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 3lxq_1_A DATA FIRST_RESID 239 DATA SEQUENCE SAEQFYGKXD NQKXLDLVRA SSTKIDFDPT LLPTXNSNPA TYQGKRKNLV DATA SEQUENCE ILLQESLGAQ FVGSLGGLPL TPNLDELXQE GWQFTQXYAT GTRSVRGIEA DATA SEQUENCE VTTGFPPSPS RAVVKLSKSQ TGFFTIADLL KEQGYHTQFI YGGEANFDNX DATA SEQUENCE KTFFFGNGFD QIVEEKNYTN PGFVGSWGVS DEDLYNKADE EFERLSKGDK DATA SEQUENCE PFFSLVFTSS NHSPYEYPEG KIEQYDSEHX TRNNAVKYSD YALGTFFDKA DATA SEQUENCE KKSSYWDDTI FIVIADHDAR VFGANLVPVK HFHIPALIIG KDIQPRKDDR DATA SEQUENCE IANNIDXPPT LLSLIGVDAK TPXIGRDLTK PLAREDERAX XQYDKNFGYL DATA SEQUENCE TRDNLVVLSP GEKVSTXEYD FESQTXKPLE VDESVIDRAK ANALFASKAY DATA SEQUENCE QNNWYSSKR 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 239 S HA 0.000 nan 4.470 nan 0.000 0.327 239 S C 0.000 174.627 174.600 0.045 0.000 1.055 239 S CA 0.000 58.211 58.200 0.019 0.000 1.107 239 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 240 A N 3.382 126.238 122.820 0.060 0.000 2.015 240 A HA 0.049 4.357 4.320 -0.019 0.000 0.219 240 A C 1.735 179.310 177.584 -0.015 0.000 1.163 240 A CA 1.402 53.466 52.037 0.045 0.000 0.646 240 A CB -0.472 18.587 19.000 0.098 0.000 0.806 240 A HN 0.873 nan 8.150 nan 0.000 0.448 241 E N -0.951 119.242 120.200 -0.012 0.000 2.097 241 E HA -0.284 4.055 4.350 -0.019 0.000 0.196 241 E C 2.624 179.166 176.600 -0.096 0.000 1.000 241 E CA 1.793 58.178 56.400 -0.024 0.000 0.804 241 E CB -0.206 29.478 29.700 -0.027 0.000 0.740 241 E HN 0.817 nan 8.360 nan 0.000 0.454 242 Q N -0.022 119.649 119.800 -0.215 0.000 2.226 242 Q HA -0.148 4.180 4.340 -0.019 0.000 0.204 242 Q C 1.727 177.455 176.000 -0.455 0.000 0.975 242 Q CA 1.565 57.145 55.803 -0.371 0.000 0.866 242 Q CB -0.668 27.743 28.738 -0.545 0.000 0.915 242 Q HN 0.279 nan 8.270 nan 0.000 0.440 243 F N -2.075 117.701 119.950 -0.290 0.000 2.437 243 F HA 0.188 4.704 4.527 -0.019 0.000 0.288 243 F C 1.400 177.070 175.800 -0.216 0.000 1.085 243 F CA 0.417 58.185 58.000 -0.387 0.000 1.430 243 F CB 0.440 38.954 39.000 -0.809 0.000 1.120 243 F HN 0.308 nan 8.300 nan 0.000 0.556 244 Y N -0.275 120.128 120.300 0.171 0.000 2.430 244 Y HA 0.544 5.083 4.550 -0.019 0.000 0.248 244 Y C 1.107 177.033 175.900 0.042 0.000 1.108 244 Y CA -0.397 57.759 58.100 0.093 0.000 1.264 244 Y CB -0.041 38.451 38.460 0.054 0.000 1.172 244 Y HN -0.001 nan 8.280 nan 0.000 0.520 245 G N 0.147 109.031 108.800 0.140 0.000 2.570 245 G HA2 0.276 4.225 3.960 -0.019 0.000 0.686 245 G HA3 0.276 4.225 3.960 -0.019 0.000 0.686 245 G C -0.322 174.615 174.900 0.061 0.000 1.257 245 G CA -0.620 44.526 45.100 0.077 0.000 0.846 245 G HN 0.314 nan 8.290 nan 0.000 0.627 249 N N 0.633 119.391 118.700 0.097 0.000 2.094 249 N HA -0.217 4.512 4.740 -0.019 0.000 0.191 249 N C 1.552 177.105 175.510 0.072 0.000 1.023 249 N CA 1.441 54.580 53.050 0.149 0.000 0.857 249 N CB 0.018 38.635 38.487 0.217 0.000 1.013 249 N HN 0.509 nan 8.380 nan 0.000 0.426 250 Q N 1.122 120.940 119.800 0.031 0.000 1.993 250 Q HA -0.046 4.282 4.340 -0.019 0.000 0.202 250 Q C 0.795 176.778 176.000 -0.028 0.000 0.984 250 Q CA 1.395 57.189 55.803 -0.016 0.000 0.837 250 Q CB -0.113 28.616 28.738 -0.015 0.000 0.902 250 Q HN 0.307 nan 8.270 nan 0.000 0.423 254 D N 0.597 120.905 120.400 -0.153 0.000 2.117 254 D HA -0.051 4.577 4.640 -0.019 0.000 0.197 254 D C 2.239 178.446 176.300 -0.154 0.000 0.987 254 D CA 1.359 55.259 54.000 -0.168 0.000 0.829 254 D CB 0.190 40.920 40.800 -0.117 0.000 0.961 254 D HN 0.249 nan 8.370 nan 0.000 0.460 255 L N 0.150 121.301 121.223 -0.119 0.000 2.156 255 L HA -0.099 4.229 4.340 -0.019 0.000 0.208 255 L C 2.457 179.251 176.870 -0.127 0.000 1.095 255 L CA 0.350 55.125 54.840 -0.109 0.000 0.770 255 L CB -0.171 41.830 42.059 -0.097 0.000 0.914 255 L HN -0.063 nan 8.230 nan 0.000 0.439 256 V N -0.174 119.643 119.914 -0.160 0.000 2.270 256 V HA -0.253 3.856 4.120 -0.019 0.000 0.245 256 V C 2.631 178.597 176.094 -0.212 0.000 1.043 256 V CA 1.695 63.867 62.300 -0.212 0.000 1.014 256 V CB -0.533 31.084 31.823 -0.343 0.000 0.645 256 V HN 0.390 nan 8.190 nan 0.000 0.447 257 R N 0.015 120.335 120.500 -0.300 0.000 2.083 257 R HA -0.158 4.171 4.340 -0.019 0.000 0.237 257 R C 2.455 178.678 176.300 -0.128 0.000 1.137 257 R CA 1.604 57.474 56.100 -0.382 0.000 0.951 257 R CB -0.704 29.058 30.300 -0.896 0.000 0.851 257 R HN 0.538 nan 8.270 nan 0.000 0.434 258 A N 1.180 123.925 122.820 -0.126 0.000 1.865 258 A HA -0.210 4.099 4.320 -0.019 0.000 0.217 258 A C 2.232 179.822 177.584 0.011 0.000 1.191 258 A CA 2.157 54.173 52.037 -0.035 0.000 0.623 258 A CB -0.726 18.243 19.000 -0.051 0.000 0.826 258 A HN 0.483 nan 8.150 nan 0.000 0.444 259 S N 0.363 116.059 115.700 -0.006 0.000 2.447 259 S HA -0.149 4.310 4.470 -0.019 0.000 0.233 259 S C 2.012 176.658 174.600 0.076 0.000 1.006 259 S CA 1.572 59.795 58.200 0.040 0.000 0.957 259 S CB -0.825 62.394 63.200 0.032 0.000 0.773 259 S HN 0.963 nan 8.310 nan 0.000 0.507 260 S N 2.077 117.818 115.700 0.068 0.000 2.382 260 S HA -0.128 4.331 4.470 -0.019 0.000 0.228 260 S C 1.661 176.321 174.600 0.101 0.000 1.027 260 S CA 2.038 60.295 58.200 0.096 0.000 0.991 260 S CB -1.457 61.824 63.200 0.135 0.000 0.823 260 S HN 1.592 nan 8.310 nan 0.000 0.469 261 T N -2.957 111.664 114.554 0.112 0.000 6.412 261 T HA -0.178 4.161 4.350 -0.019 0.000 0.279 261 T C 0.062 174.799 174.700 0.061 0.000 2.177 261 T CA 1.124 63.276 62.100 0.087 0.000 3.599 261 T CB -2.328 66.577 68.868 0.062 0.000 1.259 261 T HN 0.538 nan 8.240 nan 0.000 1.146 262 K N 1.648 122.087 120.400 0.065 0.000 2.336 262 K HA 0.656 4.965 4.320 -0.019 0.000 0.262 262 K C 0.846 177.294 176.600 -0.253 0.000 0.992 262 K CA -0.102 56.093 56.287 -0.153 0.000 0.927 262 K CB 0.396 32.706 32.500 -0.317 0.000 0.956 262 K HN 0.804 nan 8.250 nan 0.000 0.495 263 I N -3.174 117.156 120.570 -0.399 0.000 3.145 263 I HA 0.373 4.532 4.170 -0.019 0.000 0.313 263 I C -0.287 175.598 176.117 -0.387 0.000 1.122 263 I CA -0.881 60.253 61.300 -0.276 0.000 0.987 263 I CB 1.473 39.409 38.000 -0.107 0.000 1.236 263 I HN 0.513 nan 8.210 nan 0.000 0.453 264 D N 1.300 121.589 120.400 -0.185 0.000 2.705 264 D HA -0.225 4.403 4.640 -0.019 0.000 0.240 264 D C -0.967 175.232 176.300 -0.167 0.000 1.137 264 D CA 0.709 54.631 54.000 -0.131 0.000 0.677 264 D CB -0.945 39.782 40.800 -0.122 0.000 1.049 264 D HN 0.458 nan 8.370 nan 0.000 0.427 265 F N 0.763 120.682 119.950 -0.053 0.000 2.459 265 F HA 0.336 4.852 4.527 -0.019 0.000 0.346 265 F C 1.415 177.177 175.800 -0.063 0.000 1.128 265 F CA 0.059 58.020 58.000 -0.065 0.000 1.268 265 F CB 0.726 39.683 39.000 -0.072 0.000 1.161 265 F HN -0.041 nan 8.300 nan 0.000 0.583 266 D N 3.483 123.965 120.400 0.137 0.000 2.429 266 D HA 0.286 4.914 4.640 -0.019 0.000 0.255 266 D C -2.257 174.058 176.300 0.024 0.000 1.257 266 D CA -1.924 52.105 54.000 0.049 0.000 0.890 266 D CB 1.031 41.834 40.800 0.005 0.000 1.267 266 D HN 0.052 nan 8.370 nan 0.000 0.521 267 P HA 0.030 nan 4.420 nan 0.000 0.245 267 P C 1.248 178.514 177.300 -0.056 0.000 1.212 267 P CA 0.428 63.496 63.100 -0.054 0.000 0.774 267 P CB 0.107 31.747 31.700 -0.101 0.000 0.999 268 T N -3.557 110.980 114.554 -0.028 0.000 2.812 268 T HA -0.100 4.239 4.350 -0.019 0.000 0.264 268 T C 2.088 176.781 174.700 -0.012 0.000 1.042 268 T CA 1.519 63.608 62.100 -0.019 0.000 1.140 268 T CB -1.481 67.381 68.868 -0.011 0.000 0.870 268 T HN 0.008 nan 8.240 nan 0.000 0.445 269 L N 0.715 121.930 121.223 -0.013 0.000 2.013 269 L HA 0.662 4.991 4.340 -0.019 0.000 0.204 269 L C 1.452 178.320 176.870 -0.002 0.000 1.081 269 L CA 0.925 55.761 54.840 -0.006 0.000 0.751 269 L CB -1.332 40.718 42.059 -0.015 0.000 0.901 269 L HN 0.443 nan 8.230 nan 0.000 0.440 270 L N -0.867 120.343 121.223 -0.022 0.000 2.401 270 L HA 0.477 4.805 4.340 -0.019 0.000 0.266 270 L C -1.640 175.179 176.870 -0.084 0.000 0.991 270 L CA -1.690 53.132 54.840 -0.029 0.000 0.818 270 L CB 2.206 44.265 42.059 -0.001 0.000 1.321 270 L HN -0.004 nan 8.230 nan 0.000 0.413 271 P HA -0.108 nan 4.420 nan 0.000 0.218 271 P C 0.500 177.721 177.300 -0.132 0.000 1.146 271 P CA 1.148 64.067 63.100 -0.303 0.000 0.813 271 P CB -0.134 31.135 31.700 -0.718 0.000 0.778 275 S N 0.863 116.428 115.700 -0.226 0.000 2.442 275 S HA 0.380 4.838 4.470 -0.019 0.000 0.297 275 S C -0.463 174.046 174.600 -0.151 0.000 1.131 275 S CA -0.774 57.334 58.200 -0.155 0.000 1.092 275 S CB 0.281 63.415 63.200 -0.111 0.000 0.998 275 S HN 0.537 nan 8.310 nan 0.000 0.478 276 N N 3.641 122.272 118.700 -0.115 0.000 2.504 276 N HA 0.332 5.061 4.740 -0.019 0.000 0.280 276 N C -3.103 172.375 175.510 -0.054 0.000 1.052 276 N CA -1.728 51.270 53.050 -0.087 0.000 0.887 276 N CB 1.580 40.017 38.487 -0.083 0.000 1.323 276 N HN 0.243 nan 8.380 nan 0.000 0.509 277 P HA 0.167 nan 4.420 nan 0.000 0.275 277 P C -0.691 176.604 177.300 -0.009 0.000 1.227 277 P CA -0.328 62.755 63.100 -0.027 0.000 0.781 277 P CB 0.878 32.561 31.700 -0.028 0.000 0.906 278 A N 2.869 125.690 122.820 0.002 0.000 2.498 278 A HA 0.179 4.488 4.320 -0.019 0.000 0.239 278 A C 1.553 179.160 177.584 0.038 0.000 1.068 278 A CA 0.328 52.383 52.037 0.031 0.000 0.766 278 A CB -0.682 18.346 19.000 0.047 0.000 1.003 278 A HN 0.580 nan 8.150 nan 0.000 0.497 279 T N 1.132 115.729 114.554 0.072 0.000 2.701 279 T HA -0.086 4.252 4.350 -0.019 0.000 0.263 279 T C 0.664 175.423 174.700 0.099 0.000 1.040 279 T CA 1.727 63.873 62.100 0.077 0.000 1.147 279 T CB -0.385 68.541 68.868 0.098 0.000 0.865 279 T HN 0.576 nan 8.240 nan 0.000 0.426 280 Y N 2.303 122.612 120.300 0.015 0.000 2.425 280 Y HA 0.138 4.677 4.550 -0.019 0.000 0.331 280 Y C 1.053 176.955 175.900 0.004 0.000 1.157 280 Y CA -0.394 57.712 58.100 0.009 0.000 1.372 280 Y CB 0.471 38.939 38.460 0.014 0.000 1.253 280 Y HN 0.005 nan 8.280 nan 0.000 0.536 281 Q N 4.319 123.716 119.800 -0.672 0.000 2.127 281 Q HA 0.244 4.573 4.340 -0.019 0.000 0.222 281 Q C 0.555 176.205 176.000 -0.582 0.000 0.794 281 Q CA 0.321 55.845 55.803 -0.465 0.000 1.010 281 Q CB 1.173 29.769 28.738 -0.237 0.000 1.170 281 Q HN 0.947 nan 8.270 nan 0.000 0.479 282 G N 0.951 109.055 108.800 -1.160 0.000 2.535 282 G HA2 0.366 4.314 3.960 -0.019 0.000 0.282 282 G HA3 0.366 4.314 3.960 -0.019 0.000 0.282 282 G C -0.160 174.618 174.900 -0.203 0.000 1.350 282 G CA -0.068 44.686 45.100 -0.577 0.000 1.039 282 G HN 0.227 nan 8.290 nan 0.000 0.509 283 K N 0.380 120.789 120.400 0.015 0.000 2.511 283 K HA 0.136 4.445 4.320 -0.019 0.000 0.280 283 K C 0.898 177.601 176.600 0.172 0.000 1.008 283 K CA 0.140 56.468 56.287 0.069 0.000 1.050 283 K CB -0.332 32.203 32.500 0.057 0.000 0.889 283 K HN 0.702 nan 8.250 nan 0.000 0.484 284 R N 2.062 122.631 120.500 0.115 0.000 2.537 284 R HA 0.016 4.344 4.340 -0.019 0.000 0.281 284 R C -0.188 176.164 176.300 0.087 0.000 0.988 284 R CA 0.149 56.340 56.100 0.152 0.000 1.077 284 R CB 0.044 30.430 30.300 0.142 0.000 0.932 284 R HN 0.645 nan 8.270 nan 0.000 0.409 285 K N 2.127 122.577 120.400 0.082 0.000 2.087 285 K HA 0.165 4.473 4.320 -0.019 0.000 0.255 285 K C 0.111 176.648 176.600 -0.105 0.000 0.988 285 K CA -0.809 55.437 56.287 -0.069 0.000 0.915 285 K CB 0.708 33.105 32.500 -0.172 0.000 1.043 285 K HN 0.456 nan 8.250 nan 0.000 0.457 286 N N 1.373 119.886 118.700 -0.312 0.000 2.453 286 N HA 0.066 4.794 4.740 -0.019 0.000 0.253 286 N C -0.805 174.452 175.510 -0.421 0.000 1.252 286 N CA -0.129 52.585 53.050 -0.561 0.000 0.917 286 N CB 0.399 38.154 38.487 -1.219 0.000 1.117 286 N HN 0.237 nan 8.380 nan 0.000 0.442 287 L N 1.494 122.534 121.223 -0.306 0.000 2.372 287 L HA 0.420 4.749 4.340 -0.019 0.000 0.274 287 L C -1.316 175.499 176.870 -0.092 0.000 0.988 287 L CA -0.620 54.130 54.840 -0.149 0.000 0.833 287 L CB 1.586 43.662 42.059 0.028 0.000 1.236 287 L HN 0.176 nan 8.230 nan 0.000 0.410 288 V N 6.872 126.635 119.914 -0.251 0.000 2.378 288 V HA 0.476 4.585 4.120 -0.019 0.000 0.288 288 V C 0.024 176.166 176.094 0.079 0.000 1.016 288 V CA -0.355 61.853 62.300 -0.153 0.000 0.840 288 V CB 1.579 33.166 31.823 -0.393 0.000 0.994 288 V HN 0.604 nan 8.190 nan 0.000 0.431 289 I N 6.288 126.953 120.570 0.158 0.000 2.312 289 I HA 0.381 4.540 4.170 -0.019 0.000 0.290 289 I C -0.412 175.836 176.117 0.219 0.000 1.008 289 I CA -0.311 61.113 61.300 0.207 0.000 1.226 289 I CB 1.300 39.447 38.000 0.246 0.000 1.371 289 I HN 0.385 nan 8.210 nan 0.000 0.468 290 L N 7.555 128.918 121.223 0.235 0.000 2.360 290 L HA 0.346 4.674 4.340 -0.019 0.000 0.265 290 L C -0.428 176.595 176.870 0.255 0.000 1.066 290 L CA -0.617 54.370 54.840 0.246 0.000 0.929 290 L CB 0.786 42.974 42.059 0.214 0.000 1.306 290 L HN 0.449 nan 8.230 nan 0.000 0.434 291 L N 3.526 124.918 121.223 0.281 0.000 2.360 291 L HA 0.213 4.542 4.340 -0.019 0.000 0.276 291 L C -0.016 177.093 176.870 0.398 0.000 1.121 291 L CA 0.403 55.410 54.840 0.279 0.000 0.845 291 L CB 0.594 42.744 42.059 0.151 0.000 1.143 291 L HN 0.427 nan 8.230 nan 0.000 0.452 292 Q N 3.878 123.840 119.800 0.271 0.000 2.400 292 Q HA 0.183 4.511 4.340 -0.019 0.000 0.255 292 Q C -0.560 175.535 176.000 0.158 0.000 1.008 292 Q CA -0.654 55.269 55.803 0.200 0.000 0.841 292 Q CB 1.249 30.061 28.738 