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 3mfe_1_C DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.721 174.700 0.036 0.000 1.109 302 T CA 0.000 62.124 62.100 0.040 0.000 1.349 302 T CB 0.000 68.905 68.868 0.061 0.000 0.612 303 I N 2.507 123.099 120.570 0.037 0.000 2.498 303 I HA 0.685 4.854 4.170 -0.000 0.000 0.290 303 I C -0.201 175.948 176.117 0.054 0.000 1.032 303 I CA -0.927 60.396 61.300 0.038 0.000 1.073 303 I CB 2.038 40.055 38.000 0.028 0.000 1.251 303 I HN 0.589 nan 8.210 nan 0.000 0.426 304 V N 2.671 122.623 119.914 0.063 0.000 2.960 304 V HA 1.053 5.173 4.120 -0.000 0.000 0.315 304 V C -0.493 175.654 176.094 0.088 0.000 1.087 304 V CA -0.702 61.646 62.300 0.080 0.000 0.982 304 V CB 1.751 33.623 31.823 0.083 0.000 1.039 304 V HN 0.875 nan 8.190 nan 0.000 0.437 305 A N 3.624 126.505 122.820 0.103 0.000 2.517 305 A HA 0.904 5.223 4.320 -0.000 0.000 0.297 305 A C -1.187 176.475 177.584 0.131 0.000 1.050 305 A CA -0.485 51.620 52.037 0.113 0.000 0.694 305 A CB 1.572 20.634 19.000 0.103 0.000 1.277 305 A HN 2.229 nan 8.150 nan 0.000 0.400 306 L N -1.001 120.318 121.223 0.160 0.000 2.434 306 L HA 0.782 5.122 4.340 -0.000 0.000 0.260 306 L C -0.718 176.302 176.870 0.249 0.000 0.983 306 L CA -0.768 54.191 54.840 0.198 0.000 0.820 306 L CB 1.632 43.837 42.059 0.243 0.000 1.361 306 L HN 0.486 nan 8.230 nan 0.000 0.410 307 K N 1.778 122.332 120.400 0.256 0.000 2.174 307 K HA 0.594 4.914 4.320 -0.000 0.000 0.275 307 K C -1.330 175.472 176.600 0.336 0.000 1.015 307 K CA -0.462 55.948 56.287 0.205 0.000 0.933 307 K CB 1.167 33.747 32.500 0.134 0.000 1.025 307 K HN 0.725 nan 8.250 nan 0.000 0.463 308 Y N -0.430 119.965 120.300 0.158 0.000 2.634 308 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 308 Y C -2.937 173.011 175.900 0.079 0.000 1.058 308 Y CA -3.697 54.463 58.100 0.099 0.000 1.081 308 Y CB 0.402 38.909 38.460 0.078 0.000 1.295 308 Y HN 0.372 nan 8.280 nan 0.000 0.487 309 P HA 0.263 nan 4.420 nan 0.000 0.269 309 P C 0.495 177.866 177.300 0.117 0.000 1.252 309 P CA 1.805 64.981 63.100 0.126 0.000 0.780 309 P CB 0.627 32.404 31.700 0.129 0.000 0.829 310 G N 2.231 111.016 108.800 -0.025 0.000 2.179 310 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 310 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 310 G C 0.326 175.154 174.900 -0.119 0.000 0.990 310 G CA -0.319 44.797 45.100 0.027 0.000 0.646 310 G HN 0.923 nan 8.290 nan 0.000 0.517 311 G N -2.191 106.227 108.800 -0.638 0.000 2.435 311 G HA2 0.674 4.633 3.960 -0.000 0.000 0.296 311 G HA3 0.674 4.633 3.960 -0.000 0.000 0.296 311 G C -1.520 172.967 174.900 -0.688 0.000 1.240 311 G CA 0.434 45.145 45.100 -0.648 0.000 0.872 311 G HN 1.564 nan 8.290 nan 0.000 0.480 312 V N -1.135 118.606 119.914 -0.288 0.000 3.087 312 V HA 0.817 4.937 4.120 -0.000 0.000 0.306 312 V C -1.327 174.919 176.094 0.254 0.000 1.187 312 V CA -0.543 61.777 62.300 0.033 0.000 0.999 312 V CB 1.935 33.794 31.823 0.060 0.000 1.049 312 V HN 1.541 nan 8.190 nan 0.000 0.431 313 V N 7.040 127.123 119.914 0.281 0.000 2.709 313 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 313 V C -0.814 175.378 176.094 0.163 0.000 1.062 313 V CA -0.489 61.953 62.300 0.236 0.000 0.901 313 V CB 1.872 33.837 31.823 0.236 0.000 1.003 313 V HN 1.023 nan 8.190 nan 0.000 0.425 314 M N 6.185 125.860 119.600 0.125 0.000 2.395 314 M HA 0.892 5.372 4.480 -0.000 0.000 0.307 314 M C -1.005 175.338 176.300 0.072 0.000 1.091 314 M CA -0.377 54.982 55.300 0.099 0.000 0.919 314 M CB 1.877 34.534 32.600 0.096 0.000 1.662 314 M HN 0.942 nan 8.290 nan 0.000 0.440 315 A N 2.861 125.719 122.820 0.063 0.000 2.515 315 A HA 0.963 5.282 4.320 -0.000 0.000 0.298 315 A C -0.930 176.677 177.584 0.039 0.000 1.059 315 A CA -0.458 51.607 52.037 0.047 0.000 0.698 315 A CB 1.906 20.941 19.000 0.058 0.000 1.289 315 A HN 0.961 nan 8.150 nan 0.000 0.404 316 G N 0.700 109.513 108.800 0.022 0.000 2.659 316 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 316 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 316 G C -1.203 173.707 174.900 0.016 0.000 1.369 316 G CA -0.303 44.806 45.100 0.015 0.000 0.937 316 G HN 0.904 nan 8.290 nan 0.000 0.485 317 D N -0.161 120.250 120.400 0.018 0.000 2.354 317 D HA 0.179 4.818 4.640 -0.000 0.000 0.247 317 D C 0.249 176.549 176.300 0.001 0.000 1.138 317 D CA -0.581 53.428 54.000 0.015 0.000 0.958 317 D CB 1.499 42.306 40.800 0.012 0.000 1.144 317 D HN 0.242 nan 8.370 nan 0.000 0.458 318 R N 0.482 120.980 120.500 -0.004 0.000 2.334 318 R HA 0.105 4.445 4.340 -0.000 0.000 0.216 318 R C 0.973 177.266 176.300 -0.012 0.000 0.905 318 R CA -0.336 55.758 56.100 -0.010 0.000 1.064 318 R CB -0.445 29.844 30.300 -0.018 0.000 1.046 318 R HN 0.495 nan 8.270 nan 0.000 0.508 319 R N 0.819 121.311 120.500 -0.013 0.000 2.582 319 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 319 R C -0.621 175.678 176.300 -0.002 0.000 1.078 319 R CA 0.166 56.259 56.100 -0.013 0.000 1.127 319 R CB 0.785 31.074 30.300 -0.019 0.000 1.038 319 R HN -0.076 nan 8.270 nan 0.000 0.500 320 S N 0.842 116.541 115.700 -0.002 0.000 2.548 320 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 320 S C -1.505 173.096 174.600 0.002 0.000 1.129 320 S CA -0.594 57.609 58.200 0.005 0.000 0.931 320 S CB 1.568 64.774 63.200 0.010 0.000 1.068 320 S HN 0.739 nan 8.310 nan 0.000 0.480 321 T N 1.545 116.102 114.554 0.004 0.000 2.900 321 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 321 T C -1.300 173.404 174.700 0.005 0.000 1.044 321 T CA -0.787 61.315 62.100 0.003 0.000 0.995 321 T CB 1.865 70.733 68.868 0.001 0.000 1.072 321 T HN 0.451 nan 8.240 nan 0.000 0.473 322 Q N 1.573 121.375 119.800 0.004 0.000 2.456 322 Q HA 0.472 4.812 4.340 -0.000 0.000 0.252 322 Q C 0.913 176.915 176.000 0.004 0.000 1.042 322 Q CA 0.537 56.343 55.803 0.005 0.000 0.766 322 Q CB 0.743 29.484 28.738 0.005 0.000 1.196 322 Q HN 1.317 nan 8.270 nan 0.000 0.504 323 G N 4.681 113.484 108.800 0.005 0.000 2.583 323 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.292 323 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.292 323 G C 0.833 175.734 174.900 0.002 0.000 1.203 323 G CA 0.421 45.523 45.100 0.004 0.000 0.987 323 G HN 0.633 nan 8.290 nan 0.000 0.554 324 N N 0.662 119.362 118.700 0.000 0.000 2.188 324 N HA 0.011 4.750 4.740 -0.000 0.000 0.184 324 N C 1.560 177.067 175.510 -0.005 0.000 1.018 324 N CA 1.191 54.239 53.050 -0.003 0.000 0.858 324 N CB -0.311 38.174 38.487 -0.004 0.000 0.989 324 N HN 0.629 nan 8.380 nan 0.000 0.426 325 M N 0.948 120.546 119.600 -0.004 0.000 2.249 325 M HA 0.088 4.568 4.480 -0.000 0.000 0.340 325 M C 0.120 176.416 176.300 -0.006 0.000 1.166 325 M CA 0.320 55.617 55.300 -0.005 0.000 1.115 325 M CB 0.760 33.358 32.600 -0.003 0.000 1.606 325 M HN -0.125 nan 8.290 nan 0.000 0.448 326 I N 2.108 122.673 120.570 -0.008 0.000 2.301 326 I HA 0.018 4.188 4.170 -0.000 0.000 0.292 326 I C 1.161 177.274 176.117 -0.007 0.000 1.046 326 I CA 0.032 61.326 61.300 -0.010 0.000 1.282 326 I CB 1.111 39.101 38.000 -0.016 0.000 1.409 326 I HN 0.873 nan 8.210 nan 0.000 0.484 327 S N 3.828 119.526 115.700 -0.003 0.000 2.486 327 S HA 0.268 4.738 4.470 -0.000 0.000 0.220 327 S C 0.712 175.312 174.600 0.001 0.000 1.011 327 S CA 0.110 58.311 58.200 0.001 0.000 0.921 327 S CB 0.419 63.622 63.200 0.005 0.000 0.785 327 S HN 0.667 nan 8.310 nan 0.000 0.517 328 G N -0.060 108.739 108.800 -0.001 0.000 2.706 328 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 328 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 328 G C -0.328 174.567 174.900 -0.008 0.000 1.403 328 G CA -0.960 44.139 45.100 -0.000 0.000 0.954 328 G HN 0.153 nan 8.290 nan 0.000 0.500 329 R N -0.232 120.260 120.500 -0.012 0.000 2.487 329 R HA 0.166 4.505 4.340 -0.000 0.000 0.272 329 R C 0.272 176.558 176.300 -0.024 0.000 0.928 329 R CA 0.610 56.695 56.100 -0.026 0.000 1.077 329 R CB 0.912 31.190 30.300 -0.037 0.000 1.265 329 R HN 0.617 