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 3f3u_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGCL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LXXXXXXXXX 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 0.000 176.648 176.600 0.080 0.000 0.988 257 K CA 0.000 56.324 56.287 0.061 0.000 0.838 257 K CB 0.000 32.527 32.500 0.045 0.000 1.064 258 D N -0.359 120.113 120.400 0.119 0.000 2.496 258 D HA 0.450 5.100 4.640 0.017 0.000 0.283 258 D C 0.797 177.175 176.300 0.131 0.000 1.214 258 D CA -0.094 54.006 54.000 0.165 0.000 1.089 258 D CB 0.809 41.797 40.800 0.313 0.000 1.141 258 D HN 0.192 nan 8.370 nan 0.000 0.580 259 A N -0.735 122.152 122.820 0.111 0.000 2.500 259 A HA 0.153 4.483 4.320 0.017 0.000 0.267 259 A C 0.470 177.988 177.584 -0.110 0.000 1.290 259 A CA -0.364 51.660 52.037 -0.023 0.000 0.928 259 A CB -0.579 18.356 19.000 -0.107 0.000 1.066 259 A HN 0.480 nan 8.150 nan 0.000 0.516 260 W N 0.658 121.979 121.300 0.034 0.000 3.211 260 W HA 0.228 4.897 4.660 0.015 0.000 0.292 260 W C 0.484 177.016 176.519 0.022 0.000 1.268 260 W CA -0.227 57.136 57.345 0.030 0.000 1.702 260 W CB 0.471 29.938 29.460 0.011 0.000 1.092 260 W HN 0.200 nan 8.180 nan 0.000 0.643 261 E N 1.795 122.122 120.200 0.211 0.000 2.373 261 E HA 0.266 4.626 4.350 0.017 0.000 0.267 261 E C -0.085 176.592 176.600 0.127 0.000 1.032 261 E CA 0.025 56.512 56.400 0.144 0.000 0.889 261 E CB 0.991 30.761 29.700 0.116 0.000 0.984 261 E HN 0.149 nan 8.360 nan 0.000 0.425 262 I N -0.623 120.014 120.570 0.113 0.000 2.686 262 I HA 0.448 4.628 4.170 0.017 0.000 0.295 262 I C -2.588 173.601 176.117 0.120 0.000 1.114 262 I CA -2.780 58.607 61.300 0.146 0.000 1.038 262 I CB 1.950 40.048 38.000 0.164 0.000 1.238 262 I HN 0.143 nan 8.210 nan 0.000 0.420 263 P HA 0.182 nan 4.420 nan 0.000 0.266 263 P C 0.050 177.404 177.300 0.091 0.000 1.195 263 P CA -0.141 63.016 63.100 0.096 0.000 0.768 263 P CB 1.021 32.772 31.700 0.084 0.000 0.838 264 R N 1.724 122.265 120.500 0.069 0.000 2.066 264 R HA -0.149 4.202 4.340 0.017 0.000 0.232 264 R C 1.768 178.078 176.300 0.017 0.000 1.131 264 R CA 1.693 57.821 56.100 0.046 0.000 0.955 264 R CB -0.264 30.075 30.300 0.065 0.000 0.851 264 R HN 0.556 nan 8.270 nan 0.000 0.432 265 E N 0.479 120.696 120.200 0.028 0.000 2.331 265 E HA -0.146 4.214 4.350 0.017 0.000 0.199 265 E C 1.410 178.030 176.600 0.034 0.000 1.008 265 E CA 1.326 57.737 56.400 0.017 0.000 0.843 265 E CB -0.250 29.462 29.700 0.019 0.000 0.761 265 E HN 0.248 nan 8.360 nan 0.000 0.507 266 S N 0.044 115.790 115.700 0.078 0.000 2.754 266 S HA 0.116 4.596 4.470 0.017 0.000 0.223 266 S C 0.266 174.981 174.600 0.191 0.000 0.951 266 S CA -0.340 57.946 58.200 0.143 0.000 0.954 266 S CB -0.334 63.000 63.200 0.223 0.000 0.780 266 S HN 0.139 nan 8.310 nan 0.000 0.509 267 L N 1.203 122.462 121.223 0.060 0.000 2.386 267 L HA 0.634 4.985 4.340 0.017 0.000 0.271 267 L C -0.359 176.471 176.870 -0.066 0.000 0.993 267 L CA -0.870 53.964 54.840 -0.011 0.000 0.819 267 L CB 2.166 44.127 42.059 -0.163 0.000 1.294 267 L HN 0.053 nan 8.230 nan 0.000 0.414 268 R N 3.141 123.611 120.500 -0.050 0.000 2.407 268 R HA 0.459 4.810 4.340 0.017 0.000 0.298 268 R C -1.621 174.636 176.300 -0.072 0.000 1.166 268 R CA -0.503 55.559 56.100 -0.063 0.000 1.006 268 R CB 0.635 30.925 30.300 -0.016 0.000 1.145 268 R HN 0.399 nan 8.270 nan 0.000 0.538 269 L N 4.299 125.418 121.223 -0.172 0.000 2.407 269 L HA 0.226 4.576 4.340 0.017 0.000 0.282 269 L C 1.007 177.927 176.870 0.083 0.000 1.110 269 L CA 0.711 55.454 54.840 -0.162 0.000 0.863 269 L CB 0.901 42.552 42.059 -0.680 0.000 1.207 269 L HN 0.741 nan 8.230 nan 0.000 0.454 270 E N 1.624 121.987 120.200 0.270 0.000 2.094 270 E HA 0.154 4.514 4.350 0.017 0.000 0.193 270 E C -0.313 176.497 176.600 0.350 0.000 0.950 270 E CA 0.424 56.977 56.400 0.254 0.000 0.842 270 E CB 0.523 30.286 29.700 0.105 0.000 0.816 270 E HN 0.307 nan 8.360 nan 0.000 0.465 271 V N 1.647 121.714 119.914 0.256 0.000 2.588 271 V HA 0.208 4.338 4.120 0.017 0.000 0.304 271 V C -0.544 175.367 176.094 -0.306 0.000 1.042 271 V CA -0.953 61.344 62.300 -0.006 0.000 0.877 271 V CB 1.803 33.617 31.823 -0.015 0.000 0.996 271 V HN 0.031 nan 8.190 nan 0.000 0.425 272 K N 3.425 123.356 120.400 -0.781 0.000 2.297 272 K HA 0.472 4.802 4.320 0.017 0.000 0.286 272 K C 0.260 176.582 176.600 -0.464 0.000 1.053 272 K CA -0.341 55.286 56.287 -1.100 0.000 0.940 272 K CB 0.834 32.566 32.500 -1.279 0.000 1.019 272 K HN 0.654 nan 8.250 nan 0.000 0.475 273 L N 2.399 123.436 121.223 -0.311 0.000 2.425 273 L HA 0.335 4.686 4.340 0.017 0.000 0.215 273 L C 0.997 177.809 176.870 -0.097 0.000 1.065 273 L CA -0.076 54.700 54.840 -0.107 0.000 0.842 273 L CB 0.649 42.729 42.059 0.035 0.000 1.033 273 L HN 0.783 nan 8.230 nan 0.000 0.474 274 G N 0.195 108.929 108.800 -0.109 0.000 2.673 274 G HA2 0.556 4.526 3.960 0.017 0.000 0.292 274 G HA3 0.556 4.526 3.960 0.017 0.000 0.292 274 G C -1.903 172.973 174.900 -0.040 0.000 1.450 274 G CA -0.419 44.637 45.100 -0.074 0.000 0.837 274 G HN 0.026 nan 8.290 nan 0.000 0.505 275 Q N 0.314 120.100 119.800 -0.024 0.000 2.323 275 Q HA 0.747 5.097 4.340 0.017 0.000 0.271 275 Q C -0.135 175.880 176.000 0.026 0.000 1.048 275 Q CA -1.073 54.742 55.803 0.020 0.000 0.792 275 Q CB 2.575 31.317 28.738 0.007 0.000 1.280 275 Q HN 0.862 nan 8.270 nan 0.000 0.441 276 G N 0.129 108.965 108.800 0.061 0.000 3.119 276 G HA2 0.392 4.362 3.960 0.017 0.000 0.206 276 G HA3 0.392 4.362 3.960 0.017 0.000 0.206 276 G C 0.497 175.394 174.900 -0.005 0.000 1.313 276 G CA -0.209 44.921 45.100 0.050 0.000 1.010 276 G HN 0.952 nan 8.290 nan 0.000 0.578 277 C N -2.481 116.766 119.300 -0.088 0.000 2.634 277 C HA 0.433 4.904 4.460 0.017 0.000 0.268 277 C C 2.012 176.818 174.990 -0.307 0.000 1.322 277 C CA -0.099 58.775 59.018 -0.240 0.000 1.737 277 C CB -1.435 26.076 27.740 -0.381 0.000 1.976 277 C HN 0.365 nan 8.230 nan 0.000 0.547 278 F N 2.017 121.993 119.950 0.044 0.000 2.746 278 F HA 0.475 5.013 4.527 0.018 0.000 0.297 278 F C 1.685 177.491 175.800 0.009 0.000 1.113 278 F CA 1.008 59.030 58.000 0.037 0.000 1.367 278 F CB 0.195 39.257 39.000 0.103 0.000 1.111 278 F HN 0.589 nan 8.300 nan 0.000 0.590 279 G N -0.008 108.904 108.800 0.187 0.000 2.339 279 G HA2 0.231 4.201 3.960 0.017 0.000 0.275 279 G HA3 0.231 4.201 3.960 0.017 0.000 0.275 279 G C -1.654 173.367 174.900 0.201 0.000 1.323 279 G CA -1.027 44.167 45.100 0.156 0.000 0.927 279 G HN 0.030 nan 8.290 nan 0.000 0.486 280 E N -1.551 118.802 120.200 0.255 0.000 2.393 280 E HA 0.620 4.980 4.350 0.017 0.000 0.273 280 E C -1.131 175.679 176.600 0.350 0.000 0.918 280 E CA -0.942 55.627 56.400 0.280 0.000 0.773 280 E CB 3.097 33.022 29.700 0.374 0.000 1.275 280 E HN 0.408 nan 8.360 nan 0.000 0.451 281 V N 1.555 121.625 119.914 0.260 0.000 2.417 281 V HA 0.410 4.541 4.120 0.017 0.000 0.291 281 V C -1.179 175.053 176.094 0.229 0.000 1.024 281 V CA -0.775 61.704 62.300 0.298 0.000 0.861 281 V CB 0.578 32.558 31.823 0.262 0.000 0.985 281 V HN 0.581 nan 8.190 nan 0.000 0.436 282 W N 3.661 125.020 121.300 0.098 0.000 2.666 282 W HA 0.670 5.340 4.660 0.017 0.000 0.334 282 W C 0.246 176.780 176.519 0.024 0.000 1.051 282 W CA -0.797 56.580 57.345 0.054 0.000 1.224 282 W CB 1.744 31.218 29.460 0.024 0.000 1.405 282 W HN 0.434 nan 8.180 nan 0.000 0.513 283 M N 2.684 122.389 119.600 0.175 0.000 2.241 283 M HA 0.622 5.112 4.480 0.017 0.000 0.335 283 M C 0.382 176.688 176.300 0.010 0.000 1.122 283 M CA 0.962 56.228 55.300 -0.056 0.000 1.164 283 M CB 0.480 32.915 32.600 -0.274 0.000 1.459 283 M HN 0.654 nan 8.290 nan 0.000 0.461 284 G N 1.599 110.340 108.800 -0.099 0.000 2.500 284 G HA2 0.449 4.419 3.960 0.017 0.000 0.299 284 G HA3 0.449 4.419 3.960 0.017 0.000 0.299 284 G C -1.759 173.138 174.900 -0.005 0.000 1.242 284 G CA -0.505 44.585 45.100 -0.017 0.000 0.859 284 G HN 0.606 nan 8.290 nan 0.000 0.481 285 T N 0.306 114.887 114.554 0.046 0.000 2.921 285 T HA 0.496 4.857 4.350 0.017 0.000 0.297 285 T C -1.937 172.876 174.700 0.188 0.000 1.013 285 T CA -0.147 62.011 62.100 0.096 0.000 0.990 285 T CB 1.812 70.711 68.868 0.051 0.000 1.023 285 T HN 0.586 nan 8.240 nan 0.000 0.447 286 W N 3.532 124.837 121.300 0.009 0.000 2.632 286 W HA 0.464 5.134 4.660 0.016 0.000 0.328 286 W C 0.151 176.671 176.519 0.001 0.000 1.044 286 W CA -1.457 55.895 57.345 0.012 0.000 1.225 286 W CB -0.132 29.361 29.460 0.056 0.000 1.396 286 W HN 0.917 nan 8.180 nan 0.000 0.499 287 N N 4.137 122.809 118.700 -0.046 0.000 2.727 287 N HA -0.240 4.510 4.740 0.017 0.000 0.249 287 N C 1.089 176.519 175.510 -0.133 0.000 1.048 287 N CA 0.943 53.857 53.050 -0.227 0.000 0.714 287 N CB -0.942 37.191 38.487 -0.590 0.000 0.959 287 N HN 1.114 nan 8.380 nan 0.000 0.544 288 G N -1.213 107.566 108.800 -0.035 0.000 2.451 288 G HA2 -0.463 3.507 3.960 0.017 0.000 0.253 288 G HA3 -0.463 3.507 3.960 0.017 0.000 0.253 288 G C 0.934 175.817 174.900 -0.028 0.000 1.033 288 G CA 2.037 47.122 45.100 -0.026 0.000 0.633 288 G HN 0.812 nan 8.290 nan 0.000 0.537 289 T N -4.043 110.476 114.554 -0.059 0.000 2.955 289 T HA 0.464 4.824 4.350 0.017 0.000 0.251 289 T C 0.831 175.518 174.700 -0.022 0.000 1.002 289 T CA 1.531 63.599 62.100 -0.053 0.000 0.970 289 T CB 0.924 69.735 68.868 -0.095 0.000 1.091 289 T HN 1.205 nan 8.240 nan 0.000 0.495 290 T N 2.055 116.609 114.554 0.000 0.000 2.841 290 T HA 0.466 4.827 4.350 0.017 0.000 0.285 290 T C -0.620 174.196 174.700 0.193 0.000 0.991 290 T CA -0.891 61.257 62.100 0.079 0.000 0.966 290 T CB 1.026 69.908 68.868 0.024 0.000 0.962 290 T HN 0.093 nan 8.240 nan 0.000 0.438 291 R N 2.703 123.312 120.500 0.182 0.000 2.522 291 R HA 0.412 4.762 4.340 0.017 0.000 0.284 291 R C 0.110 176.561 176.300 0.251 0.000 1.032 291 R CA 0.050 56.241 56.100 0.152 0.000 1.049 291 R CB 0.528 30.937 30.300 0.183 0.000 0.956 291 R HN 0.659 nan 8.270 nan 0.000 0.422 292 V N -1.412 118.580 119.914 0.131 0.000 3.159 292 V HA 0.826 4.956 4.120 0.017 0.000 0.308 292 V C -0.790 175.370 176.094 0.110 0.000 1.190 292 V CA -1.334 61.082 62.300 0.193 0.000 1.037 292 V CB 2.160 34.121 31.823 0.231 0.000 1.060 292 V HN 0.761 nan 8.190 nan 0.000 0.437 293 A N 2.594 125.507 122.820 0.154 0.000 2.304 293 A HA 0.915 5.245 4.320 0.017 0.000 0.323 293 A C -0.615 177.032 177.584 0.106 0.000 1.195 293 A CA -0.610 51.531 52.037 0.172 0.000 0.826 293 A CB 0.518 19.637 19.000 0.197 0.000 1.184 293 A HN 0.931 nan 8.150 nan 0.000 0.496 294 I N 2.407 123.069 120.570 0.153 0.000 2.420 294 I HA 0.277 4.457 4.170 0.017 0.000 0.282 294 I C 0.105 176.374 176.117 0.254 0.000 1.019 294 I CA -0.401 60.985 61.300 0.144 0.000 1.130 294 I CB 1.654 39.687 38.000 0.054 0.000 1.262 294 I HN 0.690 nan 8.210 nan 0.000 0.454 295 K N 4.137 124.684 120.400 0.244 0.000 2.218 295 K HA 0.484 4.815 4.320 0.017 0.000 0.276 295 K C -0.495 176.371 176.600 0.444 0.000 1.022 295 K CA -0.035 56.445 56.287 0.322 0.000 0.946 295 K CB 1.039 33.678 32.500 0.232 0.000 1.000 295 K HN 0.490 nan 8.250 nan 0.000 0.468 296 T N 3.499 118.307 114.554 0.425 0.000 2.887 296 T HA 0.369 4.729 4.350 0.017 0.000 0.288 296 T C -1.399 173.287 174.700 -0.024 0.000 1.021 296 T CA -0.716 61.531 62.100 0.245 0.000 1.000 296 T CB 0.976 70.006 68.868 0.270 0.000 1.034 296 T HN 0.498 nan 8.240 nan 0.000 0.467 297 L N 2.863 123.795 121.223 -0.485 0.000 2.287 297 L HA 0.585 4.935 4.340 0.017 0.000 0.287 297 L C -0.060 176.606 176.870 -0.340 0.000 1.022 297 L CA -0.415 53.952 54.840 -0.788 0.000 0.814 297 L CB 0.829 42.055 42.059 -1.389 0.000 1.217 297 L HN 0.438 nan 8.230 nan 0.000 0.420 298 K N 7.548 127.845 120.400 -0.171 0.000 2.292 298 K HA 0.339 4.670 4.320 0.017 0.000 0.290 298 K C -2.279 174.262 176.600 -0.098 0.000 1.083 298 K CA -1.794 54.440 56.287 -0.089 0.000 0.918 298 K CB 0.540 33.023 32.500 -0.028 0.000 1.089 298 K HN 0.487 nan 8.250 nan 0.000 0.473 299 P HA -0.014 nan 4.420 nan 0.000 0.268 299 P C 0.539 177.808 177.300 -0.052 0.000 1.205 299 P CA 0.661 63.703 63.100 -0.096 0.000 0.771 299 P CB 0.962 32.609 31.700 -0.089 0.000 0.858 300 G N 2.580 111.360 108.800 -0.034 0.000 2.258 300 G HA2 -0.301 3.669 3.960 0.017 0.000 0.233 300 G HA3 -0.301 3.669 3.960 0.017 0.000 0.233 300 G C 0.918 175.830 174.900 0.019 0.000 1.006 300 G CA 0.526 45.620 45.100 -0.010 0.000 0.620 300 G HN 0.697 nan 8.290 nan 0.000 0.511 301 T N -1.273 113.304 114.554 0.038 0.000 3.113 301 T HA 0.546 4.906 4.350 0.017 0.000 0.256 301 T C 0.859 175.744 174.700 0.307 0.000 1.131 301 T CA 1.506 63.670 62.100 0.107 0.000 1.074 301 T CB -0.150 68.742 68.868 0.038 0.000 0.944 301 T HN 1.791 nan 8.240 nan 0.000 0.516 302 M N -0.491 119.219 119.600 0.184 0.000 2.918 302 M HA 0.480 4.970 4.480 0.017 0.000 0.272 302 M C -1.272 175.060 176.300 0.055 0.000 1.082 302 M CA -0.956 54.428 55.300 0.140 0.000 0.799 302 M CB 1.273 33.942 32.600 0.115 0.000 1.659 302 M HN -0.013 nan 8.290 nan 0.000 0.533 303 S N 0.190 115.915 115.700 0.042 0.000 2.584 303 S HA 0.387 4.868 4.470 0.017 0.000 0.270 303 S C -2.253 172.368 174.600 0.035 0.000 1.346 303 S CA -0.542 57.673 58.200 0.025 0.000 1.018 303 S CB 0.116 63.328 63.200 0.020 0.000 0.899 303 S HN 0.662 nan 8.310 nan 0.000 0.542 304 P HA -0.157 nan 4.420 nan 0.000 0.215 304 P C 1.444 178.787 177.300 0.071 0.000 1.157 304 P CA 1.692 64.814 63.100 0.037 0.000 0.868 304 P CB -0.127 31.579 31.700 0.010 0.000 0.788 305 E N 0.391 120.612 120.200 0.035 0.000 2.058 305 E HA -0.195 4.165 4.350 0.017 0.000 0.194 305 E C 1.987 178.593 176.600 0.010 0.000 0.997 305 E CA 1.520 57.931 56.400 0.017 0.000 0.801 305 E CB -1.368 28.334 29.700 0.003 0.000 0.746 305 E HN 0.119 nan 8.360 nan 0.000 0.450 306 A N -0.070 122.760 122.820 0.017 0.000 2.172 306 A HA -0.022 4.309 4.320 0.017 0.000 0.216 306 A C 1.797 179.377 177.584 -0.007 0.000 1.154 306 A CA 0.760 52.789 52.037 -0.013 0.000 0.701 306 A CB -0.621 18.367 19.000 -0.020 0.000 0.789 306 A HN 0.395 nan 8.150 nan 0.000 0.465 307 F N -0.460 119.425 119.950 -0.109 0.000 2.387 307 F HA 0.219 4.757 4.527 0.018 0.000 0.294 307 F C 1.413 177.150 175.800 -0.105 0.000 1.093 307 F CA 0.775 58.704 58.000 -0.119 0.000 1.420 307 F CB 0.091 39.036 39.000 -0.092 0.000 1.086 307 F HN 0.086 nan 8.300 nan 0.000 0.531 308 L N 0.341 121.527 121.223 -0.062 0.000 2.591 308 L HA 0.004 4.355 4.340 0.017 0.000 0.228 308 L C 1.857 178.625 176.870 -0.170 0.000 1.133 308 L CA 0.021 54.777 54.840 -0.140 0.000 0.880 308 L CB -0.424 41.614 42.059 -0.034 0.000 1.033 308 L HN 0.060 nan 8.230 nan 0.000 0.450 309 Q N 0.076 119.779 119.800 -0.163 0.000 2.291 309 Q HA -0.214 4.136 4.340 0.017 0.000 0.205 309 Q C 1.864 177.748 176.000 -0.194 0.000 0.970 309 Q CA 1.062 56.775 55.803 -0.149 0.000 0.876 309 Q CB 0.115 28.782 28.738 -0.119 0.000 0.935 309 Q HN 0.592 nan 8.270 nan 0.000 0.455 310 E N 0.223 120.256 120.200 -0.278 0.000 2.028 310 E HA -0.139 4.221 4.350 0.017 0.000 0.191 310 E C 1.823 178.250 176.600 -0.288 0.000 0.988 310 E CA 1.028 57.249 56.400 -0.298 0.000 0.799 310 E CB 0.014 29.466 29.700 -0.412 0.000 0.755 310 E HN 0.268 nan 8.360 nan 0.000 0.447 311 A N 0.855 123.484 122.820 -0.319 0.000 1.940 311 A HA -0.217 4.113 4.320 0.017 0.000 0.219 311 A C 2.148 179.518 177.584 -0.358 0.000 1.176 311 A CA 1.427 53.255 52.037 -0.349 0.000 0.631 311 A CB -0.465 18.337 19.000 -0.329 0.000 0.814 311 A HN 0.284 nan 8.150 nan 0.000 0.446 312 Q N -0.401 119.243 119.800 -0.260 0.000 2.119 312 Q HA -0.083 4.268 4.340 0.017 0.000 0.201 312 Q C 2.292 178.186 176.000 -0.176 0.000 0.972 312 Q CA 1.586 57.267 55.803 -0.203 0.000 0.847 312 Q CB -0.689 27.972 28.738 -0.129 0.000 0.903 312 Q HN 0.506 nan 8.270 nan 0.000 0.433 313 V N 0.671 120.487 119.914 -0.164 0.000 2.591 313 V HA -0.157 3.973 4.120 0.017 0.000 0.249 313 V C 2.174 178.148 176.094 -0.200 0.000 1.053 313 V CA 1.210 63.430 62.300 -0.133 0.000 1.068 313 V CB -0.427 31.359 31.823 -0.062 0.000 0.689 313 V HN 0.309 nan 8.190 nan 0.000 0.462 314 M N -0.808 118.651 119.600 -0.235 0.000 2.476 314 M HA -0.069 4.421 4.480 0.017 0.000 0.262 314 M C 2.133 178.286 176.300 -0.244 0.000 1.079 314 M CA 1.173 56.328 55.300 -0.241 0.000 1.104 314 M CB -0.267 32.178 32.600 -0.258 0.000 1.409 314 M HN 0.150 nan 8.290 nan 0.000 0.467 315 K N 0.804 121.026 120.400 -0.296 0.000 2.228 315 K HA -0.064 4.266 4.320 0.017 0.000 0.202 315 K C 1.164 177.740 176.600 -0.040 0.000 1.051 315 K CA 0.945 57.066 56.287 -0.276 0.000 0.960 315 K CB 0.256 32.536 32.500 -0.366 0.000 0.743 315 K HN 0.274 nan 8.250 nan 0.000 0.458 316 K N 0.239 120.602 120.400 -0.062 0.000 2.374 316 K HA 0.193 4.524 4.320 0.017 0.000 0.196 316 K C -0.194 176.414 176.600 0.013 0.000 1.023 316 K CA 0.034 56.317 56.287 -0.007 0.000 1.103 316 K CB 0.569 33.053 32.500 -0.027 0.000 0.848 316 K HN -0.000 nan 8.250 nan 0.000 0.528 317 L N 2.326 123.549 121.223 -0.000 0.000 2.442 317 L HA 0.355 4.705 4.340 0.017 0.000 0.261 317 L C -0.704 176.203 176.870 0.062 0.000 1.000 317 L CA -0.709 54.186 54.840 0.092 0.000 0.882 317 L CB 1.130 43.153 42.059 -0.061 0.000 1.207 317 L HN 0.040 nan 8.230 nan 0.000 0.443 318 R N 2.125 122.659 120.500 0.056 0.000 2.494 318 R HA 0.751 5.101 4.340 0.017 0.000 0.305 318 R C -1.457 174.624 176.300 -0.366 0.000 0.959 318 R CA -0.591 55.462 56.100 -0.079 0.000 0.864 318 R CB 1.958 32.276 30.300 0.030 0.000 1.159 318 R HN 0.587 nan 8.270 nan 0.000 0.446 319 H N 1.048 119.843 119.070 -0.458 0.000 3.043 319 H HA 0.050 4.615 4.556 0.015 0.000 0.317 319 H C -0.298 174.874 175.328 -0.260 0.000 1.321 319 H CA -0.280 55.451 56.048 -0.528 0.000 1.243 319 H CB 1.672 30.837 29.762 -0.995 0.000 1.924 319 H HN 0.809 nan 8.280 nan 0.000 0.527 320 E N 1.753 121.617 120.200 -0.561 0.000 2.338 320 E HA -0.073 4.287 4.350 0.017 0.000 0.197 320 E C 0.526 177.054 176.600 -0.119 0.000 1.007 320 E CA 0.751 56.978 56.400 -0.288 0.000 0.849 320 E CB 0.216 29.736 29.700 -0.300 0.000 0.774 320 E HN 0.225 nan 8.360 nan 0.000 0.506 321 K N 0.544 120.976 120.400 0.054 