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 3ioe_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QFXXXXXXXA YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 I N 3.610 124.169 120.570 -0.018 0.000 2.752 3 I HA 0.155 4.316 4.170 -0.015 0.000 0.289 3 I C -1.416 174.698 176.117 -0.004 0.000 1.197 3 I CA -0.731 60.552 61.300 -0.029 0.000 1.432 3 I CB 0.279 38.254 38.000 -0.041 0.000 1.359 3 I HN 0.475 nan 8.210 nan 0.000 0.571 4 P HA 0.090 nan 4.420 nan 0.000 0.270 4 P C -0.635 176.716 177.300 0.085 0.000 1.227 4 P CA -0.490 62.646 63.100 0.060 0.000 0.788 4 P CB 0.400 32.162 31.700 0.103 0.000 0.926 5 A N 1.504 124.376 122.820 0.086 0.000 2.524 5 A HA 0.275 4.587 4.320 -0.015 0.000 0.250 5 A C -0.585 177.002 177.584 0.004 0.000 1.078 5 A CA 0.240 52.261 52.037 -0.026 0.000 0.761 5 A CB -1.047 17.895 19.000 -0.097 0.000 1.012 5 A HN 0.484 nan 8.150 nan 0.000 0.500 6 F N 4.730 124.542 119.950 -0.230 0.000 2.499 6 F HA 0.417 4.936 4.527 -0.013 0.000 0.333 6 F C -0.493 175.153 175.800 -0.257 0.000 1.138 6 F CA -0.712 57.187 58.000 -0.168 0.000 0.945 6 F CB 1.238 40.228 39.000 -0.017 0.000 1.181 6 F HN 0.628 nan 8.300 nan 0.000 0.435 7 H N 6.504 125.204 119.070 -0.616 0.000 2.685 7 H HA 0.302 4.850 4.556 -0.013 0.000 0.286 7 H C -2.503 172.326 175.328 -0.833 0.000 1.102 7 H CA -2.277 53.444 56.048 -0.545 0.000 1.254 7 H CB 0.637 30.233 29.762 -0.276 0.000 1.397 7 H HN 0.366 nan 8.280 nan 0.000 0.473 8 P HA -0.009 nan 4.420 nan 0.000 0.265 8 P C 1.147 178.350 177.300 -0.162 0.000 1.187 8 P CA 0.978 63.866 63.100 -0.352 0.000 0.766 8 P CB 0.601 32.272 31.700 -0.048 0.000 0.820 9 G N 1.066 109.822 108.800 -0.073 0.000 2.162 9 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.260 9 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.260 9 G C -0.091 174.784 174.900 -0.043 0.000 0.976 9 G CA 0.018 45.100 45.100 -0.030 0.000 0.655 9 G HN 0.581 nan 8.290 nan 0.000 0.533 10 E N -1.177 118.976 120.200 -0.079 0.000 2.336 10 E HA 0.595 4.936 4.350 -0.015 0.000 0.267 10 E C -0.659 175.922 176.600 -0.031 0.000 0.906 10 E CA -1.309 55.059 56.400 -0.054 0.000 0.781 10 E CB 1.917 31.578 29.700 -0.064 0.000 1.261 10 E HN 0.111 nan 8.360 nan 0.000 0.436 11 L N 2.870 124.088 121.223 -0.009 0.000 2.456 11 L HA 0.115 4.447 4.340 -0.015 0.000 0.277 11 L C -0.779 176.084 176.870 -0.011 0.000 1.124 11 L CA 0.300 55.148 54.840 0.013 0.000 0.880 11 L CB -0.361 41.705 42.059 0.011 0.000 1.192 11 L HN 0.363 nan 8.230 nan 0.000 0.463 12 N N 4.860 123.569 118.700 0.015 0.000 2.425 12 N HA 0.287 5.018 4.740 -0.015 0.000 0.268 12 N C -1.133 174.233 175.510 -0.240 0.000 0.991 12 N CA -0.479 52.506 53.050 -0.108 0.000 0.931 12 N CB 2.015 40.542 38.487 0.066 0.000 1.130 12 N HN 0.303 nan 8.380 nan 0.000 0.493 13 V N 3.570 123.251 119.914 -0.387 0.000 2.398 13 V HA 0.388 4.500 4.120 -0.015 0.000 0.286 13 V C -0.927 174.900 176.094 -0.446 0.000 1.026 13 V CA -0.548 61.601 62.300 -0.251 0.000 0.868 13 V CB 0.223 31.987 31.823 -0.100 0.000 0.982 13 V HN 0.495 nan 8.190 nan 0.000 0.443 14 Y N 1.841 122.229 120.300 0.148 0.000 2.391 14 Y HA 0.415 4.957 4.550 -0.012 0.000 0.341 14 Y C 1.041 177.085 175.900 0.240 0.000 0.965 14 Y CA -0.639 57.560 58.100 0.166 0.000 1.067 14 Y CB 2.403 40.948 38.460 0.142 0.000 1.199 14 Y HN 0.509 nan 8.280 nan 0.000 0.450 15 S N 1.003 116.884 115.700 0.300 0.000 2.502 15 S HA 0.300 4.762 4.470 -0.015 0.000 0.215 15 S C 0.619 175.374 174.600 0.258 0.000 1.009 15 S CA 0.010 58.331 58.200 0.203 0.000 0.908 15 S CB 0.345 63.600 63.200 0.091 0.000 0.801 15 S HN 0.655 nan 8.310 nan 0.000 0.505 16 A N 2.449 125.436 122.820 0.279 0.000 2.274 16 A HA 0.597 4.908 4.320 -0.015 0.000 0.309 16 A C -1.847 175.853 177.584 0.194 0.000 1.226 16 A CA -1.605 50.549 52.037 0.196 0.000 0.853 16 A CB 0.543 19.608 19.000 0.108 0.000 1.146 16 A HN 0.019 nan 8.150 nan 0.000 0.518 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.728 178.917 177.300 -0.184 0.000 1.153 17 P CA 2.050 65.130 63.100 -0.033 0.000 0.858 17 P CB 0.246 31.970 31.700 0.039 0.000 0.789 18 G N -0.651 108.090 108.800 -0.099 0.000 2.422 18 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.218 18 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.218 18 G C 1.231 176.039 174.900 -0.153 0.000 1.140 18 G CA 0.769 45.799 45.100 -0.117 0.000 0.775 18 G HN 0.174 nan 8.290 nan 0.000 0.545 19 D N -0.030 120.294 120.400 -0.127 0.000 2.084 19 D HA -0.097 4.535 4.640 -0.015 0.000 0.194 19 D C 2.594 178.637 176.300 -0.429 0.000 0.990 19 D CA 0.808 54.705 54.000 -0.171 0.000 0.826 19 D CB -0.659 40.149 40.800 0.013 0.000 0.971 19 D HN 0.100 nan 8.370 nan 0.000 0.453 20 V N 0.616 120.237 119.914 -0.489 0.000 2.515 20 V HA -0.176 3.935 4.120 -0.015 0.000 0.250 20 V C 2.108 177.898 176.094 -0.507 0.000 1.058 20 V CA 1.944 63.852 62.300 -0.654 0.000 1.064 20 V CB -0.412 30.983 31.823 -0.713 0.000 0.675 20 V HN 0.192 nan 8.190 nan 0.000 0.461 21 A N -0.520 122.052 122.820 -0.413 0.000 1.898 21 A HA -0.202 4.109 4.320 -0.015 0.000 0.216 21 A C 1.973 179.404 177.584 -0.254 0.000 1.181 21 A CA 1.898 53.754 52.037 -0.302 0.000 0.620 21 A CB -0.599 18.259 19.000 -0.237 0.000 0.819 21 A HN 0.597 nan 8.150 nan 0.000 0.442 22 D N -0.309 119.943 120.400 -0.247 0.000 2.123 22 D HA -0.074 4.557 4.640 -0.015 0.000 0.200 22 D C 2.115 178.276 176.300 -0.232 0.000 0.976 22 D CA 1.376 55.257 54.000 -0.198 0.000 0.831 22 D CB -0.373 40.332 40.800 -0.158 0.000 0.974 22 D HN 0.218 nan 8.370 nan 0.000 0.469 23 V N 0.755 120.472 119.914 -0.328 0.000 2.358 23 V HA -0.204 3.907 4.120 -0.015 0.000 0.246 23 V C 2.611 178.491 176.094 -0.357 0.000 1.047 23 V CA 1.761 63.841 62.300 -0.368 0.000 1.035 23 V CB -0.586 30.918 31.823 -0.532 0.000 0.658 23 V HN 0.185 nan 8.190 nan 0.000 0.452 24 S N -0.144 115.353 115.700 -0.338 0.000 2.359 24 S HA -0.298 4.163 4.470 -0.015 0.000 0.224 24 S C 2.244 176.719 174.600 -0.208 0.000 1.035 24 S CA 2.220 60.258 58.200 -0.268 0.000 1.018 24 S CB -0.353 62.704 63.200 -0.237 0.000 0.876 24 S HN 0.564 nan 8.310 nan 0.000 0.448 25 R N 0.474 120.863 120.500 -0.185 0.000 2.083 25 R HA -0.063 4.268 4.340 -0.015 0.000 0.237 25 R C 2.422 178.644 176.300 -0.130 0.000 1.137 25 R CA 1.545 57.561 56.100 -0.139 0.000 0.951 25 R CB -0.795 29.430 30.300 -0.126 0.000 0.851 25 R HN 0.467 nan 8.270 nan 0.000 0.434 26 A N 1.054 123.786 122.820 -0.147 0.000 1.902 26 A HA -0.124 4.187 4.320 -0.015 0.000 0.217 26 A C 2.238 179.739 177.584 -0.138 0.000 1.181 26 A CA 1.228 53.189 52.037 -0.125 0.000 0.623 26 A CB -0.548 18.378 19.000 -0.123 0.000 0.818 26 A HN 0.375 nan 8.150 nan 0.000 0.443 27 L N -1.357 119.742 121.223 -0.207 0.000 2.056 27 L HA -0.153 4.178 4.340 -0.015 0.000 0.207 27 L C 2.845 179.633 176.870 -0.136 0.000 1.078 27 L CA 1.495 56.203 54.840 -0.220 0.000 0.749 27 L CB -0.415 41.428 42.059 -0.361 0.000 0.901 27 L HN 0.421 nan 8.230 nan 0.000 0.433 28 R N 0.282 120.708 120.500 -0.124 0.000 2.096 28 R HA -0.144 4.187 4.340 -0.015 0.000 0.235 28 R C 2.262 178.525 176.300 -0.061 0.000 1.127 28 R CA 1.135 57.185 56.100 -0.083 0.000 0.968 28 R CB -0.141 30.113 30.300 -0.076 0.000 0.861 28 R HN 0.351 nan 8.270 nan 0.000 0.440 29 L N 0.237 121.422 121.223 -0.064 0.000 2.265 29 L HA -0.113 4.218 4.340 -0.015 0.000 0.215 29 L C 2.046 178.894 176.870 -0.036 0.000 1.117 29 L CA 1.595 56.407 54.840 -0.047 0.000 0.782 29 L CB -0.497 41.533 42.059 -0.048 0.000 0.914 29 L HN 0.362 nan 8.230 nan 0.000 0.441 30 T N -3.384 111.146 114.554 -0.040 0.000 3.169 30 T HA 0.211 4.552 4.350 -0.015 0.000 0.250 30 T C 1.258 175.949 174.700 -0.015 0.000 1.111 30 T CA 0.336 62.423 62.100 -0.022 0.000 1.010 30 T CB 0.132 68.991 68.868 -0.016 0.000 0.984 30 T HN 0.456 nan 8.240 nan 0.000 0.537 31 G N 1.995 110.783 108.800 -0.021 0.000 2.225 31 G HA2 -0.207 3.745 3.960 -0.015 0.000 0.264 31 G HA3 -0.207 3.745 3.960 -0.015 0.000 0.264 31 G C -0.095 174.799 174.900 -0.010 0.000 1.060 31 G CA -0.590 44.502 45.100 -0.013 0.000 0.833 31 G HN 0.572 nan 8.290 nan 0.000 0.498 32 R N -0.461 120.024 120.500 -0.024 0.000 2.536 32 R HA 0.577 4.909 4.340 -0.015 0.000 0.279 32 R C 0.287 176.574 176.300 -0.021 0.000 1.001 32 R CA -0.799 55.288 56.100 -0.022 0.000 1.027 32 R CB 0.728 31.000 30.300 -0.047 0.000 1.096 32 R HN 0.189 nan 8.270 nan 0.000 0.502 33 R N 1.309 121.807 120.500 -0.004 0.000 2.229 33 R HA 0.307 4.638 4.340 -0.015 0.000 0.332 33 R C -0.560 175.746 176.300 0.010 0.000 0.989 33 R CA -0.835 55.268 56.100 0.005 0.000 0.842 33 R CB 1.270 31.584 30.300 0.024 0.000 1.119 33 R HN 0.260 nan 8.270 nan 0.000 0.456 34 V N 5.442 125.354 119.914 -0.004 0.000 2.455 34 V HA 0.231 4.342 4.120 -0.015 0.000 0.273 34 V C 0.549 176.672 176.094 0.049 0.000 1.045 34 V CA -0.061 62.236 62.300 -0.005 0.000 0.976 34 V CB 1.015 32.811 31.823 -0.045 0.000 0.993 34 V HN 0.513 nan 8.190 nan 0.000 0.475 35 M N 6.118 125.769 119.600 0.084 0.000 2.268 35 M HA 0.501 4.973 4.480 -0.015 0.000 0.344 35 M C -0.839 175.557 176.300 0.160 0.000 1.106 35 M CA -0.816 54.602 55.300 0.198 0.000 1.010 35 M CB 1.453 34.188 32.600 0.225 0.000 1.649 35 M HN 0.479 nan 8.290 nan 0.000 0.443 36 L N 4.243 125.585 121.223 0.198 0.000 2.313 36 L HA 0.629 4.961 4.340 -0.015 0.000 0.283 36 L C -1.095 175.862 176.870 0.144 0.000 1.013 36 L CA -0.388 54.526 54.840 0.124 0.000 0.816 36 L CB 1.542 43.643 42.059 0.069 0.000 1.236 36 L HN 0.475 nan 8.230 nan 0.000 0.419 37 V N 7.003 126.958 119.914 0.068 0.000 2.284 37 V HA 0.420 4.531 4.120 -0.015 0.000 0.274 37 V C -2.265 173.820 176.094 -0.014 0.000 1.023 37 V CA -1.362 60.941 62.300 0.005 0.000 0.808 37 V CB 1.064 32.880 31.823 -0.012 0.000 1.035 37 V HN 0.705 nan 8.190 nan 0.000 0.445 38 P HA 0.402 nan 4.420 nan 0.000 0.281 38 P C -0.126 177.211 177.300 0.061 0.000 1.252 38 P CA 0.166 63.278 63.100 0.020 0.000 0.778 38 P CB 1.053 32.785 31.700 0.054 0.000 0.895 39 T N -0.486 114.117 114.554 0.082 0.000 2.865 39 T HA 0.563 4.904 4.350 -0.015 0.000 0.294 39 T C 0.246 174.975 174.700 0.048 0.000 1.119 39 T CA -0.843 61.294 62.100 0.061 0.000 1.007 39 T CB 1.105 69.935 68.868 -0.062 0.000 1.225 39 T HN 0.155 nan 8.240 nan 0.000 0.515 40 M N 1.484 121.096 119.600 0.021 0.000 2.673 40 M HA 0.371 4.842 4.480 -0.015 0.000 0.334 40 M C 1.121 177.431 176.300 0.017 0.000 1.211 40 M CA -0.048 55.223 55.300 -0.048 0.000 0.962 40 M CB -0.090 32.399 32.600 -0.184 0.000 1.343 40 M HN 1.249 nan 8.290 nan 0.000 0.511 41 G N 1.459 110.247 108.800 -0.021 0.000 2.697 41 G HA2 -0.097 3.855 3.960 -0.015 0.000 0.240 41 G HA3 -0.097 3.855 3.960 -0.015 0.000 0.240 41 G C 0.201 175.111 174.900 0.018 0.000 1.346 41 G CA -0.087 45.007 45.100 -0.009 0.000 0.887 41 G HN 1.159 nan 8.290 nan 0.000 0.569 42 A N -2.007 120.837 122.820 0.041 0.000 2.362 42 A HA -0.022 4.289 4.320 -0.015 0.000 0.290 42 A C 0.664 178.237 177.584 -0.018 0.000 1.441 42 A CA 1.713 53.776 52.037 0.043 0.000 0.743 42 A CB -1.918 17.130 19.000 0.079 0.000 1.125 42 A HN 1.845 nan 8.150 nan 0.000 0.378 43 L N 1.967 123.130 121.223 -0.099 0.000 2.360 43 L HA 0.563 4.894 4.340 -0.015 0.000 0.276 43 L C 0.927 177.871 176.870 0.124 0.000 1.121 43 L CA -0.321 54.423 54.840 -0.160 0.000 0.845 43 L CB 0.401 42.376 42.059 -0.140 0.000 1.143 43 L HN 0.806 nan 8.230 nan 0.000 0.452 44 H N -0.281 119.057 119.070 0.448 0.000 2.810 44 H HA 0.362 4.910 4.556 -0.014 0.000 0.316 44 H C 0.358 175.789 175.328 0.172 0.000 1.426 44 H CA -0.970 55.212 56.048 0.225 0.000 1.413 44 H CB 0.581 30.432 29.762 0.148 0.000 1.874 44 H HN 0.343 nan 8.280 nan 0.000 0.737 45 E N 0.365 120.755 120.200 0.315 0.000 2.209 45 E HA -0.133 4.208 4.350 -0.015 0.000 0.196 45 E C 2.133 178.840 176.600 0.178 0.000 0.993 45 E CA 1.216 57.728 56.400 0.188 0.000 0.819 45 E CB -0.627 29.146 29.700 0.123 0.000 0.745 45 E HN 0.891 nan 8.360 nan 0.000 0.477 46 G N 0.574 109.574 108.800 0.333 0.000 2.446 46 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.217 46 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.217 46 G C 1.203 176.052 174.900 -0.084 0.000 1.168 46 G CA 1.229 46.401 45.100 0.121 0.000 0.771 46 G HN 0.387 nan 8.290 nan 0.000 0.551 47 H N 0.159 119.179 119.070 -0.083 0.000 2.423 47 H HA 0.115 4.662 4.556 -0.015 0.000 0.297 47 H C 2.560 177.865 175.328 -0.039 0.000 1.075 47 H CA 0.877 56.872 56.048 -0.088 0.000 1.342 47 H CB -0.096 29.567 29.762 -0.166 0.000 1.395 47 H HN 0.250 nan 8.280 nan 0.000 0.530 48 L N 0.007 121.288 121.223 0.097 0.000 2.141 48 L HA -0.099 4.232 4.340 -0.015 0.000 0.209 48 L C 2.698 179.580 176.870 0.020 0.000 1.094 48 L CA 0.709 55.580 54.840 0.051 0.000 0.763 48 L CB -0.516 41.576 42.059 0.055 0.000 0.908 48 L HN 0.362 nan 8.230 nan 0.000 0.437 49 A N 0.499 123.338 122.820 0.031 0.000 1.972 49 A HA -0.133 4.178 4.320 -0.015 0.000 0.219 49 A C 2.270 179.849 177.584 -0.009 0.000 1.169 49 A CA 1.212 53.260 52.037 0.018 0.000 0.635 49 A CB -0.526 18.499 19.000 0.041 0.000 0.810 49 A HN 0.354 nan 8.150 nan 0.000 0.446 50 L N -0.619 120.603 121.223 -0.002 0.000 2.017 50 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 50 L C 2.521 179.263 176.870 -0.214 0.000 1.073 50 L CA 1.259 56.070 54.840 -0.048 0.000 0.745 50 L CB -0.915 41.155 42.059 0.019 0.000 0.894 50 L HN 0.235 nan 8.230 nan 0.000 0.432 51 V N 0.096 119.933 119.914 -0.128 0.000 2.287 51 V HA -0.282 3.830 4.120 -0.015 0.000 0.248 51 V C 2.634 178.619 176.094 -0.182 0.000 1.053 51 V CA 1.833 64.042 62.300 -0.152 0.000 1.027 51 V CB -0.655 31.133 31.823 -0.060 0.000 0.646 51 V HN 0.418 nan 8.190 nan 0.000 0.447 52 R N -0.037 120.392 120.500 -0.120 0.000 2.115 52 R HA -0.017 4.314 4.340 -0.015 0.000 0.226 52 R C 2.426 178.645 176.300 -0.134 0.000 1.100 52 R CA 1.232 57.275 56.100 -0.094 0.000 0.980 52 R CB -0.546 29.730 30.300 -0.041 0.000 0.875 52 R HN 0.534 nan 8.270 nan 0.000 0.445 53 A N 1.343 124.052 122.820 -0.185 0.000 1.902 53 A HA -0.134 4.177 4.320 -0.015 0.000 0.217 53 A C 2.358 179.694 177.584 -0.414 0.000 1.181 53 A CA 1.749 53.670 52.037 -0.194 0.000 0.623 53 A CB -0.643 18.299 19.000 -0.097 0.000 0.818 53 A HN 0.387 nan 8.150 nan 0.000 0.443 54 A N -0.405 121.906 122.820 -0.849 0.000 1.873 54 A HA -0.136 4.175 4.320 -0.015 0.000 0.215 54 A C 2.116 179.538 177.584 -0.271 0.000 1.186 54 A CA 1.703 53.213 52.037 -0.879 0.000 0.616 54 A CB -0.454 18.014 19.000 -0.885 0.000 0.823 54 A HN 0.482 nan 8.150 nan 0.000 0.442 55 K N -0.319 119.964 120.400 -0.195 0.000 2.113 55 K HA -0.202 4.109 4.320 -0.015 0.000 0.208 55 K C 2.086 178.662 176.600 -0.039 0.000 1.047 55 K CA 1.684 57.923 56.287 -0.081 0.000 0.928 55 K CB -0.200 32.263 32.500 -0.063 0.000 0.716 55 K HN 0.714 nan 8.250 nan 0.000 0.446 56 R N 0.561 121.037 120.500 -0.039 0.000 2.323 56 R HA 0.045 4.377 4.340 -0.015 0.000 0.198 56 R C 0.090 176.404 176.300 0.024 0.000 0.988 56 R CA 0.089 56.188 56.100 -0.002 0.000 1.041 56 R CB -0.155 30.147 30.300 0.004 0.000 0.926 56 R HN -0.176 nan 8.270 nan 0.000 0.476 57 V N 3.635 123.570 119.914 0.036 0.000 2.479 57 V HA 0.150 4.262 4.120 -0.015 0.000 0.281 57 V C -2.016 174.103 176.094 0.041 0.000 1.031 57 V CA -1.696 60.640 62.300 0.060 0.000 1.038 57 V CB 0.866 32.751 31.823 0.102 0.000 0.981 57 V HN 0.147 nan 8.190 nan 0.000 0.478 58 P HA 0.191 nan 4.420 nan 0.000 0.264 58 P C 0.958 178.275 177.300 0.029 0.000 1.193 58 P CA 1.391 64.509 63.100 0.029 0.000 0.763 58 P CB 0.538 32.254 31.700 0.026 0.000 0.810 59 G N 2.019 110.835 108.800 0.027 0.000 2.159 59 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.256 59 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.256 59 G C 0.306 175.221 174.900 0.026 0.000 0.977 59 G CA 0.204 45.320 45.100 0.025 0.000 0.652 59 G HN 0.744 nan 8.290 nan 0.000 0.531 60 S N -0.967 114.751 115.700 0.030 0.000 2.560 60 S HA 0.549 5.010 4.470 -0.015 0.000 0.284 60 S C 0.237 174.856 174.600 0.031 0.000 1.327 60 S CA 0.062 58.281 58.200 0.031 0.000 1.055 60 S CB 2.505 65.721 63.200 0.025 0.000 0.868 60 S HN 1.624 nan 8.310 nan 0.000 0.506 61 V N 3.608 123.536 119.914 0.022 0.000 2.540 61 V HA 0.538 4.649 4.120 -0.015 0.000 0.302 61 V C -0.713 175.397 176.094 0.028 0.000 1.035 61 V CA -0.794 61.525 62.300 0.032 0.000 0.873 61 V CB 1.748 33.566 31.823 -0.008 0.000 0.992 61 V HN 0.883 nan 8.190 nan 0.000 0.428 62 V N 7.486 127.425 119.914 0.042 0.000 2.406 62 V HA 0.400 4.511 4.120 -0.015 0.000 0.272 62 V C 0.003 176.130 176.094 0.056 0.000 1.043 62 V CA -0.399 61.917 62.300 0.027 0.000 0.915 62 V CB 1.384 33.201 31.823 -0.009 0.000 0.988 62 V HN 0.654 nan 8.190 nan 0.000 0.466 63 V N 6.148 126.094 119.914 0.053 0.000 2.370 63 V HA 0.388 4.499 4.120 -0.015 0.000 0.283 63 V C -0.041 176.105 176.094 0.087 0.000 1.023 63 V CA -0.507 61.841 62.300 0.079 0.000 0.857 63 V CB 1.719 33.572 31.823 0.050 0.000 0.985 63 V HN 0.613 nan 8.190 nan 0.000 0.443 64 V N 4.781 124.758 119.914 0.105 0.000 2.347 64 V HA 0.409 4.521 4.120 -0.015 0.000 0.280 64 V C 0.403 176.579 176.094 0.138 0.000 1.021 64 V CA -0.438 61.916 62.300 0.089 0.000 0.847 64 V CB 1.854 33.709 31.823 0.053 0.000 0.990 64 V HN 0.988 nan 8.190 nan 0.000 0.444 65 S N 5.839 121.628 115.700 0.148 0.000 2.562 65 S HA 0.746 5.207 4.470 -0.015 0.000 0.275 65 S C -0.554 174.097 174.600 0.086 0.000 1.281 65 S CA -0.595 57.707 58.200 0.170 0.000 1.045 65 S CB 1.111 64.451 63.200 0.235 0.000 0.962 65 S HN 0.514 nan 8.310 nan 0.000 0.503 66 I N 3.332 123.925 120.570 0.039 0.000 2.411 66 I HA 0.512 4.674 4.170 -0.015 0.000 0.284 66 I C -1.207 174.959 176.117 0.083 0.000 1.012 66 I CA -0.455 60.866 61.300 0.035 0.000 1.119 66 I CB 1.085 39.093 38.000 0.013 0.000 1.261 66 I HN 0.701 nan 8.210 nan 0.000 0.448 67 F N 6.971 126.867 119.950 -0.090 0.000 2.722 67 F HA 0.397 4.917 4.527 -0.012 0.000 0.336 67 F C -1.253 174.515 175.800 -0.053 0.000 1.216 67 F CA -0.747 57.194 58.000 -0.098 0.000 1.065 67 F CB 1.238 40.159 39.000 -0.132 0.000 1.325 67 F HN 0.005 nan 8.300 nan 0.000 0.524 68 V N 5.512 125.061 119.914 -0.608 0.000 2.370 68 V HA 0.105 4.217 4.120 -0.015 0.000 0.257 68 V C 0.106 175.610 176.094 -0.983 0.000 1.064 68 V CA -0.311 61.607 62.300 -0.636 0.000 0.975 68 V CB 0.298 31.823 31.823 -0.495 0.000 1.067 68 V HN 0.660 nan 8.190 nan 0.000 0.485 69 N N 8.764 127.074 118.700 -0.650 0.000 2.402 69 N HA 0.220 4.951 4.740 -0.015 0.000 0.252 69 N C -0.955 174.557 175.510 0.003 0.000 1.118 69 N CA -1.871 50.920 53.050 -0.430 0.000 0.945 69 N CB 1.297 39.789 38.487 0.008 0.000 1.147 69 N HN 0.272 nan 8.380 nan 0.000 0.495 70 P HA -0.150 nan 4.420 nan 0.000 0.223 70 P C 1.327 178.669 177.300 0.070 0.000 1.151 70 P CA 0.891 64.004 63.100 0.020 0.000 0.787 70 P CB 0.242 31.896 31.700 -0.076 0.000 0.788 71 M N 0.335 119.934 119.600 -0.001 0.000 2.296 71 M HA -0.124 4.348 4.480 -0.015 0.000 0.265 71 M C 1.929 178.228 176.300 -0.001 0.000 1.064 71 M CA 1.537 56.816 55.300 -0.036 0.000 1.109 71 M CB -0.287 32.274 32.600 -0.066 0.000 1.396 71 M HN -0.044 nan 8.290 nan 0.000 0.430 72 Q N -0.861 118.939 119.800 0.001 0.000 2.246 72 Q HA 0.143 4.474 4.340 -0.015 0.000 0.202 72 Q C -0.542 175.336 176.000 -0.203 0.000 0.883 72 Q CA -0.212 55.520 55.803 -0.119 0.000 0.952 72 Q CB 0.146 