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 3mfe_1_Z DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.727 174.700 0.044 0.000 1.109 302 T CA 0.000 62.127 62.100 0.044 0.000 1.349 302 T CB 0.000 68.904 68.868 0.061 0.000 0.612 303 I N 2.579 123.179 120.570 0.049 0.000 2.499 303 I HA 0.669 4.839 4.170 -0.000 0.000 0.288 303 I C -0.225 175.933 176.117 0.068 0.000 1.048 303 I CA -0.969 60.364 61.300 0.056 0.000 1.062 303 I CB 2.006 40.038 38.000 0.054 0.000 1.238 303 I HN 0.584 nan 8.210 nan 0.000 0.426 304 V N 2.816 122.776 119.914 0.076 0.000 2.919 304 V HA 1.049 5.169 4.120 -0.000 0.000 0.316 304 V C -0.485 175.672 176.094 0.104 0.000 1.077 304 V CA -0.647 61.706 62.300 0.088 0.000 0.977 304 V CB 1.766 33.638 31.823 0.081 0.000 1.039 304 V HN 0.858 nan 8.190 nan 0.000 0.441 305 A N 3.903 126.795 122.820 0.121 0.000 2.488 305 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 305 A C -1.170 176.509 177.584 0.159 0.000 1.045 305 A CA -0.489 51.631 52.037 0.139 0.000 0.703 305 A CB 1.521 20.601 19.000 0.134 0.000 1.271 305 A HN 2.203 nan 8.150 nan 0.000 0.400 306 L N -0.982 120.356 121.223 0.193 0.000 2.434 306 L HA 0.776 5.116 4.340 -0.000 0.000 0.260 306 L C -0.688 176.353 176.870 0.284 0.000 0.983 306 L CA -0.782 54.203 54.840 0.242 0.000 0.820 306 L CB 1.658 43.905 42.059 0.314 0.000 1.361 306 L HN 0.472 nan 8.230 nan 0.000 0.410 307 K N 1.791 122.363 120.400 0.286 0.000 2.205 307 K HA 0.567 4.887 4.320 -0.000 0.000 0.279 307 K C -1.332 175.479 176.600 0.351 0.000 1.027 307 K CA -0.456 55.966 56.287 0.225 0.000 0.932 307 K CB 1.111 33.702 32.500 0.150 0.000 1.032 307 K HN 0.722 nan 8.250 nan 0.000 0.466 308 Y N -0.086 120.315 120.300 0.167 0.000 2.633 308 Y HA 0.561 5.111 4.550 -0.000 0.000 0.339 308 Y C -2.891 173.060 175.900 0.084 0.000 1.045 308 Y CA -3.721 54.440 58.100 0.102 0.000 1.098 308 Y CB 0.382 38.889 38.460 0.077 0.000 1.296 308 Y HN 0.380 nan 8.280 nan 0.000 0.494 309 P HA 0.246 nan 4.420 nan 0.000 0.269 309 P C 0.506 177.867 177.300 0.103 0.000 1.252 309 P CA 1.839 65.011 63.100 0.120 0.000 0.780 309 P CB 0.627 32.404 31.700 0.128 0.000 0.829 310 G N 2.238 111.018 108.800 -0.033 0.000 2.176 310 G HA2 0.032 3.992 3.960 -0.000 0.000 0.232 310 G HA3 0.032 3.992 3.960 -0.000 0.000 0.232 310 G C 0.331 175.154 174.900 -0.128 0.000 0.986 310 G CA -0.325 44.785 45.100 0.017 0.000 0.643 310 G HN 0.927 nan 8.290 nan 0.000 0.522 311 G N -2.216 106.194 108.800 -0.650 0.000 2.428 311 G HA2 0.673 4.633 3.960 -0.000 0.000 0.305 311 G HA3 0.673 4.633 3.960 -0.000 0.000 0.305 311 G C -1.569 172.911 174.900 -0.699 0.000 1.260 311 G CA 0.416 45.118 45.100 -0.662 0.000 0.853 311 G HN 1.530 nan 8.290 nan 0.000 0.480 312 V N -1.036 118.720 119.914 -0.265 0.000 3.012 312 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 312 V C -1.266 174.990 176.094 0.271 0.000 1.166 312 V CA -0.608 61.726 62.300 0.056 0.000 0.974 312 V CB 1.901 33.773 31.823 0.082 0.000 1.040 312 V HN 1.477 nan 8.190 nan 0.000 0.428 313 V N 7.277 127.372 119.914 0.302 0.000 2.709 313 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 313 V C -0.785 175.418 176.094 0.180 0.000 1.062 313 V CA -0.508 61.941 62.300 0.249 0.000 0.901 313 V CB 1.867 33.835 31.823 0.242 0.000 1.003 313 V HN 1.011 nan 8.190 nan 0.000 0.425 314 M N 6.279 125.964 119.600 0.142 0.000 2.327 314 M HA 0.881 5.361 4.480 -0.000 0.000 0.298 314 M C -1.006 175.348 176.300 0.090 0.000 1.065 314 M CA -0.369 55.003 55.300 0.119 0.000 0.916 314 M CB 1.815 34.487 32.600 0.121 0.000 1.630 314 M HN 0.926 nan 8.290 nan 0.000 0.442 315 A N 2.978 125.847 122.820 0.082 0.000 2.475 315 A HA 0.983 5.303 4.320 -0.000 0.000 0.301 315 A C -0.860 176.758 177.584 0.056 0.000 1.059 315 A CA -0.480 51.595 52.037 0.063 0.000 0.710 315 A CB 1.919 20.960 19.000 0.068 0.000 1.288 315 A HN 0.953 nan 8.150 nan 0.000 0.408 316 G N 0.620 109.444 108.800 0.040 0.000 2.659 316 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 316 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 316 G C -1.001 173.917 174.900 0.030 0.000 1.369 316 G CA -0.233 44.887 45.100 0.034 0.000 0.937 316 G HN 0.895 nan 8.290 nan 0.000 0.485 317 D N -0.537 119.880 120.400 0.029 0.000 2.447 317 D HA 0.244 4.884 4.640 -0.000 0.000 0.265 317 D C 0.096 176.401 176.300 0.009 0.000 1.250 317 D CA -0.541 53.472 54.000 0.022 0.000 1.046 317 D CB 1.369 42.178 40.800 0.016 0.000 1.095 317 D HN 0.242 nan 8.370 nan 0.000 0.555 318 R N -0.805 119.694 120.500 -0.001 0.000 2.476 318 R HA 0.155 4.495 4.340 -0.000 0.000 0.276 318 R C 0.703 176.997 176.300 -0.009 0.000 0.941 318 R CA -0.440 55.656 56.100 -0.006 0.000 1.088 318 R CB -0.018 30.272 30.300 -0.016 0.000 1.216 318 R HN 0.467 nan 8.270 nan 0.000 0.533 319 R N 1.035 121.529 120.500 -0.011 0.000 2.531 319 R HA 0.255 4.595 4.340 -0.000 0.000 0.273 319 R C -0.608 175.690 176.300 -0.003 0.000 1.070 319 R CA 0.169 56.262 56.100 -0.013 0.000 1.112 319 R CB 0.860 31.149 30.300 -0.019 0.000 1.049 319 R HN -0.054 nan 8.270 nan 0.000 0.508 320 S N 1.573 117.270 115.700 -0.004 0.000 2.619 320 S HA 0.410 4.880 4.470 -0.000 0.000 0.280 320 S C -1.361 173.238 174.600 -0.003 0.000 1.150 320 S CA -0.621 57.579 58.200 0.001 0.000 0.978 320 S CB 1.399 64.603 63.200 0.006 0.000 1.041 320 S HN 0.726 nan 8.310 nan 0.000 0.485 321 T N 2.006 116.559 114.554 -0.002 0.000 2.893 321 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 321 T C -0.731 173.968 174.700 -0.001 0.000 1.028 321 T CA -0.760 61.338 62.100 -0.003 0.000 0.995 321 T CB 1.739 70.604 68.868 -0.004 0.000 1.051 321 T HN 0.466 nan 8.240 nan 0.000 0.470 322 Q N 1.180 120.979 119.800 -0.002 0.000 2.644 322 Q HA 0.542 4.882 4.340 -0.000 0.000 0.245 322 Q C 0.915 176.914 176.000 -0.002 0.000 1.064 322 Q CA 0.930 56.733 55.803 -0.001 0.000 0.860 322 Q CB 0.001 28.739 28.738 -0.001 0.000 1.145 322 Q HN 1.323 nan 8.270 nan 0.000 0.515 323 G N 2.324 111.123 108.800 -0.001 0.000 2.652 323 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.278 323 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.278 323 G C 0.721 175.619 174.900 -0.002 0.000 1.263 323 G CA 0.268 45.367 45.100 -0.001 0.000 0.966 323 G HN 0.514 nan 8.290 nan 0.000 0.544 324 N N 0.799 119.497 118.700 -0.004 0.000 2.388 324 N HA 0.207 4.947 4.740 -0.000 0.000 0.176 324 N C 1.193 176.698 175.510 -0.008 0.000 1.062 324 N CA 0.436 53.482 53.050 -0.006 0.000 0.895 324 N CB -0.033 38.450 38.487 -0.006 0.000 1.018 324 N HN 0.574 nan 8.380 nan 0.000 0.456 325 M N 1.238 120.833 119.600 -0.007 0.000 2.219 325 M HA 0.172 4.652 4.480 -0.000 0.000 0.353 325 M C 0.086 176.381 176.300 -0.009 0.000 1.304 325 M CA 0.161 55.456 55.300 -0.008 0.000 1.115 325 M CB 1.044 33.641 32.600 -0.006 0.000 1.664 325 M HN -0.148 nan 8.290 nan 0.000 0.459 326 I N 2.808 123.371 120.570 -0.012 0.000 2.436 326 I HA -0.032 4.138 4.170 -0.000 0.000 0.289 326 I C 1.134 177.245 176.117 -0.010 0.000 1.083 326 I CA 0.123 61.415 61.300 -0.013 0.000 1.372 326 I CB 0.761 38.749 38.000 -0.019 0.000 1.408 326 I HN 0.851 nan 8.210 nan 0.000 0.516 327 S N 3.586 119.282 115.700 -0.007 0.000 2.511 327 S HA 0.324 4.794 4.470 -0.000 0.000 0.214 327 S C 0.603 175.202 174.600 -0.002 0.000 0.997 327 S CA -0.058 58.140 58.200 -0.003 0.000 0.908 327 S CB 0.606 63.806 63.200 -0.000 0.000 0.803 327 S HN 0.718 nan 8.310 nan 0.000 0.504 328 G N 0.090 108.888 108.800 -0.004 0.000 2.742 328 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 328 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 328 G C -0.393 174.501 174.900 -0.010 0.000 1.436 328 G CA -0.935 44.164 45.100 -0.002 0.000 0.928 328 G HN 0.102 nan 8.290 nan 0.000 0.520 329 R N -0.374 120.119 120.500 -0.012 0.000 2.521 329 R HA 0.164 4.504 4.340 -0.000 0.000 0.289 329 R C 0.229 176.514 176.300 -0.024 0.000 0.936 329 R CA 0.651 56.736 56.100 -0.025 0.000 1.089 329 R CB 0.989 31.268 30.300 -0.034 0.000 1.348 329 R HN 0.627 nan 8.270 nan 0.000 