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 2xe3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK LDLYGKVEGL HYFSDNDSKD GDKTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNEPESDNS SWTRVAFAGL KFQDVGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYDSDNF MQQRGNGFAT YRNTDFFGLV DGLDFAVQYQ DATA SEQUENCE GKNGSAHGEG MTTNGRDDVF EQNGDGVGGS ITYNYEGFGI GAAVSSSKRT DATA SEQUENCE WDQNNTGLIG TGDRAETYTG GLKYDANNIY LAAQYTQTYN ATRVGSLGWA DATA SEQUENCE NKAQNFEAVA QYQFDFGLRP FLAYLQSKGK NLGRGYDDED ILKYVDVGAT DATA SEQUENCE YYFNKNMSTY VDYKINLLDD NRFTRDAGIN TDDIVALGLV YQF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.708 177.584 0.206 0.000 1.274 1 A CA 0.000 52.173 52.037 0.227 0.000 0.836 1 A CB 0.000 19.183 19.000 0.305 0.000 0.831 2 E N 2.240 122.528 120.200 0.146 0.000 1.985 2 E HA 0.240 4.581 4.350 -0.015 0.000 0.268 2 E C 0.811 177.494 176.600 0.139 0.000 1.219 2 E CA 0.174 56.654 56.400 0.134 0.000 0.942 2 E CB -0.113 29.638 29.700 0.085 0.000 1.045 2 E HN 0.634 nan 8.360 nan 0.000 0.413 3 I N 2.284 122.960 120.570 0.178 0.000 3.860 3 I HA 0.239 4.400 4.170 -0.015 0.000 0.319 3 I C -0.426 175.821 176.117 0.216 0.000 1.279 3 I CA -0.254 61.150 61.300 0.173 0.000 1.220 3 I CB 0.225 38.330 38.000 0.175 0.000 1.027 3 I HN 0.317 nan 8.210 nan 0.000 0.428 4 Y N 1.809 122.142 120.300 0.055 0.000 2.442 4 Y HA 0.557 5.098 4.550 -0.015 0.000 0.330 4 Y C -1.771 174.150 175.900 0.036 0.000 1.100 4 Y CA -1.165 56.956 58.100 0.035 0.000 1.034 4 Y CB 1.308 39.781 38.460 0.021 0.000 1.285 4 Y HN 0.098 nan 8.280 nan 0.000 0.440 5 N N 5.643 123.998 118.700 -0.574 0.000 2.655 5 N HA 0.335 5.066 4.740 -0.015 0.000 0.277 5 N C -2.184 173.015 175.510 -0.520 0.000 1.177 5 N CA -0.397 52.405 53.050 -0.415 0.000 0.882 5 N CB 1.219 39.614 38.487 -0.153 0.000 1.481 5 N HN 0.807 nan 8.380 nan 0.000 0.547 6 K N 1.409 121.484 120.400 -0.542 0.000 2.557 6 K HA 0.230 4.542 4.320 -0.015 0.000 0.261 6 K C -1.180 175.351 176.600 -0.114 0.000 0.932 6 K CA -0.638 55.456 56.287 -0.321 0.000 0.829 6 K CB 1.560 33.833 32.500 -0.379 0.000 1.358 6 K HN 0.357 nan 8.250 nan 0.000 0.430 7 D N 1.710 122.077 120.400 -0.055 0.000 2.720 7 D HA -0.243 4.388 4.640 -0.015 0.000 0.229 7 D C 0.783 177.093 176.300 0.017 0.000 1.198 7 D CA 2.027 56.024 54.000 -0.005 0.000 0.639 7 D CB -0.738 40.073 40.800 0.018 0.000 1.003 7 D HN 1.060 nan 8.370 nan 0.000 0.411 8 G N -0.238 108.566 108.800 0.007 0.000 2.317 8 G HA2 -0.342 3.609 3.960 -0.015 0.000 0.227 8 G HA3 -0.342 3.609 3.960 -0.015 0.000 0.227 8 G C 0.271 175.200 174.900 0.049 0.000 1.042 8 G CA 0.248 45.364 45.100 0.026 0.000 0.623 8 G HN 0.600 nan 8.290 nan 0.000 0.509 9 N N 1.257 120.003 118.700 0.076 0.000 2.473 9 N HA 0.595 5.326 4.740 -0.015 0.000 0.291 9 N C -0.301 175.286 175.510 0.128 0.000 1.083 9 N CA -0.034 53.094 53.050 0.132 0.000 0.951 9 N CB 0.791 39.398 38.487 0.199 0.000 1.164 9 N HN 0.746 nan 8.380 nan 0.000 0.480 10 K N 1.658 122.147 120.400 0.149 0.000 2.498 10 K HA 0.604 4.915 4.320 -0.015 0.000 0.254 10 K C -1.830 174.896 176.600 0.209 0.000 0.933 10 K CA -0.973 55.405 56.287 0.152 0.000 0.806 10 K CB 1.718 34.258 32.500 0.066 0.000 1.301 10 K HN 0.344 nan 8.250 nan 0.000 0.432 11 L N 1.716 123.094 121.223 0.258 0.000 2.385 11 L HA 0.469 4.800 4.340 -0.015 0.000 0.273 11 L C -1.624 175.383 176.870 0.227 0.000 0.990 11 L CA -0.137 54.843 54.840 0.233 0.000 0.821 11 L CB 1.949 44.118 42.059 0.184 0.000 1.279 11 L HN 0.832 nan 8.230 nan 0.000 0.412 12 D N 4.472 125.025 120.400 0.255 0.000 2.440 12 D HA 0.255 4.887 4.640 -0.015 0.000 0.239 12 D C -1.419 175.099 176.300 0.365 0.000 1.084 12 D CA -0.297 53.861 54.000 0.265 0.000 0.843 12 D CB 1.540 42.466 40.800 0.211 0.000 1.097 12 D HN 0.445 nan 8.370 nan 0.000 0.531 13 L N 6.662 128.078 121.223 0.322 0.000 2.255 13 L HA 0.368 4.699 4.340 -0.015 0.000 0.289 13 L C -1.328 175.706 176.870 0.274 0.000 1.046 13 L CA -0.487 54.542 54.840 0.316 0.000 0.816 13 L CB 0.154 42.396 42.059 0.305 0.000 1.197 13 L HN 0.273 nan 8.230 nan 0.000 0.427 14 Y N 2.948 123.221 120.300 -0.045 0.000 2.536 14 Y HA 1.012 5.553 4.550 -0.015 0.000 0.347 14 Y C -0.070 175.410 175.900 -0.700 0.000 1.000 14 Y CA -0.840 56.967 58.100 -0.489 0.000 1.051 14 Y CB 1.708 39.999 38.460 -0.281 0.000 1.259 14 Y HN 0.706 nan 8.280 nan 0.000 0.468 15 G N 1.404 109.490 108.800 -1.190 0.000 2.506 15 G HA2 0.554 4.506 3.960 -0.015 0.000 0.292 15 G HA3 0.554 4.506 3.960 -0.015 0.000 0.292 15 G C -2.316 172.372 174.900 -0.353 0.000 1.425 15 G CA -1.301 43.417 45.100 -0.635 0.000 0.788 15 G HN 1.008 nan 8.290 nan 0.000 0.490 16 K N -1.243 119.133 120.400 -0.039 0.000 2.527 16 K HA 0.736 5.047 4.320 -0.015 0.000 0.260 16 K C -1.731 174.902 176.600 0.055 0.000 0.937 16 K CA -0.952 55.368 56.287 0.054 0.000 0.826 16 K CB 2.483 34.972 32.500 -0.019 0.000 1.359 16 K HN 0.416 nan 8.250 nan 0.000 0.434 17 V N 1.637 121.615 119.914 0.107 0.000 2.347 17 V HA 0.263 4.374 4.120 -0.015 0.000 0.280 17 V C -0.688 175.352 176.094 -0.090 0.000 1.021 17 V CA -0.504 61.792 62.300 -0.006 0.000 0.847 17 V CB 1.074 32.932 31.823 0.059 0.000 0.990 17 V HN 0.889 nan 8.190 nan 0.000 0.444 18 E N 3.692 123.709 120.200 -0.305 0.000 2.063 18 E HA 0.498 4.839 4.350 -0.015 0.000 0.265 18 E C 0.466 176.948 176.600 -0.197 0.000 0.919 18 E CA -0.371 55.841 56.400 -0.312 0.000 0.756 18 E CB 0.999 30.292 29.700 -0.679 0.000 1.120 18 E HN 0.830 nan 8.360 nan 0.000 0.414 19 G N 4.377 113.124 108.800 -0.090 0.000 2.396 19 G HA2 0.356 4.307 3.960 -0.015 0.000 0.292 19 G HA3 0.356 4.307 3.960 -0.015 0.000 0.292 19 G C -0.915 173.968 174.900 -0.028 0.000 1.106 19 G CA -0.165 44.908 45.100 -0.044 0.000 1.055 19 G HN 0.385 nan 8.290 nan 0.000 0.424 20 L N 2.321 123.559 121.223 0.025 0.000 2.401 20 L HA 0.757 5.088 4.340 -0.015 0.000 0.266 20 L C -1.075 175.876 176.870 0.136 0.000 0.991 20 L CA -1.278 53.617 54.840 0.091 0.000 0.818 20 L CB 2.411 44.574 42.059 0.174 0.000 1.321 20 L HN 0.608 nan 8.230 nan 0.000 0.413 21 H N 2.632 121.743 119.070 0.069 0.000 2.877 21 H HA 0.456 5.003 4.556 -0.015 0.000 0.347 21 H C -1.759 173.583 175.328 0.025 0.000 1.042 21 H CA -0.309 55.716 56.048 -0.039 0.000 1.276 21 H CB 1.192 30.843 29.762 -0.186 0.000 1.681 21 H HN 0.621 nan 8.280 nan 0.000 0.521 22 Y N 4.271 124.262 120.300 -0.515 0.000 2.310 22 Y HA 0.301 4.842 4.550 -0.015 0.000 0.326 22 Y C -0.603 175.035 175.900 -0.437 0.000 1.151 22 Y CA -0.792 57.166 58.100 -0.237 0.000 1.195 22 Y CB 1.050 39.446 38.460 -0.106 0.000 1.210 22 Y HN 0.466 nan 8.280 nan 0.000 0.483 23 F N 1.807 121.902 119.950 0.242 0.000 2.449 23 F HA 0.507 5.025 4.527 -0.015 0.000 0.342 23 F C 0.017 175.888 175.800 0.118 0.000 1.127 23 F CA -0.472 57.634 58.000 0.178 0.000 0.975 23 F CB 1.944 41.028 39.000 0.141 0.000 1.146 23 F HN 0.227 nan 8.300 nan 0.000 0.444 24 S N 1.399 117.242 115.700 0.239 0.000 2.537 24 S HA 0.263 4.724 4.470 -0.015 0.000 0.271 24 S C -0.169 174.498 174.600 0.110 0.000 1.148 24 S CA -0.717 57.572 58.200 0.149 0.000 0.868 24 S CB 1.255 64.524 63.200 0.114 0.000 1.115 24 S HN 0.590 nan 8.310 nan 0.000 0.461 25 D N 1.528 121.976 120.400 0.081 0.000 2.224 25 D HA 0.005 4.636 4.640 -0.015 0.000 0.205 25 D C 0.462 176.786 176.300 0.039 0.000 0.965 25 D CA 0.718 54.753 54.000 0.058 0.000 0.852 25 D CB -0.138 40.691 40.800 0.047 0.000 0.947 25 D HN 0.445 nan 8.370 nan 0.000 0.494 26 N N 1.855 120.574 118.700 0.032 0.000 2.405 26 N HA -0.055 4.677 4.740 -0.015 0.000 0.260 26 N C 0.341 175.866 175.510 0.024 0.000 1.152 26 N CA 0.049 53.109 53.050 0.016 0.000 0.948 26 N CB 0.868 39.355 38.487 0.000 0.000 1.111 26 N HN -0.156 nan 8.380 nan 0.000 0.485 27 D N 1.107 121.516 120.400 0.015 0.000 2.178 27 D HA -0.164 4.467 4.640 -0.015 0.000 0.201 27 D C 1.535 177.832 176.300 -0.004 0.000 0.980 27 D CA 1.258 55.264 54.000 0.010 0.000 0.842 27 D CB -0.035 40.769 40.800 0.005 0.000 0.948 27 D HN 0.688 nan 8.370 nan 0.000 0.472 28 S N -0.344 115.350 115.700 -0.011 0.000 2.515 28 S HA -0.033 4.428 4.470 -0.015 0.000 0.231 28 S C 1.280 175.870 174.600 -0.016 0.000 0.987 28 S CA 0.507 58.692 58.200 -0.025 0.000 0.936 28 S CB 0.112 63.291 63.200 -0.035 0.000 0.766 28 S HN 0.015 nan 8.310 nan 0.000 0.528 29 K N 1.285 121.701 120.400 0.027 0.000 2.618 29 K HA 0.345 4.656 4.320 -0.015 0.000 0.207 29 K C -1.052 175.642 176.600 0.156 0.000 1.058 29 K CA -0.020 56.339 56.287 0.120 0.000 1.086 29 K CB 0.308 32.900 32.500 0.154 0.000 0.827 29 K HN 0.411 nan 8.250 nan 0.000 0.481 30 D N 0.026 120.448 120.400 0.036 0.000 2.492 30 D HA 0.557 5.188 4.640 -0.015 0.000 0.248 30 D C 0.143 176.364 176.300 -0.133 0.000 1.101 30 D CA 0.032 54.030 54.000 -0.003 0.000 0.840 30 D CB 1.197 42.019 40.800 0.037 0.000 1.209 30 D HN 0.268 nan 8.370 nan 0.000 0.524 31 G N 3.004 111.587 108.800 -0.360 0.000 2.278 31 G HA2 0.080 4.031 3.960 -0.015 0.000 0.265 31 G HA3 0.080 4.031 3.960 -0.015 0.000 0.265 31 G C -1.285 173.069 174.900 -0.910 0.000 1.329 31 G CA -0.787 43.993 45.100 -0.533 0.000 1.017 31 G HN 0.547 nan 8.290 nan 0.000 0.472 32 D N -0.108 120.022 120.400 -0.449 0.000 2.383 32 D HA 0.558 5.189 4.640 -0.015 0.000 0.252 32 D C 0.577 176.737 176.300 -0.234 0.000 1.166 32 D CA 0.091 53.950 54.000 -0.235 0.000 0.879 32 D CB 1.377 42.164 40.800 -0.023 0.000 1.164 32 D HN 0.498 nan 8.370 nan 0.000 0.462 33 K N 1.799 122.078 120.400 -0.202 0.000 2.564 33 K HA 0.204 4.515 4.320 -0.015 0.000 0.205 33 K C -0.567 176.046 176.600 0.022 0.000 1.053 33 K CA -0.342 55.825 56.287 -0.201 0.000 1.072 33 K CB 0.336 32.548 32.500 -0.480 0.000 0.822 33 K HN 0.344 nan 8.250 nan 0.000 0.497 34 T N 1.804 116.377 114.554 0.031 0.000 2.902 34 T HA 0.129 4.470 4.350 -0.015 0.000 0.301 34 T C -0.458 174.314 174.700 0.120 0.000 1.012 34 T CA 0.527 62.659 62.100 0.054 0.000 1.151 34 T CB -0.038 68.838 68.868 0.014 0.000 0.946 34 T HN 0.318 nan 8.240 nan 0.000 0.542 35 Y N 1.080 121.363 120.300 -0.028 0.000 2.689 35 Y HA 0.811 5.352 4.550 -0.015 0.000 0.333 35 Y C -1.062 174.810 175.900 -0.047 0.000 1.190 35 Y CA -1.841 56.223 58.100 -0.061 0.000 1.063 35 Y CB 1.604 40.014 38.460 -0.084 0.000 1.294 35 Y HN 0.451 nan 8.280 nan 0.000 0.466 36 M N 2.498 122.122 119.600 0.040 0.000 2.446 36 M HA 0.569 5.040 4.480 -0.015 0.000 0.294 36 M C -2.080 174.233 176.300 0.022 0.000 1.158 36 M CA -0.486 54.793 55.300 -0.036 0.000 0.899 36 M CB 2.585 35.178 32.600 -0.013 0.000 1.687 36 M HN 1.068 nan 8.290 nan 0.000 0.455 37 R N 2.576 123.073 120.500 -0.005 0.000 2.670 37 R HA 0.835 5.166 4.340 -0.015 0.000 0.289 37 R C -1.677 174.555 176.300 -0.115 0.000 0.965 37 R CA -0.829 55.236 56.100 -0.060 0.000 0.899 37 R CB 2.660 32.964 30.300 0.006 0.000 1.173 37 R HN 0.635 nan 8.270 nan 0.000 0.456 38 L N 0.603 121.697 121.223 -0.215 0.000 2.445 38 L HA 0.826 5.157 4.340 -0.015 0.000 0.262 38 L C -0.994 175.527 176.870 -0.583 0.000 0.974 38 L CA -0.035 54.645 54.840 -0.266 0.000 0.822 38 L CB 2.482 44.535 42.059 -0.009 0.000 1.339 38 L HN 0.754 nan 8.230 nan 0.000 0.409 39 G N 2.305 110.633 108.800 -0.785 0.000 2.601 39 G HA2 0.593 4.544 3.960 -0.015 0.000 0.291 39 G HA3 0.593 4.544 3.960 -0.015 0.000 0.291 39 G C -2.024 172.551 174.900 -0.543 0.000 1.456 39 G CA -0.455 44.092 45.100 -0.923 0.000 0.804 39 G HN 0.707 nan 8.290 nan 0.000 0.499 40 F N -0.937 119.024 119.950 0.018 0.000 2.576 40 F HA 0.865 5.383 4.527 -0.014 0.000 0.313 40 F C -0.594 175.403 175.800 0.329 0.000 1.078 40 F CA -1.535 56.596 58.000 0.218 0.000 0.921 40 F CB 2.168 41.279 39.000 0.186 0.000 1.232 40 F HN 0.300 nan 8.300 nan 0.000 0.459 41 K N 2.123 122.843 120.400 0.533 0.000 2.394 41 K HA 0.640 4.952 4.320 -0.015 0.000 0.260 41 K C -0.302 176.516 176.600 0.363 0.000 0.967 41 K CA -0.827 55.667 56.287 0.345 0.000 0.855 41 K CB 2.034 34.647 32.500 0.189 0.000 1.101 41 K HN 1.039 nan 8.250 nan 0.000 0.433 42 G N 1.923 110.947 108.800 0.373 0.000 2.417 42 G HA2 0.431 4.382 3.960 -0.015 0.000 0.334 42 G HA3 0.431 4.382 3.960 -0.015 0.000 0.334 42 G C -1.162 173.892 174.900 0.257 0.000 1.150 42 G CA -0.258 45.017 45.100 0.293 0.000 0.923 42 G HN 0.555 nan 8.290 nan 0.000 0.485 43 E N -0.138 120.186 120.200 0.206 0.000 