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 1v3t_1_A DATA FIRST_RESID -4 DATA SEQUENCE SPEFXMVKAK SWTLKKHFQG KPTQSDFELK TVELPPLKNG EVLLEALFLS DATA SEQUENCE VDPYMRIASK RLKEGAVMMG QQVARVVESK NSAFPAGSIV LAQSGWTTHF DATA SEQUENCE ISDGKGLEKL LTEWPDKLPL SLALGTIGMP GLTAYFGLLE VcGVKGGETV DATA SEQUENCE LVSAAAGAVG SVVGQIAKLK GCKVVGAAGS DEKIAYLKQI GFDAAFNYKT DATA SEQUENCE VNSLEEALKK ASPDGYDcYF DNVGGEFLNT VLSQMKDFGK IAICGAISVY DATA SEQUENCE NRMDQLPPGP SPESIIYKQL RIEGFIVYRW QGDVREKALR DLMKWVLEGK DATA SEQUENCE IQYHEHVTKG FENMPAAFIE MLNGANLGKA VVTA 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 -4 S HA 0.000 nan 4.470 nan 0.000 0.327 -4 S C 0.000 174.578 174.600 -0.037 0.000 1.055 -4 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 -4 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 -3 P HA 0.327 nan 4.420 nan 0.000 0.265 -3 P C -1.033 176.127 177.300 -0.234 0.000 1.193 -3 P CA 0.338 63.333 63.100 -0.175 0.000 0.765 -3 P CB 0.315 31.946 31.700 -0.115 0.000 0.823 -2 E N 2.729 122.694 120.200 -0.391 0.000 2.133 -2 E HA 0.362 4.712 4.350 0.001 0.000 0.274 -2 E C -0.521 175.786 176.600 -0.490 0.000 0.930 -2 E CA -0.257 55.973 56.400 -0.283 0.000 0.770 -2 E CB 1.029 30.625 29.700 -0.172 0.000 1.104 -2 E HN 0.304 nan 8.360 nan 0.000 0.403 2 V N 4.148 124.012 119.914 -0.084 0.000 2.328 2 V HA 0.501 4.622 4.120 0.001 0.000 0.278 2 V C -0.393 175.581 176.094 -0.199 0.000 1.021 2 V CA -0.810 61.376 62.300 -0.191 0.000 0.838 2 V CB 1.494 33.183 31.823 -0.224 0.000 0.999 2 V HN 0.693 nan 8.190 nan 0.000 0.447 3 K N 3.952 124.221 120.400 -0.219 0.000 2.285 3 K HA 0.698 5.019 4.320 0.001 0.000 0.286 3 K C -0.048 176.455 176.600 -0.162 0.000 1.072 3 K CA -0.109 56.089 56.287 -0.149 0.000 0.913 3 K CB 1.500 33.939 32.500 -0.103 0.000 1.067 3 K HN 0.751 nan 8.250 nan 0.000 0.479 4 A N 4.253 127.022 122.820 -0.085 0.000 2.258 4 A HA 0.290 4.610 4.320 0.001 0.000 0.316 4 A C -0.573 176.990 177.584 -0.035 0.000 1.279 4 A CA -0.781 51.252 52.037 -0.007 0.000 0.876 4 A CB 0.395 19.418 19.000 0.038 0.000 1.170 4 A HN 0.656 nan 8.150 nan 0.000 0.520 5 K N 1.406 121.743 120.400 -0.106 0.000 2.130 5 K HA 0.656 4.977 4.320 0.001 0.000 0.268 5 K C -0.560 176.001 176.600 -0.064 0.000 0.983 5 K CA -0.200 56.015 56.287 -0.120 0.000 0.893 5 K CB 1.520 33.928 32.500 -0.153 0.000 1.066 5 K HN 0.631 nan 8.250 nan 0.000 0.450 6 S N 0.949 116.702 115.700 0.089 0.000 2.546 6 S HA 0.364 4.834 4.470 0.001 0.000 0.274 6 S C -1.552 173.156 174.600 0.180 0.000 1.121 6 S CA -0.902 57.464 58.200 0.276 0.000 0.887 6 S CB 0.866 64.182 63.200 0.193 0.000 1.094 6 S HN 0.470 nan 8.310 nan 0.000 0.474 7 W N 2.509 124.044 121.300 0.393 0.000 2.314 7 W HA 0.448 5.108 4.660 0.001 0.000 0.310 7 W C 0.527 177.108 176.519 0.105 0.000 1.075 7 W CA -0.466 57.022 57.345 0.237 0.000 1.253 7 W CB 1.316 30.956 29.460 0.300 0.000 1.238 7 W HN 0.654 nan 8.180 nan 0.000 0.440 8 T N 1.071 115.842 114.554 0.362 0.000 2.895 8 T HA 0.485 4.836 4.350 0.001 0.000 0.283 8 T C -0.861 173.895 174.700 0.093 0.000 1.014 8 T CA -1.024 61.161 62.100 0.143 0.000 1.037 8 T CB 1.630 70.546 68.868 0.079 0.000 1.006 8 T HN 0.265 nan 8.240 nan 0.000 0.468 9 L N 2.835 123.991 121.223 -0.110 0.000 2.363 9 L HA 0.373 4.713 4.340 0.001 0.000 0.286 9 L C 1.434 178.138 176.870 -0.276 0.000 1.106 9 L CA 0.122 54.776 54.840 -0.309 0.000 0.859 9 L CB 0.006 41.798 42.059 -0.446 0.000 1.223 9 L HN 0.900 nan 8.230 nan 0.000 0.446 10 K N 3.963 124.232 120.400 -0.218 0.000 2.007 10 K HA -0.057 4.264 4.320 0.001 0.000 0.206 10 K C 0.292 176.740 176.600 -0.254 0.000 1.047 10 K CA 1.051 57.242 56.287 -0.160 0.000 0.937 10 K CB 0.227 32.693 32.500 -0.058 0.000 0.718 10 K HN 0.612 nan 8.250 nan 0.000 0.438 11 K N 0.462 120.672 120.400 -0.316 0.000 2.427 11 K HA 0.126 4.446 4.320 0.001 0.000 0.252 11 K C -1.134 175.197 176.600 -0.449 0.000 0.931 11 K CA -0.778 55.313 56.287 -0.326 0.000 0.793 11 K CB 1.086 33.488 32.500 -0.164 0.000 1.211 11 K HN 0.113 nan 8.250 nan 0.000 0.426 12 H N 2.261 121.119 119.070 -0.353 0.000 2.998 12 H HA -0.037 4.519 4.556 0.001 0.000 0.353 12 H C -0.234 174.889 175.328 -0.342 0.000 1.099 12 H CA 0.790 56.562 56.048 -0.460 0.000 1.393 12 H CB 0.104 29.714 29.762 -0.252 0.000 1.343 12 H HN 0.301 nan 8.280 nan 0.000 0.609 13 F N 1.102 121.087 119.950 0.058 0.000 2.472 13 F HA 0.142 4.669 4.527 0.001 0.000 0.364 13 F C 1.080 176.894 175.800 0.023 0.000 1.090 13 F CA -0.168 57.841 58.000 0.015 0.000 1.188 13 F CB 0.256 39.273 39.000 0.029 0.000 1.105 13 F HN 0.238 nan 8.300 nan 0.000 0.536 14 Q N 2.516 122.437 119.800 0.201 0.000 2.372 14 Q HA 0.492 4.832 4.340 0.001 0.000 0.259 14 Q C 0.800 176.862 176.000 0.103 0.000 0.993 14 Q CA -0.089 55.784 55.803 0.116 0.000 0.854 14 Q CB 1.725 30.509 28.738 0.077 0.000 1.231 14 Q HN 0.990 nan 8.270 nan 0.000 0.462 15 G N 3.503 112.356 108.800 0.088 0.000 2.556 15 G HA2 -0.330 3.630 3.960 0.001 0.000 0.283 15 G HA3 -0.330 3.630 3.960 0.001 0.000 0.283 15 G C -0.521 174.404 174.900 0.043 0.000 1.177 15 G CA -0.411 44.724 45.100 0.059 0.000 0.978 15 G HN 0.545 nan 8.290 nan 0.000 0.554 16 K N 2.160 122.566 120.400 0.009 0.000 2.322 16 K HA 0.429 4.750 4.320 0.001 0.000 0.283 16 K C -2.392 174.178 176.600 -0.051 0.000 1.042 16 K CA -1.172 55.086 56.287 -0.048 0.000 0.958 16 K CB 0.921 33.392 32.500 -0.050 0.000 0.984 16 K HN 0.181 nan 8.250 nan 0.000 0.473 17 P HA -0.024 nan 4.420 nan 0.000 0.268 17 P C -0.636 176.678 177.300 0.024 0.000 1.205 17 P CA -0.023 62.955 63.100 -0.203 0.000 0.771 17 P CB 0.725 32.001 31.700 -0.706 0.000 0.858 18 T N -1.111 113.536 114.554 0.156 0.000 2.924 18 T HA 0.263 4.613 4.350 0.001 0.000 0.291 18 T C 0.978 175.843 174.700 0.275 0.000 1.045 18 T CA -0.567 61.629 62.100 0.161 0.000 1.015 18 T CB 1.640 70.572 68.868 0.106 0.000 1.103 18 T HN 0.143 nan 8.240 nan 0.000 0.496 19 Q N 1.416 121.351 119.800 0.225 0.000 2.133 19 Q HA -0.137 4.203 4.340 0.001 0.000 0.208 19 Q C 2.193 178.363 176.000 0.283 0.000 0.991 19 Q CA 2.524 58.481 55.803 0.256 0.000 0.867 19 Q CB -1.072 27.740 28.738 0.124 0.000 0.911 19 Q HN 0.792 nan 8.270 nan 0.000 0.417 20 S N 0.687 116.495 115.700 0.179 0.000 2.440 20 S HA -0.127 4.343 4.470 0.001 0.000 0.238 20 S C 0.884 175.538 174.600 0.090 0.000 1.010 20 S CA 1.130 59.408 58.200 0.131 0.000 0.972 20 S CB -0.277 62.974 63.200 0.085 0.000 0.774 20 S HN 0.487 nan 8.310 nan 0.000 0.501 21 D N 0.185 120.618 120.400 0.056 0.000 2.363 21 D HA 0.126 4.766 4.640 0.001 0.000 0.220 21 D C -0.214 175.845 176.300 -0.401 0.000 0.994 21 D CA 0.531 54.420 54.000 -0.185 0.000 0.890 21 D CB 0.002 40.709 40.800 -0.155 0.000 0.906 21 D HN 0.338 nan 8.370 nan 0.000 0.530 22 F N 0.189 120.203 119.950 0.105 0.000 2.546 22 F HA 0.386 4.914 4.527 0.001 0.000 0.320 22 F C 0.326 176.301 175.800 0.292 0.000 1.076 22 F CA -1.115 56.970 58.000 0.141 0.000 0.928 22 F CB 2.113 41.108 39.000 -0.008 0.000 1.189 22 F HN -0.392 nan 8.300 nan 0.000 0.465 23 E N 2.847 123.401 120.200 0.589 0.000 2.274 23 E HA 0.359 4.709 4.350 0.001 0.000 0.269 23 E C -1.678 175.109 176.600 0.313 0.000 0.891 23 E CA -0.721 55.936 56.400 0.429 0.000 0.784 23 E CB 1.826 31.643 29.700 0.195 0.000 1.225 23 E HN 0.738 nan 8.360 nan 0.000 0.412 24 L N 4.372 125.599 121.223 0.007 0.000 2.453 24 L HA 0.296 4.636 4.340 0.001 0.000 0.272 24 L C -0.490 176.279 176.870 -0.169 0.000 1.182 24 L CA 0.445 54.985 54.840 -0.500 0.000 0.858 24 L CB 0.335 41.964 42.059 -0.716 0.000 1.120 24 L HN 0.522 nan 8.230 nan 0.000 0.474 25 K N 2.748 123.065 120.400 -0.139 0.000 2.426 25 K HA 0.540 4.860 4.320 0.001 0.000 0.251 25 K C -1.448 175.123 176.600 -0.049 0.000 0.941 25 K CA -0.599 55.658 56.287 -0.050 0.000 0.808 25 K CB 2.050 34.550 32.500 0.001 0.000 1.265 25 K HN 0.553 nan 8.250 nan 0.000 0.432 26 T N 1.976 116.509 114.554 -0.035 0.000 2.848 26 T HA 0.463 4.814 4.350 0.001 0.000 0.285 26 T C -1.339 173.348 174.700 -0.022 0.000 0.995 26 T CA -0.618 61.462 62.100 -0.034 0.000 0.970 26 T CB 1.544 70.388 68.868 -0.040 0.000 0.976 26 T HN 0.264 nan 8.240 nan 0.000 0.441 27 V N 2.476 122.378 119.914 -0.021 0.000 2.638 27 V HA 0.384 4.504 4.120 0.001 0.000 0.306 27 V C -0.062 176.012 176.094 -0.033 0.000 1.052 27 V CA -0.991 61.297 62.300 -0.020 0.000 0.885 27 V CB 2.035 33.855 31.823 -0.005 0.000 0.999 27 V HN 0.909 nan 8.190 nan 0.000 0.424 28 E N 3.262 123.440 120.200 -0.037 0.000 2.324 28 E HA 0.297 4.647 4.350 0.001 0.000 0.271 28 E C -1.113 175.456 176.600 -0.051 0.000 1.028 28 E CA -0.646 55.725 56.400 -0.048 0.000 0.890 28 E CB 0.912 30.587 29.700 -0.042 0.000 1.004 28 E HN 0.399 nan 8.360 nan 0.000 0.431 29 L N 7.394 128.578 121.223 -0.064 0.000 2.349 29 L HA 0.311 4.652 4.340 0.001 0.000 0.275 29 L C -1.820 175.011 176.870 -0.064 0.000 1.115 29 L CA -1.690 53.110 54.840 -0.068 0.000 0.820 29 L CB 0.570 42.581 42.059 -0.080 0.000 1.135 29 L HN 0.578 nan 8.230 nan 0.000 0.445 30 P HA 0.362 nan 4.420 nan 0.000 0.276 30 P C -2.680 174.585 177.300 -0.058 0.000 1.244 30 P CA -1.474 61.591 63.100 -0.058 0.000 0.801 30 P CB 0.025 31.689 31.700 -0.059 0.000 1.006 31 P HA 0.153 nan 4.420 nan 0.000 0.270 31 P C -0.121 177.152 177.300 -0.045 0.000 1.223 31 P CA -0.029 63.046 63.100 -0.042 0.000 0.785 31 P CB 0.322 32.001 31.700 -0.036 0.000 0.923 32 L N 2.009 123.210 121.223 -0.038 0.000 2.416 32 L HA 0.162 4.503 4.340 0.001 0.000 0.272 32 L C 0.949 177.801 176.870 -0.029 0.000 1.161 32 L CA 0.176 54.994 54.840 -0.038 0.000 0.845 32 L CB 0.114 42.158 42.059 -0.026 0.000 1.119 32 L HN 0.334 nan 8.230 nan 0.000 0.464 33 K N 1.974 122.355 120.400 -0.032 0.000 2.139 33 K HA 0.296 4.617 4.320 0.001 0.000 0.243 33 K C -0.382 176.210 176.600 -0.013 0.000 0.983 33 K CA -1.081 55.193 56.287 -0.023 0.000 0.890 33 K CB 0.781 33.265 32.500 -0.027 0.000 1.090 33 K HN 0.418 nan 8.250 nan 0.000 0.445 34 N N 0.800 119.496 118.700 -0.006 0.000 2.357 34 N HA -0.017 4.724 4.740 0.001 0.000 0.257 34 N C 0.793 176.308 175.510 0.009 0.000 1.250 34 N CA 1.406 54.459 53.050 0.003 0.000 0.862 34 N CB 0.641 39.130 38.487 0.004 0.000 1.066 34 N HN 0.881 nan 8.380 nan 0.000 0.468 35 G N 1.190 110.004 108.800 0.022 0.000 2.132 35 G HA2 -0.238 3.722 3.960 0.001 0.000 0.234 35 G HA3 -0.238 3.722 3.960 0.001 0.000 0.234 35 G C -0.114 174.804 174.900 0.031 0.000 0.989 35 G CA -0.022 45.100 45.100 0.036 0.000 0.676 35 G HN 0.608 nan 8.290 nan 0.000 0.522 36 E N -1.013 119.194 120.200 0.013 0.000 2.281 36 E HA 0.710 5.061 4.350 0.001 0.000 0.262 36 E C -0.069 176.526 176.600 -0.008 0.000 0.933 36 E CA -0.625 55.766 56.400 -0.015 0.000 0.809 36 E CB 2.851 32.525 29.700 -0.044 0.000 1.242 36 E HN 0.767 nan 8.360 nan 0.000 0.418 37 V N -0.880 119.010 119.914 -0.041 0.000 2.925 37 V HA 0.552 4.673 4.120 0.001 0.000 0.311 37 V C -0.927 175.140 176.094 -0.044 0.000 1.104 37 V CA -1.026 61.257 62.300 -0.029 0.000 0.954 37 V CB 1.701 33.499 31.823 -0.042 0.000 1.022 37 V HN 0.580 nan 8.190 nan 0.000 0.427 38 L N 4.252 125.466 121.223 -0.014 0.000 2.272 38 L HA 0.628 4.969 4.340 0.001 0.000 0.289 38 L C -1.008 175.881 176.870 0.032 0.000 1.032 38 L CA -0.586 54.255 54.840 0.001 0.000 0.810 38 L CB 1.328 43.394 42.059 0.011 0.000 1.205 38 L HN 0.706 nan 8.230 nan 0.000 0.422 39 L N 4.425 125.684 121.223 0.059 0.000 2.331 39 L HA 0.510 4.851 4.340 0.001 0.000 0.275 39 L C -0.323 176.561 176.870 0.024 0.000 1.022 39 L CA -0.509 54.359 54.840 0.047 0.000 0.812 39 L CB 1.955 44.052 42.059 0.063 0.000 1.257 39 L HN 0.566 nan 8.230 nan 0.000 0.435 40 E N 1.992 122.153 120.200 -0.065 