nan 8.270 nan 0.000 0.537 330 D N -0.330 120.065 120.400 -0.007 0.000 2.431 330 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 330 D C -0.044 176.265 176.300 0.014 0.000 1.130 330 D CA -0.265 53.736 54.000 0.002 0.000 0.834 330 D CB 0.515 41.321 40.800 0.009 0.000 0.985 330 D HN -0.219 nan 8.370 nan 0.000 0.504 331 V N 1.422 121.344 119.914 0.014 0.000 2.599 331 V HA 0.071 4.191 4.120 -0.000 0.000 0.300 331 V C 0.691 176.789 176.094 0.007 0.000 1.034 331 V CA -0.063 62.253 62.300 0.026 0.000 1.115 331 V CB 0.369 32.209 31.823 0.027 0.000 0.934 331 V HN 0.185 nan 8.190 nan 0.000 0.485 332 R N 4.147 124.652 120.500 0.009 0.000 2.255 332 R HA 0.414 4.754 4.340 -0.000 0.000 0.326 332 R C 0.203 176.408 176.300 -0.160 0.000 0.986 332 R CA -0.522 55.513 56.100 -0.108 0.000 0.847 332 R CB 1.428 31.634 30.300 -0.156 0.000 1.111 332 R HN 0.643 nan 8.270 nan 0.000 0.452 333 K N 0.896 121.183 120.400 -0.188 0.000 2.373 333 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 333 K C -0.145 176.345 176.600 -0.182 0.000 1.054 333 K CA 0.118 56.341 56.287 -0.106 0.000 1.065 333 K CB 1.246 33.730 32.500 -0.026 0.000 0.886 333 K HN 0.187 nan 8.250 nan 0.000 0.546 334 V N 2.073 121.772 119.914 -0.358 0.000 2.384 334 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 334 V C -1.175 174.643 176.094 -0.461 0.000 1.020 334 V CA -0.786 61.364 62.300 -0.250 0.000 0.850 334 V CB 0.506 32.259 31.823 -0.118 0.000 0.987 334 V HN 0.046 nan 8.190 nan 0.000 0.436 335 Y N 3.598 123.939 120.300 0.069 0.000 2.425 335 Y HA 0.572 5.122 4.550 0.000 0.000 0.344 335 Y C 0.270 176.222 175.900 0.087 0.000 0.969 335 Y CA -1.028 57.116 58.100 0.073 0.000 1.052 335 Y CB 1.826 40.333 38.460 0.077 0.000 1.215 335 Y HN 0.470 nan 8.280 nan 0.000 0.451 336 I N 2.896 123.610 120.570 0.240 0.000 2.517 336 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 336 I C 0.950 177.173 176.117 0.177 0.000 1.106 336 I CA 0.408 61.808 61.300 0.166 0.000 1.402 336 I CB 0.897 38.961 38.000 0.106 0.000 1.399 336 I HN 0.843 nan 8.210 nan 0.000 0.535 337 T N 0.213 114.874 114.554 0.179 0.000 3.037 337 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 337 T C 0.135 174.880 174.700 0.075 0.000 1.079 337 T CA -0.006 62.191 62.100 0.161 0.000 1.067 337 T CB 0.031 69.073 68.868 0.290 0.000 0.948 337 T HN 0.753 nan 8.240 nan 0.000 0.496 338 D N -0.589 119.858 120.400 0.078 0.000 2.792 338 D HA 0.140 4.780 4.640 -0.000 0.000 0.335 338 D C -0.483 175.831 176.300 0.023 0.000 1.353 338 D CA -0.555 53.473 54.000 0.047 0.000 0.839 338 D CB 0.203 41.029 40.800 0.044 0.000 1.396 338 D HN -0.231 nan 8.370 nan 0.000 0.479 339 D N -1.136 119.253 120.400 -0.018 0.000 2.221 339 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 339 D C 0.365 176.384 176.300 -0.467 0.000 0.982 339 D CA 1.468 55.333 54.000 -0.225 0.000 0.857 339 D CB 0.019 40.668 40.800 -0.252 0.000 0.934 339 D HN 0.358 nan 8.370 nan 0.000 0.475 340 Y N -0.842 119.515 120.300 0.095 0.000 2.675 340 Y HA 0.173 4.723 4.550 -0.000 0.000 0.248 340 Y C 0.451 176.463 175.900 0.187 0.000 1.161 340 Y CA -0.344 57.834 58.100 0.131 0.000 1.203 340 Y CB 0.679 39.229 38.460 0.149 0.000 1.262 340 Y HN -0.193 nan 8.280 nan 0.000 0.544 341 T N -1.768 112.943 114.554 0.263 0.000 2.883 341 T HA 0.927 5.276 4.350 -0.000 0.000 0.296 341 T C -0.775 174.062 174.700 0.228 0.000 1.117 341 T CA -0.894 61.383 62.100 0.295 0.000 1.006 341 T CB 2.327 71.406 68.868 0.352 0.000 1.191 341 T HN 0.061 nan 8.240 nan 0.000 0.508 342 A N 1.350 124.312 122.820 0.236 0.000 2.547 342 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 342 A C -0.161 177.538 177.584 0.193 0.000 1.056 342 A CA -0.710 51.446 52.037 0.199 0.000 0.688 342 A CB 1.474 20.564 19.000 0.150 0.000 1.282 342 A HN 1.537 nan 8.150 nan 0.000 0.400 343 T N -0.600 114.065 114.554 0.185 0.000 2.863 343 T HA 0.790 5.140 4.350 -0.000 0.000 0.285 343 T C 0.043 174.803 174.700 0.101 0.000 1.009 343 T CA -0.108 62.065 62.100 0.122 0.000 0.989 343 T CB 1.780 70.689 68.868 0.069 0.000 1.004 343 T HN 1.682 nan 8.240 nan 0.000 0.455 344 G N 2.016 110.847 108.800 0.050 0.000 2.530 344 G HA2 0.642 4.602 3.960 -0.000 0.000 0.316 344 G HA3 0.642 4.602 3.960 -0.000 0.000 0.316 344 G C -1.235 173.655 174.900 -0.016 0.000 1.298 344 G CA -0.817 44.298 45.100 0.026 0.000 0.948 344 G HN 0.738 nan 8.290 nan 0.000 0.486 345 I N 1.431 121.988 120.570 -0.022 0.000 2.433 345 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 345 I C 0.352 176.438 176.117 -0.051 0.000 1.001 345 I CA -0.700 60.544 61.300 -0.094 0.000 1.119 345 I CB 2.263 40.162 38.000 -0.168 0.000 1.289 345 I HN 0.594 nan 8.210 nan 0.000 0.438 346 A N 4.043 126.825 122.820 -0.064 0.000 2.331 346 A HA 0.995 5.315 4.320 -0.000 0.000 0.320 346 A C 0.117 177.678 177.584 -0.038 0.000 1.138 346 A CA 0.199 52.217 52.037 -0.031 0.000 0.790 346 A CB 1.026 20.017 19.000 -0.014 0.000 1.206 346 A HN 1.091 nan 8.150 nan 0.000 0.470 347 G N 0.078 108.868 108.800 -0.016 0.000 2.334 347 G HA2 0.364 4.323 3.960 -0.000 0.000 0.249 347 G HA3 0.364 4.323 3.960 -0.000 0.000 0.249 347 G C -0.356 174.548 174.900 0.007 0.000 1.327 347 G CA -0.108 44.986 45.100 -0.009 0.000 0.979 347 G HN 1.056 nan 8.290 nan 0.000 0.471 348 T N 1.570 116.133 114.554 0.015 0.000 2.928 348 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 348 T C 1.781 176.503 174.700 0.036 0.000 1.035 348 T CA 0.915 63.031 62.100 0.026 0.000 1.145 348 T CB 1.384 70.271 68.868 0.032 0.000 0.963 348 T HN 1.538 nan 8.240 nan 0.000 0.545 349 A N 3.152 125.994 122.820 0.038 0.000 1.933 349 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 349 A C 2.532 180.152 177.584 0.060 0.000 1.175 349 A CA 1.581 53.648 52.037 0.050 0.000 0.628 349 A CB -1.051 17.976 19.000 0.045 0.000 0.814 349 A HN 0.953 nan 8.150 nan 0.000 0.444 350 A N -0.538 122.312 122.820 0.050 0.000 1.877 350 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 350 A C 2.391 180.016 177.584 0.068 0.000 1.186 350 A CA 1.994 54.061 52.037 0.050 0.000 0.620 350 A CB -1.159 17.863 19.000 0.036 0.000 0.822 350 A HN 1.049 nan 8.150 nan 0.000 0.443 351 V N -0.514 119.452 119.914 0.087 0.000 2.453 351 V HA -0.030 4.090 4.120 -0.000 0.000 0.247 351 V C 2.589 178.827 176.094 0.241 0.000 1.048 351 V CA 2.190 64.579 62.300 0.148 0.000 1.049 351 V CB -0.738 31.183 31.823 0.165 0.000 0.672 351 V HN 0.586 nan 8.190 nan 0.000 0.457 352 A N 0.430 123.345 122.820 0.158 0.000 1.877 352 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 352 A C 2.376 180.072 177.584 0.186 0.000 1.186 352 A CA 2.571 54.692 52.037 0.139 0.000 0.620 352 A CB -0.987 18.042 19.000 0.050 0.000 0.822 352 A HN 0.914 nan 8.150 nan 0.000 0.443 353 V N -1.073 118.926 119.914 0.142 0.000 2.343 353 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 353 V C 2.371 178.493 176.094 0.047 0.000 1.051 353 V CA 2.199 64.569 62.300 0.117 0.000 1.036 353 V CB -1.017 30.859 31.823 0.089 0.000 0.654 353 V HN 0.647 nan 8.190 nan 0.000 0.451 354 E N 0.551 120.787 120.200 0.061 0.000 2.106 354 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 354 E C 2.034 178.654 176.600 0.034 0.000 0.984 354 E CA 1.561 57.970 56.400 0.014 0.000 0.806 354 E CB -0.428 29.274 29.700 0.002 0.000 0.750 354 E HN 0.614 nan 8.360 nan 0.000 0.458 355 F N 1.276 121.213 119.950 -0.023 0.000 2.126 355 F HA -0.194 4.333 4.527 0.000 0.000 0.299 355 F C 2.498 178.300 175.800 0.003 0.000 1.096 355 F CA 1.760 59.748 58.000 -0.019 0.000 1.255 355 F CB -0.215 38.768 39.000 -0.029 0.000 0.997 355 F HN 0.160 nan 8.300 nan 0.000 0.479 356 A N -0.189 122.791 122.820 0.267 0.000 1.933 356 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 356 A C 2.196 179.845 177.584 0.108 0.000 1.175 356 A CA 1.730 53.894 52.037 0.211 0.000 0.628 356 A CB -0.746 18.361 19.000 0.178 0.000 0.814 356 A HN 0.411 nan 8.150 nan 0.000 0.444 357 R N -1.069 119.426 120.500 -0.009 0.000 2.075 357 