2.307 43 E HA 0.413 4.754 4.350 -0.015 0.000 0.280 43 E C -1.491 175.200 176.600 0.153 0.000 0.900 43 E CA -0.502 56.013 56.400 0.192 0.000 0.790 43 E CB 2.260 32.045 29.700 0.143 0.000 1.261 43 E HN 0.432 nan 8.360 nan 0.000 0.405 44 T N 2.791 117.435 114.554 0.149 0.000 2.824 44 T HA 0.281 4.622 4.350 -0.015 0.000 0.282 44 T C -0.941 173.817 174.700 0.097 0.000 0.993 44 T CA -0.543 61.624 62.100 0.112 0.000 0.967 44 T CB 1.451 70.380 68.868 0.101 0.000 0.960 44 T HN 0.364 nan 8.240 nan 0.000 0.441 45 Q N 3.701 123.544 119.800 0.071 0.000 2.337 45 Q HA 0.404 4.736 4.340 -0.015 0.000 0.255 45 Q C 0.579 176.607 176.000 0.047 0.000 0.997 45 Q CA -0.135 55.699 55.803 0.051 0.000 0.925 45 Q CB 0.888 29.644 28.738 0.031 0.000 1.212 45 Q HN 0.620 nan 8.270 nan 0.000 0.436 46 V N 2.242 122.185 119.914 0.049 0.000 2.374 46 V HA 0.085 4.196 4.120 -0.015 0.000 0.241 46 V C 0.859 176.972 176.094 0.031 0.000 1.034 46 V CA 1.606 63.935 62.300 0.048 0.000 1.037 46 V CB -0.043 31.819 31.823 0.066 0.000 0.682 46 V HN 0.934 nan 8.190 nan 0.000 0.463 47 T N -4.573 109.988 114.554 0.011 0.000 2.778 47 T HA 0.299 4.640 4.350 -0.015 0.000 0.293 47 T C 0.519 175.193 174.700 -0.044 0.000 1.144 47 T CA 0.015 62.110 62.100 -0.009 0.000 1.010 47 T CB 1.573 70.439 68.868 -0.003 0.000 1.325 47 T HN -0.009 nan 8.240 nan 0.000 0.515 48 D N 0.029 120.399 120.400 -0.050 0.000 2.157 48 D HA -0.173 4.458 4.640 -0.015 0.000 0.191 48 D C 1.792 178.011 176.300 -0.134 0.000 1.004 48 D CA 2.048 56.006 54.000 -0.070 0.000 0.854 48 D CB 0.036 40.803 40.800 -0.055 0.000 0.936 48 D HN 0.548 nan 8.370 nan 0.000 0.446 49 Q N -1.009 118.646 119.800 -0.242 0.000 2.287 49 Q HA 0.221 4.553 4.340 -0.015 0.000 0.201 49 Q C 0.096 175.835 176.000 -0.435 0.000 0.946 49 Q CA -0.059 55.456 55.803 -0.480 0.000 0.868 49 Q CB 0.057 28.180 28.738 -1.025 0.000 0.967 49 Q HN 0.228 nan 8.270 nan 0.000 0.516 50 L N 1.488 122.528 121.223 -0.306 0.000 2.380 50 L HA 0.385 4.716 4.340 -0.015 0.000 0.273 50 L C -0.495 176.383 176.870 0.014 0.000 1.138 50 L CA 0.423 55.220 54.840 -0.072 0.000 0.832 50 L CB 0.917 43.031 42.059 0.091 0.000 1.124 50 L HN 0.266 nan 8.230 nan 0.000 0.454 51 T N 1.490 116.096 114.554 0.088 0.000 2.912 51 T HA 0.814 5.155 4.350 -0.015 0.000 0.299 51 T C -0.247 174.580 174.700 0.212 0.000 1.052 51 T CA -0.338 61.839 62.100 0.129 0.000 0.996 51 T CB 1.430 70.368 68.868 0.116 0.000 1.070 51 T HN 0.883 nan 8.240 nan 0.000 0.465 52 G N 1.717 110.628 108.800 0.186 0.000 2.388 52 G HA2 0.702 4.653 3.960 -0.015 0.000 0.330 52 G HA3 0.702 4.653 3.960 -0.015 0.000 0.330 52 G C -1.332 173.711 174.900 0.238 0.000 1.142 52 G CA -1.066 44.125 45.100 0.152 0.000 0.908 52 G HN 0.997 nan 8.290 nan 0.000 0.473 53 Y N -0.993 119.395 120.300 0.146 0.000 2.644 53 Y HA 0.840 5.381 4.550 -0.015 0.000 0.338 53 Y C -0.068 175.937 175.900 0.175 0.000 1.119 53 Y CA -1.586 56.609 58.100 0.157 0.000 1.060 53 Y CB 1.641 40.199 38.460 0.163 0.000 1.294 53 Y HN 0.906 nan 8.280 nan 0.000 0.472 54 G N 1.132 110.135 108.800 0.338 0.000 2.728 54 G HA2 0.461 4.412 3.960 -0.015 0.000 0.294 54 G HA3 0.461 4.412 3.960 -0.015 0.000 0.294 54 G C -2.519 172.433 174.900 0.087 0.000 1.398 54 G CA -0.878 44.331 45.100 0.180 0.000 1.183 54 G HN 0.823 nan 8.290 nan 0.000 0.578 55 Q N 0.770 120.339 119.800 -0.384 0.000 2.345 55 Q HA 0.692 5.023 4.340 -0.015 0.000 0.268 55 Q C -1.723 173.917 176.000 -0.599 0.000 1.054 55 Q CA -1.108 54.400 55.803 -0.491 0.000 0.835 55 Q CB 2.579 30.992 28.738 -0.541 0.000 1.339 55 Q HN 0.602 nan 8.270 nan 0.000 0.447 56 W N 2.852 123.617 121.300 -0.892 0.000 2.998 56 W HA 0.507 5.158 4.660 -0.015 0.000 0.335 56 W C -1.767 174.467 176.519 -0.475 0.000 1.110 56 W CA -0.380 56.513 57.345 -0.754 0.000 1.230 56 W CB 1.624 30.424 29.460 -1.102 0.000 1.405 56 W HN 0.699 nan 8.180 nan 0.000 0.493 57 E N 4.171 123.796 120.200 -0.958 0.000 2.331 57 E HA 0.401 4.743 4.350 -0.015 0.000 0.275 57 E C -2.353 173.710 176.600 -0.896 0.000 0.895 57 E CA -0.809 55.090 56.400 -0.835 0.000 0.753 57 E CB 2.227 31.773 29.700 -0.257 0.000 1.216 57 E HN 0.416 nan 8.360 nan 0.000 0.434 58 Y N 1.872 121.578 120.300 -0.989 0.000 2.504 58 Y HA 0.325 4.866 4.550 -0.015 0.000 0.344 58 Y C -1.401 174.179 175.900 -0.534 0.000 1.023 58 Y CA -0.585 57.050 58.100 -0.774 0.000 1.020 58 Y CB 2.180 40.095 38.460 -0.909 0.000 1.282 58 Y HN 0.577 nan 8.280 nan 0.000 0.454 59 Q N 5.149 124.352 119.800 -0.994 0.000 2.337 59 Q HA 0.759 5.090 4.340 -0.015 0.000 0.266 59 Q C -1.870 173.415 176.000 -1.190 0.000 1.023 59 Q CA -0.631 54.587 55.803 -0.975 0.000 0.829 59 Q CB 1.433 29.494 28.738 -1.128 0.000 1.306 59 Q HN 0.728 nan 8.270 nan 0.000 0.449 60 I N 3.668 123.842 120.570 -0.659 0.000 2.468 60 I HA 0.220 4.381 4.170 -0.015 0.000 0.285 60 I C -0.480 175.477 176.117 -0.267 0.000 1.039 60 I CA -1.035 59.987 61.300 -0.463 0.000 1.074 60 I CB 1.828 39.708 38.000 -0.200 0.000 1.228 60 I HN 0.513 nan 8.210 nan 0.000 0.436 61 Q N 3.700 123.350 119.800 -0.250 0.000 2.361 61 Q HA 0.155 4.486 4.340 -0.015 0.000 0.276 61 Q C 0.924 176.910 176.000 -0.022 0.000 1.022 61 Q CA 0.214 55.971 55.803 -0.077 0.000 0.898 61 Q CB 1.302 30.031 28.738 -0.015 0.000 1.246 61 Q HN 0.931 nan 8.270 nan 0.000 0.410 62 G N 1.634 110.446 108.800 0.019 0.000 3.519 62 G HA2 -0.049 3.902 3.960 -0.015 0.000 0.269 62 G HA3 -0.049 3.902 3.960 -0.015 0.000 0.269 62 G C 0.416 175.320 174.900 0.007 0.000 1.028 62 G CA -0.238 44.867 45.100 0.009 0.000 0.809 62 G HN 0.605 nan 8.290 nan 0.000 0.521 63 N N 0.041 118.745 118.700 0.005 0.000 2.234 63 N HA 0.129 4.860 4.740 -0.015 0.000 0.227 63 N C -0.171 175.333 175.510 -0.011 0.000 1.151 63 N CA -0.274 52.771 53.050 -0.009 0.000 0.865 63 N CB 0.560 39.029 38.487 -0.030 0.000 1.066 63 N HN 0.303 nan 8.380 nan 0.000 0.515 64 E N 0.795 120.993 120.200 -0.003 0.000 2.281 64 E HA 0.491 4.832 4.350 -0.015 0.000 0.262 64 E C -2.366 174.234 176.600 0.001 0.000 0.933 64 E CA -1.879 54.521 56.400 -0.001 0.000 0.809 64 E CB 1.649 31.352 29.700 0.006 0.000 1.242 64 E HN 0.176 nan 8.360 nan 0.000 0.418 65 P HA 0.161 nan 4.420 nan 0.000 0.278 65 P C -0.287 177.017 177.300 0.007 0.000 1.266 65 P CA -0.241 62.861 63.100 0.003 0.000 0.807 65 P CB 0.908 32.610 31.700 0.003 0.000 1.094 66 E N -0.204 120.000 120.200 0.007 0.000 2.268 66 E HA -0.118 4.223 4.350 -0.015 0.000 0.195 66 E C 1.760 178.367 176.600 0.012 0.000 0.995 66 E CA 1.255 57.661 56.400 0.009 0.000 0.836 66 E CB -0.124 29.580 29.700 0.008 0.000 0.763 66 E HN 0.524 nan 8.360 nan 0.000 0.491 67 S N 0.552 116.259 115.700 0.010 0.000 2.447 67 S HA -0.150 4.311 4.470 -0.015 0.000 0.233 67 S C 0.573 175.183 174.600 0.015 0.000 1.006 67 S CA 1.017 59.224 58.200 0.012 0.000 0.957 67 S CB 0.169 63.374 63.200 0.009 0.000 0.773 67 S HN 0.131 nan 8.310 nan 0.000 0.507 68 D N 0.119 120.529 120.400 0.016 0.000 2.318 68 D HA 0.279 4.911 4.640 -0.015 0.000 0.233 68 D C -1.668 174.646 176.300 0.024 0.000 1.348 68 D CA -0.262 53.751 54.000 0.021 0.000 0.983 68 D CB 0.316 41.126 40.800 0.017 0.000 1.416 68 D HN 0.292 nan 8.370 nan 0.000 0.558 69 N N 2.538 121.256 118.700 0.030 0.000 2.399 69 N HA 0.408 5.139 4.740 -0.015 0.000 0.280 69 N C -1.020 174.517 175.510 0.045 0.000 1.008 69 N CA -0.485 52.583 53.050 0.030 0.000 0.894 69 N CB 1.095 39.594 38.487 0.021 0.000 1.273 69 N HN 0.133 nan 8.380 nan 0.000 0.486 70 S N 1.184 116.921 115.700 0.061 0.000 2.525 70 S HA 0.526 4.987 4.470 -0.015 0.000 0.278 70 S C -0.559 174.069 174.600 0.048 0.000 1.234 70 S CA -0.621 57.654 58.200 0.125 0.000 1.058 70 S CB 1.287 64.619 63.200 0.220 0.000 0.983 70 S HN 0.688 nan 8.310 nan 0.000 0.495 71 S N 1.270 117.003 115.700 0.055 0.000 2.570 71 S HA 0.858 5.319 4.470 -0.015 0.000 0.270 71 S C -1.640 172.889 174.600 -0.117 0.000 1.149 71 S CA -1.213 56.780 58.200 -0.345 0.000 0.837 71 S CB 1.088 64.058 63.200 -0.383 0.000 1.124 71 S HN 0.936 nan 8.310 nan 0.000 0.465 72 W N -0.912 120.058 121.300 -0.550 0.000 3.248 72 W HA 0.670 5.322 4.660 -0.015 0.000 0.311 72 W C -1.520 174.830 176.519 -0.281 0.000 1.258 72 W CA -0.917 56.258 57.345 -0.282 0.000 1.191 72 W CB 0.327 29.690 29.460 -0.163 0.000 1.389 72 W HN 0.552 nan 8.180 nan 0.000 0.561 73 T N 2.943 117.703 114.554 0.343 0.000 2.761 73 T HA 0.220 4.561 4.350 -0.015 0.000 0.296 73 T C 1.009 175.821 174.700 0.186 0.000 0.934 73 T CA -0.324 61.969 62.100 0.321 0.000 1.091 73 T CB 1.034 70.133 68.868 0.386 0.000 0.896 73 T HN 0.496 nan 8.240 nan 0.000 0.515 74 R N 1.952 122.475 120.500 0.037 0.000 2.057 74 R HA 0.192 4.524 4.340 -0.015 0.000 0.224 74 R C 0.952 177.234 176.300 -0.029 0.000 1.136 74 R CA 0.555 56.666 56.100 0.019 0.000 0.968 74 R CB 0.106 30.394 30.300 -0.021 0.000 0.863 74 R HN 0.598 nan 8.270 nan 0.000 0.433 75 V N -3.746 116.149 119.914 -0.031 0.000 3.040 75 V HA 0.901 5.012 4.120 -0.015 0.000 0.312 75 V C -1.548 174.577 176.094 0.053 0.000 1.115 75 V CA -1.094 61.247 62.300 0.068 0.000 0.998 75 V CB 2.080 34.031 31.823 0.213 0.000 1.042 75 V HN 0.101 nan 8.190 nan 0.000 0.433 76 A N 3.790 126.695 122.820 0.142 0.000 2.562 76 A HA 0.791 5.102 4.320 -0.015 0.000 0.297 76 A C -1.104 176.565 177.584 0.143 0.000 1.100 76 A CA -0.285 51.820 52.037 0.113 0.000 0.914 76 A CB 0.260 19.404 19.000 0.240 0.000 1.490 76 A HN 2.138 nan 8.150 nan 0.000 0.391 77 F N -0.241 119.767 119.950 0.097 0.000 2.643 77 F HA 0.976 5.495 4.527 -0.014 0.000 0.314 77 F C -0.229 175.621 175.800 0.084 0.000 1.096 77 F CA -1.031 57.009 58.000 0.066 0.000 0.953 77 F CB 1.399 40.431 39.000 0.052 0.000 1.345 77 F HN 0.899 nan 8.300 nan 0.000 0.468 78 A N 0.498 123.503 122.820 0.309 0.000 2.449 78 A HA 0.969 5.281 4.320 -0.015 0.000 0.302 78 A C -0.662 176.905 177.584 -0.029 0.000 1.048 78 A CA -0.281 51.825 52.037 0.115 0.000 0.708 78 A CB 1.383 20.436 19.000 0.087 0.000 1.274 78 A HN 1.867 nan 8.150 nan 0.000 0.410 79 G N -0.238 108.278 108.800 -0.473 0.000 2.649 79 G HA2 0.611 4.562 3.960 -0.015 0.000 0.290 79 G HA3 0.611 4.562 3.960 -0.015 0.000 0.290 79 G C -1.703 172.810 174.900 -0.645 0.000 1.426 79 G CA -0.637 44.089 45.100 -0.624 0.000 0.794 79 G HN 0.757 nan 8.290 nan 0.000 0.483 80 L N -0.023 121.128 121.223 -0.121 0.000 2.342 80 L HA 0.728 5.059 4.340 -0.015 0.000 0.271 80 L C -0.152 176.921 176.870 0.338 0.000 1.008 80 L CA -0.888 54.025 54.840 0.123 0.000 0.818 80 L CB 2.531 44.698 42.059 0.180 0.000 1.296 80 L HN 0.500 nan 8.230 nan 0.000 0.427 81 K N 2.062 122.681 120.400 0.364 0.000 2.541 81 K HA 0.465 4.776 4.320 -0.015 0.000 0.250 81 K C -1.967 174.786 176.600 0.254 0.000 0.950 81 K CA -0.466 56.009 56.287 0.314 0.000 0.805 81 K CB 1.658 34.321 32.500 0.271 0.000 1.166 81 K HN 0.401 nan 8.250 nan 0.000 0.430 82 F N 3.459 123.470 119.950 0.101 0.000 2.449 82 F HA 0.278 4.796 4.527 -0.015 0.000 0.342 82 F C -0.043 175.794 175.800 0.061 0.000 1.127 82 F CA -0.548 57.502 58.000 0.084 0.000 0.975 82 F CB 1.659 40.717 39.000 0.096 0.000 1.146 82 F HN 0.533 nan 8.300 nan 0.000 0.444 83 Q N 4.658 124.388 119.800 -0.117 0.000 2.247 83 Q HA 0.078 4.409 4.340 -0.015 0.000 0.288 83 Q C 0.043 176.133 176.000 0.149 0.000 1.079 83 Q CA 1.202 56.993 55.803 -0.019 0.000 0.932 83 Q CB -0.010 28.659 28.738 -0.115 0.000 1.133 83 Q HN 0.720 nan 8.270 nan 0.000 0.377 84 D N 1.926 122.408 120.400 0.136 0.000 3.041 84 D HA -0.176 4.455 4.640 -0.015 0.000 0.220 84 D C -0.046 176.437 176.300 0.305 0.000 1.157 84 D CA 1.031 55.141 54.000 0.184 0.000 0.876 84 D CB -1.280 39.630 40.800 0.184 0.000 1.107 84 D HN 0.357 nan 8.370 nan 0.000 0.422 85 V N -1.698 118.405 119.914 0.315 0.000 3.103 85 V HA 0.607 4.718 4.120 -0.015 0.000 0.229 85 V C 1.254 177.478 176.094 0.218 0.000 1.304 85 V CA 1.054 63.568 62.300 0.356 0.000 1.298 85 V CB 1.252 33.251 31.823 0.293 0.000 1.093 85 V HN 0.539 nan 8.190 nan 0.000 0.489 86 G N 0.373 109.239 108.800 0.110 0.000 2.369 86 G HA2 0.356 4.307 3.960 -0.015 0.000 0.293 86 G HA3 0.356 4.307 3.960 -0.015 0.000 0.293 86 G C -0.883 173.990 174.900 -0.046 0.000 1.301 86 G CA 0.040 45.041 45.100 -0.165 0.000 0.913 86 G HN 0.770 nan 8.290 nan 0.000 0.540 87 S N -1.320 114.259 115.700 -0.203 0.000 2.600 87 S HA 0.874 