.000 1.342 378 G CA -0.023 45.079 45.100 0.004 0.000 0.866 378 G HN 1.036 nan 8.290 nan 0.000 0.534 379 F N 2.500 122.443 119.950 -0.012 0.000 2.371 379 F HA 0.467 4.993 4.527 -0.001 0.000 0.343 379 F C 0.849 176.669 175.800 0.033 0.000 1.150 379 F CA -1.277 56.747 58.000 0.041 0.000 1.220 379 F CB -0.942 38.134 39.000 0.126 0.000 1.475 379 F HN 0.536 nan 8.300 nan 0.000 0.521 380 N N 3.165 121.876 118.700 0.019 0.000 2.671 380 N HA -0.202 4.538 4.740 -0.001 0.000 0.261 380 N C 1.229 176.664 175.510 -0.125 0.000 1.053 380 N CA 1.297 54.283 53.050 -0.105 0.000 0.732 380 N CB -1.198 37.155 38.487 -0.223 0.000 0.887 380 N HN 1.085 nan 8.380 nan 0.000 0.546 381 G N -1.342 107.423 108.800 -0.059 0.000 2.253 381 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 381 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 381 G C 0.103 174.978 174.900 -0.041 0.000 0.998 381 G CA 0.942 46.010 45.100 -0.053 0.000 0.621 381 G HN 0.554 nan 8.290 nan 0.000 0.524 382 K N 0.841 121.217 120.400 -0.039 0.000 2.221 382 K HA 0.541 4.860 4.320 -0.001 0.000 0.243 382 K C -2.719 173.947 176.600 0.110 0.000 0.968 382 K CA -2.169 54.126 56.287 0.013 0.000 0.846 382 K CB 1.880 34.367 32.500 -0.021 0.000 1.141 382 K HN -0.052 nan 8.250 nan 0.000 0.434 383 P HA -0.036 nan 4.420 nan 0.000 0.268 383 P C 0.019 177.458 177.300 0.231 0.000 1.205 383 P CA 0.239 63.417 63.100 0.131 0.000 0.771 383 P CB 0.738 32.498 31.700 0.100 0.000 0.858 384 E N 1.973 122.291 120.200 0.197 0.000 2.230 384 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 384 E C 0.071 176.830 176.600 0.265 0.000 0.987 384 E CA 0.583 57.117 56.400 0.224 0.000 0.841 384 E CB -0.290 29.489 29.700 0.131 0.000 0.783 384 E HN 0.408 nan 8.360 nan 0.000 0.481 385 C N 0.758 120.199 119.300 0.235 0.000 2.364 385 C HA 0.721 5.180 4.460 -0.001 0.000 0.356 385 C C -0.894 174.312 174.990 0.360 0.000 1.201 385 C CA -0.401 58.764 59.018 0.245 0.000 2.227 385 C CB -0.570 27.315 27.740 0.242 0.000 2.387 385 C HN 0.452 nan 8.230 nan 0.000 0.546 386 Y N 2.655 123.092 120.300 0.228 0.000 2.689 386 Y HA 0.747 5.296 4.550 -0.002 0.000 0.333 386 Y C -1.207 174.815 175.900 0.203 0.000 1.208 386 Y CA -1.349 56.833 58.100 0.136 0.000 1.055 386 Y CB 0.566 39.004 38.460 -0.037 0.000 1.304 386 Y HN 0.826 nan 8.280 nan 0.000 0.455 387 Y N -0.675 119.749 120.300 0.207 0.000 2.677 387 Y HA 0.863 5.412 4.550 -0.002 0.000 0.334 387 Y C -2.150 173.776 175.900 0.043 0.000 1.154 387 Y CA -2.523 55.679 58.100 0.170 0.000 1.070 387 Y CB 1.308 39.808 38.460 0.067 0.000 1.294 387 Y HN 0.548 nan 8.280 nan 0.000 0.475 388 F N 0.694 120.908 119.950 0.440 0.000 2.507 388 F HA 0.539 5.066 4.527 -0.000 0.000 0.327 388 F C -0.083 175.901 175.800 0.307 0.000 1.068 388 F CA -0.811 57.339 58.000 0.249 0.000 0.965 388 F CB 2.076 41.198 39.000 0.202 0.000 1.192 388 F HN 0.599 nan 8.300 nan 0.000 0.476 389 E N 1.436 121.859 120.200 0.371 0.000 2.210 389 E HA 0.251 4.600 4.350 -0.001 0.000 0.266 389 E C -0.852 175.891 176.600 0.237 0.000 0.883 389 E CA -0.613 55.960 56.400 0.289 0.000 0.761 389 E CB 0.749 30.568 29.700 0.198 0.000 1.156 389 E HN 0.620 nan 8.360 nan 0.000 0.412 390 N N 4.385 123.206 118.700 0.203 0.000 2.686 390 N HA -0.153 4.586 4.740 -0.001 0.000 0.261 390 N C -1.977 173.620 175.510 0.145 0.000 1.001 390 N CA 0.626 53.771 53.050 0.159 0.000 0.764 390 N CB -0.579 37.975 38.487 0.112 0.000 0.898 390 N HN 0.550 nan 8.380 nan 0.000 0.544 391 P HA -0.187 nan 4.420 nan 0.000 0.216 391 P C 1.190 178.456 177.300 -0.056 0.000 1.150 391 P CA 1.800 64.927 63.100 0.045 0.000 0.837 391 P CB -0.025 31.695 31.700 0.032 0.000 0.786 392 T N -5.583 108.946 114.554 -0.042 0.000 3.107 392 T HA 0.081 4.430 4.350 -0.001 0.000 0.249 392 T C 0.910 175.546 174.700 -0.107 0.000 1.096 392 T CA -0.244 61.769 62.100 -0.145 0.000 1.012 392 T CB -0.674 67.996 68.868 -0.330 0.000 0.977 392 T HN -0.067 nan 8.240 nan 0.000 0.527 393 N N 2.856 121.531 118.700 -0.042 0.000 2.678 393 N HA 0.230 4.969 4.740 -0.001 0.000 0.231 393 N C -1.779 173.722 175.510 -0.015 0.000 1.038 393 N CA -2.226 50.809 53.050 -0.026 0.000 0.932 393 N CB 1.843 40.334 38.487 0.007 0.000 1.176 393 N HN 0.082 nan 8.380 nan 0.000 0.511 394 P HA -0.139 nan 4.420 nan 0.000 0.222 394 P C 0.329 177.624 177.300 -0.008 0.000 1.142 394 P CA 1.243 64.328 63.100 -0.024 0.000 0.788 394 P CB 0.536 32.213 31.700 -0.039 0.000 0.767 395 E N -0.941 119.255 120.200 -0.006 0.000 2.442 395 E HA 0.100 4.449 4.350 -0.001 0.000 0.195 395 E C 1.660 178.267 176.600 0.011 0.000 1.030 395 E CA 0.351 56.751 56.400 0.000 0.000 0.869 395 E CB 0.024 29.723 29.700 -0.003 0.000 0.857 395 E HN 0.338 nan 8.360 nan 0.000 0.505 396 L N -0.558 120.678 121.223 0.022 0.000 3.128 396 L HA 0.213 4.553 4.340 -0.001 0.000 0.277 396 L C 0.661 177.565 176.870 0.057 0.000 1.171 396 L CA -0.506 54.356 54.840 0.036 0.000 1.008 396 L CB 0.960 43.044 42.059 0.042 0.000 1.442 396 L HN 0.043 nan 8.230 nan 0.000 0.584 397 C N 2.903 122.239 119.300 0.061 0.000 2.519 397 C HA 0.110 4.569 4.460 -0.001 0.000 0.402 397 C C 0.358 175.416 174.990 0.114 0.000 1.475 397 C CA 0.373 59.455 59.018 0.106 0.000 1.504 397 C CB -1.059 26.731 27.740 0.082 0.000 2.454 397 C HN 0.383 nan 8.230 nan 0.000 0.615 398 Q N 4.300 124.178 119.800 0.130 0.000 2.323 398 Q HA 0.316 4.655 4.340 -0.001 0.000 0.271 398 Q C -0.897 175.082 176.000 -0.036 0.000 1.048 398 Q CA -0.510 55.320 55.803 0.046 0.000 0.792 398 Q CB 2.017 30.762 28.738 0.012 0.000 1.280 398 Q HN 0.734 nan 8.270 nan 0.000 0.441 399 K N 2.837 123.138 120.400 -0.166 0.000 2.349 399 K HA 0.155 4.474 4.320 -0.001 0.000 0.288 399 K C -0.788 175.581 176.600 -0.385 0.000 1.058 399 K CA -0.132 55.884 56.287 -0.452 0.000 0.953 399 K CB 0.515 32.712 32.500 -0.504 0.000 0.997 399 K HN 0.267 nan 8.250 nan 0.000 0.477 400 K N 5.915 125.994 120.400 -0.536 0.000 2.292 400 K HA 0.384 4.703 4.320 -0.001 0.000 0.257 400 K C -2.566 173.801 176.600 -0.389 0.000 0.940 400 K CA -2.251 53.714 56.287 -0.537 0.000 0.811 400 K CB 1.799 33.764 32.500 -0.892 0.000 1.120 400 K HN 0.546 nan 8.250 nan 0.000 0.428 401 P HA 0.104 nan 4.420 nan 0.000 0.275 401 P C -1.118 176.319 177.300 0.228 0.000 1.228 401 P CA -0.215 62.931 63.100 0.078 0.000 0.786 401 P CB 0.583 32.313 31.700 0.050 0.000 0.927 402 Y N 1.888 122.288 120.300 0.166 0.000 2.373 402 Y HA 0.321 4.870 4.550 -0.001 0.000 0.336 402 Y C -0.730 175.238 175.900 0.112 0.000 0.979 402 Y CA -0.839 57.380 58.100 0.198 0.000 1.080 402 Y CB 1.156 39.783 38.460 0.277 0.000 1.190 402 Y HN 0.366 nan 8.280 nan 0.000 0.446 403 C N 7.640 126.613 119.300 -0.545 0.000 2.383 403 C HA 0.239 4.698 4.460 -0.001 0.000 0.350 403 C C 0.570 175.231 174.990 -0.549 0.000 1.173 403 C CA -0.696 58.076 59.018 -0.410 0.000 1.645 403 C CB -1.547 26.018 27.740 -0.292 0.000 2.221 403 C HN 0.685 nan 8.230 nan 0.000 0.528 404 L N 4.186 125.266 121.223 -0.239 0.000 2.990 404 L HA 0.157 4.496 4.340 -0.001 0.000 0.231 404 L C 1.468 178.261 176.870 -0.127 0.000 1.341 404 L CA 0.530 55.304 54.840 -0.109 0.000 1.208 404 L CB -1.132 40.951 42.059 0.041 0.000 1.571 404 L HN 0.693 nan 8.230 nan 0.000 0.453 405 D N 0.793 121.103 120.400 -0.149 0.000 2.327 405 D HA -0.256 4.383 4.640 -0.001 0.000 0.205 405 D C 0.393 176.616 176.300 -0.128 0.000 1.036 405 D CA 1.305 55.233 54.000 -0.120 0.000 0.897 405 D CB 0.233 40.971 40.800 -0.103 0.000 1.117 405 D HN 0.399 nan 8.370 nan 0.000 0.471 406 N N 0.495 119.126 118.700 -0.115 0.000 2.500 406 N HA 0.118 4.857 4.740 -0.001 0.000 0.236 406 N C -1.871 173.513 175.510 -0.210 0.000 1.022 406 N CA -1.454 51.512 53.050 -0.140 0.000 0.935 406 N CB 1.587 40.048 38.487 -0.043 0.000 1.147 406 N HN 0.130 nan 8.380 nan 0.000 