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 1v3v_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 0.000 174.580 174.600 -0.033 0.000 1.055 -4 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -4 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 -3 P HA 0.326 nan 4.420 nan 0.000 0.263 -3 P C -1.002 176.205 177.300 -0.156 0.000 1.195 -3 P CA 0.413 63.440 63.100 -0.122 0.000 0.762 -3 P CB 0.325 32.028 31.700 0.004 0.000 0.799 -2 E N 3.007 123.021 120.200 -0.310 0.000 2.151 -2 E HA 0.373 4.723 4.350 0.001 0.000 0.275 -2 E C -0.455 175.885 176.600 -0.432 0.000 0.936 -2 E CA -0.282 55.986 56.400 -0.221 0.000 0.777 -2 E CB 1.130 30.742 29.700 -0.147 0.000 1.108 -2 E HN 0.306 nan 8.360 nan 0.000 0.401 2 V N 4.620 124.484 119.914 -0.084 0.000 2.357 2 V HA 0.530 4.650 4.120 0.001 0.000 0.284 2 V C -0.375 175.577 176.094 -0.236 0.000 1.018 2 V CA -0.749 61.428 62.300 -0.205 0.000 0.841 2 V CB 1.681 33.359 31.823 -0.240 0.000 0.991 2 V HN 0.700 nan 8.190 nan 0.000 0.437 3 K N 3.697 123.938 120.400 -0.265 0.000 2.227 3 K HA 0.738 5.059 4.320 0.001 0.000 0.280 3 K C -0.178 176.297 176.600 -0.208 0.000 1.041 3 K CA -0.243 55.933 56.287 -0.184 0.000 0.905 3 K CB 1.809 34.241 32.500 -0.113 0.000 1.068 3 K HN 0.761 nan 8.250 nan 0.000 0.470 4 A N 4.155 126.914 122.820 -0.101 0.000 2.273 4 A HA 0.304 4.625 4.320 0.001 0.000 0.315 4 A C -0.644 176.920 177.584 -0.034 0.000 1.256 4 A CA -0.790 51.247 52.037 0.000 0.000 0.851 4 A CB 0.433 19.462 19.000 0.050 0.000 1.172 4 A HN 0.649 nan 8.150 nan 0.000 0.508 5 K N 1.589 121.927 120.400 -0.104 0.000 2.156 5 K HA 0.622 4.942 4.320 0.001 0.000 0.271 5 K C -0.626 175.925 176.600 -0.082 0.000 0.995 5 K CA -0.195 56.018 56.287 -0.123 0.000 0.890 5 K CB 1.562 33.974 32.500 -0.147 0.000 1.073 5 K HN 0.614 nan 8.250 nan 0.000 0.454 6 S N 1.320 117.056 115.700 0.060 0.000 2.548 6 S HA 0.359 4.829 4.470 0.001 0.000 0.286 6 S C -1.384 173.316 174.600 0.166 0.000 1.098 6 S CA -0.890 57.456 58.200 0.243 0.000 0.930 6 S CB 0.879 64.182 63.200 0.172 0.000 1.070 6 S HN 0.455 nan 8.310 nan 0.000 0.480 7 W N 2.586 124.123 121.300 0.395 0.000 2.335 7 W HA 0.436 5.096 4.660 0.000 0.000 0.307 7 W C 0.782 177.355 176.519 0.091 0.000 1.117 7 W CA -0.391 57.094 57.345 0.234 0.000 1.228 7 W CB 1.180 30.815 29.460 0.292 0.000 1.240 7 W HN 0.669 nan 8.180 nan 0.000 0.468 8 T N 0.970 115.730 114.554 0.344 0.000 2.945 8 T HA 0.526 4.877 4.350 0.001 0.000 0.286 8 T C -0.946 173.806 174.700 0.087 0.000 1.025 8 T CA -1.039 61.138 62.100 0.128 0.000 1.039 8 T CB 1.578 70.482 68.868 0.060 0.000 1.068 8 T HN 0.240 nan 8.240 nan 0.000 0.497 9 L N 2.189 123.334 121.223 -0.130 0.000 2.312 9 L HA 0.427 4.767 4.340 0.001 0.000 0.287 9 L C 1.376 178.067 176.870 -0.299 0.000 1.091 9 L CA 0.005 54.643 54.840 -0.338 0.000 0.846 9 L CB 0.077 41.831 42.059 -0.508 0.000 1.219 9 L HN 0.908 nan 8.230 nan 0.000 0.439 10 K N 3.617 123.883 120.400 -0.225 0.000 2.031 10 K HA -0.045 4.275 4.320 0.001 0.000 0.205 10 K C 0.235 176.698 176.600 -0.229 0.000 1.049 10 K CA 1.048 57.242 56.287 -0.154 0.000 0.939 10 K CB 0.268 32.739 32.500 -0.049 0.000 0.717 10 K HN 0.597 nan 8.250 nan 0.000 0.438 11 K N 0.328 120.542 120.400 -0.311 0.000 2.501 11 K HA 0.120 4.440 4.320 0.001 0.000 0.252 11 K C -1.311 175.033 176.600 -0.427 0.000 0.934 11 K CA -0.772 55.341 56.287 -0.290 0.000 0.797 11 K CB 1.089 33.507 32.500 -0.138 0.000 1.270 11 K HN 0.077 nan 8.250 nan 0.000 0.431 12 H N 2.723 121.594 119.070 -0.332 0.000 3.038 12 H HA -0.033 4.524 4.556 0.000 0.000 0.338 12 H C -0.112 175.039 175.328 -0.295 0.000 1.041 12 H CA 0.880 56.673 56.048 -0.426 0.000 1.394 12 H CB 0.133 29.748 29.762 -0.244 0.000 1.357 12 H HN 0.297 nan 8.280 nan 0.000 0.600 13 F N 1.357 121.335 119.950 0.047 0.000 2.538 13 F HA 0.077 4.604 4.527 0.001 0.000 0.371 13 F C 1.113 176.929 175.800 0.027 0.000 1.087 13 F CA 0.073 58.081 58.000 0.012 0.000 1.250 13 F CB 0.233 39.256 39.000 0.037 0.000 1.110 13 F HN 0.286 nan 8.300 nan 0.000 0.570 14 Q N 2.339 122.269 119.800 0.215 0.000 2.401 14 Q HA 0.489 4.830 4.340 0.001 0.000 0.260 14 Q C 0.690 176.751 176.000 0.102 0.000 1.034 14 Q CA -0.138 55.737 55.803 0.121 0.000 0.737 14 Q CB 1.757 30.543 28.738 0.080 0.000 1.227 14 Q HN 0.984 nan 8.270 nan 0.000 0.488 15 G N 3.235 112.089 108.800 0.091 0.000 2.536 15 G HA2 -0.314 3.647 3.960 0.001 0.000 0.280 15 G HA3 -0.314 3.647 3.960 0.001 0.000 0.280 15 G C -0.477 174.448 174.900 0.042 0.000 1.152 15 G CA -0.499 44.636 45.100 0.059 0.000 0.970 15 G HN 0.505 nan 8.290 nan 0.000 0.549 16 K N 2.238 122.642 120.400 0.007 0.000 2.322 16 K HA 0.419 4.739 4.320 0.001 0.000 0.283 16 K C -2.349 174.213 176.600 -0.063 0.000 1.042 16 K CA -1.126 55.131 56.287 -0.050 0.000 0.958 16 K CB 0.945 33.415 32.500 -0.050 0.000 0.984 16 K HN 0.173 nan 8.250 nan 0.000 0.473 17 P HA -0.002 nan 4.420 nan 0.000 0.271 17 P C -0.673 176.619 177.300 -0.013 0.000 1.216 17 P CA -0.095 62.846 63.100 -0.265 0.000 0.776 17 P CB 0.804 32.021 31.700 -0.804 0.000 0.881 18 T N -1.403 113.230 114.554 0.132 0.000 2.916 18 T HA 0.265 4.615 4.350 0.001 0.000 0.292 18 T C 0.951 175.828 174.700 0.294 0.000 1.055 18 T CA -0.562 61.632 62.100 0.157 0.000 1.009 18 T CB 1.603 70.531 68.868 0.100 0.000 1.118 18 T HN 0.151 nan 8.240 nan 0.000 0.497 19 Q N 1.696 121.636 119.800 0.234 0.000 2.133 19 Q HA -0.194 4.147 4.340 0.001 0.000 0.208 19 Q C 2.253 178.439 176.000 0.310 0.000 0.991 19 Q CA 2.937 58.897 55.803 0.261 0.000 0.867 19 Q CB -0.963 27.848 28.738 0.121 0.000 0.911 19 Q HN 0.911 nan 8.270 nan 0.000 0.417 20 S N -0.665 115.152 115.700 0.196 0.000 2.469 20 S HA -0.130 4.340 4.470 0.001 0.000 0.238 20 S C 1.113 175.777 174.600 0.106 0.000 0.998 20 S CA 1.147 59.436 58.200 0.148 0.000 0.957 20 S CB -0.288 62.970 63.200 0.095 0.000 0.764 20 S HN 0.397 nan 8.310 nan 0.000 0.514 21 D N 0.611 121.050 120.400 0.065 0.000 2.371 21 D HA 0.191 4.831 4.640 0.001 0.000 0.221 21 D C -0.302 175.765 176.300 -0.388 0.000 0.986 21 D CA 0.484 54.382 54.000 -0.170 0.000 0.899 21 D CB -0.126 40.581 40.800 -0.153 0.000 0.902 21 D HN 0.447 nan 8.370 nan 0.000 0.530 22 F N 0.177 120.202 119.950 0.125 0.000 2.538 22 F HA 0.404 4.932 4.527 0.001 0.000 0.325 22 F C 0.431 176.407 175.800 0.293 0.000 1.066 22 F CA -1.087 57.011 58.000 0.164 0.000 0.946 22 F CB 1.891 40.925 39.000 0.057 0.000 1.199 22 F HN -0.389 nan 8.300 nan 0.000 0.473 23 E N 2.138 122.687 120.200 0.581 0.000 2.287 23 E HA 0.395 4.746 4.350 0.001 0.000 0.274 23 E C -1.945 174.809 176.600 0.257 0.000 0.896 23 E CA -0.917 55.720 56.400 0.394 0.000 0.788 23 E CB 1.843 31.647 29.700 0.174 0.000 1.244 23 E HN 0.590 nan 8.360 nan 0.000 0.408 24 L N 4.091 125.270 121.223 -0.074 0.000 2.397 24 L HA 0.418 4.759 4.340 0.001 0.000 0.271 24 L C -0.689 176.055 176.870 -0.210 0.000 1.148 24 L CA 0.601 55.107 54.840 -0.557 0.000 0.825 24 L CB 0.694 42.239 42.059 -0.856 0.000 1.117 24 L HN 0.572 nan 8.230 nan 0.000 0.456 25 K N 2.259 122.554 120.400 -0.175 0.000 2.469 25 K HA 0.642 4.962 4.320 0.001 0.000 0.254 25 K C -1.504 175.055 176.600 -0.068 0.000 0.939 25 K CA -0.551 55.690 56.287 -0.076 0.000 0.812 25 K CB 1.834 34.319 32.500 -0.025 0.000 1.301 25 K HN 0.661 nan 8.250 nan 0.000 0.433 26 T N 1.831 116.356 114.554 -0.049 0.000 2.861 26 T HA 0.506 4.856 4.350 0.001 0.000 0.287 26 T C -1.352 173.330 174.700 -0.031 0.000 1.003 26 T CA -0.622 61.452 62.100 -0.044 0.000 0.977 26 T CB 1.556 70.396 68.868 -0.048 0.000 0.996 26 T HN 0.268 nan 8.240 nan 0.000 0.448 27 V N 2.550 122.446 119.914 -0.029 0.000 2.760 27 V HA 0.352 4.473 4.120 0.001 0.000 0.309 27 V C -0.301 175.770 176.094 -0.039 0.000 1.077 27 V CA -1.071 61.214 62.300 -0.026 0.000 0.910 27 V CB 2.208 34.024 31.823 -0.010 0.000 1.008 27 V HN 0.867 nan 8.190 nan 0.000 0.424 28 E N 4.202 124.377 120.200 -0.041 0.000 2.217 28 E HA 0.331 4.681 4.350 0.001 0.000 0.279 28 E C -0.781 175.788 176.600 -0.052 0.000 1.068 28 E CA -0.213 56.155 56.400 -0.052 0.000 0.882 28 E CB 1.012 30.686 29.700 -0.044 0.000 1.039 28 E HN 0.443 nan 8.360 nan 0.000 0.418 29 L N 6.097 127.280 121.223 -0.066 0.000 2.380 29 L HA 0.234 4.574 4.340 0.001 0.000 0.273 29 L C -1.548 175.286 176.870 -0.060 0.000 1.138 29 L CA -1.698 53.103 54.840 -0.064 0.000 0.832 29 L CB 0.038 42.052 42.059 -0.075 0.000 1.124 29 L HN 0.337 nan 8.230 nan 0.000 0.454 30 P HA 0.326 nan 4.420 nan 0.000 0.276 30 P C -2.607 174.661 177.300 -0.052 0.000 1.261 30 P CA -1.496 61.573 63.100 -0.052 0.000 0.800 30 P CB -0.137 31.533 31.700 -0.051 0.000 1.066 31 P HA 0.137 nan 4.420 nan 0.000 0.268 31 P C -0.139 177.137 177.300 -0.041 0.000 1.208 31 P CA 0.090 63.167 63.100 -0.038 0.000 0.777 31 P CB 0.285 31.965 31.700 -0.033 0.000 0.875 32 L N 2.342 123.545 121.223 -0.034 0.000 2.380 32 L HA 0.168 4.508 4.340 0.001 0.000 0.273 32 L C 0.957 177.811 176.870 -0.027 0.000 1.138 32 L CA 0.086 54.905 54.840 -0.035 0.000 0.832 32 L CB 0.278 42.323 42.059 -0.023 0.000 1.124 32 L HN 0.358 nan 8.230 nan 0.000 0.454 33 K N 2.098 122.481 120.400 -0.030 0.000 2.132 33 K HA 0.299 4.619 4.320 0.001 0.000 0.241 33 K C -0.361 176.232 176.600 -0.011 0.000 1.000 33 K CA -1.045 55.230 56.287 -0.021 0.000 0.911 33 K CB 0.682 33.168 32.500 -0.025 0.000 1.093 33 K HN 0.434 nan 8.250 nan 0.000 0.460 34 N N 0.578 119.275 118.700 -0.005 0.000 2.458 34 N HA 0.024 4.765 4.740 0.001 0.000 0.258 34 N C 0.856 176.372 175.510 0.010 0.000 1.219 34 N CA 1.304 54.357 53.050 0.004 0.000 0.902 34 N CB 0.936 39.426 38.487 0.005 0.000 1.076 34 N HN 0.879 nan 8.380 nan 0.000 0.455 35 G N 1.179 109.993 108.800 0.023 0.000 2.176 35 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 35 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 35 G C -0.035 174.887 174.900 0.036 0.000 0.979 35 G CA 0.039 45.161 45.100 0.037 0.000 0.641 35 G HN 0.604 nan 8.290 nan 0.000 0.530 36 E N -0.604 119.604 120.200 0.013 0.000 2.232 36 E HA 0.691 5.042 4.350 0.001 0.000 0.264 36 E C 0.015 176.613 176.600 -0.003 0.000 0.973 36 E CA -0.474 55.918 56.400 -0.013 0.000 0.849 36 E CB 2.621 32.293 29.700 -0.047 0.000 1.198 36 E HN 0.810 nan 8.360 nan 0.000 0.407 37 V N -0.936 118.958 119.914 -0.034 0.000 2.925 37 V HA 0.555 4.676 4.120 0.001 0.000 0.311 37 V C -1.250 174.818 176.094 -0.044 0.000 1.104 37 V CA -1.179 61.111 62.300 -0.018 0.000 0.954 37 V CB 1.648 33.467 31.823 -0.007 0.000 1.022 37 V HN 0.484 nan 8.190 nan 0.000 0.427 38 L N 4.226 125.441 121.223 -0.013 0.000 2.287 38 L HA 0.701 5.041 4.340 0.001 0.000 0.287 38 L C -0.739 176.150 176.870 0.032 0.000 1.022 38 L CA -0.152 54.688 54.840 -0.001 0.000 0.814 38 L CB 0.824 42.891 42.059 0.013 0.000 1.217 38 L HN 0.754 nan 8.230 nan 0.000 0.420 39 L N 4.356 125.612 121.223 0.054 0.000 2.334 39 L HA 0.589 4.930 4.340 0.001 0.000 0.275 39 L C -0.244 176.641 176.870 0.025 0.000 1.036 39 L CA -0.566 54.304 54.840 0.050 0.000 0.807 39 L CB 1.766 43.873 42.059 0.080 0.000 1.231 39 L HN 0.626 nan 8.230 nan 0.000 0.438 40 E N 2.035 122.198 120.200 -0.061 0.000 2.185 40 E HA 0.515 4.865 4.350 0.001 0.000 0.261 40 E C -0.770 175.689 176.600 -0.235 0.000 0.879 40 E CA -0.780 55.473 56.400 -0.245 0.000 0.756 40 E CB 1.754 31.347 29.700 -0.179 0.000 1.152 40 E HN 0.696 nan 8.360 nan 0.000 0.416 41 A N 4.994 127.639 122.820 -0.291 0.000 2.546 41 A HA 0.105 4.426 4.320 0.001 0.000 0.243 41 A C 0.462 177.903 177.584 -0.239 0.000 1.063 41 A CA 0.264 52.178 52.037 -0.205 0.000 0.757 41 A CB 0.187 19.080 19.000 -0.178 