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 2zsu_1_D DATA FIRST_RESID 4 DATA SEQUENCE MEFIEWYPRG YGVAFKVKRK ILEEQSEYQK IEVYETEGFG KLLAIDGTVQ DATA SEQUENCE LVTEGEKSYH EPLVHPAMLA HPNPRRVLII GGGDGGAIRE VLKHEEVEEV DATA SEQUENCE IMVEIDKKVI EISAKYIGID GGILEKMLSD KHEKGKLIIG DGVKFIEENS DATA SEQUENCE GFDVIIVDST DXXXXXXMLF SEEFYKNAYR ALNDPGIYVT QAGSVYLFTD DATA SEQUENCE EFLTAYRKMR KVFDKVYYYS FPVIGYASPW AFLVGVKGSI DFMKVDAEKG DATA SEQUENCE KKLGLEYYDP DKHETLFQMP RYIVQML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.346 176.300 0.076 0.000 1.140 4 M CA 0.000 55.345 55.300 0.076 0.000 0.988 4 M CB 0.000 32.657 32.600 0.095 0.000 1.302 5 E N 2.958 123.193 120.200 0.057 0.000 2.312 5 E HA 0.603 4.959 4.350 0.010 0.000 0.267 5 E C -1.830 174.779 176.600 0.014 0.000 0.894 5 E CA -0.828 55.599 56.400 0.045 0.000 0.773 5 E CB 3.090 32.798 29.700 0.014 0.000 1.241 5 E HN 0.482 nan 8.360 nan 0.000 0.432 6 F N 2.463 122.323 119.950 -0.149 0.000 2.467 6 F HA 0.568 5.100 4.527 0.009 0.000 0.336 6 F C -1.319 174.366 175.800 -0.193 0.000 1.123 6 F CA -0.632 57.215 58.000 -0.255 0.000 0.964 6 F CB 0.653 39.365 39.000 -0.480 0.000 1.136 6 F HN 0.329 nan 8.300 nan 0.000 0.447 7 I N 5.429 125.518 120.570 -0.800 0.000 2.499 7 I HA 0.280 4.455 4.170 0.010 0.000 0.288 7 I C -1.014 174.564 176.117 -0.898 0.000 1.048 7 I CA -0.730 60.141 61.300 -0.715 0.000 1.062 7 I CB 2.155 39.727 38.000 -0.714 0.000 1.238 7 I HN 0.566 nan 8.210 nan 0.000 0.426 8 E N 5.838 125.686 120.200 -0.587 0.000 2.133 8 E HA 0.308 4.664 4.350 0.010 0.000 0.274 8 E C -1.691 174.678 176.600 -0.385 0.000 0.930 8 E CA -0.640 55.538 56.400 -0.370 0.000 0.770 8 E CB 1.080 30.760 29.700 -0.033 0.000 1.104 8 E HN 0.392 nan 8.360 nan 0.000 0.403 9 W N 3.585 124.827 121.300 -0.097 0.000 2.376 9 W HA 0.334 4.999 4.660 0.009 0.000 0.322 9 W C -0.487 176.035 176.519 0.005 0.000 1.160 9 W CA -0.394 56.956 57.345 0.008 0.000 1.218 9 W CB 0.702 30.141 29.460 -0.035 0.000 1.205 9 W HN 0.505 nan 8.180 nan 0.000 0.559 10 Y N 1.654 122.146 120.300 0.319 0.000 2.650 10 Y HA 0.477 5.033 4.550 0.010 0.000 0.331 10 Y C -1.721 174.329 175.900 0.249 0.000 1.082 10 Y CA -2.796 55.472 58.100 0.281 0.000 1.171 10 Y CB -0.110 38.497 38.460 0.244 0.000 1.326 10 Y HN 0.135 nan 8.280 nan 0.000 0.513 11 P HA 0.066 nan 4.420 nan 0.000 0.266 11 P C -0.471 176.949 177.300 0.199 0.000 1.186 11 P CA 0.732 63.972 63.100 0.234 0.000 0.767 11 P CB 0.338 32.160 31.700 0.203 0.000 0.820 12 R N 1.453 122.036 120.500 0.138 0.000 3.951 12 R HA -0.203 4.143 4.340 0.010 0.000 0.352 12 R C 1.030 177.415 176.300 0.143 0.000 1.178 12 R CA 0.644 56.809 56.100 0.108 0.000 0.949 12 R CB -2.629 27.717 30.300 0.077 0.000 1.452 12 R HN 0.964 nan 8.270 nan 0.000 0.540 13 G N -0.233 108.677 108.800 0.184 0.000 2.143 13 G HA2 -0.396 3.570 3.960 0.010 0.000 0.248 13 G HA3 -0.396 3.570 3.960 0.010 0.000 0.248 13 G C -0.144 175.008 174.900 0.419 0.000 0.991 13 G CA 0.531 45.755 45.100 0.207 0.000 0.689 13 G HN 0.488 nan 8.290 nan 0.000 0.522 14 Y N 1.126 121.607 120.300 0.302 0.000 2.309 14 Y HA 0.521 5.077 4.550 0.010 0.000 0.327 14 Y C 0.690 176.752 175.900 0.269 0.000 1.172 14 Y CA 0.062 58.292 58.100 0.217 0.000 1.280 14 Y CB 1.288 39.781 38.460 0.055 0.000 1.234 14 Y HN 0.408 nan 8.280 nan 0.000 0.512 15 G N 3.953 112.237 108.800 -0.861 0.000 2.591 15 G HA2 0.530 4.496 3.960 0.010 0.000 0.306 15 G HA3 0.530 4.496 3.960 0.010 0.000 0.306 15 G C -2.119 172.204 174.900 -0.962 0.000 1.334 15 G CA -0.747 43.775 45.100 -0.964 0.000 0.981 15 G HN 0.580 nan 8.290 nan 0.000 0.491 16 V N 1.708 121.275 119.914 -0.579 0.000 2.311 16 V HA 0.641 4.767 4.120 0.010 0.000 0.275 16 V C 0.500 176.321 176.094 -0.455 0.000 1.022 16 V CA -0.491 61.562 62.300 -0.413 0.000 0.830 16 V CB 0.715 32.501 31.823 -0.062 0.000 1.012 16 V HN 1.046 nan 8.190 nan 0.000 0.452 17 A N 5.491 127.966 122.820 -0.574 0.000 2.325 17 A HA 0.950 5.276 4.320 0.010 0.000 0.333 17 A C -1.171 176.039 177.584 -0.624 0.000 1.155 17 A CA -0.342 51.415 52.037 -0.465 0.000 0.814 17 A CB 0.892 19.669 19.000 -0.371 0.000 1.206 17 A HN 0.600 nan 8.150 nan 0.000 0.482 18 F N 1.415 121.321 119.950 -0.074 0.000 2.561 18 F HA 0.362 4.895 4.527 0.010 0.000 0.313 18 F C 0.277 176.078 175.800 0.002 0.000 1.126 18 F CA -0.737 57.235 58.000 -0.047 0.000 0.918 18 F CB 2.178 41.127 39.000 -0.086 0.000 1.199 18 F HN 0.357 nan 8.300 nan 0.000 0.444 19 K N 2.744 123.278 120.400 0.223 0.000 2.322 19 K HA 0.446 4.772 4.320 0.010 0.000 0.283 19 K C -0.629 176.071 176.600 0.165 0.000 1.042 19 K CA -0.230 56.149 56.287 0.153 0.000 0.958 19 K CB 1.571 34.151 32.500 0.132 0.000 0.984 19 K HN 0.365 nan 8.250 nan 0.000 0.473 20 V N 4.456 124.446 119.914 0.127 0.000 2.459 20 V HA 0.172 4.298 4.120 0.010 0.000 0.295 20 V C 1.338 177.505 176.094 0.121 0.000 1.029 20 V CA -0.585 61.791 62.300 0.128 0.000 0.874 20 V CB 1.716 33.621 31.823 0.137 0.000 0.985 20 V HN 0.703 nan 8.190 nan 0.000 0.438 21 K N 2.772 123.241 120.400 0.115 0.000 1.975 21 K HA 0.102 4.428 4.320 0.010 0.000 0.210 21 K C 0.866 177.526 176.600 0.099 0.000 1.041 21 K CA 1.097 57.440 56.287 0.093 0.000 0.942 21 K CB 0.212 32.759 32.500 0.079 0.000 0.729 21 K HN 0.515 nan 8.250 nan 0.000 0.439 22 R N 0.398 120.966 120.500 0.112 0.000 2.710 22 R HA 0.186 4.532 4.340 0.010 0.000 0.270 22 R C -1.753 174.619 176.300 0.119 0.000 1.021 22 R CA -0.667 55.496 56.100 0.105 0.000 0.889 22 R CB 1.744 32.083 30.300 0.065 0.000 1.243 22 R HN -0.131 nan 8.270 nan 0.000 0.464 23 K N 3.253 123.699 120.400 0.078 0.000 2.258 23 K HA 0.235 4.561 4.320 0.010 0.000 0.284 23 K C 0.498 177.027 176.600 -0.118 0.000 1.051 23 K CA -0.235 56.008 56.287 -0.073 0.000 0.923 23 K CB 0.805 33.227 32.500 -0.130 0.000 1.046 23 K HN 0.541 nan 8.250 nan 0.000 0.474 24 I N 3.852 124.318 120.570 -0.174 0.000 2.339 24 I HA -0.064 4.112 4.170 0.010 0.000 0.245 24 I C 0.310 176.307 176.117 -0.200 0.000 1.096 24 I CA 0.458 61.685 61.300 -0.120 0.000 1.408 24 I CB 0.038 38.003 38.000 -0.058 0.000 1.092 24 I HN 0.568 nan 8.210 nan 0.000 0.423 25 L N -2.169 118.864 121.223 -0.317 0.000 2.838 25 L HA 0.575 4.921 4.340 0.010 0.000 0.266 25 L C -1.061 175.620 176.870 -0.315 0.000 1.040 25 L CA -0.697 53.950 54.840 -0.323 0.000 0.906 25 L CB 1.760 43.539 42.059 -0.466 0.000 1.501 25 L HN -0.023 nan 8.230 nan 0.000 0.407 26 E N 0.445 120.507 120.200 -0.230 0.000 2.294 26 E HA 0.492 4.848 4.350 0.010 0.000 0.272 26 E C -1.806 174.719 176.600 -0.125 0.000 0.896 26 E CA -0.344 55.956 56.400 -0.167 0.000 0.802 26 E CB 1.722 31.349 29.700 -0.121 0.000 1.267 26 E HN 0.794 nan 8.360 nan 0.000 0.406 27 E N 3.158 123.294 120.200 -0.106 0.000 2.272 27 E HA 0.184 4.540 4.350 0.010 0.000 0.269 27 E C -1.403 175.172 176.600 -0.043 0.000 0.877 27 E CA -0.782 55.574 56.400 -0.075 0.000 0.755 27 E CB 1.730 31.380 29.700 -0.084 0.000 1.192 27 E HN 0.287 nan 8.360 nan 0.000 0.422 28 Q N 2.854 122.635 119.800 -0.031 0.000 2.465 28 Q HA 0.238 4.584 4.340 0.010 0.000 0.237 28 Q C -0.950 175.038 176.000 -0.019 0.000 1.051 28 Q CA -0.408 55.383 55.803 -0.020 0.000 0.874 28 Q CB 0.760 29.485 28.738 -0.020 0.000 1.207 28 Q HN 0.494 nan 8.270 nan 0.000 0.508 29 S N 2.152 117.849 115.700 -0.005 0.000 2.655 29 S HA 0.121 4.597 4.470 0.010 0.000 0.265 29 S C 0.860 175.430 174.600 -0.051 0.000 1.240 29 S CA 0.033 58.230 58.200 -0.006 0.000 0.986 29 S CB 0.573 63.801 63.200 0.048 0.000 0.985 29 S HN 0.729 nan 8.310 nan 0.000 0.562 30 E N -0.308 119.811 120.200 -0.134 0.000 2.401 30 E HA -0.176 4.180 4.350 0.010 0.000 0.199 30 E C 0.596 176.938 176.600 -0.430 0.000 1.023 30 E CA 1.276 57.489 56.400 -0.311 0.000 0.859 30 E CB -0.501 28.927 29.700 -0.454 0.000 0.780 30 E HN 0.806 nan 8.360 nan 0.000 0.523 31 Y N 0.754 121.050 120.300 -0.006 0.000 2.609 31 Y HA 0.175 4.730 4.550 0.008 0.000 0.281 31 Y C 1.284 177.180 175.900 -0.007 0.000 1.132 31 Y CA 0.099 58.196 58.100 -0.006 0.000 1.264 31 Y CB 0.628 39.084 38.460 -0.006 0.000 1.325 31 Y HN 0.047 nan 8.280 nan 0.000 0.514 32 Q N -0.762 119.124 119.800 0.143 0.000 2.685 32 Q HA 0.279 4.625 4.340 0.010 0.000 0.301 32 Q C -1.471 174.556 176.000 0.045 0.000 0.924 32 Q CA -1.144 54.706 55.803 0.079 0.000 0.755 32 Q CB 2.012 30.796 28.738 0.076 0.000 1.470 32 Q HN -0.088 nan 8.270 nan 0.000 0.434 33 K N 1.437 121.857 120.400 0.033 0.000 2.258 33 K HA 0.444 4.770 4.320 0.010 0.000 0.284 33 K C -0.867 175.744 176.600 0.018 0.000 1.051 33 K CA -0.291 56.008 56.287 0.020 0.000 0.923 33 K CB 0.433 32.948 32.500 0.026 0.000 1.046 33 K HN 0.524 nan 8.250 nan 0.000 0.474 34 I N 4.019 124.586 120.570 -0.005 0.000 2.378 34 I HA 0.251 4.427 4.170 0.010 0.000 0.291 34 I C -0.226 175.853 176.117 -0.063 0.000 0.992 34 I CA -0.531 60.756 61.300 -0.022 0.000 1.154 34 I CB 1.645 39.627 38.000 -0.029 0.000 1.315 34 I HN 0.517 nan 8.210 nan 0.000 0.448 35 E N 5.063 125.230 120.200 -0.055 0.000 2.312 35 E HA 0.697 5.053 4.350 0.010 0.000 0.267 35 E C -1.465 175.031 176.600 -0.172 0.000 0.894 35 E CA -0.876 55.439 56.400 -0.141 0.000 0.773 35 E CB 3.413 33.083 29.700 -0.049 0.000 1.241 35 E HN 0.222 nan 8.360 nan 0.000 0.432 36 V N 2.540 122.255 119.914 -0.331 0.000 2.569 36 V HA 0.387 4.513 4.120 0.010 0.000 0.301 36 V C -1.378 174.532 176.094 -0.307 0.000 1.044 36 V CA -0.844 61.325 62.300 -0.219 0.000 0.874 36 V CB 0.532 32.250 31.823 -0.174 0.000 1.002 36 V HN 