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 1xlt_1_I DATA FIRST_RESID 292 DATA SEQUENCE HMAGSAEDAA FIMKNASKVI IVPGYGMAVA QAQHALREMA DVLKKEGVEV DATA SEQUENCE SYAIHPVAGR MPGHMNVLLA EANVPYDEVF ELEEINSSFQ TADVAFVIGA DATA SEQUENCE NDVTNPAAKT DPSSPIYGMP ILDVEKAGTV LFIKRSMASG YAGVENELFF DATA SEQUENCE RNNTMMLFGD AKKMTEQIVQ AMN 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 292 H HA 0.000 nan 4.556 nan 0.000 0.296 292 H C 0.000 175.243 175.328 -0.141 0.000 0.993 292 H CA 0.000 55.857 56.048 -0.319 0.000 1.023 292 H CB 0.000 29.554 29.762 -0.347 0.000 1.292 293 M N 0.656 120.352 119.600 0.161 0.000 4.000 293 M HA -0.136 4.344 4.480 0.000 0.000 0.157 293 M C -0.766 175.581 176.300 0.078 0.000 1.525 293 M CA 0.932 56.285 55.300 0.088 0.000 1.083 293 M CB -0.624 32.001 32.600 0.042 0.000 1.343 293 M HN 0.589 nan 8.290 nan 0.000 0.245 294 A N 2.857 125.745 122.820 0.113 0.000 2.282 294 A HA 0.960 5.281 4.320 0.000 0.000 0.319 294 A C 0.482 178.112 177.584 0.077 0.000 1.121 294 A CA 0.256 52.362 52.037 0.116 0.000 0.836 294 A CB 1.340 20.485 19.000 0.242 0.000 1.146 294 A HN 0.972 nan 8.150 nan 0.000 0.494 295 G N -0.806 108.025 108.800 0.051 0.000 2.733 295 G HA2 0.620 4.580 3.960 0.000 0.000 0.288 295 G HA3 0.620 4.580 3.960 0.000 0.000 0.288 295 G C -0.209 174.722 174.900 0.051 0.000 1.373 295 G CA 0.305 45.435 45.100 0.051 0.000 0.895 295 G HN 1.504 nan 8.290 nan 0.000 0.479 296 S N -1.293 114.437 115.700 0.050 0.000 2.795 296 S HA 0.698 5.168 4.470 0.000 0.000 0.308 296 S C 1.787 176.396 174.600 0.015 0.000 1.098 296 S CA 0.612 58.835 58.200 0.039 0.000 0.934 296 S CB 1.158 64.383 63.200 0.040 0.000 1.300 296 S HN 1.577 nan 8.310 nan 0.000 0.566 297 A N 0.547 123.366 122.820 -0.001 0.000 1.902 297 A HA 0.009 4.329 4.320 0.000 0.000 0.217 297 A C 1.925 179.448 177.584 -0.102 0.000 1.181 297 A CA 1.922 53.943 52.037 -0.028 0.000 0.623 297 A CB -1.387 17.597 19.000 -0.026 0.000 0.818 297 A HN 0.837 nan 8.150 nan 0.000 0.443 298 E N 0.562 120.678 120.200 -0.141 0.000 2.072 298 E HA -0.108 4.242 4.350 0.000 0.000 0.191 298 E C 1.580 177.971 176.600 -0.349 0.000 0.985 298 E CA 1.250 57.432 56.400 -0.363 0.000 0.801 298 E CB -0.266 29.287 29.700 -0.245 0.000 0.750 298 E HN 0.566 nan 8.360 nan 0.000 0.452 299 D N 0.423 120.818 120.400 -0.010 0.000 2.092 299 D HA -0.174 4.466 4.640 0.000 0.000 0.193 299 D C 1.857 178.220 176.300 0.104 0.000 0.994 299 D CA 1.770 55.864 54.000 0.156 0.000 0.828 299 D CB -0.523 40.347 40.800 0.116 0.000 0.963 299 D HN 0.219 nan 8.370 nan 0.000 0.450 300 A N 0.910 123.751 122.820 0.036 0.000 1.933 300 A HA -0.019 4.301 4.320 0.000 0.000 0.218 300 A C 2.300 179.900 177.584 0.027 0.000 1.175 300 A CA 2.232 54.305 52.037 0.060 0.000 0.628 300 A CB -0.724 18.324 19.000 0.080 0.000 0.814 300 A HN 0.241 nan 8.150 nan 0.000 0.444 301 A N -0.916 121.846 122.820 -0.097 0.000 1.902 301 A HA 0.018 4.338 4.320 0.000 0.000 0.217 301 A C 1.900 179.434 177.584 -0.083 0.000 1.181 301 A CA 1.592 53.535 52.037 -0.157 0.000 0.623 301 A CB -0.701 18.109 19.000 -0.316 0.000 0.818 301 A HN 0.440 nan 8.150 nan 0.000 0.443 302 F N 0.059 120.021 119.950 0.020 0.000 2.113 302 F HA -0.054 4.473 4.527 0.000 0.000 0.297 302 F C 2.179 177.987 175.800 0.013 0.000 1.103 302 F CA 0.710 58.718 58.000 0.014 0.000 1.248 302 F CB -0.828 38.181 39.000 0.014 0.000 0.999 302 F HN 0.092 nan 8.300 nan 0.000 0.475 303 I N -0.657 120.049 120.570 0.226 0.000 2.315 303 I HA -0.363 3.807 4.170 0.000 0.000 0.251 303 I C 2.201 178.373 176.117 0.092 0.000 1.125 303 I CA 1.605 62.984 61.300 0.133 0.000 1.392 303 I CB -0.404 37.661 38.000 0.109 0.000 1.065 303 I HN 0.217 nan 8.210 nan 0.000 0.424 304 M N -0.043 119.603 119.600 0.076 0.000 2.691 304 M HA -0.015 4.465 4.480 0.000 0.000 0.261 304 M C 1.944 178.251 176.300 0.012 0.000 1.227 304 M CA 0.626 55.943 55.300 0.027 0.000 1.197 304 M CB -0.051 32.541 32.600 -0.013 0.000 1.294 304 M HN 0.053 nan 8.290 nan 0.000 0.508 305 K N -0.322 120.093 120.400 0.024 0.000 2.574 305 K HA 0.005 4.325 4.320 0.000 0.000 0.193 305 K C 0.720 177.345 176.600 0.042 0.000 1.035 305 K CA 0.909 57.209 56.287 0.021 0.000 0.982 305 K CB -0.206 32.311 32.500 0.027 0.000 0.795 305 K HN 0.242 nan 8.250 nan 0.000 0.491 306 N N 0.337 119.070 118.700 0.054 0.000 2.210 306 N HA 0.135 4.875 4.740 0.000 0.000 0.203 306 N C 0.183 175.710 175.510 0.028 0.000 1.175 306 N CA 0.238 53.317 53.050 0.049 0.000 0.894 306 N CB 0.815 39.343 38.487 0.069 0.000 1.041 306 N HN 0.306 nan 8.380 nan 0.000 0.506 307 A N 0.185 123.018 122.820 0.023 0.000 2.325 307 A HA 0.308 4.628 4.320 0.000 0.000 0.260 307 A C 1.390 178.975 177.584 0.001 0.000 1.133 307 A CA 0.332 52.377 52.037 0.012 0.000 0.801 307 A CB 0.293 19.297 19.000 0.008 0.000 1.092 307 A HN 0.130 nan 8.150 nan 0.000 0.504 308 S N -1.635 114.063 115.700 -0.004 0.000 2.731 308 S HA 0.217 4.688 4.470 0.000 0.000 0.244 308 S C 0.581 175.171 174.600 -0.017 0.000 1.084 308 S CA 0.455 58.650 58.200 -0.009 0.000 0.877 308 S CB -0.088 63.108 63.200 -0.007 0.000 0.798 308 S HN 0.676 nan 8.310 nan 0.000 0.496 309 K N 1.114 121.503 120.400 -0.019 0.000 2.468 309 K HA 0.639 4.959 4.320 0.000 0.000 0.252 309 K C -2.068 174.516 176.600 -0.028 0.000 0.932 309 K CA -0.507 55.762 56.287 -0.030 0.000 0.794 309 K CB 2.212 34.691 32.500 -0.034 0.000 1.241 309 K HN 0.117 nan 8.250 nan 0.000 0.428 310 V N 5.351 125.237 119.914 -0.047 0.000 2.686 310 V HA 0.466 4.586 4.120 0.000 0.000 0.306 310 V C -0.654 175.399 176.094 -0.069 0.000 1.065 310 V CA -0.784 61.489 62.300 -0.046 0.000 0.894 310 V CB 1.915 33.690 31.823 -0.081 0.000 1.004 310 V HN 0.689 nan 8.190 nan 0.000 0.424 311 I N 5.603 126.162 120.570 -0.019 0.000 2.355 311 I HA 0.472 4.642 4.170 0.000 0.000 0.288 311 I C -0.406 175.736 176.117 0.041 0.000 0.999 311 I CA -0.401 60.882 61.300 -0.028 0.000 1.163 311 I CB 1.640 39.607 38.000 -0.054 0.000 1.316 311 I HN 0.427 nan 8.210 nan 0.000 0.454 312 I N 6.872 127.401 120.570 -0.067 0.000 2.395 312 I HA 0.228 4.398 4.170 0.000 0.000 0.289 312 I C -0.297 175.908 176.117 