0.000 2.182 40 E HA 0.510 4.861 4.350 0.001 0.000 0.258 40 E C -0.784 175.664 176.600 -0.254 0.000 0.879 40 E CA -0.781 55.465 56.400 -0.256 0.000 0.754 40 E CB 1.718 31.329 29.700 -0.150 0.000 1.162 40 E HN 0.695 nan 8.360 nan 0.000 0.419 41 A N 5.110 127.735 122.820 -0.325 0.000 2.546 41 A HA 0.120 4.440 4.320 0.001 0.000 0.243 41 A C 0.543 177.976 177.584 -0.251 0.000 1.063 41 A CA 0.209 52.111 52.037 -0.225 0.000 0.757 41 A CB 0.171 19.052 19.000 -0.198 0.000 0.991 41 A HN 0.870 nan 8.150 nan 0.000 0.503 42 L N 1.061 122.142 121.223 -0.237 0.000 2.433 42 L HA 0.332 4.672 4.340 0.001 0.000 0.200 42 L C -0.476 175.969 176.870 -0.708 0.000 1.059 42 L CA 0.461 55.027 54.840 -0.457 0.000 0.835 42 L CB 0.050 41.881 42.059 -0.380 0.000 1.076 42 L HN 0.637 nan 8.230 nan 0.000 0.481 43 F N 0.618 120.532 119.950 -0.060 0.000 2.557 43 F HA 0.545 5.072 4.527 0.001 0.000 0.316 43 F C -0.723 175.046 175.800 -0.051 0.000 1.141 43 F CA -0.695 57.275 58.000 -0.051 0.000 0.922 43 F CB 1.640 40.606 39.000 -0.056 0.000 1.194 43 F HN -0.277 nan 8.300 nan 0.000 0.443 44 L N 1.939 123.230 121.223 0.114 0.000 2.334 44 L HA 0.684 5.025 4.340 0.001 0.000 0.273 44 L C 0.120 176.968 176.870 -0.036 0.000 1.013 44 L CA -0.499 54.348 54.840 0.012 0.000 0.816 44 L CB 1.939 43.970 42.059 -0.046 0.000 1.278 44 L HN 0.562 nan 8.230 nan 0.000 0.431 45 S N 1.063 116.729 115.700 -0.056 0.000 2.509 45 S HA 0.828 5.298 4.470 0.001 0.000 0.297 45 S C -0.793 173.727 174.600 -0.135 0.000 1.118 45 S CA -0.647 57.527 58.200 -0.044 0.000 1.074 45 S CB 1.221 64.451 63.200 0.049 0.000 1.038 45 S HN 0.503 nan 8.310 nan 0.000 0.498 46 V N 1.766 121.623 119.914 -0.096 0.000 2.495 46 V HA 0.797 4.918 4.120 0.001 0.000 0.298 46 V C -1.268 174.879 176.094 0.089 0.000 1.031 46 V CA -0.782 61.477 62.300 -0.069 0.000 0.871 46 V CB 1.287 33.071 31.823 -0.065 0.000 0.988 46 V HN 0.834 nan 8.190 nan 0.000 0.432 47 D N 4.291 124.746 120.400 0.092 0.000 2.645 47 D HA 0.539 5.180 4.640 0.001 0.000 0.228 47 D C -2.326 174.063 176.300 0.149 0.000 1.148 47 D CA -1.379 52.685 54.000 0.106 0.000 0.860 47 D CB 2.710 43.583 40.800 0.122 0.000 1.548 47 D HN 0.234 nan 8.370 nan 0.000 0.460 48 P HA -0.209 nan 4.420 nan 0.000 0.216 48 P C 1.120 178.561 177.300 0.235 0.000 1.150 48 P CA 1.146 64.425 63.100 0.298 0.000 0.843 48 P CB -0.098 31.825 31.700 0.371 0.000 0.787 49 Y N -1.579 118.840 120.300 0.197 0.000 2.384 49 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 49 Y C 1.966 177.920 175.900 0.089 0.000 1.152 49 Y CA 0.932 59.066 58.100 0.058 0.000 1.258 49 Y CB -1.763 36.748 38.460 0.085 0.000 0.979 49 Y HN -0.109 nan 8.280 nan 0.000 0.549 50 M N 0.212 119.586 119.600 -0.376 0.000 2.202 50 M HA -0.168 4.313 4.480 0.001 0.000 0.262 50 M C 2.321 178.729 176.300 0.180 0.000 1.063 50 M CA 1.947 57.133 55.300 -0.191 0.000 1.097 50 M CB -0.266 32.123 32.600 -0.351 0.000 1.382 50 M HN 0.232 nan 8.290 nan 0.000 0.413 51 R N 1.127 121.835 120.500 0.345 0.000 2.105 51 R HA -0.059 4.282 4.340 0.001 0.000 0.239 51 R C 1.481 177.901 176.300 0.200 0.000 1.135 51 R CA 1.770 58.078 56.100 0.346 0.000 0.967 51 R CB -0.514 29.898 30.300 0.186 0.000 0.861 51 R HN 0.421 nan 8.270 nan 0.000 0.442 52 I N -0.732 119.847 120.570 0.015 0.000 2.556 52 I HA 0.047 4.218 4.170 0.001 0.000 0.251 52 I C 2.087 178.221 176.117 0.027 0.000 1.105 52 I CA 0.778 62.054 61.300 -0.040 0.000 1.436 52 I CB -0.384 37.489 38.000 -0.211 0.000 1.139 52 I HN 0.227 nan 8.210 nan 0.000 0.438 53 A N 1.057 123.923 122.820 0.078 0.000 2.076 53 A HA -0.206 4.114 4.320 0.001 0.000 0.220 53 A C 2.410 180.026 177.584 0.054 0.000 1.160 53 A CA 1.947 54.041 52.037 0.094 0.000 0.653 53 A CB -0.750 18.380 19.000 0.216 0.000 0.801 53 A HN 0.554 nan 8.150 nan 0.000 0.455 54 S N -0.081 115.661 115.700 0.070 0.000 2.442 54 S HA -0.160 4.311 4.470 0.001 0.000 0.236 54 S C 1.714 176.306 174.600 -0.013 0.000 1.007 54 S CA 1.349 59.562 58.200 0.022 0.000 0.965 54 S CB -0.314 62.949 63.200 0.104 0.000 0.773 54 S HN 0.647 nan 8.310 nan 0.000 0.504 55 K N 1.216 121.588 120.400 -0.048 0.000 2.097 55 K HA 0.039 4.359 4.320 0.001 0.000 0.205 55 K C 2.382 178.899 176.600 -0.139 0.000 1.050 55 K CA 1.192 57.362 56.287 -0.194 0.000 0.938 55 K CB -0.174 32.228 32.500 -0.163 0.000 0.718 55 K HN 0.419 nan 8.250 nan 0.000 0.442 56 R N 0.560 121.029 120.500 -0.053 0.000 2.280 56 R HA 0.006 4.346 4.340 0.001 0.000 0.207 56 R C 0.414 176.715 176.300 0.002 0.000 1.043 56 R CA 0.110 56.193 56.100 -0.028 0.000 1.006 56 R CB -0.262 30.027 30.300 -0.017 0.000 0.885 56 R HN 0.034 nan 8.270 nan 0.000 0.467 57 L N 1.818 123.055 121.223 0.023 0.000 2.397 57 L HA 0.076 4.416 4.340 0.001 0.000 0.271 57 L C 0.277 177.177 176.870 0.051 0.000 1.148 57 L CA 0.177 55.027 54.840 0.017 0.000 0.825 57 L CB 0.720 42.759 42.059 -0.033 0.000 1.117 57 L HN -0.238 nan 8.230 nan 0.000 0.456 58 K N 4.405 124.797 120.400 -0.014 0.000 2.258 58 K HA 0.142 4.463 4.320 0.001 0.000 0.284 58 K C -0.561 175.962 176.600 -0.127 0.000 1.051 58 K CA -0.217 56.047 56.287 -0.038 0.000 0.923 58 K CB 0.469 32.950 32.500 -0.031 0.000 1.046 58 K HN 0.625 nan 8.250 nan 0.000 0.474 59 E N 1.310 121.372 120.200 -0.231 0.000 2.558 59 E HA 0.014 4.364 4.350 0.001 0.000 0.255 59 E C 0.753 177.247 176.600 -0.176 0.000 0.968 59 E CA 1.168 57.379 56.400 -0.315 0.000 0.939 59 E CB 0.173 29.640 29.700 -0.388 0.000 0.921 59 E HN 0.929 nan 8.360 nan 0.000 0.477 60 G N 2.026 110.733 108.800 -0.155 0.000 2.278 60 G HA2 -0.238 3.722 3.960 0.001 0.000 0.210 60 G HA3 -0.238 3.722 3.960 0.001 0.000 0.210 60 G C 0.412 175.277 174.900 -0.057 0.000 1.000 60 G CA -0.223 44.827 45.100 -0.085 0.000 0.635 60 G HN 0.804 nan 8.290 nan 0.000 0.495 61 A N 0.323 123.099 122.820 -0.074 0.000 2.346 61 A HA 0.681 5.002 4.320 0.001 0.000 0.252 61 A C 0.810 178.366 177.584 -0.047 0.000 1.089 61 A CA 0.485 52.494 52.037 -0.047 0.000 0.797 61 A CB 0.622 19.592 19.000 -0.050 0.000 1.047 61 A HN 1.183 nan 8.150 nan 0.000 0.494 62 V N 3.259 123.165 119.914 -0.015 0.000 2.614 62 V HA 0.081 4.202 4.120 0.001 0.000 0.291 62 V C 0.724 176.752 176.094 -0.110 0.000 1.049 62 V CA -0.425 61.873 62.300 -0.004 0.000 1.038 62 V CB 0.755 32.619 31.823 0.068 0.000 0.980 62 V HN 0.831 nan 8.190 nan 0.000 0.481 63 M N 6.170 125.604 119.600 -0.277 0.000 2.250 63 M HA 0.146 4.627 4.480 0.001 0.000 0.337 63 M C 0.171 176.231 176.300 -0.400 0.000 1.161 63 M CA 0.246 55.171 55.300 -0.625 0.000 1.088 63 M CB 0.685 32.268 32.600 -1.695 0.000 1.639 63 M HN 0.743 nan 8.290 nan 0.000 0.447 64 M N 1.700 121.174 119.600 -0.211 0.000 2.228 64 M HA 0.737 5.217 4.480 0.001 0.000 0.326 64 M C 0.043 176.487 176.300 0.240 0.000 1.122 64 M CA -0.165 55.158 55.300 0.038 0.000 1.161 64 M CB 0.237 32.894 32.600 0.095 0.000 1.437 64 M HN 0.692 nan 8.290 nan 0.000 0.465 65 G N 1.141 110.113 108.800 0.287 0.000 2.358 65 G HA2 0.193 4.153 3.960 0.001 0.000 0.301 65 G HA3 0.193 4.153 3.960 0.001 0.000 0.301 65 G C -2.293 172.733 174.900 0.210 0.000 1.539 65 G CA -0.864 44.434 45.100 0.329 0.000 0.893 65 G HN 1.042 nan 8.290 nan 0.000 0.636 66 Q N -0.447 119.467 119.800 0.190 0.000 2.226 66 Q HA 0.691 5.032 4.340 0.001 0.000 0.256 66 Q C -0.202 175.842 176.000 0.073 0.000 0.962 66 Q CA -0.618 55.255 55.803 0.117 0.000 0.887 66 Q CB 1.417 30.241 28.738 0.143 0.000 1.282 66 Q HN 0.746 nan 8.270 nan 0.000 0.449 67 Q N -0.140 119.684 119.800 0.040 0.000 2.462 67 Q HA 0.605 4.945 4.340 0.001 0.000 0.285 67 Q C -1.601 174.413 176.000 0.023 0.000 1.035 67 Q CA -0.992 54.830 55.803 0.032 0.000 0.799 67 Q CB 1.689 30.436 28.738 0.014 0.000 1.452 67 Q HN 0.355 nan 8.270 nan 0.000 0.404 68 V N 1.137 121.080 119.914 0.048 0.000 2.383 68 V HA 0.795 4.916 4.120 0.001 0.000 0.275 68 V C -0.387 175.711 176.094 0.007 0.000 1.036 68 V CA 0.032 62.352 62.300 0.034 0.000 0.889 68 V CB 0.630 32.512 31.823 0.099 0.000 0.985 68 V HN 0.862 nan 8.190 nan 0.000 0.459 69 A N 5.629 128.435 122.820 -0.024 0.000 2.435 69 A HA 0.927 5.247 4.320 0.001 0.000 0.296 69 A C -0.535 177.025 177.584 -0.041 0.000 1.147 69 A CA -0.932 51.076 52.037 -0.049 0.000 0.775 69 A CB 1.731 20.703 19.000 -0.047 0.000 1.340 69 A HN 0.743 nan 8.150 nan 0.000 0.427 70 R N 0.487 120.957 120.500 -0.049 0.000 2.562 70 R HA 0.587 4.928 4.340 0.001 0.000 0.298 70 R C -1.646 174.649 176.300 -0.008 0.000 0.961 70 R CA -0.498 55.586 56.100 -0.027 0.000 0.881 70 R CB 1.670 31.947 30.300 -0.039 0.000 1.159 70 R HN 0.480 nan 8.270 nan 0.000 0.450 71 V N 5.925 125.849 119.914 0.016 0.000 2.397 71 V HA 0.019 4.140 4.120 0.001 0.000 0.262 71 V C 1.228 177.339 176.094 0.028 0.000 1.047 71 V CA -0.049 62.269 62.300 0.030 0.000 1.003 71 V CB 0.998 32.860 31.823 0.065 0.000 1.037 71 V HN 0.729 nan 8.190 nan 0.000 0.480 72 V N 3.921 123.852 119.914 0.028 0.000 2.302 72 V HA 0.014 4.135 4.120 0.001 0.000 0.243 72 V C 0.890 177.001 176.094 0.027 0.000 1.036 72 V CA 1.262 63.579 62.300 0.029 0.000 1.020 72 V CB -0.225 31.624 31.823 0.044 0.000 0.657 72 V HN 0.859 nan 8.190 nan 0.000 0.453 73 E N -0.676 119.541 120.200 0.028 0.000 2.288 73 E HA 0.635 4.985 4.350 0.001 0.000 0.268 73 E C -0.964 175.654 176.600 0.030 0.000 0.885 73 E CA -0.164 56.252 56.400 0.026 0.000 0.767 73 E CB 2.313 32.024 29.700 0.019 0.000 1.220 73 E HN 0.221 nan 8.360 nan 0.000 0.427 74 S N 1.253 116.974 115.700 0.035 0.000 2.540 74 S HA 0.393 4.863 4.470 0.001 0.000 0.275 74 S C -0.917 173.708 174.600 0.042 0.000 1.123 74 S CA -0.670 57.559 58.200 0.048 0.000 0.907 74 S CB 0.801 64.048 63.200 0.077 0.000 1.081 74 S HN 0.494 nan 8.310 nan 0.000 0.476 75 K N 2.511 122.937 120.400 0.045 0.000 2.860 75 K HA 0.271 4.592 4.320 0.001 0.000 0.204 75 K C -0.654 175.978 176.600 0.054 0.000 1.127 75 K CA -0.300 56.009 56.287 0.037 0.000 1.050 75 K CB 0.453 32.965 32.500 0.020 0.000 0.745 75 K HN 0.436 nan 8.250 nan 0.000 0.459 76 N N 0.996 119.748 118.700 0.087 0.000 2.549 76 N HA 0.013 4.753 4.740 0.001 0.000 0.281 76 N C 0.574 176.152 175.510 0.113 0.000 1.084 76 N CA -0.030 53.095 53.050 0.126 0.000 0.862 76 N CB 1.629 40.249 38.487 0.222 0.000 1.333 76 N HN 0.064 nan 8.380 nan 0.000 0.523 77 S N 2.088 117.820 115.700 0.054 0.000 2.440 77 S HA -0.171 4.300 4.470 0.001 0.000 0.240 77 S C 1.686 176.261 174.600 -0.042 0.000 1.014 77 S CA 1.131 59.339 58.200 0.012 0.000 0.980 77 S CB -0.096 63.103 63.200 -0.001 0.000 0.775 77 S HN 0.533 nan 8.310 nan 0.000 0.499 78 A N 0.313 123.076 122.820 -0.096 0.000 2.067 78 A HA 0.387 4.708 4.320 0.001 0.000 0.217 78 A C 0.508 177.746 177.584 -0.576 0.000 1.156 78 A CA 0.247 52.069 52.037 -0.358 0.000 0.683 78 A CB -0.345 18.355 19.000 -0.500 0.000 0.808 78 A HN 0.545 nan 8.150 nan 0.000 0.455 79 F N 0.145 120.103 119.950 0.013 0.000 2.550 79 F HA 0.368 4.896 4.527 0.001 0.000 0.348 79 F C -2.741 173.066 175.800 0.011 0.000 1.219 79 F CA -2.879 55.129 58.000 0.013 0.000 1.203 79 F CB 0.945 39.955 39.000 0.018 0.000 1.436 79 F HN -0.069 nan 8.300 nan 0.000 0.541 80 P HA 0.120 nan 4.420 nan 0.000 0.269 80 P C -0.120 177.229 177.300 0.081 0.000 1.215 80 P CA -0.214 62.931 63.100 0.075 0.000 0.780 80 P CB 0.743 32.465 31.700 0.036 0.000 0.898 81 A N 2.396 125.251 122.820 0.060 0.000 2.531 81 A HA 0.400 4.720 4.320 0.001 0.000 0.236 81 A C 1.566 179.174 177.584 0.040 0.000 1.062 81 A CA 0.916 52.982 52.037 0.048 0.000 0.760 81 A CB -1.448 17.573 19.000 0.035 0.000 0.995 81 A HN 0.875 nan 8.150 nan 0.000 0.501 82 G N 1.047 109.868 108.800 0.034 0.000 2.217 82 G HA2 -0.191 3.769 3.960 0.001 0.000 0.246 82 G HA3 -0.191 3.769 