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 1dqv_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 LVEEK 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 0.000 174.910 174.900 0.016 0.000 0.946 295 G CA 0.000 45.109 45.100 0.015 0.000 0.502 296 A N 3.791 126.620 122.820 0.014 0.000 1.690 296 A HA 0.597 4.916 4.320 -0.001 0.000 0.213 296 A C -0.432 177.159 177.584 0.012 0.000 1.785 296 A CA 0.862 52.907 52.037 0.014 0.000 1.230 296 A CB -0.255 18.751 19.000 0.010 0.000 1.175 296 A HN 0.500 nan 8.150 nan 0.000 0.468 297 P HA -0.052 nan 4.420 nan 0.000 0.226 297 P C -0.047 177.259 177.300 0.010 0.000 1.146 297 P CA 0.845 63.950 63.100 0.009 0.000 0.773 297 P CB -0.651 31.055 31.700 0.010 0.000 0.772 298 C N 1.349 120.656 119.300 0.011 0.000 2.305 298 C HA 0.518 4.978 4.460 -0.001 0.000 0.378 298 C C 1.898 176.899 174.990 0.019 0.000 1.047 298 C CA -0.943 58.081 59.018 0.010 0.000 1.385 298 C CB -1.462 26.280 27.740 0.004 0.000 1.825 298 C HN 0.265 nan 8.230 nan 0.000 0.508 299 G N 3.561 112.372 108.800 0.019 0.000 2.207 299 G HA2 -0.058 3.902 3.960 -0.001 0.000 1.018 299 G HA3 -0.058 3.902 3.960 -0.001 0.000 1.018 299 G C 0.216 175.154 174.900 0.063 0.000 1.109 299 G CA -0.063 45.056 45.100 0.031 0.000 1.606 299 G HN 0.904 nan 8.290 nan 0.000 0.890 300 R N -1.413 119.149 120.500 0.104 0.000 2.744 300 R HA 0.718 5.057 4.340 -0.001 0.000 0.279 300 R C -1.264 175.175 176.300 0.232 0.000 0.977 300 R CA -0.992 55.218 56.100 0.182 0.000 0.906 300 R CB 1.882 32.318 30.300 0.226 0.000 1.197 300 R HN 0.520 nan 8.270 nan 0.000 0.463 301 I N 0.776 121.458 120.570 0.186 0.000 2.509 301 I HA 0.255 4.425 4.170 -0.001 0.000 0.293 301 I C -0.780 175.227 176.117 -0.184 0.000 1.020 301 I CA -0.615 60.714 61.300 0.049 0.000 1.088 301 I CB 2.409 40.437 38.000 0.047 0.000 1.267 301 I HN 0.783 nan 8.210 nan 0.000 0.430 302 S N 7.176 122.521 115.700 -0.592 0.000 2.442 302 S HA 0.688 5.158 4.470 -0.001 0.000 0.297 302 S C -0.822 173.476 174.600 -0.504 0.000 1.131 302 S CA -0.439 57.086 58.200 -1.125 0.000 1.092 302 S CB 0.363 62.347 63.200 -2.027 0.000 0.998 302 S HN 0.432 nan 8.310 nan 0.000 0.478 303 F N 2.296 122.003 119.950 -0.406 0.000 2.643 303 F HA 0.943 5.469 4.527 -0.000 0.000 0.314 303 F C -0.720 174.991 175.800 -0.148 0.000 1.096 303 F CA -1.271 56.606 58.000 -0.204 0.000 0.953 303 F CB 0.975 39.939 39.000 -0.059 0.000 1.345 303 F HN 0.640 nan 8.300 nan 0.000 0.468 304 A N 2.103 125.075 122.820 0.253 0.000 2.454 304 A HA 0.933 5.252 4.320 -0.001 0.000 0.302 304 A C -1.593 176.135 177.584 0.239 0.000 1.079 304 A CA -0.749 51.381 52.037 0.155 0.000 0.731 304 A CB 1.869 20.880 19.000 0.018 0.000 1.299 304 A HN 1.647 nan 8.150 nan 0.000 0.413 305 L N -0.553 120.774 121.223 0.174 0.000 2.526 305 L HA 0.852 5.192 4.340 -0.001 0.000 0.263 305 L C -0.947 175.966 176.870 0.072 0.000 0.943 305 L CA -0.837 54.065 54.840 0.103 0.000 0.859 305 L CB 1.769 43.877 42.059 0.083 0.000 1.313 305 L HN 0.814 nan 8.230 nan 0.000 0.406 306 R N 2.675 123.207 120.500 0.054 0.000 2.854 306 R HA 0.421 4.761 4.340 -0.001 0.000 0.271 306 R C -2.085 174.273 176.300 0.096 0.000 0.994 306 R CA -0.643 55.504 56.100 0.079 0.000 0.945 306 R CB 2.172 32.518 30.300 0.076 0.000 1.194 306 R HN 0.981 nan 8.270 nan 0.000 0.476 307 Y N 4.707 124.946 120.300 -0.102 0.000 2.944 307 Y HA 0.271 4.820 4.550 -0.001 0.000 0.335 307 Y C -0.087 175.560 175.900 -0.422 0.000 1.075 307 Y CA -0.884 57.059 58.100 -0.260 0.000 1.240 307 Y CB 0.553 38.801 38.460 -0.354 0.000 1.167 307 Y HN 0.542 nan 8.280 nan 0.000 0.555 308 L N 5.285 126.525 121.223 0.027 0.000 2.678 308 L HA -0.126 4.214 4.340 -0.001 0.000 0.285 308 L C -1.055 175.618 176.870 -0.329 0.000 1.233 308 L CA 0.834 55.637 54.840 -0.061 0.000 0.920 308 L CB 0.189 42.275 42.059 0.044 0.000 1.176 308 L HN 0.544 nan 8.230 nan 0.000 0.495 309 Y N 3.354 123.562 120.300 -0.153 0.000 2.419 309 Y HA 0.557 5.107 4.550 -0.001 0.000 0.328 309 Y C 1.150 176.989 175.900 -0.100 0.000 1.162 309 Y CA 0.325 58.296 58.100 -0.216 0.000 1.174 309 Y CB 1.797 40.136 38.460 -0.203 0.000 1.228 309 Y HN 0.767 nan 8.280 nan 0.000 0.473 310 G N 0.052 108.897 108.800 0.074 0.000 2.729 310 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.216 310 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.216 310 G C 1.276 176.198 174.900 0.036 0.000 1.252 310 G CA 0.487 45.617 45.100 0.050 0.000 0.751 310 G HN 0.553 nan 8.290 nan 0.000 0.527 311 S N 1.138 116.858 115.700 0.033 0.000 2.501 311 S HA 0.298 4.768 4.470 -0.001 0.000 0.220 311 S C 0.828 175.465 174.600 0.061 0.000 0.997 311 S CA 1.063 59.290 58.200 0.045 0.000 0.919 311 S CB -0.039 63.192 63.200 0.051 0.000 0.778 311 S HN 0.783 nan 8.310 nan 0.000 0.523 312 D N 1.149 121.572 120.400 0.039 0.000 2.870 312 D HA -0.149 4.491 4.640 -0.001 0.000 0.228 312 D C -0.203 176.270 176.300 0.288 0.000 1.147 312 D CA 0.743 54.813 54.000 0.117 0.000 0.757 312 D CB -1.320 39.549 40.800 0.116 0.000 1.091 312 D HN 0.505 nan 8.370 nan 0.000 0.429 313 Q N -0.131 119.818 119.800 0.248 0.000 2.215 313 Q HA 0.621 4.960 4.340 -0.001 0.000 0.256 313 Q C -0.113 176.032 176.000 0.243 0.000 0.972 313 Q CA -0.832 55.099 55.803 0.212 0.000 0.889 313 Q CB 2.231 31.053 28.738 0.139 0.000 1.281 313 Q HN 0.291 nan 8.270 nan 0.000 0.456 314 L N 2.471 123.745 121.223 0.086 0.000 2.301 314 L HA 0.404 4.744 4.340 -0.001 0.000 0.278 314 L C -1.147 175.739 176.870 0.027 0.000 1.022 314 L CA -0.830 53.971 54.840 -0.066 0.000 0.854 314 L CB 0.841 42.727 42.059 -0.289 0.000 1.226 314 L HN 0.430 nan 8.230 nan 0.000 0.429 315 V N 5.333 125.273 119.914 0.043 0.000 2.732 315 V HA 0.341 4.461 4.120 -0.001 0.000 0.297 315 V C 0.109 176.198 176.094 -0.009 0.000 1.060 315 V CA -0.310 62.012 62.300 0.036 0.000 1.038 315 V CB 1.642 33.486 31.823 0.034 0.000 1.003 315 V HN 0.504 nan 8.190 nan 0.000 0.481 316 V N 5.100 125.006 119.914 -0.014 0.000 2.733 316 V HA 0.531 4.651 4.120 -0.001 0.000 0.306 316 V C -0.401 175.663 176.094 -0.049 0.000 1.084 316 V CA -0.836 61.450 62.300 -0.025 0.000 0.905 316 V CB 2.260 34.049 31.823 -0.057 0.000 1.010 316 V HN 0.870 nan 8.190 nan 0.000 0.424 317 R N 4.547 125.041 120.500 -0.010 0.000 2.437 317 R HA 0.636 4.976 4.340 -0.001 0.000 0.310 317 R C -1.102 175.198 176.300 0.000 0.000 0.955 317 R CA -0.680 55.382 56.100 -0.064 0.000 0.851 317 R CB 1.830 32.103 30.300 -0.045 0.000 1.161 317 R HN 0.481 nan 8.270 nan 0.000 0.446 318 I N 5.522 126.051 120.570 -0.069 0.000 2.315 318 I HA 0.106 4.275 4.170 -0.001 0.000 0.291 318 I C 0.962 177.111 176.117 0.053 0.000 1.006 318 I CA -0.002 61.288 61.300 -0.017 0.000 1.265 318 I CB 1.049 38.989 38.000 -0.100 0.000 1.387 318 I HN 0.684 nan 8.210 nan 0.000 0.475 319 L N 5.171 126.403 121.223 0.015 0.000 2.208 319 L HA 0.146 4.486 4.340 -0.001 0.000 0.196 319 L C 0.738 177.557 176.870 -0.084 0.000 1.130 319 L CA 0.495 55.300 54.840 -0.058 0.000 0.791 319 L CB -0.082 41.869 42.059 -0.179 0.000 0.969 319 L HN 0.718 nan 8.230 nan 0.000 0.468 320 Q N -0.959 118.724 119.800 -0.196 0.000 2.738 320 Q HA 0.731 5.070 4.340 -0.001 0.000 0.301 320 Q C -1.903 173.962 176.000 -0.226 0.000 0.901 320 Q CA -0.946 54.684 55.803 -0.288 0.000 0.756 320 Q CB 2.303 30.901 28.738 -0.235 0.000 1.463 320 Q HN 0.094 nan 8.270 nan 0.000 0.432 321 A N 0.846 123.541 122.820 -0.209 0.000 2.498 321 A HA 0.820 5.140 4.320 -0.001 0.000 0.298 321 A C -1.585 176.007 177.584 0.014 0.000 1.075 321 A CA -0.771 51.246 52.037 -0.034 0.000 0.714 321 A CB 1.559 20.539 19.000 -0.033 0.000 1.299 321 A HN 0.567 nan 8.150 nan 0.000 0.407 322 L N 0.942 122.233 121.223 0.114 0.000 2.354 322 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 322 L C -0.669 176.206 176.870 0.009 0.000 1.005 322 L CA -0.755 54.112 54.840 0.045 0.000 0.819 322 L CB 1.803 43.892 42.059 0.050 0.000 1.311 322 L HN 0.833 nan 8.230 nan 0.000 0.423 323 D N 2.017 122.398 120.400 -0.032 0.000 2.735 323 D HA -0.179 4.461 4.640 -0.001 0.000 0.235 323 D C -0.470 175.820 176.300 -0.018 0.000 1.175 323 D CA 0.737 54.717 54.000 -0.033 0.000 0.683 323 D CB -0.973 39.811 40.800 -0.027 0.000 1.008 323 D HN 0.282 nan 8.370 nan 0.000 0.416 324 L N -0.359 120.848 121.223 -0.027 0.000 2.453 324 L HA 0.324 4.664 4.340 -0.001 0.000 0.261 324 L C -1.530 175.338 176.870 -0.003 0.000 1.179 324 L CA -1.661 53.174 54.840 -0.009 0.000 0.813 324 L CB 0.067 42.121 42.059 -0.008 0.000 1.110 324 L HN -0.186 nan 8.230 nan 0.000 0.466 325 P HA 0.072 nan 4.420 nan 0.000 0.272 325 P C -1.124 176.201 177.300 0.042 0.000 1.240 325 P CA -0.342 62.772 63.100 0.024 0.000 0.791 325 P CB 0.574 32.289 31.700 0.024 0.000 0.978 326 A N 1.902 124.758 122.820 0.060 0.000 2.736 326 A HA 0.188 4.508 4.320 -0.001 0.000 0.335 326 A C 1.119 178.756 177.584 0.088 0.000 1.446 326 A CA -0.313 51.781 52.037 0.096 0.000 1.028 326 A CB -0.334 18.741 19.000 0.124 0.000 1.154 326 A HN 0.286 nan 8.150 nan 0.000 0.507 327 K N 0.845 121.297 120.400 0.087 0.000 1.973 327 K HA -0.067 4.252 4.320 -0.001 0.000 0.210 327 K C 0.744 177.395 176.600 0.085 0.000 1.045 327 K CA 0.784 57.120 56.287 0.081 0.000 0.937 327 K CB -0.323 32.227 32.500 0.084 0.000 0.721 327 K HN 0.791 nan 8.250 nan 0.000 0.438 328 D N 0.487 120.947 120.400 0.101 0.000 2.406 328 D HA -0.072 4.567 4.640 -0.001 0.000 0.234 328 D C 1.166 177.507 176.300 0.068 0.000 1.196 328 D CA 0.556 54.610 54.000 0.090 0.000 0.881 328 D CB 0.992 41.857 40.800 0.108 0.000 1.205 328 D HN 0.155 nan 8.370 nan 0.000 0.453 329 S N 1.624 117.350 115.700 0.043 0.000 2.387 329 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 329 S C 