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 2gxa_1_H DATA FIRST_RESID 304 DATA SEQUENCE GSLQTEKFDF GTMVQWAYDH KYAEESKIAY EYALAAGSDS NARAFLATNS DATA SEQUENCE QAKHVKDCAT MVRHYLRAET QALSMPAYIK ARCKLATGEG SWKSILTFFN DATA SEQUENCE YQNIELITFI NALKLWLKGI PKKNCLAFIG PPNTGKSMLC NSLIHFLGGS DATA SEQUENCE VLSFANHKSH FWLASLADTR AALVDDATHA CWRYFDTYLR NALDGYPVSI DATA SEQUENCE DRKHKAAVQI KAPPLLVTSN IDVQAEDRYL YLHSRVQTFR FEQPCTDESG DATA SEQUENCE EQPFNITDAD WKSFFVRLWG RLDL 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 304 G HA2 0.000 nan 3.960 nan 0.000 0.244 304 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 304 G C 0.000 174.903 174.900 0.005 0.000 0.946 304 G CA 0.000 45.103 45.100 0.005 0.000 0.502 305 S N 0.404 116.106 115.700 0.004 0.000 2.617 305 S HA 0.525 4.995 4.470 -0.000 0.000 0.255 305 S C 0.511 175.113 174.600 0.004 0.000 1.318 305 S CA 0.518 58.720 58.200 0.004 0.000 0.978 305 S CB 0.264 63.465 63.200 0.002 0.000 0.961 305 S HN 1.561 nan 8.310 nan 0.000 0.582 306 L N 1.693 122.918 121.223 0.003 0.000 2.895 306 L HA -0.125 4.214 4.340 -0.000 0.000 0.661 306 L C 0.424 177.298 176.870 0.006 0.000 1.020 306 L CA 0.548 55.390 54.840 0.004 0.000 1.342 306 L CB -1.254 40.807 42.059 0.003 0.000 1.851 306 L HN 1.031 nan 8.230 nan 0.000 0.881 307 Q N 3.240 123.044 119.800 0.007 0.000 2.252 307 Q HA 0.152 4.491 4.340 -0.000 0.000 0.195 307 Q C 1.070 177.078 176.000 0.014 0.000 0.974 307 Q CA 2.439 58.249 55.803 0.012 0.000 0.846 307 Q CB 0.223 28.969 28.738 0.013 0.000 0.943 307 Q HN 1.054 nan 8.270 nan 0.000 0.516 308 T N -0.750 113.811 114.554 0.011 0.000 0.541 308 T HA -0.315 4.034 4.350 -0.000 0.000 0.774 308 T C 0.279 174.995 174.700 0.026 0.000 0.992 308 T CA 1.150 63.258 62.100 0.013 0.000 4.077 308 T CB -0.993 67.880 68.868 0.008 0.000 2.303 308 T HN 0.658 nan 8.240 nan 0.000 0.398 309 E N -1.178 119.042 120.200 0.032 0.000 3.540 309 E HA -0.262 4.087 4.350 -0.000 0.000 0.294 309 E C 0.361 177.010 176.600 0.081 0.000 0.793 309 E CA 2.138 58.568 56.400 0.050 0.000 0.971 309 E CB -0.954 28.767 29.700 0.035 0.000 1.493 309 E HN 0.955 nan 8.360 nan 0.000 0.464 310 K N 0.773 121.217 120.400 0.074 0.000 2.267 310 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 310 K C -0.291 176.381 176.600 0.118 0.000 1.078 310 K CA -0.459 55.887 56.287 0.098 0.000 0.903 310 K CB 0.082 32.618 32.500 0.061 0.000 1.111 310 K HN -0.107 nan 8.250 nan 0.000 0.475 311 F N 4.323 124.305 119.950 0.054 0.000 2.571 311 F HA -0.023 4.503 4.527 -0.000 0.000 0.390 311 F C -0.024 175.814 175.800 0.063 0.000 1.043 311 F CA 0.165 58.208 58.000 0.072 0.000 1.164 311 F CB 0.327 39.381 39.000 0.090 0.000 1.049 311 F HN 0.557 nan 8.300 nan 0.000 0.552 312 D N 6.222 126.144 120.400 -0.798 0.000 2.373 312 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 312 D C 0.687 176.426 176.300 -0.936 0.000 1.091 312 D CA -0.412 53.227 54.000 -0.602 0.000 0.840 312 D CB 0.368 40.998 40.800 -0.284 0.000 1.060 312 D HN 0.451 nan 8.370 nan 0.000 0.502 313 F N 3.870 123.341 119.950 -0.798 0.000 2.069 313 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 313 F C 2.158 177.834 175.800 -0.207 0.000 1.113 313 F CA 2.280 60.039 58.000 -0.402 0.000 1.214 313 F CB -0.560 38.434 39.000 -0.010 0.000 0.978 313 F HN 0.501 nan 8.300 nan 0.000 0.474 314 G N -0.842 107.891 108.800 -0.112 0.000 2.545 314 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 314 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 314 G C 1.657 176.442 174.900 -0.191 0.000 1.126 314 G CA 1.672 46.692 45.100 -0.133 0.000 0.754 314 G HN 0.435 nan 8.290 nan 0.000 0.583 315 T N 0.490 114.925 114.554 -0.199 0.000 2.701 315 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 315 T C 2.270 176.920 174.700 -0.084 0.000 1.040 315 T CA 1.425 63.457 62.100 -0.113 0.000 1.147 315 T CB -0.227 68.580 68.868 -0.102 0.000 0.865 315 T HN 0.301 nan 8.240 nan 0.000 0.426 316 M N 0.921 120.386 119.600 -0.225 0.000 2.082 316 M HA -0.169 4.311 4.480 -0.000 0.000 0.258 316 M C 2.146 178.341 176.300 -0.176 0.000 1.069 316 M CA 1.661 56.768 55.300 -0.321 0.000 1.102 316 M CB -0.411 31.876 32.600 -0.520 0.000 1.336 316 M HN 0.088 nan 8.290 nan 0.000 0.404 317 V N 0.466 120.171 119.914 -0.350 0.000 2.233 317 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 317 V C 2.507 178.617 176.094 0.027 0.000 1.050 317 V CA 1.977 64.153 62.300 -0.207 0.000 1.010 317 V CB -1.053 30.606 31.823 -0.272 0.000 0.637 317 V HN 0.552 nan 8.190 nan 0.000 0.444 318 Q N -1.184 118.628 119.800 0.021 0.000 2.062 318 Q HA -0.301 4.038 4.340 -0.000 0.000 0.209 318 Q C 1.942 178.018 176.000 0.127 0.000 0.996 318 Q CA 2.760 58.603 55.803 0.067 0.000 0.859 318 Q CB -0.618 28.131 28.738 0.019 0.000 0.920 318 Q HN 0.833 nan 8.270 nan 0.000 0.415 319 W N 0.743 122.025 121.300 -0.031 0.000 2.311 319 W HA -0.301 4.359 4.660 -0.000 0.000 0.326 319 W C 2.327 178.850 176.519 0.006 0.000 1.239 319 W CA 2.984 60.333 57.345 0.007 0.000 1.258 319 W CB -0.866 28.681 29.460 0.145 0.000 1.165 319 W HN 0.174 nan 8.180 nan 0.000 0.466 320 A N -0.411 122.422 122.820 0.022 0.000 1.873 320 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 320 A C 1.999 179.442 177.584 -0.235 0.000 1.193 320 A CA 2.061 53.954 52.037 -0.239 0.000 0.629 320 A CB -1.896 17.142 19.000 0.064 0.000 0.826 320 A HN 0.682 nan 8.150 nan 0.000 0.447 321 Y N 1.190 121.398 120.300 -0.153 0.000 2.165 321 Y HA -0.263 4.286 4.550 -0.000 0.000 0.286 321 Y C 1.949 177.711 175.900 -0.231 0.000 1.155 321 Y CA 2.193 60.229 58.100 -0.107 0.000 1.164 321 Y CB -0.237 38.237 38.460 0.024 0.000 0.978 321 Y HN 0.384 nan 8.280 nan 0.000 0.513 322 D N -1.001 119.285 120.400 -0.190 0.000 2.144 322 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 322 D C 1.614 177.517 176.300 -0.661 0.000 0.984 322 D CA 1.567 55.331 54.000 -0.394 0.000 0.834 322 D CB -0.376 40.170 40.800 -0.424 0.000 0.955 322 D HN 0.581 nan 8.370 nan 0.000 0.465 323 H N 0.382 119.011 119.070 -0.735 0.000 2.539 323 H HA 0.147 4.702 4.556 -0.000 0.000 0.267 323 H C 0.405 175.261 175.328 -0.786 0.000 0.982 323 H CA 0.217 55.667 56.048 -0.997 0.000 1.146 323 H CB 0.420 28.950 29.762 -2.053 0.000 1.382 323 H HN 0.128 nan 8.280 nan 0.000 0.577 324 K N 0.360 120.465 120.400 -0.491 0.000 3.096 324 K HA -0.203 4.116 4.320 -0.000 0.000 0.266 324 K C -0.997 175.568 176.600 -0.058 0.000 1.043 324 K CA 0.353 56.459 56.287 -0.301 0.000 0.758 324 K CB -1.868 30.487 32.500 -0.241 0.000 1.260 324 K HN 0.508 nan 8.250 nan 0.000 0.481 325 Y N -0.287 119.893 120.300 -0.200 0.000 2.518 325 Y HA 0.274 4.824 4.550 -0.000 0.000 0.344 325 Y C 1.259 177.099 175.900 -0.101 0.000 0.982 325 Y CA -0.578 57.425 58.100 -0.161 0.000 1.234 325 Y CB 1.111 39.416 38.460 -0.258 0.000 1.114 325 Y HN 0.291 nan 8.280 nan 0.000 0.515 326 A N 2.820 125.687 122.820 0.078 0.000 2.343 326 A HA 0.076 4.395 4.320 -0.000 0.000 0.223 326 A C 0.292 177.887 177.584 0.018 0.000 1.214 326 A CA -0.262 51.794 52.037 0.031 0.000 0.900 326 A CB 0.073 19.074 19.000 0.002 0.000 0.942 326 A HN 0.769 nan 8.150 nan 0.000 0.507 327 E N 0.226 120.433 120.200 0.011 0.000 2.113 327 E HA 0.404 4.754 4.350 -0.000 0.000 0.273 327 E C -0.338 176.271 176.600 0.015 0.000 0.924 327 E CA -0.597 55.804 56.400 0.001 0.000 0.764 327 E CB 1.052 30.741 29.700 -0.017 0.000 1.104 327 E HN 0.297 nan 8.360 nan 0.000 0.406 328 E N 1.806 122.025 120.200 0.030 0.000 2.196 328 E HA -0.388 3.962 4.350 -0.000 0.000 0.222 328 E C 1.730 178.367 176.600 0.061 0.000 1.072 328 E CA 2.366 58.800 56.400 0.056 0.000 0.902 328 E CB -0.192 29.537 29.700 0.049 0.000 0.780 328 E HN 0.653 nan 8.360 nan 0.000 0.467 329 S N 0.287 116.006 115.700 0.031 0.000 2.378 329 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 329 S C 1.936 176.560 174.600 0.041 0.000 1.052 329 S CA 2.176 60.391 58.200 0.024 0.000 1.084 329 S CB -0.149 63.041 63.200 -0.018 0.000 0.950 329 S HN 0.225 nan 8.310 nan 0.000 0.440 330 K N 0.205 120.601 120.400 -0.006 0.000 1.991 330 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 330 K C 2.195 178.821 176.600 0.044 0.000 1.045 330 K CA 1.470 57.732 56.287 -0.043 0.000 0.937 330 K CB -0.411 31.951 32.500 -0.229 0.000 0.720 330 K HN 0.459 nan 8.250 nan 0.000 0.438 331 I N 1.226 121.836 120.570 0.067 0.000 2.103 331 I HA -0.416 3.754 4.170 -0.000 0.000 0.241 331 I C 2.452 178.733 176.117 0.272 0.000 1.036 331 I CA 1.680 63.127 61.300 0.245 0.000 1.300 331 I CB -0.553 37.556 38.000 0.182 0.000 1.010 331 I HN 0.366 nan 8.210 nan 0.000 0.406 332 A N 0.057 122.990 122.820 0.188 0.000 1.841 332 A HA -0.325 3.995 4.320 -0.000 0.000 0.216 332 A C 2.260 180.004 177.584 0.267 0.000 1.199 332 A CA 2.155 54.320 52.037 0.215 0.000 0.621 332 A CB -1.417 17.730 19.000 0.244 0.000 0.835 332 A HN 0.542 nan 8.150 nan 0.000 0.445 333 Y N 0.562 120.936 120.300 0.123 0.000 2.040 333 Y HA -0.300 4.250 4.550 -0.000 0.000 0.275 333 Y C 2.424 178.398 175.900 0.123 0.000 1.171 333 Y CA 2.749 60.908 58.100 0.099 0.000 1.123 333 Y CB -0.526 37.960 38.460 0.043 0.000 0.963 333 Y HN 0.415 nan 8.280 nan 0.000 0.493 334 E N -0.669 119.650 120.200 0.199 0.000 2.085 334 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 334 E C 2.063 178.804 176.600 0.235 0.000 0.994 334 E CA 1.763 58.282 56.400 0.197 0.000 0.801 334 E CB -0.840 29.070 29.700 0.349 0.000 0.743 334 E HN 0.640 nan 8.360 nan 0.000 0.453 335 Y N 0.297 120.599 120.300 0.003 0.000 2.089 335 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 335 Y C 2.203 177.920 175.900 -0.305 0.000 1.139 335 Y CA 1.625 59.373 58.100 -0.587 0.000 1.123 335 Y CB -1.024 36.977 38.460 -0.765 0.000 0.980 335 Y HN 0.102 nan 8.280 nan 0.000 0.493 336 A N -0.149 122.653 122.820 -0.030 0.000 2.042 336 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 336 A C 2.345 179.837 177.584 -0.154 0.000 1.167 336 A CA 2.003 54.027 