0.536 330 D N -0.553 119.843 120.400 -0.008 0.000 2.535 330 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 330 D C -0.185 176.123 176.300 0.014 0.000 1.238 330 D CA -0.279 53.722 54.000 0.001 0.000 0.824 330 D CB 0.599 41.403 40.800 0.008 0.000 1.045 330 D HN -0.241 nan 8.370 nan 0.000 0.500 331 V N 1.081 121.003 119.914 0.014 0.000 2.585 331 V HA 0.105 4.225 4.120 -0.000 0.000 0.296 331 V C 0.622 176.728 176.094 0.019 0.000 1.035 331 V CA -0.207 62.109 62.300 0.028 0.000 1.084 331 V CB 0.718 32.557 31.823 0.027 0.000 0.953 331 V HN 0.248 nan 8.190 nan 0.000 0.483 332 R N 3.702 124.221 120.500 0.031 0.000 2.294 332 R HA 0.402 4.742 4.340 -0.000 0.000 0.319 332 R C 0.477 176.755 176.300 -0.036 0.000 0.984 332 R CA -0.424 55.644 56.100 -0.053 0.000 0.861 332 R CB 0.769 31.000 30.300 -0.114 0.000 1.104 332 R HN 0.688 nan 8.270 nan 0.000 0.451 333 K N 1.864 122.215 120.400 -0.083 0.000 2.425 333 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 333 K C -0.434 176.159 176.600 -0.011 0.000 1.128 333 K CA 0.055 56.350 56.287 0.013 0.000 1.000 333 K CB 1.350 33.865 32.500 0.025 0.000 0.961 333 K HN 0.232 nan 8.250 nan 0.000 0.555 334 V N 1.903 121.710 119.914 -0.180 0.000 2.398 334 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 334 V C -1.073 174.819 176.094 -0.337 0.000 1.026 334 V CA -0.743 61.486 62.300 -0.119 0.000 0.868 334 V CB 0.642 32.433 31.823 -0.054 0.000 0.982 334 V HN 0.038 nan 8.190 nan 0.000 0.443 335 Y N 3.202 123.554 120.300 0.088 0.000 2.477 335 Y HA 0.569 5.119 4.550 -0.000 0.000 0.347 335 Y C 0.156 176.115 175.900 0.098 0.000 0.981 335 Y CA -0.865 57.287 58.100 0.086 0.000 1.033 335 Y CB 1.911 40.425 38.460 0.089 0.000 1.245 335 Y HN 0.468 nan 8.280 nan 0.000 0.455 336 I N 2.682 123.394 120.570 0.238 0.000 2.452 336 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 336 I C 0.949 177.168 176.117 0.169 0.000 1.079 336 I CA 0.374 61.771 61.300 0.162 0.000 1.387 336 I CB 0.989 39.049 38.000 0.100 0.000 1.404 336 I HN 0.858 nan 8.210 nan 0.000 0.522 337 T N 0.310 114.963 114.554 0.164 0.000 3.037 337 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 337 T C 0.144 174.859 174.700 0.025 0.000 1.073 337 T CA 0.030 62.205 62.100 0.125 0.000 1.091 337 T CB 0.022 69.034 68.868 0.239 0.000 0.935 337 T HN 0.738 nan 8.240 nan 0.000 0.488 338 D N -0.600 119.825 120.400 0.042 0.000 2.779 338 D HA 0.157 4.797 4.640 -0.000 0.000 0.331 338 D C -0.402 175.900 176.300 0.005 0.000 1.331 338 D CA -0.579 53.431 54.000 0.016 0.000 0.866 338 D CB 0.195 40.999 40.800 0.006 0.000 1.409 338 D HN -0.232 nan 8.370 nan 0.000 0.486 339 D N -1.122 119.260 120.400 -0.031 0.000 2.182 339 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 339 D C 0.413 176.439 176.300 -0.456 0.000 0.986 339 D CA 1.521 55.386 54.000 -0.225 0.000 0.847 339 D CB -0.005 40.651 40.800 -0.240 0.000 0.942 339 D HN 0.372 nan 8.370 nan 0.000 0.467 340 Y N -0.825 119.519 120.300 0.073 0.000 2.641 340 Y HA 0.177 4.727 4.550 -0.000 0.000 0.248 340 Y C 0.432 176.428 175.900 0.160 0.000 1.170 340 Y CA -0.331 57.833 58.100 0.106 0.000 1.201 340 Y CB 0.708 39.236 38.460 0.114 0.000 1.232 340 Y HN -0.193 nan 8.280 nan 0.000 0.537 341 T N -1.715 112.984 114.554 0.242 0.000 2.896 341 T HA 0.919 5.269 4.350 -0.000 0.000 0.297 341 T C -0.777 174.058 174.700 0.224 0.000 1.108 341 T CA -0.899 61.368 62.100 0.279 0.000 1.004 341 T CB 2.305 71.374 68.868 0.335 0.000 1.159 341 T HN 0.058 nan 8.240 nan 0.000 0.499 342 A N 1.484 124.452 122.820 0.247 0.000 2.520 342 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 342 A C -0.119 177.606 177.584 0.235 0.000 1.051 342 A CA -0.767 51.402 52.037 0.221 0.000 0.690 342 A CB 1.521 20.622 19.000 0.169 0.000 1.281 342 A HN 1.506 nan 8.150 nan 0.000 0.402 343 T N -0.627 114.070 114.554 0.239 0.000 2.856 343 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 343 T C 0.038 174.845 174.700 0.179 0.000 1.008 343 T CA -0.124 62.096 62.100 0.201 0.000 0.997 343 T CB 1.781 70.758 68.868 0.182 0.000 0.992 343 T HN 1.636 nan 8.240 nan 0.000 0.454 344 G N 2.072 110.950 108.800 0.130 0.000 2.544 344 G HA2 0.639 4.599 3.960 -0.000 0.000 0.313 344 G HA3 0.639 4.599 3.960 -0.000 0.000 0.313 344 G C -1.178 173.754 174.900 0.054 0.000 1.316 344 G CA -0.816 44.342 45.100 0.097 0.000 0.944 344 G HN 0.750 nan 8.290 nan 0.000 0.489 345 I N 1.544 122.133 120.570 0.031 0.000 2.433 345 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 345 I C 0.675 176.769 176.117 -0.038 0.000 1.001 345 I CA -0.763 60.502 61.300 -0.059 0.000 1.119 345 I CB 2.282 40.186 38.000 -0.160 0.000 1.289 345 I HN 0.573 nan 8.210 nan 0.000 0.438 346 A N 4.789 127.577 122.820 -0.054 0.000 2.545 346 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 346 A C 0.590 178.152 177.584 -0.038 0.000 1.340 346 A CA 0.788 52.807 52.037 -0.029 0.000 1.016 346 A CB -1.007 17.980 19.000 -0.022 0.000 1.122 346 A HN 1.024 nan 8.150 nan 0.000 0.537 347 G N 0.954 109.744 108.800 -0.016 0.000 2.392 347 G HA2 0.484 4.444 3.960 -0.000 0.000 0.260 347 G HA3 0.484 4.444 3.960 -0.000 0.000 0.260 347 G C -0.048 174.856 174.900 0.007 0.000 1.226 347 G CA 0.183 45.275 45.100 -0.013 0.000 0.913 347 G HN 1.136 nan 8.290 nan 0.000 0.483 348 T N -0.875 113.685 114.554 0.010 0.000 2.732 348 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 348 T C 1.882 176.609 174.700 0.045 0.000 0.993 348 T CA 1.011 63.124 62.100 0.023 0.000 0.966 348 T CB 1.140 70.019 68.868 0.019 0.000 1.047 348 T HN 1.710 nan 8.240 nan 0.000 0.527 349 A N 0.343 123.195 122.820 0.053 0.000 1.933 349 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 349 A C 2.549 180.183 177.584 0.084 0.000 1.175 349 A CA 1.711 53.798 52.037 0.082 0.000 0.628 349 A CB -1.470 17.573 19.000 0.071 0.000 0.814 349 A HN 1.114 nan 8.150 nan 0.000 0.444 350 A N -0.769 122.083 122.820 0.053 0.000 1.878 350 A HA 0.130 4.450 4.320 -0.000 0.000 0.213 350 A C 2.117 179.731 177.584 0.049 0.000 1.192 350 A CA 1.317 53.379 52.037 0.041 0.000 0.619 350 A CB -0.879 18.139 19.000 0.030 0.000 0.837 350 A HN 0.369 nan 8.150 nan 0.000 0.446 351 V N 0.169 120.111 119.914 0.045 0.000 2.546 351 V HA -0.273 3.847 4.120 -0.000 0.000 0.254 351 V C 2.868 178.996 176.094 0.056 0.000 1.076 351 V CA 1.985 64.310 62.300 0.042 0.000 1.087 351 V CB -1.111 30.711 31.823 -0.001 0.000 0.674 351 V HN 0.615 nan 8.190 nan 0.000 0.470 352 A N -0.938 121.927 122.820 0.075 0.000 1.878 352 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 352 A C 2.331 179.998 177.584 0.138 0.000 1.192 352 A CA 1.494 53.612 52.037 0.136 0.000 0.619 352 A CB -0.492 18.621 19.000 0.188 0.000 0.837 352 A HN 0.284 nan 8.150 nan 0.000 0.446 353 V N -0.225 119.711 119.914 0.037 0.000 2.719 353 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 353 V C 2.256 178.260 176.094 -0.149 0.000 1.065 353 V CA 2.453 64.598 62.300 -0.258 0.000 1.086 353 V CB -0.047 31.638 31.823 -0.230 0.000 0.700 353 V HN 0.687 nan 8.190 nan 0.000 0.467 354 E N -0.780 119.412 120.200 -0.012 0.000 2.122 354 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 354 E C 1.806 178.445 176.600 0.064 0.000 0.977 354 E CA 1.060 57.468 56.400 0.014 0.000 0.820 354 E CB -0.230 29.493 29.700 0.038 0.000 0.770 354 E HN 0.612 nan 8.360 nan 0.000 0.462 355 F N 0.372 120.293 119.950 -0.049 0.000 2.146 355 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 355 F C 2.047 177.838 175.800 -0.015 0.000 1.096 355 F CA 1.367 59.342 58.000 -0.042 0.000 1.275 355 F CB -0.342 38.626 39.000 -0.053 0.000 1.008 355 F HN 0.103 nan 8.300 nan 0.000 0.480 356 A N -0.157 122.778 122.820 0.193 0.000 1.898 356 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 356 A C 2.293 179.902 177.584 0.041 0.000 1.181 356 A CA 1.604 53.724 52.037 0.139 0.000 0.620 356 A CB -0.742 18.306 19.000 0.081 0.000 0.819 356 A HN 0.376 nan 8.150 nan 0.000 0.442 357 R N -1.000 119.467 120.500 -0.055 0.000 2.081 357 