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 1ezx_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKITPNLAEF AFSLYRQLAH QSNSTNIFFS PVSIATAFAM LSLGTKADTH DATA SEQUENCE DEILEGLNFN LTEIPEAQIH EGFQELLRTL NQPDSQLQLT TGNGLFLSEG DATA SEQUENCE LKLVDKFLED VKKLYHSEAF TVNFGDTEEA KKQINDYVEK GTQGKIVDLV DATA SEQUENCE KELDRDTVFA LVNYIFFKGK WERPFEVKDT EEEDFHVDQV TTVKVPMMKR DATA SEQUENCE LGMFNIQHCK KLSSWVLLMK YLGNATAIFF LPDEGKLQHL ENELTHDIIT DATA SEQUENCE KFLENEDRRS ASLHLPKLSI TGTYDLKSVL GQLGITKVFS NGADLSGVTE DATA SEQUENCE EAPLKLSKAV HKAVLTIDEK GTEAAGAMFL EAIPM 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.505 175.510 -0.009 0.000 1.280 24 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 24 N CB 0.000 38.493 38.487 0.011 0.000 1.341 25 K N -0.664 119.717 120.400 -0.032 0.000 3.417 25 K HA 0.252 4.572 4.320 0.000 0.000 0.375 25 K C 0.920 177.474 176.600 -0.077 0.000 1.013 25 K CA -0.031 56.231 56.287 -0.042 0.000 0.769 25 K CB -0.301 32.184 32.500 -0.025 0.000 1.443 25 K HN 0.046 nan 8.250 nan 0.000 0.474 26 I N -3.409 117.125 120.570 -0.059 0.000 3.560 26 I HA -0.362 3.808 4.170 0.000 0.000 0.194 26 I C 0.763 176.791 176.117 -0.148 0.000 0.421 26 I CA 2.306 63.587 61.300 -0.031 0.000 1.281 26 I CB -1.918 36.044 38.000 -0.064 0.000 1.085 26 I HN 0.753 nan 8.210 nan 0.000 0.283 27 T N 2.427 116.886 114.554 -0.159 0.000 2.708 27 T HA -0.010 4.340 4.350 0.000 0.000 0.266 27 T C -0.365 174.122 174.700 -0.356 0.000 1.037 27 T CA 2.507 64.494 62.100 -0.189 0.000 1.146 27 T CB -0.792 68.019 68.868 -0.096 0.000 0.865 27 T HN 0.585 nan 8.240 nan 0.000 0.435 28 P HA -0.073 nan 4.420 nan 0.000 0.219 28 P C 0.644 177.686 177.300 -0.430 0.000 1.146 28 P CA 1.199 63.819 63.100 -0.801 0.000 0.808 28 P CB -0.219 31.168 31.700 -0.522 0.000 0.779 29 N N -0.167 118.322 118.700 -0.353 0.000 2.171 29 N HA -0.034 4.706 4.740 0.000 0.000 0.184 29 N C 1.957 177.266 175.510 -0.336 0.000 1.021 29 N CA 0.758 53.552 53.050 -0.427 0.000 0.854 29 N CB -0.931 37.063 38.487 -0.823 0.000 0.994 29 N HN 0.110 nan 8.380 nan 0.000 0.426 30 L N 0.365 121.425 121.223 -0.271 0.000 2.046 30 L HA -0.103 4.237 4.340 0.000 0.000 0.208 30 L C 2.394 179.197 176.870 -0.112 0.000 1.077 30 L CA 1.036 55.812 54.840 -0.107 0.000 0.747 30 L CB -0.513 41.495 42.059 -0.085 0.000 0.896 30 L HN 0.231 nan 8.230 nan 0.000 0.432 31 A N -0.356 122.330 122.820 -0.223 0.000 1.877 31 A HA -0.190 4.130 4.320 0.000 0.000 0.216 31 A C 2.169 179.484 177.584 -0.449 0.000 1.186 31 A CA 1.452 53.286 52.037 -0.339 0.000 0.620 31 A CB -0.375 18.545 19.000 -0.134 0.000 0.822 31 A HN 0.316 nan 8.150 nan 0.000 0.443 32 E N -0.994 119.092 120.200 -0.190 0.000 2.204 32 E HA -0.138 4.212 4.350 0.000 0.000 0.195 32 E C 1.613 178.193 176.600 -0.033 0.000 0.990 32 E CA 0.786 57.163 56.400 -0.039 0.000 0.821 32 E CB -0.412 29.290 29.700 0.004 0.000 0.750 32 E HN 0.699 nan 8.360 nan 0.000 0.477 33 F N 1.434 121.273 119.950 -0.184 0.000 2.163 33 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 33 F C 2.160 177.925 175.800 -0.059 0.000 1.094 33 F CA 1.142 59.071 58.000 -0.118 0.000 1.290 33 F CB -0.402 38.525 39.000 -0.123 0.000 1.017 33 F HN -0.028 nan 8.300 nan 0.000 0.483 34 A N 0.362 123.016 122.820 -0.276 0.000 1.883 34 A HA -0.191 4.129 4.320 0.000 0.000 0.217 34 A C 2.065 179.590 177.584 -0.098 0.000 1.186 34 A CA 1.978 53.863 52.037 -0.253 0.000 0.624 34 A CB -1.481 17.286 19.000 -0.388 0.000 0.822 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 F N 0.690 120.622 119.950 -0.030 0.000 2.186 35 F HA -0.063 4.464 4.527 0.000 0.000 0.299 35 F C 2.799 178.592 175.800 -0.012 0.000 1.090 35 F CA 0.876 58.874 58.000 -0.004 0.000 1.307 35 F CB -1.111 37.866 39.000 -0.039 0.000 1.019 35 F HN 0.128 nan 8.300 nan 0.000 0.489 36 S N 0.578 116.313 115.700 0.059 0.000 2.348 36 S HA -0.182 4.288 4.470 0.000 0.000 0.221 36 S C 2.087 176.599 174.600 -0.147 0.000 1.033 36 S CA 1.267 59.445 58.200 -0.036 0.000 1.010 36 S CB -0.813 62.350 63.200 -0.062 0.000 0.891 36 S HN 0.292 nan 8.310 nan 0.000 0.442 37 L N 0.786 121.781 121.223 -0.379 0.000 2.079 37 L HA -0.094 4.246 4.340 0.000 0.000 0.210 37 L C 2.036 178.663 176.870 -0.405 0.000 1.081 37 L CA 1.726 56.260 54.840 -0.511 0.000 0.752 37 L CB -0.876 40.648 42.059 -0.891 0.000 0.896 37 L HN 0.385 nan 8.230 nan 0.000 0.433 38 Y N 0.439 120.584 120.300 -0.259 0.000 2.128 38 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 38 Y C 2.639 178.505 175.900 -0.057 0.000 1.154 38 Y CA 2.010 60.069 58.100 -0.068 0.000 1.149 38 Y CB -0.177 38.421 38.460 0.230 0.000 0.976 38 Y HN 0.143 nan 8.280 nan 0.000 0.505 39 R N -0.345 120.192 120.500 0.061 0.000 2.152 39 R HA -0.169 4.171 4.340 0.000 0.000 0.232 39 R C 2.187 178.428 176.300 -0.099 0.000 1.117 39 R CA 1.353 57.449 56.100 -0.007 0.000 0.981 39 R CB -0.177 30.158 30.300 0.059 0.000 0.870 39 R HN 0.421 nan 8.270 nan 0.000 0.451 40 Q N 0.560 120.273 119.800 -0.146 0.000 2.049 40 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 40 Q C 2.274 178.191 176.000 -0.139 0.000 0.971 40 Q CA 1.185 56.911 55.803 -0.128 0.000 0.833 40 Q CB -0.160 28.482 28.738 -0.161 0.000 0.896 40 Q HN 0.379 nan 8.270 nan 0.000 0.434 41 L N 0.163 121.224 121.223 -0.271 0.000 2.131 41 L HA -0.121 4.219 4.340 0.000 0.000 0.210 41 L C 2.343 179.092 176.870 -0.202 0.000 1.092 41 L CA 1.021 55.711 54.840 -0.249 0.000 0.759 41 L CB -0.608 41.209 42.059 -0.402 0.000 0.903 41 L HN 0.103 nan 8.230 nan 0.000 0.435 42 A N -0.648 121.982 122.820 -0.316 0.000 1.929 42 A HA -0.247 4.073 4.320 0.000 0.000 0.216 42 A C 2.099 179.630 177.584 -0.087 0.000 1.176 42 A CA 1.503 53.388 52.037 -0.254 0.000 0.628 42 A CB -0.688 18.090 19.000 -0.369 0.000 0.816 42 A HN 0.462 nan 8.150 nan 0.000 0.444 43 H N -0.498 118.497 119.070 -0.124 0.000 2.423 43 H HA -0.091 4.465 4.556 0.000 0.000 0.297 43 H C 2.127 177.422 175.328 -0.054 0.000 1.075 43 H CA 1.897 57.903 56.048 -0.070 0.000 1.342 43 H CB -0.082 29.642 29.762 -0.064 0.000 1.395 43 H HN 0.609 nan 8.280 nan 0.000 0.530 44 Q N -0.402 119.388 119.800 -0.017 0.000 2.084 44 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 44 Q C -0.071 175.889 176.000 -0.066 0.000 0.978 44 Q CA 1.329 57.113 55.803 -0.032 0.000 0.844 44 Q CB 0.175 28.914 28.738 0.002 0.000 0.898 44 Q HN 0.293 nan 8.270 nan 0.000 0.426 45 S N -0.371 115.295 115.700 -0.057 0.000 2.603 45 S HA 0.217 4.687 4.470 0.000 0.000 0.274 45 S C -0.684 173.897 174.600 -0.032 0.000 1.168 45 S CA -0.751 57.424 58.200 -0.042 0.000 0.963 45 S CB 0.936 64.132 63.200 -0.007 0.000 1.078 45 S HN 0.572 nan 8.310 nan 0.000 0.477 46 N N 2.318 121.001 118.700 -0.028 0.000 2.203 46 N HA 0.046 4.786 4.740 0.000 0.000 0.207 46 N C 0.476 176.003 175.510 0.028 0.000 1.130 46 N CA 0.251 53.300 53.050 -0.001 0.000 0.861 46 N CB 0.449 38.931 38.487 -0.008 0.000 1.005 46 N HN 0.456 nan 8.380 nan 0.000 0.507 47 S N -1.587 114.127 115.700 0.024 0.000 2.730 47 S HA 0.260 4.730 4.470 0.000 0.000 0.244 47 S C -0.036 174.587 174.600 0.038 0.000 1.022 47 S CA -0.406 57.815 58.200 0.036 0.000 1.014 47 S CB 0.178 63.392 63.200 0.023 0.000 0.963 47 S HN 0.055 nan 8.310 nan 0.000 0.540 48 T N 3.123 117.704 114.554 0.045 0.000 2.887 48 T HA 0.474 4.824 4.350 0.000 0.000 0.288 48 T C -0.528 174.223 174.700 0.085 0.000 1.021 48 T CA -0.734 61.396 62.100 0.049 0.000 1.000 48 T CB 1.199 70.089 68.868 0.038 0.000 1.034 48 T HN 0.190 nan 8.240 nan 0.000 0.467 49 N N 1.631 120.383 118.700 0.087 0.000 2.416 49 N HA 0.293 5.033 4.740 0.000 0.000 0.246 49 N C -0.590 175.046 175.510 0.211 0.000 1.260 49 N CA 0.137 53.269 53.050 0.136 0.000 0.897 49 N CB 0.476 39.024 38.487 0.102 0.000 1.110 49 N HN 0.498 nan 8.380 nan 0.000 0.439 50 I N 1.388 122.142 120.570 0.307 0.000 2.478 50 I HA 0.332 4.502 4.170 0.000 0.000 0.287 50 I C -1.204 175.265 176.117 0.588 0.000 1.042 50 I CA -0.645 60.918 61.300 0.439 0.000 1.067 50 I CB 1.344 39.568 38.000 0.374 0.000 1.233 50 I HN 0.275 nan 8.210 nan 0.000 0.431 51 F N 9.167 129.406 119.950 0.481 0.000 2.730 51 F HA 0.599 5.126 4.527 -0.000 0.000 0.335 51 F C -1.367 174.766 175.800 0.554 0.000 1.212 51 F CA -0.869 57.365 58.000 0.390 0.000 1.016 51 F CB 1.179 40.317 39.000 0.229 0.000 1.290 51 F HN 0.301 nan 8.300 nan 0.000 0.495 52 F N 2.159 121.920 119.950 -0.315 0.000 2.664 52 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 52 F C -1.246 174.416 175.800 -0.231 0.000 1.108 52 F CA -1.569 56.389 58.000 -0.069 0.000 0.957 52 F CB 1.382 40.377 39.000 -0.008 0.000 1.365 52 F HN 0.238 nan 8.300 nan 0.000 0.475 53 S N 1.551 117.336 115.700 0.142 0.000 2.669 53 S HA 0.528 4.998 4.470 0.000 0.000 0.315 53 S C -2.299 172.345 174.600 0.073 0.000 1.106 53 S CA -1.468 56.699 58.200 -0.056 0.000 1.107 53 S CB 1.149 64.415 63.200 0.110 0.000 0.990 53 S HN 0.481 nan 8.310 nan 0.000 0.471 54 P HA -0.107 nan 4.420 nan 0.000 0.214 54 P C 1.616 179.077 177.300 0.269 0.000 1.163 54 P CA 0.775 64.022 63.100 0.246 0.000 0.883 54 P CB 0.071 31.845 31.700 0.123 0.000 0.788 55 V N -0.207 119.808 119.914 0.168 0.000 2.380 55 V HA -0.287 3.833 4.120 0.000 0.000 0.251 55 V C 2.621 178.848 176.094 0.222 0.000 1.063 55 V CA 2.516 64.936 62.300 0.200 0.000 1.055 55 V CB -1.403 30.507 31.823 0.144 0.000 0.657 55 V HN 0.255 nan 8.190 nan 0.000 0.455 56 S N -0.652 115.164 115.700 0.194 0.000 2.345 56 S HA -0.091 4.379 4.470 0.000 0.000 0.219 56 S C 1.876 176.581 174.600 0.175 0.000 1.031 56 S CA 1.577 59.898 58.200 0.201 0.000 0.984 56 S CB -0.269 63.094 63.200 0.272 0.000 0.874 56 S HN 0.516 nan 8.310 nan 0.000 0.451 57 I N 1.761 122.421 120.570 0.151 0.000 2.179 57 I HA -0.136 4.034 4.170 0.000 0.000 0.242 57 I C 2.846 179.113 176.117 0.250 0.000 1.088 57 I CA 1.132 62.553 61.300 0.202 0.000 1.357 57 I CB -0.603 37.537 38.000 0.233 0.000 1.051 57 I HN 0.371 nan 8.210 nan 0.000 0.409 58 A N 1.000 123.937 122.820 0.196 0.000 1.908 58 A HA -0.257 4.063 4.320 0.000 0.000 0.218 58 A C 2.473 180.078 177.584 0.034 0.000 1.181 58 A CA 2.681 54.744 52.037 0.043 0.000 0.627 58 A CB -1.278 17.798 19.000 0.127 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.445 59 T N -2.539 112.059 114.554 0.074 0.000 2.904 59 T HA 0.166 4.516 4.350 0.000 0.000 0.267 59 T C 1.910 176.472 174.700 -0.230 0.000 1.059 59 T CA 1.533 63.546 62.100 -0.144 0.000 1.137 59 T CB -0.489 68.453 68.868 0.124 0.000 0.879 59 T HN 0.560 nan 8.240 nan 0.000 0.467 60 A N 0.873 123.626 122.820 -0.111 0.000 1.877 60 A HA 0.131 4.451 4.320 0.000 0.000 0.216 60 A C 1.996 179.369 177.584 -0.351 0.000 1.186 60 A CA 1.249 53.157 52.037 -0.215 0.000 0.620 60 A CB -1.112 17.777 19.000 -0.185 0.000 0.822 60 A HN 0.502 nan 8.150 nan 0.000 0.443 61 F N -0.025 119.828 119.950 -0.161 0.000 2.206 61 F HA 0.027 4.554 4.527 0.000 0.000 0.298 61 F C 2.737 178.393 175.800 -0.240 0.000 1.090 61 F CA 0.767 58.665 58.000 -0.171 0.000 1.323 61 F CB -0.416 38.499 39.000 -0.143 0.000 1.028 61 F HN 0.257 nan 8.300 nan 0.000 0.492 62 A N -0.259 122.440 122.820 -0.202 0.000 1.877 62 A HA -0.233 4.087 4.320 0.000 0.000 0.216 62 A C 2.274 179.596 177.584 -0.437 0.000 1.186 62 A CA 1.716 53.562 52.037 -0.319 0.000 0.620 62 A CB -0.819 17.671 19.000 -0.851 0.000 0.822 62 A HN 0.397 nan 8.150 nan 0.000 0.443 63 M N -1.061 118.028 119.600 -0.851 0.000 2.159 63 M HA -0.127 4.353 4.480 0.000 0.000 0.263 63 M C 2.011 178.069 176.300 -0.403 0.000 1.063 63 M CA 1.789 56.432 55.300 -1.095 0.000 1.110 63 M CB -0.156 31.815 32.600 -1.048 0.000 1.374 63 M HN 0.411 nan 8.290 nan 0.000 0.411 64 L N 0.113 121.194 121.223 -0.237 0.000 2.141 64 L HA -0.120 4.220 4.340 0.000 0.000 0.209 64 L C 2.488 179.356 176.870 -0.003 0.000 1.094 64 L CA 1.983 56.789 54.840 -0.056 0.000 0.763 64 L CB -0.540 41.458 42.059 -0.103 0.000 0.908 64 L HN 0.495 nan 8.230 nan 0.000 0.437 65 S N -1.415 