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_D 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 0.000 177.273 177.584 -0.518 0.000 1.274 31 A CA 0.000 51.688 52.037 -0.581 0.000 0.836 31 A CB 0.000 18.505 19.000 -0.825 0.000 0.831 32 N N 0.558 118.923 118.700 -0.559 0.000 2.722 32 N HA 0.391 5.131 4.740 -0.000 0.000 0.242 32 N C -1.901 173.457 175.510 -0.254 0.000 1.398 32 N CA -0.147 52.704 53.050 -0.331 0.000 0.755 32 N CB 0.244 38.618 38.487 -0.188 0.000 1.268 32 N HN 0.286 nan 8.380 nan 0.000 0.522 33 F N 1.023 120.935 119.950 -0.063 0.000 2.504 33 F HA 0.095 4.622 4.527 -0.000 0.000 0.369 33 F C 2.016 177.753 175.800 -0.104 0.000 1.082 33 F CA -0.312 57.648 58.000 -0.065 0.000 1.216 33 F CB 0.971 39.943 39.000 -0.046 0.000 1.108 33 F HN 0.337 nan 8.300 nan 0.000 0.554 34 E N 1.152 121.359 120.200 0.011 0.000 2.340 34 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 34 E C 0.747 177.152 176.600 -0.326 0.000 0.996 34 E CA 0.706 56.969 56.400 -0.228 0.000 0.869 34 E CB -0.729 28.727 29.700 -0.407 0.000 0.835 34 E HN 0.696 nan 8.360 nan 0.000 0.493 35 Y N 0.956 121.277 120.300 0.036 0.000 2.458 35 Y HA 0.475 5.025 4.550 -0.000 0.000 0.254 35 Y C 1.300 177.160 175.900 -0.066 0.000 1.120 35 Y CA -0.631 57.454 58.100 -0.025 0.000 1.282 35 Y CB 0.417 38.846 38.460 -0.052 0.000 1.109 35 Y HN 0.354 nan 8.280 nan 0.000 0.526 36 I N -2.988 117.609 120.570 0.046 0.000 3.264 36 I HA 0.624 4.794 4.170 -0.000 0.000 0.315 36 I C -1.215 174.906 176.117 0.006 0.000 1.154 36 I CA -1.456 59.813 61.300 -0.052 0.000 0.962 36 I CB 2.869 40.728 38.000 -0.236 0.000 1.265 36 I HN -0.305 nan 8.210 nan 0.000 0.463 37 I N 2.220 122.786 120.570 -0.007 0.000 2.499 37 I HA 0.684 4.854 4.170 -0.000 0.000 0.288 37 I C -0.505 175.650 176.117 0.063 0.000 1.048 37 I CA -0.651 60.685 61.300 0.059 0.000 1.062 37 I CB 1.965 39.994 38.000 0.049 0.000 1.238 37 I HN 0.793 nan 8.210 nan 0.000 0.426 38 A N 4.461 127.360 122.820 0.131 0.000 2.335 38 A HA 0.927 5.247 4.320 -0.000 0.000 0.304 38 A C -0.445 177.290 177.584 0.252 0.000 1.118 38 A CA -0.275 51.872 52.037 0.183 0.000 0.757 38 A CB 1.314 20.355 19.000 0.068 0.000 1.188 38 A HN 0.809 nan 8.150 nan 0.000 0.460 39 E N 1.708 122.097 120.200 0.315 0.000 2.413 39 E HA 0.654 5.004 4.350 -0.000 0.000 0.277 39 E C -1.089 175.635 176.600 0.208 0.000 0.958 39 E CA -0.934 55.610 56.400 0.240 0.000 0.779 39 E CB 1.034 30.810 29.700 0.126 0.000 1.278 39 E HN 0.742 nan 8.360 nan 0.000 0.456 40 K N 1.201 121.683 120.400 0.138 0.000 2.174 40 K HA 0.686 5.006 4.320 -0.000 0.000 0.275 40 K C -0.240 176.351 176.600 -0.014 0.000 1.015 40 K CA -0.625 55.663 56.287 0.003 0.000 0.933 40 K CB 0.934 33.456 32.500 0.038 0.000 1.025 40 K HN 0.374 nan 8.250 nan 0.000 0.463 41 R N 0.350 120.813 120.500 -0.061 0.000 2.817 41 R HA 0.610 4.950 4.340 -0.000 0.000 0.268 41 R C -0.510 175.765 176.300 -0.042 0.000 1.027 41 R CA -0.679 55.398 56.100 -0.038 0.000 0.928 41 R CB 1.724 32.002 30.300 -0.037 0.000 1.228 41 R HN 0.867 nan 8.270 nan 0.000 0.469 42 G N -0.454 108.332 108.800 -0.024 0.000 2.699 42 G HA2 0.082 4.042 3.960 -0.000 0.000 0.686 42 G HA3 0.082 4.042 3.960 -0.000 0.000 0.686 42 G C -0.570 174.324 174.900 -0.010 0.000 1.301 42 G CA -0.279 44.810 45.100 -0.018 0.000 0.816 42 G HN 0.741 nan 8.290 nan 0.000 0.595 43 K N 0.321 120.718 120.400 -0.004 0.000 2.489 43 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 43 K C 1.275 177.873 176.600 -0.002 0.000 1.000 43 K CA 0.967 57.253 56.287 -0.000 0.000 1.012 43 K CB -0.228 32.274 32.500 0.003 0.000 0.903 43 K HN 2.142 nan 8.250 nan 0.000 0.485 44 N N 0.501 119.202 118.700 0.000 0.000 2.863 44 N HA -0.184 4.556 4.740 -0.000 0.000 0.245 44 N C -0.368 175.140 175.510 -0.003 0.000 1.001 44 N CA 1.327 54.378 53.050 0.001 0.000 0.901 44 N CB -1.412 37.077 38.487 0.004 0.000 1.124 44 N HN 0.883 nan 8.380 nan 0.000 0.582 45 N N -1.538 117.156 118.700 -0.009 0.000 2.707 45 N HA -0.206 4.534 4.740 -0.000 0.000 0.253 45 N C 0.602 176.091 175.510 -0.033 0.000 0.998 45 N CA 1.569 54.608 53.050 -0.017 0.000 0.751 45 N CB -1.517 36.971 38.487 0.002 0.000 0.920 45 N HN 0.760 nan 8.380 nan 0.000 0.539 46 T N -4.647 109.882 114.554 -0.043 0.000 3.122 46 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 46 T C 0.470 175.110 174.700 -0.100 0.000 1.067 46 T CA -0.084 61.984 62.100 -0.052 0.000 0.966 46 T CB 0.507 69.358 68.868 -0.028 0.000 1.002 46 T HN -0.012 nan 8.240 nan 0.000 0.542 47 V N 0.823 120.655 119.914 -0.137 0.000 2.656 47 V HA 0.776 4.896 4.120 -0.000 0.000 0.307 47 V C 0.442 176.326 176.094 -0.351 0.000 1.051 47 V CA -1.007 61.169 62.300 -0.205 0.000 0.893 47 V CB 1.755 33.494 31.823 -0.140 0.000 0.999 47 V HN 0.445 nan 8.190 nan 0.000 0.426 48 G N 3.373 111.808 108.800 -0.609 0.000 2.335 48 G HA2 0.588 4.548 3.960 -0.000 0.000 0.314 48 G HA3 0.588 4.548 3.960 -0.000 0.000 0.314 48 G C -1.222 173.336 174.900 -0.570 0.000 1.129 48 G CA -0.397 43.971 45.100 -1.220 0.000 0.912 48 G HN 0.537 nan 8.290 nan 0.000 0.443 49 L N 3.424 124.523 121.223 -0.207 0.000 2.282 49 L HA 0.669 5.008 4.340 -0.000 0.000 0.288 49 L C -0.484 176.492 176.870 0.176 0.000 1.033 49 L CA -0.725 54.118 54.840 0.005 0.000 0.807 49 L CB 1.106 43.174 42.059 0.015 0.000 1.209 49 L HN 0.418 nan 8.230 nan 0.000 0.423 50 I N 4.887 125.539 120.570 0.136 0.000 2.382 50 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 50 I C -0.443 175.684 176.117 0.016 0.000 1.002 50 I CA -0.362 60.994 61.300 0.093 0.000 1.135 50 I CB 1.565 39.603 38.000 0.062 0.000 1.288 50 I HN 0.574 nan 8.210 nan 0.000 0.448 51 Q N 6.827 126.622 119.800 -0.009 0.000 2.357 51 Q HA 0.491 4.831 4.340 -0.000 0.000 0.266 51 Q C -1.125 174.830 176.000 -0.076 0.000 1.021 51 Q CA -0.787 54.999 55.803 -0.028 0.000 0.784 51 Q CB 1.532 30.271 28.738 0.003 0.000 1.243 51 Q HN 0.610 nan 8.270 nan 0.000 0.465 52 L N 3.526 124.669 121.223 -0.134 0.000 2.462 52 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 52 L C 0.329 177.144 176.870 -0.091 0.000 1.166 52 L CA 0.122 54.866 54.840 -0.160 0.000 0.880 52 L CB 0.079 41.969 42.059 -0.280 0.000 1.142 52 L HN 0.601 nan 8.230 nan 0.000 0.473 53 N N 3.205 121.881 118.700 -0.041 0.000 2.723 53 N HA 0.159 4.899 4.740 -0.000 0.000 0.290 53 N C -0.456 175.077 175.510 0.038 0.000 1.882 53 N CA -0.273 52.775 53.050 -0.004 0.000 0.851 53 N CB 0.379 38.869 38.487 0.005 0.000 1.234 53 N HN 0.466 nan 8.380 nan 0.000 0.491 54 R N 1.524 122.041 120.500 0.028 0.000 2.835 54 R HA 0.307 4.646 4.340 -0.000 0.000 0.290 54 R C -1.853 174.462 176.300 0.025 0.000 1.410 54 R CA -1.517 54.621 56.100 0.064 0.000 1.590 54 R CB 0.675 31.023 30.300 0.079 0.000 1.288 54 R HN 0.239 nan 8.270 nan 0.000 0.637 55 P HA -0.151 nan 4.420 nan 0.000 0.219 55 P C 0.337 177.649 177.300 0.021 0.000 1.150 55 P CA 1.028 64.136 63.100 0.013 0.000 0.814 55 P CB 0.269 31.975 31.700 0.010 0.000 0.787 56 K N -0.134 120.282 120.400 0.027 0.000 2.360 56 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 56 K C 1.694 178.310 176.600 0.028 0.000 1.046 56 K CA 1.345 57.649 56.287 0.029 0.000 0.940 56 K CB -0.258 32.262 32.500 0.034 0.000 0.748 56 K HN 0.117 nan 8.250 nan 0.000 0.465 57 A N 0.346 123.180 122.820 0.024 0.000 2.538 57 A HA 0.242 4.562 4.320 -0.000 0.000 0.269 57 A C 0.385 177.971 177.584 0.004 0.000 1.231 57 A CA -0.393 51.653 52.037 0.015 0.000 0.948 57 A CB 0.049 19.056 19.000 0.013 0.000 1.110 57 A HN 0.280 nan 8.150 nan 0.000 0.529 58 L N -0.008 121.220 121.223 0.008 0.000 3.660 58 L HA -0.279 4.061 4.340 -0.000 0.000 0.440 58 L C -0.155 176.697 176.870 -0.030 0.000 1.262 58 L CA 0.299 55.142 54.840 0.005 0.000 0.837 58 L CB -2.061 40.008 42.059 0.018 0.000 1.689 58 L HN 0.613 nan 8.230 nan 0.000 0.890 59 N N -2.159 116.512 118.700 -0.048 0.000 2.721 59 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 59 N C 0.603 176.043 175.510 -0.116 0.000 1.072 59 N CA 1.340 54.329 53.050 -0.102 0.000 0.710 59 N CB -0.584 37.806 38.487 -0.163 0.000 0.993 59 N HN 0.748 nan 8.380 nan 0.000 0.547 60 A N 0.025 122.803 122.820 -0.070 0.000 2.511 60 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 60 A C 0.959 178.485 177.584 -0.095 0.000 1.069 60 A CA -0.039 51.970 52.037 -0.047 0.000 0.763 60 A CB 0.245 19.242 19.000 -0.005 0.000 1.001 60 A HN 0.350 nan 8.150 nan 0.000 0.498 61 L N 3.868 125.045 121.223 -0.077 0.000 2.466 61 L HA 0.150 4.490 4.340 -0.000 0.000 0.248 61 L C 0.564 177.409 176.870 -0.043 0.000 1.240 61 L CA -0.696 54.037 54.840 -0.180 0.000 1.180 61 L CB -0.997 40.824 42.059 -0.396 0.000 1.413 61 L HN 0.874 nan 8.230 nan 0.000 0.406 62 C N -2.144 117.094 119.300 -0.102 0.000 2.705 62 C HA 0.140 4.600 4.460 -0.000 0.000 0.382 62 C C 1.772 176.727 174.990 -0.058 0.000 1.322 62 C CA -0.732 58.254 59.018 -0.053 0.000 2.290 62 C CB 0.886 28.531 27.740 -0.157 0.000 2.650 62 C HN 0.649 nan 8.230 nan 0.000 0.695 63 D N 1.547 121.973 120.400 0.043 0.000 2.133 63 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 63 D C 2.285 178.552 176.300 -0.055 0.000 0.997 63 D CA 2.257 56.290 54.000 0.055 0.000 0.840 63 D CB -0.856 40.011 40.800 0.112 0.000 0.947 63 D HN 0.943 nan 8.370 nan 0.000 0.452 64 G N 0.979 109.709 108.800 -0.117 0.000 2.446 64 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 64 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 64 G C 1.574 