0.000 0.991 41 A HN 0.885 nan 8.150 nan 0.000 0.503 42 L N 0.958 122.040 121.223 -0.234 0.000 2.433 42 L HA 0.337 4.677 4.340 0.001 0.000 0.200 42 L C -0.481 175.947 176.870 -0.737 0.000 1.059 42 L CA 0.471 55.027 54.840 -0.474 0.000 0.835 42 L CB 0.096 41.916 42.059 -0.398 0.000 1.076 42 L HN 0.666 nan 8.230 nan 0.000 0.481 43 F N 0.339 120.254 119.950 -0.058 0.000 2.561 43 F HA 0.551 5.078 4.527 0.001 0.000 0.313 43 F C -0.883 174.886 175.800 -0.053 0.000 1.126 43 F CA -0.713 57.256 58.000 -0.052 0.000 0.918 43 F CB 1.681 40.645 39.000 -0.059 0.000 1.199 43 F HN -0.299 nan 8.300 nan 0.000 0.444 44 L N 2.017 123.303 121.223 0.104 0.000 2.346 44 L HA 0.626 4.966 4.340 0.001 0.000 0.276 44 L C 0.084 176.917 176.870 -0.060 0.000 1.006 44 L CA -0.465 54.375 54.840 0.000 0.000 0.817 44 L CB 1.940 43.970 42.059 -0.049 0.000 1.272 44 L HN 0.584 nan 8.230 nan 0.000 0.421 45 S N 1.695 117.357 115.700 -0.064 0.000 2.585 45 S HA 0.809 5.279 4.470 0.001 0.000 0.277 45 S C -0.588 173.914 174.600 -0.163 0.000 1.241 45 S CA -0.609 57.554 58.200 -0.062 0.000 1.041 45 S CB 1.100 64.318 63.200 0.030 0.000 0.987 45 S HN 0.534 nan 8.310 nan 0.000 0.512 46 V N 1.673 121.513 119.914 -0.122 0.000 2.540 46 V HA 0.792 4.912 4.120 0.001 0.000 0.302 46 V C -1.292 174.834 176.094 0.053 0.000 1.035 46 V CA -0.799 61.446 62.300 -0.093 0.000 0.873 46 V CB 1.355 33.127 31.823 -0.085 0.000 0.992 46 V HN 0.841 nan 8.190 nan 0.000 0.428 47 D N 4.301 124.726 120.400 0.041 0.000 2.645 47 D HA 0.549 5.190 4.640 0.001 0.000 0.228 47 D C -2.329 174.028 176.300 0.095 0.000 1.148 47 D CA -1.375 52.648 54.000 0.039 0.000 0.860 47 D CB 2.758 43.554 40.800 -0.005 0.000 1.548 47 D HN 0.239 nan 8.370 nan 0.000 0.460 48 P HA -0.198 nan 4.420 nan 0.000 0.216 48 P C 1.061 178.500 177.300 0.231 0.000 1.150 48 P CA 1.101 64.368 63.100 0.279 0.000 0.843 48 P CB -0.077 31.835 31.700 0.353 0.000 0.787 49 Y N -1.545 118.867 120.300 0.187 0.000 2.315 49 Y HA -0.126 4.424 4.550 0.001 0.000 0.288 49 Y C 1.900 177.847 175.900 0.077 0.000 1.154 49 Y CA 0.894 59.024 58.100 0.049 0.000 1.229 49 Y CB -1.801 36.688 38.460 0.050 0.000 0.980 49 Y HN -0.109 nan 8.280 nan 0.000 0.540 50 M N 0.138 119.541 119.600 -0.327 0.000 2.358 50 M HA -0.140 4.341 4.480 0.001 0.000 0.264 50 M C 2.216 178.625 176.300 0.181 0.000 1.064 50 M CA 1.757 56.964 55.300 -0.156 0.000 1.093 50 M CB -0.240 32.151 32.600 -0.349 0.000 1.401 50 M HN 0.219 nan 8.290 nan 0.000 0.440 51 R N 1.100 121.793 120.500 0.320 0.000 2.092 51 R HA -0.066 4.274 4.340 0.001 0.000 0.231 51 R C 1.442 177.863 176.300 0.201 0.000 1.119 51 R CA 1.743 58.060 56.100 0.361 0.000 0.970 51 R CB -0.382 30.061 30.300 0.238 0.000 0.864 51 R HN 0.275 nan 8.270 nan 0.000 0.440 52 I N 0.087 120.665 120.570 0.013 0.000 2.429 52 I HA 0.127 4.297 4.170 0.001 0.000 0.247 52 I C 2.214 178.349 176.117 0.030 0.000 1.099 52 I CA 1.226 62.502 61.300 -0.040 0.000 1.422 52 I CB -0.664 37.217 38.000 -0.198 0.000 1.112 52 I HN 0.180 nan 8.210 nan 0.000 0.430 53 A N 0.543 123.412 122.820 0.081 0.000 2.024 53 A HA -0.209 4.111 4.320 0.001 0.000 0.220 53 A C 2.461 180.076 177.584 0.052 0.000 1.164 53 A CA 2.001 54.092 52.037 0.089 0.000 0.643 53 A CB -1.067 18.053 19.000 0.200 0.000 0.806 53 A HN 0.526 nan 8.150 nan 0.000 0.451 54 S N -0.074 115.665 115.700 0.065 0.000 2.469 54 S HA -0.149 4.322 4.470 0.001 0.000 0.238 54 S C 1.659 176.281 174.600 0.036 0.000 0.998 54 S CA 1.339 59.539 58.200 0.001 0.000 0.957 54 S CB -0.330 62.871 63.200 0.003 0.000 0.764 54 S HN 0.650 nan 8.310 nan 0.000 0.514 55 K N 1.118 121.535 120.400 0.028 0.000 2.148 55 K HA 0.068 4.388 4.320 0.001 0.000 0.204 55 K C 1.978 178.545 176.600 -0.055 0.000 1.050 55 K CA 0.938 57.185 56.287 -0.067 0.000 0.942 55 K CB -0.131 32.316 32.500 -0.088 0.000 0.724 55 K HN 0.388 nan 8.250 nan 0.000 0.446 56 R N 0.550 121.044 120.500 -0.011 0.000 2.335 56 R HA 0.103 4.444 4.340 0.001 0.000 0.223 56 R C -0.241 176.067 176.300 0.014 0.000 0.940 56 R CA -0.123 55.970 56.100 -0.011 0.000 1.086 56 R CB 0.023 30.313 30.300 -0.017 0.000 1.073 56 R HN -0.019 nan 8.270 nan 0.000 0.504 57 L N 1.248 122.502 121.223 0.053 0.000 2.307 57 L HA 0.228 4.568 4.340 0.001 0.000 0.282 57 L C -0.017 176.861 176.870 0.013 0.000 1.051 57 L CA -0.384 54.458 54.840 0.003 0.000 0.804 57 L CB 1.345 43.358 42.059 -0.076 0.000 1.197 57 L HN -0.176 nan 8.230 nan 0.000 0.431 58 K N 3.318 123.695 120.400 -0.039 0.000 2.276 58 K HA 0.173 4.494 4.320 0.001 0.000 0.283 58 K C -0.424 176.080 176.600 -0.159 0.000 1.044 58 K CA -0.336 55.920 56.287 -0.051 0.000 0.944 58 K CB 0.510 32.988 32.500 -0.036 0.000 1.012 58 K HN 0.575 nan 8.250 nan 0.000 0.472 59 E N 2.010 122.074 120.200 -0.227 0.000 2.493 59 E HA -0.028 4.322 4.350 0.001 0.000 0.255 59 E C 0.637 177.134 176.600 -0.172 0.000 0.999 59 E CA 1.050 57.271 56.400 -0.298 0.000 0.934 59 E CB 0.411 29.936 29.700 -0.292 0.000 0.940 59 E HN 0.974 nan 8.360 nan 0.000 0.473 60 G N 2.136 110.838 108.800 -0.164 0.000 2.316 60 G HA2 -0.220 3.740 3.960 0.001 0.000 0.203 60 G HA3 -0.220 3.740 3.960 0.001 0.000 0.203 60 G C 0.367 175.224 174.900 -0.070 0.000 0.999 60 G CA -0.225 44.820 45.100 -0.092 0.000 0.649 60 G HN 0.783 nan 8.290 nan 0.000 0.489 61 A N 0.415 123.179 122.820 -0.093 0.000 2.366 61 A HA 0.698 5.018 4.320 0.001 0.000 0.249 61 A C 0.812 178.353 177.584 -0.070 0.000 1.084 61 A CA 0.401 52.398 52.037 -0.067 0.000 0.794 61 A CB 0.693 19.650 19.000 -0.071 0.000 1.034 61 A HN 1.187 nan 8.150 nan 0.000 0.491 62 V N 3.451 123.345 119.914 -0.033 0.000 2.637 62 V HA 0.068 4.188 4.120 0.001 0.000 0.296 62 V C 0.756 176.771 176.094 -0.132 0.000 1.046 62 V CA -0.417 61.870 62.300 -0.022 0.000 1.066 62 V CB 0.600 32.455 31.823 0.054 0.000 0.968 62 V HN 0.834 nan 8.190 nan 0.000 0.483 63 M N 6.093 125.514 119.600 -0.299 0.000 2.251 63 M HA 0.150 4.631 4.480 0.001 0.000 0.343 63 M C 0.158 176.214 176.300 -0.406 0.000 1.245 63 M CA 0.266 55.177 55.300 -0.647 0.000 1.061 63 M CB 0.668 32.235 32.600 -1.721 0.000 1.723 63 M HN 0.764 nan 8.290 nan 0.000 0.449 64 M N 1.699 121.169 119.600 -0.216 0.000 2.228 64 M HA 0.745 5.226 4.480 0.001 0.000 0.326 64 M C 0.033 176.475 176.300 0.238 0.000 1.122 64 M CA -0.144 55.176 55.300 0.033 0.000 1.161 64 M CB 0.343 32.994 32.600 0.086 0.000 1.437 64 M HN 0.696 nan 8.290 nan 0.000 0.465 65 G N 1.132 110.099 108.800 0.278 0.000 2.347 65 G HA2 0.199 4.159 3.960 0.001 0.000 0.303 65 G HA3 0.199 4.159 3.960 0.001 0.000 0.303 65 G C -2.300 172.716 174.900 0.193 0.000 1.481 65 G CA -0.851 44.443 45.100 0.323 0.000 0.914 65 G HN 1.049 nan 8.290 nan 0.000 0.638 66 Q N -0.550 119.352 119.800 0.170 0.000 2.226 66 Q HA 0.720 5.060 4.340 0.001 0.000 0.256 66 Q C -0.169 175.867 176.000 0.059 0.000 0.962 66 Q CA -0.639 55.221 55.803 0.095 0.000 0.887 66 Q CB 1.461 30.265 28.738 0.110 0.000 1.282 66 Q HN 0.771 nan 8.270 nan 0.000 0.449 67 Q N -0.389 119.429 119.800 0.031 0.000 2.534 67 Q HA 0.596 4.936 4.340 0.001 0.000 0.290 67 Q C -1.675 174.340 176.000 0.024 0.000 0.991 67 Q CA -0.984 54.837 55.803 0.030 0.000 0.783 67 Q CB 1.591 30.338 28.738 0.016 0.000 1.470 67 Q HN 0.372 nan 8.270 nan 0.000 0.406 68 V N 0.912 120.859 119.914 0.055 0.000 2.394 68 V HA 0.837 4.957 4.120 0.001 0.000 0.282 68 V C -0.522 175.584 176.094 0.019 0.000 1.031 68 V CA 0.030 62.356 62.300 0.043 0.000 0.881 68 V CB 0.837 32.727 31.823 0.113 0.000 0.982 68 V HN 0.854 nan 8.190 nan 0.000 0.451 69 A N 5.415 128.226 122.820 -0.015 0.000 2.498 69 A HA 0.852 5.173 4.320 0.001 0.000 0.298 69 A C -0.582 176.982 177.584 -0.032 0.000 1.075 69 A CA -0.894 51.119 52.037 -0.040 0.000 0.714 69 A CB 1.634 20.613 19.000 -0.036 0.000 1.299 69 A HN 0.768 nan 8.150 nan 0.000 0.407 70 R N 1.231 121.704 120.500 -0.044 0.000 2.407 70 R HA 0.560 4.900 4.340 0.001 0.000 0.303 70 R C -1.314 174.983 176.300 -0.005 0.000 0.981 70 R CA -0.435 55.651 56.100 -0.023 0.000 0.905 70 R CB 1.175 31.454 30.300 -0.035 0.000 1.099 70 R HN 0.473 nan 8.270 nan 0.000 0.459 71 V N 6.264 126.190 119.914 0.020 0.000 2.397 71 V HA 0.001 4.121 4.120 0.001 0.000 0.262 71 V C 1.199 177.312 176.094 0.030 0.000 1.047 71 V CA -0.025 62.296 62.300 0.035 0.000 1.003 71 V CB 0.989 32.856 31.823 0.074 0.000 1.037 71 V HN 0.744 nan 8.190 nan 0.000 0.480 72 V N 3.396 123.326 119.914 0.028 0.000 2.535 72 V HA 0.053 4.173 4.120 0.001 0.000 0.246 72 V C 0.943 177.054 176.094 0.029 0.000 1.045 72 V CA 1.249 63.565 62.300 0.027 0.000 1.058 72 V CB -0.097 31.750 31.823 0.040 0.000 0.689 72 V HN 0.900 nan 8.190 nan 0.000 0.461 73 E N -0.650 119.568 120.200 0.031 0.000 2.314 73 E HA 0.538 4.889 4.350 0.001 0.000 0.272 73 E C -1.349 175.270 176.600 0.033 0.000 0.884 73 E CA -0.190 56.227 56.400 0.029 0.000 0.753 73 E CB 2.270 31.984 29.700 0.023 0.000 1.213 73 E HN 0.155 nan 8.360 nan 0.000 0.432 74 S N 2.739 118.462 115.700 0.037 0.000 2.546 74 S HA 0.417 4.887 4.470 0.001 0.000 0.272 74 S C -0.846 173.779 174.600 0.043 0.000 1.140 74 S CA -0.593 57.637 58.200 0.051 0.000 0.920 74 S CB 1.026 64.272 63.200 0.078 0.000 1.083 74 S HN 0.517 nan 8.310 nan 0.000 0.476 75 K N 2.615 123.041 120.400 0.044 0.000 2.676 75 K HA 0.267 4.588 4.320 0.001 0.000 0.205 75 K C -0.487 176.144 176.600 0.050 0.000 1.084 75 K CA -0.297 56.011 56.287 0.035 0.000 1.057 75 K CB 0.413 32.924 32.500 0.019 0.000 0.791 75 K HN 0.447 nan 8.250 nan 0.000 0.484 76 N N 0.943 119.692 118.700 0.081 0.000 2.504 76 N HA 0.021 4.761 4.740 0.001 0.000 0.280 76 N C 0.544 176.113 175.510 0.097 0.000 1.052 76 N CA -0.047 53.073 53.050 0.116 0.000 0.887 76 N CB 1.686 40.301 38.487 0.213 0.000 1.323 76 N HN 0.041 nan 8.380 nan 0.000 0.509 77 S N 2.101 117.826 115.700 0.042 0.000 2.465 77 S HA -0.127 4.344 4.470 0.001 0.000 0.241 77 S C 1.654 176.216 174.600 -0.064 0.000 1.000 77 S CA 0.976 59.176 58.200 -0.000 0.000 0.964 77 S CB -0.058 63.137 63.200 -0.009 0.000 0.763 77 S HN 0.538 nan 8.310 nan 0.000 0.512 78 A N 0.371 123.115 122.820 -0.126 0.000 2.067 78 A HA 0.398 4.718 4.320 0.001 0.000 0.217 78 A C 0.450 177.626 177.584 -0.681 0.000 1.156 78 A CA 0.233 52.021 52.037 -0.415 0.000 0.683 78 A CB -0.321 18.348 19.000 -0.551 0.000 0.808 78 A HN 0.534 nan 8.150 nan 0.000 0.455 79 F N 0.151 120.110 119.950 0.014 0.000 2.564 79 F HA 0.375 4.903 4.527 0.001 0.000 0.361 79 F C -2.746 173.060 175.800 0.012 0.000 1.161 79 F CA -2.949 55.060 58.000 0.015 0.000 1.198 79 F CB 0.950 39.962 39.000 0.020 0.000 1.424 79 F HN -0.072 nan 8.300 nan 0.000 0.517 80 P HA 0.121 nan 4.420 nan 0.000 0.269 80 P C -0.174 177.173 177.300 0.078 0.000 1.215 80 P CA -0.229 62.912 63.100 0.067 0.000 0.780 80 P CB 0.741 32.459 31.700 0.030 0.000 0.898 81 A N 2.239 125.094 122.820 0.058 0.000 2.540 81 A HA 0.417 4.738 4.320 0.001 0.000 0.239 81 A C 1.537 179.144 177.584 0.039 0.000 1.061 81 A CA 0.917 52.982 52.037 0.047 0.000 0.758 81 A CB -1.433 17.588 19.000 0.034 0.000 0.991 81 A HN 0.860 nan 8.150 nan 0.000 0.502 82 G N 1.178 109.999 108.800 0.034 0.000 2.234 82 G HA2 -0.188 3.772 3.960 0.001 0.000 0.235 82 G HA3 -0.188 3.772 3.960 0.001 0.000 0.235 82 G C 0.692 175.609 174.900 0.029 0.000 0.997 82 G CA 0.779 45.894 45.100 0.025 0.000 0.623 82 G HN 2.154 nan 8.290 nan 0.000 0.514 83 S N 1.045 116.774 115.700 0.048 0.000 2.603 83 S HA 0.703 5.174 4.470 0.001 0.000 0.268 83 S C 0.288 174.917 174.600 0.048 0.000 1.317 83 S CA -0.546 57.686 58.200 0.055 0.000 1.012 83 S CB 1.495 64.747 63.200 0.087 0.000 0.926 83 S HN 0.516 nan 8.310 nan 0.000 