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 3d7u_1_B DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADXX DATA SEQUENCE XXXXXXXXXX XXXXXXXFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.642 176.600 0.070 0.000 0.988 257 K CA 0.000 56.323 56.287 0.060 0.000 0.838 257 K CB 0.000 32.537 32.500 0.061 0.000 1.064 258 D N 0.050 120.513 120.400 0.105 0.000 2.363 258 D HA 0.273 4.913 4.640 0.001 0.000 0.240 258 D C 0.951 177.305 176.300 0.090 0.000 1.236 258 D CA -0.016 54.053 54.000 0.115 0.000 0.927 258 D CB 0.408 41.350 40.800 0.237 0.000 1.150 258 D HN 0.616 nan 8.370 nan 0.000 0.458 259 A N -0.244 122.594 122.820 0.030 0.000 2.238 259 A HA 0.039 4.359 4.320 0.001 0.000 0.208 259 A C 1.422 179.020 177.584 0.024 0.000 1.177 259 A CA -0.320 51.725 52.037 0.013 0.000 0.804 259 A CB -0.995 17.985 19.000 -0.033 0.000 0.823 259 A HN 0.683 nan 8.150 nan 0.000 0.482 260 W N 0.527 121.834 121.300 0.011 0.000 2.480 260 W HA -0.013 4.648 4.660 0.001 0.000 0.257 260 W C 0.920 177.429 176.519 -0.018 0.000 1.235 260 W CA 0.712 58.055 57.345 -0.004 0.000 1.218 260 W CB 0.119 29.566 29.460 -0.022 0.000 1.131 260 W HN 0.323 nan 8.180 nan 0.000 0.606 261 E N 1.418 121.738 120.200 0.199 0.000 2.290 261 E HA 0.231 4.581 4.350 0.001 0.000 0.277 261 E C -0.099 176.564 176.600 0.106 0.000 1.035 261 E CA -0.153 56.321 56.400 0.123 0.000 0.873 261 E CB 0.169 29.926 29.700 0.096 0.000 1.029 261 E HN 0.178 nan 8.360 nan 0.000 0.419 262 I N 1.376 121.993 120.570 0.078 0.000 2.797 262 I HA 0.670 4.841 4.170 0.001 0.000 0.307 262 I C -2.198 173.964 176.117 0.076 0.000 1.033 262 I CA -2.811 58.558 61.300 0.116 0.000 1.071 262 I CB 1.784 39.860 38.000 0.127 0.000 1.255 262 I HN 0.345 nan 8.210 nan 0.000 0.445 263 P HA 0.146 nan 4.420 nan 0.000 0.271 263 P C -0.571 176.738 177.300 0.014 0.000 1.216 263 P CA -0.359 62.770 63.100 0.048 0.000 0.771 263 P CB 0.630 32.363 31.700 0.054 0.000 0.864 264 R N 1.075 121.548 120.500 -0.045 0.000 2.788 264 R HA 0.132 4.472 4.340 0.001 0.000 0.264 264 R C -0.019 176.206 176.300 -0.125 0.000 1.267 264 R CA 0.295 56.312 56.100 -0.139 0.000 1.213 264 R CB -0.468 29.707 30.300 -0.207 0.000 1.256 264 R HN 0.326 nan 8.270 nan 0.000 0.556 265 E N -0.261 119.909 120.200 -0.051 0.000 2.485 265 E HA -0.020 4.330 4.350 0.001 0.000 0.213 265 E C 1.329 177.929 176.600 0.001 0.000 0.923 265 E CA 0.488 56.864 56.400 -0.039 0.000 1.054 265 E CB 0.602 30.288 29.700 -0.024 0.000 1.077 265 E HN 0.412 nan 8.360 nan 0.000 0.509 266 S N 1.124 116.858 115.700 0.057 0.000 2.399 266 S HA -0.067 4.403 4.470 0.001 0.000 0.231 266 S C 1.007 175.712 174.600 0.175 0.000 1.022 266 S CA 0.386 58.668 58.200 0.138 0.000 0.983 266 S CB -0.480 62.895 63.200 0.292 0.000 0.803 266 S HN 0.105 nan 8.310 nan 0.000 0.480 267 L N 1.412 122.694 121.223 0.099 0.000 2.436 267 L HA 0.447 4.787 4.340 0.001 0.000 0.265 267 L C 0.949 177.807 176.870 -0.019 0.000 1.168 267 L CA -0.274 54.592 54.840 0.042 0.000 0.815 267 L CB 0.331 42.332 42.059 -0.096 0.000 1.109 267 L HN 0.191 nan 8.230 nan 0.000 0.462 268 R N 2.571 123.068 120.500 -0.006 0.000 2.985 268 R HA 0.281 4.622 4.340 0.001 0.000 0.259 268 R C -1.713 174.579 176.300 -0.014 0.000 1.815 268 R CA -0.728 55.361 56.100 -0.018 0.000 1.278 268 R CB 0.828 31.138 30.300 0.016 0.000 1.403 268 R HN 0.387 nan 8.270 nan 0.000 0.534 269 L N 3.380 124.545 121.223 -0.097 0.000 2.456 269 L HA 0.162 4.503 4.340 0.001 0.000 0.277 269 L C 1.219 178.135 176.870 0.077 0.000 1.124 269 L CA 0.819 55.584 54.840 -0.124 0.000 0.880 269 L CB 0.857 42.539 42.059 -0.629 0.000 1.192 269 L HN 0.546 nan 8.230 nan 0.000 0.463 270 E N 1.888 122.274 120.200 0.311 0.000 2.118 270 E HA 0.235 4.586 4.350 0.001 0.000 0.203 270 E C -0.462 176.394 176.600 0.428 0.000 0.958 270 E CA -0.081 56.495 56.400 0.294 0.000 0.957 270 E CB 0.382 30.164 29.700 0.137 0.000 1.205 270 E HN 0.252 nan 8.360 nan 0.000 0.494 271 V N 2.290 122.350 119.914 0.244 0.000 2.427 271 V HA 0.161 4.281 4.120 0.001 0.000 0.286 271 V C -0.150 175.802 176.094 -0.236 0.000 1.034 271 V CA -0.504 61.807 62.300 0.017 0.000 0.893 271 V CB 1.369 33.187 31.823 -0.008 0.000 0.982 271 V HN 0.164 nan 8.190 nan 0.000 0.452 272 K N 3.861 123.834 120.400 -0.713 0.000 2.349 272 K HA 0.320 4.641 4.320 0.001 0.000 0.289 272 K C 0.644 176.963 176.600 -0.468 0.000 1.064 272 K CA -0.250 55.385 56.287 -1.086 0.000 0.947 272 K CB 0.545 32.337 32.500 -1.179 0.000 1.007 272 K HN 0.609 nan 8.250 nan 0.000 0.478 273 L N 2.513 123.546 121.223 -0.318 0.000 1.993 273 L HA 0.107 4.448 4.340 0.001 0.000 0.206 273 L C 1.346 178.144 176.870 -0.120 0.000 1.074 273 L CA 1.154 55.923 54.840 -0.118 0.000 0.746 273 L CB -0.237 41.822 42.059 -0.000 0.000 0.896 273 L HN 0.828 nan 8.230 nan 0.000 0.435 274 G N -2.563 106.164 108.800 -0.122 0.000 2.706 274 G HA2 0.474 4.435 3.960 0.001 0.000 0.307 274 G HA3 0.474 4.435 3.960 0.001 0.000 0.307 274 G C -1.499 173.354 174.900 -0.078 0.000 1.307 274 G CA -0.147 44.900 45.100 -0.088 0.000 0.790 274 G HN -0.000 nan 8.290 nan 0.000 0.503 275 Q N -1.860 117.915 119.800 -0.042 0.000 3.155 275 Q HA 0.753 5.094 4.340 0.001 0.000 0.274 275 Q C 0.294 176.291 176.000 -0.005 0.000 1.049 275 Q CA 0.767 56.557 55.803 -0.023 0.000 0.634 275 Q CB 0.937 29.652 28.738 -0.038 0.000 3.817 275 Q HN 2.281 nan 8.270 nan 0.000 0.313 276 G N -1.168 107.616 108.800 -0.028 0.000 2.331 276 G HA2 -0.117 3.843 3.960 0.001 0.000 0.402 276 G HA3 -0.117 3.843 3.960 0.001 0.000 0.402 276 G C 0.116 174.935 174.900 -0.136 0.000 1.275 276 G CA -0.372 44.705 45.100 -0.037 0.000 1.003 276 G HN 0.705 nan 8.290 nan 0.000 0.500 277 C N -0.597 118.528 119.300 -0.292 0.000 2.464 277 C HA 0.301 4.762 4.460 0.001 0.000 0.278 277 C C 1.464 176.018 174.990 -0.727 0.000 1.375 277 C CA 0.913 59.547 59.018 -0.640 0.000 1.761 277 C CB -1.357 25.745 27.740 -1.064 0.000 1.944 277 C HN 0.379 nan 8.230 nan 0.000 0.509 278 F N 1.228 121.078 119.950 -0.167 0.000 2.975 278 F HA 0.492 5.020 4.527 0.000 0.000 0.311 278 F C 1.134 176.697 175.800 -0.395 0.000 1.239 278 F CA 0.358 58.177 58.000 -0.302 0.000 1.282 278 F CB -0.619 38.200 39.000 -0.301 0.000 1.071 278 F HN 0.308 nan 8.300 nan 0.000 0.516 279 G N 0.749 109.443 108.800 -0.178 0.000 2.760 279 G HA2 -0.165 3.795 3.960 0.001 0.000 0.246 279 G HA3 -0.165 3.795 3.960 0.001 0.000 0.246 279 G C -0.520 174.366 174.900 -0.025 0.000 1.359 279 G CA -0.816 44.206 45.100 -0.130 0.000 0.861 279 G HN 0.370 nan 8.290 nan 0.000 0.541 280 E N -1.803 118.426 120.200 0.047 0.000 2.396 280 E HA 0.762 5.112 4.350 0.001 0.000 0.251 280 E C -0.754 175.965 176.600 0.199 0.000 0.949 280 E CA -1.039 55.432 56.400 0.118 0.000 0.834 280 E CB 2.252 32.066 29.700 0.190 0.000 1.309 280 E HN 0.698 nan 8.360 nan 0.000 0.405 281 V N 0.297 120.326 119.914 0.193 0.000 2.777 281 V HA 0.357 4.477 4.120 0.001 0.000 0.306 281 V C -1.646 174.562 176.094 0.191 0.000 1.112 281 V CA -0.921 61.522 62.300 0.238 0.000 0.917 281 V CB 1.242 33.147 31.823 0.138 0.000 1.018 281 V HN 0.619 nan 8.190 nan 0.000 0.426 282 W N 2.898 124.234 121.300 0.060 0.000 2.864 282 W HA 0.726 5.386 4.660 0.001 0.000 0.343 282 W C 0.114 176.644 176.519 0.017 0.000 1.109 282 W CA -0.721 56.651 57.345 0.045 0.000 1.192 282 W CB 1.913 31.402 29.460 0.049 0.000 1.426 282 W HN 0.409 nan 8.180 nan 0.000 0.529 283 M N 1.800 121.500 119.600 0.165 0.000 2.202 283 M HA 0.643 5.124 4.480 0.001 0.000 0.316 283 M C 0.496 176.811 176.300 0.025 0.000 1.138 283 M CA 0.888 56.133 55.300 -0.092 0.000 1.151 283 M CB 0.752 33.196 32.600 -0.261 0.000 1.422 283 M HN 0.709 nan 8.290 nan 0.000 0.471 284 G N 1.048 109.797 108.800 -0.086 0.000 2.356 284 G HA2 0.313 4.274 3.960 0.001 0.000 0.281 284 G HA3 0.313 4.274 3.960 0.001 0.000 0.281 284 G C -1.806 173.109 174.900 0.025 0.000 1.246 284 G CA -0.564 44.546 45.100 0.017 0.000 0.889 284 G HN 0.642 nan 8.290 nan 0.000 0.486 285 T N -0.148 114.452 114.554 0.076 0.000 2.916 285 T HA 0.529 4.879 4.350 0.001 0.000 0.298 285 T C -1.825 172.996 174.700 0.201 0.000 1.031 285 T CA -0.182 61.985 62.100 0.111 0.000 0.993 285 T CB 2.292 71.195 68.868 0.059 0.000 1.045 285 T HN 0.776 nan 8.240 nan 0.000 0.454 286 W N 3.704 125.022 121.300 0.030 0.000 2.587 286 W HA 0.572 5.232 4.660 0.000 0.000 0.324 286 W C 0.256 176.783 176.519 0.013 0.000 1.040 286 W CA -0.806 56.557 57.345 0.030 0.000 1.222 286 W CB -0.038 29.469 29.460 0.078 0.000 1.381 286 W HN 0.993 nan 8.180 nan 0.000 0.483 287 N N 1.694 120.281 118.700 -0.189 0.000 1.170 287 N HA -0.323 4.417 4.740 0.001 0.000 0.121 287 N C 1.018 176.434 175.510 -0.157 0.000 0.786 287 N CA 2.253 55.127 53.050 -0.294 0.000 0.876 287 N CB -1.304 36.813 38.487 -0.617 0.000 1.094 287 N HN 0.682 nan 8.380 nan 0.000 0.586 288 G N -1.154 107.538 108.800 -0.181 0.000 2.499 288 G HA2 0.066 4.026 3.960 0.001 0.000 0.213 288 G HA3 0.066 4.026 3.960 0.001 0.000 0.213 288 