0.000 2.358 321 K HA 0.291 4.621 4.320 0.017 0.000 0.200 321 K C 0.004 176.649 176.600 0.076 0.000 1.030 321 K CA 0.042 56.398 56.287 0.115 0.000 1.097 321 K CB 0.753 33.362 32.500 0.181 0.000 0.862 321 K HN 0.193 nan 8.250 nan 0.000 0.534 322 L N 1.110 122.364 121.223 0.051 0.000 2.317 322 L HA 0.342 4.692 4.340 0.017 0.000 0.281 322 L C 0.237 177.076 176.870 -0.051 0.000 1.024 322 L CA -1.082 53.749 54.840 -0.015 0.000 0.810 322 L CB 2.120 44.160 42.059 -0.032 0.000 1.240 322 L HN -0.268 nan 8.230 nan 0.000 0.427 323 V N 3.253 123.120 119.914 -0.077 0.000 2.617 323 V HA -0.085 4.045 4.120 0.017 0.000 0.304 323 V C 0.222 176.250 176.094 -0.110 0.000 1.040 323 V CA 0.198 62.432 62.300 -0.110 0.000 1.149 323 V CB 1.306 33.040 31.823 -0.149 0.000 0.914 323 V HN 0.837 nan 8.190 nan 0.000 0.487 324 Q N 5.283 125.015 119.800 -0.112 0.000 2.278 324 Q HA 0.382 4.732 4.340 0.017 0.000 0.257 324 Q C -0.774 175.156 176.000 -0.116 0.000 0.928 324 Q CA -0.409 55.360 55.803 -0.056 0.000 0.932 324 Q CB 1.443 30.222 28.738 0.068 0.000 1.221 324 Q HN 0.777 nan 8.270 nan 0.000 0.434 325 L N 5.535 126.732 121.223 -0.043 0.000 2.433 325 L HA 0.125 4.476 4.340 0.017 0.000 0.275 325 L C -0.517 176.531 176.870 0.297 0.000 1.128 325 L CA 0.546 55.362 54.840 -0.040 0.000 0.875 325 L CB 0.052 41.979 42.059 -0.221 0.000 1.171 325 L HN 0.713 nan 8.230 nan 0.000 0.463 326 Y N 4.652 125.025 120.300 0.121 0.000 2.163 326 Y HA 0.503 5.062 4.550 0.016 0.000 0.288 326 Y C 1.197 177.234 175.900 0.227 0.000 1.112 326 Y CA 0.178 58.387 58.100 0.181 0.000 1.104 326 Y CB -0.610 37.865 38.460 0.025 0.000 1.016 326 Y HN 0.724 nan 8.280 nan 0.000 0.497 327 A N -0.694 122.209 122.820 0.140 0.000 2.593 327 A HA 0.694 5.024 4.320 0.017 0.000 0.290 327 A C -1.404 176.186 177.584 0.011 0.000 1.126 327 A CA -0.122 51.950 52.037 0.059 0.000 0.695 327 A CB 1.341 20.121 19.000 -0.367 0.000 1.290 327 A HN 0.162 nan 8.150 nan 0.000 0.414 328 V N -1.726 118.230 119.914 0.070 0.000 3.040 328 V HA 0.900 5.030 4.120 0.017 0.000 0.312 328 V C -1.163 174.982 176.094 0.085 0.000 1.115 328 V CA -0.742 61.591 62.300 0.054 0.000 0.998 328 V CB 1.658 33.493 31.823 0.021 0.000 1.042 328 V HN 0.959 nan 8.190 nan 0.000 0.433 329 V N 3.256 123.243 119.914 0.122 0.000 2.350 329 V HA 0.410 4.540 4.120 0.017 0.000 0.285 329 V C 0.783 176.925 176.094 0.079 0.000 1.014 329 V CA 0.160 62.539 62.300 0.131 0.000 0.831 329 V CB 1.222 33.194 31.823 0.249 0.000 1.000 329 V HN 1.030 nan 8.190 nan 0.000 0.433 330 S N 3.660 119.397 115.700 0.062 0.000 2.605 330 S HA 0.237 4.717 4.470 0.017 0.000 0.217 330 S C 0.289 174.900 174.600 0.019 0.000 0.958 330 S CA -0.136 58.089 58.200 0.042 0.000 0.919 330 S CB -0.119 63.109 63.200 0.047 0.000 0.780 330 S HN 0.863 nan 8.310 nan 0.000 0.507 331 E N 1.211 121.413 120.200 0.003 0.000 2.367 331 E HA 0.259 4.619 4.350 0.017 0.000 0.273 331 E C -1.176 175.387 176.600 -0.062 0.000 0.903 331 E CA -1.018 55.370 56.400 -0.019 0.000 0.764 331 E CB 1.023 30.722 29.700 -0.002 0.000 1.252 331 E HN 0.062 nan 8.360 nan 0.000 0.446 332 E N 2.400 122.551 120.200 -0.081 0.000 2.502 332 E HA 0.051 4.411 4.350 0.017 0.000 0.261 332 E C -1.986 174.556 176.600 -0.097 0.000 0.974 332 E CA -1.207 55.117 56.400 -0.127 0.000 0.936 332 E CB -0.514 29.125 29.700 -0.102 0.000 0.926 332 E HN 0.267 nan 8.360 nan 0.000 0.459 333 P HA 0.203 nan 4.420 nan 0.000 0.276 333 P C 0.092 177.043 177.300 -0.583 0.000 1.243 333 P CA -0.047 62.855 63.100 -0.331 0.000 0.768 333 P CB 0.557 32.091 31.700 -0.276 0.000 0.856 334 I N 3.982 124.216 120.570 -0.560 0.000 2.638 334 I HA 0.141 4.322 4.170 0.017 0.000 0.286 334 I C -0.024 175.676 176.117 -0.695 0.000 1.088 334 I CA 0.023 61.061 61.300 -0.437 0.000 1.397 334 I CB 0.224 38.108 38.000 -0.193 0.000 1.414 334 I HN 0.360 nan 8.210 nan 0.000 0.566 335 Y N 5.210 125.571 120.300 0.102 0.000 2.513 335 Y HA 0.530 5.090 4.550 0.017 0.000 0.340 335 Y C -0.498 175.457 175.900 0.093 0.000 1.055 335 Y CA -0.778 57.388 58.100 0.109 0.000 1.020 335 Y CB 1.642 40.113 38.460 0.019 0.000 1.301 335 Y HN 0.220 nan 8.280 nan 0.000 0.453 336 I N 3.466 124.183 120.570 0.246 0.000 2.389 336 I HA 0.466 4.647 4.170 0.017 0.000 0.288 336 I C -1.132 175.001 176.117 0.028 0.000 0.999 336 I CA -1.006 60.326 61.300 0.054 0.000 1.129 336 I CB 1.643 39.596 38.000 -0.078 0.000 1.288 336 I HN 0.276 nan 8.210 nan 0.000 0.444 337 V N 5.502 125.391 119.914 -0.041 0.000 2.378 337 V HA 0.404 4.534 4.120 0.017 0.000 0.288 337 V C 0.326 176.360 176.094 -0.101 0.000 1.016 337 V CA -0.378 61.874 62.300 -0.080 0.000 0.840 337 V CB 1.795 33.492 31.823 -0.211 0.000 0.994 337 V HN 0.884 nan 8.190 nan 0.000 0.431 338 T N 1.261 115.733 114.554 -0.138 0.000 2.919 338 T HA 0.639 4.999 4.350 0.017 0.000 0.282 338 T C -0.060 174.315 174.700 -0.541 0.000 1.020 338 T CA -0.826 61.092 62.100 -0.305 0.000 0.994 338 T CB 1.621 70.360 68.868 -0.215 0.000 1.180 338 T HN 0.774 nan 8.240 nan 0.000 0.566 339 E N 0.047 119.732 120.200 -0.859 0.000 2.408 339 E HA 0.123 4.483 4.350 0.017 0.000 0.259 339 E C -1.220 175.312 176.600 -0.114 0.000 1.110 339 E CA -0.816 55.185 56.400 -0.664 0.000 0.929 339 E CB 0.224 29.638 29.700 -0.477 0.000 0.971 339 E HN 0.607 nan 8.360 nan 0.000 0.438 340 Y N 2.493 122.754 120.300 -0.065 0.000 2.313 340 Y HA 0.241 4.801 4.550 0.017 0.000 0.332 340 Y C -0.640 175.261 175.900 0.001 0.000 1.071 340 Y CA -1.180 56.920 58.100 -0.000 0.000 1.169 340 Y CB 1.106 39.603 38.460 0.062 0.000 1.192 340 Y HN 0.462 nan 8.280 nan 0.000 0.487 341 M N 6.017 125.213 119.600 -0.674 0.000 2.036 341 M HA 0.142 4.632 4.480 0.017 0.000 0.337 341 M C 1.058 176.888 176.300 -0.783 0.000 1.012 341 M CA -0.253 54.718 55.300 -0.548 0.000 0.962 341 M CB 1.004 33.437 32.600 -0.279 0.000 1.423 341 M HN 0.836 nan 8.290 nan 0.000 0.405 342 S N 1.622 116.952 115.700 -0.617 0.000 2.500 342 S HA -0.096 4.385 4.470 0.017 0.000 0.239 342 S C 1.263 175.762 174.600 -0.169 0.000 0.989 342 S CA 1.035 58.987 58.200 -0.412 0.000 0.951 342 S CB 0.032 63.181 63.200 -0.084 0.000 0.759 342 S HN 0.528 nan 8.310 nan 0.000 0.523 343 K N 0.981 121.278 120.400 -0.171 0.000 2.358 343 K HA 0.438 4.768 4.320 0.017 0.000 0.200 343 K C 1.271 177.870 176.600 -0.001 0.000 1.030 343 K CA 0.431 56.689 56.287 -0.050 0.000 1.097 343 K CB 0.243 32.623 32.500 -0.200 0.000 0.862 343 K HN 0.489 nan 8.250 nan 0.000 0.534 344 G N 0.629 109.398 108.800 -0.051 0.000 2.601 344 G HA2 -0.338 3.633 3.960 0.017 0.000 0.261 344 G HA3 -0.338 3.633 3.960 0.017 0.000 0.261 344 G C 0.008 174.945 174.900 0.061 0.000 1.289 344 G CA -0.386 44.733 45.100 0.032 0.000 0.920 344 G HN 0.274 nan 8.290 nan 0.000 0.571 345 C N 0.337 119.702 119.300 0.109 0.000 2.334 345 C HA 0.124 4.594 4.460 0.017 0.000 0.395 345 C C 2.471 177.528 174.990 0.112 0.000 1.507 345 C CA 0.670 59.759 59.018 0.118 0.000 1.494 345 C CB -0.820 26.948 27.740 0.047 0.000 2.509 345 C HN 0.987 nan 8.230 nan 0.000 0.599 346 L N 5.561 126.837 121.223 0.088 0.000 1.997 346 L HA -0.148 4.203 4.340 0.017 0.000 0.216 346 L C 2.129 179.098 176.870 0.164 0.000 1.074 346 L CA 2.044 56.947 54.840 0.104 0.000 0.763 346 L CB -1.022 41.075 42.059 0.064 0.000 0.890 346 L HN 0.757 nan 8.230 nan 0.000 0.434 347 L N -0.166 121.128 121.223 0.119 0.000 2.034 347 L HA -0.298 4.052 4.340 0.017 0.000 0.217 347 L C 2.066 178.999 176.870 0.105 0.000 1.077 347 L CA 2.290 57.194 54.840 0.107 0.000 0.769 347 L CB -1.144 40.956 42.059 0.068 0.000 0.890 347 L HN 0.401 nan 8.230 nan 0.000 0.435 348 D N -1.840 118.622 120.400 0.104 0.000 2.234 348 D HA -0.148 4.502 4.640 0.017 0.000 0.205 348 D C 1.957 178.330 176.300 0.122 0.000 0.962 348 D CA 0.919 54.970 54.000 0.086 0.000 0.855 348 D CB -0.150 40.691 40.800 0.067 0.000 0.951 348 D HN 0.397 nan 8.370 nan 0.000 0.500 349 F N 0.855 120.817 119.950 0.020 0.000 2.163 349 F HA -0.123 4.414 4.527 0.018 0.000 0.297 349 F C 1.871 177.687 175.800 0.027 0.000 1.094 349 F CA 0.708 58.723 58.000 0.025 0.000 1.290 349 F CB -0.019 38.997 39.000 0.026 0.000 1.017 349 F HN -0.146 nan 8.300 nan 0.000 0.483 350 L N 0.586 121.906 121.223 0.162 0.000 2.079 350 L HA -0.208 4.142 4.340 0.017 0.000 0.210 350 L C 2.206 179.061 176.870 -0.025 0.000 1.081 350 L CA 1.810 56.686 54.840 0.060 0.000 0.752 350 L CB -1.202 40.916 42.059 0.098 0.000 0.896 350 L HN 0.119 nan 8.230 nan 0.000 0.433 351 K N -1.437 118.957 120.400 -0.009 0.000 2.211 351 K HA 0.104 4.434 4.320 0.017 0.000 0.201 351 K C 1.321 177.887 176.600 -0.057 0.000 1.052 351 K CA 0.504 56.779 56.287 -0.021 0.000 0.973 351 K CB -0.130 32.374 32.500 0.007 0.000 0.766 351 K HN 0.369 nan 8.250 nan 0.000 0.466 352 G N 0.378 109.131 108.800 -0.078 0.000 2.494 352 G HA2 -0.081 3.889 3.960 0.017 0.000 0.270 352 G HA3 -0.081 3.889 3.960 0.017 0.000 0.270 352 G C 0.504 175.321 174.900 -0.137 0.000 1.423 352 G CA -0.189 44.857 45.100 -0.090 0.000 1.055 352 G HN 0.225 nan 8.290 nan 0.000 0.536 353 E N -1.187 118.948 120.200 -0.108 0.000 