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 357 R C 2.028 178.310 176.300 -0.031 0.000 1.126 357 R CA 1.519 57.586 56.100 -0.055 0.000 0.963 357 R CB -0.359 29.883 30.300 -0.096 0.000 0.858 357 R HN 0.433 nan 8.270 nan 0.000 0.435 358 L N -0.099 121.098 121.223 -0.043 0.000 2.056 358 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 358 L C 1.908 178.772 176.870 -0.011 0.000 1.078 358 L CA 1.721 56.517 54.840 -0.073 0.000 0.749 358 L CB -0.816 41.141 42.059 -0.169 0.000 0.901 358 L HN 0.209 nan 8.230 nan 0.000 0.433 359 Y N 0.128 120.379 120.300 -0.082 0.000 2.181 359 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 359 Y C 2.389 178.282 175.900 -0.011 0.000 1.146 359 Y CA 1.510 59.587 58.100 -0.037 0.000 1.164 359 Y CB -0.588 37.889 38.460 0.027 0.000 0.982 359 Y HN 0.247 nan 8.280 nan 0.000 0.515 360 A N -0.856 121.963 122.820 -0.002 0.000 1.933 360 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 360 A C 2.337 179.872 177.584 -0.081 0.000 1.175 360 A CA 1.951 53.952 52.037 -0.062 0.000 0.628 360 A CB -1.257 17.746 19.000 0.005 0.000 0.814 360 A HN 0.307 nan 8.150 nan 0.000 0.444 361 V N -0.046 119.831 119.914 -0.062 0.000 2.343 361 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 361 V C 2.463 178.531 176.094 -0.044 0.000 1.051 361 V CA 2.112 64.382 62.300 -0.050 0.000 1.036 361 V CB -0.728 31.055 31.823 -0.067 0.000 0.654 361 V HN 0.594 nan 8.190 nan 0.000 0.451 362 E N -0.278 119.869 120.200 -0.088 0.000 2.077 362 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 362 E C 2.186 178.762 176.600 -0.039 0.000 0.989 362 E CA 1.161 57.525 56.400 -0.060 0.000 0.800 362 E CB -0.085 29.557 29.700 -0.095 0.000 0.746 362 E HN 0.335 nan 8.360 nan 0.000 0.452 363 L N 0.986 122.101 121.223 -0.179 0.000 2.027 363 L HA -0.165 4.174 4.340 -0.000 0.000 0.206 363 L C 2.284 179.159 176.870 0.008 0.000 1.074 363 L CA 1.667 56.419 54.840 -0.146 0.000 0.745 363 L CB -0.731 41.160 42.059 -0.281 0.000 0.898 363 L HN 0.100 nan 8.230 nan 0.000 0.433 364 E N -1.677 118.529 120.200 0.009 0.000 2.106 364 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 364 E C 2.209 178.861 176.600 0.086 0.000 0.984 364 E CA 0.927 57.354 56.400 0.045 0.000 0.806 364 E CB 0.008 29.724 29.700 0.027 0.000 0.750 364 E HN 0.528 nan 8.360 nan 0.000 0.458 365 H N -1.087 117.986 119.070 0.005 0.000 2.353 365 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 365 H C 1.723 177.068 175.328 0.028 0.000 1.090 365 H CA 2.099 58.152 56.048 0.008 0.000 1.327 365 H CB -0.302 29.463 29.762 0.004 0.000 1.383 365 H HN 0.297 nan 8.280 nan 0.000 0.508 366 Y N 0.956 121.246 120.300 -0.016 0.000 2.181 366 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 366 Y C 2.611 178.467 175.900 -0.073 0.000 1.146 366 Y CA 1.977 60.039 58.100 -0.063 0.000 1.164 366 Y CB -0.104 38.342 38.460 -0.024 0.000 0.982 366 Y HN 0.380 nan 8.280 nan 0.000 0.515 367 E N 0.043 120.294 120.200 0.086 0.000 2.110 367 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 367 E C 1.978 178.534 176.600 -0.072 0.000 0.988 367 E CA 1.374 57.793 56.400 0.032 0.000 0.804 367 E CB 0.002 29.750 29.700 0.080 0.000 0.745 367 E HN 0.477 nan 8.360 nan 0.000 0.458 368 K N 0.016 120.357 120.400 -0.097 0.000 2.116 368 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 368 K C 2.222 178.714 176.600 -0.180 0.000 1.052 368 K CA 0.690 56.909 56.287 -0.114 0.000 0.952 368 K CB 0.036 32.481 32.500 -0.091 0.000 0.729 368 K HN 0.192 nan 8.250 nan 0.000 0.446 369 L N 0.921 121.973 121.223 -0.285 0.000 2.156 369 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 369 L C 1.697 178.388 176.870 -0.300 0.000 1.095 369 L CA 1.033 55.685 54.840 -0.313 0.000 0.770 369 L CB -0.014 41.798 42.059 -0.413 0.000 0.914 369 L HN 0.164 nan 8.230 nan 0.000 0.439 370 E N -1.062 118.908 120.200 -0.384 0.000 2.489 370 E HA 0.140 4.490 4.350 -0.000 0.000 0.204 370 E C 1.530 178.021 176.600 -0.182 0.000 1.006 370 E CA 0.785 56.978 56.400 -0.344 0.000 0.936 370 E CB 1.018 30.354 29.700 -0.606 0.000 1.002 370 E HN 0.394 nan 8.360 nan 0.000 0.488 371 G N 1.326 110.045 108.800 -0.135 0.000 2.284 371 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.247 371 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.247 371 G C 0.517 175.411 174.900 -0.009 0.000 1.012 371 G CA 0.554 45.619 45.100 -0.059 0.000 0.618 371 G HN 0.327 nan 8.290 nan 0.000 0.521 372 V N -2.233 117.687 119.914 0.010 0.000 2.914 372 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 372 V C -2.332 173.861 176.094 0.165 0.000 1.084 372 V CA -2.179 60.174 62.300 0.089 0.000 0.963 372 V CB 2.288 34.174 31.823 0.105 0.000 1.025 372 V HN 0.168 nan 8.190 nan 0.000 0.432 373 P HA 0.268 nan 4.420 nan 0.000 0.274 373 P C -0.595 176.837 177.300 0.219 0.000 1.246 373 P CA -0.405 62.819 63.100 0.206 0.000 0.795 373 P CB 0.908 32.699 31.700 0.151 0.000 1.006 374 L N 1.651 122.935 121.223 0.101 0.000 2.467 374 L HA 0.142 4.482 4.340 -0.000 0.000 0.270 374 L C 1.196 178.056 176.870 -0.016 0.000 1.205 374 L CA 0.602 55.362 54.840 -0.132 0.000 0.828 374 L CB -0.336 41.515 42.059 -0.348 0.000 1.101 374 L HN 0.552 nan 8.230 nan 0.000 0.479 375 T N 0.089 114.633 114.554 -0.017 0.000 2.813 375 T HA 0.048 4.398 4.350 -0.000 0.000 0.297 375 T C 1.143 175.851 174.700 0.013 0.000 1.036 375 T CA -0.130 62.015 62.100 0.075 0.000 1.044 375 T CB 0.109 69.018 68.868 0.068 0.000 0.993 375 T HN 0.417 nan 8.240 nan 0.000 0.535 376 F N 1.369 121.312 119.950 -0.011 0.000 2.161 376 F HA 0.036 4.563 4.527 0.000 0.000 0.300 376 F C 2.564 178.325 175.800 -0.065 0.000 1.089 376 F CA 1.484 59.466 58.000 -0.030 0.000 1.282 376 F CB -0.954 38.024 39.000 -0.036 0.000 1.010 376 F HN 0.756 nan 8.300 nan 0.000 0.485 377 A N -0.047 122.702 122.820 -0.118 0.000 1.933 377 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 377 A C 2.505 179.908 177.584 -0.302 0.000 1.175 377 A CA 1.570 53.477 52.037 -0.217 0.000 0.628 377 A CB -1.707 17.242 19.000 -0.086 0.000 0.814 377 A HN 0.469 nan 8.150 nan 0.000 0.444 378 G N -0.266 108.393 108.800 -0.236 0.000 2.402 378 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 378 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 378 G C 1.646 176.381 174.900 -0.275 0.000 1.162 378 G CA 1.000 45.950 45.100 -0.250 0.000 0.777 378 G HN 0.574 nan 8.290 nan 0.000 0.539 379 K N -0.134 120.077 120.400 -0.315 0.000 2.097 379 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 379 K C 2.359 178.849 176.600 -0.183 0.000 1.049 379 K CA 0.784 56.923 56.287 -0.247 0.000 0.933 379 K CB -0.181 32.135 32.500 -0.306 0.000 0.717 379 K HN 0.338 nan 8.250 nan 0.000 0.442 380 I N 1.063 121.386 120.570 -0.411 0.000 2.202 380 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 380 I C 2.207 178.164 176.117 -0.267 0.000 1.091 380 I CA 0.974 62.062 61.300 -0.353 0.000 1.368 380 I CB -0.297 37.302 38.000 -0.668 0.000 1.058 380 I HN 0.168 nan 8.210 nan 0.000 0.410 381 N N 0.986 119.486 118.700 -0.333 0.000 2.104 381 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 381 N C 1.955 177.421 175.510 -0.074 0.000 1.024 381 N CA 1.383 54.305 53.050 -0.214 0.000 0.853 381 N CB 0.019 38.397 38.487 -0.182 0.000 1.008 381 N HN 0.083 nan 8.380 nan 0.000 0.424 382 R N -0.153 120.317 120.500 -0.051 0.000 2.096 382 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 382 R C 1.866 178.219 176.300 0.088 0.000 1.127 382 R CA 0.587 56.703 56.100 0.026 0.000 0.968 382 R CB -1.002 29.310 30.300 0.020 0.000 0.861 382 R HN 0.306 nan 8.270 nan 0.000 0.440 383 L N 0.820 122.091 121.223 0.079 0.000 2.156 383 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 383 L C 2.181 178.896 176.870 -0.259 0.000 1.095 383 L CA 1.620 56.324 54.840 -0.226 0.000 0.770 383 L CB -0.694 40.978 42.059 -0.646 0.000 0.914 383 L HN 0.104 nan 8.230 nan 0.000 0.439 384 A N -0.490 122.327 122.820 -0.006 0.000 1.930 384 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 384 A C 2.261 179.917 177.584 