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 2hw5_1_A DATA FIRST_RESID 31 DATA SEQUENCE ANFEYIIAEK RGKNNTVGLI QLNRPKALNA LCDGLIDELN QALKIFEEDP DATA SEQUENCE AVGAIVLTGG DKAFAAGADI KEMQNLSFQD CYSSKFLKHW DHLTQVKKPV DATA SEQUENCE IAAVNGYAFG GGCELAMMCD IIYAGEKAQF AQPEILIGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KICPVETLVE EAIQCAEKIA DATA SEQUENCE SNSKIVVAMA KESVNAAFEM TLTEGSKLEK KLFYSTFATD DRKEGMTAFV DATA SEQUENCE EKRKANFKDQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.162 177.584 -0.703 0.000 1.274 31 A CA 0.000 51.678 52.037 -0.598 0.000 0.836 31 A CB 0.000 18.676 19.000 -0.540 0.000 0.831 32 N N 0.567 118.964 118.700 -0.506 0.000 2.949 32 N HA 0.547 5.287 4.740 0.000 0.000 0.243 32 N C -1.320 174.046 175.510 -0.239 0.000 1.113 32 N CA -0.140 52.723 53.050 -0.312 0.000 0.980 32 N CB -0.662 37.727 38.487 -0.163 0.000 1.256 32 N HN 0.354 nan 8.380 nan 0.000 0.508 33 F N 0.690 120.625 119.950 -0.025 0.000 2.506 33 F HA 0.292 4.819 4.527 0.000 0.000 0.351 33 F C 1.896 177.670 175.800 -0.044 0.000 1.136 33 F CA -0.026 57.966 58.000 -0.013 0.000 1.298 33 F CB 0.605 39.600 39.000 -0.009 0.000 1.145 33 F HN 0.512 nan 8.300 nan 0.000 0.593 34 E N 1.261 121.545 120.200 0.140 0.000 2.465 34 E HA 0.091 4.442 4.350 0.000 0.000 0.209 34 E C 0.911 177.340 176.600 -0.286 0.000 0.951 34 E CA 0.336 56.657 56.400 -0.132 0.000 0.997 34 E CB -0.529 28.999 29.700 -0.288 0.000 1.025 34 E HN 0.735 nan 8.360 nan 0.000 0.500 35 Y N -0.209 120.109 120.300 0.030 0.000 2.498 35 Y HA 0.375 4.925 4.550 0.000 0.000 0.259 35 Y C 1.155 177.005 175.900 -0.083 0.000 1.086 35 Y CA -0.071 58.007 58.100 -0.035 0.000 1.287 35 Y CB 0.736 39.159 38.460 -0.060 0.000 1.146 35 Y HN 0.374 nan 8.280 nan 0.000 0.523 36 I N -2.244 118.348 120.570 0.037 0.000 3.002 36 I HA 0.580 4.750 4.170 0.000 0.000 0.310 36 I C -1.057 175.041 176.117 -0.033 0.000 1.087 36 I CA -1.308 59.938 61.300 -0.091 0.000 1.017 36 I CB 2.768 40.590 38.000 -0.297 0.000 1.226 36 I HN -0.255 nan 8.210 nan 0.000 0.443 37 I N 3.196 123.743 120.570 -0.038 0.000 2.389 37 I HA 0.634 4.804 4.170 0.000 0.000 0.288 37 I C -0.180 175.955 176.117 0.031 0.000 0.999 37 I CA -0.609 60.710 61.300 0.032 0.000 1.129 37 I CB 1.802 39.820 38.000 0.030 0.000 1.288 37 I HN 0.783 nan 8.210 nan 0.000 0.444 38 A N 6.936 129.822 122.820 0.111 0.000 2.330 38 A HA 0.831 5.151 4.320 0.000 0.000 0.313 38 A C -0.590 177.151 177.584 0.260 0.000 1.124 38 A CA -0.373 51.767 52.037 0.170 0.000 0.774 38 A CB 1.000 20.032 19.000 0.052 0.000 1.198 38 A HN 0.822 nan 8.150 nan 0.000 0.465 39 E N 1.471 121.867 120.200 0.327 0.000 2.407 39 E HA 0.462 4.812 4.350 0.000 0.000 0.279 39 E C -1.478 175.227 176.600 0.174 0.000 1.012 39 E CA -1.096 55.458 56.400 0.257 0.000 0.800 39 E CB 1.046 30.825 29.700 0.132 0.000 1.276 39 E HN 0.368 nan 8.360 nan 0.000 0.452 40 K N 1.074 121.537 120.400 0.105 0.000 2.174 40 K HA 0.439 4.759 4.320 0.000 0.000 0.275 40 K C -0.175 176.403 176.600 -0.037 0.000 1.015 40 K CA -0.509 55.756 56.287 -0.037 0.000 0.933 40 K CB 0.886 33.382 32.500 -0.007 0.000 1.025 40 K HN 0.321 nan 8.250 nan 0.000 0.463 41 R N 0.584 121.036 120.500 -0.081 0.000 2.947 41 R HA 0.629 4.970 4.340 0.000 0.000 0.253 41 R C -0.254 176.012 176.300 -0.057 0.000 1.208 41 R CA -0.574 55.495 56.100 -0.052 0.000 1.012 41 R CB 1.148 31.419 30.300 -0.047 0.000 1.267 41 R HN 0.820 nan 8.270 nan 0.000 0.473 42 G N 1.184 109.961 108.800 -0.038 0.000 2.796 42 G HA2 -0.258 3.702 3.960 0.000 0.000 0.571 42 G HA3 -0.258 3.702 3.960 0.000 0.000 0.571 42 G C -0.807 174.079 174.900 -0.022 0.000 1.370 42 G CA -0.062 45.019 45.100 -0.032 0.000 0.856 42 G HN 0.572 nan 8.290 nan 0.000 0.538 43 K N 1.198 121.589 120.400 -0.016 0.000 2.437 43 K HA 0.218 4.538 4.320 0.000 0.000 0.277 43 K C 1.140 177.734 176.600 -0.010 0.000 1.073 43 K CA 1.182 57.464 56.287 -0.009 0.000 1.105 43 K CB -0.556 31.942 32.500 -0.003 0.000 0.881 43 K HN 0.949 nan 8.250 nan 0.000 0.475 44 N N 3.562 122.258 118.700 -0.007 0.000 2.741 44 N HA -0.234 4.506 4.740 0.000 0.000 0.250 44 N C -1.056 174.448 175.510 -0.010 0.000 1.115 44 N CA 1.143 54.191 53.050 -0.005 0.000 0.724 44 N CB -1.668 36.818 38.487 -0.001 0.000 1.090 44 N HN 0.802 nan 8.380 nan 0.000 0.558 45 N N -2.089 116.600 118.700 -0.018 0.000 2.725 45 N HA -0.186 4.554 4.740 0.000 0.000 0.251 45 N C 0.738 176.221 175.510 -0.045 0.000 1.031 45 N CA 1.566 54.599 53.050 -0.028 0.000 0.720 45 N CB -1.579 36.903 38.487 -0.007 0.000 0.930 45 N HN 0.752 nan 8.380 nan 0.000 0.543 46 T N -5.014 109.507 114.554 -0.056 0.000 3.069 46 T HA 0.348 4.698 4.350 0.000 0.000 0.252 46 T C 0.525 175.156 174.700 -0.115 0.000 1.053 46 T CA -0.055 62.006 62.100 -0.065 0.000 0.964 46 T CB 0.581 69.427 68.868 -0.037 0.000 1.005 46 T HN -0.008 nan 8.240 nan 0.000 0.532 47 V N 1.285 121.110 119.914 -0.148 0.000 2.513 47 V HA 0.772 4.893 4.120 0.000 0.000 0.299 47 V C 0.674 176.543 176.094 -0.375 0.000 1.035 47 V CA -0.920 61.253 62.300 -0.212 0.000 0.889 47 V CB 1.542 33.275 31.823 -0.150 0.000 0.988 47 V HN 0.483 nan 8.190 nan 0.000 0.440 48 G N 3.354 111.785 108.800 -0.615 0.000 2.335 48 G HA2 0.589 4.549 3.960 0.000 0.000 0.316 48 G HA3 0.589 4.549 3.960 0.000 0.000 0.316 48 G C -1.264 173.276 174.900 -0.600 0.000 1.129 48 G CA -0.378 43.935 45.100 -1.311 0.000 0.899 48 G HN 0.570 nan 8.290 nan 0.000 0.448 49 L N 3.742 124.807 121.223 -0.263 0.000 2.305 49 L HA 0.616 4.957 4.340 0.000 0.000 0.284 49 L C -0.458 176.492 176.870 0.133 0.000 1.013 49 L CA -0.700 54.123 54.840 -0.030 0.000 0.819 49 L CB 1.106 43.151 42.059 -0.023 0.000 1.227 49 L HN 0.424 nan 8.230 nan 0.000 0.417 50 I N 4.899 125.530 120.570 0.100 0.000 2.330 50 I HA 0.359 4.529 4.170 0.000 0.000 0.289 50 I C -0.376 175.719 176.117 -0.035 0.000 1.001 50 I CA -0.422 60.904 61.300 0.044 0.000 1.193 50 I CB 1.519 39.523 38.000 0.008 0.000 1.345 50 I HN 0.630 nan 8.210 nan 0.000 0.461 51 Q N 7.321 127.088 119.800 -0.054 0.000 2.348 51 Q HA 0.466 4.806 4.340 0.000 0.000 0.265 51 Q C -1.265 174.662 176.000 -0.123 0.000 0.998 51 Q CA -0.718 55.037 55.803 -0.080 0.000 0.831 51 Q CB 1.432 30.147 28.738 -0.038 0.000 1.251 51 Q HN 0.636 nan 8.270 nan 0.000 0.456 52 L N 3.916 125.026 121.223 -0.188 0.000 2.477 52 L HA 0.155 4.495 4.340 0.000 0.000 0.272 52 L C 0.278 177.076 176.870 -0.119 0.000 1.157 52 L CA -0.010 54.715 54.840 -0.191 0.000 0.889 52 L CB 0.147 42.026 42.059 -0.300 0.000 1.158 52 L HN 0.677 nan 8.230 nan 0.000 0.473 53 N N 3.396 122.055 118.700 -0.068 0.000 2.696 53 N HA 0.144 4.884 4.740 0.000 0.000 0.308 53 N C -0.344 175.156 175.510 -0.016 0.000 1.915 53 N CA -0.190 52.837 53.050 -0.039 0.000 0.906 53 N CB 0.332 38.803 38.487 -0.028 0.000 1.284 53 N HN 0.447 nan 8.380 nan 0.000 0.488 54 R N 1.179 121.672 120.500 -0.012 0.000 2.886 54 R HA 0.289 4.629 4.340 0.000 0.000 0.306 54 R C -1.844 174.458 176.300 0.003 0.000 1.300 54 R CA -1.462 54.647 56.100 0.015 0.000 1.441 54 R CB 0.704 31.043 30.300 0.065 0.000 1.328 54 R HN 0.221 nan 8.270 nan 0.000 0.629 55 P HA -0.144 nan 4.420 nan 0.000 0.218 55 P C 0.411 177.719 177.300 0.013 0.000 1.149 55 P CA 1.110 64.210 63.100 -0.000 0.000 0.817 55 P CB 0.324 32.021 31.700 -0.004 0.000 0.785 56 K N -0.438 119.970 120.400 0.013 0.000 2.432 56 K HA 0.138 4.458 4.320 0.000 0.000 0.196 56 K C 1.637 178.251 176.600 0.024 0.000 1.038 56 K CA 0.682 56.980 56.287 0.018 0.000 0.986 56 K CB -0.046 32.462 32.500 0.013 0.000 0.782 56 K HN 0.029 nan 8.250 nan 0.000 0.485 57 A N 0.716 123.552 122.820 0.027 0.000 2.545 57 A HA 0.218 4.538 4.320 0.000 0.000 0.277 57 A C 0.430 178.028 177.584 0.025 0.000 1.301 57 A CA -0.309 51.746 52.037 0.030 0.000 0.935 57 A CB -0.364 18.661 19.000 0.042 0.000 1.093 57 A HN 0.327 nan 8.150 nan 0.000 0.519 58 L N -0.416 120.822 121.223 0.025 0.000 3.829 58 L HA -0.307 4.033 4.340 0.000 0.000 0.440 58 L C 0.007 176.879 176.870 0.002 0.000 1.192 58 L CA 0.380 55.237 54.840 0.029 0.000 0.848 58 L CB -1.963 40.120 42.059 0.038 0.000 1.744 58 L HN 0.634 nan 8.230 nan 0.000 0.920 59 N N -2.261 116.430 118.700 -0.015 0.000 2.721 59 N HA -0.183 4.557 4.740 0.000 0.000 0.249 59 N C 0.605 176.078 175.510 -0.061 0.000 1.072 59 N CA 1.271 54.288 53.050 -0.056 0.000 0.710 59 N CB -0.671 37.746 38.487 -0.117 0.000 0.993 59 N HN 0.727 nan 8.380 nan 0.000 0.547 60 A N 0.195 123.004 122.820 -0.018 0.000 2.546 60 A HA 0.201 4.521 4.320 0.000 0.000 0.243 60 A C 1.099 178.651 177.584 -0.053 0.000 1.063 60 A CA 0.054 52.089 52.037 -0.003 0.000 0.757 60 A CB 0.122 19.141 19.000 0.032 0.000 0.991 60 A HN 0.376 nan 8.150 nan 0.000 0.503 61 L N 4.336 125.512 121.223 -0.078 0.000 2.416 61 L HA 0.070 4.410 4.340 0.000 0.000 0.243 61 L C 0.854 177.640 176.870 -0.140 0.000 1.373 61 L CA -0.711 53.981 54.840 -0.246 0.000 1.227 61 L CB -1.557 40.185 42.059 -0.529 0.000 1.428 61 L HN 0.918 nan 8.230 nan 0.000 0.425 62 C N -2.127 117.106 119.300 -0.113 0.000 2.705 62 C HA 0.129 4.589 4.460 0.000 0.000 0.348 62 C C 1.802 176.708 174.990 -0.140 0.000 1.386 62 C CA -0.682 58.299 59.018 -0.063 0.000 2.361 62 C CB 0.936 28.617 27.740 -0.098 0.000 2.486 62 C HN 0.600 nan 8.230 nan 0.000 0.728 63 D N 