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 1sg4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQRVLVEPDA GAGVAVMKFK NPPVNSLSLE FLTELVISLE KLENDKSFRG DATA SEQUENCE VILTSDRPGV FSAGLDLTEM CGRSPAHYAG YWKAVQELWL RLYQSNLVLV DATA SEQUENCE SAINGACPAG GCLVALTCDY RILADNPRYC IGLNETQLGI IAPFWLKDTL DATA SEQUENCE ENTIGHRAAE RALQLGLLFP PAEALQVGIV DQVVPEEQVQ STALSAIAQW DATA SEQUENCE MAIPDHARQL TKAMMRKATA SRLVTQRDAD VQNFVSFISK DSIQKSLQM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 Q N 1.215 121.035 119.800 0.033 0.000 2.045 3 Q HA -0.008 4.334 4.340 0.002 0.000 0.206 3 Q C 1.727 177.744 176.000 0.029 0.000 0.991 3 Q CA 1.955 57.773 55.803 0.025 0.000 0.851 3 Q CB -0.036 28.714 28.738 0.020 0.000 0.911 3 Q HN 0.497 nan 8.270 nan 0.000 0.418 4 R N -0.704 119.834 120.500 0.063 0.000 2.334 4 R HA 0.224 4.566 4.340 0.002 0.000 0.216 4 R C -0.520 175.883 176.300 0.171 0.000 0.905 4 R CA 0.125 56.256 56.100 0.051 0.000 1.064 4 R CB 0.944 31.286 30.300 0.070 0.000 1.046 4 R HN 0.066 nan 8.270 nan 0.000 0.508 5 V N 2.437 122.457 119.914 0.177 0.000 2.409 5 V HA 0.230 4.352 4.120 0.002 0.000 0.290 5 V C -0.773 175.378 176.094 0.094 0.000 1.017 5 V CA -1.111 61.309 62.300 0.200 0.000 0.841 5 V CB 1.961 33.891 31.823 0.179 0.000 1.003 5 V HN -0.045 nan 8.190 nan 0.000 0.426 6 L N 7.132 128.397 121.223 0.071 0.000 2.260 6 L HA 0.572 4.913 4.340 0.002 0.000 0.289 6 L C -0.246 176.622 176.870 -0.003 0.000 1.057 6 L CA 0.240 55.093 54.840 0.022 0.000 0.811 6 L CB 1.411 43.476 42.059 0.009 0.000 1.184 6 L HN 0.443 nan 8.230 nan 0.000 0.429 7 V N 5.578 125.477 119.914 -0.024 0.000 2.350 7 V HA 0.343 4.464 4.120 0.002 0.000 0.276 7 V C -0.016 176.041 176.094 -0.062 0.000 1.028 7 V CA -0.623 61.638 62.300 -0.064 0.000 0.860 7 V CB 1.046 32.808 31.823 -0.101 0.000 0.990 7 V HN 0.707 nan 8.190 nan 0.000 0.453 8 E N 7.445 127.609 120.200 -0.059 0.000 2.035 8 E HA 0.311 4.662 4.350 0.002 0.000 0.271 8 E C -2.545 174.036 176.600 -0.032 0.000 0.953 8 E CA -1.654 54.727 56.400 -0.033 0.000 0.777 8 E CB 1.598 31.288 29.700 -0.017 0.000 1.104 8 E HN 0.484 nan 8.360 nan 0.000 0.408 9 P HA 0.150 nan 4.420 nan 0.000 0.290 9 P C -0.770 176.656 177.300 0.210 0.000 1.276 9 P CA -0.399 62.742 63.100 0.069 0.000 0.808 9 P CB 1.235 32.989 31.700 0.091 0.000 0.966 10 D N 2.288 122.886 120.400 0.330 0.000 2.434 10 D HA 0.338 4.979 4.640 0.002 0.000 0.275 10 D C 1.199 177.601 176.300 0.170 0.000 1.172 10 D CA -0.779 53.343 54.000 0.203 0.000 0.916 10 D CB 0.556 41.429 40.800 0.121 0.000 1.041 10 D HN 0.251 nan 8.370 nan 0.000 0.501 11 A N 2.086 124.952 122.820 0.077 0.000 1.978 11 A HA -0.034 4.287 4.320 0.002 0.000 0.220 11 A C 2.037 179.479 177.584 -0.235 0.000 1.170 11 A CA 1.815 53.647 52.037 -0.341 0.000 0.636 11 A CB -0.563 18.290 19.000 -0.245 0.000 0.810 11 A HN 0.537 nan 8.150 nan 0.000 0.448 12 G N -0.792 107.952 108.800 -0.093 0.000 2.408 12 G HA2 0.069 4.030 3.960 0.002 0.000 0.217 12 G HA3 0.069 4.030 3.960 0.002 0.000 0.217 12 G C 1.595 176.459 174.900 -0.060 0.000 1.150 12 G CA 1.136 46.194 45.100 -0.071 0.000 0.776 12 G HN 0.812 nan 8.290 nan 0.000 0.542 13 A N -0.340 122.461 122.820 -0.031 0.000 2.119 13 A HA 0.435 4.756 4.320 0.002 0.000 0.216 13 A C 2.134 179.707 177.584 -0.020 0.000 1.152 13 A CA 1.429 53.460 52.037 -0.009 0.000 0.708 13 A CB -0.459 18.557 19.000 0.027 0.000 0.805 13 A HN 1.606 nan 8.150 nan 0.000 0.460 14 G N -1.709 107.042 108.800 -0.082 0.000 2.143 14 G HA2 -0.173 3.788 3.960 0.002 0.000 0.248 14 G HA3 -0.173 3.788 3.960 0.002 0.000 0.248 14 G C 0.058 175.043 174.900 0.142 0.000 0.991 14 G CA 0.303 45.344 45.100 -0.100 0.000 0.689 14 G HN 0.957 nan 8.290 nan 0.000 0.522 15 V N -0.124 119.934 119.914 0.240 0.000 2.628 15 V HA 0.922 5.043 4.120 0.002 0.000 0.306 15 V C 0.419 176.711 176.094 0.330 0.000 1.045 15 V CA -0.264 62.194 62.300 0.263 0.000 0.905 15 V CB 1.824 33.724 31.823 0.128 0.000 0.997 15 V HN 1.289 nan 8.190 nan 0.000 0.436 16 A N 3.288 126.182 122.820 0.123 0.000 2.413 16 A HA 0.919 5.240 4.320 0.002 0.000 0.307 16 A C -1.087 176.466 177.584 -0.051 0.000 1.087 16 A CA -0.629 51.369 52.037 -0.066 0.000 0.750 16 A CB 1.989 20.760 19.000 -0.382 0.000 1.296 16 A HN 0.668 nan 8.150 nan 0.000 0.423 17 V N 1.855 121.734 119.914 -0.059 0.000 2.417 17 V HA 0.465 4.586 4.120 0.002 0.000 0.291 17 V C -0.115 175.930 176.094 -0.082 0.000 1.024 17 V CA -0.149 62.114 62.300 -0.060 0.000 0.861 17 V CB 1.328 33.126 31.823 -0.042 0.000 0.985 17 V HN 0.921 nan 8.190 nan 0.000 0.436 18 M N 5.466 125.012 119.600 -0.090 0.000 2.066 18 M HA 0.430 4.912 4.480 0.002 0.000 0.340 18 M C -0.422 175.787 176.300 -0.152 0.000 1.053 18 M CA -0.206 55.053 55.300 -0.069 0.000 0.983 18 M CB 0.557 33.148 32.600 -0.015 0.000 1.520 18 M HN 0.525 nan 8.290 nan 0.000 0.428 19 K N 4.435 124.777 120.400 -0.096 0.000 2.265 19 K HA 0.404 4.725 4.320 0.002 0.000 0.267 19 K C -1.296 175.326 176.600 0.037 0.000 0.994 19 K CA -0.613 55.581 56.287 -0.156 0.000 0.860 19 K CB 1.262 33.711 32.500 -0.084 0.000 1.099 19 K HN 0.372 nan 8.250 nan 0.000 0.448 20 F N 2.230 122.176 119.950 -0.006 0.000 2.456 20 F HA 0.162 4.690 4.527 0.002 0.000 0.358 20 F C 0.999 176.743 175.800 -0.093 0.000 1.095 20 F CA -0.688 57.332 58.000 0.033 0.000 1.216 20 F CB 0.399 39.416 39.000 0.028 0.000 1.125 20 F HN 0.265 nan 8.300 nan 0.000 0.549 21 K N 2.755 123.173 120.400 0.030 0.000 3.309 21 K HA 0.164 4.485 4.320 0.002 0.000 0.187 21 K C -0.951 175.513 176.600 -0.226 0.000 1.085 21 K CA -0.310 55.931 56.287 -0.077 0.000 0.867 21 K CB -0.350 32.139 32.500 -0.018 0.000 0.846 21 K HN 0.520 nan 8.250 nan 0.000 0.522 22 N N 1.858 120.304 118.700 -0.422 0.000 2.918 22 N HA 0.271 5.012 4.740 0.002 0.000 0.270 22 N C -2.647 172.695 175.510 -0.279 0.000 1.536 22 N CA -1.864 50.902 53.050 -0.474 0.000 0.877 22 N CB 1.018 38.920 38.487 -0.976 0.000 1.190 22 N HN 0.140 nan 8.380 nan 0.000 0.492 23 P HA 0.182 nan 4.420 nan 0.000 0.272 23 P C -1.865 175.386 177.300 -0.081 0.000 1.240 23 P CA -0.749 62.292 63.100 -0.098 0.000 0.791 23 P CB 0.725 32.387 31.700 -0.064 0.000 0.978 24 P HA 0.019 nan 4.420 nan 0.000 0.240 24 P C 0.729 178.010 177.300 -0.032 0.000 1.190 24 P CA 0.747 63.827 63.100 -0.034 0.000 0.781 24 P CB 0.220 31.911 31.700 -0.016 0.000 0.931 25 V N -5.392 114.496 119.914 -0.043 0.000 3.355 25 V HA 0.373 4.494 4.120 0.002 0.000 0.330 25 V C -0.148 175.924 176.094 -0.037 0.000 1.479 25 V CA -0.568 61.720 62.300 -0.020 0.000 1.150 25 V CB -1.146 30.681 31.823 0.006 0.000 1.044 25 V HN -0.107 nan 8.190 nan 0.000 0.501 26 N N 1.461 120.089 118.700 -0.121 0.000 2.727 26 N HA -0.181 4.561 4.740 0.002 0.000 0.249 26 N C 0.473 175.940 175.510 -0.073 0.000 1.048 26 N CA 1.474 54.388 53.050 -0.227 0.000 0.714 26 N CB -1.303 37.117 38.487 -0.112 0.000 0.959 26 N HN 1.109 nan 8.380 nan 0.000 0.544 27 S N -0.264 115.411 115.700 -0.040 0.000 2.568 27 S HA 0.178 4.649 4.470 0.002 0.000 0.282 27 S C 0.832 175.538 174.600 0.177 0.000 1.338 27 S CA -0.487 57.752 58.200 0.065 0.000 1.045 27 S CB 0.585 63.816 63.200 0.052 0.000 0.873 27 S HN 0.311 nan 8.310 nan 0.000 0.516 28 L N 4.515 125.876 121.223 0.229 0.000 2.437 28 L HA 0.172 4.514 4.340 0.002 0.000 0.243 28 L C 1.134 178.192 176.870 0.313 0.000 1.346 28 L CA -0.562 54.437 54.840 0.265 0.000 1.233 28 L CB -0.995 41.132 42.059 0.113 0.000 1.436 28 L HN 0.836 nan 8.230 nan 0.000 0.416 29 S N -0.138 115.742 115.700 0.299 0.000 2.589 29 S HA 0.036 4.507 4.470 0.002 0.000 0.265 29 S C 1.072 175.838 174.600 0.277 0.000 1.342 29 S CA -0.685 57.679 58.200 0.274 0.000 1.005 29 S CB 1.325 64.632 63.200 0.180 0.000 0.909 29 S HN 0.411 nan 8.310 nan 0.000 0.555 30 L N 1.026 122.416 121.223 0.278 0.000 2.079 30 L HA -0.069 4.272 4.340 0.002 0.000 0.210 30 L C 2.575 179.513 176.870 0.113 0.000 1.081 30 L CA 2.341 57.290 54.840 0.182 0.000 0.752 30 L CB -1.247 40.939 42.059 0.212 0.000 0.896 30 L HN 1.021 nan 8.230 nan 0.000 0.433 31 E N -1.320 118.959 120.200 0.133 0.000 2.077 31 E HA -0.282 4.069 4.350 0.002 0.000 0.193 31 E C 2.154 178.840 176.600 0.144 0.000 0.989 31 E CA 1.318 57.784 56.400 0.110 0.000 0.800 31 E CB -0.334 29.425 29.700 0.100 0.000 0.746 31 E HN 0.500 nan 8.360 nan 0.000 0.452 32 F N 1.545 121.487 119.950 -0.013 0.000 2.113 32 F HA -0.084 4.444 4.527 0.002 0.000 0.297 32 F C 2.065 177.813 175.800 -0.085 0.000 1.103 32 F CA 1.066 59.034 58.000 -0.055 0.000 1.248 32 F CB -0.561 38.397 39.000 -0.071 0.000 0.999 32 F HN -0.001 nan 8.300 nan 0.000 0.475 33 L N -0.640 120.489 121.223 -0.158 0.000 2.042 33 L HA -0.266 4.075 4.340 0.002 0.000 0.210 33 L C 2.319 179.053 176.870 -0.228 0.000 