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 1uxj_1_C DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAX XXXXXXXEDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVKDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 K N 1.828 122.233 120.400 0.008 0.000 2.336 3 K HA 0.140 4.460 4.320 0.000 0.000 0.262 3 K C -0.336 176.270 176.600 0.009 0.000 0.992 3 K CA 0.166 56.459 56.287 0.009 0.000 0.927 3 K CB 0.539 33.044 32.500 0.007 0.000 0.956 3 K HN 0.429 nan 8.250 nan 0.000 0.495 4 K N 1.900 122.308 120.400 0.013 0.000 2.471 4 K HA 0.400 4.720 4.320 0.000 0.000 0.252 4 K C -1.093 175.516 176.600 0.016 0.000 0.938 4 K CA -0.415 55.880 56.287 0.013 0.000 0.796 4 K CB 0.858 33.369 32.500 0.019 0.000 1.161 4 K HN 0.449 nan 8.250 nan 0.000 0.425 5 I N 2.569 123.145 120.570 0.009 0.000 2.418 5 I HA 0.239 4.409 4.170 0.000 0.000 0.287 5 I C -0.566 175.555 176.117 0.007 0.000 1.008 5 I CA -0.691 60.615 61.300 0.011 0.000 1.104 5 I CB 2.185 40.188 38.000 0.006 0.000 1.264 5 I HN 0.457 nan 8.210 nan 0.000 0.438 6 S N 6.788 122.495 115.700 0.011 0.000 2.437 6 S HA 0.618 5.088 4.470 0.000 0.000 0.305 6 S C -0.286 174.312 174.600 -0.004 0.000 1.109 6 S CA -0.483 57.716 58.200 -0.001 0.000 1.099 6 S CB 1.111 64.314 63.200 0.005 0.000 1.004 6 S HN 0.352 nan 8.310 nan 0.000 0.475 7 I N 4.225 124.785 120.570 -0.017 0.000 2.354 7 I HA 0.323 4.493 4.170 0.000 0.000 0.286 7 I C -0.734 175.361 176.117 -0.037 0.000 1.007 7 I CA -0.620 60.672 61.300 -0.014 0.000 1.167 7 I CB 0.972 38.968 38.000 -0.006 0.000 1.320 7 I HN 0.378 nan 8.210 nan 0.000 0.458 8 I N 5.730 126.284 120.570 -0.026 0.000 2.301 8 I HA 0.426 4.596 4.170 0.000 0.000 0.292 8 I C 0.785 176.888 176.117 -0.023 0.000 1.046 8 I CA -0.341 60.935 61.300 -0.038 0.000 1.282 8 I CB 0.059 38.071 38.000 0.020 0.000 1.409 8 I HN 0.843 nan 8.210 nan 0.000 0.484 9 G N 4.923 113.696 108.800 -0.045 0.000 3.017 9 G HA2 0.117 4.078 3.960 0.000 0.000 0.680 9 G HA3 0.117 4.078 3.960 0.000 0.000 0.680 9 G C -0.037 174.835 174.900 -0.046 0.000 1.179 9 G CA -0.371 44.709 45.100 -0.034 0.000 1.142 9 G HN 0.953 nan 8.290 nan 0.000 0.489 10 A N 1.538 124.318 122.820 -0.068 0.000 3.163 10 A HA 0.750 5.070 4.320 0.000 0.000 0.283 10 A C 1.434 178.940 177.584 -0.129 0.000 1.412 10 A CA 1.132 53.118 52.037 -0.085 0.000 1.053 10 A CB -0.254 18.694 19.000 -0.087 0.000 1.082 10 A HN 1.905 nan 8.150 nan 0.000 0.639 11 G N -0.939 107.788 108.800 -0.120 0.000 2.630 11 G HA2 0.426 4.386 3.960 0.000 0.000 0.223 11 G HA3 0.426 4.386 3.960 0.000 0.000 0.223 11 G C 0.590 175.340 174.900 -0.250 0.000 1.434 11 G CA -0.440 44.542 45.100 -0.196 0.000 1.057 11 G HN 0.175 nan 8.290 nan 0.000 0.570 12 F N -0.606 119.207 119.950 -0.228 0.000 2.069 12 F HA -0.124 4.403 4.527 0.000 0.000 0.298 12 F C 2.982 178.655 175.800 -0.211 0.000 1.113 12 F CA 1.474 59.227 58.000 -0.412 0.000 1.214 12 F CB -0.657 37.928 39.000 -0.692 0.000 0.978 12 F HN 0.011 nan 8.300 nan 0.000 0.474 13 V N -0.302 119.683 119.914 0.118 0.000 2.307 13 V HA -0.205 3.915 4.120 0.000 0.000 0.245 13 V C 2.655 178.804 176.094 0.091 0.000 1.045 13 V CA 1.939 64.321 62.300 0.137 0.000 1.024 13 V CB -1.558 30.337 31.823 0.120 0.000 0.651 13 V HN 0.482 nan 8.190 nan 0.000 0.449 14 G N 0.526 109.349 108.800 0.038 0.000 2.446 14 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 14 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 14 G C 1.891 176.801 174.900 0.015 0.000 1.168 14 G CA 1.505 46.617 45.100 0.020 0.000 0.771 14 G HN 0.637 nan 8.290 nan 0.000 0.551 15 S N 0.018 115.702 115.700 -0.026 0.000 2.383 15 S HA -0.107 4.363 4.470 0.000 0.000 0.227 15 S C 2.229 176.850 174.600 0.036 0.000 1.026 15 S CA 2.028 60.212 58.200 -0.027 0.000 0.981 15 S CB -0.787 62.353 63.200 -0.100 0.000 0.818 15 S HN 0.272 nan 8.310 nan 0.000 0.472 16 T N 2.022 116.613 114.554 0.063 0.000 2.867 16 T HA -0.033 4.317 4.350 0.000 0.000 0.268 16 T C 1.917 176.709 174.700 0.154 0.000 1.057 16 T CA 1.735 63.892 62.100 0.095 0.000 1.136 16 T CB -0.832 68.129 68.868 0.156 0.000 0.874 16 T HN 0.553 nan 8.240 nan 0.000 0.466 17 T N 1.990 116.664 114.554 0.200 0.000 2.821 17 T HA 0.013 4.363 4.350 0.000 0.000 0.267 17 T C 2.419 177.226 174.700 0.178 0.000 1.046 17 T CA 1.059 63.306 62.100 0.245 0.000 1.139 17 T CB -0.452 68.507 68.868 0.153 0.000 0.871 17 T HN 0.432 nan 8.240 nan 0.000 0.454 18 A N 0.760 123.642 122.820 0.103 0.000 1.933 18 A HA -0.155 4.165 4.320 0.000 0.000 0.218 18 A C 1.972 179.593 177.584 0.061 0.000 1.175 18 A CA 2.000 54.069 52.037 0.053 0.000 0.628 18 A CB -0.936 18.075 19.000 0.018 0.000 0.814 18 A HN 0.757 nan 8.150 nan 0.000 0.444 19 H N -2.371 116.664 119.070 -0.059 0.000 2.293 19 H HA -0.228 4.328 4.556 0.000 0.000 0.300 19 H C 2.051 177.299 175.328 -0.133 0.000 1.082 19 H CA 1.785 57.748 56.048 -0.142 0.000 1.308 19 H CB -0.202 29.425 29.762 -0.224 0.000 1.375 19 H HN 0.681 nan 8.280 nan 0.000 0.495 20 W N 0.810 122.181 121.300 0.118 0.000 2.338 20 W HA -0.175 4.485 4.660 0.000 0.000 0.304 20 W C 2.482 178.983 176.519 -0.030 0.000 1.212 20 W CA 0.690 58.043 57.345 0.014 0.000 1.264 20 W CB -0.170 29.284 29.460 -0.011 0.000 1.142 20 W HN 0.221 nan 8.180 nan 0.000 0.512 21 L N -0.271 121.067 121.223 0.192 0.000 2.056 21 L HA -0.168 4.172 4.340 0.000 0.000 0.207 21 L C 2.689 179.497 176.870 -0.104 0.000 1.078 21 L CA 1.121 55.987 54.840 0.044 0.000 0.749 21 L CB -1.252 40.825 42.059 0.029 0.000 0.901 21 L HN -0.000 nan 8.230 nan 0.000 0.433 22 A N 0.269 122.959 122.820 -0.216 0.000 1.908 22 A HA -0.222 4.098 4.320 0.000 0.000 0.218 22 A C 2.489 179.502 177.584 -0.952 0.000 1.181 22 A CA 1.877 53.559 52.037 -0.591 0.000 0.627 22 A CB -0.720 17.878 19.000 -0.671 0.000 0.818 22 A HN 0.410 nan 8.150 nan 0.000 0.445 23 A N -0.527 121.935 122.820 -0.598 0.000 2.067 23 A HA -0.097 4.223 4.320 0.000 0.000 0.219 23 A C 1.997 179.509 177.584 -0.120 0.000 1.158 23 A CA 1.604 53.438 52.037 -0.338 0.000 0.661 23 A CB -0.335 18.674 19.000 0.015 0.000 0.801 23 A HN 0.579 nan 8.150 nan 0.000 0.452 24 K N -1.067 119.277 120.400 -0.093 0.000 2.365 24 K HA 0.032 4.352 4.320 0.000 0.000 0.197 24 K C 0.218 176.796 176.600 -0.037 0.000 1.042 24 K CA 0.511 56.783 56.287 -0.025 0.000 0.987 24 K CB 0.123 32.623 32.500 -0.001 0.000 0.779 24 K HN 0.553 nan 8.250 nan 0.000 0.484 25 E N 0.665 120.808 120.200 -0.095 0.000 2.320 25 E HA -0.210 4.141 4.350 0.000 0.000 0.234 25 E C 0.143 176.730 176.600 -0.022 0.000 1.183 25 E CA -0.153 56.220 56.400 -0.045 0.000 0.713 25 E CB -1.171 28.547 29.700 0.029 0.000 1.226 25 E HN 0.324 nan 8.360 nan 0.000 0.382 26 L N -0.926 120.277 121.223 -0.034 0.000 2.375 26 L HA 0.298 4.638 4.340 0.000 0.000 0.215 26 L C 1.312 178.174 176.870 -0.012 0.000 1.108 26 L CA 0.754 55.584 54.840 -0.016 0.000 0.830 26 L CB 0.409 42.460 42.059 -0.014 0.000 0.959 26 L HN 0.427 nan 8.230 nan 0.000 0.457 27 G N -1.306 107.481 108.800 -0.022 0.000 2.341 27 G HA2 0.028 3.988 3.960 0.000 0.000 0.293 27 G HA3 0.028 3.988 3.960 0.000 0.000 0.293 27 G C -1.881 173.003 174.900 -0.027 0.000 1.298 27 G CA -0.905 44.186 45.100 -0.015 0.000 0.868 27 G HN -0.168 nan 8.290 nan 0.000 0.540 28 D N -0.186 120.204 120.400 -0.017 0.000 2.399 28 D HA 0.449 5.089 4.640 0.000 0.000 0.241 28 D C 0.203 176.490 176.300 -0.023 0.000 1.133 28 D CA 0.705 54.691 54.000 -0.022 0.000 0.890 28 D CB 1.363 42.162 40.800 -0.003 0.000 1.201 28 D HN 0.390 nan 8.370 nan 0.000 0.432 29 I N 0.965 121.517 120.570 -0.031 0.000 2.466 29 I HA 0.187 4.357 4.170 0.000 0.000 0.289 29 I C -0.618 175.491 176.117 -0.013 0.000 1.026 29 I CA -0.907 60.379 61.300 -0.024 0.000 1.078 29 I CB 2.171 40.149 38.000 -0.037 0.000 1.249 29 I HN -0.091 nan 8.210 nan 0.000 0.429 30 V N 7.257 127.164 119.914 -0.012 0.000 2.357 30 V HA 0.403 4.523 4.120 0.000 0.000 0.284 30 V C -0.104 175.970 176.094 -0.032 0.000 1.018 30 V CA -0.498 61.792 62.300 -0.017 0.000 0.841 30 V CB 1.804 33.616 31.823 -0.019 0.000 0.991 30 V HN 0.486 nan 8.190 nan 0.000 0.437 31 L N 5.980 127.182 121.223 -0.036 0.000 2.265 31 L HA 0.586 4.926 4.340 0.000 0.000 0.289 31 L C -0.466 176.355 176.870 -0.082 0.000 1.033 31 L CA -0.213 54.597 54.840 -0.050 0.000 0.814 31 L CB 1.453 43.489 42.059 -0.039 0.000 1.203 31 L HN 0.527 nan 8.230 nan 0.000 0.423 32 L N 4.109 125.262 121.223 -0.116 0.000 2.346 32 L HA 0.657 4.997 4.340 0.000 0.000 0.274 32 L C -1.164 175.610 176.870 -0.160 0.000 1.007 32 L CA -0.190 54.542 54.840 -0.181 0.000 0.818 32 L CB 1.884 43.749 42.059 -0.323 0.000 1.284 32 L HN 0.560 nan 8.230 nan 0.000 0.424 33 D N 2.249 122.559 120.400 -0.150 0.000 2.599 33 D HA 0.247 4.887 4.640 0.000 0.000 0.252 33 D C 0.486 176.739 176.300 -0.079 0.000 1.232 33 D CA -0.387 53.553 54.000 -0.100 0.000 0.819 33 D CB 2.007 42.759 40.800 -0.079 0.000 1.401 33 D HN 0.617 nan 8.370 nan 0.000 0.429 34 I N -0.980 119.569 120.570 -0.036 0.000 3.059 34 I HA 0.159 4.329 4.170 0.000 0.000 0.270 34 I C 0.445 176.553 176.117 -0.015 0.000 1.238 34 I CA 0.063 61.360 61.300 -0.006 0.000 1.478 34 I CB 0.106 38.120 38.000 0.024 0.000 1.097 34 I HN -0.082 nan 8.210 nan 0.000 0.455 35 V N 3.120 123.016 119.914 -0.029 0.000 2.461 35 V HA 0.154 4.274 4.120 0.000 0.000 0.275 35 V C 0.374 176.447 176.094 -0.036 0.000 1.047 35 V CA -0.391 61.890 62.300 -0.031 0.000 0.955 35 V CB 0.756 32.555 31.823 -0.039 0.000 0.988 35 V HN 0.284 nan 8.190 nan 0.000 0.471 36 E N 2.975 123.158 120.200 -0.029 0.000 2.373 36 E HA 0.399 4.749 4.350 0.000 0.000 0.267 36 E C 1.259 177.839 176.600 -0.034 0.000 1.032 36 E CA 0.837 57.220 56.400 -0.029 0.000 0.889 36 E CB 0.864 30.551 29.700 -0.021 0.000 0.984 36 E HN 0.970 nan 8.360 nan 0.000 0.425 37 G N 1.689 110.468 108.800 -0.036 0.000 2.498 37 G HA2 -0.374 3.587 3.960 0.000 0.000 0.229 37 G HA3 -0.374 3.587 3.960 0.000 0.000 0.229 37 G C 1.140 176.012 174.900 -0.047 0.000 1.156 37 G CA 0.275 45.353 45.100 -0.037 0.000 0.680 37 G HN 0.434 nan 8.290 nan 0.000 0.512 38 V N 3.544 123.424 119.914 -0.056 0.000 2.231 38 V HA -0.156 3.964 4.120 0.000 0.000 0.248 38 V C 1.023 177.074 176.094 -0.073 0.000 1.054 38 V CA 3.149 65.405 62.300 -0.073 0.000 1.015 38 V CB -1.308 30.464 31.823 -0.085 0.000 0.638 38 V HN 0.558 nan 8.190 nan 0.000 0.444 39 P HA -0.163 nan 4.420 nan 0.000 0.217 39 P C 1.423 178.698 177.300 -0.042 0.000 1.151 39 P CA 1.390 64.453 