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 1mfc_1_H DATA FIRST_RESID 251 DATA SEQUENCE EVQVQQSGTV LARPGASVKM ScKASGYTFT NYWMHWIKQR PGQGLEWIGA DATA SEQUENCE IYPGNSATFY NHKFRAKTKL TAVTSTITAY MELSSLTNED SAVYYcTRGG DATA SEQUENCE HGYYGDYWGQ GASLTVSSAK TTPPSVYPLA PGSXXXXXXM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.537 176.600 -0.105 0.000 1.382 251 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 251 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 252 V N 2.738 122.505 119.914 -0.245 0.000 2.614 252 V HA 0.270 4.379 4.120 -0.019 0.000 0.291 252 V C -0.259 175.680 176.094 -0.258 0.000 1.049 252 V CA 0.282 62.389 62.300 -0.323 0.000 1.038 252 V CB 1.149 32.434 31.823 -0.897 0.000 0.980 252 V HN 0.319 nan 8.190 nan 0.000 0.481 253 Q N 3.542 123.285 119.800 -0.095 0.000 2.345 253 Q HA 0.610 4.939 4.340 -0.019 0.000 0.275 253 Q C -1.444 174.572 176.000 0.027 0.000 1.063 253 Q CA -0.658 55.123 55.803 -0.037 0.000 0.819 253 Q CB 2.589 31.310 28.738 -0.029 0.000 1.356 253 Q HN 0.442 nan 8.270 nan 0.000 0.418 254 V N 2.261 122.206 119.914 0.051 0.000 2.419 254 V HA 0.290 4.399 4.120 -0.019 0.000 0.287 254 V C -0.847 175.270 176.094 0.039 0.000 1.017 254 V CA -0.776 61.562 62.300 0.064 0.000 0.844 254 V CB 1.528 33.407 31.823 0.092 0.000 1.011 254 V HN 0.630 nan 8.190 nan 0.000 0.429 255 Q N 3.327 123.130 119.800 0.005 0.000 2.256 255 Q HA 0.640 4.969 4.340 -0.019 0.000 0.257 255 Q C -0.500 175.498 176.000 -0.002 0.000 0.936 255 Q CA -0.192 55.614 55.803 0.004 0.000 0.903 255 Q CB 1.953 30.681 28.738 -0.016 0.000 1.263 255 Q HN 0.684 nan 8.270 nan 0.000 0.440 256 Q N 0.356 120.167 119.800 0.019 0.000 2.359 256 Q HA 0.605 4.934 4.340 -0.019 0.000 0.275 256 Q C -0.516 175.509 176.000 0.042 0.000 1.082 256 Q CA -0.876 54.945 55.803 0.030 0.000 0.849 256 Q CB 2.028 30.795 28.738 0.047 0.000 1.377 256 Q HN 0.807 nan 8.270 nan 0.000 0.452 257 S N -0.485 115.253 115.700 0.064 0.000 2.624 257 S HA 0.541 5.000 4.470 -0.019 0.000 0.263 257 S C 0.458 175.093 174.600 0.059 0.000 1.287 257 S CA -0.479 57.758 58.200 0.060 0.000 0.990 257 S CB 0.783 64.031 63.200 0.079 0.000 0.950 257 S HN 0.721 nan 8.310 nan 0.000 0.561 258 G N -0.179 108.650 108.800 0.048 0.000 2.509 258 G HA2 0.461 4.409 3.960 -0.019 0.000 0.269 258 G HA3 0.461 4.409 3.960 -0.019 0.000 0.269 258 G C -0.391 174.538 174.900 0.048 0.000 1.416 258 G CA -0.785 44.340 45.100 0.042 0.000 1.052 258 G HN 0.754 nan 8.290 nan 0.000 0.542 259 T N -0.054 114.523 114.554 0.039 0.000 2.928 259 T HA 0.360 4.698 4.350 -0.019 0.000 0.305 259 T C 0.030 174.757 174.700 0.045 0.000 1.035 259 T CA 0.108 62.233 62.100 0.042 0.000 1.145 259 T CB 0.959 69.842 68.868 0.025 0.000 0.963 259 T HN 0.279 nan 8.240 nan 0.000 0.545 260 V N 4.631 124.580 119.914 0.058 0.000 2.769 260 V HA 0.534 4.643 4.120 -0.019 0.000 0.312 260 V C -0.514 175.626 176.094 0.077 0.000 1.061 260 V CA -0.987 61.347 62.300 0.057 0.000 0.931 260 V CB 2.173 34.025 31.823 0.047 0.000 1.010 260 V HN 0.606 nan 8.190 nan 0.000 0.433 261 L N 3.676 124.947 121.223 0.080 0.000 2.376 261 L HA 0.915 5.243 4.340 -0.019 0.000 0.275 261 L C -0.299 176.638 176.870 0.112 0.000 0.987 261 L CA -0.091 54.820 54.840 0.118 0.000 0.828 261 L CB 1.216 43.340 42.059 0.108 0.000 1.249 261 L HN 0.896 nan 8.230 nan 0.000 0.409 262 A N 5.812 128.706 122.820 0.122 0.000 2.515 262 A HA 0.859 5.168 4.320 -0.019 0.000 0.296 262 A C -0.839 176.799 177.584 0.090 0.000 1.094 262 A CA -0.793 51.296 52.037 0.088 0.000 0.718 262 A CB 1.962 20.999 19.000 0.061 0.000 1.307 262 A HN 0.656 nan 8.150 nan 0.000 0.408 263 R N 0.371 120.908 120.500 0.061 0.000 2.536 263 R HA 0.471 4.800 4.340 -0.019 0.000 0.279 263 R C -2.741 173.577 176.300 0.030 0.000 1.001 263 R CA -2.066 54.059 56.100 0.041 0.000 1.027 263 R CB 0.384 30.701 30.300 0.029 0.000 1.096 263 R HN 0.421 nan 8.270 nan 0.000 0.502 264 P HA 0.006 nan 4.420 nan 0.000 0.262 264 P C 0.658 177.964 177.300 0.010 0.000 1.182 264 P CA 1.026 64.135 63.100 0.014 0.000 0.761 264 P CB 0.465 32.166 31.700 0.003 0.000 0.795 265 G N 1.550 110.356 108.800 0.011 0.000 2.258 265 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.233 265 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.233 265 G C 0.617 175.520 174.900 0.005 0.000 1.006 265 G CA 0.100 45.203 45.100 0.005 0.000 0.620 265 G HN 0.826 nan 8.290 nan 0.000 0.511 266 A N -0.229 122.596 122.820 0.008 0.000 2.261 266 A HA 0.781 5.090 4.320 -0.019 0.000 0.275 266 A C 0.833 178.416 177.584 -0.001 0.000 1.246 266 A CA 1.349 53.389 52.037 0.005 0.000 0.810 266 A CB 0.493 19.500 19.000 0.013 0.000 1.168 266 A HN 1.809 nan 8.150 nan 0.000 0.506 267 S N -2.311 113.385 115.700 -0.008 0.000 2.546 267 S HA 0.627 5.086 4.470 -0.019 0.000 0.274 267 S C -0.957 173.628 174.600 -0.026 0.000 1.121 267 S CA 0.051 58.238 58.200 -0.022 0.000 0.887 267 S CB 1.228 64.413 63.200 -0.025 0.000 1.094 267 S HN 1.895 nan 8.310 nan 0.000 0.474 268 V N 1.273 121.159 119.914 -0.047 0.000 3.078 268 V HA 0.841 4.949 4.120 -0.019 0.000 0.311 268 V C -1.053 174.999 176.094 -0.069 0.000 1.138 268 V CA -1.048 61.224 62.300 -0.048 0.000 1.007 268 V CB 1.733 33.523 31.823 -0.055 0.000 1.045 268 V HN 0.913 nan 8.190 nan 0.000 0.432 269 K N 2.321 122.698 120.400 -0.038 0.000 2.426 269 K HA 0.802 5.110 4.320 -0.019 0.000 0.254 269 K C -1.043 175.576 176.600 0.032 0.000 0.936 269 K CA -0.524 55.754 56.287 -0.015 0.000 0.801 269 K CB 1.945 34.452 32.500 0.010 0.000 1.139 269 K HN 0.915 nan 8.250 nan 0.000 0.424 270 M N 1.992 121.598 119.600 0.010 0.000 2.664 270 M HA 0.475 4.944 4.480 -0.019 0.000 0.314 270 M C -0.824 175.601 176.300 0.209 0.000 1.200 270 M CA -0.858 54.493 55.300 0.084 0.000 0.916 270 M CB 2.341 34.960 32.600 0.031 0.000 1.717 270 M HN 0.813 nan 8.290 nan 0.000 0.470 271 S N 0.182 116.025 115.700 0.238 0.000 2.564 271 S HA 0.790 5.248 4.470 -0.019 0.000 0.274 271 S C -1.390 173.260 174.600 0.083 0.000 1.124 271 S CA -0.837 57.407 58.200 0.073 0.000 0.869 271 S CB 1.846 64.941 63.200 -0.175 0.000 1.105 271 S HN 0.813 nan 8.310 nan 0.000 0.472 272 c N 1.945 120.527 118.600 -0.029 0.000 2.535 272 c HA 0.703 5.261 4.570 -0.019 0.000 0.319 272 c C -0.490 173.542 174.090 -0.097 0.000 1.171 272 c CA -0.784 55.501 56.329 -0.074 0.000 1.394 272 c CB 1.617 44.016 42.510 -0.185 0.000 1.990 272 c HN 0.843 nan 8.230 nan 0.000 0.466 273 K N 1.810 122.149 120.400 -0.102 0.000 2.159 273 K HA 0.750 5.058 4.320 -0.019 0.000 0.266 273 K C -0.099 176.423 176.600 -0.130 0.000 0.975 273 K CA 0.014 56.202 56.287 -0.164 0.000 0.865 273 K CB 2.047 34.458 32.500 -0.149 0.000 1.087 273 K HN 0.869 nan 8.250 nan 0.000 0.446 274 A N 1.740 124.419 122.820 -0.236 0.000 2.293 274 A HA 0.643 4.951 4.320 -0.019 0.000 0.302 274 A C -0.549 176.856 177.584 -0.298 0.000 1.119 274 A CA -0.282 51.621 52.037 -0.224 0.000 0.823 274 A CB 0.678 19.431 19.000 -0.412 0.000 1.097 274 A HN 0.601 nan 8.150 nan 0.000 0.491 275 S N -0.969 114.596 115.700 -0.226 0.000 2.541 275 S HA 0.651 5.110 4.470 -0.019 0.000 0.271 275 S C 0.510 175.046 174.600 -0.107 0.000 1.133 275 S CA 0.174 58.265 58.200 -0.181 0.000 0.876 275 S CB 1.742 64.881 63.200 -0.101 0.000 1.105 275 S HN 2.381 nan 8.310 nan 0.000 0.470 276 G N 0.922 109.669 108.800 -0.088 0.000 2.159 276 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.256 