0.539 84 I N 2.499 123.085 120.570 0.026 0.000 2.392 84 I HA 0.513 4.683 4.170 0.001 0.000 0.295 84 I C 0.245 176.373 176.117 0.018 0.000 0.985 84 I CA -0.744 60.552 61.300 -0.006 0.000 1.221 84 I CB 0.986 38.940 38.000 -0.076 0.000 1.366 84 I HN 0.787 nan 8.210 nan 0.000 0.467 85 V N 4.561 124.483 119.914 0.013 0.000 3.102 85 V HA 0.646 4.767 4.120 0.001 0.000 0.312 85 V C -0.774 175.315 176.094 -0.008 0.000 1.135 85 V CA -0.996 61.321 62.300 0.028 0.000 1.022 85 V CB 2.531 34.367 31.823 0.021 0.000 1.056 85 V HN 0.493 nan 8.190 nan 0.000 0.436 86 L N 2.586 123.812 121.223 0.004 0.000 2.282 86 L HA 0.886 5.226 4.340 0.001 0.000 0.288 86 L C 0.223 177.092 176.870 -0.002 0.000 1.033 86 L CA -0.332 54.509 54.840 0.002 0.000 0.807 86 L CB 1.478 43.548 42.059 0.019 0.000 1.209 86 L HN 1.071 nan 8.230 nan 0.000 0.423 87 A N 2.908 125.720 122.820 -0.014 0.000 2.414 87 A HA 0.544 4.864 4.320 0.001 0.000 0.306 87 A C -0.530 177.020 177.584 -0.057 0.000 1.054 87 A CA -0.605 51.409 52.037 -0.040 0.000 0.724 87 A CB 1.585 20.553 19.000 -0.053 0.000 1.267 87 A HN 0.595 nan 8.150 nan 0.000 0.418 88 Q N 1.638 121.398 119.800 -0.067 0.000 2.620 88 Q HA 0.066 4.407 4.340 0.001 0.000 0.333 88 Q C 1.108 176.989 176.000 -0.199 0.000 1.017 88 Q CA 0.546 56.312 55.803 -0.061 0.000 0.962 88 Q CB 0.172 28.900 28.738 -0.017 0.000 1.297 88 Q HN 0.901 nan 8.270 nan 0.000 0.419 89 S N -1.561 113.928 115.700 -0.351 0.000 2.561 89 S HA 0.194 4.665 4.470 0.001 0.000 0.225 89 S C 1.085 175.439 174.600 -0.409 0.000 0.977 89 S CA 0.272 57.992 58.200 -0.801 0.000 0.926 89 S CB 0.002 62.636 63.200 -0.945 0.000 0.769 89 S HN 0.583 nan 8.310 nan 0.000 0.533 90 G N 0.604 109.352 108.800 -0.086 0.000 2.725 90 G HA2 -0.212 3.748 3.960 0.001 0.000 0.220 90 G HA3 -0.212 3.748 3.960 0.001 0.000 0.220 90 G C -0.871 174.237 174.900 0.347 0.000 1.357 90 G CA -0.431 44.754 45.100 0.141 0.000 0.866 90 G HN 0.402 nan 8.290 nan 0.000 0.548 91 W N 1.153 122.516 121.300 0.105 0.000 2.110 91 W HA 0.604 5.264 4.660 0.001 0.000 0.450 91 W C 0.917 177.713 176.519 0.461 0.000 0.893 91 W CA -0.013 57.494 57.345 0.270 0.000 1.688 91 W CB -0.231 29.369 29.460 0.234 0.000 1.779 91 W HN 0.708 nan 8.180 nan 0.000 0.300 92 T N -0.234 114.624 114.554 0.508 0.000 2.923 92 T HA 0.277 4.628 4.350 0.001 0.000 0.311 92 T C 1.200 175.790 174.700 -0.183 0.000 1.183 92 T CA 0.000 62.213 62.100 0.188 0.000 1.020 92 T CB 1.272 70.230 68.868 0.150 0.000 1.165 92 T HN 0.227 nan 8.240 nan 0.000 0.482 93 T N 0.826 115.038 114.554 -0.570 0.000 2.942 93 T HA 0.178 4.528 4.350 0.001 0.000 0.265 93 T C 0.424 174.800 174.700 -0.539 0.000 1.062 93 T CA 0.898 62.621 62.100 -0.628 0.000 1.139 93 T CB -0.302 68.179 68.868 -0.646 0.000 0.883 93 T HN 0.704 nan 8.240 nan 0.000 0.468 94 H N -0.734 118.269 119.070 -0.110 0.000 2.851 94 H HA 0.680 5.236 4.556 0.001 0.000 0.372 94 H C -1.818 173.588 175.328 0.131 0.000 1.158 94 H CA -1.129 54.913 56.048 -0.010 0.000 1.159 94 H CB 1.932 31.667 29.762 -0.045 0.000 1.757 94 H HN 0.262 nan 8.280 nan 0.000 0.546 95 F N 1.860 121.841 119.950 0.051 0.000 2.604 95 F HA 0.469 4.997 4.527 0.001 0.000 0.316 95 F C -1.734 174.068 175.800 0.003 0.000 1.136 95 F CA -0.655 57.356 58.000 0.018 0.000 0.989 95 F CB 1.195 40.196 39.000 0.001 0.000 1.258 95 F HN 0.419 nan 8.300 nan 0.000 0.451 96 I N 4.636 124.800 120.570 -0.677 0.000 2.331 96 I HA 0.380 4.550 4.170 0.001 0.000 0.292 96 I C -0.255 175.388 176.117 -0.789 0.000 0.998 96 I CA -0.289 60.696 61.300 -0.525 0.000 1.267 96 I CB 1.519 39.312 38.000 -0.345 0.000 1.386 96 I HN 0.542 nan 8.210 nan 0.000 0.476 97 S N 3.730 119.203 115.700 -0.378 0.000 2.548 97 S HA 0.290 4.760 4.470 0.001 0.000 0.286 97 S C 0.103 174.626 174.600 -0.128 0.000 1.098 97 S CA -0.798 57.268 58.200 -0.223 0.000 0.930 97 S CB 1.443 64.630 63.200 -0.023 0.000 1.070 97 S HN 0.703 nan 8.310 nan 0.000 0.480 98 D N 1.722 122.077 120.400 -0.074 0.000 2.328 98 D HA 0.226 4.866 4.640 0.001 0.000 0.221 98 D C 1.306 177.610 176.300 0.006 0.000 1.072 98 D CA 0.674 54.658 54.000 -0.026 0.000 0.850 98 D CB -0.320 40.475 40.800 -0.008 0.000 0.922 98 D HN 1.087 nan 8.370 nan 0.000 0.516 99 G N 0.692 109.449 108.800 -0.070 0.000 2.195 99 G HA2 -0.354 3.606 3.960 0.001 0.000 0.246 99 G HA3 -0.354 3.606 3.960 0.001 0.000 0.246 99 G C 1.236 176.141 174.900 0.008 0.000 0.984 99 G CA 0.381 45.406 45.100 -0.125 0.000 0.633 99 G HN 0.242 nan 8.290 nan 0.000 0.525 100 K N 0.631 121.054 120.400 0.038 0.000 1.977 100 K HA -0.082 4.238 4.320 0.001 0.000 0.218 100 K C 2.496 179.137 176.600 0.068 0.000 1.051 100 K CA 1.991 58.318 56.287 0.067 0.000 0.953 100 K CB -1.190 31.346 32.500 0.059 0.000 0.727 100 K HN 0.651 nan 8.250 nan 0.000 0.445 101 G N 0.925 109.756 108.800 0.052 0.000 3.088 101 G HA2 0.117 4.078 3.960 0.001 0.000 0.212 101 G HA3 0.117 4.078 3.960 0.001 0.000 0.212 101 G C 0.463 175.383 174.900 0.034 0.000 1.173 101 G CA -0.238 44.893 45.100 0.052 0.000 0.779 101 G HN 0.061 nan 8.290 nan 0.000 0.540 102 L N 0.670 121.883 121.223 -0.017 0.000 2.416 102 L HA 0.337 4.677 4.340 0.001 0.000 0.272 102 L C 0.245 177.171 176.870 0.093 0.000 1.161 102 L CA -0.055 54.741 54.840 -0.072 0.000 0.845 102 L CB 1.019 42.795 42.059 -0.472 0.000 1.119 102 L HN 0.131 nan 8.230 nan 0.000 0.464 103 E N 3.385 123.644 120.200 0.099 0.000 2.199 103 E HA 0.284 4.635 4.350 0.001 0.000 0.265 103 E C -1.124 175.570 176.600 0.157 0.000 0.882 103 E CA -0.836 55.651 56.400 0.144 0.000 0.759 103 E CB 1.393 31.151 29.700 0.098 0.000 1.148 103 E HN 0.429 nan 8.360 nan 0.000 0.412 104 K N 3.092 123.607 120.400 0.192 0.000 2.298 104 K HA 0.167 4.487 4.320 0.001 0.000 0.280 104 K C -0.139 176.510 176.600 0.082 0.000 1.032 104 K CA -0.567 55.809 56.287 0.148 0.000 0.958 104 K CB 0.695 33.265 32.500 0.116 0.000 0.978 104 K HN 0.357 nan 8.250 nan 0.000 0.472 105 L N 2.538 123.782 121.223 0.034 0.000 2.473 105 L HA 0.047 4.387 4.340 0.001 0.000 0.268 105 L C 0.478 177.413 176.870 0.109 0.000 1.215 105 L CA 0.312 55.156 54.840 0.007 0.000 0.823 105 L CB 0.098 42.048 42.059 -0.182 0.000 1.099 105 L HN 0.474 nan 8.230 nan 0.000 0.483 106 L N 1.536 122.892 121.223 0.222 0.000 2.615 106 L HA -0.028 4.312 4.340 0.001 0.000 0.284 106 L C 0.615 177.620 176.870 0.225 0.000 1.237 106 L CA -0.052 54.927 54.840 0.231 0.000 0.905 106 L CB 0.043 42.272 42.059 0.284 0.000 1.149 106 L HN 0.798 nan 8.230 nan 0.000 0.499 107 T N 0.396 115.027 114.554 0.127 0.000 2.900 107 T HA 0.080 4.431 4.350 0.001 0.000 0.307 107 T C 0.470 175.234 174.700 0.107 0.000 1.065 107 T CA -0.565 61.596 62.100 0.103 0.000 1.105 107 T CB 0.825 69.725 68.868 0.055 0.000 0.979 107 T HN 0.758 nan 8.240 nan 0.000 0.544 108 E N -0.869 119.392 120.200 0.103 0.000 2.513 108 E HA -0.160 4.190 4.350 0.001 0.000 0.257 108 E C -0.530 176.130 176.600 0.100 0.000 1.098 108 E CA 0.175 56.622 56.400 0.079 0.000 0.752 108 E CB -1.147 28.568 29.700 0.024 0.000 1.324 108 E HN 0.740 nan 8.360 nan 0.000 0.403 109 W N 1.994 123.289 121.300 -0.009 0.000 2.308 109 W HA 0.167 4.828 4.660 0.001 0.000 0.324 109 W C -2.206 174.309 176.519 -0.007 0.000 1.387 109 W CA -1.523 55.815 57.345 -0.013 0.000 1.250 109 W CB 0.310 29.764 29.460 -0.010 0.000 1.257 109 W HN -0.057 nan 8.180 nan 0.000 0.554 110 P HA 0.010 nan 4.420 nan 0.000 0.271 110 P C 0.430 177.784 177.300 0.089 0.000 1.216 110 P CA 0.180 63.230 63.100 -0.084 0.000 0.771 110 P CB 0.839 32.415 31.700 -0.208 0.000 0.864 111 D N 2.254 122.721 120.400 0.113 0.000 2.182 111 D HA -0.178 4.463 4.640 0.001 0.000 0.201 111 D C 1.626 178.003 176.300 0.128 0.000 0.986 111 D CA 1.364 55.449 54.000 0.142 0.000 0.847 111 D CB -0.116 40.741 40.800 0.094 0.000 0.942 111 D HN 0.567 nan 8.370 nan 0.000 0.467 112 K N 0.204 120.651 120.400 0.079 0.000 2.283 112 K HA -0.056 4.265 4.320 0.001 0.000 0.202 112 K C 0.636 177.297 176.600 0.102 0.000 1.048 112 K CA 0.574 56.908 56.287 0.077 0.000 0.948 112 K CB -0.065 32.465 32.500 0.050 0.000 0.742 112 K HN 0.126 nan 8.250 nan 0.000 0.458 113 L N 3.850 125.125 121.223 0.086 0.000 2.265 113 L HA 0.316 4.656 4.340 0.001 0.000 0.288 113 L C -2.163 174.889 176.870 0.303 0.000 1.058 113 L CA -2.586 52.313 54.840 0.098 0.000 0.809 113 L CB 0.855 42.809 42.059 -0.176 0.000 1.179 113 L HN 0.001 nan 8.230 nan 0.000 0.429 114 P HA 0.016 nan 4.420 nan 0.000 0.268 114 P C 0.845 178.165 177.300 0.033 0.000 1.204 114 P CA -0.139 62.995 63.100 0.056 0.000 0.768 114 P CB 1.033 32.691 31.700 -0.069 0.000 0.842 115 L N 2.266 123.402 121.223 -0.144 0.000 2.187 115 L HA -0.208 4.132 4.340 0.001 0.000 0.213 115 L C 2.505 179.099 176.870 -0.460 0.000 1.100 115 L CA 1.976 56.577 54.840 -0.398 0.000 0.765 115 L CB -1.031 40.880 42.059 -0.246 0.000 0.904 115 L HN 0.438 nan 8.230 nan 0.000 0.437 116 S N -0.100 115.146 115.700 -0.757 0.000 2.469 116 S HA -0.128 4.343 4.470 0.001 0.000 0.238 116 S C 1.849 176.282 174.600 -0.278 0.000 0.998 116 S CA 0.751 58.548 58.200 -0.672 0.000 0.957 116 S CB -0.599 61.985 63.200 -1.027 0.000 0.764 116 S HN 0.417 nan 8.310 nan 0.000 0.514 117 L N 0.954 122.082 121.223 -0.158 0.000 2.265 117 L HA -0.040 4.300 4.340 0.001 0.000 0.215 117 L C 2.897 179.826 176.870 0.100 0.000 1.117 117 L CA 0.972 55.791 54.840 -0.037 0.000 0.782 117 L CB -0.783 41.259 42.059 -0.028 0.000 0.914 117 L HN 0.479 nan 8.230 nan 0.000 0.441 118 A N -0.319 122.543 122.820 0.069 0.000 2.216 118 A HA -0.043 4.278 4.320 0.001 0.000 0.214 118 A C 1.990 179.591 177.584 0.028 0.000 1.160 118 A CA 0.994 53.059 52.037 0.046 0.000 0.725 118 A CB -0.332 18.529 19.000 -0.232 0.000 0.784 118 A HN 0.459 nan 8.150 nan 0.000 0.472 119 L N -2.418 118.808 121.223 0.004 0.000 2.693 119 L HA 0.293 4.634 4.340 0.001 0.000 0.235 119 L C 1.667 178.570 176.870 0.056 0.000 1.127 119 L CA 0.323 55.182 54.840 0.032 0.000 0.914 119 L CB 0.393 42.459 42.059 0.013 0.000 1.193 119 L HN 0.436 nan 8.230 nan 0.000 0.502 120 G N -1.125 107.704 108.800 0.048 0.000 2.710 120 G HA2 0.032 3.993 3.960 0.001 0.000 0.198 120 G HA3 0.032 3.993 3.960 0.001 0.000 0.198 120 G C 0.890 175.835 174.900 0.075 0.000 1.797 120 G CA 0.639 45.778 45.100 0.064 0.000 0.759 120 G HN -0.113 nan 8.290 nan 0.000 0.808 121 T N 1.531 116.119 114.554 0.056 0.000 2.665 121 T HA -0.075 4.275 4.350 0.001 0.000 0.268 121 T C 1.537 176.270 174.700 0.055 0.000 1.035 121 T CA 1.174 63.313 62.100 0.065 0.000 1.151 121 T CB -0.253 68.646 68.868 0.051 0.000 0.862 121 T HN 0.181 nan 8.240 nan 0.000 0.438 122 I N 1.352 121.951 120.570 0.047 0.000 3.478 122 I HA 0.438 4.608 4.170 0.001 0.000 0.347 122 I C 0.901 177.092 176.117 0.124 0.000 1.443 122 I CA -0.572 60.767 61.300 0.065 0.000 1.097 122 I CB 0.029 38.053 38.000 0.041 0.000 1.598 122 I HN 0.204 nan 8.210 nan 0.000 0.474 123 G N 0.442 109.301 108.800 0.098 0.000 2.846 123 G HA2 0.194 4.154 3.960 0.001 0.000 0.299 123 G HA3 0.194 4.154 3.960 0.001 0.000 0.299 123 G C 0.354 175.327 174.900 0.122 0.000 1.242 123 G CA -0.400 44.765 45.100 0.108 0.000 0.800 123 G HN -0.069 nan 8.290 nan 0.000 0.538 124 M N 0.443 120.125 119.600 0.138 0.000 2.082 124 M HA -0.044 4.436 4.480 0.001 0.000 0.258 124 M C -0.595 175.821 176.300 0.195 0.000 1.069 124 M CA 2.195 57.598 55.300 0.172 0.000 1.102 124 M CB -1.447 31.253 32.600 0.167 0.000 1.336 124 M HN 0.200 nan 8.290 nan 0.000 0.404 125 P HA -0.048 nan 4.420 nan 0.000 0.217 125 P C 1.397 178.803 177.300 0.176 0.000 1.150 125 P CA 1.977 65.189 63.100 0.185 0.000 0.832 125 P CB -0.513 31.279 31.700 