G C 0.891 175.748 174.900 -0.072 0.000 1.230 288 G CA 1.993 47.030 45.100 -0.104 0.000 0.813 288 G HN 0.772 nan 8.290 nan 0.000 0.542 289 T N -2.240 112.261 114.554 -0.088 0.000 3.123 289 T HA 0.444 4.795 4.350 0.001 0.000 0.266 289 T C 0.146 174.835 174.700 -0.019 0.000 1.170 289 T CA 0.766 62.841 62.100 -0.042 0.000 0.978 289 T CB 0.074 68.918 68.868 -0.041 0.000 2.402 289 T HN 0.838 nan 8.240 nan 0.000 0.525 290 T N 0.849 115.413 114.554 0.016 0.000 0.593 290 T HA -0.098 4.252 4.350 0.001 0.000 0.768 290 T C -0.253 174.546 174.700 0.165 0.000 0.991 290 T CA -0.042 62.123 62.100 0.108 0.000 4.047 290 T CB -0.796 68.154 68.868 0.136 0.000 2.286 290 T HN 0.906 nan 8.240 nan 0.000 0.395 291 R N 1.622 122.224 120.500 0.169 0.000 2.594 291 R HA 0.577 4.917 4.340 0.001 0.000 0.272 291 R C 0.126 176.553 176.300 0.213 0.000 1.074 291 R CA -0.045 56.130 56.100 0.126 0.000 1.105 291 R CB 0.616 30.997 30.300 0.135 0.000 1.008 291 R HN 0.775 nan 8.270 nan 0.000 0.472 292 V N 0.165 120.134 119.914 0.093 0.000 2.969 292 V HA 0.772 4.892 4.120 0.001 0.000 0.304 292 V C -0.653 175.467 176.094 0.043 0.000 1.192 292 V CA -1.268 61.115 62.300 0.139 0.000 0.962 292 V CB 1.715 33.668 31.823 0.216 0.000 1.045 292 V HN 0.894 nan 8.190 nan 0.000 0.428 293 A N 3.998 126.893 122.820 0.126 0.000 2.340 293 A HA 0.887 5.207 4.320 0.001 0.000 0.268 293 A C -0.299 177.346 177.584 0.101 0.000 1.100 293 A CA -0.438 51.690 52.037 0.152 0.000 0.803 293 A CB 0.221 19.328 19.000 0.178 0.000 1.043 293 A HN 1.029 nan 8.150 nan 0.000 0.488 294 I N 2.053 122.717 120.570 0.157 0.000 2.521 294 I HA 0.241 4.411 4.170 0.001 0.000 0.277 294 I C -0.007 176.231 176.117 0.200 0.000 1.054 294 I CA -0.211 61.187 61.300 0.163 0.000 1.117 294 I CB 1.400 39.508 38.000 0.180 0.000 1.217 294 I HN 0.630 nan 8.210 nan 0.000 0.469 295 K N 3.826 124.315 120.400 0.149 0.000 2.218 295 K HA 0.581 4.901 4.320 0.001 0.000 0.276 295 K C 0.004 176.703 176.600 0.164 0.000 1.022 295 K CA -0.159 56.237 56.287 0.181 0.000 0.946 295 K CB 1.189 33.794 32.500 0.174 0.000 1.000 295 K HN 0.672 nan 8.250 nan 0.000 0.468 296 T N 0.529 115.163 114.554 0.133 0.000 2.906 296 T HA 0.466 4.817 4.350 0.001 0.000 0.295 296 T C -1.158 173.492 174.700 -0.083 0.000 1.075 296 T CA -1.061 61.006 62.100 -0.055 0.000 1.005 296 T CB 1.184 69.884 68.868 -0.281 0.000 1.136 296 T HN 0.347 nan 8.240 nan 0.000 0.498 297 L N 1.354 122.479 121.223 -0.163 0.000 2.295 297 L HA 0.596 4.937 4.340 0.001 0.000 0.285 297 L C 0.005 176.739 176.870 -0.227 0.000 1.035 297 L CA -0.522 54.119 54.840 -0.333 0.000 0.806 297 L CB 1.036 42.983 42.059 -0.187 0.000 1.214 297 L HN 0.631 nan 8.230 nan 0.000 0.426 298 K N 6.531 126.799 120.400 -0.221 0.000 2.349 298 K HA 0.276 4.596 4.320 0.001 0.000 0.289 298 K C -2.332 174.198 176.600 -0.117 0.000 1.064 298 K CA -1.636 54.563 56.287 -0.147 0.000 0.947 298 K CB 0.785 33.201 32.500 -0.141 0.000 1.007 298 K HN 0.447 nan 8.250 nan 0.000 0.478 299 P HA 0.034 nan 4.420 nan 0.000 0.263 299 P C 0.365 177.634 177.300 -0.051 0.000 1.247 299 P CA 0.370 63.438 63.100 -0.054 0.000 0.876 299 P CB 0.509 32.187 31.700 -0.036 0.000 0.928 300 G N 2.194 110.962 108.800 -0.054 0.000 4.018 300 G HA2 -0.174 3.787 3.960 0.001 0.000 0.195 300 G HA3 -0.174 3.787 3.960 0.001 0.000 0.195 300 G C 0.892 175.756 174.900 -0.061 0.000 1.019 300 G CA 0.561 45.628 45.100 -0.055 0.000 0.871 300 G HN 0.515 nan 8.290 nan 0.000 0.339 301 T N 1.192 115.696 114.554 -0.083 0.000 2.754 301 T HA 0.384 4.734 4.350 0.001 0.000 0.238 301 T C 1.415 176.107 174.700 -0.014 0.000 1.091 301 T CA 2.048 64.103 62.100 -0.076 0.000 1.358 301 T CB -0.324 68.461 68.868 -0.138 0.000 1.006 301 T HN 0.644 nan 8.240 nan 0.000 0.411 302 M N 1.562 121.166 119.600 0.007 0.000 2.724 302 M HA 0.632 5.112 4.480 0.001 0.000 0.310 302 M C 0.199 176.521 176.300 0.037 0.000 1.217 302 M CA -0.882 54.445 55.300 0.045 0.000 0.894 302 M CB 1.223 33.882 32.600 0.097 0.000 1.719 302 M HN 0.465 nan 8.290 nan 0.000 0.479 303 S N 0.554 116.284 115.700 0.049 0.000 2.608 303 S HA 0.365 4.836 4.470 0.001 0.000 0.261 303 S C -2.020 172.620 174.600 0.068 0.000 1.314 303 S CA -0.688 57.538 58.200 0.045 0.000 0.992 303 S CB 0.269 63.491 63.200 0.037 0.000 0.935 303 S HN 0.638 nan 8.310 nan 0.000 0.564 304 P HA -0.158 nan 4.420 nan 0.000 0.216 304 P C 1.404 178.740 177.300 0.060 0.000 1.157 304 P CA 1.736 64.875 63.100 0.064 0.000 0.880 304 P CB -0.032 31.694 31.700 0.043 0.000 0.791 305 E N -0.684 119.542 120.200 0.043 0.000 2.153 305 E HA -0.142 4.209 4.350 0.001 0.000 0.194 305 E C 1.872 178.492 176.600 0.032 0.000 0.988 305 E CA 1.191 57.608 56.400 0.028 0.000 0.811 305 E CB -0.747 28.966 29.700 0.021 0.000 0.746 305 E HN 0.091 nan 8.360 nan 0.000 0.466 306 A N 0.231 123.087 122.820 0.059 0.000 1.832 306 A HA -0.139 4.181 4.320 0.001 0.000 0.214 306 A C 1.867 179.521 177.584 0.117 0.000 1.200 306 A CA 1.256 53.338 52.037 0.075 0.000 0.610 306 A CB -0.870 18.184 19.000 0.091 0.000 0.842 306 A HN 0.442 nan 8.150 nan 0.000 0.444 307 F N -0.509 119.423 119.950 -0.030 0.000 2.804 307 F HA 0.329 4.856 4.527 0.000 0.000 0.303 307 F C 0.489 176.259 175.800 -0.050 0.000 1.154 307 F CA 0.045 58.019 58.000 -0.043 0.000 1.401 307 F CB 0.009 38.994 39.000 -0.025 0.000 1.106 307 F HN 0.032 nan 8.300 nan 0.000 0.568 308 L N 0.219 121.412 121.223 -0.049 0.000 3.096 308 L HA 0.219 4.560 4.340 0.001 0.000 0.272 308 L C 1.237 178.047 176.870 -0.099 0.000 1.311 308 L CA 0.164 54.932 54.840 -0.119 0.000 0.943 308 L CB 0.326 42.350 42.059 -0.057 0.000 1.348 308 L HN 0.061 nan 8.230 nan 0.000 0.562 309 Q N -0.302 119.426 119.800 -0.119 0.000 2.387 309 Q HA 0.049 4.389 4.340 0.001 0.000 0.208 309 Q C 0.876 176.793 176.000 -0.138 0.000 0.935 309 Q CA 0.357 56.102 55.803 -0.096 0.000 0.891 309 Q CB 0.660 29.358 28.738 -0.065 0.000 1.007 309 Q HN 0.368 nan 8.270 nan 0.000 0.548 310 E N 0.228 120.303 120.200 -0.208 0.000 2.482 310 E HA -0.050 4.300 4.350 0.001 0.000 0.200 310 E C 0.544 176.976 176.600 -0.279 0.000 1.147 310 E CA 0.373 56.631 56.400 -0.236 0.000 0.912 310 E CB 0.389 29.917 29.700 -0.285 0.000 0.938 310 E HN 0.314 nan 8.360 nan 0.000 0.519 311 A N -0.443 122.222 122.820 -0.258 0.000 2.074 311 A HA 0.028 4.348 4.320 0.001 0.000 0.200 311 A C 1.997 179.453 177.584 -0.213 0.000 1.335 311 A CA 0.001 51.869 52.037 -0.282 0.000 0.922 311 A CB 0.134 18.957 19.000 -0.295 0.000 0.972 311 A HN 0.058 nan 8.150 nan 0.000 0.475 312 Q N 0.456 120.177 119.800 -0.132 0.000 2.096 312 Q HA -0.199 4.141 4.340 0.001 0.000 0.208 312 Q C 2.129 178.106 176.000 -0.038 0.000 0.993 312 Q CA 2.957 58.723 55.803 -0.062 0.000 0.862 312 Q CB -0.503 28.216 28.738 -0.032 0.000 0.915 312 Q HN 0.717 nan 8.270 nan 0.000 0.416 313 V N -3.179 116.708 119.914 -0.044 0.000 2.273 313 V HA -0.104 4.017 4.120 0.001 0.000 0.242 313 V C 1.983 178.012 176.094 -0.108 0.000 1.035 313 V CA 1.407 63.695 62.300 -0.019 0.000 1.013 313 V CB -0.660 31.183 31.823 0.033 0.000 0.652 313 V HN 0.287 nan 8.190 nan 0.000 0.452 314 M N 0.091 119.592 119.600 -0.165 0.000 2.530 314 M HA -0.123 4.357 4.480 0.001 0.000 0.261 314 M C 2.036 178.187 176.300 -0.248 0.000 1.067 314 M CA 1.634 56.810 55.300 -0.206 0.000 1.071 314 M CB -0.749 31.698 32.600 -0.253 0.000 1.405 314 M HN 0.515 nan 8.290 nan 0.000 0.478 315 K N 0.001 120.249 120.400 -0.255 0.000 2.005 315 K HA -0.120 4.200 4.320 0.001 0.000 0.206 315 K C 2.018 178.676 176.600 0.096 0.000 1.044 315 K CA 1.031 57.222 56.287 -0.159 0.000 0.942 315 K CB -0.041 32.395 32.500 -0.106 0.000 0.727 315 K HN -0.012 nan 8.250 nan 0.000 0.439 316 K N 1.056 121.486 120.400 0.050 0.000 2.063 316 K HA -0.051 4.270 4.320 0.001 0.000 0.208 316 K C 0.268 176.883 176.600 0.025 0.000 1.048 316 K CA 0.942 57.261 56.287 0.053 0.000 0.928 316 K CB -0.103 32.412 32.500 0.025 0.000 0.713 316 K HN 0.017 nan 8.250 nan 0.000 0.442 317 L N 2.089 123.285 121.223 -0.044 0.000 2.363 317 L HA 0.196 4.536 4.340 0.001 0.000 0.286 317 L C 0.010 176.946 176.870 0.109 0.000 1.106 317 L CA -0.268 54.586 54.840 0.024 0.000 0.859 317 L CB 0.544 42.538 42.059 -0.107 0.000 1.223 317 L HN 0.083 nan 8.230 nan 0.000 0.446 318 R N 2.813 123.406 120.500 0.156 0.000 2.343 318 R HA 0.491 4.831 4.340 0.001 0.000 0.320 318 R C -1.333 174.817 176.300 -0.250 0.000 0.956 318 R CA -0.655 55.463 56.100 0.031 0.000 0.836 318 R CB 0.984 31.323 30.300 0.065 0.000 1.151 318 R HN 0.538 nan 8.270 nan 0.000 0.450 319 H N 1.529 120.348 119.070 -0.420 0.000 3.038 319 H HA 0.110 4.666 4.556 0.000 0.000 0.362 319 H C 0.162 175.327 175.328 -0.271 0.000 1.167 319 H CA -0.559 55.117 56.048 -0.620 0.000 1.197 319 H CB 1.803 30.983 29.762 -0.970 0.000 1.840 319 H HN 0.652 nan 8.280 nan 0.000 0.540 320 E N 1.830 121.632 120.200 -0.663 0.000 2.208 320 E HA -0.179 4.171 4.350 0.001 0.000 0.202 320 E C 0.304 176.686 176.600 -0.364 0.000 1.014 320 E CA 1.279 