5.335 4.470 -0.015 0.000 0.300 87 S C -1.247 173.442 174.600 0.148 0.000 1.087 87 S CA -0.728 57.509 58.200 0.060 0.000 0.965 87 S CB 2.421 65.664 63.200 0.072 0.000 1.089 87 S HN 1.828 nan 8.310 nan 0.000 0.496 88 F N 1.744 121.772 119.950 0.131 0.000 2.557 88 F HA 0.626 5.144 4.527 -0.015 0.000 0.316 88 F C -1.779 174.103 175.800 0.138 0.000 1.141 88 F CA -0.568 57.519 58.000 0.145 0.000 0.922 88 F CB 1.624 40.722 39.000 0.164 0.000 1.194 88 F HN 0.914 nan 8.300 nan 0.000 0.443 89 D N 3.627 123.669 120.400 -0.596 0.000 2.645 89 D HA 0.424 5.055 4.640 -0.015 0.000 0.228 89 D C -1.974 174.021 176.300 -0.507 0.000 1.148 89 D CA -0.574 53.177 54.000 -0.416 0.000 0.860 89 D CB 2.063 42.808 40.800 -0.092 0.000 1.548 89 D HN 0.441 nan 8.370 nan 0.000 0.460 90 Y N 0.336 120.473 120.300 -0.271 0.000 2.512 90 Y HA 0.686 5.227 4.550 -0.015 0.000 0.348 90 Y C 0.186 176.152 175.900 0.110 0.000 0.990 90 Y CA 0.469 58.513 58.100 -0.094 0.000 1.033 90 Y CB 1.981 40.432 38.460 -0.015 0.000 1.259 90 Y HN 1.006 nan 8.280 nan 0.000 0.461 91 G N 3.765 112.104 108.800 -0.767 0.000 2.278 91 G HA2 0.002 3.953 3.960 -0.015 0.000 0.265 91 G HA3 0.002 3.953 3.960 -0.015 0.000 0.265 91 G C -1.666 173.120 174.900 -0.190 0.000 1.329 91 G CA -1.100 43.748 45.100 -0.421 0.000 1.017 91 G HN 0.769 nan 8.290 nan 0.000 0.472 92 R N 0.895 121.401 120.500 0.010 0.000 2.316 92 R HA 0.513 4.844 4.340 -0.015 0.000 0.314 92 R C -0.376 176.066 176.300 0.235 0.000 1.069 92 R CA -0.113 56.037 56.100 0.083 0.000 0.959 92 R CB 0.125 30.466 30.300 0.069 0.000 0.987 92 R HN 0.606 nan 8.270 nan 0.000 0.446 93 N N 2.491 121.344 118.700 0.256 0.000 3.039 93 N HA 0.192 4.923 4.740 -0.015 0.000 0.257 93 N C -1.766 173.743 175.510 -0.001 0.000 1.497 93 N CA -0.666 52.481 53.050 0.162 0.000 0.861 93 N CB 0.696 39.153 38.487 -0.050 0.000 1.479 93 N HN 0.286 nan 8.380 nan 0.000 0.547 94 Y N 0.404 120.622 120.300 -0.137 0.000 2.319 94 Y HA 0.412 4.953 4.550 -0.015 0.000 0.328 94 Y C 1.546 177.071 175.900 -0.626 0.000 1.133 94 Y CA 0.113 58.054 58.100 -0.265 0.000 1.265 94 Y CB 0.609 38.978 38.460 -0.152 0.000 1.218 94 Y HN 0.466 nan 8.280 nan 0.000 0.508 95 G N 0.998 109.420 108.800 -0.630 0.000 2.594 95 G HA2 0.270 4.221 3.960 -0.015 0.000 0.243 95 G HA3 0.270 4.221 3.960 -0.015 0.000 0.243 95 G C 0.956 175.668 174.900 -0.314 0.000 1.229 95 G CA -0.162 44.444 45.100 -0.823 0.000 0.843 95 G HN 0.773 nan 8.290 nan 0.000 0.578 96 V N 0.078 119.836 119.914 -0.259 0.000 2.759 96 V HA -0.127 3.984 4.120 -0.015 0.000 0.256 96 V C 2.598 178.629 176.094 -0.105 0.000 1.080 96 V CA 1.516 63.736 62.300 -0.134 0.000 1.101 96 V CB -0.876 30.902 31.823 -0.074 0.000 0.698 96 V HN 0.405 nan 8.190 nan 0.000 0.477 97 V N -0.143 119.709 119.914 -0.104 0.000 2.380 97 V HA -0.308 3.803 4.120 -0.015 0.000 0.251 97 V C 2.449 178.456 176.094 -0.144 0.000 1.063 97 V CA 2.783 65.008 62.300 -0.124 0.000 1.055 97 V CB -1.178 30.571 31.823 -0.124 0.000 0.657 97 V HN 0.672 nan 8.190 nan 0.000 0.455 98 Y N 1.376 121.533 120.300 -0.238 0.000 2.421 98 Y HA -0.181 4.360 4.550 -0.014 0.000 0.292 98 Y C 2.173 177.931 175.900 -0.236 0.000 1.136 98 Y CA 1.196 59.158 58.100 -0.231 0.000 1.255 98 Y CB -0.416 37.980 38.460 -0.106 0.000 0.991 98 Y HN 0.366 nan 8.280 nan 0.000 0.552 99 D N -0.852 119.419 120.400 -0.215 0.000 2.190 99 D HA -0.181 4.450 4.640 -0.015 0.000 0.200 99 D C 2.108 178.107 176.300 -0.501 0.000 0.992 99 D CA 1.743 55.587 54.000 -0.259 0.000 0.854 99 D CB -0.096 40.615 40.800 -0.148 0.000 0.936 99 D HN 0.329 nan 8.370 nan 0.000 0.462 100 V N 0.054 119.587 119.914 -0.635 0.000 2.690 100 V HA -0.078 4.033 4.120 -0.015 0.000 0.240 100 V C 2.496 178.056 176.094 -0.891 0.000 1.078 100 V CA 1.431 63.086 62.300 -1.075 0.000 1.102 100 V CB -0.459 30.934 31.823 -0.717 0.000 0.800 100 V HN 0.245 nan 8.190 nan 0.000 0.479 101 T N -0.222 114.022 114.554 -0.516 0.000 2.977 101 T HA -0.160 4.181 4.350 -0.015 0.000 0.271 101 T C 1.889 176.420 174.700 -0.280 0.000 1.105 101 T CA 1.550 63.472 62.100 -0.297 0.000 1.116 101 T CB -0.537 68.208 68.868 -0.206 0.000 0.878 101 T HN 0.570 nan 8.240 nan 0.000 0.509 102 S N -0.178 115.127 115.700 -0.658 0.000 2.474 102 S HA -0.071 4.390 4.470 -0.015 0.000 0.235 102 S C 1.565 176.104 174.600 -0.101 0.000 0.997 102 S CA 0.157 57.922 58.200 -0.725 0.000 0.949 102 S CB -0.896 61.479 63.200 -1.375 0.000 0.766 102 S HN 0.654 nan 8.310 nan 0.000 0.517 103 W N 3.052 124.249 121.300 -0.171 0.000 2.392 103 W HA 0.045 4.695 4.660 -0.017 0.000 0.279 103 W C 2.645 179.212 176.519 0.079 0.000 1.225 103 W CA 1.262 58.607 57.345 0.000 0.000 1.233 103 W CB -1.625 27.844 29.460 0.015 0.000 1.122 103 W HN 0.611 nan 8.180 nan 0.000 0.561 104 T N -3.498 111.191 114.554 0.225 0.000 3.057 104 T HA -0.034 4.307 4.350 -0.015 0.000 0.254 104 T C 0.667 175.415 174.700 0.080 0.000 1.094 104 T CA 0.435 62.620 62.100 0.142 0.000 1.088 104 T CB -0.137 68.771 68.868 0.067 0.000 0.934 104 T HN -0.195 nan 8.240 nan 0.000 0.497 105 D N 2.620 123.070 120.400 0.083 0.000 2.671 105 D HA 0.161 4.792 4.640 -0.015 0.000 0.228 105 D C 0.929 177.230 176.300 0.001 0.000 1.102 105 D CA -0.220 53.834 54.000 0.090 0.000 1.044 105 D CB -0.100 40.845 40.800 0.242 0.000 1.113 105 D HN 0.394 nan 8.370 nan 0.000 0.480 106 V N -0.357 119.507 119.914 -0.084 0.000 3.276 106 V HA 0.336 4.447 4.120 -0.015 0.000 0.319 106 V C 0.524 176.437 176.094 -0.301 0.000 1.476 106 V CA -0.510 61.667 62.300 -0.206 0.000 1.097 106 V CB -0.756 30.865 31.823 -0.337 0.000 0.988 106 V HN 0.067 nan 8.190 nan 0.000 0.473 107 L N 0.553 121.596 121.223 -0.300 0.000 2.439 107 L HA 0.461 4.792 4.340 -0.015 0.000 0.259 107 L C -0.992 175.595 176.870 -0.471 0.000 1.129 107 L CA -1.573 52.947 54.840 -0.535 0.000 0.803 107 L CB 0.680 42.500 42.059 -0.398 0.000 1.161 107 L HN -0.024 nan 8.230 nan 0.000 0.462 108 P HA -0.151 nan 4.420 nan 0.000 0.215 108 P C 0.746 177.721 177.300 -0.542 0.000 1.157 108 P CA 1.092 63.744 63.100 -0.746 0.000 0.863 108 P CB 0.423 31.316 31.700 -1.344 0.000 0.787 109 E N -2.879 117.037 120.200 -0.473 0.000 2.717 109 E HA 0.153 4.495 4.350 -0.015 0.000 0.204 109 E C 0.524 176.938 176.600 -0.309 0.000 0.911 109 E CA 0.119 56.291 56.400 -0.380 0.000 1.370 109 E CB -0.300 29.101 29.700 -0.498 0.000 1.315 109 E HN -0.109 nan 8.360 nan 0.000 0.643 110 F N 0.825 120.771 119.950 -0.007 0.000 2.213 110 F HA 0.648 5.166 4.527 -0.015 0.000 0.297 110 F C 1.500 177.323 175.800 0.038 0.000 1.094 110 F CA 0.125 58.127 58.000 0.004 0.000 1.121 110 F CB -0.317 38.665 39.000 -0.030 0.000 1.622 110 F HN 0.213 nan 8.300 nan 0.000 0.521 111 G N -0.963 108.058 108.800 0.368 0.000 2.795 111 G HA2 0.373 4.324 3.960 -0.015 0.000 0.664 111 G HA3 0.373 4.324 3.960 -0.015 0.000 0.664 111 G C 0.494 175.447 174.900 0.089 0.000 1.381 111 G CA -0.190 45.041 45.100 0.218 0.000 0.853 111 G HN 1.898 nan 8.290 nan 0.000 0.545 112 G N -0.772 108.037 108.800 0.016 0.000 2.283 112 G HA2 0.058 4.009 3.960 -0.015 0.000 0.280 112 G HA3 0.058 4.009 3.960 -0.015 0.000 0.280 112 G C 0.448 175.041 174.900 -0.511 0.000 1.029 112 G CA 1.392 46.435 45.100 -0.095 0.000 0.840 112 G HN 2.364 nan 8.290 nan 0.000 0.505 113 D N -1.032 119.156 120.400 -0.353 0.000 2.804 113 D HA 0.198 4.829 4.640 -0.015 0.000 0.308 113 D C 1.330 177.480 176.300 -0.249 0.000 1.371 113 D CA 0.375 54.176 54.000 -0.332 0.000 0.823 113 D CB -0.521 40.226 40.800 -0.089 0.000 1.126 113 D HN 0.385 nan 8.370 nan 0.000 0.467 114 T N -2.129 112.238 114.554 -0.312 0.000 3.235 114 T HA 0.290 4.631 4.350 -0.015 0.000 0.251 114 T C -0.004 174.749 174.700 0.088 0.000 1.060 114 T CA -0.253 61.814 62.100 -0.055 0.000 0.949 114 T CB -0.954 67.944 68.868 0.051 0.000 1.020 114 T HN 0.335 nan 8.240 nan 0.000 0.564 115 Y N -2.543 117.786 120.300 0.048 0.000 2.620 115 Y HA 0.738 5.279 4.550 -0.015 0.000 0.331 115 Y C -1.521 174.397 175.900 0.030 0.000 1.173 115 Y CA -1.878 56.257 58.100 0.057 0.000 1.076 115 Y CB 0.426 38.935 38.460 0.081 0.000 1.336 115 Y HN -0.162 nan 8.280 nan 0.000 0.459 116 D N 0.435 120.941 120.400 0.177 0.000 2.494 116 D HA 0.525 5.156 4.640 -0.015 0.000 0.259 116 D C -0.595 175.767 176.300 0.104 0.000 1.109 116 D CA -0.598 53.435 54.000 0.054 0.000 1.040 116 D CB 1.900 42.678 40.800 -0.037 0.000 1.175 116 D HN 0.579 nan 8.370 nan 0.000 0.584 117 S N 0.147 115.843 115.700 -0.006 0.000 2.603 117 S HA 0.107 4.568 4.470 -0.015 0.000 0.268 117 S C -0.257 174.311 174.600 -0.053 0.000 1.317 117 S CA -0.406 57.768 58.200 -0.043 0.000 1.012 117 S CB 0.358 63.486 63.200 -0.120 0.000 0.926 117 S HN 0.390 nan 8.310 nan 0.000 0.539 118 D N 1.214 121.581 120.400 -0.054 0.000 2.708 118 D HA -0.198 4.433 4.640 -0.015 0.000 0.236 118 D C -0.238 176.009 176.300 -0.089 0.000 1.146 118 D CA 0.662 54.616 54.000 -0.077 0.000 0.662 118 D CB -1.339 39.401 40.800 -0.099 0.000 1.059 118 D HN 0.683 nan 8.370 nan 0.000 0.428 119 N N 0.098 118.785 118.700 -0.021 0.000 2.990 119 N HA 0.267 4.998 4.740 -0.015 0.000 0.288 119 N C 0.357 175.935 175.510 0.114 0.000 1.624 119 N CA -0.483 52.576 53.050 0.014 0.000 0.961 119 N CB 0.342 38.925 38.487 0.160 0.000 1.259 119 N HN -0.041 nan 8.380 nan 0.000 0.489 120 F N -0.293 119.722 119.950 0.108 0.000 2.184 120 F HA -0.421 4.097 4.527 -0.014 0.000 0.318 120 F C 1.293 177.181 175.800 0.145 0.000 0.994 120 F CA 1.056 59.099 58.000 0.070 0.000 0.913 120 F CB -0.634 38.389 39.000 0.039 0.000 4.133 120 F HN 0.250 nan 8.300 nan 0.000 0.138 121 M N 0.341 120.170 119.600 0.381 0.000 2.493 121 M HA 0.093 4.564 4.480 -0.015 0.000 0.244 121 M C 1.095 177.484 176.300 0.149 0.000 1.182 121 M CA 0.400 55.912 55.300 0.352 0.000 0.981 121 M CB -0.031 32.720 32.600 0.251 0.000 1.551 121 M HN 0.450 nan 8.290 nan 0.000 0.476 122 Q N 0.036 119.917 119.800 0.135 0.000 2.269 122 Q HA 0.032 4.363 4.340 -0.015 0.000 0.201 122 Q C 1.450 177.375 176.000 -0.125 0.000 0.946 122 Q CA 0.857 56.648 55.803 -0.021 0.000 0.877 122 Q CB 0.640 29.394 28.738 0.027 0.000 0.963 122 Q HN 0.550 nan 8.270 nan 0.000 0.472 123 Q N -0.646 119.145 119.800 -0.016 0.000 2.576 123 Q HA 0.253 4.584 4.340 -0.015 0.000 0.418 123 Q C -0.801 175.147 176.000 -0.088 0.000 0.610 123 Q CA -0.521 55.232 55.803 -0.083 0.000 0.943 123 Q CB 1.021 29.756 28.738 -0.005 0.000 1.415 123 Q HN 0.004 nan 8.270 nan 0.000 0.329 124 R N -0.279 120.079 120.500 -0.238 0.000 2.539 124 R HA 0.578 4.910 4.340 -0.015 0.000 0.275 124 R C -0.071 176.242 176.300 0.021 0.000 1.077 124 R CA 0.453 56.393 56.100 -0.268 0.000 1.097 124 R CB 0.898 30.903 30.300 -0.492 0.000 1.018 124 R HN 0.628 nan 8.270 nan 0.000 0.483 125 G N 1.215 110.108 108.800 0.155 0.000 2.466 125 G HA2 0.136 4.087 3.960 -0.015 0.000 0.291 125 G HA3 0.136 4.087 3.960 -0.015 0.000 0.291 125 G C -1.515 173.256 174.900 -0.216 0.000 1.460 125 G CA -0.993 44.088 45.100 -0.033 0.000 0.791 125 G HN 0.594 nan 8.290 nan 0.000 0.505 126 N N -0.609 117.908 118.700 -0.305 0.000 2.515 126 N HA 0.471 5.202 4.740 -0.015 0.000 0.279 126 N C 1.021 176.261 175.510 -0.451 0.000 1.164 126 N CA 0.596 53.481 53.050 -0.276 0.000 0.982 126 N CB 1.297 39.693 38.487 -0.152 0.000 1.170 126 N HN 1.605 nan 8.380 nan 0.000 0.474 127 G N 0.265 108.849 108.800 -0.361 0.000 2.176 127 G HA2 -0.273 3.679 3.960 -0.015 0.000 0.252 127 G HA3 -0.273 3.679 3.960 -0.015 0.000 0.252 127 G C -0.541 174.246 174.900 -0.188 0.000 1.024 127 G CA -0.355 44.580 45.100 -0.275 0.000 0.755 127 G HN 0.384 nan 8.290 nan 0.000 0.507 128 F N 1.064 120.925 119.950 -0.148 0.000 2.472 128 F HA 0.569 5.087 4.527 -0.015 0.000 0.364 128 F C 0.845 176.673 175.800 0.046 0.000 1.090 128 F CA -0.324 57.664 58.000 -0.019 0.000 1.188 128 F CB 1.399 40.356 39.000 -0.072 0.000 1.105 128 F HN 0.365 nan 8.300 nan 0.000 0.536 129 A N 3.222 126.329 122.820 0.479 0.000 2.258 129 A HA 0.686 4.997 4.320 -0.015 0.000 0.316 129 A C -0.363 177.375 177.584 0.256 0.000 1.279 129 A CA -0.423 51.837 52.037 0.371 0.000 0.876 129 A CB 0.216 19.555 19.000 0.565 0.000 1.170 129 A HN 0.663 nan 8.150 nan 0.000 0.520 130 T N 2.345 116.892 114.554 -0.011 0.000 2.812 130 T HA 0.434 4.776 4.350 -0.015 0.000 0.282 130 T C -1.076 173.699 174.700 0.124 