52.037 -0.021 0.000 0.649 336 A CB -1.154 17.905 19.000 0.098 0.000 0.809 336 A HN 0.571 nan 8.150 nan 0.000 0.457 337 L N -1.419 119.666 121.223 -0.229 0.000 2.095 337 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 337 L C 2.950 179.710 176.870 -0.184 0.000 1.080 337 L CA 0.860 55.563 54.840 -0.229 0.000 0.759 337 L CB -0.449 41.431 42.059 -0.298 0.000 0.914 337 L HN 0.409 nan 8.230 nan 0.000 0.439 338 A N 0.007 122.692 122.820 -0.226 0.000 2.178 338 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 338 A C 2.429 179.824 177.584 -0.314 0.000 1.157 338 A CA 1.237 53.122 52.037 -0.253 0.000 0.689 338 A CB -0.510 18.270 19.000 -0.366 0.000 0.787 338 A HN 0.406 nan 8.150 nan 0.000 0.465 339 A N -0.214 122.417 122.820 -0.314 0.000 1.978 339 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 339 A C 2.347 179.843 177.584 -0.147 0.000 1.170 339 A CA 1.804 53.697 52.037 -0.240 0.000 0.636 339 A CB -1.254 17.654 19.000 -0.153 0.000 0.810 339 A HN 0.723 nan 8.150 nan 0.000 0.448 340 G N -0.212 108.517 108.800 -0.119 0.000 2.469 340 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 340 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 340 G C 1.126 175.984 174.900 -0.070 0.000 1.150 340 G CA 1.475 46.528 45.100 -0.077 0.000 0.763 340 G HN 1.163 nan 8.290 nan 0.000 0.561 341 S N -0.694 114.957 115.700 -0.083 0.000 2.272 341 S HA 0.473 4.943 4.470 -0.000 0.000 0.207 341 S C -0.971 173.579 174.600 -0.083 0.000 1.336 341 S CA -0.609 57.553 58.200 -0.063 0.000 1.259 341 S CB 0.866 64.045 63.200 -0.035 0.000 1.130 341 S HN 0.157 nan 8.310 nan 0.000 0.444 342 D N 1.411 121.744 120.400 -0.112 0.000 2.301 342 D HA 0.068 4.708 4.640 -0.000 0.000 0.203 342 D C 0.949 177.177 176.300 -0.119 0.000 1.300 342 D CA 0.135 54.056 54.000 -0.132 0.000 0.899 342 D CB 1.482 42.142 40.800 -0.233 0.000 1.597 342 D HN 0.280 nan 8.370 nan 0.000 0.538 343 S N 3.353 119.015 115.700 -0.063 0.000 2.387 343 S HA -0.259 4.210 4.470 -0.000 0.000 0.230 343 S C 1.531 176.127 174.600 -0.007 0.000 1.035 343 S CA 1.590 59.771 58.200 -0.030 0.000 1.014 343 S CB -0.069 63.123 63.200 -0.014 0.000 0.836 343 S HN 0.494 nan 8.310 nan 0.000 0.466 344 N N 2.398 121.088 118.700 -0.017 0.000 2.092 344 N HA 0.088 4.828 4.740 -0.000 0.000 0.189 344 N C 1.958 177.548 175.510 0.134 0.000 1.040 344 N CA 1.733 54.820 53.050 0.061 0.000 0.845 344 N CB -0.947 37.560 38.487 0.034 0.000 1.017 344 N HN 0.470 nan 8.380 nan 0.000 0.426 345 A N 0.635 123.334 122.820 -0.202 0.000 1.958 345 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 345 A C 2.266 179.811 177.584 -0.065 0.000 1.178 345 A CA 1.657 53.370 52.037 -0.540 0.000 0.642 345 A CB -0.714 17.581 19.000 -1.175 0.000 0.816 345 A HN 0.401 nan 8.150 nan 0.000 0.453 346 R N -0.799 119.668 120.500 -0.055 0.000 2.092 346 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 346 R C 2.399 178.748 176.300 0.082 0.000 1.119 346 R CA 1.164 57.264 56.100 0.001 0.000 0.970 346 R CB -0.368 29.919 30.300 -0.021 0.000 0.864 346 R HN 0.487 nan 8.270 nan 0.000 0.440 347 A N 0.749 123.663 122.820 0.157 0.000 1.883 347 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 347 A C 1.923 179.661 177.584 0.256 0.000 1.186 347 A CA 1.510 53.685 52.037 0.231 0.000 0.624 347 A CB -0.867 18.326 19.000 0.321 0.000 0.822 347 A HN 0.517 nan 8.150 nan 0.000 0.444 348 F N 1.020 121.111 119.950 0.235 0.000 2.043 348 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 348 F C 1.844 177.582 175.800 -0.103 0.000 1.118 348 F CA 2.144 60.082 58.000 -0.103 0.000 1.202 348 F CB -0.586 38.531 39.000 0.194 0.000 0.965 348 F HN 0.146 nan 8.300 nan 0.000 0.482 349 L N 0.108 121.196 121.223 -0.226 0.000 2.349 349 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 349 L C 2.454 179.165 176.870 -0.264 0.000 1.130 349 L CA 0.932 55.568 54.840 -0.341 0.000 0.791 349 L CB -1.241 40.775 42.059 -0.072 0.000 0.918 349 L HN 0.378 nan 8.230 nan 0.000 0.444 350 A N -1.097 121.620 122.820 -0.171 0.000 2.218 350 A HA 0.075 4.395 4.320 -0.000 0.000 0.209 350 A C 1.088 178.594 177.584 -0.130 0.000 1.168 350 A CA 0.109 52.081 52.037 -0.108 0.000 0.804 350 A CB -0.309 18.671 19.000 -0.033 0.000 0.834 350 A HN 0.262 nan 8.150 nan 0.000 0.482 351 T N 1.544 115.962 114.554 -0.227 0.000 2.901 351 T HA 0.068 4.418 4.350 -0.000 0.000 0.301 351 T C 0.902 175.492 174.700 -0.182 0.000 1.012 351 T CA -0.309 61.678 62.100 -0.188 0.000 1.135 351 T CB 0.561 69.270 68.868 -0.264 0.000 0.936 351 T HN 0.333 nan 8.240 nan 0.000 0.539 352 N N 1.589 120.224 118.700 -0.107 0.000 2.512 352 N HA -0.057 4.682 4.740 -0.000 0.000 0.183 352 N C 0.891 176.321 175.510 -0.132 0.000 1.073 352 N CA 0.421 53.408 53.050 -0.105 0.000 0.911 352 N CB 0.172 38.619 38.487 -0.066 0.000 0.964 352 N HN 0.658 nan 8.380 nan 0.000 0.447 353 S N -0.486 115.114 115.700 -0.167 0.000 2.422 353 S HA 0.274 4.744 4.470 -0.000 0.000 0.226 353 S C 0.924 175.334 174.600 -0.317 0.000 1.242 353 S CA -0.688 57.367 58.200 -0.241 0.000 1.231 353 S CB 0.638 63.668 63.200 -0.284 0.000 1.067 353 S HN 0.038 nan 8.310 nan 0.000 0.462 354 Q N 1.710 121.362 119.800 -0.247 0.000 2.045 354 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 354 Q C 2.465 178.497 176.000 0.053 0.000 0.991 354 Q CA 1.927 57.610 55.803 -0.200 0.000 0.851 354 Q CB -0.683 27.811 28.738 -0.407 0.000 0.911 354 Q HN 0.820 nan 8.270 nan 0.000 0.418 355 A N 1.896 124.702 122.820 -0.023 0.000 1.873 355 A HA -0.384 3.936 4.320 -0.000 0.000 0.219 355 A C 2.086 179.668 177.584 -0.004 0.000 1.269 355 A CA 2.413 54.455 52.037 0.007 0.000 0.671 355 A CB -0.857 18.119 19.000 -0.039 0.000 0.842 355 A HN 0.290 nan 8.150 nan 0.000 0.460 356 K N -1.104 119.221 120.400 -0.125 0.000 2.089 356 K HA -0.243 4.076 4.320 -0.000 0.000 0.210 356 K C 1.894 178.453 176.600 -0.068 0.000 1.048 356 K CA 2.313 58.504 56.287 -0.160 0.000 0.926 356 K CB -0.445 31.875 32.500 -0.300 0.000 0.714 356 K HN 0.728 nan 8.250 nan 0.000 0.448 357 H N -0.497 118.655 119.070 0.136 0.000 2.299 357 H HA -0.038 4.518 4.556 -0.000 0.000 0.302 357 H C 2.213 177.751 175.328 0.351 0.000 1.078 357 H CA 1.653 57.884 56.048 0.305 0.000 1.323 357 H CB -0.660 29.348 29.762 0.410 0.000 1.381 357 H HN 0.035 nan 8.280 nan 0.000 0.498 358 V N 1.536 121.693 119.914 0.405 0.000 2.231 358 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 358 V C 2.625 178.840 176.094 0.203 0.000 1.054 358 V CA 2.337 64.791 62.300 0.257 0.000 1.015 358 V CB -0.616 31.346 31.823 0.231 0.000 0.638 358 V HN 0.333 nan 8.190 nan 0.000 0.444 359 K N 0.055 120.543 120.400 0.147 0.000 2.015 359 K HA -0.306 4.014 4.320 -0.000 0.000 0.220 359 K C 1.917 178.592 176.600 0.125 0.000 1.055 359 K CA 2.513 58.854 56.287 0.091 0.000 0.951 359 K CB -0.456 32.064 32.500 0.034 0.000 0.725 359 K HN 0.502 nan 8.250 nan 0.000 0.449 360 D N 0.345 120.846 120.400 0.168 0.000 2.178 360 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 360 D C 2.054 178.634 176.300 0.467 0.000 0.980 360 D CA 1.126 55.263 54.000 0.228 0.000 0.842 360 D CB -0.649 40.188 40.800 0.062 0.000 0.948 360 D HN 0.373 nan 8.370 nan 0.000 0.472 361 C N 1.290 120.917 119.300 0.544 0.000 2.418 361 C HA -0.111 4.349 4.460 -0.000 0.000 0.280 361 C C 2.952 178.032 174.990 0.150 0.000 1.223 361 C CA 1.757 60.958 59.018 0.306 0.000 1.736 361 C CB -1.067 26.747 27.740 0.123 0.000 2.056 361 C HN 0.363 nan 8.230 nan 0.000 0.459 362 A N 0.075 122.967 122.820 0.120 0.000 1.869 362 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 362 A C 2.262 179.860 177.584 0.024 0.000 1.203 362 A CA 3.223 55.297 52.037 0.061 0.000 0.638 362 A CB -1.698 17.330 19.000 0.048 0.000 0.831 362 A HN 0.708 nan 8.150 nan 0.000 0.450 363 T N -0.497 114.075 114.554 0.030 0.000 2.594 363 T HA -0.329 4.021 4.350 -0.000 0.000 0.266 363 T C 1.887 176.568 174.700 -0.032 0.000 1.070 363 T CA 2.338 64.413 62.100 -0.042 0.000 1.166 363 T CB -0.383 68.507 68.868 0.038 0.000 0.862 363 T HN 0.357 nan 8.240 nan 0.000 0.436 364 M N 0.641 120.314 119.600 0.122 0.000 2.108 364 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 364 M C 2.221 178.393 176.300 -0.214 0.000 1.066 364 M CA 1.174 56.501 55.300 0.045 0.000 1.107 364 M CB -0.784 31.861 32.600 0.074 0.000 1.356 364 M HN 0.126 nan 8.290 nan 0.000 0.406 365 V N 0.877 120.750 119.914 -0.069 0.000 2.307 365 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 365 V C 2.367 178.492 176.094 0.053 0.000 1.045 365 V CA 2.300 64.619 62.300 0.033 0.000 1.024 365 V CB -0.983 30.882 31.823 0.069 0.000 0.651 365 V HN 0.537 nan 8.190 nan 0.000 0.449 366 R N -0.755 119.733 120.500 -0.019 0.000 2.096 366 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 366 R C 2.185 178.481 176.300 -0.007 0.000 1.127 366 R CA 1.779 57.860 56.100 -0.031 0.000 0.968 366 R CB -0.957 29.287 30.300 -0.094 0.000 0.861 366 R HN 0.503 nan 8.270 nan 0.000 0.440 367 H N 0.841 119.877 119.070 -0.057 0.000 2.251 367 H HA -0.175 4.380 4.556 -0.000 0.000 0.294 367 H C 2.101 177.479 175.328 0.084 0.000 1.078 367 H CA 2.238 58.256 56.048 -0.049 0.000 1.246 367 H CB -0.763 28.887 29.762 -0.187 0.000 1.358 367 H HN 0.341 nan 8.280 nan 0.000 0.488 368 Y N 0.741 121.184 120.300 0.238 0.000 2.049 368 Y HA -0.253 4.297 4.550 -0.000 0.000 0.277 368 Y C 3.135 179.157 175.900 0.204 0.000 1.143 368 Y CA 0.394 58.614 58.100 0.200 0.000 1.115 368 Y CB -0.531 38.073 38.460 0.240 0.000 0.975 368 Y HN 0.032 nan 8.280 nan 0.000 0.487 369 L N -0.085 121.355 121.223 0.361 0.000 2.034 369 L HA -0.354 3.985 4.340 -0.000 0.000 0.217 369 L C 2.656 179.604 176.870 0.129 0.000 1.077 369 L CA 1.722 56.666 54.840 0.173 0.000 0.769 369 L CB -0.624 41.471 42.059 0.061 0.000 0.890 369 L HN 0.305 nan 8.230 nan 0.000 0.435 370 R N 0.028 120.596 120.500 0.113 0.000 2.078 370 R HA -0.165 4.175 4.340 -0.000 0.000 0.224 370 R C 2.398 178.756 176.300 0.097 0.000 1.149 370 