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 1wzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYELYTLLAE YYDTIYRRRI ERVKAEIDFV EEIFKEDAKR EVRRVLDLAC DATA SEQUENCE GTGIPTLELA ERGYEVVGLD LHEEMLRVAR RKAKERNLKI EFLQGDVLEI DATA SEQUENCE AFKNEFDAVT MFFSTIMYFD EEDLRKLFSK VAEALKPGGV FITDFPCXXX DATA SEQUENCE XXXXGPVVWN EQKGEEKLVI MDWREVEPAV QKLRFKRLVQ ILRPNGEVKA DATA SEQUENCE FLVDDELNIY TPREVRLLAE KYFEKVKIYG NLKRELSPND MRYWIVGIAK DATA SEQUENCE S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.210 176.300 -0.150 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.289 32.600 -0.518 0.000 1.302 2 Y N -2.212 118.113 120.300 0.041 0.000 4.798 2 Y HA -0.240 4.310 4.550 0.001 0.000 0.237 2 Y C 0.889 176.644 175.900 -0.242 0.000 1.017 2 Y CA 1.527 59.586 58.100 -0.067 0.000 2.010 2 Y CB -2.836 35.624 38.460 -0.000 0.000 1.582 2 Y HN 0.895 nan 8.280 nan 0.000 0.621 3 E N 0.007 120.170 120.200 -0.063 0.000 2.171 3 E HA -0.165 4.185 4.350 0.001 0.000 0.197 3 E C 2.121 178.610 176.600 -0.185 0.000 0.997 3 E CA 1.316 57.657 56.400 -0.098 0.000 0.810 3 E CB -0.364 29.305 29.700 -0.052 0.000 0.738 3 E HN 0.543 nan 8.360 nan 0.000 0.467 4 L N -0.460 120.578 121.223 -0.309 0.000 2.201 4 L HA -0.124 4.216 4.340 0.001 0.000 0.212 4 L C 0.965 177.668 176.870 -0.277 0.000 1.105 4 L CA 1.539 56.190 54.840 -0.316 0.000 0.775 4 L CB -0.114 41.706 42.059 -0.399 0.000 0.913 4 L HN 0.149 nan 8.230 nan 0.000 0.440 5 Y N -1.863 118.413 120.300 -0.039 0.000 2.458 5 Y HA 0.239 4.789 4.550 0.001 0.000 0.256 5 Y C 1.968 177.708 175.900 -0.267 0.000 1.159 5 Y CA 0.307 58.287 58.100 -0.201 0.000 1.261 5 Y CB -0.947 37.283 38.460 -0.384 0.000 1.119 5 Y HN 0.285 nan 8.280 nan 0.000 0.524 6 T N -3.859 110.617 114.554 -0.130 0.000 3.518 6 T HA 0.107 4.457 4.350 0.001 0.000 0.211 6 T C 1.638 176.279 174.700 -0.099 0.000 0.940 6 T CA 0.058 62.100 62.100 -0.097 0.000 1.307 6 T CB -0.606 68.211 68.868 -0.085 0.000 1.392 6 T HN 0.056 nan 8.240 nan 0.000 0.382 7 L N 0.811 121.934 121.223 -0.167 0.000 2.191 7 L HA 0.240 4.581 4.340 0.001 0.000 0.212 7 L C 2.188 178.860 176.870 -0.330 0.000 1.103 7 L CA 1.080 55.735 54.840 -0.309 0.000 0.769 7 L CB -0.445 41.303 42.059 -0.518 0.000 0.908 7 L HN 0.279 nan 8.230 nan 0.000 0.438 8 L N -1.171 119.930 121.223 -0.203 0.000 2.667 8 L HA 0.194 4.535 4.340 0.001 0.000 0.232 8 L C 2.381 179.340 176.870 0.148 0.000 1.138 8 L CA -0.068 54.774 54.840 0.003 0.000 0.921 8 L CB -0.247 41.802 42.059 -0.017 0.000 1.180 8 L HN 0.130 nan 8.230 nan 0.000 0.487 9 A N 0.430 123.290 122.820 0.066 0.000 1.892 9 A HA -0.219 4.102 4.320 0.001 0.000 0.218 9 A C 2.057 179.688 177.584 0.080 0.000 1.188 9 A CA 1.608 53.703 52.037 0.097 0.000 0.631 9 A CB -0.221 18.792 19.000 0.021 0.000 0.822 9 A HN 0.346 nan 8.150 nan 0.000 0.447 10 E N -1.295 118.869 120.200 -0.059 0.000 2.472 10 E HA -0.135 4.215 4.350 0.001 0.000 0.200 10 E C 0.800 177.215 176.600 -0.307 0.000 1.046 10 E CA 0.850 57.121 56.400 -0.216 0.000 0.871 10 E CB -0.246 29.229 29.700 -0.375 0.000 0.806 10 E HN 0.883 nan 8.360 nan 0.000 0.533 11 Y N -1.942 118.404 120.300 0.076 0.000 2.444 11 Y HA 0.048 4.598 4.550 0.001 0.000 0.249 11 Y C 1.717 177.689 