0.120 0.000 1.175 384 A CA 1.859 54.026 52.037 0.216 0.000 0.627 384 A CB -0.710 18.506 19.000 0.360 0.000 0.815 384 A HN 0.455 nan 8.150 nan 0.000 0.443 385 I N -1.039 119.570 120.570 0.064 0.000 2.252 385 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 385 I C 2.739 178.870 176.117 0.023 0.000 1.102 385 I CA 1.364 62.693 61.300 0.048 0.000 1.385 385 I CB -0.238 37.780 38.000 0.029 0.000 1.064 385 I HN 0.342 nan 8.210 nan 0.000 0.414 386 M N -0.107 119.490 119.600 -0.004 0.000 2.108 386 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 386 M C 2.298 178.611 176.300 0.021 0.000 1.066 386 M CA 1.658 56.926 55.300 -0.054 0.000 1.107 386 M CB -0.112 32.420 32.600 -0.112 0.000 1.356 386 M HN 0.107 nan 8.290 nan 0.000 0.406 387 V N -0.601 119.372 119.914 0.100 0.000 2.453 387 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 387 V C 2.208 178.373 176.094 0.118 0.000 1.048 387 V CA 1.650 64.049 62.300 0.164 0.000 1.049 387 V CB -0.759 31.094 31.823 0.051 0.000 0.672 387 V HN 0.450 nan 8.190 nan 0.000 0.457 388 R N 0.439 120.998 120.500 0.098 0.000 2.115 388 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 388 R C 2.159 178.493 176.300 0.057 0.000 1.111 388 R CA 1.285 57.436 56.100 0.085 0.000 0.976 388 R CB -0.516 29.838 30.300 0.090 0.000 0.870 388 R HN 0.552 nan 8.270 nan 0.000 0.445 389 G N -0.580 108.243 108.800 0.038 0.000 2.776 389 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 389 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 389 G C 0.796 175.705 174.900 0.015 0.000 1.145 389 G CA 0.118 45.227 45.100 0.014 0.000 0.791 389 G HN 0.334 nan 8.290 nan 0.000 0.530 390 N N 0.013 118.740 118.700 0.044 0.000 2.235 390 N HA 0.081 4.821 4.740 -0.000 0.000 0.231 390 N C 1.436 176.983 175.510 0.060 0.000 1.177 390 N CA -0.312 52.772 53.050 0.057 0.000 0.874 390 N CB 0.457 39.012 38.487 0.113 0.000 1.097 390 N HN 0.183 nan 8.380 nan 0.000 0.518 391 L N 1.340 122.594 121.223 0.051 0.000 2.109 391 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 391 L C 2.258 179.148 176.870 0.034 0.000 1.086 391 L CA 1.572 56.439 54.840 0.045 0.000 0.760 391 L CB -0.484 41.601 42.059 0.044 0.000 0.910 391 L HN 0.111 nan 8.230 nan 0.000 0.437 392 A N -0.502 122.334 122.820 0.027 0.000 1.933 392 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 392 A C 2.358 179.954 177.584 0.020 0.000 1.175 392 A CA 1.560 53.609 52.037 0.020 0.000 0.628 392 A CB -0.954 18.055 19.000 0.015 0.000 0.814 392 A HN 0.533 nan 8.150 nan 0.000 0.444 393 A N -0.707 122.128 122.820 0.025 0.000 2.072 393 A HA 0.421 4.741 4.320 -0.000 0.000 0.216 393 A C 2.230 179.832 177.584 0.030 0.000 1.156 393 A CA 1.269 53.322 52.037 0.026 0.000 0.701 393 A CB -0.559 18.458 19.000 0.028 0.000 0.816 393 A HN 0.921 nan 8.150 nan 0.000 0.458 394 A N -0.795 122.046 122.820 0.034 0.000 2.119 394 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 394 A C 1.911 179.509 177.584 0.024 0.000 1.152 394 A CA 1.144 53.200 52.037 0.032 0.000 0.708 394 A CB -0.365 18.657 19.000 0.038 0.000 0.805 394 A HN 0.411 nan 8.150 nan 0.000 0.460 395 M N -0.432 119.180 119.600 0.021 0.000 2.419 395 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 395 M C 1.753 178.061 176.300 0.014 0.000 1.082 395 M CA 0.834 56.144 55.300 0.016 0.000 1.119 395 M CB -0.887 31.722 32.600 0.015 0.000 1.398 395 M HN 0.456 nan 8.290 nan 0.000 0.453 396 Q N -0.361 119.448 119.800 0.015 0.000 2.123 396 Q HA 0.121 4.460 4.340 -0.000 0.000 0.196 396 Q C 1.660 177.668 176.000 0.014 0.000 0.958 396 Q CA 1.674 57.485 55.803 0.013 0.000 0.841 396 Q CB 0.110 28.856 28.738 0.014 0.000 0.915 396 Q HN 0.638 nan 8.270 nan 0.000 0.455 397 G N -0.337 108.473 108.800 0.016 0.000 3.658 397 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.220 397 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.220 397 G C -0.104 174.808 174.900 0.020 0.000 0.917 397 G CA -0.487 44.623 45.100 0.016 0.000 0.865 397 G HN 0.134 nan 8.290 nan 0.000 0.652 398 L N 2.169 123.407 121.223 0.025 0.000 2.821 398 L HA 0.495 4.835 4.340 -0.000 0.000 0.239 398 L C 0.566 177.460 176.870 0.040 0.000 1.391 398 L CA -0.142 54.718 54.840 0.033 0.000 1.231 398 L CB 0.249 42.330 42.059 0.037 0.000 1.598 398 L HN 0.296 nan 8.230 nan 0.000 0.428 399 L N 1.501 122.741 121.223 0.028 0.000 2.319 399 L HA 0.615 4.955 4.340 -0.000 0.000 0.280 399 L C 0.299 177.172 176.870 0.005 0.000 1.099 399 L CA 0.122 54.974 54.840 0.021 0.000 0.828 399 L CB 0.729 42.796 42.059 0.012 0.000 1.150 399 L HN 0.324 nan 8.230 nan 0.000 0.442 400 A N 6.989 129.800 122.820 -0.014 0.000 2.375 400 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 400 A C -1.157 176.309 177.584 -0.197 0.000 1.160 400 A CA -0.494 51.477 52.037 -0.109 0.000 0.747 400 A CB 0.552 19.488 19.000 -0.106 0.000 1.170 400 A HN 0.661 nan 8.150 nan 0.000 0.458 401 L N 5.232 126.356 121.223 -0.165 0.000 2.295 401 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 401 L C -2.248 174.523 176.870 -0.165 0.000 1.018 401 L CA -1.777 52.990 54.840 -0.122 0.000 0.841 401 L CB 2.103 44.146 42.059 -0.027 0.000 1.218 401 L HN 0.513 nan 8.230 nan 0.000 0.424 402 P HA 0.338 nan 4.420 nan 0.000 0.282 402 P C -1.256 176.079 177.300 0.059 0.000 1.259 402 P CA -0.696 62.269 63.100 -0.225 0.000 0.826 402 P CB 2.547 33.929 31.700 -0.529 0.000 1.064 403 L N 2.536 123.793 121.223 0.056 0.000 2.381 403 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 403 L C -1.287 175.669 176.870 0.144 0.000 0.988 403 L CA -0.920 54.006 54.840 0.144 0.000 0.824 403 L CB 1.404 43.517 42.059 0.090 0.000 1.263 403 L HN 0.198 nan 8.230 nan 0.000 0.410 404 L N 5.068 126.430 121.223 0.232 0.000 2.322 404 L HA 0.943 5.283 4.340 -0.000 0.000 0.281 404 L C -0.714 176.307 176.870 0.252 0.000 1.014 404 L CA -0.051 54.930 54.840 0.236 0.000 0.815 404 L CB 1.549 43.790 42.059 0.303 0.000 1.247 404 L HN 0.773 nan 8.230 nan 0.000 0.421 405 A N 3.265 126.229 122.820 0.239 0.000 2.355 405 A HA 0.967 5.287 4.320 -0.000 0.000 0.317 405 A C -0.311 177.431 177.584 0.263 0.000 1.094 405 A CA 0.139 52.303 52.037 0.212 0.000 0.764 405 A CB 1.365 20.463 19.000 0.163 0.000 1.230 405 A HN 1.027 nan 8.150 nan 0.000 0.448 406 G N -0.594 108.326 108.800 0.200 0.000 2.649 406 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 406 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 406 G C -2.166 172.757 174.900 0.037 0.000 1.426 406 G CA -0.413 44.819 45.100 0.221 0.000 0.794 406 G HN 0.936 nan 8.290 nan 0.000 0.483 407 Y N 0.931 121.223 120.300 -0.013 0.000 2.326 407 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 407 Y C -0.845 174.932 175.900 -0.206 0.000 0.962 407 Y CA -0.872 57.168 58.100 -0.099 0.000 1.167 407 Y CB 2.080 40.588 38.460 0.081 0.000 1.148 407 Y HN 0.456 nan 8.280 nan 0.000 0.463 408 D N 5.763 125.809 120.400 -0.590 0.000 2.374 408 D HA 0.035 4.675 4.640 -0.000 0.000 0.240 408 D C 0.774 176.795 176.300 -0.466 0.000 1.229 408 D CA 0.190 53.925 54.000 -0.442 0.000 0.895 408 D CB 0.811 41.355 40.800 -0.427 0.000 1.046 408 D HN 0.748 nan 8.370 nan 0.000 0.498 409 I N 4.111 124.421 120.570 -0.433 0.000 2.756 409 I HA -0.178 3.991 4.170 -0.000 0.000 0.262 409 I C 1.191 177.147 176.117 -0.267 0.000 1.225 409 I CA 1.207 62.263 61.300 -0.407 0.000 1.472 409 I CB -0.116 37.457 38.000 -0.712 0.000 1.094 409 I HN 0.429 nan 8.210 nan 0.000 0.454 410 H N 0.286 119.284 119.070 -0.121 0.000 2.517 410 H HA 0.494 5.050 4.556 -0.000 0.000 0.282 410 H C 0.726 176.001 175.328 -0.089 0.000 1.023 410 H CA 0.216 56.219 56.048 -0.075 0.000 1.169 410 H CB -0.661 29.077 29.762 -0.039 0.000 1.454 410 H HN 0.278 nan 8.280 nan 0.000 0.556 411 A N 0.327 123.108 122.820 -0.065 0.000 2.340 411 A HA 0.294 4.614 4.320 -0.000 0.000 0.268 411 A C 1.345 178.889 177.584 -0.067 0.000 1.100 411 A CA -0.164 51.812 52.037 -0.101 0.000 0.803 411 A CB 0.673 19.537 19.000 -0.228 0.000 1.043 411 A HN 0.279 nan 8.150 nan 0.000 0.488 