2.136 353 E HA -0.258 4.102 4.350 0.017 0.000 0.202 353 E C 2.261 178.794 176.600 -0.112 0.000 1.019 353 E CA 1.635 57.984 56.400 -0.085 0.000 0.819 353 E CB -0.168 29.522 29.700 -0.016 0.000 0.739 353 E HN 0.282 nan 8.360 nan 0.000 0.458 354 M N 0.312 119.768 119.600 -0.240 0.000 2.549 354 M HA 0.040 4.530 4.480 0.017 0.000 0.260 354 M C 1.770 177.914 176.300 -0.261 0.000 1.076 354 M CA 1.170 56.293 55.300 -0.295 0.000 1.090 354 M CB -0.337 31.767 32.600 -0.827 0.000 1.418 354 M HN 0.291 nan 8.290 nan 0.000 0.486 355 G N 0.416 109.056 108.800 -0.268 0.000 2.514 355 G HA2 -0.277 3.693 3.960 0.017 0.000 0.217 355 G HA3 -0.277 3.693 3.960 0.017 0.000 0.217 355 G C 1.546 176.326 174.900 -0.200 0.000 1.198 355 G CA 1.094 46.084 45.100 -0.183 0.000 0.780 355 G HN 0.469 nan 8.290 nan 0.000 0.565 356 K N -0.432 119.760 120.400 -0.347 0.000 2.189 356 K HA -0.219 4.111 4.320 0.017 0.000 0.207 356 K C 2.142 178.470 176.600 -0.453 0.000 1.046 356 K CA 1.922 57.910 56.287 -0.498 0.000 0.928 356 K CB -0.380 31.593 32.500 -0.879 0.000 0.720 356 K HN 0.621 nan 8.250 nan 0.000 0.458 357 Y N 0.533 120.815 120.300 -0.031 0.000 2.503 357 Y HA 0.178 4.738 4.550 0.017 0.000 0.277 357 Y C 0.782 176.689 175.900 0.013 0.000 1.102 357 Y CA -0.751 57.344 58.100 -0.008 0.000 1.261 357 Y CB 0.083 38.536 38.460 -0.012 0.000 1.096 357 Y HN -0.151 nan 8.280 nan 0.000 0.546 358 L N 2.539 123.839 121.223 0.129 0.000 2.593 358 L HA -0.035 4.315 4.340 0.017 0.000 0.287 358 L C 0.228 177.155 176.870 0.095 0.000 1.243 358 L CA 0.486 55.393 54.840 0.111 0.000 0.890 358 L CB 0.070 42.188 42.059 0.099 0.000 1.134 358 L HN 0.179 nan 8.230 nan 0.000 0.502 359 R N 1.623 122.182 120.500 0.099 0.000 2.888 359 R HA 0.319 4.669 4.340 0.017 0.000 0.264 359 R C 0.712 177.063 176.300 0.085 0.000 1.045 359 R CA -0.963 55.202 56.100 0.108 0.000 0.962 359 R CB 0.913 31.293 30.300 0.134 0.000 1.210 359 R HN 0.477 nan 8.270 nan 0.000 0.479 360 L N 2.234 123.516 121.223 0.099 0.000 2.013 360 L HA -0.119 4.231 4.340 0.017 0.000 0.212 360 L C -0.799 176.112 176.870 0.069 0.000 1.073 360 L CA 2.443 57.322 54.840 0.065 0.000 0.753 360 L CB -1.284 40.813 42.059 0.063 0.000 0.890 360 L HN 0.354 nan 8.230 nan 0.000 0.432 361 P HA -0.191 nan 4.420 nan 0.000 0.216 361 P C 1.375 178.674 177.300 -0.002 0.000 1.150 361 P CA 1.441 64.415 63.100 -0.211 0.000 0.843 361 P CB 0.053 31.494 31.700 -0.432 0.000 0.787 362 Q N -0.950 118.865 119.800 0.024 0.000 2.137 362 Q HA 0.018 4.368 4.340 0.017 0.000 0.198 362 Q C 2.263 178.307 176.000 0.072 0.000 0.960 362 Q CA 1.051 56.889 55.803 0.057 0.000 0.847 362 Q CB -1.028 27.760 28.738 0.084 0.000 0.915 362 Q HN 0.236 nan 8.270 nan 0.000 0.448 363 L N -0.677 120.587 121.223 0.069 0.000 2.093 363 L HA -0.120 4.230 4.340 0.017 0.000 0.208 363 L C 2.024 178.911 176.870 0.029 0.000 1.085 363 L CA 0.586 55.457 54.840 0.053 0.000 0.755 363 L CB -0.346 41.736 42.059 0.039 0.000 0.904 363 L HN 0.095 nan 8.230 nan 0.000 0.435 364 V N -0.332 119.601 119.914 0.032 0.000 2.453 364 V HA -0.280 3.850 4.120 0.017 0.000 0.247 364 V C 2.298 178.427 176.094 0.059 0.000 1.048 364 V CA 1.880 64.175 62.300 -0.008 0.000 1.049 364 V CB -0.428 31.341 31.823 -0.090 0.000 0.672 364 V HN 0.525 nan 8.190 nan 0.000 0.457 365 D N -0.061 120.395 120.400 0.093 0.000 2.097 365 D HA -0.200 4.450 4.640 0.017 0.000 0.195 365 D C 2.195 178.537 176.300 0.070 0.000 0.989 365 D CA 1.679 55.730 54.000 0.085 0.000 0.827 365 D CB 0.018 40.862 40.800 0.074 0.000 0.966 365 D HN 0.401 nan 8.370 nan 0.000 0.456 366 M N 0.689 120.325 119.600 0.060 0.000 2.080 366 M HA -0.178 4.312 4.480 0.017 0.000 0.260 366 M C 2.575 178.922 176.300 0.079 0.000 1.068 366 M CA 1.700 57.031 55.300 0.052 0.000 1.109 366 M CB -0.367 32.258 32.600 0.043 0.000 1.342 366 M HN 0.002 nan 8.290 nan 0.000 0.405 367 A N 0.571 123.442 122.820 0.086 0.000 1.940 367 A HA -0.066 4.264 4.320 0.017 0.000 0.219 367 A C 2.428 180.171 177.584 0.265 0.000 1.176 367 A CA 2.005 54.136 52.037 0.156 0.000 0.631 367 A CB -0.951 18.108 19.000 0.098 0.000 0.814 367 A HN 0.525 nan 8.150 nan 0.000 0.446 368 A N -0.791 122.131 122.820 0.170 0.000 1.933 368 A HA -0.210 4.120 4.320 0.017 0.000 0.218 368 A C 2.116 179.782 177.584 0.138 0.000 1.175 368 A CA 1.668 53.794 52.037 0.150 0.000 0.628 368 A CB -0.498 18.565 19.000 0.106 0.000 0.814 368 A HN 0.674 nan 8.150 nan 0.000 0.444 369 Q N -0.705 119.166 119.800 0.120 0.000 2.123 369 Q HA -0.001 4.350 4.340 0.017 0.000 0.199 369 Q C 1.977 178.043 176.000 0.111 0.000 0.966 369 Q CA 1.222 57.083 55.803 0.097 0.000 0.845 369 Q CB -0.233 28.542 28.738 0.062 0.000 0.907 369 Q HN 0.749 nan 8.270 nan 0.000 0.439 370 I N 0.708 121.369 120.570 0.152 0.000 2.252 370 I HA -0.241 3.939 4.170 0.017 0.000 0.245 370 I C 2.422 178.629 176.117 0.150 0.000 1.102 370 I CA 0.927 62.330 61.300 0.171 0.000 1.385 370 I CB -0.404 37.756 38.000 0.266 0.000 1.064 370 I HN 0.126 nan 8.210 nan 0.000 0.414 371 A N -0.157 122.786 122.820 0.205 0.000 1.978 371 A HA -0.248 4.082 4.320 0.017 0.000 0.220 371 A C 2.492 180.092 177.584 0.028 0.000 1.170 371 A CA 2.307 54.374 52.037 0.050 0.000 0.636 371 A CB -0.694 18.325 19.000 0.032 0.000 0.810 371 A HN 0.432 nan 8.150 nan 0.000 0.448 372 S N -0.817 114.923 115.700 0.066 0.000 2.377 372 S HA 0.066 4.546 4.470 0.017 0.000 0.223 372 S C 2.063 176.665 174.600 0.004 0.000 1.030 372 S CA 1.478 59.728 58.200 0.083 0.000 0.970 372 S CB -0.674 62.616 63.200 0.150 0.000 0.830 372 S HN 0.640 nan 8.310 nan 0.000 0.473 373 G N 1.924 110.725 108.800 0.001 0.000 2.459 373 G HA2 -0.172 3.798 3.960 0.017 0.000 0.217 373 G HA3 -0.172 3.798 3.960 0.017 0.000 0.217 373 G C 1.449 176.237 174.900 -0.187 0.000 1.183 373 G CA 1.099 46.145 45.100 -0.090 0.000 0.776 373 G HN 0.434 nan 8.290 nan 0.000 0.552 374 M N 1.213 120.651 119.600 -0.270 0.000 2.358 374 M HA 0.107 4.597 4.480 0.017 0.000 0.264 374 M C 2.840 178.845 176.300 -0.492 0.000 1.064 374 M CA 0.786 55.719 55.300 -0.611 0.000 1.093 374 M CB -1.057 30.735 32.600 -1.347 0.000 1.401 374 M HN 0.337 nan 8.290 nan 0.000 0.440 375 A N -1.236 121.466 122.820 -0.196 0.000 1.968 375 A HA -0.181 4.149 4.320 0.017 0.000 0.217 375 A C 2.108 179.656 177.584 -0.060 0.000 1.169 375 A CA 0.916 52.945 52.037 -0.014 0.000 0.638 375 A CB -0.904 18.134 19.000 0.063 0.000 0.812 375 A HN 0.477 nan 8.150 nan 0.000 0.446 376 Y N 0.678 120.795 120.300 -0.305 0.000 2.114 376 Y HA -0.197 4.362 4.550 0.015 0.000 0.284 376 Y C 2.305 178.094 175.900 -0.185 0.000 1.143 376 Y CA 2.020 59.922 58.100 -0.330 0.000 1.135 376 Y CB -0.488 37.538 38.460 -0.723 0.000 0.980 376 Y HN 0.052 nan 8.280 nan 0.000 0.499 377 V N 0.872 120.681 119.914 -0.175 0.000 2.282 377 V HA -0.383 3.747 4.120 0.017 0.000 0.249 377 V C 2.372 178.408 176.094 -0.096 0.000 1.057 377 V CA 2.392 64.605 62.300 -0.144 0.000 1.032 377 V CB -0.803 30.997 31.823 -0.038 0.000 0.645 377 V HN 0.514 nan 8.190 nan 0.000 0.447 378 E N -0.239 119.924 120.200 -0.062 0.000 2.086 378 E HA -0.284 4.077 4.350 0.017 0.000 0.200 378 E C 2.446 179.033 176.600 -0.022 0.000 1.012 378 E CA 1.765 58.187 56.400 0.037 0.000 0.812 378 E CB -0.086 29.698 29.700 0.140 0.000 0.743 378 E HN 0.522 nan 8.360 nan 0.000 0.453 379 R N -0.774 119.665 120.500 -0.101 0.000 2.148 379 R HA 0.009 4.359 4.340 0.017 0.000 0.223 379 R C 1.916 178.117 176.300 -0.166 0.000 1.088 379 R CA 0.822 56.855 56.100 -0.112 0.000 0.985 379 R CB 0.036 30.270 30.300 -0.111 0.000 0.880 379 R HN 0.270 nan 8.270 nan 0.000 0.451 380 M N 0.367 119.798 119.600 -0.282 0.000 2.618 380 M HA 0.041 4.531 4.480 0.017 0.000 0.240 380 M C -0.310 175.951 176.300 -0.066 0.000 1.123 380 M CA 0.571 55.725 55.300 -0.242 0.000 1.060 380 M CB -0.917 31.423 32.600 -0.433 0.000 1.535 380 M HN 0.120 nan 8.290 nan 0.000 0.507 381 N N -0.490 118.196 118.700 -0.023 0.000 2.740 381 N HA -0.242 4.508 4.740 0.017 0.000 0.248 381 N C -0.691 174.875 175.510 0.094 0.000 1.062 381 N CA 0.422 53.493 53.050 0.034 0.000 0.704 381 N CB -1.674 36.825 38.487 0.021 0.000 0.968 381 N HN 0.445 nan 8.380 nan 0.000 0.547 382 Y N -0.469 119.797 120.300 -0.056 0.000 2.602 382 Y HA 0.748 5.308 4.550 0.016 0.000 0.330 382 Y C -0.202 175.700 175.900 0.002 0.000 1.114 382 Y CA -0.829 57.247 58.100 -0.040 0.000 1.182 382 Y CB 1.413 39.832 38.460 -0.070 0.000 1.305 382 Y HN -0.139 nan 8.280 nan 0.000 0.502 383 V N 3.572 123.327 119.914 -0.264 0.000 2.760 383 V HA 0.148 4.279 4.120 0.017 0.000 0.309 383 V C 0.324 176.382 176.094 -0.060 0.000 1.077 383 V CA -0.654 61.606 62.300 -0.066 0.000 0.910 383 V CB 1.462 33.247 31.823 -0.063 0.000 1.008 383 V HN 0.967 nan 8.190 nan 0.000 0.424 384 H N 3.857 122.966 119.070 0.065 0.000 2.306 384 H HA 0.125 4.690 4.556 0.016 0.000 0.307 384 H C 1.398 176.740 175.328 0.022 0.000 1.061 384 H CA 1.939 58.039 56.048 0.088 0.000 1.359 384 H CB 0.442 30.260 29.762 0.095 0.000 1.407 384 H HN 0.714 nan 8.280 nan 0.000 0.517 385 R N -0.772 119.884 120.500 0.261 0.000 3.584 