0.706 121.070 120.400 -0.061 0.000 2.117 63 D HA 0.049 4.690 4.640 0.000 0.000 0.198 63 D C 2.397 178.577 176.300 -0.200 0.000 0.982 63 D CA 2.015 55.977 54.000 -0.062 0.000 0.828 63 D CB -0.825 39.991 40.800 0.027 0.000 0.967 63 D HN 0.913 nan 8.370 nan 0.000 0.464 64 G N 1.001 109.615 108.800 -0.311 0.000 2.469 64 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 64 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 64 G C 1.516 176.006 174.900 -0.682 0.000 1.136 64 G CA 0.924 45.728 45.100 -0.493 0.000 0.759 64 G HN 0.281 nan 8.290 nan 0.000 0.562 65 L N 0.652 121.397 121.223 -0.797 0.000 2.095 65 L HA 0.173 4.513 4.340 0.000 0.000 0.204 65 L C 2.495 179.145 176.870 -0.367 0.000 1.080 65 L CA 1.062 55.578 54.840 -0.540 0.000 0.759 65 L CB -0.607 41.185 42.059 -0.445 0.000 0.914 65 L HN 0.110 nan 8.230 nan 0.000 0.439 66 I N 0.264 120.599 120.570 -0.392 0.000 2.286 66 I HA -0.238 3.932 4.170 0.000 0.000 0.248 66 I C 2.318 178.292 176.117 -0.239 0.000 1.115 66 I CA 1.468 62.534 61.300 -0.390 0.000 1.392 66 I CB -1.264 36.420 38.000 -0.526 0.000 1.065 66 I HN 0.361 nan 8.210 nan 0.000 0.418 67 D N 1.209 121.505 120.400 -0.174 0.000 2.092 67 D HA -0.223 4.417 4.640 0.000 0.000 0.193 67 D C 2.085 178.360 176.300 -0.040 0.000 0.994 67 D CA 1.613 55.570 54.000 -0.072 0.000 0.828 67 D CB 0.045 40.824 40.800 -0.034 0.000 0.963 67 D HN 0.370 nan 8.370 nan 0.000 0.450 68 E N -0.532 119.632 120.200 -0.061 0.000 2.051 68 E HA -0.160 4.190 4.350 0.000 0.000 0.192 68 E C 2.198 178.637 176.600 -0.269 0.000 0.991 68 E CA 0.522 56.888 56.400 -0.056 0.000 0.799 68 E CB -0.228 29.454 29.700 -0.031 0.000 0.748 68 E HN 0.231 nan 8.360 nan 0.000 0.449 69 L N 2.150 123.210 121.223 -0.272 0.000 2.021 69 L HA -0.257 4.083 4.340 0.000 0.000 0.215 69 L C 1.612 178.382 176.870 -0.166 0.000 1.074 69 L CA 1.883 56.564 54.840 -0.263 0.000 0.760 69 L CB -0.584 41.325 42.059 -0.250 0.000 0.889 69 L HN 0.027 nan 8.230 nan 0.000 0.433 70 N N -0.464 118.184 118.700 -0.087 0.000 2.142 70 N HA -0.178 4.562 4.740 0.000 0.000 0.186 70 N C 1.844 177.365 175.510 0.019 0.000 1.023 70 N CA 1.530 54.597 53.050 0.028 0.000 0.852 70 N CB -0.321 38.263 38.487 0.162 0.000 0.998 70 N HN 0.583 nan 8.380 nan 0.000 0.424 71 Q N 0.273 120.088 119.800 0.024 0.000 2.135 71 Q HA -0.012 4.329 4.340 0.000 0.000 0.204 71 Q C 1.957 177.966 176.000 0.016 0.000 0.981 71 Q CA 1.592 57.437 55.803 0.069 0.000 0.856 71 Q CB -0.110 28.754 28.738 0.209 0.000 0.902 71 Q HN 0.409 nan 8.270 nan 0.000 0.425 72 A N 0.449 123.203 122.820 -0.110 0.000 1.929 72 A HA -0.087 4.233 4.320 0.000 0.000 0.216 72 A C 2.019 179.445 177.584 -0.263 0.000 1.176 72 A CA 0.720 52.592 52.037 -0.275 0.000 0.628 72 A CB -0.462 18.256 19.000 -0.470 0.000 0.816 72 A HN 0.251 nan 8.150 nan 0.000 0.444 73 L N -0.408 120.756 121.223 -0.098 0.000 1.994 73 L HA -0.219 4.121 4.340 0.000 0.000 0.208 73 L C 2.785 179.656 176.870 0.001 0.000 1.071 73 L CA 1.918 56.761 54.840 0.005 0.000 0.745 73 L CB -0.642 41.430 42.059 0.021 0.000 0.892 73 L HN 0.395 nan 8.230 nan 0.000 0.431 74 K N 0.608 120.995 120.400 -0.022 0.000 2.044 74 K HA -0.204 4.116 4.320 0.000 0.000 0.210 74 K C 1.872 178.461 176.600 -0.018 0.000 1.049 74 K CA 1.797 58.072 56.287 -0.020 0.000 0.927 74 K CB -0.668 31.819 32.500 -0.023 0.000 0.713 74 K HN 0.356 nan 8.250 nan 0.000 0.443 75 I N -0.665 119.863 120.570 -0.070 0.000 2.179 75 I HA -0.174 3.996 4.170 0.000 0.000 0.242 75 I C 2.251 178.367 176.117 -0.001 0.000 1.088 75 I CA 1.745 62.990 61.300 -0.091 0.000 1.357 75 I CB -0.349 37.531 38.000 -0.201 0.000 1.051 75 I HN 0.207 nan 8.210 nan 0.000 0.409 76 F N 0.863 120.828 119.950 0.025 0.000 2.259 76 F HA -0.143 4.384 4.527 0.000 0.000 0.298 76 F C 2.517 178.320 175.800 0.005 0.000 1.088 76 F CA 1.199 59.207 58.000 0.013 0.000 1.358 76 F CB -0.878 38.125 39.000 0.005 0.000 1.040 76 F HN 0.103 nan 8.300 nan 0.000 0.505 77 E N 0.662 120.968 120.200 0.176 0.000 2.106 77 E HA -0.185 4.165 4.350 0.000 0.000 0.192 77 E C 1.773 178.413 176.600 0.067 0.000 0.984 77 E CA 1.521 57.977 56.400 0.093 0.000 0.806 77 E CB -0.190 29.542 29.700 0.054 0.000 0.750 77 E HN 0.433 nan 8.360 nan 0.000 0.458 78 E N 0.127 120.364 120.200 0.061 0.000 2.371 78 E HA -0.060 4.290 4.350 0.000 0.000 0.194 78 E C -0.070 176.564 176.600 0.057 0.000 1.012 78 E CA 0.201 56.627 56.400 0.044 0.000 0.860 78 E CB 0.122 29.837 29.700 0.026 0.000 0.811 78 E HN 0.180 nan 8.360 nan 0.000 0.502 79 D N 0.995 121.451 120.400 0.093 0.000 2.325 79 D HA 0.018 4.659 4.640 0.000 0.000 0.251 79 D C -1.823 174.518 176.300 0.068 0.000 1.196 79 D CA -2.246 51.812 54.000 0.097 0.000 0.866 79 D CB 1.328 42.230 40.800 0.170 0.000 1.101 79 D HN -0.106 nan 8.370 nan 0.000 0.476 80 P HA 0.042 nan 4.420 nan 0.000 0.233 80 P C 0.852 178.168 177.300 0.027 0.000 1.167 80 P CA 0.332 63.451 63.100 0.032 0.000 0.770 80 P CB 0.252 31.968 31.700 0.026 0.000 0.837 81 A N -0.294 122.546 122.820 0.032 0.000 1.969 81 A HA -0.023 4.297 4.320 0.000 0.000 0.218 81 A C 1.192 178.777 177.584 0.001 0.000 1.169 81 A CA 0.920 52.969 52.037 0.020 0.000 0.635 81 A CB -1.063 17.953 19.000 0.027 0.000 0.810 81 A HN 0.087 nan 8.150 nan 0.000 0.445 82 V N -0.150 119.766 119.914 0.004 0.000 2.461 82 V HA 0.450 4.570 4.120 0.000 0.000 0.275 82 V C 1.469 177.542 176.094 -0.035 0.000 1.047 82 V CA 0.491 62.764 62.300 -0.046 0.000 0.955 82 V CB 1.165 32.956 31.823 -0.055 0.000 0.988 82 V HN 0.388 nan 8.190 nan 0.000 0.471 83 G N 3.157 111.924 108.800 -0.056 0.000 2.743 83 G HA2 0.578 4.538 3.960 0.000 0.000 0.206 83 G HA3 0.578 4.538 3.960 0.000 0.000 0.206 83 G C 0.279 175.148 174.900 -0.052 0.000 1.115 83 G CA 0.772 45.847 45.100 -0.041 0.000 0.782 83 G HN 0.956 nan 8.290 nan 0.000 0.524 84 A N -0.645 122.126 122.820 -0.082 0.000 2.594 84 A HA 0.795 5.115 4.320 0.000 0.000 0.291 84 A C -1.803 175.705 177.584 -0.126 0.000 1.105 84 A CA -0.580 51.407 52.037 -0.083 0.000 0.694 84 A CB 1.229 20.181 19.000 -0.080 0.000 1.291 84 A HN 0.112 nan 8.150 nan 0.000 0.410 85 I N 0.516 121.029 120.570 -0.094 0.000 2.545 85 I HA 0.504 4.674 4.170 0.000 0.000 0.292 85 I C -0.968 175.105 176.117 -0.074 0.000 1.040 85 I CA -0.952 60.289 61.300 -0.098 0.000 1.068 85 I CB 2.235 40.231 38.000 -0.006 0.000 1.251 85 I HN 0.334 nan 8.210 nan 0.000 0.424 86 V N 6.274 126.141 119.914 -0.078 0.000 2.459 86 V HA 0.426 4.546 4.120 0.000 0.000 0.295 86 V C -0.530 175.566 176.094 0.005 0.000 1.029 86 V CA -0.684 61.589 62.300 -0.045 0.000 0.874 86 V CB 1.882 33.668 31.823 -0.061 0.000 0.985 86 V HN 0.396 nan 8.190 nan 0.000 0.438 87 L N 5.215 126.468 121.223 0.050 0.000 2.322 87 L HA 0.895 5.235 4.340 0.000 0.000 0.281 87 L C -0.057 176.897 176.870 0.140 0.000 1.014 87 L CA 0.816 55.695 54.840 0.064 0.000 0.815 87 L CB 1.861 43.970 42.059 0.084 0.000 1.247 87 L HN 0.794 nan 8.230 nan 0.000 0.421 88 T N 2.628 117.182 114.554 -0.001 0.000 2.816 88 T HA 0.782 5.133 4.350 0.000 0.000 0.299 88 T C -0.147 174.395 174.700 -0.263 0.000 1.230 88 T CA -0.114 61.996 62.100 0.017 0.000 1.007 88 T CB 1.612 70.528 68.868 0.080 0.000 1.289 88 T HN 0.813 nan 8.240 nan 0.000 0.508 89 G N -0.412 108.265 108.800 -0.205 0.000 3.099 89 G HA2 0.723 4.683 3.960 0.000 0.000 0.151 89 G HA3 0.723 4.683 3.960 0.000 0.000 0.151 89 G C 0.218 175.080 174.900 -0.063 0.000 1.265 89 G CA -0.104 44.881 45.100 -0.192 0.000 0.981 89 G HN 0.909 nan 8.290 nan 0.000 0.601 90 G N -1.352 107.420 108.800 -0.047 0.000 2.642 90 G HA2 0.423 4.383 3.960 0.000 0.000 0.291 90 G HA3 0.423 4.383 3.960 0.000 0.000 0.291 90 G C 0.059 174.944 174.900 -0.025 0.000 1.345 90 G CA -0.022 45.061 45.100 -0.028 0.000 1.043 90 G HN 0.264 nan 8.290 nan 0.000 0.528 91 D N -0.332 120.049 120.400 -0.032 0.000 2.219 91 D HA 0.001 4.641 4.640 0.000 0.000 0.205 91 D C 2.426 178.670 176.300 -0.094 0.000 0.970 91 D CA 1.637 55.608 54.000 -0.049 0.000 0.851 91 D CB 0.099 40.875 40.800 -0.040 0.000 0.943 91 D HN 0.504 nan 8.370 nan 0.000 0.488 92 K N -0.036 120.311 120.400 -0.088 0.000 2.323 92 K HA 0.595 4.915 4.320 0.000 0.000 0.197 92 K C 0.829 177.321 176.600 -0.180 0.000 1.043 92 K CA 0.931 57.133 56.287 -0.141 0.000 0.997 92 K CB 0.450 32.923 32.500 -0.045 0.000 0.807 92 K HN 0.256 nan 8.250 nan 0.000 0.497 93 A N -1.003 121.772 122.820 -0.076 0.000 2.513 93 A HA 0.625 4.945 4.320 0.000 0.000 0.296 93 A C -0.038 177.552 177.584 0.012 0.000 1.052 93 A CA -0.585 51.443 52.037 -0.015 0.000 0.714 93 A CB 0.438 19.491 19.000 0.089 0.000 1.279 93 A HN 0.230 nan 8.150 nan 0.000 0.397 94 F N 2.581 122.444 119.950 -0.144 0.000 2.074 94 F HA 0.498 5.025 4.527 0.000 0.000 0.290 94 F C 1.034 176.779 175.800 -0.091 0.000 1.118 94 F CA 1.725 59.655 58.000 -0.116 0.000 1.199 94 F CB 0.232 39.147 39.000 -0.142 0.000 1.012 94 F HN 0.996 nan 8.300 nan 0.000 0.472 95 A N -1.021 121.851 122.820 0.087 0.000 2.500 95 A HA 0.625 4.945 4.320 0.000 0.000 0.288 95 A C 0.224 177.834 177.584 0.043 0.000 1.045 95 A CA -0.096 51.937 52.037 -0.006 0.000 0.830 95 A CB 0.228 19.196 19.000 -0.053 0.000 1.337 95 A HN 0.534 nan 8.150 nan 0.000 0.400 96 A N 1.243 124.075 122.820 0.021 0.000 2.066 96 A HA 0.477 4.798 4.320 0.000 0.000 