276 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.256 276 G C -0.324 174.653 174.900 0.127 0.000 0.977 276 G CA 1.046 46.151 45.100 0.008 0.000 0.652 276 G HN 1.450 nan 8.290 nan 0.000 0.531 277 Y N -3.062 117.233 120.300 -0.008 0.000 2.725 277 Y HA 0.692 5.231 4.550 -0.019 0.000 0.333 277 Y C -0.125 175.862 175.900 0.144 0.000 1.242 277 Y CA -0.906 57.237 58.100 0.071 0.000 1.059 277 Y CB 0.300 38.765 38.460 0.008 0.000 1.306 277 Y HN 0.112 nan 8.280 nan 0.000 0.454 278 T N 3.545 118.342 114.554 0.406 0.000 2.863 278 T HA 0.094 4.433 4.350 -0.019 0.000 0.299 278 T C 0.584 175.535 174.700 0.418 0.000 0.973 278 T CA -0.112 62.157 62.100 0.280 0.000 0.994 278 T CB -0.484 68.515 68.868 0.218 0.000 0.961 278 T HN 0.620 nan 8.240 nan 0.000 0.552 279 F N 3.749 123.690 119.950 -0.015 0.000 2.106 279 F HA -0.282 4.234 4.527 -0.019 0.000 0.299 279 F C 2.575 178.382 175.800 0.011 0.000 1.082 279 F CA 2.416 60.407 58.000 -0.015 0.000 1.244 279 F CB -0.693 38.208 39.000 -0.164 0.000 0.997 279 F HN 0.596 nan 8.300 nan 0.000 0.486 280 T N -3.165 111.374 114.554 -0.024 0.000 2.995 280 T HA -0.135 4.204 4.350 -0.019 0.000 0.269 280 T C 1.570 175.982 174.700 -0.480 0.000 1.091 280 T CA 1.508 63.431 62.100 -0.295 0.000 1.128 280 T CB -0.837 67.947 68.868 -0.140 0.000 0.891 280 T HN 0.452 nan 8.240 nan 0.000 0.492 281 N N -0.335 118.234 118.700 -0.218 0.000 2.467 281 N HA 0.151 4.880 4.740 -0.019 0.000 0.184 281 N C -0.687 174.632 175.510 -0.320 0.000 1.106 281 N CA 0.175 53.067 53.050 -0.262 0.000 0.892 281 N CB 0.145 38.465 38.487 -0.279 0.000 0.969 281 N HN 0.411 nan 8.380 nan 0.000 0.454 282 Y N -1.170 119.055 120.300 -0.126 0.000 2.562 282 Y HA 0.375 4.914 4.550 -0.018 0.000 0.343 282 Y C -0.628 175.210 175.900 -0.102 0.000 1.025 282 Y CA -1.255 56.862 58.100 0.028 0.000 1.082 282 Y CB 0.757 39.262 38.460 0.076 0.000 1.264 282 Y HN -0.093 nan 8.280 nan 0.000 0.478 283 W N 2.035 123.503 121.300 0.281 0.000 2.375 283 W HA 0.584 5.232 4.660 -0.019 0.000 0.336 283 W C -0.413 176.154 176.519 0.081 0.000 1.160 283 W CA -0.578 56.862 57.345 0.157 0.000 1.266 283 W CB 0.910 30.444 29.460 0.123 0.000 1.195 283 W HN 0.197 nan 8.180 nan 0.000 0.599 284 M N 3.543 123.274 119.600 0.219 0.000 2.125 284 M HA 0.328 4.797 4.480 -0.019 0.000 0.321 284 M C -1.052 175.298 176.300 0.082 0.000 0.983 284 M CA -0.216 55.143 55.300 0.098 0.000 0.934 284 M CB 0.554 33.157 32.600 0.006 0.000 1.542 284 M HN 0.386 nan 8.290 nan 0.000 0.424 285 H N 2.603 121.681 119.070 0.013 0.000 2.573 285 H HA 0.431 4.976 4.556 -0.019 0.000 0.351 285 H C -1.525 173.703 175.328 -0.166 0.000 1.163 285 H CA -0.340 55.752 56.048 0.072 0.000 1.205 285 H CB 1.362 31.260 29.762 0.227 0.000 1.605 285 H HN 0.698 nan 8.280 nan 0.000 0.525 286 W N 1.980 123.283 121.300 0.004 0.000 2.656 286 W HA 0.388 5.036 4.660 -0.020 0.000 0.327 286 W C -0.719 175.756 176.519 -0.073 0.000 1.041 286 W CA -0.427 56.901 57.345 -0.029 0.000 1.229 286 W CB 1.211 30.622 29.460 -0.082 0.000 1.397 286 W HN 0.238 nan 8.180 nan 0.000 0.479 287 I N 3.095 123.805 120.570 0.234 0.000 2.474 287 I HA 0.350 4.508 4.170 -0.019 0.000 0.294 287 I C -0.237 176.002 176.117 0.203 0.000 1.005 287 I CA -1.628 59.778 61.300 0.177 0.000 1.113 287 I CB 1.681 39.786 38.000 0.176 0.000 1.289 287 I HN 0.377 nan 8.210 nan 0.000 0.436 288 K N 5.300 125.724 120.400 0.040 0.000 2.206 288 K HA 0.407 4.715 4.320 -0.019 0.000 0.264 288 K C -0.818 175.774 176.600 -0.014 0.000 0.967 288 K CA -0.496 55.670 56.287 -0.202 0.000 0.844 288 K CB 1.669 34.044 32.500 -0.208 0.000 1.099 288 K HN 0.685 nan 8.250 nan 0.000 0.441 289 Q N 4.853 124.640 119.800 -0.022 0.000 2.339 289 Q HA 0.233 4.562 4.340 -0.019 0.000 0.268 289 Q C -1.016 175.005 176.000 0.035 0.000 1.027 289 Q CA -0.798 55.070 55.803 0.109 0.000 0.759 289 Q CB 1.160 30.080 28.738 0.302 0.000 1.244 289 Q HN 0.512 nan 8.270 nan 0.000 0.464 290 R N 4.080 124.612 120.500 0.053 0.000 2.390 290 R HA 0.175 4.503 4.340 -0.019 0.000 0.291 290 R C -1.757 174.586 176.300 0.072 0.000 1.070 290 R CA -1.511 54.623 56.100 0.057 0.000 1.014 290 R CB 0.743 31.085 30.300 0.070 0.000 1.007 290 R HN 0.587 nan 8.270 nan 0.000 0.466 291 P HA -0.260 nan 4.420 nan 0.000 0.226 291 P C 0.200 177.544 177.300 0.072 0.000 0.981 291 P CA 1.847 64.995 63.100 0.080 0.000 1.055 291 P CB 0.104 31.854 31.700 0.083 0.000 0.721 292 G N -4.023 104.816 108.800 0.064 0.000 2.770 292 G HA2 0.512 4.461 3.960 -0.019 0.000 0.298 292 G HA3 0.512 4.461 3.960 -0.019 0.000 0.298 292 G C -0.324 174.609 174.900 0.055 0.000 1.534 292 G CA 0.433 45.568 45.100 0.057 0.000 1.046 292 G HN 0.335 nan 8.290 nan 0.000 0.548 293 Q N 0.149 119.986 119.800 0.061 0.000 1.936 293 Q HA 0.626 4.955 4.340 -0.019 0.000 0.196 293 Q C 1.239 177.282 176.000 0.071 0.000 0.792 293 Q CA 0.951 56.792 55.803 0.064 0.000 0.972 293 Q CB -0.055 nan 28.738 nan 0.000 1.235 293 Q HN 2.591 nan 8.270 nan 0.000 0.419 294 G N 0.241 109.082 108.800 0.068 0.000 2.552 294 G HA2 -0.136 3.813 3.960 -0.019 0.000 0.265 294 G HA3 -0.136 3.813 3.960 -0.019 0.000 0.265 294 G C -0.069 174.887 174.900 0.093 0.000 1.234 294 G CA -0.029 45.114 45.100 0.072 0.000 0.944 294 G HN 1.028 nan 8.290 nan 0.000 0.568 295 L N 0.378 121.660 121.223 0.099 0.000 2.346 295 L HA 0.736 5.064 4.340 -0.019 0.000 0.274 295 L C 0.075 177.021 176.870 0.128 0.000 1.007 295 L CA -0.653 54.262 54.840 0.124 0.000 0.818 295 L CB 2.049 44.190 42.059 0.136 0.000 1.284 295 L HN 0.678 nan 8.230 nan 0.000 0.424 296 E N 1.170 121.456 120.200 0.145 0.000 2.272 296 E HA 0.168 4.507 4.350 -0.019 0.000 0.269 296 E C -1.811 174.884 176.600 0.160 0.000 0.877 296 E CA -0.721 55.794 56.400 0.193 0.000 0.755 296 E CB 2.729 32.611 29.700 0.305 0.000 1.192 296 E HN 0.443 nan 8.360 nan 0.000 0.422 297 W N 5.087 126.365 121.300 -0.037 0.000 2.311 297 W HA 0.286 4.934 4.660 -0.019 0.000 0.310 297 W C -0.155 176.305 176.519 -0.098 0.000 1.274 297 W CA -0.089 57.198 57.345 -0.096 0.000 1.215 297 W CB 0.413 29.783 29.460 -0.150 0.000 1.227 297 W HN 0.643 nan 8.180 nan 0.000 0.523 298 I N 4.643 124.799 120.570 -0.690 0.000 2.429 298 I HA 0.306 4.465 4.170 -0.019 0.000 0.247 298 I C 1.457 176.970 176.117 -1.007 0.000 1.099 298 I CA 1.122 61.896 61.300 -0.877 0.000 1.422 298 I CB -0.351 37.254 38.000 -0.658 0.000 1.112 298 I HN 0.622 nan 8.210 nan 0.000 0.430 299 G N -0.187 107.811 108.800 -1.337 0.000 2.317 299 G HA2 0.632 4.581 3.960 -0.019 0.000 0.293 299 G HA3 0.632 4.581 3.960 -0.019 0.000 0.293 299 G C -2.113 172.472 174.900 -0.525 0.000 1.287 299 G CA 0.066 44.434 45.100 -1.219 0.000 0.850 299 G HN 0.308 nan 8.290 nan 0.000 0.515 300 A N -0.903 121.796 122.820 -0.202 0.000 2.594 300 A HA 0.851 5.159 4.320 -0.019 0.000 0.295 300 A C -1.522 176.189 177.584 0.213 0.000 1.071 300 A CA -0.344 51.681 52.037 -0.021 0.000 0.685 300 A CB 1.684 20.528 19.000 -0.261 0.000 1.285 300 A HN 1.844 nan 8.150 nan 0.000 0.405 301 I N 0.330 121.071 120.570 0.285 0.000 2.647 301 I HA 0.578 4.737 4.170 -0.019 0.000 0.295 301 I C -1.896 174.242 176.117 0.035 0.000 1.078 301 I CA -0.802 60.617 61.300 0.198 0.000 1.048 301 I CB 1.931 39.983 38.000 0.087 0.000 1.239 301 I HN 0.730 nan 8.210 nan 0.000 0.421 302 Y N 9.326 129.323 120.300 -0.505 0.000 2.504 302 Y HA 0.492 5.031 4.550 -0.019 0.000 0.339 