R CA 1.547 57.693 56.100 0.077 0.000 0.916 370 R CB -0.460 29.872 30.300 0.053 0.000 0.821 370 R HN 0.291 nan 8.270 nan 0.000 0.434 371 A N 0.873 123.772 122.820 0.132 0.000 1.971 371 A HA -0.317 4.003 4.320 -0.000 0.000 0.222 371 A C 2.053 179.702 177.584 0.108 0.000 1.182 371 A CA 2.210 54.320 52.037 0.122 0.000 0.649 371 A CB -0.777 18.320 19.000 0.162 0.000 0.818 371 A HN 0.716 nan 8.150 nan 0.000 0.458 372 E N -1.220 119.064 120.200 0.139 0.000 2.028 372 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 372 E C 2.044 178.707 176.600 0.104 0.000 0.988 372 E CA 1.658 58.130 56.400 0.120 0.000 0.799 372 E CB -0.171 29.628 29.700 0.165 0.000 0.755 372 E HN 0.553 nan 8.360 nan 0.000 0.447 373 T N 1.041 115.661 114.554 0.111 0.000 2.788 373 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 373 T C 1.686 176.414 174.700 0.048 0.000 1.044 373 T CA 1.004 63.180 62.100 0.127 0.000 1.139 373 T CB -0.077 68.860 68.868 0.114 0.000 0.867 373 T HN 0.172 nan 8.240 nan 0.000 0.454 374 Q N 0.254 120.069 119.800 0.025 0.000 2.378 374 Q HA 0.194 4.533 4.340 -0.000 0.000 0.205 374 Q C 2.504 178.508 176.000 0.007 0.000 0.954 374 Q CA 0.748 56.546 55.803 -0.008 0.000 0.901 374 Q CB -0.216 28.523 28.738 0.002 0.000 0.981 374 Q HN 0.570 nan 8.270 nan 0.000 0.483 375 A N 0.426 123.265 122.820 0.033 0.000 1.898 375 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 375 A C 1.518 179.122 177.584 0.033 0.000 1.183 375 A CA 0.306 52.362 52.037 0.032 0.000 0.622 375 A CB -0.291 18.733 19.000 0.040 0.000 0.824 375 A HN 0.193 nan 8.150 nan 0.000 0.444 376 L N 0.096 121.352 121.223 0.054 0.000 2.132 376 L HA 0.104 4.444 4.340 -0.000 0.000 0.165 376 L C 1.136 178.035 176.870 0.047 0.000 0.732 376 L CA 1.817 56.699 54.840 0.069 0.000 1.319 376 L CB -0.328 41.811 42.059 0.134 0.000 1.395 376 L HN 0.579 nan 8.230 nan 0.000 0.421 377 S N -2.794 112.947 115.700 0.069 0.000 2.552 377 S HA 0.266 4.736 4.470 -0.000 0.000 0.272 377 S C 0.288 174.927 174.600 0.064 0.000 1.150 377 S CA -0.434 57.787 58.200 0.034 0.000 0.849 377 S CB 0.583 63.807 63.200 0.040 0.000 1.113 377 S HN 0.394 nan 8.310 nan 0.000 0.458 378 M N 1.765 121.364 119.600 -0.001 0.000 2.103 378 M HA 0.023 4.503 4.480 -0.000 0.000 0.255 378 M C -1.481 174.867 176.300 0.080 0.000 1.074 378 M CA 1.942 57.247 55.300 0.008 0.000 1.090 378 M CB -1.990 30.568 32.600 -0.070 0.000 1.325 378 M HN 0.651 nan 8.290 nan 0.000 0.403 379 P HA -0.119 nan 4.420 nan 0.000 0.210 379 P C 1.290 178.769 177.300 0.299 0.000 1.189 379 P CA 2.496 65.681 63.100 0.143 0.000 0.920 379 P CB -0.447 31.348 31.700 0.158 0.000 0.782 380 A N -1.228 121.723 122.820 0.218 0.000 1.869 380 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 380 A C 2.334 180.000 177.584 0.137 0.000 1.203 380 A CA 2.288 54.425 52.037 0.168 0.000 0.638 380 A CB -2.115 16.953 19.000 0.113 0.000 0.831 380 A HN 0.186 nan 8.150 nan 0.000 0.450 381 Y N 0.515 120.828 120.300 0.022 0.000 2.002 381 Y HA -0.303 4.247 4.550 -0.000 0.000 0.268 381 Y C 2.202 178.072 175.900 -0.051 0.000 1.177 381 Y CA 2.263 60.342 58.100 -0.035 0.000 1.111 381 Y CB -0.488 37.930 38.460 -0.070 0.000 0.952 381 Y HN 0.308 nan 8.280 nan 0.000 0.491 382 I N 0.052 120.671 120.570 0.082 0.000 2.248 382 I HA -0.377 3.792 4.170 -0.000 0.000 0.248 382 I C 2.548 178.688 176.117 0.038 0.000 1.107 382 I CA 1.813 63.087 61.300 -0.043 0.000 1.373 382 I CB -0.520 37.478 38.000 -0.004 0.000 1.055 382 I HN 0.284 nan 8.210 nan 0.000 0.418 383 K N 1.154 121.678 120.400 0.206 0.000 1.985 383 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 383 K C 2.290 178.862 176.600 -0.047 0.000 1.047 383 K CA 1.638 58.004 56.287 0.131 0.000 0.932 383 K CB -0.230 32.339 32.500 0.115 0.000 0.716 383 K HN 0.270 nan 8.250 nan 0.000 0.439 384 A N 1.498 124.245 122.820 -0.121 0.000 1.948 384 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 384 A C 1.924 179.330 177.584 -0.298 0.000 1.177 384 A CA 1.564 53.479 52.037 -0.202 0.000 0.636 384 A CB -0.534 18.320 19.000 -0.243 0.000 0.815 384 A HN 0.247 nan 8.150 nan 0.000 0.449 385 R N -0.750 119.469 120.500 -0.468 0.000 2.285 385 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 385 R C 1.880 177.914 176.300 -0.443 0.000 1.068 385 R CA 1.033 56.767 56.100 -0.610 0.000 1.004 385 R CB -1.422 28.304 30.300 -0.957 0.000 0.873 385 R HN 0.670 nan 8.270 nan 0.000 0.467 386 C N 0.060 119.279 119.300 -0.136 0.000 2.505 386 C HA 0.088 4.548 4.460 -0.000 0.000 0.279 386 C C 2.404 177.440 174.990 0.077 0.000 1.316 386 C CA 0.042 59.141 59.018 0.135 0.000 1.720 386 C CB -0.243 27.631 27.740 0.224 0.000 2.050 386 C HN 0.436 nan 8.230 nan 0.000 0.493 387 K N 0.718 121.113 120.400 -0.007 0.000 2.103 387 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 387 K C 1.835 178.430 176.600 -0.008 0.000 1.048 387 K CA 1.070 57.351 56.287 -0.011 0.000 0.930 387 K CB -0.221 32.251 32.500 -0.046 0.000 0.716 387 K HN 0.347 nan 8.250 nan 0.000 0.444 388 L N 0.816 122.011 121.223 -0.047 0.000 2.141 388 L HA -0.022 4.317 4.340 -0.000 0.000 0.209 388 L C 1.013 177.908 176.870 0.041 0.000 1.094 388 L CA 0.756 55.573 54.840 -0.039 0.000 0.763 388 L CB -1.167 40.824 42.059 -0.114 0.000 0.908 388 L HN 0.041 nan 8.230 nan 0.000 0.437 389 A N 0.705 123.589 122.820 0.108 0.000 2.484 389 A HA 0.335 4.655 4.320 -0.000 0.000 0.268 389 A C 0.629 178.307 177.584 0.157 0.000 1.114 389 A CA 0.114 52.280 52.037 0.215 0.000 0.780 389 A CB -0.337 18.909 19.000 0.410 0.000 1.061 389 A HN 0.443 nan 8.150 nan 0.000 0.505 390 T N 0.313 114.946 114.554 0.132 0.000 2.932 390 T HA 0.860 5.210 4.350 -0.000 0.000 0.289 390 T C 0.350 175.107 174.700 0.096 0.000 1.039 390 T CA -0.000 62.158 62.100 0.097 0.000 1.024 390 T CB 1.554 70.465 68.868 0.071 0.000 1.090 390 T HN 2.529 nan 8.240 nan 0.000 0.496 391 G N 0.366 109.212 108.800 0.076 0.000 2.655 391 G HA2 0.058 4.017 3.960 -0.000 0.000 0.680 391 G HA3 0.058 4.017 3.960 -0.000 0.000 0.680 391 G C -1.006 173.937 174.900 0.071 0.000 1.302 391 G CA -0.417 44.722 45.100 0.065 0.000 0.872 391 G HN 1.052 nan 8.290 nan 0.000 0.540 392 E N -0.409 119.824 120.200 0.055 0.000 2.199 392 E HA 0.687 5.037 4.350 -0.000 0.000 0.269 392 E C 0.492 177.120 176.600 0.046 0.000 0.899 392 E CA -0.072 56.361 56.400 0.055 0.000 0.772 392 E CB 1.386 31.110 29.700 0.040 0.000 1.155 392 E HN 1.448 nan 8.360 nan 0.000 0.408 393 G N 1.227 110.062 108.800 0.058 0.000 2.634 393 G HA2 0.498 4.458 3.960 -0.000 0.000 0.309 393 G HA3 0.498 4.458 3.960 -0.000 0.000 0.309 393 G C -1.453 173.483 174.900 0.059 0.000 1.299 393 G CA -0.310 44.813 45.100 0.039 0.000 0.798 393 G HN 0.453 nan 8.290 nan 0.000 0.490 394 S N -1.245 114.477 115.700 0.037 0.000 2.535 394 S HA 0.414 4.884 4.470 -0.000 0.000 0.272 394 S C 0.340 174.964 174.600 0.040 0.000 1.149 394 S CA 0.079 58.321 58.200 0.069 0.000 0.888 394 S CB 0.660 63.844 63.200 -0.027 0.000 1.110 394 S HN 1.350 nan 8.310 nan 0.000 0.463 395 W N 4.502 125.833 121.300 0.053 0.000 2.359 395 W HA -0.081 4.579 4.660 -0.001 0.000 0.275 395 W C 0.781 177.345 176.519 0.075 0.000 1.217 395 W CA 1.040 58.436 57.345 0.085 0.000 1.196 395 W CB -0.942 28.557 29.460 0.066 0.000 1.129 395 W HN 0.727 nan 8.180 nan 0.000 0.566 396 K N 1.152 121.009 120.400 -0.906 0.000 2.063 396 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 396 K C 2.423 178.834 176.600 -0.314 0.000 1.048 396 K CA 2.250 58.035 56.287 -0.836 0.000 0.928 396 K CB -0.408 31.666 32.500 -0.709 0.000 0.713 396 K HN -0.030 nan 8.250 nan 0.000 0.442 397 S N 1.419 116.999 115.700 -0.200 0.000 2.368 397 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 397 S C 1.976 176.575 174.600 -0.002 0.000 1.044 397 S CA 1.449 59.593 58.200 -0.093 0.000 1.062 397 S CB -0.350 62.785 63.200 -0.108 0.000 0.931 397 S HN 0.221 nan 8.310 nan 0.000 0.440 398 I N 0.894 121.444 120.570 -0.034 0.000 2.226 398 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 398 I C 2.368 178.663 176.117 0.297 0.000 1.100 398 I CA 0.885 62.209 61.300 0.040 0.000 1.374 398 I CB -0.394 37.553 38.000 -0.089 0.000 1.057 398 I HN 0.239 nan 8.210 nan 0.000 0.413 399 L N 0.514 121.879 121.223 0.237 0.000 2.046 399 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 399 L C 2.437 179.421 176.870 0.190 0.000 1.077 399 L CA 2.110 57.095 54.840 0.242 0.000 0.747 399 L CB -0.959 41.133 42.059 0.055 0.000 0.896 399 L HN 0.135 nan 8.230 nan 0.000 0.432 400 T N -0.312 114.315 114.554 0.122 0.000 2.652 400 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 400 T C 1.605 176.486 174.700 0.301 0.000 1.039 400 T CA 2.037 64.240 62.100 0.172 0.000 1.153 400 T CB -0.633 68.314 68.868 0.132 0.000 0.863 400 T HN 0.422 nan 8.240 nan 0.000 0.428 401 F N 1.168 121.209 119.950 0.152 0.000 2.069 401 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 401 F C 1.842 177.479 175.800 -0.272 0.000 1.113 401 F CA 1.004 58.869 58.000 -0.225 0.000 1.214 401 F CB -0.732 37.997 39.000 -0.452 0.000 0.978 401 F HN 0.086 nan 8.300 nan 0.000 0.474 402 F N 0.842 120.646 119.950 -0.244 0.000 2.126 402 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 402 F C 2.266 177.879 175.800 -0.312 0.000 1.096 402 F CA 1.982 59.766 58.000 -0.360 0.000 1.255 402 F CB -1.143 37.800 39.000 -0.095 0.000 0.997 402 F HN 0.014 nan 8.300 nan 0.000 0.479 403 N N -1.074 117.656 118.700 0.050 0.000 2.084 403 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 403 N C 1.762 177.229 175.510 -0.071 0.000 1.030 403 N CA 1.286 54.340 53.050 0.007 0.000 0.849 403 N CB -0.749 37.775 38.487 0.061 0.000 1.012 403 N HN 0.300 nan 8.380 nan 0.000 0.423 404 Y N 1.268 121.453 120.300 -0.191 0.000 2.241 404 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 404 Y C 1.578 177.242 175.900 -0.393 0.000 1.166 404 Y CA 1.465 59.435 58.100 -0.217 0.000 1.203 404 Y CB -0.005 38.373 38.460 -0.137 0.000 0.977 404 Y HN 0.114 nan 