0.584 nan 8.190 nan 0.000 0.424 37 Y N 1.522 121.745 120.300 -0.128 0.000 2.621 37 Y HA 0.721 5.276 4.550 0.009 0.000 0.334 37 Y C 0.204 176.062 175.900 -0.069 0.000 1.074 37 Y CA -1.263 56.785 58.100 -0.088 0.000 1.149 37 Y CB 1.543 39.937 38.460 -0.110 0.000 1.302 37 Y HN 0.597 nan 8.280 nan 0.000 0.501 38 E N 1.259 121.554 120.200 0.158 0.000 2.183 38 E HA 0.253 4.609 4.350 0.010 0.000 0.250 38 E C -0.732 175.927 176.600 0.097 0.000 0.901 38 E CA -0.619 55.836 56.400 0.092 0.000 0.741 38 E CB 0.221 29.967 29.700 0.077 0.000 1.182 38 E HN 0.620 nan 8.360 nan 0.000 0.425 39 T N 1.058 115.651 114.554 0.065 0.000 2.813 39 T HA 0.148 4.504 4.350 0.010 0.000 0.297 39 T C 1.067 175.841 174.700 0.123 0.000 1.036 39 T CA -0.509 61.646 62.100 0.092 0.000 1.044 39 T CB 0.882 69.789 68.868 0.064 0.000 0.993 39 T HN 0.329 nan 8.240 nan 0.000 0.535 40 E N 1.628 121.925 120.200 0.162 0.000 2.017 40 E HA -0.024 4.332 4.350 0.010 0.000 0.193 40 E C 1.950 178.612 176.600 0.105 0.000 0.997 40 E CA 1.701 58.179 56.400 0.129 0.000 0.804 40 E CB -0.715 29.068 29.700 0.138 0.000 0.757 40 E HN 0.929 nan 8.360 nan 0.000 0.448 41 G N -1.223 107.669 108.800 0.152 0.000 3.596 41 G HA2 0.164 4.130 3.960 0.010 0.000 0.274 41 G HA3 0.164 4.130 3.960 0.010 0.000 0.274 41 G C 0.234 174.988 174.900 -0.243 0.000 1.007 41 G CA -0.321 44.756 45.100 -0.039 0.000 0.825 41 G HN 0.018 nan 8.290 nan 0.000 0.508 42 F N 1.060 121.036 119.950 0.043 0.000 2.805 42 F HA 0.444 4.977 4.527 0.010 0.000 0.317 42 F C 1.511 177.278 175.800 -0.055 0.000 1.146 42 F CA -0.195 57.803 58.000 -0.003 0.000 1.265 42 F CB 0.787 39.749 39.000 -0.064 0.000 0.992 42 F HN 0.300 nan 8.300 nan 0.000 0.511 43 G N 1.164 110.011 108.800 0.078 0.000 2.552 43 G HA2 -0.297 3.669 3.960 0.010 0.000 0.265 43 G HA3 -0.297 3.669 3.960 0.010 0.000 0.265 43 G C -0.096 174.819 174.900 0.024 0.000 1.234 43 G CA -0.651 44.477 45.100 0.046 0.000 0.944 43 G HN 0.237 nan 8.290 nan 0.000 0.568 44 K N -0.198 120.210 120.400 0.014 0.000 2.249 44 K HA 0.563 4.889 4.320 0.010 0.000 0.280 44 K C 0.091 176.652 176.600 -0.065 0.000 1.033 44 K CA -0.367 55.918 56.287 -0.003 0.000 0.946 44 K CB 1.484 33.998 32.500 0.023 0.000 1.005 44 K HN 0.517 nan 8.250 nan 0.000 0.469 45 L N 4.624 125.784 121.223 -0.106 0.000 2.296 45 L HA 0.383 4.729 4.340 0.010 0.000 0.286 45 L C -1.422 175.358 176.870 -0.150 0.000 1.023 45 L CA -1.131 53.568 54.840 -0.235 0.000 0.812 45 L CB 0.922 42.710 42.059 -0.452 0.000 1.223 45 L HN 0.478 nan 8.230 nan 0.000 0.421 46 L N 5.860 126.985 121.223 -0.163 0.000 2.280 46 L HA 0.771 5.117 4.340 0.010 0.000 0.287 46 L C -0.481 176.307 176.870 -0.136 0.000 1.023 46 L CA -0.028 54.751 54.840 -0.103 0.000 0.819 46 L CB 1.168 43.194 42.059 -0.054 0.000 1.212 46 L HN 0.663 nan 8.230 nan 0.000 0.420 47 A N 6.140 128.915 122.820 -0.075 0.000 2.355 47 A HA 0.838 5.164 4.320 0.010 0.000 0.324 47 A C -0.841 176.761 177.584 0.030 0.000 1.117 47 A CA -0.521 51.505 52.037 -0.017 0.000 0.785 47 A CB 0.892 19.964 19.000 0.121 0.000 1.254 47 A HN 0.685 nan 8.150 nan 0.000 0.453 48 I N 1.756 122.344 120.570 0.029 0.000 2.439 48 I HA 0.255 4.431 4.170 0.010 0.000 0.283 48 I C -0.748 175.394 176.117 0.041 0.000 1.023 48 I CA -0.372 60.943 61.300 0.025 0.000 1.100 48 I CB 1.649 39.649 38.000 -0.001 0.000 1.238 48 I HN 0.714 nan 8.210 nan 0.000 0.445 49 D N 5.432 125.864 120.400 0.053 0.000 2.708 49 D HA -0.201 4.445 4.640 0.010 0.000 0.236 49 D C 1.176 177.511 176.300 0.059 0.000 1.146 49 D CA 1.747 55.776 54.000 0.049 0.000 0.662 49 D CB -0.831 39.986 40.800 0.027 0.000 1.059 49 D HN 1.141 nan 8.370 nan 0.000 0.428 50 G N -1.281 107.590 108.800 0.119 0.000 2.205 50 G HA2 -0.309 3.657 3.960 0.010 0.000 0.261 50 G HA3 -0.309 3.657 3.960 0.010 0.000 0.261 50 G C 0.477 175.468 174.900 0.151 0.000 0.980 50 G CA 1.048 46.227 45.100 0.132 0.000 0.632 50 G HN 1.077 nan 8.290 nan 0.000 0.533 51 T N -1.307 113.299 114.554 0.087 0.000 2.867 51 T HA 0.673 5.029 4.350 0.010 0.000 0.282 51 T C 0.215 174.907 174.700 -0.013 0.000 1.000 51 T CA -0.391 61.713 62.100 0.006 0.000 1.042 51 T CB 2.590 71.411 68.868 -0.078 0.000 0.973 51 T HN 0.737 nan 8.240 nan 0.000 0.465 52 V N 4.068 123.929 119.914 -0.088 0.000 2.521 52 V HA 0.105 4.231 4.120 0.010 0.000 0.286 52 V C 1.121 176.961 176.094 -0.423 0.000 1.034 52 V CA -0.124 62.026 62.300 -0.249 0.000 1.045 52 V CB 0.902 32.575 31.823 -0.252 0.000 0.974 52 V HN 0.907 nan 8.190 nan 0.000 0.480 53 Q N 3.626 123.250 119.800 -0.294 0.000 2.324 53 Q HA 0.316 4.662 4.340 0.010 0.000 0.207 53 Q C -0.057 175.844 176.000 -0.164 0.000 0.928 53 Q CA 0.603 56.266 55.803 -0.235 0.000 0.890 53 Q CB 0.652 29.333 28.738 -0.095 0.000 1.001 53 Q HN 0.809 nan 8.270 nan 0.000 0.517 54 L N -3.773 117.370 121.223 -0.133 0.000 3.002 54 L HA 0.505 4.851 4.340 0.010 0.000 0.267 54 L C -1.285 175.520 176.870 -0.107 0.000 0.997 54 L CA -1.270 53.552 54.840 -0.031 0.000 0.961 54 L CB 1.292 43.397 42.059 0.076 0.000 1.502 54 L HN -0.230 nan 8.230 nan 0.000 0.408 55 V N -2.018 117.849 119.914 -0.079 0.000 2.483 55 V HA 0.567 4.693 4.120 0.010 0.000 0.297 55 V C 1.231 177.332 176.094 0.012 0.000 1.027 55 V CA 0.319 62.547 62.300 -0.121 0.000 0.855 55 V CB 0.724 32.399 31.823 -0.246 0.000 0.995 55 V HN 1.204 nan 8.190 nan 0.000 0.424 56 T N 0.751 115.319 114.554 0.024 0.000 2.714 56 T HA -0.211 4.145 4.350 0.010 0.000 0.268 56 T C 0.615 175.372 174.700 0.095 0.000 1.036 56 T CA 1.847 63.985 62.100 0.064 0.000 1.148 56 T CB -0.538 68.360 68.868 0.050 0.000 0.856 56 T HN 0.819 nan 8.240 nan 0.000 0.462 57 E N 1.310 121.579 120.200 0.116 0.000 2.026 57 E HA 0.482 4.838 4.350 0.010 0.000 0.253 57 E C 0.811 177.556 176.600 0.242 0.000 1.056 57 E CA -0.050 56.439 56.400 0.148 0.000 0.927 57 E CB 0.351 30.103 29.700 0.086 0.000 1.172 57 E HN 0.638 nan 8.360 nan 0.000 0.445 58 G N 2.912 111.830 108.800 0.196 0.000 2.977 58 G HA2 -0.237 3.729 3.960 0.010 0.000 0.211 58 G HA3 -0.237 3.729 3.960 0.010 0.000 0.211 58 G C 0.978 175.862 174.900 -0.027 0.000 0.994 58 G CA 0.037 45.232 45.100 0.157 0.000 0.795 58 G HN 0.461 nan 8.290 nan 0.000 0.518 59 E N 1.912 122.131 120.200 0.031 0.000 2.219 59 E HA -0.075 4.281 4.350 0.010 0.000 0.198 59 E C 1.870 178.438 176.600 -0.054 0.000 0.998 59 E CA 1.619 58.023 56.400 0.007 0.000 0.818 59 E CB -0.362 29.433 29.700 0.158 0.000 0.741 59 E HN 0.501 nan 8.360 nan 0.000 0.477 60 K N 0.604 120.978 120.400 -0.044 0.000 2.280 60 K HA -0.077 4.249 4.320 0.010 0.000 0.202 60 K C 2.119 178.481 176.600 -0.398 0.000 1.047 60 K CA 1.273 57.522 56.287 -0.064 0.000 0.942 60 K CB -0.209 32.372 32.500 0.135 0.000 0.739 60 K HN 0.353 nan 8.250 nan 0.000 0.457 61 S N -0.246 114.966 115.700 -0.814 0.000 2.547 61 S HA -0.159 4.317 4.470 0.010 0.000 0.235 61 S C 1.660 176.131 174.600 -0.215 0.000 0.980 61 S CA 0.579 58.355 58.200 -0.707 0.000 0.941 61 S CB -0.208 62.648 63.200 -0.573 0.000 0.763 61 S HN 0.460 nan 8.310 nan 0.000 0.532 62 Y N 1.192 121.243 120.300 -0.416 0.000 2.506 62 Y HA 0.316 4.871 4.550 0.009 0.000 0.287 62 Y C 1.979 177.694 175.900 -0.307 0.000 1.147 62 Y CA 0.655 58.520 58.100 -0.392 0.000 1.241 62 Y CB -0.451 37.606 38.460 -0.672 0.000 1.279 62 Y HN 0.317 nan 8.280 nan 0.000 0.527 63 H N 0.095 118.993 119.070 -0.286 0.000 2.423 63 H HA -0.067 4.495 4.556 0.009 0.000 0.297 63 H C 1.813 176.933 175.328 -0.346 0.000 1.075 63 H CA 1.609 57.442 56.048 -0.358 0.000 1.342 63 H CB 0.230 29.916 29.762 -0.127 0.000 1.395 63 H HN 0.466 nan 8.280 nan 0.000 0.530 64 E N 0.408 120.516 120.200 -0.152 0.000 2.028 64 E HA -0.102 4.254 4.350 0.010 0.000 0.191 64 E C -0.564 175.849 176.600 -0.313 0.000 0.988 64 E CA 0.911 57.279 56.400 -0.052 0.000 0.799 64 E CB -0.697 29.079 29.700 0.127 0.000 0.755 64 E HN 0.497 nan 8.360 nan 0.000 0.447 65 P HA -0.128 nan 4.420 nan 0.000 0.223 65 P C 1.628 178.469 177.300 -0.765 0.000 1.151 65 P CA 0.865 63.453 63.100 -0.852 0.000 0.787 65 P CB 0.123 31.151 31.700 -1.120 0.000 0.788 66 L N -0.273 120.567 121.223 -0.638 0.000 2.072 66 L HA -0.061 4.285 4.340 0.010 0.000 0.205 66 L C 2.230 178.928 176.870 -0.287 0.000 1.079 66 L CA 1.791 56.403 54.840 -0.380 0.000 0.752 66 L CB -0.922 40.902 42.059 -0.393 0.000 0.906 66 L HN -0.227 nan 8.230 nan 0.000 0.436 67 V N -1.286 118.402 119.914 -0.378 0.000 2.521 67 V HA -0.084 4.042 4.120 0.010 0.000 0.239 67 V C 2.503 178.367 176.094 -0.382 0.000 1.053 67 V CA 1.009 63.076 62.300 -0.389 0.000 1.073 67 V CB -0.751 30.780 31.823 -0.488 0.000 0.746 67 V HN 0.444 nan 8.190 nan 0.000 0.476 68 H N 0.209 119.183 119.070 -0.160 0.000 2.353 68 H HA -0.041 4.521 4.556 0.011 0.000 0.300 68 H C -0.122 175.103 175.328 -0.172 0.000 1.090 68 H CA 1.689 57.698 56.048 -0.065 0.000 1.327 68 H CB -1.787 28.042 29.762 0.110 0.000 1.383 68 H HN 0.378 nan 8.280 nan 0.000 0.508 69 P HA -0.127 nan 4.420 nan 0.000 0.215 69 P C 1.629 178.961 177.300 0.054 0.000 1.157 69 P CA 2.060 64.963 63.100 -0.330 0.000 0.874 69 P CB -0.116 31.231 31.700 -0.589 0.000 0.790 70 A N -1.025 121.868 122.820 0.122 0.000 1.902 70 A HA -0.191 4.135 4.320 0.010 0.000 0.217 70 A C 2.138 179.763 177.584 0.067 0.000 1.181 70 A CA 1.881 54.018 52.037 0.167 0.000 0.623 70 A CB -1.427 17.592 19.000 0.031 0.000 0.818 70 A HN 0.038 nan 8.150 nan 0.000 0.443 71 M N -0.423 119.131 119.600 -0.077 0.000 2.117 71 M HA -0.040 4.446 4.480 0.010 0.000 