302 Y C -2.204 173.402 175.900 -0.489 0.000 0.974 302 Y CA -2.374 55.176 58.100 -0.916 0.000 1.232 302 Y CB 1.048 38.654 38.460 -1.422 0.000 1.108 302 Y HN 0.431 nan 8.280 nan 0.000 0.509 303 P HA -0.138 nan 4.420 nan 0.000 0.215 303 P C 1.641 178.698 177.300 -0.405 0.000 1.153 303 P CA 2.219 65.032 63.100 -0.477 0.000 0.853 303 P CB 0.241 31.488 31.700 -0.755 0.000 0.788 304 G N 0.259 108.654 108.800 -0.676 0.000 2.507 304 G HA2 -0.273 3.676 3.960 -0.019 0.000 0.221 304 G HA3 -0.273 3.676 3.960 -0.019 0.000 0.221 304 G C 0.983 175.815 174.900 -0.113 0.000 1.119 304 G CA 1.548 46.403 45.100 -0.409 0.000 0.751 304 G HN 0.440 nan 8.290 nan 0.000 0.574 305 N N -3.135 115.561 118.700 -0.006 0.000 2.142 305 N HA 0.105 4.833 4.740 -0.019 0.000 0.233 305 N C 0.514 176.040 175.510 0.027 0.000 1.335 305 N CA 0.454 53.533 53.050 0.049 0.000 0.837 305 N CB 0.091 38.641 38.487 0.104 0.000 1.238 305 N HN -0.052 nan 8.380 nan 0.000 0.501 306 S N -0.702 114.991 115.700 -0.013 0.000 3.521 306 S HA -0.191 4.268 4.470 -0.019 0.000 0.362 306 S C 0.425 175.041 174.600 0.026 0.000 1.044 306 S CA 0.576 58.774 58.200 -0.003 0.000 1.091 306 S CB -1.927 61.283 63.200 0.016 0.000 0.908 306 S HN 0.927 nan 8.310 nan 0.000 0.473 307 A N 1.518 124.355 122.820 0.028 0.000 2.440 307 A HA 0.559 4.868 4.320 -0.019 0.000 0.251 307 A C 0.777 178.451 177.584 0.149 0.000 1.089 307 A CA 0.564 52.640 52.037 0.065 0.000 0.779 307 A CB 0.324 19.388 19.000 0.106 0.000 1.022 307 A HN 0.793 nan 8.150 nan 0.000 0.492 308 T N -0.731 113.888 114.554 0.109 0.000 2.907 308 T HA 0.770 5.109 4.350 -0.019 0.000 0.292 308 T C -0.729 173.984 174.700 0.022 0.000 1.043 308 T CA -0.493 61.672 62.100 0.108 0.000 1.003 308 T CB 1.099 69.966 68.868 -0.001 0.000 1.084 308 T HN 0.323 nan 8.240 nan 0.000 0.483 309 F N 0.581 120.564 119.950 0.056 0.000 2.563 309 F HA 0.713 5.228 4.527 -0.019 0.000 0.316 309 F C -1.063 174.705 175.800 -0.054 0.000 1.076 309 F CA -0.839 57.254 58.000 0.155 0.000 0.921 309 F CB 2.214 41.369 39.000 0.258 0.000 1.209 309 F HN 0.609 nan 8.300 nan 0.000 0.462 310 Y N 0.799 121.252 120.300 0.255 0.000 2.524 310 Y HA 0.284 4.823 4.550 -0.019 0.000 0.347 310 Y C -0.237 175.727 175.900 0.106 0.000 1.005 310 Y CA -1.298 56.818 58.100 0.027 0.000 1.025 310 Y CB 1.538 40.032 38.460 0.057 0.000 1.275 310 Y HN 0.438 nan 8.280 nan 0.000 0.460 311 N N 1.221 120.029 118.700 0.181 0.000 2.520 311 N HA 0.028 4.756 4.740 -0.019 0.000 0.273 311 N C 0.708 176.424 175.510 0.343 0.000 1.155 311 N CA 0.508 53.769 53.050 0.351 0.000 0.967 311 N CB 0.469 39.242 38.487 0.478 0.000 1.092 311 N HN 0.848 nan 8.380 nan 0.000 0.457 312 H N 2.049 121.287 119.070 0.281 0.000 2.352 312 H HA -0.131 4.414 4.556 -0.019 0.000 0.299 312 H C 1.581 176.961 175.328 0.086 0.000 1.097 312 H CA 1.492 57.636 56.048 0.159 0.000 1.311 312 H CB 0.449 30.283 29.762 0.120 0.000 1.377 312 H HN 0.583 nan 8.280 nan 0.000 0.504 313 K N 0.468 120.975 120.400 0.178 0.000 2.209 313 K HA -0.137 4.172 4.320 -0.019 0.000 0.204 313 K C 0.661 177.121 176.600 -0.234 0.000 1.048 313 K CA 1.331 57.566 56.287 -0.086 0.000 0.940 313 K CB 0.111 32.495 32.500 -0.193 0.000 0.729 313 K HN 0.226 nan 8.250 nan 0.000 0.451 314 F N -0.609 119.401 119.950 0.099 0.000 2.720 314 F HA 0.217 4.732 4.527 -0.019 0.000 0.301 314 F C 1.953 177.774 175.800 0.035 0.000 1.103 314 F CA -0.395 57.648 58.000 0.071 0.000 1.291 314 F CB 0.208 39.254 39.000 0.077 0.000 1.086 314 F HN -0.120 nan 8.300 nan 0.000 0.592 315 R N 1.837 122.432 120.500 0.158 0.000 2.117 315 R HA -0.158 4.171 4.340 -0.019 0.000 0.243 315 R C 2.067 178.299 176.300 -0.114 0.000 1.143 315 R CA 1.715 57.766 56.100 -0.081 0.000 0.968 315 R CB -0.887 29.366 30.300 -0.078 0.000 0.863 315 R HN 0.214 nan 8.270 nan 0.000 0.444 316 A N 0.560 123.357 122.820 -0.039 0.000 2.015 316 A HA -0.132 4.177 4.320 -0.019 0.000 0.219 316 A C 1.611 179.176 177.584 -0.032 0.000 1.163 316 A CA 1.707 53.716 52.037 -0.047 0.000 0.646 316 A CB -0.310 18.670 19.000 -0.033 0.000 0.806 316 A HN 0.554 nan 8.150 nan 0.000 0.448 317 K N -0.730 119.676 120.400 0.010 0.000 2.413 317 K HA 0.139 4.447 4.320 -0.019 0.000 0.204 317 K C -0.077 176.538 176.600 0.025 0.000 1.041 317 K CA 0.431 56.730 56.287 0.020 0.000 1.082 317 K CB 0.162 32.690 32.500 0.045 0.000 0.871 317 K HN 0.273 nan 8.250 nan 0.000 0.535 318 T N -0.810 113.765 114.554 0.035 0.000 2.856 318 T HA 0.512 4.850 4.350 -0.019 0.000 0.283 318 T C -0.998 173.746 174.700 0.073 0.000 1.008 318 T CA -0.831 61.299 62.100 0.050 0.000 0.997 318 T CB 2.052 70.999 68.868 0.132 0.000 0.992 318 T HN 0.052 nan 8.240 nan 0.000 0.454 319 K N 2.111 122.537 120.400 0.044 0.000 2.463 319 K HA 0.628 4.936 4.320 -0.019 0.000 0.255 319 K C -1.611 175.024 176.600 0.058 0.000 0.942 319 K CA -0.841 55.502 56.287 0.094 0.000 0.814 319 K CB 0.961 33.474 32.500 0.021 0.000 1.122 319 K HN 0.432 nan 8.250 nan 0.000 0.425 320 L N 3.380 124.679 121.223 0.127 0.000 2.309 320 L HA 0.616 4.945 4.340 -0.019 0.000 0.282 320 L C -0.093 176.831 176.870 0.089 0.000 1.036 320 L CA 0.051 54.891 54.840 -0.001 0.000 0.806 320 L CB 1.504 43.481 42.059 -0.136 0.000 1.220 320 L HN 0.941 nan 8.230 nan 0.000 0.429 321 T N 0.077 114.718 114.554 0.146 0.000 2.841 321 T HA 0.982 5.321 4.350 -0.019 0.000 0.296 321 T C -0.942 173.923 174.700 0.275 0.000 1.166 321 T CA -0.761 61.449 62.100 0.182 0.000 1.007 321 T CB 2.038 71.000 68.868 0.157 0.000 1.253 321 T HN 0.774 nan 8.240 nan 0.000 0.511 322 A N 0.518 123.493 122.820 0.259 0.000 2.520 322 A HA 0.714 5.023 4.320 -0.019 0.000 0.298 322 A C -1.308 176.461 177.584 0.308 0.000 1.051 322 A CA -0.797 51.432 52.037 0.320 0.000 0.690 322 A CB 1.816 20.942 19.000 0.210 0.000 1.281 322 A HN 0.979 nan 8.150 nan 0.000 0.402 323 V N 2.633 122.751 119.914 0.340 0.000 2.350 323 V HA 0.286 4.395 4.120 -0.019 0.000 0.285 323 V C 1.084 177.287 176.094 0.182 0.000 1.014 323 V CA 0.092 62.527 62.300 0.226 0.000 0.831 323 V CB 0.786 32.738 31.823 0.215 0.000 1.000 323 V HN 1.038 nan 8.190 nan 0.000 0.433 324 T N 2.137 116.803 114.554 0.187 0.000 2.746 324 T HA -0.161 4.178 4.350 -0.019 0.000 0.267 324 T C 2.028 176.733 174.700 0.010 0.000 1.039 324 T CA 2.012 64.214 62.100 0.170 0.000 1.142 324 T CB -0.004 68.948 68.868 0.142 0.000 0.866 324 T HN 0.655 nan 8.240 nan 0.000 0.444 325 S N 1.309 117.013 115.700 0.007 0.000 2.400 325 S HA -0.102 4.357 4.470 -0.019 0.000 0.232 325 S C 2.060 176.616 174.600 -0.073 0.000 1.025 325 S CA 1.375 59.560 58.200 -0.026 0.000 0.993 325 S CB -0.437 62.760 63.200 -0.005 0.000 0.808 325 S HN 0.564 nan 8.310 nan 0.000 0.478 326 T N 2.171 116.674 114.554 -0.086 0.000 3.069 326 T HA 0.298 4.637 4.350 -0.019 0.000 0.252 326 T C 0.857 175.382 174.700 -0.292 0.000 1.053 326 T CA 0.091 62.117 62.100 -0.123 0.000 0.964 326 T CB -0.606 68.250 68.868 -0.020 0.000 1.005 326 T HN 0.653 nan 8.240 nan 0.000 0.532 327 I N 0.967 121.232 120.570 -0.508 0.000 5.115 327 I HA -0.211 3.947 4.170 -0.019 0.000 0.126 327 I C -1.185 174.253 176.117 -1.130 0.000 1.316 327 I CA 0.177 60.721 61.300 -1.261 0.000 2.641 327 I CB -2.584 34.786 38.000 -1.050 0.000 2.272 327 I HN 0.008 nan 8.210 nan 0.000 0.321 328 T N 2.478 116.679 114.554 -0.588 0.000 2.848 328 T HA 0.833 5.172 4.350 -0.019 0.000 0.285 328 T C 0.111 174.793 174.700 -0.030 0.000 