8.280 nan 0.000 0.529 405 Q N 0.710 120.152 119.800 -0.598 0.000 2.444 405 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 405 Q C -0.178 175.542 176.000 -0.467 0.000 0.948 405 Q CA 0.518 55.885 55.803 -0.727 0.000 0.946 405 Q CB -0.301 27.694 28.738 -1.239 0.000 1.027 405 Q HN 0.576 nan 8.270 nan 0.000 0.513 406 N N 0.353 118.851 118.700 -0.337 0.000 2.771 406 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 406 N C -0.924 174.478 175.510 -0.180 0.000 1.069 406 N CA 0.664 53.583 53.050 -0.220 0.000 0.688 406 N CB -1.451 36.911 38.487 -0.209 0.000 0.928 406 N HN 0.303 nan 8.380 nan 0.000 0.551 407 I N 0.420 120.906 120.570 -0.140 0.000 2.533 407 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 407 I C 0.306 176.392 176.117 -0.052 0.000 1.056 407 I CA -0.662 60.572 61.300 -0.110 0.000 1.057 407 I CB 2.063 40.017 38.000 -0.076 0.000 1.240 407 I HN -0.076 nan 8.210 nan 0.000 0.423 408 E N 4.945 125.097 120.200 -0.080 0.000 2.220 408 E HA 0.006 4.356 4.350 -0.000 0.000 0.272 408 E C 0.808 177.392 176.600 -0.027 0.000 1.099 408 E CA -0.287 56.090 56.400 -0.040 0.000 0.907 408 E CB 1.193 30.867 29.700 -0.043 0.000 1.022 408 E HN 0.428 nan 8.360 nan 0.000 0.428 409 L N 5.428 126.653 121.223 0.002 0.000 2.030 409 L HA -0.296 4.044 4.340 -0.000 0.000 0.222 409 L C 1.855 178.763 176.870 0.064 0.000 1.082 409 L CA 1.847 56.697 54.840 0.018 0.000 0.785 409 L CB -0.494 41.630 42.059 0.109 0.000 0.895 409 L HN 0.782 nan 8.230 nan 0.000 0.439 410 I N -1.270 119.322 120.570 0.038 0.000 2.145 410 I HA -0.452 3.718 4.170 -0.000 0.000 0.244 410 I C 2.219 178.362 176.117 0.043 0.000 1.075 410 I CA 2.259 63.574 61.300 0.024 0.000 1.332 410 I CB -0.336 37.669 38.000 0.008 0.000 1.033 410 I HN 0.435 nan 8.210 nan 0.000 0.410 411 T N 0.948 115.526 114.554 0.039 0.000 2.665 411 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 411 T C 1.550 176.398 174.700 0.246 0.000 1.035 411 T CA 2.024 64.163 62.100 0.064 0.000 1.151 411 T CB -0.572 68.260 68.868 -0.061 0.000 0.862 411 T HN 0.454 nan 8.240 nan 0.000 0.438 412 F N 1.809 121.837 119.950 0.129 0.000 2.075 412 F HA -0.012 4.515 4.527 -0.001 0.000 0.297 412 F C 2.009 177.914 175.800 0.175 0.000 1.113 412 F CA 0.638 58.838 58.000 0.333 0.000 1.218 412 F CB -0.737 38.227 39.000 -0.059 0.000 0.984 412 F HN 0.096 nan 8.300 nan 0.000 0.472 413 I N 0.535 121.048 120.570 -0.096 0.000 2.118 413 I HA -0.424 3.746 4.170 -0.000 0.000 0.241 413 I C 2.396 178.438 176.117 -0.125 0.000 1.070 413 I CA 1.679 62.875 61.300 -0.173 0.000 1.327 413 I CB -0.874 37.089 38.000 -0.062 0.000 1.034 413 I HN 0.232 nan 8.210 nan 0.000 0.405 414 N N 1.065 119.746 118.700 -0.032 0.000 2.021 414 N HA -0.227 4.513 4.740 -0.000 0.000 0.198 414 N C 1.872 177.381 175.510 -0.001 0.000 1.041 414 N CA 2.141 55.188 53.050 -0.005 0.000 0.862 414 N CB -0.364 38.141 38.487 0.029 0.000 1.048 414 N HN 0.424 nan 8.380 nan 0.000 0.427 415 A N 0.857 123.690 122.820 0.022 0.000 1.933 415 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 415 A C 2.204 179.775 177.584 -0.022 0.000 1.175 415 A CA 0.913 52.959 52.037 0.016 0.000 0.628 415 A CB -0.604 18.414 19.000 0.030 0.000 0.814 415 A HN 0.273 nan 8.150 nan 0.000 0.444 416 L N 0.016 121.139 121.223 -0.167 0.000 2.141 416 L HA -0.094 4.245 4.340 -0.000 0.000 0.209 416 L C 2.170 179.088 176.870 0.079 0.000 1.094 416 L CA 2.470 57.242 54.840 -0.113 0.000 0.763 416 L CB -0.685 41.101 42.059 -0.455 0.000 0.908 416 L HN 0.492 nan 8.230 nan 0.000 0.437 417 K N -0.904 119.500 120.400 0.007 0.000 2.009 417 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 417 K C 1.988 178.613 176.600 0.042 0.000 1.049 417 K CA 1.920 58.216 56.287 0.016 0.000 0.929 417 K CB -0.178 32.312 32.500 -0.016 0.000 0.714 417 K HN 0.265 nan 8.250 nan 0.000 0.440 418 L N -0.086 121.170 121.223 0.054 0.000 2.056 418 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 418 L C 2.165 179.089 176.870 0.089 0.000 1.078 418 L CA 1.542 56.413 54.840 0.052 0.000 0.749 418 L CB -1.049 41.042 42.059 0.054 0.000 0.901 418 L HN 0.404 nan 8.230 nan 0.000 0.433 419 W N 0.555 121.826 121.300 -0.049 0.000 2.311 419 W HA -0.271 4.388 4.660 -0.001 0.000 0.326 419 W C 2.413 178.912 176.519 -0.034 0.000 1.239 419 W CA 1.881 59.201 57.345 -0.041 0.000 1.258 419 W CB -0.548 28.889 29.460 -0.039 0.000 1.165 419 W HN 0.034 nan 8.180 nan 0.000 0.466 420 L N 0.593 121.865 121.223 0.082 0.000 2.189 420 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 420 L C 2.379 179.143 176.870 -0.176 0.000 1.097 420 L CA 1.556 56.324 54.840 -0.120 0.000 0.764 420 L CB -0.754 41.348 42.059 0.072 0.000 0.900 420 L HN -0.021 nan 8.230 nan 0.000 0.436 421 K N 0.080 120.417 120.400 -0.105 0.000 2.486 421 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 421 K C 1.089 177.604 176.600 -0.142 0.000 1.033 421 K CA 0.629 56.853 56.287 -0.105 0.000 1.004 421 K CB -0.034 32.431 32.500 -0.059 0.000 0.798 421 K HN 0.395 nan 8.250 nan 0.000 0.495 422 G N 2.752 111.432 108.800 -0.201 0.000 2.366 422 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.299 422 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.299 422 G C -0.014 174.793 174.900 -0.156 0.000 1.020 422 G CA -0.009 44.961 45.100 -0.218 0.000 1.026 422 G HN 0.289 nan 8.290 nan 0.000 0.512 423 I N 1.054 121.560 120.570 -0.107 0.000 2.379 423 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 423 I C -1.559 174.492 176.117 -0.109 0.000 1.063 423 I CA -2.134 59.111 61.300 -0.092 0.000 1.351 423 I CB 0.916 38.889 38.000 -0.044 0.000 1.410 423 I HN -0.039 nan 8.210 nan 0.000 0.505 424 P HA -0.157 nan 4.420 nan 0.000 0.262 424 P C -0.080 177.158 177.300 -0.103 0.000 1.151 424 P CA 0.535 63.471 63.100 -0.273 0.000 0.757 424 P CB 0.193 31.602 31.700 -0.483 0.000 0.754 425 K N 0.858 121.227 120.400 -0.052 0.000 3.407 425 K HA -0.236 4.084 4.320 -0.000 0.000 0.312 425 K C 0.247 176.879 176.600 0.052 0.000 1.302 425 K CA 1.249 57.559 56.287 0.037 0.000 0.931 425 K CB -1.329 31.209 32.500 0.064 0.000 1.257 425 K HN 0.596 nan 8.250 nan 0.000 0.454 426 K N -0.076 120.349 120.400 0.040 0.000 2.562 426 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 426 K C 0.547 177.225 176.600 0.130 0.000 1.131 426 K CA -0.210 56.123 56.287 0.076 0.000 1.059 426 K CB 0.390 32.922 32.500 0.052 0.000 0.913 426 K HN 0.138 nan 8.250 nan 0.000 0.563 427 N N 1.364 120.121 118.700 0.095 0.000 2.370 427 N HA -0.019 4.721 4.740 -0.000 0.000 0.198 427 N C -1.045 174.624 175.510 0.265 0.000 1.156 427 N CA 0.160 53.262 53.050 0.086 0.000 0.839 427 N CB 0.393 38.851 38.487 -0.048 0.000 0.989 427 N HN 0.146 nan 8.380 nan 0.000 0.468 428 C N 0.974 120.468 119.300 0.324 0.000 2.642 428 C HA 0.538 4.998 4.460 -0.000 0.000 0.344 428 C C -1.164 173.912 174.990 0.143 0.000 1.110 428 C CA -0.832 58.366 59.018 0.300 0.000 1.298 428 C CB 0.182 28.032 27.740 0.183 0.000 1.827 428 C HN 0.154 nan 8.230 nan 0.000 0.467 429 L N 5.434 126.658 121.223 0.002 0.000 2.341 429 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 429 L C 0.284 177.104 176.870 -0.084 0.000 1.005 429 L CA -0.363 54.354 54.840 -0.205 0.000 0.818 429 L CB 1.689 43.447 42.059 -0.501 0.000 1.259 429 L HN 0.849 nan 8.230 nan 0.000 0.418 430 A N 3.046 125.799 122.820 -0.111 0.000 2.331 430 A HA 0.784 5.104 4.320 -0.000 0.000 0.320 430 A C -1.209 176.318 177.584 -0.094 0.000 1.138 430 A CA -0.319 51.745 52.037 0.044 0.000 0.790 430 A CB 0.632 19.728 19.000 0.160 0.000 1.206 430 A HN 0.558 nan 8.150 nan 0.000 0.470 431 F N 3.005 122.888 119.950 -0.111 0.000 2.332 431 F HA 0.462 4.989 4.527 -0.001 0.000 0.368 431 F C 0.175 175.896 175.800 -0.130 0.000 1.110 431 F CA -0.219 57.646 58.000 -0.225 0.000 1.087 431 F CB 1.156 39.832 39.000 -0.540 0.000 1.235 431 F HN 0.362 nan 8.300 nan 0.000 0.470 432 I N 2.478 123.098 120.570 0.082 0.000 2.498 432 I HA 0.881 5.051 4.170 -0.000 0.000 0.301 432 I C 0.420 176.611 176.117 0.122 0.000 0.984 432 I CA -0.653 60.706 61.300 0.099 0.000 1.204 432 I CB 1.809 39.853 38.000 0.073 0.000 1.362 432 I HN 0.683 nan 8.210 nan 0.000 0.471 433 G N 4.507 113.374 108.800 0.112 0.000 2.325 433 G HA2 0.334 4.293 3.960 -0.000 0.000 0.297 433 G HA3 0.334 4.293 3.960 -0.000 0.000 0.297 433 G C -3.381 171.579 174.900 0.100 0.000 1.448 433 G CA -0.764 44.411 45.100 0.125 0.000 0.838 433 G HN 0.262 nan 8.290 nan 0.000 0.579 434 P HA 0.299 nan 4.420 nan 0.000 0.274 434 P C -2.199 175.150 177.300 0.083 0.000 1.237 434 P CA -0.981 62.164 63.100 0.075 0.000 0.793 434 P CB 0.351 32.088 31.700 0.063 0.000 0.977 435 P HA -0.128 nan 4.420 nan 0.000 0.267 435 P C -0.270 177.077 177.300 0.078 0.000 1.201 435 P CA 0.556 63.698 63.100 0.069 0.000 0.775 435 P CB 0.134 31.868 31.700 0.057 0.000 0.854 436 N N -0.401 118.348 118.700 0.081 0.000 2.783 436 N HA -0.105 4.634 4.740 -0.000 0.000 0.247 436 N C 0.436 176.024 175.510 0.129 0.000 1.089 436 N CA 1.396 54.501 53.050 0.092 0.000 0.690 436 N CB -1.921 36.614 38.487 0.079 0.000 0.991 436 N HN 0.688 nan 8.380 nan 0.000 0.552 437 T N -4.534 110.118 114.554 0.164 0.000 3.043 437 T HA 0.459 4.809 4.350 -0.000 0.000 0.272 437 T C 1.177 176.099 174.700 0.370 0.000 0.990 437 T CA 0.838 63.080 62.100 0.236 0.000 0.897 437 T CB 0.959 69.972 68.868 0.241 0.000 1.111 437 T HN 0.724 nan 8.240 nan 0.000 0.529 438 G N 1.870 110.828 108.800 0.263 0.000 2.132 438 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.234 438 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.234 438 G C 0.736 175.753 174.900 0.193 0.000 0.989 438 G CA 0.452 45.680 45.100 0.213 0.000 0.676 438 G HN 0.554 nan 8.290 nan 0.000 0.522 439 K N 0.544 121.015 120.400 0.119 0.000 1.965 439 K HA -0.014 4.305 4.320 -0.000 0.000 0.214 439 K C 2.707 179.176 176.600 -0.218 0.000 1.046 439 K CA 1.754 57.939 56.287 -0.170 0.000 0.944 439 K CB -0.406 32.014 32.500 -0.134 0.000 0.726 439 K HN 0.280 