175.900 0.120 0.000 1.134 11 Y CA -0.551 57.587 58.100 0.064 0.000 1.261 11 Y CB -0.180 38.287 38.460 0.012 0.000 1.143 11 Y HN 0.023 nan 8.280 nan 0.000 0.523 12 Y N 1.663 122.088 120.300 0.207 0.000 2.114 12 Y HA -0.311 4.240 4.550 0.001 0.000 0.282 12 Y C 1.697 177.780 175.900 0.306 0.000 1.165 12 Y CA 2.117 60.394 58.100 0.295 0.000 1.148 12 Y CB -0.156 38.483 38.460 0.298 0.000 0.972 12 Y HN 0.055 nan 8.280 nan 0.000 0.504 13 D N -1.254 119.337 120.400 0.319 0.000 2.219 13 D HA -0.128 4.513 4.640 0.001 0.000 0.205 13 D C 2.096 178.467 176.300 0.119 0.000 0.970 13 D CA 1.646 55.770 54.000 0.208 0.000 0.851 13 D CB -0.327 40.575 40.800 0.170 0.000 0.943 13 D HN 0.374 nan 8.370 nan 0.000 0.488 14 T N 0.516 115.135 114.554 0.109 0.000 2.770 14 T HA 0.010 4.360 4.350 0.001 0.000 0.263 14 T C 2.191 176.912 174.700 0.035 0.000 1.039 14 T CA 0.369 62.519 62.100 0.083 0.000 1.142 14 T CB -0.105 68.836 68.868 0.122 0.000 0.868 14 T HN 0.126 nan 8.240 nan 0.000 0.435 15 I N -0.310 120.237 120.570 -0.038 0.000 2.264 15 I HA -0.167 4.003 4.170 0.001 0.000 0.248 15 I C 0.768 176.746 176.117 -0.231 0.000 1.111 15 I CA 1.397 62.579 61.300 -0.198 0.000 1.382 15 I CB -0.161 37.620 38.000 -0.365 0.000 1.060 15 I HN 0.251 nan 8.210 nan 0.000 0.418 16 Y N 0.456 120.743 120.300 -0.022 0.000 2.839 16 Y HA 0.238 4.789 4.550 0.001 0.000 0.361 16 Y C 1.692 177.567 175.900 -0.042 0.000 1.008 16 Y CA -0.418 57.641 58.100 -0.069 0.000 1.534 16 Y CB -0.384 37.890 38.460 -0.310 0.000 1.395 16 Y HN 0.001 nan 8.280 nan 0.000 0.534 17 R N 0.479 121.044 120.500 0.108 0.000 2.105 17 R HA -0.174 4.166 4.340 0.001 0.000 0.239 17 R C 1.757 178.090 176.300 0.056 0.000 1.135 17 R CA 1.693 57.841 56.100 0.080 0.000 0.967 17 R CB 0.140 30.488 30.300 0.081 0.000 0.861 17 R HN 0.400 nan 8.270 nan 0.000 0.442 18 R N -0.173 120.360 120.500 0.055 0.000 2.066 18 R HA -0.078 4.263 4.340 0.001 0.000 0.232 18 R C 2.522 178.817 176.300 -0.009 0.000 1.131 18 R CA 1.156 57.267 56.100 0.017 0.000 0.955 18 R CB -0.474 29.825 30.300 -0.002 0.000 0.851 18 R HN 0.183 nan 8.270 nan 0.000 0.432 19 R N 1.367 121.855 120.500 -0.019 0.000 2.117 19 R HA -0.132 4.208 4.340 0.001 0.000 0.243 19 R C 2.014 178.254 176.300 -0.100 0.000 1.143 19 R CA 1.449 57.468 56.100 -0.135 0.000 0.968 19 R CB -0.251 29.845 30.300 -0.341 0.000 0.863 19 R HN 0.279 nan 8.270 nan 0.000 0.444 20 I N 0.176 120.723 120.570 -0.039 0.000 2.353 20 I HA -0.181 3.989 4.170 0.001 0.000 0.248 20 I C 1.948 178.055 176.117 -0.017 0.000 1.119 20 I CA 1.052 62.340 61.300 -0.020 0.000 1.417 20 I CB -0.242 37.770 38.000 0.019 0.000 1.078 20 I HN 0.203 nan 8.210 nan 0.000 0.421 21 E N 0.923 121.118 120.200 -0.008 0.000 2.333 21 E HA -0.193 4.157 4.350 0.001 0.000 0.198 21 E C 1.494 178.085 176.600 -0.015 0.000 1.007 21 E CA 0.698 57.095 56.400 -0.006 0.000 0.845 21 E CB 0.117 29.818 29.700 0.001 0.000 0.766 21 E HN 0.512 nan 8.360 nan 0.000 0.507 22 R N -0.583 119.902 120.500 -0.026 0.000 2.577 22 R HA 0.181 4.521 4.340 0.001 0.000 0.344 22 R C 1.462 177.740 176.300 -0.036 0.000 1.037 22 R CA -0.074 56.010 56.100 -0.027 0.000 1.102 22 R CB 0.083 30.368 30.300 -0.024 0.000 1.313 22 R HN -0.051 nan 8.270 nan 