0.154 0.000 0.787 126 G N -0.433 108.452 108.800 0.142 0.000 2.408 126 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 126 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 126 G C 1.462 176.440 174.900 0.131 0.000 1.150 126 G CA 0.413 45.587 45.100 0.124 0.000 0.776 126 G HN 0.216 nan 8.290 nan 0.000 0.542 127 L N 0.441 121.746 121.223 0.137 0.000 2.093 127 L HA -0.051 4.290 4.340 0.001 0.000 0.208 127 L C 3.167 180.222 176.870 0.310 0.000 1.085 127 L CA 1.338 56.265 54.840 0.146 0.000 0.755 127 L CB -0.644 41.557 42.059 0.237 0.000 0.904 127 L HN 0.156 nan 8.230 nan 0.000 0.435 128 T N 0.025 114.797 114.554 0.363 0.000 2.708 128 T HA -0.202 4.148 4.350 0.001 0.000 0.266 128 T C 2.028 177.053 174.700 0.542 0.000 1.037 128 T CA 1.445 63.859 62.100 0.523 0.000 1.146 128 T CB -0.265 68.879 68.868 0.459 0.000 0.865 128 T HN 0.445 nan 8.240 nan 0.000 0.435 129 A N 0.419 123.440 122.820 0.335 0.000 1.902 129 A HA -0.111 4.209 4.320 0.001 0.000 0.217 129 A C 2.080 179.728 177.584 0.106 0.000 1.181 129 A CA 1.688 53.803 52.037 0.130 0.000 0.623 129 A CB -1.132 17.848 19.000 -0.033 0.000 0.818 129 A HN 0.609 nan 8.150 nan 0.000 0.443 130 Y N -0.672 119.577 120.300 -0.086 0.000 2.070 130 Y HA -0.273 4.277 4.550 0.001 0.000 0.280 130 Y C 2.036 177.683 175.900 -0.422 0.000 1.148 130 Y CA 2.463 60.395 58.100 -0.280 0.000 1.125 130 Y CB -0.403 37.767 38.460 -0.482 0.000 0.975 130 Y HN 0.283 nan 8.280 nan 0.000 0.492 131 F N -0.184 119.739 119.950 -0.045 0.000 2.259 131 F HA 0.014 4.541 4.527 0.001 0.000 0.298 131 F C 2.551 177.974 175.800 -0.628 0.000 1.088 131 F CA 1.230 58.868 58.000 -0.603 0.000 1.358 131 F CB -1.193 36.925 39.000 -1.470 0.000 1.040 131 F HN 0.127 nan 8.300 nan 0.000 0.505 132 G N -0.155 108.471 108.800 -0.291 0.000 2.402 132 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 132 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 132 G C 1.756 176.610 174.900 -0.077 0.000 1.162 132 G CA 0.466 45.219 45.100 -0.578 0.000 0.777 132 G HN 0.310 nan 8.290 nan 0.000 0.539 133 L N -0.080 121.233 121.223 0.149 0.000 2.034 133 L HA 0.156 4.496 4.340 0.001 0.000 0.203 133 L C 2.888 179.706 176.870 -0.085 0.000 1.074 133 L CA 0.936 55.817 54.840 0.067 0.000 0.748 133 L CB -0.264 41.770 42.059 -0.042 0.000 0.905 133 L HN 0.191 nan 8.230 nan 0.000 0.439 134 L N -0.794 120.302 121.223 -0.211 0.000 2.093 134 L HA -0.147 4.193 4.340 0.001 0.000 0.208 134 L C 2.465 179.259 176.870 -0.127 0.000 1.085 134 L CA 0.904 55.601 54.840 -0.240 0.000 0.755 134 L CB -0.375 41.394 42.059 -0.483 0.000 0.904 134 L HN 0.324 nan 8.230 nan 0.000 0.435 135 E N -0.543 119.595 120.200 -0.104 0.000 2.152 135 E HA -0.003 4.348 4.350 0.001 0.000 0.195 135 E C 2.355 178.973 176.600 0.031 0.000 0.934 135 E CA 0.636 57.051 56.400 0.025 0.000 0.869 135 E CB -0.158 29.637 29.700 0.158 0.000 0.842 135 E HN 0.163 nan 8.360 nan 0.000 0.472 136 V N 0.968 120.842 119.914 -0.067 0.000 2.244 136 V HA -0.224 3.896 4.120 0.001 0.000 0.244 136 V C 2.542 178.619 176.094 -0.028 0.000 1.042 136 V CA 1.591 63.850 62.300 -0.068 0.000 1.006 136 V CB -0.562 31.091 31.823 -0.283 0.000 0.641 136 V HN 0.267 nan 8.190 nan 0.000 0.446 137 c N 0.247 118.824 118.600 -0.040 0.000 2.450 137 c HA 0.273 4.843 4.570 0.001 0.000 0.279 137 c C 2.009 176.112 174.090 0.021 0.000 1.335 137 c CA 0.567 56.907 56.329 0.018 0.000 1.749 137 c CB -1.301 41.242 42.510 0.055 0.000 1.963 137 c HN 0.939 nan 8.230 nan 0.000 0.501 138 G N 1.048 109.846 108.800 -0.003 0.000 2.295 138 G HA2 -0.191 3.770 3.960 0.001 0.000 0.287 138 G HA3 -0.191 3.770 3.960 0.001 0.000 0.287 138 G C 0.109 175.005 174.900 -0.008 0.000 1.055 138 G CA 0.444 45.543 45.100 -0.003 0.000 0.922 138 G HN 1.154 nan 8.290 nan 0.000 0.503 139 V N -2.951 116.950 119.914 -0.022 0.000 2.763 139 V HA 0.580 4.700 4.120 0.001 0.000 0.306 139 V C 1.046 177.115 176.094 -0.041 0.000 1.059 139 V CA 0.298 62.583 62.300 -0.025 0.000 1.138 139 V CB 1.422 33.222 31.823 -0.038 0.000 0.940 139 V HN 0.168 nan 8.190 nan 0.000 0.489 140 K N 2.475 122.856 120.400 -0.030 0.000 2.440 140 K HA 0.399 4.720 4.320 0.001 0.000 0.207 140 K C 0.605 177.182 176.600 -0.038 0.000 1.112 140 K CA 0.732 56.999 56.287 -0.032 0.000 1.036 140 K CB 1.187 33.677 32.500 -0.017 0.000 0.935 140 K HN 1.477 nan 8.250 nan 0.000 0.564 141 G N -0.527 108.248 108.800 -0.041 0.000 2.957 141 G HA2 0.284 4.245 3.960 0.001 0.000 0.636 141 G HA3 0.284 4.245 3.960 0.001 0.000 0.636 141 G C 0.365 175.246 174.900 -0.033 0.000 1.401 141 G CA -0.010 45.062 45.100 -0.046 0.000 0.941 141 G HN 0.273 nan 8.290 nan 0.000 0.610 142 G N 0.677 109.455 108.800 -0.036 0.000 2.234 142 G HA2 -0.127 3.834 3.960 0.001 0.000 0.235 142 G HA3 -0.127 3.834 3.960 0.001 0.000 0.235 142 G C 0.351 175.240 174.900 -0.017 0.000 0.997 142 G CA 1.071 46.155 45.100 -0.027 0.000 0.623 142 G HN 1.270 nan 8.290 nan 0.000 0.514 143 E N 0.769 120.963 120.200 -0.010 0.000 2.371 143 E HA 0.571 4.922 4.350 0.001 0.000 0.257 143 E C 0.105 176.715 176.600 0.017 0.000 1.134 143 E CA 0.375 56.782 56.400 0.011 0.000 0.919 143 E CB 0.601 30.317 29.700 0.028 0.000 1.025 143 E HN 0.109 nan 8.360 nan 0.000 0.438 144 T N 1.113 115.694 114.554 0.044 0.000 2.756 144 T HA 0.411 4.761 4.350 0.001 0.000 0.290 144 T C -0.703 174.117 174.700 0.200 0.000 0.985 144 T CA -0.671 61.475 62.100 0.076 0.000 0.955 144 T CB 0.576 69.441 68.868 -0.005 0.000 0.930 144 T HN 0.108 nan 8.240 nan 0.000 0.451 145 V N 4.998 125.028 119.914 0.194 0.000 2.483 145 V HA 0.505 4.626 4.120 0.001 0.000 0.295 145 V C -0.097 176.174 176.094 0.296 0.000 1.035 145 V CA -0.951 61.487 62.300 0.229 0.000 0.896 145 V CB 1.840 33.724 31.823 0.103 0.000 0.986 145 V HN 0.700 nan 8.190 nan 0.000 0.447 146 L N 5.040 126.442 121.223 0.299 0.000 2.329 146 L HA 0.795 5.135 4.340 0.001 0.000 0.279 146 L C -1.121 175.985 176.870 0.395 0.000 1.014 146 L CA -0.528 54.439 54.840 0.212 0.000 0.814 146 L CB 1.908 43.816 42.059 -0.252 0.000 1.257 146 L HN 0.536 nan 8.230 nan 0.000 0.424 147 V N 4.415 124.537 119.914 0.345 0.000 2.623 147 V HA 0.467 4.587 4.120 0.001 0.000 0.304 147 V C -0.056 176.177 176.094 0.231 0.000 1.054 147 V CA -0.301 62.189 62.300 0.316 0.000 0.882 147 V CB 2.436 34.364 31.823 0.175 0.000 1.002 147 V HN 0.962 nan 8.190 nan 0.000 0.424 148 S N 5.217 121.039 115.700 0.204 0.000 2.669 148 S HA 0.744 5.215 4.470 0.001 0.000 0.270 148 S C 0.911 175.438 174.600 -0.121 0.000 1.225 148 S CA -0.026 58.105 58.200 -0.116 0.000 0.991 148 S CB 1.495 64.509 63.200 -0.309 0.000 0.987 148 S HN 2.563 nan 8.310 nan 0.000 0.552 149 A N -0.640 122.043 122.820 -0.229 0.000 2.748 149 A HA -0.131 4.189 4.320 0.001 0.000 0.297 149 A C 1.598 179.139 177.584 -0.072 0.000 1.508 149 A CA 0.995 52.952 52.037 -0.134 0.000 0.799 149 A CB -2.255 16.683 19.000 -0.102 0.000 1.011 149 A HN 1.922 nan 8.150 nan 0.000 0.500 150 A N -0.813 121.953 122.820 -0.090 0.000 1.978 150 A HA 0.191 4.511 4.320 0.001 0.000 0.220 150 A C 2.201 179.721 177.584 -0.107 0.000 1.170 150 A CA 2.007 54.000 52.037 -0.073 0.000 0.636 150 A CB -0.572 18.330 19.000 -0.163 0.000 0.810 150 A HN 2.212 nan 8.150 nan 0.000 0.448 151 A N -0.682 122.070 122.820 -0.113 0.000 2.307 151 A HA 0.505 4.826 4.320 0.001 0.000 0.218 151 A C 1.229 178.797 177.584 -0.028 0.000 1.228 151 A CA 0.603 52.605 52.037 -0.059 0.000 0.857 151 A CB -0.750 18.199 19.000 -0.085 0.000 0.897 151 A HN 0.658 nan 8.150 nan 0.000 0.495 152 G N -2.291 106.500 108.800 -0.016 0.000 2.543 152 G HA2 0.449 4.409 3.960 0.001 0.000 0.290 152 G HA3 0.449 4.409 3.960 0.001 0.000 0.290 152 G C 1.164 176.092 174.900 0.048 0.000 1.310 152 G CA 0.086 45.187 45.100 0.001 0.000 1.025 152 G HN 0.447 nan 8.290 nan 0.000 0.502 153 A N -1.059 121.798 122.820 0.060 0.000 1.865 153 A HA -0.043 4.277 4.320 0.001 0.000 0.217 153 A C 2.521 180.161 177.584 0.093 0.000 1.191 153 A CA 2.303 54.392 52.037 0.088 0.000 0.623 153 A CB -0.857 18.199 19.000 0.094 0.000 0.826 153 A HN 0.533 nan 8.150 nan 0.000 0.444 154 V N -0.223 119.746 119.914 0.092 0.000 2.283 154 V HA -0.107 4.013 4.120 0.001 0.000 0.243 154 V C 2.871 178.948 176.094 -0.030 0.000 1.039 154 V CA 1.859 64.204 62.300 0.074 0.000 1.016 154 V CB -1.584 30.335 31.823 0.159 0.000 0.650 154 V HN 0.623 nan 8.190 nan 0.000 0.449 155 G N 0.563 109.357 108.800 -0.010 0.000 2.469 155 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 155 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 155 G C 1.875 176.828 174.900 0.088 0.000 1.150 155 G CA 1.625 46.715 45.100 -0.017 0.000 0.763 155 G HN 0.647 nan 8.290 nan 0.000 0.561 156 S N -0.021 115.754 115.700 0.126 0.000 2.402 156 S HA -0.039 4.431 4.470 0.001 0.000 0.229 156 S C 2.233 176.938 174.600 0.174 0.000 1.021 156 S CA 1.351 59.686 58.200 0.225 0.000 0.974 156 S CB -0.243 63.099 63.200 0.237 0.000 0.800 156 S HN 0.121 nan 8.310 nan 0.000 0.484 157 V N 1.498 121.463 119.914 0.086 0.000 2.407 157 V HA -0.058 4.062 4.120 0.001 0.000 0.245 157 V C 2.646 178.704 176.094 -0.061 0.000 1.041 157 V CA 1.240 63.566 62.300 0.044 0.000 1.040 157 V CB -0.662 31.200 31.823 0.065 0.000 0.671 157 V HN 0.430 nan 8.190 nan 0.000 0.455 158 V N 1.228 121.045 119.914 -0.162 0.000 2.287 158 V HA -0.232 3.889 4.120 0.001 0.000 0.248 158 V C 2.671 178.610 176.094 -0.257 0.000 1.053 158 V CA 2.416 64.528 62.300 -0.314 0.000 1.027 158 V CB -1.469 29.973 31.823 -0.634 0.000 0.646 158 V HN 0.604 nan 8.190 nan 0.000 0.447 159 G N -1.311 107.365 108.800 -0.207 0.000 2.418 159 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 159 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 159 G C 1.507 176.098 174.900 -0.515 0.000 1.158 159 G CA 0.791 45.546 45.100 -0.575 0.000 0.771 159 G HN 0.567 nan 8.290 nan 0.000 0.545 160 Q N -0.383 119.260 119.800 -0.261 0.000 2.123 160 Q HA 0.118 4.458 4.340 0.001 0.000 0.199 160 Q C 2.594 178.422 176.000 -0.286 0.000 0.966 160 Q CA 0.596 56.269 55.803 -0.216 0.000 0.845 160 Q CB -0.076 28.617 28.738 -0.075 0.000 0.907 160 Q HN 0.515 nan 8.270 nan 0.000 0.439 161 I N 0.597 120.994 120.570 -0.288 0.000 2.252 161 I HA -0.221 3.950 4.170 0.001 0.000 0.245 161 I C 2.402 178.289 176.117 -0.384 0.000 1.102 161 I CA 0.773 61.828 61.300 -0.409 0.000 1.385 161 I CB -0.380 37.429 38.000 -0.318 0.000 1.064 161 I HN 0.137 nan 8.210 nan 0.000 0.414 162 A N 0.816 123.451 122.820 -0.309 0.000 1.902 162 A HA -0.199 4.121 4.320 0.001 0.000 0.217 162 A C 2.295 179.724 177.584 -0.259 0.000 1.181 162 A CA 1.503 53.385 52.037 -0.259 0.000 0.623 162 A CB -0.315 18.544 19.000 -0.234 0.000 0.818 162 A HN 0.184 nan 8.150 nan 0.000 0.443 163 K N -0.133 120.090 120.400 -0.294 0.000 2.057 163 K HA -0.115 4.205 4.320 0.001 0.000 0.206 163 K C 1.877 178.333 176.600 -0.240 0.000 1.050 163 K CA 1.623 57.759 56.287 -0.252 0.000 0.935 163 K CB -0.848 31.500 32.500 -0.254 0.000 0.715 163 K HN 0.659 nan 8.250 nan 0.000 0.439 164 L N -0.748 120.287 121.223 -0.313 0.000 2.376 164 L HA 0.073 4.414 4.340 0.001 0.000 0.219 164 L C 1.434 178.122 176.870 -0.304 0.000 1.133 164 L CA 1.471 56.107 54.840 -0.341 0.000 0.816 164 L CB -0.292 41.447 42.059 -0.532 0.000 0.933 164 L HN -0.200 nan 8.230 nan 0.000 0.449 165 K N 1.018 121.244 120.400 -0.290 0.000 2.444 165 K HA 0.317 4.637 4.320 0.001 0.000 0.193 165 K C 1.236 177.748 176.600 -0.147 0.000 1.024 165 K CA 0.646 56.804 56.287 -0.215 0.000 1.077 165 K CB 0.024 32.392 32.500 -0.219 0.000 0.833 165 K HN 0.555 nan 8.250 nan 0.000 0.517 166 G N 1.417 110.129 