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 1zlt_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 0.000 177.515 177.584 -0.114 0.000 1.274 2 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 V N 2.118 121.956 119.914 -0.127 0.000 5.580 3 V HA -0.131 3.829 4.120 -0.266 0.000 0.301 3 V C -2.252 173.706 176.094 -0.227 0.000 0.703 3 V CA 0.880 63.086 62.300 -0.157 0.000 1.110 3 V CB -0.640 31.116 31.823 -0.112 0.000 1.297 3 V HN 0.778 nan 8.190 nan 0.000 0.440 4 P HA 0.395 nan 4.420 nan 0.000 0.272 4 P C 0.662 177.585 177.300 -0.629 0.000 1.223 4 P CA 0.211 62.917 63.100 -0.656 0.000 0.784 4 P CB 0.079 31.109 31.700 -1.116 0.000 0.923 5 F N -1.789 118.118 119.950 -0.071 0.000 2.825 5 F HA -0.249 4.114 4.527 -0.274 0.000 0.358 5 F C 1.379 177.091 175.800 -0.146 0.000 0.639 5 F CA -0.075 57.868 58.000 -0.094 0.000 1.153 5 F CB -2.023 36.922 39.000 -0.092 0.000 1.610 5 F HN 0.156 nan 8.300 nan 0.000 0.305 6 V N 0.555 120.451 119.914 -0.030 0.000 3.383 6 V HA -0.108 3.852 4.120 -0.266 0.000 0.272 6 V C 1.475 177.477 176.094 -0.153 0.000 1.181 6 V CA 2.456 64.684 62.300 -0.120 0.000 1.171 6 V CB -0.148 31.610 31.823 -0.108 0.000 0.800 6 V HN 0.452 nan 8.190 nan 0.000 0.515 7 E N -0.584 119.575 120.200 -0.069 0.000 2.538 7 E HA 0.126 4.316 4.350 -0.266 0.000 0.207 7 E C -0.407 176.228 176.600 0.060 0.000 1.002 7 E CA -0.236 56.186 56.400 0.037 0.000 0.952 7 E CB 0.394 30.129 29.700 0.058 0.000 1.031 7 E HN 0.562 nan 8.360 nan 0.000 0.476 8 D N 0.107 120.432 120.400 -0.125 0.000 2.232 8 D HA 0.162 4.642 4.640 -0.266 0.000 0.242 8 D C -0.847 175.267 176.300 -0.309 0.000 1.093 8 D CA -0.015 53.942 54.000 -0.071 0.000 0.845 8 D CB 0.608 41.382 40.800 -0.044 0.000 1.124 8 D HN -0.014 nan 8.370 nan 0.000 0.467 9 W N 1.237 122.549 121.300 0.019 0.000 2.785 9 W HA 0.277 4.775 4.660 -0.271 0.000 0.333 9 W C -0.219 176.302 176.519 0.004 0.000 1.062 9 W CA -0.793 56.569 57.345 0.028 0.000 1.233 9 W CB 1.252 30.766 29.460 0.090 0.000 1.413 9 W HN 0.032 nan 8.180 nan 0.000 0.489 10 D N 2.566 123.063 120.400 0.162 0.000 2.198 10 D HA 0.350 4.831 4.640 -0.266 0.000 0.245 10 D C -0.462 175.899 176.300 0.103 0.000 1.079 10 D CA -0.421 53.633 54.000 0.090 0.000 0.854 10 D CB 1.720 42.537 40.800 0.028 0.000 1.148 10 D HN 0.191 nan 8.370 nan 0.000 0.456 11 L N 2.421 123.686 121.223 0.071 0.000 2.283 11 L HA 0.119 4.299 4.340 -0.266 0.000 0.287 11 L C 1.587 178.471 176.870 0.022 0.000 1.073 11 L CA -0.487 54.379 54.840 0.044 0.000 0.822 11 L CB 1.145 43.226 42.059 0.037 0.000 1.186 11 L HN 0.307 nan 8.230 nan 0.000 0.436 12 V N 0.634 120.552 119.914 0.007 0.000 3.565 12 V HA 0.195 4.156 4.120 -0.266 0.000 0.260 12 V C 0.273 176.363 176.094 -0.008 0.000 1.231 12 V CA 0.341 62.639 62.300 -0.002 0.000 1.100 12 V CB -0.148 31.670 31.823 -0.008 0.000 0.807 12 V HN 0.941 nan 8.190 nan 0.000 0.454 13 Q N -1.042 118.749 119.800 -0.016 0.000 2.721 13 Q HA 0.312 4.492 4.340 -0.266 0.000 0.282 13 Q C -1.551 174.442 176.000 -0.011 0.000 0.932 13 Q CA -0.578 55.219 55.803 -0.010 0.000 0.816 13 Q CB 1.046 29.780 28.738 -0.008 0.000 1.506 13 Q HN 0.121 nan 8.270 nan 0.000 0.399 14 T N 2.600 117.154 114.554 0.000 0.000 2.749 14 T HA 0.334 4.524 4.350 -0.266 0.000 0.295 14 T C 0.927 175.634 174.700 0.012 0.000 0.936 14 T CA -0.299 61.802 62.100 0.003 0.000 1.060 14 T CB 0.327 69.198 68.868 0.005 0.000 0.904 14 T HN 0.488 nan 8.240 nan 0.000 0.500 15 L N 2.316 123.549 121.223 0.017 0.000 2.354 15 L HA 0.405 4.585 4.340 -0.266 0.000 0.212 15 L C 1.479 178.369 176.870 0.035 0.000 1.091 15 L CA 0.073 54.940 54.840 0.045 0.000 0.828 15 L CB -0.120 41.986 42.059 0.078 0.000 0.973 15 L HN 0.854 nan 8.230 nan 0.000 0.461 16 G N -0.596 108.213 108.800 0.015 0.000 2.367 16 G HA2 0.230 4.030 3.960 -0.266 0.000 0.272 16 G HA3 0.230 4.030 3.960 -0.266 0.000 0.272 16 G C -1.882 173.010 174.900 -0.012 0.000 1.271 16 G CA -0.551 44.548 45.100 -0.001 0.000 0.893 16 G HN -0.119 nan 8.290 nan 0.000 0.485 17 E N -1.114 119.068 120.200 -0.029 0.000 2.272 17 E HA 0.648 4.838 4.350 -0.266 0.000 0.269 17 E C 0.343 176.915 176.600 -0.048 0.000 0.877 17 E CA 0.219 56.597 56.400 -0.037 0.000 0.755 17 E CB 1.769 31.440 29.700 -0.048 0.000 1.192 17 E HN 0.899 nan 8.360 nan 0.000 0.422 18 G N 0.883 109.659 108.800 -0.039 0.000 2.642 18 G HA2 0.521 4.321 3.960 -0.266 0.000 0.291 18 G HA3 0.521 4.321 3.960 -0.266 0.000 0.291 18 G C 0.439 175.281 174.900 -0.097 0.000 1.345 18 G CA -0.078 44.992 45.100 -0.049 0.000 1.043 18 G HN 0.588 nan 8.290 nan 0.000 0.528 19 A N -1.568 121.165 122.820 -0.145 0.000 1.968 19 A HA 0.123 4.283 4.320 -0.266 0.000 0.217 19 A C 1.385 178.710 177.584 -0.433 0.000 1.169 19 A CA 1.061 52.910 52.037 -0.312 0.000 0.638 19 A CB -0.325 18.442 19.000 -0.389 0.000 0.812 19 A HN 0.593 nan 8.150 nan 0.000 0.446 20 Y N -1.394 118.888 120.300 -0.031 0.000 2.682 20 Y HA 0.451 4.841 4.550 -0.267 0.000 0.251 20 Y C 0.973 176.854 175.900 -0.032 0.000 1.172 20 Y CA -0.040 58.043 58.100 -0.029 0.000 1.186 20 Y CB 0.882 39.327 38.460 -0.026 0.000 1.216 20 Y HN 0.446 nan 8.280 nan 0.000 0.540 21 G N -0.229 108.617 108.800 0.076 0.000 2.441 21 G HA2 0.232 4.032 3.960 -0.266 0.000 0.294 21 G HA3 0.232 4.032 3.960 -0.266 0.000 0.294 21 G C -1.868 173.034 174.900 0.004 0.000 1.393 21 G CA -0.899 44.222 45.100 0.036 0.000 0.796 21 G HN -0.059 nan 8.290 nan 0.000 0.494 22 E N -0.909 119.286 120.200 -0.008 0.000 2.231 22 E HA 0.566 4.756 4.350 -0.266 0.000 0.277 22 E C -0.761 175.833 176.600 -0.011 0.000 0.999 22 E CA -0.574 55.819 56.400 -0.011 0.000 0.827 22 E CB 2.201 31.894 29.700 -0.012 0.000 1.101 22 E HN 0.231 nan 8.360 nan 0.000 0.393 23 V N 4.257 124.167 119.914 -0.006 0.000 2.417 23 V HA 0.248 4.208 4.120 -0.266 0.000 0.291 23 V C -0.269 175.820 176.094 -0.009 0.000 1.024 23 V CA -0.777 61.520 62.300 -0.005 0.000 0.861 23 V CB 1.505 33.336 31.823 0.013 0.000 0.985 23 V HN 0.595 nan 8.190 nan 0.000 0.436 24 Q N 3.354 123.137 119.800 -0.028 0.000 2.345 24 Q HA 0.500 4.680 4.340 -0.266 0.000 0.268 24 Q C -1.043 174.916 176.000 -0.068 0.000 1.054 24 Q CA -0.864 54.918 55.803 -0.035 0.000 0.835 24 Q CB 3.037 31.760 28.738 -0.024 0.000 1.339 24 Q HN 0.521 nan 8.270 nan 0.000 0.447 25 L N 1.855 123.023 121.223 -0.091 0.000 2.281 25 L HA 0.574 4.754 4.340 -0.266 0.000 0.285 25 L C -0.957 175.861 176.870 -0.088 0.000 1.074 25 L CA 0.040 54.771 54.840 -0.182 0.000 0.817 25 L CB 0.473 42.358 42.059 -0.289 0.000 1.168 25 L HN 0.693 nan 8.230 nan 0.000 0.434 26 A N 5.763 128.561 122.820 -0.038 0.000 2.318 26 A HA 0.712 4.873 4.320 -0.266 0.000 0.324 26 A C -0.949 176.811 177.584 0.294 0.000 1.170 26 A CA -0.520 51.597 52.037 0.134 0.000 0.810 26 A CB 1.481 20.555 19.000 0.124 0.000 1.198 26 A HN 0.505 nan 8.150 nan 0.000 0.484 27 V N 3.415 123.495 119.914 0.278 0.000 2.495 27 V HA 0.275 4.235 4.120 -0.266 0.000 0.298 27 V C 0.329 176.447 176.094 0.039 0.000 1.031 27 V CA -1.062 61.351 62.300 0.189 0.000 0.871 27 V CB 1.745 33.599 31.823 0.051 0.000 0.988 27 V HN 0.977 nan 8.190 nan 0.000 0.432 28 N N 3.429 121.956 118.700 -0.288 0.000 2.483 28 N HA 0.050 4.630 4.740 -0.266 0.000 0.264 28 N C 1.283 176.545 175.510 -0.413 0.000 1.197 28 N CA -0.060 52.482 53.050 -0.847 0.000 0.927 28 N CB 0.928 38.793 38.487 -1.038 0.000 1.065 28 N HN 0.730 nan 8.380 nan 0.000 0.461 29 R N 3.056 123.325 120.500 -0.386 0.000 2.120 29 R HA -0.082 4.098 4.340 -0.266 0.000 0.234 29 R C 0.984 177.194 176.300 -0.152 0.000 1.123 29 R CA 1.394 57.371 56.100 -0.205 0.000 0.975 29 R CB 0.191 30.388 30.300 -0.171 0.000 0.866 29 R HN 0.489 nan 8.270 nan 0.000 0.446 30 V N -0.387 119.417 119.914 -0.184 0.000 2.521 30 V HA -0.091 3.870 4.120 -0.266 0.000 0.239 30 V C 2.254 178.276 176.094 -0.119 0.000 1.053 30 V CA 1.768 64.001 62.300 -0.110 0.000 1.073 30 V CB 0.276 32.046 31.823 -0.088 0.000 0.746 30 V HN 0.589 nan 8.190 nan 0.000 0.476 31 T N -2.840 111.610 114.554 -0.173 0.000 3.054 31 T HA 0.027 4.217 4.350 -0.266 0.000 0.259 31 T C 0.848 175.491 174.700 -0.096 0.000 1.092 31 T CA 0.811 62.837 62.100 -0.124 0.000 1.121 31 T CB -0.096 68.694 68.868 -0.130 0.000 0.912 31 T HN 0.572 nan 8.240 nan 0.000 0.489 32 E N 0.630 120.752 120.200 -0.130 0.000 3.286 32 E HA -0.185 4.005 4.350 -0.266 0.000 0.292 32 E C -0.009 176.582 176.600 -0.016 0.000 0.928 32 E CA 0.597 56.955 56.400 -0.070 0.000 0.982 32 E CB -1.535 28.145 29.700 -0.033 0.000 1.500 32 E HN 0.867 nan 8.360 nan 0.000 0.441 33 E N 0.641 120.821 120.200 -0.032 0.000 2.384 33 E HA 0.336 4.526 4.350 -0.266 0.000 0.266 33 E C -0.430 176.304 176.600 0.224 0.000 1.012 33 E CA 0.449 56.902 56.400 0.089 0.000 0.901 33 E CB 0.669 30.430 29.700 0.101 0.000 0.967 33 E HN 0.252 nan 8.360 nan 0.000 0.435 34 A N 4.177 127.145 122.820 0.246 0.000 2.304 34 A HA 0.550 4.710 4.320 -0.266 0.000 0.323 34 A C -0.536 177.222 177.584 0.291 0.000 1.195 34 A CA -0.546 51.633 52.037 0.237 0.000 0.826 34 A CB 1.022 20.106 19.000 0.141 0.000 1.184 34 A HN 0.524 nan 8.150 nan 0.000 0.496 35 V N -1.159 118.888 119.914 0.221 0.000 3.160 35 V HA 0.975 4.935 4.120 -0.266 0.000 0.310 35 V C 0.007 176.144 176.094 0.072 0.000 1.181 35 V CA -0.579 61.846 62.300 0.209 0.000 1.047 35 V CB 1.356 33.224 31.823 0.074 0.000 1.068 35 V HN 1.696 nan 8.190 nan 0.000 0.441 36 A N 1.306 124.200 122.820 0.123 