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 2x8d_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTSG 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 0.000 177.514 177.584 -0.116 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 V N 4.110 123.952 119.914 -0.120 0.000 2.427 3 V HA 0.292 4.502 4.120 0.149 0.000 0.268 3 V C -1.819 174.136 176.094 -0.233 0.000 1.046 3 V CA -0.860 61.348 62.300 -0.153 0.000 0.970 3 V CB 0.573 32.328 31.823 -0.113 0.000 1.001 3 V HN 0.761 nan 8.190 nan 0.000 0.476 4 P HA 0.234 nan 4.420 nan 0.000 0.266 4 P C 0.048 176.947 177.300 -0.668 0.000 1.195 4 P CA 0.072 62.740 63.100 -0.719 0.000 0.768 4 P CB 0.072 31.034 31.700 -1.230 0.000 0.838 5 F N -0.882 119.023 119.950 -0.074 0.000 2.517 5 F HA -0.213 4.403 4.527 0.149 0.000 0.434 5 F C 1.483 177.192 175.800 -0.151 0.000 0.564 5 F CA 0.543 58.485 58.000 -0.097 0.000 1.414 5 F CB -2.633 36.311 39.000 -0.093 0.000 2.009 5 F HN 0.197 nan 8.300 nan 0.000 0.274 6 V N 0.488 120.378 119.914 -0.041 0.000 3.078 6 V HA -0.114 4.095 4.120 0.149 0.000 0.265 6 V C 1.641 177.624 176.094 -0.185 0.000 1.122 6 V CA 2.554 64.772 62.300 -0.136 0.000 1.141 6 V CB -0.181 31.570 31.823 -0.121 0.000 0.735 6 V HN 0.494 nan 8.190 nan 0.000 0.498 7 E N -0.408 119.740 120.200 -0.086 0.000 2.463 7 E HA 0.094 4.534 4.350 0.149 0.000 0.193 7 E C -0.370 176.257 176.600 0.046 0.000 1.041 7 E CA -0.217 56.189 56.400 0.009 0.000 0.879 7 E CB 0.252 29.976 29.700 0.040 0.000 0.997 7 E HN 0.582 nan 8.360 nan 0.000 0.478 8 D N 0.125 120.455 120.400 -0.117 0.000 2.198 8 D HA 0.180 4.910 4.640 0.149 0.000 0.245 8 D C -0.831 175.308 176.300 -0.269 0.000 1.079 8 D CA -0.085 53.884 54.000 -0.051 0.000 0.854 8 D CB 0.692 41.479 40.800 -0.022 0.000 1.148 8 D HN -0.012 nan 8.370 nan 0.000 0.456 9 W N 1.329 122.651 121.300 0.037 0.000 2.683 9 W HA 0.250 5.000 4.660 0.151 0.000 0.329 9 W C -0.327 176.200 176.519 0.014 0.000 1.037 9 W CA -0.804 56.567 57.345 0.042 0.000 1.232 9 W CB 1.218 30.743 29.460 0.108 0.000 1.390 9 W HN 0.031 nan 8.180 nan 0.000 0.465 10 D N 3.222 123.725 120.400 0.172 0.000 2.264 10 D HA 0.278 5.008 4.640 0.149 0.000 0.250 10 D C -0.247 176.120 176.300 0.111 0.000 1.113 10 D CA -0.259 53.802 54.000 0.101 0.000 0.871 10 D CB 1.533 42.356 40.800 0.038 0.000 1.167 10 D HN 0.217 nan 8.370 nan 0.000 0.447 11 L N 2.374 123.645 121.223 0.080 0.000 2.278 11 L HA 0.131 4.561 4.340 0.149 0.000 0.287 11 L C 1.468 178.356 176.870 0.029 0.000 1.072 11 L CA -0.499 54.372 54.840 0.052 0.000 0.819 11 L CB 1.052 43.139 42.059 0.047 0.000 1.176 11 L HN 0.301 nan 8.230 nan 0.000 0.435 12 V N 0.256 120.178 119.914 0.013 0.000 3.604 12 V HA 0.268 4.478 4.120 0.149 0.000 0.277 12 V C 0.190 176.283 176.094 -0.000 0.000 1.399 12 V CA 0.039 62.341 62.300 0.005 0.000 1.034 12 V CB 0.368 32.190 31.823 -0.002 0.000 0.824 12 V HN 0.890 nan 8.190 nan 0.000 0.439 13 Q N 0.251 120.047 119.800 -0.005 0.000 2.378 13 Q HA 0.336 4.766 4.340 0.149 0.000 0.262 13 Q C -1.393 174.611 176.000 0.008 0.000 0.978 13 Q CA -0.342 55.462 55.803 0.002 0.000 0.918 13 Q CB 2.169 30.908 28.738 0.001 0.000 1.415 13 Q HN 0.362 nan 8.270 nan 0.000 0.409 14 T N 4.981 119.545 114.554 0.016 0.000 2.799 14 T HA 0.209 4.649 4.350 0.149 0.000 0.296 14 T C 1.127 175.850 174.700 0.038 0.000 0.947 14 T CA 0.100 62.214 62.100 0.023 0.000 1.141 14 T CB 0.332 69.209 68.868 0.014 0.000 0.891 14 T HN 0.543 nan 8.240 nan 0.000 0.533 15 L N 2.311 123.567 121.223 0.054 0.000 2.253 15 L HA 0.367 4.796 4.340 0.149 0.000 0.205 15 L C 1.401 178.313 176.870 0.070 0.000 1.078 15 L CA 0.175 55.063 54.840 0.080 0.000 0.805 15 L CB 0.017 42.145 42.059 0.115 0.000 0.963 15 L HN 0.753 nan 8.230 nan 0.000 0.459 16 G N 0.075 108.920 108.800 0.076 0.000 2.632 16 G HA2 0.552 4.602 3.960 0.149 0.000 0.292 16 G HA3 0.552 4.602 3.960 0.149 0.000 0.292 16 G C -1.855 173.097 174.900 0.087 0.000 1.465 16 G CA -0.371 44.777 45.100 0.079 0.000 0.824 16 G HN 0.090 nan 8.290 nan 0.000 0.509 17 E N -0.213 120.002 120.200 0.026 0.000 2.397 17 E HA 0.669 5.109 4.350 0.149 0.000 0.293 17 E C -0.117 176.361 176.600 -0.205 0.000 0.930 17 E CA -0.694 55.635 56.400 -0.120 0.000 0.793 17 E CB 1.618 31.256 29.700 -0.104 0.000 1.259 17 E HN 1.247 nan 8.360 nan 0.000 0.406 18 G N 1.324 109.832 108.800 -0.487 0.000 3.008 18 G HA2 0.519 4.569 3.960 0.149 0.000 0.148 18 G HA3 0.519 4.569 3.960 0.149 0.000 0.148 18 G C 0.483 175.108 174.900 -0.458 0.000 1.184 18 G CA 0.070 44.957 45.100 -0.355 0.000 1.087 18 G HN 0.580 nan 8.290 nan 0.000 0.602 19 A N -0.382 122.270 122.820 -0.281 0.000 1.845 19 A HA 0.098 4.508 4.320 0.149 0.000 0.215 19 A C 2.277 179.753 177.584 -0.179 0.000 1.195 19 A CA 2.547 54.493 52.037 -0.152 0.000 0.616 19 A CB -1.442 17.551 19.000 -0.012 0.000 0.832 19 A HN 1.228 nan 8.150 nan 0.000 0.443 20 Y N -1.510 118.767 120.300 -0.038 0.000 2.181 20 Y HA 0.175 4.815 4.550 0.149 0.000 0.284 20 Y C 1.467 177.338 175.900 -0.049 0.000 1.179 20 Y CA 0.833 58.907 58.100 -0.042 0.000 1.179 20 Y CB -0.862 37.574 38.460 -0.041 0.000 0.973 20 Y HN 0.637 nan 8.280 nan 0.000 0.519 21 G N 0.164 108.535 108.800 -0.715 0.000 2.152 21 G HA2 0.142 4.192 3.960 0.149 0.000 0.058 21 G HA3 0.142 4.192 3.960 0.149 0.000 0.058 21 G C -1.104 173.442 174.900 -0.589 0.000 0.966 21 G CA -0.228 44.618 45.100 -0.423 0.000 1.149 21 G HN 0.739 nan 8.290 nan 0.000 0.402 22 E N -1.323 118.797 120.200 -0.133 0.000 2.430 22 E HA 0.641 5.081 4.350 0.149 0.000 0.279 22 E C -1.809 174.940 176.600 0.248 0.000 1.003 22 E CA -0.991 55.434 56.400 0.041 0.000 0.801 22 E CB 2.293 31.975 29.700 -0.031 0.000 1.313 22 E HN 0.703 nan 8.360 nan 0.000 0.459 23 V N 1.676 121.712 119.914 0.203 0.000 2.448 23 V HA 0.338 4.548 4.120 0.149 0.000 0.295 23 V C -0.508 175.625 176.094 0.065 0.000 1.025 23 V CA -0.781 61.592 62.300 0.122 0.000 0.859 23 V CB 1.419 33.312 31.823 0.116 0.000 0.988 23 V HN 0.567 nan 8.190 nan 0.000 0.431 24 Q N 2.653 122.468 119.800 0.025 0.000 2.306 24 Q HA 0.509 4.938 4.340 0.149 0.000 0.265 24 Q C -0.812 175.171 176.000 -0.029 0.000 1.022 24 Q CA -1.027 54.779 55.803 0.004 0.000 0.853 24 Q CB 2.837 31.577 28.738 0.004 0.000 1.327 24 Q HN 0.640 nan 8.270 nan 0.000 0.449 25 L N 1.848 123.038 121.223 -0.054 0.000 2.361 25 L HA 0.426 4.856 4.340 0.149 0.000 0.278 25 L C -0.892 175.929 176.870 -0.081 0.000 1.113 25 L CA 0.201 54.948 54.840 -0.154 0.000 0.849 25 L CB 0.364 42.280 42.059 -0.238 0.000 1.155 25 L HN 0.644 nan 8.230 nan 0.000 0.452 26 A N 5.351 128.141 122.820 -0.050 0.000 2.330 26 A HA 0.775 5.185 4.320 0.149 0.000 0.327 26 A C -1.144 176.597 177.584 0.262 0.000 1.155 26 A CA -0.574 51.532 52.037 0.114 0.000 0.803 26 A CB 1.374 20.421 19.000 0.078 0.000 1.208 26 A HN 0.530 nan 8.150 nan 0.000 0.477 27 V N 3.521 123.607 119.914 0.286 0.000 2.487 27 V HA 0.275 4.484 4.120 0.149 0.000 0.298 27 V C 0.172 176.322 176.094 0.093 0.000 1.028 27 V CA -1.056 61.364 62.300 0.201 0.000 0.860 27 V CB 1.706 33.563 31.823 0.058 0.000 0.991 27 V HN 0.964 nan 8.190 nan 0.000 0.427 28 N N 3.632 122.221 118.700 -0.185 0.000 2.468 28 N HA 0.066 4.895 4.740 0.149 0.000 0.265 28 N C 1.299 176.586 175.510 -0.372 0.000 1.199 28 N CA -0.031 52.574 53.050 -0.742 0.000 0.928 28 N CB 1.020 38.883 38.487 -1.041 0.000 1.059 28 N HN 0.726 nan 8.380 nan 0.000 0.467 29 R N 3.067 123.361 120.500 -0.343 0.000 2.105 29 R HA -0.117 4.312 4.340 0.149 0.000 0.239 29 R C 1.123 177.337 176.300 -0.145 0.000 1.135 29 R CA 1.638 57.624 56.100 -0.190 0.000 0.967 29 R CB 0.141 30.345 30.300 -0.160 0.000 0.861 29 R HN 0.498 nan 8.270 nan 0.000 0.442 30 V N -0.579 119.236 119.914 -0.165 0.000 2.403 30 V HA -0.106 4.104 4.120 0.149 0.000 0.239 30 V C 2.301 178.330 176.094 -0.109 0.000 1.041 30 V CA 1.882 64.124 62.300 -0.095 0.000 1.051 30 V CB 0.042 31.821 31.823 -0.074 0.000 0.704 30 V HN 0.626 nan 8.190 nan 0.000 0.472 31 T N -2.814 111.644 114.554 -0.160 0.000 3.067 31 T HA 0.018 4.458 4.350 0.149 0.000 0.257 31 T C 0.877 175.524 174.700 -0.089 0.000 1.105 31 T CA 0.843 62.873 62.100 -0.117 0.000 1.104 31 T CB -0.140 68.651 68.868 -0.129 0.000 0.925 31 T HN 0.605 nan 8.240 nan 0.000 0.498 32 E N 0.444 120.576 120.200 -0.114 0.000 3.496 32 E HA -0.203 4.236 4.350 0.149 0.000 0.300 32 E C 0.022 176.619 176.600 -0.005 0.000 0.877 32 E CA 0.665 57.030 56.400 -0.058 0.000 1.050 32 E CB -1.678 28.006 29.700 -0.027 0.000 1.532 32 E HN 0.847 nan 8.360 nan 0.000 0.447 33 E N 0.585 120.777 120.200 -0.014 0.000 2.452 33 E HA 0.230 4.669 4.350 0.149 0.000 0.261 33 E C -0.326 176.413 176.600 0.231 0.000 0.987 33 E CA 0.533 56.993 56.400 0.101 0.000 0.926 33 E CB 0.525 30.292 29.700 0.111 0.000 0.934 33 E HN 0.277 nan 8.360 nan 0.000 0.452 34 A N 4.422 127.379 122.820 0.230 0.000 2.276 34 A HA 0.502 4.912 4.320 0.149 0.000 0.316 34 A C -0.433 177.310 177.584 0.266 0.000 1.229 34 A CA -0.566 51.591 52.037 0.199 0.000 0.851 34 A CB 0.788 19.841 19.000 0.089 0.000 1.165 34 A HN 0.494 nan 8.150 nan 0.000 0.513 35 V N -0.780 119.257 119.914 0.205 0.000 3.141 35 V HA 0.968 5.178 4.120 0.149 0.000 0.312 35 V C 0.083 176.223 176.094 0.076 0.000 1.157 35 V CA -0.607 61.813 62.300 0.200 0.000 1.041 35 V CB 1.425 33.301 31.823 0.088 0.000 1.071 35 V HN 1.588 nan 8.190 nan 0.000 0.441 36 A N 1.447 124.353 122.820 0.143 0.000 2.301 36 A HA 0.818 5.228 4.320 0.149 0.000 0.312 36 A C -0.528 177.013 177.584 -0.071 0.000 1.182 36 A CA -0.607 51.463 52.037 0.055 0.000 0.826 36 A CB 1.159 20.248 19.000 0.150 0.000 1.134 36 A HN 1.354 nan 8.150 nan 0.000 0.501 37 V N 3.229 123.049 119.914 -0.157 0.000 2.378 37 V HA 0.313 4.522 4.120 0.149 0.000 0.288 37 