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 3hn8_1_A DATA FIRST_RESID 295 DATA SEQUENCE GAPCGRISFA LRYLYGSDQL VVRILQALDL PAKDSNGFSD PYVKIYLLPD DATA SEQUENCE RKKKFQTKVH RKTLNPIFNE TFQFSVPLAE LAQRKLHFSV YDFDRFSRHD DATA SEQUENCE LIGQVVLDNL LELAEQPPDR PLWRDILEGG SEKADLGELN FSLCYLPTAG DATA SEQUENCE LLTVTIIKAS NLKAMDLTGF SDPYVKASLI SEGRRLKKRK TSIKKNTLNP DATA SEQUENCE TYNEALVFDV APESVENVGL SIAVVDYDCI GHNEVIGVCR VGPEAADPHG DATA SEQUENCE REHWAEMLAN PRKPVEHWHQ LVEEKTLSS 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 295 G HA2 0.000 nan 3.960 nan 0.000 0.244 295 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 295 G C 0.000 174.907 174.900 0.011 0.000 0.946 295 G CA 0.000 45.117 45.100 0.029 0.000 0.502 296 A N 2.880 125.703 122.820 0.005 0.000 1.841 296 A HA 0.233 4.553 4.320 0.001 0.000 0.214 296 A C 0.192 177.772 177.584 -0.006 0.000 1.195 296 A CA 1.745 53.778 52.037 -0.008 0.000 0.611 296 A CB -1.049 17.946 19.000 -0.009 0.000 0.835 296 A HN 0.487 nan 8.150 nan 0.000 0.443 297 P HA 0.073 nan 4.420 nan 0.000 0.251 297 P C -0.304 177.000 177.300 0.006 0.000 1.251 297 P CA 0.070 63.171 63.100 0.001 0.000 0.763 297 P CB -0.507 31.197 31.700 0.005 0.000 1.067 298 C N 1.221 120.526 119.300 0.009 0.000 2.200 298 C HA 0.597 5.058 4.460 0.001 0.000 0.328 298 C C 1.311 176.298 174.990 -0.006 0.000 1.148 298 C CA -0.576 58.447 59.018 0.008 0.000 1.624 298 C CB -1.499 26.258 27.740 0.029 0.000 2.167 298 C HN 0.293 nan 8.230 nan 0.000 0.484 299 G N 5.478 114.275 108.800 -0.005 0.000 2.544 299 G HA2 0.525 4.485 3.960 0.001 0.000 0.242 299 G HA3 0.525 4.485 3.960 0.001 0.000 0.242 299 G C -0.370 174.543 174.900 0.021 0.000 1.247 299 G CA -0.275 44.831 45.100 0.011 0.000 0.840 299 G HN 0.972 nan 8.290 nan 0.000 0.578 300 R N 0.456 121.001 120.500 0.075 0.000 2.764 300 R HA 0.739 5.079 4.340 0.001 0.000 0.270 300 R C -1.693 174.744 176.300 0.229 0.000 1.014 300 R CA -1.036 55.144 56.100 0.133 0.000 0.904 300 R CB 1.733 32.125 30.300 0.153 0.000 1.236 300 R HN 0.495 nan 8.270 nan 0.000 0.466 301 I N 1.197 121.874 120.570 0.178 0.000 2.769 301 I HA 0.446 4.617 4.170 0.001 0.000 0.298 301 I C -1.061 174.811 176.117 -0.409 0.000 1.128 301 I CA -0.587 60.726 61.300 0.022 0.000 1.031 301 I CB 2.585 40.618 38.000 0.054 0.000 1.235 301 I HN 1.004 nan 8.210 nan 0.000 0.423 302 S N 5.659 120.862 115.700 -0.828 0.000 2.566 302 S HA 0.900 5.370 4.470 0.001 0.000 0.298 302 S C -0.867 173.220 174.600 -0.856 0.000 1.083 302 S CA -0.402 56.905 58.200 -1.487 0.000 0.978 302 S CB 2.139 63.719 63.200 -2.700 0.000 1.073 302 S HN 0.630 nan 8.310 nan 0.000 0.491 303 F N -1.865 117.850 119.950 -0.391 0.000 3.122 303 F HA 0.934 5.461 4.527 0.001 0.000 0.325 303 F C -0.994 174.731 175.800 -0.124 0.000 1.162 303 F CA -1.169 56.718 58.000 -0.188 0.000 0.876 303 F CB 0.792 39.743 39.000 -0.083 0.000 1.429 303 F HN 0.994 nan 8.300 nan 0.000 0.484 304 A N 0.921 123.929 122.820 0.313 0.000 2.572 304 A HA 0.917 5.238 4.320 0.001 0.000 0.295 304 A C -1.801 175.859 177.584 0.126 0.000 1.072 304 A CA -0.548 51.603 52.037 0.191 0.000 0.691 304 A CB 2.005 21.060 19.000 0.092 0.000 1.291 304 A HN 1.733 nan 8.150 nan 0.000 0.404 305 L N -0.189 121.091 121.223 0.095 0.000 2.513 305 L HA 0.945 5.286 4.340 0.001 0.000 0.261 305 L C -0.835 176.071 176.870 0.059 0.000 0.945 305 L CA -1.038 53.837 54.840 0.059 0.000 0.848 305 L CB 2.108 44.179 42.059 0.020 0.000 1.334 305 L HN 0.909 nan 8.230 nan 0.000 0.407 306 R N 2.052 122.585 120.500 0.056 0.000 2.837 306 R HA 0.480 4.821 4.340 0.001 0.000 0.271 306 R C -2.109 174.230 176.300 0.066 0.000 0.993 306 R CA -0.818 55.313 56.100 0.052 0.000 0.931 306 R CB 2.040 32.359 30.300 0.032 0.000 1.206 306 R HN 0.887 nan 8.270 nan 0.000 0.474 307 Y N 2.256 122.467 120.300 -0.148 0.000 2.447 307 Y HA 0.356 4.907 4.550 0.000 0.000 0.325 307 Y C -0.769 174.889 175.900 -0.404 0.000 0.976 307 Y CA -0.999 56.945 58.100 -0.260 0.000 1.280 307 Y CB 0.942 39.199 38.460 -0.339 0.000 1.104 307 Y HN 0.539 nan 8.280 nan 0.000 0.486 308 L N 7.330 128.190 121.223 -0.605 0.000 2.485 308 L HA 0.135 4.475 4.340 0.001 0.000 0.279 308 L C -0.390 176.003 176.870 -0.796 0.000 1.124 308 L CA -0.086 54.455 54.840 -0.500 0.000 0.888 308 L CB -0.791 41.114 42.059 -0.256 0.000 1.217 308 L HN 0.588 nan 8.230 nan 0.000 0.464 309 Y N 1.519 121.544 120.300 -0.458 0.000 2.223 309 Y HA 0.322 4.872 4.550 0.001 0.000 0.352 309 Y C 1.738 177.527 175.900 -0.184 0.000 1.293 309 Y CA 0.359 58.268 58.100 -0.319 0.000 1.601 309 Y CB 0.061 38.474 38.460 -0.077 0.000 1.407 309 Y HN 0.719 nan 8.280 nan 0.000 0.639 310 G N -0.736 108.117 108.800 0.087 0.000 2.196 310 G HA2 -0.360 3.600 3.960 0.001 0.000 0.268 310 G HA3 -0.360 3.600 3.960 0.001 0.000 0.268 310 G C 0.667 175.565 174.900 -0.002 0.000 0.975 310 G CA 1.112 46.236 45.100 0.041 0.000 0.648 310 G HN 1.270 nan 8.290 nan 0.000 0.538 311 S N -0.996 114.675 115.700 -0.048 0.000 2.904 311 S HA 0.342 4.813 4.470 0.001 0.000 0.260 311 S C 0.034 174.599 174.600 -0.059 0.000 1.000 311 S CA 0.948 59.119 58.200 -0.048 0.000 1.274 311 S CB 0.495 63.658 63.200 -0.061 0.000 1.196 311 S HN 0.477 nan 8.310 nan 0.000 0.678 312 D N 2.143 122.491 120.400 -0.087 0.000 3.060 312 D HA -0.139 4.502 4.640 0.001 0.000 0.209 312 D C -0.505 175.802 176.300 0.011 0.000 1.232 312 D CA 1.335 55.324 54.000 -0.018 0.000 0.841 312 D CB -0.858 40.014 40.800 0.120 0.000 0.863 312 D HN 0.624 nan 8.370 nan 0.000 0.389 313 Q N 0.496 120.187 119.800 -0.182 0.000 2.309 313 Q HA 0.307 4.647 4.340 0.001 0.000 0.254 313 Q C -0.606 175.455 176.000 0.101 0.000 0.938 313 Q CA -0.607 55.200 55.803 0.007 0.000 0.789 313 Q CB 2.103 30.812 28.738 -0.048 0.000 1.313 313 Q HN 0.355 nan 8.270 nan 0.000 0.438 314 L N 3.972 125.422 121.223 0.378 0.000 2.315 314 L HA 0.378 4.719 4.340 0.001 0.000 0.283 314 L C -0.748 176.295 176.870 0.288 0.000 1.089 314 L CA -0.328 54.742 54.840 0.383 0.000 0.833 314 L CB 0.742 42.959 42.059 0.263 0.000 1.170 314 L HN 0.337 nan 8.230 nan 0.000 0.442 315 V N 5.738 125.758 119.914 0.175 0.000 2.532 315 V HA 0.438 4.559 4.120 0.001 0.000 0.295 315 V C -0.164 176.008 176.094 0.130 0.000 1.041 315 V CA -0.518 61.855 62.300 0.123 0.000 0.926 315 V CB 2.059 33.902 31.823 0.032 0.000 0.992 315 V HN 0.476 nan 8.190 nan 0.000 0.457 316 V N 5.423 125.426 119.914 0.148 0.000 2.524 316 V HA 0.469 4.589 4.120 0.001 0.000 0.297 316 V C -0.183 175.982 176.094 0.118 0.000 1.035 316 V CA -0.748 61.634 62.300 0.136 0.000 0.867 316 V CB 1.841 33.791 31.823 0.211 0.000 1.004 316 V HN 0.780 nan 8.190 nan 0.000 0.426 317 R N 4.487 125.028 120.500 0.069 0.000 2.229 317 R HA 0.576 4.916 4.340 0.001 0.000 0.332 317 R C -0.674 175.682 176.300 0.093 0.000 0.989 317 R CA -0.496 55.635 56.100 0.053 0.000 0.842 317 R CB 1.329 31.644 30.300 0.025 0.000 1.119 317 R HN 0.622 nan 8.270 nan 0.000 0.456 318 I N 5.934 126.553 120.570 0.081 0.000 2.379 318 I HA -0.020 4.151 4.170 0.001 0.000 0.290 318 I C 1.298 177.479 176.117 0.107 0.000 1.063 318 I CA 0.005 61.338 61.300 0.055 0.000 1.351 318 I CB 0.837 38.754 38.000 -0.138 0.000 1.410 318 I HN 0.575 nan 8.210 nan 0.000 0.505 319 L N 5.782 127.048 121.223 0.071 0.000 2.129 319 L HA 0.096 4.436 4.340 0.001 0.000 0.200 319 L C 0.501 177.407 176.870 0.061 0.000 1.159 319 L CA 0.559 55.411 54.840 0.019 0.000 0.795 319 L CB -0.229 41.765 42.059 -0.108 0.000 0.951 319 L HN 0.651 nan 8.230 nan 0.000 0.463 320 Q N -0.873 118.912 119.800 -0.026 0.000 2.472 320 Q HA 0.716 5.057 4.340 0.001 0.000 0.281 320 Q C -1.511 174.510 176.000 0.035 0.000 0.997 320 Q CA -0.853 54.958 55.803 0.013 0.000 0.828 320 Q CB 2.283 31.013 28.738 -0.012 0.000 1.443 320 Q HN 0.155 nan 8.270 nan 0.000 0.390 321 A N 1.935 124.818 122.820 0.105 0.000 2.299 321 A HA 0.924 5.244 4.320 0.001 0.000 0.332 321 A C -1.026 176.659 177.584 0.167 0.000 1.131 321 A CA -0.827 51.311 52.037 0.170 0.000 0.844 321 A CB 1.066 20.185 19.000 0.198 0.000 1.251 321 A HN 0.640 nan 8.150 nan 0.000 0.486 322 L N -0.047 121.289 121.223 0.188 0.000 2.409 322 L HA 0.416 4.757 4.340 0.001 0.000 0.262 322 L C -0.814 176.093 176.870 0.062 0.000 0.992 322 L CA -0.808 54.102 54.840 0.117 0.000 0.817 322 L CB 2.015 44.140 42.059 0.111 0.000 1.350 322 L HN 0.789 nan 8.230 nan 0.000 0.411 323 D N 1.305 121.720 120.400 0.025 0.000 2.751 323 D HA -0.173 4.467 4.640 0.001 0.000 0.233 323 D C -0.064 176.240 176.300 0.008 0.000 1.149 323 D CA 0.879 54.880 54.000 0.001 0.000 0.682 323 D CB -0.861 39.933 40.800 -0.010 0.000 1.068 323 D HN 0.304 nan 8.370 nan 0.000 0.429 324 L N -0.120 121.117 121.223 0.022 0.000 2.499 324 L HA 0.111 4.452 4.340 0.001 0.000 0.281 324 L C -1.506 175.368 176.870 0.007 0.000 1.234 324 L CA -1.002 53.855 54.840 0.028 0.000 0.839 324 L CB 0.003 42.095 42.059 0.054 0.000 1.104 324 L HN -0.199 nan 8.230 nan 0.000 0.500 325 P HA 0.133 nan 4.420 nan 0.000 0.276 325 P C -0.883 176.425 177.300 0.014 0.000 1.230 325 P CA -0.335 62.767 63.100 0.003 0.000 0.776 325 P CB 0.888 32.593 31.700 0.007 0.000 0.888 326 A N 3.471 126.289 122.820 -0.003 0.000 2.371 326 A HA 0.305 4.625 4.320 0.001 0.000 0.257 326 A C 0.900 178.512 177.584 0.046 0.000 1.089 326 A CA 0.241 52.289 52.037 0.019 0.000 0.794 326 A CB 0.210 19.198 19.000 -0.021 0.000 1.029 326 A HN 0.422 nan 8.150 nan 0.000 0.488 327 K N 0.360 120.808 120.400 0.079 0.000 2.538 327 K HA 0.139 4.460 4.320 0.001 0.000 0.215 327 K C -0.785 175.867 176.600 0.087 0.000 1.345 327 K CA 0.112 56.447 56.287 0.079 0.000 0.985 327 K CB 0.364 32.918 32.500 0.091 0.000 1.116 327 K HN 0.736 nan 8.250 nan 0.000 0.582 328 D N 0.528 120.995 120.400 0.111 0.000 2.253 328 D HA 0.158 4.799 4.640 0.001 0.000 0.249 328 D C 0.775 177.136 176.300 0.101 0.000 