28.723 28.738 -0.269 0.000 1.078 72 Q HN 0.291 nan 8.270 nan 0.000 0.493 82 Y N 3.377 123.586 120.300 -0.151 0.000 2.788 82 Y HA 0.321 4.863 4.550 -0.013 0.000 0.341 82 Y C -1.859 174.035 175.900 -0.009 0.000 1.258 82 Y CA 0.065 58.122 58.100 -0.072 0.000 1.503 82 Y CB 0.364 38.716 38.460 -0.179 0.000 1.325 82 Y HN 0.555 nan 8.280 nan 0.000 0.614 83 P HA 0.099 nan 4.420 nan 0.000 0.262 83 P C -1.294 176.055 177.300 0.083 0.000 1.182 83 P CA 0.579 63.614 63.100 -0.109 0.000 0.761 83 P CB 0.355 31.933 31.700 -0.203 0.000 0.795 84 R N 1.462 122.001 120.500 0.066 0.000 2.721 84 R HA 0.275 4.606 4.340 -0.015 0.000 0.272 84 R C -0.686 175.639 176.300 0.040 0.000 1.721 84 R CA -0.351 55.794 56.100 0.076 0.000 1.325 84 R CB 0.864 31.203 30.300 0.064 0.000 1.271 84 R HN 0.393 nan 8.270 nan 0.000 0.556 85 T N -0.724 113.852 114.554 0.037 0.000 3.254 85 T HA 0.245 4.587 4.350 -0.015 0.000 0.385 85 T C -2.150 172.561 174.700 0.019 0.000 1.528 85 T CA -1.915 60.198 62.100 0.022 0.000 1.212 85 T CB 1.334 70.212 68.868 0.017 0.000 1.145 85 T HN 0.078 nan 8.240 nan 0.000 0.631 86 P HA -0.064 nan 4.420 nan 0.000 0.214 86 P C 1.335 178.641 177.300 0.009 0.000 1.162 86 P CA 0.950 64.058 63.100 0.013 0.000 0.879 86 P CB 0.209 31.916 31.700 0.013 0.000 0.786 87 D N -0.350 120.054 120.400 0.007 0.000 2.123 87 D HA -0.197 4.435 4.640 -0.015 0.000 0.196 87 D C 1.655 177.958 176.300 0.004 0.000 0.992 87 D CA 1.414 55.417 54.000 0.004 0.000 0.833 87 D CB -0.593 40.209 40.800 0.003 0.000 0.954 87 D HN 0.204 nan 8.370 nan 0.000 0.455 88 D N 0.808 121.212 120.400 0.006 0.000 2.097 88 D HA -0.137 4.495 4.640 -0.015 0.000 0.197 88 D C 1.473 177.778 176.300 0.008 0.000 0.984 88 D CA 0.976 54.980 54.000 0.008 0.000 0.826 88 D CB 0.039 40.845 40.800 0.010 0.000 0.973 88 D HN -0.075 nan 8.370 nan 0.000 0.460 89 D N -0.213 120.190 120.400 0.006 0.000 2.149 89 D HA -0.135 4.496 4.640 -0.015 0.000 0.198 89 D C 2.212 178.513 176.300 0.002 0.000 0.990 89 D CA 0.636 54.635 54.000 -0.002 0.000 0.839 89 D CB -0.232 40.563 40.800 -0.009 0.000 0.948 89 D HN 0.334 nan 8.370 nan 0.000 0.460 90 L N 0.452 121.678 121.223 0.005 0.000 2.109 90 L HA -0.049 4.282 4.340 -0.015 0.000 0.207 90 L C 2.539 179.412 176.870 0.006 0.000 1.086 90 L CA 0.813 55.657 54.840 0.007 0.000 0.760 90 L CB -0.351 41.711 42.059 0.005 0.000 0.910 90 L HN -0.044 nan 8.230 nan 0.000 0.437 91 A N -0.270 122.553 122.820 0.005 0.000 1.908 91 A HA -0.256 4.055 4.320 -0.015 0.000 0.218 91 A C 2.245 179.834 177.584 0.008 0.000 1.181 91 A CA 1.577 53.617 52.037 0.005 0.000 0.627 91 A CB -0.471 18.531 19.000 0.004 0.000 0.818 91 A HN 0.459 nan 8.150 nan 0.000 0.445 92 Q N -0.475 119.332 119.800 0.011 0.000 2.061 92 Q HA -0.145 4.186 4.340 -0.015 0.000 0.204 92 Q C 2.156 178.164 176.000 0.013 0.000 0.984 92 Q CA 1.560 57.372 55.803 0.015 0.000 0.846 92 Q CB -0.366 28.383 28.738 0.018 0.000 0.902 92 Q HN 0.697 nan 8.270 nan 0.000 0.421 93 L N -0.047 121.183 121.223 0.012 0.000 2.046 93 L HA -0.188 4.143 4.340 -0.015 0.000 0.208 93 L C 2.661 179.541 176.870 0.015 0.000 1.077 93 L CA 1.126 55.975 54.840 0.015 0.000 0.747 93 L CB -0.444 41.626 42.059 0.019 0.000 0.896 93 L HN 0.194 nan 8.230 nan 0.000 0.432 94 R N 0.214 120.721 120.500 0.012 0.000 2.083 94 R HA -0.186 4.145 4.340 -0.015 0.000 0.237 94 R C 2.372 178.676 176.300 0.007 0.000 1.137 94 R CA 1.605 57.711 56.100 0.009 0.000 0.951 94 R CB -0.309 29.993 30.300 0.002 0.000 0.851 94 R HN 0.358 nan 8.270 nan 0.000 0.434 95 A N 0.723 123.548 122.820 0.007 0.000 2.024 95 A HA -0.140 4.171 4.320 -0.015 0.000 0.220 95 A C 1.631 179.220 177.584 0.008 0.000 1.164 95 A CA 1.405 53.446 52.037 0.007 0.000 0.643 95 A CB -0.234 18.772 19.000 0.009 0.000 0.806 95 A HN 0.307 nan 8.150 nan 0.000 0.451 96 E N -1.217 118.989 120.200 0.009 0.000 2.502 96 E HA 0.143 4.484 4.350 -0.015 0.000 0.194 96 E C 1.202 177.806 176.600 0.006 0.000 1.062 96 E CA 0.652 57.056 56.400 0.006 0.000 0.867 96 E CB -0.260 29.442 29.700 0.004 0.000 0.888 96 E HN 0.794 nan 8.360 nan 0.000 0.510 97 G N 1.334 110.140 108.800 0.011 0.000 2.160 97 G HA2 -0.276 3.676 3.960 -0.015 0.000 0.244 97 G HA3 -0.276 3.676 3.960 -0.015 0.000 0.244 97 G C 0.365 175.282 174.900 0.028 0.000 1.022 97 G CA 0.367 45.476 45.100 0.017 0.000 0.741 97 G HN 0.175 nan 8.290 nan 0.000 0.508 98 V N 0.072 120.004 119.914 0.031 0.000 2.555 98 V HA 0.247 4.358 4.120 -0.015 0.000 0.286 98 V C 1.375 177.517 176.094 0.080 0.000 1.044 98 V CA 0.822 63.151 62.300 0.049 0.000 1.026 98 V CB 1.425 33.272 31.823 0.040 0.000 0.981 98 V HN 0.539 nan 8.190 nan 0.000 0.480 99 E N 3.960 124.239 120.200 0.131 0.000 2.415 99 E HA 0.276 4.617 4.350 -0.015 0.000 0.197 99 E C -0.220 176.559 176.600 0.298 0.000 1.007 99 E CA 0.400 56.925 56.400 0.208 0.000 0.890 99 E CB 0.520 30.419 29.700 0.332 0.000 0.891 99 E HN 0.608 nan 8.360 nan 0.000 0.496 100 I N 0.885 121.605 120.570 0.251 0.000 2.499 100 I HA 0.410 4.572 4.170 -0.015 0.000 0.288 100 I C -0.893 175.354 176.117 0.217 0.000 1.048 100 I CA -0.938 60.538 61.300 0.292 0.000 1.062 100 I CB 2.029 40.200 38.000 0.285 0.000 1.238 100 I HN -0.135 nan 8.210 nan 0.000 0.426 101 A N 5.987 128.938 122.820 0.219 0.000 2.330 101 A HA 0.755 5.066 4.320 -0.015 0.000 0.327 101 A C -1.312 176.462 177.584 0.317 0.000 1.155 101 A CA -0.350 51.806 52.037 0.198 0.000 0.803 101 A CB 1.029 20.095 19.000 0.111 0.000 1.208 101 A HN 0.545 nan 8.150 nan 0.000 0.477 102 F N 3.337 123.355 119.950 0.114 0.000 2.403 102 F HA 0.560 5.079 4.527 -0.014 0.000 0.355 102 F C 0.365 176.214 175.800 0.081 0.000 1.119 102 F CA -0.813 57.253 58.000 0.111 0.000 1.007 102 F CB 1.823 40.863 39.000 0.068 0.000 1.194 102 F HN 0.457 nan 8.300 nan 0.000 0.443 103 T N 5.238 119.700 114.554 -0.154 0.000 3.466 103 T HA 0.434 4.776 4.350 -0.015 0.000 0.297 103 T C -2.939 171.595 174.700 -0.277 0.000 1.640 103 T CA -1.719 60.261 62.100 -0.199 0.000 1.631 103 T CB 0.294 69.145 68.868 -0.029 0.000 0.928 103 T HN 0.367 nan 8.240 nan 0.000 0.688 104 P HA 0.270 nan 4.420 nan 0.000 0.274 104 P C 0.405 177.600 177.300 -0.175 0.000 1.237 104 P CA -0.053 62.779 63.100 -0.447 0.000 0.793 104 P CB 0.952 32.166 31.700 -0.811 0.000 0.977 105 T N -2.470 112.044 114.554 -0.067 0.000 2.847 105 T HA 0.171 4.512 4.350 -0.015 0.000 0.279 105 T C 1.417 176.200 174.700 0.139 0.000 0.984 105 T CA -0.232 61.910 62.100 0.070 0.000 0.988 105 T CB -0.405 68.498 68.868 0.058 0.000 1.040 105 T HN 0.300 nan 8.240 nan 0.000 0.528 106 T N 1.217 115.960 114.554 0.316 0.000 2.759 106 T HA -0.078 4.264 4.350 -0.015 0.000 0.269 106 T C 2.345 177.201 174.700 0.261 0.000 1.042 106 T CA 1.517 63.873 62.100 0.427 0.000 1.140 106 T CB -0.857 68.212 68.868 0.335 0.000 0.864 106 T HN 0.802 nan 8.240 nan 0.000 0.455 107 A N 1.150 124.060 122.820 0.150 0.000 1.972 107 A HA 0.184 4.495 4.320 -0.015 0.000 0.219 107 A C 2.579 180.196 177.584 0.056 0.000 1.169 107 A CA 1.724 53.825 52.037 0.107 0.000 0.635 107 A CB -0.871 18.172 19.000 0.072 0.000 0.810 107 A HN 0.516 nan 8.150 nan 0.000 0.446 108 A N -1.101 121.723 122.820 0.007 0.000 1.897 108 A HA -0.001 4.310 4.320 -0.015 0.000 0.215 108 A C 2.147 179.655 177.584 -0.128 0.000 1.181 108 A CA 1.692 53.702 52.037 -0.044 0.000 0.620 108 A CB -0.369 18.601 19.000 -0.051 0.000 0.821 108 A HN 0.407 nan 8.150 nan 0.000 0.443 109 M N -1.753 117.695 119.600 -0.253 0.000 2.236 109 M HA 0.044 4.515 4.480 -0.015 0.000 0.266 109 M C 0.086 176.033 176.300 -0.590 0.000 1.070 109 M CA 1.160 56.141 55.300 -0.532 0.000 1.137 109 M CB -0.852 31.188 32.600 -0.934 0.000 1.378 109 M HN 0.455 nan 8.290 nan 0.000 0.426 110 Y N 0.210 120.521 120.300 0.017 0.000 2.602 110 Y HA 0.268 4.810 4.550 -0.013 0.000 0.373 110 Y C -1.406 174.514 175.900 0.032 0.000 0.960 110 Y CA -2.263 55.863 58.100 0.044 0.000 1.281 110 Y CB -0.540 37.970 38.460 0.083 0.000 1.308 110 Y HN 0.164 nan 8.280 nan 0.000 0.595 111 P HA -0.142 nan 4.420 nan 0.000 0.219 111 P C 0.185 177.530 177.300 0.076 0.000 1.146 111 P CA 1.568 64.708 63.100 0.067 0.000 0.808 111 P CB 0.547 32.263 31.700 0.027 0.000 0.779 112 D N -0.646 119.809 120.400 0.091 0.000 2.501 112 D HA 0.257 4.888 4.640 -0.015 0.000 0.226 112 D C 1.212 177.568 176.300 0.093 0.000 1.198 112 D CA 0.328 54.374 54.000 0.077 0.000 0.830 112 D CB 0.798 41.632 40.800 0.057 0.000 1.014 112 D HN 0.116 nan 8.370 nan 0.000 0.496 113 G N 1.360 110.237 108.800 0.128 0.000 2.698 113 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.233 113 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.233 113 G C -0.317 174.650 174.900 0.112 0.000 1.352 113 G CA -0.767 44.391 45.100 0.098 0.000 0.879 113 G HN 0.272 nan 8.290 nan 0.000 0.567 114 L N 1.326 122.566 121.223 0.028 0.000 2.295 114 L HA 0.467 4.799 4.340 -0.015 0.000 0.288 114 L C 1.461 178.363 176.870 0.053 0.000 1.079 114 L CA -0.111 54.747 54.840 0.029 0.000 0.830 114 L CB 1.015 43.047 42.059 -0.044 0.000 1.200 114 L HN 0.783 nan 8.230 nan 0.000 0.438 115 R N 1.273 121.823 120.500 0.083 0.000 1.889 115 R HA 0.272 4.603 4.340 -0.015 0.000 0.134 115 R C 0.017 176.351 176.300 0.056 0.000 2.065 115 R CA -0.231 55.904 56.100 0.059 0.000 1.705 115 R CB 0.375 30.708 30.300 0.055 0.000 1.387 115 R HN 0.474 nan 8.270 nan 0.000 0.484 116 T N 1.869 116.457 114.554 0.056 0.000 2.916 116 T HA 0.232 4.573 4.350 -0.015 0.000 0.303 116 T C -0.060 174.684 174.700 0.073 0.000 1.025 116 T CA 0.067 62.195 62.100 0.047 0.000 1.142 116 T CB 1.077 69.961 68.868 0.026 0.000 0.947 116 T HN 0.579 nan 8.240 nan 0.000 0.544 117 T N -1.363 113.234 114.554 0.072 0.000 