176.371 174.900 -0.172 0.000 1.168 64 G CA 0.749 45.782 45.100 -0.112 0.000 0.771 64 G HN 0.258 nan 8.290 nan 0.000 0.551 65 L N 0.749 121.719 121.223 -0.420 0.000 2.056 65 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 65 L C 2.493 179.227 176.870 -0.226 0.000 1.078 65 L CA 1.211 55.857 54.840 -0.324 0.000 0.749 65 L CB -0.418 41.394 42.059 -0.412 0.000 0.901 65 L HN 0.113 nan 8.230 nan 0.000 0.433 66 I N -0.282 120.149 120.570 -0.232 0.000 2.315 66 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 66 I C 2.273 178.299 176.117 -0.152 0.000 1.117 66 I CA 1.198 62.358 61.300 -0.234 0.000 1.404 66 I CB -1.368 36.494 38.000 -0.229 0.000 1.071 66 I HN 0.337 nan 8.210 nan 0.000 0.419 67 D N 1.224 121.551 120.400 -0.122 0.000 2.104 67 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 67 D C 2.085 178.340 176.300 -0.076 0.000 0.994 67 D CA 1.521 55.453 54.000 -0.112 0.000 0.830 67 D CB 0.127 40.878 40.800 -0.081 0.000 0.959 67 D HN 0.390 nan 8.370 nan 0.000 0.452 68 E N -0.541 119.624 120.200 -0.060 0.000 2.072 68 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 68 E C 2.132 178.544 176.600 -0.313 0.000 0.985 68 E CA 0.343 56.674 56.400 -0.116 0.000 0.801 68 E CB -0.139 29.512 29.700 -0.082 0.000 0.750 68 E HN 0.192 nan 8.360 nan 0.000 0.452 69 L N 2.047 123.114 121.223 -0.259 0.000 2.013 69 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 69 L C 1.588 178.382 176.870 -0.127 0.000 1.073 69 L CA 1.819 56.517 54.840 -0.236 0.000 0.753 69 L CB -0.562 41.367 42.059 -0.216 0.000 0.890 69 L HN 0.021 nan 8.230 nan 0.000 0.432 70 N N -0.449 118.211 118.700 -0.067 0.000 2.166 70 N HA -0.192 4.547 4.740 -0.000 0.000 0.186 70 N C 1.835 177.336 175.510 -0.015 0.000 1.019 70 N CA 1.462 54.534 53.050 0.037 0.000 0.856 70 N CB -0.290 38.161 38.487 -0.060 0.000 0.993 70 N HN 0.567 nan 8.380 nan 0.000 0.426 71 Q N 0.318 120.089 119.800 -0.048 0.000 2.061 71 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 71 Q C 2.067 178.068 176.000 0.001 0.000 0.984 71 Q CA 1.800 57.613 55.803 0.017 0.000 0.846 71 Q CB -0.179 28.663 28.738 0.173 0.000 0.902 71 Q HN 0.422 nan 8.270 nan 0.000 0.421 72 A N 0.569 123.309 122.820 -0.133 0.000 1.898 72 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 72 A C 2.063 179.527 177.584 -0.200 0.000 1.181 72 A CA 1.003 52.882 52.037 -0.263 0.000 0.620 72 A CB -0.651 18.093 19.000 -0.428 0.000 0.819 72 A HN 0.288 nan 8.150 nan 0.000 0.442 73 L N -0.344 120.868 121.223 -0.018 0.000 2.012 73 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 73 L C 2.825 179.781 176.870 0.143 0.000 1.073 73 L CA 1.954 56.858 54.840 0.106 0.000 0.748 73 L CB -0.568 41.564 42.059 0.121 0.000 0.891 73 L HN 0.443 nan 8.230 nan 0.000 0.431 74 K N 1.071 121.569 120.400 0.163 0.000 2.032 74 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 74 K C 1.940 178.585 176.600 0.074 0.000 1.048 74 K CA 1.732 58.103 56.287 0.141 0.000 0.927 74 K CB -0.702 31.846 32.500 0.080 0.000 0.712 74 K HN 0.609 nan 8.250 nan 0.000 0.441 75 I N -3.015 117.554 120.570 -0.002 0.000 2.353 75 I HA -0.024 4.145 4.170 -0.000 0.000 0.248 75 I C 2.046 178.201 176.117 0.064 0.000 1.119 75 I CA 1.718 63.006 61.300 -0.020 0.000 1.417 75 I CB -0.641 37.305 38.000 -0.089 0.000 1.078 75 I HN 0.074 nan 8.210 nan 0.000 0.421 76 F N 2.216 122.198 119.950 0.054 0.000 2.234 76 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 76 F C 2.600 178.416 175.800 0.028 0.000 1.087 76 F CA 1.630 59.651 58.000 0.035 0.000 1.340 76 F CB -1.014 37.999 39.000 0.023 0.000 1.031 76 F HN 0.237 nan 8.300 nan 0.000 0.500 77 E N 0.592 120.922 120.200 0.217 0.000 2.110 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 77 E C 1.842 178.504 176.600 0.103 0.000 0.988 77 E CA 1.701 58.178 56.400 0.129 0.000 0.804 77 E CB -0.196 29.569 29.700 0.108 0.000 0.745 77 E HN 0.462 nan 8.360 nan 0.000 0.458 78 E N 0.168 120.430 120.200 0.103 0.000 2.170 78 E HA -0.058 4.291 4.350 -0.000 0.000 0.191 78 E C 0.080 176.728 176.600 0.080 0.000 0.981 78 E CA 0.290 56.736 56.400 0.077 0.000 0.830 78 E CB 0.027 29.764 29.700 0.062 0.000 0.775 78 E HN 0.214 nan 8.360 nan 0.000 0.470 79 D N 1.179 121.646 120.400 0.111 0.000 2.412 79 D HA -0.031 4.609 4.640 -0.000 0.000 0.257 79 D C -1.760 174.588 176.300 0.081 0.000 1.217 79 D CA -1.542 52.524 54.000 0.110 0.000 0.897 79 D CB 1.200 42.108 40.800 0.180 0.000 1.132 79 D HN -0.075 nan 8.370 nan 0.000 0.493 80 P HA 0.019 nan 4.420 nan 0.000 0.225 80 P C 0.799 178.121 177.300 0.036 0.000 1.156 80 P CA 0.507 63.633 63.100 0.043 0.000 0.787 80 P CB 0.241 31.963 31.700 0.037 0.000 0.802 81 A N -0.446 122.397 122.820 0.039 0.000 2.014 81 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 81 A C 1.113 178.701 177.584 0.007 0.000 1.163 81 A CA 0.738 52.790 52.037 0.026 0.000 0.652 81 A CB -0.971 18.046 19.000 0.029 0.000 0.808 81 A HN 0.064 nan 8.150 nan 0.000 0.449 82 V N 0.199 120.118 119.914 0.008 0.000 2.432 82 V HA 0.449 4.569 4.120 -0.000 0.000 0.271 82 V C 1.389 177.461 176.094 -0.036 0.000 1.046 82 V CA 0.498 62.773 62.300 -0.043 0.000 0.945 82 V CB 1.036 32.820 31.823 -0.065 0.000 0.992 82 V HN 0.367 nan 8.190 nan 0.000 0.471 83 G N 3.211 111.978 108.800 -0.056 0.000 3.044 83 G HA2 0.605 4.565 3.960 -0.000 0.000 0.223 83 G HA3 0.605 4.565 3.960 -0.000 0.000 0.223 83 G C 0.248 175.112 174.900 -0.061 0.000 1.123 83 G CA 0.702 45.775 45.100 -0.045 0.000 0.765 83 G HN 1.017 nan 8.290 nan 0.000 0.546 84 A N -0.270 122.495 122.820 -0.092 0.000 2.605 84 A HA 0.703 5.023 4.320 -0.000 0.000 0.294 84 A C -1.659 175.837 177.584 -0.148 0.000 1.062 84 A CA -0.563 51.415 52.037 -0.099 0.000 0.682 84 A CB 0.960 19.904 19.000 -0.092 0.000 1.278 84 A HN 0.103 nan 8.150 nan 0.000 0.410 85 I N 1.052 121.550 120.570 -0.120 0.000 2.530 85 I HA 0.567 4.737 4.170 -0.000 0.000 0.297 85 I C -0.853 175.210 176.117 -0.090 0.000 1.011 85 I CA -1.162 60.060 61.300 -0.129 0.000 1.107 85 I CB 2.145 40.127 38.000 -0.031 0.000 1.285 85 I HN 0.336 nan 8.210 nan 0.000 0.436 86 V N 6.086 125.952 119.914 -0.081 0.000 2.409 86 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 86 V C -0.508 175.599 176.094 0.023 0.000 1.020 86 V CA -0.636 61.641 62.300 -0.039 0.000 0.848 86 V CB 1.939 33.732 31.823 -0.050 0.000 0.990 86 V HN 0.391 nan 8.190 nan 0.000 0.430 87 L N 5.806 127.069 121.223 0.067 0.000 2.272 87 L HA 0.819 5.159 4.340 -0.000 0.000 0.289 87 L C 0.110 177.129 176.870 0.249 0.000 1.032 87 L CA 0.873 55.786 54.840 0.122 0.000 0.810 87 L CB 1.486 43.631 42.059 0.144 0.000 1.205 87 L HN 0.827 nan 8.230 nan 0.000 0.422 88 T N 2.595 117.252 114.554 0.170 0.000 2.865 88 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 88 T C 0.079 174.797 174.700 0.030 0.000 1.119 88 T CA -0.207 62.038 62.100 0.243 0.000 1.007 88 T CB 1.626 70.580 68.868 0.143 0.000 1.225 88 T HN 0.693 nan 8.240 nan 0.000 0.515 89 G N -0.428 108.410 108.800 0.063 0.000 3.194 89 G HA2 0.706 4.666 3.960 -0.000 0.000 0.160 89 G HA3 0.706 4.666 3.960 -0.000 0.000 0.160 89 G C 0.247 175.148 174.900 0.002 0.000 1.267 89 G CA -0.197 44.861 45.100 -0.069 0.000 0.962 89 G HN 0.913 nan 8.290 nan 0.000 0.612 90 G N -1.241 107.554 108.800 -0.009 0.000 2.568 90 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 90 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 90 G C 0.027 174.923 174.900 -0.006 0.000 1.347 90 G CA 0.043 45.140 45.100 -0.004 0.000 1.039 90 G HN 0.269 nan 8.290 nan 0.000 0.523 91 D N -0.813 119.574 120.400 -0.021 0.000 2.149 91 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 91 D C 2.014 178.261 176.300 -0.087 0.000 0.972 91 D CA 0.784 54.759 54.000 -0.042 0.000 0.835 91 D CB 0.159 40.937 40.800 -0.037 0.000 0.966 91 D HN 0.371 nan 8.370 nan 0.000 0.476 92 K N -0.194 120.157 120.400 -0.081 0.000 2.155 92 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 92 K C -0.195 176.306 176.600 -0.164 0.000 1.052 92 K CA 0.587 56.795 56.287 -0.132 0.000 0.948 92 K CB 0.330 32.799 32.500 -0.052 0.000 0.728 92 K HN 0.084 nan 8.250 nan 0.000 0.448 93 A N -0.128 122.652 122.820 -0.065 0.000 2.491 93 A HA 0.290 4.610 4.320 -0.000 0.000 0.293 93 A C -0.379 177.219 177.584 0.024 0.000 1.047 93 A CA -0.743 51.287 52.037 -0.011 0.000 0.735 93 A CB 0.322 19.352 19.000 0.051 0.000 1.281 93 A HN 0.159 nan 8.150 nan 0.000 0.398 94 F N 2.829 122.707 119.950 -0.120 0.000 2.053 94 F HA 0.479 5.006 4.527 -0.000 0.000 0.292 94 F C 0.913 176.663 175.800 -0.084 0.000 1.125 94 F CA 1.697 59.636 58.000 -0.101 0.000 1.193 94 F CB 0.131 39.057 39.000 -0.122 0.000 0.996 94 F HN 1.028 nan 8.300 nan 0.000 0.470 95 A N -1.224 121.576 122.820 -0.034 0.000 2.555 95 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 95 A C -0.031 177.550 177.584 -0.005 0.000 1.060 95 A CA -0.158 51.809 52.037 -0.116 0.000 0.710 95 A CB 0.402 19.254 19.000 -0.246 0.000 1.282 95 A HN 0.584 nan 8.150 nan 0.000 0.399 96 A N 0.752 123.562 122.820 -0.017 0.000 2.251 96 A HA 0.579 4.899 4.320 -0.000 0.000 0.209 96 A C 1.295 178.942 177.584 0.106 0.000 1.187 96 A CA 1.440 53.478 52.037 0.001 0.000 0.823 96 A CB -0.552 18.425 19.000 -0.038 0.000 0.846 96 A HN 2.836 nan 8.150 nan 0.000 0.486 97 G N -2.340 106.526 108.800 0.109 0.000 2.353 97 G HA2 0.504 4.464 3.960 -0.000 0.000 0.424 97 G HA3 0.504 4.464 3.960 -0.000 0.000 0.424 97 G C -0.135 174.877 174.900 0.188 0.000 1.320 97 