0.512 407 P HA -0.057 nan 4.420 nan 0.000 0.234 407 P C -0.545 176.524 177.300 -0.384 0.000 1.167 407 P CA 0.627 63.469 63.100 -0.430 0.000 0.763 407 P CB -0.029 31.346 31.700 -0.541 0.000 0.835 408 Y N 2.573 122.876 120.300 0.005 0.000 2.341 408 Y HA 0.410 4.959 4.550 -0.002 0.000 0.340 408 Y C -1.551 174.372 175.900 0.038 0.000 0.997 408 Y CA -2.886 55.228 58.100 0.023 0.000 1.149 408 Y CB 0.615 39.103 38.460 0.046 0.000 1.171 408 Y HN -0.007 nan 8.280 nan 0.000 0.494 409 P HA 0.503 nan 4.420 nan 0.000 0.283 409 P C -1.054 176.265 177.300 0.032 0.000 1.271 409 P CA -0.715 62.480 63.100 0.158 0.000 0.841 409 P CB 2.200 34.015 31.700 0.191 0.000 1.122 410 M N -0.208 119.368 119.600 -0.041 0.000 2.578 410 M HA 0.540 5.019 4.480 -0.001 0.000 0.276 410 M C -1.850 174.357 176.300 -0.154 0.000 1.245 410 M CA -0.987 54.258 55.300 -0.092 0.000 0.871 410 M CB 1.917 34.455 32.600 -0.104 0.000 1.722 410 M HN -0.003 nan 8.290 nan 0.000 0.473 411 L N 2.408 123.531 121.223 -0.168 0.000 2.309 411 L HA 0.675 5.014 4.340 -0.001 0.000 0.282 411 L C -1.310 175.409 176.870 -0.253 0.000 1.036 411 L CA -0.989 53.727 54.840 -0.207 0.000 0.806 411 L CB 1.934 43.874 42.059 -0.197 0.000 1.220 411 L HN 0.675 nan 8.230 nan 0.000 0.429 412 L N 4.426 125.496 121.223 -0.255 0.000 2.319 412 L HA 0.453 4.792 4.340 -0.001 0.000 0.281 412 L C -0.671 176.026 176.870 -0.288 0.000 1.005 412 L CA -0.262 54.416 54.840 -0.270 0.000 0.828 412 L CB 1.726 43.646 42.059 -0.230 0.000 1.227 412 L HN 0.228 nan 8.230 nan 0.000 0.415 413 V N 4.903 124.577 119.914 -0.401 0.000 2.320 413 V HA 0.344 4.463 4.120 -0.001 0.000 0.265 413 V C 0.015 176.014 176.094 -0.158 0.000 1.048 413 V CA -0.544 61.537 62.300 -0.365 0.000 0.865 413 V CB 0.699 32.080 31.823 -0.738 0.000 1.043 413 V HN 0.772 nan 8.190 nan 0.000 0.474 414 N N 5.728 124.375 118.700 -0.089 0.000 2.462 414 N HA 0.414 5.153 4.740 -0.001 0.000 0.242 414 N C -0.514 175.012 175.510 0.027 0.000 1.010 414 N CA -0.177 52.864 53.050 -0.016 0.000 0.939 414 N CB 0.794 39.255 38.487 -0.042 0.000 1.127 414 N HN 0.595 nan 8.380 nan 0.000 0.509 415 M N 2.723 122.384 119.600 0.102 0.000 2.069 415 M HA 0.385 4.864 4.480 -0.001 0.000 0.349 415 M C 0.858 177.215 176.300 0.095 0.000 1.194 415 M CA -0.562 54.809 55.300 0.119 0.000 1.081 415 M CB 1.395 34.168 32.600 0.287 0.000 1.500 415 M HN 0.563 nan 8.290 nan 0.000 0.438 416 G N 0.593 109.407 108.800 0.023 0.000 3.247 416 G HA2 0.268 4.227 3.960 -0.001 0.000 0.163 416 G HA3 0.268 4.227 3.960 -0.001 0.000 0.163 416 G C 0.846 175.733 174.900 -0.020 0.000 1.206 416 G CA 0.111 45.212 45.100 0.002 0.000 0.918 416 G HN 0.596 nan 8.290 nan 0.000 0.625 417 S N -0.874 114.816 115.700 -0.016 0.000 2.382 417 S HA 0.230 4.700 4.470 -0.001 0.000 0.228 417 S C 1.270 175.857 174.600 -0.022 0.000 1.027 417 S CA 1.252 59.449 58.200 -0.005 0.000 0.991 417 S CB -0.486 62.717 63.200 0.005 0.000 0.823 417 S HN 1.005 nan 8.310 nan 0.000 0.469 418 G N -0.163 108.622 108.800 -0.026 0.000 3.108 418 G HA2 0.628 4.587 3.960 -0.001 0.000 0.268 418 G HA3 0.628 4.587 3.960 -0.001 0.000 0.268 418 G C -1.563 173.313 174.900 -0.039 0.000 1.361 418 G CA -0.654 44.425 45.100 -0.034 0.000 1.047 418 G HN 0.311 nan 8.290 nan 0.000 0.540 419 V N -0.010 119.883 119.914 -0.035 0.000 2.588 419 V HA 0.649 4.768 4.120 -0.001 0.000 0.304 419 V C -0.206 175.869 176.094 -0.031 0.000 1.042 419 V CA -0.669 61.614 62.300 -0.029 0.000 0.877 419 V CB 1.556 33.364 31.823 -0.025 0.000 0.996 419 V HN 0.629 nan 8.190 nan 0.000 0.425 420 S N 4.546 120.224 115.700 -0.036 0.000 2.482 420 S HA 0.739 5.209 4.470 -0.001 0.000 0.303 420 S C -0.635 173.921 174.600 -0.074 0.000 1.091 420 S CA -0.460 57.713 58.200 -0.045 0.000 1.057 420 S CB 1.111 64.289 63.200 -0.037 0.000 1.031 420 S HN 0.556 nan 8.310 nan 0.000 0.485 421 I N 4.403 124.924 120.570 -0.081 0.000 2.389 421 I HA 0.409 4.578 4.170 -0.001 0.000 0.288 421 I C -1.296 174.759 176.117 -0.103 0.000 0.999 421 I CA -0.643 60.586 61.300 -0.117 0.000 1.129 421 I CB 1.362 39.290 38.000 -0.119 0.000 1.288 421 I HN 0.326 nan 8.210 nan 0.000 0.444 422 L N 5.844 126.987 121.223 -0.133 0.000 2.346 422 L HA 0.725 5.064 4.340 -0.001 0.000 0.274 422 L C 0.122 176.889 176.870 -0.171 0.000 1.007 422 L CA -0.439 54.329 54.840 -0.119 0.000 0.818 422 L CB 1.879 43.861 42.059 -0.128 0.000 1.284 422 L HN 0.612 nan 8.230 nan 0.000 0.424 423 A N 2.605 125.308 122.820 -0.194 0.000 2.260 423 A HA 0.712 5.031 4.320 -0.001 0.000 0.308 423 A C -0.554 176.703 177.584 -0.546 0.000 1.254 423 A CA -0.486 51.314 52.037 -0.394 0.000 0.874 423 A CB 0.602 19.336 19.000 -0.445 0.000 1.153 423 A HN 0.433 nan 8.150 nan 0.000 0.527 424 V N 4.257 123.919 119.914 -0.418 0.000 2.311 424 V HA 0.175 4.294 4.120 -0.001 0.000 0.275 424 V C -0.069 175.926 176.094 -0.166 0.000 1.022 424 V CA 0.023 62.211 62.300 -0.187 0.000 0.830 424 V CB -0.167 31.647 31.823 -0.014 0.000 1.012 424 V HN 0.962 nan 8.190 nan 0.000 0.452 425 Y N 2.367 122.739 120.300 0.119 0.000 2.476 425 Y HA 0.226 4.775 4.550 -0.001 0.000 0.283 425 Y C 1.326 177.080 175.900 -0.242 0.000 1.109 425 Y CA 0.429 58.545 58.100 0.027 0.000 1.246 425 Y CB 0.634 39.079 38.460 -0.025 0.000 1.068 425 Y HN 0.735 nan 8.280 nan 0.000 0.552 426 S N -1.052 114.466 115.700 -0.304 0.000 2.615 426 S HA 0.186 4.655 4.470 -0.001 0.000 0.268 426 S C 0.215 174.569 174.600 -0.409 0.000 1.146 426 S CA -0.811 56.790 58.200 -0.998 0.000 0.818 426 S CB 1.359 64.239 63.200 -0.532 0.000 1.111 426 S HN 0.223 nan 8.310 nan 0.000 0.465 427 K N 0.262 120.468 120.400 -0.323 0.000 2.113 427 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 427 K C 0.257 176.901 176.600 0.073 0.000 1.047 427 K CA 2.057 58.380 56.287 0.060 0.000 0.928 427 K CB -0.564 31.986 32.500 0.083 0.000 0.716 427 K HN 0.586 nan 8.250 nan 0.000 0.446 428 D N 0.057 120.426 120.400 -0.051 0.000 2.369 428 D HA 0.018 4.657 4.640 -0.001 0.000 0.211 428 D C -0.415 175.744 176.300 -0.235 0.000 1.077 428 D CA 0.184 54.121 54.000 -0.105 0.000 0.842 428 D CB 0.132 40.879 40.800 -0.089 0.000 0.947 428 D HN 0.184 nan 8.370 nan 0.000 0.509 429 N N 0.943 119.539 118.700 -0.173 0.000 2.491 429 N HA 0.212 4.951 4.740 -0.001 0.000 0.274 429 N C -1.691 173.836 175.510 0.029 0.000 1.023 429 N CA -0.555 52.409 53.050 -0.144 0.000 0.902 429 N CB 0.588 39.055 38.487 -0.033 0.000 1.267 429 N HN -0.112 nan 8.380 nan 0.000 0.503 430 Y N 0.383 120.730 120.300 0.078 0.000 2.592 430 Y HA 0.595 5.144 4.550 -0.001 0.000 0.334 430 Y C -1.368 174.552 175.900 0.035 0.000 1.136 430 Y CA -1.270 56.834 58.100 0.006 0.000 1.042 430 Y CB 0.773 39.194 38.460 -0.065 0.000 1.325 430 Y HN 0.462 nan 8.280 nan 0.000 0.457 431 K N 0.807 121.352 120.400 0.242 0.000 2.536 431 K HA 0.629 4.948 4.320 -0.001 0.000 0.269 431 K C -1.618 175.042 176.600 0.100 0.000 0.965 431 K CA -1.243 55.152 56.287 0.180 0.000 0.860 431 K CB 2.779 35.378 32.500 0.165 0.000 1.423 431 K HN 0.855 nan 8.250 nan 0.000 0.438 432 R N 1.610 122.155 120.500 0.076 0.000 2.267 432 R HA 0.112 4.451 4.340 -0.001 0.000 0.319 432 R C 0.742 177.054 176.300 0.020 0.000 1.067 432 R CA -0.295 55.821 56.100 0.026 0.000 0.936 432 R CB 0.746 31.059 30.300 0.023 0.000 1.006 432 R HN 0.681 nan 8.270 nan 0.000 0.452 433 V N 0.515 120.428 119.914 -0.002 0.000 2.725 433 V HA 0.187 4.306 4.120 -0.001 0.000 0.247 433 V C 0.904 176.991 176.094 -0.010 0.000 1.058 433 V CA 1.136 63.437 62.300 0.002 0.000 1.080 433 V CB 0.040 31.858 31.823 -0.008 0.000 0.713 433 V HN 0.819 nan 8.190 nan 0.000 0.465 434 T N -2.302 112.238 114.554 -0.024 0.000 2.674 434 T HA 0.608 4.957 4.350 -0.001 0.000 0.298 434 T C -0.664 174.015 174.700 -0.035 0.000 1.775 434 T CA 0.286 62.370 62.100 -0.027 