2.865 117 T HA 0.600 4.941 4.350 -0.015 0.000 0.294 117 T C -0.445 174.320 174.700 0.109 0.000 1.119 117 T CA -0.951 61.207 62.100 0.097 0.000 1.007 117 T CB 0.906 69.826 68.868 0.087 0.000 1.225 117 T HN 0.287 nan 8.240 nan 0.000 0.515 118 V N 1.871 121.868 119.914 0.139 0.000 2.530 118 V HA 0.418 4.529 4.120 -0.015 0.000 0.282 118 V C 0.235 176.402 176.094 0.121 0.000 1.048 118 V CA -0.411 62.000 62.300 0.184 0.000 0.997 118 V CB 0.882 32.831 31.823 0.210 0.000 0.987 118 V HN 0.977 nan 8.190 nan 0.000 0.477 119 Q N 6.759 126.631 119.800 0.121 0.000 2.368 119 Q HA 0.448 4.779 4.340 -0.015 0.000 0.256 119 Q C -2.461 173.557 176.000 0.031 0.000 0.980 119 Q CA -1.322 54.523 55.803 0.070 0.000 0.887 119 Q CB 1.338 30.115 28.738 0.065 0.000 1.221 119 Q HN 0.572 nan 8.270 nan 0.000 0.458 120 P HA 0.202 nan 4.420 nan 0.000 0.272 120 P C -0.054 177.215 177.300 -0.051 0.000 1.240 120 P CA -0.326 62.744 63.100 -0.049 0.000 0.791 120 P CB 0.600 32.283 31.700 -0.028 0.000 0.978 121 G N 0.842 109.587 108.800 -0.091 0.000 2.631 121 G HA2 0.162 4.113 3.960 -0.015 0.000 0.271 121 G HA3 0.162 4.113 3.960 -0.015 0.000 0.271 121 G C -1.589 173.276 174.900 -0.058 0.000 1.302 121 G CA -0.767 44.288 45.100 -0.075 0.000 1.002 121 G HN 0.315 nan 8.290 nan 0.000 0.519 122 P HA -0.095 nan 4.420 nan 0.000 0.219 122 P C 2.023 179.297 177.300 -0.044 0.000 1.146 122 P CA 0.216 63.295 63.100 -0.035 0.000 0.808 122 P CB 0.077 31.756 31.700 -0.034 0.000 0.779 123 L N -0.166 121.011 121.223 -0.076 0.000 2.187 123 L HA -0.114 4.218 4.340 -0.015 0.000 0.213 123 L C 2.053 178.869 176.870 -0.091 0.000 1.100 123 L CA 1.756 56.536 54.840 -0.100 0.000 0.765 123 L CB -1.329 40.641 42.059 -0.149 0.000 0.904 123 L HN -0.100 nan 8.230 nan 0.000 0.437 124 A N -0.918 121.865 122.820 -0.061 0.000 2.121 124 A HA 0.125 4.437 4.320 -0.015 0.000 0.218 124 A C 2.238 179.920 177.584 0.164 0.000 1.154 124 A CA 1.153 53.230 52.037 0.067 0.000 0.679 124 A CB -0.763 18.299 19.000 0.104 0.000 0.795 124 A HN 0.530 nan 8.150 nan 0.000 0.458 125 A N -0.598 122.264 122.820 0.070 0.000 2.238 125 A HA 0.265 4.576 4.320 -0.015 0.000 0.210 125 A C 0.713 178.324 177.584 0.045 0.000 1.179 125 A CA -0.069 52.007 52.037 0.064 0.000 0.827 125 A CB 0.033 19.053 19.000 0.033 0.000 0.856 125 A HN 0.586 nan 8.150 nan 0.000 0.488 126 E N -0.869 119.346 120.200 0.024 0.000 2.254 126 E HA 0.582 4.923 4.350 -0.015 0.000 0.261 126 E C 0.323 176.906 176.600 -0.029 0.000 1.051 126 E CA -0.634 55.752 56.400 -0.025 0.000 0.902 126 E CB 0.927 30.586 29.700 -0.067 0.000 1.168 126 E HN 0.204 nan 8.360 nan 0.000 0.423 127 L N -0.235 120.890 121.223 -0.162 0.000 5.154 127 L HA -0.418 3.913 4.340 -0.015 0.000 0.053 127 L C 1.693 178.569 176.870 0.011 0.000 3.137 127 L CA 1.367 55.979 54.840 -0.380 0.000 1.466 127 L CB -1.119 40.672 42.059 -0.447 0.000 2.980 127 L HN 0.619 nan 8.230 nan 0.000 0.938 128 E N 0.604 120.923 120.200 0.198 0.000 2.333 128 E HA -0.094 4.247 4.350 -0.015 0.000 0.198 128 E C 1.821 178.506 176.600 0.142 0.000 1.007 128 E CA 1.292 57.841 56.400 0.248 0.000 0.845 128 E CB -0.316 29.556 29.700 0.286 0.000 0.766 128 E HN 0.725 nan 8.360 nan 0.000 0.507 129 G N 0.374 109.300 108.800 0.209 0.000 2.712 129 G HA2 -0.048 3.903 3.960 -0.015 0.000 0.212 129 G HA3 -0.048 3.903 3.960 -0.015 0.000 0.212 129 G C 1.500 176.446 174.900 0.077 0.000 1.142 129 G CA 0.550 45.742 45.100 0.153 0.000 0.789 129 G HN 0.356 nan 8.290 nan 0.000 0.535 130 G N 2.104 110.945 108.800 0.069 0.000 2.552 130 G HA2 -0.127 3.824 3.960 -0.015 0.000 0.216 130 G HA3 -0.127 3.824 3.960 -0.015 0.000 0.216 130 G C 0.378 175.301 174.900 0.039 0.000 1.240 130 G CA 1.253 46.384 45.100 0.051 0.000 0.796 130 G HN 0.405 nan 8.290 nan 0.000 0.568 131 P HA -0.031 nan 4.420 nan 0.000 0.216 131 P C 0.403 177.695 177.300 -0.013 0.000 1.150 131 P CA 0.977 64.082 63.100 0.009 0.000 0.837 131 P CB 0.112 31.812 31.700 0.000 0.000 0.786 132 R N -0.067 120.417 120.500 -0.026 0.000 2.494 132 R HA 0.239 4.570 4.340 -0.015 0.000 0.284 132 R C -1.997 174.299 176.300 -0.007 0.000 1.525 132 R CA -1.457 54.616 56.100 -0.045 0.000 1.460 132 R CB 0.781 30.999 30.300 -0.135 0.000 1.134 132 R HN 0.136 nan 8.270 nan 0.000 0.592 133 P HA -0.136 nan 4.420 nan 0.000 0.225 133 P C 0.864 178.189 177.300 0.042 0.000 1.148 133 P CA 1.265 64.387 63.100 0.037 0.000 0.779 133 P CB 0.343 32.060 31.700 0.028 0.000 0.780 134 T N -5.980 108.589 114.554 0.024 0.000 3.044 134 T HA 0.071 4.412 4.350 -0.015 0.000 0.260 134 T C 1.604 176.298 174.700 -0.012 0.000 1.019 134 T CA -0.018 62.093 62.100 0.017 0.000 0.921 134 T CB -0.941 67.932 68.868 0.009 0.000 1.053 134 T HN 0.049 nan 8.240 nan 0.000 0.533 135 H N 1.057 120.027 119.070 -0.167 0.000 2.321 135 H HA 0.049 4.596 4.556 -0.014 0.000 0.300 135 H C 1.264 176.428 175.328 -0.273 0.000 1.087 135 H CA 1.599 57.460 56.048 -0.312 0.000 1.319 135 H CB -0.542 28.894 29.762 -0.544 0.000 1.379 135 H HN 0.375 nan 8.280 nan 0.000 0.501 136 F N 0.386 120.232 119.950 -0.174 0.000 2.259 136 F HA 0.105 4.622 4.527 -0.015 0.000 0.298 136 F C 2.746 178.450 175.800 -0.161 0.000 1.088 136 F CA 0.866 58.727 58.000 -0.232 0.000 1.358 136 F CB -1.018 37.920 39.000 -0.103 0.000 1.040 136 F HN 0.365 nan 8.300 nan 0.000 0.505 137 A N 0.500 123.358 122.820 0.062 0.000 1.917 137 A HA -0.136 4.176 4.320 -0.015 0.000 0.219 137 A C 2.631 180.230 177.584 0.024 0.000 1.182 137 A CA 1.998 54.062 52.037 0.044 0.000 0.633 137 A CB -1.578 17.447 19.000 0.042 0.000 0.819 137 A HN 0.399 nan 8.150 nan 0.000 0.448 138 G N -0.517 108.261 108.800 -0.035 0.000 2.459 138 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.217 138 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.217 138 G C 1.546 176.437 174.900 -0.015 0.000 1.183 138 G CA 1.455 46.536 45.100 -0.031 0.000 0.776 138 G HN 0.352 nan 8.290 nan 0.000 0.552 139 V N 1.125 120.959 119.914 -0.132 0.000 2.255 139 V HA -0.149 3.962 4.120 -0.015 0.000 0.247 139 V C 2.922 179.042 176.094 0.042 0.000 1.051 139 V CA 1.584 63.852 62.300 -0.055 0.000 1.018 139 V CB -0.534 31.229 31.823 -0.099 0.000 0.641 139 V HN 0.328 nan 8.190 nan 0.000 0.445 140 L N -0.408 120.837 121.223 0.036 0.000 2.141 140 L HA -0.152 4.179 4.340 -0.015 0.000 0.209 140 L C 2.600 179.532 176.870 0.102 0.000 1.094 140 L CA 1.843 56.708 54.840 0.042 0.000 0.763 140 L CB -1.112 40.952 42.059 0.009 0.000 0.908 140 L HN 0.403 nan 8.230 nan 0.000 0.437 141 T N -0.518 114.110 114.554 0.123 0.000 2.701 141 T HA -0.181 4.161 4.350 -0.015 0.000 0.263 141 T C 1.917 176.726 174.700 0.181 0.000 1.040 141 T CA 1.377 63.576 62.100 0.164 0.000 1.147 141 T CB -0.257 68.724 68.868 0.188 0.000 0.865 141 T HN 0.111 nan 8.240 nan 0.000 0.426 142 V N 1.278 121.322 119.914 0.217 0.000 2.515 142 V HA -0.112 3.999 4.120 -0.015 0.000 0.250 142 V C 2.440 178.649 176.094 0.192 0.000 1.058 142 V CA 1.285 63.728 62.300 0.238 0.000 1.064 142 V CB -0.384 31.658 31.823 0.364 0.000 0.675 142 V HN 0.324 nan 8.190 nan 0.000 0.461 143 V N -0.161 119.865 119.914 0.187 0.000 2.307 143 V HA -0.214 3.897 4.120 -0.015 0.000 0.245 143 V C 2.431 178.621 176.094 0.159 0.000 1.045 143 V CA 2.108 64.529 62.300 0.202 0.000 1.024 143 V CB -0.703 31.246 31.823 0.210 0.000 0.651 143 V HN 0.572 nan 8.190 nan 0.000 0.449 144 L N 0.315 121.620 121.223 0.137 0.000 2.013 144 L HA -0.241 4.090 4.340 -0.015 0.000 0.212 144 L C 2.384 179.305 176.870 0.084 0.000 1.073 144 L CA 2.082 56.998 54.840 0.126 0.000 0.753 144 L CB -0.743 41.411 42.059 0.159 0.000 0.890 144 L HN 0.255 nan 8.230 nan 0.000 0.432 145 K N -0.938 119.505 120.400 0.072 0.000 2.026 145 K HA -0.127 4.184 4.320 -0.015 0.000 0.208 145 K C 2.057 178.674 176.600 0.029 0.000 1.048 145 K CA 1.692 57.991 56.287 0.021 0.000 0.929 145 K CB -0.339 32.144 32.500 -0.029 0.000 0.713 145 K HN 0.319 nan 8.250 nan 0.000 0.439 146 L N 0.909 122.179 121.223 0.079 0.000 2.046 146 L HA -0.201 4.130 4.340 -0.015 0.000 0.208 146 L C 2.295 179.197 176.870 0.054 0.000 1.077 146 L CA 1.093 55.994 54.840 0.102 0.000 0.747 146 L CB -0.528 41.632 42.059 0.169 0.000 0.896 146 L HN 0.167 nan 8.230 nan 0.000 0.432 147 L N -0.779 120.486 121.223 0.070 0.000 2.042 147 L HA -0.223 4.108 4.340 -0.015 0.000 0.210 147 L C 2.828 179.700 176.870 0.003 0.000 1.076 147 L CA 1.064 55.932 54.840 0.047 0.000 0.749 147 L CB -0.508 41.594 42.059 0.072 0.000 0.893 147 L HN 0.365 nan 8.230 nan 0.000 0.432 148 Q N -0.340 119.458 119.800 -0.003 0.000 2.187 148 Q HA -0.041 4.291 4.340 -0.015 0.000 0.199 148 Q C 2.289 178.248 176.000 -0.068 0.000 0.957 148 Q CA 1.260 57.044 55.803 -0.031 0.000 0.857 148 Q CB -0.025 28.697 28.738 -0.027 0.000 0.929 148 Q HN 0.564 nan 8.270 nan 0.000 0.453 149 I N -0.261 120.258 120.570 -0.085 0.000 2.163 149 I HA -0.205 3.957 4.170 -0.015 0.000 0.240 149 I C 2.095 178.089 176.117 -0.206 0.000 1.081 149 I CA 0.927 62.130 61.300 -0.162 0.000 1.353 149 I CB -0.093 37.785 38.000 -0.202 0.000 1.054 149 I HN -0.061 nan 8.210 nan 0.000 0.407 150 V N -0.603 119.208 119.914 -0.171 0.000 2.878 150 V HA 0.033 4.144 4.120 -0.015 0.000 0.250 150 V C 0.869 176.893 176.094 -0.116 0.000 1.075 150 V CA 0.271 62.468 62.300 -0.172 0.000 1.096 150 V CB -0.628 31.121 31.823 -0.124 0.000 0.724 150 V HN 0.407 nan 8.190 nan 0.000 0.467 151 R N 0.057 120.511 120.500 -0.077 0.000 3.092 151 R HA -0.144 4.187 4.340 -0.015 0.000 0.245 151 R C -2.283 173.990 176.300 -0.045 0.000 0.881 151 R CA 0.197 56.265 56.100 -0.054 0.000 0.614 151 R CB -1.636 28.626 30.300 -0.064 0.000 1.128 151 R HN 0.458 nan 8.270 nan 0.000 0.483 152 P HA 0.037 