0.995 328 T CA 0.107 62.029 62.100 -0.298 0.000 0.970 328 T CB 1.829 70.517 68.868 -0.300 0.000 0.976 328 T HN 0.655 nan 8.240 nan 0.000 0.441 329 A N 2.789 125.627 122.820 0.030 0.000 2.325 329 A HA 0.857 5.166 4.320 -0.019 0.000 0.333 329 A C -1.556 176.024 177.584 -0.007 0.000 1.155 329 A CA -0.613 51.534 52.037 0.183 0.000 0.814 329 A CB 0.676 19.887 19.000 0.351 0.000 1.206 329 A HN 0.809 nan 8.150 nan 0.000 0.482 330 Y N 0.156 120.645 120.300 0.315 0.000 2.499 330 Y HA 0.649 5.187 4.550 -0.019 0.000 0.347 330 Y C 0.026 175.857 175.900 -0.114 0.000 0.987 330 Y CA -0.589 57.599 58.100 0.147 0.000 1.044 330 Y CB 2.378 40.870 38.460 0.053 0.000 1.245 330 Y HN 0.712 nan 8.280 nan 0.000 0.461 331 M N 3.068 122.481 119.600 -0.311 0.000 2.197 331 M HA 0.398 4.867 4.480 -0.019 0.000 0.301 331 M C -1.586 174.503 176.300 -0.351 0.000 0.987 331 M CA -0.404 54.506 55.300 -0.651 0.000 0.921 331 M CB 1.643 33.305 32.600 -1.564 0.000 1.569 331 M HN 0.823 nan 8.290 nan 0.000 0.431 332 E N 5.327 125.399 120.200 -0.213 0.000 2.151 332 E HA 0.512 4.851 4.350 -0.019 0.000 0.275 332 E C -1.867 174.644 176.600 -0.147 0.000 0.936 332 E CA -0.567 55.747 56.400 -0.144 0.000 0.777 332 E CB 1.445 31.094 29.700 -0.084 0.000 1.108 332 E HN 0.779 nan 8.360 nan 0.000 0.401 333 L N 3.407 124.544 121.223 -0.144 0.000 2.317 333 L HA 0.415 4.743 4.340 -0.019 0.000 0.281 333 L C -0.098 176.740 176.870 -0.054 0.000 1.024 333 L CA -0.575 54.204 54.840 -0.102 0.000 0.810 333 L CB 1.825 43.806 42.059 -0.131 0.000 1.240 333 L HN 0.600 nan 8.230 nan 0.000 0.427 334 S N -0.142 115.544 115.700 -0.024 0.000 2.689 334 S HA 0.490 4.949 4.470 -0.019 0.000 0.306 334 S C 0.080 174.680 174.600 -0.001 0.000 1.104 334 S CA -0.756 57.434 58.200 -0.016 0.000 0.973 334 S CB 1.701 64.889 63.200 -0.020 0.000 1.121 334 S HN 0.570 nan 8.310 nan 0.000 0.523 335 S N 0.190 115.889 115.700 -0.002 0.000 3.447 335 S HA -0.130 4.328 4.470 -0.019 0.000 0.371 335 S C 0.158 174.767 174.600 0.015 0.000 0.951 335 S CA 0.178 58.381 58.200 0.004 0.000 1.269 335 S CB -1.960 61.240 63.200 -0.000 0.000 0.919 335 S HN 0.609 nan 8.310 nan 0.000 0.516 336 L N 1.415 122.649 121.223 0.019 0.000 2.483 336 L HA 0.318 4.647 4.340 -0.019 0.000 0.276 336 L C 1.209 178.100 176.870 0.036 0.000 1.213 336 L CA 0.355 55.216 54.840 0.036 0.000 0.843 336 L CB 0.370 42.452 42.059 0.038 0.000 1.107 336 L HN 0.555 nan 8.230 nan 0.000 0.487 337 T N -2.005 112.579 114.554 0.049 0.000 2.887 337 T HA 0.292 4.631 4.350 -0.019 0.000 0.292 337 T C 0.523 175.257 174.700 0.058 0.000 1.087 337 T CA -0.907 61.217 62.100 0.040 0.000 1.009 337 T CB 1.204 70.091 68.868 0.031 0.000 1.203 337 T HN 0.434 nan 8.240 nan 0.000 0.518 338 N N 0.161 118.889 118.700 0.046 0.000 2.443 338 N HA -0.017 4.712 4.740 -0.019 0.000 0.184 338 N C 1.219 176.776 175.510 0.077 0.000 1.037 338 N CA 0.643 53.728 53.050 0.058 0.000 0.896 338 N CB -0.261 38.245 38.487 0.030 0.000 0.959 338 N HN 0.677 nan 8.380 nan 0.000 0.442 339 E N 0.229 120.473 120.200 0.073 0.000 2.418 339 E HA -0.064 4.274 4.350 -0.019 0.000 0.197 339 E C 0.455 177.138 176.600 0.137 0.000 1.026 339 E CA 0.627 57.080 56.400 0.087 0.000 0.862 339 E CB 0.064 29.802 29.700 0.063 0.000 0.799 339 E HN 0.380 nan 8.360 nan 0.000 0.518 340 D N -0.051 120.448 120.400 0.164 0.000 2.340 340 D HA 0.036 4.664 4.640 -0.019 0.000 0.220 340 D C -0.203 176.272 176.300 0.292 0.000 1.039 340 D CA 0.219 54.373 54.000 0.257 0.000 0.866 340 D CB 0.254 41.188 40.800 0.223 0.000 0.913 340 D HN -0.038 nan 8.370 nan 0.000 0.523 341 S N 0.888 116.712 115.700 0.206 0.000 2.498 341 S HA 0.466 4.925 4.470 -0.019 0.000 0.281 341 S C 0.305 175.002 174.600 0.163 0.000 1.265 341 S CA -0.359 57.962 58.200 0.202 0.000 1.071 341 S CB 1.199 64.496 63.200 0.163 0.000 0.894 341 S HN 0.344 nan 8.310 nan 0.000 0.491 342 A N 3.140 126.054 122.820 0.157 0.000 2.515 342 A HA 0.638 4.947 4.320 -0.019 0.000 0.292 342 A C -1.344 176.213 177.584 -0.044 0.000 1.065 342 A CA -0.741 51.278 52.037 -0.029 0.000 0.641 342 A CB 0.631 19.453 19.000 -0.296 0.000 1.306 342 A HN 0.517 nan 8.150 nan 0.000 0.441 343 V N 0.880 120.709 119.914 -0.141 0.000 2.427 343 V HA 0.501 4.609 4.120 -0.019 0.000 0.286 343 V C -1.100 174.769 176.094 -0.375 0.000 1.034 343 V CA -0.144 62.062 62.300 -0.156 0.000 0.893 343 V CB 0.798 32.522 31.823 -0.166 0.000 0.982 343 V HN 0.670 nan 8.190 nan 0.000 0.452 344 Y N 3.754 123.959 120.300 -0.159 0.000 2.387 344 Y HA 0.654 5.192 4.550 -0.020 0.000 0.336 344 Y C -0.439 175.342 175.900 -0.198 0.000 1.067 344 Y CA -0.567 57.516 58.100 -0.028 0.000 1.114 344 Y CB 1.577 40.122 38.460 0.142 0.000 1.208 344 Y HN 0.525 nan 8.280 nan 0.000 0.458 345 Y N 1.148 121.619 120.300 0.285 0.000 2.446 345 Y HA 0.561 5.100 4.550 -0.019 0.000 0.345 345 Y C -0.204 175.634 175.900 -0.103 0.000 0.984 345 Y CA -1.459 56.723 58.100 0.137 0.000 1.058 345 Y CB 1.458 40.029 38.460 0.186 0.000 1.220 345 Y HN 0.691 nan 8.280 nan 0.000 0.455 346 c N 0.264 118.739 118.600 -0.207 0.000 2.376 346 c HA 0.958 5.517 4.570 -0.019 0.000 0.335 346 c C 0.118 174.015 174.090 -0.323 0.000 1.229 346 c CA -0.695 55.273 56.329 -0.602 0.000 1.867 346 c CB 0.330 42.195 42.510 -1.075 0.000 2.319 346 c HN 0.940 nan 8.230 nan 0.000 0.515 347 T N -0.058 114.287 114.554 -0.348 0.000 2.907 347 T HA 0.565 4.904 4.350 -0.019 0.000 0.292 347 T C -0.717 173.901 174.700 -0.136 0.000 1.043 347 T CA -0.598 61.275 62.100 -0.378 0.000 1.003 347 T CB 1.491 69.876 68.868 -0.806 0.000 1.084 347 T HN 1.005 nan 8.240 nan 0.000 0.483 348 R N 0.999 121.448 120.500 -0.085 0.000 2.254 348 R HA 0.614 4.942 4.340 -0.019 0.000 0.318 348 R C 0.020 176.357 176.300 0.063 0.000 1.031 348 R CA -0.217 55.871 56.100 -0.021 0.000 0.905 348 R CB 0.725 30.904 30.300 -0.202 0.000 1.050 348 R HN 0.988 nan 8.270 nan 0.000 0.456 349 G N 1.014 109.911 108.800 0.162 0.000 2.685 349 G HA2 0.716 4.664 3.960 -0.019 0.000 0.298 349 G HA3 0.716 4.664 3.960 -0.019 0.000 0.298 349 G C -0.923 173.904 174.900 -0.122 0.000 1.277 349 G CA -0.314 44.736 45.100 -0.083 0.000 0.986 349 G HN 0.765 nan 8.290 nan 0.000 0.487 350 G N -1.773 106.537 108.800 -0.817 0.000 2.677 350 G HA2 0.421 4.369 3.960 -0.019 0.000 0.283 350 G HA3 0.421 4.369 3.960 -0.019 0.000 0.283 350 G C -1.395 173.300 174.900 -0.341 0.000 1.221 350 G CA -0.692 44.213 45.100 -0.324 0.000 0.851 350 G HN 0.861 nan 8.290 nan 0.000 0.504 351 H N -0.034 118.966 119.070 -0.118 0.000 2.899 351 H HA 0.436 4.981 4.556 -0.019 0.000 0.303 351 H C 1.340 176.667 175.328 -0.002 0.000 1.042 351 H CA 1.452 57.470 56.048 -0.050 0.000 1.479 351 H CB 0.451 30.232 29.762 0.032 0.000 1.493 351 H HN 1.630 nan 8.280 nan 0.000 0.534 352 G N 3.851 112.247 108.800 -0.673 0.000 2.155 352 G HA2 -0.275 3.673 3.960 -0.019 0.000 0.257 352 G HA3 -0.275 3.673 3.960 -0.019 0.000 0.257 352 G C -0.436 174.392 174.900 -0.119 0.000 0.983 352 G CA 0.769 45.613 45.100 -0.427 0.000 0.676 352 G HN 0.980 nan 8.290 nan 0.000 0.528 353 Y N -3.401 116.763 120.300 -0.226 0.000 2.581 353 Y HA 0.602 5.140 4.550 -0.019 0.000 0.337 353 Y C 0.500 176.242 175.900 -0.263 0.000 1.108 353 Y CA -1.452 56.509 58.100 -0.232 0.000 1.033 353 Y CB 0.316 38.646 38.460 -0.217 0.000 1.318 353 Y HN 0.456 nan 8.280 nan 0.000 0.459 354 Y N 0.152 120.284 120.300 -0.279 0.000 2.498 354 Y HA 