0.000 0.561 23 V N 1.600 121.485 119.914 -0.048 0.000 2.490 23 V HA -0.196 3.925 4.120 0.001 0.000 0.250 23 V C 1.731 177.788 176.094 -0.061 0.000 1.061 23 V CA 1.804 64.060 62.300 -0.072 0.000 1.064 23 V CB -0.189 31.586 31.823 -0.081 0.000 0.670 23 V HN 0.391 nan 8.190 nan 0.000 0.461 24 K N 0.192 120.570 120.400 -0.037 0.000 2.097 24 K HA -0.063 4.258 4.320 0.001 0.000 0.205 24 K C 2.259 178.842 176.600 -0.028 0.000 1.050 24 K CA 1.399 57.669 56.287 -0.028 0.000 0.938 24 K CB -0.403 32.088 32.500 -0.015 0.000 0.718 24 K HN 0.563 nan 8.250 nan 0.000 0.442 25 A N 1.654 124.459 122.820 -0.026 0.000 1.930 25 A HA -0.175 4.146 4.320 0.001 0.000 0.217 25 A C 1.899 179.473 177.584 -0.017 0.000 1.175 25 A CA 1.298 53.321 52.037 -0.025 0.000 0.627 25 A CB -0.264 18.719 19.000 -0.028 0.000 0.815 25 A HN 0.265 nan 8.150 nan 0.000 0.443 26 E N -0.422 119.773 120.200 -0.008 0.000 2.072 26 E HA -0.123 4.228 4.350 0.001 0.000 0.191 26 E C 1.681 178.253 176.600 -0.045 0.000 0.985 26 E CA 0.924 57.341 56.400 0.030 0.000 0.801 26 E CB -0.144 29.603 29.700 0.079 0.000 0.750 26 E HN 0.499 nan 8.360 nan 0.000 0.452 27 I N 1.731 122.245 120.570 -0.094 0.000 2.676 27 I HA -0.164 4.006 4.170 0.001 0.000 0.259 27 I C 1.550 177.593 176.117 -0.123 0.000 1.194 27 I CA 1.052 62.270 61.300 -0.136 0.000 1.473 27 I CB -0.919 37.019 38.000 -0.104 0.000 1.096 27 I HN 0.011 nan 8.210 nan 0.000 0.443 28 D N 0.616 120.977 120.400 -0.065 0.000 2.117 28 D HA -0.220 4.420 4.640 0.001 0.000 0.197 28 D C 2.019 178.274 176.300 -0.076 0.000 0.987 28 D CA 1.080 55.050 54.000 -0.050 0.000 0.829 28 D CB -0.332 40.455 40.800 -0.022 0.000 0.961 28 D HN 0.244 nan 8.370 nan 0.000 0.460 29 F N 1.374 121.165 119.950 -0.264 0.000 2.146 29 F HA -0.161 4.367 4.527 0.001 0.000 0.298 29 F C 2.137 177.662 175.800 -0.457 0.000 1.096 29 F CA 0.764 58.542 58.000 -0.371 0.000 1.275 29 F CB -0.513 38.200 39.000 -0.480 0.000 1.008 29 F HN -0.214 nan 8.300 nan 0.000 0.480 30 V N 0.706 120.258 119.914 -0.602 0.000 2.332 30 V HA -0.302 3.818 4.120 0.001 0.000 0.248 30 V C 2.312 177.793 176.094 -1.022 0.000 1.055 30 V CA 2.332 64.124 62.300 -0.846 0.000 1.038 30 V CB -0.709 30.767 31.823 -0.577 0.000 0.651 30 V HN 0.351 nan 8.190 nan 0.000 0.450 31 E N -0.348 119.479 120.200 -0.621 0.000 2.150 31 E HA -0.262 4.088 4.350 0.001 0.000 0.193 31 E C 2.218 178.686 176.600 -0.221 0.000 0.985 31 E CA 1.198 57.391 56.400 -0.344 0.000 0.814 31 E CB -0.061 29.624 29.700 -0.026 0.000 0.752 31 E HN 0.734 nan 8.360 nan 0.000 0.466 32 E N 1.072 121.101 120.200 -0.286 0.000 2.106 32 E HA -0.168 4.183 4.350 0.001 0.000 0.192 32 E C 2.048 178.491 176.600 -0.262 0.000 0.984 32 E CA 0.671 56.943 56.400 -0.213 0.000 0.806 32 E CB 0.022 29.609 29.700 -0.189 0.000 0.750 32 E HN 0.215 nan 8.360 nan 0.000 0.458 33 I N 0.361 120.644 120.570 -0.478 0.000 2.252 33 I HA -0.238 3.933 4.170 0.001 0.000 0.245 33 I C 1.905 177.986 176.117 -0.060 0.000 1.102 33 I CA 0.679 61.767 61.300 -0.354 0.000 1.385 33 I CB -0.317 37.361 38.000 -0.537 0.000 1.064 33 I HN 0.145 nan 8.210 nan 0.000 0.414 34 F N 1.409 121.269 119.950 -0.150 0.000 2.126 34 F HA -0.242 4.285 4.527 0.001 0.000 0.299 34 F C 2.574 178.353 