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 1i1a_1_D DATA FIRST_RESID 239 DATA SEQUENCE SVFIFPPKTK DVLGGGLTPK VTcVVVDISQ NDPEVRFSWF IDDVEVHTAQ DATA SEQUENCE THAPEKQSNS TLRSVSELPI VERDWLNGKT FKcKVNSGAF PAPIEKSISK DATA SEQUENCE PEGTPRGPQV YTMAPPKEEM TQSQVSITcM VKGFYPPDIY TEWKMNGQPQ DATA SEQUENCE ENYKNTPPTM DTDGSYFLYS KLNVKKETWQ QGNTFTcSVL HEGLENEHTE DATA SEQUENCE KSLSH 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.414 174.600 -0.310 0.000 1.055 239 S CA 0.000 58.074 58.200 -0.211 0.000 1.107 239 S CB 0.000 63.146 63.200 -0.089 0.000 0.593 240 V N 4.102 123.734 119.914 -0.470 0.000 2.447 240 V HA 0.619 4.739 4.120 -0.000 0.000 0.292 240 V C -1.103 174.729 176.094 -0.436 0.000 1.021 240 V CA -0.418 61.708 62.300 -0.290 0.000 0.850 240 V CB 0.916 32.707 31.823 -0.054 0.000 1.005 240 V HN 0.825 nan 8.190 nan 0.000 0.426 241 F N 4.108 124.111 119.950 0.089 0.000 2.432 241 F HA 0.643 5.170 4.527 -0.000 0.000 0.329 241 F C 0.259 176.051 175.800 -0.014 0.000 1.076 241 F CA -0.947 57.042 58.000 -0.019 0.000 1.018 241 F CB 1.348 40.260 39.000 -0.146 0.000 1.201 241 F HN 0.340 nan 8.300 nan 0.000 0.489 242 I N 1.305 121.971 120.570 0.161 0.000 2.945 242 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 242 I C -1.018 175.105 176.117 0.010 0.000 1.093 242 I CA -0.118 61.305 61.300 0.204 0.000 1.336 242 I CB 0.290 38.412 38.000 0.204 0.000 1.435 242 I HN 0.375 nan 8.210 nan 0.000 0.593 243 F N 5.105 125.145 119.950 0.150 0.000 2.611 243 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 243 F C -2.212 173.604 175.800 0.026 0.000 1.061 243 F CA -1.489 56.565 58.000 0.089 0.000 0.954 243 F CB 1.898 40.934 39.000 0.059 0.000 1.301 243 F HN 0.343 nan 8.300 nan 0.000 0.482 244 P HA 0.474 nan 4.420 nan 0.000 0.290 244 P C -2.930 174.219 177.300 -0.250 0.000 1.302 244 P CA -2.388 60.624 63.100 -0.148 0.000 0.893 244 P CB 1.646 33.292 31.700 -0.091 0.000 1.272 245 P HA 0.270 nan 4.420 nan 0.000 0.274 245 P C -0.813 176.310 177.300 -0.295 0.000 1.231 245 P CA -0.198 62.630 63.100 -0.452 0.000 0.790 245 P CB 0.137 31.433 31.700 -0.674 0.000 0.951 246 K N 1.005 121.289 120.400 -0.194 0.000 2.378 246 K HA 0.133 4.453 4.320 -0.000 0.000 0.288 246 K C 1.183 177.704 176.600 -0.132 0.000 1.057 246 K CA 0.327 56.551 56.287 -0.106 0.000 0.971 246 K CB -0.882 31.573 32.500 -0.076 0.000 0.975 246 K HN 0.314 nan 8.250 nan 0.000 0.475 247 T N 1.830 116.342 114.554 -0.071 0.000 2.918 247 T HA -0.188 4.161 4.350 -0.000 0.000 0.271 247 T C 1.660 176.291 174.700 -0.115 0.000 1.104 247 T CA 1.407 63.473 62.100 -0.056 0.000 1.114 247 T CB -0.130 68.768 68.868 0.050 0.000 0.855 247 T HN 0.458 nan 8.240 nan 0.000 0.518 248 K N 1.667 121.945 120.400 -0.204 0.000 2.025 248 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 248 K C 1.800 178.253 176.600 -0.245 0.000 1.049 248 K CA 1.567 57.610 56.287 -0.406 0.000 0.933 248 K CB -0.381 31.770 32.500 -0.582 0.000 0.714 248 K HN 0.255 nan 8.250 nan 0.000 0.438 249 D N -0.082 120.204 120.400 -0.189 0.000 2.091 249 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 249 D C 1.851 178.072 176.300 -0.133 0.000 0.980 249 D CA 1.227 55.136 54.000 -0.152 0.000 0.831 249 D CB -0.692 40.018 40.800 -0.149 0.000 0.987 249 D HN 0.101 nan 8.370 nan 0.000 0.460 250 V N 0.728 120.554 119.914 -0.148 0.000 2.982 250 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 250 V C 0.829 176.891 176.094 -0.054 0.000 1.122 250 V CA 0.942 63.175 62.300 -0.111 0.000 1.143 250 V CB -0.326 31.400 31.823 -0.162 0.000 0.726 250 V HN 0.112 nan 8.190 nan 0.000 0.507 251 L N 0.446 121.626 121.223 -0.072 0.000 2.502 251 L HA 0.566 4.906 4.340 -0.000 0.000 0.247 251 L C 1.159 177.992 176.870 -0.063 0.000 1.180 251 L CA 0.182 54.992 54.840 -0.049 0.000 0.956 251 L CB 0.392 42.428 42.059 -0.040 0.000 1.282 251 L HN 0.359 nan 8.230 nan 0.000 0.470 252 G N 1.577 110.344 108.800 -0.054 0.000 4.610 252 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.323 252 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.323 252 G C 0.773 175.627 174.900 -0.077 0.000 1.377 252 G CA 0.298 45.364 45.100 -0.057 0.000 1.023 252 G HN 1.065 nan 8.290 nan 0.000 0.755 253 G N -0.682 108.060 108.800 -0.097 0.000 2.568 253 G HA2 0.179 4.139 3.960 -0.000 0.000 0.334 253 G HA3 0.179 4.139 3.960 -0.000 0.000 0.334 253 G C 1.538 176.386 174.900 -0.087 0.000 1.348 253 G CA 2.264 47.295 45.100 -0.115 0.000 0.949 253 G HN 2.314 nan 8.290 nan 0.000 0.532 254 G N -1.765 106.983 108.800 -0.086 0.000 2.849 254 G HA2 0.490 4.450 3.960 -0.000 0.000 0.202 254 G HA3 0.490 4.450 3.960 -0.000 0.000 0.202 254 G C 0.904 175.763 174.900 -0.068 0.000 1.138 254 G CA 0.335 45.395 45.100 -0.067 0.000 0.692 254 G HN 0.674 nan 8.290 nan 0.000 0.786 255 L N 1.512 122.689 121.223 -0.077 0.000 2.468 255 L HA 0.305 4.644 4.340 -0.000 0.000 0.253 255 L C 0.190 177.007 176.870 -0.089 0.000 1.237 255 L CA 0.114 54.907 54.840 -0.078 0.000 0.823 255 L CB 0.424 42.434 42.059 -0.080 0.000 1.124 255 L HN -0.011 nan 8.230 nan 0.000 0.504 256 T N 1.749 116.247 114.554 -0.094 0.000 2.749 256 T HA 0.280 4.629 4.350 -0.000 0.000 0.287 256 T C -2.362 172.255 174.700 -0.139 0.000 0.970 256 T CA -1.115 60.922 62.100 -0.105 0.000 0.980 256 T CB 1.130 69.941 68.868 -0.095 0.000 0.924 256 T HN 0.386 nan 8.240 nan 0.000 0.456 257 P HA 0.061 nan 4.420 nan 0.000 0.258 257 P C -0.721 176.422 177.300 -0.262 0.000 1.187 257 P CA 0.051 63.016 63.100 -0.224 0.000 0.767 257 P CB 0.375 31.931 31.700 -0.241 0.000 0.770 258 K N 2.702 122.937 120.400 -0.274 0.000 2.425 258 K HA 0.293 4.613 4.320 -0.000 0.000 0.259 258 K C -0.369 176.039 176.600 -0.319 0.000 0.978 258 K CA -0.998 55.110 56.287 -0.299 0.000 0.883 258 K CB 1.668 34.018 32.500 -0.251 0.000 1.110 258 K HN 0.167 nan 8.250 nan 0.000 0.436 259 V N 4.382 124.061 119.914 -0.392 0.000 2.356 259 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 259 V C 0.637 176.706 176.094 -0.042 0.000 1.120 259 V CA 0.378 62.514 62.300 -0.274 0.000 1.181 259 V CB -0.695 30.897 31.823 -0.385 0.000 1.244 259 V HN 0.784 nan 8.190 nan 0.000 0.487 260 T N 2.708 117.270 114.554 0.013 0.000 2.652 260 T HA 0.186 4.536 4.350 -0.000 0.000 0.319 260 T C 0.247 175.186 174.700 0.397 0.000 1.029 260 T CA -0.098 62.054 62.100 0.088 0.000 0.990 260 T CB 0.674 69.491 68.868 -0.085 0.000 1.098 260 T HN 0.728 nan 8.240 nan 0.000 0.520 261 c N 1.701 120.483 118.600 0.302 0.000 2.796 261 c HA 0.320 4.890 4.570 -0.000 0.000 0.365 261 c C -0.680 173.544 174.090 0.223 0.000 0.820 261 c CA -0.791 55.760 56.329 0.369 0.000 1.096 261 c CB -1.338 41.335 42.510 0.270 0.000 1.478 261 c HN 0.670 nan 8.230 nan 0.000 0.635 262 V N 3.813 123.791 119.914 0.107 0.000 2.585 262 V HA 0.300 4.420 4.120 -0.000 0.000 0.296 262 V C 0.492 176.694 176.094 0.179 0.000 1.035 262 V CA 0.243 62.556 62.300 0.022 0.000 1.084 262 V CB 1.308 32.994 31.823 -0.228 0.000 0.953 262 V HN 0.536 nan 8.190 nan 0.000 0.483 263 V N 6.218 126.216 119.914 0.140 0.000 2.417 263 V HA 0.676 4.795 4.120 -0.000 0.000 0.291 263 V C -0.014 176.112 176.094 0.053 0.000 1.024 263 V CA -0.303 62.062 62.300 0.109 0.000 0.861 263 V CB 1.589 33.478 31.823 0.110 0.000 0.985 263 