385 R HA -0.147 4.203 4.340 0.017 0.000 0.488 385 R C -0.689 175.752 176.300 0.233 0.000 0.869 385 R CA 1.063 57.271 56.100 0.179 0.000 1.325 385 R CB -1.326 28.861 30.300 -0.187 0.000 2.015 385 R HN 0.358 nan 8.270 nan 0.000 0.489 386 D N -0.106 120.582 120.400 0.480 0.000 3.484 386 D HA 0.104 4.754 4.640 0.017 0.000 0.315 386 D C -1.278 175.119 176.300 0.162 0.000 1.516 386 D CA -0.381 53.791 54.000 0.286 0.000 0.755 386 D CB 0.310 41.208 40.800 0.162 0.000 1.306 386 D HN 0.016 nan 8.370 nan 0.000 0.615 387 L N 2.627 123.855 121.223 0.009 0.000 2.500 387 L HA 0.392 4.742 4.340 0.017 0.000 0.272 387 L C 0.128 176.997 176.870 -0.003 0.000 1.149 387 L CA 0.932 55.667 54.840 -0.176 0.000 0.897 387 L CB -0.264 41.796 42.059 0.002 0.000 1.178 387 L HN 0.304 nan 8.230 nan 0.000 0.473 388 R N 3.472 123.916 120.500 -0.092 0.000 2.709 388 R HA 0.579 4.930 4.340 0.017 0.000 0.270 388 R C 0.314 176.586 176.300 -0.047 0.000 1.038 388 R CA -0.359 55.682 56.100 -0.098 0.000 0.872 388 R CB 0.268 30.078 30.300 -0.816 0.000 1.259 388 R HN 0.360 nan 8.270 nan 0.000 0.473 389 A N 1.318 124.183 122.820 0.075 0.000 1.971 389 A HA -0.267 4.064 4.320 0.017 0.000 0.222 389 A C 2.148 179.757 177.584 0.041 0.000 1.182 389 A CA 2.656 54.736 52.037 0.072 0.000 0.649 389 A CB -0.955 18.123 19.000 0.130 0.000 0.818 389 A HN 0.900 nan 8.150 nan 0.000 0.458 390 A N -0.990 121.816 122.820 -0.023 0.000 2.125 390 A HA -0.122 4.208 4.320 0.017 0.000 0.219 390 A C 1.690 179.384 177.584 0.183 0.000 1.156 390 A CA 1.575 53.617 52.037 0.009 0.000 0.671 390 A CB -0.354 18.585 19.000 -0.103 0.000 0.794 390 A HN 0.539 nan 8.150 nan 0.000 0.459 391 N N -0.407 118.371 118.700 0.131 0.000 2.205 391 N HA 0.178 4.929 4.740 0.017 0.000 0.201 391 N C -0.444 175.104 175.510 0.063 0.000 1.128 391 N CA 0.104 53.254 53.050 0.166 0.000 0.867 391 N CB 0.517 39.060 38.487 0.094 0.000 0.996 391 N HN 0.268 nan 8.380 nan 0.000 0.503 392 I N 1.767 122.377 120.570 0.066 0.000 2.359 392 I HA 0.298 4.478 4.170 0.017 0.000 0.294 392 I C 0.391 176.533 176.117 0.042 0.000 0.987 392 I CA -0.530 60.784 61.300 0.024 0.000 1.225 392 I CB 1.298 39.306 38.000 0.014 0.000 1.366 392 I HN -0.236 nan 8.210 nan 0.000 0.466 393 L N 6.094 127.310 121.223 -0.012 0.000 2.312 393 L HA 0.504 4.854 4.340 0.017 0.000 0.281 393 L C -0.295 176.513 176.870 -0.103 0.000 1.070 393 L CA -0.720 54.099 54.840 -0.037 0.000 0.805 393 L CB 1.819 43.831 42.059 -0.078 0.000 1.174 393 L HN 0.272 nan 8.230 nan 0.000 0.434 394 V N 2.128 121.945 119.914 -0.162 0.000 2.513 394 V HA 0.714 4.844 4.120 0.017 0.000 0.299 394 V C 0.514 176.447 176.094 -0.269 0.000 1.035 394 V CA -0.420 61.711 62.300 -0.281 0.000 0.889 394 V CB 1.493 32.988 31.823 -0.546 0.000 0.988 394 V HN 0.918 nan 8.190 nan 0.000 0.440 395 G N 2.218 110.879 108.800 -0.232 0.000 3.107 395 G HA2 0.560 4.531 3.960 0.017 0.000 0.232 395 G HA3 0.560 4.531 3.960 0.017 0.000 0.232 395 G C -0.571 174.244 174.900 -0.142 0.000 1.339 395 G CA -0.567 44.425 45.100 -0.179 0.000 1.033 395 G HN 0.544 nan 8.290 nan 0.000 0.567 396 E N 0.384 120.537 120.200 -0.079 0.000 2.408 396 E HA -0.006 4.355 4.350 0.017 0.000 0.259 396 E C 0.429 177.009 176.600 -0.034 0.000 1.110 396 E CA -0.142 56.237 56.400 -0.036 0.000 0.929 396 E CB 0.442 30.139 29.700 -0.005 0.000 0.971 396 E HN 0.683 nan 8.360 nan 0.000 0.438 397 N N 1.423 120.117 118.700 -0.009 0.000 2.707 397 N HA -0.256 4.495 4.740 0.017 0.000 0.253 397 N C -0.290 175.208 175.510 -0.019 0.000 0.998 397 N CA 0.156 53.204 53.050 -0.003 0.000 0.751 397 N CB -0.856 37.630 38.487 -0.001 0.000 0.920 397 N HN 0.551 nan 8.380 nan 0.000 0.539 398 L N -2.130 119.068 121.223 -0.041 0.000 3.970 398 L HA -0.282 4.069 4.340 0.017 0.000 0.425 398 L C 0.043 176.861 176.870 -0.087 0.000 1.162 398 L CA 0.370 55.162 54.840 -0.080 0.000 0.968 398 L CB -1.584 40.471 42.059 -0.006 0.000 1.896 398 L HN 0.138 nan 8.230 nan 0.000 1.006 399 V N -0.378 119.483 119.914 -0.088 0.000 2.673 399 V HA -0.029 4.101 4.120 0.017 0.000 0.303 399 V C 0.841 176.877 176.094 -0.098 0.000 1.046 399 V CA 0.225 62.481 62.300 -0.073 0.000 1.126 399 V CB 1.164 32.949 31.823 -0.063 0.000 0.934 399 V HN 0.385 nan 8.190 nan 0.000 0.487 400 C N 5.757 125.020 119.300 -0.062 0.000 2.417 400 C HA 0.646 5.116 4.460 0.017 0.000 0.324 400 C C 0.103 175.071 174.990 -0.037 0.000 1.240 400 C CA -1.160 57.822 59.018 -0.060 0.000 1.632 400 C CB 1.020 28.742 27.740 -0.030 0.000 2.241 400 C HN 0.882 nan 8.230 nan 0.000 0.499 401 K N 1.724 122.095 120.400 -0.048 0.000 2.422 401 K HA 0.587 4.917 4.320 0.017 0.000 0.251 401 K C -1.149 175.427 176.600 -0.040 0.000 0.933 401 K CA -0.577 55.687 56.287 -0.038 0.000 0.798 401 K CB 2.139 34.603 32.500 -0.058 0.000 1.238 401 K HN 0.414 nan 8.250 nan 0.000 0.428 402 V N 2.338 122.237 119.914 -0.025 0.000 2.637 402 V HA 0.408 4.538 4.120 0.017 0.000 0.296 402 V C 0.191 176.264 176.094 -0.035 0.000 1.046 402 V CA 0.281 62.566 62.300 -0.026 0.000 1.066 402 V CB 0.850 32.664 31.823 -0.014 0.000 0.968 402 V HN 0.980 nan 8.190 nan 0.000 0.483 403 A N 3.883 126.683 122.820 -0.034 0.000 2.533 403 A HA 0.831 5.161 4.320 0.017 0.000 0.293 403 A C -1.357 176.199 177.584 -0.047 0.000 1.228 403 A CA -0.478 51.483 52.037 -0.128 0.000 0.689 403 A CB 2.028 20.843 19.000 -0.308 0.000 1.303 403 A HN 0.642 nan 8.150 nan 0.000 0.444 404 D N -1.089 119.169 120.400 -0.237 0.000 2.591 404 D HA 0.409 5.059 4.640 0.017 0.000 0.222 404 D C -0.824 175.309 176.300 -0.278 0.000 1.360 404 D CA -0.314 53.594 54.000 -0.154 0.000 0.967 404 D CB 0.719 41.437 40.800 -0.136 0.000 1.456 404 D HN 0.194 nan 8.370 nan 0.000 0.588 405 F N 1.850 121.801 119.950 0.001 0.000 2.558 405 F HA 0.237 4.775 4.527 0.018 0.000 0.298 405 F C 1.848 177.649 175.800 0.001 0.000 1.119 405 F CA 0.930 58.932 58.000 0.003 0.000 1.451 405 F CB 0.191 39.199 39.000 0.013 0.000 1.091 405 F HN 0.640 nan 8.300 nan 0.000 0.563 406 G N 1.484 110.356 108.800 0.119 0.000 2.828 406 G HA2 -0.092 3.878 3.960 0.017 0.000 0.262 406 G HA3 -0.092 3.878 3.960 0.017 0.000 0.262 406 G C -0.934 174.026 174.900 0.100 0.000 1.033 406 G CA -0.531 44.600 45.100 0.052 0.000 1.248 406 G HN 0.181 nan 8.290 nan 0.000 0.551 425 P HA 0.258 nan 4.420 nan 0.000 0.214 425 P C 0.558 177.890 177.300 0.053 0.000 1.849 425 P CA -0.041 63.038 63.100 -0.036 0.000 1.022 425 P CB 0.340 31.960 31.700 -0.132 0.000 1.912 426 I N 0.966 121.609 120.570 0.123 0.000 2.614 426 I HA -0.173 4.007 4.170 0.017 0.000 0.258 426 I C 1.668 177.876 176.117 0.151 0.000 1.189 426 I CA 1.544 62.922 61.300 0.131 0.000 1.462 426 I CB 0.015 38.131 38.000 0.192 0.000 1.092 426 I HN -0.051 nan 8.210 nan 0.000 0.442 427 K N -0.528 120.025 120.400 0.255 0.000 2.365 427 K HA -0.099 4.231 4.320 0.017 0.000 0.199 427 K C 1.333 178.034 176.600 0.168 0.000 1.045 427 K CA 0.914 57.284 56.287 0.138 0.000 0.962 427 K CB -0.127 32.391 32.500 0.030 0.000 0.759 427 K HN 0.493 nan 8.250 nan 0.000 0.469 428 W N 1.151 122.552 121.300 0.168 0.000 3.127 428 W HA 0.123 4.793 4.660 0.016 0.000 0.344 428 W C -0.131 176.528 176.519 0.233 0.000 1.151 428 W CA -0.020 57.461 57.345 0.226 0.000 1.765 428 W CB 0.696 30.245 29.460 0.149 0.000 1.085 428 W HN -0.201 nan 8.180 nan 0.000 0.596 429 T N 1.208 115.905 114.554 0.237 0.000 2.794 429 T HA 0.517 4.877 4.350 0.017 0.000 0.280 429 T C 0.273 174.715 174.700 -0.429 0.000 0.987 429 T CA -0.387 61.705 62.100 -0.014 0.000 0.993 429 T CB 2.117 70.935 68.868 -0.083 0.000 0.939 429 T HN -0.035 nan 8.240 nan 0.000 0.449 430 A N 5.401 127.823 122.820 -0.663 0.000 2.531 430 A HA 0.316 4.646 4.320 0.017 0.000 0.236 430 A C -0.768 176.326 177.584 -0.817 0.000 1.062 430 A CA -1.009 50.296 52.037 -1.221 0.000 0.760 430 A CB -0.045 18.567 19.000 -0.647 0.000 0.995 430 A HN 0.574 nan 8.150 nan 0.000 0.501 431 P HA -0.200 nan 4.420 nan 0.000 0.218 431 P C 0.995 178.051 177.300 -0.407 0.000 1.148 431 P CA 1.522 64.314 63.100 -0.514 0.000 0.822 431 P CB 0.073 31.517 31.700 -0.426 0.000 0.784 432 E N 0.224 120.221 120.200 -0.338 0.000 2.482 432 E HA -0.020 4.340 4.350 0.017 0.000 0.196 432 E C 1.490 177.930 176.600 -0.266 0.000 1.047 432 E CA 0.936 57.226 56.400 -0.184 0.000 0.869 432 E CB -0.531 29.144 29.700 -0.042 0.000 0.836 432 E HN 0.194 nan 8.360 nan 0.000 0.520 433 A N 1.204 123.751 122.820 -0.455 0.000 1.963 433 A HA 0.490 4.820 4.320 0.017 0.000 0.207 433 A C 2.358 179.653 177.584 -0.482 0.000 1.243 433 A CA 0.761 52.327 52.037 -0.784 0.000 0.728 433 A CB -0.258 17.959 19.000 -1.305 0.000 0.895 433 A HN 0.307 nan 8.150 nan 0.000 0.467 434 A N -0.287 122.375 122.820 -0.262 0.000 2.015 434 A HA 0.096 4.426 4.320 0.017 0.000 0.219 434 A C 1.994 179.499 177.584 -0.131 0.000 1.163 434 A CA 1.411 53.474 52.037 0.042 0.000 0.646 434 A CB -0.368 18.638 19.000 0.009 0.000 0.806 434 A HN 0.441 nan 8.150 nan 0.000 0.448 435 L N -3.421 117.584 121.223 -0.363 0.000 2.362 435 L HA 0.116 4.466 4.340 0.017 0.000 0.204 435 L C 1.518 178.080 176.870 -0.513 