412 S N 0.441 116.112 115.700 -0.049 0.000 2.343 412 S HA -0.120 4.350 4.470 -0.000 0.000 0.219 412 S C 0.748 175.327 174.600 -0.035 0.000 1.033 412 S CA 1.687 59.869 58.200 -0.030 0.000 1.014 412 S CB -0.233 62.952 63.200 -0.024 0.000 0.915 412 S HN 0.868 nan 8.310 nan 0.000 0.435 413 D N 1.357 121.725 120.400 -0.054 0.000 2.396 413 D HA 0.313 4.953 4.640 -0.000 0.000 0.225 413 D C -2.123 174.132 176.300 -0.076 0.000 1.121 413 D CA -2.529 51.442 54.000 -0.048 0.000 0.853 413 D CB 1.347 42.122 40.800 -0.041 0.000 1.043 413 D HN -0.068 nan 8.370 nan 0.000 0.500 414 P HA -0.111 nan 4.420 nan 0.000 0.222 414 P C 1.193 178.510 177.300 0.029 0.000 1.147 414 P CA 0.759 63.866 63.100 0.011 0.000 0.790 414 P CB 0.360 32.116 31.700 0.094 0.000 0.780 415 Q N -0.670 119.132 119.800 0.003 0.000 2.123 415 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 415 Q C 1.464 177.440 176.000 -0.038 0.000 0.966 415 Q CA 1.637 57.444 55.803 0.007 0.000 0.845 415 Q CB -0.425 28.320 28.738 0.011 0.000 0.907 415 Q HN 0.339 nan 8.270 nan 0.000 0.439 416 S N -1.315 114.337 115.700 -0.079 0.000 2.588 416 S HA 0.485 4.955 4.470 -0.000 0.000 0.245 416 S C 1.058 175.534 174.600 -0.207 0.000 1.021 416 S CA 0.099 58.236 58.200 -0.106 0.000 1.006 416 S CB 0.777 63.938 63.200 -0.066 0.000 0.830 416 S HN 0.223 nan 8.310 nan 0.000 0.468 417 A N 1.043 123.662 122.820 -0.336 0.000 2.238 417 A HA 0.545 4.865 4.320 -0.000 0.000 0.208 417 A C 1.307 178.484 177.584 -0.679 0.000 1.177 417 A CA 0.216 51.871 52.037 -0.635 0.000 0.804 417 A CB -0.754 17.596 19.000 -1.084 0.000 0.823 417 A HN 0.682 nan 8.150 nan 0.000 0.482 418 G N 0.004 108.577 108.800 -0.379 0.000 2.483 418 G HA2 0.471 4.430 3.960 -0.000 0.000 0.248 418 G HA3 0.471 4.430 3.960 -0.000 0.000 0.248 418 G C -0.159 174.588 174.900 -0.255 0.000 1.248 418 G CA -0.391 44.573 45.100 -0.226 0.000 0.838 418 G HN 0.242 nan 8.290 nan 0.000 0.566 419 R N 0.831 121.180 120.500 -0.251 0.000 2.621 419 R HA 0.456 4.795 4.340 -0.000 0.000 0.284 419 R C -1.144 175.131 176.300 -0.042 0.000 0.998 419 R CA -0.704 55.244 56.100 -0.253 0.000 0.895 419 R CB 2.209 32.078 30.300 -0.719 0.000 1.195 419 R HN 0.482 nan 8.270 nan 0.000 0.450 420 I N 2.052 122.640 120.570 0.031 0.000 2.499 420 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 420 I C -0.592 175.592 176.117 0.113 0.000 1.048 420 I CA -1.003 60.350 61.300 0.088 0.000 1.062 420 I CB 2.425 40.451 38.000 0.044 0.000 1.238 420 I HN 0.092 nan 8.210 nan 0.000 0.426 421 V N 4.346 124.356 119.914 0.161 0.000 2.588 421 V HA 0.580 4.699 4.120 -0.000 0.000 0.304 421 V C -0.186 175.925 176.094 0.028 0.000 1.042 421 V CA -0.569 61.788 62.300 0.094 0.000 0.877 421 V CB 2.022 33.938 31.823 0.155 0.000 0.996 421 V HN 0.839 nan 8.190 nan 0.000 0.425 422 S N 3.339 118.959 115.700 -0.134 0.000 2.568 422 S HA 0.893 5.363 4.470 -0.000 0.000 0.302 422 S C -1.132 173.249 174.600 -0.365 0.000 1.082 422 S CA -0.627 57.522 58.200 -0.086 0.000 1.009 422 S CB 1.800 64.976 63.200 -0.040 0.000 1.069 422 S HN 0.349 nan 8.310 nan 0.000 0.500 423 F N 0.905 120.873 119.950 0.029 0.000 2.563 423 F HA 0.515 5.042 4.527 -0.000 0.000 0.316 423 F C 0.033 175.834 175.800 0.002 0.000 1.076 423 F CA -0.712 57.310 58.000 0.037 0.000 0.921 423 F CB 1.855 40.867 39.000 0.020 0.000 1.209 423 F HN 0.761 nan 8.300 nan 0.000 0.462 424 D N 0.866 121.349 120.400 0.139 0.000 2.442 424 D HA 0.523 5.163 4.640 -0.000 0.000 0.254 424 D C 0.916 177.272 176.300 0.093 0.000 1.069 424 D CA -0.551 53.494 54.000 0.074 0.000 1.017 424 D CB 0.803 41.611 40.800 0.013 0.000 1.172 424 D HN 0.540 nan 8.370 nan 0.000 0.561 425 A N 0.382 123.234 122.820 0.054 0.000 1.915 425 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 425 A C 2.132 179.755 177.584 0.064 0.000 1.198 425 A CA 2.990 55.056 52.037 0.049 0.000 0.647 425 A CB -1.554 17.464 19.000 0.029 0.000 0.825 425 A HN 0.782 nan 8.150 nan 0.000 0.456 426 A N -2.400 120.456 122.820 0.060 0.000 2.121 426 A HA 0.354 4.674 4.320 -0.000 0.000 0.218 426 A C 1.956 179.600 177.584 0.101 0.000 1.154 426 A CA 1.496 53.571 52.037 0.064 0.000 0.679 426 A CB -0.865 18.160 19.000 0.041 0.000 0.795 426 A HN 2.111 nan 8.150 nan 0.000 0.458 427 G N -2.441 106.450 108.800 0.151 0.000 2.138 427 G HA2 0.050 4.010 3.960 -0.000 0.000 0.193 427 G HA3 0.050 4.010 3.960 -0.000 0.000 0.193 427 G C 0.519 175.612 174.900 0.321 0.000 0.998 427 G CA 0.061 45.305 45.100 0.240 0.000 0.668 427 G HN 1.345 nan 8.290 nan 0.000 0.516 428 G N 0.509 109.427 108.800 0.196 0.000 2.370 428 G HA2 0.534 4.494 3.960 -0.000 0.000 0.272 428 G HA3 0.534 4.494 3.960 -0.000 0.000 0.272 428 G C 0.473 175.378 174.900 0.007 0.000 1.208 428 G CA -0.082 45.065 45.100 0.079 0.000 0.856 428 G HN 0.930 nan 8.290 nan 0.000 0.500 429 W N 2.430 123.602 121.300 -0.213 0.000 2.627 429 W HA 0.687 5.346 4.660 -0.001 0.000 0.339 429 W C -1.162 175.143 176.519 -0.357 0.000 1.058 429 W CA -1.523 55.480 57.345 -0.570 0.000 1.223 429 W CB 1.275 30.340 29.460 -0.659 0.000 1.389 429 W HN 0.382 nan 8.180 nan 0.000 0.541 430 N N 1.859 120.418 118.700 -0.237 0.000 2.242 430 N HA 0.518 5.258 4.740 -0.000 0.000 0.292 430 N C -1.721 173.780 175.510 -0.014 0.000 1.125 430 N CA -0.792 52.139 53.050 -0.198 0.000 0.783 430 N CB 2.180 40.539 38.487 -0.214 0.000 1.558 430 N HN 0.485 nan 8.380 nan 0.000 0.472 431 I N 1.801 122.394 120.570 0.039 0.000 2.377 431 I HA 0.248 4.417 4.170 -0.000 0.000 0.293 431 I C -0.135 175.976 176.117 -0.010 0.000 0.987 431 I CA -0.807 60.542 61.300 0.081 0.000 1.185 431 I CB 1.410 39.508 38.000 0.163 0.000 1.341 431 I HN 0.287 nan 8.210 nan 0.000 0.455 432 E N 5.732 125.914 120.200 -0.029 0.000 2.130 432 E HA 0.125 4.475 4.350 -0.000 0.000 0.284 432 E C 0.070 176.621 176.600 -0.080 0.000 1.018 432 E CA -0.219 56.129 56.400 -0.086 0.000 0.817 432 E CB 1.379 31.005 29.700 -0.124 0.000 1.078 432 E HN 0.425 nan 8.360 nan 0.000 0.396 433 E N 1.814 121.963 120.200 -0.084 0.000 2.442 433 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 433 E C 1.065 177.622 176.600 -0.071 0.000 1.030 433 E CA 0.356 56.720 56.400 -0.059 0.000 0.869 433 E CB 0.260 29.934 29.700 -0.043 0.000 0.857 433 E HN 0.453 nan 8.360 nan 0.000 0.505 434 E N -0.706 119.401 120.200 -0.154 0.000 2.153 434 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 434 E C 1.151 177.625 176.600 -0.210 0.000 0.988 434 E CA 0.960 57.225 56.400 -0.224 0.000 0.811 434 E CB 0.031 29.450 29.700 -0.468 0.000 0.746 434 E HN 0.361 nan 8.360 nan 0.000 0.466 435 G N 0.536 109.211 108.800 -0.208 0.000 2.195 435 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 435 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 435 G C -0.120 174.655 174.900 -0.209 0.000 0.990 435 G CA 0.353 45.380 45.100 -0.121 0.000 0.639 435 G HN 0.325 nan 8.290 nan 0.000 0.514 436 Y N -1.265 118.833 120.300 -0.337 0.000 2.571 436 Y HA 0.878 5.428 4.550 -0.000 0.000 0.341 436 Y C -0.705 175.116 175.900 -0.131 0.000 1.076 436 Y CA -1.441 56.509 58.100 -0.249 0.000 1.029 436 Y CB 1.490 39.732 38.460 -0.364 0.000 1.308 436 Y HN 0.353 nan 8.280 nan 0.000 0.461 437 Q N 1.980 121.819 119.800 0.066 0.000 2.522 437 Q HA 0.880 5.220 4.340 -0.000 0.000 0.285 437 Q C -2.083 173.966 176.000 0.083 0.000 0.982 437 Q CA -0.269 55.546 55.803 0.020 0.000 0.805 437 Q CB 2.582 31.301 28.738 -0.032 0.000 1.457 437 Q HN 1.324 nan 8.270 nan 0.000 0.394 438 A N 0.963 123.819 122.820 0.061 0.000 2.572 438 A HA 0.857 5.176 4.320 -0.000 0.000 0.295 438 A C -1.401 176.203 177.584 0.033 0.000 1.072 438 A CA -0.035 52.038 52.037 0.059 0.000 0.691 438 A CB 1.371 20.416 19.000 0.075 0.000 1.291 438 A HN 1.231 nan 8.150 nan 0.000 0.404 439 V N -1.292 118.642 119.914 0.032 0.000 2.925 439 V HA 1.039 5.159 4.120 -0.000 0.000 0.311 439 V C 0.232 176.336 176.094 0.017 0.000 1.104 439 V CA -0.019 62.292 62.300 0.018 0.000 0.954 439 V CB 0.901 32.734 31.823 0.018 0.000 1.022 439 V HN 2.857 nan 8.190 nan 