0.000 0.990 130 T CA -0.115 62.015 62.100 0.049 0.000 0.960 130 T CB 0.733 69.543 68.868 -0.096 0.000 0.948 130 T HN 0.515 nan 8.240 nan 0.000 0.438 131 Y N 3.537 123.925 120.300 0.147 0.000 2.330 131 Y HA 0.656 5.197 4.550 -0.015 0.000 0.336 131 Y C -0.032 175.854 175.900 -0.025 0.000 1.036 131 Y CA -0.879 57.307 58.100 0.144 0.000 1.125 131 Y CB 0.791 39.366 38.460 0.191 0.000 1.194 131 Y HN 0.524 nan 8.280 nan 0.000 0.469 132 R N 4.165 124.200 120.500 -0.775 0.000 2.807 132 R HA 0.398 4.729 4.340 -0.015 0.000 0.276 132 R C -1.499 174.161 176.300 -1.066 0.000 0.979 132 R CA -1.269 54.406 56.100 -0.709 0.000 0.928 132 R CB 1.880 31.950 30.300 -0.384 0.000 1.191 132 R HN 0.651 nan 8.270 nan 0.000 0.471 133 N N 0.615 118.777 118.700 -0.897 0.000 2.310 133 N HA 0.253 4.984 4.740 -0.015 0.000 0.292 133 N C -1.650 173.602 175.510 -0.431 0.000 1.049 133 N CA -0.229 52.326 53.050 -0.826 0.000 0.849 133 N CB 2.446 40.151 38.487 -1.303 0.000 1.532 133 N HN 0.428 nan 8.380 nan 0.000 0.479 134 T N 2.220 116.607 114.554 -0.279 0.000 2.767 134 T HA 0.226 4.567 4.350 -0.015 0.000 0.284 134 T C -0.646 174.043 174.700 -0.019 0.000 0.973 134 T CA -0.163 61.869 62.100 -0.113 0.000 0.996 134 T CB 0.521 69.332 68.868 -0.094 0.000 0.927 134 T HN 0.499 nan 8.240 nan 0.000 0.456 135 D N 1.663 122.111 120.400 0.081 0.000 2.708 135 D HA -0.214 4.417 4.640 -0.015 0.000 0.236 135 D C 0.112 176.585 176.300 0.287 0.000 1.146 135 D CA 0.571 54.677 54.000 0.176 0.000 0.662 135 D CB -1.708 39.168 40.800 0.128 0.000 1.059 135 D HN 0.772 nan 8.370 nan 0.000 0.428 136 F N -0.031 119.997 119.950 0.131 0.000 2.489 136 F HA -0.334 4.185 4.527 -0.013 0.000 0.203 136 F C 0.263 176.257 175.800 0.322 0.000 1.030 136 F CA 0.826 58.963 58.000 0.229 0.000 0.877 136 F CB -1.581 37.607 39.000 0.313 0.000 0.855 136 F HN 0.187 nan 8.300 nan 0.000 0.832 137 F N 0.745 120.688 119.950 -0.012 0.000 3.093 137 F HA -0.192 4.325 4.527 -0.016 0.000 0.287 137 F C 1.520 177.349 175.800 0.049 0.000 0.882 137 F CA 1.335 59.314 58.000 -0.035 0.000 1.063 137 F CB -1.561 37.334 39.000 -0.176 0.000 1.097 137 F HN 1.114 nan 8.300 nan 0.000 0.604 138 G N -0.641 108.270 108.800 0.185 0.000 2.168 138 G HA2 -0.337 3.614 3.960 -0.015 0.000 0.257 138 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.257 138 G C 0.811 175.826 174.900 0.191 0.000 0.997 138 G CA 0.507 45.704 45.100 0.163 0.000 0.708 138 G HN 0.587 nan 8.290 nan 0.000 0.520 139 L N -1.236 120.148 121.223 0.268 0.000 2.388 139 L HA 0.279 4.610 4.340 -0.015 0.000 0.209 139 L C 0.879 177.902 176.870 0.255 0.000 1.061 139 L CA 0.455 55.455 54.840 0.267 0.000 0.834 139 L CB 0.252 42.520 42.059 0.348 0.000 1.029 139 L HN 0.100 nan 8.230 nan 0.000 0.473 140 V N 0.826 120.927 119.914 0.313 0.000 2.304 140 V HA 0.187 4.298 4.120 -0.015 0.000 0.278 140 V C -0.735 175.509 176.094 0.251 0.000 1.018 140 V CA -0.854 61.601 62.300 0.257 0.000 0.814 140 V CB 1.146 33.111 31.823 0.237 0.000 1.021 140 V HN 0.100 nan 8.190 nan 0.000 0.440 141 D N 4.823 125.345 120.400 0.204 0.000 2.356 141 D HA 0.308 4.940 4.640 -0.015 0.000 0.272 141 D C 1.213 177.617 176.300 0.174 0.000 1.337 141 D CA 1.601 55.701 54.000 0.166 0.000 0.970 141 D CB 1.130 42.011 40.800 0.135 0.000 1.092 141 D HN 0.992 nan 8.370 nan 0.000 0.516 142 G N 2.180 111.067 108.800 0.145 0.000 2.192 142 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.193 142 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.193 142 G C 0.076 175.097 174.900 0.202 0.000 0.999 142 G CA -0.465 44.679 45.100 0.072 0.000 0.659 142 G HN 0.461 nan 8.290 nan 0.000 0.503 143 L N 2.755 124.189 121.223 0.352 0.000 2.259 143 L HA 0.695 5.026 4.340 -0.015 0.000 0.288 143 L C -0.998 176.074 176.870 0.336 0.000 1.051 143 L CA -1.021 54.068 54.840 0.415 0.000 0.824 143 L CB 0.719 42.980 42.059 0.337 0.000 1.206 143 L HN 0.092 nan 8.230 nan 0.000 0.429 144 D N 5.298 125.871 120.400 0.287 0.000 2.252 144 D HA 0.548 5.179 4.640 -0.015 0.000 0.245 144 D C -0.655 175.832 176.300 0.311 0.000 1.009 144 D CA 0.183 54.309 54.000 0.210 0.000 0.870 144 D CB 1.895 42.751 40.800 0.093 0.000 1.251 144 D HN 0.349 nan 8.370 nan 0.000 0.460 145 F N -0.873 119.137 119.950 0.100 0.000 2.664 145 F HA 0.864 5.382 4.527 -0.014 0.000 0.317 145 F C -1.685 174.166 175.800 0.086 0.000 1.108 145 F CA -1.239 56.829 58.000 0.113 0.000 0.957 145 F CB 1.490 40.598 39.000 0.179 0.000 1.365 145 F HN 0.371 nan 8.300 nan 0.000 0.475 146 A N 1.362 124.304 122.820 0.204 0.000 2.517 146 A HA 0.733 5.044 4.320 -0.015 0.000 0.297 146 A C -2.179 175.570 177.584 0.275 0.000 1.050 146 A CA -0.761 51.336 52.037 0.099 0.000 0.694 146 A CB 1.569 20.567 19.000 -0.003 0.000 1.277 146 A HN 0.934 nan 8.150 nan 0.000 0.400 147 V N 2.106 122.222 119.914 0.337 0.000 2.487 147 V HA 0.652 4.763 4.120 -0.015 0.000 0.298 147 V C -0.133 176.122 176.094 0.268 0.000 1.028 147 V CA -0.355 62.125 62.300 0.301 0.000 0.860 147 V CB 1.549 33.562 31.823 0.317 0.000 0.991 147 V HN 0.967 nan 8.190 nan 0.000 0.427 148 Q N 3.059 122.990 119.800 0.219 0.000 2.372 148 Q HA 0.557 4.888 4.340 -0.015 0.000 0.273 148 Q C -2.214 173.971 176.000 0.308 0.000 1.078 148 Q CA -0.711 55.233 55.803 0.234 0.000 0.806 148 Q CB 2.834 31.638 28.738 0.111 0.000 1.332 148 Q HN 0.748 nan 8.270 nan 0.000 0.435 149 Y N 1.884 122.331 120.300 0.245 0.000 2.409 149 Y HA 0.382 4.923 4.550 -0.015 0.000 0.343 149 Y C -1.355 174.720 175.900 0.291 0.000 0.973 149 Y CA -0.485 57.757 58.100 0.236 0.000 1.064 149 Y CB 1.994 40.581 38.460 0.211 0.000 1.207 149 Y HN 0.631 nan 8.280 nan 0.000 0.452 150 Q N 4.060 123.791 119.800 -0.116 0.000 2.330 150 Q HA 0.552 4.883 4.340 -0.015 0.000 0.269 150 Q C -0.626 175.198 176.000 -0.293 0.000 1.022 150 Q CA -0.944 54.809 55.803 -0.084 0.000 0.796 150 Q CB 1.511 30.166 28.738 -0.139 0.000 1.271 150 Q HN 1.041 nan 8.270 nan 0.000 0.450 151 G N 2.796 111.646 108.800 0.084 0.000 2.444 151 G HA2 0.116 4.067 3.960 -0.015 0.000 0.268 151 G HA3 0.116 4.067 3.960 -0.015 0.000 0.268 151 G C -0.622 174.295 174.900 0.029 0.000 1.203 151 G CA -0.479 44.728 45.100 0.178 0.000 0.835 151 G HN 0.735 nan 8.290 nan 0.000 0.543 152 K N 1.478 121.901 120.400 0.037 0.000 2.511 152 K HA -0.089 4.222 4.320 -0.015 0.000 0.277 152 K C -0.528 176.079 176.600 0.011 0.000 1.025 152 K CA 0.464 56.764 56.287 0.021 0.000 1.112 152 K CB 0.092 32.618 32.500 0.043 0.000 0.859 152 K HN 0.437 nan 8.250 nan 0.000 0.485 153 N N 3.549 122.241 118.700 -0.014 0.000 2.626 153 N HA 0.192 4.923 4.740 -0.015 0.000 0.242 153 N C -0.133 175.371 175.510 -0.009 0.000 1.005 153 N CA -0.331 52.705 53.050 -0.023 0.000 0.905 153 N CB 1.838 40.286 38.487 -0.065 0.000 1.128 153 N HN 0.774 nan 8.380 nan 0.000 0.512 154 G N 0.509 109.312 108.800 0.006 0.000 2.630 154 G HA2 0.343 4.295 3.960 -0.015 0.000 0.223 154 G HA3 0.343 4.295 3.960 -0.015 0.000 0.223 154 G C 0.141 175.051 174.900 0.017 0.000 1.434 154 G CA -0.279 44.833 45.100 0.020 0.000 1.057 154 G HN 0.427 nan 8.290 nan 0.000 0.570 155 S N -1.470 114.247 115.700 0.029 0.000 2.693 155 S HA 0.562 5.024 4.470 -0.015 0.000 0.276 155 S C 1.243 175.843 174.600 0.000 0.000 1.192 155 S CA 0.261 58.481 58.200 0.034 0.000 0.994 155 S CB 1.589 64.831 63.200 0.070 0.000 1.012 155 S HN 1.127 nan 8.310 nan 0.000 0.550 156 A N -0.026 122.797 122.820 0.005 0.000 1.975 156 A HA 0.195 4.506 4.320 -0.015 0.000 0.215 156 A C 0.886 178.308 177.584 -0.271 0.000 1.170 156 A CA 0.612 52.597 52.037 -0.086 0.000 0.656 156 A CB -0.534 18.469 19.000 0.005 0.000 0.821 156 A HN 0.862 nan 8.150 nan 0.000 0.449 157 H N -2.407 116.672 119.070 0.015 0.000 2.895 157 H HA 0.486 5.033 4.556 -0.015 0.000 0.373 157 H C 0.627 175.955 175.328 -0.000 0.000 1.174 157 H CA 0.141 56.193 56.048 0.007 0.000 1.144 157 H CB 1.540 31.308 29.762 0.009 0.000 1.793 157 H HN 0.659 nan 8.280 nan 0.000 0.551 158 G N 1.910 110.775 108.800 0.108 0.000 2.508 158 G HA2 -0.186 3.766 3.960 -0.015 0.000 0.220 158 G HA3 -0.186 3.766 3.960 -0.015 0.000 0.220 158 G C -0.478 174.409 174.900 -0.023 0.000 1.287 158 G CA -0.425 44.690 45.100 0.026 0.000 0.916 158 G HN 0.570 nan 8.290 nan 0.000 0.574 159 E N 0.177 120.331 120.200 -0.077 0.000 2.267 159 E HA 0.495 4.836 4.350 -0.015 0.000 0.258 159 E C 0.973 177.524 176.600 -0.082 0.000 1.074 159 E CA -0.155 56.188 56.400 -0.095 0.000 0.915 159 E CB 1.061 30.672 29.700 -0.148 0.000 1.186 159 E HN 2.255 nan 8.360 nan 0.000 0.439 160 G N 1.115 109.880 108.800 -0.058 0.000 2.198 160 G HA2 -0.295 3.656 3.960 -0.015 0.000 0.260 160 G HA3 -0.295 3.656 3.960 -0.015 0.000 0.260 160 G C -0.094 174.814 174.900 0.013 0.000 1.025 160 G CA 0.808 45.908 45.100 0.000 0.000 0.769 160 G HN 0.359 nan 8.290 nan 0.000 0.507 161 M N 1.090 120.685 119.600 -0.007 0.000 2.472 161 M HA 0.708 5.179 4.480 -0.015 0.000 0.331 161 M C 0.560 176.854 176.300 -0.011 0.000 1.170 161 M CA 0.124 55.416 55.300 -0.014 0.000 1.009 161 M CB 1.634 34.214 32.600 -0.033 0.000 1.672 161 M HN 0.528 nan 8.290 nan 0.000 0.453 162 T N -0.930 113.615 114.554 -0.014 0.000 2.887 162 T HA 0.280 4.621 4.350 -0.015 0.000 0.292 162 T C 0.503 175.193 174.700 -0.017 0.000 1.087 162 T CA -0.420 61.677 62.100 -0.005 0.000 1.009 162 T CB 1.466 70.339 68.868 0.009 0.000 1.203 162 T HN 0.709 nan 8.240 nan 0.000 0.518 163 T N 0.832 115.383 114.554 -0.005 0.000 2.833 163 T HA -0.113 4.229 4.350 -0.015 0.000 0.269 163 T C 1.183 175.878 174.700 -0.008 0.000 1.054 163 T CA 1.798 63.893 62.100 -0.008 0.000 1.135 163 T CB -0.885 67.988 68.868 0.009 0.000 0.869 163 T HN 0.774 nan 8.240 nan 0.000 0.466 164 N N 0.857 119.557 118.700 0.001 0.000 2.451 164 N HA 0.241 4.972 4.740 -0.015 0.000 0.264 164 N C 0.529 176.033 175.510 -0.011 0.000 1.167 164 N CA -0.248 52.802 53.050 0.000 0.000 0.898 164 N CB -0.387 38.106 38.487 0.011 0.000 1.176 164 N HN 0.330 nan 8.380 nan 0.000 0.507 165 G N 0.925 109.711 108.800 -0.024 0.000 2.690 165 G HA2 0.304 4.255 3.960 -0.015 0.000 0.239 165 G HA3 0.304 4.255 3.960 -0.015 0.000 0.239 165 G C -0.278 174.614 174.900 -0.015 0.000 1.233 165 G CA -0.631 44.454 45.100 -0.025 0.000 0.847 165 G HN 0.623 nan 8.290 nan 0.000 0.588 166 R N 0.600 121.098 120.500 -0.003 0.000 2.515 166 R HA 0.278 4.610 4.340 -0.015 0.000 0.278 166 R C -1.038 175.274 176.300 0.020 0.000 1.107 166 R CA -0.874 55.229 56.100 0.005 0.000 0.945 166 R CB 1.554 31.849 30.300 -0.008 0.000 1.219 166 R HN 0.291 nan 8.270 nan 0.000 0.434 167 D N 0.525 120.945 120.400 0.033 0.000 2.224 167 D HA -0.105 4.526 4.640 -0.015 0.000 0.205 167 D C -0.151 176.164 176.300 0.025 0.000 0.965 167 D CA 1.299 55.324 54.000 0.043 0.000 0.852 167 D CB 0.204 41.036 40.800 0.054 0.000 0.947 167 D HN 0.499 nan 8.370 nan 0.000 0.494 168 D N 0.573 120.984 120.400 0.018 0.000 2.346 168 D HA -0.038 4.593 4.640 -0.015 0.000 0.260 168 D C 1.760 178.058 176.300 -0.002 0.000 1.252 168 D CA -0.123 53.890 54.000 0.021 0.000 0.895 168 D CB 1.265 42.090 40.800 0.042 0.000 1.097 168 D HN -0.085 nan 8.370 nan 0.000 0.489 169 V N 2.695 122.563 119.914 -0.076 0.000 2.594 169 V HA -0.197 3.914 4.120 -0.015 0.000 0.253 169 V C 1.851 177.911 176.094 -0.056 0.000 1.069 169 V CA 1.085 63.329 62.300 -0.093 0.000 1.082 169 V CB -1.058 30.678 31.823 -0.144 0.000 0.680 169 V HN 0.349 nan 8.190 nan 0.000 0.469 170 F N 1.386 121.379 119.950 0.072 0.000 2.604 170 F HA 0.127 4.645 4.527 -0.015 0.000 0.298 170 F C 2.370 178.136 175.800 -0.058 0.000 1.131 170 F CA 1.327 59.354 58.000 0.045 0.000 1.457 170 F CB -0.433 38.496 39.000 -0.118 0.000 1.095 170 F HN 0.288 nan 8.300 nan 0.000 0.574 171 E N -0.800 119.436 120.200 0.060 0.000 2.476 171 E HA 0.043 4.384 4.350 -0.015 0.000 0.199 171 E C 0.519 177.057 176.600 -0.104 0.000 1.021 171 E CA -0.084 56.290 56.400 -0.043 0.000 0.907 171 E CB 0.183 29.863 29.700 -0.034 0.000 0.974 171 E HN 0.446 nan 8.360 nan 0.000 0.489 172 Q N 1.672 121.419 119.800 -0.089 0.000 2.312 172 Q HA 0.237 4.569 4.340 -0.015 0.000 0.236 172 Q C -0.025 175.879 176.000 -0.160 0.000 0.965 172 Q CA -0.088 55.665 55.803 -0.084 0.000 0.894 172 Q CB 0.770 29.498 28.738 -0.017 0.000 1.225 172 Q HN 0.140 nan 8.270 nan 0.000 0.478 173 N N -1.065 117.602 118.700 -0.055 0.000 2.636 173 N HA 0.329 5.060 4.740 -0.015 0.000 0.261 173 N C -1.003 174.554 175.510 0.077 0.000 1.195 173 N CA -0.613 52.480 53.050 0.072 0.000 0.902 173 N CB 1.168 39.694 38.487 0.066 0.000 1.627 173 N HN 0.614 nan 8.380 nan 0.000 0.491 174 G N -0.133 108.734 108.800 0.110 0.000 2.537 174 G HA2 0.260 4.211 3.960 -0.015 0.000 0.297 174 G HA3 0.260 4.211 3.960 -0.015 0.000 0.297 174 G C -0.502 174.394 174.900 -0.007 0.000 1.310 174 G CA -0.377 44.749 45.100 0.043 0.000 1.027 174 G HN 0.610 nan 8.290 nan 0.000 0.505 175 D N -0.231 120.147 120.400 -0.037 0.000 2.493 175 D HA 0.414 5.045 4.640 -0.015 0.000 0.240 175 D C 0.573 176.755 176.300 -0.196 0.000 1.142 175 D CA 0.915 54.828 54.000 -0.145 0.000 0.872 175 D CB 1.172 41.940 40.800 -0.053 0.000 1.173 175 D HN 0.554 nan 8.370 nan 0.000 0.467 176 G N -0.061 108.531 108.800 -0.347 0.000 2.659 176 G HA2 0.573 4.524 3.960 -0.015 0.000 0.296 176 G HA3 0.573 4.524 3.960 -0.015 0.000 0.296 176 G C -1.252 173.505 174.900 -0.238 0.000 1.369 176 G CA -0.511 44.460 45.100 -0.214 0.000 0.937 176 G HN 0.329 nan 8.290 nan 0.000 0.485 177 V N -0.099 119.764 119.914 -0.086 0.000 2.735 177 V HA 0.984 5.095 4.120 -0.015 0.000 0.310 177 V C 0.560 176.666 176.094 0.020 0.000 1.061 177 V CA 0.131 62.437 62.300 0.010 0.000 0.913 177 V CB 1.722 33.581 31.823 0.061 0.000 1.005 177 V HN 1.334 nan 8.190 nan 0.000 0.428 178 G N 1.030 109.865 108.800 0.058 0.000 2.687 178 G HA2 0.869 4.820 3.960 -0.015 0.000 0.291 178 G HA3 0.869 4.820 3.960 -0.015 0.000 0.291 178 G C -0.711 174.229 174.900 0.067 0.000 1.420 178 G CA -0.129 44.990 45.100 0.031 0.000 0.796 178 G HN 1.234 nan 8.290 nan 0.000 0.485 179 G N -1.329 107.500 108.800 0.050 0.000 2.576 179 G HA2 0.794 4.745 3.960 -0.015 0.000 0.290 179 G HA3 0.794 4.745 3.960 -0.015 0.000 0.290 179 G C -0.892 174.047 174.900 0.065 0.000 1.442 179 G CA 0.541 45.696 45.100 0.093 0.000 0.792 179 G HN 1.859 nan 8.290 nan 0.000 0.491 180 S N -1.117 114.646 115.700 0.106 0.000 2.537 180 S HA 0.781 5.243 4.470 -0.015 0.000 0.270 180 S C -1.247 173.446 174.600 0.154 0.000 1.142 180 S CA -0.807 57.438 58.200 0.075 0.000 0.870 180 S CB 1.767 64.971 63.200 0.007 0.000 1.112 180 S HN 0.785 nan 8.310 nan 0.000 0.466 181 I N 1.797 122.444 120.570 0.128 0.000 2.466 181 I HA 0.478 4.639 4.170 -0.015 0.000 0.289 181 I C -0.728 175.494 176.117 0.176 0.000 1.026 181 I CA -0.444 60.965 61.300 0.181 0.000 1.078 181 I CB 2.473 40.554 38.000 0.135 0.000 1.249 181 I HN 0.693 nan 8.210 nan 0.000 0.429 182 T N 4.866 119.562 114.554 0.237 0.000 2.841 182 T HA 0.455 4.797 4.350 -0.015 0.000 0.283 182 T C -1.427 173.492 174.700 0.366 0.000 1.000 182 T CA -0.534 61.749 62.100 0.307 0.000 0.977 182 T CB 1.554 70.600 68.868 0.295 0.000 0.979 182 T HN 0.339 nan 8.240 nan 0.000 0.446 183 Y N 3.377 123.809 120.300 0.220 0.000 2.331 183 Y HA 0.437 4.979 4.550 -0.014 0.000 0.326 183 Y C -0.890 175.101 175.900 0.152 0.000 1.020 183 Y CA -1.166 57.030 58.100 0.160 0.000 1.136 183 Y CB 1.021 39.552 38.460 0.118 0.000 1.157 183 Y HN 0.559 nan 8.280 nan 0.000 0.444 184 N N 4.884 123.384 118.700 -0.333 0.000 2.370 184 N HA 0.321 5.052 4.740 -0.015 0.000 0.303 184 N C -2.055 173.199 175.510 -0.426 0.000 1.103 184 N CA -0.562 52.298 53.050 -0.317 0.000 0.848 184 N CB 2.521 40.882 38.487 -0.210 0.000 1.235 184 N HN 0.690 nan 8.380 nan 0.000 0.496 185 Y N 0.776 120.856 120.300 -0.366 0.000 2.301 185 Y HA 0.085 4.626 4.550 -0.014 0.000 0.334 185 Y C -0.035 175.832 175.900 -0.055 0.000 1.158 185 Y CA -0.466 57.487 58.100 -0.245 0.000 1.266 185 Y CB 0.260 38.566 38.460 -0.256 0.000 1.153 185 Y HN 0.793 nan 8.280 nan 0.000 0.453 186 E N 4.177 124.120 120.200 -0.428 0.000 2.476 186 E HA -0.260 4.081 4.350 -0.015 0.000 0.251 186 E C 0.957 177.383 176.600 -0.289 0.000 1.130 186 E CA 1.463 57.613 56.400 -0.417 0.000 0.736 186 E CB -1.127 28.188 29.700 -0.641 0.000 1.298 186 E HN 1.490 nan 8.360 nan 0.000 0.400 187 G N -1.525 107.077 108.800 -0.329 0.000 2.352 187 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.204 187 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.204 187 G C 0.050 174.596 174.900 -0.590 0.000 1.004 187 G CA -0.072 44.694 45.100 -0.556 0.000 0.648 187 G HN 0.210 nan 8.290 nan 0.000 0.491 188 F N 1.268 121.130 119.950 -0.147 0.000 2.380 188 F HA 0.634 5.153 4.527 -0.012 0.000 0.321 188 F C 1.012 176.720 175.800 -0.153 0.000 1.103 188 F CA 0.435 58.402 58.000 -0.055 0.000 1.067 188 F CB 1.983 41.033 39.000 0.084 0.000 1.265 188 F HN 0.332 nan 8.300 nan 0.000 0.517 189 G N 1.953 110.795 108.800 0.070 0.000 2.711 189 G HA2 0.562 4.513 3.960 -0.015 0.000 0.288 189 G HA3 0.562 4.513 3.960 -0.015 0.000 0.288 189 G C -2.271 172.749 174.900 0.201 0.000 1.451 189 G CA -0.364 44.685 45.100 -0.085 0.000 1.186 189 G HN 0.465 nan 8.290 nan 0.000 0.560 190 I N 1.962 122.753 120.570 0.369 0.000 2.474 190 I HA 0.870 5.031 4.170 -0.015 0.000 0.294 190 I C 0.250 176.670 176.117 0.505 0.000 1.005 190 I CA -0.451 61.106 61.300 0.429 0.000 1.113 190 I CB 2.076 40.259 38.000 0.305 0.000 1.289 190 I HN 0.665 nan 8.210 nan 0.000 0.436 191 G N 5.167 114.184 108.800 0.362 0.000 2.659 191 G HA2 0.874 4.825 3.960 -0.015 0.000 0.296 191 G HA3 0.874 4.825 3.960 -0.015 0.000 0.296 191 G C -2.079 172.815 174.900 -0.009 0.000 1.369 191 G CA -0.399 44.760 45.100 0.097 0.000 0.937 191 G HN 0.892 nan 8.290 nan 0.000 0.485 192 A N -0.475 122.334 122.820 -0.019 0.000 2.549 192 A HA 1.039 5.350 4.320 -0.015 0.000 0.297 192 A C -0.583 176.986 177.584 -0.025 0.000 1.061 192 A CA -0.113 51.922 52.037 -0.004 0.000 0.690 192 A CB 1.823 20.855 19.000 0.052 0.000 1.287 192 A HN 2.434 nan 8.150 nan 0.000 0.402 193 A N 0.884 123.689 122.820 -0.025 0.000 2.513 193 A HA 0.675 4.986 4.320 -0.015 0.000 0.296 193 A C -1.336 176.229 177.584 -0.033 0.000 1.052 193 A CA -0.356 51.659 52.037 -0.036 0.000 0.714 193 A CB 1.149 20.093 19.000 -0.094 0.000 1.279 193 A HN 1.553 nan 8.150 nan 0.000 0.397 194 V N 1.569 121.461 119.914 -0.037 0.000 2.769 194 V HA 0.908 5.019 4.120 -0.015 0.000 0.312 194 V C 0.186 176.199 176.094 -0.136 0.000 1.061 194 V CA -0.037 62.191 62.300 -0.119 0.000 0.931 194 V CB 2.033 33.821 31.823 -0.059 0.000 1.010 194 V HN 1.486 nan 8.190 nan 0.000 0.433 195 S N 1.889 117.452 115.700 -0.229 0.000 2.533 195 S HA 0.770 5.231 4.470 -0.015 0.000 0.271 195 S C -1.019 173.459 174.600 -0.204 0.000 1.143 195 S CA -0.489 57.620 58.200 -0.152 0.000 0.891 195 S CB 2.021 65.168 63.200 -0.087 0.000 1.105 195 S HN 0.989 nan 8.310 nan 0.000 0.468 196 S N 1.621 117.237 115.700 -0.139 0.000 2.571 196 S HA 0.831 5.292 4.470 -0.015 0.000 0.284 196 S C -1.156 173.367 174.600 -0.128 0.000 1.128 196 S CA -0.127 57.984 58.200 -0.149 0.000 0.970 196 S CB 1.160 64.293 63.200 -0.113 0.000 1.039 196 S HN 1.847 nan 8.310 nan 0.000 0.485 197 S N 3.771 119.363 115.700 -0.179 0.000 2.546 197 S HA 0.552 5.013 4.470 -0.015 0.000 0.272 197 S C -1.238 173.252 174.600 -0.184 0.000 1.140 197 S CA -1.106 57.003 58.200 -0.152 0.000 0.920 197 S CB 1.004 64.154 63.200 -0.084 0.000 1.083 197 S HN 0.747 nan 8.310 nan 0.000 0.476 198 K N 1.719 122.057 120.400 -0.104 0.000 2.436 198 K HA 0.216 4.527 4.320 -0.015 0.000 0.275 198 K C 0.099 176.663 176.600 -0.060 0.000 0.999 198 K CA 0.083 56.322 56.287 -0.080 0.000 0.980 198 K CB 0.416 32.898 32.500 -0.030 0.000 0.919 198 K HN 0.508 nan 8.250 nan 0.000 0.484 199 R N 0.891 121.338 120.500 -0.090 0.000 2.486 199 R HA 0.149 4.480 4.340 -0.015 0.000 0.286 199 R C 0.285 176.588 176.300 0.006 0.000 0.999 199 R CA -0.579 55.498 56.100 -0.039 0.000 0.993 199 R CB 1.218 31.403 30.300 -0.191 0.000 1.084 199 R HN 0.699 nan 8.270 nan 0.000 0.487 200 T N -1.995 112.588 114.554 0.048 0.000 2.828 200 T HA -0.007 4.334 4.350 -0.015 0.000 0.290 200 T C 0.893 175.658 174.700 0.108 0.000 1.019 200 T CA -0.613 61.541 62.100 0.091 0.000 1.031 200 T CB 0.746 69.676 68.868 0.104 0.000 1.001 200 T HN 0.784 nan 8.240 nan 0.000 0.531 201 W N 1.128 122.423 121.300 -0.008 0.000 2.358 201 W HA -0.072 4.579 4.660 -0.015 0.000 0.303 201 W C 1.662 178.182 176.519 0.003 0.000 1.208 201 W CA 1.661 59.004 57.345 -0.004 0.000 1.274 201 W CB -0.328 29.133 29.460 0.002 0.000 1.138 201 W HN 0.808 nan 8.180 nan 0.000 0.515 202 D N -0.302 120.290 120.400 0.320 0.000 2.123 202 D HA -0.264 4.367 4.640 -0.015 0.000 0.196 202 D C 2.141 178.431 176.300 -0.017 0.000 0.992 202 D CA 2.063 56.161 54.000 0.163 0.000 0.833 202 D CB -0.700 40.219 40.800 0.198 0.000 0.954 202 D HN 0.533 nan 8.370 nan 0.000 0.455 203 Q N -0.552 119.247 119.800 -0.002 0.000 2.444 203 Q HA 0.052 4.383 4.340 -0.015 0.000 0.206 203 Q C 0.601 176.546 176.000 -0.091 0.000 0.948 203 Q CA 0.539 56.348 55.803 0.010 0.000 0.946 203 Q CB 0.196 28.933 28.738 -0.000 0.000 1.027 203 Q HN 0.050 nan 8.270 nan 0.000 0.513 204 N N 0.430 119.024 118.700 -0.178 0.000 2.171 204 N HA 0.119 4.850 4.740 -0.015 0.000 0.212 204 N C -0.382 174.933 175.510 -0.325 0.000 1.184 204 N CA 0.060 52.979 53.050 -0.218 0.000 0.888 204 N CB 0.814 39.168 38.487 -0.222 0.000 1.038 204 N HN 0.265 nan 8.380 nan 0.000 0.517 205 N N -0.035 118.388 118.700 -0.461 0.000 2.588 205 N HA 0.084 4.815 4.740 -0.015 0.000 0.298 205 N C -0.248 175.043 175.510 -0.366 0.000 1.718 205 N CA 0.211 52.903 53.050 -0.597 0.000 0.888 205 N CB 1.081 38.725 38.487 -1.404 0.000 1.389 205 N HN 0.064 nan 8.380 nan 0.000 0.491 206 T N -3.625 110.823 114.554 -0.177 0.000 3.393 206 T HA 0.299 4.640 4.350 -0.015 0.000 0.298 206 T C 0.969 175.646 174.700 -0.037 0.000 1.004 206 T CA 0.009 62.059 62.100 -0.083 0.000 0.956 206 T CB 0.361 69.197 68.868 -0.053 0.000 1.182 206 T HN 0.212 nan 8.240 nan 0.000 0.497 207 G N 1.761 110.541 108.800 -0.034 0.000 2.295 207 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.287 207 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.287 207 G C -0.191 174.732 174.900 0.039 0.000 1.055 207 G CA 0.278 45.380 45.100 0.003 0.000 0.922 207 G HN 0.690 nan 8.290 nan 0.000 0.503 208 L N -0.309 120.956 121.223 0.070 0.000 2.332 208 L HA 0.729 5.061 4.340 -0.015 0.000 0.269 208 L C 1.383 178.365 176.870 0.186 0.000 1.016 208 L CA -1.617 53.295 54.840 0.119 0.000 0.809 208 L CB 1.403 43.531 42.059 0.116 0.000 1.280 208 L HN 0.336 nan 8.230 nan 0.000 0.447 209 I N -1.405 119.293 120.570 0.213 0.000 2.662 209 I HA 0.584 4.745 4.170 -0.015 0.000 0.291 209 I C 0.886 177.219 176.117 0.361 0.000 1.046 209 I CA -0.207 61.241 61.300 0.248 0.000 1.361 209 I CB 0.899 39.050 38.000 0.251 0.000 1.429 209 I HN 0.765 nan 8.210 nan 0.000 0.558 210 G N 2.922 111.900 108.800 0.296 0.000 2.248 210 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.263 210 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.263 210 G C 0.053 175.087 174.900 0.223 0.000 1.082 210 G CA 0.147 45.434 45.100 0.311 0.000 0.863 210 G HN 1.254 nan 8.290 nan 0.000 0.495 211 T N -1.732 112.900 114.554 0.129 0.000 2.899 211 T HA 0.910 5.251 4.350 -0.015 0.000 0.284 211 T C 0.644 175.322 174.700 -0.038 0.000 1.004 211 T CA 0.233 62.335 62.100 0.003 0.000 1.043 211 T CB 2.801 71.668 68.868 -0.001 0.000 1.013 211 T HN 2.045 nan 8.240 nan 0.000 0.518 212 G N 0.378 109.120 108.800 -0.098 0.000 2.325 212 G HA2 0.309 4.260 3.960 -0.015 0.000 0.297 212 G HA3 0.309 4.260 3.960 -0.015 0.000 0.297 212 G C -0.262 174.570 174.900 -0.114 0.000 1.448 212 G CA -0.173 44.876 45.100 -0.086 0.000 0.838 212 G HN 0.644 nan 8.290 nan 0.000 0.579 213 D N -0.669 119.679 120.400 -0.086 0.000 2.144 213 D HA 0.006 4.638 4.640 -0.015 0.000 0.199 213 D C 0.987 177.217 176.300 -0.116 0.000 0.984 213 D CA 1.220 55.172 54.000 -0.080 0.000 0.834 213 D CB 0.177 40.946 40.800 -0.052 0.000 0.955 213 D HN 0.398 nan 8.370 nan 0.000 0.465 214 R N -0.646 119.766 120.500 -0.146 0.000 2.673 214 R HA 0.697 5.029 4.340 -0.015 0.000 0.281 214 R C -1.212 174.919 176.300 -0.282 0.000 0.991 214 R CA -0.918 55.063 56.100 -0.198 0.000 0.896 214 R CB 2.261 32.477 30.300 -0.141 0.000 1.201 214 R HN -0.072 nan 8.270 nan 0.000 0.457 215 A N 2.442 124.977 122.820 -0.476 0.000 2.274 215 A HA 0.452 4.763 4.320 -0.015 0.000 0.309 215 A C -0.572 176.785 177.584 -0.378 0.000 