0.000 2.305 36 A HA 0.867 5.027 4.320 -0.266 0.000 0.322 36 A C -0.612 176.917 177.584 -0.091 0.000 1.187 36 A CA -0.667 51.389 52.037 0.031 0.000 0.825 36 A CB 1.392 20.474 19.000 0.136 0.000 1.164 36 A HN 1.431 nan 8.150 nan 0.000 0.498 37 V N 2.864 122.675 119.914 -0.171 0.000 2.444 37 V HA 0.345 4.306 4.120 -0.266 0.000 0.294 37 V C 0.085 176.092 176.094 -0.145 0.000 1.022 37 V CA -0.687 61.419 62.300 -0.323 0.000 0.850 37 V CB 1.481 33.004 31.823 -0.500 0.000 0.992 37 V HN 0.943 nan 8.190 nan 0.000 0.426 38 K N 5.732 126.076 120.400 -0.093 0.000 2.227 38 K HA 0.611 4.771 4.320 -0.266 0.000 0.280 38 K C -1.024 175.549 176.600 -0.045 0.000 1.041 38 K CA -0.391 55.880 56.287 -0.026 0.000 0.905 38 K CB 0.787 33.305 32.500 0.031 0.000 1.068 38 K HN 0.658 nan 8.250 nan 0.000 0.470 39 I N 5.151 125.686 120.570 -0.058 0.000 2.362 39 I HA 0.226 4.236 4.170 -0.266 0.000 0.289 39 I C -0.916 175.124 176.117 -0.128 0.000 0.994 39 I CA -1.204 60.008 61.300 -0.146 0.000 1.158 39 I CB 1.898 39.831 38.000 -0.111 0.000 1.315 39 I HN 0.305 nan 8.210 nan 0.000 0.451 40 V N 4.713 124.526 119.914 -0.168 0.000 2.378 40 V HA 0.199 4.159 4.120 -0.266 0.000 0.288 40 V C -0.112 175.908 176.094 -0.123 0.000 1.016 40 V CA -0.663 61.578 62.300 -0.098 0.000 0.840 40 V CB 1.775 33.569 31.823 -0.048 0.000 0.994 40 V HN 0.645 nan 8.190 nan 0.000 0.431 41 D N 5.011 125.362 120.400 -0.083 0.000 2.383 41 D HA 0.170 4.650 4.640 -0.266 0.000 0.245 41 D C 1.049 177.319 176.300 -0.050 0.000 1.263 41 D CA -0.070 53.889 54.000 -0.069 0.000 0.936 41 D CB 1.056 41.831 40.800 -0.042 0.000 1.053 41 D HN 0.533 nan 8.370 nan 0.000 0.507 42 M N 2.363 121.927 119.600 -0.059 0.000 2.706 42 M HA -0.113 4.207 4.480 -0.266 0.000 0.253 42 M C 1.560 177.837 176.300 -0.037 0.000 1.063 42 M CA 0.624 55.893 55.300 -0.053 0.000 1.067 42 M CB 0.167 32.736 32.600 -0.052 0.000 1.423 42 M HN 0.061 nan 8.290 nan 0.000 0.530 43 K N 0.604 120.987 120.400 -0.027 0.000 2.633 43 K HA -0.015 4.145 4.320 -0.266 0.000 0.193 43 K C 0.370 176.962 176.600 -0.014 0.000 1.033 43 K CA 0.644 56.920 56.287 -0.017 0.000 0.980 43 K CB -0.236 32.257 32.500 -0.012 0.000 0.800 43 K HN 0.331 nan 8.250 nan 0.000 0.493 49 P HA -0.005 nan 4.420 nan 0.000 0.237 49 P C 1.037 178.272 177.300 -0.108 0.000 1.178 49 P CA 1.074 64.119 63.100 -0.092 0.000 0.766 49 P CB 0.308 31.974 31.700 -0.056 0.000 0.876 50 E N -0.615 119.506 120.200 -0.133 0.000 2.206 50 E HA -0.022 4.168 4.350 -0.266 0.000 0.195 50 E C 1.579 178.066 176.600 -0.188 0.000 0.935 50 E CA 0.260 56.583 56.400 -0.129 0.000 0.875 50 E CB -0.244 29.397 29.700 -0.098 0.000 0.841 50 E HN 0.136 nan 8.360 nan 0.000 0.477 51 N N 0.661 119.184 118.700 -0.295 0.000 2.094 51 N HA -0.200 4.380 4.740 -0.266 0.000 0.191 51 N C 1.865 177.111 175.510 -0.441 0.000 1.023 51 N CA 1.202 53.972 53.050 -0.467 0.000 0.857 51 N CB -0.080 37.787 38.487 -1.034 0.000 1.013 51 N HN 0.155 nan 8.380 nan 0.000 0.426 52 I N 1.277 121.604 120.570 -0.405 0.000 2.546 52 I HA -0.111 3.899 4.170 -0.266 0.000 0.255 52 I C 1.797 177.830 176.117 -0.140 0.000 1.163 52 I CA 1.298 62.463 61.300 -0.225 0.000 1.457 52 I CB -0.000 37.902 38.000 -0.163 0.000 1.092 52 I HN -0.099 nan 8.210 nan 0.000 0.434 53 K N 0.546 120.862 120.400 -0.140 0.000 2.057 53 K HA -0.172 3.988 4.320 -0.266 0.000 0.206 53 K C 2.163 178.687 176.600 -0.126 0.000 1.050 53 K CA 1.321 57.538 56.287 -0.116 0.000 0.935 53 K CB -0.218 32.228 32.500 -0.091 0.000 0.715 53 K HN 0.214 nan 8.250 nan 0.000 0.439 54 K N 0.833 121.164 120.400 -0.115 0.000 2.057 54 K HA -0.219 3.941 4.320 -0.266 0.000 0.207 54 K C 2.032 178.578 176.600 -0.090 0.000 1.049 54 K CA 1.784 58.015 56.287 -0.093 0.000 0.931 54 K CB -0.022 32.438 32.500 -0.066 0.000 0.714 54 K HN 0.183 nan 8.250 nan 0.000 0.440 55 E N 0.605 120.766 120.200 -0.066 0.000 2.058 55 E HA -0.212 3.978 4.350 -0.266 0.000 0.194 55 E C 1.956 178.467 176.600 -0.148 0.000 0.997 55 E CA 1.658 58.042 56.400 -0.027 0.000 0.801 55 E CB -0.119 29.611 29.700 0.050 0.000 0.746 55 E HN 0.385 nan 8.360 nan 0.000 0.450 56 I N 0.706 121.154 120.570 -0.204 0.000 2.208 56 I HA -0.329 3.681 4.170 -0.266 0.000 0.245 56 I C 2.869 178.693 176.117 -0.489 0.000 1.097 56 I CA 0.883 61.943 61.300 -0.401 0.000 1.363 56 I CB -0.474 37.300 38.000 -0.375 0.000 1.051 56 I HN 0.404 nan 8.210 nan 0.000 0.413 57 C N 1.377 120.496 119.300 -0.301 0.000 2.429 57 C HA -0.153 4.147 4.460 -0.266 0.000 0.277 57 C C 2.756 177.602 174.990 -0.241 0.000 1.262 57 C CA 0.863 59.740 59.018 -0.235 0.000 1.733 57 C CB -0.872 26.780 27.740 -0.146 0.000 2.010 57 C HN 0.418 nan 8.230 nan 0.000 0.483 58 I N 1.075 121.510 120.570 -0.225 0.000 2.252 58 I HA -0.157 3.853 4.170 -0.266 0.000 0.245 58 I C 2.385 178.274 176.117 -0.381 0.000 1.102 58 I CA 1.407 62.567 61.300 -0.233 0.000 1.385 58 I CB -0.711 37.200 38.000 -0.148 0.000 1.064 58 I HN 0.466 nan 8.210 nan 0.000 0.414 59 N N 1.243 119.640 118.700 -0.504 0.000 2.149 59 N HA -0.189 4.391 4.740 -0.266 0.000 0.188 59 N C 1.674 176.856 175.510 -0.546 0.000 1.019 59 N CA 1.275 53.943 53.050 -0.636 0.000 0.857 59 N CB -0.117 37.829 38.487 -0.902 0.000 0.997 59 N HN 0.403 nan 8.380 nan 0.000 0.426 60 K N 0.298 120.361 120.400 -0.562 0.000 2.360 60 K HA 0.003 4.163 4.320 -0.266 0.000 0.201 60 K C 1.738 178.291 176.600 -0.078 0.000 1.046 60 K CA 0.747 56.905 56.287 -0.216 0.000 0.945 60 K CB 0.005 32.419 32.500 -0.143 0.000 0.750 60 K HN 0.246 nan 8.250 nan 0.000 0.464 61 M N 0.473 119.998 119.600 -0.124 0.000 2.514 61 M HA 0.065 4.385 4.480 -0.266 0.000 0.258 61 M C 0.176 176.481 176.300 0.009 0.000 1.119 61 M CA 0.454 55.723 55.300 -0.051 0.000 1.111 61 M CB 0.222 32.776 32.600 -0.077 0.000 1.390 61 M HN -0.036 nan 8.290 nan 0.000 0.475 62 L N 0.680 121.888 121.223 -0.025 0.000 2.334 62 L HA 0.383 4.563 4.340 -0.266 0.000 0.277 62 L C -0.230 176.697 176.870 0.095 0.000 1.075 62 L CA -0.536 54.356 54.840 0.086 0.000 0.804 62 L CB 0.640 42.655 42.059 -0.073 0.000 1.174 62 L HN 0.046 nan 8.230 nan 0.000 0.438 63 N N 1.627 120.388 118.700 0.102 0.000 2.793 63 N HA 0.256 4.837 4.740 -0.266 0.000 0.251 63 N C -1.482 173.872 175.510 -0.259 0.000 1.308 63 N CA -0.368 52.668 53.050 -0.023 0.000 0.781 63 N CB 0.551 39.065 38.487 0.045 0.000 1.439 63 N HN 0.638 nan 8.380 nan 0.000 0.562 64 H N 1.647 120.472 119.070 -0.407 0.000 3.046 64 H HA 0.178 4.573 4.556 -0.268 0.000 0.363 64 H C 0.305 175.501 175.328 -0.220 0.000 1.203 64 H CA -0.380 55.360 56.048 -0.515 0.000 1.169 64 H CB 1.782 30.875 29.762 -1.115 0.000 1.851 64 H HN 0.512 nan 8.280 nan 0.000 0.546 65 E N 2.633 122.462 120.200 -0.617 0.000 2.333 65 E HA -0.159 4.031 4.350 -0.266 0.000 0.198 65 E C -0.204 176.381 176.600 -0.025 0.000 1.007 65 E CA 1.172 57.415 56.400 -0.261 0.000 0.845 65 E CB -0.127 29.409 29.700 -0.272 0.000 0.766 65 E HN 0.516 nan 8.360 nan 0.000 0.507 66 N N 0.084 118.932 118.700 0.246 0.000 2.273 66 N HA 0.181 4.761 4.740 -0.266 0.000 0.231 66 N C -1.261 174.383 175.510 0.224 0.000 1.134 66 N CA -0.154 53.052 53.050 0.260 0.000 0.856 66 N CB 1.462 40.127 38.487 0.297 0.000 1.068 66 N HN -0.122 nan 8.380 nan 0.000 0.510 67 V N 1.134 121.171 119.914 0.204 0.000 2.577 67 V HA 0.236 4.196 4.120 -0.266 0.000 0.303 67 V C 0.151 176.346 176.094 0.168 0.000 1.042 67 V CA -0.970 61.467 62.300 0.228 0.000 0.872 67 V CB 2.201 34.167 31.823 0.239 0.000 0.998 67 V HN -0.158 nan 8.190 nan 0.000 0.423 68 V N 5.694 125.726 119.914 0.196 0.000 2.583 68 V HA -0.011 3.949 4.120 -0.266 0.000 0.302 68 V C 0.887 177.031 176.094 0.082 0.000 1.033 68 V CA 0.467 62.844 62.300 0.129 0.000 1.194 68 V CB 0.281 32.200 31.823 0.159 0.000 0.879 68 V HN 0.694 nan 8.190 nan 0.000 0.482 69 K N 4.568 124.940 120.400 -0.047 0.000 2.401 69 K HA 0.124 4.284 4.320 -0.266 0.000 0.278 69 K C -0.610 175.814 176.600 -0.292 0.000 1.018 69 K CA -0.137 56.049 56.287 -0.168 0.000 0.981 69 K CB 0.499 32.836 32.500 -0.271 0.000 0.933 69 K HN 0.480 nan 8.250 nan 0.000 0.477 70 F N 4.811 124.597 119.950 -0.274 0.000 2.385 70 F HA 0.173 4.557 4.527 -0.238 0.000 0.360 70 F C 0.041 175.770 175.800 -0.118 0.000 1.122 70 F CA -0.448 57.451 58.000 -0.169 0.000 1.090 70 F CB 0.473 39.447 39.000 -0.043 0.000 1.150 70 F HN 0.500 nan 8.300 nan 0.000 0.472 71 Y N 3.854 123.879 120.300 -0.458 0.000 2.479 71 Y HA 0.517 4.899 4.550 -0.281 0.000 0.283 71 Y C 1.376 176.925 175.900 -0.586 0.000 1.109 71 Y CA 0.012 57.895 58.100 -0.363 0.000 1.239 71 Y CB -0.155 38.200 38.460 -0.174 0.000 1.108 71 Y HN 0.683 nan 8.280 nan 0.000 0.548 72 G N -1.095 107.164 108.800 -0.902 0.000 2.320 72 G HA2 0.409 4.209 3.960 -0.266 0.000 0.297 72 G HA3 0.409 4.209 3.960 -0.266 0.000 0.297 72 G C -1.986 172.851 174.900 -0.105 0.000 1.344 72 G CA -0.702 44.071 45.100 -0.545 0.000 0.851 72 G HN 0.382 nan 8.290 nan 0.000 0.567 73 H N -1.761 117.371 119.070 0.103 0.000 3.012 73 H HA 0.901 5.346 4.556 -0.184 0.000 0.367 73 H C -0.694 174.787 175.328 0.255 0.000 1.211 73 H CA -1.083 55.155 56.048 0.317 0.000 1.139 73 H CB 2.087 32.098 29.762 0.414 0.000 1.838 73 H HN 0.605 nan 8.280 nan 0.000 0.550 74 R N 1.301 121.998 120.500 0.327 0.000 2.626 74 R HA 0.375 4.555 4.340 -0.266 0.000 0.274 74 R C -1.335 175.182 176.300 0.362 0.000 1.031 74 R CA -1.041 55.196 56.100 0.229 0.000 0.898 74 R CB 2.487 32.907 30.300 