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 2bro_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN 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 GAKRP 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 0.000 177.534 177.584 -0.083 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 V N 2.744 122.605 119.914 -0.089 0.000 2.439 3 V HA 0.460 4.677 4.120 0.160 0.000 0.282 3 V C -1.337 174.672 176.094 -0.142 0.000 1.039 3 V CA -1.212 61.029 62.300 -0.098 0.000 0.913 3 V CB 0.390 32.164 31.823 -0.082 0.000 0.983 3 V HN 0.395 nan 8.190 nan 0.000 0.460 4 P HA 0.083 nan 4.420 nan 0.000 0.302 4 P C 0.201 177.370 177.300 -0.218 0.000 1.301 4 P CA -0.265 62.638 63.100 -0.329 0.000 0.770 4 P CB 0.050 31.563 31.700 -0.311 0.000 1.458 5 F N -1.585 118.305 119.950 -0.100 0.000 2.660 5 F HA 0.203 4.826 4.527 0.160 0.000 0.342 5 F C 1.063 176.758 175.800 -0.176 0.000 1.222 5 F CA -0.818 57.107 58.000 -0.125 0.000 1.396 5 F CB -1.958 36.980 39.000 -0.103 0.000 1.466 5 F HN -0.163 nan 8.300 nan 0.000 0.588 6 V N 0.219 120.140 119.914 0.011 0.000 3.596 6 V HA 0.096 4.312 4.120 0.160 0.000 0.289 6 V C 1.217 177.098 176.094 -0.354 0.000 1.336 6 V CA 0.654 62.886 62.300 -0.113 0.000 1.137 6 V CB -0.186 31.590 31.823 -0.079 0.000 0.966 6 V HN 0.557 nan 8.190 nan 0.000 0.428 7 E N 0.188 120.143 120.200 -0.408 0.000 2.887 7 E HA 0.120 4.566 4.350 0.160 0.000 0.206 7 E C -0.567 175.564 176.600 -0.782 0.000 0.983 7 E CA -0.097 55.880 56.400 -0.706 0.000 1.141 7 E CB 0.517 29.957 29.700 -0.434 0.000 1.061 7 E HN 0.481 nan 8.360 nan 0.000 0.468 8 D N 0.010 120.065 120.400 -0.576 0.000 2.347 8 D HA 0.114 4.851 4.640 0.160 0.000 0.235 8 D C -1.061 175.031 176.300 -0.347 0.000 1.149 8 D CA -0.172 53.602 54.000 -0.376 0.000 0.850 8 D CB 0.362 41.044 40.800 -0.195 0.000 1.061 8 D HN 0.059 nan 8.370 nan 0.000 0.487 9 W N 3.468 124.760 121.300 -0.014 0.000 2.387 9 W HA 0.275 5.032 4.660 0.163 0.000 0.310 9 W C -0.186 176.350 176.519 0.027 0.000 1.181 9 W CA -0.956 56.411 57.345 0.036 0.000 1.333 9 W CB 0.816 30.367 29.460 0.153 0.000 1.286 9 W HN 0.196 nan 8.180 nan 0.000 0.455 10 D N 2.974 123.537 120.400 0.271 0.000 2.217 10 D HA 0.233 4.970 4.640 0.160 0.000 0.243 10 D C -0.541 175.840 176.300 0.135 0.000 1.054 10 D CA -0.617 53.472 54.000 0.147 0.000 0.838 10 D CB 1.688 42.532 40.800 0.073 0.000 1.162 10 D HN -0.041 nan 8.370 nan 0.000 0.472 11 L N 3.583 124.861 121.223 0.093 0.000 2.334 11 L HA 0.113 4.549 4.340 0.160 0.000 0.286 11 L C 1.419 178.307 176.870 0.031 0.000 1.108 11 L CA -0.008 54.867 54.840 0.057 0.000 0.875 11 L CB 0.162 42.255 42.059 0.057 0.000 1.246 11 L HN 0.294 nan 8.230 nan 0.000 0.439 12 V N 2.731 122.655 119.914 0.017 0.000 2.214 12 V HA -0.175 4.041 4.120 0.160 0.000 0.245 12 V C 0.988 177.081 176.094 -0.001 0.000 1.047 12 V CA 1.695 63.997 62.300 0.004 0.000 0.998 12 V CB -0.384 31.433 31.823 -0.010 0.000 0.633 12 V HN 0.956 nan 8.190 nan 0.000 0.446 13 Q N -1.915 117.876 119.800 -0.014 0.000 2.462 13 Q HA 0.456 4.892 4.340 0.160 0.000 0.285 13 Q C -1.152 174.840 176.000 -0.014 0.000 1.035 13 Q CA -0.691 55.107 55.803 -0.008 0.000 0.799 13 Q CB 1.628 30.365 28.738 -0.003 0.000 1.452 13 Q HN 0.171 nan 8.270 nan 0.000 0.404 14 T N 1.818 116.369 114.554 -0.005 0.000 2.907 14 T HA 0.199 4.646 4.350 0.160 0.000 0.298 14 T C 0.285 174.987 174.700 0.003 0.000 1.017 14 T CA -0.413 61.683 62.100 -0.006 0.000 1.118 14 T CB 0.540 69.404 68.868 -0.006 0.000 0.948 14 T HN 0.453 nan 8.240 nan 0.000 0.531 15 L N 1.830 123.058 121.223 0.008 0.000 2.616 15 L HA 0.428 4.864 4.340 0.160 0.000 0.229 15 L C 1.316 178.200 176.870 0.023 0.000 1.110 15 L CA 0.869 55.731 54.840 0.037 0.000 0.884 15 L CB -1.006 41.097 42.059 0.073 0.000 1.115 15 L HN 1.073 nan 8.230 nan 0.000 0.481 16 G N -0.671 108.129 108.800 0.000 0.000 2.353 16 G HA2 0.023 4.079 3.960 0.160 0.000 0.424 16 G HA3 0.023 4.079 3.960 0.160 0.000 0.424 16 G C -1.065 173.813 174.900 -0.036 0.000 1.320 16 G CA -0.897 44.192 45.100 -0.017 0.000 0.995 16 G HN -0.044 nan 8.290 nan 0.000 0.580 17 E N -0.915 119.250 120.200 -0.059 0.000 2.250 17 E HA 0.785 5.231 4.350 0.160 0.000 0.265 17 E C 0.914 177.440 176.600 -0.123 0.000 1.033 17 E CA 1.010 57.355 56.400 -0.092 0.000 0.888 17 E CB 1.494 31.133 29.700 -0.101 0.000 1.151 17 E HN 1.747 nan 8.360 nan 0.000 0.412 18 G N -0.058 108.626 108.800 -0.195 0.000 2.104 18 G HA2 0.328 4.384 3.960 0.160 0.000 0.055 18 G HA3 0.328 4.384 3.960 0.160 0.000 0.055 18 G C 0.531 175.102 174.900 -0.548 0.000 0.815 18 G CA 0.680 45.633 45.100 -0.247 0.000 1.125 18 G HN 1.214 nan 8.290 nan 0.000 0.379 19 A N -1.128 121.429 122.820 -0.439 0.000 1.344 19 A HA -0.314 4.102 4.320 0.160 0.000 0.222 19 A C 1.763 179.120 177.584 -0.379 0.000 0.391 19 A CA 2.699 54.435 52.037 -0.501 0.000 1.096 19 A CB -2.192 16.349 19.000 -0.765 0.000 1.468 19 A HN 1.875 nan 8.150 nan 0.000 0.722 20 Y N -0.532 119.739 120.300 -0.048 0.000 2.475 20 Y HA 0.418 5.062 4.550 0.156 0.000 0.289 20 Y C 2.170 178.034 175.900 -0.060 0.000 1.121 20 Y CA 1.114 59.184 58.100 -0.050 0.000 1.257 20 Y CB -0.314 38.116 38.460 -0.050 0.000 1.026 20 Y HN 1.198 nan 8.280 nan 0.000 0.555 21 G N 0.039 108.829 108.800 -0.015 0.000 2.440 21 G HA2 0.251 4.307 3.960 0.160 0.000 0.114 21 G HA3 0.251 4.307 3.960 0.160 0.000 0.114 21 G C -1.066 173.797 174.900 -0.061 0.000 0.940 21 G CA -0.042 45.036 45.100 -0.037 0.000 1.305 21 G HN 0.246 nan 8.290 nan 0.000 0.525 22 E N -1.053 119.119 120.200 -0.047 0.000 2.401 22 E HA 0.585 5.031 4.350 0.160 0.000 0.280 22 E C -1.943 174.634 176.600 -0.038 0.000 1.039 22 E CA -0.918 55.454 56.400 -0.047 0.000 0.814 22 E CB 2.088 31.761 29.700 -0.045 0.000 1.275 22 E HN 0.533 nan 8.360 nan 0.000 0.448 23 V N 1.270 121.167 119.914 -0.028 0.000 2.555 23 V HA 0.416 4.633 4.120 0.160 0.000 0.302 23 V C -0.385 175.692 176.094 -0.028 0.000 1.038 23 V CA -0.682 61.603 62.300 -0.025 0.000 0.887 23 V CB 1.539 33.365 31.823 0.006 0.000 0.991 23 V HN 0.597 nan 8.190 nan 0.000 0.434 24 Q N 2.598 122.368 119.800 -0.050 0.000 2.387 24 Q HA 0.532 4.969 4.340 0.160 0.000 0.273 24 Q C -1.139 174.802 176.000 -0.098 0.000 1.089 24 Q CA -0.868 54.903 55.803 -0.053 0.000 0.824 24 Q CB 3.261 31.978 28.738 -0.034 0.000 1.367 24 Q HN 0.588 nan 8.270 nan 0.000 0.443 25 L N 1.959 123.110 121.223 -0.121 0.000 2.325 25 L HA 0.414 4.850 4.340 0.160 0.000 0.284 25 L C -0.788 175.996 176.870 -0.143 0.000 1.089 25 L CA -0.129 54.573 54.840 -0.231 0.000 0.836 25 L CB 0.417 42.311 42.059 -0.275 0.000 1.184 25 L HN 0.683 nan 8.230 nan 0.000 0.444 26 A N 5.901 128.632 122.820 -0.149 0.000 2.258 26 A HA 0.600 5.016 4.320 0.160 0.000 0.316 26 A C -0.572 177.058 177.584 0.077 0.000 1.279 26 A CA -0.445 51.580 52.037 -0.021 0.000 0.876 26 A CB 1.141 20.099 19.000 -0.069 0.000 1.170 26 A HN 0.489 nan 8.150 nan 0.000 0.520 27 V N 3.329 123.357 119.914 0.189 0.000 2.612 27 V HA 0.298 4.514 4.120 0.160 0.000 0.301 27 V C 0.473 176.799 176.094 0.387 0.000 1.046 27 V CA -0.936 61.515 62.300 0.251 0.000 0.946 27 V CB 1.828 33.713 31.823 0.105 0.000 1.003 27 V HN 0.960 nan 8.190 nan 0.000 0.459 28 N N 3.487 122.372 118.700 0.310 0.000 2.455 28 N HA 0.175 5.011 4.740 0.160 0.000 0.280 28 N C 1.016 176.500 175.510 -0.043 0.000 1.055 28 N CA -0.730 52.296 53.050 -0.039 0.000 0.961 28 N CB 1.092 39.355 38.487 -0.373 0.000 1.121 28 N HN 0.708 nan 8.380 nan 0.000 0.476 29 R N 2.533 122.979 120.500 -0.090 0.000 2.339 29 R HA 0.015 4.451 4.340 0.160 0.000 0.199 29 R C 0.431 176.656 176.300 -0.125 0.000 1.018 29 R CA 0.543 56.587 56.100 -0.093 0.000 1.036 29 R CB -0.522 29.709 30.300 -0.115 0.000 0.899 29 R HN 0.358 nan 8.270 nan 0.000 0.473 30 V N 0.496 120.339 119.914 -0.117 0.000 2.721 30 V HA -0.059 4.157 4.120 0.160 0.000 0.236 30 V C 2.043 178.122 176.094 -0.026 0.000 1.116 30 V CA 1.510 63.760 62.300 -0.085 0.000 1.148 30 V CB -0.167 31.642 31.823 -0.023 0.000 0.886 30 V HN 0.355 nan 8.190 nan 0.000 0.490 31 T N -1.686 112.855 114.554 -0.022 0.000 3.067 31 T HA 0.041 4.487 4.350 0.160 0.000 0.261 31 T C 0.700 175.411 174.700 0.018 0.000 1.110 31 T CA 0.457 62.559 62.100 0.002 0.000 1.113 31 T CB -0.211 68.656 68.868 -0.001 0.000 0.917 31 T HN 0.538 nan 8.240 nan 0.000 0.499 32 E N 0.879 121.089 120.200 0.018 0.000 2.360 32 E HA -0.188 4.259 4.350 0.160 0.000 0.238 32 E C -0.326 176.322 176.600 0.079 0.000 1.186 32 E CA 0.315 56.741 56.400 0.044 0.000 0.719 32 E CB -1.309 28.411 29.700 0.033 0.000 1.236 32 E HN 0.700 nan 8.360 nan 0.000 0.386 33 E N 0.420 120.687 120.200 0.111 0.000 2.105 33 E HA 0.379 4.825 4.350 0.160 0.000 0.285 33 E C -0.367 176.374 176.600 0.235 0.000 1.055 33 E CA 0.071 56.566 56.400 0.159 0.000 0.843 33 E CB 0.704 30.500 29.700 0.160 0.000 1.067 33 E HN 0.351 nan 8.360 nan 0.000 0.398 34 A N 4.055 126.962 122.820 0.145 0.000 2.320 34 A HA 0.521 4.937 4.320 0.160 0.000 0.287 34 A C -0.273 177.338 177.584 0.046 0.000 1.181 34 A CA -0.435 51.641 52.037 0.065 0.000 0.831 34 A CB 0.337 19.354 19.000 0.027 0.000 1.102 34 A HN 0.564 nan 8.150 nan 0.000 0.513 35 V N -0.794 119.063 119.914 -0.094 0.000 3.141 35 V HA 0.977 5.194 4.120 0.160 0.000 0.312 35 V C 0.074 176.078 176.094 -0.150 0.000 1.157 35 V CA -0.520 61.745 62.300 -0.059 0.000 1.041 35 V CB 1.350 33.081 31.823 -0.154 0.000 1.071 35 V HN 1.599 nan 8.190 nan 0.000 0.441 36 A N 1.029 123.833 122.820 -0.027 0.000 2.320 36 A HA 0.900 5.316 4.320 0.160 0.000 0.334 36 A C -0.681 176.823 177.584 -0.134 0.000 1.147 36 A CA -0.709 51.293 52.037 -0.057 0.000 0.820 36 A CB 1.643 20.708 19.000 0.109 0.000 1.218 36 A HN 1.539 nan 8.150 nan 0.000 0.482 37 V N 2.569 122.370 119.914 -0.188 0.000 2.447 37 V HA 0.291 4.507 4.120 0.160 0.000 0.292 37 V C -0.022 175.959 176.094 -0.189 0.000 1.021 37 V CA -0.715 61.387 62.300 -0.331 0.000 0.850 37 V CB 1.404 32.966 31.823 -0.435 0.000 1.005 37 V HN 0.911 nan 8.190 nan 0.000 0.426 38 K N 5.138 125.450 120.400 -0.148 0.000 2.312 38 K HA 0.566 4.983 4.320 0.160 0.000 0.287 38 K C -0.982 175.523 176.600 -0.158 0.000 1.062 38 K CA -0.345 55.894 56.287 -0.080 0.000 0.934 38 K CB 0.636 33.135 32.500 -0.002 0.000 1.027 38 K HN 0.621 nan 8.250 nan 0.000 0.478 39 I N 4.564 125.028 120.570 -0.177 0.000 2.362 39 I HA 0.237 4.504 4.170 0.160 0.000 0.289 39 I C -0.692 175.309 176.117 -0.193 0.000 0.994 39 I CA -0.952 60.150 61.300 -0.329 0.000 1.158 39 I CB 1.839 39.622 38.000 -0.362 0.000 1.315 39 I HN 0.160 nan 8.210 nan 0.000 0.451 40 V N 4.372 124.167 119.914 -0.199 0.000 2.604 40 V HA 0.330 4.546 4.120 0.160 0.000 0.305 40 V C -0.531 175.509 176.094 -0.090 0.000 1.043 40 V CA -0.697 61.555 62.300 -0.081 0.000 0.888 40 V CB 2.190 33.992 31.823 -0.036 0.000 0.995 40 V HN 0.600 nan 8.190 nan 0.000 0.429 41 D N 4.079 124.453 120.400 -0.044 0.000 2.380 41 D HA 0.303 5.039 4.640 0.160 0.000 0.230 41 D C 0.943 177.237 176.300 -0.010 0.000 1.154 41 D CA -0.162 53.820 54.000 -0.030 0.000 0.859 41 D CB 1.459 42.247 40.800 -0.020 0.000 1.045 41 D HN 0.444 nan 8.370 nan 0.000 0.495 42 M N 2.636 122.231 119.600 -0.009 0.000 2.374 42 M HA -0.168 4.408 4.480 0.160 0.000 0.264 42 M C 2.296 178.598 176.300 0.004 0.000 1.067 42 M CA 0.975 56.275 55.300 -0.000 0.000 1.103 42 M CB -0.184 32.419 32.600 0.005 0.000 1.402 42 M HN 0.328 nan 8.290 nan 0.000 0.444 43 K N 0.912 121.315 120.400 0.005 0.000 2.026 43 K HA -0.042 4.374 4.320 0.160 0.000 0.208 43 K C 1.698 178.301 176.600 0.005 0.000 1.048 43 K CA 1.752 58.043 56.287 0.006 0.000 0.929 43 K CB -1.501 31.003 32.500 0.007 0.000 0.713 43 K HN 0.519 nan 8.250 nan 0.000 0.439 49 P HA 0.047 nan 4.420 nan 0.000 0.269 49 P C 1.215 178.493 177.300 -0.038 0.000 1.376 49 P CA 0.673 63.758 63.100 -0.025 0.000 0.775 49 P CB 0.145 31.836 31.700 -0.015 0.000 1.345 50 E N 0.227 120.404 120.200 -0.039 0.000 2.170 50 E HA -0.126 4.320 4.350 0.160 0.000 0.191 50 E C 2.067 178.631 176.600 -0.059 0.000 0.981 50 E CA 1.009 57.381 56.400 -0.047 0.000 0.830 50 E CB -0.194 29.483 29.700 -0.040 0.000 0.775 50 E HN 0.344 nan 8.360 nan 0.000 0.470 51 N N 1.019 119.683 118.700 -0.061 0.000 2.223 51 N HA -0.160 4.676 4.740 0.160 0.000 0.185 51 N C 1.816 177.261 175.510 -0.108 0.000 1.016 51 N CA 1.535 54.536 53.050 -0.082 0.000 0.863 51 N CB -0.222 38.215 38.487 -0.083 0.000 0.983 51 N HN 0.053 nan 8.380 nan 0.000 0.429 52 I N -1.205 119.307 120.570 -0.097 0.000 3.526 52 I HA 0.200 4.466 4.170 0.160 0.000 0.294 52 I C 2.136 178.189 176.117 -0.107 0.000 1.229 52 I CA 0.496 61.732 61.300 -0.106 0.000 1.408 52 I CB 0.403 38.351 38.000 -0.085 0.000 1.127 52 I HN 0.219 nan 8.210 nan 0.000 0.439 53 K N 0.658 121.002 120.400 -0.094 0.000 2.097 53 K HA -0.156 4.261 4.320 0.160 0.000 0.205 53 K C 2.188 178.714 176.600 -0.123 0.000 1.050 53 K CA 1.361 57.584 56.287 -0.107 0.000 0.938 53 K CB -0.032 32.422 32.500 -0.075 0.000 0.718 53 K HN 0.036 nan 8.250 nan 0.000 0.442 54 K N 0.622 120.960 120.400 -0.105 0.000 2.062 54 K HA -0.176 4.240 4.320 0.160 0.000 0.205 54 K C 1.977 178.504 176.600 -0.122 0.000 1.051 54 K CA 1.542 57.768 56.287 -0.103 0.000 0.941 54 K CB 0.030 32.483 32.500 -0.078 0.000 0.719 54 K HN 0.260 nan 8.250 nan 0.000 0.440 55 E N 0.661 120.788 120.200 -0.122 0.000 2.085 55 E HA -0.200 4.246 4.350 0.160 0.000 0.194 55 E C 1.912 178.385 176.600 -0.213 0.000 0.994 55 E CA 1.303 57.629 56.400 -0.123 0.000 0.801 55 E CB -0.052 29.579 29.700 -0.116 0.000 0.743 55 E HN 0.292 nan 8.360 nan 0.000 0.453 56 I N 0.256 120.669 120.570 -0.261 0.000 2.252 56 I HA -0.276 3.990 4.170 0.160 0.000 0.245 56 I C 2.722 178.561 176.117 -0.463 0.000 1.102 56 I CA 0.678 61.710 61.300 -0.446 0.000 1.385 56 I CB -0.301 37.456 38.000 -0.404 0.000 1.064 56 I HN 0.391 nan 8.210 nan 0.000 0.414 57 C N 1.264 120.395 119.300 -0.282 0.000 2.413 57 C HA -0.175 4.381 4.460 0.160 0.000 0.277 57 C C 2.775 177.642 174.990 -0.205 0.000 1.228 57 C CA 0.990 59.886 59.018 -0.203 0.000 1.731 57 C CB -0.848 26.811 27.740 -0.136 0.000 2.042 57 C HN 0.415 nan 8.230 nan 0.000 0.468 58 I N 1.101 121.552 120.570 -0.198 0.000 2.264 58 I HA -0.194 4.072 4.170 0.160 0.000 0.248 58 I C 2.374 178.295 176.117 -0.327 0.000 1.111 58 I CA 1.561 62.739 61.300 -0.202 0.000 1.382 58 I CB -0.732 37.187 38.000 -0.136 0.000 1.060 58 I HN 0.494 nan 8.210 nan 0.000 0.418 59 N N 1.110 119.551 118.700 -0.431 0.000 2.223 59 N HA -0.164 4.672 4.740 0.160 0.000 0.185 59 N C 1.664 176.927 175.510 -0.412 0.000 1.016 59 N CA 1.190 53.921 53.050 -0.531 0.000 0.863 59 N CB -0.021 38.029 38.487 -0.728 0.000 0.983 59 N HN 0.411 nan 8.380 nan 0.000 0.429 60 K N 0.114 120.281 120.400 -0.389 0.000 2.365 60 K HA 0.063 4.479 4.320 0.160 0.000 0.199 60 K C 1.824 178.407 176.600 -0.028 0.000 1.045 60 K CA 0.599 56.817 56.287 -0.115 0.000 0.962 60 K CB 0.074 32.535 32.500 -0.066 0.000 0.759 60 K HN 0.192 nan 8.250 nan 0.000 0.469 61 M N 0.526 120.080 119.600 -0.076 0.000 2.447 61 M HA 0.022 4.598 4.480 0.160 0.000 0.264 61 M C 0.244 176.567 176.300 0.038 0.000 1.095 61 M CA 0.674 55.962 55.300 -0.021 0.000 1.125 61 M CB 0.166 32.735 32.600 -0.052 0.000 1.389 61 M HN -0.013 nan 8.290 nan 0.000 0.459 62 L N 0.978 122.202 121.223 0.002 0.000 2.326 62 L HA 0.278 4.715 4.340 0.160 0.000 0.278 62 L C -0.185 176.748 176.870 0.104 0.000 1.092 62 L CA -0.377 54.522 54.840 0.097 0.000 0.810 62 L CB 0.418 42.421 42.059 -0.092 0.000 1.153 62 L HN 0.119 nan 8.230 nan 0.000 0.439 63 N N 2.042 120.816 118.700 0.124 0.000 2.839 63 N HA 0.225 5.061 4.740 0.160 0.000 0.230 63 N C -1.329 174.046 175.510 -0.225 0.000 1.388 63 N CA -0.348 52.700 53.050 -0.004 0.000 0.747 63 N CB 0.485 39.015 38.487 0.072 0.000 1.411 63 N HN 0.638 nan 8.380 nan 0.000 0.556 64 H N 1.151 119.956 119.070 -0.441 0.000 2.996 64 H HA 0.197 4.849 4.556 0.160 0.000 0.368 64 H C 0.422 175.611 175.328 -0.231 0.000 1.185 64 H CA -0.432 55.295 56.048 -0.535 0.000 1.160 64 H CB 1.851 30.960 29.762 -1.088 0.000 1.820 64 H HN 0.500 nan 8.280 nan 0.000 0.547 65 E N 2.406 122.184 120.200 -0.703 0.000 2.209 65 E HA -0.187 4.260 4.350 0.160 0.000 0.196 65 E C -0.135 176.353 176.600 -0.186 0.000 0.993 65 E CA 1.414 57.572 56.400 -0.403 0.000 0.819 65 E CB -0.127 29.322 29.700 -0.419 0.000 0.745 65 E HN 0.509 nan 8.360 nan 0.000 0.477 66 N N 0.373 119.045 118.700 -0.047 0.000 2.320 66 N HA 0.173 5.009 4.740 0.160 0.000 0.237 66 N C -1.259 174.375 175.510 0.206 0.000 1.129 66 N CA -0.151 52.994 53.050 0.159 0.000 0.854 66 N CB 1.451 40.073 38.487 0.226 0.000 1.083 66 N HN -0.099 nan 8.380 nan 0.000 0.504 67 V N 0.970 120.989 119.914 0.174 0.000 2.623 67 V HA 0.226 4.442 4.120 0.160 0.000 0.304 67 V C 0.090 176.272 176.094 0.147 0.000 1.054 67 V CA -1.052 61.379 62.300 0.219 0.000 0.882 67 V CB 2.144 34.108 31.823 0.234 0.000 1.002 67 V HN -0.153 nan 8.190 nan 0.000 0.424 68 V N 4.877 124.906 119.914 0.192 0.000 2.539 68 V HA -0.015 4.202 4.120 0.160 0.000 0.300 68 V C 0.827 176.961 176.094 0.066 0.000 1.019 68 V CA 0.229 62.606 62.300 0.128 0.000 1.160 68 V CB -0.211 31.715 31.823 0.171 0.000 0.901 68 V HN 0.781 nan 8.190 nan 0.000 0.481 69 K N 4.021 124.385 120.400 -0.060 0.000 2.382 69 K HA 0.241 4.657 4.320 0.160 0.000 0.275 69 K C -0.419 175.990 176.600 -0.318 0.000 1.009 69 K CA -0.181 55.985 56.287 -0.202 0.000 0.970 69 K CB 0.497 32.797 32.500 -0.332 0.000 0.934 69 K HN 0.559 nan 8.250 nan 0.000 0.479 70 F N 3.025 122.778 119.950 -0.328 0.000 2.420 70 F HA 0.200 4.823 4.527 0.160 0.000 0.342 70 F C -0.213 175.468 175.800 -0.199 0.000 1.113 70 F CA -0.323 57.545 58.000 -0.221 0.000 1.059 70 F CB 0.588 39.552 39.000 -0.059 0.000 1.128 70 F HN 0.522 nan 8.300 nan 0.000 0.475 71 Y N 3.323 123.258 120.300 -0.607 0.000 2.483 71 Y HA 0.559 5.207 4.550 0.163 0.000 0.258 71 Y C 1.098 176.669 175.900 -0.548 0.000 1.083 71 Y CA -0.187 57.678 58.100 -0.391 0.000 1.283 71 Y CB 0.340 38.688 38.460 -0.187 0.000 1.178 71 Y HN 0.731 nan 8.280 nan 0.000 0.515 72 G N -0.869 107.372 108.800 -0.932 0.000 2.343 72 G HA2 0.391 4.448 3.960 0.160 0.000 0.289 72 G HA3 0.391 4.448 3.960 0.160 0.000 0.289 72 G C -1.886 173.018 174.900 0.006 0.000 1.295 72 G CA -0.567 44.275 45.100 -0.431 0.000 0.869 72 G HN 0.344 nan 8.290 nan 0.000 0.522 73 H N -1.996 117.220 119.070 0.244 0.000 2.990 73 H HA 0.914 5.566 4.556 0.161 0.000 0.343 73 H C -0.713 174.830 175.328 0.359 0.000 1.270 73 H CA -1.116 55.194 56.048 0.437 0.000 1.118 73 H CB 1.929 31.964 29.762 0.455 0.000 1.861 73 H HN 0.584 nan 8.280 nan 0.000 0.544 74 R N -0.003 120.816 120.500 0.531 0.000 2.538 74 R HA 0.396 4.833 4.340 0.160 0.000 0.292 74 R C 0.051 176.593 176.300 0.403 0.000 1.008 74 