0.771 5.309 4.550 -0.019 0.000 0.259 354 Y C 0.408 176.078 175.900 -0.384 0.000 1.086 354 Y CA -0.174 57.492 58.100 -0.723 0.000 1.287 354 Y CB 0.849 38.740 38.460 -0.948 0.000 1.146 354 Y HN 0.947 nan 8.280 nan 0.000 0.523 355 G N 1.490 109.857 108.800 -0.721 0.000 2.965 355 G HA2 0.202 4.151 3.960 -0.019 0.000 0.301 355 G HA3 0.202 4.151 3.960 -0.019 0.000 0.301 355 G C -1.000 173.797 174.900 -0.172 0.000 1.878 355 G CA -0.100 44.702 45.100 -0.496 0.000 0.828 355 G HN 0.215 nan 8.290 nan 0.000 0.435 356 D N 0.123 120.491 120.400 -0.053 0.000 2.183 356 D HA 0.023 4.652 4.640 -0.019 0.000 0.205 356 D C 0.001 176.140 176.300 -0.268 0.000 0.962 356 D CA 0.809 54.661 54.000 -0.246 0.000 0.849 356 D CB 0.082 40.616 40.800 -0.443 0.000 0.978 356 D HN 0.368 nan 8.370 nan 0.000 0.488 357 Y N -0.999 119.327 120.300 0.043 0.000 2.393 357 Y HA 0.436 4.974 4.550 -0.019 0.000 0.341 357 Y C -0.661 175.335 175.900 0.160 0.000 0.988 357 Y CA -1.161 57.003 58.100 0.107 0.000 1.078 357 Y CB 1.322 39.771 38.460 -0.019 0.000 1.203 357 Y HN -0.192 nan 8.280 nan 0.000 0.453 358 W N 1.462 122.829 121.300 0.112 0.000 2.606 358 W HA 0.666 5.314 4.660 -0.020 0.000 0.332 358 W C 0.427 177.020 176.519 0.123 0.000 1.052 358 W CA -1.222 56.175 57.345 0.088 0.000 1.223 358 W CB 1.465 30.938 29.460 0.023 0.000 1.383 358 W HN 0.681 nan 8.180 nan 0.000 0.524 359 G N 1.603 110.590 108.800 0.310 0.000 2.616 359 G HA2 0.217 4.166 3.960 -0.019 0.000 0.268 359 G HA3 0.217 4.166 3.960 -0.019 0.000 0.268 359 G C 0.618 175.732 174.900 0.356 0.000 1.213 359 G CA -0.382 44.861 45.100 0.239 0.000 0.926 359 G HN 0.499 nan 8.290 nan 0.000 0.523 360 Q N -0.402 119.540 119.800 0.238 0.000 2.432 360 Q HA 0.236 4.564 4.340 -0.019 0.000 0.205 360 Q C 0.879 177.004 176.000 0.209 0.000 0.945 360 Q CA 0.777 56.722 55.803 0.237 0.000 0.924 360 Q CB -0.202 28.618 28.738 0.136 0.000 1.016 360 Q HN 1.791 nan 8.270 nan 0.000 0.503 361 G N 0.285 109.131 108.800 0.077 0.000 2.907 361 G HA2 0.230 4.179 3.960 -0.019 0.000 0.686 361 G HA3 0.230 4.179 3.960 -0.019 0.000 0.686 361 G C -0.981 173.866 174.900 -0.087 0.000 1.115 361 G CA -0.475 44.457 45.100 -0.281 0.000 0.760 361 G HN 0.691 nan 8.290 nan 0.000 0.620 362 A N 1.372 124.164 122.820 -0.046 0.000 2.330 362 A HA 0.903 5.211 4.320 -0.019 0.000 0.313 362 A C 0.328 177.968 177.584 0.093 0.000 1.124 362 A CA 0.434 52.507 52.037 0.059 0.000 0.774 362 A CB 1.882 20.956 19.000 0.124 0.000 1.198 362 A HN 1.992 nan 8.150 nan 0.000 0.465 363 S N 0.949 116.698 115.700 0.082 0.000 2.525 363 S HA 0.592 5.050 4.470 -0.019 0.000 0.278 363 S C -0.711 173.979 174.600 0.149 0.000 1.234 363 S CA -0.356 57.910 58.200 0.109 0.000 1.058 363 S CB 0.497 63.740 63.200 0.071 0.000 0.983 363 S HN 0.966 nan 8.310 nan 0.000 0.495 364 L N 4.822 126.174 121.223 0.215 0.000 2.356 364 L HA 0.670 4.999 4.340 -0.019 0.000 0.277 364 L C -0.669 176.318 176.870 0.195 0.000 0.996 364 L CA 0.156 55.112 54.840 0.193 0.000 0.822 364 L CB 1.941 44.134 42.059 0.223 0.000 1.256 364 L HN 0.585 nan 8.230 nan 0.000 0.413 365 T N 4.374 119.033 114.554 0.175 0.000 2.807 365 T HA 0.647 4.986 4.350 -0.019 0.000 0.279 365 T C -0.897 173.920 174.700 0.196 0.000 0.993 365 T CA -0.421 61.803 62.100 0.207 0.000 0.970 365 T CB 1.653 70.671 68.868 0.251 0.000 0.950 365 T HN 0.360 nan 8.240 nan 0.000 0.441 366 V N 2.916 122.934 119.914 0.172 0.000 2.378 366 V HA 0.798 4.907 4.120 -0.019 0.000 0.288 366 V C -0.129 176.031 176.094 0.111 0.000 1.016 366 V CA -0.446 61.931 62.300 0.129 0.000 0.840 366 V CB 1.405 33.288 31.823 0.100 0.000 0.994 366 V HN 0.933 nan 8.190 nan 0.000 0.431 367 S N 2.653 118.406 115.700 0.089 0.000 2.542 367 S HA 0.371 4.830 4.470 -0.019 0.000 0.276 367 S C 0.478 175.025 174.600 -0.089 0.000 1.148 367 S CA 0.088 58.276 58.200 -0.020 0.000 0.886 367 S CB 2.094 65.277 63.200 -0.029 0.000 1.109 367 S HN 0.832 nan 8.310 nan 0.000 0.458 368 S N 2.174 117.785 115.700 -0.147 0.000 2.605 368 S HA 0.489 4.947 4.470 -0.019 0.000 0.217 368 S C 0.882 175.339 174.600 -0.238 0.000 0.958 368 S CA 0.103 58.220 58.200 -0.138 0.000 0.919 368 S CB -0.071 63.074 63.200 -0.093 0.000 0.780 368 S HN 1.071 nan 8.310 nan 0.000 0.507 369 A N 1.950 124.479 122.820 -0.484 0.000 2.386 369 A HA 0.472 4.780 4.320 -0.019 0.000 0.246 369 A C 0.355 177.650 177.584 -0.482 0.000 1.089 369 A CA -0.178 51.480 52.037 -0.632 0.000 0.790 369 A CB 0.295 18.585 19.000 -1.183 0.000 1.042 369 A HN 0.467 nan 8.150 nan 0.000 0.497 370 K N -0.266 120.007 120.400 -0.212 0.000 2.185 370 K HA 0.456 4.765 4.320 -0.019 0.000 0.240 370 K C -0.547 176.207 176.600 0.256 0.000 0.983 370 K CA -0.565 55.743 56.287 0.035 0.000 0.873 370 K CB 1.354 33.875 32.500 0.034 0.000 1.118 370 K HN 0.638 nan 8.250 nan 0.000 0.441 371 T N 2.161 116.908 114.554 0.322 0.000 2.793 371 T HA 0.058 4.396 4.350 -0.019 0.000 0.289 371 T C -0.326 174.554 174.700 0.300 0.000 0.956 371 T CA 0.293 62.616 62.100 0.372 0.000 1.177 371 T CB -0.066 68.940 68.868 0.231 0.000 0.897 371 T HN 0.382 nan 8.240 nan 0.000 0.533 372 T N 7.039 121.812 114.554 0.364 0.000 2.824 372 T HA 0.470 4.808 4.350 -0.019 0.000 0.282 372 T C -2.451 172.399 174.700 0.251 0.000 0.993 372 T CA -1.440 60.808 62.100 0.247 0.000 0.967 372 T CB 1.863 70.847 68.868 0.193 0.000 0.960 372 T HN 0.313 nan 8.240 nan 0.000 0.441 373 P HA 0.280 nan 4.420 nan 0.000 0.274 373 P C -2.727 174.592 177.300 0.033 0.000 1.231 373 P CA -1.761 61.414 63.100 0.125 0.000 0.790 373 P CB -0.104 31.669 31.700 0.123 0.000 0.951 374 P HA 0.079 nan 4.420 nan 0.000 0.275 374 P C -0.502 176.758 177.300 -0.066 0.000 1.228 374 P CA 0.051 63.141 63.100 -0.016 0.000 0.786 374 P CB 0.452 32.093 31.700 -0.097 0.000 0.927 375 S N 1.077 116.727 115.700 -0.084 0.000 2.457 375 S HA 0.371 4.830 4.470 -0.019 0.000 0.289 375 S C 0.141 174.457 174.600 -0.473 0.000 1.163 375 S CA -0.655 57.379 58.200 -0.278 0.000 1.078 375 S CB 0.787 63.870 63.200 -0.195 0.000 0.987 375 S HN 0.226 nan 8.310 nan 0.000 0.482 376 V N 4.049 123.636 119.914 -0.544 0.000 2.459 376 V HA 0.473 4.581 4.120 -0.019 0.000 0.295 376 V C -1.300 174.461 176.094 -0.554 0.000 1.029 376 V CA -0.635 61.424 62.300 -0.402 0.000 0.874 376 V CB 0.838 32.527 31.823 -0.225 0.000 0.985 376 V HN 0.810 nan 8.190 nan 0.000 0.438 377 Y N 5.282 125.601 120.300 0.031 0.000 2.425 377 Y HA 0.549 5.089 4.550 -0.016 0.000 0.344 377 Y C -2.252 173.680 175.900 0.054 0.000 0.969 377 Y CA -2.919 55.206 58.100 0.042 0.000 1.052 377 Y CB 2.196 40.684 38.460 0.046 0.000 1.215 377 Y HN 0.424 nan 8.280 nan 0.000 0.451 378 P HA 0.265 nan 4.420 nan 0.000 0.279 378 P C -1.030 176.375 177.300 0.175 0.000 1.239 378 P CA -0.128 63.079 63.100 0.177 0.000 0.789 378 P CB 1.461 33.261 31.700 0.166 0.000 0.933 379 L N 2.238 123.557 121.223 0.161 0.000 2.345 379 L HA 0.623 4.952 4.340 -0.019 0.000 0.274 379 L C 0.281 177.199 176.870 0.080 0.000 0.999 379 L CA -0.719 54.191 54.840 0.118 0.000 0.849 379 L CB 1.589 43.715 42.059 0.112 0.000 1.220 379 L HN 0.376 nan 8.230 nan 0.000 0.422 380 A N 4.104 126.979 122.820 0.090 0.000 2.320 380 A HA 0.822 5.131 4.320 -0.019 0.000 0.334 380 A C -1.928 175.697 177.584 0.069 0.000 1.147 380 A CA -1.378 50.710 52.037 0.086 0.000 0.820 380 A CB 1.094 20.235 19.000 0.234 0.000 1.218 380 A HN 0.537 nan 8.150 nan 0.000 0.482 381 P HA 