175.800 -0.035 0.000 1.096 34 F CA 1.428 59.384 58.000 -0.073 0.000 1.255 34 F CB -1.087 37.888 39.000 -0.041 0.000 0.997 34 F HN 0.058 nan 8.300 nan 0.000 0.479 35 K N 0.011 120.509 120.400 0.163 0.000 2.057 35 K HA -0.142 4.178 4.320 0.001 0.000 0.206 35 K C 1.761 178.389 176.600 0.046 0.000 1.050 35 K CA 1.470 57.810 56.287 0.088 0.000 0.935 35 K CB 0.092 32.624 32.500 0.054 0.000 0.715 35 K HN 0.080 nan 8.250 nan 0.000 0.439 36 E N 0.335 120.545 120.200 0.017 0.000 2.251 36 E HA -0.041 4.310 4.350 0.001 0.000 0.194 36 E C 1.306 177.927 176.600 0.034 0.000 0.964 36 E CA 0.664 57.071 56.400 0.012 0.000 0.868 36 E CB 0.255 29.943 29.700 -0.020 0.000 0.828 36 E HN 0.386 nan 8.360 nan 0.000 0.481 37 D N 0.890 121.317 120.400 0.044 0.000 2.323 37 D HA 0.100 4.741 4.640 0.001 0.000 0.218 37 D C 0.790 177.127 176.300 0.060 0.000 0.973 37 D CA 0.242 54.280 54.000 0.062 0.000 0.890 37 D CB 0.357 41.204 40.800 0.078 0.000 1.011 37 D HN -0.024 nan 8.370 nan 0.000 0.499 38 A N 1.187 124.052 122.820 0.076 0.000 2.425 38 A HA 0.125 4.445 4.320 0.001 0.000 0.242 38 A C 0.825 178.437 177.584 0.046 0.000 1.077 38 A CA 0.186 52.261 52.037 0.064 0.000 0.781 38 A CB 0.480 19.519 19.000 0.065 0.000 1.020 38 A HN -0.157 nan 8.150 nan 0.000 0.494 39 K N 0.918 121.341 120.400 0.037 0.000 2.593 39 K HA 0.156 4.476 4.320 0.001 0.000 0.208 39 K C -0.036 176.576 176.600 0.020 0.000 1.051 39 K CA 0.157 56.462 56.287 0.030 0.000 1.111 39 K CB -0.099 32.420 32.500 0.032 0.000 0.849 39 K HN 0.852 nan 8.250 nan 0.000 0.479 40 R N -1.387 119.121 120.500 0.014 0.000 2.712 40 R HA 0.283 4.624 4.340 0.001 0.000 0.272 40 R C -1.090 175.205 176.300 -0.008 0.000 1.032 40 R CA -0.879 55.222 56.100 0.002 0.000 0.874 40 R CB 1.058 31.356 30.300 -0.003 0.000 1.256 40 R HN -0.050 nan 8.270 nan 0.000 0.468 41 E N 1.468 121.662 120.200 -0.011 0.000 2.360 41 E HA 0.185 4.535 4.350 0.001 0.000 0.269 41 E C -0.928 175.646 176.600 -0.043 0.000 1.022 41 E CA -0.543 55.850 56.400 -0.013 0.000 0.887 41 E CB 1.180 30.873 29.700 -0.010 0.000 0.990 41 E HN 0.358 nan 8.360 nan 0.000 0.426 42 V N 6.468 126.344 119.914 -0.063 0.000 2.350 42 V HA 0.267 4.388 4.120 0.001 0.000 0.276 42 V C 0.771 176.871 176.094 0.011 0.000 1.028 42 V CA -0.173 62.025 62.300 -0.169 0.000 0.860 42 V CB 1.142 32.591 31.823 -0.622 0.000 0.990 42 V HN 0.803 nan 8.190 nan 0.000 0.453 43 R N 2.703 123.212 120.500 0.015 0.000 2.437 43 R HA 0.316 4.657 4.340 0.001 0.000 0.184 43 R C 0.895 177.275 176.300 0.133 0.000 0.850 43 R CA -0.404 55.746 56.100 0.083 0.000 1.073 43 R CB 0.661 30.959 30.300 -0.002 0.000 1.336 43 R HN 0.465 nan 8.270 nan 0.000 0.640 44 R N 1.713 122.251 120.500 0.064 0.000 2.255 44 R HA 0.401 4.742 4.340 0.001 0.000 0.326 44 R C -1.343 175.069 176.300 0.187 0.000 0.986 44 R CA -0.216 55.952 56.100 0.112 0.000 0.847 44 R CB 1.350 31.664 30.300 0.022 0.000 1.111 44 R HN -0.141 nan 8.270 nan 0.000 0.452 45 V N 5.744 125.761 119.914 0.173 0.000 2.604 45 V HA 0.374 4.494 4.120 0.001 0.000 0.305 45 V C -0.874 175.126 176.094 -0.156 0.000 1.043 45 V CA -1.013 61.309 62.300 0.037 0.000 0.888 45 V CB 1.730 33.548 31.823 -0.008 0.000 0.995 45 V HN 0.605 nan 8.190 nan 0.000 