0.147 0.000 1.023 312 I CA -0.570 60.740 61.300 0.018 0.000 1.350 312 I CB 1.406 39.257 38.000 -0.248 0.000 1.409 312 I HN 0.208 nan 8.210 nan 0.000 0.507 313 V N 8.640 128.661 119.914 0.178 0.000 2.304 313 V HA 0.320 4.441 4.120 0.000 0.000 0.278 313 V C -2.173 174.001 176.094 0.134 0.000 1.018 313 V CA -1.435 60.965 62.300 0.166 0.000 0.814 313 V CB 1.219 33.109 31.823 0.112 0.000 1.021 313 V HN 0.599 nan 8.190 nan 0.000 0.440 314 P HA 0.609 nan 4.420 nan 0.000 0.290 314 P C -0.217 177.132 177.300 0.082 0.000 1.275 314 P CA -0.100 63.073 63.100 0.122 0.000 0.841 314 P CB 2.800 34.586 31.700 0.143 0.000 1.042 315 G N 0.593 109.424 108.800 0.052 0.000 2.766 315 G HA2 0.209 4.169 3.960 0.000 0.000 0.288 315 G HA3 0.209 4.169 3.960 0.000 0.000 0.288 315 G C -0.181 174.733 174.900 0.022 0.000 1.408 315 G CA -0.563 44.566 45.100 0.048 0.000 0.852 315 G HN 0.338 nan 8.290 nan 0.000 0.487 316 Y N 0.828 121.065 120.300 -0.106 0.000 2.181 316 Y HA -0.288 4.262 4.550 0.000 0.000 0.279 316 Y C 2.494 178.340 175.900 -0.091 0.000 1.228 316 Y CA 2.898 60.910 58.100 -0.148 0.000 1.164 316 Y CB -0.488 37.934 38.460 -0.064 0.000 0.959 316 Y HN 0.538 nan 8.280 nan 0.000 0.521 317 G N 0.446 109.206 108.800 -0.067 0.000 2.529 317 G HA2 -0.391 3.569 3.960 0.000 0.000 0.219 317 G HA3 -0.391 3.569 3.960 0.000 0.000 0.219 317 G C 1.736 176.545 174.900 -0.151 0.000 1.177 317 G CA 1.939 46.966 45.100 -0.122 0.000 0.773 317 G HN 0.632 nan 8.290 nan 0.000 0.573 318 M N 0.330 119.875 119.600 -0.091 0.000 2.117 318 M HA 0.249 4.729 4.480 0.000 0.000 0.262 318 M C 2.638 178.868 176.300 -0.117 0.000 1.065 318 M CA 2.118 57.380 55.300 -0.064 0.000 1.114 318 M CB -0.428 32.165 32.600 -0.011 0.000 1.361 318 M HN 0.148 nan 8.290 nan 0.000 0.408 319 A N 0.999 123.695 122.820 -0.207 0.000 1.883 319 A HA -0.080 4.240 4.320 0.000 0.000 0.217 319 A C 2.237 179.698 177.584 -0.205 0.000 1.186 319 A CA 2.243 54.150 52.037 -0.218 0.000 0.624 319 A CB -1.331 17.390 19.000 -0.465 0.000 0.822 319 A HN 0.452 nan 8.150 nan 0.000 0.444 320 V N -0.918 118.753 119.914 -0.406 0.000 2.720 320 V HA -0.117 4.003 4.120 0.000 0.000 0.256 320 V C 2.482 178.484 176.094 -0.152 0.000 1.082 320 V CA 1.763 63.849 62.300 -0.357 0.000 1.101 320 V CB -0.922 30.593 31.823 -0.512 0.000 0.693 320 V HN 0.630 nan 8.190 nan 0.000 0.479 321 A N -1.977 120.776 122.820 -0.112 0.000 2.288 321 A HA 0.191 4.511 4.320 0.000 0.000 0.216 321 A C 0.926 178.506 177.584 -0.008 0.000 1.199 321 A CA -0.043 51.968 52.037 -0.043 0.000 0.891 321 A CB 0.216 19.199 19.000 -0.028 0.000 0.923 321 A HN 0.380 nan 8.150 nan 0.000 0.500 322 Q N -1.593 118.200 119.800 -0.011 0.000 2.460 322 Q HA -0.249 4.091 4.340 0.000 0.000 0.311 322 Q C 0.987 177.018 176.000 0.052 0.000 1.396 322 Q CA 0.765 56.587 55.803 0.032 0.000 0.838 322 Q CB -2.376 26.400 28.738 0.062 0.000 1.140 322 Q HN 0.884 nan 8.270 nan 0.000 0.415 323 A N 0.839 123.675 122.820 0.025 0.000 1.898 323 A HA -0.218 4.102 4.320 0.000 0.000 0.214 323 A C 1.958 179.560 177.584 0.030 0.000 1.183 323 A CA 1.488 53.552 52.037 0.045 0.000 0.622 323 A CB -0.217 18.813 19.000 0.050 0.000 0.824 323 A HN 0.670 nan 8.150 nan 0.000 0.444 324 Q N 0.035 119.816 119.800 -0.032 0.000 2.269 324 Q HA -0.392 3.948 4.340 0.000 0.000 0.221 324 Q C 1.577 177.454 176.000 -0.206 0.000 1.064 324 Q CA 2.571 58.286 55.803 -0.146 0.000 0.971 324 Q CB -1.391 27.180 28.738 -0.280 0.000 1.087 324 Q HN 0.805 nan 8.270 nan 0.000 0.444 325 H N 0.314 119.401 119.070 0.027 0.000 2.436 325 H HA 0.218 4.774 4.556 0.000 0.000 0.294 325 H C 2.316 177.658 175.328 0.024 0.000 1.048 325 H CA 1.147 57.208 56.048 0.022 0.000 1.353 325 H CB -0.110 29.662 29.762 0.015 0.000 1.414 325 H HN 0.557 nan 8.280 nan 0.000 0.536 326 A N 1.456 124.349 122.820 0.121 0.000 1.841 326 A HA -0.122 4.198 4.320 0.000 0.000 0.214 326 A C 2.503 180.117 177.584 0.050 0.000 1.195 326 A CA 1.129 53.213 52.037 0.079 0.000 0.611 326 A CB -0.905 18.140 19.000 0.074 0.000 0.835 326 A HN 0.246 nan 8.150 nan 0.000 0.443 327 L N -0.133 121.123 121.223 0.054 0.000 1.951 327 L HA -0.230 4.110 4.340 0.000 0.000 0.222 327 L C 2.542 179.431 176.870 0.032 0.000 1.078 327 L CA 2.522 57.388 54.840 0.044 0.000 0.778 327 L CB -0.572 41.549 42.059 0.103 0.000 0.893 327 L HN 0.420 nan 8.230 nan 0.000 0.436 328 R N -0.280 120.258 120.500 0.063 0.000 2.211 328 R HA -0.235 4.106 4.340 0.000 0.000 0.240 328 R C 2.134 178.461 176.300 0.044 0.000 1.144 328 R CA 1.922 58.069 56.100 0.078 0.000 0.992 328 R CB -0.329 29.991 30.300 0.034 0.000 0.869 328 R HN 0.675 nan 8.270 nan 0.000 0.462 329 E N -0.336 119.882 120.200 0.029 0.000 2.086 329 E HA -0.121 4.229 4.350 0.000 0.000 0.190 329 E C 2.071 178.658 176.600 -0.021 0.000 0.975 329 E CA 0.707 57.115 56.400 0.014 0.000 0.813 329 E CB -0.073 29.641 29.700 0.024 0.000 0.768 329 E HN 0.250 nan 8.360 nan 0.000 0.457 330 M N 0.455 120.024 119.600 -0.052 0.000 2.080 330 M HA -0.177 4.303 4.480 0.000 0.000 0.260 330 M C 2.203 178.425 176.300 -0.130 0.000 1.068 330 M CA 1.934 57.165 55.300 -0.115 0.000 1.109 330 M CB -0.133 32.345 32.600 -0.204 0.000 1.342 330 M HN 0.186 nan 8.290 nan 0.000 0.405 331 A N 0.041 122.790 122.820 -0.118 0.000 2.084 331 A HA -0.216 4.104 4.320 0.000 0.000 0.221 331 A C 1.550 179.103 177.584 -0.052 0.000 1.161 331 A CA 2.251 54.225 52.037 -0.104 0.000 0.653 331 A CB -0.775 18.219 19.000 -0.010 0.000 0.802 331 A HN 0.617 nan 8.150 nan 0.000 0.457 332 D N -0.890 119.493 120.400 -0.029 0.000 2.197 332 D HA 0.009 4.649 4.640 0.000 0.000 0.212 332 D C 2.163 178.447 176.300 -0.027 0.000 0.963 332 D CA 1.070 55.060 54.000 -0.015 0.000 0.864 332 D CB -0.494 40.306 40.800 0.000 0.000 1.009 332 D HN 0.142 nan 8.370 nan 0.000 0.479 333 V N 1.481 121.374 119.914 -0.035 0.000 2.222 333 V HA -0.292 3.828 4.120 0.000 0.000 0.252 333 V C 2.535 178.605 176.094 -0.041 0.000 1.060 333 V CA 1.439 63.717 62.300 -0.036 0.000 1.027 333 V CB -0.597 31.198 31.823 -0.047 0.000 0.644 333 V HN 0.141 nan 8.190 nan 0.000 0.448 334 L N -0.408 120.777 121.223 -0.063 0.000 1.951 334 L HA -0.245 4.095 4.340 0.000 0.000 0.222 334 L C 2.407 179.250 176.870 -0.045 0.000 1.078 334 L CA 2.134 56.935 54.840 -0.065 0.000 0.778 334 L CB -1.180 40.815 42.059 -0.107 0.000 0.893 334 L HN 0.282 nan 8.230 nan 0.000 0.436 335 K N -0.307 120.067 120.400 -0.044 0.000 2.052 335 K HA -0.305 4.015 4.320 0.000 0.000 0.215 335 K C 2.016 178.607 176.600 -0.015 0.000 1.053 335 K CA 2.519 58.791 56.287 -0.025 0.000 0.934 335 K CB -0.254 32.237 32.500 -0.014 0.000 0.717 335 K HN 0.486 nan 8.250 nan 0.000 0.450 336 K N 1.255 121.647 120.400 -0.014 0.000 1.991 336 K HA -0.216 4.105 4.320 0.000 0.000 0.212 336 K C 1.105 177.700 176.600 -0.008 0.000 1.049 336 K CA 2.003 58.285 56.287 -0.008 0.000 0.932 336 K CB -0.394 32.102 32.500 -0.007 0.000 0.717 336 K HN 0.264 nan 8.250 nan 0.000 0.441 337 E N 0.818 121.012 120.200 -0.010 0.000 2.594 337 E HA 0.189 4.539 4.350 0.000 0.000 0.300 337 E C 0.552 177.148 176.600 -0.006 0.000 1.568 337 E CA -0.029 56.367 56.400 -0.006 0.000 1.811 337 E CB -0.086 29.612 29.700 -0.002 0.000 1.458 337 E HN 0.600 nan 8.360 nan 0.000 0.470 338 G N 0.478 109.274 108.800 -0.007 0.000 4.686 338 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 338 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 338 G C 0.325 175.217 174.900 -0.013 0.000 1.589 338 G CA -0.298 44.797 45.100 -0.008 0.000 1.172 338 G HN 0.462 nan 8.290 nan 0.000 0.660 339 V N 2.441 122.344 119.914 -0.019 0.000 2.839 339 V HA 0.144 4.264 4.120 0.000 0.000 0.296 339 V C 0.888 176.964 176.094 -0.030 0.000 1.239 339 V CA 1.584 63.867 62.300 -0.028 0.000 1.349 339 V CB 0.616 32.413 31.823 -0.043 0.000 0.852 339 V HN 0.644 nan 8.190 nan 0.000 0.504 340 E N 3.383 123.566 120.200 -0.029 0.000 2.259 340 E HA 0.530 4.880 4.350 0.000 0.000 0.281 340 E C -0.966 175.610 176.600 -0.039 0.000 1.027 340 E CA -0.430 55.957 56.400 -0.022 0.000 0.838 340 E CB 1.445 31.134 29.700 -0.019 0.000 1.066 340 E HN 0.546 nan 8.360 nan 0.000 0.401 341 V N 3.233 123.126 119.914 -0.034 0.000 2.735 341 V HA 0.556 4.676 4.120 0.000 0.000 0.310 341 V C -0.549 175.526 176.094 -0.032 0.000 1.061 341 V CA -0.580 61.671 62.300 -0.082 0.000 0.913 341 V CB 1.892 33.635 31.823 -0.134 0.000 1.005 341 V HN 0.828 nan 8.190 nan 0.000 0.428 342 S N 2.779 118.426 115.700 -0.088 0.000 2.596 342 S HA 0.809 5.279 4.470 0.000 0.000 0.270 342 S C -1.779 172.778 174.600 -0.072 0.000 1.155 342 S CA -0.855 57.401 58.200 0.093 0.000 0.827 342 S CB 1.579 64.999 63.200 0.367 0.000 1.130 342 S HN 0.407 nan 8.310 nan 0.000 0.467 343 Y N 0.103 120.460 120.300 0.095 0.000 2.409 343 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 343 Y C 0.363 176.335 175.900 0.119 0.000 1.033 343 Y CA -0.832 57.310 58.100 0.070 0.000 1.094 343 Y CB 2.071 40.529 38.460 -0.003 0.000 1.210 343 Y HN 1.037 nan 8.280 nan 0.000 0.456 344 A N 4.329 127.307 122.820 0.264 0.000 2.654 344 A HA 0.536 4.856 4.320 0.000 0.000 0.345 344 A C -0.887 176.829 177.584 0.221 0.000 1.368 344 A CA -0.556 51.622 52.037 0.233 0.000 0.895 344 A CB -0.654 18.523 19.000 0.294 0.000 1.143 344 A HN 0.543 nan 8.150 nan 0.000 0.490 345 I N 3.010 123.680 120.570 0.166 0.000 2.471 345 I HA 0.127 4.298 4.170 0.000 0.000 0.286 345 I C 0.573 176.776 176.117 0.143 0.000 1.079 345 I CA 0.097 61.477 61.300 0.133 0.000 1.398 345 I CB 0.087 38.120 38.000 0.055 0.000 1.403 345 I HN 0.554 nan 8.210 nan 0.000 0.530 346 H N 9.342 128.460 119.070 0.079 0.000 2.502 346 H HA 0.263 4.819 4.556 0.000 0.000 0.327 346 H C -1.653 173.702 175.328 0.044 0.000 1.099 346 H CA -1.886 54.203 56.048 0.069 0.000 1.323 346 H CB 2.057 31.860 29.762 0.068 0.000 1.450 346 H HN 0.304 nan 8.280 nan 0.000 0.502 347 P HA -0.174 nan 4.420 nan 0.000 0.219 347 P C 0.828 178.239 177.300 0.185 0.000 1.144 347 P CA 1.403 64.585 63.100 0.137 0.000 0.806 347 P CB 0.274 32.001 31.700 0.045 0.000 0.771 348 V N -5.352 114.741 119.914 0.298 0.000 3.330 348 V HA 0.547 4.667 4.120 0.000 0.000 0.309 348 V C 0.891 176.991 176.094 0.010 0.000 1.481 348 V CA -0.537 61.819 62.300 0.093 0.000 1.068 348 V CB -0.631 31.212 31.823 0.032 0.000 0.935 348 V HN 0.023 nan 8.190 nan 0.000 0.453 349 A N 1.340 124.197 122.820 0.061 0.000 2.548 349 A HA 0.579 4.899 4.320 0.000 0.000 0.247 349 A C 1.223 178.831 177.584 0.039 0.000 1.067 349 A CA 1.274 53.328 52.037 0.029 0.000 0.757 349 A CB -0.953 18.100 19.000 0.089 0.000 0.996 349 A HN 2.134 nan 8.150 nan 0.000 0.504 350 G N 2.228 111.042 108.800 0.023 0.000 2.587 350 G HA2 -0.118 3.842 3.960 0.000 0.000 0.212 350 G HA3 -0.118 3.842 3.960 0.000 0.000 0.212 350 G C 0.401 175.330 174.900 0.048 0.000 1.327 350 G CA 0.035 45.190 45.100 0.092 0.000 0.898 350 G HN 0.786 nan 8.290 nan 0.000 0.551 351 R N -0.517 120.138 120.500 0.258 0.000 2.316 351 R HA 0.250 4.590 4.340 0.000 0.000 0.201 351 R C 1.269 177.536 176.300 -0.056 0.000 0.888 351 R CA 1.492 57.548 56.100 -0.074 0.000 1.041 351 R CB -0.003 30.194 30.300 -0.172 0.000 1.115 351 R HN 0.824 nan 8.270 nan 0.000 0.559 352 M N -0.474 119.135 119.600 0.015 0.000 2.518 352 M HA 0.589 5.069 4.480 0.000 0.000 0.300 352 M C -2.720 173.593 176.300 0.021 0.000 1.175 352 M CA -2.228 53.053 55.300 -0.030 0.000 0.890 352 M CB 2.503 35.036 32.600 -0.112 0.000 1.710 352 M HN -0.356 nan 8.290 nan 0.000 0.453 353 P HA 0.133 nan 4.420 nan 0.000 0.257 353 P C 0.725 178.041 177.300 0.027 0.000 1.189 353 P CA 1.707 64.818 63.100 0.019 0.000 0.780 353 P CB 0.091 31.794 31.700 0.006 0.000 0.772 354 G N 2.254 111.083 108.800 0.048 0.000 2.132 354 G HA2 -0.325 3.635 3.960 0.000 0.000 0.234 354 G HA3 -0.325 3.635 3.960 0.000 0.000 0.234 354 G C 0.942 175.900 174.900 0.096 0.000 0.989 354 G CA 0.342 45.467 45.100 0.042 0.000 0.676 354 G HN 0.669 nan 8.290 nan 0.000 0.522 355 H N -0.716 118.360 119.070 0.010 0.000 2.422 355 H HA -0.046 4.510 4.556 0.000 0.000 0.298 355 H C 2.686 178.027 175.328 0.021 0.000 1.098 355 H CA 1.563 57.627 56.048 0.028 0.000 1.315 355 H CB 0.097 29.893 29.762 0.056 0.000 1.382 355 H HN 0.422 nan 8.280 nan 0.000 0.523 356 M N 0.172 119.843 119.600 0.118 0.000 2.236 356 M HA -0.091 