0.117 nan 4.420 nan 0.000 0.215 381 P C 0.959 178.315 177.300 0.094 0.000 1.157 381 P CA 1.961 65.097 63.100 0.058 0.000 0.863 381 P CB 0.267 32.000 31.700 0.054 0.000 0.787 382 G N -3.021 105.874 108.800 0.159 0.000 2.600 382 G HA2 0.514 4.463 3.960 -0.019 0.000 0.072 382 G HA3 0.514 4.463 3.960 -0.019 0.000 0.072 382 G C -0.813 174.256 174.900 0.282 0.000 1.051 382 G CA 0.497 45.696 45.100 0.165 0.000 1.230 382 G HN 0.536 nan 8.290 nan 0.000 0.547 391 V N 0.722 120.613 119.914 -0.038 0.000 2.735 391 V HA 0.799 4.908 4.120 -0.019 0.000 0.310 391 V C -1.019 174.979 176.094 -0.159 0.000 1.061 391 V CA -0.040 62.218 62.300 -0.071 0.000 0.913 391 V CB 2.460 34.272 31.823 -0.019 0.000 1.005 391 V HN 0.885 nan 8.190 nan 0.000 0.428 392 T N 7.601 122.060 114.554 -0.157 0.000 2.771 392 T HA 0.635 4.973 4.350 -0.019 0.000 0.281 392 T C -0.829 173.725 174.700 -0.242 0.000 0.982 392 T CA -0.387 61.606 62.100 -0.178 0.000 0.978 392 T CB 0.943 69.761 68.868 -0.084 0.000 0.930 392 T HN 0.396 nan 8.240 nan 0.000 0.447 393 L N 2.216 123.242 121.223 -0.327 0.000 2.319 393 L HA 0.940 5.268 4.340 -0.019 0.000 0.267 393 L C 0.666 177.462 176.870 -0.125 0.000 1.011 393 L CA -0.562 54.094 54.840 -0.307 0.000 0.818 393 L CB 1.462 43.228 42.059 -0.488 0.000 1.316 393 L HN 0.855 nan 8.230 nan 0.000 0.432 394 G N -0.478 108.381 108.800 0.099 0.000 2.695 394 G HA2 0.585 4.534 3.960 -0.019 0.000 0.290 394 G HA3 0.585 4.534 3.960 -0.019 0.000 0.290 394 G C -2.019 173.119 174.900 0.396 0.000 1.410 394 G CA -0.292 44.986 45.100 0.296 0.000 0.844 394 G HN 0.588 nan 8.290 nan 0.000 0.478 395 c N -0.055 118.772 118.600 0.378 0.000 2.482 395 c HA 0.669 5.228 4.570 -0.019 0.000 0.317 395 c C -0.400 173.800 174.090 0.182 0.000 1.197 395 c CA -0.603 55.841 56.329 0.192 0.000 1.432 395 c CB 0.800 43.304 42.510 -0.010 0.000 2.062 395 c HN 0.771 nan 8.230 nan 0.000 0.471 396 L N 4.640 125.968 121.223 0.175 0.000 2.275 396 L HA 0.729 5.058 4.340 -0.019 0.000 0.288 396 L C -0.619 176.343 176.870 0.154 0.000 1.046 396 L CA 0.232 55.187 54.840 0.192 0.000 0.805 396 L CB 1.218 43.422 42.059 0.242 0.000 1.193 396 L HN 0.497 nan 8.230 nan 0.000 0.426 397 V N 5.973 125.979 119.914 0.153 0.000 2.326 397 V HA 0.455 4.563 4.120 -0.019 0.000 0.281 397 V C -0.071 176.170 176.094 0.244 0.000 1.015 397 V CA -0.676 61.692 62.300 0.114 0.000 0.823 397 V CB 0.978 32.830 31.823 0.049 0.000 1.009 397 V HN 0.730 nan 8.190 nan 0.000 0.436 398 K N 3.017 123.543 120.400 0.210 0.000 2.270 398 K HA 0.621 4.930 4.320 -0.019 0.000 0.255 398 K C 0.672 177.392 176.600 0.200 0.000 0.936 398 K CA 0.140 56.564 56.287 0.229 0.000 0.809 398 K CB 1.729 34.397 32.500 0.280 0.000 1.131 398 K HN 0.923 nan 8.250 nan 0.000 0.427 399 G N 3.505 112.384 108.800 0.130 0.000 2.289 399 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.280 399 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.280 399 G C -0.734 174.236 174.900 0.116 0.000 1.089 399 G CA 0.819 45.965 45.100 0.076 0.000 0.939 399 G HN 0.637 nan 8.290 nan 0.000 0.499 400 Y N -1.941 118.392 120.300 0.055 0.000 2.496 400 Y HA 0.880 5.423 4.550 -0.012 0.000 0.331 400 Y C -0.369 175.683 175.900 0.254 0.000 1.140 400 Y CA -3.187 54.904 58.100 -0.016 0.000 1.166 400 Y CB 1.409 39.638 38.460 -0.385 0.000 1.249 400 Y HN 0.402 nan 8.280 nan 0.000 0.479 401 F N 3.845 123.956 119.950 0.269 0.000 2.608 401 F HA 0.688 5.206 4.527 -0.014 0.000 0.309 401 F C -2.922 173.149 175.800 0.451 0.000 1.103 401 F CA -2.462 55.738 58.000 0.334 0.000 0.954 401 F CB 2.435 41.539 39.000 0.173 0.000 1.267 401 F HN 0.449 nan 8.300 nan 0.000 0.444 402 P HA 0.189 nan 4.420 nan 0.000 0.306 402 P C -0.943 176.354 177.300 -0.004 0.000 1.309 402 P CA -0.219 62.468 63.100 -0.688 0.000 0.759 402 P CB 0.925 32.100 31.700 -0.876 0.000 1.314 403 E N 0.240 120.321 120.200 -0.197 0.000 2.390 403 E HA 0.238 4.577 4.350 -0.019 0.000 0.261 403 E C -1.648 174.926 176.600 -0.044 0.000 1.076 403 E CA -0.855 55.478 56.400 -0.110 0.000 0.905 403 E CB -0.189 29.314 29.700 -0.327 0.000 0.984 403 E HN 0.455 nan 8.360 nan 0.000 0.427 404 P HA 0.376 nan 4.420 nan 0.000 0.293 404 P C -0.967 176.321 177.300 -0.021 0.000 1.305 404 P CA -0.623 62.473 63.100 -0.007 0.000 0.874 404 P CB 1.416 33.091 31.700 -0.043 0.000 1.288 405 V N -3.024 116.789 119.914 -0.168 0.000 2.815 405 V HA 0.841 4.950 4.120 -0.019 0.000 0.314 405 V C -0.193 175.809 176.094 -0.153 0.000 1.064 405 V CA -0.668 61.480 62.300 -0.252 0.000 0.952 405 V CB 1.126 32.596 31.823 -0.589 0.000 1.020 405 V HN 0.771 nan 8.190 nan 0.000 0.439 406 T N 0.174 114.652 114.554 -0.128 0.000 2.856 406 T HA 0.819 5.157 4.350 -0.019 0.000 0.283 406 T C -0.656 173.972 174.700 -0.121 0.000 1.008 406 T CA -0.728 61.314 62.100 -0.097 0.000 0.997 406 T CB 1.624 70.447 68.868 -0.075 0.000 0.992 406 T HN 0.812 nan 8.240 nan 0.000 0.454 407 V N 3.004 122.853 119.914 -0.109 0.000 2.540 407 V HA 0.759 4.868 4.120 -0.019 0.000 0.302 407 V C 0.228 176.235 176.094 -0.145 0.000 1.035 407 V CA -0.702 61.499 62.300 -0.165 0.000 0.873 407 V CB 1.826 33.570 31.823 -0.131 0.000 0.992 407 V HN 1.292 nan 8.190 nan 0.000 0.428 408 T N 0.011 114.429 114.554 -0.227 0.000 2.887 408 T HA 0.723 5.062 4.350 -0.019 0.000 0.292 408 T C -1.435 173.081 174.700 -0.305 0.000 1.087 408 T CA -0.757 61.265 62.100 -0.131 0.000 1.009 408 T CB 1.944 70.773 68.868 -0.065 0.000 1.203 408 T HN 0.471 nan 8.240 nan 0.000 0.518 409 W N 1.008 122.291 121.300 -0.027 0.000 2.619 409 W HA 0.534 5.185 4.660 -0.016 0.000 0.327 409 W C -0.267 176.244 176.519 -0.013 0.000 1.027 409 W CA -0.362 56.971 57.345 -0.021 0.000 1.233 409 W CB 0.925 30.366 29.460 -0.031 0.000 1.370 409 W HN 0.787 nan 8.180 nan 0.000 0.453 410 N N 2.198 121.004 118.700 0.175 0.000 2.714 410 N HA -0.234 4.495 4.740 -0.019 0.000 0.253 410 N C 0.208 175.758 175.510 0.068 0.000 1.024 410 N CA 1.623 54.743 53.050 0.117 0.000 0.726 410 N CB -1.615 36.956 38.487 0.141 0.000 0.908 410 N HN 0.514 nan 8.380 nan 0.000 0.542 411 S N -2.914 112.802 115.700 0.026 0.000 3.521 411 S HA -0.157 4.301 4.470 -0.019 0.000 0.328 411 S C 1.475 176.086 174.600 0.018 0.000 1.165 411 S CA 1.775 59.980 58.200 0.007 0.000 0.941 411 S CB -1.578 61.627 63.200 0.008 0.000 0.951 411 S HN 1.739 nan 8.310 nan 0.000 0.539 412 G N -0.619 108.205 108.800 0.040 0.000 2.234 412 G HA2 -0.337 3.612 3.960 -0.019 0.000 0.235 412 G HA3 -0.337 3.612 3.960 -0.019 0.000 0.235 412 G C 0.855 175.784 174.900 0.048 0.000 0.997 412 G CA 0.611 45.736 45.100 0.042 0.000 0.623 412 G HN 0.908 nan 8.290 nan 0.000 0.514 413 S N -0.643 115.088 115.700 0.052 0.000 2.447 413 S HA 0.133 4.592 4.470 -0.019 0.000 0.233 413 S C 0.811 175.441 174.600 0.050 0.000 1.006 413 S CA 1.026 59.253 58.200 0.045 0.000 0.957 413 S CB 0.070 63.297 63.200 0.045 0.000 0.773 413 S HN 0.481 nan 8.310 nan 0.000 0.507 414 L N 2.258 123.531 121.223 0.083 0.000 2.297 414 L HA 0.354 4.683 4.340 -0.019 0.000 0.277 414 L C 0.831 177.734 176.870 0.056 0.000 1.040 414 L CA -0.099 54.779 54.840 0.063 0.000 0.867 414 L CB 0.709 42.831 42.059 0.105 0.000 1.244 414 L HN 0.095 nan 8.230 nan 0.000 0.433 415 S N -0.361 115.342 115.700 0.005 0.000 2.564 415 S HA 0.163 4.622 4.470 -0.019 0.000 0.231 415 S C 0.644 175.204 174.600 -0.067 0.000 1.067 415 S CA 0.199 58.392 58.200 -0.011 0.000 0.908 415 