0.218 96 A C 1.489 179.157 177.584 0.139 0.000 1.157 96 A CA 2.425 54.486 52.037 0.038 0.000 0.670 96 A CB -0.156 18.850 19.000 0.010 0.000 0.804 96 A HN 2.528 nan 8.150 nan 0.000 0.453 97 G N -2.507 106.367 108.800 0.123 0.000 2.168 97 G HA2 0.473 4.433 3.960 0.000 0.000 0.066 97 G HA3 0.473 4.433 3.960 0.000 0.000 0.066 97 G C 0.438 175.453 174.900 0.193 0.000 0.769 97 G CA 0.298 45.504 45.100 0.177 0.000 1.176 97 G HN 1.022 nan 8.290 nan 0.000 0.423 98 A N -0.904 122.060 122.820 0.240 0.000 3.888 98 A HA 0.752 5.072 4.320 0.000 0.000 0.158 98 A C -0.770 176.926 177.584 0.185 0.000 1.485 98 A CA 0.843 53.067 52.037 0.311 0.000 1.261 98 A CB 0.644 19.866 19.000 0.371 0.000 1.670 98 A HN 0.648 nan 8.150 nan 0.000 0.661 99 D N -1.076 119.432 120.400 0.181 0.000 2.337 99 D HA 0.319 4.959 4.640 0.000 0.000 0.238 99 D C -0.139 176.230 176.300 0.115 0.000 1.331 99 D CA -0.283 53.794 54.000 0.129 0.000 0.967 99 D CB 0.748 41.621 40.800 0.121 0.000 1.382 99 D HN 0.124 nan 8.370 nan 0.000 0.549 100 I N 2.930 123.553 120.570 0.088 0.000 2.454 100 I HA -0.201 3.969 4.170 0.000 0.000 0.254 100 I C 2.904 179.056 176.117 0.058 0.000 1.156 100 I CA 1.562 62.905 61.300 0.071 0.000 1.433 100 I CB -0.373 37.658 38.000 0.052 0.000 1.082 100 I HN 0.426 nan 8.210 nan 0.000 0.432 101 K N 0.712 121.146 120.400 0.056 0.000 2.020 101 K HA -0.251 4.069 4.320 0.000 0.000 0.212 101 K C 1.973 178.599 176.600 0.044 0.000 1.050 101 K CA 2.117 58.430 56.287 0.044 0.000 0.929 101 K CB -1.355 31.172 32.500 0.045 0.000 0.714 101 K HN 0.550 nan 8.250 nan 0.000 0.443 102 E N -0.187 120.052 120.200 0.065 0.000 2.097 102 E HA -0.150 4.200 4.350 0.000 0.000 0.196 102 E C 2.256 178.880 176.600 0.041 0.000 1.000 102 E CA 1.697 58.141 56.400 0.072 0.000 0.804 102 E CB -0.225 29.552 29.700 0.129 0.000 0.740 102 E HN 0.604 nan 8.360 nan 0.000 0.454 103 M N 0.287 119.920 119.600 0.055 0.000 2.506 103 M HA -0.079 4.401 4.480 0.000 0.000 0.260 103 M C 2.286 178.563 176.300 -0.039 0.000 1.104 103 M CA 0.607 55.905 55.300 -0.004 0.000 1.112 103 M CB 0.029 32.669 32.600 0.066 0.000 1.401 103 M HN 0.093 nan 8.290 nan 0.000 0.473 104 Q N 1.149 120.942 119.800 -0.011 0.000 2.135 104 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 104 Q C 0.943 176.927 176.000 -0.028 0.000 0.981 104 Q CA 1.251 57.048 55.803 -0.011 0.000 0.856 104 Q CB 0.179 28.918 28.738 0.001 0.000 0.902 104 Q HN 0.516 nan 8.270 nan 0.000 0.425 105 N N -0.298 118.377 118.700 -0.042 0.000 2.205 105 N HA 0.070 4.811 4.740 0.000 0.000 0.201 105 N C -0.659 174.808 175.510 -0.071 0.000 1.128 105 N CA -0.060 52.963 53.050 -0.044 0.000 0.867 105 N CB 0.462 38.929 38.487 -0.033 0.000 0.996 105 N HN 0.096 nan 8.380 nan 0.000 0.503 106 L N 1.600 122.752 121.223 -0.118 0.000 2.559 106 L HA -0.011 4.329 4.340 0.000 0.000 0.274 106 L C 1.263 178.067 176.870 -0.109 0.000 1.205 106 L CA 0.273 55.008 54.840 -0.176 0.000 0.907 106 L CB 0.001 41.854 42.059 -0.343 0.000 1.153 106 L HN 0.013 nan 8.230 nan 0.000 0.490 107 S N 3.158 118.807 115.700 -0.084 0.000 2.655 107 S HA 0.186 4.657 4.470 0.000 0.000 0.265 107 S C 1.131 175.734 174.600 0.005 0.000 1.240 107 S CA -0.306 57.884 58.200 -0.016 0.000 0.986 107 S CB 0.366 63.564 63.200 -0.003 0.000 0.985 107 S HN 0.472 nan 8.310 nan 0.000 0.562 108 F N 1.882 121.803 119.950 -0.048 0.000 2.134 108 F HA -0.011 4.517 4.527 0.000 0.000 0.299 108 F C 2.267 178.067 175.800 -0.001 0.000 1.097 108 F CA 1.971 59.954 58.000 -0.028 0.000 1.264 108 F CB -0.851 38.132 39.000 -0.029 0.000 1.001 108 F HN 0.671 nan 8.300 nan 0.000 0.479 109 Q N 0.572 120.244 119.800 -0.213 0.000 2.124 109 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 109 Q C 1.664 177.536 176.000 -0.214 0.000 0.977 109 Q CA 2.097 57.736 55.803 -0.273 0.000 0.850 109 Q CB -0.477 28.229 28.738 -0.053 0.000 0.901 109 Q HN 0.469 nan 8.270 nan 0.000 0.429 110 D N -1.074 119.227 120.400 -0.165 0.000 2.183 110 D HA -0.080 4.560 4.640 0.000 0.000 0.203 110 D C 1.474 177.667 176.300 -0.179 0.000 0.969 110 D CA 0.715 54.627 54.000 -0.147 0.000 0.842 110 D CB -0.318 40.395 40.800 -0.146 0.000 0.957 110 D HN 0.248 nan 8.370 nan 0.000 0.484 111 C N -0.023 119.142 119.300 -0.225 0.000 2.476 111 C HA -0.096 4.364 4.460 0.000 0.000 0.278 111 C C 2.436 177.368 174.990 -0.097 0.000 1.274 111 C CA 0.058 58.974 59.018 -0.170 0.000 1.713 111 C CB -0.940 26.718 27.740 -0.137 0.000 2.039 111 C HN 0.351 nan 8.230 nan 0.000 0.484 112 Y N 1.519 121.623 120.300 -0.326 0.000 2.163 112 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 112 Y C 2.745 178.545 175.900 -0.167 0.000 1.136 112 Y CA 2.040 59.972 58.100 -0.280 0.000 1.147 112 Y CB -0.369 37.800 38.460 -0.486 0.000 0.987 112 Y HN 0.203 nan 8.280 nan 0.000 0.509 113 S N -1.094 114.596 115.700 -0.016 0.000 2.356 113 S HA -0.202 4.269 4.470 0.000 0.000 0.223 113 S C 2.046 176.607 174.600 -0.064 0.000 1.032 113 S CA 1.482 59.669 58.200 -0.023 0.000 1.005 113 S CB -0.579 62.614 63.200 -0.011 0.000 0.867 113 S HN 0.423 nan 8.310 nan 0.000 0.449 114 S N 0.511 116.176 115.700 -0.058 0.000 2.603 114 S HA 0.170 4.640 4.470 0.000 0.000 0.220 114 S C 0.657 175.246 174.600 -0.018 0.000 0.967 114 S CA 0.979 59.165 58.200 -0.024 0.000 0.920 114 S CB -0.793 62.407 63.200 0.001 0.000 0.773 114 S HN 0.634 nan 8.310 nan 0.000 0.529 115 K N 0.430 120.780 120.400 -0.082 0.000 4.007 115 K HA -0.230 4.090 4.320 0.000 0.000 0.279 115 K C -0.356 176.230 176.600 -0.023 0.000 0.919 115 K CA 1.043 57.268 56.287 -0.103 0.000 0.800 115 K CB -3.024 29.409 32.500 -0.112 0.000 1.572 115 K HN 0.481 nan 8.250 nan 0.000 0.443 116 F N 1.561 121.409 119.950 -0.170 0.000 2.484 116 F HA 0.483 5.011 4.527 0.000 0.000 0.360 116 F C 1.601 177.250 175.800 -0.251 0.000 1.101 116 F CA 0.249 58.140 58.000 -0.183 0.000 1.251 116 F CB 0.373 39.271 39.000 -0.171 0.000 1.132 116 F HN 0.547 nan 8.300 nan 0.000 0.570 117 L N 2.702 123.336 121.223 -0.982 0.000 4.232 117 L HA -0.401 3.939 4.340 0.000 0.000 0.415 117 L C 1.455 178.078 176.870 -0.412 0.000 1.168 117 L CA 0.731 54.958 54.840 -1.021 0.000 0.966 117 L CB -2.434 38.852 42.059 -1.287 0.000 2.052 117 L HN 0.790 nan 8.230 nan 0.000 0.887 118 K N -0.581 119.678 120.400 -0.234 0.000 2.001 118 K HA -0.103 4.218 4.320 0.000 0.000 0.208 118 K C 2.049 178.591 176.600 -0.097 0.000 1.048 118 K CA 2.333 58.552 56.287 -0.114 0.000 0.932 118 K CB -1.618 30.838 32.500 -0.074 0.000 0.715 118 K HN 0.793 nan 8.250 nan 0.000 0.437 119 H N -1.829 117.175 119.070 -0.110 0.000 2.518 119 H HA -0.077 4.480 4.556 0.000 0.000 0.292 119 H C 1.831 177.038 175.328 -0.201 0.000 1.068 119 H CA 1.558 57.446 56.048 -0.268 0.000 1.275 119 H CB -0.670 29.012 29.762 -0.132 0.000 1.375 119 H HN 0.736 nan 8.280 nan 0.000 0.563 120 W N 0.525 121.641 121.300 -0.308 0.000 3.077 120 W HA 0.179 4.839 4.660 0.000 0.000 0.245 120 W C 0.926 177.353 176.519 -0.154 0.000 1.316 120 W CA 0.385 57.596 57.345 -0.223 0.000 1.537 120 W CB 0.197 29.538 29.460 -0.198 0.000 1.131 120 W HN 0.448 nan 8.180 nan 0.000 0.695 121 D N -2.440 117.987 120.400 0.046 0.000 2.379 121 D HA -0.012 4.628 4.640 0.000 0.000 0.208 121 D C 1.634 178.015 176.300 0.136 0.000 1.065 121 D CA 0.500 54.548 54.000 0.080 0.000 0.848 121 D CB -0.059 40.781 40.800 0.068 0.000 0.949 121 D HN 0.271 nan 8.370 nan 0.000 0.509 122 H N -0.410 118.677 119.070 0.028 0.000 2.457 122 H HA -0.124 4.432 4.556 0.000 0.000 0.297 122 H C 1.821 177.153 175.328 0.008 0.000 1.092 122 H CA 0.187 56.241 56.048 0.011 0.000 1.309 122 H CB 0.459 30.219 29.762 -0.003 0.000 1.382 122 H HN 0.064 nan 8.280 nan 0.000 0.535 123 L N 1.107 122.408 121.223 0.130 0.000 2.081 123 L HA -0.171 4.169 4.340 0.000 0.000 0.212 123 L C 2.538 179.448 176.870 0.066 0.000 1.080 123 L CA 2.160 57.045 54.840 0.075 0.000 0.754 123 L CB -0.929 41.160 42.059 0.050 0.000 0.893 123 L HN 0.359 nan 8.230 nan 0.000 0.433 124 T N -5.330 109.266 114.554 0.071 0.000 3.160 124 T HA -0.072 4.278 4.350 0.000 0.000 0.257 124 T C 1.397 176.127 174.700 0.051 0.000 1.147 124 T CA 0.894 63.027 62.100 0.056 0.000 1.064 124 T CB -0.116 68.783 68.868 0.052 0.000 0.949 124 T HN 0.313 nan 8.240 nan 0.000 0.526 125 Q N 0.359 120.191 119.800 0.052 0.000 2.217 125 Q HA 0.335 4.675 4.340 0.000 0.000 0.217 125 Q C 0.880 176.889 176.000 0.016 0.000 0.844 125 Q CA 0.150 55.970 55.803 0.029 0.000 0.957 125 Q CB 0.681 29.428 28.738 0.015 0.000 1.127 125 Q HN 0.847 nan 8.270 nan 0.000 0.503 126 V N -0.324 119.605 119.914 0.025 0.000 2.637 126 V HA 0.307 4.427 4.120 0.000 0.000 0.296 126 V C 1.031 177.137 176.094 0.019 0.000 1.046 126 V CA -0.271 62.042 62.300 0.022 0.000 1.066 126 V CB 0.980 32.823 31.823 0.033 0.000 0.968 126 V HN 0.027 nan 8.190 nan 0.000 0.483 127 K N 2.312 122.720 120.400 0.014 0.000 2.262 127 K HA 0.158 4.479 4.320 0.000 0.000 0.200 127 K C 0.686 177.290 176.600 0.008 0.000 1.049 127 K CA 0.716 57.009 56.287 0.010 0.000 0.979 127 K CB 0.031 32.535 32.500 0.006 0.000 0.773 127 K HN 0.722 nan 8.250 nan 0.000 0.474 128 K N 1.850 122.257 120.400 0.011 0.000 2.202 128 K HA 0.169 4.489 4.320 0.000 0.000 0.264 128 K C -2.517 174.085 176.600 0.002 0.000 1.010 128 K CA -1.875 54.414 56.287 