nan 4.420 nan 0.000 0.276 152 P C -0.016 177.281 177.300 -0.005 0.000 1.244 152 P CA -0.265 62.831 63.100 -0.007 0.000 0.801 152 P CB 0.703 32.414 31.700 0.019 0.000 1.006 153 D N 0.731 121.133 120.400 0.003 0.000 2.162 153 D HA -0.007 4.624 4.640 -0.015 0.000 0.203 153 D C 0.537 176.827 176.300 -0.018 0.000 0.967 153 D CA 1.272 55.271 54.000 -0.002 0.000 0.840 153 D CB 0.475 41.281 40.800 0.010 0.000 0.972 153 D HN 0.397 nan 8.370 nan 0.000 0.482 154 R N -0.083 120.409 120.500 -0.014 0.000 2.673 154 R HA 0.571 4.902 4.340 -0.015 0.000 0.281 154 R C -1.244 174.963 176.300 -0.154 0.000 0.991 154 R CA -0.600 55.418 56.100 -0.137 0.000 0.896 154 R CB 3.278 33.454 30.300 -0.207 0.000 1.201 154 R HN -0.176 nan 8.270 nan 0.000 0.457 155 V N 3.337 123.070 119.914 -0.302 0.000 2.735 155 V HA 0.647 4.758 4.120 -0.015 0.000 0.310 155 V C -1.640 174.173 176.094 -0.469 0.000 1.061 155 V CA -0.655 61.523 62.300 -0.204 0.000 0.913 155 V CB 1.685 33.511 31.823 0.004 0.000 1.005 155 V HN 0.590 nan 8.190 nan 0.000 0.428 156 F N 6.244 126.028 119.950 -0.276 0.000 2.493 156 F HA 0.751 5.269 4.527 -0.015 0.000 0.329 156 F C -0.568 174.914 175.800 -0.531 0.000 1.126 156 F CA -0.532 57.336 58.000 -0.219 0.000 0.937 156 F CB 1.818 40.745 39.000 -0.122 0.000 1.146 156 F HN 0.324 nan 8.300 nan 0.000 0.442 157 F N 0.570 120.626 119.950 0.178 0.000 2.588 157 F HA 0.659 5.176 4.527 -0.016 0.000 0.310 157 F C 0.487 176.367 175.800 0.134 0.000 1.082 157 F CA -1.370 56.712 58.000 0.136 0.000 0.929 157 F CB 1.982 41.023 39.000 0.068 0.000 1.254 157 F HN 0.527 nan 8.300 nan 0.000 0.455 158 G N 0.954 109.941 108.800 0.312 0.000 2.415 158 G HA2 0.259 4.210 3.960 -0.015 0.000 0.269 158 G HA3 0.259 4.210 3.960 -0.015 0.000 0.269 158 G C 0.385 175.421 174.900 0.227 0.000 1.209 158 G CA -0.336 44.898 45.100 0.223 0.000 0.835 158 G HN 0.841 nan 8.290 nan 0.000 0.534 159 E N 0.760 121.086 120.200 0.209 0.000 2.333 159 E HA -0.131 4.210 4.350 -0.015 0.000 0.198 159 E C 2.156 178.909 176.600 0.256 0.000 1.007 159 E CA 0.405 56.960 56.400 0.258 0.000 0.845 159 E CB 0.159 30.005 29.700 0.242 0.000 0.766 159 E HN 0.593 nan 8.360 nan 0.000 0.507 160 K N 1.142 121.656 120.400 0.191 0.000 2.074 160 K HA -0.151 4.160 4.320 -0.015 0.000 0.209 160 K C 0.116 176.834 176.600 0.197 0.000 1.048 160 K CA 1.062 57.448 56.287 0.165 0.000 0.926 160 K CB 0.081 32.662 32.500 0.135 0.000 0.713 160 K HN 0.063 nan 8.250 nan 0.000 0.444 161 D N 0.444 120.974 120.400 0.217 0.000 2.557 161 D HA -0.018 4.614 4.640 -0.015 0.000 0.236 161 D C 0.230 176.658 176.300 0.212 0.000 1.154 161 D CA -0.113 54.025 54.000 0.230 0.000 0.985 161 D CB 0.387 41.330 40.800 0.239 0.000 1.010 161 D HN 0.193 nan 8.370 nan 0.000 0.516 162 Y N 1.862 122.220 120.300 0.096 0.000 2.200 162 Y HA -0.235 4.307 4.550 -0.014 0.000 0.290 162 Y C 2.495 178.384 175.900 -0.018 0.000 1.137 162 Y CA 1.776 59.902 58.100 0.044 0.000 1.163 162 Y CB 0.288 38.774 38.460 0.043 0.000 0.988 162 Y HN 0.215 nan 8.280 nan 0.000 0.518 163 Q N 0.015 119.848 119.800 0.056 0.000 2.084 163 Q HA -0.318 4.013 4.340 -0.015 0.000 0.202 163 Q C 2.410 178.169 176.000 -0.401 0.000 0.978 163 Q CA 2.018 57.726 55.803 -0.159 0.000 0.844 163 Q CB -0.248 28.460 28.738 -0.050 0.000 0.898 163 Q HN 0.687 nan 8.270 nan 0.000 0.426 164 Q N 0.003 119.700 119.800 -0.172 0.000 2.045 164 Q HA -0.236 4.095 4.340 -0.015 0.000 0.206 164 Q C 2.155 177.941 176.000 -0.356 0.000 0.991 164 Q CA 1.771 57.471 55.803 -0.172 0.000 0.851 164 Q CB -0.254 28.572 28.738 0.147 0.000 0.911 164 Q HN 0.449 nan 8.270 nan 0.000 0.418 165 L N 0.149 121.182 121.223 -0.317 0.000 2.012 165 L HA -0.160 4.171 4.340 -0.015 0.000 0.210 165 L C 2.235 178.840 176.870 -0.441 0.000 1.073 165 L CA 1.602 56.209 54.840 -0.389 0.000 0.748 165 L CB -0.698 41.194 42.059 -0.278 0.000 0.891 165 L HN 0.163 nan 8.230 nan 0.000 0.431 166 V N -0.229 119.374 119.914 -0.518 0.000 2.324 166 V HA -0.330 3.781 4.120 -0.015 0.000 0.250 166 V C 2.598 178.474 176.094 -0.363 0.000 1.060 166 V CA 2.198 64.237 62.300 -0.435 0.000 1.042 166 V CB -0.653 30.917 31.823 -0.422 0.000 0.650 166 V HN 0.472 nan 8.190 nan 0.000 0.450 167 L N -0.873 120.098 121.223 -0.419 0.000 2.156 167 L HA -0.110 4.221 4.340 -0.015 0.000 0.208 167 L C 2.393 179.059 176.870 -0.339 0.000 1.095 167 L CA 0.901 55.506 54.840 -0.392 0.000 0.770 167 L CB -0.393 41.361 42.059 -0.509 0.000 0.914 167 L HN 0.256 nan 8.230 nan 0.000 0.439 168 I N -0.096 120.245 120.570 -0.381 0.000 2.226 168 I HA -0.251 3.911 4.170 -0.015 0.000 0.245 168 I C 2.628 178.590 176.117 -0.257 0.000 1.100 168 I CA 1.448 62.534 61.300 -0.357 0.000 1.374 168 I CB -1.085 36.553 38.000 -0.604 0.000 1.057 168 I HN 0.301 nan 8.210 nan 0.000 0.413 169 R N 0.413 120.763 120.500 -0.252 0.000 2.091 169 R HA -0.196 4.135 4.340 -0.015 0.000 0.238 169 R C 2.237 178.428 176.300 -0.181 0.000 1.136 169 R CA 1.299 57.288 56.100 -0.186 0.000 0.959 169 R CB -0.304 29.889 30.300 -0.179 0.000 0.856 169 R HN 0.543 nan 8.270 nan 0.000 0.437 170 Q N 0.399 120.069 119.800 -0.217 0.000 2.079 170 Q HA -0.145 4.187 4.340 -0.015 0.000 0.200 170 Q C 2.247 178.083 176.000 -0.274 0.000 0.974 170 Q CA 1.060 56.730 55.803 -0.221 0.000 0.840 170 Q CB -0.160 28.439 28.738 -0.231 0.000 0.898 170 Q HN 0.199 nan 8.270 nan 0.000 0.430 171 L N 0.317 121.360 121.223 -0.299 0.000 1.990 171 L HA -0.200 4.131 4.340 -0.015 0.000 0.213 171 L C 2.146 178.860 176.870 -0.259 0.000 1.072 171 L CA 1.587 56.203 54.840 -0.373 0.000 0.755 171 L CB -0.543 41.375 42.059 -0.235 0.000 0.889 171 L HN -0.023 nan 8.230 nan 0.000 0.432 172 V N 0.083 119.912 119.914 -0.142 0.000 2.343 172 V HA -0.287 3.825 4.120 -0.015 0.000 0.247 172 V C 2.792 178.855 176.094 -0.051 0.000 1.051 172 V CA 1.715 63.981 62.300 -0.057 0.000 1.036 172 V CB -1.281 30.513 31.823 -0.049 0.000 0.654 172 V HN 0.654 nan 8.190 nan 0.000 0.451 173 A N -0.111 122.655 122.820 -0.090 0.000 1.873 173 A HA -0.226 4.085 4.320 -0.015 0.000 0.215 173 A C 1.973 179.521 177.584 -0.060 0.000 1.186 173 A CA 1.967 53.963 52.037 -0.068 0.000 0.616 173 A CB -0.633 18.317 19.000 -0.082 0.000 0.823 173 A HN 0.530 nan 8.150 nan 0.000 0.442 174 D N -1.043 119.273 120.400 -0.140 0.000 2.178 174 D HA -0.065 4.566 4.640 -0.015 0.000 0.202 174 D C 0.779 177.117 176.300 0.064 0.000 0.974 174 D CA 0.999 54.914 54.000 -0.142 0.000 0.841 174 D CB -0.218 40.371 40.800 -0.352 0.000 0.953 174 D HN 0.424 nan 8.370 nan 0.000 0.478 175 F N -0.040 119.893 119.950 -0.027 0.000 2.639 175 F HA 0.180 4.701 4.527 -0.009 0.000 0.302 175 F C 0.157 175.945 175.800 -0.020 0.000 1.097 175 F CA -0.806 57.181 58.000 -0.021 0.000 1.294 175 F CB -1.029 37.960 39.000 -0.018 0.000 1.027 175 F HN -0.170 nan 8.300 nan 0.000 0.550 176 N N 0.249 119.033 118.700 0.141 0.000 2.754 176 N HA -0.220 4.511 4.740 -0.015 0.000 0.248 176 N C -0.643 174.903 175.510 0.059 0.000 1.093 176 N CA 0.200 53.292 53.050 0.071 0.000 0.699 176 N CB -1.781 36.740 38.487 0.056 0.000 1.016 176 N HN 0.196 nan 8.380 nan 0.000 0.552 177 L N -0.059 121.206 121.223 0.070 0.000 2.416 177 L HA 0.156 4.487 4.340 -0.015 0.000 0.272 177 L C 0.885 177.769 176.870 0.022 0.000 1.161 177 L CA 0.032 54.904 54.840 0.053 0.000 0.845 177 L CB 0.402 42.502 42.059 0.069 0.000 1.119 177 L HN 0.111 nan 8.230 nan 0.000 0.464 178 D N 3.154 123.562 120.400 0.013 0.000 2.767 178 D HA 0.305 4.936 4.640 -0.015 0.000 0.241 178 D C -1.014 175.284 176.300 -0.004 0.000 1.187 178 D CA 0.112 54.112 54.000 0.001 0.000 0.999 178 D CB 0.449 41.247 40.800 -0.004 0.000 1.042 178 D HN 0.150 nan 8.370 nan 0.000 0.510 179 V N 0.929 120.839 119.914 -0.006 0.000 2.932 179 V HA 0.742 4.854 4.120 -0.015 0.000 0.307 179 V C -1.159 174.916 176.094 -0.031 0.000 1.147 179 V CA -0.802 61.489 62.300 -0.015 0.000 0.951 179 V CB 1.939 33.763 31.823 0.001 0.000 1.031 179 V HN 0.350 nan 8.190 nan 0.000 0.426 180 A N 5.572 128.359 122.820 -0.056 0.000 2.320 180 A HA 0.718 5.029 4.320 -0.015 0.000 0.287 180 A C -0.462 177.050 177.584 -0.119 0.000 1.181 180 A CA -0.335 51.654 52.037 -0.079 0.000 0.831 180 A CB 0.904 19.852 19.000 -0.087 0.000 1.102 180 A HN 1.089 nan 8.150 nan 0.000 0.513 181 V N 3.813 123.675 119.914 -0.086 0.000 2.432 181 V HA 0.299 4.410 4.120 -0.015 0.000 0.275 181 V C -0.068 175.958 176.094 -0.114 0.000 1.043 181 V CA -0.252 62.009 62.300 -0.064 0.000 0.925 181 V CB 1.148 32.959 31.823 -0.019 0.000 0.985 181 V HN 0.579 nan 8.190 nan 0.000 0.466 182 V N 4.363 124.152 119.914 -0.208 0.000 2.378 182 V HA 0.618 4.729 4.120 -0.015 0.000 0.288 182 V C 0.726 176.831 176.094 0.018 0.000 1.016 182 V CA -0.451 61.738 62.300 -0.185 0.000 0.840 182 V CB 1.574 33.109 31.823 -0.481 0.000 0.994 182 V HN 0.935 nan 8.190 nan 0.000 0.431 183 G N 3.628 112.475 108.800 0.079 0.000 2.338 183 G HA2 0.540 4.491 3.960 -0.015 0.000 0.298 183 G HA3 0.540 4.491 3.960 -0.015 0.000 0.298 183 G C -0.737 174.264 174.900 0.168 0.000 1.140 183 G CA -0.288 44.899 45.100 0.145 0.000 0.860 183 G HN 0.535 nan 8.290 nan 0.000 0.470 184 V N 5.045 125.076 119.914 0.196 0.000 2.417 184 V HA 0.311 4.422 4.120 -0.015 0.000 0.291 184 V C -1.941 174.240 176.094 0.144 0.000 1.024 184 V CA -1.648 60.758 62.300 0.176 0.000 0.861 184 V CB 2.070 34.008 31.823 0.192 0.000 0.985 184 V HN 0.590 nan 8.190 nan 0.000 0.436 185 P HA 0.066 nan 4.420 nan 0.000 0.266 185 P C 0.087 177.442 177.300 0.092 0.000 1.195 185 P CA 0.102 63.261 63.100 0.100 0.000 0.768 185 P CB 0.131 31.878 31.700 0.077 0.000 0.838 186 T N 2.111 116.718 114.554 0.088 0.000 2.908 186 T HA 0.091 4.433 4.350 -0.015 0.000 