R CA -0.666 55.671 56.100 0.396 0.000 0.896 74 R CB 1.319 31.879 30.300 0.433 0.000 1.187 74 R HN 0.811 nan 8.270 nan 0.000 0.440 75 R N 1.289 121.958 120.500 0.283 0.000 2.052 75 R HA 0.090 4.527 4.340 0.160 0.000 0.226 75 R C -0.261 176.177 176.300 0.229 0.000 1.145 75 R CA 0.224 56.465 56.100 0.235 0.000 0.952 75 R CB -0.137 30.265 30.300 0.170 0.000 0.847 75 R HN 0.578 nan 8.270 nan 0.000 0.431 76 E N 0.441 120.753 120.200 0.187 0.000 2.160 76 E HA -0.240 4.206 4.350 0.160 0.000 0.180 76 E C 0.593 177.289 176.600 0.160 0.000 1.452 76 E CA 0.837 57.339 56.400 0.169 0.000 0.683 76 E CB -1.526 28.296 29.700 0.203 0.000 1.072 76 E HN 0.590 nan 8.360 nan 0.000 0.332 77 G N 1.440 110.310 108.800 0.115 0.000 2.595 77 G HA2 -0.500 3.556 3.960 0.160 0.000 0.297 77 G HA3 -0.500 3.556 3.960 0.160 0.000 0.297 77 G C 0.710 175.663 174.900 0.089 0.000 1.181 77 G CA 0.364 45.518 45.100 0.091 0.000 0.963 77 G HN 0.560 nan 8.290 nan 0.000 0.541 78 N N 0.800 119.549 118.700 0.081 0.000 2.230 78 N HA 0.347 5.183 4.740 0.160 0.000 0.202 78 N C -0.133 175.408 175.510 0.053 0.000 1.119 78 N CA 0.110 53.196 53.050 0.059 0.000 0.851 78 N CB 0.001 38.513 38.487 0.042 0.000 0.990 78 N HN 0.513 nan 8.380 nan 0.000 0.497 79 I N 0.986 121.606 120.570 0.083 0.000 2.382 79 I HA 0.280 4.546 4.170 0.160 0.000 0.286 79 I C -0.226 175.921 176.117 0.051 0.000 1.002 79 I CA -0.653 60.659 61.300 0.021 0.000 1.135 79 I CB 1.695 39.708 38.000 0.020 0.000 1.288 79 I HN -0.136 nan 8.210 nan 0.000 0.448 80 Q N 4.872 124.656 119.800 -0.025 0.000 2.261 80 Q HA 0.358 4.794 4.340 0.160 0.000 0.252 80 Q C -1.441 174.497 176.000 -0.103 0.000 0.915 80 Q CA -0.216 55.622 55.803 0.058 0.000 0.915 80 Q CB 1.628 30.400 28.738 0.056 0.000 1.204 80 Q HN 0.476 nan 8.270 nan 0.000 0.421 81 Y N 2.227 122.593 120.300 0.109 0.000 2.328 81 Y HA 0.339 4.986 4.550 0.161 0.000 0.333 81 Y C -0.052 175.869 175.900 0.035 0.000 0.958 81 Y CA -0.533 57.552 58.100 -0.025 0.000 1.167 81 Y CB 1.247 39.688 38.460 -0.032 0.000 1.151 81 Y HN 0.289 nan 8.280 nan 0.000 0.470 82 L N 5.060 126.303 121.223 0.034 0.000 2.282 82 L HA 0.430 4.867 4.340 0.160 0.000 0.288 82 L C -1.040 175.782 176.870 -0.079 0.000 1.033 82 L CA -0.567 54.380 54.840 0.179 0.000 0.807 82 L CB 0.837 43.033 42.059 0.229 0.000 1.209 82 L HN 0.528 nan 8.230 nan 0.000 0.423 83 F N 4.442 124.380 119.950 -0.019 0.000 2.415 83 F HA 0.628 5.252 4.527 0.161 0.000 0.348 83 F C 0.074 175.805 175.800 -0.115 0.000 1.119 83 F CA -0.424 57.501 58.000 -0.124 0.000 1.069 83 F CB 1.399 40.263 39.000 -0.227 0.000 1.124 83 F HN 0.198 nan 8.300 nan 0.000 0.472 84 L N 1.822 123.110 121.223 0.108 0.000 2.472 84 L HA 0.303 4.739 4.340 0.160 0.000 0.260 84 L C -0.281 176.644 176.870 0.091 0.000 0.963 84 L CA -1.030 53.820 54.840 0.017 0.000 0.829 84 L CB 2.198 44.306 42.059 0.081 0.000 1.348 84 L HN 0.511 nan 8.230 nan 0.000 0.408 85 E N 1.788 121.943 120.200 -0.075 0.000 2.966 85 E HA -0.194 4.252 4.350 0.160 0.000 0.254 85 E C -1.282 175.448 176.600 0.217 0.000 0.923 85 E CA 0.333 56.816 56.400 0.138 0.000 0.960 85 E CB 0.353 30.057 29.700 0.007 0.000 0.901 85 E HN 0.350 nan 8.360 nan 0.000 0.525 86 Y N 4.953 125.327 120.300 0.123 0.000 2.377 86 Y HA 0.188 4.835 4.550 0.162 0.000 0.330 86 Y C -0.629 175.311 175.900 0.066 0.000 1.108 86 Y CA -1.352 56.794 58.100 0.077 0.000 1.308 86 Y CB 0.636 39.139 38.460 0.073 0.000 1.216 86 Y HN 0.462 nan 8.280 nan 0.000 0.518 87 C N 6.217 125.319 119.300 -0.330 0.000 2.294 87 C HA 0.210 4.766 4.460 0.160 0.000 0.319 87 C C 1.448 176.027 174.990 -0.684 0.000 1.164 87 C CA -0.069 58.719 59.018 -0.383 0.000 1.497 87 C CB -0.732 26.931 27.740 -0.128 0.000 2.061 87 C HN 0.976 nan 8.230 nan 0.000 0.438 88 S N 1.772 116.976 115.700 -0.827 0.000 2.461 88 S HA -0.050 4.516 4.470 0.160 0.000 0.228 88 S C 1.793 176.259 174.600 -0.223 0.000 1.005 88 S CA 1.259 59.067 58.200 -0.653 0.000 0.942 88 S CB -0.263 62.709 63.200 -0.381 0.000 0.776 88 S HN 0.885 nan 8.310 nan 0.000 0.514 89 G N 1.103 109.805 108.800 -0.163 0.000 2.625 89 G HA2 0.388 4.445 3.960 0.160 0.000 0.214 89 G HA3 0.388 4.445 3.960 0.160 0.000 0.214 89 G C 1.022 175.891 174.900 -0.052 0.000 1.132 89 G CA 0.225 45.282 45.100 -0.070 0.000 0.782 89 G HN 1.164 nan 8.290 nan 0.000 0.538 90 G N -0.119 108.642 108.800 -0.065 0.000 2.569 90 G HA2 -0.253 3.803 3.960 0.160 0.000 0.259 90 G HA3 -0.253 3.803 3.960 0.160 0.000 0.259 90 G C -0.263 174.616 174.900 -0.036 0.000 1.263 90 G CA -0.014 45.069 45.100 -0.029 0.000 0.928 90 G HN 0.522 nan 8.290 nan 0.000 0.572 91 E N -0.235 119.957 120.200 -0.014 0.000 2.266 91 E HA 0.427 4.873 4.350 0.160 0.000 0.277 91 E C 1.334 177.916 176.600 -0.030 0.000 1.018 91 E CA -0.601 55.791 56.400 -0.014 0.000 0.840 91 E CB 1.686 31.407 29.700 0.035 0.000 1.082 91 E HN 0.520 nan 8.360 nan 0.000 0.395 92 L N 3.913 125.073 121.223 -0.104 0.000 2.129 92 L HA -0.189 4.247 4.340 0.160 0.000 0.212 92 L C 1.671 178.490 176.870 -0.085 0.000 1.087 92 L CA 1.646 56.359 54.840 -0.211 0.000 0.757 92 L CB -0.521 41.362 42.059 -0.293 0.000 0.896 92 L HN 0.715 nan 8.230 nan 0.000 0.434 93 F N 0.610 120.481 119.950 -0.131 0.000 2.115 93 F HA -0.300 4.313 4.527 0.143 0.000 0.300 93 F C 2.071 177.829 175.800 -0.070 0.000 1.092 93 F CA 2.232 60.180 58.000 -0.086 0.000 1.245 93 F CB -0.262 38.696 39.000 -0.070 0.000 0.995 93 F HN 0.260 nan 8.300 nan 0.000 0.481 94 D N -0.293 120.167 120.400 0.101 0.000 2.363 94 D HA -0.044 4.693 4.640 0.160 0.000 0.226 94 D C 1.633 177.898 176.300 -0.059 0.000 1.020 94 D CA 0.354 54.364 54.000 0.018 0.000 0.892 94 D CB -0.110 40.739 40.800 0.082 0.000 0.900 94 D HN 0.349 nan 8.370 nan 0.000 0.531 95 R N 0.261 120.709 120.500 -0.086 0.000 2.317 95 R HA 0.238 4.674 4.340 0.160 0.000 0.208 95 R C 0.605 176.854 176.300 -0.084 0.000 0.914 95 R CA -0.115 55.950 56.100 -0.059 0.000 1.060 95 R CB 0.476 30.759 30.300 -0.028 0.000 1.015 95 R HN 0.206 nan 8.270 nan 0.000 0.498 96 I N 1.860 122.325 120.570 -0.175 0.000 2.312 96 I HA 0.114 4.380 4.170 0.160 0.000 0.290 96 I C 0.188 176.176 176.117 -0.214 0.000 1.008 96 I CA -0.883 60.301 61.300 -0.194 0.000 1.226 96 I CB 1.429 39.267 38.000 -0.269 0.000 1.371 96 I HN -0.200 nan 8.210 nan 0.000 0.468 97 E N 9.407 129.521 120.200 -0.144 0.000 2.257 97 E HA 0.241 4.688 4.350 0.160 0.000 0.278 97 E C -2.370 174.143 176.600 -0.146 0.000 1.049 97 E CA -1.831 54.493 56.400 -0.127 0.000 0.876 97 E CB 0.642 30.292 29.700 -0.083 0.000 1.035 97 E HN 0.187 nan 8.360 nan 0.000 0.419 98 P HA -0.026 nan 4.420 nan 0.000 0.261 98 P C -0.324 176.904 177.300 -0.120 0.000 1.173 98 P CA 0.708 63.722 63.100 -0.143 0.000 0.760 98 P CB 0.431 32.063 31.700 -0.114 0.000 0.783 99 D N 1.425 121.745 120.400 -0.133 0.000 2.705 99 D HA -0.182 4.554 4.640 0.160 0.000 0.187 99 D C 0.687 176.918 176.300 -0.116 0.000 1.015 99 D CA 1.426 55.352 54.000 -0.123 0.000 1.030 99 D CB -0.945 39.797 40.800 -0.096 0.000 1.100 99 D HN 0.195 nan 8.370 nan 0.000 0.439 100 I N -1.899 118.604 120.570 -0.110 0.000 3.132 100 I HA 0.449 4.715 4.170 0.160 0.000 0.255 100 I C 2.256 178.313 176.117 -0.100 0.000 1.118 100 I CA 1.642 62.887 61.300 -0.092 0.000 1.463 100 I CB -0.685 37.271 38.000 -0.073 0.000 1.356 100 I HN 0.370 nan 8.210 nan 0.000 0.463 101 G N 2.523 111.260 108.800 -0.106 0.000 2.846 101 G HA2 -0.154 3.902 3.960 0.160 0.000 0.225 101 G HA3 -0.154 3.902 3.960 0.160 0.000 0.225 101 G C -0.149 174.714 174.900 -0.061 0.000 1.285 101 G CA 0.168 45.208 45.100 -0.101 0.000 1.055 101 G HN 0.447 nan 8.290 nan 0.000 0.579 102 M N -1.279 118.304 119.600 -0.028 0.000 2.773 102 M HA 0.700 5.276 4.480 0.160 0.000 0.270 102 M C -3.188 173.120 176.300 0.014 0.000 1.238 102 M CA -1.704 53.601 55.300 0.009 0.000 0.832 102 M CB 1.554 34.191 32.600 0.062 0.000 1.672 102 M HN 0.357 nan 8.290 nan 0.000 0.480 103 P HA 0.111 nan 4.420 nan 0.000 0.264 103 P C -0.113 177.206 177.300 0.031 0.000 1.193 103 P CA 0.254 63.362 63.100 0.013 0.000 0.763 103 P CB 0.563 32.263 31.700 0.000 0.000 0.810 104 E N 4.070 124.300 120.200 0.050 0.000 2.097 104 E HA -0.201 4.245 4.350 0.160 0.000 0.196 104 E C -0.796 175.870 176.600 0.111 0.000 1.000 104 E CA 1.612 58.086 56.400 0.124 0.000 0.804 104 E CB -0.969 28.831 29.700 0.167 0.000 0.740 104 E HN 0.457 nan 8.360 nan 0.000 0.454 105 P HA -0.109 nan 4.420 nan 0.000 0.217 105 P C 0.481 177.695 177.300 -0.143 0.000 1.150 105 P CA 1.254 64.309 63.100 -0.075 0.000 0.832 105 P CB 0.036 31.693 31.700 -0.071 0.000 0.787 106 D N -0.338 119.983 120.400 -0.132 0.000 2.117 106 D HA -0.136 4.600 4.640 0.160 0.000 0.197 106 D C 2.064 178.221 176.300 -0.239 0.000 0.987 106 D CA 1.659 55.494 54.000 -0.274 0.000 0.829 106 D CB -0.992 39.723 40.800 -0.141 0.000 0.961 106 D HN 0.050 nan 8.370 nan 0.000 0.460 107 A N 0.657 123.502 122.820 0.043 0.000 1.877 107 A HA -0.258 4.159 4.320 0.160 0.000 0.216 107 A C 2.133 179.837 177.584 0.200 0.000 1.186 107 A CA 1.823 53.988 52.037 0.214 0.000 0.620 107 A CB -0.747 18.371 19.000 0.197 0.000 0.822 107 A HN 0.240 nan 8.150 nan 0.000 0.443 108 Q N -0.680 119.154 119.800 0.057 0.000 2.096 108 Q HA -0.236 4.200 4.340 0.160 0.000 0.204 108 Q C 2.393 178.073 176.000 -0.535 0.000 0.982 108 Q CA 1.870 57.464 55.803 -0.348 0.000 0.850 108 Q CB -0.152 28.128 28.738 -0.763 