0.123 0.000 1.220 292 Q HN 0.553 nan 8.270 nan 0.000 0.474 293 E N 1.284 121.572 120.200 0.147 0.000 2.606 293 E HA -0.056 4.283 4.350 -0.019 0.000 0.248 293 E C -0.209 176.277 176.600 -0.189 0.000 1.005 293 E CA 0.621 57.009 56.400 -0.019 0.000 0.946 293 E CB 0.095 29.629 29.700 -0.277 0.000 0.928 293 E HN 0.611 nan 8.360 nan 0.000 0.494 294 S N 1.982 117.471 115.700 -0.352 0.000 3.445 294 S HA -0.250 4.209 4.470 -0.019 0.000 0.319 294 S C 0.221 174.772 174.600 -0.081 0.000 1.209 294 S CA 0.695 58.721 58.200 -0.291 0.000 0.934 294 S CB -1.389 61.714 63.200 -0.163 0.000 0.999 294 S HN 0.575 nan 8.310 nan 0.000 0.582 295 L N 2.672 123.857 121.223 -0.063 0.000 2.382 295 L HA 0.469 4.797 4.340 -0.019 0.000 0.259 295 L C 1.027 177.961 176.870 0.107 0.000 1.291 295 L CA 0.413 55.280 54.840 0.045 0.000 1.176 295 L CB -0.666 41.404 42.059 0.018 0.000 1.373 295 L HN 0.263 nan 8.230 nan 0.000 0.426 296 G N 1.415 110.365 108.800 0.251 0.000 2.606 296 G HA2 0.360 4.309 3.960 -0.019 0.000 0.252 296 G HA3 0.360 4.309 3.960 -0.019 0.000 0.252 296 G C 0.928 175.791 174.900 -0.062 0.000 1.206 296 G CA -0.032 45.103 45.100 0.058 0.000 0.861 296 G HN 0.761 nan 8.290 nan 0.000 0.561 297 A N 0.221 122.904 122.820 -0.228 0.000 2.019 297 A HA -0.116 4.193 4.320 -0.019 0.000 0.219 297 A C 2.296 179.714 177.584 -0.276 0.000 1.164 297 A CA 1.922 53.766 52.037 -0.322 0.000 0.644 297 A CB -0.491 18.103 19.000 -0.676 0.000 0.805 297 A HN 0.846 nan 8.150 nan 0.000 0.449 298 Q N -1.613 117.953 119.800 -0.390 0.000 2.297 298 Q HA -0.143 4.185 4.340 -0.019 0.000 0.208 298 Q C 0.787 176.475 176.000 -0.520 0.000 0.981 298 Q CA 1.610 57.110 55.803 -0.504 0.000 0.876 298 Q CB -0.492 27.835 28.738 -0.685 0.000 0.921 298 Q HN 0.595 nan 8.270 nan 0.000 0.446 299 F N 0.661 120.539 119.950 -0.119 0.000 2.664 299 F HA 0.296 4.813 4.527 -0.018 0.000 0.303 299 F C -0.064 175.658 175.800 -0.129 0.000 1.092 299 F CA -0.550 57.367 58.000 -0.139 0.000 1.305 299 F CB 0.907 39.827 39.000 -0.134 0.000 1.054 299 F HN -0.182 nan 8.300 nan 0.000 0.565 300 V N 0.455 120.367 119.914 -0.005 0.000 2.334 300 V HA 0.406 4.515 4.120 -0.019 0.000 0.281 300 V C 1.298 177.371 176.094 -0.036 0.000 1.016 300 V CA -0.513 61.774 62.300 -0.021 0.000 0.832 300 V CB 0.730 32.526 31.823 -0.046 0.000 0.999 300 V HN 0.378 nan 8.190 nan 0.000 0.439 301 G N 3.664 112.451 108.800 -0.021 0.000 2.491 301 G HA2 -0.259 3.690 3.960 -0.019 0.000 0.218 301 G HA3 -0.259 3.690 3.960 -0.019 0.000 0.218 301 G C 1.672 176.565 174.900 -0.011 0.000 1.180 301 G CA 1.359 46.450 45.100 -0.014 0.000 0.774 301 G HN 0.833 nan 8.290 nan 0.000 0.562 302 S N -0.153 115.541 115.700 -0.010 0.000 2.469 302 S HA 0.076 4.535 4.470 -0.019 0.000 0.238 302 S C 1.648 176.247 174.600 -0.002 0.000 0.998 302 S CA 0.772 58.970 58.200 -0.004 0.000 0.957 302 S CB -0.061 63.138 63.200 -0.003 0.000 0.764 302 S HN 0.075 nan 8.310 nan 0.000 0.514 303 L N 1.067 122.279 121.223 -0.019 0.000 2.818 303 L HA 0.504 4.833 4.340 -0.019 0.000 0.243 303 L C 1.715 178.582 176.870 -0.004 0.000 1.185 303 L CA 0.644 55.473 54.840 -0.018 0.000 0.988 303 L CB -0.069 41.932 42.059 -0.096 0.000 1.292 303 L HN 0.500 nan 8.230 nan 0.000 0.519 304 G N -1.618 107.179 108.800 -0.006 0.000 2.234 304 G HA2 -0.252 3.697 3.960 -0.019 0.000 0.235 304 G HA3 -0.252 3.697 3.960 -0.019 0.000 0.235 304 G C 0.833 175.718 174.900 -0.024 0.000 0.997 304 G CA -0.035 45.064 45.100 -0.002 0.000 0.623 304 G HN 0.605 nan 8.290 nan 0.000 0.514 305 G N -0.125 108.643 108.800 -0.054 0.000 2.485 305 G HA2 0.552 4.500 3.960 -0.019 0.000 0.260 305 G HA3 0.552 4.500 3.960 -0.019 0.000 0.260 305 G C 0.542 175.402 174.900 -0.066 0.000 1.459 305 G CA -0.420 44.629 45.100 -0.086 0.000 1.060 305 G HN 0.783 nan 8.290 nan 0.000 0.546 306 L N 1.452 122.618 121.223 -0.095 0.000 2.456 306 L HA 0.191 4.519 4.340 -0.019 0.000 0.272 306 L C -1.521 175.289 176.870 -0.099 0.000 1.189 306 L CA -1.232 53.540 54.840 -0.113 0.000 0.846 306 L CB 0.796 42.717 42.059 -0.231 0.000 1.111 306 L HN 0.311 nan 8.230 nan 0.000 0.475 307 P HA 0.012 nan 4.420 nan 0.000 0.235 307 P C 0.118 177.396 177.300 -0.036 0.000 1.765 307 P CA 0.043 63.141 63.100 -0.003 0.000 1.034 307 P CB 0.438 32.186 31.700 0.079 0.000 1.984 308 L N 1.595 122.774 121.223 -0.073 0.000 2.731 308 L HA 0.168 4.497 4.340 -0.019 0.000 0.240 308 L C 1.211 178.058 176.870 -0.039 0.000 1.120 308 L CA 1.083 55.870 54.840 -0.087 0.000 0.913 308 L CB -0.224 41.761 42.059 -0.124 0.000 1.213 308 L HN 0.166 nan 8.230 nan 0.000 0.515 309 T N -4.294 110.250 114.554 -0.016 0.000 3.624 309 T HA 0.303 4.642 4.350 -0.019 0.000 0.244 309 T C -1.890 172.809 174.700 -0.001 0.000 1.063 309 T CA -1.176 60.920 62.100 -0.007 0.000 1.252 309 T CB 0.467 69.334 68.868 -0.002 0.000 1.021 309 T HN -0.095 nan 8.240 nan 0.000 0.590 310 P HA -0.087 nan 4.420 nan 0.000 0.217 310 P C 1.272 178.571 177.300 -0.001 0.000 1.150 310 P CA 0.985 64.091 63.100 0.008 0.000 0.832 310 P CB 0.205 31.918 31.700 0.022 0.000 0.787 311 N N -0.084 118.616 118.700 0.000 0.000 2.084 311 N HA -0.120 4.609 4.740 -0.019 0.000 0.190 311 N C 1.862 177.351 175.510 -0.036 0.000 1.030 311 N CA 0.814 53.854 53.050 -0.016 0.000 0.849 311 N CB -0.983 37.496 38.487 -0.013 0.000 1.012 311 N HN 0.103 nan 8.380 nan 0.000 0.423 312 L N 2.006 123.217 121.223 -0.021 0.000 2.056 312 L HA -0.114 4.215 4.340 -0.019 0.000 0.207 312 L C 1.391 178.239 176.870 -0.037 0.000 1.078 312 L CA 1.779 56.602 54.840 -0.029 0.000 0.749 312 L CB -0.720 41.340 42.059 0.001 0.000 0.901 312 L HN -0.036 nan 8.230 nan 0.000 0.433 313 D N -0.455 119.931 120.400 -0.022 0.000 2.133 313 D HA -0.245 4.383 4.640 -0.019 0.000 0.195 313 D C 2.108 178.391 176.300 -0.027 0.000 0.997 313 D CA 1.482 55.471 54.000 -0.018 0.000 0.840 313 D CB 0.014 40.808 40.800 -0.010 0.000 0.947 313 D HN 0.436 nan 8.370 nan 0.000 0.452 314 E N -0.070 120.108 120.200 -0.037 0.000 2.047 314 E HA -0.028 4.311 4.350 -0.019 0.000 0.191 314 E C 0.831 177.389 176.600 -0.069 0.000 0.987 314 E CA 0.373 56.746 56.400 -0.045 0.000 0.799 314 E CB -0.098 29.575 29.700 -0.046 0.000 0.752 314 E HN 0.182 nan 8.360 nan 0.000 0.449 318 E N 1.049 121.243 120.200 -0.011 0.000 2.502 318 E HA 0.290 4.629 4.350 -0.019 0.000 0.194 318 E C 0.800 177.424 176.600 0.040 0.000 1.062 318 E CA 0.694 57.097 56.400 0.006 0.000 0.867 318 E CB 0.614 30.305 29.700 -0.015 0.000 0.888 318 E HN 0.288 nan 8.360 nan 0.000 0.510 319 G N 0.162 108.990 108.800 0.048 0.000 2.846 319 G HA2 0.134 4.083 3.960 -0.019 0.000 0.299 319 G HA3 0.134 4.083 3.960 -0.019 0.000 0.299 319 G C -2.043 172.944 174.900 0.144 0.000 1.242 319 G CA -0.887 44.274 45.100 0.102 0.000 0.800 319 G HN 0.098 nan 8.290 nan 0.000 0.538 320 W N 2.847 124.121 121.300 -0.043 0.000 2.422 320 W HA 0.556 5.205 4.660 -0.019 0.000 0.349 320 W C 0.152 176.560 176.519 -0.184 0.000 1.062 320 W CA -1.217 56.038 57.345 -0.149 0.000 1.497 320 W CB 0.115 29.498 29.460 -0.128 0.000 1.407 320 W HN 0.499 nan 8.180 nan 0.000 0.393 321 Q N 5.122 124.968 119.800 0.077 0.000 2.271 321 Q HA 0.366 4.695 4.340 -0.019 0.000 0.258 321 Q C -1.631 174.305 176.000 -0.106 0.000 0.936 321 Q CA -0.488 55.329 55.803 0.023 0.000 0.909 321 Q CB 0.871 29.637 28.738 0.047 0.000 1.253 321 Q HN 0.268 nan 8.270 nan 0.000 0.440 322 F N 2.238 122.197 119.950 0.015 0.000 2.388 322 F HA 0.220 4.735 4.527 -0.019 0.000 0.358 322 F C 1.231 177.055 175.800 0.040 0.000 1.122 322 F CA -0.546 57.464 58.000 0.017 0.000 1.056 322 F CB 1.962 40.920 39.000 -0.069 0.000 1.155 322 F HN 0.703 nan 8.300 nan 0.000 0.461 323 T N -1.163 113.517 114.554 0.210 0.000 3.060 323 T HA 0.214 4.553 4.350 -0.019 0.000 0.249 323 T C 0.541 175.405 174.700 0.273 0.000 1.079 323 T CA 0.185 62.403 62.100 0.197 0.000 1.013 323 T CB 0.133 69.083 68.868 0.136 0.000 0.975 323 T HN 0.372 nan 8.240 nan 0.000 0.518 327 A N 0.671 123.671 122.820 0.300 0.000 2.445 327 A HA 0.421 4.729 4.320 -0.019 0.000 0.242 327 A C 1.229 179.009 177.584 0.328 0.000 1.075 327 A CA 0.397 52.600 52.037 0.276 0.000 0.777 327 A CB 0.171 19.337 19.000 0.277 0.000 1.013 327 A HN 1.010 nan 8.150 nan 0.000 0.493 328 T N -0.233 114.449 114.554 0.214 0.000 3.055 328 T HA 0.377 4.716 4.350 -0.019 0.000 0.265 328 T C 0.854 175.699 174.700 0.242 0.000 1.111 328 T CA 0.805 62.992 62.100 0.144 0.000 1.118 328 T CB -0.162 68.769 68.868 0.104 0.000 0.909 328 T HN 1.227 nan 8.240 nan 0.000 0.501 329 G N 0.343 109.345 108.800 0.337 0.000 3.022 329 G HA2 0.483 4.432 3.960 -0.019 0.000 0.284 329 G HA3 0.483 4.432 3.960 -0.019 0.000 0.284 329 G C 0.313 175.325 174.900 0.186 0.000 1.375 329 G CA 0.035 45.327 45.100 0.321 0.000 0.902 329 G HN 0.190 nan 8.290 nan 0.000 0.538 330 T N -2.697 111.841 114.554 -0.027 0.000 3.003 330 T HA 0.372 4.711 4.350 -0.019 0.000 0.261 330 T C 0.751 175.086 174.700 -0.608 0.000 1.003 330 T CA -0.112 61.817 62.100 -0.286 0.000 0.917 330 T CB 0.214 68.909 68.868 -0.289 0.000 1.084 330 T HN 0.353 nan 8.240 nan 0.000 0.522 331 R N 0.550 120.810 120.500 -0.401 0.000 2.778 331 R HA 0.658 4.986 4.340 -0.019 0.000 0.277 331 R C 0.837 177.078 176.300 -0.099 0.000 0.977 331 R CA -0.502 55.363 56.100 -0.391 0.000 0.950 331 R CB 1.465 31.656 30.300 -0.181 0.000 1.165 331 R HN -0.043 nan 8.270 nan 0.000 0.474 332 S N 0.693 116.466 115.700 0.123 0.000 2.365 332 S HA -0.179 4.280 4.470 -0.019 0.000 0.225 332 S C 1.995 176.656 174.600 0.100 0.000 1.039 332 S CA 1.857 60.275 58.200 0.363 0.000 1.033 332 S CB -0.258 63.284 63.200 0.571 0.000 0.887 332 S HN 0.615 nan 8.310 nan 0.000 0.447 333 V N 0.958 120.863 119.914 -0.015 0.000 2.594 333 V HA -0.088 4.021 4.120 -0.019 0.000 0.253 333 V C 2.145 178.167 176.094 -0.121 0.000 1.069 333 V CA 2.020 64.234 62.300 -0.144 0.000 1.082 333 V CB -0.823 30.854 31.823 -0.245 0.000 0.680 333 V HN 0.312 nan 8.190 nan 0.000 0.469 334 R N 1.336 121.805 120.500 -0.053 0.000 2.115 334 R HA 0.063 4.392 4.340 -0.019 0.000 0.226 334 R C 2.324 178.652 176.300 0.047 0.000 1.100 334 R CA 1.456 57.552 56.100 -0.007 0.000 0.980 334 R CB -0.845 29.463 30.300 0.014 0.000 0.875 334 R HN 0.557 nan 8.270 nan 0.000 0.445 335 G N 0.685 109.528 108.800 0.072 0.000 2.408 335 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.217 335 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.217 335 G C 1.384 176.291 174.900 0.011 0.000 1.150 335 G CA 0.799 45.940 45.100 0.068 0.000 0.776 335 G HN 0.271 nan 8.290 nan 0.000 0.542 336 I N 0.511 121.048 120.570 -0.055 0.000 2.202 336 I HA -0.131 4.028 4.170 -0.019 0.000 0.242 336 I C 2.609 178.784 176.117 0.096 0.000 1.091 336 I CA 1.455 62.743 61.300 -0.020 0.000 1.368 336 I CB -0.263 37.685 38.000 -0.087 0.000 1.058 336 I HN 0.313 nan 8.210 nan 0.000 0.410 337 E N 1.677 121.898 120.200 0.036 0.000 2.065 337 E HA -0.323 4.016 4.350 -0.019 0.000 0.201 337 E C 2.241 178.979 176.600 0.230 0.000 1.016 337 E CA 1.883 58.353 56.400 0.116 0.000 0.818 337 E CB -0.119 29.613 29.700 0.053 0.000 0.749 337 E HN 0.485 nan 8.360 nan 0.000 0.453 338 A N 0.668 123.592 122.820 0.173 0.000 1.902 338 A HA -0.139 4.169 4.320 -0.019 0.000 0.217 338 A C 2.385 180.081 177.584 0.187 0.000 1.181 338 A CA 1.943 54.089 52.037 0.182 0.000 0.623 338 A CB -0.652 18.426 19.000 0.130 0.000 0.818 338 A HN 0.397 nan 8.150 nan 0.000 0.443 339 V N -2.817 117.196 119.914 0.166 0.000 3.506 339 V HA 0.030 4.138 4.120 -0.019 0.000 0.263 339 V C 1.877 178.102 176.094 0.219 0.000 1.203 339 V CA 1.822 64.219 62.300 0.161 0.000 1.133 339 V CB -0.820 31.081 31.823 0.129 0.000 0.802 339 V HN 0.628 nan 8.190 nan 0.000 0.459 340 T N -2.314 112.411 114.554 0.285 0.000 3.015 340 T HA 0.041 4.380 4.350 -0.019 0.000 0.250 340 T C 1.610 176.497 174.700 0.312 0.000 1.057 340 T CA 1.234 63.536 62.100 0.336 0.000 1.066 340 T CB 0.170 69.335 68.868 0.494 0.000 0.959 340 T HN 0.667 nan 8.240 nan 0.000 0.488 341 T N -2.765 112.041 114.554 0.421 0.000 2.964 341 T HA 0.474 4.813 4.350 -0.019 0.000 0.250 341 T C 1.958 177.085 174.700 0.711 0.000 0.982 341 T CA 0.950 63.416 62.100 0.610 0.000 0.959 341 T CB -0.171 69.180 68.868 0.804 0.000 1.141 341 T HN 0.983 nan 8.240 nan 0.000 0.494 342 G N 1.348 110.450 108.800 0.503 0.000 2.162 342 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.260 342 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.260 342 G C -0.153 175.028 174.900 0.468 0.000 0.976 342 G CA 0.126 45.485 45.100 0.431 0.000 0.655 342 G HN 0.660 nan 8.290 nan 0.000 0.533 343 F N 2.672 122.786 119.950 0.274 0.000 2.456 343 F HA 0.555 5.070 4.527 -0.019 0.000 0.358 343 F C -1.283 174.578 175.800 0.102 0.000 1.095 343 F CA -2.386 55.627 58.000 0.020 0.000 1.216 343 F CB 0.932 39.916 39.000 -0.026 0.000 1.125 343 F HN -0.016 nan 8.300 nan 0.000 0.549 344 P HA 0.238 nan 4.420 nan 0.000 0.275 344 P C -2.711 174.434 177.300 -0.258 0.000 1.266 344 P CA -1.118 61.894 63.100 -0.147 0.000 0.793 344 P CB -0.000 31.688 31.700 -0.020 0.000 1.074 345 P HA 0.211 nan 4.420 nan 0.000 0.281 345 P C -0.806 176.492 177.300 -0.003 0.000 1.264 345 P CA -0.211 62.899 63.100 0.016 0.000 0.824 345 P CB 0.978 32.758 31.700 