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 1pwh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAQESLHVK TPLRDSMALS KVAGTSVFLK MDSSQPSGSF KIRGIGHLCK DATA SEQUENCE MKAKQGCKHF VCSSAGNAGM ATAYAARRLG LPATIVVPST TPALTIERLK DATA SEQUENCE NEGATVEVVG EMLDEAIQLA KALEKNNPGW VYISPFDDPL IWEGHTSLVK DATA SEQUENCE ELKETLSAKP GAIVLSVGGG GLLCGVVQGL REVGWEDVPI IAMETFGAHS DATA SEQUENCE FHAAVKEGKL VTLPKITSVA KALGVNTVGA QTLKLFYEHP IFSEVISDQE DATA SEQUENCE AVTAIEKFVD DEKILVEPAC GAALAAVYSG VVCRLQAEAR LQTPLASLVV DATA SEQUENCE IVCGGSNISL AQLQALKAQL GLNELLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 A N -0.409 122.411 122.820 -0.000 0.000 2.485 2 A HA 0.915 5.236 4.320 0.001 0.000 0.292 2 A C 1.049 178.630 177.584 -0.006 0.000 1.147 2 A CA 0.170 52.205 52.037 -0.003 0.000 0.750 2 A CB 0.579 19.577 19.000 -0.004 0.000 1.331 2 A HN 0.614 nan 8.150 nan 0.000 0.419 3 A N -0.406 122.409 122.820 -0.008 0.000 2.054 3 A HA -0.180 4.141 4.320 0.001 0.000 0.223 3 A C 1.133 178.709 177.584 -0.013 0.000 1.169 3 A CA 2.178 54.208 52.037 -0.012 0.000 0.655 3 A CB -0.570 18.423 19.000 -0.010 0.000 0.812 3 A HN 0.733 nan 8.150 nan 0.000 0.462 4 Q N -0.624 119.170 119.800 -0.010 0.000 2.380 4 Q HA 0.265 4.605 4.340 0.001 0.000 0.254 4 Q C 0.835 176.832 176.000 -0.005 0.000 0.927 4 Q CA 0.559 56.355 55.803 -0.010 0.000 0.950 4 Q CB 0.215 28.947 28.738 -0.011 0.000 1.206 4 Q HN 0.699 nan 8.270 nan 0.000 0.414 5 E N -0.908 119.289 120.200 -0.004 0.000 2.288 5 E HA 0.249 4.599 4.350 0.001 0.000 0.200 5 E C -0.316 176.295 176.600 0.018 0.000 0.880 5 E CA 0.336 56.742 56.400 0.009 0.000 0.971 5 E CB 0.823 30.528 29.700 0.008 0.000 0.954 5 E HN 0.069 nan 8.360 nan 0.000 0.489 6 S N -0.233 115.457 115.700 -0.016 0.000 2.538 6 S HA 0.384 4.854 4.470 0.001 0.000 0.288 6 S C 0.494 175.071 174.600 -0.039 0.000 1.108 6 S CA -0.559 57.623 58.200 -0.029 0.000 0.971 6 S CB 1.395 64.499 63.200 -0.161 0.000 1.041 6 S HN 0.136 nan 8.310 nan 0.000 0.483 7 L N 2.235 123.491 121.223 0.055 0.000 2.179 7 L HA 0.044 4.385 4.340 0.001 0.000 0.208 7 L C 1.413 178.383 176.870 0.167 0.000 1.096 7 L CA 0.710 55.625 54.840 0.126 0.000 0.779 7 L CB -0.281 41.864 42.059 0.142 0.000 0.922 7 L HN 0.734 nan 8.230 nan 0.000 0.443 8 H N -0.143 118.987 119.070 0.101 0.000 2.505 8 H HA 0.506 5.063 4.556 0.001 0.000 0.358 8 H C -0.412 174.949 175.328 0.054 0.000 1.304 8 H CA -0.430 55.659 56.048 0.069 0.000 1.393 8 H CB 1.325 31.128 29.762 0.068 0.000 1.591 8 H HN -0.096 nan 8.280 nan 0.000 0.595 9 V N -1.853 118.080 119.914 0.032 0.000 3.102 9 V HA 0.450 4.570 4.120 0.001 0.000 0.312 9 V C -0.441 175.712 176.094 0.098 0.000 1.135 9 V CA -1.409 60.871 62.300 -0.033 0.000 1.022 9 V CB 1.899 33.716 31.823 -0.011 0.000 1.056 9 V HN 0.743 nan 8.190 nan 0.000 0.436 10 K N 2.668 123.101 120.400 0.055 0.000 2.349 10 K HA 0.428 4.748 4.320 0.001 0.000 0.288 10 K C 0.251 176.890 176.600 0.065 0.000 1.058 10 K CA 0.142 56.480 56.287 0.086 0.000 0.953 10 K CB 0.801 33.334 32.500 0.053 0.000 0.997 10 K HN 1.016 nan 8.250 nan 0.000 0.477 11 T N 0.857 115.458 114.554 0.077 0.000 2.934 11 T HA 0.398 4.749 4.350 0.001 0.000 0.283 11 T C -2.417 172.311 174.700 0.046 0.000 1.005 11 T CA -2.382 59.753 62.100 0.058 0.000 1.041 11 T CB 1.279 70.188 68.868 0.069 0.000 1.042 11 T HN 0.183 nan 8.240 nan 0.000 0.505 12 P HA 0.275 nan 4.420 nan 0.000 0.269 12 P C -1.012 176.302 177.300 0.024 0.000 1.215 12 P CA -0.592 62.520 63.100 0.019 0.000 0.780 12 P CB 0.281 31.987 31.700 0.010 0.000 0.898 13 L N 2.929 124.151 121.223 -0.002 0.000 2.387 13 L HA 0.362 4.703 4.340 0.001 0.000 0.259 13 L C 0.128 176.945 176.870 -0.088 0.000 1.050 13 L CA -0.513 54.322 54.840 -0.007 0.000 0.922 13 L CB -0.060 42.000 42.059 0.002 0.000 1.280 13 L HN 0.199 nan 8.230 nan 0.000 0.449 14 R N 1.944 122.420 120.500 -0.041 0.000 2.441 14 R HA 0.201 4.542 4.340 0.001 0.000 0.284 14 R C -0.637 175.601 176.300 -0.104 0.000 1.070 14 R CA -0.407 55.651 56.100 -0.070 0.000 1.047 14 R CB 0.723 31.022 30.300 -0.003 0.000 1.016 14 R HN 0.557 nan 8.270 nan 0.000 0.477 15 D N 2.197 122.490 120.400 -0.177 0.000 2.380 15 D HA 0.033 4.673 4.640 0.001 0.000 0.230 15 D C -1.133 175.189 176.300 0.037 0.000 1.154 15 D CA 0.168 54.096 54.000 -0.120 0.000 0.859 15 D CB 1.204 41.875 40.800 -0.215 0.000 1.045 15 D HN 0.381 nan 8.370 nan 0.000 0.495 16 S N 4.106 119.882 115.700 0.126 0.000 2.411 16 S HA 0.173 4.644 4.470 0.001 0.000 0.294 16 S C 1.227 175.873 174.600 0.077 0.000 1.115 16 S CA -0.668 57.583 58.200 0.086 0.000 1.071 16 S CB 0.461 63.723 63.200 0.104 0.000 0.967 16 S HN 0.441 nan 8.310 nan 0.000 0.488 17 M N 5.095 124.723 119.600 0.047 0.000 2.200 17 M HA 0.153 4.633 4.480 0.001 0.000 0.265 17 M C 2.147 178.469 176.300 0.036 0.000 1.066 17 M CA 1.485 56.809 55.300 0.040 0.000 1.127 17 M CB -1.212 31.403 32.600 0.024 0.000 1.379 17 M HN 0.817 nan 8.290 nan 0.000 0.420 18 A N -0.290 122.552 122.820 0.037 0.000 1.851 18 A HA -0.148 4.172 4.320 0.001 0.000 0.216 18 A C 2.000 179.617 177.584 0.055 0.000 1.195 18 A CA 1.685 53.752 52.037 0.050 0.000 0.622 18 A CB -0.995 18.040 19.000 0.057 0.000 0.831 18 A HN 0.405 nan 8.150 nan 0.000 0.444 19 L N 0.014 121.262 121.223 0.041 0.000 2.291 19 L HA -0.031 4.309 4.340 0.001 0.000 0.214 19 L C 2.635 179.485 176.870 -0.033 0.000 1.120 19 L CA 1.603 56.425 54.840 -0.030 0.000 0.799 19 L CB -0.423 41.589 42.059 -0.079 0.000 0.925 19 L HN 0.271 nan 8.230 nan 0.000 0.446 20 S N -0.776 114.926 115.700 0.003 0.000 2.402 20 S HA -0.182 4.289 4.470 0.001 0.000 0.229 20 S C 2.012 176.607 174.600 -0.009 0.000 1.021 20 S CA 1.019 59.216 58.200 -0.005 0.000 0.974 20 S CB -0.099 63.117 63.200 0.025 0.000 0.800 20 S HN 0.364 nan 8.310 nan 0.000 0.484 21 K N 0.983 121.387 120.400 0.007 0.000 2.025 21 K HA -0.040 4.281 4.320 0.001 0.000 0.207 21 K C 1.897 178.502 176.600 0.007 0.000 1.049 21 K CA 1.138 57.431 56.287 0.010 0.000 0.933 21 K CB -0.148 32.366 32.500 0.023 0.000 0.714 21 K HN 0.157 nan 8.250 nan 0.000 0.438 22 V N 0.930 120.851 119.914 0.012 0.000 2.427 22 V HA -0.184 3.936 4.120 0.001 0.000 0.248 22 V C 2.211 178.293 176.094 -0.020 0.000 1.051 22 V CA 1.969 64.278 62.300 0.016 0.000 1.048 22 V CB -0.426 31.422 31.823 0.042 0.000 0.666 22 V HN 0.425 nan 8.190 nan 0.000 0.456 23 A N -0.622 122.169 122.820 -0.049 0.000 2.169 23 A HA 0.352 4.673 4.320 0.001 0.000 0.212 23 A C 2.077 179.627 177.584 -0.057 0.000 1.153 23 A CA 1.069 53.065 52.037 -0.068 0.000 0.756 23 A CB -0.498 18.444 19.000 -0.095 0.000 0.813 23 A HN 1.189 nan 8.150 nan 0.000 0.471 24 G N -1.342 107.433 108.800 -0.041 0.000 2.168 24 G HA2 -0.158 3.802 3.960 0.001 0.000 0.257 24 G HA3 -0.158 3.802 3.960 0.001 0.000 0.257 24 G C 0.406 175.277 174.900 -0.049 0.000 0.997 24 G CA 1.363 46.441 45.100 -0.038 0.000 0.708 24 G HN 1.813 nan 8.290 nan 0.000 0.520 25 T N -2.066 112.452 114.554 -0.061 0.000 2.885 25 T HA 0.591 4.942 4.350 0.001 0.000 0.322 25 T C 0.034 174.679 174.700 -0.093 0.000 1.387 25 T CA 0.869 62.922 62.100 -0.079 0.000 1.041 25 T CB 1.266 70.074 68.868 -0.100 0.000 1.287 25 T HN 1.312 nan 8.240 nan 0.000 0.491 26 S N 1.656 117.287 115.700 -0.114 0.000 2.575 26 S HA 0.390 4.861 4.470 0.001 0.000 0.295 26 S C -0.262 174.199 174.600 -0.230 0.000 1.267 26 S CA -0.185 57.931 58.200 -0.139 0.000 1.074 26 S CB -0.668 62.415 63.200 -0.196 0.000 0.829 26 S HN 0.660 nan 8.310 nan 0.000 0.497 27 V N 7.500 127.362 119.914 -0.086 0.000 2.483 27 V HA 0.496 4.617 4.120 0.001 0.000 0.297 27 V C -0.425 175.819 176.094 0.250 0.000 1.027 27 V CA -0.679 61.592 62.300 -0.048 0.000 0.855 27 V CB 1.195 33.004 31.823 -0.024 0.000 0.995 27 V HN 0.857 nan 8.190 nan 0.000 0.424 28 F N 4.501 124.440 119.950 -0.018 0.000 2.492 28 F HA 0.664 5.192 4.527 0.001 0.000 0.327 28 F C -0.163 175.644 175.800 0.011 0.000 1.079 28 F CA -1.146 56.855 58.000 0.002 0.000 0.967 28 F CB 2.024 41.026 39.000 0.002 0.000 1.169 28 F HN 0.201 nan 8.300 nan 0.000 0.472 29 L N 2.644 124.000 121.223 0.221 0.000 2.341 29 L HA 0.418 4.758 4.340 0.001 0.000 0.278 29 L C -0.538 176.404 176.870 0.120 0.000 1.005 29 L CA -1.023 53.910 54.840 0.154 0.000 0.818 29 L CB 1.853 44.032 42.059 0.200 0.000 1.259 29 L HN 0.382 nan 8.230 nan 0.000 0.418 30 K N 4.023 124.477 120.400 0.091 0.000 2.257 30 K HA 0.311 4.632 4.320 0.001 0.000 0.270 30 K C -0.069 176.575 176.600 0.073 0.000 1.098 30 K CA -0.342 55.990 56.287 0.075 0.000 0.943 30 K CB 0.446 32.980 32.500 0.057 0.000 1.316 30 K HN 0.393 nan 8.250 nan 0.000 0.447 31 M N 3.444 123.094 119.600 0.084 0.000 3.689 31 M HA -0.020 4.461 4.480 0.001 0.000 0.176 31 M C -0.206 176.144 176.300 0.083 0.000 1.696 31 M CA 0.413 55.770 55.300 0.095 0.000 1.766 31 M CB -1.017 31.633 32.600 0.083 0.000 1.235 31 M HN 0.429 nan 8.290 nan 0.000 0.526 32 D N 0.058 120.508 120.400 0.084 0.000 2.363 32 D HA -0.037 4.604 4.640 0.001 0.000 0.226 32 D C 1.659 178.015 176.300 0.094 0.000 1.020 32 D CA 0.534 54.594 54.000 0.099 0.000 0.892 32 D CB 0.295 41.176 40.800 0.135 0.000 0.900 32 D HN 0.502 nan 8.370 nan 0.000 0.531 33 S N -1.509 114.246 115.700 0.091 0.000 2.515 33 S HA -0.017 4.453 4.470 0.001 0.000 0.231 33 S C 1.808 176.439 174.600 0.051 0.000 0.987 33 S CA 0.305 58.553 58.200 0.081 0.000 0.936 33 S CB 0.123 63.390 63.200 0.112 0.000 0.766 33 S HN -0.055 nan 8.310 nan 0.000 0.528 34 S N 1.120 116.848 115.700 0.047 0.000 2.528 34 S HA 0.167 4.637 4.470 0.001 0.000 0.219 34 S C 0.804 175.402 174.600 -0.003 0.000 0.985 34 S CA -0.124 58.089 58.200 0.022 0.000 0.914 34 S CB -0.103 63.115 63.200 0.029 0.000 0.776 34 S HN 0.512 nan 8.310 nan 0.000 0.526 35 Q N 1.322 121.123 119.800 0.002 0.000 2.479 35 Q HA 0.063 4.404 4.340 0.001 0.000 0.267 35 Q C -1.585 174.339 176.000 -0.126 0.000 1.071 35 Q CA -0.915 54.870 55.803 -0.029 0.000 0.935 35 Q CB -0.430 28.309 28.738 0.002 0.000 1.295 35 Q HN 0.066 nan 8.270 nan 0.000 0.476 36 P HA -0.191 nan 4.420 nan 0.000 0.216 36 P C 1.137 178.091 177.300 -0.577 0.000 1.157 36 P CA 2.113 64.896 63.100 -0.528 0.000 0.880 36 P CB 0.109 31.267 31.700 -0.903 0.000 0.791 37 S N -2.754 112.677 115.700 -0.450 0.000 2.593 37 S HA 0.309 4.779 4.470 0.001 0.000 0.217 37 S C 1.540 176.059 174.600 -0.134 0.000 0.966 37 S CA 0.471 58.516 58.200 -0.259 0.000 0.914 37 S CB -0.737 62.379 63.200 -0.139 0.000 0.776 37 S HN 0.320 nan 8.310 nan 0.000 0.523 38 G N 0.540 109.270 108.800 -0.117 0.000 2.176 38 G HA2 -0.171 3.790 3.960 0.001 0.000 0.232 38 G HA3 -0.171 3.790 3.960 0.001 0.000 0.232 38 G C 0.083 174.973 174.900 -0.017 0.000 0.986 38 G CA 0.135 45.205 45.100 -0.051 0.000 0.643 38 G HN 1.688 nan 8.290 nan 0.000 0.522 39 S N -1.136 114.544 115.700 -0.033 0.000 2.615 39 S HA 0.636 5.107 4.470 0.001 0.000 0.269 39 S C 0.706 175.298 174.600 -0.012 0.000 1.161 39 S CA -0.017 58.187 58.200 0.007 0.000 0.817 39 S CB 0.632 63.806 63.200 -0.043 0.000 1.131 39 S HN 1.383 nan 8.310 nan 0.000 0.467 40 F N 0.763 120.692 119.950 -0.036 0.000 2.373 40 F HA 0.167 4.694 4.527 0.001 0.000 0.300 40 F C 1.855 177.640 175.800 -0.024 0.000 1.080 40 F CA 0.721 58.689 58.000 -0.053 0.000 1.417 40 F CB -0.496 38.431 39.000 -0.122 0.000 1.070 40 F HN 0.400 nan 8.300 nan 0.000 0.546 41 K N 1.154 120.990 120.400 -0.940 0.000 2.173 41 K HA -0.218 4.102 4.320 0.001 0.000 0.207 41 K C 1.989 178.485 176.600 -0.172 0.000 1.046 41 K CA 1.385 57.282 56.287 -0.649 0.000 0.929 41 K CB -0.887 