nan 8.250 nan 0.000 0.441 440 S N 1.184 116.814 115.700 -0.117 0.000 2.387 440 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 440 S C 1.786 176.321 174.600 -0.110 0.000 1.035 440 S CA 1.288 59.424 58.200 -0.107 0.000 1.014 440 S CB -0.213 62.957 63.200 -0.049 0.000 0.836 440 S HN 0.287 nan 8.310 nan 0.000 0.466 441 M N 1.379 120.918 119.600 -0.102 0.000 2.065 441 M HA -0.102 4.378 4.480 -0.000 0.000 0.259 441 M C 2.140 178.348 176.300 -0.153 0.000 1.071 441 M CA 1.732 56.959 55.300 -0.121 0.000 1.109 441 M CB -0.942 31.565 32.600 -0.155 0.000 1.313 441 M HN 0.392 nan 8.290 nan 0.000 0.408 442 L N 0.690 121.780 121.223 -0.221 0.000 1.976 442 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 442 L C 2.593 179.381 176.870 -0.137 0.000 1.071 442 L CA 2.079 56.808 54.840 -0.185 0.000 0.746 442 L CB -1.277 40.666 42.059 -0.193 0.000 0.890 442 L HN 0.480 nan 8.230 nan 0.000 0.432 443 C N 0.045 119.136 119.300 -0.348 0.000 2.401 443 C HA -0.201 4.258 4.460 -0.000 0.000 0.276 443 C C 2.562 177.476 174.990 -0.127 0.000 1.233 443 C CA 1.490 60.314 59.018 -0.323 0.000 1.753 443 C CB -1.709 25.787 27.740 -0.406 0.000 2.029 443 C HN 0.684 nan 8.230 nan 0.000 0.478 444 N N 0.843 119.498 118.700 -0.074 0.000 2.142 444 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 444 N C 2.009 177.565 175.510 0.077 0.000 1.023 444 N CA 1.882 54.936 53.050 0.007 0.000 0.852 444 N CB -0.183 38.312 38.487 0.013 0.000 0.998 444 N HN 0.675 nan 8.380 nan 0.000 0.424 445 S N 0.534 116.292 115.700 0.097 0.000 2.359 445 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 445 S C 1.939 176.647 174.600 0.181 0.000 1.035 445 S CA 0.947 59.283 58.200 0.226 0.000 1.018 445 S CB -0.736 62.667 63.200 0.337 0.000 0.876 445 S HN 0.287 nan 8.310 nan 0.000 0.448 446 L N 1.199 122.413 121.223 -0.016 0.000 2.083 446 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 446 L C 2.262 179.026 176.870 -0.175 0.000 1.083 446 L CA 1.493 55.968 54.840 -0.609 0.000 0.752 446 L CB -0.706 40.940 42.059 -0.689 0.000 0.899 446 L HN 0.295 nan 8.230 nan 0.000 0.433 447 I N -0.653 119.904 120.570 -0.023 0.000 2.252 447 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 447 I C 2.564 178.735 176.117 0.090 0.000 1.102 447 I CA 1.432 62.765 61.300 0.055 0.000 1.385 447 I CB -1.360 36.670 38.000 0.049 0.000 1.064 447 I HN 0.504 nan 8.210 nan 0.000 0.414 448 H N 0.708 119.806 119.070 0.046 0.000 2.290 448 H HA -0.282 4.274 4.556 -0.001 0.000 0.298 448 H C 2.267 177.650 175.328 0.092 0.000 1.087 448 H CA 2.213 58.304 56.048 0.071 0.000 1.291 448 H CB -0.603 29.218 29.762 0.097 0.000 1.369 448 H HN 0.257 nan 8.280 nan 0.000 0.492 449 F N 1.421 121.485 119.950 0.190 0.000 2.091 449 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 449 F C 2.421 178.224 175.800 0.004 0.000 1.103 449 F CA 1.489 59.560 58.000 0.118 0.000 1.228 449 F CB -0.700 38.320 39.000 0.032 0.000 0.984 449 F HN 0.105 nan 8.300 nan 0.000 0.477 450 L N 0.335 121.541 121.223 -0.029 0.000 2.551 450 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 450 L C 1.550 178.423 176.870 0.005 0.000 1.153 450 L CA 0.640 55.441 54.840 -0.064 0.000 0.851 450 L CB -1.370 40.763 42.059 0.123 0.000 0.959 450 L HN 0.479 nan 8.230 nan 0.000 0.451 451 G N 0.587 109.342 108.800 -0.076 0.000 2.295 451 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.287 451 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.287 451 G C 0.438 175.331 174.900 -0.011 0.000 1.055 451 G CA 0.048 45.099 45.100 -0.083 0.000 0.922 451 G HN 0.519 nan 8.290 nan 0.000 0.503 452 G N -0.632 108.163 108.800 -0.009 0.000 2.502 452 G HA2 0.802 4.762 3.960 -0.000 0.000 0.305 452 G HA3 0.802 4.762 3.960 -0.000 0.000 0.305 452 G C 0.441 175.329 174.900 -0.020 0.000 1.190 452 G CA 0.581 45.677 45.100 -0.008 0.000 0.933 452 G HN 1.608 nan 8.290 nan 0.000 0.503 453 S N -1.458 114.230 115.700 -0.020 0.000 2.690 453 S HA 0.692 5.162 4.470 -0.000 0.000 0.291 453 S C -0.322 174.280 174.600 0.004 0.000 1.138 453 S CA -0.662 57.529 58.200 -0.015 0.000 1.013 453 S CB 1.712 64.896 63.200 -0.026 0.000 1.053 453 S HN 0.618 nan 8.310 nan 0.000 0.539 454 V N 1.927 121.850 119.914 0.014 0.000 2.612 454 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 454 V C -0.235 175.889 176.094 0.051 0.000 1.046 454 V CA -0.885 61.436 62.300 0.035 0.000 0.946 454 V CB 1.065 32.913 31.823 0.040 0.000 1.003 454 V HN 0.830 nan 8.190 nan 0.000 0.459 455 L N 2.544 123.815 121.223 0.081 0.000 2.313 455 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 455 L C 0.046 177.072 176.870 0.260 0.000 1.013 455 L CA -0.171 54.752 54.840 0.140 0.000 0.816 455 L CB 1.942 44.053 42.059 0.088 0.000 1.236 455 L HN 0.616 nan 8.230 nan 0.000 0.419 456 S N 2.637 118.536 115.700 0.331 0.000 2.434 456 S HA 0.151 4.621 4.470 -0.000 0.000 0.318 456 S C 0.703 175.521 174.600 0.363 0.000 1.062 456 S CA -0.559 57.813 58.200 0.287 0.000 1.116 456 S CB 0.404 63.704 63.200 0.167 0.000 0.977 456 S HN 0.518 nan 8.310 nan 0.000 0.480 457 F N 4.110 124.133 119.950 0.122 0.000 2.184 457 F HA -0.232 4.294 4.527 -0.001 0.000 0.301 457 F C 2.188 177.892 175.800 -0.159 0.000 1.076 457 F CA 1.232 59.146 58.000 -0.143 0.000 1.295 457 F CB -0.704 38.233 39.000 -0.106 0.000 1.026 457 F HN 0.662 nan 8.300 nan 0.000 0.494 458 A N -0.152 122.604 122.820 -0.107 0.000 2.194 458 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 458 A C 1.693 179.081 177.584 -0.326 0.000 1.162 458 A CA 1.799 53.692 52.037 -0.241 0.000 0.674 458 A CB -0.710 18.224 19.000 -0.109 0.000 0.789 458 A HN 0.535 nan 8.150 nan 0.000 0.470 459 N N -0.735 117.795 118.700 -0.284 0.000 2.184 459 N HA -0.011 4.728 4.740 -0.000 0.000 0.206 459 N C 1.172 176.324 175.510 -0.597 0.000 1.151 459 N CA 0.554 53.432 53.050 -0.286 0.000 0.878 459 N CB -0.278 38.216 38.487 0.011 0.000 1.014 459 N HN 0.857 nan 8.380 nan 0.000 0.512 460 H N 0.906 119.296 119.070 -1.133 0.000 2.492 460 H HA -0.008 4.547 4.556 -0.001 0.000 0.296 460 H C 0.602 175.502 175.328 -0.713 0.000 1.095 460 H CA 0.891 55.880 56.048 -1.765 0.000 1.281 460 H CB -0.080 28.629 29.762 -1.754 0.000 1.374 460 H HN 0.071 nan 8.280 nan 0.000 0.545 461 K N 1.026 120.821 120.400 -1.009 0.000 2.589 461 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 461 K C 0.182 176.653 176.600 -0.215 0.000 1.029 461 K CA 0.288 56.264 56.287 -0.519 0.000 1.031 461 K CB 0.176 32.371 32.500 -0.508 0.000 0.821 461 K HN 0.113 nan 8.250 nan 0.000 0.502 462 S N 0.392 115.991 115.700 -0.170 0.000 2.672 462 S HA 0.106 4.576 4.470 -0.000 0.000 0.291 462 S C 0.883 175.545 174.600 0.102 0.000 1.145 462 S CA -0.965 57.212 58.200 -0.038 0.000 1.013 462 S CB 0.588 63.773 63.200 -0.025 0.000 1.017 462 S HN 0.345 nan 8.310 nan 0.000 0.487 463 H N 4.185 123.221 119.070 -0.058 0.000 2.426 463 H HA -0.092 4.464 4.556 -0.001 0.000 0.298 463 H C 0.883 176.213 175.328 0.004 0.000 1.107 463 H CA 1.369 57.403 56.048 -0.024 0.000 1.298 463 H CB -0.678 28.904 29.762 -0.300 0.000 1.377 463 H HN 0.665 nan 8.280 nan 0.000 0.519 464 F N 1.716 121.604 119.950 -0.102 0.000 2.722 464 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 464 F C 2.243 178.073 175.800 0.050 0.000 1.175 464 F CA -0.002 57.957 58.000 -0.069 0.000 1.462 464 F CB -0.650 38.252 39.000 -0.164 0.000 1.111 464 F HN 0.396 nan 8.300 nan 0.000 0.592 465 W N 0.303 121.641 121.300 0.063 0.000 2.468 465 W HA -0.046 4.614 4.660 0.000 0.000 0.262 465 W C 0.472 177.024 176.519 0.054 0.000 1.241 465 W CA 0.705 58.079 57.345 0.047 0.000 1.232 465 W CB -1.163 28.308 29.460 0.018 0.000 1.124 465 W HN 0.129 nan 8.180 nan 0.000 0.597 466 L N 1.486 122.427 121.223 -0.469 0.000 2.791 466 L HA 0.282 4.621 4.340 -0.000 0.000 0.239 466 L C 2.459 179.210 176.870 -0.197 0.000 1.203 466 L CA 0.169 54.678 54.840 -0.552 0.000 1.002 466 L CB -0.565 41.089 42.059 -0.675 0.000 1.295 466 L HN -0.093 nan 8.230 nan 0.000 0.504 467 A N 0.089 122.879 122.820 -0.051 0.000 1.933 467 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 467 A C 2.436 179.998 177.584 -0.036 0.000 1.175 467 A CA 1.972 54.015 52.037 0.009 0.000 0.628 467 A CB -0.328 18.707 19.000 0.058 0.000 0.814 467 A HN 0.445 nan 8.150 nan 0.000 0.444 468 S N 0.501 116.167 115.700 -0.056 0.000 2.407 468 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 468 S C 1.662 176.216 174.600 -0.076 0.000 1.036 468 S CA 1.565 59.729 58.200 -0.059 0.000 1.013 468 S CB -0.590 62.575 63.200 -0.058 0.000 0.820 468 S HN 0.531 nan 8.310 nan 0.000 0.476 469 L N 0.825 121.987 121.223 -0.102 0.000 2.265 469 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 469 L C 2.493 179.317 176.870 -0.077 0.000 1.117 469 L CA 0.921 55.702 54.840 -0.099 0.000 0.782 469 L CB -0.617 41.371 42.059 -0.119 0.000 0.914 469 L HN 0.377 nan 8.230 nan 0.000 0.441 470 A N -1.168 121.618 122.820 -0.057 0.000 2.238 470 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 470 A C 1.160 178.717 177.584 -0.044 0.000 1.177 470 A CA 0.994 53.007 52.037 -0.040 0.000 0.804 470 A CB -0.210 18.781 19.000 -0.015 0.000 0.823 470 A HN 0.329 nan 8.150 nan 0.000 0.482 471 D N -1.416 118.950 120.400 -0.057 0.000 3.239 471 D HA 0.104 4.744 4.640 -0.000 0.000 0.265 471 D C 1.259 177.506 176.300 -0.089 0.000 1.442 471 D CA 1.338 55.304 54.000 -0.057 0.000 1.178 471 D CB -0.390 40.384 40.800 -0.043 0.000 1.198 471 D HN 0.338 nan 8.370 nan 0.000 0.366 472 T N -0.599 113.898 114.554 -0.095 0.000 2.649 472 T HA 0.073 4.423 4.350 -0.000 0.000 0.337 472 T C 0.869 175.441 174.700 -0.213 0.000 1.070 472 T CA -0.006 62.014 62.100 -0.133 0.000 1.052 472 T CB 0.638 69.445 68.868 -0.100 0.000 0.994 472 T HN -0.082 nan 8.240 nan 0.000 0.544 473 R N 0.338 120.650 120.500 -0.312 0.000 2.472 473 R HA 0.564 4.904 4.340 -0.000 0.000 0.279 473 R C 0.119 176.212 176.300 -0.345 0.000 0.953 473 R CA 0.151 55.997 56.100 -0.424 0.000 1.088 473 R CB 