63.100 -0.062 0.000 0.828 39 P CB 0.003 31.662 31.700 -0.068 0.000 0.788 40 Q N 0.154 119.931 119.800 -0.038 0.000 2.084 40 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 40 Q C 2.565 178.552 176.000 -0.021 0.000 0.978 40 Q CA 2.142 57.931 55.803 -0.024 0.000 0.844 40 Q CB -1.475 27.247 28.738 -0.026 0.000 0.898 40 Q HN 0.305 nan 8.270 nan 0.000 0.426 41 G N 0.622 109.403 108.800 -0.033 0.000 2.404 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 41 G C 1.194 176.077 174.900 -0.029 0.000 1.174 41 G CA 0.597 45.677 45.100 -0.032 0.000 0.780 41 G HN 0.229 nan 8.290 nan 0.000 0.537 42 K N 0.619 120.994 120.400 -0.041 0.000 2.097 42 K HA 0.104 4.424 4.320 0.000 0.000 0.205 42 K C 2.916 179.511 176.600 -0.010 0.000 1.050 42 K CA 0.907 57.169 56.287 -0.041 0.000 0.938 42 K CB -0.177 32.281 32.500 -0.070 0.000 0.718 42 K HN 0.256 nan 8.250 nan 0.000 0.442 43 A N 1.443 124.265 122.820 0.003 0.000 1.902 43 A HA -0.149 4.171 4.320 0.000 0.000 0.217 43 A C 2.100 179.744 177.584 0.099 0.000 1.181 43 A CA 1.146 53.209 52.037 0.044 0.000 0.623 43 A CB -0.483 18.542 19.000 0.043 0.000 0.818 43 A HN 0.219 nan 8.150 nan 0.000 0.443 44 L N 0.166 121.428 121.223 0.065 0.000 2.093 44 L HA -0.119 4.221 4.340 0.000 0.000 0.208 44 L C 1.947 178.854 176.870 0.062 0.000 1.085 44 L CA 2.606 57.483 54.840 0.061 0.000 0.755 44 L CB -0.644 41.413 42.059 -0.004 0.000 0.904 44 L HN 0.461 nan 8.230 nan 0.000 0.435 45 D N -0.673 119.746 120.400 0.030 0.000 2.092 45 D HA -0.235 4.405 4.640 0.000 0.000 0.193 45 D C 2.163 178.484 176.300 0.036 0.000 0.994 45 D CA 1.619 55.629 54.000 0.015 0.000 0.828 45 D CB -0.216 40.580 40.800 -0.007 0.000 0.963 45 D HN 0.284 nan 8.370 nan 0.000 0.450 46 L N -0.219 121.030 121.223 0.043 0.000 2.083 46 L HA -0.143 4.197 4.340 0.000 0.000 0.209 46 L C 2.171 179.137 176.870 0.160 0.000 1.083 46 L CA 1.530 56.401 54.840 0.051 0.000 0.752 46 L CB -1.089 40.978 42.059 0.014 0.000 0.899 46 L HN 0.105 nan 8.230 nan 0.000 0.433 47 Y N 0.972 121.296 120.300 0.040 0.000 2.181 47 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 47 Y C 2.385 178.273 175.900 -0.020 0.000 1.146 47 Y CA 1.940 60.068 58.100 0.047 0.000 1.164 47 Y CB -0.278 38.197 38.460 0.024 0.000 0.982 47 Y HN 0.419 nan 8.280 nan 0.000 0.515 48 E N -0.846 119.464 120.200 0.183 0.000 2.409 48 E HA -0.073 4.278 4.350 0.000 0.000 0.198 48 E C 1.931 178.530 176.600 -0.001 0.000 1.024 48 E CA 0.543 56.976 56.400 0.054 0.000 0.861 48 E CB -0.110 29.592 29.700 0.002 0.000 0.788 48 E HN 0.476 nan 8.360 nan 0.000 0.521 49 A N 1.085 123.899 122.820 -0.011 0.000 2.178 49 A HA -0.040 4.280 4.320 0.000 0.000 0.211 49 A C 2.209 179.626 177.584 -0.278 0.000 1.157 49 A CA 0.688 52.675 52.037 -0.085 0.000 0.780 49 A CB -0.172 18.805 19.000 -0.038 0.000 0.828 49 A HN 0.267 nan 8.150 nan 0.000 0.476 50 S N 0.914 116.371 115.700 -0.406 0.000 2.383 50 S HA -0.092 4.378 4.470 0.000 0.000 0.229 50 S C -0.450 173.804 174.600 -0.578 0.000 1.030 50 S CA 1.583 59.199 58.200 -0.974 0.000 1.002 50 S CB -1.579 61.207 63.200 -0.690 0.000 0.829 50 S HN 0.406 nan 8.310 nan 0.000 0.467 51 P HA 0.116 nan 4.420 nan 0.000 0.221 51 P C 1.305 178.510 177.300 -0.157 0.000 1.150 51 P CA 0.757 63.756 63.100 -0.169 0.000 0.800 51 P CB -0.121 31.525 31.700 -0.091 0.000 0.787 52 I N -0.614 119.857 120.570 -0.166 0.000 2.233 52 I HA -0.142 4.028 4.170 0.000 0.000 0.243 52 I C 2.083 178.135 176.117 -0.109 0.000 1.093 52 I CA 1.261 62.496 61.300 -0.109 0.000 1.380 52 I CB -0.490 37.462 38.000 -0.079 0.000 1.067 52 I HN -0.114 nan 8.210 nan 0.000 0.413 53 E N 0.696 120.785 120.200 -0.185 0.000 2.358 53 E HA -0.007 4.343 4.350 0.000 0.000 0.195 53 E C 1.596 178.149 176.600 -0.079 0.000 1.010 53 E CA 0.851 57.199 56.400 -0.087 0.000 0.856 53 E CB 0.001 29.718 29.700 0.029 0.000 0.795 53 E HN 0.556 nan 8.360 nan 0.000 0.504 54 G N 1.775 110.449 108.800 -0.211 0.000 2.136 54 G HA2 -0.270 3.691 3.960 0.000 0.000 0.242 54 G HA3 -0.270 3.691 3.960 0.000 0.000 0.242 54 G C 0.025 174.904 174.900 -0.035 0.000 0.989 54 G CA 0.450 45.487 45.100 -0.105 0.000 0.682 54 G HN 0.260 nan 8.290 nan 0.000 0.522 55 F N -0.173 119.776 119.950 -0.003 0.000 2.450 55 F HA 0.761 5.288 4.527 0.000 0.000 0.332 55 F C -0.350 175.430 175.800 -0.033 0.000 1.093 55 F CA -2.855 55.138 58.000 -0.013 0.000 1.003 55 F CB 1.339 40.331 39.000 -0.014 0.000 1.151 55 F HN -0.079 nan 8.300 nan 0.000 0.474 56 D N 3.574 124.108 120.400 0.223 0.000 2.467 56 D HA 0.398 5.038 4.640 0.000 0.000 0.220 56 D C -0.978 175.390 176.300 0.112 0.000 1.103 56 D CA 0.165 54.235 54.000 0.116 0.000 0.886 56 D CB 1.727 42.567 40.800 0.066 0.000 1.025 56 D HN 0.386 nan 8.370 nan 0.000 0.514 57 V N 2.835 122.801 119.914 0.086 0.000 2.623 57 V HA 0.289 4.409 4.120 0.000 0.000 0.304 57 V C 0.272 176.171 176.094 -0.325 0.000 1.054 57 V CA -0.874 61.394 62.300 -0.053 0.000 0.882 57 V CB 2.766 34.562 31.823 -0.045 0.000 1.002 57 V HN 0.284 nan 8.190 nan 0.000 0.424 58 R N 3.040 123.400 120.500 -0.233 0.000 2.210 58 R HA 0.556 4.896 4.340 0.000 0.000 0.338 58 R C -1.179 175.010 176.300 -0.185 0.000 1.062 58 R CA -0.154 55.793 56.100 -0.255 0.000 0.902 58 R CB 1.061 31.360 30.300 -0.002 0.000 1.050 58 R HN 0.568 nan 8.270 nan 0.000 0.461 59 V N 4.090 123.857 119.914 -0.245 0.000 2.350 59 V HA 0.308 4.429 4.120 0.000 0.000 0.285 59 V C 0.136 176.321 176.094 0.152 0.000 1.014 59 V CA -0.727 61.556 62.300 -0.027 0.000 0.831 59 V CB 1.451 33.254 31.823 -0.034 0.000 1.000 59 V HN 0.861 nan 8.190 nan 0.000 0.433 60 T N 1.365 115.972 114.554 0.088 0.000 2.893 60 T HA 0.830 5.180 4.350 0.000 0.000 0.291 60 T C 0.031 174.748 174.700 0.029 0.000 1.028 60 T CA -0.529 61.621 62.100 0.084 0.000 0.995 60 T CB 2.074 70.986 68.868 0.074 0.000 1.051 60 T HN 0.836 nan 8.240 nan 0.000 0.470 61 G N -0.102 108.706 108.800 0.015 0.000 2.417 61 G HA2 0.662 4.622 3.960 0.000 0.000 0.334 61 G HA3 0.662 4.622 3.960 0.000 0.000 0.334 61 G C -0.888 173.994 174.900 -0.030 0.000 1.150 61 G CA -0.692 44.398 45.100 -0.017 0.000 0.923 61 G HN 0.956 nan 8.290 nan 0.000 0.485 62 T N -1.212 113.308 114.554 -0.056 0.000 2.749 62 T HA 0.372 4.722 4.350 0.000 0.000 0.310 62 T C -0.275 174.369 174.700 -0.094 0.000 1.496 62 T CA -0.653 61.408 62.100 -0.064 0.000 1.006 62 T CB 1.222 70.052 68.868 -0.065 0.000 1.457 62 T HN 0.446 nan 8.240 nan 0.000 0.497 63 N N 0.934 119.586 118.700 -0.080 0.000 2.159 63 N HA 0.243 4.983 4.740 0.000 0.000 0.217 63 N C -0.572 174.894 175.510 -0.074 0.000 1.223 63 N CA -0.352 52.647 53.050 -0.084 0.000 0.896 63 N CB 0.525 38.988 38.487 -0.040 0.000 1.064 63 N HN 0.288 nan 8.380 nan 0.000 0.518 64 N N 0.427 119.083 118.700 -0.073 0.000 2.446 64 N HA 0.115 4.856 4.740 0.000 0.000 0.265 64 N C -0.028 175.462 175.510 -0.034 0.000 0.975 64 N CA -0.266 52.777 53.050 -0.011 0.000 0.928 64 N CB 0.673 39.167 38.487 0.011 0.000 1.160 64 N HN 0.064 nan 8.380 nan 0.000 0.495 65 Y N 2.105 122.405 120.300 -0.000 0.000 2.384 65 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 65 Y C 2.197 178.100 175.900 0.005 0.000 1.152 65 Y CA 1.504 59.604 58.100 0.001 0.000 1.258 65 Y CB 0.026 38.485 38.460 -0.002 0.000 0.979 65 Y HN 0.741 nan 8.280 nan 0.000 0.549 66 A N -0.236 122.666 122.820 0.137 0.000 2.019 66 A HA -0.180 4.141 4.320 0.000 0.000 0.219 66 A C 1.732 179.348 177.584 0.054 0.000 1.164 66 A CA 1.839 53.927 52.037 0.085 0.000 0.644 66 A CB -0.439 18.597 19.000 0.061 0.000 0.805 66 A HN 0.341 nan 8.150 nan 0.000 0.449 67 D N -0.575 119.843 120.400 0.029 0.000 2.363 67 D HA -0.058 4.582 4.640 0.000 0.000 0.220 67 D C 1.731 178.037 176.300 0.011 0.000 0.994 67 D CA 1.546 55.552 54.000 0.011 0.000 0.890 67 D CB -0.130 40.664 40.800 -0.010 0.000 0.906 67 D HN 0.659 nan 8.370 nan 0.000 0.530 68 T N -2.378 112.191 114.554 0.025 0.000 3.086 68 T HA 0.375 4.725 4.350 0.000 0.000 0.250 68 T C 0.979 175.713 174.700 0.057 0.000 1.074 68 T CA -0.262 61.858 62.100 0.033 0.000 0.988 68 T CB 0.235 69.128 68.868 0.041 0.000 0.988 68 T HN 0.033 nan 8.240 nan 0.000 0.530 69 A N 2.370 125.226 122.820 0.060 0.000 2.561 69 A HA 0.295 4.615 4.320 0.000 0.000 0.234 69 A C 0.917 178.532 177.584 0.051 0.000 1.055 69 A CA 0.008 52.082 52.037 0.061 0.000 0.756 69 A CB -0.507 18.524 19.000 0.052 0.000 0.986 69 A HN 0.590 nan 8.150 nan 0.000 0.505 70 N N 0.086 118.818 118.700 0.055 0.000 2.754 70 N HA -0.138 4.602 4.740 0.000 0.000 0.248 70 N C -0.262 175.275 175.510 0.045 0.000 1.093 70 N CA 1.233 54.310 53.050 0.045 0.000 0.699 70 N CB -1.605 36.901 38.487 0.032 0.000 1.016 70 N HN 0.598 nan 8.380 nan 0.000 0.552 71 S N 0.192 115.926 115.700 0.057 0.000 2.580 71 S HA 0.148 4.619 4.470 0.000 0.000 0.274 71 S C 1.211 175.845 174.600 0.057 0.000 1.329 71 S CA -0.612 57.619 58.200 0.052 0.000 1.036 71 S CB 1.294 64.526 63.200 0.054 0.000 0.919 71 S HN 0.107 nan 8.310 nan 0.000 0.515 72 D N 0.624 121.051 120.400 0.044 0.000 2.213 72 D HA 0.068 4.708 4.640 0.000 0.000 0.205 72 D C 0.049 176.382 176.300 0.055 0.000 0.961 72 D CA 1.043 55.069 54.000 0.043 0.000 0.853 72 D CB 0.366 41.183 40.800 0.029 0.000 0.967 72 D HN 0.187 nan 8.370 nan 0.000 0.496 73 V N 1.332 121.276 119.914 0.050 0.000 2.808 73 V HA 0.362 4.483 4.120 0.000 0.000 0.308 73 V C -0.552 175.569 176.094 0.045 0.000 1.099 73 V CA -0.711 61.620 62.300 0.051 0.000 0.920 73 V CB 2.968 34.813 31.823 0.036 0.000 1.014 73 V HN -0.103 nan 8.190 nan 0.000 0.425 74 I N 3.996 124.592 120.570 0.043 0.000 2.382 74 I HA 0.490 4.661 4.170 0.000 0.000 0.286 74 I C -0.684 175.441 176.117 0.013 0.000 1.002 74 I CA -0.809 60.507 61.300 0.027 0.000 1.135 74 I CB 1.998 40.009 38.000 0.019 0.000 1.288 74 I HN 0.260 nan 8.210 nan 0.000 0.448 75 V N 7.354 127.276 119.914 0.013 0.000 2.394 75 V HA 0.339 4.460 4.120 0.000 0.000 0.282 75 V C -0.020 176.079 176.094 0.008 0.000 1.031 75 V CA -0.620 61.687 62.300 0.012 0.000 0.881 75 V CB 2.005 33.840 31.823 0.020 0.000 0.982 75 V HN 0.382 nan 8.190 nan 0.000 0.451 76 V N 4.653 124.569 119.914 0.004 0.000 2.334 76 V HA 0.442 4.562 4.120 0.000 0.000 0.281 76 V C 0.512 176.614 176.094 0.012 0.000 1.016 76 V CA -0.190 62.113 62.300 0.006 0.000 0.832 76 V CB 1.399 33.218 31.823 -0.007 0.000 0.999 76 V HN 1.031 nan 8.190 nan 0.000 0.439 77 T N -1.126 113.437 114.554 0.015 0.000 3.697 77 T HA 0.122 4.473 4.350 0.000 0.000 0.260 77 T C 0.793 