31.319 32.500 -0.490 0.000 0.720 41 K HN 0.459 nan 8.250 nan 0.000 0.453 42 I N 1.352 121.866 120.570 -0.092 0.000 2.614 42 I HA -0.209 3.962 4.170 0.001 0.000 0.258 42 I C 2.040 178.210 176.117 0.089 0.000 1.189 42 I CA 1.025 62.338 61.300 0.023 0.000 1.462 42 I CB -0.064 37.963 38.000 0.046 0.000 1.092 42 I HN 0.059 nan 8.210 nan 0.000 0.442 43 R N -0.119 120.424 120.500 0.072 0.000 2.092 43 R HA -0.096 4.245 4.340 0.001 0.000 0.226 43 R C 2.291 178.608 176.300 0.028 0.000 1.140 43 R CA 1.667 57.744 56.100 -0.040 0.000 0.910 43 R CB -1.326 28.971 30.300 -0.006 0.000 0.822 43 R HN 0.464 nan 8.270 nan 0.000 0.433 44 G N 0.979 109.835 108.800 0.094 0.000 2.394 44 G HA2 -0.151 3.809 3.960 0.001 0.000 0.215 44 G HA3 -0.151 3.809 3.960 0.001 0.000 0.215 44 G C 1.397 176.215 174.900 -0.136 0.000 1.165 44 G CA 0.257 45.183 45.100 -0.289 0.000 0.784 44 G HN 0.066 nan 8.290 nan 0.000 0.535 45 I N 1.953 122.481 120.570 -0.071 0.000 2.315 45 I HA -0.059 4.111 4.170 0.001 0.000 0.248 45 I C 2.975 179.038 176.117 -0.090 0.000 1.117 45 I CA 1.300 62.543 61.300 -0.096 0.000 1.404 45 I CB -1.448 36.493 38.000 -0.098 0.000 1.071 45 I HN 0.227 nan 8.210 nan 0.000 0.419 46 G N -0.510 108.281 108.800 -0.015 0.000 2.422 46 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 46 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 46 G C 1.687 176.604 174.900 0.028 0.000 1.140 46 G CA 0.528 45.632 45.100 0.006 0.000 0.775 46 G HN 0.436 nan 8.290 nan 0.000 0.545 47 H N -0.001 119.047 119.070 -0.037 0.000 2.357 47 H HA 0.110 4.667 4.556 0.001 0.000 0.301 47 H C 2.438 177.727 175.328 -0.065 0.000 1.082 47 H CA 0.992 57.019 56.048 -0.034 0.000 1.342 47 H CB 0.001 29.736 29.762 -0.045 0.000 1.389 47 H HN 0.262 nan 8.280 nan 0.000 0.511 48 L N 0.251 121.413 121.223 -0.102 0.000 2.017 48 L HA -0.231 4.110 4.340 0.001 0.000 0.208 48 L C 2.708 179.509 176.870 -0.116 0.000 1.073 48 L CA 1.550 56.301 54.840 -0.148 0.000 0.745 48 L CB -0.493 41.481 42.059 -0.142 0.000 0.894 48 L HN 0.425 nan 8.230 nan 0.000 0.432 49 C N -0.175 119.040 119.300 -0.142 0.000 2.442 49 C HA -0.192 4.269 4.460 0.001 0.000 0.279 49 C C 2.721 177.715 174.990 0.006 0.000 1.237 49 C CA 1.173 60.104 59.018 -0.145 0.000 1.722 49 C CB -0.758 26.621 27.740 -0.602 0.000 2.056 49 C HN 0.500 nan 8.230 nan 0.000 0.469 50 K N 0.628 120.982 120.400 -0.075 0.000 2.089 50 K HA -0.230 4.091 4.320 0.001 0.000 0.210 50 K C 1.890 178.454 176.600 -0.060 0.000 1.048 50 K CA 1.922 58.181 56.287 -0.047 0.000 0.926 50 K CB -0.471 31.995 32.500 -0.056 0.000 0.714 50 K HN 0.355 nan 8.250 nan 0.000 0.448 51 M N 0.201 119.715 119.600 -0.144 0.000 2.077 51 M HA -0.057 4.423 4.480 0.001 0.000 0.261 51 M C 1.747 178.010 176.300 -0.061 0.000 1.070 51 M CA 1.731 56.939 55.300 -0.153 0.000 1.125 51 M CB -0.174 32.266 32.600 -0.267 0.000 1.339 51 M HN -0.060 nan 8.290 nan 0.000 0.409 52 K N -0.105 120.288 120.400 -0.011 0.000 2.209 52 K HA 0.055 4.375 4.320 0.001 0.000 0.204 52 K C 1.783 178.387 176.600 0.008 0.000 1.048 52 K CA 1.349 57.649 56.287 0.022 0.000 0.940 52 K CB -0.599 31.960 32.500 0.098 0.000 0.729 52 K HN 0.439 nan 8.250 nan 0.000 0.451 53 A N 0.662 123.525 122.820 0.071 0.000 1.897 53 A HA -0.098 4.222 4.320 0.001 0.000 0.215 53 A C 1.657 179.231 177.584 -0.016 0.000 1.181 53 A CA 1.193 53.250 52.037 0.032 0.000 0.620 53 A CB -0.191 18.894 19.000 0.142 0.000 0.821 53 A HN 0.042 nan 8.150 nan 0.000 0.443 54 K N -0.085 120.306 120.400 -0.015 0.000 2.362 54 K HA -0.112 4.209 4.320 0.001 0.000 0.200 54 K C 1.856 178.438 176.600 -0.031 0.000 1.046 54 K CA 1.200 57.472 56.287 -0.025 0.000 0.952 54 K CB -0.196 32.286 32.500 -0.030 0.000 0.753 54 K HN 0.774 nan 8.250 nan 0.000 0.466 55 Q N -0.236 119.544 119.800 -0.035 0.000 2.432 55 Q HA -0.038 4.302 4.340 0.001 0.000 0.205 55 Q C 0.504 176.480 176.000 -0.040 0.000 0.945 55 Q CA 0.918 56.700 55.803 -0.036 0.000 0.924 55 Q CB 0.342 29.058 28.738 -0.036 0.000 1.016 55 Q HN 0.388 nan 8.270 nan 0.000 0.503 56 G N 0.471 109.240 108.800 -0.052 0.000 2.201 56 G HA2 -0.284 3.677 3.960 0.001 0.000 0.212 56 G HA3 -0.284 3.677 3.960 0.001 0.000 0.212 56 G C 0.306 175.153 174.900 -0.088 0.000 0.994 56 G CA -0.108 44.958 45.100 -0.058 0.000 0.644 56 G HN 0.601 nan 8.290 nan 0.000 0.508 57 C N 0.414 119.636 119.300 -0.130 0.000 2.692 57 C HA 0.671 5.132 4.460 0.001 0.000 0.409 57 C C 1.381 176.211 174.990 -0.266 0.000 1.284 57 C CA 0.282 59.175 59.018 -0.208 0.000 1.909 57 C CB 1.001 28.540 27.740 -0.335 0.000 2.713 57 C HN 0.285 nan 8.230 nan 0.000 0.649 58 K N 0.616 120.876 120.400 -0.233 0.000 2.402 58 K HA 0.241 4.561 4.320 0.001 0.000 0.204 58 K C -0.226 176.195 176.600 -0.299 0.000 1.056 58 K CA 0.359 56.522 56.287 -0.206 0.000 1.069 58 K CB -0.204 32.265 32.500 -0.050 0.000 0.888 58 K HN 0.988 nan 8.250 nan 0.000 0.546 59 H N -1.139 117.545 119.070 -0.643 0.000 3.151 59 H HA 0.262 4.818 4.556 0.001 0.000 0.333 59 H C -1.524 173.278 175.328 -0.876 0.000 1.093 59 H CA -0.565 54.961 56.048 -0.870 0.000 1.342 59 H CB 0.773 29.675 29.762 -1.433 0.000 1.983 59 H HN -0.189 nan 8.280 nan 0.000 0.503 60 F N 4.140 123.947 119.950 -0.238 0.000 2.404 60 F HA 0.506 5.033 4.527 0.001 0.000 0.339 60 F C -0.220 175.521 175.800 -0.098 0.000 1.105 60 F CA -0.763 57.148 58.000 -0.149 0.000 1.087 60 F CB 1.522 40.429 39.000 -0.155 0.000 1.143 60 F HN 0.152 nan 8.300 nan 0.000 0.491 61 V N 2.219 122.224 119.914 0.151 0.000 2.483 61 V HA 0.451 4.571 4.120 0.001 0.000 0.297 61 V C -0.880 175.276 176.094 0.103 0.000 1.027 61 V CA -0.859 61.538 62.300 0.162 0.000 0.855 61 V CB 1.552 33.567 31.823 0.320 0.000 0.995 61 V HN 0.929 nan 8.190 nan 0.000 0.424 62 C N 4.747 124.087 119.300 0.067 0.000 2.481 62 C HA 0.755 5.216 4.460 0.001 0.000 0.324 62 C C 0.426 175.451 174.990 0.058 0.000 1.170 62 C CA -0.235 58.766 59.018 -0.029 0.000 1.361 62 C CB 1.097 28.791 27.740 -0.075 0.000 1.977 62 C HN 1.049 nan 8.230 nan 0.000 0.459 63 S N 4.426 120.188 115.700 0.103 0.000 2.452 63 S HA 0.720 5.191 4.470 0.001 0.000 0.284 63 S C -0.339 174.319 174.600 0.097 0.000 1.171 63 S CA -0.336 57.952 58.200 0.147 0.000 1.064 63 S CB 1.345 64.689 63.200 0.241 0.000 0.967 63 S HN 1.195 nan 8.310 nan 0.000 0.484 64 S N 1.487 117.235 115.700 0.079 0.000 2.596 64 S HA 0.686 5.156 4.470 0.001 0.000 0.270 64 S C 0.149 174.785 174.600 0.060 0.000 1.155 64 S CA -0.200 58.039 58.200 0.065 0.000 0.827 64 S CB 1.036 64.255 63.200 0.032 0.000 1.130 64 S HN 1.186 nan 8.310 nan 0.000 0.467 65 A N 0.635 123.488 122.820 0.055 0.000 2.275 65 A HA 0.618 4.939 4.320 0.001 0.000 0.212 65 A C 1.316 178.921 177.584 0.035 0.000 1.201 65 A CA 0.998 53.063 52.037 0.047 0.000 0.843 65 A CB -0.889 18.140 19.000 0.048 0.000 0.873 65 A HN 1.963 nan 8.150 nan 0.000 0.492 66 G N -0.488 108.328 108.800 0.027 0.000 3.465 66 G HA2 -0.207 3.753 3.960 0.001 0.000 0.196 66 G HA3 -0.207 3.753 3.960 0.001 0.000 0.196 66 G C 0.974 175.873 174.900 -0.000 0.000 1.170 66 G CA 0.333 45.443 45.100 0.017 0.000 0.887 66 G HN 0.260 nan 8.290 nan 0.000 0.444 67 N N 1.505 120.199 118.700 -0.010 0.000 2.207 67 N HA 0.089 4.830 4.740 0.001 0.000 0.182 67 N C 2.490 177.952 175.510 -0.079 0.000 1.020 67 N CA 1.584 54.606 53.050 -0.046 0.000 0.858 67 N CB -0.305 38.150 38.487 -0.054 0.000 0.991 67 N HN 0.560 nan 8.380 nan 0.000 0.427 68 A N 0.874 123.655 122.820 -0.066 0.000 1.969 68 A HA 0.047 4.368 4.320 0.001 0.000 0.218 68 A C 2.321 179.865 177.584 -0.067 0.000 1.169 68 A CA 1.731 53.722 52.037 -0.077 0.000 0.635 68 A CB -0.991 17.989 19.000 -0.033 0.000 0.810 68 A HN 0.351 nan 8.150 nan 0.000 0.445 69 G N -1.116 107.662 108.800 -0.038 0.000 2.408 69 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 69 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 69 G C 1.498 176.381 174.900 -0.029 0.000 1.150 69 G CA 1.059 46.142 45.100 -0.028 0.000 0.776 69 G HN 0.327 nan 8.290 nan 0.000 0.542 70 M N 1.037 120.622 119.600 -0.025 0.000 2.175 70 M HA 0.101 4.581 4.480 0.001 0.000 0.264 70 M C 2.974 179.275 176.300 0.001 0.000 1.063 70 M CA 1.191 56.485 55.300 -0.010 0.000 1.119 70 M CB -0.884 31.705 32.600 -0.018 0.000 1.377 70 M HN 0.325 nan 8.290 nan 0.000 0.415 71 A N -0.390 122.410 122.820 -0.034 0.000 1.898 71 A HA -0.126 4.195 4.320 0.001 0.000 0.216 71 A C 2.293 179.853 177.584 -0.040 0.000 1.181 71 A CA 2.150 54.176 52.037 -0.018 0.000 0.620 71 A CB -1.011 17.944 19.000 -0.075 0.000 0.819 71 A HN 0.441 nan 8.150 nan 0.000 0.442 72 T N 0.150 114.636 114.554 -0.113 0.000 2.737 72 T HA 0.011 4.361 4.350 0.001 0.000 0.265 72 T C 2.251 176.828 174.700 -0.204 0.000 1.038 72 T CA 1.558 63.524 62.100 -0.224 0.000 1.144 72 T CB -0.428 68.324 68.868 -0.193 0.000 0.866 72 T HN 0.578 nan 8.240 nan 0.000 0.434 73 A N 0.410 123.176 122.820 -0.090 0.000 1.933 73 A HA -0.103 4.217 4.320 0.001 0.000 0.218 73 A C 2.101 179.653 177.584 -0.052 0.000 1.175 73 A CA 1.601 53.602 52.037 -0.059 0.000 0.628 73 A CB -0.944 18.049 19.000 -0.012 0.000 0.814 73 A HN 0.623 nan 8.150 nan 0.000 0.444 74 Y N 0.540 120.776 120.300 -0.108 0.000 2.200 74 Y HA 0.010 4.560 4.550 0.001 0.000 0.290 74 Y C 2.595 178.428 175.900 -0.112 0.000 1.137 74 Y CA 1.038 59.085 58.100 -0.089 0.000 1.163 74 Y CB -0.587 37.830 38.460 -0.071 0.000 0.988 74 Y HN 0.296 nan 8.280 nan 0.000 0.518 75 A N 0.895 123.549 122.820 -0.276 0.000 1.883 75 A HA -0.154 4.167 4.320 0.001 0.000 0.217 75 A C 2.473 179.832 177.584 -0.374 0.000 1.186 75 A CA 2.195 54.008 52.037 -0.373 0.000 0.624 75 A CB -1.621 17.164 19.000 -0.359 0.000 0.822 75 A HN 0.635 nan 8.150 nan 0.000 0.444 76 A N -0.341 122.275 122.820 -0.340 0.000 1.873 76 A HA -0.246 4.075 4.320 0.001 0.000 0.218 76 A C 2.270 179.773 177.584 -0.135 0.000 1.193 76 A CA 2.088 54.040 52.037 -0.141 0.000 0.629 76 A CB -0.596 18.367 19.000 -0.062 0.000 0.826 76 A HN 0.565 nan 8.150 nan 0.000 0.447 77 R N -0.991 119.394 120.500 -0.191 0.000 2.091 77 R HA -0.145 4.196 4.340 0.001 0.000 0.238 77 R C 2.410 178.588 176.300 -0.203 0.000 1.136 77 R CA 1.492 57.488 56.100 -0.173 0.000 0.959 77 R CB -0.193 30.012 30.300 -0.160 0.000 0.856 77 R HN 0.387 nan 8.270 nan 0.000 0.437 78 R N 0.265 120.565 120.500 -0.332 0.000 2.092 78 R HA -0.074 4.266 4.340 0.001 0.000 0.231 78 R C 2.003 178.202 176.300 -0.167 0.000 1.119 78 R CA 1.005 56.931 56.100 -0.291 0.000 0.970 78 R CB -0.296 29.735 30.300 -0.449 0.000 0.864 78 R HN 0.330 nan 8.270 nan 0.000 0.440 79 L N 0.093 121.233 121.223 -0.138 0.000 2.612 79 L HA 0.181 4.521 4.340 0.001 0.000 0.230 79 L C 0.790 177.636 176.870 -0.039 0.000 1.140 79 L CA 0.204 55.010 54.840 -0.057 0.000 0.896 79 L CB -0.081 41.984 42.059 0.011 0.000 1.065 79 L HN 0.291 nan 8.230 nan 0.000 0.447 80 G N 1.184 109.946 108.800 -0.065 0.000 2.323 80 G HA2 -0.279 3.682 3.960 0.001 0.000 0.292 80 G HA3 -0.279 3.682 3.960 0.001 0.000 0.292 80 G C -0.176 174.688 174.900 -0.060 0.000 1.040 80 G CA 0.309 45.373 45.100 -0.060 0.000 0.942 80 G HN 0.294 nan 8.290 nan 0.000 0.506 81 L N -0.935 120.258 121.223 -0.051 0.000 2.333 81 L HA 0.611 4.952 4.340 0.001 0.000 0.263 81 L C -2.134 174.646 176.870 -0.150 0.000 1.014 81 L CA -2.701 52.084 54.840 -0.093 0.000 0.820 81 L CB 2.351 44.377 42.059 -0.056 0.000 1.352 81 L HN -0.085 nan 8.230 nan 0.000 0.421 82 P HA 0.456 nan 4.420 nan 0.000 0.276 82 P C -1.527 175.390 177.300 -0.637 0.000 1.252 82 P CA -0.404 62.361 63.100 -0.558 0.000 0.802 