57.408 56.400 -0.452 0.000 0.819 320 E CB 0.302 29.735 29.700 -0.445 0.000 0.735 320 E HN 0.402 nan 8.360 nan 0.000 0.469 321 K N -0.456 119.663 120.400 -0.468 0.000 2.413 321 K HA 0.169 4.489 4.320 0.001 0.000 0.204 321 K C -0.099 176.454 176.600 -0.079 0.000 1.041 321 K CA -0.257 55.908 56.287 -0.203 0.000 1.082 321 K CB 0.633 33.047 32.500 -0.142 0.000 0.871 321 K HN -0.035 nan 8.250 nan 0.000 0.535 322 L N 1.286 122.469 121.223 -0.067 0.000 2.309 322 L HA 0.249 4.590 4.340 0.001 0.000 0.282 322 L C -0.074 176.758 176.870 -0.064 0.000 1.036 322 L CA -0.754 54.065 54.840 -0.036 0.000 0.806 322 L CB 1.641 43.705 42.059 0.008 0.000 1.220 322 L HN -0.228 nan 8.230 nan 0.000 0.429 323 V N 3.316 123.189 119.914 -0.069 0.000 2.493 323 V HA 0.042 4.162 4.120 0.001 0.000 0.292 323 V C 0.348 176.385 176.094 -0.096 0.000 1.016 323 V CA -0.324 61.924 62.300 -0.087 0.000 1.097 323 V CB 0.691 32.459 31.823 -0.092 0.000 0.947 323 V HN 0.722 nan 8.190 nan 0.000 0.479 324 Q N 4.318 124.064 119.800 -0.090 0.000 2.294 324 Q HA 0.329 4.669 4.340 0.001 0.000 0.257 324 Q C -0.697 175.238 176.000 -0.108 0.000 0.955 324 Q CA -0.490 55.292 55.803 -0.036 0.000 0.936 324 Q CB 1.168 29.973 28.738 0.111 0.000 1.188 324 Q HN 0.644 nan 8.270 nan 0.000 0.420 325 L N 5.472 126.626 121.223 -0.115 0.000 2.499 325 L HA 0.004 4.344 4.340 0.001 0.000 0.273 325 L C -0.425 176.496 176.870 0.084 0.000 1.195 325 L CA 0.970 55.691 54.840 -0.198 0.000 0.882 325 L CB 0.044 41.841 42.059 -0.437 0.000 1.133 325 L HN 0.717 nan 8.230 nan 0.000 0.483 326 Y N 4.412 124.675 120.300 -0.062 0.000 2.396 326 Y HA 0.607 5.158 4.550 0.001 0.000 0.292 326 Y C 0.987 176.939 175.900 0.087 0.000 1.128 326 Y CA -0.048 58.093 58.100 0.067 0.000 1.194 326 Y CB -0.190 38.225 38.460 -0.074 0.000 1.124 326 Y HN 0.719 nan 8.280 nan 0.000 0.543 327 A N -0.532 122.289 122.820 0.002 0.000 2.594 327 A HA 0.520 4.841 4.320 0.001 0.000 0.301 327 A C -1.217 176.278 177.584 -0.149 0.000 1.022 327 A CA -0.232 51.790 52.037 -0.025 0.000 0.738 327 A CB 0.051 18.858 19.000 -0.323 0.000 1.263 327 A HN 0.111 nan 8.150 nan 0.000 0.409 328 V N -0.777 119.090 119.914 -0.078 0.000 3.177 328 V HA 0.975 5.096 4.120 0.001 0.000 0.319 328 V C -0.603 175.484 176.094 -0.011 0.000 1.125 328 V CA -0.779 61.476 62.300 -0.076 0.000 1.029 328 V CB 1.895 33.654 31.823 -0.107 0.000 1.119 328 V HN 1.316 nan 8.190 nan 0.000 0.452 329 V N 2.073 122.006 119.914 0.031 0.000 2.445 329 V HA 0.370 4.490 4.120 0.001 0.000 0.283 329 V C 0.749 176.893 176.094 0.083 0.000 1.014 329 V CA 0.466 62.808 62.300 0.069 0.000 0.852 329 V CB 0.578 32.463 31.823 0.104 0.000 1.021 329 V HN 1.103 nan 8.190 nan 0.000 0.435 330 S N 2.474 118.208 115.700 0.057 0.000 2.336 330 S HA 0.005 4.476 4.470 0.001 0.000 0.216 330 S C 0.781 175.415 174.600 0.056 0.000 1.032 330 S CA 0.174 58.401 58.200 0.045 0.000 0.973 330 S CB -0.070 63.150 63.200 0.032 0.000 0.888 330 S HN 0.757 nan 8.310 nan 0.000 0.455 331 E N 2.952 123.185 120.200 0.056 0.000 2.498 331 E HA 0.025 4.375 4.350 0.001 0.000 0.252 331 E C -0.223 176.418 176.600 0.069 0.000 1.025 331 E CA -0.119 56.313 56.400 0.054 0.000 0.938 331 E CB 0.199 29.927 29.700 0.046 0.000 0.947 331 E HN 0.481 nan 8.360 nan 0.000 0.478 332 E N 5.177 125.412 120.200 0.057 0.000 2.438 332 E HA 0.076 4.426 4.350 0.001 0.000 0.261 332 E C -1.871 174.770 176.600 0.069 0.000 1.103 332 E CA -1.432 55.002 56.400 0.056 0.000 0.959 332 E CB -0.318 29.399 29.700 0.027 0.000 0.958 332 E HN 0.330 nan 8.360 nan 0.000 0.447 333 P HA 0.061 nan 4.420 nan 0.000 0.268 333 P C -0.446 176.885 177.300 0.051 0.000 1.205 333 P CA 0.269 63.390 63.100 0.035 0.000 0.771 333 P CB 0.514 32.243 31.700 0.048 0.000 0.858 334 I N 2.888 123.410 120.570 -0.081 0.000 2.532 334 I HA 0.205 4.375 4.170 0.001 0.000 0.292 334 I C -0.197 175.788 176.117 -0.220 0.000 1.014 334 I CA -0.445 60.852 61.300 -0.005 0.000 1.340 334 I CB 0.297 38.347 38.000 0.084 0.000 1.422 334 I HN 0.298 nan 8.210 nan 0.000 0.528 335 Y N 5.350 125.667 120.300 0.030 0.000 2.315 335 Y HA 0.456 5.007 4.550 0.001 0.000 0.324 335 Y C -0.273 175.609 175.900 -0.031 0.000 1.062 335 Y CA -0.572 57.533 58.100 0.008 0.000 1.159 335 Y CB 1.146 39.586 38.460 -0.032 0.000 1.145 335 Y HN 0.310 nan 8.280 nan 0.000 0.442 336 I N 4.453 125.067 120.570 0.073 0.000 2.352 336 I HA 0.314 4.485 4.170 0.001 0.000 0.290 336 I C -0.455 175.645 176.117 -0.029 0.000 1.036 336 I CA -0.769 60.505 61.300 -0.044 0.000 1.336 336 I CB 0.726 38.644 38.000 -0.138 0.000 1.407 336 I HN 0.244 nan 8.210 nan 0.000 0.497 337 V N 5.886 125.746 119.914 -0.090 0.000 2.394 337 V HA 0.467 4.587 4.120 0.001 0.000 0.282 337 V C 0.439 176.440 176.094 -0.155 0.000 1.031 337 V CA -0.284 61.955 62.300 -0.102 0.000 0.881 337 V CB 1.513 33.218 31.823 -0.197 0.000 0.982 337 V HN 0.926 nan 8.190 nan 0.000 0.451 338 T N 1.189 115.635 114.554 -0.181 0.000 2.693 338 T HA 0.600 4.950 4.350 0.001 0.000 0.278 338 T C -0.314 174.004 174.700 -0.636 0.000 0.994 338 T CA -0.841 61.037 62.100 -0.369 0.000 1.033 338 T CB 1.717 70.433 68.868 -0.253 0.000 1.342 338 T HN 0.764 nan 8.240 nan 0.000 0.538 339 E N 0.340 120.026 120.200 -0.858 0.000 2.373 339 E HA 0.208 4.559 4.350 0.001 0.000 0.267 339 E C -1.213 175.300 176.600 -0.144 0.000 1.032 339 E CA -0.855 55.124 56.400 -0.701 0.000 0.889 339 E CB 0.257 29.689 29.700 -0.448 0.000 0.984 339 E HN 0.548 nan 8.360 nan 0.000 0.425 340 Y N 3.684 123.916 120.300 -0.113 0.000 2.335 340 Y HA 0.165 4.716 4.550 0.001 0.000 0.331 340 Y C -0.581 175.296 175.900 -0.038 0.000 1.094 340 Y CA -0.950 57.128 58.100 -0.037 0.000 1.253 340 Y CB 0.775 39.252 38.460 0.028 0.000 1.203 340 Y HN 0.506 nan 8.280 nan 0.000 0.508 341 M N 5.567 124.870 119.600 -0.496 0.000 2.167 341 M HA 0.192 4.672 4.480 0.001 0.000 0.333 341 M C 0.375 176.178 176.300 -0.830 0.000 1.030 341 M CA -0.297 54.705 55.300 -0.498 0.000 0.963 341 M CB 1.234 33.669 32.600 -0.276 0.000 1.589 341 M HN 0.712 nan 8.290 nan 0.000 0.431 342 S N 0.988 116.286 115.700 -0.671 0.000 2.574 342 S HA 0.248 4.718 4.470 0.001 0.000 0.242 342 S C 0.539 174.977 174.600 -0.270 0.000 0.982 342 S CA -0.375 57.469 58.200 -0.593 0.000 0.977 342 S CB 0.181 63.206 63.200 -0.293 0.000 0.814 342 S HN 0.562 nan 8.310 nan 0.000 0.464 343 K N 1.318 121.562 120.400 -0.260 0.000 2.469 343 K HA 0.386 4.707 4.320 0.001 0.000 0.204 343 K C 1.087 177.637 176.600 -0.083 0.000 1.047 343 K CA 0.357 56.548 56.287 -0.161 0.000 1.072 343 K CB 0.444 32.736 32.500 -0.348 0.000 0.863 343 K HN 0.524 nan 8.250 nan 0.000 0.530 344 G N 1.896 110.628 108.800 -0.114 0.000 2.698 344 G HA2 -0.309 3.651 3.960 0.001 0.000 0.233 344 G HA3 -0.309 3.651 3.960 0.001 0.000 0.233 344 G C -0.061 174.818 174.900 -0.034 0.000 1.352 344 G CA -0.176 44.895 45.100 -0.048 0.000 0.879 344 G HN 0.326 nan 8.290 nan 0.000 0.567 345 S N -0.928 114.772 115.700 0.001 0.000 2.563 345 S HA 0.252 4.722 4.470 0.001 0.000 0.269 345 S C 1.795 176.428 174.600 0.054 0.000 1.364 345 S CA 0.346 58.552 58.200 0.010 0.000 1.010 345 S CB 0.965 64.171 63.200 0.010 0.000 0.877 345 S HN 1.381 nan 8.310 nan 0.000 0.549 346 L N 0.340 121.596 121.223 0.054 0.000 2.046 346 L HA -0.096 4.245 4.340 0.001 0.000 0.208 346 L C 2.441 179.396 176.870 0.141 0.000 1.077 346 L CA 1.278 56.186 54.840 0.115 0.000 0.747 346 L CB -0.461 41.651 42.059 0.088 0.000 0.896 346 L HN 0.773 nan 8.230 nan 0.000 0.432 347 L N 0.070 121.344 121.223 0.085 0.000 1.989 347 L HA -0.286 4.054 4.340 0.001 0.000 0.211 347 L C 2.076 178.989 176.870 0.073 0.000 1.071 347 L CA 2.035 56.918 54.840 0.072 0.000 0.749 347 L CB -0.758 41.330 42.059 0.048 0.000 0.890 347 L HN 0.264 nan 8.230 nan 0.000 0.431 348 D N -0.949 119.498 120.400 0.079 0.000 2.106 348 D HA -0.278 4.363 4.640 0.001 0.000 0.191 348 D C 2.040 178.405 176.300 0.108 0.000 0.997 348 D CA 1.743 55.791 54.000 0.079 0.000 0.834 348 D CB -0.544 40.306 40.800 0.082 0.000 0.956 348 D HN 0.372 nan 8.370 nan 0.000 0.448 349 F N 0.948 120.900 119.950 0.003 0.000 2.120 349 F HA -0.174 4.354 4.527 0.001 0.000 0.300 349 F C 2.017 177.826 175.800 0.016 0.000 1.095 349 F CA 0.981 58.986 58.000 0.008 0.000 1.249 349 F CB -0.321 38.680 39.000 0.002 0.000 0.995 349 F HN -0.036 nan 8.300 nan 0.000 0.480 350 L N 0.348 121.503 121.223 -0.112 0.000 2.202 350 L HA 0.052 4.393 4.340 0.001 0.000 0.205 350 L C 2.128 178.907 176.870 -0.152 0.000 1.083 350 L CA 1.604 56.328 54.840 -0.193 0.000 0.790 350 L CB -0.924 41.133 42.059 -0.003 0.000 0.942 350 L HN 0.085 nan 8.230 nan 0.000 0.452 351 K N -0.795 119.568 120.400 -0.061 0.000 2.426 351 K HA 0.151 4.472 4.320 0.001 0.000 0.193 351 K C 0.935 177.503 176.600 -0.052 0.000 1.028 351 K CA 0.451 56.715 56.287 -0.039 0.000 1.047 351 K CB 0.045 32.548 32.500 0.005 0.000 0.821 351 K HN 0.470 nan 8.250 nan 0.000 0.513 352 G N -0.064 108.691 108.800 -0.075 0.000 2.857 352 G HA2 -0.005 