108.800 -0.146 0.000 2.142 166 G HA2 -0.243 3.718 3.960 0.001 0.000 0.225 166 G HA3 -0.243 3.718 3.960 0.001 0.000 0.225 166 G C 0.229 175.074 174.900 -0.091 0.000 1.015 166 G CA 0.048 45.084 45.100 -0.106 0.000 0.716 166 G HN 0.266 nan 8.290 nan 0.000 0.508 167 C N -0.245 118.990 119.300 -0.108 0.000 2.349 167 C HA 0.776 5.237 4.460 0.001 0.000 0.361 167 C C 0.805 175.745 174.990 -0.083 0.000 1.189 167 C CA -0.885 58.084 59.018 -0.083 0.000 2.155 167 C CB 1.700 29.390 27.740 -0.084 0.000 2.336 167 C HN 0.594 nan 8.230 nan 0.000 0.540 168 K N 0.976 121.346 120.400 -0.049 0.000 2.183 168 K HA 0.622 4.943 4.320 0.001 0.000 0.274 168 K C -1.292 175.295 176.600 -0.022 0.000 1.009 168 K CA -0.169 56.096 56.287 -0.036 0.000 0.888 168 K CB 1.080 33.573 32.500 -0.012 0.000 1.078 168 K HN 0.558 nan 8.250 nan 0.000 0.459 169 V N 5.378 125.256 119.914 -0.061 0.000 2.604 169 V HA 0.470 4.590 4.120 0.001 0.000 0.305 169 V C -1.266 174.876 176.094 0.081 0.000 1.043 169 V CA -0.659 61.600 62.300 -0.068 0.000 0.888 169 V CB 1.972 33.575 31.823 -0.367 0.000 0.995 169 V HN 0.584 nan 8.190 nan 0.000 0.429 170 V N 5.818 125.875 119.914 0.239 0.000 2.495 170 V HA 0.861 4.981 4.120 0.001 0.000 0.298 170 V C 0.574 176.908 176.094 0.400 0.000 1.031 170 V CA 0.058 62.578 62.300 0.367 0.000 0.871 170 V CB 1.605 33.710 31.823 0.470 0.000 0.988 170 V HN 1.047 nan 8.190 nan 0.000 0.432 171 G N 2.519 111.558 108.800 0.399 0.000 2.482 171 G HA2 0.762 4.722 3.960 0.001 0.000 0.317 171 G HA3 0.762 4.722 3.960 0.001 0.000 0.317 171 G C -0.970 173.816 174.900 -0.189 0.000 1.241 171 G CA -0.476 44.737 45.100 0.188 0.000 0.967 171 G HN 1.082 nan 8.290 nan 0.000 0.482 172 A N 0.144 122.799 122.820 -0.275 0.000 2.330 172 A HA 0.967 5.287 4.320 0.001 0.000 0.313 172 A C 0.037 177.459 177.584 -0.271 0.000 1.124 172 A CA 0.018 51.734 52.037 -0.535 0.000 0.774 172 A CB 1.406 20.097 19.000 -0.516 0.000 1.198 172 A HN 2.031 nan 8.150 nan 0.000 0.465 173 A N 0.921 123.655 122.820 -0.143 0.000 2.564 173 A HA 0.770 5.090 4.320 0.001 0.000 0.288 173 A C 0.482 178.090 177.584 0.040 0.000 1.164 173 A CA -0.098 51.936 52.037 -0.006 0.000 0.712 173 A CB 0.834 19.764 19.000 -0.116 0.000 1.303 173 A HN 1.721 nan 8.150 nan 0.000 0.418 174 G N -0.058 108.723 108.800 -0.031 0.000 3.448 174 G HA2 0.466 4.426 3.960 0.001 0.000 0.261 174 G HA3 0.466 4.426 3.960 0.001 0.000 0.261 174 G C 0.226 174.972 174.900 -0.257 0.000 1.173 174 G CA 0.857 45.749 45.100 -0.347 0.000 0.835 174 G HN 1.707 nan 8.290 nan 0.000 0.534 175 S N -1.688 113.910 115.700 -0.170 0.000 2.547 175 S HA 0.305 4.776 4.470 0.001 0.000 0.270 175 S C -0.233 174.311 174.600 -0.092 0.000 1.150 175 S CA -0.620 57.503 58.200 -0.128 0.000 0.850 175 S CB 1.679 64.812 63.200 -0.111 0.000 1.118 175 S HN -0.126 nan 8.310 nan 0.000 0.461 176 D N 1.390 121.748 120.400 -0.069 0.000 2.144 176 D HA -0.052 4.589 4.640 0.001 0.000 0.199 176 D C 1.571 177.846 176.300 -0.041 0.000 0.984 176 D CA 1.468 55.442 54.000 -0.045 0.000 0.834 176 D CB -0.078 40.702 40.800 -0.033 0.000 0.955 176 D HN 0.769 nan 8.370 nan 0.000 0.465 177 E N 0.658 120.828 120.200 -0.050 0.000 2.077 177 E HA -0.158 4.192 4.350 0.001 0.000 0.193 177 E C 2.013 178.589 176.600 -0.039 0.000 0.989 177 E CA 0.878 57.251 56.400 -0.045 0.000 0.800 177 E CB 0.058 29.721 29.700 -0.062 0.000 0.746 177 E HN 0.270 nan 8.360 nan 0.000 0.452 178 K N 0.243 120.605 120.400 -0.064 0.000 2.057 178 K HA -0.155 4.166 4.320 0.001 0.000 0.207 178 K C 2.079 178.650 176.600 -0.048 0.000 1.049 178 K CA 0.957 57.208 56.287 -0.060 0.000 0.931 178 K CB -0.113 32.327 32.500 -0.100 0.000 0.714 178 K HN 0.025 nan 8.250 nan 0.000 0.440 179 I N 1.357 121.886 120.570 -0.068 0.000 2.226 179 I HA -0.243 3.927 4.170 0.001 0.000 0.245 179 I C 2.325 178.411 176.117 -0.052 0.000 1.100 179 I CA 1.216 62.471 61.300 -0.075 0.000 1.374 179 I CB -0.699 37.278 38.000 -0.039 0.000 1.057 179 I HN 0.117 nan 8.210 nan 0.000 0.413 180 A N -0.770 122.037 122.820 -0.021 0.000 1.902 180 A HA -0.278 4.043 4.320 0.001 0.000 0.217 180 A C 2.408 179.985 177.584 -0.012 0.000 1.181 180 A CA 1.615 53.645 52.037 -0.012 0.000 0.623 180 A CB -1.151 17.848 19.000 -0.002 0.000 0.818 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 Y N 0.638 120.868 120.300 -0.117 0.000 2.181 181 Y HA -0.162 4.389 4.550 0.001 0.000 0.288 181 Y C 1.949 177.771 175.900 -0.130 0.000 1.146 181 Y CA 1.794 59.817 58.100 -0.128 0.000 1.164 181 Y CB -0.314 38.051 38.460 -0.160 0.000 0.982 181 Y HN 0.221 nan 8.280 nan 0.000 0.515 182 L N 0.021 121.106 121.223 -0.230 0.000 2.046 182 L HA -0.260 4.081 4.340 0.001 0.000 0.208 182 L C 2.396 179.159 176.870 -0.178 0.000 1.077 182 L CA 1.812 56.393 54.840 -0.431 0.000 0.747 182 L CB -0.569 41.061 42.059 -0.714 0.000 0.896 182 L HN 0.140 nan 8.230 nan 0.000 0.432 183 K N -0.309 120.028 120.400 -0.105 0.000 2.148 183 K HA -0.187 4.133 4.320 0.001 0.000 0.204 183 K C 2.161 178.727 176.600 -0.057 0.000 1.050 183 K CA 1.149 57.424 56.287 -0.020 0.000 0.942 183 K CB -0.097 32.396 32.500 -0.010 0.000 0.724 183 K HN 0.399 nan 8.250 nan 0.000 0.446 184 Q N 0.641 120.356 119.800 -0.141 0.000 2.084 184 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 184 Q C 2.051 177.941 176.000 -0.184 0.000 0.978 184 Q CA 1.412 57.116 55.803 -0.165 0.000 0.844 184 Q CB -0.174 28.431 28.738 -0.222 0.000 0.898 184 Q HN 0.499 nan 8.270 nan 0.000 0.426 185 I N -3.991 116.419 120.570 -0.266 0.000 3.646 185 I HA 0.291 4.461 4.170 0.001 0.000 0.301 185 I C 0.945 177.050 176.117 -0.020 0.000 1.276 185 I CA 0.816 62.011 61.300 -0.175 0.000 1.254 185 I CB 0.071 37.907 38.000 -0.274 0.000 1.020 185 I HN 0.235 nan 8.210 nan 0.000 0.473 186 G N 0.848 109.661 108.800 0.022 0.000 2.211 186 G HA2 -0.208 3.752 3.960 0.001 0.000 0.201 186 G HA3 -0.208 3.752 3.960 0.001 0.000 0.201 186 G C 0.034 174.957 174.900 0.038 0.000 0.997 186 G CA -0.535 44.570 45.100 0.008 0.000 0.652 186 G HN 0.346 nan 8.290 nan 0.000 0.500 187 F N 2.286 122.191 119.950 -0.074 0.000 2.578 187 F HA 0.204 4.732 4.527 0.001 0.000 0.376 187 F C 1.660 177.451 175.800 -0.014 0.000 1.085 187 F CA 0.392 58.370 58.000 -0.036 0.000 1.260 187 F CB 0.624 39.608 39.000 -0.027 0.000 1.095 187 F HN 0.029 nan 8.300 nan 0.000 0.573 188 D N 2.257 122.723 120.400 0.110 0.000 2.178 188 D HA 0.017 4.657 4.640 0.001 0.000 0.202 188 D C 0.487 176.864 176.300 0.128 0.000 0.974 188 D CA 1.048 55.099 54.000 0.084 0.000 0.841 188 D CB 0.264 41.091 40.800 0.045 0.000 0.953 188 D HN 0.458 nan 8.370 nan 0.000 0.478 189 A N -0.310 122.630 122.820 0.200 0.000 2.594 189 A HA 0.699 5.019 4.320 0.001 0.000 0.295 189 A C -1.634 176.106 177.584 0.260 0.000 1.071 189 A CA -0.137 52.026 52.037 0.209 0.000 0.685 189 A CB 2.095 21.223 19.000 0.213 0.000 1.285 189 A HN 0.097 nan 8.150 nan 0.000 0.405 190 A N 0.327 123.279 122.820 0.220 0.000 2.594 190 A HA 0.864 5.184 4.320 0.001 0.000 0.296 190 A C -1.176 176.533 177.584 0.208 0.000 1.061 190 A CA -0.245 51.872 52.037 0.134 0.000 0.689 190 A CB 0.740 19.723 19.000 -0.028 0.000 1.280 190 A HN 2.187 nan 8.150 nan 0.000 0.406 191 F N 0.290 120.288 119.950 0.079 0.000 2.619 191 F HA 0.700 5.228 4.527 0.001 0.000 0.308 191 F C -0.625 175.222 175.800 0.077 0.000 1.097 191 F CA -1.179 56.864 58.000 0.073 0.000 0.953 191 F CB 1.496 40.554 39.000 0.096 0.000 1.287 191 F HN 0.427 nan 8.300 nan 0.000 0.446 192 N N 2.545 121.359 118.700 0.190 0.000 2.399 192 N HA 0.011 4.751 4.740 0.001 0.000 0.259 192 N C 0.581 176.201 175.510 0.184 0.000 1.160 192 N CA -0.281 52.793 53.050 0.041 0.000 0.946 192 N CB 0.303 38.782 38.487 -0.015 0.000 1.156 192 N HN 0.861 nan 8.380 nan 0.000 0.489 193 Y N 3.327 123.702 120.300 0.125 0.000 2.483 193 Y HA 0.037 4.587 4.550 0.001 0.000 0.291 193 Y C 1.314 177.327 175.900 0.188 0.000 1.143 193 Y CA 1.036 59.308 58.100 0.286 0.000 1.289 193 Y CB -0.045 38.536 38.460 0.201 0.000 0.983 193 Y HN 0.366 nan 8.280 nan 0.000 0.556 194 K N 0.250 120.397 120.400 -0.421 0.000 2.228 194 K HA 0.005 4.325 4.320 0.001 0.000 0.202 194 K C 1.327 177.883 176.600 -0.074 0.000 1.051 194 K CA 1.420 57.540 56.287 -0.279 0.000 0.960 194 K CB -0.049 32.203 32.500 -0.414 0.000 0.743 194 K HN 0.539 nan 8.250 nan 0.000 0.458 195 T N -1.247 113.287 114.554 -0.033 0.000 3.176 195 T HA 0.156 4.507 4.350 0.001 0.000 0.263 195 T C 0.555 175.280 174.700 0.042 0.000 1.021 195 T CA -0.636 61.466 62.100 0.003 0.000 0.905 195 T CB -0.535 68.326 68.868 -0.010 0.000 1.057 195 T HN -0.055 nan 8.240 nan 0.000 0.558 196 V N 0.541 120.506 119.914 0.085 0.000 2.843 196 V HA 0.394 4.514 4.120 0.001 0.000 0.305 196 V C 1.464 177.573 176.094 0.025 0.000 1.065 196 V CA -0.316 62.022 62.300 0.063 0.000 1.116 196 V CB 0.526 32.398 31.823 0.082 0.000 0.968 196 V HN 0.273 nan 8.190 nan 0.000 0.487 197 N N 2.011 120.709 118.700 -0.004 0.000 2.290 197 N HA -0.025 4.716 4.740 0.001 0.000 0.179 197 N C 0.625 176.126 175.510 -0.014 0.000 1.016 197 N CA 1.263 54.308 53.050 -0.008 0.000 0.871 197 N CB 0.262 38.739 38.487 -0.017 0.000 0.987 197 N HN 0.974 nan 8.380 nan 0.000 0.431 198 S N -0.562 115.117 115.700 -0.035 0.000 2.720 198 S HA 0.260 4.731 4.470 0.001 0.000 0.278 198 S C 0.449 174.998 174.600 -0.086 0.000 1.172 198 S CA -0.758 57.414 58.200 -0.047 0.000 1.019 198 S CB 0.278 63.446 63.200 -0.053 0.000 1.049 198 S HN 0.248 nan 8.310 nan 0.000 0.483 199 L N 3.831 125.017 121.223 -0.063 0.000 2.012 199 L HA -0.068 4.273 4.340 0.001 0.000 0.210 199 L C 2.473 179.231 176.870 -0.187 0.000 1.073 199 L CA 2.019 56.799 54.840 -0.101 0.000 0.748 199 L CB -0.259 41.766 42.059 -0.056 0.000 0.891 199 L HN 0.933 nan 8.230 nan 0.000 0.431 200 E N -0.272 119.845 120.200 -0.138 0.000 2.085 200 E HA -0.276 4.074 4.350 0.001 0.000 0.194 200 E C 1.958 178.484 176.600 -0.123 0.000 0.994 200 E CA 1.625 57.950 56.400 -0.125 0.000 0.801 200 E CB 0.050 29.698 29.700 -0.086 0.000 0.743 200 E HN 0.557 nan 8.360 nan 0.000 0.453 201 E N -0.175 119.952 120.200 -0.121 0.000 2.106 201 E HA -0.165 4.185 4.350 0.001 0.000 0.192 201 E C 2.004 178.503 176.600 -0.169 0.000 0.984 201 E CA 0.688 57.020 56.400 -0.114 0.000 0.806 201 E CB -0.069 29.578 29.700 -0.088 0.000 0.750 201 E HN 0.299 nan 8.360 nan 0.000 0.458 202 A N 1.324 123.973 122.820 -0.286 0.000 1.902 202 A HA -0.151 4.170 4.320 0.001 0.000 0.217 202 A C 2.194 179.508 177.584 -0.451 0.000 1.181 202 A CA 1.031 52.760 52.037 -0.514 0.000 0.623 202 A CB -0.588 17.807 19.000 -1.009 0.000 0.818 202 A HN 0.120 nan 8.150 nan 0.000 0.443 203 L N -0.893 120.137 121.223 -0.321 0.000 2.093 203 L HA -0.166 4.174 4.340 0.001 0.000 0.208 203 L C 2.564 179.480 176.870 0.076 0.000 1.085 203 L CA 1.522 56.351 54.840 -0.019 0.000 0.755 203 L CB -0.407 41.646 42.059 -0.009 0.000 0.904 203 L HN 0.335 nan 8.230 nan 0.000 0.435 204 K N 0.224 120.610 120.400 -0.022 0.000 2.057 204 K HA -0.221 4.099 4.320 0.001 0.000 0.207 204 K C 2.187 178.767 176.600 -0.034 0.000 1.049 204 K CA 1.339 57.610 56.287 -0.027 0.000 0.931 204 K CB -0.058 32.415 32.500 -0.045 0.000 0.714 204 K HN 0.169 nan 8.250 nan 0.000 0.440 205 K N 0.881 121.255 120.400 -0.043 0.000 2.025 205 K HA -0.103 4.217 4.320 0.001 0.000 0.207 205 K C 2.138 178.742 176.600 0.007 0.000 1.049 205 K CA 1.187 57.457 56.287 -0.028 0.000 0.933 205 K CB -0.114 32.361 32.500 -0.041 0.000 0.714 205 K HN 0.091 nan 8.250 nan 0.000 0.438 206 A N 0.215 123.065 122.820 0.050 0.000 1.917 206 A HA -0.099 4.221 4.320 0.001 0.000 0.219 206 A C 1.292 178.919 