82 P CB 1.103 32.279 31.700 -0.874 0.000 1.035 83 A N 0.411 122.945 122.820 -0.477 0.000 2.517 83 A HA 0.665 4.986 4.320 0.001 0.000 0.297 83 A C -1.075 176.513 177.584 0.008 0.000 1.050 83 A CA -0.362 51.575 52.037 -0.166 0.000 0.694 83 A CB 0.995 19.971 19.000 -0.040 0.000 1.277 83 A HN 0.385 nan 8.150 nan 0.000 0.400 84 T N 3.164 117.788 114.554 0.117 0.000 2.841 84 T HA 0.554 4.905 4.350 0.001 0.000 0.285 84 T C -0.580 174.186 174.700 0.109 0.000 0.991 84 T CA -0.290 61.897 62.100 0.145 0.000 0.966 84 T CB 0.719 69.707 68.868 0.200 0.000 0.962 84 T HN 0.447 nan 8.240 nan 0.000 0.438 85 I N 3.743 124.367 120.570 0.089 0.000 2.355 85 I HA 0.368 4.539 4.170 0.001 0.000 0.288 85 I C -0.090 176.080 176.117 0.088 0.000 0.999 85 I CA -0.977 60.367 61.300 0.074 0.000 1.163 85 I CB 1.297 39.323 38.000 0.044 0.000 1.316 85 I HN 0.316 nan 8.210 nan 0.000 0.454 86 V N 7.272 127.247 119.914 0.102 0.000 2.364 86 V HA 0.438 4.558 4.120 0.001 0.000 0.272 86 V C 0.122 176.267 176.094 0.086 0.000 1.036 86 V CA -0.549 61.812 62.300 0.101 0.000 0.880 86 V CB 2.125 34.022 31.823 0.123 0.000 0.991 86 V HN 0.551 nan 8.190 nan 0.000 0.460 87 V N 7.724 127.680 119.914 0.071 0.000 2.914 87 V HA 0.731 4.851 4.120 0.001 0.000 0.314 87 V C -2.363 173.764 176.094 0.055 0.000 1.084 87 V CA -2.292 60.045 62.300 0.061 0.000 0.963 87 V CB 3.249 35.103 31.823 0.051 0.000 1.025 87 V HN 0.737 nan 8.190 nan 0.000 0.432 88 P HA 0.186 nan 4.420 nan 0.000 0.276 88 P C 0.694 178.017 177.300 0.038 0.000 1.244 88 P CA 0.037 63.164 63.100 0.045 0.000 0.801 88 P CB 1.134 32.860 31.700 0.044 0.000 1.006 89 S N -0.127 115.594 115.700 0.034 0.000 2.465 89 S HA -0.159 4.311 4.470 0.001 0.000 0.241 89 S C 1.535 176.152 174.600 0.029 0.000 1.000 89 S CA 1.807 60.026 58.200 0.030 0.000 0.964 89 S CB -1.866 61.350 63.200 0.027 0.000 0.763 89 S HN 0.665 nan 8.310 nan 0.000 0.512 90 T N -1.445 113.127 114.554 0.030 0.000 3.072 90 T HA 0.044 4.395 4.350 0.001 0.000 0.266 90 T C 0.870 175.587 174.700 0.029 0.000 1.127 90 T CA 0.857 62.974 62.100 0.028 0.000 1.107 90 T CB -0.773 68.112 68.868 0.028 0.000 0.910 90 T HN 0.377 nan 8.240 nan 0.000 0.513 91 T N 3.625 118.197 114.554 0.031 0.000 2.870 91 T HA 0.324 4.675 4.350 0.001 0.000 0.300 91 T C -2.649 172.068 174.700 0.027 0.000 0.989 91 T CA -1.783 60.335 62.100 0.030 0.000 1.139 91 T CB 0.206 69.094 68.868 0.033 0.000 0.920 91 T HN 0.106 nan 8.240 nan 0.000 0.537 92 P HA 0.151 nan 4.420 nan 0.000 0.262 92 P C 0.331 177.645 177.300 0.023 0.000 1.182 92 P CA -0.130 62.984 63.100 0.023 0.000 0.761 92 P CB 0.370 32.083 31.700 0.023 0.000 0.795 93 A N 4.652 127.485 122.820 0.022 0.000 1.948 93 A HA -0.182 4.139 4.320 0.001 0.000 0.220 93 A C 1.865 179.461 177.584 0.020 0.000 1.177 93 A CA 1.289 53.339 52.037 0.021 0.000 0.636 93 A CB -1.219 17.793 19.000 0.020 0.000 0.815 93 A HN 0.640 nan 8.150 nan 0.000 0.449 94 L N -0.226 121.008 121.223 0.019 0.000 2.201 94 L HA -0.107 4.234 4.340 0.001 0.000 0.212 94 L C 2.073 178.954 176.870 0.018 0.000 1.105 94 L CA 2.478 57.329 54.840 0.018 0.000 0.775 94 L CB -1.227 40.842 42.059 0.017 0.000 0.913 94 L HN 0.406 nan 8.230 nan 0.000 0.440 95 T N 0.185 114.751 114.554 0.020 0.000 2.942 95 T HA -0.015 4.336 4.350 0.001 0.000 0.265 95 T C 2.066 176.779 174.700 0.021 0.000 1.062 95 T CA 0.485 62.597 62.100 0.020 0.000 1.139 95 T CB 0.218 69.099 68.868 0.021 0.000 0.883 95 T HN 0.141 nan 8.240 nan 0.000 0.468 96 I N 1.591 122.175 120.570 0.023 0.000 2.142 96 I HA -0.094 4.076 4.170 0.001 0.000 0.240 96 I C 2.573 178.704 176.117 0.024 0.000 1.078 96 I CA 1.402 62.717 61.300 0.026 0.000 1.343 96 I CB -0.956 37.060 38.000 0.027 0.000 1.046 96 I HN 0.189 nan 8.210 nan 0.000 0.405 97 E N 0.601 120.814 120.200 0.022 0.000 2.085 97 E HA -0.247 4.104 4.350 0.001 0.000 0.194 97 E C 2.198 178.809 176.600 0.019 0.000 0.994 97 E CA 1.115 57.527 56.400 0.020 0.000 0.801 97 E CB -0.445 29.265 29.700 0.018 0.000 0.743 97 E HN 0.371 nan 8.360 nan 0.000 0.453 98 R N 0.373 120.884 120.500 0.018 0.000 2.091 98 R HA -0.145 4.196 4.340 0.001 0.000 0.238 98 R C 2.238 178.549 176.300 0.019 0.000 1.136 98 R CA 0.969 57.080 56.100 0.017 0.000 0.959 98 R CB -0.462 29.847 30.300 0.015 0.000 0.856 98 R HN 0.070 nan 8.270 nan 0.000 0.437 99 L N 1.235 122.470 121.223 0.019 0.000 2.012 99 L HA -0.151 4.189 4.340 0.001 0.000 0.210 99 L C 2.003 178.885 176.870 0.020 0.000 1.073 99 L CA 1.912 56.764 54.840 0.020 0.000 0.748 99 L CB -0.711 41.361 42.059 0.022 0.000 0.891 99 L HN 0.211 nan 8.230 nan 0.000 0.431 100 K N -0.744 119.669 120.400 0.022 0.000 2.063 100 K HA -0.165 4.156 4.320 0.001 0.000 0.208 100 K C 1.752 178.362 176.600 0.017 0.000 1.048 100 K CA 1.359 57.658 56.287 0.021 0.000 0.928 100 K CB -0.216 32.298 32.500 0.023 0.000 0.713 100 K HN 0.341 nan 8.250 nan 0.000 0.442 101 N N 1.106 119.817 118.700 0.018 0.000 2.364 101 N HA -0.125 4.615 4.740 0.001 0.000 0.183 101 N C 1.117 176.639 175.510 0.020 0.000 1.022 101 N CA 0.886 53.947 53.050 0.018 0.000 0.883 101 N CB -0.003 38.495 38.487 0.018 0.000 0.965 101 N HN 0.198 nan 8.380 nan 0.000 0.438 102 E N -0.163 120.051 120.200 0.023 0.000 2.511 102 E HA 0.055 4.405 4.350 0.001 0.000 0.196 102 E C 1.051 177.654 176.600 0.005 0.000 1.066 102 E CA 0.249 56.666 56.400 0.029 0.000 0.871 102 E CB -0.213 29.512 29.700 0.042 0.000 0.863 102 E HN 0.429 nan 8.360 nan 0.000 0.520 103 G N 0.613 109.413 108.800 0.001 0.000 2.157 103 G HA2 -0.264 3.697 3.960 0.001 0.000 0.239 103 G HA3 -0.264 3.697 3.960 0.001 0.000 0.239 103 G C 0.477 175.366 174.900 -0.018 0.000 0.982 103 G CA 0.211 45.304 45.100 -0.012 0.000 0.650 103 G HN 0.539 nan 8.290 nan 0.000 0.527 104 A N -0.378 122.438 122.820 -0.007 0.000 2.264 104 A HA 0.844 5.165 4.320 0.001 0.000 0.304 104 A C 0.525 178.123 177.584 0.024 0.000 1.100 104 A CA 0.652 52.687 52.037 -0.003 0.000 0.839 104 A CB 0.765 19.766 19.000 0.001 0.000 1.121 104 A HN 0.700 nan 8.150 nan 0.000 0.496 105 T N 0.764 115.347 114.554 0.048 0.000 2.837 105 T HA 0.519 4.870 4.350 0.001 0.000 0.285 105 T C -0.363 174.384 174.700 0.078 0.000 0.984 105 T CA -0.238 61.907 62.100 0.075 0.000 1.049 105 T CB 1.036 69.977 68.868 0.122 0.000 0.947 105 T HN 0.435 nan 8.240 nan 0.000 0.472 106 V N 2.786 122.741 119.914 0.068 0.000 2.581 106 V HA 0.583 4.704 4.120 0.001 0.000 0.303 106 V C -0.241 175.895 176.094 0.070 0.000 1.041 106 V CA -0.803 61.536 62.300 0.065 0.000 0.907 106 V CB 1.850 33.703 31.823 0.050 0.000 0.994 106 V HN 0.772 nan 8.190 nan 0.000 0.442 107 E N 2.523 122.767 120.200 0.074 0.000 2.220 107 E HA 0.526 4.877 4.350 0.001 0.000 0.256 107 E C -1.175 175.462 176.600 0.062 0.000 0.881 107 E CA -0.268 56.175 56.400 0.072 0.000 0.766 107 E CB 1.786 31.539 29.700 0.089 0.000 1.187 107 E HN 0.463 nan 8.360 nan 0.000 0.419 108 V N 4.092 124.036 119.914 0.051 0.000 2.509 108 V HA 0.499 4.620 4.120 0.001 0.000 0.284 108 V C -0.342 175.777 176.094 0.042 0.000 1.047 108 V CA -0.687 61.640 62.300 0.045 0.000 0.952 108 V CB 1.557 33.403 31.823 0.038 0.000 0.988 108 V HN 0.481 nan 8.190 nan 0.000 0.469 109 V N 5.317 125.256 119.914 0.043 0.000 2.675 109 V HA 0.719 4.839 4.120 0.001 0.000 0.266 109 V C 0.173 176.289 176.094 0.036 0.000 0.974 109 V CA 0.623 62.946 62.300 0.038 0.000 0.890 109 V CB 0.489 32.337 31.823 0.042 0.000 1.055 109 V HN 1.586 nan 8.190 nan 0.000 0.477 110 G N 5.364 114.182 108.800 0.030 0.000 2.894 110 G HA2 -0.238 3.723 3.960 0.001 0.000 0.247 110 G HA3 -0.238 3.723 3.960 0.001 0.000 0.247 110 G C 0.319 175.237 174.900 0.030 0.000 1.442 110 G CA 0.584 45.701 45.100 0.028 0.000 0.897 110 G HN 1.594 nan 8.290 nan 0.000 0.550 111 E N -1.255 118.962 120.200 0.028 0.000 2.472 111 E HA 0.245 4.595 4.350 0.001 0.000 0.196 111 E C 0.951 177.569 176.600 0.030 0.000 1.033 111 E CA -0.177 56.240 56.400 0.029 0.000 0.886 111 E CB 0.189 29.904 29.700 0.025 0.000 0.944 111 E HN 0.363 nan 8.360 nan 0.000 0.492 112 M N 1.873 121.492 119.600 0.031 0.000 2.120 112 M HA 0.149 4.629 4.480 0.001 0.000 0.354 112 M C 1.025 177.352 176.300 0.045 0.000 1.287 112 M CA -0.236 55.083 55.300 0.033 0.000 1.103 112 M CB 1.409 34.026 32.600 0.028 0.000 1.623 112 M HN 0.237 nan 8.290 nan 0.000 0.471 113 L N 2.431 123.685 121.223 0.053 0.000 2.189 113 L HA -0.253 4.087 4.340 0.001 0.000 0.214 113 L C 1.451 178.369 176.870 0.081 0.000 1.097 113 L CA 1.617 56.502 54.840 0.075 0.000 0.764 113 L CB -0.078 42.034 42.059 0.089 0.000 0.900 113 L HN 0.671 nan 8.230 nan 0.000 0.436 114 D N -0.419 120.019 120.400 0.064 0.000 2.144 114 D HA -0.248 4.392 4.640 0.001 0.000 0.199 114 D C 1.904 178.230 176.300 0.043 0.000 0.984 114 D CA 1.208 55.241 54.000 0.055 0.000 0.834 114 D CB 0.130 40.955 40.800 0.041 0.000 0.955 114 D HN 0.493 nan 8.370 nan 0.000 0.465 115 E N 0.400 120.624 120.200 0.040 0.000 2.150 115 E HA -0.096 4.255 4.350 0.001 0.000 0.193 115 E C 1.918 178.546 176.600 0.046 0.000 0.985 115 E CA 0.694 57.115 56.400 0.034 0.000 0.814 115 E CB 0.132 29.850 29.700 0.031 0.000 0.752 115 E HN 0.133 nan 8.360 nan 0.000 0.466 116 A N 0.707 123.566 122.820 0.064 0.000 1.968 116 A HA -0.060 4.261 4.320 0.001 0.000 0.217 116 A C 2.041 179.691 177.584 0.111 0.000 1.169 116 A CA 0.670 52.758 52.037 0.085 0.000 0.638 116 A CB -0.325 18.731 19.000 0.093 0.000 0.812 116 A HN 0.266 nan 8.150 nan 0.000 0.446 117 I N -0.754 119.879 120.570 0.104 0.000 2.286 117 I HA -0.257 3.913 4.170 0.001 0.000 0.245 117 I C 2.751 178.861 176.117 -0.012 0.000 1.104 117 I CA 1.564 62.925 61.300 0.101 0.000 1.397 117 I CB -0.344 37.707 38.000 0.085 0.000 1.072 117 I HN 0.507 nan 8.210 nan 0.000 0.417 118 Q N 1.056 120.851 119.800 -0.008 0.000 2.030 118 Q HA -0.275 4.066 4.340 0.001 0.000 0.204 118 Q C 2.343 178.328 176.000 -0.024 0.000 0.986 118 Q CA 1.984 57.766 55.803 -0.035 0.000 0.843 118 Q CB -0.143 28.587 28.738 -0.014 0.000 0.904 118 Q HN 0.397 nan 8.270 nan 0.000 0.420 119 L N 0.700 121.932 121.223 0.015 0.000 2.017 119 L HA -0.093 4.248 4.340 0.001 0.000 0.208 119 L C 2.273 179.178 176.870 0.058 0.000 1.073 119 L CA 2.326 57.184 54.840 0.030 0.000 0.745 119 L CB -1.030 41.059 42.059 0.050 0.000 0.894 119 L HN 0.276 nan 8.230 nan 0.000 0.432 120 A N -0.596 122.290 122.820 0.110 0.000 1.908 120 A HA -0.252 4.069 4.320 0.001 0.000 0.218 120 A C 2.338 180.014 177.584 0.153 0.000 1.181 120 A CA 2.133 54.300 52.037 0.217 0.000 0.627 120 A CB -0.540 18.694 19.000 0.390 0.000 0.818 120 A HN 0.553 nan 8.150 nan 0.000 0.445 121 K N -0.572 119.784 120.400 -0.074 0.000 2.103 121 K HA 0.066 4.386 4.320 0.001 0.000 0.204 121 K C 2.281 178.839 176.600 -0.071 0.000 1.052 121 K CA 0.859 57.036 56.287 -0.183 0.000 0.945 121 K CB -0.263 32.026 32.500 -0.350 0.000 0.722 121 K HN 0.432 nan 8.250 nan 0.000 0.443 122 A N 1.481 124.268 122.820 -0.055 0.000 1.933 122 A HA -0.125 4.195 4.320 0.001 0.000 0.218 122 A C 2.089 179.629 177.584 -0.074 0.000 1.175 122 A CA 1.212 53.214 52.037 -0.060 0.000 0.628 122 A CB -0.534 18.435 19.000 -0.051 0.000 0.814 122 A HN 0.143 nan 8.150 nan 0.000 0.444 123 L N -0.936 120.267 121.223 -0.033 0.000 2.056 123 L HA -0.168 4.173 4.340 0.001 0.000 0.207 123 L C 2.653 179.486 176.870 -0.062 0.000 1.078 123 L CA 1.717 56.498 54.840 -0.097 0.000 0.749 123 L CB -0.409 41.711 42.059 0.102 0.000 0.901 123 L HN 0.607 nan 8.230 nan 0.000 0.433 124 E N 0.715 120.982 120.200 0.111 0.000 2.077 124 E HA -0.297 4.053 