1.450 176.045 174.600 -0.009 0.000 1.026 329 S CA 1.141 59.353 58.200 0.020 0.000 0.972 329 S CB -0.641 62.566 63.200 0.012 0.000 0.814 329 S HN 0.731 nan 8.310 nan 0.000 0.477 330 N N 1.016 119.694 118.700 -0.038 0.000 2.651 330 N HA 0.099 4.838 4.740 -0.001 0.000 0.193 330 N C 1.353 176.743 175.510 -0.201 0.000 1.149 330 N CA 0.602 53.575 53.050 -0.129 0.000 0.933 330 N CB -0.443 37.941 38.487 -0.172 0.000 0.974 330 N HN 0.669 nan 8.380 nan 0.000 0.448 331 G N -0.715 108.057 108.800 -0.045 0.000 2.232 331 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.226 331 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.226 331 G C 0.140 175.284 174.900 0.406 0.000 0.996 331 G CA -0.015 45.132 45.100 0.078 0.000 0.626 331 G HN 0.387 nan 8.290 nan 0.000 0.509 332 F N 0.365 120.329 119.950 0.024 0.000 2.561 332 F HA 0.738 5.265 4.527 -0.001 0.000 0.312 332 F C 0.874 176.697 175.800 0.039 0.000 1.105 332 F CA -0.598 57.418 58.000 0.027 0.000 1.092 332 F CB 1.477 40.492 39.000 0.025 0.000 1.893 332 F HN 0.115 nan 8.300 nan 0.000 0.555 333 S N -0.786 115.076 115.700 0.269 0.000 2.556 333 S HA 0.193 4.662 4.470 -0.001 0.000 0.280 333 S C -2.126 172.571 174.600 0.162 0.000 1.141 333 S CA -0.899 57.404 58.200 0.170 0.000 0.883 333 S CB 1.924 65.191 63.200 0.112 0.000 1.103 333 S HN 0.340 nan 8.310 nan 0.000 0.453 334 D N 3.159 123.666 120.400 0.178 0.000 2.485 334 D HA 0.442 5.081 4.640 -0.001 0.000 0.229 334 D C -2.509 173.923 176.300 0.220 0.000 1.101 334 D CA -1.162 52.942 54.000 0.175 0.000 0.906 334 D CB 0.898 41.806 40.800 0.181 0.000 1.019 334 D HN 0.135 nan 8.370 nan 0.000 0.516 335 P HA 0.442 nan 4.420 nan 0.000 0.280 335 P C -1.153 176.376 177.300 0.383 0.000 1.272 335 P CA -0.691 62.554 63.100 0.242 0.000 0.819 335 P CB 0.662 32.495 31.700 0.221 0.000 1.122 336 Y N -2.084 118.339 120.300 0.205 0.000 2.687 336 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 336 Y C -2.128 173.777 175.900 0.009 0.000 1.189 336 Y CA -1.537 56.610 58.100 0.079 0.000 1.097 336 Y CB 0.313 38.796 38.460 0.038 0.000 1.342 336 Y HN 0.349 nan 8.280 nan 0.000 0.461 337 V N 1.080 120.954 119.914 -0.066 0.000 2.709 337 V HA 0.695 4.815 4.120 -0.001 0.000 0.308 337 V C -1.095 175.021 176.094 0.036 0.000 1.062 337 V CA -1.028 61.187 62.300 -0.141 0.000 0.901 337 V CB 1.879 33.499 31.823 -0.337 0.000 1.003 337 V HN 0.920 nan 8.190 nan 0.000 0.425 338 K N 4.799 125.243 120.400 0.073 0.000 2.098 338 K HA 0.767 5.086 4.320 -0.001 0.000 0.257 338 K C -0.979 175.606 176.600 -0.024 0.000 0.999 338 K CA -0.526 55.794 56.287 0.056 0.000 0.924 338 K CB 1.594 34.132 32.500 0.063 0.000 1.028 338 K HN 0.768 nan 8.250 nan 0.000 0.466 339 I N 3.013 123.555 120.570 -0.047 0.000 2.611 339 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 339 I C -1.461 174.790 176.117 0.224 0.000 1.184 339 I CA -1.010 60.350 61.300 0.099 0.000 1.054 339 I CB 1.147 39.346 38.000 0.331 0.000 1.257 339 I HN 0.554 nan 8.210 nan 0.000 0.435 340 Y N 3.939 124.434 120.300 0.325 0.000 2.615 340 Y HA 0.611 5.160 4.550 -0.001 0.000 0.341 340 Y C -1.069 174.945 175.900 0.190 0.000 1.089 340 Y CA -2.147 56.162 58.100 0.349 0.000 1.049 340 Y CB 0.937 39.518 38.460 0.202 0.000 1.296 340 Y HN 0.332 nan 8.280 nan 0.000 0.470 341 L N 3.790 125.298 121.223 0.474 0.000 2.395 341 L HA 0.161 4.501 4.340 -0.001 0.000 0.268 341 L C 1.671 178.604 176.870 0.105 0.000 1.223 341 L CA -0.077 54.868 54.840 0.174 0.000 1.093 341 L CB 0.102 42.278 42.059 0.195 0.000 1.349 341 L HN 0.930 nan 8.230 nan 0.000 0.427 342 L N 3.975 125.258 121.223 0.100 0.000 2.324 342 L HA -0.381 3.958 4.340 -0.001 0.000 0.237 342 L C -0.620 176.210 176.870 -0.067 0.000 1.137 342 L CA 2.342 57.186 54.840 0.007 0.000 0.855 342 L CB -1.065 41.013 42.059 0.032 0.000 0.961 342 L HN 0.481 nan 8.230 nan 0.000 0.446 343 P HA -0.228 nan 4.420 nan 0.000 0.210 343 P C 0.015 177.274 177.300 -0.068 0.000 1.151 343 P CA 2.110 65.184 63.100 -0.043 0.000 0.949 343 P CB -0.206 31.482 31.700 -0.020 0.000 0.786 344 D N -0.425 119.946 120.400 -0.049 0.000 2.435 344 D HA -0.007 4.633 4.640 -0.001 0.000 0.230 344 D C 0.338 176.551 176.300 -0.145 0.000 1.215 344 D CA -0.252 53.708 54.000 -0.068 0.000 0.947 344 D CB -0.399 40.390 40.800 -0.019 0.000 1.048 344 D HN -0.232 nan 8.370 nan 0.000 0.512 345 R N 3.547 123.899 120.500 -0.247 0.000 4.779 345 R HA 0.094 4.434 4.340 -0.001 0.000 0.217 345 R C -0.383 175.711 176.300 -0.344 0.000 1.934 345 R CA 0.003 55.811 56.100 -0.487 0.000 1.623 345 R CB -0.583 29.437 30.300 -0.466 0.000 1.364 345 R HN 0.224 nan 8.270 nan 0.000 0.799 346 K N 0.045 120.329 120.400 -0.193 0.000 3.308 346 K HA 0.137 4.457 4.320 -0.001 0.000 0.160 346 K C -0.474 176.088 176.600 -0.063 0.000 1.001 346 K CA -0.074 56.151 56.287 -0.102 0.000 1.001 346 K CB 0.232 32.676 32.500 -0.095 0.000 0.660 346 K HN -0.127 nan 8.250 nan 0.000 0.399 347 K N 1.398 121.786 120.400 -0.020 0.000 2.761 347 K HA 0.130 4.450 4.320 -0.001 0.000 0.196 347 K C -0.689 175.854 176.600 -0.095 0.000 1.134 347 K CA -0.142 56.093 56.287 -0.087 0.000 1.082 347 K CB 0.327 32.789 32.500 -0.064 0.000 0.768 347 K HN 0.377 nan 8.250 nan 0.000 0.475 348 K N -0.272 120.173 120.400 0.074 0.000 2.402 348 K HA 0.037 4.357 4.320 -0.001 0.000 0.265 348 K C -0.706 175.744 176.600 -0.251 0.000 0.978 348 K CA 0.408 56.780 56.287 0.142 0.000 0.913 348 K CB 0.241 32.917 32.500 0.295 0.000 0.954 348 K HN -0.199 nan 8.250 nan 0.000 0.511 349 F N -0.140 119.737 119.950 -0.122 0.000 2.565 349 F HA 0.299 4.826 4.527 -0.001 0.000 0.313 349 F C -0.410 175.169 175.800 -0.369 0.000 1.091 349 F CA -0.612 57.156 58.000 -0.387 0.000 0.915 349 F CB 2.663 41.280 39.000 -0.638 0.000 1.208 349 F HN 0.461 nan 8.300 nan 0.000 0.453 350 Q N 1.874 121.552 119.800 -0.203 0.000 2.290 350 Q HA 0.330 4.670 4.340 -0.001 0.000 0.269 350 Q C -0.617 175.381 176.000 -0.003 0.000 1.016 350 Q CA -0.881 54.884 55.803 -0.064 0.000 0.754 350 Q CB 2.365 31.091 28.738 -0.020 0.000 1.247 350 Q HN 0.786 nan 8.270 nan 0.000 0.451 351 T N -0.598 114.006 114.554 0.083 0.000 2.900 351 T HA 0.151 4.501 4.350 -0.001 0.000 0.307 351 T C 0.343 175.064 174.700 0.035 0.000 1.065 351 T CA -0.607 61.564 62.100 0.119 0.000 1.105 351 T CB 1.152 69.899 68.868 -0.202 0.000 0.979 351 T HN 0.531 nan 8.240 nan 0.000 0.544 352 K N 1.002 121.408 120.400 0.010 0.000 2.234 352 K HA 0.282 4.602 4.320 -0.001 0.000 0.251 352 K C 0.138 176.605 176.600 -0.221 0.000 1.011 352 K CA -0.726 55.486 56.287 -0.125 0.000 0.889 352 K CB 0.260 32.674 32.500 -0.144 0.000 1.011 352 K HN 0.673 nan 8.250 nan 0.000 0.505 353 V N 0.016 119.737 119.914 -0.322 0.000 2.716 353 V HA 0.400 4.519 4.120 -0.001 0.000 0.304 353 V C -0.657 175.188 176.094 -0.415 0.000 1.053 353 V CA -0.536 61.594 62.300 -0.283 0.000 0.984 353 V CB 1.318 32.814 31.823 -0.545 0.000 1.021 353 V HN 0.739 nan 8.190 nan 0.000 0.467 354 H N 3.503 122.608 119.070 0.059 0.000 2.529 354 H HA 0.593 5.148 4.556 -0.000 0.000 0.348 354 H C -0.550 174.779 175.328 0.001 0.000 1.079 354 H CA -0.675 55.393 56.048 0.032 0.000 1.198 354 H CB 1.848 31.646 29.762 0.061 0.000 1.521 354 H HN 0.640 nan 8.280 nan 0.000 0.514 355 R N 2.138 122.689 120.500 0.085 0.000 2.410 355 R HA 0.179 4.519 4.340 -0.001 0.000 0.288 355 R C 0.240 176.617 176.300 0.129 0.000 1.051 355 R CA -0.690 55.454 56.100 0.074 0.000 1.021 355 R CB 0.675 30.996 30.300 0.035 0.000 1.032 355 R HN 0.634 nan 8.270 nan 0.000 0.481 356 K N 0.830 121.344 120.400 0.189 0.000 5.230 356 K HA -0.225 4.094 4.320 -0.001 0.000 0.331 356 K C -0.424 176.260 176.600 0.139 0.000 0.863 356 K CA 1.302 57.813 56.287 0.372 0.000 1.030 356 K CB -1.032 31.763 32.500 0.492 0.000 1.845 356 K HN 0.934 nan 8.250 nan 0.000 0.404 357 T N 0.389 114.874 114.554 -0.116 0.000 3.559 357 T HA 0.311 4.661 4.350 -0.001 0.000 0.391 357 T C -0.025 174.506 174.700 -0.281 0.000 1.522 357 T CA -0.951 60.927 62.100 -0.369 0.000 1.159 357 T CB 0.756 69.497 68.868 -0.211 0.000 1.384 357 T HN 0.243 nan 8.240 nan 0.000 0.475 358 L N 3.256 124.263 121.223 -0.361 0.000 2.628 358 L HA 0.472 4.812 4.340 -0.001 0.000 0.229 358 L C 0.775 177.541 176.870 -0.173 0.000 1.137 358 L CA -0.243 54.476 54.840 -0.200 0.000 0.909 358 L CB -0.121 41.832 42.059 -0.177 0.000 1.137 358 L HN 0.543 nan 8.230 nan 0.000 0.470 359 N N 0.992 119.562 118.700 -0.217 0.000 2.687 359 N HA 0.215 4.955 4.740 -0.001 0.000 0.275 359 N C -2.626 172.707 175.510 -0.296 0.000 1.789 359 N CA -0.647 52.280 53.050 -0.205 0.000 0.806 359 N CB 1.321 39.709 38.487 -0.165 0.000 1.256 359 N HN 0.016 nan 8.380 nan 0.000 0.500 360 P HA 0.236 nan 4.420 nan 0.000 0.271 360 P C -0.187 176.604 177.300 -0.848 0.000 1.218 360 P CA -0.118 62.575 63.100 -0.678 0.000 0.780 360 P CB 1.475 32.725 31.700 -0.750 0.000 0.901 361 I N 3.281 123.382 120.570 -0.782 0.000 2.388 361 I HA 0.195 4.365 4.170 -0.001 0.000 0.281 361 I C 1.288 177.133 176.117 -0.453 0.000 1.046 361 I CA -0.512 60.471 61.300 -0.528 0.000 1.187 361 I CB 0.177 38.000 38.000 -0.295 0.000 1.351 361 I HN 0.293 nan 8.210 nan 0.000 0.472 362 F N 3.055 122.923 119.950 -0.137 0.000 2.025 362 F HA -0.081 4.446 4.527 -0.000 0.000 0.291 362 F C 1.106 176.897 175.800 -0.016 0.000 1.150 362 F CA 0.274 58.277 58.000 0.005 0.000 1.166 362 F CB -0.046 38.959 39.000 0.009 0.000 0.995 362 F HN 0.475 nan 8.300 nan 0.000 0.474 363 N N 1.812 120.594 118.700 0.136 0.000 2.681 363 N HA -0.195 4.545 4.740 -0.001 0.000 0.259 363 N C -1.057 174.442 175.510 -0.018 0.000 1.066 363 N CA 0.711 53.774 53.050 0.021 0.000 0.717 363 N CB -1.513 36.975 38.487 0.001 0.000 0.885 363 N HN 0.530 nan 8.380 