V C 0.181 176.202 176.094 -0.120 0.000 1.016 37 V CA -0.616 61.501 62.300 -0.306 0.000 0.840 37 V CB 1.389 32.926 31.823 -0.476 0.000 0.994 37 V HN 0.915 nan 8.190 nan 0.000 0.431 38 K N 5.479 125.828 120.400 -0.085 0.000 2.248 38 K HA 0.582 4.992 4.320 0.149 0.000 0.281 38 K C -0.943 175.637 176.600 -0.034 0.000 1.054 38 K CA -0.407 55.873 56.287 -0.012 0.000 0.903 38 K CB 0.674 33.159 32.500 -0.025 0.000 1.077 38 K HN 0.630 nan 8.250 nan 0.000 0.474 39 I N 5.122 125.680 120.570 -0.021 0.000 2.330 39 I HA 0.200 4.460 4.170 0.149 0.000 0.289 39 I C -0.880 175.183 176.117 -0.089 0.000 1.001 39 I CA -0.998 60.198 61.300 -0.173 0.000 1.193 39 I CB 1.750 39.661 38.000 -0.149 0.000 1.345 39 I HN 0.236 nan 8.210 nan 0.000 0.461 40 V N 4.844 124.673 119.914 -0.142 0.000 2.376 40 V HA 0.199 4.409 4.120 0.149 0.000 0.287 40 V C -0.341 175.697 176.094 -0.093 0.000 1.015 40 V CA -0.626 61.647 62.300 -0.045 0.000 0.834 40 V CB 1.654 33.485 31.823 0.013 0.000 1.001 40 V HN 0.614 nan 8.190 nan 0.000 0.428 41 D N 4.896 125.252 120.400 -0.074 0.000 2.352 41 D HA 0.227 4.957 4.640 0.149 0.000 0.245 41 D C 1.029 177.309 176.300 -0.032 0.000 1.224 41 D CA -0.008 53.955 54.000 -0.061 0.000 0.879 41 D CB 1.188 41.955 40.800 -0.054 0.000 1.057 41 D HN 0.498 nan 8.370 nan 0.000 0.491 42 M N 2.932 122.518 119.600 -0.023 0.000 2.549 42 M HA -0.076 4.494 4.480 0.149 0.000 0.260 42 M C 2.087 178.383 176.300 -0.006 0.000 1.076 42 M CA 0.847 56.142 55.300 -0.008 0.000 1.090 42 M CB -0.085 32.516 32.600 0.001 0.000 1.418 42 M HN 0.388 nan 8.290 nan 0.000 0.486 43 K N 0.681 121.075 120.400 -0.009 0.000 2.418 43 K HA 0.100 4.510 4.320 0.149 0.000 0.195 43 K C 2.138 178.731 176.600 -0.011 0.000 1.035 43 K CA 1.210 57.492 56.287 -0.007 0.000 1.003 43 K CB -1.302 31.195 32.500 -0.005 0.000 0.793 43 K HN 0.549 nan 8.250 nan 0.000 0.494 44 R N 0.360 120.850 120.500 -0.017 0.000 2.120 44 R HA 0.499 4.929 4.340 0.149 0.000 0.234 44 R C 1.449 177.739 176.300 -0.016 0.000 1.123 44 R CA 1.570 57.657 56.100 -0.021 0.000 0.975 44 R CB -0.806 29.475 30.300 -0.031 0.000 0.866 44 R HN 1.066 nan 8.270 nan 0.000 0.446 45 A N -1.899 120.914 122.820 -0.011 0.000 2.572 45 A HA 0.583 4.992 4.320 0.149 0.000 0.295 45 A C 1.061 178.642 177.584 -0.006 0.000 1.072 45 A CA -0.032 52.000 52.037 -0.008 0.000 0.691 45 A CB 1.606 20.602 19.000 -0.007 0.000 1.291 45 A HN 0.188 nan 8.150 nan 0.000 0.404 46 V N 0.607 120.518 119.914 -0.005 0.000 2.427 46 V HA -0.094 4.116 4.120 0.149 0.000 0.248 46 V C 2.430 178.522 176.094 -0.004 0.000 1.051 46 V CA 3.032 65.330 62.300 -0.004 0.000 1.048 46 V CB -1.010 30.810 31.823 -0.004 0.000 0.666 46 V HN 1.041 nan 8.190 nan 0.000 0.456 47 D N -2.035 118.362 120.400 -0.005 0.000 2.340 47 D HA -0.111 4.618 4.640 0.149 0.000 0.220 47 D C 1.999 178.295 176.300 -0.005 0.000 1.039 47 D CA 0.859 54.855 54.000 -0.006 0.000 0.866 47 D CB -0.525 40.271 40.800 -0.007 0.000 0.913 47 D HN 0.507 nan 8.370 nan 0.000 0.523 48 C N 0.382 119.681 119.300 -0.003 0.000 2.429 48 C HA -0.000 4.549 4.460 0.149 0.000 0.277 48 C C -0.171 174.817 174.990 -0.003 0.000 1.262 48 C CA 1.461 60.479 59.018 -0.001 0.000 1.733 48 C CB -0.665 27.076 27.740 0.002 0.000 2.010 48 C HN 0.391 nan 8.230 nan 0.000 0.483 49 P HA -0.195 nan 4.420 nan 0.000 0.216 49 P C 1.450 178.745 177.300 -0.008 0.000 1.157 49 P CA 2.407 65.507 63.100 -0.001 0.000 0.880 49 P CB -0.374 31.328 31.700 0.003 0.000 0.791 50 E N -1.312 118.881 120.200 -0.011 0.000 2.112 50 E HA -0.156 4.283 4.350 0.149 0.000 0.190 50 E C 1.665 178.249 176.600 -0.026 0.000 0.979 50 E CA 0.843 57.231 56.400 -0.019 0.000 0.814 50 E CB -0.849 28.841 29.700 -0.018 0.000 0.762 50 E HN 0.081 nan 8.360 nan 0.000 0.460 51 N N 1.088 119.775 118.700 -0.021 0.000 2.058 51 N HA -0.151 4.678 4.740 0.149 0.000 0.191 51 N C 1.832 177.321 175.510 -0.035 0.000 1.037 51 N CA 1.160 54.196 53.050 -0.024 0.000 0.848 51 N CB -0.369 38.110 38.487 -0.013 0.000 1.021 51 N HN 0.230 nan 8.380 nan 0.000 0.422 52 I N 1.545 122.097 120.570 -0.030 0.000 2.315 52 I HA -0.203 4.056 4.170 0.149 0.000 0.248 52 I C 2.260 178.331 176.117 -0.077 0.000 1.117 52 I CA 1.127 62.400 61.300 -0.044 0.000 1.404 52 I CB -0.523 37.463 38.000 -0.024 0.000 1.071 52 I HN -0.063 nan 8.210 nan 0.000 0.419 53 K N 0.594 120.955 120.400 -0.065 0.000 2.044 53 K HA -0.268 4.142 4.320 0.149 0.000 0.210 53 K C 2.388 178.927 176.600 -0.101 0.000 1.049 53 K CA 2.162 58.399 56.287 -0.083 0.000 0.927 53 K CB -0.615 31.856 32.500 -0.048 0.000 0.713 53 K HN 0.581 nan 8.250 nan 0.000 0.443 54 K N 0.198 120.551 120.400 -0.079 0.000 2.057 54 K HA -0.182 4.228 4.320 0.149 0.000 0.207 54 K C 2.412 178.950 176.600 -0.103 0.000 1.049 54 K CA 2.100 58.339 56.287 -0.081 0.000 0.931 54 K CB -0.274 32.192 32.500 -0.057 0.000 0.714 54 K HN 0.556 nan 8.250 nan 0.000 0.440 55 E N 0.577 120.717 120.200 -0.100 0.000 2.085 55 E HA -0.209 4.231 4.350 0.149 0.000 0.194 55 E C 1.921 178.384 176.600 -0.228 0.000 0.994 55 E CA 1.423 57.756 56.400 -0.111 0.000 0.801 55 E CB -0.076 29.575 29.700 -0.082 0.000 0.743 55 E HN 0.367 nan 8.360 nan 0.000 0.453 56 I N 0.291 120.699 120.570 -0.270 0.000 2.202 56 I HA -0.321 3.939 4.170 0.149 0.000 0.242 56 I C 2.625 178.489 176.117 -0.422 0.000 1.091 56 I CA 0.644 61.680 61.300 -0.440 0.000 1.368 56 I CB -0.304 37.445 38.000 -0.417 0.000 1.058 56 I HN 0.350 nan 8.210 nan 0.000 0.410 57 C N 0.842 119.991 119.300 -0.250 0.000 2.398 57 C HA -0.203 4.347 4.460 0.149 0.000 0.276 57 C C 2.765 177.638 174.990 -0.195 0.000 1.222 57 C CA 1.011 59.923 59.018 -0.176 0.000 1.746 57 C CB -0.793 26.877 27.740 -0.116 0.000 2.039 57 C HN 0.415 nan 8.230 nan 0.000 0.470 58 I N 0.566 121.012 120.570 -0.208 0.000 2.252 58 I HA -0.184 4.076 4.170 0.149 0.000 0.245 58 I C 2.322 178.230 176.117 -0.348 0.000 1.102 58 I CA 1.316 62.488 61.300 -0.214 0.000 1.385 58 I CB -0.681 37.236 38.000 -0.138 0.000 1.064 58 I HN 0.451 nan 8.210 nan 0.000 0.414 59 N N 1.245 119.650 118.700 -0.492 0.000 2.205 59 N HA -0.190 4.640 4.740 0.149 0.000 0.186 59 N C 1.613 176.847 175.510 -0.460 0.000 1.015 59 N CA 1.257 53.919 53.050 -0.646 0.000 0.862 59 N CB -0.106 37.734 38.487 -1.080 0.000 0.986 59 N HN 0.431 nan 8.380 nan 0.000 0.429 60 K N 0.264 120.436 120.400 -0.382 0.000 2.365 60 K HA 0.046 4.455 4.320 0.149 0.000 0.199 60 K C 1.677 178.267 176.600 -0.016 0.000 1.045 60 K CA 0.564 56.813 56.287 -0.064 0.000 0.962 60 K CB 0.019 32.517 32.500 -0.003 0.000 0.759 60 K HN 0.249 nan 8.250 nan 0.000 0.469 61 M N 0.621 120.175 119.600 -0.077 0.000 2.558 61 M HA 0.060 4.630 4.480 0.149 0.000 0.255 61 M C 0.213 176.526 176.300 0.021 0.000 1.113 61 M CA 0.588 55.869 55.300 -0.032 0.000 1.097 61 M CB 0.171 32.732 32.600 -0.065 0.000 1.426 61 M HN -0.028 nan 8.290 nan 0.000 0.488 62 L N 0.762 121.986 121.223 0.002 0.000 2.295 62 L HA 0.442 4.871 4.340 0.149 0.000 0.285 62 L C -0.353 176.587 176.870 0.116 0.000 1.035 62 L CA -0.656 54.246 54.840 0.102 0.000 0.806 62 L CB 0.998 43.011 42.059 -0.078 0.000 1.214 62 L HN 0.034 nan 8.230 nan 0.000 0.426 63 N N 2.129 120.917 118.700 0.148 0.000 2.793 63 N HA 0.281 5.110 4.740 0.149 0.000 0.251 63 N C -1.513 173.853 175.510 -0.241 0.000 1.308 63 N CA -0.376 52.673 53.050 -0.002 0.000 0.781 63 N CB 0.696 39.214 38.487 0.052 0.000 1.439 63 N HN 0.649 nan 8.380 nan 0.000 0.562 64 H N 1.765 120.590 119.070 -0.409 0.000 3.038 64 H HA 0.169 4.815 4.556 0.150 0.000 0.362 64 H C 0.279 175.468 175.328 -0.233 0.000 1.167 64 H CA -0.376 55.356 56.048 -0.527 0.000 1.197 64 H CB 1.812 30.932 29.762 -1.070 0.000 1.840 64 H HN 0.556 nan 8.280 nan 0.000 0.540 65 E N 2.513 122.370 120.200 -0.573 0.000 2.333 65 E HA -0.149 4.290 4.350 0.149 0.000 0.198 65 E C -0.251 176.311 176.600 -0.063 0.000 1.007 65 E CA 1.167 57.404 56.400 -0.272 0.000 0.845 65 E CB -0.071 29.448 29.700 -0.302 0.000 0.766 65 E HN 0.499 nan 8.360 nan 0.000 0.507 66 N N 0.150 118.938 118.700 0.147 0.000 2.275 66 N HA 0.174 5.004 4.740 0.149 0.000 0.236 66 N C -1.246 174.378 175.510 0.191 0.000 1.154 66 N CA -0.160 53.011 53.050 0.203 0.000 0.866 66 N CB 1.567 40.203 38.487 0.247 0.000 1.093 66 N HN -0.115 nan 8.380 nan 0.000 0.515 67 V N 1.032 121.051 119.914 0.175 0.000 2.588 67 V HA 0.268 4.477 4.120 0.149 0.000 0.304 67 V C 0.230 176.407 176.094 0.138 0.000 1.042 67 V CA -1.035 61.383 62.300 0.198 0.000 0.877 67 V CB 2.232 34.190 31.823 0.224 0.000 0.996 67 V HN -0.162 nan 8.190 nan 0.000 0.425 68 V N 4.637 124.655 119.914 0.173 0.000 2.506 68 V HA -0.034 4.175 4.120 0.149 0.000 0.296 68 V C 0.784 176.909 176.094 0.053 0.000 1.004 68 V CA 0.368 62.731 62.300 0.106 0.000 1.150 68 V CB 0.139 32.042 31.823 0.134 0.000 0.911 68 V HN 0.848 nan 8.190 nan 0.000 0.476 69 K N 4.591 124.956 120.400 -0.057 0.000 2.401 69 K HA 0.152 4.561 4.320 0.149 0.000 0.278 69 K C -0.572 175.855 176.600 -0.287 0.000 1.018 69 K CA -0.353 55.831 56.287 -0.171 0.000 0.981 69 K CB 0.343 32.694 32.500 -0.250 0.000 0.933 69 K HN 0.516 nan 8.250 nan 0.000 0.477 70 F N 5.458 125.226 119.950 -0.303 0.000 2.385 70 F HA 0.234 4.850 4.527 0.149 0.000 0.360 70 F C -0.465 175.239 175.800 -0.161 0.000 1.122 70 F CA -0.576 57.293 58.000 -0.217 0.000 1.090 70 F CB 0.544 39.493 39.000 -0.086 0.000 1.150 70 F HN 0.589 nan 8.300 nan 0.000 0.472 71 Y N 3.942 123.987 120.300 -0.425 0.000 2.448 71 Y HA 0.478 5.119 4.550 0.152 0.000 0.289 71 Y C 1.440 177.004 175.900 -0.560 0.000 1.114 71 Y CA 0.092 57.982 58.100 -0.351 0.000 1.235 71 Y CB -0.277 38.071 38.460 -0.188 0.000 1.045 71 Y HN 0.714 nan 8.280 nan 0.000 0.554 72 G N -1.021 107.193 108.800 -0.976 0.000 2.362 72 G HA2 0.331 4.380 3.960 