0.000 0.901 108 Q HN 0.695 nan 8.270 nan 0.000 0.422 109 R N -0.722 119.535 120.500 -0.405 0.000 2.066 109 R HA -0.140 4.296 4.340 0.160 0.000 0.232 109 R C 2.105 178.323 176.300 -0.137 0.000 1.131 109 R CA 1.511 57.409 56.100 -0.336 0.000 0.955 109 R CB -0.246 29.837 30.300 -0.361 0.000 0.851 109 R HN 0.208 nan 8.270 nan 0.000 0.432 110 F N 0.098 120.051 119.950 0.005 0.000 2.126 110 F HA -0.182 4.439 4.527 0.157 0.000 0.299 110 F C 2.107 177.976 175.800 0.116 0.000 1.096 110 F CA 1.011 59.047 58.000 0.060 0.000 1.255 110 F CB -1.001 38.041 39.000 0.070 0.000 0.997 110 F HN 0.030 nan 8.300 nan 0.000 0.479 111 F N 0.490 120.546 119.950 0.176 0.000 2.095 111 F HA -0.245 4.329 4.527 0.079 0.000 0.298 111 F C 2.673 178.591 175.800 0.195 0.000 1.104 111 F CA 1.964 60.067 58.000 0.171 0.000 1.232 111 F CB -0.957 38.172 39.000 0.215 0.000 0.987 111 F HN 0.087 nan 8.300 nan 0.000 0.475 112 H N -1.131 117.978 119.070 0.066 0.000 2.352 112 H HA -0.203 4.451 4.556 0.163 0.000 0.299 112 H C 2.219 177.558 175.328 0.017 0.000 1.097 112 H CA 1.526 57.541 56.048 -0.055 0.000 1.311 112 H CB -0.107 29.552 29.762 -0.172 0.000 1.377 112 H HN 0.418 nan 8.280 nan 0.000 0.504 113 Q N -0.035 119.869 119.800 0.174 0.000 2.137 113 Q HA -0.088 4.349 4.340 0.160 0.000 0.198 113 Q C 2.298 178.364 176.000 0.110 0.000 0.960 113 Q CA 0.636 56.528 55.803 0.149 0.000 0.847 113 Q CB 0.076 28.913 28.738 0.165 0.000 0.915 113 Q HN 0.295 nan 8.270 nan 0.000 0.448 114 L N 0.292 121.557 121.223 0.069 0.000 2.017 114 L HA -0.192 4.244 4.340 0.160 0.000 0.208 114 L C 2.032 178.862 176.870 -0.067 0.000 1.073 114 L CA 1.763 56.600 54.840 -0.005 0.000 0.745 114 L CB -0.371 41.676 42.059 -0.021 0.000 0.894 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 M N -0.412 119.107 119.600 -0.136 0.000 2.159 115 M HA -0.145 4.431 4.480 0.160 0.000 0.263 115 M C 2.428 178.715 176.300 -0.022 0.000 1.063 115 M CA 1.742 56.970 55.300 -0.121 0.000 1.110 115 M CB -1.699 30.847 32.600 -0.091 0.000 1.374 115 M HN 0.490 nan 8.290 nan 0.000 0.411 116 A N 0.245 123.099 122.820 0.057 0.000 1.902 116 A HA -0.029 4.388 4.320 0.160 0.000 0.217 116 A C 2.449 180.044 177.584 0.019 0.000 1.181 116 A CA 2.032 54.130 52.037 0.101 0.000 0.623 116 A CB -1.347 17.776 19.000 0.205 0.000 0.818 116 A HN 0.520 nan 8.150 nan 0.000 0.443 117 G N -0.862 107.964 108.800 0.044 0.000 2.394 117 G HA2 -0.013 4.043 3.960 0.160 0.000 0.215 117 G HA3 -0.013 4.043 3.960 0.160 0.000 0.215 117 G C 1.466 176.362 174.900 -0.007 0.000 1.165 117 G CA 1.087 46.196 45.100 0.014 0.000 0.784 117 G HN 0.307 nan 8.290 nan 0.000 0.535 118 V N 0.620 120.490 119.914 -0.074 0.000 2.427 118 V HA -0.137 4.079 4.120 0.160 0.000 0.248 118 V C 2.984 178.897 176.094 -0.303 0.000 1.051 118 V CA 1.191 63.361 62.300 -0.217 0.000 1.048 118 V CB -0.236 31.427 31.823 -0.265 0.000 0.666 118 V HN 0.221 nan 8.190 nan 0.000 0.456 119 V N -0.629 119.196 119.914 -0.149 0.000 2.343 119 V HA -0.308 3.909 4.120 0.160 0.000 0.247 119 V C 2.213 178.288 176.094 -0.032 0.000 1.051 119 V CA 2.538 64.801 62.300 -0.062 0.000 1.036 119 V CB -0.753 31.065 31.823 -0.009 0.000 0.654 119 V HN 0.686 nan 8.190 nan 0.000 0.451 120 Y N 0.587 120.772 120.300 -0.191 0.000 2.070 120 Y HA -0.253 4.390 4.550 0.156 0.000 0.280 120 Y C 2.239 178.107 175.900 -0.054 0.000 1.148 120 Y CA 1.842 59.816 58.100 -0.211 0.000 1.125 120 Y CB -0.438 37.669 38.460 -0.587 0.000 0.975 120 Y HN 0.136 nan 8.280 nan 0.000 0.492 121 L N -0.536 120.619 121.223 -0.112 0.000 1.990 121 L HA -0.335 4.102 4.340 0.160 0.000 0.213 121 L C 2.492 179.435 176.870 0.122 0.000 1.072 121 L CA 2.162 56.991 54.840 -0.020 0.000 0.755 121 L CB -0.993 41.189 42.059 0.205 0.000 0.889 121 L HN 0.413 nan 8.230 nan 0.000 0.432 122 H N -1.123 118.009 119.070 0.103 0.000 2.457 122 H HA -0.089 4.562 4.556 0.158 0.000 0.294 122 H C 2.248 177.650 175.328 0.123 0.000 1.064 122 H CA 0.382 56.592 56.048 0.269 0.000 1.330 122 H CB -0.025 29.872 29.762 0.224 0.000 1.395 122 H HN 0.427 nan 8.280 nan 0.000 0.541 123 G N 1.314 110.155 108.800 0.068 0.000 2.448 123 G HA2 -0.158 3.898 3.960 0.160 0.000 0.218 123 G HA3 -0.158 3.898 3.960 0.160 0.000 0.218 123 G C 1.483 176.295 174.900 -0.146 0.000 1.135 123 G CA 0.775 45.847 45.100 -0.045 0.000 0.784 123 G HN 0.530 nan 8.290 nan 0.000 0.543 124 I N -3.089 117.336 120.570 -0.241 0.000 3.861 124 I HA 0.541 4.808 4.170 0.160 0.000 0.329 124 I C 1.340 177.341 176.117 -0.194 0.000 1.321 124 I CA 0.237 61.392 61.300 -0.242 0.000 1.126 124 I CB 0.203 38.002 38.000 -0.335 0.000 1.018 124 I HN 0.118 nan 8.210 nan 0.000 0.407 125 G N 1.859 110.528 108.800 -0.219 0.000 2.136 125 G HA2 -0.174 3.882 3.960 0.160 0.000 0.242 125 G HA3 -0.174 3.882 3.960 0.160 0.000 0.242 125 G C -0.065 174.683 174.900 -0.254 0.000 0.989 125 G CA -0.015 44.764 45.100 -0.535 0.000 0.682 125 G HN 0.345 nan 8.290 nan 0.000 0.522 126 I N 1.030 121.699 120.570 0.165 0.000 2.377 126 I HA 0.563 4.829 4.170 0.160 0.000 0.293 126 I C 0.483 176.957 176.117 0.594 0.000 0.987 126 I CA -0.388 61.110 61.300 0.331 0.000 1.185 126 I CB 1.439 39.549 38.000 0.183 0.000 1.341 126 I HN 0.097 nan 8.210 nan 0.000 0.455 127 T N 4.505 119.366 114.554 0.511 0.000 2.797 127 T HA 0.240 4.687 4.350 0.160 0.000 0.279 127 T C 1.026 175.915 174.700 0.315 0.000 0.991 127 T CA -0.286 62.032 62.100 0.364 0.000 0.979 127 T CB 0.699 69.639 68.868 0.119 0.000 0.943 127 T HN 0.590 nan 8.240 nan 0.000 0.444 128 H N 4.821 124.023 119.070 0.219 0.000 2.333 128 H HA 0.078 4.740 4.556 0.176 0.000 0.302 128 H C 1.215 176.576 175.328 0.055 0.000 1.075 128 H CA 1.947 58.065 56.048 0.116 0.000 1.348 128 H CB 0.209 29.979 29.762 0.012 0.000 1.393 128 H HN 0.826 nan 8.280 nan 0.000 0.509 129 R N -0.512 120.139 120.500 0.253 0.000 3.840 129 R HA -0.170 4.266 4.340 0.160 0.000 0.464 129 R C -0.638 175.766 176.300 0.172 0.000 0.986 129 R CA 1.093 57.295 56.100 0.169 0.000 1.305 129 R CB -1.642 28.719 30.300 0.102 0.000 1.950 129 R HN 0.349 nan 8.270 nan 0.000 0.526 130 D N 0.196 120.783 120.400 0.312 0.000 3.404 130 D HA 0.268 5.005 4.640 0.160 0.000 0.329 130 D C -0.596 175.747 176.300 0.071 0.000 1.421 130 D CA -0.250 53.858 54.000 0.181 0.000 0.742 130 D CB 0.289 41.155 40.800 0.109 0.000 1.290 130 D HN 0.136 nan 8.370 nan 0.000 0.600 131 I N 2.171 122.712 120.570 -0.048 0.000 2.452 131 I HA 0.182 4.448 4.170 0.160 0.000 0.287 131 I C 0.463 176.404 176.117 -0.294 0.000 1.079 131 I CA 0.550 61.700 61.300 -0.250 0.000 1.387 131 I CB 0.269 38.172 38.000 -0.162 0.000 1.404 131 I HN 0.064 nan 8.210 nan 0.000 0.522 132 K N 5.220 125.392 120.400 -0.381 0.000 2.578 132 K HA 0.476 4.892 4.320 0.160 0.000 0.287 132 K C -2.805 173.631 176.600 -0.273 0.000 1.010 132 K CA -1.498 54.434 56.287 -0.592 0.000 0.889 132 K CB 0.962 32.788 32.500 -1.125 0.000 1.514 132 K HN -0.104 nan 8.250 nan 0.000 0.424 133 P HA -0.159 nan 4.420 nan 0.000 0.218 133 P C 0.267 177.570 177.300 0.006 0.000 1.148 133 P CA 1.335 64.440 63.100 0.008 0.000 0.822 133 P CB 0.145 31.951 31.700 0.176 0.000 0.784 134 E N -0.936 119.230 120.200 -0.055 0.000 2.153 134 E HA -0.119 4.327 4.350 0.160 0.000 0.194 134 E C 1.289 177.823 176.600 -0.109 0.000 0.988 134 E CA 0.901 57.220 56.400 -0.135 0.000 0.811 134 E CB -0.608 28.938 29.700 -0.258 0.000 0.746 134 E HN 0.252 nan 8.360 nan 0.000 0.466 135 N N -0.144 118.483 118.700 -0.123 0.000 2.280 135 N HA 0.099 4.935 4.740 0.160 0.000 0.192 135 N C -0.591 174.849 175.510 -0.117 0.000 1.109 135 N CA 0.202 53.190 53.050 -0.103 0.000 0.855 135 N CB 0.551 38.974 38.487 -0.106 0.000 0.974 135 N HN 0.124 nan 8.380 nan 0.000 0.482 136 L N 1.610 122.765 121.223 -0.114 0.000 2.276 136 L HA 0.435 4.871 4.340 0.160 0.000 0.286 136 L C -0.134 176.682 176.870 -0.090 0.000 1.024 136 L CA -0.372 54.404 54.840 -0.107 0.000 0.826 136 L CB 1.171 43.156 42.059 -0.123 0.000 1.211 136 L HN -0.224 nan 8.230 nan 0.000 0.422 137 L N 3.728 124.915 121.223 -0.059 0.000 2.365 137 L HA 0.585 5.022 4.340 0.160 0.000 0.267 137 L C -0.646 176.192 176.870 -0.055 0.000 1.033 137 L CA -0.967 53.841 54.840 -0.053 0.000 0.802 137 L CB 1.525 43.569 42.059 -0.026 0.000 1.267 137 L HN 0.313 nan 8.230 nan 0.000 0.457 138 L N 1.082 122.269 121.223 -0.060 0.000 2.408 138 L HA 0.389 4.826 4.340 0.160 0.000 0.268 138 L C -0.433 176.403 176.870 -0.056 0.000 0.986 138 L CA -0.541 54.277 54.840 -0.037 0.000 0.820 138 L CB 1.525 43.560 42.059 -0.041 0.000 1.303 138 L HN 0.636 nan 8.230 nan 0.000 0.411 139 D N 2.080 122.462 120.400 -0.030 0.000 2.496 139 D HA 0.109 4.845 4.640 0.160 0.000 0.283 139 D C 0.896 177.168 176.300 -0.047 0.000 1.214 139 D CA -0.199 53.763 54.000 -0.063 0.000 1.089 139 D CB 0.574 41.358 40.800 -0.026 0.000 1.141 139 D HN 0.534 nan 8.370 nan 0.000 0.580 140 E N 0.049 120.223 120.200 -0.043 0.000 2.152 140 E HA -0.188 4.258 4.350 0.160 0.000 0.192 140 E C 1.047 177.650 176.600 0.005 0.000 0.983 140 E CA 0.802 57.190 56.400 -0.021 0.000 0.818 140 E CB -0.260 29.437 29.700 -0.006 0.000 0.758 140 E HN 0.440 nan 8.360 nan 0.000 0.467 141 R N 0.946 121.454 120.500 0.013 0.000 2.586 141 R HA 0.065 4.502 4.340 0.160 0.000 0.306 141 R C -0.437 175.886 176.300 0.039 0.000 1.079 141 R CA 0.110 56.222 56.100 0.021 0.000 1.083 141 R CB 0.084 30.393 30.300 0.015 0.000 1.306 141 