3.960 0.001 0.000 0.246 82 G C 0.625 175.542 174.900 0.029 0.000 0.990 82 G CA 0.827 45.942 45.100 0.025 0.000 0.627 82 G HN 2.174 nan 8.290 nan 0.000 0.522 83 S N 1.049 116.778 115.700 0.048 0.000 2.580 83 S HA 0.711 5.182 4.470 0.001 0.000 0.274 83 S C 0.382 175.010 174.600 0.047 0.000 1.329 83 S CA -0.719 57.514 58.200 0.055 0.000 1.036 83 S CB 1.621 64.874 63.200 0.089 0.000 0.919 83 S HN 0.451 nan 8.310 nan 0.000 0.515 84 I N 2.276 122.858 120.570 0.021 0.000 2.428 84 I HA 0.572 4.742 4.170 0.001 0.000 0.296 84 I C 0.228 176.354 176.117 0.014 0.000 0.985 84 I CA -0.659 60.634 61.300 -0.012 0.000 1.260 84 I CB 1.159 39.109 38.000 -0.083 0.000 1.389 84 I HN 0.627 nan 8.210 nan 0.000 0.484 85 V N 6.949 126.866 119.914 0.006 0.000 3.159 85 V HA 0.541 4.662 4.120 0.001 0.000 0.308 85 V C -1.060 175.030 176.094 -0.007 0.000 1.190 85 V CA -0.695 61.623 62.300 0.029 0.000 1.037 85 V CB 3.066 34.918 31.823 0.048 0.000 1.060 85 V HN 0.538 nan 8.190 nan 0.000 0.437 86 L N 4.108 125.336 121.223 0.009 0.000 2.307 86 L HA 0.915 5.255 4.340 0.001 0.000 0.284 86 L C -0.105 176.769 176.870 0.006 0.000 1.023 86 L CA -0.278 54.566 54.840 0.007 0.000 0.810 86 L CB 1.661 43.734 42.059 0.024 0.000 1.231 86 L HN 0.828 nan 8.230 nan 0.000 0.423 87 A N 2.450 125.264 122.820 -0.010 0.000 2.486 87 A HA 0.540 4.860 4.320 0.001 0.000 0.300 87 A C -0.630 176.925 177.584 -0.050 0.000 1.048 87 A CA -0.600 51.413 52.037 -0.039 0.000 0.696 87 A CB 1.713 20.668 19.000 -0.075 0.000 1.278 87 A HN 0.593 nan 8.150 nan 0.000 0.405 88 Q N 1.538 121.302 119.800 -0.059 0.000 2.620 88 Q HA 0.062 4.402 4.340 0.001 0.000 0.333 88 Q C 1.137 177.040 176.000 -0.161 0.000 1.017 88 Q CA 0.601 56.377 55.803 -0.046 0.000 0.962 88 Q CB 0.149 28.876 28.738 -0.018 0.000 1.297 88 Q HN 0.896 nan 8.270 nan 0.000 0.419 89 S N -1.599 113.921 115.700 -0.301 0.000 2.561 89 S HA 0.192 4.663 4.470 0.001 0.000 0.225 89 S C 1.111 175.498 174.600 -0.355 0.000 0.977 89 S CA 0.295 58.079 58.200 -0.694 0.000 0.926 89 S CB 0.028 62.648 63.200 -0.966 0.000 0.769 89 S HN 0.581 nan 8.310 nan 0.000 0.533 90 G N 0.715 109.481 108.800 -0.056 0.000 2.632 90 G HA2 -0.219 3.741 3.960 0.001 0.000 0.224 90 G HA3 -0.219 3.741 3.960 0.001 0.000 0.224 90 G C -0.962 174.166 174.900 0.381 0.000 1.341 90 G CA -0.379 44.828 45.100 0.179 0.000 0.880 90 G HN 0.416 nan 8.290 nan 0.000 0.566 91 W N 1.232 122.604 121.300 0.120 0.000 2.290 91 W HA 0.646 5.306 4.660 0.001 0.000 0.408 91 W C 0.822 177.624 176.519 0.471 0.000 0.966 91 W CA -0.070 57.451 57.345 0.293 0.000 1.579 91 W CB -0.001 29.611 29.460 0.253 0.000 1.662 91 W HN 0.706 nan 8.180 nan 0.000 0.341 92 T N 0.034 114.905 114.554 0.529 0.000 2.932 92 T HA 0.236 4.587 4.350 0.001 0.000 0.318 92 T C 1.155 175.718 174.700 -0.229 0.000 1.265 92 T CA 0.010 62.208 62.100 0.164 0.000 1.036 92 T CB 1.176 70.136 68.868 0.153 0.000 1.209 92 T HN 0.257 nan 8.240 nan 0.000 0.484 93 T N 1.012 115.185 114.554 -0.636 0.000 2.942 93 T HA 0.158 4.509 4.350 0.001 0.000 0.265 93 T C 0.475 174.824 174.700 -0.585 0.000 1.062 93 T CA 0.968 62.671 62.100 -0.663 0.000 1.139 93 T CB -0.292 68.185 68.868 -0.651 0.000 0.883 93 T HN 0.701 nan 8.240 nan 0.000 0.468 94 H N -0.764 118.233 119.070 -0.122 0.000 2.895 94 H HA 0.698 5.255 4.556 0.001 0.000 0.373 94 H C -1.768 173.637 175.328 0.129 0.000 1.174 94 H CA -1.149 54.889 56.048 -0.017 0.000 1.144 94 H CB 1.928 31.660 29.762 -0.051 0.000 1.793 94 H HN 0.259 nan 8.280 nan 0.000 0.551 95 F N 1.408 121.383 119.950 0.042 0.000 2.635 95 F HA 0.448 4.975 4.527 0.001 0.000 0.314 95 F C -1.774 174.021 175.800 -0.008 0.000 1.119 95 F CA -0.646 57.359 58.000 0.009 0.000 1.000 95 F CB 1.241 40.237 39.000 -0.008 0.000 1.278 95 F HN 0.418 nan 8.300 nan 0.000 0.446 96 I N 4.340 124.536 120.570 -0.624 0.000 2.331 96 I HA 0.387 4.558 4.170 0.001 0.000 0.292 96 I C -0.256 175.481 176.117 -0.632 0.000 0.998 96 I CA -0.303 60.720 61.300 -0.462 0.000 1.267 96 I CB 1.524 39.314 38.000 -0.350 0.000 1.386 96 I HN 0.517 nan 8.210 nan 0.000 0.476 97 S N 3.924 119.472 115.700 -0.253 0.000 2.542 97 S HA 0.253 4.723 4.470 0.001 0.000 0.293 97 S C 0.322 174.857 174.600 -0.109 0.000 1.089 97 S CA -0.799 57.325 58.200 -0.126 0.000 0.961 97 S CB 1.360 64.573 63.200 0.022 0.000 1.062 97 S HN 0.731 nan 8.310 nan 0.000 0.483 98 D N 2.028 122.388 120.400 -0.066 0.000 2.340 98 D HA 0.188 4.829 4.640 0.001 0.000 0.220 98 D C 1.239 177.534 176.300 -0.007 0.000 1.039 98 D CA 0.797 54.779 54.000 -0.030 0.000 0.866 98 D CB -0.142 40.652 40.800 -0.010 0.000 0.913 98 D HN 1.065 nan 8.370 nan 0.000 0.523 99 G N 0.885 109.632 108.800 -0.089 0.000 2.179 99 G HA2 -0.311 3.650 3.960 0.001 0.000 0.220 99 G HA3 -0.311 3.650 3.960 0.001 0.000 0.220 99 G C 1.020 175.936 174.900 0.027 0.000 0.990 99 G CA 0.313 45.332 45.100 -0.135 0.000 0.646 99 G HN 0.356 nan 8.290 nan 0.000 0.517 100 K N 0.174 120.596 120.400 0.037 0.000 1.970 100 K HA -0.040 4.281 4.320 0.001 0.000 0.225 100 K C 2.515 179.153 176.600 0.062 0.000 1.045 100 K CA 1.600 57.925 56.287 0.063 0.000 1.002 100 K CB -0.709 31.821 32.500 0.049 0.000 0.743 100 K HN 0.399 nan 8.250 nan 0.000 0.445 101 G N 1.409 110.234 108.800 0.041 0.000 2.882 101 G HA2 0.015 3.976 3.960 0.001 0.000 0.206 101 G HA3 0.015 3.976 3.960 0.001 0.000 0.206 101 G C 0.485 175.403 174.900 0.031 0.000 1.155 101 G CA -0.039 45.081 45.100 0.035 0.000 0.800 101 G HN 0.051 nan 8.290 nan 0.000 0.524 102 L N 0.597 121.825 121.223 0.008 0.000 2.416 102 L HA 0.309 4.649 4.340 0.001 0.000 0.272 102 L C 0.311 177.266 176.870 0.142 0.000 1.161 102 L CA -0.129 54.705 54.840 -0.010 0.000 0.845 102 L CB 1.069 42.940 42.059 -0.314 0.000 1.119 102 L HN 0.141 nan 8.230 nan 0.000 0.464 103 E N 4.187 124.462 120.200 0.126 0.000 2.185 103 E HA 0.245 4.596 4.350 0.001 0.000 0.261 103 E C -0.983 175.705 176.600 0.146 0.000 0.879 103 E CA -0.827 55.659 56.400 0.143 0.000 0.756 103 E CB 1.157 30.918 29.700 0.101 0.000 1.152 103 E HN 0.414 nan 8.360 nan 0.000 0.416 104 K N 3.202 123.702 120.400 0.167 0.000 2.448 104 K HA 0.050 4.370 4.320 0.001 0.000 0.278 104 K C 0.255 176.895 176.600 0.067 0.000 1.009 104 K CA -0.320 56.041 56.287 0.123 0.000 0.995 104 K CB 0.586 33.134 32.500 0.080 0.000 0.917 104 K HN 0.435 nan 8.250 nan 0.000 0.481 105 L N 3.210 124.447 121.223 0.023 0.000 2.483 105 L HA -0.003 4.337 4.340 0.001 0.000 0.275 105 L C 0.023 176.937 176.870 0.072 0.000 1.220 105 L CA 0.310 55.134 54.840 -0.027 0.000 0.833 105 L CB 0.306 42.261 42.059 -0.174 0.000 1.102 105 L HN 0.488 nan 8.230 nan 0.000 0.490 106 L N 3.384 124.712 121.223 0.175 0.000 2.601 106 L HA 0.010 4.351 4.340 0.001 0.000 0.277 106 L C 0.559 177.564 176.870 0.226 0.000 1.219 106 L CA 0.080 55.056 54.840 0.227 0.000 0.915 106 L CB 0.200 42.458 42.059 0.331 0.000 1.160 106 L HN 0.864 nan 8.230 nan 0.000 0.494 107 T N 0.934 115.566 114.554 0.131 0.000 2.900 107 T HA 0.068 4.418 4.350 0.001 0.000 0.307 107 T C 0.529 175.297 174.700 0.115 0.000 1.065 107 T CA -0.585 61.579 62.100 0.107 0.000 1.105 107 T CB 1.123 70.026 68.868 0.058 0.000 0.979 107 T HN 0.708 nan 8.240 nan 0.000 0.544 108 E N -1.393 118.871 120.200 0.107 0.000 2.868 108 E HA -0.149 4.202 4.350 0.001 0.000 0.278 108 E C -0.415 176.242 176.600 0.095 0.000 1.009 108 E CA 0.434 56.880 56.400 0.076 0.000 0.856 108 E CB -1.632 28.082 29.700 0.023 0.000 1.428 108 E HN 0.853 nan 8.360 nan 0.000 0.423 109 W N 2.355 123.649 121.300 -0.010 0.000 2.322 109 W HA 0.174 4.835 4.660 0.001 0.000 0.328 109 W C -2.041 174.474 176.519 -0.007 0.000 1.395 109 W CA -1.092 56.245 57.345 -0.013 0.000 1.267 109 W CB 0.278 29.733 29.460 -0.008 0.000 1.259 109 W HN -0.102 nan 8.180 nan 0.000 0.560 110 P HA 0.031 nan 4.420 nan 0.000 0.276 110 P C 0.516 177.855 177.300 0.065 0.000 1.230 110 P CA 0.094 63.132 63.100 -0.105 0.000 0.776 110 P CB 0.863 32.429 31.700 -0.223 0.000 0.888 111 D N 2.613 123.077 120.400 0.106 0.000 2.218 111 D HA -0.162 4.478 4.640 0.001 0.000 0.204 111 D C 1.520 177.892 176.300 0.119 0.000 0.976 111 D CA 1.230 55.315 54.000 0.141 0.000 0.853 111 D CB 0.017 40.874 40.800 0.095 0.000 0.939 111 D HN 0.587 nan 8.370 nan 0.000 0.481 112 K N 0.423 120.862 120.400 0.065 0.000 2.365 112 K HA -0.032 4.288 4.320 0.001 0.000 0.199 112 K C 0.811 177.458 176.600 0.078 0.000 1.045 112 K CA 0.429 56.753 56.287 0.061 0.000 0.962 112 K CB 0.072 32.593 32.500 0.034 0.000 0.759 112 K HN 0.125 nan 8.250 nan 0.000 0.469 113 L N 3.878 125.135 121.223 0.057 0.000 2.264 113 L HA 0.341 4.681 4.340 0.001 0.000 0.289 113 L C -2.199 174.832 176.870 0.269 0.000 1.044 113 L CA -2.561 52.317 54.840 0.063 0.000 0.807 113 L CB 1.080 43.005 42.059 -0.223 0.000 1.192 113 L HN -0.017 nan 8.230 nan 0.000 0.425 114 P HA 0.047 nan 4.420 nan 0.000 0.268 114 P C 0.829 178.174 177.300 0.076 0.000 1.205 114 P CA -0.249 62.901 63.100 0.083 0.000 0.771 114 P CB 1.116 32.789 31.700 -0.045 0.000 0.858 115 L N 2.088 123.276 121.223 -0.059 0.000 2.261 115 L HA -0.205 4.135 4.340 0.001 0.000 0.216 115 L C 2.475 179.116 176.870 -0.381 0.000 1.114 115 L CA 1.882 56.548 54.840 -0.289 0.000 0.777 115 L CB -0.988 40.966 42.059 -0.176 0.000 0.910 115 L HN 0.452 nan 8.230 nan 0.000 0.440 116 S N -0.178 115.121 115.700 -0.669 0.000 2.469 116 S HA -0.110 4.360 4.470 0.001 0.000 0.238 116 S C 1.827 176.278 174.600 -0.248 0.000 0.998 116 S CA 0.669 58.497 58.200 -0.620 0.000 0.957 116 S CB -0.545 62.072 63.200 -0.971 0.000 0.764 116 S HN 0.432 nan 8.310 nan 0.000 0.514 117 L N 0.944 122.090 121.223 -0.128 0.000 2.265 117 L HA -0.011 4.330 4.340 0.001 0.000 0.215 117 L C 2.889 179.819 176.870 0.100 0.000 1.117 117 L CA 0.938 55.761 54.840 -0.030 0.000 0.782 117 L CB -0.796 41.233 42.059 -0.050 0.000 0.914 117 L HN 0.477 nan 8.230 nan 0.000 0.441 118 A N -0.265 122.603 122.820 0.081 0.000 2.216 118 A HA -0.023 4.298 4.320 0.001 0.000 0.214 118 A C 2.002 179.604 177.584 0.030 0.000 1.160 118 A CA 0.956 53.022 52.037 0.048 0.000 0.725 118 A CB -0.305 18.564 19.000 -0.219 0.000 0.784 118 A HN 0.455 nan 8.150 nan 0.000 0.472 119 L N -2.429 118.800 121.223 0.011 0.000 2.693 119 L HA 0.293 4.633 4.340 0.001 0.000 0.235 119 L C 1.663 178.568 176.870 0.058 0.000 1.127 119 L CA 0.331 55.194 54.840 0.039 0.000 0.914 119 L CB 0.413 42.486 42.059 0.023 0.000 1.193 119 L HN 0.438 nan 8.230 nan 0.000 0.502 120 G N -1.118 107.710 108.800 0.045 0.000 2.710 120 G HA2 0.033 3.993 3.960 0.001 0.000 0.198 120 G HA3 0.033 3.993 3.960 0.001 0.000 0.198 120 G C 0.883 175.820 174.900 0.063 0.000 1.797 120 G CA 0.628 45.763 45.100 0.058 0.000 0.759 120 G HN -0.116 nan 8.290 nan 0.000 0.808 121 T N 1.457 116.037 114.554 0.043 0.000 2.699 121 T HA -0.067 4.283 4.350 0.001 0.000 0.268 121 T C 1.528 176.251 174.700 0.038 0.000 1.036 121 T CA 1.153 63.282 62.100 0.049 0.000 1.147 121 T CB -0.233 68.655 68.868 0.033 0.000 0.862 121 T HN 0.180 nan 8.240 nan 0.000 0.446 122 I N 1.270 121.860 120.570 0.034 0.000 3.478 122 I HA 0.435 4.606 4.170 0.001 0.000 0.347 122 I C 0.875 177.058 176.117 0.109 0.000 1.443 122 I CA -0.576 60.756 61.300 0.054 0.000 1.097 122 I CB 0.168 38.192 38.000 0.040 0.000 1.598 122 I HN 0.186 nan 8.210 nan 0.000 0.474 123 G N 0.266 109.114 108.800 0.081 0.000 2.815 123 G HA2 0.212 4.172 3.960 0.001 0.000 0.305 123 G HA3 0.212 4.172 3.960 0.001 0.000 0.305 123 G C 0.391 175.343 174.900 0.088 0.000 1.277 123 G CA -0.420 44.734 45.100 0.089 0.000 0.795 123 G HN -0.088 nan 8.290 nan 0.000 0.528 124 M N 0.348 120.008 119.600 0.099 0.000 2.113 124 M HA -0.080 4.400 4.480 0.001 