0.301 186 T C 0.409 175.144 174.700 0.058 0.000 1.019 186 T CA -0.032 62.114 62.100 0.077 0.000 1.152 186 T CB -0.135 68.775 68.868 0.070 0.000 0.966 186 T HN 0.054 nan 8.240 nan 0.000 0.540 187 V N 5.770 125.718 119.914 0.056 0.000 2.546 187 V HA 0.404 4.515 4.120 -0.015 0.000 0.284 187 V C 0.611 176.718 176.094 0.021 0.000 1.050 187 V CA -0.413 61.913 62.300 0.044 0.000 0.981 187 V CB 0.984 32.842 31.823 0.058 0.000 0.990 187 V HN 0.736 nan 8.190 nan 0.000 0.474 188 R N 2.486 122.994 120.500 0.013 0.000 2.807 188 R HA 0.493 4.824 4.340 -0.015 0.000 0.276 188 R C -0.611 175.684 176.300 -0.008 0.000 0.979 188 R CA -0.948 55.151 56.100 -0.001 0.000 0.928 188 R CB 2.019 32.324 30.300 0.008 0.000 1.191 188 R HN 0.639 nan 8.270 nan 0.000 0.471 189 E N 0.673 120.862 120.200 -0.020 0.000 2.416 189 E HA 0.031 4.372 4.350 -0.015 0.000 0.254 189 E C 0.912 177.507 176.600 -0.008 0.000 1.241 189 E CA 0.158 56.547 56.400 -0.018 0.000 0.969 189 E CB 0.586 30.270 29.700 -0.027 0.000 0.999 189 E HN 0.756 nan 8.360 nan 0.000 0.481 190 A N 1.408 124.224 122.820 -0.007 0.000 2.024 190 A HA -0.209 4.103 4.320 -0.015 0.000 0.220 190 A C 1.252 178.834 177.584 -0.004 0.000 1.164 190 A CA 2.099 54.134 52.037 -0.004 0.000 0.643 190 A CB -0.424 18.574 19.000 -0.004 0.000 0.806 190 A HN 0.571 nan 8.150 nan 0.000 0.451 191 D N -2.879 117.517 120.400 -0.007 0.000 2.340 191 D HA 0.315 4.946 4.640 -0.015 0.000 0.217 191 D C 1.114 177.412 176.300 -0.004 0.000 1.081 191 D CA 0.879 54.875 54.000 -0.006 0.000 0.842 191 D CB -0.364 40.431 40.800 -0.008 0.000 0.934 191 D HN 0.740 nan 8.370 nan 0.000 0.511 192 G N 0.223 109.021 108.800 -0.002 0.000 2.213 192 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.236 192 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.236 192 G C 0.015 174.913 174.900 -0.002 0.000 0.991 192 G CA -0.005 45.096 45.100 0.002 0.000 0.629 192 G HN 0.447 nan 8.290 nan 0.000 0.517 193 L N 2.356 123.573 121.223 -0.009 0.000 2.584 193 L HA 0.620 4.951 4.340 -0.015 0.000 0.272 193 L C 1.113 177.971 176.870 -0.019 0.000 1.195 193 L CA 0.313 55.145 54.840 -0.015 0.000 0.920 193 L CB 0.135 42.181 42.059 -0.021 0.000 1.173 193 L HN 1.053 nan 8.230 nan 0.000 0.489 194 A N 7.037 129.850 122.820 -0.013 0.000 2.548 194 A HA 0.164 4.475 4.320 -0.015 0.000 0.247 194 A C 0.529 178.082 177.584 -0.052 0.000 1.067 194 A CA -0.169 51.861 52.037 -0.012 0.000 0.757 194 A CB -0.350 18.656 19.000 0.010 0.000 0.996 194 A HN 0.839 nan 8.150 nan 0.000 0.504 195 M N 2.450 121.997 119.600 -0.088 0.000 2.248 195 M HA 0.260 4.731 4.480 -0.015 0.000 0.345 195 M C 0.584 176.691 176.300 -0.321 0.000 1.243 195 M CA 0.843 55.996 55.300 -0.245 0.000 1.090 195 M CB 0.532 32.942 32.600 -0.317 0.000 1.683 195 M HN 0.822 nan 8.290 nan 0.000 0.450 196 S N 0.436 115.911 115.700 -0.374 0.000 2.543 196 S HA 0.300 4.762 4.470 -0.015 0.000 0.274 196 S C 0.621 175.170 174.600 -0.084 0.000 1.149 196 S CA -0.355 57.761 58.200 -0.140 0.000 0.866 196 S CB 1.323 64.528 63.200 0.008 0.000 1.111 196 S HN 0.790 nan 8.310 nan 0.000 0.457 197 S N 3.207 118.995 115.700 0.147 0.000 2.419 197 S HA -0.070 4.391 4.470 -0.015 0.000 0.233 197 S C 1.569 176.238 174.600 0.115 0.000 1.016 197 S CA 0.603 58.892 58.200 0.147 0.000 0.974 197 S CB -0.450 62.855 63.200 0.175 0.000 0.786 197 S HN 0.749 nan 8.310 nan 0.000 0.492 198 R N 1.489 122.084 120.500 0.158 0.000 2.189 198 R HA 0.094 4.425 4.340 -0.015 0.000 0.223 198 R C 1.521 177.946 176.300 0.209 0.000 1.092 198 R CA 0.958 57.219 56.100 0.269 0.000 0.989 198 R CB -0.434 29.954 30.300 0.145 0.000 0.876 198 R HN 0.416 nan 8.270 nan 0.000 0.457 199 N N 1.283 120.019 118.700 0.060 0.000 2.289 199 N HA -0.178 4.553 4.740 -0.015 0.000 0.184 199 N C 1.611 177.108 175.510 -0.022 0.000 1.016 199 N CA 1.168 54.224 53.050 0.010 0.000 0.872 199 N CB -0.203 38.260 38.487 -0.040 0.000 0.973 199 N HN 0.427 nan 8.380 nan 0.000 0.433 200 R N -0.523 119.914 120.500 -0.104 0.000 2.235 200 R HA -0.048 4.283 4.340 -0.015 0.000 0.213 200 R C 0.978 177.115 176.300 -0.272 0.000 1.059 200 R CA 0.848 56.817 56.100 -0.219 0.000 0.997 200 R CB -0.617 29.492 30.300 -0.319 0.000 0.884 200 R HN 0.247 nan 8.270 nan 0.000 0.462 201 Y N 1.703 121.989 120.300 -0.024 0.000 2.457 201 Y HA 0.151 4.692 4.550 -0.015 0.000 0.292 201 Y C 0.932 176.820 175.900 -0.019 0.000 1.125 201 Y CA 0.007 58.094 58.100 -0.021 0.000 1.254 201 Y CB 0.020 38.467 38.460 -0.022 0.000 1.012 201 Y HN -0.092 nan 8.280 nan 0.000 0.555 202 L N 2.341 123.622 121.223 0.098 0.000 2.462 202 L HA 0.058 4.390 4.340 -0.015 0.000 0.272 202 L C 0.371 177.255 176.870 0.024 0.000 1.166 202 L CA -0.572 54.299 54.840 0.052 0.000 0.880 202 L CB 0.004 42.080 42.059 0.028 0.000 1.142 202 L HN 0.213 nan 8.230 nan 0.000 0.473 203 D N 4.230 124.644 120.400 0.024 0.000 2.369 203 D HA 0.084 4.715 4.640 -0.015 0.000 0.241 203 D C -1.953 174.348 176.300 0.002 0.000 1.271 203 D CA -1.782 52.224 54.000 0.010 0.000 0.942 203 D CB 0.276 41.083 40.800 0.012 0.000 1.129 203 D HN 0.157 nan 8.370 nan 0.000 0.476 204 P HA -0.045 nan 4.420 nan 0.000 0.218 204 P C 1.145 178.442 177.300 -0.004 0.000 1.149 204 P CA 2.220 65.316 63.100 -0.005 0.000 0.817 204 P CB -0.088 31.608 31.700 -0.006 0.000 0.785 205 A N -0.201 122.618 122.820 -0.002 0.000 1.873 205 A HA -0.247 4.064 4.320 -0.015 0.000 0.215 205 A C 2.267 179.849 177.584 -0.002 0.000 1.186 205 A CA 1.586 53.621 52.037 -0.003 0.000 0.616 205 A CB -1.342 17.657 19.000 -0.002 0.000 0.823 205 A HN 0.162 nan 8.150 nan 0.000 0.442 206 Q N -1.173 118.627 119.800 0.000 0.000 2.084 206 Q HA -0.211 4.121 4.340 -0.015 0.000 0.202 206 Q C 2.344 178.344 176.000 -0.001 0.000 0.978 206 Q CA 1.780 57.584 55.803 0.001 0.000 0.844 206 Q CB -0.183 28.559 28.738 0.008 0.000 0.898 206 Q HN 0.581 nan 8.270 nan 0.000 0.426 207 R N 0.803 121.302 120.500 -0.002 0.000 2.092 207 R HA -0.079 4.252 4.340 -0.015 0.000 0.231 207 R C 1.900 178.195 176.300 -0.008 0.000 1.119 207 R CA 1.520 57.617 56.100 -0.006 0.000 0.970 207 R CB -0.556 29.739 30.300 -0.010 0.000 0.864 207 R HN 0.241 nan 8.270 nan 0.000 0.440 208 A N 0.240 123.055 122.820 -0.007 0.000 1.898 208 A HA 0.036 4.348 4.320 -0.015 0.000 0.216 208 A C 2.350 179.929 177.584 -0.008 0.000 1.181 208 A CA 1.535 53.568 52.037 -0.008 0.000 0.620 208 A CB -0.986 18.010 19.000 -0.007 0.000 0.819 208 A HN 0.471 nan 8.150 nan 0.000 0.442 209 A N -0.262 122.553 122.820 -0.007 0.000 2.015 209 A HA 0.250 4.562 4.320 -0.015 0.000 0.219 209 A C 2.378 179.956 177.584 -0.010 0.000 1.163 209 A CA 1.661 53.693 52.037 -0.008 0.000 0.646 209 A CB -0.791 18.204 19.000 -0.008 0.000 0.806 209 A HN 1.007 nan 8.150 nan 0.000 0.448 210 A N -0.568 122.246 122.820 -0.010 0.000 2.019 210 A HA -0.028 4.283 4.320 -0.015 0.000 0.219 210 A C 2.178 179.755 177.584 -0.012 0.000 1.164 210 A CA 1.500 53.530 52.037 -0.012 0.000 0.644 210 A CB -0.987 18.008 19.000 -0.010 0.000 0.805 210 A HN 0.746 nan 8.150 nan 0.000 0.449 211 V N -0.063 119.845 119.914 -0.010 0.000 2.546 211 V HA -0.259 3.852 4.120 -0.015 0.000 0.254 211 V C 2.651 178.740 176.094 -0.008 0.000 1.076 211 V CA 2.149 64.444 62.300 -0.009 0.000 1.087 211 V CB -0.760 31.058 31.823 -0.008 0.000 0.674 211 V HN 0.617 nan 8.190 nan 0.000 0.470 212 A N -0.704 122.111 122.820 -0.010 0.000 2.019 212 A HA -0.118 4.194 4.320 -0.015 0.000 0.219 212 A C 1.998 179.576 177.584 -0.010 0.000 1.164 212 A CA 1.797 53.829 52.037 -0.009 0.000 0.644 212 A CB -0.456 18.538 19.000 -0.011 0.000 0.805 212 A HN 0.531 nan 8.150 nan 0.000 0.449 213 L N 0.523 121.737 121.223 -0.014 0.000 1.994 213 L HA -0.180 4.151 4.340 -0.015 0.000 0.208 213 L C 3.051 179.917 176.870 -0.007 0.000 1.071 213 L CA 2.457 57.288 54.840 -0.016 0.000 0.745 213 L CB -0.763 41.282 42.059 -0.023 0.000 0.892 213 L HN 0.550 nan 8.230 nan 0.000 0.431 214 S N -0.952 114.746 115.700 -0.003 0.000 2.387 214 S HA -0.073 4.388 4.470 -0.015 0.000 0.226 214 S C 2.124 176.730 174.600 0.010 0.000 1.026 214 S CA 0.647 58.850 58.200 0.005 0.000 0.972 214 S CB -0.719 62.484 63.200 0.005 0.000 0.814 214 S HN 0.305 nan 8.310 nan 0.000 0.477 215 A N 2.189 125.013 122.820 0.006 0.000 1.930 215 A HA 0.321 4.633 4.320 -0.015 0.000 0.217 215 A C 2.524 180.116 177.584 0.014 0.000 1.175 215 A CA 1.637 53.680 52.037 0.009 0.000 0.627 215 A CB -1.444 17.557 19.000 0.002 0.000 0.815 215 A HN 0.819 nan 8.150 nan 0.000 0.443 216 A N -0.198 122.627 122.820 0.008 0.000 1.902 216 A HA -0.055 4.256 4.320 -0.015 0.000 0.217 216 A C 2.177 179.771 177.584 0.016 0.000 1.181 216 A CA 1.563 53.605 52.037 0.009 0.000 0.623 216 A CB -0.571 18.430 19.000 0.001 0.000 0.818 216 A HN 0.476 nan 8.150 nan 0.000 0.443 217 L N -0.296 120.935 121.223 0.014 0.000 2.072 217 L HA -0.135 4.196 4.340 -0.015 0.000 0.205 217 L C 3.056 179.942 176.870 0.028 0.000 1.079 217 L CA 1.761 56.608 54.840 0.011 0.000 0.752 217 L CB -0.973 41.088 42.059 0.002 0.000 0.906 217 L HN 0.649 nan 8.230 nan 0.000 0.436 218 T N -2.237 112.347 114.554 0.051 0.000 2.788 218 T HA -0.138 4.203 4.350 -0.015 0.000 0.268 218 T C 1.979 176.787 174.700 0.179 0.000 1.044 218 T CA 0.957 63.126 62.100 0.115 0.000 1.139 218 T CB -0.417 68.518 68.868 0.112 0.000 0.867 218 T HN 0.288 nan 8.240 nan 0.000 0.454 219 A N 2.266 125.145 122.820 0.099 0.000 1.883 219 A HA 0.196 4.507 4.320 -0.015 0.000 0.217 219 A C 2.892 180.532 177.584 0.092 0.000 1.186 219 A CA 2.349 54.439 52.037 0.089 0.000 0.624 219 A CB -1.555 17.470 19.000 0.041 0.000 0.822 219 A HN 0.822 nan 8.150 nan 0.000 0.444 220 A N -0.321 122.530 122.820 0.051 0.000 1.902 220 