0.030 29.854 30.300 -0.793 0.000 1.197 473 R HN 0.859 nan 8.270 nan 0.000 0.536 474 A N 0.387 123.081 122.820 -0.210 0.000 2.521 474 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 474 A C -1.164 176.419 177.584 -0.002 0.000 1.044 474 A CA -0.418 51.552 52.037 -0.112 0.000 0.911 474 A CB 0.764 19.748 19.000 -0.026 0.000 1.376 474 A HN 0.131 nan 8.150 nan 0.000 0.392 475 A N 2.459 125.295 122.820 0.027 0.000 2.294 475 A HA 0.902 5.222 4.320 -0.000 0.000 0.330 475 A C -0.540 177.100 177.584 0.093 0.000 1.133 475 A CA -0.617 51.442 52.037 0.036 0.000 0.836 475 A CB 1.134 20.137 19.000 0.003 0.000 1.190 475 A HN 1.872 nan 8.150 nan 0.000 0.492 476 L N 2.146 123.405 121.223 0.060 0.000 2.438 476 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 476 L C -1.756 175.129 176.870 0.026 0.000 0.972 476 L CA -0.438 54.429 54.840 0.045 0.000 0.831 476 L CB 1.683 43.760 42.059 0.029 0.000 1.273 476 L HN 0.405 nan 8.230 nan 0.000 0.405 477 V N 4.343 124.249 119.914 -0.014 0.000 2.294 477 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 477 V C -0.315 175.729 176.094 -0.084 0.000 1.027 477 V CA -0.484 61.796 62.300 -0.033 0.000 0.823 477 V CB 1.305 33.063 31.823 -0.109 0.000 1.030 477 V HN 0.732 nan 8.190 nan 0.000 0.457 478 D N 3.949 124.328 120.400 -0.035 0.000 2.264 478 D HA 0.183 4.823 4.640 -0.000 0.000 0.250 478 D C 0.240 176.514 176.300 -0.043 0.000 1.113 478 D CA 0.293 54.267 54.000 -0.043 0.000 0.871 478 D CB 0.591 41.380 40.800 -0.017 0.000 1.167 478 D HN 0.597 nan 8.370 nan 0.000 0.447 479 D N 2.045 122.413 120.400 -0.054 0.000 3.278 479 D HA -0.182 4.457 4.640 -0.000 0.000 0.233 479 D C -1.065 175.188 176.300 -0.079 0.000 1.149 479 D CA 0.547 54.525 54.000 -0.037 0.000 0.957 479 D CB -0.469 40.332 40.800 0.002 0.000 0.913 479 D HN 0.451 nan 8.370 nan 0.000 0.409 480 A N 2.295 125.000 122.820 -0.192 0.000 2.363 480 A HA 0.584 4.904 4.320 -0.000 0.000 0.270 480 A C 1.047 178.516 177.584 -0.192 0.000 1.121 480 A CA 0.351 52.155 52.037 -0.389 0.000 0.800 480 A CB 0.936 19.303 19.000 -1.054 0.000 1.052 480 A HN 0.449 nan 8.150 nan 0.000 0.493 481 T N -0.681 113.813 114.554 -0.099 0.000 2.888 481 T HA 0.337 4.686 4.350 -0.000 0.000 0.283 481 T C 1.009 175.791 174.700 0.137 0.000 1.013 481 T CA -0.138 61.993 62.100 0.052 0.000 0.938 481 T CB 0.241 69.199 68.868 0.150 0.000 1.298 481 T HN 0.585 nan 8.240 nan 0.000 0.580 482 H N -0.246 119.003 119.070 0.297 0.000 2.395 482 H HA 0.126 4.682 4.556 0.001 0.000 0.299 482 H C 2.540 178.073 175.328 0.343 0.000 1.070 482 H CA 1.678 57.966 56.048 0.399 0.000 1.356 482 H CB -0.667 29.299 29.762 0.340 0.000 1.401 482 H HN 0.752 nan 8.280 nan 0.000 0.524 483 A N 0.141 123.204 122.820 0.405 0.000 1.933 483 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 483 A C 2.815 180.580 177.584 0.303 0.000 1.175 483 A CA 1.421 53.687 52.037 0.381 0.000 0.628 483 A CB -1.205 18.031 19.000 0.394 0.000 0.814 483 A HN 0.507 nan 8.150 nan 0.000 0.444 484 C N -1.905 117.412 119.300 0.029 0.000 2.473 484 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 484 C C 2.426 177.329 174.990 -0.144 0.000 1.250 484 C CA 1.019 59.592 59.018 -0.742 0.000 1.713 484 C CB -1.632 25.640 27.740 -0.781 0.000 2.066 484 C HN 0.788 nan 8.230 nan 0.000 0.474 485 W N 0.595 121.851 121.300 -0.073 0.000 2.350 485 W HA -0.155 4.505 4.660 -0.001 0.000 0.289 485 W C 2.769 179.229 176.519 -0.099 0.000 1.215 485 W CA 1.527 58.752 57.345 -0.199 0.000 1.236 485 W CB -0.384 28.651 29.460 -0.708 0.000 1.130 485 W HN 0.356 nan 8.180 nan 0.000 0.541 486 R N -0.333 120.342 120.500 0.292 0.000 2.070 486 R HA -0.259 4.081 4.340 -0.000 0.000 0.232 486 R C 2.212 178.634 176.300 0.204 0.000 1.138 486 R CA 2.006 58.298 56.100 0.320 0.000 0.936 486 R CB -1.247 29.251 30.300 0.330 0.000 0.839 486 R HN 0.247 nan 8.270 nan 0.000 0.429 487 Y N 0.356 120.690 120.300 0.055 0.000 2.069 487 Y HA -0.332 4.218 4.550 -0.001 0.000 0.278 487 Y C 1.829 177.715 175.900 -0.023 0.000 1.175 487 Y CA 2.315 60.411 58.100 -0.008 0.000 1.134 487 Y CB -0.494 37.904 38.460 -0.104 0.000 0.965 487 Y HN 0.078 nan 8.280 nan 0.000 0.498 488 F N 0.656 120.763 119.950 0.261 0.000 2.065 488 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 488 F C 2.698 178.577 175.800 0.131 0.000 1.112 488 F CA 2.272 60.403 58.000 0.218 0.000 1.212 488 F CB -0.895 38.206 39.000 0.168 0.000 0.975 488 F HN 0.228 nan 8.300 nan 0.000 0.476 489 D N -0.637 119.947 120.400 0.306 0.000 2.182 489 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 489 D C 1.863 178.203 176.300 0.067 0.000 0.986 489 D CA 1.881 56.008 54.000 0.212 0.000 0.847 489 D CB -0.043 40.911 40.800 0.256 0.000 0.942 489 D HN 0.277 nan 8.370 nan 0.000 0.467 490 T N -1.223 113.264 114.554 -0.111 0.000 2.852 490 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 490 T C 1.537 175.959 174.700 -0.464 0.000 1.038 490 T CA 0.902 62.763 62.100 -0.399 0.000 1.141 490 T CB -0.180 68.210 68.868 -0.798 0.000 0.869 490 T HN 0.298 nan 8.240 nan 0.000 0.439 491 Y N -0.260 119.916 120.300 -0.207 0.000 2.506 491 Y HA 0.295 4.845 4.550 -0.000 0.000 0.287 491 Y C 1.436 177.294 175.900 -0.069 0.000 1.147 491 Y CA -0.364 57.613 58.100 -0.205 0.000 1.241 491 Y CB 0.169 38.363 38.460 -0.443 0.000 1.279 491 Y HN -0.015 nan 8.280 nan 0.000 0.527 492 L N 1.113 122.416 121.223 0.133 0.000 2.675 492 L HA 0.060 4.400 4.340 -0.000 0.000 0.239 492 L C 1.677 178.677 176.870 0.217 0.000 1.151 492 L CA 0.623 55.565 54.840 0.170 0.000 0.905 492 L CB -1.189 40.944 42.059 0.123 0.000 1.057 492 L HN 0.165 nan 8.230 nan 0.000 0.435 493 R N -0.163 120.444 120.500 0.177 0.000 2.117 493 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 493 R C 1.832 178.242 176.300 0.184 0.000 1.143 493 R CA 1.701 57.908 56.100 0.177 0.000 0.968 493 R CB -0.390 29.979 30.300 0.115 0.000 0.863 493 R HN 0.610 nan 8.270 nan 0.000 0.444 494 N N 0.383 119.180 118.700 0.162 0.000 2.039 494 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 494 N C 1.952 177.582 175.510 0.200 0.000 1.044 494 N CA 1.081 54.249 53.050 0.195 0.000 0.847 494 N CB -0.212 38.356 38.487 0.135 0.000 1.030 494 N HN 0.209 nan 8.380 nan 0.000 0.422 495 A N 2.095 125.009 122.820 0.155 0.000 1.865 495 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 495 A C 2.253 179.925 177.584 0.146 0.000 1.191 495 A CA 1.224 53.338 52.037 0.127 0.000 0.623 495 A CB -1.002 18.069 19.000 0.118 0.000 0.826 495 A HN 0.194 nan 8.150 nan 0.000 0.444 496 L N -0.527 120.825 121.223 0.215 0.000 2.127 496 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 496 L C 1.918 178.872 176.870 0.140 0.000 1.089 496 L CA 1.455 56.421 54.840 0.210 0.000 0.757 496 L CB -0.757 41.465 42.059 0.272 0.000 0.899 496 L HN 0.372 nan 8.230 nan 0.000 0.434 497 D N 0.078 120.564 120.400 0.144 0.000 2.224 497 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 497 D C 1.662 177.911 176.300 -0.085 0.000 0.965 497 D CA 1.348 55.400 54.000 0.086 0.000 0.852 497 D CB 0.171 41.142 40.800 0.286 0.000 0.947 497 D HN 0.438 nan 8.370 nan 0.000 0.494 498 G N 0.036 108.812 108.800 -0.040 0.000 2.132 498 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.228 498 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.228 498 G C 0.028 174.814 174.900 -0.189 0.000 1.000 498 G CA -0.043 44.986 45.100 -0.119 0.000 0.693 498 G HN 0.227 nan 8.290 nan 0.000 0.515 499 Y N 0.938 121.241 120.300 0.006 0.000 2.289 499 Y HA 0.466 5.016 4.550 -0.001 0.000 0.332 499 Y C -1.427 174.468 175.900 -0.008 0.000 1.324 499 Y CA -1.505 56.594 58.100 -0.001 0.000 1.478 499 Y CB 0.617 39.081 38.460 0.008 0.000 1.378 499 Y HN 0.013 nan 8.280 nan 0.000 0.558 500 P HA 0.044 nan 4.420 nan 0.000 0.274 500 P C -0.545 176.807 177.300 0.087 0.000 1.291 500 P CA 0.416 63.577 63.100 0.101 0.000 0.815 500 P CB 0.882 32.635 31.700 0.087 0.000 0.897 501 V N 3.182 123.131 119.914 0.059 0.000 3.211 501 V HA 0.570 4.689 4.120 -0.000 0.000 0.319 501 V C -0.137 175.969 176.094 0.020 0.000 1.096 501 V CA -0.677 61.649 62.300 0.043 0.000 1.029 501 V CB 2.080 33.928 31.823 0.042 0.000 1.137 501 V HN 0.584 nan 8.190 nan 0.000 0.453 502 S N 3.919 119.626 115.700 0.012 0.000 2.498 502 S HA 0.631 5.100 4.470 -0.000 0.000 0.317 502 S C -0.972 173.630 174.600 0.003 0.000 1.090 502 S CA -0.785 57.419 58.200 0.007 0.000 1.089 502 S CB 0.583 63.786 63.200 0.004 0.000 0.997 502 S HN 0.547 nan 8.310 nan 0.000 0.470 503 I N 3.979 124.554 120.570 0.009 0.000 2.377 503 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 503 I C 0.074 176.227 176.117 0.059 0.000 0.987 503 I CA -0.672 60.638 61.300 0.015 0.000 1.185 503 I CB 1.579 39.578 38.000 -0.001 0.000 1.341 503 I HN 0.656 nan 8.210 nan 0.000 0.455 504 D N 6.306 126.764 120.400 0.096 0.000 2.177 504 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 504 D C -0.427 176.087 176.300 0.357 0.000 1.063 504 D CA -0.317 53.800 54.000 0.196 0.000 0.867 504 D CB 1.389 42.288 40.800 0.164 0.000 1.168 504 D HN 0.444 nan 8.370 nan 0.000 0.445 505 R N 2.223 122.934 120.500 0.351 0.000 2.740 505 R HA 0.373 4.712 4.340 -0.000 0.000 0.282 505 R C -0.116 176.203 176.300 0.032 0.000 0.969 505 R CA -0.944 55.276 56.100 0.201 0.000 0.918 505 R CB 1.973 32.319 30.300 0.077 0.000 1.175 505 R HN 0.186 nan 8.270 nan 0.000 0.464 506 K N 2.572 122.689 120.400 -0.472 0.000 2.416 506 K HA -0.001 4.319 4.320 -0.000 0.000 0.283 506 K C -0.042 176.421 176.600 -0.228 0.000 1.037 506 K CA 0.151 55.997 56.287 -0.736 0.000 0.995 506 K CB 0.173 32.190 32.500 -0.806 0.000 0.938 506 K HN 0.731 nan 8.250 nan 0.000 0.475 507 H N -0.541 118.467 119.070 -0.104 0.000 4.581 507 H HA -0.193 4.363 4.556 -0.000 0.000 0.115 507 H C -0.343 174.988 175.328 0.004 0.000 0.667 507 H CA 1.508 57.535 56.048 -0.035 0.000 1.233 507 H CB -0.684 29.040 29.762 -0.064 0.000 0.683 507 H HN 0.558 nan 8.280 nan 0.000 0.567 508 K N 1.075 