G CA -0.398 44.807 45.100 0.174 0.000 0.995 97 G HN 1.344 nan 8.290 nan 0.000 0.580 98 A N -0.260 122.744 122.820 0.308 0.000 2.492 98 A HA 0.481 4.801 4.320 -0.000 0.000 0.236 98 A C 0.542 178.257 177.584 0.218 0.000 1.078 98 A CA 0.819 53.079 52.037 0.373 0.000 0.773 98 A CB 0.281 19.489 19.000 0.346 0.000 1.023 98 A HN 0.958 nan 8.150 nan 0.000 0.504 99 D N 1.470 121.996 120.400 0.209 0.000 2.359 99 D HA 0.192 4.832 4.640 -0.000 0.000 0.250 99 D C 0.941 177.313 176.300 0.120 0.000 1.264 99 D CA -0.009 54.067 54.000 0.127 0.000 0.911 99 D CB 0.167 41.022 40.800 0.093 0.000 1.056 99 D HN 0.400 nan 8.370 nan 0.000 0.499 100 I N 3.405 124.029 120.570 0.089 0.000 2.614 100 I HA -0.213 3.957 4.170 -0.000 0.000 0.258 100 I C 2.266 178.409 176.117 0.044 0.000 1.189 100 I CA 0.593 61.934 61.300 0.069 0.000 1.462 100 I CB 0.058 38.091 38.000 0.055 0.000 1.092 100 I HN 0.259 nan 8.210 nan 0.000 0.442 101 K N 0.802 121.226 120.400 0.040 0.000 2.155 101 K HA -0.125 4.194 4.320 -0.000 0.000 0.203 101 K C 1.766 178.378 176.600 0.019 0.000 1.052 101 K CA 1.118 57.420 56.287 0.025 0.000 0.948 101 K CB -0.121 32.394 32.500 0.025 0.000 0.728 101 K HN 0.429 nan 8.250 nan 0.000 0.448 102 E N 0.638 120.860 120.200 0.036 0.000 2.158 102 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 102 E C 1.900 178.480 176.600 -0.033 0.000 0.982 102 E CA 0.771 57.186 56.400 0.024 0.000 0.823 102 E CB 0.052 29.799 29.700 0.078 0.000 0.766 102 E HN 0.267 nan 8.360 nan 0.000 0.468 103 M N 0.493 120.083 119.600 -0.018 0.000 2.492 103 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 103 M C 2.273 178.522 176.300 -0.085 0.000 1.090 103 M CA 0.672 55.910 55.300 -0.104 0.000 1.110 103 M CB 0.025 32.622 32.600 -0.005 0.000 1.407 103 M HN 0.086 nan 8.290 nan 0.000 0.470 104 Q N 1.404 121.180 119.800 -0.040 0.000 2.045 104 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 104 Q C 0.875 176.852 176.000 -0.039 0.000 0.991 104 Q CA 1.626 57.412 55.803 -0.027 0.000 0.851 104 Q CB 0.094 28.824 28.738 -0.012 0.000 0.911 104 Q HN 0.466 nan 8.270 nan 0.000 0.418 105 N N -0.039 118.631 118.700 -0.049 0.000 2.322 105 N HA 0.145 4.885 4.740 -0.000 0.000 0.194 105 N C -0.492 174.980 175.510 -0.063 0.000 1.126 105 N CA 0.169 53.193 53.050 -0.044 0.000 0.845 105 N CB 0.193 38.660 38.487 -0.034 0.000 0.976 105 N HN 0.199 nan 8.380 nan 0.000 0.475 106 L N 1.109 122.272 121.223 -0.101 0.000 2.380 106 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 106 L C 1.044 177.872 176.870 -0.069 0.000 1.138 106 L CA -0.342 54.421 54.840 -0.129 0.000 0.832 106 L CB 0.585 42.493 42.059 -0.252 0.000 1.124 106 L HN 0.089 nan 8.230 nan 0.000 0.454 107 S N 1.997 117.670 115.700 -0.045 0.000 2.681 107 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 107 S C 0.784 175.412 174.600 0.047 0.000 1.209 107 S CA -0.610 57.600 58.200 0.016 0.000 0.988 107 S CB 0.763 63.978 63.200 0.024 0.000 1.006 107 S HN 0.551 nan 8.310 nan 0.000 0.558 108 F N 1.584 121.521 119.950 -0.022 0.000 2.126 108 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 108 F C 2.306 178.120 175.800 0.024 0.000 1.096 108 F CA 1.897 59.895 58.000 -0.003 0.000 1.255 108 F CB -0.812 38.179 39.000 -0.014 0.000 0.997 108 F HN 0.608 nan 8.300 nan 0.000 0.479 109 Q N 0.735 120.444 119.800 -0.151 0.000 2.020 109 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 109 Q C 2.043 177.938 176.000 -0.175 0.000 0.982 109 Q CA 1.994 57.660 55.803 -0.228 0.000 0.838 109 Q CB -0.690 28.022 28.738 -0.044 0.000 0.899 109 Q HN 0.390 nan 8.270 nan 0.000 0.423 110 D N -0.285 120.050 120.400 -0.109 0.000 2.133 110 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 110 D C 1.922 178.154 176.300 -0.113 0.000 1.001 110 D CA 1.336 55.277 54.000 -0.098 0.000 0.844 110 D CB -0.489 40.248 40.800 -0.105 0.000 0.944 110 D HN 0.278 nan 8.370 nan 0.000 0.447 111 C N 0.100 119.317 119.300 -0.139 0.000 2.413 111 C HA -0.190 4.269 4.460 -0.000 0.000 0.277 111 C C 2.602 177.555 174.990 -0.061 0.000 1.228 111 C CA 0.366 59.333 59.018 -0.086 0.000 1.731 111 C CB -1.241 26.470 27.740 -0.048 0.000 2.042 111 C HN 0.384 nan 8.230 nan 0.000 0.468 112 Y N 1.347 121.472 120.300 -0.290 0.000 2.145 112 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 112 Y C 2.667 178.465 175.900 -0.170 0.000 1.145 112 Y CA 2.123 60.060 58.100 -0.272 0.000 1.148 112 Y CB -0.333 37.826 38.460 -0.502 0.000 0.981 112 Y HN 0.239 nan 8.280 nan 0.000 0.507 113 S N -1.372 114.302 115.700 -0.042 0.000 2.428 113 S HA -0.138 4.331 4.470 -0.000 0.000 0.230 113 S C 1.965 176.513 174.600 -0.085 0.000 1.014 113 S CA 1.137 59.306 58.200 -0.050 0.000 0.957 113 S CB -0.345 62.853 63.200 -0.003 0.000 0.784 113 S HN 0.445 nan 8.310 nan 0.000 0.499 114 S N 0.628 116.287 115.700 -0.067 0.000 2.593 114 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 114 S C 0.896 175.472 174.600 -0.040 0.000 0.966 114 S CA 1.036 59.220 58.200 -0.026 0.000 0.914 114 S CB -0.657 62.554 63.200 0.018 0.000 0.776 114 S HN 0.570 nan 8.310 nan 0.000 0.523 115 K N 0.316 120.645 120.400 -0.118 0.000 3.156 115 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 115 K C -0.169 176.378 176.600 -0.089 0.000 0.966 115 K CA 1.114 57.304 56.287 -0.162 0.000 0.719 115 K CB -3.164 29.213 32.500 -0.203 0.000 1.333 115 K HN 0.574 nan 8.250 nan 0.000 0.468 116 F N 0.335 120.184 119.950 -0.168 0.000 2.629 116 F HA 0.349 4.876 4.527 -0.000 0.000 0.377 116 F C 1.692 177.357 175.800 -0.226 0.000 1.101 116 F CA 1.069 58.978 58.000 -0.150 0.000 1.301 116 F CB 0.201 39.127 39.000 -0.124 0.000 1.062 116 F HN 0.491 nan 8.300 nan 0.000 0.583 117 L N 1.368 121.991 121.223 -1.000 0.000 5.081 117 L HA -0.418 3.922 4.340 -0.000 0.000 0.423 117 L C 1.699 178.272 176.870 -0.495 0.000 1.019 117 L CA 1.047 55.232 54.840 -1.091 0.000 1.223 117 L CB -2.262 39.036 42.059 -1.269 0.000 1.940 117 L HN 0.756 nan 8.230 nan 0.000 0.675 118 K N 0.055 120.273 120.400 -0.304 0.000 2.097 118 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 118 K C 1.416 177.968 176.600 -0.080 0.000 1.049 118 K CA 2.066 58.234 56.287 -0.200 0.000 0.933 118 K CB -1.062 31.288 32.500 -0.250 0.000 0.717 118 K HN 0.722 nan 8.250 nan 0.000 0.442 119 H N -1.890 117.206 119.070 0.042 0.000 2.518 119 H HA -0.078 4.478 4.556 -0.000 0.000 0.289 119 H C 1.714 177.192 175.328 0.251 0.000 1.051 119 H CA 1.115 57.240 56.048 0.128 0.000 1.280 119 H CB 0.018 29.849 29.762 0.115 0.000 1.380 119 H HN 0.654 nan 8.280 nan 0.000 0.566 120 W N 0.849 122.166 121.300 0.028 0.000 2.425 120 W HA -0.092 4.568 4.660 -0.000 0.000 0.277 120 W C 1.416 177.950 176.519 0.024 0.000 1.231 120 W CA 0.433 57.779 57.345 0.002 0.000 1.248 120 W CB -0.352 29.073 29.460 -0.059 0.000 1.117 120 W HN 0.198 nan 8.180 nan 0.000 0.568 121 D N -1.863 118.685 120.400 0.247 0.000 2.348 121 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 121 D C 1.726 178.109 176.300 0.138 0.000 0.970 121 D CA 1.126 55.214 54.000 0.147 0.000 0.889 121 D CB -0.445 40.403 40.800 0.081 0.000 0.912 121 D HN 0.232 nan 8.370 nan 0.000 0.524 122 H N 0.886 120.007 119.070 0.087 0.000 2.390 122 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 122 H C 2.025 177.380 175.328 0.045 0.000 1.106 122 H CA 1.172 57.258 56.048 0.063 0.000 1.297 122 H CB -0.457 29.344 29.762 0.065 0.000 1.375 122 H HN 0.162 nan 8.280 nan 0.000 0.509 123 L N 0.232 121.396 121.223 -0.100 0.000 2.127 123 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 123 L C 2.260 179.058 176.870 -0.121 0.000 1.089 123 L CA 1.945 56.692 54.840 -0.155 0.000 0.757 123 L CB -0.579 41.453 42.059 -0.045 0.000 0.899 123 L HN 0.624 nan 8.230 nan 0.000 0.434 124 T N -4.744 109.778 114.554 -0.053 0.000 3.113 124 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 124 T C 1.476 176.152 174.700 -0.039 0.000 1.143 124 T CA 0.962 63.045 62.100 -0.028 0.000 1.090 124 T CB 0.064 68.936 68.868 0.007 0.000 0.922 124 T HN 0.348 nan 8.240 nan 0.000 0.521 125 Q N 0.544 120.292 119.800 -0.086 0.000 2.319 125 Q HA 0.316 4.656 4.340 -0.000 0.000 0.202 125 Q C 1.042 176.990 176.000 -0.086 0.000 0.896 125 Q CA 0.295 56.065 55.803 -0.056 0.000 0.942 125 Q CB 0.325 29.070 28.738 0.012 0.000 1.083 125 Q HN 0.864 nan 8.270 nan 0.000 0.510 126 V N -1.159 118.669 119.914 -0.143 0.000 2.555 126 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 126 V C 0.941 177.012 176.094 -0.040 0.000 1.044 126 V CA -0.309 61.931 62.300 -0.099 0.000 1.026 126 V CB 1.511 33.267 31.823 -0.111 0.000 0.981 126 V HN 0.019 nan 8.190 nan 0.000 0.480 127 K N 2.383 122.774 120.400 -0.015 0.000 2.186 127 K HA 0.152 4.471 4.320 -0.000 0.000 0.202 127 K C 0.886 177.479 176.600 -0.010 0.000 1.052 127 K CA 0.841 57.125 56.287 -0.006 0.000 0.965 127 K CB -0.328 32.175 32.500 0.004 0.000 0.746 127 K HN 0.879 nan 8.250 nan 0.000 0.457 128 K N 1.311 121.706 120.400 -0.008 0.000 2.258 128 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 128 K C -2.674 173.912 176.600 -0.024 0.000 1.007 128 K CA -1.946 54.332 56.287 -0.016 0.000 0.941 128 K CB 0.386 32.882 32.500 -0.008 0.000 0.966 128 K HN -0.007 nan 8.250 nan 0.000 0.480 129 P HA 0.046 nan 4.420 nan 0.000 0.271 129 P C -1.113 176.159 177.300 -0.046 0.000 1.218 129 P CA -0.296 62.780 63.100 -0.040 0.000 0.780 129 P CB 0.697 32.368 31.700 -0.049 0.000 0.901 130 V N 4.403 124.292 119.914 -0.042 0.000 2.531 130 