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 357 R C 2.021 178.292 176.300 -0.047 0.000 1.131 357 R CA 1.618 57.675 56.100 -0.071 0.000 0.960 357 R CB -0.337 29.907 30.300 -0.094 0.000 0.856 357 R HN 0.448 nan 8.270 nan 0.000 0.436 358 L N -0.225 120.963 121.223 -0.058 0.000 2.109 358 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 358 L C 1.904 178.745 176.870 -0.048 0.000 1.086 358 L CA 1.649 56.438 54.840 -0.086 0.000 0.760 358 L CB -0.739 41.228 42.059 -0.153 0.000 0.910 358 L HN 0.194 nan 8.230 nan 0.000 0.437 359 Y N 0.208 120.398 120.300 -0.184 0.000 2.242 359 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 359 Y C 2.348 178.205 175.900 -0.072 0.000 1.137 359 Y CA 1.248 59.257 58.100 -0.152 0.000 1.181 359 Y CB -0.605 37.771 38.460 -0.140 0.000 0.989 359 Y HN 0.238 nan 8.280 nan 0.000 0.527 360 A N -0.765 122.014 122.820 -0.069 0.000 1.902 360 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 360 A C 2.372 179.891 177.584 -0.107 0.000 1.181 360 A CA 1.936 53.902 52.037 -0.119 0.000 0.623 360 A CB -1.269 17.713 19.000 -0.031 0.000 0.818 360 A HN 0.294 nan 8.150 nan 0.000 0.443 361 V N 0.019 119.890 119.914 -0.071 0.000 2.343 361 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 361 V C 2.509 178.580 176.094 -0.037 0.000 1.051 361 V CA 2.124 64.396 62.300 -0.046 0.000 1.036 361 V CB -0.643 31.147 31.823 -0.054 0.000 0.654 361 V HN 0.599 nan 8.190 nan 0.000 0.451 362 E N -0.400 119.751 120.200 -0.082 0.000 2.077 362 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 362 E C 2.181 178.764 176.600 -0.029 0.000 0.989 362 E CA 1.128 57.494 56.400 -0.057 0.000 0.800 362 E CB -0.053 29.605 29.700 -0.071 0.000 0.746 362 E HN 0.329 nan 8.360 nan 0.000 0.452 363 L N 1.062 122.182 121.223 -0.171 0.000 2.005 363 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 363 L C 2.305 179.176 176.870 0.001 0.000 1.072 363 L CA 1.735 56.480 54.840 -0.158 0.000 0.744 363 L CB -0.747 41.118 42.059 -0.323 0.000 0.895 363 L HN 0.121 nan 8.230 nan 0.000 0.433 364 E N -1.984 118.216 120.200 0.001 0.000 2.347 364 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 364 E C 2.067 178.713 176.600 0.077 0.000 1.008 364 E CA 0.538 56.960 56.400 0.037 0.000 0.852 364 E CB 0.067 29.776 29.700 0.016 0.000 0.783 364 E HN 0.558 nan 8.360 nan 0.000 0.505 365 H N -1.007 118.068 119.070 0.008 0.000 2.357 365 H HA -0.161 4.395 4.556 -0.000 0.000 0.301 365 H C 1.647 177.002 175.328 0.044 0.000 1.082 365 H CA 2.032 58.090 56.048 0.016 0.000 1.342 365 H CB -0.221 29.548 29.762 0.011 0.000 1.389 365 H HN 0.278 nan 8.280 nan 0.000 0.511 366 Y N 1.082 121.377 120.300 -0.008 0.000 2.200 366 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 366 Y C 2.656 178.516 175.900 -0.066 0.000 1.137 366 Y CA 1.925 59.994 58.100 -0.052 0.000 1.163 366 Y CB -0.101 38.354 38.460 -0.008 0.000 0.988 366 Y HN 0.432 nan 8.280 nan 0.000 0.518 367 E N 0.229 120.495 120.200 0.110 0.000 2.077 367 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 367 E C 1.973 178.533 176.600 -0.066 0.000 0.989 367 E CA 1.383 57.808 56.400 0.041 0.000 0.800 367 E CB -0.086 29.659 29.700 0.074 0.000 0.746 367 E HN 0.461 nan 8.360 nan 0.000 0.452 368 K N 0.134 120.481 120.400 -0.089 0.000 2.103 368 K HA -0.055 4.264 4.320 -0.000 0.000 0.204 368 K C 2.317 178.810 176.600 -0.179 0.000 1.052 368 K CA 0.882 57.100 56.287 -0.115 0.000 0.945 368 K CB -0.003 32.436 32.500 -0.101 0.000 0.722 368 K HN 0.218 nan 8.250 nan 0.000 0.443 369 L N 0.881 121.937 121.223 -0.277 0.000 2.072 369 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 369 L C 1.775 178.474 176.870 -0.284 0.000 1.079 369 L CA 1.115 55.775 54.840 -0.300 0.000 0.752 369 L CB -0.043 41.785 42.059 -0.384 0.000 0.906 369 L HN 0.135 nan 8.230 nan 0.000 0.436 370 E N -0.792 119.178 120.200 -0.384 0.000 2.498 370 E HA 0.135 4.485 4.350 -0.000 0.000 0.203 370 E C 1.458 177.940 176.600 -0.196 0.000 1.013 370 E CA 0.760 56.948 56.400 -0.353 0.000 0.927 370 E CB 0.943 30.263 29.700 -0.633 0.000 1.012 370 E HN 0.438 nan 8.360 nan 0.000 0.482 371 G N 1.470 110.184 108.800 -0.143 0.000 2.205 371 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 371 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 371 G C 0.482 175.374 174.900 -0.014 0.000 0.980 371 G CA 0.655 45.717 45.100 -0.064 0.000 0.632 371 G HN 0.398 nan 8.290 nan 0.000 0.533 372 V N -3.492 116.425 119.914 0.005 0.000 3.007 372 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 372 V C -2.737 173.464 176.094 0.177 0.000 1.120 372 V CA -2.581 59.772 62.300 0.088 0.000 0.980 372 V CB 2.242 34.126 31.823 0.102 0.000 1.033 372 V HN 0.013 nan 8.190 nan 0.000 0.429 373 P HA 0.356 nan 4.420 nan 0.000 0.274 373 P C -0.602 176.828 177.300 0.216 0.000 1.237 373 P CA -0.369 62.855 63.100 0.206 0.000 0.793 373 P CB 0.461 32.248 31.700 0.145 0.000 0.977 374 L N 1.812 123.086 121.223 0.084 0.000 2.467 374 L HA 0.166 4.506 4.340 -0.000 0.000 0.270 374 L C 0.858 177.728 176.870 0.000 0.000 1.205 374 L CA 0.565 55.325 54.840 -0.133 0.000 0.828 374 L CB -0.433 41.408 42.059 -0.364 0.000 1.101 374 L HN 0.491 nan 8.230 nan 0.000 0.479 375 T N -0.055 114.499 114.554 0.001 0.000 2.813 375 T HA 0.050 4.400 4.350 -0.000 0.000 0.297 375 T C 1.122 175.859 174.700 0.062 0.000 1.036 375 T CA -0.194 61.961 62.100 0.091 0.000 1.044 375 T CB 0.141 69.055 68.868 0.076 0.000 0.993 375 T HN 0.417 nan 8.240 nan 0.000 0.535 376 F N 1.477 121.414 119.950 -0.023 0.000 2.171 376 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 376 F C 2.552 178.307 175.800 -0.074 0.000 1.090 376 F CA 1.443 59.419 58.000 -0.041 0.000 1.293 376 F CB -1.027 37.945 39.000 -0.047 0.000 1.013 376 F HN 0.748 nan 8.300 nan 0.000 0.486 377 A N 0.108 122.881 122.820 -0.078 0.000 1.933 377 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 377 A C 2.516 179.922 177.584 -0.296 0.000 1.175 377 A CA 1.660 53.559 52.037 -0.229 0.000 0.628 377 A CB -1.772 17.165 19.000 -0.106 0.000 0.814 377 A HN 0.485 nan 8.150 nan 0.000 0.444 378 G N -0.417 108.258 108.800 -0.209 0.000 2.422 378 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.218 378 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.218 378 G C 1.656 176.410 174.900 -0.242 0.000 1.146 378 G CA 1.053 46.019 45.100 -0.224 0.000 0.769 378 G HN 0.587 nan 8.290 nan 0.000 0.547 379 K N -0.194 120.051 120.400 -0.259 0.000 2.097 379 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 379 K C 2.363 178.864 176.600 -0.165 0.000 1.050 379 K CA 0.631 56.809 56.287 -0.182 0.000 0.938 379 K CB -0.156 32.226 32.500 -0.196 0.000 0.718 379 K HN 0.320 nan 8.250 nan 0.000 0.442 380 I N 1.195 121.518 120.570 -0.413 0.000 2.202 380 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 380 I C 2.175 178.107 176.117 -0.308 0.000 1.091 380 I CA 1.050 62.108 61.300 -0.404 0.000 1.368 380 I CB -0.289 37.265 38.000 -0.743 0.000 1.058 380 I HN 0.179 nan 8.210 nan 0.000 0.410 381 N N 0.872 119.363 118.700 -0.348 0.000 2.149 381 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 381 N C 1.951 177.404 175.510 -0.094 0.000 1.019 381 N CA 1.314 54.232 53.050 -0.220 0.000 0.857 381 N CB 0.040 38.420 38.487 -0.178 0.000 0.997 381 N HN 0.087 nan 8.380 nan 0.000 0.426 382 R N -0.154 120.303 120.500 -0.073 0.000 2.092 382 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 382 R C 1.869 178.154 176.300 -0.025 0.000 1.119 382 R CA 0.553 56.647 56.100 -0.009 0.000 0.970 382 R CB -0.956 29.368 30.300 0.040 0.000 0.864 382 R HN 0.302 nan 8.270 nan 0.000 0.440 383 L N 0.853 122.020 121.223 -0.093 0.000 2.109 383 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 383 L C 2.192 178.843 176.870 -0.364 0.000 1.086 383 L CA 1.648 56.230 54.840 -0.432 0.000 0.760 383 L CB -0.661 40.949 42.059 -0.748 0.000 0.910 383 L HN 0.104 nan 8.230 nan 0.000 0.437 384 A N -0.539 122.239 122.820 -0.071 0.000 1.930 384 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 384 A C 2.255 179.887 177.584 