114.274 115.700 -0.018 0.000 2.474 65 S HA -0.152 4.318 4.470 0.000 0.000 0.235 65 S C 1.953 176.633 174.600 0.133 0.000 0.997 65 S CA 0.837 59.061 58.200 0.041 0.000 0.949 65 S CB -0.686 62.497 63.200 -0.028 0.000 0.766 65 S HN 0.342 nan 8.310 nan 0.000 0.517 66 L N 2.146 123.408 121.223 0.065 0.000 2.042 66 L HA 0.155 4.495 4.340 0.000 0.000 0.210 66 L C 2.259 179.241 176.870 0.186 0.000 1.076 66 L CA 1.872 56.755 54.840 0.072 0.000 0.749 66 L CB -1.311 40.748 42.059 -0.001 0.000 0.893 66 L HN 0.555 nan 8.230 nan 0.000 0.432 67 G N -2.409 106.457 108.800 0.110 0.000 3.523 67 G HA2 0.139 4.099 3.960 0.000 0.000 0.270 67 G HA3 0.139 4.099 3.960 0.000 0.000 0.270 67 G C 0.288 175.083 174.900 -0.176 0.000 1.134 67 G CA 0.083 45.030 45.100 -0.256 0.000 0.825 67 G HN 0.231 nan 8.290 nan 0.000 0.534 68 T N 0.483 115.029 114.554 -0.012 0.000 2.888 68 T HA 0.591 4.941 4.350 0.000 0.000 0.284 68 T C -0.469 174.272 174.700 0.067 0.000 1.017 68 T CA -0.558 61.557 62.100 0.026 0.000 1.022 68 T CB 1.510 70.416 68.868 0.063 0.000 1.013 68 T HN -0.048 nan 8.240 nan 0.000 0.465 69 K N 1.530 121.946 120.400 0.027 0.000 2.352 69 K HA 0.805 5.125 4.320 0.000 0.000 0.240 69 K C 0.747 177.355 176.600 0.013 0.000 1.017 69 K CA -0.219 56.057 56.287 -0.018 0.000 0.851 69 K CB 1.378 33.853 32.500 -0.042 0.000 1.261 69 K HN 0.882 nan 8.250 nan 0.000 0.451 70 A N 1.010 123.806 122.820 -0.039 0.000 5.481 70 A HA -0.299 4.021 4.320 0.000 0.000 0.318 70 A C 1.048 178.669 177.584 0.062 0.000 1.837 70 A CA 1.750 53.784 52.037 -0.006 0.000 0.717 70 A CB -1.546 17.453 19.000 -0.003 0.000 1.349 70 A HN 0.855 nan 8.150 nan 0.000 0.388 71 D N -0.482 119.949 120.400 0.052 0.000 2.317 71 D HA 0.015 4.655 4.640 0.000 0.000 0.211 71 D C 2.147 178.484 176.300 0.063 0.000 0.966 71 D CA 1.701 55.739 54.000 0.063 0.000 0.876 71 D CB -0.346 40.476 40.800 0.037 0.000 0.927 71 D HN 0.874 nan 8.370 nan 0.000 0.519 72 T N -1.833 112.755 114.554 0.055 0.000 2.951 72 T HA -0.176 4.174 4.350 0.000 0.000 0.268 72 T C 1.879 176.611 174.700 0.052 0.000 1.073 72 T CA 0.900 63.018 62.100 0.029 0.000 1.134 72 T CB -0.261 68.609 68.868 0.004 0.000 0.884 72 T HN 0.210 nan 8.240 nan 0.000 0.479 73 H N 1.993 121.059 119.070 -0.006 0.000 2.307 73 H HA -0.056 4.500 4.556 0.000 0.000 0.303 73 H C 1.534 176.873 175.328 0.019 0.000 1.073 73 H CA 1.917 57.971 56.048 0.009 0.000 1.338 73 H CB -0.417 29.352 29.762 0.012 0.000 1.389 73 H HN 0.298 nan 8.280 nan 0.000 0.503 74 D N 0.838 121.347 120.400 0.181 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.197 74 D C 2.197 178.502 176.300 0.008 0.000 0.987 74 D CA 0.841 54.900 54.000 0.097 0.000 0.829 74 D CB -0.214 40.668 40.800 0.138 0.000 0.961 74 D HN 0.592 nan 8.370 nan 0.000 0.460 75 E N 0.450 120.657 120.200 0.011 0.000 2.058 75 E HA -0.159 4.191 4.350 0.000 0.000 0.194 75 E C 2.419 178.995 176.600 -0.039 0.000 0.997 75 E CA 0.579 56.975 56.400 -0.006 0.000 0.801 75 E CB -0.105 29.594 29.700 -0.002 0.000 0.746 75 E HN 0.321 nan 8.360 nan 0.000 0.450 76 I N 0.645 121.173 120.570 -0.069 0.000 2.099 76 I HA -0.298 3.872 4.170 0.000 0.000 0.239 76 I C 2.333 178.405 176.117 -0.075 0.000 1.066 76 I CA 0.882 62.125 61.300 -0.096 0.000 1.324 76 I CB -0.210 37.749 38.000 -0.068 0.000 1.037 76 I HN 0.123 nan 8.210 nan 0.000 0.401 77 L N 0.416 121.584 121.223 -0.092 0.000 2.131 77 L HA -0.174 4.166 4.340 0.000 0.000 0.210 77 L C 2.374 179.331 176.870 0.145 0.000 1.092 77 L CA 1.736 56.590 54.840 0.023 0.000 0.759 77 L CB -0.868 41.117 42.059 -0.125 0.000 0.903 77 L HN 0.277 nan 8.230 nan 0.000 0.435 78 E N -1.380 118.856 120.200 0.060 0.000 2.299 78 E HA -0.035 4.315 4.350 0.000 0.000 0.193 78 E C 2.033 178.653 176.600 0.033 0.000 0.998 78 E CA 0.709 57.149 56.400 0.068 0.000 0.851 78 E CB -0.160 29.568 29.700 0.047 0.000 0.795 78 E HN 0.531 nan 8.360 nan 0.000 0.492 79 G N 0.964 109.765 108.800 0.001 0.000 2.598 79 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 79 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 79 G C 1.305 176.200 174.900 -0.008 0.000 1.131 79 G CA 0.070 45.163 45.100 -0.011 0.000 0.785 79 G HN 0.102 nan 8.290 nan 0.000 0.539 80 L N 0.050 121.225 121.223 -0.080 0.000 2.741 80 L HA 0.256 4.596 4.340 0.000 0.000 0.237 80 L C 0.501 177.203 176.870 -0.281 0.000 1.178 80 L CA -0.244 54.423 54.840 -0.287 0.000 0.973 80 L CB -0.245 41.698 42.059 -0.194 0.000 1.255 80 L HN 0.191 nan 8.230 nan 0.000 0.498 81 N N 0.063 118.692 118.700 -0.118 0.000 2.780 81 N HA -0.181 4.559 4.740 0.000 0.000 0.248 81 N C -0.682 174.651 175.510 -0.294 0.000 1.102 81 N CA 0.593 53.544 53.050 -0.165 0.000 0.697 81 N CB -1.058 37.343 38.487 -0.144 0.000 1.028 81 N HN 0.141 nan 8.380 nan 0.000 0.554 82 F N 1.090 121.033 119.950 -0.012 0.000 2.420 82 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 82 F C 1.059 176.851 175.800 -0.013 0.000 1.113 82 F CA -0.933 57.054 58.000 -0.021 0.000 1.059 82 F CB 0.905 39.886 39.000 -0.032 0.000 1.128 82 F HN -0.113 nan 8.300 nan 0.000 0.475 83 N N 4.527 123.340 118.700 0.189 0.000 2.439 83 N HA 0.142 4.882 4.740 0.000 0.000 0.243 83 N C 0.823 176.395 175.510 0.104 0.000 1.088 83 N CA 0.095 53.211 53.050 0.109 0.000 0.940 83 N CB 0.635 39.165 38.487 0.071 0.000 1.180 83 N HN 0.721 nan 8.380 nan 0.000 0.505 84 L N 2.011 123.287 121.223 0.088 0.000 2.265 84 L HA -0.140 4.200 4.340 0.000 0.000 0.215 84 L C 2.128 179.024 176.870 0.044 0.000 1.117 84 L CA 1.316 56.194 54.840 0.063 0.000 0.782 84 L CB -0.510 41.592 42.059 0.072 0.000 0.914 84 L HN 0.590 nan 8.230 nan 0.000 0.441 85 T N -4.437 110.142 114.554 0.042 0.000 3.081 85 T HA -0.003 4.347 4.350 0.000 0.000 0.255 85 T C 1.427 176.143 174.700 0.026 0.000 1.113 85 T CA 0.374 62.492 62.100 0.030 0.000 1.082 85 T CB 0.133 69.017 68.868 0.027 0.000 0.939 85 T HN 0.390 nan 8.240 nan 0.000 0.506 86 E N 0.237 120.457 120.200 0.033 0.000 2.251 86 E HA 0.366 4.716 4.350 0.000 0.000 0.194 86 E C 0.385 177.000 176.600 0.025 0.000 0.964 86 E CA 0.059 56.477 56.400 0.030 0.000 0.868 86 E CB 0.700 30.422 29.700 0.036 0.000 0.828 86 E HN 0.503 nan 8.360 nan 0.000 0.481 87 I N 2.731 123.317 120.570 0.027 0.000 2.410 87 I HA 0.265 4.435 4.170 0.000 0.000 0.286 87 I C -2.617 173.484 176.117 -0.027 0.000 1.009 87 I CA -2.960 58.343 61.300 0.004 0.000 1.111 87 I CB 1.669 39.679 38.000 0.018 0.000 1.262 87 I HN -0.224 nan 8.210 nan 0.000 0.443 88 P HA -0.001 nan 4.420 nan 0.000 0.263 88 P C 0.439 177.700 177.300 -0.066 0.000 1.195 88 P CA 0.224 63.306 63.100 -0.031 0.000 0.762 88 P CB 0.890 32.579 31.700 -0.018 0.000 0.799 89 E N 3.183 123.354 120.200 -0.049 0.000 2.169 89 E HA -0.288 4.062 4.350 0.000 0.000 0.202 89 E C 1.734 178.289 176.600 -0.075 0.000 1.016 89 E CA 2.140 58.496 56.400 -0.073 0.000 0.817 89 E CB -0.182 29.552 29.700 0.058 0.000 0.736 89 E HN 0.580 nan 8.360 nan 0.000 0.462 90 A N 0.590 123.416 122.820 0.011 0.000 1.933 90 A HA -0.204 4.116 4.320 0.000 0.000 0.218 90 A C 2.029 179.612 177.584 -0.001 0.000 1.175 90 A CA 1.419 53.490 52.037 0.058 0.000 0.628 90 A CB -0.391 18.632 19.000 0.039 0.000 0.814 90 A HN 0.295 nan 8.150 nan 0.000 0.444 91 Q N -0.750 119.016 119.800 -0.056 0.000 2.230 91 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 91 Q C 1.893 177.813 176.000 -0.134 0.000 0.963 91 Q CA 0.893 56.653 55.803 -0.072 0.000 0.866 91 Q CB -0.192 28.510 28.738 -0.059 0.000 0.931 91 Q HN 0.755 nan 8.270 nan 0.000 0.452 92 I N 0.169 120.583 120.570 -0.261 0.000 2.163 92 I HA -0.284 3.886 4.170 0.000 0.000 0.240 92 I C 2.019 178.021 176.117 -0.191 0.000 1.081 92 I CA 1.030 62.082 61.300 -0.413 0.000 1.353 92 I CB -0.362 37.164 38.000 -0.791 0.000 1.054 92 I HN 0.288 nan 8.210 nan 0.000 0.407 93 H N 0.196 119.282 119.070 0.027 0.000 2.456 93 H HA -0.149 4.407 4.556 0.000 0.000 0.296 93 H C 1.991 177.279 175.328 -0.067 0.000 1.079 93 H CA 1.219 57.298 56.048 0.052 0.000 1.322 93 H CB -0.210 29.575 29.762 0.039 0.000 1.388 93 H HN 0.388 nan 8.280 nan 0.000 0.538 94 E N 0.107 120.323 120.200 0.026 0.000 2.152 94 E HA -0.040 4.310 4.350 0.000 0.000 0.192 94 E C 2.488 179.062 176.600 -0.043 0.000 0.983 94 E CA 0.732 57.118 56.400 -0.024 0.000 0.818 94 E CB -0.163 29.524 29.700 -0.022 0.000 0.758 94 E HN 0.495 nan 8.360 nan 0.000 0.467 95 G N -0.347 108.415 108.800 -0.063 0.000 2.421 95 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 95 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 95 G C 1.206 176.023 174.900 -0.137 0.000 1.171 95 G CA 0.527 45.556 45.100 -0.119 0.000 0.775 95 G HN 0.204 nan 8.290 nan 0.000 0.543 96 F N 0.785 120.685 119.950 -0.084 0.000 2.146 96 F HA -0.037 4.490 4.527 0.000 0.000 0.298 96 F C 2.910 178.607 175.800 -0.172 0.000 1.096 96 F CA 1.641 59.583 58.000 -0.097 0.000 1.275 96 F CB -0.417 38.513 39.000 -0.117 0.000 1.008 96 F HN 0.192 nan 8.300 nan 0.000 0.480 97 Q N 0.350 120.088 119.800 -0.102 0.000 2.077 97 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 97 Q C 1.973 178.026 176.000 0.089 0.000 0.989 97 Q CA 1.853 57.582 55.803 -0.124 0.000 0.853 97 Q CB -0.041 28.582 28.738 -0.192 0.000 0.907 97 Q HN 0.279 nan 8.270 nan 0.000 0.418 98 E N 0.460 120.680 120.200 0.032 0.000 2.107 98 E HA -0.132 4.218 4.350 0.000 0.000 0.191 98 E C 2.034 178.659 176.600 0.042 0.000 0.982 98 E CA 0.520 56.943 56.400 0.040 0.000 0.809 98 E CB -0.370 29.333 29.700 0.005 0.000 0.756 98 E HN 0.331 nan 8.360 nan 0.000 0.459 99 L N 0.890 122.128 121.223 0.025 0.000 2.012 99 L HA -0.165 4.175 4.340 0.000 0.000 0.210 99 L C 2.216 179.134 176.870 0.079 0.000 1.073 99 L CA 1.568 56.426 54.840 0.029 0.000 0.748 99 L CB -0.581 41.472 42.059 -0.010 0.000 0.891 99 L HN 0.067 nan 8.230 nan 0.000 0.431 100 L N -0.722 120.583 121.223 0.136 0.000 2.083 100 L HA -0.196 4.144 4.340 0.000 0.000 0.209 100 L C 2.789 179.695 176.870 0.061 0.000 1.083 100 L CA 1.637 56.567 54.840 0.150 0.000 0.752 100 L CB -0.614 41.604 42.059 0.265 0.000 0.899 100 L HN 0.360 nan 8.230 nan 0.000 0.433 101 R N -0.120 120.411 120.500 0.052 0.000 2.081 101 R HA -0.157 4.183 4.340 0.000 0.000 0.235 101 R C 2.172 178.460 176.300 -0.021 0.000 1.131 101 R CA 2.060 58.127 56.100 -0.056 0.000 0.960 101 R CB -0.412 29.877 30.300 -0.019 0.000 0.856 101 R HN 0.150 nan 8.270 nan 0.000 0.436 102 T N 1.510 116.072 114.554 0.013 0.000 2.746 102 T HA -0.052 4.298 4.350 0.000 0.000 0.267 102 T C 1.729 176.443 174.700 0.024 0.000 1.039 102 T CA 1.438 63.548 62.100 0.017 0.000 1.142 102 T CB -0.116 68.767 68.868 0.024 0.000 0.866 102 T HN 0.179 nan 8.240 nan 0.000 0.444 103 L N 1.200 122.445 121.223 0.038 0.000 2.127 103 L HA -0.079 4.261 4.340 0.000 0.000 0.211 103 L C 1.998 178.891 176.870 0.039 0.000 1.089 103 L CA 0.993 55.865 54.840 0.052 0.000 0.757 103 L CB -0.525 41.579 42.059 0.074 0.000 0.899 103 L HN 0.269 nan 8.230 nan 0.000 0.434 104 N N 0.419 119.129 118.700 0.016 0.000 2.370 104 N HA -0.007 4.733 4.740 0.000 0.000 0.198 104 N C -0.035 175.473 175.510 -0.004 0.000 1.156 104 N CA 0.391 53.444 53.050 0.005 0.000 0.839 104 N CB 0.406 38.877 38.487 -0.026 0.000 0.989 104 N HN 0.546 nan 8.380 nan 0.000 0.468 105 Q N 0.995 120.794 119.800 -0.001 0.000 2.943 105 Q HA 0.293 4.633 4.340 0.000 0.000 0.327 105 Q C -2.403 173.599 176.000 0.003 0.000 0.937 105 Q CA -1.332 54.469 55.803 -0.003 0.000 0.914 105 Q CB 1.381 30.115 28.738 -0.007 0.000 1.339 105 Q HN 0.154 nan 8.270 nan 0.000 0.417 106 P HA 0.093 nan 4.420 nan 0.000 0.280 106 P C -0.383 176.912 177.300 -0.008 0.000 1.272 106 P CA -0.431 62.666 63.100 -0.004 0.000 0.819 106 P CB 1.011 32.697 31.700 -0.024 0.000 1.122 107 D N 0.055 120.452 120.400 -0.005 0.000 2.472 107 D HA -0.080 4.560 4.640 0.000 0.000 0.237 107 D C 1.238 177.529 176.300 -0.014 0.000 1.141 107 D CA 0.362 54.361 54.000 -0.002 0.000 0.875 107 D CB 0.819 41.623 40.800 0.008 0.000 