175.502 174.700 0.014 0.000 0.998 77 T CA 0.241 62.353 62.100 0.021 0.000 1.128 77 T CB 0.301 69.186 68.868 0.028 0.000 1.082 77 T HN 0.609 nan 8.240 nan 0.000 0.541 78 S N -0.442 115.267 115.700 0.014 0.000 2.540 78 S HA 0.429 4.899 4.470 0.000 0.000 0.218 78 S C 1.338 175.947 174.600 0.015 0.000 0.977 78 S CA -0.220 57.988 58.200 0.013 0.000 0.918 78 S CB -0.096 63.118 63.200 0.024 0.000 0.806 78 S HN 0.766 nan 8.310 nan 0.000 0.496 79 G N 1.263 110.073 108.800 0.016 0.000 2.614 79 G HA2 0.512 4.472 3.960 0.000 0.000 0.239 79 G HA3 0.512 4.472 3.960 0.000 0.000 0.239 79 G C 0.148 175.058 174.900 0.016 0.000 1.240 79 G CA -0.058 45.051 45.100 0.015 0.000 0.842 79 G HN 0.658 nan 8.290 nan 0.000 0.584 90 D N 1.419 121.822 120.400 0.006 0.000 2.178 90 D HA -0.128 4.512 4.640 0.000 0.000 0.201 90 D C 1.984 178.287 176.300 0.006 0.000 0.980 90 D CA 0.936 54.940 54.000 0.006 0.000 0.842 90 D CB 0.118 40.920 40.800 0.005 0.000 0.948 90 D HN 0.209 nan 8.370 nan 0.000 0.472 91 L N 1.105 122.332 121.223 0.007 0.000 2.017 91 L HA -0.114 4.226 4.340 0.000 0.000 0.208 91 L C 2.226 179.101 176.870 0.009 0.000 1.073 91 L CA 1.315 56.160 54.840 0.007 0.000 0.745 91 L CB -0.466 41.597 42.059 0.006 0.000 0.894 91 L HN -0.052 nan 8.230 nan 0.000 0.432 92 I N -0.506 120.071 120.570 0.010 0.000 2.163 92 I HA -0.313 3.857 4.170 0.000 0.000 0.243 92 I C 2.516 178.639 176.117 0.010 0.000 1.085 92 I CA 1.537 62.844 61.300 0.012 0.000 1.347 92 I CB -0.495 37.511 38.000 0.011 0.000 1.044 92 I HN 0.267 nan 8.210 nan 0.000 0.408 93 K N 1.420 121.825 120.400 0.008 0.000 2.002 93 K HA -0.136 4.184 4.320 0.000 0.000 0.209 93 K C 1.895 178.499 176.600 0.007 0.000 1.048 93 K CA 1.787 58.079 56.287 0.007 0.000 0.930 93 K CB -0.737 31.766 32.500 0.006 0.000 0.714 93 K HN 0.109 nan 8.250 nan 0.000 0.438 94 V N 1.988 121.906 119.914 0.007 0.000 2.287 94 V HA -0.284 3.836 4.120 0.000 0.000 0.248 94 V C 2.087 178.185 176.094 0.008 0.000 1.053 94 V CA 2.247 64.551 62.300 0.007 0.000 1.027 94 V CB -0.673 31.154 31.823 0.007 0.000 0.646 94 V HN 0.420 nan 8.190 nan 0.000 0.447 95 N N 0.140 118.845 118.700 0.009 0.000 2.270 95 N HA -0.063 4.677 4.740 0.000 0.000 0.181 95 N C 1.877 177.391 175.510 0.008 0.000 1.016 95 N CA 1.434 54.490 53.050 0.009 0.000 0.870 95 N CB -0.236 38.258 38.487 0.012 0.000 0.979 95 N HN 0.509 nan 8.380 nan 0.000 0.431 96 A N 1.497 124.322 122.820 0.009 0.000 1.898 96 A HA -0.137 4.184 4.320 0.000 0.000 0.216 96 A C 1.839 179.424 177.584 0.003 0.000 1.181 96 A CA 1.376 53.419 52.037 0.009 0.000 0.620 96 A CB -0.274 18.733 19.000 0.012 0.000 0.819 96 A HN 0.104 nan 8.150 nan 0.000 0.442 97 D N 0.062 120.464 120.400 0.003 0.000 2.117 97 D HA -0.104 4.537 4.640 0.000 0.000 0.198 97 D C 1.937 178.236 176.300 -0.002 0.000 0.982 97 D CA 1.208 55.208 54.000 -0.001 0.000 0.828 97 D CB -0.292 40.508 40.800 0.001 0.000 0.967 97 D HN 0.519 nan 8.370 nan 0.000 0.464 98 I N 0.972 121.545 120.570 0.004 0.000 2.202 98 I HA -0.231 3.939 4.170 0.000 0.000 0.242 98 I C 2.373 178.493 176.117 0.005 0.000 1.091 98 I CA 1.063 62.368 61.300 0.009 0.000 1.368 98 I CB -0.461 37.548 38.000 0.014 0.000 1.058 98 I HN -0.039 nan 8.210 nan 0.000 0.410 99 T N 0.312 114.866 114.554 -0.001 0.000 2.720 99 T HA -0.249 4.101 4.350 0.000 0.000 0.268 99 T C 1.948 176.631 174.700 -0.029 0.000 1.037 99 T CA 1.717 63.809 62.100 -0.013 0.000 1.144 99 T CB -0.323 68.536 68.868 -0.015 0.000 0.864 99 T HN 0.227 nan 8.240 nan 0.000 0.444 100 R N 1.657 122.141 120.500 -0.027 0.000 2.080 100 R HA -0.032 4.308 4.340 0.000 0.000 0.236 100 R C 2.455 178.719 176.300 -0.061 0.000 1.137 100 R CA 1.880 57.956 56.100 -0.039 0.000 0.943 100 R CB -0.932 29.352 30.300 -0.026 0.000 0.846 100 R HN 0.331 nan 8.270 nan 0.000 0.431 101 A N -0.079 122.710 122.820 -0.051 0.000 1.883 101 A HA -0.189 4.131 4.320 0.000 0.000 0.217 101 A C 2.577 180.081 177.584 -0.132 0.000 1.186 101 A CA 1.712 53.701 52.037 -0.080 0.000 0.624 101 A CB -1.151 17.828 19.000 -0.036 0.000 0.822 101 A HN 0.608 nan 8.150 nan 0.000 0.444 102 C N -0.399 118.875 119.300 -0.043 0.000 2.436 102 C HA -0.084 4.376 4.460 0.000 0.000 0.277 102 C C 2.567 177.516 174.990 -0.068 0.000 1.241 102 C CA 0.858 59.890 59.018 0.023 0.000 1.721 102 C CB -1.137 26.664 27.740 0.101 0.000 2.043 102 C HN 0.581 nan 8.230 nan 0.000 0.472 103 I N 2.348 122.866 120.570 -0.086 0.000 2.252 103 I HA -0.118 4.053 4.170 0.000 0.000 0.245 103 I C 2.694 178.717 176.117 -0.156 0.000 1.102 103 I CA 2.190 63.413 61.300 -0.129 0.000 1.385 103 I CB -1.680 36.234 38.000 -0.143 0.000 1.064 103 I HN 0.451 nan 8.210 nan 0.000 0.414 104 S N 0.450 116.060 115.700 -0.149 0.000 2.442 104 S HA -0.195 4.275 4.470 0.000 0.000 0.236 104 S C 1.743 176.234 174.600 -0.181 0.000 1.007 104 S CA 0.948 59.065 58.200 -0.139 0.000 0.965 104 S CB -0.350 62.781 63.200 -0.114 0.000 0.773 104 S HN 0.580 nan 8.310 nan 0.000 0.504 105 Q N 0.270 119.887 119.800 -0.306 0.000 2.324 105 Q HA 0.364 4.704 4.340 0.000 0.000 0.207 105 Q C 2.469 178.307 176.000 -0.269 0.000 0.928 105 Q CA 0.804 56.343 55.803 -0.439 0.000 0.890 105 Q CB -0.172 27.945 28.738 -1.037 0.000 1.001 105 Q HN 0.693 nan 8.270 nan 0.000 0.517 106 A N 1.088 123.817 122.820 -0.151 0.000 1.935 106 A HA 0.148 4.468 4.320 0.000 0.000 0.214 106 A C 2.255 179.858 177.584 0.031 0.000 1.178 106 A CA 1.067 53.154 52.037 0.083 0.000 0.640 106 A CB -0.540 18.579 19.000 0.198 0.000 0.825 106 A HN 0.308 nan 8.150 nan 0.000 0.447 107 A N 0.778 123.560 122.820 -0.062 0.000 1.873 107 A HA -0.091 4.229 4.320 0.000 0.000 0.218 107 A C 0.192 177.866 177.584 0.151 0.000 1.193 107 A CA 2.081 54.069 52.037 -0.081 0.000 0.629 107 A CB -1.821 16.985 19.000 -0.323 0.000 0.826 107 A HN 0.423 nan 8.150 nan 0.000 0.447 108 P HA -0.121 nan 4.420 nan 0.000 0.218 108 P C 1.199 178.560 177.300 0.100 0.000 1.148 108 P CA 0.897 64.060 63.100 0.105 0.000 0.822 108 P CB -0.112 31.613 31.700 0.041 0.000 0.784 109 L N -2.340 118.938 121.223 0.092 0.000 2.395 109 L HA 0.031 4.371 4.340 0.000 0.000 0.218 109 L C 0.532 177.463 176.870 0.101 0.000 1.130 109 L CA 0.925 55.817 54.840 0.087 0.000 0.826 109 L CB -0.203 41.910 42.059 0.090 0.000 0.941 109 L HN -0.170 nan 8.230 nan 0.000 0.451 110 S N -0.215 115.574 115.700 0.148 0.000 2.128 110 S HA 0.227 4.697 4.470 0.000 0.000 0.157 110 S C -1.695 173.060 174.600 0.258 0.000 1.650 110 S CA -0.732 57.564 58.200 0.160 0.000 1.269 110 S CB 0.895 64.186 63.200 0.151 0.000 1.227 110 S HN 0.039 nan 8.310 nan 0.000 0.405 111 P HA -0.062 nan 4.420 nan 0.000 0.222 111 P C 0.391 177.500 177.300 -0.318 0.000 1.147 111 P CA 1.044 64.103 63.100 -0.068 0.000 0.790 111 P CB 0.168 31.823 31.700 -0.075 0.000 0.780 112 N N -0.545 118.091 118.700 -0.107 0.000 2.230 112 N HA 0.171 4.911 4.740 0.000 0.000 0.202 112 N C 0.694 176.201 175.510 -0.005 0.000 1.119 112 N CA -0.039 52.945 53.050 -0.110 0.000 0.851 112 N CB 0.441 38.893 38.487 -0.058 0.000 0.990 112 N HN 0.129 nan 8.380 nan 0.000 0.497 113 A N 0.451 123.347 122.820 0.127 0.000 2.287 113 A HA 0.489 4.809 4.320 0.000 0.000 0.273 113 A C 0.235 177.974 177.584 0.259 0.000 1.091 113 A CA -0.270 51.881 52.037 0.189 0.000 0.817 113 A CB 0.791 19.915 19.000 0.206 0.000 1.069 113 A HN -0.026 nan 8.150 nan 0.000 0.492 114 V N 2.109 122.121 119.914 0.163 0.000 2.394 114 V HA 0.280 4.400 4.120 0.000 0.000 0.282 114 V C -0.094 176.067 176.094 0.112 0.000 1.031 114 V CA -0.094 62.296 62.300 0.150 0.000 0.881 114 V CB 1.120 32.997 31.823 0.090 0.000 0.982 114 V HN 0.644 nan 8.190 nan 0.000 0.451 115 I N 6.124 126.745 120.570 0.085 0.000 2.331 115 I HA 0.430 4.600 4.170 0.000 0.000 0.292 115 I C -0.381 175.735 176.117 -0.002 0.000 0.998 115 I CA -0.171 61.127 61.300 -0.004 0.000 1.267 115 I CB 1.231 39.157 38.000 -0.122 0.000 1.386 115 I HN 0.415 nan 8.210 nan 0.000 0.476 116 I N 6.915 127.483 120.570 -0.003 0.000 2.382 116 I HA 0.267 4.437 4.170 0.000 0.000 0.285 116 I C -0.121 175.988 176.117 -0.014 0.000 1.007 116 I CA -0.595 60.704 61.300 -0.001 0.000 1.142 116 I CB 1.589 39.597 38.000 0.013 0.000 1.289 116 I HN 0.531 nan 8.210 nan 0.000 0.453 117 M N 6.856 126.437 119.600 -0.032 0.000 2.274 117 M HA 0.310 4.790 4.480 0.000 0.000 0.344 117 M C -0.112 176.186 176.300 -0.005 0.000 1.161 117 M CA 0.451 55.731 55.300 -0.034 0.000 1.126 117 M CB 1.362 33.917 32.600 -0.074 0.000 1.522 117 M HN 0.431 nan 8.290 nan 0.000 0.461 118 V N 1.972 121.892 119.914 0.011 0.000 3.350 118 V HA 0.195 4.315 4.120 0.000 0.000 0.246 118 V C 0.414 176.536 176.094 0.046 0.000 1.363 118 V CA -0.115 62.207 62.300 0.036 0.000 1.162 118 V CB -0.557 31.291 31.823 0.041 0.000 0.947 118 V HN 0.871 nan 8.190 nan 0.000 0.454 119 N N 2.507 121.223 118.700 0.027 0.000 2.294 119 N HA -0.016 4.724 4.740 0.000 0.000 0.248 119 N C -0.469 175.065 175.510 0.040 0.000 1.242 119 N CA 0.339 53.405 53.050 0.027 0.000 0.848 119 N CB 0.225 38.720 38.487 0.014 0.000 1.084 119 N HN 0.326 nan 8.380 nan 0.000 0.457 120 N N 1.581 120.301 118.700 0.034 0.000 2.466 120 N HA 0.328 5.068 4.740 0.000 0.000 0.294 120 N C -2.545 172.984 175.510 0.032 0.000 1.129 120 N CA -1.449 51.627 53.050 0.044 0.000 0.931 120 N CB 1.244 39.730 38.487 -0.002 0.000 1.193 120 N HN 0.340 nan 8.380 nan 0.000 0.500 121 P HA -0.015 nan 4.420 nan 0.000 0.270 121 P C 1.296 178.648 177.300 0.087 0.000 1.242 121 P CA -0.319 62.829 63.100 0.079 0.000 0.768 121 P CB 0.853 32.591 31.700 0.063 0.000 0.820 122 L N 3.925 125.230 121.223 0.137 0.000 1.976 122 L HA -0.236 4.105 4.340 0.000 0.000 0.223 122 L C 1.419 178.310 176.870 0.035 0.000 1.081 122 L CA 2.448 57.341 54.840 0.089 0.000 0.784 122 L CB -1.134 40.994 42.059 0.116 0.000 0.896 122 L HN 0.298 nan 8.230 nan 0.000 0.438 123 D N -0.157 120.269 120.400 0.043 0.000 2.104 123 D HA -0.172 4.468 4.640 0.000 0.000 0.194 123 D C 2.134 178.509 176.300 0.125 0.000 0.994 123 D CA 1.700 55.760 54.000 0.099 0.000 0.830 123 D CB -0.062 40.816 40.800 0.129 0.000 0.959 123 D HN 0.519 nan 8.370 nan 0.000 0.452 124 A N 0.861 123.739 122.820 0.097 0.000 1.902 124 A HA -0.148 4.172 4.320 0.000 0.000 0.217 124 A C 2.157 179.788 177.584 0.078 0.000 1.181 124 A CA 1.329 53.419 52.037 0.088 0.000 0.623 124 A CB -0.361 18.667 19.000 0.045 0.000 0.818 124 A HN 0.093 nan 8.150 nan 0.000 0.443 125 M N -0.232 119.386 119.600 0.031 0.000 2.296 125 M HA -0.068 4.412 4.480 0.000 0.000 0.265 125 M C 2.015 178.272 176.300 -0.072 0.000 1.064 125 M CA 1.688 56.987 55.300 -0.002 0.000 1.109 125 M CB -1.792 30.807 32.600 -0.003 0.000 1.396 125 M HN 0.430 nan 8.290 nan 0.000 0.430 126 T N -0.612 113.853 114.554 -0.149 0.000 2.857 126 T HA -0.144 4.206 4.350 0.000 0.000 0.266 126 T C 1.690 176.040 174.700 -0.584 0.000 1.048 126 T CA 0.947 62.805 62.100 -0.403 0.000 1.139 126 T CB -0.416 68.123 68.868 -0.548 0.000 0.874 126 T HN 0.302 nan 8.240 nan 0.000 0.455 127 Y N 1.743 121.775 120.300 -0.446 0.000 2.145 127 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 127 Y C 2.127 177.991 175.900 -0.060 0.000 1.145 127 Y CA 0.884 58.931 58.100 -0.087 0.000 1.148 127 Y CB -0.511 38.074 38.460 0.209 0.000 0.981 127 Y HN 0.092 nan 8.280 nan 0.000 0.507 128 L N 0.548 121.875 121.223 0.173 0.000 2.046 128 L HA -0.091 4.249 4.340 0.000 0.000 0.208 128 L C 2.400 179.245 176.870 -0.042 0.000 1.077 128 L CA 2.144 57.041 54.840 0.096 0.000 0.747 128 L CB -1.308 40.790 42.059 0.065 0.000 0.896 128 L HN 0.244 nan 8.230 nan 0.000 0.432 129 A N -0.602 122.150 122.820 -0.113 0.000 1.972 129 A HA -0.076 4.244 4.320 0.000 0.000 0.219 129 A C 2.438 179.906 177.584 -0.192 0.000 1.169 129 A CA 1.684 53.624 52.037 -0.162 0.000 0.635 129 A CB -1.044 17.843 19.000 -0.188 0.000 0.810 129 A HN 0.580 nan 8.150 nan 0.000 0.446 130 A N -0.151 122.543 122.820 -0.209 0.000 1.873 130 A HA -0.143 4.177 4.320 0.000 0.000 0.215 130 A C 1.928 179.414 177.584 -0.164 0.000 1.186 130 A CA 1.547 53.478 52.037 -0.176 0.000 0.616 130 A CB -0.506 18.396 19.000 -0.164 0.000 0.823 130 A HN 0.618 nan 8.150 nan 0.000 0.442 131 E N -0.308 119.790 120.200 -0.170 0.000 2.038 131 E HA -0.146 4.204 4.350 0.000 0.000 0.195 131 E C 2.020 178.581 176.600 -0.065 0.000 1.000 131 E CA 1.526 57.864 56.400 -0.104 0.000 0.803 131 E CB -0.326 29.359 29.700 -0.025 0.000 0.750 131 E HN 0.385 nan 8.360 nan 0.000 0.448 132 V N 1.510 121.383 119.914 -0.069 0.000 2.407 132 V HA -0.251 3.869 4.120 0.000 0.000 0.248 132 V C 2.544 178.587 176.094 -0.085 0.000 1.055 132 V CA 2.008 64.267 62.300 -0.068 0.000 1.049 132 V CB -0.587 31.189 31.823 -0.078 0.000 0.662 132 V HN 0.350 nan 8.190 nan 0.000 0.455 133 S N 0.090 115.707 115.700 -0.140 0.000 2.395 133 S HA 0.123 4.593 4.470 0.000 0.000 0.225 133 S C 1.875 176.516 174.600 0.068 0.000 1.027 133 S CA 1.014 59.103 58.200 -0.186 0.000 0.965 133 S CB -0.018 62.831 63.200 -0.585 0.000 0.812 133 S HN 1.234 nan 8.310 nan 0.000 0.482 134 G N 0.542 109.375 108.800 0.055 0.000 2.155 134 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 134 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 134 G C -0.071 174.960 174.900 0.217 0.000 0.983 134 G CA 0.262 45.422 45.100 0.100 0.000 0.676 134 G HN 0.443 nan 8.290 nan 0.000 0.528 135 F N 1.081 120.998 119.950 -0.054 0.000 2.490 135 F HA 0.450 4.977 4.527 0.000 0.000 0.336 135 F C -1.228 174.543 175.800 -0.048 0.000 1.178 135 F CA -2.347 55.628 58.000 -0.041 0.000 1.301 135 F CB 0.006 38.988 39.000 -0.028 0.000 1.175 135 F HN -0.131 nan 8.300 nan 0.000 0.593 136 P HA 0.026 nan 4.420 nan 0.000 0.265 136 P C 0.457 177.800 177.300 0.072 0.000 1.193 136 P CA -0.088 63.032 63.100 0.033 0.000 0.765 136 P CB 0.557 32.254 31.700 -0.005 0.000 0.823 137 K N 2.621 123.032 120.400 0.019 0.000 2.160 137 K HA -0.202 4.118 4.320 0.000 0.000 0.206 137 K C 1.338 178.011 176.600 0.122 0.000 1.047 137 K CA 1.760 58.070 56.287 0.039 0.000 0.930 137 K CB -0.322 32.139 32.500 -0.066 0.000 0.720 137 K HN 0.501 nan 8.250 nan 0.000 0.450 138 E N 0.147 120.402 120.200 0.091 0.000 2.265 138 E HA -0.092 4.258 4.350 0.000 0.000 0.196 138 E C 1.440 178.106 176.600 0.110 0.000 0.996 138 E CA 0.760 57.216 56.400 0.094 0.000 0.832 138 E CB -0.035 29.700 29.700 0.059 0.000 0.756 138 E HN 0.193 nan 8.360 nan 0.000 0.491 139 R N 0.115 120.692 120.500 0.129 0.000 2.388 139 R HA 0.185 4.525 4.340 0.000 0.000 0.247 139 R C -0.609 175.802 176.300 0.185 0.000 0.931 139 R CA 0.041 56.236 56.100 0.159 0.000 1.082 139 R CB 0.812 31.219 30.300 0.178 0.000 1.135 139 R HN -0.059 nan 8.270 nan 0.000 0.525 140 V N 3.292 123.306 119.914 0.166 0.000 2.380 140 V HA 0.377 4.497 4.120 0.000 0.000 0.286 140 V C -0.126 176.057 176.094 0.148 0.000 1.015 140 V CA -0.776 61.583 62.300 0.098 0.000 0.834 140 V CB 1.380 33.226 31.823 0.038 0.000 1.009 140 V HN 0.138 nan 8.190 nan 0.000 0.428 141 I N 1.395 122.015 120.570 0.084 0.000 3.108 141 I HA 1.074 5.244 4.170 0.000 0.000 0.312 141 I C 0.117 176.247 176.117 0.021 0.000 1.095 141 I CA -0.918 60.455 61.300 0.120 0.000 1.000 141 I CB 2.670 40.741 38.000 0.118 0.000 1.229 141 I HN 0.562 nan 8.210 nan 0.000 0.454 142 G N 1.669 110.493 108.800 0.040 0.000 2.542 142 G HA2 0.432 4.392 3.960 0.000 0.000 0.311 142 G HA3 0.432 4.392 3.960 0.000 0.000 0.311 142 G C -1.592 173.311 174.900 0.004 0.000 1.298 142 G CA -0.407 44.691 45.100 -0.002 0.000 0.973 142 G HN 0.606 nan 8.290 nan 0.000 0.487 143 Q N 0.633 120.433 119.800 0.000 0.000 2.296 143 Q HA 0.643 4.983 4.340 0.000 0.000 0.257 143 Q C 0.103 176.098 176.000 -0.008 0.000 0.942 143 Q CA 0.085 55.886 55.803 -0.004 0.000 0.939 143 Q CB 1.430 30.174 28.738 0.009 0.000 1.198 143 Q HN 0.697 nan 8.270 nan 0.000 0.429 144 A N 3.241 126.030 122.820 -0.052 0.000 1.429 144 A HA 0.194 4.514 4.320 0.000 0.000 0.212 144 A C 1.299 178.813 177.584 -0.116 0.000 1.863 144 A CA 0.681 52.654 52.037 -0.107 0.000 1.494 144 A CB -0.706 18.105 19.000 -0.315 0.000 1.413 144 A HN 0.679 nan 8.150 nan 0.000 0.338 145 G N 0.307 109.027 108.800 -0.134 0.000 2.422 145 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 145 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 145 G C 1.423 176.271 174.900 -0.085 0.000 1.146 145 G CA 1.736 46.760 45.100 -0.125 0.000 0.769 145 G HN 0.463 nan 8.290 nan 0.000 0.547 146 V N 0.719 120.592 119.914 -0.068 0.000 2.343 146 V HA -0.141 3.979 4.120 0.000 0.000 0.247 146 V C 2.669 178.726 176.094 -0.062 0.000 1.051 146 V CA 1.689 63.951 62.300 -0.064 0.000 1.036 146 V CB -0.394 31.391 31.823 -0.063 0.000 0.654 146 V HN 0.389 nan 8.190 nan 0.000 0.451 147 L N 0.368 121.564 121.223 -0.045 0.000 2.017 147 L HA -0.147 4.193 4.340 0.000 0.000 0.208 147 L C 2.099 178.950 176.870 -0.033 0.000 1.073 147 L CA 2.105 56.925 54.840 -0.033 0.000 0.745 147 L CB -0.968 41.098 42.059 0.013 0.000 0.894 147 L HN 0.286 nan 8.230 nan 0.000 0.432 148 D N 0.094 120.482 120.400 -0.021 0.000 2.117 148 D HA -0.138 4.502 4.640 0.000 0.000 0.197 148 D C 2.162 178.450 176.300 -0.019 0.000 0.987 148 D CA 1.545 55.538 54.000 -0.011 0.000 0.829 148 D CB -0.163 40.622 40.800 -0.025 0.000 0.961 148 D HN 0.529 nan 8.370 nan 0.000 0.460 149 A N 0.939 123.735 122.820 -0.040 0.000 2.015 149 A HA 0.041 4.361 4.320 0.000 0.000 0.219 149 A C 2.287 179.870 177.584 -0.001 0.000 1.163 149 A CA 1.746 53.776 52.037 -0.011 0.000 0.646 149 A CB -0.433 18.544 19.000 -0.038 0.000 0.806 149 A HN 0.223 nan 8.150 nan 0.000 0.448 150 A N 0.061 122.842 122.820 -0.065 0.000 1.898 150 A HA -0.142 4.178 4.320 0.000 0.000 0.216 150 A C 2.259 179.714 177.584 -0.215 0.000 1.181 150 A CA 1.396 53.362 52.037 -0.118 0.000 0.620 150 A CB -0.440 18.486 19.000 -0.124 0.000 0.819 150 A HN 0.532 nan 8.150 nan 0.000 0.442 151 R N -2.093 118.256 120.500 -0.253 0.000 2.073 151 R HA -0.158 4.182 4.340 0.000 0.000 0.234 151 R C 2.195 177.994 176.300 -0.836 0.000 1.134 151 R CA 1.728 57.474 56.100 -0.590 0.000 0.952 151 R CB -0.666 29.421 30.300 -0.356 0.000 0.850 151 R HN 0.684 nan 8.270 nan 0.000 0.433 152 Y N 1.898 121.963 120.300 -0.392 0.000 2.097 152 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 152 Y C 2.296 178.097 175.900 -0.165 0.000 1.152 152 Y CA 1.697 59.703 58.100 -0.156 0.000 1.136 152 Y CB -0.126 38.312 38.460 -0.037 0.000 0.975 152 Y HN -0.110 nan 8.280 nan 0.000 0.498 153 R N -0.842 119.593 120.500 -0.109 0.000 2.096 153 R HA -0.136 4.205 4.340 0.000 0.000 0.235 153 R C 2.208 178.366 176.300 -0.236 0.000 1.127 153 R CA 1.902 57.905 56.100 -0.162 0.000 0.968 153 R CB -0.658 29.602 30.300 -0.068 0.000 0.861 153 R HN 0.312 nan 8.270 nan 0.000 0.440 154 T N 0.822 115.187 114.554 -0.315 0.000 2.708 154 T HA -0.107 4.244 4.350 0.000 0.000 0.266 154 T C 1.356 175.960 174.700 -0.159 0.000 1.037 154 T CA 1.340 63.274 62.100 -0.277 0.000 1.146 154 T CB -0.228 68.415 68.868 -0.374 0.000 0.865 154 T HN 0.061 nan 8.240 nan 0.000 0.435 155 F N 1.125 120.997 119.950 -0.130 0.000 2.171 155 F HA 0.022 4.549 4.527 0.000 0.000 0.300 155 F C 2.265 177.950 175.800 -0.192 0.000 1.090 155 F CA -0.265 57.651 58.000 -0.141 0.000 1.293 155 F CB -1.035 37.886 39.000 -0.132 0.000 1.013 155 F HN 0.119 nan 8.300 nan 0.000 0.486 156 I N 0.265 120.751 120.570 -0.140 0.000 2.202 156 I HA -0.232 3.938 4.170 0.000 0.000 0.242 156 I C 2.642 178.672 176.117 -0.145 0.000 1.091 156 I CA 1.452 62.625 61.300 -0.212 0.000 1.368 156 I CB -1.766 36.012 38.000 -0.371 0.000 1.058 156 I HN 0.084 nan 8.210 nan 0.000 0.410 157 A N 0.644 123.381 122.820 -0.138 0.000 1.902 157 A HA -0.217 4.103 4.320 0.000 0.000 0.217 157 A C 2.403 179.951 177.584 -0.060 0.000 1.181 157 A CA 1.650 53.621 52.037 -0.111 0.000 0.623 157 A CB -0.533 18.405 19.000 -0.102 0.000 0.818 157 A HN 0.342 nan 8.150 nan 0.000 0.443 158 M N -1.360 118.225 119.600 -0.026 0.000 2.067 158 M HA -0.179 4.301 4.480 0.000 0.000 0.260 158 M C 2.265 178.565 176.300 -0.000 0.000 1.069 158 M CA 2.095 57.397 55.300 0.004 0.000 1.117 158 M CB -0.365 32.266 32.600 0.050 0.000 1.334 158 M HN 0.482 nan 8.290 nan 0.000 0.407 159 E N 0.663 120.862 120.200 -0.002 0.000 2.047 159 E HA -0.098 4.252 4.350 0.000 0.000 0.191 159 E C 1.820 178.425 176.600 0.009 0.000 0.987 159 E CA 1.870 58.270 56.400 -0.001 0.000 0.799 159 E CB -0.211 29.485 29.700 -0.006 0.000 0.752 159 E HN 0.402 nan 8.360 nan 0.000 0.449 160 A N -0.363 122.451 122.820 -0.010 0.000 2.066 160 A HA 0.225 4.545 4.320 0.000 0.000 0.218 160 A C 1.673 179.276 177.584 0.031 0.000 1.157 160 A CA 1.114 53.164 52.037 0.023 0.000 0.670 160 A CB -0.806 18.138 19.000 -0.094 0.000 0.804 160 A HN 0.561 nan 8.150 nan 0.000 0.453 161 G N -0.927 107.872 108.800 -0.001 0.000 2.289 161 G HA2 0.022 3.982 3.960 0.000 0.000 0.280 161 G HA3 0.022 3.982 3.960 0.000 0.000 0.280 161 G C 0.087 174.985 174.900 -0.003 0.000 