4.350 0.001 0.000 0.193 124 E C 2.190 178.807 176.600 0.028 0.000 0.989 124 E CA 1.381 57.874 56.400 0.155 0.000 0.800 124 E CB 0.085 29.894 29.700 0.182 0.000 0.746 124 E HN 0.301 nan 8.360 nan 0.000 0.452 125 K N -0.119 120.264 120.400 -0.028 0.000 2.217 125 K HA -0.041 4.279 4.320 0.001 0.000 0.202 125 K C 0.735 177.279 176.600 -0.093 0.000 1.051 125 K CA 1.109 57.364 56.287 -0.053 0.000 0.952 125 K CB 0.224 32.689 32.500 -0.058 0.000 0.736 125 K HN 0.090 nan 8.250 nan 0.000 0.453 126 N N 1.173 119.782 118.700 -0.151 0.000 2.273 126 N HA 0.053 4.794 4.740 0.001 0.000 0.231 126 N C -1.027 174.302 175.510 -0.301 0.000 1.134 126 N CA 0.063 52.998 53.050 -0.192 0.000 0.856 126 N CB 0.671 39.049 38.487 -0.183 0.000 1.068 126 N HN 0.094 nan 8.380 nan 0.000 0.510 127 N N 1.157 119.653 118.700 -0.340 0.000 2.594 127 N HA 0.228 4.968 4.740 0.001 0.000 0.280 127 N C -3.001 172.381 175.510 -0.213 0.000 1.156 127 N CA -0.783 51.957 53.050 -0.516 0.000 0.831 127 N CB 2.548 40.180 38.487 -1.425 0.000 1.379 127 N HN -0.127 nan 8.380 nan 0.000 0.536 128 P HA 0.043 nan 4.420 nan 0.000 0.262 128 P C 1.035 178.425 177.300 0.150 0.000 1.182 128 P CA 1.085 64.198 63.100 0.022 0.000 0.761 128 P CB 0.475 32.176 31.700 0.001 0.000 0.795 129 G N 1.018 109.902 108.800 0.140 0.000 2.241 129 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 129 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 129 G C -0.394 174.613 174.900 0.178 0.000 0.998 129 G CA -0.629 44.554 45.100 0.138 0.000 0.621 129 G HN 0.352 nan 8.290 nan 0.000 0.519 130 W N 0.582 121.845 121.300 -0.061 0.000 2.238 130 W HA 0.596 5.257 4.660 0.001 0.000 0.321 130 W C 0.267 176.765 176.519 -0.035 0.000 1.293 130 W CA -0.475 56.837 57.345 -0.055 0.000 1.204 130 W CB 1.122 30.537 29.460 -0.076 0.000 1.167 130 W HN 0.142 nan 8.180 nan 0.000 0.553 131 V N 4.831 124.803 119.914 0.096 0.000 2.588 131 V HA 0.195 4.315 4.120 0.001 0.000 0.304 131 V C -0.850 175.357 176.094 0.187 0.000 1.042 131 V CA -1.520 60.844 62.300 0.107 0.000 0.877 131 V CB 1.269 33.098 31.823 0.009 0.000 0.996 131 V HN 0.321 nan 8.190 nan 0.000 0.425 132 Y N 5.856 126.209 120.300 0.089 0.000 2.335 132 Y HA 0.520 5.070 4.550 0.001 0.000 0.331 132 Y C -0.237 175.698 175.900 0.058 0.000 1.094 132 Y CA -0.408 57.741 58.100 0.082 0.000 1.253 132 Y CB 0.743 39.235 38.460 0.052 0.000 1.203 132 Y HN 0.424 nan 8.280 nan 0.000 0.508 133 I N 6.540 126.698 120.570 -0.687 0.000 2.354 133 I HA 0.125 4.296 4.170 0.001 0.000 0.286 133 I C 0.171 175.723 176.117 -0.942 0.000 1.007 133 I CA -0.360 60.590 61.300 -0.584 0.000 1.167 133 I CB 0.783 38.619 38.000 -0.273 0.000 1.320 133 I HN 0.626 nan 8.210 nan 0.000 0.458 134 S N 7.956 123.187 115.700 -0.782 0.000 2.572 134 S HA 0.276 4.747 4.470 0.001 0.000 0.279 134 S C -1.438 173.021 174.600 -0.234 0.000 1.341 134 S CA -0.703 57.220 58.200 -0.462 0.000 1.043 134 S CB 0.945 64.007 63.200 -0.229 0.000 0.887 134 S HN 0.396 nan 8.310 nan 0.000 0.516 135 P HA 0.135 nan 4.420 nan 0.000 0.229 135 P C 0.293 177.743 177.300 0.249 0.000 1.160 135 P CA 0.690 63.845 63.100 0.092 0.000 0.777 135 P CB 0.021 31.845 31.700 0.207 0.000 0.814 136 F N -2.476 117.534 119.950 0.101 0.000 2.440 136 F HA 0.280 4.807 4.527 0.001 0.000 0.341 136 F C -0.964 175.018 175.800 0.303 0.000 0.812 136 F CA -0.616 57.512 58.000 0.213 0.000 1.031 136 F CB -0.296 38.845 39.000 0.235 0.000 0.993 136 F HN -0.298 nan 8.300 nan 0.000 0.667 137 D N 1.895 121.809 120.400 -0.810 0.000 2.427 137 D HA 0.425 5.066 4.640 0.001 0.000 0.226 137 D C -1.244 174.835 176.300 -0.368 0.000 1.076 137 D CA 0.090 53.977 54.000 -0.188 0.000 0.849 137 D CB 1.447 42.273 40.800 0.044 0.000 1.052 137 D HN 0.328 nan 8.370 nan 0.000 0.515 138 D N 3.511 123.462 120.400 -0.749 0.000 2.795 138 D HA 0.090 4.731 4.640 0.001 0.000 0.206 138 D C -2.231 173.260 176.300 -1.350 0.000 1.278 138 D CA -1.292 52.251 54.000 -0.762 0.000 0.839 138 D CB 2.429 42.966 40.800 -0.438 0.000 1.700 138 D HN 0.067 nan 8.370 nan 0.000 0.549 139 P HA -0.162 nan 4.420 nan 0.000 0.218 139 P C 1.694 178.707 177.300 -0.478 0.000 1.146 139 P CA 0.408 62.929 63.100 -0.964 0.000 0.820 139 P CB 0.564 32.038 31.700 -0.376 0.000 0.778 140 L N -0.632 120.368 121.223 -0.372 0.000 2.056 140 L HA -0.106 4.235 4.340 0.001 0.000 0.207 140 L C 2.702 179.494 176.870 -0.130 0.000 1.078 140 L CA 1.407 56.170 54.840 -0.127 0.000 0.749 140 L CB -1.517 40.472 42.059 -0.117 0.000 0.901 140 L HN -0.025 nan 8.230 nan 0.000 0.433 141 I N -1.278 119.087 120.570 -0.341 0.000 2.127 141 I HA -0.303 3.868 4.170 0.001 0.000 0.241 141 I C 2.540 178.443 176.117 -0.358 0.000 1.075 141 I CA 1.335 62.416 61.300 -0.365 0.000 1.334 141 I CB -1.170 36.631 38.000 -0.330 0.000 1.040 141 I HN 0.332 nan 8.210 nan 0.000 0.405 142 W N 1.452 122.642 121.300 -0.183 0.000 2.335 142 W HA -0.210 4.450 4.660 0.001 0.000 0.311 142 W C 2.592 179.054 176.519 -0.094 0.000 1.213 142 W CA 1.123 58.416 57.345 -0.086 0.000 1.274 142 W CB -1.574 27.890 29.460 0.006 0.000 1.148 142 W HN 0.263 nan 8.180 nan 0.000 0.498 143 E N 0.327 120.568 120.200 0.069 0.000 2.070 143 E HA -0.151 4.200 4.350 0.001 0.000 0.197 143 E C 2.482 178.959 176.600 -0.206 0.000 1.004 143 E CA 2.413 58.786 56.400 -0.045 0.000 0.805 143 E CB -1.031 28.638 29.700 -0.052 0.000 0.744 143 E HN 0.100 nan 8.360 nan 0.000 0.451 144 G N -0.845 107.788 108.800 -0.278 0.000 2.418 144 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 144 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 144 G C 1.339 176.166 174.900 -0.122 0.000 1.158 144 G CA 1.067 45.985 45.100 -0.303 0.000 0.771 144 G HN 0.490 nan 8.290 nan 0.000 0.545 145 H N -0.199 118.863 119.070 -0.014 0.000 2.456 145 H HA -0.049 4.507 4.556 0.001 0.000 0.296 145 H C 2.845 178.160 175.328 -0.022 0.000 1.079 145 H CA 0.944 57.010 56.048 0.030 0.000 1.322 145 H CB 0.109 29.965 29.762 0.157 0.000 1.388 145 H HN 0.263 nan 8.280 nan 0.000 0.538 146 T N 0.203 114.806 114.554 0.082 0.000 2.760 146 T HA -0.252 4.099 4.350 0.001 0.000 0.269 146 T C 2.348 177.038 174.700 -0.018 0.000 1.047 146 T CA 1.538 63.649 62.100 0.018 0.000 1.139 146 T CB -0.359 68.501 68.868 -0.014 0.000 0.855 146 T HN 0.583 nan 8.240 nan 0.000 0.471 147 S N 1.755 117.424 115.700 -0.051 0.000 2.392 147 S HA -0.140 4.331 4.470 0.001 0.000 0.232 147 S C 1.967 176.564 174.600 -0.005 0.000 1.041 147 S CA 1.178 59.354 58.200 -0.039 0.000 1.026 147 S CB -0.913 62.211 63.200 -0.127 0.000 0.845 147 S HN 0.545 nan 8.310 nan 0.000 0.465 148 L N 1.249 122.468 121.223 -0.007 0.000 2.042 148 L HA -0.086 4.254 4.340 0.001 0.000 0.210 148 L C 2.386 179.273 176.870 0.029 0.000 1.076 148 L CA 1.561 56.414 54.840 0.021 0.000 0.749 148 L CB -0.345 41.721 42.059 0.012 0.000 0.893 148 L HN 0.275 nan 8.230 nan 0.000 0.432 149 V N -0.151 119.768 119.914 0.009 0.000 2.453 149 V HA -0.240 3.881 4.120 0.001 0.000 0.247 149 V C 2.468 178.516 176.094 -0.077 0.000 1.048 149 V CA 1.768 64.066 62.300 -0.003 0.000 1.049 149 V CB -0.631 31.176 31.823 -0.027 0.000 0.672 149 V HN 0.429 nan 8.190 nan 0.000 0.457 150 K N 0.207 120.562 120.400 -0.074 0.000 2.103 150 K HA -0.230 4.091 4.320 0.001 0.000 0.207 150 K C 2.126 178.696 176.600 -0.050 0.000 1.048 150 K CA 1.841 58.072 56.287 -0.093 0.000 0.930 150 K CB -0.209 32.262 32.500 -0.048 0.000 0.716 150 K HN 0.565 nan 8.250 nan 0.000 0.444 151 E N 0.734 120.939 120.200 0.007 0.000 2.150 151 E HA -0.127 4.224 4.350 0.001 0.000 0.193 151 E C 2.015 178.656 176.600 0.069 0.000 0.985 151 E CA 0.728 57.154 56.400 0.043 0.000 0.814 151 E CB -0.006 29.735 29.700 0.068 0.000 0.752 151 E HN 0.253 nan 8.360 nan 0.000 0.466 152 L N 0.680 121.960 121.223 0.095 0.000 2.109 152 L HA -0.140 4.201 4.340 0.001 0.000 0.207 152 L C 2.483 179.519 176.870 0.275 0.000 1.086 152 L CA 0.845 55.818 54.840 0.222 0.000 0.760 152 L CB -0.287 41.979 42.059 0.345 0.000 0.910 152 L HN 0.014 nan 8.230 nan 0.000 0.437 153 K N 1.286 121.682 120.400 -0.007 0.000 2.063 153 K HA -0.228 4.092 4.320 0.001 0.000 0.208 153 K C 1.928 178.552 176.600 0.039 0.000 1.048 153 K CA 1.918 58.096 56.287 -0.182 0.000 0.928 153 K CB -0.091 32.104 32.500 -0.509 0.000 0.713 153 K HN 0.555 nan 8.250 nan 0.000 0.442 154 E N -1.738 118.476 120.200 0.024 0.000 2.299 154 E HA -0.054 4.297 4.350 0.001 0.000 0.193 154 E C 1.174 177.819 176.600 0.075 0.000 0.998 154 E CA 1.245 57.670 56.400 0.042 0.000 0.851 154 E CB -0.022 29.689 29.700 0.018 0.000 0.795 154 E HN 0.147 nan 8.360 nan 0.000 0.492 155 T N 1.226 115.842 114.554 0.102 0.000 2.983 155 T HA 0.160 4.511 4.350 0.001 0.000 0.250 155 T C 0.843 175.618 174.700 0.126 0.000 1.037 155 T CA 0.041 62.197 62.100 0.093 0.000 1.142 155 T CB 0.020 68.934 68.868 0.076 0.000 0.876 155 T HN 0.025 nan 8.240 nan 0.000 0.455 156 L N 1.873 123.223 121.223 0.213 0.000 2.426 156 L HA 0.181 4.522 4.340 0.001 0.000 0.271 156 L C 1.440 178.429 176.870 0.200 0.000 1.169 156 L CA -0.400 54.581 54.840 0.234 0.000 0.836 156 L CB 0.926 43.164 42.059 0.299 0.000 1.112 156 L HN 0.158 nan 8.230 nan 0.000 0.465 157 S N 1.368 117.158 115.700 0.151 0.000 2.395 157 S HA 0.117 4.588 4.470 0.001 0.000 0.225 157 S C 0.522 175.184 174.600 0.103 0.000 1.027 157 S CA 0.723 58.991 58.200 0.113 0.000 0.965 157 S CB 0.109 63.361 63.200 0.086 0.000 0.812 157 S HN 0.742 nan 8.310 nan 0.000 0.482 158 A N 1.532 124.393 122.820 0.068 0.000 2.515 158 A HA 0.623 4.943 4.320 0.001 0.000 0.296 158 A C -0.731 176.749 177.584 -0.173 0.000 1.094 158 A CA -1.131 50.902 52.037 -0.008 0.000 0.718 158 A CB 0.928 19.903 19.000 -0.041 0.000 1.307 158 A HN 0.300 nan 8.150 nan 0.000 0.408 159 K N 1.654 121.822 120.400 -0.387 0.000 2.382 159 K HA 0.402 4.722 4.320 0.001 0.000 0.275 159 K C -2.322 173.862 176.600 -0.694 0.000 1.009 159 K CA -0.785 54.852 56.287 -1.084 0.000 0.970 159 K CB 0.215 31.873 32.500 -1.403 0.000 0.934 159 K HN 0.421 nan 8.250 nan 0.000 0.479 160 P HA -0.006 nan 4.420 nan 0.000 0.272 160 P C 0.323 177.429 177.300 -0.322 0.000 1.240 160 P CA -0.271 62.580 63.100 -0.414 0.000 0.791 160 P CB 0.885 32.391 31.700 -0.322 0.000 0.978 161 G N -0.197 108.455 108.800 -0.246 0.000 2.511 161 G HA2 0.326 4.286 3.960 0.001 0.000 0.217 161 G HA3 0.326 4.286 3.960 0.001 0.000 0.217 161 G C 0.389 175.216 174.900 -0.122 0.000 1.133 161 G CA 0.797 45.792 45.100 -0.175 0.000 0.792 161 G HN 0.925 nan 8.290 nan 0.000 0.539 162 A N -1.096 121.652 122.820 -0.120 0.000 2.522 162 A HA 0.560 4.881 4.320 0.001 0.000 0.291 162 A C -1.985 175.571 177.584 -0.046 0.000 1.039 162 A CA -0.399 51.608 52.037 -0.049 0.000 0.643 162 A CB 0.509 19.485 19.000 -0.040 0.000 1.310 162 A HN 1.032 nan 8.150 nan 0.000 0.436 163 I N -0.704 119.868 120.570 0.004 0.000 2.499 163 I HA 0.763 4.933 4.170 0.001 0.000 0.288 163 I C -1.214 174.897 176.117 -0.010 0.000 1.048 163 I CA -0.572 60.726 61.300 -0.004 0.000 1.062 163 I CB 1.969 39.986 38.000 0.028 0.000 1.238 163 I HN 0.466 nan 8.210 nan 0.000 0.426 164 V N 7.362 127.250 119.914 -0.043 0.000 2.539 164 V HA 0.782 4.903 4.120 0.001 0.000 0.292 164 V C -0.173 175.867 176.094 -0.090 0.000 1.045 164 V CA -0.410 61.855 62.300 -0.057 0.000 0.945 164 V CB 1.199 32.974 31.823 -0.081 0.000 0.993 164 V HN 0.882 nan 8.190 nan 0.000 0.464 165 L N 2.173 123.341 121.223 -0.093 0.000 2.710 165 L HA 0.855 5.195 4.340 0.001 0.000 0.260 165 L C -0.324 176.472 176.870 -0.123 0.000 0.993 165 L CA -0.620 54.128 