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 130 V C 0.099 176.162 176.094 -0.052 0.000 1.034 130 V CA -0.455 61.822 62.300 -0.039 0.000 0.865 130 V CB 1.588 33.401 31.823 -0.017 0.000 0.995 130 V HN 0.377 nan 8.190 nan 0.000 0.424 131 I N 3.840 124.365 120.570 -0.076 0.000 2.362 131 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 131 I C 0.547 176.623 176.117 -0.068 0.000 0.994 131 I CA -0.544 60.683 61.300 -0.122 0.000 1.158 131 I CB 1.780 39.638 38.000 -0.235 0.000 1.315 131 I HN 0.699 nan 8.210 nan 0.000 0.451 132 A N 5.442 128.234 122.820 -0.048 0.000 2.320 132 A HA 0.725 5.045 4.320 -0.000 0.000 0.287 132 A C 0.201 177.748 177.584 -0.062 0.000 1.181 132 A CA -0.389 51.632 52.037 -0.028 0.000 0.831 132 A CB 0.448 19.388 19.000 -0.100 0.000 1.102 132 A HN 0.810 nan 8.150 nan 0.000 0.513 133 A N 3.381 126.201 122.820 -0.001 0.000 2.412 133 A HA 0.551 4.871 4.320 -0.000 0.000 0.334 133 A C -0.386 177.180 177.584 -0.030 0.000 1.419 133 A CA -0.360 51.696 52.037 0.031 0.000 0.930 133 A CB 0.052 19.098 19.000 0.078 0.000 1.149 133 A HN 0.828 nan 8.150 nan 0.000 0.515 134 V N 4.304 124.132 119.914 -0.145 0.000 2.348 134 V HA 0.223 4.343 4.120 -0.000 0.000 0.270 134 V C -0.126 175.899 176.094 -0.114 0.000 1.037 134 V CA -0.626 61.501 62.300 -0.288 0.000 0.872 134 V CB 0.699 32.250 31.823 -0.454 0.000 1.002 134 V HN 0.812 nan 8.190 nan 0.000 0.464 135 N N 3.300 121.973 118.700 -0.045 0.000 2.405 135 N HA 0.639 5.379 4.740 -0.000 0.000 0.299 135 N C 0.625 176.055 175.510 -0.134 0.000 1.075 135 N CA 0.973 53.982 53.050 -0.069 0.000 0.884 135 N CB 2.077 40.547 38.487 -0.029 0.000 1.194 135 N HN 0.884 nan 8.380 nan 0.000 0.491 136 G N 1.447 110.119 108.800 -0.212 0.000 2.596 136 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 136 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 136 G C -0.698 173.955 174.900 -0.412 0.000 1.240 136 G CA 0.111 44.988 45.100 -0.372 0.000 0.985 136 G HN 0.529 nan 8.290 nan 0.000 0.555 137 Y N 1.508 121.602 120.300 -0.345 0.000 2.496 137 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 137 Y C 1.066 176.676 175.900 -0.483 0.000 1.080 137 Y CA 0.085 57.792 58.100 -0.655 0.000 1.355 137 Y CB 0.919 38.903 38.460 -0.793 0.000 1.193 137 Y HN 1.001 nan 8.280 nan 0.000 0.523 138 A N 5.666 128.277 122.820 -0.349 0.000 2.709 138 A HA 0.637 4.957 4.320 -0.000 0.000 0.332 138 A C -1.448 176.268 177.584 0.220 0.000 1.241 138 A CA -0.450 51.531 52.037 -0.093 0.000 0.782 138 A CB -0.338 18.460 19.000 -0.336 0.000 1.109 138 A HN 0.421 nan 8.150 nan 0.000 0.472 139 F N 1.093 121.095 119.950 0.088 0.000 2.469 139 F HA 0.659 5.186 4.527 -0.000 0.000 0.332 139 F C 1.252 177.111 175.800 0.100 0.000 1.103 139 F CA -0.248 57.798 58.000 0.076 0.000 0.979 139 F CB 1.376 40.385 39.000 0.015 0.000 1.137 139 F HN 0.899 nan 8.300 nan 0.000 0.463 140 G N 2.615 111.581 108.800 0.276 0.000 2.646 140 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.324 140 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.324 140 G C 1.389 176.437 174.900 0.247 0.000 1.195 140 G CA 0.565 45.787 45.100 0.203 0.000 0.976 140 G HN 1.180 nan 8.290 nan 0.000 0.546 141 G N 0.629 109.602 108.800 0.288 0.000 2.448 141 G HA2 0.245 4.205 3.960 -0.000 0.000 0.219 141 G HA3 0.245 4.205 3.960 -0.000 0.000 0.219 141 G C 1.805 176.881 174.900 0.294 0.000 1.127 141 G CA 1.878 47.239 45.100 0.435 0.000 0.766 141 G HN 1.657 nan 8.290 nan 0.000 0.552 142 G N 0.013 108.950 108.800 0.229 0.000 2.402 142 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 142 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 142 G C 1.958 177.072 174.900 0.357 0.000 1.162 142 G CA 1.324 46.566 45.100 0.237 0.000 0.777 142 G HN 0.499 nan 8.290 nan 0.000 0.539 143 C N 0.354 119.840 119.300 0.311 0.000 2.450 143 C HA 0.124 4.584 4.460 -0.000 0.000 0.279 143 C C 2.690 177.840 174.990 0.268 0.000 1.335 143 C CA 1.313 60.525 59.018 0.322 0.000 1.749 143 C CB -0.827 27.125 27.740 0.353 0.000 1.963 143 C HN 0.587 nan 8.230 nan 0.000 0.501 144 E N 0.087 120.439 120.200 0.252 0.000 2.072 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 144 E C 1.959 178.687 176.600 0.213 0.000 0.985 144 E CA 1.226 57.757 56.400 0.219 0.000 0.801 144 E CB -0.265 29.589 29.700 0.257 0.000 0.750 144 E HN 0.566 nan 8.360 nan 0.000 0.452 145 L N 0.878 122.241 121.223 0.233 0.000 2.012 145 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 145 L C 2.196 179.197 176.870 0.219 0.000 1.073 145 L CA 2.020 56.964 54.840 0.173 0.000 0.748 145 L CB -0.569 41.528 42.059 0.065 0.000 0.891 145 L HN 0.062 nan 8.230 nan 0.000 0.431 146 A N -1.231 121.764 122.820 0.291 0.000 1.972 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 146 A C 2.261 179.892 177.584 0.078 0.000 1.169 146 A CA 1.934 54.050 52.037 0.132 0.000 0.635 146 A CB -0.546 18.413 19.000 -0.069 0.000 0.810 146 A HN 0.519 nan 8.150 nan 0.000 0.446 147 M N -1.417 118.238 119.600 0.092 0.000 2.394 147 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 147 M C 2.046 178.351 176.300 0.009 0.000 1.073 147 M CA 0.940 56.258 55.300 0.031 0.000 1.111 147 M CB -0.236 32.380 32.600 0.026 0.000 1.401 147 M HN 0.419 nan 8.290 nan 0.000 0.448 148 M N -0.826 118.800 119.600 0.043 0.000 2.419 148 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 148 M C 0.817 177.127 176.300 0.015 0.000 1.082 148 M CA 0.262 55.578 55.300 0.027 0.000 1.119 148 M CB -0.157 32.476 32.600 0.054 0.000 1.398 148 M HN 0.254 nan 8.290 nan 0.000 0.453 149 C N 1.244 120.559 119.300 0.026 0.000 2.649 149 C HA -0.006 4.454 4.460 -0.000 0.000 0.377 149 C C 1.741 176.729 174.990 -0.002 0.000 1.321 149 C CA -0.822 58.204 59.018 0.012 0.000 2.368 149 C CB 0.283 28.036 27.740 0.022 0.000 2.597 149 C HN 0.521 nan 8.230 nan 0.000 0.678 150 D N 0.190 120.584 120.400 -0.009 0.000 2.162 150 D HA 0.094 4.734 4.640 -0.000 0.000 0.203 150 D C 0.228 176.524 176.300 -0.005 0.000 0.967 150 D CA 1.431 55.429 54.000 -0.002 0.000 0.840 150 D CB 0.256 41.050 40.800 -0.009 0.000 0.972 150 D HN 0.485 nan 8.370 nan 0.000 0.482 151 I N 0.932 121.484 120.570 -0.031 0.000 2.608 151 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 151 I C -0.653 175.445 176.117 -0.033 0.000 1.049 151 I CA -0.679 60.602 61.300 -0.031 0.000 1.063 151 I CB 2.964 40.912 38.000 -0.087 0.000 1.248 151 I HN -0.293 nan 8.210 nan 0.000 0.424 152 I N 5.415 126.000 120.570 0.026 0.000 2.389 152 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 152 I C -1.271 174.984 176.117 0.229 0.000 0.999 152 I CA -0.782 60.550 61.300 0.054 0.000 1.129 152 I CB 1.268 39.276 38.000 0.013 0.000 1.288 152 I HN 0.337 nan 8.210 nan 0.000 0.444 153 Y N 4.440 124.725 120.300 -0.026 0.000 2.331 153 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 153 Y C 0.383 176.283 175.900 0.001 0.000 0.992 153 Y CA -1.360 56.733 58.100 -0.012 0.000 1.121 153 Y CB 1.887 40.339 38.460 -0.012 0.000 1.184 153 Y HN 0.576 nan 8.280 nan 0.000 0.469 154 A N 2.308 125.206 122.820 0.130 0.000 2.340 154 A HA 0.786 5.106 4.320 -0.000 0.000 0.331 154 A C 0.307 177.920 177.584 0.048 0.000 1.140 154 A CA -0.287 51.823 52.037 0.121 0.000 0.801 154 A CB 0.688 19.831 19.000 0.238 0.000 1.234 154 A HN 0.841 nan 8.150 nan 0.000 0.469 155 G N -0.241 108.574 108.800 0.024 0.000 2.507 155 G HA2 0.407 4.367 3.960 -0.000 0.000 0.271 155 G HA3 0.407 4.367 3.960 -0.000 0.000 0.271 155 G C 0.368 175.266 174.900 -0.003 0.000 1.189 155 G CA -0.165 44.933 45.100 -0.003 0.000 0.859 155 G HN 0.860 nan 8.290 nan 0.000 0.542 156 E N -0.062 120.130 120.200 -0.014 0.000 2.171 156 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 156 E C 1.553 178.147 176.600 -0.009 0.000 0.997 156 E CA 1.066 57.460 56.400 -0.010 0.000 0.810 156 E CB 0.095 29.785 29.700 -0.016 0.000 0.738 156 E HN 0.410 nan 8.360 nan 0.000 0.467 157 K N -0.190 120.190 120.400 -0.032 0.000 2.437 157 K HA 0.260 4.580 4.320 -0.000 0.000 0.205 157 K C -0.126 176.421 176.600 -0.089 0.000 1.026 157 K CA -0.237 56.017 56.287 -0.054 0.000 1.153 157 K CB 1.182 33.635 32.500 -0.078 0.000 0.863 157 K HN -0.019 nan 8.250 nan 0.000 0.502 158 A N 1.557 124.337 122.820 -0.067 0.000 2.386 158 A HA 0.192 4.512 4.320 -0.000 0.000 0.248 158 A C -0.299 177.242 177.584 -0.071 0.000 1.082 158 A CA 0.109 52.064 52.037 -0.136 0.000 0.789 158 A CB 0.396 19.315 19.000 -0.135 0.000 1.025 158 A HN 0.263 nan 8.150 nan 0.000 0.490 159 Q N -0.048 119.654 119.800 -0.163 0.000 2.305 159 Q HA 0.538 4.878 4.340 -0.000 0.000 0.271 159 Q C -1.873 174.154 176.000 0.044 0.000 1.046 159 Q CA -0.157 55.704 55.803 0.096 0.000 0.798 159 Q CB 2.267 31.181 28.738 0.294 0.000 1.286 159 Q HN 0.654 nan 8.270 nan 0.000 0.435 160 F N 1.134 121.261 119.950 0.295 0.000 2.443 160 F HA 0.834 5.360 4.527 -0.000 0.000 0.335 160 F C 0.192 176.151 175.800 0.265 0.000 1.104 160 F CA -0.550 57.621 58.000 0.286 0.000 1.013 160 F CB 1.933 41.013 39.000 0.133 0.000 1.136 160 F HN 0.562 nan 8.300 nan 0.000 0.470 161 A N 2.182 125.243 122.820 0.402 0.000 2.604 161 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 161 A C -1.533 176.090 177.584 0.065 0.000 1.067 161 A CA -0.799 51.262 52.037 0.041 0.000 0.683 161 A CB 1.806 20.458 19.000 -0.580 0.000 1.281 161 A HN 0.503 nan 8.150 nan 0.000 0.407 162 Q N 1.560 121.360 119.800 -0.001 0.000 2.788 162 Q HA 0.286 4.626 4.340 -0.000 0.000 0.261 162 Q