4.389 4.480 0.000 0.000 0.266 356 M C 1.756 178.046 176.300 -0.017 0.000 1.070 356 M CA 1.054 56.364 55.300 0.017 0.000 1.137 356 M CB -0.952 31.654 32.600 0.010 0.000 1.378 356 M HN 0.327 nan 8.290 nan 0.000 0.426 357 N N 0.573 119.257 118.700 -0.027 0.000 2.025 357 N HA -0.135 4.605 4.740 0.000 0.000 0.194 357 N C 1.777 177.266 175.510 -0.034 0.000 1.044 357 N CA 1.984 54.981 53.050 -0.087 0.000 0.851 357 N CB -0.548 37.873 38.487 -0.111 0.000 1.036 357 N HN 0.170 nan 8.380 nan 0.000 0.422 358 V N 1.048 120.975 119.914 0.020 0.000 2.220 358 V HA -0.288 3.833 4.120 0.000 0.000 0.250 358 V C 2.139 178.249 176.094 0.027 0.000 1.056 358 V CA 1.792 64.117 62.300 0.041 0.000 1.016 358 V CB -1.268 30.591 31.823 0.061 0.000 0.639 358 V HN 0.297 nan 8.190 nan 0.000 0.446 359 L N -0.802 120.446 121.223 0.042 0.000 2.187 359 L HA -0.165 4.175 4.340 0.000 0.000 0.213 359 L C 2.495 179.311 176.870 -0.090 0.000 1.100 359 L CA 1.361 56.200 54.840 -0.001 0.000 0.765 359 L CB -0.508 41.564 42.059 0.022 0.000 0.904 359 L HN 0.334 nan 8.230 nan 0.000 0.437 360 L N -0.948 120.215 121.223 -0.099 0.000 2.202 360 L HA 0.003 4.343 4.340 0.000 0.000 0.205 360 L C 2.694 179.484 176.870 -0.133 0.000 1.083 360 L CA 0.678 55.413 54.840 -0.174 0.000 0.790 360 L CB -0.399 41.504 42.059 -0.260 0.000 0.942 360 L HN 0.165 nan 8.230 nan 0.000 0.452 361 A N -0.569 122.224 122.820 -0.046 0.000 2.119 361 A HA -0.182 4.138 4.320 0.000 0.000 0.217 361 A C 2.154 179.746 177.584 0.013 0.000 1.153 361 A CA 1.136 53.198 52.037 0.042 0.000 0.692 361 A CB -0.298 18.793 19.000 0.151 0.000 0.799 361 A HN 0.433 nan 8.150 nan 0.000 0.458 362 E N -0.221 119.970 120.200 -0.015 0.000 2.216 362 E HA 0.028 4.378 4.350 0.000 0.000 0.192 362 E C 1.771 178.382 176.600 0.020 0.000 0.988 362 E CA 0.698 57.113 56.400 0.026 0.000 0.834 362 E CB -0.094 29.633 29.700 0.045 0.000 0.772 362 E HN 0.541 nan 8.360 nan 0.000 0.479 363 A N 0.680 123.379 122.820 -0.202 0.000 2.178 363 A HA 0.026 4.346 4.320 0.000 0.000 0.211 363 A C 0.544 178.108 177.584 -0.033 0.000 1.157 363 A CA 0.389 52.254 52.037 -0.288 0.000 0.780 363 A CB 0.107 18.831 19.000 -0.461 0.000 0.828 363 A HN 0.371 nan 8.150 nan 0.000 0.476 364 N N -1.163 117.520 118.700 -0.029 0.000 2.862 364 N HA -0.120 4.620 4.740 0.000 0.000 0.248 364 N C -0.339 175.157 175.510 -0.024 0.000 1.116 364 N CA 0.784 53.829 53.050 -0.008 0.000 0.727 364 N CB -1.879 36.618 38.487 0.018 0.000 1.083 364 N HN 0.215 nan 8.380 nan 0.000 0.555 365 V N 1.911 121.781 119.914 -0.074 0.000 2.529 365 V HA 0.096 4.216 4.120 0.000 0.000 0.292 365 V C -1.535 174.522 176.094 -0.061 0.000 1.028 365 V CA -0.513 61.715 62.300 -0.119 0.000 1.074 365 V CB 0.488 32.084 31.823 -0.378 0.000 0.958 365 V HN 0.025 nan 8.190 nan 0.000 0.481 366 P HA -0.017 nan 4.420 nan 0.000 0.261 366 P C 0.172 177.493 177.300 0.034 0.000 1.183 366 P CA 0.113 63.222 63.100 0.014 0.000 0.761 366 P CB 0.202 31.907 31.700 0.009 0.000 0.785 367 Y N 2.335 122.547 120.300 -0.146 0.000 2.365 367 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 367 Y C 1.912 177.679 175.900 -0.222 0.000 1.162 367 Y CA 1.549 59.547 58.100 -0.170 0.000 1.260 367 Y CB -0.675 37.714 38.460 -0.118 0.000 0.976 367 Y HN 0.463 nan 8.280 nan 0.000 0.548 368 D N -1.084 119.289 120.400 -0.046 0.000 2.349 368 D HA -0.080 4.560 4.640 0.000 0.000 0.215 368 D C 0.804 176.902 176.300 -0.337 0.000 1.016 368 D CA 0.485 54.391 54.000 -0.158 0.000 0.870 368 D CB -0.196 40.582 40.800 -0.036 0.000 0.917 368 D HN 0.440 nan 8.370 nan 0.000 0.524 369 E N 0.328 120.371 120.200 -0.261 0.000 2.474 369 E HA 0.133 4.483 4.350 0.000 0.000 0.195 369 E C -0.154 176.250 176.600 -0.326 0.000 1.039 369 E CA -0.074 56.221 56.400 -0.174 0.000 0.881 369 E CB 1.501 31.288 29.700 0.145 0.000 0.970 369 E HN 0.069 nan 8.360 nan 0.000 0.486 370 V N 2.117 121.683 119.914 -0.581 0.000 2.347 370 V HA 0.298 4.418 4.120 0.000 0.000 0.280 370 V C -0.644 175.056 176.094 -0.658 0.000 1.021 370 V CA -0.425 61.593 62.300 -0.470 0.000 0.847 370 V CB 0.176 31.758 31.823 -0.401 0.000 0.990 370 V HN 0.015 nan 8.190 nan 0.000 0.444 371 F N 1.643 121.594 119.950 0.002 0.000 2.579 371 F HA 0.580 5.107 4.527 0.000 0.000 0.324 371 F C 0.715 176.498 175.800 -0.028 0.000 1.058 371 F CA -1.085 56.900 58.000 -0.026 0.000 0.944 371 F CB 1.238 40.217 39.000 -0.036 0.000 1.245 371 F HN 0.408 nan 8.300 nan 0.000 0.477 372 E N 0.812 121.108 120.200 0.161 0.000 2.369 372 E HA 0.151 4.501 4.350 0.000 0.000 0.255 372 E C 0.753 177.387 176.600 0.056 0.000 1.172 372 E CA -0.562 55.878 56.400 0.067 0.000 0.932 372 E CB 0.788 30.507 29.700 0.031 0.000 1.040 372 E HN 0.566 nan 8.360 nan 0.000 0.454 373 L N 1.195 122.418 121.223 -0.001 0.000 1.994 373 L HA -0.159 4.181 4.340 0.000 0.000 0.208 373 L C 1.920 178.779 176.870 -0.019 0.000 1.071 373 L CA 1.971 56.792 54.840 -0.031 0.000 0.745 373 L CB -0.578 41.357 42.059 -0.206 0.000 0.892 373 L HN 0.705 nan 8.230 nan 0.000 0.431 374 E N -0.802 119.377 120.200 -0.035 0.000 2.501 374 E HA -0.224 4.126 4.350 0.000 0.000 0.203 374 E C 1.337 177.927 176.600 -0.018 0.000 1.072 374 E CA 1.097 57.482 56.400 -0.025 0.000 0.885 374 E CB 0.085 29.770 29.700 -0.025 0.000 0.813 374 E HN 0.879 nan 8.360 nan 0.000 0.556 375 E N -1.466 118.722 120.200 -0.020 0.000 2.701 375 E HA -0.026 4.324 4.350 0.000 0.000 0.201 375 E C 1.887 178.410 176.600 -0.129 0.000 0.961 375 E CA -0.321 56.047 56.400 -0.053 0.000 1.659 375 E CB -0.611 29.071 29.700 -0.031 0.000 1.970 375 E HN 0.109 nan 8.360 nan 0.000 1.021 376 I N 2.545 123.036 120.570 -0.132 0.000 2.315 376 I HA -0.155 4.015 4.170 0.000 0.000 0.248 376 I C 1.904 177.820 176.117 -0.335 0.000 1.117 376 I CA 1.517 62.640 61.300 -0.295 0.000 1.404 376 I CB -0.860 37.040 38.000 -0.166 0.000 1.071 376 I HN 0.207 nan 8.210 nan 0.000 0.419 377 N N 1.324 119.938 118.700 -0.143 0.000 2.055 377 N HA -0.257 4.483 4.740 0.000 0.000 0.200 377 N C 1.016 176.540 175.510 0.024 0.000 1.037 377 N CA 2.472 55.552 53.050 0.050 0.000 0.881 377 N CB -0.279 38.307 38.487 0.165 0.000 1.075 377 N HN 