0.149 0.000 0.288 72 G HA3 0.331 4.380 3.960 0.149 0.000 0.288 72 G C -1.816 172.950 174.900 -0.223 0.000 1.305 72 G CA -0.573 44.145 45.100 -0.637 0.000 0.910 72 G HN 0.454 nan 8.290 nan 0.000 0.518 73 H N -1.446 117.658 119.070 0.057 0.000 3.016 73 H HA 0.887 5.533 4.556 0.150 0.000 0.362 73 H C -0.752 174.719 175.328 0.238 0.000 1.233 73 H CA -1.045 55.171 56.048 0.281 0.000 1.124 73 H CB 2.051 32.043 29.762 0.383 0.000 1.850 73 H HN 0.642 nan 8.280 nan 0.000 0.549 74 R N 1.953 122.592 120.500 0.232 0.000 2.574 74 R HA 0.388 4.817 4.340 0.149 0.000 0.288 74 R C -1.298 175.189 176.300 0.312 0.000 1.004 74 R CA -0.996 55.188 56.100 0.141 0.000 0.895 74 R CB 1.933 32.347 30.300 0.190 0.000 1.191 74 R HN 0.866 nan 8.270 nan 0.000 0.444 75 R N 2.498 123.124 120.500 0.210 0.000 2.407 75 R HA 0.222 4.652 4.340 0.149 0.000 0.303 75 R C -1.114 175.308 176.300 0.202 0.000 0.981 75 R CA -0.453 55.788 56.100 0.235 0.000 0.905 75 R CB 1.187 31.599 30.300 0.186 0.000 1.099 75 R HN 0.721 nan 8.270 nan 0.000 0.459 76 E N 3.562 123.902 120.200 0.235 0.000 2.279 76 E HA 0.390 4.830 4.350 0.149 0.000 0.252 76 E C 0.242 176.924 176.600 0.137 0.000 0.894 76 E CA -0.615 55.890 56.400 0.176 0.000 0.785 76 E CB 1.681 31.499 29.700 0.198 0.000 1.237 76 E HN 0.843 nan 8.360 nan 0.000 0.418 77 G N 4.534 113.391 108.800 0.095 0.000 2.602 77 G HA2 -0.403 3.646 3.960 0.149 0.000 0.310 77 G HA3 -0.403 3.646 3.960 0.149 0.000 0.310 77 G C 0.446 175.385 174.900 0.064 0.000 1.183 77 G CA 0.472 45.615 45.100 0.070 0.000 0.979 77 G HN 0.597 nan 8.290 nan 0.000 0.545 78 N N 1.082 119.811 118.700 0.049 0.000 2.214 78 N HA 0.224 5.053 4.740 0.149 0.000 0.214 78 N C 0.081 175.595 175.510 0.007 0.000 1.132 78 N CA 0.192 53.259 53.050 0.029 0.000 0.856 78 N CB 0.750 39.247 38.487 0.018 0.000 1.020 78 N HN 0.381 nan 8.380 nan 0.000 0.509 79 I N 1.567 122.143 120.570 0.009 0.000 2.336 79 I HA 0.242 4.502 4.170 0.149 0.000 0.292 79 I C 0.373 176.429 176.117 -0.103 0.000 0.991 79 I CA -0.505 60.732 61.300 -0.104 0.000 1.227 79 I CB 1.258 39.159 38.000 -0.166 0.000 1.366 79 I HN -0.228 nan 8.210 nan 0.000 0.466 80 Q N 5.468 125.178 119.800 -0.150 0.000 2.241 80 Q HA 0.386 4.816 4.340 0.149 0.000 0.254 80 Q C -1.446 174.432 176.000 -0.204 0.000 0.917 80 Q CA -0.442 55.346 55.803 -0.025 0.000 0.919 80 Q CB 2.081 30.843 28.738 0.040 0.000 1.237 80 Q HN 0.393 nan 8.270 nan 0.000 0.434 81 Y N 2.293 122.673 120.300 0.134 0.000 2.345 81 Y HA 0.314 4.954 4.550 0.149 0.000 0.331 81 Y C -0.491 175.474 175.900 0.109 0.000 0.959 81 Y CA -0.715 57.408 58.100 0.038 0.000 1.204 81 Y CB 1.082 39.549 38.460 0.011 0.000 1.135 81 Y HN 0.368 nan 8.280 nan 0.000 0.477 82 L N 4.571 125.882 121.223 0.147 0.000 2.272 82 L HA 0.416 4.846 4.340 0.149 0.000 0.289 82 L C -0.889 176.002 176.870 0.035 0.000 1.032 82 L CA -0.340 54.649 54.840 0.248 0.000 0.810 82 L CB 0.165 42.393 42.059 0.283 0.000 1.205 82 L HN 0.399 nan 8.230 nan 0.000 0.422 83 F N 4.775 124.724 119.950 -0.001 0.000 2.404 83 F HA 0.557 5.173 4.527 0.149 0.000 0.358 83 F C 0.096 175.884 175.800 -0.020 0.000 1.120 83 F CA -0.241 57.730 58.000 -0.049 0.000 1.144 83 F CB 0.572 39.489 39.000 -0.138 0.000 1.133 83 F HN 0.196 nan 8.300 nan 0.000 0.495 84 L N 1.789 123.104 121.223 0.154 0.000 2.333 84 L HA 0.416 4.846 4.340 0.149 0.000 0.263 84 L C -0.042 176.866 176.870 0.062 0.000 1.014 84 L CA -1.222 53.620 54.840 0.003 0.000 0.820 84 L CB 1.995 44.097 42.059 0.072 0.000 1.352 84 L HN 0.455 nan 8.230 nan 0.000 0.421 85 E N 1.072 121.187 120.200 -0.142 0.000 2.465 85 E HA -0.105 4.335 4.350 0.149 0.000 0.260 85 E C -1.428 175.309 176.600 0.228 0.000 0.980 85 E CA -0.060 56.402 56.400 0.104 0.000 0.927 85 E CB 0.504 30.201 29.700 -0.003 0.000 0.934 85 E HN 0.366 nan 8.360 nan 0.000 0.459 86 Y N 4.986 125.391 120.300 0.174 0.000 2.359 86 Y HA 0.230 4.871 4.550 0.151 0.000 0.334 86 Y C -0.864 175.094 175.900 0.097 0.000 1.058 86 Y CA -1.299 56.873 58.100 0.121 0.000 1.244 86 Y CB 0.633 39.172 38.460 0.132 0.000 1.187 86 Y HN 0.466 nan 8.280 nan 0.000 0.510 87 C N 6.242 125.294 119.300 -0.414 0.000 2.301 87 C HA 0.202 4.751 4.460 0.149 0.000 0.313 87 C C 1.403 175.993 174.990 -0.665 0.000 1.121 87 C CA -0.047 58.726 59.018 -0.408 0.000 1.507 87 C CB -0.915 26.738 27.740 -0.146 0.000 1.975 87 C HN 0.980 nan 8.230 nan 0.000 0.425 88 S N 1.333 116.554 115.700 -0.798 0.000 2.489 88 S HA -0.041 4.519 4.470 0.149 0.000 0.228 88 S C 1.681 176.169 174.600 -0.185 0.000 0.995 88 S CA 1.117 58.955 58.200 -0.602 0.000 0.934 88 S CB -0.130 62.880 63.200 -0.318 0.000 0.771 88 S HN 0.868 nan 8.310 nan 0.000 0.522 89 G N 0.851 109.565 108.800 -0.144 0.000 2.848 89 G HA2 0.454 4.504 3.960 0.149 0.000 0.208 89 G HA3 0.454 4.504 3.960 0.149 0.000 0.208 89 G C 0.931 175.809 174.900 -0.037 0.000 1.152 89 G CA 0.081 45.150 45.100 -0.052 0.000 0.789 89 G HN 1.100 nan 8.290 nan 0.000 0.531 90 G N 0.026 108.794 108.800 -0.053 0.000 2.598 90 G HA2 -0.227 3.823 3.960 0.149 0.000 0.244 90 G HA3 -0.227 3.823 3.960 0.149 0.000 0.244 90 G C -0.294 174.589 174.900 -0.029 0.000 1.302 90 G CA -0.252 44.839 45.100 -0.015 0.000 0.903 90 G HN 0.482 nan 8.290 nan 0.000 0.575 91 E N -0.154 120.044 120.200 -0.003 0.000 2.331 91 E HA 0.386 4.825 4.350 0.149 0.000 0.272 91 E C 1.401 177.987 176.600 -0.023 0.000 1.036 91 E CA -0.473 55.923 56.400 -0.007 0.000 0.864 91 E CB 1.609 31.334 29.700 0.041 0.000 1.035 91 E HN 0.519 nan 8.360 nan 0.000 0.408 92 L N 3.929 125.093 121.223 -0.098 0.000 2.079 92 L HA -0.196 4.234 4.340 0.149 0.000 0.210 92 L C 1.760 178.589 176.870 -0.070 0.000 1.081 92 L CA 1.623 56.346 54.840 -0.194 0.000 0.752 92 L CB -0.513 41.375 42.059 -0.285 0.000 0.896 92 L HN 0.705 nan 8.230 nan 0.000 0.433 93 F N 0.716 120.596 119.950 -0.116 0.000 2.115 93 F HA -0.316 4.293 4.527 0.137 0.000 0.300 93 F C 1.986 177.756 175.800 -0.050 0.000 1.092 93 F CA 2.270 60.229 58.000 -0.069 0.000 1.245 93 F CB -0.311 38.657 39.000 -0.054 0.000 0.995 93 F HN 0.261 nan 8.300 nan 0.000 0.481 94 D N -0.421 120.074 120.400 0.158 0.000 2.349 94 D HA -0.021 4.709 4.640 0.149 0.000 0.224 94 D C 1.740 178.035 176.300 -0.009 0.000 1.029 94 D CA 0.341 54.393 54.000 0.086 0.000 0.879 94 D CB -0.126 40.748 40.800 0.124 0.000 0.906 94 D HN 0.330 nan 8.370 nan 0.000 0.528 95 R N 0.111 120.584 120.500 -0.045 0.000 2.334 95 R HA 0.246 4.676 4.340 0.149 0.000 0.216 95 R C 0.629 176.898 176.300 -0.052 0.000 0.905 95 R CA -0.153 55.932 56.100 -0.025 0.000 1.064 95 R CB 0.561 30.865 30.300 0.007 0.000 1.046 95 R HN 0.204 nan 8.270 nan 0.000 0.508 96 I N 2.102 122.588 120.570 -0.140 0.000 2.297 96 I HA 0.117 4.376 4.170 0.149 0.000 0.291 96 I C 0.505 176.513 176.117 -0.183 0.000 1.033 96 I CA -0.405 60.793 61.300 -0.170 0.000 1.253 96 I CB 1.014 38.856 38.000 -0.263 0.000 1.396 96 I HN -0.086 nan 8.210 nan 0.000 0.476 97 E N 8.866 128.995 120.200 -0.118 0.000 2.290 97 E HA 0.239 4.679 4.350 0.149 0.000 0.277 97 E C -2.290 174.236 176.600 -0.124 0.000 1.035 97 E CA -1.844 54.494 56.400 -0.103 0.000 0.873 97 E CB 0.868 30.530 29.700 -0.064 0.000 1.029 97 E HN 0.244 nan 8.360 nan 0.000 0.419 98 P HA -0.085 nan 4.420 nan 0.000 0.262 98 P C -0.571 176.667 177.300 -0.103 0.000 1.182 98 P CA 0.590 63.617 63.100 -0.121 0.000 0.761 98 P CB 0.382 32.028 31.700 -0.090 0.000 0.795 99 D N 1.155 121.483 120.400 -0.120 0.000 2.978 99 D HA -0.190 4.540 4.640 0.149 0.000 0.205 99 D C 0.757 176.994 176.300 -0.106 0.000 1.093 99 D CA 1.049 54.981 54.000 -0.114 0.000 1.006 99 D CB -0.347 40.400 40.800 -0.089 0.000 1.116 99 D HN 0.310 nan 8.370 nan 0.000 0.419 100 I N -1.230 119.280 120.570 -0.101 0.000 3.570 100 I HA 0.208 4.467 4.170 0.149 0.000 0.270 100 I C 2.056 178.118 176.117 -0.091 0.000 1.162 100 I CA 1.716 62.966 61.300 -0.084 0.000 1.413 100 I CB -0.133 37.830 38.000 -0.062 0.000 1.437 100 I HN 0.282 nan 8.210 nan 0.000 0.457 101 G N 2.820 111.561 108.800 -0.098 0.000 2.754 101 G HA2 -0.207 3.843 3.960 0.149 0.000 0.241 101 G HA3 -0.207 3.843 3.960 0.149 0.000 0.241 101 G C -0.064 174.807 174.900 -0.048 0.000 1.281 101 G CA 0.256 45.302 45.100 -0.090 0.000 0.971 101 G HN 0.435 nan 8.290 nan 0.000 0.569 102 M N -1.705 117.883 119.600 -0.020 0.000 2.833 102 M HA 0.672 5.241 4.480 0.149 0.000 0.270 102 M C -3.251 173.056 176.300 0.011 0.000 1.209 102 M CA -1.668 53.639 55.300 0.012 0.000 0.826 102 M CB 1.435 34.074 32.600 0.066 0.000 1.657 102 M HN 0.353 nan 8.290 nan 0.000 0.492 103 P HA 0.072 nan 4.420 nan 0.000 0.265 103 P C -0.045 177.268 177.300 0.021 0.000 1.193 103 P CA 0.266 63.370 63.100 0.006 0.000 0.765 103 P CB 0.541 32.236 31.700 -0.008 0.000 0.823 104 E N 4.546 124.771 120.200 0.043 0.000 2.130 104 E HA -0.201 4.239 4.350 0.149 0.000 0.196 104 E C -0.845 175.823 176.600 0.113 0.000 0.998 104 E CA 1.588 58.056 56.400 0.113 0.000 0.806 104 E CB -0.984 28.805 29.700 0.148 0.000 0.738 104 E HN 0.407 nan 8.360 nan 0.000 0.459 105 P HA -0.108 nan 4.420 nan 0.000 0.217 105 P C 0.565 177.774 177.300 -0.152 0.000 1.150 105 P CA 1.318 64.374 63.100 -0.074 0.000 0.832 105 P CB 0.009 31.666 31.700 -0.072 0.000 0.787 106 D N -0.459 119.853 120.400 -0.146 0.000 2.117 106 D HA -0.124 4.605 4.640 0.149 0.000 0.197 106 D C 2.018 178.141 176.300 -0.295 0.000 0.987 106 D CA 1.604 55.426 54.000 -0.295 0.000 0.829 106 D CB -0.866 39.823 40.800 -0.186 0.000 0.961 106 D HN 0.061 nan 8.370 nan 0.000 0.460 107 A N 0.674 123.491 122.820 -0.005 0.000 1.898 107 A HA -0.216 4.194 4.320 0.149 0.000 0.216 107 A C 2.127 179.811 177.584 0.167 0.000 1.181 107 A CA 1.529 53.672 52.037 0.176 0.000 0.620 107 A CB -0.623 18.488 19.000 0.184 0.000 