0.081 0.000 1.175 384 A CA 1.872 54.015 52.037 0.177 0.000 0.627 384 A CB -0.724 18.501 19.000 0.376 0.000 0.815 384 A HN 0.475 nan 8.150 nan 0.000 0.443 385 I N -1.159 119.421 120.570 0.016 0.000 2.353 385 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 385 I C 2.722 178.821 176.117 -0.031 0.000 1.119 385 I CA 1.201 62.506 61.300 0.008 0.000 1.417 385 I CB -0.222 37.777 38.000 -0.002 0.000 1.078 385 I HN 0.338 nan 8.210 nan 0.000 0.421 386 M N -0.062 119.477 119.600 -0.102 0.000 2.117 386 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 386 M C 2.322 178.582 176.300 -0.067 0.000 1.065 386 M CA 1.663 56.855 55.300 -0.179 0.000 1.114 386 M CB -0.091 32.270 32.600 -0.398 0.000 1.361 386 M HN 0.098 nan 8.290 nan 0.000 0.408 387 V N -0.510 119.412 119.914 0.012 0.000 2.358 387 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 387 V C 2.213 178.367 176.094 0.100 0.000 1.047 387 V CA 1.699 64.082 62.300 0.138 0.000 1.035 387 V CB -0.779 31.075 31.823 0.053 0.000 0.658 387 V HN 0.455 nan 8.190 nan 0.000 0.452 388 R N 0.415 120.962 120.500 0.078 0.000 2.115 388 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 388 R C 2.127 178.457 176.300 0.050 0.000 1.111 388 R CA 1.273 57.416 56.100 0.073 0.000 0.976 388 R CB -0.490 29.857 30.300 0.078 0.000 0.870 388 R HN 0.556 nan 8.270 nan 0.000 0.445 389 G N -0.668 108.152 108.800 0.033 0.000 2.848 389 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.208 389 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.208 389 G C 0.772 175.691 174.900 0.031 0.000 1.152 389 G CA 0.064 45.175 45.100 0.019 0.000 0.789 389 G HN 0.328 nan 8.290 nan 0.000 0.531 390 N N 0.048 118.782 118.700 0.058 0.000 2.238 390 N HA 0.073 4.813 4.740 -0.000 0.000 0.235 390 N C 1.369 176.912 175.510 0.055 0.000 1.209 390 N CA -0.305 52.788 53.050 0.072 0.000 0.879 390 N CB 0.481 39.051 38.487 0.139 0.000 1.136 390 N HN 0.173 nan 8.380 nan 0.000 0.517 391 L N 1.231 122.482 121.223 0.046 0.000 2.156 391 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 391 L C 2.192 179.078 176.870 0.027 0.000 1.095 391 L CA 1.421 56.283 54.840 0.037 0.000 0.770 391 L CB -0.412 41.670 42.059 0.038 0.000 0.914 391 L HN 0.113 nan 8.230 nan 0.000 0.439 392 A N -0.576 122.259 122.820 0.025 0.000 1.930 392 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 392 A C 2.336 179.930 177.584 0.018 0.000 1.175 392 A CA 1.350 53.398 52.037 0.019 0.000 0.627 392 A CB -0.859 18.151 19.000 0.017 0.000 0.815 392 A HN 0.494 nan 8.150 nan 0.000 0.443 393 A N -0.755 122.078 122.820 0.023 0.000 2.123 393 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 393 A C 2.154 179.749 177.584 0.018 0.000 1.152 393 A CA 1.218 53.267 52.037 0.021 0.000 0.728 393 A CB -0.490 18.528 19.000 0.029 0.000 0.814 393 A HN 0.886 nan 8.150 nan 0.000 0.464 394 A N -0.964 121.867 122.820 0.019 0.000 2.169 394 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 394 A C 1.839 179.428 177.584 0.008 0.000 1.153 394 A CA 0.896 52.940 52.037 0.012 0.000 0.756 394 A CB -0.313 18.695 19.000 0.014 0.000 0.813 394 A HN 0.384 nan 8.150 nan 0.000 0.471 395 M N -1.181 118.425 119.600 0.010 0.000 2.492 395 M HA 0.016 4.496 4.480 -0.000 0.000 0.262 395 M C 1.904 178.207 176.300 0.006 0.000 1.090 395 M CA 1.051 56.355 55.300 0.007 0.000 1.110 395 M CB -0.946 31.659 32.600 0.008 0.000 1.407 395 M HN 0.417 nan 8.290 nan 0.000 0.470 396 Q N -0.008 119.796 119.800 0.006 0.000 2.123 396 Q HA 0.102 4.442 4.340 -0.000 0.000 0.196 396 Q C 1.495 177.497 176.000 0.003 0.000 0.958 396 Q CA 1.887 57.693 55.803 0.005 0.000 0.841 396 Q CB 0.219 28.961 28.738 0.007 0.000 0.915 396 Q HN 0.635 nan 8.270 nan 0.000 0.455 397 G N -1.837 106.965 108.800 0.002 0.000 2.902 397 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 397 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 397 G C -0.434 174.464 174.900 -0.003 0.000 0.976 397 G CA -0.300 44.799 45.100 -0.001 0.000 0.794 397 G HN 0.107 nan 8.290 nan 0.000 0.557 398 L N 2.120 123.343 121.223 -0.000 0.000 2.672 398 L HA 0.485 4.825 4.340 -0.000 0.000 0.238 398 L C 0.629 177.492 176.870 -0.012 0.000 1.392 398 L CA -0.115 54.724 54.840 -0.002 0.000 1.238 398 L CB 0.152 42.217 42.059 0.010 0.000 1.548 398 L HN 0.306 nan 8.230 nan 0.000 0.423 399 L N 1.598 122.807 121.223 -0.023 0.000 2.360 399 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 399 L C 0.380 177.199 176.870 -0.085 0.000 1.121 399 L CA 0.107 54.924 54.840 -0.039 0.000 0.845 399 L CB 0.715 42.757 42.059 -0.028 0.000 1.143 399 L HN 0.337 nan 8.230 nan 0.000 0.452 400 A N 7.110 129.845 122.820 -0.142 0.000 2.409 400 A HA 0.542 4.862 4.320 -0.000 0.000 0.300 400 A C -0.999 176.388 177.584 -0.329 0.000 1.273 400 A CA -0.485 51.373 52.037 -0.300 0.000 0.774 400 A CB 0.238 18.940 19.000 -0.496 0.000 1.144 400 A HN 0.652 nan 8.150 nan 0.000 0.472 401 L N 5.125 126.221 121.223 -0.212 0.000 2.264 401 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 401 L C -2.124 174.669 176.870 -0.128 0.000 1.039 401 L CA -1.672 53.098 54.840 -0.118 0.000 0.829 401 L CB 1.689 43.734 42.059 -0.023 0.000 1.211 401 L HN 0.500 nan 8.230 nan 0.000 0.427 402 P HA 0.312 nan 4.420 nan 0.000 0.284 402 P C -1.206 176.187 177.300 0.153 0.000 1.258 402 P CA -0.699 62.347 63.100 -0.089 0.000 0.824 402 P CB 2.538 34.099 31.700 -0.231 0.000 1.038 403 L N 2.932 124.239 121.223 0.141 0.000 2.356 403 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 403 L C -1.198 175.798 176.870 0.210 0.000 0.996 403 L CA -0.913 54.049 54.840 0.203 0.000 0.822 403 L CB 1.347 43.488 42.059 0.138 0.000 1.256 403 L HN 0.209 nan 8.230 nan 0.000 0.413 404 L N 5.111 126.502 121.223 0.279 0.000 2.322 404 L HA 0.935 5.275 4.340 -0.000 0.000 0.281 404 L C -0.717 176.319 176.870 0.276 0.000 1.014 404 L CA -0.075 54.931 54.840 0.276 0.000 0.815 404 L CB 1.547 43.802 42.059 0.327 0.000 1.247 404 L HN 0.766 nan 8.230 nan 0.000 0.421 405 A N 3.264 126.244 122.820 0.267 0.000 2.355 405 A HA 0.967 5.287 4.320 -0.000 0.000 0.317 405 A C -0.291 177.465 177.584 0.286 0.000 1.094 405 A CA 0.145 52.327 52.037 0.242 0.000 0.764 405 A CB 1.341 20.455 19.000 0.190 0.000 1.230 405 A HN 1.024 nan 8.150 nan 0.000 0.448 406 G N -0.588 108.351 108.800 0.231 0.000 2.649 406 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 406 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 406 G C -2.162 172.749 174.900 0.018 0.000 1.426 406 G CA -0.414 44.811 45.100 0.209 0.000 0.794 406 G HN 0.895 nan 8.290 nan 0.000 0.483 407 Y N 0.881 121.148 120.300 -0.055 0.000 2.331 407 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 407 Y C -0.802 174.929 175.900 -0.281 0.000 0.960 407 Y CA -0.857 57.163 58.100 -0.133 0.000 1.130 407 Y CB 2.100 40.601 38.460 0.070 0.000 1.164 407 Y HN 0.447 nan 8.280 nan 0.000 0.458 408 D N 5.807 125.801 120.400 -0.677 0.000 2.374 408 D HA 0.033 4.673 4.640 -0.000 0.000 0.240 408 D C 0.842 176.833 176.300 -0.514 0.000 1.229 408 D CA 0.205 53.878 54.000 -0.545 0.000 0.895 408 D CB 0.664 41.159 40.800 -0.509 0.000 1.046 408 D HN 0.744 nan 8.370 nan 0.000 0.498 409 I N 3.942 124.222 120.570 -0.483 0.000 2.700 409 I HA -0.197 3.973 4.170 -0.000 0.000 0.261 409 I C 1.185 177.132 176.117 -0.283 0.000 1.219 409 I CA 1.265 62.307 61.300 -0.429 0.000 1.463 409 I CB -0.112 37.448 38.000 -0.734 0.000 1.092 409 I HN 0.424 nan 8.210 nan 0.000 0.452 410 H N 0.222 119.204 119.070 -0.147 0.000 2.517 410 H HA 0.497 5.053 4.556 -0.000 0.000 0.282 410 H C 0.722 175.988 175.328 -0.104 0.000 1.023 410 H CA 0.223 56.215 56.048 -0.094 0.000 1.169 410 H CB -0.663 29.065 29.762 -0.057 0.000 1.454 410 H HN 0.284 nan 8.280 nan 0.000 0.556 411 A N 0.300 123.072 122.820 -0.081 0.000 2.340 411 A HA 0.308 4.628 4.320 -0.000 0.000 0.268 411 A C 1.337 178.878 177.584 -0.072 0.000 1.100 411 A CA -0.182 51.789 52.037 -0.110 0.000 0.803 411 A CB 0.697 19.557 19.000 -0.234 0.000 1.043 411 A HN 0.275 nan 8.150 nan 0.000 0.488 