0.382 nan 8.380 nan 0.000 0.470 378 S N -1.135 114.561 115.700 -0.007 0.000 3.772 378 S HA 0.093 4.563 4.470 0.000 0.000 0.191 378 S C 0.496 175.050 174.600 -0.077 0.000 1.060 378 S CA 0.408 58.601 58.200 -0.010 0.000 1.051 378 S CB -0.580 62.605 63.200 -0.025 0.000 1.578 378 S HN 0.524 nan 8.310 nan 0.000 0.481 379 S N 0.181 115.824 115.700 -0.094 0.000 2.208 379 S HA 0.093 4.563 4.470 0.000 0.000 0.234 379 S C 0.661 175.182 174.600 -0.132 0.000 0.907 379 S CA -0.331 57.775 58.200 -0.155 0.000 1.616 379 S CB -1.325 61.712 63.200 -0.273 0.000 1.218 379 S HN 0.421 nan 8.310 nan 0.000 0.588 380 F N 3.292 123.215 119.950 -0.045 0.000 2.202 380 F HA -0.066 4.461 4.527 0.000 0.000 0.301 380 F C 2.766 178.547 175.800 -0.032 0.000 1.082 380 F CA 2.040 60.019 58.000 -0.036 0.000 1.313 380 F CB -0.453 38.529 39.000 -0.029 0.000 1.024 380 F HN 0.307 nan 8.300 nan 0.000 0.495 381 Q N -0.505 119.387 119.800 0.154 0.000 2.103 381 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 381 Q C 2.175 178.201 176.000 0.043 0.000 1.008 381 Q CA 2.469 58.319 55.803 0.078 0.000 0.879 381 Q CB -1.002 27.762 28.738 0.043 0.000 0.946 381 Q HN 0.504 nan 8.270 nan 0.000 0.413 382 T N -2.143 112.418 114.554 0.013 0.000 3.129 382 T HA 0.404 4.754 4.350 0.000 0.000 0.251 382 T C 0.498 175.196 174.700 -0.003 0.000 1.117 382 T CA 0.116 62.213 62.100 -0.004 0.000 1.034 382 T CB 0.105 68.956 68.868 -0.028 0.000 0.968 382 T HN 0.302 nan 8.240 nan 0.000 0.526 383 A N 1.147 123.977 122.820 0.017 0.000 2.488 383 A HA 0.245 4.565 4.320 0.000 0.000 0.249 383 A C 1.246 178.849 177.584 0.032 0.000 1.083 383 A CA -0.304 51.747 52.037 0.023 0.000 0.768 383 A CB 0.060 19.106 19.000 0.077 0.000 1.017 383 A HN 0.415 nan 8.150 nan 0.000 0.496 384 D N 0.814 121.224 120.400 0.017 0.000 2.123 384 D HA 0.020 4.660 4.640 0.000 0.000 0.200 384 D C 0.005 176.322 176.300 0.028 0.000 0.976 384 D CA 1.607 55.617 54.000 0.018 0.000 0.831 384 D CB 0.322 41.128 40.800 0.009 0.000 0.974 384 D HN 0.300 nan 8.370 nan 0.000 0.469 385 V N -0.014 119.921 119.914 0.035 0.000 2.888 385 V HA 0.538 4.658 4.120 0.000 0.000 0.309 385 V C -0.847 175.288 176.094 0.068 0.000 1.114 385 V CA -0.991 61.336 62.300 0.045 0.000 0.940 385 V CB 2.023 33.879 31.823 0.056 0.000 1.021 385 V HN 0.066 nan 8.190 nan 0.000 0.426 386 A N 3.570 126.418 122.820 0.046 0.000 2.291 386 A HA 0.775 5.095 4.320 0.000 0.000 0.311 386 A C -1.132 176.444 177.584 -0.014 0.000 1.224 386 A CA -0.304 51.765 52.037 0.054 0.000 0.821 386 A CB 0.411 19.397 19.000 -0.023 0.000 1.172 386 A HN 0.809 nan 8.150 nan 0.000 0.494 387 F N 4.372 124.258 119.950 -0.106 0.000 2.351 387 F HA 0.449 4.976 4.527 0.000 0.000 0.362 387 F C -0.279 175.432 175.800 -0.148 0.000 1.131 387 F CA -0.331 57.590 58.000 -0.133 0.000 1.187 387 F CB 0.754 39.695 39.000 -0.100 0.000 1.434 387 F HN 0.282 nan 8.300 nan 0.000 0.553 388 V N 7.781 127.390 119.914 -0.508 0.000 2.406 388 V HA 0.268 4.388 4.120 0.000 0.000 0.272 388 V C -0.052 175.812 176.094 -0.383 0.000 1.043 388 V CA -0.508 61.555 62.300 -0.395 0.000 0.915 388 V CB 1.443 32.910 31.823 -0.594 0.000 0.988 388 V HN 0.601 nan 8.190 nan 0.000 0.466 389 I N 4.746 125.224 120.570 -0.152 0.000 2.448 389 I HA 0.621 4.791 4.170 0.000 0.000 0.281 389 I C 0.826 176.952 176.117 0.014 0.000 1.027 389 I CA 0.236 61.484 61.300 -0.086 0.000 1.111 389 I CB 0.936 38.964 38.000 0.046 0.000 1.236 389 I HN 0.822 nan 8.210 nan 0.000 0.452 390 G N 4.775 113.596 108.800 0.035 0.000 2.147 390 G HA2 -0.132 3.828 3.960 0.000 0.000 0.244 390 G HA3 -0.132 3.828 3.960 0.000 0.000 0.244 390 G C -0.024 174.934 174.900 0.097 0.000 1.005 390 G CA 0.213 45.346 45.100 0.056 0.000 0.713 390 G HN 1.148 nan 8.290 nan 0.000 0.515 391 A N -1.009 121.892 122.820 0.135 0.000 2.413 391 A HA 0.892 5.212 4.320 0.000 0.000 0.307 391 A C 0.295 178.029 177.584 0.249 0.000 1.087 391 A CA 0.286 52.414 52.037 0.152 0.000 0.750 391 A CB 1.682 20.746 19.000 0.105 0.000 1.296 391 A HN 0.414 nan 8.150 nan 0.000 0.423 392 N N -0.319 118.500 118.700 0.199 0.000 3.342 392 N HA -0.008 4.732 4.740 0.000 0.000 0.211 392 N C 0.461 176.050 175.510 0.132 0.000 1.380 392 N CA 0.766 53.952 53.050 0.226 0.000 1.192 392 N CB -0.410 38.212 38.487 0.224 0.000 1.060 392 N HN 0.504 nan 8.380 nan 0.000 0.743 393 D N 1.476 121.931 120.400 0.091 0.000 2.248 393 D HA -0.184 4.456 4.640 0.000 0.000 0.189 393 D C 1.834 178.114 176.300 -0.034 0.000 1.011 393 D CA 2.520 56.542 54.000 0.037 0.000 0.868 393 D CB -0.798 40.017 40.800 0.025 0.000 0.931 393 D HN 0.374 nan 8.370 nan 0.000 0.449 394 V N -1.034 118.800 119.914 -0.133 0.000 2.982 394 V HA -0.191 3.929 4.120 0.000 0.000 0.265 394 V C 1.929 178.038 176.094 0.025 0.000 1.122 394 V CA 2.226 64.361 62.300 -0.275 0.000 1.143 394 V CB -1.321 30.288 31.823 -0.357 0.000 0.726 394 V HN 0.405 nan 8.190 nan 0.000 0.507 395 T N -3.558 111.022 114.554 0.043 0.000 3.018 395 T HA 0.141 4.491 4.350 0.000 0.000 0.246 395 T C 1.000 175.721 174.700 0.035 0.000 1.026 395 T CA 0.253 62.379 62.100 0.043 0.000 1.081 395 T CB -0.590 68.348 68.868 0.117 0.000 0.970 395 T HN 0.418 nan 8.240 nan 0.000 0.475 396 N N 4.252 122.980 118.700 0.046 0.000 2.315 396 N HA 0.029 4.770 4.740 0.000 0.000 0.270 396 N C -1.297 174.239 175.510 0.044 0.000 1.329 396 N CA -1.193 51.883 53.050 0.043 0.000 0.860 396 N CB 1.354 39.879 38.487 0.064 0.000 1.095 396 N HN 0.240 nan 8.380 nan 0.000 0.487 397 P HA -0.100 nan 4.420 nan 0.000 0.221 397 P C 0.875 178.216 177.300 0.067 0.000 1.150 397 P CA 0.794 63.918 63.100 0.040 0.000 0.800 397 P CB 0.115 31.830 31.700 0.025 0.000 0.787 398 A N 1.489 124.353 122.820 0.073 0.000 1.927 398 A HA -0.188 4.132 4.320 0.000 0.000 0.220 398 A C 2.447 180.136 177.584 0.175 0.000 1.185 398 A CA 2.371 54.467 52.037 0.098 0.000 0.639 398 A CB -1.667 17.380 19.000 0.078 0.000 0.820 398 A HN 0.264 nan 8.150 nan 0.000 0.451 399 A N -1.211 121.702 122.820 0.153 0.000 2.259 399 A HA -0.075 4.245 4.320 0.000 0.000 0.212 399 A C 1.958 179.595 177.584 0.089 0.000 1.178 399 A CA 1.794 53.921 52.037 0.151 0.000 0.734 