3.955 3.960 0.001 0.000 0.217 352 G HA3 -0.005 3.955 3.960 0.001 0.000 0.217 352 G C 0.268 175.112 174.900 -0.093 0.000 1.357 352 G CA -0.305 44.760 45.100 -0.057 0.000 1.033 352 G HN 0.190 nan 8.290 nan 0.000 0.571 353 E N -0.979 119.195 120.200 -0.044 0.000 2.049 353 E HA -0.199 4.151 4.350 0.001 0.000 0.198 353 E C 2.456 179.051 176.600 -0.009 0.000 1.007 353 E CA 1.451 57.845 56.400 -0.011 0.000 0.809 353 E CB -0.136 29.593 29.700 0.048 0.000 0.749 353 E HN 0.287 nan 8.360 nan 0.000 0.450 354 M N 0.299 119.872 119.600 -0.046 0.000 2.159 354 M HA -0.080 4.400 4.480 0.001 0.000 0.263 354 M C 2.452 178.611 176.300 -0.236 0.000 1.063 354 M CA 1.500 56.757 55.300 -0.072 0.000 1.110 354 M CB -1.625 30.827 32.600 -0.247 0.000 1.374 354 M HN 0.346 nan 8.290 nan 0.000 0.411 355 G N 2.002 110.571 108.800 -0.384 0.000 2.606 355 G HA2 -0.329 3.632 3.960 0.001 0.000 0.221 355 G HA3 -0.329 3.632 3.960 0.001 0.000 0.221 355 G C 1.498 176.263 174.900 -0.225 0.000 1.152 355 G CA 1.893 46.800 45.100 -0.323 0.000 0.765 355 G HN 0.677 nan 8.290 nan 0.000 0.595 356 K N -0.868 119.364 120.400 -0.279 0.000 2.283 356 K HA -0.015 4.306 4.320 0.001 0.000 0.202 356 K C 1.959 178.327 176.600 -0.385 0.000 1.048 356 K CA 1.284 57.360 56.287 -0.352 0.000 0.948 356 K CB -0.354 31.875 32.500 -0.451 0.000 0.742 356 K HN 0.410 nan 8.250 nan 0.000 0.458 357 Y N 1.612 121.868 120.300 -0.073 0.000 2.519 357 Y HA 0.198 4.749 4.550 0.000 0.000 0.287 357 Y C 0.572 176.454 175.900 -0.030 0.000 1.128 357 Y CA -0.361 57.713 58.100 -0.043 0.000 1.282 357 Y CB -0.115 38.322 38.460 -0.038 0.000 1.027 357 Y HN -0.108 nan 8.280 nan 0.000 0.551 358 L N 1.563 122.822 121.223 0.059 0.000 2.453 358 L HA 0.170 4.510 4.340 0.001 0.000 0.272 358 L C 0.521 177.419 176.870 0.048 0.000 1.182 358 L CA 0.053 54.922 54.840 0.049 0.000 0.858 358 L CB 0.276 42.344 42.059 0.015 0.000 1.120 358 L HN 0.009 nan 8.230 nan 0.000 0.474 359 R N 1.407 121.947 120.500 0.066 0.000 3.084 359 R HA 0.361 4.702 4.340 0.001 0.000 0.234 359 R C 0.712 177.059 176.300 0.078 0.000 1.433 359 R CA -0.984 55.170 56.100 0.091 0.000 1.053 359 R CB 0.371 30.742 30.300 0.120 0.000 1.449 359 R HN 0.387 nan 8.270 nan 0.000 0.505 360 L N 2.117 123.408 121.223 0.113 0.000 2.027 360 L HA -0.011 4.330 4.340 0.001 0.000 0.206 360 L C -0.976 175.923 176.870 0.048 0.000 1.074 360 L CA 1.813 56.690 54.840 0.061 0.000 0.745 360 L CB -1.238 40.851 42.059 0.051 0.000 0.898 360 L HN 0.435 nan 8.230 nan 0.000 0.433 361 P HA -0.226 nan 4.420 nan 0.000 0.218 361 P C 1.346 178.641 177.300 -0.007 0.000 1.152 361 P CA 1.476 64.459 63.100 -0.196 0.000 0.857 361 P CB 0.079 31.508 31.700 -0.452 0.000 0.787 362 Q N -1.181 118.622 119.800 0.006 0.000 2.062 362 Q HA 0.000 4.341 4.340 0.001 0.000 0.196 362 Q C 2.182 178.216 176.000 0.057 0.000 0.967 362 Q CA 1.170 56.997 55.803 0.040 0.000 0.832 362 Q CB -1.065 27.709 28.738 0.059 0.000 0.899 362 Q HN 0.215 nan 8.270 nan 0.000 0.442 363 L N -0.551 120.701 121.223 0.048 0.000 2.131 363 L HA -0.149 4.191 4.340 0.001 0.000 0.210 363 L C 2.069 178.948 176.870 0.016 0.000 1.092 363 L CA 0.605 55.467 54.840 0.036 0.000 0.759 363 L CB -0.444 41.625 42.059 0.016 0.000 0.903 363 L HN 0.091 nan 8.230 nan 0.000 0.435 364 V N -0.094 119.822 119.914 0.004 0.000 2.323 364 V HA -0.304 3.816 4.120 0.001 0.000 0.244 364 V C 2.164 178.279 176.094 0.035 0.000 1.041 364 V CA 2.096 64.373 62.300 -0.039 0.000 1.025 364 V CB -0.479 31.271 31.823 -0.121 0.000 0.656 364 V HN 0.477 nan 8.190 nan 0.000 0.451 365 D N -0.044 120.397 120.400 0.068 0.000 2.116 365 D HA -0.254 4.387 4.640 0.001 0.000 0.193 365 D C 2.225 178.569 176.300 0.073 0.000 0.998 365 D CA 2.052 56.094 54.000 0.071 0.000 0.836 365 D CB -0.133 40.703 40.800 0.060 0.000 0.951 365 D HN 0.354 nan 8.370 nan 0.000 0.449 366 M N 0.192 119.835 119.600 0.071 0.000 2.106 366 M HA -0.185 4.296 4.480 0.001 0.000 0.259 366 M C 2.489 178.853 176.300 0.107 0.000 1.068 366 M CA 1.662 57.008 55.300 0.077 0.000 1.100 366 M CB -0.653 31.996 32.600 0.081 0.000 1.351 366 M HN 0.163 nan 8.290 nan 0.000 0.404 367 A N 0.497 123.386 122.820 0.115 0.000 1.929 367 A HA 0.120 4.441 4.320 0.001 0.000 0.216 367 A C 2.477 180.260 177.584 0.331 0.000 1.176 367 A CA 1.622 53.775 52.037 0.193 0.000 0.628 367 A CB -0.795 18.266 19.000 0.102 0.000 0.816 367 A HN 0.500 nan 8.150 nan 0.000 0.444 368 A N -0.444 122.506 122.820 0.217 0.000 1.940 368 A HA -0.234 4.086 4.320 0.001 0.000 0.219 368 A C 2.116 179.799 177.584 0.165 0.000 1.176 368 A CA 1.752 53.901 52.037 0.187 0.000 0.631 368 A CB -0.538 18.532 19.000 0.117 0.000 0.814 368 A HN 0.665 nan 8.150 nan 0.000 0.446 369 Q N -0.655 119.226 119.800 0.135 0.000 2.046 369 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 369 Q C 2.021 178.097 176.000 0.127 0.000 0.975 369 Q CA 1.475 57.335 55.803 0.095 0.000 0.836 369 Q CB -0.314 28.455 28.738 0.051 0.000 0.896 369 Q HN 0.733 nan 8.270 nan 0.000 0.428 370 I N 0.756 121.440 120.570 0.190 0.000 2.208 370 I HA -0.295 3.875 4.170 0.001 0.000 0.245 370 I C 2.338 178.591 176.117 0.226 0.000 1.097 370 I CA 1.159 62.597 61.300 0.231 0.000 1.363 370 I CB -0.305 37.899 38.000 0.340 0.000 1.051 370 I HN 0.167 nan 8.210 nan 0.000 0.413 371 A N -0.735 122.248 122.820 0.272 0.000 1.968 371 A HA -0.168 4.153 4.320 0.001 0.000 0.217 371 A C 2.440 180.096 177.584 0.120 0.000 1.169 371 A CA 1.673 53.791 52.037 0.136 0.000 0.638 371 A CB -0.634 18.397 19.000 0.051 0.000 0.812 371 A HN 0.358 nan 8.150 nan 0.000 0.446 372 S N -0.450 115.340 115.700 0.151 0.000 2.383 372 S HA -0.069 4.402 4.470 0.001 0.000 0.229 372 S C 1.931 176.727 174.600 0.327 0.000 1.030 372 S CA 1.815 60.134 58.200 0.197 0.000 1.002 372 S CB -0.466 62.830 63.200 0.160 0.000 0.829 372 S HN 0.680 nan 8.310 nan 0.000 0.467 373 G N 0.693 109.639 108.800 0.244 0.000 2.396 373 G HA2 -0.037 3.923 3.960 0.001 0.000 0.214 373 G HA3 -0.037 3.923 3.960 0.001 0.000 0.214 373 G C 1.293 176.228 174.900 0.057 0.000 1.166 373 G CA 0.425 45.713 45.100 0.314 0.000 0.793 373 G HN 0.429 nan 8.290 nan 0.000 0.533 374 M N 1.273 120.777 119.600 -0.160 0.000 2.630 374 M HA 0.247 4.728 4.480 0.001 0.000 0.254 374 M C 2.485 178.508 176.300 -0.462 0.000 1.092 374 M CA 0.333 55.286 55.300 -0.579 0.000 1.087 374 M CB -0.443 31.314 32.600 -1.407 0.000 1.453 374 M HN 0.327 nan 8.290 nan 0.000 0.509 375 A N -1.539 121.217 122.820 -0.107 0.000 2.063 375 A HA -0.069 4.251 4.320 0.001 0.000 0.211 375 A C 1.979 179.542 177.584 -0.035 0.000 1.177 375 A CA 0.163 52.223 52.037 0.038 0.000 0.759 375 A CB -0.550 18.524 19.000 0.123 0.000 0.857 375 A HN 0.406 nan 8.150 nan 0.000 0.468 376 Y N 0.980 121.105 120.300 -0.293 0.000 2.163 376 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 376 Y C 2.199 177.935 175.900 -0.272 0.000 1.136 376 Y CA 1.921 59.746 58.100 -0.460 0.000 1.147 376 Y CB -0.464 37.282 38.460 -1.190 0.000 0.987 376 Y HN 0.044 nan 8.280 nan 0.000 0.509 377 V N 1.007 120.765 119.914 -0.261 0.000 2.233 377 V HA -0.424 3.696 4.120 0.001 0.000 0.252 377 V C 2.370 178.365 176.094 -0.165 0.000 1.063 377 V CA 2.442 64.587 62.300 -0.258 0.000 1.032 377 V CB -0.959 30.748 31.823 -0.192 0.000 0.645 377 V HN 0.532 nan 8.190 nan 0.000 0.446 378 E N -0.101 120.041 120.200 -0.096 0.000 2.048 378 E HA -0.304 4.046 4.350 0.001 0.000 0.202 378 E C 2.479 179.062 176.600 -0.029 0.000 1.021 378 E CA 2.057 58.463 56.400 0.011 0.000 0.825 378 E CB -0.168 29.595 29.700 0.105 0.000 0.756 378 E HN 0.501 nan 8.360 nan 0.000 0.454 379 R N -0.579 119.867 120.500 -0.090 0.000 2.105 379 R HA -0.121 4.219 4.340 0.001 0.000 0.239 379 R C 2.099 178.336 176.300 -0.105 0.000 1.135 379 R CA 1.558 57.605 56.100 -0.088 0.000 0.967 379 R CB -0.188 30.046 30.300 -0.109 0.000 0.861 379 R HN 0.344 nan 8.270 nan 0.000 0.442 380 M N 1.098 120.580 119.600 -0.197 0.000 2.682 380 M HA 0.018 4.498 4.480 0.001 0.000 0.235 380 M C -0.133 176.252 176.300 0.142 0.000 1.114 380 M CA 0.401 55.649 55.300 -0.087 0.000 1.053 380 M CB -0.724 31.702 32.600 -0.289 0.000 1.599 380 M HN 0.129 nan 8.290 nan 0.000 0.520 381 N N 0.608 119.348 118.700 0.067 0.000 2.727 381 N HA -0.227 4.514 4.740 0.001 0.000 0.249 381 N C -0.993 174.522 175.510 0.008 0.000 1.048 381 N CA 0.867 53.940 53.050 0.038 0.000 0.714 381 N CB -1.679 36.799 38.487 -0.016 0.000 0.959 381 N HN 0.370 nan 8.380 nan 0.000 0.544 382 Y N -0.796 119.454 120.300 -0.083 0.000 2.519 382 Y HA 0.654 5.205 4.550 0.000 0.000 0.324 382 Y C 0.899 176.788 175.900 -0.018 0.000 1.214 382 Y CA -0.722 57.339 58.100 -0.065 0.000 1.260 382 Y CB 1.306 39.700 38.460 -0.111 0.000 1.311 382 Y HN -0.132 nan 8.280 nan 0.000 0.505 383 V N 0.398 120.399 119.914 0.144 0.000 2.612 383 V HA 0.151 4.272 4.120 0.001 0.000 0.301 383 V C 0.182 176.385 176.094 0.181 0.000 1.059 383 V CA -0.818 61.571 62.300 0.149 0.000 0.886 383 V CB 1.379 33.275 31.823 0.122 0.000 1.007 