C -2.285 173.693 176.000 -0.038 0.000 1.029 162 Q CA -1.538 54.276 55.803 0.019 0.000 0.848 162 Q CB 1.576 30.338 28.738 0.039 0.000 1.185 162 Q HN 0.587 nan 8.270 nan 0.000 0.482 163 P HA 0.061 nan 4.420 nan 0.000 0.257 163 P C 0.390 177.668 177.300 -0.037 0.000 1.281 163 P CA 0.166 63.206 63.100 -0.100 0.000 0.826 163 P CB 0.709 32.294 31.700 -0.192 0.000 1.237 164 E N 0.443 120.642 120.200 -0.002 0.000 2.136 164 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 164 E C 1.737 178.339 176.600 0.004 0.000 1.019 164 E CA 1.083 57.491 56.400 0.014 0.000 0.819 164 E CB -1.086 28.630 29.700 0.026 0.000 0.739 164 E HN 0.189 nan 8.360 nan 0.000 0.458 165 I N 0.305 120.871 120.570 -0.005 0.000 2.315 165 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 165 I C 1.493 177.604 176.117 -0.010 0.000 1.125 165 I CA 1.358 62.654 61.300 -0.007 0.000 1.392 165 I CB -0.004 37.989 38.000 -0.011 0.000 1.065 165 I HN 0.094 nan 8.210 nan 0.000 0.424 166 L N 0.531 121.744 121.223 -0.017 0.000 2.610 166 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 166 L C 1.543 178.408 176.870 -0.008 0.000 1.149 166 L CA 0.466 55.296 54.840 -0.017 0.000 0.872 166 L CB -0.541 41.500 42.059 -0.031 0.000 0.992 166 L HN 0.362 nan 8.230 nan 0.000 0.447 167 I N -4.337 116.233 120.570 -0.000 0.000 3.833 167 I HA 0.501 4.671 4.170 -0.000 0.000 0.328 167 I C 0.985 177.107 176.117 0.009 0.000 1.554 167 I CA -0.054 61.250 61.300 0.007 0.000 1.116 167 I CB 0.306 38.316 38.000 0.015 0.000 1.182 167 I HN 0.074 nan 8.210 nan 0.000 0.459 168 G N 1.774 110.577 108.800 0.005 0.000 2.160 168 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 168 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 168 G C 0.054 174.961 174.900 0.011 0.000 1.008 168 G CA 0.592 45.696 45.100 0.005 0.000 0.724 168 G HN 0.597 nan 8.290 nan 0.000 0.514 169 T N -0.578 113.985 114.554 0.015 0.000 2.858 169 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 169 T C 0.528 175.239 174.700 0.017 0.000 1.052 169 T CA -0.344 61.769 62.100 0.022 0.000 1.009 169 T CB 2.444 71.332 68.868 0.033 0.000 1.241 169 T HN 1.099 nan 8.240 nan 0.000 0.542 170 I N -1.662 118.920 120.570 0.019 0.000 2.947 170 I HA 0.738 4.907 4.170 -0.000 0.000 0.314 170 I C -3.017 173.109 176.117 0.014 0.000 1.028 170 I CA -3.275 58.034 61.300 0.015 0.000 1.077 170 I CB 1.552 39.559 38.000 0.013 0.000 1.274 170 I HN 0.278 nan 8.210 nan 0.000 0.485 171 P HA 0.246 nan 4.420 nan 0.000 0.271 171 P C 0.077 177.368 177.300 -0.014 0.000 1.220 171 P CA -0.089 63.018 63.100 0.012 0.000 0.768 171 P CB 0.945 32.662 31.700 0.028 0.000 0.848 172 G N 1.581 110.347 108.800 -0.057 0.000 4.100 172 G HA2 0.408 4.368 3.960 -0.000 0.000 0.294 172 G HA3 0.408 4.368 3.960 -0.000 0.000 0.294 172 G C 0.329 175.127 174.900 -0.169 0.000 1.040 172 G CA -0.073 44.969 45.100 -0.097 0.000 0.829 172 G HN 0.581 nan 8.290 nan 0.000 0.505 173 A N -0.252 122.496 122.820 -0.120 0.000 2.795 173 A HA 0.608 4.928 4.320 -0.000 0.000 0.282 173 A C 1.301 178.900 177.584 0.025 0.000 0.964 173 A CA 0.500 52.488 52.037 -0.081 0.000 1.045 173 A CB -0.333 18.620 19.000 -0.079 0.000 1.174 173 A HN 1.486 nan 8.150 nan 0.000 0.493 174 G N -1.271 107.528 108.800 -0.001 0.000 2.157 174 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.239 174 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.239 174 G C 1.185 176.091 174.900 0.009 0.000 0.982 174 G CA 0.433 45.533 45.100 0.001 0.000 0.650 174 G HN 1.459 nan 8.290 nan 0.000 0.527 175 G N 0.066 108.882 108.800 0.026 0.000 2.484 175 G HA2 0.177 4.137 3.960 -0.000 0.000 0.218 175 G HA3 0.177 4.137 3.960 -0.000 0.000 0.218 175 G C 1.693 176.605 174.900 0.019 0.000 1.130 175 G CA 2.209 47.333 45.100 0.040 0.000 0.784 175 G HN 1.384 nan 8.290 nan 0.000 0.543 176 T N -3.160 111.397 114.554 0.006 0.000 3.057 176 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 176 T C 2.034 176.727 174.700 -0.011 0.000 1.094 176 T CA 0.583 62.683 62.100 0.000 0.000 1.088 176 T CB 0.224 69.093 68.868 0.001 0.000 0.934 176 T HN 0.133 nan 8.240 nan 0.000 0.497 177 Q N 0.992 120.778 119.800 -0.022 0.000 2.387 177 Q HA 0.310 4.650 4.340 -0.000 0.000 0.208 177 Q C 2.496 178.448 176.000 -0.080 0.000 0.935 177 Q CA 0.608 56.387 55.803 -0.040 0.000 0.891 177 Q CB -0.004 28.711 28.738 -0.038 0.000 1.007 177 Q HN 0.509 nan 8.270 nan 0.000 0.548 178 R N 0.434 120.876 120.500 -0.097 0.000 2.062 178 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 178 R C 2.352 178.584 176.300 -0.114 0.000 1.125 178 R CA 0.595 56.598 56.100 -0.161 0.000 0.966 178 R CB -0.423 29.788 30.300 -0.147 0.000 0.861 178 R HN 0.062 nan 8.270 nan 0.000 0.433 179 L N 1.104 122.292 121.223 -0.058 0.000 1.978 179 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 179 L C 1.972 178.819 176.870 -0.038 0.000 1.075 179 L CA 2.118 56.934 54.840 -0.039 0.000 0.767 179 L CB -0.900 41.155 42.059 -0.005 0.000 0.890 179 L HN 0.135 nan 8.230 nan 0.000 0.434 180 T N -0.383 114.155 114.554 -0.027 0.000 2.665 180 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 180 T C 1.972 176.666 174.700 -0.010 0.000 1.035 180 T CA 2.021 64.113 62.100 -0.014 0.000 1.151 180 T CB -0.335 68.529 68.868 -0.007 0.000 0.862 180 T HN 0.363 nan 8.240 nan 0.000 0.438 181 R N 0.638 121.122 120.500 -0.027 0.000 2.120 181 R HA 0.080 4.420 4.340 -0.000 0.000 0.234 181 R C 2.706 179.025 176.300 0.031 0.000 1.123 181 R CA 1.122 57.228 56.100 0.009 0.000 0.975 181 R CB -0.305 29.959 30.300 -0.060 0.000 0.866 181 R HN 0.389 nan 8.270 nan 0.000 0.446 182 A N -0.070 122.736 122.820 -0.022 0.000 1.903 182 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 182 A C 2.045 179.623 177.584 -0.010 0.000 1.185 182 A CA 0.883 52.913 52.037 -0.012 0.000 0.628 182 A CB 0.162 19.128 19.000 -0.057 0.000 0.830 182 A HN 0.129 nan 8.150 nan 0.000 0.446 183 V N -1.604 118.298 119.914 -0.020 0.000 3.523 183 V HA 0.433 4.553 4.120 -0.000 0.000 0.255 183 V C 1.059 177.148 176.094 -0.009 0.000 1.226 183 V CA 1.010 63.296 62.300 -0.023 0.000 1.092 183 V CB -0.159 31.643 31.823 -0.034 0.000 0.817 183 V HN 1.180 nan 8.190 nan 0.000 0.458 184 G N 0.282 109.082 108.800 -0.000 0.000 2.663 184 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 184 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 184 G C 0.247 175.149 174.900 0.003 0.000 1.246 184 G CA 0.174 45.277 45.100 0.004 0.000 0.795 184 G HN 0.163 nan 8.290 nan 0.000 0.627 185 K N 0.028 120.431 120.400 0.005 0.000 2.001 185 K HA -0.119 4.201 4.320 -0.000 0.000 0.214 185 K C 2.830 179.432 176.600 0.002 0.000 1.050 185 K CA 2.489 58.779 56.287 0.004 0.000 0.934 185 K CB -0.413 32.090 32.500 0.005 0.000 0.718 185 K HN 0.597 nan 8.250 nan 0.000 0.443 186 S N 0.369 116.070 115.700 0.001 0.000 2.359 186 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 186 S C 1.865 176.465 174.600 0.000 0.000 1.035 186 S CA 1.459 59.659 58.200 0.001 0.000 1.018 186 S CB -0.298 62.902 63.200 0.001 0.000 0.876 186 S HN 0.359 nan 8.310 nan 0.000 0.448 187 L N 1.475 122.698 121.223 -0.001 0.000 2.095 187 L HA 0.285 4.625 4.340 -0.000 0.000 0.204 187 L C 2.467 179.337 176.870 0.000 0.000 1.080 187 L CA 1.839 56.679 54.840 -0.000 0.000 0.759 187 L CB -1.340 40.717 42.059 -0.003 0.000 0.914 187 L HN 0.301 nan 8.230 nan 0.000 0.439 188 A N -0.394 122.425 122.820 -0.001 0.000 1.873 188 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 188 A C 2.241 179.826 177.584 0.001 0.000 1.193 188 A CA 2.407 54.444 52.037 0.000 0.000 0.629 188 A CB -0.630 18.369 19.000 -0.002 0.000 0.826 188 A HN 0.460 nan 8.150 nan 0.000 0.447 189 M N -0.899 118.702 119.600 0.001 0.000 2.108 189 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 189 M C 2.100 178.400 176.300 -0.001 0.000 1.066 189 M CA 2.059 57.359 55.300 -0.000 0.000 1.107 189 M CB -1.307 31.294 32.600 0.000 0.000 1.356 189 M HN 0.724 nan 8.290 nan 0.000 0.406 190 E N 0.184 120.384 120.200 -0.001 0.000 2.031 190 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 190 E C 2.066 178.664 176.600 -0.004 0.000 0.994 190 E CA 1.370 57.769 56.400 -0.002 0.000 0.800 190 E CB 0.006 29.706 29.700 -0.000 0.000 0.752 190 E HN 0.439 nan 8.360 nan 0.000 0.447 191 M N 0.002 119.601 119.600 -0.001 0.000 2.117 191 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 191 M C 2.288 178.582 176.300 -0.010 0.000 1.065 191 M CA 1.137 56.435 55.300 -0.004 0.000 1.114 191 M CB 0.022 32.628 32.600 0.011 0.000 1.361 191 M HN 0.100 nan 8.290 nan 0.000 0.408 192 V N 0.326 120.238 119.914 -0.004 0.000 2.488 192 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 192 V C 2.122 178.211 176.094 -0.009 0.000 1.046 192 V CA 1.285 63.583 62.300 -0.004 0.000 1.053 192 V CB -0.528 31.297 31.823 0.003 0.000 0.679 192 V HN 0.461 nan 8.190 nan 0.000 0.458 193 L N 0.530 121.748 121.223 -0.008 0.000 2.341 193 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 193 L C 2.430 179.292 176.870 -0.014 0.000 1.115 193 L CA 1.635 56.469 54.840 -0.009 0.000 0.820 193 L CB -0.651 41.404 42.059 -0.006 0.000 0.944 193 L HN 0.576 nan 8.230 nan 0.000 0.452 194 T N -5.260 109.283 114.554 -0.018 0.000 3.000 194 T HA 0.244 4.593 4.350 -0.000 0.000 0.248 194 T C 1.547 176.224 174.700 -0.039 0.000 1.034 194 T CA 0.588 62.673 62.100 -0.023 0.000 1.060 194 T CB 0.767 69.623 68.868 -0.020 0.000 0.983 194 T HN 0.314 nan 8.240 nan 0.000 0.482 195 