0.262 71 M C 2.052 178.338 176.300 -0.025 0.000 1.065 71 M CA 1.281 56.455 55.300 -0.210 0.000 1.114 71 M CB -1.278 30.852 32.600 -0.783 0.000 1.361 71 M HN 0.383 nan 8.290 nan 0.000 0.408 72 L N -0.625 120.644 121.223 0.077 0.000 2.395 72 L HA -0.046 4.300 4.340 0.010 0.000 0.218 72 L C 2.454 179.346 176.870 0.037 0.000 1.130 72 L CA 0.481 55.388 54.840 0.111 0.000 0.826 72 L CB -0.695 41.438 42.059 0.124 0.000 0.941 72 L HN 0.220 nan 8.230 nan 0.000 0.451 73 A N -2.009 120.837 122.820 0.043 0.000 2.123 73 A HA -0.070 4.256 4.320 0.010 0.000 0.214 73 A C 1.039 178.678 177.584 0.091 0.000 1.152 73 A CA 0.228 52.288 52.037 0.038 0.000 0.728 73 A CB -0.375 18.712 19.000 0.145 0.000 0.814 73 A HN 0.290 nan 8.150 nan 0.000 0.464 74 H N 0.688 119.785 119.070 0.045 0.000 2.548 74 H HA 0.235 4.797 4.556 0.010 0.000 0.331 74 H C -1.770 173.581 175.328 0.038 0.000 1.093 74 H CA -1.668 54.408 56.048 0.048 0.000 1.367 74 H CB 1.631 31.416 29.762 0.038 0.000 1.455 74 H HN 0.067 nan 8.280 nan 0.000 0.519 75 P HA -0.077 nan 4.420 nan 0.000 0.225 75 P C -0.212 177.190 177.300 0.169 0.000 1.148 75 P CA 0.923 64.036 63.100 0.022 0.000 0.779 75 P CB 0.562 32.227 31.700 -0.058 0.000 0.780 76 N N -1.424 117.548 118.700 0.455 0.000 3.409 76 N HA 0.090 4.836 4.740 0.010 0.000 0.169 76 N C -3.036 172.579 175.510 0.175 0.000 1.443 76 N CA -0.865 52.353 53.050 0.281 0.000 0.933 76 N CB 0.089 38.688 38.487 0.186 0.000 1.669 76 N HN -0.156 nan 8.380 nan 0.000 0.640 77 P HA 0.199 nan 4.420 nan 0.000 0.249 77 P C 0.372 177.611 177.300 -0.102 0.000 1.737 77 P CA 0.021 62.954 63.100 -0.278 0.000 1.128 77 P CB 0.161 31.709 31.700 -0.253 0.000 1.942 78 R N 1.181 121.644 120.500 -0.061 0.000 2.080 78 R HA 0.065 4.411 4.340 0.010 0.000 0.222 78 R C 1.151 177.452 176.300 0.001 0.000 1.107 78 R CA 0.619 56.715 56.100 -0.006 0.000 0.980 78 R CB 0.164 30.472 30.300 0.014 0.000 0.879 78 R HN 0.231 nan 8.270 nan 0.000 0.439 79 R N 1.247 121.747 120.500 -0.000 0.000 2.337 79 R HA 0.303 4.649 4.340 0.010 0.000 0.319 79 R C -1.480 174.904 176.300 0.141 0.000 0.954 79 R CA -0.258 55.879 56.100 0.062 0.000 0.840 79 R CB 1.376 31.686 30.300 0.017 0.000 1.164 79 R HN -0.138 nan 8.270 nan 0.000 0.472 80 V N 5.381 125.377 119.914 0.137 0.000 2.581 80 V HA 0.487 4.613 4.120 0.010 0.000 0.303 80 V C -0.781 175.357 176.094 0.073 0.000 1.041 80 V CA -0.993 61.361 62.300 0.090 0.000 0.907 80 V CB 1.732 33.540 31.823 -0.025 0.000 0.994 80 V HN 0.597 nan 8.190 nan 0.000 0.442 81 L N 5.343 126.505 121.223 -0.102 0.000 2.346 81 L HA 0.718 5.064 4.340 0.010 0.000 0.276 81 L C -0.880 175.848 176.870 -0.237 0.000 1.006 81 L CA 0.017 54.650 54.840 -0.345 0.000 0.817 81 L CB 1.447 42.959 42.059 -0.912 0.000 1.272 81 L HN 0.572 nan 8.230 nan 0.000 0.421 82 I N 6.183 126.620 120.570 -0.221 0.000 2.447 82 I HA 0.399 4.575 4.170 0.010 0.000 0.287 82 I C -0.724 175.294 176.117 -0.166 0.000 1.023 82 I CA -0.390 60.811 61.300 -0.166 0.000 1.083 82 I CB 1.831 39.748 38.000 -0.138 0.000 1.245 82 I HN 0.511 nan 8.210 nan 0.000 0.434 83 I N 6.023 126.525 120.570 -0.114 0.000 2.321 83 I HA 0.554 4.730 4.170 0.010 0.000 0.291 83 I C 0.932 177.010 176.117 -0.065 0.000 0.998 83 I CA 0.235 61.480 61.300 -0.093 0.000 1.227 83 I CB 1.129 39.112 38.000 -0.028 0.000 1.368 83 I HN 0.895 nan 8.210 nan 0.000 0.466 84 G N 4.322 113.076 108.800 -0.076 0.000 2.488 84 G HA2 0.011 3.977 3.960 0.010 0.000 0.237 84 G HA3 0.011 3.977 3.960 0.010 0.000 0.237 84 G C 0.552 175.433 174.900 -0.031 0.000 1.209 84 G CA -0.075 45.000 45.100 -0.042 0.000 0.929 84 G HN 1.539 nan 8.290 nan 0.000 0.578 85 G N -0.947 107.865 108.800 0.019 0.000 2.246 85 G HA2 0.170 4.136 3.960 0.010 0.000 0.273 85 G HA3 0.170 4.136 3.960 0.010 0.000 0.273 85 G C 1.966 176.860 174.900 -0.009 0.000 1.055 85 G CA 1.189 46.302 45.100 0.022 0.000 0.851 85 G HN 2.384 nan 8.290 nan 0.000 0.500 86 G N 0.703 109.503 108.800 -0.001 0.000 2.462 86 G HA2 -0.077 3.889 3.960 0.010 0.000 0.220 86 G HA3 -0.077 3.889 3.960 0.010 0.000 0.220 86 G C 1.267 176.166 174.900 -0.001 0.000 1.121 86 G CA 1.588 46.683 45.100 -0.009 0.000 0.758 86 G HN 0.906 nan 8.290 nan 0.000 0.559 87 D N -1.311 119.099 120.400 0.017 0.000 2.348 87 D HA 0.230 4.876 4.640 0.010 0.000 0.216 87 D C 1.864 178.147 176.300 -0.028 0.000 0.970 87 D CA 1.028 55.039 54.000 0.018 0.000 0.889 87 D CB -0.331 40.510 40.800 0.068 0.000 0.912 87 D HN 0.455 nan 8.370 nan 0.000 0.524 88 G N -0.713 108.046 108.800 -0.068 0.000 2.179 88 G HA2 -0.289 3.677 3.960 0.010 0.000 0.260 88 G HA3 -0.289 3.677 3.960 0.010 0.000 0.260 88 G C 1.187 175.966 174.900 -0.202 0.000 0.977 88 G CA 0.334 45.370 45.100 -0.106 0.000 0.641 88 G HN 0.649 nan 8.290 nan 0.000 0.533 89 G N 0.674 109.237 108.800 -0.395 0.000 2.421 89 G HA2 0.214 4.180 3.960 0.010 0.000 0.216 89 G HA3 0.214 4.180 3.960 0.010 0.000 0.216 89 G C 2.018 176.550 174.900 -0.613 0.000 1.171 89 G CA 2.647 47.276 45.100 -0.786 0.000 0.775 89 G HN 1.565 nan 8.290 nan 0.000 0.543 90 A N 0.679 123.211 122.820 -0.480 0.000 1.877 90 A HA 0.011 4.337 4.320 0.010 0.000 0.216 90 A C 2.391 179.872 177.584 -0.171 0.000 1.186 90 A CA 1.453 53.356 52.037 -0.222 0.000 0.620 90 A CB -0.472 18.464 19.000 -0.107 0.000 0.822 90 A HN 0.401 nan 8.150 nan 0.000 0.443 91 I N -0.940 119.538 120.570 -0.153 0.000 2.361 91 I HA -0.238 3.938 4.170 0.010 0.000 0.251 91 I C 2.632 178.698 176.117 -0.086 0.000 1.133 91 I CA 1.540 62.767 61.300 -0.121 0.000 1.413 91 I CB -0.206 37.715 38.000 -0.132 0.000 1.073 91 I HN 0.428 nan 8.210 nan 0.000 0.424 92 R N 0.687 121.133 120.500 -0.089 0.000 2.080 92 R HA -0.209 4.137 4.340 0.010 0.000 0.236 92 R C 2.077 178.384 176.300 0.010 0.000 1.137 92 R CA 1.763 57.843 56.100 -0.033 0.000 0.943 92 R CB -0.209 30.065 30.300 -0.043 0.000 0.846 92 R HN 0.345 nan 8.270 nan 0.000 0.431 93 E N 0.254 120.444 120.200 -0.017 0.000 2.077 93 E HA -0.131 4.225 4.350 0.010 0.000 0.193 93 E C 2.124 178.787 176.600 0.105 0.000 0.989 93 E CA 1.089 57.514 56.400 0.043 0.000 0.800 93 E CB -0.287 29.325 29.700 -0.147 0.000 0.746 93 E HN 0.220 nan 8.360 nan 0.000 0.452 94 V N 1.570 121.484 119.914 0.001 0.000 2.343 94 V HA -0.214 3.912 4.120 0.010 0.000 0.247 94 V C 2.437 178.617 176.094 0.142 0.000 1.051 94 V CA 1.245 63.568 62.300 0.038 0.000 1.036 94 V CB -0.458 31.327 31.823 -0.063 0.000 0.654 94 V HN 0.221 nan 8.190 nan 0.000 0.451 95 L N -0.533 120.742 121.223 0.087 0.000 2.456 95 L HA -0.138 4.208 4.340 0.010 0.000 0.224 95 L C 2.326 179.264 176.870 0.113 0.000 1.148 95 L CA 1.163 56.058 54.840 0.092 0.000 0.825 95 L CB -0.525 41.575 42.059 0.068 0.000 0.937 95 L HN 0.338 nan 8.230 nan 0.000 0.450 96 K N -1.217 119.266 120.400 0.138 0.000 2.365 96 K HA -0.012 4.314 4.320 0.010 0.000 0.199 96 K C 0.322 176.900 176.600 -0.038 0.000 1.045 96 K CA 0.367 56.681 56.287 0.046 0.000 0.962 96 K CB 0.007 32.526 32.500 0.031 0.000 0.759 96 K HN 0.372 nan 8.250 nan 0.000 0.469 97 H N 1.608 120.722 119.070 0.073 0.000 2.800 97 H HA -0.001 4.562 4.556 0.011 0.000 0.291 97 H C 0.813 176.165 175.328 0.041 0.000 1.076 97 H CA 0.121 56.204 56.048 0.058 0.000 1.452 97 H CB 1.040 30.842 29.762 0.065 0.000 1.461 97 H HN 0.346 nan 8.280 nan 0.000 0.488 98 E N 2.252 122.507 120.200 0.092 0.000 2.268 98 E HA -0.172 4.184 4.350 0.010 0.000 0.195 98 E C 0.637 177.282 176.600 0.076 0.000 0.995 98 E CA 0.921 57.362 56.400 0.068 0.000 0.836 98 E CB 0.133 29.854 29.700 0.036 0.000 0.763 98 E HN 0.506 nan 8.360 nan 0.000 0.491 99 E N 1.349 121.607 120.200 0.096 0.000 2.110 99 E HA -0.054 4.302 4.350 0.010 0.000 0.193 99 E C 0.470 177.107 176.600 0.061 0.000 0.988 99 E CA 0.627 57.073 56.400 0.076 0.000 0.804 99 E CB -0.165 29.587 29.700 0.085 0.000 0.745 99 E HN 0.059 nan 8.360 nan 0.000 0.458 100 V N 2.350 122.305 119.914 0.069 0.000 2.625 100 V HA -0.154 3.972 4.120 0.010 0.000 0.305 100 V C 1.086 177.210 176.094 0.050 0.000 1.055 100 V CA 1.037 63.366 62.300 0.049 0.000 1.209 100 V CB 0.330 32.187 31.823 0.057 0.000 0.877 100 V HN 0.244 nan 8.190 nan 0.000 0.489 101 E N 2.747 122.971 120.200 0.040 0.000 2.399 101 E HA 0.203 4.559 4.350 0.010 0.000 0.205 101 E C 0.537 177.166 176.600 0.048 0.000 0.906 101 E CA 0.046 56.471 56.400 0.043 0.000 0.998 101 E CB 1.074 30.794 29.700 0.033 0.000 1.002 101 E HN 0.804 nan 8.360 nan 0.000 0.501 102 E N 0.887 121.114 120.200 0.045 0.000 2.335 102 E HA 0.347 4.703 4.350 0.010 0.000 0.280 102 E C -2.022 174.609 176.600 0.051 0.000 0.918 102 E CA -0.551 55.879 56.400 0.051 0.000 0.765 102 E CB 2.809 32.545 29.700 0.060 0.000 1.218 102 E HN -0.064 nan 8.360 nan 0.000 0.425 103 V N 6.280 126.206 119.914 0.021 0.000 2.569 103 V HA 0.510 4.636 4.120 0.010 0.000 0.301 103 V C -1.189 174.890 176.094 -0.026 0.000 1.044 103 V CA -0.472 61.825 62.300 -0.003 0.000 0.874 103 V CB 1.294 33.082 31.823 -0.058 0.000 1.002 103 V HN 0.675 nan 8.190 nan 0.000 0.424 104 I N 7.298 127.862 120.570 -0.009 0.000 2.331 104 I HA 0.456 4.632 4.170 0.010 0.000 0.292 104 I C 0.010 176.016 176.117 -0.184 0.000 0.998 104 I CA -0.265 60.990 61.300 -0.075 0.000 1.267 104 I CB 1.716 39.704 38.000 -0.020 0.000 1.386 104 I HN 0.598 nan 8.210 nan 0.000 0.476 105 M N 7.403 126.889 119.600 -0.190 0.000 2.114 105 M HA 0.428 4.914 4.480 0.010 0.000 0.332 105 M C -1.547 174.611 176.300 -0.237 0.000 1.014 105 M CA -0.621 54.561 55.300 -0.196 0.000 0.956 105 M CB 