R HN 0.027 nan 8.270 nan 0.000 0.567 142 D N 0.676 121.112 120.400 0.061 0.000 2.911 142 D HA -0.181 4.555 4.640 0.160 0.000 0.227 142 D C -0.871 175.541 176.300 0.187 0.000 1.164 142 D CA 1.063 55.144 54.000 0.136 0.000 0.782 142 D CB -1.196 39.690 40.800 0.143 0.000 1.094 142 D HN 0.446 nan 8.370 nan 0.000 0.425 143 N N 0.170 118.937 118.700 0.112 0.000 2.514 143 N HA 0.378 5.214 4.740 0.160 0.000 0.277 143 N C 0.289 175.873 175.510 0.123 0.000 1.126 143 N CA -0.421 52.699 53.050 0.116 0.000 0.978 143 N CB 1.356 39.877 38.487 0.057 0.000 1.106 143 N HN 0.174 nan 8.380 nan 0.000 0.461 144 L N 2.141 123.461 121.223 0.163 0.000 2.326 144 L HA 0.368 4.805 4.340 0.160 0.000 0.278 144 L C -0.729 176.186 176.870 0.075 0.000 1.092 144 L CA -0.310 54.596 54.840 0.109 0.000 0.810 144 L CB 0.366 42.523 42.059 0.163 0.000 1.153 144 L HN 0.399 nan 8.230 nan 0.000 0.439 145 K N 6.907 127.333 120.400 0.042 0.000 2.507 145 K HA 0.407 4.823 4.320 0.160 0.000 0.252 145 K C -0.901 175.727 176.600 0.046 0.000 0.943 145 K CA -0.575 55.748 56.287 0.061 0.000 0.808 145 K CB 2.109 34.642 32.500 0.055 0.000 1.142 145 K HN 0.591 nan 8.250 nan 0.000 0.426 146 I N 2.456 123.071 120.570 0.075 0.000 2.683 146 I HA -0.083 4.183 4.170 0.160 0.000 0.286 146 I C 0.884 177.049 176.117 0.079 0.000 1.175 146 I CA 0.625 61.939 61.300 0.023 0.000 1.429 146 I CB 0.378 38.420 38.000 0.070 0.000 1.371 146 I HN 0.617 nan 8.210 nan 0.000 0.569 147 S N 4.349 120.023 115.700 -0.044 0.000 2.570 147 S HA 0.548 5.114 4.470 0.160 0.000 0.286 147 S C -0.728 173.788 174.600 -0.140 0.000 1.099 147 S CA -0.725 57.475 58.200 -0.002 0.000 0.913 147 S CB 2.144 65.370 63.200 0.043 0.000 1.085 147 S HN 0.758 nan 8.310 nan 0.000 0.480 148 D N 0.221 120.540 120.400 -0.136 0.000 4.494 148 D HA -0.145 4.591 4.640 0.160 0.000 0.243 148 D C -0.914 175.061 176.300 -0.542 0.000 1.082 148 D CA 0.294 54.191 54.000 -0.171 0.000 1.170 148 D CB -1.481 39.281 40.800 -0.064 0.000 0.792 148 D HN 0.537 nan 8.370 nan 0.000 0.376 149 F N 0.809 120.660 119.950 -0.165 0.000 2.660 149 F HA 0.364 4.993 4.527 0.170 0.000 0.297 149 F C 2.252 177.910 175.800 -0.237 0.000 1.132 149 F CA 0.177 58.026 58.000 -0.252 0.000 1.372 149 F CB 0.619 39.533 39.000 -0.143 0.000 1.003 149 F HN 0.388 nan 8.300 nan 0.000 0.524 150 G N 0.129 108.831 108.800 -0.163 0.000 2.448 150 G HA2 -0.142 3.914 3.960 0.160 0.000 0.219 150 G HA3 -0.142 3.914 3.960 0.160 0.000 0.219 150 G C 1.390 176.197 174.900 -0.155 0.000 1.127 150 G CA 0.584 45.566 45.100 -0.197 0.000 0.766 150 G HN 0.412 nan 8.290 nan 0.000 0.552 151 L N 0.323 121.446 121.223 -0.166 0.000 2.693 151 L HA 0.413 4.850 4.340 0.160 0.000 0.235 151 L C 1.433 178.259 176.870 -0.073 0.000 1.127 151 L CA -0.483 54.296 54.840 -0.101 0.000 0.914 151 L CB 0.234 42.248 42.059 -0.076 0.000 1.193 151 L HN 0.173 nan 8.230 nan 0.000 0.502 152 A N -0.022 122.751 122.820 -0.079 0.000 2.351 152 A HA 0.550 4.966 4.320 0.160 0.000 0.257 152 A C 0.099 177.717 177.584 0.057 0.000 1.087 152 A CA 0.252 52.304 52.037 0.025 0.000 0.798 152 A CB 0.830 19.929 19.000 0.165 0.000 1.033 152 A HN 0.088 nan 8.150 nan 0.000 0.488 153 T N -0.008 114.608 114.554 0.102 0.000 2.843 153 T HA 0.448 4.894 4.350 0.160 0.000 0.302 153 T C -1.121 173.666 174.700 0.144 0.000 1.232 153 T CA -0.397 61.754 62.100 0.085 0.000 1.009 153 T CB 1.124 70.025 68.868 0.056 0.000 1.254 153 T HN 0.636 nan 8.240 nan 0.000 0.504 154 V N 4.959 124.926 119.914 0.087 0.000 2.470 154 V HA 0.278 4.495 4.120 0.160 0.000 0.276 154 V C 0.736 176.901 176.094 0.118 0.000 1.040 154 V CA 0.200 62.543 62.300 0.072 0.000 1.008 154 V CB 0.205 32.033 31.823 0.008 0.000 0.990 154 V HN 0.839 nan 8.190 nan 0.000 0.477 155 F N 3.393 123.360 119.950 0.027 0.000 2.706 155 F HA 0.517 5.145 4.527 0.169 0.000 0.308 155 F C 0.630 176.445 175.800 0.025 0.000 1.095 155 F CA -0.471 57.535 58.000 0.010 0.000 1.244 155 F CB 0.209 39.208 39.000 -0.002 0.000 1.063 155 F HN 0.328 nan 8.300 nan 0.000 0.582 156 R N 0.531 120.629 120.500 -0.669 0.000 2.574 156 R HA 0.422 4.858 4.340 0.160 0.000 0.288 156 R C -2.491 173.700 176.300 -0.181 0.000 1.004 156 R CA -0.643 55.191 56.100 -0.443 0.000 0.895 156 R CB 1.857 31.757 30.300 -0.667 0.000 1.191 156 R HN 0.227 nan 8.270 nan 0.000 0.444 157 Y N 3.259 123.446 120.300 -0.189 0.000 2.433 157 Y HA 0.208 4.853 4.550 0.159 0.000 0.337 157 Y C -0.451 175.392 175.900 -0.095 0.000 1.026 157 Y CA -0.549 57.472 58.100 -0.132 0.000 1.037 157 Y CB 1.710 40.111 38.460 -0.099 0.000 1.245 157 Y HN 0.952 nan 8.280 nan 0.000 0.443 158 N N 4.141 122.558 118.700 -0.472 0.000 2.716 158 N HA -0.335 4.501 4.740 0.160 0.000 0.250 158 N C -0.239 175.186 175.510 -0.143 0.000 1.033 158 N CA 0.967 53.846 53.050 -0.286 0.000 0.727 158 N CB -0.804 37.594 38.487 -0.148 0.000 0.950 158 N HN 0.737 nan 8.380 nan 0.000 0.541 159 N N -1.081 117.530 118.700 -0.148 0.000 2.776 159 N HA -0.217 4.619 4.740 0.160 0.000 0.250 159 N C -0.887 174.591 175.510 -0.052 0.000 1.112 159 N CA 1.193 54.187 53.050 -0.093 0.000 0.733 159 N CB -0.250 38.194 38.487 -0.072 0.000 1.097 159 N HN 0.505 nan 8.380 nan 0.000 0.558 160 R N 1.018 121.492 120.500 -0.043 0.000 2.451 160 R HA 0.361 4.797 4.340 0.160 0.000 0.307 160 R C -0.898 175.404 176.300 0.002 0.000 0.965 160 R CA -0.661 55.436 56.100 -0.005 0.000 0.865 160 R CB 0.925 31.233 30.300 0.013 0.000 1.174 160 R HN 0.348 nan 8.270 nan 0.000 0.455 161 E N 3.548 123.769 120.200 0.035 0.000 2.338 161 E HA 0.167 4.613 4.350 0.160 0.000 0.272 161 E C -0.737 175.911 176.600 0.080 0.000 1.029 161 E CA -0.415 56.037 56.400 0.087 0.000 0.872 161 E CB 0.707 30.518 29.700 0.185 0.000 1.015 161 E HN 0.455 nan 8.360 nan 0.000 0.417 162 R N 4.012 124.566 120.500 0.091 0.000 2.460 162 R HA 0.390 4.826 4.340 0.160 0.000 0.303 162 R C -0.373 175.940 176.300 0.022 0.000 0.968 162 R CA -0.830 55.293 56.100 0.039 0.000 0.889 162 R CB 0.973 31.285 30.300 0.019 0.000 1.123 162 R HN 0.470 nan 8.270 nan 0.000 0.455 163 L N 3.412 124.584 121.223 -0.085 0.000 2.439 163 L HA 0.216 4.652 4.340 0.160 0.000 0.269 163 L C 0.147 176.858 176.870 -0.265 0.000 1.179 163 L CA -0.277 54.432 54.840 -0.218 0.000 0.828 163 L CB 0.293 42.179 42.059 -0.289 0.000 1.106 163 L HN 0.370 nan 8.230 nan 0.000 0.467 164 L N 3.097 124.052 121.223 -0.447 0.000 2.334 164 L HA 0.290 4.726 4.340 0.160 0.000 0.277 164 L C 0.931 177.267 176.870 -0.890 0.000 1.075 164 L CA -0.201 54.311 54.840 -0.548 0.000 0.804 164 L CB 0.999 42.776 42.059 -0.470 0.000 1.174 164 L HN 0.798 nan 8.230 nan 0.000 0.438 165 N N 1.470 119.872 118.700 -0.496 0.000 2.166 165 N HA 0.004 4.840 4.740 0.160 0.000 0.222 165 N C -0.151 175.311 175.510 -0.080 0.000 1.282 165 N CA -0.453 52.397 53.050 -0.333 0.000 0.890 165 N CB 0.858 39.230 38.487 -0.193 0.000 1.114 165 N HN 0.576 nan 8.380 nan 0.000 0.494 166 K N 1.282 121.668 120.400 -0.025 0.000 2.143 166 K HA 0.373 4.790 4.320 0.160 0.000 0.272 166 K C -0.359 176.346 176.600 0.176 0.000 1.001 166 K CA -0.583 55.740 56.287 0.061 0.000 0.915 166 K CB 1.683 34.199 32.500 0.026 0.000 1.047 166 K HN -0.081 nan 8.250 nan 0.000 0.458 167 M N 3.463 123.151 119.600 0.147 0.000 2.162 167 M HA 0.206 4.782 4.480 0.160 0.000 0.356 167 M C -0.225 176.124 176.300 0.082 0.000 1.303 167 M CA -0.531 54.844 55.300 0.126 0.000 1.116 167 M CB 0.469 33.103 32.600 0.057 0.000 1.632 167 M HN 0.986 nan 8.290 nan 0.000 0.469 168 C N 1.092 120.441 119.300 0.081 0.000 3.332 168 C HA 1.037 5.594 4.460 0.160 0.000 0.329 168 C C 0.201 175.224 174.990 0.054 0.000 1.434 168 C CA 0.260 59.312 59.018 0.057 0.000 1.314 168 C CB 1.184 28.956 27.740 0.052 0.000 1.664 168 C HN 1.168 nan 8.230 nan 0.000 0.457 169 G N 0.521 109.353 108.800 0.053 0.000 2.337 169 G HA2 0.390 4.446 3.960 0.160 0.000 0.197 169 G HA3 0.390 4.446 3.960 0.160 0.000 0.197 169 G C -0.718 174.224 174.900 0.070 0.000 1.238 169 G CA 0.046 45.185 45.100 0.065 0.000 1.119 169 G HN 1.674 nan 8.290 nan 0.000 0.514 170 T N 1.377 115.998 114.554 0.111 0.000 2.949 170 T HA 0.464 4.911 4.350 0.160 0.000 0.300 170 T C 1.191 176.015 174.700 0.207 0.000 0.988 170 T CA -0.468 61.720 62.100 0.146 0.000 0.993 170 T CB 1.613 70.572 68.868 0.152 0.000 0.984 170 T HN 0.594 nan 8.240 nan 0.000 0.442 171 L N 4.750 126.054 121.223 0.135 0.000 2.034 171 L HA -0.045 4.391 4.340 0.160 0.000 0.217 171 L C -0.574 176.376 176.870 0.135 0.000 1.077 171 L CA 1.892 56.794 54.840 0.103 0.000 0.769 171 L CB -1.672 40.426 42.059 0.065 0.000 0.890 171 L HN 0.462 nan 8.230 nan 0.000 0.435 172 P HA -0.173 nan 4.420 nan 0.000 0.221 172 P C 0.971 178.172 177.300 -0.165 0.000 1.145 172 P CA 1.530 64.590 63.100 -0.066 0.000 0.795 172 P CB -0.120 31.416 31.700 -0.273 0.000 0.775 173 Y N -2.507 117.889 120.300 0.159 0.000 2.449 173 Y HA 0.167 4.719 4.550 0.003 0.000 0.254 173 Y C 1.181 177.264 175.900 0.305 0.000 1.140 173 Y CA -0.367 57.864 58.100 0.219 0.000 1.272 173 Y CB 0.064 38.602 38.460 0.130 0.000 1.114 173 Y HN -0.318 nan 8.280 nan 0.000 0.525 174 V N 1.355 121.443 119.914 0.289 0.000 2.649 174 V HA 0.490 4.706 4.120 0.160 0.000 0.292 174 V C 0.426 176.380 176.094 -0.234 0.000 1.055 174 V CA -0.875 61.461 62.300 0.060 0.000 1.023 174 V CB 0.909 32.732 31.823 -0.001 0.000 0.992 174 V HN 0.249 nan 8.190 nan 0.000 0.480 175 A N 7.619 