177.584 0.071 0.000 1.182 206 A CA 1.828 53.948 52.037 0.139 0.000 0.633 206 A CB -0.261 18.925 19.000 0.310 0.000 0.819 206 A HN 0.300 nan 8.150 nan 0.000 0.448 207 S N -1.297 114.387 115.700 -0.025 0.000 2.461 207 S HA 0.433 4.904 4.470 0.001 0.000 0.216 207 S C -2.148 172.319 174.600 -0.222 0.000 1.201 207 S CA -0.872 57.197 58.200 -0.219 0.000 1.171 207 S CB 1.386 64.219 63.200 -0.611 0.000 1.169 207 S HN 0.161 nan 8.310 nan 0.000 0.456 208 P HA -0.036 nan 4.420 nan 0.000 0.220 208 P C 0.255 177.489 177.300 -0.109 0.000 1.148 208 P CA 1.100 64.142 63.100 -0.097 0.000 0.803 208 P CB 0.139 31.801 31.700 -0.064 0.000 0.782 209 D N -0.682 119.638 120.400 -0.134 0.000 2.340 209 D HA 0.266 4.906 4.640 0.001 0.000 0.220 209 D C 1.356 177.568 176.300 -0.147 0.000 1.039 209 D CA 0.829 54.761 54.000 -0.113 0.000 0.866 209 D CB 0.048 40.796 40.800 -0.087 0.000 0.913 209 D HN 0.202 nan 8.370 nan 0.000 0.523 210 G N -0.080 108.566 108.800 -0.256 0.000 2.660 210 G HA2 -0.194 3.767 3.960 0.001 0.000 0.247 210 G HA3 -0.194 3.767 3.960 0.001 0.000 0.247 210 G C -1.184 173.411 174.900 -0.509 0.000 1.328 210 G CA -0.985 43.941 45.100 -0.290 0.000 0.884 210 G HN 0.119 nan 8.290 nan 0.000 0.531 211 Y N 0.150 120.472 120.300 0.036 0.000 2.409 211 Y HA 0.547 5.098 4.550 0.001 0.000 0.343 211 Y C 1.038 176.984 175.900 0.077 0.000 0.973 211 Y CA -0.303 57.836 58.100 0.065 0.000 1.064 211 Y CB 2.238 40.749 38.460 0.085 0.000 1.207 211 Y HN 0.559 nan 8.280 nan 0.000 0.452 212 D N 0.562 121.088 120.400 0.210 0.000 2.183 212 D HA -0.008 4.632 4.640 0.001 0.000 0.205 212 D C -0.158 176.255 176.300 0.188 0.000 0.962 212 D CA 1.186 55.282 54.000 0.161 0.000 0.849 212 D CB 0.409 41.276 40.800 0.112 0.000 0.978 212 D HN 0.376 nan 8.370 nan 0.000 0.488 213 c N -0.017 118.722 118.600 0.231 0.000 2.608 213 c HA 0.570 5.140 4.570 0.001 0.000 0.325 213 c C -1.850 172.426 174.090 0.309 0.000 1.147 213 c CA -0.985 55.480 56.329 0.226 0.000 1.359 213 c CB 0.174 42.785 42.510 0.168 0.000 1.912 213 c HN 0.269 nan 8.230 nan 0.000 0.466 214 Y N 5.184 125.567 120.300 0.138 0.000 2.345 214 Y HA 0.571 5.121 4.550 0.001 0.000 0.331 214 Y C -1.132 174.874 175.900 0.178 0.000 0.959 214 Y CA -1.670 56.508 58.100 0.130 0.000 1.204 214 Y CB 0.873 39.377 38.460 0.074 0.000 1.135 214 Y HN 0.754 nan 8.280 nan 0.000 0.477 215 F N 6.683 126.506 119.950 -0.212 0.000 2.405 215 F HA 0.238 4.766 4.527 0.001 0.000 0.358 215 F C 0.000 175.419 175.800 -0.635 0.000 1.151 215 F CA -0.436 57.410 58.000 -0.256 0.000 1.161 215 F CB 0.125 39.100 39.000 -0.041 0.000 1.245 215 F HN 0.521 nan 8.300 nan 0.000 0.545 216 D N 4.532 124.454 120.400 -0.797 0.000 2.339 216 D HA 0.112 4.753 4.640 0.001 0.000 0.241 216 D C 0.256 176.437 176.300 -0.198 0.000 1.183 216 D CA 0.161 53.746 54.000 -0.691 0.000 0.859 216 D CB 0.548 41.034 40.800 -0.523 0.000 1.067 216 D HN 0.463 nan 8.370 nan 0.000 0.484 217 N N 2.477 121.142 118.700 -0.057 0.000 2.250 217 N HA 0.002 4.742 4.740 0.001 0.000 0.190 217 N C 1.318 176.760 175.510 -0.113 0.000 1.116 217 N CA 0.396 53.442 53.050 -0.007 0.000 0.881 217 N CB 1.051 39.575 38.487 0.061 0.000 1.006 217 N HN 0.436 nan 8.380 nan 0.000 0.491 218 V N -3.787 116.045 119.914 -0.136 0.000 3.484 218 V HA 0.499 4.619 4.120 0.001 0.000 0.252 218 V C 1.229 177.253 176.094 -0.117 0.000 1.282 218 V CA 0.699 62.874 62.300 -0.209 0.000 1.104 218 V CB -0.124 31.484 31.823 -0.357 0.000 0.868 218 V HN 0.172 nan 8.190 nan 0.000 0.457 219 G N 0.802 109.616 108.800 0.023 0.000 2.564 219 G HA2 0.176 4.136 3.960 0.001 0.000 0.273 219 G HA3 0.176 4.136 3.960 0.001 0.000 0.273 219 G C 1.162 176.116 174.900 0.090 0.000 1.242 219 G CA 0.677 45.822 45.100 0.075 0.000 0.951 219 G HN 2.290 nan 8.290 nan 0.000 0.564 220 G N -1.452 107.386 108.800 0.063 0.000 2.581 220 G HA2 -0.134 3.826 3.960 0.001 0.000 0.291 220 G HA3 -0.134 3.826 3.960 0.001 0.000 0.291 220 G C 0.829 175.780 174.900 0.086 0.000 1.277 220 G CA 1.519 46.656 45.100 0.061 0.000 0.959 220 G HN 1.740 nan 8.290 nan 0.000 0.554 221 E N -0.495 119.754 120.200 0.081 0.000 2.153 221 E HA 0.033 4.383 4.350 0.001 0.000 0.194 221 E C 2.111 178.764 176.600 0.089 0.000 0.988 221 E CA 1.721 58.166 56.400 0.074 0.000 0.811 221 E CB -0.175 29.567 29.700 0.071 0.000 0.746 221 E HN 0.451 nan 8.360 nan 0.000 0.466 222 F N 0.661 120.599 119.950 -0.020 0.000 2.102 222 F HA -0.183 4.344 4.527 0.001 0.000 0.298 222 F C 1.993 177.767 175.800 -0.044 0.000 1.105 222 F CA 1.037 59.014 58.000 -0.038 0.000 1.239 222 F CB -0.187 38.763 39.000 -0.084 0.000 0.991 222 F HN 0.093 nan 8.300 nan 0.000 0.474 223 L N 1.185 122.554 121.223 0.243 0.000 2.042 223 L HA -0.261 4.079 4.340 0.001 0.000 0.210 223 L C 2.006 178.885 176.870 0.016 0.000 1.076 223 L CA 1.940 56.893 54.840 0.188 0.000 0.749 223 L CB -1.297 40.914 42.059 0.254 0.000 0.893 223 L HN 0.084 nan 8.230 nan 0.000 0.432 224 N N -0.655 118.052 118.700 0.012 0.000 2.094 224 N HA -0.173 4.567 4.740 0.001 0.000 0.191 224 N C 1.718 177.183 175.510 -0.075 0.000 1.023 224 N CA 2.065 55.105 53.050 -0.017 0.000 0.857 224 N CB -0.762 37.724 38.487 -0.002 0.000 1.013 224 N HN 0.461 nan 8.380 nan 0.000 0.426 225 T N 0.527 114.995 114.554 -0.144 0.000 2.904 225 T HA 0.019 4.370 4.350 0.001 0.000 0.267 225 T C 2.129 176.676 174.700 -0.255 0.000 1.059 225 T CA 0.439 62.422 62.100 -0.195 0.000 1.137 225 T CB -0.160 68.561 68.868 -0.244 0.000 0.879 225 T HN -0.021 nan 8.240 nan 0.000 0.467 226 V N 1.946 121.635 119.914 -0.375 0.000 2.407 226 V HA -0.110 4.011 4.120 0.001 0.000 0.248 226 V C 2.438 178.421 176.094 -0.183 0.000 1.055 226 V CA 1.286 63.337 62.300 -0.415 0.000 1.049 226 V CB -0.784 30.594 31.823 -0.742 0.000 0.662 226 V HN 0.480 nan 8.190 nan 0.000 0.455 227 L N 1.049 122.213 121.223 -0.099 0.000 2.129 227 L HA -0.197 4.143 4.340 0.001 0.000 0.212 227 L C 2.620 179.483 176.870 -0.011 0.000 1.087 227 L CA 1.929 56.757 54.840 -0.020 0.000 0.757 227 L CB -0.895 41.164 42.059 -0.001 0.000 0.896 227 L HN 0.582 nan 8.230 nan 0.000 0.434 228 S N -1.254 114.427 115.700 -0.031 0.000 2.481 228 S HA -0.114 4.357 4.470 0.001 0.000 0.231 228 S C 1.703 176.305 174.600 0.003 0.000 0.996 228 S CA 0.454 58.645 58.200 -0.014 0.000 0.942 228 S CB -0.078 63.106 63.200 -0.027 0.000 0.768 228 S HN 0.457 nan 8.310 nan 0.000 0.520 229 Q N 0.163 119.974 119.800 0.017 0.000 2.319 229 Q HA 0.337 4.677 4.340 0.001 0.000 0.202 229 Q C 0.048 176.147 176.000 0.165 0.000 0.896 229 Q CA 0.074 55.935 55.803 0.097 0.000 0.942 229 Q CB -0.062 28.782 28.738 0.176 0.000 1.083 229 Q HN 0.515 nan 8.270 nan 0.000 0.510 230 M N 1.281 120.950 119.600 0.116 0.000 2.243 230 M HA 0.141 4.621 4.480 0.001 0.000 0.341 230 M C 0.443 176.791 176.300 0.079 0.000 1.130 230 M CA 0.294 55.676 55.300 0.135 0.000 1.162 230 M CB 0.213 32.875 32.600 0.104 0.000 1.497 230 M HN -0.153 nan 8.290 nan 0.000 0.456 231 K N 0.908 121.359 120.400 0.085 0.000 2.138 231 K HA 0.141 4.461 4.320 0.001 0.000 0.251 231 K C -0.587 176.022 176.600 0.015 0.000 1.015 231 K CA -0.709 55.604 56.287 0.044 0.000 0.917 231 K CB 0.421 32.958 32.500 0.061 0.000 1.021 231 K HN 0.470 nan 8.250 nan 0.000 0.485 232 D N 0.900 121.273 120.400 -0.045 0.000 2.488 232 D HA -0.033 4.607 4.640 0.001 0.000 0.238 232 D C 0.038 176.260 176.300 -0.130 0.000 1.138 232 D CA 0.633 54.481 54.000 -0.252 0.000 0.873 232 D CB -0.058 40.522 40.800 -0.367 0.000 1.183 232 D HN 0.442 nan 8.370 nan 0.000 0.458 233 F N -1.366 118.617 119.950 0.054 0.000 2.953 233 F HA -0.177 4.351 4.527 0.001 0.000 0.292 233 F C 1.360 177.196 175.800 0.060 0.000 0.747 233 F CA 0.578 58.609 58.000 0.052 0.000 1.222 233 F CB -2.015 37.010 39.000 0.042 0.000 1.457 233 F HN 0.392 nan 8.300 nan 0.000 0.383 234 G N 0.546 109.439 108.800 0.155 0.000 2.614 234 G HA2 0.374 4.335 3.960 0.001 0.000 0.239 234 G HA3 0.374 4.335 3.960 0.001 0.000 0.239 234 G C -0.243 174.745 174.900 0.147 0.000 1.240 234 G CA -0.329 44.862 45.100 0.152 0.000 0.842 234 G HN 0.235 nan 8.290 nan 0.000 0.584 235 K N 0.062 120.550 120.400 0.146 0.000 2.244 235 K HA 0.571 4.891 4.320 0.001 0.000 0.260 235 K C -1.000 175.681 176.600 0.136 0.000 0.951 235 K CA -0.618 55.745 56.287 0.127 0.000 0.826 235 K CB 1.220 33.782 32.500 0.104 0.000 1.108 235 K HN 0.221 nan 8.250 nan 0.000 0.433 236 I N 3.480 124.120 120.570 0.117 0.000 2.382 236 I HA 0.399 4.570 4.170 0.001 0.000 0.286 236 I C -0.570 175.563 176.117 0.025 0.000 1.002 236 I CA -0.422 60.942 61.300 0.106 0.000 1.135 236 I CB 1.943 40.036 38.000 0.155 0.000 1.288 236 I HN 0.714 nan 8.210 nan 0.000 0.448 237 A N 7.607 130.383 122.820 -0.072 0.000 2.294 237 A HA 0.566 4.887 4.320 0.001 0.000 0.316 237 A C -0.081 177.422 177.584 -0.135 0.000 1.359 237 A CA -0.441 51.537 52.037 -0.098 0.000 0.956 237 A CB -0.130 18.697 19.000 -0.288 0.000 1.155 237 A HN 0.548 nan 8.150 nan 0.000 0.544 238 I N 3.584 124.160 120.570 0.009 0.000 2.293 238 I HA 0.012 4.183 4.170 0.001 0.000 0.299 238 I C 1.264 177.268 176.117 -0.188 0.000 1.153 238 I CA 0.134 61.394 61.300 -0.067 0.000 1.302 238 I CB 0.027 38.023 38.000 -0.007 0.000 1.460 238 I HN 0.850 nan 8.210 nan 0.000 0.552 239 C N 5.045 124.159 119.300 -0.310 0.000 2.519 239 C HA 0.459 4.919 4.460 0.001 0.000 0.281 239 C C 1.172 176.013 174.990 -0.249 0.000 1.331 239 C CA 0.881 59.587 59.018 -0.520 0.000 1.725 239 C CB -0.169 27.412 27.740 -0.264 0.000 2.079 239 C HN 0.844 nan 8.230 nan 0.000 0.496 240 G N -1.646 107.101 108.800 -0.089 0.000 2.600 240 G HA2 0.582 4.543 3.960 0.001 0.000 0.293 240 G HA3 0.582 4.543 3.960 0.001 0.000 0.293 240 G C -1.388 173.509 174.900 -0.005 0.000 1.408 240 G CA 0.333 45.462 45.100 0.048 0.000 0.782 240 G HN 0.970 nan 8.290 nan 0.000 0.482 241 A N -0.090 122.704 122.820 -0.043 0.000 3.415 241 A HA 0.478 4.798 4.320 0.001 0.000 0.244 241 A C 0.933 178.050 177.584 -0.779 0.000 0.988 241 A CA -0.170 51.742 52.037 -0.207 0.000 0.991 241 A CB -0.216 18.792 19.000 0.014 0.000 1.240 241 A HN 1.016 nan 8.150 nan 0.000 0.541 242 I N 0.607 120.546 120.570 -1.052 0.000 2.399 242 I HA -0.255 3.916 4.170 0.001 0.000 0.254 242 I C 2.371 178.116 176.117 -0.620 0.000 1.146 242 I CA 2.148 62.665 61.300 -1.304 0.000 1.412 242 I CB 0.265 37.890 38.000 -0.626 0.000 1.076 242 I HN 0.608 nan 8.210 nan 0.000 0.432 243 S N -0.125 115.351 115.700 -0.373 0.000 2.507 243 S HA -0.097 4.373 4.470 0.001 0.000 0.235 243 S C 1.469 176.010 174.600 -0.098 0.000 0.988 243 S CA 0.939 59.029 58.200 -0.183 0.000 0.944 243 S CB -0.504 62.620 63.200 -0.128 0.000 0.762 243 S HN 0.485 nan 8.310 nan 0.000 0.526 244 V N -3.910 115.945 119.914 -0.098 0.000 3.477 244 V HA 0.424 4.544 4.120 0.001 0.000 0.297 244 V C 1.343 177.547 176.094 0.182 0.000 1.433 244 V CA -0.499 61.826 62.300 0.042 0.000 1.052 244 V CB -1.199 30.664 31.823 0.066 0.000 0.895 244 V HN 0.246 nan 8.190 nan 0.000 0.438 245 Y N 1.765 122.076 120.300 0.018 0.000 2.333 245 Y HA 0.065 4.616 4.550 0.001 0.000 0.290 245 Y C 2.066 177.987 175.900 0.035 0.000 1.144 245 Y CA 1.042 59.161 58.100 0.032 0.000 1.228 245 Y CB -0.698 37.780 38.460 0.031 0.000 0.985 245 Y HN 0.425 nan 8.280 nan 0.000 0.542 246 N N 0.117 118.919 118.700 0.171 0.000 2.336 246 N HA 0.013 4.754 4.740 0.001 0.000 0.189 246 N C 0.346 175.906 175.510 0.085 0.000 1.113 246 N CA 0.244 53.356 53.050 0.103 0.000 0.858 246 N CB 0.139 38.656 38.487 0.051 0.000 0.970 246 N HN 0.495 nan 8.380 nan 0.000 0.471 247 R N -0.741 119.813 120.500 0.090 0.000 2.635 247 R HA 0.330 4.670 4.340 0.001 