0.819 107 A HN 0.205 nan 8.150 nan 0.000 0.442 108 Q N -0.452 119.363 119.800 0.024 0.000 2.050 108 Q HA -0.235 4.195 4.340 0.149 0.000 0.202 108 Q C 2.382 178.023 176.000 -0.598 0.000 0.980 108 Q CA 1.836 57.419 55.803 -0.367 0.000 0.840 108 Q CB -0.178 28.116 28.738 -0.741 0.000 0.898 108 Q HN 0.703 nan 8.270 nan 0.000 0.424 109 R N -0.662 119.570 120.500 -0.446 0.000 2.073 109 R HA -0.157 4.272 4.340 0.149 0.000 0.234 109 R C 2.070 178.292 176.300 -0.130 0.000 1.134 109 R CA 1.651 57.545 56.100 -0.344 0.000 0.952 109 R CB -0.285 29.802 30.300 -0.356 0.000 0.850 109 R HN 0.209 nan 8.270 nan 0.000 0.433 110 F N -0.129 119.811 119.950 -0.016 0.000 2.171 110 F HA -0.126 4.488 4.527 0.144 0.000 0.300 110 F C 2.060 177.913 175.800 0.089 0.000 1.090 110 F CA 0.870 58.895 58.000 0.041 0.000 1.293 110 F CB -0.860 38.174 39.000 0.056 0.000 1.013 110 F HN 0.035 nan 8.300 nan 0.000 0.486 111 F N 0.177 120.219 119.950 0.153 0.000 2.186 111 F HA -0.155 4.404 4.527 0.052 0.000 0.299 111 F C 2.593 178.513 175.800 0.200 0.000 1.090 111 F CA 1.642 59.739 58.000 0.161 0.000 1.307 111 F CB -0.729 38.397 39.000 0.209 0.000 1.019 111 F HN 0.057 nan 8.300 nan 0.000 0.489 112 H N -0.768 118.340 119.070 0.063 0.000 2.319 112 H HA -0.200 4.446 4.556 0.151 0.000 0.299 112 H C 2.187 177.528 175.328 0.021 0.000 1.092 112 H CA 1.581 57.609 56.048 -0.034 0.000 1.302 112 H CB -0.145 29.524 29.762 -0.156 0.000 1.373 112 H HN 0.386 nan 8.280 nan 0.000 0.497 113 Q N 0.073 119.977 119.800 0.173 0.000 2.123 113 Q HA -0.116 4.313 4.340 0.149 0.000 0.199 113 Q C 2.328 178.373 176.000 0.074 0.000 0.966 113 Q CA 0.774 56.658 55.803 0.135 0.000 0.845 113 Q CB -0.008 28.826 28.738 0.159 0.000 0.907 113 Q HN 0.293 nan 8.270 nan 0.000 0.439 114 L N 0.369 121.602 121.223 0.016 0.000 2.017 114 L HA -0.194 4.236 4.340 0.149 0.000 0.208 114 L C 2.083 178.868 176.870 -0.142 0.000 1.073 114 L CA 1.766 56.559 54.840 -0.079 0.000 0.745 114 L CB -0.408 41.578 42.059 -0.122 0.000 0.894 114 L HN 0.220 nan 8.230 nan 0.000 0.432 115 M N -0.556 118.922 119.600 -0.203 0.000 2.117 115 M HA -0.152 4.418 4.480 0.149 0.000 0.262 115 M C 2.442 178.711 176.300 -0.052 0.000 1.065 115 M CA 1.799 57.005 55.300 -0.157 0.000 1.114 115 M CB -1.730 30.816 32.600 -0.090 0.000 1.361 115 M HN 0.456 nan 8.290 nan 0.000 0.408 116 A N 0.398 123.234 122.820 0.027 0.000 1.892 116 A HA -0.097 4.313 4.320 0.149 0.000 0.218 116 A C 2.450 179.995 177.584 -0.064 0.000 1.188 116 A CA 2.263 54.339 52.037 0.065 0.000 0.631 116 A CB -1.549 17.560 19.000 0.183 0.000 0.822 116 A HN 0.521 nan 8.150 nan 0.000 0.447 117 G N -0.855 107.918 108.800 -0.046 0.000 2.421 117 G HA2 -0.111 3.939 3.960 0.149 0.000 0.216 117 G HA3 -0.111 3.939 3.960 0.149 0.000 0.216 117 G C 1.506 176.350 174.900 -0.093 0.000 1.171 117 G CA 1.327 46.368 45.100 -0.097 0.000 0.775 117 G HN 0.356 nan 8.290 nan 0.000 0.543 118 V N 0.352 120.183 119.914 -0.138 0.000 2.379 118 V HA -0.119 4.091 4.120 0.149 0.000 0.245 118 V C 3.002 178.905 176.094 -0.319 0.000 1.044 118 V CA 1.162 63.299 62.300 -0.272 0.000 1.036 118 V CB -0.168 31.463 31.823 -0.320 0.000 0.664 118 V HN 0.231 nan 8.190 nan 0.000 0.453 119 V N -0.418 119.401 119.914 -0.158 0.000 2.287 119 V HA -0.335 3.875 4.120 0.149 0.000 0.248 119 V C 2.241 178.326 176.094 -0.015 0.000 1.053 119 V CA 2.704 64.975 62.300 -0.048 0.000 1.027 119 V CB -0.806 31.018 31.823 0.001 0.000 0.646 119 V HN 0.688 nan 8.190 nan 0.000 0.447 120 Y N 0.515 120.701 120.300 -0.190 0.000 2.097 120 Y HA -0.248 4.389 4.550 0.145 0.000 0.282 120 Y C 2.226 178.091 175.900 -0.058 0.000 1.152 120 Y CA 1.827 59.810 58.100 -0.195 0.000 1.136 120 Y CB -0.441 37.685 38.460 -0.556 0.000 0.975 120 Y HN 0.142 nan 8.280 nan 0.000 0.498 121 L N -0.618 120.508 121.223 -0.160 0.000 1.989 121 L HA -0.312 4.118 4.340 0.149 0.000 0.211 121 L C 2.543 179.462 176.870 0.082 0.000 1.071 121 L CA 2.080 56.871 54.840 -0.082 0.000 0.749 121 L CB -1.001 41.149 42.059 0.152 0.000 0.890 121 L HN 0.386 nan 8.230 nan 0.000 0.431 122 H N -0.904 118.225 119.070 0.098 0.000 2.387 122 H HA -0.131 4.513 4.556 0.147 0.000 0.299 122 H C 2.281 177.663 175.328 0.090 0.000 1.099 122 H CA 0.498 56.704 56.048 0.264 0.000 1.315 122 H CB -0.141 29.769 29.762 0.247 0.000 1.380 122 H HN 0.442 nan 8.280 nan 0.000 0.513 123 G N 1.498 110.346 108.800 0.081 0.000 2.442 123 G HA2 -0.218 3.832 3.960 0.149 0.000 0.219 123 G HA3 -0.218 3.832 3.960 0.149 0.000 0.219 123 G C 1.549 176.369 174.900 -0.134 0.000 1.141 123 G CA 1.100 46.181 45.100 -0.032 0.000 0.763 123 G HN 0.571 nan 8.290 nan 0.000 0.554 124 I N -2.918 117.510 120.570 -0.237 0.000 3.861 124 I HA 0.530 4.790 4.170 0.149 0.000 0.329 124 I C 1.349 177.335 176.117 -0.218 0.000 1.321 124 I CA 0.309 61.464 61.300 -0.242 0.000 1.126 124 I CB 0.095 37.897 38.000 -0.329 0.000 1.018 124 I HN 0.165 nan 8.210 nan 0.000 0.407 125 G N 1.970 110.610 108.800 -0.267 0.000 2.137 125 G HA2 -0.170 3.880 3.960 0.149 0.000 0.237 125 G HA3 -0.170 3.880 3.960 0.149 0.000 0.237 125 G C -0.126 174.522 174.900 -0.419 0.000 1.002 125 G CA -0.025 44.703 45.100 -0.620 0.000 0.702 125 G HN 0.339 nan 8.290 nan 0.000 0.515 126 I N 0.898 121.496 120.570 0.048 0.000 2.377 126 I HA 0.573 4.832 4.170 0.149 0.000 0.293 126 I C 0.491 176.963 176.117 0.592 0.000 0.987 126 I CA -0.539 60.923 61.300 0.270 0.000 1.185 126 I CB 1.449 39.541 38.000 0.155 0.000 1.341 126 I HN 0.089 nan 8.210 nan 0.000 0.455 127 T N 4.482 119.361 114.554 0.541 0.000 2.797 127 T HA 0.241 4.681 4.350 0.149 0.000 0.279 127 T C 1.038 175.929 174.700 0.319 0.000 0.991 127 T CA -0.253 62.090 62.100 0.405 0.000 0.979 127 T CB 0.682 69.651 68.868 0.168 0.000 0.943 127 T HN 0.603 nan 8.240 nan 0.000 0.444 128 H N 4.805 124.000 119.070 0.208 0.000 2.333 128 H HA 0.075 4.726 4.556 0.159 0.000 0.302 128 H C 1.168 176.514 175.328 0.031 0.000 1.075 128 H CA 1.933 58.028 56.048 0.078 0.000 1.348 128 H CB 0.197 29.936 29.762 -0.039 0.000 1.393 128 H HN 0.826 nan 8.280 nan 0.000 0.509 129 R N -0.527 120.087 120.500 0.190 0.000 3.840 129 R HA -0.163 4.266 4.340 0.149 0.000 0.464 129 R C -0.613 175.755 176.300 0.113 0.000 0.986 129 R CA 1.090 57.260 56.100 0.117 0.000 1.305 129 R CB -1.658 28.676 30.300 0.058 0.000 1.950 129 R HN 0.346 nan 8.270 nan 0.000 0.526 130 D N 0.364 120.911 120.400 0.246 0.000 3.216 130 D HA 0.273 5.003 4.640 0.149 0.000 0.348 130 D C -0.415 175.981 176.300 0.160 0.000 1.407 130 D CA -0.252 53.843 54.000 0.158 0.000 0.744 130 D CB 0.282 41.098 40.800 0.027 0.000 1.264 130 D HN 0.154 nan 8.370 nan 0.000 0.543 131 I N 2.200 122.808 120.570 0.063 0.000 2.517 131 I HA 0.155 4.415 4.170 0.149 0.000 0.285 131 I C 0.523 176.472 176.117 -0.280 0.000 1.106 131 I CA 0.499 61.684 61.300 -0.191 0.000 1.402 131 I CB 0.276 38.194 38.000 -0.136 0.000 1.399 131 I HN 0.082 nan 8.210 nan 0.000 0.535 132 K N 5.219 125.387 120.400 -0.386 0.000 2.642 132 K HA 0.412 4.821 4.320 0.149 0.000 0.290 132 K C -2.917 173.494 176.600 -0.316 0.000 1.006 132 K CA -1.395 54.503 56.287 -0.648 0.000 0.869 132 K CB 1.136 32.955 32.500 -1.134 0.000 1.499 132 K HN -0.088 nan 8.250 nan 0.000 0.403 133 P HA -0.122 nan 4.420 nan 0.000 0.220 133 P C 0.273 177.582 177.300 0.016 0.000 1.148 133 P CA 1.248 64.339 63.100 -0.015 0.000 0.803 133 P CB 0.149 31.920 31.700 0.119 0.000 0.782 134 E N -0.862 119.331 120.200 -0.011 0.000 2.209 134 E HA -0.130 4.309 4.350 0.149 0.000 0.196 134 E C 1.024 177.563 176.600 -0.101 0.000 0.993 134 E CA 0.921 57.264 56.400 -0.094 0.000 0.819 134 E CB -0.620 28.969 29.700 -0.186 0.000 0.745 134 E HN 0.230 nan 8.360 nan 0.000 0.477 135 N N -0.171 118.451 118.700 -0.130 0.000 2.238 135 N HA 0.159 4.989 4.740 0.149 0.000 0.222 135 N C -0.895 174.513 175.510 -0.170 0.000 1.133 135 N CA 0.118 53.085 53.050 -0.139 0.000 0.854 135 N CB 0.658 39.065 38.487 -0.132 0.000 1.041 135 N HN 0.077 nan 8.380 nan 0.000 0.510 136 L N 1.311 122.448 121.223 -0.143 0.000 2.345 136 L HA 0.487 4.917 4.340 0.149 0.000 0.274 136 L C -0.394 176.403 176.870 -0.122 0.000 0.999 136 L CA -0.378 54.376 54.840 -0.143 0.000 0.849 136 L CB 1.661 43.623 42.059 -0.162 0.000 1.220 136 L HN -0.244 nan 8.230 nan 0.000 0.422 137 L N 3.777 124.944 121.223 -0.093 0.000 2.358 137 L HA 0.641 5.070 4.340 0.149 0.000 0.268 137 L C -0.495 176.325 176.870 -0.084 0.000 1.032 137 L CA -0.830 53.963 54.840 -0.078 0.000 0.805 137 L CB 1.976 44.007 42.059 -0.047 0.000 1.253 137 L HN 0.440 nan 8.230 nan 0.000 0.452 138 L N 0.889 122.063 121.223 -0.081 0.000 2.365 138 L HA 0.372 4.802 4.340 0.149 0.000 0.273 138 L C -0.572 176.262 176.870 -0.061 0.000 1.000 138 L CA -0.895 53.913 54.840 -0.054 0.000 0.819 138 L CB 1.930 43.960 42.059 -0.048 0.000 1.284 138 L HN 0.628 nan 8.230 nan 0.000 0.418 139 D N 1.571 121.952 120.400 -0.032 0.000 2.469 139 D HA -0.006 4.724 4.640 0.149 0.000 0.278 139 D C 0.898 177.175 176.300 -0.038 0.000 1.231 139 D CA -0.346 53.618 54.000 -0.058 0.000 1.075 139 D CB 0.458 41.243 40.800 -0.026 0.000 1.121 139 D HN 0.592 nan 8.370 nan 0.000 0.571 140 E N -0.113 120.066 120.200 -0.035 0.000 2.347 140 E HA -0.183 4.257 4.350 0.149 0.000 0.196 140 E C 0.994 177.602 176.600 0.014 0.000 1.008 140 E CA 0.722 57.116 56.400 -0.010 0.000 0.852 140 E CB -0.285 29.417 29.700 0.002 0.000 0.783 140 E HN 0.492 nan 8.360 nan 0.000 0.505 141 R N 0.763 121.276 120.500 0.020 0.000 2.552 141 R HA 0.072 4.501 4.340 0.149 0.000 0.314 141 R C -0.485 175.847 176.300 0.053 0.000 1.041 141 R CA 0.180 56.297 56.100 0.029 0.000 1.076 141 R CB 0.222 30.535 30.300 0.021 0.000 1.290 141 R HN -0.064 nan 8.270 nan 0.000 0.563 142 D N 0.520 120.966 120.400 