0.000 0.427 440 G N 2.213 111.018 108.800 0.008 0.000 2.371 440 G HA2 0.196 4.156 3.960 -0.000 0.000 0.663 440 G HA3 0.196 4.156 3.960 -0.000 0.000 0.663 440 G C 0.447 175.356 174.900 0.014 0.000 1.311 440 G CA 0.303 45.411 45.100 0.013 0.000 0.985 440 G HN 2.185 nan 8.290 nan 0.000 0.566 441 S N -1.291 114.425 115.700 0.027 0.000 2.469 441 S HA 0.182 4.652 4.470 -0.000 0.000 0.238 441 S C 1.972 176.621 174.600 0.083 0.000 0.998 441 S CA 1.937 60.161 58.200 0.041 0.000 0.957 441 S CB 0.077 63.306 63.200 0.049 0.000 0.764 441 S HN 2.134 nan 8.310 nan 0.000 0.514 442 G N 0.890 109.754 108.800 0.106 0.000 3.453 442 G HA2 0.275 4.235 3.960 -0.000 0.000 0.263 442 G HA3 0.275 4.235 3.960 -0.000 0.000 0.263 442 G C 1.206 176.183 174.900 0.128 0.000 1.060 442 G CA 0.297 45.528 45.100 0.218 0.000 0.793 442 G HN 0.605 nan 8.290 nan 0.000 0.532 443 S N 0.728 116.443 115.700 0.024 0.000 2.368 443 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 443 S C 2.158 176.729 174.600 -0.048 0.000 1.030 443 S CA 0.662 58.864 58.200 0.003 0.000 0.999 443 S CB -0.248 62.946 63.200 -0.010 0.000 0.844 443 S HN 0.084 nan 8.310 nan 0.000 0.459 444 L N 0.810 121.914 121.223 -0.198 0.000 2.046 444 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 444 L C 2.347 179.086 176.870 -0.217 0.000 1.077 444 L CA 1.302 55.976 54.840 -0.277 0.000 0.747 444 L CB -1.685 40.078 42.059 -0.493 0.000 0.896 444 L HN 0.253 nan 8.230 nan 0.000 0.432 445 F N -0.347 119.613 119.950 0.016 0.000 2.134 445 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 445 F C 2.492 178.302 175.800 0.017 0.000 1.097 445 F CA 0.997 59.004 58.000 0.012 0.000 1.264 445 F CB -1.420 37.581 39.000 0.002 0.000 1.001 445 F HN 0.062 nan 8.300 nan 0.000 0.479 446 A N -0.156 122.776 122.820 0.187 0.000 1.930 446 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 446 A C 2.222 179.850 177.584 0.074 0.000 1.175 446 A CA 1.636 53.743 52.037 0.116 0.000 0.627 446 A CB -0.667 18.395 19.000 0.102 0.000 0.815 446 A HN 0.313 nan 8.150 nan 0.000 0.443 447 K N -0.244 120.209 120.400 0.089 0.000 2.057 447 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 447 K C 2.366 179.023 176.600 0.094 0.000 1.050 447 K CA 1.438 57.815 56.287 0.150 0.000 0.935 447 K CB -0.130 32.469 32.500 0.164 0.000 0.715 447 K HN 0.425 nan 8.250 nan 0.000 0.439 448 S N -0.018 115.723 115.700 0.069 0.000 2.383 448 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 448 S C 1.982 176.593 174.600 0.019 0.000 1.026 448 S CA 1.281 59.515 58.200 0.056 0.000 0.981 448 S CB -0.205 63.040 63.200 0.075 0.000 0.818 448 S HN 0.283 nan 8.310 nan 0.000 0.472 449 S N 1.009 116.724 115.700 0.025 0.000 2.368 449 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 449 S C 1.905 176.457 174.600 -0.080 0.000 1.030 449 S CA 1.077 59.280 58.200 0.005 0.000 0.999 449 S CB -0.301 62.924 63.200 0.043 0.000 0.844 449 S HN 0.425 nan 8.310 nan 0.000 0.459 450 M N 0.707 120.189 119.600 -0.196 0.000 2.159 450 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 450 M C 2.325 178.281 176.300 -0.573 0.000 1.063 450 M CA 1.356 56.389 55.300 -0.446 0.000 1.110 450 M CB -0.306 31.864 32.600 -0.717 0.000 1.374 450 M HN 0.260 nan 8.290 nan 0.000 0.411 451 K N 0.380 120.500 120.400 -0.467 0.000 2.057 451 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 451 K C 1.961 178.542 176.600 -0.033 0.000 1.049 451 K CA 1.180 57.369 56.287 -0.164 0.000 0.931 451 K CB 0.156 32.689 32.500 0.055 0.000 0.714 451 K HN 0.083 nan 8.250 nan 0.000 0.440 452 K N 0.539 120.921 120.400 -0.031 0.000 2.097 452 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 452 K C 1.915 178.519 176.600 0.007 0.000 1.050 452 K CA 1.098 57.387 56.287 0.004 0.000 0.938 452 K CB -0.028 32.478 32.500 0.009 0.000 0.718 452 K HN 0.263 nan 8.250 nan 0.000 0.442 453 L N -0.675 120.542 121.223 -0.011 0.000 2.607 453 L HA 0.089 4.429 4.340 -0.000 0.000 0.228 453 L C 1.818 178.718 176.870 0.050 0.000 1.123 453 L CA -0.135 54.710 54.840 0.009 0.000 0.890 453 L CB -0.217 41.842 42.059 -0.000 0.000 1.103 453 L HN -0.030 nan 8.230 nan 0.000 0.468 454 Y N 1.632 121.873 120.300 -0.098 0.000 2.333 454 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 454 Y C 2.780 178.684 175.900 0.007 0.000 1.144 454 Y CA 1.053 59.122 58.100 -0.052 0.000 1.228 454 Y CB -0.153 38.278 38.460 -0.047 0.000 0.985 454 Y HN 0.308 nan 8.280 nan 0.000 0.542 455 S N -0.604 115.075 115.700 -0.034 0.000 2.382 455 S HA -0.264 4.206 4.470 -0.000 0.000 0.228 455 S C 1.684 176.216 174.600 -0.113 0.000 1.027 455 S CA 1.438 59.585 58.200 -0.089 0.000 0.991 455 S CB -0.648 62.541 63.200 -0.018 0.000 0.823 455 S HN 0.653 nan 8.310 nan 0.000 0.469 456 Q N 0.749 120.504 119.800 -0.076 0.000 2.488 456 Q HA 0.151 4.491 4.340 -0.000 0.000 0.211 456 Q C -0.291 175.661 176.000 -0.081 0.000 0.967 456 Q CA 0.247 56.013 55.803 -0.062 0.000 0.926 456 Q CB -0.159 28.557 28.738 -0.036 0.000 0.992 456 Q HN 0.406 nan 8.270 nan 0.000 0.506 457 V N 1.937 121.767 119.914 -0.139 0.000 2.405 457 V HA 0.013 4.132 4.120 -0.000 0.000 0.264 457 V C 1.153 177.181 176.094 -0.110 0.000 1.048 457 V CA 0.714 62.941 62.300 -0.121 0.000 0.966 457 V CB 0.861 32.606 31.823 -0.129 0.000 1.015 457 V HN 0.353 nan 8.190 nan 0.000 0.477 458 T N -0.547 113.972 114.554 -0.057 0.000 2.955 458 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 458 T C 0.237 174.944 174.700 0.013 0.000 1.002 458 T CA 0.319 62.403 62.100 -0.027 0.000 0.970 458 T CB 0.418 69.266 68.868 -0.033 0.000 1.091 458 T HN 0.688 nan 8.240 nan 0.000 0.495 459 D N -0.652 119.732 120.400 -0.027 0.000 2.768 459 D HA 0.319 4.959 4.640 -0.000 0.000 0.327 459 D C 1.326 177.381 176.300 -0.409 0.000 1.302 459 D CA -0.129 53.830 54.000 -0.070 0.000 0.897 459 D CB 0.824 41.584 40.800 -0.067 0.000 1.420 459 D HN 0.021 nan 8.370 nan 0.000 0.494 460 G N -0.271 108.053 108.800 -0.793 0.000 2.442 460 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 460 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 460 G C 0.998 175.594 174.900 -0.506 0.000 1.141 460 G CA 1.081 45.478 45.100 -1.172 0.000 0.763 460 G HN 0.559 nan 8.290 nan 0.000 0.554 461 D N 0.512 120.739 120.400 -0.289 0.000 2.117 461 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 461 D C 2.985 179.202 176.300 -0.138 0.000 0.982 461 D CA 1.571 55.468 54.000 -0.171 0.000 0.828 461 D CB -0.055 40.673 40.800 -0.120 0.000 0.967 461 D HN 0.444 nan 8.370 nan 0.000 0.464 462 S N -0.361 115.259 115.700 -0.133 0.000 2.406 462 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 462 S C 2.204 176.765 174.600 -0.066 0.000 1.020 462 S CA 1.143 59.291 58.200 -0.086 0.000 0.965 462 S CB -0.504 62.653 63.200 -0.073 0.000 0.798 462 S HN 0.205 nan 8.310 nan 0.000 0.488 463 G N 1.938 110.676 108.800 -0.103 0.000 2.418 463 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 463 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 463 G C 1.360 176.266 174.900 0.010 0.000 1.158 463 G CA 0.944 46.038 45.100 -0.010 0.000 0.771 463 G HN 0.462 nan 8.290 nan 0.000 0.545 464 L N 0.436 121.625 121.223 -0.057 0.000 2.056 464 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 464 L C 2.708 179.571 176.870 -0.011 0.000 1.078 464 L CA 1.820 56.645 54.840 -0.025 0.000 0.749 464 L CB -0.448 41.575 42.059 -0.060 0.000 0.901 464 L HN 0.183 nan 8.230 nan 0.000 0.433 465 R N -1.095 119.387 120.500 -0.031 0.000 2.096 465 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 465 R C 2.045 178.344 176.300 -0.001 0.000 1.127 465 R CA 1.751 57.836 56.100 -0.025 0.000 0.968 465 R CB -0.201 30.074 30.300 -0.041 0.000 0.861 465 R HN 0.355 nan 8.270 nan 0.000 0.440 466 V N 0.820 120.742 119.914 0.014 0.000 2.379 466 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 466 V C 2.481 178.604 176.094 0.047 0.000 1.044 466 V CA 1.735 64.055 62.300 0.033 0.000 1.036 466 V CB -0.578 31.280 31.823 0.058 0.000 0.664 466 V HN 0.486 nan 8.190 nan 0.000 0.453 