0.133 0.000 1.092 346 S N -0.548 115.154 115.700 0.003 0.000 2.697 346 S HA 0.594 5.053 4.470 -0.019 0.000 0.289 346 S C -2.378 172.233 174.600 0.019 0.000 1.149 346 S CA -1.526 56.681 58.200 0.010 0.000 0.850 346 S CB 1.111 64.290 63.200 -0.036 0.000 1.151 346 S HN 0.112 nan 8.310 nan 0.000 0.491 347 P HA 0.191 nan 4.420 nan 0.000 0.237 347 P C 0.157 177.389 177.300 -0.114 0.000 1.178 347 P CA 0.573 63.589 63.100 -0.139 0.000 0.766 347 P CB -0.027 31.444 31.700 -0.381 0.000 0.876 348 S N -0.511 115.144 115.700 -0.075 0.000 2.686 348 S HA 0.329 4.788 4.470 -0.019 0.000 0.270 348 S C 0.566 175.095 174.600 -0.119 0.000 1.194 348 S CA -0.682 57.461 58.200 -0.096 0.000 0.990 348 S CB 0.500 63.622 63.200 -0.131 0.000 1.029 348 S HN -0.039 nan 8.310 nan 0.000 0.560 349 R N 0.609 121.021 120.500 -0.146 0.000 2.641 349 R HA 0.427 4.756 4.340 -0.019 0.000 0.269 349 R C 0.387 176.573 176.300 -0.191 0.000 1.074 349 R CA -0.283 55.721 56.100 -0.160 0.000 1.133 349 R CB 0.105 30.303 30.300 -0.170 0.000 1.029 349 R HN 0.689 nan 8.270 nan 0.000 0.488 350 A N 1.428 124.143 122.820 -0.175 0.000 2.583 350 A HA -0.021 4.288 4.320 -0.019 0.000 0.231 350 A C 1.499 178.889 177.584 -0.323 0.000 1.065 350 A CA 0.157 52.077 52.037 -0.194 0.000 0.760 350 A CB 0.136 19.024 19.000 -0.188 0.000 1.001 350 A HN 0.812 nan 8.150 nan 0.000 0.509 351 V N 1.405 121.098 119.914 -0.369 0.000 3.026 351 V HA -0.120 3.988 4.120 -0.019 0.000 0.265 351 V C 1.711 177.354 176.094 -0.751 0.000 1.121 351 V CA 1.999 63.968 62.300 -0.552 0.000 1.142 351 V CB -1.301 30.054 31.823 -0.780 0.000 0.730 351 V HN 0.565 nan 8.190 nan 0.000 0.503 352 V N 0.462 119.807 119.914 -0.948 0.000 2.594 352 V HA -0.172 3.937 4.120 -0.019 0.000 0.253 352 V C 2.470 178.214 176.094 -0.584 0.000 1.069 352 V CA 2.420 63.992 62.300 -1.213 0.000 1.082 352 V CB -0.863 30.397 31.823 -0.938 0.000 0.680 352 V HN 0.630 nan 8.190 nan 0.000 0.469 353 K N -0.769 119.379 120.400 -0.420 0.000 2.374 353 K HA 0.345 4.654 4.320 -0.019 0.000 0.202 353 K C 0.050 176.529 176.600 -0.202 0.000 1.040 353 K CA -0.111 56.015 56.287 -0.269 0.000 1.085 353 K CB 0.503 32.857 32.500 -0.243 0.000 0.873 353 K HN 0.342 nan 8.250 nan 0.000 0.539 354 L N 0.988 122.075 121.223 -0.226 0.000 2.343 354 L HA 0.142 4.471 4.340 -0.019 0.000 0.275 354 L C 1.628 178.503 176.870 0.007 0.000 1.056 354 L CA -0.347 54.405 54.840 -0.147 0.000 0.804 354 L CB 1.680 43.523 42.059 -0.361 0.000 1.203 354 L HN 0.092 nan 8.230 nan 0.000 0.440 355 S N 0.935 116.684 115.700 0.081 0.000 2.387 355 S HA -0.118 4.341 4.470 -0.019 0.000 0.226 355 S C 1.496 176.157 174.600 0.101 0.000 1.026 355 S CA 0.641 58.888 58.200 0.077 0.000 0.972 355 S CB -0.150 63.084 63.200 0.057 0.000 0.814 355 S HN 0.634 nan 8.310 nan 0.000 0.477 356 K N 1.694 122.189 120.400 0.158 0.000 2.288 356 K HA 0.060 4.368 4.320 -0.019 0.000 0.201 356 K C 1.680 178.351 176.600 0.119 0.000 1.048 356 K CA 1.237 57.556 56.287 0.052 0.000 0.956 356 K CB -0.173 32.185 32.500 -0.236 0.000 0.746 356 K HN 0.589 nan 8.250 nan 0.000 0.461 357 S N 0.696 116.488 115.700 0.154 0.000 2.634 357 S HA 0.083 4.541 4.470 -0.019 0.000 0.221 357 S C 1.228 175.929 174.600 0.168 0.000 0.952 357 S CA -0.167 58.056 58.200 0.039 0.000 0.930 357 S CB 0.243 63.152 63.200 -0.485 0.000 0.780 357 S HN 0.129 nan 8.310 nan 0.000 0.498 358 Q N 1.428 121.315 119.800 0.144 0.000 2.378 358 Q HA 0.179 4.508 4.340 -0.019 0.000 0.205 358 Q C 0.631 176.669 176.000 0.065 0.000 0.954 358 Q CA 0.727 56.609 55.803 0.132 0.000 0.901 358 Q CB 0.053 28.847 28.738 0.094 0.000 0.981 358 Q HN 0.574 nan 8.270 nan 0.000 0.483 359 T N -2.155 112.448 114.554 0.080 0.000 2.956 359 T HA 0.461 4.800 4.350 -0.019 0.000 0.312 359 T C 0.133 174.891 174.700 0.096 0.000 1.151 359 T CA 0.207 62.343 62.100 0.059 0.000 1.024 359 T CB 1.304 70.202 68.868 0.049 0.000 1.140 359 T HN 0.318 nan 8.240 nan 0.000 0.473 360 G N 2.816 111.658 108.800 0.070 0.000 2.296 360 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.282 360 G HA3 -0.242 3.706 3.960 -0.019 0.000 0.282 360 G C -0.032 174.956 174.900 0.146 0.000 1.014 360 G CA 0.604 45.751 45.100 0.078 0.000 0.812 360 G HN 0.761 nan 8.290 nan 0.000 0.508 361 F N -0.291 119.674 119.950 0.025 0.000 2.382 361 F HA 0.646 5.161 4.527 -0.019 0.000 0.331 361 F C 0.700 176.559 175.800 0.098 0.000 1.121 361 F CA -1.716 56.344 58.000 0.101 0.000 1.183 361 F CB 0.473 39.567 39.000 0.157 0.000 1.207 361 F HN 0.122 nan 8.300 nan 0.000 0.555 362 F N 4.417 124.142 119.950 -0.376 0.000 2.543 362 F HA 0.344 4.860 4.527 -0.019 0.000 0.375 362 F C 0.114 175.965 175.800 0.085 0.000 1.075 362 F CA 0.194 58.058 58.000 -0.226 0.000 1.225 362 F CB 0.032 38.722 39.000 -0.517 0.000 1.099 362 F HN 0.517 nan 8.300 nan 0.000 0.561 363 T N 3.962 117.950 114.554 -0.944 0.000 2.903 363 T HA 0.374 4.712 4.350 -0.019 0.000 0.299 363 T C 0.967 175.051 174.700 -1.026 0.000 1.093 363 T CA -0.416 61.288 62.100 -0.660 0.000 1.002 363 T CB 1.195 69.989 68.868 -0.123 0.000 1.127 363 T HN 0.700 nan 8.240 nan 0.000 0.488 364 I N 0.136 120.336 120.570 -0.616 0.000 2.756 364 I HA 0.204 4.362 4.170 -0.019 0.000 0.262 364 I C 2.422 178.174 176.117 -0.608 0.000 1.225 364 I CA 0.872 61.838 61.300 -0.558 0.000 1.472 364 I CB -0.713 36.998 38.000 -0.482 0.000 1.094 364 I HN 0.698 nan 8.210 nan 0.000 0.454 365 A N 1.802 124.339 122.820 -0.472 0.000 1.865 365 A HA -0.298 4.011 4.320 -0.019 0.000 0.217 365 A C 2.291 179.659 177.584 -0.360 0.000 1.191 365 A CA 2.236 54.004 52.037 -0.449 0.000 0.623 365 A CB -1.028 17.527 19.000 -0.742 0.000 0.826 365 A HN 0.646 nan 8.150 nan 0.000 0.444 366 D N -0.546 119.666 120.400 -0.314 0.000 2.144 366 D HA -0.140 4.489 4.640 -0.019 0.000 0.200 366 D C 1.895 178.071 176.300 -0.207 0.000 0.978 366 D CA 1.514 55.382 54.000 -0.221 0.000 0.833 366 D CB -0.074 40.610 40.800 -0.192 0.000 0.961 366 D HN 0.273 nan 8.370 nan 0.000 0.470 367 L N 1.014 122.063 121.223 -0.289 0.000 1.994 367 L HA -0.110 4.218 4.340 -0.019 0.000 0.208 367 L C 2.470 179.220 176.870 -0.201 0.000 1.071 367 L CA 1.431 56.153 54.840 -0.198 0.000 0.745 367 L CB -0.829 41.127 42.059 -0.171 0.000 0.892 367 L HN 0.065 nan 8.230 nan 0.000 0.431 368 L N -0.280 120.746 121.223 -0.328 0.000 2.083 368 L HA -0.215 4.114 4.340 -0.019 0.000 0.209 368 L C 2.969 179.789 176.870 -0.083 0.000 1.083 368 L CA 1.717 56.318 54.840 -0.397 0.000 0.752 368 L CB -1.125 40.466 42.059 -0.779 0.000 0.899 368 L HN 0.359 nan 8.230 nan 0.000 0.433 369 K N 0.623 120.978 120.400 -0.076 0.000 2.002 369 K HA -0.262 4.047 4.320 -0.019 0.000 0.209 369 K C 1.929 178.540 176.600 0.018 0.000 1.048 369 K CA 1.909 58.197 56.287 0.000 0.000 0.930 369 K CB -1.121 31.346 32.500 -0.056 0.000 0.714 369 K HN 0.460 nan 8.250 nan 0.000 0.438 370 E N 0.165 120.353 120.200 -0.020 0.000 2.171 370 E HA -0.213 4.126 4.350 -0.019 0.000 0.197 370 E C 1.960 178.575 176.600 0.024 0.000 0.997 370 E CA 1.273 57.670 56.400 -0.004 0.000 0.810 370 E CB 0.091 29.779 29.700 -0.021 0.000 0.738 370 E HN 0.534 nan 8.360 nan 0.000 0.467 371 Q N -0.940 118.883 119.800 0.039 0.000 2.415 371 Q HA 0.092 4.421 4.340 -0.019 0.000 0.206 371 Q C 0.866 176.966 176.000 0.168 0.000 0.946 371 Q CA 0.822 56.678 55.803 0.089 0.000 0.951 371 Q CB 1.060 29.843 28.738 0.075 0.000 1.026 371 Q HN 0.483 nan 8.270 nan 0.000 0.510 372 G N -0.052 108.840 108.800 0.153 0.000 2.144 372 G HA2 -0.260 3.688 3.960 -0.019 0.000 0.218 372 G HA3 -0.260 3.688 3.960 -0.019 0.000 0.218 372 G C -0.387 174.604 174.900 0.152 0.000 0.988 372 G CA -0.389 44.786 45.100 0.126 0.000 0.659 372 G HN 0.254 nan 8.290 nan 0.000 0.522 373 Y N 0.364 120.685 120.300 0.036 0.000 2.301 373 Y HA 0.584 5.123 4.550 -0.019 0.000 0.325 373 Y C 0.956 176.928 175.900 0.119 0.000 1.203 373 Y CA -0.648 57.500 58.100 0.080 0.000 1.255 373 Y CB 0.762 39.254 38.460 0.053 0.000 1.232 373 Y HN 0.334 nan 8.280 nan 0.000 0.501 374 H N 1.157 120.366 119.070 0.233 0.000 2.610 374 H HA 0.396 4.940 4.556 -0.019 0.000 0.336 374 H C -0.549 174.933 175.328 0.258 0.000 1.087 374 H CA -0.297 55.873 56.048 0.205 0.000 1.405 374 H CB 0.621 30.489 29.762 0.175 0.000 1.460 374 H HN 0.673 nan 8.280 nan 0.000 0.538 375 T N 2.890 117.308 114.554 -0.227 0.000 2.841 375 T HA 0.488 4.827 4.350 -0.019 0.000 0.283 375 T C -0.767 173.881 174.700 -0.086 0.000 1.000 375 T CA -1.095 60.945 62.100 -0.100 0.000 0.977 375 T CB 1.813 70.554 68.868 -0.212 0.000 0.979 375 T HN 0.794 nan 8.240 nan 0.000 0.446 376 Q N 1.835 121.688 119.800 0.087 0.000 2.511 376 Q HA 0.759 5.088 4.340 -0.019 0.000 0.289 376 Q C -1.912 174.337 176.000 0.414 0.000 1.021 376 Q CA -1.255 54.736 55.803 0.314 0.000 0.785 376 Q CB 1.998 30.912 28.738 0.294 0.000 1.472 376 Q HN 0.604 nan 8.270 nan 0.000 0.411 377 F N 1.872 121.918 119.950 0.161 0.000 2.518 377 F HA 0.632 5.148 4.527 -0.018 0.000 0.323 377 F C -1.787 174.065 175.800 0.087 0.000 1.129 377 F CA -1.292 56.694 58.000 -0.024 0.000 0.920 377 F CB 1.261 40.045 39.000 -0.360 0.000 1.160 377 F HN 0.588 nan 8.300 nan 0.000 0.440 378 I N 7.273 127.650 120.570 -0.322 0.000 2.378 378 I HA 0.328 4.486 4.170 -0.019 0.000 0.291 378 I C -1.489 174.352 176.117 -0.460 0.000 0.992 378 I CA -0.951 60.161 61.300 -0.313 0.000 1.154 378 I CB 1.539 39.473 38.000 -0.111 0.000 1.315 378 I HN 0.553 nan 8.210 nan 0.000 0.448 379 Y N 3.597 123.584 120.300 -0.523 0.000 2.553 379 Y HA 0.570 5.110 4.550 -0.017 0.000 0.347 379 Y C 0.723 176.584 175.900 -0.066 0.000 1.019 379 Y CA -1.129 56.764 58.100 -0.345 0.000 1.032 379 Y CB 2.346 40.555 38.460 -0.419 0.000 1.284 379 Y HN 0.525 nan 8.280 nan 0.000 0.466 380 G N 1.105 109.550 108.800 -0.591 0.000 2.539 380 G HA2 0.262 4.211 3.960 -0.019 0.000 0.215 380 G HA3 0.262 4.211 3.960 -0.019 0.000 0.215 380 G C 0.566 175.080 174.900 -0.644 0.000 1.141 380 G CA 0.560 45.285 45.100 -0.625 0.000 0.806 380 G HN 0.938 nan 8.290 nan 0.000 0.533 381 G N -0.151 108.071 108.800 -0.963 0.000 2.849 381 G HA2 0.450 4.398 3.960 -0.019 0.000 0.174 381 G HA3 0.450 4.398 3.960 -0.019 0.000 0.174 381 G C -0.698 174.146 174.900 -0.093 0.000 1.370 381 G CA -0.320 44.474 45.100 -0.510 0.000 1.040 381 G HN 0.178 nan 8.290 nan 0.000 0.582 382 E N -0.077 120.189 120.200 0.110 0.000 2.167 382 E HA 0.529 4.868 4.350 -0.019 0.000 0.284 382 E C 0.916 177.794 176.600 0.463 0.000 1.016 382 E CA 0.136 56.672 56.400 0.228 0.000 0.817 382 E CB 1.148 30.916 29.700 0.114 0.000 1.080 382 E HN 0.432 nan 8.360 nan 0.000 0.397 383 A N 4.524 127.584 122.820 0.400 0.000 2.119 383 A HA -0.118 4.190 4.320 -0.019 0.000 0.217 383 A C 1.542 179.231 177.584 0.174 0.000 1.153 383 A CA 1.237 53.495 52.037 0.367 0.000 0.692 383 A CB -0.534 18.668 19.000 0.336 0.000 0.799 383 A HN 0.846 nan 8.150 nan 0.000 0.458 384 N N -1.451 117.337 118.700 0.147 0.000 2.453 384 N HA -0.015 4.714 4.740 -0.019 0.000 0.183 384 N C 0.254 175.818 175.510 0.090 0.000 1.041 384 N CA -0.146 52.946 53.050 0.071 0.000 0.900 384 N CB -0.096 38.432 38.487 0.068 0.000 0.961 384 N HN 0.520 nan 8.380 nan 0.000 0.443 385 F N 2.379 122.356 119.950 0.045 0.000 2.602 385 F HA -0.097 4.420 4.527 -0.017 0.000 0.367 385 F C 0.769 176.569 175.800 -0.001 0.000 1.126 385 F CA 0.039 58.074 58.000 0.057 0.000 1.321 385 F CB 0.360 39.461 39.000 0.167 0.000 1.094 385 F HN 0.084 nan 8.300 nan 0.000 0.594 386 D N 3.446 123.312 120.400 -0.891 0.000 2.955 386 D HA -0.374 4.254 4.640 -0.019 0.000 0.226 386 D C 0.392 176.454 176.300 -0.398 0.000 1.178 386 D CA 1.482 55.078 54.000 -0.673 0.000 0.808 386 D CB -1.342 39.055 40.800 -0.672 0.000 1.099 386 D HN 0.918 nan 8.370 nan 0.000 0.421 390 T N 1.598 116.081 114.554 -0.118 0.000 2.737 390 T HA -0.076 4.263 4.350 -0.019 0.000 0.265 390 T C 1.382 176.107 174.700 0.041 0.000 1.038 390 T CA 1.631 63.736 62.100 0.009 0.000 1.144 390 T CB -0.356 68.517 68.868 0.008 0.000 0.866 390 T HN 0.244 nan 8.240 nan 0.000 0.434 391 F N 1.139 120.957 119.950 -0.220 0.000 2.171 391 F HA -0.045 4.470 4.527 -0.019 0.000 0.300 391 F C 1.638 177.426 175.800 -0.020 0.000 1.090 391 F CA 1.060 58.945 58.000 -0.191 0.000 1.293 391 F CB -0.341 38.432 39.000 -0.378 0.000 1.013 391 F HN 0.055 nan 8.300 nan 0.000 0.486 392 F N -0.733 119.139 119.950 -0.131 0.000 2.128 392 F HA -0.102 4.414 4.527 -0.019 0.000 0.295 392 F C 2.300 178.180 175.800 0.134 0.000 1.100 392 F CA 0.753 58.595 58.000 -0.263 0.000 1.260 392 F CB -1.590 36.917 39.000 -0.821 0.000 1.009 392 F HN -0.064 nan 8.300 nan 0.000 0.476 393 F N 0.666 120.707 119.950 0.151 0.000 2.171 393 F HA -0.039 4.477 4.527 -0.019 0.000 0.300 393 F C 2.620 178.460 175.800 0.067 0.000 1.090 393 F CA 1.162 59.238 58.000 0.128 0.000 1.293 393 F CB -1.556 37.503 39.000 0.097 0.000 1.013 393 F HN -0.015 nan 8.300 nan 0.000 0.486 394 G N -1.109 107.810 108.800 0.200 0.000 2.598 394 G HA2 -0.175 3.773 3.960 -0.019 0.000 0.215 394 G HA3 -0.175 3.773 3.960 -0.019 0.000 0.215 394 G C 0.874 175.774 174.900 0.001 0.000 1.131 394 G CA 0.314 45.455 45.100 0.067 0.000 0.785 394 G HN 0.246 nan 8.290 nan 0.000 0.539 395 N N -0.065 118.628 118.700 -0.011 0.000 2.610 395 N HA 0.265 