0.000 0.255 124 M C -0.574 175.788 176.300 0.104 0.000 1.073 124 M CA 2.363 57.717 55.300 0.089 0.000 1.091 124 M CB -1.535 31.131 32.600 0.110 0.000 1.309 124 M HN 0.222 nan 8.290 nan 0.000 0.407 125 P HA -0.050 nan 4.420 nan 0.000 0.216 125 P C 1.428 178.810 177.300 0.137 0.000 1.153 125 P CA 2.057 65.242 63.100 0.142 0.000 0.848 125 P CB -0.556 31.224 31.700 0.133 0.000 0.787 126 G N -0.411 108.455 108.800 0.110 0.000 2.422 126 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 126 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 126 G C 1.452 176.414 174.900 0.104 0.000 1.140 126 G CA 0.431 45.591 45.100 0.100 0.000 0.775 126 G HN 0.220 nan 8.290 nan 0.000 0.545 127 L N 0.396 121.681 121.223 0.103 0.000 2.156 127 L HA -0.037 4.304 4.340 0.001 0.000 0.208 127 L C 3.125 180.169 176.870 0.290 0.000 1.095 127 L CA 1.271 56.190 54.840 0.132 0.000 0.770 127 L CB -0.663 41.508 42.059 0.188 0.000 0.914 127 L HN 0.155 nan 8.230 nan 0.000 0.439 128 T N 0.131 114.859 114.554 0.290 0.000 2.708 128 T HA -0.175 4.176 4.350 0.001 0.000 0.266 128 T C 2.037 177.043 174.700 0.509 0.000 1.037 128 T CA 1.402 63.771 62.100 0.448 0.000 1.146 128 T CB -0.199 68.890 68.868 0.369 0.000 0.865 128 T HN 0.437 nan 8.240 nan 0.000 0.435 129 A N 0.569 123.573 122.820 0.307 0.000 1.858 129 A HA -0.086 4.234 4.320 0.001 0.000 0.216 129 A C 2.071 179.696 177.584 0.068 0.000 1.190 129 A CA 1.644 53.743 52.037 0.103 0.000 0.617 129 A CB -1.222 17.746 19.000 -0.053 0.000 0.827 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N -0.585 119.648 120.300 -0.111 0.000 2.040 130 Y HA -0.315 4.235 4.550 0.001 0.000 0.275 130 Y C 2.053 177.688 175.900 -0.441 0.000 1.171 130 Y CA 2.547 60.474 58.100 -0.288 0.000 1.123 130 Y CB -0.411 37.776 38.460 -0.456 0.000 0.963 130 Y HN 0.286 nan 8.280 nan 0.000 0.493 131 F N -0.321 119.588 119.950 -0.068 0.000 2.163 131 F HA 0.020 4.547 4.527 0.001 0.000 0.297 131 F C 2.626 178.048 175.800 -0.630 0.000 1.094 131 F CA 1.338 58.970 58.000 -0.612 0.000 1.290 131 F CB -1.225 36.905 39.000 -1.450 0.000 1.017 131 F HN 0.103 nan 8.300 nan 0.000 0.483 132 G N -0.028 108.583 108.800 -0.314 0.000 2.432 132 G HA2 -0.171 3.789 3.960 0.001 0.000 0.219 132 G HA3 -0.171 3.789 3.960 0.001 0.000 0.219 132 G C 1.703 176.550 174.900 -0.088 0.000 1.135 132 G CA 0.524 45.253 45.100 -0.617 0.000 0.767 132 G HN 0.287 nan 8.290 nan 0.000 0.550 133 L N -0.089 121.177 121.223 0.072 0.000 2.071 133 L HA 0.227 4.567 4.340 0.001 0.000 0.201 133 L C 2.794 179.598 176.870 -0.110 0.000 1.076 133 L CA 1.029 55.882 54.840 0.020 0.000 0.755 133 L CB -0.452 41.555 42.059 -0.087 0.000 0.915 133 L HN 0.200 nan 8.230 nan 0.000 0.445 134 L N -0.740 120.341 121.223 -0.236 0.000 2.217 134 L HA -0.113 4.227 4.340 0.001 0.000 0.211 134 L C 2.477 179.259 176.870 -0.146 0.000 1.107 134 L CA 0.724 55.412 54.840 -0.255 0.000 0.783 134 L CB -0.297 41.474 42.059 -0.480 0.000 0.919 134 L HN 0.321 nan 8.230 nan 0.000 0.442 135 E N -0.347 119.776 120.200 -0.127 0.000 2.134 135 E HA -0.018 4.332 4.350 0.001 0.000 0.194 135 E C 2.299 178.913 176.600 0.023 0.000 0.937 135 E CA 0.682 57.085 56.400 0.005 0.000 0.874 135 E CB 0.088 29.846 29.700 0.095 0.000 0.853 135 E HN 0.146 nan 8.360 nan 0.000 0.471 136 V N 1.023 120.899 119.914 -0.063 0.000 2.229 136 V HA -0.261 3.859 4.120 0.001 0.000 0.243 136 V C 2.589 178.669 176.094 -0.024 0.000 1.042 136 V CA 1.635 63.898 62.300 -0.061 0.000 1.000 136 V CB -0.572 31.093 31.823 -0.265 0.000 0.637 136 V HN 0.313 nan 8.190 nan 0.000 0.446 137 c N 0.255 118.835 118.600 -0.034 0.000 2.435 137 c HA 0.203 4.774 4.570 0.001 0.000 0.279 137 c C 2.011 176.109 174.090 0.014 0.000 1.321 137 c CA 0.620 56.960 56.329 0.019 0.000 1.752 137 c CB -1.417 41.126 42.510 0.055 0.000 1.959 137 c HN 0.971 nan 8.230 nan 0.000 0.500 138 G N 0.899 109.692 108.800 -0.013 0.000 2.323 138 G HA2 -0.186 3.775 3.960 0.001 0.000 0.292 138 G HA3 -0.186 3.775 3.960 0.001 0.000 0.292 138 G C 0.122 175.010 174.900 -0.019 0.000 1.040 138 G CA 0.434 45.525 45.100 -0.014 0.000 0.942 138 G HN 1.137 nan 8.290 nan 0.000 0.506 139 V N -3.197 116.695 119.914 -0.036 0.000 2.872 139 V HA 0.593 4.713 4.120 0.001 0.000 0.307 139 V C 0.909 176.970 176.094 -0.054 0.000 1.072 139 V CA 0.674 62.950 62.300 -0.039 0.000 1.148 139 V CB 1.319 33.108 31.823 -0.057 0.000 0.954 139 V HN 0.332 nan 8.190 nan 0.000 0.490 140 K N 2.366 122.739 120.400 -0.043 0.000 2.644 140 K HA 0.487 4.807 4.320 0.001 0.000 0.198 140 K C 0.310 176.882 176.600 -0.047 0.000 1.113 140 K CA 0.262 56.523 56.287 -0.044 0.000 1.073 140 K CB 0.925 33.409 32.500 -0.027 0.000 0.811 140 K HN 1.564 nan 8.250 nan 0.000 0.508 141 G N -0.432 108.335 108.800 -0.055 0.000 2.911 141 G HA2 0.153 4.113 3.960 0.001 0.000 0.686 141 G HA3 0.153 4.113 3.960 0.001 0.000 0.686 141 G C 0.461 175.336 174.900 -0.041 0.000 1.136 141 G CA -0.296 44.770 45.100 -0.056 0.000 0.764 141 G HN 0.386 nan 8.290 nan 0.000 0.626 142 G N 0.791 109.565 108.800 -0.043 0.000 2.299 142 G HA2 -0.140 3.821 3.960 0.001 0.000 0.237 142 G HA3 -0.140 3.821 3.960 0.001 0.000 0.237 142 G C 0.465 175.353 174.900 -0.021 0.000 1.027 142 G CA 1.258 46.339 45.100 -0.031 0.000 0.619 142 G HN 1.555 nan 8.290 nan 0.000 0.513 143 E N 1.062 121.254 120.200 -0.014 0.000 2.408 143 E HA 0.514 4.864 4.350 0.001 0.000 0.259 143 E C 0.182 176.792 176.600 0.018 0.000 1.110 143 E CA 0.727 57.133 56.400 0.010 0.000 0.929 143 E CB 0.467 30.181 29.700 0.024 0.000 0.971 143 E HN 0.165 nan 8.360 nan 0.000 0.438 144 T N 1.288 115.872 114.554 0.050 0.000 2.758 144 T HA 0.411 4.761 4.350 0.001 0.000 0.285 144 T C -0.667 174.161 174.700 0.213 0.000 0.981 144 T CA -0.695 61.459 62.100 0.089 0.000 0.965 144 T CB 0.609 69.489 68.868 0.021 0.000 0.927 144 T HN 0.109 nan 8.240 nan 0.000 0.448 145 V N 5.004 125.031 119.914 0.188 0.000 2.435 145 V HA 0.488 4.608 4.120 0.001 0.000 0.290 145 V C -0.131 176.111 176.094 0.245 0.000 1.030 145 V CA -0.950 61.471 62.300 0.202 0.000 0.881 145 V CB 1.821 33.688 31.823 0.074 0.000 0.983 145 V HN 0.695 nan 8.190 nan 0.000 0.445 146 L N 5.365 126.734 121.223 0.242 0.000 2.322 146 L HA 0.755 5.096 4.340 0.001 0.000 0.281 146 L C -1.064 176.025 176.870 0.365 0.000 1.014 146 L CA -0.483 54.459 54.840 0.170 0.000 0.815 146 L CB 1.852 43.760 42.059 -0.252 0.000 1.247 146 L HN 0.540 nan 8.230 nan 0.000 0.421 147 V N 4.926 125.033 119.914 0.321 0.000 2.525 147 V HA 0.466 4.586 4.120 0.001 0.000 0.299 147 V C 0.011 176.245 176.094 0.234 0.000 1.034 147 V CA -0.306 62.168 62.300 0.290 0.000 0.863 147 V CB 2.317 34.239 31.823 0.164 0.000 0.999 147 V HN 0.951 nan 8.190 nan 0.000 0.423 148 S N 5.444 121.274 115.700 0.218 0.000 2.632 148 S HA 0.737 5.208 4.470 0.001 0.000 0.271 148 S C 0.801 175.331 174.600 -0.116 0.000 1.260 148 S CA 0.023 58.176 58.200 -0.078 0.000 1.010 148 S CB 1.516 64.593 63.200 -0.205 0.000 0.965 148 S HN 2.588 nan 8.310 nan 0.000 0.534 149 A N -0.273 122.400 122.820 -0.244 0.000 2.745 149 A HA -0.092 4.229 4.320 0.001 0.000 0.296 149 A C 1.543 179.081 177.584 -0.075 0.000 1.500 149 A CA 0.856 52.803 52.037 -0.148 0.000 0.766 149 A CB -2.256 16.679 19.000 -0.109 0.000 1.030 149 A HN 2.020 nan 8.150 nan 0.000 0.489 150 A N -0.755 122.007 122.820 -0.097 0.000 1.978 150 A HA 0.198 4.519 4.320 0.001 0.000 0.220 150 A C 2.191 179.705 177.584 -0.116 0.000 1.170 150 A CA 2.010 53.995 52.037 -0.086 0.000 0.636 150 A CB -0.516 18.361 19.000 -0.204 0.000 0.810 150 A HN 2.249 nan 8.150 nan 0.000 0.448 151 A N -0.730 122.025 122.820 -0.109 0.000 2.345 151 A HA 0.512 4.832 4.320 0.001 0.000 0.225 151 A C 1.275 178.848 177.584 -0.019 0.000 1.243 151 A CA 0.610 52.618 52.037 -0.050 0.000 0.875 151 A CB -0.710 18.246 19.000 -0.073 0.000 0.929 151 A HN 0.655 nan 8.150 nan 0.000 0.502 152 G N -2.032 106.762 108.800 -0.010 0.000 2.563 152 G HA2 0.427 4.387 3.960 0.001 0.000 0.283 152 G HA3 0.427 4.387 3.960 0.001 0.000 0.283 152 G C 1.180 176.112 174.900 0.054 0.000 1.309 152 G CA 0.118 45.224 45.100 0.011 0.000 1.022 152 G HN 0.467 nan 8.290 nan 0.000 0.501 153 A N -1.253 121.609 122.820 0.069 0.000 1.858 153 A HA 0.005 4.326 4.320 0.001 0.000 0.216 153 A C 2.514 180.154 177.584 0.094 0.000 1.190 153 A CA 2.151 54.243 52.037 0.093 0.000 0.617 153 A CB -0.765 18.295 19.000 0.099 0.000 0.827 153 A HN 0.497 nan 8.150 nan 0.000 0.443 154 V N -0.194 119.777 119.914 0.096 0.000 2.323 154 V HA -0.094 4.026 4.120 0.001 0.000 0.244 154 V C 2.857 178.942 176.094 -0.015 0.000 1.041 154 V CA 1.799 64.148 62.300 0.082 0.000 1.025 154 V CB -1.542 30.386 31.823 0.174 0.000 0.656 154 V HN 0.599 nan 8.190 nan 0.000 0.451 155 G N -0.462 108.342 108.800 0.006 0.000 2.442 155 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 155 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 155 G C 1.852 176.794 174.900 0.070 0.000 1.141 155 G CA 1.310 46.401 45.100 -0.014 0.000 0.763 155 G HN 0.492 nan 8.290 nan 0.000 0.554 156 S N -0.289 115.473 115.700 0.104 0.000 2.382 156 S HA -0.103 4.368 4.470 0.001 0.000 0.228 156 S C 2.517 177.209 174.600 0.153 0.000 1.027 156 S CA 1.205 59.516 58.200 0.185 0.000 0.991 156 S CB -0.162 63.161 63.200 0.204 0.000 0.823 156 S HN 0.217 nan 8.310 nan 0.000 0.469 157 V N 1.159 121.118 119.914 0.075 0.000 2.323 157 V HA -0.098 4.023 4.120 0.001 0.000 0.244 157 V C 2.297 178.352 176.094 -0.066 0.000 1.041 157 V CA 1.168 63.490 62.300 0.037 0.000 1.025 157 V CB -0.785 31.071 31.823 0.056 0.000 0.656 157 V HN 0.309 nan 8.190 nan 0.000 0.451 158 V N 1.303 121.113 119.914 -0.174 0.000 2.231 158 V HA -0.291 3.830 4.120 0.001 0.000 0.250 158 V C 2.698 178.639 176.094 -0.255 0.000 1.058 158 V CA 2.570 64.672 62.300 -0.330 0.000 1.022 158 V CB -1.596 29.838 31.823 -0.649 0.000 0.640 158 V HN 0.611 nan 8.190 nan 0.000 0.445 159 G N -1.409 107.284 108.800 -0.179 0.000 2.440 159 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 159 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 159 G C 1.499 176.127 174.900 -0.454 0.000 1.154 159 G CA 0.979 45.791 45.100 -0.480 0.000 0.767 159 G HN 0.591 nan 8.290 nan 0.000 0.552 160 Q N -0.421 119.251 119.800 -0.214 0.000 2.172 160 Q HA 0.132 4.473 4.340 0.001 0.000 0.200 160 Q C 2.591 178.422 176.000 -0.282 0.000 0.964 160 Q CA 0.562 56.246 55.803 -0.198 0.000 0.855 160 Q CB -0.060 28.638 28.738 -0.068 0.000 0.918 160 Q HN 0.522 nan 8.270 nan 0.000 0.444 161 I N 0.481 120.880 120.570 -0.284 0.000 2.353 161 I HA -0.198 3.972 4.170 0.001 0.000 0.248 161 I C 2.343 178.229 176.117 -0.385 0.000 1.119 161 I CA 0.677 61.733 61.300 -0.407 0.000 1.417 161 I CB -0.306 37.505 38.000 -0.315 0.000 1.078 161 I HN 0.136 nan 8.210 nan 0.000 0.421 162 A N 0.813 123.446 122.820 -0.313 0.000 1.933 162 A HA -0.182 4.138 4.320 0.001 0.000 0.218 162 A C 2.341 179.766 177.584 -0.265 0.000 1.175 162 A CA 1.392 53.270 52.037 -0.266 0.000 0.628 162 A CB -0.304 18.549 19.000 -0.245 0.000 0.814 162 A HN 0.212 nan 8.150 nan 0.000 0.444 163 K N -0.277 119.944 120.400 -0.298 0.000 2.025 163 K HA -0.117 4.204 4.320 0.001 0.000 0.207 163 K C 1.910 178.361 176.600 -0.248 0.000 1.049 163 K CA 1.596 57.729 56.287 -0.257 0.000 0.933 163 K CB -0.641 31.702 32.500 -0.261 0.000 0.714 163 K HN 0.637 nan 8.250 nan 0.000 0.438 164 L N -0.417 120.614 121.223 -0.320 0.000 2.362 164 L HA 0.007 4.347 4.340 0.001 0.000 0.219 164 L C 1.398 178.079 176.870 -0.315 0.000 1.134 164 L CA 1.570 56.197 54.840 -0.355 0.000 0.807 164 L CB -0.182 41.538 42.059 -0.566 0.000 0.927 164 L HN -0.178 nan 8.230 nan 0.000 0.447 165 K N 0.801 