1.089 161 G CA 0.657 45.761 45.100 0.006 0.000 0.939 161 G HN 1.837 nan 8.290 nan 0.000 0.499 162 V N -3.280 116.610 119.914 -0.039 0.000 3.102 162 V HA 0.928 5.048 4.120 0.000 0.000 0.312 162 V C 0.708 176.767 176.094 -0.059 0.000 1.135 162 V CA -0.317 61.952 62.300 -0.052 0.000 1.022 162 V CB 1.522 33.281 31.823 -0.107 0.000 1.056 162 V HN 1.388 nan 8.190 nan 0.000 0.436 163 S N 0.447 116.117 115.700 -0.050 0.000 2.560 163 S HA 0.164 4.634 4.470 0.000 0.000 0.284 163 S C 1.165 175.726 174.600 -0.066 0.000 1.327 163 S CA 0.038 58.210 58.200 -0.047 0.000 1.055 163 S CB 1.112 64.292 63.200 -0.034 0.000 0.868 163 S HN 2.013 nan 8.310 nan 0.000 0.506 164 V N 3.177 123.053 119.914 -0.063 0.000 2.913 164 V HA -0.007 4.113 4.120 0.000 0.000 0.260 164 V C 1.903 177.954 176.094 -0.071 0.000 1.098 164 V CA 1.376 63.629 62.300 -0.077 0.000 1.121 164 V CB -0.918 30.859 31.823 -0.078 0.000 0.714 164 V HN 0.874 nan 8.190 nan 0.000 0.487 165 K N 0.516 120.882 120.400 -0.056 0.000 2.365 165 K HA -0.042 4.278 4.320 0.000 0.000 0.199 165 K C 1.010 177.582 176.600 -0.047 0.000 1.045 165 K CA 1.258 57.517 56.287 -0.048 0.000 0.962 165 K CB -0.116 32.364 32.500 -0.035 0.000 0.759 165 K HN 0.512 nan 8.250 nan 0.000 0.469 166 D N 0.462 120.827 120.400 -0.058 0.000 2.363 166 D HA 0.037 4.677 4.640 0.000 0.000 0.214 166 D C -0.355 175.895 176.300 -0.083 0.000 1.093 166 D CA 0.223 54.187 54.000 -0.061 0.000 0.837 166 D CB 0.675 41.438 40.800 -0.061 0.000 0.948 166 D HN -0.139 nan 8.370 nan 0.000 0.507 167 V N 1.546 121.408 119.914 -0.086 0.000 2.417 167 V HA 0.291 4.411 4.120 0.000 0.000 0.291 167 V C 0.039 176.110 176.094 -0.038 0.000 1.024 167 V CA -0.690 61.557 62.300 -0.088 0.000 0.861 167 V CB 1.956 33.707 31.823 -0.121 0.000 0.985 167 V HN -0.112 nan 8.190 nan 0.000 0.436 168 Q N 2.741 122.539 119.800 -0.003 0.000 2.348 168 Q HA 0.911 5.251 4.340 0.000 0.000 0.271 168 Q C -0.684 175.367 176.000 0.084 0.000 1.067 168 Q CA -0.856 54.964 55.803 0.028 0.000 0.839 168 Q CB 2.877 31.632 28.738 0.029 0.000 1.354 168 Q HN 0.913 nan 8.270 nan 0.000 0.447 169 A N 1.598 124.467 122.820 0.082 0.000 2.577 169 A HA 0.645 4.965 4.320 0.000 0.000 0.297 169 A C -1.806 175.785 177.584 0.011 0.000 1.060 169 A CA -0.557 51.538 52.037 0.097 0.000 0.697 169 A CB 1.695 20.829 19.000 0.224 0.000 1.281 169 A HN 0.613 nan 8.150 nan 0.000 0.402 170 M N 2.033 121.627 119.600 -0.009 0.000 2.465 170 M HA 0.857 5.337 4.480 0.000 0.000 0.316 170 M C -1.591 174.641 176.300 -0.114 0.000 1.121 170 M CA -1.018 54.243 55.300 -0.063 0.000 0.934 170 M CB 1.292 33.847 32.600 -0.076 0.000 1.692 170 M HN 1.026 nan 8.290 nan 0.000 0.444 171 L N 2.043 123.178 121.223 -0.147 0.000 2.600 171 L HA 0.868 5.208 4.340 0.000 0.000 0.257 171 L C -1.274 175.480 176.870 -0.193 0.000 1.048 171 L CA -0.822 53.915 54.840 -0.171 0.000 0.869 171 L CB 1.634 43.572 42.059 -0.201 0.000 1.482 171 L HN 0.816 nan 8.230 nan 0.000 0.408 172 M N -0.732 118.736 119.600 -0.220 0.000 2.846 172 M HA 0.868 5.349 4.480 0.000 0.000 0.282 172 M C 0.694 176.715 176.300 -0.464 0.000 1.266 172 M CA -0.128 54.984 55.300 -0.312 0.000 0.766 172 M CB 1.938 34.374 32.600 -0.274 0.000 1.739 172 M HN 1.162 nan 8.290 nan 0.000 0.442 173 G N -0.045 108.176 108.800 -0.965 0.000 2.596 173 G HA2 0.065 4.025 3.960 0.000 0.000 0.258 173 G HA3 0.065 4.025 3.960 0.000 0.000 0.258 173 G C -0.172 174.198 174.900 -0.882 0.000 1.207 173 G CA -0.170 44.087 45.100 -1.406 0.000 0.954 173 G HN 1.332 nan 8.290 nan 0.000 0.551 174 G N -2.084 106.424 108.800 -0.487 0.000 2.976 174 G HA2 0.627 4.588 3.960 0.000 0.000 0.276 174 G HA3 0.627 4.588 3.960 0.000 0.000 0.276 174 G C -0.813 173.907 174.900 -0.300 0.000 1.207 174 G CA 0.044 44.917 45.100 -0.378 0.000 0.803 174 G HN 0.879 nan 8.290 nan 0.000 0.572 175 H N -0.100 118.929 119.070 -0.068 0.000 2.547 175 H HA 0.430 4.986 4.556 0.000 0.000 0.362 175 H C 1.562 176.876 175.328 -0.023 0.000 1.181 175 H CA 0.725 56.750 56.048 -0.038 0.000 1.376 175 H CB 0.841 30.592 29.762 -0.019 0.000 1.488 175 H HN 1.068 nan 8.280 nan 0.000 0.583 176 G N 2.200 111.083 108.800 0.138 0.000 2.693 176 G HA2 -0.432 3.528 3.960 0.000 0.000 0.354 176 G HA3 -0.432 3.528 3.960 0.000 0.000 0.354 176 G C 0.994 175.922 174.900 0.047 0.000 1.207 176 G CA 1.025 46.172 45.100 0.077 0.000 0.958 176 G HN 0.695 nan 8.290 nan 0.000 0.560 177 D N 1.463 121.889 120.400 0.043 0.000 2.263 177 D HA -0.009 4.631 4.640 0.000 0.000 0.208 177 D C 2.316 178.633 176.300 0.029 0.000 0.971 177 D CA 1.368 55.389 54.000 0.034 0.000 0.867 177 D CB -0.174 40.646 40.800 0.033 0.000 0.929 177 D HN 0.762 nan 8.370 nan 0.000 0.492 178 E N -0.166 120.049 120.200 0.025 0.000 2.481 178 E HA 0.040 4.390 4.350 0.000 0.000 0.195 178 E C 0.946 177.512 176.600 -0.056 0.000 1.047 178 E CA -0.253 56.151 56.400 0.007 0.000 0.867 178 E CB 0.307 30.006 29.700 -0.001 0.000 0.858 178 E HN 0.240 nan 8.360 nan 0.000 0.513 179 M N 1.894 121.464 119.600 -0.050 0.000 2.228 179 M HA 0.060 4.540 4.480 0.000 0.000 0.351 179 M C -0.769 175.488 176.300 -0.071 0.000 1.233 179 M CA 0.180 55.426 55.300 -0.090 0.000 1.129 179 M CB 0.746 33.316 32.600 -0.049 0.000 1.604 179 M HN -0.221 nan 8.290 nan 0.000 0.457 180 V N 8.460 128.308 119.914 -0.111 0.000 2.257 180 V HA 0.352 4.472 4.120 0.000 0.000 0.269 180 V C -2.046 173.995 176.094 -0.087 0.000 1.040 180 V CA -1.386 60.873 62.300 -0.068 0.000 0.813 180 V CB 0.436 32.226 31.823 -0.055 0.000 1.065 180 V HN 0.727 nan 8.190 nan 0.000 0.457 181 P HA 0.305 nan 4.420 nan 0.000 0.275 181 P C -0.716 176.540 177.300 -0.073 0.000 1.228 181 P CA -0.168 62.864 63.100 -0.113 0.000 0.786 181 P CB 1.591 33.245 31.700 -0.077 0.000 0.927 182 L N 3.948 125.110 121.223 -0.102 0.000 2.475 182 L HA 0.251 4.591 4.340 0.000 0.000 0.253 182 L C -1.822 175.051 176.870 0.004 0.000 1.483 182 L CA -1.584 53.277 54.840 0.034 0.000 0.869 182 L CB 1.688 43.864 42.059 0.194 0.000 1.086 182 L HN 0.120 nan 8.230 nan 0.000 0.514 183 P HA -0.173 nan 4.420 nan 0.000 0.217 183 P C 1.593 178.913 177.300 0.033 0.000 1.148 183 P CA 1.112 64.245 63.100 0.055 0.000 0.828 183 P CB 0.140 31.905 31.700 0.109 0.000 0.783 184 R N -0.961 119.500 120.500 -0.065 0.000 2.159 184 R HA -0.091 4.249 4.340 0.000 0.000 0.237 184 R C 0.490 176.579 176.300 -0.351 0.000 1.131 184 R CA 1.102 57.057 56.100 -0.242 0.000 0.982 184 R CB -0.506 29.549 30.300 -0.408 0.000 0.868 184 R HN 0.120 nan 8.270 nan 0.000 0.453 185 F N 0.802 120.760 119.950 0.012 0.000 2.987 185 F HA 0.242 4.769 4.527 0.000 0.000 0.302 185 F C -0.294 175.515 175.800 0.016 0.000 1.221 185 F CA -0.377 57.629 58.000 0.009 0.000 1.307 185 F CB 0.651 39.645 39.000 -0.010 0.000 1.108 185 F HN -0.078 nan 8.300 nan 0.000 0.521 186 S N -0.855 114.939 115.700 0.157 0.000 2.548 186 S HA 0.875 5.345 4.470 0.000 0.000 0.276 186 S C -0.434 174.242 174.600 0.126 0.000 1.129 186 S CA -0.577 57.729 58.200 0.177 0.000 0.931 186 S CB 2.251 65.644 63.200 0.322 0.000 1.068 186 S HN 0.152 nan 8.310 nan 0.000 0.480 187 T N -0.608 114.000 114.554 0.089 0.000 2.864 187 T HA 0.731 5.081 4.350 0.000 0.000 0.299 187 T C -0.956 173.726 174.700 -0.030 0.000 1.166 187 T CA -0.904 61.226 62.100 0.050 0.000 1.007 187 T CB 1.046 69.954 68.868 0.067 0.000 1.219 187 T HN 0.693 nan 8.240 nan 0.000 0.506 188 I N 1.789 122.310 120.570 -0.082 0.000 2.411 188 I HA 0.373 4.543 4.170 0.000 0.000 0.284 188 I C 0.236 176.329 176.117 -0.041 0.000 1.012 188 I CA -0.742 60.442 61.300 -0.193 0.000 1.119 188 I CB 1.611 39.228 38.000 -0.638 0.000 1.261 188 I HN 0.948 nan 8.210 nan 0.000 0.448 189 S N 4.608 120.295 115.700 -0.020 0.000 3.581 189 S HA -0.224 4.246 4.470 0.000 0.000 0.354 189 S C 1.237 175.866 174.600 0.049 0.000 1.059 189 S CA 0.996 59.209 58.200 0.020 0.000 1.060 189 S CB -1.039 62.181 63.200 0.034 0.000 0.908 189 S HN 1.312 nan 8.310 nan 0.000 0.475 190 G N -0.702 108.127 108.800 0.049 0.000 2.199 190 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 190 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 190 G C 0.028 174.980 174.900 0.086 0.000 0.982 190 G CA 0.161 45.298 45.100 0.062 0.000 0.632 190 G HN 0.749 nan 8.290 nan 0.000 0.529 191 I N 2.146 122.795 120.570 0.132 0.000 2.353 191 I HA 0.343 4.513 4.170 0.000 0.000 0.293 191 I C -2.040 174.214 176.117 0.228 0.000 0.992 191 I CA -2.511 58.908 61.300 0.199 0.000 1.268 191 I CB 1.560 39.764 38.000 0.339 0.000 1.387 191 I HN -0.179 nan 8.210 nan 0.000 0.478 192 P HA -0.060 nan 4.420 nan 0.000 0.261 192 P C 0.995 178.445 177.300 0.249 0.000 1.173 192 P CA 0.119 63.305 63.100 0.144 0.000 0.760 192 P CB 0.586 32.333 31.700 0.078 0.000 0.783 193 V N 2.941 122.965 119.914 0.184 0.000 2.469 193 V HA -0.249 3.871 4.120 0.000 0.000 0.251 193 V C 2.145 178.386 176.094 0.245 0.000 1.064 193 V CA 2.618 65.034 62.300 0.194 0.000 1.066 193 V CB -1.305 30.585 31.823 0.113 0.000 0.667 193 V HN 0.692 nan 8.190 nan 0.000 0.461 194 S N -0.536 115.262 115.700 0.163 0.000 2.469 194 S HA -0.172 4.298 4.470 0.000 0.000 0.238 194 S C 1.641 176.300 174.600 0.098 0.000 0.998 194 S CA 1.097 59.364 58.200 0.112 0.000 0.957 194 S CB -0.307 62.931 63.200 0.062 0.000 0.764 194 S HN 0.636 nan 8.310 nan 0.000 0.514 195 E N 0.239 120.516 120.200 0.128 0.000 2.371 195 E HA 0.132 4.482 4.350 0.000 0.000 0.194 195 E C 0.808 177.316 176.600 -0.153 0.000 1.012 195 E CA 0.519 56.895 56.400 -0.040 0.000 0.860 195 E CB -0.133 29.487 29.700 -0.134 0.000 0.811 195 E HN 0.712 nan 8.360 nan 0.000 0.502 196 F N -0.260 119.690 119.950 0.000 0.000 2.559 196 F HA 0.270 4.798 4.527 0.000 0.000 0.286 196 F C 1.154 176.950 175.800 -0.006 0.000 1.108 196 F CA 0.163 58.160 58.000 -0.004 0.000 1.436 196 F CB 0.674 39.670 39.000 -0.007 0.000 1.130 196 F HN -0.209 nan 8.300 nan 0.000 0.584 197 I N 0.166 120.852 120.570 0.194 0.000 2.436 197 I HA 0.484 4.654 4.170 0.000 0.000 0.289 197 I C 0.007 176.165 176.117 0.068 0.000 1.010 197 I CA -1.265 60.097 61.300 0.104 0.000 1.098 197 I CB 1.485 39.532 38.000 0.079 0.000 1.266 197 I HN -0.117 nan 8.210 nan 0.000 0.434 198 A N 7.647 130.493 122.820 0.043 0.000 2.507 198 A HA 0.264 4.584 4.320 0.000 0.000 0.235 198 A C -1.666 175.937 177.584 0.032 0.000 1.070 198 A CA -0.661 51.394 52.037 0.029 0.000 0.768 198 A CB -0.286 18.724 19.000 0.018 0.000 1.011 198 A HN 0.591 nan 8.150 nan 0.000 0.502 199 P HA -0.184 nan 4.420 nan 0.000 0.216 199 P C 0.676 177.993 177.300 0.028 0.000 1.157 199 P CA 1.690 64.807 63.100 0.029 0.000 0.880 199 P CB 0.087 31.799 31.700 0.021 0.000 0.791 200 D N -1.196 119.215 120.400 0.019 0.000 2.097 200 D HA -0.169 4.471 4.640 0.000 0.000 0.195 200 D C 2.107 178.416 176.300 0.014 0.000 0.989 200 D CA 1.138 55.147 54.000 0.014 0.000 0.827 200 D CB -0.446 40.359 40.800 0.008 0.000 0.966 200 D HN 0.137 nan 8.370 nan 0.000 0.456 201 R N 0.187 120.695 120.500 0.014 0.000 2.092 201 R HA -0.095 4.245 4.340 0.000 0.000 0.231 201 R C 2.306 178.618 176.300 0.019 0.000 1.119 201 R CA 0.551 56.656 56.100 0.009 0.000 0.970 201 R CB -0.297 30.008 30.300 0.007 0.000 0.864 201 R HN 0.059 nan 8.270 nan 0.000 0.440 202 L N 0.551 121.797 121.223 0.039 0.000 2.083 202 L HA -0.020 4.320 4.340 0.000 0.000 0.209 202 L C 2.134 179.055 176.870 0.084 0.000 1.083 202 L CA 2.017 56.898 54.840 0.068 0.000 0.752 202 L CB -0.599 41.512 42.059 0.086 0.000 0.899 202 L HN 0.244 nan 8.230 nan 0.000 0.433 203 A N -1.161 121.695 122.820 0.059 0.000 1.902 203 A HA -0.242 4.078 4.320 0.000 0.000 0.217 203 A C 2.166 179.777 177.584 0.045 0.000 1.181 203 A CA 1.714 53.784 52.037 0.055 0.000 0.623 203 A CB -0.507 18.514 19.000 0.035 0.000 0.818 203 A HN 0.643 nan 8.150 nan 0.000 0.443 204 Q N -0.537 119.276 119.800 0.021 0.000 2.124 204 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 204 Q C 2.016 178.007 176.000 -0.015 0.000 0.977 204 Q CA 1.468 57.266 55.803 -0.008 0.000 0.850 204 Q CB -0.316 28.404 28.738 -0.031 0.000 0.901 204 Q HN 0.733 nan 8.270 nan 0.000 0.429 205 I N 0.021 120.597 120.570 0.011 0.000 2.252 205 I HA -0.242 3.929 4.170 0.000 0.000 0.245 205 I C 2.177 178.403 176.117 0.182 0.000 1.102 205 I CA 0.757 62.081 61.300 0.039 0.000 1.385 205 I CB -0.191 37.836 38.000 0.045 0.000 1.064 205 I HN 0.046 nan 8.210 nan 0.000 0.414 206 V N 0.716 120.753 119.914 0.206 0.000 2.343 206 V HA -0.282 3.838 4.120 0.000 0.000 0.247 206 V C 2.517 178.698 176.094 0.144 0.000 1.051 206 V CA 2.089 64.524 62.300 0.225 0.000 1.036 206 V CB -0.571 31.344 31.823 0.153 0.000 0.654 206 V HN 0.405 nan 8.190 nan 0.000 0.451 207 E N 0.617 120.867 120.200 0.084 0.000 2.077 207 E HA -0.228 4.122 4.350 0.000 0.000 0.193 207 E C 2.346 178.974 176.600 0.046 0.000 0.989 207 E CA 1.504 57.934 56.400 0.050 0.000 0.800 207 E CB -0.361 29.351 29.700 0.020 0.000 0.746 207 E HN 0.457 nan 8.360 nan 0.000 0.452 208 R N -0.634 119.870 120.500 0.008 0.000 2.120 208 R HA -0.103 4.237 4.340 0.000 0.000 0.234 208 R C 1.907 178.300 176.300 0.156 0.000 1.123 208 R CA 1.820 57.888 56.100 -0.054 0.000 0.975 208 R CB -0.323 29.744 30.300 -0.388 0.000 0.866 208 R HN 0.203 nan 8.270 nan 0.000 0.446 209 T N 0.362 115.094 114.554 0.297 0.000 2.737 209 T HA -0.086 4.265 4.350 0.000 0.000 0.265 209 T C 1.737 176.555 174.700 0.197 0.000 1.038 209 T CA 1.270 63.589 62.100 0.364 0.000 1.144 209 T CB -0.153 68.928 68.868 0.355 0.000 0.866 209 T HN 0.348 nan 8.240 nan 0.000 0.434 210 R N 1.077 121.657 120.500 0.133 0.000 2.103 210 R HA -0.033 4.307 4.340 0.000 0.000 0.242 210 R C 1.957 178.307 176.300 0.084 0.000 1.142 210 R CA 1.240 57.393 56.100 0.087 0.000 0.960 210 R CB -0.125 30.212 30.300 0.061 0.000 0.858 210 R HN 0.324 nan 8.270 nan 0.000 0.439 211 K N -0.271 120.177 120.400 0.080 0.000 2.437 211 K HA 0.091 4.411 4.320 0.000 0.000 0.198 211 K C 1.628 178.275 176.600 0.079 0.000 1.024 211 K CA 0.128 56.451 56.287 0.060 0.000 1.148 211 K CB 0.747 33.267 32.500 0.033 0.000 0.860 211 K HN 0.239 nan 8.250 nan 0.000 0.515 212 G N 1.295 110.174 108.800 0.131 0.000 2.469 212 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 212 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 212 G C 1.418 176.378 174.900 0.100 0.000 1.150 212 G CA 1.165 46.366 45.100 0.169 0.000 0.763 212 G HN 0.432 nan 8.290 nan 0.000 0.561 213 G N 0.590 109.428 108.800 0.063 0.000 2.402 213 G HA2 0.108 4.069 3.960 0.000 0.000 0.216 213 G HA3 0.108 4.069 3.960 0.000 0.000 0.216 213 G C 1.776 176.680 174.900 0.008 0.000 1.162 213 G CA 1.281 46.392 45.100 0.018 0.000 0.777 213 G HN 0.602 nan 8.290 nan 0.000 0.539 214 G N 0.368 109.174 108.800 0.011 0.000 2.422 214 G HA2 -0.144 3.817 3.960 0.000 0.000 0.218 214 G HA3 -0.144 3.817 3.960 0.000 0.000 0.218 214 G C 1.492 176.398 174.900 0.010 0.000 1.140 214 G CA 1.122 46.225 45.100 0.005 0.000 0.775 214 G HN 0.547 nan 8.290 nan 0.000 0.545 215 E N 0.077 120.292 120.200 0.025 0.000 2.077 215 E HA -0.136 4.214 4.350 0.000 0.000 0.193 215 E C 2.346 178.958 176.600 0.020 0.000 0.989 215 E CA 0.807 57.221 56.400 0.023 0.000 0.800 215 E CB -0.076 29.648 29.700 0.040 0.000 0.746 215 E HN 0.324 nan 8.360 nan 0.000 0.452 216 I N 0.835 121.419 120.570 0.024 0.000 2.286 216 I HA -0.188 3.982 4.170 0.000 0.000 0.245 216 I C 2.525 178.639 176.117 -0.004 0.000 1.104 216 I CA 0.665 61.971 61.300 0.010 0.000 1.397 216 I CB -1.164 36.838 38.000 0.004 0.000 1.072 216 I HN 0.102 nan 8.210 nan 0.000 0.417 217 V N 1.847 121.757 119.914 -0.007 0.000 2.332 217 V HA -0.283 3.837 4.120 0.000 0.000 0.248 217 V C 2.250 178.339 176.094 -0.010 0.000 1.055 217 V CA 1.831 64.123 62.300 -0.014 0.000 1.038 217 V CB -0.850 30.963 31.823 -0.016 0.000 0.651 217 V HN 0.437 nan 8.190 nan 0.000 0.450 218 N N -0.115 118.583 118.700 -0.005 0.000 2.309 218 N HA -0.046 4.694 4.740 0.000 0.000 0.182 218 N C 1.728 177.237 175.510 -0.002 0.000 1.018 218 N CA 1.135 54.183 53.050 -0.003 0.000 0.876 218 N CB -0.222 38.263 38.487 -0.002 0.000 0.972 218 N HN 0.420 nan 8.380 nan 0.000 0.434 219 L N 0.301 121.524 121.223 -0.001 0.000 2.068 219 L HA 0.029 4.370 4.340 0.000 0.000 0.204 219 L C 2.059 178.929 176.870 0.000 0.000 1.076 219 L CA 0.609 55.450 54.840 0.001 0.000 0.753 219 L CB -0.300 41.762 42.059 0.004 0.000 0.910 219 L HN 0.061 nan 8.230 nan 0.000 0.439 220 L N -0.787 120.433 121.223 -0.005 0.000 2.291 220 L HA -0.133 4.207 4.340 0.000 0.000 0.214 220 L C 1.601 178.465 176.870 -0.010 0.000 1.120 220 L CA 0.688 55.522 54.840 -0.009 0.000 0.799 220 L CB -0.304 41.738 42.059 -0.027 0.000 0.925 220 L HN 0.297 nan 8.230 nan 0.000 0.446 221 K N -1.247 119.147 120.400 -0.009 0.000 4.770 221 K HA -0.247 4.073 4.320 0.000 0.000 0.417 221 K C 0.641 177.236 176.600 -0.009 0.000 0.474 221 K CA 1.946 58.229 56.287 -0.005 0.000 1.797 221 K CB -1.608 30.892 32.500 0.001 0.000 1.001 221 K HN 0.522 nan 8.250 nan 0.000 0.567 222 T N -0.909 113.636 114.554 -0.015 0.000 2.833 222 T HA 0.616 4.966 4.350 0.000 0.000 0.297 222 T C 0.170 174.839 174.700 -0.052 0.000 1.015 222 T CA 0.081 62.171 62.100 -0.016 0.000 0.963 222 T CB 1.875 70.744 68.868 0.002 0.000 0.955 222 T HN 0.952 nan 8.240 nan 0.000 0.449 223 G N 2.639 111.408 108.800 -0.051 0.000 2.662 223 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 223 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 223 G C -0.384 174.465 174.900 -0.084 0.000 1.271 223 G CA -0.485 44.555 45.100 -0.099 0.000 0.816 223 G HN 1.703 nan 8.290 nan 0.000 0.608 224 S N -0.145 115.512 115.700 -0.072 0.000 2.766 224 S HA 0.949 5.419 4.470 0.000 0.000 0.307 224 S C 0.755 175.372 174.600 0.028 0.000 1.121 224 S CA 0.226 58.410 58.200 -0.026 0.000 0.980 224 S CB 1.536 64.726 63.200 -0.018 0.000 1.159 224 S HN 2.483 nan 8.310 nan 0.000 0.546 225 A N 0.236 123.067 122.820 0.018 0.000 2.507 225 A HA 0.481 4.802 4.320 0.000 0.000 0.235 225 A C 0.139 177.787 177.584 0.107 0.000 1.070 225 A CA 0.278 52.313 52.037 -0.004 0.000 0.768 225 A CB -0.643 18.348 19.000 -0.016 0.000 1.011 225 A HN 1.497 nan 8.150 nan 0.000 0.502 226 Y N -2.526 117.718 120.300 -0.093 0.000 2.476 226 Y HA 0.214 4.764 4.550 0.000 0.000 0.281 226 Y C 1.299 177.184 175.900 -0.026 0.000 1.126 226 Y CA -0.137 57.911 58.100 -0.086 0.000 1.084 226 Y CB -0.416 37.968 38.460 -0.127 0.000 1.339 226 Y HN 0.431 nan 8.280 nan 0.000 0.556 227 Y N 1.961 122.205 120.300 -0.092 0.000 2.114 227 Y HA -0.037 4.513 4.550 0.000 0.000 0.284 227 Y C 2.843 178.897 175.900 0.256 0.000 1.143 227 Y CA 2.149 60.341 58.100 0.153 0.000 1.135 227 Y CB -0.886 37.576 38.460 0.005 0.000 0.980 227 Y HN 0.308 nan 8.280 nan 0.000 0.499 228 A N -0.197 122.755 122.820 0.219 0.000 1.897 228 A HA -0.056 4.264 4.320 0.000 0.000 0.215 228 A C -0.151 177.456 177.584 0.038 0.000 1.181 228 A CA 1.294 53.374 52.037 0.071 0.000 0.620 228 A CB -1.762 17.246 19.000 0.013 0.000 0.821 228 A HN 0.283 nan 8.150 nan 0.000 0.443 229 P HA -0.105 nan 4.420 nan 0.000 0.216 229 P C 1.725 179.076 177.300 0.085 0.000 1.153 229 P CA 1.916 65.059 63.100 0.071 0.000 0.848 229 P CB -0.058 31.697 31.700 0.091 0.000 0.787 230 A N -0.111 122.815 122.820 0.175 0.000 1.930 230 A HA -0.059 4.261 4.320 0.000 0.000 0.217 230 A C 2.292 179.940 177.584 0.107 0.000 1.175 230 A CA 1.888 54.075 52.037 0.250 0.000 0.627 230 A CB -1.561 17.714 19.000 0.459 0.000 0.815 230 A HN 0.177 nan 8.150 nan 0.000 0.443 231 A N -0.014 122.700 122.820 -0.176 0.000 1.902 231 A HA 0.162 4.482 4.320 0.000 0.000 0.217 231 A C 2.501 179.868 177.584 -0.362 0.000 1.181 231 A CA 2.052 53.626 52.037 -0.772 0.000 0.623 231 A CB -1.005 17.416 19.000 -0.964 0.000 0.818 231 A HN 1.020 nan 8.150 nan 0.000 0.443 232 A N -0.923 121.783 122.820 -0.190 0.000 1.902 232 A HA -0.098 4.222 4.320 0.000 0.000 0.217 232 A C 2.319 179.857 177.584 -0.076 0.000 1.181 232 A CA 2.353 54.319 52.037 -0.119 0.000 0.623 232 A CB -1.301 17.660 19.000 -0.066 0.000 0.818 232 A HN 0.435 nan 8.150 nan 0.000 0.443 233 T N 0.311 114.844 114.554 -0.035 0.000 2.708 233 T HA -0.005 4.345 4.350 0.000 0.000 0.266 233 T C 2.219 176.914 174.700 -0.008 0.000 1.037 233 T CA 1.575 63.674 62.100 -0.002 0.000 1.146 233 T CB -0.464 68.426 68.868 0.038 0.000 0.865 233 T HN 0.595 nan 8.240 nan 0.000 0.435 234 A N 1.089 123.899 122.820 -0.016 0.000 1.933 234 A HA -0.155 4.165 4.320 0.000 0.000 0.218 234 A C 2.255 179.811 177.584 -0.046 0.000 1.175 234 A CA 1.716 53.750 52.037 -0.005 0.000 0.628 234 A CB -0.687 18.332 19.000 0.032 0.000 0.814 234 A HN 0.549 nan 8.150 nan 0.000 0.444 235 Q N -1.025 118.717 119.800 -0.095 0.000 2.119 235 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 235 Q C 2.040 178.010 176.000 -0.049 0.000 0.972 235 Q CA 1.526 57.276 55.803 -0.088 0.000 0.847 235 Q CB -0.151 28.515 28.738 -0.120 0.000 0.903 235 Q HN 0.732 nan 8.270 nan 0.000 