1.076 33 L CA 1.904 56.571 54.840 -0.289 0.000 0.749 33 L CB -1.070 40.865 42.059 -0.207 0.000 0.893 33 L HN 0.137 nan 8.230 nan 0.000 0.432 34 T N -0.935 113.550 114.554 -0.115 0.000 2.737 34 T HA -0.171 4.181 4.350 0.002 0.000 0.265 34 T C 1.719 176.373 174.700 -0.077 0.000 1.038 34 T CA 1.272 63.324 62.100 -0.080 0.000 1.144 34 T CB -0.142 68.711 68.868 -0.026 0.000 0.866 34 T HN 0.389 nan 8.240 nan 0.000 0.434 35 E N 0.786 120.958 120.200 -0.046 0.000 2.110 35 E HA -0.050 4.301 4.350 0.002 0.000 0.193 35 E C 2.249 178.802 176.600 -0.077 0.000 0.988 35 E CA 0.725 57.112 56.400 -0.022 0.000 0.804 35 E CB -0.293 29.448 29.700 0.067 0.000 0.745 35 E HN 0.416 nan 8.360 nan 0.000 0.458 36 L N 0.429 121.532 121.223 -0.199 0.000 2.017 36 L HA -0.182 4.159 4.340 0.002 0.000 0.208 36 L C 2.496 179.266 176.870 -0.167 0.000 1.073 36 L CA 0.827 55.517 54.840 -0.251 0.000 0.745 36 L CB -0.332 41.420 42.059 -0.511 0.000 0.894 36 L HN 0.035 nan 8.230 nan 0.000 0.432 37 V N -0.463 119.351 119.914 -0.167 0.000 2.427 37 V HA -0.256 3.865 4.120 0.002 0.000 0.248 37 V C 2.369 178.408 176.094 -0.092 0.000 1.051 37 V CA 1.185 63.407 62.300 -0.130 0.000 1.048 37 V CB -0.235 31.507 31.823 -0.134 0.000 0.666 37 V HN 0.248 nan 8.190 nan 0.000 0.456 38 I N 0.111 120.636 120.570 -0.076 0.000 2.226 38 I HA -0.187 3.984 4.170 0.002 0.000 0.245 38 I C 2.739 178.827 176.117 -0.050 0.000 1.100 38 I CA 1.960 63.228 61.300 -0.052 0.000 1.374 38 I CB -1.166 36.812 38.000 -0.037 0.000 1.057 38 I HN 0.369 nan 8.210 nan 0.000 0.413 39 S N 0.318 115.986 115.700 -0.054 0.000 2.355 39 S HA -0.171 4.300 4.470 0.002 0.000 0.222 39 S C 2.118 176.678 174.600 -0.066 0.000 1.031 39 S CA 1.316 59.483 58.200 -0.054 0.000 0.993 39 S CB -0.471 62.704 63.200 -0.041 0.000 0.859 39 S HN 0.333 nan 8.310 nan 0.000 0.453 40 L N 1.850 123.032 121.223 -0.069 0.000 2.017 40 L HA -0.021 4.320 4.340 0.002 0.000 0.208 40 L C 2.282 179.118 176.870 -0.057 0.000 1.073 40 L CA 2.167 56.967 54.840 -0.067 0.000 0.745 40 L CB -0.893 41.121 42.059 -0.075 0.000 0.894 40 L HN 0.369 nan 8.230 nan 0.000 0.432 41 E N -0.544 119.623 120.200 -0.055 0.000 2.085 41 E HA -0.257 4.094 4.350 0.002 0.000 0.194 41 E C 2.157 178.742 176.600 -0.026 0.000 0.994 41 E CA 1.481 57.856 56.400 -0.040 0.000 0.801 41 E CB -0.110 29.565 29.700 -0.041 0.000 0.743 41 E HN 0.498 nan 8.360 nan 0.000 0.453 42 K N 0.343 120.725 120.400 -0.030 0.000 2.097 42 K HA -0.102 4.219 4.320 0.002 0.000 0.205 42 K C 2.171 178.767 176.600 -0.006 0.000 1.050 42 K CA 0.769 57.046 56.287 -0.017 0.000 0.938 42 K CB -0.037 32.447 32.500 -0.026 0.000 0.718 42 K HN 0.127 nan 8.250 nan 0.000 0.442 43 L N 0.881 122.080 121.223 -0.041 0.000 2.109 43 L HA -0.153 4.189 4.340 0.002 0.000 0.207 43 L C 2.175 179.075 176.870 0.050 0.000 1.086 43 L CA 1.172 55.988 54.840 -0.039 0.000 0.760 43 L CB -0.270 41.707 42.059 -0.136 0.000 0.910 43 L HN 0.190 nan 8.230 nan 0.000 0.437 44 E N 0.244 120.454 120.200 0.016 0.000 2.038 44 E HA -0.215 4.136 4.350 0.002 0.000 0.195 44 E C 1.665 178.289 176.600 0.040 0.000 1.000 44 E CA 1.415 57.830 56.400 0.025 0.000 0.803 44 E CB -0.141 29.556 29.700 -0.004 0.000 0.750 44 E HN 0.486 nan 8.360 nan 0.000 0.448 45 N N 1.042 119.761 118.700 0.032 0.000 2.494 45 N HA -0.080 4.662 4.740 0.002 0.000 0.182 45 N C 0.100 175.643 175.510 0.055 0.000 1.076 45 N CA 0.485 53.555 53.050 0.033 0.000 0.908 45 N CB -0.010 38.488 38.487 0.019 0.000 0.967 45 N HN 0.077 nan 8.380 nan 0.000 0.449 46 D N 1.516 121.973 120.400 0.095 0.000 2.374 46 D HA 0.051 4.693 4.640 0.002 0.000 0.240 46 D C 0.771 177.144 176.300 0.121 0.000 1.229 46 D CA -0.002 54.082 54.000 0.140 0.000 0.895 46 D CB 0.574 41.540 40.800 0.275 0.000 1.046 46 D HN -0.067 nan 8.370 nan 0.000 0.498 47 K N 1.457 121.886 120.400 0.047 0.000 2.442 47 K HA -0.064 4.258 4.320 0.002 0.000 0.198 47 K C 1.480 178.053 176.600 -0.045 0.000 1.044 47 K CA 0.341 56.635 56.287 0.011 0.000 0.948 47 K CB 0.299 32.795 32.500 -0.007 0.000 0.762 47 K HN 0.255 nan 8.250 nan 0.000 0.472 48 S N 0.126 115.759 115.700 -0.113 0.000 2.447 48 S HA -0.014 4.457 4.470 0.002 0.000 0.233 48 S C 0.115 174.407 174.600 -0.514 0.000 1.006 48 S CA 0.732 58.717 58.200 -0.358 0.000 0.957 48 S CB 0.009 62.870 63.200 -0.565 0.000 0.773 48 S HN 0.091 nan 8.310 nan 0.000 0.507 49 F N 0.838 120.789 119.950 0.001 0.000 2.426 49 F HA 0.482 5.010 4.527 0.002 0.000 0.348 49 F C 1.141 176.942 175.800 0.002 0.000 1.124 49 F CA -0.793 57.208 58.000 0.001 0.000 1.008 49 F CB 1.313 40.312 39.000 -0.002 0.000 1.139 49 F HN -0.222 nan 8.300 nan 0.000 0.452 50 R N 1.457 122.053 120.500 0.160 0.000 2.487 50 R HA 0.338 4.679 4.340 0.002 0.000 0.272 50 R C 0.335 176.693 176.300 0.097 0.000 0.928 50 R CA -0.204 55.958 56.100 0.104 0.000 1.077 50 R CB 1.349 31.686 30.300 0.062 0.000 1.265 50 R HN 0.741 nan 8.270 nan 0.000 0.537 51 G N 0.479 109.352 108.800 0.121 0.000 2.682 51 G HA2 0.524 4.486 3.960 0.002 0.000 0.300 51 G HA3 0.524 4.486 3.960 0.002 0.000 0.300 51 G C -1.380 173.558 174.900 0.064 0.000 1.391 51 G CA -0.254 44.891 45.100 0.074 0.000 0.990 51 G HN -0.092 nan 8.290 nan 0.000 0.501 52 V N 2.137 122.059 119.914 0.014 0.000 2.709 52 V HA 0.480 4.601 4.120 0.002 0.000 0.308 52 V C -0.382 175.699 176.094 -0.021 0.000 1.062 52 V CA -0.631 61.662 62.300 -0.011 0.000 0.901 52 V CB 1.865 33.669 31.823 -0.033 0.000 1.003 52 V HN 0.690 nan 8.190 nan 0.000 0.425 53 I N 5.154 125.710 120.570 -0.022 0.000 2.336 53 I HA 0.413 4.584 4.170 0.002 0.000 0.292 53 I C -0.922 175.169 176.117 -0.044 0.000 0.991 53 I CA -0.475 60.812 61.300 -0.022 0.000 1.227 53 I CB 1.499 39.490 38.000 -0.015 0.000 1.366 53 I HN 0.351 nan 8.210 nan 0.000 0.466 54 L N 6.114 127.323 121.223 -0.023 0.000 2.295 54 L HA 0.691 5.033 4.340 0.002 0.000 0.285 54 L C 0.110 176.884 176.870 -0.160 0.000 1.035 54 L CA 0.120 54.900 54.840 -0.100 0.000 0.806 54 L CB 1.713 43.839 42.059 0.111 0.000 1.214 54 L HN 0.568 nan 8.230 nan 0.000 0.426 55 T N 0.395 114.595 114.554 -0.591 0.000 2.749 55 T HA 0.377 4.728 4.350 0.002 0.000 0.310 55 T C -1.166 173.058 174.700 -0.793 0.000 1.496 55 T CA -0.502 61.368 62.100 -0.383 0.000 1.006 55 T CB 1.608 70.402 68.868 -0.124 0.000 1.457 55 T HN 0.502 nan 8.240 nan 0.000 0.497 56 S N 0.826 116.319 115.700 -0.345 0.000 2.565 56 S HA 0.242 4.714 4.470 0.002 0.000 0.274 56 S C 0.899 175.431 174.600 -0.115 0.000 1.309 56 S CA -0.032 58.045 58.200 -0.205 0.000 1.043 56 S CB 1.050 64.246 63.200 -0.007 0.000 0.939 56 S HN 0.789 nan 8.310 nan 0.000 0.504 57 D N 2.536 122.892 120.400 -0.073 0.000 2.117 57 D HA -0.093 4.548 4.640 0.002 0.000 0.197 57 D C 0.895 177.184 176.300 -0.018 0.000 0.987 57 D CA 1.218 55.194 54.000 -0.041 0.000 0.829 57 D CB 0.178 40.965 40.800 -0.022 0.000 0.961 57 D HN 0.549 nan 8.370 nan 0.000 0.460 58 R N 0.213 120.708 120.500 -0.009 0.000 2.295 58 R HA 0.342 4.684 4.340 0.002 0.000 0.324 58 R C -2.547 173.761 176.300 0.012 0.000 0.968 58 R CA -1.849 54.254 56.100 0.005 0.000 0.837 58 R CB 1.472 31.774 30.300 0.003 0.000 1.133 58 R HN -0.046 nan 8.270 nan 0.000 0.450 59 P HA 0.138 nan 4.420 nan 0.000 0.269 59 P C 0.198 177.518 177.300 0.033 0.000 1.215 59 P CA 0.476 63.599 63.100 0.038 0.000 0.780 59 P CB 1.358 33.129 31.700 0.118 0.000 0.898 60 G N 0.440 109.184 108.800 -0.094 0.000 3.638 60 G HA2 -0.105 3.856 3.960 0.002 0.000 0.196 60 G HA3 -0.105 3.856 3.960 0.002 0.000 0.196 60 G C -0.761 174.034 174.900 -0.175 0.000 1.315 60 G CA -0.167 44.905 45.100 -0.048 0.000 0.944 60 G HN 0.537 nan 8.290 nan 0.000 0.434 61 V N 2.396 122.259 119.914 -0.087 0.000 2.482 61 V HA 0.571 4.692 4.120 0.002 0.000 0.295 61 V C 0.745 176.887 176.094 0.079 0.000 1.026 61 V CA -0.397 61.894 62.300 -0.014 0.000 0.856 61 V CB 1.263 33.102 31.823 0.027 0.000 1.001 61 V HN 0.394 nan 8.190 nan 0.000 0.424 62 F N 3.407 123.333 119.950 -0.041 0.000 2.039 62 F HA 0.106 4.635 4.527 0.003 0.000 0.294 62 F C 1.274 177.210 175.800 0.225 0.000 1.130 62 F CA 1.949 60.010 58.000 0.102 0.000 1.189 62 F CB 0.429 39.471 39.000 0.070 0.000 0.983 62 F HN 0.537 nan 8.300 nan 0.000 0.471 63 S N -1.496 114.353 115.700 0.248 0.000 2.566 63 S HA 0.575 5.046 4.470 0.002 0.000 0.273 63 S C 0.241 174.915 174.600 0.125 0.000 1.157 63 S CA -0.367 57.897 58.200 0.105 0.000 0.938 63 S CB 1.236 64.445 63.200 0.015 0.000 1.087 63 S HN 0.475 nan 8.310 nan 0.000 0.474 64 A N 3.071 125.943 122.820 0.085 0.000 2.121 64 A HA 0.522 4.844 4.320 0.002 0.000 0.218 64 A C 1.556 179.196 177.584 0.094 0.000 1.154 64 A CA 1.440 53.526 52.037 0.082 0.000 0.679 64 A CB -1.376 17.661 19.000 0.061 0.000 0.795 64 A HN 2.314 nan 8.150 