0.000 0.960 434 T CB 0.944 69.793 68.868 -0.033 0.000 1.976 434 T HN 1.199 nan 8.240 nan 0.000 0.459 435 G N -0.217 108.562 108.800 -0.035 0.000 2.430 435 G HA2 0.567 4.526 3.960 -0.001 0.000 0.300 435 G HA3 0.567 4.526 3.960 -0.001 0.000 0.300 435 G C -1.215 173.666 174.900 -0.032 0.000 1.330 435 G CA 0.503 45.582 45.100 -0.036 0.000 0.813 435 G HN 0.960 nan 8.290 nan 0.000 0.487 436 T N -1.850 112.687 114.554 -0.029 0.000 2.956 436 T HA 0.530 4.879 4.350 -0.001 0.000 0.312 436 T C 1.181 175.867 174.700 -0.024 0.000 1.151 436 T CA 0.726 62.811 62.100 -0.026 0.000 1.024 436 T CB 1.434 70.286 68.868 -0.026 0.000 1.140 436 T HN 1.590 nan 8.240 nan 0.000 0.473 437 S N 3.331 119.020 115.700 -0.019 0.000 2.562 437 S HA 0.182 4.651 4.470 -0.001 0.000 0.221 437 S C 0.574 175.163 174.600 -0.018 0.000 0.975 437 S CA -0.009 58.181 58.200 -0.017 0.000 0.918 437 S CB -0.520 62.673 63.200 -0.011 0.000 0.772 437 S HN 0.531 nan 8.310 nan 0.000 0.531 438 L N 2.697 123.908 121.223 -0.019 0.000 2.356 438 L HA 0.649 4.988 4.340 -0.001 0.000 0.282 438 L C 0.828 177.661 176.870 -0.061 0.000 1.132 438 L CA 0.218 55.048 54.840 -0.017 0.000 0.923 438 L CB 0.439 42.501 42.059 0.006 0.000 1.278 438 L HN 0.359 nan 8.230 nan 0.000 0.436 439 G N 0.247 108.993 108.800 -0.090 0.000 3.247 439 G HA2 0.461 4.420 3.960 -0.001 0.000 0.226 439 G HA3 0.461 4.420 3.960 -0.001 0.000 0.226 439 G C 0.831 175.571 174.900 -0.266 0.000 1.220 439 G CA -0.005 44.962 45.100 -0.221 0.000 0.875 439 G HN 0.396 nan 8.290 nan 0.000 0.606 440 G N -0.208 108.398 108.800 -0.323 0.000 2.450 440 G HA2 0.090 4.050 3.960 -0.001 0.000 0.220 440 G HA3 0.090 4.050 3.960 -0.001 0.000 0.220 440 G C 1.660 176.736 174.900 0.294 0.000 1.130 440 G CA 1.751 46.881 45.100 0.050 0.000 0.760 440 G HN 1.033 nan 8.290 nan 0.000 0.557 441 G N -0.022 108.852 108.800 0.122 0.000 2.443 441 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.219 441 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.219 441 G C 1.789 176.750 174.900 0.102 0.000 1.131 441 G CA 1.620 46.790 45.100 0.117 0.000 0.775 441 G HN 0.393 nan 8.290 nan 0.000 0.547 442 T N 0.765 115.369 114.554 0.084 0.000 2.812 442 T HA -0.055 4.295 4.350 -0.001 0.000 0.264 442 T C 1.904 176.682 174.700 0.130 0.000 1.042 442 T CA 0.851 62.995 62.100 0.074 0.000 1.140 442 T CB -0.250 68.647 68.868 0.050 0.000 0.870 442 T HN 0.224 nan 8.240 nan 0.000 0.445 443 F N 2.201 122.179 119.950 0.047 0.000 2.069 443 F HA -0.049 4.480 4.527 0.004 0.000 0.298 443 F C 1.962 177.802 175.800 0.066 0.000 1.113 443 F CA 0.837 58.885 58.000 0.080 0.000 1.214 443 F CB -0.792 38.298 39.000 0.150 0.000 0.978 443 F HN 0.040 nan 8.300 nan 0.000 0.474 444 L N 0.806 121.983 121.223 -0.078 0.000 2.056 444 L HA 0.104 4.443 4.340 -0.001 0.000 0.207 444 L C 2.495 179.287 176.870 -0.130 0.000 1.078 444 L CA 2.168 56.893 54.840 -0.192 0.000 0.749 444 L CB -1.661 40.490 42.059 0.154 0.000 0.901 444 L HN 0.244 nan 8.230 nan 0.000 0.433 445 G N -0.294 108.487 108.800 -0.032 0.000 2.446 445 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 445 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 445 G C 1.637 176.500 174.900 -0.063 0.000 1.168 445 G CA 1.187 46.268 45.100 -0.031 0.000 0.771 445 G HN 0.428 nan 8.290 nan 0.000 0.551 446 L N -0.190 120.992 121.223 -0.068 0.000 2.093 446 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 446 L C 3.038 179.849 176.870 -0.098 0.000 1.085 446 L CA 0.569 55.366 54.840 -0.072 0.000 0.755 446 L CB -0.378 41.657 42.059 -0.040 0.000 0.904 446 L HN 0.274 nan 8.230 nan 0.000 0.435 447 C N -1.083 118.102 119.300 -0.192 0.000 2.425 447 C HA -0.174 4.285 4.460 -0.001 0.000 0.277 447 C C 3.065 177.971 174.990 -0.140 0.000 1.280 447 C CA 0.485 59.370 59.018 -0.221 0.000 1.744 447 C CB -0.879 26.575 27.740 -0.477 0.000 1.989 447 C HN 0.655 nan 8.230 nan 0.000 0.491 448 C N 0.423 119.648 119.300 -0.125 0.000 2.432 448 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 448 C C 2.573 177.532 174.990 -0.052 0.000 1.249 448 C CA 1.018 59.992 59.018 -0.074 0.000 1.725 448 C CB -1.476 26.233 27.740 -0.052 0.000 2.028 448 C HN 0.597 nan 8.230 nan 0.000 0.477 449 L N -0.056 121.136 121.223 -0.052 0.000 2.109 449 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 449 L C 2.387 179.237 176.870 -0.034 0.000 1.086 449 L CA 1.291 56.106 54.840 -0.040 0.000 0.760 449 L CB -0.448 41.584 42.059 -0.045 0.000 0.910 449 L HN 0.376 nan 8.230 nan 0.000 0.437 450 L N -1.120 120.082 121.223 -0.035 0.000 2.307 450 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 450 L C 2.252 179.119 176.870 -0.006 0.000 1.099 450 L CA 1.389 56.223 54.840 -0.010 0.000 0.816 450 L CB -0.311 41.759 42.059 0.019 0.000 0.952 450 L HN 0.399 nan 8.230 nan 0.000 0.455 451 T N -5.591 108.949 114.554 -0.024 0.000 2.975 451 T HA 0.271 4.620 4.350 -0.001 0.000 0.261 451 T C 1.380 176.066 174.700 -0.024 0.000 0.984 451 T CA 0.520 62.608 62.100 -0.021 0.000 0.911 451 T CB 1.039 69.889 68.868 -0.030 0.000 1.127 451 T HN 0.307 nan 8.240 nan 0.000 0.514 452 G N 1.511 110.293 108.800 -0.030 0.000 2.179 452 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 452 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 452 G C 0.629 175.513 174.900 -0.026 0.000 0.977 452 G CA 0.262 45.348 45.100 -0.023 0.000 0.641 452 G HN 1.420 nan 8.290 nan 0.000 0.533 453 C N -1.075 118.201 119.300 -0.040 0.000 2.705 453 C HA 0.742 5.201 4.460 -0.001 0.000 0.365 453 C C 1.482 176.454 174.990 -0.030 0.000 1.353 453 C CA 0.520 59.515 59.018 -0.038 0.000 2.339 453 C CB 0.921 28.622 27.740 -0.065 0.000 2.576 453 C HN 0.513 nan 8.230 nan 0.000 0.716 454 E N -0.449 119.744 120.200 -0.013 0.000 2.414 454 E HA 0.121 4.470 4.350 -0.001 0.000 0.208 454 E C 0.624 177.240 176.600 0.027 0.000 0.820 454 E CA 0.687 57.090 56.400 0.005 0.000 1.143 454 E CB 0.698 30.407 29.700 0.015 0.000 1.150 454 E HN 0.934 nan 8.360 nan 0.000 0.540 455 T N -2.831 111.745 114.554 0.038 0.000 2.930 455 T HA 0.285 4.634 4.350 -0.001 0.000 0.290 455 T C 0.432 175.206 174.700 0.124 0.000 1.052 455 T CA -0.785 61.371 62.100 0.094 0.000 1.017 455 T CB 1.476 70.405 68.868 0.102 0.000 1.137 455 T HN -0.070 nan 8.240 nan 0.000 0.511 456 F N 0.746 120.731 119.950 0.058 0.000 2.134 456 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 456 F C 2.474 178.359 175.800 0.142 0.000 1.097 456 F CA 2.060 60.135 58.000 0.125 0.000 1.264 456 F CB -0.097 38.999 39.000 0.160 0.000 1.001 456 F HN 0.916 nan 8.300 nan 0.000 0.479 457 E N 0.032 120.394 120.200 0.271 0.000 2.051 457 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 457 E C 2.093 178.737 176.600 0.073 0.000 0.991 457 E CA 1.710 58.209 56.400 0.166 0.000 0.799 457 E CB -0.172 29.611 29.700 0.138 0.000 0.748 457 E HN 0.552 nan 8.360 nan 0.000 0.449 458 E N 0.003 120.234 120.200 0.051 0.000 2.077 458 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 458 E C 2.027 178.618 176.600 -0.015 0.000 0.989 458 E CA 0.938 57.346 56.400 0.015 0.000 0.800 458 E CB -0.147 29.557 29.700 0.007 0.000 0.746 458 E HN 0.355 nan 8.360 nan 0.000 0.452 459 A N 1.138 123.919 122.820 -0.066 0.000 1.883 459 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 459 A C 2.192 179.816 177.584 0.068 0.000 1.186 459 A CA 1.167 53.120 52.037 -0.140 0.000 0.624 459 A CB -0.713 17.987 19.000 -0.500 0.000 0.822 459 A HN 0.152 nan 8.150 nan 0.000 0.444 460 L N -0.494 120.773 121.223 0.073 0.000 2.083 460 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 460 L C 2.568 179.453 176.870 0.025 0.000 1.083 460 L CA 1.133 56.007 54.840 0.057 0.000 0.752 460 L CB -0.513 41.522 42.059 -0.041 0.000 0.899 460 L HN 0.360 nan 8.230 nan 0.000 0.433 461 E N -0.228 119.984 