nan 0.000 0.547 364 E N -0.355 119.782 120.200 -0.106 0.000 2.256 364 E HA 0.397 4.747 4.350 -0.001 0.000 0.268 364 E C -0.631 175.575 176.600 -0.656 0.000 0.877 364 E CA -0.548 55.656 56.400 -0.326 0.000 0.757 364 E CB 2.019 31.549 29.700 -0.283 0.000 1.183 364 E HN 0.173 nan 8.360 nan 0.000 0.418 365 T N 2.937 117.091 114.554 -0.667 0.000 2.823 365 T HA 0.655 5.004 4.350 -0.001 0.000 0.279 365 T C -1.250 172.981 174.700 -0.782 0.000 0.998 365 T CA -0.348 61.386 62.100 -0.610 0.000 0.994 365 T CB 0.265 68.982 68.868 -0.251 0.000 0.960 365 T HN 0.313 nan 8.240 nan 0.000 0.448 366 F N 2.452 122.311 119.950 -0.152 0.000 2.556 366 F HA 0.499 5.025 4.527 -0.001 0.000 0.314 366 F C 0.429 176.106 175.800 -0.205 0.000 1.106 366 F CA -1.242 56.529 58.000 -0.383 0.000 0.911 366 F CB 2.295 40.826 39.000 -0.781 0.000 1.190 366 F HN 0.390 nan 8.300 nan 0.000 0.448 367 Q N 1.934 121.724 119.800 -0.017 0.000 2.257 367 Q HA 0.592 4.932 4.340 -0.001 0.000 0.262 367 Q C -1.647 174.486 176.000 0.223 0.000 0.997 367 Q CA -0.865 55.027 55.803 0.148 0.000 0.873 367 Q CB 2.405 31.202 28.738 0.099 0.000 1.312 367 Q HN 0.487 nan 8.270 nan 0.000 0.450 368 F N 0.353 120.309 119.950 0.009 0.000 2.810 368 F HA 0.214 4.741 4.527 -0.000 0.000 0.373 368 F C -0.396 175.422 175.800 0.030 0.000 1.174 368 F CA -0.775 57.257 58.000 0.053 0.000 1.141 368 F CB 1.593 40.603 39.000 0.016 0.000 1.420 368 F HN 0.324 nan 8.300 nan 0.000 0.518 369 S N 2.295 118.094 115.700 0.166 0.000 2.571 369 S HA 0.380 4.850 4.470 -0.001 0.000 0.297 369 S C 0.007 174.679 174.600 0.120 0.000 1.234 369 S CA -0.066 58.211 58.200 0.128 0.000 1.120 369 S CB 0.127 63.381 63.200 0.090 0.000 0.923 369 S HN 0.306 nan 8.310 nan 0.000 0.504 370 V N 6.541 126.517 119.914 0.104 0.000 2.888 370 V HA 0.357 4.477 4.120 -0.001 0.000 0.309 370 V C -2.485 173.661 176.094 0.087 0.000 1.114 370 V CA -2.242 60.095 62.300 0.063 0.000 0.940 370 V CB 2.287 34.107 31.823 -0.005 0.000 1.021 370 V HN 0.466 nan 8.190 nan 0.000 0.426 371 P HA 0.154 nan 4.420 nan 0.000 0.262 371 P C 1.060 178.445 177.300 0.142 0.000 1.199 371 P CA 0.287 63.450 63.100 0.104 0.000 0.763 371 P CB 0.403 32.143 31.700 0.066 0.000 0.790 372 L N 3.618 124.996 121.223 0.259 0.000 2.012 372 L HA -0.362 3.977 4.340 -0.001 0.000 0.236 372 L C 2.243 179.247 176.870 0.224 0.000 1.099 372 L CA 2.406 57.478 54.840 0.386 0.000 0.821 372 L CB -1.568 40.634 42.059 0.240 0.000 0.918 372 L HN 0.362 nan 8.230 nan 0.000 0.445 373 A N -1.241 121.663 122.820 0.141 0.000 2.216 373 A HA -0.177 4.142 4.320 -0.001 0.000 0.214 373 A C 2.214 179.829 177.584 0.052 0.000 1.160 373 A CA 1.316 53.407 52.037 0.090 0.000 0.725 373 A CB -0.606 18.436 19.000 0.072 0.000 0.784 373 A HN 0.559 nan 8.150 nan 0.000 0.472 374 E N 0.018 120.244 120.200 0.043 0.000 2.268 374 E HA -0.102 4.248 4.350 -0.001 0.000 0.195 374 E C 1.385 177.976 176.600 -0.016 0.000 0.995 374 E CA 0.361 56.769 56.400 0.014 0.000 0.836 374 E CB -0.213 29.496 29.700 0.015 0.000 0.763 374 E HN 0.702 nan 8.360 nan 0.000 0.491 375 L N 0.388 121.588 121.223 -0.038 0.000 2.450 375 L HA -0.220 4.120 4.340 -0.001 0.000 0.225 375 L C 2.319 179.163 176.870 -0.042 0.000 1.145 375 L CA 0.547 55.342 54.840 -0.075 0.000 0.801 375 L CB -0.557 41.441 42.059 -0.101 0.000 0.924 375 L HN 0.198 nan 8.230 nan 0.000 0.447 376 A N 0.098 122.910 122.820 -0.014 0.000 1.827 376 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 376 A C 1.322 178.897 177.584 -0.015 0.000 1.212 376 A CA 1.023 53.056 52.037 -0.006 0.000 0.624 376 A CB -0.490 18.514 19.000 0.006 0.000 0.853 376 A HN 0.442 nan 8.150 nan 0.000 0.450 377 Q N -0.304 119.489 119.800 -0.011 0.000 2.664 377 Q HA 0.485 4.825 4.340 -0.001 0.000 0.223 377 Q C -0.831 175.156 176.000 -0.022 0.000 1.298 377 Q CA 0.066 55.861 55.803 -0.014 0.000 0.965 377 Q CB 0.158 28.891 28.738 -0.008 0.000 1.510 377 Q HN 0.373 nan 8.270 nan 0.000 0.567 378 R N 1.308 121.788 120.500 -0.034 0.000 2.868 378 R HA 0.189 4.528 4.340 -0.001 0.000 0.262 378 R C -1.557 174.703 176.300 -0.066 0.000 1.163 378 R CA -0.168 55.903 56.100 -0.047 0.000 1.105 378 R CB 0.933 31.197 30.300 -0.061 0.000 1.270 378 R HN 0.235 nan 8.270 nan 0.000 0.437 379 K N 2.953 123.316 120.400 -0.061 0.000 2.303 379 K HA 0.615 4.934 4.320 -0.001 0.000 0.233 379 K C -0.778 175.747 176.600 -0.125 0.000 1.046 379 K CA -0.999 55.241 56.287 -0.078 0.000 0.895 379 K CB 1.577 34.055 32.500 -0.035 0.000 1.220 379 K HN 0.309 nan 8.250 nan 0.000 0.470 380 L N 1.441 122.551 121.223 -0.188 0.000 2.406 380 L HA 0.305 4.644 4.340 -0.001 0.000 0.272 380 L C -1.156 175.519 176.870 -0.325 0.000 0.980 380 L CA -0.650 53.995 54.840 -0.325 0.000 0.831 380 L CB 1.520 43.249 42.059 -0.550 0.000 1.253 380 L HN 0.642 nan 8.230 nan 0.000 0.406 381 H N 5.141 124.050 119.070 -0.270 0.000 2.466 381 H HA 0.435 4.991 4.556 -0.000 0.000 0.338 381 H C -1.735 173.481 175.328 -0.186 0.000 1.091 381 H CA -0.272 55.690 56.048 -0.143 0.000 1.207 381 H CB 1.521 31.392 29.762 0.181 0.000 1.466 381 H HN 0.456 nan 8.280 nan 0.000 0.493 382 F N 2.228 121.925 119.950 -0.422 0.000 2.507 382 F HA 0.268 4.795 4.527 -0.001 0.000 0.325 382 F C 0.092 175.708 175.800 -0.305 0.000 1.116 382 F CA -0.741 57.089 58.000 -0.283 0.000 0.930 382 F CB 2.026 40.878 39.000 -0.248 0.000 1.146 382 F HN 0.328 nan 8.300 nan 0.000 0.447 383 S N 2.580 118.298 115.700 0.031 0.000 2.561 383 S HA 0.602 5.072 4.470 -0.001 0.000 0.303 383 S C -0.926 173.524 174.600 -0.251 0.000 1.110 383 S CA -0.663 57.470 58.200 -0.113 0.000 1.034 383 S CB 2.004 65.230 63.200 0.043 0.000 1.010 383 S HN 0.292 nan 8.310 nan 0.000 0.482 384 V N 4.435 124.117 119.914 -0.386 0.000 2.409 384 V HA 0.541 4.661 4.120 -0.001 0.000 0.291 384 V C -1.289 174.490 176.094 -0.525 0.000 1.020 384 V CA -0.627 61.469 62.300 -0.340 0.000 0.848 384 V CB 0.493 32.219 31.823 -0.161 0.000 0.990 384 V HN 0.834 nan 8.190 nan 0.000 0.430 385 Y N 1.534 121.609 120.300 -0.375 0.000 2.562 385 Y HA 0.546 5.096 4.550 -0.000 0.000 0.343 385 Y C 0.301 176.060 175.900 -0.236 0.000 1.025 385 Y CA -0.861 57.063 58.100 -0.294 0.000 1.082 385 Y CB 1.604 39.855 38.460 -0.349 0.000 1.264 385 Y HN 0.752 nan 8.280 nan 0.000 0.478 386 D N 0.415 120.874 120.400 0.098 0.000 2.383 386 D HA 0.243 4.883 4.640 -0.001 0.000 0.248 386 D C -1.468 174.908 176.300 0.126 0.000 1.170 386 D CA -0.121 53.949 54.000 0.117 0.000 0.977 386 D CB 0.713 41.585 40.800 0.120 0.000 1.120 386 D HN 0.363 nan 8.370 nan 0.000 0.481 387 F N 1.224 121.153 119.950 -0.036 0.000 2.540 387 F HA 0.404 4.930 4.527 -0.001 0.000 0.317 387 F C -1.231 174.478 175.800 -0.152 0.000 1.104 387 F CA -0.735 57.109 58.000 -0.260 0.000 0.913 387 F CB 1.592 40.575 39.000 -0.028 0.000 1.170 387 F HN 0.290 nan 8.300 nan 0.000 0.450 388 D N 3.724 123.645 120.400 -0.798 0.000 2.523 388 D HA 0.244 4.884 4.640 -0.001 0.000 0.236 388 D C -0.004 175.862 176.300 -0.723 0.000 1.094 388 D CA -0.485 53.274 54.000 -0.400 0.000 0.942 388 D CB 2.453 43.217 40.800 -0.060 0.000 1.447 388 D HN 0.669 nan 8.370 nan 0.000 0.479 389 R N 1.237 121.430 120.500 -0.513 0.000 2.173 389 R HA 0.178 4.518 4.340 -0.001 0.000 0.208 389 R C 0.792 176.716 176.300 -0.628 0.000 1.035 389 R CA 1.391 57.083 56.100 -0.681 0.000 1.004 389 R CB -0.174 29.569 30.300 -0.928 0.000 0.917 389 R HN 0.515 nan 8.270 nan 0.000 0.462 390 F N -2.287 117.635 119.950 -0.046 0.000 2.455 390 F HA 0.364 4.891 4.527 -0.001 0.000 0.278 390 F C 1.133 176.911 175.800 -0.038 0.000 0.887 390 F CA -0.409 57.569 58.000 -0.036 0.000 1.104 390 F CB -0.377 38.620 39.000 -0.006 0.000 0.949 390 F HN -0.174 nan 8.300 nan 0.000 0.750 391 S N 1.080 116.876 115.700 0.161 0.000 2.598 391 S HA 0.189 4.658 4.470 -0.001 0.000 0.256 391 S C 0.100 174.726 174.600 0.043 0.000 1.350 391 S CA -0.541 57.720 58.200 0.101 0.000 0.984 391 S CB 0.619 63.880 63.200 0.101 0.000 0.930 391 S HN 0.219 nan 8.310 nan 0.000 0.577 392 R N 0.539 121.060 120.500 0.035 0.000 2.539 392 R HA 0.160 4.500 4.340 -0.001 0.000 0.275 392 R C -0.510 175.852 176.300 0.103 0.000 1.077 392 R CA 0.205 56.299 56.100 -0.010 0.000 1.097 392 R CB 0.122 30.426 30.300 0.007 0.000 1.018 392 R HN 0.775 nan 8.270 nan 0.000 0.483 393 H N 2.878 121.930 119.070 -0.030 0.000 2.878 393 H HA 0.033 4.589 4.556 -0.001 0.000 0.290 393 H C -0.468 174.942 175.328 0.137 0.000 1.065 393 H CA -0.683 55.380 56.048 0.025 0.000 1.477 393 H CB 0.581 30.332 29.762 -0.018 0.000 1.484 393 H HN 0.508 nan 8.280 nan 0.000 0.504 394 D N 3.264 123.828 120.400 0.273 0.000 2.424 394 D HA -0.006 4.633 4.640 -0.001 0.000 0.244 394 D C 0.187 176.678 176.300 0.320 0.000 1.134 394 D CA -0.018 54.124 54.000 0.236 0.000 0.881 394 D CB 1.498 42.386 40.800 0.146 0.000 1.191 394 D HN 0.352 nan 8.370 nan 0.000 0.445 395 L N 2.626 123.998 121.223 0.250 0.000 2.276 395 L HA 0.265 4.604 4.340 -0.001 0.000 0.286 395 L C 0.717 177.533 176.870 -0.089 0.000 1.061 395 L CA -0.400 54.415 54.840 -0.042 0.000 0.807 395 L CB 0.637 42.654 42.059 -0.070 0.000 1.177 395 L HN 0.384 nan 8.230 nan 0.000 0.429 396 I N 4.018 124.487 120.570 -0.169 0.000 2.385 396 I HA 0.317 4.487 4.170 -0.001 0.000 0.244 396 I C 1.185 177.244 176.117 -0.097 0.000 1.089 396 I CA 0.805 62.052 61.300 -0.088 0.000 1.410 396 I CB -0.169 37.790 38.000 -0.068 0.000 1.117 396 I HN 0.774 nan 8.210 nan 0.000 0.429 397 G N -0.028 108.678 108.800 -0.157 0.000 2.559 397 G HA2 0.580 4.540 3.960 -0.001 0.000 0.291 397 G HA3 0.580 4.540 3.960 -0.001 0.000 0.291 397 G C -1.924 172.892 174.900 -0.140 0.000 1.424 397 G CA -0.544 44.491 45.100 -0.109 0.000 0.786 397 G HN 0.170 nan 8.290 nan 