0.077 0.000 2.911 142 D HA -0.184 4.545 4.640 0.149 0.000 0.227 142 D C -0.963 175.467 176.300 0.217 0.000 1.164 142 D CA 1.078 55.179 54.000 0.168 0.000 0.782 142 D CB -1.498 39.428 40.800 0.210 0.000 1.094 142 D HN 0.399 nan 8.370 nan 0.000 0.425 143 N N 0.194 118.967 118.700 0.121 0.000 2.520 143 N HA 0.342 5.171 4.740 0.149 0.000 0.273 143 N C 0.346 175.919 175.510 0.105 0.000 1.155 143 N CA -0.432 52.687 53.050 0.116 0.000 0.967 143 N CB 1.198 39.721 38.487 0.059 0.000 1.092 143 N HN 0.242 nan 8.380 nan 0.000 0.457 144 L N 2.093 123.394 121.223 0.129 0.000 2.350 144 L HA 0.373 4.802 4.340 0.149 0.000 0.275 144 L C -0.722 176.172 176.870 0.040 0.000 1.099 144 L CA -0.311 54.563 54.840 0.056 0.000 0.808 144 L CB 0.373 42.474 42.059 0.070 0.000 1.149 144 L HN 0.425 nan 8.230 nan 0.000 0.442 145 K N 6.854 127.258 120.400 0.006 0.000 2.507 145 K HA 0.423 4.832 4.320 0.149 0.000 0.251 145 K C -1.041 175.561 176.600 0.003 0.000 0.943 145 K CA -0.537 55.767 56.287 0.029 0.000 0.794 145 K CB 2.255 34.773 32.500 0.031 0.000 1.188 145 K HN 0.598 nan 8.250 nan 0.000 0.428 146 I N 1.674 122.262 120.570 0.029 0.000 2.496 146 I HA 0.022 4.281 4.170 0.149 0.000 0.285 146 I C 0.672 176.793 176.117 0.006 0.000 1.080 146 I CA 0.255 61.523 61.300 -0.054 0.000 1.404 146 I CB 0.988 38.959 38.000 -0.049 0.000 1.403 146 I HN 0.476 nan 8.210 nan 0.000 0.539 147 S N 5.201 120.826 115.700 -0.125 0.000 2.542 147 S HA 0.396 4.955 4.470 0.149 0.000 0.293 147 S C -0.836 173.672 174.600 -0.153 0.000 1.089 147 S CA -0.418 57.743 58.200 -0.064 0.000 0.961 147 S CB 1.057 64.231 63.200 -0.043 0.000 1.062 147 S HN 0.771 nan 8.310 nan 0.000 0.483 148 D N 1.832 122.146 120.400 -0.143 0.000 4.535 148 D HA -0.162 4.567 4.640 0.149 0.000 0.236 148 D C -0.947 175.077 176.300 -0.459 0.000 1.142 148 D CA 0.404 54.285 54.000 -0.198 0.000 1.102 148 D CB -1.152 39.537 40.800 -0.184 0.000 0.703 148 D HN 0.510 nan 8.370 nan 0.000 0.331 149 F N 1.228 121.098 119.950 -0.133 0.000 2.730 149 F HA 0.352 4.973 4.527 0.158 0.000 0.295 149 F C 2.169 177.853 175.800 -0.192 0.000 1.143 149 F CA 0.182 58.070 58.000 -0.187 0.000 1.367 149 F CB 0.745 39.680 39.000 -0.109 0.000 0.970 149 F HN 0.390 nan 8.300 nan 0.000 0.514 150 G N -0.071 108.655 108.800 -0.123 0.000 2.443 150 G HA2 -0.141 3.909 3.960 0.149 0.000 0.219 150 G HA3 -0.141 3.909 3.960 0.149 0.000 0.219 150 G C 1.389 176.231 174.900 -0.098 0.000 1.131 150 G CA 0.581 45.620 45.100 -0.101 0.000 0.775 150 G HN 0.416 nan 8.290 nan 0.000 0.547 151 L N 0.316 121.442 121.223 -0.161 0.000 2.693 151 L HA 0.417 4.847 4.340 0.149 0.000 0.235 151 L C 1.516 178.329 176.870 -0.095 0.000 1.127 151 L CA -0.508 54.261 54.840 -0.118 0.000 0.914 151 L CB 0.324 42.309 42.059 -0.123 0.000 1.193 151 L HN 0.195 nan 8.230 nan 0.000 0.502 152 A N -0.166 122.600 122.820 -0.090 0.000 2.366 152 A HA 0.518 4.928 4.320 0.149 0.000 0.249 152 A C 0.154 177.774 177.584 0.060 0.000 1.084 152 A CA 0.390 52.442 52.037 0.025 0.000 0.794 152 A CB 0.732 19.857 19.000 0.208 0.000 1.034 152 A HN 0.101 nan 8.150 nan 0.000 0.491 153 T N -0.505 114.114 114.554 0.108 0.000 2.840 153 T HA 0.419 4.859 4.350 0.149 0.000 0.317 153 T C -1.199 173.579 174.700 0.131 0.000 1.401 153 T CA -0.427 61.724 62.100 0.086 0.000 1.028 153 T CB 1.035 69.940 68.868 0.062 0.000 1.317 153 T HN 0.706 nan 8.240 nan 0.000 0.495 154 V N 5.107 125.061 119.914 0.067 0.000 2.470 154 V HA 0.260 4.469 4.120 0.149 0.000 0.276 154 V C 0.869 177.020 176.094 0.096 0.000 1.040 154 V CA 0.222 62.548 62.300 0.042 0.000 1.008 154 V CB 0.001 31.809 31.823 -0.025 0.000 0.990 154 V HN 0.839 nan 8.190 nan 0.000 0.477 155 F N 3.125 123.092 119.950 0.028 0.000 2.720 155 F HA 0.505 5.126 4.527 0.157 0.000 0.301 155 F C 0.720 176.538 175.800 0.029 0.000 1.103 155 F CA -0.368 57.641 58.000 0.014 0.000 1.291 155 F CB 0.264 39.267 39.000 0.004 0.000 1.086 155 F HN 0.327 nan 8.300 nan 0.000 0.592 156 R N 0.581 120.760 120.500 -0.535 0.000 2.533 156 R HA 0.393 4.822 4.340 0.149 0.000 0.288 156 R C -2.499 173.725 176.300 -0.127 0.000 1.039 156 R CA -0.643 55.251 56.100 -0.344 0.000 0.909 156 R CB 1.863 31.840 30.300 -0.537 0.000 1.195 156 R HN 0.237 nan 8.270 nan 0.000 0.438 157 Y N 3.884 124.084 120.300 -0.165 0.000 2.441 157 Y HA 0.208 4.847 4.550 0.148 0.000 0.334 157 Y C -0.555 175.295 175.900 -0.083 0.000 1.061 157 Y CA -0.723 57.306 58.100 -0.119 0.000 1.032 157 Y CB 1.577 39.982 38.460 -0.093 0.000 1.266 157 Y HN 0.827 nan 8.280 nan 0.000 0.441 158 N N 4.681 123.103 118.700 -0.463 0.000 2.727 158 N HA -0.345 4.485 4.740 0.149 0.000 0.249 158 N C 0.166 175.601 175.510 -0.125 0.000 1.048 158 N CA 1.563 54.454 53.050 -0.265 0.000 0.714 158 N CB -1.068 37.333 38.487 -0.142 0.000 0.959 158 N HN 0.932 nan 8.380 nan 0.000 0.544 159 N N -1.494 117.129 118.700 -0.129 0.000 2.753 159 N HA -0.257 4.573 4.740 0.149 0.000 0.251 159 N C -1.231 174.258 175.510 -0.035 0.000 1.097 159 N CA 0.845 53.849 53.050 -0.077 0.000 0.786 159 N CB -0.187 38.262 38.487 -0.062 0.000 1.137 159 N HN 0.264 nan 8.380 nan 0.000 0.566 160 R N 1.635 122.123 120.500 -0.021 0.000 2.480 160 R HA 0.236 4.666 4.340 0.149 0.000 0.306 160 R C -0.494 175.823 176.300 0.028 0.000 0.958 160 R CA -0.428 55.680 56.100 0.014 0.000 0.861 160 R CB 1.402 31.717 30.300 0.025 0.000 1.171 160 R HN 0.291 nan 8.270 nan 0.000 0.445 161 E N 2.884 123.119 120.200 0.058 0.000 2.316 161 E HA 0.102 4.541 4.350 0.149 0.000 0.275 161 E C -0.505 176.147 176.600 0.087 0.000 1.029 161 E CA -0.284 56.183 56.400 0.111 0.000 0.871 161 E CB 0.817 30.632 29.700 0.192 0.000 1.022 161 E HN 0.190 nan 8.360 nan 0.000 0.418 162 R N 4.291 124.849 120.500 0.097 0.000 2.265 162 R HA 0.291 4.720 4.340 0.149 0.000 0.319 162 R C -0.328 175.984 176.300 0.019 0.000 1.006 162 R CA -0.558 55.567 56.100 0.041 0.000 0.880 162 R CB 0.761 31.080 30.300 0.033 0.000 1.077 162 R HN 0.507 nan 8.270 nan 0.000 0.454 163 L N 4.817 125.992 121.223 -0.082 0.000 2.426 163 L HA 0.235 4.665 4.340 0.149 0.000 0.271 163 L C 0.250 176.966 176.870 -0.257 0.000 1.169 163 L CA -0.108 54.609 54.840 -0.205 0.000 0.836 163 L CB 0.319 42.211 42.059 -0.278 0.000 1.112 163 L HN 0.366 nan 8.230 nan 0.000 0.465 164 L N 2.952 123.926 121.223 -0.415 0.000 2.375 164 L HA 0.394 4.823 4.340 0.149 0.000 0.268 164 L C 0.817 177.078 176.870 -1.015 0.000 1.058 164 L CA -0.418 54.104 54.840 -0.530 0.000 0.803 164 L CB 1.140 42.999 42.059 -0.334 0.000 1.212 164 L HN 0.782 nan 8.230 nan 0.000 0.451 165 N N -0.000 118.330 118.700 -0.617 0.000 2.008 165 N HA -0.022 4.808 4.740 0.149 0.000 0.228 165 N C 0.114 175.601 175.510 -0.037 0.000 1.375 165 N CA -0.410 52.379 53.050 -0.436 0.000 0.856 165 N CB 0.808 39.150 38.487 -0.242 0.000 1.096 165 N HN 0.475 nan 8.380 nan 0.000 0.489 166 K N 1.939 122.346 120.400 0.012 0.000 2.412 166 K HA 0.152 4.562 4.320 0.149 0.000 0.284 166 K C -0.252 176.472 176.600 0.207 0.000 1.046 166 K CA -0.131 56.210 56.287 0.090 0.000 0.999 166 K CB 0.648 33.177 32.500 0.049 0.000 0.941 166 K HN 0.090 nan 8.250 nan 0.000 0.474 167 M N 5.752 125.436 119.600 0.141 0.000 2.194 167 M HA 0.134 4.704 4.480 0.149 0.000 0.347 167 M C -0.444 175.890 176.300 0.057 0.000 1.439 167 M CA -0.375 54.983 55.300 0.097 0.000 1.131 167 M CB 0.001 32.631 32.600 0.050 0.000 1.733 167 M HN 0.820 nan 8.290 nan 0.000 0.467 168 C N 1.031 120.359 119.300 0.047 0.000 3.306 168 C HA 1.012 5.562 4.460 0.149 0.000 0.335 168 C C 0.154 175.161 174.990 0.028 0.000 1.382 168 C CA 0.038 59.076 59.018 0.034 0.000 1.254 168 C CB 1.008 28.770 27.740 0.037 0.000 1.555 168 C HN 1.148 nan 8.230 nan 0.000 0.463 169 G N 0.587 109.405 108.800 0.031 0.000 2.341 169 G HA2 0.420 4.470 3.960 0.149 0.000 0.196 169 G HA3 0.420 4.470 3.960 0.149 0.000 0.196 169 G C -0.738 174.201 174.900 0.065 0.000 1.231 169 G CA 0.076 45.206 45.100 0.050 0.000 1.155 169 G HN 1.768 nan 8.290 nan 0.000 0.529 170 T N 1.168 115.793 114.554 0.119 0.000 3.011 170 T HA 0.524 4.964 4.350 0.149 0.000 0.303 170 T C 1.566 176.389 174.700 0.206 0.000 0.997 170 T CA -0.236 61.963 62.100 0.166 0.000 1.007 170 T CB 1.680 70.678 68.868 0.216 0.000 1.017 170 T HN 0.626 nan 8.240 nan 0.000 0.443 171 L N 3.458 124.757 121.223 0.126 0.000 2.021 171 L HA -0.105 4.325 4.340 0.149 0.000 0.215 171 L C -0.369 176.568 176.870 0.110 0.000 1.074 171 L CA 1.783 56.674 54.840 0.086 0.000 0.760 171 L CB -0.944 41.145 42.059 0.050 0.000 0.889 171 L HN 0.481 nan 8.230 nan 0.000 0.433 172 P HA -0.170 nan 4.420 nan 0.000 0.222 172 P C 0.843 178.055 177.300 -0.147 0.000 1.147 172 P CA 1.538 64.597 63.100 -0.069 0.000 0.790 172 P CB -0.066 31.458 31.700 -0.294 0.000 0.780 173 Y N -1.536 118.866 120.300 0.169 0.000 2.500 173 Y HA 0.149 4.701 4.550 0.004 0.000 0.270 173 Y C 1.447 177.539 175.900 0.319 0.000 1.134 173 Y CA -0.256 57.977 58.100 0.221 0.000 1.293 173 Y CB -0.167 38.374 38.460 0.134 0.000 1.063 173 Y HN -0.259 nan 8.280 nan 0.000 0.534 174 V N 1.213 121.304 119.914 0.294 0.000 2.649 174 V HA 0.586 4.795 4.120 0.149 0.000 0.292 174 V C 0.330 176.282 176.094 -0.237 0.000 1.055 174 V CA -1.015 61.328 62.300 0.072 0.000 1.023 174 V CB 0.746 32.556 31.823 -0.022 0.000 0.992 174 V HN 0.225 nan 8.190 nan 0.000 0.480 175 A N 8.327 130.832 122.820 -0.524 0.000 2.407 175 A HA 0.481 4.891 4.320 0.149 0.000 0.248 175 A C -1.219 175.824 177.584 -0.902 0.000 1.082 175 A CA -0.894 50.444 52.037 -1.166 0.000 0.785 175 A CB 0.083 18.671 19.000 -0.686 0.000 1.020 175 A HN 0.770 nan 8.150 nan 0.000 0.489 176 P HA -0.189 nan 4.420 nan 0.000 0.220 176 P C 1.012 178.046 177.300 -0.442 0.000 1.148 176 P CA 1.415 64.115 63.100 -0.667 0.000 0.803 