G N 1.686 110.457 108.800 -0.050 0.000 2.179 195 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 195 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 195 G C -0.355 174.471 174.900 -0.122 0.000 0.977 195 G CA 0.063 45.110 45.100 -0.088 0.000 0.641 195 G HN 0.596 nan 8.290 nan 0.000 0.533 196 D N 0.737 121.091 120.400 -0.077 0.000 2.399 196 D HA 0.428 5.068 4.640 -0.000 0.000 0.241 196 D C 1.321 177.580 176.300 -0.068 0.000 1.133 196 D CA 0.124 54.085 54.000 -0.065 0.000 0.890 196 D CB 0.483 41.268 40.800 -0.025 0.000 1.201 196 D HN 0.765 nan 8.370 nan 0.000 0.432 197 R N 1.166 121.636 120.500 -0.051 0.000 2.573 197 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 197 R C 0.004 176.363 176.300 0.097 0.000 1.009 197 R CA -0.829 55.276 56.100 0.009 0.000 1.059 197 R CB 0.917 31.243 30.300 0.043 0.000 1.112 197 R HN 0.511 nan 8.270 nan 0.000 0.517 198 I N -2.036 118.638 120.570 0.174 0.000 2.892 198 I HA 0.513 4.683 4.170 -0.000 0.000 0.306 198 I C -0.214 176.039 176.117 0.225 0.000 1.078 198 I CA -1.154 60.244 61.300 0.163 0.000 1.032 198 I CB 2.493 40.567 38.000 0.123 0.000 1.229 198 I HN 0.846 nan 8.210 nan 0.000 0.435 199 S N 2.793 118.591 115.700 0.164 0.000 2.669 199 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 199 S C 1.175 175.888 174.600 0.188 0.000 1.225 199 S CA -0.182 58.114 58.200 0.161 0.000 0.991 199 S CB 1.533 64.790 63.200 0.095 0.000 0.987 199 S HN 1.019 nan 8.310 nan 0.000 0.552 200 A N 0.544 123.470 122.820 0.177 0.000 1.940 200 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 200 A C 2.198 179.821 177.584 0.065 0.000 1.176 200 A CA 1.849 53.985 52.037 0.165 0.000 0.631 200 A CB -1.167 17.904 19.000 0.119 0.000 0.814 200 A HN 0.815 nan 8.150 nan 0.000 0.446 201 Q N 0.156 119.984 119.800 0.047 0.000 2.046 201 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 201 Q C 1.685 177.690 176.000 0.008 0.000 0.975 201 Q CA 1.636 57.449 55.803 0.017 0.000 0.836 201 Q CB -0.299 28.449 28.738 0.016 0.000 0.896 201 Q HN 0.619 nan 8.270 nan 0.000 0.428 202 D N 0.261 120.675 120.400 0.023 0.000 2.116 202 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 202 D C 1.719 178.006 176.300 -0.022 0.000 0.998 202 D CA 1.674 55.681 54.000 0.011 0.000 0.836 202 D CB -0.326 40.494 40.800 0.034 0.000 0.951 202 D HN 0.304 nan 8.370 nan 0.000 0.449 203 A N 0.640 123.436 122.820 -0.040 0.000 1.933 203 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 203 A C 2.089 179.589 177.584 -0.139 0.000 1.175 203 A CA 2.046 53.990 52.037 -0.156 0.000 0.628 203 A CB -0.391 18.396 19.000 -0.355 0.000 0.814 203 A HN 0.171 nan 8.150 nan 0.000 0.444 204 K N -0.113 120.238 120.400 -0.082 0.000 2.057 204 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 204 K C 2.202 178.772 176.600 -0.049 0.000 1.050 204 K CA 1.900 58.149 56.287 -0.064 0.000 0.935 204 K CB -0.364 32.109 32.500 -0.044 0.000 0.715 204 K HN 0.548 nan 8.250 nan 0.000 0.439 205 Q N -0.509 119.269 119.800 -0.037 0.000 2.061 205 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 205 Q C 1.832 177.814 176.000 -0.030 0.000 0.984 205 Q CA 1.862 57.649 55.803 -0.027 0.000 0.846 205 Q CB -0.300 28.427 28.738 -0.017 0.000 0.902 205 Q HN 0.475 nan 8.270 nan 0.000 0.421 206 A N -0.572 122.224 122.820 -0.041 0.000 2.119 206 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 206 A C 1.495 179.052 177.584 -0.045 0.000 1.153 206 A CA 1.183 53.195 52.037 -0.041 0.000 0.692 206 A CB -0.501 18.469 19.000 -0.050 0.000 0.799 206 A HN 0.666 nan 8.150 nan 0.000 0.458 207 G N -1.940 106.827 108.800 -0.056 0.000 2.132 207 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 207 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 207 G C 0.652 175.510 174.900 -0.070 0.000 0.989 207 G CA 0.514 45.586 45.100 -0.046 0.000 0.676 207 G HN 0.813 nan 8.290 nan 0.000 0.522 208 L N 0.352 121.497 121.223 -0.130 0.000 2.156 208 L HA 0.492 4.832 4.340 -0.000 0.000 0.208 208 L C 1.469 178.221 176.870 -0.196 0.000 1.095 208 L CA 2.043 56.766 54.840 -0.194 0.000 0.770 208 L CB 0.254 42.115 42.059 -0.330 0.000 0.914 208 L HN 0.941 nan 8.230 nan 0.000 0.439 209 V N -3.344 116.465 119.914 -0.175 0.000 2.823 209 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 209 V C 0.641 176.714 176.094 -0.035 0.000 1.072 209 V CA 0.121 62.363 62.300 -0.097 0.000 0.937 209 V CB 1.513 33.270 31.823 -0.111 0.000 1.013 209 V HN 0.188 nan 8.190 nan 0.000 0.430 210 S N 1.241 116.960 115.700 0.031 0.000 2.535 210 S HA 0.294 4.764 4.470 -0.000 0.000 0.214 210 S C 0.527 175.110 174.600 -0.028 0.000 0.980 210 S CA 0.284 58.503 58.200 0.031 0.000 0.907 210 S CB 0.024 63.276 63.200 0.087 0.000 0.790 210 S HN 1.116 nan 8.310 nan 0.000 0.510 211 K N 0.623 120.961 120.400 -0.104 0.000 2.546 211 K HA 0.655 4.975 4.320 -0.000 0.000 0.264 211 K C -2.091 174.368 176.600 -0.235 0.000 0.937 211 K CA -0.805 55.309 56.287 -0.288 0.000 0.833 211 K CB 1.468 33.523 32.500 -0.742 0.000 1.378 211 K HN 0.382 nan 8.250 nan 0.000 0.432 212 I N 2.601 123.062 120.570 -0.180 0.000 2.404 212 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 212 I C -0.331 175.709 176.117 -0.129 0.000 0.992 212 I CA -0.804 60.429 61.300 -0.112 0.000 1.149 212 I CB 1.718 39.683 38.000 -0.058 0.000 1.315 212 I HN 0.674 nan 8.210 nan 0.000 0.446 213 C N 5.676 124.919 119.300 -0.095 0.000 2.779 213 C HA 0.540 5.000 4.460 -0.000 0.000 0.314 213 C C -2.438 172.529 174.990 -0.039 0.000 1.231 213 C CA -1.606 57.366 59.018 -0.077 0.000 1.652 213 C CB 1.714 29.413 27.740 -0.070 0.000 2.198 213 C HN 0.431 nan 8.230 nan 0.000 0.483 214 P HA 0.078 nan 4.420 nan 0.000 0.268 214 P C 0.776 178.068 177.300 -0.014 0.000 1.208 214 P CA 0.127 63.215 63.100 -0.020 0.000 0.777 214 P CB 0.400 32.090 31.700 -0.016 0.000 0.875 215 V N 1.829 121.733 119.914 -0.017 0.000 2.332 215 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 215 V C 1.824 177.913 176.094 -0.008 0.000 1.055 215 V CA 2.027 64.316 62.300 -0.017 0.000 1.038 215 V CB -1.189 30.618 31.823 -0.027 0.000 0.651 215 V HN 0.591 nan 8.190 nan 0.000 0.450 216 E N 0.100 120.296 120.200 -0.006 0.000 2.358 216 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 216 E C 1.767 178.371 176.600 0.006 0.000 1.010 216 E CA 1.202 57.601 56.400 -0.001 0.000 0.856 216 E CB -0.016 29.682 29.700 -0.003 0.000 0.795 216 E HN 0.793 nan 8.360 nan 0.000 0.504 217 T N -2.237 112.321 114.554 0.008 0.000 3.145 217 T HA 0.172 4.522 4.350 -0.000 0.000 0.281 217 T C 1.295 176.013 174.700 0.030 0.000 1.003 217 T CA -0.398 61.712 62.100 0.016 0.000 0.901 217 T CB -0.002 68.872 68.868 0.010 0.000 1.112 217 T HN 0.019 nan 8.240 nan 0.000 0.535 218 L N 1.845 123.088 121.223 0.033 0.000 2.012 218 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 218 L C 2.300 179.228 176.870 0.097 0.000 1.073 218 L CA 1.749 56.626 54.840 0.062 0.000 0.748 218 L CB -0.739 41.350 42.059 0.050 0.000 0.891 218 L HN 0.200 nan 8.230 nan 0.000 0.431 219 V N 0.208 120.161 119.914 0.066 0.000 2.358 219 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 219 V C 3.063 179.189 176.094 0.053 0.000 1.047 219 V CA 2.060 64.396 62.300 0.060 0.000 1.035 219 V CB -1.457 30.392 31.823 0.043 0.000 0.658 219 V HN 0.680 nan 8.190 nan 0.000 0.452 220 E N 0.099 120.327 120.200 0.046 0.000 2.051 220 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 220 E C 2.098 178.734 176.600 0.061 0.000 0.991 220 E CA 1.703 58.127 56.400 0.040 0.000 0.799 220 E CB -0.854 28.864 29.700 0.030 0.000 0.748 220 E HN 0.662 nan 8.360 nan 0.000 0.449 221 E N -0.363 119.891 120.200 0.090 0.000 2.085 221 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 221 E C 2.497 179.247 176.600 0.251 0.000 0.994 221 E CA 1.106 57.594 56.400 0.147 0.000 0.801 221 E CB -0.670 29.103 29.700 0.121 0.000 0.743 221 E HN 0.799 nan 8.360 nan 0.000 0.453 222 A N 0.420 123.375 122.820 0.226 0.000 1.873 222 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 222 A C 2.312 179.861 177.584 -0.059 0.000 1.186 222 A CA 1.566 53.615 52.037 0.019 0.000 0.616 222 A CB -0.612 18.378 19.000 -0.016 0.000 0.823 222 A HN 0.434 nan 8.150 nan 0.000 0.442 223 I N -0.345 120.218 120.570 -0.012 0.000 2.248 223 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 223 I C 2.740 178.846 176.117 -0.019 0.000 1.107 223 I CA 1.709 62.992 61.300 -0.028 0.000 1.373 223 I CB -0.317 37.675 38.000 -0.013 0.000 1.055 223 I HN 0.452 nan 8.210 nan 0.000 0.418 224 Q N -0.822 118.989 119.800 0.019 0.000 2.230 224 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 224 Q C 2.471 178.487 176.000 0.027 0.000 0.963 224 Q CA 1.487 57.308 55.803 0.029 0.000 0.866 224 Q CB -0.228 28.542 28.738 0.052 0.000 0.931 224 Q HN 0.659 nan 8.270 nan 0.000 0.452 225 C N 0.104 119.415 119.300 0.019 0.000 2.466 225 C HA 0.025 4.485 4.460 -0.000 0.000 0.278 225 C C 2.797 177.747 174.990 -0.066 0.000 1.288 225 C CA 0.941 59.947 59.018 -0.020 0.000 1.722 225 C CB -0.891 26.773 27.740 -0.128 0.000 2.017 225 C HN 0.584 nan 8.230 nan 0.000 0.488 226 A N -0.007 122.754 122.820 -0.098 0.000 1.908 226 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 226 A C 2.112 179.661 177.584 -0.059 0.000 1.181 226 A CA 2.093 54.075 52.037 -0.091 0.000 0.627 226 A CB -0.902 18.034 19.000 -0.107 0.000 0.818 226 A HN 0.792 nan 8.150 nan 0.000 0.445 227 E N -0.408 119.768 120.200 -0.040 0.000 2.038 227 