0.000 0.485 398 Q N -1.762 117.983 119.800 -0.092 0.000 2.501 398 Q HA 0.794 5.133 4.340 -0.001 0.000 0.288 398 Q C -1.132 174.805 176.000 -0.105 0.000 1.051 398 Q CA -1.281 54.440 55.803 -0.137 0.000 0.788 398 Q CB 2.760 31.404 28.738 -0.157 0.000 1.469 398 Q HN 1.591 nan 8.270 nan 0.000 0.416 399 V N -1.947 117.874 119.914 -0.154 0.000 2.971 399 V HA 0.847 4.966 4.120 -0.001 0.000 0.309 399 V C -0.776 175.191 176.094 -0.213 0.000 1.130 399 V CA -0.726 61.531 62.300 -0.070 0.000 0.964 399 V CB 1.762 33.654 31.823 0.115 0.000 1.029 399 V HN 0.855 nan 8.190 nan 0.000 0.427 400 V N 2.145 121.976 119.914 -0.139 0.000 2.444 400 V HA 0.705 4.825 4.120 -0.001 0.000 0.294 400 V C -0.582 175.436 176.094 -0.126 0.000 1.022 400 V CA -0.600 61.607 62.300 -0.155 0.000 0.850 400 V CB 1.218 33.007 31.823 -0.057 0.000 0.992 400 V HN 0.810 nan 8.190 nan 0.000 0.426 401 L N 4.236 125.330 121.223 -0.215 0.000 2.389 401 L HA 0.371 4.711 4.340 -0.001 0.000 0.265 401 L C 1.188 177.992 176.870 -0.110 0.000 1.167 401 L CA 0.483 55.229 54.840 -0.158 0.000 1.045 401 L CB -0.286 41.607 42.059 -0.277 0.000 1.351 401 L HN 0.946 nan 8.230 nan 0.000 0.419 402 D N 2.069 122.436 120.400 -0.055 0.000 2.327 402 D HA -0.247 4.393 4.640 -0.001 0.000 0.205 402 D C 0.938 177.216 176.300 -0.036 0.000 1.036 402 D CA 1.813 55.792 54.000 -0.035 0.000 0.897 402 D CB 0.074 40.867 40.800 -0.012 0.000 1.117 402 D HN 0.664 nan 8.370 nan 0.000 0.471 403 N N 0.800 119.489 118.700 -0.017 0.000 2.950 403 N HA -0.059 4.681 4.740 -0.001 0.000 0.313 403 N C 1.250 176.747 175.510 -0.021 0.000 1.213 403 N CA -0.279 52.765 53.050 -0.011 0.000 1.184 403 N CB -0.041 38.450 38.487 0.007 0.000 1.454 403 N HN 0.301 nan 8.380 nan 0.000 0.532 404 L N 0.783 121.976 121.223 -0.051 0.000 2.127 404 L HA -0.198 4.142 4.340 -0.001 0.000 0.211 404 L C 2.246 179.085 176.870 -0.052 0.000 1.089 404 L CA 1.032 55.824 54.840 -0.080 0.000 0.757 404 L CB -0.118 41.866 42.059 -0.126 0.000 0.899 404 L HN 0.635 nan 8.230 nan 0.000 0.434 405 L N -0.423 120.787 121.223 -0.023 0.000 1.948 405 L HA -0.291 4.049 4.340 -0.001 0.000 0.212 405 L C 2.478 179.371 176.870 0.037 0.000 1.074 405 L CA 1.765 56.613 54.840 0.012 0.000 0.753 405 L CB -0.367 41.707 42.059 0.026 0.000 0.888 405 L HN 0.296 nan 8.230 nan 0.000 0.432 406 E N -0.227 119.995 120.200 0.035 0.000 2.113 406 E HA -0.337 4.012 4.350 -0.001 0.000 0.210 406 E C 1.958 178.590 176.600 0.054 0.000 1.040 406 E CA 1.832 58.259 56.400 0.045 0.000 0.847 406 E CB -0.421 29.301 29.700 0.036 0.000 0.755 406 E HN 0.320 nan 8.360 nan 0.000 0.459 407 L N 0.578 121.830 121.223 0.048 0.000 2.351 407 L HA -0.212 4.128 4.340 -0.001 0.000 0.220 407 L C 2.244 179.157 176.870 0.071 0.000 1.127 407 L CA 1.483 56.360 54.840 0.062 0.000 0.786 407 L CB -0.791 41.308 42.059 0.068 0.000 0.914 407 L HN 0.138 nan 8.230 nan 0.000 0.443 408 A N -0.826 122.040 122.820 0.077 0.000 2.076 408 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 408 A C 2.065 179.731 177.584 0.138 0.000 1.160 408 A CA 1.440 53.552 52.037 0.125 0.000 0.653 408 A CB -0.499 18.609 19.000 0.179 0.000 0.801 408 A HN 0.579 nan 8.150 nan 0.000 0.455 409 E N -0.438 119.825 120.200 0.104 0.000 2.336 409 E HA -0.341 4.009 4.350 -0.001 0.000 0.247 409 E C 0.232 176.889 176.600 0.094 0.000 0.953 409 E CA 2.300 58.753 56.400 0.088 0.000 0.997 409 E CB -0.192 29.547 29.700 0.064 0.000 0.972 409 E HN 0.839 nan 8.360 nan 0.000 0.542 410 Q N -2.225 117.622 119.800 0.079 0.000 2.980 410 Q HA 0.375 4.715 4.340 -0.001 0.000 0.257 410 Q C -2.857 173.173 176.000 0.051 0.000 0.964 410 Q CA -0.727 55.120 55.803 0.074 0.000 0.850 410 Q CB 1.194 29.972 28.738 0.067 0.000 2.032 410 Q HN 0.233 nan 8.270 nan 0.000 0.542 411 P HA 0.580 nan 4.420 nan 0.000 0.347 411 P C -2.240 175.085 177.300 0.043 0.000 1.056 411 P CA -1.187 61.944 63.100 0.051 0.000 0.796 411 P CB 1.401 33.124 31.700 0.039 0.000 1.342 412 P HA -0.089 nan 4.420 nan 0.000 0.215 412 P C 0.087 177.395 177.300 0.013 0.000 1.157 412 P CA 1.691 64.807 63.100 0.026 0.000 0.868 412 P CB -0.325 31.388 31.700 0.021 0.000 0.788 413 D N -0.749 119.657 120.400 0.009 0.000 2.453 413 D HA 0.171 4.811 4.640 -0.001 0.000 0.223 413 D C 0.468 176.768 176.300 -0.001 0.000 1.183 413 D CA -0.172 53.828 54.000 -0.001 0.000 0.933 413 D CB -0.104 40.697 40.800 0.002 0.000 1.038 413 D HN -0.280 nan 8.370 nan 0.000 0.513 414 R N 2.798 123.289 120.500 -0.014 0.000 2.559 414 R HA 0.275 4.615 4.340 -0.001 0.000 0.448 414 R C -2.656 173.601 176.300 -0.070 0.000 0.953 414 R CA -1.630 54.458 56.100 -0.019 0.000 1.086 414 R CB -0.067 30.234 30.300 0.002 0.000 1.491 414 R HN 0.277 nan 8.270 nan 0.000 0.597 415 P HA -0.154 nan 4.420 nan 0.000 0.255 415 P C -0.792 176.363 177.300 -0.241 0.000 1.123 415 P CA 1.142 64.111 63.100 -0.219 0.000 0.766 415 P CB 0.171 31.809 31.700 -0.103 0.000 0.705 416 L N 1.368 122.289 121.223 -0.502 0.000 2.502 416 L HA 0.471 4.811 4.340 -0.001 0.000 0.249 416 L C -0.524 176.034 176.870 -0.521 0.000 1.446 416 L CA -1.181 53.428 54.840 -0.386 0.000 0.887 416 L CB 0.064 41.941 42.059 -0.303 0.000 1.126 416 L HN 0.110 nan 8.230 nan 0.000 0.509 417 W N 1.502 122.613 121.300 -0.315 0.000 2.687 417 W HA 0.137 4.797 4.660 -0.000 0.000 0.330 417 W C 0.807 177.243 176.519 -0.138 0.000 1.099 417 W CA 0.349 57.565 57.345 -0.214 0.000 1.337 417 W CB 0.011 29.400 29.460 -0.118 0.000 1.164 417 W HN 0.413 nan 8.180 nan 0.000 0.568 418 R N 1.142 121.741 120.500 0.165 0.000 2.707 418 R HA 0.199 4.539 4.340 -0.001 0.000 0.272 418 R C -0.956 175.456 176.300 0.187 0.000 1.011 418 R CA -1.114 55.097 56.100 0.185 0.000 0.893 418 R CB 1.458 31.925 30.300 0.278 0.000 1.233 418 R HN 0.399 nan 8.270 nan 0.000 0.464 419 D N 1.956 122.439 120.400 0.138 0.000 2.345 419 D HA 0.218 4.858 4.640 -0.001 0.000 0.247 419 D C 0.271 176.627 176.300 0.093 0.000 1.108 419 D CA 0.065 54.128 54.000 0.105 0.000 0.894 419 D CB 1.503 42.345 40.800 0.070 0.000 1.203 419 D HN 0.301 nan 8.370 nan 0.000 0.430 420 I N 3.023 123.637 120.570 0.073 0.000 2.291 420 I HA 0.009 4.179 4.170 -0.001 0.000 0.292 420 I C 0.013 176.145 176.117 0.025 0.000 1.064 420 I CA -0.421 60.906 61.300 0.046 0.000 1.269 420 I CB 0.453 38.473 38.000 0.033 0.000 1.418 420 I HN 0.043 nan 8.210 nan 0.000 0.485 421 L N 5.666 126.898 121.223 0.016 0.000 2.472 421 L HA 0.431 4.770 4.340 -0.001 0.000 0.256 421 L C 0.288 177.158 176.870 0.001 0.000 1.111 421 L CA -0.256 54.591 54.840 0.011 0.000 0.800 421 L CB 0.209 42.276 42.059 0.015 0.000 1.286 421 L HN 0.458 nan 8.230 nan 0.000 0.479 422 E N 0.583 120.788 120.200 0.009 0.000 7.068 422 E HA -0.114 4.236 4.350 -0.001 0.000 0.216 422 E C -0.513 176.091 176.600 0.007 0.000 1.080 422 E CA 0.830 57.237 56.400 0.010 0.000 1.549 422 E CB -1.013 28.694 29.700 0.011 0.000 0.929 422 E HN 0.873 nan 8.360 nan 0.000 0.281 423 G N 1.997 110.804 108.800 0.012 0.000 4.494 423 G HA2 0.464 4.424 3.960 -0.001 0.000 0.238 423 G HA3 0.464 4.424 3.960 -0.001 0.000 0.238 423 G C 0.212 175.121 174.900 0.016 0.000 3.102 423 G CA 0.473 45.580 45.100 0.013 0.000 0.616 423 G HN 0.662 nan 8.290 nan 0.000 0.237 424 G N 0.541 109.352 108.800 0.018 0.000 2.449 424 G HA2 0.681 4.641 3.960 -0.001 0.000 0.192 424 G HA3 0.681 4.641 3.960 -0.001 0.000 0.192 424 G C 0.706 175.618 174.900 0.020 0.000 1.776 424 G CA 1.100 46.211 45.100 0.018 0.000 0.699 424 G HN 1.349 nan 8.290 nan 0.000 0.745 425 S N -0.269 115.444 115.700 0.021 0.000 3.255 425 S HA 0.611 5.080 4.470 -0.001 0.000 0.305 425 S C -0.281 174.333 174.600 0.023 0.000 1.067 425 S CA -0.424 57.788 58.200 0.021 0.000 0.966 425 S CB 1.114 64.326 63.200 0.019 0.000 1.366 425 S HN 0.260 nan 8.310 nan 0.000 0.717 426 E N 0.723 120.936 120.200 0.022 0.000 2.718 426 E HA 0.435 4.784 4.350 -0.001 0.000 0.263 426 E C 0.666 177.280 176.600 0.023 0.000 1.434 426 E CA -0.019 56.394 56.400 0.022 0.000 1.106 426 E CB 0.147 29.859 29.700 0.019 0.000 1.029 426 E HN 0.697 nan 8.360 nan 0.000 0.631 427 K N -1.914 118.499 120.400 0.022 0.000 2.990 427 K HA 0.142 4.462 4.320 -0.001 0.000 0.294 427 K C -0.183 176.428 176.600 0.018 0.000 2.999 427 K CA 0.497 56.797 56.287 0.022 0.000 1.605 427 K CB -0.729 31.787 32.500 0.026 0.000 3.210 427 K HN 0.379 nan 8.250 nan 0.000 0.293 428 A N 2.045 124.876 122.820 0.019 0.000 2.261 428 A HA 0.175 4.495 4.320 -0.001 0.000 0.275 428 A C 0.152 177.737 177.584 0.002 0.000 1.246 428 A CA 0.554 52.598 52.037 0.012 0.000 0.810 428 A CB -0.214 18.795 19.000 0.016 0.000 1.168 428 A HN 0.522 nan 8.150 nan 0.000 0.506 429 D N -2.099 118.296 120.400 -0.008 0.000 2.433 429 D HA 0.537 5.177 4.640 -0.001 0.000 0.255 429 D C 0.410 176.695 176.300 -0.026 0.000 1.226 429 D CA 0.012 53.998 54.000 -0.023 0.000 1.015 429 D CB 0.960 41.737 40.800 -0.038 0.000 1.091 429 D HN 0.341 nan 8.370 nan 0.000 0.527 430 L N -0.585 120.613 121.223 -0.041 0.000 4.462 430 L HA 0.274 4.614 4.340 -0.001 0.000 0.441 430 L C 0.789 177.620 176.870 -0.064 0.000 1.051 430 L CA 0.165 54.981 54.840 -0.041 0.000 1.640 430 L CB 0.534 42.577 42.059 -0.027 0.000 1.727 430 L HN 0.679 nan 8.230 nan 0.000 0.627 431 G N 1.818 110.564 108.800 -0.090 0.000 2.362 431 G HA2 0.022 3.982 3.960 -0.001 0.000 0.517 431 G HA3 0.022 3.982 3.960 -0.001 0.000 0.517 431 G C -1.412 173.387 174.900 -0.168 0.000 1.256 431 G CA -0.181 44.839 45.100 -0.134 0.000 1.027 431 G HN 0.203 nan 8.290 nan 0.000 0.491 432 E N -0.980 119.080 120.200 -0.235 0.000 2.522 432 E HA 0.460 4.809 4.350 -0.001 0.000 0.315 432 E C -1.284 175.150 176.600 -0.277 0.000 0.917 432 E CA -0.846 55.390 56.400 -0.273 0.000 0.796 432 E CB 1.238 