1.280 33.794 32.600 -0.144 0.000 1.551 105 M HN 0.275 nan 8.290 nan 0.000 0.427 106 V N 4.269 124.012 119.914 -0.284 0.000 2.311 106 V HA 0.416 4.542 4.120 0.010 0.000 0.275 106 V C -0.571 175.416 176.094 -0.178 0.000 1.022 106 V CA -0.479 61.647 62.300 -0.291 0.000 0.830 106 V CB 1.112 32.669 31.823 -0.443 0.000 1.012 106 V HN 0.790 nan 8.190 nan 0.000 0.452 107 E N 3.556 123.673 120.200 -0.138 0.000 2.248 107 E HA 0.466 4.822 4.350 0.010 0.000 0.267 107 E C 0.132 176.663 176.600 -0.116 0.000 0.877 107 E CA -0.610 55.723 56.400 -0.112 0.000 0.759 107 E CB 1.926 31.576 29.700 -0.082 0.000 1.182 107 E HN 0.380 nan 8.360 nan 0.000 0.418 108 I N 2.262 122.731 120.570 -0.169 0.000 2.480 108 I HA 0.112 4.288 4.170 0.010 0.000 0.251 108 I C 0.054 176.032 176.117 -0.232 0.000 1.124 108 I CA 0.832 61.980 61.300 -0.254 0.000 1.444 108 I CB 0.275 37.998 38.000 -0.463 0.000 1.098 108 I HN 0.531 nan 8.210 nan 0.000 0.428 109 D N 0.499 120.795 120.400 -0.175 0.000 2.443 109 D HA 0.082 4.728 4.640 0.010 0.000 0.221 109 D C 1.034 177.364 176.300 0.050 0.000 1.097 109 D CA -0.053 53.963 54.000 0.026 0.000 0.865 109 D CB 0.971 41.807 40.800 0.060 0.000 1.034 109 D HN 0.086 nan 8.370 nan 0.000 0.511 110 K N 2.914 123.362 120.400 0.080 0.000 2.147 110 K HA -0.113 4.213 4.320 0.010 0.000 0.205 110 K C 1.495 178.126 176.600 0.051 0.000 1.049 110 K CA 0.744 57.062 56.287 0.051 0.000 0.936 110 K CB 0.333 32.866 32.500 0.054 0.000 0.722 110 K HN 0.138 nan 8.250 nan 0.000 0.446 111 K N 0.479 120.920 120.400 0.067 0.000 2.063 111 K HA -0.112 4.214 4.320 0.010 0.000 0.208 111 K C 2.030 178.657 176.600 0.045 0.000 1.048 111 K CA 1.039 57.358 56.287 0.053 0.000 0.928 111 K CB -0.454 32.078 32.500 0.053 0.000 0.713 111 K HN 0.046 nan 8.250 nan 0.000 0.442 112 V N 1.867 121.806 119.914 0.042 0.000 2.332 112 V HA -0.245 3.881 4.120 0.010 0.000 0.248 112 V C 2.340 178.452 176.094 0.029 0.000 1.055 112 V CA 1.588 63.906 62.300 0.028 0.000 1.038 112 V CB -0.409 31.425 31.823 0.018 0.000 0.651 112 V HN 0.215 nan 8.190 nan 0.000 0.450 113 I N -0.236 120.349 120.570 0.024 0.000 2.202 113 I HA -0.210 3.966 4.170 0.010 0.000 0.242 113 I C 2.532 178.669 176.117 0.033 0.000 1.091 113 I CA 1.603 62.915 61.300 0.020 0.000 1.368 113 I CB -0.454 37.551 38.000 0.008 0.000 1.058 113 I HN 0.368 nan 8.210 nan 0.000 0.410 114 E N 1.018 121.243 120.200 0.042 0.000 2.072 114 E HA -0.166 4.190 4.350 0.010 0.000 0.191 114 E C 2.304 178.960 176.600 0.093 0.000 0.985 114 E CA 1.146 57.579 56.400 0.055 0.000 0.801 114 E CB -0.029 29.703 29.700 0.054 0.000 0.750 114 E HN 0.481 nan 8.360 nan 0.000 0.452 115 I N 0.824 121.455 120.570 0.102 0.000 2.315 115 I HA -0.238 3.938 4.170 0.010 0.000 0.248 115 I C 2.315 178.543 176.117 0.185 0.000 1.117 115 I CA 0.751 62.150 61.300 0.166 0.000 1.404 115 I CB -0.117 37.917 38.000 0.056 0.000 1.071 115 I HN 0.020 nan 8.210 nan 0.000 0.419 116 S N 0.719 116.477 115.700 0.097 0.000 2.355 116 S HA -0.110 4.366 4.470 0.010 0.000 0.222 116 S C 2.263 176.900 174.600 0.061 0.000 1.031 116 S CA 1.260 59.505 58.200 0.075 0.000 0.993 116 S CB -0.283 62.943 63.200 0.043 0.000 0.859 116 S HN 0.527 nan 8.310 nan 0.000 0.453 117 A N 1.198 124.044 122.820 0.044 0.000 1.978 117 A HA -0.137 4.189 4.320 0.010 0.000 0.220 117 A C 2.012 179.590 177.584 -0.009 0.000 1.170 117 A CA 1.809 53.857 52.037 0.017 0.000 0.636 117 A CB -0.326 18.683 19.000 0.014 0.000 0.810 117 A HN 0.467 nan 8.150 nan 0.000 0.448 118 K N -2.733 117.663 120.400 -0.007 0.000 2.276 118 K HA 0.075 4.401 4.320 0.010 0.000 0.198 118 K C 1.069 177.482 176.600 -0.312 0.000 1.052 118 K CA 0.577 56.766 56.287 -0.163 0.000 0.984 118 K CB 0.090 32.458 32.500 -0.220 0.000 0.836 118 K HN 0.499 nan 8.250 nan 0.000 0.490 119 Y N -0.444 119.850 120.300 -0.011 0.000 2.442 119 Y HA 0.177 4.733 4.550 0.010 0.000 0.250 119 Y C 1.570 177.462 175.900 -0.013 0.000 1.113 119 Y CA -0.301 57.790 58.100 -0.016 0.000 1.273 119 Y CB 0.673 39.117 38.460 -0.026 0.000 1.138 119 Y HN -0.009 nan 8.280 nan 0.000 0.522 120 I N -1.363 119.276 120.570 0.114 0.000 2.899 120 I HA 0.237 4.413 4.170 0.010 0.000 0.257 120 I C 1.486 177.627 176.117 0.040 0.000 1.115 120 I CA 1.229 62.571 61.300 0.070 0.000 1.451 120 I CB -1.068 36.968 38.000 0.061 0.000 1.251 120 I HN 0.154 nan 8.210 nan 0.000 0.456 121 G N 3.183 111.999 108.800 0.026 0.000 2.359 121 G HA2 -0.239 3.727 3.960 0.010 0.000 0.298 121 G HA3 -0.239 3.727 3.960 0.010 0.000 0.298 121 G C 0.799 175.710 174.900 0.019 0.000 1.030 121 G CA 0.768 45.875 45.100 0.011 0.000 1.149 121 G HN 0.643 nan 8.290 nan 0.000 0.512 122 I N -2.884 117.700 120.570 0.023 0.000 4.057 122 I HA 0.212 4.388 4.170 0.010 0.000 0.334 122 I C 1.555 177.676 176.117 0.007 0.000 1.308 122 I CA 0.585 61.900 61.300 0.026 0.000 1.125 122 I CB 0.130 38.156 38.000 0.043 0.000 1.034 122 I HN 0.151 nan 8.210 nan 0.000 0.401 123 D N 1.868 122.267 120.400 -0.001 0.000 2.355 123 D HA -0.021 4.625 4.640 0.010 0.000 0.218 123 D C 1.532 177.838 176.300 0.009 0.000 1.004 123 D CA 0.785 54.779 54.000 -0.011 0.000 0.880 123 D CB -0.025 40.767 40.800 -0.014 0.000 0.911 123 D HN 0.477 nan 8.370 nan 0.000 0.528 124 G N 0.688 109.497 108.800 0.014 0.000 2.273 124 G HA2 -0.121 3.845 3.960 0.010 0.000 0.280 124 G HA3 -0.121 3.845 3.960 0.010 0.000 0.280 124 G C 1.108 176.022 174.900 0.024 0.000 1.047 124 G CA 0.479 45.591 45.100 0.020 0.000 0.869 124 G HN 1.180 nan 8.290 nan 0.000 0.502 125 G N -1.620 107.192 108.800 0.021 0.000 2.179 125 G HA2 -0.325 3.641 3.960 0.010 0.000 0.260 125 G HA3 -0.325 3.641 3.960 0.010 0.000 0.260 125 G C 1.297 176.229 174.900 0.053 0.000 0.977 125 G CA 0.838 45.953 45.100 0.024 0.000 0.641 125 G HN 1.128 nan 8.290 nan 0.000 0.533 126 I N 0.267 120.879 120.570 0.071 0.000 2.193 126 I HA -0.038 4.138 4.170 0.010 0.000 0.240 126 I C 2.877 179.043 176.117 0.081 0.000 1.084 126 I CA 1.251 62.627 61.300 0.127 0.000 1.365 126 I CB -0.413 37.628 38.000 0.069 0.000 1.064 126 I HN 0.215 nan 8.210 nan 0.000 0.410 127 L N 0.302 121.543 121.223 0.029 0.000 2.043 127 L HA -0.238 4.108 4.340 0.010 0.000 0.212 127 L C 2.693 179.579 176.870 0.026 0.000 1.075 127 L CA 1.275 56.124 54.840 0.014 0.000 0.752 127 L CB -0.736 41.326 42.059 0.005 0.000 0.891 127 L HN 0.284 nan 8.230 nan 0.000 0.432 128 E N 0.737 120.953 120.200 0.028 0.000 2.085 128 E HA -0.203 4.153 4.350 0.010 0.000 0.194 128 E C 2.129 178.749 176.600 0.034 0.000 0.994 128 E CA 1.338 57.752 56.400 0.023 0.000 0.801 128 E CB -0.048 29.660 29.700 0.013 0.000 0.743 128 E HN 0.445 nan 8.360 nan 0.000 0.453 129 K N -0.478 119.956 120.400 0.057 0.000 2.365 129 K HA 0.047 4.373 4.320 0.010 0.000 0.199 129 K C 2.129 178.784 176.600 0.093 0.000 1.045 129 K CA 0.596 56.925 56.287 0.069 0.000 0.962 129 K CB 0.037 32.581 32.500 0.073 0.000 0.759 129 K HN 0.164 nan 8.250 nan 0.000 0.469 130 M N 0.187 119.835 119.600 0.080 0.000 2.357 130 M HA -0.004 4.482 4.480 0.010 0.000 0.266 130 M C 1.868 178.185 176.300 0.028 0.000 1.095 130 M CA 0.966 56.296 55.300 0.050 0.000 1.156 130 M CB -0.063 32.540 32.600 0.004 0.000 1.365 130 M HN 0.057 nan 8.290 nan 0.000 0.447 131 L N 0.244 121.482 121.223 0.024 0.000 2.353 131 L HA -0.135 4.211 4.340 0.010 0.000 0.220 131 L C 1.534 178.417 176.870 0.021 0.000 1.133 131 L CA 0.942 55.793 54.840 0.019 0.000 0.798 131 L CB -0.392 41.678 42.059 0.018 0.000 0.922 131 L HN 0.362 nan 8.230 nan 0.000 0.445 132 S N -3.641 112.075 115.700 0.026 0.000 2.809 132 S HA 0.168 4.644 4.470 0.010 0.000 0.248 132 S C 0.155 174.772 174.600 0.028 0.000 1.071 132 S CA -0.556 57.658 58.200 0.023 0.000 1.059 132 S CB 0.117 63.328 63.200 0.019 0.000 0.923 132 S HN 0.296 nan 8.310 nan 0.000 0.516 133 D N 1.742 122.163 120.400 0.035 0.000 2.792 133 D HA -0.126 4.520 4.640 0.010 0.000 0.231 133 D C 0.722 177.050 176.300 0.046 0.000 1.160 133 D CA 0.828 54.853 54.000 0.042 0.000 0.697 133 D CB -0.365 40.455 40.800 0.033 0.000 1.070 133 D HN 0.320 nan 8.370 nan 0.000 0.426 134 K N -0.353 120.078 120.400 0.051 0.000 2.358 134 K HA 0.042 4.368 4.320 0.010 0.000 0.197 134 K C 0.439 177.058 176.600 0.032 0.000 1.025 134 K CA -0.088 56.218 56.287 0.031 0.000 1.104 134 K CB 0.308 32.814 32.500 0.009 0.000 0.855 134 K HN 0.462 nan 8.250 nan 0.000 0.531 135 H N 1.446 120.518 119.070 0.003 0.000 2.646 135 H HA 0.073 4.635 4.556 0.011 0.000 0.325 135 H C 0.638 175.970 175.328 0.007 0.000 1.075 135 H CA 0.445 56.495 56.048 0.004 0.000 1.421 135 H CB 1.357 31.120 29.762 0.001 0.000 1.461 135 H HN 0.083 nan 8.280 nan 0.000 0.525 136 E N 3.228 123.465 120.200 0.061 0.000 2.208 136 E HA -0.086 4.270 4.350 0.010 0.000 0.193 136 E C 0.944 177.671 176.600 0.212 0.000 0.988 136 E CA 1.069 57.533 56.400 0.106 0.000 0.828 136 E CB 0.433 30.136 29.700 0.004 0.000 0.763 136 E HN 0.594 nan 8.360 nan 0.000 0.478 137 K N -1.102 119.565 120.400 0.445 0.000 2.325 137 K HA 0.195 4.521 4.320 0.010 0.000 0.203 137 K C 0.753 177.372 176.600 0.032 0.000 1.128 137 K CA 0.443 56.849 56.287 0.197 0.000 0.931 137 K CB 0.734 33.342 32.500 0.179 0.000 1.125 137 K HN -0.021 nan 8.250 nan 0.000 0.487 138 G N 1.769 110.440 108.800 -0.215 0.000 2.372 138 G HA2 0.325 4.291 3.960 0.010 0.000 0.283 138 G HA3 0.325 4.291 3.960 0.010 0.000 0.283 138 G C -0.959 173.881 174.900 -0.102 0.000 1.177 138 G CA -0.146 44.786 45.100 -0.280 0.000 0.842 138 G HN -0.066 nan 8.290 nan 