121.026 120.400 -0.291 0.000 2.374 165 K HA 0.367 4.688 4.320 0.001 0.000 0.196 165 K C 1.200 177.708 176.600 -0.152 0.000 1.023 165 K CA 0.593 56.749 56.287 -0.218 0.000 1.103 165 K CB 0.286 32.651 32.500 -0.225 0.000 0.848 165 K HN 0.518 nan 8.250 nan 0.000 0.528 166 G N 1.497 110.207 108.800 -0.150 0.000 2.132 166 G HA2 -0.240 3.721 3.960 0.001 0.000 0.228 166 G HA3 -0.240 3.721 3.960 0.001 0.000 0.228 166 G C 0.208 175.050 174.900 -0.098 0.000 1.000 166 G CA -0.001 45.032 45.100 -0.111 0.000 0.693 166 G HN 0.263 nan 8.290 nan 0.000 0.515 167 C N -0.136 119.094 119.300 -0.116 0.000 2.358 167 C HA 0.746 5.207 4.460 0.001 0.000 0.354 167 C C 0.800 175.735 174.990 -0.093 0.000 1.183 167 C CA -0.926 58.037 59.018 -0.091 0.000 2.150 167 C CB 1.560 29.244 27.740 -0.094 0.000 2.361 167 C HN 0.612 nan 8.230 nan 0.000 0.535 168 K N 1.233 121.600 120.400 -0.055 0.000 2.234 168 K HA 0.595 4.915 4.320 0.001 0.000 0.282 168 K C -1.241 175.342 176.600 -0.029 0.000 1.039 168 K CA -0.152 56.111 56.287 -0.041 0.000 0.928 168 K CB 0.548 33.039 32.500 -0.015 0.000 1.039 168 K HN 0.582 nan 8.250 nan 0.000 0.470 169 V N 4.505 124.377 119.914 -0.070 0.000 2.540 169 V HA 0.381 4.501 4.120 0.001 0.000 0.302 169 V C -0.706 175.424 176.094 0.060 0.000 1.035 169 V CA -1.022 61.220 62.300 -0.096 0.000 0.873 169 V CB 1.734 33.293 31.823 -0.441 0.000 0.992 169 V HN 0.520 nan 8.190 nan 0.000 0.428 170 V N 3.292 123.332 119.914 0.210 0.000 2.448 170 V HA 0.858 4.979 4.120 0.001 0.000 0.295 170 V C 0.568 176.887 176.094 0.375 0.000 1.025 170 V CA -0.159 62.348 62.300 0.346 0.000 0.859 170 V CB 1.746 33.839 31.823 0.450 0.000 0.988 170 V HN 1.019 nan 8.190 nan 0.000 0.431 171 G N 2.843 111.895 108.800 0.419 0.000 2.481 171 G HA2 0.793 4.754 3.960 0.001 0.000 0.315 171 G HA3 0.793 4.754 3.960 0.001 0.000 0.315 171 G C -1.004 173.792 174.900 -0.173 0.000 1.231 171 G CA -0.484 44.754 45.100 0.230 0.000 0.968 171 G HN 1.092 nan 8.290 nan 0.000 0.482 172 A N -0.068 122.590 122.820 -0.269 0.000 2.359 172 A HA 0.957 5.277 4.320 0.001 0.000 0.303 172 A C -0.047 177.372 177.584 -0.274 0.000 1.066 172 A CA 0.056 51.784 52.037 -0.515 0.000 0.730 172 A CB 1.464 20.116 19.000 -0.580 0.000 1.211 172 A HN 2.008 nan 8.150 nan 0.000 0.439 173 A N 0.898 123.636 122.820 -0.136 0.000 2.524 173 A HA 0.798 5.118 4.320 0.001 0.000 0.286 173 A C 0.726 178.377 177.584 0.112 0.000 1.203 173 A CA -0.081 51.957 52.037 0.003 0.000 0.736 173 A CB 0.668 19.609 19.000 -0.099 0.000 1.322 173 A HN 1.715 nan 8.150 nan 0.000 0.424 174 G N -0.405 108.423 108.800 0.047 0.000 3.141 174 G HA2 0.419 4.380 3.960 0.001 0.000 0.218 174 G HA3 0.419 4.380 3.960 0.001 0.000 0.218 174 G C 0.416 175.196 174.900 -0.200 0.000 1.170 174 G CA 1.036 46.017 45.100 -0.198 0.000 0.769 174 G HN 1.597 nan 8.290 nan 0.000 0.546 175 S N -1.458 114.162 115.700 -0.132 0.000 2.579 175 S HA 0.362 4.833 4.470 0.001 0.000 0.272 175 S C -0.124 174.428 174.600 -0.080 0.000 1.141 175 S CA -0.587 57.547 58.200 -0.110 0.000 0.843 175 S CB 1.900 65.039 63.200 -0.101 0.000 1.122 175 S HN -0.129 nan 8.310 nan 0.000 0.468 176 D N 1.258 121.621 120.400 -0.062 0.000 2.178 176 D HA -0.044 4.596 4.640 0.001 0.000 0.201 176 D C 1.550 177.828 176.300 -0.038 0.000 0.980 176 D CA 1.385 55.361 54.000 -0.040 0.000 0.842 176 D CB -0.051 40.731 40.800 -0.030 0.000 0.948 176 D HN 0.764 nan 8.370 nan 0.000 0.472 177 E N 0.711 120.881 120.200 -0.049 0.000 2.047 177 E HA -0.127 4.224 4.350 0.001 0.000 0.191 177 E C 1.992 178.567 176.600 -0.041 0.000 0.987 177 E CA 0.773 57.144 56.400 -0.048 0.000 0.799 177 E CB 0.037 29.696 29.700 -0.069 0.000 0.752 177 E HN 0.257 nan 8.360 nan 0.000 0.449 178 K N 0.306 120.667 120.400 -0.065 0.000 2.097 178 K HA -0.139 4.181 4.320 0.001 0.000 0.206 178 K C 2.059 178.631 176.600 -0.045 0.000 1.049 178 K CA 0.819 57.072 56.287 -0.057 0.000 0.933 178 K CB -0.073 32.371 32.500 -0.094 0.000 0.717 178 K HN 0.018 nan 8.250 nan 0.000 0.442 179 I N 1.346 121.879 120.570 -0.063 0.000 2.226 179 I HA -0.238 3.932 4.170 0.001 0.000 0.245 179 I C 2.317 178.404 176.117 -0.050 0.000 1.100 179 I CA 1.230 62.487 61.300 -0.070 0.000 1.374 179 I CB -0.657 37.323 38.000 -0.033 0.000 1.057 179 I HN 0.104 nan 8.210 nan 0.000 0.413 180 A N -0.884 121.925 122.820 -0.019 0.000 1.930 180 A HA -0.277 4.044 4.320 0.001 0.000 0.217 180 A C 2.404 179.984 177.584 -0.007 0.000 1.175 180 A CA 1.600 53.631 52.037 -0.009 0.000 0.627 180 A CB -1.158 17.842 19.000 0.000 0.000 0.815 180 A HN 0.518 nan 8.150 nan 0.000 0.443 181 Y N 0.508 120.739 120.300 -0.115 0.000 2.293 181 Y HA -0.095 4.456 4.550 0.001 0.000 0.291 181 Y C 1.845 177.666 175.900 -0.133 0.000 1.137 181 Y CA 1.559 59.584 58.100 -0.125 0.000 1.202 181 Y CB -0.218 38.148 38.460 -0.157 0.000 0.990 181 Y HN 0.215 nan 8.280 nan 0.000 0.537 182 L N -0.113 120.967 121.223 -0.238 0.000 2.093 182 L HA -0.207 4.133 4.340 0.001 0.000 0.208 182 L C 2.409 179.163 176.870 -0.193 0.000 1.085 182 L CA 1.167 55.740 54.840 -0.445 0.000 0.755 182 L CB -0.504 41.149 42.059 -0.676 0.000 0.904 182 L HN 0.076 nan 8.230 nan 0.000 0.435 183 K N 0.000 120.336 120.400 -0.108 0.000 2.097 183 K HA -0.219 4.101 4.320 0.001 0.000 0.206 183 K C 2.029 178.596 176.600 -0.056 0.000 1.049 183 K CA 1.267 57.541 56.287 -0.022 0.000 0.933 183 K CB -0.305 32.188 32.500 -0.012 0.000 0.717 183 K HN 0.233 nan 8.250 nan 0.000 0.442 184 Q N 1.543 121.263 119.800 -0.133 0.000 2.084 184 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 184 Q C 1.841 177.733 176.000 -0.181 0.000 0.978 184 Q CA 1.409 57.120 55.803 -0.153 0.000 0.844 184 Q CB -0.220 28.411 28.738 -0.178 0.000 0.898 184 Q HN 0.530 nan 8.270 nan 0.000 0.426 185 I N -4.022 116.378 120.570 -0.283 0.000 3.646 185 I HA 0.383 4.553 4.170 0.001 0.000 0.301 185 I C 0.986 177.082 176.117 -0.035 0.000 1.276 185 I CA 0.751 61.936 61.300 -0.192 0.000 1.254 185 I CB -0.186 37.642 38.000 -0.287 0.000 1.020 185 I HN 0.300 nan 8.210 nan 0.000 0.473 186 G N 0.796 109.601 108.800 0.008 0.000 2.192 186 G HA2 -0.213 3.747 3.960 0.001 0.000 0.193 186 G HA3 -0.213 3.747 3.960 0.001 0.000 0.193 186 G C 0.020 174.946 174.900 0.043 0.000 0.999 186 G CA -0.565 44.539 45.100 0.007 0.000 0.659 186 G HN 0.355 nan 8.290 nan 0.000 0.503 187 F N 1.617 121.516 119.950 -0.084 0.000 2.572 187 F HA 0.307 4.834 4.527 0.001 0.000 0.370 187 F C 1.603 177.391 175.800 -0.019 0.000 1.103 187 F CA 0.501 58.474 58.000 -0.045 0.000 1.286 187 F CB 0.714 39.692 39.000 -0.037 0.000 1.105 187 F HN 0.050 nan 8.300 nan 0.000 0.583 188 D N 1.682 122.141 120.400 0.099 0.000 2.183 188 D HA 0.112 4.752 4.640 0.001 0.000 0.203 188 D C 0.090 176.468 176.300 0.130 0.000 0.969 188 D CA 1.163 55.211 54.000 0.079 0.000 0.842 188 D CB 0.219 41.043 40.800 0.039 0.000 0.957 188 D HN 0.471 nan 8.370 nan 0.000 0.484 189 A N -0.522 122.422 122.820 0.207 0.000 2.589 189 A HA 0.801 5.122 4.320 0.001 0.000 0.296 189 A C -1.718 176.032 177.584 0.277 0.000 1.062 189 A CA -0.289 51.881 52.037 0.222 0.000 0.686 189 A CB 1.541 20.677 19.000 0.226 0.000 1.282 189 A HN 0.120 nan 8.150 nan 0.000 0.404 190 A N 0.625 123.582 122.820 0.227 0.000 2.566 190 A HA 0.853 5.174 4.320 0.001 0.000 0.297 190 A C -1.095 176.604 177.584 0.192 0.000 1.059 190 A CA -0.325 51.788 52.037 0.127 0.000 0.691 190 A CB 0.676 19.651 19.000 -0.041 0.000 1.282 190 A HN 2.115 nan 8.150 nan 0.000 0.401 191 F N 0.481 120.485 119.950 0.089 0.000 2.599 191 F HA 0.714 5.241 4.527 0.001 0.000 0.311 191 F C -0.435 175.422 175.800 0.095 0.000 1.076 191 F CA -1.234 56.816 58.000 0.083 0.000 0.937 191 F CB 1.558 40.620 39.000 0.103 0.000 1.282 191 F HN 0.422 nan 8.300 nan 0.000 0.460 192 N N 2.464 121.274 118.700 0.183 0.000 2.402 192 N HA 0.009 4.750 4.740 0.001 0.000 0.252 192 N C 0.557 176.173 175.510 0.176 0.000 1.118 192 N CA -0.372 52.708 53.050 0.050 0.000 0.945 192 N CB 0.243 38.728 38.487 -0.003 0.000 1.147 192 N HN 0.870 nan 8.380 nan 0.000 0.495 193 Y N 3.194 123.566 120.300 0.119 0.000 2.403 193 Y HA 0.016 4.567 4.550 0.001 0.000 0.291 193 Y C 1.330 177.341 175.900 0.184 0.000 1.143 193 Y CA 0.972 59.242 58.100 0.283 0.000 1.257 193 Y CB -0.037 38.552 38.460 0.215 0.000 0.984 193 Y HN 0.349 nan 8.280 nan 0.000 0.550 194 K N 0.287 120.384 120.400 -0.506 0.000 2.167 194 K HA -0.016 4.304 4.320 0.001 0.000 0.203 194 K C 1.588 178.125 176.600 -0.106 0.000 1.052 194 K CA 1.537 57.613 56.287 -0.353 0.000 0.956 194 K CB -0.104 32.111 32.500 -0.475 0.000 0.735 194 K HN 0.554 nan 8.250 nan 0.000 0.451 195 T N -1.884 112.637 114.554 -0.055 0.000 3.092 195 T HA 0.155 4.506 4.350 0.001 0.000 0.258 195 T C 0.510 175.232 174.700 0.036 0.000 1.031 195 T CA -0.470 61.624 62.100 -0.009 0.000 0.925 195 T CB 0.141 68.999 68.868 -0.016 0.000 1.036 195 T HN -0.138 nan 8.240 nan 0.000 0.544 196 V N 3.164 123.129 119.914 0.086 0.000 2.599 196 V HA 0.156 4.276 4.120 0.001 0.000 0.300 196 V C 1.563 177.676 176.094 0.032 0.000 1.034 196 V CA 0.162 62.509 62.300 0.078 0.000 1.115 196 V CB 0.655 32.559 31.823 0.135 0.000 0.934 196 V HN 0.537 nan 8.190 nan 0.000 0.485 197 N N 4.147 122.848 118.700 0.002 0.000 2.216 197 N HA -0.058 4.682 4.740 0.001 0.000 0.183 197 N C 0.407 175.908 175.510 -0.015 0.000 1.017 197 N CA 1.397 54.443 53.050 -0.007 0.000 0.861 197 N CB 0.178 38.655 38.487 -0.016 0.000 0.986 197 N HN 0.655 nan 8.380 nan 0.000 0.428 198 S N -0.688 114.991 115.700 -0.036 0.000 2.706 198 S HA 0.233 4.704 4.470 0.001 0.000 0.270 198 S C 0.370 174.915 174.600 -0.091 0.000 1.163 198 S CA -0.761 57.409 58.200 -0.049 0.000 1.042 198 S CB 0.105 63.272 63.200 -0.055 0.000 1.079 198 S HN 0.256 nan 8.310 nan 0.000 0.474 199 L N 3.801 124.985 121.223 -0.065 0.000 2.012 199 L HA -0.076 4.265 4.340 0.001 0.000 0.210 199 L C 2.461 179.219 176.870 -0.187 0.000 1.073 199 L CA 2.155 56.931 54.840 -0.106 0.000 0.748 199 L CB -0.266 41.765 42.059 -0.048 0.000 0.891 199 L HN 0.937 nan 8.230 nan 0.000 0.431 200 E N -0.106 120.013 120.200 -0.135 0.000 2.058 200 E HA -0.281 4.069 4.350 0.001 0.000 0.194 200 E C 1.920 178.448 176.600 -0.120 0.000 0.997 200 E CA 1.693 58.020 56.400 -0.122 0.000 0.801 200 E CB 0.000 29.649 29.700 -0.085 0.000 0.746 200 E HN 0.548 nan 8.360 nan 0.000 0.450 201 E N -0.056 120.073 120.200 -0.118 0.000 2.106 201 E HA -0.175 4.176 4.350 0.001 0.000 0.192 201 E C 2.027 178.531 176.600 -0.160 0.000 0.984 201 E CA 0.735 57.068 56.400 -0.111 0.000 0.806 201 E CB -0.100 29.547 29.700 -0.088 0.000 0.750 201 E HN 0.348 nan 8.360 nan 0.000 0.458 202 A N 1.356 124.014 122.820 -0.269 0.000 1.877 202 A HA -0.162 4.159 4.320 0.001 0.000 0.216 202 A C 2.207 179.553 177.584 -0.396 0.000 1.186 202 A CA 1.073 52.832 52.037 -0.463 0.000 0.620 202 A CB -0.674 17.767 19.000 -0.931 0.000 0.822 202 A HN 0.124 nan 8.150 nan 0.000 0.443 203 L N -0.765 120.272 121.223 -0.310 0.000 2.083 203 L HA -0.192 4.149 4.340 0.001 0.000 0.209 203 L C 2.649 179.574 176.870 0.092 0.000 1.083 203 L CA 1.828 56.662 54.840 -0.010 0.000 0.752 203 L CB -0.411 41.639 42.059 -0.015 0.000 0.899 203 L HN 0.435 nan 8.230 nan 0.000 0.433 204 K N 0.709 121.098 120.400 -0.017 0.000 2.026 204 K HA -0.249 4.072 4.320 0.001 0.000 0.208 204 K C 2.264 178.840 176.600 -0.039 0.000 1.048 204 K CA 1.590 57.859 56.287 -0.030 0.000 0.929 204 K CB -0.012 32.458 32.500 -0.050 0.000 0.713 204 K HN 0.100 nan 8.250 nan 0.000 0.439 205 K N 0.119 120.491 120.400 -0.048 0.000 2.097 205 K HA -0.132 4.188 4.320 0.001 0.000 0.206 205 K C 1.860 178.459 176.600 -0.001 0.000 1.049 205 K CA 1.312 57.578 56.287 -0.035 0.000 0.933 205 K CB -0.137 32.332 32.500 -0.052 0.000 0.717 205 K HN 0.197 nan 8.250 nan 0.000 0.442 206 A N -0.021 122.824 122.820 0.041 0.000 1.969 206 A HA -0.028 4.292 4.320 0.001 0.000 0.218 206 A C 1.049 178.669 177.584 0.061 0.000 1.169 206 A CA 1.321 53.432 52.037 0.124 0.000 0.635 206 A CB -0.018 19.153 19.000 0.285 0.000 0.810 206 A HN 0.256 nan 8.150 nan 0.000 0.445 207 S N -1.259 114.413 115.700 -0.047 0.000 2.357 207 S HA 0.374 4.845 4.470 0.001 0.000 0.209 207 S C -2.382 172.075 174.600 -0.238 0.000 0.981 207 S CA -0.611 57.453 58.200 -0.227 0.000 1.106 207 S CB 1.252 64.105 63.200 -0.578 0.000 1.266 207 S HN 0.105 nan 8.310 nan 0.000 0.410 208 P HA -0.030 nan 4.420 nan 0.000 0.220 208 P C 0.481 177.711 177.300 -0.118 0.000 1.148 208 P CA 0.985 64.021 63.100 -0.106 0.000 0.803 208 P CB 0.144 31.802 31.700 -0.070 0.000 0.782 209 D N -0.403 119.913 120.400 -0.139 0.000 2.349 209 D HA 0.162 4.802 4.640 0.001 0.000 0.224 209 D C 1.439 177.647 176.300 -0.154 0.000 1.029 209 D CA 1.005 54.934 54.000 -0.117 0.000 0.879 209 D CB 0.218 40.963 40.800 -0.092 0.000 0.906 209 D HN 0.209 nan 8.370 nan 0.000 0.528 210 G N 0.141 108.773 108.800 -0.280 0.000 2.627 210 G HA2 -0.209 3.752 3.960 0.001 0.000 0.214 210 G HA3 -0.209 3.752 3.960 0.001 0.000 0.214 210 G C -1.266 173.312 174.900 -0.537 0.000 1.331 210 G CA -0.924 43.976 45.100 -0.333 0.000 0.891 210 G HN 0.147 nan 8.290 nan 0.000 0.539 211 Y N 0.179 120.500 120.300 0.036 0.000 2.376 211 Y HA 0.545 5.095 4.550 0.001 0.000 0.340 211 Y C 1.001 176.947 175.900 0.076 0.000 0.965 211 Y CA -0.347 57.791 58.100 0.063 0.000 1.078 211 Y CB 2.207 40.718 38.460 0.084 0.000 1.193 211 Y HN 0.549 nan 8.280 nan 0.000 0.452 212 D N 0.685 121.210 120.400 0.207 0.000 2.194 212 D HA -0.016 4.624 4.640 0.001 0.000 0.204 212 D C -0.069 176.340 176.300 0.181 0.000 0.964 212 D CA 1.242 55.336 54.000 0.157 0.000 0.846 212 D CB 0.387 41.251 40.800 0.108 0.000 0.962 212 D HN 0.396 nan 8.370 nan 0.000 0.490 213 c N -0.335 118.400 118.600 0.224 0.000 2.782 213 c HA 0.598 5.169 4.570 0.001 0.000 0.328 213 c C -1.963 172.305 174.090 0.296 0.000 1.145 213 c CA -1.026 55.434 56.329 0.218 0.000 1.358 213 c CB 0.356 42.960 42.510 0.156 0.000 1.841 213 c HN 0.248 nan 8.230 nan 0.000 0.477 214 Y N 4.788 125.165 120.300 0.129 0.000 2.338 214 Y HA 0.590 5.140 4.550 0.001 0.000 0.328 214 Y C -1.200 174.801 175.900 0.168 0.000 0.965 214 Y CA -1.721 56.449 58.100 0.116 0.000 1.208 214 Y CB 0.952 39.449 38.460 0.061 0.000 1.132 214 Y HN 0.773 nan 8.280 nan 0.000 0.469 215 F N 6.660 126.455 119.950 -0.258 0.000 2.405 215 F HA 0.249 4.777 4.527 0.001 0.000 0.358 215 F C 0.002 175.400 175.800 -0.671 0.000 1.151 215 F CA -0.332 57.499 58.000 -0.282 0.000 1.161 215 F CB 0.164 39.122 39.000 -0.070 0.000 1.245 215 F HN 0.525 nan 8.300 nan 0.000 0.545 216 D N 4.844 124.739 120.400 -0.842 0.000 2.339 216 D HA 0.122 4.762 4.640 0.001 0.000 0.241 216 D C 0.257 176.404 176.300 -0.256 0.000 1.183 216 D CA 0.154 53.722 54.000 -0.720 0.000 0.859 216 D CB 0.516 41.020 40.800 -0.493 0.000 1.067 216 D HN 0.497 nan 8.370 nan 0.000 0.484 217 N N 2.525 121.171 118.700 -0.090 0.000 2.294 217 N HA 0.014 4.754 4.740 0.001 0.000 0.186 217 N C 1.221 176.664 175.510 -0.111 0.000 1.107 217 N CA 0.188 53.222 53.050 -0.027 0.000 0.884 217 N CB 0.972 39.495 38.487 0.059 0.000 1.030 217 N HN 0.244 nan 8.380 nan 0.000 0.482 218 V N -0.050 119.787 119.914 -0.127 0.000 2.922 218 V HA 0.267 4.387 4.120 0.001 0.000 0.242 218 V C 1.406 177.439 176.094 -0.103 0.000 1.094 218 V CA 0.876 63.060 62.300 -0.193 0.000 1.106 218 V CB -0.373 31.239 31.823 -0.351 0.000 0.799 218 V HN 0.379 nan 8.190 nan 0.000 0.474 219 G N 0.076 108.895 108.800 0.032 0.000 2.575 219 G HA2 0.150 4.111 3.960 0.001 0.000 0.267 219 G HA3 0.150 4.111 3.960 0.001 0.000 0.267 219 G C 0.779 175.731 174.900 0.086 0.000 1.264 219 G CA -0.107 45.036 45.100 0.072 0.000 0.935 219 G HN 1.713 nan 8.290 nan 0.000 0.568 220 G N -1.471 107.368 108.800 0.065 0.000 2.582 220 G HA2 -0.140 3.820 3.960 0.001 0.000 0.288 220 G HA3 -0.140 3.820 3.960 0.001 0.000 0.288 220 G C 0.859 175.813 174.900 0.090 0.000 1.247 220 G CA 1.499 46.638 45.100 0.064 0.000 0.972 220 G HN 1.740 nan 8.290 nan 0.000 0.557 221 E N -0.454 119.801 120.200 0.092 0.000 2.110 221 E HA 0.065 4.415 4.350 0.001 0.000 0.193 221 E C 2.138 178.804 176.600 0.110 0.000 0.988 221 E CA 1.678 58.131 56.400 0.090 0.000 0.804 221 E CB -0.174 29.579 29.700 0.088 0.000 0.745 221 E HN 0.437 nan 8.360 nan 0.000 0.458 222 F N 0.607 120.551 119.950 -0.010 0.000 2.134 222 F HA -0.155 4.372 4.527 0.001 0.000 0.299 222 F C 1.964 177.735 175.800 -0.048 0.000 1.097 222 F CA 0.914 58.895 58.000 -0.031 0.000 1.264 222 F CB -0.112 38.845 39.000 -0.072 0.000 1.001 222 F HN 0.084 nan 8.300 nan 0.000 0.479 223 L N 1.090 122.447 121.223 0.223 0.000 2.017 223 L HA -0.250 4.091 4.340 0.001 0.000 0.208 223 L C 2.015 178.891 176.870 0.010 0.000 1.073 223 L CA 1.959 56.898 54.840 0.166 0.000 0.745 223 L CB -1.286 40.917 42.059 0.240 0.000 0.894 223 L HN 0.052 nan 8.230 nan 0.000 0.432 224 N N -0.582 118.129 118.700 0.018 0.000 2.094 224 N HA -0.177 4.563 4.740 0.001 0.000 0.191 224 N C 1.713 177.184 175.510 -0.065 0.000 1.023 224 N CA 2.054 55.100 53.050 -0.008 0.000 0.857 224 N CB -0.816 37.676 38.487 0.008 0.000 1.013 224 N HN 0.474 nan 8.380 nan 0.000 0.426 225 T N 0.499 114.976 114.554 -0.128 0.000 2.904 225 T HA 0.018 4.368 4.350 0.001 0.000 0.267 225 T C 2.150 176.708 174.700 -0.238 0.000 1.059 225 T CA 0.464 62.456 62.100 -0.180 0.000 1.137 225 T CB -0.195 68.533 68.868 -0.233 0.000 0.879 225 T HN -0.020 nan 8.240 nan 0.000 0.467 226 V N 2.012 121.713 119.914 -0.356 0.000 2.407 226 V HA -0.112 4.008 4.120 0.001 0.000 0.248 226 V C 2.484 178.468 176.094 -0.183 0.000 1.055 226 V CA 1.259 63.316 62.300 -0.404 0.000 1.049 226 V CB -0.796 30.570 31.823 -0.762 0.000 0.662 226 V HN 0.478 nan 8.190 nan 0.000 0.455 227 L N 1.077 122.237 121.223 -0.104 0.000 2.051 227 L HA -0.240 4.100 4.340 0.001 0.000 0.214 227 L C 2.655 179.519 176.870 -0.010 0.000 1.076 227 L CA 2.142 56.969 54.840 -0.021 0.000 0.758 227 L CB -1.090 40.970 42.059 0.002 0.000 0.890 227 L HN 0.606 nan 8.230 nan 0.000 0.433 228 S N -1.183 114.499 115.700 -0.030 0.000 2.474 228 S HA -0.141 4.329 4.470 0.001 0.000 0.235 228 S C 1.664 176.262 174.600 -0.002 0.000 0.997 228 S CA 0.618 58.807 58.200 -0.018 0.000 0.949 228 S CB -0.119 63.061 63.200 -0.033 0.000 0.766 228 S HN 0.481 nan 8.310 nan 0.000 0.517 229 Q N 0.075 119.885 119.800 0.017 0.000 2.282 229 Q HA 0.345 4.686 4.340 0.001 0.000 0.206 229 Q C -0.080 176.018 176.000 0.164 0.000 0.878 229 Q CA 0.069 55.928 55.803 0.092 0.000 0.944 229 Q CB 0.077 28.921 28.738 0.175 0.000 1.100 229 Q HN 0.528 nan 8.270 nan 0.000 0.509 230 M N 1.205 120.874 119.600 0.115 0.000 2.235 230 M HA 0.202 4.683 4.480 0.001 0.000 0.351 230 M C 0.363 176.710 176.300 0.079 0.000 1.178 230 M CA 0.096 55.478 55.300 0.137 0.000 1.143 230 M CB 0.512 33.179 32.600 0.110 0.000 1.530 230 M HN -0.165 nan 8.290 nan 0.000 0.461 231 K N 0.900 121.352 120.400 0.086 0.000 2.138 231 K HA 0.142 4.462 4.320 0.001 0.000 0.251 231 K C -0.611 176.013 176.600 0.039 0.000 1.015 231 K CA -0.644 55.675 56.287 0.053 0.000 0.917 231 K CB 0.402 32.944 32.500 0.069 0.000 1.021 231 K HN 0.467 nan 8.250 nan 0.000 0.485 232 D N 0.713 121.112 120.400 -0.002 0.000 2.488 232 D HA -0.023 4.618 4.640 0.001 0.000 0.238 232 D C -0.020 176.270 176.300 -0.016 0.000 1.138 232 D CA 0.678 54.575 54.000 -0.172 0.000 0.873 232 D CB -0.059 40.588 40.800 -0.255 0.000 1.183 232 D HN 0.457 nan 8.370 nan 0.000 0.458 233 F N -1.343 118.636 119.950 0.048 0.000 2.914 233 F HA -0.184 4.343 4.527 0.001 0.000 0.304 233 F C 1.347 177.180 175.800 0.055 0.000 0.712 233 F CA 0.590 58.617 58.000 0.045 0.000 1.211 233 F CB -2.003 37.019 39.000 0.037 0.000 1.515 233 F HN 0.411 nan 8.300 nan 0.000 0.350 234 G N 0.790 109.689 108.800 0.165 0.000 2.491 234 G HA2 0.344 4.305 3.960 0.001 0.000 0.238 234 G HA3 0.344 4.305 3.960 0.001 0.000 0.238 234 G C -0.120 174.867 174.900 0.144 0.000 1.277 234 G CA -0.255 44.938 45.100 0.154 0.000 0.851 234 G HN 0.220 nan 8.290 nan 0.000 0.573 235 K N 0.438 120.923 120.400 0.143 0.000 2.123 235 K HA 0.600 4.921 4.320 0.001 0.000 0.259 235 K C -0.496 176.186 176.600 0.138 0.000 0.960 235 K CA -0.572 55.789 56.287 0.124 0.000 0.872 235 K CB 1.003 33.563 32.500 0.102 0.000 1.079 235 K HN 0.318 nan 8.250 nan 0.000 0.440 236 I N 3.264 123.902 120.570 0.114 0.000 2.468 236 I HA 0.343 4.513 4.170 0.001 0.000 0.284 236 I C -0.803 175.331 176.117 0.028 0.000 1.038 236 I CA -1.021 60.343 61.300 0.106 0.000 1.083 236 I CB 2.011 40.106 38.000 0.159 0.000 1.223 236 I HN 0.683 nan 8.210 nan 0.000 0.443 237 A N 7.954 130.738 122.820 -0.061 0.000 2.343 237 A HA 0.507 4.828 4.320 0.001 0.000 0.305 237 A C 0.007 177.509 177.584 -0.137 0.000 1.308 237 A CA -0.342 51.644 52.037 -0.086 0.000 0.949 237 A CB -0.066 18.789 19.000 -0.242 0.000 1.148 237 A HN 0.566 nan 8.150 nan 0.000 0.545 238 I N 3.775 124.350 120.570 0.007 0.000 2.260 238 I HA 0.020 4.190 4.170 0.001 0.000 0.297 238 I C 1.243 177.260 176.117 -0.167 0.000 1.143 238 I CA 0.123 61.382 61.300 -0.067 0.000 1.271 238 I CB 0.039 38.036 38.000 -0.005 0.000 1.461 238 I HN 0.868 nan 8.210 nan 0.000 0.530 239 C N 4.911 124.021 119.300 -0.316 0.000 2.519 239 C HA 0.463 4.924 4.460 0.001 0.000 0.281 239 C C 1.160 175.987 174.990 -0.273 0.000 1.331 239 C CA 0.806 59.503 59.018 -0.536 0.000 1.725 239 C CB -0.152 27.334 27.740 -0.424 0.000 2.079 239 C HN 0.811 nan 8.230 nan 0.000 0.496 240 G N -1.592 107.138 108.800 -0.116 0.000 2.649 240 G HA2 0.599 4.559 3.960 0.001 0.000 0.290 240 G HA3 0.599 4.559 3.960 0.001 0.000 0.290 240 G C -1.323 173.567 174.900 -0.017 0.000 1.426 240 G CA 0.319 45.434 45.100 0.025 0.000 0.794 240 G HN 0.963 nan 8.290 nan 0.000 0.483 241 A N 0.383 123.176 122.820 -0.045 0.000 3.415 241 A HA 0.468 4.788 4.320 0.001 0.000 0.244 241 A C 1.047 178.191 177.584 -0.734 0.000 0.988 241 A CA -0.257 51.664 52.037 -0.193 0.000 0.991 241 A CB -0.092 18.915 19.000 0.012 0.000 1.240 241 A HN 0.698 nan 8.150 nan 0.000 0.541 242 I N 1.202 121.205 120.570 -0.945 0.000 2.315 242 I HA -0.227 3.943 4.170 0.001 0.000 0.251 242 I C 2.490 178.220 176.117 -0.645 0.000 1.125 242 I CA 2.588 63.168 61.300 -1.200 0.000 1.392 242 I CB -0.518 37.163 38.000 -0.532 0.000 1.065 242 I HN 0.632 nan 8.210 nan 0.000 0.424 243 S N 0.178 115.654 115.700 -0.372 0.000 2.469 243 S HA -0.102 4.369 4.470 0.001 0.000 0.238 243 S C 1.589 176.127 174.600 -0.104 0.000 0.998 243 S CA 1.145 59.234 58.200 -0.183 0.000 0.957 243 S CB -0.905 62.225 63.200 -0.117 0.000 0.764 243 S HN 0.422 nan 8.310 nan 0.000 0.514 244 V N -3.619 116.231 119.914 -0.107 0.000 3.528 244 V HA 0.390 4.511 4.120 0.001 0.000 0.294 244 V C 1.450 177.649 176.094 0.176 0.000 1.404 244 V CA -0.433 61.889 62.300 0.037 0.000 1.065 244 V CB -1.283 30.580 31.823 0.067 0.000 0.904 244 V HN 0.258 nan 8.190 nan 0.000 0.435 245 Y N 1.871 122.181 120.300 0.017 0.000 2.333 245 Y HA 0.038 4.588 4.550 0.001 0.000 0.290 245 Y C 2.071 177.987 175.900 0.027 0.000 1.144 245 Y CA 1.039 59.156 58.100 0.027 0.000 1.228 245 Y CB -0.741 37.733 38.460 0.023 0.000 0.985 245 Y HN 0.434 nan 8.280 nan 0.000 0.542 246 N N 0.038 118.836 118.700 0.163 0.000 2.280 246 N HA 0.012 4.752 4.740 0.001 0.000 0.192 246 N C 0.619 176.177 175.510 0.081 0.000 1.109 246 N CA 0.260 53.368 53.050 0.097 0.000 