0.200 0.000 1.222 74 R HN 0.803 nan 8.270 nan 0.000 0.455 75 R N 2.247 122.895 120.500 0.246 0.000 2.338 75 R HA 0.217 4.397 4.340 -0.266 0.000 0.317 75 R C -1.027 175.402 176.300 0.215 0.000 0.968 75 R CA -0.251 55.977 56.100 0.213 0.000 0.849 75 R CB 1.414 31.800 30.300 0.143 0.000 1.128 75 R HN 0.624 nan 8.270 nan 0.000 0.448 76 E N 3.544 123.893 120.200 0.248 0.000 2.437 76 E HA 0.264 4.454 4.350 -0.266 0.000 0.238 76 E C 0.054 176.735 176.600 0.136 0.000 0.969 76 E CA 0.135 56.674 56.400 0.231 0.000 0.759 76 E CB 1.043 30.985 29.700 0.404 0.000 1.283 76 E HN 0.992 nan 8.360 nan 0.000 0.416 77 G N 4.229 113.083 108.800 0.090 0.000 2.561 77 G HA2 -0.388 3.413 3.960 -0.266 0.000 0.289 77 G HA3 -0.388 3.413 3.960 -0.266 0.000 0.289 77 G C 0.233 175.154 174.900 0.035 0.000 1.169 77 G CA 0.371 45.505 45.100 0.056 0.000 0.980 77 G HN 0.603 nan 8.290 nan 0.000 0.550 78 N N 1.275 119.985 118.700 0.017 0.000 2.575 78 N HA 0.472 5.052 4.740 -0.266 0.000 0.275 78 N C -0.521 174.965 175.510 -0.040 0.000 1.202 78 N CA 0.077 53.123 53.050 -0.007 0.000 0.945 78 N CB 0.440 38.923 38.487 -0.006 0.000 1.247 78 N HN 0.390 nan 8.380 nan 0.000 0.510 79 I N 0.840 121.374 120.570 -0.059 0.000 2.500 79 I HA 0.231 4.241 4.170 -0.266 0.000 0.286 79 I C -0.405 175.537 176.117 -0.293 0.000 1.063 79 I CA -0.670 60.511 61.300 -0.199 0.000 1.062 79 I CB 1.635 39.496 38.000 -0.232 0.000 1.223 79 I HN 0.025 nan 8.210 nan 0.000 0.435 80 Q N 4.869 124.499 119.800 -0.284 0.000 2.243 80 Q HA 0.471 4.651 4.340 -0.266 0.000 0.252 80 Q C -1.775 174.032 176.000 -0.322 0.000 0.909 80 Q CA -0.068 55.633 55.803 -0.170 0.000 0.922 80 Q CB 1.167 29.876 28.738 -0.049 0.000 1.215 80 Q HN 0.352 nan 8.270 nan 0.000 0.427 81 Y N 3.140 123.504 120.300 0.106 0.000 2.341 81 Y HA 0.530 4.924 4.550 -0.259 0.000 0.338 81 Y C -0.947 175.029 175.900 0.126 0.000 0.965 81 Y CA -0.860 57.266 58.100 0.043 0.000 1.108 81 Y CB 1.247 39.742 38.460 0.058 0.000 1.180 81 Y HN 0.448 nan 8.280 nan 0.000 0.458 82 L N 4.486 125.796 121.223 0.144 0.000 2.343 82 L HA 0.454 4.634 4.340 -0.266 0.000 0.278 82 L C -1.245 175.618 176.870 -0.012 0.000 0.996 82 L CA -0.391 54.587 54.840 0.230 0.000 0.831 82 L CB 0.514 42.734 42.059 0.269 0.000 1.232 82 L HN 0.425 nan 8.230 nan 0.000 0.413 83 F N 4.896 124.837 119.950 -0.015 0.000 2.421 83 F HA 0.530 5.006 4.527 -0.084 0.000 0.358 83 F C 0.082 175.864 175.800 -0.031 0.000 1.115 83 F CA -0.181 57.778 58.000 -0.069 0.000 1.160 83 F CB 0.450 39.342 39.000 -0.180 0.000 1.123 83 F HN 0.188 nan 8.300 nan 0.000 0.508 84 L N 1.770 123.070 121.223 0.127 0.000 2.333 84 L HA 0.425 4.605 4.340 -0.266 0.000 0.263 84 L C -0.000 176.909 176.870 0.065 0.000 1.014 84 L CA -1.236 53.606 54.840 0.003 0.000 0.820 84 L CB 1.856 43.963 42.059 0.080 0.000 1.352 84 L HN 0.442 nan 8.230 nan 0.000 0.421 85 E N 1.167 121.267 120.200 -0.167 0.000 2.480 85 E HA -0.094 4.096 4.350 -0.266 0.000 0.258 85 E C -1.393 175.350 176.600 0.239 0.000 0.984 85 E CA -0.192 56.272 56.400 0.106 0.000 0.930 85 E CB 0.504 30.194 29.700 -0.017 0.000 0.936 85 E HN 0.398 nan 8.360 nan 0.000 0.466 86 Y N 5.206 125.616 120.300 0.183 0.000 2.359 86 Y HA 0.222 4.612 4.550 -0.267 0.000 0.334 86 Y C -0.894 175.066 175.900 0.100 0.000 1.058 86 Y CA -1.440 56.734 58.100 0.123 0.000 1.244 86 Y CB 0.583 39.122 38.460 0.132 0.000 1.187 86 Y HN 0.484 nan 8.280 nan 0.000 0.510 87 C N 6.582 125.738 119.300 -0.240 0.000 2.242 87 C HA 0.177 4.477 4.460 -0.266 0.000 0.317 87 C C 1.587 176.214 174.990 -0.604 0.000 1.087 87 C CA -0.034 58.784 59.018 -0.333 0.000 1.535 87 C CB -1.228 26.448 27.740 -0.106 0.000 1.893 87 C HN 0.992 nan 8.230 nan 0.000 0.426 88 S N 1.563 116.711 115.700 -0.920 0.000 2.465 88 S HA -0.101 4.209 4.470 -0.266 0.000 0.241 88 S C 1.771 176.246 174.600 -0.208 0.000 1.000 88 S CA 1.463 59.255 58.200 -0.680 0.000 0.964 88 S CB -0.249 62.694 63.200 -0.428 0.000 0.763 88 S HN 0.883 nan 8.310 nan 0.000 0.512 89 G N 0.844 109.549 108.800 -0.158 0.000 2.598 89 G HA2 0.432 4.232 3.960 -0.266 0.000 0.215 89 G HA3 0.432 4.232 3.960 -0.266 0.000 0.215 89 G C 0.918 175.795 174.900 -0.038 0.000 1.131 89 G CA 0.147 45.210 45.100 -0.061 0.000 0.785 89 G HN 1.247 nan 8.290 nan 0.000 0.539 90 G N -0.279 108.495 108.800 -0.043 0.000 2.660 90 G HA2 -0.174 3.627 3.960 -0.266 0.000 0.215 90 G HA3 -0.174 3.627 3.960 -0.266 0.000 0.215 90 G C -0.437 174.450 174.900 -0.021 0.000 1.345 90 G CA -0.354 44.744 45.100 -0.003 0.000 0.877 90 G HN 0.471 nan 8.290 nan 0.000 0.549 91 E N -0.328 119.874 120.200 0.004 0.000 2.331 91 E HA 0.393 4.583 4.350 -0.266 0.000 0.272 91 E C 1.436 178.017 176.600 -0.031 0.000 1.036 91 E CA -0.407 55.990 56.400 -0.005 0.000 0.864 91 E CB 1.592 31.321 29.700 0.048 0.000 1.035 91 E HN 0.592 nan 8.360 nan 0.000 0.408 92 L N 3.654 124.815 121.223 -0.104 0.000 2.127 92 L HA -0.167 4.014 4.340 -0.266 0.000 0.211 92 L C 1.737 178.555 176.870 -0.087 0.000 1.089 92 L CA 1.570 56.284 54.840 -0.210 0.000 0.757 92 L CB -0.476 41.408 42.059 -0.291 0.000 0.899 92 L HN 0.718 nan 8.230 nan 0.000 0.434 93 F N 0.544 120.414 119.950 -0.133 0.000 2.147 93 F HA -0.293 4.075 4.527 -0.266 0.000 0.301 93 F C 1.887 177.647 175.800 -0.067 0.000 1.084 93 F CA 2.108 60.056 58.000 -0.087 0.000 1.268 93 F CB -0.235 38.721 39.000 -0.073 0.000 1.009 93 F HN 0.226 nan 8.300 nan 0.000 0.486 94 D N -0.263 120.137 120.400 0.000 0.000 2.349 94 D HA -0.013 4.468 4.640 -0.266 0.000 0.224 94 D C 1.702 177.938 176.300 -0.106 0.000 1.029 94 D CA 0.370 54.328 54.000 -0.070 0.000 0.879 94 D CB -0.089 40.743 40.800 0.054 0.000 0.906 94 D HN 0.351 nan 8.370 nan 0.000 0.528 95 R N -0.028 120.400 120.500 -0.119 0.000 2.362 95 R HA 0.262 4.443 4.340 -0.266 0.000 0.227 95 R C 0.563 176.812 176.300 -0.086 0.000 0.905 95 R CA -0.166 55.892 56.100 -0.070 0.000 1.067 95 R CB 0.973 31.246 30.300 -0.045 0.000 1.078 95 R HN 0.184 nan 8.270 nan 0.000 0.516 96 I N 2.154 122.618 120.570 -0.177 0.000 2.312 96 I HA 0.102 4.112 4.170 -0.266 0.000 0.291 96 I C 0.484 176.473 176.117 -0.214 0.000 1.031 96 I CA -0.371 60.818 61.300 -0.185 0.000 1.293 96 I CB 1.133 38.986 38.000 -0.245 0.000 1.403 96 I HN -0.087 nan 8.210 nan 0.000 0.484 97 E N 9.128 129.241 120.200 -0.145 0.000 2.194 97 E HA 0.271 4.461 4.350 -0.266 0.000 0.284 97 E C -2.328 174.187 176.600 -0.143 0.000 1.035 97 E CA -1.928 54.393 56.400 -0.132 0.000 0.836 97 E CB 0.881 30.529 29.700 -0.087 0.000 1.070 97 E HN 0.249 nan 8.360 nan 0.000 0.401 98 P HA -0.080 nan 4.420 nan 0.000 0.257 98 P C -0.577 176.654 177.300 -0.115 0.000 1.162 98 P CA 0.909 63.927 63.100 -0.136 0.000 0.762 98 P CB 0.288 31.922 31.700 -0.110 0.000 0.753 99 D N 1.655 121.978 120.400 -0.128 0.000 2.978 99 D HA -0.209 4.271 4.640 -0.266 0.000 0.205 99 D C 0.513 176.742 176.300 -0.118 0.000 1.093 99 D CA 1.169 55.094 54.000 -0.125 0.000 1.006 99 D CB -0.997 39.743 40.800 -0.099 0.000 1.116 99 D HN 0.249 nan 8.370 nan 0.000 0.419 100 I N -1.951 118.551 120.570 -0.113 0.000 4.033 100 I HA 0.445 4.455 4.170 -0.266 0.000 0.296 100 I C 1.948 178.003 176.117 -0.103 0.000 1.210 100 I CA 1.259 62.500 61.300 -0.098 0.000 1.341 100 I CB 0.231 38.186 38.000 -0.075 0.000 1.369 100 I HN 0.299 nan 8.210 nan 0.000 0.453 101 G N 1.927 110.661 108.800 -0.110 0.000 2.603 101 G HA2 -0.176 3.624 3.960 -0.266 0.000 0.245 101 G HA3 -0.176 3.624 3.960 -0.266 0.000 0.245 101 G C -0.030 174.834 174.900 -0.060 0.000 1.195 101 G CA 0.161 45.202 45.100 -0.099 0.000 0.953 101 G HN 0.449 nan 8.290 nan 0.000 0.566 102 M N -1.908 117.674 119.600 -0.031 0.000 2.773 102 M HA 0.689 5.009 4.480 -0.266 0.000 0.270 102 M C -3.244 173.059 176.300 0.004 0.000 1.238 102 M CA -1.717 53.585 55.300 0.004 0.000 0.832 102 M CB 1.405 34.042 32.600 0.062 0.000 1.672 102 M HN 0.348 nan 8.290 nan 0.000 0.480 103 P HA 0.080 nan 4.420 nan 0.000 0.264 103 P C -0.044 177.263 177.300 0.013 0.000 1.193 103 P CA 0.271 63.370 63.100 -0.002 0.000 0.763 103 P CB 0.573 32.264 31.700 -0.014 0.000 0.810 104 E N 4.685 124.905 120.200 0.033 0.000 2.097 104 E HA -0.219 3.971 4.350 -0.266 0.000 0.196 104 E C -0.804 175.853 176.600 0.094 0.000 1.000 104 E CA 1.750 58.210 56.400 0.101 0.000 0.804 104 E CB -1.003 28.781 29.700 0.140 0.000 0.740 104 E HN 0.441 nan 8.360 nan 0.000 0.454 105 P HA -0.134 nan 4.420 nan 0.000 0.216 105 P C 0.589 177.791 177.300 -0.164 0.000 1.150 105 P CA 1.418 64.468 63.100 -0.083 0.000 0.837 105 P CB 0.026 31.679 31.700 -0.078 0.000 0.786 106 D N -0.633 119.670 120.400 -0.162 0.000 2.097 106 D HA -0.107 4.373 4.640 -0.266 0.000 0.197 106 D C 2.044 178.153 176.300 -0.319 0.000 0.984 106 D CA 1.543 55.337 54.000 -0.343 0.000 0.826 106 D CB -0.833 39.835 40.800 -0.219 0.000 0.973 106 D HN 0.035 nan 8.370 nan 0.000 0.460 107 A N 0.936 123.752 122.820 -0.007 0.000 1.908 107 A HA -0.253 3.907 4.320 -0.266 0.000 0.218 107 A C 2.146 179.828 177.584 0.163 0.000 1.181 107 A CA 1.822 53.967 52.037 0.179 0.000 0.627 107 A CB -0.726 18.379 19.000 0.175 0.000 0.818 107 A HN 0.238 nan 8.150 nan 0.000 0.445 108 Q N -0.654 119.153 119.800 0.013 0.000 2.084 108 Q HA -0.216 3.964 4.340 -0.266 0.000 0.202 108 Q C 2.394 178.017 176.000 -0.628 0.000 0.978 108 Q CA 1.712 57.267 55.803 -0.412 0.000 0.844 108 Q CB -0.167 28.098 28.738 -0.789 0.000 0.898 108 Q HN 0.702 nan 8.270 nan 0.000 0.426 