0.000 0.503 139 K N 0.943 121.305 120.400 -0.063 0.000 2.426 139 K HA 0.422 4.748 4.320 0.010 0.000 0.254 139 K C -0.770 175.797 176.600 -0.054 0.000 0.936 139 K CA -0.703 55.571 56.287 -0.022 0.000 0.801 139 K CB 2.189 34.699 32.500 0.016 0.000 1.139 139 K HN 0.360 nan 8.250 nan 0.000 0.424 140 L N 4.372 125.569 121.223 -0.042 0.000 2.292 140 L HA 0.570 4.916 4.340 0.010 0.000 0.284 140 L C -1.122 175.716 176.870 -0.055 0.000 1.065 140 L CA -0.045 54.759 54.840 -0.060 0.000 0.806 140 L CB 0.377 42.412 42.059 -0.039 0.000 1.175 140 L HN 0.642 nan 8.230 nan 0.000 0.431 141 I N 6.335 126.848 120.570 -0.096 0.000 2.439 141 I HA 0.303 4.479 4.170 0.010 0.000 0.285 141 I C -0.687 175.382 176.117 -0.079 0.000 1.021 141 I CA -0.622 60.627 61.300 -0.084 0.000 1.091 141 I CB 1.757 39.662 38.000 -0.158 0.000 1.242 141 I HN 0.415 nan 8.210 nan 0.000 0.439 142 I N 5.785 126.338 120.570 -0.029 0.000 2.322 142 I HA 0.533 4.709 4.170 0.010 0.000 0.292 142 I C 0.758 176.870 176.117 -0.008 0.000 1.060 142 I CA 0.430 61.719 61.300 -0.019 0.000 1.309 142 I CB -0.028 37.982 38.000 0.017 0.000 1.415 142 I HN 0.803 nan 8.210 nan 0.000 0.492 143 G N 5.490 114.266 108.800 -0.039 0.000 2.340 143 G HA2 0.183 4.149 3.960 0.010 0.000 0.299 143 G HA3 0.183 4.149 3.960 0.010 0.000 0.299 143 G C -1.861 173.010 174.900 -0.048 0.000 1.291 143 G CA -0.641 44.450 45.100 -0.014 0.000 0.841 143 G HN 0.411 nan 8.290 nan 0.000 0.500 144 D N -0.609 119.787 120.400 -0.007 0.000 2.232 144 D HA 0.520 5.166 4.640 0.010 0.000 0.242 144 D C 1.481 177.801 176.300 0.034 0.000 1.093 144 D CA 0.538 54.523 54.000 -0.024 0.000 0.845 144 D CB 1.298 42.089 40.800 -0.016 0.000 1.124 144 D HN 0.578 nan 8.370 nan 0.000 0.467 145 G N 2.355 111.150 108.800 -0.010 0.000 2.432 145 G HA2 -0.196 3.770 3.960 0.010 0.000 0.219 145 G HA3 -0.196 3.770 3.960 0.010 0.000 0.219 145 G C 1.476 176.481 174.900 0.175 0.000 1.135 145 G CA 0.775 45.917 45.100 0.071 0.000 0.767 145 G HN 0.480 nan 8.290 nan 0.000 0.550 146 V N 0.957 120.885 119.914 0.023 0.000 2.287 146 V HA -0.166 3.960 4.120 0.010 0.000 0.248 146 V C 2.844 179.040 176.094 0.170 0.000 1.053 146 V CA 2.001 64.342 62.300 0.067 0.000 1.027 146 V CB -0.298 31.475 31.823 -0.082 0.000 0.646 146 V HN 0.218 nan 8.190 nan 0.000 0.447 147 K N -0.654 119.820 120.400 0.124 0.000 2.103 147 K HA -0.061 4.265 4.320 0.010 0.000 0.204 147 K C 2.021 178.707 176.600 0.143 0.000 1.052 147 K CA 1.244 57.600 56.287 0.115 0.000 0.945 147 K CB -0.725 31.829 32.500 0.090 0.000 0.722 147 K HN 0.484 nan 8.250 nan 0.000 0.443 148 F N 1.708 121.694 119.950 0.059 0.000 2.126 148 F HA -0.198 4.336 4.527 0.012 0.000 0.299 148 F C 2.051 177.907 175.800 0.093 0.000 1.096 148 F CA 0.947 58.986 58.000 0.066 0.000 1.255 148 F CB -0.198 38.828 39.000 0.044 0.000 0.997 148 F HN -0.116 nan 8.300 nan 0.000 0.479 149 I N 0.845 121.549 120.570 0.223 0.000 2.493 149 I HA -0.210 3.966 4.170 0.010 0.000 0.254 149 I C 2.064 178.195 176.117 0.025 0.000 1.160 149 I CA 1.369 62.752 61.300 0.138 0.000 1.445 149 I CB -0.665 37.485 38.000 0.251 0.000 1.086 149 I HN 0.238 nan 8.210 nan 0.000 0.433 150 E N -0.063 120.155 120.200 0.030 0.000 2.208 150 E HA -0.170 4.186 4.350 0.010 0.000 0.193 150 E C 1.325 177.896 176.600 -0.050 0.000 0.988 150 E CA 1.075 57.476 56.400 0.001 0.000 0.828 150 E CB -0.028 29.685 29.700 0.022 0.000 0.763 150 E HN 0.628 nan 8.360 nan 0.000 0.478 151 E N 0.048 120.181 120.200 -0.112 0.000 2.526 151 E HA 0.142 4.498 4.350 0.010 0.000 0.208 151 E C -0.020 176.454 176.600 -0.210 0.000 0.997 151 E CA -0.108 56.208 56.400 -0.141 0.000 0.961 151 E CB 0.513 30.138 29.700 -0.125 0.000 1.030 151 E HN 0.102 nan 8.360 nan 0.000 0.483 152 N N 1.134 119.666 118.700 -0.280 0.000 2.238 152 N HA 0.312 5.058 4.740 0.010 0.000 0.302 152 N C -0.792 174.743 175.510 0.040 0.000 1.072 152 N CA -0.166 52.745 53.050 -0.231 0.000 0.792 152 N CB 2.222 40.327 38.487 -0.637 0.000 1.425 152 N HN -0.033 nan 8.380 nan 0.000 0.478 153 S N -1.626 114.069 115.700 -0.008 0.000 2.705 153 S HA 0.801 5.277 4.470 0.010 0.000 0.280 153 S C 0.293 174.659 174.600 -0.389 0.000 1.174 153 S CA -0.283 57.904 58.200 -0.022 0.000 0.823 153 S CB 1.869 65.041 63.200 -0.047 0.000 1.162 153 S HN 0.834 nan 8.310 nan 0.000 0.487 154 G N -0.045 108.562 108.800 -0.322 0.000 2.288 154 G HA2 -0.053 3.913 3.960 0.010 0.000 0.205 154 G HA3 -0.053 3.913 3.960 0.010 0.000 0.205 154 G C -0.719 173.832 174.900 -0.581 0.000 1.071 154 G CA -0.527 44.329 45.100 -0.407 0.000 0.788 154 G HN 0.666 nan 8.290 nan 0.000 0.491 155 F N 0.347 120.310 119.950 0.022 0.000 2.482 155 F HA 0.485 5.016 4.527 0.007 0.000 0.331 155 F C 1.058 176.867 175.800 0.016 0.000 1.115 155 F CA -1.179 56.836 58.000 0.025 0.000 0.955 155 F CB 1.477 40.510 39.000 0.056 0.000 1.136 155 F HN -0.023 nan 8.300 nan 0.000 0.452 156 D N 1.298 121.767 120.400 0.115 0.000 2.149 156 D HA 0.011 4.657 4.640 0.010 0.000 0.201 156 D C 0.166 176.444 176.300 -0.038 0.000 0.972 156 D CA 1.407 55.395 54.000 -0.019 0.000 0.835 156 D CB 0.479 41.072 40.800 -0.344 0.000 0.966 156 D HN 0.094 nan 8.370 nan 0.000 0.476 157 V N 1.260 121.175 119.914 0.001 0.000 2.686 157 V HA 0.375 4.501 4.120 0.010 0.000 0.306 157 V C -0.396 175.714 176.094 0.028 0.000 1.065 157 V CA -0.712 61.589 62.300 0.002 0.000 0.894 157 V CB 2.844 34.603 31.823 -0.106 0.000 1.004 157 V HN -0.117 nan 8.190 nan 0.000 0.424 158 I N 5.243 125.826 120.570 0.023 0.000 2.418 158 I HA 0.538 4.714 4.170 0.010 0.000 0.287 158 I C -0.910 175.097 176.117 -0.184 0.000 1.008 158 I CA -0.372 60.900 61.300 -0.047 0.000 1.104 158 I CB 1.936 40.007 38.000 0.119 0.000 1.264 158 I HN 0.442 nan 8.210 nan 0.000 0.438 159 I N 6.896 127.353 120.570 -0.190 0.000 2.382 159 I HA 0.309 4.485 4.170 0.010 0.000 0.286 159 I C -0.560 175.454 176.117 -0.172 0.000 1.002 159 I CA -0.753 60.421 61.300 -0.210 0.000 1.135 159 I CB 1.957 39.865 38.000 -0.153 0.000 1.288 159 I HN 0.169 nan 8.210 nan 0.000 0.448 160 V N 5.143 124.933 119.914 -0.207 0.000 2.318 160 V HA 0.187 4.313 4.120 0.010 0.000 0.271 160 V C -0.302 175.801 176.094 0.015 0.000 1.030 160 V CA -0.245 62.003 62.300 -0.087 0.000 0.844 160 V CB 1.221 32.994 31.823 -0.083 0.000 1.015 160 V HN 0.658 nan 8.190 nan 0.000 0.460 161 D N 3.814 124.249 120.400 0.058 0.000 2.551 161 D HA 0.331 4.977 4.640 0.010 0.000 0.294 161 D C 0.525 176.925 176.300 0.167 0.000 1.201 161 D CA -0.060 54.047 54.000 0.178 0.000 0.941 161 D CB 0.702 41.609 40.800 0.178 0.000 0.995 161 D HN 0.567 nan 8.370 nan 0.000 0.502 162 S N 0.440 116.239 115.700 0.166 0.000 2.702 162 S HA 0.690 5.166 4.470 0.010 0.000 0.272 162 S C 0.582 175.274 174.600 0.153 0.000 1.068 162 S CA -0.386 57.887 58.200 0.122 0.000 0.964 162 S CB 0.460 63.705 63.200 0.075 0.000 1.307 162 S HN 0.288 nan 8.310 nan 0.000 0.567 163 T N -0.994 113.627 114.554 0.111 0.000 2.880 163 T HA 0.475 4.831 4.350 0.010 0.000 0.279 163 T C -0.281 174.482 174.700 0.105 0.000 0.990 163 T CA -0.771 61.380 62.100 0.085 0.000 0.938 163 T CB -0.096 68.784 68.868 0.019 0.000 1.206 163 T HN 0.542 nan 8.240 nan 0.000 0.573 172 L N -0.452 120.593 121.223 -0.297 0.000 2.552 172 L HA 0.031 4.377 4.340 0.010 0.000 0.227 172 L C 0.592 177.105 176.870 -0.594 0.000 1.146 172 L CA 0.946 55.304 54.840 -0.803 0.000 0.858 172 L CB -0.179 41.561 42.059 -0.532 0.000 0.969 172 L HN 0.123 nan 8.230 nan 0.000 0.451 173 F N -1.232 118.610 119.950 -0.179 0.000 2.791 173 F HA 0.155 4.687 4.527 0.008 0.000 0.308 173 F C 1.220 176.987 175.800 -0.054 0.000 1.138 173 F CA -0.683 57.294 58.000 -0.039 0.000 1.294 173 F CB 0.094 39.169 39.000 0.126 0.000 0.975 173 F HN -0.099 nan 8.300 nan 0.000 0.512 174 S N -1.219 114.459 115.700 -0.037 0.000 2.646 174 S HA 0.219 4.695 4.470 0.010 0.000 0.276 174 S C 1.250 175.879 174.600 0.048 0.000 1.222 174 S CA -0.605 57.628 58.200 0.054 0.000 1.014 174 S CB 1.782 65.009 63.200 0.046 0.000 0.991 174 S HN 0.399 nan 8.310 nan 0.000 0.533 175 E N 0.768 121.066 120.200 0.163 0.000 2.085 175 E HA -0.261 4.095 4.350 0.010 0.000 0.194 175 E C 1.751 178.414 176.600 0.105 0.000 0.994 175 E CA 1.536 58.053 56.400 0.194 0.000 0.801 175 E CB -0.195 29.578 29.700 0.121 0.000 0.743 175 E HN 0.896 nan 8.360 nan 0.000 0.453 176 E N -0.665 119.576 120.200 0.069 0.000 2.153 176 E HA -0.196 4.160 4.350 0.010 0.000 0.194 176 E C 1.845 178.474 176.600 0.049 0.000 0.988 176 E CA 0.934 57.363 56.400 0.048 0.000 0.811 176 E CB -0.193 29.537 29.700 0.051 0.000 0.746 176 E HN 0.301 nan 8.360 nan 0.000 0.466 177 F N 0.062 119.935 119.950 -0.128 0.000 2.206 177 F HA -0.160 4.367 4.527 0.001 0.000 0.298 177 F C 1.499 177.188 175.800 -0.185 0.000 1.090 177 F CA 1.177 59.067 58.000 -0.184 0.000 1.323 177 F CB -0.352 38.471 39.000 -0.294 0.000 1.028 177 F HN 0.046 nan 8.300 nan 0.000 0.492 178 Y N 0.985 121.194 120.300 -0.152 0.000 2.181 178 Y HA -0.152 4.407 4.550 0.014 0.000 0.288 178 Y C 2.448 178.118 175.900 -0.384 0.000 1.146 178 Y CA 1.486 59.411 58.100 -0.292 0.000 1.164 178 Y CB -1.005 37.416 38.460 -0.064 0.000 0.982 178 Y HN 0.018 nan 8.280 nan 0.000 0.515 179 K N -0.100 120.240 120.400 -0.100 0.000 2.063 179 K HA -0.188 4.138 4.320 0.010 0.000 0.208 179 K C 1.717 178.239 176.600 -0.129 0.000 1.048 179 K CA 1.557 57.768 56.287 -0.127 0.000 0.928 179 K CB -0.205 32.256 32.500 -0.065 0.000 0.713 179 K HN 0.309 nan 8.250 nan 0.000 0.442 180 