A HA 0.137 4.449 4.320 -0.015 0.000 0.217 220 A C 2.504 180.089 177.584 0.003 0.000 1.181 220 A CA 2.222 54.273 52.037 0.024 0.000 0.623 220 A CB -1.032 17.972 19.000 0.008 0.000 0.818 220 A HN 1.157 nan 8.150 nan 0.000 0.443 221 A N -0.992 121.817 122.820 -0.019 0.000 1.972 221 A HA -0.136 4.176 4.320 -0.015 0.000 0.219 221 A C 1.901 179.347 177.584 -0.231 0.000 1.169 221 A CA 1.880 53.840 52.037 -0.129 0.000 0.635 221 A CB -0.752 18.145 19.000 -0.171 0.000 0.810 221 A HN 0.702 nan 8.150 nan 0.000 0.446 222 H N -0.969 118.097 119.070 -0.006 0.000 2.448 222 H HA 0.301 4.848 4.556 -0.015 0.000 0.292 222 H C 2.293 177.619 175.328 -0.004 0.000 1.035 222 H CA 0.898 56.943 56.048 -0.004 0.000 1.349 222 H CB -0.032 29.728 29.762 -0.003 0.000 1.425 222 H HN 0.494 nan 8.280 nan 0.000 0.539 223 A N 0.958 123.836 122.820 0.097 0.000 2.125 223 A HA -0.032 4.279 4.320 -0.015 0.000 0.219 223 A C 2.365 179.962 177.584 0.021 0.000 1.156 223 A CA 1.136 53.203 52.037 0.050 0.000 0.671 223 A CB -0.783 18.239 19.000 0.038 0.000 0.794 223 A HN 0.458 nan 8.150 nan 0.000 0.459 224 A N 0.003 122.823 122.820 0.000 0.000 2.121 224 A HA -0.043 4.268 4.320 -0.015 0.000 0.218 224 A C 2.293 179.870 177.584 -0.012 0.000 1.154 224 A CA 2.038 54.065 52.037 -0.016 0.000 0.679 224 A CB -1.263 17.714 19.000 -0.040 0.000 0.795 224 A HN 0.766 nan 8.150 nan 0.000 0.458 225 T N -2.330 112.221 114.554 -0.004 0.000 2.849 225 T HA 0.010 4.351 4.350 -0.015 0.000 0.270 225 T C 1.581 176.283 174.700 0.004 0.000 1.066 225 T CA 1.423 63.524 62.100 0.001 0.000 1.130 225 T CB -0.414 68.462 68.868 0.012 0.000 0.864 225 T HN 0.596 nan 8.240 nan 0.000 0.481 226 A N 0.949 123.773 122.820 0.007 0.000 2.278 226 A HA 0.635 4.946 4.320 -0.015 0.000 0.212 226 A C 1.321 178.907 177.584 0.003 0.000 1.213 226 A CA 0.342 52.383 52.037 0.006 0.000 0.840 226 A CB -0.946 18.060 19.000 0.010 0.000 0.866 226 A HN 1.411 nan 8.150 nan 0.000 0.489 227 G N -2.615 106.184 108.800 -0.001 0.000 2.592 227 G HA2 0.281 4.232 3.960 -0.015 0.000 0.684 227 G HA3 0.281 4.232 3.960 -0.015 0.000 0.684 227 G C 0.744 175.642 174.900 -0.004 0.000 1.291 227 G CA -0.212 44.886 45.100 -0.003 0.000 0.891 227 G HN 1.184 nan 8.290 nan 0.000 0.544 228 A N -1.104 121.714 122.820 -0.005 0.000 1.897 228 A HA 0.098 4.409 4.320 -0.015 0.000 0.215 228 A C 2.279 179.862 177.584 -0.001 0.000 1.181 228 A CA 2.623 54.657 52.037 -0.005 0.000 0.620 228 A CB -0.476 18.521 19.000 -0.006 0.000 0.821 228 A HN 1.168 nan 8.150 nan 0.000 0.443 229 Q N -0.046 119.754 119.800 0.000 0.000 2.084 229 Q HA -0.035 4.296 4.340 -0.015 0.000 0.202 229 Q C 2.071 178.074 176.000 0.004 0.000 0.978 229 Q CA 2.086 57.890 55.803 0.003 0.000 0.844 229 Q CB -0.600 28.139 28.738 0.003 0.000 0.898 229 Q HN 0.561 nan 8.270 nan 0.000 0.426 230 A N 0.124 122.946 122.820 0.004 0.000 1.933 230 A HA -0.077 4.234 4.320 -0.015 0.000 0.218 230 A C 2.256 179.845 177.584 0.008 0.000 1.175 230 A CA 1.859 53.900 52.037 0.007 0.000 0.628 230 A CB -1.131 17.874 19.000 0.008 0.000 0.814 230 A HN 0.496 nan 8.150 nan 0.000 0.444 231 A N -0.259 122.564 122.820 0.005 0.000 1.858 231 A HA -0.058 4.253 4.320 -0.015 0.000 0.216 231 A C 2.191 179.779 177.584 0.007 0.000 1.190 231 A CA 1.522 53.562 52.037 0.005 0.000 0.617 231 A CB -0.658 18.339 19.000 -0.005 0.000 0.827 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 L N -0.581 120.646 121.223 0.006 0.000 2.083 232 L HA -0.196 4.135 4.340 -0.015 0.000 0.209 232 L C 2.022 178.898 176.870 0.011 0.000 1.083 232 L CA 1.495 56.341 54.840 0.010 0.000 0.752 232 L CB -0.558 41.508 42.059 0.010 0.000 0.899 232 L HN 0.337 nan 8.230 nan 0.000 0.433 233 D N -0.150 120.256 120.400 0.009 0.000 2.149 233 D HA -0.105 4.526 4.640 -0.015 0.000 0.201 233 D C 2.213 178.519 176.300 0.010 0.000 0.972 233 D CA 1.287 55.292 54.000 0.009 0.000 0.835 233 D CB -0.034 40.770 40.800 0.008 0.000 0.966 233 D HN 0.281 nan 8.370 nan 0.000 0.476 234 A N 1.172 123.999 122.820 0.011 0.000 1.877 234 A HA -0.080 4.231 4.320 -0.015 0.000 0.216 234 A C 2.323 179.915 177.584 0.013 0.000 1.186 234 A CA 2.343 54.388 52.037 0.013 0.000 0.620 234 A CB -0.891 18.121 19.000 0.020 0.000 0.822 234 A HN 0.227 nan 8.150 nan 0.000 0.443 235 A N -0.245 122.583 122.820 0.013 0.000 1.883 235 A HA -0.213 4.098 4.320 -0.015 0.000 0.217 235 A C 2.198 179.787 177.584 0.007 0.000 1.186 235 A CA 2.370 54.414 52.037 0.011 0.000 0.624 235 A CB -0.480 18.527 19.000 0.011 0.000 0.822 235 A HN 0.472 nan 8.150 nan 0.000 0.444 236 R N 0.159 120.664 120.500 0.008 0.000 2.096 236 R HA -0.011 4.321 4.340 -0.015 0.000 0.235 236 R C 2.131 178.433 176.300 0.004 0.000 1.127 236 R CA 1.874 57.977 56.100 0.006 0.000 0.968 236 R CB -0.957 29.348 30.300 0.009 0.000 0.861 236 R HN 0.404 nan 8.270 nan 0.000 0.440 237 A N -0.233 122.590 122.820 0.005 0.000 1.883 237 A HA -0.134 4.177 4.320 -0.015 0.000 0.217 237 A C 2.329 179.914 177.584 0.001 0.000 1.186 237 A CA 1.944 53.983 52.037 0.003 0.000 0.624 237 A CB -0.833 18.169 19.000 0.004 0.000 0.822 237 A HN 0.185 nan 8.150 nan 0.000 0.444 238 V N 0.061 119.976 119.914 0.002 0.000 2.295 238 V HA -0.260 3.852 4.120 -0.015 0.000 0.246 238 V C 2.576 178.668 176.094 -0.003 0.000 1.049 238 V CA 1.986 64.286 62.300 -0.000 0.000 1.024 238 V CB -0.830 30.995 31.823 0.002 0.000 0.648 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.131 121.090 121.223 -0.004 0.000 2.079 239 L HA -0.211 4.120 4.340 -0.015 0.000 0.210 239 L C 2.240 179.105 176.870 -0.008 0.000 1.081 239 L CA 1.526 56.361 54.840 -0.009 0.000 0.752 239 L CB -0.744 41.308 42.059 -0.011 0.000 0.896 239 L HN 0.338 nan 8.230 nan 0.000 0.433 240 D N 0.020 120.417 120.400 -0.004 0.000 2.310 240 D HA -0.084 4.548 4.640 -0.015 0.000 0.212 240 D C 1.906 178.204 176.300 -0.004 0.000 0.965 240 D CA 1.141 55.139 54.000 -0.004 0.000 0.879 240 D CB 0.185 40.985 40.800 -0.001 0.000 0.921 240 D HN 0.328 nan 8.370 nan 0.000 0.510 241 A N -0.144 122.673 122.820 -0.004 0.000 2.275 241 A HA 0.469 4.780 4.320 -0.015 0.000 0.212 241 A C 1.036 178.617 177.584 -0.005 0.000 1.201 241 A CA 0.168 52.202 52.037 -0.004 0.000 0.843 241 A CB 0.231 19.228 19.000 -0.004 0.000 0.873 241 A HN 0.127 nan 8.150 nan 0.000 0.492 242 A N 1.553 124.369 122.820 -0.007 0.000 2.292 242 A HA 0.665 4.976 4.320 -0.015 0.000 0.319 242 A C -2.613 174.966 177.584 -0.008 0.000 1.206 242 A CA -1.593 50.439 52.037 -0.008 0.000 0.835 242 A CB 0.461 19.455 19.000 -0.010 0.000 1.164 242 A HN 0.221 nan 8.150 nan 0.000 0.505 243 P HA 0.449 nan 4.420 nan 0.000 0.284 243 P C 0.611 177.906 177.300 -0.008 0.000 1.258 243 P CA 0.716 63.812 63.100 -0.007 0.000 0.824 243 P CB 1.311 33.008 31.700 -0.006 0.000 1.038 244 G N 0.701 109.496 108.800 -0.008 0.000 2.198 244 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.260 244 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.260 244 G C -0.235 174.658 174.900 -0.013 0.000 1.025 244 G CA -0.007 45.087 45.100 -0.009 0.000 0.769 244 G HN 0.527 nan 8.290 nan 0.000 0.507 245 V N 0.572 120.476 119.914 -0.016 0.000 2.304 245 V HA 0.711 4.822 4.120 -0.015 0.000 0.278 245 V C 0.577 176.655 176.094 -0.026 0.000 1.018 245 V CA -0.312 61.975 62.300 -0.022 0.000 0.814 245 V CB 1.371 33.180 31.823 -0.023 0.000 1.021 245 V HN 1.051 nan 8.190 nan 0.000 0.440 246 A N 5.434 128.236 122.820 -0.030 0.000 2.391 246 A HA 0.610 4.921 4.320 -0.015 0.000 0.316 246 A C -0.070 177.486 177.584 -0.046 0.000 1.381 246 A CA -0.332 51.687 52.037 -0.030 0.000 0.998 246 A CB 0.354 19.339 19.000 -0.025 0.000 1.147 246 A HN 0.620 nan 8.150 nan 0.000 0.545 247 V N 3.903 123.791 119.914 -0.044 0.000 2.450 247 V HA 0.004 4.115 4.120 -0.015 0.000 0.281 247 V C 0.651 176.709 176.094 -0.061 0.000 1.019 247 V CA 0.343 62.604 62.300 -0.065 0.000 1.062 247 V CB 0.497 32.294 31.823 -0.044 0.000 0.979 247 V HN 0.915 nan 8.190 nan 0.000 0.477 248 D N 3.216 123.545 120.400 -0.119 0.000 2.183 248 D HA 0.080 4.711 4.640 -0.015 0.000 0.205 248 D C 0.051 176.372 176.300 0.034 0.000 0.962 248 D CA 1.415 55.378 54.000 -0.063 0.000 0.849 248 D CB 0.328 41.077 40.800 -0.086 0.000 0.978 248 D HN 0.730 nan 8.370 nan 0.000 0.488 249 Y N -1.548 118.758 120.300 0.009 0.000 2.624 249 Y HA 0.565 5.106 4.550 -0.015 0.000 0.334 249 Y C -1.869 174.036 175.900 0.009 0.000 1.155 249 Y CA -1.717 56.389 58.100 0.011 0.000 1.046 249 Y CB 0.981 39.451 38.460 0.017 0.000 1.316 249 Y HN -0.231 nan 8.280 nan 0.000 0.457 250 L N 2.081 123.457 121.223 0.255 0.000 2.504 250 L HA 0.660 4.992 4.340 -0.015 0.000 0.265 250 L C -1.679 175.290 176.870 0.166 0.000 0.975 250 L CA -0.243 54.702 54.840 0.175 0.000 0.864 250 L CB 1.840 43.940 42.059 0.068 0.000 1.212 250 L HN 0.839 nan 8.230 nan 0.000 0.416 251 E N 4.238 124.543 120.200 0.174 0.000 2.275 251 E HA 0.411 4.752 4.350 -0.015 0.000 0.270 251 E C -1.749 174.874 176.600 0.039 0.000 0.882 251 E CA -0.948 55.499 56.400 0.078 0.000 0.758 251 E CB 2.907 32.619 29.700 0.021 0.000 1.195 251 E HN 0.509 nan 8.360 nan 0.000 0.419 252 L N 3.701 124.933 121.223 0.015 0.000 2.275 252 L HA 0.461 4.792 4.340 -0.015 0.000 0.288 252 L C -0.829 176.034 176.870 -0.011 0.000 1.046 252 L CA -0.015 54.822 54.840 -0.004 0.000 0.805 252 L CB 0.403 42.459 42.059 -0.006 0.000 1.193 252 L HN 0.443 nan 8.230 nan 0.000 0.426 253 R N 2.101 122.591 120.500 -0.016 0.000 2.855 253 R HA 0.408 4.739 4.340 -0.015 0.000 0.266 253 R C -1.144 175.151 176.300 -0.007 0.000 1.034 253 R CA -0.870 55.223 56.100 -0.011 0.000 0.944 253 R CB 1.191 31.488 30.300 -0.006 0.000 1.219 253 R HN 0.777 nan 8.270 nan 0.000 0.474 254 D N -0.030 120.371 120.400 0.001 0.000 2.393 254 D HA 0.007 4.638 4.640 -0.015 0.000 0.246 254 D C 1.490 177.815 176.300 0.041 0.000 1.275 254 D CA -0.364 53.642 54.000 0.009 0.000 0.979 254 D CB 0.460 41.262 40.800 0.003 0.000 1.101 254 D HN 0.586 nan 8.370 nan 0.000 0.505 255 I N -3.315 117.287 120.570 0.054 0.000 2.614 255 I HA 0.094 4.255 4.170 -0.015 0.000 0.258 255 I C 1.607 177.827 176.117 0.171 0.000 1.189 255 I CA 1.248 62.629 61.300 0.134 0.000 1.462 255 I CB -0.536 37.532 38.000 0.112 0.000 1.092 255 I HN 0.366 nan 8.210 nan 0.000 0.442 256 G N 0.830 109.668 108.800 0.063 0.000 3.141 256 G HA2 0.345 4.296 3.960 -0.015 0.000 0.218 256 G HA3 0.345 4.296 3.960 -0.015 0.000 0.218 256 G C 0.968 175.863 174.900 -0.008 0.000 1.170 256 G CA -0.178 44.923 45.100 0.001 0.000 0.769 256 G HN 0.486 nan 8.290 nan 0.000 0.546 257 L N -1.567 119.682 121.223 0.043 0.000 4.560 257 L HA -0.162 4.169 4.340 -0.015 0.000 0.415 257 L C 1.542 178.400 176.870 -0.020 0.000 1.123 257 L CA -0.110 54.742 54.840 0.021 0.000 0.991 257 L CB -1.916 40.146 42.059 0.005 0.000 2.127 257 L HN 0.356 nan 8.230 nan 0.000 0.765 258 G N -0.009 108.780 108.800 -0.018 0.000 2.588 258 G HA2 0.470 4.421 3.960 -0.015 0.000 0.278 258 G HA3 0.470 4.421 3.960 -0.015 0.000 0.278 258 G C -2.397 172.492 174.900 -0.019 0.000 1.307 258 G CA -0.716 44.369 45.100 -0.024 0.000 1.016 258 G HN 0.001 nan 8.290 nan 0.000 0.503 259 P HA 0.127 nan 4.420 nan 0.000 0.268 259 P C -0.010 177.282 177.300 -0.013 0.000 1.205 259 P CA -0.331 62.759 63.100 -0.017 0.000 0.771 259 P CB 0.566 32.257 31.700 -0.016 0.000 0.858 260 M N 6.268 125.861 119.600 -0.012 0.000 2.269 260 M HA 0.158 4.629 4.480 -0.015 0.000 0.350 260 M C -2.066 174.229 176.300 -0.010 0.000 1.429 260 M CA -1.761 53.532 55.300 -0.011 0.000 1.063 260 M CB -0.629 31.965 32.600 -0.011 0.000 1.841 260 M HN 0.209 nan 8.290 nan 0.000 0.455 261 P HA 0.037 nan 4.420 nan 0.000 0.272 261 P C 0.538 177.833 177.300 -0.008 0.000 1.240 261 P CA -0.152 62.943 63.100 -0.008 0.000 0.791 261 P CB 0.577 32.272 31.700 -0.008 0.000 0.978 262 L N -0.312 120.907 121.223 -0.007 0.000 2.042 262 L HA -0.131 4.200 4.340 -0.015 0.000 0.210 262 L C 1.402 178.268 176.870 -0.007 0.000 1.076 262 L CA 1.475 56.311 54.840 -0.007 0.000 0.749 262 L CB -0.631 41.425 42.059 -0.005 0.000 0.893 262 L HN 0.582 nan 8.230 nan 0.000 0.432 263 N N -1.370 117.325 118.700 -0.008 0.000 2.571 263 N HA 0.590 5.321 4.740 -0.015 0.000 0.273 263 N C -0.175 175.329 175.510 -0.010 0.000 1.340 263 N CA 0.113 53.158 53.050 -0.009 0.000 0.789 263 N CB 2.553 41.036 38.487 -0.007 0.000 1.514 263 N HN 0.053 nan 8.380 nan 0.000 0.499 264 G N -0.017 108.776 108.800 -0.011 0.000 2.396 264 G HA2 -0.118 3.833 3.960 -0.015 0.000 0.254 264 G HA3 -0.118 3.833 3.960 -0.015 0.000 0.254 264 G C -1.342 173.549 174.900 -0.015 0.000 1.248 264 G CA -0.675 44.418 45.100 -0.011 0.000 1.033 264 G HN 0.633 nan 8.290 nan 0.000 0.502 265 S N 0.112 115.804 115.700 -0.012 0.000 2.545 265 S HA 0.696 5.157 4.470 -0.015 0.000 0.275 265 S C 0.740 175.329 174.600 -0.017 0.000 1.299 265 S CA 0.448 58.639 58.200 -0.016 0.000 1.048 265 S CB 1.239 64.434 63.200 -0.007 0.000 0.938 265 S HN 1.691 nan 8.310 nan 0.000 0.496 266 G N 1.164 109.946 108.800 -0.031 0.000 2.949 266 G HA2 0.713 4.665 3.960 -0.015 0.000 0.285 266 G HA3 0.713 4.665 3.960 -0.015 0.000 0.285 266 G C -1.422 173.432 174.900 -0.076 0.000 1.395 266 G CA -0.858 44.220 45.100 -0.037 0.000 0.901 266 G HN 0.519 nan 8.290 nan 0.000 0.519 267 R N -0.925 119.515 120.500 -0.099 0.000 2.561 267 R HA 0.614 4.945 4.340 -0.015 0.000 0.297 267 R C -1.469 174.759 176.300 -0.120 0.000 0.969 267 R CA -0.659 55.324 56.100 -0.195 0.000 0.879 267 R CB 1.631 31.680 30.300 -0.418 0.000 1.178 267 R HN 0.458 nan 8.270 nan 0.000 0.445 268 L N 5.290 126.450 121.223 -0.107 0.000 2.282 268 L HA 0.582 4.913 4.340 -0.015 0.000 0.288 268 L C -1.712 175.145 176.870 -0.021 0.000 1.033 268 L CA -0.274 54.540 54.840 -0.043 0.000 0.807 268 L CB 1.105 43.148 42.059 -0.027 0.000 1.209 268 L HN 0.585 nan 8.230 nan 0.000 0.423 269 L N 5.912 127.170 121.223 0.058 0.000 2.362 269 L HA 0.789 5.120 4.340 -0.015 0.000 0.271 269 L C -0.568 176.441 176.870 0.231 0.000 1.002 269 L CA -0.583 54.350 54.840 0.154 0.000 0.818 269 L CB 1.932 44.130 42.059 0.232 0.000 1.298 269 L HN 0.416 nan 8.230 nan 0.000 0.420 270 V N 1.376 121.361 119.914 0.119 0.000 2.925 270 V HA 0.984 5.096 4.120 -0.015 0.000 0.311 270 V C -1.292 174.599 176.094 -0.338 0.000 1.104 270 V CA -0.226 62.021 62.300 -0.087 0.000 0.954 270 V CB 2.070 33.859 31.823 -0.057 0.000 1.022 270 V HN 0.941 nan 8.190 nan 0.000 0.427 271 A N 4.290 126.691 122.820 -0.698 0.000 2.486 271 A HA 1.060 5.371 4.320 -0.015 0.000 0.300 271 A C -0.674 176.682 177.584 -0.381 0.000 1.048 271 A CA -0.026 51.663 52.037 -0.580 0.000 0.696 271 A CB 1.909 20.371 19.000 -0.897 0.000 1.278 271 A HN 2.260 nan 8.150 nan 0.000 0.405 272 A N 1.596 124.289 122.820 -0.211 0.000 2.594 272 A HA 0.809 5.120 4.320 -0.015 0.000 0.295 272 A C -0.854 176.676 177.584 -0.089 0.000 1.071 272 A CA -0.711 51.246 52.037 -0.134 0.000 0.685 272 A CB 1.265 20.206 19.000 -0.100 0.000 1.285 272 A HN 0.811 nan 8.150 nan 0.000 0.405 273 R N 0.326 120.787 120.500 -0.066 0.000 2.393 273 R HA 0.614 4.946 4.340 -0.015 0.000 0.310 273 R C -1.598 174.681 176.300 -0.034 0.000 0.968 273 R CA -0.554 55.517 56.100 -0.047 0.000 0.867 273 R CB 1.386 31.661 30.300 -0.041 0.000 1.124 273 R HN 0.448 nan 8.270 nan 0.000 0.450 274 L N 3.111 124.319 121.223 -0.025 0.000 2.324 274 L HA 0.359 4.690 4.340 -0.015 0.000 0.274 274 L C 0.965 177.829 176.870 -0.011 0.000 1.012 274 L CA 0.339 55.170 54.840 -0.015 0.000 0.859 274 L CB 1.440 43.494 42.059 -0.009 0.000 1.224 274 L HN 0.973 nan 8.230 nan 0.000 0.429 275 G N 2.397 111.190 108.800 -0.012 0.000 2.596 275 G HA2 -0.427 3.524 3.960 -0.015 0.000 0.304 275 G HA3 -0.427 3.524 3.960 -0.015 0.000 0.304 275 G C 0.874 175.762 174.900 -0.020 0.000 1.189 275 G CA 0.727 45.821 45.100 -0.011 0.000 0.986 275 G HN 0.690 nan 8.290 nan 0.000 0.548 276 T N -1.829 112.711 114.554 -0.025 0.000 3.081 276 T HA 0.400 4.742 4.350 -0.015 0.000 0.250 276 T C 0.977 175.641 174.700 -0.059 0.000 1.100 276 T CA 1.565 63.638 62.100 -0.044 0.000 1.038 276 T CB -0.019 68.815 68.868 -0.057 0.000 0.962 276 T HN 0.794 nan 8.240 nan 0.000 0.516 277 T N 2.812 117.341 114.554 -0.041 0.000 2.743 277 T HA 0.420 4.761 4.350 -0.015 0.000 0.293 277 T C -0.287 174.394 174.700 -0.031 0.000 0.945 277 T CA -0.614 61.464 62.100 -0.036 0.000 1.030 277 T CB 1.376 70.251 68.868 0.011 0.000 0.912 277 T HN 0.276 nan 8.240 nan 0.000 0.483 278 R N 3.700 124.177 120.500 -0.039 0.000 2.265 278 R HA 0.575 4.906 4.340 -0.015 0.000 0.319 278 R C -0.991 175.289 176.300 -0.032 0.000 1.006 278 R CA -0.525 55.549 56.100 -0.044 0.000 0.880 278 R CB 0.390 30.657 30.300 -0.054 0.000 1.077 278 R HN 0.581 nan 8.270 nan 0.000 0.454 279 L N 5.913 127.111 121.223 -0.042 0.000 2.342 279 L HA 0.581 4.912 4.340 -0.015 0.000 0.271 279 L C -0.767 176.074 176.870 -0.048 0.000 1.008 279 L CA -1.038 53.785 54.840 -0.028 0.000 0.818 279 L CB 1.855 43.901 42.059 -0.022 0.000 1.296 279 L HN 0.489 nan 8.230 nan 0.000 0.427 280 L N 1.173 122.387 121.223 -0.015 0.000 2.354 280 L HA 0.742 5.073 4.340 -0.015 0.000 0.264 280 L C -1.185 175.697 176.870 0.020 0.000 1.008 280 L CA -0.647 54.190 54.840 -0.005 0.000 0.819 280 L CB 2.252 44.346 42.059 0.058 0.000 1.339 280 L HN 0.484 nan 8.230 nan 0.000 0.420 281 D N 0.455 120.870 120.400 0.024 0.000 2.639 281 D HA 0.496 5.127 4.640 -0.015 0.000 0.271 281 D C -1.882 174.444 176.300 0.043 0.000 1.254 281 D CA -0.314 53.707 54.000 0.035 0.000 0.810 281 D CB 2.744 43.551 40.800 0.012 0.000 1.351 281 D HN 0.754 nan 8.370 nan 0.000 0.427 282 N N -0.085 118.628 118.700 0.023 0.000 2.859 282 N HA 0.601 5.332 4.740 -0.015 0.000 0.250 282 N C -1.805 173.666 175.510 -0.065 0.000 1.341 282 N CA -0.763 52.273 53.050 -0.024 0.000 0.881 282 N CB 1.599 40.059 38.487 -0.045 0.000 1.516 282 N HN 0.395 nan 8.380 nan 0.000 0.503 283 I N 0.010 120.513 120.570 -0.111 0.000 2.827 283 I HA 0.719 4.880 4.170 -0.015 0.000 0.298 283 I C -0.808 175.219 176.117 -0.150 0.000 1.235 283 I CA -1.093 60.145 61.300 -0.103 0.000 1.021 283 I CB 2.070 40.038 38.000 -0.054 0.000 1.259 283 I HN 0.975 nan 8.210 nan 0.000 0.427 284 A N 7.245 129.987 122.820 -0.131 0.000 2.477 284 A HA 0.521 4.832 4.320 -0.015 0.000 0.246 284 A C -0.626 176.898 177.584 -0.099 0.000 1.078 284 A CA 0.201 52.166 52.037 -0.120 0.000 0.770 284 A CB 0.039 18.994 19.000 -0.077 0.000 1.011 284 A HN 0.495 nan 8.150 nan 0.000 0.494 285 I N 1.757 122.273 120.570 -0.090 0.000 2.608 285 I HA 0.380 4.542 4.170 -0.015 0.000 0.295 285 I C -0.682 175.398 176.117 -0.062 0.000 1.049 285 I CA -0.505 60.749 61.300 -0.078 0.000 1.063 285 I CB 2.067 40.028 38.000 -0.065 0.000 1.248 285 I HN 0.602 nan 8.210 nan 0.000 0.424 286 E N 5.747 125.911 120.200 -0.061 0.000 2.185 286 E HA 0.407 4.749 4.350 -0.015 0.000 0.261 286 E C -0.640 175.938 176.600 -0.038 0.000 0.879 286 E CA -0.728 55.645 56.400 -0.045 0.000 0.756 286 E CB 2.594 32.267 29.700 -0.045 0.000 1.152 286 E HN 0.283 nan 8.360 nan 0.000 0.416 287 I N 2.411 122.964 120.570 -0.027 0.000 2.322 287 I HA 0.327 4.488 4.170 -0.015 0.000 0.292 287 I C 1.133 177.241 176.117 -0.016 0.000 1.060 287 I CA 0.694 61.981 61.300 -0.021 0.000 1.309 287 I CB -0.121 37.869 38.000 -0.017 0.000 1.415 287 I HN 0.659 nan 8.210 nan 0.000 0.492 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925