1.192 107 D HN 0.319 nan 8.370 nan 0.000 0.450 108 S N 2.851 118.546 115.700 -0.009 0.000 2.441 108 S HA -0.288 4.182 4.470 0.000 0.000 0.242 108 S C 1.447 176.035 174.600 -0.020 0.000 1.018 108 S CA 1.257 59.450 58.200 -0.012 0.000 0.988 108 S CB -0.323 62.874 63.200 -0.005 0.000 0.778 108 S HN 0.702 nan 8.310 nan 0.000 0.498 109 Q N -0.240 119.548 119.800 -0.021 0.000 2.398 109 Q HA 0.351 4.691 4.340 0.000 0.000 0.204 109 Q C 0.004 175.963 176.000 -0.068 0.000 0.932 109 Q CA 0.114 55.901 55.803 -0.027 0.000 0.916 109 Q CB 0.059 28.795 28.738 -0.004 0.000 1.024 109 Q HN 0.539 nan 8.270 nan 0.000 0.504 110 L N 0.436 121.602 121.223 -0.095 0.000 2.334 110 L HA 0.286 4.626 4.340 0.000 0.000 0.276 110 L C -1.075 175.673 176.870 -0.203 0.000 1.014 110 L CA -0.360 54.358 54.840 -0.202 0.000 0.815 110 L CB 1.878 43.814 42.059 -0.204 0.000 1.268 110 L HN -0.156 nan 8.230 nan 0.000 0.428 111 Q N 4.092 123.708 119.800 -0.306 0.000 2.325 111 Q HA 0.605 4.945 4.340 0.000 0.000 0.262 111 Q C -1.739 174.111 176.000 -0.251 0.000 0.968 111 Q CA -0.654 55.044 55.803 -0.176 0.000 0.877 111 Q CB 1.926 30.628 28.738 -0.061 0.000 1.253 111 Q HN 0.574 nan 8.270 nan 0.000 0.448 112 L N 2.465 123.650 121.223 -0.065 0.000 2.580 112 L HA 0.503 4.843 4.340 0.000 0.000 0.266 112 L C -1.543 175.397 176.870 0.116 0.000 0.955 112 L CA 0.182 55.030 54.840 0.013 0.000 0.886 112 L CB 2.411 44.466 42.059 -0.007 0.000 1.263 112 L HN 0.498 nan 8.230 nan 0.000 0.406 113 T N 2.004 116.687 114.554 0.215 0.000 2.896 113 T HA 0.896 5.246 4.350 0.000 0.000 0.297 113 T C -0.748 174.060 174.700 0.181 0.000 1.108 113 T CA -0.349 61.873 62.100 0.204 0.000 1.004 113 T CB 2.026 71.058 68.868 0.273 0.000 1.159 113 T HN 0.757 nan 8.240 nan 0.000 0.499 114 T N -1.494 113.075 114.554 0.024 0.000 2.900 114 T HA 0.846 5.196 4.350 0.000 0.000 0.303 114 T C -0.586 173.839 174.700 -0.460 0.000 1.142 114 T CA -0.885 61.090 62.100 -0.208 0.000 1.007 114 T CB 2.033 70.874 68.868 -0.045 0.000 1.156 114 T HN 1.014 nan 8.240 nan 0.000 0.490 115 G N 1.277 109.522 108.800 -0.925 0.000 2.746 115 G HA2 0.598 4.558 3.960 0.000 0.000 0.297 115 G HA3 0.598 4.558 3.960 0.000 0.000 0.297 115 G C -1.741 173.098 174.900 -0.101 0.000 1.426 115 G CA -0.828 43.952 45.100 -0.534 0.000 0.989 115 G HN 0.745 nan 8.290 nan 0.000 0.520 116 N N -0.292 118.504 118.700 0.160 0.000 2.321 116 N HA 0.740 5.480 4.740 0.000 0.000 0.299 116 N C -0.369 175.288 175.510 0.245 0.000 1.048 116 N CA -0.303 52.870 53.050 0.205 0.000 0.836 116 N CB 2.475 41.031 38.487 0.116 0.000 1.269 116 N HN 0.840 nan 8.380 nan 0.000 0.486 117 G N 0.995 109.922 108.800 0.212 0.000 2.740 117 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 117 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 117 G C -1.187 173.718 174.900 0.009 0.000 1.439 117 G CA -0.441 44.656 45.100 -0.005 0.000 1.066 117 G HN 0.376 nan 8.290 nan 0.000 0.527 118 L N 1.729 122.847 121.223 -0.175 0.000 2.282 118 L HA 0.553 4.893 4.340 0.000 0.000 0.288 118 L C -0.913 175.900 176.870 -0.096 0.000 1.033 118 L CA -0.800 54.008 54.840 -0.052 0.000 0.807 118 L CB 1.169 43.131 42.059 -0.162 0.000 1.209 118 L HN 0.440 nan 8.230 nan 0.000 0.423 119 F N 5.086 125.188 119.950 0.254 0.000 2.325 119 F HA 0.413 4.940 4.527 0.000 0.000 0.369 119 F C -0.026 176.032 175.800 0.430 0.000 1.095 119 F CA -0.423 57.777 58.000 0.334 0.000 1.082 119 F CB 0.914 40.147 39.000 0.388 0.000 1.289 119 F HN 0.168 nan 8.300 nan 0.000 0.462 120 L N 2.332 123.785 121.223 0.384 0.000 2.360 120 L HA 0.604 4.944 4.340 0.000 0.000 0.271 120 L C 0.405 177.494 176.870 0.366 0.000 1.057 120 L CA -0.943 54.121 54.840 0.374 0.000 0.803 120 L CB 1.475 43.637 42.059 0.171 0.000 1.207 120 L HN 0.507 nan 8.230 nan 0.000 0.445 121 S N -0.202 115.762 115.700 0.439 0.000 2.585 121 S HA 0.296 4.766 4.470 0.000 0.000 0.277 121 S C -0.244 174.457 174.600 0.169 0.000 1.241 121 S CA -0.991 57.403 58.200 0.323 0.000 1.041 121 S CB 0.912 64.410 63.200 0.497 0.000 0.987 121 S HN 0.590 nan 8.310 nan 0.000 0.512 122 E N 1.360 121.619 120.200 0.099 0.000 2.558 122 E HA 0.363 4.713 4.350 0.000 0.000 0.255 122 E C 1.162 177.806 176.600 0.074 0.000 0.968 122 E CA 0.753 57.193 56.400 0.067 0.000 0.939 122 E CB -0.163 29.562 29.700 0.043 0.000 0.921 122 E HN 1.033 nan 8.360 nan 0.000 0.477 123 G N 2.698 111.534 108.800 0.059 0.000 3.035 123 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 123 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 123 G C -0.095 174.841 174.900 0.060 0.000 1.524 123 G CA -0.457 44.675 45.100 0.053 0.000 1.038 123 G HN 0.868 nan 8.290 nan 0.000 0.561 124 L N 0.245 121.511 121.223 0.071 0.000 3.469 124 L HA -0.006 4.334 4.340 0.000 0.000 0.552 124 L C 0.504 177.406 176.870 0.053 0.000 1.007 124 L CA 1.622 56.507 54.840 0.075 0.000 1.100 124 L CB -0.604 41.526 42.059 0.118 0.000 0.965 124 L HN 1.311 nan 8.230 nan 0.000 0.634 125 K N 5.839 126.260 120.400 0.035 0.000 2.315 125 K HA 0.443 4.763 4.320 0.000 0.000 0.291 125 K C -0.499 176.112 176.600 0.018 0.000 1.074 125 K CA -0.159 56.142 56.287 0.022 0.000 0.936 125 K CB 0.244 32.753 32.500 0.015 0.000 1.049 125 K HN 0.628 nan 8.250 nan 0.000 0.471 126 L N 4.280 125.515 121.223 0.020 0.000 2.418 126 L HA 0.299 4.639 4.340 0.000 0.000 0.265 126 L C -0.056 176.829 176.870 0.024 0.000 1.143 126 L CA -1.331 53.522 54.840 0.022 0.000 0.809 126 L CB 1.413 43.502 42.059 0.050 0.000 1.124 126 L HN 0.347 nan 8.230 nan 0.000 0.456 127 V N 2.367 122.295 119.914 0.023 0.000 2.599 127 V HA -0.089 4.031 4.120 0.000 0.000 0.300 127 V C 0.959 177.086 176.094 0.056 0.000 1.034 127 V CA 0.065 62.381 62.300 0.027 0.000 1.115 127 V CB 0.678 32.508 31.823 0.013 0.000 0.934 127 V HN 0.763 nan 8.190 nan 0.000 0.485 128 D N 3.302 123.716 120.400 0.023 0.000 2.144 128 D HA -0.148 4.492 4.640 0.000 0.000 0.199 128 D C 1.918 178.220 176.300 0.003 0.000 0.984 128 D CA 1.195 55.199 54.000 0.006 0.000 0.834 128 D CB 0.179 40.974 40.800 -0.008 0.000 0.955 128 D HN 0.618 nan 8.370 nan 0.000 0.465 129 K N 0.013 120.424 120.400 0.018 0.000 2.097 129 K HA -0.159 4.161 4.320 0.000 0.000 0.206 129 K C 2.124 178.739 176.600 0.024 0.000 1.049 129 K CA 0.593 56.886 56.287 0.010 0.000 0.933 129 K CB -0.211 32.299 32.500 0.016 0.000 0.717 129 K HN 0.015 nan 8.250 nan 0.000 0.442 130 F N 1.776 121.669 119.950 -0.095 0.000 2.102 130 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 130 F C 1.882 177.601 175.800 -0.136 0.000 1.105 130 F CA 1.278 59.204 58.000 -0.124 0.000 1.239 130 F CB -0.423 38.492 39.000 -0.141 0.000 0.991 130 F HN -0.022 nan 8.300 nan 0.000 0.474 131 L N 0.427 121.531 121.223 -0.199 0.000 2.046 131 L HA -0.226 4.114 4.340 0.000 0.000 0.208 131 L C 2.620 179.322 176.870 -0.281 0.000 1.077 131 L CA 2.042 56.694 54.840 -0.312 0.000 0.747 131 L CB -0.681 41.292 42.059 -0.142 0.000 0.896 131 L HN 0.403 nan 8.230 nan 0.000 0.432 132 E N -1.185 118.907 120.200 -0.180 0.000 2.208 132 E HA -0.219 4.131 4.350 0.000 0.000 0.193 132 E C 1.259 177.758 176.600 -0.170 0.000 0.988 132 E CA 1.181 57.492 56.400 -0.148 0.000 0.828 132 E CB -0.163 29.481 29.700 -0.094 0.000 0.763 132 E HN 0.454 nan 8.360 nan 0.000 0.478 133 D N 1.408 121.685 120.400 -0.204 0.000 2.103 133 D HA -0.125 4.515 4.640 0.000 0.000 0.199 133 D C 2.326 178.496 176.300 -0.216 0.000 0.978 133 D CA 1.947 55.832 54.000 -0.192 0.000 0.829 133 D CB -0.098 40.598 40.800 -0.172 0.000 0.981 133 D HN 0.300 nan 8.370 nan 0.000 0.464 134 V N -0.583 119.108 119.914 -0.373 0.000 2.594 134 V HA -0.143 3.977 4.120 0.000 0.000 0.253 134 V C 2.146 178.124 176.094 -0.195 0.000 1.069 134 V CA 1.401 63.515 62.300 -0.311 0.000 1.082 134 V CB -0.543 30.930 31.823 -0.583 0.000 0.680 134 V HN -0.022 nan 8.190 nan 0.000 0.469 135 K N 0.772 121.040 120.400 -0.220 0.000 2.031 135 K HA -0.129 4.191 4.320 0.000 0.000 0.205 135 K C 2.364 178.880 176.600 -0.139 0.000 1.049 135 K CA 1.846 58.038 56.287 -0.159 0.000 0.939 135 K CB -0.130 32.278 32.500 -0.154 0.000 0.717 135 K HN 0.611 nan 8.250 nan 0.000 0.438 136 K N 0.048 120.356 120.400 -0.153 0.000 2.044 136 K HA -0.068 4.252 4.320 0.000 0.000 0.204 136 K C 1.795 178.219 176.600 -0.294 0.000 1.049 136 K CA 0.796 56.986 56.287 -0.161 0.000 0.945 136 K CB 0.114 32.545 32.500 -0.116 0.000 0.724 136 K HN -0.029 nan 8.250 nan 0.000 0.440 137 L N 0.251 121.301 121.223 -0.288 0.000 2.240 137 L HA -0.013 4.327 4.340 0.000 0.000 0.211 137 L C 1.149 177.539 176.870 -0.800 0.000 1.106 137 L CA 1.556 56.125 54.840 -0.452 0.000 0.793 137 L CB -0.629 41.236 42.059 -0.324 0.000 0.927 137 L HN 0.247 nan 8.230 nan 0.000 0.446 138 Y N -1.775 118.296 120.300 -0.381 0.000 2.557 138 Y HA 0.222 4.772 4.550 0.000 0.000 0.247 138 Y C 0.445 176.218 175.900 -0.212 0.000 1.164 138 Y CA -0.881 57.047 58.100 -0.286 0.000 1.218 138 Y CB -0.151 38.197 38.460 -0.186 0.000 1.210 138 Y HN 0.238 nan 8.280 nan 0.000 0.529 139 H N -1.101 117.975 119.070 0.010 0.000 2.776 139 H HA -0.192 4.364 4.556 0.000 0.000 0.300 139 H C 0.684 176.011 175.328 -0.001 0.000 1.161 139 H CA 0.843 56.887 56.048 -0.006 0.000 1.147 139 H CB -1.507 28.257 29.762 0.003 0.000 1.366 139 H HN 0.288 nan 8.280 nan 0.000 0.397 140 S N 0.203 115.921 115.700 0.030 0.000 2.576 140 S HA 0.231 4.701 4.470 0.000 0.000 0.276 140 S C 0.618 175.156 174.600 -0.102 0.000 1.339 140 S CA -0.437 57.748 58.200 -0.024 0.000 1.039 140 S CB 1.194 64.330 63.200 -0.107 0.000 0.902 140 S HN 0.406 nan 8.310 nan 0.000 0.516 141 E N 1.096 121.212 120.200 -0.139 0.000 2.250 141 E HA 0.692 5.042 4.350 0.000 0.000 0.265 141 E C -0.757 175.474 176.600 -0.615 0.000 1.033 141 E CA -0.899 55.293 56.400 -0.348 0.000 0.888 141 E CB 1.453 30.982 29.700 -0.286 0.000 1.151 141 E HN 0.649 nan 8.360 nan 0.000 0.412 142 A N 1.599 123.862 122.820 -0.929 0.000 2.427 142 A HA 0.645 4.965 4.320 0.000 0.000 0.298 142 A C -1.598 175.354 177.584 -1.053 0.000 1.036 142 A CA -0.603 50.938 52.037 -0.825 0.000 0.701 142 A CB 0.514 19.254 19.000 -0.433 0.000 1.250 142 A HN 0.442 nan 8.150 nan 0.000 0.412 143 F N 0.120 119.832 119.950 -0.396 0.000 2.611 143 F HA 0.757 5.284 4.527 0.000 0.000 0.324 143 F C 0.576 176.273 175.800 -0.171 0.000 1.061 143 F CA -0.534 57.271 58.000 -0.325 0.000 0.954 143 F CB 2.565 41.244 39.000 -0.536 0.000 1.301 143 F HN 0.410 nan 8.300 nan 0.000 0.482 144 T N 1.993 116.616 114.554 0.114 0.000 2.856 144 T HA 0.750 5.100 4.350 0.000 0.000 0.283 144 T C -0.932 173.794 174.700 0.044 0.000 1.008 144 T CA -0.631 61.513 62.100 0.073 0.000 0.997 144 T CB 1.677 70.570 68.868 0.042 0.000 0.992 144 T HN 0.665 nan 8.240 nan 0.000 0.454 145 V N 0.403 120.288 119.914 -0.049 0.000 3.178 145 V HA 0.743 4.863 4.120 0.000 0.000 0.302 145 V C -1.298 174.615 176.094 -0.301 0.000 1.262 145 V CA -1.325 60.856 62.300 -0.197 0.000 1.030 145 V CB 2.250 33.876 31.823 -0.329 0.000 1.074 145 V HN 0.729 nan 8.190 nan 0.000 0.438 146 N N 1.132 119.687 118.700 -0.241 0.000 2.485 146 N HA 0.476 5.216 4.740 0.000 0.000 0.243 146 N C -0.176 175.234 175.510 -0.167 0.000 0.987 146 N CA -0.714 52.255 53.050 -0.135 0.000 0.940 146 N CB 0.572 39.033 38.487 -0.044 0.000 1.122 146 N HN 0.645 nan 8.380 nan 0.000 0.509 147 F N 1.393 121.382 119.950 0.065 0.000 2.771 147 F HA 0.215 4.742 4.527 0.000 0.000 0.299 147 F C 2.177 178.000 175.800 0.038 0.000 1.177 147 F CA 0.361 58.394 58.000 0.055 0.000 1.450 147 F CB -0.122 38.917 39.000 0.065 0.000 1.114 147 F HN 0.662 nan 8.300 nan 0.000 0.587 148 G N -1.201 107.690 108.800 0.153 0.000 2.422 148 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 148 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 148 G C 0.629 175.570 174.900 0.069 0.000 1.140 148 G CA 0.449 45.609 45.100 0.101 0.000 0.775 148 G HN 0.210 nan 8.290 nan 0.000 0.545 149 D N 0.385 120.812 120.400 0.045 0.000 