4.993 4.740 -0.019 0.000 0.307 395 N C 1.025 176.566 175.510 0.051 0.000 1.813 395 N CA 0.524 53.536 53.050 -0.064 0.000 0.901 395 N CB 1.123 39.403 38.487 -0.345 0.000 1.354 395 N HN 0.282 nan 8.380 nan 0.000 0.491 396 G N 0.265 109.110 108.800 0.075 0.000 2.194 396 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.236 396 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.236 396 G C -0.160 174.724 174.900 -0.027 0.000 0.987 396 G CA -0.481 44.611 45.100 -0.013 0.000 0.635 396 G HN 0.271 nan 8.290 nan 0.000 0.520 397 F N 1.884 121.883 119.950 0.080 0.000 2.427 397 F HA 0.480 4.995 4.527 -0.018 0.000 0.352 397 F C 1.336 177.220 175.800 0.140 0.000 1.100 397 F CA -0.228 57.843 58.000 0.119 0.000 1.191 397 F CB 1.018 40.119 39.000 0.168 0.000 1.128 397 F HN -0.084 nan 8.300 nan 0.000 0.533 398 D N 0.484 120.971 120.400 0.146 0.000 2.232 398 D HA -0.078 4.551 4.640 -0.019 0.000 0.220 398 D C 0.567 177.002 176.300 0.225 0.000 0.982 398 D CA 0.913 54.932 54.000 0.033 0.000 0.892 398 D CB -0.057 40.589 40.800 -0.257 0.000 1.040 398 D HN 0.528 nan 8.370 nan 0.000 0.463 399 Q N 0.452 120.404 119.800 0.254 0.000 2.274 399 Q HA 0.517 4.846 4.340 -0.019 0.000 0.260 399 Q C -1.173 175.078 176.000 0.418 0.000 0.974 399 Q CA -0.380 55.646 55.803 0.373 0.000 0.876 399 Q CB 1.397 30.364 28.738 0.381 0.000 1.297 399 Q HN 0.075 nan 8.270 nan 0.000 0.446 400 I N 3.678 124.469 120.570 0.367 0.000 2.418 400 I HA 0.306 4.465 4.170 -0.019 0.000 0.287 400 I C -0.955 175.251 176.117 0.148 0.000 1.008 400 I CA -1.018 60.417 61.300 0.224 0.000 1.104 400 I CB 2.116 40.138 38.000 0.037 0.000 1.264 400 I HN 0.406 nan 8.210 nan 0.000 0.438 401 V N 6.805 126.769 119.914 0.083 0.000 2.370 401 V HA 0.403 4.512 4.120 -0.019 0.000 0.279 401 V C 0.100 176.214 176.094 0.034 0.000 1.029 401 V CA -0.322 61.982 62.300 0.008 0.000 0.870 401 V CB 1.145 32.919 31.823 -0.082 0.000 0.984 401 V HN 0.885 nan 8.190 nan 0.000 0.451 402 E N 2.407 122.665 120.200 0.097 0.000 2.437 402 E HA 0.417 4.756 4.350 -0.019 0.000 0.253 402 E C 0.684 177.445 176.600 0.269 0.000 0.905 402 E CA -0.728 55.788 56.400 0.193 0.000 0.871 402 E CB 1.176 30.996 29.700 0.200 0.000 1.649 402 E HN 0.311 nan 8.360 nan 0.000 0.422 403 E N 0.559 120.864 120.200 0.175 0.000 2.114 403 E HA -0.268 4.071 4.350 -0.019 0.000 0.199 403 E C 1.838 178.547 176.600 0.181 0.000 1.008 403 E CA 2.288 58.762 56.400 0.123 0.000 0.810 403 E CB -0.110 29.562 29.700 -0.047 0.000 0.739 403 E HN 0.490 nan 8.360 nan 0.000 0.456 404 K N -0.276 120.194 120.400 0.116 0.000 2.360 404 K HA -0.134 4.175 4.320 -0.019 0.000 0.201 404 K C 0.889 177.536 176.600 0.078 0.000 1.046 404 K CA 1.746 58.081 56.287 0.081 0.000 0.945 404 K CB -0.235 32.302 32.500 0.061 0.000 0.750 404 K HN 0.128 nan 8.250 nan 0.000 0.464 405 N N -0.527 118.224 118.700 0.085 0.000 2.280 405 N HA 0.046 4.775 4.740 -0.019 0.000 0.192 405 N C -0.848 174.597 175.510 -0.109 0.000 1.109 405 N CA -0.202 52.831 53.050 -0.029 0.000 0.855 405 N CB 0.244 38.668 38.487 -0.105 0.000 0.974 405 N HN 0.138 nan 8.380 nan 0.000 0.482 406 Y N 0.844 121.128 120.300 -0.027 0.000 2.425 406 Y HA 0.101 4.639 4.550 -0.019 0.000 0.347 406 Y C 1.849 177.737 175.900 -0.021 0.000 0.976 406 Y CA -0.640 57.443 58.100 -0.028 0.000 1.190 406 Y CB 0.744 39.181 38.460 -0.039 0.000 1.136 406 Y HN 0.096 nan 8.280 nan 0.000 0.517 407 T N -1.185 113.420 114.554 0.084 0.000 2.701 407 T HA -0.099 4.240 4.350 -0.019 0.000 0.263 407 T C 0.700 175.436 174.700 0.061 0.000 1.040 407 T CA 1.115 63.246 62.100 0.052 0.000 1.147 407 T CB -0.009 68.871 68.868 0.020 0.000 0.865 407 T HN 0.399 nan 8.240 nan 0.000 0.426 408 N N 2.304 121.050 118.700 0.077 0.000 2.711 408 N HA 0.364 5.093 4.740 -0.019 0.000 0.263 408 N C -3.058 172.499 175.510 0.077 0.000 1.667 408 N CA -1.051 52.035 53.050 0.061 0.000 0.785 408 N CB 1.303 39.817 38.487 0.045 0.000 1.231 408 N HN 0.390 nan 8.380 nan 0.000 0.503 409 P HA 0.238 nan 4.420 nan 0.000 0.276 409 P C 1.296 178.640 177.300 0.073 0.000 1.230 409 P CA -0.291 62.853 63.100 0.074 0.000 0.776 409 P CB 0.937 32.637 31.700 -0.000 0.000 0.888 410 G N 1.529 110.401 108.800 0.120 0.000 2.475 410 G HA2 -0.140 3.808 3.960 -0.019 0.000 0.220 410 G HA3 -0.140 3.808 3.960 -0.019 0.000 0.220 410 G C -0.154 174.872 174.900 0.210 0.000 1.125 410 G CA 0.584 45.775 45.100 0.152 0.000 0.755 410 G HN 0.530 nan 8.290 nan 0.000 0.565 411 F N -0.876 119.074 119.950 0.000 0.000 2.635 411 F HA 0.522 5.040 4.527 -0.015 0.000 0.314 411 F C -1.483 174.276 175.800 -0.067 0.000 1.119 411 F CA -1.027 56.953 58.000 -0.033 0.000 1.000 411 F CB 1.811 40.792 39.000 -0.032 0.000 1.278 411 F HN -0.117 nan 8.300 nan 0.000 0.446 412 V N 4.949 124.470 119.914 -0.654 0.000 2.531 412 V HA 0.855 4.963 4.120 -0.019 0.000 0.301 412 V C 0.098 175.824 176.094 -0.613 0.000 1.034 412 V CA -0.224 61.808 62.300 -0.447 0.000 0.865 412 V CB 1.204 32.836 31.823 -0.318 0.000 0.995 412 V HN 1.011 nan 8.190 nan 0.000 0.424 413 G N 1.959 110.619 108.800 -0.234 0.000 3.016 413 G HA2 0.475 4.423 3.960 -0.019 0.000 0.270 413 G HA3 0.475 4.423 3.960 -0.019 0.000 0.270 413 G C 0.773 175.596 174.900 -0.128 0.000 1.352 413 G CA 0.085 45.130 45.100 -0.091 0.000 1.060 413 G HN 0.564 nan 8.290 nan 0.000 0.538 414 S N -0.988 114.642 115.700 -0.116 0.000 2.419 414 S HA -0.096 4.363 4.470 -0.019 0.000 0.233 414 S C 1.362 175.611 174.600 -0.584 0.000 1.016 414 S CA 1.296 59.281 58.200 -0.359 0.000 0.974 414 S CB -0.202 62.737 63.200 -0.434 0.000 0.786 414 S HN 0.574 nan 8.310 nan 0.000 0.492 415 W N 1.410 122.560 121.300 -0.250 0.000 3.278 415 W HA 0.492 5.142 4.660 -0.017 0.000 0.308 415 W C 1.311 177.609 176.519 -0.368 0.000 1.253 415 W CA 0.462 57.592 57.345 -0.359 0.000 1.759 415 W CB -0.058 29.174 29.460 -0.381 0.000 1.093 415 W HN 0.442 nan 8.180 nan 0.000 0.648 416 G N 0.095 108.797 108.800 -0.163 0.000 2.337 416 G HA2 -0.036 3.913 3.960 -0.019 0.000 0.197 416 G HA3 -0.036 3.913 3.960 -0.019 0.000 0.197 416 G C -0.455 174.313 174.900 -0.220 0.000 1.238 416 G CA -0.691 44.260 45.100 -0.248 0.000 1.119 416 G HN 0.423 nan 8.290 nan 0.000 0.514 417 V N -0.055 119.655 119.914 -0.341 0.000 2.843 417 V HA 0.601 4.710 4.120 -0.019 0.000 0.305 417 V C 1.252 177.266 176.094 -0.134 0.000 1.065 417 V CA 0.534 62.658 62.300 -0.294 0.000 1.116 417 V CB 0.808 32.275 31.823 -0.594 0.000 0.968 417 V HN 2.432 nan 8.190 nan 0.000 0.487 418 S N 2.215 117.955 115.700 0.067 0.000 2.580 418 S HA 0.054 4.512 4.470 -0.019 0.000 0.266 418 S C 0.638 175.304 174.600 0.110 0.000 1.354 418 S CA 0.421 58.725 58.200 0.174 0.000 1.008 418 S CB 0.523 63.881 63.200 0.263 0.000 0.898 418 S HN 0.844 nan 8.310 nan 0.000 0.555 419 D N 0.461 120.995 120.400 0.223 0.000 2.178 419 D HA -0.079 4.550 4.640 -0.019 0.000 0.202 419 D C 1.764 178.050 176.300 -0.023 0.000 0.974 419 D CA 1.369 55.334 54.000 -0.058 0.000 0.841 419 D CB -0.385 40.365 40.800 -0.082 0.000 0.953 419 D HN 0.876 nan 8.370 nan 0.000 0.478 420 E N 0.765 121.107 120.200 0.236 0.000 2.077 420 E HA -0.180 4.159 4.350 -0.019 0.000 0.193 420 E C 1.250 177.983 176.600 0.222 0.000 0.989 420 E CA 1.154 57.712 56.400 0.264 0.000 0.800 420 E CB 0.211 30.110 29.700 0.332 0.000 0.746 420 E HN 0.134 nan 8.360 nan 0.000 0.452 421 D N 0.610 121.117 120.400 0.179 0.000 2.117 421 D HA -0.170 4.459 4.640 -0.019 0.000 0.197 421 D C 2.130 178.548 176.300 0.196 0.000 0.987 421 D CA 0.731 54.826 54.000 0.158 0.000 0.829 421 D CB -0.254 40.589 40.800 0.072 0.000 0.961 421 D HN 0.215 nan 8.370 nan 0.000 0.460 422 L N 0.347 121.590 121.223 0.034 0.000 2.012 422 L HA -0.238 4.091 4.340 -0.019 0.000 0.210 422 L C 2.156 179.065 176.870 0.064 0.000 1.073 422 L CA 1.656 56.504 54.840 0.013 0.000 0.748 422 L CB -0.685 41.204 42.059 -0.284 0.000 0.891 422 L HN -0.027 nan 8.230 nan 0.000 0.431 423 Y N -0.074 120.289 120.300 0.105 0.000 2.373 423 Y HA -0.074 4.465 4.550 -0.018 0.000 0.293 423 Y C 2.375 178.409 175.900 0.224 0.000 1.129 423 Y CA 1.248 59.439 58.100 0.151 0.000 1.226 423 Y CB -1.015 37.539 38.460 0.156 0.000 1.000 423 Y HN 0.419 nan 8.280 nan 0.000 0.549 424 N N -0.258 118.619 118.700 0.295 0.000 2.188 424 N HA -0.174 4.555 4.740 -0.019 0.000 0.184 424 N C 1.765 177.337 175.510 0.103 0.000 1.018 424 N CA 1.003 54.163 53.050 0.183 0.000 0.858 424 N CB -0.091 38.487 38.487 0.152 0.000 0.989 424 N HN 0.021 nan 8.380 nan 0.000 0.426 425 K N 1.525 121.979 120.400 0.092 0.000 2.097 425 K HA 0.038 4.346 4.320 -0.019 0.000 0.205 425 K C 1.757 178.239 176.600 -0.197 0.000 1.050 425 K CA 1.085 57.328 56.287 -0.074 0.000 0.938 425 K CB -0.417 32.005 32.500 -0.130 0.000 0.718 425 K HN 0.154 nan 8.250 nan 0.000 0.442 426 A N 0.836 123.560 122.820 -0.161 0.000 1.835 426 A HA -0.212 4.097 4.320 -0.019 0.000 0.215 426 A C 2.067 179.216 177.584 -0.725 0.000 1.199 426 A CA 2.179 53.886 52.037 -0.549 0.000 0.615 426 A CB -1.299 17.597 19.000 -0.173 0.000 0.838 426 A HN 0.560 nan 8.150 nan 0.000 0.444 427 D N -0.792 119.597 120.400 -0.017 0.000 2.172 427 D HA -0.226 4.402 4.640 -0.019 0.000 0.196 427 D C 1.862 178.185 176.300 0.037 0.000 0.999 427 D CA 1.911 55.986 54.000 0.126 0.000 0.856 427 D CB -0.134 40.745 40.800 0.133 0.000 0.934 427 D HN 0.640 nan 8.370 nan 0.000 0.453 428 E N -0.574 119.584 120.200 -0.069 0.000 2.047 428 E HA -0.160 4.179 4.350 -0.019 0.000 0.191 428 E C 2.016 178.532 176.600 -0.139 0.000 0.987 428 E CA 0.774 57.131 56.400 -0.072 0.000 0.799 428 E CB 0.081 29.727 29.700 -0.089 0.000 0.752 428 E HN 0.356 nan 8.360 nan 0.000 0.449 429 E N -0.156 119.865 120.200 -0.298 0.000 2.152 429 E HA -0.122 4.216 4.350 -0.019 0.000 0.192 429 E C 1.836 178.261 176.600 -0.292 0.000 0.983 429 E CA 0.692 56.898 56.400 -0.322 0.000 0.818 429 E CB -0.021 29.429 29.700 -0.417 0.000 0.758 429 E HN 0.231 nan 8.360 nan 0.000 0.467 430 F N 0.886 120.637 119.950 -0.331 0.000 2.219 430 F HA 0.030 4.546 4.527 -0.018 0.000 0.294 430 F C 2.371 178.020 175.800 -0.251 0.000 1.086 430 F CA 0.525 58.158 58.000 -0.612 0.000 1.330 430 F CB -0.841 37.591 39.000 -0.946 0.000 1.047 430 F HN 0.018 nan 8.300 nan 0.000 0.495 431 E N -0.115 120.230 120.200 0.241 0.000 2.268 431 E HA -0.169 4.169 4.350 -0.019 0.000 0.195 431 E C 2.447 179.124 176.600 0.129 0.000 0.995 431 E CA 0.477 57.074 56.400 0.329 0.000 0.836 431 E CB 0.091 29.970 29.700 0.297 0.000 0.763 431 E HN -0.040 nan 8.360 nan 0.000 0.491 432 R N 0.479 120.989 120.500 0.016 0.000 2.055 432 R HA -0.069 4.259 4.340 -0.019 0.000 0.228 432 R C 2.182 178.442 176.300 -0.067 0.000 1.143 432 R CA 1.255 57.332 56.100 -0.038 0.000 0.945 432 R CB -0.801 29.446 30.300 -0.089 0.000 0.841 432 R HN 0.267 nan 8.270 nan 0.000 0.429 433 L N 1.476 122.591 121.223 -0.180 0.000 2.127 433 L HA -0.162 4.167 4.340 -0.019 0.000 0.211 433 L C 2.455 179.319 176.870 -0.009 0.000 1.089 433 L CA 1.721 56.427 54.840 -0.224 0.000 0.757 433 L CB -0.463 41.231 42.059 -0.608 0.000 0.899 433 L HN 0.315 nan 8.230 nan 0.000 0.434 434 S N -0.454 115.303 115.700 0.094 0.000 2.481 434 S HA -0.134 4.325 4.470 -0.019 0.000 0.231 434 S C 2.207 176.897 174.600 0.151 0.000 0.996 434 S CA 1.005 59.353 58.200 0.247 0.000 0.942 434 S CB -0.326 63.100 63.200 0.376 0.000 0.768 434 S HN 0.415 nan 8.310 nan 0.000 0.520 435 K N 1.646 122.102 120.400 0.094 0.000 2.217 435 K HA 0.370 4.679 4.320 -0.019 0.000 0.202 435 K C 1.228 177.855 176.600 0.045 0.000 1.051 435 K CA 0.842 57.167 56.287 0.064 0.000 0.952 435 K CB -1.406 31.119 32.500 0.043 0.000 0.736 435 K HN 0.643 nan 8.250 nan 0.000 0.453 436 G N -0.715 108.105 108.800 0.035 0.000 2.616 436 G HA2 0.340 4.289 3.960 -0.019 0.000 0.268 436 G HA3 0.340 4.289 3.960 -0.019 0.000 0.268 436 G C 0.910 175.833 174.900 0.038 0.000 1.213 436 G CA 0.480 45.593 45.100 0.021 0.000 0.926 436 G HN 0.456 nan 8.290 nan 0.000 0.523 437 D N -0.560 119.856 120.400 0.026 0.000 2.277 437 D HA 0.075 4.703 4.640 -0.019 0.000 0.208 437 D C 1.143 177.451 176.300 0.013 0.000 0.962 437 D CA 0.719 54.732 54.000 0.021 0.000 0.865 437 D CB -0.092 40.718 40.800 0.015 0.000 0.939 437 D HN 0.364 nan 8.370 nan 0.000 0.510 438 K N 1.113 121.528 120.400 0.026 0.000 2.174 438 K HA 0.370 4.679 4.320 -0.019 0.000 0.275 438 K C -2.520 174.067 176.600 -0.022 0.000 1.015 438 K CA -1.565 54.723 56.287 0.001 0.000 0.933 438 K CB 1.780 34.316 32.500 0.060 0.000 1.025 438 K HN 0.199 nan 8.250 nan 0.000 0.463 439 P HA 0.045 nan 4.420 nan 0.000 0.271 439 P C -0.979 176.148 177.300 -0.288 0.000 1.216 439 P CA -0.053 62.746 63.100 -0.502 0.000 0.776 439 P CB 0.232 31.221 31.700 -1.185 0.000 0.881 440 F N 1.210 121.131 119.950 -0.050 0.000 2.538 440 F HA 0.733 5.249 4.527 -0.018 0.000 0.325 440 F C -1.183 174.853 175.800 0.394 0.000 1.066 440 F CA -1.693 56.440 58.000 0.222 0.000 0.946 440 F CB 1.290 40.389 39.000 0.164 0.000 1.199 440 F HN 0.132 nan 8.300 nan 0.000 0.473 441 F N 2.353 122.542 119.950 0.398 0.000 2.449 441 F HA 0.666 5.182 4.527 -0.018 0.000 0.342 441 F C -0.965 174.977 175.800 0.236 0.000 1.127 441 F CA -1.030 57.063 58.000 0.155 0.000 0.975 441 F CB 1.471 40.435 39.000 -0.060 0.000 1.146 441 