0.000 1.060 435 L CA 0.677 55.152 54.840 -0.607 0.000 0.827 435 L CB 0.011 41.386 42.059 -1.140 0.000 1.027 435 L HN 0.434 nan 8.230 nan 0.000 0.474 436 Y N -0.444 119.814 120.300 -0.071 0.000 2.500 436 Y HA 0.395 4.955 4.550 0.016 0.000 0.246 436 Y C 1.619 177.509 175.900 -0.016 0.000 1.146 436 Y CA -0.284 57.788 58.100 -0.047 0.000 1.230 436 Y CB 0.091 38.517 38.460 -0.056 0.000 1.214 436 Y HN 0.176 nan 8.280 nan 0.000 0.526 437 G N 1.518 110.368 108.800 0.083 0.000 2.179 437 G HA2 -0.384 3.586 3.960 0.017 0.000 0.257 437 G HA3 -0.384 3.586 3.960 0.017 0.000 0.257 437 G C 0.580 175.571 174.900 0.151 0.000 1.010 437 G CA 0.234 45.446 45.100 0.186 0.000 0.736 437 G HN 0.380 nan 8.290 nan 0.000 0.513 438 R N 0.066 120.569 120.500 0.005 0.000 3.268 438 R HA 0.427 4.777 4.340 0.017 0.000 0.217 438 R C -0.310 175.928 176.300 -0.103 0.000 1.568 438 R CA -0.551 55.553 56.100 0.006 0.000 1.322 438 R CB -0.646 29.666 30.300 0.019 0.000 1.280 438 R HN 0.141 nan 8.270 nan 0.000 0.667 439 F N 2.106 122.082 119.950 0.043 0.000 2.471 439 F HA 0.147 4.684 4.527 0.016 0.000 0.365 439 F C 1.028 176.845 175.800 0.029 0.000 1.095 439 F CA 0.492 58.515 58.000 0.038 0.000 1.174 439 F CB 1.185 40.203 39.000 0.030 0.000 1.105 439 F HN 0.352 nan 8.300 nan 0.000 0.535 440 T N 0.148 114.815 114.554 0.188 0.000 2.754 440 T HA 0.302 4.663 4.350 0.017 0.000 0.296 440 T C 0.493 175.300 174.700 0.178 0.000 1.205 440 T CA -0.771 61.415 62.100 0.143 0.000 1.009 440 T CB 0.999 69.923 68.868 0.094 0.000 1.368 440 T HN 0.290 nan 8.240 nan 0.000 0.509 441 I N 0.786 121.456 120.570 0.167 0.000 2.530 441 I HA -0.019 4.161 4.170 0.017 0.000 0.257 441 I C 1.850 178.131 176.117 0.273 0.000 1.179 441 I CA 1.487 62.935 61.300 0.247 0.000 1.440 441 I CB -0.466 37.670 38.000 0.227 0.000 1.087 441 I HN 0.523 nan 8.210 nan 0.000 0.440 442 K N -0.196 120.306 120.400 0.170 0.000 2.262 442 K HA 0.115 4.445 4.320 0.017 0.000 0.200 442 K C 2.208 178.917 176.600 0.181 0.000 1.049 442 K CA 1.150 57.516 56.287 0.132 0.000 0.979 442 K CB -0.381 32.164 32.500 0.076 0.000 0.773 442 K HN 0.501 nan 8.250 nan 0.000 0.474 443 S N 1.228 117.026 115.700 0.164 0.000 2.406 443 S HA -0.098 4.383 4.470 0.017 0.000 0.228 443 S C 1.500 176.279 174.600 0.299 0.000 1.020 443 S CA 0.858 59.148 58.200 0.150 0.000 0.965 443 S CB -0.101 63.086 63.200 -0.020 0.000 0.798 443 S HN 0.085 nan 8.310 nan 0.000 0.488 444 D N 1.880 122.488 120.400 0.347 0.000 2.104 444 D HA -0.058 4.592 4.640 0.017 0.000 0.194 444 D C 2.106 178.756 176.300 0.583 0.000 0.994 444 D CA 1.085 55.359 54.000 0.457 0.000 0.830 444 D CB -0.586 40.484 40.800 0.449 0.000 0.959 444 D HN 0.291 nan 8.370 nan 0.000 0.452 445 V N 1.090 121.273 119.914 0.448 0.000 2.324 445 V HA -0.229 3.901 4.120 0.017 0.000 0.250 445 V C 2.191 178.491 176.094 0.343 0.000 1.060 445 V CA 1.512 63.905 62.300 0.155 0.000 1.042 445 V CB -0.499 31.192 31.823 -0.221 0.000 0.650 445 V HN 0.413 nan 8.190 nan 0.000 0.450 446 W N 1.156 122.588 121.300 0.220 0.000 2.338 446 W HA -0.212 4.458 4.660 0.016 0.000 0.304 446 W C 2.497 179.271 176.519 0.426 0.000 1.212 446 W CA 2.132 59.681 57.345 0.340 0.000 1.264 446 W CB -0.659 28.966 29.460 0.274 0.000 1.142 446 W HN 0.355 nan 8.180 nan 0.000 0.512 447 S N 0.779 116.935 115.700 0.760 0.000 2.383 447 S HA -0.235 4.245 4.470 0.017 0.000 0.229 447 S C 1.575 176.484 174.600 0.515 0.000 1.030 447 S CA 1.587 60.179 58.200 0.653 0.000 1.002 447 S CB -1.079 62.439 63.200 0.531 0.000 0.829 447 S HN 0.318 nan 8.310 nan 0.000 0.467 448 F N 2.641 122.805 119.950 0.356 0.000 2.095 448 F HA -0.053 4.487 4.527 0.021 0.000 0.298 448 F C 2.368 178.251 175.800 0.138 0.000 1.104 448 F CA 1.340 59.496 58.000 0.259 0.000 1.232 448 F CB -1.026 38.146 39.000 0.287 0.000 0.987 448 F HN 0.235 nan 8.300 nan 0.000 0.475 449 G N 0.909 109.812 108.800 0.172 0.000 2.469 449 G HA2 -0.253 3.717 3.960 0.017 0.000 0.220 449 G HA3 -0.253 3.717 3.960 0.017 0.000 0.220 449 G C 1.623 176.623 174.900 0.167 0.000 1.136 449 G CA 1.193 46.201 45.100 -0.153 0.000 0.759 449 G HN 0.376 nan 8.290 nan 0.000 0.562 450 I N 0.460 121.250 120.570 0.366 0.000 2.286 450 I HA -0.018 4.162 4.170 0.017 0.000 0.245 450 I C 2.668 178.827 176.117 0.070 0.000 1.104 450 I CA 0.556 61.964 61.300 0.179 0.000 1.397 450 I CB -1.223 36.796 38.000 0.030 0.000 1.072 450 I HN 0.181 nan 8.210 nan 0.000 0.417 451 L N 0.814 122.099 121.223 0.102 0.000 2.012 451 L HA -0.229 4.122 4.340 0.017 0.000 0.210 451 L C 2.606 179.389 176.870 -0.145 0.000 1.073 451 L CA 1.449 56.301 54.840 0.020 0.000 0.748 451 L CB -0.257 41.760 42.059 -0.070 0.000 0.891 451 L HN 0.143 nan 8.230 nan 0.000 0.431 452 L N -0.886 120.137 121.223 -0.333 0.000 2.197 452 L HA -0.307 4.043 4.340 0.017 0.000 0.215 452 L C 2.493 179.284 176.870 -0.131 0.000 1.095 452 L CA 1.802 56.474 54.840 -0.281 0.000 0.764 452 L CB -0.918 40.935 42.059 -0.342 0.000 0.897 452 L HN 0.348 nan 8.230 nan 0.000 0.436 453 T N -0.810 113.703 114.554 -0.069 0.000 2.896 453 T HA -0.102 4.258 4.350 0.017 0.000 0.263 453 T C 1.668 176.352 174.700 -0.026 0.000 1.050 453 T CA 1.179 63.257 62.100 -0.036 0.000 1.140 453 T CB 0.040 68.881 68.868 -0.044 0.000 0.877 453 T HN 0.473 nan 8.240 nan 0.000 0.457 454 E N 0.574 120.777 120.200 0.006 0.000 2.158 454 E HA 0.094 4.454 4.350 0.017 0.000 0.191 454 E C 2.129 178.752 176.600 0.038 0.000 0.982 454 E CA 0.452 56.883 56.400 0.053 0.000 0.823 454 E CB -0.093 29.697 29.700 0.150 0.000 0.766 454 E HN 0.392 nan 8.360 nan 0.000 0.468 455 L N 1.102 122.330 121.223 0.008 0.000 2.201 455 L HA -0.104 4.246 4.340 0.017 0.000 0.212 455 L C 2.288 179.163 176.870 0.008 0.000 1.105 455 L CA 1.468 56.312 54.840 0.007 0.000 0.775 455 L CB -0.204 41.837 42.059 -0.031 0.000 0.913 455 L HN 0.306 nan 8.230 nan 0.000 0.440 456 T N -6.916 107.635 114.554 -0.006 0.000 3.023 456 T HA 0.020 4.380 4.350 0.017 0.000 0.253 456 T C 1.248 175.953 174.700 0.009 0.000 1.038 456 T CA 0.525 62.625 62.100 0.001 0.000 0.962 456 T CB -0.007 68.854 68.868 -0.012 0.000 1.018 456 T HN 0.264 nan 8.240 nan 0.000 0.521 457 T N 0.242 114.800 114.554 0.007 0.000 3.174 457 T HA 0.258 4.619 4.350 0.017 0.000 0.269 457 T C 0.205 174.912 174.700 0.012 0.000 1.017 457 T CA -0.733 61.371 62.100 0.006 0.000 0.899 457 T CB -0.392 68.473 68.868 -0.004 0.000 1.077 457 T HN 0.225 nan 8.240 nan 0.000 0.552 458 K N 1.378 121.789 120.400 0.018 0.000 3.490 458 K HA -0.228 4.102 4.320 0.017 0.000 0.273 458 K C 1.190 177.809 176.600 0.032 0.000 0.916 458 K CA 0.816 57.116 56.287 0.023 0.000 0.718 458 K CB -2.494 30.005 32.500 -0.001 0.000 1.477 458 K HN 1.171 nan 8.250 nan 0.000 0.452 459 G N -0.417 108.414 108.800 0.052 0.000 2.194 459 G HA2 -0.287 3.683 3.960 0.017 0.000 0.236 459 G HA3 -0.287 3.683 3.960 0.017 0.000 0.236 459 G C 0.075 175.024 174.900 0.081 0.000 0.987 459 G CA 0.045 45.191 45.100 0.077 0.000 0.635 459 G HN 0.328 nan 8.290 nan 0.000 0.520 460 R N 0.564 121.094 120.500 0.050 0.000 2.623 460 R HA 0.354 4.704 4.340 0.017 0.000 0.271 460 R C 0.851 177.177 176.300 0.043 0.000 1.043 460 R CA -0.285 55.839 56.100 0.040 0.000 1.083 460 R CB 0.473 30.780 30.300 0.012 0.000 0.974 460 R HN 0.217 nan 8.270 nan 0.000 0.436 461 V N 6.495 126.444 119.914 0.058 0.000 2.540 461 V HA 0.003 4.133 4.120 0.017 0.000 0.297 461 V C -1.470 174.580 176.094 -0.074 0.000 1.024 461 V CA -0.774 61.554 62.300 0.045 0.000 1.105 461 V CB 0.279 32.162 31.823 0.101 0.000 0.938 461 V HN 0.645 nan 8.190 nan 0.000 0.482 462 P HA 0.043 nan 4.420 nan 0.000 0.268 462 P C -0.489 176.713 177.300 -0.163 0.000 1.208 462 P CA 0.078 62.958 63.100 -0.367 0.000 0.777 462 P CB 0.035 31.333 31.700 -0.669 0.000 0.875 463 Y N -2.098 118.130 120.300 -0.121 0.000 3.178 463 Y HA -0.161 4.399 4.550 0.017 0.000 0.200 463 Y C -1.546 174.327 175.900 -0.046 0.000 1.427 463 Y CA -0.529 57.536 58.100 -0.058 0.000 1.250 463 Y CB -2.516 35.893 38.460 -0.085 0.000 1.421 463 Y HN 0.386 nan 8.280 nan 0.000 0.506 464 P HA 0.182 nan 4.420 nan 0.000 0.267 464 P C 1.242 178.567 177.300 0.043 0.000 1.200 464 P CA 1.663 64.787 63.100 0.041 0.000 0.772 464 P CB 1.186 32.898 31.700 0.019 0.000 0.855 465 G N 1.327 110.146 108.800 0.030 0.000 2.234 465 G HA2 -0.270 3.700 3.960 0.017 0.000 0.260 465 G HA3 -0.270 3.700 3.960 0.017 0.000 0.260 465 G C 0.091 174.992 174.900 0.002 0.000 0.987 465 G CA 0.129 45.238 45.100 0.015 0.000 0.625 465 G HN 0.498 nan 8.290 nan 0.000 0.532 466 M N 1.377 120.982 119.600 0.007 0.000 2.300 466 M HA 0.573 5.063 4.480 0.017 0.000 0.348 466 M C 0.925 177.212 176.300 -0.021 0.000 1.151 466 M CA -0.861 54.423 55.300 -0.027 0.000 1.046 466 M CB 2.063 34.630 32.600 -0.055 0.000 1.647 466 M HN 0.381 nan 8.290 nan 0.000 0.451 467 V N 0.636 120.529 119.914 -0.034 0.000 3.214 467 V HA 0.327 4.457 4.120 0.017 0.000 0.306 467 V C 0.950 177.015 176.094 -0.048 0.000 1.078 467 V CA -0.675 61.611 62.300 -0.022 0.000 1.077 467 V CB 0.538 32.351 31.823 -0.016 0.000 1.121 467 V HN 0.864 nan 