176 P CB 0.083 31.425 31.700 -0.596 0.000 0.782 177 E N 0.419 120.363 120.200 -0.426 0.000 2.204 177 E HA -0.141 4.298 4.350 0.149 0.000 0.195 177 E C 1.861 178.217 176.600 -0.406 0.000 0.990 177 E CA 0.869 57.089 56.400 -0.300 0.000 0.821 177 E CB -1.227 28.358 29.700 -0.192 0.000 0.750 177 E HN 0.212 nan 8.360 nan 0.000 0.477 178 L N 0.675 121.511 121.223 -0.646 0.000 2.201 178 L HA -0.075 4.355 4.340 0.149 0.000 0.212 178 L C 2.484 179.182 176.870 -0.287 0.000 1.105 178 L CA 1.111 55.545 54.840 -0.677 0.000 0.775 178 L CB -0.287 41.374 42.059 -0.662 0.000 0.913 178 L HN 0.123 nan 8.230 nan 0.000 0.440 179 L N -1.747 119.321 121.223 -0.259 0.000 2.477 179 L HA -0.008 4.422 4.340 0.149 0.000 0.220 179 L C 1.986 178.787 176.870 -0.114 0.000 1.106 179 L CA 0.527 55.267 54.840 -0.166 0.000 0.851 179 L CB -0.175 41.769 42.059 -0.192 0.000 0.994 179 L HN 0.197 nan 8.230 nan 0.000 0.462 180 K N -0.741 119.589 120.400 -0.116 0.000 2.387 180 K HA 0.198 4.607 4.320 0.149 0.000 0.197 180 K C 0.294 176.883 176.600 -0.019 0.000 1.127 180 K CA -0.076 56.172 56.287 -0.066 0.000 0.950 180 K CB 0.764 33.219 32.500 -0.076 0.000 1.017 180 K HN 0.023 nan 8.250 nan 0.000 0.519 181 R N 0.671 121.179 120.500 0.012 0.000 2.778 181 R HA 0.292 4.722 4.340 0.149 0.000 0.277 181 R C 0.640 177.020 176.300 0.134 0.000 0.977 181 R CA -0.474 55.669 56.100 0.072 0.000 0.950 181 R CB 1.211 31.573 30.300 0.103 0.000 1.165 181 R HN 0.003 nan 8.270 nan 0.000 0.474 182 R N 0.714 121.263 120.500 0.081 0.000 2.073 182 R HA -0.004 4.426 4.340 0.149 0.000 0.229 182 R C -0.213 176.093 176.300 0.010 0.000 1.120 182 R CA 1.406 57.538 56.100 0.053 0.000 0.967 182 R CB 0.486 30.786 30.300 0.000 0.000 0.862 182 R HN 0.580 nan 8.270 nan 0.000 0.436 183 E N -0.961 119.215 120.200 -0.040 0.000 2.299 183 E HA 0.371 4.810 4.350 0.149 0.000 0.265 183 E C -1.343 175.180 176.600 -0.129 0.000 0.911 183 E CA -0.838 55.398 56.400 -0.274 0.000 0.789 183 E CB 1.959 31.514 29.700 -0.242 0.000 1.246 183 E HN 0.078 nan 8.360 nan 0.000 0.427 184 F N -2.248 117.629 119.950 -0.122 0.000 2.703 184 F HA 0.359 4.980 4.527 0.157 0.000 0.308 184 F C -0.626 175.082 175.800 -0.152 0.000 1.126 184 F CA -1.256 56.672 58.000 -0.119 0.000 0.959 184 F CB 0.673 39.634 39.000 -0.066 0.000 1.297 184 F HN 0.297 nan 8.300 nan 0.000 0.441 185 H N 1.326 120.480 119.070 0.140 0.000 2.764 185 H HA 0.417 5.062 4.556 0.147 0.000 0.341 185 H C 0.746 176.091 175.328 0.029 0.000 1.072 185 H CA 0.624 56.694 56.048 0.038 0.000 1.444 185 H CB 1.975 31.745 29.762 0.013 0.000 1.458 185 H HN 0.959 nan 8.280 nan 0.000 0.572 186 A N 3.746 126.549 122.820 -0.029 0.000 1.898 186 A HA -0.151 4.258 4.320 0.149 0.000 0.216 186 A C 2.130 179.514 177.584 -0.333 0.000 1.181 186 A CA 1.396 53.303 52.037 -0.216 0.000 0.620 186 A CB -0.213 18.458 19.000 -0.549 0.000 0.819 186 A HN 0.802 nan 8.150 nan 0.000 0.442 187 E N -0.502 119.389 120.200 -0.516 0.000 2.072 187 E HA -0.122 4.318 4.350 0.149 0.000 0.191 187 E C -0.664 175.898 176.600 -0.064 0.000 0.985 187 E CA 1.294 57.395 56.400 -0.499 0.000 0.801 187 E CB -0.819 28.566 29.700 -0.525 0.000 0.750 187 E HN 0.471 nan 8.360 nan 0.000 0.452 188 P HA -0.117 nan 4.420 nan 0.000 0.222 188 P C 1.291 178.688 177.300 0.161 0.000 1.147 188 P CA 0.832 63.999 63.100 0.111 0.000 0.790 188 P CB 0.105 31.870 31.700 0.109 0.000 0.780 189 V N 0.389 120.363 119.914 0.101 0.000 2.307 189 V HA -0.223 3.986 4.120 0.149 0.000 0.245 189 V C 1.989 178.199 176.094 0.194 0.000 1.045 189 V CA 2.108 64.467 62.300 0.098 0.000 1.024 189 V CB -1.146 30.690 31.823 0.022 0.000 0.651 189 V HN 0.104 nan 8.190 nan 0.000 0.449 190 D N 0.010 120.523 120.400 0.188 0.000 2.144 190 D HA -0.111 4.619 4.640 0.149 0.000 0.200 190 D C 2.192 178.633 176.300 0.236 0.000 0.978 190 D CA 1.086 55.224 54.000 0.229 0.000 0.833 190 D CB -0.221 40.764 40.800 0.309 0.000 0.961 190 D HN 0.304 nan 8.370 nan 0.000 0.470 191 V N 0.951 121.018 119.914 0.255 0.000 2.295 191 V HA -0.211 3.998 4.120 0.149 0.000 0.246 191 V C 2.206 178.472 176.094 0.286 0.000 1.049 191 V CA 1.371 63.817 62.300 0.245 0.000 1.024 191 V CB -0.467 31.492 31.823 0.227 0.000 0.648 191 V HN 0.397 nan 8.190 nan 0.000 0.447 192 W N 1.685 123.070 121.300 0.143 0.000 2.333 192 W HA -0.267 4.521 4.660 0.212 0.000 0.316 192 W C 2.816 179.436 176.519 0.168 0.000 1.215 192 W CA 2.802 60.239 57.345 0.152 0.000 1.278 192 W CB -0.653 28.882 29.460 0.125 0.000 1.154 192 W HN 0.513 nan 8.180 nan 0.000 0.486 193 S N 0.168 116.138 115.700 0.450 0.000 2.382 193 S HA -0.237 4.322 4.470 0.149 0.000 0.228 193 S C 1.996 176.737 174.600 0.234 0.000 1.027 193 S CA 1.591 60.009 58.200 0.364 0.000 0.991 193 S CB -1.354 62.032 63.200 0.309 0.000 0.823 193 S HN 0.291 nan 8.310 nan 0.000 0.469 194 C N 1.998 121.419 119.300 0.202 0.000 2.425 194 C HA 0.090 4.640 4.460 0.149 0.000 0.277 194 C C 3.066 178.228 174.990 0.286 0.000 1.280 194 C CA 0.462 59.620 59.018 0.233 0.000 1.744 194 C CB -1.939 25.925 27.740 0.207 0.000 1.989 194 C HN 0.784 nan 8.230 nan 0.000 0.491 195 G N 0.695 109.578 108.800 0.139 0.000 2.418 195 G HA2 -0.126 3.923 3.960 0.149 0.000 0.217 195 G HA3 -0.126 3.923 3.960 0.149 0.000 0.217 195 G C 1.379 176.188 174.900 -0.152 0.000 1.158 195 G CA 0.686 45.760 45.100 -0.045 0.000 0.771 195 G HN 0.397 nan 8.290 nan 0.000 0.545 196 I N 0.966 121.445 120.570 -0.152 0.000 2.315 196 I HA -0.091 4.169 4.170 0.149 0.000 0.248 196 I C 2.945 179.041 176.117 -0.035 0.000 1.117 196 I CA 0.609 61.800 61.300 -0.181 0.000 1.404 196 I CB -1.163 36.763 38.000 -0.124 0.000 1.071 196 I HN 0.023 nan 8.210 nan 0.000 0.419 197 V N 1.037 121.035 119.914 0.141 0.000 2.287 197 V HA -0.271 3.938 4.120 0.149 0.000 0.248 197 V C 2.585 178.717 176.094 0.065 0.000 1.053 197 V CA 1.609 63.998 62.300 0.149 0.000 1.027 197 V CB -0.693 31.221 31.823 0.152 0.000 0.646 197 V HN 0.320 nan 8.190 nan 0.000 0.447 198 L N 0.029 121.284 121.223 0.054 0.000 2.046 198 L HA -0.148 4.282 4.340 0.149 0.000 0.208 198 L C 2.466 179.238 176.870 -0.164 0.000 1.077 198 L CA 2.528 57.331 54.840 -0.062 0.000 0.747 198 L CB -1.149 40.739 42.059 -0.286 0.000 0.896 198 L HN 0.372 nan 8.230 nan 0.000 0.432 199 T N 0.105 114.531 114.554 -0.212 0.000 2.665 199 T HA -0.235 4.205 4.350 0.149 0.000 0.268 199 T C 1.919 176.444 174.700 -0.291 0.000 1.035 199 T CA 1.656 63.576 62.100 -0.299 0.000 1.151 199 T CB -0.695 67.919 68.868 -0.422 0.000 0.862 199 T HN 0.549 nan 8.240 nan 0.000 0.438 200 A N 1.473 124.155 122.820 -0.229 0.000 1.883 200 A HA -0.082 4.328 4.320 0.149 0.000 0.217 200 A C 2.381 179.875 177.584 -0.150 0.000 1.186 200 A CA 1.692 53.613 52.037 -0.194 0.000 0.624 200 A CB -0.737 18.199 19.000 -0.107 0.000 0.822 200 A HN 0.467 nan 8.150 nan 0.000 0.444 201 M N -0.924 118.622 119.600 -0.089 0.000 2.159 201 M HA -0.089 4.481 4.480 0.149 0.000 0.263 201 M C 1.743 178.006 176.300 -0.061 0.000 1.063 201 M CA 1.317 56.595 55.300 -0.037 0.000 1.110 201 M CB -0.367 32.268 32.600 0.058 0.000 1.374 201 M HN 0.365 nan 8.290 nan 0.000 0.411 202 L N -1.503 119.650 121.223 -0.117 0.000 2.529 202 L HA 0.122 4.552 4.340 0.149 0.000 0.223 202 L C 1.983 178.760 176.870 -0.155 0.000 1.113 202 L CA 0.137 54.898 54.840 -0.132 0.000 0.861 202 L CB -0.153 41.794 42.059 -0.187 0.000 1.012 202 L HN 0.199 nan 8.230 nan 0.000 0.461 203 A N -1.203 121.499 122.820 -0.197 0.000 2.427 203 A HA 0.449 4.859 4.320 0.149 0.000 0.225 203 A C 1.544 179.002 177.584 -0.210 0.000 1.257 203 A CA 0.553 52.455 52.037 -0.225 0.000 0.985 203 A CB 0.368 19.168 19.000 -0.334 0.000 1.136 203 A HN 0.301 nan 8.150 nan 0.000 0.538 204 G N 0.623 109.303 108.800 -0.199 0.000 2.198 204 G HA2 -0.234 3.816 3.960 0.149 0.000 0.260 204 G HA3 -0.234 3.816 3.960 0.149 0.000 0.260 204 G C -0.139 174.632 174.900 -0.215 0.000 1.025 204 G CA 1.013 45.998 45.100 -0.192 0.000 0.769 204 G HN 1.346 nan 8.290 nan 0.000 0.507 205 E N -1.303 118.739 120.200 -0.262 0.000 2.412 205 E HA 0.683 5.123 4.350 0.149 0.000 0.279 205 E C -0.784 175.595 176.600 -0.368 0.000 0.984 205 E CA -1.394 54.837 56.400 -0.281 0.000 0.788 205 E CB 1.036 30.571 29.700 -0.274 0.000 1.277 205 E HN 0.184 nan 8.360 nan 0.000 0.455 206 L N 2.164 123.168 121.223 -0.364 0.000 2.307 206 L HA 0.368 4.797 4.340 0.149 0.000 0.282 206 L C -1.408 175.117 176.870 -0.576 0.000 1.051 206 L CA -1.875 52.672 54.840 -0.488 0.000 0.804 206 L CB 1.413 43.221 42.059 -0.418 0.000 1.197 206 L HN 0.614 nan 8.230 nan 0.000 0.431 207 P HA -0.054 nan 4.420 nan 0.000 0.220 207 P C -0.831 176.225 177.300 -0.406 0.000 1.152 207 P CA 1.001 63.561 63.100 -0.899 0.000 0.812 207 P CB 0.180 30.978 31.700 -1.503 0.000 0.792 208 W N -2.138 119.112 121.300 -0.084 0.000 3.118 208 W HA 0.430 5.192 4.660 0.169 0.000 0.328 208 W C 0.161 176.647 176.519 -0.055 0.000 1.239 208 W CA -0.887 56.449 57.345 -0.015 0.000 1.176 208 W CB -0.397 29.117 29.460 0.090 0.000 1.433 208 W HN -0.428 nan 8.180 nan 0.000 0.562 209 D N 0.675 121.210 120.400 0.226 0.000 2.149 209 D HA -0.133 4.597 4.640 0.149 0.000 0.198 209 D C 0.392 176.788 176.300 0.161 0.000 0.990 209 D CA 1.924 56.001 54.000 0.128 0.000 0.839 209 D CB 0.274 41.127 40.800 0.088 0.000 0.948 209 D HN 0.570 nan 8.370 nan 0.000 0.460 210 Q N -1.780 118.146 119.800 0.210 0.000 2.594 210 Q HA 0.329 4.759 4.340 0.149 0.000 0.278 210 Q C -3.047 172.809 176.000 -0.240 0.000 0.961 210 Q CA -1.536 54.312 55.803 0.075 0.000 0.844 210 Q CB 2.058 30.783 28.738 -0.021 0.000 1.475 210 Q HN -0.199 nan 8.270 nan 0.000 0.389 211 P HA 0.045 nan 4.420 nan 0.000 0.225 211 P C -0.859 175.741 177.300 -1.166 0.000 1.813 211 P CA 0.218 62.428 63.100 -1.483 