nan 0.000 0.458 65 G N -1.617 107.244 108.800 0.102 0.000 2.472 65 G HA2 -0.115 3.846 3.960 0.002 0.000 0.205 65 G HA3 -0.115 3.846 3.960 0.002 0.000 0.205 65 G C -0.265 174.724 174.900 0.149 0.000 1.270 65 G CA -0.477 44.691 45.100 0.113 0.000 0.974 65 G HN 0.632 nan 8.290 nan 0.000 0.542 66 L N 1.186 122.525 121.223 0.193 0.000 2.543 66 L HA 0.220 4.561 4.340 0.002 0.000 0.285 66 L C 0.503 177.530 176.870 0.262 0.000 1.236 66 L CA 0.071 55.106 54.840 0.324 0.000 0.871 66 L CB 0.299 42.605 42.059 0.412 0.000 1.121 66 L HN 0.664 nan 8.230 nan 0.000 0.501 67 D N 2.725 123.290 120.400 0.276 0.000 2.232 67 D HA 0.185 4.827 4.640 0.002 0.000 0.242 67 D C 0.864 177.156 176.300 -0.013 0.000 1.093 67 D CA -0.287 53.777 54.000 0.107 0.000 0.845 67 D CB 1.503 42.373 40.800 0.116 0.000 1.124 67 D HN 0.356 nan 8.370 nan 0.000 0.467 68 L N 2.587 123.823 121.223 0.021 0.000 2.093 68 L HA -0.153 4.189 4.340 0.002 0.000 0.208 68 L C 2.487 179.349 176.870 -0.013 0.000 1.085 68 L CA 1.485 56.332 54.840 0.012 0.000 0.755 68 L CB -0.905 41.173 42.059 0.030 0.000 0.904 68 L HN 0.559 nan 8.230 nan 0.000 0.435 69 T N -2.965 111.581 114.554 -0.013 0.000 2.778 69 T HA -0.201 4.150 4.350 0.002 0.000 0.269 69 T C 1.615 176.301 174.700 -0.023 0.000 1.050 69 T CA 1.199 63.288 62.100 -0.018 0.000 1.137 69 T CB -0.268 68.594 68.868 -0.009 0.000 0.860 69 T HN 0.277 nan 8.240 nan 0.000 0.468 70 E N 1.052 121.219 120.200 -0.054 0.000 2.358 70 E HA 0.090 4.441 4.350 0.002 0.000 0.195 70 E C 1.794 178.407 176.600 0.021 0.000 1.010 70 E CA 0.712 57.120 56.400 0.013 0.000 0.856 70 E CB -0.093 29.369 29.700 -0.396 0.000 0.795 70 E HN 0.710 nan 8.360 nan 0.000 0.504 71 M N -1.069 118.513 119.600 -0.030 0.000 2.347 71 M HA 0.192 4.674 4.480 0.002 0.000 0.302 71 M C 0.170 176.666 176.300 0.327 0.000 1.051 71 M CA -0.045 55.398 55.300 0.240 0.000 0.988 71 M CB 0.520 33.256 32.600 0.226 0.000 1.475 71 M HN -0.139 nan 8.290 nan 0.000 0.530 72 C N 2.140 121.512 119.300 0.119 0.000 2.271 72 C HA 0.639 5.101 4.460 0.002 0.000 0.323 72 C C 1.491 176.483 174.990 0.004 0.000 1.245 72 C CA -0.198 58.870 59.018 0.085 0.000 1.548 72 C CB -0.012 27.745 27.740 0.029 0.000 2.214 72 C HN 0.949 nan 8.230 nan 0.000 0.477 73 G N 3.892 112.702 108.800 0.017 0.000 2.249 73 G HA2 -0.217 3.745 3.960 0.002 0.000 0.273 73 G HA3 -0.217 3.745 3.960 0.002 0.000 0.273 73 G C 0.164 174.972 174.900 -0.154 0.000 1.036 73 G CA 0.014 45.084 45.100 -0.051 0.000 0.824 73 G HN 0.640 nan 8.290 nan 0.000 0.504 74 R N 0.778 121.110 120.500 -0.280 0.000 3.135 74 R HA 0.440 4.781 4.340 0.002 0.000 0.343 74 R C 1.414 177.139 176.300 -0.958 0.000 1.227 74 R CA -0.287 55.549 56.100 -0.440 0.000 1.227 74 R CB -0.499 29.662 30.300 -0.230 0.000 1.436 74 R HN 0.826 nan 8.270 nan 0.000 0.595 75 S N 0.522 115.936 115.700 -0.477 0.000 4.101 75 S HA -0.160 4.311 4.470 0.002 0.000 0.299 75 S C -1.021 173.495 174.600 -0.139 0.000 1.712 75 S CA -0.244 57.830 58.200 -0.210 0.000 1.432 75 S CB -0.466 62.686 63.200 -0.079 0.000 0.499 75 S HN 0.164 nan 8.310 nan 0.000 0.308 76 P HA -0.356 nan 4.420 nan 0.000 0.214 76 P C 1.651 179.030 177.300 0.132 0.000 0.989 76 P CA 2.679 65.867 63.100 0.145 0.000 1.008 76 P CB -0.912 30.839 31.700 0.086 0.000 0.747 77 A N -1.076 121.797 122.820 0.089 0.000 1.908 77 A HA -0.258 4.063 4.320 0.002 0.000 0.218 77 A C 2.487 180.149 177.584 0.131 0.000 1.181 77 A CA 1.950 54.052 52.037 0.108 0.000 0.627 77 A CB -1.875 17.178 19.000 0.089 0.000 0.818 77 A HN 0.358 nan 8.150 nan 0.000 0.445 78 H N -1.980 117.072 119.070 -0.030 0.000 2.389 78 H HA -0.129 4.428 4.556 0.002 0.000 0.299 78 H C 1.905 177.308 175.328 0.125 0.000 1.081 78 H CA 1.894 57.929 56.048 -0.022 0.000 1.345 78 H CB -0.086 29.581 29.762 -0.157 0.000 1.393 78 H HN 0.719 nan 8.280 nan 0.000 0.520 79 Y N 0.287 120.738 120.300 0.252 0.000 2.128 79 Y HA -0.249 4.303 4.550 0.002 0.000 0.284 79 Y C 2.979 179.215 175.900 0.561 0.000 1.154 79 Y CA 0.630 58.983 58.100 0.421 0.000 1.149 79 Y CB -0.167 38.380 38.460 0.145 0.000 0.976 79 Y HN 0.258 nan 8.280 nan 0.000 0.505 80 A N 0.419 123.532 122.820 0.488 0.000 1.877 80 A HA -0.155 4.166 4.320 0.002 0.000 0.216 80 A C 2.490 180.243 177.584 0.281 0.000 1.186 80 A CA 1.862 54.130 52.037 0.385 0.000 0.620 80 A CB -1.523 17.625 19.000 0.248 0.000 0.822 80 A HN 0.489 nan 8.150 nan 0.000 0.443 81 G N -2.193 106.709 108.800 0.169 0.000 2.422 81 G HA2 -0.235 3.727 3.960 0.002 0.000 0.218 81 G HA3 -0.235 3.727 3.960 0.002 0.000 0.218 81 G C 1.497 176.424 174.900 0.044 0.000 1.140 81 G CA 1.154 46.296 45.100 0.070 0.000 0.775 81 G HN 0.574 nan 8.290 nan 0.000 0.545 82 Y N -0.619 119.642 120.300 -0.065 0.000 2.352 82 Y HA -0.048 4.504 4.550 0.002 0.000 0.292 82 Y C 2.175 178.061 175.900 -0.022 0.000 1.136 82 Y CA 0.871 58.936 58.100 -0.059 0.000 1.227 82 Y CB -0.094 38.393 38.460 0.045 0.000 0.991 82 Y HN 0.366 nan 8.280 nan 0.000 0.545 83 W N 0.943 122.069 121.300 -0.291 0.000 2.640 83 W HA -0.035 4.626 4.660 0.002 0.000 0.271 83 W C 2.191 178.533 176.519 -0.295 0.000 1.218 83 W CA 0.846 57.893 57.345 -0.497 0.000 1.382 83 W CB 0.023 29.205 29.460 -0.464 0.000 1.067 83 W HN 0.005 nan 8.180 nan 0.000 0.590 84 K N 1.074 121.412 120.400 -0.104 0.000 2.063 84 K HA -0.194 4.127 4.320 0.002 0.000 0.208 84 K C 1.956 178.389 176.600 -0.278 0.000 1.048 84 K CA 1.886 58.079 56.287 -0.158 0.000 0.928 84 K CB -0.327 32.149 32.500 -0.040 0.000 0.713 84 K HN 0.036 nan 8.250 nan 0.000 0.442 85 A N 0.689 123.337 122.820 -0.287 0.000 1.968 85 A HA -0.032 4.289 4.320 0.002 0.000 0.217 85 A C 2.203 179.531 177.584 -0.427 0.000 1.169 85 A CA 1.147 53.004 52.037 -0.301 0.000 0.638 85 A CB -0.370 18.490 19.000 -0.234 0.000 0.812 85 A HN 0.167 nan 8.150 nan 0.000 0.446 86 V N 0.106 119.639 119.914 -0.635 0.000 2.261 86 V HA -0.347 3.774 4.120 0.002 0.000 0.246 86 V C 2.650 178.353 176.094 -0.651 0.000 1.047 86 V CA 2.358 64.229 62.300 -0.715 0.000 1.015 86 V CB -1.002 30.154 31.823 -1.112 0.000 0.642 86 V HN 0.645 nan 8.190 nan 0.000 0.446 87 Q N -0.473 118.825 119.800 -0.837 0.000 2.096 87 Q HA -0.297 4.045 4.340 0.002 0.000 0.204 87 Q C 2.314 178.029 176.000 -0.476 0.000 0.982 87 Q CA 2.024 57.326 55.803 -0.835 0.000 0.850 87 Q CB -0.221 28.085 28.738 -0.720 0.000 0.901 87 Q HN 0.651 nan 8.270 nan 0.000 0.422 88 E N 0.785 120.771 120.200 -0.357 0.000 2.085 88 E HA -0.208 4.144 4.350 0.002 0.000 0.194 88 E C 1.716 178.192 176.600 -0.207 0.000 0.994 88 E CA 0.810 57.068 56.400 -0.237 0.000 0.801 88 E CB -0.220 29.361 29.700 -0.198 0.000 0.743 88 E HN 0.230 nan 8.360 nan 0.000 0.453 89 L N -0.437 120.648 121.223 -0.230 0.000 2.017 89 L HA -0.080 4.261 4.340 0.002 0.000 0.208 89 L C 2.079 178.873 176.870 -0.125 0.000 1.073 89 L CA 2.147 56.873 54.840 -0.190 0.000 0.745 89 L CB -0.895 41.029 42.059 -0.225 0.000 0.894 89 L HN 0.437 nan 8.230 nan 0.000 0.432 90 W N -0.090 121.021 121.300 -0.316 0.000 2.335 90 W HA -0.231 4.430 4.660 0.002 0.000 0.311 90 W C 2.263 178.658 176.519 -0.207 0.000 1.213 90 W CA 2.192 59.377 57.345 -0.266 0.000 1.274 90 W CB -0.274 28.926 29.460 -0.433 0.000 1.148 90 W HN 0.137 nan 8.180 nan 0.000 0.498 91 L N 0.404 121.551 121.223 -0.126 0.000 2.046 91 L HA -0.229 4.112 4.340 0.002 0.000 0.208 91 L C 2.834 179.565 176.870 -0.232 0.000 1.077 91 L CA 1.249 55.957 54.840 -0.220 0.000 0.747 91 L CB -0.808 41.194 42.059 -0.094 0.000 0.896 91 L HN -0.100 nan 8.230 nan 0.000 0.432 92 R N -0.034 120.357 120.500 -0.181 0.000 2.090 92 R HA -0.042 4.299 4.340 0.002 0.000 0.228 92 R C 2.209 178.412 176.300 -0.163 0.000 1.110 92 R CA 1.104 57.112 56.100 -0.152 0.000 0.973 92 R CB -0.778 29.445 30.300 -0.130 0.000 0.869 92 R HN 0.369 nan 8.270 nan 0.000 0.440 93 L N -0.674 120.441 121.223 -0.179 0.000 2.017 93 L HA -0.199 4.142 4.340 0.002 0.000 0.208 93 L C 2.422 179.176 176.870 -0.193 0.000 1.073 93 L CA 1.362 56.107 54.840 -0.159 0.000 0.745 93 L CB -0.585 41.398 42.059 -0.126 0.000 0.894 93 L HN 0.090 nan 8.230 nan 0.000 0.432 94 Y N 0.790 120.795 120.300 -0.492 0.000 2.293 94 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 94 Y C 2.194 177.881 175.900 -0.356 0.000 1.137 94 Y CA 1.412 59.184 58.100 -0.547 0.000 1.202 94 Y CB -0.026 37.753 38.460 -1.134 0.000 0.990 94 Y HN 0.237 nan 8.280 nan 0.000 0.537 95 Q N -0.492 119.115 119.800 -0.322 0.000 2.247 95 Q HA 0.122 4.463 4.340 0.002 0.000 0.204 95 Q C 0.509 176.397 176.000 -0.187 0.000 0.872 95 Q CA -0.071 55.568 55.803 -0.273 0.000 0.951 95 Q CB 0.557 29.190 28.738 -0.175 0.000 1.099 95 Q HN 0.153 nan 8.270 nan 0.000 0.501 96 S N 0.911 116.507 115.700 -0.173 0.000 2.560 96 S HA 0.038 4.509 4.470 