8.190 nan 0.000 0.468 468 N N 1.084 119.771 118.700 -0.023 0.000 2.060 468 N HA -0.227 4.523 4.740 0.017 0.000 0.195 468 N C 1.722 177.189 175.510 -0.071 0.000 1.028 468 N CA 2.332 55.360 53.050 -0.037 0.000 0.861 468 N CB -0.875 37.623 38.487 0.019 0.000 1.029 468 N HN 0.844 nan 8.380 nan 0.000 0.428 469 R N 1.228 121.695 120.500 -0.054 0.000 2.081 469 R HA -0.038 4.312 4.340 0.017 0.000 0.235 469 R C 1.957 178.202 176.300 -0.092 0.000 1.131 469 R CA 1.383 57.445 56.100 -0.064 0.000 0.960 469 R CB -0.226 30.046 30.300 -0.046 0.000 0.856 469 R HN 0.329 nan 8.270 nan 0.000 0.436 470 E N -0.616 119.523 120.200 -0.102 0.000 2.110 470 E HA -0.167 4.193 4.350 0.017 0.000 0.193 470 E C 1.760 178.245 176.600 -0.192 0.000 0.988 470 E CA 1.423 57.744 56.400 -0.130 0.000 0.804 470 E CB 0.134 29.761 29.700 -0.122 0.000 0.745 470 E HN 0.218 nan 8.360 nan 0.000 0.458 471 V N 1.014 120.786 119.914 -0.236 0.000 2.229 471 V HA -0.281 3.849 4.120 0.017 0.000 0.243 471 V C 2.395 178.326 176.094 -0.272 0.000 1.042 471 V CA 1.563 63.635 62.300 -0.381 0.000 1.000 471 V CB -0.472 31.051 31.823 -0.501 0.000 0.637 471 V HN 0.297 nan 8.190 nan 0.000 0.446 472 L N 0.004 121.111 121.223 -0.195 0.000 1.997 472 L HA -0.281 4.069 4.340 0.017 0.000 0.216 472 L C 2.384 179.187 176.870 -0.111 0.000 1.074 472 L CA 2.045 56.799 54.840 -0.144 0.000 0.763 472 L CB -0.868 41.122 42.059 -0.115 0.000 0.890 472 L HN 0.365 nan 8.230 nan 0.000 0.434 473 D N -0.847 119.492 120.400 -0.101 0.000 2.123 473 D HA -0.191 4.460 4.640 0.017 0.000 0.196 473 D C 2.386 178.652 176.300 -0.057 0.000 0.992 473 D CA 1.093 55.049 54.000 -0.072 0.000 0.833 473 D CB -0.119 40.638 40.800 -0.071 0.000 0.954 473 D HN 0.365 nan 8.370 nan 0.000 0.455 474 Q N 0.038 119.787 119.800 -0.084 0.000 2.062 474 Q HA -0.050 4.301 4.340 0.017 0.000 0.196 474 Q C 2.531 178.574 176.000 0.072 0.000 0.967 474 Q CA 0.951 56.725 55.803 -0.048 0.000 0.832 474 Q CB -0.195 28.429 28.738 -0.190 0.000 0.899 474 Q HN 0.367 nan 8.270 nan 0.000 0.442 475 V N -0.201 119.745 119.914 0.053 0.000 2.490 475 V HA -0.197 3.933 4.120 0.017 0.000 0.250 475 V C 1.925 178.089 176.094 0.117 0.000 1.061 475 V CA 1.712 64.100 62.300 0.146 0.000 1.064 475 V CB -0.411 31.510 31.823 0.163 0.000 0.670 475 V HN 0.099 nan 8.190 nan 0.000 0.461 476 E N 1.183 121.407 120.200 0.039 0.000 2.085 476 E HA -0.145 4.215 4.350 0.017 0.000 0.194 476 E C 2.201 178.832 176.600 0.052 0.000 0.994 476 E CA 1.428 57.843 56.400 0.026 0.000 0.801 476 E CB -0.358 29.333 29.700 -0.016 0.000 0.743 476 E HN 0.683 nan 8.360 nan 0.000 0.453 477 R N -0.734 119.800 120.500 0.057 0.000 2.555 477 R HA 0.162 4.512 4.340 0.017 0.000 0.272 477 R C 0.906 177.267 176.300 0.101 0.000 1.089 477 R CA 0.491 56.631 56.100 0.066 0.000 1.126 477 R CB 0.080 30.409 30.300 0.049 0.000 1.250 477 R HN 0.257 nan 8.270 nan 0.000 0.551 478 G N 0.391 109.265 108.800 0.124 0.000 2.199 478 G HA2 -0.376 3.594 3.960 0.017 0.000 0.254 478 G HA3 -0.376 3.594 3.960 0.017 0.000 0.254 478 G C 0.046 175.033 174.900 0.145 0.000 0.982 478 G CA 0.064 45.242 45.100 0.130 0.000 0.632 478 G HN 0.501 nan 8.290 nan 0.000 0.529 479 Y N 2.690 123.027 120.300 0.062 0.000 2.805 479 Y HA 0.432 4.993 4.550 0.018 0.000 0.337 479 Y C 0.684 176.633 175.900 0.082 0.000 1.252 479 Y CA 0.368 58.508 58.100 0.067 0.000 1.515 479 Y CB 0.452 38.942 38.460 0.051 0.000 1.305 479 Y HN 0.279 nan 8.280 nan 0.000 0.600 480 R N 6.188 126.289 120.500 -0.665 0.000 2.626 480 R HA 0.263 4.613 4.340 0.017 0.000 0.274 480 R C -0.965 174.953 176.300 -0.637 0.000 1.031 480 R CA -1.120 54.711 56.100 -0.448 0.000 0.898 480 R CB 1.703 31.964 30.300 -0.066 0.000 1.222 480 R HN 0.866 nan 8.270 nan 0.000 0.455 481 M N 4.292 123.607 119.600 -0.475 0.000 2.248 481 M HA 0.045 4.535 4.480 0.017 0.000 0.343 481 M C -1.599 174.732 176.300 0.051 0.000 1.243 481 M CA -0.416 54.727 55.300 -0.262 0.000 1.025 481 M CB 0.341 32.750 32.600 -0.318 0.000 1.759 481 M HN 0.217 nan 8.290 nan 0.000 0.452 482 P HA 0.030 nan 4.420 nan 0.000 0.275 482 P C -0.679 176.588 177.300 -0.055 0.000 1.266 482 P CA -0.646 62.448 63.100 -0.009 0.000 0.793 482 P CB 0.381 32.044 31.700 -0.063 0.000 1.074 483 C N 1.974 120.957 119.300 -0.529 0.000 2.601 483 C HA 0.100 4.570 4.460 0.017 0.000 0.405 483 C C -1.800 173.139 174.990 -0.085 0.000 1.441 483 C CA -0.702 58.104 59.018 -0.353 0.000 1.555 483 C CB -1.957 25.542 27.740 -0.401 0.000 2.450 483 C HN 0.402 nan 8.230 nan 0.000 0.614 484 P HA 0.103 nan 4.420 nan 0.000 0.266 484 P C -2.290 175.009 177.300 -0.000 0.000 1.193 484 P CA -0.421 62.684 63.100 0.007 0.000 0.770 484 P CB -0.093 31.621 31.700 0.023 0.000 0.836 485 P HA -0.110 nan 4.420 nan 0.000 0.260 485 P C 0.109 177.424 177.300 0.025 0.000 1.172 485 P CA 0.796 63.900 63.100 0.008 0.000 0.760 485 P CB 0.009 31.713 31.700 0.007 0.000 0.773 486 E N -1.743 118.476 120.200 0.031 0.000 3.370 486 E HA -0.253 4.108 4.350 0.017 0.000 0.291 486 E C 0.134 176.786 176.600 0.088 0.000 0.916 486 E CA 0.537 56.972 56.400 0.058 0.000 0.981 486 E CB -1.757 27.982 29.700 0.065 0.000 1.498 486 E HN 0.615 nan 8.360 nan 0.000 0.452 487 C N 0.984 120.326 119.300 0.069 0.000 2.295 487 C HA 0.508 4.978 4.460 0.017 0.000 0.331 487 C C -2.256 172.792 174.990 0.096 0.000 1.280 487 C CA -2.180 56.891 59.018 0.088 0.000 1.746 487 C CB 0.224 27.998 27.740 0.057 0.000 2.328 487 C HN -0.029 nan 8.230 nan 0.000 0.521 488 P HA 0.054 nan 4.420 nan 0.000 0.264 488 P C 0.828 178.208 177.300 0.133 0.000 1.183 488 P CA 0.577 63.770 63.100 0.155 0.000 0.763 488 P CB 0.489 32.333 31.700 0.240 0.000 0.807 489 E N 1.660 121.919 120.200 0.097 0.000 2.171 489 E HA -0.186 4.174 4.350 0.017 0.000 0.197 489 E C 1.799 178.482 176.600 0.138 0.000 0.997 489 E CA 1.974 58.431 56.400 0.095 0.000 0.810 489 E CB -0.409 29.322 29.700 0.051 0.000 0.738 489 E HN 0.573 nan 8.360 nan 0.000 0.467 490 S N 0.227 116.021 115.700 0.157 0.000 2.382 490 S HA -0.152 4.328 4.470 0.017 0.000 0.228 490 S C 2.032 176.798 174.600 0.276 0.000 1.027 490 S CA 0.947 59.274 58.200 0.212 0.000 0.991 490 S CB -0.320 63.003 63.200 0.206 0.000 0.823 490 S HN 0.180 nan 8.310 nan 0.000 0.469 491 L N 1.771 123.147 121.223 0.254 0.000 2.131 491 L HA 0.063 4.413 4.340 0.017 0.000 0.206 491 L C 2.543 179.375 176.870 -0.063 0.000 1.087 491 L CA 1.794 56.678 54.840 0.074 0.000 0.767 491 L CB -1.046 40.982 42.059 -0.052 0.000 0.917 491 L HN 0.495 nan 8.230 nan 0.000 0.441 492 H N -0.880 118.137 119.070 -0.089 0.000 2.422 492 H HA -0.225 4.341 4.556 0.018 0.000 0.298 492 H C 1.541 176.736 175.328 -0.223 0.000 1.098 492 H CA 2.102 58.058 56.048 -0.154 0.000 1.315 492 H CB 0.163 29.875 29.762 -0.083 0.000 1.382 492 H HN 0.548 nan 8.280 nan 0.000 0.523 493 D N -0.223 120.099 120.400 -0.129 0.000 2.183 493 D HA -0.118 4.532 4.640 0.017 0.000 0.203 493 D C 2.417 178.518 176.300 -0.331 0.000 0.969 493 D CA 0.496 54.388 54.000 -0.179 0.000 0.842 493 D CB -0.070 40.712 40.800 -0.030 0.000 0.957 493 D HN 0.285 nan 8.370 nan 0.000 0.484 494 L N -0.017 121.001 121.223 -0.341 0.000 2.141 494 L HA -0.041 4.309 4.340 0.017 0.000 0.209 494 L C 2.039 178.567 176.870 -0.569 0.000 1.094 494 L CA 1.215 55.778 54.840 -0.461 0.000 0.763 494 L CB -0.264 41.500 42.059 -0.491 0.000 0.908 494 L HN 0.165 nan 8.230 nan 0.000 0.437 495 M N -2.027 117.135 119.600 -0.730 0.000 2.066 495 M HA -0.288 4.203 4.480 0.017 0.000 0.259 495 M C 2.418 177.804 176.300 -1.523 0.000 1.074 495 M CA 2.156 56.685 55.300 -1.284 0.000 1.114 495 M CB -0.913 30.826 32.600 -1.436 0.000 1.306 495 M HN 0.318 nan 8.290 nan 0.000 0.411 496 C N 0.590 119.232 119.300 -1.096 0.000 2.385 496 C HA -0.228 4.242 4.460 0.017 0.000 0.275 496 C C 2.725 177.464 174.990 -0.418 0.000 1.199 496 C CA 1.244 59.909 59.018 -0.589 0.000 1.782 496 C CB -1.448 26.074 27.740 -0.363 0.000 2.068 496 C HN 0.584 nan 8.230 nan 0.000 0.471 497 Q N -0.807 118.739 119.800 -0.424 0.000 2.050 497 Q HA -0.211 4.139 4.340 0.017 0.000 0.202 497 Q C 2.332 178.144 176.000 -0.314 0.000 0.980 497 Q CA 1.969 57.580 55.803 -0.320 0.000 0.840 497 Q CB -0.443 28.095 28.738 -0.333 0.000 0.898 497 Q HN 0.734 nan 8.270 nan 0.000 0.424 498 C N -0.307 118.720 119.300 -0.455 0.000 2.409 498 C HA -0.129 4.341 4.460 0.017 0.000 0.284 498 C C 1.249 176.101 174.990 -0.230 0.000 1.354 498 C CA 0.198 58.992 59.018 -0.373 0.000 1.787 498 C CB -0.897 26.561 27.740 -0.471 0.000 1.900 498 C HN 0.606 nan 8.230 nan 0.000 0.520 499 W N 0.920 121.982 121.300 -0.396 0.000 3.067 499 W HA 0.348 5.019 4.660 0.018 0.000 0.417 499 W C 0.601 177.030 176.519 -0.151 0.000 1.029 499 W CA -1.081 55.870 57.345 -0.656 0.000 1.992 499 W CB -1.069 27.737 29.460 -1.090 0.000 1.122 499 W HN 0.296 nan 8.180 nan 0.000 0.681 500 R N 1.249 121.838 120.500 0.149 0.000 2.522 500 R HA -0.018 4.332 4.340 0.017 0.000 0.284 500 R C 1.750 178.216 176.300 0.277 0.000 1.032 500 R CA 0.170 56.364 56.100 0.158 0.000 1.049 500 R CB 0.853 31.188 30.300 0.058 0.000 0.956 500 R