2.524 149 D HA 0.249 4.889 4.640 0.000 0.000 0.222 149 D C 1.438 177.757 176.300 0.031 0.000 1.142 149 D CA -0.162 53.853 54.000 0.024 0.000 0.973 149 D CB 0.385 41.184 40.800 -0.001 0.000 1.025 149 D HN -0.045 nan 8.370 nan 0.000 0.519 150 T N 1.696 116.284 114.554 0.057 0.000 2.570 150 T HA -0.235 4.115 4.350 0.000 0.000 0.266 150 T C 1.531 176.249 174.700 0.030 0.000 1.071 150 T CA 1.394 63.536 62.100 0.070 0.000 1.172 150 T CB -0.029 68.877 68.868 0.064 0.000 0.864 150 T HN 0.323 nan 8.240 nan 0.000 0.421 151 E N 0.905 121.112 120.200 0.011 0.000 2.130 151 E HA -0.135 4.215 4.350 0.000 0.000 0.196 151 E C 2.456 179.043 176.600 -0.021 0.000 0.998 151 E CA 1.930 58.325 56.400 -0.008 0.000 0.806 151 E CB -0.339 29.356 29.700 -0.008 0.000 0.738 151 E HN 0.719 nan 8.360 nan 0.000 0.459 152 E N -0.252 119.935 120.200 -0.021 0.000 2.076 152 E HA 0.105 4.455 4.350 0.000 0.000 0.190 152 E C 2.096 178.662 176.600 -0.057 0.000 0.979 152 E CA 1.179 57.557 56.400 -0.036 0.000 0.807 152 E CB -0.915 28.765 29.700 -0.032 0.000 0.761 152 E HN 0.361 nan 8.360 nan 0.000 0.454 153 A N 0.745 123.527 122.820 -0.063 0.000 1.898 153 A HA -0.099 4.221 4.320 0.000 0.000 0.216 153 A C 2.279 179.806 177.584 -0.096 0.000 1.181 153 A CA 2.036 54.006 52.037 -0.112 0.000 0.620 153 A CB -0.322 18.587 19.000 -0.152 0.000 0.819 153 A HN 0.403 nan 8.150 nan 0.000 0.442 154 K N -0.140 120.228 120.400 -0.054 0.000 2.097 154 K HA -0.163 4.157 4.320 0.000 0.000 0.206 154 K C 2.327 178.855 176.600 -0.119 0.000 1.049 154 K CA 1.689 57.920 56.287 -0.094 0.000 0.933 154 K CB -0.118 32.342 32.500 -0.067 0.000 0.717 154 K HN 0.288 nan 8.250 nan 0.000 0.442 155 K N 0.608 120.956 120.400 -0.086 0.000 2.057 155 K HA -0.152 4.168 4.320 0.000 0.000 0.207 155 K C 2.034 178.585 176.600 -0.082 0.000 1.049 155 K CA 1.864 58.106 56.287 -0.075 0.000 0.931 155 K CB -0.272 32.196 32.500 -0.053 0.000 0.714 155 K HN 0.445 nan 8.250 nan 0.000 0.440 156 Q N -0.400 119.344 119.800 -0.093 0.000 1.993 156 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 156 Q C 2.316 178.252 176.000 -0.107 0.000 0.984 156 Q CA 2.253 58.011 55.803 -0.075 0.000 0.837 156 Q CB -0.339 28.373 28.738 -0.043 0.000 0.902 156 Q HN 0.476 nan 8.270 nan 0.000 0.423 157 I N 1.364 121.738 120.570 -0.327 0.000 2.151 157 I HA -0.342 3.828 4.170 0.000 0.000 0.243 157 I C 1.912 177.959 176.117 -0.117 0.000 1.080 157 I CA 1.026 62.042 61.300 -0.474 0.000 1.339 157 I CB -0.498 37.127 38.000 -0.626 0.000 1.039 157 I HN 0.265 nan 8.210 nan 0.000 0.409 158 N N 0.769 119.392 118.700 -0.129 0.000 2.223 158 N HA -0.176 4.564 4.740 0.000 0.000 0.185 158 N C 1.386 176.878 175.510 -0.031 0.000 1.016 158 N CA 1.368 54.373 53.050 -0.074 0.000 0.863 158 N CB -0.401 38.029 38.487 -0.095 0.000 0.983 158 N HN 0.402 nan 8.380 nan 0.000 0.429 159 D N -0.256 120.131 120.400 -0.021 0.000 2.149 159 D HA -0.125 4.515 4.640 0.000 0.000 0.201 159 D C 1.797 178.095 176.300 -0.003 0.000 0.972 159 D CA 0.449 54.436 54.000 -0.022 0.000 0.835 159 D CB -0.360 40.426 40.800 -0.023 0.000 0.966 159 D HN 0.302 nan 8.370 nan 0.000 0.476 160 Y N 1.857 122.127 120.300 -0.051 0.000 2.097 160 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 160 Y C 2.174 178.041 175.900 -0.055 0.000 1.152 160 Y CA 1.344 59.443 58.100 -0.001 0.000 1.136 160 Y CB -0.403 38.163 38.460 0.176 0.000 0.975 160 Y HN -0.213 nan 8.280 nan 0.000 0.498 161 V N 0.701 120.624 119.914 0.015 0.000 2.427 161 V HA -0.247 3.873 4.120 0.000 0.000 0.248 161 V C 2.369 178.331 176.094 -0.221 0.000 1.051 161 V CA 2.141 64.383 62.300 -0.096 0.000 1.048 161 V CB -0.635 31.250 31.823 0.104 0.000 0.666 161 V HN 0.503 nan 8.190 nan 0.000 0.456 162 E N 0.950 121.060 120.200 -0.149 0.000 2.047 162 E HA -0.237 4.113 4.350 0.000 0.000 0.191 162 E C 2.428 178.891 176.600 -0.228 0.000 0.987 162 E CA 1.788 58.102 56.400 -0.145 0.000 0.799 162 E CB -0.119 29.524 29.700 -0.094 0.000 0.752 162 E HN 0.588 nan 8.360 nan 0.000 0.449 163 K N 0.544 120.788 120.400 -0.259 0.000 2.057 163 K HA -0.062 4.258 4.320 0.000 0.000 0.207 163 K C 2.207 178.537 176.600 -0.451 0.000 1.049 163 K CA 1.508 57.622 56.287 -0.288 0.000 0.931 163 K CB -1.626 30.739 32.500 -0.224 0.000 0.714 163 K HN 0.373 nan 8.250 nan 0.000 0.440 164 G N 0.931 109.292 108.800 -0.731 0.000 2.418 164 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 164 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 164 G C 1.778 176.197 174.900 -0.801 0.000 1.158 164 G CA 1.828 46.157 45.100 -1.285 0.000 0.771 164 G HN 0.737 nan 8.290 nan 0.000 0.545 165 T N -1.907 112.361 114.554 -0.476 0.000 3.244 165 T HA 0.290 4.640 4.350 0.000 0.000 0.254 165 T C 0.706 175.261 174.700 -0.242 0.000 1.024 165 T CA 0.208 62.250 62.100 -0.097 0.000 0.920 165 T CB -0.199 68.740 68.868 0.118 0.000 1.042 165 T HN 0.459 nan 8.240 nan 0.000 0.572 166 Q N 0.412 119.925 119.800 -0.478 0.000 2.439 166 Q HA -0.251 4.090 4.340 0.000 0.000 0.325 166 Q C 1.257 177.155 176.000 -0.171 0.000 1.372 166 Q CA 0.544 56.098 55.803 -0.414 0.000 0.909 166 Q CB -2.048 26.268 28.738 -0.703 0.000 1.167 166 Q HN 1.057 nan 8.270 nan 0.000 0.418 167 G N -0.519 108.207 108.800 -0.123 0.000 2.245 167 G HA2 -0.394 3.566 3.960 0.000 0.000 0.264 167 G HA3 -0.394 3.566 3.960 0.000 0.000 0.264 167 G C 0.830 175.731 174.900 0.002 0.000 0.985 167 G CA 0.697 45.765 45.100 -0.054 0.000 0.625 167 G HN 0.412 nan 8.290 nan 0.000 0.536 168 K N -0.348 120.086 120.400 0.056 0.000 2.148 168 K HA 0.144 4.464 4.320 0.000 0.000 0.204 168 K C 0.915 177.558 176.600 0.072 0.000 1.050 168 K CA 0.989 57.334 56.287 0.098 0.000 0.942 168 K CB 0.188 32.804 32.500 0.194 0.000 0.724 168 K HN 0.505 nan 8.250 nan 0.000 0.446 169 I N 1.264 121.867 120.570 0.056 0.000 2.448 169 I HA 0.015 4.185 4.170 0.000 0.000 0.281 169 I C 0.586 176.707 176.117 0.006 0.000 1.027 169 I CA -0.361 60.965 61.300 0.043 0.000 1.111 169 I CB 1.967 40.013 38.000 0.076 0.000 1.236 169 I HN -0.205 nan 8.210 nan 0.000 0.452 170 V N 0.824 120.735 119.914 -0.005 0.000 3.645 170 V HA 0.204 4.324 4.120 0.000 0.000 0.275 170 V C 0.542 176.616 176.094 -0.033 0.000 1.356 170 V CA 0.422 62.707 62.300 -0.025 0.000 1.051 170 V CB 0.128 31.935 31.823 -0.027 0.000 0.828 170 V HN 0.769 nan 8.190 nan 0.000 0.441 171 D N 0.025 120.408 120.400 -0.028 0.000 2.891 171 D HA 0.141 4.781 4.640 0.000 0.000 0.312 171 D C 1.290 177.557 176.300 -0.054 0.000 1.354 171 D CA -0.424 53.550 54.000 -0.044 0.000 0.838 171 D CB 1.012 41.792 40.800 -0.034 0.000 1.117 171 D HN 0.293 nan 8.370 nan 0.000 0.473 172 L N 0.574 121.763 121.223 -0.055 0.000 1.971 172 L HA -0.104 4.236 4.340 0.000 0.000 0.215 172 L C 0.338 177.113 176.870 -0.159 0.000 1.072 172 L CA 1.699 56.504 54.840 -0.059 0.000 0.758 172 L CB -0.132 41.910 42.059 -0.027 0.000 0.889 172 L HN 0.025 nan 8.230 nan 0.000 0.433 173 V N 0.480 120.217 119.914 -0.294 0.000 2.348 173 V HA 0.139 4.259 4.120 0.000 0.000 0.270 173 V C 1.050 177.008 176.094 -0.227 0.000 1.037 173 V CA -0.230 61.802 62.300 -0.447 0.000 0.872 173 V CB 0.763 32.151 31.823 -0.726 0.000 1.002 173 V HN 0.200 nan 8.190 nan 0.000 0.464 174 K N 2.335 122.651 120.400 -0.140 0.000 2.308 174 K HA 0.141 4.461 4.320 0.000 0.000 0.197 174 K C 0.269 176.839 176.600 -0.049 0.000 1.049 174 K CA 0.357 56.601 56.287 -0.072 0.000 0.991 174 K CB 0.219 32.698 32.500 -0.035 0.000 0.836 174 K HN 0.953 nan 8.250 nan 0.000 0.500 175 E N 0.266 120.444 120.200 -0.037 0.000 2.260 175 E HA 0.543 4.893 4.350 0.000 0.000 0.266 175 E C -1.369 175.256 176.600 0.042 0.000 0.887 175 E CA -0.893 55.512 56.400 0.008 0.000 0.777 175 E CB 1.258 30.979 29.700 0.035 0.000 1.205 175 E HN -0.011 nan 8.360 nan 0.000 0.414 176 L N 2.330 123.580 121.223 0.045 0.000 2.333 176 L HA 0.443 4.783 4.340 0.000 0.000 0.280 176 L C -0.537 176.381 176.870 0.080 0.000 1.004 176 L CA -0.463 54.436 54.840 0.099 0.000 0.820 176 L CB 1.565 43.686 42.059 0.104 0.000 1.247 176 L HN 0.701 nan 8.230 nan 0.000 0.416 177 D N 3.388 123.823 120.400 0.059 0.000 2.414 177 D HA 0.110 4.750 4.640 0.000 0.000 0.242 177 D C 1.070 177.383 176.300 0.022 0.000 1.129 177 D CA 0.462 54.473 54.000 0.018 0.000 0.885 177 D CB 1.569 42.354 40.800 -0.025 0.000 1.198 177 D HN 0.750 nan 8.370 nan 0.000 0.437 178 R N 2.954 123.473 120.500 0.033 0.000 2.092 178 R HA -0.116 4.224 4.340 0.000 0.000 0.231 178 R C 1.351 177.679 176.300 0.047 0.000 1.119 178 R CA 1.542 57.678 56.100 0.059 0.000 0.970 178 R CB -0.678 29.650 30.300 0.047 0.000 0.864 178 R HN 0.591 nan 8.270 nan 0.000 0.440 179 D N 0.435 120.833 120.400 -0.002 0.000 2.328 179 D HA 0.028 4.668 4.640 0.000 0.000 0.226 179 D C -0.261 175.980 176.300 -0.098 0.000 1.066 179 D CA 0.329 54.316 54.000 -0.022 0.000 0.861 179 D CB -0.076 40.709 40.800 -0.025 0.000 0.912 179 D HN 0.301 nan 8.370 nan 0.000 0.521 180 T N 0.800 115.237 114.554 -0.194 0.000 2.822 180 T HA 0.014 4.364 4.350 0.000 0.000 0.288 180 T C 1.768 176.165 174.700 -0.505 0.000 0.991 180 T CA -0.079 61.747 62.100 -0.457 0.000 1.176 180 T CB 1.641 70.051 68.868 -0.764 0.000 0.951 180 T HN -0.143 nan 8.240 nan 0.000 0.526 181 V N 4.004 123.716 119.914 -0.337 0.000 2.599 181 V HA 0.224 4.344 4.120 0.000 0.000 0.245 181 V C 0.288 176.429 176.094 0.078 0.000 1.046 181 V CA 1.020 63.272 62.300 -0.081 0.000 1.065 181 V CB -0.430 31.387 31.823 -0.009 0.000 0.703 181 V HN 0.907 nan 8.190 nan 0.000 0.464 182 F N -1.450 118.394 119.950 -0.176 0.000 2.693 182 F HA 0.854 5.380 4.527 -0.000 0.000 0.309 182 F C -0.920 174.855 175.800 -0.041 0.000 1.129 182 F CA -1.335 56.675 58.000 0.016 0.000 0.948 182 F CB 1.019 40.071 39.000 0.086 0.000 1.315 182 F HN -0.128 nan 8.300 nan 0.000 0.447 183 A N 2.908 126.092 122.820 0.607 0.000 2.414 183 A HA 0.777 5.097 4.320 0.000 0.000 0.306 183 A C -2.258 175.667 177.584 0.568 0.000 1.054 183 A CA -0.784 51.489 52.037 0.393 0.000 0.724 183 A CB 1.695 20.951 19.000 0.427 0.000 1.267 183 A HN 1.159 nan 8.150 nan 0.000 0.418 184 L N 2.933 124.369 121.223 0.356 0.000 2.305 184 L HA 0.766 5.106 4.340 0.000 0.000 0.284 184 L C -1.385 175.649 176.870 0.275 0.000 1.013 184 L CA -0.591 54.427 54.840 0.298 0.000 0.819 184 L CB 1.573 43.748 42.059 0.193 0.000 1.227 184 L HN 0.512 nan 8.230 nan 0.000 0.417 185 V N 3.750 123.883 119.914 0.365 0.000 2.789 185 V HA 0.614 4.734 4.120 0.000 0.000 0.311 185 V C -0.988 175.365 176.094 0.432 0.000 1.073 185 V CA -0.680 61.880 62.300 0.433 0.000 0.921 185 V CB 2.238 34.400 31.823 0.565 0.000 1.009 185 V HN 0.947 nan 8.190 nan 0.000 0.426 186 N N 1.930 120.878 118.700 0.412 0.000 2.610 186 N HA 0.730 5.470 4.740 0.000 0.000 0.264 186 N C -1.332 174.413 175.510 0.391 0.000 1.348 186 N CA -0.812 52.449 53.050 0.352 0.000 0.819 186 N CB 2.118 40.718 38.487 0.188 0.000 1.521 186 N HN 0.688 nan 8.380 nan 0.000 0.497 187 Y N -0.992 119.469 120.300 0.268 0.000 2.597 187 Y HA 0.768 5.318 4.550 0.000 0.000 0.340 187 Y C -1.615 174.414 175.900 0.216 0.000 1.097 187 Y CA -1.449 56.786 58.100 0.225 0.000 1.037 187 Y CB 1.330 39.883 38.460 0.154 0.000 1.305 187 Y HN 0.730 nan 8.280 nan 0.000 0.463 188 I N 3.423 124.229 120.570 0.393 0.000 2.569 188 I HA 0.599 4.769 4.170 0.000 0.000 0.290 188 I C -2.244 174.139 176.117 0.444 0.000 1.088 188 I CA -0.969 60.523 61.300 0.320 0.000 1.047 188 I CB 1.653 39.781 38.000 0.214 0.000 1.237 188 I HN 0.746 nan 8.210 nan 0.000 0.421 189 F N 8.483 128.606 119.950 0.287 0.000 2.520 189 F HA 0.679 5.206 4.527 0.000 0.000 0.322 189 F C -1.934 174.008 175.800 0.237 0.000 1.103 189 F CA -0.751 57.394 58.000 0.242 0.000 0.926 189 F CB 1.691 40.808 39.000 0.196 0.000 1.154 189 F HN 0.375 nan 8.300 nan 0.000 0.453 190 F N 6.147 125.554 119.950 -0.904 0.000 2.581 190 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 190 F C -1.678 173.627 175.800 -0.824 0.000 1.113 190 F