N N 0.696 119.305 118.700 -0.152 0.000 2.216 180 N HA -0.100 4.646 4.740 0.010 0.000 0.183 180 N C 1.709 177.104 175.510 -0.191 0.000 1.017 180 N CA 1.196 54.163 53.050 -0.139 0.000 0.861 180 N CB -0.267 38.166 38.487 -0.091 0.000 0.986 180 N HN 0.172 nan 8.380 nan 0.000 0.428 181 A N 0.589 123.192 122.820 -0.362 0.000 1.877 181 A HA -0.183 4.143 4.320 0.010 0.000 0.216 181 A C 2.162 179.689 177.584 -0.095 0.000 1.186 181 A CA 1.076 52.944 52.037 -0.281 0.000 0.620 181 A CB -1.022 17.657 19.000 -0.535 0.000 0.822 181 A HN 0.370 nan 8.150 nan 0.000 0.443 182 Y N 1.825 121.883 120.300 -0.402 0.000 2.097 182 Y HA -0.312 4.242 4.550 0.007 0.000 0.282 182 Y C 2.460 178.246 175.900 -0.190 0.000 1.152 182 Y CA 2.637 60.455 58.100 -0.471 0.000 1.136 182 Y CB -0.383 37.519 38.460 -0.930 0.000 0.975 182 Y HN 0.431 nan 8.280 nan 0.000 0.498 183 R N 0.764 121.091 120.500 -0.288 0.000 2.235 183 R HA 0.088 4.434 4.340 0.010 0.000 0.213 183 R C 1.941 178.134 176.300 -0.179 0.000 1.059 183 R CA 1.250 57.173 56.100 -0.294 0.000 0.997 183 R CB -1.163 29.062 30.300 -0.126 0.000 0.884 183 R HN 0.250 nan 8.270 nan 0.000 0.462 184 A N 1.305 124.076 122.820 -0.081 0.000 2.066 184 A HA 0.176 4.502 4.320 0.010 0.000 0.218 184 A C 0.887 178.536 177.584 0.108 0.000 1.157 184 A CA 0.294 52.370 52.037 0.064 0.000 0.670 184 A CB -0.239 18.866 19.000 0.176 0.000 0.804 184 A HN 0.271 nan 8.150 nan 0.000 0.453 185 L N 1.287 122.524 121.223 0.023 0.000 2.426 185 L HA 0.109 4.455 4.340 0.010 0.000 0.271 185 L C 0.147 177.005 176.870 -0.019 0.000 1.169 185 L CA -0.708 54.169 54.840 0.063 0.000 0.836 185 L CB 0.216 42.318 42.059 0.072 0.000 1.112 185 L HN 0.272 nan 8.230 nan 0.000 0.465 186 N N 1.100 119.825 118.700 0.043 0.000 2.347 186 N HA 0.081 4.827 4.740 0.010 0.000 0.253 186 N C -0.672 174.855 175.510 0.029 0.000 1.274 186 N CA -0.258 52.801 53.050 0.015 0.000 0.941 186 N CB 0.537 39.052 38.487 0.047 0.000 1.200 186 N HN 0.461 nan 8.380 nan 0.000 0.514 187 D N 0.651 121.061 120.400 0.017 0.000 2.453 187 D HA 0.334 4.980 4.640 0.010 0.000 0.238 187 D C -2.312 174.008 176.300 0.032 0.000 1.088 187 D CA -1.394 52.618 54.000 0.021 0.000 0.854 187 D CB 0.736 41.534 40.800 -0.004 0.000 1.076 187 D HN 0.286 nan 8.370 nan 0.000 0.533 188 P HA 0.616 nan 4.420 nan 0.000 0.279 188 P C -0.313 177.083 177.300 0.161 0.000 1.252 188 P CA -0.525 62.595 63.100 0.033 0.000 0.811 188 P CB 1.840 33.491 31.700 -0.081 0.000 1.035 189 G N 0.223 109.144 108.800 0.201 0.000 2.704 189 G HA2 0.593 4.559 3.960 0.010 0.000 0.293 189 G HA3 0.593 4.559 3.960 0.010 0.000 0.293 189 G C -2.035 173.055 174.900 0.316 0.000 1.421 189 G CA -0.646 44.648 45.100 0.323 0.000 0.870 189 G HN 0.649 nan 8.290 nan 0.000 0.492 190 I N 0.320 121.082 120.570 0.320 0.000 2.619 190 I HA 0.687 4.863 4.170 0.010 0.000 0.292 190 I C -1.878 174.365 176.117 0.210 0.000 1.100 190 I CA -1.277 60.172 61.300 0.248 0.000 1.043 190 I CB 2.164 40.290 38.000 0.210 0.000 1.239 190 I HN 0.598 nan 8.210 nan 0.000 0.420 191 Y N 7.461 127.784 120.300 0.038 0.000 2.377 191 Y HA 0.739 5.296 4.550 0.011 0.000 0.339 191 Y C -1.654 174.193 175.900 -0.088 0.000 1.011 191 Y CA -0.611 57.487 58.100 -0.003 0.000 1.093 191 Y CB 1.714 40.191 38.460 0.029 0.000 1.201 191 Y HN 0.376 nan 8.280 nan 0.000 0.455 192 V N 5.913 125.492 119.914 -0.558 0.000 2.808 192 V HA 0.719 4.845 4.120 0.010 0.000 0.308 192 V C -1.463 174.363 176.094 -0.448 0.000 1.099 192 V CA -0.005 62.095 62.300 -0.334 0.000 0.920 192 V CB 2.157 33.910 31.823 -0.116 0.000 1.014 192 V HN 0.976 nan 8.190 nan 0.000 0.425 193 T N 4.271 118.738 114.554 -0.146 0.000 2.916 193 T HA 0.610 4.966 4.350 0.010 0.000 0.305 193 T C -0.958 173.839 174.700 0.162 0.000 1.119 193 T CA -0.472 61.612 62.100 -0.027 0.000 1.008 193 T CB 1.814 70.678 68.868 -0.006 0.000 1.129 193 T HN 1.138 nan 8.240 nan 0.000 0.480 194 Q N 2.394 122.315 119.800 0.203 0.000 2.340 194 Q HA 0.675 5.021 4.340 0.010 0.000 0.249 194 Q C 0.024 176.165 176.000 0.234 0.000 0.957 194 Q CA -0.173 55.676 55.803 0.077 0.000 0.882 194 Q CB 0.962 29.927 28.738 0.379 0.000 1.235 194 Q HN 0.632 nan 8.270 nan 0.000 0.439 195 A N 1.826 124.642 122.820 -0.005 0.000 2.616 195 A HA 0.673 4.999 4.320 0.010 0.000 0.294 195 A C 0.679 178.122 177.584 -0.234 0.000 1.091 195 A CA 0.030 52.145 52.037 0.130 0.000 0.971 195 A CB -0.658 18.557 19.000 0.359 0.000 1.222 195 A HN 1.511 nan 8.150 nan 0.000 0.521 196 G N -0.190 108.241 108.800 -0.616 0.000 2.828 196 G HA2 0.057 4.023 3.960 0.010 0.000 0.463 196 G HA3 0.057 4.023 3.960 0.010 0.000 0.463 196 G C 0.186 174.135 174.900 -1.586 0.000 1.394 196 G CA -0.142 44.320 45.100 -1.064 0.000 0.862 196 G HN 1.527 nan 8.290 nan 0.000 0.540 197 S N -0.632 114.353 115.700 -1.191 0.000 2.515 197 S HA 0.275 4.751 4.470 0.010 0.000 0.285 197 S C 2.054 176.327 174.600 -0.546 0.000 1.265 197 S CA 0.713 58.438 58.200 -0.793 0.000 1.079 197 S CB 0.842 63.666 63.200 -0.627 0.000 0.877 197 S HN 2.168 nan 8.310 nan 0.000 0.493 198 V N 5.186 124.773 119.914 -0.544 0.000 2.490 198 V HA -0.089 4.037 4.120 0.010 0.000 0.250 198 V C 1.451 177.293 176.094 -0.421 0.000 1.061 198 V CA 1.461 63.408 62.300 -0.589 0.000 1.064 198 V CB -1.296 30.089 31.823 -0.729 0.000 0.670 198 V HN 0.941 nan 8.190 nan 0.000 0.461 199 Y N 0.250 120.385 120.300 -0.275 0.000 2.397 199 Y HA 0.390 4.946 4.550 0.010 0.000 0.292 199 Y C 2.167 177.927 175.900 -0.234 0.000 1.115 199 Y CA 0.900 58.881 58.100 -0.197 0.000 1.208 199 Y CB -0.073 38.259 38.460 -0.213 0.000 1.046 199 Y HN 0.218 nan 8.280 nan 0.000 0.552 200 L N -2.441 118.624 121.223 -0.264 0.000 2.556 200 L HA 0.116 4.462 4.340 0.010 0.000 0.226 200 L C 0.001 176.604 176.870 -0.445 0.000 1.089 200 L CA 0.345 54.925 54.840 -0.433 0.000 0.864 200 L CB 0.116 41.765 42.059 -0.683 0.000 1.067 200 L HN -0.004 nan 8.230 nan 0.000 0.477 201 F N -0.937 118.978 119.950 -0.059 0.000 2.835 201 F HA 0.224 4.759 4.527 0.013 0.000 0.342 201 F C 1.750 177.519 175.800 -0.053 0.000 1.202 201 F CA -0.648 57.309 58.000 -0.071 0.000 1.240 201 F CB -0.874 38.035 39.000 -0.153 0.000 1.005 201 F HN -0.173 nan 8.300 nan 0.000 0.507 202 T N -1.033 113.578 114.554 0.095 0.000 2.635 202 T HA -0.223 4.133 4.350 0.010 0.000 0.267 202 T C 1.516 176.308 174.700 0.153 0.000 1.040 202 T CA 2.114 64.273 62.100 0.097 0.000 1.156 202 T CB -0.058 68.864 68.868 0.090 0.000 0.863 202 T HN 0.192 nan 8.240 nan 0.000 0.430 203 D N 1.270 121.745 120.400 0.125 0.000 2.144 203 D HA -0.119 4.527 4.640 0.010 0.000 0.199 203 D C 2.287 178.635 176.300 0.080 0.000 0.984 203 D CA 1.394 55.450 54.000 0.094 0.000 0.834 203 D CB -0.390 40.458 40.800 0.080 0.000 0.955 203 D HN 0.770 nan 8.370 nan 0.000 0.465 204 E N 0.160 120.410 120.200 0.082 0.000 2.106 204 E HA -0.196 4.160 4.350 0.010 0.000 0.192 204 E C 2.118 178.756 176.600 0.063 0.000 0.984 204 E CA 0.601 57.009 56.400 0.012 0.000 0.806 204 E CB -0.615 29.023 29.700 -0.104 0.000 0.750 204 E HN 0.276 nan 8.360 nan 0.000 0.458 205 F N 1.872 121.803 119.950 -0.031 0.000 2.113 205 F HA -0.027 4.506 4.527 0.011 0.000 0.297 205 F C 1.915 177.739 175.800 0.040 0.000 1.103 205 F CA 1.318 59.310 58.000 -0.013 0.000 1.248 205 F CB -0.182 38.761 39.000 -0.096 0.000 0.999 205 F HN -0.039 nan 8.300 nan 0.000 0.475 206 L N -0.377 120.756 121.223 -0.150 0.000 2.046 206 L HA -0.213 4.133 4.340 0.010 0.000 0.208 206 L C 2.387 179.208 176.870 -0.081 0.000 1.077 206 L CA 1.790 56.499 54.840 -0.217 0.000 0.747 206 L CB -1.238 40.793 42.059 -0.047 0.000 0.896 206 L HN 0.154 nan 8.230 nan 0.000 0.432 207 T N -0.102 114.446 114.554 -0.011 0.000 2.708 207 T HA -0.168 4.188 4.350 0.010 0.000 0.266 207 T C 2.017 176.754 174.700 0.061 0.000 1.037 207 T CA 1.385 63.506 62.100 0.036 0.000 1.146 207 T CB -0.227 68.673 68.868 0.054 0.000 0.865 207 T HN 0.444 nan 8.240 nan 0.000 0.435 208 A N 0.560 123.435 122.820 0.092 0.000 1.902 208 A HA -0.103 4.223 4.320 0.010 0.000 0.217 208 A C 2.083 179.648 177.584 -0.031 0.000 1.181 208 A CA 1.694 53.843 52.037 0.187 0.000 0.623 208 A CB -1.096 18.148 19.000 0.407 0.000 0.818 208 A HN 0.613 nan 8.150 nan 0.000 0.443 209 Y N 0.699 120.836 120.300 -0.272 0.000 2.128 209 Y HA -0.276 4.280 4.550 0.011 0.000 0.284 209 Y C 2.485 178.259 175.900 -0.209 0.000 1.154 209 Y CA 2.323 60.229 58.100 -0.323 0.000 1.149 209 Y CB -0.339 37.805 38.460 -0.527 0.000 0.976 209 Y HN 0.267 nan 8.280 nan 0.000 0.505 210 R N 0.250 120.701 120.500 -0.081 0.000 2.096 210 R HA -0.152 4.194 4.340 0.010 0.000 0.235 210 R C 2.274 178.477 176.300 -0.162 0.000 1.127 210 R CA 1.934 57.961 56.100 -0.122 0.000 0.968 210 R CB -0.222 30.082 30.300 0.006 0.000 0.861 210 R HN 0.352 nan 8.270 nan 0.000 0.440 211 K N 0.085 120.421 120.400 -0.107 0.000 2.057 211 K HA -0.048 4.278 4.320 0.010 0.000 0.206 211 K C 2.088 178.569 176.600 -0.198 0.000 1.050 211 K CA 1.335 57.583 56.287 -0.066 0.000 0.935 211 K CB -0.031 32.541 32.500 0.121 0.000 0.715 211 K HN 0.126 nan 8.250 nan 0.000 0.439 212 M N 0.419 119.777 119.600 -0.402 0.000 2.213 212 M HA -0.111 4.375 4.480 0.010 0.000 0.263 212 M C 1.861 178.016 176.300 -0.243 0.000 1.062 212 M CA 1.282 56.343 55.300 -0.397 0.000 1.105 212 M CB -0.028 32.224 32.600 -0.582 0.000 1.385 212 M HN 0.003 nan 8.290 nan 0.000 0.417 213 R N 0.429 120.699 120.500 -0.384 0.000 2.241 213 R HA -0.088 4.258 4.340 0.010 0.000 0.224 213 R C 1.495 