F HN 0.647 nan 8.300 nan 0.000 0.444 442 S N 7.151 122.709 115.700 -0.237 0.000 2.552 442 S HA 0.655 5.113 4.470 -0.019 0.000 0.314 442 S C -1.641 172.794 174.600 -0.275 0.000 1.099 442 S CA -0.628 57.485 58.200 -0.145 0.000 1.070 442 S CB 0.865 64.300 63.200 0.391 0.000 0.998 442 S HN 0.767 nan 8.310 nan 0.000 0.474 443 L N 6.924 128.018 121.223 -0.217 0.000 2.265 443 L HA 0.710 5.038 4.340 -0.019 0.000 0.289 443 L C -1.251 175.764 176.870 0.242 0.000 1.033 443 L CA -0.154 54.722 54.840 0.059 0.000 0.814 443 L CB 1.166 43.286 42.059 0.101 0.000 1.203 443 L HN 0.454 nan 8.230 nan 0.000 0.423 444 V N 6.204 126.267 119.914 0.249 0.000 2.448 444 V HA 0.460 4.569 4.120 -0.019 0.000 0.295 444 V C -0.885 175.418 176.094 0.349 0.000 1.025 444 V CA -0.506 61.926 62.300 0.219 0.000 0.859 444 V CB 1.374 33.314 31.823 0.195 0.000 0.988 444 V HN 0.603 nan 8.190 nan 0.000 0.431 445 F N 4.707 124.753 119.950 0.160 0.000 2.499 445 F HA 0.606 5.123 4.527 -0.017 0.000 0.333 445 F C 0.617 176.543 175.800 0.210 0.000 1.138 445 F CA -1.092 57.070 58.000 0.270 0.000 0.945 445 F CB 1.680 40.971 39.000 0.484 0.000 1.181 445 F HN 0.669 nan 8.300 nan 0.000 0.435 446 T N 1.397 115.992 114.554 0.069 0.000 2.856 446 T HA 0.361 4.699 4.350 -0.019 0.000 0.306 446 T C 0.511 175.003 174.700 -0.347 0.000 1.062 446 T CA -0.105 61.887 62.100 -0.180 0.000 1.083 446 T CB 1.207 70.012 68.868 -0.104 0.000 0.984 446 T HN 0.562 nan 8.240 nan 0.000 0.542 447 S N -0.188 115.377 115.700 -0.225 0.000 2.648 447 S HA 0.155 4.614 4.470 -0.019 0.000 0.270 447 S C 2.142 176.742 174.600 -0.001 0.000 1.082 447 S CA -0.115 58.012 58.200 -0.121 0.000 1.116 447 S CB 0.070 63.136 63.200 -0.224 0.000 1.040 447 S HN 0.705 nan 8.310 nan 0.000 0.572 448 S N 2.700 118.392 115.700 -0.012 0.000 2.370 448 S HA -0.068 4.390 4.470 -0.019 0.000 0.226 448 S C 1.113 175.726 174.600 0.021 0.000 1.033 448 S CA 1.059 59.298 58.200 0.066 0.000 1.011 448 S CB -0.375 62.929 63.200 0.172 0.000 0.852 448 S HN 0.486 nan 8.310 nan 0.000 0.457 449 N N 1.864 120.515 118.700 -0.082 0.000 2.971 449 N HA 0.061 4.790 4.740 -0.019 0.000 0.294 449 N C -1.065 174.216 175.510 -0.381 0.000 1.210 449 N CA 0.306 53.277 53.050 -0.132 0.000 1.157 449 N CB -0.646 37.719 38.487 -0.204 0.000 1.450 449 N HN 0.381 nan 8.380 nan 0.000 0.527 450 H N -1.204 117.649 119.070 -0.361 0.000 2.894 450 H HA 0.249 4.794 4.556 -0.019 0.000 0.367 450 H C -0.597 174.163 175.328 -0.947 0.000 1.144 450 H CA -0.775 54.803 56.048 -0.783 0.000 1.180 450 H CB 1.396 30.072 29.762 -1.810 0.000 1.758 450 H HN 0.165 nan 8.280 nan 0.000 0.541 451 S N 2.744 117.883 115.700 -0.935 0.000 2.552 451 S HA 0.018 4.477 4.470 -0.019 0.000 0.289 451 S C -1.531 173.000 174.600 -0.115 0.000 1.304 451 S CA -0.841 56.796 58.200 -0.938 0.000 1.063 451 S CB 0.403 63.376 63.200 -0.378 0.000 0.848 451 S HN 0.596 nan 8.310 nan 0.000 0.499 452 P HA 0.176 nan 4.420 nan 0.000 0.257 452 P C -0.773 176.520 177.300 -0.013 0.000 1.281 452 P CA -0.008 63.027 63.100 -0.109 0.000 0.826 452 P CB -0.416 31.316 31.700 0.052 0.000 1.237 453 Y N -1.729 118.666 120.300 0.158 0.000 3.535 453 Y HA -0.166 4.373 4.550 -0.019 0.000 0.220 453 Y C -0.090 175.921 175.900 0.185 0.000 1.477 453 Y CA -0.437 57.740 58.100 0.128 0.000 1.658 453 Y CB -3.192 35.313 38.460 0.077 0.000 1.552 453 Y HN 0.139 nan 8.280 nan 0.000 0.596 454 E N 1.093 121.461 120.200 0.280 0.000 2.316 454 E HA 0.486 4.824 4.350 -0.019 0.000 0.275 454 E C -0.179 176.505 176.600 0.141 0.000 1.029 454 E CA -0.215 56.344 56.400 0.265 0.000 0.871 454 E CB 0.785 30.723 29.700 0.396 0.000 1.022 454 E HN 0.380 nan 8.360 nan 0.000 0.418 455 Y N -0.209 119.844 120.300 -0.412 0.000 2.604 455 Y HA 0.443 4.984 4.550 -0.016 0.000 0.331 455 Y C -3.134 172.058 175.900 -1.181 0.000 1.158 455 Y CA -3.288 54.153 58.100 -1.100 0.000 1.056 455 Y CB 0.349 38.190 38.460 -1.031 0.000 1.330 455 Y HN 0.293 nan 8.280 nan 0.000 0.457 456 P HA 0.008 nan 4.420 nan 0.000 0.266 456 P C -0.473 176.656 177.300 -0.285 0.000 1.186 456 P CA 0.411 63.111 63.100 -0.668 0.000 0.767 456 P CB 0.677 32.195 31.700 -0.303 0.000 0.820 457 E N 0.921 120.989 120.200 -0.219 0.000 2.314 457 E HA 0.303 4.642 4.350 -0.019 0.000 0.262 457 E C 1.077 177.654 176.600 -0.039 0.000 1.093 457 E CA -0.105 56.218 56.400 -0.129 0.000 0.908 457 E CB 0.344 29.898 29.700 -0.244 0.000 1.091 457 E HN 0.724 nan 8.360 nan 0.000 0.425 458 G N 1.535 110.333 108.800 -0.003 0.000 2.283 458 G HA2 -0.318 3.631 3.960 -0.019 0.000 0.280 458 G HA3 -0.318 3.631 3.960 -0.019 0.000 0.280 458 G C 0.632 175.505 174.900 -0.045 0.000 1.029 458 G CA 0.809 45.903 45.100 -0.011 0.000 0.840 458 G HN 0.414 nan 8.290 nan 0.000 0.505 459 K N -0.689 119.667 120.400 -0.073 0.000 2.399 459 K HA 0.312 4.621 4.320 -0.019 0.000 0.196 459 K C 1.180 177.584 176.600 -0.328 0.000 1.103 459 K CA 0.750 56.848 56.287 -0.314 0.000 0.986 459 K CB 0.879 33.095 32.500 -0.474 0.000 0.952 459 K HN 0.702 nan 8.250 nan 0.000 0.541 460 I N -2.140 118.375 120.570 -0.091 0.000 2.969 460 I HA 0.386 4.545 4.170 -0.019 0.000 0.307 460 I C -0.756 175.378 176.117 0.029 0.000 1.149 460 I CA -0.888 60.396 61.300 -0.025 0.000 1.008 460 I CB 1.247 39.247 38.000 0.000 0.000 1.232 460 I HN -0.160 nan 8.210 nan 0.000 0.435 461 E N 4.213 124.434 120.200 0.035 0.000 2.159 461 E HA 0.183 4.522 4.350 -0.019 0.000 0.272 461 E C -0.059 176.579 176.600 0.064 0.000 1.138 461 E CA -0.394 56.033 56.400 0.045 0.000 0.915 461 E CB -0.302 29.421 29.700 0.038 0.000 1.028 461 E HN 0.648 nan 8.360 nan 0.000 0.423 462 Q N 0.743 120.590 119.800 0.077 0.000 2.395 462 Q HA 0.127 4.455 4.340 -0.019 0.000 0.271 462 Q C 0.368 176.428 176.000 0.101 0.000 1.026 462 Q CA 0.069 55.931 55.803 0.098 0.000 0.900 462 Q CB 0.475 29.285 28.738 0.121 0.000 1.266 462 Q HN 0.849 nan 8.270 nan 0.000 0.430 463 Y N 1.364 121.660 120.300 -0.006 0.000 2.314 463 Y HA -0.056 4.483 4.550 -0.019 0.000 0.294 463 Y C 0.076 175.977 175.900 0.002 0.000 1.119 463 Y CA 0.838 58.935 58.100 -0.004 0.000 1.179 463 Y CB 0.737 39.188 38.460 -0.015 0.000 1.025 463 Y HN 0.579 nan 8.280 nan 0.000 0.541 464 D N -1.232 119.238 120.400 0.116 0.000 2.268 464 D HA 0.141 4.770 4.640 -0.019 0.000 0.249 464 D C 0.816 177.130 176.300 0.024 0.000 1.008 464 D CA -0.068 53.956 54.000 0.041 0.000 0.939 464 D CB 1.976 42.833 40.800 0.096 0.000 1.170 464 D HN 0.001 nan 8.370 nan 0.000 0.468 465 S N -0.058 115.647 115.700 0.008 0.000 2.355 465 S HA -0.083 4.375 4.470 -0.019 0.000 0.222 465 S C 0.848 175.478 174.600 0.050 0.000 1.031 465 S CA 1.431 59.642 58.200 0.019 0.000 0.993 465 S CB -0.156 63.048 63.200 0.007 0.000 0.859 465 S HN 0.591 nan 8.310 nan 0.000 0.453 466 E N 2.278 122.513 120.200 0.059 0.000 2.344 466 E HA 0.189 4.528 4.350 -0.019 0.000 0.270 466 E C 0.025 176.696 176.600 0.118 0.000 1.021 466 E CA -0.361 56.089 56.400 0.083 0.000 0.887 466 E CB -0.188 29.556 29.700 0.074 0.000 0.997 466 E HN 0.573 nan 8.360 nan 0.000 0.429 470 R N 0.804 120.639 120.500 -1.109 0.000 2.070 470 R HA -0.051 4.277 4.340 -0.019 0.000 0.233 470 R C 2.046 177.968 176.300 -0.630 0.000 1.137 470 R CA 2.375 57.819 56.100 -1.092 0.000 0.945 470 R CB -0.690 29.184 30.300 -0.711 0.000 0.845 470 R HN 0.774 nan 8.270 nan 0.000 0.430 471 N N 0.103 118.562 118.700 -0.403 0.000 2.061 471 N HA -0.193 4.536 4.740 -0.019 0.000 0.193 471 N C 1.448 176.784 175.510 -0.289 0.000 1.030 471 N CA 1.586 54.455 53.050 -0.301 0.000 0.856 471 N CB -0.190 38.218 38.487 -0.131 0.000 1.023 471 N HN 0.289 nan 8.380 nan 0.000 0.424 472 N N 0.877 119.431 118.700 -0.243 0.000 2.188 472 N HA -0.067 4.662 4.740 -0.019 0.000 0.184 472 N C 1.699 176.875 175.510 -0.557 0.000 1.018 472 N CA 0.998 53.878 53.050 -0.284 0.000 0.858 472 N CB -0.461 37.935 38.487 -0.151 0.000 0.989 472 N HN 0.242 nan 8.380 nan 0.000 0.426 473 A N 0.915 123.420 122.820 -0.524 0.000 1.902 473 A HA -0.091 4.218 4.320 -0.019 0.000 0.217 473 A C 2.533 179.945 177.584 -0.287 0.000 1.181 473 A CA 1.305 53.082 52.037 -0.433 0.000 0.623 473 A CB -0.807 18.110 19.000 -0.137 0.000 0.818 473 A HN 0.097 nan 8.150 nan 0.000 0.443 474 V N 0.135 119.840 119.914 -0.347 0.000 2.255 474 V HA -0.296 3.813 4.120 -0.019 0.000 0.247 474 V C 2.555 178.531 176.094 -0.198 0.000 1.051 474 V CA 2.490 64.608 62.300 -0.304 0.000 1.018 474 V CB -0.651 30.892 31.823 -0.467 0.000 0.641 474 V HN 0.690 nan 8.190 nan 0.000 0.445 475 K N -1.017 119.260 120.400 -0.205 0.000 2.097 475 K HA -0.250 4.058 4.320 -0.019 0.000 0.206 475 K C 2.226 178.768 176.600 -0.096 0.000 1.049 475 K CA 1.907 58.120 56.287 -0.123 0.000 0.933 475 K CB -0.371 32.074 32.500 -0.092 0.000 0.717 475 K HN 0.549 nan 8.250 nan 0.000 0.442 476 Y N 0.851 120.969 120.300 -0.304 0.000 2.097 476 Y HA -0.266 4.274 4.550 -0.017 0.000 0.282 476 Y C 2.555 178.463 175.900 0.013 0.000 1.152 476 Y CA 2.125 60.089 58.100 -0.227 0.000 1.136 476 Y CB -0.814 37.300 38.460 -0.576 0.000 0.975 476 Y HN 0.089 nan 8.280 nan 0.000 0.498 477 S N -0.441 115.155 115.700 -0.172 0.000 2.383 477 S HA -0.267 4.192 4.470 -0.019 0.000 0.229 477 S C 1.844 176.402 174.600 -0.070 0.000 1.030 477 S CA 1.903 60.026 58.200 -0.127 0.000 1.002 477 S CB -0.804 62.381 63.200 -0.025 0.000 0.829 477 S HN 0.758 nan 8.310 nan 0.000 0.467 478 D N -0.733 119.632 120.400 -0.059 0.000 2.104 478 D HA -0.207 4.422 4.640 -0.019 0.000 0.194 478 D C 1.858 178.142 176.300 -0.027 0.000 0.994 478 D CA 1.659 55.647 54.000 -0.020 0.000 0.830 478 D CB -0.448 40.345 40.800 -0.012 0.000 0.959 478 D HN 0.658 nan 8.370 nan 0.000 0.452 479 Y N 0.573 120.778 120.300 -0.158 0.000 2.165 479 Y HA -0.184 4.355 4.550 -0.019 0.000 0.286 479 Y C 2.023 177.831 175.900 -0.154 0.000 1.155 479 Y CA 1.993 60.008 58.100 -0.142 0.000 1.164 479 Y CB -0.610 37.763 38.460 -0.144 0.000 0.978 479 Y HN 0.037 nan 8.280 nan 0.000 0.513 480 A N 0.431 123.025 122.820 -0.377 0.000 1.930 480 A HA -0.150 4.159 4.320 -0.019 0.000 0.217 480 A C 2.169 179.690 177.584 -0.105 0.000 1.175 480 A CA 1.635 53.497 52.037 -0.292 0.000 0.627 480 A CB -1.144 17.743 19.000 -0.189 0.000 0.815 480 A HN 0.577 nan 8.150 nan 0.000 0.443 481 L N 0.135 121.293 121.223 -0.109 0.000 2.056 481 L HA 0.018 4.346 4.340 -0.019 0.000 0.207 481 L C 2.377 179.165 176.870 -0.136 0.000 1.078 481 L CA 2.250 56.892 54.840 -0.331 0.000 0.749 481 L CB -1.091 40.938 42.059 -0.050 0.000 0.901 481 L HN 0.289 nan 8.230 nan 0.000 0.433 482 G N -1.493 107.244 108.800 -0.104 0.000 2.440 482 G HA2 -0.339 3.610 3.960 -0.019 0.000 0.218 482 G HA3 -0.339 3.610 3.960 -0.019 0.000 0.218 482 G C 1.525 176.350 174.900 -0.126 0.000 1.154 482 G CA 1.452 46.511 45.100 -0.069 0.000 0.767 482 G HN 0.533 nan 8.290 nan 0.000 0.552 483 T N -1.623 112.767 114.554 -0.273 0.000 2.833 483 T HA -0.095 4.244 4.350 -0.019 0.000 0.269 483 T C 2.102 176.720 174.700 -0.137 0.000 1.054 483 T CA 1.244 63.203 62.100 -0.234 0.000 1.135 483 T CB -0.352 68.322 68.868 -0.324 0.000 0.869 483 T HN 0.185 nan 8.240 nan 0.000 0.466 484 F N 1.178 120.943 119.950 -0.310 0.000 2.113 484 F HA 0.113 4.628 4.527 -0.019 0.000 0.297 484 F C 1.728 177.333 175.800 -0.325 0.000 1.103 484 F CA 0.839 58.627 58.000 -0.352 0.000 1.248 484 F CB -0.443 38.110 39.000 -0.746 0.000 0.999 484 F HN 0.108 nan 8.300 nan 0.000 0.475 485 F N 0.921 120.767 119.950 -0.174 0.000 2.325 485 F HA -0.134 4.382 4.527 -0.019 0.000 0.299 485 F C 2.232 177.809 175.800 -0.372 0.000 1.090 485 F CA 1.323 59.158 58.000 -0.275 0.000 1.392 485 F CB -0.721 38.197 39.000 -0.137 0.000 1.053 485 F HN -0.015 nan 8.300 nan 0.000 0.521 486 D N 0.190 120.510 120.400 -0.134 0.000 2.144 486 D HA -0.138 4.491 4.640 -0.019 0.000 0.199 486 D C 2.094 178.250 176.300 -0.240 0.000 0.984 486 D CA 1.132 55.026 54.000 -0.176 0.000 0.834 486 D CB -0.183 40.539 40.800 -0.129 0.000 0.955 486 D HN 0.294 nan 8.370 nan 0.000 0.465 487 K N 0.598 120.832 120.400 -0.277 0.000 2.076 487 K HA 0.087 4.395 4.320 -0.019 0.000 0.204 487 K C 2.196 178.570 176.600 -0.377 0.000 1.051 487 K CA 0.773 56.893 56.287 -0.278 0.000 0.949 487 K CB -0.028 32.332 32.500 -0.234 0.000 0.726 487 K HN -0.014 nan 8.250 nan 0.000 0.443 488 A N 2.313 124.806 122.820 -0.545 0.000 1.908 488 A HA -0.200 4.109 4.320 -0.019 0.000 0.218 488 A C 1.907 179.161 177.584 -0.551 0.000 1.181 488 A CA 1.619 53.350 52.037 -0.509 0.000 0.627 488 A CB -0.326 18.277 19.000 -0.661 0.000 0.818 488 A HN 0.216 nan 8.150 nan 0.000 0.445 489 K N -0.886 119.050 120.400 -0.773 0.000 2.365 489 K HA 0.002 4.311 4.320 -0.019 0.000 0.199 489 K C 1.522 177.727 176.600 -0.658 0.000 1.045 489 K CA 1.245 56.852 56.287 -1.132 0.000 0.962 489 K CB -0.064 31.892 32.500 -0.907 0.000 0.759 489 K HN 0.422 nan 8.250 nan 0.000 0.469 490 K N 1.217 121.365 120.400 -0.420 0.000 2.514 490 K HA 0.116 4.425 4.320 -0.019 0.000 0.207 490 K C 0.255 176.724 176.600 -0.219 0.000 1.035 490 K CA -0.032 56.097 56.287 -0.263 0.000 1.113 490 K CB 0.256 32.638 32.500 -0.196 0.000 0.846 490 K HN 0.238 nan 8.250 nan 0.000 0.491 491 S N -1.081 114.442 115.700 -0.295 0.000 2.730 491 S HA 0.358 4.816 4.470 -0.019 0.000 0.284 491 S C 1.266 175.736 