HN -0.146 nan 8.270 nan 0.000 0.422 501 K N 2.051 122.589 120.400 0.231 0.000 2.059 501 K HA -0.234 4.096 4.320 0.017 0.000 0.212 501 K C 0.407 177.093 176.600 0.143 0.000 1.050 501 K CA 1.897 58.306 56.287 0.202 0.000 0.927 501 K CB -0.014 32.564 32.500 0.131 0.000 0.714 501 K HN 0.563 nan 8.250 nan 0.000 0.447 502 D N -0.736 119.727 120.400 0.106 0.000 2.280 502 D HA 0.093 4.743 4.640 0.017 0.000 0.243 502 D C -1.935 174.408 176.300 0.072 0.000 1.129 502 D CA -2.327 51.714 54.000 0.069 0.000 0.848 502 D CB 1.551 42.376 40.800 0.042 0.000 1.107 502 D HN -0.056 nan 8.370 nan 0.000 0.471 503 P HA -0.109 nan 4.420 nan 0.000 0.218 503 P C 0.826 178.152 177.300 0.043 0.000 1.148 503 P CA 0.874 64.014 63.100 0.067 0.000 0.822 503 P CB 0.421 32.147 31.700 0.042 0.000 0.784 504 E N -0.525 119.689 120.200 0.023 0.000 2.435 504 E HA -0.073 4.287 4.350 0.017 0.000 0.195 504 E C 1.574 178.162 176.600 -0.019 0.000 1.029 504 E CA 0.521 56.922 56.400 0.001 0.000 0.865 504 E CB -0.234 29.466 29.700 0.001 0.000 0.833 504 E HN 0.474 nan 8.360 nan 0.000 0.510 505 E N 0.523 120.715 120.200 -0.013 0.000 2.347 505 E HA -0.050 4.311 4.350 0.017 0.000 0.196 505 E C 0.356 176.911 176.600 -0.075 0.000 1.008 505 E CA 0.240 56.617 56.400 -0.039 0.000 0.852 505 E CB 0.145 29.833 29.700 -0.019 0.000 0.783 505 E HN 0.073 nan 8.360 nan 0.000 0.505 506 R N 1.984 122.451 120.500 -0.055 0.000 2.539 506 R HA 0.148 4.499 4.340 0.017 0.000 0.275 506 R C -2.178 174.017 176.300 -0.176 0.000 1.077 506 R CA -1.621 54.417 56.100 -0.103 0.000 1.097 506 R CB 0.070 30.349 30.300 -0.036 0.000 1.018 506 R HN -0.013 nan 8.270 nan 0.000 0.483 507 P HA -0.019 nan 4.420 nan 0.000 0.272 507 P C -0.238 176.891 177.300 -0.284 0.000 1.240 507 P CA -0.303 62.601 63.100 -0.327 0.000 0.791 507 P CB 0.588 32.023 31.700 -0.442 0.000 0.978 508 T N -2.006 112.434 114.554 -0.191 0.000 2.788 508 T HA 0.216 4.576 4.350 0.017 0.000 0.280 508 T C 1.061 175.613 174.700 -0.247 0.000 0.984 508 T CA -0.104 61.898 62.100 -0.163 0.000 0.972 508 T CB -0.082 68.780 68.868 -0.009 0.000 1.039 508 T HN 0.122 nan 8.240 nan 0.000 0.530 509 F N 0.063 119.982 119.950 -0.050 0.000 2.163 509 F HA 0.117 4.652 4.527 0.013 0.000 0.297 509 F C 2.742 178.507 175.800 -0.059 0.000 1.094 509 F CA 1.411 59.341 58.000 -0.118 0.000 1.290 509 F CB -0.582 38.340 39.000 -0.130 0.000 1.017 509 F HN 0.844 nan 8.300 nan 0.000 0.483 510 E N -0.368 119.919 120.200 0.144 0.000 2.086 510 E HA -0.354 4.006 4.350 0.017 0.000 0.200 510 E C 2.206 178.856 176.600 0.084 0.000 1.012 510 E CA 1.958 58.418 56.400 0.101 0.000 0.812 510 E CB -0.490 29.265 29.700 0.092 0.000 0.743 510 E HN 0.571 nan 8.360 nan 0.000 0.453 511 Y N 0.751 121.037 120.300 -0.023 0.000 2.133 511 Y HA -0.172 4.386 4.550 0.013 0.000 0.287 511 Y C 2.111 178.010 175.900 -0.002 0.000 1.134 511 Y CA 1.731 59.820 58.100 -0.018 0.000 1.133 511 Y CB -0.338 38.086 38.460 -0.061 0.000 0.987 511 Y HN 0.010 nan 8.280 nan 0.000 0.502 512 L N 0.566 121.826 121.223 0.062 0.000 2.051 512 L HA -0.334 4.016 4.340 0.017 0.000 0.214 512 L C 2.782 179.635 176.870 -0.029 0.000 1.076 512 L CA 2.060 56.861 54.840 -0.064 0.000 0.758 512 L CB -0.723 41.151 42.059 -0.308 0.000 0.890 512 L HN 0.417 nan 8.230 nan 0.000 0.433 513 Q N -0.347 119.448 119.800 -0.009 0.000 2.050 513 Q HA -0.247 4.104 4.340 0.017 0.000 0.202 513 Q C 2.234 178.248 176.000 0.022 0.000 0.980 513 Q CA 1.943 57.766 55.803 0.033 0.000 0.840 513 Q CB -0.088 28.683 28.738 0.056 0.000 0.898 513 Q HN 0.559 nan 8.270 nan 0.000 0.424 514 A N -0.251 122.552 122.820 -0.027 0.000 2.016 514 A HA -0.111 4.219 4.320 0.017 0.000 0.217 514 A C 1.723 179.260 177.584 -0.078 0.000 1.162 514 A CA 0.712 52.718 52.037 -0.052 0.000 0.662 514 A CB -0.651 18.303 19.000 -0.076 0.000 0.812 514 A HN 0.586 nan 8.150 nan 0.000 0.450 515 F N 0.351 120.120 119.950 -0.301 0.000 2.259 515 F HA 0.002 4.538 4.527 0.014 0.000 0.298 515 F C 1.648 177.408 175.800 -0.066 0.000 1.088 515 F CA 1.302 59.145 58.000 -0.261 0.000 1.358 515 F CB -0.111 38.622 39.000 -0.445 0.000 1.040 515 F HN 0.123 nan 8.300 nan 0.000 0.505 516 L N -0.215 121.110 121.223 0.170 0.000 2.162 516 L HA -0.063 4.287 4.340 0.017 0.000 0.205 516 L C 2.271 179.177 176.870 0.060 0.000 1.086 516 L CA 1.010 55.926 54.840 0.126 0.000 0.778 516 L CB -0.630 41.518 42.059 0.149 0.000 0.928 516 L HN 0.053 nan 8.230 nan 0.000 0.446 517 E N 0.129 120.356 120.200 0.045 0.000 2.106 517 E HA -0.205 4.155 4.350 0.017 0.000 0.192 517 E C 1.133 177.750 176.600 0.029 0.000 0.984 517 E CA 1.236 57.663 56.400 0.046 0.000 0.806 517 E CB 0.019 29.739 29.700 0.034 0.000 0.750 517 E HN 0.406 nan 8.360 nan 0.000 0.458 518 D N -0.675 119.702 120.400 -0.039 0.000 2.349 518 D HA -0.054 4.597 4.640 0.017 0.000 0.215 518 D C 1.187 177.401 176.300 -0.143 0.000 1.016 518 D CA 0.085 54.032 54.000 -0.088 0.000 0.870 518 D CB -0.070 40.642 40.800 -0.147 0.000 0.917 518 D HN 0.148 nan 8.370 nan 0.000 0.524 519 Y N 0.298 120.404 120.300 -0.324 0.000 2.102 519 Y HA -0.299 4.260 4.550 0.016 0.000 0.280 519 Y C 1.398 177.018 175.900 -0.467 0.000 1.178 519 Y CA 1.702 59.470 58.100 -0.553 0.000 1.146 519 Y CB -0.396 37.681 38.460 -0.638 0.000 0.968 519 Y HN -0.024 nan 8.280 nan 0.000 0.504 520 F N -1.290 118.614 119.950 -0.077 0.000 2.811 520 F HA -0.049 4.488 4.527 0.017 0.000 0.301 520 F C 1.958 177.687 175.800 -0.119 0.000 1.151 520 F CA 1.077 59.013 58.000 -0.106 0.000 1.412 520 F CB 0.002 38.997 39.000 -0.007 0.000 1.113 520 F HN -0.015 nan 8.300 nan 0.000 0.579 521 T N -2.256 112.285 114.554 -0.021 0.000 3.087 521 T HA -0.035 4.325 4.350 0.017 0.000 0.237 521 T C 2.047 176.673 174.700 -0.124 0.000 0.990 521 T CA 0.883 62.958 62.100 -0.042 0.000 1.160 521 T CB -0.093 68.761 68.868 -0.023 0.000 0.923 521 T HN -0.009 nan 8.240 nan 0.000 0.442 522 S N 1.258 116.841 115.700 -0.196 0.000 2.428 522 S HA -0.009 4.471 4.470 0.017 0.000 0.230 522 S C 1.870 176.298 174.600 -0.287 0.000 1.014 522 S CA 1.113 59.182 58.200 -0.219 0.000 0.957 522 S CB -0.158 62.898 63.200 -0.240 0.000 0.784 522 S HN 0.511 nan 8.310 nan 0.000 0.499 523 T N -0.270 114.008 114.554 -0.460 0.000 3.125 523 T HA 0.233 4.593 4.350 0.017 0.000 0.252 523 T C 0.361 174.758 174.700 -0.506 0.000 0.981 523 T CA 0.032 61.808 62.100 -0.540 0.000 1.069 523 T CB 0.210 68.543 68.868 -0.890 0.000 1.091 523 T HN 0.037 nan 8.240 nan 0.000 0.460 524 E N 1.940 121.744 120.200 -0.659 0.000 3.898 524 E HA 0.284 4.644 4.350 0.017 0.000 0.219 524 E C -2.249 174.312 176.600 -0.064 0.000 1.207 524 E CA -2.053 54.123 56.400 -0.372 0.000 1.240 524 E CB 1.155 30.510 29.700 -0.574 0.000 1.239 524 E HN 0.174 nan 8.360 nan 0.000 0.422 525 P HA -0.023 nan 4.420 nan 0.000 0.255 525 P C 0.591 177.954 177.300 0.105 0.000 1.248 525 P CA 0.337 63.475 63.100 0.064 0.000 0.807 525 P CB 0.358 32.056 31.700 -0.003 0.000 1.150 526 Q N -0.644 119.213 119.800 0.095 0.000 2.198 526 Q HA 0.034 4.384 4.340 0.017 0.000 0.209 526 Q C -0.207 175.855 176.000 0.104 0.000 0.848 526 Q CA -0.786 55.062 55.803 0.074 0.000 0.974 526 Q CB -0.326 28.430 28.738 0.030 0.000 1.115 526 Q HN 0.095 nan 8.270 nan 0.000 0.494 527 Y N 1.940 122.303 120.300 0.105 0.000 2.717 527 Y HA 0.044 4.604 4.550 0.018 0.000 0.330 527 Y C -0.699 175.261 175.900 0.101 0.000 1.217 527 Y CA 0.466 58.662 58.100 0.161 0.000 1.506 527 Y CB 0.584 39.271 38.460 0.378 0.000 1.268 527 Y HN 0.159 nan 8.280 nan 0.000 0.561 528 Q N 8.360 127.621 119.800 -0.898 0.000 2.321 528 Q HA 0.450 4.800 4.340 0.017 0.000 0.270 528 Q C -2.630 172.815 176.000 -0.925 0.000 1.032 528 Q CA -2.526 52.866 55.803 -0.685 0.000 0.784 528 Q CB 1.639 30.200 28.738 -0.295 0.000 1.264 528 Q HN 0.509 nan 8.270 nan 0.000 0.448 529 P HA 0.119 nan 4.420 nan 0.000 0.265 529 P C -0.324 176.905 177.300 -0.118 0.000 1.193 529 P CA 0.169 63.128 63.100 -0.236 0.000 0.765 529 P CB 0.981 32.665 31.700 -0.026 0.000 0.823 530 G N 1.910 110.703 108.800 -0.012 0.000 2.890 530 G HA2 0.154 4.124 3.960 0.017 0.000 0.189 530 G HA3 0.154 4.124 3.960 0.017 0.000 0.189 530 G C 0.592 175.509 174.900 0.028 0.000 1.342 530 G CA -0.235 44.869 45.100 0.007 0.000 1.026 530 G HN 0.388 nan 8.290 nan 0.000 0.579 531 E N -0.225 119.991 120.200 0.026 0.000 2.170 531 E HA -0.014 4.347 4.350 0.017 0.000 0.191 531 E C 1.577 178.192 176.600 0.025 0.000 0.981 531 E CA 0.653 57.065 56.400 0.021 0.000 0.830 531 E CB 0.226 29.931 29.700 0.009 0.000 0.775 531 E HN 0.379 nan 8.360 nan 0.000 0.470 532 N N -0.649 118.072 118.700 0.036 0.000 2.503 532 N HA 0.132 4.883 4.740 0.017 0.000 0.210 532 N C 0.730 176.279 175.510 0.065 0.000 1.077 532 N CA 0.112 53.182 53.050 0.034 0.000 0.855 532 N CB 1.287 39.787 38.487 0.021 0.000 1.323 532 N HN -0.001 nan 8.380 nan 0.000 0.452 533 L N 0.000 121.282 121.223 0.098 0.000 2.949 533 L HA 0.000 4.350 4.340 0.017 0.000 0.249 533 L CA 0.000 54.934 54.840 0.157 0.000 0.813 533 L CB 0.000 42.148 42.059 0.149 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502