1.226 215 A CA -0.439 51.238 52.037 -0.600 0.000 0.853 215 A CB 0.617 18.737 19.000 -1.467 0.000 1.146 215 A HN 0.739 nan 8.150 nan 0.000 0.518 216 E N 0.705 120.803 120.200 -0.171 0.000 2.343 216 E HA 0.651 4.992 4.350 -0.015 0.000 0.270 216 E C -0.876 175.671 176.600 -0.088 0.000 0.895 216 E CA -0.824 55.498 56.400 -0.129 0.000 0.767 216 E CB 2.447 32.131 29.700 -0.027 0.000 1.248 216 E HN 0.717 nan 8.360 nan 0.000 0.440 217 T N -1.069 113.309 114.554 -0.293 0.000 2.916 217 T HA 0.602 4.943 4.350 -0.015 0.000 0.305 217 T C -1.393 173.016 174.700 -0.485 0.000 1.119 217 T CA -0.732 61.231 62.100 -0.228 0.000 1.008 217 T CB 0.668 69.458 68.868 -0.131 0.000 1.129 217 T HN 0.401 nan 8.240 nan 0.000 0.480 218 Y N 0.467 120.772 120.300 0.007 0.000 2.329 218 Y HA 0.586 5.129 4.550 -0.011 0.000 0.328 218 Y C 0.214 176.101 175.900 -0.022 0.000 0.992 218 Y CA -0.834 57.278 58.100 0.020 0.000 1.151 218 Y CB 2.592 41.099 38.460 0.078 0.000 1.150 218 Y HN 0.793 nan 8.280 nan 0.000 0.450 219 T N 2.171 116.778 114.554 0.089 0.000 2.863 219 T HA 0.769 5.110 4.350 -0.015 0.000 0.285 219 T C -0.071 174.663 174.700 0.057 0.000 1.009 219 T CA -0.922 61.191 62.100 0.023 0.000 0.989 219 T CB 1.768 70.593 68.868 -0.072 0.000 1.004 219 T HN 0.847 nan 8.240 nan 0.000 0.455 220 G N 0.210 109.068 108.800 0.096 0.000 2.571 220 G HA2 0.719 4.670 3.960 -0.015 0.000 0.304 220 G HA3 0.719 4.670 3.960 -0.015 0.000 0.304 220 G C -0.833 174.117 174.900 0.082 0.000 1.314 220 G CA -0.875 44.285 45.100 0.101 0.000 0.975 220 G HN 0.944 nan 8.290 nan 0.000 0.485 221 G N -0.217 108.611 108.800 0.047 0.000 2.719 221 G HA2 0.627 4.578 3.960 -0.015 0.000 0.298 221 G HA3 0.627 4.578 3.960 -0.015 0.000 0.298 221 G C -1.298 173.819 174.900 0.361 0.000 1.411 221 G CA -0.600 44.556 45.100 0.094 0.000 0.991 221 G HN 0.642 nan 8.290 nan 0.000 0.509 222 L N 0.691 122.166 121.223 0.419 0.000 2.341 222 L HA 0.840 5.171 4.340 -0.015 0.000 0.267 222 L C -0.045 177.022 176.870 0.328 0.000 1.009 222 L CA -0.940 54.134 54.840 0.391 0.000 0.819 222 L CB 2.737 44.950 42.059 0.257 0.000 1.323 222 L HN 0.852 nan 8.230 nan 0.000 0.425 223 K N 0.782 121.244 120.400 0.102 0.000 2.615 223 K HA 0.510 4.821 4.320 -0.015 0.000 0.291 223 K C -2.001 174.487 176.600 -0.187 0.000 1.017 223 K CA -0.992 55.193 56.287 -0.170 0.000 0.882 223 K CB 1.915 34.095 32.500 -0.534 0.000 1.522 223 K HN 0.380 nan 8.250 nan 0.000 0.412 224 Y N 1.184 121.165 120.300 -0.532 0.000 2.330 224 Y HA 0.358 4.899 4.550 -0.014 0.000 0.324 224 Y C -2.027 173.487 175.900 -0.644 0.000 1.093 224 Y CA -0.674 57.068 58.100 -0.596 0.000 1.103 224 Y CB 2.088 40.241 38.460 -0.512 0.000 1.183 224 Y HN 0.835 nan 8.280 nan 0.000 0.433 225 D N 5.322 125.101 120.400 -1.035 0.000 2.400 225 D HA 0.707 5.338 4.640 -0.015 0.000 0.272 225 D C -1.320 174.534 176.300 -0.743 0.000 1.220 225 D CA 0.218 53.775 54.000 -0.738 0.000 0.897 225 D CB 0.540 41.047 40.800 -0.489 0.000 1.134 225 D HN 0.822 nan 8.370 nan 0.000 0.507 226 A N 2.254 124.582 122.820 -0.820 0.000 2.566 226 A HA 0.556 4.868 4.320 -0.015 0.000 0.290 226 A C -0.404 176.959 177.584 -0.369 0.000 1.071 226 A CA -0.840 50.846 52.037 -0.585 0.000 0.658 226 A CB 0.510 19.112 19.000 -0.663 0.000 1.285 226 A HN 0.186 nan 8.150 nan 0.000 0.427 227 N N 1.610 120.168 118.700 -0.236 0.000 2.714 227 N HA -0.189 4.542 4.740 -0.015 0.000 0.252 227 N C 0.216 175.615 175.510 -0.185 0.000 1.014 227 N CA 1.497 54.462 53.050 -0.141 0.000 0.735 227 N CB -1.128 37.336 38.487 -0.038 0.000 0.924 227 N HN 0.782 nan 8.380 nan 0.000 0.540 228 N N -2.612 115.924 118.700 -0.273 0.000 2.778 228 N HA -0.227 4.504 4.740 -0.015 0.000 0.249 228 N C -0.509 174.687 175.510 -0.523 0.000 1.069 228 N CA 1.410 54.195 53.050 -0.441 0.000 0.831 228 N CB -1.066 37.071 38.487 -0.583 0.000 1.142 228 N HN 0.633 nan 8.380 nan 0.000 0.573 229 I N 0.037 120.454 120.570 -0.255 0.000 2.530 229 I HA 0.364 4.525 4.170 -0.015 0.000 0.297 229 I C -0.449 175.654 176.117 -0.024 0.000 1.011 229 I CA -0.888 60.372 61.300 -0.067 0.000 1.107 229 I CB 1.777 39.864 38.000 0.144 0.000 1.285 229 I HN -0.052 nan 8.210 nan 0.000 0.436 230 Y N 6.371 126.629 120.300 -0.069 0.000 2.346 230 Y HA 0.668 5.209 4.550 -0.014 0.000 0.332 230 Y C -1.551 174.360 175.900 0.019 0.000 0.985 230 Y CA -0.597 57.458 58.100 -0.076 0.000 1.112 230 Y CB 1.288 39.680 38.460 -0.114 0.000 1.170 230 Y HN 0.352 nan 8.280 nan 0.000 0.447 231 L N 5.549 126.645 121.223 -0.212 0.000 2.370 231 L HA 1.012 5.343 4.340 -0.015 0.000 0.266 231 L C -0.844 175.890 176.870 -0.226 0.000 1.002 231 L CA -1.045 53.758 54.840 -0.060 0.000 0.818 231 L CB 2.110 44.181 42.059 0.021 0.000 1.325 231 L HN 0.753 nan 8.230 nan 0.000 0.418 232 A N 2.066 124.890 122.820 0.008 0.000 2.612 232 A HA 0.965 5.277 4.320 -0.015 0.000 0.293 232 A C -1.728 175.929 177.584 0.121 0.000 1.075 232 A CA -0.181 51.898 52.037 0.070 0.000 0.680 232 A CB 2.003 21.122 19.000 0.198 0.000 1.279 232 A HN 0.891 nan 8.150 nan 0.000 0.411 233 A N 0.662 123.575 122.820 0.155 0.000 2.566 233 A HA 0.760 5.071 4.320 -0.015 0.000 0.297 233 A C -1.164 176.490 177.584 0.118 0.000 1.059 233 A CA -0.181 51.896 52.037 0.067 0.000 0.691 233 A CB 1.569 20.657 19.000 0.145 0.000 1.282 233 A HN 2.063 nan 8.150 nan 0.000 0.401 234 Q N 0.397 120.204 119.800 0.012 0.000 2.372 234 Q HA 0.711 5.042 4.340 -0.015 0.000 0.273 234 Q C -1.678 174.445 176.000 0.204 0.000 1.078 234 Q CA -0.642 55.210 55.803 0.082 0.000 0.806 234 Q CB 1.787 30.520 28.738 -0.008 0.000 1.332 234 Q HN 0.948 nan 8.270 nan 0.000 0.435 235 Y N 1.276 121.667 120.300 0.152 0.000 2.331 235 Y HA 0.690 5.233 4.550 -0.011 0.000 0.334 235 Y C -1.356 174.620 175.900 0.126 0.000 0.960 235 Y CA -0.403 57.825 58.100 0.213 0.000 1.130 235 Y CB 2.244 40.851 38.460 0.245 0.000 1.164 235 Y HN 0.821 nan 8.280 nan 0.000 0.458 236 T N 6.483 120.744 114.554 -0.489 0.000 2.841 236 T HA 0.260 4.601 4.350 -0.015 0.000 0.285 236 T C -1.178 173.202 174.700 -0.534 0.000 0.991 236 T CA -0.647 61.222 62.100 -0.384 0.000 0.966 236 T CB 1.377 70.155 68.868 -0.150 0.000 0.962 236 T HN 0.657 nan 8.240 nan 0.000 0.438 237 Q N 2.292 121.881 119.800 -0.352 0.000 2.257 237 Q HA 0.612 4.943 4.340 -0.015 0.000 0.255 237 Q C -0.284 175.633 176.000 -0.138 0.000 0.920 237 Q CA -0.569 55.087 55.803 -0.245 0.000 0.927 237 Q CB 0.848 29.540 28.738 -0.077 0.000 1.229 237 Q HN 0.802 nan 8.270 nan 0.000 0.433 238 T N 0.311 114.690 114.554 -0.292 0.000 2.916 238 T HA 0.610 4.951 4.350 -0.015 0.000 0.292 238 T C -1.186 173.221 174.700 -0.488 0.000 1.055 238 T CA -0.575 61.395 62.100 -0.217 0.000 1.009 238 T CB 0.866 69.697 68.868 -0.061 0.000 1.118 238 T HN 0.445 nan 8.240 nan 0.000 0.497 239 Y N 0.935 121.268 120.300 0.054 0.000 2.346 239 Y HA 0.435 4.975 4.550 -0.017 0.000 0.332 239 Y C 0.625 176.505 175.900 -0.034 0.000 0.985 239 Y CA -1.113 57.009 58.100 0.036 0.000 1.112 239 Y CB 1.531 40.019 38.460 0.047 0.000 1.170 239 Y HN 0.798 nan 8.280 nan 0.000 0.447 240 N N 0.664 119.438 118.700 0.123 0.000 2.708 240 N HA -0.261 4.470 4.740 -0.015 0.000 0.251 240 N C 0.446 175.892 175.510 -0.106 0.000 1.123 240 N CA 1.195 54.252 53.050 0.011 0.000 0.739 240 N CB -0.888 37.526 38.487 -0.122 0.000 1.113 240 N HN 0.804 nan 8.380 nan 0.000 0.561 241 A N -1.088 121.780 122.820 0.081 0.000 1.997 241 A HA 0.181 4.492 4.320 -0.015 0.000 0.198 241 A C 0.878 178.759 177.584 0.496 0.000 1.449 241 A CA 0.648 52.787 52.037 0.171 0.000 0.908 241 A CB 0.147 19.162 19.000 0.026 0.000 0.984 241 A HN 0.180 nan 8.150 nan 0.000 0.487 242 T N 1.999 116.767 114.554 0.356 0.000 2.799 242 T HA 0.281 4.623 4.350 -0.015 0.000 0.296 242 T C 0.254 175.174 174.700 0.367 0.000 0.947 242 T CA -0.083 62.206 62.100 0.314 0.000 1.141 242 T CB 0.286 69.259 68.868 0.174 0.000 0.891 242 T HN 0.428 nan 8.240 nan 0.000 0.533 243 R N 2.821 123.464 120.500 0.239 0.000 2.491 243 R HA 0.278 4.609 4.340 -0.015 0.000 0.283 243 R C -0.932 175.299 176.300 -0.115 0.000 1.072 243 R CA -0.254 55.809 56.100 -0.062 0.000 1.048 243 R CB 0.347 30.499 30.300 -0.247 0.000 0.983 243 R HN 0.411 nan 8.270 nan 0.000 0.450 244 V N 6.503 126.310 119.914 -0.179 0.000 2.220 244 V HA 0.266 4.377 4.120 -0.015 0.000 0.265 244 V C 1.193 177.118 176.094 -0.281 0.000 1.078 244 V CA 0.323 62.547 62.300 -0.126 0.000 0.872 244 V CB 0.053 31.889 31.823 0.022 0.000 1.121 244 V HN 1.203 nan 8.190 nan 0.000 0.460 245 G N 4.640 113.238 108.800 -0.336 0.000 2.685 245 G HA2 -0.385 3.566 3.960 -0.015 0.000 0.329 245 G HA3 -0.385 3.566 3.960 -0.015 0.000 0.329 245 G C 1.246 175.856 174.900 -0.484 0.000 1.271 245 G CA 1.130 46.000 45.100 -0.384 0.000 1.003 245 G HN 1.216 nan 8.290 nan 0.000 0.549 246 S N -0.188 115.311 115.700 -0.334 0.000 2.503 246 S HA 0.361 4.822 4.470 -0.015 0.000 0.215 246 S C 2.398 176.968 174.600 -0.051 0.000 1.003 246 S CA 1.056 59.128 58.200 -0.213 0.000 0.910 246 S CB 0.201 63.322 63.200 -0.132 0.000 0.790 246 S HN 0.584 nan 8.310 nan 0.000 0.514 247 L N 1.261 122.420 121.223 -0.107 0.000 2.141 247 L HA 0.256 4.588 4.340 -0.015 0.000 0.209 247 L C 1.806 178.697 176.870 0.034 0.000 1.094 247 L CA 1.054 55.883 54.840 -0.019 0.000 0.763 247 L CB -0.747 41.285 42.059 -0.046 0.000 0.908 247 L HN 0.690 nan 8.230 nan 0.000 0.437 248 G N -2.623 106.164 108.800 -0.021 0.000 2.350 248 G HA2 -0.049 3.902 3.960 -0.015 0.000 0.085 248 G HA3 -0.049 3.902 3.960 -0.015 0.000 0.085 248 G C -1.719 173.016 174.900 -0.275 0.000 1.159 248 G CA -0.682 44.326 45.100 -0.152 0.000 1.146 248 G HN -0.039 nan 8.290 nan 0.000 0.449 249 W N 0.611 122.060 121.300 0.248 0.000 2.850 249 W HA 0.730 5.381 4.660 -0.015 0.000 0.349 249 W C 0.181 176.792 176.519 0.154 0.000 1.133 249 W CA -0.323 57.148 57.345 0.210 0.000 1.117 249 W CB 1.984 31.579 29.460 0.225 0.000 1.442 249 W HN 0.877 nan 8.180 nan 0.000 0.575 250 A N 1.687 124.724 122.820 0.362 0.000 2.289 250 A HA 0.198 4.509 4.320 -0.015 0.000 0.298 250 A C 0.912 178.622 177.584 0.211 0.000 1.208 250 A CA -0.378 51.797 52.037 0.229 0.000 0.845 250 A CB 0.277 19.366 19.000 0.149 0.000 1.125 250 A HN 0.672 nan 8.150 nan 0.000 0.517 251 N N 0.872 119.683 118.700 0.186 0.000 2.149 251 N HA -0.109 4.622 4.740 -0.015 0.000 0.188 251 N C 0.404 176.019 175.510 0.175 0.000 1.019 251 N CA 1.403 54.558 53.050 0.175 0.000 0.857 251 N CB 0.060 38.640 38.487 0.155 0.000 0.997 251 N HN 0.747 nan 8.380 nan 0.000 0.426 252 K N -0.306 120.149 120.400 0.091 0.000 2.501 252 K HA 0.578 4.889 4.320 -0.015 0.000 0.252 252 K C -1.953 174.602 176.600 -0.075 0.000 0.934 252 K CA -0.557 55.696 56.287 -0.056 0.000 0.797 252 K CB 2.175 34.693 32.500 0.030 0.000 1.270 252 K HN -0.055 nan 8.250 nan 0.000 0.431 253 A N 3.447 126.164 122.820 -0.172 0.000 2.455 253 A HA 0.441 4.752 4.320 -0.015 0.000 0.300 253 A C -1.678 175.831 177.584 -0.125 0.000 1.040 253 A CA -0.740 51.245 52.037 -0.086 0.000 0.697 253 A CB 1.775 20.760 19.000 -0.024 0.000 1.265 253 A HN 0.694 nan 8.150 nan 0.000 0.407 254 Q N 1.850 121.621 119.800 -0.049 0.000 2.357 254 Q HA 0.371 4.702 4.340 -0.015 0.000 0.266 254 Q C -1.130 174.874 176.000 0.005 0.000 1.021 254 Q CA -0.747 55.033 55.803 -0.039 0.000 0.784 254 Q CB 1.595 30.419 28.738 0.143 0.000 1.243 254 Q HN 0.671 nan 8.270 nan 0.000 0.465 255 N N 2.225 120.859 118.700 -0.109 0.000 2.399 255 N HA 0.492 5.223 4.740 -0.015 0.000 0.295 255 N C -1.496 174.113 175.510 0.165 0.000 1.048 255 N CA -0.278 52.783 53.050 0.019 0.000 0.886 255 N CB 1.261 39.745 38.487 -0.005 0.000 1.185 255 N HN 0.444 nan 8.380 nan 0.000 0.487 256 F N 0.736 120.738 119.950 0.087 0.000 2.561 256 F HA 0.389 4.909 4.527 -0.013 0.000 0.313 256 F C -0.857 175.001 175.800 0.098 0.000 1.126 256 F CA -0.640 57.465 58.000 0.175 0.000 0.918 256 F CB 1.478 40.642 39.000 0.275 0.000 1.199 256 F HN 0.346 nan 8.300 nan 0.000 0.444 257 E N 4.416 124.233 120.200 -0.639 0.000 2.248 257 E HA 0.774 5.115 4.350 -0.015 0.000 0.267 257 E C -1.448 174.698 176.600 -0.758 0.000 0.877 257 E CA -1.283 54.792 56.400 -0.541 0.000 0.759 257 E CB 2.185 31.756 29.700 -0.214 0.000 1.182 257 E HN 0.694 nan 8.360 nan 0.000 0.418 258 A N 2.048 124.604 122.820 -0.440 0.000 2.414 258 A