V HN 0.814 nan 8.190 nan 0.000 0.436 264 V N 0.462 120.407 119.914 0.051 0.000 3.167 264 V HA 0.778 4.897 4.120 -0.000 0.000 0.310 264 V C -0.788 175.340 176.094 0.058 0.000 1.207 264 V CA -1.024 61.304 62.300 0.047 0.000 1.059 264 V CB 2.227 34.099 31.823 0.082 0.000 1.079 264 V HN 0.781 nan 8.190 nan 0.000 0.446 265 D N 0.224 120.668 120.400 0.075 0.000 2.942 265 D HA -0.090 4.549 4.640 -0.000 0.000 0.251 265 D C -0.791 175.617 176.300 0.181 0.000 1.054 265 D CA 0.832 54.912 54.000 0.133 0.000 0.826 265 D CB -0.809 40.098 40.800 0.177 0.000 1.044 265 D HN 0.736 nan 8.370 nan 0.000 0.429 266 I N 0.255 120.873 120.570 0.080 0.000 2.644 266 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 266 I C 0.632 176.779 176.117 0.050 0.000 1.180 266 I CA -0.600 60.734 61.300 0.056 0.000 1.040 266 I CB 2.083 39.983 38.000 -0.166 0.000 1.255 266 I HN 0.012 nan 8.210 nan 0.000 0.422 267 S N 2.907 118.653 115.700 0.078 0.000 2.598 267 S HA -0.023 4.447 4.470 -0.000 0.000 0.256 267 S C 0.612 175.229 174.600 0.028 0.000 1.350 267 S CA 0.275 58.506 58.200 0.052 0.000 0.984 267 S CB 0.725 63.960 63.200 0.059 0.000 0.930 267 S HN 0.736 nan 8.310 nan 0.000 0.577 268 Q N 0.778 120.592 119.800 0.024 0.000 2.247 268 Q HA 0.201 4.541 4.340 -0.000 0.000 0.234 268 Q C -0.189 175.820 176.000 0.014 0.000 0.899 268 Q CA 0.091 55.903 55.803 0.015 0.000 0.951 268 Q CB -0.281 28.466 28.738 0.015 0.000 1.057 268 Q HN 0.606 nan 8.270 nan 0.000 0.444 269 N N -0.580 118.131 118.700 0.017 0.000 1.885 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.229 269 N C -0.859 174.663 175.510 0.020 0.000 1.411 269 N CA 0.150 53.210 53.050 0.017 0.000 0.790 269 N CB 0.678 39.177 38.487 0.020 0.000 1.064 269 N HN 0.108 nan 8.380 nan 0.000 0.492 270 D N 2.539 122.955 120.400 0.026 0.000 3.018 270 D HA 0.195 4.835 4.640 -0.000 0.000 0.331 270 D C -2.581 173.711 176.300 -0.014 0.000 1.334 270 D CA -1.664 52.358 54.000 0.037 0.000 0.900 270 D CB 0.836 41.695 40.800 0.098 0.000 1.059 270 D HN 0.026 nan 8.370 nan 0.000 0.498 271 P HA 0.323 nan 4.420 nan 0.000 0.293 271 P C -0.741 176.502 177.300 -0.095 0.000 1.313 271 P CA -0.228 62.816 63.100 -0.093 0.000 0.787 271 P CB 1.137 32.806 31.700 -0.051 0.000 0.910 272 E N 2.218 122.312 120.200 -0.177 0.000 2.647 272 E HA 0.257 4.606 4.350 -0.000 0.000 0.387 272 E C -1.814 174.653 176.600 -0.221 0.000 0.996 272 E CA -0.274 56.044 56.400 -0.136 0.000 0.735 272 E CB 0.939 30.608 29.700 -0.053 0.000 1.559 272 E HN 0.090 nan 8.360 nan 0.000 0.385 273 V N 4.235 124.006 119.914 -0.238 0.000 2.538 273 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 273 V C 0.310 176.080 176.094 -0.540 0.000 0.977 273 V CA -0.666 61.406 62.300 -0.381 0.000 0.852 273 V CB 1.134 32.707 31.823 -0.416 0.000 1.058 273 V HN 0.507 nan 8.190 nan 0.000 0.462 274 R N 2.391 122.659 120.500 -0.387 0.000 2.995 274 R HA 0.461 4.801 4.340 -0.000 0.000 0.287 274 R C -1.212 174.711 176.300 -0.629 0.000 1.168 274 R CA 0.323 56.251 56.100 -0.286 0.000 1.183 274 R CB 0.494 30.734 30.300 -0.101 0.000 1.157 274 R HN 0.378 nan 8.270 nan 0.000 0.577 275 F N -0.873 119.111 119.950 0.057 0.000 2.630 275 F HA 0.275 4.802 4.527 -0.000 0.000 0.325 275 F C -0.880 174.990 175.800 0.116 0.000 1.184 275 F CA -0.462 57.564 58.000 0.044 0.000 1.011 275 F CB 2.521 41.646 39.000 0.209 0.000 1.268 275 F HN 0.292 nan 8.300 nan 0.000 0.480 276 S N 2.518 118.342 115.700 0.207 0.000 2.524 276 S HA 0.247 4.716 4.470 -0.000 0.000 0.227 276 S C -1.616 173.108 174.600 0.207 0.000 1.304 276 S CA -0.615 57.730 58.200 0.242 0.000 1.185 276 S CB 0.147 63.557 63.200 0.351 0.000 1.104 276 S HN 0.451 nan 8.310 nan 0.000 0.475 277 W N 2.552 123.901 121.300 0.081 0.000 2.345 277 W HA 0.494 5.154 4.660 -0.000 0.000 0.308 277 W C -0.580 175.895 176.519 -0.074 0.000 1.273 277 W CA -0.810 56.611 57.345 0.126 0.000 1.243 277 W CB -0.178 29.349 29.460 0.112 0.000 1.260 277 W HN 0.426 nan 8.180 nan 0.000 0.509 278 F N 4.496 124.600 119.950 0.257 0.000 2.359 278 F HA 0.375 4.902 4.527 -0.000 0.000 0.369 278 F C 0.298 176.167 175.800 0.115 0.000 1.084 278 F CA -1.172 56.917 58.000 0.148 0.000 1.096 278 F CB 0.258 39.311 39.000 0.088 0.000 1.335 278 F HN 0.078 nan 8.300 nan 0.000 0.457 279 I N 4.080 124.768 120.570 0.196 0.000 2.357 279 I HA 0.088 4.258 4.170 -0.000 0.000 0.300 279 I C -0.487 175.619 176.117 -0.019 0.000 1.159 279 I CA 0.135 61.446 61.300 0.018 0.000 1.339 279 I CB -0.348 37.634 38.000 -0.030 0.000 1.458 279 I HN 0.588 nan 8.210 nan 0.000 0.577 280 D N 4.405 124.797 120.400 -0.013 0.000 2.823 280 D HA -0.161 4.479 4.640 -0.000 0.000 0.248 280 D C -0.165 176.171 176.300 0.061 0.000 1.076 280 D CA 0.631 54.626 54.000 -0.008 0.000 0.760 280 D CB -0.836 39.934 40.800 -0.051 0.000 1.065 280 D HN 0.706 nan 8.370 nan 0.000 0.432 281 D N -2.087 118.385 120.400 0.120 0.000 2.911 281 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 281 D C -0.367 176.111 176.300 0.297 0.000 1.164 281 D CA 1.246 55.342 54.000 0.160 0.000 0.782 281 D CB -1.032 39.801 40.800 0.056 0.000 1.094 281 D HN 0.372 nan 8.370 nan 0.000 0.425 282 V N 0.354 120.454 119.914 0.310 0.000 2.447 282 V HA 0.227 4.347 4.120 -0.000 0.000 0.292 282 V C 0.395 176.493 176.094 0.007 0.000 1.021 282 V CA -0.964 61.450 62.300 0.191 0.000 0.850 282 V CB 2.131 33.994 31.823 0.066 0.000 1.005 282 V HN 0.039 nan 8.190 nan 0.000 0.426 283 E N 3.464 123.454 120.200 -0.350 0.000 2.376 283 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 283 E C -0.514 175.781 176.600 -0.509 0.000 1.009 283 E CA -0.338 55.576 56.400 -0.811 0.000 0.902 283 E CB 1.339 30.302 29.700 -1.228 0.000 0.972 283 E HN 0.727 nan 8.360 nan 0.000 0.439 284 V N 3.366 123.054 119.914 -0.376 0.000 2.444 284 V HA 0.304 4.424 4.120 -0.000 0.000 0.294 284 V C 0.081 175.983 176.094 -0.320 0.000 1.022 284 V CA -0.806 61.254 62.300 -0.399 0.000 0.850 284 V CB 1.454 33.186 31.823 -0.152 0.000 0.992 284 V HN 0.747 nan 8.190 nan 0.000 0.426 285 H N 2.860 121.910 119.070 -0.033 0.000 2.592 285 H HA 0.075 4.631 4.556 -0.000 0.000 0.291 285 H C 1.892 177.185 175.328 -0.058 0.000 1.052 285 H CA 0.687 56.723 56.048 -0.020 0.000 1.175 285 H CB -0.487 29.270 29.762 -0.008 0.000 1.378 285 H HN 0.920 nan 8.280 nan 0.000 0.576 286 T N -1.920 112.588 114.554 -0.076 0.000 3.007 286 T HA 0.105 4.455 4.350 -0.000 0.000 0.270 286 T C 1.326 175.928 174.700 -0.164 0.000 1.107 286 T CA 0.391 62.429 62.100 -0.102 0.000 1.118 286 T CB -0.103 68.693 68.868 -0.120 0.000 0.889 286 T HN 0.364 nan 8.240 nan 0.000 0.506 287 A N 0.692 123.361 122.820 -0.253 0.000 2.292 287 A HA 0.546 4.865 4.320 -0.000 0.000 0.265 287 A C 0.225 177.699 177.584 -0.184 0.000 1.133 287 A CA -0.573 51.241 52.037 -0.372 0.000 0.807 287 A CB 0.244 18.811 19.000 -0.721 0.000 1.102 287 A HN 0.565 nan 8.150 nan 0.000 0.502 288 Q N -0.189 119.495 119.800 -0.193 0.000 2.406 288 Q HA 0.292 4.632 4.340 -0.000 0.000 0.244 288 Q C -1.547 174.416 176.000 -0.063 0.000 0.884 288 Q CA -0.280 55.487 55.803 -0.059 0.000 0.813 288 Q CB 1.254 29.995 28.738 0.005 0.000 1.368 288 Q HN 0.668 nan 8.270 nan 0.000 0.439 289 T N 3.855 118.394 114.554 -0.026 0.000 2.739 289 T HA 0.207 4.557 