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 2ab5_1_B DATA FIRST_RESID 256 DATA SEQUENCE HKLNTDNPIY AYIVGLFEGD GWITISKKGK YLLYELGIEX HIRDIQLLYK DATA SEQUENCE IKNILGIGKV TIKKLKXKDG TIKEXCKFNV RNKNHLKNII IPIFNKYPXL DATA SEQUENCE TNKHYDYLYF KDNLLKDIKY YNDLSYYLRP IKPFNTTEDI LNKNYFSSWL DATA SEQUENCE IGFFEAKSCF SIYKXXXXXX KTASFEVSXN NNXEVXLAIK SYLKINNNIY DATA SEQUENCE XNEFNNSKXT TKSINDIKNV VXFINNNPIK LLGYKKLQYL LFLKDLRTIT DATA SEQUENCE KYNNYFKIPS KY 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 256 H HA 0.000 nan 4.556 nan 0.000 0.296 256 H C 0.000 175.335 175.328 0.012 0.000 0.993 256 H CA 0.000 56.055 56.048 0.012 0.000 1.023 256 H CB 0.000 29.770 29.762 0.014 0.000 1.292 257 K N 0.436 120.928 120.400 0.154 0.000 2.139 257 K HA 0.454 4.778 4.320 0.007 0.000 0.243 257 K C -0.749 175.894 176.600 0.072 0.000 0.983 257 K CA -1.188 55.147 56.287 0.081 0.000 0.890 257 K CB 1.957 34.487 32.500 0.050 0.000 1.090 257 K HN 0.272 nan 8.250 nan 0.000 0.445 258 L N 2.315 123.563 121.223 0.042 0.000 2.433 258 L HA 0.066 4.410 4.340 0.007 0.000 0.275 258 L C -0.269 176.628 176.870 0.044 0.000 1.128 258 L CA 0.274 55.134 54.840 0.034 0.000 0.875 258 L CB -0.368 41.683 42.059 -0.014 0.000 1.171 258 L HN 0.469 nan 8.230 nan 0.000 0.463 259 N N 1.901 120.648 118.700 0.078 0.000 2.475 259 N HA 0.141 4.886 4.740 0.007 0.000 0.267 259 N C 0.438 176.050 175.510 0.170 0.000 1.169 259 N CA 0.616 53.722 53.050 0.092 0.000 0.947 259 N CB 0.726 39.262 38.487 0.082 0.000 1.061 259 N HN 0.715 nan 8.380 nan 0.000 0.466 260 T N -1.295 113.337 114.554 0.130 0.000 3.182 260 T HA 0.139 4.493 4.350 0.007 0.000 0.277 260 T C -0.102 174.728 174.700 0.217 0.000 1.013 260 T CA -0.496 61.731 62.100 0.212 0.000 0.900 260 T CB -0.036 68.831 68.868 -0.001 0.000 1.098 260 T HN 0.454 nan 8.240 nan 0.000 0.543 261 D N 1.472 121.963 120.400 0.153 0.000 2.352 261 D HA 0.015 4.659 4.640 0.007 0.000 0.232 261 D C 0.353 176.758 176.300 0.175 0.000 1.055 261 D CA 0.023 54.108 54.000 0.142 0.000 0.891 261 D CB -0.103 40.744 40.800 0.078 0.000 0.897 261 D HN 0.412 nan 8.370 nan 0.000 0.529 262 N N 1.602 120.404 118.700 0.169 0.000 2.414 262 N HA 0.100 4.844 4.740 0.007 0.000 0.256 262 N C -1.885 173.612 175.510 -0.021 0.000 1.029 262 N CA -1.952 51.093 53.050 -0.008 0.000 0.948 262 N CB 1.813 40.158 38.487 -0.237 0.000 1.102 262 N HN -0.295 nan 8.380 nan 0.000 0.496 263 P HA -0.117 nan 4.420 nan 0.000 0.218 263 P C 1.360 178.519 177.300 -0.235 0.000 1.146 263 P CA 0.823 63.813 63.100 -0.184 0.000 0.813 263 P CB 0.224 31.869 31.700 -0.091 0.000 0.778 264 I N -2.167 118.264 120.570 -0.232 0.000 2.700 264 I HA -0.241 3.933 4.170 0.007 0.000 0.261 264 I C 1.706 177.797 176.117 -0.043 0.000 1.219 264 I CA 1.166 62.361 61.300 -0.176 0.000 1.463 264 I CB -0.157 37.682 38.000 -0.268 0.000 1.092 264 I HN -0.021 nan 8.210 nan 0.000 0.452 265 Y N -0.238 120.010 120.300 -0.087 0.000 2.373 265 Y HA -0.138 4.416 4.550 0.006 0.000 0.293 265 Y C 2.505 178.261 175.900 -0.240 0.000 1.129 265 Y CA 0.347 58.404 58.100 -0.072 0.000 1.226 265 Y CB -0.152 38.359 38.460 0.084 0.000 1.000 265 Y HN 0.262 nan 8.280 nan 0.000 0.549 266 A N -0.361 122.209 122.820 -0.416 0.000 1.929 266 A HA -0.222 4.102 4.320 0.007 0.000 0.216 266 A C 1.886 179.411 177.584 -0.099 0.000 1.176 266 A CA 1.185 52.947 52.037 -0.459 0.000 0.628 266 A CB -1.141 17.442 19.000 -0.695 0.000 0.816 266 A HN 0.641 nan 8.150 nan 0.000 0.444 267 Y N 0.657 120.848 120.300 -0.180 0.000 2.181 267 Y HA -0.185 4.368 4.550 0.006 0.000 0.288 267 Y C 1.878 177.706 175.900 -0.120 0.000 1.146 267 Y CA 1.788 59.798 58.100 -0.151 0.000 1.164 267 Y CB -0.224 38.151 38.460 -0.142 0.000 0.982 267 Y HN 0.254 nan 8.280 nan 0.000 0.515 268 I N -0.771 119.751 120.570 -0.081 0.000 2.226 268 I HA -0.286 3.889 4.170 0.007 0.000 0.245 268 I C 2.257 178.314 176.117 -0.100 0.000 1.100 268 I CA 1.225 62.469 61.300 -0.093 0.000 1.374 268 I CB -0.530 37.552 38.000 0.137 0.000 1.057 268 I HN 0.164 nan 8.210 nan 0.000 0.413 269 V N 1.142 120.941 119.914 -0.191 0.000 2.343 269 V HA -0.231 3.893 4.120 0.007 0.000 0.247 269 V C 2.627 178.665 176.094 -0.094 0.000 1.051 269 V CA 2.221 64.379 62.300 -0.237 0.000 1.036 269 V CB -1.343 30.307 31.823 -0.289 0.000 0.654 269 V HN 0.568 nan 8.190 nan 0.000 0.451 270 G N -0.169 108.418 108.800 -0.356 0.000 2.446 270 G HA2 -0.283 3.681 3.960 0.007 0.000 0.217 270 G HA3 -0.283 3.681 3.960 0.007 0.000 0.217 270 G C 1.577 176.190 174.900 -0.479 0.000 1.168 270 G CA 1.270 45.832 45.100 -0.896 0.000 0.771 270 G HN 0.440 nan 8.290 nan 0.000 0.551 271 L N -0.461 120.477 121.223 -0.475 0.000 2.017 271 L HA 0.154 4.498 4.340 0.007 0.000 0.208 271 L C 2.520 179.245 176.870 -0.242 0.000 1.073 271 L CA 1.606 56.194 54.840 -0.421 0.000 0.745 271 L CB -0.701 41.000 42.059 -0.597 0.000 0.894 271 L HN 0.199 nan 8.230 nan 0.000 0.432 272 F N 0.034 119.906 119.950 -0.130 0.000 2.259 272 F HA -0.119 4.413 4.527 0.008 0.000 0.298 272 F C 2.579 178.443 175.800 0.106 0.000 1.088 272 F CA 1.508 59.511 58.000 0.005 0.000 1.358 272 F CB -0.267 38.792 39.000 0.099 0.000 1.040 272 F HN 0.261 nan 8.300 nan 0.000 0.505 273 E N -0.007 120.371 120.200 0.295 0.000 2.106 273 E HA -0.128 4.226 4.350 0.007 0.000 0.192 273 E C 2.545 179.342 176.600 0.327 0.000 0.984 273 E CA 1.131 57.748 56.400 0.361 0.000 0.806 273 E CB -0.427 29.561 29.700 0.480 0.000 0.750 273 E HN 0.374 nan 8.360 nan 0.000 0.458 274 G N 0.045 108.989 108.800 0.239 0.000 2.404 274 G HA2 -0.189 3.775 3.960 0.007 0.000 0.215 274 G HA3 -0.189 3.775 3.960 0.007 0.000 0.215 274 G C 1.220 176.177 174.900 0.094 0.000 1.174 274 G CA 1.061 46.273 45.100 0.187 0.000 0.780 274 G HN 0.229 nan 8.290 nan 0.000 0.537 275 D N -0.511 119.906 120.400 0.027 0.000 2.520 275 D HA 0.186 4.831 4.640 0.007 0.000 0.223 275 D C 1.235 177.592 176.300 0.096 0.000 1.186 275 D CA 0.138 54.160 54.000 0.037 0.000 0.821 275 D CB 1.327 42.096 40.800 -0.051 0.000 1.072 275 D HN 0.279 nan 8.370 nan 0.000 0.518 276 G N 0.564 109.432 108.800 0.112 0.000 2.702 276 G HA2 0.524 4.488 3.960 0.007 0.000 0.254 276 G HA3 0.524 4.488 3.960 0.007 0.000 0.254 276 G C -1.131 174.037 174.900 0.446 0.000 1.380 276 G CA -0.587 44.617 45.100 0.174 0.000 1.042 276 G HN 0.169 nan 8.290 nan 0.000 0.557 277 W N -2.407 119.050 121.300 0.262 0.000 3.153 277 W HA 0.693 5.358 4.660 0.007 0.000 0.316 277 W C -2.025 174.529 176.519 0.059 0.000 1.255 277 W CA -1.285 56.151 57.345 0.152 0.000 1.192 277 W CB 1.043 30.572 29.460 0.115 0.000 1.400 277 W HN 0.525 nan 8.180 nan 0.000 0.568 278 I N 4.313 125.001 120.570 0.196 0.000 2.540 278 I HA 0.557 4.731 4.170 0.007 0.000 0.280 278 I C -0.688 175.487 176.117 0.095 0.000 1.083 278 I CA -0.212 60.986 61.300 -0.171 0.000 1.080 278 I CB 1.199 38.835 38.000 -0.606 0.000 1.205 278 I HN 0.728 nan 8.210 nan 0.000 0.459 279 T N 4.510 119.269 114.554 0.341 0.000 2.865 279 T HA 0.697 5.051 4.350 0.007 0.000 0.294 279 T C -0.629 174.313 174.700 0.403 0.000 1.119 279 T CA -0.777 61.568 62.100 0.408 0.000 1.007 279 T CB 2.059 71.104 68.868 0.296 0.000 1.225 279 T HN 0.296 nan 8.240 nan 0.000 0.515 280 I N 1.448 122.113 120.570 0.158 0.000 2.498 280 I HA 0.580 4.754 4.170 0.007 0.000 0.290 280 I C -0.461 175.651 176.117 -0.009 0.000 1.032 280 I CA -0.789 60.421 61.300 -0.150 0.000 1.073 280 I CB 2.255 40.002 38.000 -0.422 0.000 1.251 280 I HN 0.714 nan 8.210 nan 0.000 0.426 281 S N 3.065 118.754 115.700 -0.018 0.000 2.599 281 S HA 0.686 5.160 4.470 0.007 0.000 0.287 281 S C -0.129 174.485 174.600 0.023 0.000 1.105 281 S CA -0.921 57.295 58.200 0.027 0.000 0.899 281 S CB 1.837 65.051 63.200 0.024 0.000 1.100 281 S HN 0.623 nan 8.310 nan 0.000 0.482 282 K N -0.045 120.340 120.400 -0.024 0.000 2.316 282 K HA 0.643 4.967 4.320 0.007 0.000 0.289 282 K C -0.068 176.485 176.600 -0.078 0.000 1.070 282 K CA -0.547 55.666 56.287 -0.123 0.000 0.928 282 K CB -0.700 31.492 32.500 -0.515 0.000 1.039 282 K HN 0.877 nan 8.250 nan 0.000 0.480 283 K N 1.553 121.952 120.400 -0.002 0.000 2.533 283 K HA 0.627 4.951 4.320 0.007 0.000 0.207 283 K C 1.154 177.794 176.600 0.066 0.000 1.052 283 K CA 0.145 56.456 56.287 0.039 0.000 1.030 283 K CB -0.335 32.216 32.500 0.085 0.000 1.522 283 K HN 2.269 nan 8.250 nan 0.000 0.543 284 G N 1.897 110.686 108.800 -0.019 0.000 2.588 284 G HA2 -0.364 3.600 3.960 0.007 0.000 0.273 284 G HA3 -0.364 3.600 3.960 0.007 0.000 0.273 284 G C 1.026 175.863 174.900 -0.105 0.000 1.211 284 G CA 0.741 45.819 45.100 -0.037 0.000 0.958 284 G HN 1.254 nan 8.290 nan 0.000 0.543 285 K N 0.202 120.466 120.400 -0.227 0.000 2.372 285 K HA 0.506 4.830 4.320 0.007 0.000 0.200 285 K C 0.236 176.621 176.600 -0.358 0.000 1.022 285 K CA -0.133 55.992 56.287 -0.270 0.000 1.125 285 K CB 0.310 32.608 32.500 -0.337 0.000 0.855 285 K HN 0.509 nan 8.250 nan 0.000 0.524 286 Y N 0.934 121.250 120.300 0.028 0.000 2.699 286 Y HA 0.553 5.107 4.550 0.007 0.000 0.326 286 Y C 0.100 176.012 175.900 0.019 0.000 1.141 286 Y CA -1.336 56.739 58.100 -0.043 0.000 1.246 286 Y CB 0.985 39.387 38.460 -0.097 0.000 1.426 286 Y HN -0.213 nan 8.280 nan 0.000 0.559 287 L N 1.446 122.784 121.223 0.193 0.000 2.370 287 L HA 0.563 4.907 4.340 0.007 0.000 0.266 287 L C -1.377 175.553 176.870 0.100 0.000 1.002 287 L CA -0.800 54.104 54.840 0.105 0.000 0.818 287 L CB 2.095 44.176 42.059 0.038 0.000 1.325 287 L HN 0.323 nan 8.230 nan 0.000 0.418 288 L N 2.362 123.610 121.223 0.041 0.000 2.298 288 L HA 0.464 4.808 4.340 0.007 0.000 0.284 288 L C -1.254 175.662 176.870 0.077 0.000 1.013 288 L CA -0.574 54.323 54.840 0.095 0.000 0.824 288 L CB 1.069 43.179 42.059 0.085 0.000 1.221 288 L HN 0.391 nan 8.230 nan 0.000 0.418 289 Y N 2.026 122.354 120.300 0.046 0.000 2.320 289 Y HA 0.483 5.037 4.550 0.007 0.000 0.334 289 Y C 0.201 176.266 175.900 0.275 0.000 1.055 289 Y CA -0.486 57.681 58.100 0.111 0.000 1.143 289 Y CB 1.537 39.922 38.460 -0.125 0.000 1.193 289 Y HN 0.503 nan 8.280 nan 0.000 0.477 290 E N 3.446 123.985 120.200 0.564 0.000 2.311 290 E HA 0.388 4.742 4.350 0.007 0.000 0.281 290 E C -2.224 174.441 176.600 0.109 0.000 0.905 290 E CA -0.956 55.638 56.400 0.323 0.000 0.778 290 E CB 1.624 31.514 29.700 0.317 0.000 1.240 290 E HN 0.581 nan 8.360 nan 0.000 0.410 291 L N 3.989 125.141 121.223 -0.118 0.000 2.272 291 L HA 0.833 5.177 4.340 0.007 0.000 0.289 291 L C -0.430 176.206 176.870 -0.389 0.000 1.032 291 L CA 0.242 54.859 54.840 -0.371 0.000 0.810 291 L CB 1.270 43.065 42.059 -0.440 0.000 1.205 291 L HN 0.589 nan 8.230 nan 0.000 0.422 292 G N 4.888 113.204 108.800 -0.808 0.000 2.695 292 G HA2 0.689 4.653 3.960 0.007 0.000 0.290 292 G HA3 0.689 4.653 3.960 0.007 0.000 0.290 292 G C -2.009 172.141 174.900 -1.250 0.000 1.410 292 G CA -0.532 43.928 45.100 -1.065 0.000 0.844 292 G HN 0.788 nan 8.290 nan 0.000 0.478 293 I N -0.427 119.628 120.570 -0.860 0.000 2.743 293 I HA 0.557 4.731 4.170 0.007 0.000 0.292 293 I C -1.164 174.876 176.117 -0.129 0.000 1.343 293 I CA -0.594 60.401 61.300 -0.508 0.000 1.038 293 I CB 2.317 39.934 38.000 -0.639 0.000 1.311 293 I HN 0.715 nan 8.210 nan 0.000 0.426 297 I N 1.196 121.850 120.570 0.139 0.000 2.423 297 I HA -0.228 3.946 4.170 0.007 0.000 0.254 297 I C 2.574 178.724 176.117 0.055 0.000 1.151 297 I CA 1.443 62.790 61.300 0.078 0.000 1.421 297 I CB -0.808 37.228 38.000 0.061 0.000 1.079 297 I HN 0.511 nan 8.210 nan 0.000 0.431 298 R N 0.574 121.083 120.500 0.014 0.000 2.241 298 R HA -0.121 4.224 4.340 0.007 0.000 0.224 298 R C 0.459 176.801 176.300 0.069 0.000 1.101 298 R CA 1.272 57.352 56.100 -0.034 0.000 0.995 298 R CB -0.357 29.768 30.300 -0.291 0.000 0.870 298 R HN 0.303 nan 8.270 nan 0.000 0.463 299 D N 0.604 121.058 120.400 0.090 0.000 2.462 299 D HA 0.110 4.754 4.640 0.007 0.000 0.221 299 D C 1.275 177.624 176.300 0.082 0.000 1.173 299 D CA -0.140 53.923 54.000 0.105 0.000 0.831 299 D CB 0.361 41.217 40.800 0.094 0.000 1.001 299 D HN 0.239 nan 8.370 nan 0.000 0.499 300 I N 0.636 121.264 120.570 0.096 0.000 2.286 300 I HA -0.305 3.869 4.170 0.007 0.000 0.248 300 I C 2.029 178.255 176.117 0.183 0.000 1.115 300 I CA 1.385 62.753 61.300 0.113 0.000 1.392 300 I CB 0.314 38.407 38.000 0.154 0.000 1.065 300 I HN -0.065 nan 8.210 nan 0.000 0.418 301 Q N -0.086 119.827 119.800 0.189 0.000 2.170 301 Q HA -0.232 4.113 4.340 0.007 0.000 0.203 301 Q C 2.157 178.250 176.000 0.155 0.000 0.976 301 Q CA 1.480 57.410 55.803 0.212 0.000 0.858 301 Q CB -0.216 28.604 28.738 0.137 0.000 0.907 301 Q HN 0.470 nan 8.270 nan 0.000 0.433 302 L N 0.489 121.770 121.223 0.097 0.000 2.083 302 L HA -0.144 4.200 4.340 0.007 0.000 0.209 302 L C 1.771 178.633 176.870 -0.012 0.000 1.083 302 L CA 1.580 56.451 54.840 0.051 0.000 0.752 302 L CB -0.315 41.774 42.059 0.050 0.000 0.899 302 L HN 0.198 nan 8.230 nan 0.000 0.433 303 L N -1.985 119.213 121.223 -0.042 0.000 2.093 303 L HA -0.212 4.133 4.340 0.007 0.000 0.208 303 L C 2.435 179.197 176.870 -0.180 0.000 1.085 303 L CA 1.296 56.046 54.840 -0.150 0.000 0.755 303 L CB -0.764 41.218 42.059 -0.128 0.000 0.904 303 L HN 0.271 nan 8.230 nan 0.000 0.435 304 Y N 0.567 120.884 120.300 0.029 0.000 2.293 304 Y HA -0.184 4.370 4.550 0.007 0.000 0.291 304 Y C 2.655 178.557 175.900 0.003 0.000 1.137 304 Y CA 1.161 59.288 58.100 0.044 0.000 1.202 304 Y CB -0.043 38.445 38.460 0.048 0.000 0.990 304 Y HN 0.058 nan 8.280 nan 0.000 0.537 305 K N -0.304 120.162 120.400 0.109 0.000 2.057 305 K HA -0.164 4.161 4.320 0.007 0.000 0.207 305 K C 1.766 178.354 176.600 -0.021 0.000 1.049 305 K CA 1.220 57.534 56.287 0.044 0.000 0.931 305 K CB -0.155 32.360 32.500 0.026 0.000 0.714 305 K HN 0.229 nan 8.250 nan 0.000 0.440 306 I N 1.808 122.305 120.570 -0.122 0.000 2.179 306 I HA -0.265 3.909 4.170 0.007 0.000 0.242 306 I C 2.397 178.336 176.117 -0.297 0.000 1.088 306 I CA 1.450 62.594 61.300 -0.260 0.000 1.357 306 I CB -0.985 36.683 38.000 -0.553 0.000 1.051 306 I HN 0.212 nan 8.210 nan 0.000 0.409 307 K N 0.939 121.172 120.400 -0.279 0.000 2.044 307 K HA -0.234 4.090 4.320 0.007 0.000 0.210 307 K C 1.991 178.659 176.600 0.114 0.000 1.049 307 K CA 1.655 58.001 56.287 0.099 0.000 0.927 307 K CB -0.068 32.606 32.500 0.291 0.000 0.713 307 K HN 0.267 nan 8.250 nan 0.000 0.443 308 N N 0.771 119.522 118.700 0.086 0.000 2.120 308 N HA -0.122 4.622 4.740 0.007 0.000 0.188 308 N C 1.934 177.478 175.510 0.057 0.000 1.024 308 N CA 1.415 54.513 53.050 0.079 0.000 0.852 308 N CB -0.111 38.419 38.487 0.071 0.000 1.003 308 N HN 0.260 nan 8.380 nan 0.000 0.424 309 I N 0.903 121.498 120.570 0.041 0.000 2.252 309 I HA -0.204 3.970 4.170 0.007 0.000 0.245 309 I C 2.032 178.228 176.117 0.131 0.000 1.102 309 I CA 0.768 62.104 61.300 0.060 0.000 1.385 309 I CB -0.122 37.907 38.000 0.048 0.000 1.064 309 I HN 0.061 nan 8.210 nan 0.000 0.414 310 L N 0.188 121.480 121.223 0.115 0.000 2.240 310 L HA 0.062 4.406 4.340 0.007 0.000 0.211 310 L C 1.843 178.763 176.870 0.084 0.000 1.106 310 L CA 0.892 55.808 54.840 0.127 0.000 0.793 310 L CB -0.591 41.541 42.059 0.120 0.000 0.927 310 L HN 0.529 nan 8.230 nan 0.000 0.446 311 G N 1.027 109.875 108.800 0.079 0.000 2.184 311 G HA2 -0.299 3.665 3.960 0.007 0.000 0.264 311 G HA3 -0.299 3.665 3.960 0.007 0.000 0.264 311 G C 0.324 175.217 174.900 -0.011 0.000 0.975 311 G CA 0.731 45.854 45.100 0.038 0.000 0.642 311 G HN 0.478 nan 8.290 nan 0.000 0.536 312 I N -3.994 116.597 120.570 0.035 0.000 3.343 312 I HA 0.899 5.073 4.170 0.007 0.000 0.315 312 I C 0.703 176.923 176.117 0.171 0.000 1.153 312 I CA -0.860 60.422 61.300 -0.030 0.000 0.952 312 I CB 1.900 39.796 38.000 -0.173 0.000 1.287 312 I HN 1.688 nan 8.210 nan 0.000 0.472 313 G N 1.687 110.513 108.800 0.044 0.000 2.710 313 G HA2 -0.022 3.942 3.960 0.007 0.000 0.668 313 G HA3 -0.022 3.942 3.960 0.007 0.000 0.668 313 G C -1.379 173.442 174.900 -0.132 0.000 1.320 313 G CA -0.776 44.201 45.100 -0.204 0.000 0.860 313 G HN 0.905 nan 8.290 nan 0.000 0.538 314 K N -0.900 119.301 120.400 -0.331 0.000 2.468 314 K HA 0.622 4.946 4.320 0.007 0.000 0.252 314 K C -0.752 175.762 176.600 -0.143 0.000 0.932 314 K CA -0.903 55.306 56.287 -0.130 0.000 0.794 314 K CB 2.986 35.433 32.500 -0.088 0.000 1.241 314 K HN 0.480 nan 8.250 nan 0.000 0.428 315 V N 2.500 122.380 119.914 -0.057 0.000 2.398 315 V HA 0.421 4.545 4.120 0.007 0.000 0.286 315 V C 0.023 176.091 176.094 -0.044 0.000 1.026 315 V CA -0.442 61.780 62.300 -0.130 0.000 0.868 315 V CB 1.257 32.732 31.823 -0.580 0.000 0.982 315 V HN 1.005 nan 8.190 nan 0.000 0.443 316 T N 2.674 117.218 114.554 -0.018 0.000 2.887 316 T HA 0.784 5.138 4.350 0.007 0.000 0.292 316 T C -0.746 173.977 174.700 0.037 0.000 1.087 316 T CA -0.758 61.358 62.100 0.026 0.000 1.009 316 T CB 2.068 70.951 68.868 0.026 0.000 1.203 316 T HN 0.295 nan 8.240 nan 0.000 0.518 317 I N 0.840 121.440 120.570 0.051 0.000 2.433 317 I HA 0.640 4.814 4.170 0.007 0.000 0.292 317 I C 0.177 176.321 176.117 0.044 0.000 1.001 317 I CA -1.044 60.287 61.300 0.051 0.000 1.119 317 I CB 1.661 39.698 38.000 0.061 0.000 1.289 317 I HN 0.990 nan 8.210 nan 0.000 0.438 318 K N 5.858 126.283 120.400 0.041 0.000 2.221 318 K HA 0.633 4.957 4.320 0.007 0.000 0.258 318 K C -0.706 175.911 176.600 0.029 0.000 0.944 318 K CA -0.790 55.518 56.287 0.035 0.000 0.823 318 K CB 1.356 33.878 32.500 0.037 0.000 1.113 318 K HN 0.594 nan 8.250 nan 0.000 0.431 319 K N 2.396 122.811 120.400 0.025 0.000 2.293 319 K HA 0.441 4.765 4.320 0.007 0.000 0.267 319 K C -0.718 175.892 176.600 0.016 0.000 1.010 319 K CA -0.502 55.798 56.287 0.022 0.000 0.875 319 K CB 1.077 33.590 32.500 0.021 0.000 1.106 319 K HN 0.546 nan 8.250 nan 0.000 0.450 320 L N 3.216 124.448 121.223 0.015 0.000 2.276 320 L HA 0.334 4.678 4.340 0.007 0.000 0.286 320 L C 0.780 177.655 176.870 0.008 0.000 1.061 320 L CA -0.421 54.424 54.840 0.009 0.000 0.807 320 L CB 0.761 42.824 42.059 0.007 0.000 1.177 320 L HN 0.647 nan 8.230 nan 0.000 0.429 324 D N -0.566 119.833 120.400 -0.003 0.000 2.350 324 D HA 0.255 4.900 4.640 0.007 0.000 0.216 324 D C 1.404 177.704 176.300 -0.000 0.000 0.968 324 D CA 1.815 55.814 54.000 -0.002 0.000 0.894 324 D CB 0.233 41.032 40.800 -0.002 0.000 0.909 324 D HN 1.467 nan 8.370 nan 0.000 0.520 325 G N -0.810 107.990 108.800 0.001 0.000 2.201 325 G HA2 -0.221 3.743 3.960 0.007 0.000 0.212 325 G HA3 -0.221 3.743 3.960 0.007 0.000 0.212 325 G C 0.524 175.426 174.900 0.003 0.000 0.994 325 G CA 0.275 45.376 45.100 0.002 0.000 0.644 325 G HN 0.797 nan 8.290 nan 0.000 0.508 326 T N -0.817 113.739 114.554 0.004 0.000 2.849 326 T HA 0.768 5.123 4.350 0.007 0.000 0.276 326 T C 0.238 174.943 174.700 0.008 0.000 0.971 326 T CA -0.578 61.526 62.100 0.006 0.000 0.949 326 T CB 2.018 70.889 68.868 0.006 0.000 1.093 326 T HN 0.573 nan 8.240 nan 0.000 0.545 327 I N 0.582 121.158 120.570 0.011 0.000 2.466 327 I HA 0.454 4.629 4.170 0.007 0.000 0.289 327 I C -0.086 176.042 176.117 0.019 0.000 1.026 327 I CA -0.995 60.313 61.300 0.014 0.000 1.078 327 I CB 2.180 40.189 38.000 0.014 0.000 1.249 327 I HN 0.652 nan 8.210 nan 0.000 0.429 328 K N 5.503 125.916 120.400 0.022 0.000 2.156 328 K HA 0.550 4.874 4.320 0.007 0.000 0.254 328 K C -0.654 175.968 176.600 0.036 0.000 0.950 328 K CA -0.445 55.862 56.287 0.033 0.000 0.849 328 K CB 1.746 34.268 32.500 0.038 0.000 1.100 328 K HN 0.575 nan 8.250 nan 0.000 0.434 332 K N 0.644 121.066 120.400 0.037 0.000 2.502 332 K HA 0.798 5.122 4.320 0.007 0.000 0.257 332 K C -2.114 174.520 176.600 0.057 0.000 0.938 332 K CA -0.388 55.936 56.287 0.061 0.000 0.819 332 K CB 2.244 34.807 32.500 0.105 0.000 1.333 332 K HN 0.895 nan 8.250 nan 0.000 0.434 333 F N 4.589 124.487 119.950 -0.086 0.000 2.529 333 F HA 0.529 5.060 4.527 0.006 0.000 0.320 333 F C -1.242 174.528 175.800 -0.051 0.000 1.118 333 F CA -0.384 57.572 58.000 -0.072 0.000 0.915 333 F CB 1.406 40.367 39.000 -0.065 0.000 1.161 333 F HN 0.739 nan 8.300 nan 0.000 0.445 334 N N 3.792 121.969 118.700 -0.872 0.000 2.591 334 N HA 0.543 5.287 4.740 0.007 0.000 0.263 334 N C -2.455 172.676 175.510 -0.633 0.000 1.308 334 N CA -0.680 52.029 53.050 -0.570 0.000 0.837 334 N CB 2.041 40.403 38.487 -0.208 0.000 1.548 334 N HN 0.368 nan 8.380 nan 0.000 0.493 335 V N 1.436 121.158 119.914 -0.321 0.000 2.525 335 V HA 0.532 4.656 4.120 0.007 0.000 0.299 335 V C 0.687 176.768 176.094 -0.022 0.000 1.034 335 V CA -0.553 61.655 62.300 -0.153 0.000 0.863 335 V CB 1.544 33.324 31.823 -0.072 0.000 0.999 335 V HN 0.787 nan 8.190 nan 0.000 0.423 336 R N 1.774 122.279 120.500 0.009 0.000 2.469 336 R HA 0.200 4.544 4.340 0.007 0.000 0.250 336 R C 0.772 177.084 176.300 0.019 0.000 0.909 336 R CA -0.315 55.816 56.100 0.051 0.000 1.050 336 R CB 0.442 30.765 30.300 0.039 0.000 1.256 336 R HN 0.664 nan 8.270 nan 0.000 0.550 337 N N 2.500 121.187 118.700 -0.021 0.000 2.452 337 N HA -0.023 4.722 4.740 0.007 0.000 0.266 337 N C 0.386 175.830 175.510 -0.111 0.000 1.175 337 N CA 0.438 53.405 53.050 -0.137 0.000 0.945 337 N CB 0.984 39.242 38.487 -0.382 0.000 1.063 337 N HN 0.087 nan 8.380 nan 0.000 0.472 338 K N 2.966 123.279 120.400 -0.146 0.000 2.103 338 K HA -0.124 4.200 4.320 0.007 0.000 0.207 338 K C 1.128 177.649 176.600 -0.131 0.000 1.048 338 K CA 1.167 57.349 56.287 -0.176 0.000 0.930 338 K CB 0.114 32.464 32.500 -0.249 0.000 0.716 338 K HN 0.545 nan 8.250 nan 0.000 0.444 339 N N 0.492 119.108 118.700 -0.141 0.000 2.270 339 N HA -0.096 4.648 4.740 0.007 0.000 0.181 339 N C 1.620 177.157 175.510 0.046 0.000 1.016 339 N CA 1.072 54.078 53.050 -0.074 0.000 0.870 339 N CB -0.232 38.201 38.487 -0.091 0.000 0.979 339 N HN 0.449 nan 8.380 nan 0.000 0.431 340 H N 0.350 119.407 119.070 -0.022 0.000 2.389 340 H HA 0.057 4.617 4.556 0.006 0.000 0.299 340 H C 2.023 177.351 175.328 0.001 0.000 1.081 340 H CA 0.542 56.588 56.048 -0.005 0.000 1.345 340 H CB 0.204 29.965 29.762 -0.000 0.000 1.393 340 H HN 0.071 nan 8.280 nan 0.000 0.520 341 L N 0.725 122.027 121.223 0.131 0.000 2.027 341 L HA -0.180 4.164 4.340 0.007 0.000 0.206 341 L C 2.324 179.244 176.870 0.083 0.000 1.074 341 L CA 1.324 56.228 54.840 0.106 0.000 0.745 341 L CB -0.215 41.934 42.059 0.149 0.000 0.898 341 L HN 0.207 nan 8.230 nan 0.000 0.433 342 K N -0.208 120.214 120.400 0.036 0.000 2.097 342 K HA -0.102 4.222 4.320 0.007 0.000 0.205 342 K C 1.723 178.342 176.600 0.031 0.000 1.050 342 K CA 1.239 57.536 56.287 0.016 0.000 0.938 342 K CB -0.154 32.326 32.500 -0.033 0.000 0.718 342 K HN 0.321 nan 8.250 nan 0.000 0.442 343 N N 0.103 118.828 118.700 0.042 0.000 2.395 343 N HA 0.006 4.750 4.740 0.007 0.000 0.175 343 N C 1.484 177.006 175.510 0.021 0.000 1.029 343 N CA 0.789 53.861 53.050 0.037 0.000 0.897 343 N CB 0.336 38.855 38.487 0.053 0.000 0.991 343 N HN 0.109 nan 8.380 nan 0.000 0.441 344 I N 0.295 120.877 120.570 0.020 0.000 3.345 344 I HA 0.083 4.258 4.170 0.007 0.000 0.258 344 I C 1.875 177.969 176.117 -0.038 0.000 1.134 344 I CA 0.211 61.494 61.300 -0.028 0.000 1.457 344 I CB -0.748 37.233 38.000 -0.032 0.000 1.425 344 I HN -0.155 nan 8.210 nan 0.000 0.461 345 I N 1.628 122.205 120.570 0.011 0.000 2.179 345 I HA -0.212 3.962 4.170 0.007 0.000 0.242 345 I C 2.706 178.896 176.117 0.122 0.000 1.088 345 I CA 1.350 62.677 61.300 0.045 0.000 1.357 345 I CB -1.007 36.974 38.000 -0.032 0.000 1.051 345 I HN 0.092 nan 8.210 nan 0.000 0.409 346 I N 1.324 121.972 120.570 0.129 0.000 2.127 346 I HA -0.189 3.985 4.170 0.007 0.000 0.241 346 I C 0.040 176.256 176.117 0.165 0.000 1.075 346 I CA 1.943 63.377 61.300 0.223 0.000 1.334 346 I CB -2.780 35.319 38.000 0.166 0.000 1.040 346 I HN 0.130 nan 8.210 nan 0.000 0.405 347 P HA -0.105 nan 4.420 nan 0.000 0.216 347 P C 2.229 179.484 177.300 -0.075 0.000 1.150 347 P CA 1.376 64.471 63.100 -0.008 0.000 0.837 347 P CB 0.099 31.777 31.700 -0.038 0.000 0.786 348 I N -2.236 118.272 120.570 -0.104 0.000 2.163 348 I HA -0.234 3.940 4.170 0.007 0.000 0.240 348 I C 1.963 177.976 176.117 -0.174 0.000 1.081 348 I CA 1.503 62.686 61.300 -0.194 0.000 1.353 348 I CB -0.565 37.261 38.000 -0.290 0.000 1.054 348 I HN -0.146 nan 8.210 nan 0.000 0.407 349 F N 1.119 120.894 119.950 -0.291 0.000 2.293 349 F HA -0.166 4.364 4.527 0.006 0.000 0.300 349 F C 2.269 177.858 175.800 -0.352 0.000 1.086 349 F CA 1.014 58.724 58.000 -0.482 0.000 1.375 349 F CB -0.754 37.554 39.000 -1.153 0.000 1.045 349 F HN 0.134 nan 8.300 nan 0.000 0.516 350 N N 0.270 118.977 118.700 0.012 0.000 2.142 350 N HA -0.148 4.596 4.740 0.007 0.000 0.186 350 N C 1.904 177.359 175.510 -0.091 0.000 1.023 350 N CA 0.982 54.080 53.050 0.080 0.000 0.852 350 N CB -0.318 38.228 38.487 0.097 0.000 0.998 350 N HN 0.104 nan 8.380 nan 0.000 0.424 351 K N 0.150 120.406 120.400 -0.239 0.000 2.062 351 K HA -0.009 4.315 4.320 0.007 0.000 0.205 351 K C -0.170 175.945 176.600 -0.809 0.000 1.051 351 K CA 1.195 57.170 56.287 -0.520 0.000 0.941 351 K CB -0.091 32.017 32.500 -0.653 0.000 0.719 351 K HN 0.264 nan 8.250 nan 0.000 0.440 352 Y N 1.609 121.656 120.300 -0.422 0.000 2.511 352 Y HA 0.335 4.892 4.550 0.011 0.000 0.356 352 Y C -2.220 173.421 175.900 -0.431 0.000 1.002 352 Y CA -2.742 54.914 58.100 -0.739 0.000 1.127 352 Y CB 0.781 38.842 38.460 -0.664 0.000 1.137 352 Y HN 0.080 nan 8.280 nan 0.000 0.652 356 T N -2.052 112.508 114.554 0.010 0.000 2.867 356 T HA 0.155 4.509 4.350 0.007 0.000 0.286 356 T C 1.208 176.031 174.700 0.205 0.000 1.022 356 T CA 0.170 62.338 62.100 0.113 0.000 0.933 356 T CB 0.513 69.477 68.868 0.160 0.000 1.280 356 T HN 0.231 nan 8.240 nan 0.000 0.566 357 N N 0.066 118.938 118.700 0.286 0.000 2.443 357 N HA -0.161 4.583 4.740 0.007 0.000 0.184 357 N C 1.470 177.244 175.510 0.440 0.000 1.037 357 N CA 0.934 54.258 53.050 0.456 0.000 0.896 357 N CB -0.461 38.263 38.487 0.394 0.000 0.959 357 N HN 0.730 nan 8.380 nan 0.000 0.442 358 K N 0.244 120.836 120.400 0.320 0.000 2.211 358 K HA -0.241 4.084 4.320 0.007 0.000 0.204 358 K C 1.886 178.664 176.600 0.296 0.000 1.047 358 K CA 1.056 57.530 56.287 0.310 0.000 0.935 358 K CB -0.269 32.411 32.500 0.299 0.000 0.728 358 K HN 0.293 nan 8.250 nan 0.000 0.452 359 H N -0.401 118.726 119.070 0.095 0.000 2.390 359 H HA -0.202 4.357 4.556 0.006 0.000 0.298 359 H C 1.211 176.521 175.328 -0.030 0.000 1.106 359 H CA 2.251 58.265 56.048 -0.056 0.000 1.297 359 H CB -0.369 29.124 29.762 -0.449 0.000 1.375 359 H HN 0.327 nan 8.280 nan 0.000 0.509 360 Y N 0.300 120.591 120.300 -0.015 0.000 2.256 360 Y HA -0.202 4.353 4.550 0.008 0.000 0.288 360 Y C 2.292 178.222 175.900 0.050 0.000 1.155 360 Y CA 1.247 59.362 58.100 0.024 0.000 1.203 360 Y CB -0.146 38.450 38.460 0.225 0.000 0.980 360 Y HN 0.311 nan 8.280 nan 0.000 0.530 361 D N -1.119 119.440 120.400 0.264 0.000 2.123 361 D HA -0.221 4.423 4.640 0.007 0.000 0.196 361 D C 1.846 178.195 176.300 0.082 0.000 0.992 361 D CA 1.271 55.348 54.000 0.128 0.000 0.833 361 D CB -0.615 40.311 40.800 0.210 0.000 0.954 361 D HN 0.353 nan 8.370 nan 0.000 0.455 362 Y N 1.359 121.630 120.300 -0.048 0.000 2.114 362 Y HA -0.135 4.418 4.550 0.005 0.000 0.284 362 Y C 2.075 177.940 175.900 -0.058 0.000 1.143 362 Y CA 1.277 59.315 58.100 -0.102 0.000 1.135 362 Y CB -0.638 37.760 38.460 -0.103 0.000 0.980 362 Y HN -0.072 nan 8.280 nan 0.000 0.499 363 L N -1.062 119.891 121.223 -0.451 0.000 2.042 363 L HA -0.277 4.067 4.340 0.007 0.000 0.210 363 L C 2.391 179.129 176.870 -0.221 0.000 1.076 363 L CA 1.994 56.582 54.840 -0.421 0.000 0.749 363 L CB -0.994 40.913 42.059 -0.253 0.000 0.893 363 L HN 0.321 nan 8.230 nan 0.000 0.432 364 Y N 0.026 120.166 120.300 -0.266 0.000 2.163 364 Y HA -0.317 4.237 4.550 0.007 0.000 0.288 364 Y C 2.461 178.232 175.900 -0.215 0.000 1.136 364 Y CA 1.385 59.313 58.100 -0.287 0.000 1.147 364 Y CB -0.483 37.590 38.460 -0.644 0.000 0.987 364 Y HN 0.052 nan 8.280 nan 0.000 0.509 365 F N 1.313 121.102 119.950 -0.267 0.000 2.069 365 F HA -0.239 4.292 4.527 0.006 0.000 0.298 365 F C 2.585 178.249 175.800 -0.228 0.000 1.113 365 F CA 2.536 60.401 58.000 -0.225 0.000 1.214 365 F CB -0.556 38.384 39.000 -0.101 0.000 0.978 365 F HN 0.032 nan 8.300 nan 0.000 0.474 366 K N 0.133 120.453 120.400 -0.133 0.000 2.002 366 K HA -0.269 4.055 4.320 0.007 0.000 0.209 366 K C 1.989 178.451 176.600 -0.231 0.000 1.048 366 K CA 2.104 58.254 56.287 -0.228 0.000 0.930 366 K CB -0.657 31.527 32.500 -0.527 0.000 0.714 366 K HN 0.351 nan 8.250 nan 0.000 0.438 367 D N 0.438 120.691 120.400 -0.245 0.000 2.106 367 D HA -0.204 4.441 4.640 0.007 0.000 0.191 367 D C 1.738 177.915 176.300 -0.205 0.000 0.997 367 D CA 1.643 55.529 54.000 -0.190 0.000 0.834 367 D CB -0.112 40.595 40.800 -0.155 0.000 0.956 367 D HN 0.244 nan 8.370 nan 0.000 0.448 368 N N -0.294 118.228 118.700 -0.297 0.000 2.142 368 N HA -0.128 4.617 4.740 0.007 0.000 0.186 368 N C 1.913 177.330 175.510 -0.155 0.000 1.023 368 N CA 0.577 53.480 53.050 -0.244 0.000 0.852 368 N CB -0.345 37.901 38.487 -0.402 0.000 0.998 368 N HN 0.248 nan 8.380 nan 0.000 0.424 369 L N 1.797 122.886 121.223 -0.223 0.000 2.012 369 L HA -0.072 4.272 4.340 0.007 0.000 0.210 369 L C 2.076 178.759 176.870 -0.312 0.000 1.073 369 L CA 1.401 55.963 54.840 -0.463 0.000 0.748 369 L CB -0.631 41.107 42.059 -0.535 0.000 0.891 369 L HN 0.104 nan 8.230 nan 0.000 0.431 370 L N -0.858 120.242 121.223 -0.205 0.000 2.275 370 L HA -0.169 4.175 4.340 0.007 0.000 0.215 370 L C 2.048 178.847 176.870 -0.118 0.000 1.119 370 L CA 1.033 55.788 54.840 -0.141 0.000 0.790 370 L CB -0.598 41.401 42.059 -0.101 0.000 0.919 370 L HN 0.282 nan 8.230 nan 0.000 0.443 371 K N -0.362 119.966 120.400 -0.119 0.000 2.458 371 K HA -0.002 4.322 4.320 0.007 0.000 0.194 371 K C -0.263 176.291 176.600 -0.077 0.000 1.024 371 K CA -0.060 56.176 56.287 -0.084 0.000 1.108 371 K CB 0.228 32.685 32.500 -0.073 0.000 0.846 371 K HN 0.111 nan 8.250 nan 0.000 0.518 372 D N 1.219 121.549 120.400 -0.118 0.000 2.837 372 D HA -0.197 4.447 4.640 0.007 0.000 0.230 372 D C -0.309 175.964 176.300 -0.044 0.000 1.152 372 D CA 0.797 54.730 54.000 -0.113 0.000 0.736 372 D CB -0.861 39.893 40.800 -0.077 0.000 1.084 372 D HN 0.194 nan 8.370 nan 0.000 0.429 373 I N 0.686 121.246 120.570 -0.015 0.000 2.598 373 I HA -0.069 4.105 4.170 0.007 0.000 0.284 373 I C 1.870 178.055 176.117 0.113 0.000 1.140 373 I CA 0.930 62.264 61.300 0.056 0.000 1.420 373 I CB 0.671 38.689 38.000 0.030 0.000 1.387 373 I HN 0.188 nan 8.210 nan 0.000 0.553 374 K N 4.965 125.434 120.400 0.114 0.000 2.511 374 K HA 0.131 4.455 4.320 0.007 0.000 0.209 374 K C -0.372 176.216 176.600 -0.020 0.000 1.301 374 K CA -0.207 56.105 56.287 0.041 0.000 0.967 374 K CB 0.259 32.705 32.500 -0.090 0.000 1.109 374 K HN 0.260 nan 8.250 nan 0.000 0.561 375 Y N 0.935 121.300 120.300 0.107 0.000 2.320 375 Y HA 0.164 4.718 4.550 0.006 0.000 0.334 375 Y C 1.001 176.934 175.900 0.055 0.000 1.055 375 Y CA -1.311 56.833 58.100 0.072 0.000 1.143 375 Y CB 0.798 39.268 38.460 0.017 0.000 1.193 375 Y HN 0.007 nan 8.280 nan 0.000 0.477 376 Y N 2.104 122.461 120.300 0.094 0.000 2.298 376 Y HA -0.273 4.282 4.550 0.007 0.000 0.287 376 Y C 1.351 177.289 175.900 0.063 0.000 1.164 376 Y CA 1.736 59.867 58.100 0.052 0.000 1.229 376 Y CB -0.067 38.404 38.460 0.018 0.000 0.977 376 Y HN 0.627 nan 8.280 nan 0.000 0.538 377 N N 0.012 118.697 118.700 -0.024 0.000 2.467 377 N HA -0.085 4.659 4.740 0.007 0.000 0.184 377 N C 0.381 175.831 175.510 -0.100 0.000 1.106 377 N CA 0.924 53.912 53.050 -0.103 0.000 0.892 377 N CB -0.006 38.480 38.487 -0.001 0.000 0.969 377 N HN 0.471 nan 8.380 nan 0.000 0.454 378 D N 0.193 120.561 120.400 -0.054 0.000 2.349 378 D HA 0.053 4.697 4.640 0.007 0.000 0.214 378 D C 0.217 176.478 176.300 -0.065 0.000 1.063 378 D CA -0.078 53.902 54.000 -0.033 0.000 0.847 378 D CB 0.446 41.265 40.800 0.032 0.000 0.933 378 D HN 0.101 nan 8.370 nan 