1.049 328 D CA -0.117 53.951 54.000 0.114 0.000 0.929 328 D CB 1.504 42.395 40.800 0.152 0.000 1.176 328 D HN -0.266 nan 8.370 nan 0.000 0.437 329 S N 0.670 116.418 115.700 0.079 0.000 2.500 329 S HA -0.157 4.314 4.470 0.001 0.000 0.239 329 S C 1.373 176.026 174.600 0.089 0.000 0.989 329 S CA 0.527 58.766 58.200 0.065 0.000 0.951 329 S CB -0.293 62.932 63.200 0.040 0.000 0.759 329 S HN 0.522 nan 8.310 nan 0.000 0.523 330 N N 1.048 119.827 118.700 0.132 0.000 2.461 330 N HA 0.115 4.855 4.740 0.001 0.000 0.188 330 N C 0.969 176.675 175.510 0.325 0.000 1.134 330 N CA 0.828 53.992 53.050 0.190 0.000 0.878 330 N CB -0.550 38.034 38.487 0.161 0.000 0.972 330 N HN 0.321 nan 8.380 nan 0.000 0.456 331 G N -1.519 107.407 108.800 0.209 0.000 2.143 331 G HA2 -0.250 3.710 3.960 0.001 0.000 0.249 331 G HA3 -0.250 3.710 3.960 0.001 0.000 0.249 331 G C -0.276 174.555 174.900 -0.115 0.000 0.981 331 G CA 0.417 45.551 45.100 0.057 0.000 0.665 331 G HN 0.386 nan 8.290 nan 0.000 0.528 332 F N -0.402 119.573 119.950 0.042 0.000 2.953 332 F HA 0.828 5.356 4.527 0.001 0.000 0.360 332 F C 0.639 176.478 175.800 0.064 0.000 1.249 332 F CA -0.503 57.526 58.000 0.050 0.000 1.063 332 F CB 1.559 40.590 39.000 0.052 0.000 1.500 332 F HN 0.079 nan 8.300 nan 0.000 0.517 333 S N -0.717 115.179 115.700 0.327 0.000 2.547 333 S HA 0.334 4.804 4.470 0.001 0.000 0.270 333 S C -2.157 172.591 174.600 0.246 0.000 1.150 333 S CA -0.870 57.469 58.200 0.233 0.000 0.850 333 S CB 1.921 65.226 63.200 0.174 0.000 1.118 333 S HN 0.361 nan 8.310 nan 0.000 0.461 334 D N 3.156 123.713 120.400 0.262 0.000 2.622 334 D HA 0.293 4.933 4.640 0.001 0.000 0.262 334 D C -2.408 174.126 176.300 0.391 0.000 1.189 334 D CA -1.418 52.764 54.000 0.303 0.000 0.985 334 D CB 0.521 41.527 40.800 0.342 0.000 0.994 334 D HN 0.174 nan 8.370 nan 0.000 0.513 335 P HA 0.141 nan 4.420 nan 0.000 0.275 335 P C -0.779 176.855 177.300 0.556 0.000 1.227 335 P CA -0.294 63.020 63.100 0.357 0.000 0.781 335 P CB 0.564 32.431 31.700 0.279 0.000 0.906 336 Y N 0.106 120.656 120.300 0.417 0.000 2.609 336 Y HA 0.650 5.201 4.550 0.001 0.000 0.336 336 Y C -1.791 174.219 175.900 0.184 0.000 1.129 336 Y CA -1.593 56.731 58.100 0.374 0.000 1.040 336 Y CB 1.111 39.763 38.460 0.319 0.000 1.310 336 Y HN 0.274 nan 8.280 nan 0.000 0.460 337 V N 2.831 122.753 119.914 0.013 0.000 2.483 337 V HA 0.532 4.653 4.120 0.001 0.000 0.297 337 V C -1.044 175.019 176.094 -0.051 0.000 1.027 337 V CA -0.909 61.295 62.300 -0.161 0.000 0.855 337 V CB 1.376 32.932 31.823 -0.445 0.000 0.995 337 V HN 0.872 nan 8.190 nan 0.000 0.424 338 K N 6.261 126.697 120.400 0.061 0.000 2.237 338 K HA 0.588 4.909 4.320 0.001 0.000 0.270 338 K C -0.753 175.762 176.600 -0.141 0.000 1.015 338 K CA -0.105 56.169 56.287 -0.021 0.000 0.949 338 K CB 1.271 33.828 32.500 0.094 0.000 0.976 338 K HN 0.690 nan 8.250 nan 0.000 0.472 339 I N 3.142 123.517 120.570 -0.326 0.000 2.466 339 I HA 0.292 4.462 4.170 0.001 0.000 0.289 339 I C -1.071 174.884 176.117 -0.270 0.000 1.026 339 I CA -0.890 60.344 61.300 -0.110 0.000 1.078 339 I CB 1.086 39.045 38.000 -0.067 0.000 1.249 339 I HN 0.499 nan 8.210 nan 0.000 0.429 340 Y N 5.395 125.806 120.300 0.187 0.000 2.598 340 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 340 Y C -0.466 175.415 175.900 -0.031 0.000 1.038 340 Y CA -0.989 57.159 58.100 0.079 0.000 1.100 340 Y CB 2.103 40.561 38.460 -0.002 0.000 1.281 340 Y HN 0.370 nan 8.280 nan 0.000 0.488 341 L N 3.283 124.557 121.223 0.085 0.000 2.462 341 L HA 0.470 4.810 4.340 0.001 0.000 0.255 341 L C -1.316 175.519 176.870 -0.058 0.000 1.076 341 L CA -0.200 54.563 54.840 -0.129 0.000 0.920 341 L CB 0.142 41.984 42.059 -0.361 0.000 1.214 341 L HN 0.548 nan 8.230 nan 0.000 0.472 342 L N 4.369 125.553 121.223 -0.065 0.000 2.492 342 L HA 0.111 4.451 4.340 0.001 0.000 0.280 342 L C -1.319 175.517 176.870 -0.057 0.000 1.240 342 L CA -1.144 53.657 54.840 -0.065 0.000 0.831 342 L CB 0.018 42.026 42.059 -0.087 0.000 1.100 342 L HN 0.423 nan 8.230 nan 0.000 0.505 343 P HA -0.013 nan 4.420 nan 0.000 0.245 343 P C -0.218 177.066 177.300 -0.027 0.000 1.212 343 P CA 0.185 63.261 63.100 -0.039 0.000 0.774 343 P CB -0.012 31.674 31.700 -0.024 0.000 0.999 344 D N 0.472 120.869 120.400 -0.006 0.000 2.402 344 D HA -0.021 4.619 4.640 0.001 0.000 0.268 344 D C 1.197 177.514 176.300 0.029 0.000 1.294 344 D CA 0.384 54.397 54.000 0.022 0.000 0.945 344 D CB 0.415 41.245 40.800 0.049 0.000 1.112 344 D HN 0.021 nan 8.370 nan 0.000 0.517 345 R N 2.789 123.288 120.500 -0.000 0.000 2.127 345 R HA -0.011 4.329 4.340 0.001 0.000 0.217 345 R C 1.774 178.111 176.300 0.062 0.000 1.074 345 R CA 0.696 56.766 56.100 -0.050 0.000 0.991 345 R CB 0.393 30.642 30.300 -0.085 0.000 0.895 345 R HN 0.360 nan 8.270 nan 0.000 0.450 346 K N 0.982 121.432 120.400 0.083 0.000 1.995 346 K HA -0.057 4.263 4.320 0.001 0.000 0.207 346 K C 0.791 177.473 176.600 0.136 0.000 1.041 346 K CA 0.447 56.798 56.287 0.107 0.000 0.942 346 K CB -0.098 32.426 32.500 0.040 0.000 0.731 346 K HN -0.128 nan 8.250 nan 0.000 0.439 347 K N 3.149 123.596 120.400 0.079 0.000 1.875 347 K HA -0.170 4.151 4.320 0.001 0.000 0.226 347 K C -1.049 175.535 176.600 -0.027 0.000 1.248 347 K CA 0.650 56.948 56.287 0.017 0.000 1.460 347 K CB -0.666 31.887 32.500 0.088 0.000 0.820 347 K HN 0.133 nan 8.250 nan 0.000 0.393 348 K N 1.929 122.215 120.400 -0.190 0.000 2.259 348 K HA 0.374 4.694 4.320 0.001 0.000 0.252 348 K C -0.948 175.384 176.600 -0.447 0.000 0.936 348 K CA -0.903 55.184 56.287 -0.333 0.000 0.810 348 K CB 1.091 33.319 32.500 -0.453 0.000 1.143 348 K HN -0.087 nan 8.250 nan 0.000 0.427 349 F N 0.784 120.598 119.950 -0.227 0.000 2.483 349 F HA 0.394 4.922 4.527 0.000 0.000 0.329 349 F C 0.280 175.927 175.800 -0.256 0.000 1.064 349 F CA -0.525 57.333 58.000 -0.237 0.000 0.986 349 F CB 2.160 40.883 39.000 -0.462 0.000 1.218 349 F HN 0.433 nan 8.300 nan 0.000 0.484 350 Q N 0.418 120.292 119.800 0.123 0.000 2.372 350 Q HA 0.372 4.713 4.340 0.001 0.000 0.273 350 Q C -0.695 175.434 176.000 0.215 0.000 1.078 350 Q CA -0.929 54.936 55.803 0.104 0.000 0.806 350 Q CB 2.659 31.456 28.738 0.099 0.000 1.332 350 Q HN 0.811 nan 8.270 nan 0.000 0.435 351 T N -0.966 113.708 114.554 0.199 0.000 2.849 351 T HA 0.348 4.698 4.350 0.001 0.000 0.284 351 T C 0.293 175.173 174.700 0.301 0.000 1.004 351 T CA -0.759 61.518 62.100 0.294 0.000 1.021 351 T CB 0.897 69.855 68.868 0.151 0.000 1.013 351 T HN 0.344 nan 8.240 nan 0.000 0.527 352 K N 0.181 120.775 120.400 0.323 0.000 2.344 352 K HA 0.276 4.596 4.320 0.001 0.000 0.260 352 K C -0.434 176.375 176.600 0.347 0.000 0.988 352 K CA -0.426 55.996 56.287 0.224 0.000 0.909 352 K CB 0.270 32.847 32.500 0.129 0.000 0.968 352 K HN 0.405 nan 8.250 nan 0.000 0.505 353 V N 3.224 123.223 119.914 0.143 0.000 2.218 353 V HA 0.058 4.179 4.120 0.001 0.000 0.261 353 V C -0.683 175.509 176.094 0.163 0.000 1.142 353 V CA -0.682 61.732 62.300 0.189 0.000 0.965 353 V CB -0.547 31.193 31.823 -0.138 0.000 1.190 353 V HN 0.584 nan 8.190 nan 0.000 0.478 354 H N 4.981 124.128 119.070 0.129 0.000 3.091 354 H HA 0.233 4.789 4.556 0.001 0.000 0.289 354 H C 0.867 176.233 175.328 0.064 0.000 0.995 354 H CA 0.154 56.223 56.048 0.035 0.000 1.461 354 H CB 0.251 29.970 29.762 -0.071 0.000 1.510 354 H HN 0.567 nan 8.280 nan 0.000 0.546 355 R N 2.832 123.390 120.500 0.097 0.000 2.500 355 R HA 0.293 4.633 4.340 0.001 0.000 0.277 355 R C -0.188 176.151 176.300 0.066 0.000 1.026 355 R CA -0.983 55.172 56.100 0.092 0.000 1.058 355 R CB 0.647 30.971 30.300 0.040 0.000 1.078 355 R HN 0.570 nan 8.270 nan 0.000 0.509 356 K N 0.765 121.203 120.400 0.063 0.000 4.814 356 K HA -0.214 4.106 4.320 0.001 0.000 0.295 356 K C -0.836 175.820 176.600 0.092 0.000 0.828 356 K CA 1.446 57.717 56.287 -0.025 0.000 0.895 356 K CB -0.851 31.471 32.500 -0.296 0.000 1.810 356 K HN 0.908 nan 8.250 nan 0.000 0.418 357 T N 0.738 115.475 114.554 0.304 0.000 3.128 357 T HA 0.353 4.703 4.350 0.001 0.000 0.363 357 T C 0.200 175.044 174.700 0.240 0.000 1.610 357 T CA -0.800 61.495 62.100 0.327 0.000 1.126 357 T CB 0.908 69.870 68.868 0.156 0.000 1.416 357 T HN 0.251 nan 8.240 nan 0.000 0.480 358 L N 3.289 124.609 121.223 0.162 0.000 2.640 358 L HA 0.442 4.782 4.340 0.001 0.000 0.230 358 L C 0.705 177.601 176.870 0.042 0.000 1.123 358 L CA 0.007 54.884 54.840 0.062 0.000 0.900 358 L CB 0.033 42.075 42.059 -0.029 0.000 1.146 358 L HN 0.580 nan 8.230 nan 0.000 0.484 359 N N 0.932 119.654 118.700 0.036 0.000 2.664 359 N HA 0.211 4.951 4.740 0.001 0.000 0.287 359 N C -2.659 172.809 175.510 -0.071 0.000 1.869 359 N CA -0.798 52.257 53.050 0.009 0.000 0.832 359 N CB 1.177 39.682 38.487 0.030 0.000 1.293 359 N HN -0.009 nan 8.380 nan 0.000 0.498 360 P HA 0.130 nan 4.420 nan 0.000 0.268 360 P C -0.114 176.829 177.300 -0.595 0.000 1.208 360 P CA 0.143 62.920 63.100 -0.540 0.000 0.777 360 P CB 1.434 32.503 31.700 -1.051 0.000 0.875 361 I N 2.189 122.403 120.570 -0.592 0.000 2.502 361 I HA 0.163 4.334 4.170 0.001 0.000 0.276 361 I C 0.998 176.924 176.117 -0.320 0.000 1.057 361 I CA -0.456 60.650 61.300 -0.324 0.000 1.163 361 I CB 0.383 38.334 38.000 -0.081 0.000 1.288 361 I HN 0.205 nan 8.210 nan 0.000 0.479 362 F N 2.828 122.678 119.950 -0.167 0.000 2.098 362 F HA -0.095 4.432 4.527 0.001 0.000 0.294 362 F C 1.511 177.336 175.800 0.043 0.000 1.107 362 F CA 0.611 58.564 58.000 -0.079 0.000 1.234 362 F CB -0.155 38.801 39.000 -0.075 0.000 1.002 362 F HN 0.476 nan 8.300 nan 0.000 0.472 363 N N 0.865 119.678 118.700 0.188 0.000 2.725 363 N HA -0.209 4.531 4.740 0.001 0.000 0.249 363 N C -0.825 174.706 175.510 0.035 0.000 1.103 363 N CA 0.856 53.957 53.050 0.085 0.000 0.707 363 N CB -1.482 37.040 38.487 0.058 0.000 