177.658 176.300 -0.229 0.000 1.101 213 R CA 1.053 56.938 56.100 -0.359 0.000 0.995 213 R CB -0.282 29.726 30.300 -0.487 0.000 0.870 213 R HN 0.405 nan 8.270 nan 0.000 0.463 214 K N -0.533 119.748 120.400 -0.198 0.000 2.379 214 K HA 0.079 4.405 4.320 0.010 0.000 0.194 214 K C 1.655 178.126 176.600 -0.215 0.000 1.031 214 K CA 0.118 56.306 56.287 -0.166 0.000 1.037 214 K CB 0.680 33.108 32.500 -0.119 0.000 0.824 214 K HN -0.092 nan 8.250 nan 0.000 0.516 215 V N -0.199 119.556 119.914 -0.266 0.000 2.854 215 V HA 0.157 4.283 4.120 0.010 0.000 0.236 215 V C 0.508 176.111 176.094 -0.819 0.000 1.157 215 V CA 0.284 62.294 62.300 -0.484 0.000 1.187 215 V CB -0.033 31.498 31.823 -0.487 0.000 0.949 215 V HN -0.028 nan 8.190 nan 0.000 0.488 216 F N 1.511 121.152 119.950 -0.515 0.000 2.406 216 F HA 0.238 4.772 4.527 0.012 0.000 0.327 216 F C 1.586 177.185 175.800 -0.334 0.000 1.153 216 F CA -0.230 57.492 58.000 -0.464 0.000 1.218 216 F CB 0.170 39.060 39.000 -0.183 0.000 1.215 216 F HN 0.015 nan 8.300 nan 0.000 0.570 217 D N 0.533 120.952 120.400 0.031 0.000 2.117 217 D HA -0.089 4.557 4.640 0.010 0.000 0.197 217 D C 0.199 176.512 176.300 0.021 0.000 0.987 217 D CA 1.662 55.686 54.000 0.040 0.000 0.829 217 D CB 0.080 40.974 40.800 0.157 0.000 0.961 217 D HN 0.407 nan 8.370 nan 0.000 0.460 218 K N -0.120 120.319 120.400 0.065 0.000 2.464 218 K HA 0.560 4.886 4.320 0.010 0.000 0.253 218 K C -1.276 175.231 176.600 -0.154 0.000 0.933 218 K CA -0.638 55.596 56.287 -0.088 0.000 0.801 218 K CB 3.659 36.129 32.500 -0.050 0.000 1.271 218 K HN -0.281 nan 8.250 nan 0.000 0.430 219 V N 3.260 122.962 119.914 -0.353 0.000 2.531 219 V HA 0.448 4.574 4.120 0.010 0.000 0.301 219 V C -1.409 174.533 176.094 -0.253 0.000 1.034 219 V CA -0.837 61.302 62.300 -0.269 0.000 0.865 219 V CB 0.879 32.511 31.823 -0.319 0.000 0.995 219 V HN 0.625 nan 8.190 nan 0.000 0.424 220 Y N 3.981 124.349 120.300 0.112 0.000 2.598 220 Y HA 0.803 5.359 4.550 0.009 0.000 0.340 220 Y C -0.320 175.802 175.900 0.369 0.000 1.038 220 Y CA -1.233 57.008 58.100 0.234 0.000 1.100 220 Y CB 1.797 40.445 38.460 0.313 0.000 1.281 220 Y HN 0.702 nan 8.280 nan 0.000 0.488 221 Y N -0.335 120.373 120.300 0.679 0.000 2.545 221 Y HA 0.830 5.385 4.550 0.009 0.000 0.348 221 Y C -1.349 174.929 175.900 0.630 0.000 1.002 221 Y CA -2.227 56.219 58.100 0.578 0.000 1.039 221 Y CB 1.410 40.224 38.460 0.590 0.000 1.271 221 Y HN 0.622 nan 8.280 nan 0.000 0.467 222 Y N -0.661 119.952 120.300 0.522 0.000 2.750 222 Y HA 0.819 5.376 4.550 0.010 0.000 0.335 222 Y C -1.248 174.827 175.900 0.291 0.000 1.252 222 Y CA -0.892 57.365 58.100 0.261 0.000 1.064 222 Y CB 1.006 39.367 38.460 -0.165 0.000 1.321 222 Y HN 0.957 nan 8.280 nan 0.000 0.451 223 S N 0.754 116.701 115.700 0.413 0.000 2.651 223 S HA 0.870 5.346 4.470 0.010 0.000 0.279 223 S C -1.867 173.034 174.600 0.502 0.000 1.148 223 S CA -0.681 57.739 58.200 0.366 0.000 0.837 223 S CB 2.765 66.021 63.200 0.093 0.000 1.138 223 S HN 1.151 nan 8.310 nan 0.000 0.478 224 F N 1.016 121.171 119.950 0.342 0.000 2.650 224 F HA 0.566 5.099 4.527 0.010 0.000 0.310 224 F C -2.778 173.170 175.800 0.247 0.000 1.112 224 F CA -1.633 56.529 58.000 0.270 0.000 0.986 224 F CB 2.361 41.507 39.000 0.243 0.000 1.285 224 F HN 0.482 nan 8.300 nan 0.000 0.440 225 P HA 0.132 nan 4.420 nan 0.000 0.268 225 P C -0.792 176.595 177.300 0.145 0.000 1.485 225 P CA 0.233 63.289 63.100 -0.073 0.000 1.102 225 P CB 0.710 32.277 31.700 -0.222 0.000 1.501 226 V N 5.918 125.949 119.914 0.195 0.000 2.546 226 V HA 0.196 4.322 4.120 0.010 0.000 0.284 226 V C 1.084 177.174 176.094 -0.007 0.000 1.050 226 V CA -0.573 61.752 62.300 0.042 0.000 0.981 226 V CB 1.198 32.834 31.823 -0.312 0.000 0.990 226 V HN 0.373 nan 8.190 nan 0.000 0.474 227 I N 4.411 124.979 120.570 -0.003 0.000 2.312 227 I HA 0.517 4.693 4.170 0.010 0.000 0.291 227 I C 1.203 177.404 176.117 0.140 0.000 1.031 227 I CA 0.699 62.061 61.300 0.105 0.000 1.293 227 I CB 0.797 38.910 38.000 0.188 0.000 1.403 227 I HN 0.924 nan 8.210 nan 0.000 0.484 228 G N 4.474 113.423 108.800 0.248 0.000 2.231 228 G HA2 -0.203 3.763 3.960 0.010 0.000 0.206 228 G HA3 -0.203 3.763 3.960 0.010 0.000 0.206 228 G C -0.322 174.817 174.900 0.399 0.000 0.996 228 G CA -0.577 44.737 45.100 0.356 0.000 0.645 228 G HN 0.436 nan 8.290 nan 0.000 0.498 229 Y N 0.106 120.378 120.300 -0.047 0.000 2.630 229 Y HA 0.788 5.343 4.550 0.009 0.000 0.337 229 Y C 0.626 176.543 175.900 0.027 0.000 1.051 229 Y CA -1.624 56.443 58.100 -0.055 0.000 1.121 229 Y CB 1.259 39.407 38.460 -0.520 0.000 1.299 229 Y HN 0.438 nan 8.280 nan 0.000 0.498 230 A N 1.398 124.319 122.820 0.169 0.000 2.544 230 A HA 0.463 4.789 4.320 0.010 0.000 0.301 230 A C 0.307 178.004 177.584 0.188 0.000 1.368 230 A CA -0.135 51.863 52.037 -0.065 0.000 1.045 230 A CB -1.239 17.302 19.000 -0.766 0.000 1.129 230 A HN 0.652 nan 8.150 nan 0.000 0.540 231 S N 3.480 119.280 115.700 0.167 0.000 2.693 231 S HA 0.762 5.238 4.470 0.010 0.000 0.276 231 S C -2.016 172.633 174.600 0.081 0.000 1.192 231 S CA -1.163 57.151 58.200 0.190 0.000 0.994 231 S CB 0.684 63.980 63.200 0.159 0.000 1.012 231 S HN 0.587 nan 8.310 nan 0.000 0.550 232 P HA 0.155 nan 4.420 nan 0.000 0.274 232 P C -1.070 176.313 177.300 0.138 0.000 1.256 232 P CA -0.577 62.562 63.100 0.065 0.000 0.795 232 P CB 0.538 32.211 31.700 -0.046 0.000 1.038 233 W N 0.265 121.558 121.300 -0.012 0.000 2.520 233 W HA 0.522 5.187 4.660 0.009 0.000 0.323 233 W C -0.716 175.724 176.519 -0.132 0.000 1.062 233 W CA -0.646 56.657 57.345 -0.071 0.000 1.215 233 W CB 2.423 31.851 29.460 -0.053 0.000 1.340 233 W HN 0.436 nan 8.180 nan 0.000 0.516 234 A N 4.205 126.688 122.820 -0.561 0.000 2.302 234 A HA 0.753 5.079 4.320 0.010 0.000 0.285 234 A C -1.726 175.552 177.584 -0.510 0.000 1.105 234 A CA -0.106 51.638 52.037 -0.488 0.000 0.816 234 A CB 0.609 19.109 19.000 -0.833 0.000 1.067 234 A HN 0.510 nan 8.150 nan 0.000 0.489 235 F N -0.190 119.599 119.950 -0.267 0.000 2.578 235 F HA 0.586 5.119 4.527 0.010 0.000 0.311 235 F C -0.301 175.412 175.800 -0.145 0.000 1.094 235 F CA -0.363 57.423 58.000 -0.356 0.000 0.923 235 F CB 2.071 40.376 39.000 -1.157 0.000 1.230 235 F HN 0.364 nan 8.300 nan 0.000 0.450 236 L N 3.005 124.348 121.223 0.200 0.000 2.362 236 L HA 0.830 5.176 4.340 0.010 0.000 0.271 236 L C -1.142 175.813 176.870 0.142 0.000 1.002 236 L CA -1.066 53.929 54.840 0.258 0.000 0.818 236 L CB 2.241 44.465 42.059 0.274 0.000 1.298 236 L HN 0.306 nan 8.230 nan 0.000 0.420 237 V N 1.066 121.040 119.914 0.099 0.000 2.656 237 V HA 0.748 4.874 4.120 0.010 0.000 0.307 237 V C 0.113 176.122 176.094 -0.141 0.000 1.051 237 V CA -0.539 61.725 62.300 -0.060 0.000 0.893 237 V CB 1.913 33.523 31.823 -0.354 0.000 0.999 237 V HN 0.851 nan 8.190 nan 0.000 0.426 238 G N 2.634 111.257 108.800 -0.295 0.000 2.530 238 G HA2 0.663 4.629 3.960 0.010 0.000 0.316 238 G HA3 0.663 4.629 3.960 0.010 0.000 0.316 238 G C -1.433 173.384 174.900 -0.138 0.000 1.298 238 G CA -0.469 44.129 45.100 -0.836 0.000 0.948 238 G HN 0.533 nan 8.290 nan 0.000 0.486 239 V N 1.544 121.573 119.914 0.191 0.000 2.769 239 V HA 0.654 4.780 4.120 0.010 0.000 0.312 239 V C -0.211 176.172 176.094 0.482 0.000 1.061 239 V CA -0.938 61.570 62.300 0.346 0.000 0.931 239 V CB 2.210 34.224 31.823 0.318 0.000 1.010 239 V HN 0.786 nan 8.190 nan 0.000 0.433 240 K N 2.528 123.159 120.400 0.387 0.000 2.426 240 K HA 0.697 5.023 4.320 0.010 0.000 0.254 240 K C -0.080 176.634 176.600 0.191 0.000 0.936 240 K CA 0.507 56.995 56.287 0.335 0.000 0.801 240 K CB 1.594 34.164 32.500 0.117 0.000 1.139 240 K HN 1.277 nan 8.250 nan 0.000 0.424 241 G N 1.475 110.374 108.800 0.164 0.000 2.631 241 G HA2 -0.241 3.725 3.960 0.010 0.000 0.504 241 G HA3 -0.241 3.725 3.960 0.010 0.000 0.504 241 G C -0.392 174.566 174.900 0.098 0.000 1.306 241 G CA -0.299 44.861 45.100 0.100 0.000 0.897 241 G HN 0.864 nan 8.290 nan 0.000 0.520 242 S N -0.323 115.414 115.700 0.061 0.000 3.864 242 S HA 0.533 5.009 4.470 0.010 0.000 0.202 242 S C 0.516 175.149 174.600 0.055 0.000 1.402 242 S CA -0.159 58.077 58.200 0.059 0.000 1.072 242 S CB -0.540 62.682 63.200 0.036 0.000 1.383 242 S HN 0.704 nan 8.310 nan 0.000 0.458 243 I N 1.873 122.499 120.570 0.093 0.000 2.359 243 I HA 0.294 4.470 4.170 0.010 0.000 0.294 243 I C -0.323 175.893 176.117 0.165 0.000 0.987 243 I CA -0.606 60.751 61.300 0.094 0.000 1.225 243 I CB 1.457 39.520 38.000 0.105 0.000 1.366 243 I HN 0.250 nan 8.210 nan 0.000 0.466 244 D N 5.838 126.311 120.400 0.121 0.000 2.473 244 D HA 0.073 4.719 4.640 0.010 0.000 0.226 244 D C 0.511 176.855 176.300 0.073 0.000 1.089 244 D CA -0.378 53.706 54.000 0.141 0.000 0.883 244 D CB 0.542 41.390 40.800 0.081 0.000 1.029 244 D HN 0.356 nan 8.370 nan 0.000 0.517 245 F N 3.506 123.321 119.950 -0.225 0.000 2.494 245 F HA -0.087 4.447 4.527 0.012 0.000 0.298 245 F C 1.534 177.287 175.800 -0.079 0.000 1.106 245 F CA 0.825 58.601 58.000 -0.374 0.000 1.452 245 F CB 0.119 38.506 39.000 -1.022 0.000 1.085 245 F HN 0.360 nan 8.300 nan 0.000 0.569 246 M N -0.070 119.464 119.600 -0.109 0.000 2.619 246 M HA 0.026 4.512 4.480 0.010 0.000 0.251 246 M C 0.256 176.581 176.300 0.043 0.000 1.106 246 M CA 0.858 56.135 55.300 -0.039 0.000 1.086 246 M CB -1.034 31.508 32.600 -0.097 0.000 1.465 246 M HN -0.086 nan 8.290 nan 0.000 0.506 247 K N 0.568 120.897 120.400 -0.119 0.000 