0.002 0.000 0.284 96 S C 0.931 175.476 174.600 -0.093 0.000 1.327 96 S CA -0.292 57.839 58.200 -0.114 0.000 1.055 96 S CB 0.481 63.620 63.200 -0.101 0.000 0.868 96 S HN 0.269 nan 8.310 nan 0.000 0.506 97 N N 2.745 121.411 118.700 -0.055 0.000 2.463 97 N HA 0.142 4.884 4.740 0.002 0.000 0.181 97 N C 0.135 175.640 175.510 -0.008 0.000 1.078 97 N CA 0.238 53.270 53.050 -0.029 0.000 0.902 97 N CB -0.339 38.144 38.487 -0.005 0.000 0.970 97 N HN 0.539 nan 8.380 nan 0.000 0.451 98 L N 0.711 121.925 121.223 -0.014 0.000 2.464 98 L HA 0.134 4.476 4.340 0.002 0.000 0.264 98 L C 0.361 177.226 176.870 -0.009 0.000 1.199 98 L CA -0.487 54.356 54.840 0.004 0.000 0.818 98 L CB 0.779 42.837 42.059 -0.001 0.000 1.102 98 L HN -0.236 nan 8.230 nan 0.000 0.473 99 V N 3.740 123.662 119.914 0.014 0.000 2.508 99 V HA 0.128 4.249 4.120 0.002 0.000 0.281 99 V C 0.262 176.305 176.094 -0.084 0.000 1.041 99 V CA 0.034 62.319 62.300 -0.024 0.000 1.016 99 V CB 0.695 32.544 31.823 0.044 0.000 0.984 99 V HN 0.396 nan 8.190 nan 0.000 0.478 100 L N 6.012 127.142 121.223 -0.155 0.000 2.325 100 L HA 0.622 4.963 4.340 0.002 0.000 0.281 100 L C -0.750 176.017 176.870 -0.170 0.000 1.004 100 L CA -0.620 54.146 54.840 -0.123 0.000 0.823 100 L CB 2.024 44.029 42.059 -0.090 0.000 1.236 100 L HN 0.349 nan 8.230 nan 0.000 0.415 101 V N 1.878 121.728 119.914 -0.107 0.000 2.487 101 V HA 0.333 4.455 4.120 0.002 0.000 0.298 101 V C 0.026 176.117 176.094 -0.005 0.000 1.028 101 V CA -0.448 61.804 62.300 -0.080 0.000 0.860 101 V CB 2.014 33.797 31.823 -0.067 0.000 0.991 101 V HN 0.744 nan 8.190 nan 0.000 0.427 102 S N 3.647 119.350 115.700 0.004 0.000 2.452 102 S HA 0.587 5.059 4.470 0.002 0.000 0.284 102 S C 0.372 174.961 174.600 -0.020 0.000 1.171 102 S CA -0.326 57.899 58.200 0.042 0.000 1.064 102 S CB 1.201 64.404 63.200 0.005 0.000 0.967 102 S HN 0.973 nan 8.310 nan 0.000 0.484 103 A N 4.882 127.720 122.820 0.029 0.000 2.621 103 A HA 0.465 4.786 4.320 0.002 0.000 0.329 103 A C 0.016 177.596 177.584 -0.007 0.000 1.458 103 A CA -0.524 51.520 52.037 0.011 0.000 1.052 103 A CB -0.548 18.468 19.000 0.028 0.000 1.142 103 A HN 0.858 nan 8.150 nan 0.000 0.523 104 I N 3.426 123.897 120.570 -0.166 0.000 2.278 104 I HA 0.087 4.259 4.170 0.002 0.000 0.296 104 I C 0.402 176.462 176.117 -0.095 0.000 1.121 104 I CA -0.383 60.695 61.300 -0.371 0.000 1.267 104 I CB 0.293 37.961 38.000 -0.553 0.000 1.447 104 I HN 0.716 nan 8.210 nan 0.000 0.509 105 N N 5.246 123.951 118.700 0.009 0.000 2.453 105 N HA 0.356 5.097 4.740 0.002 0.000 0.270 105 N C -0.139 175.138 175.510 -0.388 0.000 1.195 105 N CA -0.374 52.673 53.050 -0.004 0.000 0.902 105 N CB 1.145 39.674 38.487 0.070 0.000 1.186 105 N HN 0.640 nan 8.380 nan 0.000 0.510 106 G N -1.387 107.000 108.800 -0.688 0.000 2.441 106 G HA2 0.587 4.548 3.960 0.002 0.000 0.294 106 G HA3 0.587 4.548 3.960 0.002 0.000 0.294 106 G C -1.545 173.038 174.900 -0.528 0.000 1.393 106 G CA -0.399 44.057 45.100 -1.072 0.000 0.796 106 G HN 0.351 nan 8.290 nan 0.000 0.494 107 A N -1.223 121.431 122.820 -0.276 0.000 2.531 107 A HA 0.436 4.757 4.320 0.002 0.000 0.236 107 A C 0.579 178.207 177.584 0.074 0.000 1.062 107 A CA 0.777 52.819 52.037 0.008 0.000 0.760 107 A CB 0.229 19.270 19.000 0.069 0.000 0.995 107 A HN 1.883 nan 8.150 nan 0.000 0.501 108 C N 5.756 125.109 119.300 0.089 0.000 3.498 108 C HA 0.485 4.946 4.460 0.002 0.000 0.218 108 C C -2.148 172.908 174.990 0.111 0.000 1.284 108 C CA -1.643 57.452 59.018 0.128 0.000 1.343 108 C CB -0.237 27.521 27.740 0.030 0.000 1.825 108 C HN 0.813 nan 8.230 nan 0.000 0.518 109 P HA 0.213 nan 4.420 nan 0.000 0.302 109 P C 0.906 178.260 177.300 0.089 0.000 1.301 109 P CA 0.485 63.634 63.100 0.083 0.000 0.745 109 P CB 0.649 32.392 31.700 0.071 0.000 1.331 110 A N 0.089 122.949 122.820 0.067 0.000 1.873 110 A HA -0.167 4.154 4.320 0.002 0.000 0.218 110 A C 2.463 180.087 177.584 0.068 0.000 1.193 110 A CA 2.743 54.812 52.037 0.053 0.000 0.629 110 A CB -2.156 16.862 19.000 0.029 0.000 0.826 110 A HN 0.648 nan 8.150 nan 0.000 0.447 111 G N -1.201 107.648 108.800 0.081 0.000 2.443 111 G HA2 0.104 4.065 3.960 0.002 0.000 0.219 111 G HA3 0.104 4.065 3.960 0.002 0.000 0.219 111 G C 1.451 176.414 174.900 0.106 0.000 1.131 111 G CA 1.204 46.352 45.100 0.081 0.000 0.775 111 G HN 0.773 nan 8.290 nan 0.000 0.547 112 G N 0.183 109.075 108.800 0.153 0.000 2.422 112 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 112 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 112 G C 1.751 176.817 174.900 0.277 0.000 1.146 112 G CA 1.250 46.515 45.100 0.275 0.000 0.769 112 G HN 0.441 nan 8.290 nan 0.000 0.547 113 C N 0.007 119.410 119.300 0.172 0.000 2.448 113 C HA 0.142 4.603 4.460 0.002 0.000 0.280 113 C C 2.710 177.796 174.990 0.160 0.000 1.398 113 C CA 0.345 59.448 59.018 0.141 0.000 1.774 113 C CB -1.045 26.753 27.740 0.097 0.000 1.888 113 C HN 0.533 nan 8.230 nan 0.000 0.519 114 L N 0.535 121.853 121.223 0.157 0.000 2.081 114 L HA -0.171 4.171 4.340 0.002 0.000 0.212 114 L C 2.373 179.373 176.870 0.216 0.000 1.080 114 L CA 1.808 56.780 54.840 0.221 0.000 0.754 114 L CB -0.163 42.000 42.059 0.173 0.000 0.893 114 L HN 0.202 nan 8.230 nan 0.000 0.433 115 V N -0.319 119.707 119.914 0.186 0.000 2.302 115 V HA -0.136 3.985 4.120 0.002 0.000 0.243 115 V C 2.741 178.976 176.094 0.236 0.000 1.036 115 V CA 1.462 63.881 62.300 0.198 0.000 1.020 115 V CB -0.834 31.120 31.823 0.219 0.000 0.657 115 V HN 0.553 nan 8.190 nan 0.000 0.453 116 A N 0.034 123.016 122.820 0.269 0.000 1.877 116 A HA -0.146 4.176 4.320 0.002 0.000 0.216 116 A C 2.168 179.795 177.584 0.072 0.000 1.186 116 A CA 1.760 53.869 52.037 0.120 0.000 0.620 116 A CB -0.628 18.352 19.000 -0.034 0.000 0.822 116 A HN 0.499 nan 8.150 nan 0.000 0.443 117 L N 0.117 121.400 121.223 0.100 0.000 2.275 117 L HA -0.108 4.234 4.340 0.002 0.000 0.215 117 L C 2.555 179.505 176.870 0.134 0.000 1.119 117 L CA 1.529 56.431 54.840 0.104 0.000 0.790 117 L CB -0.617 41.522 42.059 0.134 0.000 0.919 117 L HN 0.647 nan 8.230 nan 0.000 0.443 118 T N -4.566 110.065 114.554 0.128 0.000 3.100 118 T HA 0.067 4.418 4.350 0.002 0.000 0.253 118 T C 0.928 175.649 174.700 0.034 0.000 1.118 118 T CA -0.325 61.846 62.100 0.117 0.000 1.058 118 T CB -0.614 68.246 68.868 -0.012 0.000 0.953 118 T HN 0.135 nan 8.240 nan 0.000 0.515 119 C N 2.390 121.699 119.300 0.015 0.000 2.553 119 C HA 0.270 4.731 4.460 0.002 0.000 0.345 119 C C 1.795 176.723 174.990 -0.103 0.000 1.369 119 C CA -0.554 58.433 59.018 -0.052 0.000 2.447 119 C CB 0.643 28.363 27.740 -0.033 0.000 2.358 119 C HN 0.496 nan 8.230 nan 0.000 0.676 120 D N -1.232 119.035 120.400 -0.221 0.000 2.289 120 D HA 0.082 4.723 4.640 0.002 0.000 0.207 120 D C -0.326 175.786 176.300 -0.314 0.000 0.966 120 D CA 1.377 55.159 54.000 -0.364 0.000 0.868 120 D CB 0.181 40.524 40.800 -0.762 0.000 0.943 120 D HN 0.617 nan 8.370 nan 0.000 0.514 121 Y N -0.208 119.848 120.300 -0.407 0.000 2.521 121 Y HA 0.338 4.889 4.550 0.001 0.000 0.332 121 Y C -1.199 174.601 175.900 -0.167 0.000 1.121 121 Y CA -0.956 56.978 58.100 -0.276 0.000 1.037 121 Y CB 1.358 39.564 38.460 -0.423 0.000 1.330 121 Y HN -0.409 nan 8.280 nan 0.000 0.452 122 R N 5.897 126.104 120.500 -0.487 0.000 2.476 122 R HA 0.684 5.026 4.340 0.002 0.000 0.305 122 R C -1.697 174.389 176.300 -0.356 0.000 0.965 122 R CA -0.678 55.230 56.100 -0.321 0.000 0.867 122 R CB 1.808 31.955 30.300 -0.256 0.000 1.176 122 R HN 0.563 nan 8.270 nan 0.000 0.447 123 I N 3.801 124.264 120.570 -0.178 0.000 2.406 123 I HA 0.305 4.476 4.170 0.002 0.000 0.290 123 I C -1.022 175.044 176.117 -0.084 0.000 0.999 123 I CA -0.946 60.297 61.300 -0.094 0.000 1.124 123 I CB 1.803 39.818 38.000 0.025 0.000 1.289 123 I HN 0.282 nan 8.210 nan 0.000 0.441 124 L N 6.560 127.748 121.223 -0.059 0.000 2.322 124 L HA 0.767 5.109 4.340 0.002 0.000 0.281 124 L C 0.167 177.061 176.870 0.041 0.000 1.014 124 L CA -0.274 54.554 54.840 -0.020 0.000 0.815 124 L CB 1.444 43.487 42.059 -0.027 0.000 1.247 124 L HN 0.698 nan 8.230 nan 0.000 0.421 125 A N 2.862 125.751 122.820 0.116 0.000 2.477 125 A HA 0.169 4.490 4.320 0.002 0.000 0.246 125 A C 0.030 177.652 177.584 0.063 0.000 1.078 125 A CA -0.147 51.969 52.037 0.132 0.000 0.770 125 A CB -0.130 19.031 19.000 0.269 0.000 1.011 125 A HN 0.748 nan 8.150 nan 0.000 0.494 126 D N 1.804 122.198 120.400 -0.009 0.000 2.619 126 D HA 0.078 4.720 4.640 0.002 0.000 0.224 126 D C -0.502 175.713 176.300 -0.142 0.000 1.133 126 D CA 0.205 54.174 54.000 -0.051 0.000 1.017 126 D CB -0.359 40.423 40.800 -0.029 0.000 1.077 126 D HN 0.456 nan 8.370 nan 0.000 0.503 127 N N 2.445 120.980 118.700 -0.275 