383 V HN 0.998 nan 8.190 nan 0.000 0.426 384 H N 3.807 122.929 119.070 0.086 0.000 2.317 384 H HA 0.087 4.644 4.556 0.001 0.000 0.304 384 H C 1.369 176.708 175.328 0.019 0.000 1.067 384 H CA 1.530 57.608 56.048 0.049 0.000 1.352 384 H CB 0.257 30.049 29.762 0.051 0.000 1.398 384 H HN 0.687 nan 8.280 nan 0.000 0.510 385 R N -0.859 119.736 120.500 0.157 0.000 3.728 385 R HA -0.163 4.177 4.340 0.001 0.000 0.478 385 R C -0.911 175.345 176.300 -0.072 0.000 0.932 385 R CA 1.002 57.099 56.100 -0.006 0.000 1.317 385 R CB -1.425 28.696 30.300 -0.298 0.000 1.987 385 R HN 0.395 nan 8.270 nan 0.000 0.509 386 D N -0.066 120.226 120.400 -0.181 0.000 3.250 386 D HA 0.144 4.785 4.640 0.001 0.000 0.252 386 D C -1.609 174.473 176.300 -0.363 0.000 1.342 386 D CA -0.397 53.479 54.000 -0.207 0.000 0.807 386 D CB 0.436 41.094 40.800 -0.237 0.000 1.449 386 D HN 0.059 nan 8.370 nan 0.000 0.610 387 L N 3.145 124.268 121.223 -0.166 0.000 2.268 387 L HA 0.608 4.949 4.340 0.001 0.000 0.289 387 L C -0.313 176.576 176.870 0.031 0.000 1.064 387 L CA 0.316 55.117 54.840 -0.065 0.000 0.824 387 L CB -0.086 42.097 42.059 0.206 0.000 1.202 387 L HN 0.328 nan 8.230 nan 0.000 0.433 388 R N 3.286 123.730 120.500 -0.093 0.000 2.692 388 R HA 0.702 5.043 4.340 0.001 0.000 0.269 388 R C 0.444 176.682 176.300 -0.103 0.000 1.030 388 R CA -0.375 55.639 56.100 -0.143 0.000 0.882 388 R CB 0.550 30.415 30.300 -0.723 0.000 1.250 388 R HN 0.292 nan 8.270 nan 0.000 0.465 389 A N 1.229 124.033 122.820 -0.027 0.000 1.940 389 A HA -0.280 4.040 4.320 0.001 0.000 0.221 389 A C 2.194 179.761 177.584 -0.028 0.000 1.190 389 A CA 2.684 54.728 52.037 0.012 0.000 0.647 389 A CB -1.146 17.893 19.000 0.065 0.000 0.821 389 A HN 0.884 nan 8.150 nan 0.000 0.457 390 A N -0.524 122.235 122.820 -0.101 0.000 2.019 390 A HA -0.146 4.174 4.320 0.001 0.000 0.219 390 A C 1.536 179.072 177.584 -0.081 0.000 1.164 390 A CA 1.652 53.630 52.037 -0.098 0.000 0.644 390 A CB -0.424 18.476 19.000 -0.167 0.000 0.805 390 A HN 0.545 nan 8.150 nan 0.000 0.449 391 N N -0.322 118.321 118.700 -0.095 0.000 2.276 391 N HA 0.189 4.929 4.740 0.001 0.000 0.212 391 N C -0.519 174.997 175.510 0.009 0.000 1.127 391 N CA 0.149 53.166 53.050 -0.055 0.000 0.834 391 N CB 0.393 38.815 38.487 -0.108 0.000 1.014 391 N HN 0.250 nan 8.380 nan 0.000 0.491 392 I N 0.814 121.389 120.570 0.009 0.000 2.525 392 I HA 0.409 4.579 4.170 0.001 0.000 0.301 392 I C 0.270 176.383 176.117 -0.007 0.000 0.992 392 I CA -0.985 60.331 61.300 0.026 0.000 1.162 392 I CB 1.519 39.546 38.000 0.046 0.000 1.332 392 I HN -0.193 nan 8.210 nan 0.000 0.458 393 L N 4.376 125.582 121.223 -0.029 0.000 2.341 393 L HA 0.738 5.079 4.340 0.001 0.000 0.267 393 L C -0.737 176.068 176.870 -0.109 0.000 1.009 393 L CA -0.843 53.954 54.840 -0.072 0.000 0.819 393 L CB 2.427 44.435 42.059 -0.085 0.000 1.323 393 L HN 0.203 nan 8.230 nan 0.000 0.425 394 V N 0.304 120.113 119.914 -0.174 0.000 2.914 394 V HA 0.930 5.051 4.120 0.001 0.000 0.314 394 V C 0.155 176.070 176.094 -0.298 0.000 1.084 394 V CA -0.379 61.765 62.300 -0.261 0.000 0.963 394 V CB 1.738 33.305 31.823 -0.427 0.000 1.025 394 V HN 0.910 nan 8.190 nan 0.000 0.432 395 G N 0.728 109.356 108.800 -0.287 0.000 2.911 395 G HA2 0.579 4.539 3.960 0.001 0.000 0.299 395 G HA3 0.579 4.539 3.960 0.001 0.000 0.299 395 G C -1.257 173.520 174.900 -0.206 0.000 1.283 395 G CA -0.547 44.408 45.100 -0.240 0.000 0.805 395 G HN 0.536 nan 8.290 nan 0.000 0.548 396 E N 0.672 120.793 120.200 -0.131 0.000 2.413 396 E HA 0.165 4.516 4.350 0.001 0.000 0.263 396 E C 0.856 177.412 176.600 -0.072 0.000 1.015 396 E CA 0.587 56.936 56.400 -0.084 0.000 0.916 396 E CB 0.158 29.833 29.700 -0.042 0.000 0.947 396 E HN 0.554 nan 8.360 nan 0.000 0.440 397 N N 3.557 122.227 118.700 -0.050 0.000 2.815 397 N HA -0.222 4.519 4.740 0.001 0.000 0.249 397 N C -0.475 175.014 175.510 -0.034 0.000 1.114 397 N CA 0.695 53.728 53.050 -0.029 0.000 0.717 397 N CB -0.690 37.783 38.487 -0.024 0.000 1.074 397 N HN 0.690 nan 8.380 nan 0.000 0.555 398 L N -1.805 119.382 121.223 -0.060 0.000 3.970 398 L HA -0.286 4.055 4.340 0.001 0.000 0.425 398 L C 0.180 177.010 176.870 -0.066 0.000 1.162 398 L CA 0.631 55.435 54.840 -0.060 0.000 0.968 398 L CB -1.620 40.465 42.059 0.044 0.000 1.896 398 L HN 0.079 nan 8.230 nan 0.000 1.006 399 V N -0.640 119.218 119.914 -0.092 0.000 2.811 399 V HA 0.079 4.200 4.120 0.001 0.000 0.302 399 V C 0.735 176.773 176.094 -0.093 0.000 1.063 399 V CA 0.051 62.306 62.300 -0.076 0.000 1.088 399 V CB 1.576 33.352 31.823 -0.079 0.000 0.982 399 V HN 0.415 nan 8.190 nan 0.000 0.485 400 C N 4.884 124.149 119.300 -0.058 0.000 2.432 400 C HA 0.486 4.947 4.460 0.001 0.000 0.334 400 C C -0.148 174.822 174.990 -0.033 0.000 1.155 400 C CA -1.402 57.590 59.018 -0.043 0.000 1.335 400 C CB 0.534 28.276 27.740 0.004 0.000 1.964 400 C HN 0.862 nan 8.230 nan 0.000 0.444 401 K N 2.396 122.767 120.400 -0.047 0.000 2.244 401 K HA 0.609 4.930 4.320 0.001 0.000 0.260 401 K C -0.334 176.259 176.600 -0.012 0.000 0.951 401 K CA -0.565 55.696 56.287 -0.042 0.000 0.826 401 K CB 2.003 34.461 32.500 -0.070 0.000 1.108 401 K HN 0.413 nan 8.250 nan 0.000 0.433 402 V N 2.033 121.953 119.914 0.011 0.000 2.999 402 V HA 0.330 4.450 4.120 0.001 0.000 0.307 402 V C 0.369 176.461 176.094 -0.005 0.000 1.084 402 V CA 0.888 63.209 62.300 0.035 0.000 1.155 402 V CB 0.888 32.716 31.823 0.009 0.000 0.975 402 V HN 1.095 nan 8.190 nan 0.000 0.490 403 A N 3.153 125.992 122.820 0.031 0.000 2.321 403 A HA 0.542 4.862 4.320 0.001 0.000 0.293 403 A C -1.096 176.518 177.584 0.050 0.000 0.978 403 A CA -0.248 51.786 52.037 -0.006 0.000 0.550 403 A CB 0.398 19.368 19.000 -0.050 0.000 1.505 403 A HN 0.746 nan 8.150 nan 0.000 0.588 425 P HA 0.339 nan 4.420 nan 0.000 0.208 425 P C 0.741 178.295 177.300 0.423 0.000 1.863 425 P CA -0.117 63.201 63.100 0.364 0.000 1.037 425 P CB 0.405 32.211 31.700 0.177 0.000 1.881 426 I N 1.226 121.998 120.570 0.337 0.000 2.315 426 I HA -0.179 3.991 4.170 0.001 0.000 0.248 426 I C 1.872 178.107 176.117 0.197 0.000 1.117 426 I CA 1.224 62.650 61.300 0.210 0.000 1.404 426 I CB -0.308 37.755 38.000 0.105 0.000 1.071 426 I HN 0.230 nan 8.210 nan 0.000 0.419 427 K N -0.754 119.784 120.400 0.230 0.000 2.211 427 K HA -0.172 4.148 4.320 0.001 0.000 0.203 427 K C 1.776 178.428 176.600 0.087 0.000 1.050 427 K CA 1.096 57.417 56.287 0.056 0.000 0.945 427 K CB -0.025 32.357 32.500 -0.197 0.000 0.732 427 K HN 0.416 nan 8.250 nan 0.000 0.451 428 W N 1.008 122.468 121.300 0.265 0.000 3.211 428 W HA 0.118 4.779 4.660 0.001 0.000 0.292 428 W C 0.257 176.997 176.519 0.369 0.000 1.268 428 W CA -0.065 57.465 57.345 0.309 0.000 1.702 428 W CB 0.403 29.996 29.460 0.222 0.000 1.092 428 W HN -0.163 nan 8.180 nan 0.000 0.643 429 T N 1.068 115.879 114.554 0.429 0.000 2.867 429 T HA 0.529 4.879 4.350 0.001 0.000 0.282 429 T C 0.250 174.789 174.700 -0.267 0.000 1.000 429 T CA -0.361 61.856 62.100 0.195 0.000 1.042 429 T CB 1.938 70.922 68.868 0.194 0.000 0.973 429 T HN -0.059 nan 8.240 nan 0.000 0.465 430 A N 4.945 127.437 122.820 -0.546 0.000 2.425 430 A HA 0.412 4.732 4.320 0.001 0.000 0.242 430 A C -1.254 175.787 177.584 -0.906 0.000 1.077 430 A CA -1.086 50.197 52.037 -1.256 0.000 0.781 430 A CB -0.180 18.437 19.000 -0.638 0.000 1.020 430 A HN 0.535 nan 8.150 nan 0.000 0.494 431 P HA -0.252 nan 4.420 nan 0.000 0.213 431 P C 1.367 178.385 177.300 -0.470 0.000 1.170 431 P CA 1.847 64.591 63.100 -0.593 0.000 0.902 431 P CB -0.099 31.317 31.700 -0.474 0.000 0.789 432 E N 0.040 120.025 120.200 -0.358 0.000 2.284 432 E HA -0.220 4.130 4.350 0.001 0.000 0.200 432 E C 1.670 178.089 176.600 -0.302 0.000 1.008 432 E CA 1.912 58.194 56.400 -0.197 0.000 0.829 432 E CB -0.890 28.748 29.700 -0.103 0.000 0.744 432 E HN 0.222 nan 8.360 nan 0.000 0.491 433 A N 1.462 123.974 122.820 -0.513 0.000 1.924 433 A HA 0.420 4.740 4.320 0.001 0.000 0.211 433 A C 2.435 179.701 177.584 -0.530 0.000 1.198 433 A CA 0.930 52.467 52.037 -0.833 0.000 0.657 433 A CB -0.322 17.762 19.000 -1.526 0.000 0.852 433 A HN 0.350 nan 8.150 nan 0.000 0.454 434 A N -0.702 121.873 122.820 -0.409 0.000 2.070 434 A HA 0.109 4.429 4.320 0.001 0.000 0.220 434 A C 1.940 179.371 177.584 -0.255 0.000 1.159 434 A CA 1.535 53.425 52.037 -0.244 0.000 0.656 434 A CB -0.310 18.537 19.000 -0.255 0.000 0.800 434 A HN 0.462 nan 8.150 nan 0.000 0.453 435 L N -4.029 116.946 121.223 -0.414 0.000 2.641 435 L HA 0.173 4.513 4.340 0.001 0.000 0.207 435 L C 1.397 178.004 176.870 -0.438 0.000 1.049 435 L CA 0.318 54.816 54.840 -0.570 0.000 0.866 435 L CB 0.243 41.656 42.059 -1.077 0.000 1.264 435 L HN 0.364 nan 8.230 nan 0.000 0.483 436 Y N -0.035 120.207 120.300 -0.097 0.000 2.481 436 Y HA 0.428 4.978 4.550 0.001 0.000 0.247 436 Y C 1.595 177.466 175.900 -0.048 0.000 1.151 436 Y CA -0.273 57.787 58.100 -0.066 0.000 1.238 436 Y CB 0.011 38.425 38.460 -0.075 