412 S N 0.405 116.073 115.700 -0.053 0.000 2.343 412 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 412 S C 0.741 175.320 174.600 -0.036 0.000 1.033 412 S CA 1.669 59.850 58.200 -0.032 0.000 1.014 412 S CB -0.235 62.950 63.200 -0.025 0.000 0.915 412 S HN 0.863 nan 8.310 nan 0.000 0.435 413 D N 1.420 121.788 120.400 -0.053 0.000 2.396 413 D HA 0.310 4.950 4.640 -0.000 0.000 0.225 413 D C -2.117 174.140 176.300 -0.072 0.000 1.121 413 D CA -2.524 51.448 54.000 -0.046 0.000 0.853 413 D CB 1.330 42.106 40.800 -0.040 0.000 1.043 413 D HN -0.059 nan 8.370 nan 0.000 0.500 414 P HA -0.110 nan 4.420 nan 0.000 0.225 414 P C 1.192 178.514 177.300 0.037 0.000 1.148 414 P CA 0.743 63.854 63.100 0.018 0.000 0.779 414 P CB 0.363 32.121 31.700 0.098 0.000 0.780 415 Q N -0.645 119.160 119.800 0.007 0.000 2.123 415 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 415 Q C 1.459 177.440 176.000 -0.032 0.000 0.966 415 Q CA 1.640 57.450 55.803 0.011 0.000 0.845 415 Q CB -0.420 28.327 28.738 0.015 0.000 0.907 415 Q HN 0.341 nan 8.270 nan 0.000 0.439 416 S N -1.369 114.289 115.700 -0.071 0.000 2.588 416 S HA 0.491 4.961 4.470 -0.000 0.000 0.245 416 S C 1.044 175.527 174.600 -0.194 0.000 1.021 416 S CA 0.097 58.239 58.200 -0.096 0.000 1.006 416 S CB 0.794 63.959 63.200 -0.059 0.000 0.830 416 S HN 0.221 nan 8.310 nan 0.000 0.468 417 A N 1.046 123.672 122.820 -0.323 0.000 2.208 417 A HA 0.552 4.872 4.320 -0.000 0.000 0.209 417 A C 1.315 178.502 177.584 -0.663 0.000 1.161 417 A CA 0.217 51.883 52.037 -0.618 0.000 0.782 417 A CB -0.743 17.613 19.000 -1.073 0.000 0.816 417 A HN 0.685 nan 8.150 nan 0.000 0.477 418 G N 0.080 108.661 108.800 -0.365 0.000 2.441 418 G HA2 0.463 4.423 3.960 -0.000 0.000 0.243 418 G HA3 0.463 4.423 3.960 -0.000 0.000 0.243 418 G C -0.164 174.608 174.900 -0.214 0.000 1.281 418 G CA -0.383 44.592 45.100 -0.208 0.000 0.854 418 G HN 0.240 nan 8.290 nan 0.000 0.560 419 R N 1.060 121.445 120.500 -0.191 0.000 2.621 419 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 419 R C -1.074 175.262 176.300 0.059 0.000 0.998 419 R CA -0.706 55.312 56.100 -0.138 0.000 0.895 419 R CB 2.204 32.230 30.300 -0.456 0.000 1.195 419 R HN 0.479 nan 8.270 nan 0.000 0.450 420 I N 2.251 122.881 120.570 0.100 0.000 2.466 420 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 420 I C -0.532 175.670 176.117 0.142 0.000 1.026 420 I CA -1.006 60.374 61.300 0.134 0.000 1.078 420 I CB 2.333 40.383 38.000 0.084 0.000 1.249 420 I HN 0.082 nan 8.210 nan 0.000 0.429 421 V N 4.618 124.634 119.914 0.171 0.000 2.531 421 V HA 0.519 4.639 4.120 -0.000 0.000 0.301 421 V C -0.109 175.998 176.094 0.022 0.000 1.034 421 V CA -0.559 61.790 62.300 0.081 0.000 0.865 421 V CB 1.963 33.835 31.823 0.081 0.000 0.995 421 V HN 0.839 nan 8.190 nan 0.000 0.424 422 S N 3.792 119.420 115.700 -0.120 0.000 2.578 422 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 422 S C -1.075 173.326 174.600 -0.331 0.000 1.091 422 S CA -0.602 57.558 58.200 -0.066 0.000 1.032 422 S CB 1.627 64.822 63.200 -0.008 0.000 1.064 422 S HN 0.340 nan 8.310 nan 0.000 0.508 423 F N 1.080 121.068 119.950 0.064 0.000 2.532 423 F HA 0.501 5.028 4.527 -0.000 0.000 0.321 423 F C 0.149 175.965 175.800 0.026 0.000 1.089 423 F CA -0.741 57.300 58.000 0.068 0.000 0.926 423 F CB 1.785 40.824 39.000 0.066 0.000 1.168 423 F HN 0.750 nan 8.300 nan 0.000 0.459 424 D N 1.009 121.506 120.400 0.162 0.000 2.440 424 D HA 0.513 5.153 4.640 -0.000 0.000 0.258 424 D C 0.943 177.302 176.300 0.099 0.000 1.092 424 D CA -0.550 53.502 54.000 0.086 0.000 1.016 424 D CB 0.825 41.639 40.800 0.023 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N 0.458 123.310 122.820 0.054 0.000 1.915 425 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 425 A C 2.142 179.760 177.584 0.057 0.000 1.198 425 A CA 3.057 55.119 52.037 0.043 0.000 0.647 425 A CB -1.575 17.438 19.000 0.022 0.000 0.825 425 A HN 0.801 nan 8.150 nan 0.000 0.456 426 A N -2.350 120.503 122.820 0.055 0.000 2.121 426 A HA 0.346 4.666 4.320 -0.000 0.000 0.218 426 A C 1.964 179.605 177.584 0.095 0.000 1.154 426 A CA 1.512 53.584 52.037 0.058 0.000 0.679 426 A CB -0.916 18.105 19.000 0.035 0.000 0.795 426 A HN 2.144 nan 8.150 nan 0.000 0.458 427 G N -2.444 106.444 108.800 0.147 0.000 2.134 427 G HA2 0.055 4.015 3.960 -0.000 0.000 0.209 427 G HA3 0.055 4.015 3.960 -0.000 0.000 0.209 427 G C 0.503 175.596 174.900 0.322 0.000 0.993 427 G CA 0.072 45.313 45.100 0.235 0.000 0.669 427 G HN 1.353 nan 8.290 nan 0.000 0.519 428 G N 0.418 109.339 108.800 0.201 0.000 2.372 428 G HA2 0.549 4.509 3.960 -0.000 0.000 0.283 428 G HA3 0.549 4.509 3.960 -0.000 0.000 0.283 428 G C 0.533 175.446 174.900 0.021 0.000 1.177 428 G CA -0.114 45.031 45.100 0.075 0.000 0.842 428 G HN 0.884 nan 8.290 nan 0.000 0.503 429 W N 1.733 122.917 121.300 -0.192 0.000 2.578 429 W HA 0.707 5.366 4.660 -0.000 0.000 0.353 429 W C -1.061 175.261 176.519 -0.328 0.000 1.088 429 W CA -1.615 55.415 57.345 -0.524 0.000 1.235 429 W CB 1.287 30.365 29.460 -0.637 0.000 1.362 429 W HN 0.439 nan 8.180 nan 0.000 0.592 430 N N 1.252 119.865 118.700 -0.144 0.000 2.425 430 N HA 0.379 5.119 4.740 -0.000 0.000 0.289 430 N C -1.651 173.878 175.510 0.032 0.000 1.074 430 N CA -0.533 52.447 53.050 -0.117 0.000 0.905 430 N CB 1.796 40.183 38.487 -0.166 0.000 1.586 430 N HN 0.424 nan 8.380 nan 0.000 0.490 431 I N 1.266 121.910 120.570 0.125 0.000 2.441 431 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 431 I C 0.359 176.495 176.117 0.032 0.000 1.049 431 I CA -0.548 60.829 61.300 0.128 0.000 1.381 431 I CB 1.093 39.209 38.000 0.194 0.000 1.409 431 I HN 0.521 nan 8.210 nan 0.000 0.523 432 E N 5.581 125.788 120.200 0.011 0.000 2.044 432 E HA 0.088 4.438 4.350 -0.000 0.000 0.282 432 E C 0.552 177.116 176.600 -0.061 0.000 1.031 432 E CA 0.041 56.413 56.400 -0.047 0.000 0.824 432 E CB 0.634 30.294 29.700 -0.067 0.000 1.076 432 E HN 0.489 nan 8.360 nan 0.000 0.395 433 E N 3.440 123.598 120.200 -0.070 0.000 2.106 433 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 433 E C 0.867 177.408 176.600 -0.098 0.000 0.984 433 E CA 0.932 57.293 56.400 -0.065 0.000 0.806 433 E CB 0.185 29.852 29.700 -0.054 0.000 0.750 433 E HN 0.639 nan 8.360 nan 0.000 0.458 434 E N -0.327 119.766 120.200 -0.178 0.000 2.265 434 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 434 E C 1.382 177.762 176.600 -0.367 0.000 0.996 434 E CA 0.666 56.895 56.400 -0.286 0.000 0.832 434 E CB 0.055 29.492 29.700 -0.438 0.000 0.756 434 E HN 0.441 nan 8.360 nan 0.000 0.491 435 G N 0.810 109.433 108.800 -0.296 0.000 2.194 435 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.236 435 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.236 435 G C -0.124 174.603 174.900 -0.288 0.000 0.987 435 G CA 0.407 45.368 45.100 -0.232 0.000 0.635 435 G HN 0.317 nan 8.290 nan 0.000 0.520 436 Y N -1.118 118.989 120.300 -0.321 0.000 2.534 436 Y HA 0.884 5.434 4.550 -0.000 0.000 0.345 436 Y C -0.696 175.136 175.900 -0.113 0.000 1.031 436 Y CA -1.734 56.230 58.100 -0.227 0.000 1.022 436 Y CB 1.358 39.620 38.460 -0.331 0.000 1.292 436 Y HN 0.342 nan 8.280 nan 0.000 0.459 437 Q N 1.920 121.830 119.800 0.183 0.000 2.482 437 Q HA 0.899 5.239 4.340 -0.000 0.000 0.286 437 Q C -2.059 174.017 176.000 0.128 0.000 1.007 437 Q CA -0.309 55.569 55.803 0.124 0.000 0.801 437 Q CB 2.643 31.412 28.738 0.052 0.000 1.455 437 Q HN 1.317 nan 8.270 nan 0.000 0.398 438 A N 1.015 123.894 122.820 0.097 0.000 2.594 438 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 438 A C -1.401 176.216 177.584 0.054 0.000 1.071 438 A CA -0.041 52.042 52.037 0.077 0.000 0.685 438 A CB 1.318 20.362 19.000 0.073 0.000 1.285 438 A HN 1.201 nan 8.150 nan 0.000 0.405 439 V N -1.190 118.754 119.914 0.050 0.000 2.962 439 V HA 1.039 5.159 4.120 -0.000 0.000 0.313 439 V C 0.297 176.408 176.094 0.027 0.000 1.099 439 V CA 0.020 62.341 62.300 0.035 0.000 0.971 439 V CB 0.908 32.755 31.823 