0.000 2.399 127 N HA 0.245 4.986 4.740 0.002 0.000 0.280 127 N C -2.077 173.258 175.510 -0.291 0.000 1.008 127 N CA -1.984 50.783 53.050 -0.471 0.000 0.894 127 N CB 2.330 40.081 38.487 -1.227 0.000 1.273 127 N HN -0.033 nan 8.380 nan 0.000 0.486 128 P HA -0.057 nan 4.420 nan 0.000 0.223 128 P C 0.585 177.876 177.300 -0.015 0.000 1.144 128 P CA 1.038 64.102 63.100 -0.061 0.000 0.783 128 P CB 0.404 32.078 31.700 -0.044 0.000 0.771 129 R N -1.803 118.679 120.500 -0.030 0.000 2.276 129 R HA -0.007 4.334 4.340 0.002 0.000 0.203 129 R C 0.384 176.872 176.300 0.314 0.000 1.017 129 R CA 0.464 56.635 56.100 0.118 0.000 1.010 129 R CB -0.283 30.110 30.300 0.154 0.000 0.900 129 R HN 0.202 nan 8.270 nan 0.000 0.469 130 Y N 0.326 120.646 120.300 0.033 0.000 2.817 130 Y HA 0.173 4.725 4.550 0.004 0.000 0.339 130 Y C 0.155 176.076 175.900 0.035 0.000 1.281 130 Y CA -1.932 56.190 58.100 0.036 0.000 1.564 130 Y CB -0.598 37.878 38.460 0.027 0.000 1.628 130 Y HN -0.024 nan 8.280 nan 0.000 0.489 131 C N 2.837 122.250 119.300 0.188 0.000 2.398 131 C HA 0.649 5.111 4.460 0.002 0.000 0.364 131 C C 0.649 175.707 174.990 0.113 0.000 1.219 131 C CA -1.042 58.055 59.018 0.132 0.000 2.312 131 C CB 0.842 28.636 27.740 0.091 0.000 2.428 131 C HN 0.717 nan 8.230 nan 0.000 0.564 132 I N 1.753 122.403 120.570 0.133 0.000 2.533 132 I HA 0.776 4.947 4.170 0.002 0.000 0.290 132 I C -0.036 176.197 176.117 0.194 0.000 1.056 132 I CA 0.555 61.931 61.300 0.126 0.000 1.057 132 I CB 1.618 39.667 38.000 0.082 0.000 1.240 132 I HN 0.882 nan 8.210 nan 0.000 0.423 133 G N 6.176 115.057 108.800 0.136 0.000 2.315 133 G HA2 0.235 4.197 3.960 0.002 0.000 0.294 133 G HA3 0.235 4.197 3.960 0.002 0.000 0.294 133 G C -1.919 173.025 174.900 0.072 0.000 1.300 133 G CA -0.945 44.243 45.100 0.148 0.000 0.843 133 G HN 0.539 nan 8.290 nan 0.000 0.527 134 L N 2.267 123.522 121.223 0.054 0.000 2.352 134 L HA 0.274 4.615 4.340 0.002 0.000 0.272 134 L C 0.631 177.492 176.870 -0.015 0.000 1.109 134 L CA -0.808 54.041 54.840 0.014 0.000 0.952 134 L CB 0.577 42.635 42.059 -0.001 0.000 1.314 134 L HN 0.649 nan 8.230 nan 0.000 0.427 135 N N 0.727 119.420 118.700 -0.012 0.000 2.295 135 N HA -0.045 4.696 4.740 0.002 0.000 0.221 135 N C 0.767 176.267 175.510 -0.017 0.000 1.129 135 N CA -0.208 52.827 53.050 -0.026 0.000 0.836 135 N CB 0.369 38.844 38.487 -0.021 0.000 1.040 135 N HN 0.377 nan 8.380 nan 0.000 0.494 136 E N 0.469 120.657 120.200 -0.019 0.000 2.097 136 E HA -0.200 4.151 4.350 0.002 0.000 0.196 136 E C 1.709 178.297 176.600 -0.020 0.000 1.000 136 E CA 2.599 58.989 56.400 -0.016 0.000 0.804 136 E CB -0.388 29.288 29.700 -0.040 0.000 0.740 136 E HN 0.685 nan 8.360 nan 0.000 0.454 137 T N -1.081 113.452 114.554 -0.034 0.000 2.915 137 T HA -0.142 4.209 4.350 0.002 0.000 0.269 137 T C 1.631 176.318 174.700 -0.022 0.000 1.071 137 T CA 0.693 62.774 62.100 -0.032 0.000 1.132 137 T CB -0.090 68.754 68.868 -0.040 0.000 0.878 137 T HN -0.008 nan 8.240 nan 0.000 0.479 138 Q N 0.486 120.274 119.800 -0.021 0.000 2.234 138 Q HA 0.039 4.380 4.340 0.002 0.000 0.206 138 Q C 1.582 177.581 176.000 -0.002 0.000 0.980 138 Q CA 0.843 56.638 55.803 -0.014 0.000 0.869 138 Q CB -0.263 28.465 28.738 -0.015 0.000 0.912 138 Q HN 0.450 nan 8.270 nan 0.000 0.436 139 L N -1.318 119.908 121.223 0.006 0.000 2.607 139 L HA 0.231 4.573 4.340 0.002 0.000 0.228 139 L C 1.229 178.114 176.870 0.025 0.000 1.123 139 L CA 0.899 55.752 54.840 0.021 0.000 0.890 139 L CB -0.365 41.715 42.059 0.035 0.000 1.103 139 L HN 0.303 nan 8.230 nan 0.000 0.468 140 G N 0.735 109.543 108.800 0.013 0.000 2.141 140 G HA2 -0.242 3.720 3.960 0.002 0.000 0.242 140 G HA3 -0.242 3.720 3.960 0.002 0.000 0.242 140 G C 0.374 175.287 174.900 0.022 0.000 0.982 140 G CA 0.547 45.658 45.100 0.017 0.000 0.662 140 G HN 0.433 nan 8.290 nan 0.000 0.527 141 I N -2.002 118.570 120.570 0.003 0.000 3.445 141 I HA 0.934 5.105 4.170 0.002 0.000 0.303 141 I C 0.231 176.295 176.117 -0.088 0.000 1.129 141 I CA -2.053 59.220 61.300 -0.045 0.000 0.989 141 I CB 2.051 40.057 38.000 0.009 0.000 1.314 141 I HN 0.273 nan 8.210 nan 0.000 0.488 142 I N -0.282 120.199 120.570 -0.149 0.000 2.934 142 I HA 0.850 5.021 4.170 0.002 0.000 0.306 142 I C -0.161 175.862 176.117 -0.156 0.000 1.110 142 I CA -1.013 60.203 61.300 -0.141 0.000 1.019 142 I CB 2.033 39.940 38.000 -0.154 0.000 1.227 142 I HN 0.800 nan 8.210 nan 0.000 0.434 143 A N 4.127 126.852 122.820 -0.157 0.000 2.462 143 A HA 0.584 4.905 4.320 0.002 0.000 0.243 143 A C -2.349 175.046 177.584 -0.316 0.000 1.076 143 A CA -1.029 50.873 52.037 -0.224 0.000 0.773 143 A CB -0.874 18.002 19.000 -0.207 0.000 1.010 143 A HN 0.638 nan 8.150 nan 0.000 0.493 144 P HA 0.072 nan 4.420 nan 0.000 0.267 144 P C 0.702 177.527 177.300 -0.790 0.000 1.200 144 P CA -0.097 62.551 63.100 -0.753 0.000 0.772 144 P CB 0.144 30.970 31.700 -1.457 0.000 0.855 145 F N 2.006 121.663 119.950 -0.489 0.000 2.161 145 F HA -0.148 4.381 4.527 0.002 0.000 0.300 145 F C 1.800 177.434 175.800 -0.276 0.000 1.089 145 F CA 0.715 58.552 58.000 -0.273 0.000 1.282 145 F CB -1.621 37.318 39.000 -0.101 0.000 1.010 145 F HN 0.400 nan 8.300 nan 0.000 0.485 146 W N 0.387 121.114 121.300 -0.955 0.000 2.436 146 W HA 0.012 4.673 4.660 0.002 0.000 0.284 146 W C 1.643 177.716 176.519 -0.745 0.000 1.225 146 W CA 0.312 57.088 57.345 -0.948 0.000 1.271 146 W CB -1.309 27.185 29.460 -1.610 0.000 1.114 146 W HN 0.199 nan 8.180 nan 0.000 0.559 147 L N 2.150 122.870 121.223 -0.839 0.000 2.095 147 L HA -0.086 4.255 4.340 0.002 0.000 0.204 147 L C 2.792 179.525 176.870 -0.229 0.000 1.080 147 L CA 1.888 56.437 54.840 -0.484 0.000 0.759 147 L CB -0.987 40.660 42.059 -0.686 0.000 0.914 147 L HN -0.210 nan 8.230 nan 0.000 0.439 148 K N -0.101 120.149 120.400 -0.249 0.000 2.032 148 K HA -0.233 4.088 4.320 0.002 0.000 0.209 148 K C 1.609 178.194 176.600 -0.025 0.000 1.048 148 K CA 2.109 58.331 56.287 -0.109 0.000 0.927 148 K CB -0.469 31.975 32.500 -0.093 0.000 0.712 148 K HN 0.353 nan 8.250 nan 0.000 0.441 149 D N 0.237 120.643 120.400 0.009 0.000 2.123 149 D HA -0.112 4.529 4.640 0.002 0.000 0.196 149 D C 1.816 178.185 176.300 0.115 0.000 0.992 149 D CA 1.655 55.712 54.000 0.095 0.000 0.833 149 D CB -0.427 40.470 40.800 0.161 0.000 0.954 149 D HN 0.340 nan 8.370 nan 0.000 0.455 150 T N 1.152 115.776 114.554 0.117 0.000 2.746 150 T HA -0.140 4.211 4.350 0.002 0.000 0.267 150 T C 1.952 176.727 174.700 0.126 0.000 1.039 150 T CA 0.550 62.751 62.100 0.168 0.000 1.142 150 T CB -0.323 68.706 68.868 0.269 0.000 0.866 150 T HN 0.043 nan 8.240 nan 0.000 0.444 151 L N 1.317 122.584 121.223 0.074 0.000 2.046 151 L HA 0.007 4.348 4.340 0.002 0.000 0.208 151 L C 2.472 179.371 176.870 0.048 0.000 1.077 151 L CA 1.873 56.745 54.840 0.053 0.000 0.747 151 L CB -0.612 41.463 42.059 0.026 0.000 0.896 151 L HN 0.260 nan 8.230 nan 0.000 0.432 152 E N -0.747 119.481 120.200 0.046 0.000 2.118 152 E HA -0.256 4.095 4.350 0.002 0.000 0.195 152 E C 1.714 178.364 176.600 0.083 0.000 0.992 152 E CA 1.362 57.793 56.400 0.052 0.000 0.804 152 E CB -0.033 29.704 29.700 0.061 0.000 0.741 152 E HN 0.533 nan 8.360 nan 0.000 0.458 153 N N -0.426 118.340 118.700 0.110 0.000 2.381 153 N HA -0.083 4.659 4.740 0.002 0.000 0.182 153 N C 1.375 176.948 175.510 0.104 0.000 1.025 153 N CA 1.440 54.567 53.050 0.128 0.000 0.888 153 N CB -0.158 38.439 38.487 0.183 0.000 0.965 153 N HN 0.182 nan 8.380 nan 0.000 0.438 154 T N 0.328 114.931 114.554 0.083 0.000 2.983 154 T HA 0.149 4.501 4.350 0.002 0.000 0.250 154 T C 1.739 176.451 174.700 0.019 0.000 1.037 154 T CA 0.502 62.633 62.100 0.051 0.000 1.142 154 T CB 0.273 69.165 68.868 0.041 0.000 0.876 154 T HN 0.397 nan 8.240 nan 0.000 0.455 155 I N -1.802 118.775 120.570 0.013 0.000 4.240 155 I HA 0.614 4.785 4.170 0.002 0.000 0.331 155 I C 0.676 176.801 176.117 0.013 0.000 1.381 155 I CA -0.448 60.845 61.300 -0.012 0.000 1.136 155 I CB 0.229 38.197 38.000 -0.055 0.000 1.137 155 I HN 0.258 nan 8.210 nan 0.000 0.411 156 G N 1.760 110.584 108.800 0.040 0.000 2.730 156 G HA2 -0.257 3.705 3.960 0.002 0.000 0.686 156 G HA3 -0.257 3.705 3.960 0.002 0.000 0.686 156 G C 0.330 175.277 174.900 0.079 0.000 1.343 156 G CA 0.206 45.348 45.100 0.069 0.000 0.826 156 G HN 0.465 nan 8.290 nan 0.000 0.582 157 H N 0.906 119.995 119.070 0.032 0.000 2.321 157 H HA -0.040 4.517 4.556 0.002 0.000 0.300 157 H C 2.637 177.983 175.328 0.031 0.000 1.087 157 H CA 2.145 58.213 56.048 0.032 0.000 1.319 157 H CB 0.088 29.868 29.762 0.029 0.000 1.379 157 H HN 0.513 nan 8.280 nan 0.000 0.501 158 R N 0.964 121.566 120.500 0.170 0.000 2.070 158 R HA -0.089 4.252 4.340 0.002 