CA -0.703 56.909 58.000 -0.647 0.000 0.935 190 F CB 1.614 40.407 39.000 -0.345 0.000 1.232 190 F HN 0.510 nan 8.300 nan 0.000 0.445 191 K N 4.220 124.044 120.400 -0.959 0.000 2.656 191 K HA 0.657 4.977 4.320 0.000 0.000 0.253 191 K C -1.378 174.768 176.600 -0.757 0.000 1.002 191 K CA -0.558 55.370 56.287 -0.597 0.000 0.880 191 K CB 1.501 33.840 32.500 -0.269 0.000 1.232 191 K HN 0.946 nan 8.250 nan 0.000 0.456 192 G N 2.925 111.350 108.800 -0.626 0.000 2.574 192 G HA2 0.475 4.435 3.960 0.000 0.000 0.299 192 G HA3 0.475 4.435 3.960 0.000 0.000 0.299 192 G C -1.421 173.369 174.900 -0.184 0.000 1.298 192 G CA -0.767 44.029 45.100 -0.507 0.000 0.952 192 G HN 0.423 nan 8.290 nan 0.000 0.477 193 K N 0.281 120.657 120.400 -0.040 0.000 2.164 193 K HA 0.299 4.619 4.320 0.000 0.000 0.258 193 K C -0.835 175.857 176.600 0.154 0.000 0.951 193 K CA -0.541 55.753 56.287 0.012 0.000 0.844 193 K CB 2.163 34.689 32.500 0.042 0.000 1.099 193 K HN 0.559 nan 8.250 nan 0.000 0.435 194 W N 1.741 123.169 121.300 0.213 0.000 2.158 194 W HA -0.013 4.647 4.660 0.000 0.000 0.339 194 W C 1.580 178.121 176.519 0.036 0.000 1.294 194 W CA 0.004 57.401 57.345 0.088 0.000 1.231 194 W CB 0.410 29.884 29.460 0.022 0.000 1.143 194 W HN 0.758 nan 8.180 nan 0.000 0.571 195 E N 1.058 121.433 120.200 0.291 0.000 2.208 195 E HA -0.137 4.213 4.350 0.000 0.000 0.193 195 E C 0.477 177.115 176.600 0.063 0.000 0.988 195 E CA 0.862 57.346 56.400 0.141 0.000 0.828 195 E CB 0.240 30.001 29.700 0.101 0.000 0.763 195 E HN 0.182 nan 8.360 nan 0.000 0.478 196 R N 0.869 121.382 120.500 0.022 0.000 2.513 196 R HA 0.312 4.652 4.340 0.000 0.000 0.283 196 R C -2.651 173.529 176.300 -0.201 0.000 1.535 196 R CA -2.121 53.906 56.100 -0.122 0.000 1.315 196 R CB 1.310 31.460 30.300 -0.249 0.000 1.163 196 R HN 0.056 nan 8.270 nan 0.000 0.573 197 P HA 0.100 nan 4.420 nan 0.000 0.271 197 P C -0.619 176.574 177.300 -0.178 0.000 1.233 197 P CA -0.037 63.076 63.100 0.022 0.000 0.789 197 P CB 0.513 32.308 31.700 0.158 0.000 0.951 198 F N -0.534 119.448 119.950 0.054 0.000 2.408 198 F HA 0.318 4.845 4.527 0.000 0.000 0.325 198 F C 1.165 176.983 175.800 0.029 0.000 1.082 198 F CA -0.308 57.692 58.000 0.001 0.000 1.032 198 F CB 0.794 39.779 39.000 -0.025 0.000 1.259 198 F HN 0.198 nan 8.300 nan 0.000 0.503 199 E N 0.578 120.907 120.200 0.215 0.000 2.146 199 E HA 0.238 4.588 4.350 0.000 0.000 0.282 199 E C 0.538 177.202 176.600 0.107 0.000 0.989 199 E CA -0.339 56.135 56.400 0.123 0.000 0.799 199 E CB 1.573 31.316 29.700 0.072 0.000 1.088 199 E HN 0.456 nan 8.360 nan 0.000 0.397 200 V N 5.155 125.124 119.914 0.091 0.000 2.324 200 V HA -0.351 3.769 4.120 0.000 0.000 0.250 200 V C 2.172 178.288 176.094 0.037 0.000 1.060 200 V CA 2.379 64.716 62.300 0.062 0.000 1.042 200 V CB -0.649 31.208 31.823 0.057 0.000 0.650 200 V HN 0.724 nan 8.190 nan 0.000 0.450 201 K N -0.067 120.354 120.400 0.035 0.000 2.442 201 K HA -0.180 4.140 4.320 0.000 0.000 0.198 201 K C 0.902 177.512 176.600 0.016 0.000 1.044 201 K CA 1.910 58.211 56.287 0.022 0.000 0.948 201 K CB -0.266 32.246 32.500 0.021 0.000 0.762 201 K HN 0.376 nan 8.250 nan 0.000 0.472 202 D N 0.871 121.283 120.400 0.020 0.000 2.349 202 D HA 0.011 4.651 4.640 0.000 0.000 0.214 202 D C -0.450 175.841 176.300 -0.015 0.000 1.063 202 D CA 0.448 54.452 54.000 0.007 0.000 0.847 202 D CB 0.546 41.358 40.800 0.021 0.000 0.933 202 D HN 0.084 nan 8.370 nan 0.000 0.513 203 T N 1.732 116.277 114.554 -0.016 0.000 2.776 203 T HA 0.182 4.532 4.350 0.000 0.000 0.292 203 T C 0.348 175.033 174.700 -0.025 0.000 0.921 203 T CA -0.047 62.029 62.100 -0.040 0.000 1.038 203 T CB 0.594 69.439 68.868 -0.039 0.000 0.910 203 T HN 0.026 nan 8.240 nan 0.000 0.536 204 E N 2.018 122.204 120.200 -0.023 0.000 2.239 204 E HA 0.330 4.680 4.350 0.000 0.000 0.261 204 E C -0.117 176.479 176.600 -0.007 0.000 1.016 204 E CA -0.831 55.565 56.400 -0.007 0.000 0.882 204 E CB 1.409 31.112 29.700 0.005 0.000 1.190 204 E HN 0.536 nan 8.360 nan 0.000 0.415 205 E N 1.487 121.685 120.200 -0.003 0.000 2.146 205 E HA 0.091 4.441 4.350 0.000 0.000 0.282 205 E C -0.832 175.767 176.600 -0.001 0.000 0.989 205 E CA -0.310 56.087 56.400 -0.004 0.000 0.799 205 E CB 0.626 30.323 29.700 -0.005 0.000 1.088 205 E HN 0.253 nan 8.360 nan 0.000 0.397 206 E N 3.029 123.227 120.200 -0.002 0.000 2.393 206 E HA 0.289 4.639 4.350 0.000 0.000 0.265 206 E C -0.981 175.600 176.600 -0.031 0.000 0.941 206 E CA -0.876 55.514 56.400 -0.017 0.000 0.801 206 E CB 0.860 30.547 29.700 -0.021 0.000 1.313 206 E HN 0.505 nan 8.360 nan 0.000 0.435 207 D N 0.266 120.617 120.400 -0.082 0.000 2.339 207 D HA 0.318 4.958 4.640 0.000 0.000 0.245 207 D C -0.850 175.300 176.300 -0.250 0.000 1.115 207 D CA 0.218 54.124 54.000 -0.157 0.000 0.917 207 D CB 0.394 41.065 40.800 -0.216 0.000 1.192 207 D HN 0.129 nan 8.370 nan 0.000 0.428 208 F N 1.776 121.491 119.950 -0.391 0.000 2.579 208 F HA 0.170 4.697 4.527 0.000 0.000 0.325 208 F C -0.586 174.999 175.800 -0.359 0.000 1.162 208 F CA -0.696 57.096 58.000 -0.346 0.000 0.946 208 F CB 1.087 39.995 39.000 -0.152 0.000 1.211 208 F HN 0.241 nan 8.300 nan 0.000 0.447 209 H N 6.849 125.862 119.070 -0.096 0.000 2.908 209 H HA 0.211 4.767 4.556 0.000 0.000 0.269 209 H C 1.306 176.716 175.328 0.136 0.000 1.303 209 H CA -0.078 55.983 56.048 0.020 0.000 1.341 209 H CB 0.786 30.505 29.762 -0.071 0.000 1.519 209 H HN 0.528 nan 8.280 nan 0.000 0.505 210 V N 2.562 122.681 119.914 0.342 0.000 2.324 210 V HA -0.272 3.848 4.120 0.000 0.000 0.250 210 V C 0.918 177.131 176.094 0.198 0.000 1.060 210 V CA 2.323 64.801 62.300 0.297 0.000 1.042 210 V CB -0.413 31.521 31.823 0.185 0.000 0.650 210 V HN 0.801 nan 8.190 nan 0.000 0.450 211 D N -4.656 115.839 120.400 0.157 0.000 2.879 211 D HA 0.132 4.772 4.640 0.000 0.000 0.346 211 D C 0.358 176.704 176.300 0.078 0.000 1.390 211 D CA -0.631 53.432 54.000 0.105 0.000 0.838 211 D CB 0.466 41.315 40.800 0.083 0.000 1.416 211 D HN -0.252 nan 8.370 nan 0.000 0.493 212 Q N -0.943 118.885 119.800 0.046 0.000 2.197 212 Q HA -0.058 4.282 4.340 0.000 0.000 0.207 212 Q C 1.702 177.720 176.000 0.029 0.000 0.984 212 Q CA 2.143 57.960 55.803 0.023 0.000 0.869 212 Q CB -0.150 28.596 28.738 0.014 0.000 0.906 212 Q HN 0.415 nan 8.270 nan 0.000 0.426 213 V N -1.840 118.099 119.914 0.041 0.000 3.523 213 V HA 0.180 4.300 4.120 0.000 0.000 0.255 213 V C 0.068 176.194 176.094 0.054 0.000 1.226 213 V CA 0.670 62.994 62.300 0.040 0.000 1.092 213 V CB 0.896 32.737 31.823 0.030 0.000 0.817 213 V HN 0.136 nan 8.190 nan 0.000 0.458 214 T N 1.236 115.834 114.554 0.074 0.000 2.829 214 T HA 0.605 4.955 4.350 0.000 0.000 0.280 214 T C -0.533 174.240 174.700 0.121 0.000 0.999 214 T CA -0.114 62.035 62.100 0.082 0.000 0.983 214 T CB 1.583 70.494 68.868 0.070 0.000 0.968 214 T HN 0.338 nan 8.240 nan 0.000 0.446 215 T N 2.490 117.109 114.554 0.107 0.000 2.928 215 T HA 0.611 4.961 4.350 0.000 0.000 0.296 215 T C -0.235 174.506 174.700 0.068 0.000 1.000 215 T CA -0.697 61.472 62.100 0.115 0.000 0.989 215 T CB 1.219 70.171 68.868 0.141 0.000 1.005 215 T HN 0.617 nan 8.240 nan 0.000 0.442 216 V N 0.840 120.795 119.914 0.068 0.000 2.919 216 V HA 0.734 4.854 4.120 0.000 0.000 0.316 216 V C -0.656 175.454 176.094 0.026 0.000 1.077 216 V CA -1.161 61.159 62.300 0.033 0.000 0.977 216 V CB 1.812 33.639 31.823 0.005 0.000 1.039 216 V HN 0.691 nan 8.190 nan 0.000 0.441 217 K N 1.954 122.357 120.400 0.006 0.000 2.213 217 K HA 0.756 5.076 4.320 0.000 0.000 0.270 217 K C -0.816 175.780 176.600 -0.006 0.000 1.002 217 K CA -0.538 55.751 56.287 0.002 0.000 0.868 217 K CB 1.878 34.377 32.500 -0.002 0.000 1.093 217 K HN 0.923 nan 8.250 nan 0.000 0.454 218 V N -0.164 119.752 119.914 0.003 0.000 3.078 218 V HA 0.575 4.695 4.120 0.000 0.000 0.311 218 V C -2.751 173.337 176.094 -0.010 0.000 1.138 218 V CA -2.766 59.526 62.300 -0.014 0.000 1.007 218 V CB 1.857 33.663 31.823 -0.028 0.000 1.045 218 V HN 0.598 nan 8.190 nan 0.000 0.432 219 P HA 0.281 nan 4.420 nan 0.000 0.275 219 P C -0.827 176.447 177.300 -0.043 0.000 1.276 219 P CA 0.078 63.160 63.100 -0.029 0.000 0.782 219 P CB 0.907 32.589 31.700 -0.030 0.000 0.851 220 M N 5.210 124.785 119.600 -0.041 0.000 2.157 220 M HA 0.321 4.801 4.480 0.000 0.000 0.354 220 M C -0.169 176.045 176.300 -0.143 0.000 1.170 220 M CA -0.398 54.863 55.300 -0.065 0.000 1.060 220 M CB 0.574 33.177 32.600 0.004 0.000 1.615 220 M HN 0.235 nan 8.290 nan 0.000 0.460 221 M N 4.640 124.068 119.600 -0.287 0.000 2.249 221 M HA 0.401 4.881 4.480 0.000 0.000 0.351 221 M C -0.470 175.554 176.300 -0.460 0.000 1.180 221 M CA -0.015 55.010 55.300 -0.458 0.000 1.127 221 M CB 0.940 32.989 32.600 -0.918 0.000 1.546 221 M HN 0.504 nan 8.290 nan 0.000 0.461 222 K N 1.886 122.122 120.400 -0.273 0.000 2.426 222 K HA 0.754 5.074 4.320 0.000 0.000 0.251 222 K C -1.104 175.548 176.600 0.088 0.000 0.941 222 K CA -0.972 55.188 56.287 -0.212 0.000 0.808 222 K CB 3.181 35.499 32.500 -0.304 0.000 1.265 222 K HN 0.587 nan 8.250 nan 0.000 0.432 223 R N 2.230 122.787 120.500 0.096 0.000 2.536 223 R HA 0.287 4.627 4.340 0.000 0.000 0.269 223 R C -2.078 174.312 176.300 0.150 0.000 1.113 223 R CA -0.743 55.458 56.100 0.169 0.000 0.948 223 R CB 1.029 31.474 30.300 0.241 0.000 1.237 223 R HN 0.467 nan 8.270 nan 0.000 0.441 224 L N 4.126 125.391 121.223 0.071 0.000 2.272 224 L HA 0.844 5.184 4.340 0.000 0.000 0.289 224 L C -0.017 176.862 176.870 0.015 0.000 1.032 224 L CA 0.710 55.589 54.840 0.065 0.000 0.810 224 L CB 1.305 43.372 42.059 0.013 0.000 1.205 224 L HN 0.889 nan 8.230 nan 0.000 0.422 225 G N 3.715 112.530 108.800 0.025 0.000 2.393 225 G HA2 0.277 4.237 3.960 0.000 0.000 0.264 225 G HA3 0.277 4.237 3.960 0.000 0.000 0.264 225 G C -1.623 173.090 174.900 -0.313 0.000 1.221 225 G CA -0.844 44.125 45.100 -0.218 0.000 0.912 225 G HN 0.315 nan 8.290 nan 0.000 0.483 226 M N 0.605 119.881 119.600 -0.540 0.000 2.180 226 M HA 0.802 5.282 4.480 0.000 0.000 0.350 226 M C -1.515 174.370 176.300 -0.693 0.000 1.125 226 M CA -0.592 54.466 55.300 -0.403 0.000 1.031 226 M CB 0.673 33.121 32.600 -0.254 0.000 1.623 226 M HN 0.301 nan 8.290 nan 0.000 0.451 227 F N 0.947 120.859 119.950 -0.063 0.000 2.599 227 F HA 0.372 4.899 4.527 0.000 0.000 0.311 227 F C 0.413 176.195 175.800 -0.031 0.000 1.076 227 F CA -1.003 56.954 58.000 -0.072 0.000 0.937 227 F CB 1.569 40.511 39.000 -0.097 0.000 1.282 227 F HN 0.522 nan 8.300 nan 0.000 0.460 228 N N 3.093 121.901 118.700 0.180 0.000 2.739 228 N HA 0.402 5.142 4.740 0.000 0.000 0.266 228 N C -1.178 174.397 175.510 0.109 0.000 1.168 228 N CA 0.064 53.181 53.050 0.113 0.000 1.055 228 N CB 0.127 38.661 38.487 0.078 0.000 1.393 228 N HN 0.594 nan 8.380 nan 0.000 0.514 229 I N 1.801 122.456 120.570 0.142 0.000 2.865 229 I HA 0.342 4.512 4.170 0.000 0.000 0.302 229 I C -1.755 174.502 176.117 0.234 0.000 1.140 229 I CA -0.526 60.863 61.300 0.148 0.000 1.021 229 I CB 1.950 40.023 38.000 0.122 0.000 1.233 229 I HN 0.534 nan 8.210 nan 0.000 0.427 230 Q N 5.164 125.134 119.800 0.283 0.000 2.666 230 Q HA 0.262 4.602 4.340 0.000 0.000 0.276 230 Q C -1.805 174.191 176.000 -0.007 0.000 0.952 230 Q CA -0.936 54.983 55.803 0.194 0.000 0.850 230 Q CB 1.208 30.023 28.738 0.128 0.000 1.512 230 Q HN 0.668 nan 8.270 nan 0.000 0.395 231 H N 1.431 120.211 119.070 -0.483 0.000 2.746 231 H HA 0.288 4.844 4.556 0.000 0.000 0.269 231 H C -1.035 174.110 175.328 -0.306 0.000 1.248 231 H CA -0.517 55.091 56.048 -0.733 0.000 1.258 231 H CB 0.627 29.531 29.762 -1.429 0.000 1.441 231 H HN 0.761 nan 8.280 nan 0.000 0.508 232 C N 7.592 126.792 119.300 -0.167 0.000 2.540 232 C HA 0.133 4.593 4.460 0.000 0.000 0.377 232 C C 1.743 176.744 174.990 0.019 0.000 1.274 232 C CA -0.566 58.472 59.018 0.033 0.000 1.718 232 C CB -1.107 26.758 27.740 0.209 0.000 2.391 232 C HN 0.949 