30.675 29.700 -0.437 0.000 1.323 432 E HN 1.272 nan 8.360 nan 0.000 0.397 433 L N 2.833 124.003 121.223 -0.088 0.000 2.343 433 L HA 0.559 4.899 4.340 -0.001 0.000 0.275 433 L C -0.751 176.288 176.870 0.281 0.000 1.056 433 L CA -0.552 54.309 54.840 0.034 0.000 0.804 433 L CB 1.386 43.423 42.059 -0.036 0.000 1.203 433 L HN 0.715 nan 8.230 nan 0.000 0.440 434 N N 3.656 122.618 118.700 0.438 0.000 2.342 434 N HA 0.624 5.364 4.740 -0.001 0.000 0.293 434 N C -1.523 174.304 175.510 0.528 0.000 1.026 434 N CA -0.651 52.737 53.050 0.564 0.000 0.857 434 N CB 1.249 40.097 38.487 0.601 0.000 1.256 434 N HN 0.595 nan 8.380 nan 0.000 0.484 435 F N 0.022 120.005 119.950 0.055 0.000 2.745 435 F HA 0.592 5.118 4.527 -0.001 0.000 0.316 435 F C -1.132 174.692 175.800 0.040 0.000 1.155 435 F CA -1.164 56.856 58.000 0.034 0.000 0.937 435 F CB 1.437 40.446 39.000 0.014 0.000 1.361 435 F HN 0.270 nan 8.300 nan 0.000 0.472 436 S N 2.461 118.140 115.700 -0.035 0.000 2.733 436 S HA 0.613 5.083 4.470 -0.001 0.000 0.294 436 S C -1.400 173.138 174.600 -0.103 0.000 1.149 436 S CA -0.777 57.326 58.200 -0.163 0.000 1.034 436 S CB 1.317 64.451 63.200 -0.110 0.000 1.015 436 S HN 0.699 nan 8.310 nan 0.000 0.486 437 L N 2.628 123.750 121.223 -0.168 0.000 2.371 437 L HA 0.605 4.944 4.340 -0.001 0.000 0.272 437 L C 0.225 177.048 176.870 -0.078 0.000 1.124 437 L CA -0.318 54.461 54.840 -0.102 0.000 0.816 437 L CB 1.026 42.984 42.059 -0.169 0.000 1.129 437 L HN 1.105 nan 8.230 nan 0.000 0.448 438 C N 5.413 124.714 119.300 0.003 0.000 3.146 438 C HA 0.347 4.807 4.460 -0.001 0.000 0.382 438 C C -1.060 174.012 174.990 0.136 0.000 1.060 438 C CA -0.772 58.267 59.018 0.035 0.000 1.304 438 C CB -0.180 27.558 27.740 -0.004 0.000 1.699 438 C HN 0.731 nan 8.230 nan 0.000 0.532 439 Y N 5.914 126.243 120.300 0.049 0.000 2.376 439 Y HA 0.821 5.371 4.550 -0.001 0.000 0.340 439 Y C -1.384 174.563 175.900 0.078 0.000 0.965 439 Y CA -1.403 56.748 58.100 0.084 0.000 1.078 439 Y CB 0.986 39.533 38.460 0.144 0.000 1.193 439 Y HN 0.663 nan 8.280 nan 0.000 0.452 440 L N 8.221 129.412 121.223 -0.052 0.000 2.295 440 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 440 L C -1.816 174.973 176.870 -0.135 0.000 1.035 440 L CA -2.057 52.671 54.840 -0.186 0.000 0.806 440 L CB 1.825 43.867 42.059 -0.028 0.000 1.214 440 L HN 0.530 nan 8.230 nan 0.000 0.426 441 P HA -0.090 nan 4.420 nan 0.000 0.222 441 P C 1.175 178.516 177.300 0.068 0.000 1.147 441 P CA 0.839 63.931 63.100 -0.014 0.000 0.790 441 P CB 0.184 31.845 31.700 -0.065 0.000 0.780 442 T N 0.371 114.946 114.554 0.034 0.000 2.371 442 T HA -0.219 4.131 4.350 -0.001 0.000 0.235 442 T C 1.740 176.483 174.700 0.071 0.000 1.379 442 T CA 1.984 64.110 62.100 0.044 0.000 1.284 442 T CB -1.176 67.710 68.868 0.030 0.000 0.867 442 T HN 0.055 nan 8.240 nan 0.000 0.390 443 A N 0.437 123.305 122.820 0.081 0.000 2.251 443 A HA 0.522 4.842 4.320 -0.001 0.000 0.209 443 A C 1.334 178.991 177.584 0.121 0.000 1.187 443 A CA 0.598 52.686 52.037 0.085 0.000 0.823 443 A CB -0.846 18.196 19.000 0.070 0.000 0.846 443 A HN 1.251 nan 8.150 nan 0.000 0.486 444 G N -0.165 108.745 108.800 0.184 0.000 2.438 444 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.272 444 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.272 444 G C -0.429 174.607 174.900 0.227 0.000 0.991 444 G CA 0.192 45.452 45.100 0.267 0.000 1.348 444 G HN 0.571 nan 8.290 nan 0.000 0.483 445 L N 2.129 123.540 121.223 0.313 0.000 2.388 445 L HA 0.426 4.765 4.340 -0.001 0.000 0.267 445 L C 0.605 177.661 176.870 0.310 0.000 0.995 445 L CA -0.805 54.181 54.840 0.242 0.000 0.864 445 L CB 1.695 43.855 42.059 0.168 0.000 1.216 445 L HN 0.447 nan 8.230 nan 0.000 0.430 446 L N 3.466 124.842 121.223 0.256 0.000 2.342 446 L HA 0.252 4.592 4.340 -0.001 0.000 0.285 446 L C 0.127 177.099 176.870 0.170 0.000 1.095 446 L CA 0.074 55.073 54.840 0.266 0.000 0.843 446 L CB 0.844 43.030 42.059 0.211 0.000 1.201 446 L HN 0.524 nan 8.230 nan 0.000 0.445 447 T N 4.427 119.054 114.554 0.120 0.000 2.737 447 T HA 0.221 4.571 4.350 -0.001 0.000 0.296 447 T C 0.088 174.761 174.700 -0.045 0.000 0.922 447 T CA -0.218 61.886 62.100 0.006 0.000 1.079 447 T CB 0.800 69.680 68.868 0.022 0.000 0.892 447 T HN 0.339 nan 8.240 nan 0.000 0.514 448 V N 4.998 124.819 119.914 -0.155 0.000 2.315 448 V HA 0.264 4.383 4.120 -0.001 0.000 0.265 448 V C 0.629 176.670 176.094 -0.087 0.000 1.019 448 V CA -1.003 61.228 62.300 -0.115 0.000 0.824 448 V CB 0.501 32.153 31.823 -0.285 0.000 1.072 448 V HN 1.044 nan 8.190 nan 0.000 0.448 449 T N 1.656 116.208 114.554 -0.004 0.000 2.771 449 T HA 0.762 5.111 4.350 -0.001 0.000 0.291 449 T C -0.431 174.323 174.700 0.088 0.000 0.954 449 T CA -0.364 61.743 62.100 0.011 0.000 1.045 449 T CB 1.264 70.139 68.868 0.011 0.000 0.917 449 T HN 0.289 nan 8.240 nan 0.000 0.484 450 I N 4.874 125.480 120.570 0.060 0.000 2.330 450 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 450 I C 1.315 177.528 176.117 0.160 0.000 1.001 450 I CA -1.061 60.299 61.300 0.101 0.000 1.193 450 I CB 1.197 39.156 38.000 -0.068 0.000 1.345 450 I HN 0.723 nan 8.210 nan 0.000 0.461 451 I N 4.088 124.777 120.570 0.198 0.000 2.490 451 I HA 0.180 4.350 4.170 -0.001 0.000 0.234 451 I C 0.670 176.943 176.117 0.260 0.000 1.066 451 I CA 0.482 61.896 61.300 0.190 0.000 1.405 451 I CB -0.233 37.847 38.000 0.134 0.000 1.191 451 I HN 0.548 nan 8.210 nan 0.000 0.433 452 K N 0.816 121.382 120.400 0.276 0.000 2.507 452 K HA 0.857 5.176 4.320 -0.001 0.000 0.284 452 K C -1.494 175.272 176.600 0.277 0.000 1.038 452 K CA -0.843 55.605 56.287 0.268 0.000 0.903 452 K CB 2.091 34.698 32.500 0.178 0.000 1.531 452 K HN 0.275 nan 8.250 nan 0.000 0.430 453 A N 0.159 123.089 122.820 0.183 0.000 2.602 453 A HA 0.813 5.133 4.320 -0.001 0.000 0.290 453 A C -1.338 176.224 177.584 -0.038 0.000 1.114 453 A CA -0.199 51.876 52.037 0.064 0.000 0.683 453 A CB 1.544 20.587 19.000 0.073 0.000 1.281 453 A HN 1.182 nan 8.150 nan 0.000 0.416 454 S N -0.519 115.079 115.700 -0.170 0.000 2.625 454 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 454 S C -0.056 174.435 174.600 -0.182 0.000 1.161 454 S CA 0.085 58.185 58.200 -0.167 0.000 0.820 454 S CB 1.191 64.266 63.200 -0.207 0.000 1.137 454 S HN 1.726 nan 8.310 nan 0.000 0.470 455 N N -0.955 117.659 118.700 -0.143 0.000 2.778 455 N HA -0.135 4.605 4.740 -0.001 0.000 0.249 455 N C -0.503 174.940 175.510 -0.112 0.000 1.069 455 N CA 0.734 53.705 53.050 -0.132 0.000 0.831 455 N CB -1.380 37.017 38.487 -0.149 0.000 1.142 455 N HN 0.651 nan 8.380 nan 0.000 0.573 456 L N 0.804 121.972 121.223 -0.093 0.000 2.581 456 L HA -0.092 4.248 4.340 -0.001 0.000 0.299 456 L C 1.155 177.985 176.870 -0.067 0.000 1.261 456 L CA 1.252 56.053 54.840 -0.064 0.000 0.866 456 L CB 0.120 42.163 42.059 -0.028 0.000 1.113 456 L HN 0.145 nan 8.230 nan 0.000 0.514 457 K N 2.412 122.785 120.400 -0.046 0.000 2.350 457 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 457 K C -0.395 176.183 176.600 -0.037 0.000 1.027 457 K CA -0.365 55.898 56.287 -0.041 0.000 0.969 457 K CB 0.580 33.069 32.500 -0.020 0.000 0.954 457 K HN 0.721 nan 8.250 nan 0.000 0.474 458 A N 5.466 128.252 122.820 -0.057 0.000 2.409 458 A HA 0.276 4.596 4.320 -0.001 0.000 0.267 458 A C 0.015 177.592 177.584 -0.011 0.000 1.127 458 A CA -0.352 51.654 52.037 -0.052 0.000 0.795 458 A CB 0.187 19.127 19.000 -0.099 0.000 1.061 458 A HN 0.789 nan 8.150 nan 0.000 0.502 459 M N 2.449 122.061 119.600 0.020 0.000 3.036 459 M HA 0.277 4.756 4.480 -0.001 0.000 0.323 459 M C -0.807 175.521 176.300 0.047 0.000 1.248 459 M CA 0.174 55.495 55.300 0.035 0.000 0.819 459 M CB -0.096 32.535 32.600 0.051 0.000 1.361 459 M HN 0.708 nan 8.290 nan 0.000 0.510 460 D N -0.043 120.379 120.400 0.037 0.000 2.430 460 D HA 0.254 4.894 4.640 -0.001 0.000 0.289 460 D C 1.253 177.571 176.300 0.030 0.000 1.215 460 D CA 0.178 54.210 54.000 0.054 0.000 0.838 460 D CB 1.644 42.495 40.800 0.085 0.000 1.290 460 D HN 0.405 nan 8.370 nan 0.000 0.521 461 L N -0.098 121.114 121.223 -0.018 0.000 4.029 461 L HA -0.301 4.038 4.340 -0.001 0.000 0.394 461 L C 2.025 178.891 176.870 -0.007 0.000 0.733 461 L CA 1.750 56.550 54.840 -0.065 0.000 2.638 461 L CB -1.962 40.046 42.059 -0.086 0.000 1.037 461 L HN 0.121 nan 8.230 nan 0.000 0.655 462 T N -3.034 111.554 114.554 0.057 0.000 2.896 462 T HA 0.335 4.685 4.350 -0.001 0.000 0.263 462 T C 1.475 176.292 174.700 0.194 0.000 1.050 462 T CA 1.556 63.728 62.100 0.120 0.000 1.140 462 T CB 0.689 69.648 68.868 0.153 0.000 0.877 462 T HN 1.201 nan 8.240 nan 0.000 0.457 463 G N 0.214 109.094 108.800 0.133 0.000 2.175 463 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.182 463 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.182 463 G C -0.158 174.609 174.900 -0.221 0.000 1.003 463 G CA -0.329 44.752 45.100 -0.032 0.000 0.666 463 G HN 0.483 nan 8.290 nan 0.000 0.506 464 F N 0.670 120.609 119.950 -0.019 0.000 2.746 464 F HA 0.879 5.405 4.527 -0.001 0.000 0.378 464 F C 0.659 176.460 175.800 0.001 0.000 1.165 464 F CA -0.569 57.424 58.000 -0.012 0.000 1.089 464 F CB 1.892 40.883 39.000 -0.015 0.000 1.439 464 F HN 0.058 nan 8.300 nan 0.000 0.516 465 S N -0.824 115.020 115.700 0.240 0.000 2.547 465 S HA 0.374 4.843 4.470 -0.001 0.000 0.270 465 S C -2.103 172.592 174.600 0.158 0.000 1.150 465 S CA -0.888 57.403 58.200 0.152 0.000 0.850 465 S CB 1.986 65.249 63.200 0.104 0.000 1.118 465 S HN 0.368 nan 8.310 nan 0.000 0.461 466 D N 2.392 122.877 120.400 0.142 0.000 2.590 466 D HA 0.361 5.000 4.640 -0.001 0.000 0.280 466 D C -2.550 173.866 176.300 0.193 0.000 1.197 466 D