120.200 0.020 0.000 2.106 461 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 461 E C 2.211 178.815 176.600 0.006 0.000 0.984 461 E CA 1.235 57.640 56.400 0.007 0.000 0.806 461 E CB -0.244 29.462 29.700 0.010 0.000 0.750 461 E HN 0.532 nan 8.360 nan 0.000 0.458 462 M N 0.349 119.958 119.600 0.016 0.000 2.132 462 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 462 M C 2.404 178.718 176.300 0.024 0.000 1.065 462 M CA 1.459 56.767 55.300 0.013 0.000 1.122 462 M CB -0.346 32.258 32.600 0.007 0.000 1.365 462 M HN 0.071 nan 8.290 nan 0.000 0.411 463 A N 0.565 123.422 122.820 0.062 0.000 1.940 463 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 463 A C 2.349 179.927 177.584 -0.010 0.000 1.176 463 A CA 1.900 53.973 52.037 0.061 0.000 0.631 463 A CB -0.905 18.171 19.000 0.128 0.000 0.814 463 A HN 0.509 nan 8.150 nan 0.000 0.446 464 A N -0.571 122.233 122.820 -0.026 0.000 2.019 464 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 464 A C 1.985 179.541 177.584 -0.046 0.000 1.164 464 A CA 1.899 53.904 52.037 -0.053 0.000 0.644 464 A CB -0.276 18.692 19.000 -0.053 0.000 0.805 464 A HN 0.538 nan 8.150 nan 0.000 0.449 465 K N -0.741 119.640 120.400 -0.031 0.000 2.361 465 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 465 K C 1.096 177.677 176.600 -0.031 0.000 1.032 465 K CA 0.354 56.622 56.287 -0.030 0.000 1.048 465 K CB 0.437 32.924 32.500 -0.022 0.000 0.842 465 K HN 0.389 nan 8.250 nan 0.000 0.526 466 G N 0.411 109.194 108.800 -0.028 0.000 2.580 466 G HA2 0.103 4.062 3.960 -0.001 0.000 0.278 466 G HA3 0.103 4.062 3.960 -0.001 0.000 0.278 466 G C -1.126 173.746 174.900 -0.048 0.000 1.212 466 G CA -0.256 44.826 45.100 -0.031 0.000 0.939 466 G HN 0.026 nan 8.290 nan 0.000 0.513 467 D N -1.266 119.103 120.400 -0.052 0.000 2.469 467 D HA 0.254 4.893 4.640 -0.001 0.000 0.251 467 D C 1.353 177.605 176.300 -0.080 0.000 1.173 467 D CA -0.398 53.562 54.000 -0.066 0.000 0.882 467 D CB 1.418 42.183 40.800 -0.057 0.000 1.129 467 D HN 0.198 nan 8.370 nan 0.000 0.549 468 S N 1.317 116.957 115.700 -0.099 0.000 2.515 468 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 468 S C 1.708 176.228 174.600 -0.135 0.000 0.987 468 S CA 1.112 59.230 58.200 -0.135 0.000 0.936 468 S CB -0.537 62.575 63.200 -0.147 0.000 0.766 468 S HN 0.530 nan 8.310 nan 0.000 0.528 469 T N -0.014 114.478 114.554 -0.102 0.000 3.051 469 T HA 0.060 4.409 4.350 -0.001 0.000 0.269 469 T C 1.409 176.064 174.700 -0.074 0.000 1.127 469 T CA 0.789 62.837 62.100 -0.086 0.000 1.107 469 T CB -0.468 68.358 68.868 -0.071 0.000 0.898 469 T HN 0.346 nan 8.240 nan 0.000 0.517 470 N N 0.771 119.426 118.700 -0.075 0.000 2.415 470 N HA 0.094 4.833 4.740 -0.001 0.000 0.176 470 N C 1.711 177.182 175.510 -0.065 0.000 1.042 470 N CA 0.584 53.600 53.050 -0.057 0.000 0.902 470 N CB 0.130 38.590 38.487 -0.046 0.000 0.986 470 N HN 0.358 nan 8.380 nan 0.000 0.447 471 V N 0.634 120.482 119.914 -0.110 0.000 2.492 471 V HA 0.012 4.131 4.120 -0.001 0.000 0.241 471 V C 0.318 176.318 176.094 -0.158 0.000 1.041 471 V CA 0.863 63.074 62.300 -0.148 0.000 1.057 471 V CB -0.130 31.515 31.823 -0.297 0.000 0.711 471 V HN 0.088 nan 8.190 nan 0.000 0.468 472 D N 0.872 121.164 120.400 -0.180 0.000 2.312 472 D HA 0.272 4.911 4.640 -0.001 0.000 0.248 472 D C -0.084 176.182 176.300 -0.057 0.000 1.086 472 D CA -0.139 53.787 54.000 -0.123 0.000 0.948 472 D CB 1.214 41.934 40.800 -0.133 0.000 1.162 472 D HN 0.176 nan 8.370 nan 0.000 0.446 473 K N 1.700 122.087 120.400 -0.022 0.000 2.240 473 K HA 0.366 4.685 4.320 -0.001 0.000 0.271 473 K C -0.643 175.955 176.600 -0.003 0.000 1.018 473 K CA -0.511 55.770 56.287 -0.011 0.000 0.874 473 K CB 0.522 33.023 32.500 0.002 0.000 1.098 473 K HN 0.335 nan 8.250 nan 0.000 0.458 474 L N 3.954 125.173 121.223 -0.006 0.000 2.375 474 L HA 0.232 4.572 4.340 -0.001 0.000 0.268 474 L C 1.695 178.591 176.870 0.043 0.000 1.058 474 L CA -0.898 53.949 54.840 0.012 0.000 0.803 474 L CB 1.461 43.520 42.059 0.000 0.000 1.212 474 L HN 0.509 nan 8.230 nan 0.000 0.451 475 V N 1.347 121.315 119.914 0.091 0.000 2.332 475 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 475 V C 2.435 178.632 176.094 0.171 0.000 1.055 475 V CA 2.430 64.837 62.300 0.179 0.000 1.038 475 V CB -0.843 31.116 31.823 0.226 0.000 0.651 475 V HN 0.953 nan 8.190 nan 0.000 0.450 476 K N -0.084 120.382 120.400 0.111 0.000 2.209 476 K HA -0.209 4.110 4.320 -0.001 0.000 0.204 476 K C 1.459 178.078 176.600 0.031 0.000 1.048 476 K CA 1.901 58.240 56.287 0.087 0.000 0.940 476 K CB -0.446 32.089 32.500 0.058 0.000 0.729 476 K HN 0.366 nan 8.250 nan 0.000 0.451 477 D N 1.073 121.474 120.400 0.002 0.000 2.264 477 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 477 D C 1.866 178.110 176.300 -0.093 0.000 0.966 477 D CA 0.950 54.928 54.000 -0.036 0.000 0.864 477 D CB 0.042 40.822 40.800 -0.033 0.000 0.933 477 D HN 0.385 nan 8.370 nan 0.000 0.499 478 I N -1.111 119.368 120.570 -0.152 0.000 2.810 478 I HA -0.134 4.035 4.170 -0.001 0.000 0.262 478 I C 1.151 176.950 176.117 -0.530 0.000 1.131 478 I CA 0.495 61.562 61.300 -0.387 0.000 1.453 478 I CB 0.158 37.805 38.000 -0.588 0.000 1.161 478 I HN -0.098 nan 8.210 nan 0.000 0.444 479 Y N 0.594 120.824 120.300 -0.118 0.000 2.458 479 Y HA 0.357 4.906 4.550 -0.001 0.000 0.256 479 Y C 1.713 177.582 175.900 -0.052 0.000 1.159 479 Y CA 0.208 58.232 58.100 -0.127 0.000 1.261 479 Y CB 0.323 38.670 38.460 -0.189 0.000 1.119 479 Y HN 0.238 nan 8.280 nan 0.000 0.524 480 G N -0.109 108.728 108.800 0.061 0.000 2.155 480 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.257 480 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.257 480 G C 0.591 175.532 174.900 0.069 0.000 0.983 480 G CA 0.271 45.400 45.100 0.047 0.000 0.676 480 G HN 0.996 nan 8.290 nan 0.000 0.528 481 G N -1.163 107.701 108.800 0.107 0.000 2.398 481 G HA2 0.449 4.409 3.960 -0.001 0.000 0.251 481 G HA3 0.449 4.409 3.960 -0.001 0.000 0.251 481 G C -1.140 173.836 174.900 0.127 0.000 1.277 481 G CA 0.224 45.381 45.100 0.096 0.000 0.927 481 G HN 0.422 nan 8.290 nan 0.000 0.477 482 D N -0.534 119.924 120.400 0.098 0.000 2.378 482 D HA 0.435 5.074 4.640 -0.001 0.000 0.238 482 D C -0.601 175.764 176.300 0.109 0.000 1.180 482 D CA 0.743 54.800 54.000 0.096 0.000 0.895 482 D CB 0.521 41.356 40.800 0.057 0.000 1.192 482 D HN 0.358 nan 8.370 nan 0.000 0.438 483 Y N 1.228 121.443 120.300 -0.141 0.000 2.748 483 Y HA 0.175 4.724 4.550 -0.001 0.000 0.359 483 Y C 0.837 176.602 175.900 -0.225 0.000 1.030 483 Y CA -0.734 57.154 58.100 -0.354 0.000 1.169 483 Y CB -0.096 37.917 38.460 -0.745 0.000 1.127 483 Y HN 0.436 nan 8.280 nan 0.000 0.644 484 E N 2.033 122.094 120.200 -0.232 0.000 2.108 484 E HA -0.353 3.996 4.350 -0.001 0.000 0.203 484 E C 1.889 178.282 176.600 -0.344 0.000 1.022 484 E CA 1.735 58.000 56.400 -0.225 0.000 0.823 484 E CB 0.027 29.636 29.700 -0.151 0.000 0.744 484 E HN 0.596 nan 8.360 nan 0.000 0.456 485 R N 0.225 120.341 120.500 -0.639 0.000 2.153 485 R HA -0.173 4.166 4.340 -0.001 0.000 0.252 485 R C 1.688 177.833 176.300 -0.260 0.000 1.158 485 R CA 1.629 57.373 56.100 -0.592 0.000 0.975 485 R CB -0.177 29.526 30.300 -0.995 0.000 0.871 485 R HN 0.250 nan 8.270 nan 0.000 0.450 486 F N -1.028 118.594 119.950 -0.546 0.000 2.695 486 F HA 0.226 4.752 4.527 -0.002 0.000 0.303 486 F C 1.316 177.032 175.800 -0.141 0.000 1.091 486 F CA -0.147 57.709 58.000 -0.240 0.000 1.300 486 F CB 0.992 39.932 39.000 -0.099 0.000 1.071 486 F HN 0.334 nan 8.300 nan 0.000 0.578 487 G N 2.274 111.077 108.800 0.005 0.000 2.225 487 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 487 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 487 G C -0.128 174.785 174.900 