4.350 -0.000 0.000 0.298 289 T C -0.316 174.441 174.700 0.096 0.000 0.929 289 T CA -0.164 61.897 62.100 -0.066 0.000 1.014 289 T CB -0.195 68.685 68.868 0.021 0.000 0.914 289 T HN 0.448 nan 8.240 nan 0.000 0.509 290 H N 2.544 121.580 119.070 -0.057 0.000 3.253 290 H HA 0.292 4.848 4.556 -0.000 0.000 0.250 290 H C 1.245 176.573 175.328 -0.001 0.000 1.051 290 H CA -0.758 55.271 56.048 -0.033 0.000 1.458 290 H CB -0.003 29.731 29.762 -0.046 0.000 1.549 290 H HN 0.881 nan 8.280 nan 0.000 0.506 291 A N 6.104 128.998 122.820 0.124 0.000 2.456 291 A HA -0.132 4.188 4.320 -0.000 0.000 0.276 291 A C -1.474 176.159 177.584 0.081 0.000 0.981 291 A CA -0.741 51.348 52.037 0.086 0.000 1.123 291 A CB -0.225 18.806 19.000 0.051 0.000 0.773 291 A HN 0.610 nan 8.150 nan 0.000 0.373 292 P HA -0.061 nan 4.420 nan 0.000 0.197 292 P C 0.033 177.355 177.300 0.035 0.000 1.121 292 P CA 0.761 63.894 63.100 0.055 0.000 1.318 292 P CB -0.452 31.270 31.700 0.035 0.000 1.634 293 E N 2.173 122.397 120.200 0.041 0.000 2.421 293 E HA 0.238 4.588 4.350 -0.000 0.000 0.253 293 E C 0.326 176.937 176.600 0.018 0.000 1.277 293 E CA -0.225 56.192 56.400 0.029 0.000 0.968 293 E CB 0.677 30.398 29.700 0.035 0.000 1.040 293 E HN 0.335 nan 8.360 nan 0.000 0.512 294 K N 0.450 120.859 120.400 0.014 0.000 2.512 294 K HA 0.332 4.652 4.320 -0.000 0.000 0.263 294 K C -0.763 175.845 176.600 0.012 0.000 0.966 294 K CA -0.907 55.386 56.287 0.011 0.000 0.851 294 K CB 1.951 34.456 32.500 0.008 0.000 1.395 294 K HN 0.227 nan 8.250 nan 0.000 0.440 295 Q N 0.264 120.072 119.800 0.013 0.000 2.378 295 Q HA 0.249 4.589 4.340 -0.000 0.000 0.276 295 Q C 0.960 176.969 176.000 0.016 0.000 1.083 295 Q CA -0.127 55.686 55.803 0.015 0.000 0.856 295 Q CB 2.067 30.816 28.738 0.019 0.000 1.383 295 Q HN 0.840 nan 8.270 nan 0.000 0.458 296 S N 1.044 116.753 115.700 0.016 0.000 2.359 296 S HA -0.187 4.282 4.470 -0.000 0.000 0.222 296 S C 1.005 175.616 174.600 0.019 0.000 1.038 296 S CA 1.824 60.034 58.200 0.016 0.000 1.051 296 S CB -0.531 62.678 63.200 0.015 0.000 0.944 296 S HN 0.780 nan 8.310 nan 0.000 0.433 297 N N 1.775 120.488 118.700 0.022 0.000 2.654 297 N HA -0.058 4.681 4.740 -0.000 0.000 0.204 297 N C 0.166 175.692 175.510 0.027 0.000 1.446 297 N CA 0.996 54.062 53.050 0.025 0.000 0.895 297 N CB -0.755 37.749 38.487 0.030 0.000 1.132 297 N HN 0.561 nan 8.380 nan 0.000 0.462 298 S N -1.411 114.304 115.700 0.024 0.000 3.697 298 S HA -0.172 4.298 4.470 -0.000 0.000 0.388 298 S C 0.027 174.643 174.600 0.027 0.000 0.941 298 S CA 0.861 59.075 58.200 0.024 0.000 1.247 298 S CB -1.848 61.367 63.200 0.026 0.000 0.904 298 S HN 0.876 nan 8.310 nan 0.000 0.518 299 T N -0.210 114.358 114.554 0.022 0.000 2.618 299 T HA 0.758 5.107 4.350 -0.000 0.000 0.286 299 T C -0.518 174.185 174.700 0.006 0.000 1.027 299 T CA -1.093 61.018 62.100 0.019 0.000 1.063 299 T CB 1.130 70.016 68.868 0.030 0.000 1.440 299 T HN 0.358 nan 8.240 nan 0.000 0.505 300 L N 1.418 122.639 121.223 -0.003 0.000 2.345 300 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 300 L C 0.394 177.269 176.870 0.008 0.000 0.999 300 L CA -0.987 53.849 54.840 -0.006 0.000 0.849 300 L CB 1.578 43.616 42.059 -0.035 0.000 1.220 300 L HN 0.553 nan 8.230 nan 0.000 0.422 301 R N 2.382 122.890 120.500 0.014 0.000 4.559 301 R HA 0.128 4.468 4.340 -0.000 0.000 0.177 301 R C -0.356 175.951 176.300 0.012 0.000 1.875 301 R CA -0.029 56.079 56.100 0.012 0.000 1.509 301 R CB -0.513 29.794 30.300 0.012 0.000 1.395 301 R HN 0.555 nan 8.270 nan 0.000 0.830 302 S N 0.166 115.878 115.700 0.020 0.000 2.552 302 S HA 0.066 4.535 4.470 -0.000 0.000 0.289 302 S C 0.116 174.698 174.600 -0.031 0.000 1.304 302 S CA -0.155 58.066 58.200 0.035 0.000 1.063 302 S CB 1.306 64.566 63.200 0.099 0.000 0.848 302 S HN 0.227 nan 8.310 nan 0.000 0.499 303 V N 2.804 122.664 119.914 -0.090 0.000 2.629 303 V HA 0.289 4.409 4.120 -0.000 0.000 0.263 303 V C -0.225 175.572 176.094 -0.494 0.000 0.959 303 V CA -0.577 61.560 62.300 -0.272 0.000 0.869 303 V CB 1.251 32.930 31.823 -0.240 0.000 1.060 303 V HN 0.807 nan 8.190 nan 0.000 0.474 304 S N 3.794 119.238 115.700 -0.427 0.000 2.448 304 S HA 0.538 5.007 4.470 -0.000 0.000 0.320 304 S C -0.425 173.951 174.600 -0.373 0.000 1.071 304 S CA -0.444 57.453 58.200 -0.504 0.000 1.113 304 S CB 0.657 63.280 63.200 -0.962 0.000 0.972 304 S HN 0.727 nan 8.310 nan 0.000 0.465 305 E N 3.587 123.505 120.200 -0.469 0.000 2.129 305 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 305 E C -1.032 175.231 176.600 -0.562 0.000 0.900 305 E CA -0.668 55.466 56.400 -0.443 0.000 0.755 305 E CB 1.820 31.318 29.700 -0.337 0.000 1.117 305 E HN 0.542 nan 8.360 nan 0.000 0.410 306 L N 5.452 126.194 121.223 -0.802 0.000 2.282 306 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 306 L C -2.542 174.039 176.870 -0.483 0.000 1.033 306 L CA -1.812 52.516 54.840 -0.853 0.000 0.807 306 L CB 0.957 42.155 42.059 -1.436 0.000 1.209 306 L HN 0.271 nan 8.230 nan 0.000 0.423 307 P HA 0.367 nan 4.420 nan 0.000 0.282 307 P C -1.037 176.168 177.300 -0.158 0.000 1.249 307 P CA -0.226 62.743 63.100 -0.219 0.000 0.806 307 P CB 1.571 33.176 31.700 -0.159 0.000 0.984 308 I N -0.861 119.633 120.570 -0.128 0.000 3.467 308 I HA 0.670 4.840 4.170 -0.000 0.000 0.314 308 I C -1.259 174.866 176.117 0.013 0.000 1.177 308 I CA -1.560 59.730 61.300 -0.017 0.000 0.943 308 I CB 2.098 40.053 38.000 -0.074 0.000 1.338 308 I HN -0.026 nan 8.210 nan 0.000 0.482 309 V N 1.193 121.170 119.914 0.105 0.000 2.495 309 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 309 V C 1.118 177.292 176.094 0.132 0.000 1.031 309 V CA -0.362 61.991 62.300 0.088 0.000 0.871 309 V CB 1.153 33.027 31.823 0.086 0.000 0.988 309 V HN 0.992 nan 8.190 nan 0.000 0.432 310 E N 3.478 123.729 120.200 0.086 0.000 2.339 310 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 310 E C 1.726 178.416 176.600 0.149 0.000 1.015 310 E CA 1.304 57.774 56.400 0.116 0.000 0.841 310 E CB 0.237 29.971 29.700 0.057 0.000 0.754 310 E HN 0.643 nan 8.360 nan 0.000 0.508 311 R N 0.917 121.488 120.500 0.119 0.000 2.056 311 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 311 R C 1.898 178.278 176.300 0.133 0.000 1.149 311 R CA 1.303 57.461 56.100 0.097 0.000 0.937 311 R CB -1.142 29.198 30.300 0.068 0.000 0.835 311 R HN 0.285 nan 8.270 nan 0.000 0.430 312 D N 0.614 121.121 120.400 0.178 0.000 2.137 312 D HA -0.263 4.377 4.640 -0.000 0.000 0.189 312 D C 1.674 178.154 176.300 0.301 0.000 0.998 312 D CA 1.103 55.235 54.000 0.221 0.000 0.839 312 D CB -0.571 40.432 40.800 0.339 0.000 0.962 312 D HN 0.355 nan 8.370 nan 0.000 0.446 313 W N 1.479 122.939 121.300 0.267 0.000 2.304 313 W HA -0.188 4.472 4.660 -0.000 0.000 0.315 313 W C 1.214 177.810 176.519 0.129 0.000 1.233 313 W CA 0.851 58.345 57.345 0.248 0.000 1.261 313 W CB -0.187 29.346 29.460 0.120 0.000 1.150 313 W HN -0.023 nan 8.180 nan 0.000 0.494 314 L N 2.072 123.326 121.223 0.053 0.000 2.779 314 L HA 0.047 4.387 4.340 -0.000 0.000 0.239 314 L C 0.147 176.966 176.870 -0.085 0.000 1.245 314 L CA 0.243 55.035 54.840 -0.081 0.000 1.064 314 L CB -0.954 41.124 42.059 0.032 0.000 1.350 314 L HN -0.013 nan 8.230 nan 0.000 