0.000 1.179 436 Y HN 0.191 nan 8.280 nan 0.000 0.524 437 G N 1.603 110.412 108.800 0.014 0.000 2.198 437 G HA2 -0.346 3.615 3.960 0.001 0.000 0.260 437 G HA3 -0.346 3.615 3.960 0.001 0.000 0.260 437 G C 0.100 175.046 174.900 0.076 0.000 1.025 437 G CA -0.122 45.028 45.100 0.082 0.000 0.769 437 G HN 0.441 nan 8.290 nan 0.000 0.507 438 R N -0.155 120.296 120.500 -0.082 0.000 2.593 438 R HA 0.469 4.809 4.340 0.001 0.000 0.282 438 R C -0.482 175.724 176.300 -0.157 0.000 1.300 438 R CA -0.525 55.555 56.100 -0.034 0.000 1.221 438 R CB 0.138 30.430 30.300 -0.014 0.000 1.157 438 R HN 0.175 nan 8.270 nan 0.000 0.555 439 F N 1.783 121.760 119.950 0.044 0.000 2.438 439 F HA 0.202 4.730 4.527 0.001 0.000 0.356 439 F C 1.201 177.038 175.800 0.063 0.000 1.099 439 F CA 0.094 58.128 58.000 0.056 0.000 1.185 439 F CB 1.204 40.238 39.000 0.056 0.000 1.115 439 F HN 0.396 nan 8.300 nan 0.000 0.526 440 T N 0.109 114.789 114.554 0.209 0.000 2.841 440 T HA 0.332 4.682 4.350 0.001 0.000 0.296 440 T C 0.491 175.318 174.700 0.212 0.000 1.166 440 T CA -0.742 61.460 62.100 0.171 0.000 1.007 440 T CB 1.343 70.277 68.868 0.109 0.000 1.253 440 T HN 0.377 nan 8.240 nan 0.000 0.511 441 I N 0.791 121.481 120.570 0.199 0.000 2.423 441 I HA -0.072 4.099 4.170 0.001 0.000 0.254 441 I C 1.911 178.204 176.117 0.294 0.000 1.151 441 I CA 1.571 63.035 61.300 0.273 0.000 1.421 441 I CB -0.363 37.783 38.000 0.242 0.000 1.079 441 I HN 0.511 nan 8.210 nan 0.000 0.431 442 K N 0.029 120.541 120.400 0.188 0.000 2.103 442 K HA 0.001 4.321 4.320 0.001 0.000 0.204 442 K C 2.341 179.068 176.600 0.213 0.000 1.052 442 K CA 1.386 57.761 56.287 0.147 0.000 0.945 442 K CB -0.990 31.566 32.500 0.094 0.000 0.722 442 K HN 0.498 nan 8.250 nan 0.000 0.443 443 S N 1.141 116.962 115.700 0.202 0.000 2.474 443 S HA -0.125 4.345 4.470 0.001 0.000 0.235 443 S C 1.437 176.250 174.600 0.354 0.000 0.997 443 S CA 1.158 59.483 58.200 0.208 0.000 0.949 443 S CB -0.019 63.207 63.200 0.043 0.000 0.766 443 S HN 0.100 nan 8.310 nan 0.000 0.517 444 D N 1.130 121.772 120.400 0.404 0.000 2.162 444 D HA 0.041 4.681 4.640 0.001 0.000 0.203 444 D C 2.047 178.733 176.300 0.644 0.000 0.967 444 D CA 0.803 55.117 54.000 0.523 0.000 0.840 444 D CB -0.338 40.783 40.800 0.535 0.000 0.972 444 D HN 0.307 nan 8.370 nan 0.000 0.482 445 V N 1.096 121.284 119.914 0.457 0.000 2.392 445 V HA -0.219 3.901 4.120 0.001 0.000 0.249 445 V C 2.202 178.518 176.094 0.370 0.000 1.059 445 V CA 1.328 63.718 62.300 0.149 0.000 1.051 445 V CB -0.478 31.234 31.823 -0.185 0.000 0.658 445 V HN 0.422 nan 8.190 nan 0.000 0.455 446 W N 1.387 122.849 121.300 0.269 0.000 2.335 446 W HA -0.224 4.436 4.660 0.001 0.000 0.311 446 W C 2.500 179.296 176.519 0.461 0.000 1.213 446 W CA 2.259 59.822 57.345 0.365 0.000 1.274 446 W CB -0.556 29.072 29.460 0.280 0.000 1.148 446 W HN 0.403 nan 8.180 nan 0.000 0.498 447 S N 0.636 116.795 115.700 0.764 0.000 2.399 447 S HA -0.219 4.252 4.470 0.001 0.000 0.231 447 S C 1.554 176.476 174.600 0.537 0.000 1.022 447 S CA 1.390 59.989 58.200 0.665 0.000 0.983 447 S CB -1.123 62.427 63.200 0.583 0.000 0.803 447 S HN 0.306 nan 8.310 nan 0.000 0.480 448 F N 2.964 123.152 119.950 0.397 0.000 2.069 448 F HA -0.034 4.493 4.527 0.001 0.000 0.298 448 F C 2.423 178.350 175.800 0.211 0.000 1.113 448 F CA 1.402 59.596 58.000 0.323 0.000 1.214 448 F CB -1.108 38.094 39.000 0.337 0.000 0.978 448 F HN 0.229 nan 8.300 nan 0.000 0.474 449 G N 1.067 110.000 108.800 0.220 0.000 2.469 449 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 449 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 449 G C 1.641 176.720 174.900 0.299 0.000 1.150 449 G CA 1.180 46.262 45.100 -0.030 0.000 0.763 449 G HN 0.372 nan 8.290 nan 0.000 0.561 450 I N 0.629 121.479 120.570 0.466 0.000 2.208 450 I HA -0.098 4.072 4.170 0.001 0.000 0.245 450 I C 2.608 178.830 176.117 0.174 0.000 1.097 450 I CA 0.696 62.142 61.300 0.243 0.000 1.363 450 I CB -1.268 36.808 38.000 0.127 0.000 1.051 450 I HN 0.156 nan 8.210 nan 0.000 0.413 451 L N 0.872 122.215 121.223 0.200 0.000 2.131 451 L HA -0.137 4.203 4.340 0.001 0.000 0.210 451 L C 2.329 179.153 176.870 -0.077 0.000 1.092 451 L CA 1.594 56.494 54.840 0.099 0.000 0.759 451 L CB -0.742 41.337 42.059 0.034 0.000 0.903 451 L HN 0.131 nan 8.230 nan 0.000 0.435 452 L N -0.788 120.314 121.223 -0.200 0.000 2.083 452 L HA -0.214 4.127 4.340 0.001 0.000 0.209 452 L C 2.532 179.360 176.870 -0.070 0.000 1.083 452 L CA 1.753 56.476 54.840 -0.195 0.000 0.752 452 L CB -1.191 40.721 42.059 -0.244 0.000 0.899 452 L HN 0.517 nan 8.230 nan 0.000 0.433 453 T N -3.188 111.366 114.554 -0.001 0.000 2.788 453 T HA -0.181 4.170 4.350 0.001 0.000 0.268 453 T C 1.552 176.245 174.700 -0.011 0.000 1.044 453 T CA 1.201 63.295 62.100 -0.010 0.000 1.139 453 T CB -0.255 68.588 68.868 -0.041 0.000 0.867 453 T HN 0.409 nan 8.240 nan 0.000 0.454 454 E N 1.309 121.527 120.200 0.031 0.000 2.051 454 E HA -0.024 4.326 4.350 0.001 0.000 0.192 454 E C 2.321 178.940 176.600 0.033 0.000 0.991 454 E CA 1.258 57.700 56.400 0.068 0.000 0.799 454 E CB -0.420 29.374 29.700 0.158 0.000 0.748 454 E HN 0.482 nan 8.360 nan 0.000 0.449 455 L N 0.894 122.122 121.223 0.009 0.000 2.083 455 L HA -0.154 4.187 4.340 0.001 0.000 0.209 455 L C 2.459 179.323 176.870 -0.009 0.000 1.083 455 L CA 1.487 56.327 54.840 -0.000 0.000 0.752 455 L CB -0.613 41.431 42.059 -0.025 0.000 0.899 455 L HN 0.210 nan 8.230 nan 0.000 0.433 456 T N -3.870 110.670 114.554 -0.022 0.000 3.081 456 T HA -0.035 4.315 4.350 0.001 0.000 0.255 456 T C 1.518 176.207 174.700 -0.018 0.000 1.113 456 T CA 1.061 63.147 62.100 -0.024 0.000 1.082 456 T CB -0.183 68.661 68.868 -0.040 0.000 0.939 456 T HN 0.459 nan 8.240 nan 0.000 0.506 457 T N -1.060 113.484 114.554 -0.017 0.000 3.043 457 T HA 0.287 4.637 4.350 0.001 0.000 0.272 457 T C 0.331 175.023 174.700 -0.014 0.000 0.990 457 T CA -0.602 61.487 62.100 -0.018 0.000 0.897 457 T CB -0.334 68.519 68.868 -0.024 0.000 1.111 457 T HN 0.277 nan 8.240 nan 0.000 0.529 458 K N 1.039 121.433 120.400 -0.009 0.000 3.393 458 K HA -0.161 4.160 4.320 0.001 0.000 0.272 458 K C 0.930 177.527 176.600 -0.004 0.000 1.004 458 K CA 0.444 56.722 56.287 -0.015 0.000 0.764 458 K CB -2.007 30.468 32.500 -0.042 0.000 1.373 458 K HN 0.963 nan 8.250 nan 0.000 0.458 459 G N -0.375 108.440 108.800 0.025 0.000 2.296 459 G HA2 -0.207 3.754 3.960 0.001 0.000 0.188 459 G HA3 -0.207 3.754 3.960 0.001 0.000 0.188 459 G C -0.126 174.818 174.900 0.073 0.000 1.000 459 G CA -0.418 44.711 45.100 0.048 0.000 0.672 459 G HN 0.164 nan 8.290 nan 0.000 0.483 460 R N 0.930 121.460 120.500 0.050 0.000 2.590 460 R HA 0.455 4.795 4.340 0.001 0.000 0.274 460 R C 0.775 177.117 176.300 0.070 0.000 1.061 460 R CA -0.409 55.718 56.100 0.045 0.000 1.081 460 R CB 0.597 30.902 30.300 0.007 0.000 0.984 460 R HN 0.177 nan 8.270 nan 0.000 0.448 461 V N 6.082 126.044 119.914 0.080 0.000 2.673 461 V HA 0.021 4.141 4.120 0.001 0.000 0.303 461 V C -1.430 174.612 176.094 -0.087 0.000 1.046 461 V CA -0.701 61.641 62.300 0.069 0.000 1.126 461 V CB 0.518 32.395 31.823 0.092 0.000 0.934 461 V HN 0.682 nan 8.190 nan 0.000 0.487 462 P HA 0.121 nan 4.420 nan 0.000 0.272 462 P C -0.873 176.287 177.300 -0.234 0.000 1.240 462 P CA -0.135 62.699 63.100 -0.442 0.000 0.791 462 P CB 0.093 31.315 31.700 -0.798 0.000 0.978 463 Y N -2.413 117.801 120.300 -0.143 0.000 3.018 463 Y HA -0.151 4.400 4.550 0.001 0.000 0.181 463 Y C -1.643 174.225 175.900 -0.053 0.000 1.542 463 Y CA -0.395 57.665 58.100 -0.067 0.000 0.975 463 Y CB -2.838 35.575 38.460 -0.079 0.000 1.379 463 Y HN 0.377 nan 8.280 nan 0.000 0.423 464 P HA 0.208 nan 4.420 nan 0.000 0.267 464 P C 1.113 178.433 177.300 0.034 0.000 1.205 464 P CA 1.432 64.549 63.100 0.029 0.000 0.765 464 P CB 1.247 32.952 31.700 0.009 0.000 0.828 465 G N 2.495 111.310 108.800 0.025 0.000 2.249 465 G HA2 -0.259 3.702 3.960 0.001 0.000 0.273 465 G HA3 -0.259 3.702 3.960 0.001 0.000 0.273 465 G C -0.021 174.882 174.900 0.005 0.000 1.036 465 G CA -0.017 45.091 45.100 0.013 0.000 0.824 465 G HN 0.515 nan 8.290 nan 0.000 0.504 466 M N 0.061 119.670 119.600 0.015 0.000 2.321 466 M HA 0.524 5.004 4.480 0.001 0.000 0.315 466 M C 0.775 177.069 176.300 -0.010 0.000 1.052 466 M CA -0.962 54.331 55.300 -0.011 0.000 0.936 466 M CB 2.436 35.025 32.600 -0.018 0.000 1.639 466 M HN 0.366 nan 8.290 nan 0.000 0.433 467 V N 0.941 120.840 119.914 -0.026 0.000 3.336 467 V HA 0.368 4.489 4.120 0.001 0.000 0.304 467 V C 0.829 176.895 176.094 -0.046 0.000 1.073 467 V CA -0.410 61.878 62.300 -0.020 0.000 1.074 467 V CB 0.614 32.425 31.823 -0.020 0.000 1.161 467 V HN 0.878 nan 8.190 nan 0.000 0.460 468 N N 0.427 119.107 118.700 -0.034 0.000 2.244 468 N HA -0.105 4.636 4.740 0.001 0.000 0.183 468 N C 1.711 177.167 175.510 -0.090 0.000 1.016 468 N CA 1.717 54.734 53.050 -0.056 0.000 0.866 468 N CB -0.777 37.700 38.487 -0.018 0.000 0.980 468 N HN 0.764 nan 8.380 nan 0.000 0.430 469 R N 1.217 121.671 120.500 -0.077 0.000 2.120 469 R HA -0.011 4.329 4.340 0.001 0.000 0.234 469 R C 1.784 178.022 176.300 -0.104 0.000 1.123 469 R CA 1.128 57.177 56.100 -0.085 0.000 0.975 469 R CB 0.005 30.264 30.300 -0.068 0.000 0.866 469 R HN 0.268 nan 8.270 nan 0.000 0.446 470 E N -1.007 119.126 120.200 -0.111 0.000 2.106 470 E HA -0.135 4.216 4.350 0.001 0.000 0.192 470 E C 1.803 178.291 176.600 -0.187 0.000 0.984 470 E CA 1.362 57.681 56.400 -0.136 0.000 0.806 470 E CB 0.135 29.757 29.700 -0.131 0.000 0.750 470 E HN 0.098 nan 8.360 nan 0.000 0.458 471 V N 1.024 120.793 119.914 -0.240 0.000 2.295 471 V HA -0.264 3.856 4.120 0.001 0.000 0.246 471 V C 2.256 178.174 176.094 -0.293 0.000 1.049 471 V CA 1.485 63.541 62.300 -0.407 0.000 1.024 471 V CB -0.382 31.127 31.823 -0.524 0.000 0.648 471 V HN 0.296 nan 8.190 nan 0.000 0.447 472 L N -0.311 120.788 121.223 -0.207 0.000 2.046 472 L HA -0.188 4.152 4.340 0.001 0.000 0.208 472 L C 2.397 179.189 176.870 -0.130 0.000 1.077 472 L CA 1.627 56.366 54.840 -0.167 0.000 0.747 472 L CB -0.681 41.290 42.059 -0.147 0.000 0.896 472 L HN 0.346 nan 8.230 nan 0.000 0.432 473 D N -0.579 119.751 120.400 -0.117 0.000 2.104 473 D HA -0.197 4.443 4.640 0.001 0.000 0.194 473 D C 2.351 178.611 176.300 -0.067 0.000 0.994 473 D CA 1.170 55.118 54.000 -0.087 0.000 0.830 473 D CB -0.073 40.674 40.800 -0.088 0.000 0.959 473 D HN 0.279 nan 8.370 nan 0.000 0.452 474 Q N -0.055 119.698 119.800 -0.078 0.000 2.163 474 Q HA 0.019 4.359 4.340 0.001 0.000 0.198 474 Q C 2.422 178.475 176.000 0.088 0.000 0.954 474 Q CA 0.319 56.109 55.803 -0.022 0.000 0.851 474 Q CB 0.057 28.731 28.738 -0.106 0.000 0.928 474 Q HN 0.193 nan 8.270 nan 0.000 0.459 475 V N 1.819 121.762 119.914 0.049 0.000 2.490 475 V HA -0.202 3.918 4.120 0.001 0.000 0.250 475 V C 2.183 178.318 176.094 0.069 0.000 1.061 475 V CA 1.499 63.854 62.300 0.092 0.000 1.064 475 V CB -0.365 31.495 31.823 0.061 0.000 0.670 475 V HN 0.280 nan 8.190 nan 0.000 0.461 476 E N 0.324 120.528 120.200 0.007 0.000 2.150 476 E HA -0.142 4.208 4.350 0.001 0.000 0.193 476 E C 2.300 178.915 176.600 0.026 0.000 0.985 476 E CA 0.931 57.331 56.400 0.000 0.000 0.814 476 E CB -0.144 29.535 29.700 -0.035 0.000 0.752 476 E HN 0.577 nan 8.360 nan 0.000 0.466 477 R N -0.884 119.636 120.500 0.034 0.000 2.310 477 R HA 0.083 4.424 4.340 0.001 0.000 0.202 477 R C 1.216 177.561 176.300 0.074 0.000 0.933 477 R CA 0.585 56.710 56.100 0.043 0.000 1.054 477 R CB 0.532 30.849 30.300 0.028 0.000 0.985 477 R HN 0.224 nan 8.270 nan 0.000 0.489 478 G N -0.006 108.855 108.800 0.102 0.000 2.192 478 G HA2 -0.305 3.656 3.960 0.001 0.000 0.193 478 G HA3 -0.305 3.656 3.960 0.001 0.000 0.193 478 G C -0.084 174.900 174.900 0.141 0.000 0.999 478 G CA -0.342 44.825 45.100 0.113 0.000 0.659 478 G HN 0.311 nan 8.290 nan 0.000 0.503 479 Y N 2.489 122.814 120.300 0.041 0.000 2.757 479 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 479 Y C 0.646 176.587 175.900 0.068 0.000 1.263 479 Y CA 0.169 58.297 58.100 0.046 0.000 1.493 479 Y CB 0.470 38.943 38.460 0.021 0.000 1.342 479 Y HN 0.274 nan 8.280 nan 0.000 0.627 480 R N 5.233 125.220 120.500 -0.855 0.000 2.604 480 R HA 0.240 4.580 4.340 0.001 0.000 0.270 480 R C -1.011 174.795 176.300 -0.823 0.000 1.052 480 R CA -1.050 54.674 56.100 -0.626 0.000 0.902 480 R CB 1.628 31.843 30.300 -0.142 0.000 1.233 480 R HN 0.875 nan 8.270 nan 0.000 0.455 481 M N 4.693 123.932 119.600 -0.601 0.000 2.261 481 M HA 0.013 4.493 4.480 0.001 0.000 0.350 481 M C -1.530 174.737 176.300 -0.056 0.000 1.343 481 M CA -0.331 54.756 55.300 -0.355 0.000 1.003 481 M CB 0.330 32.653 32.600 -0.462 0.000 1.848 481 M HN 0.215 nan 8.290 nan 0.000 0.456 482 P HA -0.013 nan 4.420 nan 0.000 0.288 482 P C -0.632 176.376 177.300 -0.487 0.000 1.291 482 P CA -0.530 62.529 63.100 -0.068 0.000 0.766 482 P CB 0.342 32.029 31.700 -0.021 0.000 1.242 483 C N 2.327 121.241 119.300 -0.643 0.000 2.540 483 C HA 0.275 4.735 4.460 0.001 0.000 0.377 483 C C -1.702 173.128 174.990 -0.268 0.000 1.274 483 C CA -1.499 57.111 59.018 -0.680 0.000 1.718 483 C CB -1.448 26.090 27.740 -0.337 0.000 2.391 483 C HN 0.394 nan 8.230 nan 0.000 0.565 484 P HA 0.159 nan 4.420 nan 0.000 0.269 484 P C -2.529 174.734 177.300 -0.062 0.000 1.217 484 P CA -0.870 62.167 63.100 -0.105 0.000 0.783 484 P CB -0.442 31.208 31.700 -0.083 0.000 0.898 485 P HA -0.154 nan 4.420 nan 0.000 0.260 485 P C 0.350 177.651 177.300 0.002 0.000 1.147 485 P CA 1.083 64.174 63.100 -0.015 0.000 0.758 485 P CB -0.377 31.315 31.700 -0.012 0.000 0.744 486 E N -1.469 118.740 120.200 0.015 0.000 3.065 486 E HA -0.295 4.056 4.350 0.001 0.000 0.277 486 E C 0.040 176.682 176.600 0.069 0.000 1.008 486 E CA 0.370 56.795 56.400 0.042 0.000 0.864 486 E CB -1.815 27.913 29.700 0.047 0.000 1.439 486 E HN 0.490 nan 8.360 nan 0.000 0.445 487 C N 1.876 121.201 119.300 0.041 0.000 2.281 487 C HA 0.336 4.797 4.460 0.001 0.000 0.336 487 C C -1.863 173.178 174.990 0.084 0.000 1.217 487 C CA -2.073 56.976 59.018 0.051 0.000 1.730 487 C CB -0.236 27.498 27.740 -0.010 0.000 2.338 487 C HN 0.081 nan 8.230 nan 0.000 0.521 488 P HA 0.012 nan 4.420 nan 0.000 0.267 488 P C 0.612 178.005 177.300 0.155 0.000 1.195 488 P CA 0.589 63.794 63.100 0.175 0.000 0.773 488 P CB 0.479 32.339 31.700 0.266 0.000 0.837 489 E N 0.667 120.951 120.200 0.141 0.000 2.371 489 E HA -0.080 4.270 4.350 0.001 0.000 0.194 489 E C 1.322 178.009 176.600 0.145 0.000 1.012 489 E CA 0.945 57.427 56.400 0.137 0.000 0.860 489 E CB -0.685 29.078 29.700 0.105 0.000 0.811 489 E HN 0.485 nan 8.360 nan 0.000 0.502 490 S N 1.547 117.350 115.700 0.172 0.000 2.399 490 S HA -0.086 4.385 4.470 0.001 0.000 0.231 490 S C 2.141 176.944 174.600 0.340 0.000 1.022 490 S CA 0.424 58.768 58.200 0.241 0.000 0.983 490 S CB -0.607 62.732 63.200 0.231 0.000 0.803 490 S HN 0.169 nan 8.310 nan 0.000 0.480 491 L N 1.019 122.421 121.223 0.298 0.000 1.994 491 L HA -0.168 4.172 4.340 0.001 0.000 0.208 491 L C 2.904 179.823 176.870 0.083 0.000 1.071 491 L CA 2.229 57.167 54.840 0.163 0.000 0.745 491 L CB -0.711 41.361 42.059 0.021 0.000 0.892 491 L HN 0.544 nan 8.230 nan 0.000 0.431 492 H N -0.559 118.487 119.070 -0.039 0.000 2.387 492 H HA -0.209 4.348 4.556 0.000 0.000 0.299 492 H C 1.741 176.958 175.328 -0.185 0.000 1.099 492 H CA 1.329 57.305 56.048 -0.119 0.000 1.315 492 H CB 0.367 30.097 29.762 -0.053 0.000 1.380 492 H HN 0.384 nan 8.280 nan 0.000 0.513 493 D N 0.701 121.038 120.400 -0.106 0.000 2.123 493 D HA -0.160 4.481 4.640 0.001 0.000 0.196 493 D C 2.192 178.309 176.300 -0.305 0.000 0.992 493 D CA 0.713 54.582 54.000 -0.219 0.000 0.833 493 D CB -0.303 40.429 40.800 -0.114 0.000 0.954 493 D HN 0.343 nan 8.370 nan 0.000 0.455 494 L N -0.028 121.027 121.223 -0.279 0.000 2.376 494 L HA -0.001 4.339 4.340 0.001 0.000 0.219 494 L C 2.110 178.718 176.870 -0.437 0.000 1.133 494 L CA 0.747 55.372 54.840 -0.357 0.000 0.816 494 L CB -0.075 41.775 42.059 -0.349 0.000 0.933 494 L HN -0.038 nan 8.230 nan 0.000 0.449 495 M N -2.529 116.734 119.600 -0.561 0.000 2.160 495 M HA -0.176 4.305 4.480 0.001 0.000 0.264 495 M C 2.329 177.723 176.300 -1.510 0.000 1.073 495 M CA 1.335 55.952 55.300 -1.139 0.000 1.142 495 M CB -0.657 31.264 32.600 -1.132 0.000 1.358 495 M HN 0.244 nan 8.290 nan 0.000 0.422 496 C N 0.319 119.082 119.300 -0.894 0.000 2.422 496 C HA -0.138 4.322 4.460 0.001 0.000 0.279 496 C C 2.731 177.487 174.990 -0.390 0.000 1.305 496 C CA 0.907 59.615 59.018 -0.517 0.000 1.757 496 C CB -1.004 26.500 27.740 -0.392 0.000 1.962 496 C HN 0.554 nan 8.230 nan 0.000 0.499 497 Q N -0.621 118.931 119.800 -0.413 0.000 2.084 497 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 497 Q C 2.271 178.083 176.000 -0.314 0.000 0.978 497 Q CA 1.947 57.554 55.803 -0.327 0.000 0.844 497 Q CB -0.210 28.317 28.738 -0.352 0.000 0.898 497 Q HN 0.713 nan 8.270 nan 0.000 0.426 498 C N -0.799 118.238 119.300 -0.438 0.000 2.419 498 C HA -0.113 4.348 4.460 0.001 0.000 0.283 498 C C 1.013 175.858 174.990 -0.242 0.000 1.373 498 C CA 0.078 58.888 59.018 -0.347 0.000 1.781 498 C CB -0.864 26.633 27.740 -0.405 0.000 1.886 498 C HN 0.620 nan 8.230 nan 0.000 0.520 499 W N 1.229 122.297 121.300 -0.386 0.000 3.194 499 W HA 0.317 4.977 4.660 0.000 0.000 0.408 499 W C 0.606 177.030 176.519 -0.158 0.000 1.072 499 W CA -1.034 55.904 57.345 -0.678 0.000 1.953 499 W CB -0.999 27.938 29.460 -0.871 0.000 1.091 499 W HN 0.275 nan 8.180 nan 0.000 0.699 500 R N 1.425 122.008 120.500 0.138 0.000 2.585 500 R HA -0.045 4.295 4.340 0.001 0.000 0.275 500 R C 1.644 178.117 176.300 0.288 0.000 1.018 500 R CA 0.197 56.387 56.100 0.150 0.000 1.072 500 R CB 0.955 31.287 30.300 0.053 0.000 0.953 500 R HN 0.073 nan 8.270 nan 0.000 0.419 501 K N 1.842 122.381 120.400 0.230 0.000 2.044 501 K HA -0.166 4.154 4.320 0.001 0.000 