nan 8.230 nan 0.000 0.565 233 K N 3.660 124.128 120.400 0.113 0.000 2.504 233 K HA -0.052 4.268 4.320 0.000 0.000 0.195 233 K C 1.840 178.502 176.600 0.104 0.000 1.036 233 K CA 0.968 57.332 56.287 0.128 0.000 0.984 233 K CB -0.038 32.516 32.500 0.089 0.000 0.788 233 K HN 0.496 nan 8.250 nan 0.000 0.488 234 K N 1.188 121.644 120.400 0.093 0.000 2.296 234 K HA 0.112 4.432 4.320 0.000 0.000 0.200 234 K C 1.440 178.123 176.600 0.137 0.000 1.048 234 K CA 0.617 56.963 56.287 0.099 0.000 0.966 234 K CB -0.339 32.192 32.500 0.051 0.000 0.754 234 K HN 0.475 nan 8.250 nan 0.000 0.466 235 L N 0.117 121.414 121.223 0.124 0.000 2.858 235 L HA 0.336 4.676 4.340 0.000 0.000 0.251 235 L C 0.363 177.337 176.870 0.175 0.000 1.149 235 L CA 0.070 54.970 54.840 0.100 0.000 0.955 235 L CB 0.440 42.559 42.059 0.100 0.000 1.289 235 L HN 0.123 nan 8.230 nan 0.000 0.542 236 S N 0.862 116.645 115.700 0.139 0.000 3.682 236 S HA -0.150 4.320 4.470 0.000 0.000 0.354 236 S C 0.141 174.736 174.600 -0.008 0.000 1.034 236 S CA 0.773 59.039 58.200 0.110 0.000 1.084 236 S CB -1.700 61.593 63.200 0.156 0.000 0.903 236 S HN 0.716 nan 8.310 nan 0.000 0.470 237 S N -1.857 113.686 115.700 -0.261 0.000 2.567 237 S HA 0.671 5.141 4.470 0.000 0.000 0.270 237 S C -0.891 173.436 174.600 -0.456 0.000 1.152 237 S CA -1.298 56.749 58.200 -0.256 0.000 0.835 237 S CB 0.541 63.770 63.200 0.048 0.000 1.115 237 S HN 0.332 nan 8.310 nan 0.000 0.459 238 W N 1.036 122.154 121.300 -0.303 0.000 2.218 238 W HA 0.562 5.222 4.660 0.000 0.000 0.326 238 W C -0.400 175.989 176.519 -0.216 0.000 1.276 238 W CA -0.182 57.035 57.345 -0.213 0.000 1.210 238 W CB 0.976 30.385 29.460 -0.084 0.000 1.143 238 W HN 0.539 nan 8.180 nan 0.000 0.563 239 V N 5.399 125.294 119.914 -0.032 0.000 2.483 239 V HA 0.357 4.477 4.120 0.000 0.000 0.297 239 V C -0.886 175.044 176.094 -0.272 0.000 1.027 239 V CA -1.035 61.032 62.300 -0.388 0.000 0.855 239 V CB 1.148 32.478 31.823 -0.821 0.000 0.995 239 V HN 0.315 nan 8.190 nan 0.000 0.424 240 L N 6.650 127.720 121.223 -0.255 0.000 2.341 240 L HA 0.787 5.127 4.340 0.000 0.000 0.278 240 L C -1.209 175.619 176.870 -0.071 0.000 1.005 240 L CA -0.176 54.589 54.840 -0.124 0.000 0.818 240 L CB 1.565 43.546 42.059 -0.129 0.000 1.259 240 L HN 0.528 nan 8.230 nan 0.000 0.418 241 L N 6.052 127.257 121.223 -0.031 0.000 2.325 241 L HA 0.589 4.929 4.340 0.000 0.000 0.281 241 L C -0.477 176.435 176.870 0.071 0.000 1.004 241 L CA -0.030 54.820 54.840 0.017 0.000 0.823 241 L CB 1.801 43.861 42.059 0.002 0.000 1.236 241 L HN 0.591 nan 8.230 nan 0.000 0.415 242 M N 3.636 123.301 119.600 0.108 0.000 2.046 242 M HA 0.383 4.863 4.480 0.000 0.000 0.309 242 M C -0.429 175.917 176.300 0.077 0.000 0.935 242 M CA -0.653 54.684 55.300 0.061 0.000 0.915 242 M CB 1.588 34.138 32.600 -0.083 0.000 1.474 242 M HN 0.495 nan 8.290 nan 0.000 0.415 243 K N 1.876 122.324 120.400 0.079 0.000 2.319 243 K HA 0.284 4.604 4.320 0.000 0.000 0.265 243 K C -1.154 175.521 176.600 0.125 0.000 1.000 243 K CA 0.292 56.645 56.287 0.110 0.000 0.943 243 K CB 0.706 33.275 32.500 0.115 0.000 0.950 243 K HN 0.379 nan 8.250 nan 0.000 0.485 244 Y N 0.478 120.931 120.300 0.255 0.000 2.567 244 Y HA 0.276 4.826 4.550 0.000 0.000 0.333 244 Y C 0.396 176.364 175.900 0.114 0.000 1.106 244 Y CA -0.941 57.273 58.100 0.190 0.000 1.157 244 Y CB 0.901 39.442 38.460 0.135 0.000 1.277 244 Y HN 0.263 nan 8.280 nan 0.000 0.490 245 L N 2.355 123.723 121.223 0.241 0.000 2.462 245 L HA 0.380 4.720 4.340 0.000 0.000 0.272 245 L C 0.788 177.719 176.870 0.102 0.000 1.166 245 L CA 0.796 55.714 54.840 0.131 0.000 0.880 245 L CB -0.410 41.699 42.059 0.083 0.000 1.142 245 L HN 0.989 nan 8.230 nan 0.000 0.473 246 G N 3.196 112.048 108.800 0.088 0.000 2.416 246 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 246 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 246 G C -0.423 174.533 174.900 0.093 0.000 1.227 246 G CA -0.177 44.960 45.100 0.061 0.000 1.041 246 G HN 0.769 nan 8.290 nan 0.000 0.546 247 N N 1.301 120.048 118.700 0.079 0.000 3.271 247 N HA 0.600 5.340 4.740 0.000 0.000 0.303 247 N C -0.048 175.554 175.510 0.153 0.000 1.415 247 N CA 0.621 53.733 53.050 0.103 0.000 1.159 247 N CB 0.773 39.303 38.487 0.072 0.000 1.432 247 N HN 1.846 nan 8.380 nan 0.000 0.521 248 A N -0.070 122.891 122.820 0.235 0.000 2.605 248 A HA 0.765 5.085 4.320 0.000 0.000 0.294 248 A C -1.033 176.842 177.584 0.485 0.000 1.062 248 A CA -0.551 51.689 52.037 0.339 0.000 0.682 248 A CB 1.421 20.662 19.000 0.402 0.000 1.278 248 A HN 0.203 nan 8.150 nan 0.000 0.410 249 T N 0.432 115.245 114.554 0.432 0.000 2.900 249 T HA 0.744 5.094 4.350 0.000 0.000 0.303 249 T C -0.472 174.409 174.700 0.301 0.000 1.142 249 T CA 0.167 62.469 62.100 0.338 0.000 1.007 249 T CB 1.847 70.829 68.868 0.190 0.000 1.156 249 T HN 1.784 nan 8.240 nan 0.000 0.490 250 A N 2.496 125.428 122.820 0.187 0.000 2.304 250 A HA 0.857 5.177 4.320 0.000 0.000 0.323 250 A C -0.591 176.940 177.584 -0.089 0.000 1.195 250 A CA -0.704 51.377 52.037 0.073 0.000 0.826 250 A CB 0.260 19.395 19.000 0.225 0.000 1.184 250 A HN 0.806 nan 8.150 nan 0.000 0.496 251 I N 2.004 122.409 120.570 -0.275 0.000 2.406 251 I HA 0.457 4.627 4.170 0.000 0.000 0.290 251 I C -1.340 174.476 176.117 -0.501 0.000 0.999 251 I CA -0.284 60.836 61.300 -0.301 0.000 1.124 251 I CB 1.588 39.474 38.000 -0.189 0.000 1.289 251 I HN 0.528 nan 8.210 nan 0.000 0.441 252 F N 5.379 125.138 119.950 -0.318 0.000 2.507 252 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 252 F C -0.564 174.999 175.800 -0.395 0.000 1.116 252 F CA -0.641 57.252 58.000 -0.178 0.000 0.930 252 F CB 1.504 40.454 39.000 -0.084 0.000 1.146 252 F HN 0.148 nan 8.300 nan 0.000 0.447 253 F N 3.978 124.006 119.950 0.131 0.000 2.427 253 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 253 F C -0.535 175.319 175.800 0.091 0.000 1.125 253 F CA -0.895 57.138 58.000 0.055 0.000 0.989 253 F CB 1.522 40.518 39.000 -0.007 0.000 1.165 253 F HN 0.186 nan 8.300 nan 0.000 0.442 254 L N 7.619 128.978 121.223 0.228 0.000 2.297 254 L HA 0.562 4.902 4.340 0.000 0.000 0.277 254 L C -2.370 174.613 176.870 0.187 0.000 1.040 254 L CA -2.517 52.435 54.840 0.187 0.000 0.867 254 L CB 0.386 42.528 42.059 0.138 0.000 1.244 254 L HN 0.200 nan 8.230 nan 0.000 0.433 255 P HA 0.100 nan 4.420 nan 0.000 0.271 255 P C -0.819 176.567 177.300 0.142 0.000 1.218 255 P CA -0.205 62.978 63.100 0.139 0.000 0.780 255 P CB 0.925 32.701 31.700 0.127 0.000 0.901 256 D N 0.590 121.076 120.400 0.142 0.000 2.384 256 D HA 0.049 4.689 4.640 0.000 0.000 0.244 256 D C 0.462 176.823 176.300 0.101 0.000 1.251 256 D CA -0.120 53.971 54.000 0.152 0.000 0.961 256 D CB 0.290 41.188 40.800 0.163 0.000 1.116 256 D HN 0.446 nan 8.370 nan 0.000 0.484 257 E N -0.478 119.770 120.200 0.079 0.000 2.652 257 E HA 0.095 4.445 4.350 0.000 0.000 0.255 257 E C 0.788 177.415 176.600 0.044 0.000 0.952 257 E CA 0.527 56.956 56.400 0.048 0.000 0.947 257 E CB -0.021 29.697 29.700 0.028 0.000 0.912 257 E HN 0.633 nan 8.360 nan 0.000 0.489 258 G N 4.406 113.232 108.800 0.043 0.000 2.203 258 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 258 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 258 G C 0.574 175.507 174.900 0.054 0.000 1.012 258 G CA 0.544 45.669 45.100 0.042 0.000 0.749 258 G HN 0.515 nan 8.290 nan 0.000 0.512 259 K N -0.458 119.988 120.400 0.075 0.000 2.387 259 K HA 0.362 4.682 4.320 0.000 0.000 0.203 259 K C 2.134 178.815 176.600 0.135 0.000 1.030 259 K CA -0.340 56.010 56.287 0.106 0.000 1.099 259 K CB 0.080 32.645 32.500 0.107 0.000 0.863 259 K HN 0.448 nan 8.250 nan 0.000 0.529 260 L N 0.900 122.189 121.223 0.111 0.000 1.990 260 L HA -0.250 4.090 4.340 0.000 0.000 0.213 260 L C 2.130 179.061 176.870 0.102 0.000 1.072 260 L CA 1.731 56.637 54.840 0.110 0.000 0.755 260 L CB 0.030 42.157 42.059 0.113 0.000 0.889 260 L HN 0.265 nan 8.230 nan 0.000 0.432 261 Q N -0.800 119.063 119.800 0.104 0.000 2.135 261 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 261 Q C 2.021 178.074 176.000 0.088 0.000 0.981 261 Q CA 2.050 57.910 55.803 0.094 0.000 0.856 261 Q CB -0.411 28.380 28.738 0.088 0.000 0.902 261 Q HN 0.658 nan 8.270 nan 0.000 0.425 262 H N 0.344 119.424 119.070 0.017 0.000 2.321 262 H HA -0.135 4.421 4.556 0.000 0.000 0.300 262 H C 1.918 177.230 175.328 -0.027 0.000 1.087 262 H CA 1.760 57.807 56.048 -0.001 0.000 1.319 262 H CB -0.300 29.466 29.762 0.006 0.000 1.379 262 H HN 0.191 nan 8.280 nan 0.000 0.501 263 L N 0.914 122.099 121.223 -0.063 0.000 2.042 263 L HA -0.132 4.208 4.340 0.000 0.000 0.210 263 L C 1.880 178.600 176.870 -0.251 0.000 1.076 263 L CA 2.022 56.762 54.840 -0.166 0.000 0.749 263 L CB -0.602 41.426 42.059 -0.052 0.000 0.893 263 L HN 0.407 nan 8.230 nan 0.000 0.432 264 E N -0.491 119.626 120.200 -0.137 0.000 2.204 264 E HA -0.163 4.187 4.350 0.000 0.000 0.195 264 E C 1.408 177.913 176.600 -0.158 0.000 0.990 264 E CA 1.078 57.409 56.400 -0.115 0.000 0.821 264 E CB -0.197 29.574 29.700 0.118 0.000 0.750 264 E HN 0.613 nan 8.360 nan 0.000 0.477 265 N N 0.470 119.072 118.700 -0.163 0.000 2.392 265 N HA -0.060 4.680 4.740 0.000 0.000 0.177 265 N C 1.265 176.632 175.510 -0.237 0.000 1.066 265 N CA 0.490 53.446 53.050 -0.157 0.000 0.895 265 N CB 0.363 38.798 38.487 -0.086 0.000 0.988 265 N HN 0.039 nan 8.380 nan 0.000 0.457 266 E N 0.496 120.491 120.200 -0.341 0.000 2.474 266 E HA 0.208 4.558 4.350 0.000 0.000 0.194 266 E C -0.051 176.348 176.600 -0.334 0.000 1.041 266 E CA -0.089 56.110 56.400 -0.334 0.000 0.874 266 E CB 0.096 29.525 29.700 -0.452 0.000 0.914 266 E HN 0.231 nan 8.360 nan 0.000 0.498 267 L N 1.386 122.316 121.223 -0.487 0.000 2.410 267 L HA 0.209 4.549 4.340 0.000 0.000 0.273 267 L C 0.369 176.812 176.870 -0.712 0.000 1.144 267 L CA 0.097 54.505 54.840 -0.720 0.000 0.863 267 L CB 0.632 41.947 42.059 -1.241 0.000 1.140 267 L HN 0.091 nan 8.230 nan 0.000 0.463 268 T N -2.805 111.539 114.554 -0.349 0.000 2.841 268 T HA 0.164 4.514 4.350 0.000 0.000 0.296 268 T C 0.680 175.564 174.700 0.307 0.000 1.166 268 T CA -0.702 61.415 62.100 0.028 0.000 1.007 268 T CB 1.397 70.276 68.868 0.018 0.000 1.253 268 T HN 0.595 nan 8.240 nan 0.000 0.511 269 H N 0.459 119.707 119.070 0.297 0.000 2.421 269 H HA -0.093 4.463 4.556 0.000 0.000 0.298 269 H C 0.810 176.208 175.328 0.117 0.000 1.087 269 H CA 2.308 58.484 56.048 0.214 0.000 1.330 269 H CB -0.029 29.794 29.762 0.103 0.000 1.388 269 H HN 0.740 nan 8.280 nan 0.000 0.526 270 D N 0.628 121.014 120.400 -0.024 0.000 2.117 270 D HA -0.122 4.518 4.640 0.000 0.000 0.197 270 D C 2.404 178.613 176.300 -0.152 0.000 0.987 270 D CA 1.420 55.352 54.000 -0.114 0.000 0.829 270 D CB -0.106 40.674 40.800 -0.032 0.000 0.961 270 D HN 0.420 nan 8.370 nan 0.000 0.460 271 I N 0.175 120.685 120.570 -0.100 0.000 2.179 271 I HA -0.238 3.932 4.170 0.000 0.000 0.242 271 I C 1.859 177.906 176.117 -0.117 0.000 1.088 271 I CA 0.686 61.895 61.300 -0.152 0.000 1.357 271 I CB -0.193 37.769 38.000 -0.063 0.000 1.051 271 I HN -0.006 nan 8.210 nan 0.000 0.409 272 I N 0.724 121.344 120.570 0.084 0.000 2.226 272 I HA -0.267 3.903 4.170 0.000 0.000 0.245 272 I C 2.588 178.744 176.117 0.065 0.000 1.100 272 I CA 1.760 63.205 61.300 0.242 0.000 1.374 272 I CB -0.946 37.214 38.000 0.267 0.000 1.057 272 I HN 0.159 nan 8.210 nan 0.000 0.413 273 T N 0.180 114.646 114.554 -0.147 0.000 2.737 273 T HA -0.250 4.100 4.350 0.000 0.000 0.269 273 T C 2.030 176.674 174.700 -0.094 0.000 1.040 273 T CA 1.417 63.420 62.100 -0.160 0.000 1.142 273 T CB -0.162 68.537 68.868 -0.282 0.000 0.861 273 T HN 0.303 nan 8.240 nan 0.000 0.456 274 K N -0.149 120.148 120.400 -0.171 0.000 2.026 274 K HA -0.047 4.273 4.320 0.000 0.000 0.208 274 K C 2.000 178.519 176.600 -0.135 0.000 1.048 274 K CA 1.287 57.449 56.287 -0.208 0.000 0.929 