130.096 122.820 -0.573 0.000 2.302 175 A HA 0.602 5.018 4.320 0.160 0.000 0.285 175 A C -1.239 175.778 177.584 -0.946 0.000 1.105 175 A CA -1.283 49.951 52.037 -1.337 0.000 0.816 175 A CB 0.387 18.832 19.000 -0.925 0.000 1.067 175 A HN 0.683 nan 8.150 nan 0.000 0.489 176 P HA -0.192 nan 4.420 nan 0.000 0.217 176 P C 1.026 178.052 177.300 -0.458 0.000 1.150 176 P CA 1.507 64.208 63.100 -0.665 0.000 0.832 176 P CB 0.044 31.392 31.700 -0.587 0.000 0.787 177 E N 0.931 120.865 120.200 -0.442 0.000 2.265 177 E HA -0.159 4.287 4.350 0.160 0.000 0.196 177 E C 1.880 178.164 176.600 -0.526 0.000 0.996 177 E CA 1.061 57.254 56.400 -0.344 0.000 0.832 177 E CB -1.110 28.448 29.700 -0.236 0.000 0.756 177 E HN 0.215 nan 8.360 nan 0.000 0.491 178 L N 0.153 120.912 121.223 -0.773 0.000 2.217 178 L HA 0.056 4.492 4.340 0.160 0.000 0.211 178 L C 2.014 178.641 176.870 -0.404 0.000 1.107 178 L CA 1.305 55.556 54.840 -0.981 0.000 0.783 178 L CB -0.787 40.624 42.059 -1.080 0.000 0.919 178 L HN 0.074 nan 8.230 nan 0.000 0.442 179 L N -1.130 119.907 121.223 -0.311 0.000 2.446 179 L HA 0.105 4.541 4.340 0.160 0.000 0.219 179 L C 2.227 179.019 176.870 -0.129 0.000 1.116 179 L CA 0.506 55.238 54.840 -0.180 0.000 0.844 179 L CB -0.393 41.559 42.059 -0.178 0.000 0.970 179 L HN 0.219 nan 8.230 nan 0.000 0.457 180 K N -0.438 119.876 120.400 -0.143 0.000 2.287 180 K HA 0.177 4.593 4.320 0.160 0.000 0.199 180 K C 0.365 176.948 176.600 -0.027 0.000 1.061 180 K CA 0.129 56.368 56.287 -0.080 0.000 0.976 180 K CB 0.512 32.960 32.500 -0.087 0.000 0.898 180 K HN 0.067 nan 8.250 nan 0.000 0.492 181 R N 1.019 121.519 120.500 -0.001 0.000 2.474 181 R HA 0.306 4.742 4.340 0.160 0.000 0.295 181 R C 0.695 177.094 176.300 0.164 0.000 0.980 181 R CA -0.376 55.773 56.100 0.082 0.000 0.934 181 R CB 1.067 31.443 30.300 0.126 0.000 1.101 181 R HN 0.061 nan 8.270 nan 0.000 0.469 182 R N 1.043 121.603 120.500 0.100 0.000 2.073 182 R HA -0.077 4.359 4.340 0.160 0.000 0.234 182 R C 0.147 176.472 176.300 0.041 0.000 1.134 182 R CA 1.476 57.617 56.100 0.068 0.000 0.952 182 R CB 0.274 30.582 30.300 0.014 0.000 0.850 182 R HN 0.607 nan 8.270 nan 0.000 0.433 183 E N -0.614 119.586 120.200 -0.001 0.000 2.336 183 E HA 0.426 4.873 4.350 0.160 0.000 0.267 183 E C -1.176 175.367 176.600 -0.095 0.000 0.906 183 E CA -0.699 55.564 56.400 -0.230 0.000 0.781 183 E CB 2.228 31.797 29.700 -0.218 0.000 1.261 183 E HN -0.051 nan 8.360 nan 0.000 0.436 184 F N -2.318 117.554 119.950 -0.129 0.000 2.744 184 F HA 0.348 4.974 4.527 0.166 0.000 0.311 184 F C -0.743 174.958 175.800 -0.165 0.000 1.144 184 F CA -1.213 56.707 58.000 -0.133 0.000 0.938 184 F CB 0.638 39.595 39.000 -0.071 0.000 1.292 184 F HN 0.285 nan 8.300 nan 0.000 0.444 185 H N 1.316 120.481 119.070 0.158 0.000 2.732 185 H HA 0.461 5.111 4.556 0.158 0.000 0.351 185 H C 0.728 176.091 175.328 0.059 0.000 1.090 185 H CA 0.665 56.747 56.048 0.056 0.000 1.431 185 H CB 1.960 31.744 29.762 0.035 0.000 1.447 185 H HN 0.950 nan 8.280 nan 0.000 0.582 186 A N 3.565 126.382 122.820 -0.005 0.000 1.897 186 A HA -0.126 4.291 4.320 0.160 0.000 0.215 186 A C 2.123 179.540 177.584 -0.279 0.000 1.181 186 A CA 1.247 53.177 52.037 -0.178 0.000 0.620 186 A CB -0.189 18.512 19.000 -0.499 0.000 0.821 186 A HN 0.799 nan 8.150 nan 0.000 0.443 187 E N -0.374 119.548 120.200 -0.463 0.000 2.047 187 E HA -0.123 4.323 4.350 0.160 0.000 0.191 187 E C -0.692 175.891 176.600 -0.029 0.000 0.987 187 E CA 1.298 57.416 56.400 -0.470 0.000 0.799 187 E CB -0.876 28.512 29.700 -0.519 0.000 0.752 187 E HN 0.454 nan 8.360 nan 0.000 0.449 188 P HA -0.132 nan 4.420 nan 0.000 0.221 188 P C 1.235 178.644 177.300 0.182 0.000 1.145 188 P CA 0.898 64.077 63.100 0.131 0.000 0.795 188 P CB 0.121 31.896 31.700 0.126 0.000 0.775 189 V N -0.002 119.989 119.914 0.129 0.000 2.346 189 V HA -0.176 4.040 4.120 0.160 0.000 0.244 189 V C 2.030 178.248 176.094 0.207 0.000 1.037 189 V CA 1.905 64.278 62.300 0.122 0.000 1.029 189 V CB -1.082 30.776 31.823 0.059 0.000 0.663 189 V HN 0.073 nan 8.190 nan 0.000 0.454 190 D N 0.286 120.805 120.400 0.198 0.000 2.123 190 D HA -0.145 4.591 4.640 0.160 0.000 0.196 190 D C 2.171 178.616 176.300 0.241 0.000 0.992 190 D CA 1.316 55.457 54.000 0.234 0.000 0.833 190 D CB -0.234 40.761 40.800 0.325 0.000 0.954 190 D HN 0.292 nan 8.370 nan 0.000 0.455 191 V N 0.873 120.942 119.914 0.260 0.000 2.343 191 V HA -0.201 4.015 4.120 0.160 0.000 0.247 191 V C 2.179 178.447 176.094 0.290 0.000 1.051 191 V CA 1.291 63.739 62.300 0.246 0.000 1.036 191 V CB -0.450 31.510 31.823 0.228 0.000 0.654 191 V HN 0.398 nan 8.190 nan 0.000 0.451 192 W N 1.719 123.107 121.300 0.148 0.000 2.355 192 W HA -0.239 4.544 4.660 0.205 0.000 0.309 192 W C 2.761 179.381 176.519 0.169 0.000 1.206 192 W CA 2.565 60.004 57.345 0.157 0.000 1.284 192 W CB -0.624 28.915 29.460 0.131 0.000 1.145 192 W HN 0.506 nan 8.180 nan 0.000 0.502 193 S N 0.021 115.994 115.700 0.455 0.000 2.402 193 S HA -0.200 4.366 4.470 0.160 0.000 0.229 193 S C 1.974 176.725 174.600 0.252 0.000 1.021 193 S CA 1.468 59.896 58.200 0.379 0.000 0.974 193 S CB -1.289 62.114 63.200 0.340 0.000 0.800 193 S HN 0.256 nan 8.310 nan 0.000 0.484 194 C N 1.954 121.382 119.300 0.213 0.000 2.422 194 C HA 0.132 4.688 4.460 0.160 0.000 0.279 194 C C 3.032 178.189 174.990 0.277 0.000 1.305 194 C CA 0.293 59.457 59.018 0.243 0.000 1.757 194 C CB -1.925 25.952 27.740 0.228 0.000 1.962 194 C HN 0.767 nan 8.230 nan 0.000 0.499 195 G N 0.932 109.815 108.800 0.137 0.000 2.418 195 G HA2 -0.139 3.917 3.960 0.160 0.000 0.217 195 G HA3 -0.139 3.917 3.960 0.160 0.000 0.217 195 G C 1.387 176.203 174.900 -0.141 0.000 1.158 195 G CA 0.745 45.820 45.100 -0.042 0.000 0.771 195 G HN 0.407 nan 8.290 nan 0.000 0.545 196 I N 0.886 121.378 120.570 -0.129 0.000 2.315 196 I HA -0.078 4.188 4.170 0.160 0.000 0.248 196 I C 2.941 179.029 176.117 -0.049 0.000 1.117 196 I CA 0.613 61.803 61.300 -0.184 0.000 1.404 196 I CB -1.106 36.810 38.000 -0.141 0.000 1.071 196 I HN 0.026 nan 8.210 nan 0.000 0.419 197 V N 1.025 121.019 119.914 0.133 0.000 2.332 197 V HA -0.268 3.948 4.120 0.160 0.000 0.248 197 V C 2.602 178.729 176.094 0.054 0.000 1.055 197 V CA 1.466 63.856 62.300 0.151 0.000 1.038 197 V CB -0.495 31.433 31.823 0.175 0.000 0.651 197 V HN 0.372 nan 8.190 nan 0.000 0.450 198 L N -0.351 120.891 121.223 0.032 0.000 2.046 198 L HA -0.201 4.235 4.340 0.160 0.000 0.208 198 L C 2.599 179.351 176.870 -0.197 0.000 1.077 198 L CA 2.248 57.024 54.840 -0.107 0.000 0.747 198 L CB -0.579 41.277 42.059 -0.340 0.000 0.896 198 L HN 0.416 nan 8.230 nan 0.000 0.432 199 T N 0.018 114.434 114.554 -0.230 0.000 2.652 199 T HA -0.220 4.226 4.350 0.160 0.000 0.267 199 T C 1.895 176.417 174.700 -0.297 0.000 1.039 199 T CA 1.456 63.374 62.100 -0.304 0.000 1.153 199 T CB -0.357 68.268 68.868 -0.405 0.000 0.863 199 T HN 0.540 nan 8.240 nan 0.000 0.428 200 A N 1.413 124.088 122.820 -0.242 0.000 1.908 200 A HA -0.116 4.300 4.320 0.160 0.000 0.218 200 A C 2.360 179.850 177.584 -0.157 0.000 1.181 200 A CA 1.776 53.694 52.037 -0.199 0.000 0.627 200 A CB -0.732 18.208 19.000 -0.100 0.000 0.818 200 A HN 0.482 nan 8.150 nan 0.000 0.445 201 M N -1.049 118.490 119.600 -0.102 0.000 2.229 201 M HA -0.025 4.551 4.480 0.160 0.000 0.264 201 M C 1.749 178.003 176.300 -0.076 0.000 1.063 201 M CA 1.177 56.444 55.300 -0.054 0.000 1.114 201 M CB -0.275 32.347 32.600 0.037 0.000 1.387 201 M HN 0.358 nan 8.290 nan 0.000 0.420 202 L N -1.370 119.773 121.223 -0.133 0.000 2.477 202 L HA 0.119 4.556 4.340 0.160 0.000 0.220 202 L C 2.066 178.837 176.870 -0.164 0.000 1.106 202 L CA 0.193 54.945 54.840 -0.146 0.000 0.851 202 L CB -0.164 41.768 42.059 -0.212 0.000 0.994 202 L HN 0.200 nan 8.230 nan 0.000 0.462 203 A N -1.232 121.465 122.820 -0.206 0.000 2.312 203 A HA 0.444 4.860 4.320 0.160 0.000 0.215 203 A C 1.578 179.032 177.584 -0.216 0.000 1.256 203 A CA 0.598 52.496 52.037 -0.231 0.000 0.966 203 A CB 0.383 19.180 19.000 -0.337 0.000 1.053 203 A HN 0.320 nan 8.150 nan 0.000 0.510 204 G N 0.326 109.002 108.800 -0.206 0.000 2.160 204 G HA2 -0.233 3.823 3.960 0.160 0.000 0.251 204 G HA3 -0.233 3.823 3.960 0.160 0.000 0.251 204 G C -0.116 174.652 174.900 -0.219 0.000 1.008 204 G CA 0.975 45.956 45.100 -0.198 0.000 0.724 204 G HN 1.393 nan 8.290 nan 0.000 0.514 205 E N -1.028 119.013 120.200 -0.265 0.000 2.390 205 E HA 0.618 5.064 4.350 0.160 0.000 0.280 205 E C -1.145 175.227 176.600 -0.380 0.000 0.992 205 E CA -1.396 54.834 56.400 -0.283 0.000 0.790 205 E CB 0.858 30.394 29.700 -0.275 0.000 1.248 205 E HN 0.023 nan 8.360 nan 0.000 0.447 206 L N 3.586 124.587 121.223 -0.370 0.000 2.326 206 L HA 0.303 4.739 4.340 0.160 0.000 0.278 206 L C -1.130 175.381 176.870 -0.598 0.000 1.092 206 L CA -2.352 52.190 54.840 -0.498 0.000 0.810 206 L CB 0.433 42.242 42.059 -0.417 0.000 1.153 206 L HN 0.673 nan 8.230 nan 0.000 0.439 207 P HA -0.089 nan 4.420 nan 0.000 0.217 207 P C -0.703 176.334 177.300 -0.439 0.000 1.151 207 P CA 1.085 63.620 63.100 -0.941 0.000 0.828 207 P CB 0.261 31.006 31.700 -1.592 0.000 0.788 208 W N -2.426 118.821 121.300 -0.090 0.000 3.146 208 W HA 0.408 5.178 4.660 0.183 0.000 0.319 208 W C 0.080 176.568 176.519 -0.051 0.000 1.258 208 W CA -0.837 56.498 57.345 -0.016 0.000 1.189 208 W CB -0.446 29.074 