0.000 0.513 379 L N 1.695 122.834 121.223 -0.140 0.000 2.290 379 L HA 0.200 4.544 4.340 0.007 0.000 0.284 379 L C 0.504 177.328 176.870 -0.077 0.000 1.078 379 L CA -0.332 54.428 54.840 -0.134 0.000 0.815 379 L CB 0.888 42.827 42.059 -0.200 0.000 1.162 379 L HN -0.136 nan 8.230 nan 0.000 0.435 380 S N 3.769 119.495 115.700 0.044 0.000 2.614 380 S HA 0.239 4.713 4.470 0.007 0.000 0.265 380 S C -0.160 174.572 174.600 0.221 0.000 1.303 380 S CA -0.471 57.808 58.200 0.131 0.000 1.000 380 S CB 0.371 63.670 63.200 0.164 0.000 0.935 380 S HN 0.531 nan 8.310 nan 0.000 0.551 381 Y N 1.104 121.455 120.300 0.086 0.000 2.379 381 Y HA 0.422 4.976 4.550 0.007 0.000 0.337 381 Y C -0.646 175.295 175.900 0.069 0.000 1.238 381 Y CA -0.293 57.845 58.100 0.063 0.000 1.405 381 Y CB 0.398 38.867 38.460 0.015 0.000 1.310 381 Y HN 0.743 nan 8.280 nan 0.000 0.569 382 Y N 6.207 125.806 120.300 -1.169 0.000 2.442 382 Y HA 0.540 5.095 4.550 0.007 0.000 0.330 382 Y C -2.463 172.829 175.900 -1.013 0.000 1.100 382 Y CA -1.356 56.113 58.100 -1.051 0.000 1.034 382 Y CB 1.166 38.828 38.460 -1.332 0.000 1.285 382 Y HN 0.738 nan 8.280 nan 0.000 0.440 383 L N 6.569 126.842 121.223 -1.583 0.000 2.476 383 L HA 0.560 4.904 4.340 0.007 0.000 0.269 383 L C -0.773 175.419 176.870 -1.130 0.000 0.965 383 L CA -0.668 53.530 54.840 -1.069 0.000 0.845 383 L CB 1.634 43.409 42.059 -0.473 0.000 1.259 383 L HN 0.770 nan 8.230 nan 0.000 0.403 384 R N 5.358 125.349 120.500 -0.848 0.000 2.502 384 R HA 0.190 4.534 4.340 0.007 0.000 0.292 384 R C -2.063 174.047 176.300 -0.318 0.000 0.998 384 R CA -0.885 54.967 56.100 -0.413 0.000 1.056 384 R CB 0.318 30.599 30.300 -0.031 0.000 0.939 384 R HN 0.467 nan 8.270 nan 0.000 0.411 385 P HA -0.077 nan 4.420 nan 0.000 0.269 385 P C 0.415 177.618 177.300 -0.162 0.000 1.217 385 P CA 0.219 63.095 63.100 -0.373 0.000 0.783 385 P CB 0.438 31.668 31.700 -0.784 0.000 0.898 386 I N -2.485 118.024 120.570 -0.101 0.000 3.645 386 I HA 0.187 4.362 4.170 0.007 0.000 0.300 386 I C 0.987 177.114 176.117 0.016 0.000 1.260 386 I CA -0.138 61.146 61.300 -0.025 0.000 1.365 386 I CB -0.773 37.211 38.000 -0.027 0.000 1.077 386 I HN 0.029 nan 8.210 nan 0.000 0.439 387 K N 4.018 124.423 120.400 0.009 0.000 2.270 387 K HA 0.428 4.752 4.320 0.007 0.000 0.276 387 K C -2.545 174.148 176.600 0.154 0.000 1.023 387 K CA -1.557 54.764 56.287 0.057 0.000 0.955 387 K CB -1.101 31.422 32.500 0.038 0.000 0.975 387 K HN 0.221 nan 8.250 nan 0.000 0.471 388 P HA 0.179 nan 4.420 nan 0.000 0.282 388 P C 0.138 177.575 177.300 0.230 0.000 1.262 388 P CA -0.449 62.761 63.100 0.183 0.000 0.773 388 P CB 0.576 32.332 31.700 0.093 0.000 0.879 389 F N 3.802 123.870 119.950 0.197 0.000 2.126 389 F HA -0.148 4.382 4.527 0.005 0.000 0.299 389 F C 0.848 176.667 175.800 0.030 0.000 1.096 389 F CA 1.548 59.629 58.000 0.136 0.000 1.255 389 F CB 0.172 39.177 39.000 0.009 0.000 0.997 389 F HN 0.263 nan 8.300 nan 0.000 0.479 390 N N -0.606 118.183 118.700 0.147 0.000 2.432 390 N HA 0.247 4.991 4.740 0.007 0.000 0.292 390 N C -0.456 175.029 175.510 -0.040 0.000 1.193 390 N CA 0.133 53.186 53.050 0.005 0.000 0.878 390 N CB 1.431 39.913 38.487 -0.009 0.000 1.252 390 N HN 0.010 nan 8.380 nan 0.000 0.520 391 T N -3.292 111.214 114.554 -0.079 0.000 2.944 391 T HA 0.255 4.609 4.350 0.007 0.000 0.284 391 T C 1.147 175.778 174.700 -0.115 0.000 1.010 391 T CA -0.443 61.610 62.100 -0.078 0.000 1.025 391 T CB 0.909 69.733 68.868 -0.074 0.000 1.079 391 T HN 0.316 nan 8.240 nan 0.000 0.516 392 T N 0.540 115.031 114.554 -0.105 0.000 2.822 392 T HA -0.103 4.251 4.350 0.007 0.000 0.270 392 T C 1.646 176.237 174.700 -0.181 0.000 1.064 392 T CA 1.813 63.828 62.100 -0.142 0.000 1.131 392 T CB -0.349 68.466 68.868 -0.088 0.000 0.858 392 T HN 0.784 nan 8.240 nan 0.000 0.483 393 E N 0.963 121.081 120.200 -0.137 0.000 2.230 393 E HA -0.058 4.296 4.350 0.007 0.000 0.192 393 E C 1.806 178.310 176.600 -0.161 0.000 0.987 393 E CA 0.664 56.983 56.400 -0.134 0.000 0.841 393 E CB -0.192 29.456 29.700 -0.087 0.000 0.783 393 E HN 0.353 nan 8.360 nan 0.000 0.481 394 D N -0.051 120.253 120.400 -0.160 0.000 2.144 394 D HA -0.097 4.547 4.640 0.007 0.000 0.200 394 D C 1.974 178.124 176.300 -0.250 0.000 0.978 394 D CA 0.812 54.717 54.000 -0.159 0.000 0.833 394 D CB 0.004 40.731 40.800 -0.122 0.000 0.961 394 D HN 0.302 nan 8.370 nan 0.000 0.470 395 I N 0.865 121.229 120.570 -0.344 0.000 2.142 395 I HA -0.245 3.930 4.170 0.007 0.000 0.240 395 I C 2.391 178.086 176.117 -0.703 0.000 1.078 395 I CA 0.802 61.757 61.300 -0.575 0.000 1.343 395 I CB -0.235 37.360 38.000 -0.674 0.000 1.046 395 I HN -0.061 nan 8.210 nan 0.000 0.405 396 L N 0.743 121.618 121.223 -0.579 0.000 2.349 396 L HA -0.191 4.153 4.340 0.007 0.000 0.220 396 L C 1.713 178.426 176.870 -0.261 0.000 1.130 396 L CA 0.835 55.406 54.840 -0.449 0.000 0.791 396 L CB -0.643 41.269 42.059 -0.246 0.000 0.918 396 L HN 0.356 nan 8.230 nan 0.000 0.444 397 N N -0.171 118.391 118.700 -0.231 0.000 2.422 397 N HA 0.011 4.756 4.740 0.007 0.000 0.181 397 N C 0.199 175.626 175.510 -0.138 0.000 1.080 397 N CA 0.446 53.414 53.050 -0.136 0.000 0.893 397 N CB 0.199 38.626 38.487 -0.099 0.000 0.973 397 N HN 0.301 nan 8.380 nan 0.000 0.456 398 K N 2.142 122.392 120.400 -0.250 0.000 2.339 398 K HA 0.072 4.396 4.320 0.007 0.000 0.286 398 K C 0.893 177.364 176.600 -0.215 0.000 1.050 398 K CA -0.271 55.841 56.287 -0.291 0.000 0.956 398 K CB 0.522 32.644 32.500 -0.629 0.000 0.990 398 K HN 0.126 nan 8.250 nan 0.000 0.475 399 N N 2.803 121.493 118.700 -0.017 0.000 2.515 399 N HA -0.150 4.595 4.740 0.007 0.000 0.191 399 N C 0.253 175.871 175.510 0.181 0.000 1.182 399 N CA 0.607 53.712 53.050 0.093 0.000 0.879 399 N CB -0.038 38.537 38.487 0.147 0.000 0.984 399 N HN 0.705 nan 8.380 nan 0.000 0.453 400 Y N -4.209 116.170 120.300 0.132 0.000 2.682 400 Y HA 0.413 4.966 4.550 0.006 0.000 0.251 400 Y C 1.331 177.302 175.900 0.120 0.000 1.172 400 Y CA -1.397 56.775 58.100 0.119 0.000 1.186 400 Y CB -0.662 37.905 38.460 0.179 0.000 1.216 400 Y HN -0.148 nan 8.280 nan 0.000 0.540 401 F N 2.682 122.405 119.950 -0.378 0.000 2.069 401 F HA -0.203 4.328 4.527 0.006 0.000 0.298 401 F C 2.590 178.318 175.800 -0.119 0.000 1.113 401 F CA 2.068 59.846 58.000 -0.371 0.000 1.214 401 F CB -0.758 37.909 39.000 -0.554 0.000 0.978 401 F HN 0.242 nan 8.300 nan 0.000 0.474 402 S N -1.050 114.490 115.700 -0.268 0.000 2.400 402 S HA -0.180 4.294 4.470 0.007 0.000 0.232 402 S C 2.119 176.730 174.600 0.019 0.000 1.025 402 S CA 1.511 59.659 58.200 -0.086 0.000 0.993 402 S CB -0.912 62.451 63.200 0.272 0.000 0.808 402 S HN 0.388 nan 8.310 nan 0.000 0.478 403 S N 0.304 116.029 115.700 0.041 0.000 2.377 403 S HA 0.043 4.517 4.470 0.007 0.000 0.223 403 S C 1.161 175.808 174.600 0.079 0.000 1.030 403 S CA 0.677 58.903 58.200 0.043 0.000 0.970 403 S CB -0.575 62.633 63.200 0.014 0.000 0.830 403 S HN 0.827 nan 8.310 nan 0.000 0.473 404 W N 2.212 123.474 121.300 -0.064 0.000 2.363 404 W HA -0.100 4.565 4.660 0.007 0.000 0.296 404 W C 1.708 178.153 176.519 -0.124 0.000 1.212 404 W CA 0.770 58.085 57.345 -0.050 0.000 1.260 404 W CB -0.368 29.111 29.460 0.033 0.000 1.131 404 W HN 0.220 nan 8.180 nan 0.000 0.530 405 L N 0.836 122.030 121.223 -0.048 0.000 2.131 405 L HA -0.195 4.149 4.340 0.007 0.000 0.210 405 L C 2.154 178.728 176.870 -0.494 0.000 1.092 405 L CA 1.671 56.277 54.840 -0.391 0.000 0.759 405 L CB -0.942 40.752 42.059 -0.610 0.000 0.903 405 L HN 0.030 nan 8.230 nan 0.000 0.435 406 I N -0.673 119.783 120.570 -0.191 0.000 2.439 406 I HA -0.110 4.064 4.170 0.007 0.000 0.251 406 I C 2.433 178.596 176.117 0.076 0.000 1.139 406 I CA 1.285 62.590 61.300 0.010 0.000 1.438 406 I CB -2.036 36.014 38.000 0.083 0.000 1.085 406 I HN 0.357 nan 8.210 nan 0.000 0.427 407 G N -0.138 108.584 108.800 -0.129 0.000 2.421 407 G HA2 -0.267 3.697 3.960 0.007 0.000 0.217 407 G HA3 -0.267 3.697 3.960 0.007 0.000 0.217 