0.000 0.233 158 R C 2.360 178.679 176.300 0.033 0.000 1.137 158 R CA 1.444 57.614 56.100 0.117 0.000 0.945 158 R CB -0.813 29.554 30.300 0.112 0.000 0.845 158 R HN 0.396 nan 8.270 nan 0.000 0.430 159 A N 0.589 123.429 122.820 0.033 0.000 1.933 159 A HA -0.061 4.261 4.320 0.002 0.000 0.218 159 A C 2.380 179.984 177.584 0.032 0.000 1.175 159 A CA 1.817 53.877 52.037 0.038 0.000 0.628 159 A CB -0.645 18.366 19.000 0.017 0.000 0.814 159 A HN 0.502 nan 8.150 nan 0.000 0.444 160 A N -0.348 122.458 122.820 -0.022 0.000 1.933 160 A HA -0.176 4.146 4.320 0.002 0.000 0.218 160 A C 2.011 179.542 177.584 -0.087 0.000 1.175 160 A CA 1.757 53.766 52.037 -0.047 0.000 0.628 160 A CB -0.531 18.414 19.000 -0.091 0.000 0.814 160 A HN 0.680 nan 8.150 nan 0.000 0.444 161 E N -0.276 119.828 120.200 -0.160 0.000 2.058 161 E HA -0.272 4.079 4.350 0.002 0.000 0.194 161 E C 2.293 178.868 176.600 -0.042 0.000 0.997 161 E CA 1.515 57.837 56.400 -0.129 0.000 0.801 161 E CB -0.159 29.453 29.700 -0.146 0.000 0.746 161 E HN 0.618 nan 8.360 nan 0.000 0.450 162 R N -0.014 120.483 120.500 -0.004 0.000 2.066 162 R HA -0.107 4.234 4.340 0.002 0.000 0.232 162 R C 2.307 178.619 176.300 0.019 0.000 1.131 162 R CA 1.366 57.477 56.100 0.019 0.000 0.955 162 R CB -0.359 29.970 30.300 0.049 0.000 0.851 162 R HN 0.198 nan 8.270 nan 0.000 0.432 163 A N 1.046 123.909 122.820 0.071 0.000 1.908 163 A HA -0.143 4.178 4.320 0.002 0.000 0.218 163 A C 2.199 179.781 177.584 -0.003 0.000 1.181 163 A CA 1.342 53.428 52.037 0.081 0.000 0.627 163 A CB -0.548 18.613 19.000 0.268 0.000 0.818 163 A HN 0.367 nan 8.150 nan 0.000 0.445 164 L N -1.178 120.039 121.223 -0.009 0.000 2.044 164 L HA -0.199 4.142 4.340 0.002 0.000 0.205 164 L C 2.943 179.786 176.870 -0.045 0.000 1.075 164 L CA 1.411 56.230 54.840 -0.036 0.000 0.747 164 L CB -0.540 41.489 42.059 -0.051 0.000 0.903 164 L HN 0.460 nan 8.230 nan 0.000 0.435 165 Q N -0.128 119.648 119.800 -0.040 0.000 2.050 165 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 165 Q C 2.206 178.180 176.000 -0.042 0.000 0.980 165 Q CA 1.338 57.119 55.803 -0.038 0.000 0.840 165 Q CB -0.111 28.610 28.738 -0.028 0.000 0.898 165 Q HN 0.501 nan 8.270 nan 0.000 0.424 166 L N -0.390 120.804 121.223 -0.049 0.000 2.552 166 L HA 0.065 4.406 4.340 0.002 0.000 0.227 166 L C 0.971 177.791 176.870 -0.084 0.000 1.146 166 L CA 0.254 55.055 54.840 -0.064 0.000 0.858 166 L CB -0.364 41.649 42.059 -0.076 0.000 0.969 166 L HN 0.394 nan 8.230 nan 0.000 0.451 167 G N 1.440 110.192 108.800 -0.080 0.000 2.356 167 G HA2 -0.292 3.670 3.960 0.002 0.000 0.296 167 G HA3 -0.292 3.670 3.960 0.002 0.000 0.296 167 G C 0.162 174.983 174.900 -0.132 0.000 1.022 167 G CA -0.054 44.997 45.100 -0.082 0.000 0.961 167 G HN 0.268 nan 8.290 nan 0.000 0.510 168 L N -0.713 120.377 121.223 -0.223 0.000 2.416 168 L HA 0.371 4.712 4.340 0.002 0.000 0.272 168 L C 1.052 177.678 176.870 -0.407 0.000 1.161 168 L CA -0.299 54.294 54.840 -0.412 0.000 0.845 168 L CB 0.793 42.370 42.059 -0.802 0.000 1.119 168 L HN 0.109 nan 8.230 nan 0.000 0.464 169 L N 4.226 125.261 121.223 -0.314 0.000 2.283 169 L HA 0.365 4.707 4.340 0.002 0.000 0.281 169 L C -0.581 176.182 176.870 -0.179 0.000 1.033 169 L CA -0.397 54.342 54.840 -0.168 0.000 0.848 169 L CB 0.465 42.493 42.059 -0.052 0.000 1.226 169 L HN 0.364 nan 8.230 nan 0.000 0.429 170 F N 4.316 124.272 119.950 0.011 0.000 2.506 170 F HA 0.263 4.791 4.527 0.002 0.000 0.371 170 F C -1.691 174.118 175.800 0.016 0.000 1.078 170 F CA -1.953 56.053 58.000 0.009 0.000 1.195 170 F CB 0.006 39.007 39.000 0.001 0.000 1.099 170 F HN 0.277 nan 8.300 nan 0.000 0.548 171 P HA 0.085 nan 4.420 nan 0.000 0.272 171 P C -2.087 175.282 177.300 0.114 0.000 1.240 171 P CA -1.195 61.975 63.100 0.116 0.000 0.791 171 P CB 0.305 32.049 31.700 0.075 0.000 0.978 172 P HA -0.238 nan 4.420 nan 0.000 0.215 172 P C 1.324 178.641 177.300 0.028 0.000 1.157 172 P CA 2.325 65.453 63.100 0.046 0.000 0.874 172 P CB -0.470 31.245 31.700 0.025 0.000 0.790 173 A N -0.433 122.403 122.820 0.028 0.000 1.933 173 A HA -0.229 4.093 4.320 0.002 0.000 0.218 173 A C 2.074 179.669 177.584 0.019 0.000 1.175 173 A CA 1.869 53.916 52.037 0.017 0.000 0.628 173 A CB -1.232 17.779 19.000 0.018 0.000 0.814 173 A HN 0.142 nan 8.150 nan 0.000 0.444 174 E N -0.023 120.214 120.200 0.061 0.000 2.152 174 E HA 0.063 4.414 4.350 0.002 0.000 0.192 174 E C 2.175 178.752 176.600 -0.037 0.000 0.983 174 E CA 1.069 57.520 56.400 0.086 0.000 0.818 174 E CB -0.375 29.469 29.700 0.240 0.000 0.758 174 E HN 0.584 nan 8.360 nan 0.000 0.467 175 A N 0.629 123.436 122.820 -0.021 0.000 1.902 175 A HA -0.141 4.180 4.320 0.002 0.000 0.217 175 A C 2.117 179.584 177.584 -0.196 0.000 1.181 175 A CA 1.067 52.998 52.037 -0.176 0.000 0.623 175 A CB -0.568 18.420 19.000 -0.019 0.000 0.818 175 A HN 0.261 nan 8.150 nan 0.000 0.443 176 L N -0.580 120.579 121.223 -0.105 0.000 2.017 176 L HA -0.168 4.174 4.340 0.002 0.000 0.208 176 L C 2.524 179.335 176.870 -0.099 0.000 1.073 176 L CA 2.607 57.391 54.840 -0.093 0.000 0.745 176 L CB -0.666 41.363 42.059 -0.050 0.000 0.894 176 L HN 0.483 nan 8.230 nan 0.000 0.432 177 Q N -1.164 118.583 119.800 -0.088 0.000 2.084 177 Q HA -0.169 4.173 4.340 0.002 0.000 0.202 177 Q C 2.203 178.134 176.000 -0.115 0.000 0.978 177 Q CA 2.134 57.892 55.803 -0.074 0.000 0.844 177 Q CB -0.520 28.195 28.738 -0.038 0.000 0.898 177 Q HN 0.390 nan 8.270 nan 0.000 0.426 178 V N -1.033 118.751 119.914 -0.217 0.000 3.041 178 V HA 0.104 4.225 4.120 0.002 0.000 0.260 178 V C 1.123 177.083 176.094 -0.223 0.000 1.105 178 V CA 1.587 63.724 62.300 -0.271 0.000 1.125 178 V CB -0.210 31.264 31.823 -0.582 0.000 0.730 178 V HN 0.679 nan 8.190 nan 0.000 0.479 179 G N -0.209 108.468 108.800 -0.205 0.000 2.144 179 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 179 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 179 G C 0.750 175.558 174.900 -0.154 0.000 0.988 179 G CA 0.355 45.370 45.100 -0.142 0.000 0.659 179 G HN 0.504 nan 8.290 nan 0.000 0.522 180 I N 0.473 120.911 120.570 -0.221 0.000 2.761 180 I HA 0.212 4.384 4.170 0.002 0.000 0.261 180 I C 1.309 177.341 176.117 -0.141 0.000 1.198 180 I CA 1.387 62.585 61.300 -0.170 0.000 1.482 180 I CB 0.165 38.040 38.000 -0.209 0.000 1.100 180 I HN 0.341 nan 8.210 nan 0.000 0.445 181 V N -3.079 116.739 119.914 -0.160 0.000 3.046 181 V HA 0.454 4.575 4.120 0.002 0.000 0.316 181 V C 0.043 176.017 176.094 -0.201 0.000 1.104 181 V CA -0.731 61.460 62.300 -0.181 0.000 1.006 181 V CB 1.651 33.381 31.823 -0.155 0.000 1.058 181 V HN -0.032 nan 8.190 nan 0.000 0.440 182 D N 0.122 120.335 120.400 -0.311 0.000 2.338 182 D HA 0.169 4.811 4.640 0.002 0.000 0.208 182 D C 0.387 176.578 176.300 -0.183 0.000 0.997 182 D CA 0.899 54.699 54.000 -0.333 0.000 0.880 182 D CB 0.741 41.046 40.800 -0.825 0.000 0.980 182 D HN 0.703 nan 8.370 nan 0.000 0.509 183 Q N 0.123 119.824 119.800 -0.166 0.000 2.377 183 Q HA 0.478 4.820 4.340 0.002 0.000 0.279 183 Q C -1.499 174.477 176.000 -0.041 0.000 1.049 183 Q CA -0.564 55.215 55.803 -0.040 0.000 0.825 183 Q CB 3.695 32.465 28.738 0.053 0.000 1.401 183 Q HN -0.193 nan 8.270 nan 0.000 0.404 184 V N 2.278 122.184 119.914 -0.012 0.000 2.448 184 V HA 0.644 4.765 4.120 0.002 0.000 0.295 184 V C -0.394 175.707 176.094 0.012 0.000 1.025 184 V CA -0.615 61.683 62.300 -0.004 0.000 0.859 184 V CB 1.610 33.429 31.823 -0.007 0.000 0.988 184 V HN 0.595 nan 8.190 nan 0.000 0.431 185 V N 3.351 123.276 119.914 0.018 0.000 3.078 185 V HA 0.776 4.897 4.120 0.002 0.000 0.311 185 V C -2.941 173.164 176.094 0.018 0.000 1.138 185 V CA -3.064 59.250 62.300 0.023 0.000 1.007 185 V CB 2.213 34.057 31.823 0.035 0.000 1.045 185 V HN 0.608 nan 8.190 nan 0.000 0.432 186 P HA 0.158 nan 4.420 nan 0.000 0.266 186 P C 0.571 177.881 177.300 0.017 0.000 1.193 186 P CA 0.367 63.471 63.100 0.006 0.000 0.770 186 P CB 0.469 32.172 31.700 0.006 0.000 0.836 187 E N 2.067 122.273 120.200 0.010 0.000 2.097 187 E HA -0.260 4.091 4.350 0.002 0.000 0.196 187 E C 1.611 178.241 176.600 0.050 0.000 1.000 187 E CA 1.285 57.709 56.400 0.040 0.000 0.804 187 E CB -0.139 29.575 29.700 0.023 0.000 0.740 187 E HN 0.631 nan 8.360 nan 0.000 0.454 188 E N 0.847 121.066 120.200 0.033 0.000 2.472 188 E HA -0.216 4.135 4.350 0.002 0.000 0.200 188 E C 1.090 177.709 176.600 0.031 0.000 1.046 188 E CA 0.941 57.360 56.400 0.031 0.000 0.871 188 E CB -0.016 29.697 29.700 0.022 0.000 0.806 188 E HN 0.399 nan 8.360 nan 0.000 0.533 189 Q N 0.290 120.110 119.800 0.033 0.000 2.219 189 Q HA 0.167 4.508 4.340 0.002 0.000 0.209 189 Q C 1.763 177.788 176.000 0.041 0.000 0.854 189 Q CA -0.177 55.646 55.803 