CA -1.527 52.549 54.000 0.127 0.000 0.967 466 D CB 0.346 41.203 40.800 0.095 0.000 0.987 466 D HN 0.123 nan 8.370 nan 0.000 0.508 467 P HA 0.119 nan 4.420 nan 0.000 0.269 467 P C -0.647 176.955 177.300 0.503 0.000 1.211 467 P CA 0.062 63.367 63.100 0.342 0.000 0.781 467 P CB 0.237 32.109 31.700 0.287 0.000 0.877 468 Y N -2.095 118.292 120.300 0.146 0.000 2.786 468 Y HA 0.527 5.077 4.550 -0.001 0.000 0.365 468 Y C -1.946 173.900 175.900 -0.090 0.000 1.171 468 Y CA -1.488 56.628 58.100 0.027 0.000 1.214 468 Y CB 0.402 38.900 38.460 0.064 0.000 1.411 468 Y HN 0.298 nan 8.280 nan 0.000 0.485 469 V N -0.169 119.451 119.914 -0.490 0.000 2.876 469 V HA 0.674 4.793 4.120 -0.001 0.000 0.312 469 V C -0.990 174.854 176.094 -0.416 0.000 1.085 469 V CA -1.287 60.707 62.300 -0.510 0.000 0.945 469 V CB 1.975 33.546 31.823 -0.419 0.000 1.017 469 V HN 0.853 nan 8.190 nan 0.000 0.428 470 K N 2.080 122.268 120.400 -0.354 0.000 2.185 470 K HA 0.795 5.115 4.320 -0.001 0.000 0.269 470 K C -0.324 176.203 176.600 -0.122 0.000 0.987 470 K CA -0.418 55.750 56.287 -0.199 0.000 0.865 470 K CB 1.999 34.402 32.500 -0.163 0.000 1.090 470 K HN 1.083 nan 8.250 nan 0.000 0.450 471 A N 2.351 125.153 122.820 -0.030 0.000 2.260 471 A HA 0.519 4.839 4.320 -0.001 0.000 0.308 471 A C -0.452 177.220 177.584 0.146 0.000 1.254 471 A CA -0.333 51.747 52.037 0.072 0.000 0.874 471 A CB 0.338 19.426 19.000 0.146 0.000 1.153 471 A HN 0.737 nan 8.150 nan 0.000 0.527 472 S N 1.694 117.455 115.700 0.102 0.000 2.688 472 S HA 0.829 5.298 4.470 -0.001 0.000 0.275 472 S C -0.783 173.857 174.600 0.066 0.000 1.175 472 S CA -0.724 57.514 58.200 0.064 0.000 0.818 472 S CB 0.508 63.722 63.200 0.023 0.000 1.157 472 S HN 0.443 nan 8.310 nan 0.000 0.482 473 L N 0.585 121.830 121.223 0.037 0.000 2.558 473 L HA 0.785 5.125 4.340 -0.001 0.000 0.260 473 L C -0.021 176.877 176.870 0.048 0.000 1.130 473 L CA -0.941 53.933 54.840 0.057 0.000 1.049 473 L CB 0.438 42.517 42.059 0.033 0.000 1.758 473 L HN 0.955 nan 8.230 nan 0.000 0.555 474 I N -5.225 115.377 120.570 0.053 0.000 3.354 474 I HA 0.621 4.791 4.170 -0.001 0.000 0.316 474 I C 0.856 176.989 176.117 0.027 0.000 1.182 474 I CA -0.462 60.862 61.300 0.040 0.000 0.942 474 I CB 1.673 39.705 38.000 0.053 0.000 1.299 474 I HN 0.581 nan 8.210 nan 0.000 0.473 475 S N 1.340 117.051 115.700 0.020 0.000 4.158 475 S HA -0.427 4.043 4.470 -0.001 0.000 0.538 475 S C 1.677 176.281 174.600 0.005 0.000 1.570 475 S CA 2.627 60.834 58.200 0.011 0.000 3.943 475 S CB -1.550 61.657 63.200 0.011 0.000 1.469 475 S HN 1.162 nan 8.310 nan 0.000 0.455 476 E N 1.855 122.056 120.200 0.002 0.000 2.208 476 E HA -0.007 4.342 4.350 -0.001 0.000 0.202 476 E C 1.527 178.124 176.600 -0.006 0.000 1.014 476 E CA 3.174 59.571 56.400 -0.005 0.000 0.819 476 E CB -1.032 28.662 29.700 -0.009 0.000 0.735 476 E HN 1.519 nan 8.360 nan 0.000 0.469 477 G N -0.613 108.185 108.800 -0.003 0.000 2.539 477 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.230 477 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.230 477 G C 0.451 175.342 174.900 -0.014 0.000 1.758 477 G CA 0.613 45.709 45.100 -0.006 0.000 1.433 477 G HN 0.390 nan 8.290 nan 0.000 0.494 478 R N -0.053 120.432 120.500 -0.025 0.000 3.932 478 R HA -0.216 4.124 4.340 -0.001 0.000 0.318 478 R C 1.355 177.627 176.300 -0.047 0.000 1.219 478 R CA 2.117 58.190 56.100 -0.045 0.000 0.889 478 R CB -1.423 28.842 30.300 -0.059 0.000 1.309 478 R HN 0.697 nan 8.270 nan 0.000 0.537 479 R N 0.270 120.754 120.500 -0.026 0.000 2.339 479 R HA 0.130 4.470 4.340 -0.001 0.000 0.199 479 R C 1.116 177.406 176.300 -0.018 0.000 1.018 479 R CA 1.045 57.135 56.100 -0.017 0.000 1.036 479 R CB -0.127 30.170 30.300 -0.005 0.000 0.899 479 R HN 0.552 nan 8.270 nan 0.000 0.473 480 L N 0.180 121.388 121.223 -0.026 0.000 2.645 480 L HA 0.131 4.470 4.340 -0.001 0.000 0.235 480 L C -0.059 176.790 176.870 -0.035 0.000 1.150 480 L CA 0.382 55.208 54.840 -0.022 0.000 0.911 480 L CB 0.058 42.105 42.059 -0.021 0.000 1.077 480 L HN -0.081 nan 8.230 nan 0.000 0.438 481 K N 1.016 121.383 120.400 -0.055 0.000 2.865 481 K HA 0.367 4.687 4.320 -0.001 0.000 0.215 481 K C -0.737 175.815 176.600 -0.080 0.000 1.120 481 K CA -0.102 56.130 56.287 -0.091 0.000 1.037 481 K CB 1.462 33.854 32.500 -0.180 0.000 1.233 481 K HN -0.000 nan 8.250 nan 0.000 0.577 482 K N 0.741 121.145 120.400 0.007 0.000 2.210 482 K HA 0.565 4.885 4.320 -0.001 0.000 0.236 482 K C -0.475 176.216 176.600 0.153 0.000 1.016 482 K CA -1.018 55.310 56.287 0.069 0.000 0.913 482 K CB 1.354 33.883 32.500 0.049 0.000 1.141 482 K HN 0.093 nan 8.250 nan 0.000 0.462 483 R N 1.293 121.896 120.500 0.172 0.000 2.518 483 R HA 0.196 4.535 4.340 -0.001 0.000 0.287 483 R C -1.697 174.630 176.300 0.045 0.000 1.135 483 R CA -0.343 55.849 56.100 0.153 0.000 0.967 483 R CB 0.884 31.329 30.300 0.242 0.000 1.212 483 R HN 0.418 nan 8.270 nan 0.000 0.422 484 K N 2.274 122.699 120.400 0.042 0.000 2.123 484 K HA 0.443 4.763 4.320 -0.001 0.000 0.259 484 K C 0.055 176.663 176.600 0.013 0.000 0.960 484 K CA -0.767 55.534 56.287 0.024 0.000 0.872 484 K CB 1.809 34.387 32.500 0.131 0.000 1.079 484 K HN 0.783 nan 8.250 nan 0.000 0.440 485 T N -1.699 112.834 114.554 -0.035 0.000 2.865 485 T HA 0.172 4.522 4.350 -0.001 0.000 0.302 485 T C 0.998 175.740 174.700 0.071 0.000 1.078 485 T CA -0.778 61.287 62.100 -0.058 0.000 0.942 485 T CB 0.558 69.245 68.868 -0.301 0.000 1.387 485 T HN 0.594 nan 8.240 nan 0.000 0.557 486 S N 0.250 116.017 115.700 0.112 0.000 2.596 486 S HA 0.486 4.956 4.470 -0.001 0.000 0.262 486 S C 0.263 174.995 174.600 0.220 0.000 1.218 486 S CA -0.987 57.309 58.200 0.159 0.000 0.998 486 S CB -0.330 62.979 63.200 0.183 0.000 1.060 486 S HN 0.911 nan 8.310 nan 0.000 0.552 487 I N -1.886 118.761 120.570 0.129 0.000 2.503 487 I HA 0.479 4.648 4.170 -0.001 0.000 0.282 487 I C -1.193 174.947 176.117 0.038 0.000 1.059 487 I CA -0.905 60.438 61.300 0.071 0.000 1.081 487 I CB 1.309 39.187 38.000 -0.203 0.000 1.210 487 I HN 0.339 nan 8.210 nan 0.000 0.450 488 K N 5.889 126.353 120.400 0.107 0.000 2.264 488 K HA 0.435 4.755 4.320 -0.001 0.000 0.277 488 K C 0.011 176.613 176.600 0.004 0.000 1.067 488 K CA -0.469 55.819 56.287 0.001 0.000 0.900 488 K CB 2.015 34.450 32.500 -0.107 0.000 1.124 488 K HN 0.603 nan 8.250 nan 0.000 0.469 489 K N 1.535 121.915 120.400 -0.033 0.000 2.234 489 K HA 0.051 4.370 4.320 -0.001 0.000 0.251 489 K C 0.102 176.697 176.600 -0.009 0.000 1.011 489 K CA -0.177 56.091 56.287 -0.032 0.000 0.889 489 K CB 0.312 32.769 32.500 -0.073 0.000 1.011 489 K HN 0.582 nan 8.250 nan 0.000 0.505 490 N N 1.809 120.500 118.700 -0.015 0.000 2.843 490 N HA -0.235 4.504 4.740 -0.001 0.000 0.303 490 N C -0.665 174.980 175.510 0.225 0.000 1.092 490 N CA 1.046 54.084 53.050 -0.019 0.000 0.802 490 N CB -0.652 37.577 38.487 -0.431 0.000 0.984 490 N HN 0.548 nan 8.380 nan 0.000 0.595 491 T N 0.434 115.222 114.554 0.391 0.000 3.225 491 T HA 0.309 4.658 4.350 -0.001 0.000 0.356 491 T C 0.243 175.023 174.700 0.133 0.000 1.460 491 T CA -0.741 61.530 62.100 0.285 0.000 1.126 491 T CB 0.779 69.709 68.868 0.103 0.000 1.321 491 T HN 0.221 nan 8.240 nan 0.000 0.478 492 L N 3.617 124.853 121.223 0.021 0.000 2.667 492 L HA 0.424 4.764 4.340 -0.001 0.000 0.232 492 L C 0.515 177.362 176.870 -0.039 0.000 1.138 492 L CA -0.056 54.753 54.840 -0.052 0.000 0.921 492 L CB -0.066 41.900 42.059 -0.155 0.000 1.180 492 L HN 0.606 nan 8.230 nan 0.000 0.487 493 N N 0.587 119.276 118.700 -0.018 0.000 2.726 493 N HA 0.278 5.018 4.740 -0.001 0.000 0.253 493 N C -2.735 172.750 175.510 -0.041 0.000 1.530 493 N CA -0.837 52.197 53.050 -0.026 0.000 0.772 493 N CB 1.323 39.794 38.487 -0.027 0.000 1.220 493 N HN -0.076 nan 8.380 nan 0.000 0.508 494 P HA 0.176 nan 4.420 nan 0.000 0.272 494 P C -0.274 176.847 177.300 -0.298 0.000 1.240 494 P CA 0.242 63.187 63.100 -0.258 0.000 0.791 494 P CB 0.687 32.172 31.700 -0.359 0.000 0.978 495 T N 1.350 115.622 114.554 -0.470 0.000 3.078 495 T HA 0.264 4.613 4.350 -0.001 0.000 0.328 495 T C -0.229 174.271 174.700 -0.334 0.000 0.987 495 T CA 0.020 61.968 62.100 -0.253 0.000 1.049 495 T CB -0.055 68.748 68.868 -0.108 0.000 1.011 495 T HN 0.228 nan 8.240 nan 0.000 0.463 496 Y N 1.247 121.568 120.300 0.035 0.000 2.343 496 Y HA 0.218 4.768 4.550 -0.001 0.000 0.294 496 Y C 1.626 177.539 175.900 0.021 0.000 1.122 496 Y CA -0.544 57.571 58.100 0.026 0.000 1.173 496 Y CB 0.027 38.502 38.460 0.025 0.000 1.077 496 Y HN 0.496 nan 8.280 nan 0.000 0.542 497 N N 1.518 120.333 118.700 0.192 0.000 2.710 497 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 497 N C -0.925 174.643 175.510 0.096 0.000 1.059 497 N CA 1.137 54.253 53.050 0.110 0.000 0.720 497 N CB -1.229 37.296 38.487 0.062 0.000 0.983 497 N HN 0.591 nan 8.380 nan 0.000 0.544 498 E N -0.422 119.850 120.200 0.120 0.000 2.207 498 E HA 0.718 5.068 4.350 -0.001 0.000 0.270 498 E C -0.126 176.485 176.600 0.018 0.000 0.927 498 E CA -0.696 55.744 56.400 0.067 0.000 0.799 498 E CB 1.552 31.301 29.700 0.082 0.000 1.172 498 E HN 0.296 nan 8.360 nan 0.000 0.404 499 A N 2.447 125.261 122.820 -0.010 0.000 2.299 499 A HA 0.705 5.024 4.320 -0.001 0.000 0.332 499 A C -0.899 176.624 177.584 -0.102 0.000 1.131 499 A CA -0.663 51.344 52.037 -0.049 0.000 0.844 499 A CB 0.661 19.640 19.000 -0.035 0.000 1.251 499 A HN 0.549 nan 8.150 nan 0.000 0.486 500 L N 1.876 122.984 121.223 -0.193 0.000 2.401 500 L HA 0.329 4.669 4.340 -0.001 0.000 0.263 500 L C -0.212 176.404 176.870 -0.423 0.000 1.004 500 L CA -0.959 53.685 54.840 -0.327 0.000 0.881 500 L CB 1.378 43.141 42.059 -0.495 0.000 