109 R N -0.672 119.562 120.500 -0.444 0.000 2.081 109 R HA -0.141 4.040 4.340 -0.266 0.000 0.235 109 R C 2.026 178.263 176.300 -0.104 0.000 1.131 109 R CA 1.484 57.393 56.100 -0.318 0.000 0.960 109 R CB -0.236 29.864 30.300 -0.333 0.000 0.856 109 R HN 0.219 nan 8.270 nan 0.000 0.436 110 F N -0.087 119.864 119.950 0.001 0.000 2.171 110 F HA -0.128 4.239 4.527 -0.266 0.000 0.300 110 F C 2.049 177.918 175.800 0.114 0.000 1.090 110 F CA 0.830 58.864 58.000 0.056 0.000 1.293 110 F CB -0.853 38.185 39.000 0.064 0.000 1.013 110 F HN 0.033 nan 8.300 nan 0.000 0.486 111 F N 0.289 120.335 119.950 0.160 0.000 2.186 111 F HA -0.165 4.203 4.527 -0.266 0.000 0.299 111 F C 2.580 178.501 175.800 0.202 0.000 1.090 111 F CA 1.687 59.787 58.000 0.167 0.000 1.307 111 F CB -0.782 38.340 39.000 0.203 0.000 1.019 111 F HN 0.066 nan 8.300 nan 0.000 0.489 112 H N -0.835 118.296 119.070 0.102 0.000 2.352 112 H HA -0.188 4.208 4.556 -0.267 0.000 0.299 112 H C 2.158 177.509 175.328 0.038 0.000 1.097 112 H CA 1.522 57.559 56.048 -0.019 0.000 1.311 112 H CB -0.123 29.546 29.762 -0.154 0.000 1.377 112 H HN 0.396 nan 8.280 nan 0.000 0.504 113 Q N 0.078 119.997 119.800 0.198 0.000 2.123 113 Q HA -0.104 4.076 4.340 -0.266 0.000 0.199 113 Q C 2.282 178.339 176.000 0.095 0.000 0.966 113 Q CA 0.723 56.620 55.803 0.156 0.000 0.845 113 Q CB 0.034 28.880 28.738 0.181 0.000 0.907 113 Q HN 0.298 nan 8.270 nan 0.000 0.439 114 L N 0.245 121.496 121.223 0.046 0.000 2.017 114 L HA -0.176 4.004 4.340 -0.266 0.000 0.208 114 L C 2.052 178.853 176.870 -0.115 0.000 1.073 114 L CA 1.720 56.532 54.840 -0.047 0.000 0.745 114 L CB -0.367 41.643 42.059 -0.083 0.000 0.894 114 L HN 0.214 nan 8.230 nan 0.000 0.432 115 M N -0.438 119.057 119.600 -0.175 0.000 2.108 115 M HA -0.156 4.164 4.480 -0.266 0.000 0.261 115 M C 2.441 178.712 176.300 -0.048 0.000 1.066 115 M CA 1.824 57.032 55.300 -0.152 0.000 1.107 115 M CB -1.699 30.847 32.600 -0.089 0.000 1.356 115 M HN 0.465 nan 8.290 nan 0.000 0.406 116 A N 0.236 123.075 122.820 0.032 0.000 1.908 116 A HA -0.073 4.087 4.320 -0.266 0.000 0.218 116 A C 2.440 179.982 177.584 -0.070 0.000 1.181 116 A CA 2.165 54.242 52.037 0.068 0.000 0.627 116 A CB -1.479 17.628 19.000 0.179 0.000 0.818 116 A HN 0.524 nan 8.150 nan 0.000 0.445 117 G N -0.774 107.989 108.800 -0.062 0.000 2.421 117 G HA2 -0.093 3.707 3.960 -0.266 0.000 0.216 117 G HA3 -0.093 3.707 3.960 -0.266 0.000 0.216 117 G C 1.497 176.349 174.900 -0.080 0.000 1.171 117 G CA 1.245 46.272 45.100 -0.122 0.000 0.775 117 G HN 0.340 nan 8.290 nan 0.000 0.543 118 V N 0.444 120.288 119.914 -0.117 0.000 2.427 118 V HA -0.129 3.831 4.120 -0.266 0.000 0.248 118 V C 2.996 178.938 176.094 -0.253 0.000 1.051 118 V CA 1.188 63.345 62.300 -0.238 0.000 1.048 118 V CB -0.168 31.467 31.823 -0.313 0.000 0.666 118 V HN 0.230 nan 8.190 nan 0.000 0.456 119 V N -0.611 119.232 119.914 -0.119 0.000 2.343 119 V HA -0.303 3.657 4.120 -0.266 0.000 0.247 119 V C 2.217 178.315 176.094 0.008 0.000 1.051 119 V CA 2.527 64.814 62.300 -0.022 0.000 1.036 119 V CB -0.748 31.084 31.823 0.015 0.000 0.654 119 V HN 0.693 nan 8.190 nan 0.000 0.451 120 Y N 0.492 120.704 120.300 -0.146 0.000 2.114 120 Y HA -0.225 4.164 4.550 -0.268 0.000 0.284 120 Y C 2.206 178.094 175.900 -0.019 0.000 1.143 120 Y CA 1.747 59.762 58.100 -0.142 0.000 1.135 120 Y CB -0.355 37.812 38.460 -0.487 0.000 0.980 120 Y HN 0.138 nan 8.280 nan 0.000 0.499 121 L N -0.582 120.575 121.223 -0.110 0.000 1.989 121 L HA -0.307 3.873 4.340 -0.266 0.000 0.211 121 L C 2.516 179.462 176.870 0.126 0.000 1.071 121 L CA 2.035 56.862 54.840 -0.020 0.000 0.749 121 L CB -0.960 41.228 42.059 0.215 0.000 0.890 121 L HN 0.382 nan 8.230 nan 0.000 0.431 122 H N -0.949 118.181 119.070 0.101 0.000 2.456 122 H HA -0.118 4.278 4.556 -0.267 0.000 0.296 122 H C 2.240 177.635 175.328 0.112 0.000 1.079 122 H CA 0.427 56.636 56.048 0.268 0.000 1.322 122 H CB -0.037 29.863 29.762 0.229 0.000 1.388 122 H HN 0.440 nan 8.280 nan 0.000 0.538 123 G N 1.451 110.298 108.800 0.078 0.000 2.432 123 G HA2 -0.185 3.615 3.960 -0.266 0.000 0.219 123 G HA3 -0.185 3.615 3.960 -0.266 0.000 0.219 123 G C 1.482 176.294 174.900 -0.147 0.000 1.135 123 G CA 0.901 45.974 45.100 -0.046 0.000 0.767 123 G HN 0.536 nan 8.290 nan 0.000 0.550 124 I N -2.767 117.659 120.570 -0.241 0.000 3.891 124 I HA 0.528 4.538 4.170 -0.266 0.000 0.331 124 I C 1.240 177.217 176.117 -0.232 0.000 1.406 124 I CA 0.117 61.273 61.300 -0.241 0.000 1.139 124 I CB -0.040 37.782 38.000 -0.297 0.000 1.056 124 I HN 0.136 nan 8.210 nan 0.000 0.399 125 G N 2.338 110.961 108.800 -0.295 0.000 2.198 125 G HA2 -0.248 3.552 3.960 -0.266 0.000 0.257 125 G HA3 -0.248 3.552 3.960 -0.266 0.000 0.257 125 G C -0.222 174.377 174.900 -0.501 0.000 1.042 125 G CA 0.225 44.896 45.100 -0.715 0.000 0.791 125 G HN 0.517 nan 8.290 nan 0.000 0.502 126 I N 0.358 120.953 120.570 0.040 0.000 2.433 126 I HA 0.571 4.581 4.170 -0.266 0.000 0.292 126 I C 0.362 176.842 176.117 0.604 0.000 1.001 126 I CA -0.682 60.781 61.300 0.271 0.000 1.119 126 I CB 2.335 40.423 38.000 0.146 0.000 1.289 126 I HN 0.113 nan 8.210 nan 0.000 0.438 127 T N 3.442 118.333 114.554 0.563 0.000 2.823 127 T HA 0.242 4.432 4.350 -0.266 0.000 0.279 127 T C 0.764 175.678 174.700 0.356 0.000 0.998 127 T CA -0.286 62.080 62.100 0.443 0.000 0.994 127 T CB 0.912 69.898 68.868 0.197 0.000 0.960 127 T HN 0.640 nan 8.240 nan 0.000 0.448 128 H N 4.487 123.710 119.070 0.254 0.000 2.333 128 H HA 0.097 4.493 4.556 -0.267 0.000 0.302 128 H C 1.269 176.646 175.328 0.081 0.000 1.075 128 H CA 1.914 58.050 56.048 0.145 0.000 1.348 128 H CB 0.200 29.984 29.762 0.036 0.000 1.393 128 H HN 0.838 nan 8.280 nan 0.000 0.509 129 R N -0.618 120.035 120.500 0.256 0.000 3.922 129 R HA -0.177 4.003 4.340 -0.266 0.000 0.447 129 R C -0.528 175.877 176.300 0.175 0.000 1.035 129 R CA 1.201 57.405 56.100 0.173 0.000 1.289 129 R CB -1.590 28.775 30.300 0.108 0.000 1.906 129 R HN 0.325 nan 8.270 nan 0.000 0.540 130 D N 0.313 120.925 120.400 0.353 0.000 3.078 130 D HA 0.283 4.763 4.640 -0.266 0.000 0.363 130 D C -0.459 175.872 176.300 0.051 0.000 1.391 130 D CA -0.256 53.852 54.000 0.181 0.000 0.754 130 D CB 0.277 41.126 40.800 0.081 0.000 1.238 130 D HN 0.146 nan 8.370 nan 0.000 0.500 131 I N 2.244 122.764 120.570 -0.085 0.000 2.517 131 I HA 0.137 4.147 4.170 -0.266 0.000 0.285 131 I C 0.427 176.318 176.117 -0.377 0.000 1.106 131 I CA 0.501 61.597 61.300 -0.339 0.000 1.402 131 I CB 0.240 38.101 38.000 -0.231 0.000 1.399 131 I HN 0.063 nan 8.210 nan 0.000 0.535 132 K N 5.296 125.409 120.400 -0.479 0.000 2.597 132 K HA 0.410 4.570 4.320 -0.266 0.000 0.282 132 K C -2.876 173.490 176.600 -0.391 0.000 0.975 132 K CA -1.513 54.312 56.287 -0.771 0.000 0.867 132 K CB 1.317 33.065 32.500 -1.253 0.000 1.465 132 K HN -0.074 nan 8.250 nan 0.000 0.417 133 P HA -0.223 nan 4.420 nan 0.000 0.217 133 P C 0.357 177.632 177.300 -0.041 0.000 1.148 133 P CA 1.480 64.549 63.100 -0.051 0.000 0.834 133 P CB 0.161 31.939 31.700 0.130 0.000 0.783 134 E N -0.959 119.172 120.200 -0.115 0.000 2.153 134 E HA -0.133 4.057 4.350 -0.266 0.000 0.194 134 E C 1.281 177.793 176.600 -0.147 0.000 0.988 134 E CA 0.966 57.259 56.400 -0.177 0.000 0.811 134 E CB -0.622 28.898 29.700 -0.300 0.000 0.746 134 E HN 0.275 nan 8.360 nan 0.000 0.466 135 N N -0.062 118.533 118.700 -0.175 0.000 2.270 135 N HA 0.091 4.672 4.740 -0.266 0.000 0.198 135 N C -0.632 174.779 175.510 -0.164 0.000 1.117 135 N CA 0.234 53.189 53.050 -0.159 0.000 0.845 135 N CB 0.533 38.918 38.487 -0.170 0.000 0.980 135 N HN 0.122 nan 8.380 nan 0.000 0.486 136 L N 1.629 122.761 121.223 -0.152 0.000 2.294 136 L HA 0.459 4.639 4.340 -0.266 0.000 0.283 136 L C -0.274 176.524 176.870 -0.120 0.000 1.015 136 L CA -0.441 54.313 54.840 -0.143 0.000 0.831 136 L CB 1.339 43.301 42.059 -0.162 0.000 1.217 136 L HN -0.234 nan 8.230 nan 0.000 0.420 137 L N 4.028 125.200 121.223 -0.085 0.000 2.352 137 L HA 0.614 4.794 4.340 -0.266 0.000 0.269 137 L C -0.430 176.394 176.870 -0.076 0.000 1.034 137 L CA -0.780 54.017 54.840 -0.070 0.000 0.806 137 L CB 1.731 43.770 42.059 -0.032 0.000 1.244 137 L HN 0.435 nan 8.230 nan 0.000 0.447 138 L N 1.268 122.444 121.223 -0.078 0.000 2.341 138 L HA 0.370 4.550 4.340 -0.266 0.000 0.278 138 L C -0.464 176.374 176.870 -0.055 0.000 1.005 138 L CA -0.867 53.941 54.840 -0.053 0.000 0.818 138 L CB 1.802 43.825 42.059 -0.059 0.000 1.259 138 L HN 0.654 nan 8.230 nan 0.000 0.418 139 D N 1.682 122.065 120.400 -0.028 0.000 2.478 139 D HA 0.008 4.489 4.640 -0.266 0.000 0.274 139 D C 0.940 177.210 176.300 -0.050 0.000 1.234 139 D CA -0.431 53.532 54.000 -0.063 0.000 1.069 139 D CB 0.445 41.230 40.800 -0.025 0.000 1.113 139 D HN 0.553 nan 8.370 nan 0.000 0.571 140 E N -0.008 120.158 120.200 -0.056 0.000 2.265 140 E HA -0.222 3.968 4.350 -0.266 0.000 0.196 140 E C 1.029 177.632 176.600 0.005 0.000 0.996 140 E CA 0.915 57.298 56.400 -0.028 0.000 0.832 140 E CB -0.391 29.298 29.700 -0.018 0.000 0.756 140 E HN 0.505 nan 8.360 nan 0.000 0.491 141 R N 0.712 121.222 120.500 0.017 0.000 2.552 141 R HA 0.069 4.249 4.340 -0.266 0.000 0.314 141 R C -0.441 175.892 176.300 0.054 0.000 1.041 141 R CA 0.119 56.236 56.100 0.028 0.000 1.076 141 R CB 0.235 30.548 30.300 0.022 0.000 1.290 141 R HN -0.064 nan 8.270 nan 0.000 0.563 