0.003 0.000 0.940 128 K CB 0.175 32.679 32.500 0.007 0.000 0.983 128 K HN -0.166 nan 8.250 nan 0.000 0.475 129 P HA 0.011 nan 4.420 nan 0.000 0.268 129 P C -1.036 176.255 177.300 -0.015 0.000 1.204 129 P CA -0.190 62.903 63.100 -0.012 0.000 0.768 129 P CB 0.615 32.299 31.700 -0.026 0.000 0.842 130 V N 4.994 124.905 119.914 -0.006 0.000 2.448 130 V HA 0.427 4.547 4.120 0.000 0.000 0.295 130 V C 0.257 176.341 176.094 -0.017 0.000 1.025 130 V CA -0.496 61.801 62.300 -0.004 0.000 0.859 130 V CB 1.518 33.355 31.823 0.023 0.000 0.988 130 V HN 0.383 nan 8.190 nan 0.000 0.431 131 I N 3.443 123.987 120.570 -0.043 0.000 2.441 131 I HA 0.739 4.909 4.170 0.000 0.000 0.295 131 I C 0.369 176.474 176.117 -0.021 0.000 0.994 131 I CA -0.650 60.603 61.300 -0.079 0.000 1.144 131 I CB 1.964 39.844 38.000 -0.200 0.000 1.314 131 I HN 0.690 nan 8.210 nan 0.000 0.445 132 A N 4.799 127.624 122.820 0.007 0.000 2.290 132 A HA 0.813 5.133 4.320 0.000 0.000 0.310 132 A C -0.182 177.435 177.584 0.055 0.000 1.202 132 A CA -0.497 51.588 52.037 0.080 0.000 0.837 132 A CB 0.943 19.955 19.000 0.020 0.000 1.139 132 A HN 0.810 nan 8.150 nan 0.000 0.509 133 A N 2.833 125.740 122.820 0.145 0.000 2.399 133 A HA 0.568 4.888 4.320 0.000 0.000 0.327 133 A C -0.652 177.025 177.584 0.155 0.000 1.367 133 A CA -0.345 51.772 52.037 0.134 0.000 0.842 133 A CB 0.249 19.318 19.000 0.115 0.000 1.142 133 A HN 0.871 nan 8.150 nan 0.000 0.495 134 V N 4.115 124.019 119.914 -0.017 0.000 2.318 134 V HA 0.220 4.340 4.120 0.000 0.000 0.271 134 V C -0.249 175.800 176.094 -0.075 0.000 1.030 134 V CA -0.668 61.519 62.300 -0.189 0.000 0.844 134 V CB 0.709 32.227 31.823 -0.508 0.000 1.015 134 V HN 0.792 nan 8.190 nan 0.000 0.460 135 N N 3.761 122.463 118.700 0.004 0.000 2.419 135 N HA 0.635 5.375 4.740 0.000 0.000 0.277 135 N C 0.593 176.018 175.510 -0.143 0.000 1.006 135 N CA 1.203 54.217 53.050 -0.060 0.000 0.923 135 N CB 1.906 40.381 38.487 -0.021 0.000 1.140 135 N HN 0.922 nan 8.380 nan 0.000 0.488 136 G N 1.859 110.508 108.800 -0.251 0.000 2.512 136 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 136 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 136 G C -0.881 173.717 174.900 -0.504 0.000 1.199 136 G CA -0.293 44.547 45.100 -0.434 0.000 0.941 136 G HN 0.496 nan 8.290 nan 0.000 0.569 137 Y N 1.281 121.333 120.300 -0.413 0.000 2.465 137 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 137 Y C 1.047 176.552 175.900 -0.659 0.000 1.102 137 Y CA 0.191 57.781 58.100 -0.851 0.000 1.358 137 Y CB 0.985 38.832 38.460 -1.021 0.000 1.213 137 Y HN 1.110 nan 8.280 nan 0.000 0.525 138 A N 5.315 127.784 122.820 -0.585 0.000 2.586 138 A HA 0.671 4.991 4.320 0.000 0.000 0.320 138 A C -1.552 176.087 177.584 0.092 0.000 1.281 138 A CA -0.468 51.435 52.037 -0.224 0.000 0.775 138 A CB -0.312 18.438 19.000 -0.416 0.000 1.122 138 A HN 0.436 nan 8.150 nan 0.000 0.470 139 F N 1.182 121.191 119.950 0.098 0.000 2.507 139 F HA 0.687 5.214 4.527 0.000 0.000 0.325 139 F C 1.107 176.970 175.800 0.105 0.000 1.116 139 F CA -0.255 57.798 58.000 0.088 0.000 0.930 139 F CB 1.441 40.466 39.000 0.042 0.000 1.146 139 F HN 0.985 nan 8.300 nan 0.000 0.447 140 G N 2.522 111.500 108.800 0.298 0.000 2.574 140 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 140 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 140 G C 1.325 176.364 174.900 0.232 0.000 1.166 140 G CA 0.366 45.593 45.100 0.212 0.000 0.971 140 G HN 1.188 nan 8.290 nan 0.000 0.542 141 G N 0.652 109.612 108.800 0.268 0.000 2.432 141 G HA2 0.237 4.197 3.960 0.000 0.000 0.219 141 G HA3 0.237 4.197 3.960 0.000 0.000 0.219 141 G C 1.834 176.886 174.900 0.253 0.000 1.135 141 G CA 2.038 47.361 45.100 0.371 0.000 0.767 141 G HN 1.753 nan 8.290 nan 0.000 0.550 142 G N -0.154 108.777 108.800 0.218 0.000 2.408 142 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 142 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 142 G C 1.926 177.006 174.900 0.299 0.000 1.150 142 G CA 1.267 46.513 45.100 0.244 0.000 0.776 142 G HN 0.482 nan 8.290 nan 0.000 0.542 143 C N 0.460 119.919 119.300 0.264 0.000 2.446 143 C HA 0.070 4.530 4.460 0.000 0.000 0.277 143 C C 2.764 177.879 174.990 0.209 0.000 1.275 143 C CA 1.422 60.602 59.018 0.269 0.000 1.727 143 C CB -0.838 27.089 27.740 0.311 0.000 2.010 143 C HN 0.606 nan 8.230 nan 0.000 0.486 144 E N 0.072 120.387 120.200 0.191 0.000 2.077 144 E HA -0.230 4.120 4.350 0.000 0.000 0.193 144 E C 1.970 178.658 176.600 0.147 0.000 0.989 144 E CA 1.283 57.774 56.400 0.152 0.000 0.800 144 E CB -0.339 29.463 29.700 0.170 0.000 0.746 144 E HN 0.507 nan 8.360 nan 0.000 0.452 145 L N 1.105 122.434 121.223 0.178 0.000 2.042 145 L HA -0.172 4.168 4.340 0.000 0.000 0.210 145 L C 2.207 179.193 176.870 0.193 0.000 1.076 145 L CA 2.087 57.022 54.840 0.158 0.000 0.749 145 L CB -0.968 41.170 42.059 0.132 0.000 0.893 145 L HN 0.064 nan 8.230 nan 0.000 0.432 146 A N -0.920 122.035 122.820 0.225 0.000 1.883 146 A HA -0.263 4.057 4.320 0.000 0.000 0.217 146 A C 2.288 179.908 177.584 0.061 0.000 1.186 146 A CA 2.238 54.331 52.037 0.093 0.000 0.624 146 A CB -0.572 18.389 19.000 -0.064 0.000 0.822 146 A HN 0.512 nan 8.150 nan 0.000 0.444 147 M N -1.379 118.256 119.600 0.059 0.000 2.374 147 M HA -0.029 4.451 4.480 0.000 0.000 0.264 147 M C 2.100 178.403 176.300 0.004 0.000 1.067 147 M CA 1.068 56.374 55.300 0.010 0.000 1.103 147 M CB -0.300 32.298 32.600 -0.003 0.000 1.402 147 M HN 0.423 nan 8.290 nan 0.000 0.444 148 M N -0.812 118.810 119.600 0.036 0.000 2.476 148 M HA -0.071 4.410 4.480 0.000 0.000 0.262 148 M C 0.669 176.989 176.300 0.034 0.000 1.079 148 M CA 0.256 55.575 55.300 0.032 0.000 1.104 148 M CB -0.219 32.413 32.600 0.053 0.000 1.409 148 M HN 0.261 nan 8.290 nan 0.000 0.467 149 C N 1.058 120.384 119.300 0.043 0.000 2.595 149 C HA 0.035 4.495 4.460 0.000 0.000 0.384 149 C C 1.724 176.730 174.990 0.026 0.000 1.289 149 C CA -1.020 58.022 59.018 0.039 0.000 2.372 149 C CB 0.441 28.212 27.740 0.052 0.000 2.593 149 C HN 0.492 nan 8.230 nan 0.000 0.639 150 D N 0.352 120.766 120.400 0.023 0.000 2.149 150 D HA 0.054 4.694 4.640 0.000 0.000 0.201 150 D C 0.309 176.624 176.300 0.026 0.000 0.972 150 D CA 1.534 55.550 54.000 0.027 0.000 0.835 150 D CB 0.223 41.036 40.800 0.020 0.000 0.966 150 D HN 0.509 nan 8.370 nan 0.000 0.476 151 I N 0.778 121.355 120.570 0.012 0.000 2.647 151 I HA 0.306 4.476 4.170 0.000 0.000 0.295 151 I C -0.651 175.485 176.117 0.031 0.000 1.078 151 I CA -0.674 60.641 61.300 0.025 0.000 1.048 151 I CB 2.953 40.947 38.000 -0.010 0.000 1.239 151 I HN -0.308 nan 8.210 nan 0.000 0.421 152 I N 5.298 125.919 120.570 0.085 0.000 2.389 152 I HA 0.361 4.531 4.170 0.000 0.000 0.288 152 I C -1.286 174.996 176.117 0.276 0.000 0.999 152 I CA -0.765 60.596 61.300 0.103 0.000 1.129 152 I CB 1.411 39.425 38.000 0.024 0.000 1.288 152 I HN 0.341 nan 8.210 nan 0.000 0.444 153 Y N 4.150 124.449 120.300 -0.001 0.000 2.377 153 Y HA 0.709 5.259 4.550 0.000 0.000 0.339 153 Y C 0.267 176.180 175.900 0.022 0.000 1.011 153 Y CA -1.381 56.725 58.100 0.009 0.000 1.093 153 Y CB 2.140 40.606 38.460 0.010 0.000 1.201 153 Y HN 0.578 nan 8.280 nan 0.000 0.455 154 A N 2.025 124.923 122.820 0.130 0.000 2.355 154 A HA 0.744 5.064 4.320 0.000 0.000 0.317 154 A C 0.175 177.787 177.584 0.047 0.000 1.094 154 A CA -0.336 51.767 52.037 0.111 0.000 0.764 154 A CB 0.694 19.813 19.000 0.199 0.000 1.230 154 A HN 0.867 nan 8.150 nan 0.000 0.448 155 G N 0.200 109.013 108.800 0.020 0.000 2.569 155 G HA2 0.386 4.346 3.960 0.000 0.000 0.249 155 G HA3 0.386 4.346 3.960 0.000 0.000 0.249 155 G C 0.364 175.257 174.900 -0.012 0.000 1.216 155 G CA -0.144 44.954 45.100 -0.004 0.000 0.845 155 G HN 0.852 nan 8.290 nan 0.000 0.568 156 E N -0.077 120.113 120.200 -0.016 0.000 2.209 156 E HA -0.113 4.237 4.350 0.000 0.000 0.196 156 E C 1.635 178.225 176.600 -0.018 0.000 0.993 156 E CA 1.024 57.416 56.400 -0.013 0.000 0.819 156 E CB 0.095 29.786 29.700 -0.015 0.000 0.745 156 E HN 0.466 nan 8.360 nan 0.000 0.477 157 K N -0.031 120.342 120.400 -0.045 0.000 2.437 157 K HA 0.277 4.597 4.320 0.000 0.000 0.205 157 K C -0.136 176.396 176.600 -0.113 0.000 1.026 157 K CA -0.300 55.945 56.287 -0.069 0.000 1.153 157 K CB 1.149 33.593 32.500 -0.093 0.000 0.863 157 K HN -0.021 nan 8.250 nan 0.000 0.502 158 A N 1.676 124.437 122.820 -0.099 0.000 2.445 158 A HA 0.122 4.442 4.320 0.000 0.000 0.242 158 A C -0.256 177.247 177.584 -0.135 0.000 1.075 158 A CA 0.253 52.173 52.037 -0.194 0.000 0.777 158 A CB 0.323 19.213 19.000 -0.184 0.000 1.013 158 A HN 0.256 nan 8.150 nan 0.000 0.493 159 Q N 0.138 119.786 119.800 -0.252 0.000 2.331 159 Q HA 0.566 4.906 4.340 0.000 0.000 0.272 159 Q C -1.854 174.106 176.000 -0.066 0.000 1.062 159 Q CA -0.214 55.609 55.803 0.033 0.000 0.806 159 Q CB 2.322 31.241 28.738 0.301 0.000 1.312 159 Q HN 0.655 nan 8.270 nan 0.000 0.431 160 F N 0.880 121.011 119.950 0.301 0.000 2.508 160 F HA 0.853 5.380 4.527 0.000 0.000 0.325 160 F C 0.155 176.126 175.800 0.285 0.000 1.090 160 F CA -0.625 57.552 58.000 0.296 0.000 0.945 160 F CB 2.035 41.109 39.000 0.123 0.000 1.156 160 F HN 0.594 nan 8.300 nan 0.000 0.463 161 A N 1.834 124.925 122.820 