0.855 246 N CB 0.156 38.672 38.487 0.048 0.000 0.974 246 N HN 0.496 nan 8.380 nan 0.000 0.482 247 R N -0.521 120.031 120.500 0.087 0.000 2.661 247 R HA 0.329 4.670 4.340 0.001 0.000 0.429 247 R C 0.384 176.726 176.300 0.070 0.000 1.044 247 R CA -0.286 55.853 56.100 0.066 0.000 1.065 247 R CB -0.255 30.076 30.300 0.051 0.000 1.377 247 R HN -0.179 nan 8.270 nan 0.000 0.600 248 M N 0.759 120.408 119.600 0.082 0.000 2.346 248 M HA -0.097 4.383 4.480 0.001 0.000 0.263 248 M C 0.520 176.849 176.300 0.048 0.000 1.064 248 M CA 1.469 56.813 55.300 0.074 0.000 1.083 248 M CB -0.472 32.169 32.600 0.069 0.000 1.399 248 M HN 0.294 nan 8.290 nan 0.000 0.435 249 D N -0.616 119.807 120.400 0.038 0.000 2.213 249 D HA -0.053 4.587 4.640 0.001 0.000 0.205 249 D C 1.162 177.478 176.300 0.027 0.000 0.961 249 D CA 0.698 54.714 54.000 0.027 0.000 0.853 249 D CB 0.209 41.021 40.800 0.020 0.000 0.967 249 D HN 0.319 nan 8.370 nan 0.000 0.496 250 Q N 1.292 121.112 119.800 0.032 0.000 2.849 250 Q HA 0.242 4.582 4.340 0.001 0.000 0.289 250 Q C -0.755 175.266 176.000 0.035 0.000 1.012 250 Q CA -0.260 55.561 55.803 0.030 0.000 0.899 250 Q CB 0.322 29.077 28.738 0.028 0.000 1.235 250 Q HN 0.221 nan 8.270 nan 0.000 0.457 251 L N 3.972 125.217 121.223 0.037 0.000 2.426 251 L HA 0.274 4.614 4.340 0.001 0.000 0.271 251 L C -1.434 175.458 176.870 0.035 0.000 1.169 251 L CA -1.167 53.697 54.840 0.040 0.000 0.836 251 L CB 0.002 42.086 42.059 0.043 0.000 1.112 251 L HN 0.330 nan 8.230 nan 0.000 0.465 252 P HA 0.212 nan 4.420 nan 0.000 0.274 252 P C -2.525 174.795 177.300 0.033 0.000 1.260 252 P CA -1.135 61.985 63.100 0.035 0.000 0.793 252 P CB -0.536 31.187 31.700 0.039 0.000 1.048 253 P HA 0.106 nan 4.420 nan 0.000 0.264 253 P C 0.614 177.932 177.300 0.030 0.000 1.183 253 P CA 0.448 63.564 63.100 0.027 0.000 0.763 253 P CB -0.014 31.701 31.700 0.024 0.000 0.807 254 G N 3.941 112.759 108.800 0.029 0.000 2.611 254 G HA2 0.336 4.297 3.960 0.001 0.000 0.273 254 G HA3 0.336 4.297 3.960 0.001 0.000 0.273 254 G C -2.297 172.622 174.900 0.030 0.000 1.305 254 G CA -0.906 44.213 45.100 0.032 0.000 1.010 254 G HN 0.389 nan 8.290 nan 0.000 0.509 255 P HA 0.161 nan 4.420 nan 0.000 0.275 255 P C -0.210 177.105 177.300 0.026 0.000 1.228 255 P CA -0.158 62.961 63.100 0.032 0.000 0.786 255 P CB 1.343 33.067 31.700 0.040 0.000 0.927 256 S N 2.651 118.365 115.700 0.023 0.000 2.510 256 S HA 0.198 4.669 4.470 0.001 0.000 0.279 256 S C -1.487 173.130 174.600 0.028 0.000 1.284 256 S CA -1.226 56.990 58.200 0.026 0.000 1.059 256 S CB -0.075 63.141 63.200 0.026 0.000 0.901 256 S HN 0.241 nan 8.310 nan 0.000 0.491 257 P HA -0.025 nan 4.420 nan 0.000 0.221 257 P C 1.211 178.522 177.300 0.019 0.000 1.150 257 P CA 0.585 63.691 63.100 0.011 0.000 0.800 257 P CB 0.168 31.870 31.700 0.004 0.000 0.787 258 E N -0.267 119.976 120.200 0.072 0.000 2.058 258 E HA -0.167 4.184 4.350 0.001 0.000 0.194 258 E C 1.799 178.519 176.600 0.200 0.000 0.997 258 E CA 1.615 58.128 56.400 0.189 0.000 0.801 258 E CB -0.245 29.561 29.700 0.176 0.000 0.746 258 E HN 0.106 nan 8.360 nan 0.000 0.450 259 S N 0.347 116.108 115.700 0.101 0.000 2.355 259 S HA -0.118 4.352 4.470 0.001 0.000 0.222 259 S C 1.998 176.624 174.600 0.042 0.000 1.031 259 S CA 1.060 59.303 58.200 0.071 0.000 0.993 259 S CB -0.231 62.991 63.200 0.037 0.000 0.859 259 S HN 0.276 nan 8.310 nan 0.000 0.453 260 I N 1.298 121.881 120.570 0.022 0.000 2.163 260 I HA -0.220 3.950 4.170 0.001 0.000 0.243 260 I C 2.051 178.145 176.117 -0.039 0.000 1.085 260 I CA 1.322 62.622 61.300 -0.000 0.000 1.347 260 I CB -0.451 37.551 38.000 0.003 0.000 1.044 260 I HN 0.253 nan 8.210 nan 0.000 0.408 261 I N -0.544 119.978 120.570 -0.080 0.000 2.141 261 I HA -0.282 3.889 4.170 0.001 0.000 0.236 261 I C 2.424 178.415 176.117 -0.210 0.000 1.071 261 I CA 1.557 62.742 61.300 -0.192 0.000 1.345 261 I CB -0.553 37.240 38.000 -0.346 0.000 1.066 261 I HN 0.067 nan 8.210 nan 0.000 0.406 262 Y N 1.166 121.432 120.300 -0.058 0.000 2.333 262 Y HA -0.143 4.407 4.550 0.001 0.000 0.290 262 Y C 2.136 177.957 175.900 -0.131 0.000 1.144 262 Y CA 1.149 59.202 58.100 -0.077 0.000 1.228 262 Y CB -0.422 38.004 38.460 -0.056 0.000 0.985 262 Y HN 0.105 nan 8.280 nan 0.000 0.542 263 K N -0.050 120.346 120.400 -0.006 0.000 2.374 263 K HA 0.047 4.367 4.320 0.001 0.000 0.196 263 K C -0.006 176.437 176.600 -0.261 0.000 1.023 263 K CA 0.129 56.343 56.287 -0.123 0.000 1.103 263 K CB 0.195 32.664 32.500 -0.052 0.000 0.848 263 K HN 0.242 nan 8.250 nan 0.000 0.528 264 Q N 1.340 121.017 119.800 -0.204 0.000 2.439 264 Q HA -0.190 4.150 4.340 0.001 0.000 0.325 264 Q C -0.752 175.197 176.000 -0.086 0.000 1.372 264 Q CA 0.290 55.984 55.803 -0.181 0.000 0.909 264 Q CB -1.803 26.744 28.738 -0.319 0.000 1.167 264 Q HN 0.387 nan 8.270 nan 0.000 0.418 265 L N 0.255 121.458 121.223 -0.032 0.000 2.452 265 L HA 0.308 4.648 4.340 0.001 0.000 0.267 265 L C 0.787 177.694 176.870 0.061 0.000 1.188 265 L CA 0.096 54.955 54.840 0.031 0.000 0.821 265 L CB 0.512 42.595 42.059 0.040 0.000 1.102 265 L HN 0.168 nan 8.230 nan 0.000 0.470 266 R N 2.893 123.446 120.500 0.088 0.000 2.337 266 R HA 0.558 4.899 4.340 0.001 0.000 0.319 266 R C -1.031 175.320 176.300 0.084 0.000 0.954 266 R CA -0.375 55.777 56.100 0.087 0.000 0.840 266 R CB 1.381 31.742 30.300 0.100 0.000 1.164 266 R HN 0.489 nan 8.270 nan 0.000 0.472 267 I N 1.962 122.576 120.570 0.074 0.000 2.354 267 I HA 0.283 4.454 4.170 0.001 0.000 0.292 267 I C -0.102 176.059 176.117 0.073 0.000 0.989 267 I CA -0.331 61.014 61.300 0.075 0.000 1.188 267 I CB 1.665 39.707 38.000 0.070 0.000 1.342 267 I HN 0.537 nan 8.210 nan 0.000 0.457 268 E N 4.549 124.799 120.200 0.083 0.000 2.263 268 E HA 0.553 4.903 4.350 0.001 0.000 0.268 268 E C -0.743 175.950 176.600 0.155 0.000 0.884 268 E CA -0.629 55.834 56.400 0.105 0.000 0.766 268 E CB 1.987 31.751 29.700 0.107 0.000 1.196 268 E HN 0.734 nan 8.360 nan 0.000 0.416 269 G N 2.915 111.799 108.800 0.139 0.000 2.451 269 G HA2 0.621 4.582 3.960 0.001 0.000 0.303 269 G HA3 0.621 4.582 3.960 0.001 0.000 0.303 269 G C -0.881 174.172 174.900 0.255 0.000 1.166 269 G CA -0.431 44.750 45.100 0.135 0.000 0.884 269 G HN 0.465 nan 8.290 nan 0.000 0.514 270 F N -0.523 119.450 119.950 0.038 0.000 2.713 270 F HA 0.727 5.255 4.527 0.001 0.000 0.311 270 F C -1.081 174.781 175.800 0.102 0.000 1.141 270 F CA -1.734 56.317 58.000 0.085 0.000 0.939 270 F CB 1.383 40.513 39.000 0.217 0.000 1.325 270 F HN 0.630 nan 8.300 nan 0.000 0.453 271 I N 0.379 121.043 120.570 0.157 0.000 2.582 271 I HA 0.576 4.746 4.170 0.001 0.000 0.292 271 I C 0.423 176.696 176.117 0.261 0.000 1.066 271 I CA -1.312 60.029 61.300 0.069 0.000 1.053 271 I CB 2.094 40.147 38.000 0.088 0.000 1.241 271 I HN 0.735 nan 8.210 nan 0.000 0.421 272 V N 2.798 122.779 119.914 0.113 0.000 2.278 272 V HA -0.350 3.771 4.120 0.001 0.000 0.251 272 V C 1.943 178.055 176.094 0.030 0.000 1.062 272 V CA 1.999 64.369 62.300 0.117 0.000 1.038 272 V CB -1.745 29.883 31.823 -0.324 0.000 0.646 272 V HN 0.880 nan 8.190 nan 0.000 0.447 273 Y N 0.498 120.887 120.300 0.149 0.000 2.651 273 Y HA -0.109 4.442 4.550 0.001 0.000 0.293 273 Y C 2.626 178.485 175.900 -0.068 0.000 1.151 273 Y CA 1.228 59.354 58.100 0.043 0.000 1.362 273 Y CB -0.909 37.548 38.460 -0.004 0.000 0.973 273 Y HN 0.167 nan 8.280 nan 0.000 0.561 274 R N -0.056 120.371 120.500 -0.122 0.000 2.115 274 R HA -0.111 4.229 4.340 0.001 0.000 0.230 274 R C -0.142 175.789 176.300 -0.616 0.000 1.111 274 R CA 0.631 56.424 56.100 -0.512 0.000 0.976 274 R CB -0.047 29.610 30.300 -1.072 0.000 0.870 274 R HN 0.274 nan 8.270 nan 0.000 0.445 275 W N 2.093 123.226 121.300 -0.279 0.000 2.308 275 W HA 0.269 4.930 4.660 0.001 0.000 0.311 275 W C -0.099 176.302 176.519 -0.197 0.000 1.088 275 W CA -0.576 56.521 57.345 -0.414 0.000 1.309 275 W CB 0.975 29.710 29.460 -1.208 0.000 1.229 275 W HN 0.132 nan 8.180 nan 0.000 0.427 276 Q N 0.385 120.214 119.800 0.049 0.000 2.814 276 Q HA 0.688 5.028 4.340 0.001 0.000 0.283 276 Q C 0.748 176.798 176.000 0.083 0.000 1.071 276 Q CA 0.474 56.321 55.803 0.073 0.000 0.849 276 Q CB 1.664 30.427 28.738 0.043 0.000 1.437 276 Q HN 0.612 nan 8.270 nan 0.000 0.492 277 G N 0.691 109.535 108.800 0.074 0.000 2.596 277 G HA2 -0.413 3.547 3.960 0.001 0.000 0.295 277 G HA3 -0.413 3.547 3.960 0.001 0.000 0.295 277 G C 0.378 175.324 174.900 0.076 0.000 1.240 277 G CA 0.767 45.907 45.100 0.066 0.000 0.985 277 G HN 0.701 nan 8.290 nan 0.000 0.555 278 D N -0.482 119.960 120.400 0.070 0.000 2.123 278 D HA -0.004 4.636 4.640 0.001 0.000 0.196 278 D C 2.447 178.802 176.300 0.092 0.000 0.992 278 D CA 1.676 55.717 54.000 0.068 0.000 0.833 278 D CB -0.349 40.486 40.800 0.059 0.000 0.954 278 D HN 0.482 nan 8.370 nan 0.000 0.455 279 V N 0.319 120.317 119.914 0.140 0.000 2.515 279 V HA -0.195 3.926 4.120 0.001 0.000 0.250 279 V C 2.263 178.519 176.094 0.270 0.000 1.058 279 V CA 1.660 64.093 62.300 0.221 0.000 1.064 279 V CB -0.189 31.821 31.823 0.312 0.000 0.675 279 V HN 0.108 nan 8.190 nan 0.000 0.461 280 R N -0.281 120.356 120.500 0.228 0.000 2.073 280 R HA -0.173 4.168 4.340 0.001 0.000 0.229 280 R C 2.380 178.727 176.300 0.079 0.000 1.120 280 R CA 1.957 58.191 56.100 0.224 0.000 0.967 280 R CB -0.352 30.053 30.300 0.176 0.000 0.862 280 R HN 0.712 nan 8.270 nan 0.000 0.436 281 E N 0.421 120.653 120.200 0.053 0.000 2.110 281 E HA -0.216 4.134 4.350 0.001 0.000 0.193 281 E C 1.881 178.446 176.600 -0.058 0.000 0.988 281 E CA 0.954 57.356 56.400 0.004 0.000 0.804 281 E CB 0.104 29.815 29.700 0.018 0.000 0.745 281 E HN 0.083 nan 8.360 nan 0.000 0.458 282 K N 0.595 120.965 120.400 -0.049 0.000 2.026 282 K HA -0.139 4.181 4.320 0.001 0.000 0.208 282 K C 1.973 178.417 176.600 -0.260 0.000 1.048 282 K CA 1.243 57.470 56.287 -0.100 0.000 0.929 282 K CB -0.327 32.160 32.500 -0.020 0.000 0.713 282 K HN 0.178 nan 8.250 nan 0.000 0.439 283 A N 1.534 124.121 122.820 -0.388 0.000 1.908 283 A HA -0.145 4.176 4.320 0.001 0.000 0.218 283 A C 2.403 179.583 177.584 -0.673 0.000 1.181 283 A CA 1.409 52.853 52.037 -0.988 0.000 0.627 283 A CB -0.627 17.622 19.000 -1.252 0.000 0.818 283 A HN 0.322 nan 8.150 nan 0.000 0.445 284 L N -1.075 119.940 121.223 -0.347 0.000 2.046 284 L HA -0.184 4.157 4.340 0.001 0.000 0.208 284 L C 2.884 179.614 176.870 -0.233 0.000 1.077 284 L CA 1.058 55.769 54.840 -0.214 0.000 0.747 284 L CB -0.453 41.562 42.059 -0.075 0.000 0.896 284 L HN 0.307 nan 8.230 nan 0.000 0.432 285 R N 0.004 120.363 120.500 -0.236 0.000 2.081 285 R HA -0.138 4.202 4.340 0.001 0.000 0.235 285 R C 1.793 177.873 176.300 -0.367 0.000 1.131 285 R CA 1.316 57.274 56.100 -0.236 0.000 0.960 285 R CB -0.792 29.400 30.300 -0.180 0.000 0.856 285 R HN 0.386 nan 8.270 nan 0.000 0.436 286 D N 0.825 120.912 120.400 -0.522 0.000 2.097 286 D HA -0.088 4.552 4.640 0.001 0.000 0.195 286 D C 2.164 177.857 176.300 -1.012 0.000 0.989 286 D CA 0.845 54.275 54.000 -0.950 0.000 0.827 286 D CB -0.237 39.910 40.800 -1.088 0.000 0.966 286 D HN 0.116 nan 8.370 nan 0.000 0.456 287 L N -0.026 120.865 121.223 -0.554 0.000 2.017 287 L HA -0.196 4.144 4.340 0.001 0.000 0.208 287 L C 2.407 179.189 176.870 -0.146 0.000 1.073 287 L CA 0.847 55.584 54.840 -0.172 0.000 0.745 287 L CB -0.372 41.627 42.059 -0.099 0.000 0.894 287 L HN 0.076 nan 8.230 nan 0.000 0.432 288 M N 0.480 119.940 119.600 -0.233 0.000 2.065 288 M HA -0.261 4.219 4.480 0.001 0.000 0.259 288 M C 2.258 178.442 176.300 -0.194 0.000 1.069 288 M CA 1.940 57.095 55.300 -0.243 0.000 1.110 288 M CB -0.438 32.000 