0.034 0.000 0.960 189 Q CB 0.991 29.747 28.738 0.030 0.000 1.116 189 Q HN 0.069 nan 8.270 nan 0.000 0.500 190 V N 0.968 120.910 119.914 0.047 0.000 2.358 190 V HA -0.256 3.866 4.120 0.002 0.000 0.246 190 V C 2.136 178.257 176.094 0.045 0.000 1.047 190 V CA 1.648 63.978 62.300 0.050 0.000 1.035 190 V CB -0.160 31.699 31.823 0.060 0.000 0.658 190 V HN 0.405 nan 8.190 nan 0.000 0.452 191 Q N 0.193 120.016 119.800 0.038 0.000 2.123 191 Q HA -0.095 4.247 4.340 0.002 0.000 0.199 191 Q C 2.558 178.577 176.000 0.032 0.000 0.966 191 Q CA 1.751 57.572 55.803 0.031 0.000 0.845 191 Q CB -0.587 28.165 28.738 0.023 0.000 0.907 191 Q HN 0.811 nan 8.270 nan 0.000 0.439 192 S N 0.141 115.861 115.700 0.033 0.000 2.383 192 S HA -0.097 4.374 4.470 0.002 0.000 0.227 192 S C 2.065 176.689 174.600 0.040 0.000 1.026 192 S CA 1.522 59.742 58.200 0.032 0.000 0.981 192 S CB -0.647 62.570 63.200 0.029 0.000 0.818 192 S HN 0.236 nan 8.310 nan 0.000 0.472 193 T N 2.659 117.242 114.554 0.049 0.000 2.788 193 T HA 0.108 4.459 4.350 0.002 0.000 0.268 193 T C 2.189 176.936 174.700 0.077 0.000 1.044 193 T CA 1.316 63.457 62.100 0.067 0.000 1.139 193 T CB -0.719 68.197 68.868 0.080 0.000 0.867 193 T HN 0.622 nan 8.240 nan 0.000 0.454 194 A N 0.968 123.828 122.820 0.068 0.000 1.969 194 A HA 0.039 4.360 4.320 0.002 0.000 0.218 194 A C 2.198 179.806 177.584 0.040 0.000 1.169 194 A CA 0.993 53.067 52.037 0.062 0.000 0.635 194 A CB -0.695 18.333 19.000 0.046 0.000 0.810 194 A HN 0.378 nan 8.150 nan 0.000 0.445 195 L N -0.221 121.024 121.223 0.036 0.000 2.056 195 L HA -0.102 4.239 4.340 0.002 0.000 0.207 195 L C 2.749 179.638 176.870 0.032 0.000 1.078 195 L CA 2.360 57.219 54.840 0.031 0.000 0.749 195 L CB -0.650 41.426 42.059 0.029 0.000 0.901 195 L HN 0.399 nan 8.230 nan 0.000 0.433 196 S N -1.014 114.705 115.700 0.032 0.000 2.368 196 S HA -0.180 4.292 4.470 0.002 0.000 0.225 196 S C 2.155 176.769 174.600 0.023 0.000 1.030 196 S CA 1.253 59.469 58.200 0.027 0.000 0.999 196 S CB -0.376 62.841 63.200 0.028 0.000 0.844 196 S HN 0.560 nan 8.310 nan 0.000 0.459 197 A N 1.178 124.007 122.820 0.015 0.000 1.877 197 A HA 0.016 4.337 4.320 0.002 0.000 0.216 197 A C 2.229 179.857 177.584 0.074 0.000 1.186 197 A CA 1.568 53.588 52.037 -0.028 0.000 0.620 197 A CB -0.895 18.016 19.000 -0.148 0.000 0.822 197 A HN 0.625 nan 8.150 nan 0.000 0.443 198 I N -0.579 120.014 120.570 0.038 0.000 2.493 198 I HA -0.164 4.007 4.170 0.002 0.000 0.254 198 I C 2.652 178.831 176.117 0.104 0.000 1.160 198 I CA 0.970 62.311 61.300 0.068 0.000 1.445 198 I CB -0.067 37.950 38.000 0.027 0.000 1.086 198 I HN 0.341 nan 8.210 nan 0.000 0.433 199 A N -0.046 122.815 122.820 0.068 0.000 1.908 199 A HA -0.299 4.023 4.320 0.002 0.000 0.218 199 A C 2.195 179.809 177.584 0.050 0.000 1.181 199 A CA 1.930 53.997 52.037 0.050 0.000 0.627 199 A CB -0.617 18.400 19.000 0.028 0.000 0.818 199 A HN 0.565 nan 8.150 nan 0.000 0.445 200 Q N -1.999 117.834 119.800 0.054 0.000 2.079 200 Q HA -0.199 4.142 4.340 0.002 0.000 0.200 200 Q C 1.949 177.931 176.000 -0.030 0.000 0.974 200 Q CA 1.579 57.374 55.803 -0.014 0.000 0.840 200 Q CB -0.233 28.467 28.738 -0.062 0.000 0.898 200 Q HN 0.870 nan 8.270 nan 0.000 0.430 201 W N 0.395 121.639 121.300 -0.093 0.000 2.418 201 W HA -0.004 4.657 4.660 0.001 0.000 0.292 201 W C 2.017 178.509 176.519 -0.045 0.000 1.213 201 W CA 0.773 58.073 57.345 -0.075 0.000 1.283 201 W CB -0.053 29.359 29.460 -0.080 0.000 1.119 201 W HN 0.111 nan 8.180 nan 0.000 0.542 202 M N -0.437 119.272 119.600 0.182 0.000 2.476 202 M HA -0.051 4.431 4.480 0.002 0.000 0.262 202 M C 2.088 178.417 176.300 0.049 0.000 1.079 202 M CA 1.295 56.658 55.300 0.105 0.000 1.104 202 M CB -0.344 32.306 32.600 0.083 0.000 1.409 202 M HN 0.025 nan 8.290 nan 0.000 0.467 203 A N 0.448 123.281 122.820 0.021 0.000 2.119 203 A HA 0.054 4.375 4.320 0.002 0.000 0.216 203 A C 0.937 178.505 177.584 -0.026 0.000 1.152 203 A CA 0.327 52.358 52.037 -0.010 0.000 0.708 203 A CB -0.335 18.649 19.000 -0.027 0.000 0.805 203 A HN 0.273 nan 8.150 nan 0.000 0.460 204 I N 0.749 121.297 120.570 -0.037 0.000 2.648 204 I HA 0.128 4.299 4.170 0.002 0.000 0.284 204 I C -2.340 173.767 176.117 -0.016 0.000 1.153 204 I CA -2.642 58.627 61.300 -0.051 0.000 1.426 204 I CB -0.454 37.495 38.000 -0.084 0.000 1.381 204 I HN -0.021 nan 8.210 nan 0.000 0.571 205 P HA -0.043 nan 4.420 nan 0.000 0.260 205 P C 0.441 177.755 177.300 0.024 0.000 1.172 205 P CA 0.443 63.547 63.100 0.007 0.000 0.760 205 P CB 0.545 32.247 31.700 0.004 0.000 0.773 206 D N 2.014 122.440 120.400 0.044 0.000 2.097 206 D HA -0.213 4.428 4.640 0.002 0.000 0.197 206 D C 1.621 177.972 176.300 0.084 0.000 0.984 206 D CA 1.368 55.404 54.000 0.059 0.000 0.826 206 D CB -0.172 40.664 40.800 0.060 0.000 0.973 206 D HN 0.500 nan 8.370 nan 0.000 0.460 207 H N -0.301 118.767 119.070 -0.004 0.000 2.353 207 H HA 0.033 4.591 4.556 0.002 0.000 0.300 207 H C 1.818 177.142 175.328 -0.007 0.000 1.090 207 H CA 1.937 57.981 56.048 -0.005 0.000 1.327 207 H CB -0.438 29.320 29.762 -0.008 0.000 1.383 207 H HN 0.172 nan 8.280 nan 0.000 0.508 208 A N 0.747 123.552 122.820 -0.025 0.000 1.902 208 A HA -0.174 4.147 4.320 0.002 0.000 0.217 208 A C 2.462 179.992 177.584 -0.091 0.000 1.181 208 A CA 1.609 53.594 52.037 -0.087 0.000 0.623 208 A CB -0.666 18.314 19.000 -0.032 0.000 0.818 208 A HN 0.492 nan 8.150 nan 0.000 0.443 209 R N -0.387 120.084 120.500 -0.048 0.000 2.083 209 R HA -0.212 4.130 4.340 0.002 0.000 0.237 209 R C 2.341 178.620 176.300 -0.036 0.000 1.137 209 R CA 2.025 58.109 56.100 -0.026 0.000 0.951 209 R CB -0.363 29.950 30.300 0.021 0.000 0.851 209 R HN 0.693 nan 8.270 nan 0.000 0.434 210 Q N 0.223 119.988 119.800 -0.058 0.000 2.084 210 Q HA -0.156 4.186 4.340 0.002 0.000 0.202 210 Q C 2.300 178.222 176.000 -0.129 0.000 0.978 210 Q CA 1.715 57.472 55.803 -0.075 0.000 0.844 210 Q CB -0.102 28.602 28.738 -0.057 0.000 0.898 210 Q HN 0.393 nan 8.270 nan 0.000 0.426 211 L N -0.122 120.969 121.223 -0.220 0.000 2.083 211 L HA -0.186 4.156 4.340 0.002 0.000 0.209 211 L C 2.372 179.173 176.870 -0.115 0.000 1.083 211 L CA 1.139 55.856 54.840 -0.204 0.000 0.752 211 L CB -0.505 41.385 42.059 -0.282 0.000 0.899 211 L HN 0.271 nan 8.230 nan 0.000 0.433 212 T N -0.739 113.758 114.554 -0.094 0.000 2.737 212 T HA -0.220 4.131 4.350 0.002 0.000 0.265 212 T C 1.915 176.590 174.700 -0.042 0.000 1.038 212 T CA 1.334 63.400 62.100 -0.056 0.000 1.144 212 T CB -0.065 68.775 68.868 -0.046 0.000 0.866 212 T HN 0.232 nan 8.240 nan 0.000 0.434 213 K N 1.074 121.449 120.400 -0.041 0.000 2.032 213 K HA -0.092 4.229 4.320 0.002 0.000 0.209 213 K C 2.469 179.009 176.600 -0.101 0.000 1.048 213 K CA 1.379 57.634 56.287 -0.053 0.000 0.927 213 K CB -0.332 32.139 32.500 -0.049 0.000 0.712 213 K HN 0.274 nan 8.250 nan 0.000 0.441 214 A N 1.300 124.061 122.820 -0.098 0.000 1.902 214 A HA -0.188 4.134 4.320 0.002 0.000 0.217 214 A C 2.147 179.693 177.584 -0.064 0.000 1.181 214 A CA 1.715 53.693 52.037 -0.098 0.000 0.623 214 A CB -0.546 18.404 19.000 -0.083 0.000 0.818 214 A HN 0.547 nan 8.150 nan 0.000 0.443 215 M N -0.734 118.837 119.600 -0.048 0.000 2.213 215 M HA -0.151 4.331 4.480 0.002 0.000 0.263 215 M C 1.757 178.054 176.300 -0.005 0.000 1.062 215 M CA 1.726 57.013 55.300 -0.022 0.000 1.105 215 M CB -0.227 32.360 32.600 -0.023 0.000 1.385 215 M HN 0.402 nan 8.290 nan 0.000 0.417 216 M N -0.849 118.743 119.600 -0.013 0.000 2.254 216 M HA -0.082 4.399 4.480 0.002 0.000 0.265 216 M C 1.595 177.911 176.300 0.025 0.000 1.066 216 M CA 1.467 56.773 55.300 0.010 0.000 1.123 216 M CB -0.796 31.809 32.600 0.008 0.000 1.388 216 M HN 0.346 nan 8.290 nan 0.000 0.425 217 R N 0.569 121.048 120.500 -0.036 0.000 2.373 217 R HA 0.069 4.410 4.340 0.002 0.000 0.221 217 R C 2.121 178.476 176.300 0.091 0.000 0.893 217 R CA 0.044 56.124 56.100 -0.034 0.000 1.049 217 R CB 0.299 30.289 30.300 -0.516 0.000 1.119 217 R HN 0.431 nan 8.270 nan 0.000 0.535 218 K N 0.687 121.115 120.400 0.046 0.000 2.097 218 K HA 0.010 4.331 4.320 0.002 0.000 0.206 218 K C 1.941 178.620 176.600 0.132 0.000 1.049 218 K CA 1.575 57.906 56.287 0.073 0.000 0.933 218 K CB -0.183 32.337 32.500 0.034 0.000 0.717 218 K HN 0.002 nan 8.250 nan 0.000 0.442 219 A N 1.424 124.325 122.820 0.134 0.000 1.933 219 A HA -0.103 4.218 4.320 0.002 0.000 0.218 219 A C 2.233 179.943 177.584 0.209 0.000 1.175 219 A CA 1.975 54.099 52.037 0.145 0.000 0.628 219 A CB -1.058 18.015 19.000 0.120 0.000 0.814 219 A HN 0.440 nan 8.150 nan 0.000 0.444 220 T N 0.093 114.815 114.554 0.280 0.000 2.777 220 T HA 0.053 4.404 4.350 0.002 0.000 0.266 220 T C 2.240 177.202 174.700 