S CB -0.060 63.137 63.200 -0.005 0.000 0.809 415 S HN 0.545 nan 8.310 nan 0.000 0.491 416 S N 1.143 116.797 115.700 -0.076 0.000 2.565 416 S HA 0.578 5.037 4.470 -0.019 0.000 0.276 416 S C 1.220 175.722 174.600 -0.163 0.000 1.326 416 S CA 0.028 58.166 58.200 -0.103 0.000 1.045 416 S CB 0.461 63.618 63.200 -0.072 0.000 0.918 416 S HN 1.550 nan 8.310 nan 0.000 0.505 417 G N 0.618 109.297 108.800 -0.202 0.000 2.153 417 G HA2 -0.219 3.730 3.960 -0.019 0.000 0.252 417 G HA3 -0.219 3.730 3.960 -0.019 0.000 0.252 417 G C -0.045 174.598 174.900 -0.429 0.000 0.994 417 G CA 0.062 45.003 45.100 -0.264 0.000 0.698 417 G HN 1.013 nan 8.290 nan 0.000 0.521 418 V N 2.143 121.788 119.914 -0.449 0.000 2.509 418 V HA 0.559 4.667 4.120 -0.019 0.000 0.284 418 V C 0.154 175.873 176.094 -0.625 0.000 1.047 418 V CA -0.661 61.374 62.300 -0.441 0.000 0.952 418 V CB 1.466 33.168 31.823 -0.203 0.000 0.988 418 V HN 0.372 nan 8.190 nan 0.000 0.469 419 H N 2.182 121.148 119.070 -0.173 0.000 2.744 419 H HA 0.419 4.965 4.556 -0.018 0.000 0.339 419 H C -0.639 174.433 175.328 -0.427 0.000 1.004 419 H CA -0.440 55.390 56.048 -0.363 0.000 1.257 419 H CB 2.064 31.506 29.762 -0.533 0.000 1.552 419 H HN 0.535 nan 8.280 nan 0.000 0.522 420 T N 4.692 119.070 114.554 -0.292 0.000 2.770 420 T HA 0.345 4.683 4.350 -0.019 0.000 0.283 420 T C 0.172 174.693 174.700 -0.299 0.000 0.988 420 T CA -0.544 61.466 62.100 -0.149 0.000 0.957 420 T CB 0.363 69.230 68.868 -0.001 0.000 0.930 420 T HN 0.176 nan 8.240 nan 0.000 0.443 421 F N 3.925 123.949 119.950 0.122 0.000 2.370 421 F HA 0.428 4.945 4.527 -0.017 0.000 0.324 421 F C -1.439 174.418 175.800 0.094 0.000 1.116 421 F CA -2.342 55.717 58.000 0.099 0.000 1.123 421 F CB 0.156 39.210 39.000 0.090 0.000 1.238 421 F HN 0.325 nan 8.300 nan 0.000 0.536 422 P HA 0.140 nan 4.420 nan 0.000 0.269 422 P C -0.915 176.504 177.300 0.198 0.000 1.209 422 P CA -0.348 62.857 63.100 0.175 0.000 0.776 422 P CB 0.509 32.293 31.700 0.140 0.000 0.876 423 A N 2.658 125.586 122.820 0.179 0.000 2.462 423 A HA 0.416 4.724 4.320 -0.019 0.000 0.243 423 A C 0.494 178.214 177.584 0.227 0.000 1.076 423 A CA -0.303 51.866 52.037 0.220 0.000 0.773 423 A CB -0.183 18.930 19.000 0.189 0.000 1.010 423 A HN 0.458 nan 8.150 nan 0.000 0.493 424 V N 0.637 120.674 119.914 0.205 0.000 2.881 424 V HA 0.737 4.845 4.120 -0.019 0.000 0.316 424 V C -0.196 175.969 176.094 0.118 0.000 1.070 424 V CA -1.107 61.283 62.300 0.151 0.000 0.976 424 V CB 1.349 33.223 31.823 0.084 0.000 1.038 424 V HN 0.850 nan 8.190 nan 0.000 0.446 425 L N 2.694 123.930 121.223 0.020 0.000 2.276 425 L HA 0.550 4.879 4.340 -0.019 0.000 0.286 425 L C -0.109 176.699 176.870 -0.104 0.000 1.061 425 L CA 0.485 55.221 54.840 -0.174 0.000 0.807 425 L CB 0.899 42.838 42.059 -0.199 0.000 1.177 425 L HN 0.883 nan 8.230 nan 0.000 0.429 426 Q N 3.942 123.669 119.800 -0.121 0.000 2.292 426 Q HA 0.541 4.870 4.340 -0.019 0.000 0.270 426 Q C 0.057 176.002 176.000 -0.092 0.000 1.024 426 Q CA -0.503 55.257 55.803 -0.072 0.000 0.768 426 Q CB 1.859 30.576 28.738 -0.036 0.000 1.250 426 Q HN 0.995 nan 8.270 nan 0.000 0.447 427 S N 1.785 117.438 115.700 -0.077 0.000 4.059 427 S HA -0.240 4.218 4.470 -0.019 0.000 0.624 427 S C 0.164 174.691 174.600 -0.122 0.000 2.019 427 S CA 1.296 59.447 58.200 -0.080 0.000 4.197 427 S CB -0.655 62.506 63.200 -0.065 0.000 0.215 427 S HN 0.910 nan 8.310 nan 0.000 0.609 428 D N 1.822 122.134 120.400 -0.148 0.000 2.788 428 D HA 0.507 5.136 4.640 -0.019 0.000 0.289 428 D C -0.857 175.291 176.300 -0.254 0.000 1.340 428 D CA 0.157 54.032 54.000 -0.209 0.000 0.831 428 D CB -0.114 40.558 40.800 -0.214 0.000 1.103 428 D HN 0.216 nan 8.370 nan 0.000 0.476 429 L N 0.286 121.362 121.223 -0.245 0.000 2.350 429 L HA 0.440 4.768 4.340 -0.019 0.000 0.260 429 L C -0.770 175.860 176.870 -0.399 0.000 1.015 429 L CA -1.104 53.599 54.840 -0.230 0.000 0.821 429 L CB 1.750 43.757 42.059 -0.087 0.000 1.370 429 L HN -0.107 nan 8.230 nan 0.000 0.416 430 Y N -0.339 119.760 120.300 -0.336 0.000 2.335 430 Y HA 0.488 5.029 4.550 -0.015 0.000 0.323 430 Y C 0.403 176.041 175.900 -0.436 0.000 1.224 430 Y CA -0.241 57.572 58.100 -0.479 0.000 1.241 430 Y CB 1.740 39.683 38.460 -0.862 0.000 1.235 430 Y HN 0.372 nan 8.280 nan 0.000 0.492 431 T N 4.090 118.657 114.554 0.021 0.000 2.893 431 T HA 0.661 4.999 4.350 -0.019 0.000 0.293 431 T C -1.507 173.333 174.700 0.233 0.000 1.027 431 T CA -0.725 61.460 62.100 0.141 0.000 0.988 431 T CB 1.339 70.268 68.868 0.101 0.000 1.043 431 T HN 0.587 nan 8.240 nan 0.000 0.461 432 L N 1.904 123.308 121.223 0.302 0.000 2.465 432 L HA 0.878 5.207 4.340 -0.019 0.000 0.257 432 L C -1.027 175.994 176.870 0.252 0.000 0.988 432 L CA -0.461 54.552 54.840 0.288 0.000 0.827 432 L CB 2.106 44.372 42.059 0.345 0.000 1.397 432 L HN 0.812 nan 8.230 nan 0.000 0.410 433 S N 1.297 117.171 115.700 0.291 0.000 2.667 433 S HA 0.855 5.314 4.470 -0.019 0.000 0.292 433 S C -0.899 173.966 174.600 0.443 0.000 1.126 433 S CA -0.655 57.729 58.200 0.305 0.000 0.881 433 S CB 1.765 65.100 63.200 0.224 0.000 1.132 433 S HN 0.782 nan 8.310 nan 0.000 0.492 434 S N 0.260 116.215 115.700 0.426 0.000 2.546 434 S HA 0.832 5.290 4.470 -0.019 0.000 0.274 434 S C -1.063 173.859 174.600 0.537 0.000 1.121 434 S CA -0.382 58.098 58.200 0.467 0.000 0.887 434 S CB 1.303 64.755 63.200 0.420 0.000 1.094 434 S HN 1.441 nan 8.310 nan 0.000 0.474 435 S N 1.735 117.662 115.700 0.379 0.000 2.632 435 S HA 0.884 5.343 4.470 -0.019 0.000 0.289 435 S C -1.157 173.262 174.600 -0.302 0.000 1.115 435 S CA -0.797 57.476 58.200 0.121 0.000 0.889 435 S CB 1.507 64.844 63.200 0.229 0.000 1.116 435 S HN 1.170 nan 8.310 nan 0.000 0.486 436 V N 0.848 120.392 119.914 -0.618 0.000 2.808 436 V HA 0.718 4.826 4.120 -0.019 0.000 0.308 436 V C -1.232 174.594 176.094 -0.447 0.000 1.099 436 V CA -0.130 61.730 62.300 -0.733 0.000 0.920 436 V CB 2.275 33.282 31.823 -1.359 0.000 1.014 436 V HN 1.134 nan 8.190 nan 0.000 0.425 437 T N 5.930 120.307 114.554 -0.294 0.000 2.779 437 T HA 0.689 5.028 4.350 -0.019 0.000 0.280 437 T C -0.496 174.095 174.700 -0.181 0.000 0.987 437 T CA -0.255 61.728 62.100 -0.195 0.000 0.966 437 T CB 1.292 70.104 68.868 -0.093 0.000 0.933 437 T HN 1.123 nan 8.240 nan 0.000 0.442 438 V N 1.596 121.414 119.914 -0.161 0.000 3.001 438 V HA 0.804 4.912 4.120 -0.019 0.000 0.314 438 V C -3.051 173.019 176.094 -0.041 0.000 1.099 438 V CA -3.406 58.833 62.300 -0.101 0.000 0.989 438 V CB 1.613 33.377 31.823 -0.099 0.000 1.040 438 V HN 0.481 nan 8.190 nan 0.000 0.434 439 P HA 0.300 nan 4.420 nan 0.000 0.267 439 P C 0.969 178.301 177.300 0.053 0.000 1.200 439 P CA 1.015 64.126 63.100 0.018 0.000 0.772 439 P CB 0.698 32.410 31.700 0.021 0.000 0.855 440 S N 1.919 117.653 115.700 0.057 0.000 2.359 440 S HA -0.189 4.270 4.470 -0.019 0.000 0.224 440 S C 1.901 176.569 174.600 0.113 0.000 1.035 440 S CA 2.297 60.554 58.200 0.095 0.000 1.018 440 S CB -1.519 61.724 63.200 0.072 0.000 0.876 440 S HN 0.514 nan 8.310 nan 0.000 0.448 441 S N 1.186 116.931 115.700 0.075 0.000 2.392 441 S HA -0.163 4.296 4.470 -0.019 0.000 0.232 441 S C 2.008 176.654 174.600 0.076 0.000 1.041 441 S CA 1.866 60.103 58.200 0.061 0.000 1.026 441 S CB -1.306 61.919 63.200 0.040 0.000 0.845 441 S HN 0.644 nan 8.310 nan 0.000 0.465 442 T N -0.272 114.341 114.554 