32.600 -0.270 0.000 1.328 288 M HN -0.006 nan 8.290 nan 0.000 0.405 289 K N -1.121 119.136 120.400 -0.239 0.000 2.063 289 K HA -0.214 4.107 4.320 0.001 0.000 0.208 289 K C 1.854 178.449 176.600 -0.008 0.000 1.048 289 K CA 1.907 58.090 56.287 -0.173 0.000 0.928 289 K CB -0.406 31.934 32.500 -0.266 0.000 0.713 289 K HN 0.508 nan 8.250 nan 0.000 0.442 290 W N 0.556 121.832 121.300 -0.040 0.000 2.402 290 W HA -0.083 4.578 4.660 0.001 0.000 0.286 290 W C 1.972 178.482 176.519 -0.015 0.000 1.221 290 W CA 0.312 57.642 57.345 -0.024 0.000 1.257 290 W CB -0.855 28.597 29.460 -0.014 0.000 1.120 290 W HN -0.051 nan 8.180 nan 0.000 0.551 291 V N 0.504 120.524 119.914 0.176 0.000 2.379 291 V HA -0.261 3.859 4.120 0.001 0.000 0.245 291 V C 2.303 178.450 176.094 0.087 0.000 1.044 291 V CA 1.343 63.718 62.300 0.125 0.000 1.036 291 V CB -0.934 30.910 31.823 0.034 0.000 0.664 291 V HN 0.041 nan 8.190 nan 0.000 0.453 292 L N -0.275 120.963 121.223 0.026 0.000 2.093 292 L HA -0.152 4.188 4.340 0.001 0.000 0.208 292 L C 2.407 179.298 176.870 0.036 0.000 1.085 292 L CA 1.543 56.386 54.840 0.006 0.000 0.755 292 L CB -0.579 41.454 42.059 -0.045 0.000 0.904 292 L HN 0.387 nan 8.230 nan 0.000 0.435 293 E N -0.210 120.030 120.200 0.066 0.000 2.427 293 E HA -0.032 4.319 4.350 0.001 0.000 0.196 293 E C 1.451 178.086 176.600 0.059 0.000 1.028 293 E CA 0.521 56.963 56.400 0.069 0.000 0.864 293 E CB 0.085 29.852 29.700 0.112 0.000 0.813 293 E HN 0.581 nan 8.360 nan 0.000 0.514 294 G N 1.433 110.275 108.800 0.071 0.000 2.176 294 G HA2 -0.293 3.668 3.960 0.001 0.000 0.253 294 G HA3 -0.293 3.668 3.960 0.001 0.000 0.253 294 G C 1.041 175.964 174.900 0.040 0.000 0.979 294 G CA 0.531 45.663 45.100 0.053 0.000 0.641 294 G HN 0.068 nan 8.290 nan 0.000 0.530 295 K N -0.062 120.369 120.400 0.050 0.000 2.025 295 K HA 0.124 4.444 4.320 0.001 0.000 0.207 295 K C 1.379 177.972 176.600 -0.013 0.000 1.049 295 K CA 0.962 57.238 56.287 -0.019 0.000 0.933 295 K CB 0.033 32.488 32.500 -0.075 0.000 0.714 295 K HN 0.557 nan 8.250 nan 0.000 0.438 296 I N 2.728 123.347 120.570 0.082 0.000 2.330 296 I HA 0.101 4.272 4.170 0.001 0.000 0.286 296 I C 0.066 176.281 176.117 0.164 0.000 1.025 296 I CA -0.354 61.013 61.300 0.111 0.000 1.197 296 I CB 1.229 39.336 38.000 0.179 0.000 1.358 296 I HN 0.034 nan 8.210 nan 0.000 0.467 297 Q N 5.652 125.530 119.800 0.129 0.000 2.260 297 Q HA 0.445 4.786 4.340 0.001 0.000 0.238 297 Q C -1.233 174.919 176.000 0.252 0.000 0.948 297 Q CA -0.455 55.428 55.803 0.134 0.000 0.895 297 Q CB 2.037 30.800 28.738 0.042 0.000 1.218 297 Q HN 0.587 nan 8.270 nan 0.000 0.470 298 Y N -1.845 118.554 120.300 0.166 0.000 2.615 298 Y HA 0.695 5.246 4.550 0.001 0.000 0.341 298 Y C -1.424 174.608 175.900 0.221 0.000 1.089 298 Y CA -1.250 56.959 58.100 0.183 0.000 1.049 298 Y CB 1.546 40.068 38.460 0.103 0.000 1.296 298 Y HN 0.740 nan 8.280 nan 0.000 0.470 299 H N -0.322 118.859 119.070 0.185 0.000 3.029 299 H HA 0.509 5.065 4.556 0.001 0.000 0.358 299 H C -1.941 173.461 175.328 0.122 0.000 1.129 299 H CA -0.675 55.395 56.048 0.038 0.000 1.230 299 H CB 2.144 31.806 29.762 -0.167 0.000 1.827 299 H HN 0.836 nan 8.280 nan 0.000 0.530 300 E N 2.633 122.548 120.200 -0.476 0.000 2.187 300 E HA 0.129 4.480 4.350 0.001 0.000 0.268 300 E C -1.115 175.294 176.600 -0.318 0.000 0.896 300 E CA -1.003 55.253 56.400 -0.240 0.000 0.766 300 E CB 1.904 31.531 29.700 -0.122 0.000 1.142 300 E HN 0.478 nan 8.360 nan 0.000 0.408 301 H N 2.412 121.393 119.070 -0.147 0.000 2.818 301 H HA 0.214 4.771 4.556 0.001 0.000 0.269 301 H C -1.017 174.276 175.328 -0.059 0.000 1.277 301 H CA -0.361 55.648 56.048 -0.064 0.000 1.290 301 H CB -0.057 29.702 29.762 -0.005 0.000 1.479 301 H HN 0.139 nan 8.280 nan 0.000 0.507 302 V N 5.096 124.866 119.914 -0.240 0.000 2.461 302 V HA 0.190 4.310 4.120 0.001 0.000 0.275 302 V C 0.521 176.493 176.094 -0.203 0.000 1.047 302 V CA -0.236 61.969 62.300 -0.158 0.000 0.955 302 V CB 1.318 33.090 31.823 -0.085 0.000 0.988 302 V HN 0.758 nan 8.190 nan 0.000 0.471 303 T N 5.898 120.378 114.554 -0.123 0.000 2.791 303 T HA 0.352 4.702 4.350 0.001 0.000 0.288 303 T C -0.158 174.509 174.700 -0.055 0.000 0.999 303 T CA -0.655 61.379 62.100 -0.111 0.000 0.952 303 T CB 0.665 69.470 68.868 -0.106 0.000 0.938 303 T HN 0.573 nan 8.240 nan 0.000 0.444 304 K N 2.187 122.563 120.400 -0.041 0.000 2.234 304 K HA 0.573 4.893 4.320 0.001 0.000 0.282 304 K C 0.514 177.115 176.600 0.003 0.000 1.039 304 K CA -0.285 55.996 56.287 -0.011 0.000 0.928 304 K CB 1.111 33.606 32.500 -0.008 0.000 1.039 304 K HN 0.915 nan 8.250 nan 0.000 0.470 305 G N 2.568 111.383 108.800 0.025 0.000 3.338 305 G HA2 -0.227 3.734 3.960 0.001 0.000 0.686 305 G HA3 -0.227 3.734 3.960 0.001 0.000 0.686 305 G C -0.183 174.789 174.900 0.120 0.000 1.053 305 G CA -0.797 44.346 45.100 0.072 0.000 0.852 305 G HN 0.604 nan 8.290 nan 0.000 0.545 306 F N 2.002 121.975 119.950 0.038 0.000 2.202 306 F HA -0.118 4.409 4.527 0.001 0.000 0.301 306 F C 2.623 178.617 175.800 0.323 0.000 1.082 306 F CA 2.396 60.461 58.000 0.108 0.000 1.313 306 F CB 0.294 39.330 39.000 0.060 0.000 1.024 306 F HN 0.669 nan 8.300 nan 0.000 0.495 307 E N -0.311 120.076 120.200 0.311 0.000 2.409 307 E HA -0.192 4.158 4.350 0.001 0.000 0.198 307 E C 0.538 177.311 176.600 0.289 0.000 1.024 307 E CA 0.947 57.590 56.400 0.405 0.000 0.861 307 E CB -0.927 28.944 29.700 0.285 0.000 0.788 307 E HN 0.444 nan 8.360 nan 0.000 0.521 308 N N 0.302 119.038 118.700 0.060 0.000 2.251 308 N HA 0.134 4.875 4.740 0.001 0.000 0.217 308 N C 1.198 176.555 175.510 -0.255 0.000 1.124 308 N CA -0.002 52.998 53.050 -0.083 0.000 0.843 308 N CB 0.208 38.668 38.487 -0.045 0.000 1.024 308 N HN 0.231 nan 8.380 nan 0.000 0.501 309 M N 1.071 120.423 119.600 -0.412 0.000 2.132 309 M HA 0.010 4.490 4.480 0.001 0.000 0.263 309 M C -1.041 174.794 176.300 -0.776 0.000 1.065 309 M CA 1.718 56.618 55.300 -0.666 0.000 1.122 309 M CB -0.546 31.522 32.600 -0.886 0.000 1.365 309 M HN -0.107 nan 8.290 nan 0.000 0.411 310 P HA -0.088 nan 4.420 nan 0.000 0.216 310 P C 1.002 178.042 177.300 -0.434 0.000 1.153 310 P CA 2.041 64.556 63.100 -0.975 0.000 0.848 310 P CB -0.211 30.648 31.700 -1.402 0.000 0.787 311 A N 0.086 122.703 122.820 -0.338 0.000 1.902 311 A HA -0.123 4.198 4.320 0.001 0.000 0.217 311 A C 2.322 179.829 177.584 -0.128 0.000 1.181 311 A CA 2.088 54.022 52.037 -0.171 0.000 0.623 311 A CB -1.644 17.280 19.000 -0.126 0.000 0.818 311 A HN 0.186 nan 8.150 nan 0.000 0.443 312 A N -1.209 121.516 122.820 -0.158 0.000 1.933 312 A HA -0.044 4.276 4.320 0.001 0.000 0.218 312 A C 2.022 179.582 177.584 -0.039 0.000 1.175 312 A CA 1.693 53.671 52.037 -0.098 0.000 0.628 312 A CB -0.659 18.251 19.000 -0.151 0.000 0.814 312 A HN 0.716 nan 8.150 nan 0.000 0.444 313 F N 0.655 120.467 119.950 -0.229 0.000 2.128 313 F HA -0.067 4.460 4.527 0.001 0.000 0.295 313 F C 1.925 177.677 175.800 -0.080 0.000 1.100 313 F CA 1.318 59.240 58.000 -0.131 0.000 1.260 313 F CB -0.402 38.578 39.000 -0.033 0.000 1.009 313 F HN 0.170 nan 8.300 nan 0.000 0.476 314 I N 0.480 120.921 120.570 -0.214 0.000 2.163 314 I HA -0.300 3.871 4.170 0.001 0.000 0.243 314 I C 2.240 178.220 176.117 -0.228 0.000 1.085 314 I CA 1.903 63.027 61.300 -0.292 0.000 1.347 314 I CB -0.633 37.298 38.000 -0.115 0.000 1.044 314 I HN 0.202 nan 8.210 nan 0.000 0.408 315 E N 0.253 120.371 120.200 -0.136 0.000 2.150 315 E HA -0.223 4.127 4.350 0.001 0.000 0.193 315 E C 2.184 178.716 176.600 -0.114 0.000 0.985 315 E CA 0.959 57.301 56.400 -0.097 0.000 0.814 315 E CB -0.144 29.534 29.700 -0.035 0.000 0.752 315 E HN 0.411 nan 8.360 nan 0.000 0.466 316 M N 0.809 120.339 119.600 -0.116 0.000 2.132 316 M HA -0.119 4.362 4.480 0.001 0.000 0.263 316 M C 1.864 178.080 176.300 -0.140 0.000 1.065 316 M CA 1.516 56.755 55.300 -0.102 0.000 1.122 316 M CB -0.206 32.372 32.600 -0.036 0.000 1.365 316 M HN 0.150 nan 8.290 nan 0.000 0.411 317 L N 0.215 121.298 121.223 -0.233 0.000 2.291 317 L HA -0.153 4.187 4.340 0.001 0.000 0.214 317 L C 1.784 178.557 176.870 -0.161 0.000 1.120 317 L CA 0.798 55.501 54.840 -0.229 0.000 0.799 317 L CB -0.778 41.047 42.059 -0.390 0.000 0.925 317 L HN 0.360 nan 8.230 nan 0.000 0.446 318 N N -0.056 118.554 118.700 -0.150 0.000 2.422 318 N HA 0.013 4.753 4.740 0.001 0.000 0.181 318 N C 1.124 176.579 175.510 -0.091 0.000 1.080 318 N CA 0.915 53.900 53.050 -0.108 0.000 0.893 318 N CB 0.591 39.018 38.487 -0.100 0.000 0.973 318 N HN 0.252 nan 8.380 nan 0.000 0.456 319 G N -1.173 107.564 108.800 -0.105 0.000 2.134 319 G HA2 -0.203 3.758 3.960 0.001 0.000 0.209 319 G HA3 -0.203 3.758 3.960 0.001 0.000 0.209 319 G C 0.851 175.662 174.900 -0.147 0.000 0.993 319 G CA 0.362 45.398 45.100 -0.107 0.000 0.669 319 G HN 0.487 nan 8.290 nan 0.000 0.519 320 A N 0.214 122.933 122.820 -0.169 0.000 2.066 320 A HA 0.206 4.527 4.320 0.001 0.000 0.218 320 A C 1.327 178.602 177.584 -0.515 0.000 1.157 320 A CA 1.257 53.163 52.037 -0.218 0.000 0.670 320 A CB -0.330 18.605 19.000 -0.108 0.000 0.804 320 A HN 1.073 nan 8.150 nan 0.000 0.453 321 N N 0.389 118.761 118.700 -0.547 0.000 2.488 321 N HA 0.265 5.005 4.740 0.001 0.000 0.274 321 N C -0.892 174.383 175.510 -0.393 0.000 1.111 321 N CA -0.172 52.413 53.050 -0.775 0.000 0.974 321 N CB 1.603 39.896 38.487 -0.322 0.000 1.089 321 N HN 0.280 nan 8.380 nan 0.000 0.465 322 L N 2.315 123.355 121.223 -0.306 0.000 2.294 322 L HA 0.474 4.815 4.340 0.001 0.000 0.283 322 L C 0.578 177.468 176.870 0.033 0.000 1.015 322 L CA 0.180 54.919 54.840 -0.167 0.000 0.831 322 L CB 0.083 41.977 42.059 -0.275 0.000 1.217 322 L HN 1.035 nan 8.230 nan 0.000 0.420 323 G N 3.494 112.296 108.800 0.003 0.000 2.725 323 G HA2 -0.290 3.671 3.960 0.001 0.000 0.220 323 G HA3 -0.290 3.671 3.960 0.001 0.000 0.220 323 G C -0.786 174.163 174.900 0.082 0.000 1.357 323 G CA -0.339 44.813 45.100 0.087 0.000 0.866 323 G HN 0.840 nan 8.290 nan 0.000 0.548 324 K N 0.568 121.022 120.400 0.089 0.000 2.447 324 K HA 0.567 4.888 4.320 0.001 0.000 0.281 324 K C 0.773 177.417 176.600 0.074 0.000 1.031 324 K CA 0.922 57.254 56.287 0.073 0.000 1.019 324 K CB 0.246 32.782 32.500 0.060 0.000 0.918 324 K HN 1.563 nan 8.250 nan 0.000 0.476 325 A N 4.165 127.031 122.820 0.077 0.000 2.354 325 A HA 0.461 4.782 4.320 0.001 0.000 0.281 325 A C -0.832 176.772 177.584 0.034 0.000 1.174 325 A CA -0.537 51.551 52.037 0.086 0.000 0.828 325 A CB 0.336 19.383 19.000 0.080 0.000 1.099 325 A HN 0.471 nan 8.150 nan 0.000 0.516 326 V N 3.382 123.303 119.914 0.012 0.000 2.760 326 V HA 0.406 4.527 4.120 0.001 0.000 0.309 326 V C -0.485 175.611 176.094 0.003 0.000 1.077 326 V CA -0.607 61.696 62.300 0.004 0.000 0.910 326 V CB 2.038 33.859 31.823 -0.003 0.000 1.008 326 V HN 0.616 nan 8.190 nan 0.000 0.424 327 V N 3.111 123.025 119.914 -0.000 0.000 2.357 327 V HA 0.439 4.559 4.120 0.001 0.000 0.284 327 V C 0.520 176.655 176.094 0.069 0.000 1.018 327 V CA -0.458 61.832 62.300 -0.016 0.000 0.841 327 V CB 1.863 33.610 31.823 -0.125 0.000 0.991 327 V HN 1.057 nan 8.190 nan 0.000 0.437 328 T N 2.965 117.565 114.554 0.077 0.000 2.897 328 T HA 0.696 5.047 4.350 0.001 0.000 0.294 328 T C 0.502 175.174 174.700 -0.047 0.000 1.004 328 T CA 0.015 62.118 62.100 0.005 0.000 1.106 328 T CB 1.438 70.314 68.868 0.014 0.000 0.949 328 T HN 0.971 nan 8.240 nan 0.000 0.520 329 A N 0.000 122.733 122.820 -0.144 0.000 2.254 329 A HA 0.000 4.321 4.320 0.001 0.000 0.244 329 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 329 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486