399 A CB -0.367 18.671 19.000 0.062 0.000 0.774 399 A HN 0.622 nan 8.150 nan 0.000 0.481 400 K N -1.072 119.419 120.400 0.151 0.000 2.244 400 K HA -0.038 4.282 4.320 0.000 0.000 0.200 400 K C 1.973 178.783 176.600 0.350 0.000 1.052 400 K CA 1.395 57.760 56.287 0.130 0.000 0.980 400 K CB 0.149 32.694 32.500 0.074 0.000 0.838 400 K HN 0.541 nan 8.250 nan 0.000 0.481 401 T N -2.549 112.189 114.554 0.307 0.000 3.071 401 T HA 0.025 4.375 4.350 0.000 0.000 0.239 401 T C 0.854 175.563 174.700 0.016 0.000 0.997 401 T CA 0.042 62.243 62.100 0.169 0.000 1.134 401 T CB -0.161 68.756 68.868 0.081 0.000 0.928 401 T HN -0.038 nan 8.240 nan 0.000 0.453 402 D N 3.676 124.089 120.400 0.021 0.000 2.608 402 D HA 0.215 4.855 4.640 0.000 0.000 0.224 402 D C -1.834 174.276 176.300 -0.317 0.000 1.123 402 D CA -1.868 52.072 54.000 -0.100 0.000 1.030 402 D CB 0.982 41.785 40.800 0.005 0.000 1.093 402 D HN 0.213 nan 8.370 nan 0.000 0.497 403 P HA -0.115 nan 4.420 nan 0.000 0.236 403 P C 1.403 178.397 177.300 -0.510 0.000 1.172 403 P CA 0.558 62.771 63.100 -1.479 0.000 0.759 403 P CB 0.244 31.172 31.700 -1.287 0.000 0.843 404 S N -2.276 113.268 115.700 -0.259 0.000 2.336 404 S HA -0.027 4.443 4.470 0.000 0.000 0.216 404 S C 1.336 175.930 174.600 -0.010 0.000 1.032 404 S CA 0.253 58.395 58.200 -0.097 0.000 0.973 404 S CB -1.238 61.914 63.200 -0.079 0.000 0.888 404 S HN 0.061 nan 8.310 nan 0.000 0.455 405 S N 3.602 119.313 115.700 0.019 0.000 2.573 405 S HA 0.110 4.580 4.470 0.000 0.000 0.297 405 S C -0.909 173.756 174.600 0.109 0.000 1.280 405 S CA -0.663 57.577 58.200 0.066 0.000 1.061 405 S CB 0.687 63.939 63.200 0.087 0.000 0.812 405 S HN 0.433 nan 8.310 nan 0.000 0.500 406 P HA -0.199 nan 4.420 nan 0.000 0.216 406 P C 1.522 178.877 177.300 0.092 0.000 1.154 406 P CA 1.717 64.859 63.100 0.070 0.000 0.865 406 P CB -0.328 31.394 31.700 0.037 0.000 0.789 407 I N -4.617 116.010 120.570 0.095 0.000 2.830 407 I HA -0.049 4.121 4.170 0.000 0.000 0.263 407 I C 1.339 177.508 176.117 0.087 0.000 1.230 407 I CA 0.099 61.450 61.300 0.085 0.000 1.480 407 I CB -1.516 36.531 38.000 0.079 0.000 1.095 407 I HN -0.269 nan 8.210 nan 0.000 0.455 408 Y N 4.467 124.784 120.300 0.028 0.000 2.833 408 Y HA 0.213 4.763 4.550 0.000 0.000 0.391 408 Y C 0.964 176.881 175.900 0.028 0.000 1.389 408 Y CA 0.535 58.651 58.100 0.026 0.000 1.817 408 Y CB -0.698 37.773 38.460 0.018 0.000 1.258 408 Y HN 0.421 nan 8.280 nan 0.000 0.488 409 G N 5.489 113.992 108.800 -0.495 0.000 2.244 409 G HA2 -0.044 3.916 3.960 0.000 0.000 0.163 409 G HA3 -0.044 3.916 3.960 0.000 0.000 0.163 409 G C -0.602 174.197 174.900 -0.169 0.000 1.064 409 G CA -0.290 44.555 45.100 -0.426 0.000 0.757 409 G HN 0.945 nan 8.290 nan 0.000 0.484 410 M N -0.546 118.993 119.600 -0.101 0.000 2.182 410 M HA 0.601 5.081 4.480 0.000 0.000 0.266 410 M C -2.868 173.452 176.300 0.033 0.000 0.989 410 M CA -1.928 53.367 55.300 -0.007 0.000 1.003 410 M CB 2.320 34.947 32.600 0.045 0.000 1.812 410 M HN -0.064 nan 8.290 nan 0.000 0.472 411 P HA 0.095 nan 4.420 nan 0.000 0.263 411 P C -0.865 176.502 177.300 0.112 0.000 1.175 411 P CA 0.363 63.478 63.100 0.025 0.000 0.761 411 P CB 0.420 32.109 31.700 -0.019 0.000 0.794 412 I N -0.720 119.921 120.570 0.118 0.000 3.206 412 I HA 0.488 4.658 4.170 0.000 0.000 0.313 412 I C -0.400 175.785 176.117 0.113 0.000 1.103 412 I CA -1.978 59.456 61.300 0.223 0.000 0.985 412 I CB 1.390 39.479 38.000 0.148 0.000 1.240 412 I HN 0.037 nan 8.210 nan 0.000 0.464 413 L N 1.949 123.251 121.223 0.131 0.000 2.319 413 L HA 0.215 4.555 4.340 0.000 0.000 0.280 413 L C 0.040 176.732 176.870 -0.297 0.000 1.099 413 L CA -0.170 54.669 54.840 -0.001 0.000 0.828 413 L CB 0.230 42.315 42.059 0.042 0.000 1.150 413 L HN 0.513 nan 8.230 nan 0.000 0.442 414 D N 2.526 122.742 120.400 -0.307 0.000 2.636 414 D HA -0.056 4.584 4.640 0.000 0.000 0.256 414 D C 1.826 177.742 176.300 -0.639 0.000 1.280 414 D CA 0.165 53.983 54.000 -0.304 0.000 0.910 414 D CB -0.103 40.686 40.800 -0.018 0.000 1.045 414 D HN 0.474 nan 8.370 nan 0.000 0.472 415 V N 0.025 119.360 119.914 -0.965 0.000 2.257 415 V HA -0.419 3.701 4.120 0.000 0.000 0.257 415 V C 2.163 178.046 176.094 -0.351 0.000 1.077 415 V CA 2.285 64.097 62.300 -0.814 0.000 1.063 415 V CB -1.147 30.360 31.823 -0.528 0.000 0.664 415 V HN 0.419 nan 8.190 nan 0.000 0.450 416 E N 1.230 121.301 120.200 -0.214 0.000 2.233 416 E HA -0.314 4.036 4.350 0.000 0.000 0.199 416 E C 1.986 178.553 176.600 -0.055 0.000 1.004 416 E CA 1.861 58.203 56.400 -0.095 0.000 0.819 416 E CB -0.593 29.075 29.700 -0.052 0.000 0.738 416 E HN 0.714 nan 8.360 nan 0.000 0.478 417 K N 0.793 121.161 120.400 -0.054 0.000 2.555 417 K HA 0.114 4.434 4.320 0.000 0.000 0.193 417 K C 0.834 177.465 176.600 0.050 0.000 1.032 417 K CA 0.350 56.647 56.287 0.015 0.000 1.004 417 K CB 0.138 32.668 32.500 0.051 0.000 0.804 417 K HN 0.179 nan 8.250 nan 0.000 0.496 418 A N 0.321 123.167 122.820 0.042 0.000 2.272 418 A HA 0.462 4.782 4.320 0.000 0.000 0.275 418 A C 1.387 178.989 177.584 0.030 0.000 1.096 418 A CA 0.004 52.084 52.037 0.071 0.000 0.822 418 A CB 0.290 19.348 19.000 0.097 0.000 1.088 418 A HN 0.218 nan 8.150 nan 0.000 0.495 419 G N -0.635 108.183 108.800 0.031 0.000 2.637 419 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 419 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 419 G C 0.503 175.409 174.900 0.010 0.000 1.289 419 G CA 1.531 46.642 45.100 0.019 0.000 0.816 419 G HN 0.781 nan 8.290 nan 0.000 0.580 420 T N 0.041 114.600 114.554 0.009 0.000 2.797 420 T HA 0.542 4.892 4.350 0.000 0.000 0.279 420 T C -0.815 173.867 174.700 -0.030 0.000 0.991 420 T CA -0.421 61.678 62.100 -0.001 0.000 0.979 420 T CB 2.521 71.397 68.868 0.013 0.000 0.943 420 T HN 0.031 nan 8.240 nan 0.000 0.444 421 V N 4.452 124.329 119.914 -0.062 0.000 2.398 421 V HA 0.440 4.560 4.120 0.000 0.000 0.286 421 V C -0.733 175.246 176.094 -0.192 0.000 1.026 421 V CA -0.765 61.436 62.300 -0.166 0.000 0.868 421 V CB 1.370 33.082 31.823 -0.185 0.000 0.982 421 V HN 0.593 nan 8.190 nan 0.000 0.443 422 L N 5.824 