0.040 0.000 1.028 439 V HN 2.904 nan 8.190 nan 0.000 0.430 440 G N 2.211 111.019 108.800 0.014 0.000 2.434 440 G HA2 0.115 4.075 3.960 -0.000 0.000 0.671 440 G HA3 0.115 4.075 3.960 -0.000 0.000 0.671 440 G C 0.513 175.422 174.900 0.014 0.000 1.280 440 G CA 0.330 45.438 45.100 0.014 0.000 0.975 440 G HN 2.263 nan 8.290 nan 0.000 0.510 441 S N -1.245 114.469 115.700 0.024 0.000 2.469 441 S HA 0.210 4.680 4.470 -0.000 0.000 0.238 441 S C 1.971 176.618 174.600 0.077 0.000 0.998 441 S CA 1.855 60.077 58.200 0.037 0.000 0.957 441 S CB 0.087 63.313 63.200 0.043 0.000 0.764 441 S HN 2.160 nan 8.310 nan 0.000 0.514 442 G N 0.982 109.842 108.800 0.101 0.000 3.453 442 G HA2 0.253 4.213 3.960 -0.000 0.000 0.263 442 G HA3 0.253 4.213 3.960 -0.000 0.000 0.263 442 G C 1.210 176.185 174.900 0.126 0.000 1.060 442 G CA 0.320 45.547 45.100 0.213 0.000 0.793 442 G HN 0.611 nan 8.290 nan 0.000 0.532 443 S N 0.656 116.373 115.700 0.028 0.000 2.387 443 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 443 S C 2.162 176.734 174.600 -0.045 0.000 1.035 443 S CA 0.846 59.049 58.200 0.005 0.000 1.014 443 S CB -0.241 62.957 63.200 -0.003 0.000 0.836 443 S HN 0.084 nan 8.310 nan 0.000 0.466 444 L N 0.462 121.571 121.223 -0.189 0.000 2.056 444 L HA 0.192 4.531 4.340 -0.000 0.000 0.207 444 L C 2.317 179.053 176.870 -0.225 0.000 1.078 444 L CA 1.249 55.924 54.840 -0.274 0.000 0.749 444 L CB -1.574 40.203 42.059 -0.470 0.000 0.901 444 L HN 0.260 nan 8.230 nan 0.000 0.433 445 F N -0.343 119.609 119.950 0.004 0.000 2.146 445 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 445 F C 2.470 178.267 175.800 -0.006 0.000 1.096 445 F CA 0.960 58.959 58.000 -0.002 0.000 1.275 445 F CB -1.343 37.652 39.000 -0.009 0.000 1.008 445 F HN 0.058 nan 8.300 nan 0.000 0.480 446 A N -0.066 122.858 122.820 0.174 0.000 1.898 446 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 446 A C 2.204 179.793 177.584 0.008 0.000 1.181 446 A CA 1.521 53.610 52.037 0.086 0.000 0.620 446 A CB -0.627 18.420 19.000 0.079 0.000 0.819 446 A HN 0.301 nan 8.150 nan 0.000 0.442 447 K N -0.215 120.193 120.400 0.013 0.000 2.211 447 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 447 K C 2.149 178.724 176.600 -0.041 0.000 1.050 447 K CA 1.305 57.594 56.287 0.003 0.000 0.945 447 K CB -0.065 32.501 32.500 0.111 0.000 0.732 447 K HN 0.397 nan 8.250 nan 0.000 0.451 448 S N -0.251 115.453 115.700 0.005 0.000 2.446 448 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 448 S C 1.864 176.467 174.600 0.005 0.000 1.016 448 S CA 0.764 58.978 58.200 0.023 0.000 0.943 448 S CB 0.033 63.267 63.200 0.057 0.000 0.786 448 S HN 0.271 nan 8.310 nan 0.000 0.508 449 S N 1.541 117.241 115.700 0.001 0.000 2.357 449 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 449 S C 1.900 176.452 174.600 -0.081 0.000 1.031 449 S CA 0.940 59.138 58.200 -0.003 0.000 0.982 449 S CB -0.288 62.931 63.200 0.031 0.000 0.853 449 S HN 0.433 nan 8.310 nan 0.000 0.458 450 M N 0.987 120.457 119.600 -0.217 0.000 2.279 450 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 450 M C 2.274 178.300 176.300 -0.456 0.000 1.062 450 M CA 1.263 56.315 55.300 -0.413 0.000 1.099 450 M CB -0.316 31.814 32.600 -0.784 0.000 1.394 450 M HN 0.289 nan 8.290 nan 0.000 0.426 451 K N 0.486 120.681 120.400 -0.342 0.000 2.147 451 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 451 K C 1.768 178.403 176.600 0.060 0.000 1.049 451 K CA 1.064 57.337 56.287 -0.022 0.000 0.936 451 K CB 0.234 32.787 32.500 0.088 0.000 0.722 451 K HN 0.137 nan 8.250 nan 0.000 0.446 452 K N 0.145 120.558 120.400 0.021 0.000 2.284 452 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 452 K C 1.790 178.419 176.600 0.048 0.000 1.048 452 K CA 0.528 56.841 56.287 0.044 0.000 0.987 452 K CB 0.369 32.889 32.500 0.033 0.000 0.800 452 K HN 0.215 nan 8.250 nan 0.000 0.486 453 L N -0.656 120.591 121.223 0.039 0.000 2.590 453 L HA 0.083 4.423 4.340 -0.000 0.000 0.227 453 L C 1.923 178.850 176.870 0.096 0.000 1.099 453 L CA 0.001 54.870 54.840 0.048 0.000 0.872 453 L CB -0.198 41.877 42.059 0.027 0.000 1.088 453 L HN -0.024 nan 8.230 nan 0.000 0.479 454 Y N 1.673 121.967 120.300 -0.011 0.000 2.274 454 Y HA -0.279 4.271 4.550 -0.000 0.000 0.290 454 Y C 2.807 178.747 175.900 0.068 0.000 1.145 454 Y CA 1.277 59.406 58.100 0.048 0.000 1.203 454 Y CB -0.182 38.361 38.460 0.139 0.000 0.984 454 Y HN 0.279 nan 8.280 nan 0.000 0.533 455 S N -0.835 114.876 115.700 0.018 0.000 2.469 455 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 455 S C 1.525 176.072 174.600 -0.089 0.000 0.998 455 S CA 1.202 59.370 58.200 -0.054 0.000 0.957 455 S CB -0.466 62.745 63.200 0.017 0.000 0.764 455 S HN 0.661 nan 8.310 nan 0.000 0.514 456 Q N 0.610 120.368 119.800 -0.070 0.000 2.403 456 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 456 Q C -0.445 175.502 176.000 -0.088 0.000 0.932 456 Q CA 0.058 55.825 55.803 -0.060 0.000 0.945 456 Q CB 0.215 28.935 28.738 -0.030 0.000 1.045 456 Q HN 0.404 nan 8.270 nan 0.000 0.511 457 V N 1.997 121.812 119.914 -0.165 0.000 2.389 457 V HA 0.032 4.152 4.120 -0.000 0.000 0.264 457 V C 1.075 177.093 176.094 -0.126 0.000 1.049 457 V CA 0.599 62.805 62.300 -0.156 0.000 0.932 457 V CB 0.850 32.539 31.823 -0.223 0.000 1.011 457 V HN 0.354 nan 8.190 nan 0.000 0.475 458 T N -0.610 113.906 114.554 -0.063 0.000 2.954 458 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 458 T C 0.244 174.952 174.700 0.013 0.000 0.983 458 T CA 0.252 62.336 62.100 -0.027 0.000 0.941 458 T CB 0.434 69.284 68.868 -0.031 0.000 1.141 458 T HN 0.688 nan 8.240 nan 0.000 0.500 459 D N -0.441 119.943 120.400 -0.027 0.000 2.825 459 D HA 0.321 4.961 4.640 -0.000 0.000 0.327 459 D C 1.304 177.371 176.300 -0.390 0.000 1.277 459 D CA -0.131 53.829 54.000 -0.067 0.000 0.950 459 D CB 0.868 41.630 40.800 -0.063 0.000 1.438 459 D HN 0.022 nan 8.370 nan 0.000 0.526 460 G N -0.304 108.093 108.800 -0.671 0.000 2.422 460 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 460 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 460 G C 1.023 175.629 174.900 -0.489 0.000 1.146 460 G CA 0.985 45.453 45.100 -1.053 0.000 0.769 460 G HN 0.535 nan 8.290 nan 0.000 0.547 461 D N 0.540 120.775 120.400 -0.276 0.000 2.117 461 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 461 D C 2.978 179.196 176.300 -0.136 0.000 0.982 461 D CA 1.531 55.431 54.000 -0.167 0.000 0.828 461 D CB -0.064 40.666 40.800 -0.116 0.000 0.967 461 D HN 0.438 nan 8.370 nan 0.000 0.464 462 S N -0.530 115.090 115.700 -0.133 0.000 2.428 462 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 462 S C 2.160 176.718 174.600 -0.069 0.000 1.014 462 S CA 1.121 59.268 58.200 -0.088 0.000 0.957 462 S CB -0.320 62.835 63.200 -0.075 0.000 0.784 462 S HN 0.192 nan 8.310 nan 0.000 0.499 463 G N 1.685 110.416 108.800 -0.115 0.000 2.402 463 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.216 463 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.216 463 G C 1.335 176.237 174.900 0.002 0.000 1.162 463 G CA 0.829 45.912 45.100 -0.028 0.000 0.777 463 G HN 0.481 nan 8.290 nan 0.000 0.539 464 L N 0.206 121.391 121.223 -0.064 0.000 2.217 464 L HA 0.262 4.602 4.340 -0.000 0.000 0.211 464 L C 2.604 179.468 176.870 -0.010 0.000 1.107 464 L CA 1.317 56.142 54.840 -0.024 0.000 0.783 464 L CB -0.309 41.716 42.059 -0.057 0.000 0.919 464 L HN 0.161 nan 8.230 nan 0.000 0.442 465 R N -1.166 119.319 120.500 -0.026 0.000 2.062 465 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 465 R C 2.060 178.364 176.300 0.006 0.000 1.128 465 R CA 1.663 57.752 56.100 -0.020 0.000 0.960 465 R CB -0.230 30.048 30.300 -0.036 0.000 0.855 465 R HN 0.309 nan 8.270 nan 0.000 0.432 466 V N 1.155 121.082 119.914 0.022 0.000 2.490 466 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 466 V C 2.434 178.562 176.094 0.056 0.000 1.061 466 V CA 1.838 64.165 62.300 0.044 0.000 1.064 466 V CB -0.544 31.325 31.823 0.076 0.000 0.670 466 V HN 0.498 