0.022 0.000 1.024 487 G CA -0.092 45.000 45.100 -0.013 0.000 0.784 487 G HN 0.306 nan 8.290 nan 0.000 0.507 488 L N 0.786 122.064 121.223 0.091 0.000 2.264 488 L HA 0.369 4.708 4.340 -0.001 0.000 0.289 488 L C 1.201 178.154 176.870 0.139 0.000 1.044 488 L CA -0.913 54.022 54.840 0.157 0.000 0.807 488 L CB 1.156 43.375 42.059 0.266 0.000 1.192 488 L HN 0.495 nan 8.230 nan 0.000 0.425 489 Q N 2.116 122.005 119.800 0.147 0.000 2.373 489 Q HA 0.193 4.532 4.340 -0.001 0.000 0.255 489 Q C 1.076 177.155 176.000 0.133 0.000 0.980 489 Q CA -0.072 55.807 55.803 0.126 0.000 0.882 489 Q CB 0.915 29.733 28.738 0.133 0.000 1.249 489 Q HN 0.778 nan 8.270 nan 0.000 0.438 490 G N 1.552 110.417 108.800 0.108 0.000 2.462 490 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.220 490 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.220 490 G C 1.390 176.336 174.900 0.077 0.000 1.121 490 G CA 0.900 46.062 45.100 0.103 0.000 0.758 490 G HN 0.770 nan 8.290 nan 0.000 0.559 491 S N 0.154 115.895 115.700 0.067 0.000 2.489 491 S HA 0.498 4.967 4.470 -0.001 0.000 0.228 491 S C 1.403 176.008 174.600 0.009 0.000 0.995 491 S CA 0.490 58.709 58.200 0.032 0.000 0.934 491 S CB -0.056 63.164 63.200 0.033 0.000 0.771 491 S HN 0.612 nan 8.310 nan 0.000 0.522 492 A N 1.860 124.700 122.820 0.034 0.000 2.483 492 A HA 0.510 4.829 4.320 -0.001 0.000 0.238 492 A C 0.255 177.815 177.584 -0.040 0.000 1.070 492 A CA -0.438 51.563 52.037 -0.060 0.000 0.770 492 A CB 0.110 19.129 19.000 0.031 0.000 1.008 492 A HN 0.352 nan 8.150 nan 0.000 0.497 493 V N 2.398 122.253 119.914 -0.097 0.000 2.508 493 V HA 0.283 4.402 4.120 -0.001 0.000 0.281 493 V C 1.384 177.499 176.094 0.035 0.000 1.041 493 V CA 0.634 62.915 62.300 -0.031 0.000 1.016 493 V CB 0.396 32.194 31.823 -0.042 0.000 0.984 493 V HN 1.101 nan 8.190 nan 0.000 0.478 494 A N 4.041 126.898 122.820 0.062 0.000 1.903 494 A HA 0.197 4.516 4.320 -0.001 0.000 0.213 494 A C 1.227 178.870 177.584 0.098 0.000 1.185 494 A CA 0.976 53.075 52.037 0.104 0.000 0.628 494 A CB 0.147 19.205 19.000 0.096 0.000 0.830 494 A HN 0.746 nan 8.150 nan 0.000 0.446 495 S N -0.179 115.564 115.700 0.072 0.000 2.720 495 S HA 0.468 4.937 4.470 -0.001 0.000 0.278 495 S C -0.796 173.853 174.600 0.082 0.000 1.172 495 S CA -0.547 57.704 58.200 0.085 0.000 1.019 495 S CB 0.986 64.231 63.200 0.075 0.000 1.049 495 S HN 0.268 nan 8.310 nan 0.000 0.483 496 S N 3.536 119.307 115.700 0.119 0.000 2.533 496 S HA 0.351 4.821 4.470 -0.001 0.000 0.282 496 S C 0.128 174.891 174.600 0.272 0.000 1.304 496 S CA -0.012 58.270 58.200 0.136 0.000 1.063 496 S CB -0.499 62.838 63.200 0.229 0.000 0.881 496 S HN 0.837 nan 8.310 nan 0.000 0.493 497 F N 0.111 120.078 119.950 0.028 0.000 3.006 497 F HA -0.261 4.263 4.527 -0.004 0.000 0.289 497 F C 1.743 177.553 175.800 0.016 0.000 0.772 497 F CA 0.606 58.618 58.000 0.021 0.000 1.162 497 F CB -1.821 37.193 39.000 0.024 0.000 1.382 497 F HN 0.760 nan 8.300 nan 0.000 0.406 498 G N -0.302 108.577 108.800 0.131 0.000 2.559 498 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 498 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 498 G C 1.439 176.372 174.900 0.055 0.000 1.126 498 G CA 1.028 46.180 45.100 0.087 0.000 0.778 498 G HN 0.405 nan 8.290 nan 0.000 0.543 499 N N 0.022 118.748 118.700 0.043 0.000 2.373 499 N HA 0.069 4.808 4.740 -0.001 0.000 0.181 499 N C 1.923 177.458 175.510 0.042 0.000 1.082 499 N CA 0.054 53.119 53.050 0.025 0.000 0.885 499 N CB 0.063 38.551 38.487 0.002 0.000 0.977 499 N HN 0.135 nan 8.380 nan 0.000 0.462 500 M N 0.581 120.228 119.600 0.079 0.000 2.700 500 M HA 0.058 4.537 4.480 -0.001 0.000 0.249 500 M C 1.446 177.783 176.300 0.061 0.000 1.082 500 M CA 0.683 56.036 55.300 0.089 0.000 1.077 500 M CB -0.614 32.087 32.600 0.168 0.000 1.477 500 M HN 0.186 nan 8.290 nan 0.000 0.529 501 M N -2.025 117.604 119.600 0.047 0.000 2.561 501 M HA 0.169 4.648 4.480 -0.001 0.000 0.238 501 M C 0.416 176.728 176.300 0.021 0.000 1.131 501 M CA 0.363 55.681 55.300 0.031 0.000 1.046 501 M CB -0.774 31.841 32.600 0.026 0.000 1.532 501 M HN 0.026 nan 8.290 nan 0.000 0.497 502 S N 1.907 117.619 115.700 0.020 0.000 2.438 502 S HA 0.266 4.735 4.470 -0.001 0.000 0.293 502 S C 0.908 175.515 174.600 0.012 0.000 1.141 502 S CA -0.578 57.629 58.200 0.012 0.000 1.080 502 S CB 1.462 64.666 63.200 0.007 0.000 0.978 502 S HN 0.500 nan 8.310 nan 0.000 0.479 503 K N 3.763 124.168 120.400 0.009 0.000 2.063 503 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 503 K C 1.423 178.026 176.600 0.006 0.000 1.048 503 K CA 1.817 58.108 56.287 0.008 0.000 0.928 503 K CB -0.142 32.361 32.500 0.005 0.000 0.713 503 K HN 0.800 nan 8.250 nan 0.000 0.442 504 E N 0.158 120.360 120.200 0.003 0.000 2.153 504 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 504 E C 1.963 178.563 176.600 0.001 0.000 0.988 504 E CA 0.808 57.208 56.400 0.001 0.000 0.811 504 E CB 0.131 29.830 29.700 -0.002 0.000 0.746 504 E HN 0.206 nan 8.360 nan 0.000 0.466 505 K N 0.773 121.174 120.400 0.003 0.000 2.116 505 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 505 K C 2.035 178.639 176.600 0.007 0.000 1.052 505 K CA 0.590 56.878 56.287 0.002 0.000 0.952 505 K CB -0.175 32.328 32.500 0.004 0.000 0.729 505 K HN 0.080 nan 8.250 nan 0.000 0.446 506 R N 1.080 121.588 120.500 0.015 0.000 2.152 506 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 506 R C 1.270 177.577 176.300 0.013 0.000 1.117 506 R CA 1.041 57.153 56.100 0.021 0.000 0.981 506 R CB -0.142 30.173 30.300 0.025 0.000 0.870 506 R HN 0.181 nan 8.270 nan 0.000 0.451 507 D N -0.052 120.352 120.400 0.007 0.000 2.350 507 D HA -0.078 4.561 4.640 -0.001 0.000 0.216 507 D C 1.543 177.843 176.300 0.000 0.000 0.968 507 D CA 1.221 55.223 54.000 0.004 0.000 0.894 507 D CB 0.124 40.924 40.800 0.001 0.000 0.909 507 D HN 0.255 nan 8.370 nan 0.000 0.520 508 S N -0.207 115.492 115.700 -0.001 0.000 2.540 508 S HA 0.089 4.558 4.470 -0.001 0.000 0.218 508 S C 0.975 175.571 174.600 -0.008 0.000 0.977 508 S CA -0.650 57.546 58.200 -0.006 0.000 0.918 508 S CB -0.255 62.940 63.200 -0.010 0.000 0.806 508 S HN 0.310 nan 8.310 nan 0.000 0.496 509 I N 1.032 121.601 120.570 -0.002 0.000 2.677 509 I HA 0.738 4.907 4.170 -0.001 0.000 0.305 509 I C -0.116 176.001 176.117 0.000 0.000 0.988 509 I CA -0.853 60.445 61.300 -0.003 0.000 1.260 509 I CB 1.829 39.833 38.000 0.006 0.000 1.410 509 I HN 0.198 nan 8.210 nan 0.000 0.523 510 S N 3.301 118.999 115.700 -0.003 0.000 2.726 510 S HA 0.469 4.938 4.470 -0.001 0.000 0.308 510 S C 0.468 175.072 174.600 0.006 0.000 1.115 510 S CA -0.917 57.283 58.200 -0.000 0.000 0.965 510 S CB 2.053 65.249 63.200 -0.006 0.000 1.145 510 S HN 0.756 nan 8.310 nan 0.000 0.532 511 K N 0.619 121.022 120.400 0.005 0.000 2.097 511 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 511 K C 1.890 178.496 176.600 0.009 0.000 1.050 511 K CA 1.590 57.882 56.287 0.009 0.000 0.938 511 K CB -0.225 32.276 32.500 0.001 0.000 0.718 511 K HN 0.677 nan 8.250 nan 0.000 0.442 512 E N 0.830 121.032 120.200 0.002 0.000 2.110 512 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 512 E C 1.520 178.122 176.600 0.002 0.000 0.988 512 E CA 1.201 57.603 56.400 0.002 0.000 0.804 512 E CB 0.008 29.704 29.700 -0.006 0.000 0.745 512 E HN 0.272 nan 8.360 nan 0.000 0.458 513 D N 0.718 121.114 120.400 -0.008 0.000 2.117 513 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 513 D C 2.077 178.363 176.300 -0.024 0.000 0.982 513 D CA 0.775 54.759 54.000 -0.027 0.000 0.828 513 D CB -0.197 40.583 40.800 -0.034 0.000 0.967 513 D HN 0.164 nan 8.370 nan 0.000 0.464 514 L N 0.696 121.928 121.223 0.016 0.000 2.046 514 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 514 L C 