0.429 46 L N 3.571 124.466 121.223 -0.546 0.000 2.280 46 L HA 0.650 4.991 4.340 0.001 0.000 0.287 46 L C -0.605 176.053 176.870 -0.354 0.000 1.023 46 L CA 0.115 54.420 54.840 -0.891 0.000 0.819 46 L CB 1.181 42.221 42.059 -1.698 0.000 1.212 46 L HN 0.715 nan 8.230 nan 0.000 0.420 47 D N 4.990 125.280 120.400 -0.184 0.000 2.443 47 D HA 0.313 4.953 4.640 0.001 0.000 0.221 47 D C -0.677 175.626 176.300 0.005 0.000 1.097 47 D CA -0.114 53.878 54.000 -0.013 0.000 0.865 47 D CB 0.482 41.356 40.800 0.123 0.000 1.034 47 D HN 0.535 nan 8.370 nan 0.000 0.511 48 L N 2.768 123.994 121.223 0.006 0.000 2.380 48 L HA 0.448 4.789 4.340 0.001 0.000 0.273 48 L C 1.109 178.021 176.870 0.070 0.000 1.138 48 L CA -0.789 54.072 54.840 0.035 0.000 0.832 48 L CB 1.015 43.100 42.059 0.044 0.000 1.124 48 L HN 0.660 nan 8.230 nan 0.000 0.454 49 A N 1.698 124.546 122.820 0.048 0.000 2.610 49 A HA -0.219 4.101 4.320 0.001 0.000 0.299 49 A C 1.338 178.936 177.584 0.023 0.000 1.487 49 A CA 0.699 52.739 52.037 0.005 0.000 0.743 49 A CB -2.052 16.963 19.000 0.026 0.000 1.070 49 A HN 1.115 nan 8.150 nan 0.000 0.439 50 C N -1.459 117.878 119.300 0.062 0.000 2.449 50 C HA 0.428 4.889 4.460 0.001 0.000 0.283 50 C C 2.429 177.443 174.990 0.039 0.000 1.453 50 C CA 0.354 59.446 59.018 0.123 0.000 1.779 50 C CB -1.714 26.165 27.740 0.232 0.000 1.779 50 C HN 2.683 nan 8.230 nan 0.000 0.546 51 G N 1.639 110.383 108.800 -0.093 0.000 2.614 51 G HA2 -0.382 3.579 3.960 0.001 0.000 0.303 51 G HA3 -0.382 3.579 3.960 0.001 0.000 0.303 51 G C 0.874 175.662 174.900 -0.186 0.000 1.270 51 G CA 2.164 47.124 45.100 -0.232 0.000 0.988 51 G HN 1.343 nan 8.290 nan 0.000 0.551 52 T N -1.011 113.429 114.554 -0.191 0.000 3.215 52 T HA 0.420 4.770 4.350 0.001 0.000 0.254 52 T C 2.217 176.886 174.700 -0.052 0.000 1.149 52 T CA 1.390 63.424 62.100 -0.111 0.000 1.042 52 T CB -0.297 68.582 68.868 0.018 0.000 0.966 52 T HN 2.728 nan 8.240 nan 0.000 0.534 53 G N 1.199 110.010 108.800 0.018 0.000 2.176 53 G HA2 -0.273 3.687 3.960 0.001 0.000 0.252 53 G HA3 -0.273 3.687 3.960 0.001 0.000 0.252 53 G C 0.673 175.648 174.900 0.124 0.000 1.024 53 G CA 0.318 45.508 45.100 0.150 0.000 0.755 53 G HN 0.585 nan 8.290 nan 0.000 0.507 54 I N 1.070 121.690 120.570 0.084 0.000 2.069 54 I HA -0.166 4.004 4.170 0.001 0.000 0.237 54 I C 0.877 176.989 176.117 -0.008 0.000 1.053 54 I CA 2.261 63.587 61.300 0.043 0.000 1.311 54 I CB -0.778 37.240 38.000 0.030 0.000 1.030 54 I HN 0.271 nan 8.210 nan 0.000 0.398 55 P HA -0.040 nan 4.420 nan 0.000 0.227 55 P C 1.457 178.727 177.300 -0.049 0.000 1.161 55 P CA 1.280 64.254 63.100 -0.208 0.000 0.788 55 P CB -0.138 31.160 31.700 -0.669 0.000 0.822 56 T N 1.113 115.717 114.554 0.084 0.000 2.652 56 T HA -0.127 4.224 4.350 0.001 0.000 0.267 56 T C 1.880 176.657 174.700 0.129 0.000 1.039 56 T CA 1.274 63.465 62.100 0.151 0.000 1.153 56 T CB -0.833 68.191 68.868 0.261 0.000 0.863 56 T HN -0.006 nan 8.240 nan 0.000 0.428 57 L N 0.868 122.177 121.223 0.143 0.000 2.093 57 L HA 0.015 4.355 4.340 0.001 0.000 0.208 57 L C 2.602 179.524 176.870 0.087 0.000 1.085 57 L CA 1.376 56.291 54.840 0.125 0.000 0.755 57 L CB -0.733 41.402 42.059 0.127 0.000 0.904 57 L HN 