126.864 121.223 -0.305 0.000 2.313 422 L HA 0.600 4.940 4.340 0.000 0.000 0.283 422 L C -0.729 175.826 176.870 -0.525 0.000 1.013 422 L CA -0.068 54.592 54.840 -0.300 0.000 0.816 422 L CB 1.293 43.204 42.059 -0.247 0.000 1.236 422 L HN 0.437 nan 8.230 nan 0.000 0.419 423 F N 4.561 124.353 119.950 -0.263 0.000 2.449 423 F HA 0.538 5.065 4.527 0.000 0.000 0.342 423 F C 0.151 175.795 175.800 -0.260 0.000 1.127 423 F CA -0.414 57.447 58.000 -0.232 0.000 0.975 423 F CB 1.310 40.251 39.000 -0.099 0.000 1.146 423 F HN 0.203 nan 8.300 nan 0.000 0.444 424 I N 5.176 125.678 120.570 -0.113 0.000 2.412 424 I HA 0.521 4.691 4.170 0.000 0.000 0.296 424 I C -0.567 175.547 176.117 -0.005 0.000 0.987 424 I CA -0.549 60.677 61.300 -0.124 0.000 1.180 424 I CB 1.709 39.598 38.000 -0.185 0.000 1.340 424 I HN 0.678 nan 8.210 nan 0.000 0.455 425 K N 4.161 124.567 120.400 0.010 0.000 2.756 425 K HA 0.477 4.797 4.320 0.000 0.000 0.286 425 K C -0.258 176.433 176.600 0.151 0.000 1.029 425 K CA -1.011 55.325 56.287 0.081 0.000 0.791 425 K CB 1.157 33.722 32.500 0.109 0.000 1.481 425 K HN 0.207 nan 8.250 nan 0.000 0.360 426 R N 0.405 121.001 120.500 0.159 0.000 2.057 426 R HA 0.111 4.451 4.340 0.000 0.000 0.224 426 R C 0.789 177.256 176.300 0.279 0.000 1.136 426 R CA 1.598 57.798 56.100 0.167 0.000 0.968 426 R CB 0.028 30.374 30.300 0.077 0.000 0.863 426 R HN 0.721 nan 8.270 nan 0.000 0.433 427 S N -1.392 114.451 115.700 0.238 0.000 2.851 427 S HA 0.315 4.785 4.470 0.000 0.000 0.313 427 S C 0.418 175.138 174.600 0.200 0.000 1.163 427 S CA -0.883 57.372 58.200 0.091 0.000 0.850 427 S CB 1.160 64.330 63.200 -0.051 0.000 1.245 427 S HN -0.130 nan 8.310 nan 0.000 0.558 428 M N 1.053 120.655 119.600 0.002 0.000 2.495 428 M HA 0.328 4.808 4.480 0.000 0.000 0.237 428 M C 1.010 177.172 176.300 -0.229 0.000 1.131 428 M CA 0.003 55.206 55.300 -0.162 0.000 1.032 428 M CB -1.400 31.114 32.600 -0.143 0.000 1.513 428 M HN 0.849 nan 8.290 nan 0.000 0.488 429 A N 1.261 124.007 122.820 -0.123 0.000 2.613 429 A HA 0.139 4.459 4.320 0.000 0.000 0.230 429 A C 0.749 178.269 177.584 -0.106 0.000 1.051 429 A CA 0.382 52.366 52.037 -0.088 0.000 0.754 429 A CB 0.071 19.052 19.000 -0.032 0.000 0.979 429 A HN 0.400 nan 8.150 nan 0.000 0.510 430 S N 0.763 116.425 115.700 -0.063 0.000 2.608 430 S HA 0.457 4.927 4.470 0.000 0.000 0.261 430 S C 1.543 176.162 174.600 0.031 0.000 1.314 430 S CA -0.166 58.017 58.200 -0.029 0.000 0.992 430 S CB 1.078 64.268 63.200 -0.017 0.000 0.935 430 S HN 1.116 nan 8.310 nan 0.000 0.564 431 G N -0.089 108.754 108.800 0.071 0.000 2.781 431 G HA2 -0.017 3.943 3.960 0.000 0.000 0.157 431 G HA3 -0.017 3.943 3.960 0.000 0.000 0.157 431 G C 0.555 175.554 174.900 0.165 0.000 1.823 431 G CA 0.720 45.895 45.100 0.125 0.000 0.932 431 G HN 0.694 nan 8.290 nan 0.000 0.398 432 Y N 0.256 120.566 120.300 0.016 0.000 2.594 432 Y HA 0.496 5.046 4.550 0.000 0.000 0.283 432 Y C 2.528 178.427 175.900 -0.002 0.000 1.140 432 Y CA 0.696 58.795 58.100 -0.002 0.000 1.261 432 Y CB -0.170 38.276 38.460 -0.022 0.000 1.358 432 Y HN 0.305 nan 8.280 nan 0.000 0.513 433 A N 0.282 123.145 122.820 0.072 0.000 2.247 433 A HA 0.260 4.580 4.320 0.000 0.000 0.205 433 A C 2.067 179.626 177.584 -0.042 0.000 1.261 433 A CA 1.110 53.133 52.037 -0.022 0.000 0.853 433 A CB -1.936 17.096 19.000 0.054 0.000 0.793 433 A HN 0.988 nan 8.150 nan 0.000 0.487 434 G N -1.131 107.643 108.800 -0.044 0.000 2.366 434 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 434 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 434 G C 0.832 175.725 174.900 -0.011 0.000 0.986 434 G CA 0.859 45.938 45.100 -0.036 0.000 0.632 434 G HN 1.406 nan 8.290 nan 0.000 0.555 435 V N 2.020 121.937 119.914 0.005 0.000 3.367 435 V HA 0.403 4.523 4.120 0.000 0.000 0.304 435 V C 1.016 177.125 176.094 0.025 0.000 1.131 435 V CA 0.706 63.015 62.300 0.015 0.000 1.233 435 V CB 1.049 32.891 31.823 0.033 0.000 1.021 435 V HN 0.706 nan 8.190 nan 0.000 0.497 436 E N 4.183 124.396 120.200 0.022 0.000 2.250 436 E HA 0.275 4.625 4.350 0.000 0.000 0.269 436 E C -0.717 175.942 176.600 0.099 0.000 1.018 436 E CA -0.901 55.519 56.400 0.034 0.000 0.873 436 E CB 1.021 30.720 29.700 -0.002 0.000 1.134 436 E HN 0.627 nan 8.360 nan 0.000 0.403 437 N N 1.582 120.412 118.700 0.218 0.000 2.469 437 N HA 0.012 4.752 4.740 0.000 0.000 0.253 437 N C -0.237 175.422 175.510 0.247 0.000 0.970 437 N CA -0.266 52.937 53.050 0.255 0.000 0.940 437 N CB 1.176 39.899 38.487 0.395 0.000 1.128 437 N HN 0.423 nan 8.380 nan 0.000 0.503 438 E N 3.139 123.405 120.200 0.110 0.000 2.482 438 E HA -0.057 4.293 4.350 0.000 0.000 0.200 438 E C 1.027 177.689 176.600 0.102 0.000 1.147 438 E CA 0.136 56.590 56.400 0.089 0.000 0.912 438 E CB 0.182 29.901 29.700 0.032 0.000 0.938 438 E HN 0.645 nan 8.360 nan 0.000 0.519 439 L N -1.242 119.994 121.223 0.023 0.000 2.316 439 L HA 0.070 4.410 4.340 0.000 0.000 0.207 439 L C 1.236 178.042 176.870 -0.106 0.000 1.070 439 L CA 0.118 54.903 54.840 -0.092 0.000 0.820 439 L CB 0.049 41.969 42.059 -0.230 0.000 0.992 439 L HN 0.046 nan 8.230 nan 0.000 0.466 440 F N -0.982 118.939 119.950 -0.050 0.000 2.667 440 F HA -0.160 4.367 4.527 0.000 0.000 0.295 440 F C 1.135 176.896 175.800 -0.065 0.000 1.185 440 F CA 0.893 58.826 58.000 -0.112 0.000 1.479 440 F CB -0.327 38.578 39.000 -0.159 0.000 1.116 440 F HN 0.052 nan 8.300 nan 0.000 0.606 441 F N -1.111 118.908 119.950 0.113 0.000 2.798 441 F HA 0.255 4.782 4.527 0.000 0.000 0.328 441 F C 1.183 177.029 175.800 0.078 0.000 1.098 441 F CA -0.639 57.432 58.000 0.118 0.000 1.172 441 F CB 0.091 39.158 39.000 0.112 0.000 1.072 441 F HN -0.379 nan 8.300 nan 0.000 0.555 442 R N 0.451 121.060 120.500 0.181 0.000 2.582 442 R HA 0.131 4.471 4.340 0.000 0.000 0.271 442 R C 0.173 176.519 176.300 0.078 0.000 1.078 442 R CA -0.282 55.886 56.100 0.115 0.000 1.127 442 R CB 0.261 30.607 30.300 0.077 0.000 1.038 442 R HN -0.103 nan 8.270 nan 0.000 0.500 443 N N 2.342 121.079 118.700 0.061 0.000 2.906 443 N HA -0.036 4.704 4.740 0.000 0.000 0.282 443 N C -0.340 175.189 175.510 0.031 