1.043 363 N HN 0.484 nan 8.380 nan 0.000 0.553 364 E N -0.599 119.624 120.200 0.039 0.000 2.212 364 E HA 0.561 4.912 4.350 0.001 0.000 0.270 364 E C -0.177 176.216 176.600 -0.345 0.000 0.956 364 E CA -0.503 55.794 56.400 -0.172 0.000 0.825 364 E CB 1.236 30.855 29.700 -0.135 0.000 1.167 364 E HN 0.042 nan 8.360 nan 0.000 0.400 365 T N 1.361 115.506 114.554 -0.682 0.000 2.907 365 T HA 0.634 4.984 4.350 0.001 0.000 0.292 365 T C -1.028 173.020 174.700 -1.086 0.000 1.043 365 T CA -0.711 61.040 62.100 -0.582 0.000 1.003 365 T CB 0.604 69.286 68.868 -0.310 0.000 1.084 365 T HN 0.245 nan 8.240 nan 0.000 0.483 366 F N 0.775 120.524 119.950 -0.335 0.000 2.581 366 F HA 0.434 4.961 4.527 0.000 0.000 0.311 366 F C -0.043 175.461 175.800 -0.493 0.000 1.113 366 F CA -1.063 56.543 58.000 -0.657 0.000 0.935 366 F CB 2.053 40.488 39.000 -0.942 0.000 1.232 366 F HN 0.326 nan 8.300 nan 0.000 0.445 367 Q N 2.678 122.225 119.800 -0.422 0.000 2.274 367 Q HA 0.652 4.992 4.340 0.001 0.000 0.260 367 Q C -1.657 174.178 176.000 -0.275 0.000 0.974 367 Q CA -0.741 54.945 55.803 -0.195 0.000 0.876 367 Q CB 2.768 31.437 28.738 -0.114 0.000 1.297 367 Q HN 0.541 nan 8.270 nan 0.000 0.446 368 F N 0.122 120.145 119.950 0.122 0.000 2.540 368 F HA 0.256 4.783 4.527 0.000 0.000 0.317 368 F C 0.264 176.142 175.800 0.129 0.000 1.104 368 F CA -0.796 57.303 58.000 0.165 0.000 0.913 368 F CB 2.347 41.440 39.000 0.155 0.000 1.170 368 F HN 0.351 nan 8.300 nan 0.000 0.450 369 S N 2.963 118.837 115.700 0.291 0.000 2.415 369 S HA 0.653 5.124 4.470 0.001 0.000 0.313 369 S C -1.038 173.681 174.600 0.199 0.000 1.067 369 S CA -0.393 57.928 58.200 0.201 0.000 1.099 369 S CB -0.198 63.082 63.200 0.133 0.000 0.991 369 S HN 0.385 nan 8.310 nan 0.000 0.491 370 V N 7.455 127.500 119.914 0.220 0.000 2.623 370 V HA 0.455 4.576 4.120 0.001 0.000 0.304 370 V C -2.480 173.730 176.094 0.194 0.000 1.054 370 V CA -2.168 60.230 62.300 0.162 0.000 0.882 370 V CB 1.746 33.626 31.823 0.094 0.000 1.002 370 V HN 0.564 nan 8.190 nan 0.000 0.424 371 P HA 0.136 nan 4.420 nan 0.000 0.269 371 P C 0.731 178.101 177.300 0.118 0.000 1.209 371 P CA -0.281 62.906 63.100 0.144 0.000 0.776 371 P CB 0.800 32.553 31.700 0.089 0.000 0.876 372 L N 3.758 125.096 121.223 0.190 0.000 2.079 372 L HA -0.202 4.139 4.340 0.001 0.000 0.210 372 L C 2.111 178.992 176.870 0.019 0.000 1.081 372 L CA 2.220 57.124 54.840 0.106 0.000 0.752 372 L CB -1.594 40.632 42.059 0.279 0.000 0.896 372 L HN 0.447 nan 8.230 nan 0.000 0.433 373 A N -1.271 121.576 122.820 0.045 0.000 2.076 373 A HA -0.202 4.119 4.320 0.001 0.000 0.220 373 A C 2.144 179.724 177.584 -0.007 0.000 1.160 373 A CA 1.831 53.880 52.037 0.021 0.000 0.653 373 A CB -0.461 18.556 19.000 0.030 0.000 0.801 373 A HN 0.649 nan 8.150 nan 0.000 0.455 374 E N -0.685 119.504 120.200 -0.018 0.000 2.340 374 E HA 0.135 4.485 4.350 0.001 0.000 0.194 374 E C 1.669 178.225 176.600 -0.073 0.000 0.996 374 E CA -0.175 56.205 56.400 -0.033 0.000 0.869 374 E CB -0.072 29.619 29.700 -0.014 0.000 0.835 374 E HN 0.567 nan 8.360 nan 0.000 0.493 375 L N 0.941 122.089 121.223 -0.125 0.000 2.081 375 L HA -0.261 4.080 4.340 0.001 0.000 0.212 375 L C 2.509 179.305 176.870 -0.124 0.000 1.080 375 L CA 1.257 55.988 54.840 -0.181 0.000 0.754 375 L CB -0.412 41.458 42.059 -0.316 0.000 0.893 375 L HN 0.183 nan 8.230 nan 0.000 0.433 376 A N -0.437 122.332 122.820 -0.085 0.000 1.873 376 A HA -0.216 4.104 4.320 0.001 0.000 0.215 376 A C 1.791 179.346 177.584 -0.047 0.000 1.186 376 A CA 1.101 53.105 52.037 -0.056 0.000 0.616 376 A CB -0.421 18.558 19.000 -0.036 0.000 0.823 376 A HN 0.532 nan 8.150 nan 0.000 0.442 377 Q N -0.853 118.919 119.800 -0.046 0.000 2.283 377 Q HA 0.253 4.593 4.340 0.001 0.000 0.223 377 Q C -0.229 175.741 176.000 -0.050 0.000 0.918 377 Q CA 0.128 55.907 55.803 -0.041 0.000 0.952 377 Q CB -0.097 28.620 28.738 -0.034 0.000 1.030 377 Q HN 0.315 nan 8.270 nan 0.000 0.452 378 R N 0.075 120.536 120.500 -0.065 0.000 2.740 378 R HA 0.485 4.825 4.340 0.001 0.000 0.273 378 R C -1.623 174.614 176.300 -0.104 0.000 0.998 378 R CA -0.588 55.460 56.100 -0.088 0.000 0.900 378 R CB 1.319 31.552 30.300 -0.110 0.000 1.223 378 R HN -0.127 nan 8.270 nan 0.000 0.466 379 K N 1.501 121.824 120.400 -0.128 0.000 2.468 379 K HA 0.512 4.833 4.320 0.001 0.000 0.252 379 K C -1.053 175.413 176.600 -0.223 0.000 0.932 379 K CA -0.444 55.746 56.287 -0.162 0.000 0.794 379 K CB 1.973 34.394 32.500 -0.132 0.000 1.241 379 K HN 0.366 nan 8.250 nan 0.000 0.428 380 L N 2.556 123.589 121.223 -0.318 0.000 2.399 380 L HA 0.417 4.758 4.340 0.001 0.000 0.266 380 L C -0.375 176.232 176.870 -0.439 0.000 1.114 380 L CA -0.490 54.099 54.840 -0.419 0.000 0.804 380 L CB 0.907 42.618 42.059 -0.580 0.000 1.146 380 L HN 0.640 nan 8.230 nan 0.000 0.451 381 H N 3.406 122.192 119.070 -0.473 0.000 3.224 381 H HA 0.307 4.863 4.556 0.001 0.000 0.331 381 H C -1.641 173.640 175.328 -0.078 0.000 1.002 381 H CA -0.508 55.336 56.048 -0.340 0.000 1.473 381 H CB 0.862 30.545 29.762 -0.132 0.000 1.830 381 H HN 0.349 nan 8.280 nan 0.000 0.485 382 F N 2.586 122.425 119.950 -0.186 0.000 2.408 382 F HA 0.324 4.851 4.527 0.001 0.000 0.344 382 F C 0.733 176.495 175.800 -0.065 0.000 1.112 382 F CA -0.825 57.121 58.000 -0.089 0.000 1.096 382 F CB 1.626 40.543 39.000 -0.139 0.000 1.129 382 F HN 0.279 nan 8.300 nan 0.000 0.486 383 S N 2.804 118.671 115.700 0.278 0.000 2.498 383 S HA 0.390 4.860 4.470 0.001 0.000 0.324 383 S C -0.369 174.209 174.600 -0.037 0.000 1.071 383 S CA -0.674 57.606 58.200 0.134 0.000 1.113 383 S CB 1.192 64.605 63.200 0.354 0.000 0.976 383 S HN 0.304 nan 8.310 nan 0.000 0.462 384 V N 5.045 124.862 119.914 -0.162 0.000 2.461 384 V HA 0.378 4.498 4.120 0.001 0.000 0.275 384 V C -0.794 175.093 176.094 -0.345 0.000 1.047 384 V CA -0.211 61.979 62.300 -0.183 0.000 0.955 384 V CB -0.038 31.736 31.823 -0.082 0.000 0.988 384 V HN 0.775 nan 8.190 nan 0.000 0.471 385 Y N 1.897 122.002 120.300 -0.324 0.000 2.499 385 Y HA 0.419 4.970 4.550 0.001 0.000 0.347 385 Y C 0.011 175.795 175.900 -0.193 0.000 0.987 385 Y CA -0.995 56.912 58.100 -0.322 0.000 1.044 385 Y CB 1.995 40.115 38.460 -0.567 0.000 1.245 385 Y HN 0.716 nan 8.280 nan 0.000 0.461 386 D N 2.047 122.585 120.400 0.229 0.000 2.277 386 D HA 0.148 4.788 4.640 0.001 0.000 0.249 386 D C -0.994 175.551 176.300 0.407 0.000 1.134 386 D CA -0.234 53.940 54.000 0.290 0.000 0.863 386 D CB 0.503 41.423 40.800 0.200 0.000 1.143 386 D HN 0.310 nan 8.370 nan 0.000 0.458 387 F N 3.378 123.560 119.950 0.387 0.000 2.429 387 F HA 0.363 4.890 4.527 0.001 0.000 0.348 387 F C -0.434 175.251 175.800 -0.192 0.000 1.109 387 F CA 0.067 58.179 58.000 0.187 0.000 1.232 387 F CB 0.780 39.948 39.000 0.280 0.000 1.157 387 F HN 0.267 nan 8.300 nan 0.000 0.564 388 D N 4.640 124.054 120.400 -1.643 0.000 2.819 388 D HA 0.220 4.860 4.640 0.001 0.000 0.232 388 D C 0.190 175.870 176.300 -1.034 0.000 1.160 388 D CA -0.445 52.997 54.000 -0.931 0.000 0.858 388 D CB 2.340 42.847 40.800 -0.488 0.000 1.610 388 D HN 0.539 nan 8.370 nan 0.000 0.481 389 R N 1.323 121.558 120.500 -0.442 0.000 2.052 389 R HA 0.154 4.494 4.340 0.001 0.000 0.224 389 R C 1.365 177.416 176.300 -0.415 0.000 1.149 389 R CA 1.299 57.162 56.100 -0.396 0.000 0.962 389 R CB -0.136 29.968 30.300 -0.327 0.000 0.856 389 R HN 0.352 nan 8.270 nan 0.000 0.433 390 F N -0.673 119.220 119.950 -0.095 0.000 2.732 390 F HA 0.374 4.902 4.527 0.001 0.000 0.303 390 F C 0.408 176.177 175.800 -0.052 0.000 1.110 390 F CA -0.109 57.860 58.000 -0.051 0.000 1.355 390 F CB 0.574 39.559 39.000 -0.025 0.000 1.081 390 F HN -0.094 nan 8.300 nan 0.000 0.565 391 S N -0.291 115.430 115.700 0.036 0.000 2.570 391 S HA 0.400 4.870 4.470 0.001 0.000 0.270 391 S C -0.723 173.872 174.600 -0.008 0.000 1.149 391 S CA -0.970 57.246 58.200 0.026 0.000 0.837 391 S CB 1.238 64.465 63.200 0.045 0.000 1.124 391 S HN 0.144 nan 8.310 nan 0.000 0.465 392 R N 1.897 122.425 120.500 0.047 0.000 2.523 392 R HA 0.003 4.344 4.340 0.001 0.000 0.281 392 R C -0.682 175.694 176.300 0.127 0.000 0.969 392 R CA 0.214 56.374 56.100 0.100 0.000 1.093 392 R CB -0.146 30.205 30.300 0.086 0.000 0.917 392 R HN 0.675 nan 8.270 nan 0.000 0.408 393 H N 2.355 121.412 119.070 -0.021 0.000 3.034 393 H HA -0.034 4.522 4.556 0.001 0.000 0.324 393 H C -0.502 174.934 175.328 0.180 0.000 1.015 393 H CA 0.586 56.661 56.048 0.044 0.000 1.429 393 H CB 0.252 30.025 29.762 0.018 0.000 1.429 393 H HN 0.437 nan 8.280 nan 0.000 0.585 394 D N 2.651 123.221 120.400 0.284 0.000 2.277 394 D HA 0.086 4.726 4.640 0.001 0.000 0.249 394 D C 0.108 176.601 176.300 0.322 0.000 1.134 394 D CA -0.669 53.484 54.000 0.256 0.000 0.863 394 D CB 1.155 42.042 40.800 0.146 0.000 1.143 394 D HN 0.269 nan 8.370 nan 0.000 0.458 395 L N 3.263 124.615 121.223 0.215 0.000 2.410 395 L HA 0.136 4.476 4.340 0.001 0.000 0.273 395 L C 0.707 177.503 176.870 -0.123 0.000 1.144 395 L CA 0.394 55.127 54.840 -0.178 0.000 0.863 395 L CB 0.329 42.259 42.059 -0.216 0.000 1.140 395 L HN 0.455 nan 8.230 nan 0.000 0.463 396 I N 3.614 124.072 120.570 -0.187 0.000 2.494 396 I HA 0.310 4.480 4.170 0.001 0.000 0.250 396 I C 1.179 177.236 176.117 -0.100 0.000 1.112 396 I CA 0.777 62.025 61.300 -0.087 0.000 1.438 396 I CB -0.157 37.816 38.000 -0.044 0.000 1.111 396 I HN 0.811 nan 8.210 nan 0.000 0.431 397 G N -0.224 108.478 108.800 -0.163 0.000 2.320 397 G HA2 0.394 4.354 3.960 0.001 0.000 0.296 397 G HA3 0.394 4.354 3.960 0.001 0.000 0.296 397 G C -1.806 173.010 174.900 -0.140 0.000 1.306 397 G CA -0.637 44.389 45.100 -0.123 0.000 0.836 397 G HN 0.035 nan 8.290 nan 0.000 0.517 398 Q N -1.447 118.282 119.800 -0.120 0.000 2.421 398 Q HA 0.686 5.026 4.340 0.001 0.000 0.280 398 Q C -0.940 174.925 