nan 8.190 nan 0.000 0.461 467 A N -0.289 122.572 122.820 0.068 0.000 1.898 467 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 467 A C 2.354 179.982 177.584 0.073 0.000 1.181 467 A CA 1.944 54.027 52.037 0.076 0.000 0.620 467 A CB -0.588 18.464 19.000 0.087 0.000 0.819 467 A HN 0.338 nan 8.150 nan 0.000 0.442 468 V N -0.130 119.822 119.914 0.064 0.000 2.515 468 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 468 V C 2.424 178.583 176.094 0.109 0.000 1.058 468 V CA 2.149 64.499 62.300 0.082 0.000 1.064 468 V CB -0.603 31.256 31.823 0.060 0.000 0.675 468 V HN 0.730 nan 8.190 nan 0.000 0.461 469 E N 0.122 120.368 120.200 0.076 0.000 2.107 469 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 469 E C 2.266 178.947 176.600 0.135 0.000 0.982 469 E CA 1.059 57.514 56.400 0.092 0.000 0.809 469 E CB -0.161 29.559 29.700 0.033 0.000 0.756 469 E HN 0.579 nan 8.360 nan 0.000 0.459 470 A N 0.606 123.481 122.820 0.091 0.000 1.902 470 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 470 A C 2.001 179.643 177.584 0.096 0.000 1.181 470 A CA 0.905 52.987 52.037 0.074 0.000 0.623 470 A CB -0.398 18.625 19.000 0.039 0.000 0.818 470 A HN 0.275 nan 8.150 nan 0.000 0.443 471 L N -2.051 119.236 121.223 0.107 0.000 2.217 471 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 471 L C 2.188 179.117 176.870 0.100 0.000 1.107 471 L CA 1.462 56.360 54.840 0.097 0.000 0.783 471 L CB -1.042 41.076 42.059 0.098 0.000 0.919 471 L HN 0.595 nan 8.230 nan 0.000 0.442 472 Y N 0.081 120.396 120.300 0.025 0.000 2.220 472 Y HA -0.191 4.359 4.550 0.000 0.000 0.291 472 Y C 2.311 178.208 175.900 -0.004 0.000 1.129 472 Y CA 1.608 59.716 58.100 0.013 0.000 1.161 472 Y CB 0.020 38.491 38.460 0.017 0.000 0.997 472 Y HN 0.208 nan 8.280 nan 0.000 0.522 473 D N -0.005 120.461 120.400 0.110 0.000 2.178 473 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 473 D C 2.203 178.472 176.300 -0.051 0.000 0.980 473 D CA 1.267 55.283 54.000 0.026 0.000 0.842 473 D CB -0.325 40.531 40.800 0.092 0.000 0.948 473 D HN 0.486 nan 8.370 nan 0.000 0.472 474 A N 1.149 123.979 122.820 0.016 0.000 1.873 474 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 474 A C 2.316 179.856 177.584 -0.072 0.000 1.186 474 A CA 2.090 54.160 52.037 0.056 0.000 0.616 474 A CB -0.663 18.396 19.000 0.099 0.000 0.823 474 A HN 0.228 nan 8.150 nan 0.000 0.442 475 A N -0.627 122.119 122.820 -0.124 0.000 2.067 475 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 475 A C 1.783 179.206 177.584 -0.269 0.000 1.158 475 A CA 1.946 53.875 52.037 -0.180 0.000 0.661 475 A CB -0.523 18.363 19.000 -0.190 0.000 0.801 475 A HN 0.485 nan 8.150 nan 0.000 0.452 476 D N -0.212 119.981 120.400 -0.345 0.000 2.183 476 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 476 D C 0.898 176.994 176.300 -0.340 0.000 0.969 476 D CA 1.217 55.008 54.000 -0.349 0.000 0.842 476 D CB -0.012 40.592 40.800 -0.327 0.000 0.957 476 D HN 0.392 nan 8.370 nan 0.000 0.484 477 D N -0.784 119.326 120.400 -0.484 0.000 2.407 477 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 477 D C -0.354 175.566 176.300 -0.633 0.000 1.083 477 D CA 0.111 53.654 54.000 -0.761 0.000 0.844 477 D CB 0.666 40.535 40.800 -1.551 0.000 0.967 477 D HN 0.192 nan 8.370 nan 0.000 0.506 478 D N -0.127 120.078 120.400 -0.325 0.000 2.620 478 D HA 0.066 4.706 4.640 -0.000 0.000 0.252 478 D C 1.009 177.272 176.300 -0.061 0.000 1.207 478 D CA -0.521 53.438 54.000 -0.068 0.000 0.884 478 D CB 1.604 42.485 40.800 0.135 0.000 1.262 478 D HN -0.200 nan 8.370 nan 0.000 0.552 479 S N 2.355 118.029 115.700 -0.043 0.000 2.515 479 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 479 S C 1.713 176.297 174.600 -0.026 0.000 0.987 479 S CA 0.518 58.691 58.200 -0.045 0.000 0.936 479 S CB -0.013 63.164 63.200 -0.038 0.000 0.766 479 S HN 0.450 nan 8.310 nan 0.000 0.528 480 A N 0.871 123.688 122.820 -0.004 0.000 2.208 480 A HA 0.308 4.628 4.320 -0.000 0.000 0.209 480 A C 0.979 178.563 177.584 -0.001 0.000 1.161 480 A CA 0.324 52.362 52.037 0.002 0.000 0.782 480 A CB -0.274 18.735 19.000 0.016 0.000 0.816 480 A HN 0.449 nan 8.150 nan 0.000 0.477 481 T N 0.384 114.934 114.554 -0.007 0.000 2.824 481 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 481 T C 0.300 174.976 174.700 -0.039 0.000 0.995 481 T CA 0.010 62.104 62.100 -0.011 0.000 1.009 481 T CB 1.586 70.457 68.868 0.005 0.000 0.955 481 T HN 0.308 nan 8.240 nan 0.000 0.452 482 G N 1.324 110.102 108.800 -0.036 0.000 2.356 482 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 482 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 482 G C 0.380 175.242 174.900 -0.063 0.000 1.145 482 G CA -0.612 44.455 45.100 -0.055 0.000 0.850 482 G HN 0.869 nan 8.290 nan 0.000 0.487 483 G N 1.417 110.160 108.800 -0.094 0.000 2.557 483 G HA2 0.623 4.583 3.960 -0.000 0.000 0.292 483 G HA3 0.623 4.583 3.960 -0.000 0.000 0.292 483 G C -2.270 172.591 174.900 -0.064 0.000 1.237 483 G CA -1.101 43.945 45.100 -0.089 0.000 0.978 483 G HN 0.542 nan 8.290 nan 0.000 0.498 484 P HA 0.120 nan 4.420 nan 0.000 0.267 484 P C -0.958 176.197 177.300 -0.241 0.000 1.209 484 P CA 0.012 63.037 63.100 -0.125 0.000 0.763 484 P CB 0.999 32.785 31.700 0.142 0.000 0.816 485 D N 3.604 123.736 120.400 -0.446 0.000 2.456 485 D HA 0.092 4.732 4.640 -0.000 0.000 0.219 485 D C 0.884 176.943 176.300 -0.401 0.000 1.126 485 D CA -0.408 53.397 54.000 -0.325 0.000 0.890 485 D CB 0.499 41.145 40.800 -0.257 0.000 1.025 485 D HN -0.012 nan 8.370 nan 0.000 0.511 486 L N 3.689 124.793 121.223 -0.197 0.000 2.291 486 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 486 L C 2.334 179.193 176.870 -0.018 0.000 1.120 486 L CA 0.719 55.532 54.840 -0.045 0.000 0.799 486 L CB -0.352 41.745 42.059 0.063 0.000 0.925 486 L HN 0.322 nan 8.230 nan 0.000 0.446 487 V N -0.784 119.102 119.914 -0.047 0.000 2.323 487 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 487 V C 2.437 178.514 176.094 -0.028 0.000 1.041 487 V CA 1.541 63.826 62.300 -0.025 0.000 1.025 487 V CB -0.422 31.384 31.823 -0.028 0.000 0.656 487 V HN 0.384 nan 8.190 nan 0.000 0.451 488 R N -0.298 120.164 120.500 -0.063 0.000 2.280 488 R HA 0.241 4.581 4.340 -0.000 0.000 0.195 488 R C 1.490 177.765 176.300 -0.043 0.000 0.935 488 R CA 0.670 56.740 56.100 -0.050 0.000 1.033 488 R CB 0.288 30.549 30.300 -0.065 0.000 0.964 488 R HN 0.587 nan 8.270 nan 0.000 0.489 489 G N 1.904 110.654 108.800 -0.084 0.000 2.182 489 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 489 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 489 G C -0.038 174.815 174.900 -0.079 0.000 1.042 489 G CA -0.133 44.981 45.100 0.024 0.000 0.775 489 G HN 0.214 nan 8.290 nan 0.000 0.501 490 I N -0.482 119.848 120.570 -0.401 0.000 2.377 490 I HA 0.749 4.919 4.170 -0.000 0.000 0.293 490 I C 0.033 175.769 176.117 -0.635 0.000 0.987 490 I CA -0.983 60.145 61.300 -0.287 0.000 1.185 490 I CB 1.163 39.066 38.000 -0.163 0.000 1.341 490 I HN -0.032 nan 8.210 nan 0.000 0.455 491 F N 4.808 124.764 119.950 0.011 0.000 2.620 491 F HA 0.564 5.091 4.527 0.000 0.000 0.320 491 F C -2.333 173.473 175.800 0.011 0.000 1.069 491 F CA -2.381 55.629 58.000 0.016 0.000 0.953 491 F CB 1.213 40.221 39.000 0.014 0.000 1.322 491 F HN 0.181 nan 8.300 nan 0.000 0.479 492 P HA 0.120 nan 4.420 nan 0.000 0.268 492 P C -0.560 176.799 177.300 0.098 0.000 1.208 492 P CA -0.126 63.042 63.100 0.114 0.000 0.777 492 P CB 0.447 32.215 31.700 0.114 0.000 0.875 493 T N -0.921 113.661 114.554 0.046 0.000 2.929 493 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 493 T C -0.576 174.133 174.700 0.014 0.000 1.014 493 T CA -0.742 61.369 62.100 0.018 0.000 1.051 493 T CB 1.371 70.219 68.868 -0.034 0.000 1.028 493 T HN 0.428 nan 8.240 nan 0.000 0.485 494 A N 1.521 124.348 122.820 0.011 0.000 2.556 494 A HA 0.780 5.100 4.320 -0.000 0.000 0.294 494 A C -1.186 176.412 177.584 0.022 0.000 1.091 494 A CA -0.822 51.230 52.037 0.025 0.000 0.704 494 A CB 