467 A N -0.049 122.807 122.820 0.060 0.000 1.908 467 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 467 A C 2.372 179.998 177.584 0.070 0.000 1.181 467 A CA 2.292 54.371 52.037 0.071 0.000 0.627 467 A CB -0.731 18.316 19.000 0.079 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.445 468 V N -0.289 119.661 119.914 0.061 0.000 2.427 468 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 468 V C 2.452 178.612 176.094 0.109 0.000 1.051 468 V CA 2.202 64.550 62.300 0.080 0.000 1.048 468 V CB -0.659 31.197 31.823 0.055 0.000 0.666 468 V HN 0.743 nan 8.190 nan 0.000 0.456 469 E N 0.161 120.407 120.200 0.076 0.000 2.106 469 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 469 E C 2.262 178.944 176.600 0.137 0.000 0.984 469 E CA 1.121 57.578 56.400 0.094 0.000 0.806 469 E CB -0.189 29.530 29.700 0.032 0.000 0.750 469 E HN 0.574 nan 8.360 nan 0.000 0.458 470 A N 0.561 123.436 122.820 0.093 0.000 1.933 470 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 470 A C 2.002 179.647 177.584 0.102 0.000 1.175 470 A CA 0.889 52.976 52.037 0.083 0.000 0.628 470 A CB -0.365 18.666 19.000 0.052 0.000 0.814 470 A HN 0.274 nan 8.150 nan 0.000 0.444 471 L N -2.087 119.201 121.223 0.109 0.000 2.156 471 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 471 L C 2.207 179.135 176.870 0.096 0.000 1.095 471 L CA 1.480 56.378 54.840 0.096 0.000 0.770 471 L CB -1.112 41.005 42.059 0.096 0.000 0.914 471 L HN 0.589 nan 8.230 nan 0.000 0.439 472 Y N 0.299 120.617 120.300 0.029 0.000 2.163 472 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 472 Y C 2.341 178.242 175.900 0.003 0.000 1.136 472 Y CA 1.799 59.910 58.100 0.018 0.000 1.147 472 Y CB -0.024 38.448 38.460 0.021 0.000 0.987 472 Y HN 0.231 nan 8.280 nan 0.000 0.509 473 D N -0.083 120.383 120.400 0.110 0.000 2.144 473 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 473 D C 2.235 178.509 176.300 -0.044 0.000 0.984 473 D CA 1.307 55.327 54.000 0.033 0.000 0.834 473 D CB -0.374 40.484 40.800 0.096 0.000 0.955 473 D HN 0.484 nan 8.370 nan 0.000 0.465 474 A N 1.167 123.998 122.820 0.019 0.000 1.902 474 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 474 A C 2.321 179.862 177.584 -0.071 0.000 1.181 474 A CA 2.152 54.221 52.037 0.053 0.000 0.623 474 A CB -0.614 18.447 19.000 0.101 0.000 0.818 474 A HN 0.237 nan 8.150 nan 0.000 0.443 475 A N -0.569 122.177 122.820 -0.124 0.000 2.015 475 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 475 A C 1.817 179.245 177.584 -0.260 0.000 1.163 475 A CA 1.934 53.863 52.037 -0.180 0.000 0.646 475 A CB -0.528 18.353 19.000 -0.198 0.000 0.806 475 A HN 0.475 nan 8.150 nan 0.000 0.448 476 D N -0.180 120.020 120.400 -0.335 0.000 2.178 476 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 476 D C 0.911 177.031 176.300 -0.300 0.000 0.974 476 D CA 1.290 55.095 54.000 -0.325 0.000 0.841 476 D CB -0.024 40.593 40.800 -0.306 0.000 0.953 476 D HN 0.402 nan 8.370 nan 0.000 0.478 477 D N -0.854 119.297 120.400 -0.416 0.000 2.417 477 D HA 0.042 4.681 4.640 -0.000 0.000 0.207 477 D C -0.358 175.589 176.300 -0.588 0.000 1.075 477 D CA 0.093 53.708 54.000 -0.640 0.000 0.851 477 D CB 0.627 40.707 40.800 -1.199 0.000 0.976 477 D HN 0.189 nan 8.370 nan 0.000 0.505 478 D N -0.138 120.063 120.400 -0.332 0.000 2.549 478 D HA 0.073 4.713 4.640 -0.000 0.000 0.251 478 D C 1.133 177.390 176.300 -0.071 0.000 1.153 478 D CA -0.471 53.470 54.000 -0.098 0.000 0.861 478 D CB 1.581 42.439 40.800 0.097 0.000 1.207 478 D HN -0.197 nan 8.370 nan 0.000 0.543 479 S N 2.505 118.175 115.700 -0.050 0.000 2.474 479 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 479 S C 1.750 176.334 174.600 -0.025 0.000 0.997 479 S CA 0.642 58.815 58.200 -0.045 0.000 0.949 479 S CB -0.076 63.103 63.200 -0.035 0.000 0.766 479 S HN 0.445 nan 8.310 nan 0.000 0.517 480 A N 0.731 123.549 122.820 -0.004 0.000 2.208 480 A HA 0.317 4.637 4.320 -0.000 0.000 0.209 480 A C 0.980 178.564 177.584 0.001 0.000 1.161 480 A CA 0.351 52.390 52.037 0.004 0.000 0.782 480 A CB -0.284 18.728 19.000 0.019 0.000 0.816 480 A HN 0.454 nan 8.150 nan 0.000 0.477 481 T N 0.409 114.959 114.554 -0.007 0.000 2.794 481 T HA 0.528 4.877 4.350 -0.000 0.000 0.280 481 T C 0.264 174.940 174.700 -0.039 0.000 0.987 481 T CA 0.007 62.101 62.100 -0.010 0.000 0.993 481 T CB 1.550 70.421 68.868 0.006 0.000 0.939 481 T HN 0.307 nan 8.240 nan 0.000 0.449 482 G N 1.501 110.280 108.800 -0.035 0.000 2.338 482 G HA2 0.562 4.521 3.960 -0.000 0.000 0.298 482 G HA3 0.562 4.521 3.960 -0.000 0.000 0.298 482 G C 0.394 175.258 174.900 -0.060 0.000 1.140 482 G CA -0.621 44.448 45.100 -0.052 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.699 110.444 108.800 -0.091 0.000 2.580 483 G HA2 0.620 4.580 3.960 -0.000 0.000 0.278 483 G HA3 0.620 4.580 3.960 -0.000 0.000 0.278 483 G C -2.115 172.759 174.900 -0.044 0.000 1.212 483 G CA -1.063 43.983 45.100 -0.089 0.000 0.939 483 G HN 0.571 nan 8.290 nan 0.000 0.513 484 P HA 0.112 nan 4.420 nan 0.000 0.271 484 P C -1.044 176.145 177.300 -0.185 0.000 1.233 484 P CA -0.073 62.992 63.100 -0.058 0.000 0.764 484 P CB 1.190 33.026 31.700 0.226 0.000 0.825 485 D N 3.671 123.842 120.400 -0.382 0.000 2.441 485 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 485 D C 0.881 176.956 176.300 -0.376 0.000 1.156 485 D CA -0.413 53.412 54.000 -0.291 0.000 0.896 485 D CB 0.480 41.138 40.800 -0.238 0.000 1.028 485 D HN 0.008 nan 8.370 nan 0.000 0.509 486 L N 3.899 125.018 121.223 -0.174 0.000 2.313 486 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 486 L C 2.300 179.157 176.870 -0.022 0.000 1.119 486 L CA 0.641 55.455 54.840 -0.043 0.000 0.809 486 L CB -0.299 41.799 42.059 0.066 0.000 0.933 486 L HN 0.335 nan 8.230 nan 0.000 0.449 487 V N -0.726 119.159 119.914 -0.047 0.000 2.323 487 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 487 V C 2.417 178.491 176.094 -0.033 0.000 1.041 487 V CA 1.540 63.824 62.300 -0.027 0.000 1.025 487 V CB -0.434 31.372 31.823 -0.028 0.000 0.656 487 V HN 0.382 nan 8.190 nan 0.000 0.451 488 R N -0.209 120.250 120.500 -0.069 0.000 2.280 488 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 488 R C 1.519 177.783 176.300 -0.059 0.000 0.935 488 R CA 0.668 56.732 56.100 -0.059 0.000 1.033 488 R CB 0.223 30.481 30.300 -0.070 0.000 0.964 488 R HN 0.593 nan 8.270 nan 0.000 0.489 489 G N 1.863 110.599 108.800 -0.106 0.000 2.182 489 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 489 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 489 G C -0.018 174.787 174.900 -0.158 0.000 1.042 489 G CA -0.136 44.946 45.100 -0.031 0.000 0.775 489 G HN 0.221 nan 8.290 nan 0.000 0.501 490 I N -0.118 120.185 120.570 -0.446 0.000 2.354 490 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 490 I C 0.064 175.784 176.117 -0.662 0.000 0.989 490 I CA -0.888 60.212 61.300 -0.332 0.000 1.188 490 I CB 0.928 38.820 38.000 -0.181 0.000 1.342 490 I HN -0.023 nan 8.210 nan 0.000 0.457 491 F N 5.637 125.594 119.950 0.012 0.000 2.611 491 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 491 F C -2.294 173.512 175.800 0.011 0.000 1.061 491 F CA -2.500 55.510 58.000 0.017 0.000 0.954 491 F CB 1.017 40.026 39.000 0.015 0.000 1.301 491 F HN 0.186 nan 8.300 nan 0.000 0.482 492 P HA 0.139 nan 4.420 nan 0.000 0.269 492 P C -0.583 176.774 177.300 0.095 0.000 1.215 492 P CA -0.166 63.002 63.100 0.113 0.000 0.780 492 P CB 0.478 32.245 31.700 0.112 0.000 0.898 493 T N -0.959 113.620 114.554 0.040 0.000 2.934 493 T HA 0.799 5.149 4.350 -0.000 0.000 0.283 493 T C -0.510 174.196 174.700 0.010 0.000 1.005 493 T CA -0.737 61.371 62.100 0.013 0.000 1.041 493 T CB 1.306 70.149 68.868 -0.042 0.000 1.042 493 T HN 0.446 nan 8.240 nan 0.000 0.505 494 A N 1.112 123.937 122.820 0.008 0.000 2.594 494 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 494 A C -1.241 176.356 177.584 0.021 0.000 1.071 494 A CA -0.812 51.237 52.037 0.020 0.000 0.685 494 A CB 1.785 