176.000 -0.224 0.000 1.085 398 Q CA -1.186 54.517 55.803 -0.167 0.000 0.807 398 Q CB 3.332 31.979 28.738 -0.152 0.000 1.405 398 Q HN 1.290 nan 8.270 nan 0.000 0.419 399 V N -1.663 118.052 119.914 -0.331 0.000 2.760 399 V HA 0.771 4.891 4.120 0.001 0.000 0.309 399 V C -1.099 174.596 176.094 -0.666 0.000 1.077 399 V CA -0.680 61.404 62.300 -0.359 0.000 0.910 399 V CB 1.877 33.640 31.823 -0.100 0.000 1.008 399 V HN 0.526 nan 8.190 nan 0.000 0.424 400 V N 5.760 125.230 119.914 -0.740 0.000 2.398 400 V HA 0.487 4.607 4.120 0.001 0.000 0.286 400 V C 0.017 175.680 176.094 -0.717 0.000 1.026 400 V CA -0.548 61.216 62.300 -0.893 0.000 0.868 400 V CB 1.500 32.511 31.823 -1.353 0.000 0.982 400 V HN 0.846 nan 8.190 nan 0.000 0.443 401 L N 4.114 124.996 121.223 -0.569 0.000 2.255 401 L HA 0.407 4.747 4.340 0.001 0.000 0.289 401 L C 0.398 177.148 176.870 -0.200 0.000 1.046 401 L CA -0.270 54.364 54.840 -0.344 0.000 0.816 401 L CB 1.172 42.981 42.059 -0.417 0.000 1.197 401 L HN 0.665 nan 8.230 nan 0.000 0.427 402 D N 3.055 123.451 120.400 -0.007 0.000 2.314 402 D HA -0.063 4.577 4.640 0.001 0.000 0.252 402 D C 0.235 176.549 176.300 0.024 0.000 1.295 402 D CA -0.209 53.862 54.000 0.118 0.000 0.995 402 D CB 0.529 41.504 40.800 0.292 0.000 1.125 402 D HN 0.550 nan 8.370 nan 0.000 0.537 403 N N 0.984 119.707 118.700 0.037 0.000 1.801 403 N HA -0.183 4.557 4.740 0.001 0.000 0.315 403 N C 0.972 176.460 175.510 -0.037 0.000 1.326 403 N CA 0.455 53.500 53.050 -0.008 0.000 0.840 403 N CB -0.340 38.150 38.487 0.004 0.000 1.126 403 N HN 0.430 nan 8.380 nan 0.000 0.499 404 L N 1.484 122.657 121.223 -0.083 0.000 2.093 404 L HA -0.134 4.206 4.340 0.001 0.000 0.208 404 L C 2.388 179.202 176.870 -0.093 0.000 1.085 404 L CA 0.508 55.283 54.840 -0.109 0.000 0.755 404 L CB -0.395 41.566 42.059 -0.164 0.000 0.904 404 L HN 0.534 nan 8.230 nan 0.000 0.435 405 L N 0.626 121.787 121.223 -0.103 0.000 1.971 405 L HA -0.272 4.068 4.340 0.001 0.000 0.215 405 L C 2.485 179.345 176.870 -0.017 0.000 1.072 405 L CA 2.158 56.945 54.840 -0.088 0.000 0.758 405 L CB -0.626 41.392 42.059 -0.068 0.000 0.889 405 L HN 0.420 nan 8.230 nan 0.000 0.433 406 E N -0.459 119.741 120.200 -0.000 0.000 2.110 406 E HA -0.248 4.102 4.350 0.001 0.000 0.193 406 E C 2.195 178.816 176.600 0.036 0.000 0.988 406 E CA 1.021 57.436 56.400 0.026 0.000 0.804 406 E CB -0.098 29.617 29.700 0.025 0.000 0.745 406 E HN 0.379 nan 8.360 nan 0.000 0.458 407 L N 0.734 121.974 121.223 0.028 0.000 2.046 407 L HA -0.179 4.161 4.340 0.001 0.000 0.208 407 L C 2.364 179.266 176.870 0.054 0.000 1.077 407 L CA 1.822 56.691 54.840 0.048 0.000 0.747 407 L CB -0.609 41.476 42.059 0.043 0.000 0.896 407 L HN 0.071 nan 8.230 nan 0.000 0.432 408 A N -1.182 121.659 122.820 0.036 0.000 1.897 408 A HA -0.194 4.127 4.320 0.001 0.000 0.215 408 A C 2.285 179.913 177.584 0.073 0.000 1.181 408 A CA 1.265 53.333 52.037 0.051 0.000 0.620 408 A CB -0.550 18.474 19.000 0.041 0.000 0.821 408 A HN 0.426 nan 8.150 nan 0.000 0.443 409 E N -1.207 119.041 120.200 0.081 0.000 2.273 409 E HA -0.144 4.207 4.350 0.001 0.000 0.198 409 E C 0.080 176.741 176.600 0.101 0.000 1.002 409 E CA 0.960 57.431 56.400 0.118 0.000 0.828 409 E CB -0.006 29.767 29.700 0.122 0.000 0.747 409 E HN 0.693 nan 8.360 nan 0.000 0.491 410 Q N -1.432 118.416 119.800 0.080 0.000 2.849 410 Q HA 0.168 4.508 4.340 0.001 0.000 0.267 410 Q C -2.667 173.374 176.000 0.067 0.000 0.957 410 Q CA -1.192 54.654 55.803 0.072 0.000 0.856 410 Q CB 1.825 30.603 28.738 0.067 0.000 1.740 410 Q HN -0.005 nan 8.270 nan 0.000 0.441 411 P HA 0.638 nan 4.420 nan 0.000 0.314 411 P C -2.734 174.602 177.300 0.061 0.000 1.306 411 P CA -1.502 61.634 63.100 0.060 0.000 0.782 411 P CB 0.532 32.266 31.700 0.055 0.000 1.337 412 P HA 0.349 nan 4.420 nan 0.000 0.280 412 P C -0.949 176.377 177.300 0.044 0.000 1.477 412 P CA -0.090 63.040 63.100 0.049 0.000 1.057 412 P CB 0.587 32.313 31.700 0.044 0.000 1.181 413 D N 0.929 121.357 120.400 0.046 0.000 3.102 413 D HA -0.121 4.520 4.640 0.001 0.000 0.210 413 D C -0.231 176.098 176.300 0.049 0.000 1.077 413 D CA 0.478 54.503 54.000 0.041 0.000 0.969 413 D CB -0.987 39.833 40.800 0.033 0.000 1.084 413 D HN 0.399 nan 8.370 nan 0.000 0.432 414 R N 0.907 121.441 120.500 0.057 0.000 2.419 414 R HA 0.338 4.679 4.340 0.001 0.000 0.305 414 R C -2.242 174.102 176.300 0.073 0.000 1.242 414 R CA -1.261 54.882 56.100 0.071 0.000 1.105 414 R CB 0.621 30.964 30.300 0.071 0.000 1.116 414 R HN 0.048 nan 8.270 nan 0.000 0.523 415 P HA -0.045 nan 4.420 nan 0.000 0.267 415 P C -0.640 176.653 177.300 -0.011 0.000 1.200 415 P CA 0.052 63.139 63.100 -0.021 0.000 0.772 415 P CB 0.521 32.160 31.700 -0.102 0.000 0.855 416 L N -0.169 120.994 121.223 -0.100 0.000 2.325 416 L HA 0.751 5.092 4.340 0.001 0.000 0.278 416 L C -0.916 175.721 176.870 -0.390 0.000 1.023 416 L CA -0.771 54.041 54.840 -0.046 0.000 0.811 416 L CB 1.140 43.250 42.059 0.084 0.000 1.249 416 L HN 0.249 nan 8.230 nan 0.000 0.431 417 W N 1.410 122.591 121.300 -0.199 0.000 2.627 417 W HA 0.750 5.411 4.660 0.001 0.000 0.339 417 W C -0.199 176.210 176.519 -0.183 0.000 1.058 417 W CA -0.520 56.663 57.345 -0.271 0.000 1.223 417 W CB 1.533 30.905 29.460 -0.147 0.000 1.389 417 W HN 0.319 nan 8.180 nan 0.000 0.541 418 R N 1.396 121.904 120.500 0.013 0.000 2.686 418 R HA 0.270 4.610 4.340 0.001 0.000 0.283 418 R C -1.179 175.159 176.300 0.063 0.000 0.978 418 R CA -1.024 55.121 56.100 0.075 0.000 0.897 418 R CB 1.720 32.079 30.300 0.098 0.000 1.192 418 R HN 0.436 nan 8.270 nan 0.000 0.457 419 D N 2.311 122.720 120.400 0.016 0.000 2.350 419 D HA 0.189 4.829 4.640 0.001 0.000 0.249 419 D C 0.494 176.715 176.300 -0.131 0.000 1.119 419 D CA 0.026 53.980 54.000 -0.077 0.000 0.886 419 D CB 1.064 41.739 40.800 -0.209 0.000 1.195 419 D HN 0.315 nan 8.370 nan 0.000 0.437 420 I N 2.560 123.080 120.570 -0.082 0.000 2.494 420 I HA -0.028 4.142 4.170 0.001 0.000 0.289 420 I C 0.495 176.530 176.117 -0.136 0.000 1.106 420 I CA -0.305 60.947 61.300 -0.080 0.000 1.369 420 I CB 0.164 38.148 38.000 -0.027 0.000 1.410 420 I HN 0.095 nan 8.210 nan 0.000 0.523 421 L N 7.650 128.782 121.223 -0.152 0.000 2.536 421 L HA 0.121 4.462 4.340 0.001 0.000 0.282 421 L C 0.606 177.443 176.870 -0.056 0.000 1.147 421 L CA 0.041 54.806 54.840 -0.126 0.000 0.936 421 L CB -0.645 41.365 42.059 -0.083 0.000 1.279 421 L HN 0.576 nan 8.230 nan 0.000 0.461 422 E N 2.256 122.436 120.200 -0.034 0.000 2.392 422 E HA 0.509 4.860 4.350 0.001 0.000 0.264 422 E C 0.372 176.987 176.600 0.026 0.000 1.024 422 E CA 0.234 56.630 56.400 -0.006 0.000 0.903 422 E CB 1.004 30.707 29.700 0.005 0.000 0.963 422 E HN 0.712 nan 8.360 nan 0.000 0.432 423 G N 1.329 110.142 108.800 0.022 0.000 2.238 423 G HA2 0.326 4.286 3.960 0.001 0.000 0.276 423 G HA3 0.326 4.286 3.960 0.001 0.000 0.276 423 G C -0.240 174.679 174.900 0.032 0.000 1.744 423 G CA -0.685 44.440 45.100 0.041 0.000 0.912 423 G HN 0.662 nan 8.290 nan 0.000 0.744 424 G N -0.003 108.819 108.800 0.037 0.000 2.224 424 G HA2 0.494 4.454 3.960 0.001 0.000 0.239 424 G HA3 0.494 4.454 3.960 0.001 0.000 0.239 424 G C 0.503 175.427 174.900 0.039 0.000 1.240 424 G CA 1.020 46.142 45.100 0.036 0.000 0.896 424 G HN 1.690 nan 8.290 nan 0.000 0.496 425 S N 2.237 117.962 115.700 0.041 0.000 2.721 425 S HA 0.356 4.826 4.470 0.001 0.000 0.264 425 S C 0.087 174.730 174.600 0.071 0.000 1.161 425 S CA -0.758 57.472 58.200 0.050 0.000 1.113 425 S CB 0.598 63.822 63.200 0.041 0.000 1.079 425 S HN 0.701 nan 8.310 nan 0.000 0.479 426 E N 2.359 122.596 120.200 0.063 0.000 2.869 426 E HA 0.261 4.611 4.350 0.001 0.000 0.258 426 E C 0.919 177.559 176.600 0.067 0.000 1.354 426 E CA -0.759 55.681 56.400 0.067 0.000 1.065 426 E CB 0.464 30.194 29.700 0.049 0.000 1.215 426 E HN 0.600 nan 8.360 nan 0.000 0.659 427 K N 0.019 120.453 120.400 0.057 0.000 2.173 427 K HA -0.161 4.160 4.320 0.001 0.000 0.207 427 K C 0.042 176.657 176.600 0.025 0.000 1.046 427 K CA 1.342 57.655 56.287 0.043 0.000 0.929 427 K CB -0.073 32.444 32.500 0.028 0.000 0.720 427 K HN 0.421 nan 8.250 nan 0.000 0.453 428 A N 1.946 124.780 122.820 0.024 0.000 2.273 428 A HA 0.180 4.500 4.320 0.001 0.000 0.320 428 A C -1.277 176.320 177.584 0.021 0.000 1.358 428 A CA -0.761 51.285 52.037 0.014 0.000 0.910 428 A CB 0.783 19.792 19.000 0.014 0.000 1.159 428 A HN 0.287 nan 8.150 nan 0.000 0.526 429 D N 2.277 122.684 120.400 0.012 0.000 2.255 429 D HA 0.357 4.997 4.640 0.001 0.000 0.249 429 D C 1.003 177.322 176.300 0.032 0.000 1.078 429 D CA -0.354 53.660 54.000 0.024 0.000 0.896 429 D CB 0.889 41.697 40.800 0.013 0.000 1.194 429 D HN 0.366 nan 8.370 nan 0.000 0.429 430 L N 2.286 123.538 121.223 0.048 0.000 2.179 430 L HA 0.257 4.597 4.340 0.001 0.000 0.208 430 L C 1.423 178.339 176.870 0.077 0.000 1.096 430 L CA 0.714 55.589 54.840 0.059 0.000 0.779 430 L CB -0.727 41.368 42.059 0.061 0.000 0.922 430 L HN 0.684 nan 8.230 nan 0.000 0.443 431 G N -0.113 108.740 108.800 0.089 0.000 2.357 431 G HA2 0.006 3.966 3.960 0.001 0.000 0.643 431 G HA3 0.006 3.966 3.960 0.001 0.000 0.643 431 G C -1.496 173.505 174.900 0.169 0.000 1.358 431 G CA -0.955 44.215 45.100 0.117 0.000 0.986 431 G HN 0.009 nan 8.290 nan 0.000 0.620 432 E N -1.112 119.220 120.200 0.220 0.000 2.202 432 E HA 0.739 5.089 4.350 0.001 0.000 0.272 432 E C -0.421 176.504 176.600 0.541 0.000 0.951 432 E CA -0.752 55.859 56.400 0.352 0.000 0.813 432 E CB 2.338 32.188 29.700 0.249 0.000 1.151 432 E HN 0.791 nan 8.360 nan 0.000 0.398 433 L N 2.433 123.969 121.223 0.521 0.000 2.362 433 L HA 0.568 4.909 4.340 0.001 0.000 0.275 433 L C -1.335 175.593 176.870 0.096 0.000 0.998 433 L CA -0.511 54.549 54.840 0.366 0.000 0.820 433 L CB 1.524 43.794 42.059 0.351 0.000 