0.099 0.000 2.833 442 T HA -0.081 4.258 4.350 -0.019 0.000 0.269 442 T C 0.166 174.984 174.700 0.197 0.000 1.054 442 T CA 1.009 63.181 62.100 0.120 0.000 1.135 442 T CB -0.174 68.757 68.868 0.105 0.000 0.869 442 T HN 0.612 nan 8.240 nan 0.000 0.466 443 W N 1.585 122.889 121.300 0.005 0.000 2.573 443 W HA 0.449 5.097 4.660 -0.019 0.000 0.326 443 W C -2.476 174.051 176.519 0.014 0.000 1.049 443 W CA -2.544 54.809 57.345 0.012 0.000 1.220 443 W CB 1.520 30.986 29.460 0.010 0.000 1.373 443 W HN -0.125 nan 8.180 nan 0.000 0.507 444 P HA -0.016 nan 4.420 nan 0.000 0.249 444 P C 1.233 178.363 177.300 -0.284 0.000 1.229 444 P CA 0.768 63.386 63.100 -0.803 0.000 0.788 444 P CB 0.498 31.673 31.700 -0.875 0.000 1.072 445 S N -0.292 115.336 115.700 -0.121 0.000 2.365 445 S HA -0.160 4.298 4.470 -0.019 0.000 0.225 445 S C 1.289 175.891 174.600 0.004 0.000 1.039 445 S CA 1.708 59.880 58.200 -0.046 0.000 1.033 445 S CB -1.203 61.989 63.200 -0.013 0.000 0.887 445 S HN 0.437 nan 8.310 nan 0.000 0.447 446 E N 2.703 122.940 120.200 0.061 0.000 2.089 446 E HA 0.449 4.788 4.350 -0.019 0.000 0.284 446 E C -0.140 176.572 176.600 0.186 0.000 1.023 446 E CA -0.620 55.847 56.400 0.111 0.000 0.819 446 E CB -0.228 nan 29.700 nan 0.000 1.076 446 E HN 0.341 nan 8.360 nan 0.000 0.396 447 T N 1.030 115.670 114.554 0.144 0.000 2.928 447 T HA 0.347 4.686 4.350 -0.019 0.000 0.305 447 T C 0.213 175.057 174.700 0.239 0.000 1.035 447 T CA -0.212 61.998 62.100 0.185 0.000 1.145 447 T CB 0.740 69.676 68.868 0.113 0.000 0.963 447 T HN 0.388 nan 8.240 nan 0.000 0.545 448 V N 3.516 123.622 119.914 0.320 0.000 2.531 448 V HA 0.532 4.641 4.120 -0.019 0.000 0.301 448 V C -0.015 176.266 176.094 0.311 0.000 1.034 448 V CA -0.662 61.827 62.300 0.314 0.000 0.865 448 V CB 2.246 34.224 31.823 0.259 0.000 0.995 448 V HN 1.060 nan 8.190 nan 0.000 0.424 449 T N 3.605 118.322 114.554 0.271 0.000 2.881 449 T HA 0.406 4.745 4.350 -0.019 0.000 0.290 449 T C -0.321 174.326 174.700 -0.090 0.000 1.000 449 T CA -0.452 61.715 62.100 0.112 0.000 0.978 449 T CB 1.263 70.168 68.868 0.062 0.000 0.997 449 T HN 0.953 nan 8.240 nan 0.000 0.443 450 c N 2.767 121.115 118.600 -0.419 0.000 2.370 450 c HA 0.800 5.359 4.570 -0.019 0.000 0.354 450 c C -0.148 173.666 174.090 -0.460 0.000 1.218 450 c CA -1.053 54.738 56.329 -0.897 0.000 2.154 450 c CB -0.623 41.082 42.510 -1.342 0.000 2.391 450 c HN 0.905 nan 8.230 nan 0.000 0.540 451 N N 1.059 119.513 118.700 -0.410 0.000 2.407 451 N HA 0.621 5.350 4.740 -0.019 0.000 0.277 451 N C -1.334 174.032 175.510 -0.241 0.000 0.995 451 N CA -0.503 52.404 53.050 -0.238 0.000 0.903 451 N CB 1.963 40.353 38.487 -0.162 0.000 1.218 451 N HN 0.643 nan 8.380 nan 0.000 0.487 452 V N 1.117 120.914 119.914 -0.194 0.000 2.444 452 V HA 0.808 4.917 4.120 -0.019 0.000 0.294 452 V C -0.362 175.655 176.094 -0.128 0.000 1.022 452 V CA -0.803 61.390 62.300 -0.179 0.000 0.850 452 V CB 1.253 32.962 31.823 -0.191 0.000 0.992 452 V HN 0.800 nan 8.190 nan 0.000 0.426 453 A N 3.167 125.919 122.820 -0.113 0.000 2.330 453 A HA 0.713 5.022 4.320 -0.019 0.000 0.327 453 A C -0.580 176.979 177.584 -0.042 0.000 1.155 453 A CA -0.497 51.496 52.037 -0.072 0.000 0.803 453 A CB 0.792 19.750 19.000 -0.070 0.000 1.208 453 A HN 0.987 nan 8.150 nan 0.000 0.477 454 H N 5.212 124.201 119.070 -0.134 0.000 2.791 454 H HA 0.247 4.792 4.556 -0.017 0.000 0.272 454 H C -2.037 173.244 175.328 -0.078 0.000 1.188 454 H CA -1.989 53.977 56.048 -0.137 0.000 1.436 454 H CB 1.627 31.309 29.762 -0.134 0.000 1.467 454 H HN 0.475 nan 8.280 nan 0.000 0.500 455 P HA -0.238 nan 4.420 nan 0.000 0.215 455 P C 1.444 178.589 177.300 -0.257 0.000 1.163 455 P CA 1.901 64.884 63.100 -0.194 0.000 0.894 455 P CB 0.102 31.716 31.700 -0.144 0.000 0.791 456 A N 0.183 122.765 122.820 -0.398 0.000 2.042 456 A HA -0.174 4.135 4.320 -0.019 0.000 0.222 456 A C 1.956 179.422 177.584 -0.197 0.000 1.167 456 A CA 2.467 54.328 52.037 -0.293 0.000 0.649 456 A CB -1.276 17.532 19.000 -0.320 0.000 0.809 456 A HN 0.460 nan 8.150 nan 0.000 0.457 457 S N -2.159 113.408 115.700 -0.223 0.000 2.749 457 S HA 0.343 4.802 4.470 -0.019 0.000 0.246 457 S C 0.397 174.989 174.600 -0.014 0.000 1.023 457 S CA 0.438 58.620 58.200 -0.029 0.000 1.012 457 S CB -0.072 63.200 63.200 0.120 0.000 0.942 457 S HN 0.616 nan 8.310 nan 0.000 0.531 458 S N 1.951 117.615 115.700 -0.059 0.000 3.427 458 S HA -0.149 4.310 4.470 -0.019 0.000 0.373 458 S C 0.192 174.786 174.600 -0.010 0.000 0.973 458 S CA 0.941 59.118 58.200 -0.038 0.000 1.218 458 S CB -1.975 61.207 63.200 -0.029 0.000 0.912 458 S HN 0.757 nan 8.310 nan 0.000 0.483 459 T N 2.084 116.645 114.554 0.011 0.000 2.771 459 T HA 0.511 4.849 4.350 -0.019 0.000 0.291 459 T C 0.130 174.827 174.700 -0.005 0.000 0.954 459 T CA -0.387 61.729 62.100 0.027 0.000 1.045 459 T CB 0.981 69.904 68.868 0.092 0.000 0.917 459 T HN 0.189 nan 8.240 nan 0.000 0.484 460 K N 1.956 122.343 120.400 -0.023 0.000 2.541 460 K HA 0.696 5.005 4.320 -0.019 0.000 0.250 460 K C -1.481 175.089 176.600 -0.049 0.000 0.950 460 K CA -0.629 55.633 56.287 -0.042 0.000 0.805 460 K CB 2.365 34.841 32.500 -0.040 0.000 1.166 460 K HN 0.395 nan 8.250 nan 0.000 0.430 461 V N 2.217 122.088 119.914 -0.071 0.000 2.888 461 V HA 0.566 4.674 4.120 -0.019 0.000 0.309 461 V C -1.793 174.243 176.094 -0.096 0.000 1.114 461 V CA -0.577 61.678 62.300 -0.075 0.000 0.940 461 V CB 2.152 33.927 31.823 -0.081 0.000 1.021 461 V HN 0.734 nan 8.190 nan 0.000 0.426 462 D N 4.175 124.527 120.400 -0.080 0.000 2.256 462 D HA 0.595 5.224 4.640 -0.019 0.000 0.246 462 D C -0.986 175.270 176.300 -0.074 0.000 1.042 462 D CA -0.402 53.544 54.000 -0.089 0.000 0.841 462 D CB 2.147 42.911 40.800 -0.059 0.000 1.223 462 D HN 0.465 nan 8.370 nan 0.000 0.470 463 K N 1.104 121.452 120.400 -0.087 0.000 2.502 463 K HA 0.206 4.514 4.320 -0.019 0.000 0.254 463 K C -0.664 175.942 176.600 0.009 0.000 0.947 463 K CA -0.693 55.571 56.287 -0.038 0.000 0.834 463 K CB 1.407 33.874 32.500 -0.055 0.000 1.112 463 K HN 0.133 nan 8.250 nan 0.000 0.427 464 K N 5.103 125.537 120.400 0.057 0.000 2.298 464 K HA 0.214 4.522 4.320 -0.019 0.000 0.280 464 K C -0.339 176.366 176.600 0.175 0.000 1.032 464 K CA -0.483 55.874 56.287 0.117 0.000 0.958 464 K CB 0.534 33.096 32.500 0.105 0.000 0.978 464 K HN 0.506 nan 8.250 nan 0.000 0.472 465 I N 4.798 125.531 120.570 0.271 0.000 2.371 465 I HA 0.169 4.328 4.170 -0.019 0.000 0.290 465 I C -0.036 176.362 176.117 0.469 0.000 1.028 465 I CA -0.578 60.931 61.300 0.348 0.000 1.345 465 I CB 1.059 39.257 38.000 0.330 0.000 1.407 465 I HN 0.270 nan 8.210 nan 0.000 0.501 466 V N 8.237 128.378 119.914 0.380 0.000 2.588 466 V HA 0.398 4.507 4.120 -0.019 0.000 0.304 466 V C -2.083 174.173 176.094 0.269 0.000 1.042 466 V CA -1.537 60.909 62.300 0.244 0.000 0.877 466 V CB 2.197 34.098 31.823 0.131 0.000 0.996 466 V HN 0.627 nan 8.190 nan 0.000 0.425 467 P HA 0.265 nan 4.420 nan 0.000 0.268 467 P C -0.507 176.851 177.300 0.097 0.000 1.205 467 P CA -0.162 63.007 63.100 0.114 0.000 0.771 467 P CB 1.021 32.584 31.700 -0.228 0.000 0.858 468 R N 0.000 120.580 120.500 0.134 0.000 2.786 468 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 468 R CA 0.000 56.155 56.100 0.091 0.000 0.921 468 R CB 0.000 30.359 30.300 0.098 0.000 0.687 468 R HN 0.000 nan 8.270 nan 0.000 0.535