174.600 -0.216 0.000 1.153 491 S CA 0.243 58.230 58.200 -0.355 0.000 0.995 491 S CB 1.634 64.284 63.200 -0.915 0.000 1.058 491 S HN 0.643 nan 8.310 nan 0.000 0.552 492 S N -0.280 115.342 115.700 -0.131 0.000 2.558 492 S HA 0.016 4.475 4.470 -0.019 0.000 0.217 492 S C 1.146 175.840 174.600 0.157 0.000 0.975 492 S CA 0.117 58.345 58.200 0.046 0.000 0.912 492 S CB -0.852 62.412 63.200 0.106 0.000 0.776 492 S HN 0.916 nan 8.310 nan 0.000 0.526 493 Y N -2.388 118.078 120.300 0.277 0.000 2.478 493 Y HA 0.427 4.966 4.550 -0.019 0.000 0.261 493 Y C 2.037 178.125 175.900 0.313 0.000 1.127 493 Y CA -1.036 57.246 58.100 0.302 0.000 1.288 493 Y CB -0.806 37.900 38.460 0.410 0.000 1.084 493 Y HN 0.325 nan 8.280 nan 0.000 0.530 494 W N 3.049 124.356 121.300 0.011 0.000 2.335 494 W HA -0.227 4.421 4.660 -0.019 0.000 0.311 494 W C 0.656 177.277 176.519 0.170 0.000 1.213 494 W CA 2.282 59.711 57.345 0.141 0.000 1.274 494 W CB -0.207 29.240 29.460 -0.021 0.000 1.148 494 W HN 0.194 nan 8.180 nan 0.000 0.498 495 D N -0.036 120.458 120.400 0.156 0.000 2.182 495 D HA -0.189 4.440 4.640 -0.019 0.000 0.201 495 D C 1.278 177.546 176.300 -0.053 0.000 0.986 495 D CA 1.703 55.727 54.000 0.040 0.000 0.847 495 D CB -0.541 40.317 40.800 0.096 0.000 0.942 495 D HN 0.111 nan 8.370 nan 0.000 0.467 496 D N -0.923 119.466 120.400 -0.018 0.000 2.402 496 D HA 0.073 4.702 4.640 -0.019 0.000 0.216 496 D C -0.756 175.441 176.300 -0.171 0.000 1.128 496 D CA 0.099 54.065 54.000 -0.058 0.000 0.833 496 D CB 0.420 41.227 40.800 0.012 0.000 0.971 496 D HN -0.068 nan 8.370 nan 0.000 0.503 497 T N 0.476 114.887 114.554 -0.239 0.000 2.912 497 T HA 0.422 4.760 4.350 -0.019 0.000 0.299 497 T C -0.351 174.055 174.700 -0.491 0.000 1.052 497 T CA -0.678 61.161 62.100 -0.434 0.000 0.996 497 T CB 1.992 70.536 68.868 -0.540 0.000 1.070 497 T HN -0.147 nan 8.240 nan 0.000 0.465 498 I N 2.900 123.173 120.570 -0.495 0.000 2.377 498 I HA 0.491 4.650 4.170 -0.019 0.000 0.293 498 I C -0.820 175.062 176.117 -0.391 0.000 0.987 498 I CA -0.822 60.298 61.300 -0.300 0.000 1.185 498 I CB 0.894 38.800 38.000 -0.156 0.000 1.341 498 I HN 0.582 nan 8.210 nan 0.000 0.455 499 F N 6.272 126.256 119.950 0.057 0.000 2.480 499 F HA 0.572 5.088 4.527 -0.019 0.000 0.329 499 F C 0.196 176.109 175.800 0.189 0.000 1.091 499 F CA -0.729 57.376 58.000 0.176 0.000 0.972 499 F CB 2.063 41.293 39.000 0.383 0.000 1.150 499 F HN 0.234 nan 8.300 nan 0.000 0.467 500 I N 3.126 123.901 120.570 0.343 0.000 2.466 500 I HA 0.547 4.706 4.170 -0.019 0.000 0.289 500 I C -1.522 174.757 176.117 0.271 0.000 1.026 500 I CA -0.784 60.667 61.300 0.252 0.000 1.078 500 I CB 1.283 39.359 38.000 0.127 0.000 1.249 500 I HN 0.272 nan 8.210 nan 0.000 0.429 501 V N 8.772 128.837 119.914 0.252 0.000 2.333 501 V HA 0.498 4.607 4.120 -0.019 0.000 0.274 501 V C -0.129 176.048 176.094 0.137 0.000 1.028 501 V CA -0.349 62.085 62.300 0.222 0.000 0.851 501 V CB 1.169 33.128 31.823 0.226 0.000 1.000 501 V HN 0.555 nan 8.190 nan 0.000 0.456 502 I N 3.473 124.115 120.570 0.120 0.000 2.752 502 I HA 0.768 4.926 4.170 -0.019 0.000 0.295 502 I C 0.170 176.331 176.117 0.072 0.000 1.219 502 I CA -0.550 60.788 61.300 0.063 0.000 1.030 502 I CB 2.034 40.045 38.000 0.019 0.000 1.259 502 I HN 0.658 nan 8.210 nan 0.000 0.423 503 A N 3.938 126.781 122.820 0.038 0.000 2.313 503 A HA 0.276 4.585 4.320 -0.019 0.000 0.261 503 A C 0.521 178.119 177.584 0.024 0.000 1.090 503 A CA 0.084 52.137 52.037 0.027 0.000 0.807 503 A CB 0.254 19.246 19.000 -0.013 0.000 1.055 503 A HN 0.823 nan 8.150 nan 0.000 0.492 504 D N -0.895 119.502 120.400 -0.005 0.000 2.305 504 D HA 0.132 4.761 4.640 -0.019 0.000 0.206 504 D C 0.371 176.741 176.300 0.118 0.000 0.974 504 D CA 1.551 55.571 54.000 0.034 0.000 0.871 504 D CB -0.285 40.562 40.800 0.078 0.000 0.947 504 D HN 0.863 nan 8.370 nan 0.000 0.516 505 H N -3.781 115.331 119.070 0.071 0.000 2.883 505 H HA 0.390 4.934 4.556 -0.019 0.000 0.266 505 H C -1.599 173.745 175.328 0.028 0.000 1.446 505 H CA -1.100 54.966 56.048 0.031 0.000 1.179 505 H CB -0.061 29.700 29.762 -0.002 0.000 1.806 505 H HN -0.175 nan 8.280 nan 0.000 0.467 506 D N 0.084 120.565 120.400 0.134 0.000 2.358 506 D HA 0.449 5.078 4.640 -0.019 0.000 0.244 506 D C 0.283 176.738 176.300 0.257 0.000 1.163 506 D CA 0.348 54.425 54.000 0.129 0.000 0.945 506 D CB 1.055 41.896 40.800 0.069 0.000 1.152 506 D HN 0.872 nan 8.370 nan 0.000 0.451 507 A N 2.585 125.583 122.820 0.296 0.000 2.566 507 A HA 0.079 4.388 4.320 -0.019 0.000 0.245 507 A C 0.580 178.242 177.584 0.130 0.000 1.056 507 A CA 0.106 52.311 52.037 0.280 0.000 0.757 507 A CB -0.114 19.140 19.000 0.424 0.000 0.979 507 A HN 0.605 nan 8.150 nan 0.000 0.508 508 R N 1.386 121.905 120.500 0.032 0.000 2.566 508 R HA 0.219 4.548 4.340 -0.019 0.000 0.273 508 R C -0.271 175.829 176.300 -0.333 0.000 0.981 508 R CA 0.705 56.655 56.100 -0.251 0.000 1.091 508 R CB 0.186 30.250 30.300 -0.394 0.000 0.924 508 R HN 0.615 nan 8.270 nan 0.000 0.411 509 V N 5.656 125.285 119.914 -0.475 0.000 2.715 509 V HA 0.589 4.698 4.120 -0.019 0.000 0.310 509 V C -1.173 174.663 176.094 -0.430 0.000 1.054 509 V CA -0.669 61.381 62.300 -0.417 0.000 0.928 509 V CB 1.265 32.701 31.823 -0.645 0.000 1.007 509 V HN 0.636 nan 8.190 nan 0.000 0.437 510 F N 3.004 122.977 119.950 0.038 0.000 2.522 510 F HA 0.691 5.207 4.527 -0.019 0.000 0.324 510 F C 1.081 176.943 175.800 0.104 0.000 1.077 510 F CA 0.077 58.134 58.000 0.096 0.000 0.944 510 F CB 2.003 41.031 39.000 0.047 0.000 1.175 510 F HN 0.787 nan 8.300 nan 0.000 0.468 511 G N 1.507 110.505 108.800 0.330 0.000 2.305 511 G HA2 -0.049 3.900 3.960 -0.019 0.000 0.287 511 G HA3 -0.049 3.900 3.960 -0.019 0.000 0.287 511 G C -0.003 174.995 174.900 0.164 0.000 1.036 511 G CA 0.064 45.297 45.100 0.222 0.000 0.887 511 G HN 1.022 nan 8.290 nan 0.000 0.505 512 A N -0.606 122.314 122.820 0.167 0.000 2.322 512 A HA 0.647 4.956 4.320 -0.019 0.000 0.269 512 A C 0.514 178.114 177.584 0.027 0.000 1.094 512 A CA -0.093 51.930 52.037 -0.024 0.000 0.807 512 A CB 0.469 19.260 19.000 -0.348 0.000 1.047 512 A HN 0.550 nan 8.150 nan 0.000 0.487 513 N N 0.545 119.237 118.700 -0.013 0.000 2.498 513 N HA 0.514 5.243 4.740 -0.019 0.000 0.287 513 N C 0.365 175.868 175.510 -0.011 0.000 1.097 513 N CA -0.505 52.559 53.050 0.023 0.000 0.973 513 N CB 0.363 38.865 38.487 0.026 0.000 1.153 513 N HN 0.724 nan 8.380 nan 0.000 0.472 514 L N 0.115 121.364 121.223 0.043 0.000 5.891 514 L HA -0.365 3.963 4.340 -0.019 0.000 0.053 514 L C -0.457 176.417 176.870 0.008 0.000 2.528 514 L CA 1.012 55.873 54.840 0.036 0.000 1.612 514 L CB -1.256 40.806 42.059 0.004 0.000 2.817 514 L HN 0.303 nan 8.230 nan 0.000 0.990 515 V N 1.471 121.345 119.914 -0.067 0.000 2.376 515 V HA 0.330 4.439 4.120 -0.019 0.000 0.287 515 V C -2.087 173.937 176.094 -0.117 0.000 1.015 515 V CA -0.809 61.423 62.300 -0.114 0.000 0.834 515 V CB 1.375 33.071 31.823 -0.212 0.000 1.001 515 V HN 0.383 nan 8.190 nan 0.000 0.428 516 P HA 0.158 nan 4.420 nan 0.000 0.252 516 P C 1.094 178.512 177.300 0.196 0.000 1.727 516 P CA 0.062 63.165 63.100 0.004 0.000 1.134 516 P CB 1.137 32.774 31.700 -0.104 0.000 1.876 517 V N 2.981 122.928 119.914 0.056 0.000 2.278 517 V HA -0.366 3.743 4.120 -0.019 0.000 0.251 517 V C 3.009 179.237 176.094 0.223 0.000 1.062 517 V CA 3.141 65.427 62.300 -0.022 0.000 1.038 517 V CB -1.674 29.833 31.823 -0.528 0.000 0.646 517 V HN 0.476 nan 8.190 nan 0.000 0.447 518 K N -0.937 119.559 120.400 0.159 0.000 2.160 518 K HA -0.250 4.059 4.320 -0.019 0.000 0.206 518 K C 1.769 178.343 176.600 -0.044 0.000 1.047 518 K CA 2.013 58.340 56.287 0.067 0.000 0.930 518 K CB -1.003 31.434 32.500 -0.104 0.000 0.720 518 K HN 0.768 nan 8.250 nan 0.000 0.450 519 H N -2.138 116.997 119.070 0.108 0.000 2.536 519 H HA 0.225 4.769 4.556 -0.019 0.000 0.276 519 H C 0.261 175.482 175.328 -0.178 0.000 1.019 519 H CA 0.172 56.187 56.048 -0.055 0.000 1.159 519 H CB 0.107 29.768 29.762 -0.168 0.000 1.373 519 H HN 0.486 nan 8.280 nan 0.000 0.584 520 F N -0.953 119.112 119.950 0.191 0.000 2.706 520 F HA 0.091 4.607 4.527 -0.018 0.000 0.308 520 F C 1.293 177.216 175.800 0.205 0.000 1.095 520 F CA -0.298 57.832 58.000 0.217 0.000 1.244 520 F CB 0.273 39.403 39.000 0.216 0.000 1.063 520 F HN 0.178 nan 8.300 nan 0.000 0.582 521 H N 2.676 121.814 119.070 0.113 0.000 2.848 521 H HA 0.464 5.009 4.556 -0.019 0.000 0.317 521 H C -0.360 174.859 175.328 -0.181 0.000 1.046 521 H CA -0.110 55.774 56.048 -0.273 0.000 1.470 521 H CB 0.509 30.138 29.762 -0.222 0.000 1.483 521 H HN 0.191 nan 8.280 nan 0.000 0.548 522 I N 3.252 123.641 120.570 -0.303 0.000 2.894 522 I HA 0.512 4.671 4.170 -0.019 0.000 0.302 522 I C -2.925 173.049 176.117 -0.239 0.000 1.188 522 I CA -2.780 58.389 61.300 -0.219 0.000 1.014 522 I CB 2.521 40.481 38.000 -0.068 0.000 1.242 522 I HN 0.382 nan 8.210 nan 0.000 0.430 523 P HA 0.466 nan 4.420 nan 0.000 0.274 523 P C -1.043 176.245 177.300 -0.019 0.000 1.231 523 P CA -0.201 62.853 63.100 -0.077 0.000 0.790 523 P CB 1.498 33.174 31.700 -0.040 0.000 0.951 524 A N 2.903 125.750 122.820 0.045 0.000 2.488 524 A HA 0.641 4.949 4.320 -0.019 0.000 0.295 524 A C -1.625 176.086 177.584 0.212 0.000 1.045 524 A CA -0.632 51.439 52.037 0.057 0.000 0.703 524 A CB 1.395 20.312 19.000 -0.138 0.000 1.271 524 A HN 0.587 nan 8.150 nan 0.000 0.400 525 L N 3.916 125.244 121.223 0.176 0.000 2.438 525 L HA 0.646 4.974 4.340 -0.019 0.000 0.270 525 L C -1.688 175.306 176.870 0.207 0.000 0.972 525 L CA -0.482 54.475 54.840 0.195 0.000 0.831 525 L CB 1.463 43.596 42.059 0.124 0.000 1.273 525 L HN 0.759 nan 8.230 nan 0.000 0.405 526 I N 5.997 126.708 120.570 0.234 0.000 2.354 526 I HA 0.489 4.647 4.170 -0.019 0.000 0.292 526 I C -0.422 175.857 176.117 0.271 0.000 0.989 526 I CA -0.425 61.022 61.300 0.245 0.000 1.188 526 I CB 2.156 40.288 38.000 0.221 0.000 1.342 526 I HN 0.524 nan 8.210 nan 0.000 0.457 527 I N 4.777 125.515 120.570 0.279 0.000 2.802 527 I HA 0.880 5.038 4.170 -0.019 0.000 0.298 527 I C -0.562 175.704 176.117 0.249 0.000 1.176 527 I CA -0.058 61.392 61.300 0.251 0.000 1.025 527 I CB 2.259 40.377 38.000 0.197 0.000 1.243 527 I HN 0.701 nan 8.210 nan 0.000 0.424 528 G N 3.146 112.002 108.800 0.094 0.000 2.340 528 G HA2 0.439 4.388 3.960 -0.019 0.000 0.300 528 G HA3 0.439 4.388 3.960 -0.019 0.000 0.300 528 G C -1.260 173.543 174.900 -0.163 0.000 1.488 528 G CA -0.342 44.635 45.100 -0.205 0.000 0.878 528 G HN 0.746 nan 8.290 nan 0.000 0.618 529 K N 0.395 120.586 120.400 -0.348 0.000 2.524 529 K HA 0.455 4.764 4.320 -0.019 0.000 0.279 529 K C 1.055 177.606 176.600 -0.082 0.000 0.993 529 K CA 1.207 57.433 56.287 -0.103 0.000 1.030 529 K CB -0.286 32.139 32.500 -0.125 0.000 0.891 529 K HN 1.369 nan 8.250 nan 0.000 0.488 530 D N -1.305 119.087 120.400 -0.013 0.000 2.946 530 D HA -0.137 4.492 4.640 -0.019 0.000 0.202 530 D C -0.138 176.146 176.300 -0.028 0.000 1.068 530 D CA 1.246 55.232 54.000 -0.023 0.000 1.011 530 D CB -1.087 39.684 40.800 -0.049 0.000 1.105 530 D HN 0.576 nan 8.370 nan 0.000 0.425 531 I N 2.342 122.906 120.570 -0.009 0.000 2.312 531 I HA 0.096 4.255 4.170 -0.019 0.000 0.291 531 I C 1.000 177.129 176.117 0.021 0.000 1.031 531 I CA -0.199 61.114 61.300 0.022 0.000 1.293 531 I CB 0.852 38.910 38.000 0.096 0.000 1.403 531 I HN -0.136 nan 8.210 nan 0.000 0.484 532 Q N 7.464 127.245 119.800 -0.032 0.000 2.293 532 Q HA 0.374 4.703 4.340 -0.019 0.000 0.251 532 Q C -2.218 173.756 176.000 -0.044 0.000 0.930 532 Q CA -1.991 53.788 55.803 -0.041 0.000 0.893 532 Q CB 0.263 28.953 28.738 -0.079 0.000 1.215 532 Q HN 0.316 nan 8.270 nan 0.000 0.425 533 P HA 0.059 nan 4.420 nan 0.000 0.262 533 P C -0.441 176.821 177.300 -0.063 0.000 1.182 533 P CA 0.419 63.510 63.100 -0.015 0.000 0.761 533 P CB 0.441 32.135 31.700 -0.009 0.000 0.795 534 R N 1.194 121.659 120.500 -0.057 0.000 2.535 534 R HA 0.590 4.918 4.340 -0.019 0.000 0.274 534 R C -1.172 175.108 176.300 -0.033 0.000 1.090 534 R CA -0.756 55.277 56.100 -0.112 0.000 0.930 534 R CB 1.050 31.157 30.300 -0.322 0.000 1.223 534 R HN 0.277 nan 8.270 nan 0.000 0.441 535 K N 2.527 122.907 120.400 -0.034 0.000 2.268 535 K HA 0.193 4.502 4.320 -0.019 0.000 0.276 535 K C -0.866 175.729 176.600 -0.008 0.000 1.080 535 K CA -0.535 55.748 56.287 -0.007 0.000 0.910 535 K CB 1.110 33.609 32.500 -0.001 0.000 1.163 535 K HN 0.587 nan 8.250 nan 0.000 0.465 536 D N 2.181 122.582 120.400 0.002 0.000 2.427 536 D HA 0.201 4.829 4.640 -0.019 0.000 0.226 536 D C -0.633 175.710 176.300 0.072 0.000 1.076 536 D CA -0.432 53.587 54.000 0.032 0.000 0.849 536 D CB 1.259 42.093 40.800 0.057 0.000 1.052 536 D HN 0.486 nan 8.370 nan 0.000 0.515 537 D N 2.841 123.281 120.400 0.067 0.000 2.325 537 D HA 0.033 4.662 4.640 -0.019 0.000 0.225 537 D C 0.288 176.637 176.300 0.080 0.000 1.096 537 D CA -0.083 53.958 54.000 0.068 0.000 0.844 537 D CB 0.367 41.177 40.800 0.017 0.000 0.925 537 D HN 0.250 nan 8.370 nan 0.000 0.513 538 R N 0.882 121.458 120.500 0.128 0.000 2.401 538 R HA 0.265 4.593 4.340 -0.019 0.000 0.299 538 R C 0.513 176.910 176.300 0.163 0.000 1.064 