0.451 0.000 2.612 161 A HA 0.736 5.056 4.320 0.000 0.000 0.293 161 A C -1.576 176.081 177.584 0.121 0.000 1.075 161 A CA -0.777 51.322 52.037 0.105 0.000 0.680 161 A CB 1.908 20.652 19.000 -0.426 0.000 1.279 161 A HN 0.535 nan 8.150 nan 0.000 0.411 162 Q N 1.124 120.944 119.800 0.034 0.000 2.965 162 Q HA 0.264 4.604 4.340 0.000 0.000 0.288 162 Q C -2.356 173.641 176.000 -0.006 0.000 0.974 162 Q CA -1.417 54.413 55.803 0.045 0.000 0.849 162 Q CB 1.623 30.392 28.738 0.052 0.000 1.280 162 Q HN 0.583 nan 8.270 nan 0.000 0.441 163 P HA 0.027 nan 4.420 nan 0.000 0.256 163 P C 0.388 177.679 177.300 -0.017 0.000 1.335 163 P CA 0.242 63.306 63.100 -0.061 0.000 0.808 163 P CB 0.580 32.206 31.700 -0.122 0.000 1.305 164 E N 0.170 120.376 120.200 0.010 0.000 2.118 164 E HA -0.177 4.173 4.350 0.000 0.000 0.195 164 E C 1.729 178.334 176.600 0.008 0.000 0.992 164 E CA 0.861 57.272 56.400 0.019 0.000 0.804 164 E CB -0.902 28.814 29.700 0.027 0.000 0.741 164 E HN 0.179 nan 8.360 nan 0.000 0.458 165 I N 0.416 120.986 120.570 0.000 0.000 2.335 165 I HA -0.223 3.947 4.170 0.000 0.000 0.251 165 I C 1.592 177.705 176.117 -0.007 0.000 1.129 165 I CA 1.252 62.550 61.300 -0.003 0.000 1.402 165 I CB -0.057 37.939 38.000 -0.006 0.000 1.069 165 I HN 0.107 nan 8.210 nan 0.000 0.424 166 L N 0.409 121.624 121.223 -0.013 0.000 2.201 166 L HA -0.111 4.229 4.340 0.000 0.000 0.212 166 L C 2.108 178.973 176.870 -0.007 0.000 1.105 166 L CA 1.242 56.073 54.840 -0.015 0.000 0.775 166 L CB -0.722 41.320 42.059 -0.027 0.000 0.913 166 L HN 0.380 nan 8.230 nan 0.000 0.440 167 I N -3.250 117.320 120.570 -0.001 0.000 3.904 167 I HA 0.390 4.560 4.170 0.000 0.000 0.333 167 I C 1.011 177.133 176.117 0.007 0.000 1.361 167 I CA 0.448 61.751 61.300 0.005 0.000 1.116 167 I CB -0.009 37.999 38.000 0.013 0.000 1.028 167 I HN 0.211 nan 8.210 nan 0.000 0.398 168 G N 1.813 110.616 108.800 0.005 0.000 2.137 168 G HA2 -0.223 3.737 3.960 0.000 0.000 0.237 168 G HA3 -0.223 3.737 3.960 0.000 0.000 0.237 168 G C -0.016 174.890 174.900 0.011 0.000 1.002 168 G CA 0.390 45.493 45.100 0.005 0.000 0.702 168 G HN 0.533 nan 8.290 nan 0.000 0.515 169 T N 0.047 114.610 114.554 0.014 0.000 2.807 169 T HA 0.771 5.121 4.350 0.000 0.000 0.277 169 T C 0.605 175.315 174.700 0.017 0.000 1.006 169 T CA -0.179 61.933 62.100 0.020 0.000 1.006 169 T CB 2.217 71.101 68.868 0.028 0.000 1.274 169 T HN 1.041 nan 8.240 nan 0.000 0.569 170 I N -1.340 119.242 120.570 0.019 0.000 2.982 170 I HA 0.719 4.889 4.170 0.000 0.000 0.312 170 I C -2.964 173.163 176.117 0.016 0.000 1.041 170 I CA -3.228 58.081 61.300 0.017 0.000 1.053 170 I CB 1.578 39.587 38.000 0.016 0.000 1.248 170 I HN 0.280 nan 8.210 nan 0.000 0.471 171 P HA 0.177 nan 4.420 nan 0.000 0.268 171 P C 0.259 177.558 177.300 -0.001 0.000 1.204 171 P CA 0.054 63.164 63.100 0.017 0.000 0.768 171 P CB 0.768 32.486 31.700 0.030 0.000 0.842 172 G N 1.518 110.299 108.800 -0.032 0.000 3.377 172 G HA2 0.348 4.308 3.960 0.000 0.000 0.257 172 G HA3 0.348 4.308 3.960 0.000 0.000 0.257 172 G C 0.491 175.338 174.900 -0.088 0.000 1.038 172 G CA 0.118 45.178 45.100 -0.065 0.000 0.809 172 G HN 0.596 nan 8.290 nan 0.000 0.526 173 A N -0.167 122.629 122.820 -0.039 0.000 2.812 173 A HA 0.586 4.906 4.320 0.000 0.000 0.294 173 A C 1.372 178.975 177.584 0.031 0.000 1.014 173 A CA 0.544 52.583 52.037 0.003 0.000 1.024 173 A CB -0.445 18.606 19.000 0.086 0.000 1.162 173 A HN 1.396 nan 8.150 nan 0.000 0.511 174 G N -1.069 107.736 108.800 0.008 0.000 2.148 174 G HA2 -0.181 3.779 3.960 0.000 0.000 0.254 174 G HA3 -0.181 3.779 3.960 0.000 0.000 0.254 174 G C 1.161 176.062 174.900 0.001 0.000 0.981 174 G CA 0.442 45.542 45.100 -0.001 0.000 0.670 174 G HN 1.506 nan 8.290 nan 0.000 0.528 175 G N -0.175 108.638 108.800 0.021 0.000 2.679 175 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 175 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 175 G C 1.587 176.494 174.900 0.013 0.000 1.137 175 G CA 2.026 47.144 45.100 0.029 0.000 0.787 175 G HN 1.404 nan 8.290 nan 0.000 0.534 176 T N -3.742 110.815 114.554 0.004 0.000 3.044 176 T HA 0.159 4.509 4.350 0.000 0.000 0.250 176 T C 1.933 176.625 174.700 -0.014 0.000 1.081 176 T CA 0.422 62.522 62.100 -0.001 0.000 1.040 176 T CB 0.280 69.150 68.868 0.003 0.000 0.962 176 T HN 0.125 nan 8.240 nan 0.000 0.506 177 Q N 0.966 120.749 119.800 -0.027 0.000 2.499 177 Q HA 0.344 4.684 4.340 0.000 0.000 0.213 177 Q C 2.479 178.423 176.000 -0.093 0.000 0.929 177 Q CA 0.437 56.212 55.803 -0.047 0.000 0.904 177 Q CB -0.035 28.676 28.738 -0.044 0.000 1.052 177 Q HN 0.446 nan 8.270 nan 0.000 0.589 178 R N 0.602 121.037 120.500 -0.108 0.000 2.115 178 R HA -0.047 4.293 4.340 0.000 0.000 0.230 178 R C 2.273 178.498 176.300 -0.125 0.000 1.111 178 R CA 0.707 56.706 56.100 -0.167 0.000 0.976 178 R CB -0.220 29.996 30.300 -0.140 0.000 0.870 178 R HN 0.072 nan 8.270 nan 0.000 0.445 179 L N 0.690 121.870 121.223 -0.071 0.000 2.027 179 L HA -0.113 4.228 4.340 0.000 0.000 0.206 179 L C 1.864 178.705 176.870 -0.048 0.000 1.074 179 L CA 1.993 56.801 54.840 -0.054 0.000 0.745 179 L CB -0.761 41.285 42.059 -0.022 0.000 0.898 179 L HN 0.028 nan 8.230 nan 0.000 0.433 180 T N -0.339 114.192 114.554 -0.038 0.000 2.788 180 T HA -0.161 4.189 4.350 0.000 0.000 0.268 180 T C 1.992 176.681 174.700 -0.017 0.000 1.044 180 T CA 1.593 63.680 62.100 -0.022 0.000 1.139 180 T CB -0.230 68.631 68.868 -0.012 0.000 0.867 180 T HN 0.346 nan 8.240 nan 0.000 0.454 181 R N 0.855 121.332 120.500 -0.039 0.000 2.092 181 R HA 0.076 4.416 4.340 0.000 0.000 0.231 181 R C 2.773 179.083 176.300 0.017 0.000 1.119 181 R CA 1.227 57.324 56.100 -0.006 0.000 0.970 181 R CB -0.361 29.878 30.300 -0.102 0.000 0.864 181 R HN 0.370 nan 8.270 nan 0.000 0.440 182 A N 0.147 122.945 122.820 -0.037 0.000 1.855 182 A HA -0.041 4.279 4.320 0.000 0.000 0.213 182 A C 2.125 179.699 177.584 -0.018 0.000 1.195 182 A CA 1.061 53.084 52.037 -0.024 0.000 0.610 182 A CB -0.145 18.813 19.000 -0.070 0.000 0.837 182 A HN 0.131 nan 8.150 nan 0.000 0.444 183 V N -1.349 118.546 119.914 -0.031 0.000 3.565 183 V HA 0.413 4.533 4.120 0.000 0.000 0.260 183 V C 1.095 177.181 176.094 -0.014 0.000 1.231 183 V CA 0.989 63.271 62.300 -0.030 0.000 1.100 183 V CB -0.482 31.315 31.823 -0.044 0.000 0.807 183 V HN 1.230 nan 8.190 nan 0.000 0.454 184 G N 0.238 109.035 108.800 -0.005 0.000 2.662 184 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 184 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 184 G C 0.274 175.173 174.900 -0.001 0.000 1.271 184 G CA 0.170 45.270 45.100 0.001 0.000 0.816 184 G HN 0.160 nan 8.290 nan 0.000 0.608 185 K N -0.079 120.322 120.400 0.003 0.000 2.026 185 K HA -0.057 4.263 4.320 0.000 0.000 0.208 185 K C 2.813 179.413 176.600 0.001 0.000 1.048 185 K CA 2.204 58.493 56.287 0.002 0.000 0.929 185 K CB -0.364 32.139 32.500 0.004 0.000 0.713 185 K HN 0.526 nan 8.250 nan 0.000 0.439 186 S N 0.572 116.272 115.700 0.000 0.000 2.353 186 S HA -0.159 4.311 4.470 0.000 0.000 0.222 186 S C 1.870 176.470 174.600 -0.000 0.000 1.035 186 S CA 1.338 59.538 58.200 0.000 0.000 1.025 186 S CB -0.305 62.895 63.200 0.000 0.000 0.902 186 S HN 0.327 nan 8.310 nan 0.000 0.440 187 L N 1.512 122.734 121.223 -0.002 0.000 2.093 187 L HA 0.155 4.495 4.340 0.000 0.000 0.208 187 L C 2.494 179.363 176.870 -0.001 0.000 1.085 187 L CA 1.865 56.704 54.840 -0.002 0.000 0.755 187 L CB -1.228 40.827 42.059 -0.005 0.000 0.904 187 L HN 0.341 nan 8.230 nan 0.000 0.435 188 A N -0.844 121.974 122.820 -0.003 0.000 1.865 188 A HA -0.243 4.077 4.320 0.000 0.000 0.217 188 A C 2.222 179.806 177.584 0.001 0.000 1.191 188 A CA 2.183 54.218 52.037 -0.002 0.000 0.623 188 A CB -0.533 18.464 19.000 -0.005 0.000 0.826 188 A HN 0.417 nan 8.150 nan 0.000 0.444 189 M N -0.843 118.757 119.600 0.000 0.000 2.108 189 M HA -0.167 4.313 4.480 0.000 0.000 0.261 189 M C 2.090 178.390 176.300 -0.000 0.000 1.066 189 M CA 1.874 57.174 55.300 0.000 0.000 1.107 189 M CB -1.300 31.300 32.600 0.000 0.000 1.356 189 M HN 0.678 nan 8.290 nan 0.000 0.406 190 E N 0.262 120.462 120.200 0.000 0.000 2.031 190 E HA -0.191 4.159 4.350 0.000 0.000 0.193 190 E C 2.056 178.655 176.600 -0.001 0.000 0.994 190 E CA 1.348 57.748 56.400 -0.001 0.000 0.800 190 E CB 0.024 29.724 29.700 0.001 0.000 0.752 190 E HN 0.440 nan 8.360 nan 0.000 0.447 191 M N -0.172 119.430 119.600 0.002 0.000 2.175 191 M HA -0.143 4.337 4.480 0.000 0.000 0.264 191 M C 2.228 178.527 176.300 -0.001 0.000 1.063 191 M CA 0.943 56.245 55.300 0.003 0.000 1.119 191 M CB 0.165 32.775 32.600 0.017 0.000 1.377 191 M HN 0.070 nan 8.290 nan 0.000 0.415 192 V N 0.250 120.165 119.914 0.002 0.000 2.488 192 V HA -0.145 3.975 4.120 0.000 0.000 0.246 192 V C 2.063 178.156 176.094 -0.002 0.000 1.046 192 V CA 1.205 63.507 62.300 0.003 0.000 1.053 192 V CB -0.430 31.396 31.823 0.006 0.000 0.679 192 V HN 0.456 nan 8.190 nan 0.000 0.458 193 L N 0.471 121.692 121.223 -0.004 0.000 2.341 193 L HA -0.022 4.318 4.340 0.000 0.000 0.214 193 L C 2.371 179.235 176.870 -0.010 0.000 1.115 193 L CA 1.641 56.478 54.840 -0.006 0.000 0.820 193 L CB -0.617 41.440 42.059 -0.004 0.000 0.944 193 L HN 0.569 nan 8.230 nan 