2.540 179.475 176.870 0.109 0.000 1.077 514 L CA 1.135 56.019 54.840 0.075 0.000 0.747 514 L CB -0.411 41.715 42.059 0.112 0.000 0.896 514 L HN -0.016 nan 8.230 nan 0.000 0.432 515 A N 0.048 122.918 122.820 0.082 0.000 1.902 515 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 515 A C 2.336 180.050 177.584 0.217 0.000 1.181 515 A CA 1.806 53.921 52.037 0.130 0.000 0.623 515 A CB -0.447 18.599 19.000 0.076 0.000 0.818 515 A HN 0.281 nan 8.150 nan 0.000 0.443 516 R N 0.228 120.785 120.500 0.094 0.000 2.075 516 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 516 R C 2.126 178.430 176.300 0.007 0.000 1.126 516 R CA 1.869 57.994 56.100 0.041 0.000 0.963 516 R CB -0.950 29.337 30.300 -0.022 0.000 0.858 516 R HN 0.366 nan 8.270 nan 0.000 0.435 517 A N -0.723 122.056 122.820 -0.069 0.000 1.933 517 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 517 A C 2.155 179.694 177.584 -0.076 0.000 1.175 517 A CA 2.068 53.961 52.037 -0.240 0.000 0.628 517 A CB -0.990 17.642 19.000 -0.615 0.000 0.814 517 A HN 0.480 nan 8.150 nan 0.000 0.444 518 T N -0.025 114.650 114.554 0.202 0.000 2.737 518 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 518 T C 1.838 176.762 174.700 0.373 0.000 1.038 518 T CA 1.491 63.861 62.100 0.449 0.000 1.144 518 T CB -0.351 68.804 68.868 0.478 0.000 0.866 518 T HN 0.306 nan 8.240 nan 0.000 0.434 519 L N 1.287 122.692 121.223 0.303 0.000 2.046 519 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 519 L C 2.438 179.340 176.870 0.054 0.000 1.077 519 L CA 1.446 56.304 54.840 0.030 0.000 0.747 519 L CB -0.691 41.230 42.059 -0.231 0.000 0.896 519 L HN 0.066 nan 8.230 nan 0.000 0.432 520 V N -0.827 119.108 119.914 0.035 0.000 2.407 520 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 520 V C 2.454 178.594 176.094 0.076 0.000 1.055 520 V CA 2.123 64.436 62.300 0.021 0.000 1.049 520 V CB -0.939 30.861 31.823 -0.037 0.000 0.662 520 V HN 0.539 nan 8.190 nan 0.000 0.455 521 T N 0.294 114.912 114.554 0.108 0.000 2.708 521 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 521 T C 1.811 176.613 174.700 0.171 0.000 1.037 521 T CA 1.794 63.990 62.100 0.161 0.000 1.146 521 T CB -0.236 68.790 68.868 0.264 0.000 0.865 521 T HN 0.349 nan 8.240 nan 0.000 0.435 522 I N 1.632 122.307 120.570 0.175 0.000 2.202 522 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 522 I C 2.974 179.190 176.117 0.164 0.000 1.091 522 I CA 1.581 62.968 61.300 0.145 0.000 1.368 522 I CB -0.754 37.321 38.000 0.125 0.000 1.058 522 I HN 0.408 nan 8.210 nan 0.000 0.410 523 T N -1.475 113.199 114.554 0.201 0.000 2.821 523 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 523 T C 1.745 176.580 174.700 0.225 0.000 1.046 523 T CA 1.219 63.456 62.100 0.227 0.000 1.139 523 T CB -0.450 68.519 68.868 0.169 0.000 0.871 523 T HN 0.171 nan 8.240 nan 0.000 0.454 524 N N 1.965 120.799 118.700 0.223 0.000 2.166 524 N HA -0.044 4.695 4.740 -0.001 0.000 0.186 524 N C 1.895 177.641 175.510 0.393 0.000 1.019 524 N CA 1.260 54.515 53.050 0.340 0.000 0.856 524 N CB -0.736 37.907 38.487 0.259 0.000 0.993 524 N HN 0.514 nan 8.380 nan 0.000 0.426 525 N N 0.747 119.580 118.700 0.222 0.000 2.106 525 N HA 0.054 4.793 4.740 -0.001 0.000 0.188 525 N C 1.706 177.232 175.510 0.028 0.000 1.029 525 N CA 0.702 53.807 53.050 0.092 0.000 0.848 525 N CB -0.127 38.407 38.487 0.079 0.000 1.007 525 N HN 0.168 nan 8.380 nan 0.000 0.423 526 I N -0.084 120.548 120.570 0.104 0.000 2.208 526 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 526 I C 2.283 178.489 176.117 0.149 0.000 1.097 526 I CA 1.365 62.739 61.300 0.125 0.000 1.363 526 I CB -0.718 37.413 38.000 0.218 0.000 1.051 526 I HN 0.291 nan 8.210 nan 0.000 0.413 527 G N -0.522 108.404 108.800 0.209 0.000 2.440 527 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 527 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 527 G C 1.770 176.660 174.900 -0.017 0.000 1.154 527 G CA 1.109 46.363 45.100 0.257 0.000 0.767 527 G HN 0.399 nan 8.290 nan 0.000 0.552 528 S N 0.021 115.410 115.700 -0.518 0.000 2.356 528 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 528 S C 2.391 176.709 174.600 -0.470 0.000 1.032 528 S CA 1.048 58.574 58.200 -1.122 0.000 1.005 528 S CB -0.212 61.981 63.200 -1.678 0.000 0.867 528 S HN 0.167 nan 8.310 nan 0.000 0.449 529 I N 2.200 122.603 120.570 -0.278 0.000 2.179 529 I HA -0.105 4.064 4.170 -0.001 0.000 0.242 529 I C 2.866 178.918 176.117 -0.109 0.000 1.088 529 I CA 1.421 62.624 61.300 -0.162 0.000 1.357 529 I CB -1.989 35.952 38.000 -0.099 0.000 1.051 529 I HN 0.374 nan 8.210 nan 0.000 0.409 530 A N 0.670 123.456 122.820 -0.057 0.000 1.902 530 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 530 A C 2.510 180.073 177.584 -0.035 0.000 1.181 530 A CA 1.404 53.414 52.037 -0.046 0.000 0.623 530 A CB -0.565 18.452 19.000 0.029 0.000 0.818 530 A HN 0.257 nan 8.150 nan 0.000 0.443 531 R N -0.312 120.179 120.500 -0.014 0.000 2.081 531 R HA -0.049 4.290 4.340 -0.001 0.000 0.235 531 R C 2.015 178.295 176.300 -0.034 0.000 1.131 531 R CA 2.021 58.123 56.100 0.003 0.000 0.960 531 R CB -0.517 29.818 30.300 0.058 0.000 0.856 531 R HN 0.618 nan 8.270 nan 0.000 0.436 532 M N -0.717 118.836 119.600 -0.077 0.000 2.229 532 M HA -0.173 4.306 4.480 -0.001 0.000 0.264 532 M C 2.687 178.954 176.300 -0.054 0.000 1.063 532 M CA 1.180 56.438 55.300 -0.070 0.000 1.114 532 M CB -0.378 32.161 32.600 -0.100 0.000 1.387 532 M HN 0.249 nan 8.290 nan 0.000 0.420 533 C N 0.538 119.800 119.300 -0.062 0.000 2.446 533 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 533 C C 2.998 177.961 174.990 -0.045 0.000 1.275 533 C CA 1.252 60.237 59.018 -0.055 0.000 1.727 533 C CB -0.977 26.719 27.740 -0.073 0.000 2.010 533 C HN 0.596 nan 8.230 nan 0.000 0.486 534 A N 0.329 123.120 122.820 -0.048 0.000 1.883 534 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 534 A C 2.198 179.769 177.584 -0.022 0.000 1.186 534 A CA 1.915 53.929 52.037 -0.038 0.000 0.624 534 A CB -0.763 18.216 19.000 -0.036 0.000 0.822 534 A HN 0.668 nan 8.150 nan 0.000 0.444 535 L N -0.382 120.829 121.223 -0.020 0.000 1.989 535 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 535 L C 2.339 179.203 176.870 -0.011 0.000 1.071 535 L CA 1.552 56.383 54.840 -0.014 0.000 0.749 535 L CB -0.685 41.365 42.059 -0.015 0.000 0.890 535 L HN 0.393 nan 8.230 nan 0.000 0.431 536 N N -0.322 118.370 118.700 -0.014 0.000 2.223 536 N HA -0.149 4.590 4.740 -0.001 0.000 0.185 536 N C 1.519 177.031 175.510 0.003 0.000 1.016 536 N CA 1.011 54.056 53.050 -0.008 0.000 0.863 536 N CB -0.112 38.367 38.487 -0.014 0.000 0.983 536 N HN 0.343 nan 8.380 nan 0.000 0.429 537 E N 0.278 120.482 120.200 0.006 0.000 2.479 537 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 537 E C -0.120 176.502 176.600 0.037 0.000 1.049 537 E CA -0.192 56.226 56.400 0.030 0.000 0.870 537 E CB -0.499 29.219 29.700 0.030 0.000 0.944 537 E HN 0.373 nan 8.360 nan 0.000 0.492 538 N N 0.746 119.456 118.700 0.018 0.000 2.735 538 N HA -0.199 4.540 4.740 -0.001 0.000 0.248 538 N C -0.941 174.582 175.510 0.023 0.000 1.083 538 N CA 0.018 53.079 53.050 0.018 0.000 0.703 538 N CB -0.797 37.703 38.487 0.023 0.000 1.005 538 N HN 0.129 nan 8.380 nan 0.000 0.550 539 I N 0.265 120.841 120.570 0.009 0.000 2.418 539 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 539 I C 0.250 176.354 176.117 -0.021 0.000 1.008 539 I CA -0.821 60.479 61.300 0.001 0.000 1.104 539 I CB 1.610 39.602 38.000 -0.013 0.000 1.264 539 I HN 0.007 nan 8.210 nan 0.000 0.438 540 D N 4.582 124.971 120.400 -0.019 0.000 2.367 540 D HA 0.080 4.719 4.640 -0.001 0.000 0.207 540 D C 0.495 176.759 176.300 -0.060 0.000 1.034 540 D CA 0.510 54.490 54.000 -0.033 0.000 0.861 540 