121.538 120.400 0.104 0.000 2.139 508 K HA 0.738 5.058 4.320 -0.000 0.000 0.243 508 K C 0.405 177.061 176.600 0.094 0.000 0.983 508 K CA 0.123 56.463 56.287 0.087 0.000 0.890 508 K CB 1.897 34.435 32.500 0.063 0.000 1.090 508 K HN 0.192 nan 8.250 nan 0.000 0.445 509 A N 1.109 123.977 122.820 0.079 0.000 2.332 509 A HA 0.527 4.847 4.320 -0.000 0.000 0.258 509 A C 0.162 177.792 177.584 0.077 0.000 1.087 509 A CA -0.246 51.837 52.037 0.076 0.000 0.802 509 A CB 0.302 19.336 19.000 0.057 0.000 1.042 509 A HN 0.820 nan 8.150 nan 0.000 0.489 510 A N 0.194 123.058 122.820 0.073 0.000 2.532 510 A HA 0.431 4.751 4.320 -0.000 0.000 0.248 510 A C 0.102 177.715 177.584 0.047 0.000 1.118 510 A CA 0.532 52.607 52.037 0.063 0.000 0.805 510 A CB -0.178 18.846 19.000 0.041 0.000 1.068 510 A HN 1.469 nan 8.150 nan 0.000 0.518 511 V N 0.144 120.080 119.914 0.037 0.000 2.808 511 V HA 0.407 4.527 4.120 -0.000 0.000 0.308 511 V C -0.362 175.743 176.094 0.017 0.000 1.099 511 V CA -0.499 61.817 62.300 0.027 0.000 0.920 511 V CB 1.793 33.631 31.823 0.025 0.000 1.014 511 V HN 0.995 nan 8.190 nan 0.000 0.425 512 Q N 3.525 123.333 119.800 0.015 0.000 2.325 512 Q HA 0.804 5.143 4.340 -0.000 0.000 0.262 512 Q C -1.377 174.627 176.000 0.008 0.000 0.968 512 Q CA -0.469 55.341 55.803 0.012 0.000 0.877 512 Q CB 1.817 30.563 28.738 0.013 0.000 1.253 512 Q HN 0.723 nan 8.270 nan 0.000 0.448 513 I N 1.736 122.308 120.570 0.004 0.000 2.785 513 I HA 0.255 4.424 4.170 -0.000 0.000 0.293 513 I C -1.673 174.438 176.117 -0.010 0.000 1.446 513 I CA -0.599 60.697 61.300 -0.007 0.000 1.028 513 I CB 1.774 39.763 38.000 -0.019 0.000 1.349 513 I HN 0.638 nan 8.210 nan 0.000 0.438 514 K N 5.477 125.866 120.400 -0.019 0.000 2.530 514 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 514 K C -0.161 176.408 176.600 -0.053 0.000 1.004 514 K CA 0.534 56.803 56.287 -0.031 0.000 1.071 514 K CB 0.473 32.938 32.500 -0.059 0.000 0.876 514 K HN 0.835 nan 8.250 nan 0.000 0.487 515 A N 6.696 129.492 122.820 -0.041 0.000 2.440 515 A HA 0.266 4.586 4.320 -0.000 0.000 0.251 515 A C -2.082 175.441 177.584 -0.102 0.000 1.089 515 A CA -1.216 50.789 52.037 -0.053 0.000 0.779 515 A CB -0.073 18.920 19.000 -0.011 0.000 1.022 515 A HN 0.688 nan 8.150 nan 0.000 0.492 516 P HA 0.261 nan 4.420 nan 0.000 0.274 516 P C -2.783 174.382 177.300 -0.225 0.000 1.256 516 P CA -1.691 61.286 63.100 -0.205 0.000 0.795 516 P CB -0.339 31.238 31.700 -0.205 0.000 1.038 517 P HA 0.114 nan 4.420 nan 0.000 0.262 517 P C -0.360 176.917 177.300 -0.039 0.000 1.182 517 P CA 0.862 63.609 63.100 -0.589 0.000 0.761 517 P CB 0.211 30.852 31.700 -1.764 0.000 0.795 518 L N 3.981 125.407 121.223 0.339 0.000 2.325 518 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 518 L C -0.086 177.043 176.870 0.431 0.000 1.023 518 L CA -0.755 54.297 54.840 0.354 0.000 0.811 518 L CB 1.077 43.246 42.059 0.185 0.000 1.249 518 L HN 0.195 nan 8.230 nan 0.000 0.431 519 L N 3.536 124.906 121.223 0.245 0.000 2.346 519 L HA 0.721 5.061 4.340 -0.000 0.000 0.274 519 L C -0.994 175.878 176.870 0.004 0.000 1.007 519 L CA -0.772 54.121 54.840 0.089 0.000 0.818 519 L CB 2.288 44.360 42.059 0.022 0.000 1.284 519 L HN 0.299 nan 8.230 nan 0.000 0.424 520 V N 0.377 120.297 119.914 0.009 0.000 2.925 520 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 520 V C -0.310 175.803 176.094 0.033 0.000 1.104 520 V CA -0.685 61.575 62.300 -0.067 0.000 0.954 520 V CB 2.246 33.977 31.823 -0.154 0.000 1.022 520 V HN 0.858 nan 8.190 nan 0.000 0.427 521 T N -0.488 114.048 114.554 -0.030 0.000 2.876 521 T HA 0.875 5.224 4.350 -0.000 0.000 0.289 521 T C -0.517 174.201 174.700 0.030 0.000 1.014 521 T CA -0.772 61.332 62.100 0.007 0.000 0.986 521 T CB 1.852 70.678 68.868 -0.069 0.000 1.021 521 T HN 1.040 nan 8.240 nan 0.000 0.458 522 S N 0.320 116.078 115.700 0.098 0.000 2.578 522 S HA 0.348 4.818 4.470 -0.000 0.000 0.272 522 S C -0.408 174.269 174.600 0.128 0.000 1.145 522 S CA -0.858 57.427 58.200 0.141 0.000 0.835 522 S CB 0.919 64.334 63.200 0.358 0.000 1.104 522 S HN 0.816 nan 8.310 nan 0.000 0.458 523 N N 1.227 119.992 118.700 0.108 0.000 2.353 523 N HA 0.246 4.986 4.740 -0.000 0.000 0.185 523 N C -0.295 175.261 175.510 0.077 0.000 1.098 523 N CA 0.343 53.443 53.050 0.083 0.000 0.872 523 N CB 0.294 38.821 38.487 0.066 0.000 0.970 523 N HN 0.447 nan 8.380 nan 0.000 0.467 524 I N 1.216 121.849 120.570 0.105 0.000 2.330 524 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 524 I C -0.410 175.698 176.117 -0.015 0.000 1.001 524 I CA -0.678 60.651 61.300 0.048 0.000 1.193 524 I CB 1.253 39.256 38.000 0.005 0.000 1.345 524 I HN -0.118 nan 8.210 nan 0.000 0.461 525 D N 6.817 127.201 120.400 -0.028 0.000 2.470 525 D HA 0.055 4.694 4.640 -0.000 0.000 0.226 525 D C 1.272 177.482 176.300 -0.150 0.000 1.196 525 D CA -0.264 53.687 54.000 -0.081 0.000 0.979 525 D CB 0.958 41.736 40.800 -0.038 0.000 1.059 525 D HN 0.398 nan 8.370 nan 0.000 0.515 526 V N 1.857 121.549 119.914 -0.370 0.000 2.828 526 V HA -0.228 3.892 4.120 -0.000 0.000 0.260 526 V C 1.951 177.954 176.094 -0.152 0.000 1.101 526 V CA 1.097 63.186 62.300 -0.352 0.000 1.123 526 V CB -0.613 30.637 31.823 -0.956 0.000 0.704 526 V HN 0.395 nan 8.190 nan 0.000 0.493 527 Q N 0.718 120.393 119.800 -0.209 0.000 2.172 527 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 527 Q C 2.416 178.252 176.000 -0.273 0.000 0.964 527 Q CA 1.895 57.528 55.803 -0.285 0.000 0.855 527 Q CB -0.254 28.365 28.738 -0.198 0.000 0.918 527 Q HN 0.753 nan 8.270 nan 0.000 0.444 528 A N 0.754 123.494 122.820 -0.133 0.000 1.861 528 A HA -0.047 4.272 4.320 -0.000 0.000 0.212 528 A C 0.898 178.459 177.584 -0.039 0.000 1.199 528 A CA 0.123 52.111 52.037 -0.083 0.000 0.613 528 A CB -0.276 18.696 19.000 -0.047 0.000 0.846 528 A HN 0.192 nan 8.150 nan 0.000 0.446 529 E N 1.373 121.570 120.200 -0.004 0.000 2.529 529 E HA -0.004 4.345 4.350 -0.000 0.000 0.259 529 E C -0.132 176.465 176.600 -0.005 0.000 0.966 529 E CA 0.320 56.702 56.400 -0.029 0.000 0.937 529 E CB 0.328 29.995 29.700 -0.054 0.000 0.923 529 E HN 0.358 nan 8.360 nan 0.000 0.468 530 D N 4.055 124.413 120.400 -0.069 0.000 2.355 530 D HA -0.064 4.576 4.640 -0.000 0.000 0.218 530 D C 1.207 177.402 176.300 -0.174 0.000 1.004 530 D CA 0.353 54.317 54.000 -0.060 0.000 0.880 530 D CB 0.214 40.972 40.800 -0.069 0.000 0.911 530 D HN 0.487 nan 8.370 nan 0.000 0.528 531 R N -0.207 120.117 120.500 -0.294 0.000 2.246 531 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 531 R C 0.950 177.083 176.300 -0.278 0.000 0.984 531 R CA 0.335 56.224 56.100 -0.350 0.000 1.015 531 R CB -0.420 29.605 30.300 -0.460 0.000 0.930 531 R HN 0.234 nan 8.270 nan 0.000 0.475 532 Y N 1.189 121.441 120.300 -0.080 0.000 2.625 532 Y HA 0.108 4.658 4.550 0.001 0.000 0.285 532 Y C 1.666 177.349 175.900 -0.361 0.000 1.168 532 Y CA -0.943 57.104 58.100 -0.088 0.000 1.250 532 Y CB 0.454 38.895 38.460 -0.032 0.000 1.130 532 Y HN -0.016 nan 8.280 nan 0.000 0.526 533 L N 0.174 121.071 121.223 -0.543 0.000 2.030 533 L HA -0.335 4.005 4.340 -0.000 0.000 0.222 533 L C 1.491 177.825 176.870 -0.894 0.000 1.082 533 L CA 2.197 56.319 54.840 -1.197 0.000 0.785 533 L CB -0.865 40.701 42.059 -0.821 0.000 0.895 533 L HN 0.367 nan 8.230 nan 0.000 0.439 534 Y N -1.314 118.824 120.300 -0.271 0.000 2.632 534 Y HA -0.018 4.532 4.550 -0.000 0.000 0.301 534 Y C 1.883 177.774 175.900 -0.014 0.000 1.172 534 Y CA -0.245 57.793 58.100 -0.103 0.000 1.328 534 Y CB 0.033 38.473 38.460 -0.034 0.000 1.016 534 Y HN 0.248 nan 8.280 nan 0.000 0.529 535 L N -1.339 119.955 121.223 0.119 0.000 2.640 535 L HA 0.015 4.355 4.340 -0.000 0.000 0.230 535 L C 1.547 178.550 176.870 0.221 0.000 1.123 535 L CA 0.216 55.163 54.840 0.177 0.000 0.900 535 L CB -0.276 41.866 42.059 0.139 0.000 1.146 535 L HN 0.436 nan 8.230 nan 0.000 0.484 536 H N -0.237 118.879 119.070 0.076 0.000 2.357 536 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 536 H C 2.175 177.538 175.328 0.058 0.000 1.082 536 H CA 1.352 57.424 56.048 0.041 0.000 1.342 536 H CB 0.263 30.044 29.762 0.031 0.000 1.389 536 H HN 0.348 nan 8.280 nan 0.000 0.511 537 S N 0.580 116.413 115.700 0.222 0.000 2.660 537 S HA 0.073 4.542 4.470 -0.000 0.000 0.223 537 S C 1.492 176.172 174.600 0.134 0.000 0.963 537 S CA 0.155 58.449 58.200 0.157 0.000 0.932 537 S CB 0.128 63.416 63.200 0.148 0.000 0.775 537 S HN 0.388 nan 8.310 nan 0.000 0.531 538 R N -0.209 120.376 120.500 0.141 0.000 2.470 538 R HA 0.295 4.635 4.340 -0.000 0.000 0.210 538 R C -0.566 175.804 176.300 0.117 0.000 0.873 538 R CA 0.069 56.247 56.100 0.131 0.000 1.015 538 R CB 0.427 30.820 30.300 0.157 0.000 1.348 538 R HN 0.249 nan 8.270 nan 0.000 0.650 539 V N 2.714 122.691 119.914 0.105 0.000 2.406 539 V HA 0.173 4.292 4.120 -0.000 0.000 0.272 539 V C -0.134 175.983 176.094 0.039 0.000 1.043 539 V CA -0.336 62.008 62.300 0.074 0.000 0.915 539 V CB 1.273 33.113 31.823 0.027 0.000 0.988 539 V HN 0.127 nan 8.190 nan 0.000 0.466 540 Q N 2.609 122.426 119.800 0.030 0.000 2.222 540 Q HA 0.611 4.951 4.340 -0.000 0.000 0.252 540 Q C -0.510 175.481 176.000 -0.015 0.000 0.926 540 Q CA -0.174 55.639 55.803 0.017 0.000 0.899 540 Q CB 1.695 30.434 28.738 0.001 0.000 1.250 540 Q HN 0.881 nan 8.270 nan 0.000 0.441 541 T N 2.423 117.012 114.554 0.058 0.000 2.886 541 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 541 T C -1.157 173.752 174.700 0.348 0.000 1.012 541 T CA -0.469 61.676 62.100 0.074 0.000 0.982 541 T CB 0.557 69.435 68.868 0.017 0.000 1.018 541 T HN 0.398 nan 8.240 nan 0.000 0.451 542 F N 1.449 121.245 119.950 -0.257 0.000 2.467 542 F HA 0.517 5.044 4.527 -0.001 0.000 0.336 542 F C 0.719 176.525 175.800 0.010 0.000 1.123 542 F CA -1.278 56.626 58.000 -0.161 0.000 0.964 542 F CB 1.902 40.686 39.000 -0.359 0.000 1.136 542 F HN 0.182 nan 8.300 nan 0.000 0.447 543 R N 3.398 124.023 120.500 