HA 0.732 5.043 4.320 -0.015 0.000 0.306 258 A C -1.123 176.473 177.584 0.021 0.000 1.054 258 A CA -0.623 51.307 52.037 -0.179 0.000 0.724 258 A CB 1.396 20.389 19.000 -0.011 0.000 1.267 258 A HN 0.310 nan 8.150 nan 0.000 0.418 259 V N 0.385 120.353 119.914 0.090 0.000 2.760 259 V HA 0.819 4.930 4.120 -0.015 0.000 0.309 259 V C -0.015 176.195 176.094 0.193 0.000 1.077 259 V CA -0.311 62.083 62.300 0.156 0.000 0.910 259 V CB 1.688 33.615 31.823 0.173 0.000 1.008 259 V HN 1.545 nan 8.190 nan 0.000 0.424 260 A N 4.052 126.997 122.820 0.208 0.000 2.335 260 A HA 0.863 5.174 4.320 -0.015 0.000 0.304 260 A C -0.748 176.980 177.584 0.240 0.000 1.118 260 A CA -0.559 51.600 52.037 0.204 0.000 0.757 260 A CB 1.405 20.499 19.000 0.156 0.000 1.188 260 A HN 0.809 nan 8.150 nan 0.000 0.460 261 Q N 0.537 120.484 119.800 0.245 0.000 2.423 261 Q HA 0.584 4.915 4.340 -0.015 0.000 0.278 261 Q C -1.945 174.171 176.000 0.193 0.000 1.097 261 Q CA -0.679 55.259 55.803 0.225 0.000 0.809 261 Q CB 3.012 31.844 28.738 0.157 0.000 1.391 261 Q HN 0.742 nan 8.270 nan 0.000 0.428 262 Y N 0.787 121.076 120.300 -0.019 0.000 2.492 262 Y HA 0.321 4.862 4.550 -0.015 0.000 0.346 262 Y C -1.340 174.403 175.900 -0.262 0.000 0.997 262 Y CA -0.720 57.277 58.100 -0.172 0.000 1.025 262 Y CB 2.240 40.527 38.460 -0.288 0.000 1.263 262 Y HN 0.532 nan 8.280 nan 0.000 0.454 263 Q N 5.057 124.401 119.800 -0.759 0.000 2.394 263 Q HA 0.404 4.735 4.340 -0.015 0.000 0.259 263 Q C -1.937 173.733 176.000 -0.551 0.000 1.021 263 Q CA -0.364 55.146 55.803 -0.489 0.000 0.805 263 Q CB 0.260 28.776 28.738 -0.369 0.000 1.226 263 Q HN 0.537 nan 8.270 nan 0.000 0.476 264 F N 1.725 121.592 119.950 -0.138 0.000 2.410 264 F HA 0.132 4.651 4.527 -0.014 0.000 0.334 264 F C 1.368 177.044 175.800 -0.206 0.000 1.134 264 F CA -0.038 57.896 58.000 -0.110 0.000 1.227 264 F CB 0.754 39.597 39.000 -0.261 0.000 1.194 264 F HN 0.578 nan 8.300 nan 0.000 0.571 265 D N 1.375 121.874 120.400 0.165 0.000 2.178 265 D HA -0.193 4.438 4.640 -0.015 0.000 0.202 265 D C 1.844 178.200 176.300 0.093 0.000 0.974 265 D CA 1.485 55.542 54.000 0.095 0.000 0.841 265 D CB -0.284 40.608 40.800 0.153 0.000 0.953 265 D HN 0.541 nan 8.370 nan 0.000 0.478 266 F N -1.220 118.800 119.950 0.117 0.000 2.811 266 F HA 0.415 4.933 4.527 -0.015 0.000 0.301 266 F C 1.444 177.244 175.800 -0.001 0.000 1.151 266 F CA 0.461 58.508 58.000 0.078 0.000 1.412 266 F CB 0.225 39.285 39.000 0.100 0.000 1.113 266 F HN -0.013 nan 8.300 nan 0.000 0.579 267 G N 0.532 109.056 108.800 -0.461 0.000 2.284 267 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.201 267 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.201 267 G C -0.368 174.224 174.900 -0.514 0.000 0.998 267 G CA -0.173 44.604 45.100 -0.538 0.000 0.651 267 G HN 0.387 nan 8.290 nan 0.000 0.489 268 L N 1.527 122.417 121.223 -0.555 0.000 2.397 268 L HA 0.782 5.113 4.340 -0.015 0.000 0.271 268 L C 0.684 177.618 176.870 0.107 0.000 1.148 268 L CA -0.242 54.540 54.840 -0.097 0.000 0.825 268 L CB 0.947 42.995 42.059 -0.018 0.000 1.117 268 L HN 0.247 nan 8.230 nan 0.000 0.456 269 R N 5.419 126.026 120.500 0.178 0.000 2.629 269 R HA 0.421 4.752 4.340 -0.015 0.000 0.275 269 R C -2.654 173.807 176.300 0.269 0.000 1.719 269 R CA -1.556 54.658 56.100 0.191 0.000 1.472 269 R CB 0.916 31.339 30.300 0.205 0.000 1.237 269 R HN 0.445 nan 8.270 nan 0.000 0.589 270 P HA 0.138 nan 4.420 nan 0.000 0.270 270 P C -1.072 176.383 177.300 0.259 0.000 1.223 270 P CA 0.099 63.318 63.100 0.197 0.000 0.785 270 P CB 0.354 32.170 31.700 0.192 0.000 0.923 271 F N -0.111 119.908 119.950 0.115 0.000 2.641 271 F HA 0.739 5.257 4.527 -0.015 0.000 0.308 271 F C -2.094 173.771 175.800 0.108 0.000 1.105 271 F CA -1.404 56.656 58.000 0.100 0.000 0.964 271 F CB 0.957 40.000 39.000 0.072 0.000 1.294 271 F HN 0.098 nan 8.300 nan 0.000 0.442 272 L N 2.853 124.232 121.223 0.259 0.000 2.381 272 L HA 1.004 5.335 4.340 -0.015 0.000 0.268 272 L C -1.091 175.935 176.870 0.261 0.000 0.997 272 L CA -0.667 54.287 54.840 0.190 0.000 0.818 272 L CB 1.828 43.957 42.059 0.116 0.000 1.310 272 L HN 1.234 nan 8.230 nan 0.000 0.416 273 A N 3.311 126.277 122.820 0.243 0.000 2.609 273 A HA 0.728 5.039 4.320 -0.015 0.000 0.291 273 A C -2.297 175.400 177.584 0.188 0.000 1.096 273 A CA -0.457 51.702 52.037 0.204 0.000 0.684 273 A CB 1.269 20.391 19.000 0.203 0.000 1.282 273 A HN 0.778 nan 8.150 nan 0.000 0.412 274 Y N 1.154 121.437 120.300 -0.029 0.000 2.362 274 Y HA 0.642 5.183 4.550 -0.015 0.000 0.326 274 Y C -1.690 174.096 175.900 -0.190 0.000 1.083 274 Y CA -0.698 57.353 58.100 -0.082 0.000 1.073 274 Y CB 1.298 39.782 38.460 0.041 0.000 1.211 274 Y HN 0.682 nan 8.280 nan 0.000 0.433 275 L N 5.940 126.618 121.223 -0.907 0.000 2.342 275 L HA 0.644 4.975 4.340 -0.015 0.000 0.271 275 L C -0.959 175.397 176.870 -0.857 0.000 1.008 275 L CA -0.947 53.423 54.840 -0.784 0.000 0.818 275 L CB 2.222 43.785 42.059 -0.828 0.000 1.296 275 L HN 0.702 nan 8.230 nan 0.000 0.427 276 Q N 1.065 120.638 119.800 -0.378 0.000 2.353 276 Q HA 0.380 4.711 4.340 -0.015 0.000 0.275 276 Q C -1.738 174.260 176.000 -0.004 0.000 1.029 276 Q CA -0.297 55.401 55.803 -0.174 0.000 0.848 276 Q CB 2.729 31.478 28.738 0.017 0.000 1.390 276 Q HN 0.591 nan 8.270 nan 0.000 0.401 277 S N 3.090 118.795 115.700 0.009 0.000 2.746 277 S HA 0.417 4.878 4.470 -0.015 0.000 0.273 277 S C -1.450 173.176 174.600 0.043 0.000 1.172 277 S CA -0.547 57.676 58.200 0.037 0.000 1.116 277 S CB 0.548 63.766 63.200 0.030 0.000 1.057 277 S HN 0.466 nan 8.310 nan 0.000 0.483 278 K N 2.944 123.374 120.400 0.050 0.000 2.262 278 K HA 0.415 4.726 4.320 -0.015 0.000 0.282 278 K C 0.509 177.115 176.600 0.010 0.000 1.066 278 K CA -0.425 55.880 56.287 0.030 0.000 0.901 278 K CB 1.276 33.805 32.500 0.048 0.000 1.089 278 K HN 0.651 nan 8.250 nan 0.000 0.476 279 G N 3.062 111.852 108.800 -0.016 0.000 2.372 279 G HA2 0.246 4.197 3.960 -0.015 0.000 0.283 279 G HA3 0.246 4.197 3.960 -0.015 0.000 0.283 279 G C -0.634 174.247 174.900 -0.031 0.000 1.177 279 G CA -0.439 44.650 45.100 -0.018 0.000 0.842 279 G HN 0.441 nan 8.290 nan 0.000 0.503 280 K N 1.600 122.000 120.400 0.001 0.000 2.378 280 K HA 0.239 4.550 4.320 -0.015 0.000 0.252 280 K C -0.535 176.090 176.600 0.042 0.000 0.931 280 K CA -0.931 55.364 56.287 0.014 0.000 0.794 280 K CB 1.643 34.158 32.500 0.025 0.000 1.181 280 K HN 0.442 nan 8.250 nan 0.000 0.425 281 N N 2.220 120.945 118.700 0.042 0.000 2.696 281 N HA -0.189 4.542 4.740 -0.015 0.000 0.256 281 N C 0.321 175.885 175.510 0.091 0.000 1.031 281 N CA 0.465 53.553 53.050 0.063 0.000 0.730 281 N CB -1.164 37.364 38.487 0.068 0.000 0.894 281 N HN 0.606 nan 8.380 nan 0.000 0.544 282 L N -0.835 120.449 121.223 0.102 0.000 2.313 282 L HA 0.088 4.419 4.340 -0.015 0.000 0.214 282 L C 1.618 178.614 176.870 0.210 0.000 1.119 282 L CA 0.861 55.797 54.840 0.160 0.000 0.809 282 L CB -0.496 41.658 42.059 0.158 0.000 0.933 282 L HN 0.650 nan 8.230 nan 0.000 0.449 283 G N -0.020 108.881 108.800 0.169 0.000 2.796 283 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.571 283 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.571 283 G C 0.251 175.224 174.900 0.123 0.000 1.370 283 G CA -0.102 45.076 45.100 0.130 0.000 0.856 283 G HN 0.331 nan 8.290 nan 0.000 0.538 284 R N -0.917 119.594 120.500 0.019 0.000 3.641 284 R HA -0.126 4.205 4.340 -0.015 0.000 0.286 284 R C 1.576 177.665 176.300 -0.352 0.000 1.153 284 R CA 2.238 58.266 56.100 -0.120 0.000 0.775 284 R CB -1.558 28.706 30.300 -0.060 0.000 1.215 284 R HN 2.922 nan 8.270 nan 0.000 0.474 285 G N -1.837 106.849 108.800 -0.190 0.000 2.155 285 G HA2 -0.370 3.581 3.960 -0.015 0.000 0.257 285 G HA3 -0.370 3.581 3.960 -0.015 0.000 0.257 285 G C 0.165 174.968 174.900 -0.161 0.000 0.983 285 G CA 0.590 45.581 45.100 -0.182 0.000 0.676 285 G HN 0.457 nan 8.290 nan 0.000 0.528 286 Y N 0.262 120.581 120.300 0.031 0.000 2.347 286 Y HA 0.186 4.727 4.550 -0.015 0.000 0.294 286 Y C 1.978 177.835 175.900 -0.072 0.000 1.117 286 Y CA 0.337 58.435 58.100 -0.002 0.000 1.184 286 Y CB 0.066 38.544 38.460 0.030 0.000 1.047 286 Y HN 0.349 nan 8.280 nan 0.000 0.546 287 D N -0.614 119.845 120.400 0.099 0.000 3.639 287 D HA -0.237 4.394 4.640 -0.015 0.000 0.162 287 D C -0.844 175.443 176.300 -0.023 0.000 1.054 287 D CA 1.524 55.542 54.000 0.030 0.000 1.085 287 D CB -1.114 39.695 40.800 0.014 0.000 0.547 287 D HN 0.135 nan 8.370 nan 0.000 0.595 288 D N 2.331 122.701 120.400 -0.049 0.000 2.274 288 D HA 0.503 5.134 4.640 -0.015 0.000 0.239 288 D C -0.089 176.114 176.300 -0.161 0.000 1.104 288 D CA 0.253 54.204 54.000 -0.083 0.000 0.840 288 D CB 0.884 41.660 40.800 -0.039 0.000 1.100 288 D HN 0.105 nan 8.370 nan 0.000 0.477 289 E N 1.273 121.308 120.200 -0.275 0.000 2.308 289 E HA 0.187 4.528 4.350 -0.015 0.000 0.275 289 E C -1.006 175.439 176.600 -0.259 0.000 0.890 289 E CA -0.737 55.412 56.400 -0.417 0.000 0.754 289 E CB 2.231 31.248 29.700 -1.139 0.000 1.207 289 E HN 0.245 nan 8.360 nan 0.000 0.426 290 D N 2.849 123.185 120.400 -0.107 0.000 2.401 290 D HA 0.093 4.724 4.640 -0.015 0.000 0.254 290 D C 1.271 177.633 176.300 0.103 0.000 1.192 290 D CA 0.235 54.239 54.000 0.006 0.000 0.885 290 D CB 1.030 41.854 40.800 0.040 0.000 1.147 290 D HN 0.410 nan 8.370 nan 0.000 0.478 291 I N 1.619 122.256 120.570 0.112 0.000 2.585 291 I HA -0.043 4.118 4.170 -0.015 0.000 0.254 291 I C 0.692 176.864 176.117 0.093 0.000 1.129 291 I CA 0.545 61.948 61.300 0.171 0.000 1.455 291 I CB 0.181 38.253 38.000 0.120 0.000 1.111 291 I HN 0.165 nan 8.210 nan 0.000 0.433 292 L N 0.385 121.645 121.223 0.061 0.000 2.482 292 L HA 0.490 4.821 4.340 -0.015 0.000 0.263 292 L C -0.961 175.915 176.870 0.010 0.000 0.957 292 L CA -0.313 54.559 54.840 0.052 0.000 0.836 292 L CB 1.776 43.861 42.059 0.043 0.000 1.324 292 L HN -0.077 nan 8.230 nan 0.000 0.406 293 K N 4.123 124.543 120.400 0.034 0.000 2.636 293 K HA 0.466 4.777 4.320 -0.015 0.000 0.286 293 K C -2.271 174.339 176.600 0.016 0.000 1.100 293 K CA -0.545 55.698 56.287 -0.074 0.000 0.991 293 K CB 1.060 33.563 32.500 0.004 0.000 1.323 293 K HN 0.588 nan 8.250 nan 0.000 0.478 294 Y N -0.360 119.790 120.300 -0.251 0.000 2.558 294 Y HA 0.524 5.066 4.550 -0.014 0.000 0.333 294 Y C -1.547 174.264 175.900 -0.148 0.000 1.125 294 Y CA -1.245 56.753 58.100 -0.169 0.000 1.039 294 Y CB 0.803 39.161 38.460 -0.169 0.000 1.331 294 Y HN -0.019 nan 8.280 nan 0.000 0.456 295 V N 2.402 122.389 119.914 0.123 0.000 2.607 295 V HA 0.333 4.444 4.120 -0.015 0.000 0.289 295 V C -0.813 175.391 176.094 0.183 0.000 1.053 295 V CA -0.048 62.337 62.300 0.141 0.000 0.996 295 V CB 1.457 33.360 31.823 0.133 0.000 0.995 295 V HN 0.855 nan 8.190 nan 0.000 0.476 296 D N 2.256 122.778 120.400 0.204 0.000 2.593 296 D HA 0.655 5.286 4.640 -0.015 0.000 0.251 296 D C -1.115 175.331 176.300 0.243 0.000 1.140 296 D CA -0.115 54.058 54.000 0.289 0.000 0.855 296 D CB 1.762 42.841 40.800 0.464 0.000 1.267 296 D HN 0.326 nan 8.370 nan 0.000 0.532 297 V N 1.893 121.880 119.914 0.122 0.000 2.962 297 V HA 1.057 5.168 4.120 -0.015 0.000 0.313 297 V C 0.753 176.661 176.094 -0.311 0.000 1.099 297 V CA -0.312 61.922 62.300 -0.110 0.000 0.971 297 V CB 1.424 33.230 31.823 -0.029 0.000 1.028 297 V HN 0.809 nan 8.190 nan 0.000 0.430 298 G N 0.919 109.221 108.800 -0.830 0.000 2.350 298 G HA2 0.700 4.651 3.960 -0.015 0.000 0.276 298 G HA3 0.700 4.651 3.960 -0.015 0.000 0.276 298 G C -1.282 173.128 174.900 -0.817 0.000 1.313 298 G CA 0.423 45.141 45.100 -0.636 0.000 0.903 298 G HN 1.867 nan 8.290 nan 0.000 0.490 299 A N -1.277 121.482 122.820 -0.101 0.000 2.594 299 A HA 0.857 5.168 4.320 -0.015 0.000 0.296 299 A C -0.487 177.303 177.584 0.343 0.000 1.061 299 A CA 0.316 52.470 52.037 0.195 0.000 0.689 299 A CB 1.408 20.482 19.000 0.125 0.000 1.280 299 A HN 1.461 nan 8.150 nan 0.000 0.406 300 T N 1.258 115.984 114.554 0.287 0.000 2.859 300 T HA 0.550 4.891 4.350 -0.015 0.000 0.281 300 T C -1.128 173.558 174.700 -0.024 0.000 1.005 300 T CA 0.027 62.178 62.100 0.085 0.000 1.025 300 T CB 0.898 69.668 68.868 -0.164 0.000 0.977 300 T HN 0.559 nan 8.240 nan 0.000 0.458 301 Y N 2.436 122.592 120.300 -0.240 