0.455 315 N N 0.333 118.968 118.700 -0.108 0.000 2.387 315 N HA 0.105 4.845 4.740 -0.000 0.000 0.259 315 N C 0.988 176.429 175.510 -0.114 0.000 1.369 315 N CA 0.499 53.500 53.050 -0.081 0.000 0.867 315 N CB 1.499 39.963 38.487 -0.038 0.000 1.341 315 N HN 0.292 nan 8.380 nan 0.000 0.495 316 G N 1.732 110.420 108.800 -0.186 0.000 2.283 316 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 316 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 316 G C 0.134 174.943 174.900 -0.152 0.000 1.029 316 G CA 0.679 45.671 45.100 -0.180 0.000 0.840 316 G HN 0.381 nan 8.290 nan 0.000 0.505 317 K N 0.620 120.921 120.400 -0.165 0.000 2.183 317 K HA 0.527 4.847 4.320 -0.000 0.000 0.274 317 K C 0.571 177.020 176.600 -0.252 0.000 1.009 317 K CA -0.345 55.829 56.287 -0.189 0.000 0.888 317 K CB 0.623 33.012 32.500 -0.186 0.000 1.078 317 K HN 0.109 nan 8.250 nan 0.000 0.459 318 T N 2.917 117.322 114.554 -0.248 0.000 2.881 318 T HA 0.417 4.767 4.350 -0.000 0.000 0.278 318 T C -0.645 173.826 174.700 -0.382 0.000 0.982 318 T CA -0.309 61.713 62.100 -0.129 0.000 0.989 318 T CB 0.363 69.230 68.868 -0.001 0.000 1.058 318 T HN 0.347 nan 8.240 nan 0.000 0.529 319 F N 0.943 121.034 119.950 0.235 0.000 2.716 319 F HA 0.401 4.928 4.527 -0.000 0.000 0.354 319 F C 0.212 176.182 175.800 0.284 0.000 1.168 319 F CA -1.048 57.129 58.000 0.296 0.000 1.045 319 F CB 1.269 40.488 39.000 0.365 0.000 1.311 319 F HN 0.292 nan 8.300 nan 0.000 0.477 320 K N 2.067 122.683 120.400 0.360 0.000 2.312 320 K HA 0.303 4.623 4.320 -0.000 0.000 0.287 320 K C -0.066 176.646 176.600 0.188 0.000 1.062 320 K CA -0.266 56.168 56.287 0.245 0.000 0.934 320 K CB 0.828 33.434 32.500 0.178 0.000 1.027 320 K HN 0.802 nan 8.250 nan 0.000 0.478 321 c N 6.898 125.487 118.600 -0.019 0.000 2.687 321 c HA 0.201 4.771 4.570 -0.000 0.000 0.490 321 c C 0.305 174.251 174.090 -0.240 0.000 1.265 321 c CA -0.702 55.371 56.329 -0.426 0.000 1.569 321 c CB -1.683 40.538 42.510 -0.482 0.000 2.080 321 c HN 0.811 nan 8.230 nan 0.000 0.618 322 K N 2.263 122.627 120.400 -0.060 0.000 2.307 322 K HA 0.180 4.500 4.320 -0.000 0.000 0.285 322 K C -0.105 176.467 176.600 -0.048 0.000 1.073 322 K CA 0.054 56.334 56.287 -0.012 0.000 0.996 322 K CB 0.333 32.874 32.500 0.068 0.000 0.994 322 K HN 0.527 nan 8.250 nan 0.000 0.452 323 V N 4.635 124.461 119.914 -0.147 0.000 2.439 323 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 323 V C -1.108 174.895 176.094 -0.152 0.000 1.039 323 V CA -0.670 61.474 62.300 -0.261 0.000 0.913 323 V CB 1.128 32.675 31.823 -0.460 0.000 0.983 323 V HN 0.802 nan 8.190 nan 0.000 0.460 324 N N 4.565 123.190 118.700 -0.126 0.000 2.558 324 N HA 0.475 5.215 4.740 -0.000 0.000 0.242 324 N C -1.052 174.420 175.510 -0.064 0.000 0.979 324 N CA -0.070 52.944 53.050 -0.059 0.000 0.931 324 N CB 1.606 40.091 38.487 -0.004 0.000 1.122 324 N HN 0.660 nan 8.380 nan 0.000 0.508 325 S N 0.590 116.265 115.700 -0.042 0.000 2.647 325 S HA 0.617 5.087 4.470 -0.000 0.000 0.300 325 S C 0.600 175.216 174.600 0.027 0.000 1.129 325 S CA -0.721 57.473 58.200 -0.010 0.000 1.029 325 S CB 0.704 63.905 63.200 0.002 0.000 1.007 325 S HN 0.588 nan 8.310 nan 0.000 0.484 326 G N 2.338 111.152 108.800 0.024 0.000 3.393 326 G HA2 0.495 4.455 3.960 -0.000 0.000 0.255 326 G HA3 0.495 4.455 3.960 -0.000 0.000 0.255 326 G C 0.380 175.302 174.900 0.036 0.000 1.097 326 G CA 0.182 45.296 45.100 0.023 0.000 0.780 326 G HN 1.001 nan 8.290 nan 0.000 0.540 327 A N 0.068 122.927 122.820 0.066 0.000 2.795 327 A HA 0.668 4.988 4.320 -0.000 0.000 0.282 327 A C -1.040 176.651 177.584 0.180 0.000 0.964 327 A CA -0.477 51.609 52.037 0.081 0.000 1.045 327 A CB 0.154 19.187 19.000 0.055 0.000 1.174 327 A HN 0.292 nan 8.150 nan 0.000 0.493 328 F N -0.289 119.641 119.950 -0.034 0.000 2.689 328 F HA 0.518 5.045 4.527 -0.000 0.000 0.332 328 F C -2.494 173.284 175.800 -0.036 0.000 1.209 328 F CA -2.028 55.950 58.000 -0.036 0.000 1.028 328 F CB 1.456 40.426 39.000 -0.049 0.000 1.291 328 F HN 0.043 nan 8.300 nan 0.000 0.500 329 P HA -0.179 nan 4.420 nan 0.000 0.217 329 P C -0.591 176.440 177.300 -0.448 0.000 0.848 329 P CA 2.310 65.153 63.100 -0.428 0.000 1.049 329 P CB 0.051 31.487 31.700 -0.440 0.000 0.690 330 A N -0.601 121.853 122.820 -0.611 0.000 2.621 330 A HA 0.411 4.731 4.320 -0.000 0.000 0.329 330 A C -1.939 175.454 177.584 -0.318 0.000 1.458 330 A CA -1.277 50.540 52.037 -0.367 0.000 1.052 330 A CB -0.848 17.997 19.000 -0.259 0.000 1.142 330 A HN 0.121 nan 8.150 nan 0.000 0.523 331 P HA 0.261 nan 4.420 nan 0.000 0.314 331 P C 0.149 177.501 177.300 0.087 0.000 1.376 331 P CA 0.153 63.344 63.100 0.152 0.000 0.821 331 P CB 0.237 31.977 31.700 0.068 0.000 1.691 332 I N -5.580 115.003 120.570 0.023 0.000 3.229 332 I HA 0.739 4.909 4.170 -0.000 0.000 0.313 332 I C -1.387 174.694 176.117 -0.060 0.000 1.317 332 I CA -1.034 60.246 61.300 -0.034 0.000 0.940 332 I CB 2.573 40.552 38.000 -0.034 0.000 1.315 332 I HN 0.294 nan 8.210 nan 0.000 0.484 333 E N 1.797 121.960 120.200 -0.061 0.000 4.021 333 E HA 0.286 4.636 4.350 -0.000 0.000 0.369 333 E C -2.139 174.451 176.600 -0.017 0.000 1.087 333 E CA -0.665 55.706 56.400 -0.049 0.000 0.852 333 E CB 1.042 30.711 29.700 -0.050 0.000 1.204 333 E HN 0.618 nan 8.360 nan 0.000 0.536 334 K N 2.136 122.543 120.400 0.012 0.000 2.565 334 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 334 K C -1.095 175.567 176.600 0.104 0.000 0.956 334 K CA -0.765 55.561 56.287 0.065 0.000 0.809 334 K CB 2.068 34.627 32.500 0.098 0.000 1.267 334 K HN 0.446 nan 8.250 nan 0.000 0.438 335 S N 1.809 117.581 115.700 0.119 0.000 2.730 335 S HA 0.690 5.159 4.470 -0.000 0.000 0.284 335 S C -0.201 174.527 174.600 0.213 0.000 1.153 335 S CA -0.766 57.537 58.200 0.171 0.000 0.995 335 S CB 1.068 64.346 63.200 0.130 0.000 1.058 335 S HN 0.613 nan 8.310 nan 0.000 0.552 336 I N 1.100 121.845 120.570 0.292 0.000 2.739 336 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 336 I C -1.159 175.226 176.117 0.448 0.000 1.582 336 I CA 0.015 61.517 61.300 0.336 0.000 1.035 336 I CB 1.540 39.763 38.000 0.371 0.000 1.432 336 I HN 0.850 nan 8.210 nan 0.000 0.444 337 S N 5.861 121.706 115.700 0.240 0.000 2.740 337 S HA 0.545 5.015 4.470 -0.000 0.000 0.300 337 S C -0.854 173.415 174.600 -0.552 0.000 1.147 337 S CA -0.873 57.288 58.200 -0.064 0.000 0.871 337 S CB 2.003 65.142 63.200 -0.102 0.000 1.173 337 S HN 0.735 nan 8.310 nan 0.000 0.510 338 K N 1.588 121.283 120.400 -1.175 0.000 2.350 338 K HA 0.239 4.559 4.320 -0.000 0.000 0.279 338 K C -2.208 174.161 176.600 -0.385 0.000 1.027 338 K CA -1.592 54.040 56.287 -1.092 0.000 0.969 338 K CB 0.092 31.887 32.500 -1.176 0.000 0.954 338 K HN 0.419 nan 8.250 nan 0.000 0.474 339 P HA -0.069 nan 4.420 nan 0.000 0.262 339 P C -0.775 176.502 177.300 -0.038 0.000 1.455 339 P CA 0.253 63.318 63.100 -0.058 0.000 1.217 339 P CB -0.156 31.524 31.700 -0.034 0.000 1.625 340 E N 2.866 123.048 120.200 -0.029 0.000 3.072 340 E HA 0.132 4.482 4.350 -0.000 0.000 0.241 340 E C 0.009 176.689 176.600 0.133 0.000 0.962 340 E CA 0.234 56.638 56.400 0.008 0.000 0.955 340 E CB -0.468 29.231 29.700 -0.001 0.000 0.899 340 E HN 0.608 nan 8.360 nan 0.000 0.547 341 