0.000 1.013 211 P CB -0.003 30.959 31.700 -1.230 0.000 1.961 212 S N -0.101 115.225 115.700 -0.623 0.000 2.599 212 S HA 0.373 4.932 4.470 0.149 0.000 0.294 212 S C 0.694 175.332 174.600 0.064 0.000 1.094 212 S CA -0.681 57.386 58.200 -0.222 0.000 0.931 212 S CB 1.510 64.624 63.200 -0.143 0.000 1.093 212 S HN -0.067 nan 8.310 nan 0.000 0.488 213 D N 1.752 122.217 120.400 0.109 0.000 2.218 213 D HA -0.098 4.631 4.640 0.149 0.000 0.204 213 D C 2.088 178.432 176.300 0.073 0.000 0.976 213 D CA 1.760 55.829 54.000 0.114 0.000 0.853 213 D CB -0.354 40.483 40.800 0.061 0.000 0.939 213 D HN 0.708 nan 8.370 nan 0.000 0.481 214 S N -0.507 115.219 115.700 0.043 0.000 2.447 214 S HA -0.126 4.434 4.470 0.149 0.000 0.233 214 S C 1.405 176.038 174.600 0.054 0.000 1.006 214 S CA -0.008 58.214 58.200 0.036 0.000 0.957 214 S CB -0.512 62.698 63.200 0.017 0.000 0.773 214 S HN 0.265 nan 8.310 nan 0.000 0.507 215 C N 3.118 122.460 119.300 0.070 0.000 2.416 215 C HA 0.414 4.963 4.460 0.149 0.000 0.355 215 C C 1.895 176.974 174.990 0.149 0.000 1.211 215 C CA -0.558 58.524 59.018 0.106 0.000 1.699 215 C CB -0.367 27.434 27.740 0.103 0.000 2.310 215 C HN 0.687 nan 8.230 nan 0.000 0.539 216 Q N 3.253 123.129 119.800 0.127 0.000 2.112 216 Q HA -0.195 4.235 4.340 0.149 0.000 0.206 216 Q C 1.705 177.811 176.000 0.177 0.000 0.987 216 Q CA 2.410 58.288 55.803 0.124 0.000 0.858 216 Q CB 0.024 28.822 28.738 0.099 0.000 0.905 216 Q HN 0.878 nan 8.270 nan 0.000 0.420 217 E N -1.193 119.152 120.200 0.242 0.000 2.110 217 E HA -0.163 4.276 4.350 0.149 0.000 0.193 217 E C 1.551 178.464 176.600 0.521 0.000 0.988 217 E CA 1.258 57.874 56.400 0.360 0.000 0.804 217 E CB -0.457 29.473 29.700 0.384 0.000 0.745 217 E HN 0.501 nan 8.360 nan 0.000 0.458 218 Y N 0.658 121.108 120.300 0.249 0.000 2.200 218 Y HA -0.145 4.491 4.550 0.143 0.000 0.290 218 Y C 2.578 178.509 175.900 0.051 0.000 1.137 218 Y CA 1.452 59.512 58.100 -0.067 0.000 1.163 218 Y CB -0.577 37.598 38.460 -0.475 0.000 0.988 218 Y HN 0.003 nan 8.280 nan 0.000 0.518 219 S N -0.038 115.661 115.700 -0.002 0.000 2.365 219 S HA -0.219 4.341 4.470 0.149 0.000 0.225 219 S C 1.723 176.300 174.600 -0.038 0.000 1.039 219 S CA 1.912 60.072 58.200 -0.066 0.000 1.033 219 S CB -0.530 62.683 63.200 0.021 0.000 0.887 219 S HN 0.599 nan 8.310 nan 0.000 0.447 220 D N 0.400 120.846 120.400 0.076 0.000 2.123 220 D HA -0.127 4.603 4.640 0.149 0.000 0.196 220 D C 1.542 177.894 176.300 0.086 0.000 0.992 220 D CA 0.974 55.028 54.000 0.090 0.000 0.833 220 D CB -0.597 40.296 40.800 0.154 0.000 0.954 220 D HN 0.641 nan 8.370 nan 0.000 0.455 221 W N 2.040 123.335 121.300 -0.009 0.000 2.335 221 W HA -0.195 4.582 4.660 0.196 0.000 0.311 221 W C 1.657 178.038 176.519 -0.230 0.000 1.213 221 W CA 1.097 58.372 57.345 -0.117 0.000 1.274 221 W CB -0.064 29.460 29.460 0.106 0.000 1.148 221 W HN -0.029 nan 8.180 nan 0.000 0.498 222 K N 0.275 120.456 120.400 -0.364 0.000 2.209 222 K HA -0.176 4.234 4.320 0.149 0.000 0.204 222 K C 1.520 177.925 176.600 -0.325 0.000 1.048 222 K CA 1.493 57.519 56.287 -0.435 0.000 0.940 222 K CB -0.306 31.962 32.500 -0.386 0.000 0.729 222 K HN 0.284 nan 8.250 nan 0.000 0.451 223 E N 0.593 120.655 120.200 -0.231 0.000 2.476 223 E HA 0.002 4.442 4.350 0.149 0.000 0.191 223 E C -0.488 176.008 176.600 -0.174 0.000 1.064 223 E CA 0.006 56.311 56.400 -0.160 0.000 0.866 223 E CB 0.196 29.847 29.700 -0.081 0.000 0.952 223 E HN 0.116 nan 8.360 nan 0.000 0.492 224 K N 0.517 120.745 120.400 -0.287 0.000 3.192 224 K HA -0.192 4.218 4.320 0.149 0.000 0.278 224 K C -0.652 175.844 176.600 -0.173 0.000 1.164 224 K CA 0.525 56.639 56.287 -0.288 0.000 0.816 224 K CB -1.364 30.989 32.500 -0.246 0.000 1.256 224 K HN 0.110 nan 8.250 nan 0.000 0.497 225 K N 1.435 121.722 120.400 -0.188 0.000 2.480 225 K HA 0.028 4.438 4.320 0.149 0.000 0.241 225 K C 1.181 177.549 176.600 -0.387 0.000 1.261 225 K CA 0.453 56.508 56.287 -0.385 0.000 1.193 225 K CB -0.024 32.243 32.500 -0.389 0.000 1.598 225 K HN 0.272 nan 8.250 nan 0.000 0.278 226 T N -2.638 111.818 114.554 -0.163 0.000 3.169 226 T HA -0.062 4.378 4.350 0.149 0.000 0.250 226 T C 1.376 176.153 174.700 0.128 0.000 1.111 226 T CA -0.044 62.102 62.100 0.077 0.000 1.010 226 T CB -0.426 68.515 68.868 0.121 0.000 0.984 226 T HN 0.517 nan 8.240 nan 0.000 0.537 227 Y N 0.634 121.031 120.300 0.161 0.000 2.546 227 Y HA 0.545 5.188 4.550 0.154 0.000 0.287 227 Y C 0.463 176.437 175.900 0.125 0.000 1.158 227 Y CA -1.278 56.893 58.100 0.119 0.000 1.307 227 Y CB -0.708 37.797 38.460 0.074 0.000 1.036 227 Y HN 0.148 nan 8.280 nan 0.000 0.532 228 L N 1.239 122.406 121.223 -0.093 0.000 2.399 228 L HA 0.286 4.716 4.340 0.149 0.000 0.265 228 L C 0.036 176.924 176.870 0.031 0.000 1.089 228 L CA -0.986 53.865 54.840 0.019 0.000 0.802 228 L CB 0.431 42.471 42.059 -0.032 0.000 1.180 228 L HN 0.072 nan 8.230 nan 0.000 0.454 229 N N 1.952 120.617 118.700 -0.059 0.000 2.482 229 N HA 0.110 4.939 4.740 0.149 0.000 0.260 229 N C -1.670 173.562 175.510 -0.463 0.000 1.236 229 N CA -1.253 51.667 53.050 -0.216 0.000 0.938 229 N CB 0.647 39.028 38.487 -0.176 0.000 1.128 229 N HN 0.381 nan 8.380 nan 0.000 0.448 230 P HA -0.007 nan 4.420 nan 0.000 0.236 230 P C 0.682 177.643 177.300 -0.565 0.000 1.177 230 P CA 0.820 63.465 63.100 -0.759 0.000 0.773 230 P CB 0.047 31.152 31.700 -0.992 0.000 0.878 231 W N 2.595 123.832 121.300 -0.105 0.000 2.402 231 W HA -0.068 4.660 4.660 0.113 0.000 0.286 231 W C 2.311 178.806 176.519 -0.040 0.000 1.221 231 W CA 0.703 58.007 57.345 -0.068 0.000 1.257 231 W CB -0.833 28.649 29.460 0.037 0.000 1.120 231 W HN 0.043 nan 8.180 nan 0.000 0.551 232 K N 1.155 121.631 120.400 0.127 0.000 2.283 232 K HA -0.036 4.374 4.320 0.149 0.000 0.202 232 K C 1.417 178.035 176.600 0.030 0.000 1.048 232 K CA 1.177 57.519 56.287 0.093 0.000 0.948 232 K CB -0.403 32.153 32.500 0.093 0.000 0.742 232 K HN 0.109 nan 8.250 nan 0.000 0.458 233 K N 0.717 121.100 120.400 -0.029 0.000 2.459 233 K HA 0.152 4.562 4.320 0.149 0.000 0.193 233 K C 0.157 176.722 176.600 -0.057 0.000 1.030 233 K CA 0.282 56.535 56.287 -0.057 0.000 1.026 233 K CB 0.095 32.530 32.500 -0.109 0.000 0.809 233 K HN 0.204 nan 8.250 nan 0.000 0.504 234 I N 1.501 122.049 120.570 -0.037 0.000 2.354 234 I HA 0.074 4.334 4.170 0.149 0.000 0.292 234 I C 0.085 176.177 176.117 -0.041 0.000 0.989 234 I CA -0.933 60.329 61.300 -0.063 0.000 1.188 234 I CB 1.238 39.202 38.000 -0.060 0.000 1.342 234 I HN -0.063 nan 8.210 nan 0.000 0.457 235 D N 3.324 123.682 120.400 -0.071 0.000 2.378 235 D HA -0.026 4.704 4.640 0.149 0.000 0.238 235 D C 1.359 177.628 176.300 -0.051 0.000 1.180 235 D CA 0.216 54.191 54.000 -0.041 0.000 0.895 235 D CB 1.166 41.952 40.800 -0.023 0.000 1.192 235 D HN 0.610 nan 8.370 nan 0.000 0.438 236 S N 1.648 117.346 115.700 -0.003 0.000 2.382 236 S HA -0.187 4.372 4.470 0.149 0.000 0.228 236 S C 1.940 176.540 174.600 0.001 0.000 1.027 236 S CA 1.188 59.398 58.200 0.016 0.000 0.991 236 S CB -0.466 62.755 63.200 0.035 0.000 0.823 236 S HN 0.515 nan 8.310 nan 0.000 0.469 237 A N 3.512 126.335 122.820 0.004 0.000 1.845 237 A HA 0.063 4.473 4.320 0.149 0.000 0.215 237 A C 0.515 178.022 177.584 -0.129 0.000 1.195 237 A CA 1.511 53.579 52.037 0.050 0.000 0.616 237 A CB -1.745 17.397 19.000 0.237 0.000 0.832 237 A HN 0.613 nan 8.150 nan 0.000 0.443 238 P HA -0.117 nan 4.420 nan 0.000 0.218 238 P C 1.616 178.656 177.300 -0.433 0.000 1.149 238 P CA 0.855 63.365 63.100 -0.984 0.000 0.817 238 P CB -0.152 30.587 31.700 -1.600 0.000 0.785 239 L N 0.444 121.533 121.223 -0.223 0.000 2.042 239 L HA -0.091 4.339 4.340 0.149 0.000 0.210 239 L C 2.517 179.431 176.870 0.073 0.000 1.076 239 L CA 1.959 56.771 54.840 -0.047 0.000 0.749 239 L CB -1.616 40.475 42.059 0.053 0.000 0.893 239 L HN -0.085 nan 8.230 nan 0.000 0.432 240 A N -0.756 122.115 122.820 0.085 0.000 1.908 240 A HA -0.231 4.178 4.320 0.149 0.000 0.218 240 A C 2.243 179.896 177.584 0.115 0.000 1.181 240 A CA 2.017 54.132 52.037 0.130 0.000 0.627 240 A CB -1.002 18.048 19.000 0.084 0.000 0.818 240 A HN 0.488 nan 8.150 nan 0.000 0.445 241 L N -0.263 120.994 121.223 0.056 0.000 2.017 241 L HA -0.079 4.351 4.340 0.149 0.000 0.208 241 L C 2.253 179.141 176.870 0.029 0.000 1.073 241 L CA 1.698 56.579 54.840 0.067 0.000 0.745 241 L CB -0.554 41.551 42.059 0.077 0.000 0.894 241 L HN 0.394 nan 8.230 nan 0.000 0.432 242 L N -1.131 120.059 121.223 -0.055 0.000 2.127 242 L HA -0.259 4.170 4.340 0.149 0.000 0.211 242 L C 2.448 179.357 176.870 0.064 0.000 1.089 242 L CA 1.389 56.179 54.840 -0.084 0.000 0.757 242 L CB -0.740 41.209 42.059 -0.183 0.000 0.899 242 L HN 0.411 nan 8.230 nan 0.000 0.434 243 H N -0.269 118.892 119.070 0.150 0.000 2.456 243 H HA -0.125 4.526 4.556 0.160 0.000 0.296 243 H C 2.129 177.508 175.328 0.085 0.000 1.079 243 H CA 1.243 57.356 56.048 0.110 0.000 1.322 243 H CB 0.210 29.930 29.762 -0.071 0.000 1.388 243 H HN 0.231 nan 8.280 nan 0.000 0.538 244 K N -0.249 120.262 120.400 0.186 0.000 2.186 244 K HA 0.031 4.440 4.320 0.149 0.000 0.202 244 K C 1.730 178.419 176.600 0.148 0.000 1.052 244 K CA 0.709 57.082 56.287 0.143 0.000 0.965 244 K CB 0.417 32.988 32.500 0.119 0.000 0.746 244 K HN 0.274 nan 8.250 nan 0.000 0.457 245 I N 0.960 121.605 120.570 0.124 0.000 2.296 245 I HA -0.144 4.115 4.170 0.149 0.000 0.242 245 I C 1.041 177.207 176.117 0.081 0.000 1.087 245 I CA 0.833 62.195 61.300 0.104 0.000 1.393 245 I CB 0.063 38.089 38.000 0.043 0.000 1.093 245 I HN 0.014 nan 8.210 nan 0.000 0.421 246 L N 2.443 123.661 121.223 -0.007 0.000 2.727 246 L HA 0.187 4.617 4.340 0.149 0.000 0.237 246 L C -0.560 176.584 176.870 