29.460 0.099 0.000 1.412 208 W HN -0.432 nan 8.180 nan 0.000 0.567 209 D N 0.634 121.176 120.400 0.237 0.000 2.144 209 D HA -0.112 4.624 4.640 0.160 0.000 0.199 209 D C 0.371 176.778 176.300 0.178 0.000 0.984 209 D CA 1.746 55.829 54.000 0.139 0.000 0.834 209 D CB 0.292 41.148 40.800 0.095 0.000 0.955 209 D HN 0.545 nan 8.370 nan 0.000 0.465 210 Q N -1.461 118.483 119.800 0.240 0.000 2.545 210 Q HA 0.291 4.727 4.340 0.160 0.000 0.273 210 Q C -3.062 172.841 176.000 -0.163 0.000 0.975 210 Q CA -1.534 54.334 55.803 0.107 0.000 0.876 210 Q CB 2.087 30.829 28.738 0.006 0.000 1.472 210 Q HN -0.207 nan 8.270 nan 0.000 0.389 211 P HA 0.099 nan 4.420 nan 0.000 0.225 211 P C -0.804 175.926 177.300 -0.949 0.000 1.768 211 P CA 0.139 62.462 63.100 -1.296 0.000 0.943 211 P CB 0.044 31.083 31.700 -1.101 0.000 1.936 212 S N 0.648 116.079 115.700 -0.448 0.000 2.537 212 S HA 0.211 4.777 4.470 0.160 0.000 0.301 212 S C 0.975 175.604 174.600 0.048 0.000 1.092 212 S CA -0.586 57.519 58.200 -0.158 0.000 1.048 212 S CB 1.259 64.405 63.200 -0.090 0.000 1.053 212 S HN 0.131 nan 8.310 nan 0.000 0.501 213 D N 1.840 122.282 120.400 0.071 0.000 2.271 213 D HA -0.100 4.636 4.640 0.160 0.000 0.207 213 D C 1.596 177.930 176.300 0.057 0.000 0.983 213 D CA 1.229 55.279 54.000 0.083 0.000 0.878 213 D CB -0.274 40.551 40.800 0.041 0.000 0.920 213 D HN 0.563 nan 8.370 nan 0.000 0.479 214 S N -0.839 114.883 115.700 0.037 0.000 2.743 214 S HA 0.103 4.669 4.470 0.160 0.000 0.230 214 S C 0.408 175.038 174.600 0.050 0.000 0.950 214 S CA -0.768 57.452 58.200 0.033 0.000 0.976 214 S CB -0.527 62.684 63.200 0.017 0.000 0.779 214 S HN 0.239 nan 8.310 nan 0.000 0.487 215 C N 1.594 120.941 119.300 0.077 0.000 2.407 215 C HA 0.532 5.088 4.460 0.160 0.000 0.328 215 C C 1.255 176.331 174.990 0.143 0.000 1.137 215 C CA -0.459 58.623 59.018 0.108 0.000 1.390 215 C CB 0.729 28.532 27.740 0.105 0.000 1.989 215 C HN 0.608 nan 8.230 nan 0.000 0.432 216 Q N 2.367 122.241 119.800 0.122 0.000 2.170 216 Q HA -0.113 4.324 4.340 0.160 0.000 0.203 216 Q C 1.619 177.717 176.000 0.162 0.000 0.976 216 Q CA 2.177 58.048 55.803 0.113 0.000 0.858 216 Q CB 0.136 28.927 28.738 0.088 0.000 0.907 216 Q HN 0.885 nan 8.270 nan 0.000 0.433 217 E N -1.231 119.106 120.200 0.227 0.000 2.110 217 E HA -0.167 4.279 4.350 0.160 0.000 0.193 217 E C 1.476 178.363 176.600 0.479 0.000 0.988 217 E CA 1.175 57.779 56.400 0.340 0.000 0.804 217 E CB -0.433 29.490 29.700 0.373 0.000 0.745 217 E HN 0.456 nan 8.360 nan 0.000 0.458 218 Y N 0.902 121.328 120.300 0.210 0.000 2.200 218 Y HA -0.134 4.509 4.550 0.156 0.000 0.290 218 Y C 2.136 178.051 175.900 0.025 0.000 1.137 218 Y CA 1.392 59.435 58.100 -0.096 0.000 1.163 218 Y CB -0.236 37.925 38.460 -0.498 0.000 0.988 218 Y HN -0.064 nan 8.280 nan 0.000 0.518 219 S N 0.145 115.811 115.700 -0.056 0.000 2.423 219 S HA -0.157 4.410 4.470 0.160 0.000 0.231 219 S C 1.444 176.003 174.600 -0.067 0.000 1.014 219 S CA 1.262 59.392 58.200 -0.118 0.000 0.965 219 S CB -0.262 62.927 63.200 -0.018 0.000 0.785 219 S HN 0.519 nan 8.310 nan 0.000 0.495 220 D N 0.488 120.920 120.400 0.054 0.000 2.117 220 D HA -0.081 4.655 4.640 0.160 0.000 0.198 220 D C 1.471 177.826 176.300 0.092 0.000 0.982 220 D CA 0.546 54.596 54.000 0.083 0.000 0.828 220 D CB -0.291 40.597 40.800 0.147 0.000 0.967 220 D HN 0.510 nan 8.370 nan 0.000 0.464 221 W N 2.131 123.415 121.300 -0.027 0.000 2.335 221 W HA -0.195 4.588 4.660 0.206 0.000 0.311 221 W C 1.666 178.047 176.519 -0.230 0.000 1.213 221 W CA 1.068 58.341 57.345 -0.120 0.000 1.274 221 W CB -0.000 29.511 29.460 0.085 0.000 1.148 221 W HN -0.034 nan 8.180 nan 0.000 0.498 222 K N 0.232 120.389 120.400 -0.405 0.000 2.211 222 K HA -0.196 4.220 4.320 0.160 0.000 0.204 222 K C 1.536 177.935 176.600 -0.336 0.000 1.047 222 K CA 1.625 57.646 56.287 -0.444 0.000 0.935 222 K CB -0.299 31.968 32.500 -0.389 0.000 0.728 222 K HN 0.275 nan 8.250 nan 0.000 0.452 223 E N 0.368 120.422 120.200 -0.242 0.000 2.489 223 E HA -0.012 4.434 4.350 0.160 0.000 0.193 223 E C -0.369 176.130 176.600 -0.170 0.000 1.057 223 E CA -0.001 56.300 56.400 -0.165 0.000 0.866 223 E CB 0.267 29.918 29.700 -0.082 0.000 0.916 223 E HN 0.043 nan 8.360 nan 0.000 0.500 224 K N 0.530 120.765 120.400 -0.274 0.000 3.230 224 K HA -0.178 4.238 4.320 0.160 0.000 0.285 224 K C -0.795 175.742 176.600 -0.106 0.000 1.196 224 K CA 0.523 56.659 56.287 -0.252 0.000 0.838 224 K CB -1.131 31.228 32.500 -0.236 0.000 1.262 224 K HN 0.054 nan 8.250 nan 0.000 0.492 225 K N 0.826 121.160 120.400 -0.110 0.000 2.480 225 K HA 0.041 4.457 4.320 0.160 0.000 0.241 225 K C 0.734 177.186 176.600 -0.247 0.000 1.261 225 K CA 0.665 56.810 56.287 -0.236 0.000 1.193 225 K CB -0.083 32.211 32.500 -0.344 0.000 1.598 225 K HN 0.311 nan 8.250 nan 0.000 0.278 226 T N -2.542 111.995 114.554 -0.028 0.000 3.252 226 T HA -0.058 4.388 4.350 0.160 0.000 0.250 226 T C 1.358 176.169 174.700 0.186 0.000 1.123 226 T CA -0.010 62.172 62.100 0.138 0.000 1.006 226 T CB -0.573 68.374 68.868 0.132 0.000 0.992 226 T HN 0.542 nan 8.240 nan 0.000 0.547 227 Y N 0.368 120.768 120.300 0.166 0.000 2.546 227 Y HA 0.551 5.200 4.550 0.165 0.000 0.287 227 Y C 0.505 176.480 175.900 0.125 0.000 1.158 227 Y CA -1.179 56.992 58.100 0.120 0.000 1.307 227 Y CB -0.562 37.944 38.460 0.077 0.000 1.036 227 Y HN 0.138 nan 8.280 nan 0.000 0.532 228 L N 1.206 122.348 121.223 -0.136 0.000 2.416 228 L HA 0.281 4.717 4.340 0.160 0.000 0.262 228 L C 0.068 176.936 176.870 -0.005 0.000 1.093 228 L CA -1.034 53.780 54.840 -0.042 0.000 0.801 228 L CB 0.400 42.390 42.059 -0.115 0.000 1.191 228 L HN 0.093 nan 8.230 nan 0.000 0.459 229 N N 1.816 120.465 118.700 -0.085 0.000 2.453 229 N HA 0.102 4.938 4.740 0.160 0.000 0.253 229 N C -1.780 173.445 175.510 -0.474 0.000 1.252 229 N CA -1.050 51.861 53.050 -0.233 0.000 0.917 229 N CB 0.717 39.091 38.487 -0.189 0.000 1.117 229 N HN 0.377 nan 8.380 nan 0.000 0.442 230 P HA 0.084 nan 4.420 nan 0.000 0.255 230 P C 0.534 177.483 177.300 -0.585 0.000 1.248 230 P CA 0.461 63.123 63.100 -0.730 0.000 0.807 230 P CB 0.001 31.174 31.700 -0.878 0.000 1.150 231 W N 2.364 123.589 121.300 -0.125 0.000 2.467 231 W HA -0.007 4.728 4.660 0.125 0.000 0.275 231 W C 2.191 178.670 176.519 -0.066 0.000 1.239 231 W CA 0.453 57.737 57.345 -0.101 0.000 1.266 231 W CB -0.637 28.822 29.460 -0.002 0.000 1.112 231 W HN 0.031 nan 8.180 nan 0.000 0.576 232 K N 1.188 121.649 120.400 0.100 0.000 2.283 232 K HA -0.035 4.381 4.320 0.160 0.000 0.202 232 K C 1.350 177.958 176.600 0.013 0.000 1.048 232 K CA 1.099 57.432 56.287 0.076 0.000 0.948 232 K CB -0.475 32.070 32.500 0.075 0.000 0.742 232 K HN 0.134 nan 8.250 nan 0.000 0.458 233 K N 0.651 121.021 120.400 -0.049 0.000 2.486 233 K HA 0.104 4.520 4.320 0.160 0.000 0.194 233 K C 1.729 178.289 176.600 -0.067 0.000 1.033 233 K CA 0.422 56.667 56.287 -0.070 0.000 1.004 233 K CB 0.024 32.453 32.500 -0.119 0.000 0.798 233 K HN 0.205 nan 8.250 nan 0.000 0.495 234 I N 0.168 120.709 120.570 -0.049 0.000 2.385 234 I HA -0.073 4.193 4.170 0.160 0.000 0.244 234 I C -0.190 175.874 176.117 -0.090 0.000 1.089 234 I CA 0.448 61.697 61.300 -0.085 0.000 1.410 234 I CB 0.216 38.169 38.000 -0.079 0.000 1.117 234 I HN 0.198 nan 8.210 nan 0.000 0.429 235 D N -1.323 119.047 120.400 -0.049 0.000 10.327 235 D HA -0.161 4.576 4.640 0.160 0.000 0.281 235 D C 0.940 177.210 176.300 -0.050 0.000 2.922 235 D CA 0.604 54.581 54.000 -0.039 0.000 2.796 235 D CB 0.088 40.865 40.800 -0.039 0.000 1.091 235 D HN 0.215 nan 8.370 nan 0.000 0.820 236 S N 2.632 118.331 115.700 -0.002 0.000 2.370 236 S HA -0.179 4.387 4.470 0.160 0.000 0.226 236 S C 2.194 176.797 174.600 0.005 0.000 1.033 236 S CA 1.937 60.147 58.200 0.018 0.000 1.011 236 S CB -0.438 62.786 63.200 0.040 0.000 0.852 236 S HN 0.846 nan 8.310 nan 0.000 0.457 237 A N 3.551 126.380 122.820 0.014 0.000 1.841 237 A HA 0.041 4.457 4.320 0.160 0.000 0.216 237 A C 0.429 177.950 177.584 -0.105 0.000 1.199 237 A CA 1.625 53.696 52.037 0.057 0.000 0.621 237 A CB -1.878 17.261 19.000 0.232 0.000 0.835 237 A HN 0.611 nan 8.150 nan 0.000 0.445 238 P HA -0.127 nan 4.420 nan 0.000 0.220 238 P C 1.672 178.710 177.300 -0.437 0.000 1.148 238 P CA 0.807 63.346 63.100 -0.934 0.000 0.803 238 P CB -0.167 30.626 31.700 -1.513 0.000 0.782 239 L N -0.826 120.249 121.223 -0.247 0.000 2.141 239 L HA -0.105 4.331 4.340 0.160 0.000 0.209 239 L C 2.371 179.216 176.870 -0.041 0.000 1.094 239 L CA 1.440 56.208 54.840 -0.120 0.000 0.763 239 L CB -0.626 41.414 42.059 -0.032 0.000 0.908 239 L HN -0.048 nan 8.230 nan 0.000 0.437 240 A N -0.508 122.325 122.820 0.021 0.000 1.968 240 A HA -0.197 4.219 4.320 0.160 0.000 0.217 240 A C 2.064 179.709 177.584 0.102 0.000 1.169 240 A CA 1.254 53.359 52.037 0.114 0.000 0.638 240 A CB -0.533 18.525 19.000 0.097 0.000 0.812 240 A HN 0.397 nan 8.150 nan 0.000 0.446 241 L N -0.707 120.545 121.223 0.048 0.000 2.017 241 L HA -0.096 4.340 4.340 0.160 0.000 0.208 241 L C 2.062 178.952 176.870 0.033 0.000 1.073 241 L CA 1.633 56.514 54.840 0.068 0.000 0.745 241 L CB -0.628 41.475 42.059 0.072 0.000 0.894 241 L HN 0.238 nan 8.230 nan 0.000 0.432 242 L N -0.531 120.655 121.223 -0.061 0.000 2.079 242 L HA -0.231 4.205 4.340 0.160 0.000 0.210 242 L C 2.510 179.428 176.870 0.080 0.000 1.081 242 