54.840 -0.154 0.000 0.877 165 L CB 1.817 43.754 42.059 -0.203 0.000 1.461 165 L HN 0.580 nan 8.230 nan 0.000 0.413 166 S N 0.145 115.753 115.700 -0.153 0.000 2.654 166 S HA 0.928 5.398 4.470 0.001 0.000 0.283 166 S C -0.348 174.182 174.600 -0.117 0.000 1.180 166 S CA -0.727 57.415 58.200 -0.097 0.000 1.021 166 S CB 1.874 65.031 63.200 -0.073 0.000 1.018 166 S HN 0.709 nan 8.310 nan 0.000 0.532 167 V N 1.770 121.636 119.914 -0.081 0.000 2.495 167 V HA 0.675 4.795 4.120 0.001 0.000 0.298 167 V C 0.956 176.982 176.094 -0.112 0.000 1.031 167 V CA -0.060 62.159 62.300 -0.136 0.000 0.871 167 V CB 1.288 33.004 31.823 -0.179 0.000 0.988 167 V HN 1.159 nan 8.190 nan 0.000 0.432 168 G N 2.879 111.582 108.800 -0.161 0.000 2.710 168 G HA2 0.308 4.269 3.960 0.001 0.000 0.215 168 G HA3 0.308 4.269 3.960 0.001 0.000 0.215 168 G C 1.108 175.771 174.900 -0.394 0.000 1.345 168 G CA 0.770 45.767 45.100 -0.173 0.000 0.812 168 G HN 0.890 nan 8.290 nan 0.000 0.606 169 G N -1.059 107.297 108.800 -0.740 0.000 2.850 169 G HA2 0.409 4.370 3.960 0.001 0.000 0.211 169 G HA3 0.409 4.370 3.960 0.001 0.000 0.211 169 G C 1.076 175.428 174.900 -0.914 0.000 1.124 169 G CA 0.878 44.980 45.100 -1.664 0.000 0.769 169 G HN 1.725 nan 8.290 nan 0.000 0.535 170 G N -0.759 107.754 108.800 -0.477 0.000 2.184 170 G HA2 -0.092 3.868 3.960 0.001 0.000 0.206 170 G HA3 -0.092 3.868 3.960 0.001 0.000 0.206 170 G C 1.302 176.147 174.900 -0.091 0.000 0.995 170 G CA 0.644 45.548 45.100 -0.327 0.000 0.651 170 G HN 0.952 nan 8.290 nan 0.000 0.511 171 G N 0.649 109.589 108.800 0.234 0.000 2.446 171 G HA2 0.041 4.002 3.960 0.001 0.000 0.217 171 G HA3 0.041 4.002 3.960 0.001 0.000 0.217 171 G C 1.756 176.924 174.900 0.446 0.000 1.168 171 G CA 1.737 47.168 45.100 0.551 0.000 0.771 171 G HN 1.048 nan 8.290 nan 0.000 0.551 172 L N 0.438 121.819 121.223 0.263 0.000 2.046 172 L HA 0.135 4.476 4.340 0.001 0.000 0.208 172 L C 2.579 179.393 176.870 -0.092 0.000 1.077 172 L CA 1.550 56.385 54.840 -0.007 0.000 0.747 172 L CB -0.634 41.186 42.059 -0.398 0.000 0.896 172 L HN 0.253 nan 8.230 nan 0.000 0.432 173 L N -1.354 119.769 121.223 -0.166 0.000 2.012 173 L HA -0.298 4.043 4.340 0.001 0.000 0.210 173 L C 2.505 179.234 176.870 -0.234 0.000 1.073 173 L CA 1.962 56.665 54.840 -0.229 0.000 0.748 173 L CB -0.367 41.486 42.059 -0.342 0.000 0.891 173 L HN 0.413 nan 8.230 nan 0.000 0.431 174 C N 0.047 119.161 119.300 -0.310 0.000 2.429 174 C HA -0.089 4.371 4.460 0.001 0.000 0.277 174 C C 2.791 177.658 174.990 -0.204 0.000 1.262 174 C CA 0.766 59.510 59.018 -0.457 0.000 1.733 174 C CB -1.819 25.209 27.740 -1.186 0.000 2.010 174 C HN 0.784 nan 8.230 nan 0.000 0.483 175 G N 0.068 108.872 108.800 0.006 0.000 2.432 175 G HA2 -0.118 3.843 3.960 0.001 0.000 0.219 175 G HA3 -0.118 3.843 3.960 0.001 0.000 0.219 175 G C 1.602 176.523 174.900 0.035 0.000 1.135 175 G CA 1.281 46.472 45.100 0.153 0.000 0.767 175 G HN 0.429 nan 8.290 nan 0.000 0.550 176 V N 0.946 120.834 119.914 -0.043 0.000 2.488 176 V HA -0.112 4.008 4.120 0.001 0.000 0.246 176 V C 3.061 179.073 176.094 -0.136 0.000 1.046 176 V CA 1.484 63.739 62.300 -0.076 0.000 1.053 176 V CB 0.213 31.976 31.823 -0.099 0.000 0.679 176 V HN 0.391 nan 8.190 nan 0.000 0.458 177 V N -1.005 118.774 119.914 -0.224 0.000 2.548 177 V HA -0.252 3.868 4.120 0.001 0.000 0.249 177 V C 2.191 178.182 176.094 -0.170 0.000 1.055 177 V CA 2.234 64.316 62.300 -0.362 0.000 1.065 177 V CB -0.642 30.926 31.823 -0.425 0.000 0.681 177 V HN 0.587 nan 8.190 nan 0.000 0.462 178 Q N 1.127 120.869 119.800 -0.096 0.000 2.046 178 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 178 Q C 2.216 178.202 176.000 -0.024 0.000 0.975 178 Q CA 2.254 58.040 55.803 -0.028 0.000 0.836 178 Q CB -0.698 28.056 28.738 0.026 0.000 0.896 178 Q HN 0.683 nan 8.270 nan 0.000 0.428 179 G N 0.898 109.680 108.800 -0.030 0.000 2.421 179 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 179 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 179 G C 1.301 176.166 174.900 -0.059 0.000 1.171 179 G CA 0.652 45.726 45.100 -0.044 0.000 0.775 179 G HN 0.300 nan 8.290 nan 0.000 0.543 180 L N 0.530 121.741 121.223 -0.019 0.000 2.081 180 L HA -0.032 4.309 4.340 0.001 0.000 0.212 180 L C 2.953 179.859 176.870 0.059 0.000 1.080 180 L CA 1.450 56.331 54.840 0.069 0.000 0.754 180 L CB -0.616 41.510 42.059 0.112 0.000 0.893 180 L HN 0.199 nan 8.230 nan 0.000 0.433 181 R N -0.339 120.177 120.500 0.027 0.000 2.057 181 R HA -0.108 4.232 4.340 0.001 0.000 0.229 181 R C 1.837 178.135 176.300 -0.004 0.000 1.136 181 R CA 1.358 57.481 56.100 0.038 0.000 0.952 181 R CB -0.346 29.976 30.300 0.036 0.000 0.848 181 R HN 0.545 nan 8.270 nan 0.000 0.430 182 E N 0.509 120.691 120.200 -0.030 0.000 2.516 182 E HA -0.063 4.287 4.350 0.001 0.000 0.199 182 E C 1.140 177.678 176.600 -0.103 0.000 1.069 182 E CA 0.577 56.948 56.400 -0.048 0.000 0.876 182 E CB 0.259 29.936 29.700 -0.039 0.000 0.843 182 E HN 0.129 nan 8.360 nan 0.000 0.530 183 V N 0.307 120.122 119.914 -0.165 0.000 3.661 183 V HA 0.203 4.324 4.120 0.001 0.000 0.271 183 V C 1.335 177.231 176.094 -0.330 0.000 1.315 183 V CA 0.770 62.870 62.300 -0.332 0.000 1.072 183 V CB 0.742 32.216 31.823 -0.581 0.000 0.830 183 V HN 0.550 nan 8.190 nan 0.000 0.443 184 G N -0.671 108.055 108.800 -0.123 0.000 2.131 184 G HA2 -0.222 3.738 3.960 0.001 0.000 0.223 184 G HA3 -0.222 3.738 3.960 0.001 0.000 0.223 184 G C -0.084 174.976 174.900 0.267 0.000 0.990 184 G CA 0.035 45.154 45.100 0.032 0.000 0.671 184 G HN 0.418 nan 8.290 nan 0.000 0.521 185 W N 1.888 123.214 121.300 0.044 0.000 2.616 185 W HA 0.385 5.046 4.660 0.001 0.000 0.419 185 W C 1.294 177.869 176.519 0.094 0.000 0.835 185 W CA -0.450 56.927 57.345 0.054 0.000 2.483 185 W CB -0.250 29.240 29.460 0.051 0.000 1.289 185 W HN 0.535 nan 8.180 nan 0.000 0.755 186 E N 0.334 120.700 120.200 0.277 0.000 2.515 186 E HA -0.160 4.191 4.350 0.001 0.000 0.201 186 E C 0.672 177.341 176.600 0.114 0.000 1.071 186 E CA 1.098 57.651 56.400 0.255 0.000 0.880 186 E CB -0.265 29.535 29.700 0.166 0.000 0.828 186 E HN 0.306 nan 8.360 nan 0.000 0.540 187 D N 0.659 121.110 120.400 0.085 0.000 2.369 187 D HA 0.005 4.645 4.640 0.001 0.000 0.211 187 D C 0.472 176.747 176.300 -0.043 0.000 1.077 187 D CA -0.328 53.651 54.000 -0.034 0.000 0.842 187 D CB -0.035 40.755 40.800 -0.017 0.000 0.947 187 D HN -0.069 nan 8.370 nan 0.000 0.509 188 V N 3.909 123.857 119.914 0.057 0.000 2.439 188 V HA 0.192 4.312 4.120 0.001 0.000 0.271 188 V C -1.860 174.310 176.094 0.126 0.000 1.040 188 V CA -1.129 61.206 62.300 0.059 0.000 1.002 188 V CB 0.745 32.619 31.823 0.085 0.000 1.000 188 V HN 0.130 nan 8.190 nan 0.000 0.477 189 P HA 0.293 nan 4.420 nan 0.000 0.272 189 P C -0.616 176.818 177.300 0.223 0.000 1.223 189 P CA -0.115 63.069 63.100 0.140 0.000 0.784 189 P CB 1.325 33.154 31.700 0.214 0.000 0.923 190 I N 2.396 123.133 120.570 0.277 0.000 2.441 190 I HA 0.379 4.549 4.170 0.001 0.000 0.295 190 I C 0.399 176.688 176.117 0.286 0.000 0.994 190 I CA -0.990 60.445 61.300 0.225 0.000 1.144 190 I CB 1.661 39.771 38.000 0.183 0.000 1.314 190 I HN 0.126 nan 8.210 nan 0.000 0.445 191 I N 5.688 126.369 120.570 0.185 0.000 2.371 191 I HA 0.362 4.532 4.170 0.001 0.000 0.282 191 I C 0.267 176.460 176.117 0.128 0.000 1.031 191 I CA -0.435 60.973 61.300 0.180 0.000 1.180 191 I CB 1.310 39.330 38.000 0.033 0.000 1.336 191 I HN 0.570 nan 8.210 nan 0.000 0.467 192 A N 8.509 131.453 122.820 0.206 0.000 2.354 192 A HA 0.688 5.009 4.320 0.001 0.000 0.281 192 A C -0.051 177.615 177.584 0.137 0.000 1.174 192 A CA -0.250 51.891 52.037 0.175 0.000 0.828 192 A CB 0.286 19.499 19.000 0.355 0.000 1.099 192 A HN 0.588 nan 8.150 nan 0.000 0.516 193 M N 2.641 122.273 119.600 0.054 0.000 2.436 193 M HA 0.481 4.962 4.480 0.001 0.000 0.331 193 M C -0.107 176.207 176.300 0.023 0.000 1.135 193 M CA -0.138 55.176 55.300 0.024 0.000 0.987 193 M CB 1.294 33.886 32.600 -0.014 0.000 1.687 193 M HN 0.892 nan 8.290 nan 0.000 0.445 194 E N 0.322 120.536 120.200 0.022 0.000 2.412 194 E HA 0.632 4.983 4.350 0.001 0.000 0.279 194 E C -1.146 175.473 176.600 0.032 0.000 0.984 194 E CA -0.959 55.460 56.400 0.032 0.000 0.788 194 E CB 1.355 31.095 29.700 0.065 0.000 1.277 194 E HN 0.581 nan 8.360 nan 0.000 0.455 195 T N -1.027 113.556 114.554 0.049 0.000 2.922 195 T HA 0.420 4.771 4.350 0.001 0.000 0.285 195 T C -0.205 174.572 174.700 0.128 0.000 1.005 195 T CA -0.752 61.394 62.100 0.078 0.000 1.061 195 T CB 0.606 69.516 68.868 0.071 0.000 1.007 195 T HN 0.419 nan 8.240 nan 0.000 0.502 196 F N 1.579 121.549 119.950 0.033 0.000 2.495 196 F HA 0.461 4.988 4.527 0.001 0.000 0.365 196 F C 1.332 177.240 175.800 0.181 0.000 1.090 196 F CA 1.011 59.045 58.000 0.055 0.000 1.235 196 F CB -0.097 38.852 39.000 -0.084 0.000 1.119 196 F HN 1.059 nan 8.300 nan 0.000 0.562 197 G N 3.409 112.027 108.800 -0.303 0.000 2.184 197 G HA2 -0.015 3.945 3.960 0.001 0.000 0.206 197 G HA3 -0.015 3.945 3.960 0.001 0.000 0.206 197 G C 0.159 174.974 174.900 -0.142 0.000 0.995 197 G CA -0.156 44.837 45.100 -0.179 0.000 0.651 197 G HN 1.678 nan 8.290 nan 0.000 0.511 198 A N 0.643 123.402 122.820 -0.100 0.000 2.515 198 A HA 0.531 4.851 4.320 0.001 0.000 0.253 198 A C 0.500 178.015 177.584 -0.116 0.000 0.863 198 A CA 0.572 52.535 52.037 -0.123 0.000 1.124 198 A CB -0.355 18.622 19.000 -0.037 0.000 1.214 198 A HN 1.107 nan 8.150 nan 0.000 0.470 199 H N 0.251 119.227 119.070 -0.157 0.000 2.672 199 H HA 0.237 4.793 4.556 0.001 0.000 0.262 199 H C 1.000 176.313 175.328 -0.025 0.000 1.577 199 H CA 0.471 56.473 56.048 -0.076 0.000 1.183 199 H CB -0.660 29.043 29.762 -0.098 0.000 1.546 199 H HN 0.352 nan 8.280 nan 0.000 0.502 200 S N 0.043 115.655 115.700 -0.147 0.000 2.423 200 S HA -0.181 4.290 4.470 0.001 0.000 0.231 200 S C 1.761 176.392 174.600 0.052 0.000 1.014 200 S CA 0.339 58.483 58.200 -0.093 0.000 0.965 200 S CB -0.716 62.433 63.200 -0.084 0.000 0.785 200 S HN 0.547 nan 8.310 nan 0.000 0.495 201 F N 1.647 121.553 119.950 -0.074 0.000 2.206 201 F HA -0.044 4.484 4.527 0.001 0.000 0.298 201 F C 2.598 178.352 175.800 -0.076 0.000 1.090 201 F CA 1.458 59.407 58.000 -0.087 0.000 1.323 201 F CB -0.147 38.802 39.000 -0.084 0.000 1.028 201 F HN 0.275 nan 8.300 nan 0.000 0.492 202 H N 0.224 119.193 119.070 -0.169 0.000 2.389 202 H HA -0.015 4.541 4.556 0.001 0.000 0.299 202 H C 2.155 177.373 175.328 -0.185 0.000 1.081 202 H CA 1.449 57.340 56.048 -0.261 0.000 1.345 202 H CB -0.339 29.391 29.762 -0.053 0.000 1.393 202 H HN 0.287 nan 8.280 nan 0.000 0.520 203 A N 0.632 123.447 122.820 -0.007 0.000 1.902 203 A HA -0.090 4.231 4.320 0.001 0.000 0.217 203 A C 2.596 180.099 177.584 -0.134 0.000 1.181 203 A CA 1.752 53.766 52.037 -0.039 0.000 0.623 203 A CB -1.302 17.699 19.000 0.001 0.000 0.818 203 A HN 0.566 nan 8.150 nan 0.000 0.443 204 A N -0.575 122.160 122.820 -0.142 0.000 1.865 204 A HA -0.045 4.275 4.320 0.001 0.000 0.217 204 A C 2.258 179.710 177.584 -0.220 0.000 1.191 204 A CA 1.916 53.880 52.037 -0.120 0.000 0.623 204 A CB -1.102 17.876 19.000 -0.038 0.000 0.826 204 A HN 0.410 nan 8.150 nan 0.000 0.444 205 V N 0.117 119.727 119.914 -0.506 0.000 2.287 205 V HA -0.252 3.868 4.120 0.001 0.000 0.248 205 V C 2.603 178.463 176.094 -0.391 0.000 1.053 205 V CA 2.513 64.394 62.300 -0.697 0.000 1.027 205 V CB -0.604 30.383 31.823 -1.394 0.000 0.646 205 V HN 0.586 nan 8.190 nan 0.000 