1.270 433 L HN 0.386 nan 8.230 nan 0.000 0.415 434 N N 4.102 122.578 118.700 -0.374 0.000 2.400 434 N HA 0.734 5.474 4.740 0.001 0.000 0.288 434 N C -1.495 173.879 175.510 -0.227 0.000 1.024 434 N CA -0.205 52.338 53.050 -0.844 0.000 0.894 434 N CB 0.896 38.350 38.487 -1.722 0.000 1.173 434 N HN 0.477 nan 8.380 nan 0.000 0.487 435 F N 0.052 119.903 119.950 -0.164 0.000 2.678 435 F HA 0.570 5.097 4.527 0.000 0.000 0.308 435 F C -0.048 175.794 175.800 0.070 0.000 1.118 435 F CA -1.215 56.777 58.000 -0.013 0.000 0.959 435 F CB 0.213 39.252 39.000 0.066 0.000 1.305 435 F HN 0.324 nan 8.300 nan 0.000 0.443 436 S N 1.754 117.639 115.700 0.308 0.000 2.646 436 S HA 0.872 5.342 4.470 0.001 0.000 0.273 436 S C -1.182 173.647 174.600 0.382 0.000 1.168 436 S CA -0.511 57.840 58.200 0.252 0.000 1.013 436 S CB 1.601 64.876 63.200 0.126 0.000 1.098 436 S HN 1.063 nan 8.310 nan 0.000 0.544 437 L N -0.246 121.113 121.223 0.226 0.000 2.830 437 L HA 0.439 4.780 4.340 0.001 0.000 0.259 437 L C -1.542 175.345 176.870 0.028 0.000 0.943 437 L CA -0.159 54.746 54.840 0.109 0.000 0.997 437 L CB 1.287 43.323 42.059 -0.038 0.000 1.427 437 L HN 1.082 nan 8.230 nan 0.000 0.456 438 C N 4.487 123.803 119.300 0.028 0.000 2.446 438 C HA 0.642 5.103 4.460 0.001 0.000 0.329 438 C C -1.399 173.624 174.990 0.055 0.000 1.166 438 C CA -0.614 58.417 59.018 0.023 0.000 1.341 438 C CB 0.659 28.413 27.740 0.024 0.000 1.970 438 C HN 0.718 nan 8.230 nan 0.000 0.452 439 Y N 7.320 127.548 120.300 -0.120 0.000 2.334 439 Y HA 0.659 5.210 4.550 0.001 0.000 0.336 439 Y C -0.782 175.071 175.900 -0.078 0.000 0.960 439 Y CA -1.125 56.903 58.100 -0.119 0.000 1.164 439 Y CB 0.773 39.104 38.460 -0.215 0.000 1.155 439 Y HN 0.547 nan 8.280 nan 0.000 0.478 440 L N 10.053 130.939 121.223 -0.561 0.000 2.312 440 L HA 0.304 4.645 4.340 0.001 0.000 0.287 440 L C -1.880 174.487 176.870 -0.837 0.000 1.091 440 L CA -2.216 52.319 54.840 -0.508 0.000 0.846 440 L CB 0.697 42.592 42.059 -0.274 0.000 1.219 440 L HN 0.563 nan 8.230 nan 0.000 0.439 441 P HA -0.068 nan 4.420 nan 0.000 0.217 441 P C 1.473 178.639 177.300 -0.223 0.000 1.151 441 P CA 1.008 63.839 63.100 -0.449 0.000 0.828 441 P CB 0.137 31.781 31.700 -0.094 0.000 0.788 442 T N -2.388 112.059 114.554 -0.178 0.000 2.929 442 T HA -0.024 4.326 4.350 0.001 0.000 0.271 442 T C 1.678 176.318 174.700 -0.099 0.000 1.085 442 T CA 1.440 63.477 62.100 -0.104 0.000 1.125 442 T CB -0.690 68.128 68.868 -0.084 0.000 0.874 442 T HN 0.092 nan 8.240 nan 0.000 0.494 443 A N -0.084 122.648 122.820 -0.147 0.000 2.498 443 A HA 0.683 5.003 4.320 0.001 0.000 0.238 443 A C 1.859 179.387 177.584 -0.094 0.000 1.225 443 A CA 0.512 52.487 52.037 -0.102 0.000 0.978 443 A CB -0.133 18.811 19.000 -0.095 0.000 1.142 443 A HN 1.046 nan 8.150 nan 0.000 0.552 444 G N -0.215 108.483 108.800 -0.169 0.000 2.155 444 G HA2 -0.220 3.741 3.960 0.001 0.000 0.257 444 G HA3 -0.220 3.741 3.960 0.001 0.000 0.257 444 G C 0.109 175.023 174.900 0.024 0.000 0.983 444 G CA 0.437 45.511 45.100 -0.043 0.000 0.676 444 G HN 0.484 nan 8.290 nan 0.000 0.528 445 L N 0.436 121.607 121.223 -0.088 0.000 2.315 445 L HA 0.537 4.878 4.340 0.001 0.000 0.283 445 L C 0.675 177.592 176.870 0.078 0.000 1.089 445 L CA -0.500 54.344 54.840 0.006 0.000 0.833 445 L CB 1.204 43.243 42.059 -0.034 0.000 1.170 445 L HN 0.309 nan 8.230 nan 0.000 0.442 446 L N 4.299 125.680 121.223 0.262 0.000 2.296 446 L HA 0.537 4.877 4.340 0.001 0.000 0.286 446 L C -0.520 176.495 176.870 0.241 0.000 1.023 446 L CA 0.065 55.097 54.840 0.320 0.000 0.812 446 L CB 1.649 43.920 42.059 0.355 0.000 1.223 446 L HN 0.485 nan 8.230 nan 0.000 0.421 447 T N 3.958 118.609 114.554 0.161 0.000 2.840 447 T HA 0.329 4.679 4.350 0.001 0.000 0.287 447 T C 0.980 175.757 174.700 0.127 0.000 0.991 447 T CA -0.643 61.534 62.100 0.128 0.000 0.964 447 T CB 1.750 70.657 68.868 0.066 0.000 0.954 447 T HN 0.394 nan 8.240 nan 0.000 0.438 448 V N 1.471 121.472 119.914 0.144 0.000 2.300 448 V HA 0.045 4.165 4.120 0.001 0.000 0.241 448 V C 0.862 177.030 176.094 0.124 0.000 1.034 448 V CA 0.492 62.860 62.300 0.114 0.000 1.021 448 V CB -1.133 30.731 31.823 0.068 0.000 0.662 448 V HN 1.158 nan 8.190 nan 0.000 0.458 449 T N 2.670 117.276 114.554 0.086 0.000 2.995 449 T HA -0.122 4.228 4.350 0.001 0.000 0.456 449 T C -0.318 174.460 174.700 0.129 0.000 0.777 449 T CA -0.115 62.040 62.100 0.092 0.000 2.404 449 T CB -1.277 67.649 68.868 0.095 0.000 1.682 449 T HN 0.203 nan 8.240 nan 0.000 0.624 450 I N 3.512 124.132 120.570 0.083 0.000 2.517 450 I HA 0.156 4.326 4.170 0.001 0.000 0.285 450 I C 1.867 178.082 176.117 0.164 0.000 1.106 450 I CA -0.329 61.033 61.300 0.103 0.000 1.402 450 I CB 0.131 38.089 38.000 -0.071 0.000 1.399 450 I HN 0.578 nan 8.210 nan 0.000 0.535 451 I N 5.841 126.502 120.570 0.152 0.000 2.499 451 I HA -0.004 4.166 4.170 0.001 0.000 0.243 451 I C 0.941 177.145 176.117 0.145 0.000 1.085 451 I CA 0.763 62.122 61.300 0.098 0.000 1.422 451 I CB 0.043 38.024 38.000 -0.032 0.000 1.165 451 I HN 0.624 nan 8.210 nan 0.000 0.440 452 K N 0.567 121.034 120.400 0.112 0.000 2.680 452 K HA 0.777 5.097 4.320 0.001 0.000 0.295 452 K C -1.684 175.035 176.600 0.199 0.000 1.052 452 K CA -0.937 55.447 56.287 0.161 0.000 0.863 452 K CB 2.049 34.605 32.500 0.093 0.000 1.549 452 K HN -0.044 nan 8.250 nan 0.000 0.391 453 A N 0.306 123.294 122.820 0.280 0.000 2.539 453 A HA 0.714 5.034 4.320 0.001 0.000 0.296 453 A C -1.415 176.369 177.584 0.334 0.000 1.073 453 A CA -0.502 51.747 52.037 0.355 0.000 0.700 453 A CB 2.033 21.218 19.000 0.307 0.000 1.296 453 A HN 0.688 nan 8.150 nan 0.000 0.405 454 S N 1.013 116.917 115.700 0.340 0.000 2.536 454 S HA 0.519 4.989 4.470 0.001 0.000 0.287 454 S C 0.183 174.843 174.600 0.099 0.000 1.101 454 S CA -0.030 58.272 58.200 0.170 0.000 0.950 454 S CB 0.924 64.156 63.200 0.054 0.000 1.056 454 S HN 1.783 nan 8.310 nan 0.000 0.481 455 N N 1.823 120.543 118.700 0.034 0.000 2.721 455 N HA -0.152 4.589 4.740 0.001 0.000 0.249 455 N C -0.453 175.080 175.510 0.038 0.000 1.072 455 N CA 0.420 53.465 53.050 -0.007 0.000 0.710 455 N CB -1.578 36.855 38.487 -0.089 0.000 0.993 455 N HN 0.550 nan 8.380 nan 0.000 0.547 456 L N 0.424 121.695 121.223 0.079 0.000 2.489 456 L HA 0.019 4.359 4.340 0.001 0.000 0.285 456 L C 1.307 178.222 176.870 0.075 0.000 1.259 456 L CA 1.034 55.930 54.840 0.094 0.000 0.828 456 L CB 0.135 42.263 42.059 0.116 0.000 1.094 456 L HN 0.192 nan 8.230 nan 0.000 0.524 457 K N 1.688 122.132 120.400 0.073 0.000 2.234 457 K HA 0.461 4.781 4.320 0.001 0.000 0.282 457 K C -0.617 176.029 176.600 0.076 0.000 1.039 457 K CA -0.576 55.746 56.287 0.060 0.000 0.928 457 K CB 0.835 33.364 32.500 0.048 0.000 1.039 457 K HN 0.710 nan 8.250 nan 0.000 0.470 458 A N 5.113 127.975 122.820 0.069 0.000 2.488 458 A HA 0.120 4.440 4.320 0.001 0.000 0.249 458 A C 0.626 178.242 177.584 0.053 0.000 1.083 458 A CA 0.068 52.149 52.037 0.074 0.000 0.768 458 A CB 0.222 19.236 19.000 0.023 0.000 1.017 458 A HN 0.855 nan 8.150 nan 0.000 0.496 459 M N 0.654 120.296 119.600 0.070 0.000 2.296 459 M HA 0.158 4.638 4.480 0.001 0.000 0.291 459 M C -0.475 175.855 176.300 0.049 0.000 1.013 459 M CA 0.271 55.606 55.300 0.059 0.000 1.089 459 M CB -0.183 32.463 32.600 0.077 0.000 1.677 459 M HN 0.602 nan 8.290 nan 0.000 0.584 460 D N 0.764 121.196 120.400 0.053 0.000 2.217 460 D HA 0.334 4.974 4.640 0.001 0.000 0.248 460 D C 1.198 177.494 176.300 -0.007 0.000 1.008 460 D CA -0.417 53.605 54.000 0.037 0.000 0.914 460 D CB 2.512 43.355 40.800 0.071 0.000 1.182 460 D HN 0.017 nan 8.370 nan 0.000 0.451 461 L N 0.671 121.887 121.223 -0.011 0.000 2.131 461 L HA -0.177 4.163 4.340 0.001 0.000 0.210 461 L C 2.679 179.513 176.870 -0.060 0.000 1.092 461 L CA 1.244 56.063 54.840 -0.033 0.000 0.759 461 L CB -0.590 41.456 42.059 -0.022 0.000 0.903 461 L HN 0.557 nan 8.230 nan 0.000 0.435 462 T N -2.981 111.548 114.554 -0.042 0.000 2.737 462 T HA -0.134 4.217 4.350 0.001 0.000 0.269 462 T C 1.494 176.078 174.700 -0.193 0.000 1.040 462 T CA 1.651 63.716 62.100 -0.058 0.000 1.142 462 T CB -0.090 68.789 68.868 0.017 0.000 0.861 462 T HN 0.524 nan 8.240 nan 0.000 0.456 463 G N -0.811 107.822 108.800 -0.278 0.000 2.935 463 G HA2 0.128 4.088 3.960 0.001 0.000 0.213 463 G HA3 0.128 4.088 3.960 0.001 0.000 0.213 463 G C 0.073 174.511 174.900 -0.770 0.000 0.984 463 G CA -0.172 44.564 45.100 -0.607 0.000 0.790 463 G HN 0.534 nan 8.290 nan 0.000 0.538 464 F N 0.495 120.461 119.950 0.027 0.000 3.430 464 F HA 0.803 5.330 4.527 0.001 0.000 0.299 464 F C 0.415 176.244 175.800 0.049 0.000 1.472 464 F CA -0.690 57.330 58.000 0.033 0.000 1.004 464 F CB 1.103 40.121 39.000 0.031 0.000 1.708 464 F HN 0.020 nan 8.300 nan 0.000 0.435 465 S N -0.790 115.105 115.700 0.325 0.000 2.550 465 S HA 0.380 4.850 4.470 0.001 0.000 0.270 465 S C -2.132 172.590 174.600 0.203 0.000 1.145 465 S CA -0.840 57.489 58.200 0.216 0.000 0.852 465 S CB 1.997 65.303 63.200 0.177 0.000 1.119 465 S HN 0.324 nan 8.310 nan 0.000 0.465 466 D N 2.584 123.115 120.400 0.219 0.000 2.622 466 D HA 0.371 5.011 4.640 0.001 0.000 0.262 466 D C -2.625 173.852 176.300 0.295 0.000 1.189 466 D CA -1.409 52.723 54.000 0.220 0.000 0.985 466 D CB 0.500 41.438 40.800 0.231 0.000 0.994 466 D HN 0.127 nan 8.370 nan 0.000 0.513 467 P HA 0.208 nan 4.420 nan 0.000 0.275 467 P C -0.865 176.714 177.300 0.464 0.000 1.227 467 P CA -0.360 62.928 63.100 0.314 0.000 0.781 467 P CB 0.378 32.244 31.700 0.277 0.000 0.906 468 Y N -0.536 119.882 120.300 0.197 0.000 2.677 468 Y HA 0.805 5.355 4.550 0.001 0.000 0.334 468 Y C -1.570 174.292 175.900 -0.065 0.000 1.154 468 Y CA -1.590 56.565 58.100 0.092 0.000 1.070 468 Y CB 0.840 39.358 38.460 0.098 0.000 1.294 468 Y HN 0.032 nan 