0.000 0.393 247 R C 0.353 176.695 176.300 0.070 0.000 1.070 247 R CA -0.300 55.840 56.100 0.067 0.000 1.118 247 R CB -0.343 29.988 30.300 0.051 0.000 1.341 247 R HN -0.184 nan 8.270 nan 0.000 0.628 248 M N 0.504 120.153 119.600 0.081 0.000 2.530 248 M HA -0.063 4.417 4.480 0.001 0.000 0.261 248 M C 0.103 176.430 176.300 0.044 0.000 1.067 248 M CA 1.356 56.699 55.300 0.071 0.000 1.071 248 M CB -0.409 32.229 32.600 0.064 0.000 1.405 248 M HN 0.274 nan 8.290 nan 0.000 0.478 249 D N -0.511 119.911 120.400 0.037 0.000 2.369 249 D HA 0.067 4.708 4.640 0.001 0.000 0.211 249 D C 0.556 176.871 176.300 0.025 0.000 1.077 249 D CA 0.338 54.352 54.000 0.024 0.000 0.842 249 D CB 0.539 41.349 40.800 0.017 0.000 0.947 249 D HN 0.253 nan 8.370 nan 0.000 0.509 250 Q N 0.841 120.659 119.800 0.031 0.000 2.903 250 Q HA 0.235 4.575 4.340 0.001 0.000 0.342 250 Q C -0.393 175.627 176.000 0.033 0.000 0.808 250 Q CA -0.191 55.629 55.803 0.029 0.000 1.004 250 Q CB 1.137 29.891 28.738 0.027 0.000 1.470 250 Q HN 0.230 nan 8.270 nan 0.000 0.387 251 L N 3.250 124.494 121.223 0.034 0.000 2.499 251 L HA 0.116 4.456 4.340 0.001 0.000 0.273 251 L C -1.302 175.588 176.870 0.032 0.000 1.195 251 L CA -0.770 54.092 54.840 0.038 0.000 0.882 251 L CB -0.138 41.944 42.059 0.039 0.000 1.133 251 L HN 0.094 nan 8.230 nan 0.000 0.483 252 P HA 0.182 nan 4.420 nan 0.000 0.272 252 P C -2.493 174.824 177.300 0.028 0.000 1.254 252 P CA -1.105 62.013 63.100 0.030 0.000 0.795 252 P CB -0.513 31.207 31.700 0.034 0.000 1.022 253 P HA 0.084 nan 4.420 nan 0.000 0.264 253 P C 0.617 177.930 177.300 0.022 0.000 1.183 253 P CA 0.496 63.608 63.100 0.020 0.000 0.763 253 P CB -0.029 31.682 31.700 0.017 0.000 0.807 254 G N 3.748 112.560 108.800 0.019 0.000 2.611 254 G HA2 0.348 4.309 3.960 0.001 0.000 0.273 254 G HA3 0.348 4.309 3.960 0.001 0.000 0.273 254 G C -2.295 172.615 174.900 0.017 0.000 1.305 254 G CA -0.891 44.222 45.100 0.021 0.000 1.010 254 G HN 0.390 nan 8.290 nan 0.000 0.509 255 P HA 0.177 nan 4.420 nan 0.000 0.275 255 P C -0.260 177.042 177.300 0.003 0.000 1.228 255 P CA -0.199 62.910 63.100 0.015 0.000 0.786 255 P CB 1.400 33.115 31.700 0.025 0.000 0.927 256 S N 2.425 118.123 115.700 -0.003 0.000 2.528 256 S HA 0.222 4.693 4.470 0.001 0.000 0.277 256 S C -1.485 173.098 174.600 -0.027 0.000 1.297 256 S CA -1.311 56.882 58.200 -0.012 0.000 1.052 256 S CB -0.020 63.176 63.200 -0.007 0.000 0.917 256 S HN 0.234 nan 8.310 nan 0.000 0.492 257 P HA -0.055 nan 4.420 nan 0.000 0.219 257 P C 1.269 178.486 177.300 -0.139 0.000 1.150 257 P CA 0.637 63.689 63.100 -0.080 0.000 0.814 257 P CB 0.148 31.797 31.700 -0.084 0.000 0.787 258 E N -0.060 120.066 120.200 -0.123 0.000 2.033 258 E HA -0.200 4.150 4.350 0.001 0.000 0.199 258 E C 1.796 178.350 176.600 -0.076 0.000 1.011 258 E CA 2.022 58.334 56.400 -0.146 0.000 0.815 258 E CB -0.390 29.323 29.700 0.020 0.000 0.755 258 E HN 0.094 nan 8.360 nan 0.000 0.451 259 S N 0.342 116.037 115.700 -0.009 0.000 2.368 259 S HA -0.127 4.344 4.470 0.001 0.000 0.225 259 S C 2.017 176.611 174.600 -0.011 0.000 1.030 259 S CA 1.195 59.405 58.200 0.016 0.000 0.999 259 S CB -0.262 62.944 63.200 0.011 0.000 0.844 259 S HN 0.294 nan 8.310 nan 0.000 0.459 260 I N 1.194 121.744 120.570 -0.034 0.000 2.226 260 I HA -0.189 3.981 4.170 0.001 0.000 0.245 260 I C 2.046 178.129 176.117 -0.057 0.000 1.100 260 I CA 1.287 62.568 61.300 -0.031 0.000 1.374 260 I CB -0.380 37.605 38.000 -0.024 0.000 1.057 260 I HN 0.256 nan 8.210 nan 0.000 0.413 261 I N -0.695 119.799 120.570 -0.127 0.000 2.206 261 I HA -0.261 3.910 4.170 0.001 0.000 0.239 261 I C 2.470 178.524 176.117 -0.106 0.000 1.078 261 I CA 1.282 62.479 61.300 -0.170 0.000 1.367 261 I CB -0.528 37.274 38.000 -0.331 0.000 1.078 261 I HN 0.081 nan 8.210 nan 0.000 0.413 262 Y N 1.528 121.801 120.300 -0.045 0.000 2.274 262 Y HA -0.164 4.386 4.550 0.001 0.000 0.290 262 Y C 2.227 178.057 175.900 -0.116 0.000 1.145 262 Y CA 1.036 59.098 58.100 -0.064 0.000 1.203 262 Y CB -0.648 37.782 38.460 -0.049 0.000 0.984 262 Y HN 0.138 nan 8.280 nan 0.000 0.533 263 K N 0.141 120.554 120.400 0.021 0.000 2.404 263 K HA 0.030 4.351 4.320 0.001 0.000 0.194 263 K C -0.024 176.439 176.600 -0.228 0.000 1.023 263 K CA 0.157 56.379 56.287 -0.109 0.000 1.094 263 K CB 0.053 32.521 32.500 -0.054 0.000 0.841 263 K HN 0.289 nan 8.250 nan 0.000 0.523 264 Q N 1.261 120.976 119.800 -0.141 0.000 2.443 264 Q HA -0.190 4.150 4.340 0.001 0.000 0.337 264 Q C -0.778 175.208 176.000 -0.024 0.000 1.401 264 Q CA 0.319 56.065 55.803 -0.095 0.000 0.943 264 Q CB -1.926 26.726 28.738 -0.143 0.000 1.177 264 Q HN 0.388 nan 8.270 nan 0.000 0.394 265 L N 0.418 121.642 121.223 0.002 0.000 2.436 265 L HA 0.361 4.701 4.340 0.001 0.000 0.265 265 L C 0.781 177.698 176.870 0.078 0.000 1.168 265 L CA -0.095 54.775 54.840 0.051 0.000 0.815 265 L CB 0.591 42.678 42.059 0.046 0.000 1.109 265 L HN 0.173 nan 8.230 nan 0.000 0.462 266 R N 3.066 123.626 120.500 0.099 0.000 2.360 266 R HA 0.591 4.931 4.340 0.001 0.000 0.318 266 R C -1.052 175.300 176.300 0.088 0.000 0.950 266 R CA -0.379 55.777 56.100 0.094 0.000 0.837 266 R CB 1.441 31.804 30.300 0.106 0.000 1.165 266 R HN 0.494 nan 8.270 nan 0.000 0.458 267 I N 1.953 122.569 120.570 0.077 0.000 2.378 267 I HA 0.305 4.475 4.170 0.001 0.000 0.291 267 I C -0.213 175.949 176.117 0.075 0.000 0.992 267 I CA -0.436 60.910 61.300 0.076 0.000 1.154 267 I CB 1.836 39.878 38.000 0.070 0.000 1.315 267 I HN 0.565 nan 8.210 nan 0.000 0.448 268 E N 4.580 124.831 120.200 0.086 0.000 2.275 268 E HA 0.555 4.906 4.350 0.001 0.000 0.270 268 E C -0.769 175.926 176.600 0.159 0.000 0.882 268 E CA -0.652 55.813 56.400 0.109 0.000 0.758 268 E CB 2.104 31.872 29.700 0.112 0.000 1.195 268 E HN 0.733 nan 8.360 nan 0.000 0.419 269 G N 2.881 111.765 108.800 0.139 0.000 2.448 269 G HA2 0.577 4.538 3.960 0.001 0.000 0.285 269 G HA3 0.577 4.538 3.960 0.001 0.000 0.285 269 G C -0.871 174.184 174.900 0.259 0.000 1.176 269 G CA -0.406 44.774 45.100 0.133 0.000 0.852 269 G HN 0.453 nan 8.290 nan 0.000 0.530 270 F N -0.143 119.846 119.950 0.066 0.000 2.678 270 F HA 0.721 5.248 4.527 0.001 0.000 0.308 270 F C -0.934 174.965 175.800 0.164 0.000 1.118 270 F CA -1.735 56.345 58.000 0.134 0.000 0.959 270 F CB 1.370 40.535 39.000 0.275 0.000 1.305 270 F HN 0.613 nan 8.300 nan 0.000 0.443 271 I N 0.707 121.432 120.570 0.258 0.000 2.608 271 I HA 0.553 4.723 4.170 0.001 0.000 0.295 271 I C 0.233 176.639 176.117 0.481 0.000 1.049 271 I CA -1.332 60.080 61.300 0.186 0.000 1.063 271 I CB 2.105 40.168 38.000 0.104 0.000 1.248 271 I HN 0.688 nan 8.210 nan 0.000 0.424 272 V N 2.786 122.980 119.914 0.466 0.000 2.568 272 V HA -0.313 3.807 4.120 0.001 0.000 0.253 272 V C 2.087 178.449 176.094 0.446 0.000 1.072 272 V CA 1.999 64.643 62.300 0.572 0.000 1.084 272 V CB -1.520 30.552 31.823 0.414 0.000 0.676 272 V HN 0.952 nan 8.190 nan 0.000 0.469 273 Y N 1.297 121.695 120.300 0.163 0.000 2.298 273 Y HA -0.273 4.277 4.550 0.001 0.000 0.287 273 Y C 2.831 178.709 175.900 -0.038 0.000 1.164 273 Y CA 1.968 60.100 58.100 0.052 0.000 1.229 273 Y CB -0.156 38.302 38.460 -0.003 0.000 0.977 273 Y HN 0.099 nan 8.280 nan 0.000 0.538 274 R N 0.019 120.406 120.500 -0.189 0.000 2.091 274 R HA -0.181 4.160 4.340 0.001 0.000 0.238 274 R C -0.063 175.798 176.300 -0.731 0.000 1.136 274 R CA 1.138 56.869 56.100 -0.616 0.000 0.959 274 R CB -0.395 29.265 30.300 -1.067 0.000 0.856 274 R HN 0.295 nan 8.270 nan 0.000 0.437 275 W N 1.895 122.957 121.300 -0.397 0.000 2.358 275 W HA 0.254 4.914 4.660 0.001 0.000 0.307 275 W C -0.010 176.314 176.519 -0.325 0.000 1.203 275 W CA -0.464 56.573 57.345 -0.514 0.000 1.279 275 W CB 0.997 29.699 29.460 -1.263 0.000 1.264 275 W HN 0.225 nan 8.180 nan 0.000 0.474 276 Q N 0.312 120.062 119.800 -0.084 0.000 2.882 276 Q HA 0.645 4.985 4.340 0.001 0.000 0.315 276 Q C 0.598 176.597 176.000 -0.002 0.000 1.004 276 Q CA 0.343 56.112 55.803 -0.057 0.000 0.777 276 Q CB 1.950 30.596 28.738 -0.153 0.000 1.506 276 Q HN 0.612 nan 8.270 nan 0.000 0.489 277 G N 0.674 109.476 108.800 0.004 0.000 2.596 277 G HA2 -0.357 3.603 3.960 0.001 0.000 0.295 277 G HA3 -0.357 3.603 3.960 0.001 0.000 0.295 277 G C 0.296 175.221 174.900 0.041 0.000 1.240 277 G CA 0.512 45.623 45.100 0.018 0.000 0.985 277 G HN 0.715 nan 8.290 nan 0.000 0.555 278 D N -0.298 120.126 120.400 0.040 0.000 2.123 278 D HA -0.088 4.553 4.640 0.001 0.000 0.196 278 D C 2.553 178.897 176.300 0.074 0.000 0.992 278 D CA 1.609 55.636 54.000 0.046 0.000 0.833 278 D CB -0.438 40.385 40.800 0.039 0.000 0.954 278 D HN 0.309 nan 8.370 nan 0.000 0.455 279 V N 1.106 121.088 119.914 0.114 0.000 2.407 279 V HA -0.220 3.900 4.120 0.001 0.000 0.248 279 V C 2.498 178.749 176.094 0.262 0.000 1.055 279 V CA 1.713 64.135 62.300 0.202 0.000 1.049 279 V CB -0.224 31.759 31.823 0.268 0.000 0.662 279 V HN 0.074 nan 8.190 nan 0.000 0.455 280 R N -0.442 120.185 120.500 0.211 0.000 2.090 280 R HA -0.161 4.179 4.340 0.001 0.000 0.228 280 R C 2.376 178.724 176.300 0.080 0.000 1.110 280 R CA 1.893 58.127 56.100 0.223 0.000 0.973 280 R CB -0.317 30.078 30.300 0.158 0.000 0.869 280 R HN 0.695 nan 8.270 nan 0.000 0.440 281 E N 0.655 120.884 120.200 0.047 0.000 2.072 281 E HA -0.232 4.118 4.350 0.001 0.000 0.191 281 E C 1.867 178.432 176.600 -0.058 0.000 0.985 281 E CA 1.150 57.550 56.400 0.001 0.000 0.801 281 E CB 0.070 29.777 29.700 0.012 0.000 0.750 281 E HN 0.216 nan 8.360 nan 0.000 0.452 282 K N 0.200 120.571 120.400 -0.047 0.000 2.097 282 K HA -0.144 4.177 4.320 0.001 0.000 0.206 282 K C 1.995 178.447 176.600 -0.247 0.000 1.049 282 K CA 1.111 57.340 56.287 -0.096 0.000 0.933 282 K CB -0.136 32.352 32.500 -0.019 0.000 0.717 282 K HN 0.122 nan 8.250 nan 0.000 0.442 283 A N 1.542 124.139 122.820 -0.370 0.000 1.877 283 A HA -0.115 4.206 4.320 0.001 0.000 0.216 283 A C 2.149 179.338 177.584 -0.659 0.000 1.186 283 A CA 1.188 52.638 52.037 -0.978 0.000 0.620 283 A CB -0.584 17.625 19.000 -1.318 0.000 0.822 283 A HN 0.325 nan 8.150 nan 0.000 0.443 284 L N -0.983 120.036 121.223 -0.340 0.000 2.046 284 L HA -0.192 4.149 4.340 0.001 0.000 0.208 284 L C 2.896 179.628 176.870 -0.230 0.000 1.077 284 L CA 1.113 55.829 54.840 -0.207 0.000 0.747 284 L CB -0.443 41.573 42.059 -0.071 0.000 0.896 284 L HN 0.311 nan 8.230 nan 0.000 0.432 285 R N 0.022 120.385 120.500 -0.229 0.000 2.081 285 R HA -0.150 4.191 4.340 0.001 0.000 0.235 285 R C 1.794 177.873 176.300 -0.368 0.000 1.131 285 R CA 1.363 57.322 56.100 -0.235 0.000 0.960 285 R CB -0.822 29.370 30.300 -0.180 0.000 0.856 285 R HN 0.409 nan 8.270 nan 0.000 0.436 286 D N 0.776 120.870 120.400 -0.510 0.000 2.097 286 D HA -0.090 4.550 4.640 0.001 0.000 0.195 286 D C 2.171 177.885 176.300 -0.977 0.000 0.989 286 D CA 0.832 54.273 54.000 -0.932 0.000 0.827 286 D CB -0.259 39.934 40.800 -1.011 0.000 0.966 286 D HN 0.124 nan 8.370 nan 0.000 0.456 287 L N -0.013 120.908 121.223 -0.503 0.000 2.012 287 L HA -0.203 4.137 4.340 0.001 0.000 0.210 287 L C 2.425 179.216 176.870 -0.131 0.000 1.073 287 L CA 0.903 55.662 54.840 -0.134 0.000 0.748 287 L CB -0.385 41.630 42.059 -0.073 0.000 0.891 287 L HN 0.075 nan 8.230 nan 0.000 0.431 288 M N 0.382 119.845 119.600 -0.228 0.000 2.065 288 M HA -0.243 4.237 4.480 0.001 0.000 0.259 288 M C 2.252 178.431 176.300 -0.202 0.000 1.069 288 M CA 1.885 57.035 55.300 -0.249 0.000 1.110 288 M CB -0.438 31.989 32.600 -0.289 0.000 1.328 288 M HN 0.011 nan 8.290 nan 0.000 0.405 289 K N -0.983 119.265 120.400 -0.254 0.000 