0.447 206 K N 0.361 120.513 120.400 -0.414 0.000 2.147 206 K HA -0.155 4.166 4.320 0.001 0.000 0.205 206 K C 1.845 178.370 176.600 -0.126 0.000 1.049 206 K CA 1.566 57.687 56.287 -0.277 0.000 0.936 206 K CB -0.179 32.132 32.500 -0.316 0.000 0.722 206 K HN 0.576 nan 8.250 nan 0.000 0.446 207 E N -1.850 118.291 120.200 -0.099 0.000 2.481 207 E HA 0.142 4.492 4.350 0.001 0.000 0.198 207 E C 0.622 177.221 176.600 -0.002 0.000 1.027 207 E CA 0.358 56.735 56.400 -0.037 0.000 0.900 207 E CB 0.486 30.170 29.700 -0.027 0.000 0.993 207 E HN 0.469 nan 8.360 nan 0.000 0.482 208 G N 2.696 111.512 108.800 0.027 0.000 2.189 208 G HA2 -0.316 3.644 3.960 0.001 0.000 0.267 208 G HA3 -0.316 3.644 3.960 0.001 0.000 0.267 208 G C 0.283 175.229 174.900 0.077 0.000 0.975 208 G CA 1.213 46.370 45.100 0.094 0.000 0.644 208 G HN 0.253 nan 8.290 nan 0.000 0.537 209 K N 0.238 120.668 120.400 0.050 0.000 2.512 209 K HA 0.624 4.945 4.320 0.001 0.000 0.263 209 K C 0.212 176.840 176.600 0.047 0.000 0.966 209 K CA -1.129 55.190 56.287 0.053 0.000 0.851 209 K CB 1.285 33.803 32.500 0.030 0.000 1.395 209 K HN 0.797 nan 8.250 nan 0.000 0.440 210 L N 0.449 121.711 121.223 0.065 0.000 2.410 210 L HA 0.458 4.798 4.340 0.001 0.000 0.273 210 L C 0.359 177.252 176.870 0.037 0.000 1.144 210 L CA -0.929 53.947 54.840 0.060 0.000 0.863 210 L CB 0.567 42.679 42.059 0.089 0.000 1.140 210 L HN 0.476 nan 8.230 nan 0.000 0.463 211 V N 0.913 120.837 119.914 0.017 0.000 3.096 211 V HA 0.717 4.837 4.120 0.001 0.000 0.319 211 V C 0.130 176.222 176.094 -0.003 0.000 1.103 211 V CA -0.372 61.930 62.300 0.004 0.000 1.016 211 V CB 1.920 33.736 31.823 -0.011 0.000 1.090 211 V HN 0.842 nan 8.190 nan 0.000 0.449 212 T N 3.917 118.466 114.554 -0.008 0.000 2.786 212 T HA 0.568 4.919 4.350 0.001 0.000 0.283 212 T C -0.624 174.051 174.700 -0.042 0.000 0.992 212 T CA -0.240 61.851 62.100 -0.015 0.000 0.954 212 T CB 0.992 69.863 68.868 0.005 0.000 0.934 212 T HN 0.577 nan 8.240 nan 0.000 0.440 213 L N 7.071 128.247 121.223 -0.078 0.000 2.433 213 L HA 0.234 4.575 4.340 0.001 0.000 0.275 213 L C -0.770 176.063 176.870 -0.063 0.000 1.128 213 L CA -1.744 53.027 54.840 -0.114 0.000 0.875 213 L CB 0.438 42.379 42.059 -0.196 0.000 1.171 213 L HN 0.401 nan 8.230 nan 0.000 0.463 214 P HA -0.152 nan 4.420 nan 0.000 0.216 214 P C 0.005 177.294 177.300 -0.017 0.000 1.150 214 P CA 1.268 64.357 63.100 -0.018 0.000 0.837 214 P CB 0.520 32.216 31.700 -0.006 0.000 0.786 215 K N -0.773 119.609 120.400 -0.030 0.000 2.502 215 K HA 0.424 4.745 4.320 0.001 0.000 0.257 215 K C -0.829 175.743 176.600 -0.046 0.000 0.938 215 K CA -0.856 55.418 56.287 -0.022 0.000 0.819 215 K CB 2.079 34.577 32.500 -0.002 0.000 1.333 215 K HN -0.242 nan 8.250 nan 0.000 0.434 216 I N 2.926 123.476 120.570 -0.033 0.000 2.269 216 I HA 0.040 4.210 4.170 0.001 0.000 0.293 216 I C 1.214 177.321 176.117 -0.017 0.000 1.106 216 I CA 0.316 61.589 61.300 -0.045 0.000 1.248 216 I CB 0.492 38.476 38.000 -0.027 0.000 1.444 216 I HN 0.698 nan 8.210 nan 0.000 0.497 217 T N 3.046 117.589 114.554 -0.018 0.000 3.122 217 T HA 0.066 4.417 4.350 0.001 0.000 0.250 217 T C 0.852 175.583 174.700 0.052 0.000 1.067 217 T CA 0.030 62.146 62.100 0.027 0.000 0.966 217 T CB 0.062 68.962 68.868 0.054 0.000 1.002 217 T HN 0.506 nan 8.240 nan 0.000 0.542 218 S N -0.089 115.631 115.700 0.034 0.000 2.672 218 S HA 0.400 4.871 4.470 0.001 0.000 0.276 218 S C 1.622 176.248 174.600 0.044 0.000 1.207 218 S CA -0.335 57.899 58.200 0.057 0.000 1.002 218 S CB 1.379 64.608 63.200 0.049 0.000 0.998 218 S HN 0.309 nan 8.310 nan 0.000 0.542 219 V N 1.059 121.001 119.914 0.048 0.000 3.129 219 V HA 0.363 4.484 4.120 0.001 0.000 0.259 219 V C 1.223 177.337 176.094 0.033 0.000 1.116 219 V CA 0.982 63.305 62.300 0.038 0.000 1.127 219 V CB -1.275 30.570 31.823 0.037 0.000 0.742 219 V HN 0.842 nan 8.190 nan 0.000 0.474 220 A N 1.409 124.249 122.820 0.033 0.000 3.048 220 A HA 0.296 4.616 4.320 0.001 0.000 0.264 220 A C 1.566 179.164 177.584 0.024 0.000 1.796 220 A CA -0.327 51.727 52.037 0.028 0.000 1.445 220 A CB -0.461 18.555 19.000 0.027 0.000 1.074 220 A HN 0.351 nan 8.150 nan 0.000 0.621 221 K N 0.984 121.399 120.400 0.026 0.000 2.160 221 K HA -0.190 4.131 4.320 0.001 0.000 0.206 221 K C 1.862 178.479 176.600 0.028 0.000 1.047 221 K CA 1.497 57.799 56.287 0.025 0.000 0.930 221 K CB -0.568 31.949 32.500 0.028 0.000 0.720 221 K HN 0.668 nan 8.250 nan 0.000 0.450 222 A N 0.354 123.193 122.820 0.032 0.000 2.172 222 A HA -0.065 4.255 4.320 0.001 0.000 0.216 222 A C 1.730 179.335 177.584 0.035 0.000 1.154 222 A CA 0.885 52.946 52.037 0.041 0.000 0.701 222 A CB -0.136 18.893 19.000 0.049 0.000 0.789 222 A HN 0.107 nan 8.150 nan 0.000 0.465 223 L N -1.264 119.970 121.223 0.018 0.000 2.640 223 L HA 0.231 4.571 4.340 0.001 0.000 0.230 223 L C 1.787 178.643 176.870 -0.024 0.000 1.123 223 L CA 0.474 55.311 54.840 -0.006 0.000 0.900 223 L CB -0.282 41.775 42.059 -0.003 0.000 1.146 223 L HN 0.305 nan 8.230 nan 0.000 0.484 224 G N 0.340 109.136 108.800 -0.006 0.000 3.084 224 G HA2 0.200 4.160 3.960 0.001 0.000 0.254 224 G HA3 0.200 4.160 3.960 0.001 0.000 0.254 224 G C -0.167 174.729 174.900 -0.007 0.000 0.834 224 G CA 0.011 45.104 45.100 -0.011 0.000 1.999 224 G HN 0.045 nan 8.290 nan 0.000 0.611 225 V N 1.326 121.217 119.914 -0.038 0.000 2.311 225 V HA 0.077 4.198 4.120 0.001 0.000 0.275 225 V C 0.896 176.969 176.094 -0.036 0.000 1.022 225 V CA -0.744 61.544 62.300 -0.021 0.000 0.830 225 V CB 0.900 32.650 31.823 -0.122 0.000 1.012 225 V HN 0.484 nan 8.190 nan 0.000 0.452 226 N N 2.236 120.932 118.700 -0.006 0.000 2.322 226 N HA -0.125 4.615 4.740 0.001 0.000 0.189 226 N C 0.734 176.230 175.510 -0.024 0.000 1.012 226 N CA 1.474 54.507 53.050 -0.028 0.000 0.880 226 N CB 0.049 38.533 38.487 -0.005 0.000 0.967 226 N HN 0.723 nan 8.380 nan 0.000 0.439 227 T N -0.638 113.925 114.554 0.015 0.000 3.483 227 T HA 0.333 4.684 4.350 0.001 0.000 0.329 227 T C -0.483 174.257 174.700 0.066 0.000 1.014 227 T CA -0.986 61.135 62.100 0.035 0.000 1.056 227 T CB 0.168 69.071 68.868 0.058 0.000 1.090 227 T HN 0.017 nan 8.240 nan 0.000 0.460 228 V N 3.330 123.265 119.914 0.035 0.000 3.139 228 V HA 0.746 4.867 4.120 0.001 0.000 0.307 228 V C 1.233 177.427 176.094 0.166 0.000 1.095 228 V CA 0.191 62.496 62.300 0.009 0.000 1.160 228 V CB -0.092 31.741 31.823 0.017 0.000 1.003 228 V HN 1.125 nan 8.190 nan 0.000 0.489 229 G N 1.374 110.341 108.800 0.278 0.000 2.491 229 G HA2 0.440 4.401 3.960 0.001 0.000 0.242 229 G HA3 0.440 4.401 3.960 0.001 0.000 0.242 229 G C 0.987 176.028 174.900 0.235 0.000 1.266 229 G CA -0.126 45.234 45.100 0.433 0.000 0.844 229 G HN 1.602 nan 8.290 nan 0.000 0.571 230 A N 1.080 124.032 122.820 0.219 0.000 1.908 230 A HA -0.161 4.159 4.320 0.001 0.000 0.218 230 A C 2.271 179.937 177.584 0.136 0.000 1.181 230 A CA 2.240 54.378 52.037 0.168 0.000 0.627 230 A CB -0.491 18.603 19.000 0.157 0.000 0.818 230 A HN 0.649 nan 8.150 nan 0.000 0.445 231 Q N -0.368 119.499 119.800 0.112 0.000 2.124 231 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 231 Q C 1.993 177.925 176.000 -0.113 0.000 0.977 231 Q CA 2.385 58.163 55.803 -0.041 0.000 0.850 231 Q CB -0.793 27.772 28.738 -0.288 0.000 0.901 231 Q HN 0.615 nan 8.270 nan 0.000 0.429 232 T N 0.774 115.268 114.554 -0.100 0.000 2.674 232 T HA -0.161 4.189 4.350 0.001 0.000 0.265 232 T C 1.567 176.291 174.700 0.040 0.000 1.039 232 T CA 1.346 63.346 62.100 -0.167 0.000 1.150 232 T CB -0.482 68.239 68.868 -0.244 0.000 0.864 232 T HN 0.278 nan 8.240 nan 0.000 0.427 233 L N 1.546 122.877 121.223 0.181 0.000 2.046 233 L HA 0.007 4.347 4.340 0.001 0.000 0.208 233 L C 2.372 179.453 176.870 0.351 0.000 1.077 233 L CA 1.886 56.922 54.840 0.326 0.000 0.747 233 L CB -0.638 41.584 42.059 0.270 0.000 0.896 233 L HN 0.134 nan 8.230 nan 0.000 0.432 234 K N -0.912 119.643 120.400 0.258 0.000 2.044 234 K HA -0.224 4.097 4.320 0.001 0.000 0.210 234 K C 2.031 178.782 176.600 0.250 0.000 1.049 234 K CA 1.850 58.297 56.287 0.266 0.000 0.927 234 K CB -0.269 32.321 32.500 0.150 0.000 0.713 234 K HN 0.263 nan 8.250 nan 0.000 0.443 235 L N 0.849 122.154 121.223 0.137 0.000 2.187 235 L HA -0.116 4.225 4.340 0.001 0.000 0.213 235 L C 2.052 179.001 176.870 0.133 0.000 1.100 235 L CA 1.367 56.260 54.840 0.089 0.000 0.765 235 L CB -0.870 41.172 42.059 -0.028 0.000 0.904 235 L HN 0.259 nan 8.230 nan 0.000 0.437 236 F N -1.099 118.859 119.950 0.013 0.000 2.216 236 F HA -0.288 4.240 4.527 0.001 0.000 0.300 236 F C 1.841 177.465 175.800 -0.293 0.000 1.085 236 F CA 1.456 59.379 58.000 -0.129 0.000 1.326 236 F CB -0.119 38.725 39.000 -0.260 0.000 1.027 236 F HN 0.129 nan 8.300 nan 0.000 0.497 237 Y N -0.348 119.945 120.300 -0.012 0.000 2.482 237 Y HA 0.104 4.654 4.550 0.001 0.000 0.270 237 Y C 1.857 177.694 175.900 -0.104 0.000 1.152 237 Y CA 0.371 58.394 58.100 -0.129 0.000 1.292 237 Y CB -0.197 38.267 38.460 0.007 0.000 1.070 237 Y HN 0.142 nan 8.280 nan 0.000 0.528 238 E N -1.422 118.812 120.200 0.057 0.000 2.389 238 E HA 0.033 4.383 4.350 0.001 0.000 0.199 238 E C -0.169 176.455 176.600 0.039 0.000 0.978 238 E CA 0.123 56.555 56.400 0.053 0.000 0.912 238 E CB 0.434 30.185 29.700 0.085 0.000 0.907 238 E HN 0.312 nan 8.360 nan 0.000 0.494 239 H N 0.232 119.240 119.070 -0.102 0.000 2.768 239 H HA 0.226 4.782 4.556 0.001 0.000 0.371 239 H C -2.572 172.645 175.328 -0.184 0.000 1.151 239 H CA -2.468 53.521 56.048 -0.099 0.000 1.165 239 H CB 1.931 31.663 29.762 -0.051 0.000 1.722 239 H HN -0.239 nan 8.280 nan 0.000 0.543 240 P HA 0.121 nan 4.420 nan 0.000 0.267 240 P C -0.812 176.377 177.300 -0.185 0.000 1.328 240 P CA 0.559 63.422 63.100 -0.395 0.000 0.990 240 P CB -0.071 31.399 31.700 -0.384 0.000 1.168 241 I N 4.120 124.555 120.570 -0.227 0.000 2.436 241 I HA 0.336 4.507 4.170 0.001 0.000 0.289 241 I C 0.067 176.205 176.117 0.035 0.000 1.010 241 I CA -1.024 60.308 61.300 0.053 0.000 1.098 241 I CB 1.418 39.604 38.000 0.310 0.000 1.266 241 I HN 0.078 nan 8.210 nan 0.000 0.434 242 F N 3.827 123.898 119.950 0.202 0.000 2.410 242 F HA 0.272 4.800 4.527 0.001 0.000 0.349 242 F C 0.829 176.762 175.800 0.221 0.000 1.117 242 F CA -0.249 57.864 58.000 0.188 0.000 1.104 242 F CB 1.643 40.699 39.000 0.094 0.000 1.122 242 F HN 0.303 nan 8.300 nan 0.000 0.483 243 S N 3.281 119.189 115.700 0.347 0.000 2.423 243 S HA 0.426 4.896 4.470 0.001 0.000 0.317 243 S C -0.574 174.145 174.600 0.199 0.000 1.065 243 S CA -0.449 57.874 58.200 0.205 0.000 1.111 243 S CB 0.022 63.111 63.200 -0.185 0.000 0.968 243 S HN 0.578 nan 8.310 nan 0.000 0.474 244 E N 2.198 122.444 120.200 0.076 0.000 2.227 244 E HA 0.612 4.962 4.350 0.001 0.000 0.268 244 E C -1.262 175.206 176.600 -0.220 0.000 0.907 244 E CA -0.574 55.772 56.400 -0.091 0.000 0.786 244 E CB 2.019 31.710 29.700 -0.015 0.000 1.191 244 E HN 0.394 nan 8.360 nan 0.000 0.411 245 V N 4.177 123.892 119.914 -0.331 0.000 2.588 245 V HA 0.635 4.755 4.120 0.001 0.000 0.304 245 V C -1.123 174.911 176.094 -0.101 0.000 1.042 245 V CA -0.584 61.580 62.300 -0.227 0.000 0.877 245 V CB 1.354 32.978 31.823 -0.331 0.000 0.996 245 V HN 0.623 nan 8.190 nan 0.000 0.425 246 I N 4.770 125.322 120.570 -0.030 0.000 2.846 246 I HA 0.661 4.832 4.170 0.001 0.000 0.307 246 I C 0.360 176.499 176.117 0.037 0.000 1.053 246 I CA 0.173 61.470 61.300 -0.005 0.000 1.050 246 I CB 2.645 40.643 38.000 -0.003 0.000 1.239 246 