142 D N 0.540 120.987 120.400 0.077 0.000 2.870 142 D HA -0.185 4.295 4.640 -0.266 0.000 0.228 142 D C -0.946 175.490 176.300 0.227 0.000 1.147 142 D CA 1.060 55.161 54.000 0.169 0.000 0.757 142 D CB -1.382 39.539 40.800 0.202 0.000 1.091 142 D HN 0.403 nan 8.370 nan 0.000 0.429 143 N N 0.158 118.935 118.700 0.130 0.000 2.514 143 N HA 0.392 4.973 4.740 -0.266 0.000 0.277 143 N C 0.290 175.875 175.510 0.125 0.000 1.126 143 N CA -0.446 52.681 53.050 0.129 0.000 0.978 143 N CB 1.344 39.873 38.487 0.070 0.000 1.106 143 N HN 0.208 nan 8.380 nan 0.000 0.461 144 L N 2.121 123.438 121.223 0.157 0.000 2.326 144 L HA 0.407 4.587 4.340 -0.266 0.000 0.278 144 L C -0.776 176.131 176.870 0.062 0.000 1.092 144 L CA -0.379 54.509 54.840 0.080 0.000 0.810 144 L CB 0.381 42.498 42.059 0.096 0.000 1.153 144 L HN 0.400 nan 8.230 nan 0.000 0.439 145 K N 6.723 127.139 120.400 0.026 0.000 2.471 145 K HA 0.442 4.602 4.320 -0.266 0.000 0.252 145 K C -0.997 175.618 176.600 0.026 0.000 0.938 145 K CA -0.562 55.755 56.287 0.051 0.000 0.796 145 K CB 2.388 34.918 32.500 0.051 0.000 1.161 145 K HN 0.602 nan 8.250 nan 0.000 0.425 146 I N 2.339 122.944 120.570 0.059 0.000 2.496 146 I HA 0.005 4.015 4.170 -0.266 0.000 0.285 146 I C 0.897 177.033 176.117 0.032 0.000 1.080 146 I CA 0.307 61.604 61.300 -0.006 0.000 1.404 146 I CB 0.870 38.891 38.000 0.033 0.000 1.403 146 I HN 0.659 nan 8.210 nan 0.000 0.539 147 S N 4.225 119.868 115.700 -0.094 0.000 2.671 147 S HA 0.499 4.809 4.470 -0.266 0.000 0.299 147 S C -0.616 173.851 174.600 -0.221 0.000 1.116 147 S CA -0.723 57.434 58.200 -0.071 0.000 0.912 147 S CB 2.023 65.219 63.200 -0.006 0.000 1.130 147 S HN 0.753 nan 8.310 nan 0.000 0.501 148 D N -0.167 120.139 120.400 -0.156 0.000 4.465 148 D HA -0.156 4.324 4.640 -0.266 0.000 0.244 148 D C -1.037 174.992 176.300 -0.452 0.000 1.062 148 D CA 0.375 54.278 54.000 -0.161 0.000 1.227 148 D CB -1.214 39.525 40.800 -0.102 0.000 0.829 148 D HN 0.550 nan 8.370 nan 0.000 0.402 149 F N 0.861 120.778 119.950 -0.055 0.000 2.730 149 F HA 0.350 4.717 4.527 -0.267 0.000 0.295 149 F C 2.171 177.920 175.800 -0.085 0.000 1.143 149 F CA 0.107 58.019 58.000 -0.146 0.000 1.367 149 F CB 0.696 39.649 39.000 -0.078 0.000 0.970 149 F HN 0.367 nan 8.300 nan 0.000 0.514 150 G N 0.089 108.913 108.800 0.041 0.000 2.443 150 G HA2 -0.130 3.670 3.960 -0.266 0.000 0.219 150 G HA3 -0.130 3.670 3.960 -0.266 0.000 0.219 150 G C 1.338 176.335 174.900 0.161 0.000 1.131 150 G CA 0.619 45.834 45.100 0.192 0.000 0.775 150 G HN 0.420 nan 8.290 nan 0.000 0.547 151 L N 0.175 121.387 121.223 -0.018 0.000 2.766 151 L HA 0.418 4.598 4.340 -0.266 0.000 0.242 151 L C 1.422 178.290 176.870 -0.004 0.000 1.136 151 L CA -0.474 54.365 54.840 -0.001 0.000 0.933 151 L CB 0.246 42.273 42.059 -0.054 0.000 1.241 151 L HN 0.167 nan 8.230 nan 0.000 0.522 152 A N 0.246 123.055 122.820 -0.019 0.000 2.425 152 A HA 0.483 4.643 4.320 -0.266 0.000 0.242 152 A C 0.196 177.841 177.584 0.101 0.000 1.077 152 A CA 0.517 52.592 52.037 0.063 0.000 0.781 152 A CB 0.666 19.791 19.000 0.209 0.000 1.020 152 A HN 0.127 nan 8.150 nan 0.000 0.494 153 T N -0.203 114.435 114.554 0.139 0.000 2.821 153 T HA 0.447 4.638 4.350 -0.266 0.000 0.306 153 T C -1.235 173.558 174.700 0.155 0.000 1.313 153 T CA -0.398 61.770 62.100 0.114 0.000 1.012 153 T CB 1.088 70.012 68.868 0.094 0.000 1.298 153 T HN 0.677 nan 8.240 nan 0.000 0.502 154 V N 4.572 124.538 119.914 0.087 0.000 2.461 154 V HA 0.367 4.327 4.120 -0.266 0.000 0.275 154 V C 0.593 176.741 176.094 0.090 0.000 1.047 154 V CA 0.004 62.334 62.300 0.049 0.000 0.955 154 V CB 0.505 32.325 31.823 -0.006 0.000 0.988 154 V HN 0.841 nan 8.190 nan 0.000 0.471 155 F N 3.141 123.111 119.950 0.032 0.000 2.706 155 F HA 0.549 4.916 4.527 -0.267 0.000 0.313 155 F C 0.565 176.382 175.800 0.028 0.000 1.096 155 F CA -0.512 57.498 58.000 0.016 0.000 1.219 155 F CB 0.256 39.259 39.000 0.005 0.000 1.051 155 F HN 0.322 nan 8.300 nan 0.000 0.568 156 R N 0.669 120.839 120.500 -0.549 0.000 2.564 156 R HA 0.430 4.610 4.340 -0.266 0.000 0.284 156 R C -2.504 173.716 176.300 -0.134 0.000 1.031 156 R CA -0.655 55.235 56.100 -0.350 0.000 0.904 156 R CB 1.946 31.908 30.300 -0.563 0.000 1.199 156 R HN 0.244 nan 8.270 nan 0.000 0.443 157 Y N 3.359 123.560 120.300 -0.166 0.000 2.441 157 Y HA 0.204 4.593 4.550 -0.268 0.000 0.334 157 Y C -0.402 175.447 175.900 -0.085 0.000 1.061 157 Y CA -0.520 57.506 58.100 -0.123 0.000 1.032 157 Y CB 1.708 40.110 38.460 -0.096 0.000 1.266 157 Y HN 0.957 nan 8.280 nan 0.000 0.441 158 N N 4.094 122.535 118.700 -0.432 0.000 2.721 158 N HA -0.327 4.253 4.740 -0.266 0.000 0.249 158 N C -0.295 175.147 175.510 -0.113 0.000 1.072 158 N CA 0.902 53.805 53.050 -0.246 0.000 0.710 158 N CB -0.772 37.649 38.487 -0.110 0.000 0.993 158 N HN 0.756 nan 8.380 nan 0.000 0.547 159 N N -0.730 117.898 118.700 -0.121 0.000 2.714 159 N HA -0.194 4.386 4.740 -0.266 0.000 0.250 159 N C -1.360 174.135 175.510 -0.026 0.000 1.117 159 N CA 1.086 54.093 53.050 -0.071 0.000 0.719 159 N CB -0.154 38.298 38.487 -0.059 0.000 1.081 159 N HN 0.322 nan 8.380 nan 0.000 0.557 160 R N 0.924 121.418 120.500 -0.009 0.000 2.439 160 R HA 0.280 4.460 4.340 -0.266 0.000 0.310 160 R C -0.209 176.114 176.300 0.039 0.000 0.955 160 R CA -0.519 55.596 56.100 0.024 0.000 0.853 160 R CB 1.216 31.538 30.300 0.035 0.000 1.171 160 R HN 0.372 nan 8.270 nan 0.000 0.449 161 E N 2.542 122.784 120.200 0.069 0.000 2.331 161 E HA 0.145 4.335 4.350 -0.266 0.000 0.272 161 E C -0.585 176.070 176.600 0.091 0.000 1.036 161 E CA -0.417 56.058 56.400 0.125 0.000 0.864 161 E CB 1.092 30.916 29.700 0.207 0.000 1.035 161 E HN 0.283 nan 8.360 nan 0.000 0.408 162 R N 5.142 125.704 120.500 0.104 0.000 2.338 162 R HA 0.314 4.494 4.340 -0.266 0.000 0.317 162 R C -0.698 175.604 176.300 0.003 0.000 0.968 162 R CA -0.596 55.525 56.100 0.035 0.000 0.849 162 R CB 0.653 30.972 30.300 0.031 0.000 1.128 162 R HN 0.523 nan 8.270 nan 0.000 0.448 163 L N 5.282 126.444 121.223 -0.102 0.000 2.417 163 L HA 0.284 4.464 4.340 -0.266 0.000 0.268 163 L C 0.071 176.779 176.870 -0.270 0.000 1.158 163 L CA -0.445 54.258 54.840 -0.227 0.000 0.819 163 L CB 0.679 42.556 42.059 -0.303 0.000 1.112 163 L HN 0.493 nan 8.230 nan 0.000 0.458 164 L N 2.351 123.316 121.223 -0.430 0.000 2.387 164 L HA 0.408 4.588 4.340 -0.266 0.000 0.266 164 L C 0.736 176.987 176.870 -1.033 0.000 1.059 164 L CA -0.425 54.091 54.840 -0.540 0.000 0.801 164 L CB 1.073 42.934 42.059 -0.330 0.000 1.223 164 L HN 0.799 nan 8.230 nan 0.000 0.456 165 N N -0.361 117.956 118.700 -0.638 0.000 1.952 165 N HA -0.018 4.562 4.740 -0.266 0.000 0.228 165 N C 0.031 175.504 175.510 -0.062 0.000 1.398 165 N CA -0.417 52.349 53.050 -0.474 0.000 0.817 165 N CB 0.851 39.178 38.487 -0.267 0.000 1.101 165 N HN 0.470 nan 8.380 nan 0.000 0.498 166 K N 1.967 122.372 120.400 0.009 0.000 2.379 166 K HA 0.185 4.345 4.320 -0.266 0.000 0.284 166 K C -0.196 176.531 176.600 0.211 0.000 1.044 166 K CA -0.215 56.130 56.287 0.096 0.000 0.974 166 K CB 0.786 33.325 32.500 0.065 0.000 0.962 166 K HN 0.069 nan 8.250 nan 0.000 0.474 167 M N 4.602 124.288 119.600 0.144 0.000 2.184 167 M HA 0.082 4.402 4.480 -0.266 0.000 0.351 167 M C -0.428 175.915 176.300 0.072 0.000 1.395 167 M CA -0.158 55.205 55.300 0.105 0.000 1.117 167 M CB 0.543 33.175 32.600 0.053 0.000 1.708 167 M HN 0.671 nan 8.290 nan 0.000 0.468 168 C N 2.954 122.291 119.300 0.062 0.000 3.173 168 C HA 0.943 5.243 4.460 -0.266 0.000 0.310 168 C C 0.223 175.232 174.990 0.032 0.000 1.306 168 C CA 0.842 59.889 59.018 0.050 0.000 1.426 168 C CB 1.350 29.137 27.740 0.079 0.000 1.800 168 C HN 1.094 nan 8.230 nan 0.000 0.470 169 G N 2.561 111.377 108.800 0.027 0.000 2.337 169 G HA2 0.209 4.009 3.960 -0.266 0.000 0.197 169 G HA3 0.209 4.009 3.960 -0.266 0.000 0.197 169 G C -0.762 174.166 174.900 0.047 0.000 1.238 169 G CA 0.072 45.198 45.100 0.043 0.000 1.119 169 G HN 1.148 nan 8.290 nan 0.000 0.514 170 T N 1.313 115.929 114.554 0.104 0.000 2.937 170 T HA 0.525 4.716 4.350 -0.266 0.000 0.297 170 T C 1.703 176.507 174.700 0.173 0.000 0.991 170 T CA -0.185 62.000 62.100 0.142 0.000 0.990 170 T CB 1.602 70.600 68.868 0.216 0.000 0.991 170 T HN 0.655 nan 8.240 nan 0.000 0.440 171 L N 3.135 124.415 121.223 0.094 0.000 2.054 171 L HA -0.168 4.012 4.340 -0.266 0.000 0.220 171 L C -0.638 176.284 176.870 0.086 0.000 1.081 171 L CA 2.025 56.903 54.840 0.063 0.000 0.780 171 L CB -1.199 40.880 42.059 0.032 0.000 0.893 171 L HN 0.474 nan 8.230 nan 0.000 0.438 172 P HA -0.168 nan 4.420 nan 0.000 0.220 172 P C 0.814 178.018 177.300 -0.160 0.000 1.148 172 P CA 1.474 64.508 63.100 -0.110 0.000 0.803 172 P CB -0.013 31.463 31.700 -0.373 0.000 0.782 173 Y N -2.390 118.013 120.300 0.171 0.000 2.462 173 Y HA 0.164 4.555 4.550 -0.265 0.000 0.261 173 Y C 1.212 177.294 175.900 0.304 0.000 1.146 173 Y CA -0.244 57.988 58.100 0.219 0.000 1.283 173 Y CB -0.209 38.320 38.460 0.115 0.000 1.090 173 Y HN -0.254 nan 8.280 nan 0.000 0.526 174 V N 1.164 121.246 119.914 0.279 0.000 2.732 174 V HA 0.579 4.540 4.120 -0.266 0.000 0.297 174 V C 0.328 176.263 176.094 -0.266 0.000 1.060 174 V CA -0.967 61.367 62.300 0.057 0.000 1.038 174 V CB 0.803 32.604 31.823 -0.036 0.000 1.003 174 V HN 0.222 nan 8.190 nan 0.000 0.481 175 A N 8.218 130.701 122.820 -0.563 0.000 