0.433 236 M N -0.801 118.776 119.600 -0.038 0.000 2.200 236 M HA -0.138 4.342 4.480 0.000 0.000 0.265 236 M C 2.083 178.380 176.300 -0.005 0.000 1.066 236 M CA 0.801 56.090 55.300 -0.017 0.000 1.127 236 M CB 0.111 32.705 32.600 -0.010 0.000 1.379 236 M HN 0.078 nan 8.290 nan 0.000 0.420 237 V N 0.478 120.390 119.914 -0.002 0.000 2.295 237 V HA -0.270 3.850 4.120 0.000 0.000 0.246 237 V C 2.240 178.336 176.094 0.003 0.000 1.049 237 V CA 2.142 64.446 62.300 0.007 0.000 1.024 237 V CB -0.763 31.068 31.823 0.013 0.000 0.648 237 V HN 0.534 nan 8.190 nan 0.000 0.447 238 E N 0.337 120.534 120.200 -0.005 0.000 2.077 238 E HA -0.239 4.111 4.350 0.000 0.000 0.193 238 E C 2.226 178.823 176.600 -0.006 0.000 0.989 238 E CA 1.372 57.768 56.400 -0.007 0.000 0.800 238 E CB -0.217 29.473 29.700 -0.016 0.000 0.746 238 E HN 0.559 nan 8.360 nan 0.000 0.452 239 A N 0.509 123.324 122.820 -0.008 0.000 1.908 239 A HA -0.156 4.164 4.320 0.000 0.000 0.218 239 A C 2.373 179.959 177.584 0.003 0.000 1.181 239 A CA 1.612 53.646 52.037 -0.005 0.000 0.627 239 A CB -0.606 18.390 19.000 -0.007 0.000 0.818 239 A HN 0.234 nan 8.150 nan 0.000 0.445 240 V N 0.043 119.962 119.914 0.008 0.000 2.283 240 V HA -0.206 3.914 4.120 0.000 0.000 0.243 240 V C 2.540 178.642 176.094 0.012 0.000 1.039 240 V CA 1.779 64.087 62.300 0.014 0.000 1.016 240 V CB -0.791 31.046 31.823 0.022 0.000 0.650 240 V HN 0.566 nan 8.190 nan 0.000 0.449 241 L N -0.410 120.820 121.223 0.011 0.000 2.079 241 L HA -0.177 4.163 4.340 0.000 0.000 0.210 241 L C 2.179 179.053 176.870 0.006 0.000 1.081 241 L CA 1.659 56.504 54.840 0.009 0.000 0.752 241 L CB -0.513 41.550 42.059 0.007 0.000 0.896 241 L HN 0.302 nan 8.230 nan 0.000 0.433 242 K N -0.661 119.742 120.400 0.004 0.000 2.372 242 K HA 0.006 4.326 4.320 0.000 0.000 0.200 242 K C -0.078 176.524 176.600 0.003 0.000 1.022 242 K CA -0.071 56.218 56.287 0.003 0.000 1.125 242 K CB 0.245 32.746 32.500 0.001 0.000 0.855 242 K HN 0.006 nan 8.250 nan 0.000 0.524 243 D N 1.853 122.256 120.400 0.004 0.000 2.686 243 D HA -0.186 4.454 4.640 0.000 0.000 0.235 243 D C 0.329 176.630 176.300 0.002 0.000 1.160 243 D CA 0.780 54.783 54.000 0.004 0.000 0.645 243 D CB -0.662 40.141 40.800 0.004 0.000 1.039 243 D HN 0.172 nan 8.370 nan 0.000 0.423 244 K N 0.450 120.850 120.400 0.001 0.000 2.365 244 K HA -0.071 4.249 4.320 0.000 0.000 0.199 244 K C 0.532 177.131 176.600 -0.002 0.000 1.045 244 K CA 0.524 56.810 56.287 -0.002 0.000 0.962 244 K CB 0.207 32.703 32.500 -0.005 0.000 0.759 244 K HN 0.155 nan 8.250 nan 0.000 0.469 245 K N 1.290 121.690 120.400 -0.000 0.000 3.244 245 K HA -0.158 4.162 4.320 0.000 0.000 0.270 245 K C -0.928 175.670 176.600 -0.003 0.000 1.016 245 K CA 0.642 56.929 56.287 0.000 0.000 0.754 245 K CB -1.450 31.050 32.500 0.001 0.000 1.326 245 K HN 0.147 nan 8.250 nan 0.000 0.465 246 R N -0.015 120.481 120.500 -0.005 0.000 2.490 246 R HA 0.320 4.660 4.340 0.000 0.000 0.280 246 R C 0.455 176.749 176.300 -0.010 0.000 1.077 246 R CA -0.655 55.439 56.100 -0.010 0.000 1.065 246 R CB 0.709 30.999 30.300 -0.016 0.000 1.003 246 R HN 0.008 nan 8.270 nan 0.000 0.470 247 V N 5.752 125.659 119.914 -0.012 0.000 2.348 247 V HA 0.392 4.512 4.120 0.000 0.000 0.270 247 V C 0.362 176.444 176.094 -0.021 0.000 1.037 247 V CA -0.176 62.116 62.300 -0.013 0.000 0.872 247 V CB 0.432 32.249 31.823 -0.011 0.000 1.002 247 V HN 0.705 nan 8.190 nan 0.000 0.464 248 M N 5.278 124.864 119.600 -0.023 0.000 2.578 248 M HA 0.674 5.154 4.480 0.000 0.000 0.276 248 M C -3.196 173.081 176.300 -0.039 0.000 1.245 248 M CA -1.957 53.323 55.300 -0.033 0.000 0.871 248 M CB 2.805 35.385 32.600 -0.033 0.000 1.722 248 M HN 0.158 nan 8.290 nan 0.000 0.473 249 P HA 0.396 nan 4.420 nan 0.000 0.287 249 P C -1.201 176.063 177.300 -0.059 0.000 1.294 249 P CA -0.207 62.849 63.100 -0.072 0.000 0.776 249 P CB 1.352 32.989 31.700 -0.106 0.000 0.889 250 V N 2.835 122.727 119.914 -0.036 0.000 3.007 250 V HA 0.565 4.686 4.120 0.000 0.000 0.311 250 V C 0.078 176.185 176.094 0.022 0.000 1.120 250 V CA -1.198 61.098 62.300 -0.007 0.000 0.980 250 V CB 2.252 34.090 31.823 0.024 0.000 1.033 250 V HN 0.616 nan 8.190 nan 0.000 0.429 251 A N 2.397 125.249 122.820 0.054 0.000 2.395 251 A HA 0.792 5.112 4.320 0.000 0.000 0.286 251 A C 0.230 178.016 177.584 0.337 0.000 1.193 251 A CA 0.492 52.622 52.037 0.155 0.000 0.852 251 A CB -0.159 18.922 19.000 0.135 0.000 1.118 251 A HN 1.480 nan 8.150 nan 0.000 0.524 252 A N 2.345 125.332 122.820 0.279 0.000 2.430 252 A HA 0.643 4.963 4.320 0.000 0.000 0.300 252 A C -1.045 176.380 177.584 -0.264 0.000 1.124 252 A CA -0.570 51.560 52.037 0.156 0.000 0.766 252 A CB 0.711 19.767 19.000 0.094 0.000 1.328 252 A HN 0.969 nan 8.150 nan 0.000 0.424 253 Y N 1.486 121.335 120.300 -0.752 0.000 2.393 253 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 253 Y C -0.447 175.274 175.900 -0.300 0.000 1.029 253 Y CA -0.234 57.363 58.100 -0.839 0.000 1.239 253 Y CB 0.293 38.301 38.460 -0.752 0.000 1.170 253 Y HN 0.496 nan 8.280 nan 0.000 0.515 254 L N 5.551 126.388 121.223 -0.643 0.000 2.325 254 L HA 0.440 4.781 4.340 0.000 0.000 0.279 254 L C 0.459 177.001 176.870 -0.547 0.000 1.054 254 L CA -0.539 54.050 54.840 -0.419 0.000 0.804 254 L CB 1.625 43.548 42.059 -0.226 0.000 1.200 254 L HN 0.730 nan 8.230 nan 0.000 0.436 255 T N -2.584 111.797 114.554 -0.289 0.000 3.487 255 T HA 0.479 4.829 4.350 0.000 0.000 0.287 255 T C 0.639 175.261 174.700 -0.129 0.000 1.004 255 T CA 0.165 62.144 62.100 -0.203 0.000 0.977 255 T CB 0.649 69.458 68.868 -0.099 0.000 1.180 255 T HN 0.961 nan 8.240 nan 0.000 0.490 256 G N 0.953 109.671 108.800 -0.137 0.000 2.813 256 G HA2 -0.116 3.844 3.960 0.000 0.000 0.194 256 G HA3 -0.116 3.844 3.960 0.000 0.000 0.194 256 G C -0.151 174.676 174.900 -0.122 0.000 1.010 256 G CA -0.816 44.218 45.100 -0.111 0.000 0.771 256 G HN 0.536 nan 8.290 nan 0.000 0.485 257 Q N -0.032 119.690 119.800 -0.130 0.000 2.286 257 Q HA 0.474 4.814 4.340 0.000 0.000 0.290 257 Q C 0.427 176.368 176.000 -0.097 0.000 1.049 257 Q CA 0.390 56.076 55.803 -0.196 0.000 0.923 257 Q CB -0.144 28.522 28.738 -0.120 0.000 1.183 257 Q HN 0.575 nan 8.270 nan 0.000 0.383 258 Y N 0.292 120.541 120.300 -0.085 0.000 4.604 258 Y HA -0.298 4.252 4.550 0.000 0.000 0.230 258 Y C 1.281 177.109 175.900 -0.121 0.000 1.066 258 Y CA 1.172 59.217 58.100 -0.092 0.000 1.990 258 Y CB -1.932 36.470 38.460 -0.098 0.000 1.619 258 Y HN 0.990 nan 8.280 nan 0.000 0.649 259 G N -0.597 108.178 108.800 -0.042 0.000 2.148 259 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 259 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 259 G C -0.039 174.807 174.900 -0.089 0.000 0.981 259 G CA 0.217 45.281 45.100 -0.061 0.000 0.670 259 G HN 0.492 nan 8.290 nan 0.000 0.528 260 L N 0.433 121.589 121.223 -0.111 0.000 2.317 260 L HA 0.576 4.916 4.340 0.000 0.000 0.281 260 L C -0.093 176.676 176.870 -0.167 0.000 1.024 260 L CA -0.971 53.768 54.840 -0.168 0.000 0.810 260 L CB 1.443 43.339 42.059 -0.272 0.000 1.240 260 L HN 0.057 nan 8.230 nan 0.000 0.427 261 N N 1.422 120.027 118.700 -0.160 0.000 2.229 261 N HA 0.143 4.883 4.740 0.000 0.000 0.298 261 N C -1.053 174.359 175.510 -0.163 0.000 1.114 261 N CA -0.572 52.374 53.050 -0.174 0.000 0.776 261 N CB 2.226 40.652 38.487 -0.102 0.000 1.501 261 N HN 0.644 nan 8.380 nan 0.000 0.474 262 D N 1.310 121.553 120.400 -0.262 0.000 2.803 262 D HA -0.197 4.443 4.640 0.000 0.000 0.233 262 D C -1.164 175.212 176.300 0.127 0.000 1.182 262 D CA 0.919 54.900 54.000 -0.032 0.000 0.726 262 D CB -0.963 39.944 40.800 0.179 0.000 0.987 262 D HN 0.550 nan 8.370 nan 0.000 0.412 263 I N 0.616 121.158 120.570 -0.047 0.000 2.800 263 I HA 0.343 4.513 4.170 0.000 0.000 0.294 263 I C -1.479 174.739 176.117 0.168 0.000 1.538 263 I CA -1.034 60.383 61.300 0.195 0.000 1.010 263 I CB 1.112 39.133 38.000 0.035 0.000 1.381 263 I HN -0.029 nan 8.210 nan 0.000 0.462 264 Y N 5.910 126.441 120.300 0.385 0.000 2.320 264 Y HA 0.616 5.166 4.550 0.000 0.000 0.334 264 Y C -0.783 175.301 175.900 0.307 0.000 1.055 264 Y CA 0.129 58.425 58.100 0.327 0.000 1.143 264 Y CB 1.518 40.173 38.460 0.325 0.000 1.193 264 Y HN 0.400 nan 8.280 nan 0.000 0.477 265 F N 1.130 121.160 119.950 0.133 0.000 2.641 265 F HA 0.582 5.109 4.527 0.000 0.000 0.308 265 F C -0.027 175.780 175.800 0.012 0.000 1.105 265 F CA -1.140 56.886 58.000 0.044 0.000 0.964 265 F CB 1.567 40.557 39.000 -0.016 0.000 1.294 265 F HN 0.504 nan 8.300 nan 0.000 0.442 266 G N 3.544 112.066 108.800 -0.463 0.000 2.334 266 G HA2 0.504 4.464 3.960 0.000 0.000 0.261 266 G HA3 0.504 4.464 3.960 0.000 0.000 0.261 266 G C -1.068 173.708 174.900 -0.207 0.000 1.257 266 G CA 0.279 45.189 45.100 -0.317 0.000 0.935 266 G HN 1.129 nan 8.290 nan 0.000 0.480 267 V N 0.574 120.450 119.914 -0.063 0.000 3.159 267 V HA 0.779 4.899 4.120 0.000 0.000 0.308 267 V C -2.907 173.176 176.094 -0.018 0.000 1.190 267 V CA -3.042 59.242 62.300 -0.025 0.000 1.037 267 V CB 2.316 34.214 31.823 0.124 0.000 1.060 267 V HN 0.438 nan 8.190 nan 0.000 0.437 268 P HA 0.481 nan 4.420 nan 0.000 0.276 268 P C -0.570 176.738 177.300 0.012 0.000 1.243 268 P CA 0.063 63.150 63.100 -0.022 0.000 0.768 268 P CB 1.107 32.778 31.700 -0.048 0.000 0.856 269 V N 1.593 121.508 119.914 0.003 0.000 3.160 269 V HA 0.581 4.701 4.120 0.000 0.000 0.310 269 V C -0.867 175.230 176.094 0.004 0.000 1.181 269 V CA -1.127 61.181 62.300 0.013 0.000 1.047 269 V CB 2.193 34.032 31.823 0.026 0.000 1.068 269 V HN 0.218 nan 8.190 nan 0.000 0.441 270 I N 2.583 123.158 120.570 0.008 0.000 2.328 270 I HA 0.424 4.594 4.170 0.000 0.000 0.287 270 I C -0.919 175.204 176.117 0.010 0.000 1.012 270 I CA -0.496 60.806 61.300 0.005 0.000 1.195 270 I CB 1.514 39.516 38.000 0.004 0.000 1.350 270 I HN 0.518 nan 8.210 nan 0.000 0.464 271 L N 7.318 128.545 121.223 0.008 0.000 2.272 271 L HA 0.817 5.157 4.340 0.000 0.000 0.289 271 L C 0.103 176.979 176.870 0.010 0.000 1.032 271 L CA 0.414 55.262 54.840 0.012 0.000 0.810 271 L CB 1.110 43.175 42.059 0.010 0.000 1.205 271 L HN 0.637 nan 8.230 nan 0.000 0.422 272 G N 2.384 111.192 108.800 0.014 0.000 3.058 272 G HA2 0.521 4.481 3.960 0.000 0.000 0.282 272 G HA3 0.521 4.481 3.960 0.000 0.000 0.282 272 G C 0.233 175.142 174.900 0.015 0.000 1.248 272 G CA -0.034 45.073 45.100 0.011 0.000 0.822 272 G HN 0.745 nan 8.290 nan 0.000 