2.009 289 K HA -0.221 4.099 4.320 0.001 0.000 0.210 289 K C 1.892 178.470 176.600 -0.037 0.000 1.049 289 K CA 2.024 58.191 56.287 -0.201 0.000 0.929 289 K CB -0.475 31.831 32.500 -0.323 0.000 0.714 289 K HN 0.502 nan 8.250 nan 0.000 0.440 290 W N 0.716 121.993 121.300 -0.038 0.000 2.374 290 W HA -0.113 4.548 4.660 0.001 0.000 0.288 290 W C 2.033 178.543 176.519 -0.015 0.000 1.218 290 W CA 0.385 57.717 57.345 -0.023 0.000 1.245 290 W CB -0.931 28.521 29.460 -0.012 0.000 1.126 290 W HN -0.022 nan 8.180 nan 0.000 0.545 291 V N 0.475 120.492 119.914 0.173 0.000 2.323 291 V HA -0.260 3.861 4.120 0.001 0.000 0.244 291 V C 2.322 178.463 176.094 0.078 0.000 1.041 291 V CA 1.361 63.733 62.300 0.119 0.000 1.025 291 V CB -0.972 30.871 31.823 0.034 0.000 0.656 291 V HN 0.038 nan 8.190 nan 0.000 0.451 292 L N -0.237 120.995 121.223 0.016 0.000 2.131 292 L HA -0.151 4.189 4.340 0.001 0.000 0.210 292 L C 2.352 179.242 176.870 0.032 0.000 1.092 292 L CA 1.459 56.298 54.840 -0.002 0.000 0.759 292 L CB -0.523 41.504 42.059 -0.053 0.000 0.903 292 L HN 0.417 nan 8.230 nan 0.000 0.435 293 E N -0.354 119.886 120.200 0.067 0.000 2.481 293 E HA 0.005 4.356 4.350 0.001 0.000 0.195 293 E C 1.481 178.119 176.600 0.064 0.000 1.047 293 E CA 0.500 56.945 56.400 0.075 0.000 0.867 293 E CB 0.191 29.966 29.700 0.125 0.000 0.858 293 E HN 0.556 nan 8.360 nan 0.000 0.513 294 G N 1.800 110.643 108.800 0.072 0.000 2.176 294 G HA2 -0.355 3.606 3.960 0.001 0.000 0.253 294 G HA3 -0.355 3.606 3.960 0.001 0.000 0.253 294 G C 0.936 175.860 174.900 0.040 0.000 0.979 294 G CA 0.652 45.783 45.100 0.052 0.000 0.641 294 G HN 0.245 nan 8.290 nan 0.000 0.530 295 K N -0.475 119.956 120.400 0.052 0.000 2.155 295 K HA 0.212 4.532 4.320 0.001 0.000 0.203 295 K C 0.959 177.553 176.600 -0.010 0.000 1.052 295 K CA 0.893 57.171 56.287 -0.015 0.000 0.948 295 K CB 0.273 32.724 32.500 -0.081 0.000 0.728 295 K HN 0.487 nan 8.250 nan 0.000 0.448 296 I N 2.184 122.803 120.570 0.081 0.000 2.420 296 I HA 0.110 4.281 4.170 0.001 0.000 0.282 296 I C -0.394 175.819 176.117 0.160 0.000 1.019 296 I CA -0.511 60.854 61.300 0.108 0.000 1.130 296 I CB 1.535 39.636 38.000 0.169 0.000 1.262 296 I HN 0.063 nan 8.210 nan 0.000 0.454 297 Q N 5.265 125.139 119.800 0.124 0.000 2.256 297 Q HA 0.468 4.808 4.340 0.001 0.000 0.232 297 Q C -1.242 174.901 176.000 0.239 0.000 0.965 297 Q CA -0.425 55.449 55.803 0.119 0.000 0.908 297 Q CB 1.833 30.586 28.738 0.024 0.000 1.209 297 Q HN 0.576 nan 8.270 nan 0.000 0.489 298 Y N -2.014 118.386 120.300 0.166 0.000 2.615 298 Y HA 0.707 5.257 4.550 0.001 0.000 0.341 298 Y C -1.414 174.633 175.900 0.244 0.000 1.089 298 Y CA -1.280 56.934 58.100 0.191 0.000 1.049 298 Y CB 1.529 40.055 38.460 0.111 0.000 1.296 298 Y HN 0.727 nan 8.280 nan 0.000 0.470 299 H N -0.369 118.838 119.070 0.228 0.000 3.029 299 H HA 0.485 5.042 4.556 0.001 0.000 0.358 299 H C -1.919 173.484 175.328 0.125 0.000 1.129 299 H CA -0.645 55.447 56.048 0.072 0.000 1.230 299 H CB 2.043 31.723 29.762 -0.136 0.000 1.827 299 H HN 0.841 nan 8.280 nan 0.000 0.530 300 E N 2.564 122.519 120.200 -0.408 0.000 2.183 300 E HA 0.142 4.492 4.350 0.001 0.000 0.271 300 E C -1.062 175.362 176.600 -0.293 0.000 0.919 300 E CA -0.994 55.280 56.400 -0.210 0.000 0.781 300 E CB 1.889 31.524 29.700 -0.109 0.000 1.140 300 E HN 0.477 nan 8.360 nan 0.000 0.402 301 H N 2.195 121.176 119.070 -0.147 0.000 2.818 301 H HA 0.237 4.794 4.556 0.001 0.000 0.269 301 H C -1.079 174.208 175.328 -0.068 0.000 1.277 301 H CA -0.403 55.598 56.048 -0.079 0.000 1.290 301 H CB 0.008 29.753 29.762 -0.029 0.000 1.479 301 H HN 0.127 nan 8.280 nan 0.000 0.507 302 V N 4.843 124.621 119.914 -0.226 0.000 2.498 302 V HA 0.223 4.344 4.120 0.001 0.000 0.279 302 V C 0.509 176.499 176.094 -0.174 0.000 1.048 302 V CA -0.374 61.842 62.300 -0.140 0.000 0.967 302 V CB 1.434 33.211 31.823 -0.076 0.000 0.988 302 V HN 0.749 nan 8.190 nan 0.000 0.473 303 T N 5.440 119.934 114.554 -0.101 0.000 2.770 303 T HA 0.336 4.687 4.350 0.001 0.000 0.283 303 T C -0.155 174.513 174.700 -0.053 0.000 0.988 303 T CA -0.769 61.275 62.100 -0.094 0.000 0.957 303 T CB 0.810 69.622 68.868 -0.093 0.000 0.930 303 T HN 0.442 nan 8.240 nan 0.000 0.443 304 K N 2.427 122.802 120.400 -0.042 0.000 2.297 304 K HA 0.555 4.876 4.320 0.001 0.000 0.286 304 K C 0.700 177.300 176.600 -0.001 0.000 1.053 304 K CA 0.027 56.304 56.287 -0.016 0.000 0.940 304 K CB 0.877 33.369 32.500 -0.013 0.000 1.019 304 K HN 1.056 nan 8.250 nan 0.000 0.475 305 G N 2.847 111.660 108.800 0.020 0.000 3.039 305 G HA2 -0.241 3.720 3.960 0.001 0.000 0.686 305 G HA3 -0.241 3.720 3.960 0.001 0.000 0.686 305 G C 0.150 175.118 174.900 0.114 0.000 1.066 305 G CA -0.547 44.595 45.100 0.069 0.000 0.774 305 G HN 0.503 nan 8.290 nan 0.000 0.591 306 F N 1.815 121.789 119.950 0.039 0.000 2.171 306 F HA -0.092 4.435 4.527 0.001 0.000 0.300 306 F C 2.655 178.646 175.800 0.319 0.000 1.090 306 F CA 2.345 60.414 58.000 0.115 0.000 1.293 306 F CB 0.253 39.301 39.000 0.079 0.000 1.013 306 F HN 0.681 nan 8.300 nan 0.000 0.486 307 E N -0.307 120.087 120.200 0.323 0.000 2.472 307 E HA -0.200 4.151 4.350 0.001 0.000 0.200 307 E C 0.489 177.245 176.600 0.260 0.000 1.046 307 E CA 0.932 57.570 56.400 0.396 0.000 0.871 307 E CB -0.838 29.032 29.700 0.283 0.000 0.806 307 E HN 0.461 nan 8.360 nan 0.000 0.533 308 N N 0.222 118.944 118.700 0.036 0.000 2.214 308 N HA 0.130 4.870 4.740 0.001 0.000 0.214 308 N C 1.286 176.620 175.510 -0.293 0.000 1.132 308 N CA -0.014 52.972 53.050 -0.106 0.000 0.856 308 N CB 0.174 38.625 38.487 -0.060 0.000 1.020 308 N HN 0.212 nan 8.380 nan 0.000 0.509 309 M N 1.266 120.590 119.600 -0.459 0.000 2.117 309 M HA -0.032 4.448 4.480 0.001 0.000 0.262 309 M C -1.054 174.765 176.300 -0.801 0.000 1.065 309 M CA 1.927 56.804 55.300 -0.704 0.000 1.114 309 M CB -0.607 31.438 32.600 -0.924 0.000 1.361 309 M HN -0.107 nan 8.290 nan 0.000 0.408 310 P HA -0.110 nan 4.420 nan 0.000 0.215 310 P C 1.023 178.046 177.300 -0.461 0.000 1.153 310 P CA 2.122 64.647 63.100 -0.958 0.000 0.853 310 P CB -0.215 30.661 31.700 -1.373 0.000 0.788 311 A N 0.005 122.604 122.820 -0.367 0.000 1.902 311 A HA -0.136 4.184 4.320 0.001 0.000 0.217 311 A C 2.320 179.810 177.584 -0.156 0.000 1.181 311 A CA 2.130 54.048 52.037 -0.198 0.000 0.623 311 A CB -1.647 17.264 19.000 -0.148 0.000 0.818 311 A HN 0.186 nan 8.150 nan 0.000 0.443 312 A N -1.128 121.581 122.820 -0.184 0.000 1.933 312 A HA -0.048 4.272 4.320 0.001 0.000 0.218 312 A C 2.036 179.572 177.584 -0.080 0.000 1.175 312 A CA 1.722 53.684 52.037 -0.124 0.000 0.628 312 A CB -0.686 18.211 19.000 -0.172 0.000 0.814 312 A HN 0.717 nan 8.150 nan 0.000 0.444 313 F N 0.668 120.455 119.950 -0.272 0.000 2.084 313 F HA -0.105 4.422 4.527 0.000 0.000 0.296 313 F C 1.971 177.705 175.800 -0.111 0.000 1.111 313 F CA 1.452 59.350 58.000 -0.171 0.000 1.224 313 F CB -0.497 38.459 39.000 -0.073 0.000 0.991 313 F HN 0.174 nan 8.300 nan 0.000 0.471 314 I N 0.528 120.925 120.570 -0.290 0.000 2.118 314 I HA -0.336 3.835 4.170 0.001 0.000 0.241 314 I C 2.314 178.260 176.117 -0.285 0.000 1.070 314 I CA 2.054 63.141 61.300 -0.355 0.000 1.327 314 I CB -0.639 37.273 38.000 -0.146 0.000 1.034 314 I HN 0.234 nan 8.210 nan 0.000 0.405 315 E N 0.187 120.278 120.200 -0.182 0.000 2.110 315 E HA -0.250 4.100 4.350 0.001 0.000 0.193 315 E C 2.183 178.687 176.600 -0.160 0.000 0.988 315 E CA 1.139 57.458 56.400 -0.135 0.000 0.804 315 E CB -0.181 29.477 29.700 -0.069 0.000 0.745 315 E HN 0.417 nan 8.360 nan 0.000 0.458 316 M N 0.886 120.383 119.600 -0.172 0.000 2.117 316 M HA -0.148 4.332 4.480 0.001 0.000 0.262 316 M C 1.978 178.165 176.300 -0.187 0.000 1.065 316 M CA 1.566 56.770 55.300 -0.161 0.000 1.114 316 M CB -0.322 32.219 32.600 -0.099 0.000 1.361 316 M HN 0.161 nan 8.290 nan 0.000 0.408 317 L N 0.334 121.387 121.223 -0.284 0.000 2.191 317 L HA -0.207 4.133 4.340 0.001 0.000 0.212 317 L C 1.792 178.554 176.870 -0.181 0.000 1.103 317 L CA 1.285 55.967 54.840 -0.263 0.000 0.769 317 L CB -0.886 40.918 42.059 -0.424 0.000 0.908 317 L HN 0.409 nan 8.230 nan 0.000 0.438 318 N N -0.180 118.416 118.700 -0.174 0.000 2.398 318 N HA 0.027 4.767 4.740 0.001 0.000 0.188 318 N C 1.003 176.449 175.510 -0.106 0.000 1.122 318 N CA 0.803 53.779 53.050 -0.123 0.000 0.866 318 N CB 0.483 38.901 38.487 -0.115 0.000 0.970 318 N HN 0.263 nan 8.380 nan 0.000 0.462 319 G N -1.015 107.710 108.800 -0.125 0.000 2.132 319 G HA2 -0.238 3.722 3.960 0.001 0.000 0.228 319 G HA3 -0.238 3.722 3.960 0.001 0.000 0.228 319 G C 0.856 175.655 174.900 -0.168 0.000 1.000 319 G CA 0.336 45.360 45.100 -0.125 0.000 0.693 319 G HN 0.488 nan 8.290 nan 0.000 0.515 320 A N 0.126 122.827 122.820 -0.197 0.000 2.014 320 A HA 0.177 4.497 4.320 0.001 0.000 0.218 320 A C 1.395 178.646 177.584 -0.555 0.000 1.163 320 A CA 1.328 53.224 52.037 -0.235 0.000 0.652 320 A CB -0.302 18.625 19.000 -0.122 0.000 0.808 320 A HN 1.122 nan 8.150 nan 0.000 0.449 321 N N 0.351 118.655 118.700 -0.660 0.000 2.488 321 N HA 0.258 4.999 4.740 0.001 0.000 0.274 321 N C -0.877 174.372 175.510 -0.435 0.000 1.111 321 N CA -0.171 52.314 53.050 -0.942 0.000 0.974 321 N CB 1.605 39.816 38.487 -0.460 0.000 1.089 321 N HN 0.286 nan 8.380 nan 0.000 0.465 322 L N 2.200 123.249 121.223 -0.291 0.000 2.295 322 L HA 0.478 4.818 4.340 0.001 0.000 0.281 322 L C 0.513 177.386 176.870 0.004 0.000 1.018 322 L CA 0.173 54.918 54.840 -0.159 0.000 0.841 322 L CB -0.041 41.881 42.059 -0.228 0.000 1.218 322 L HN 1.032 nan 8.230 nan 0.000 0.424 323 G N 3.342 112.129 108.800 -0.022 0.000 2.760 323 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 323 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 323 G C -0.794 174.144 174.900 0.063 0.000 1.359 323 G CA -0.426 44.713 45.100 0.065 0.000 0.861 323 G HN 0.849 nan 8.290 nan 0.000 0.541 324 K N 0.449 120.895 120.400 0.077 0.000 2.466 324 K HA 0.519 4.839 4.320 0.001 0.000 0.278 324 K C 0.816 177.451 176.600 0.059 0.000 1.048 324 K CA 1.025 57.348 56.287 0.061 0.000 1.088 324 K CB 0.075 32.606 32.500 0.053 0.000 0.884 324 K HN 1.624 nan 8.250 nan 0.000 0.478 325 A N 4.480 127.333 122.820 0.055 0.000 2.347 325 A HA 0.433 4.754 4.320 0.001 0.000 0.287 325 A C -0.550 177.047 177.584 0.022 0.000 1.199 325 A CA -0.352 51.724 52.037 0.065 0.000 0.851 325 A CB -0.191 18.834 19.000 0.042 0.000 1.118 325 A HN 0.672 nan 8.150 nan 0.000 0.525 326 V N 1.161 121.082 119.914 0.012 0.000 2.789 326 V HA 0.809 4.930 4.120 0.001 0.000 0.311 326 V C -0.551 175.546 176.094 0.006 0.000 1.073 326 V CA -0.815 61.488 62.300 0.004 0.000 0.921 326 V CB 1.582 33.407 31.823 0.004 0.000 1.009 326 V HN 0.515 nan 8.190 nan 0.000 0.426 327 V N 3.341 123.258 119.914 0.005 0.000 2.409 327 V HA 0.557 4.677 4.120 0.001 0.000 0.291 327 V C 0.604 176.735 176.094 0.062 0.000 1.020 327 V CA 0.064 62.356 62.300 -0.014 0.000 0.848 327 V CB 1.823 33.570 31.823 -0.126 0.000 0.990 327 V HN 1.163 nan 8.190 nan 0.000 0.430 328 T N 2.690 117.277 114.554 0.055 0.000 2.817 328 T HA 0.717 5.067 4.350 0.001 0.000 0.293 328 T C 0.467 175.139 174.700 -0.048 0.000 0.964 328 T CA -0.037 62.046 62.100 -0.029 0.000 1.085 328 T CB 1.417 70.273 68.868 -0.019 0.000 0.921 328 T HN 0.982 nan 8.240 nan 0.000 0.502 329 A N 0.000 122.751 122.820 -0.115 0.000 2.254 329 A HA 0.000 4.320 4.320 0.001 0.000 0.244 329 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 329 A CB 0.000 18.912 19.000 -0.146 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486