2.407 175 A HA 0.482 4.642 4.320 -0.266 0.000 0.248 175 A C -1.127 175.893 177.584 -0.941 0.000 1.082 175 A CA -0.910 50.378 52.037 -1.249 0.000 0.785 175 A CB 0.121 18.690 19.000 -0.718 0.000 1.020 175 A HN 0.770 nan 8.150 nan 0.000 0.489 176 P HA -0.214 nan 4.420 nan 0.000 0.219 176 P C 0.984 178.017 177.300 -0.445 0.000 1.146 176 P CA 1.518 64.213 63.100 -0.676 0.000 0.808 176 P CB 0.097 31.428 31.700 -0.615 0.000 0.779 177 E N 0.350 120.293 120.200 -0.429 0.000 2.204 177 E HA -0.144 4.046 4.350 -0.266 0.000 0.194 177 E C 1.975 178.351 176.600 -0.374 0.000 0.989 177 E CA 0.805 57.030 56.400 -0.292 0.000 0.824 177 E CB -1.288 28.300 29.700 -0.186 0.000 0.756 177 E HN 0.203 nan 8.360 nan 0.000 0.477 178 L N 0.727 121.579 121.223 -0.617 0.000 2.191 178 L HA -0.102 4.078 4.340 -0.266 0.000 0.212 178 L C 2.518 179.233 176.870 -0.259 0.000 1.103 178 L CA 1.221 55.678 54.840 -0.638 0.000 0.769 178 L CB -0.303 41.389 42.059 -0.612 0.000 0.908 178 L HN 0.131 nan 8.230 nan 0.000 0.438 179 L N -0.902 120.173 121.223 -0.247 0.000 2.446 179 L HA -0.038 4.142 4.340 -0.266 0.000 0.219 179 L C 1.883 178.690 176.870 -0.106 0.000 1.116 179 L CA 0.603 55.348 54.840 -0.159 0.000 0.844 179 L CB -0.236 41.709 42.059 -0.190 0.000 0.970 179 L HN 0.351 nan 8.230 nan 0.000 0.457 180 K N -1.555 118.782 120.400 -0.105 0.000 2.477 180 K HA 0.238 4.398 4.320 -0.266 0.000 0.208 180 K C 0.228 176.820 176.600 -0.013 0.000 1.117 180 K CA -0.435 55.820 56.287 -0.055 0.000 1.039 180 K CB 0.816 33.279 32.500 -0.062 0.000 0.937 180 K HN -0.065 nan 8.250 nan 0.000 0.570 181 R N 1.183 121.695 120.500 0.021 0.000 2.740 181 R HA 0.304 4.484 4.340 -0.266 0.000 0.282 181 R C 0.213 176.596 176.300 0.138 0.000 0.969 181 R CA -0.703 55.442 56.100 0.076 0.000 0.918 181 R CB 1.438 31.803 30.300 0.108 0.000 1.175 181 R HN 0.054 nan 8.270 nan 0.000 0.464 182 R N 0.763 121.310 120.500 0.078 0.000 2.090 182 R HA 0.005 4.185 4.340 -0.266 0.000 0.228 182 R C -0.258 176.036 176.300 -0.010 0.000 1.110 182 R CA 1.419 57.547 56.100 0.047 0.000 0.973 182 R CB 0.536 30.835 30.300 -0.003 0.000 0.869 182 R HN 0.559 nan 8.270 nan 0.000 0.440 183 E N -0.903 119.268 120.200 -0.048 0.000 2.312 183 E HA 0.345 4.535 4.350 -0.266 0.000 0.267 183 E C -1.447 175.053 176.600 -0.167 0.000 0.894 183 E CA -0.807 55.418 56.400 -0.291 0.000 0.773 183 E CB 1.959 31.514 29.700 -0.242 0.000 1.241 183 E HN 0.037 nan 8.360 nan 0.000 0.432 184 F N -2.047 117.838 119.950 -0.110 0.000 2.693 184 F HA 0.382 4.748 4.527 -0.267 0.000 0.309 184 F C -0.542 175.169 175.800 -0.147 0.000 1.129 184 F CA -1.212 56.724 58.000 -0.107 0.000 0.948 184 F CB 0.626 39.593 39.000 -0.055 0.000 1.315 184 F HN 0.300 nan 8.300 nan 0.000 0.447 185 H N 1.218 120.385 119.070 0.162 0.000 2.732 185 H HA 0.404 4.800 4.556 -0.267 0.000 0.351 185 H C 0.751 176.106 175.328 0.045 0.000 1.090 185 H CA 0.726 56.803 56.048 0.048 0.000 1.431 185 H CB 1.932 31.704 29.762 0.016 0.000 1.447 185 H HN 0.952 nan 8.280 nan 0.000 0.582 186 A N 3.819 126.615 122.820 -0.040 0.000 1.873 186 A HA -0.143 4.018 4.320 -0.266 0.000 0.215 186 A C 2.153 179.554 177.584 -0.306 0.000 1.186 186 A CA 1.324 53.234 52.037 -0.211 0.000 0.616 186 A CB -0.283 18.365 19.000 -0.587 0.000 0.823 186 A HN 0.825 nan 8.150 nan 0.000 0.442 187 E N -0.349 119.520 120.200 -0.552 0.000 2.049 187 E HA -0.181 4.010 4.350 -0.266 0.000 0.198 187 E C -0.584 176.012 176.600 -0.008 0.000 1.007 187 E CA 1.690 57.819 56.400 -0.452 0.000 0.809 187 E CB -1.055 28.367 29.700 -0.464 0.000 0.749 187 E HN 0.461 nan 8.360 nan 0.000 0.450 188 P HA -0.126 nan 4.420 nan 0.000 0.219 188 P C 1.317 178.716 177.300 0.165 0.000 1.146 188 P CA 0.873 64.046 63.100 0.122 0.000 0.808 188 P CB 0.100 31.865 31.700 0.109 0.000 0.779 189 V N 0.127 120.104 119.914 0.104 0.000 2.427 189 V HA -0.201 3.760 4.120 -0.266 0.000 0.248 189 V C 1.921 178.132 176.094 0.194 0.000 1.051 189 V CA 2.005 64.360 62.300 0.092 0.000 1.048 189 V CB -1.042 30.785 31.823 0.007 0.000 0.666 189 V HN 0.101 nan 8.190 nan 0.000 0.456 190 D N -0.213 120.311 120.400 0.206 0.000 2.183 190 D HA -0.083 4.397 4.640 -0.266 0.000 0.203 190 D C 2.157 178.591 176.300 0.223 0.000 0.969 190 D CA 0.885 55.023 54.000 0.231 0.000 0.842 190 D CB -0.040 40.945 40.800 0.309 0.000 0.957 190 D HN 0.281 nan 8.370 nan 0.000 0.484 191 V N 0.864 120.928 119.914 0.250 0.000 2.343 191 V HA -0.188 3.772 4.120 -0.266 0.000 0.247 191 V C 2.165 178.424 176.094 0.275 0.000 1.051 191 V CA 1.194 63.632 62.300 0.230 0.000 1.036 191 V CB -0.372 31.585 31.823 0.223 0.000 0.654 191 V HN 0.401 nan 8.190 nan 0.000 0.451 192 W N 1.677 123.061 121.300 0.140 0.000 2.335 192 W HA -0.246 4.254 4.660 -0.267 0.000 0.311 192 W C 2.753 179.373 176.519 0.168 0.000 1.213 192 W CA 2.610 60.048 57.345 0.154 0.000 1.274 192 W CB -0.676 28.861 29.460 0.128 0.000 1.148 192 W HN 0.505 nan 8.180 nan 0.000 0.498 193 S N 0.250 116.223 115.700 0.455 0.000 2.382 193 S HA -0.238 4.072 4.470 -0.266 0.000 0.228 193 S C 2.018 176.749 174.600 0.218 0.000 1.027 193 S CA 1.590 60.009 58.200 0.365 0.000 0.991 193 S CB -1.363 62.013 63.200 0.293 0.000 0.823 193 S HN 0.278 nan 8.310 nan 0.000 0.469 194 C N 2.051 121.459 119.300 0.180 0.000 2.422 194 C HA 0.092 4.392 4.460 -0.266 0.000 0.279 194 C C 3.045 178.193 174.990 0.263 0.000 1.305 194 C CA 0.419 59.557 59.018 0.199 0.000 1.757 194 C CB -1.951 25.893 27.740 0.174 0.000 1.962 194 C HN 0.786 nan 8.230 nan 0.000 0.499 195 G N 0.696 109.576 108.800 0.134 0.000 2.418 195 G HA2 -0.131 3.669 3.960 -0.266 0.000 0.217 195 G HA3 -0.131 3.669 3.960 -0.266 0.000 0.217 195 G C 1.370 176.185 174.900 -0.142 0.000 1.158 195 G CA 0.681 45.763 45.100 -0.029 0.000 0.771 195 G HN 0.396 nan 8.290 nan 0.000 0.545 196 I N 0.959 121.438 120.570 -0.152 0.000 2.394 196 I HA -0.073 3.937 4.170 -0.266 0.000 0.251 196 I C 2.888 178.996 176.117 -0.015 0.000 1.136 196 I CA 0.591 61.787 61.300 -0.173 0.000 1.425 196 I CB -1.001 36.947 38.000 -0.088 0.000 1.079 196 I HN 0.024 nan 8.210 nan 0.000 0.425 197 V N 0.843 120.838 119.914 0.134 0.000 2.407 197 V HA -0.235 3.725 4.120 -0.266 0.000 0.248 197 V C 2.501 178.635 176.094 0.067 0.000 1.055 197 V CA 1.241 63.629 62.300 0.146 0.000 1.049 197 V CB -0.542 31.364 31.823 0.138 0.000 0.662 197 V HN 0.306 nan 8.190 nan 0.000 0.455 198 L N -0.015 121.236 121.223 0.046 0.000 2.093 198 L HA -0.118 4.062 4.340 -0.266 0.000 0.208 198 L C 2.436 179.197 176.870 -0.181 0.000 1.085 198 L CA 2.359 57.153 54.840 -0.077 0.000 0.755 198 L CB -1.031 40.848 42.059 -0.300 0.000 0.904 198 L HN 0.337 nan 8.230 nan 0.000 0.435 199 T N -0.044 114.377 114.554 -0.222 0.000 2.746 199 T HA -0.169 4.021 4.350 -0.266 0.000 0.267 199 T C 1.917 176.439 174.700 -0.297 0.000 1.039 199 T CA 1.395 63.306 62.100 -0.316 0.000 1.142 199 T CB -0.546 68.061 68.868 -0.436 0.000 0.866 199 T HN 0.524 nan 8.240 nan 0.000 0.444 200 A N 1.478 124.169 122.820 -0.214 0.000 1.902 200 A HA -0.032 4.128 4.320 -0.266 0.000 0.217 200 A C 2.346 179.850 177.584 -0.133 0.000 1.181 200 A CA 1.447 53.383 52.037 -0.169 0.000 0.623 200 A CB -0.664 18.300 19.000 -0.058 0.000 0.818 200 A HN 0.455 nan 8.150 nan 0.000 0.443 201 M N -0.870 118.682 119.600 -0.080 0.000 2.213 201 M HA -0.041 4.279 4.480 -0.266 0.000 0.263 201 M C 1.669 177.927 176.300 -0.069 0.000 1.062 201 M CA 1.211 56.490 55.300 -0.036 0.000 1.105 201 M CB -0.332 32.302 32.600 0.057 0.000 1.385 201 M HN 0.344 nan 8.290 nan 0.000 0.417 202 L N -1.330 119.812 121.223 -0.134 0.000 2.529 202 L HA 0.136 4.316 4.340 -0.266 0.000 0.223 202 L C 1.952 178.713 176.870 -0.182 0.000 1.113 202 L CA 0.104 54.849 54.840 -0.157 0.000 0.861 202 L CB -0.134 41.789 42.059 -0.227 0.000 1.012 202 L HN 0.200 nan 8.230 nan 0.000 0.461 203 A N -1.233 121.455 122.820 -0.221 0.000 2.427 203 A HA 0.453 4.614 4.320 -0.266 0.000 0.225 203 A C 1.534 178.984 177.584 -0.223 0.000 1.257 203 A CA 0.543 52.431 52.037 -0.248 0.000 0.985 203 A CB 0.382 19.161 19.000 -0.369 0.000 1.136 203 A HN 0.303 nan 8.150 nan 0.000 0.538 204 G N 0.588 109.267 108.800 -0.202 0.000 2.179 204 G HA2 -0.233 3.567 3.960 -0.266 0.000 0.257 204 G HA3 -0.233 3.567 3.960 -0.266 0.000 0.257 204 G C -0.154 174.625 174.900 -0.202 0.000 1.010 204 G CA 0.991 45.979 45.100 -0.186 0.000 0.736 204 G HN 1.393 nan 8.290 nan 0.000 0.513 205 E N -1.201 118.849 120.200 -0.251 0.000 2.390 205 E HA 0.643 4.833 4.350 -0.266 0.000 0.280 205 E C -0.609 175.777 176.600 -0.357 0.000 0.992 205 E CA -1.371 54.871 56.400 -0.263 0.000 0.790 205 E CB 0.970 30.514 29.700 -0.261 0.000 1.248 205 E HN 0.184 nan 8.360 nan 0.000 0.447 206 L N 2.720 123.736 121.223 -0.344 0.000 2.350 206 L HA 0.334 4.514 4.340 -0.266 0.000 0.275 206 L C -1.246 175.288 176.870 -0.559 0.000 1.099 206 L CA -1.782 52.772 54.840 -0.477 0.000 0.808 206 L CB 0.965 42.770 42.059 -0.424 0.000 1.149 206 L HN 0.626 nan 8.230 nan 0.000 0.442 207 P HA -0.082 nan 4.420 nan 0.000 0.219 207 P C -0.796 176.288 177.300 -0.361 0.000 1.150 207 P CA 1.122 63.714 63.100 -0.846 0.000 0.814 207 P CB 0.171 31.032 31.700 -1.399 0.000 0.787 208 W N -2.428 118.844 121.300 -0.047 0.000 3.146 208 W HA 0.421 4.921 4.660 -0.267 0.000 0.319 208 W C 0.107 176.602 176.519 -0.041 0.000 1.258 208 W CA -0.864 56.488 57.345 0.011 0.000 1.189 208 W CB -0.439 29.096 29.460 0.125 