2.259 247 K HA 0.669 4.995 4.320 0.010 0.000 0.252 247 K C -0.707 175.676 176.600 -0.361 0.000 0.936 247 K CA -0.594 55.581 56.287 -0.187 0.000 0.810 247 K CB 3.014 35.463 32.500 -0.085 0.000 1.143 247 K HN -0.032 nan 8.250 nan 0.000 0.427 248 V N -2.020 117.658 119.914 -0.394 0.000 3.078 248 V HA 0.378 4.504 4.120 0.010 0.000 0.311 248 V C -0.706 175.295 176.094 -0.156 0.000 1.138 248 V CA -1.054 61.054 62.300 -0.320 0.000 1.007 248 V CB 2.025 33.581 31.823 -0.446 0.000 1.045 248 V HN 0.719 nan 8.190 nan 0.000 0.432 249 D N 1.912 122.266 120.400 -0.077 0.000 2.435 249 D HA 0.394 5.040 4.640 0.010 0.000 0.230 249 D C 1.219 177.492 176.300 -0.044 0.000 1.215 249 D CA 0.619 54.595 54.000 -0.040 0.000 0.947 249 D CB 1.473 42.273 40.800 -0.001 0.000 1.048 249 D HN 0.889 nan 8.370 nan 0.000 0.512 250 A N 4.437 127.221 122.820 -0.061 0.000 2.024 250 A HA -0.183 4.143 4.320 0.010 0.000 0.220 250 A C 1.973 179.523 177.584 -0.056 0.000 1.164 250 A CA 1.002 52.999 52.037 -0.066 0.000 0.643 250 A CB -0.068 18.894 19.000 -0.063 0.000 0.806 250 A HN 0.510 nan 8.150 nan 0.000 0.451 251 E N 0.397 120.572 120.200 -0.042 0.000 2.007 251 E HA -0.170 4.186 4.350 0.010 0.000 0.194 251 E C 1.976 178.550 176.600 -0.042 0.000 0.999 251 E CA 1.477 57.855 56.400 -0.037 0.000 0.811 251 E CB -0.355 29.330 29.700 -0.025 0.000 0.762 251 E HN 0.687 nan 8.360 nan 0.000 0.450 252 K N -0.034 120.347 120.400 -0.031 0.000 2.097 252 K HA -0.079 4.247 4.320 0.010 0.000 0.206 252 K C 2.198 178.753 176.600 -0.075 0.000 1.049 252 K CA 1.062 57.325 56.287 -0.039 0.000 0.933 252 K CB -0.327 32.175 32.500 0.004 0.000 0.717 252 K HN 0.143 nan 8.250 nan 0.000 0.442 253 G N 1.811 110.576 108.800 -0.059 0.000 2.422 253 G HA2 -0.294 3.672 3.960 0.010 0.000 0.218 253 G HA3 -0.294 3.672 3.960 0.010 0.000 0.218 253 G C 1.488 176.313 174.900 -0.124 0.000 1.146 253 G CA 0.825 45.872 45.100 -0.088 0.000 0.769 253 G HN 0.218 nan 8.290 nan 0.000 0.547 254 K N 0.386 120.725 120.400 -0.101 0.000 2.097 254 K HA 0.001 4.327 4.320 0.010 0.000 0.205 254 K C 2.383 178.927 176.600 -0.095 0.000 1.050 254 K CA 1.037 57.267 56.287 -0.096 0.000 0.938 254 K CB -0.074 32.381 32.500 -0.075 0.000 0.718 254 K HN 0.189 nan 8.250 nan 0.000 0.442 255 K N 0.414 120.759 120.400 -0.092 0.000 2.362 255 K HA -0.067 4.259 4.320 0.010 0.000 0.200 255 K C 1.700 178.232 176.600 -0.114 0.000 1.046 255 K CA 0.689 56.923 56.287 -0.089 0.000 0.952 255 K CB 0.045 32.498 32.500 -0.079 0.000 0.753 255 K HN 0.163 nan 8.250 nan 0.000 0.466 256 L N 0.001 121.129 121.223 -0.158 0.000 2.217 256 L HA -0.008 4.338 4.340 0.010 0.000 0.211 256 L C 1.038 177.822 176.870 -0.144 0.000 1.107 256 L CA 0.570 55.286 54.840 -0.206 0.000 0.783 256 L CB -0.598 41.252 42.059 -0.348 0.000 0.919 256 L HN 0.381 nan 8.230 nan 0.000 0.442 257 G N 1.496 110.227 108.800 -0.114 0.000 2.359 257 G HA2 -0.267 3.699 3.960 0.010 0.000 0.298 257 G HA3 -0.267 3.699 3.960 0.010 0.000 0.298 257 G C -0.036 174.827 174.900 -0.060 0.000 1.030 257 G CA -0.125 44.929 45.100 -0.076 0.000 1.149 257 G HN 0.201 nan 8.290 nan 0.000 0.512 258 L N -0.953 120.225 121.223 -0.075 0.000 2.439 258 L HA 0.413 4.759 4.340 0.010 0.000 0.261 258 L C 1.477 178.351 176.870 0.007 0.000 1.153 258 L CA -0.380 54.451 54.840 -0.016 0.000 0.808 258 L CB 0.817 42.862 42.059 -0.024 0.000 1.126 258 L HN 0.340 nan 8.230 nan 0.000 0.460 259 E N 0.084 120.331 120.200 0.078 0.000 2.447 259 E HA 0.015 4.371 4.350 0.010 0.000 0.204 259 E C 0.193 176.658 176.600 -0.225 0.000 0.977 259 E CA 0.470 56.833 56.400 -0.061 0.000 0.950 259 E CB 0.578 30.253 29.700 -0.041 0.000 0.975 259 E HN 0.575 nan 8.360 nan 0.000 0.496 260 Y N -1.537 118.844 120.300 0.135 0.000 3.011 260 Y HA 0.099 4.656 4.550 0.011 0.000 0.231 260 Y C 0.371 176.466 175.900 0.325 0.000 0.983 260 Y CA -0.554 57.710 58.100 0.274 0.000 1.429 260 Y CB -0.096 38.553 38.460 0.314 0.000 1.491 260 Y HN -0.066 nan 8.280 nan 0.000 0.444 261 Y N 3.163 123.553 120.300 0.150 0.000 2.526 261 Y HA 0.216 4.772 4.550 0.011 0.000 0.330 261 Y C -0.408 175.536 175.900 0.073 0.000 1.156 261 Y CA -0.931 57.180 58.100 0.019 0.000 1.419 261 Y CB 0.312 38.672 38.460 -0.166 0.000 1.250 261 Y HN 0.089 nan 8.280 nan 0.000 0.540 262 D N 9.154 129.264 120.400 -0.484 0.000 2.477 262 D HA 0.254 4.900 4.640 0.010 0.000 0.239 262 D C -1.974 173.890 176.300 -0.728 0.000 1.102 262 D CA -2.345 51.370 54.000 -0.475 0.000 0.901 262 D CB 1.369 42.072 40.800 -0.162 0.000 1.026 262 D HN 0.394 nan 8.370 nan 0.000 0.515 263 P HA -0.084 nan 4.420 nan 0.000 0.225 263 P C 0.601 177.773 177.300 -0.214 0.000 1.148 263 P CA 0.666 63.454 63.100 -0.520 0.000 0.779 263 P CB 0.670 32.191 31.700 -0.298 0.000 0.780 264 D N -0.163 120.125 120.400 -0.188 0.000 2.277 264 D HA -0.020 4.626 4.640 0.010 0.000 0.208 264 D C 0.808 177.076 176.300 -0.053 0.000 0.962 264 D CA 0.937 54.878 54.000 -0.097 0.000 0.865 264 D CB 0.003 40.749 40.800 -0.089 0.000 0.939 264 D HN 0.180 nan 8.370 nan 0.000 0.510 265 K N -0.659 119.703 120.400 -0.064 0.000 3.202 265 K HA 0.101 4.427 4.320 0.010 0.000 0.206 265 K C 0.193 176.814 176.600 0.035 0.000 1.142 265 K CA -0.204 56.078 56.287 -0.008 0.000 0.979 265 K CB 0.694 33.184 32.500 -0.016 0.000 0.863 265 K HN 0.067 nan 8.250 nan 0.000 0.479 266 H N 2.976 122.022 119.070 -0.039 0.000 2.390 266 H HA -0.196 4.366 4.556 0.010 0.000 0.298 266 H C 2.052 177.479 175.328 0.165 0.000 1.106 266 H CA 2.430 58.498 56.048 0.033 0.000 1.297 266 H CB 0.487 30.253 29.762 0.007 0.000 1.375 266 H HN 0.398 nan 8.280 nan 0.000 0.509 267 E N 0.111 120.365 120.200 0.090 0.000 2.209 267 E HA -0.166 4.190 4.350 0.010 0.000 0.196 267 E C 1.733 178.435 176.600 0.170 0.000 0.993 267 E CA 1.751 58.217 56.400 0.109 0.000 0.819 267 E CB -0.870 28.864 29.700 0.056 0.000 0.745 267 E HN 0.677 nan 8.360 nan 0.000 0.477 268 T N -1.468 113.143 114.554 0.095 0.000 3.148 268 T HA 0.077 4.433 4.350 0.010 0.000 0.253 268 T C 1.678 176.424 174.700 0.075 0.000 1.134 268 T CA 0.282 62.436 62.100 0.091 0.000 1.051 268 T CB -0.097 68.805 68.868 0.057 0.000 0.959 268 T HN 0.087 nan 8.240 nan 0.000 0.525 269 L N 0.249 121.454 121.223 -0.031 0.000 2.240 269 L HA 0.375 4.721 4.340 0.010 0.000 0.211 269 L C 0.813 177.535 176.870 -0.247 0.000 1.106 269 L CA 1.088 55.800 54.840 -0.214 0.000 0.793 269 L CB -0.626 41.036 42.059 -0.661 0.000 0.927 269 L HN 0.288 nan 8.230 nan 0.000 0.446 270 F N -0.098 119.876 119.950 0.040 0.000 2.696 270 F HA 0.245 4.778 4.527 0.009 0.000 0.296 270 F C 1.153 177.051 175.800 0.164 0.000 1.181 270 F CA -0.323 57.754 58.000 0.128 0.000 1.411 270 F CB -1.115 37.896 39.000 0.020 0.000 1.014 270 F HN 0.141 nan 8.300 nan 0.000 0.512 271 Q N 1.914 121.851 119.800 0.228 0.000 2.364 271 Q HA 0.392 4.738 4.340 0.010 0.000 0.267 271 Q C -0.627 175.460 176.000 0.144 0.000 0.999 271 Q CA -0.084 55.815 55.803 0.161 0.000 0.886 271 Q CB 0.820 29.609 28.738 0.085 0.000 1.243 271 Q HN 0.319 nan 8.270 nan 0.000 0.415 272 M N 4.777 124.431 119.600 0.090 0.000 2.323 272 M HA 0.357 4.843 4.480 0.010 0.000 0.278 272 M C -2.642 173.610 176.300 -0.081 0.000 1.069 272 M CA -1.382 53.901 55.300 -0.028 0.000 0.950 272 M CB 1.774 34.398 32.600 0.041 0.000 1.879 272 M HN 0.415 nan 8.290 nan 0.000 0.491 273 P HA 0.138 nan 4.420 nan 0.000 0.261 273 P C 0.158 177.376 177.300 -0.138 0.000 1.173 273 P CA 0.101 63.141 63.100 -0.100 0.000 0.760 273 P CB 0.542 32.171 31.700 -0.119 0.000 0.783 274 R N 3.267 123.770 120.500 0.005 0.000 2.091 274 R HA -0.232 4.114 4.340 0.010 0.000 0.238 274 R C 2.024 178.330 176.300 0.008 0.000 1.136 274 R CA 1.849 57.960 56.100 0.019 0.000 0.959 274 R CB -0.686 29.659 30.300 0.075 0.000 0.856 274 R HN 0.663 nan 8.270 nan 0.000 0.437 275 Y N -0.875 119.431 120.300 0.009 0.000 2.274 275 Y HA -0.098 4.458 4.550 0.010 0.000 0.290 275 Y C 1.706 177.598 175.900 -0.013 0.000 1.145 275 Y CA 1.057 59.160 58.100 0.004 0.000 1.203 275 Y CB -0.429 38.040 38.460 0.015 0.000 0.984 275 Y HN 0.009 nan 8.280 nan 0.000 0.533 276 I N -0.058 120.067 120.570 -0.742 0.000 2.233 276 I HA -0.216 3.960 4.170 0.010 0.000 0.243 276 I C 2.345 178.280 176.117 -0.304 0.000 1.093 276 I CA 1.050 62.011 61.300 -0.565 0.000 1.380 276 I CB -0.490 37.108 38.000 -0.670 0.000 1.067 276 I HN 0.161 nan 8.210 nan 0.000 0.413 277 V N 0.680 120.430 119.914 -0.273 0.000 2.332 277 V HA -0.332 3.794 4.120 0.010 0.000 0.248 277 V C 2.412 178.439 176.094 -0.111 0.000 1.055 277 V CA 1.895 64.073 62.300 -0.205 0.000 1.038 277 V CB -0.783 30.994 31.823 -0.076 0.000 0.651 277 V HN 0.493 nan 8.190 nan 0.000 0.450 278 Q N -1.097 118.670 119.800 -0.054 0.000 2.226 278 Q HA -0.147 4.199 4.340 0.010 0.000 0.204 278 Q C 2.128 178.124 176.000 -0.008 0.000 0.975 278 Q CA 1.434 57.235 55.803 -0.003 0.000 0.866 278 Q CB -0.169 28.593 28.738 0.039 0.000 0.915 278 Q HN 0.609 nan 8.270 nan 0.000 0.440 279 M N 0.051 119.630 119.600 -0.034 0.000 2.506 279 M HA 0.045 4.531 4.480 0.010 0.000 0.260 279 M C 0.600 176.872 176.300 -0.048 0.000 1.104 279 M CA 0.187 55.475 55.300 -0.019 0.000 1.112 279 M CB 0.157 32.757 32.600 -0.001 0.000 1.401 279 M HN 0.119 nan 8.290 nan 0.000 0.473 280 L N 0.000 121.150 121.223 -0.121 0.000 2.949 280 L HA 0.000 4.346 4.340 0.010 0.000 0.249 280 L CA 0.000 54.743 54.840 -0.161 0.000 0.813 280 L CB 0.000 41.883 42.059 -0.293 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502