D CB 0.442 41.229 40.800 -0.022 0.000 0.943 540 D HN 0.413 nan 8.370 nan 0.000 0.515 541 R N 0.893 121.357 120.500 -0.060 0.000 2.215 541 R HA 0.436 4.775 4.340 -0.001 0.000 0.336 541 R C -0.799 175.428 176.300 -0.122 0.000 0.996 541 R CA -0.316 55.729 56.100 -0.092 0.000 0.847 541 R CB 1.974 32.252 30.300 -0.038 0.000 1.127 541 R HN -0.222 nan 8.270 nan 0.000 0.465 542 V N 4.622 124.451 119.914 -0.142 0.000 2.350 542 V HA 0.286 4.405 4.120 -0.001 0.000 0.285 542 V C -0.076 175.888 176.094 -0.217 0.000 1.014 542 V CA -0.828 61.353 62.300 -0.198 0.000 0.831 542 V CB 1.718 33.449 31.823 -0.154 0.000 1.000 542 V HN 0.423 nan 8.190 nan 0.000 0.433 543 V N 5.457 125.196 119.914 -0.291 0.000 2.427 543 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 543 V C -0.556 175.347 176.094 -0.319 0.000 1.034 543 V CA -0.456 61.708 62.300 -0.226 0.000 0.893 543 V CB 1.550 33.268 31.823 -0.175 0.000 0.982 543 V HN 0.640 nan 8.190 nan 0.000 0.452 544 F N 4.377 124.161 119.950 -0.276 0.000 2.436 544 F HA 0.764 5.290 4.527 -0.002 0.000 0.340 544 F C 0.208 176.049 175.800 0.069 0.000 1.113 544 F CA -0.624 57.314 58.000 -0.104 0.000 1.022 544 F CB 1.917 40.852 39.000 -0.108 0.000 1.128 544 F HN 0.410 nan 8.300 nan 0.000 0.466 545 V N -0.137 119.919 119.914 0.238 0.000 3.182 545 V HA 1.091 5.210 4.120 -0.001 0.000 0.308 545 V C -0.383 175.838 176.094 0.212 0.000 1.240 545 V CA -0.821 61.623 62.300 0.240 0.000 1.063 545 V CB 1.454 33.390 31.823 0.188 0.000 1.076 545 V HN 1.347 nan 8.190 nan 0.000 0.446 546 G N 1.676 110.584 108.800 0.179 0.000 2.402 546 G HA2 0.084 4.043 3.960 -0.001 0.000 0.666 546 G HA3 0.084 4.043 3.960 -0.001 0.000 0.666 546 G C -0.273 174.695 174.900 0.113 0.000 1.402 546 G CA -0.019 45.165 45.100 0.140 0.000 0.920 546 G HN 2.040 nan 8.290 nan 0.000 0.651 547 N N -0.251 118.472 118.700 0.039 0.000 2.513 547 N HA -0.090 4.649 4.740 -0.001 0.000 0.187 547 N C 1.590 177.083 175.510 -0.029 0.000 1.056 547 N CA 1.848 54.870 53.050 -0.047 0.000 0.907 547 N CB -0.107 38.299 38.487 -0.135 0.000 0.954 547 N HN 0.620 nan 8.380 nan 0.000 0.445 548 F N 0.821 120.739 119.950 -0.053 0.000 2.546 548 F HA 0.214 4.739 4.527 -0.003 0.000 0.298 548 F C 0.899 176.807 175.800 0.180 0.000 1.120 548 F CA 0.359 58.414 58.000 0.091 0.000 1.456 548 F CB 0.078 39.172 39.000 0.156 0.000 1.088 548 F HN 0.067 nan 8.300 nan 0.000 0.572 549 L N 0.647 121.889 121.223 0.032 0.000 2.818 549 L HA 0.192 4.531 4.340 -0.001 0.000 0.243 549 L C 2.144 179.006 176.870 -0.013 0.000 1.185 549 L CA -0.139 54.665 54.840 -0.059 0.000 0.988 549 L CB -0.394 41.694 42.059 0.048 0.000 1.292 549 L HN 0.039 nan 8.230 nan 0.000 0.519 550 R N 1.051 121.563 120.500 0.020 0.000 2.096 550 R HA -0.176 4.163 4.340 -0.001 0.000 0.240 550 R C 1.606 177.924 176.300 0.030 0.000 1.139 550 R CA 1.809 57.917 56.100 0.014 0.000 0.952 550 R CB -0.435 29.861 30.300 -0.006 0.000 0.854 550 R HN 0.326 nan 8.270 nan 0.000 0.436 551 I N 0.679 121.288 120.570 0.064 0.000 2.731 551 I HA -0.013 4.156 4.170 -0.001 0.000 0.235 551 I C 0.892 177.010 176.117 0.002 0.000 1.064 551 I CA 0.447 61.773 61.300 0.044 0.000 1.439 551 I CB -0.367 37.683 38.000 0.083 0.000 1.255 551 I HN 0.325 nan 8.210 nan 0.000 0.446 552 N N 0.682 119.365 118.700 -0.028 0.000 2.948 552 N HA 0.299 5.038 4.740 -0.001 0.000 0.323 552 N C 0.163 175.617 175.510 -0.093 0.000 1.374 552 N CA -0.330 52.687 53.050 -0.054 0.000 0.765 552 N CB 0.173 38.623 38.487 -0.062 0.000 1.152 552 N HN 0.028 nan 8.380 nan 0.000 0.528 553 M N -0.192 119.333 119.600 -0.125 0.000 2.347 553 M HA 0.238 4.717 4.480 -0.001 0.000 0.302 553 M C 1.162 177.304 176.300 -0.263 0.000 1.051 553 M CA -0.155 55.031 55.300 -0.190 0.000 0.988 553 M CB 0.832 33.338 32.600 -0.157 0.000 1.475 553 M HN 0.378 nan 8.290 nan 0.000 0.530 554 V N 0.205 119.986 119.914 -0.221 0.000 2.255 554 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 554 V C 2.097 178.022 176.094 -0.282 0.000 1.051 554 V CA 2.744 64.903 62.300 -0.234 0.000 1.018 554 V CB -0.072 31.634 31.823 -0.194 0.000 0.641 554 V HN 0.496 nan 8.190 nan 0.000 0.445 555 S N -0.370 115.128 115.700 -0.337 0.000 2.368 555 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 555 S C 1.864 176.276 174.600 -0.315 0.000 1.030 555 S CA 2.151 60.111 58.200 -0.400 0.000 0.999 555 S CB -0.370 62.414 63.200 -0.694 0.000 0.844 555 S HN 0.579 nan 8.310 nan 0.000 0.459 556 M N 1.022 120.403 119.600 -0.365 0.000 2.108 556 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 556 M C 2.072 178.077 176.300 -0.492 0.000 1.066 556 M CA 1.457 56.462 55.300 -0.491 0.000 1.107 556 M CB -0.410 31.734 32.600 -0.761 0.000 1.356 556 M HN 0.185 nan 8.290 nan 0.000 0.406 557 K N 0.225 120.298 120.400 -0.545 0.000 2.155 557 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 557 K C 1.835 178.311 176.600 -0.206 0.000 1.052 557 K CA 0.893 56.876 56.287 -0.508 0.000 0.948 557 K CB -0.085 32.112 32.500 -0.504 0.000 0.728 557 K HN 0.326 nan 8.250 nan 0.000 0.448 558 L N 0.672 121.796 121.223 -0.164 0.000 2.109 558 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 558 L C 2.173 179.067 176.870 0.039 0.000 1.086 558 L CA 0.946 55.757 54.840 -0.048 0.000 0.760 558 L CB -0.286 41.728 42.059 -0.076 0.000 0.910 558 L HN 0.166 nan 8.230 nan 0.000 0.437 559 L N -0.599 120.618 121.223 -0.011 0.000 2.093 559 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 559 L C 2.860 179.718 176.870 -0.020 0.000 1.085 559 L CA 0.975 55.798 54.840 -0.029 0.000 0.755 559 L CB -0.641 41.328 42.059 -0.149 0.000 0.904 559 L HN 0.211 nan 8.230 nan 0.000 0.435 560 A N -0.532 122.331 122.820 0.072 0.000 1.877 560 A HA -0.301 4.018 4.320 -0.001 0.000 0.216 560 A C 2.205 179.875 177.584 0.143 0.000 1.186 560 A CA 1.690 53.822 52.037 0.159 0.000 0.620 560 A CB -0.953 18.185 19.000 0.231 0.000 0.822 560 A HN 0.455 nan 8.150 nan 0.000 0.443 561 Y N 0.695 121.010 120.300 0.024 0.000 2.181 561 Y HA -0.116 4.434 4.550 -0.001 0.000 0.288 561 Y C 2.659 178.609 175.900 0.083 0.000 1.146 561 Y CA 1.170 59.292 58.100 0.037 0.000 1.164 561 Y CB -0.585 37.863 38.460 -0.020 0.000 0.982 561 Y HN 0.319 nan 8.280 nan 0.000 0.515 562 A N 0.162 123.040 122.820 0.097 0.000 1.883 562 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 562 A C 2.231 179.966 177.584 0.250 0.000 1.186 562 A CA 2.102 54.232 52.037 0.156 0.000 0.624 562 A CB -0.736 18.446 19.000 0.303 0.000 0.822 562 A HN 0.469 nan 8.150 nan 0.000 0.444 563 M N 0.121 119.829 119.600 0.181 0.000 2.108 563 M HA -0.137 4.342 4.480 -0.001 0.000 0.261 563 M C 1.530 177.890 176.300 0.100 0.000 1.066 563 M CA 1.485 56.895 55.300 0.182 0.000 1.107 563 M CB -1.499 31.164 32.600 0.105 0.000 1.356 563 M HN 0.409 nan 8.290 nan 0.000 0.406 564 D N -0.582 119.822 120.400 0.008 0.000 2.117 564 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 564 D C 1.858 178.076 176.300 -0.137 0.000 0.987 564 D CA 1.029 54.993 54.000 -0.060 0.000 0.829 564 D CB -0.432 40.328 40.800 -0.066 0.000 0.961 564 D HN 0.310 nan 8.370 nan 0.000 0.460 565 F N 0.390 120.098 119.950 -0.404 0.000 2.051 565 F HA -0.197 4.330 4.527 0.000 0.000 0.296 565 F C 2.092 177.696 175.800 -0.327 0.000 1.122 565 F CA 1.627 59.320 58.000 -0.511 0.000 1.201 565 F CB -0.626 37.877 39.000 -0.828 0.000 0.978 565 F HN -0.054 nan 8.300 nan 0.000 0.472 566 W N 0.306 121.620 121.300 0.023 0.000 2.392 566 W HA -0.110 4.548 4.660 -0.003 0.000 0.279 566 W C 2.661 179.104 176.519 -0.127 0.000 1.225 566 W CA 1.102 58.424 57.345 -0.038 0.000 1.233 566 W CB -0.682 28.847 29.460 0.115 0.000 1.122 566 W HN 0.197 nan 8.180 nan 0.000 0.561 567 S N -0.016 115.737 115.700 0.089 0.000 2.575 567 S HA 0.136 4.605 4.470 -0.001 0.000 0.215 567 S C 