L CA 1.806 56.596 54.840 -0.083 0.000 0.752 242 L CB -1.329 40.617 42.059 -0.188 0.000 0.896 242 L HN 0.464 nan 8.230 nan 0.000 0.433 243 H N -1.058 118.094 119.070 0.136 0.000 2.456 243 H HA -0.108 4.549 4.556 0.169 0.000 0.296 243 H C 1.951 177.326 175.328 0.078 0.000 1.079 243 H CA 1.124 57.236 56.048 0.107 0.000 1.322 243 H CB 0.315 30.043 29.762 -0.057 0.000 1.388 243 H HN 0.300 nan 8.280 nan 0.000 0.538 244 K N -0.185 120.331 120.400 0.194 0.000 2.243 244 K HA 0.016 4.432 4.320 0.160 0.000 0.201 244 K C 1.680 178.373 176.600 0.154 0.000 1.051 244 K CA 0.700 57.075 56.287 0.147 0.000 0.970 244 K CB 0.428 33.002 32.500 0.124 0.000 0.755 244 K HN 0.281 nan 8.250 nan 0.000 0.465 245 I N 0.830 121.479 120.570 0.133 0.000 2.400 245 I HA -0.123 4.143 4.170 0.160 0.000 0.248 245 I C 0.987 177.149 176.117 0.075 0.000 1.109 245 I CA 0.716 62.082 61.300 0.110 0.000 1.425 245 I CB 0.218 38.256 38.000 0.063 0.000 1.094 245 I HN -0.003 nan 8.210 nan 0.000 0.425 246 L N 2.249 123.485 121.223 0.023 0.000 2.796 246 L HA 0.206 4.642 4.340 0.160 0.000 0.235 246 L C -0.647 176.473 176.870 0.416 0.000 1.344 246 L CA -0.312 54.444 54.840 -0.139 0.000 1.245 246 L CB -0.136 41.757 42.059 -0.276 0.000 1.556 246 L HN -0.055 nan 8.230 nan 0.000 0.423 247 V N 0.526 120.719 119.914 0.465 0.000 2.370 247 V HA 0.067 4.283 4.120 0.160 0.000 0.279 247 V C 1.262 177.675 176.094 0.532 0.000 1.029 247 V CA -0.311 62.236 62.300 0.412 0.000 0.870 247 V CB 1.894 33.867 31.823 0.249 0.000 0.984 247 V HN 0.533 nan 8.190 nan 0.000 0.451 248 E N 4.102 124.557 120.200 0.425 0.000 2.058 248 E HA -0.199 4.248 4.350 0.160 0.000 0.194 248 E C 1.104 177.795 176.600 0.151 0.000 0.997 248 E CA 0.849 57.436 56.400 0.312 0.000 0.801 248 E CB 0.092 29.930 29.700 0.231 0.000 0.746 248 E HN 0.708 nan 8.360 nan 0.000 0.450 249 N N 1.100 119.878 118.700 0.130 0.000 2.416 249 N HA -0.011 4.826 4.740 0.160 0.000 0.265 249 N C -1.874 173.704 175.510 0.114 0.000 1.195 249 N CA -1.461 51.644 53.050 0.091 0.000 0.943 249 N CB 1.301 39.831 38.487 0.071 0.000 1.115 249 N HN 0.039 nan 8.380 nan 0.000 0.481 250 P HA -0.042 nan 4.420 nan 0.000 0.226 250 P C 0.529 177.893 177.300 0.106 0.000 1.153 250 P CA 0.838 64.010 63.100 0.118 0.000 0.777 250 P CB 0.379 32.142 31.700 0.106 0.000 0.794 251 S N 0.060 115.813 115.700 0.089 0.000 2.446 251 S HA 0.118 4.684 4.470 0.160 0.000 0.225 251 S C 2.098 176.733 174.600 0.059 0.000 1.016 251 S CA 0.794 59.031 58.200 0.062 0.000 0.943 251 S CB -0.493 62.742 63.200 0.058 0.000 0.786 251 S HN 0.188 nan 8.310 nan 0.000 0.508 252 A N 1.486 124.350 122.820 0.072 0.000 2.123 252 A HA 0.153 4.569 4.320 0.160 0.000 0.214 252 A C 1.219 178.859 177.584 0.094 0.000 1.152 252 A CA 0.028 52.107 52.037 0.071 0.000 0.728 252 A CB -0.240 18.800 19.000 0.065 0.000 0.814 252 A HN 0.382 nan 8.150 nan 0.000 0.464 253 R N 0.437 121.012 120.500 0.126 0.000 2.623 253 R HA 0.246 4.682 4.340 0.160 0.000 0.271 253 R C 0.028 176.404 176.300 0.127 0.000 1.043 253 R CA -0.241 55.957 56.100 0.162 0.000 1.083 253 R CB 0.122 30.554 30.300 0.221 0.000 0.974 253 R HN 0.432 nan 8.270 nan 0.000 0.436 254 I N 3.633 124.280 120.570 0.129 0.000 2.872 254 I HA -0.061 4.205 4.170 0.160 0.000 0.291 254 I C 0.379 176.559 176.117 0.105 0.000 1.216 254 I CA 0.549 61.913 61.300 0.106 0.000 1.424 254 I CB 0.767 38.835 38.000 0.112 0.000 1.351 254 I HN 0.854 nan 8.210 nan 0.000 0.592 255 T N 4.081 118.682 114.554 0.079 0.000 2.912 255 T HA 0.358 4.804 4.350 0.160 0.000 0.280 255 T C 1.315 176.052 174.700 0.062 0.000 0.989 255 T CA -0.686 61.459 62.100 0.074 0.000 0.995 255 T CB 1.474 70.374 68.868 0.054 0.000 1.077 255 T HN 0.542 nan 8.240 nan 0.000 0.531 256 I N 1.183 121.791 120.570 0.062 0.000 2.163 256 I HA -0.061 4.205 4.170 0.160 0.000 0.243 256 I C -0.688 175.413 176.117 -0.027 0.000 1.085 256 I CA 1.079 62.389 61.300 0.018 0.000 1.347 256 I CB -1.262 36.755 38.000 0.028 0.000 1.044 256 I HN 0.535 nan 8.210 nan 0.000 0.408 257 P HA -0.180 nan 4.420 nan 0.000 0.216 257 P C 0.937 178.220 177.300 -0.029 0.000 1.153 257 P CA 1.579 64.670 63.100 -0.015 0.000 0.858 257 P CB -0.060 31.646 31.700 0.010 0.000 0.789 258 D N -1.275 119.121 120.400 -0.006 0.000 2.224 258 D HA -0.039 4.697 4.640 0.160 0.000 0.205 258 D C 1.954 178.246 176.300 -0.013 0.000 0.965 258 D CA 0.709 54.711 54.000 0.003 0.000 0.852 258 D CB -0.552 40.266 40.800 0.030 0.000 0.947 258 D HN 0.207 nan 8.370 nan 0.000 0.494 259 I N 0.786 121.332 120.570 -0.040 0.000 2.226 259 I HA -0.235 4.031 4.170 0.160 0.000 0.245 259 I C 2.000 177.886 176.117 -0.385 0.000 1.100 259 I CA 1.100 62.351 61.300 -0.081 0.000 1.374 259 I CB -0.071 37.919 38.000 -0.017 0.000 1.057 259 I HN -0.120 nan 8.210 nan 0.000 0.413 260 K N 0.764 120.877 120.400 -0.478 0.000 2.442 260 K HA -0.130 4.287 4.320 0.160 0.000 0.198 260 K C 1.511 178.027 176.600 -0.140 0.000 1.044 260 K CA 0.922 56.876 56.287 -0.556 0.000 0.948 260 K CB 0.005 32.351 32.500 -0.256 0.000 0.762 260 K HN 0.309 nan 8.250 nan 0.000 0.472 261 K N 0.547 120.912 120.400 -0.059 0.000 2.358 261 K HA 0.019 4.435 4.320 0.160 0.000 0.197 261 K C -0.127 176.523 176.600 0.084 0.000 1.025 261 K CA -0.106 56.200 56.287 0.032 0.000 1.104 261 K CB 0.343 32.858 32.500 0.026 0.000 0.855 261 K HN 0.123 nan 8.250 nan 0.000 0.531 262 D N 0.740 121.206 120.400 0.110 0.000 2.372 262 D HA -0.001 4.735 4.640 0.160 0.000 0.243 262 D C 1.157 177.604 176.300 0.245 0.000 1.121 262 D CA -0.127 53.984 54.000 0.186 0.000 0.898 262 D CB 1.057 42.002 40.800 0.241 0.000 1.202 262 D HN -0.078 nan 8.370 nan 0.000 0.428 263 R N 2.571 123.204 120.500 0.221 0.000 2.066 263 R HA -0.116 4.320 4.340 0.160 0.000 0.232 263 R C 1.708 178.156 176.300 0.246 0.000 1.131 263 R CA 1.151 57.370 56.100 0.199 0.000 0.955 263 R CB -0.361 30.038 30.300 0.164 0.000 0.851 263 R HN 0.769 nan 8.270 nan 0.000 0.432 264 W N 0.418 121.795 121.300 0.129 0.000 2.358 264 W HA -0.243 4.510 4.660 0.156 0.000 0.303 264 W C 1.826 178.449 176.519 0.173 0.000 1.208 264 W CA 1.597 59.009 57.345 0.111 0.000 1.274 264 W CB -0.669 28.831 29.460 0.067 0.000 1.138 264 W HN 0.170 nan 8.180 nan 0.000 0.515 265 Y N 1.446 121.842 120.300 0.160 0.000 2.207 265 Y HA -0.269 4.369 4.550 0.147 0.000 0.287 265 Y C 1.877 177.817 175.900 0.067 0.000 1.156 265 Y CA 2.380 60.545 58.100 0.110 0.000 1.182 265 Y CB -0.548 38.099 38.460 0.312 0.000 0.979 265 Y HN -0.074 nan 8.280 nan 0.000 0.521 266 N N 0.442 119.250 118.700 0.179 0.000 2.270 266 N HA -0.003 4.833 4.740 0.160 0.000 0.198 266 N C -0.220 175.276 175.510 -0.023 0.000 1.117 266 N CA 0.142 53.235 53.050 0.071 0.000 0.845 266 N CB 0.114 38.676 38.487 0.125 0.000 0.980 266 N HN 0.261 nan 8.380 nan 0.000 0.486 267 K N 2.411 122.751 120.400 -0.101 0.000 2.339 267 K HA 0.183 4.599 4.320 0.160 0.000 0.286 267 K C -2.555 173.968 176.600 -0.128 0.000 1.050 267 K CA -1.446 54.781 56.287 -0.099 0.000 0.956 267 K CB 0.724 33.156 32.500 -0.114 0.000 0.990 267 K HN -0.153 nan 8.250 nan 0.000 0.475 268 P HA 0.057 nan 4.420 nan 0.000 0.276 268 P C -0.358 176.899 177.300 -0.071 0.000 1.243 268 P CA 0.031 63.091 63.100 -0.068 0.000 0.768 268 P CB 0.722 32.399 31.700 -0.038 0.000 0.856 269 L N 1.538 122.707 121.223 -0.089 0.000 2.860 269 L HA 0.284 4.721 4.340 0.160 0.000 0.251 269 L C 0.758 177.587 176.870 -0.067 0.000 1.041 269 L CA 0.152 54.946 54.840 -0.077 0.000 0.985 269 L CB 0.319 42.308 42.059 -0.117 0.000 1.656 269 L HN 0.235 nan 8.230 nan 0.000 0.526 270 K N 1.487 121.838 120.400 -0.082 0.000 2.345 270 K HA 0.351 4.767 4.320 0.160 0.000 0.255 270 K C -0.685 175.879 176.600 -0.061 0.000 0.934 270 K CA -0.620 55.621 56.287 -0.077 0.000 0.801 270 K CB 1.666 34.102 32.500 -0.107 0.000 1.137 270 K HN -0.197 nan 8.250 nan 0.000 0.424 271 K N 1.522 121.892 120.400 -0.050 0.000 2.258 271 K HA 0.118 4.534 4.320 0.160 0.000 0.264 271 K C 0.617 177.191 176.600 -0.042 0.000 1.007 271 K CA -0.279 55.984 56.287 -0.040 0.000 0.941 271 K CB 0.791 33.273 32.500 -0.031 0.000 0.966 271 K HN 0.847 nan 8.250 nan 0.000 0.480 272 G N 0.543 109.322 108.800 -0.035 0.000 2.732 272 G HA2 0.210 4.266 3.960 0.160 0.000 0.244 272 G HA3 0.210 4.266 3.960 0.160 0.000 0.244 272 G C -0.146 174.735 174.900 -0.031 0.000 1.226 272 G CA -0.134 44.946 45.100 -0.033 0.000 0.860 272 G HN 0.727 nan 8.290 nan 0.000 0.583 273 A N -0.094 122.709 122.820 -0.029 0.000 2.622 273 A HA 0.386 4.803 4.320 0.160 0.000 0.235 273 A C 2.062 179.634 177.584 -0.021 0.000 1.013 273 A CA 1.407 53.429 52.037 -0.026 0.000 0.765 273 A CB -0.449 18.539 19.000 -0.019 0.000 0.921 273 A HN 1.840 nan 8.150 nan 0.000 0.506 274 K N 1.500 121.888 120.400 -0.020 0.000 2.127 274 K HA -0.002 4.415 4.320 0.160 0.000 0.208 274 K C 1.462 178.056 176.600 -0.010 0.000 1.047 274 K CA 2.921 59.199 56.287 -0.015 0.000 0.927 274 K CB -1.356 31.137 32.500 -0.013 0.000 0.716 274 K HN 1.631 nan 8.250 nan 0.000 0.450 275 R N -0.491 120.004 120.500 -0.009 0.000 2.549 275 R HA 0.682 5.119 4.340 0.160 0.000 0.259 275 R C -0.145 176.151 176.300 -0.007 0.000 1.095 275 R CA -0.050 56.046 56.100 -0.006 0.000 1.148 275 R CB -1.222 29.076 30.300 -0.003 0.000 1.181 275 R HN 1.276 nan 8.270 nan 0.000 0.571 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 276 P CB 0.000 31.697 31.700 -0.005 0.000 0.726