0.456 0.000 1.370 246 L CA -0.281 54.459 54.840 -0.166 0.000 1.248 246 L CB -0.306 41.513 42.059 -0.401 0.000 1.556 246 L HN -0.033 nan 8.230 nan 0.000 0.420 247 V N 0.530 120.742 119.914 0.498 0.000 2.394 247 V HA 0.057 4.267 4.120 0.149 0.000 0.282 247 V C 1.250 177.654 176.094 0.517 0.000 1.031 247 V CA -0.335 62.216 62.300 0.419 0.000 0.881 247 V CB 1.977 33.953 31.823 0.256 0.000 0.982 247 V HN 0.530 nan 8.190 nan 0.000 0.451 248 E N 4.463 124.896 120.200 0.388 0.000 2.077 248 E HA -0.191 4.248 4.350 0.149 0.000 0.193 248 E C 1.178 177.857 176.600 0.132 0.000 0.989 248 E CA 0.920 57.477 56.400 0.261 0.000 0.800 248 E CB 0.074 29.892 29.700 0.196 0.000 0.746 248 E HN 0.716 nan 8.360 nan 0.000 0.452 249 N N 1.091 119.866 118.700 0.124 0.000 2.416 249 N HA -0.003 4.826 4.740 0.149 0.000 0.265 249 N C -1.861 173.715 175.510 0.109 0.000 1.195 249 N CA -1.639 51.464 53.050 0.088 0.000 0.943 249 N CB 1.275 39.804 38.487 0.071 0.000 1.115 249 N HN 0.050 nan 8.380 nan 0.000 0.481 250 P HA -0.058 nan 4.420 nan 0.000 0.222 250 P C 0.706 178.064 177.300 0.097 0.000 1.147 250 P CA 0.859 64.026 63.100 0.112 0.000 0.790 250 P CB 0.375 32.136 31.700 0.101 0.000 0.780 251 S N -0.045 115.705 115.700 0.082 0.000 2.436 251 S HA 0.067 4.626 4.470 0.149 0.000 0.228 251 S C 2.054 176.684 174.600 0.050 0.000 1.014 251 S CA 1.018 59.249 58.200 0.053 0.000 0.950 251 S CB -0.495 62.738 63.200 0.056 0.000 0.784 251 S HN 0.213 nan 8.310 nan 0.000 0.504 252 A N 1.033 123.893 122.820 0.067 0.000 2.147 252 A HA 0.227 4.636 4.320 0.149 0.000 0.211 252 A C 1.100 178.737 177.584 0.089 0.000 1.160 252 A CA -0.154 51.923 52.037 0.066 0.000 0.781 252 A CB -0.130 18.907 19.000 0.062 0.000 0.842 252 A HN 0.341 nan 8.150 nan 0.000 0.475 253 R N 0.428 120.999 120.500 0.118 0.000 2.640 253 R HA 0.210 4.640 4.340 0.149 0.000 0.270 253 R C -0.022 176.351 176.300 0.121 0.000 1.024 253 R CA -0.152 56.040 56.100 0.153 0.000 1.085 253 R CB 0.126 30.549 30.300 0.206 0.000 0.963 253 R HN 0.449 nan 8.270 nan 0.000 0.426 254 I N 3.471 124.116 120.570 0.126 0.000 2.752 254 I HA -0.062 4.197 4.170 0.149 0.000 0.287 254 I C 0.437 176.617 176.117 0.105 0.000 1.188 254 I CA 0.542 61.905 61.300 0.105 0.000 1.427 254 I CB 0.771 38.838 38.000 0.111 0.000 1.365 254 I HN 0.814 nan 8.210 nan 0.000 0.585 255 T N 4.218 118.819 114.554 0.078 0.000 2.912 255 T HA 0.376 4.815 4.350 0.149 0.000 0.280 255 T C 1.302 176.042 174.700 0.067 0.000 0.989 255 T CA -0.697 61.447 62.100 0.073 0.000 0.995 255 T CB 1.405 70.303 68.868 0.050 0.000 1.077 255 T HN 0.534 nan 8.240 nan 0.000 0.531 256 I N 0.860 121.472 120.570 0.070 0.000 2.226 256 I HA -0.020 4.240 4.170 0.149 0.000 0.245 256 I C -0.724 175.385 176.117 -0.013 0.000 1.100 256 I CA 0.691 62.011 61.300 0.034 0.000 1.374 256 I CB -1.301 36.726 38.000 0.044 0.000 1.057 256 I HN 0.505 nan 8.210 nan 0.000 0.413 257 P HA -0.163 nan 4.420 nan 0.000 0.216 257 P C 0.940 178.228 177.300 -0.020 0.000 1.150 257 P CA 1.497 64.593 63.100 -0.007 0.000 0.843 257 P CB -0.028 31.681 31.700 0.015 0.000 0.787 258 D N -1.256 119.143 120.400 -0.001 0.000 2.194 258 D HA -0.009 4.720 4.640 0.149 0.000 0.204 258 D C 2.006 178.302 176.300 -0.007 0.000 0.964 258 D CA 0.638 54.643 54.000 0.008 0.000 0.846 258 D CB -0.480 40.340 40.800 0.032 0.000 0.962 258 D HN 0.187 nan 8.370 nan 0.000 0.490 259 I N 1.015 121.572 120.570 -0.022 0.000 2.208 259 I HA -0.268 3.991 4.170 0.149 0.000 0.245 259 I C 2.091 178.003 176.117 -0.342 0.000 1.097 259 I CA 1.191 62.458 61.300 -0.054 0.000 1.363 259 I CB -0.122 37.891 38.000 0.022 0.000 1.051 259 I HN -0.095 nan 8.210 nan 0.000 0.413 260 K N 0.676 120.816 120.400 -0.433 0.000 2.360 260 K HA -0.134 4.276 4.320 0.149 0.000 0.201 260 K C 1.587 178.095 176.600 -0.153 0.000 1.046 260 K CA 0.945 56.910 56.287 -0.536 0.000 0.945 260 K CB 0.016 32.361 32.500 -0.259 0.000 0.750 260 K HN 0.333 nan 8.250 nan 0.000 0.464 261 K N 0.656 121.020 120.400 -0.059 0.000 2.358 261 K HA 0.009 4.418 4.320 0.149 0.000 0.197 261 K C -0.134 176.517 176.600 0.084 0.000 1.025 261 K CA -0.104 56.202 56.287 0.032 0.000 1.104 261 K CB 0.292 32.808 32.500 0.025 0.000 0.855 261 K HN 0.122 nan 8.250 nan 0.000 0.531 262 D N 1.131 121.598 120.400 0.112 0.000 2.443 262 D HA -0.041 4.688 4.640 0.149 0.000 0.239 262 D C 1.196 177.636 176.300 0.234 0.000 1.136 262 D CA 0.069 54.181 54.000 0.185 0.000 0.879 262 D CB 0.989 41.939 40.800 0.250 0.000 1.195 262 D HN -0.064 nan 8.370 nan 0.000 0.443 263 R N 2.772 123.396 120.500 0.207 0.000 2.073 263 R HA -0.155 4.274 4.340 0.149 0.000 0.234 263 R C 1.720 178.161 176.300 0.236 0.000 1.134 263 R CA 1.503 57.715 56.100 0.188 0.000 0.952 263 R CB -0.367 30.026 30.300 0.156 0.000 0.850 263 R HN 0.791 nan 8.270 nan 0.000 0.433 264 W N 0.256 121.630 121.300 0.123 0.000 2.381 264 W HA -0.233 4.512 4.660 0.141 0.000 0.301 264 W C 1.801 178.418 176.519 0.163 0.000 1.205 264 W CA 1.513 58.921 57.345 0.106 0.000 1.285 264 W CB -0.672 28.827 29.460 0.065 0.000 1.133 264 W HN 0.169 nan 8.180 nan 0.000 0.521 265 Y N 1.464 121.844 120.300 0.134 0.000 2.241 265 Y HA -0.296 4.336 4.550 0.135 0.000 0.286 265 Y C 1.886 177.790 175.900 0.007 0.000 1.166 265 Y CA 2.420 60.549 58.100 0.048 0.000 1.203 265 Y CB -0.515 38.097 38.460 0.254 0.000 0.977 265 Y HN -0.032 nan 8.280 nan 0.000 0.529 266 N N 0.256 119.033 118.700 0.128 0.000 2.230 266 N HA -0.002 4.828 4.740 0.149 0.000 0.202 266 N C -0.227 175.262 175.510 -0.035 0.000 1.119 266 N CA 0.070 53.150 53.050 0.051 0.000 0.851 266 N CB 0.175 38.728 38.487 0.112 0.000 0.990 266 N HN 0.244 nan 8.380 nan 0.000 0.497 267 K N 2.506 122.839 120.400 -0.112 0.000 2.339 267 K HA 0.181 4.591 4.320 0.149 0.000 0.286 267 K C -2.571 173.952 176.600 -0.128 0.000 1.050 267 K CA -1.438 54.788 56.287 -0.102 0.000 0.956 267 K CB 0.740 33.172 32.500 -0.113 0.000 0.990 267 K HN -0.181 nan 8.250 nan 0.000 0.475 268 P HA 0.040 nan 4.420 nan 0.000 0.270 268 P C -0.436 176.823 177.300 -0.068 0.000 1.242 268 P CA 0.180 63.241 63.100 -0.066 0.000 0.768 268 P CB 0.566 32.243 31.700 -0.038 0.000 0.820 269 L N 1.562 122.730 121.223 -0.092 0.000 2.815 269 L HA 0.276 4.705 4.340 0.149 0.000 0.241 269 L C 0.661 177.487 176.870 -0.074 0.000 1.047 269 L CA 0.087 54.879 54.840 -0.080 0.000 0.939 269 L CB 0.202 42.192 42.059 -0.116 0.000 1.490 269 L HN 0.138 nan 8.230 nan 0.000 0.510 270 K N 1.678 122.023 120.400 -0.092 0.000 2.358 270 K HA 0.322 4.731 4.320 0.149 0.000 0.260 270 K C -0.656 175.901 176.600 -0.071 0.000 0.956 270 K CA -0.408 55.823 56.287 -0.093 0.000 0.834 270 K CB 0.997 33.416 32.500 -0.134 0.000 1.102 270 K HN -0.277 nan 8.250 nan 0.000 0.431 271 K N 2.166 122.531 120.400 -0.059 0.000 2.295 271 K HA 0.249 4.659 4.320 0.149 0.000 0.270 271 K C 0.529 177.099 176.600 -0.049 0.000 1.011 271 K CA -0.227 56.032 56.287 -0.046 0.000 0.953 271 K CB 0.784 33.262 32.500 -0.036 0.000 0.956 271 K HN 0.909 nan 8.250 nan 0.000 0.477 272 G N 0.472 109.248 108.800 -0.039 0.000 2.630 272 G HA2 0.255 4.305 3.960 0.149 0.000 0.236 272 G HA3 0.255 4.305 3.960 0.149 0.000 0.236 272 G C -0.194 174.686 174.900 -0.033 0.000 1.248 272 G CA -0.251 44.827 45.100 -0.036 0.000 0.844 272 G HN 0.669 nan 8.290 nan 0.000 0.588 273 A N 0.278 123.080 122.820 -0.030 0.000 2.540 273 A HA 0.543 4.952 4.320 0.149 0.000 0.239 273 A C 1.069 178.643 177.584 -0.017 0.000 1.061 273 A CA 0.567 52.590 52.037 -0.024 0.000 0.758 273 A CB -0.401 18.589 19.000 -0.017 0.000 0.991 273 A HN 1.597 nan 8.150 nan 0.000 0.502 274 K N 2.919 123.310 120.400 -0.015 0.000 2.484 274 K HA 0.308 4.717 4.320 0.149 0.000 0.280 274 K C 0.197 176.793 176.600 -0.007 0.000 1.013 274 K CA 0.502 56.782 56.287 -0.011 0.000 1.029 274 K CB -0.038 32.457 32.500 -0.009 0.000 0.902 274 K HN 0.844 nan 8.250 nan 0.000 0.481 275 R N 2.159 122.655 120.500 -0.006 0.000 2.711 275 R HA 0.412 4.842 4.340 0.149 0.000 0.284 275 R C -2.283 174.016 176.300 -0.003 0.000 0.968 275 R CA -1.905 54.193 56.100 -0.004 0.000 0.924 275 R CB 1.156 31.453 30.300 -0.005 0.000 1.162 275 R HN 0.564 nan 8.270 nan 0.000 0.465 276 P HA 0.008 nan 4.420 nan 0.000 0.264 276 P C -0.809 176.491 177.300 -0.001 0.000 1.193 276 P CA 0.151 63.251 63.100 -0.000 0.000 0.763 276 P CB 0.490 32.191 31.700 0.001 0.000 0.810 277 R N 0.842 121.341 120.500 -0.001 0.000 2.799 277 R HA 0.815 5.244 4.340 0.149 0.000 0.270 277 R C -1.363 174.937 176.300 -0.001 0.000 1.010 277 R CA -1.083 55.016 56.100 -0.001 0.000 0.916 277 R CB 1.398 31.697 30.300 -0.002 0.000 1.228 277 R HN 0.256 nan 8.270 nan 0.000 0.469 278 V N -2.326 117.587 119.914 -0.001 0.000 3.159 278 V HA 0.779 4.989 4.120 0.149 0.000 0.308 278 V C -0.535 175.558 176.094 -0.001 0.000 1.190 278 V CA -0.390 61.910 62.300 -0.000 0.000 1.037 278 V CB 1.855 33.678 31.823 -0.000 0.000 1.060 278 V HN 1.108 nan 8.190 nan 0.000 0.437 279 T N -0.350 114.204 114.554 -0.001 0.000 2.924 279 T HA 0.882 5.321 4.350 0.149 0.000 0.291 279 T C 0.074 174.774 174.700 -0.000 0.000 1.045 279 T CA 0.092 62.192 62.100 -0.001 0.000 1.015 279 T CB 1.632 70.500 68.868 -0.001 0.000 1.103 279 T HN 1.823 nan 8.240 nan 0.000 0.496 280 S N 0.399 116.099 115.700 -0.000 0.000 2.786 280 S HA 1.032 5.591 4.470 0.149 0.000 0.302 280 S C 0.265 174.865 174.600 -0.000 0.000 1.080 280 S CA -0.408 57.792 58.200 -0.000 0.000 0.925 280 S CB 1.226 64.426 63.200 -0.000 0.000 1.325 280 S HN 1.743 nan 8.310 nan 0.000 0.576 281 G N 0.000 108.800 108.800 -0.000 0.000 5.446 281 G HA2 0.000 4.050 3.960 0.149 0.000 0.244 281 G HA3 0.000 4.050 3.960 0.149 0.000 0.244 281 G CA 0.000 nan 45.100 nan 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925