0.669 175.231 174.600 -0.063 0.000 0.966 567 S CA 0.026 58.239 58.200 0.021 0.000 0.911 567 S CB -0.360 62.856 63.200 0.027 0.000 0.780 567 S HN 0.310 nan 8.310 nan 0.000 0.514 568 K N 0.695 121.003 120.400 -0.152 0.000 3.071 568 K HA -0.170 4.149 4.320 -0.001 0.000 0.265 568 K C 0.839 177.373 176.600 -0.110 0.000 1.060 568 K CA 0.303 56.484 56.287 -0.176 0.000 0.767 568 K CB -2.200 30.213 32.500 -0.145 0.000 1.241 568 K HN 0.987 nan 8.250 nan 0.000 0.486 569 G N -0.276 108.468 108.800 -0.094 0.000 2.162 569 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 569 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 569 G C 0.660 175.529 174.900 -0.053 0.000 0.976 569 G CA 0.597 45.661 45.100 -0.061 0.000 0.655 569 G HN 0.361 nan 8.290 nan 0.000 0.533 570 Q N -0.798 118.971 119.800 -0.051 0.000 2.302 570 Q HA 0.340 4.679 4.340 -0.001 0.000 0.202 570 Q C 1.377 177.342 176.000 -0.058 0.000 0.936 570 Q CA 0.787 56.561 55.803 -0.047 0.000 0.886 570 Q CB 0.444 29.160 28.738 -0.037 0.000 0.986 570 Q HN 0.658 nan 8.270 nan 0.000 0.487 571 L N 0.844 122.035 121.223 -0.052 0.000 2.381 571 L HA 0.468 4.808 4.340 -0.001 0.000 0.268 571 L C -0.137 176.688 176.870 -0.074 0.000 0.997 571 L CA -0.801 53.999 54.840 -0.066 0.000 0.818 571 L CB 1.844 43.888 42.059 -0.025 0.000 1.310 571 L HN -0.290 nan 8.230 nan 0.000 0.416 572 K N 1.450 121.767 120.400 -0.138 0.000 2.267 572 K HA 0.684 5.003 4.320 -0.001 0.000 0.246 572 K C -0.679 175.870 176.600 -0.086 0.000 0.954 572 K CA -0.683 55.527 56.287 -0.129 0.000 0.824 572 K CB 2.398 34.704 32.500 -0.324 0.000 1.167 572 K HN 0.660 nan 8.250 nan 0.000 0.431 573 A N 3.413 126.212 122.820 -0.035 0.000 2.362 573 A HA 0.426 4.745 4.320 -0.001 0.000 0.276 573 A C -0.136 177.248 177.584 -0.334 0.000 1.153 573 A CA -0.381 51.548 52.037 -0.179 0.000 0.813 573 A CB -0.133 18.587 19.000 -0.467 0.000 1.081 573 A HN 0.582 nan 8.150 nan 0.000 0.507 574 L N 2.424 123.426 121.223 -0.367 0.000 2.309 574 L HA 0.638 4.978 4.340 -0.001 0.000 0.282 574 L C -0.822 175.654 176.870 -0.657 0.000 1.036 574 L CA -0.259 54.355 54.840 -0.377 0.000 0.806 574 L CB 1.179 43.097 42.059 -0.236 0.000 1.220 574 L HN 0.693 nan 8.230 nan 0.000 0.429 575 F N 2.079 121.875 119.950 -0.256 0.000 2.611 575 F HA 0.647 5.173 4.527 -0.002 0.000 0.324 575 F C -0.294 175.248 175.800 -0.431 0.000 1.061 575 F CA -0.801 56.980 58.000 -0.365 0.000 0.954 575 F CB 1.704 40.352 39.000 -0.586 0.000 1.301 575 F HN 0.118 nan 8.300 nan 0.000 0.482 576 L N 1.360 122.642 121.223 0.097 0.000 2.346 576 L HA 0.425 4.764 4.340 -0.001 0.000 0.276 576 L C 0.922 178.013 176.870 0.369 0.000 1.006 576 L CA -0.832 54.163 54.840 0.258 0.000 0.817 576 L CB 1.835 44.147 42.059 0.422 0.000 1.272 576 L HN 0.623 nan 8.230 nan 0.000 0.421 577 E N 0.675 121.102 120.200 0.379 0.000 2.130 577 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 577 E C 0.748 177.225 176.600 -0.206 0.000 0.998 577 E CA 1.761 58.238 56.400 0.128 0.000 0.806 577 E CB 0.006 29.629 29.700 -0.129 0.000 0.738 577 E HN 0.570 nan 8.360 nan 0.000 0.459 578 H N 0.213 119.133 119.070 -0.250 0.000 2.537 578 H HA 0.134 4.689 4.556 -0.001 0.000 0.295 578 H C 0.205 175.041 175.328 -0.821 0.000 1.054 578 H CA -0.274 55.438 56.048 -0.560 0.000 1.156 578 H CB -0.017 29.337 29.762 -0.679 0.000 1.468 578 H HN -0.037 nan 8.280 nan 0.000 0.551 579 E N 0.772 120.771 120.200 -0.336 0.000 2.502 579 E HA 0.041 4.391 4.350 -0.001 0.000 0.261 579 E C 1.147 177.578 176.600 -0.281 0.000 0.974 579 E CA 1.191 57.449 56.400 -0.236 0.000 0.936 579 E CB 0.411 30.196 29.700 0.143 0.000 0.926 579 E HN 0.743 nan 8.360 nan 0.000 0.459 580 G N 4.278 112.907 108.800 -0.284 0.000 2.284 580 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.216 580 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.216 580 G C 0.647 175.265 174.900 -0.469 0.000 1.009 580 G CA 0.270 45.168 45.100 -0.336 0.000 0.625 580 G HN 0.555 nan 8.290 nan 0.000 0.501 581 Y N 0.014 120.134 120.300 -0.300 0.000 2.445 581 Y HA 0.452 5.002 4.550 -0.001 0.000 0.247 581 Y C 2.205 178.099 175.900 -0.011 0.000 1.129 581 Y CA -0.259 57.784 58.100 -0.095 0.000 1.251 581 Y CB 0.045 38.559 38.460 0.090 0.000 1.176 581 Y HN 0.185 nan 8.280 nan 0.000 0.522 582 F N 0.130 120.210 119.950 0.217 0.000 2.154 582 F HA -0.161 4.365 4.527 -0.002 0.000 0.301 582 F C 2.398 178.257 175.800 0.098 0.000 1.087 582 F CA 1.401 59.492 58.000 0.152 0.000 1.274 582 F CB -1.187 37.865 39.000 0.087 0.000 1.009 582 F HN 0.079 nan 8.300 nan 0.000 0.485 583 G N -0.579 108.352 108.800 0.219 0.000 2.418 583 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 583 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 583 G C 1.921 176.873 174.900 0.086 0.000 1.158 583 G CA 0.878 46.043 45.100 0.108 0.000 0.771 583 G HN 0.476 nan 8.290 nan 0.000 0.545 584 A N 0.107 122.993 122.820 0.111 0.000 1.898 584 A HA 0.102 4.421 4.320 -0.001 0.000 0.216 584 A C 2.594 180.248 177.584 0.116 0.000 1.181 584 A CA 1.759 53.860 52.037 0.107 0.000 0.620 584 A CB -0.576 18.526 19.000 0.170 0.000 0.819 584 A HN 0.248 nan 8.150 nan 0.000 0.442 585 V N -0.041 119.983 119.914 0.183 0.000 2.343 585 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 585 V C 2.823 178.959 176.094 0.069 0.000 1.051 585 V CA 1.895 64.287 62.300 0.154 0.000 1.036 585 V CB -1.449 30.553 31.823 0.298 0.000 0.654 585 V HN 0.607 nan 8.190 nan 0.000 0.451 586 G N -0.313 108.542 108.800 0.092 0.000 2.440 586 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 586 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 586 G C 1.771 176.666 174.900 -0.008 0.000 1.154 586 G CA 1.126 46.248 45.100 0.036 0.000 0.767 586 G HN 0.609 nan 8.290 nan 0.000 0.552 587 A N 0.544 123.356 122.820 -0.013 0.000 1.877 587 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 587 A C 2.367 179.912 177.584 -0.065 0.000 1.186 587 A CA 1.764 53.764 52.037 -0.062 0.000 0.620 587 A CB -0.510 18.450 19.000 -0.067 0.000 0.822 587 A HN 0.516 nan 8.150 nan 0.000 0.443 588 L N 0.010 121.213 121.223 -0.033 0.000 2.012 588 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 588 L C 2.221 179.137 176.870 0.077 0.000 1.073 588 L CA 1.850 56.684 54.840 -0.009 0.000 0.748 588 L CB -0.575 41.493 42.059 0.016 0.000 0.891 588 L HN 0.405 nan 8.230 nan 0.000 0.431 589 L N -0.476 120.752 121.223 0.008 0.000 2.187 589 L HA -0.205 4.134 4.340 -0.001 0.000 0.213 589 L C 2.507 179.469 176.870 0.153 0.000 1.100 589 L CA 1.276 56.127 54.840 0.017 0.000 0.765 589 L CB -0.642 41.314 42.059 -0.172 0.000 0.904 589 L HN 0.386 nan 8.230 nan 0.000 0.437 590 E N 0.783 121.020 120.200 0.061 0.000 2.204 590 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 590 E C 2.177 178.819 176.600 0.070 0.000 0.989 590 E CA 0.951 57.379 56.400 0.046 0.000 0.824 590 E CB -0.192 29.482 29.700 -0.044 0.000 0.756 590 E HN 0.399 nan 8.360 nan 0.000 0.477 591 L N -0.438 120.794 121.223 0.015 0.000 2.081 591 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 591 L C 1.205 178.001 176.870 -0.123 0.000 1.080 591 L CA 0.946 55.715 54.840 -0.120 0.000 0.754 591 L CB -0.406 41.464 42.059 -0.315 0.000 0.893 591 L HN 0.176 nan 8.230 nan 0.000 0.433 592 F N 0.176 120.157 119.950 0.051 0.000 2.703 592 F HA 0.123 4.649 4.527 -0.002 0.000 0.299 592 F C 0.849 176.678 175.800 0.048 0.000 1.229 592 F CA 0.331 58.368 58.000 0.063 0.000 1.430 592 F CB -0.637 38.355 39.000 -0.015 0.000 1.053 592 F HN -0.018 nan 8.300 nan 0.000 0.513 593 K N 0.000 120.500 120.400 0.167 0.000 2.780 593 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 593 K CA 0.000 56.362 56.287 0.126 0.000 0.838 593 K CB 0.000 32.567 32.500 0.112 0.000 1.064 593 K HN 0.000 nan 8.250 nan 0.000 0.543