1.219 500 L HN 0.612 nan 8.230 nan 0.000 0.441 501 V N 0.190 120.001 119.914 -0.172 0.000 2.458 501 V HA 0.256 4.376 4.120 -0.001 0.000 0.287 501 V C -0.252 175.948 176.094 0.177 0.000 1.009 501 V CA 0.582 62.867 62.300 -0.025 0.000 1.091 501 V CB -0.469 31.379 31.823 0.042 0.000 0.960 501 V HN 0.449 nan 8.190 nan 0.000 0.476 502 F N 3.209 123.176 119.950 0.029 0.000 2.598 502 F HA 0.613 5.140 4.527 -0.001 0.000 0.327 502 F C -0.168 175.643 175.800 0.019 0.000 1.057 502 F CA -1.208 56.802 58.000 0.018 0.000 0.957 502 F CB 2.534 41.539 39.000 0.008 0.000 1.278 502 F HN 0.684 nan 8.300 nan 0.000 0.484 503 D N 1.153 121.649 120.400 0.160 0.000 2.513 503 D HA 0.352 4.992 4.640 -0.001 0.000 0.295 503 D C -0.787 175.510 176.300 -0.005 0.000 1.202 503 D CA -0.104 53.941 54.000 0.075 0.000 0.849 503 D CB 0.353 41.188 40.800 0.059 0.000 1.116 503 D HN 0.008 nan 8.370 nan 0.000 0.502 504 V N -0.144 119.742 119.914 -0.047 0.000 3.336 504 V HA 0.931 5.050 4.120 -0.001 0.000 0.314 504 V C 0.768 176.795 176.094 -0.112 0.000 1.088 504 V CA -0.790 61.429 62.300 -0.135 0.000 1.033 504 V CB 1.385 33.065 31.823 -0.239 0.000 1.181 504 V HN 0.656 nan 8.190 nan 0.000 0.449 505 A N 0.600 123.359 122.820 -0.102 0.000 2.387 505 A HA 0.847 5.166 4.320 -0.001 0.000 0.303 505 A C -2.319 175.311 177.584 0.077 0.000 1.145 505 A CA -1.626 50.420 52.037 0.016 0.000 0.801 505 A CB 1.078 20.092 19.000 0.023 0.000 1.342 505 A HN 0.613 nan 8.150 nan 0.000 0.440 506 P HA -0.170 nan 4.420 nan 0.000 0.203 506 P C 1.274 178.648 177.300 0.124 0.000 0.968 506 P CA 1.367 64.608 63.100 0.234 0.000 0.904 506 P CB -0.009 31.781 31.700 0.149 0.000 0.646 507 E N -0.309 119.930 120.200 0.065 0.000 2.233 507 E HA -0.273 4.077 4.350 -0.001 0.000 0.210 507 E C 1.692 178.288 176.600 -0.006 0.000 1.046 507 E CA 1.876 58.289 56.400 0.022 0.000 0.844 507 E CB -0.541 29.165 29.700 0.011 0.000 0.741 507 E HN 0.083 nan 8.360 nan 0.000 0.465 508 S N -0.070 115.626 115.700 -0.007 0.000 2.493 508 S HA -0.137 4.333 4.470 -0.001 0.000 0.243 508 S C 1.651 176.209 174.600 -0.070 0.000 0.991 508 S CA 0.960 59.137 58.200 -0.037 0.000 0.957 508 S CB -0.142 63.035 63.200 -0.040 0.000 0.756 508 S HN 0.456 nan 8.310 nan 0.000 0.521 509 V N 0.987 120.862 119.914 -0.066 0.000 3.602 509 V HA 0.113 4.232 4.120 -0.001 0.000 0.289 509 V C 1.338 177.237 176.094 -0.326 0.000 1.265 509 V CA 0.645 62.841 62.300 -0.172 0.000 1.202 509 V CB -1.203 30.616 31.823 -0.006 0.000 1.012 509 V HN 0.633 nan 8.190 nan 0.000 0.431 510 E N -0.539 119.534 120.200 -0.212 0.000 2.463 510 E HA 0.057 4.407 4.350 -0.001 0.000 0.193 510 E C 1.145 177.616 176.600 -0.215 0.000 1.041 510 E CA 0.285 56.558 56.400 -0.211 0.000 0.879 510 E CB -0.413 29.216 29.700 -0.118 0.000 0.997 510 E HN 0.745 nan 8.360 nan 0.000 0.478 511 N N 1.011 119.578 118.700 -0.223 0.000 2.416 511 N HA -0.047 4.693 4.740 -0.001 0.000 0.177 511 N C 0.208 175.615 175.510 -0.172 0.000 1.036 511 N CA 0.824 53.789 53.050 -0.141 0.000 0.901 511 N CB 0.376 38.825 38.487 -0.064 0.000 0.976 511 N HN 0.010 nan 8.380 nan 0.000 0.444 512 V N -0.792 118.847 119.914 -0.458 0.000 4.253 512 V HA -0.234 3.886 4.120 -0.001 0.000 0.233 512 V C 0.457 176.692 176.094 0.236 0.000 0.511 512 V CA 0.819 62.742 62.300 -0.627 0.000 0.872 512 V CB -2.712 28.916 31.823 -0.325 0.000 0.899 512 V HN 0.370 nan 8.190 nan 0.000 1.196 513 G N -0.290 108.710 108.800 0.334 0.000 2.417 513 G HA2 0.736 4.696 3.960 -0.001 0.000 0.320 513 G HA3 0.736 4.696 3.960 -0.001 0.000 0.320 513 G C -1.086 174.050 174.900 0.394 0.000 1.204 513 G CA -0.636 44.669 45.100 0.341 0.000 0.923 513 G HN 1.147 nan 8.290 nan 0.000 0.466 514 L N 2.148 123.545 121.223 0.290 0.000 3.188 514 L HA 0.331 4.671 4.340 -0.001 0.000 0.220 514 L C -0.398 176.540 176.870 0.113 0.000 1.002 514 L CA -0.341 54.614 54.840 0.193 0.000 1.228 514 L CB 1.046 43.212 42.059 0.178 0.000 1.540 514 L HN 0.532 nan 8.230 nan 0.000 0.655 515 S N 4.695 120.439 115.700 0.073 0.000 2.422 515 S HA 0.817 5.286 4.470 -0.001 0.000 0.298 515 S C -0.080 174.503 174.600 -0.027 0.000 1.118 515 S CA -0.579 57.633 58.200 0.020 0.000 1.083 515 S CB 0.154 63.367 63.200 0.022 0.000 0.971 515 S HN 0.475 nan 8.310 nan 0.000 0.478 516 I N 2.624 123.137 120.570 -0.095 0.000 2.648 516 I HA 0.947 5.117 4.170 -0.001 0.000 0.304 516 I C -0.112 175.906 176.117 -0.165 0.000 1.009 516 I CA -1.262 59.942 61.300 -0.161 0.000 1.114 516 I CB 1.863 39.687 38.000 -0.294 0.000 1.293 516 I HN 0.653 nan 8.210 nan 0.000 0.449 517 A N 3.571 126.286 122.820 -0.176 0.000 2.539 517 A HA 0.744 5.063 4.320 -0.001 0.000 0.296 517 A C -1.024 176.436 177.584 -0.207 0.000 1.073 517 A CA -0.619 51.323 52.037 -0.158 0.000 0.700 517 A CB 1.959 20.891 19.000 -0.113 0.000 1.296 517 A HN 0.514 nan 8.150 nan 0.000 0.405 518 V N 2.581 122.400 119.914 -0.159 0.000 2.288 518 V HA 0.390 4.510 4.120 -0.001 0.000 0.266 518 V C 0.143 176.176 176.094 -0.102 0.000 1.048 518 V CA -0.422 61.788 62.300 -0.150 0.000 0.842 518 V CB 0.311 32.089 31.823 -0.076 0.000 1.064 518 V HN 0.691 nan 8.190 nan 0.000 0.472 519 V N 1.479 121.276 119.914 -0.194 0.000 2.743 519 V HA 0.533 4.653 4.120 -0.001 0.000 0.301 519 V C -0.023 176.261 176.094 0.316 0.000 1.057 519 V CA -0.701 61.607 62.300 0.014 0.000 1.006 519 V CB 1.879 33.706 31.823 0.006 0.000 1.024 519 V HN 0.733 nan 8.190 nan 0.000 0.473 520 D N 1.249 121.823 120.400 0.290 0.000 2.454 520 D HA 0.173 4.813 4.640 -0.001 0.000 0.225 520 D C -0.748 175.665 176.300 0.188 0.000 1.081 520 D CA -0.546 53.606 54.000 0.254 0.000 0.864 520 D CB 0.637 41.521 40.800 0.140 0.000 1.040 520 D HN 0.603 nan 8.370 nan 0.000 0.517 521 Y N 3.432 123.732 120.300 -0.000 0.000 2.713 521 Y HA 0.146 4.696 4.550 -0.000 0.000 0.341 521 Y C -0.260 175.568 175.900 -0.120 0.000 1.167 521 Y CA 0.289 58.263 58.100 -0.212 0.000 1.503 521 Y CB 0.353 38.558 38.460 -0.425 0.000 1.199 521 Y HN 0.286 nan 8.280 nan 0.000 0.525 522 D N 4.669 124.907 120.400 -0.270 0.000 2.375 522 D HA 0.148 4.788 4.640 -0.001 0.000 0.247 522 D C 0.486 176.638 176.300 -0.246 0.000 1.061 522 D CA -0.695 53.227 54.000 -0.131 0.000 0.834 522 D CB 1.041 41.794 40.800 -0.078 0.000 1.247 522 D HN 0.658 nan 8.370 nan 0.000 0.489 523 C N 4.319 123.576 119.300 -0.072 0.000 2.505 523 C HA 0.093 4.553 4.460 -0.001 0.000 0.279 523 C C 2.332 177.282 174.990 -0.066 0.000 1.316 523 C CA -0.110 58.873 59.018 -0.058 0.000 1.720 523 C CB -0.888 26.870 27.740 0.030 0.000 2.050 523 C HN 0.641 nan 8.230 nan 0.000 0.493 524 I N 2.506 123.034 120.570 -0.069 0.000 2.032 524 I HA 0.064 4.234 4.170 -0.001 0.000 0.231 524 I C 2.107 178.246 176.117 0.037 0.000 1.035 524 I CA 1.930 63.203 61.300 -0.044 0.000 1.312 524 I CB -2.212 35.714 38.000 -0.123 0.000 1.041 524 I HN 0.554 nan 8.210 nan 0.000 0.390 525 G N -1.468 107.370 108.800 0.064 0.000 2.510 525 G HA2 0.232 4.191 3.960 -0.001 0.000 0.280 525 G HA3 0.232 4.191 3.960 -0.001 0.000 0.280 525 G C -0.821 174.118 174.900 0.065 0.000 1.386 525 G CA -0.067 45.093 45.100 0.101 0.000 1.047 525 G HN 0.357 nan 8.290 nan 0.000 0.527 526 H N -0.132 118.924 119.070 -0.023 0.000 2.482 526 H HA 0.263 4.819 4.556 -0.001 0.000 0.344 526 H C 0.579 175.869 175.328 -0.064 0.000 1.151 526 H CA -0.510 55.499 56.048 -0.064 0.000 1.300 526 H CB 0.606 30.344 29.762 -0.039 0.000 1.494 526 H HN 0.282 nan 8.280 nan 0.000 0.542 527 N N 2.971 121.476 118.700 -0.324 0.000 2.357 527 N HA -0.057 4.682 4.740 -0.001 0.000 0.257 527 N C -0.539 174.984 175.510 0.022 0.000 1.250 527 N CA 0.744 53.697 53.050 -0.162 0.000 0.862 527 N CB 0.483 38.845 38.487 -0.208 0.000 1.066 527 N HN 0.584 nan 8.380 nan 0.000 0.468 528 E N 0.748 120.981 120.200 0.055 0.000 2.212 528 E HA 0.294 4.643 4.350 -0.001 0.000 0.268 528 E C -0.512 176.131 176.600 0.071 0.000 0.902 528 E CA -0.904 55.537 56.400 0.068 0.000 0.779 528 E CB 2.235 31.972 29.700 0.063 0.000 1.172 528 E HN 0.164 nan 8.360 nan 0.000 0.409 529 V N 4.384 124.327 119.914 0.048 0.000 2.479 529 V HA 0.012 4.131 4.120 -0.001 0.000 0.281 529 V C 1.307 177.413 176.094 0.020 0.000 1.031 529 V CA 0.504 62.817 62.300 0.020 0.000 1.038 529 V CB 0.211 32.035 31.823 0.001 0.000 0.981 529 V HN 0.699 nan 8.190 nan 0.000 0.478 530 I N 3.445 124.024 120.570 0.015 0.000 2.480 530 I HA 0.273 4.442 4.170 -0.001 0.000 0.251 530 I C 1.209 177.323 176.117 -0.006 0.000 1.124 530 I CA 1.065 62.373 61.300 0.013 0.000 1.444 530 I CB 0.016 38.027 38.000 0.017 0.000 1.098 530 I HN 0.752 nan 8.210 nan 0.000 0.428 531 G N 0.076 108.862 108.800 -0.024 0.000 2.576 531 G HA2 0.549 4.508 3.960 -0.001 0.000 0.290 531 G HA3 0.549 4.508 3.960 -0.001 0.000 0.290 531 G C -1.602 173.266 174.900 -0.053 0.000 1.442 531 G CA -0.085 44.995 45.100 -0.033 0.000 0.792 531 G HN 0.008 nan 8.290 nan 0.000 0.491 532 V N -2.871 117.014 119.914 -0.048 0.000 3.147 532 V HA 0.870 4.989 4.120 -0.001 0.000 0.306 532 V C 0.201 176.266 176.094 -0.048 0.000 1.209 532 V CA -0.313 61.950 62.300 -0.062 0.000 1.023 532 V CB 1.067 32.862 31.823 -0.046 0.000 1.059 532 V HN 1.946 nan 8.190 nan 0.000 0.435 533 C N 2.238 121.499 119.300 -0.064 0.000 3.277 533 C HA 0.918 5.377 4.460 -0.001 0.000 0.367 533 C C 0.722 175.691 174.990 -0.036 0.000 1.949 533 C CA 0.157 59.154 59.018 -0.034 0.000 1.428 533 C CB 1.728 29.467 27.740 -0.001 0.000 2.409 533 C HN 1.388 nan 8.230 nan 0.000 0.460 534 R N -1.159 119.326 120.500 -0.024 0.000 2.834 534 R HA 0.236 4.576 4.340 -0.001 0.000 0.129 534 R C 0.538 176.868 176.300 0.049 0.000 0.870 534 R CA 0.828 56.934 56.100 0.011 0.000 1.989 534 R CB -0.256 30.056 30.300 0.021 0.000 1.647 534 R HN 1.320 nan 