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 227 E C 2.343 178.938 176.600 -0.008 0.000 1.000 227 E CA 1.831 58.217 56.400 -0.022 0.000 0.803 227 E CB -0.010 29.684 29.700 -0.009 0.000 0.750 227 E HN 0.448 nan 8.360 nan 0.000 0.448 228 K N 0.059 120.458 120.400 -0.001 0.000 2.057 228 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 228 K C 2.110 178.711 176.600 0.002 0.000 1.049 228 K CA 1.340 57.634 56.287 0.011 0.000 0.931 228 K CB -0.667 31.845 32.500 0.020 0.000 0.714 228 K HN 0.317 nan 8.250 nan 0.000 0.440 229 I N 0.824 121.383 120.570 -0.019 0.000 2.264 229 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 229 I C 2.587 178.684 176.117 -0.033 0.000 1.111 229 I CA 1.463 62.743 61.300 -0.033 0.000 1.382 229 I CB -0.438 37.532 38.000 -0.051 0.000 1.060 229 I HN 0.255 nan 8.210 nan 0.000 0.418 230 A N -0.184 122.619 122.820 -0.028 0.000 2.066 230 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 230 A C 2.405 179.995 177.584 0.010 0.000 1.157 230 A CA 1.474 53.499 52.037 -0.021 0.000 0.670 230 A CB -0.468 18.515 19.000 -0.029 0.000 0.804 230 A HN 0.381 nan 8.150 nan 0.000 0.453 231 S N 0.904 116.622 115.700 0.030 0.000 2.399 231 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 231 S C 0.891 175.578 174.600 0.145 0.000 1.022 231 S CA 0.573 58.825 58.200 0.087 0.000 0.983 231 S CB -0.325 62.930 63.200 0.091 0.000 0.803 231 S HN 0.682 nan 8.310 nan 0.000 0.480 232 N N 1.443 120.158 118.700 0.025 0.000 2.413 232 N HA 0.160 4.900 4.740 -0.000 0.000 0.266 232 N C -0.146 175.200 175.510 -0.274 0.000 1.238 232 N CA -0.085 52.862 53.050 -0.171 0.000 0.972 232 N CB 0.330 38.691 38.487 -0.210 0.000 1.210 232 N HN 0.111 nan 8.380 nan 0.000 0.547 233 S N -0.119 115.185 115.700 -0.661 0.000 2.525 233 S HA 0.018 4.488 4.470 -0.000 0.000 0.285 233 S C 1.090 175.567 174.600 -0.205 0.000 1.283 233 S CA -0.191 57.772 58.200 -0.396 0.000 1.072 233 S CB 0.147 63.038 63.200 -0.516 0.000 0.867 233 S HN 0.349 nan 8.310 nan 0.000 0.492 234 K N 4.063 124.404 120.400 -0.099 0.000 2.148 234 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 234 K C 1.784 178.348 176.600 -0.059 0.000 1.050 234 K CA 1.404 57.653 56.287 -0.063 0.000 0.942 234 K CB -0.179 32.305 32.500 -0.026 0.000 0.724 234 K HN 0.756 nan 8.250 nan 0.000 0.446 235 I N 0.081 120.615 120.570 -0.060 0.000 2.233 235 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 235 I C 2.122 178.202 176.117 -0.063 0.000 1.093 235 I CA 0.865 62.137 61.300 -0.046 0.000 1.380 235 I CB 0.019 38.000 38.000 -0.031 0.000 1.067 235 I HN -0.078 nan 8.210 nan 0.000 0.413 236 V N 0.245 120.097 119.914 -0.103 0.000 2.427 236 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 236 V C 2.386 178.424 176.094 -0.093 0.000 1.051 236 V CA 1.872 64.108 62.300 -0.107 0.000 1.048 236 V CB 0.063 31.788 31.823 -0.164 0.000 0.666 236 V HN 0.365 nan 8.190 nan 0.000 0.456 237 V N 0.474 120.322 119.914 -0.109 0.000 2.407 237 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 237 V C 2.777 178.841 176.094 -0.050 0.000 1.055 237 V CA 2.057 64.308 62.300 -0.082 0.000 1.049 237 V CB -1.065 30.706 31.823 -0.087 0.000 0.662 237 V HN 0.653 nan 8.190 nan 0.000 0.455 238 A N -0.682 122.113 122.820 -0.043 0.000 1.902 238 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 238 A C 2.230 179.804 177.584 -0.016 0.000 1.181 238 A CA 2.171 54.194 52.037 -0.024 0.000 0.623 238 A CB -0.432 18.558 19.000 -0.017 0.000 0.818 238 A HN 0.499 nan 8.150 nan 0.000 0.443 239 M N -0.585 119.004 119.600 -0.019 0.000 2.086 239 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 239 M C 2.610 178.906 176.300 -0.007 0.000 1.067 239 M CA 1.391 56.687 55.300 -0.007 0.000 1.116 239 M CB -0.558 32.040 32.600 -0.003 0.000 1.348 239 M HN 0.470 nan 8.290 nan 0.000 0.407 240 A N 1.001 123.811 122.820 -0.017 0.000 1.869 240 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 240 A C 2.137 179.713 177.584 -0.014 0.000 1.203 240 A CA 2.546 54.572 52.037 -0.017 0.000 0.638 240 A CB -0.961 18.021 19.000 -0.030 0.000 0.831 240 A HN 0.512 nan 8.150 nan 0.000 0.450 241 K N -0.329 120.063 120.400 -0.013 0.000 2.063 241 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 241 K C 2.073 178.678 176.600 0.008 0.000 1.048 241 K CA 1.972 58.257 56.287 -0.003 0.000 0.928 241 K CB -0.228 32.268 32.500 -0.007 0.000 0.713 241 K HN 0.626 nan 8.250 nan 0.000 0.442 242 E N -0.094 120.108 120.200 0.004 0.000 2.110 242 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 242 E C 1.913 178.516 176.600 0.005 0.000 0.988 242 E CA 1.271 57.676 56.400 0.009 0.000 0.804 242 E CB -0.084 29.621 29.700 0.007 0.000 0.745 242 E HN 0.297 nan 8.360 nan 0.000 0.458 243 S N -0.755 114.942 115.700 -0.005 0.000 2.355 243 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 243 S C 1.947 176.525 174.600 -0.036 0.000 1.031 243 S CA 1.156 59.344 58.200 -0.020 0.000 0.993 243 S CB -0.150 63.036 63.200 -0.023 0.000 0.859 243 S HN 0.224 nan 8.310 nan 0.000 0.453 244 V N 2.942 122.839 119.914 -0.027 0.000 2.343 244 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 244 V C 2.279 178.363 176.094 -0.016 0.000 1.051 244 V CA 1.743 64.020 62.300 -0.038 0.000 1.036 244 V CB -0.792 31.029 31.823 -0.004 0.000 0.654 244 V HN 0.497 nan 8.190 nan 0.000 0.451 245 N N 0.491 119.225 118.700 0.057 0.000 2.289 245 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 245 N C 1.813 177.386 175.510 0.105 0.000 1.016 245 N CA 1.464 54.603 53.050 0.148 0.000 0.872 245 N CB -0.284 38.270 38.487 0.112 0.000 0.973 245 N HN 0.517 nan 8.380 nan 0.000 0.433 246 A N 0.862 123.688 122.820 0.010 0.000 2.067 246 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 246 A C 2.309 179.840 177.584 -0.089 0.000 1.158 246 A CA 1.394 53.421 52.037 -0.017 0.000 0.661 246 A CB -0.485 18.497 19.000 -0.030 0.000 0.801 246 A HN 0.280 nan 8.150 nan 0.000 0.452 247 A N -1.101 121.583 122.820 -0.227 0.000 2.076 247 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 247 A C 1.474 178.769 177.584 -0.481 0.000 1.160 247 A CA 1.368 53.151 52.037 -0.424 0.000 0.653 247 A CB -0.657 17.952 19.000 -0.652 0.000 0.801 247 A HN 0.510 nan 8.150 nan 0.000 0.455 248 F N -0.696 119.249 119.950 -0.009 0.000 2.695 248 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 248 F C 1.361 177.158 175.800 -0.004 0.000 1.091 248 F CA 0.181 58.177 58.000 -0.006 0.000 1.300 248 F CB 0.520 39.518 39.000 -0.004 0.000 1.071 248 F HN 0.143 nan 8.300 nan 0.000 0.578 249 E N -0.390 119.874 120.200 0.107 0.000 2.601 249 E HA 0.310 4.660 4.350 -0.000 0.000 0.219 249 E C 0.288 176.906 176.600 0.031 0.000 0.964 249 E CA 0.413 56.856 56.400 0.073 0.000 1.050 249 E CB 0.965 30.704 29.700 0.065 0.000 1.068 249 E HN 0.322 nan 8.360 nan 0.000 0.496 250 M N 0.063 119.666 119.600 0.006 0.000 2.622 250 M HA 0.208 4.688 4.480 -0.000 0.000 0.276 250 M C -0.356 175.932 176.300 -0.020 0.000 1.265 250 M CA -0.709 54.586 55.300 -0.009 0.000 0.850 250 M CB 2.391 34.979 32.600 -0.020 0.000 1.720 250 M HN -0.146 nan 8.290 nan 0.000 0.465 251 T N -0.688 113.855 114.554 -0.018 0.000 2.900 251 T HA 0.161 4.511 4.350 -0.000 0.000 0.307 251 T C 0.834 175.510 174.700 -0.039 0.000 1.065 251 T CA -0.585 61.501 62.100 -0.024 0.000 1.105 251 T CB 0.681 69.538 68.868 -0.017 0.000 0.979 251 T HN 0.632 nan 8.240 nan 0.000 0.544 252 L N 2.194 123.390 121.223 -0.045 0.000 2.129 252 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 252 L C 2.590 179.431 176.870 -0.049 0.000 1.087 252 L CA 2.122 56.928 54.840 -0.056 0.000 0.757 252 L CB -1.323 40.704 42.059 -0.054 0.000 0.896 252 L HN 0.980 nan 8.230 nan 0.000 0.434 253 T N -0.735 113.797 114.554 -0.037 0.000 2.737 253 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 253 T C 1.705 176.385 174.700 -0.034 0.000 1.038 253 T CA 1.499 63.579 62.100 -0.033 0.000 1.144 253 T CB -0.153 68.701 68.868 -0.023 0.000 0.866 253 T HN 0.358 nan 8.240 nan 0.000 0.434 254 E N 0.815 120.997 120.200 -0.030 0.000 2.107 254 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 254 E C 2.541 179.119 176.600 -0.037 0.000 0.982 254 E CA 0.886 57.269 56.400 -0.028 0.000 0.809 254 E CB -0.863 28.825 29.700 -0.019 0.000 0.756 254 E HN 0.555 nan 8.360 nan 0.000 0.459 255 G N 0.789 109.560 108.800 -0.047 0.000 2.450 255 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 255 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 255 G C 1.807 176.666 174.900 -0.068 0.000 1.130 255 G CA 1.068 46.132 45.100 -0.060 0.000 0.760 255 G HN 0.230 nan 8.290 nan 0.000 0.557 256 S N 0.225 115.884 115.700 -0.068 0.000 2.395 256 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 256 S C 2.204 176.755 174.600 -0.082 0.000 1.027 256 S CA 0.865 59.018 58.200 -0.078 0.000 0.965 256 S CB -0.061 63.096 63.200 -0.072 0.000 0.812 256 S HN 0.407 nan 8.310 nan 0.000 0.482 257 K N 0.859 121.221 120.400 -0.064 0.000 2.148 257 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 257 K C 2.045 178.603 176.600 -0.071 0.000 1.050 257 K CA 0.756 57.005 56.287 -0.064 0.000 0.942 257 K CB -0.333 32.145 32.500 -0.036 0.000 0.724 257 K HN 0.190 nan 8.250 nan 0.000 0.446 258 L N 1.952 123.142 121.223 -0.055 0.000 2.056 258 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 258 L C 2.299 179.135 176.870 -0.057 0.000 1.078 258 L CA 1.767 56.580 54.840 -0.045 0.000 0.749 258 L CB -0.373 41.667 42.059 -0.032 0.000 0.901 