8.280 nan 0.000 0.475 469 V N 1.896 121.665 119.914 -0.242 0.000 2.487 469 V HA 0.394 4.514 4.120 0.001 0.000 0.298 469 V C -0.735 175.262 176.094 -0.162 0.000 1.028 469 V CA -1.062 61.050 62.300 -0.314 0.000 0.860 469 V CB 1.455 33.039 31.823 -0.398 0.000 0.991 469 V HN 0.745 nan 8.190 nan 0.000 0.427 470 K N 3.811 124.105 120.400 -0.177 0.000 2.334 470 K HA 0.730 5.050 4.320 0.001 0.000 0.265 470 K C -0.246 176.318 176.600 -0.060 0.000 1.039 470 K CA -0.328 55.926 56.287 -0.054 0.000 0.920 470 K CB 1.172 33.649 32.500 -0.039 0.000 1.160 470 K HN 0.866 nan 8.250 nan 0.000 0.451 471 A N 2.898 125.713 122.820 -0.009 0.000 2.301 471 A HA 0.491 4.811 4.320 0.001 0.000 0.298 471 A C -0.795 176.834 177.584 0.076 0.000 1.185 471 A CA -0.567 51.465 52.037 -0.008 0.000 0.830 471 A CB 0.662 19.689 19.000 0.045 0.000 1.112 471 A HN 0.711 nan 8.150 nan 0.000 0.508 472 S N 2.192 117.849 115.700 -0.071 0.000 2.614 472 S HA 0.524 4.994 4.470 0.001 0.000 0.288 472 S C -0.804 173.643 174.600 -0.256 0.000 1.137 472 S CA -0.688 57.462 58.200 -0.083 0.000 0.992 472 S CB 1.112 64.290 63.200 -0.037 0.000 1.026 472 S HN 0.692 nan 8.310 nan 0.000 0.486 473 L N 3.196 124.203 121.223 -0.359 0.000 2.455 473 L HA 0.479 4.819 4.340 0.001 0.000 0.272 473 L C -0.738 175.990 176.870 -0.237 0.000 1.174 473 L CA 0.306 54.900 54.840 -0.409 0.000 0.869 473 L CB -0.061 41.749 42.059 -0.415 0.000 1.130 473 L HN 0.717 nan 8.230 nan 0.000 0.474 474 I N 3.612 124.028 120.570 -0.257 0.000 2.499 474 I HA 0.334 4.505 4.170 0.001 0.000 0.288 474 I C -0.575 175.410 176.117 -0.221 0.000 1.048 474 I CA -0.392 60.783 61.300 -0.209 0.000 1.062 474 I CB 1.947 39.819 38.000 -0.214 0.000 1.238 474 I HN 0.535 nan 8.210 nan 0.000 0.426 475 S N 5.492 121.095 115.700 -0.163 0.000 2.733 475 S HA 0.317 4.787 4.470 0.001 0.000 0.294 475 S C -0.467 174.063 174.600 -0.116 0.000 1.149 475 S CA -0.387 57.721 58.200 -0.153 0.000 1.034 475 S CB 0.617 63.745 63.200 -0.121 0.000 1.015 475 S HN 0.729 nan 8.310 nan 0.000 0.486 476 E N 3.027 123.156 120.200 -0.119 0.000 2.252 476 E HA -0.249 4.102 4.350 0.001 0.000 0.218 476 E C 0.954 177.507 176.600 -0.078 0.000 1.253 476 E CA 0.626 56.972 56.400 -0.090 0.000 0.705 476 E CB -1.841 27.817 29.700 -0.070 0.000 1.172 476 E HN 1.454 nan 8.360 nan 0.000 0.369 477 G N 0.579 109.326 108.800 -0.088 0.000 2.284 477 G HA2 -0.439 3.521 3.960 0.001 0.000 0.261 477 G HA3 -0.439 3.521 3.960 0.001 0.000 0.261 477 G C 0.413 175.272 174.900 -0.068 0.000 0.997 477 G CA 0.736 45.792 45.100 -0.074 0.000 0.621 477 G HN 0.488 nan 8.290 nan 0.000 0.534 478 R N 0.781 121.240 120.500 -0.068 0.000 2.357 478 R HA 0.554 4.894 4.340 0.001 0.000 0.296 478 R C 0.499 176.759 176.300 -0.067 0.000 1.052 478 R CA -0.767 55.299 56.100 -0.058 0.000 0.988 478 R CB 0.492 30.763 30.300 -0.047 0.000 1.025 478 R HN 0.130 nan 8.270 nan 0.000 0.469 479 R N 5.563 126.030 120.500 -0.055 0.000 2.216 479 R HA 0.109 4.449 4.340 0.001 0.000 0.332 479 R C -0.006 176.272 176.300 -0.037 0.000 1.056 479 R CA 0.111 56.178 56.100 -0.055 0.000 0.901 479 R CB 0.483 30.758 30.300 -0.043 0.000 1.039 479 R HN 0.838 nan 8.270 nan 0.000 0.456 480 L N 2.680 123.878 121.223 -0.042 0.000 2.388 480 L HA 0.285 4.625 4.340 0.001 0.000 0.209 480 L C 0.473 177.360 176.870 0.029 0.000 1.061 480 L CA 0.470 55.302 54.840 -0.014 0.000 0.834 480 L CB 0.076 42.119 42.059 -0.026 0.000 1.029 480 L HN 0.348 nan 8.230 nan 0.000 0.473 481 K N 1.057 121.488 120.400 0.051 0.000 2.579 481 K HA 0.272 4.592 4.320 0.001 0.000 0.257 481 K C -1.419 175.317 176.600 0.228 0.000 0.950 481 K CA -0.351 56.027 56.287 0.152 0.000 0.862 481 K CB 2.659 35.316 32.500 0.262 0.000 1.317 481 K HN -0.001 nan 8.250 nan 0.000 0.436 482 K N 1.119 121.631 120.400 0.186 0.000 2.168 482 K HA 0.772 5.092 4.320 0.001 0.000 0.239 482 K C -0.616 176.099 176.600 0.191 0.000 0.999 482 K CA -0.849 55.551 56.287 0.188 0.000 0.900 482 K CB 1.735 34.292 32.500 0.095 0.000 1.111 482 K HN 0.316 nan 8.250 nan 0.000 0.452 483 R N 0.507 121.106 120.500 0.165 0.000 2.560 483 R HA 0.278 4.618 4.340 0.001 0.000 0.267 483 R C -1.733 174.604 176.300 0.061 0.000 1.150 483 R CA -0.400 55.728 56.100 0.046 0.000 0.997 483 R CB 1.446 31.677 30.300 -0.116 0.000 1.250 483 R HN 0.806 nan 8.270 nan 0.000 0.433 484 K N 1.018 121.447 120.400 0.049 0.000 2.168 484 K HA 0.602 4.922 4.320 0.001 0.000 0.239 484 K C -0.012 176.620 176.600 0.053 0.000 0.999 484 K CA -0.788 55.560 56.287 0.102 0.000 0.900 484 K CB 1.643 34.232 32.500 0.148 0.000 1.111 484 K HN 0.736 nan 8.250 nan 0.000 0.452 485 T N -2.919 111.683 114.554 0.080 0.000 2.844 485 T HA 0.272 4.622 4.350 0.001 0.000 0.274 485 T C 0.466 175.227 174.700 0.103 0.000 0.991 485 T CA -0.797 61.324 62.100 0.035 0.000 0.983 485 T CB 1.385 70.180 68.868 -0.122 0.000 1.310 485 T HN 0.429 nan 8.240 nan 0.000 0.596 486 S N -0.577 115.213 115.700 0.150 0.000 2.587 486 S HA 0.224 4.694 4.470 0.001 0.000 0.260 486 S C 0.741 175.482 174.600 0.234 0.000 1.353 486 S CA -0.790 57.505 58.200 0.158 0.000 0.995 486 S CB -0.504 62.799 63.200 0.171 0.000 0.912 486 S HN 0.568 nan 8.310 nan 0.000 0.568 487 I N 1.938 122.577 120.570 0.115 0.000 3.731 487 I HA 0.238 4.408 4.170 0.001 0.000 0.341 487 I C 0.077 176.258 176.117 0.107 0.000 1.532 487 I CA -0.494 60.869 61.300 0.106 0.000 1.163 487 I CB -1.301 36.610 38.000 -0.148 0.000 1.339 487 I HN 0.459 nan 8.210 nan 0.000 0.449 488 K N 4.022 124.512 120.400 0.150 0.000 2.472 488 K HA -0.125 4.196 4.320 0.001 0.000 0.269 488 K C 0.549 177.171 176.600 0.036 0.000 1.056 488 K CA 0.733 57.035 56.287 0.026 0.000 1.158 488 K CB 0.256 32.684 32.500 -0.120 0.000 0.821 488 K HN 0.577 nan 8.250 nan 0.000 0.486 489 K N 1.827 122.224 120.400 -0.005 0.000 2.123 489 K HA 0.304 4.625 4.320 0.001 0.000 0.259 489 K C -0.100 176.500 176.600 -0.000 0.000 0.960 489 K CA -0.924 55.373 56.287 0.017 0.000 0.872 489 K CB 0.863 33.360 32.500 -0.003 0.000 1.079 489 K HN 0.322 nan 8.250 nan 0.000 0.440 490 N N 0.127 118.856 118.700 0.049 0.000 2.738 490 N HA -0.156 4.584 4.740 0.001 0.000 0.249 490 N C -1.222 174.163 175.510 -0.208 0.000 1.047 490 N CA 1.435 54.507 53.050 0.037 0.000 0.707 490 N CB -1.049 37.476 38.487 0.063 0.000 0.937 490 N HN 0.902 nan 8.380 nan 0.000 0.545 491 T N -1.335 113.131 114.554 -0.147 0.000 2.841 491 T HA 0.719 5.069 4.350 0.001 0.000 0.296 491 T C 0.485 175.140 174.700 -0.075 0.000 1.166 491 T CA -0.574 61.374 62.100 -0.253 0.000 1.007 491 T CB 1.249 70.011 68.868 -0.177 0.000 1.253 491 T HN 0.070 nan 8.240 nan 0.000 0.511 492 L N 1.660 122.842 121.223 -0.069 0.000 3.039 492 L HA 0.469 4.809 4.340 0.001 0.000 0.269 492 L C -0.128 176.766 176.870 0.041 0.000 1.169 492 L CA -0.032 54.838 54.840 0.049 0.000 0.986 492 L CB 0.467 42.595 42.059 0.115 0.000 1.377 492 L HN 0.420 nan 8.230 nan 0.000 0.575 493 N N 0.460 119.155 118.700 -0.008 0.000 2.844 493 N HA 0.278 5.019 4.740 0.001 0.000 0.268 493 N C -2.636 172.860 175.510 -0.024 0.000 1.574 493 N CA -1.109 51.951 53.050 0.017 0.000 0.838 493 N CB 0.858 39.346 38.487 0.003 0.000 1.177 493 N HN -0.083 nan 8.380 nan 0.000 0.495 494 P HA 0.303 nan 4.420 nan 0.000 0.274 494 P C -0.456 176.695 177.300 -0.249 0.000 1.237 494 P CA -0.161 62.812 63.100 -0.211 0.000 0.793 494 P CB 0.931 32.472 31.700 -0.266 0.000 0.977 495 T N 1.677 115.996 114.554 -0.392 0.000 2.841 495 T HA 0.360 4.710 4.350 0.001 0.000 0.285 495 T C -0.239 174.234 174.700 -0.377 0.000 0.991 495 T CA 0.085 62.034 62.100 -0.252 0.000 0.966 495 T CB 0.747 69.550 68.868 -0.108 0.000 0.962 495 T HN 0.279 nan 8.240 nan 0.000 0.438 496 Y N 1.349 121.666 120.300 0.028 0.000 2.569 496 Y HA 0.250 4.800 4.550 0.001 0.000 0.278 496 Y C 1.529 177.441 175.900 0.021 0.000 1.130 496 Y CA -0.494 57.624 58.100 0.029 0.000 1.280 496 Y CB 0.208 38.694 38.460 0.043 0.000 1.379 496 Y HN 0.512 nan 8.280 nan 0.000 0.508 497 N N 1.461 120.275 118.700 0.189 0.000 2.725 497 N HA -0.197 4.544 4.740 0.001 0.000 0.249 497 N C -1.193 174.376 175.510 0.099 0.000 1.103 497 N CA 1.149 54.263 53.050 0.107 0.000 0.707 497 N CB -1.364 37.159 38.487 0.060 0.000 1.043 497 N HN 0.582 nan 8.380 nan 0.000 0.553 498 E N 0.012 120.288 120.200 0.127 0.000 2.175 498 E HA 0.612 4.962 4.350 0.001 0.000 0.278 498 E C -0.070 176.560 176.600 0.050 0.000 0.969 498 E CA -0.609 55.841 56.400 0.083 0.000 0.796 498 E CB 1.323 31.083 29.700 0.100 0.000 1.104 498 E HN 0.297 nan 8.360 nan 0.000 0.395 499 A N 4.268 127.105 122.820 0.027 0.000 2.289 499 A HA 0.464 4.784 4.320 0.001 0.000 0.298 499 A C -0.449 177.124 177.584 -0.017 0.000 1.208 499 A CA -0.535 51.512 52.037 0.016 0.000 0.845 499 A CB 0.210 19.217 19.000 0.013 0.000 1.125 499 A HN 0.574 nan 8.150 nan 0.000 0.517 500 L N 3.289 124.502 121.223 -0.016 0.000 2.307 500 L HA 0.621 4.962 4.340 0.001 0.000 0.284 500 L C -0.736 176.065 176.870 -0.115 0.000 1.023 500 L CA -0.854 53.933 54.840 -0.089 0.000 0.810 500 L CB 1.612 43.654 42.059 -0.029 0.000 1.231 500 L HN 0.436 nan 8.230 nan 0.000 0.423 501 V N 2.086 121.806 119.914 -0.323 0.000 2.680 501 V HA 0.572 4.692 4.120 0.001 0.000 0.309 501 V C -0.805 174.987 176.094 -0.503 0.000 1.052 501 V CA -0.648 61.517 62.300 -0.225 0.000 0.908 501 V CB 2.031 33.785 31.823 -0.116 0.000 1.001 501 V HN 0.417 nan 8.190 nan 0.000 0.431 502 F N 0.535 120.508 119.950 0.038 0.000 2.569 502 F HA 0.460 4.987 4.527 0.001 0.000 0.312 502 F C -0.036 175.805 175.800 0.067 0.000 1.109 502 F CA -0.769 57.258 58.000 0.046 0.000 0.919 502 F CB 1.840 40.872 39.000 0.053 0.000 1.211 502 F HN 0.402 nan 8.300 nan 0.000 0.446 503 D N 2.986 123.516 120.400 0.217 0.000 2.325 503 D HA 0.410 5.050 4.640 0.001 0.000 0.251 503 D C -0.760 175.654 176.300 0.189 0.000 1.196 503 D CA 0.384 