G N 2.957 111.848 108.800 0.151 0.000 2.442 341 G HA2 0.125 4.085 3.960 -0.000 0.000 0.296 341 G HA3 0.125 4.085 3.960 -0.000 0.000 0.296 341 G C -0.854 174.197 174.900 0.251 0.000 1.564 341 G CA -0.770 44.527 45.100 0.329 0.000 0.828 341 G HN 0.305 nan 8.290 nan 0.000 0.571 342 T N 3.494 118.184 114.554 0.226 0.000 2.784 342 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 342 T C -1.812 173.023 174.700 0.225 0.000 0.942 342 T CA 0.098 62.294 62.100 0.161 0.000 1.161 342 T CB 0.649 69.586 68.868 0.115 0.000 0.885 342 T HN 0.282 nan 8.240 nan 0.000 0.534 343 P HA 0.104 nan 4.420 nan 0.000 0.267 343 P C -0.104 177.320 177.300 0.207 0.000 1.201 343 P CA -0.131 63.045 63.100 0.126 0.000 0.775 343 P CB 0.463 32.170 31.700 0.012 0.000 0.854 344 R N 1.756 122.438 120.500 0.303 0.000 2.512 344 R HA 0.425 4.765 4.340 -0.000 0.000 0.291 344 R C -0.572 175.949 176.300 0.367 0.000 1.097 344 R CA -0.492 55.785 56.100 0.296 0.000 0.940 344 R CB 1.456 31.947 30.300 0.318 0.000 1.198 344 R HN 0.686 nan 8.270 nan 0.000 0.429 345 G N 4.866 113.827 108.800 0.268 0.000 2.467 345 G HA2 0.362 4.322 3.960 -0.000 0.000 0.257 345 G HA3 0.362 4.322 3.960 -0.000 0.000 0.257 345 G C -2.281 172.754 174.900 0.224 0.000 1.227 345 G CA -0.703 44.561 45.100 0.273 0.000 0.835 345 G HN 0.383 nan 8.290 nan 0.000 0.556 346 P HA 0.208 nan 4.420 nan 0.000 0.279 346 P C -1.006 176.338 177.300 0.073 0.000 1.252 346 P CA -0.369 62.827 63.100 0.160 0.000 0.811 346 P CB 1.443 33.162 31.700 0.032 0.000 1.035 347 Q N 0.370 120.232 119.800 0.104 0.000 2.347 347 Q HA 0.471 4.811 4.340 -0.000 0.000 0.262 347 Q C -0.695 175.291 176.000 -0.022 0.000 0.980 347 Q CA -0.829 54.972 55.803 -0.003 0.000 0.867 347 Q CB 1.676 30.506 28.738 0.155 0.000 1.242 347 Q HN 0.178 nan 8.270 nan 0.000 0.453 348 V N 3.739 123.499 119.914 -0.257 0.000 2.472 348 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 348 V C -0.838 175.066 176.094 -0.317 0.000 1.037 348 V CA -0.581 61.621 62.300 -0.162 0.000 0.908 348 V CB 0.495 32.206 31.823 -0.187 0.000 0.985 348 V HN 0.646 nan 8.190 nan 0.000 0.454 349 Y N 1.119 121.386 120.300 -0.055 0.000 2.553 349 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 349 Y C 0.324 176.229 175.900 0.009 0.000 1.019 349 Y CA -1.142 56.950 58.100 -0.015 0.000 1.032 349 Y CB 2.449 40.909 38.460 -0.001 0.000 1.284 349 Y HN 0.625 nan 8.280 nan 0.000 0.466 350 T N -0.264 114.420 114.554 0.216 0.000 2.856 350 T HA 0.787 5.137 4.350 -0.000 0.000 0.283 350 T C -0.721 174.095 174.700 0.194 0.000 1.008 350 T CA -0.862 61.362 62.100 0.207 0.000 0.997 350 T CB 1.402 70.400 68.868 0.218 0.000 0.992 350 T HN 0.569 nan 8.240 nan 0.000 0.454 351 M N 2.077 121.783 119.600 0.177 0.000 2.395 351 M HA 0.650 5.129 4.480 -0.000 0.000 0.307 351 M C -0.092 176.212 176.300 0.008 0.000 1.091 351 M CA -1.000 54.357 55.300 0.095 0.000 0.919 351 M CB 2.440 35.088 32.600 0.080 0.000 1.662 351 M HN 0.915 nan 8.290 nan 0.000 0.440 352 A N 2.972 125.762 122.820 -0.050 0.000 2.340 352 A HA 0.681 5.001 4.320 -0.000 0.000 0.268 352 A C -2.477 174.869 177.584 -0.397 0.000 1.100 352 A CA -1.383 50.493 52.037 -0.269 0.000 0.803 352 A CB -0.488 18.447 19.000 -0.109 0.000 1.043 352 A HN 0.482 nan 8.150 nan 0.000 0.488 353 P HA 0.059 nan 4.420 nan 0.000 0.261 353 P C -2.267 174.817 177.300 -0.359 0.000 1.173 353 P CA -0.226 62.554 63.100 -0.533 0.000 0.760 353 P CB -0.175 31.075 31.700 -0.750 0.000 0.783 354 P HA -0.067 nan 4.420 nan 0.000 0.265 354 P C 0.757 177.975 177.300 -0.138 0.000 1.187 354 P CA 0.295 63.304 63.100 -0.152 0.000 0.766 354 P CB 0.868 32.498 31.700 -0.116 0.000 0.820 355 K N 1.977 122.320 120.400 -0.095 0.000 2.107 355 K HA -0.220 4.100 4.320 -0.000 0.000 0.211 355 K C 1.692 178.256 176.600 -0.059 0.000 1.049 355 K CA 2.039 58.287 56.287 -0.065 0.000 0.927 355 K CB -0.050 32.428 32.500 -0.037 0.000 0.714 355 K HN 0.587 nan 8.250 nan 0.000 0.452 356 E N -0.036 120.127 120.200 -0.061 0.000 2.358 356 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 356 E C 1.686 178.248 176.600 -0.064 0.000 1.010 356 E CA 0.440 56.809 56.400 -0.052 0.000 0.856 356 E CB 0.124 29.796 29.700 -0.046 0.000 0.795 356 E HN 0.378 nan 8.360 nan 0.000 0.504 357 E N 0.568 120.712 120.200 -0.093 0.000 2.371 357 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 357 E C 0.427 176.966 176.600 -0.100 0.000 1.012 357 E CA 0.073 56.410 56.400 -0.104 0.000 0.860 357 E CB 0.294 29.908 29.700 -0.145 0.000 0.811 357 E HN 0.036 nan 8.360 nan 0.000 0.502 358 M N 1.412 120.954 119.600 -0.096 0.000 3.268 358 M HA 0.038 4.518 4.480 -0.000 0.000 0.249 358 M C 0.523 176.809 176.300 -0.023 0.000 1.527 358 M CA 0.740 56.003 55.300 -0.062 0.000 1.645 358 M CB -0.454 32.123 32.600 -0.039 0.000 1.193 358 M HN 0.119 nan 8.290 nan 0.000 0.534 359 T N -1.174 113.365 114.554 -0.025 0.000 3.878 359 T HA 0.052 4.402 4.350 -0.000 0.000 0.313 359 T C 0.386 175.079 174.700 -0.012 0.000 0.917 359 T CA -0.188 61.905 62.100 -0.011 0.000 1.190 359 T CB 0.196 69.054 68.868 -0.017 0.000 1.068 359 T HN 0.419 nan 8.240 nan 0.000 0.494 360 Q N 2.117 121.901 119.800 -0.026 0.000 2.539 360 Q HA 0.187 4.527 4.340 -0.000 0.000 0.268 360 Q C 1.450 177.440 176.000 -0.016 0.000 1.109 360 Q CA 0.647 56.434 55.803 -0.026 0.000 0.968 360 Q CB 0.610 29.323 28.738 -0.042 0.000 1.309 360 Q HN 0.501 nan 8.270 nan 0.000 0.497 361 S N 0.786 116.479 115.700 -0.012 0.000 2.363 361 S HA -0.184 4.285 4.470 -0.000 0.000 0.218 361 S C 0.620 175.218 174.600 -0.003 0.000 1.035 361 S CA 1.319 59.517 58.200 -0.002 0.000 1.043 361 S CB 0.001 63.200 63.200 -0.003 0.000 0.986 361 S HN 0.466 nan 8.310 nan 0.000 0.423 362 Q N 0.188 119.977 119.800 -0.019 0.000 2.193 362 Q HA 0.622 4.962 4.340 -0.000 0.000 0.246 362 Q C -0.620 175.340 176.000 -0.066 0.000 0.959 362 Q CA -0.684 55.102 55.803 -0.029 0.000 0.904 362 Q CB 1.733 30.452 28.738 -0.031 0.000 1.238 362 Q HN 0.357 nan 8.270 nan 0.000 0.469 363 V N -2.730 117.122 119.914 -0.103 0.000 3.160 363 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 363 V C -0.751 175.205 176.094 -0.230 0.000 1.181 363 V CA -0.994 61.199 62.300 -0.177 0.000 1.047 363 V CB 2.130 33.807 31.823 -0.243 0.000 1.068 363 V HN 0.671 nan 8.190 nan 0.000 0.441 364 S N 1.677 117.216 115.700 -0.267 0.000 2.437 364 S HA 0.729 5.199 4.470 -0.000 0.000 0.305 364 S C -0.420 173.960 174.600 -0.367 0.000 1.109 364 S CA -0.330 57.707 58.200 -0.271 0.000 1.099 364 S CB 0.816 63.906 63.200 -0.183 0.000 1.004 364 S HN 0.614 nan 8.310 nan 0.000 0.475 365 I N 3.126 123.445 120.570 -0.420 0.000 2.354 365 I HA 0.244 4.413 4.170 -0.000 0.000 0.286 365 I C -0.037 175.940 176.117 -0.233 0.000 1.007 365 I CA -0.246 60.781 61.300 -0.456 0.000 1.167 365 I CB 1.374 38.951 38.000 -0.705 0.000 1.320 365 I HN 0.432 nan 8.210 nan 0.000 0.458 366 T N 4.979 119.545 114.554 0.019 0.000 2.837 366 T HA 0.219 4.568 4.350 -0.000 0.000 0.285 366 T C -0.618 174.334 174.700 0.419 0.000 0.984 366 T CA -0.308 61.939 62.100 0.245 0.000 1.049 366 T CB 1.270 70.237 68.868 0.165 0.000 0.947 366 T HN 0.612 nan 8.240 nan 0.000 0.472 367 c N 6.793 125.682 118.600 0.482 0.000 2.316 367 c HA 0.631 5.200 4.570 -0.000 0.000 