274 K CB -0.275 32.010 32.500 -0.359 0.000 0.713 274 K HN 0.276 nan 8.250 nan 0.000 0.439 275 F N 0.899 120.859 119.950 0.015 0.000 2.161 275 F HA -0.187 4.340 4.527 0.000 0.000 0.300 275 F C 1.930 177.743 175.800 0.022 0.000 1.089 275 F CA 0.779 58.791 58.000 0.020 0.000 1.282 275 F CB -0.474 38.541 39.000 0.024 0.000 1.010 275 F HN 0.001 nan 8.300 nan 0.000 0.485 276 L N 0.252 121.596 121.223 0.202 0.000 2.549 276 L HA -0.116 4.224 4.340 0.000 0.000 0.229 276 L C 2.199 179.123 176.870 0.090 0.000 1.158 276 L CA 1.298 56.218 54.840 0.133 0.000 0.842 276 L CB -1.240 40.884 42.059 0.109 0.000 0.952 276 L HN 0.351 nan 8.230 nan 0.000 0.452 277 E N -0.548 119.694 120.200 0.069 0.000 2.415 277 E HA -0.008 4.342 4.350 0.000 0.000 0.197 277 E C 0.140 176.770 176.600 0.051 0.000 1.007 277 E CA 0.016 56.444 56.400 0.047 0.000 0.890 277 E CB -0.153 29.560 29.700 0.021 0.000 0.891 277 E HN 0.572 nan 8.360 nan 0.000 0.496 278 N N 0.840 119.581 118.700 0.068 0.000 2.392 278 N HA 0.165 4.905 4.740 0.000 0.000 0.283 278 N C -0.433 175.125 175.510 0.079 0.000 1.003 278 N CA -0.678 52.412 53.050 0.066 0.000 0.892 278 N CB 1.804 40.330 38.487 0.065 0.000 1.193 278 N HN -0.212 nan 8.380 nan 0.000 0.487 279 E N 0.382 120.619 120.200 0.061 0.000 2.437 279 E HA 0.102 4.452 4.350 0.000 0.000 0.189 279 E C -0.333 176.301 176.600 0.055 0.000 1.054 279 E CA 0.307 56.741 56.400 0.057 0.000 0.874 279 E CB -0.728 28.997 29.700 0.042 0.000 1.011 279 E HN 0.835 nan 8.360 nan 0.000 0.474 280 D N 1.558 121.996 120.400 0.064 0.000 2.793 280 D HA -0.121 4.519 4.640 0.000 0.000 0.230 280 D C 0.272 176.613 176.300 0.068 0.000 1.139 280 D CA 0.631 54.669 54.000 0.064 0.000 0.838 280 D CB -0.075 nan 40.800 nan 0.000 1.149 280 D HN 0.001 nan 8.370 nan 0.000 0.526 281 R N 0.772 121.303 120.500 0.052 0.000 2.856 281 R HA 0.919 5.259 4.340 0.000 0.000 0.258 281 R C 0.522 176.857 176.300 0.059 0.000 1.066 281 R CA -0.710 55.419 56.100 0.049 0.000 1.045 281 R CB 1.918 32.222 30.300 0.007 0.000 1.178 281 R HN 0.872 nan 8.270 nan 0.000 0.499 282 R N -1.496 119.045 120.500 0.068 0.000 2.753 282 R HA 0.217 4.557 4.340 0.000 0.000 0.272 282 R C -1.503 174.849 176.300 0.087 0.000 1.034 282 R CA -0.649 55.498 56.100 0.078 0.000 0.869 282 R CB 0.899 31.267 30.300 0.115 0.000 1.264 282 R HN 0.439 nan 8.270 nan 0.000 0.481 283 S N 0.020 115.762 115.700 0.069 0.000 2.564 283 S HA 0.728 5.198 4.470 0.000 0.000 0.278 283 S C -0.776 173.893 174.600 0.115 0.000 1.333 283 S CA 0.677 58.918 58.200 0.068 0.000 1.048 283 S CB 0.760 63.982 63.200 0.038 0.000 0.900 283 S HN 0.789 nan 8.310 nan 0.000 0.505 284 A N 2.703 125.619 122.820 0.160 0.000 2.597 284 A HA 0.606 4.926 4.320 0.000 0.000 0.292 284 A C -0.859 176.800 177.584 0.125 0.000 1.057 284 A CA -0.614 51.490 52.037 0.113 0.000 0.674 284 A CB 1.182 20.219 19.000 0.062 0.000 1.278 284 A HN 0.607 nan 8.150 nan 0.000 0.416 285 S N 0.459 116.159 115.700 -0.000 0.000 2.461 285 S HA 0.572 5.042 4.470 0.000 0.000 0.322 285 S C -0.880 173.647 174.600 -0.121 0.000 1.063 285 S CA -0.373 57.818 58.200 -0.015 0.000 1.120 285 S CB -0.120 63.089 63.200 0.015 0.000 0.968 285 S HN 1.251 nan 8.310 nan 0.000 0.467 286 L N 5.807 126.893 121.223 -0.229 0.000 2.309 286 L HA 0.625 4.965 4.340 0.000 0.000 0.282 286 L C -1.268 175.386 176.870 -0.359 0.000 1.036 286 L CA -0.108 54.510 54.840 -0.370 0.000 0.806 286 L CB 1.202 42.803 42.059 -0.762 0.000 1.220 286 L HN 0.699 nan 8.230 nan 0.000 0.429 287 H N 5.165 124.068 119.070 -0.278 0.000 2.762 287 H HA 0.611 5.167 4.556 0.000 0.000 0.310 287 H C -1.240 173.911 175.328 -0.294 0.000 1.004 287 H CA -0.336 55.566 56.048 -0.243 0.000 1.267 287 H CB 1.432 31.078 29.762 -0.193 0.000 1.437 287 H HN 0.481 nan 8.280 nan 0.000 0.498 288 L N 6.237 127.279 121.223 -0.301 0.000 2.349 288 L HA 0.520 4.860 4.340 0.000 0.000 0.278 288 L C -2.629 174.068 176.870 -0.287 0.000 0.996 288 L CA -2.116 52.517 54.840 -0.346 0.000 0.825 288 L CB 1.686 43.434 42.059 -0.518 0.000 1.243 288 L HN 0.379 nan 8.230 nan 0.000 0.412 289 P HA 0.174 nan 4.420 nan 0.000 0.277 289 P C -1.186 176.073 177.300 -0.069 0.000 1.240 289 P CA -0.449 62.615 63.100 -0.060 0.000 0.798 289 P CB 0.954 32.697 31.700 0.072 0.000 0.979 290 K N 1.772 122.134 120.400 -0.063 0.000 2.168 290 K HA 0.496 4.816 4.320 0.000 0.000 0.258 290 K C 0.056 176.648 176.600 -0.014 0.000 1.010 290 K CA -0.359 55.914 56.287 -0.023 0.000 0.929 290 K CB 0.298 32.785 32.500 -0.022 0.000 0.998 290 K HN 0.469 nan 8.250 nan 0.000 0.479 291 L N -0.115 121.112 121.223 0.006 0.000 2.415 291 L HA 0.347 4.687 4.340 0.000 0.000 0.256 291 L C -0.674 176.171 176.870 -0.041 0.000 1.010 291 L CA -0.770 54.055 54.840 -0.024 0.000 0.826 291 L CB 2.469 44.524 42.059 -0.006 0.000 1.405 291 L HN 0.510 nan 8.230 nan 0.000 0.410 292 S N 2.212 117.870 115.700 -0.069 0.000 2.397 292 S HA 0.517 4.987 4.470 0.000 0.000 0.190 292 S C -0.831 173.715 174.600 -0.091 0.000 1.100 292 S CA -0.491 57.662 58.200 -0.078 0.000 1.150 292 S CB 0.674 63.845 63.200 -0.050 0.000 1.302 292 S HN 0.501 nan 8.310 nan 0.000 0.417 293 I N -0.330 120.158 120.570 -0.137 0.000 2.846 293 I HA 0.930 5.100 4.170 0.000 0.000 0.307 293 I C -0.416 175.640 176.117 -0.101 0.000 1.053 293 I CA -0.607 60.632 61.300 -0.102 0.000 1.050 293 I CB 2.412 40.365 38.000 -0.078 0.000 1.239 293 I HN 0.354 nan 8.210 nan 0.000 0.439 294 T N 2.073 116.624 114.554 -0.004 0.000 2.909 294 T HA 0.746 5.096 4.350 0.000 0.000 0.299 294 T C -0.651 174.114 174.700 0.108 0.000 1.073 294 T CA -0.439 61.697 62.100 0.060 0.000 0.999 294 T CB 1.580 70.460 68.868 0.020 0.000 1.098 294 T HN 1.132 nan 8.240 nan 0.000 0.477 295 G N 1.987 110.901 108.800 0.189 0.000 2.530 295 G HA2 0.614 4.574 3.960 0.000 0.000 0.316 295 G HA3 0.614 4.574 3.960 0.000 0.000 0.316 295 G C -0.951 173.852 174.900 -0.162 0.000 1.298 295 G CA -0.541 44.596 45.100 0.062 0.000 0.948 295 G HN 0.807 nan 8.290 nan 0.000 0.486 296 T N 1.420 115.621 114.554 -0.589 0.000 2.879 296 T HA 0.612 4.962 4.350 0.000 0.000 0.290 296 T C -1.421 172.913 174.700 -0.609 0.000 0.993 296 T CA -0.211 61.670 62.100 -0.366 0.000 0.975 296 T CB 1.019 69.781 68.868 -0.177 0.000 0.981 296 T HN 0.440 nan 8.240 nan 0.000 0.439 297 Y N 0.483 120.855 120.300 0.120 0.000 2.562 297 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 297 Y C -0.259 175.715 175.900 0.123 0.000 1.045 297 Y CA -1.317 56.852 58.100 0.114 0.000 1.028 297 Y CB 1.596 40.133 38.460 0.128 0.000 1.297 297 Y HN 0.545 nan 8.280 nan 0.000 0.463 298 D N 2.932 123.479 120.400 0.245 0.000 2.477 298 D HA 0.216 4.856 4.640 0.000 0.000 0.239 298 D C 0.110 176.484 176.300 0.123 0.000 1.102 298 D CA -0.110 53.985 54.000 0.157 0.000 0.901 298 D CB 0.810 41.658 40.800 0.081 0.000 1.026 298 D HN 0.733 nan 8.370 nan 0.000 0.515 299 L N 3.241 124.557 121.223 0.155 0.000 2.633 299 L HA -0.060 4.280 4.340 0.000 0.000 0.235 299 L C 2.481 179.349 176.870 -0.004 0.000 1.163 299 L CA 0.305 55.200 54.840 0.093 0.000 0.859 299 L CB -0.288 41.874 42.059 0.173 0.000 0.973 299 L HN 0.339 nan 8.230 nan 0.000 0.451 300 K N 0.908 121.231 120.400 -0.129 0.000 2.009 300 K HA -0.228 4.092 4.320 0.000 0.000 0.210 300 K C 2.412 178.823 176.600 -0.315 0.000 1.049 300 K CA 2.077 58.082 56.287 -0.469 0.000 0.929 300 K CB -0.011 32.095 32.500 -0.658 0.000 0.714 300 K HN 0.390 nan 8.250 nan 0.000 0.440 301 S N -0.024 115.566 115.700 -0.183 0.000 2.357 301 S HA -0.102 4.368 4.470 0.000 0.000 0.221 301 S C 2.118 176.669 174.600 -0.083 0.000 1.031 301 S CA 1.113 59.242 58.200 -0.118 0.000 0.982 301 S CB -0.589 62.565 63.200 -0.076 0.000 0.853 301 S HN 0.161 nan 8.310 nan 0.000 0.458 302 V N 1.864 121.734 119.914 -0.073 0.000 2.332 302 V HA -0.085 4.035 4.120 0.000 0.000 0.248 302 V C 2.449 178.494 176.094 -0.082 0.000 1.055 302 V CA 1.781 64.032 62.300 -0.082 0.000 1.038 302 V CB -0.602 31.156 31.823 -0.110 0.000 0.651 302 V HN 0.531 nan 8.190 nan 0.000 0.450 303 L N -0.381 120.801 121.223 -0.068 0.000 2.156 303 L HA -0.009 4.331 4.340 0.000 0.000 0.208 303 L C 2.572 179.429 176.870 -0.022 0.000 1.095 303 L CA 1.378 56.189 54.840 -0.049 0.000 0.770 303 L CB -1.050 40.990 42.059 -0.032 0.000 0.914 303 L HN 0.463 nan 8.230 nan 0.000 0.439 304 G N -0.796 107.988 108.800 -0.027 0.000 2.422 304 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 304 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 304 G C 1.491 176.380 174.900 -0.018 0.000 1.146 304 G CA 0.388 45.484 45.100 -0.006 0.000 0.769 304 G HN 0.252 nan 8.290 nan 0.000 0.547 305 Q N -0.380 119.398 119.800 -0.038 0.000 2.364 305 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 305 Q C 2.072 178.048 176.000 -0.040 0.000 0.977 305 Q CA 0.646 56.422 55.803 -0.045 0.000 0.885 305 Q CB -0.189 28.512 28.738 -0.062 0.000 0.941 305 Q HN 0.515 nan 8.270 nan 0.000 0.464 306 L N -1.965 119.239 121.223 -0.032 0.000 2.700 306 L HA 0.313 4.653 4.340 0.000 0.000 0.234 306 L C 0.923 177.789 176.870 -0.007 0.000 1.156 306 L CA 0.340 55.169 54.840 -0.018 0.000 0.946 306 L CB 0.144 42.201 42.059 -0.003 0.000 1.216 306 L HN 0.350 nan 8.230 nan 0.000 0.493 307 G N 0.873 109.669 108.800 -0.006 0.000 2.157 307 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 307 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 307 G C 0.187 175.090 174.900 0.006 0.000 0.982 307 G CA -0.354 44.747 45.100 0.002 0.000 0.650 307 G HN 0.293 nan 8.290 nan 0.000 0.527 308 I N 2.531 123.106 120.570 0.008 0.000 2.361 308 I HA 0.349 4.519 4.170 0.000 0.000 0.282 308 I C 1.403 177.608 176.117 0.147 0.000 1.075 308 I CA 0.371 61.683 61.300 0.019 0.000 1.205 308 I CB 0.846 38.797 38.000 -0.081 0.000 1.406 308 I HN 0.265 nan 8.210 nan 0.000 0.481 309 T N -0.193 114.439 114.554 0.131 0.000 3.010 309 T HA 0.123 4.473 4.350 0.000 0.000 0.252 309 T C 1.615 176.417 174.700 0.169 0.000 0.963 309 T CA -0.211 62.010 62.100 0.202 0.000 0.952 309 T CB 0.179 69.109 68.868 0.104 0.000 1.182 309 T HN 0.246 nan 8.240 nan 0.000 0.495 310 K N 0.926 121.370 120.400 0.073 0.000 2.032 310 K HA 0.008 4.328 4.320 0.000 0.000 0.209 310 K C 2.118 178.716 176.600 -0.004 0.000 1.048 310 K CA 1.394 57.703 56.287 0.037 0.000 0.927 310 K CB -0.615 31.895 32.500 0.016 0.000 0.712 310 K HN 0.207 nan 8.250 nan 0.000 0.441 311 V N 0.872 120.734 119.914 -0.086 0.000 2.982 311 V HA -0.189 3.931 4.120 0.000 0.000 0.265 311 V C 1.037 176.939 176.094 -0.320 0.000 1.122 311 V CA 1.511 63.680 62.300 -0.219 0.000 1.143 311 V CB -0.411 31.231 31.823 -0.303 0.000 0.726 311 V HN 0.193 nan 8.190 nan 0.000 0.507 312 F N -0.076 119.878 119.950 0.007 0.000 2.721 312 F HA 0.295 4.822 4.527 -0.000 0.000 0.301 312 F C 1.420 177.211 175.800 -0.016 0.000 1.096 312 F CA 0.394 58.391 58.000 -0.005 0.000 1.308 312 F CB -0.040 38.962 39.000 0.004 0.000 1.086 312 F HN 0.300 nan 8.300 nan 0.000 0.587 313 S N -1.222 114.549 115.700 0.120 0.000 2.786 313 S HA 0.310 4.780 4.470 0.000 0.000 0.307 313 S C 0.746 175.362 174.600 0.026 0.000 1.121 313 S CA -0.683 57.559 58.200 0.070 0.000 0.975 313 S CB 0.897 64.134 63.200 0.061 0.000 1.220 313 S HN -0.020 nan 8.310 nan 0.000 0.550 314 N N 0.376 119.087 118.700 0.017 0.000 2.550 314 N HA 0.110 4.850 4.740 0.000 0.000 0.186 314 N C 1.364 176.873 175.510 -0.001 0.000 1.110 314 N CA 0.926 53.978 53.050 0.003 0.000 0.912 314 N CB -0.519 37.969 38.487 0.003 0.000 0.968 314 N HN 0.826 nan 8.380 nan 0.000 0.448 315 G N -0.870 107.933 108.800 0.005 0.000 3.088 315 G HA2 0.311 4.271 3.960 0.000 0.000 0.212 315 G HA3 0.311 4.271 3.960 0.000 0.000 0.212 315 G C 0.388 175.285 174.900 -0.004 0.000 1.173 315 G CA 0.030 45.131 45.100 0.003 0.000 0.779 315 G HN 0.334 nan 8.290 nan 0.000 0.540 316 A N 0.217 123.030 122.820 -0.013 0.000 2.386 316 A HA 0.494 4.814 4.320 0.000 0.000 0.248 316 A C -0.454 177.112 177.584 -0.030 0.000 1.082 316 A CA -0.225 51.795 52.037 -0.029 0.000 0.789 316 A CB 0.616 19.585 19.000 -0.052 0.000 1.025 316 A HN 0.120 nan 8.150 nan 0.000 0.490 317 D N 2.027 122.408 120.400 -0.031 0.000 2.420 317 D HA 0.398 5.038 4.640 0.000 0.000 0.255 317 D C -0.395 175.878 176.300 -0.046 0.000 1.185 317 D CA -0.154 53.826 54.000 -0.032 0.000 0.904 317 D CB 0.647 41.435 40.800 -0.020 0.000 1.102 317 D HN 0.383 nan 8.370 nan 0.000 0.534 318 L N 2.637 123.824 121.223 -0.061 0.000 3.066 318 L HA 0.068 4.408 4.340 0.000 0.000 0.265 318 L C 1.939 178.742 176.870 -0.112 0.000 1.232 318 L CA -0.075 54.712 54.840 -0.088 0.000 1.031 318 L CB 0.322 42.340 42.059 -0.067 0.000 1.379 318 L HN 0.269 nan 8.230 nan 0.000 0.563 319 S N -0.840 114.810 115.700 -0.083 0.000 2.528 319 S HA -0.111 4.359 4.470 0.000 0.000 0.244 319 S C 1.774 176.311 174.600 -0.106 0.000 0.982 319 S CA 1.017 59.169 58.200 -0.079 0.000 0.953 319 S CB -0.335 62.833 63.200 -0.054 0.000 0.754 319 S HN 0.479 nan 8.310 nan 0.000 0.529 320 G N 0.309 109.023 108.800 -0.143 0.000 2.777 320 G HA2 0.163 4.123 3.960 0.000 0.000 0.211 320 G HA3 0.163 4.123 3.960 0.000 0.000 0.211 320 G C 1.155 175.865 174.900 -0.317 0.000 1.149 320 G CA 0.468 45.472 45.100 -0.160 0.000 0.785 320 G HN 0.471 nan 8.290 nan 0.000 0.536 321 V N -0.496 119.135 119.914 -0.471 0.000 2.374 321 V HA 0.209 4.329 4.120 0.000 0.000 0.241 321 V C 1.242 177.134 176.094 -0.336 0.000 1.034 321 V CA 1.798 63.623 62.300 -0.792 0.000 1.037 321 V CB 0.712 32.071 31.823 -0.773 0.000 0.682 321 V HN 0.335 nan 8.190 nan 0.000 0.463 322 T N -1.715 112.731 114.554 -0.181 0.000 2.853 322 T HA 0.345 4.695 4.350 0.000 0.000 0.311 322 T C -0.264 174.404 174.700 -0.053 0.000 1.307 322 T CA -0.450 61.604 62.100 -0.077 0.000 1.019 322 T CB 2.132 70.984 68.868 -0.026 0.000 1.264 322 T HN 0.315 nan 8.240 nan 0.000 0.497 323 E N 0.663 120.845 120.200 -0.030 0.000 2.490 323 E HA 0.076 4.426 4.350 0.000 0.000 0.209 323 E C 1.175 177.768 176.600 -0.012 0.000 0.971 323 E CA -0.186 56.200 56.400 -0.023 0.000 0.988 323 E CB 0.555 30.243 29.700 -0.020 0.000 1.029 323 E HN 0.544 nan 8.360 nan 0.000 0.496 324 E N 1.592 121.790 120.200 -0.003 0.000 2.023 324 E HA -0.106 4.244 4.350 0.000 0.000 0.196 324 E C 0.922 177.524 176.600 0.003 0.000 1.003 324 E CA 1.097 57.500 56.400 0.005 0.000 0.809 324 E CB -0.027 29.683 29.700 0.017 0.000 0.755 324 E HN 0.172 nan 8.360 nan 0.000 0.449 325 A N 1.017 123.839 122.820 0.003 0.000 2.479 325 A HA 0.547 4.867 4.320 0.000 0.000 0.296 325 A C -2.569 175.008 177.584 -0.012 0.000 1.121 325 A CA -1.442 50.594 52.037 -0.002 0.000 0.743 325 A CB 1.539 20.541 19.000 0.002 0.000 1.323 325 A HN -0.085 nan 8.150 nan 0.000 0.415 326 P HA 0.429 nan 4.420 nan 0.000 0.283 326 P C -0.936 176.342 177.300 -0.036 0.000 1.412 326 P CA 0.090 63.174 63.100 -0.026 0.000 0.912 326 P CB 0.317 32.004 31.700 -0.022 0.000 1.132 327 L N 3.981 125.178 121.223 -0.044 0.000 2.387 327 L HA 0.634 4.974 4.340 0.000 0.000 0.266 327 L C 0.890 177.704 176.870 -0.093 0.000 1.059 327 L CA -0.699 54.097 54.840 -0.074 0.000 0.801 327 L CB 1.007 43.027 42.059 -0.065 0.000 1.223 327 L HN 0.379 nan 8.230 nan 0.000 0.456 328 K N 0.486 120.805 120.400 -0.134 0.000 2.568 328 K HA 0.450 4.770 4.320 0.000 0.000 0.273 328 K C -1.750 174.740 176.600 -0.183 0.000 0.951 328 K CA -0.998 55.210 56.287 -0.132 0.000 0.854 328 K CB 1.606 34.063 32.500 -0.070 0.000 1.424 328 K HN 0.176 nan 8.250 nan 0.000 0.427 329 L N 2.278 123.380 121.223 -0.201 0.000 2.410 329 L HA 0.144 4.484 4.340 0.000 0.000 0.273 329 L C 1.186 178.074 176.870 0.031 0.000 1.144 329 L CA 0.687 55.408 54.840 -0.198 0.000 0.863 329 L CB 1.343 43.162 42.059 -0.400 0.000 1.140 329 L HN 0.980 nan 8.230 nan 0.000 0.463 330 S N 3.650 119.329 115.700 -0.035 0.000 2.502 330 S HA 0.279 4.749 4.470 0.000 0.000 0.228 330 S C 0.463 175.098 174.600 0.059 0.000 1.061 330 S CA 0.332 58.541 58.200 0.015 0.000 0.935 330 S CB 0.255 63.411 63.200 -0.074 0.000 0.809 330 S HN 0.632 nan 8.310 nan 0.000 0.510 331 K N 0.020 120.428 120.400 0.014 0.000 2.508 331 K HA 0.706 5.026 4.320 0.000 0.000 0.260 331 K C -1.762 174.872 176.600 0.056 0.000 0.949 331 K CA -0.606 55.703 56.287 0.036 0.000 0.834 331 K CB 2.194 34.696 32.500 0.004 0.000 1.365 331 K HN 0.058 nan 8.250 nan 0.000 0.437 332 A N 1.724 124.636 122.820 0.154 0.000 2.745 332 A HA 0.463 4.783 4.320 0.000 0.000 0.301 332 A C -1.172 176.560 177.584 0.247 0.000 1.188 332 A CA -0.549 51.622 52.037 0.223 0.000 0.746 332 A CB 0.580 19.875 19.000 0.491 0.000 1.207 332 A HN 0.301 nan 8.150 nan 0.000 0.432 333 V N 2.321 122.401 119.914 0.277 0.000 2.483 333 V HA 0.548 4.668 4.120 0.000 0.000 0.295 333 V C -0.324 176.023 176.094 0.421 0.000 1.035 333 V CA -0.421 62.089 62.300 0.351 0.000 0.896 333 V CB 1.629 33.693 31.823 0.401 0.000 0.986 333 V HN 0.910 nan 8.190 nan 0.000 0.447 334 H N 3.525 122.779 119.070 0.307 0.000 2.679 334 H HA 0.685 5.241 4.556 0.000 0.000 0.360 334 H C -0.844 174.690 175.328 0.343 0.000 1.105 334 H CA -0.726 55.520 56.048 0.329 0.000 1.196 334 H CB 1.693 31.659 29.762 0.339 0.000 1.636 334 H HN 0.641 nan 8.280 nan 0.000 0.531 335 K N 3.348 123.567 120.400 -0.302 0.000 2.498 335 K HA 0.819 5.139 4.320 0.000 0.000 0.254 335 K C -1.995 174.462 176.600 -0.238 0.000 0.933 335 K CA -0.792 55.394 56.287 -0.169 0.000 0.806 335 K CB 1.738 34.235 32.500 -0.005 0.000 1.301 335 K HN 0.687 nan 8.250 nan 0.000 0.432 336 A N 2.144 124.975 122.820 0.019 0.000 2.520 336 A HA 0.663 4.983 4.320 0.000 0.000 0.298 336 A C -1.418 176.418 177.584 0.420 0.000 1.051 336 A CA -0.662 51.522 52.037 0.244 0.000 0.690 336 A CB 1.485 20.634 19.000 0.249 0.000 1.281 336 A HN 0.590 nan 8.150 nan 0.000 0.402 337 V N -0.301 119.840 119.914 0.379 0.000 2.876 337 V HA 0.938 5.058 4.120 0.000 0.000 0.312 337 V C -0.997 175.028 176.094 -0.114 0.000 1.085 337 V CA -0.828 61.537 62.300 0.108 0.000 0.945 337 V CB 1.403 33.264 31.823 0.065 0.000 1.017 337 V HN 1.541 nan 8.190 nan 0.000 0.428 338 L N 2.479 123.421 121.223 -0.468 0.000 2.388 338 L HA 0.974 5.314 4.340 0.000 0.000 0.264 338 L C -0.414 176.303 176.870 -0.255 0.000 0.998 338 L CA 0.232 54.735 54.840 -0.562 0.000 0.817 338 L CB 2.597 43.889 42.059 -1.279 0.000 1.338 338 L HN 0.953 nan 8.230 nan 0.000 0.414 339 T N 5.649 120.125 114.554 -0.130 0.000 3.011 339 T HA 0.605 4.955 4.350 0.000 0.000 0.303 339 T C -0.844 173.872 174.700 0.027 0.000 0.997 339 T CA -0.115 61.960 62.100 -0.042 0.000 1.007 339 T CB 0.782 69.644 68.868 -0.010 0.000 1.017 339 T HN 0.448 nan 8.240 nan 0.000 0.443 340 I N 4.271 124.885 120.570 0.073 0.000 2.418 340 I HA 0.453 4.623 4.170 0.000 0.000 0.287 340 I C -0.609 175.617 176.117 0.183 0.000 1.008 340 I CA -0.708 60.707 61.300 0.191 0.000 1.104 340 I CB 1.733 39.904 38.000 0.284 0.000 1.264 340 I HN 0.698 nan 8.210 nan 0.000 0.438 341 D N 4.219 124.768 120.400 0.247 0.000 2.801 341 D HA 0.219 4.859 4.640 0.000 0.000 0.277 341 D C 0.491 177.030 176.300 0.399 0.000 1.125 341 D CA -0.607 53.521 54.000 0.214 0.000 1.102 341 D CB 0.446 41.329 40.800 0.138 0.000 1.400 341 D HN 0.402 nan 8.370 nan 0.000 0.601 342 E N -0.008 120.384 120.200 0.320 0.000 2.418 342 E HA -0.087 4.263 4.350 0.000 0.000 0.197 342 E C 0.944 177.916 176.600 0.621 0.000 1.026 342 E CA 0.729 57.431 56.400 0.503 0.000 0.862 342 E CB -0.138 29.757 29.700 0.325 0.000 0.799 342 E HN 0.460 nan 8.360 nan 0.000 0.518 343 K N 0.541 121.193 120.400 0.420 0.000 2.166 343 K HA 0.174 4.494 4.320 0.000 0.000 0.201 343 K C 1.193 177.877 176.600 0.140 0.000 1.052 343 K CA 0.918 57.383 56.287 0.296 0.000 0.969 343 K CB 0.525 33.113 32.500 0.146 0.000 0.761 343 K HN 0.214 nan 8.250 nan 0.000 0.459 344 G N -0.367 108.366 108.800 -0.112 0.000 2.552 344 G HA2 0.095 4.055 3.960 0.000 0.000 0.137 344 G HA3 0.095 4.055 3.960 0.000 0.000 0.137 344 G C -1.318 173.329 174.900 -0.423 0.000 1.135 344 G CA -0.660 43.916 45.100 -0.872 0.000 1.047 344 G HN -0.033 nan 8.290 nan 0.000 0.501 345 T N 0.420 114.825 114.554 -0.248 0.000 2.906 345 T HA 0.689 5.039 4.350 0.000 0.000 0.295 345 T C -1.357 173.346 174.700 0.005 0.000 1.061 345 T CA -0.439 61.644 62.100 -0.028 0.000 1.000 345 T CB 2.410 71.324 68.868 0.077 0.000 1.103 345 T HN 0.554 nan 8.240 nan 0.000 0.486 346 E N 0.639 120.845 120.200 0.011 0.000 2.263 346 E HA 0.667 5.017 4.350 0.000 0.000 0.268 346 E C -1.596 174.990 176.600 -0.022 0.000 0.884 346 E CA -0.714 55.676 56.400 -0.016 0.000 0.766 346 E CB 1.522 31.219 29.700 -0.006 0.000 1.196 346 E HN 0.804 nan 8.360 nan 0.000 0.416 347 A N 2.325 125.119 122.820 -0.044 0.000 2.572 347 A HA 0.928 5.248 4.320 0.000 0.000 0.295 347 A C -1.633 175.981 177.584 0.050 0.000 1.072 347 A CA -0.155 51.904 52.037 0.037 0.000 0.691 347 A CB 1.936 20.993 19.000 0.094 0.000 1.291 347 A HN 0.602 nan 8.150 nan 0.000 0.404 348 A N 0.058 123.004 122.820 0.209 0.000 2.547 348 A HA 0.919 5.239 4.320 0.000 0.000 0.297 348 A C -0.235 177.520 177.584 0.286 0.000 1.056 348 A CA 0.022 52.221 52.037 0.270 0.000 0.688 348 A CB 1.566 20.759 19.000 0.322 0.000 1.282 348 A HN 2.332 nan 8.150 nan 0.000 0.400 349 G N -0.639 108.332 108.800 0.284 0.000 2.660 349 G HA2 0.930 4.890 3.960 0.000 0.000 0.294 349 G HA3 0.930 4.890 3.960 0.000 0.000 0.294 349 G C -0.811 174.273 174.900 0.306 0.000 1.369 349 G CA 0.035 45.290 45.100 0.259 0.000 0.912 349 G HN 2.047 nan 8.290 nan 0.000 0.479 350 A N 0.120 123.104 122.820 0.273 0.000 2.594 350 A HA 0.811 5.131 4.320 0.000 0.000 0.295 350 A C -1.334 176.515 177.584 0.442 0.000 1.071 350 A CA -0.618 51.626 52.037 0.345 0.000 0.685 350 A CB 2.192 21.357 19.000 0.275 0.000 1.285 350 A HN 0.996 nan 8.150 nan 0.000 0.405 351 M N 1.502 121.359 119.600 0.428 0.000 2.395 351 M HA 0.751 5.231 4.480 0.000 0.000 0.307 351 M C -1.936 174.598 176.300 0.390 0.000 1.091 351 M CA -0.840 54.707 55.300 0.411 0.000 0.919 351 M CB 1.557 34.336 32.600 0.298 0.000 1.662 351 M HN 0.731 nan 8.290 nan 0.000 0.440 352 F N 6.262 126.318 119.950 0.176 0.000 2.496 352 F HA 0.673 5.200 4.527 0.000 0.000 0.341 352 F C -2.239 173.604 175.800 0.073 0.000 1.134 352 F CA -0.915 57.158 58.000 0.121 0.000 0.968 352 F CB 0.944 40.008 39.000 0.106 0.000 1.205 352 F HN 0.467 nan 8.300 nan 0.000 0.436 353 L N 6.008 126.966 121.223 -0.441 0.000 2.298 353 L HA 0.456 4.796 4.340 0.000 0.000 0.284 353 L C -0.480 175.948 176.870 -0.737 0.000 1.013 353 L CA -0.609 53.910 54.840 -0.536 0.000 0.824 353 L CB 1.825 43.672 42.059 -0.353 0.000 1.221 353 L HN 0.621 nan 8.230 nan 0.000 0.418 354 E N 3.259 122.963 120.200 -0.827 0.000 2.166 354 E HA 0.699 5.049 4.350 0.000 0.000 0.275 354 E C -1.281 174.993 176.600 -0.542 0.000 0.941 354 E CA -0.625 55.368 56.400 -0.678 0.000 0.784 354 E CB 1.999 31.349 29.700 -0.583 0.000 1.115 354 E HN 0.664 nan 8.360 nan 0.000 0.399 355 A N 5.272 127.673 122.820 -0.699 0.000 2.342 355 A HA 0.702 5.022 4.320 0.000 0.000 0.323 355 A C -0.505 176.788 177.584 -0.485 0.000 1.125 355 A CA -0.807 50.811 52.037 -0.699 0.000 0.785 355 A CB 0.555 18.786 19.000 -1.282 0.000 1.221 355 A HN 0.693 nan 8.150 nan 0.000 0.463 356 I N -1.024 119.362 120.570 -0.308 0.000 3.174 356 I HA 0.768 4.938 4.170 0.000 0.000 0.313 356 I C -3.054 172.982 176.117 -0.136 0.000 1.155 356 I CA -3.156 58.024 61.300 -0.201 0.000 0.977 356 I CB 2.422 40.334 38.000 -0.146 0.000 1.248 356 I HN 0.263 nan 8.210 nan 0.000 0.453 357 P HA 0.348 nan 4.420 nan 0.000 0.278 357 P C -0.563 176.710 177.300 -0.045 0.000 1.238 357 P CA -0.308 62.759 63.100 -0.056 0.000 0.794 357 P CB 0.713 32.392 31.700 -0.034 0.000 0.955 358 M N 0.000 119.578 119.600 -0.036 0.000 2.572 358 M HA 0.000 4.480 4.480 0.000 0.000 0.227 358 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 358 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411