54.481 54.000 0.162 0.000 0.866 503 D CB 1.692 42.550 40.800 0.096 0.000 1.101 503 D HN 0.138 nan 8.370 nan 0.000 0.476 504 V N 2.096 122.142 119.914 0.220 0.000 2.567 504 V HA 0.409 4.529 4.120 0.001 0.000 0.298 504 V C 0.293 176.536 176.094 0.249 0.000 1.047 504 V CA -1.119 61.308 62.300 0.212 0.000 0.880 504 V CB 1.735 33.682 31.823 0.207 0.000 1.009 504 V HN 0.647 nan 8.190 nan 0.000 0.429 505 A N 6.538 129.456 122.820 0.163 0.000 2.466 505 A HA 0.484 4.804 4.320 0.001 0.000 0.238 505 A C -1.450 176.260 177.584 0.210 0.000 1.074 505 A CA -0.593 51.536 52.037 0.154 0.000 0.774 505 A CB 0.029 19.084 19.000 0.092 0.000 1.015 505 A HN 0.689 nan 8.150 nan 0.000 0.498 506 P HA -0.123 nan 4.420 nan 0.000 0.219 506 P C 0.994 178.368 177.300 0.124 0.000 1.150 506 P CA 1.309 64.556 63.100 0.246 0.000 0.814 506 P CB 0.121 31.926 31.700 0.176 0.000 0.787 507 E N -0.891 119.361 120.200 0.088 0.000 2.485 507 E HA 0.055 4.406 4.350 0.001 0.000 0.194 507 E C 0.650 177.276 176.600 0.045 0.000 1.098 507 E CA 0.683 57.117 56.400 0.056 0.000 0.878 507 E CB -0.366 29.360 29.700 0.043 0.000 0.939 507 E HN 0.122 nan 8.360 nan 0.000 0.503 508 S N -0.509 115.221 115.700 0.050 0.000 2.692 508 S HA 0.051 4.521 4.470 0.001 0.000 0.269 508 S C 1.765 176.387 174.600 0.037 0.000 1.080 508 S CA 0.376 58.597 58.200 0.035 0.000 1.058 508 S CB 0.377 63.600 63.200 0.039 0.000 0.982 508 S HN 0.233 nan 8.310 nan 0.000 0.534 509 V N 2.417 122.337 119.914 0.010 0.000 2.231 509 V HA -0.258 3.863 4.120 0.001 0.000 0.250 509 V C 2.033 178.312 176.094 0.308 0.000 1.058 509 V CA 2.076 64.412 62.300 0.061 0.000 1.022 509 V CB -1.279 30.249 31.823 -0.492 0.000 0.640 509 V HN 0.439 nan 8.190 nan 0.000 0.445 510 E N 0.774 121.075 120.200 0.169 0.000 2.208 510 E HA -0.299 4.051 4.350 0.001 0.000 0.202 510 E C 1.897 178.527 176.600 0.050 0.000 1.014 510 E CA 1.748 58.253 56.400 0.175 0.000 0.819 510 E CB -0.365 29.382 29.700 0.078 0.000 0.735 510 E HN 0.703 nan 8.360 nan 0.000 0.469 511 N N 0.195 118.888 118.700 -0.012 0.000 2.236 511 N HA 0.008 4.748 4.740 0.001 0.000 0.196 511 N C -0.123 175.280 175.510 -0.179 0.000 1.114 511 N CA -0.023 52.973 53.050 -0.090 0.000 0.859 511 N CB 0.770 39.225 38.487 -0.053 0.000 0.982 511 N HN -0.083 nan 8.380 nan 0.000 0.493 512 V N -1.139 118.643 119.914 -0.219 0.000 3.302 512 V HA 0.911 5.031 4.120 0.001 0.000 0.316 512 V C 0.421 176.045 176.094 -0.783 0.000 1.111 512 V CA 0.077 62.184 62.300 -0.322 0.000 1.029 512 V CB 1.421 33.162 31.823 -0.137 0.000 1.170 512 V HN 0.283 nan 8.190 nan 0.000 0.452 513 G N 0.824 109.211 108.800 -0.687 0.000 2.430 513 G HA2 0.551 4.511 3.960 0.001 0.000 0.300 513 G HA3 0.551 4.511 3.960 0.001 0.000 0.300 513 G C -1.839 172.750 174.900 -0.519 0.000 1.330 513 G CA -0.208 44.319 45.100 -0.956 0.000 0.813 513 G HN 1.379 nan 8.290 nan 0.000 0.487 514 L N -2.250 118.706 121.223 -0.444 0.000 2.472 514 L HA 0.914 5.254 4.340 0.001 0.000 0.260 514 L C -0.558 176.152 176.870 -0.267 0.000 0.963 514 L CA -0.923 53.718 54.840 -0.332 0.000 0.829 514 L CB 2.281 44.134 42.059 -0.343 0.000 1.348 514 L HN 0.671 nan 8.230 nan 0.000 0.408 515 S N 3.683 119.248 115.700 -0.225 0.000 2.461 515 S HA 0.613 5.083 4.470 0.001 0.000 0.322 515 S C -0.202 174.299 174.600 -0.164 0.000 1.063 515 S CA -0.736 57.361 58.200 -0.172 0.000 1.120 515 S CB 0.159 63.279 63.200 -0.134 0.000 0.968 515 S HN 0.487 nan 8.310 nan 0.000 0.467 516 I N 3.661 124.122 120.570 -0.183 0.000 2.472 516 I HA 0.644 4.814 4.170 0.001 0.000 0.290 516 I C 0.435 176.487 176.117 -0.109 0.000 1.016 516 I CA -0.687 60.501 61.300 -0.187 0.000 1.348 516 I CB 0.691 38.507 38.000 -0.306 0.000 1.417 516 I HN 0.736 nan 8.210 nan 0.000 0.521 517 A N 5.911 128.664 122.820 -0.112 0.000 2.429 517 A HA 0.574 4.895 4.320 0.001 0.000 0.289 517 A C -0.828 176.669 177.584 -0.144 0.000 1.043 517 A CA -0.512 51.469 52.037 -0.094 0.000 0.722 517 A CB 1.145 20.091 19.000 -0.089 0.000 1.243 517 A HN 0.380 nan 8.150 nan 0.000 0.415 518 V N 2.650 122.507 119.914 -0.095 0.000 2.508 518 V HA 0.369 4.489 4.120 0.001 0.000 0.281 518 V C 0.044 176.038 176.094 -0.167 0.000 1.041 518 V CA 0.060 62.289 62.300 -0.118 0.000 1.016 518 V CB 1.064 32.892 31.823 0.009 0.000 0.984 518 V HN 0.630 nan 8.190 nan 0.000 0.478 519 V N 3.653 123.365 119.914 -0.336 0.000 2.588 519 V HA 0.342 4.463 4.120 0.001 0.000 0.304 519 V C -0.415 175.629 176.094 -0.083 0.000 1.042 519 V CA -0.911 61.201 62.300 -0.314 0.000 0.877 519 V CB 2.090 33.528 31.823 -0.641 0.000 0.996 519 V HN 0.919 nan 8.190 nan 0.000 0.425 520 D N 2.579 123.028 120.400 0.082 0.000 2.343 520 D HA 0.178 4.819 4.640 0.001 0.000 0.255 520 D C -0.410 176.083 176.300 0.321 0.000 1.187 520 D CA 0.048 54.173 54.000 0.207 0.000 0.875 520 D CB 0.559 41.449 40.800 0.149 0.000 1.136 520 D HN 0.502 nan 8.370 nan 0.000 0.469 521 Y N 3.186 123.674 120.300 0.313 0.000 2.426 521 Y HA 0.190 4.741 4.550 0.001 0.000 0.344 521 Y C 0.339 176.332 175.900 0.155 0.000 1.256 521 Y CA 0.606 58.854 58.100 0.246 0.000 1.451 521 Y CB 1.106 39.651 38.460 0.143 0.000 1.342 521 Y HN 0.504 nan 8.280 nan 0.000 0.600 522 D N 0.404 120.474 120.400 -0.548 0.000 2.119 522 D HA 0.121 4.761 4.640 0.001 0.000 0.311 522 D C -1.007 175.051 176.300 -0.403 0.000 1.155 522 D CA 1.388 55.247 54.000 -0.235 0.000 1.036 522 D CB 0.347 41.092 40.800 -0.092 0.000 1.855 522 D HN 0.731 nan 8.370 nan 0.000 0.523 523 C N -1.666 117.173 119.300 -0.769 0.000 2.959 523 C HA 0.322 4.783 4.460 0.001 0.000 0.327 523 C C 1.175 176.027 174.990 -0.230 0.000 1.315 523 C CA -1.131 57.665 59.018 -0.370 0.000 1.216 523 C CB -0.381 27.348 27.740 -0.019 0.000 1.343 523 C HN 0.231 nan 8.230 nan 0.000 0.454 524 I N 0.873 121.439 120.570 -0.006 0.000 4.392 524 I HA -0.200 3.970 4.170 0.001 0.000 0.094 524 I C 1.802 177.886 176.117 -0.056 0.000 0.627 524 I CA 3.476 64.784 61.300 0.014 0.000 0.842 524 I CB -1.258 36.776 38.000 0.056 0.000 0.745 524 I HN 1.752 nan 8.210 nan 0.000 0.198 525 G N -2.846 105.883 108.800 -0.119 0.000 5.364 525 G HA2 0.287 4.248 3.960 0.001 0.000 0.220 525 G HA3 0.287 4.248 3.960 0.001 0.000 0.220 525 G C -0.032 174.688 174.900 -0.300 0.000 0.838 525 G CA -0.093 44.889 45.100 -0.196 0.000 0.727 525 G HN 0.525 nan 8.290 nan 0.000 0.303 526 H N 0.892 119.891 119.070 -0.118 0.000 2.469 526 H HA 0.247 4.804 4.556 0.001 0.000 0.286 526 H C 0.433 175.702 175.328 -0.097 0.000 1.106 526 H CA -0.668 55.326 56.048 -0.090 0.000 1.055 526 H CB 0.280 29.993 29.762 -0.081 0.000 1.618 526 H HN 0.118 nan 8.280 nan 0.000 0.559 527 N N 2.612 121.292 118.700 -0.032 0.000 2.458 527 N HA -0.040 4.701 4.740 0.001 0.000 0.258 527 N C 0.075 175.619 175.510 0.057 0.000 1.219 527 N CA 0.345 53.402 53.050 0.012 0.000 0.902 527 N CB 0.770 39.327 38.487 0.118 0.000 1.076 527 N HN 0.603 nan 8.380 nan 0.000 0.455 528 E N -0.136 120.103 120.200 0.064 0.000 2.171 528 E HA 0.382 4.732 4.350 0.001 0.000 0.271 528 E C -0.687 175.936 176.600 0.039 0.000 0.916 528 E CA -0.972 55.458 56.400 0.049 0.000 0.774 528 E CB 1.259 30.986 29.700 0.045 0.000 1.128 528 E HN 0.057 nan 8.360 nan 0.000 0.403 529 V N 4.643 124.566 119.914 0.016 0.000 2.655 529 V HA -0.020 4.101 4.120 0.001 0.000 0.300 529 V C 1.287 177.384 176.094 0.006 0.000 1.044 529 V CA 0.289 62.584 62.300 -0.009 0.000 1.095 529 V CB 0.536 32.349 31.823 -0.017 0.000 0.952 529 V HN 0.792 nan 8.190 nan 0.000 0.485 530 I N 2.321 122.892 120.570 0.002 0.000 2.512 530 I HA 0.334 4.505 4.170 0.001 0.000 0.247 530 I C 1.142 177.275 176.117 0.027 0.000 1.094 530 I CA 1.132 62.447 61.300 0.026 0.000 1.427 530 I CB 0.103 38.128 38.000 0.042 0.000 1.149 530 I HN 0.759 nan 8.210 nan 0.000 0.438 531 G N -0.200 108.611 108.800 0.018 0.000 2.623 531 G HA2 0.583 4.544 3.960 0.001 0.000 0.290 531 G HA3 0.583 4.544 3.960 0.001 0.000 0.290 531 G C -1.686 173.224 174.900 0.017 0.000 1.437 531 G CA -0.296 44.822 45.100 0.030 0.000 0.798 531 G HN -0.152 nan 8.290 nan 0.000 0.488 532 V N -1.188 118.742 119.914 0.026 0.000 3.160 532 V HA 0.814 4.935 4.120 0.001 0.000 0.310 532 V C -0.135 175.982 176.094 0.038 0.000 1.181 532 V CA -0.609 61.698 62.300 0.011 0.000 1.047 532 V CB 1.656 33.473 31.823 -0.011 0.000 1.068 532 V HN 1.744 nan 8.190 nan 0.000 0.441 533 C N 1.187 120.497 119.300 0.017 0.000 3.090 533 C HA 0.876 5.336 4.460 0.001 0.000 0.347 533 C C -0.860 174.102 174.990 -0.047 0.000 1.147 533 C CA -0.878 58.155 59.018 0.025 0.000 1.305 533 C CB 1.465 29.269 27.740 0.107 0.000 1.692 533 C HN 0.903 nan 8.230 nan 0.000 0.506 534 R N 0.781 121.244 120.500 -0.060 0.000 2.573 534 R HA 0.905 5.245 4.340 0.001 0.000 0.272 534 R C -0.888 175.330 176.300 -0.135 0.000 1.009 534 R CA -0.613 55.422 56.100 -0.108 0.000 1.059 534 R CB 1.529 31.772 30.300 -0.095 0.000 1.112 534 R HN 0.947 nan 8.270 nan 0.000 0.517 535 V N 1.755 121.569 119.914 -0.166 0.000 2.789 535 V HA 0.765 4.885 4.120 0.001 0.000 0.300 535 V C -0.775 175.106 176.094 -0.355 0.000 1.184 535 V CA 0.672 62.900 62.300 -0.120 0.000 0.930 535 V CB 1.557 33.405 31.823 0.042 0.000 1.041 535 V HN 0.920 nan 8.190 nan 0.000 0.430 536 G N 6.597 115.179 108.800 -0.363 0.000 2.353 536 G HA2 0.212 4.173 3.960 0.001 0.000 0.424 536 G HA3 0.212 4.173 3.960 0.001 0.000 0.424 536 G C -3.561 171.114 174.900 -0.374 0.000 1.320 536 G CA -0.316 44.291 45.100 -0.822 0.000 0.995 536 G HN 0.695 nan 8.290 nan 0.000 0.580 537 P HA 0.473 nan 4.420 nan 0.000 0.274 537 P C 0.262 177.442 177.300 -0.200 0.000 1.260 537 P CA 0.377 63.364 63.100 -0.188 0.000 0.793 537 P CB 0.447 32.050 31.700 -0.161 0.000 1.048 538 E N -2.596 117.527 120.200 -0.128 0.000 2.722 538 E HA -0.203 4.147 4.350 0.001 0.000 0.265 538 E C -0.822 175.709 176.600 -0.116 0.000 1.081 538 E CA 0.813 57.144 