0.000 1.412 208 W HN -0.435 nan 8.180 nan 0.000 0.567 209 D N 0.558 121.108 120.400 0.251 0.000 2.178 209 D HA -0.098 4.383 4.640 -0.266 0.000 0.202 209 D C 0.383 176.779 176.300 0.160 0.000 0.974 209 D CA 1.671 55.750 54.000 0.131 0.000 0.841 209 D CB 0.375 41.228 40.800 0.088 0.000 0.953 209 D HN 0.554 nan 8.370 nan 0.000 0.478 210 Q N -1.474 118.457 119.800 0.219 0.000 2.594 210 Q HA 0.275 4.456 4.340 -0.266 0.000 0.278 210 Q C -3.105 172.731 176.000 -0.273 0.000 0.961 210 Q CA -1.448 54.394 55.803 0.066 0.000 0.844 210 Q CB 1.990 30.709 28.738 -0.032 0.000 1.475 210 Q HN -0.222 nan 8.270 nan 0.000 0.389 211 P HA 0.046 nan 4.420 nan 0.000 0.225 211 P C -0.828 175.752 177.300 -1.200 0.000 1.813 211 P CA 0.226 62.370 63.100 -1.593 0.000 1.013 211 P CB -0.037 30.878 31.700 -1.308 0.000 1.961 212 S N -0.163 115.152 115.700 -0.640 0.000 2.568 212 S HA 0.375 4.685 4.470 -0.266 0.000 0.293 212 S C 0.609 175.247 174.600 0.063 0.000 1.089 212 S CA -0.640 57.428 58.200 -0.219 0.000 0.945 212 S CB 1.550 64.666 63.200 -0.140 0.000 1.077 212 S HN -0.129 nan 8.310 nan 0.000 0.485 213 D N 1.739 122.202 120.400 0.104 0.000 2.263 213 D HA -0.073 4.408 4.640 -0.266 0.000 0.208 213 D C 2.081 178.428 176.300 0.078 0.000 0.971 213 D CA 1.670 55.742 54.000 0.119 0.000 0.867 213 D CB -0.324 40.513 40.800 0.062 0.000 0.929 213 D HN 0.690 nan 8.370 nan 0.000 0.492 214 S N -0.975 114.753 115.700 0.047 0.000 2.474 214 S HA -0.116 4.194 4.470 -0.266 0.000 0.235 214 S C 1.268 175.904 174.600 0.059 0.000 0.997 214 S CA -0.068 58.155 58.200 0.038 0.000 0.949 214 S CB -0.477 62.734 63.200 0.017 0.000 0.766 214 S HN 0.249 nan 8.310 nan 0.000 0.517 215 C N 2.735 122.085 119.300 0.082 0.000 2.349 215 C HA 0.457 4.758 4.460 -0.266 0.000 0.348 215 C C 1.795 176.883 174.990 0.163 0.000 1.223 215 C CA -0.598 58.493 59.018 0.121 0.000 1.746 215 C CB 0.037 27.851 27.740 0.124 0.000 2.360 215 C HN 0.696 nan 8.230 nan 0.000 0.533 216 Q N 3.048 122.931 119.800 0.139 0.000 2.096 216 Q HA -0.167 4.013 4.340 -0.266 0.000 0.204 216 Q C 1.708 177.821 176.000 0.189 0.000 0.982 216 Q CA 2.306 58.190 55.803 0.135 0.000 0.850 216 Q CB 0.038 28.840 28.738 0.106 0.000 0.901 216 Q HN 0.859 nan 8.270 nan 0.000 0.422 217 E N -1.023 119.332 120.200 0.258 0.000 2.160 217 E HA -0.177 4.013 4.350 -0.266 0.000 0.195 217 E C 1.539 178.451 176.600 0.520 0.000 0.991 217 E CA 1.232 57.855 56.400 0.372 0.000 0.810 217 E CB -0.485 29.455 29.700 0.400 0.000 0.742 217 E HN 0.494 nan 8.360 nan 0.000 0.466 218 Y N 0.946 121.419 120.300 0.288 0.000 2.220 218 Y HA -0.145 4.245 4.550 -0.266 0.000 0.291 218 Y C 2.167 178.100 175.900 0.056 0.000 1.129 218 Y CA 1.458 59.557 58.100 -0.002 0.000 1.161 218 Y CB -0.243 37.970 38.460 -0.412 0.000 0.997 218 Y HN -0.052 nan 8.280 nan 0.000 0.522 219 S N 0.177 115.849 115.700 -0.047 0.000 2.383 219 S HA -0.175 4.135 4.470 -0.266 0.000 0.227 219 S C 1.506 176.061 174.600 -0.074 0.000 1.026 219 S CA 1.338 59.465 58.200 -0.122 0.000 0.981 219 S CB -0.386 62.805 63.200 -0.015 0.000 0.818 219 S HN 0.495 nan 8.310 nan 0.000 0.472 220 D N 0.631 121.062 120.400 0.052 0.000 2.149 220 D HA -0.126 4.354 4.640 -0.266 0.000 0.198 220 D C 1.399 177.741 176.300 0.071 0.000 0.990 220 D CA 0.745 54.791 54.000 0.076 0.000 0.839 220 D CB -0.278 40.618 40.800 0.160 0.000 0.948 220 D HN 0.568 nan 8.370 nan 0.000 0.460 221 W N 1.800 123.068 121.300 -0.053 0.000 2.381 221 W HA -0.133 4.368 4.660 -0.266 0.000 0.301 221 W C 1.529 177.896 176.519 -0.254 0.000 1.205 221 W CA 0.817 58.066 57.345 -0.159 0.000 1.285 221 W CB -0.019 29.469 29.460 0.048 0.000 1.133 221 W HN -0.063 nan 8.180 nan 0.000 0.521 222 K N 0.502 120.680 120.400 -0.371 0.000 2.280 222 K HA -0.172 3.988 4.320 -0.266 0.000 0.202 222 K C 1.535 177.923 176.600 -0.353 0.000 1.047 222 K CA 1.507 57.523 56.287 -0.452 0.000 0.942 222 K CB -0.231 32.029 32.500 -0.401 0.000 0.739 222 K HN 0.351 nan 8.250 nan 0.000 0.457 223 E N 0.435 120.477 120.200 -0.262 0.000 2.478 223 E HA -0.012 4.178 4.350 -0.266 0.000 0.194 223 E C -0.173 176.290 176.600 -0.228 0.000 1.045 223 E CA 0.068 56.353 56.400 -0.192 0.000 0.868 223 E CB 0.294 29.931 29.700 -0.105 0.000 0.885 223 E HN 0.100 nan 8.360 nan 0.000 0.505 224 K N 0.266 120.458 120.400 -0.346 0.000 3.338 224 K HA -0.159 4.001 4.320 -0.266 0.000 0.292 224 K C -0.604 175.845 176.600 -0.251 0.000 1.268 224 K CA 0.485 56.551 56.287 -0.369 0.000 0.853 224 K CB -1.671 30.625 32.500 -0.339 0.000 1.342 224 K HN 0.149 nan 8.250 nan 0.000 0.501 225 K N 1.684 121.923 120.400 -0.269 0.000 2.715 225 K HA 0.030 4.190 4.320 -0.266 0.000 0.248 225 K C 1.300 177.609 176.600 -0.486 0.000 1.276 225 K CA 0.572 56.528 56.287 -0.552 0.000 1.209 225 K CB -0.216 31.983 32.500 -0.502 0.000 1.509 225 K HN 0.276 nan 8.250 nan 0.000 0.261 226 T N -2.555 111.867 114.554 -0.219 0.000 3.160 226 T HA -0.108 4.083 4.350 -0.266 0.000 0.257 226 T C 1.440 176.222 174.700 0.136 0.000 1.147 226 T CA 0.235 62.388 62.100 0.089 0.000 1.064 226 T CB -0.441 68.518 68.868 0.152 0.000 0.949 226 T HN 0.510 nan 8.240 nan 0.000 0.526 227 Y N 0.660 121.066 120.300 0.177 0.000 2.578 227 Y HA 0.547 4.937 4.550 -0.266 0.000 0.297 227 Y C 0.513 176.489 175.900 0.127 0.000 1.176 227 Y CA -1.368 56.806 58.100 0.124 0.000 1.315 227 Y CB -0.814 37.694 38.460 0.079 0.000 1.031 227 Y HN 0.172 nan 8.280 nan 0.000 0.524 228 L N 0.952 122.227 121.223 0.086 0.000 2.358 228 L HA 0.339 4.519 4.340 -0.266 0.000 0.268 228 L C 0.019 176.932 176.870 0.072 0.000 1.032 228 L CA -1.112 53.801 54.840 0.123 0.000 0.805 228 L CB 0.707 42.809 42.059 0.071 0.000 1.253 228 L HN 0.044 nan 8.230 nan 0.000 0.452 229 N N 2.130 120.813 118.700 -0.028 0.000 2.482 229 N HA 0.125 4.705 4.740 -0.266 0.000 0.260 229 N C -1.699 173.564 175.510 -0.412 0.000 1.236 229 N CA -1.049 51.882 53.050 -0.198 0.000 0.938 229 N CB 0.959 39.347 38.487 -0.165 0.000 1.128 229 N HN 0.420 nan 8.380 nan 0.000 0.448 230 P HA 0.021 nan 4.420 nan 0.000 0.240 230 P C 0.660 177.564 177.300 -0.661 0.000 1.190 230 P CA 0.605 63.244 63.100 -0.769 0.000 0.781 230 P CB 0.082 31.216 31.700 -0.944 0.000 0.931 231 W N 3.064 124.293 121.300 -0.119 0.000 2.350 231 W HA -0.122 4.378 4.660 -0.267 0.000 0.289 231 W C 2.247 178.733 176.519 -0.055 0.000 1.215 231 W CA 0.996 58.288 57.345 -0.088 0.000 1.236 231 W CB -1.087 28.383 29.460 0.016 0.000 1.130 231 W HN 0.048 nan 8.180 nan 0.000 0.541 232 K N 1.048 121.508 120.400 0.099 0.000 2.362 232 K HA -0.044 4.116 4.320 -0.266 0.000 0.200 232 K C 1.412 178.018 176.600 0.011 0.000 1.046 232 K CA 1.233 57.568 56.287 0.079 0.000 0.952 232 K CB -0.416 32.135 32.500 0.086 0.000 0.753 232 K HN 0.158 nan 8.250 nan 0.000 0.466 233 K N 0.723 121.090 120.400 -0.055 0.000 2.426 233 K HA 0.185 4.345 4.320 -0.266 0.000 0.193 233 K C 0.219 176.768 176.600 -0.085 0.000 1.028 233 K CA 0.171 56.409 56.287 -0.081 0.000 1.047 233 K CB 0.176 32.596 32.500 -0.133 0.000 0.821 233 K HN 0.170 nan 8.250 nan 0.000 0.513 234 I N 1.386 121.914 120.570 -0.070 0.000 2.359 234 I HA 0.060 4.071 4.170 -0.266 0.000 0.294 234 I C 0.305 176.385 176.117 -0.062 0.000 0.987 234 I CA -0.819 60.425 61.300 -0.094 0.000 1.225 234 I CB 1.220 39.154 38.000 -0.110 0.000 1.366 234 I HN 0.044 nan 8.210 nan 0.000 0.466 235 D N 3.726 124.070 120.400 -0.093 0.000 2.382 235 D HA -0.038 4.442 4.640 -0.266 0.000 0.240 235 D C 1.277 177.541 176.300 -0.060 0.000 1.146 235 D CA 0.175 54.142 54.000 -0.055 0.000 0.897 235 D CB 1.303 42.081 40.800 -0.036 0.000 1.197 235 D HN 0.701 nan 8.370 nan 0.000 0.432 236 S N 2.938 118.635 115.700 -0.004 0.000 2.365 236 S HA -0.252 4.058 4.470 -0.266 0.000 0.225 236 S C 2.025 176.627 174.600 0.004 0.000 1.039 236 S CA 1.449 59.660 58.200 0.018 0.000 1.033 236 S CB -0.514 62.712 63.200 0.043 0.000 0.887 236 S HN 0.590 nan 8.310 nan 0.000 0.447 237 A N 3.491 126.320 122.820 0.015 0.000 1.845 237 A HA 0.034 4.194 4.320 -0.266 0.000 0.215 237 A C 0.557 178.073 177.584 -0.113 0.000 1.195 237 A CA 1.594 53.672 52.037 0.068 0.000 0.616 237 A CB -1.767 17.380 19.000 0.246 0.000 0.832 237 A HN 0.640 nan 8.150 nan 0.000 0.443 238 P HA -0.091 nan 4.420 nan 0.000 0.223 238 P C 1.522 178.538 177.300 -0.474 0.000 1.151 238 P CA 0.815 63.296 63.100 -1.032 0.000 0.787 238 P CB -0.099 30.523 31.700 -1.797 0.000 0.788 239 L N 0.289 121.361 121.223 -0.252 0.000 2.141 239 L HA 0.017 4.197 4.340 -0.266 0.000 0.209 239 L C 2.467 179.321 176.870 -0.026 0.000 1.094 239 L CA 1.658 56.431 54.840 -0.112 0.000 0.763 239 L CB -1.436 40.618 42.059 -0.008 0.000 0.908 239 L HN -0.108 nan 8.230 nan 0.000 0.437 240 A N -0.648 122.195 122.820 0.038 0.000 1.933 240 A HA -0.190 3.971 4.320 -0.266 0.000 0.218 240 A C 2.201 179.851 177.584 0.111 0.000 1.175 240 A CA 1.848 53.962 52.037 0.128 0.000 0.628 240 A CB -0.922 18.143 19.000 0.107 0.000 0.814 240 A HN 0.465 nan 8.150 nan 0.000 0.444 241 L N -0.212 121.043 121.223 0.053 0.000 2.056 241 L HA -0.052 4.128 4.340 -0.266 0.000 0.207 241 L C 2.207 179.099 176.870 0.037 0.000 1.078 241 L CA 1.622 56.510 54.840 0.080 0.000 0.749 241 L CB -0.605 41.511 42.059 0.097 0.000 0.901 241 L HN 0.385 nan 8.230 nan 0.000 0.433 242 L N -1.152 120.033 121.223 -0.063 0.000 2.131 242 L HA -0.255 3.925 4.340 -0.266 0.000 0.210 242 L C 2.387 179.313 176.870 0.093 0.000 1.092 242 L CA 