407 G C 1.648 176.282 174.900 -0.443 0.000 1.143 407 G CA 0.073 44.828 45.100 -0.574 0.000 0.784 407 G HN 0.287 nan 8.290 nan 0.000 0.541 408 F N 0.763 120.305 119.950 -0.680 0.000 2.163 408 F HA 0.227 4.759 4.527 0.008 0.000 0.297 408 F C 2.253 177.995 175.800 -0.098 0.000 1.094 408 F CA 0.680 58.319 58.000 -0.603 0.000 1.290 408 F CB -0.227 38.141 39.000 -1.054 0.000 1.017 408 F HN 0.162 nan 8.300 nan 0.000 0.483 409 F N 0.373 120.233 119.950 -0.149 0.000 2.171 409 F HA -0.206 4.326 4.527 0.008 0.000 0.300 409 F C 2.451 178.171 175.800 -0.134 0.000 1.090 409 F CA 0.857 58.794 58.000 -0.104 0.000 1.293 409 F CB -0.375 38.702 39.000 0.128 0.000 1.013 409 F HN 0.053 nan 8.300 nan 0.000 0.486 410 E N 0.983 121.244 120.200 0.103 0.000 2.118 410 E HA -0.223 4.131 4.350 0.007 0.000 0.195 410 E C 1.922 178.494 176.600 -0.047 0.000 0.992 410 E CA 1.552 57.987 56.400 0.059 0.000 0.804 410 E CB -0.086 29.650 29.700 0.061 0.000 0.741 410 E HN 0.297 nan 8.360 nan 0.000 0.458 411 A N -0.598 122.116 122.820 -0.177 0.000 1.997 411 A HA 0.098 4.422 4.320 0.007 0.000 0.212 411 A C 1.535 178.960 177.584 -0.265 0.000 1.178 411 A CA 0.627 52.537 52.037 -0.211 0.000 0.698 411 A CB 0.254 19.101 19.000 -0.254 0.000 0.842 411 A HN -0.001 nan 8.150 nan 0.000 0.458 412 K N 0.235 120.365 120.400 -0.450 0.000 2.447 412 K HA 0.170 4.495 4.320 0.007 0.000 0.205 412 K C 0.267 176.615 176.600 -0.420 0.000 1.059 412 K CA 0.500 56.499 56.287 -0.480 0.000 1.065 412 K CB 0.550 32.553 32.500 -0.828 0.000 0.885 412 K HN 0.503 nan 8.250 nan 0.000 0.545 413 S N -0.332 115.132 115.700 -0.392 0.000 2.651 413 S HA 0.534 5.008 4.470 0.007 0.000 0.291 413 S C -0.207 174.058 174.600 -0.558 0.000 1.141 413 S CA -0.677 57.142 58.200 -0.634 0.000 1.027 413 S CB 2.020 64.733 63.200 -0.812 0.000 1.043 413 S HN 0.200 nan 8.310 nan 0.000 0.530 414 C N 2.865 121.694 119.300 -0.784 0.000 2.608 414 C HA 0.756 5.220 4.460 0.007 0.000 0.325 414 C C -1.705 172.910 174.990 -0.625 0.000 1.147 414 C CA -0.885 57.833 59.018 -0.500 0.000 1.359 414 C CB -0.398 27.165 27.740 -0.296 0.000 1.912 414 C HN 0.833 nan 8.230 nan 0.000 0.466 415 F N 4.712 124.560 119.950 -0.169 0.000 2.411 415 F HA 0.626 5.157 4.527 0.007 0.000 0.352 415 F C 0.697 176.477 175.800 -0.034 0.000 1.123 415 F CA -0.035 57.792 58.000 -0.288 0.000 1.044 415 F CB 1.824 40.522 39.000 -0.504 0.000 1.135 415 F HN 0.693 nan 8.300 nan 0.000 0.461 416 S N 3.863 119.724 115.700 0.268 0.000 2.546 416 S HA 0.782 5.256 4.470 0.007 0.000 0.274 416 S C -1.419 173.465 174.600 0.473 0.000 1.121 416 S CA -0.840 57.582 58.200 0.369 0.000 0.887 416 S CB 2.034 65.393 63.200 0.264 0.000 1.094 416 S HN 0.357 nan 8.310 nan 0.000 0.474 417 I N 3.419 124.195 120.570 0.343 0.000 2.410 417 I HA 0.445 4.619 4.170 0.007 0.000 0.286 417 I C -1.196 175.031 176.117 0.183 0.000 1.009 417 I CA -0.625 60.757 61.300 0.136 0.000 1.111 417 I CB 0.859 38.858 38.000 -0.000 0.000 1.262 417 I HN 0.922 nan 8.210 nan 0.000 0.443 418 Y N 3.670 124.005 120.300 0.058 0.000 2.570 418 Y HA 0.817 5.371 4.550 0.007 0.000 0.345 418 Y C 0.349 176.273 175.900 0.041 0.000 1.014 418 Y CA -1.414 56.714 58.100 0.045 0.000 1.063 418 Y CB 0.098 38.585 38.460 0.045 0.000 1.272 418 Y HN 0.502 nan 8.280 nan 0.000 0.477 427 T N 0.488 114.923 114.554 -0.197 0.000 2.900 427 T HA 0.698 5.053 4.350 0.007 0.000 0.303 427 T C -1.567 172.899 174.700 -0.390 0.000 1.142 427 T CA -0.744 61.241 62.100 -0.192 0.000 1.007 427 T CB 1.857 70.538 68.868 -0.312 0.000 1.156 427 T HN 0.635 nan 8.240 nan 0.000 0.490 428 A N 1.889 124.568 122.820 -0.235 0.000 2.342 428 A HA 0.898 5.223 4.320 0.007 0.000 0.323 428 A C -0.162 177.486 177.584 0.106 0.000 1.125 428 A CA -0.693 51.246 52.037 -0.163 0.000 0.785 428 A CB 0.998 19.669 19.000 -0.549 0.000 1.221 428 A HN 1.005 nan 8.150 nan 0.000 0.463 429 S N 0.733 116.605 115.700 0.286 0.000 2.569 429 S HA 0.802 5.276 4.470 0.007 0.000 0.280 429 S C -1.140 173.563 174.600 0.171 0.000 1.111 429 S CA -0.551 57.800 58.200 0.252 0.000 0.887 429 S CB 1.451 64.834 63.200 0.306 0.000 1.095 429 S HN 1.208 nan 8.310 nan 0.000 0.476 430 F N 2.036 121.928 119.950 -0.097 0.000 2.493 430 F HA 0.654 5.185 4.527 0.007 0.000 0.329 430 F C -0.475 175.161 175.800 -0.274 0.000 1.126 430 F CA -0.643 57.169 58.000 -0.312 0.000 0.937 430 F CB 1.577 40.393 39.000 -0.307 0.000 1.146 430 F HN 0.946 nan 8.300 nan 0.000 0.442 431 E N 4.566 124.159 120.200 -1.013 0.000 2.343 431 E HA 0.719 5.073 4.350 0.007 0.000 0.270 431 E C -2.102 173.924 176.600 -0.957 0.000 0.895 431 E CA -1.082 54.865 56.400 -0.755 0.000 0.767 431 E CB 2.492 31.959 29.700 -0.388 0.000 1.248 431 E HN 0.362 nan 8.360 nan 0.000 0.440 432 V N 2.111 121.697 119.914 -0.546 0.000 2.447 432 V HA 0.251 4.375 4.120 0.007 0.000 0.292 432 V C -0.012 176.019 176.094 -0.105 0.000 1.021 432 V CA -0.767 61.331 62.300 -0.338 0.000 0.850 432 V CB 1.248 33.028 31.823 -0.071 0.000 1.005 432 V HN 0.799 nan 8.190 nan 0.000 0.426 436 N N 1.570 120.329 118.700 0.098 0.000 2.614 436 N HA -0.214 4.530 4.740 0.007 0.000 0.276 436 N C -1.312 174.247 175.510 0.082 0.000 1.119 436 N CA 1.089 54.180 53.050 0.069 0.000 0.742 436 N CB -0.502 38.017 38.487 0.054 0.000 0.900 436 N HN 0.499 nan 8.380 nan 0.000 0.549 443 A N 0.754 123.598 122.820 0.041 0.000 1.930 443 A HA -0.076 4.248 4.320 0.007 0.000 0.217 443 A C 1.947 179.654 177.584 0.205 0.000 1.175 443 A CA 1.714 53.733 52.037 -0.030 0.000 0.627 443 A CB -0.414 18.393 19.000 -0.322 0.000 0.815 443 A HN 0.357 nan 8.150 nan 0.000 0.443 444 I N -0.661 120.103 120.570 0.323 0.000 2.202 444 I HA -0.241 3.933 4.170 0.007 0.000 0.242 444 I C 2.535 178.823 176.117 0.286 0.000 1.091 444 I CA 1.773 63.313 61.300 0.401 0.000 1.368 444 I CB -0.268 37.985 38.000 0.421 0.000 1.058 444 I HN 0.372 nan 8.210 nan 0.000 0.410 445 K N 0.567 121.102 120.400 0.225 0.000 2.063 445 K HA -0.239 4.085 4.320 0.007 0.000 0.208 445 K C 2.352 179.028 176.600 0.126 0.000 1.048 445 K CA 2.019 58.401 56.287 0.158 0.000 0.928 445 K CB -0.111 32.476 32.500 0.145 0.000 0.713 445 K HN 0.159 nan 8.250 nan 0.000 0.442 446 S N -0.439 115.341 115.700 0.134 0.000 2.338 446 S HA -0.193 4.281 4.470 0.007 0.000 0.218 446 S C 1.896 176.570 174.600 0.124 0.000 1.032 446 S CA 1.098 59.360 58.200 0.104 0.000 0.999 446 S CB -0.647 62.603 63.200 0.084 0.000 0.905 446 S HN 0.511 nan 8.310 nan 0.000 0.439 447 Y N 1.731 122.070 120.300 0.065 0.000 2.181 447 Y HA -0.051 4.504 4.550 0.007 0.000 0.284 447 Y C 1.713 177.602 175.900 -0.019 0.000 1.179 447 Y CA 1.766 59.906 58.100 0.068 0.000 1.179 447 Y CB -0.189 38.414 38.460 0.240 0.000 0.973 447 Y HN 0.294 nan 8.280 nan 0.000 0.519 448 L N 0.024 121.241 121.223 -0.011 0.000 2.607 448 L HA 0.062 4.406 4.340 0.007 0.000 0.228 448 L C 0.466 177.294 176.870 -0.070 0.000 1.123 448 L CA 0.221 54.979 54.840 -0.135 0.000 0.890 448 L CB -0.240 41.776 42.059 -0.072 0.000 1.103 448 L HN 0.028 nan 8.230 nan 0.000 0.468 449 K N 1.290 121.672 120.400 -0.029 0.000 3.257 449 K HA -0.166 4.158 4.320 0.007 0.000 0.270 449 K C -0.326 176.276 176.600 0.003 0.000 0.984 449 K CA 0.483 56.763 56.287 -0.012 0.000 0.739 449 K CB -1.512 30.968 32.500 -0.033 0.000 1.351 449 K HN 0.302 nan 8.250 nan 0.000 0.463 450 I N 1.308 121.893 120.570 0.025 0.000 2.315 450 I HA 0.060 4.235 4.170 0.007 0.000 0.291 450 I C 1.274 177.403 176.117 0.021 0.000 1.006 450 I CA -0.474 60.842 61.300 0.028 0.000 1.265 450 I CB 0.981 39.013 38.000 0.053 0.000 1.387 450 I HN 0.270 nan 8.210 nan 0.000 0.475 451 N N 4.321 123.028 118.700 0.012 0.000 2.499 451 N HA 0.003 4.747 4.740 0.007 0.000 0.182 451 N C 0.401 175.911 175.510 0.000 0.000 1.034 451 N CA 0.657 53.712 53.050 0.009 0.000 0.882 451 N CB 0.059 38.551 38.487 0.008 0.000 1.125 451 N HN 0.534 nan 8.380 nan 0.000 0.436 452 N N 2.161 120.859 118.700 -0.004 0.000 2.466 452 N HA 0.009 4.753 4.740 0.007 0.000 0.251 452 N C -0.557 174.936 175.510 -0.029 0.000 1.164 452 N CA -0.216 52.828 53.050 -0.010 0.000 0.888 452 N CB -0.290 38.196 38.487 -0.003 0.000 1.177 452 N HN 0.299 nan 8.380 nan 0.000 0.498 453 N N 1.656 120.316 118.700 -0.066 0.000 2.458 453 N HA 0.101 4.845 4.740 0.007 0.000 0.270 453 N C -0.319 175.057 175.510 -0.224 0.000 1.102 453 N CA -0.411 52.546 53.050 -0.156 0.000 0.967 453 N CB 1.300 39.649 38.487 -0.230 0.000 1.078 453 N HN 0.247 nan 8.380 nan 0.000 0.471 454 I N -1.033 119.414 120.570 -0.204 0.000 2.404 454 I HA 0.453 4.627 4.170 0.007 0.000 0.293 454 I C -0.865 175.137 176.117 -0.191 0.000 0.992 454 I CA -1.090 60.126 61.300 -0.140 0.000 1.149 454 I CB 0.768 38.745 38.000 -0.038 0.000 1.315 454 I HN 0.264 nan 8.210 nan 0.000 0.446 458 E N 1.192 121.326 120.200 -0.110 0.000 2.042 458 E HA 0.316 4.670 4.350 0.007 0.000 0.260 458 E C -0.624 175.869 176.600 -0.179 0.000 0.975 458 E CA -0.601 55.627 56.400 -0.287 0.000 0.799 458 E CB 0.013 29.555 29.700 -0.264 0.000 1.131 458 E HN 0.195 nan 8.360 nan 0.000 0.423 459 F N 1.464 121.417 119.950 0.005 0.000 3.030 459 F HA -0.233 4.298 4.527 0.007 0.000 0.309 459 F C 0.071 175.877 175.800 0.010 0.000 0.941 459 F CA 0.445 58.448 58.000 0.006 0.000 1.082 459 F CB -2.829 36.173 39.000 0.003 0.000 1.113 459 F HN 0.731 nan 8.300 nan 0.000 0.716 460 N N -0.975 117.809 118.700 0.140 0.000 2.714 460 N HA -0.277 4.467 4.740 0.007 0.000 0.250 460 N C -0.020 175.543 175.510 0.089 0.000 1.117 460 N CA 1.019 54.125 53.050 0.094 0.000 0.719 460 N CB -0.763 37.779 38.487 0.091 0.000 1.081 460 N HN 0.631 nan 8.380 nan 0.000 0.557 461 N N 0.789 119.541 118.700 0.087 0.000 3.301 461 N HA 0.084 4.828 4.740 0.007 0.000 0.289 461 N C -0.798 174.739 175.510 0.045 0.000 1.343 461 N CA -0.000 53.093 53.050 0.072 0.000 1.136 461 N CB 0.035 38.571 38.487 0.083 0.000 1.402 461 N HN 0.328 nan 8.380 nan 0.000 0.516 462 S N 1.236 116.970 115.700 0.056 0.000 2.525 462 S HA 0.187 4.661 4.470 0.007 0.000 0.285 462 S C 0.240 174.888 174.600 0.080 0.000 1.283 462 S CA -0.155 58.084 58.200 0.065 0.000 1.072 462 S CB 0.771 64.011 63.200 0.066 0.000 0.867 462 S HN 0.562 nan 8.310 nan 0.000 0.492 466 T N 0.499 115.053 114.554 -0.001 0.000 2.942 466 T HA 0.602 4.956 4.350 0.007 0.000 0.327 466 T C -0.800 173.963 174.700 0.105 0.000 1.360 466 T CA -0.617 61.508 62.100 0.042 0.000 1.055 466 T CB 1.218 70.118 68.868 0.053 0.000 1.261 466 T HN 0.874 nan 8.240 nan 0.000 0.485 467 K N 0.771 121.237 120.400 0.109 0.000 2.562 467 K HA 0.306 4.630 4.320 0.007 0.000 0.218 467 K C 0.577 177.277 176.600 0.167 0.000 1.374 467 K CA -0.308 56.073 56.287 0.156 0.000 0.996 467 K CB 0.292 32.884 32.500 0.154 0.000 1.127 467 K HN 0.530 nan 8.250 nan 0.000 0.603 468 S N 1.128 116.882 115.700 0.089 0.000 2.558 468 S HA 0.083 4.557 4.470 0.007 0.000 0.287 468 S C 1.339 175.967 174.600 0.047 0.000 1.321 468 S CA -0.487 57.728 58.200 0.026 0.000 1.048 468 S CB 0.276 63.467 63.200 -0.016 0.000 0.844 468 S HN 0.258 nan 8.310 nan 0.000 0.512 469 I N 1.511 122.015 120.570 -0.110 0.000 2.286 469 I HA -0.184 3.990 4.170 0.007 0.000 0.248 469 I C 2.774 178.721 176.117 -0.284 0.000 1.115 469 I CA 1.335 62.511 61.300 -0.207 0.000 1.392 469 I CB -0.514 37.083 38.000 -0.671 0.000 1.065 469 I HN 0.804 nan 8.210 nan 0.000 0.418 470 N N 0.778 119.296 118.700 -0.303 0.000 2.216 470 N HA -0.174 4.570 4.740 0.007 0.000 0.183 470 N C 1.369 176.843 175.510 -0.060 0.000 1.017 470 N CA 1.259 54.230 53.050 -0.132 0.000 0.861 470 N CB 0.077 38.545 38.487 -0.031 0.000 0.986 470 N HN 0.219 nan 8.380 nan 0.000 0.428 471 D N 1.118 121.500 120.400 -0.031 0.000 2.123 471 D HA -0.104 4.541 4.640 0.007 0.000 0.196 471 D C 2.015 178.319 176.300 0.007 0.000 0.992 471 D CA 0.537 54.538 54.000 0.001 0.000 0.833 471 D CB -0.163 40.654 40.800 0.030 0.000 0.954 471 D HN 0.268 nan 8.370 nan 0.000 0.455 472 I N 1.020 121.620 120.570 0.050 0.000 2.226 472 I HA -0.215 3.959 4.170 0.007 0.000 0.245 472 I C 2.265 178.385 176.117 0.005 0.000 1.100 472 I CA 1.048 62.411 61.300 0.105 0.000 1.374 472 I CB -0.876 37.265 38.000 0.236 0.000 1.057 472 I HN 0.107 nan 8.210 nan 0.000 0.413 473 K N 1.115 121.385 120.400 -0.216 0.000 2.063 473 K HA -0.226 4.098 4.320 0.007 0.000 0.208 473 K C 1.821 178.274 176.600 -0.245 0.000 1.048 473 K CA 1.867 57.759 56.287 -0.659 0.000 0.928 473 K CB -0.035 31.957 32.500 -0.846 0.000 0.713 473 K HN 0.215 nan 8.250 nan 0.000 0.442 474 N N 0.496 119.126 118.700 -0.117 0.000 2.120 474 N HA -0.140 4.604 4.740 0.007 0.000 0.188 474 N C 1.741 177.265 175.510 0.023 0.000 1.024 474 N CA 1.242 54.271 53.050 -0.035 0.000 0.852 474 N CB -0.325 38.144 38.487 -0.032 0.000 1.003 474 N HN -0.011 nan 8.380 nan 0.000 0.424 475 V N 0.496 120.397 119.914 -0.021 0.000 2.270 475 V HA -0.095 4.029 4.120 0.007 0.000 0.245 475 V C 1.380 177.517 176.094 0.071 0.000 1.043 475 V CA 0.809 63.067 62.300 -0.070 0.000 1.014 475 V CB -0.312 31.254 31.823 -0.429 0.000 0.645 475 V HN 0.027 nan 8.190 nan 0.000 0.447 479 I N 1.503 122.019 120.570 -0.090 0.000 2.179 479 I HA -0.245 3.929 4.170 0.007 0.000 0.242 479 I C 2.062 178.092 176.117 -0.146 0.000 1.088 479 I CA 2.171 63.305 61.300 -0.277 0.000 1.357 479 I CB -0.474 37.298 38.000 -0.380 0.000 1.051 479 I HN 0.401 nan 8.210 nan 0.000 0.409 480 N N 1.202 119.896 118.700 -0.011 0.000 2.188 480 N HA -0.173 4.571 4.740 0.007 0.000 0.184 480 N C 1.409 176.992 175.510 0.122 0.000 1.018 480 N CA 1.401 54.544 53.050 0.155 0.000 0.858 480 N CB -0.034 38.558 38.487 0.175 0.000 0.989 480 N HN 0.192 nan 8.380 nan 0.000 0.426 481 N N 0.168 118.888 118.700 0.035 0.000 2.461 481 N HA -0.052 4.693 4.740 0.007 0.000 0.188 481 N C -0.409 175.069 175.510 -0.054 0.000 1.134 481 N CA 0.159 53.216 53.050 0.012 0.000 0.878 481 N CB -0.454 38.056 38.487 0.039 0.000 0.972 481 N HN 0.288 nan 8.380 nan 0.000 0.456 482 N N 2.171 120.781 118.700 -0.151 0.000 2.488 482 N HA 0.104 4.848 4.740 0.007 0.000 0.274 482 N C -1.521 173.903 175.510 -0.144 0.000 1.111 482 N CA -1.446 51.479 53.050 -0.208 0.000 0.974 482 N CB 1.694 39.918 38.487 -0.438 0.000 1.089 482 N HN 0.008 nan 8.380 nan 0.000 0.465 483 P HA 0.009 nan 4.420 nan 0.000 0.229 483 P C 0.304 177.499 177.300 -0.175 0.000 1.160 483 P CA 0.548 63.571 63.100 -0.129 0.000 0.777 483 P CB 0.583 32.228 31.700 -0.092 0.000 0.814 484 I N 1.392 121.856 120.570 -0.177 0.000 2.371 484 I HA 0.173 4.347 4.170 0.007 0.000 0.290 484 I C 0.879 176.854 176.117 -0.236 0.000 1.028 484 I CA -0.346 60.823 61.300 -0.218 0.000 1.345 484 I CB 0.602 38.506 38.000 -0.160 0.000 1.407 484 I HN -0.074 nan 8.210 nan 0.000 0.501 485 K N 5.895 126.105 120.400 -0.316 0.000 2.295 485 K HA 0.607 4.931 4.320 0.007 0.000 0.239 485 K C -0.709 175.769 176.600 -0.204 0.000 0.991 485 K CA -1.018 55.115 56.287 -0.257 0.000 0.845 485 K CB 2.201 34.454 32.500 -0.412 0.000 1.197 485 K HN 0.342 nan 8.250 nan 0.000 0.441 486 L N 2.735 123.971 121.223 0.022 0.000 2.453 486 L HA 0.065 4.409 4.340 0.007 0.000 0.272 486 L C 0.958 177.843 176.870 0.025 0.000 1.182 486 L CA 0.112 55.013 54.840 0.101 0.000 0.858 486 L CB 0.147 42.307 42.059 0.168 0.000 1.120 486 L HN 0.529 nan 8.230 nan 0.000 0.474 487 L N 2.036 123.285 121.223 0.044 0.000 2.685 487 L HA 0.292 4.636 4.340 0.007 0.000 0.235 487 L C 1.213 178.122 176.870 0.065 0.000 1.070 487 L CA 0.119 54.965 54.840 0.009 0.000 0.888 487 L CB 0.114 42.152 42.059 -0.035 0.000 1.203 487 L HN 0.750 nan 8.230 nan 0.000 0.499 488 G N -1.441 107.423 108.800 0.108 0.000 2.940 488 G HA2 0.017 3.981 3.960 0.007 0.000 0.164 488 G HA3 0.017 3.981 3.960 0.007 0.000 0.164 488 G C 0.286 175.278 174.900 0.154 0.000 1.326 488 G CA -0.168 45.009 45.100 0.129 0.000 1.020 488 G HN -0.020 nan 8.290 nan 0.000 0.586 489 Y N 0.688 121.036 120.300 0.080 0.000 2.193 489 Y HA -0.193 4.361 4.550 0.007 0.000 0.285 489 Y C 2.723 178.689 175.900 0.110 0.000 1.166 489 Y CA 2.568 60.718 58.100 0.084 0.000 1.181 489 Y CB -0.051 