538 R CA -0.246 55.929 56.100 0.126 0.000 1.000 538 R CB 1.018 31.411 30.300 0.156 0.000 0.973 538 R HN -0.006 nan 8.270 nan 0.000 0.438 539 I N 2.783 123.422 120.570 0.114 0.000 2.668 539 I HA 0.031 4.190 4.170 -0.019 0.000 0.285 539 I C 0.634 176.830 176.117 0.132 0.000 1.168 539 I CA 0.628 62.022 61.300 0.157 0.000 1.424 539 I CB 0.413 38.468 38.000 0.093 0.000 1.377 539 I HN 0.672 nan 8.210 nan 0.000 0.560 540 A N 5.694 128.616 122.820 0.170 0.000 2.593 540 A HA 0.668 4.977 4.320 -0.019 0.000 0.290 540 A C -1.150 176.487 177.584 0.088 0.000 1.126 540 A CA -0.813 51.277 52.037 0.088 0.000 0.695 540 A CB 1.406 20.438 19.000 0.053 0.000 1.290 540 A HN 0.731 nan 8.150 nan 0.000 0.414 541 N N -0.382 118.331 118.700 0.020 0.000 2.362 541 N HA 0.299 5.028 4.740 -0.019 0.000 0.299 541 N C 0.665 176.161 175.510 -0.022 0.000 1.170 541 N CA -0.611 52.457 53.050 0.030 0.000 0.825 541 N CB 1.160 39.660 38.487 0.021 0.000 1.299 541 N HN 0.729 nan 8.380 nan 0.000 0.502 542 N N 1.545 120.247 118.700 0.002 0.000 2.364 542 N HA -0.177 4.552 4.740 -0.019 0.000 0.183 542 N C 1.361 176.880 175.510 0.015 0.000 1.022 542 N CA 1.202 54.239 53.050 -0.021 0.000 0.883 542 N CB -0.679 37.820 38.487 0.019 0.000 0.965 542 N HN 0.716 nan 8.380 nan 0.000 0.438 543 I N -2.837 117.767 120.570 0.057 0.000 2.916 543 I HA 0.008 4.167 4.170 -0.019 0.000 0.267 543 I C -0.341 175.820 176.117 0.074 0.000 1.263 543 I CA 0.416 61.777 61.300 0.101 0.000 1.471 543 I CB -0.322 37.760 38.000 0.136 0.000 1.089 543 I HN -0.207 nan 8.210 nan 0.000 0.468 547 P HA -0.103 nan 4.420 nan 0.000 0.216 547 P C 1.322 178.637 177.300 0.026 0.000 1.150 547 P CA 1.683 64.798 63.100 0.026 0.000 0.837 547 P CB -0.265 31.454 31.700 0.032 0.000 0.786 548 T N 0.452 115.020 114.554 0.024 0.000 2.708 548 T HA -0.096 4.243 4.350 -0.019 0.000 0.266 548 T C 1.921 176.653 174.700 0.053 0.000 1.037 548 T CA 1.199 63.331 62.100 0.054 0.000 1.146 548 T CB -0.863 68.004 68.868 -0.002 0.000 0.865 548 T HN 0.064 nan 8.240 nan 0.000 0.435 549 L N 0.337 121.561 121.223 0.000 0.000 2.056 549 L HA 0.023 4.351 4.340 -0.019 0.000 0.207 549 L C 2.515 179.370 176.870 -0.026 0.000 1.078 549 L CA 0.930 55.763 54.840 -0.011 0.000 0.749 549 L CB -0.630 41.405 42.059 -0.040 0.000 0.901 549 L HN 0.219 nan 8.230 nan 0.000 0.433 550 L N -0.967 120.225 121.223 -0.051 0.000 2.079 550 L HA -0.253 4.076 4.340 -0.019 0.000 0.210 550 L C 2.819 179.691 176.870 0.003 0.000 1.081 550 L CA 1.382 56.184 54.840 -0.064 0.000 0.752 550 L CB -0.543 41.474 42.059 -0.071 0.000 0.896 550 L HN 0.266 nan 8.230 nan 0.000 0.433 551 S N -0.122 115.601 115.700 0.038 0.000 2.383 551 S HA -0.088 4.371 4.470 -0.019 0.000 0.227 551 S C 1.952 176.628 174.600 0.127 0.000 1.026 551 S CA 0.928 59.175 58.200 0.078 0.000 0.981 551 S CB -0.087 63.167 63.200 0.091 0.000 0.818 551 S HN 0.288 nan 8.310 nan 0.000 0.472 552 L N 1.446 122.739 121.223 0.116 0.000 2.156 552 L HA 0.046 4.375 4.340 -0.019 0.000 0.208 552 L C 2.075 178.966 176.870 0.034 0.000 1.095 552 L CA 1.046 55.947 54.840 0.102 0.000 0.770 552 L CB -0.414 41.706 42.059 0.103 0.000 0.914 552 L HN 0.507 nan 8.230 nan 0.000 0.439 553 I N -3.766 116.832 120.570 0.047 0.000 3.793 553 I HA 0.333 4.492 4.170 -0.019 0.000 0.315 553 I C 1.199 177.450 176.117 0.224 0.000 1.275 553 I CA 0.562 61.892 61.300 0.050 0.000 1.214 553 I CB -0.195 37.805 38.000 0.000 0.000 1.018 553 I HN 0.188 nan 8.210 nan 0.000 0.439 554 G N 1.616 110.579 108.800 0.271 0.000 2.142 554 G HA2 -0.186 3.762 3.960 -0.019 0.000 0.225 554 G HA3 -0.186 3.762 3.960 -0.019 0.000 0.225 554 G C -0.079 174.882 174.900 0.101 0.000 1.015 554 G CA 0.052 45.285 45.100 0.222 0.000 0.716 554 G HN 0.298 nan 8.290 nan 0.000 0.508 555 V N 1.320 121.270 119.914 0.061 0.000 2.347 555 V HA 0.370 4.479 4.120 -0.019 0.000 0.280 555 V C 0.033 176.123 176.094 -0.006 0.000 1.021 555 V CA -1.122 61.186 62.300 0.014 0.000 0.847 555 V CB 1.501 33.292 31.823 -0.053 0.000 0.990 555 V HN 0.267 nan 8.190 nan 0.000 0.444 556 D N 4.060 124.456 120.400 -0.007 0.000 2.455 556 D HA 0.402 5.031 4.640 -0.019 0.000 0.241 556 D C 0.253 176.535 176.300 -0.030 0.000 1.138 556 D CA 0.403 54.391 54.000 -0.019 0.000 0.877 556 D CB 1.505 42.293 40.800 -0.021 0.000 1.187 556 D HN 0.725 nan 8.370 nan 0.000 0.451 557 A N 2.960 125.756 122.820 -0.040 0.000 2.431 557 A HA 0.262 4.571 4.320 -0.019 0.000 0.318 557 A C 0.043 177.580 177.584 -0.079 0.000 1.330 557 A CA -0.774 51.235 52.037 -0.047 0.000 0.804 557 A CB 0.356 19.331 19.000 -0.041 0.000 1.135 557 A HN 0.380 nan 8.150 nan 0.000 0.483 558 K N 2.760 123.115 120.400 -0.076 0.000 2.244 558 K HA 0.437 4.746 4.320 -0.019 0.000 0.263 558 K C -0.146 176.360 176.600 -0.156 0.000 1.103 558 K CA 0.210 56.433 56.287 -0.107 0.000 0.966 558 K CB 0.259 32.713 32.500 -0.076 0.000 1.429 558 K HN 0.769 nan 8.250 nan 0.000 0.434 559 T N 0.794 115.195 114.554 -0.255 0.000 2.841 559 T HA 0.604 4.943 4.350 -0.019 0.000 0.296 559 T C -2.894 171.517 174.700 -0.482 0.000 1.166 559 T CA -1.898 59.898 62.100 -0.507 0.000 1.007 559 T CB 1.938 70.375 68.868 -0.718 0.000 1.253 559 T HN 0.238 nan 8.240 nan 0.000 0.511 563 G N 2.116 110.984 108.800 0.114 0.000 2.594 563 G HA2 0.516 4.465 3.960 -0.019 0.000 0.243 563 G HA3 0.516 4.465 3.960 -0.019 0.000 0.243 563 G C -0.406 174.529 174.900 0.059 0.000 1.229 563 G CA -0.178 44.974 45.100 0.088 0.000 0.843 563 G HN 0.189 nan 8.290 nan 0.000 0.578 564 R N 0.182 120.713 120.500 0.053 0.000 2.410 564 R HA 0.268 4.596 4.340 -0.019 0.000 0.288 564 R C -0.163 176.173 176.300 0.059 0.000 1.051 564 R CA -0.618 55.514 56.100 0.054 0.000 1.021 564 R CB 1.046 31.386 30.300 0.068 0.000 1.032 564 R HN 0.515 nan 8.270 nan 0.000 0.481 565 D N 3.112 123.550 120.400 0.062 0.000 2.393 565 D HA 0.041 4.670 4.640 -0.019 0.000 0.232 565 D C 0.222 176.610 176.300 0.147 0.000 1.192 565 D CA -0.009 54.043 54.000 0.088 0.000 0.882 565 D CB 0.595 41.432 40.800 0.062 0.000 1.038 565 D HN 0.464 nan 8.370 nan 0.000 0.499 566 L N 3.010 124.362 121.223 0.216 0.000 2.612 566 L HA 0.018 4.346 4.340 -0.019 0.000 0.230 566 L C 2.224 179.398 176.870 0.507 0.000 1.140 566 L CA 0.396 55.441 54.840 0.341 0.000 0.896 566 L CB -0.204 42.088 42.059 0.388 0.000 1.065 566 L HN 0.447 nan 8.230 nan 0.000 0.447 567 T N -3.581 111.227 114.554 0.423 0.000 3.072 567 T HA -0.018 4.321 4.350 -0.019 0.000 0.266 567 T C 0.847 175.623 174.700 0.126 0.000 1.127 567 T CA 0.460 62.732 62.100 0.287 0.000 1.107 567 T CB -0.031 68.974 68.868 0.228 0.000 0.910 567 T HN 0.187 nan 8.240 nan 0.000 0.513 568 K N 1.536 122.015 120.400 0.132 0.000 2.221 568 K HA 0.552 4.860 4.320 -0.019 0.000 0.243 568 K C -2.903 173.743 176.600 0.077 0.000 0.968 568 K CA -2.606 53.727 56.287 0.075 0.000 0.846 568 K CB 1.039 33.575 32.500 0.059 0.000 1.141 568 K HN -0.031 nan 8.250 nan 0.000 0.434 569 P HA 0.033 nan 4.420 nan 0.000 0.267 569 P C -1.344 175.989 177.300 0.055 0.000 1.200 569 P CA -0.234 62.892 63.100 0.043 0.000 0.772 569 P CB 0.400 32.114 31.700 0.023 0.000 0.855 570 L N 1.987 123.245 121.223 0.058 0.000 2.482 570 L HA 0.644 4.973 4.340 -0.019 0.000 0.269 570 L C -0.600 176.298 176.870 0.046 0.000 0.967 570 L CA -0.730 54.146 54.840 0.060 0.000 0.851 570 L CB 1.370 43.479 42.059 0.084 0.000 1.242 570 L HN 0.438 nan 8.230 nan 0.000 0.404 571 A N 4.429 127.271 122.820 0.038 0.000 2.483 571 A HA 0.302 4.611 4.320 -0.019 0.000 0.238 571 A C 1.242 178.843 177.584 0.028 0.000 1.070 571 A CA 0.049 52.103 52.037 0.028 0.000 0.770 571 A CB 0.221 19.236 19.000 0.026 0.000 1.008 571 A HN 0.935 nan 8.150 nan 0.000 0.497 572 R N 0.446 120.957 120.500 0.018 0.000 2.117 572 R HA -0.172 4.157 4.340 -0.019 0.000 0.243 572 R C 1.804 178.115 176.300 0.017 0.000 1.143 572 R CA 1.874 57.980 56.100 0.011 0.000 0.968 572 R CB -0.067 30.232 30.300 -0.002 0.000 0.863 572 R HN 0.961 nan 8.270 nan 0.000 0.444 573 E N 0.028 120.243 120.200 0.024 0.000 2.418 573 E HA -0.146 4.192 4.350 -0.019 0.000 0.197 573 E C 0.348 176.977 176.600 0.048 0.000 1.026 573 E CA 0.939 57.359 56.400 0.034 0.000 0.862 573 E CB 0.064 29.783 29.700 0.032 0.000 0.799 573 E HN 0.291 nan 8.360 nan 0.000 0.518 574 D N 1.378 121.806 120.400 0.046 0.000 2.354 574 D HA 0.038 4.667 4.640 -0.019 0.000 0.209 574 D C -0.089 176.241 176.300 0.049 0.000 1.015 574 D CA 0.095 54.130 54.000 0.058 0.000 0.867 574 D CB 0.182 41.016 40.800 0.057 0.000 0.933 574 D HN 0.329 nan 8.370 nan 0.000 0.520 575 E N 1.536 121.757 120.200 0.035 0.000 2.452 575 E HA 0.166 4.505 4.350 -0.019 0.000 0.261 575 E C 0.298 176.886 176.600 -0.020 0.000 0.987 575 E CA 0.460 56.872 56.400 0.021 0.000 0.926 575 E CB 0.542 30.251 29.700 0.016 0.000 0.934 575 E HN 0.126 nan 8.360 nan 0.000 0.452 576 R N 0.621 121.078 120.500 -0.073 0.000 2.709 576 R HA 0.759 5.088 4.340 -0.019 0.000 0.270 576 R C -1.862 174.266 176.300 -0.287 0.000 1.038 576 R CA -0.670 55.279 56.100 -0.252 0.000 0.872 576 R CB 0.848 30.919 30.300 -0.382 0.000 1.259 576 R HN 0.452 nan 8.270 nan 0.000 0.473 581 Y N 5.517 125.912 120.300 0.159 0.000 2.721 581 Y HA 0.404 4.943 4.550 -0.019 0.000 0.328 581 Y C 0.102 176.052 175.900 0.084 0.000 1.003 581 Y CA -0.051 58.200 58.100 0.251 0.000 1.275 581 Y CB 0.248 38.881 38.460 0.288 0.000 1.097 581 Y HN 0.886 nan 8.280 nan 0.000 0.514 582 D N 1.926 122.167 120.400 -0.264 0.000 4.134 582 D HA -0.402 4.227 4.640 -0.019 0.000 0.141 582 D C 1.253 177.458 176.300 -0.158 0.000 0.779 582 D CA 2.669 56.511 54.000 -0.262 0.000 1.126 582 D CB -0.667 39.902 40.800 -0.384 0.000 0.523 582 D HN 0.487 nan 8.370 nan 0.000 0.513 583 K N 0.740 121.036 120.400 -0.173 0.000 2.426 583 K HA 0.089 4.398 4.320 -0.019 0.000 0.193 583 K C 0.779 177.368 176.600 -0.019 0.000 1.028 583 K CA 0.750 56.877 56.287 -0.266 0.000 1.047 583 K CB -0.348 31.933 32.500 -0.365 0.000 0.821 583 K HN 0.391 nan 8.250 nan 0.000 0.513 584 N N -0.096 118.666 118.700 0.103 0.000 2.456 584 N HA 0.445 5.174 4.740 -0.019 0.000 0.288 584 N C -1.461 174.160 175.510 0.185 0.000 1.059 584 N CA -0.711 52.453 53.050 0.190 0.000 0.946 584 N CB 1.039 39.635 38.487 0.182 0.000 1.150 584 N HN 0.322 nan 8.380 nan 0.000 0.479 585 F N 0.525 120.440 119.950 -0.058 0.000 2.482 585 F HA 0.675 5.190 4.527 -0.019 0.000 0.331 585 F C 0.270 175.956 175.800 -0.190 0.000 1.115 585 F CA -0.599 57.304 58.000 -0.162 0.000 0.955 585 F CB 1.265 40.082 39.000 -0.305 0.000 1.136 585 F HN 0.421 nan 8.300 nan 0.000 0.452 586 G N 4.435 112.717 108.800 -0.863 0.000 2.452 586 G HA2 0.411 4.359 3.960 -0.019 0.000 0.324 586 G HA3 0.411 4.359 3.960 -0.019 0.000 0.324 586 G C -2.529 171.867 174.900 -0.840 0.000 1.214 586 G CA -0.580 44.116 45.100 -0.675 0.000 0.947 586 G HN 0.655 nan 8.290 nan 0.000 0.478 587 Y N 2.574 122.557 120.300 -0.529 0.000 2.376 587 Y HA 0.523 5.061 4.550 -0.019 0.000 0.326 587 Y C -0.709 175.018 175.900 -0.289 0.000 0.970 587 Y CA -0.954 56.931 58.100 -0.358 0.000 1.248 587 Y CB 1.633 40.038 38.460 -0.090 0.000 1.117 587 Y HN 0.512 nan 8.280 nan 0.000 0.476 588 L N 6.859 127.769 121.223 -0.520 0.000 2.275 588 L HA 0.656 4.985 4.340 -0.019 0.000 0.288 588 L C -0.044 176.634 176.870 -0.321 0.000 1.046 588 L CA 0.164 54.745 54.840 -0.430 0.000 0.805 588 L CB 1.071 42.743 42.059 -0.646 0.000 1.193 588 L HN 0.723 nan 8.230 nan 0.000 0.426 589 T N 1.143 115.642 114.554 -0.092 0.000 2.858 589 T HA 0.485 4.824 4.350 -0.019 0.000 0.285 589 T C 0.970 175.750 174.700 0.134 0.000 1.052 589 T CA -0.794 61.311 62.100 0.009 0.000 1.009 589 T CB 1.242 70.156 68.868 0.077 0.000 1.241 589 T HN 0.487 nan 8.240 nan 0.000 0.542 590 R N 0.458 121.020 120.500 0.104 0.000 2.237 590 R HA 0.034 4.363 4.340 -0.019 0.000 0.219 590 R C 0.720 177.116 176.300 0.160 0.000 1.080 590 R CA 1.133 57.295 56.100 0.104 0.000 0.995 590 R CB -0.450 29.841 30.300 -0.016 0.000 0.875 590 R HN 0.693 nan 8.270 nan 0.000 0.462 591 D N -0.378 120.098 120.400 0.126 0.000 2.454 591 D HA 0.033 4.662 4.640 -0.019 0.000 0.219 591 D C -0.238 176.121 176.300 0.098 0.000 1.081 591 D CA 0.272 54.333 54.000 0.102 0.000 0.867 591 D CB 0.444 41.285 40.800 0.067 0.000 1.054 591 D HN 0.297 nan 8.370 nan 0.000 0.500 592 N N 0.142 118.900 118.700 0.096 0.000 2.823 592 N HA 0.440 5.169 4.740 -0.019 0.000 0.251 592 N C -1.746 173.783 175.510 0.031 0.000 1.392 592 N CA -0.877 52.211 53.050 0.064 0.000 0.864 592 N CB 1.767 40.287 38.487 0.055 0.000 1.481 592 N HN -0.103 nan 8.380 nan 0.000 0.508 593 L N 0.126 121.348 121.223 -0.002 0.000 2.406 593 L HA 0.779 5.108 4.340 -0.019 0.000 0.272 593 L C -1.839 175.008 176.870 -0.038 0.000 0.980 593 L CA -0.709 54.091 54.840 -0.066 0.000 0.831 593 L CB 1.913 43.886 42.059 -0.143 0.000 1.253 593 L HN 0.519 nan 8.230 nan 0.000 0.406 594 V N 5.663 125.564 119.914 -0.022 0.000 2.417 594 V HA 0.618 4.727 4.120 -0.019 0.000 0.291 594 V C -0.500 175.571 176.094 -0.039 0.000 1.024 594 V CA -0.616 61.679 62.300 -0.009 0.000 0.861 594 V CB 1.865 33.700 31.823 0.021 0.000 0.985 594 V HN 0.551 nan 8.190 nan 0.000 0.436 595 V N 6.505 126.396 119.914 -0.039 0.000 2.448 595 V HA 0.507 4.616 4.120 -0.019 0.000 0.295 595 