0.436 0.000 1.040 220 T CA 1.404 63.719 62.100 0.357 0.000 1.141 220 T CB -0.377 68.738 68.868 0.412 0.000 0.868 220 T HN 0.570 nan 8.240 nan 0.000 0.444 221 A N 1.008 124.104 122.820 0.460 0.000 1.933 221 A HA -0.068 4.254 4.320 0.002 0.000 0.218 221 A C 2.538 180.294 177.584 0.287 0.000 1.175 221 A CA 1.989 54.272 52.037 0.410 0.000 0.628 221 A CB -0.984 18.180 19.000 0.273 0.000 0.814 221 A HN 0.451 nan 8.150 nan 0.000 0.444 222 S N -0.475 115.356 115.700 0.218 0.000 2.399 222 S HA -0.185 4.286 4.470 0.002 0.000 0.231 222 S C 2.128 176.835 174.600 0.179 0.000 1.022 222 S CA 1.383 59.679 58.200 0.159 0.000 0.983 222 S CB -0.372 62.900 63.200 0.120 0.000 0.803 222 S HN 0.630 nan 8.310 nan 0.000 0.480 223 R N -0.017 120.623 120.500 0.234 0.000 2.096 223 R HA -0.048 4.293 4.340 0.002 0.000 0.235 223 R C 2.268 178.791 176.300 0.372 0.000 1.127 223 R CA 1.529 57.790 56.100 0.268 0.000 0.968 223 R CB -0.494 30.001 30.300 0.324 0.000 0.861 223 R HN 0.388 nan 8.270 nan 0.000 0.440 224 L N 0.376 121.798 121.223 0.332 0.000 2.068 224 L HA -0.048 4.293 4.340 0.002 0.000 0.204 224 L C 2.056 178.999 176.870 0.121 0.000 1.076 224 L CA 1.348 56.298 54.840 0.184 0.000 0.753 224 L CB -0.272 41.644 42.059 -0.238 0.000 0.910 224 L HN -0.136 nan 8.230 nan 0.000 0.439 225 V N 0.151 120.131 119.914 0.110 0.000 2.332 225 V HA -0.321 3.800 4.120 0.002 0.000 0.248 225 V C 2.617 178.757 176.094 0.076 0.000 1.055 225 V CA 2.272 64.613 62.300 0.069 0.000 1.038 225 V CB -1.393 30.469 31.823 0.065 0.000 0.651 225 V HN 0.767 nan 8.190 nan 0.000 0.450 226 T N -2.449 112.163 114.554 0.097 0.000 3.085 226 T HA -0.089 4.262 4.350 0.002 0.000 0.263 226 T C 1.254 176.005 174.700 0.085 0.000 1.127 226 T CA 0.845 62.993 62.100 0.079 0.000 1.103 226 T CB -0.111 68.800 68.868 0.071 0.000 0.921 226 T HN 0.603 nan 8.240 nan 0.000 0.510 227 Q N -0.400 119.475 119.800 0.125 0.000 2.135 227 Q HA 0.365 4.706 4.340 0.002 0.000 0.231 227 Q C 1.759 177.866 176.000 0.179 0.000 0.817 227 Q CA -0.381 55.508 55.803 0.143 0.000 1.073 227 Q CB 0.556 29.392 28.738 0.163 0.000 1.176 227 Q HN 0.413 nan 8.270 nan 0.000 0.478 228 R N 0.969 121.546 120.500 0.127 0.000 2.092 228 R HA -0.136 4.205 4.340 0.002 0.000 0.231 228 R C 0.911 177.294 176.300 0.137 0.000 1.119 228 R CA 1.657 57.822 56.100 0.108 0.000 0.970 228 R CB 0.340 30.660 30.300 0.033 0.000 0.864 228 R HN 0.171 nan 8.270 nan 0.000 0.440 229 D N 0.147 120.615 120.400 0.113 0.000 2.144 229 D HA -0.082 4.560 4.640 0.002 0.000 0.200 229 D C 1.693 178.078 176.300 0.141 0.000 0.978 229 D CA 1.394 55.464 54.000 0.117 0.000 0.833 229 D CB -0.214 40.637 40.800 0.085 0.000 0.961 229 D HN 0.350 nan 8.370 nan 0.000 0.470 230 A N 0.774 123.674 122.820 0.134 0.000 1.933 230 A HA -0.219 4.102 4.320 0.002 0.000 0.218 230 A C 1.957 179.652 177.584 0.184 0.000 1.175 230 A CA 2.015 54.131 52.037 0.132 0.000 0.628 230 A CB -0.570 18.492 19.000 0.105 0.000 0.814 230 A HN 0.169 nan 8.150 nan 0.000 0.444 231 D N -0.767 119.792 120.400 0.265 0.000 2.144 231 D HA -0.093 4.548 4.640 0.002 0.000 0.200 231 D C 1.763 178.278 176.300 0.360 0.000 0.978 231 D CA 1.295 55.520 54.000 0.374 0.000 0.833 231 D CB -0.019 41.094 40.800 0.522 0.000 0.961 231 D HN 0.138 nan 8.370 nan 0.000 0.470 232 V N 0.451 120.585 119.914 0.366 0.000 2.343 232 V HA -0.214 3.908 4.120 0.002 0.000 0.247 232 V C 2.459 178.698 176.094 0.242 0.000 1.051 232 V CA 1.407 63.939 62.300 0.385 0.000 1.036 232 V CB -0.547 31.466 31.823 0.316 0.000 0.654 232 V HN 0.279 nan 8.190 nan 0.000 0.451 233 Q N -0.064 119.843 119.800 0.178 0.000 2.170 233 Q HA -0.148 4.194 4.340 0.002 0.000 0.203 233 Q C 2.171 178.218 176.000 0.080 0.000 0.976 233 Q CA 1.271 57.147 55.803 0.121 0.000 0.858 233 Q CB -0.632 28.162 28.738 0.093 0.000 0.907 233 Q HN 0.622 nan 8.270 nan 0.000 0.433 234 N N -0.018 118.731 118.700 0.082 0.000 2.120 234 N HA -0.131 4.611 4.740 0.002 0.000 0.188 234 N C 1.483 176.974 175.510 -0.032 0.000 1.024 234 N CA 0.774 53.841 53.050 0.028 0.000 0.852 234 N CB -0.495 38.020 38.487 0.047 0.000 1.003 234 N HN 0.218 nan 8.380 nan 0.000 0.424 235 F N 1.647 121.438 119.950 -0.266 0.000 2.102 235 F HA -0.131 4.397 4.527 0.002 0.000 0.298 235 F C 2.087 177.780 175.800 -0.178 0.000 1.105 235 F CA 0.972 58.701 58.000 -0.451 0.000 1.239 235 F CB -0.425 37.908 39.000 -1.111 0.000 0.991 235 F HN -0.210 nan 8.300 nan 0.000 0.474 236 V N 0.418 120.295 119.914 -0.062 0.000 2.343 236 V HA -0.305 3.816 4.120 0.002 0.000 0.247 236 V C 2.748 178.734 176.094 -0.178 0.000 1.051 236 V CA 2.017 64.275 62.300 -0.070 0.000 1.036 236 V CB -1.346 30.556 31.823 0.133 0.000 0.654 236 V HN 0.607 nan 8.190 nan 0.000 0.451 237 S N 0.125 115.771 115.700 -0.091 0.000 2.399 237 S HA -0.238 4.233 4.470 0.002 0.000 0.231 237 S C 1.950 176.461 174.600 -0.149 0.000 1.022 237 S CA 1.797 59.949 58.200 -0.081 0.000 0.983 237 S CB -0.632 62.554 63.200 -0.023 0.000 0.803 237 S HN 0.572 nan 8.310 nan 0.000 0.480 238 F N 1.756 121.483 119.950 -0.371 0.000 2.094 238 F HA 0.245 4.773 4.527 0.002 0.000 0.291 238 F C 1.877 177.374 175.800 -0.504 0.000 1.109 238 F CA 0.734 58.499 58.000 -0.391 0.000 1.221 238 F CB -0.639 38.116 39.000 -0.408 0.000 1.014 238 F HN 0.265 nan 8.300 nan 0.000 0.473 239 I N 0.193 120.133 120.570 -1.050 0.000 2.830 239 I HA -0.063 4.109 4.170 0.002 0.000 0.263 239 I C 1.927 177.230 176.117 -1.357 0.000 1.230 239 I CA 1.110 61.574 61.300 -1.393 0.000 1.480 239 I CB -1.315 35.740 38.000 -1.575 0.000 1.095 239 I HN 0.129 nan 8.210 nan 0.000 0.455 240 S N 0.102 115.303 115.700 -0.832 0.000 2.561 240 S HA 0.043 4.515 4.470 0.002 0.000 0.225 240 S C 0.870 175.332 174.600 -0.230 0.000 0.977 240 S CA -0.014 58.013 58.200 -0.288 0.000 0.926 240 S CB -0.249 62.954 63.200 0.005 0.000 0.769 240 S HN 0.378 nan 8.310 nan 0.000 0.533 241 K N 1.985 122.169 120.400 -0.360 0.000 2.448 241 K HA 0.015 4.336 4.320 0.002 0.000 0.278 241 K C 0.368 176.852 176.600 -0.193 0.000 1.009 241 K CA -0.082 56.054 56.287 -0.250 0.000 0.995 241 K CB 0.352 32.661 32.500 -0.318 0.000 0.917 241 K HN -0.015 nan 8.250 nan 0.000 0.481 242 D N 0.770 121.101 120.400 -0.115 0.000 2.123 242 D HA -0.173 4.469 4.640 0.002 0.000 0.196 242 D C 1.802 178.038 176.300 -0.106 0.000 0.992 242 D CA 1.826 55.775 54.000 -0.086 0.000 0.833 242 D CB -0.158 40.609 40.800 -0.056 0.000 0.954 242 D HN 0.591 nan 8.370 nan 0.000 0.455 243 S N -0.086 115.542 115.700 -0.121 0.000 2.428 243 S HA -0.074 4.398 4.470 0.002 0.000 0.230 243 S C 1.935 176.436 174.600 -0.165 0.000 1.014 243 S CA 0.313 58.443 58.200 -0.117 0.000 0.957 243 S CB -0.075 63.066 63.200 -0.098 0.000 0.784 243 S HN 0.067 nan 8.310 nan 0.000 0.499 244 I N 2.145 122.551 120.570 -0.272 0.000 2.400 244 I HA -0.009 4.163 4.170 0.002 0.000 0.248 244 I C 2.778 178.724 176.117 -0.286 0.000 1.109 244 I CA 0.842 61.914 61.300 -0.379 0.000 1.425 244 I CB -1.547 35.971 38.000 -0.804 0.000 1.094 244 I HN 0.402 nan 8.210 nan 0.000 0.425 245 Q N 0.440 120.089 119.800 -0.251 0.000 2.062 245 Q HA -0.270 4.071 4.340 0.002 0.000 0.209 245 Q C 2.277 178.228 176.000 -0.082 0.000 0.996 245 Q CA 1.657 57.385 55.803 -0.124 0.000 0.859 245 Q CB -0.218 28.490 28.738 -0.049 0.000 0.920 245 Q HN 0.273 nan 8.270 nan 0.000 0.415 246 K N 0.308 120.658 120.400 -0.083 0.000 2.074 246 K HA -0.146 4.175 4.320 0.002 0.000 0.209 246 K C 2.095 178.660 176.600 -0.058 0.000 1.048 246 K CA 1.433 57.684 56.287 -0.059 0.000 0.926 246 K CB -0.317 32.149 32.500 -0.057 0.000 0.713 246 K HN 0.040 nan 8.250 nan 0.000 0.444 247 S N 0.546 116.198 115.700 -0.080 0.000 2.461 247 S HA 0.071 4.543 4.470 0.002 0.000 0.228 247 S C 1.943 176.517 174.600 -0.043 0.000 1.005 247 S CA 0.141 58.307 58.200 -0.057 0.000 0.942 247 S CB -0.001 63.164 63.200 -0.058 0.000 0.776 247 S HN 0.277 nan 8.310 nan 0.000 0.514 248 L N 1.007 122.197 121.223 -0.056 0.000 2.127 248 L HA -0.149 4.193 4.340 0.002 0.000 0.211 248 L C 2.507 179.370 176.870 -0.011 0.000 1.089 248 L CA 1.008 55.833 54.840 -0.026 0.000 0.757 248 L CB -0.376 41.672 42.059 -0.018 0.000 0.899 248 L HN 0.273 nan 8.230 nan 0.000 0.434 249 Q N -1.186 118.603 119.800 -0.018 0.000 2.297 249 Q HA -0.080 4.262 4.340 0.002 0.000 0.208 249 Q C 0.817 176.812 176.000 -0.009 0.000 0.981 249 Q CA 1.173 56.968 55.803 -0.012 0.000 0.876 249 Q CB 0.007 28.735 28.738 -0.017 0.000 0.921 249 Q HN 0.373 nan 8.270 nan 0.000 0.446 250 M N 0.000 119.594 119.600 -0.009 0.000 2.572 250 M HA 0.000 4.481 4.480 0.002 0.000 0.227 250 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 250 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 250 M HN 0.000 nan 8.290 nan 0.000 0.411