0.000 0.452 194 T N -5.393 109.152 114.554 -0.014 0.000 2.978 194 T HA 0.243 4.593 4.350 0.000 0.000 0.248 194 T C 1.504 176.184 174.700 -0.034 0.000 1.018 194 T CA 0.547 62.634 62.100 -0.020 0.000 1.026 194 T CB 0.791 69.649 68.868 -0.018 0.000 1.032 194 T HN 0.298 nan 8.240 nan 0.000 0.485 195 G N 1.786 110.562 108.800 -0.039 0.000 2.148 195 G HA2 -0.195 3.766 3.960 0.000 0.000 0.254 195 G HA3 -0.195 3.766 3.960 0.000 0.000 0.254 195 G C -0.444 174.394 174.900 -0.103 0.000 0.981 195 G CA 0.078 45.137 45.100 -0.068 0.000 0.670 195 G HN 0.600 nan 8.290 nan 0.000 0.528 196 D N 0.339 120.699 120.400 -0.067 0.000 2.382 196 D HA 0.405 5.045 4.640 0.000 0.000 0.245 196 D C 1.285 177.548 176.300 -0.062 0.000 1.120 196 D CA -0.110 53.852 54.000 -0.064 0.000 0.890 196 D CB 0.510 41.295 40.800 -0.026 0.000 1.201 196 D HN 0.415 nan 8.370 nan 0.000 0.433 197 R N 1.128 121.586 120.500 -0.070 0.000 2.641 197 R HA 0.451 4.791 4.340 0.000 0.000 0.269 197 R C 0.351 176.700 176.300 0.082 0.000 1.074 197 R CA -0.293 55.810 56.100 0.005 0.000 1.133 197 R CB 0.527 30.855 30.300 0.047 0.000 1.029 197 R HN 0.499 nan 8.270 nan 0.000 0.488 198 I N -2.264 118.402 120.570 0.160 0.000 2.740 198 I HA 0.470 4.640 4.170 0.000 0.000 0.303 198 I C 0.121 176.368 176.117 0.217 0.000 1.044 198 I CA -1.020 60.372 61.300 0.154 0.000 1.064 198 I CB 2.257 40.333 38.000 0.126 0.000 1.249 198 I HN 0.611 nan 8.210 nan 0.000 0.433 199 S N 3.365 119.161 115.700 0.160 0.000 2.655 199 S HA 0.533 5.003 4.470 0.000 0.000 0.265 199 S C 1.252 175.977 174.600 0.209 0.000 1.240 199 S CA -0.105 58.190 58.200 0.158 0.000 0.986 199 S CB 1.469 64.725 63.200 0.094 0.000 0.985 199 S HN 1.001 nan 8.310 nan 0.000 0.562 200 A N 0.484 123.415 122.820 0.185 0.000 1.940 200 A HA -0.108 4.212 4.320 0.000 0.000 0.219 200 A C 2.228 179.872 177.584 0.100 0.000 1.176 200 A CA 1.785 53.944 52.037 0.204 0.000 0.631 200 A CB -1.161 17.914 19.000 0.125 0.000 0.814 200 A HN 0.820 nan 8.150 nan 0.000 0.446 201 Q N 0.059 119.898 119.800 0.064 0.000 2.083 201 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 201 Q C 1.589 177.600 176.000 0.019 0.000 0.969 201 Q CA 1.571 57.391 55.803 0.029 0.000 0.838 201 Q CB -0.227 28.524 28.738 0.022 0.000 0.900 201 Q HN 0.602 nan 8.270 nan 0.000 0.436 202 D N 0.045 120.466 120.400 0.034 0.000 2.144 202 D HA -0.129 4.511 4.640 0.000 0.000 0.199 202 D C 1.651 177.945 176.300 -0.011 0.000 0.984 202 D CA 1.408 55.419 54.000 0.019 0.000 0.834 202 D CB -0.145 40.679 40.800 0.040 0.000 0.955 202 D HN 0.293 nan 8.370 nan 0.000 0.465 203 A N 0.820 123.626 122.820 -0.022 0.000 1.930 203 A HA -0.165 4.155 4.320 0.000 0.000 0.217 203 A C 2.100 179.611 177.584 -0.123 0.000 1.175 203 A CA 1.226 53.179 52.037 -0.139 0.000 0.627 203 A CB -0.314 18.501 19.000 -0.308 0.000 0.815 203 A HN 0.057 nan 8.150 nan 0.000 0.443 204 K N -0.581 119.777 120.400 -0.070 0.000 2.057 204 K HA -0.163 4.157 4.320 0.000 0.000 0.206 204 K C 2.281 178.854 176.600 -0.046 0.000 1.050 204 K CA 1.470 57.721 56.287 -0.059 0.000 0.935 204 K CB -0.183 32.291 32.500 -0.044 0.000 0.715 204 K HN 0.638 nan 8.250 nan 0.000 0.439 205 Q N -0.238 119.542 119.800 -0.033 0.000 2.135 205 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 205 Q C 1.487 177.470 176.000 -0.028 0.000 0.981 205 Q CA 1.619 57.407 55.803 -0.025 0.000 0.856 205 Q CB -0.023 28.706 28.738 -0.015 0.000 0.902 205 Q HN 0.365 nan 8.270 nan 0.000 0.425 206 A N -1.015 121.781 122.820 -0.040 0.000 2.238 206 A HA 0.301 4.621 4.320 0.000 0.000 0.210 206 A C 1.411 178.968 177.584 -0.046 0.000 1.179 206 A CA 0.863 52.876 52.037 -0.041 0.000 0.827 206 A CB 0.035 19.006 19.000 -0.049 0.000 0.856 206 A HN 0.573 nan 8.150 nan 0.000 0.488 207 G N -1.432 107.335 108.800 -0.055 0.000 2.141 207 G HA2 -0.230 3.731 3.960 0.000 0.000 0.231 207 G HA3 -0.230 3.731 3.960 0.000 0.000 0.231 207 G C 0.729 175.588 174.900 -0.068 0.000 0.984 207 G CA 0.531 45.604 45.100 -0.045 0.000 0.660 207 G HN 0.774 nan 8.290 nan 0.000 0.525 208 L N 0.519 121.666 121.223 -0.127 0.000 2.131 208 L HA 0.517 4.857 4.340 0.000 0.000 0.206 208 L C 1.536 178.285 176.870 -0.201 0.000 1.087 208 L CA 2.082 56.805 54.840 -0.194 0.000 0.767 208 L CB 0.176 42.042 42.059 -0.322 0.000 0.917 208 L HN 0.944 nan 8.230 nan 0.000 0.441 209 V N -2.996 116.807 119.914 -0.185 0.000 2.864 209 V HA 0.587 4.707 4.120 0.000 0.000 0.314 209 V C 0.694 176.760 176.094 -0.047 0.000 1.073 209 V CA 0.143 62.382 62.300 -0.102 0.000 0.956 209 V CB 1.588 33.349 31.823 -0.103 0.000 1.023 209 V HN 0.233 nan 8.190 nan 0.000 0.435 210 S N 1.577 117.279 115.700 0.004 0.000 2.502 210 S HA 0.417 4.887 4.470 0.000 0.000 0.215 210 S C 0.486 175.018 174.600 -0.113 0.000 1.009 210 S CA -0.190 58.002 58.200 -0.014 0.000 0.908 210 S CB -0.076 63.154 63.200 0.050 0.000 0.801 210 S HN 0.787 nan 8.310 nan 0.000 0.505 211 K N 0.599 120.859 120.400 -0.233 0.000 2.477 211 K HA 0.587 4.907 4.320 0.000 0.000 0.255 211 K C -1.545 174.905 176.600 -0.251 0.000 0.952 211 K CA -0.593 55.462 56.287 -0.387 0.000 0.826 211 K CB 2.292 34.242 32.500 -0.916 0.000 1.331 211 K HN 0.147 nan 8.250 nan 0.000 0.437 212 I N 1.920 122.381 120.570 -0.180 0.000 2.404 212 I HA 0.369 4.539 4.170 0.000 0.000 0.293 212 I C -0.495 175.558 176.117 -0.106 0.000 0.992 212 I CA -0.784 60.456 61.300 -0.099 0.000 1.149 212 I CB 1.485 39.454 38.000 -0.051 0.000 1.315 212 I HN 0.521 nan 8.210 nan 0.000 0.446 213 C N 5.562 124.823 119.300 -0.065 0.000 2.889 213 C HA 0.509 4.969 4.460 0.000 0.000 0.307 213 C C -2.561 172.418 174.990 -0.018 0.000 1.251 213 C CA -1.655 57.337 59.018 -0.043 0.000 1.593 213 C CB 1.866 29.595 27.740 -0.018 0.000 2.104 213 C HN 0.422 nan 8.230 nan 0.000 0.476 214 P HA 0.067 nan 4.420 nan 0.000 0.265 214 P C 0.855 178.153 177.300 -0.003 0.000 1.193 214 P CA 0.346 63.441 63.100 -0.008 0.000 0.765 214 P CB 0.398 32.094 31.700 -0.006 0.000 0.823 215 V N 3.340 123.248 119.914 -0.010 0.000 2.317 215 V HA -0.302 3.818 4.120 0.000 0.000 0.251 215 V C 1.786 177.878 176.094 -0.003 0.000 1.065 215 V CA 2.217 64.510 62.300 -0.012 0.000 1.049 215 V CB -1.270 30.537 31.823 -0.026 0.000 0.651 215 V HN 0.605 nan 8.190 nan 0.000 0.450 216 E N 0.579 120.777 120.200 -0.002 0.000 2.274 216 E HA -0.108 4.242 4.350 0.000 0.000 0.194 216 E C 1.954 178.559 176.600 0.009 0.000 0.996 216 E CA 1.331 57.732 56.400 0.001 0.000 0.840 216 E CB -0.382 29.318 29.700 -0.001 0.000 0.772 216 E HN 0.797 nan 8.360 nan 0.000 0.491 217 T N -2.055 112.508 114.554 0.014 0.000 3.040 217 T HA 0.190 4.540 4.350 0.000 0.000 0.266 217 T C 1.437 176.163 174.700 0.043 0.000 1.005 217 T CA -0.358 61.756 62.100 0.024 0.000 0.906 217 T CB -0.065 68.815 68.868 0.020 0.000 1.082 217 T HN 0.061 nan 8.240 nan 0.000 0.531 218 L N 2.162 123.413 121.223 0.046 0.000 1.978 218 L HA -0.043 4.297 4.340 0.000 0.000 0.218 218 L C 2.409 179.339 176.870 0.101 0.000 1.075 218 L CA 1.895 56.783 54.840 0.081 0.000 0.767 218 L CB -0.979 41.121 42.059 0.068 0.000 0.890 218 L HN 0.194 nan 8.230 nan 0.000 0.434 219 V N -0.517 119.437 119.914 0.066 0.000 2.392 219 V HA -0.288 3.833 4.120 0.000 0.000 0.249 219 V C 2.755 178.872 176.094 0.039 0.000 1.059 219 V CA 1.855 64.186 62.300 0.051 0.000 1.051 219 V CB -0.652 31.191 31.823 0.033 0.000 0.658 219 V HN 0.569 nan 8.190 nan 0.000 0.455 220 E N -0.799 119.425 120.200 0.041 0.000 2.152 220 E HA -0.192 4.158 4.350 0.000 0.000 0.192 220 E C 2.186 178.817 176.600 0.052 0.000 0.983 220 E CA 1.202 57.622 56.400 0.033 0.000 0.818 220 E CB -0.119 29.598 29.700 0.028 0.000 0.758 220 E HN 0.822 nan 8.360 nan 0.000 0.467 221 E N -0.399 119.858 120.200 0.096 0.000 2.107 221 E HA -0.061 4.289 4.350 0.000 0.000 0.191 221 E C 2.246 178.960 176.600 0.190 0.000 0.982 221 E CA 0.790 57.289 56.400 0.165 0.000 0.809 221 E CB -0.189 29.634 29.700 0.206 0.000 0.756 221 E HN 0.415 nan 8.360 nan 0.000 0.459 222 A N 1.119 124.001 122.820 0.104 0.000 1.930 222 A HA -0.146 4.174 4.320 0.000 0.000 0.217 222 A C 2.125 179.626 177.584 -0.138 0.000 1.175 222 A CA 0.926 52.856 52.037 -0.179 0.000 0.627 222 A CB -0.482 18.432 19.000 -0.144 0.000 0.815 222 A HN 0.132 nan 8.150 nan 0.000 0.443 223 I N -0.742 119.795 120.570 -0.054 0.000 2.315 223 I HA -0.290 3.880 4.170 0.000 0.000 0.248 223 I C 2.761 178.855 176.117 -0.039 0.000 1.117 223 I CA 1.317 62.585 61.300 -0.053 0.000 1.404 223 I CB -0.299 37.682 38.000 -0.033 0.000 1.071 223 I HN 0.434 nan 8.210 nan 0.000 0.419 224 Q N -0.472 119.324 119.800 -0.006 0.000 2.084 224 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 224 Q C 2.537 178.539 176.000 0.003 0.000 0.978 224 Q CA 1.960 57.770 55.803 0.012 0.000 0.844 224 Q CB -0.320 28.445 28.738 0.044 0.000 0.898 224 Q HN 0.644 nan 8.270 nan 0.000 0.426 225 C N 0.137 119.431 119.300 -0.010 0.000 2.429 225 C HA -0.076 4.384 4.460 0.000 0.000 0.277 225 C C 2.786 177.735 174.990 -0.068 0.000 1.262 225 C CA 1.001 59.999 59.018 -0.033 0.000 1.733 225 C CB -1.036 26.632 27.740 -0.120 0.000 2.010 225 C HN 0.594 nan 8.230 nan 0.000 0.483 226 A N 0.253 123.012 122.820 -0.101 0.000 1.908 226 A HA -0.207 4.113 4.320 0.000 0.000 0.218 226 A C 2.011 179.560 177.584 -0.059 