I HN 0.854 nan 8.210 nan 0.000 0.439 247 S N 2.451 118.167 115.700 0.026 0.000 2.617 247 S HA 0.234 4.705 4.470 0.001 0.000 0.269 247 S C 0.547 175.177 174.600 0.050 0.000 1.292 247 S CA -0.388 57.840 58.200 0.046 0.000 1.010 247 S CB 0.859 64.061 63.200 0.003 0.000 0.944 247 S HN 0.578 nan 8.310 nan 0.000 0.536 248 D N 1.333 121.773 120.400 0.068 0.000 2.123 248 D HA -0.115 4.526 4.640 0.001 0.000 0.196 248 D C 1.978 178.296 176.300 0.031 0.000 0.992 248 D CA 1.623 55.656 54.000 0.054 0.000 0.833 248 D CB -0.370 40.468 40.800 0.063 0.000 0.954 248 D HN 0.653 nan 8.370 nan 0.000 0.455 249 Q N 0.636 120.449 119.800 0.021 0.000 2.061 249 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 249 Q C 2.061 178.063 176.000 0.003 0.000 0.984 249 Q CA 1.272 57.080 55.803 0.008 0.000 0.846 249 Q CB -0.223 28.514 28.738 -0.001 0.000 0.902 249 Q HN 0.439 nan 8.270 nan 0.000 0.421 250 E N -0.405 119.799 120.200 0.007 0.000 2.204 250 E HA -0.160 4.190 4.350 0.001 0.000 0.195 250 E C 1.745 178.356 176.600 0.018 0.000 0.990 250 E CA 0.869 57.276 56.400 0.010 0.000 0.821 250 E CB -0.115 29.594 29.700 0.015 0.000 0.750 250 E HN 0.400 nan 8.360 nan 0.000 0.477 251 A N 0.533 123.365 122.820 0.021 0.000 1.898 251 A HA -0.054 4.266 4.320 0.001 0.000 0.214 251 A C 2.387 179.980 177.584 0.014 0.000 1.183 251 A CA 0.614 52.664 52.037 0.023 0.000 0.622 251 A CB -0.229 18.785 19.000 0.024 0.000 0.824 251 A HN 0.105 nan 8.150 nan 0.000 0.444 252 V N -0.587 119.332 119.914 0.009 0.000 2.548 252 V HA -0.157 3.964 4.120 0.001 0.000 0.249 252 V C 2.640 178.724 176.094 -0.017 0.000 1.055 252 V CA 2.277 64.579 62.300 0.004 0.000 1.065 252 V CB -0.856 30.971 31.823 0.006 0.000 0.681 252 V HN 0.560 nan 8.190 nan 0.000 0.462 253 T N 0.127 114.662 114.554 -0.031 0.000 2.867 253 T HA -0.100 4.251 4.350 0.001 0.000 0.268 253 T C 2.007 176.620 174.700 -0.145 0.000 1.057 253 T CA 1.486 63.542 62.100 -0.073 0.000 1.136 253 T CB -0.203 68.627 68.868 -0.064 0.000 0.874 253 T HN 0.560 nan 8.240 nan 0.000 0.466 254 A N 0.996 123.759 122.820 -0.096 0.000 1.930 254 A HA 0.032 4.352 4.320 0.001 0.000 0.217 254 A C 2.201 179.770 177.584 -0.025 0.000 1.175 254 A CA 1.015 52.989 52.037 -0.104 0.000 0.627 254 A CB -0.630 18.449 19.000 0.132 0.000 0.815 254 A HN 0.544 nan 8.150 nan 0.000 0.443 255 I N -0.710 119.870 120.570 0.017 0.000 2.208 255 I HA -0.275 3.895 4.170 0.001 0.000 0.245 255 I C 2.571 178.725 176.117 0.062 0.000 1.097 255 I CA 1.873 63.216 61.300 0.071 0.000 1.363 255 I CB -0.367 37.660 38.000 0.046 0.000 1.051 255 I HN 0.488 nan 8.210 nan 0.000 0.413 256 E N 1.185 121.378 120.200 -0.013 0.000 2.051 256 E HA -0.229 4.122 4.350 0.001 0.000 0.192 256 E C 2.165 178.728 176.600 -0.061 0.000 0.991 256 E CA 1.262 57.642 56.400 -0.033 0.000 0.799 256 E CB 0.153 29.820 29.700 -0.054 0.000 0.748 256 E HN 0.381 nan 8.360 nan 0.000 0.449 257 K N -0.453 119.844 120.400 -0.170 0.000 2.103 257 K HA -0.116 4.204 4.320 0.001 0.000 0.204 257 K C 1.948 178.540 176.600 -0.012 0.000 1.052 257 K CA 0.927 57.070 56.287 -0.239 0.000 0.945 257 K CB -0.164 31.878 32.500 -0.763 0.000 0.722 257 K HN 0.106 nan 8.250 nan 0.000 0.443 258 F N 0.985 120.904 119.950 -0.052 0.000 2.163 258 F HA -0.141 4.387 4.527 0.001 0.000 0.297 258 F C 2.092 177.930 175.800 0.063 0.000 1.094 258 F CA 0.723 58.797 58.000 0.124 0.000 1.290 258 F CB -0.289 38.818 39.000 0.179 0.000 1.017 258 F HN -0.242 nan 8.300 nan 0.000 0.483 259 V N -0.138 119.824 119.914 0.080 0.000 2.490 259 V HA -0.242 3.878 4.120 0.001 0.000 0.250 259 V C 1.712 177.762 176.094 -0.075 0.000 1.061 259 V CA 2.524 64.816 62.300 -0.014 0.000 1.064 259 V CB -0.442 31.401 31.823 0.034 0.000 0.670 259 V HN 0.238 nan 8.190 nan 0.000 0.461 260 D N -0.432 119.935 120.400 -0.055 0.000 2.183 260 D HA -0.059 4.582 4.640 0.001 0.000 0.205 260 D C 1.837 178.091 176.300 -0.078 0.000 0.962 260 D CA 1.091 55.057 54.000 -0.055 0.000 0.849 260 D CB -0.146 40.633 40.800 -0.035 0.000 0.978 260 D HN 0.462 nan 8.370 nan 0.000 0.488 261 D N 0.330 120.675 120.400 -0.092 0.000 2.123 261 D HA -0.055 4.586 4.640 0.001 0.000 0.200 261 D C 1.068 177.242 176.300 -0.211 0.000 0.976 261 D CA 0.941 54.885 54.000 -0.094 0.000 0.831 261 D CB 0.212 41.030 40.800 0.030 0.000 0.974 261 D HN 0.151 nan 8.370 nan 0.000 0.469 262 E N -0.115 119.823 120.200 -0.436 0.000 2.758 262 E HA 0.101 4.451 4.350 0.001 0.000 0.215 262 E C -0.152 176.245 176.600 -0.337 0.000 0.985 262 E CA -0.197 55.933 56.400 -0.450 0.000 1.102 262 E CB 1.068 30.323 29.700 -0.743 0.000 1.042 262 E HN -0.076 nan 8.360 nan 0.000 0.480 263 K N 0.376 120.631 120.400 -0.241 0.000 3.130 263 K HA -0.161 4.160 4.320 0.001 0.000 0.282 263 K C -0.258 176.285 176.600 -0.095 0.000 1.145 263 K CA 0.542 56.750 56.287 -0.132 0.000 0.831 263 K CB -1.145 31.301 32.500 -0.089 0.000 1.226 263 K HN 0.201 nan 8.250 nan 0.000 0.478 264 I N 0.669 121.164 120.570 -0.124 0.000 2.433 264 I HA 0.272 4.442 4.170 0.001 0.000 0.292 264 I C -0.222 175.984 176.117 0.148 0.000 1.001 264 I CA -1.190 60.135 61.300 0.042 0.000 1.119 264 I CB 1.464 39.567 38.000 0.171 0.000 1.289 264 I HN -0.067 nan 8.210 nan 0.000 0.438 265 L N 8.762 130.057 121.223 0.121 0.000 2.259 265 L HA 0.473 4.813 4.340 0.001 0.000 0.288 265 L C -0.085 176.865 176.870 0.132 0.000 1.051 265 L CA -0.207 54.706 54.840 0.121 0.000 0.824 265 L CB 0.873 42.972 42.059 0.067 0.000 1.206 265 L HN 0.433 nan 8.230 nan 0.000 0.429 266 V N 2.226 122.235 119.914 0.159 0.000 3.093 266 V HA 0.762 4.882 4.120 0.001 0.000 0.320 266 V C -0.110 176.023 176.094 0.065 0.000 1.093 266 V CA -0.686 61.675 62.300 0.103 0.000 1.016 266 V CB 1.615 33.482 31.823 0.072 0.000 1.096 266 V HN 0.847 nan 8.190 nan 0.000 0.452 267 E N 1.634 121.861 120.200 0.045 0.000 2.292 267 E HA 0.486 4.837 4.350 0.001 0.000 0.258 267 E C -2.238 174.378 176.600 0.026 0.000 1.115 267 E CA -1.882 54.540 56.400 0.036 0.000 0.929 267 E CB 0.879 30.600 29.700 0.036 0.000 1.161 267 E HN 0.382 nan 8.360 nan 0.000 0.453 268 P HA -0.294 nan 4.420 nan 0.000 0.216 268 P C 1.204 178.513 177.300 0.016 0.000 1.157 268 P CA 2.602 65.715 63.100 0.022 0.000 0.880 268 P CB -0.098 31.618 31.700 0.026 0.000 0.791 269 A N -1.543 121.290 122.820 0.021 0.000 1.978 269 A HA -0.277 4.044 4.320 0.001 0.000 0.220 269 A C 2.444 180.027 177.584 -0.001 0.000 1.170 269 A CA 1.992 54.040 52.037 0.018 0.000 0.636 269 A CB -1.814 17.209 19.000 0.038 0.000 0.810 269 A HN 0.341 nan 8.150 nan 0.000 0.448 270 C N -1.204 118.092 119.300 -0.008 0.000 2.504 270 C HA 0.273 4.734 4.460 0.001 0.000 0.279 270 C C 2.825 177.766 174.990 -0.082 0.000 1.358 270 C CA 0.629 59.615 59.018 -0.052 0.000 1.747 270 C CB -1.388 26.322 27.740 -0.050 0.000 2.037 270 C HN 0.609 nan 8.230 nan 0.000 0.503 271 G N 0.203 108.979 108.800 -0.040 0.000 2.470 271 G HA2 0.019 3.980 3.960 0.001 0.000 0.220 271 G HA3 0.019 3.980 3.960 0.001 0.000 0.220 271 G C 1.852 176.747 174.900 -0.008 0.000 1.121 271 G CA 1.000 46.088 45.100 -0.020 0.000 0.766 271 G HN 0.676 nan 8.290 nan 0.000 0.553 272 A N 1.059 123.869 122.820 -0.016 0.000 1.898 272 A HA 0.359 4.680 4.320 0.001 0.000 0.216 272 A C 2.769 180.333 177.584 -0.033 0.000 1.181 272 A CA 1.995 54.025 52.037 -0.012 0.000 0.620 272 A CB -0.618 18.378 19.000 -0.007 0.000 0.819 272 A HN 0.645 nan 8.150 nan 0.000 0.442 273 A N -0.342 122.438 122.820 -0.065 0.000 1.929 273 A HA 0.075 4.396 4.320 0.001 0.000 0.216 273 A C 2.112 179.632 177.584 -0.107 0.000 1.176 273 A CA 1.248 53.231 52.037 -0.090 0.000 0.628 273 A CB -0.546 18.378 19.000 -0.126 0.000 0.816 273 A HN 0.442 nan 8.150 nan 0.000 0.444 274 L N -0.563 120.586 121.223 -0.122 0.000 2.131 274 L HA -0.184 4.157 4.340 0.001 0.000 0.210 274 L C 2.954 179.802 176.870 -0.037 0.000 1.092 274 L CA 0.897 55.655 54.840 -0.136 0.000 0.759 274 L CB -0.472 41.522 42.059 -0.110 0.000 0.903 274 L HN 0.423 nan 8.230 nan 0.000 0.435 275 A N 0.100 122.947 122.820 0.045 0.000 2.131 275 A HA -0.167 4.153 4.320 0.001 0.000 0.220 275 A C 2.498 180.086 177.584 0.007 0.000 1.158 275 A CA 1.476 53.562 52.037 0.082 0.000 0.665 275 A CB -0.567 18.464 19.000 0.052 0.000 0.795 275 A HN 0.419 nan 8.150 nan 0.000 0.460 276 A N -0.755 122.034 122.820 -0.051 0.000 2.019 276 A HA 0.051 4.372 4.320 0.001 0.000 0.219 276 A C 2.256 179.779 177.584 -0.100 0.000 1.164 276 A CA 1.944 53.934 52.037 -0.078 0.000 0.644 276 A CB -0.573 18.372 19.000 -0.092 0.000 0.805 276 A HN 1.073 nan 8.150 nan 0.000 0.449 277 V N -2.484 117.343 119.914 -0.145 0.000 2.690 277 V HA 0.006 4.127 4.120 0.001 0.000 0.240 277 V C 1.999 178.020 176.094 -0.121 0.000 1.078 277 V CA 0.913 63.102 62.300 -0.185 0.000 1.102 277 V CB -0.727 30.918 31.823 -0.297 0.000 0.800 277 V HN 0.576 nan 8.190 nan 0.000 0.479 278 Y N 1.099 121.392 120.300 -0.012 0.000 2.165 278 Y HA -0.145 4.406 4.550 0.001 0.000 0.286 278 Y C 2.729 178.621 175.900 -0.012 0.000 1.155 278 Y CA 1.813 59.913 58.100 -0.001 0.000 1.164 278 Y CB -0.089 38.377 38.460 0.009 0.000 0.978 278 Y HN 0.297 nan 8.280 nan 0.000 0.513 279 S N -1.100 114.680 115.700 0.133 0.000 2.593 279 S HA 0.142 4.613 4.470 0.001 0.000 0.217 279 S C 1.413 176.024 174.600 0.018 0.000 0.966 279 S CA 0.643 58.879 58.200 0.060 0.000 0.914 279 S CB -0.077 63.144 63.200 0.035 0.000 0.776 279 S HN 0.693 nan 8.310 nan 0.000 0.523 280 G N 1.078 109.881 108.800 0.004 0.000 2.176 280 G HA2 -0.270 3.690 3.960 0.001 0.000 0.252 280 G HA3 -0.270 3.690 3.960 0.001 0.000 0.252 280 G C 0.721 175.590 174.900 -0.051 0.000 1.024 280 G CA 0.373 45.457 45.100 -0.026 0.000 0.755 280 G HN 0.388 nan 8.290 nan 0.000 0.507 281 V N 0.440 120.317 119.914 -0.062 0.000 2.295 281 V HA -0.252 3.869 4.120 0.001 0.000 0.246 281 V C 3.105 179.121 176.094 -0.130 0.000 1.049 281 V CA 2.671 64.919 62.300 -0.086 0.000 1.024 281 V CB -0.778 30.994 31.823 -0.084 0.000 0.648 281 V HN 1.075 nan 8.190 nan 0.000 0.447 282 V N -2.102 117.728 119.914 -0.140 0.000 2.343 282 V HA -0.277 3.843 4.120 0.001 0.000 0.247 282 V C 2.281 178.285 176.094 -0.150 0.000 1.051 282 V CA 2.249 64.443 62.300 -0.176 0.000 1.036 282 V CB -1.704 30.024 31.823 -0.158 0.000 0.654 282 V HN 0.544 nan 8.190 nan 0.000 0.451 283 C N -0.159 119.076 119.300 -0.108 0.000 2.422 283 C HA -0.049 4.412 4.460 0.001 0.000 0.279 283 C C 2.960 177.902 174.990 -0.080 0.000 1.305 283 C CA 1.486 60.454 59.018 -0.084 0.000 1.757 283 C CB -1.455 26.249 27.740 -0.061 0.000 1.962 283 C HN 0.591 nan 8.230 nan 0.000 0.499 284 R N 0.554 121.004 120.500 -0.083 0.000 2.073 284 R HA -0.009 4.331 4.340 0.001 0.000 0.229 284 R C 2.077 178.326 176.300 -0.085 0.000 1.120 284 R CA 1.158 57.217 56.100 -0.069 0.000 0.967 284 R CB -0.339 29.925 30.300 -0.059 0.000 0.862 284 R HN 0.518 nan 8.270 nan 0.000 0.436 285 L N 0.390 121.526 121.223 -0.145 0.000 2.131 285 L HA -0.181 4.159 4.340 0.001 0.000 0.210 285 L C 2.513 179.304 176.870 -0.132 0.000 1.092 285 L CA 1.368 56.090 54.840 -0.197 0.000 0.759 285 L CB -0.358 41.428 42.059 -0.455 0.000 0.903 285 L HN 0.284 nan 8.230 nan 0.000 0.435 286 Q N -0.306 119.422 119.800 -0.119 0.000 2.049 286 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 286 Q C 2.484 178.454 176.000 -0.050 0.000 0.971 286 Q CA 1.384 57.139 55.803 -0.081 0.000 0.833 286 Q CB -0.173 28.516 28.738 -0.082 0.000 0.896 286 Q HN 0.527 nan 8.270 nan 0.000 0.434 287 A N 1.295 124.086 122.820 -0.048 0.000 1.972 287 A HA -0.218 