0.172 nan 8.230 nan 0.000 0.435 58 E N -0.034 120.200 120.200 0.056 0.000 2.077 58 E HA -0.195 4.156 4.350 0.001 0.000 0.193 58 E C 2.184 178.836 176.600 0.087 0.000 0.989 58 E CA 1.430 57.854 56.400 0.041 0.000 0.800 58 E CB -0.319 29.373 29.700 -0.013 0.000 0.746 58 E HN 0.408 nan 8.360 nan 0.000 0.452 59 L N -0.221 121.064 121.223 0.103 0.000 2.046 59 L HA -0.127 4.213 4.340 0.001 0.000 0.208 59 L C 2.490 179.535 176.870 0.293 0.000 1.077 59 L CA 1.184 56.153 54.840 0.214 0.000 0.747 59 L CB -0.543 41.603 42.059 0.146 0.000 0.896 59 L HN 0.226 nan 8.230 nan 0.000 0.432 60 A N -0.361 122.564 122.820 0.175 0.000 1.902 60 A HA -0.277 4.043 4.320 0.001 0.000 0.217 60 A C 2.231 179.875 177.584 0.100 0.000 1.181 60 A CA 1.859 53.975 52.037 0.132 0.000 0.623 60 A CB -0.578 18.471 19.000 0.081 0.000 0.818 60 A HN 0.471 nan 8.150 nan 0.000 0.443 61 E N -0.334 119.921 120.200 0.092 0.000 2.209 61 E HA -0.193 4.158 4.350 0.001 0.000 0.196 61 E C 1.814 178.445 176.600 0.051 0.000 0.993 61 E CA 0.983 57.421 56.400 0.062 0.000 0.819 61 E CB -0.047 29.687 29.700 0.057 0.000 0.745 61 E HN 0.589 nan 8.360 nan 0.000 0.477 62 R N -1.555 118.999 120.500 0.089 0.000 2.317 62 R HA 0.114 4.454 4.340 0.001 0.000 0.208 62 R C 1.039 177.274 176.300 -0.107 0.000 0.914 62 R CA 0.519 56.647 56.100 0.047 0.000 1.060 62 R CB 0.850 31.253 30.300 0.172 0.000 1.015 62 R HN 0.287 nan 8.270 nan 0.000 0.498 63 G N -0.257 108.490 108.800 -0.088 0.000 2.192 63 G HA2 -0.251 3.709 3.960 0.001 0.000 0.193 63 G HA3 -0.251 3.709 3.960 0.001 0.000 0.193 63 G C -0.242 174.521 174.900 -0.228 0.000 0.999 63 G CA -0.630 44.365 45.100 -0.176 0.000 0.659 63 G HN 0.186 nan 8.290 nan 0.000 0.503 64 Y N 1.223 121.544 120.300 0.035 0.000 2.397 64 Y HA 0.460 5.010 4.550 0.001 0.000 0.335 64 Y C 0.985 176.892 175.900 0.012 0.000 1.213 64 Y CA -0.024 58.093 58.100 0.029 0.000 1.391 64 Y CB 0.703 39.205 38.460 0.070 0.000 1.293 64 Y HN 0.201 nan 8.280 nan 0.000 0.557 65 E N 2.705 122.995 120.200 0.150 0.000 2.044 65 E HA 0.411 4.761 4.350 0.001 0.000 0.282 65 E C -1.593 175.065 176.600 0.098 0.000 1.031 65 E CA -0.341 56.105 56.400 0.077 0.000 0.824 65 E CB 0.399 30.123 29.700 0.040 0.000 1.076 65 E HN 0.436 nan 8.360 nan 0.000 0.395 66 V N 4.453 124.396 119.914 0.049 0.000 2.581 66 V HA 0.371 4.491 4.120 0.001 0.000 0.303 66 V C -0.174 175.866 176.094 -0.091 0.000 1.041 66 V CA -0.902 61.400 62.300 0.003 0.000 0.907 66 V CB 1.841 33.662 31.823 -0.003 0.000 0.994 66 V HN 0.431 nan 8.190 nan 0.000 0.442 67 V N 2.901 122.756 119.914 -0.099 0.000 2.409 67 V HA 0.763 4.884 4.120 0.001 0.000 0.291 67 V C 0.550 176.528 176.094 -0.194 0.000 1.020 67 V CA -0.261 61.951 62.300 -0.147 0.000 0.848 67 V CB 1.719 33.512 31.823 -0.050 0.000 0.990 67 V HN 1.019 nan 8.190 nan 0.000 0.430 68 G N 3.893 112.565 108.800 -0.214 0.000 2.415 68 G HA2 0.672 4.633 3.960 0.001 0.000 0.327 68 G HA3 0.672 4.633 3.960 0.001 0.000 0.327 68 G C -1.519 173.460 174.900 0.132 0.000 1.182 68 G CA -0.489 44.609 45.100 -0.002 0.000 0.924 68 G HN 0.592 nan 8.290 nan 0.000 0.470 69 L N 1.763 123.052 121.223 0.110 0.000 2.385 69 L HA 0.745 5.086 4.340 0.001 0.000 0.273 69 L C -1.191 175.717 176.870 