0.000 1.293 443 N CA 0.219 53.294 53.050 0.042 0.000 1.059 443 N CB -0.146 38.362 38.487 0.036 0.000 1.388 443 N HN 0.528 nan 8.380 nan 0.000 0.533 444 N N -2.904 115.815 118.700 0.031 0.000 2.002 444 N HA -0.033 4.707 4.740 0.000 0.000 0.222 444 N C -0.898 174.624 175.510 0.020 0.000 1.396 444 N CA -0.209 52.853 53.050 0.021 0.000 0.725 444 N CB -0.009 38.487 38.487 0.015 0.000 1.183 444 N HN -0.206 nan 8.380 nan 0.000 0.540 445 T N 1.821 116.396 114.554 0.036 0.000 2.859 445 T HA 0.595 4.945 4.350 0.000 0.000 0.281 445 T C -0.329 174.399 174.700 0.047 0.000 1.005 445 T CA -0.437 61.697 62.100 0.058 0.000 1.025 445 T CB 2.112 71.038 68.868 0.097 0.000 0.977 445 T HN 0.253 nan 8.240 nan 0.000 0.458 446 M N 3.200 122.827 119.600 0.046 0.000 2.518 446 M HA 0.616 5.096 4.480 0.000 0.000 0.300 446 M C -1.828 174.467 176.300 -0.008 0.000 1.175 446 M CA -0.950 54.360 55.300 0.016 0.000 0.890 446 M CB 1.832 34.435 32.600 0.005 0.000 1.710 446 M HN 0.377 nan 8.290 nan 0.000 0.453 447 M N 5.066 124.615 119.600 -0.086 0.000 2.364 447 M HA 0.461 4.941 4.480 0.000 0.000 0.334 447 M C -1.385 174.713 176.300 -0.338 0.000 1.107 447 M CA -0.351 54.765 55.300 -0.307 0.000 0.988 447 M CB 1.262 33.513 32.600 -0.583 0.000 1.673 447 M HN 0.682 nan 8.290 nan 0.000 0.441 448 L N 3.845 124.839 121.223 -0.381 0.000 2.488 448 L HA 0.426 4.766 4.340 0.000 0.000 0.250 448 L C -0.864 175.896 176.870 -0.182 0.000 1.280 448 L CA -0.223 54.500 54.840 -0.195 0.000 0.929 448 L CB 0.107 42.101 42.059 -0.109 0.000 1.200 448 L HN 0.494 nan 8.230 nan 0.000 0.495 449 F N 1.365 121.326 119.950 0.018 0.000 2.578 449 F HA 0.471 4.998 4.527 0.000 0.000 0.381 449 F C 1.341 177.145 175.800 0.007 0.000 1.069 449 F CA 0.612 58.616 58.000 0.007 0.000 1.231 449 F CB 0.658 39.653 39.000 -0.008 0.000 1.086 449 F HN 0.445 nan 8.300 nan 0.000 0.564 450 G N 2.314 111.230 108.800 0.192 0.000 2.321 450 G HA2 0.082 4.042 3.960 0.000 0.000 0.298 450 G HA3 0.082 4.042 3.960 0.000 0.000 0.298 450 G C -2.193 172.753 174.900 0.077 0.000 1.385 450 G CA -1.132 44.035 45.100 0.111 0.000 0.856 450 G HN 0.558 nan 8.290 nan 0.000 0.584 451 D N 0.901 121.334 120.400 0.055 0.000 2.338 451 D HA 0.417 5.057 4.640 0.000 0.000 0.255 451 D C 1.703 178.025 176.300 0.037 0.000 1.237 451 D CA 0.586 54.609 54.000 0.038 0.000 0.883 451 D CB 1.294 42.111 40.800 0.028 0.000 1.087 451 D HN 0.804 nan 8.370 nan 0.000 0.485 452 A N 5.620 128.458 122.820 0.030 0.000 1.920 452 A HA -0.378 3.942 4.320 0.000 0.000 0.229 452 A C 2.023 179.638 177.584 0.051 0.000 1.516 452 A CA 2.740 54.799 52.037 0.036 0.000 0.714 452 A CB -0.709 18.302 19.000 0.018 0.000 0.845 452 A HN 0.676 nan 8.150 nan 0.000 0.493 453 K N 0.566 120.989 120.400 0.037 0.000 1.987 453 K HA -0.240 4.080 4.320 0.000 0.000 0.216 453 K C 2.103 178.732 176.600 0.048 0.000 1.051 453 K CA 2.714 59.028 56.287 0.044 0.000 0.942 453 K CB -0.436 32.084 32.500 0.033 0.000 0.722 453 K HN 0.714 nan 8.250 nan 0.000 0.444 454 K N -0.321 120.103 120.400 0.040 0.000 2.001 454 K HA -0.166 4.154 4.320 0.000 0.000 0.208 454 K C 2.228 178.855 176.600 0.045 0.000 1.048 454 K CA 1.643 57.953 56.287 0.038 0.000 0.932 454 K CB -0.543 31.976 32.500 0.032 0.000 0.715 454 K HN 0.137 nan 8.250 nan 0.000 0.437 455 M N 2.475 122.105 119.600 0.051 0.000 2.089 455 M HA -0.175 4.305 4.480 0.000 0.000 0.257 455 M C 1.782 178.125 176.300 0.072 0.000 1.071 455 M CA 2.233 57.566 55.300 0.056 0.000 1.096 455 M CB -1.004 31.629 32.600 0.054 0.000 1.330 455 M HN 0.301 nan 8.290 nan 0.000 0.403 456 T N 0.541 115.152 114.554 0.095 0.000 2.833 456 T HA -0.130 4.220 4.350 0.000 0.000 0.269 456 T C 1.582 176.321 174.700 0.064 0.000 1.054 456 T CA 1.715 63.886 62.100 0.119 0.000 1.135 456 T CB -0.359 68.593 68.868 0.140 0.000 0.869 456 T HN 0.585 nan 8.240 nan 0.000 0.466 457 E N 1.257 121.486 120.200 0.049 0.000 2.106 457 E HA -0.147 4.203 4.350 0.000 0.000 0.192 457 E C 2.426 179.035 176.600 0.016 0.000 0.984 457 E CA 0.895 57.313 56.400 0.030 0.000 0.806 457 E CB -0.160 29.557 29.700 0.029 0.000 0.750 457 E HN 0.617 nan 8.360 nan 0.000 0.458 458 Q N 0.510 120.321 119.800 0.019 0.000 2.119 458 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 458 Q C 2.315 178.309 176.000 -0.010 0.000 0.972 458 Q CA 0.849 56.655 55.803 0.005 0.000 0.847 458 Q CB -0.064 28.680 28.738 0.011 0.000 0.903 458 Q HN 0.326 nan 8.270 nan 0.000 0.433 459 I N 0.274 120.848 120.570 0.007 0.000 2.099 459 I HA -0.286 3.884 4.170 0.000 0.000 0.239 459 I C 2.204 178.299 176.117 -0.036 0.000 1.066 459 I CA 1.144 62.440 61.300 -0.006 0.000 1.324 459 I CB -0.388 37.642 38.000 0.050 0.000 1.037 459 I HN 0.057 nan 8.210 nan 0.000 0.401 460 V N 0.346 120.246 119.914 -0.023 0.000 2.407 460 V HA -0.308 3.812 4.120 0.000 0.000 0.248 460 V C 2.422 178.497 176.094 -0.032 0.000 1.055 460 V CA 1.838 64.118 62.300 -0.033 0.000 1.049 460 V CB -0.750 31.061 31.823 -0.019 0.000 0.662 460 V HN 0.511 nan 8.190 nan 0.000 0.455 461 Q N -0.355 119.430 119.800 -0.025 0.000 2.049 461 Q HA -0.164 4.176 4.340 0.000 0.000 0.198 461 Q C 2.359 178.334 176.000 -0.041 0.000 0.971 461 Q CA 1.672 57.460 55.803 -0.025 0.000 0.833 461 Q CB -0.226 28.502 28.738 -0.016 0.000 0.896 461 Q HN 0.623 nan 8.270 nan 0.000 0.434 462 A N 1.271 124.055 122.820 -0.061 0.000 1.849 462 A HA -0.270 4.050 4.320 0.000 0.000 0.217 462 A C 2.037 179.554 177.584 -0.112 0.000 1.202 462 A CA 1.804 53.778 52.037 -0.104 0.000 0.629 462 A CB -0.853 18.055 19.000 -0.154 0.000 0.834 462 A HN 0.465 nan 8.150 nan 0.000 0.447 463 M N -1.893 117.641 119.600 -0.111 0.000 5.471 463 M HA -0.262 4.218 4.480 0.000 0.000 0.333 463 M C 0.713 176.984 176.300 -0.049 0.000 0.993 463 M CA 2.194 57.442 55.300 -0.087 0.000 1.044 463 M CB -0.930 31.630 32.600 -0.068 0.000 1.122 463 M HN 0.665 nan 8.290 nan 0.000 0.848 464 N N 0.000 118.680 118.700 -0.033 0.000 1.763 464 N HA 0.000 4.740 4.740 0.000 0.000 0.220 464 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 464 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 464 N HN 0.000 nan 8.380 nan 0.000 0.667