1.925 20.946 19.000 0.035 0.000 1.300 494 A HN 0.929 nan 8.150 nan 0.000 0.406 495 V N 1.691 121.632 119.914 0.045 0.000 2.709 495 V HA 0.565 4.685 4.120 -0.000 0.000 0.308 495 V C -0.812 175.334 176.094 0.087 0.000 1.062 495 V CA -0.330 62.003 62.300 0.054 0.000 0.901 495 V CB 1.770 33.629 31.823 0.061 0.000 1.003 495 V HN 0.826 nan 8.190 nan 0.000 0.425 496 I N 5.406 126.027 120.570 0.085 0.000 2.465 496 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 496 I C -1.215 174.971 176.117 0.115 0.000 1.014 496 I CA -0.602 60.780 61.300 0.136 0.000 1.093 496 I CB 1.448 39.518 38.000 0.118 0.000 1.267 496 I HN 0.568 nan 8.210 nan 0.000 0.431 497 I N 7.068 127.728 120.570 0.149 0.000 2.447 497 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 497 I C -1.209 174.923 176.117 0.025 0.000 1.023 497 I CA -0.494 60.857 61.300 0.086 0.000 1.083 497 I CB 1.604 39.688 38.000 0.139 0.000 1.245 497 I HN 0.535 nan 8.210 nan 0.000 0.434 498 D N 4.680 124.990 120.400 -0.149 0.000 2.837 498 D HA 0.449 5.089 4.640 -0.000 0.000 0.294 498 D C 0.833 176.612 176.300 -0.868 0.000 1.158 498 D CA -0.613 53.101 54.000 -0.477 0.000 1.073 498 D CB 0.775 41.478 40.800 -0.163 0.000 1.419 498 D HN 0.349 nan 8.370 nan 0.000 0.584 499 A N -0.601 121.649 122.820 -0.950 0.000 2.076 499 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 499 A C 1.191 178.732 177.584 -0.071 0.000 1.160 499 A CA 1.568 53.282 52.037 -0.537 0.000 0.653 499 A CB -0.729 18.138 19.000 -0.221 0.000 0.801 499 A HN 0.514 nan 8.150 nan 0.000 0.455 500 D N -0.879 119.457 120.400 -0.107 0.000 2.340 500 D HA 0.343 4.983 4.640 -0.000 0.000 0.220 500 D C 1.076 177.286 176.300 -0.150 0.000 1.039 500 D CA 1.229 55.193 54.000 -0.060 0.000 0.866 500 D CB 0.260 41.027 40.800 -0.055 0.000 0.913 500 D HN 0.599 nan 8.370 nan 0.000 0.523 501 G N 0.493 109.133 108.800 -0.267 0.000 2.525 501 G HA2 0.111 4.071 3.960 -0.000 0.000 0.685 501 G HA3 0.111 4.071 3.960 -0.000 0.000 0.685 501 G C -0.758 173.975 174.900 -0.279 0.000 1.290 501 G CA -0.491 44.279 45.100 -0.549 0.000 0.915 501 G HN 0.310 nan 8.290 nan 0.000 0.548 502 A N -0.947 121.717 122.820 -0.259 0.000 2.320 502 A HA 0.806 5.126 4.320 -0.000 0.000 0.287 502 A C 0.323 177.869 177.584 -0.063 0.000 1.181 502 A CA 0.312 52.293 52.037 -0.095 0.000 0.831 502 A CB 1.271 20.244 19.000 -0.046 0.000 1.102 502 A HN 2.324 nan 8.150 nan 0.000 0.513 503 V N 3.285 123.186 119.914 -0.022 0.000 2.709 503 V HA 0.364 4.484 4.120 -0.000 0.000 0.308 503 V C -1.088 175.010 176.094 0.006 0.000 1.062 503 V CA -0.925 61.367 62.300 -0.013 0.000 0.901 503 V CB 1.949 33.759 31.823 -0.021 0.000 1.003 503 V HN 0.899 nan 8.190 nan 0.000 0.425 504 D N 4.575 124.978 120.400 0.005 0.000 2.371 504 D HA 0.190 4.830 4.640 -0.000 0.000 0.256 504 D C 0.050 176.351 176.300 0.001 0.000 1.193 504 D CA 0.366 54.369 54.000 0.005 0.000 0.881 504 D CB 1.745 42.547 40.800 0.004 0.000 1.143 504 D HN 0.425 nan 8.370 nan 0.000 0.473 505 V N 6.106 126.022 119.914 0.002 0.000 2.572 505 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 505 V C -1.525 174.562 176.094 -0.012 0.000 1.039 505 V CA -1.069 61.227 62.300 -0.006 0.000 1.055 505 V CB 0.634 32.455 31.823 -0.004 0.000 0.969 505 V HN 0.448 nan 8.190 nan 0.000 0.482 506 P HA 0.084 nan 4.420 nan 0.000 0.271 506 P C 0.807 178.084 177.300 -0.039 0.000 1.216 506 P CA -0.183 62.902 63.100 -0.025 0.000 0.776 506 P CB 0.954 32.636 31.700 -0.029 0.000 0.881 507 E N 1.981 122.166 120.200 -0.025 0.000 2.136 507 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 507 E C 1.383 177.897 176.600 -0.143 0.000 1.019 507 E CA 2.244 58.626 56.400 -0.030 0.000 0.819 507 E CB -0.094 29.618 29.700 0.020 0.000 0.739 507 E HN 0.473 nan 8.360 nan 0.000 0.458 508 S N 0.348 115.971 115.700 -0.127 0.000 2.383 508 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 508 S C 1.886 176.377 174.600 -0.182 0.000 1.026 508 S CA 1.195 59.294 58.200 -0.167 0.000 0.981 508 S CB -0.255 62.885 63.200 -0.100 0.000 0.818 508 S HN 0.114 nan 8.310 nan 0.000 0.472 509 R N 1.478 121.898 120.500 -0.133 0.000 2.119 509 R HA 0.256 4.596 4.340 -0.000 0.000 0.222 509 R C 1.850 178.068 176.300 -0.136 0.000 1.088 509 R CA 0.963 56.993 56.100 -0.116 0.000 0.984 509 R CB -0.814 29.438 30.300 -0.079 0.000 0.884 509 R HN 0.475 nan 8.270 nan 0.000 0.447 510 I N 0.101 120.583 120.570 -0.147 0.000 2.233 510 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 510 I C 2.208 178.164 176.117 -0.269 0.000 1.093 510 I CA 1.258 62.480 61.300 -0.129 0.000 1.380 510 I CB -0.371 37.600 38.000 -0.049 0.000 1.067 510 I HN 0.211 nan 8.210 nan 0.000 0.413 511 A N 0.234 122.699 122.820 -0.591 0.000 1.978 511 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 511 A C 2.196 179.467 177.584 -0.523 0.000 1.170 511 A CA 1.668 53.022 52.037 -1.139 0.000 0.636 511 A CB -0.403 17.680 19.000 -1.529 0.000 0.810 511 A HN 0.344 nan 8.150 nan 0.000 0.448 512 E N -0.160 119.855 120.200 -0.307 0.000 2.158 512 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 512 E C 2.036 178.560 176.600 -0.127 0.000 0.982 512 E CA 0.515 56.809 56.400 -0.178 0.000 0.823 512 E CB -0.378 29.241 29.700 -0.134 0.000 0.766 512 E HN 0.679 nan 8.360 nan 0.000 0.468 513 L N 0.460 121.609 121.223 -0.122 0.000 2.083 513 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 513 L C 2.435 179.262 176.870 -0.072 0.000 1.083 513 L CA 1.037 55.826 54.840 -0.085 0.000 0.752 513 L CB -0.483 41.535 42.059 -0.067 0.000 0.899 513 L HN 0.062 nan 8.230 nan 0.000 0.433 514 A N 0.363 123.155 122.820 -0.046 0.000 1.845 514 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 514 A C 2.332 179.908 177.584 -0.014 0.000 1.195 514 A CA 1.644 53.702 52.037 0.035 0.000 0.616 514 A CB -0.556 18.592 19.000 0.246 0.000 0.832 514 A HN 0.285 nan 8.150 nan 0.000 0.443 515 R N -0.515 119.986 120.500 0.001 0.000 2.127 515 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 515 R C 2.372 178.640 176.300 -0.053 0.000 1.134 515 R CA 1.207 57.303 56.100 -0.007 0.000 0.975 515 R CB -0.456 29.841 30.300 -0.006 0.000 0.865 515 R HN 0.556 nan 8.270 nan 0.000 0.447 516 A N 0.902 123.677 122.820 -0.074 0.000 1.873 516 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 516 A C 2.112 179.627 177.584 -0.115 0.000 1.186 516 A CA 1.191 53.179 52.037 -0.082 0.000 0.616 516 A CB -0.392 18.561 19.000 -0.077 0.000 0.823 516 A HN 0.180 nan 8.150 nan 0.000 0.442 517 I N -0.078 120.388 120.570 -0.173 0.000 2.226 517 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 517 I C 2.281 178.206 176.117 -0.321 0.000 1.100 517 I CA 1.141 62.276 61.300 -0.275 0.000 1.374 517 I CB -0.244 37.510 38.000 -0.411 0.000 1.057 517 I HN 0.324 nan 8.210 nan 0.000 0.413 518 I N 0.349 120.741 120.570 -0.297 0.000 2.163 518 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 518 I C 2.435 178.500 176.117 -0.087 0.000 1.085 518 I CA 1.569 62.761 61.300 -0.179 0.000 1.347 518 I CB -0.363 37.595 38.000 -0.069 0.000 1.044 518 I HN 0.217 nan 8.210 nan 0.000 0.408 519 E N 0.288 120.445 120.200 -0.072 0.000 2.072 519 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 519 E C 2.278 178.851 176.600 -0.045 0.000 0.985 519 E CA 1.293 57.667 56.400 -0.044 0.000 0.801 519 E CB -0.123 29.554 29.700 -0.038 0.000 0.750 519 E HN 0.213 nan 8.360 nan 0.000 0.452 520 S N -0.405 115.257 115.700 -0.064 0.000 2.419 520 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 520 S C 1.808 176.383 174.600 -0.041 0.000 1.016 520 S CA 1.211 59.379 58.200 -0.054 0.000 0.974 520 S CB 0.026 63.185 63.200 -0.069 0.000 0.786 520 S HN 0.121 nan 8.310 nan 0.000 0.492 521 R N 0.286 120.757 120.500 -0.049 0.000 2.105 521 R HA 0.257 4.597 4.340 -0.000 0.000 0.214 521 R C 1.286 177.586 176.300 0.001 0.000 1.091 521 R CA 0.325 56.415 56.100 -0.017 0.000 1.007 521 R CB -0.153 30.143 30.300 -0.007 0.000 0.912 521 R HN 0.224 nan 8.270 nan 0.000 0.450 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517