56.400 -0.115 0.000 0.781 538 E CB -1.780 27.838 29.700 -0.136 0.000 1.372 538 E HN 0.526 nan 8.360 nan 0.000 0.423 539 A N -0.443 122.317 122.820 -0.101 0.000 2.304 539 A HA 0.812 5.133 4.320 0.001 0.000 0.323 539 A C 1.419 178.980 177.584 -0.037 0.000 1.195 539 A CA 0.124 52.112 52.037 -0.081 0.000 0.826 539 A CB 1.153 20.101 19.000 -0.088 0.000 1.184 539 A HN 0.452 nan 8.150 nan 0.000 0.496 540 A N 1.878 124.681 122.820 -0.027 0.000 1.859 540 A HA -0.125 4.196 4.320 0.001 0.000 0.218 540 A C 1.110 178.704 177.584 0.016 0.000 1.209 540 A CA 1.933 53.967 52.037 -0.006 0.000 0.639 540 A CB -0.598 18.402 19.000 -0.000 0.000 0.835 540 A HN 0.786 nan 8.150 nan 0.000 0.450 541 D N -0.719 119.703 120.400 0.038 0.000 2.348 541 D HA 0.262 4.902 4.640 0.001 0.000 0.253 541 D C -1.647 174.703 176.300 0.083 0.000 1.161 541 D CA -2.041 52.003 54.000 0.074 0.000 0.876 541 D CB 1.142 42.014 40.800 0.121 0.000 1.160 541 D HN -0.046 nan 8.370 nan 0.000 0.459 542 P HA -0.205 nan 4.420 nan 0.000 0.216 542 P C 1.119 178.489 177.300 0.116 0.000 1.157 542 P CA 1.419 64.565 63.100 0.077 0.000 0.880 542 P CB 0.022 31.761 31.700 0.065 0.000 0.791 543 H N -0.494 118.601 119.070 0.042 0.000 2.422 543 H HA -0.091 4.465 4.556 0.001 0.000 0.298 543 H C 1.989 177.410 175.328 0.155 0.000 1.098 543 H CA 2.057 58.129 56.048 0.039 0.000 1.315 543 H CB -0.919 28.854 29.762 0.018 0.000 1.382 543 H HN 0.044 nan 8.280 nan 0.000 0.523 544 G N 0.367 109.243 108.800 0.127 0.000 2.402 544 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 544 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 544 G C 1.661 176.611 174.900 0.084 0.000 1.162 544 G CA 0.771 45.925 45.100 0.089 0.000 0.777 544 G HN 0.591 nan 8.290 nan 0.000 0.539 545 R N 0.886 121.424 120.500 0.064 0.000 2.246 545 R HA 0.178 4.518 4.340 0.001 0.000 0.199 545 R C 2.111 178.481 176.300 0.118 0.000 0.984 545 R CA 1.139 57.287 56.100 0.080 0.000 1.015 545 R CB -0.389 29.928 30.300 0.028 0.000 0.930 545 R HN 0.576 nan 8.270 nan 0.000 0.475 546 E N 1.270 121.519 120.200 0.082 0.000 2.204 546 E HA -0.244 4.106 4.350 0.001 0.000 0.194 546 E C 1.740 178.405 176.600 0.109 0.000 0.989 546 E CA 1.064 57.507 56.400 0.072 0.000 0.824 546 E CB -0.416 29.307 29.700 0.039 0.000 0.756 546 E HN 0.647 nan 8.360 nan 0.000 0.477 547 H N -1.374 117.675 119.070 -0.034 0.000 2.395 547 H HA -0.097 4.460 4.556 0.001 0.000 0.299 547 H C 1.280 176.701 175.328 0.155 0.000 1.070 547 H CA 0.984 57.044 56.048 0.019 0.000 1.356 547 H CB -0.048 29.725 29.762 0.017 0.000 1.401 547 H HN 0.304 nan 8.280 nan 0.000 0.524 548 W N 1.061 122.337 121.300 -0.039 0.000 2.518 548 W HA 0.059 4.719 4.660 0.001 0.000 0.273 548 W C 2.612 179.102 176.519 -0.048 0.000 1.247 548 W CA 1.550 58.831 57.345 -0.107 0.000 1.288 548 W CB -0.130 29.261 29.460 -0.115 0.000 1.107 548 W HN 0.278 nan 8.180 nan 0.000 0.586 549 A N 0.576 123.513 122.820 0.195 0.000 1.898 549 A HA -0.230 4.091 4.320 0.001 0.000 0.216 549 A C 1.800 179.414 177.584 0.050 0.000 1.181 549 A CA 1.911 54.018 52.037 0.116 0.000 0.620 549 A CB -0.879 18.183 19.000 0.105 0.000 0.819 549 A HN 0.528 nan 8.150 nan 0.000 0.442 550 E N -0.853 119.390 120.200 0.071 0.000 2.489 550 E HA 0.062 4.413 4.350 0.001 0.000 0.193 550 E C 1.760 178.373 176.600 0.023 0.000 1.057 550 E CA 0.417 56.856 56.400 0.067 0.000 0.866 550 E CB -0.252 29.526 29.700 0.128 0.000 0.916 550 E HN 0.652 nan 8.360 nan 0.000 0.500 551 M N 0.896 120.455 119.600 -0.069 0.000 2.077 551 M HA -0.020 4.460 4.480 0.001 0.000 0.261 551 M C 0.227 176.428 176.300 -0.164 0.000 1.070 551 M CA 0.883 56.078 55.300 -0.176 0.000 1.125 551 M CB 0.182 32.509 32.600 -0.455 0.000 1.339 551 M HN 0.085 nan 8.290 nan 0.000 0.409 552 L N 0.713 121.804 121.223 -0.220 0.000 2.476 552 L HA 0.179 4.519 4.340 0.001 0.000 0.264 552 L C 1.469 178.317 176.870 -0.037 0.000 1.224 552 L CA 1.035 55.809 54.840 -0.110 0.000 0.821 552 L CB -0.524 41.462 42.059 -0.122 0.000 1.101 552 L HN 0.616 nan 8.230 nan 0.000 0.488 553 A N 1.452 124.268 122.820 -0.006 0.000 3.829 553 A HA -0.261 4.059 4.320 0.001 0.000 0.264 553 A C 0.614 178.202 177.584 0.007 0.000 0.998 553 A CA 1.400 53.441 52.037 0.006 0.000 1.270 553 A CB -2.048 16.958 19.000 0.011 0.000 1.063 553 A HN 0.782 nan 8.150 nan 0.000 0.879 554 N N -0.906 117.795 118.700 0.003 0.000 2.703 554 N HA 0.428 5.168 4.740 0.001 0.000 0.283 554 N C -2.262 173.247 175.510 -0.001 0.000 1.851 554 N CA -0.806 52.247 53.050 0.004 0.000 0.826 554 N CB 1.174 39.667 38.487 0.010 0.000 1.239 554 N HN 0.182 nan 8.380 nan 0.000 0.495 555 P HA -0.248 nan 4.420 nan 0.000 0.208 555 P C 0.256 177.541 177.300 -0.025 0.000 0.999 555 P CA 1.642 64.739 63.100 -0.005 0.000 0.988 555 P CB 0.233 31.921 31.700 -0.020 0.000 0.745 556 R N -0.510 119.970 120.500 -0.034 0.000 2.547 556 R HA 0.149 4.489 4.340 0.001 0.000 0.258 556 R C 0.763 177.051 176.300 -0.020 0.000 1.115 556 R CA -0.003 56.074 56.100 -0.039 0.000 1.152 556 R CB -0.357 29.916 30.300 -0.045 0.000 1.221 556 R HN 0.262 nan 8.270 nan 0.000 0.539 557 K N 2.325 122.719 120.400 -0.010 0.000 2.307 557 K HA 0.292 4.613 4.320 0.001 0.000 0.263 557 K C -2.509 174.095 176.600 0.007 0.000 0.973 557 K CA -2.233 54.053 56.287 -0.002 0.000 0.846 557 K CB 1.563 34.064 32.500 0.001 0.000 1.100 557 K HN -0.162 nan 8.250 nan 0.000 0.438 558 P HA -0.001 nan 4.420 nan 0.000 0.276 558 P C -0.452 176.868 177.300 0.033 0.000 1.235 558 P CA -0.416 62.702 63.100 0.030 0.000 0.772 558 P CB 1.027 32.744 31.700 0.028 0.000 0.871 559 V N 0.846 120.806 119.914 0.077 0.000 2.347 559 V HA 0.450 4.571 4.120 0.001 0.000 0.280 559 V C 0.047 176.188 176.094 0.079 0.000 1.021 559 V CA -0.898 61.447 62.300 0.076 0.000 0.847 559 V CB 1.246 33.173 31.823 0.173 0.000 0.990 559 V HN 0.492 nan 8.190 nan 0.000 0.444 560 E N 4.071 124.184 120.200 -0.146 0.000 2.301 560 E HA 0.467 4.818 4.350 0.001 0.000 0.275 560 E C -1.078 175.166 176.600 -0.594 0.000 1.030 560 E CA -0.519 55.727 56.400 -0.257 0.000 0.852 560 E CB 0.685 30.253 29.700 -0.220 0.000 1.060 560 E HN 0.924 nan 8.360 nan 0.000 0.401 561 H N 2.340 121.086 119.070 -0.541 0.000 3.112 561 H HA 0.114 4.670 4.556 0.001 0.000 0.347 561 H C -1.468 173.421 175.328 -0.732 0.000 1.188 561 H CA -0.712 54.938 56.048 -0.664 0.000 1.240 561 H CB 0.419 29.488 29.762 -1.155 0.000 1.920 561 H HN 0.589 nan 8.280 nan 0.000 0.535 562 W N 2.383 123.525 121.300 -0.264 0.000 2.313 562 W HA 0.386 5.047 4.660 0.000 0.000 0.328 562 W C 0.430 176.743 176.519 -0.344 0.000 1.197 562 W CA 0.123 57.330 57.345 -0.230 0.000 1.235 562 W CB 0.764 30.159 29.460 -0.107 0.000 1.158 562 W HN 0.377 nan 8.180 nan 0.000 0.578 563 H N 1.271 120.523 119.070 0.304 0.000 2.851 563 H HA 0.151 4.707 4.556 0.001 0.000 0.372 563 H C -1.019 174.470 175.328 0.269 0.000 1.158 563 H CA -1.050 55.166 56.048 0.279 0.000 1.159 563 H CB 2.134 32.035 29.762 0.232 0.000 1.757 563 H HN 0.236 nan 8.280 nan 0.000 0.546 564 Q N 2.263 122.261 119.800 0.330 0.000 2.288 564 Q HA 0.266 4.607 4.340 0.001 0.000 0.258 564 Q C -0.883 175.241 176.000 0.206 0.000 0.957 564 Q CA -0.389 55.545 55.803 0.219 0.000 0.919 564 Q CB 0.357 29.178 28.738 0.139 0.000 1.185 564 Q HN 0.471 nan 8.270 nan 0.000 0.408 565 L N 4.475 125.807 121.223 0.182 0.000 2.410 565 L HA 0.361 4.702 4.340 0.001 0.000 0.273 565 L C -0.527 176.403 176.870 0.099 0.000 1.152 565 L CA -0.537 54.387 54.840 0.139 0.000 0.855 565 L CB 0.605 42.741 42.059 0.129 0.000 1.129 565 L HN 0.482 nan 8.230 nan 0.000 0.463 566 V N 1.649 121.608 119.914 0.076 0.000 3.001 566 V HA 0.306 4.426 4.120 0.001 0.000 0.314 566 V C -0.064 176.053 176.094 0.039 0.000 1.099 566 V CA -1.162 61.172 62.300 0.057 0.000 0.989 566 V CB 2.078 33.933 31.823 0.054 0.000 1.040 566 V HN 0.568 nan 8.190 nan 0.000 0.434 567 E N 1.407 121.626 120.200 0.033 0.000 2.502 567 E HA -0.066 4.284 4.350 0.001 0.000 0.261 567 E C 0.941 177.550 176.600 0.015 0.000 0.974 567 E CA 0.315 56.729 56.400 0.023 0.000 0.936 567 E CB 0.978 30.692 29.700 0.022 0.000 0.926 567 E HN 0.829 nan 8.360 nan 0.000 0.459 568 E N 3.217 123.422 120.200 0.009 0.000 2.171 568 E HA -0.199 4.152 4.350 0.001 0.000 0.197 568 E C 0.436 177.034 176.600 -0.002 0.000 0.997 568 E CA 1.441 57.841 56.400 -0.000 0.000 0.810 568 E CB 0.204 29.902 29.700 -0.003 0.000 0.738 568 E HN 0.055 nan 8.360 nan 0.000 0.467 569 K N 0.485 120.887 120.400 0.002 0.000 3.226 569 K HA 0.089 4.409 4.320 0.001 0.000 0.268 569 K C 0.169 176.770 176.600 0.003 0.000 1.217 569 K CA 0.709 56.996 56.287 0.001 0.000 1.242 569 K CB -0.234 32.268 32.500 0.003 0.000 1.389 569 K HN 0.337 nan 8.250 nan 0.000 0.406 570 T N -3.216 111.339 114.554 0.001 0.000 3.192 570 T HA 0.255 4.605 4.350 0.001 0.000 0.295 570 T C 0.329 175.026 174.700 -0.005 0.000 0.947 570 T CA -0.444 61.657 62.100 0.002 0.000 0.916 570 T CB 0.300 69.174 68.868 0.010 0.000 1.169 570 T HN -0.102 nan 8.240 nan 0.000 0.540 571 L N 1.192 122.408 121.223 -0.012 0.000 2.301 571 L HA 0.909 5.250 4.340 0.001 0.000 0.249 571 L C -0.628 176.227 176.870 -0.025 0.000 1.069 571 L CA -0.915 53.912 54.840 -0.022 0.000 0.865 571 L CB 0.869 42.910 42.059 -0.030 0.000 1.467 571 L HN 0.409 nan 8.230 nan 0.000 0.419 572 S N -1.204 114.476 115.700 -0.033 0.000 2.481 572 S HA 0.483 4.953 4.470 0.001 0.000 0.262 572 S C -0.764 173.811 174.600 -0.041 0.000 1.061 572 S CA -0.591 57.589 58.200 -0.033 0.000 1.039 572 S CB 0.914 64.099 63.200 -0.025 0.000 1.170 572 S HN 0.444 nan 8.310 nan 0.000 0.437 573 S N 0.000 115.673 115.700 -0.045 0.000 2.498 573 S HA 0.000 4.470 4.470 0.001 0.000 0.327 573 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 573 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 573 S HN 0.000 nan 8.310 nan 0.000 0.517