1.360 56.151 54.840 -0.082 0.000 0.759 242 L CB -0.683 41.260 42.059 -0.193 0.000 0.903 242 L HN 0.420 nan 8.230 nan 0.000 0.435 243 H N -0.444 118.738 119.070 0.188 0.000 2.491 243 H HA -0.096 4.301 4.556 -0.266 0.000 0.290 243 H C 2.082 177.472 175.328 0.103 0.000 1.050 243 H CA 0.984 57.120 56.048 0.147 0.000 1.309 243 H CB 0.299 30.028 29.762 -0.055 0.000 1.392 243 H HN 0.229 nan 8.280 nan 0.000 0.554 244 K N -0.174 120.348 120.400 0.204 0.000 2.211 244 K HA 0.031 4.191 4.320 -0.266 0.000 0.201 244 K C 1.723 178.421 176.600 0.163 0.000 1.052 244 K CA 0.660 57.042 56.287 0.157 0.000 0.973 244 K CB 0.424 33.003 32.500 0.132 0.000 0.766 244 K HN 0.257 nan 8.250 nan 0.000 0.466 245 I N 1.097 121.752 120.570 0.141 0.000 2.277 245 I HA -0.151 3.859 4.170 -0.266 0.000 0.243 245 I C 1.062 177.234 176.117 0.091 0.000 1.094 245 I CA 0.834 62.207 61.300 0.120 0.000 1.393 245 I CB 0.054 38.095 38.000 0.069 0.000 1.078 245 I HN 0.014 nan 8.210 nan 0.000 0.417 246 L N 2.511 123.743 121.223 0.015 0.000 2.672 246 L HA 0.169 4.349 4.340 -0.266 0.000 0.238 246 L C -0.568 176.589 176.870 0.478 0.000 1.392 246 L CA -0.283 54.480 54.840 -0.127 0.000 1.238 246 L CB -0.426 41.437 42.059 -0.326 0.000 1.548 246 L HN -0.025 nan 8.230 nan 0.000 0.423 247 V N 0.428 120.653 119.914 0.520 0.000 2.427 247 V HA 0.064 4.024 4.120 -0.266 0.000 0.286 247 V C 1.269 177.683 176.094 0.533 0.000 1.034 247 V CA -0.364 62.200 62.300 0.441 0.000 0.893 247 V CB 2.047 34.027 31.823 0.261 0.000 0.982 247 V HN 0.517 nan 8.190 nan 0.000 0.452 248 E N 4.017 124.451 120.200 0.389 0.000 2.077 248 E HA -0.193 3.997 4.350 -0.266 0.000 0.193 248 E C 1.125 177.799 176.600 0.123 0.000 0.989 248 E CA 0.835 57.387 56.400 0.253 0.000 0.800 248 E CB 0.095 29.907 29.700 0.187 0.000 0.746 248 E HN 0.722 nan 8.360 nan 0.000 0.452 249 N N 1.170 119.941 118.700 0.117 0.000 2.399 249 N HA 0.000 4.580 4.740 -0.266 0.000 0.259 249 N C -1.836 173.735 175.510 0.101 0.000 1.160 249 N CA -1.714 51.385 53.050 0.081 0.000 0.946 249 N CB 1.263 39.788 38.487 0.063 0.000 1.156 249 N HN 0.008 nan 8.380 nan 0.000 0.489 250 P HA -0.110 nan 4.420 nan 0.000 0.219 250 P C 0.673 178.022 177.300 0.083 0.000 1.146 250 P CA 1.025 64.185 63.100 0.100 0.000 0.808 250 P CB 0.353 32.108 31.700 0.091 0.000 0.779 251 S N -0.350 115.390 115.700 0.067 0.000 2.461 251 S HA 0.107 4.417 4.470 -0.266 0.000 0.228 251 S C 2.022 176.645 174.600 0.039 0.000 1.005 251 S CA 0.919 59.139 58.200 0.034 0.000 0.942 251 S CB -0.386 62.836 63.200 0.037 0.000 0.776 251 S HN 0.231 nan 8.310 nan 0.000 0.514 252 A N 0.949 123.805 122.820 0.061 0.000 2.220 252 A HA 0.267 4.427 4.320 -0.266 0.000 0.211 252 A C 1.022 178.658 177.584 0.087 0.000 1.176 252 A CA -0.243 51.831 52.037 0.062 0.000 0.834 252 A CB -0.056 18.978 19.000 0.057 0.000 0.868 252 A HN 0.329 nan 8.150 nan 0.000 0.488 253 R N 0.485 121.054 120.500 0.116 0.000 2.623 253 R HA 0.262 4.442 4.340 -0.266 0.000 0.271 253 R C -0.011 176.362 176.300 0.121 0.000 1.043 253 R CA -0.210 55.983 56.100 0.155 0.000 1.083 253 R CB 0.184 30.609 30.300 0.208 0.000 0.974 253 R HN 0.441 nan 8.270 nan 0.000 0.436 254 I N 3.306 123.953 120.570 0.129 0.000 2.813 254 I HA -0.047 3.963 4.170 -0.266 0.000 0.287 254 I C 0.360 176.540 176.117 0.106 0.000 1.196 254 I CA 0.483 61.848 61.300 0.107 0.000 1.421 254 I CB 0.805 38.875 38.000 0.117 0.000 1.365 254 I HN 0.822 nan 8.210 nan 0.000 0.591 255 T N 4.164 118.765 114.554 0.078 0.000 2.912 255 T HA 0.386 4.576 4.350 -0.266 0.000 0.280 255 T C 1.307 176.045 174.700 0.064 0.000 0.989 255 T CA -0.716 61.428 62.100 0.073 0.000 0.995 255 T CB 1.449 70.347 68.868 0.051 0.000 1.077 255 T HN 0.535 nan 8.240 nan 0.000 0.531 256 I N 0.831 121.439 120.570 0.064 0.000 2.226 256 I HA -0.031 3.979 4.170 -0.266 0.000 0.245 256 I C -0.732 175.372 176.117 -0.022 0.000 1.100 256 I CA 0.812 62.125 61.300 0.021 0.000 1.374 256 I CB -1.355 36.661 38.000 0.027 0.000 1.057 256 I HN 0.503 nan 8.210 nan 0.000 0.413 257 P HA -0.166 nan 4.420 nan 0.000 0.217 257 P C 0.887 178.173 177.300 -0.023 0.000 1.148 257 P CA 1.493 64.587 63.100 -0.010 0.000 0.828 257 P CB -0.007 31.702 31.700 0.014 0.000 0.783 258 D N -1.617 118.780 120.400 -0.004 0.000 2.271 258 D HA 0.038 4.518 4.640 -0.266 0.000 0.206 258 D C 1.937 178.232 176.300 -0.008 0.000 0.967 258 D CA 0.494 54.497 54.000 0.006 0.000 0.867 258 D CB -0.417 40.402 40.800 0.032 0.000 0.960 258 D HN 0.173 nan 8.370 nan 0.000 0.509 259 I N 0.951 121.505 120.570 -0.027 0.000 2.286 259 I HA -0.241 3.769 4.170 -0.266 0.000 0.248 259 I C 2.063 177.999 176.117 -0.301 0.000 1.115 259 I CA 1.102 62.378 61.300 -0.041 0.000 1.392 259 I CB -0.043 37.969 38.000 0.019 0.000 1.065 259 I HN -0.109 nan 8.210 nan 0.000 0.418 260 K N 0.620 120.771 120.400 -0.415 0.000 2.360 260 K HA -0.144 4.016 4.320 -0.266 0.000 0.201 260 K C 1.600 178.102 176.600 -0.163 0.000 1.046 260 K CA 0.948 56.907 56.287 -0.545 0.000 0.945 260 K CB 0.015 32.351 32.500 -0.275 0.000 0.750 260 K HN 0.316 nan 8.250 nan 0.000 0.464 261 K N 0.644 121.008 120.400 -0.059 0.000 2.358 261 K HA 0.002 4.162 4.320 -0.266 0.000 0.197 261 K C -0.110 176.542 176.600 0.087 0.000 1.025 261 K CA -0.117 56.189 56.287 0.031 0.000 1.104 261 K CB 0.305 32.822 32.500 0.027 0.000 0.855 261 K HN 0.128 nan 8.250 nan 0.000 0.531 262 D N 0.580 121.051 120.400 0.117 0.000 2.443 262 D HA -0.056 4.425 4.640 -0.266 0.000 0.239 262 D C 1.244 177.686 176.300 0.237 0.000 1.136 262 D CA -0.048 54.068 54.000 0.194 0.000 0.879 262 D CB 1.041 42.000 40.800 0.264 0.000 1.195 262 D HN -0.170 nan 8.370 nan 0.000 0.443 263 R N 3.157 123.782 120.500 0.209 0.000 2.083 263 R HA -0.141 4.039 4.340 -0.266 0.000 0.237 263 R C 1.673 178.114 176.300 0.234 0.000 1.137 263 R CA 1.895 58.109 56.100 0.190 0.000 0.951 263 R CB -0.935 29.463 30.300 0.163 0.000 0.851 263 R HN 0.816 nan 8.270 nan 0.000 0.434 264 W N -0.160 121.216 121.300 0.126 0.000 2.381 264 W HA -0.202 4.298 4.660 -0.267 0.000 0.301 264 W C 1.814 178.430 176.519 0.162 0.000 1.205 264 W CA 1.613 59.020 57.345 0.103 0.000 1.285 264 W CB -0.781 28.712 29.460 0.056 0.000 1.133 264 W HN 0.250 nan 8.180 nan 0.000 0.521 265 Y N 1.360 121.712 120.300 0.087 0.000 2.256 265 Y HA -0.240 4.150 4.550 -0.267 0.000 0.288 265 Y C 1.721 177.627 175.900 0.010 0.000 1.155 265 Y CA 2.265 60.378 58.100 0.021 0.000 1.203 265 Y CB -0.451 38.160 38.460 0.252 0.000 0.980 265 Y HN -0.050 nan 8.280 nan 0.000 0.530 266 N N 0.263 119.038 118.700 0.126 0.000 2.214 266 N HA 0.024 4.604 4.740 -0.266 0.000 0.214 266 N C -0.396 175.093 175.510 -0.035 0.000 1.132 266 N CA 0.047 53.127 53.050 0.050 0.000 0.856 266 N CB 0.272 38.826 38.487 0.112 0.000 1.020 266 N HN 0.220 nan 8.380 nan 0.000 0.509 267 K N 2.360 122.691 120.400 -0.116 0.000 2.297 267 K HA 0.245 4.405 4.320 -0.266 0.000 0.286 267 K C -2.613 173.911 176.600 -0.126 0.000 1.053 267 K CA -1.558 54.670 56.287 -0.099 0.000 0.940 267 K CB 0.874 33.321 32.500 -0.088 0.000 1.019 267 K HN -0.192 nan 8.250 nan 0.000 0.475 268 P HA 0.014 nan 4.420 nan 0.000 0.266 268 P C -0.473 176.786 177.300 -0.069 0.000 1.215 268 P CA 0.205 63.266 63.100 -0.066 0.000 0.763 268 P CB 0.645 32.322 31.700 -0.038 0.000 0.806 269 L N 1.630 122.800 121.223 -0.089 0.000 2.598 269 L HA 0.268 4.448 4.340 -0.266 0.000 0.205 269 L C 0.740 177.567 176.870 -0.070 0.000 1.054 269 L CA -0.031 54.763 54.840 -0.077 0.000 0.934 269 L CB -0.124 41.868 42.059 -0.112 0.000 1.704 269 L HN 0.129 nan 8.230 nan 0.000 0.491 270 K N 1.927 122.271 120.400 -0.092 0.000 2.211 270 K HA 0.250 4.410 4.320 -0.266 0.000 0.275 270 K C -0.482 176.078 176.600 -0.068 0.000 1.024 270 K CA -0.346 55.887 56.287 -0.089 0.000 0.887 270 K CB 0.870 33.294 32.500 -0.127 0.000 1.084 270 K HN -0.214 nan 8.250 nan 0.000 0.463 271 K N 2.213 122.579 120.400 -0.057 0.000 2.202 271 K HA 0.226 4.386 4.320 -0.266 0.000 0.264 271 K C 0.497 177.069 176.600 -0.047 0.000 1.010 271 K CA -0.336 55.924 56.287 -0.044 0.000 0.940 271 K CB 1.095 33.574 32.500 -0.035 0.000 0.983 271 K HN 0.904 nan 8.250 nan 0.000 0.475 272 G N 0.255 109.033 108.800 -0.038 0.000 2.636 272 G HA2 0.293 4.094 3.960 -0.266 0.000 0.246 272 G HA3 0.293 4.094 3.960 -0.266 0.000 0.246 272 G C -0.330 174.550 174.900 -0.033 0.000 1.216 272 G CA -0.354 44.724 45.100 -0.035 0.000 0.854 272 G HN 0.646 nan 8.290 nan 0.000 0.572 273 A N 0.613 123.415 122.820 -0.030 0.000 2.546 273 A HA 0.326 4.486 4.320 -0.266 0.000 0.243 273 A C 0.789 178.363 177.584 -0.017 0.000 1.063 273 A CA 0.064 52.087 52.037 -0.024 0.000 0.757 273 A CB -0.019 18.971 19.000 -0.017 0.000 0.991 273 A HN 0.672 nan 8.150 nan 0.000 0.503 274 K N 1.780 122.171 120.400 -0.015 0.000 2.527 274 K HA 0.171 4.331 4.320 -0.266 0.000 0.278 274 K C 0.045 176.640 176.600 -0.008 0.000 0.981 274 K CA 0.810 57.090 56.287 -0.011 0.000 1.009 274 K CB 0.325 32.819 32.500 -0.009 0.000 0.895 274 K HN 0.710 nan 8.250 nan 0.000 0.493 275 R N 1.721 122.217 120.500 -0.007 0.000 2.854 275 R HA 0.382 4.562 4.340 -0.266 0.000 0.271 275 R C -1.755 174.543 176.300 -0.003 0.000 0.996 275 R CA -1.782 54.315 56.100 -0.004 0.000 0.961 275 R CB 0.447 30.744 30.300 -0.005 0.000 1.182 275 R HN 0.663 nan 8.270 nan 0.000 0.479 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 276 P CB 0.000 31.700 31.700 0.000 0.000 0.726