0.064 0.000 0.990 69 L CA -0.659 54.244 54.840 0.104 0.000 0.821 69 L CB 2.253 44.368 42.059 0.094 0.000 1.279 69 L HN 0.501 nan 8.230 nan 0.000 0.412 70 D N 3.045 123.462 120.400 0.028 0.000 2.753 70 D HA 0.138 4.779 4.640 0.001 0.000 0.224 70 D C 0.157 176.385 176.300 -0.121 0.000 1.213 70 D CA -0.487 53.481 54.000 -0.054 0.000 0.833 70 D CB 2.485 43.247 40.800 -0.063 0.000 1.607 70 D HN 0.619 nan 8.370 nan 0.000 0.463 71 L N 2.814 123.894 121.223 -0.239 0.000 2.141 71 L HA 0.031 4.371 4.340 0.001 0.000 0.209 71 L C 0.097 176.645 176.870 -0.536 0.000 1.094 71 L CA 1.816 56.405 54.840 -0.419 0.000 0.763 71 L CB -0.420 41.254 42.059 -0.641 0.000 0.908 71 L HN 0.380 nan 8.230 nan 0.000 0.437 72 H N -1.047 117.916 119.070 -0.178 0.000 2.504 72 H HA 0.198 4.755 4.556 0.001 0.000 0.322 72 H C 0.716 175.989 175.328 -0.092 0.000 1.055 72 H CA -0.270 55.702 56.048 -0.126 0.000 1.231 72 H CB 1.400 31.093 29.762 -0.115 0.000 1.417 72 H HN -0.006 nan 8.280 nan 0.000 0.472 73 E N 2.557 122.774 120.200 0.029 0.000 2.153 73 E HA -0.182 4.169 4.350 0.001 0.000 0.194 73 E C 1.051 177.649 176.600 -0.002 0.000 0.988 73 E CA 1.366 57.768 56.400 0.002 0.000 0.811 73 E CB 0.238 29.940 29.700 0.004 0.000 0.746 73 E HN 0.712 nan 8.360 nan 0.000 0.466 74 E N -0.739 119.478 120.200 0.029 0.000 2.153 74 E HA -0.157 4.193 4.350 0.001 0.000 0.194 74 E C 1.827 178.411 176.600 -0.028 0.000 0.988 74 E CA 1.335 57.735 56.400 0.001 0.000 0.811 74 E CB -0.101 29.605 29.700 0.009 0.000 0.746 74 E HN 0.309 nan 8.360 nan 0.000 0.466 75 M N -0.261 119.322 119.600 -0.028 0.000 2.193 75 M HA -0.005 4.476 4.480 0.001 0.000 0.265 75 M C 2.252 178.459 176.300 -0.156 0.000 1.071 75 M CA 1.161 56.406 55.300 -0.092 0.000 1.140 75 M CB -0.716 31.809 32.600 -0.126 0.000 1.369 75 M HN 0.151 nan 8.290 nan 0.000 0.423 76 L N -0.576 120.554 121.223 -0.155 0.000 2.127 76 L HA -0.208 4.132 4.340 0.001 0.000 0.211 76 L C 2.708 179.421 176.870 -0.262 0.000 1.089 76 L CA 1.091 55.776 54.840 -0.258 0.000 0.757 76 L CB -0.765 41.213 42.059 -0.134 0.000 0.899 76 L HN 0.340 nan 8.230 nan 0.000 0.434 77 R N 0.208 120.621 120.500 -0.144 0.000 2.091 77 R HA -0.160 4.180 4.340 0.001 0.000 0.238 77 R C 2.179 178.401 176.300 -0.130 0.000 1.136 77 R CA 1.709 57.744 56.100 -0.109 0.000 0.959 77 R CB -0.173 30.088 30.300 -0.064 0.000 0.856 77 R HN 0.169 nan 8.270 nan 0.000 0.437 78 V N 0.933 120.767 119.914 -0.134 0.000 2.307 78 V HA -0.187 3.934 4.120 0.001 0.000 0.245 78 V C 2.524 178.519 176.094 -0.166 0.000 1.045 78 V CA 1.820 64.052 62.300 -0.113 0.000 1.024 78 V CB -0.789 30.992 31.823 -0.070 0.000 0.651 78 V HN 0.547 nan 8.190 nan 0.000 0.449 79 A N 0.200 122.834 122.820 -0.311 0.000 1.883 79 A HA -0.246 4.075 4.320 0.001 0.000 0.217 79 A C 2.390 179.707 177.584 -0.445 0.000 1.186 79 A CA 1.973 53.712 52.037 -0.497 0.000 0.624 79 A CB -0.523 17.831 19.000 -1.078 0.000 0.822 79 A HN 0.508 nan 8.150 nan 0.000 0.444 80 R N -1.112 119.122 120.500 -0.443 0.000 2.096 80 R HA -0.108 4.232 4.340 0.001 0.000 0.235 80 R C 2.527 178.816 176.300 -0.018 0.000 1.127 80 R CA 1.371 57.401 56.100 -0.116 0.000 0.968 80 R CB -0.335 29.933 30.300 -0.052 0.000 0.861 80 R HN 0.600 nan 