0.210 501 K C -0.124 176.565 176.600 0.149 0.000 1.049 501 K CA 1.636 58.048 56.287 0.209 0.000 0.927 501 K CB 0.166 32.743 32.500 0.129 0.000 0.713 501 K HN 0.457 nan 8.250 nan 0.000 0.443 502 D N 0.747 121.209 120.400 0.104 0.000 2.339 502 D HA 0.084 4.724 4.640 0.001 0.000 0.241 502 D C -1.938 174.403 176.300 0.068 0.000 1.183 502 D CA -2.079 51.961 54.000 0.066 0.000 0.859 502 D CB 1.578 42.401 40.800 0.038 0.000 1.067 502 D HN 0.095 nan 8.370 nan 0.000 0.484 503 P HA -0.114 nan 4.420 nan 0.000 0.221 503 P C 1.226 178.555 177.300 0.047 0.000 1.150 503 P CA 0.619 63.767 63.100 0.080 0.000 0.800 503 P CB 0.218 31.956 31.700 0.064 0.000 0.787 504 E N 0.286 120.502 120.200 0.027 0.000 2.501 504 E HA -0.207 4.143 4.350 0.001 0.000 0.203 504 E C 0.987 177.580 176.600 -0.013 0.000 1.072 504 E CA 1.193 57.598 56.400 0.008 0.000 0.885 504 E CB -0.407 29.296 29.700 0.005 0.000 0.813 504 E HN 0.262 nan 8.360 nan 0.000 0.556 505 E N 0.553 120.744 120.200 -0.014 0.000 2.290 505 E HA 0.126 4.476 4.350 0.001 0.000 0.199 505 E C 0.331 176.880 176.600 -0.085 0.000 0.912 505 E CA -0.085 56.286 56.400 -0.048 0.000 0.924 505 E CB 0.129 29.808 29.700 -0.035 0.000 0.901 505 E HN 0.106 nan 8.360 nan 0.000 0.487 506 R N 2.135 122.603 120.500 -0.053 0.000 2.587 506 R HA -0.040 4.300 4.340 0.001 0.000 0.268 506 R C -2.257 173.942 176.300 -0.169 0.000 0.978 506 R CA -0.223 55.819 56.100 -0.096 0.000 1.097 506 R CB -0.249 30.043 30.300 -0.013 0.000 0.917 506 R HN 0.017 nan 8.270 nan 0.000 0.414 507 P HA 0.068 nan 4.420 nan 0.000 0.276 507 P C -0.618 176.524 177.300 -0.263 0.000 1.244 507 P CA -0.549 62.363 63.100 -0.313 0.000 0.801 507 P CB 0.723 32.128 31.700 -0.491 0.000 1.006 508 T N -1.688 112.769 114.554 -0.163 0.000 2.860 508 T HA 0.164 4.514 4.350 0.001 0.000 0.299 508 T C 0.969 175.554 174.700 -0.192 0.000 1.045 508 T CA -0.093 61.930 62.100 -0.130 0.000 1.071 508 T CB -0.237 68.639 68.868 0.013 0.000 0.985 508 T HN 0.095 nan 8.240 nan 0.000 0.537 509 F N 0.095 120.016 119.950 -0.048 0.000 2.202 509 F HA -0.008 4.519 4.527 0.001 0.000 0.301 509 F C 2.629 178.404 175.800 -0.042 0.000 1.082 509 F CA 1.618 59.551 58.000 -0.112 0.000 1.313 509 F CB -0.540 38.396 39.000 -0.107 0.000 1.024 509 F HN 0.793 nan 8.300 nan 0.000 0.495 510 E N -0.790 119.497 120.200 0.146 0.000 2.072 510 E HA -0.271 4.079 4.350 0.001 0.000 0.191 510 E C 2.157 178.818 176.600 0.102 0.000 0.985 510 E CA 1.187 57.654 56.400 0.111 0.000 0.801 510 E CB -0.321 29.437 29.700 0.097 0.000 0.750 510 E HN 0.513 nan 8.360 nan 0.000 0.452 511 Y N 1.121 121.411 120.300 -0.016 0.000 2.133 511 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 511 Y C 2.032 177.934 175.900 0.004 0.000 1.134 511 Y CA 1.528 59.618 58.100 -0.016 0.000 1.133 511 Y CB -0.412 38.009 38.460 -0.066 0.000 0.987 511 Y HN -0.007 nan 8.280 nan 0.000 0.502 512 L N 0.369 121.692 121.223 0.167 0.000 2.021 512 L HA -0.354 3.986 4.340 0.001 0.000 0.215 512 L C 2.750 179.686 176.870 0.111 0.000 1.074 512 L CA 2.216 57.106 54.840 0.083 0.000 0.760 512 L CB -0.768 41.141 42.059 -0.249 0.000 0.889 512 L HN 0.383 nan 8.230 nan 0.000 0.433 513 Q N -0.292 119.550 119.800 0.070 0.000 2.050 513 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 513 Q C 2.234 178.277 176.000 0.072 0.000 0.980 513 Q CA 1.996 57.855 55.803 0.092 0.000 0.840 513 Q CB -0.139 28.655 28.738 0.093 0.000 0.898 513 Q HN 0.509 nan 8.270 nan 0.000 0.424 514 A N 0.198 123.029 122.820 0.019 0.000 1.898 514 A HA -0.163 4.157 4.320 0.001 0.000 0.216 514 A C 1.910 179.475 177.584 -0.031 0.000 1.181 514 A CA 1.191 53.214 52.037 -0.024 0.000 0.620 514 A CB -1.043 17.912 19.000 -0.076 0.000 0.819 514 A HN 0.656 nan 8.150 nan 0.000 0.442 515 F N 0.454 120.273 119.950 -0.219 0.000 2.126 515 F HA -0.174 4.353 4.527 0.000 0.000 0.299 515 F C 1.728 177.527 175.800 -0.001 0.000 1.096 515 F CA 1.879 59.779 58.000 -0.165 0.000 1.255 515 F CB -0.091 38.795 39.000 -0.190 0.000 0.997 515 F HN 0.142 nan 8.300 nan 0.000 0.479 516 L N -0.428 120.838 121.223 0.072 0.000 2.418 516 L HA -0.042 4.298 4.340 0.001 0.000 0.218 516 L C 2.132 178.996 176.870 -0.011 0.000 1.125 516 L CA 0.751 55.596 54.840 0.009 0.000 0.835 516 L CB -0.480 41.673 42.059 0.157 0.000 0.953 516 L HN 0.111 nan 8.230 nan 0.000 0.454 517 E N 0.049 120.249 120.200 -0.001 0.000 2.158 517 E HA -0.153 4.198 4.350 0.001 0.000 0.191 517 E C 0.699 177.294 176.600 -0.007 0.000 0.982 517 E CA 0.882 57.290 56.400 0.014 0.000 0.823 517 E CB 0.297 30.009 29.700 0.020 0.000 0.766 517 E HN 0.362 nan 8.360 nan 0.000 0.468 518 D N -1.048 119.306 120.400 -0.077 0.000 2.363 518 D HA -0.016 4.625 4.640 0.001 0.000 0.214 518 D C 0.709 176.900 176.300 -0.181 0.000 1.093 518 D CA -0.104 53.837 54.000 -0.099 0.000 0.837 518 D CB 0.003 40.732 40.800 -0.118 0.000 0.948 518 D HN 0.154 nan 8.370 nan 0.000 0.507 519 Y N 0.478 120.548 120.300 -0.383 0.000 2.102 519 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 519 Y C 1.259 176.820 175.900 -0.564 0.000 1.178 519 Y CA 1.696 59.401 58.100 -0.659 0.000 1.146 519 Y CB -0.264 37.718 38.460 -0.796 0.000 0.968 519 Y HN -0.056 nan 8.280 nan 0.000 0.504 520 F N -1.244 118.638 119.950 -0.114 0.000 2.811 520 F HA 0.016 4.543 4.527 0.000 0.000 0.301 520 F C 1.964 177.693 175.800 -0.119 0.000 1.151 520 F CA 1.066 58.992 58.000 -0.124 0.000 1.412 520 F CB -0.148 38.833 39.000 -0.033 0.000 1.113 520 F HN -0.029 nan 8.300 nan 0.000 0.579 521 T N -2.450 112.086 114.554 -0.030 0.000 3.085 521 T HA -0.003 4.347 4.350 0.001 0.000 0.241 521 T C 2.022 176.665 174.700 -0.096 0.000 0.988 521 T CA 0.853 62.933 62.100 -0.034 0.000 1.117 521 T CB 0.061 68.919 68.868 -0.015 0.000 0.978 521 T HN -0.004 nan 8.240 nan 0.000 0.454 522 S N 1.048 116.653 115.700 -0.157 0.000 2.439 522 S HA 0.037 4.508 4.470 0.001 0.000 0.224 522 S C 1.957 176.437 174.600 -0.201 0.000 1.029 522 S CA 0.792 58.901 58.200 -0.151 0.000 0.946 522 S CB -0.036 63.081 63.200 -0.137 0.000 0.797 522 S HN 0.434 nan 8.310 nan 0.000 0.504 523 T N 0.920 115.250 114.554 -0.375 0.000 3.085 523 T HA 0.186 4.537 4.350 0.001 0.000 0.241 523 T C 0.141 174.570 174.700 -0.452 0.000 0.988 523 T CA 0.290 62.125 62.100 -0.442 0.000 1.117 523 T CB 0.219 68.654 68.868 -0.721 0.000 0.978 523 T HN 0.111 nan 8.240 nan 0.000 0.454 524 E N 1.905 121.731 120.200 -0.623 0.000 3.132 524 E HA 0.212 4.562 4.350 0.001 0.000 0.241 524 E C -2.364 174.182 176.600 -0.090 0.000 1.196 524 E CA -1.420 54.771 56.400 -0.347 0.000 0.869 524 E CB 1.700 31.142 29.700 -0.431 0.000 1.387 524 E HN 0.292 nan 8.360 nan 0.000 0.393 525 P HA 0.064 nan 4.420 nan 0.000 0.255 525 P C 0.316 177.679 177.300 0.106 0.000 1.248 525 P CA 0.312 63.451 63.100 0.064 0.000 0.807 525 P CB 0.691 32.396 31.700 0.009 0.000 1.150 526 Q N -0.383 119.485 119.800 0.113 0.000 2.182 526 Q HA 0.145 4.485 4.340 0.001 0.000 0.305 526 Q C -0.719 175.371 176.000 0.150 0.000 0.880 526 Q CA -0.677 55.188 55.803 0.102 0.000 1.131 526 Q CB 0.277 29.046 28.738 0.051 0.000 1.237 526 Q HN 0.295 nan 8.270 nan 0.000 0.447 527 Y N 1.798 122.169 120.300 0.119 0.000 2.335 527 Y HA 0.182 4.733 4.550 0.001 0.000 0.331 527 Y C -0.341 175.622 175.900 0.106 0.000 1.094 527 Y CA 0.010 58.208 58.100 0.163 0.000 1.253 527 Y CB 0.730 39.415 38.460 0.375 0.000 1.203 527 Y HN -0.014 nan 8.280 nan 0.000 0.508 528 Q N 7.971 127.456 119.800 -0.525 0.000 2.312 528 Q HA 0.363 4.703 4.340 0.001 0.000 0.263 528 Q C -2.514 173.011 176.000 -0.792 0.000 0.995 528 Q CA -2.171 53.348 55.803 -0.474 0.000 0.853 528 Q CB 1.712 30.318 28.738 -0.221 0.000 1.300 528 Q HN 0.611 nan 8.270 nan 0.000 0.448 529 P HA 0.112 nan 4.420 nan 0.000 0.268 529 P C -0.171 177.032 177.300 -0.163 0.000 1.204 529 P CA 0.126 63.071 63.100 -0.258 0.000 0.768 529 P CB 0.823 32.500 31.700 -0.039 0.000 0.842 530 G N 1.499 110.246 108.800 -0.088 0.000 2.857 530 G HA2 0.129 4.090 3.960 0.001 0.000 0.217 530 G HA3 0.129 4.090 3.960 0.001 0.000 0.217 530 G C 0.724 175.619 174.900 -0.009 0.000 1.357 530 G CA -0.361 44.712 45.100 -0.045 0.000 1.033 530 G HN 0.482 nan 8.290 nan 0.000 0.571 531 E N -0.871 119.325 120.200 -0.006 0.000 2.049 531 E HA -0.159 4.191 4.350 0.001 0.000 0.198 531 E C 1.736 178.336 176.600 0.001 0.000 1.007 531 E CA 1.713 58.111 56.400 -0.004 0.000 0.809 531 E CB 0.055 29.751 29.700 -0.007 0.000 0.749 531 E HN 0.468 nan 8.360 nan 0.000 0.450 532 N N -1.469 117.237 118.700 0.011 0.000 2.529 532 N HA 0.145 4.885 4.740 0.001 0.000 0.231 532 N C 0.255 175.790 175.510 0.042 0.000 1.072 532 N CA -0.035 53.021 53.050 0.010 0.000 0.854 532 N CB 1.008 39.493 38.487 -0.002 0.000 1.465 532 N HN -0.013 nan 8.380 nan 0.000 0.452 533 L N 0.000 121.271 121.223 0.080 0.000 2.949 533 L HA 0.000 4.340 4.340 0.001 0.000 0.249 533 L CA 0.000 54.929 54.840 0.148 0.000 0.813 533 L CB 0.000 42.151 42.059 0.153 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502