0.579 273 A N -0.840 121.987 122.820 0.012 0.000 1.978 273 A HA 0.195 4.515 4.320 0.000 0.000 0.220 273 A C 2.212 179.805 177.584 0.016 0.000 1.170 273 A CA 2.390 54.435 52.037 0.013 0.000 0.636 273 A CB -0.728 18.276 19.000 0.008 0.000 0.810 273 A HN 1.425 nan 8.150 nan 0.000 0.448 274 G N -1.949 106.860 108.800 0.015 0.000 3.181 274 G HA2 0.440 4.401 3.960 0.000 0.000 0.219 274 G HA3 0.440 4.401 3.960 0.000 0.000 0.219 274 G C 1.035 175.953 174.900 0.030 0.000 1.182 274 G CA 0.628 45.738 45.100 0.017 0.000 0.791 274 G HN 1.497 nan 8.290 nan 0.000 0.537 275 G N -0.448 108.373 108.800 0.035 0.000 2.509 275 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 275 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 275 G C 0.078 175.005 174.900 0.044 0.000 1.152 275 G CA -0.120 45.009 45.100 0.049 0.000 0.951 275 G HN 0.762 nan 8.290 nan 0.000 0.559 276 V N 2.212 122.160 119.914 0.056 0.000 2.421 276 V HA 0.263 4.383 4.120 0.000 0.000 0.271 276 V C 1.286 177.401 176.094 0.035 0.000 1.031 276 V CA 1.488 63.818 62.300 0.049 0.000 1.032 276 V CB 0.920 32.782 31.823 0.065 0.000 1.009 276 V HN 0.691 nan 8.190 nan 0.000 0.477 277 E N 3.670 123.885 120.200 0.025 0.000 2.472 277 E HA 0.191 4.541 4.350 0.000 0.000 0.196 277 E C 0.476 177.083 176.600 0.012 0.000 1.033 277 E CA 0.050 56.460 56.400 0.016 0.000 0.886 277 E CB 0.708 30.415 29.700 0.012 0.000 0.944 277 E HN 0.619 nan 8.360 nan 0.000 0.492 278 K N 0.918 121.326 120.400 0.014 0.000 2.600 278 K HA 0.275 4.595 4.320 0.000 0.000 0.262 278 K C -1.918 174.689 176.600 0.012 0.000 0.935 278 K CA -0.376 55.915 56.287 0.007 0.000 0.866 278 K CB 1.296 33.796 32.500 0.001 0.000 1.354 278 K HN -0.102 nan 8.250 nan 0.000 0.419 279 I N 5.865 126.441 120.570 0.008 0.000 2.328 279 I HA 0.256 4.426 4.170 0.000 0.000 0.287 279 I C -0.120 176.001 176.117 0.006 0.000 1.012 279 I CA -0.867 60.447 61.300 0.023 0.000 1.195 279 I CB 0.991 39.007 38.000 0.027 0.000 1.350 279 I HN 0.399 nan 8.210 nan 0.000 0.464 280 L N 6.746 127.981 121.223 0.020 0.000 2.416 280 L HA 0.248 4.588 4.340 0.000 0.000 0.272 280 L C 0.237 177.106 176.870 -0.003 0.000 1.161 280 L CA -0.132 54.706 54.840 -0.003 0.000 0.845 280 L CB 0.205 42.259 42.059 -0.008 0.000 1.119 280 L HN 0.566 nan 8.230 nan 0.000 0.464 281 E N 4.455 124.589 120.200 -0.111 0.000 2.121 281 E HA 0.364 4.714 4.350 0.000 0.000 0.255 281 E C -0.949 175.565 176.600 -0.145 0.000 0.906 281 E CA -0.343 55.873 56.400 -0.306 0.000 0.745 281 E CB 1.199 30.669 29.700 -0.383 0.000 1.155 281 E HN 0.440 nan 8.360 nan 0.000 0.424 282 L N 4.507 125.741 121.223 0.017 0.000 2.397 282 L HA 0.277 4.617 4.340 0.000 0.000 0.271 282 L C -1.716 175.214 176.870 0.099 0.000 1.148 282 L CA -1.887 52.955 54.840 0.004 0.000 0.825 282 L CB 0.173 42.104 42.059 -0.213 0.000 1.117 282 L HN 0.287 nan 8.230 nan 0.000 0.456 283 P HA 0.217 nan 4.420 nan 0.000 0.266 283 P C -0.742 176.689 177.300 0.218 0.000 1.586 283 P CA -0.158 63.024 63.100 0.137 0.000 1.088 283 P CB 0.233 32.002 31.700 0.114 0.000 1.584 284 L N 3.481 124.831 121.223 0.212 0.000 2.371 284 L HA 0.236 4.576 4.340 0.000 0.000 0.272 284 L C 1.365 178.319 176.870 0.140 0.000 1.124 284 L CA -0.762 54.210 54.840 0.221 0.000 0.816 284 L CB 0.267 42.450 42.059 0.207 0.000 1.129 284 L HN 0.313 nan 8.230 nan 0.000 0.448 285 N N 0.764 119.534 118.700 0.117 0.000 2.327 285 N HA 0.045 4.785 4.740 0.000 0.000 0.257 285 N C 0.472 176.018 175.510 0.059 0.000 1.281 285 N CA -0.508 52.584 53.050 0.070 0.000 0.942 285 N CB 0.371 38.886 38.487 0.046 0.000 1.199 285 N HN 0.541 nan 8.380 nan 0.000 0.532 286 E N -0.570 119.654 120.200 0.041 0.000 2.058 286 E HA -0.240 4.110 4.350 0.000 0.000 0.194 286 E C 1.220 177.840 176.600 0.034 0.000 0.997 286 E CA 1.668 58.088 56.400 0.033 0.000 0.801 286 E CB -0.141 29.573 29.700 0.023 0.000 0.746 286 E HN 0.610 nan 8.360 nan 0.000 0.450 287 E N 1.021 121.240 120.200 0.032 0.000 2.051 287 E HA -0.181 4.169 4.350 0.000 0.000 0.192 287 E C 1.884 178.507 176.600 0.038 0.000 0.991 287 E CA 1.269 57.687 56.400 0.030 0.000 0.799 287 E CB -0.121 29.594 29.700 0.025 0.000 0.748 287 E HN 0.329 nan 8.360 nan 0.000 0.449 288 E N -0.269 119.961 120.200 0.051 0.000 2.106 288 E HA -0.124 4.226 4.350 0.000 0.000 0.192 288 E C 1.857 178.493 176.600 0.060 0.000 0.984 288 E CA 0.860 57.298 56.400 0.064 0.000 0.806 288 E CB -0.073 29.688 29.700 0.101 0.000 0.750 288 E HN 0.165 nan 8.360 nan 0.000 0.458 289 M N 0.367 120.004 119.600 0.062 0.000 2.229 289 M HA -0.046 4.434 4.480 0.000 0.000 0.264 289 M C 2.366 178.688 176.300 0.037 0.000 1.063 289 M CA 1.015 56.348 55.300 0.056 0.000 1.114 289 M CB -0.875 31.759 32.600 0.056 0.000 1.387 289 M HN 0.130 nan 8.290 nan 0.000 0.420 290 A N 0.276 123.116 122.820 0.033 0.000 1.902 290 A HA -0.128 4.192 4.320 0.000 0.000 0.217 290 A C 2.282 179.883 177.584 0.029 0.000 1.181 290 A CA 1.242 53.294 52.037 0.025 0.000 0.623 290 A CB -0.821 18.193 19.000 0.023 0.000 0.818 290 A HN 0.465 nan 8.150 nan 0.000 0.443 291 L N -1.027 120.217 121.223 0.035 0.000 2.056 291 L HA -0.138 4.202 4.340 0.000 0.000 0.207 291 L C 2.629 179.533 176.870 0.056 0.000 1.078 291 L CA 1.403 56.266 54.840 0.039 0.000 0.749 291 L CB -0.498 41.582 42.059 0.034 0.000 0.901 291 L HN 0.516 nan 8.230 nan 0.000 0.433 292 L N -0.178 121.080 121.223 0.059 0.000 2.093 292 L HA -0.222 4.119 4.340 0.000 0.000 0.208 292 L C 2.110 179.004 176.870 0.040 0.000 1.085 292 L CA 1.648 56.540 54.840 0.087 0.000 0.755 292 L CB -0.282 41.801 42.059 0.040 0.000 0.904 292 L HN 0.317 nan 8.230 nan 0.000 0.435 293 N N -0.391 118.314 118.700 0.008 0.000 2.120 293 N HA -0.166 4.574 4.740 0.000 0.000 0.188 293 N C 1.878 177.389 175.510 0.001 0.000 1.024 293 N CA 1.059 54.097 53.050 -0.020 0.000 0.852 293 N CB -0.226 38.254 38.487 -0.011 0.000 1.003 293 N HN 0.471 nan 8.380 nan 0.000 0.424 294 A N 0.328 123.163 122.820 0.025 0.000 1.930 294 A HA -0.141 4.179 4.320 0.000 0.000 0.217 294 A C 2.261 179.880 177.584 0.058 0.000 1.175 294 A CA 1.638 53.694 52.037 0.033 0.000 0.627 294 A CB -0.703 18.316 19.000 0.032 0.000 0.815 294 A HN 0.296 nan 8.150 nan 0.000 0.443 295 S N -0.172 115.587 115.700 0.099 0.000 2.355 295 S HA -0.012 4.458 4.470 0.000 0.000 0.222 295 S C 2.193 176.935 174.600 0.237 0.000 1.031 295 S CA 1.518 59.822 58.200 0.174 0.000 0.993 295 S CB -0.512 62.840 63.200 0.253 0.000 0.859 295 S HN 0.848 nan 8.310 nan 0.000 0.453 296 A N 1.319 124.226 122.820 0.145 0.000 1.978 296 A HA -0.100 4.220 4.320 0.000 0.000 0.220 296 A C 2.139 179.725 177.584 0.003 0.000 1.170 296 A CA 1.860 53.874 52.037 -0.038 0.000 0.636 296 A CB -0.669 18.128 19.000 -0.339 0.000 0.810 296 A HN 0.673 nan 8.150 nan 0.000 0.448 297 K N -0.356 120.052 120.400 0.014 0.000 2.057 297 K HA -0.047 4.273 4.320 0.000 0.000 0.206 297 K C 2.149 178.766 176.600 0.029 0.000 1.050 297 K CA 1.144 57.437 56.287 0.009 0.000 0.935 297 K CB -0.302 32.203 32.500 0.009 0.000 0.715 297 K HN 0.364 nan 8.250 nan 0.000 0.439 298 A N 0.552 123.404 122.820 0.054 0.000 1.898 298 A HA -0.070 4.250 4.320 0.000 0.000 0.216 298 A C 2.192 179.816 177.584 0.066 0.000 1.181 298 A CA 1.353 53.423 52.037 0.055 0.000 0.620 298 A CB -0.495 18.541 19.000 0.060 0.000 0.819 298 A HN 0.165 nan 8.150 nan 0.000 0.442 299 V N 0.162 120.141 119.914 0.110 0.000 2.358 299 V HA -0.225 3.896 4.120 0.000 0.000 0.246 299 V C 2.660 178.796 176.094 0.071 0.000 1.047 299 V CA 2.298 64.674 62.300 0.127 0.000 1.035 299 V CB -0.823 31.160 31.823 0.266 0.000 0.658 299 V HN 0.643 nan 8.190 nan 0.000 0.452 300 R N 1.299 121.825 120.500 0.043 0.000 2.081 300 R HA -0.105 4.235 4.340 0.000 0.000 0.235 300 R C 2.168 178.462 176.300 -0.011 0.000 1.131 300 R CA 1.981 58.080 56.100 -0.002 0.000 0.960 300 R CB -1.027 29.262 30.300 -0.018 0.000 0.856 300 R HN 0.424 nan 8.270 nan 0.000 0.436 301 A N -0.796 122.026 122.820 0.003 0.000 1.908 301 A HA -0.159 4.161 4.320 0.000 0.000 0.218 301 A C 2.208 179.790 177.584 -0.003 0.000 1.181 301 A CA 2.163 54.200 52.037 0.000 0.000 0.627 301 A CB -1.056 17.950 19.000 0.009 0.000 0.818 301 A HN 0.498 nan 8.150 nan 0.000 0.445 302 T N -0.016 114.542 114.554 0.007 0.000 2.821 302 T HA -0.039 4.311 4.350 0.000 0.000 0.267 302 T C 1.823 176.511 174.700 -0.019 0.000 1.046 302 T CA 1.129 63.232 62.100 0.006 0.000 1.139 302 T CB -0.292 68.591 68.868 0.026 0.000 0.871 302 T HN 0.363 nan 8.240 nan 0.000 0.454 303 L N 0.888 122.085 121.223 -0.044 0.000 2.083 303 L HA -0.138 4.202 4.340 0.000 0.000 0.209 303 L C 2.119 178.917 176.870 -0.120 0.000 1.083 303 L CA 1.553 56.318 54.840 -0.125 0.000 0.752 303 L CB -0.325 41.622 42.059 -0.187 0.000 0.899 303 L HN 0.193 nan 8.230 nan 0.000 0.433 304 D N -0.941 119.415 120.400 -0.073 0.000 2.117 304 D HA -0.151 4.489 4.640 0.000 0.000 0.198 304 D C 2.043 178.324 176.300 -0.033 0.000 0.982 304 D CA 1.640 55.609 54.000 -0.051 0.000 0.828 304 D CB -0.143 40.638 40.800 -0.032 0.000 0.967 304 D HN 0.298 nan 8.370 nan 0.000 0.464 305 T N 1.539 116.079 114.554 -0.023 0.000 2.720 305 T HA -0.157 4.193 4.350 0.000 0.000 0.268 305 T C 1.938 176.631 174.700 -0.012 0.000 1.037 305 T CA 0.621 62.714 62.100 -0.012 0.000 1.144 305 T CB -0.294 68.571 68.868 -0.005 0.000 0.864 305 T HN 0.052 nan 8.240 nan 0.000 0.444 306 L N 1.100 122.311 121.223 -0.020 0.000 2.083 306 L HA 0.020 4.360 4.340 0.000 0.000 0.209 306 L C 2.068 178.934 176.870 -0.007 0.000 1.083 306 L CA 1.806 56.638 54.840 -0.012 0.000 0.752 306 L CB -0.422 41.626 42.059 -0.019 0.000 0.899 306 L HN 0.064 nan 8.230 nan 0.000 0.433 307 K N -0.689 119.697 120.400 -0.023 0.000 2.288 307 K HA -0.026 4.294 4.320 0.000 0.000 0.201 307 K C 1.908 178.511 176.600 0.005 0.000 1.048 307 K CA 1.130 57.415 56.287 -0.005 0.000 0.956 307 K CB -0.130 32.358 32.500 -0.020 0.000 0.746 307 K HN 0.572 nan 8.250 nan 0.000 0.461 308 S N 0.215 115.915 115.700 -0.001 0.000 2.593 308 S HA 0.111 4.581 4.470 0.000 0.000 0.217 308 S C 0.889 175.492 174.600 0.005 0.000 0.966 308 S CA -0.324 57.877 58.200 0.003 0.000 0.914 308 S CB -0.209 62.990 63.200 -0.000 0.000 0.776 308 S HN 0.043 nan 8.310 nan 0.000 0.523 309 L N 0.000 121.227 121.223 0.007 0.000 2.949 309 L HA 0.000 4.340 4.340 0.000 0.000 0.249 309 L CA 0.000 54.844 54.840 0.008 0.000 0.813 309 L CB 0.000 42.064 42.059 0.008 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502