0.324 367 c C 0.125 174.300 174.090 0.142 0.000 1.226 367 c CA -0.960 55.519 56.329 0.249 0.000 1.450 367 c CB -0.806 41.684 42.510 -0.033 0.000 2.123 367 c HN 0.990 nan 8.230 nan 0.000 0.454 368 M N 6.300 125.941 119.600 0.070 0.000 2.120 368 M HA 0.429 4.909 4.480 -0.000 0.000 0.354 368 M C -1.096 175.154 176.300 -0.084 0.000 1.287 368 M CA 0.053 55.210 55.300 -0.240 0.000 1.103 368 M CB 0.868 33.321 32.600 -0.245 0.000 1.623 368 M HN 0.526 nan 8.290 nan 0.000 0.471 369 V N 6.481 126.318 119.914 -0.128 0.000 2.257 369 V HA 0.291 4.411 4.120 -0.000 0.000 0.269 369 V C -0.054 176.160 176.094 0.199 0.000 1.040 369 V CA -0.608 61.702 62.300 0.017 0.000 0.813 369 V CB 0.948 32.726 31.823 -0.075 0.000 1.065 369 V HN 0.788 nan 8.190 nan 0.000 0.457 370 K N 2.905 123.430 120.400 0.208 0.000 2.144 370 K HA 0.557 4.877 4.320 -0.000 0.000 0.270 370 K C 0.891 177.657 176.600 0.278 0.000 1.005 370 K CA 0.326 56.741 56.287 0.215 0.000 0.932 370 K CB 1.064 33.635 32.500 0.118 0.000 1.021 370 K HN 0.867 nan 8.250 nan 0.000 0.462 371 G N 4.301 113.211 108.800 0.184 0.000 2.193 371 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 371 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 371 G C -0.561 174.464 174.900 0.209 0.000 0.628 371 G CA 0.810 45.982 45.100 0.120 0.000 1.056 371 G HN 0.535 nan 8.290 nan 0.000 0.328 372 F N 0.713 120.752 119.950 0.149 0.000 2.613 372 F HA 0.887 5.414 4.527 -0.000 0.000 0.314 372 F C -0.718 175.214 175.800 0.220 0.000 1.075 372 F CA -2.596 55.448 58.000 0.074 0.000 0.945 372 F CB 1.595 40.441 39.000 -0.256 0.000 1.310 372 F HN 0.438 nan 8.300 nan 0.000 0.467 373 Y N 1.222 121.714 120.300 0.320 0.000 2.521 373 Y HA 0.597 5.147 4.550 -0.000 0.000 0.328 373 Y C -3.260 172.907 175.900 0.444 0.000 1.151 373 Y CA -2.399 55.849 58.100 0.246 0.000 1.054 373 Y CB 2.514 41.068 38.460 0.157 0.000 1.338 373 Y HN 0.440 nan 8.280 nan 0.000 0.453 374 P HA 0.250 nan 4.420 nan 0.000 0.274 374 P C -2.238 174.960 177.300 -0.170 0.000 1.256 374 P CA -1.190 61.349 63.100 -0.934 0.000 0.795 374 P CB 0.602 31.870 31.700 -0.720 0.000 1.038 375 P HA -0.149 nan 4.420 nan 0.000 0.229 375 P C -0.444 176.913 177.300 0.095 0.000 1.150 375 P CA 1.221 64.192 63.100 -0.215 0.000 0.765 375 P CB -0.123 31.242 31.700 -0.557 0.000 0.783 376 D N 1.385 121.851 120.400 0.111 0.000 2.398 376 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 376 D C 0.591 177.016 176.300 0.208 0.000 1.287 376 D CA 0.434 54.528 54.000 0.156 0.000 0.992 376 D CB 0.550 41.462 40.800 0.188 0.000 1.071 376 D HN 0.279 nan 8.370 nan 0.000 0.514 377 I N 1.148 121.776 120.570 0.097 0.000 3.322 377 I HA 0.614 4.784 4.170 -0.000 0.000 0.313 377 I C -1.931 174.220 176.117 0.056 0.000 1.129 377 I CA -1.207 60.086 61.300 -0.010 0.000 0.963 377 I CB 2.649 40.337 38.000 -0.520 0.000 1.273 377 I HN 0.149 nan 8.210 nan 0.000 0.473 378 Y N 1.462 121.684 120.300 -0.129 0.000 2.442 378 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 378 Y C -1.616 174.201 175.900 -0.137 0.000 1.100 378 Y CA -0.160 57.891 58.100 -0.083 0.000 1.034 378 Y CB 1.954 40.391 38.460 -0.038 0.000 1.285 378 Y HN 0.596 nan 8.280 nan 0.000 0.440 379 T N 5.493 119.576 114.554 -0.784 0.000 2.896 379 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 379 T C -1.533 172.652 174.700 -0.860 0.000 1.108 379 T CA -0.861 60.846 62.100 -0.655 0.000 1.004 379 T CB 2.354 70.954 68.868 -0.446 0.000 1.159 379 T HN 0.764 nan 8.240 nan 0.000 0.499 380 E N 0.007 119.761 120.200 -0.745 0.000 2.417 380 E HA 0.411 4.760 4.350 -0.000 0.000 0.280 380 E C -1.967 174.208 176.600 -0.709 0.000 1.112 380 E CA -1.048 54.861 56.400 -0.818 0.000 0.863 380 E CB 0.730 30.303 29.700 -0.213 0.000 1.346 380 E HN 0.510 nan 8.360 nan 0.000 0.443 381 W N 0.827 121.796 121.300 -0.552 0.000 2.703 381 W HA 0.724 5.384 4.660 -0.000 0.000 0.359 381 W C -0.314 176.208 176.519 0.005 0.000 1.168 381 W CA -0.531 56.707 57.345 -0.179 0.000 1.177 381 W CB 1.796 31.206 29.460 -0.084 0.000 1.434 381 W HN 0.541 nan 8.180 nan 0.000 0.618 382 K N 0.780 121.395 120.400 0.358 0.000 2.546 382 K HA 0.443 4.763 4.320 -0.000 0.000 0.264 382 K C -1.263 175.467 176.600 0.216 0.000 0.937 382 K CA -0.701 55.724 56.287 0.231 0.000 0.833 382 K CB 1.669 34.251 32.500 0.138 0.000 1.378 382 K HN 0.254 nan 8.250 nan 0.000 0.432 383 M N 4.242 123.906 119.600 0.107 0.000 2.023 383 M HA 0.246 4.725 4.480 -0.000 0.000 0.325 383 M C -0.227 176.037 176.300 -0.061 0.000 0.963 383 M CA 0.250 55.532 55.300 -0.031 0.000 0.928 383 M CB 0.556 33.137 32.600 -0.031 0.000 1.429 383 M HN 0.803 nan 8.290 nan 0.000 0.404 384 N N 2.048 120.692 118.700 -0.093 0.000 2.887 384 N HA -0.231 4.509 4.740 -0.000 0.000 0.219 384 N C 0.844 176.343 175.510 -0.018 0.000 0.855 384 N CA 1.920 54.929 53.050 -0.067 0.000 1.164 384 N CB -0.687 37.751 38.487 -0.082 0.000 0.969 384 N HN 0.922 nan 8.380 nan 0.000 0.610 385 G N -0.042 108.760 108.800 0.003 0.000 4.248 385 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 385 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 385 G C -0.365 174.557 174.900 0.038 0.000 0.790 385 G CA 0.103 45.216 45.100 0.021 0.000 0.844 385 G HN 0.307 nan 8.290 nan 0.000 0.588 386 Q N 2.497 122.319 119.800 0.037 0.000 2.307 386 Q HA 0.336 4.676 4.340 -0.000 0.000 0.261 386 Q C -2.146 173.915 176.000 0.101 0.000 1.051 386 Q CA -1.798 54.039 55.803 0.056 0.000 0.911 386 Q CB 1.363 30.125 28.738 0.041 0.000 1.227 386 Q HN 0.202 nan 8.270 nan 0.000 0.418 387 P HA -0.045 nan 4.420 nan 0.000 0.271 387 P C -0.788 176.627 177.300 0.192 0.000 1.233 387 P CA 0.176 63.377 63.100 0.168 0.000 0.789 387 P CB 0.891 32.685 31.700 0.156 0.000 0.951 388 Q N 0.356 120.324 119.800 0.279 0.000 2.633 388 Q HA 0.335 4.675 4.340 -0.000 0.000 0.292 388 Q C 0.661 176.818 176.000 0.263 0.000 1.089 388 Q CA -0.658 55.307 55.803 0.270 0.000 0.811 388 Q CB 1.732 30.663 28.738 0.322 0.000 1.472 388 Q HN 0.467 nan 8.270 nan 0.000 0.464 389 E N -0.041 120.248 120.200 0.148 0.000 2.399 389 E HA 0.062 4.412 4.350 -0.000 0.000 0.206 389 E C -0.230 176.331 176.600 -0.064 0.000 0.812 389 E CA 0.124 56.531 56.400 0.012 0.000 1.138 389 E CB 0.363 30.066 29.700 0.004 0.000 1.140 389 E HN 0.490 nan 8.360 nan 0.000 0.536 390 N N 1.718 120.434 118.700 0.027 0.000 3.105 390 N HA 0.011 4.751 4.740 -0.000 0.000 0.309 390 N C -0.907 174.630 175.510 0.046 0.000 1.291 390 N CA 0.372 53.426 53.050 0.006 0.000 1.153 390 N CB -0.552 37.945 38.487 0.017 0.000 1.447 390 N HN 0.250 nan 8.380 nan 0.000 0.555 391 Y N -2.182 118.124 120.300 0.011 0.000 2.588 391 Y HA 0.709 5.259 4.550 -0.000 0.000 0.343 391 Y C -1.165 174.773 175.900 0.064 0.000 1.065 391 Y CA -1.416 56.695 58.100 0.019 0.000 1.038 391 Y CB 1.542 40.078 38.460 0.126 0.000 1.297 391 Y HN -0.268 nan 8.280 nan 0.000 0.467 392 K N 2.473 123.075 120.400 0.336 0.000 2.498 392 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 392 K C -1.741 175.045 176.600 0.310 0.000 0.933 392 K CA -0.880 55.536 56.287 0.214 0.000 0.806 392 K CB 2.344 34.890 32.500 0.077 0.000 1.301 392 K HN 0.863 nan 8.250 nan 0.000 0.432 393 N N 1.509 120.358 118.700 0.250 0.000 2.400 393 N HA 0.189 4.929 4.740 -0.000 