0.000 1.181 226 A CA 2.019 54.002 52.037 -0.090 0.000 0.627 226 A CB -0.829 18.106 19.000 -0.108 0.000 0.818 226 A HN 0.784 nan 8.150 nan 0.000 0.445 227 E N -0.151 120.023 120.200 -0.044 0.000 2.070 227 E HA -0.242 4.108 4.350 0.000 0.000 0.197 227 E C 2.091 178.686 176.600 -0.009 0.000 1.004 227 E CA 1.665 58.050 56.400 -0.025 0.000 0.805 227 E CB -0.182 29.510 29.700 -0.013 0.000 0.744 227 E HN 0.615 nan 8.360 nan 0.000 0.451 228 K N 0.399 120.798 120.400 -0.002 0.000 2.032 228 K HA -0.154 4.166 4.320 0.000 0.000 0.209 228 K C 2.193 178.797 176.600 0.007 0.000 1.048 228 K CA 1.289 57.584 56.287 0.013 0.000 0.927 228 K CB -0.194 32.318 32.500 0.019 0.000 0.712 228 K HN 0.148 nan 8.250 nan 0.000 0.441 229 I N 0.964 121.526 120.570 -0.014 0.000 2.226 229 I HA -0.254 3.916 4.170 0.000 0.000 0.245 229 I C 2.453 178.553 176.117 -0.027 0.000 1.100 229 I CA 1.038 62.323 61.300 -0.026 0.000 1.374 229 I CB -0.389 37.587 38.000 -0.039 0.000 1.057 229 I HN 0.156 nan 8.210 nan 0.000 0.413 230 A N 0.649 123.455 122.820 -0.025 0.000 2.070 230 A HA -0.172 4.148 4.320 0.000 0.000 0.220 230 A C 2.391 179.979 177.584 0.006 0.000 1.159 230 A CA 1.908 53.933 52.037 -0.020 0.000 0.656 230 A CB -0.606 18.375 19.000 -0.032 0.000 0.800 230 A HN 0.543 nan 8.150 nan 0.000 0.453 231 S N -0.164 115.552 115.700 0.027 0.000 2.527 231 S HA 0.035 4.505 4.470 0.000 0.000 0.222 231 S C 0.731 175.416 174.600 0.142 0.000 0.985 231 S CA -0.294 57.952 58.200 0.077 0.000 0.921 231 S CB -0.277 62.970 63.200 0.078 0.000 0.772 231 S HN 0.502 nan 8.310 nan 0.000 0.529 232 N N 2.355 121.083 118.700 0.046 0.000 2.347 232 N HA 0.180 4.920 4.740 0.000 0.000 0.253 232 N C -0.283 175.104 175.510 -0.205 0.000 1.274 232 N CA -0.045 52.934 53.050 -0.118 0.000 0.941 232 N CB 0.542 38.917 38.487 -0.186 0.000 1.200 232 N HN 0.246 nan 8.380 nan 0.000 0.514 233 S N 0.015 115.404 115.700 -0.519 0.000 2.498 233 S HA 0.026 4.496 4.470 0.000 0.000 0.281 233 S C 1.200 175.696 174.600 -0.173 0.000 1.265 233 S CA -0.244 57.775 58.200 -0.302 0.000 1.071 233 S CB 0.125 63.081 63.200 -0.407 0.000 0.894 233 S HN 0.324 nan 8.310 nan 0.000 0.491 234 K N 4.142 124.491 120.400 -0.085 0.000 2.063 234 K HA -0.120 4.200 4.320 0.000 0.000 0.208 234 K C 1.831 178.396 176.600 -0.059 0.000 1.048 234 K CA 1.683 57.935 56.287 -0.058 0.000 0.928 234 K CB -0.238 32.246 32.500 -0.027 0.000 0.713 234 K HN 0.751 nan 8.250 nan 0.000 0.442 235 I N 0.766 121.301 120.570 -0.058 0.000 2.226 235 I HA -0.253 3.917 4.170 0.000 0.000 0.245 235 I C 1.825 177.905 176.117 -0.062 0.000 1.100 235 I CA 1.155 62.427 61.300 -0.047 0.000 1.374 235 I CB 0.165 38.143 38.000 -0.036 0.000 1.057 235 I HN -0.078 nan 8.210 nan 0.000 0.413 236 V N 0.083 119.936 119.914 -0.102 0.000 2.591 236 V HA -0.180 3.940 4.120 0.000 0.000 0.249 236 V C 2.395 178.432 176.094 -0.094 0.000 1.053 236 V CA 1.141 63.375 62.300 -0.110 0.000 1.068 236 V CB -0.067 31.651 31.823 -0.174 0.000 0.689 236 V HN 0.278 nan 8.190 nan 0.000 0.462 237 V N 0.619 120.470 119.914 -0.105 0.000 2.255 237 V HA -0.303 3.817 4.120 0.000 0.000 0.247 237 V C 2.770 178.837 176.094 -0.045 0.000 1.051 237 V CA 2.301 64.555 62.300 -0.076 0.000 1.018 237 V CB -1.051 30.727 31.823 -0.076 0.000 0.641 237 V HN 0.562 nan 8.190 nan 0.000 0.445 238 A N -0.835 121.962 122.820 -0.038 0.000 1.908 238 A HA -0.277 4.043 4.320 0.000 0.000 0.218 238 A C 2.226 179.802 177.584 -0.013 0.000 1.181 238 A CA 2.412 54.438 52.037 -0.020 0.000 0.627 238 A CB -0.513 18.477 19.000 -0.016 0.000 0.818 238 A HN 0.521 nan 8.150 nan 0.000 0.445 239 M N -0.661 118.928 119.600 -0.018 0.000 2.117 239 M HA -0.164 4.316 4.480 0.000 0.000 0.262 239 M C 2.546 178.842 176.300 -0.007 0.000 1.065 239 M CA 1.495 56.789 55.300 -0.009 0.000 1.114 239 M CB -0.438 32.157 32.600 -0.009 0.000 1.361 239 M HN 0.492 nan 8.290 nan 0.000 0.408 240 A N 0.590 123.401 122.820 -0.015 0.000 1.902 240 A HA -0.213 4.107 4.320 0.000 0.000 0.217 240 A C 2.127 179.706 177.584 -0.008 0.000 1.181 240 A CA 2.060 54.089 52.037 -0.013 0.000 0.623 240 A CB -0.669 18.317 19.000 -0.023 0.000 0.818 240 A HN 0.503 nan 8.150 nan 0.000 0.443 241 K N -0.098 120.299 120.400 -0.005 0.000 2.057 241 K HA -0.197 4.123 4.320 0.000 0.000 0.206 241 K C 1.962 178.573 176.600 0.017 0.000 1.050 241 K CA 1.735 58.026 56.287 0.008 0.000 0.935 241 K CB -0.203 32.302 32.500 0.008 0.000 0.715 241 K HN 0.546 nan 8.250 nan 0.000 0.439 242 E N 0.162 120.369 120.200 0.011 0.000 2.051 242 E HA -0.190 4.160 4.350 0.000 0.000 0.192 242 E C 1.969 178.574 176.600 0.008 0.000 0.991 242 E CA 1.492 57.901 56.400 0.015 0.000 0.799 242 E CB -0.167 29.539 29.700 0.011 0.000 0.748 242 E HN 0.314 nan 8.360 nan 0.000 0.449 243 S N -0.798 114.900 115.700 -0.004 0.000 2.383 243 S HA -0.142 4.328 4.470 0.000 0.000 0.229 243 S C 1.940 176.519 174.600 -0.035 0.000 1.030 243 S CA 1.257 59.445 58.200 -0.020 0.000 1.002 243 S CB -0.187 63.000 63.200 -0.023 0.000 0.829 243 S HN 0.209 nan 8.310 nan 0.000 0.467 244 V N 2.573 122.474 119.914 -0.023 0.000 2.307 244 V HA -0.103 4.017 4.120 0.000 0.000 0.245 244 V C 2.354 178.440 176.094 -0.013 0.000 1.045 244 V CA 1.722 64.002 62.300 -0.033 0.000 1.024 244 V CB -0.775 31.049 31.823 0.002 0.000 0.651 244 V HN 0.495 nan 8.190 nan 0.000 0.449 245 N N 0.539 119.276 118.700 0.060 0.000 2.272 245 N HA -0.127 4.613 4.740 0.000 0.000 0.185 245 N C 1.729 177.308 175.510 0.115 0.000 1.014 245 N CA 1.493 54.633 53.050 0.150 0.000 0.870 245 N CB -0.257 38.301 38.487 0.119 0.000 0.975 245 N HN 0.513 nan 8.380 nan 0.000 0.433 246 A N 0.518 123.347 122.820 0.015 0.000 2.168 246 A HA 0.156 4.477 4.320 0.000 0.000 0.215 246 A C 2.232 179.760 177.584 -0.093 0.000 1.152 246 A CA 1.157 53.187 52.037 -0.012 0.000 0.716 246 A CB -0.355 18.632 19.000 -0.022 0.000 0.794 246 A HN 0.267 nan 8.150 nan 0.000 0.465 247 A N -1.093 121.578 122.820 -0.248 0.000 2.125 247 A HA 0.049 4.369 4.320 0.000 0.000 0.219 247 A C 1.276 178.562 177.584 -0.496 0.000 1.156 247 A CA 1.108 52.876 52.037 -0.449 0.000 0.671 247 A CB -0.610 17.979 19.000 -0.686 0.000 0.794 247 A HN 0.495 nan 8.150 nan 0.000 0.459 248 F N -0.727 119.221 119.950 -0.003 0.000 2.639 248 F HA 0.264 4.791 4.527 0.000 0.000 0.302 248 F C 1.235 177.036 175.800 0.002 0.000 1.097 248 F CA -0.026 57.973 58.000 -0.000 0.000 1.294 248 F CB 0.587 39.588 39.000 0.002 0.000 1.027 248 F HN 0.150 nan 8.300 nan 0.000 0.550 249 E N 0.373 120.641 120.200 0.113 0.000 2.606 249 E HA 0.241 4.591 4.350 0.000 0.000 0.224 249 E C 0.458 177.081 176.600 0.039 0.000 0.930 249 E CA 0.434 56.882 56.400 0.080 0.000 1.125 249 E CB 0.815 30.559 29.700 0.074 0.000 1.123 249 E HN 0.385 nan 8.360 nan 0.000 0.522 250 M N -0.918 118.691 119.600 0.015 0.000 2.813 250 M HA 0.433 4.913 4.480 0.000 0.000 0.270 250 M C -0.213 176.078 176.300 -0.013 0.000 1.267 250 M CA -0.959 54.342 55.300 0.001 0.000 0.822 250 M CB 1.442 34.039 32.600 -0.005 0.000 1.671 250 M HN -0.176 nan 8.290 nan 0.000 0.468 251 T N -0.594 113.953 114.554 -0.012 0.000 2.856 251 T HA 0.231 4.581 4.350 0.000 0.000 0.306 251 T C 0.850 175.530 174.700 -0.033 0.000 1.062 251 T CA -0.529 61.560 62.100 -0.018 0.000 1.083 251 T CB 1.036 69.897 68.868 -0.012 0.000 0.984 251 T HN 0.699 nan 8.240 nan 0.000 0.542 252 L N 1.988 123.188 121.223 -0.039 0.000 2.127 252 L HA -0.028 4.312 4.340 0.000 0.000 0.211 252 L C 2.591 179.435 176.870 -0.043 0.000 1.089 252 L CA 2.107 56.917 54.840 -0.050 0.000 0.757 252 L CB -1.389 40.640 42.059 -0.050 0.000 0.899 252 L HN 0.979 nan 8.230 nan 0.000 0.434 253 T N -0.550 113.985 114.554 -0.031 0.000 2.652 253 T HA -0.150 4.200 4.350 0.000 0.000 0.267 253 T C 1.707 176.391 174.700 -0.026 0.000 1.039 253 T CA 1.675 63.760 62.100 -0.026 0.000 1.153 253 T CB -0.206 68.651 68.868 -0.017 0.000 0.863 253 T HN 0.350 nan 8.240 nan 0.000 0.428 254 E N 0.644 120.831 120.200 -0.022 0.000 2.158 254 E HA 0.051 4.402 4.350 0.000 0.000 0.191 254 E C 2.533 179.116 176.600 -0.029 0.000 0.982 254 E CA 0.737 57.125 56.400 -0.019 0.000 0.823 254 E CB -0.858 28.835 29.700 -0.011 0.000 0.766 254 E HN 0.559 nan 8.360 nan 0.000 0.468 255 G N 0.914 109.690 108.800 -0.039 0.000 2.469 255 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 255 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 255 G C 1.882 176.746 174.900 -0.060 0.000 1.150 255 G CA 1.191 46.258 45.100 -0.055 0.000 0.763 255 G HN 0.251 nan 8.290 nan 0.000 0.561 256 S N 0.182 115.846 115.700 -0.060 0.000 2.368 256 S HA -0.035 4.435 4.470 0.000 0.000 0.224 256 S C 2.275 176.835 174.600 -0.068 0.000 1.029 256 S CA 1.297 59.455 58.200 -0.069 0.000 0.988 256 S CB -0.138 63.024 63.200 -0.063 0.000 0.838 256 S HN 0.434 nan 8.310 nan 0.000 0.462 257 K N 0.672 121.044 120.400 -0.047 0.000 2.057 257 K HA -0.018 4.302 4.320 0.000 0.000 0.206 257 K C 2.099 178.672 176.600 -0.045 0.000 1.050 257 K CA 0.898 57.163 56.287 -0.037 0.000 0.935 257 K CB -0.341 32.151 32.500 -0.013 0.000 0.715 257 K HN 0.188 nan 8.250 nan 0.000 0.439 258 L N 1.954 123.155 121.223 -0.037 0.000 2.046 258 L HA -0.183 4.157 4.340 0.000 0.000 0.208 258 L C 2.284 179.126 176.870 -0.047 0.000 1.077 258 L CA 1.772 56.593 54.840 -0.032 0.000 0.747 258 L CB -0.332 41.713 42.059 -0.023 0.000 0.896 258 L HN 0.189 nan 8.230 nan 0.000 0.432 259 E N -0.567 119.596 120.200 -0.063 0.000 2.058 259 E HA -0.255 4.095 4.350 0.000 0.000 0.194 259 E C 2.043 178.585 176.600 -0.097 0.000 0.997 259 E CA 1.276 57.634 56.400 -0.070 0.000 0.801 259 E CB 0.010 29.657 29.700 -0.090 0.000 0.746 259 E HN 0.465 nan 8.360 nan 0.000 0.450 260 K N 0.270 120.568 120.400 -0.170 0.000 2.063 260 K HA -0.137 4.183 4.320 0.000 0.000 0.208 260 K C 2.321 178.601 176.600 -0.535 0.000 1.048 260 K CA 1.156 57.221 56.287 -0.370 0.000 0.928 260 K CB -0.169 32.112 32.500 -0.364 0.000 0.713 260 K HN -0.051 nan 8.250 nan 0.000 0.442 261 K N 1.035 121.294 120.400 -0.236 0.000 2.148 261 K HA -0.006 4.314 4.320 0.000 0.000 0.204 261 K C 2.288 178.880 176.600 -0.013 0.000 1.050 261 K CA 0.716 56.955 56.287 -0.079 0.000 0.942 261 K CB -0.471 32.037 32.500 0.014 0.000 0.724 261 K HN 0.226 nan 8.250 nan 0.000 0.446 262 L N -0.967 120.248 121.223 -0.013 0.000 2.072 262 L HA 0.010 4.350 4.340 0.000 0.000 0.205 262 L C 2.278 179.201 176.870 0.087 0.000 1.079 262 L CA 1.304 56.165 54.840 0.035 0.000 0.752 262 L CB -0.492 41.582 42.059 0.025 0.000 0.906 262 L HN 0.183 nan 8.230 nan 0.000 0.436 263 F N 0.383 120.277 119.950 -0.094 0.000 2.091 263 F HA -0.309 4.218 4.527 0.000 0.000 0.299 263 F C 2.377 178.321 175.800 0.240 0.000 1.103 263 F CA 1.636 59.634 58.000 -0.003 0.000 1.228 263 F CB -0.435 38.496 39.000 -0.115 0.000 0.984 263 F HN -0.010 nan 8.300 nan 0.000 0.477 264 Y N -0.030 120.308 120.300 0.063 0.000 2.200 264 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 264 Y C 2.919 178.863 175.900 0.073 0.000 1.137 264 Y CA 1.035 59.121 58.100 -0.024 0.000 1.163 264 Y CB -1.643 36.804 38.460 -0.023 0.000 0.988 264 Y HN 0.019 nan 8.280 nan 0.000 0.518 265 S N -0.431 115.393 115.700 0.207 0.000 2.400 265 S HA -0.200 4.270 4.470 0.000 0.000 0.232 265 S C 2.207 176.854 174.600 0.079 0.000 1.025 265 S CA 1.750 60.024 58.200 0.125 0.000 0.993 265 S CB -0.705 62.543 63.200 0.080 0.000 0.808 265 S HN 0.759 nan 8.310 nan 0.000 0.478 266 T N -0.554 114.023 114.554 0.039 0.000 2.881 266 T HA -0.045 4.305 4.350 0.000 0.000 0.270 266 T C 1.300 175.906 174.700 -0.156 0.000 1.068 266 T CA 0.889 62.936 62.100 -0.088 0.000 1.131 266 T CB -0.681 68.075 68.868 -0.186 0.000 0.871 266 T HN 0.340 nan 8.240 nan 0.000 0.479 267 F N 1.715 121.595 119.950 -0.117 0.000 2.699 267 F HA 0.422 4.949 4.527 0.000 0.000 0.298 267 F C 2.498 178.267 175.800 -0.050 0.000 1.154 267 F CA 0.143 58.086 58.000 -0.095 0.000 1.457 267 F CB -0.405 38.519 39.000 -0.127 0.000 1.106 267 F HN 0.308 nan 8.300 nan 0.000 0.585 268 A N -0.632 122.247 122.820 0.098 0.000 2.218 268 A HA 0.066 4.386 4.320 0.000 0.000 0.209 268 A C 1.236 178.832 177.584 0.020 0.000 1.168 268 A CA 0.667 52.737 52.037 0.054 0.000 0.804 268 A CB -0.920 18.109 19.000 0.048 0.000 0.834 268 A HN 0.235 nan 8.150 nan 0.000 0.482 269 T N -3.309 111.239 114.554 -0.010 0.000 2.907 269 T HA 0.362 4.712 4.350 0.000 0.000 0.284 269 T C 0.137 174.828 174.700 -0.016 0.000 1.004 269 T CA -0.357 61.732 62.100 -0.018 0.000 1.063 269 T CB 1.317 70.162 68.868 -0.040 0.000 0.992 269 T HN 0.084 nan 8.240 nan 0.000 0.483 270 D N 1.100 121.504 120.400 0.006 0.000 2.144 270 D HA -0.080 4.560 4.640 0.000 0.000 0.199 270 D C 1.452 177.777 176.300 0.041 0.000 0.984 270 D CA 1.050 55.061 54.000 0.020 0.000 0.834 270 D CB -0.091 40.726 40.800 0.028 0.000 0.955 270 D HN 0.617 nan 8.370 nan 0.000 0.465 271 D N 0.159 120.596 120.400 0.061 0.000 2.178 271 D HA -0.111 4.530 4.640 0.000 0.000 0.202 271 D C 2.005 178.392 176.300 0.145 0.000 0.974 271 D CA 0.395 54.496 54.000 0.168 0.000 0.841 271 D CB -0.046 40.825 40.800 0.119 0.000 0.953 271 D HN 0.157 nan 8.370 nan 0.000 0.478 272 R N 1.184 121.671 120.500 -0.021 0.000 2.073 272 R HA -0.132 4.208 4.340 0.000 0.000 0.234 272 R C 2.042 178.294 176.300 -0.081 0.000 1.134 272 R CA 1.357 57.383 56.100 -0.124 0.000 0.952 272 R CB -0.089 29.997 30.300 -0.358 0.000 0.850 272 R HN 0.047 nan 8.270 nan 0.000 0.433 273 K N 0.488 120.854 120.400 -0.056 0.000 2.103 273 K HA -0.223 4.098 4.320 0.000 0.000 0.207 273 K C 1.966 178.577 176.600 0.019 0.000 1.048 273 K CA 2.010 58.288 56.287 -0.015 0.000 0.930 273 K CB -0.099 32.403 32.500 0.004 0.000 0.716 273 K HN 0.085 nan 8.250 nan 0.000 0.444 274 E N -0.113 120.110 120.200 0.039 0.000 2.072 274 E HA -0.087 4.263 4.350 0.000 0.000 0.191 274 E C 1.826 178.430 176.600 0.007 0.000 0.985 274 E CA 1.815 58.222 56.400 0.012 0.000 0.801 274 E CB -0.649 29.050 29.700 -0.002 0.000 0.750 274 E HN 0.389 nan 8.360 nan 0.000 0.452 275 G N 0.642 109.519 108.800 0.129 0.000 2.433 275 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 275 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 275 G C 1.652 176.626 174.900 0.124 0.000 1.186 275 G CA 1.251 46.459 45.100 0.180 0.000 0.779 275 G HN 0.259 nan 8.290 nan 0.000 0.543 276 M N 0.459 120.111 119.600 0.087 0.000 2.175 276 M HA -0.041 4.439 4.480 0.000 0.000 0.264 276 M C 2.724 179.111 176.300 0.146 0.000 1.063 276 M CA 1.513 56.872 55.300 0.098 0.000 1.119 276 M CB -0.767 31.858 32.600 0.043 0.000 1.377 276 M HN 0.150 nan 8.290 nan 0.000 0.415 277 T N 1.152 115.759 114.554 0.089 0.000 2.777 277 T HA -0.024 4.326 4.350 0.000 0.000 0.266 277 T C 2.021 176.756 174.700 0.059 0.000 1.040 277 T CA 1.384 63.526 62.100 0.071 0.000 1.141 277 T CB -0.343 68.545 68.868 0.034 0.000 0.868 277 T HN 0.469 nan 8.240 nan 0.000 0.444 278 A N 1.626 124.468 122.820 0.037 0.000 1.873 278 A HA -0.149 4.171 4.320 0.000 0.000 0.218 278 A C 2.007 179.622 177.584 0.052 0.000 1.193 278 A CA 1.896 53.938 52.037 0.008 0.000 0.629 278 A CB -1.243 17.732 19.000 -0.041 0.000 0.826 278 A HN 0.478 nan 8.150 nan 0.000 0.447 279 F N 0.736 120.681 119.950 -0.009 0.000 2.065 279 F HA -0.217 4.310 4.527 0.000 0.000 0.298 279 F C 2.271 178.076 175.800 0.007 0.000 1.112 279 F CA 2.320 60.324 58.000 0.007 0.000 1.212 279 F CB -0.418 38.597 39.000 0.025 0.000 0.975 279 F HN 0.032 nan 8.300 nan 0.000 0.476 280 V N 0.228 120.239 119.914 0.162 0.000 2.490 280 V HA -0.271 3.849 4.120 0.000 0.000 0.250 280 V C 1.546 177.601 176.094 -0.064 0.000 1.061 280 V CA 2.206 64.540 62.300 0.057 0.000 1.064 280 V CB -0.696 31.208 31.823 0.134 0.000 0.670 280 V HN 0.369 nan 8.190 nan 0.000 0.461 281 E N -0.045 120.124 120.200 -0.052 0.000 2.368 281 E HA 0.088 4.438 4.350 0.000 0.000 0.188 281 E C -0.052 176.489 176.600 -0.099 0.000 1.061 281 E CA -0.289 56.073 56.400 -0.063 0.000 0.933 281 E CB 0.138 29.817 29.700 -0.035 0.000 1.091 281 E HN 0.349 nan 8.360 nan 0.000 0.458 282 K N 0.641 120.938 120.400 -0.171 0.000 3.077 282 K HA -0.236 4.084 4.320 0.000 0.000 0.264 282 K C -0.192 176.341 176.600 -0.111 0.000 1.008 282 K CA 0.994 57.173 56.287 -0.180 0.000 0.740 282 K CB -2.005 30.407 32.500 -0.147 0.000 1.273 282 K HN 0.479 nan 8.250 nan 0.000 0.477 283 R N -2.670 117.777 120.500 -0.088 0.000 2.817 283 R HA 0.491 4.831 4.340 0.000 0.000 0.268 283 R C -0.840 175.425 176.300 -0.058 0.000 1.027 283 R CA -1.157 54.904 56.100 -0.064 0.000 0.928 283 R CB 1.145 31.409 30.300 -0.059 0.000 1.228 283 R HN -0.101 nan 8.270 nan 0.000 0.469 284 K N 0.780 121.143 120.400 -0.061 0.000 2.416 284 K HA 0.353 4.673 4.320 0.000 0.000 0.283 284 K C -0.219 176.298 176.600 -0.137 0.000 1.037 284 K CA 0.410 56.652 56.287 -0.075 0.000 0.995 284 K CB 0.351 32.813 32.500 -0.062 0.000 0.938 284 K HN 0.664 nan 8.250 nan 0.000 0.475 285 A N 4.748 127.442 122.820 -0.211 0.000 2.462 285 A HA 0.298 4.618 4.320 0.000 0.000 0.243 285 A C -0.049 177.216 177.584 -0.532 0.000 1.076 285 A CA -0.246 51.518 52.037 -0.455 0.000 0.773 285 A CB 0.048 18.589 19.000 -0.764 0.000 1.010 285 A HN 0.903 nan 8.150 nan 0.000 0.493 286 N N 1.944 120.346 118.700 -0.496 0.000 2.626 286 N HA 0.354 5.094 4.740 0.000 0.000 0.249 286 N C -1.532 173.806 175.510 -0.287 0.000 1.021 286 N CA -0.049 52.803 53.050 -0.331 0.000 0.886 286 N CB 0.901 39.296 38.487 -0.153 0.000 1.149 286 N HN 0.443 nan 8.380 nan 0.000 0.517 287 F N 1.032 120.980 119.950 -0.004 0.000 2.389 287 F HA 0.292 4.820 4.527 0.000 0.000 0.337 287 F C 1.850 177.645 175.800 -0.008 0.000 1.112 287 F CA -0.308 57.687 58.000 -0.009 0.000 1.192 287 F CB 1.305 40.299 39.000 -0.010 0.000 1.185 287 F HN 0.167 nan 8.300 nan 0.000 0.552 288 K N 0.201 120.719 120.400 0.196 0.000 2.402 288 K HA 0.093 4.413 4.320 0.000 0.000 0.204 288 K C -0.907 175.736 176.600 0.072 0.000 1.056 288 K CA -0.028 56.318 56.287 0.098 0.000 1.069 288 K CB 0.406 32.945 32.500 0.064 0.000 0.888 288 K HN 0.579 nan 8.250 nan 0.000 0.546 289 D N 2.041 122.484 120.400 0.072 0.000 2.737 289 D HA -0.164 4.476 4.640 0.000 0.000 0.243 289 D C -0.382 175.928 176.300 0.018 0.000 1.109 289 D CA 1.171 55.187 54.000 0.026 0.000 0.702 289 D CB -0.965 39.847 40.800 0.021 0.000 1.068 289 D HN 0.430 nan 8.370 nan 0.000 0.432 290 Q N 0.000 119.812 119.800 0.020 0.000 2.315 290 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 290 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 290 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481