V C -0.314 175.774 176.094 -0.009 0.000 1.025 595 V CA -0.511 61.761 62.300 -0.046 0.000 0.859 595 V CB 1.775 33.566 31.823 -0.053 0.000 0.988 595 V HN 0.638 nan 8.190 nan 0.000 0.431 596 L N 4.907 126.116 121.223 -0.023 0.000 2.296 596 L HA 0.734 5.062 4.340 -0.019 0.000 0.286 596 L C 0.200 177.133 176.870 0.104 0.000 1.023 596 L CA -0.126 54.684 54.840 -0.049 0.000 0.812 596 L CB 1.840 43.671 42.059 -0.380 0.000 1.223 596 L HN 0.768 nan 8.230 nan 0.000 0.421 597 S N 2.121 117.957 115.700 0.226 0.000 2.671 597 S HA 0.736 5.195 4.470 -0.019 0.000 0.299 597 S C -2.834 171.969 174.600 0.337 0.000 1.116 597 S CA -1.910 56.462 58.200 0.287 0.000 0.912 597 S CB 1.798 65.098 63.200 0.166 0.000 1.130 597 S HN 0.249 nan 8.310 nan 0.000 0.501 598 P HA 0.276 nan 4.420 nan 0.000 0.267 598 P C 0.922 178.338 177.300 0.194 0.000 1.201 598 P CA 1.323 64.596 63.100 0.288 0.000 0.775 598 P CB -0.011 31.874 31.700 0.310 0.000 0.854 599 G N 0.984 109.873 108.800 0.148 0.000 2.143 599 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.248 599 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.248 599 G C 0.244 175.203 174.900 0.099 0.000 0.991 599 G CA 0.338 45.493 45.100 0.092 0.000 0.689 599 G HN 0.630 nan 8.290 nan 0.000 0.522 600 E N -2.123 118.162 120.200 0.141 0.000 2.586 600 E HA -0.252 4.087 4.350 -0.019 0.000 0.259 600 E C 0.941 177.614 176.600 0.122 0.000 1.107 600 E CA 1.204 57.692 56.400 0.147 0.000 0.754 600 E CB -1.971 27.786 29.700 0.096 0.000 1.335 600 E HN 1.596 nan 8.360 nan 0.000 0.411 601 K N 0.494 120.972 120.400 0.131 0.000 2.249 601 K HA 0.539 4.848 4.320 -0.019 0.000 0.280 601 K C -0.173 176.480 176.600 0.089 0.000 1.033 601 K CA 0.042 56.387 56.287 0.096 0.000 0.946 601 K CB 1.367 33.921 32.500 0.090 0.000 1.005 601 K HN 0.072 nan 8.250 nan 0.000 0.469 602 V N 2.144 122.092 119.914 0.058 0.000 2.483 602 V HA 0.467 4.576 4.120 -0.019 0.000 0.297 602 V C -0.339 175.772 176.094 0.027 0.000 1.027 602 V CA -0.867 61.456 62.300 0.038 0.000 0.855 602 V CB 1.809 33.649 31.823 0.028 0.000 0.995 602 V HN 0.898 nan 8.190 nan 0.000 0.424 603 S N 3.020 118.732 115.700 0.020 0.000 2.472 603 S HA 0.829 5.288 4.470 -0.019 0.000 0.303 603 S C 0.155 174.757 174.600 0.003 0.000 1.099 603 S CA -0.549 57.658 58.200 0.012 0.000 1.077 603 S CB 1.925 65.132 63.200 0.011 0.000 1.031 603 S HN 0.981 nan 8.310 nan 0.000 0.487 607 Y N 2.343 122.572 120.300 -0.118 0.000 2.328 607 Y HA 0.522 5.061 4.550 -0.019 0.000 0.337 607 Y C -0.169 175.589 175.900 -0.237 0.000 1.008 607 Y CA -0.897 57.042 58.100 -0.269 0.000 1.129 607 Y CB 1.732 39.884 38.460 -0.513 0.000 1.185 607 Y HN 0.622 nan 8.280 nan 0.000 0.476 608 D N 5.372 125.358 120.400 -0.690 0.000 2.347 608 D HA 0.073 4.701 4.640 -0.019 0.000 0.235 608 D C 0.207 176.091 176.300 -0.694 0.000 1.149 608 D CA 0.145 53.877 54.000 -0.446 0.000 0.850 608 D CB 0.275 40.898 40.800 -0.296 0.000 1.061 608 D HN 0.578 nan 8.370 nan 0.000 0.487 609 F N 1.906 121.677 119.950 -0.299 0.000 2.259 609 F HA -0.012 4.503 4.527 -0.019 0.000 0.298 609 F C 2.190 177.927 175.800 -0.104 0.000 1.088 609 F CA 0.677 58.599 58.000 -0.129 0.000 1.358 609 F CB 0.093 39.120 39.000 0.045 0.000 1.040 609 F HN 0.426 nan 8.300 nan 0.000 0.505 610 E N -0.655 119.587 120.200 0.071 0.000 2.016 610 E HA -0.175 4.164 4.350 -0.019 0.000 0.190 610 E C 2.351 178.927 176.600 -0.040 0.000 0.985 610 E CA 1.382 57.797 56.400 0.024 0.000 0.802 610 E CB -0.427 29.284 29.700 0.019 0.000 0.762 610 E HN 0.124 nan 8.360 nan 0.000 0.448 611 S N -0.217 115.422 115.700 -0.100 0.000 2.399 611 S HA -0.171 4.288 4.470 -0.019 0.000 0.231 611 S C 0.406 174.906 174.600 -0.166 0.000 1.022 611 S CA 0.974 59.100 58.200 -0.124 0.000 0.983 611 S CB -0.079 63.035 63.200 -0.144 0.000 0.803 611 S HN 0.239 nan 8.310 nan 0.000 0.480 612 Q N 0.691 120.310 119.800 -0.302 0.000 2.487 612 Q HA -0.143 4.185 4.340 -0.019 0.000 0.279 612 Q C -0.081 175.732 176.000 -0.311 0.000 1.228 612 Q CA 0.844 56.446 55.803 -0.334 0.000 0.873 612 Q CB -2.487 26.219 28.738 -0.054 0.000 1.260 612 Q HN 0.735 nan 8.270 nan 0.000 0.471 616 P HA 0.546 nan 4.420 nan 0.000 0.267 616 P C -0.857 176.447 177.300 0.006 0.000 1.200 616 P CA -0.239 62.864 63.100 0.004 0.000 0.772 616 P CB 0.460 32.163 31.700 0.005 0.000 0.855 617 L N 1.099 122.328 121.223 0.009 0.000 2.611 617 L HA 0.288 4.617 4.340 -0.019 0.000 0.260 617 L C -1.182 175.695 176.870 0.012 0.000 0.924 617 L CA -0.409 54.438 54.840 0.012 0.000 0.901 617 L CB 1.817 43.886 42.059 0.017 0.000 1.369 617 L HN 0.201 nan 8.230 nan 0.000 0.415 618 E N 3.879 124.086 120.200 0.011 0.000 2.283 618 E HA 0.626 4.965 4.350 -0.019 0.000 0.278 618 E C -0.610 175.996 176.600 0.011 0.000 1.027 618 E CA -0.301 56.105 56.400 0.010 0.000 0.843 618 E CB 2.121 31.827 29.700 0.009 0.000 1.062 618 E HN 0.509 nan 8.360 nan 0.000 0.401 619 V N -2.743 117.177 119.914 0.009 0.000 3.130 619 V HA 0.604 4.713 4.120 -0.019 0.000 0.310 619 V C 0.189 176.286 176.094 0.005 0.000 1.158 619 V CA -0.868 61.438 62.300 0.010 0.000 1.029 619 V CB 1.050 32.880 31.823 0.012 0.000 1.057 619 V HN 0.727 nan 8.190 nan 0.000 0.436 620 D N 0.200 120.602 120.400 0.004 0.000 2.419 620 D HA 0.433 5.062 4.640 -0.019 0.000 0.236 620 D C 1.303 177.599 176.300 -0.007 0.000 1.165 620 D CA 0.661 54.660 54.000 -0.001 0.000 0.882 620 D CB 0.457 41.257 40.800 -0.001 0.000 1.201 620 D HN 1.499 nan 8.370 nan 0.000 0.443 621 E N -0.587 119.608 120.200 -0.009 0.000 2.160 621 E HA -0.153 4.186 4.350 -0.019 0.000 0.195 621 E C 2.399 178.985 176.600 -0.023 0.000 0.991 621 E CA 2.066 58.458 56.400 -0.014 0.000 0.810 621 E CB -1.021 28.673 29.700 -0.011 0.000 0.742 621 E HN 0.911 nan 8.360 nan 0.000 0.466 622 S N -0.106 115.580 115.700 -0.023 0.000 2.419 622 S HA -0.101 4.357 4.470 -0.019 0.000 0.233 622 S C 2.192 176.764 174.600 -0.045 0.000 1.016 622 S CA 1.281 59.461 58.200 -0.032 0.000 0.974 622 S CB -0.217 62.969 63.200 -0.023 0.000 0.786 622 S HN 0.400 nan 8.310 nan 0.000 0.492 623 V N 1.860 121.754 119.914 -0.033 0.000 2.407 623 V HA -0.002 4.107 4.120 -0.019 0.000 0.245 623 V C 2.417 178.472 176.094 -0.065 0.000 1.041 623 V CA 1.442 63.720 62.300 -0.037 0.000 1.040 623 V CB -0.662 31.159 31.823 -0.003 0.000 0.671 623 V HN 0.478 nan 8.190 nan 0.000 0.455 624 I N 0.311 120.852 120.570 -0.048 0.000 2.252 624 I HA -0.208 3.951 4.170 -0.019 0.000 0.245 624 I C 2.162 178.229 176.117 -0.083 0.000 1.102 624 I CA 1.522 62.790 61.300 -0.054 0.000 1.385 624 I CB -0.417 37.566 38.000 -0.028 0.000 1.064 624 I HN 0.300 nan 8.210 nan 0.000 0.414 625 D N 0.366 120.719 120.400 -0.079 0.000 2.178 625 D HA -0.159 4.470 4.640 -0.019 0.000 0.202 625 D C 2.197 178.417 176.300 -0.134 0.000 0.974 625 D CA 0.834 54.783 54.000 -0.085 0.000 0.841 625 D CB -0.204 40.559 40.800 -0.061 0.000 0.953 625 D HN 0.206 nan 8.370 nan 0.000 0.478 626 R N 0.517 120.910 120.500 -0.177 0.000 2.075 626 R HA -0.040 4.289 4.340 -0.019 0.000 0.232 626 R C 1.981 178.004 176.300 -0.462 0.000 1.126 626 R CA 1.320 57.254 56.100 -0.277 0.000 0.963 626 R CB -0.069 30.067 30.300 -0.273 0.000 0.858 626 R HN 0.103 nan 8.270 nan 0.000 0.435 627 A N 1.345 123.893 122.820 -0.454 0.000 1.855 627 A HA -0.180 4.129 4.320 -0.019 0.000 0.215 627 A C 2.102 179.558 177.584 -0.213 0.000 1.191 627 A CA 1.572 53.380 52.037 -0.381 0.000 0.613 627 A CB -0.512 18.408 19.000 -0.134 0.000 0.829 627 A HN 0.375 nan 8.150 nan 0.000 0.442 628 K N -0.359 119.928 120.400 -0.189 0.000 2.032 628 K HA -0.142 4.167 4.320 -0.019 0.000 0.209 628 K C 2.189 178.678 176.600 -0.185 0.000 1.048 628 K CA 1.350 57.526 56.287 -0.185 0.000 0.927 628 K CB -0.361 32.083 32.500 -0.093 0.000 0.712 628 K HN 0.372 nan 8.250 nan 0.000 0.441 629 A N 1.643 124.375 122.820 -0.147 0.000 1.908 629 A HA -0.213 4.096 4.320 -0.019 0.000 0.218 629 A C 1.850 179.376 177.584 -0.095 0.000 1.181 629 A CA 1.898 53.879 52.037 -0.094 0.000 0.627 629 A CB -0.666 18.277 19.000 -0.095 0.000 0.818 629 A HN 0.415 nan 8.150 nan 0.000 0.445 630 N N 0.031 118.633 118.700 -0.164 0.000 2.270 630 N HA -0.058 4.671 4.740 -0.019 0.000 0.181 630 N C 1.924 177.213 175.510 -0.369 0.000 1.016 630 N CA 1.206 54.197 53.050 -0.098 0.000 0.870 630 N CB -0.365 38.175 38.487 0.088 0.000 0.979 630 N HN 0.479 nan 8.380 nan 0.000 0.431 631 A N 1.227 123.505 122.820 -0.904 0.000 1.978 631 A HA -0.066 4.242 4.320 -0.019 0.000 0.220 631 A C 2.221 179.530 177.584 -0.458 0.000 1.170 631 A CA 0.995 52.164 52.037 -1.447 0.000 0.636 631 A CB -0.505 17.668 19.000 -1.378 0.000 0.810 631 A HN 0.205 nan 8.150 nan 0.000 0.448 632 L N -2.338 118.779 121.223 -0.178 0.000 2.446 632 L HA 0.051 4.379 4.340 -0.019 0.000 0.219 632 L C 2.249 179.158 176.870 0.065 0.000 1.116 632 L CA 0.338 55.187 54.840 0.014 0.000 0.844 632 L CB -0.327 41.768 42.059 0.061 0.000 0.970 632 L HN 0.478 nan 8.230 nan 0.000 0.457 633 F N 1.591 121.506 119.950 -0.058 0.000 2.075 633 F HA -0.239 4.277 4.527 -0.019 0.000 0.297 633 F C 2.465 178.293 175.800 0.047 0.000 1.113 633 F CA 1.507 59.532 58.000 0.040 0.000 1.218 633 F CB -0.353 38.661 39.000 0.024 0.000 0.984 633 F HN -0.004 nan 8.300 nan 0.000 0.472 634 A N -0.691 121.921 122.820 -0.347 0.000 1.908 634 A HA -0.227 4.081 4.320 -0.019 0.000 0.218 634 A C 2.392 179.909 177.584 -0.111 0.000 1.181 634 A CA 2.100 53.778 52.037 -0.599 0.000 0.627 634 A CB -1.569 16.944 19.000 -0.812 0.000 0.818 634 A HN 0.507 nan 8.150 nan 0.000 0.445 635 S N -0.772 114.889 115.700 -0.065 0.000 2.370 635 S HA -0.186 4.273 4.470 -0.019 0.000 0.226 635 S C 2.100 176.704 174.600 0.007 0.000 1.033 635 S CA 1.729 59.943 58.200 0.023 0.000 1.011 635 S CB -0.263 62.950 63.200 0.021 0.000 0.852 635 S HN 0.518 nan 8.310 nan 0.000 0.457 636 K N 0.764 121.118 120.400 -0.077 0.000 2.116 636 K HA 0.159 4.467 4.320 -0.019 0.000 0.203 636 K C 2.362 178.673 176.600 -0.481 0.000 1.052 636 K CA 0.987 57.145 56.287 -0.216 0.000 0.952 636 K CB -0.613 31.839 32.500 -0.080 0.000 0.729 636 K HN 0.437 nan 8.250 nan 0.000 0.446 637 A N 0.508 123.150 122.820 -0.296 0.000 1.930 637 A HA -0.191 4.117 4.320 -0.019 0.000 0.217 637 A C 2.107 179.672 177.584 -0.032 0.000 1.175 637 A CA 1.145 53.099 52.037 -0.138 0.000 0.627 637 A CB -0.678 18.273 19.000 -0.082 0.000 0.815 637 A HN 0.385 nan 8.150 nan 0.000 0.443 638 Y N 0.453 120.772 120.300 0.032 0.000 2.114 638 Y HA -0.271 4.267 4.550 -0.019 0.000 0.284 638 Y C 2.598 178.447 175.900 -0.084 0.000 1.143 638 Y CA 2.344 60.476 58.100 0.053 0.000 1.135 638 Y CB -0.384 38.139 38.460 0.106 0.000 0.980 638 Y HN 0.397 nan 8.280 nan 0.000 0.499 639 Q N -0.055 119.632 119.800 -0.188 0.000 2.152 639 Q HA -0.233 4.096 4.340 -0.019 0.000 0.206 639 Q C 1.241 177.001 176.000 -0.400 0.000 0.985 639 Q CA 1.716 57.343 55.803 -0.294 0.000 0.863 639 Q CB -0.217 28.399 28.738 -0.203 0.000 0.904 639 Q HN 0.615 nan 8.270 nan 0.000 0.422 640 N N -0.063 118.286 118.700 -0.585 0.000 2.205 640 N HA 0.055 4.784 4.740 -0.019 0.000 0.201 640 N C -0.775 174.459 175.510 -0.460 0.000 1.128 640 N CA 0.096 52.744 53.050 -0.670 0.000 0.867 640 N CB 0.610 38.356 38.487 -1.234 0.000 0.996 640 N HN 0.222 nan 8.380 nan 0.000 0.503 641 N N -0.202 118.320 118.700 -0.296 0.000 2.758 641 N HA -0.142 4.587 4.740 -0.019 0.000 0.248 641 N C -0.470 175.135 175.510 0.159 0.000 1.076 641 N CA 0.173 53.194 53.050 -0.048 0.000 0.696 641 N CB -1.325 37.147 38.487 -0.025 0.000 0.979 641 N HN 0.402 nan 8.380 nan 0.000 0.550 642 W N -1.008 120.338 121.300 0.078 0.000 3.256 642 W HA 0.279 4.927 4.660 -0.019 0.000 0.269 642 W C 0.564 177.170 176.519 0.144 0.000 1.310 642 W CA 0.103 57.516 57.345 0.115 0.000 1.673 642 W CB -0.510 29.046 29.460 0.159 0.000 1.115 642 W HN 0.337 nan 8.180 nan 0.000 0.686 643 Y N 0.901 121.232 120.300 0.051 0.000 2.666 643 Y HA 0.188 4.726 4.550 -0.019 0.000 0.264 643 Y C 1.075 176.682 175.900 -0.488 0.000 1.054 643 Y CA -0.890 57.061 58.100 -0.249 0.000 1.121 643 Y CB -0.319 37.858 38.460 -0.473 0.000 1.190 643 Y HN -0.234 nan 8.280 nan 0.000 0.587 644 S N -1.021 114.585 115.700 -0.157 0.000 2.645 644 S HA 0.160 4.618 4.470 -0.019 0.000 0.266 644 S C 1.116 175.687 174.600 -0.048 0.000 1.258 644 S CA 0.029 58.176 58.200 -0.088 0.000 0.990 644 S CB 1.277 64.481 63.200 0.006 0.000 0.967 644 S HN 0.350 nan 8.310 nan 0.000 0.556 645 S N -1.130 114.583 115.700 0.022 0.000 2.671 645 S HA 0.283 4.741 4.470 -0.019 0.000 0.220 645 S C 0.746 175.374 174.600 0.047 0.000 0.951 645 S CA -0.065 58.181 58.200 0.077 0.000 0.932 645 S CB -1.165 62.044 63.200 0.016 0.000 0.777 645 S HN 1.120 nan 8.310 nan 0.000 0.508 646 K N 1.102 121.515 120.400 0.021 0.000 2.401 646 K HA 0.671 4.980 4.320 -0.019 0.000 0.278 646 K C 0.237 176.840 176.600 0.003 0.000 1.018 646 K CA 0.292 56.586 56.287 0.012 0.000 0.981 646 K CB -0.398 32.109 32.500 0.012 0.000 0.933 646 K HN 0.887 nan 8.250 nan 0.000 0.477 647 R N 0.000 120.502 120.500 0.003 0.000 2.786 647 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 647 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 647 R CB 0.000 30.301 30.300 0.002 0.000 0.687 647 R HN 0.000 nan 8.270 nan 0.000 0.535