0.209 0.000 2.205 543 R HA 0.279 4.619 4.340 -0.000 0.000 0.342 543 R C -1.116 175.382 176.300 0.331 0.000 1.058 543 R CA -0.402 55.820 56.100 0.203 0.000 0.904 543 R CB 0.284 30.620 30.300 0.059 0.000 1.089 543 R HN 0.421 nan 8.270 nan 0.000 0.471 544 F N 3.127 123.096 119.950 0.032 0.000 2.560 544 F HA 0.182 4.709 4.527 -0.001 0.000 0.338 544 F C 0.869 176.651 175.800 -0.031 0.000 1.201 544 F CA -0.488 57.506 58.000 -0.010 0.000 1.291 544 F CB 0.650 39.694 39.000 0.073 0.000 1.627 544 F HN 0.513 nan 8.300 nan 0.000 0.588 545 E N 0.124 120.350 120.200 0.043 0.000 2.512 545 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 545 E C 0.275 176.841 176.600 -0.058 0.000 1.083 545 E CA 0.309 56.709 56.400 -0.001 0.000 0.873 545 E CB 0.206 29.889 29.700 -0.028 0.000 0.897 545 E HN 0.399 nan 8.360 nan 0.000 0.514 546 Q N 0.572 120.302 119.800 -0.117 0.000 2.322 546 Q HA 0.317 4.656 4.340 -0.000 0.000 0.265 546 Q C -2.486 173.522 176.000 0.013 0.000 0.985 546 Q CA -2.767 52.939 55.803 -0.162 0.000 0.849 546 Q CB 1.320 29.776 28.738 -0.469 0.000 1.274 546 Q HN -0.109 nan 8.270 nan 0.000 0.449 547 P HA -0.105 nan 4.420 nan 0.000 0.255 547 P C 0.161 177.638 177.300 0.296 0.000 1.161 547 P CA 0.371 63.562 63.100 0.151 0.000 0.768 547 P CB 0.456 32.226 31.700 0.117 0.000 0.746 548 C N 3.059 122.509 119.300 0.249 0.000 3.096 548 C HA 0.215 4.674 4.460 -0.000 0.000 0.284 548 C C 1.560 176.669 174.990 0.198 0.000 1.379 548 C CA 1.515 60.692 59.018 0.264 0.000 1.686 548 C CB -1.192 26.688 27.740 0.234 0.000 2.129 548 C HN 0.661 nan 8.230 nan 0.000 0.586 549 T N 1.346 115.984 114.554 0.140 0.000 2.905 549 T HA 0.405 4.755 4.350 -0.000 0.000 0.299 549 T C -0.121 174.631 174.700 0.085 0.000 1.024 549 T CA 1.173 63.330 62.100 0.095 0.000 1.151 549 T CB -0.370 68.539 68.868 0.069 0.000 0.987 549 T HN 0.833 nan 8.240 nan 0.000 0.535 550 D N 1.453 121.889 120.400 0.059 0.000 2.588 550 D HA 0.725 5.365 4.640 -0.000 0.000 0.268 550 D C 1.393 177.710 176.300 0.028 0.000 1.176 550 D CA 0.544 54.571 54.000 0.045 0.000 1.080 550 D CB -0.341 40.473 40.800 0.024 0.000 1.186 550 D HN 0.796 nan 8.370 nan 0.000 0.619 551 E N -1.189 119.024 120.200 0.021 0.000 2.046 551 E HA 0.314 4.664 4.350 -0.000 0.000 0.190 551 E C 1.788 178.391 176.600 0.005 0.000 0.982 551 E CA 1.200 57.608 56.400 0.014 0.000 0.800 551 E CB -1.162 28.546 29.700 0.013 0.000 0.756 551 E HN 1.261 nan 8.360 nan 0.000 0.449 552 S N 0.927 116.625 115.700 -0.004 0.000 2.509 552 S HA 0.433 4.902 4.470 -0.000 0.000 0.287 552 S C 1.796 176.388 174.600 -0.012 0.000 1.248 552 S CA 0.256 58.449 58.200 -0.012 0.000 1.089 552 S CB -0.333 62.854 63.200 -0.022 0.000 0.900 552 S HN 0.858 nan 8.310 nan 0.000 0.496 553 G N 2.291 111.085 108.800 -0.009 0.000 2.830 553 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.230 553 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.230 553 G C 0.810 175.701 174.900 -0.014 0.000 1.172 553 G CA 1.488 46.583 45.100 -0.009 0.000 0.764 553 G HN 1.381 nan 8.290 nan 0.000 0.640 554 E N 0.610 120.796 120.200 -0.024 0.000 2.351 554 E HA 0.543 4.892 4.350 -0.000 0.000 0.266 554 E C 0.499 177.074 176.600 -0.042 0.000 1.031 554 E CA 0.610 56.989 56.400 -0.034 0.000 0.911 554 E CB -0.717 28.956 29.700 -0.044 0.000 0.986 554 E HN 1.125 nan 8.360 nan 0.000 0.446 555 Q N 3.534 123.313 119.800 -0.034 0.000 2.364 555 Q HA 0.332 4.672 4.340 -0.000 0.000 0.267 555 Q C -0.797 175.152 176.000 -0.083 0.000 0.999 555 Q CA -0.539 55.248 55.803 -0.027 0.000 0.886 555 Q CB -0.258 28.484 28.738 0.006 0.000 1.243 555 Q HN 0.654 nan 8.270 nan 0.000 0.415 556 P HA -0.105 nan 4.420 nan 0.000 0.217 556 P C -0.491 176.466 177.300 -0.572 0.000 1.148 556 P CA 1.056 63.933 63.100 -0.371 0.000 0.828 556 P CB 0.088 31.512 31.700 -0.459 0.000 0.783 557 F N -0.539 119.301 119.950 -0.183 0.000 2.492 557 F HA 0.568 5.094 4.527 -0.000 0.000 0.327 557 F C 0.558 176.217 175.800 -0.236 0.000 1.079 557 F CA -0.866 56.990 58.000 -0.239 0.000 0.967 557 F CB 1.285 40.072 39.000 -0.354 0.000 1.169 557 F HN -0.221 nan 8.300 nan 0.000 0.472 558 N N 2.300 120.964 118.700 -0.060 0.000 3.547 558 N HA 0.189 4.928 4.740 -0.000 0.000 0.203 558 N C -1.518 173.933 175.510 -0.098 0.000 1.410 558 N CA -0.166 52.829 53.050 -0.091 0.000 0.811 558 N CB 0.308 38.752 38.487 -0.072 0.000 1.665 558 N HN 0.337 nan 8.380 nan 0.000 0.686 559 I N 0.870 121.366 120.570 -0.124 0.000 3.138 559 I HA 0.384 4.553 4.170 -0.000 0.000 0.288 559 I C 1.343 177.442 176.117 -0.030 0.000 1.148 559 I CA 0.019 61.248 61.300 -0.118 0.000 1.315 559 I CB 0.646 38.539 38.000 -0.179 0.000 1.426 559 I HN 0.664 nan 8.210 nan 0.000 0.615 560 T N -1.789 112.768 114.554 0.006 0.000 2.841 560 T HA 0.294 4.643 4.350 -0.000 0.000 0.296 560 T C 0.498 175.321 174.700 0.206 0.000 1.166 560 T CA -0.706 61.437 62.100 0.072 0.000 1.007 560 T CB 1.965 70.853 68.868 0.035 0.000 1.253 560 T HN 0.494 nan 8.240 nan 0.000 0.511 561 D N 0.591 121.139 120.400 0.246 0.000 2.158 561 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 561 D C 2.307 178.822 176.300 0.359 0.000 0.995 561 D CA 1.811 56.073 54.000 0.438 0.000 0.846 561 D CB -0.580 40.471 40.800 0.417 0.000 0.941 561 D HN 0.740 nan 8.370 nan 0.000 0.456 562 A N 1.672 124.628 122.820 0.227 0.000 1.849 562 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 562 A C 1.897 179.579 177.584 0.164 0.000 1.202 562 A CA 2.452 54.600 52.037 0.185 0.000 0.629 562 A CB -0.931 18.141 19.000 0.119 0.000 0.834 562 A HN 0.134 nan 8.150 nan 0.000 0.447 563 D N -1.146 119.304 120.400 0.082 0.000 2.160 563 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 563 D C 1.581 177.911 176.300 0.051 0.000 1.003 563 D CA 1.913 55.916 54.000 0.005 0.000 0.846 563 D CB -0.472 40.226 40.800 -0.171 0.000 0.949 563 D HN 0.743 nan 8.370 nan 0.000 0.446 564 W N 1.289 122.590 121.300 0.000 0.000 2.331 564 W HA -0.142 4.518 4.660 -0.001 0.000 0.291 564 W C 2.445 178.910 176.519 -0.090 0.000 1.214 564 W CA 0.780 58.024 57.345 -0.168 0.000 1.228 564 W CB -0.096 28.974 29.460 -0.650 0.000 1.135 564 W HN -0.025 nan 8.180 nan 0.000 0.537 565 K N 0.215 120.737 120.400 0.203 0.000 2.009 565 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 565 K C 2.154 178.992 176.600 0.397 0.000 1.049 565 K CA 2.003 58.519 56.287 0.380 0.000 0.929 565 K CB -0.459 32.267 32.500 0.376 0.000 0.714 565 K HN -0.035 nan 8.250 nan 0.000 0.440 566 S N 0.798 116.697 115.700 0.331 0.000 2.365 566 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 566 S C 1.555 176.358 174.600 0.337 0.000 1.037 566 S CA 1.644 60.036 58.200 0.321 0.000 1.060 566 S CB -0.649 62.779 63.200 0.380 0.000 0.974 566 S HN 0.414 nan 8.310 nan 0.000 0.427 567 F N 1.444 121.553 119.950 0.265 0.000 2.039 567 F HA -0.314 4.213 4.527 -0.000 0.000 0.296 567 F C 1.921 177.793 175.800 0.120 0.000 1.119 567 F CA 1.975 60.090 58.000 0.192 0.000 1.211 567 F CB -0.594 38.497 39.000 0.151 0.000 0.956 567 F HN 0.156 nan 8.300 nan 0.000 0.496 568 F N -0.144 120.176 119.950 0.618 0.000 2.134 568 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 568 F C 2.268 178.331 175.800 0.438 0.000 1.097 568 F CA 1.618 59.945 58.000 0.545 0.000 1.264 568 F CB -1.100 38.283 39.000 0.640 0.000 1.001 568 F HN -0.150 nan 8.300 nan 0.000 0.479 569 V N -0.047 120.167 119.914 0.500 0.000 2.237 569 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 569 V C 2.430 178.612 176.094 0.147 0.000 1.046 569 V CA 2.068 64.547 62.300 0.298 0.000 1.007 569 V CB -0.634 31.300 31.823 0.185 0.000 0.638 569 V HN 0.220 nan 8.190 nan 0.000 0.445 570 R N -0.705 119.785 120.500 -0.016 0.000 2.237 570 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 570 R C 1.632 177.762 176.300 -0.284 0.000 1.080 570 R CA 0.887 56.850 56.100 -0.229 0.000 0.995 570 R CB -0.016 29.954 30.300 -0.551 0.000 0.875 570 R HN 0.465 nan 8.270 nan 0.000 0.462 571 L N -0.693 120.396 121.223 -0.225 0.000 2.808 571 L HA 0.046 4.386 4.340 -0.000 0.000 0.246 571 L C 1.538 178.389 176.870 -0.031 0.000 1.153 571 L CA -0.480 54.195 54.840 -0.274 0.000 0.956 571 L CB -0.054 41.622 42.059 -0.639 0.000 1.270 571 L HN 0.338 nan 8.230 nan 0.000 0.528 572 W N 1.799 123.074 121.300 -0.043 0.000 2.304 572 W HA -0.225 4.434 4.660 -0.000 0.000 0.315 572 W C 1.794 178.326 176.519 0.021 0.000 1.233 572 W CA 2.303 59.684 57.345 0.061 0.000 1.261 572 W CB -0.225 29.285 29.460 0.083 0.000 1.150 572 W HN 0.281 nan 8.180 nan 0.000 0.494 573 G N 0.468 109.406 108.800 0.231 0.000 2.440 573 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 573 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 573 G C 1.670 176.572 174.900 0.003 0.000 1.154 573 G CA 0.954 46.124 45.100 0.117 0.000 0.767 573 G HN 0.267 nan 8.290 nan 0.000 0.552 574 R N -0.273 120.202 120.500 -0.042 0.000 2.148 574 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 574 R C 1.999 178.250 176.300 -0.083 0.000 1.103 574 R CA 0.405 56.462 56.100 -0.072 0.000 0.983 574 R CB -0.270 29.963 30.300 -0.110 0.000 0.874 574 R HN 0.343 nan 8.270 nan 0.000 0.451 575 L N 0.964 122.122 121.223 -0.108 0.000 2.627 575 L HA 0.043 4.383 4.340 -0.000 0.000 0.232 575 L C 0.025 176.817 176.870 -0.131 0.000 1.150 575 L CA -0.106 54.669 54.840 -0.110 0.000 0.917 575 L CB -0.271 41.728 42.059 -0.099 0.000 1.104 575 L HN 0.137 nan 8.230 nan 0.000 0.445 576 D N 1.130 121.458 120.400 -0.120 0.000 2.689 576 D HA -0.205 4.434 4.640 -0.000 0.000 0.237 576 D C -0.223 175.981 176.300 -0.159 0.000 1.148 576 D CA 0.742 54.683 54.000 -0.098 0.000 0.656 576 D CB -0.843 39.923 40.800 -0.057 0.000 1.050 576 D HN 0.217 nan 8.370 nan 0.000 0.426 577 L N 0.000 121.027 121.223 -0.326 0.000 2.949 577 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 577 L CA 0.000 54.553 54.840 -0.477 0.000 0.813 577 L CB 0.000 41.240 42.059 -1.366 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502