0.000 0.288 393 N C -0.164 175.429 175.510 0.138 0.000 1.024 393 N CA -0.280 52.891 53.050 0.201 0.000 0.894 393 N CB 1.801 40.383 38.487 0.157 0.000 1.173 393 N HN 0.605 nan 8.380 nan 0.000 0.487 394 T N -0.413 114.228 114.554 0.146 0.000 2.802 394 T HA 0.296 4.646 4.350 -0.000 0.000 0.305 394 T C -2.335 172.417 174.700 0.086 0.000 1.053 394 T CA -0.912 61.252 62.100 0.107 0.000 1.058 394 T CB 0.437 69.381 68.868 0.127 0.000 0.988 394 T HN 0.168 nan 8.240 nan 0.000 0.539 395 P HA 0.323 nan 4.420 nan 0.000 0.274 395 P C -2.555 174.778 177.300 0.056 0.000 1.246 395 P CA -1.514 61.620 63.100 0.057 0.000 0.795 395 P CB -0.475 31.249 31.700 0.039 0.000 1.006 396 P HA 0.113 nan 4.420 nan 0.000 0.271 396 P C -0.720 176.645 177.300 0.107 0.000 1.233 396 P CA 0.590 63.807 63.100 0.195 0.000 0.764 396 P CB 0.058 31.918 31.700 0.267 0.000 0.825 397 T N 4.828 119.266 114.554 -0.194 0.000 2.771 397 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 397 T C 0.237 174.607 174.700 -0.551 0.000 0.982 397 T CA -0.519 61.332 62.100 -0.415 0.000 0.978 397 T CB 0.491 68.882 68.868 -0.796 0.000 0.930 397 T HN 0.334 nan 8.240 nan 0.000 0.447 398 M N 3.655 122.890 119.600 -0.608 0.000 2.248 398 M HA 0.109 4.588 4.480 -0.000 0.000 0.345 398 M C -0.023 176.077 176.300 -0.333 0.000 1.243 398 M CA 0.320 55.051 55.300 -0.947 0.000 1.090 398 M CB 0.353 32.533 32.600 -0.700 0.000 1.683 398 M HN 0.531 nan 8.290 nan 0.000 0.450 399 D N 1.858 122.112 120.400 -0.242 0.000 2.440 399 D HA 0.186 4.826 4.640 -0.000 0.000 0.258 399 D C 0.817 177.072 176.300 -0.076 0.000 1.092 399 D CA 0.278 54.281 54.000 0.004 0.000 1.016 399 D CB 1.659 42.480 40.800 0.034 0.000 1.141 399 D HN 0.792 nan 8.370 nan 0.000 0.552 400 T N -1.938 112.587 114.554 -0.050 0.000 2.929 400 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 400 T C 0.781 175.444 174.700 -0.062 0.000 1.085 400 T CA 1.423 63.490 62.100 -0.055 0.000 1.125 400 T CB -0.241 68.599 68.868 -0.048 0.000 0.874 400 T HN 0.479 nan 8.240 nan 0.000 0.494 401 D N -0.426 119.933 120.400 -0.068 0.000 2.525 401 D HA 0.446 5.086 4.640 -0.000 0.000 0.229 401 D C 1.485 177.739 176.300 -0.077 0.000 1.202 401 D CA 0.089 54.052 54.000 -0.062 0.000 0.828 401 D CB -0.228 40.544 40.800 -0.047 0.000 1.008 401 D HN 0.369 nan 8.370 nan 0.000 0.493 402 G N 0.441 109.177 108.800 -0.106 0.000 2.417 402 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.233 402 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.233 402 G C 0.763 175.606 174.900 -0.094 0.000 1.103 402 G CA 0.443 45.470 45.100 -0.121 0.000 0.647 402 G HN 0.971 nan 8.290 nan 0.000 0.512 403 S N -0.104 115.565 115.700 -0.052 0.000 2.612 403 S HA 0.578 5.047 4.470 -0.000 0.000 0.253 403 S C 0.051 174.618 174.600 -0.055 0.000 1.346 403 S CA 0.444 58.670 58.200 0.045 0.000 0.976 403 S CB 0.799 64.013 63.200 0.023 0.000 0.949 403 S HN 0.779 nan 8.310 nan 0.000 0.584 404 Y N -0.137 119.924 120.300 -0.399 0.000 2.570 404 Y HA 0.729 5.279 4.550 -0.000 0.000 0.345 404 Y C -0.177 175.330 175.900 -0.655 0.000 1.014 404 Y CA -1.293 56.440 58.100 -0.611 0.000 1.063 404 Y CB 1.835 39.726 38.460 -0.948 0.000 1.272 404 Y HN 0.836 nan 8.280 nan 0.000 0.477 405 F N 0.810 120.608 119.950 -0.253 0.000 2.662 405 F HA 0.896 5.423 4.527 -0.000 0.000 0.312 405 F C -2.158 173.779 175.800 0.229 0.000 1.113 405 F CA -1.545 56.494 58.000 0.065 0.000 0.951 405 F CB 1.313 40.305 39.000 -0.014 0.000 1.344 405 F HN 0.334 nan 8.300 nan 0.000 0.462 406 L N -0.369 121.025 121.223 0.285 0.000 2.838 406 L HA 0.761 5.101 4.340 -0.000 0.000 0.266 406 L C -2.303 174.693 176.870 0.210 0.000 1.040 406 L CA -1.286 53.669 54.840 0.192 0.000 0.906 406 L CB 1.399 43.571 42.059 0.187 0.000 1.501 406 L HN 0.759 nan 8.230 nan 0.000 0.407 407 Y N -0.800 119.599 120.300 0.165 0.000 2.570 407 Y HA 0.801 5.351 4.550 -0.000 0.000 0.345 407 Y C -0.056 175.932 175.900 0.147 0.000 1.014 407 Y CA -0.658 57.542 58.100 0.166 0.000 1.063 407 Y CB 2.555 41.117 38.460 0.169 0.000 1.272 407 Y HN 0.763 nan 8.280 nan 0.000 0.477 408 S N 2.237 118.150 115.700 0.355 0.000 2.605 408 S HA 0.436 4.906 4.470 -0.000 0.000 0.308 408 S C -1.263 173.622 174.600 0.475 0.000 1.113 408 S CA -0.808 57.616 58.200 0.373 0.000 1.049 408 S CB 0.398 63.758 63.200 0.267 0.000 1.001 408 S HN 0.603 nan 8.310 nan 0.000 0.480 409 K N 4.465 125.062 120.400 0.329 0.000 2.265 409 K HA 0.541 4.861 4.320 -0.000 0.000 0.267 409 K C -1.277 175.328 176.600 0.007 0.000 0.994 409 K CA -0.805 55.565 56.287 0.138 0.000 0.860 409 K CB 0.971 33.511 32.500 0.066 0.000 1.099 409 K HN 0.537 nan 8.250 nan 0.000 0.448 410 L N 3.866 124.874 121.223 -0.357 0.000 2.307 410 L HA 0.471 4.810 4.340 -0.000 0.000 0.284 410 L C -1.297 175.361 176.870 -0.354 0.000 1.023 410 L CA -0.136 54.358 54.840 -0.577 0.000 0.810 410 L CB 1.385 42.534 42.059 -1.517 0.000 1.231 410 L HN 0.610 nan 8.230 nan 0.000 0.423 411 N N 3.137 121.722 118.700 -0.191 0.000 2.392 411 N HA 0.732 5.471 4.740 -0.000 0.000 0.283 411 N C -1.353 174.103 175.510 -0.091 0.000 1.003 411 N CA -0.289 52.679 53.050 -0.138 0.000 0.892 411 N CB 1.670 40.109 38.487 -0.079 0.000 1.193 411 N HN 0.544 nan 8.380 nan 0.000 0.487 412 V N -0.535 119.327 119.914 -0.087 0.000 3.049 412 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 412 V C -0.539 175.563 176.094 0.014 0.000 1.148 412 V CA -1.208 61.091 62.300 -0.002 0.000 0.990 412 V CB 1.713 33.577 31.823 0.069 0.000 1.039 412 V HN 0.457 nan 8.190 nan 0.000 0.430 413 K N 1.850 122.281 120.400 0.053 0.000 2.472 413 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 413 K C 0.978 177.629 176.600 0.086 0.000 1.028 413 K CA 0.321 56.640 56.287 0.055 0.000 1.045 413 K CB 0.812 33.349 32.500 0.062 0.000 0.902 413 K HN 0.848 nan 8.250 nan 0.000 0.478 414 K N 3.842 124.281 120.400 0.064 0.000 2.090 414 K HA -0.343 3.977 4.320 -0.000 0.000 0.218 414 K C 0.964 177.675 176.600 0.183 0.000 1.055 414 K CA 2.517 58.864 56.287 0.100 0.000 0.941 414 K CB -0.044 32.498 32.500 0.069 0.000 0.722 414 K HN 0.621 nan 8.250 nan 0.000 0.458 415 E N -0.398 119.885 120.200 0.138 0.000 2.048 415 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 415 E C 2.042 178.748 176.600 0.176 0.000 1.021 415 E CA 2.260 58.742 56.400 0.135 0.000 0.825 415 E CB -0.774 28.980 29.700 0.090 0.000 0.756 415 E HN 0.418 nan 8.360 nan 0.000 0.454 416 T N 0.492 115.165 114.554 0.198 0.000 2.848 416 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 416 T C 1.034 175.984 174.700 0.416 0.000 1.081 416 T CA 1.243 63.506 62.100 0.271 0.000 1.125 416 T CB -0.265 68.790 68.868 0.312 0.000 0.848 416 T HN 0.373 nan 8.240 nan 0.000 0.503 417 W N 1.272 122.676 121.300 0.174 0.000 2.558 417 W HA -0.117 4.543 4.660 -0.000 0.000 0.317 417 W C 2.143 178.791 176.519 0.215 0.000 1.139 417 W CA 0.634 58.071 57.345 0.154 0.000 1.408 417 W CB -0.549 28.913 29.460 0.004 0.000 1.184 417 W HN 0.136 nan 8.180 nan 0.000 0.481 418 Q N 0.702 120.588 119.800 0.143 0.000 2.045 418 Q HA -0.295 4.045 4.340 -0.000 0.000 0.215 418 Q C 1.197 177.117 176.000 -0.134 0.000 1.026 418 Q CA 2.115 57.943 55.803 0.041 0.000 0.885 418 Q CB -1.063 27.733 28.738 0.097 0.000 0.984 418 Q HN 0.389 