38.453 38.460 0.073 0.000 0.976 489 Y HN 0.363 nan 8.280 nan 0.000 0.520 490 K N 1.242 121.626 120.400 -0.026 0.000 2.218 490 K HA -0.235 4.089 4.320 0.007 0.000 0.205 490 K C 2.129 178.725 176.600 -0.005 0.000 1.046 490 K CA 1.864 58.131 56.287 -0.034 0.000 0.933 490 K CB -0.412 32.157 32.500 0.114 0.000 0.728 490 K HN 0.498 nan 8.250 nan 0.000 0.454 491 K N -0.353 120.065 120.400 0.030 0.000 2.103 491 K HA -0.099 4.225 4.320 0.007 0.000 0.204 491 K C 1.919 178.547 176.600 0.046 0.000 1.052 491 K CA 1.061 57.413 56.287 0.109 0.000 0.945 491 K CB -0.166 32.428 32.500 0.156 0.000 0.722 491 K HN 0.149 nan 8.250 nan 0.000 0.443 492 L N 1.799 122.981 121.223 -0.068 0.000 2.093 492 L HA -0.125 4.220 4.340 0.007 0.000 0.208 492 L C 2.448 179.209 176.870 -0.183 0.000 1.085 492 L CA 1.671 56.453 54.840 -0.096 0.000 0.755 492 L CB -0.568 41.457 42.059 -0.057 0.000 0.904 492 L HN 0.311 nan 8.230 nan 0.000 0.435 493 Q N -1.794 117.792 119.800 -0.357 0.000 2.084 493 Q HA -0.286 4.058 4.340 0.007 0.000 0.202 493 Q C 2.273 178.192 176.000 -0.135 0.000 0.978 493 Q CA 2.061 57.722 55.803 -0.237 0.000 0.844 493 Q CB -0.397 28.195 28.738 -0.244 0.000 0.898 493 Q HN 0.649 nan 8.270 nan 0.000 0.426 494 Y N 0.842 120.907 120.300 -0.393 0.000 2.145 494 Y HA -0.209 4.345 4.550 0.008 0.000 0.286 494 Y C 1.743 177.408 175.900 -0.391 0.000 1.145 494 Y CA 1.650 59.294 58.100 -0.759 0.000 1.148 494 Y CB -0.334 37.639 38.460 -0.812 0.000 0.981 494 Y HN 0.096 nan 8.280 nan 0.000 0.507 495 L N -0.500 120.505 121.223 -0.363 0.000 2.141 495 L HA -0.217 4.127 4.340 0.007 0.000 0.209 495 L C 2.432 179.144 176.870 -0.264 0.000 1.094 495 L CA 1.033 55.659 54.840 -0.356 0.000 0.763 495 L CB -0.539 41.453 42.059 -0.112 0.000 0.908 495 L HN 0.292 nan 8.230 nan 0.000 0.437 496 L N -1.515 119.610 121.223 -0.164 0.000 2.156 496 L HA -0.200 4.144 4.340 0.007 0.000 0.208 496 L C 2.506 179.315 176.870 -0.102 0.000 1.095 496 L CA 0.918 55.699 54.840 -0.099 0.000 0.770 496 L CB -0.423 41.618 42.059 -0.031 0.000 0.914 496 L HN 0.184 nan 8.230 nan 0.000 0.439 497 F N 0.849 120.631 119.950 -0.280 0.000 2.102 497 F HA -0.235 4.296 4.527 0.007 0.000 0.298 497 F C 2.177 177.794 175.800 -0.305 0.000 1.105 497 F CA 1.591 59.439 58.000 -0.254 0.000 1.239 497 F CB -0.175 38.643 39.000 -0.302 0.000 0.991 497 F HN -0.130 nan 8.300 nan 0.000 0.474 498 L N -0.019 120.956 121.223 -0.414 0.000 2.046 498 L HA -0.241 4.103 4.340 0.007 0.000 0.208 498 L C 2.705 179.354 176.870 -0.367 0.000 1.077 498 L CA 1.741 56.304 54.840 -0.462 0.000 0.747 498 L CB -1.125 40.636 42.059 -0.498 0.000 0.896 498 L HN 0.071 nan 8.230 nan 0.000 0.432 499 K N 0.004 120.231 120.400 -0.287 0.000 2.063 499 K HA -0.217 4.108 4.320 0.007 0.000 0.208 499 K C 1.610 178.082 176.600 -0.213 0.000 1.048 499 K CA 2.054 58.217 56.287 -0.207 0.000 0.928 499 K CB -0.469 31.942 32.500 -0.149 0.000 0.713 499 K HN 0.417 nan 8.250 nan 0.000 0.442 500 D N 0.012 120.260 120.400 -0.254 0.000 2.091 500 D HA -0.050 4.594 4.640 0.007 0.000 0.199 500 D C 1.948 178.061 176.300 -0.312 0.000 0.980 500 D CA 1.337 55.189 54.000 -0.248 0.000 0.831 500 D CB -0.546 40.109 40.800 -0.242 0.000 0.987 500 D HN 0.244 nan 8.370 nan 0.000 0.460 501 L N 1.198 122.121 121.223 -0.500 0.000 2.137 501 L HA -0.184 4.160 4.340 0.007 0.000 0.213 501 L C 2.082 178.794 176.870 -0.263 0.000 1.085 501 L CA 1.578 56.120 54.840 -0.497 0.000 0.760 501 L CB -0.095 41.549 42.059 -0.691 0.000 0.893 501 L HN -0.063 nan 8.230 nan 0.000 0.434 502 R N -1.392 118.961 120.500 -0.246 0.000 2.189 502 R HA -0.096 4.248 4.340 0.007 0.000 0.223 502 R C 1.990 178.219 176.300 -0.119 0.000 1.092 502 R CA 1.572 57.564 56.100 -0.179 0.000 0.989 502 R CB -0.596 29.600 30.300 -0.173 0.000 0.876 502 R HN 0.639 nan 8.270 nan 0.000 0.457 503 T N -1.711 112.775 114.554 -0.114 0.000 3.051 503 T HA 0.161 4.515 4.350 0.007 0.000 0.255 503 T C 1.016 175.690 174.700 -0.043 0.000 1.085 503 T CA 0.013 62.068 62.100 -0.075 0.000 1.109 503 T CB 0.024 68.847 68.868 -0.074 0.000 0.921 503 T HN -0.017 nan 8.240 nan 0.000 0.488 504 I N 3.276 123.828 120.570 -0.031 0.000 2.421 504 I HA 0.107 4.281 4.170 0.007 0.000 0.291 504 I C 1.670 177.833 176.117 0.076 0.000 1.089 504 I CA -0.437 60.892 61.300 0.049 0.000 1.354 504 I CB 0.741 38.830 38.000 0.148 0.000 1.413 504 I HN 0.126 nan 8.210 nan 0.000 0.513 505 T N 5.844 120.415 114.554 0.028 0.000 2.565 505 T HA -0.278 4.076 4.350 0.007 0.000 0.265 505 T C 1.829 176.530 174.700 0.001 0.000 1.082 505 T CA 2.289 64.394 62.100 0.007 0.000 1.173 505 T CB -0.209 68.653 68.868 -0.010 0.000 0.864 505 T HN 0.721 nan 8.240 nan 0.000 0.425 506 K N 0.199 120.563 120.400 -0.060 0.000 2.281 506 K HA -0.136 4.189 4.320 0.007 0.000 0.203 506 K C 1.735 178.223 176.600 -0.186 0.000 1.046 506 K CA 1.593 57.780 56.287 -0.167 0.000 0.938 506 K CB -0.403 31.905 32.500 -0.320 0.000 0.737 506 K HN 0.460 nan 8.250 nan 0.000 0.458 507 Y N 0.933 121.259 120.300 0.045 0.000 2.266 507 Y HA 0.036 4.590 4.550 0.007 0.000 0.294 507 Y C 2.240 178.200 175.900 0.100 0.000 1.127 507 Y CA 0.619 58.794 58.100 0.125 0.000 1.140 507 Y CB -0.388 38.112 38.460 0.066 0.000 1.071 507 Y HN 0.080 nan 8.280 nan 0.000 0.525 508 N N 0.362 119.137 118.700 0.125 0.000 2.348 508 N HA -0.170 4.574 4.740 0.007 0.000 0.185 508 N C 1.142 176.632 175.510 -0.033 0.000 1.019 508 N CA 1.324 54.345 53.050 -0.050 0.000 0.880 508 N CB -0.142 38.305 38.487 -0.066 0.000 0.965 508 N HN 0.252 nan 8.380 nan 0.000 0.437 509 N N -1.107 117.625 118.700 0.053 0.000 2.336 509 N HA -0.100 4.644 4.740 0.007 0.000 0.177 509 N C 1.136 176.721 175.510 0.124 0.000 1.018 509 N CA 0.333 53.415 53.050 0.054 0.000 0.878 509 N CB -0.360 38.154 38.487 0.045 0.000 0.997 509 N HN 0.333 nan 8.380 nan 0.000 0.433 510 Y N 1.323 121.685 120.300 0.104 0.000 2.333 510 Y HA -0.131 4.423 4.550 0.007 0.000 0.290 510 Y C 0.170 176.269 175.900 0.331 0.000 1.144 510 Y CA 0.848 59.059 58.100 0.186 0.000 1.228 510 Y CB 0.039 38.623 38.460 0.206 0.000 0.985 510 Y HN 0.006 nan 8.280 nan 0.000 0.542 511 F N -2.133 117.847 119.950 0.049 0.000 2.858 511 F HA 0.345 4.877 4.527 0.007 0.000 0.319 511 F C -1.348 174.462 175.800 0.017 0.000 1.166 511 F CA -2.254 55.735 58.000 -0.019 0.000 0.899 511 F CB 0.720 39.734 39.000 0.024 0.000 1.332 511 F HN -0.415 nan 8.300 nan 0.000 0.461 512 K N 2.774 123.102 120.400 -0.119 0.000 2.206 512 K HA 0.462 4.786 4.320 0.007 0.000 0.268 512 K C -0.755 175.638 176.600 -0.347 0.000 1.111 512 K CA -0.326 55.826 56.287 -0.225 0.000 0.955 512 K CB -0.215 32.251 32.500 -0.057 0.000 1.406 512 K HN 0.667 nan 8.250 nan 0.000 0.427 513 I N 7.586 127.779 120.570 -0.629 0.000 2.671 513 I HA 0.003 4.177 4.170 0.007 0.000 0.285 513 I C -1.428 174.569 176.117 -0.199 0.000 1.148 513 I CA -1.454 59.565 61.300 -0.468 0.000 1.386 513 I CB -0.036 37.676 38.000 -0.481 0.000 1.406 513 I HN 0.459 nan 8.210 nan 0.000 0.540 514 P HA -0.020 nan 4.420 nan 0.000 0.268 514 P C 0.297 177.568 177.300 -0.048 0.000 1.208 514 P CA -0.084 63.001 63.100 -0.025 0.000 0.777 514 P CB 0.804 32.535 31.700 0.052 0.000 0.875 515 S N -1.112 114.573 115.700 -0.026 0.000 2.559 515 S HA 0.272 4.746 4.470 0.007 0.000 0.226 515 S C 0.755 175.360 174.600 0.008 0.000 1.000 515 S CA -0.241 57.941 58.200 -0.030 0.000 0.948 515 S CB -0.260 62.916 63.200 -0.039 0.000 0.870 515 S HN 0.711 nan 8.310 nan 0.000 0.497 516 K N 0.586 121.013 120.400 0.044 0.000 2.376 516 K HA 0.774 5.098 4.320 0.007 0.000 0.257 516 K C -1.387 175.315 176.600 0.170 0.000 0.939 516 K CA -0.909 55.420 56.287 0.070 0.000 0.809 516 K CB 1.189 33.710 32.500 0.036 0.000 1.121 516 K HN 0.410 nan 8.250 nan 0.000 0.425 517 Y N 0.000 120.303 120.300 0.006 0.000 2.660 517 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 517 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 517 Y CB 0.000 38.526 38.460 0.110 0.000 1.050 517 Y HN 0.000 nan 8.280 nan 0.000 0.758