258 L HN 0.167 nan 8.230 nan 0.000 0.433 259 E N -0.604 119.555 120.200 -0.069 0.000 2.058 259 E HA -0.255 4.094 4.350 -0.000 0.000 0.194 259 E C 2.058 178.608 176.600 -0.083 0.000 0.997 259 E CA 1.219 57.578 56.400 -0.068 0.000 0.801 259 E CB 0.046 29.692 29.700 -0.090 0.000 0.746 259 E HN 0.369 nan 8.360 nan 0.000 0.450 260 K N 0.709 121.011 120.400 -0.163 0.000 2.074 260 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 260 K C 2.140 178.430 176.600 -0.516 0.000 1.048 260 K CA 1.322 57.411 56.287 -0.331 0.000 0.926 260 K CB -0.247 32.031 32.500 -0.371 0.000 0.713 260 K HN 0.121 nan 8.250 nan 0.000 0.444 261 K N 0.657 120.882 120.400 -0.292 0.000 2.057 261 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 261 K C 2.301 178.890 176.600 -0.020 0.000 1.050 261 K CA 0.840 57.035 56.287 -0.153 0.000 0.935 261 K CB -0.126 32.350 32.500 -0.040 0.000 0.715 261 K HN 0.035 nan 8.250 nan 0.000 0.439 262 L N -0.001 121.223 121.223 0.002 0.000 2.046 262 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 262 L C 2.344 179.291 176.870 0.129 0.000 1.077 262 L CA 0.984 55.858 54.840 0.056 0.000 0.747 262 L CB -0.409 41.673 42.059 0.039 0.000 0.896 262 L HN 0.148 nan 8.230 nan 0.000 0.432 263 F N 0.089 120.024 119.950 -0.024 0.000 2.095 263 F HA -0.300 4.226 4.527 -0.000 0.000 0.298 263 F C 2.407 178.419 175.800 0.355 0.000 1.104 263 F CA 1.555 59.610 58.000 0.091 0.000 1.232 263 F CB -0.475 38.531 39.000 0.010 0.000 0.987 263 F HN -0.011 nan 8.300 nan 0.000 0.475 264 Y N 0.403 120.734 120.300 0.051 0.000 2.145 264 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 264 Y C 2.955 178.890 175.900 0.059 0.000 1.145 264 Y CA 0.978 59.062 58.100 -0.026 0.000 1.148 264 Y CB -1.659 36.791 38.460 -0.016 0.000 0.981 264 Y HN 0.044 nan 8.280 nan 0.000 0.507 265 S N -0.352 115.478 115.700 0.215 0.000 2.392 265 S HA -0.246 4.224 4.470 -0.000 0.000 0.232 265 S C 2.206 176.855 174.600 0.081 0.000 1.041 265 S CA 2.040 60.313 58.200 0.123 0.000 1.026 265 S CB -0.747 62.502 63.200 0.081 0.000 0.845 265 S HN 0.768 nan 8.310 nan 0.000 0.465 266 T N -0.592 113.992 114.554 0.051 0.000 2.867 266 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 266 T C 1.322 175.932 174.700 -0.151 0.000 1.057 266 T CA 0.808 62.863 62.100 -0.075 0.000 1.136 266 T CB -0.698 68.077 68.868 -0.155 0.000 0.874 266 T HN 0.333 nan 8.240 nan 0.000 0.466 267 F N 1.820 121.696 119.950 -0.123 0.000 2.722 267 F HA 0.387 4.914 4.527 -0.000 0.000 0.298 267 F C 2.386 178.149 175.800 -0.062 0.000 1.175 267 F CA 0.258 58.192 58.000 -0.111 0.000 1.462 267 F CB -0.343 38.557 39.000 -0.166 0.000 1.111 267 F HN 0.333 nan 8.300 nan 0.000 0.592 268 A N -0.736 122.134 122.820 0.084 0.000 2.308 268 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 268 A C 1.112 178.708 177.584 0.019 0.000 1.216 268 A CA 0.419 52.486 52.037 0.050 0.000 0.864 268 A CB -0.750 18.278 19.000 0.048 0.000 0.902 268 A HN 0.210 nan 8.150 nan 0.000 0.499 269 T N -3.551 110.998 114.554 -0.007 0.000 2.929 269 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 269 T C 0.193 174.890 174.700 -0.006 0.000 1.014 269 T CA -0.287 61.807 62.100 -0.011 0.000 1.051 269 T CB 1.327 70.177 68.868 -0.030 0.000 1.028 269 T HN 0.032 nan 8.240 nan 0.000 0.485 270 D N 1.003 121.411 120.400 0.013 0.000 2.104 270 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 270 D C 1.539 177.868 176.300 0.048 0.000 0.994 270 D CA 1.329 55.346 54.000 0.028 0.000 0.830 270 D CB -0.238 40.585 40.800 0.037 0.000 0.959 270 D HN 0.641 nan 8.370 nan 0.000 0.452 271 D N -0.238 120.206 120.400 0.073 0.000 2.263 271 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 271 D C 1.970 178.361 176.300 0.153 0.000 0.971 271 D CA 0.388 54.500 54.000 0.186 0.000 0.867 271 D CB -0.039 40.847 40.800 0.143 0.000 0.929 271 D HN 0.139 nan 8.370 nan 0.000 0.492 272 R N 1.288 121.782 120.500 -0.010 0.000 2.075 272 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 272 R C 2.178 178.427 176.300 -0.084 0.000 1.114 272 R CA 1.715 57.747 56.100 -0.113 0.000 0.972 272 R CB -0.158 29.945 30.300 -0.328 0.000 0.869 272 R HN 0.131 nan 8.270 nan 0.000 0.437 273 K N 1.407 121.777 120.400 -0.050 0.000 2.026 273 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 273 K C 1.918 178.530 176.600 0.021 0.000 1.048 273 K CA 1.767 58.047 56.287 -0.011 0.000 0.929 273 K CB -0.853 31.651 32.500 0.007 0.000 0.713 273 K HN 0.393 nan 8.250 nan 0.000 0.439 274 E N 0.503 120.725 120.200 0.036 0.000 2.049 274 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 274 E C 2.274 178.888 176.600 0.022 0.000 1.007 274 E CA 2.147 58.557 56.400 0.017 0.000 0.809 274 E CB -0.947 28.757 29.700 0.007 0.000 0.749 274 E HN 0.452 nan 8.360 nan 0.000 0.450 275 G N 0.085 108.970 108.800 0.141 0.000 2.440 275 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 275 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 275 G C 1.673 176.657 174.900 0.141 0.000 1.154 275 G CA 1.253 46.489 45.100 0.227 0.000 0.767 275 G HN 0.286 nan 8.290 nan 0.000 0.552 276 M N 0.837 120.488 119.600 0.084 0.000 2.236 276 M HA -0.017 4.463 4.480 -0.000 0.000 0.266 276 M C 2.983 179.359 176.300 0.126 0.000 1.070 276 M CA 1.672 57.021 55.300 0.082 0.000 1.137 276 M CB -0.398 32.216 32.600 0.023 0.000 1.378 276 M HN 0.401 nan 8.290 nan 0.000 0.426 277 T N -1.186 113.416 114.554 0.081 0.000 2.915 277 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 277 T C 1.794 176.531 174.700 0.062 0.000 1.071 277 T CA 1.137 63.279 62.100 0.068 0.000 1.132 277 T CB -0.420 68.470 68.868 0.036 0.000 0.878 277 T HN 0.343 nan 8.240 nan 0.000 0.479 278 A N 0.468 123.320 122.820 0.052 0.000 1.968 278 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 278 A C 1.972 179.598 177.584 0.070 0.000 1.169 278 A CA 0.962 53.012 52.037 0.022 0.000 0.638 278 A CB -0.977 17.998 19.000 -0.043 0.000 0.812 278 A HN 0.546 nan 8.150 nan 0.000 0.446 279 F N 0.539 120.487 119.950 -0.003 0.000 2.084 279 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 279 F C 2.221 178.027 175.800 0.010 0.000 1.111 279 F CA 1.969 59.975 58.000 0.011 0.000 1.224 279 F CB -0.240 38.778 39.000 0.030 0.000 0.991 279 F HN 0.017 nan 8.300 nan 0.000 0.471 280 V N 0.566 120.624 119.914 0.240 0.000 2.392 280 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 280 V C 1.856 177.942 176.094 -0.014 0.000 1.059 280 V CA 2.372 64.746 62.300 0.122 0.000 1.051 280 V CB -0.713 31.196 31.823 0.143 0.000 0.658 280 V HN 0.381 nan 8.190 nan 0.000 0.455 281 E N -0.575 119.616 120.200 -0.015 0.000 2.502 281 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 281 E C 0.405 176.957 176.600 -0.079 0.000 1.062 281 E CA 0.083 56.459 56.400 -0.039 0.000 0.867 281 E CB 0.138 29.826 29.700 -0.021 0.000 0.888 281 E HN 0.445 nan 8.360 nan 0.000 0.510 282 K N 0.279 120.595 120.400 -0.141 0.000 3.150 282 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 282 K C -0.217 176.318 176.600 -0.109 0.000 1.028 282 K CA 1.407 57.588 56.287 -0.176 0.000 0.753 282 K CB -2.617 29.788 32.500 -0.159 0.000 1.288 282 K HN 0.608 nan 8.250 nan 0.000 0.473 283 R N -2.236 118.214 120.500 -0.084 0.000 2.922 283 R HA 0.644 4.984 4.340 -0.000 0.000 0.256 283 R C -0.448 175.816 176.300 -0.060 0.000 1.138 283 R CA -0.875 55.187 56.100 -0.064 0.000 0.995 283 R CB 1.236 31.503 30.300 -0.056 0.000 1.226 283 R HN 0.053 nan 8.270 nan 0.000 0.481 284 K N 0.788 121.150 120.400 -0.064 0.000 2.349 284 K HA 0.427 4.747 4.320 -0.000 0.000 0.288 284 K C -0.323 176.193 176.600 -0.140 0.000 1.058 284 K CA 0.214 56.454 56.287 -0.079 0.000 0.953 284 K CB 0.288 32.750 32.500 -0.064 0.000 0.997 284 K HN 0.687 nan 8.250 nan 0.000 0.477 285 A N 3.972 126.660 122.820 -0.219 0.000 2.445 285 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 285 A C 0.292 177.557 177.584 -0.531 0.000 1.075 285 A CA -0.144 51.622 52.037 -0.452 0.000 0.777 285 A CB -0.036 18.499 19.000 -0.774 0.000 1.013 285 A HN 0.990 nan 8.150 nan 0.000 0.493 286 N N 1.821 120.226 118.700 -0.491 0.000 2.626 286 N HA 0.407 5.147 4.740 -0.000 0.000 0.249 286 N C -1.531 173.813 175.510 -0.277 0.000 1.021 286 N CA -0.346 52.514 53.050 -0.317 0.000 0.886 286 N CB 0.264 38.661 38.487 -0.150 0.000 1.149 286 N HN 0.438 nan 8.380 nan 0.000 0.517 287 F N 1.762 121.712 119.950 -0.001 0.000 2.429 287 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 287 F C 1.626 177.424 175.800 -0.004 0.000 1.109 287 F CA -0.382 57.615 58.000 -0.005 0.000 1.232 287 F CB 1.036 40.032 39.000 -0.006 0.000 1.157 287 F HN 0.221 nan 8.300 nan 0.000 0.564 288 K N 0.964 121.485 120.400 0.202 0.000 2.413 288 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 288 K C -0.628 176.021 176.600 0.080 0.000 1.041 288 K CA 0.091 56.440 56.287 0.104 0.000 1.082 288 K CB 0.008 32.550 32.500 0.069 0.000 0.871 288 K HN 0.625 nan 8.250 nan 0.000 0.535 289 D N 1.894 122.345 120.400 0.085 0.000 2.699 289 D HA -0.199 4.441 4.640 -0.000 0.000 0.239 289 D C -0.031 176.282 176.300 0.022 0.000 1.136 289 D CA 1.143 55.161 54.000 0.031 0.000 0.668 289 D CB -0.906 39.909 40.800 0.026 0.000 1.060 289 D HN 0.394 nan 8.370 nan 0.000 0.429 290 Q N 0.000 119.816 119.800 0.027 0.000 2.315 290 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 290 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 290 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481