nan 8.270 nan 0.000 0.414 419 Q N 0.953 120.721 119.800 -0.054 0.000 2.613 419 Q HA 0.244 4.583 4.340 -0.000 0.000 0.228 419 Q C 0.064 176.012 176.000 -0.087 0.000 1.318 419 Q CA -0.114 55.646 55.803 -0.071 0.000 0.907 419 Q CB -0.239 28.486 28.738 -0.021 0.000 1.593 419 Q HN 0.349 nan 8.270 nan 0.000 0.559 420 G N 3.259 111.964 108.800 -0.159 0.000 2.548 420 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.243 420 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.243 420 G C -0.309 174.531 174.900 -0.101 0.000 0.801 420 G CA 0.088 45.100 45.100 -0.146 0.000 0.977 420 G HN 0.722 nan 8.290 nan 0.000 0.363 421 N N -0.874 117.762 118.700 -0.106 0.000 2.708 421 N HA 0.373 5.113 4.740 -0.000 0.000 0.257 421 N C -1.101 174.150 175.510 -0.432 0.000 1.373 421 N CA -0.814 52.037 53.050 -0.331 0.000 0.843 421 N CB 1.667 39.801 38.487 -0.588 0.000 1.503 421 N HN 0.436 nan 8.380 nan 0.000 0.504 422 T N 1.624 115.916 114.554 -0.436 0.000 2.728 422 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 422 T C -1.132 173.353 174.700 -0.359 0.000 0.940 422 T CA 0.160 62.118 62.100 -0.235 0.000 1.013 422 T CB -0.317 68.492 68.868 -0.097 0.000 0.912 422 T HN 0.181 nan 8.240 nan 0.000 0.484 423 F N 2.029 122.102 119.950 0.205 0.000 2.449 423 F HA 0.493 5.020 4.527 -0.000 0.000 0.342 423 F C 0.725 176.741 175.800 0.360 0.000 1.127 423 F CA -0.855 57.352 58.000 0.345 0.000 0.975 423 F CB 1.948 41.186 39.000 0.396 0.000 1.146 423 F HN 0.322 nan 8.300 nan 0.000 0.444 424 T N 1.857 116.692 114.554 0.467 0.000 2.881 424 T HA 0.218 4.568 4.350 -0.000 0.000 0.290 424 T C -1.225 173.371 174.700 -0.172 0.000 1.000 424 T CA -0.571 61.623 62.100 0.158 0.000 0.978 424 T CB 1.518 70.440 68.868 0.090 0.000 0.997 424 T HN 0.720 nan 8.240 nan 0.000 0.443 425 c N 3.638 121.958 118.600 -0.467 0.000 2.303 425 c HA 0.677 5.247 4.570 -0.000 0.000 0.341 425 c C 0.793 174.589 174.090 -0.490 0.000 1.244 425 c CA -0.239 55.574 56.329 -0.860 0.000 1.765 425 c CB -1.182 40.849 42.510 -0.798 0.000 2.379 425 c HN 0.876 nan 8.230 nan 0.000 0.530 426 S N 4.937 120.363 115.700 -0.458 0.000 2.438 426 S HA 0.712 5.181 4.470 -0.000 0.000 0.316 426 S C -0.648 173.751 174.600 -0.335 0.000 1.084 426 S CA -0.481 57.546 58.200 -0.289 0.000 1.107 426 S CB 0.572 63.751 63.200 -0.035 0.000 0.981 426 S HN 0.709 nan 8.310 nan 0.000 0.466 427 V N 6.383 126.039 119.914 -0.430 0.000 2.628 427 V HA 0.553 4.672 4.120 -0.000 0.000 0.306 427 V C -0.416 175.551 176.094 -0.212 0.000 1.045 427 V CA -0.829 61.283 62.300 -0.313 0.000 0.905 427 V CB 1.750 33.374 31.823 -0.332 0.000 0.997 427 V HN 0.782 nan 8.190 nan 0.000 0.436 428 L N 4.391 125.611 121.223 -0.005 0.000 2.353 428 L HA 0.574 4.913 4.340 -0.000 0.000 0.270 428 L C -1.030 175.899 176.870 0.099 0.000 1.003 428 L CA -0.230 54.656 54.840 0.076 0.000 0.862 428 L CB 1.028 43.173 42.059 0.144 0.000 1.221 428 L HN 0.780 nan 8.230 nan 0.000 0.430 429 H N 1.452 120.487 119.070 -0.058 0.000 2.806 429 H HA 0.214 4.770 4.556 -0.000 0.000 0.367 429 H C -0.435 174.890 175.328 -0.005 0.000 1.136 429 H CA -0.820 55.198 56.048 -0.050 0.000 1.178 429 H CB 1.846 31.545 29.762 -0.105 0.000 1.718 429 H HN 0.559 nan 8.280 nan 0.000 0.540 430 E N 2.660 122.516 120.200 -0.573 0.000 2.222 430 E HA 0.335 4.685 4.350 -0.000 0.000 0.312 430 E C 0.370 176.749 176.600 -0.370 0.000 1.263 430 E CA 0.168 56.352 56.400 -0.360 0.000 1.356 430 E CB -0.147 29.393 29.700 -0.268 0.000 1.180 430 E HN 0.757 nan 8.360 nan 0.000 0.494 431 G N 1.966 110.673 108.800 -0.155 0.000 4.449 431 G HA2 0.069 4.029 3.960 -0.000 0.000 0.195 431 G HA3 0.069 4.029 3.960 -0.000 0.000 0.195 431 G C -0.064 174.882 174.900 0.076 0.000 0.806 431 G CA -0.503 44.607 45.100 0.017 0.000 0.774 431 G HN 0.261 nan 8.290 nan 0.000 0.508 432 L N 0.537 121.791 121.223 0.052 0.000 2.376 432 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 432 L C -0.115 176.774 176.870 0.031 0.000 1.035 432 L CA -1.219 53.648 54.840 0.046 0.000 0.800 432 L CB 0.934 43.014 42.059 0.035 0.000 1.290 432 L HN -0.153 nan 8.230 nan 0.000 0.462 433 E N 1.478 121.696 120.200 0.030 0.000 2.129 433 E HA 0.129 4.479 4.350 -0.000 0.000 0.283 433 E C -0.523 176.098 176.600 0.036 0.000 1.080 433 E CA 0.139 56.555 56.400 0.026 0.000 0.867 433 E CB 0.379 30.091 29.700 0.021 0.000 1.056 433 E HN 0.594 nan 8.360 nan 0.000 0.404 434 N N 3.040 121.756 118.700 0.026 0.000 2.952 434 N HA -0.198 4.542 4.740 -0.000 0.000 0.245 434 N C -0.630 174.907 175.510 0.045 0.000 1.029 434 N CA 0.644 53.710 53.050 0.026 0.000 0.870 434 N CB -0.767 37.733 38.487 0.022 0.000 1.121 434 N HN 0.473 nan 8.380 nan 0.000 0.559 435 E N -1.665 118.560 120.200 0.041 0.000 2.883 435 E HA -0.275 4.075 4.350 -0.000 0.000 0.271 435 E C -0.314 176.350 176.600 0.108 0.000 1.049 435 E CA 1.768 58.193 56.400 0.043 0.000 0.817 435 E CB -1.173 28.537 29.700 0.017 0.000 1.407 435 E HN 0.764 nan 8.360 nan 0.000 0.434 436 H N -1.696 117.368 119.070 -0.010 0.000 3.037 436 H HA 0.692 5.248 4.556 -0.000 0.000 0.336 436 H C -1.139 174.175 175.328 -0.024 0.000 1.323 436 H CA 0.442 56.482 56.048 -0.014 0.000 1.159 436 H CB 2.030 31.781 29.762 -0.018 0.000 1.882 436 H HN 0.070 nan 8.280 nan 0.000 0.535 437 T N 1.454 115.737 114.554 -0.453 0.000 2.775 437 T HA 0.434 4.784 4.350 -0.000 0.000 0.320 437 T C -2.124 172.349 174.700 -0.379 0.000 1.597 437 T CA -0.415 61.590 62.100 -0.158 0.000 1.022 437 T CB 1.227 70.023 68.868 -0.119 0.000 1.485 437 T HN 0.796 nan 8.240 nan 0.000 0.494 438 E N 2.359 122.486 120.200 -0.121 0.000 2.522 438 E HA 0.396 4.746 4.350 -0.000 0.000 0.315 438 E C -1.293 175.265 176.600 -0.070 0.000 0.917 438 E CA -1.167 55.157 56.400 -0.126 0.000 0.796 438 E CB 1.099 30.793 29.700 -0.011 0.000 1.323 438 E HN 0.331 nan 8.360 nan 0.000 0.397 439 K N 1.517 121.854 120.400 -0.104 0.000 2.090 439 K HA 0.609 4.929 4.320 -0.000 0.000 0.250 439 K C -0.361 176.246 176.600 0.011 0.000 1.004 439 K CA -0.798 55.463 56.287 -0.045 0.000 0.919 439 K CB 1.682 34.150 32.500 -0.053 0.000 1.045 439 K HN 0.579 nan 8.250 nan 0.000 0.471 440 S N 0.406 116.151 115.700 0.074 0.000 2.556 440 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 440 S C -1.008 173.713 174.600 0.201 0.000 1.135 440 S CA -0.970 57.321 58.200 0.152 0.000 0.858 440 S CB 1.547 64.818 63.200 0.118 0.000 1.114 440 S HN 0.562 nan 8.310 nan 0.000 0.468 441 L N -0.757 120.650 121.223 0.307 0.000 2.469 441 L HA 1.014 5.354 4.340 -0.000 0.000 0.256 441 L C -0.746 176.346 176.870 0.371 0.000 1.006 441 L CA -0.481 54.548 54.840 0.314 0.000 0.832 441 L CB 1.778 44.052 42.059 0.358 0.000 1.421 441 L HN 0.668 nan 8.230 nan 0.000 0.410 442 S N -0.817 115.011 115.700 0.213 0.000 2.819 442 S HA 0.658 5.128 4.470 -0.000 0.000 0.299 442 S C -1.613 172.899 174.600 -0.146 0.000 1.192 442 S CA -0.378 57.844 58.200 0.037 0.000 0.847 442 S CB 1.565 64.783 63.200 0.030 0.000 1.224 442 S HN 0.999 nan 8.310 nan 0.000 0.537 443 H N 0.000 118.805 119.070 -0.441 0.000 2.539 443 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 443 H CA 0.000 55.820 56.048 -0.380 0.000 1.023 443 H CB 0.000 29.318 29.762 -0.740 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496