20.803 19.000 0.030 0.000 1.285 494 A HN 0.908 nan 8.150 nan 0.000 0.405 495 V N 1.911 121.849 119.914 0.040 0.000 2.709 495 V HA 0.592 4.711 4.120 -0.000 0.000 0.308 495 V C -0.734 175.410 176.094 0.083 0.000 1.062 495 V CA -0.368 61.963 62.300 0.051 0.000 0.901 495 V CB 1.809 33.666 31.823 0.056 0.000 1.003 495 V HN 0.827 nan 8.190 nan 0.000 0.425 496 I N 5.386 126.006 120.570 0.083 0.000 2.465 496 I HA 0.621 4.791 4.170 -0.000 0.000 0.291 496 I C -1.176 175.010 176.117 0.116 0.000 1.014 496 I CA -0.553 60.828 61.300 0.134 0.000 1.093 496 I CB 1.313 39.383 38.000 0.118 0.000 1.267 496 I HN 0.561 nan 8.210 nan 0.000 0.431 497 I N 7.162 127.820 120.570 0.146 0.000 2.447 497 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 497 I C -1.154 174.975 176.117 0.021 0.000 1.023 497 I CA -0.517 60.833 61.300 0.083 0.000 1.083 497 I CB 1.592 39.675 38.000 0.138 0.000 1.245 497 I HN 0.534 nan 8.210 nan 0.000 0.434 498 D N 4.746 125.058 120.400 -0.146 0.000 2.837 498 D HA 0.439 5.079 4.640 -0.000 0.000 0.294 498 D C 0.820 176.616 176.300 -0.840 0.000 1.158 498 D CA -0.608 53.114 54.000 -0.463 0.000 1.073 498 D CB 0.811 41.524 40.800 -0.146 0.000 1.419 498 D HN 0.355 nan 8.370 nan 0.000 0.584 499 A N -0.646 121.639 122.820 -0.892 0.000 2.076 499 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 499 A C 1.149 178.699 177.584 -0.056 0.000 1.160 499 A CA 1.501 53.233 52.037 -0.508 0.000 0.653 499 A CB -0.700 18.185 19.000 -0.192 0.000 0.801 499 A HN 0.507 nan 8.150 nan 0.000 0.455 500 D N -0.824 119.521 120.400 -0.092 0.000 2.339 500 D HA 0.349 4.989 4.640 -0.000 0.000 0.217 500 D C 1.066 177.286 176.300 -0.132 0.000 1.050 500 D CA 1.208 55.180 54.000 -0.047 0.000 0.856 500 D CB 0.248 41.021 40.800 -0.045 0.000 0.922 500 D HN 0.591 nan 8.370 nan 0.000 0.518 501 G N 0.609 109.267 108.800 -0.237 0.000 2.592 501 G HA2 0.075 4.035 3.960 -0.000 0.000 0.684 501 G HA3 0.075 4.035 3.960 -0.000 0.000 0.684 501 G C -0.612 174.132 174.900 -0.260 0.000 1.291 501 G CA -0.507 44.281 45.100 -0.520 0.000 0.891 501 G HN 0.318 nan 8.290 nan 0.000 0.544 502 A N -0.569 122.105 122.820 -0.243 0.000 2.354 502 A HA 0.777 5.097 4.320 -0.000 0.000 0.281 502 A C 0.558 178.110 177.584 -0.054 0.000 1.174 502 A CA 0.408 52.395 52.037 -0.083 0.000 0.828 502 A CB 0.277 19.255 19.000 -0.037 0.000 1.099 502 A HN 2.291 nan 8.150 nan 0.000 0.516 503 V N 0.729 120.633 119.914 -0.017 0.000 2.638 503 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 503 V C -0.632 175.468 176.094 0.010 0.000 1.052 503 V CA -1.241 61.054 62.300 -0.008 0.000 0.885 503 V CB 1.753 33.568 31.823 -0.015 0.000 0.999 503 V HN 0.744 nan 8.190 nan 0.000 0.424 504 D N 2.745 123.153 120.400 0.013 0.000 2.450 504 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 504 D C 0.157 176.462 176.300 0.008 0.000 1.162 504 D CA 0.387 54.396 54.000 0.015 0.000 0.879 504 D CB 1.983 42.794 40.800 0.018 0.000 1.163 504 D HN 0.490 nan 8.370 nan 0.000 0.472 505 V N 5.916 125.835 119.914 0.008 0.000 2.555 505 V HA 0.107 4.227 4.120 -0.000 0.000 0.286 505 V C -1.466 174.624 176.094 -0.006 0.000 1.044 505 V CA -1.126 61.172 62.300 -0.002 0.000 1.026 505 V CB 0.812 32.634 31.823 -0.002 0.000 0.981 505 V HN 0.473 nan 8.190 nan 0.000 0.480 506 P HA 0.108 nan 4.420 nan 0.000 0.272 506 P C 0.660 177.942 177.300 -0.029 0.000 1.223 506 P CA -0.218 62.872 63.100 -0.017 0.000 0.784 506 P CB 1.156 32.843 31.700 -0.022 0.000 0.923 507 E N 1.183 121.372 120.200 -0.018 0.000 2.085 507 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 507 E C 1.836 178.358 176.600 -0.131 0.000 0.994 507 E CA 1.840 58.222 56.400 -0.028 0.000 0.801 507 E CB -0.145 29.577 29.700 0.038 0.000 0.743 507 E HN 0.539 nan 8.360 nan 0.000 0.453 508 S N 0.179 115.813 115.700 -0.110 0.000 2.399 508 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 508 S C 2.022 176.517 174.600 -0.175 0.000 1.022 508 S CA 1.023 59.134 58.200 -0.148 0.000 0.983 508 S CB -0.257 62.891 63.200 -0.086 0.000 0.803 508 S HN 0.209 nan 8.310 nan 0.000 0.480 509 R N 0.498 120.917 120.500 -0.134 0.000 2.115 509 R HA 0.235 4.575 4.340 -0.000 0.000 0.226 509 R C 2.152 178.363 176.300 -0.147 0.000 1.100 509 R CA 1.220 57.249 56.100 -0.119 0.000 0.980 509 R CB -0.264 29.988 30.300 -0.081 0.000 0.875 509 R HN 0.494 nan 8.270 nan 0.000 0.445 510 I N 0.089 120.555 120.570 -0.173 0.000 2.406 510 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 510 I C 2.400 178.312 176.117 -0.342 0.000 1.122 510 I CA 0.872 62.068 61.300 -0.173 0.000 1.431 510 I CB -0.181 37.768 38.000 -0.085 0.000 1.087 510 I HN 0.191 nan 8.210 nan 0.000 0.424 511 A N 0.470 122.904 122.820 -0.643 0.000 1.902 511 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 511 A C 2.194 179.518 177.584 -0.433 0.000 1.181 511 A CA 1.727 53.147 52.037 -1.029 0.000 0.623 511 A CB -0.556 17.786 19.000 -1.096 0.000 0.818 511 A HN 0.387 nan 8.150 nan 0.000 0.443 512 E N -0.373 119.662 120.200 -0.276 0.000 2.110 512 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 512 E C 1.901 178.425 176.600 -0.126 0.000 0.988 512 E CA 1.198 57.502 56.400 -0.160 0.000 0.804 512 E CB -0.209 29.416 29.700 -0.125 0.000 0.745 512 E HN 0.652 nan 8.360 nan 0.000 0.458 513 L N -0.206 120.939 121.223 -0.129 0.000 2.131 513 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 513 L C 2.466 179.285 176.870 -0.084 0.000 1.087 513 L CA 0.774 55.558 54.840 -0.094 0.000 0.767 513 L CB -0.314 41.700 42.059 -0.076 0.000 0.917 513 L HN 0.143 nan 8.230 nan 0.000 0.441 514 A N -0.230 122.549 122.820 -0.068 0.000 1.898 514 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 514 A C 2.369 179.938 177.584 -0.025 0.000 1.181 514 A CA 1.101 53.142 52.037 0.007 0.000 0.620 514 A CB -0.323 18.794 19.000 0.195 0.000 0.819 514 A HN 0.192 nan 8.150 nan 0.000 0.442 515 R N -0.283 120.201 120.500 -0.028 0.000 2.092 515 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 515 R C 2.334 178.598 176.300 -0.061 0.000 1.119 515 R CA 1.410 57.497 56.100 -0.021 0.000 0.970 515 R CB -1.133 29.152 30.300 -0.024 0.000 0.864 515 R HN 0.524 nan 8.270 nan 0.000 0.440 516 A N 0.498 123.271 122.820 -0.079 0.000 1.968 516 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 516 A C 2.250 179.765 177.584 -0.116 0.000 1.169 516 A CA 0.853 52.840 52.037 -0.084 0.000 0.638 516 A CB -0.318 18.637 19.000 -0.076 0.000 0.812 516 A HN 0.186 nan 8.150 nan 0.000 0.446 517 I N -0.506 119.962 120.570 -0.170 0.000 2.286 517 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 517 I C 2.197 178.112 176.117 -0.336 0.000 1.104 517 I CA 0.970 62.108 61.300 -0.269 0.000 1.397 517 I CB -0.193 37.583 38.000 -0.373 0.000 1.072 517 I HN 0.273 nan 8.210 nan 0.000 0.417 518 I N 0.457 120.843 120.570 -0.306 0.000 2.226 518 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 518 I C 2.526 178.586 176.117 -0.096 0.000 1.100 518 I CA 1.297 62.477 61.300 -0.200 0.000 1.374 518 I CB -0.213 37.746 38.000 -0.068 0.000 1.057 518 I HN 0.191 nan 8.210 nan 0.000 0.413 519 E N 0.542 120.695 120.200 -0.078 0.000 2.077 519 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 519 E C 2.275 178.845 176.600 -0.050 0.000 0.989 519 E CA 1.516 57.887 56.400 -0.048 0.000 0.800 519 E CB -0.128 29.547 29.700 -0.042 0.000 0.746 519 E HN 0.261 nan 8.360 nan 0.000 0.452 520 S N -0.572 115.085 115.700 -0.071 0.000 2.419 520 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 520 S C 1.666 176.236 174.600 -0.049 0.000 1.016 520 S CA 1.003 59.167 58.200 -0.061 0.000 0.974 520 S CB -0.082 63.072 63.200 -0.076 0.000 0.786 520 S HN 0.207 nan 8.310 nan 0.000 0.492 521 R N 0.416 120.882 120.500 -0.057 0.000 2.362 521 R HA 0.287 4.627 4.340 -0.000 0.000 0.227 521 R C 0.818 177.119 176.300 0.002 0.000 0.905 521 R CA 0.099 56.187 56.100 -0.020 0.000 1.067 521 R CB 0.446 30.743 30.300 -0.006 0.000 1.078 521 R HN 0.335 nan 8.270 nan 0.000 0.516 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517