4.103 4.320 0.001 0.000 0.219 287 A C 1.639 179.211 177.584 -0.020 0.000 1.169 287 A CA 1.459 53.477 52.037 -0.032 0.000 0.635 287 A CB -0.332 18.649 19.000 -0.031 0.000 0.810 287 A HN 0.324 nan 8.150 nan 0.000 0.446 288 E N -1.515 118.673 120.200 -0.019 0.000 2.482 288 E HA 0.284 4.635 4.350 0.001 0.000 0.196 288 E C 0.905 177.512 176.600 0.011 0.000 1.047 288 E CA 0.396 56.796 56.400 0.001 0.000 0.869 288 E CB -0.140 29.567 29.700 0.011 0.000 0.836 288 E HN 0.779 nan 8.360 nan 0.000 0.520 289 A N 0.982 123.803 122.820 0.002 0.000 2.952 289 A HA -0.279 4.042 4.320 0.001 0.000 0.252 289 A C 1.305 178.913 177.584 0.039 0.000 1.323 289 A CA 1.148 53.191 52.037 0.010 0.000 0.957 289 A CB -1.819 17.186 19.000 0.009 0.000 1.130 289 A HN 0.290 nan 8.150 nan 0.000 0.799 290 R N -1.185 119.356 120.500 0.069 0.000 2.246 290 R HA 0.341 4.682 4.340 0.001 0.000 0.199 290 R C 0.493 176.923 176.300 0.217 0.000 0.984 290 R CA 0.713 56.923 56.100 0.183 0.000 1.015 290 R CB 0.174 30.675 30.300 0.335 0.000 0.930 290 R HN 0.615 nan 8.270 nan 0.000 0.475 291 L N 2.273 123.526 121.223 0.049 0.000 2.365 291 L HA 0.215 4.556 4.340 0.001 0.000 0.273 291 L C -0.008 176.850 176.870 -0.021 0.000 1.000 291 L CA -0.943 53.895 54.840 -0.003 0.000 0.819 291 L CB 2.284 44.255 42.059 -0.146 0.000 1.284 291 L HN 0.075 nan 8.230 nan 0.000 0.418 292 Q N 1.415 121.205 119.800 -0.018 0.000 2.454 292 Q HA 0.324 4.665 4.340 0.001 0.000 0.247 292 Q C -1.125 174.848 176.000 -0.045 0.000 1.028 292 Q CA -0.281 55.505 55.803 -0.029 0.000 0.910 292 Q CB 0.606 29.326 28.738 -0.031 0.000 1.276 292 Q HN 0.465 nan 8.270 nan 0.000 0.489 293 T N 2.089 116.619 114.554 -0.040 0.000 3.011 293 T HA 0.407 4.758 4.350 0.001 0.000 0.303 293 T C -2.248 172.429 174.700 -0.038 0.000 0.997 293 T CA -1.095 60.978 62.100 -0.044 0.000 1.007 293 T CB 1.259 70.103 68.868 -0.039 0.000 1.017 293 T HN 0.658 nan 8.240 nan 0.000 0.443 294 P HA 0.470 nan 4.420 nan 0.000 0.274 294 P C -1.054 176.207 177.300 -0.065 0.000 1.231 294 P CA -0.730 62.339 63.100 -0.052 0.000 0.790 294 P CB 0.853 32.523 31.700 -0.048 0.000 0.951 295 L N 1.577 122.752 121.223 -0.081 0.000 2.322 295 L HA 0.593 4.933 4.340 0.001 0.000 0.279 295 L C 0.060 176.856 176.870 -0.124 0.000 1.036 295 L CA -0.762 54.018 54.840 -0.100 0.000 0.807 295 L CB 1.029 43.022 42.059 -0.110 0.000 1.226 295 L HN 0.653 nan 8.230 nan 0.000 0.433 296 A N 2.750 125.485 122.820 -0.141 0.000 2.386 296 A HA 0.449 4.769 4.320 0.001 0.000 0.248 296 A C 0.346 177.783 177.584 -0.245 0.000 1.082 296 A CA 0.160 52.092 52.037 -0.175 0.000 0.789 296 A CB -0.239 18.651 19.000 -0.182 0.000 1.025 296 A HN 1.030 nan 8.150 nan 0.000 0.490 297 S N 0.853 116.356 115.700 -0.327 0.000 2.784 297 S HA 0.198 4.669 4.470 0.001 0.000 0.322 297 S C -0.035 174.252 174.600 -0.521 0.000 1.234 297 S CA 0.165 58.032 58.200 -0.555 0.000 1.064 297 S CB -0.933 61.669 63.200 -0.997 0.000 0.787 297 S HN 1.518 nan 8.310 nan 0.000 0.506 298 L N 2.189 123.165 121.223 -0.413 0.000 2.343 298 L HA 0.857 5.197 4.340 0.001 0.000 0.275 298 L C -0.472 176.263 176.870 -0.224 0.000 1.056 298 L CA -1.006 53.672 54.840 -0.270 0.000 0.804 298 L CB 1.015 42.963 42.059 -0.186 0.000 1.203 298 L HN 0.419 nan 8.230 nan 0.000 0.440 299 V N 3.408 123.255 119.914 -0.111 0.000 2.370 299 V HA 0.453 4.573 4.120 0.001 0.000 0.283 299 V C -0.052 176.032 176.094 -0.016 0.000 1.023 299 V CA -0.568 61.730 62.300 -0.003 0.000 0.857 299 V CB 1.546 33.406 31.823 0.061 0.000 0.985 299 V HN 0.657 nan 8.190 nan 0.000 0.443 300 V N 6.574 126.484 119.914 -0.007 0.000 2.383 300 V HA 0.404 4.525 4.120 0.001 0.000 0.275 300 V C 0.213 176.277 176.094 -0.049 0.000 1.036 300 V CA -0.417 61.851 62.300 -0.052 0.000 0.889 300 V CB 1.544 33.319 31.823 -0.080 0.000 0.985 300 V HN 0.659 nan 8.190 nan 0.000 0.459 301 I N 5.359 125.875 120.570 -0.091 0.000 2.347 301 I HA 0.126 4.296 4.170 0.001 0.000 0.294 301 I C 0.069 176.104 176.117 -0.138 0.000 1.090 301 I CA -0.139 61.093 61.300 -0.114 0.000 1.314 301 I CB 1.186 39.068 38.000 -0.198 0.000 1.423 301 I HN 0.326 nan 8.210 nan 0.000 0.503 302 V N 7.000 126.866 119.914 -0.081 0.000 2.287 302 V HA -0.049 4.071 4.120 0.001 0.000 0.246 302 V C 1.328 177.405 176.094 -0.029 0.000 1.165 302 V CA -0.344 61.903 62.300 -0.089 0.000 1.088 302 V CB 0.011 31.826 31.823 -0.013 0.000 1.242 302 V HN 1.056 nan 8.190 nan 0.000 0.497 303 C N 1.987 121.253 119.300 -0.057 0.000 2.410 303 C HA 0.243 4.704 4.460 0.001 0.000 0.281 303 C C 1.885 176.986 174.990 0.185 0.000 1.318 303 C CA 0.245 59.323 59.018 0.100 0.000 1.776 303 C CB -1.610 26.155 27.740 0.043 0.000 1.942 303 C HN 1.200 nan 8.230 nan 0.000 0.508 304 G N 0.755 109.605 108.800 0.084 0.000 2.650 304 G HA2 0.357 4.318 3.960 0.001 0.000 0.264 304 G HA3 0.357 4.318 3.960 0.001 0.000 0.264 304 G C 0.474 175.417 174.900 0.072 0.000 1.263 304 G CA 0.696 45.846 45.100 0.083 0.000 0.960 304 G HN 2.783 nan 8.290 nan 0.000 0.548 305 G N -2.607 106.230 108.800 0.062 0.000 2.576 305 G HA2 0.413 4.374 3.960 0.001 0.000 0.686 305 G HA3 0.413 4.374 3.960 0.001 0.000 0.686 305 G C 0.356 175.275 174.900 0.031 0.000 1.242 305 G CA 0.597 45.723 45.100 0.044 0.000 0.819 305 G HN 1.868 nan 8.290 nan 0.000 0.655 306 S N 0.027 115.739 115.700 0.021 0.000 2.505 306 S HA 0.092 4.562 4.470 0.001 0.000 0.216 306 S C 1.155 175.768 174.600 0.022 0.000 1.018 306 S CA -0.098 58.112 58.200 0.018 0.000 0.911 306 S CB 0.145 63.350 63.200 0.009 0.000 0.818 306 S HN 0.629 nan 8.310 nan 0.000 0.497 307 N N 2.178 120.893 118.700 0.025 0.000 3.167 307 N HA 0.279 5.019 4.740 0.001 0.000 0.318 307 N C -0.697 174.830 175.510 0.028 0.000 1.268 307 N CA 0.325 53.391 53.050 0.026 0.000 1.197 307 N CB -0.274 38.229 38.487 0.028 0.000 1.464 307 N HN 0.342 nan 8.380 nan 0.000 0.555 308 I N -0.979 119.608 120.570 0.028 0.000 2.947 308 I HA 0.410 4.581 4.170 0.001 0.000 0.301 308 I C -1.302 174.831 176.117 0.027 0.000 1.453 308 I CA -0.387 60.931 61.300 0.029 0.000 0.984 308 I CB 1.914 39.936 38.000 0.037 0.000 1.333 308 I HN 0.129 nan 8.210 nan 0.000 0.475 309 S N 4.345 120.060 115.700 0.025 0.000 2.627 309 S HA 0.400 4.871 4.470 0.001 0.000 0.268 309 S C -0.191 174.421 174.600 0.019 0.000 1.130 309 S CA -0.745 57.468 58.200 0.021 0.000 0.819 309 S CB 0.614 63.825 63.200 0.018 0.000 1.100 309 S HN 0.598 nan 8.310 nan 0.000 0.465 310 L N 1.453 122.686 121.223 0.016 0.000 2.042 310 L HA 0.099 4.440 4.340 0.001 0.000 0.210 310 L C 3.007 179.884 176.870 0.012 0.000 1.076 310 L CA 2.787 57.635 54.840 0.013 0.000 0.749 310 L CB -1.700 40.365 42.059 0.010 0.000 0.893 310 L HN 0.995 nan 8.230 nan 0.000 0.432 311 A N -1.475 121.352 122.820 0.012 0.000 1.873 311 A HA -0.238 4.083 4.320 0.001 0.000 0.215 311 A C 2.196 179.788 177.584 0.013 0.000 1.186 311 A CA 1.488 53.532 52.037 0.011 0.000 0.616 311 A CB -0.480 18.527 19.000 0.011 0.000 0.823 311 A HN 0.523 nan 8.150 nan 0.000 0.442 312 Q N -0.700 119.109 119.800 0.015 0.000 2.135 312 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 312 Q C 2.110 178.120 176.000 0.017 0.000 0.981 312 Q CA 1.227 57.040 55.803 0.017 0.000 0.856 312 Q CB -0.304 28.446 28.738 0.020 0.000 0.902 312 Q HN 0.632 nan 8.270 nan 0.000 0.425 313 L N 0.744 121.977 121.223 0.017 0.000 2.046 313 L HA -0.225 4.116 4.340 0.001 0.000 0.208 313 L C 1.962 178.839 176.870 0.011 0.000 1.077 313 L CA 1.785 56.635 54.840 0.015 0.000 0.747 313 L CB -0.451 41.617 42.059 0.016 0.000 0.896 313 L HN 0.327 nan 8.230 nan 0.000 0.432 314 Q N -0.105 119.700 119.800 0.009 0.000 2.123 314 Q HA -0.059 4.282 4.340 0.001 0.000 0.199 314 Q C 2.280 178.285 176.000 0.008 0.000 0.966 314 Q CA 1.576 57.383 55.803 0.007 0.000 0.845 314 Q CB -0.442 28.299 28.738 0.006 0.000 0.907 314 Q HN 0.619 nan 8.270 nan 0.000 0.439 315 A N 0.635 123.461 122.820 0.011 0.000 1.933 315 A HA -0.160 4.161 4.320 0.001 0.000 0.218 315 A C 2.061 179.653 177.584 0.013 0.000 1.175 315 A CA 1.125 53.169 52.037 0.012 0.000 0.628 315 A CB -0.461 18.548 19.000 0.014 0.000 0.814 315 A HN 0.261 nan 8.150 nan 0.000 0.444 316 L N -0.148 121.084 121.223 0.014 0.000 2.056 316 L HA -0.106 4.235 4.340 0.001 0.000 0.207 316 L C 2.336 179.213 176.870 0.012 0.000 1.078 316 L CA 1.971 56.820 54.840 0.015 0.000 0.749 316 L CB -0.764 41.305 42.059 0.017 0.000 0.901 316 L HN 0.375 nan 8.230 nan 0.000 0.433 317 K N -1.056 119.349 120.400 0.008 0.000 2.097 317 K HA -0.071 4.250 4.320 0.001 0.000 0.205 317 K C 2.070 178.673 176.600 0.005 0.000 1.050 317 K CA 1.197 57.486 56.287 0.004 0.000 0.938 317 K CB -0.229 32.271 32.500 0.000 0.000 0.718 317 K HN 0.300 nan 8.250 nan 0.000 0.442 318 A N 1.436 124.260 122.820 0.006 0.000 1.898 318 A HA -0.222 4.098 4.320 0.001 0.000 0.216 318 A C 2.130 179.719 177.584 0.008 0.000 1.181 318 A CA 1.340 53.381 52.037 0.006 0.000 0.620 318 A CB -0.473 18.531 19.000 0.007 0.000 0.819 318 A HN 0.341 nan 8.150 nan 0.000 0.442 319 Q N -0.557 119.250 119.800 0.011 0.000 2.170 319 Q HA -0.026 4.314 4.340 0.001 0.000 0.203 319 Q C 1.234 177.243 176.000 0.015 0.000 0.976 319 Q CA 1.096 56.907 55.803 0.015 0.000 0.858 319 Q CB -0.116 28.633 28.738 0.018 0.000 0.907 319 Q HN 0.660 nan 8.270 nan 0.000 0.433 320 L N -0.674 120.557 121.223 0.013 0.000 2.653 320 L HA 0.288 4.628 4.340 0.001 0.000 0.231 320 L C 1.015 177.888 176.870 0.005 0.000 1.153 320 L CA 0.257 55.105 54.840 0.012 0.000 0.933 320 L CB 0.321 42.388 42.059 0.013 0.000 1.175 320 L HN 0.403 nan 8.230 nan 0.000 0.473 321 G N 0.972 109.774 108.800 0.004 0.000 2.203 321 G HA2 -0.305 3.656 3.960 0.001 0.000 0.263 321 G HA3 -0.305 3.656 3.960 0.001 0.000 0.263 321 G C 0.276 175.175 174.900 -0.002 0.000 1.012 321 G CA -0.009 45.092 45.100 0.001 0.000 0.749 321 G HN 0.282 nan 8.290 nan 0.000 0.512 322 L N 0.225 121.446 121.223 -0.002 0.000 2.410 322 L HA 0.243 4.584 4.340 0.001 0.000 0.273 322 L C 0.907 177.773 176.870 -0.007 0.000 1.144 322 L CA -0.129 54.708 54.840 -0.006 0.000 0.863 322 L CB 0.359 42.413 42.059 -0.007 0.000 1.140 322 L HN 0.332 nan 8.230 nan 0.000 0.463 323 N N 3.282 121.977 118.700 -0.009 0.000 2.780 323 N HA -0.157 4.583 4.740 0.001 0.000 0.247 323 N C -0.844 174.662 175.510 -0.006 0.000 1.076 323 N CA 0.808 53.853 53.050 -0.009 0.000 0.688 323 N CB -0.618 37.863 38.487 -0.009 0.000 0.957 323 N HN 0.714 nan 8.380 nan 0.000 0.551 324 E N 0.430 120.627 120.200 -0.006 0.000 2.428 324 E HA 0.215 4.566 4.350 0.001 0.000 0.307 324 E C -0.184 176.413 176.600 -0.005 0.000 0.902 324 E CA -0.588 55.809 56.400 -0.005 0.000 0.799 324 E CB 1.412 31.110 29.700 -0.003 0.000 1.351 324 E HN 0.116 nan 8.360 nan 0.000 0.392 325 L N 4.359 125.579 121.223 -0.005 0.000 2.601 325 L HA -0.036 4.305 4.340 0.001 0.000 0.277 325 L C 1.795 178.662 176.870 -0.005 0.000 1.219 325 L CA 0.279 55.115 54.840 -0.006 0.000 0.915 325 L CB 0.026 42.082 42.059 -0.005 0.000 1.160 325 L HN 0.681 nan 8.230 nan 0.000 0.494 326 L N 4.331 125.550 121.223 -0.006 0.000 1.925 326 L HA -0.229 4.112 4.340 0.001 0.000 0.232 326 L C 1.113 177.981 176.870 -0.005 0.000 1.089 326 L CA 1.648 56.484 54.840 -0.006 0.000 0.806 326 L CB -0.053 42.001 42.059 -0.008 0.000 0.899 326 L HN 0.778 nan 8.230 nan 0.000 0.435 327 K N 0.000 120.397 120.400 -0.005 0.000 2.780 327 K HA 0.000 4.321 4.320 0.001 0.000 0.191 327 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 327 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543