8.270 nan 0.000 0.512 535 V N 0.988 120.896 119.914 -0.010 0.000 1.963 535 V HA -0.284 3.836 4.120 -0.001 0.000 0.089 535 V C 0.868 177.128 176.094 0.277 0.000 0.495 535 V CA 1.715 64.025 62.300 0.016 0.000 1.412 535 V CB -2.090 29.707 31.823 -0.043 0.000 1.645 535 V HN 0.718 nan 8.190 nan 0.000 0.889 536 G N -0.692 108.247 108.800 0.231 0.000 2.671 536 G HA2 0.606 4.566 3.960 -0.001 0.000 0.275 536 G HA3 0.606 4.566 3.960 -0.001 0.000 0.275 536 G C -2.501 172.493 174.900 0.156 0.000 1.368 536 G CA -1.001 44.265 45.100 0.277 0.000 1.044 536 G HN 0.304 nan 8.290 nan 0.000 0.543 537 P HA 0.253 nan 4.420 nan 0.000 0.248 537 P C -0.231 177.094 177.300 0.043 0.000 1.553 537 P CA 0.768 63.898 63.100 0.050 0.000 0.901 537 P CB -0.401 31.312 31.700 0.023 0.000 1.816 538 E N 0.394 120.623 120.200 0.050 0.000 2.400 538 E HA 0.498 4.848 4.350 -0.001 0.000 0.232 538 E C 1.319 177.935 176.600 0.027 0.000 0.988 538 E CA -0.132 56.288 56.400 0.033 0.000 0.823 538 E CB 0.123 29.841 29.700 0.031 0.000 1.246 538 E HN 0.209 nan 8.360 nan 0.000 0.441 539 A N 0.630 123.462 122.820 0.021 0.000 2.245 539 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 539 A C 2.369 179.959 177.584 0.010 0.000 1.171 539 A CA 1.922 53.968 52.037 0.014 0.000 0.688 539 A CB -0.286 18.720 19.000 0.010 0.000 0.781 539 A HN 1.318 nan 8.150 nan 0.000 0.479 540 A N -1.308 121.521 122.820 0.015 0.000 2.119 540 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 540 A C 1.109 178.707 177.584 0.024 0.000 1.152 540 A CA 1.143 53.191 52.037 0.018 0.000 0.708 540 A CB 0.058 19.070 19.000 0.021 0.000 0.805 540 A HN 0.404 nan 8.150 nan 0.000 0.460 541 D N -1.305 119.106 120.400 0.019 0.000 2.443 541 D HA 0.275 4.915 4.640 -0.001 0.000 0.281 541 D C -2.290 174.014 176.300 0.007 0.000 1.210 541 D CA -1.440 52.577 54.000 0.029 0.000 0.875 541 D CB 1.044 41.848 40.800 0.007 0.000 1.125 541 D HN -0.023 nan 8.370 nan 0.000 0.503 542 P HA -0.178 nan 4.420 nan 0.000 0.215 542 P C 1.398 178.703 177.300 0.009 0.000 1.157 542 P CA 1.068 64.137 63.100 -0.052 0.000 0.874 542 P CB 0.117 31.733 31.700 -0.141 0.000 0.790 543 H N -1.092 118.035 119.070 0.094 0.000 2.407 543 H HA -0.158 4.397 4.556 -0.001 0.000 0.293 543 H C 2.087 177.499 175.328 0.141 0.000 1.122 543 H CA 1.966 58.114 56.048 0.167 0.000 1.232 543 H CB -1.180 28.722 29.762 0.234 0.000 1.361 543 H HN 0.232 nan 8.280 nan 0.000 0.498 544 G N 0.824 109.645 108.800 0.035 0.000 2.439 544 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.212 544 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.212 544 G C 1.830 176.832 174.900 0.171 0.000 1.199 544 G CA 0.645 45.670 45.100 -0.124 0.000 0.807 544 G HN 0.475 nan 8.290 nan 0.000 0.537 545 R N 0.873 121.481 120.500 0.180 0.000 2.127 545 R HA -0.023 4.317 4.340 -0.001 0.000 0.238 545 R C 2.048 178.523 176.300 0.292 0.000 1.134 545 R CA 1.747 58.007 56.100 0.267 0.000 0.975 545 R CB -0.554 29.837 30.300 0.152 0.000 0.865 545 R HN 0.421 nan 8.270 nan 0.000 0.447 546 E N 0.547 120.886 120.200 0.232 0.000 2.046 546 E HA -0.198 4.152 4.350 -0.001 0.000 0.190 546 E C 1.991 178.754 176.600 0.271 0.000 0.982 546 E CA 0.871 57.394 56.400 0.206 0.000 0.800 546 E CB -0.450 29.346 29.700 0.160 0.000 0.756 546 E HN 0.446 nan 8.360 nan 0.000 0.449 547 H N -0.283 118.899 119.070 0.186 0.000 2.496 547 H HA -0.194 4.362 4.556 -0.001 0.000 0.296 547 H C 1.433 176.854 175.328 0.156 0.000 1.107 547 H CA 1.476 57.616 56.048 0.154 0.000 1.263 547 H CB -0.246 29.639 29.762 0.205 0.000 1.369 547 H HN 0.352 nan 8.280 nan 0.000 0.541 548 W N 0.141 121.591 121.300 0.251 0.000 2.488 548 W HA 0.043 4.702 4.660 -0.001 0.000 0.304 548 W C 2.943 179.526 176.519 0.107 0.000 1.175 548 W CA 1.281 58.739 57.345 0.188 0.000 1.365 548 W CB -0.091 29.464 29.460 0.158 0.000 1.131 548 W HN 0.243 nan 8.180 nan 0.000 0.520 549 A N 1.194 124.260 122.820 0.410 0.000 1.873 549 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 549 A C 1.630 179.324 177.584 0.183 0.000 1.193 549 A CA 2.159 54.333 52.037 0.228 0.000 0.629 549 A CB -1.275 17.808 19.000 0.138 0.000 0.826 549 A HN 0.566 nan 8.150 nan 0.000 0.447 550 E N -0.633 119.649 120.200 0.136 0.000 2.512 550 E HA -0.006 4.344 4.350 -0.001 0.000 0.195 550 E C 0.938 177.552 176.600 0.024 0.000 1.083 550 E CA 0.517 56.949 56.400 0.054 0.000 0.873 550 E CB -0.424 29.282 29.700 0.010 0.000 0.897 550 E HN 0.532 nan 8.360 nan 0.000 0.514 551 M N 1.507 121.175 119.600 0.113 0.000 3.131 551 M HA 0.299 4.779 4.480 -0.001 0.000 0.213 551 M C -0.953 175.430 176.300 0.139 0.000 1.307 551 M CA -0.021 55.330 55.300 0.085 0.000 1.263 551 M CB -0.821 31.870 32.600 0.152 0.000 1.419 551 M HN 0.242 nan 8.290 nan 0.000 0.446 552 L N -2.104 119.158 121.223 0.065 0.000 2.643 552 L HA 0.696 5.036 4.340 -0.001 0.000 0.256 552 L C 1.198 178.063 176.870 -0.008 0.000 0.828 552 L CA -0.504 54.349 54.840 0.020 0.000 1.186 552 L CB -0.595 41.488 42.059 0.041 0.000 1.621 552 L HN 0.130 nan 8.230 nan 0.000 0.368 553 A N 0.663 123.475 122.820 -0.014 0.000 1.271 553 A HA -0.273 4.047 4.320 -0.001 0.000 0.306 553 A C 0.386 177.952 177.584 -0.031 0.000 1.266 553 A CA 2.139 54.164 52.037 -0.019 0.000 1.093 553 A CB -1.932 17.062 19.000 -0.010 0.000 1.471 553 A HN 0.761 nan 8.150 nan 0.000 0.723 554 N N 1.466 120.145 118.700 -0.034 0.000 2.949 554 N HA 0.434 5.174 4.740 -0.001 0.000 0.243 554 N C -2.774 172.708 175.510 -0.047 0.000 1.113 554 N CA -1.112 51.914 53.050 -0.041 0.000 0.980 554 N CB 0.682 39.142 38.487 -0.046 0.000 1.256 554 N HN 0.261 nan 8.380 nan 0.000 0.508 555 P HA -0.160 nan 4.420 nan 0.000 0.155 555 P C 0.163 177.439 177.300 -0.039 0.000 1.105 555 P CA 0.982 64.051 63.100 -0.051 0.000 0.873 555 P CB -0.196 31.471 31.700 -0.054 0.000 1.585 556 R N -1.523 118.951 120.500 -0.043 0.000 3.442 556 R HA 0.083 4.422 4.340 -0.001 0.000 0.264 556 R C 0.401 176.661 176.300 -0.066 0.000 0.875 556 R CA -0.367 55.707 56.100 -0.044 0.000 0.783 556 R CB -0.478 29.802 30.300 -0.033 0.000 1.501 556 R HN -0.070 nan 8.270 nan 0.000 0.491 557 K N -0.236 120.124 120.400 -0.067 0.000 6.280 557 K HA -0.228 4.091 4.320 -0.001 0.000 0.381 557 K C -1.716 174.807 176.600 -0.128 0.000 0.627 557 K CA 2.790 59.026 56.287 -0.086 0.000 1.297 557 K CB -2.193 30.264 32.500 -0.072 0.000 0.809 557 K HN 0.618 nan 8.250 nan 0.000 0.885 558 P HA -0.116 nan 4.420 nan 0.000 0.253 558 P C -0.520 176.630 177.300 -0.250 0.000 1.159 558 P CA 1.666 64.671 63.100 -0.158 0.000 0.779 558 P CB 0.192 31.821 31.700 -0.118 0.000 0.745 559 V N 0.156 119.857 119.914 -0.354 0.000 6.063 559 V HA 0.002 4.121 4.120 -0.001 0.000 1.008 559 V C 0.325 176.119 176.094 -0.499 0.000 2.783 559 V CA -0.319 61.522 62.300 -0.765 0.000 5.181 559 V CB -1.884 29.497 31.823 -0.737 0.000 0.294 559 V HN 0.399 nan 8.190 nan 0.000 0.692 560 E N 0.856 120.893 120.200 -0.272 0.000 2.405 560 E HA 0.520 4.870 4.350 -0.001 0.000 0.253 560 E C 0.304 176.850 176.600 -0.090 0.000 1.257 560 E CA 0.074 56.357 56.400 -0.195 0.000 0.960 560 E CB 0.354 29.951 29.700 -0.172 0.000 1.077 560 E HN 0.695 nan 8.360 nan 0.000 0.512 561 H N -0.188 118.690 119.070 -0.321 0.000 3.526 561 H HA -0.094 4.462 4.556 -0.001 0.000 0.386 561 H C -1.291 173.880 175.328 -0.262 0.000 1.317 561 H CA 0.289 56.132 56.048 -0.342 0.000 1.390 561 H CB -1.681 27.983 29.762 -0.163 0.000 1.459 561 H HN 0.540 nan 8.280 nan 0.000 0.457 562 W N 3.047 124.138 121.300 -0.350 0.000 2.517 562 W HA 0.330 4.990 4.660 -0.001 0.000 0.345 562 W C -0.037 176.199 176.519 -0.471 0.000 1.222 562 W CA 0.358 57.484 57.345 -0.365 0.000 1.409 562 W CB 0.133 29.503 29.460 -0.150 0.000 1.223 562 W HN 0.502 nan 8.180 nan 0.000 0.610 563 H N -0.099 119.140 119.070 0.281 0.000 2.713 563 H HA 0.383 4.939 4.556 -0.000 0.000 0.340 563 H C 0.005 175.336 175.328 0.004 0.000 1.271 563 H CA -0.956 55.153 56.048 0.102 0.000 1.306 563 H CB 0.498 30.334 29.762 0.123 0.000 1.839 563 H HN 0.437 nan 8.280 nan 0.000 0.627 564 Q N 0.063 119.937 119.800 0.122 0.000 2.249 564 Q HA 0.312 4.652 4.340 -0.001 0.000 0.226 564 Q C 0.580 176.589 176.000 0.015 0.000 0.983 564 Q CA -0.462 55.348 55.803 0.010 0.000 0.930 564 Q CB 1.315 30.061 28.738 0.012 0.000 1.193 564 Q HN 0.421 nan 8.270 nan 0.000 0.508 565 L N 0.638 121.845 121.223 -0.027 0.000 3.016 565 L HA 0.141 4.480 4.340 -0.001 0.000 0.267 565 L C 0.510 177.369 176.870 -0.019 0.000 1.182 565 L CA -0.041 54.782 54.840 -0.028 0.000 0.997 565 L CB 1.018 43.046 42.059 -0.052 0.000 1.354 565 L HN 0.391 nan 8.230 nan 0.000 0.569 566 V N 0.564 120.471 119.914 -0.011 0.000 3.431 566 V HA -0.113 4.007 4.120 -0.001 0.000 0.303 566 V C 0.437 176.534 176.094 0.005 0.000 1.179 566 V CA 0.880 63.178 62.300 -0.003 0.000 1.284 566 V CB -1.482 30.342 31.823 0.003 0.000 1.036 566 V HN 0.401 nan 8.190 nan 0.000 0.425 567 E N 0.318 120.518 120.200 0.000 0.000 2.167 567 E HA 0.237 4.587 4.350 -0.001 0.000 0.247 567 E C 0.290 176.890 176.600 -0.001 0.000 0.961 567 E CA -0.153 56.248 56.400 0.003 0.000 0.797 567 E CB 0.561 30.261 29.700 -0.000 0.000 1.182 567 E HN 0.528 nan 8.360 nan 0.000 0.437 568 E N 3.426 123.629 120.200 0.005 0.000 2.505 568 E HA -0.088 4.261 4.350 -0.001 0.000 0.197 568 E C 0.018 176.622 176.600 0.008 0.000 1.111 568 E CA 0.016 56.420 56.400 0.008 0.000 0.887 568 E CB -0.571 29.137 29.700 0.014 0.000 0.913 568 E HN 0.447 nan 8.360 nan 0.000 0.517 569 K N 0.000 120.403 120.400 0.005 0.000 2.780 569 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 569 K CA 0.000 56.291 56.287 0.006 0.000 0.838 569 K CB 0.000 32.501 32.500 0.002 0.000 1.064 569 K HN 0.000 nan 8.250 nan 0.000 0.543