0.000 2.328 301 Y HA 0.478 5.019 4.550 -0.015 0.000 0.337 301 Y C -1.414 174.190 175.900 -0.492 0.000 0.966 301 Y CA -1.293 56.620 58.100 -0.313 0.000 1.136 301 Y CB 0.656 38.922 38.460 -0.323 0.000 1.170 301 Y HN 0.617 nan 8.280 nan 0.000 0.470 302 Y N 7.127 127.033 120.300 -0.657 0.000 2.425 302 Y HA 0.188 4.729 4.550 -0.015 0.000 0.347 302 Y C 0.268 175.797 175.900 -0.619 0.000 0.976 302 Y CA -0.329 57.511 58.100 -0.433 0.000 1.190 302 Y CB 0.318 38.615 38.460 -0.271 0.000 1.136 302 Y HN 0.701 nan 8.280 nan 0.000 0.517 303 F N 0.719 120.686 119.950 0.028 0.000 2.259 303 F HA -0.079 4.439 4.527 -0.015 0.000 0.298 303 F C 1.183 177.037 175.800 0.090 0.000 1.088 303 F CA 1.001 59.086 58.000 0.143 0.000 1.358 303 F CB 0.110 39.249 39.000 0.233 0.000 1.040 303 F HN 0.465 nan 8.300 nan 0.000 0.505 304 N N -1.478 117.388 118.700 0.277 0.000 3.355 304 N HA 0.104 4.836 4.740 -0.015 0.000 0.238 304 N C 0.029 175.620 175.510 0.136 0.000 1.466 304 N CA -0.521 52.639 53.050 0.182 0.000 0.882 304 N CB 0.895 39.502 38.487 0.199 0.000 1.406 304 N HN -0.254 nan 8.380 nan 0.000 0.500 305 K N 0.215 120.650 120.400 0.059 0.000 2.283 305 K HA 0.065 4.376 4.320 -0.015 0.000 0.202 305 K C 0.697 177.311 176.600 0.023 0.000 1.048 305 K CA 1.490 57.783 56.287 0.012 0.000 0.948 305 K CB -0.012 32.476 32.500 -0.020 0.000 0.742 305 K HN 0.399 nan 8.250 nan 0.000 0.458 306 N N -0.853 117.866 118.700 0.033 0.000 2.250 306 N HA 0.097 4.829 4.740 -0.015 0.000 0.190 306 N C -0.479 175.009 175.510 -0.037 0.000 1.116 306 N CA -0.039 52.967 53.050 -0.074 0.000 0.881 306 N CB 0.532 38.968 38.487 -0.085 0.000 1.006 306 N HN -0.031 nan 8.380 nan 0.000 0.491 307 M N 0.748 120.438 119.600 0.150 0.000 2.386 307 M HA 0.423 4.894 4.480 -0.015 0.000 0.293 307 M C -1.634 174.923 176.300 0.428 0.000 1.120 307 M CA -0.583 54.868 55.300 0.251 0.000 0.909 307 M CB 1.881 34.609 32.600 0.213 0.000 1.661 307 M HN 0.024 nan 8.290 nan 0.000 0.452 308 S N 1.633 117.572 115.700 0.398 0.000 2.565 308 S HA 0.887 5.348 4.470 -0.015 0.000 0.269 308 S C -1.038 173.749 174.600 0.311 0.000 1.153 308 S CA -0.703 57.687 58.200 0.316 0.000 0.835 308 S CB 1.950 65.134 63.200 -0.026 0.000 1.122 308 S HN 0.847 nan 8.310 nan 0.000 0.462 309 T N 0.970 115.663 114.554 0.232 0.000 2.903 309 T HA 0.804 5.145 4.350 -0.015 0.000 0.299 309 T C -2.005 172.760 174.700 0.108 0.000 1.093 309 T CA -0.525 61.657 62.100 0.135 0.000 1.002 309 T CB 1.152 70.165 68.868 0.241 0.000 1.127 309 T HN 1.314 nan 8.240 nan 0.000 0.488 310 Y N 0.114 120.455 120.300 0.069 0.000 2.609 310 Y HA 0.755 5.296 4.550 -0.014 0.000 0.336 310 Y C -1.905 174.063 175.900 0.114 0.000 1.129 310 Y CA -1.374 56.772 58.100 0.077 0.000 1.040 310 Y CB 0.636 39.131 38.460 0.057 0.000 1.310 310 Y HN 0.372 nan 8.280 nan 0.000 0.460 311 V N 2.555 122.698 119.914 0.383 0.000 2.409 311 V HA 0.439 4.550 4.120 -0.015 0.000 0.291 311 V C -1.216 175.135 176.094 0.428 0.000 1.020 311 V CA -0.392 62.103 62.300 0.325 0.000 0.848 311 V CB 1.384 33.307 31.823 0.167 0.000 0.990 311 V HN 0.801 nan 8.190 nan 0.000 0.430 312 D N 3.321 123.999 120.400 0.464 0.000 2.549 312 D HA 0.299 4.930 4.640 -0.015 0.000 0.251 312 D C -1.691 174.957 176.300 0.579 0.000 1.153 312 D CA -0.349 53.955 54.000 0.508 0.000 0.861 312 D CB 1.471 42.422 40.800 0.251 0.000 1.207 312 D HN 0.416 nan 8.370 nan 0.000 0.543 313 Y N 3.628 124.147 120.300 0.364 0.000 2.345 313 Y HA 0.341 4.883 4.550 -0.014 0.000 0.331 313 Y C -0.803 175.212 175.900 0.192 0.000 0.959 313 Y CA -1.234 57.015 58.100 0.248 0.000 1.204 313 Y CB 0.959 39.494 38.460 0.125 0.000 1.135 313 Y HN 0.241 nan 8.280 nan 0.000 0.477 314 K N 8.086 128.518 120.400 0.053 0.000 2.268 314 K HA 0.405 4.716 4.320 -0.015 0.000 0.276 314 K C -0.929 175.428 176.600 -0.405 0.000 1.080 314 K CA -0.338 55.743 56.287 -0.344 0.000 0.910 314 K CB 0.133 32.041 32.500 -0.986 0.000 1.163 314 K HN 0.764 nan 8.250 nan 0.000 0.465 315 I N 4.356 124.685 120.570 -0.402 0.000 2.294 315 I HA 0.013 4.174 4.170 -0.015 0.000 0.295 315 I C 0.278 176.336 176.117 -0.098 0.000 1.098 315 I CA -0.454 60.656 61.300 -0.316 0.000 1.277 315 I CB 0.286 38.097 38.000 -0.314 0.000 1.434 315 I HN 0.475 nan 8.210 nan 0.000 0.498 316 N N 6.779 125.417 118.700 -0.103 0.000 2.411 316 N HA 0.174 4.905 4.740 -0.015 0.000 0.259 316 N C 0.519 176.034 175.510 0.010 0.000 1.103 316 N CA 0.084 53.105 53.050 -0.049 0.000 0.954 316 N CB 1.189 39.613 38.487 -0.105 0.000 1.085 316 N HN 0.559 nan 8.380 nan 0.000 0.485 317 L N 3.190 124.446 121.223 0.055 0.000 2.567 317 L HA 0.213 4.544 4.340 -0.015 0.000 0.225 317 L C 0.772 177.674 176.870 0.055 0.000 1.119 317 L CA 0.001 54.878 54.840 0.061 0.000 0.871 317 L CB 0.027 42.143 42.059 0.094 0.000 1.036 317 L HN 0.366 nan 8.230 nan 0.000 0.459 318 L N 0.688 121.939 121.223 0.047 0.000 2.485 318 L HA 0.015 4.347 4.340 -0.015 0.000 0.275 318 L C -0.039 176.856 176.870 0.042 0.000 1.207 318 L CA 0.096 54.965 54.840 0.049 0.000 0.855 318 L CB 0.240 42.325 42.059 0.044 0.000 1.114 318 L HN 0.053 nan 8.230 nan 0.000 0.485 319 D N 1.572 122.003 120.400 0.052 0.000 2.255 319 D HA 0.042 4.673 4.640 -0.015 0.000 0.249 319 D C -0.245 176.084 176.300 0.048 0.000 1.078 319 D CA -0.213 53.815 54.000 0.047 0.000 0.896 319 D CB 1.278 42.108 40.800 0.051 0.000 1.194 319 D HN 0.395 nan 8.370 nan 0.000 0.429 320 D N 1.763 122.184 120.400 0.035 0.000 2.342 320 D HA 0.020 4.651 4.640 -0.015 0.000 0.260 320 D C -0.466 175.861 176.300 0.043 0.000 1.278 320 D CA -0.054 53.963 54.000 0.028 0.000 0.910 320 D CB 0.030 40.840 40.800 0.017 0.000 1.079 320 D HN 0.371 nan 8.370 nan 0.000 0.496 321 N N 1.684 120.420 118.700 0.060 0.000 2.902 321 N HA 0.198 4.929 4.740 -0.015 0.000 0.268 321 N C 0.577 176.143 175.510 0.093 0.000 1.450 321 N CA -0.822 52.278 53.050 0.084 0.000 0.819 321 N CB 0.830 39.386 38.487 0.114 0.000 1.540 321 N HN 0.094 nan 8.380 nan 0.000 0.545 322 R N -1.232 119.343 120.500 0.125 0.000 2.152 322 R HA 0.015 4.346 4.340 -0.015 0.000 0.232 322 R C 1.463 177.871 176.300 0.181 0.000 1.117 322 R CA 1.144 57.327 56.100 0.137 0.000 0.981 322 R CB -0.428 29.964 30.300 0.153 0.000 0.870 322 R HN 0.563 nan 8.270 nan 0.000 0.451 323 F N 0.871 120.864 119.950 0.073 0.000 2.084 323 F HA -0.204 4.315 4.527 -0.014 0.000 0.296 323 F C 2.354 178.069 175.800 -0.142 0.000 1.111 323 F CA 2.108 60.056 58.000 -0.087 0.000 1.224 323 F CB -0.867 38.052 39.000 -0.136 0.000 0.991 323 F HN 0.042 nan 8.300 nan 0.000 0.471 324 T N -1.356 113.051 114.554 -0.244 0.000 2.867 324 T HA -0.139 4.202 4.350 -0.015 0.000 0.268 324 T C 2.141 176.676 174.700 -0.276 0.000 1.057 324 T CA 1.302 63.190 62.100 -0.353 0.000 1.136 324 T CB -0.599 68.221 68.868 -0.081 0.000 0.874 324 T HN 0.345 nan 8.240 nan 0.000 0.466 325 R N 0.915 121.326 120.500 -0.148 0.000 2.090 325 R HA -0.021 4.310 4.340 -0.015 0.000 0.228 325 R C 2.190 178.415 176.300 -0.125 0.000 1.110 325 R CA 1.508 57.545 56.100 -0.105 0.000 0.973 325 R CB -0.295 29.982 30.300 -0.038 0.000 0.869 325 R HN 0.399 nan 8.270 nan 0.000 0.440 326 D N 0.358 120.677 120.400 -0.135 0.000 2.144 326 D HA -0.103 4.528 4.640 -0.015 0.000 0.199 326 D C 1.584 177.758 176.300 -0.210 0.000 0.984 326 D CA 1.415 55.348 54.000 -0.111 0.000 0.834 326 D CB -0.046 40.755 40.800 0.002 0.000 0.955 326 D HN 0.236 nan 8.370 nan 0.000 0.465 327 A N -0.463 122.120 122.820 -0.396 0.000 2.072 327 A HA 0.371 4.682 4.320 -0.015 0.000 0.216 327 A C 1.775 179.178 177.584 -0.302 0.000 1.156 327 A CA 1.203 52.990 52.037 -0.416 0.000 0.701 327 A CB -0.246 18.346 19.000 -0.680 0.000 0.816 327 A HN 0.264 nan 8.150 nan 0.000 0.458 328 G N -0.668 107.979 108.800 -0.255 0.000 2.182 328 G HA2 -0.211 3.740 3.960 -0.015 0.000 0.248 328 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.248 328 G C 0.006 174.792 174.900 -0.190 0.000 1.042 328 G CA 0.277 45.265 45.100 -0.187 0.000 0.775 328 G HN 0.468 nan 8.290 nan 0.000 0.501 329 I N 0.338 120.776 120.570 -0.220 0.000 2.428 329 I HA 0.170 4.331 4.170 -0.015 0.000 0.289 329 I C 0.751 176.791 176.117 -0.128 0.000 1.019 329 I CA -0.852 60.339 61.300 -0.181 0.000 1.351 329 I CB 0.984 38.868 38.000 -0.194 0.000 1.412 329 I HN 0.195 nan 8.210 nan 0.000 0.513 330 N N 3.525 122.157 118.700 -0.113 0.000 2.475 330 N HA 0.030 4.761 4.740 -0.015 0.000 0.267 330 N C 0.682 176.141 175.510 -0.085 0.000 1.169 330 N CA 0.023 53.015 53.050 -0.096 0.000 0.947 330 N CB 0.809 39.231 38.487 -0.108 0.000 1.061 330 N HN 0.693 nan 8.380 nan 0.000 0.466 331 T N -1.290 113.227 114.554 -0.061 0.000 3.054 331 T HA 0.216 4.557 4.350 -0.015 0.000 0.255 331 T C -0.046 174.629 174.700 -0.041 0.000 1.035 331 T CA -0.274 61.801 62.100 -0.040 0.000 0.941 331 T CB -0.015 68.844 68.868 -0.015 0.000 1.026 331 T HN 0.335 nan 8.240 nan 0.000 0.533 332 D N 2.250 122.618 120.400 -0.054 0.000 2.277 332 D HA 0.311 4.943 4.640 -0.015 0.000 0.250 332 D C -0.590 175.666 176.300 -0.074 0.000 1.032 332 D CA -0.433 53.544 54.000 -0.039 0.000 0.947 332 D CB 1.315 42.105 40.800 -0.016 0.000 1.159 332 D HN 0.217 nan 8.370 nan 0.000 0.460 333 D N 0.613 120.994 120.400 -0.031 0.000 2.362 333 D HA 0.334 4.965 4.640 -0.015 0.000 0.242 333 D C 0.185 176.473 176.300 -0.020 0.000 1.132 333 D CA 0.196 54.178 54.000 -0.029 0.000 0.907 333 D CB 1.215 42.086 40.800 0.117 0.000 1.195 333 D HN 0.227 nan 8.370 nan 0.000 0.429 334 I N 0.293 120.813 120.570 -0.083 0.000 2.619 334 I HA 0.258 4.419 4.170 -0.015 0.000 0.292 334 I C -0.697 175.520 176.117 0.166 0.000 1.100 334 I CA -1.077 60.193 61.300 -0.050 0.000 1.043 334 I CB 2.317 40.111 38.000 -0.343 0.000 1.239 334 I HN -0.111 nan 8.210 nan 0.000 0.420 335 V N 4.379 124.464 119.914 0.284 0.000 2.409 335 V HA 0.670 4.781 4.120 -0.015 0.000 0.291 335 V C 0.149 176.478 176.094 0.392 0.000 1.020 335 V CA -0.455 62.069 62.300 0.374 0.000 0.848 335 V CB 1.649 33.587 31.823 0.193 0.000 0.990 335 V HN 0.842 nan 8.190 nan 0.000 0.430 336 A N 5.537 128.559 122.820 0.336 0.000 2.288 336 A HA 0.838 5.149 4.320 -0.015 0.000 0.320 336 A C -1.033 176.732 177.584 0.301 0.000 1.217 336 A CA -0.445 51.706 52.037 0.191 0.000 0.840 336 A CB 0.934 19.822 19.000 -0.187 0.000 1.179 336 A HN 0.753 nan 8.150 nan 0.000 0.504 337 L N 2.806 124.206 121.223 0.296 0.000 2.313 337 L HA 0.751 5.082 4.340 -0.015 0.000 0.283 337 L C 0.362 177.179 176.870 -0.088 0.000 1.013 337 L CA 0.251 55.185 54.840 0.157 0.000 0.816 337 L CB 1.711 43.958 42.059 0.313 0.000 1.236 337 L HN 0.754 nan 8.230 nan 0.000 0.419 338 G N 4.339 112.803 108.800 -0.560 0.000 2.482 338 G HA2 0.623 4.574 3.960 -0.015 0.000 0.317 338 G HA3 0.623 4.574 3.960 -0.015 0.000 0.317 338 G C -2.141 172.455 174.900 -0.506 0.000 1.241 338 G CA -0.478 44.100 45.100 -0.869 0.000 0.967 338 G HN 0.521 nan 8.290 nan 0.000 0.482 339 L N 2.270 123.348 121.223 -0.242 0.000 2.446 339 L HA 0.667 4.998 4.340 -0.015 0.000 0.268 339 L C -1.058 175.803 176.870 -0.015 0.000 0.975 339 L CA -0.610 54.187 54.840 -0.071 0.000 0.848 339 L CB 2.026 44.071 42.059 -0.024 0.000 1.225 339 L HN 0.340 nan 8.230 nan 0.000 0.410 340 V N 4.934 124.883 119.914 0.059 0.000 2.540 340 V HA 0.437 4.548 4.120 -0.015 0.000 0.302 340 V C -1.133 175.057 176.094 0.161 0.000 1.035 340 V CA -0.722 61.632 62.300 0.090 0.000 0.873 340 V CB 1.673 33.563 31.823 0.113 0.000 0.992 340 V HN 0.646 nan 8.190 nan 0.000 0.428 341 Y N 4.035 124.365 120.300 0.049 0.000 2.377 341 Y HA 0.688 5.230 4.550 -0.015 0.000 0.339 341 Y C -0.078 175.899 175.900 0.128 0.000 1.011 341 Y CA -0.223 57.929 58.100 0.087 0.000 1.093 341 Y CB 1.626 40.127 38.460 0.068 0.000 1.201 341 Y HN 0.697 nan 8.280 nan 0.000 0.455 342 Q N 5.438 124.842 119.800 -0.660 0.000 2.484 342 Q HA 0.610 4.942 4.340 -0.015 0.000 0.285 342 Q C -1.645 174.083 176.000 -0.454 0.000 1.097 342 Q CA -0.988 54.583 55.803 -0.387 0.000 0.802 342 Q CB 3.096 31.721 28.738 -0.188 0.000 1.444 342 Q HN 0.698 nan 8.270 nan 0.000 0.429 343 F N 0.000 119.812 119.950 -0.229 0.000 2.286 343 F HA 0.000 4.518 4.527 -0.014 0.000 0.279 343 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 343 F CB 0.000 39.023 39.000 0.038 0.000 1.145 343 F HN 0.000 nan 8.300 nan 0.000 0.574