8.270 nan 0.000 0.440 81 R N 1.632 122.101 120.500 -0.053 0.000 2.073 81 R HA -0.139 4.202 4.340 0.001 0.000 0.234 81 R C 1.818 178.120 176.300 0.005 0.000 1.134 81 R CA 1.647 57.736 56.100 -0.018 0.000 0.952 81 R CB 0.035 30.316 30.300 -0.032 0.000 0.850 81 R HN 0.110 nan 8.270 nan 0.000 0.433 82 K N -0.158 120.242 120.400 -0.001 0.000 2.097 82 K HA -0.064 4.256 4.320 0.001 0.000 0.205 82 K C 2.122 178.760 176.600 0.063 0.000 1.050 82 K CA 1.217 57.521 56.287 0.028 0.000 0.938 82 K CB -0.107 32.409 32.500 0.027 0.000 0.718 82 K HN 0.223 nan 8.250 nan 0.000 0.442 83 A N 2.064 124.945 122.820 0.103 0.000 1.877 83 A HA -0.221 4.100 4.320 0.001 0.000 0.216 83 A C 2.092 179.738 177.584 0.103 0.000 1.186 83 A CA 1.680 53.809 52.037 0.154 0.000 0.620 83 A CB -0.387 18.793 19.000 0.301 0.000 0.822 83 A HN 0.222 nan 8.150 nan 0.000 0.443 84 K N -0.092 120.360 120.400 0.086 0.000 2.026 84 K HA -0.200 4.120 4.320 0.001 0.000 0.208 84 K C 1.874 178.502 176.600 0.046 0.000 1.048 84 K CA 1.749 58.073 56.287 0.061 0.000 0.929 84 K CB -0.219 32.310 32.500 0.049 0.000 0.713 84 K HN 0.632 nan 8.250 nan 0.000 0.439 85 E N -0.060 120.164 120.200 0.040 0.000 2.153 85 E HA -0.177 4.173 4.350 0.001 0.000 0.194 85 E C 1.716 178.336 176.600 0.034 0.000 0.988 85 E CA 1.042 57.461 56.400 0.031 0.000 0.811 85 E CB 0.036 29.752 29.700 0.026 0.000 0.746 85 E HN 0.276 nan 8.360 nan 0.000 0.466 86 R N 0.451 120.977 120.500 0.043 0.000 2.359 86 R HA 0.121 4.461 4.340 0.001 0.000 0.231 86 R C -0.088 176.237 176.300 0.041 0.000 0.913 86 R CA -0.062 56.063 56.100 0.042 0.000 1.075 86 R CB 0.226 30.556 30.300 0.049 0.000 1.087 86 R HN 0.062 nan 8.270 nan 0.000 0.515 87 N N 0.809 119.534 118.700 0.042 0.000 2.735 87 N HA -0.188 4.552 4.740 0.001 0.000 0.248 87 N C -0.964 174.571 175.510 0.041 0.000 1.083 87 N CA 0.943 54.016 53.050 0.038 0.000 0.703 87 N CB -1.278 37.225 38.487 0.028 0.000 1.005 87 N HN 0.275 nan 8.380 nan 0.000 0.550 88 L N 0.526 121.783 121.223 0.056 0.000 2.295 88 L HA 0.311 4.652 4.340 0.001 0.000 0.285 88 L C 0.755 177.659 176.870 0.057 0.000 1.035 88 L CA -0.494 54.380 54.840 0.057 0.000 0.806 88 L CB 1.310 43.414 42.059 0.075 0.000 1.214 88 L HN -0.168 nan 8.230 nan 0.000 0.426 89 K N 5.382 125.801 120.400 0.032 0.000 2.268 89 K HA 0.597 4.917 4.320 0.001 0.000 0.276 89 K C -0.960 175.626 176.600 -0.024 0.000 1.080 89 K CA -0.104 56.193 56.287 0.016 0.000 0.910 89 K CB 0.989 33.495 32.500 0.010 0.000 1.163 89 K HN 0.444 nan 8.250 nan 0.000 0.465 90 I N 1.560 122.091 120.570 -0.065 0.000 2.582 90 I HA 0.144 4.315 4.170 0.001 0.000 0.292 90 I C -0.341 175.592 176.117 -0.307 0.000 1.066 90 I CA -0.817 60.329 61.300 -0.256 0.000 1.053 90 I CB 2.405 40.099 38.000 -0.510 0.000 1.241 90 I HN 0.533 nan 8.210 nan 0.000 0.421 91 E N 5.767 125.791 120.200 -0.294 0.000 2.044 91 E HA 0.333 4.683 4.350 0.001 0.000 0.282 91 E C -1.587 174.861 176.600 -0.253 0.000 1.031 91 E CA -0.449 55.854 56.400 -0.161 0.000 0.824 91 E CB 0.601 30.271 29.700 -0.050 0.000 1.076 91 E HN 0.286 nan 8.360 nan 0.000 0.395 92 F N 4.783 124.760 119.950 0.045 0.000 2.410 92 F HA 0.390 4.917 4.527 0.001 0.000 0.349 92 F C -0.085 175.739 175.800 0.041 0.000 1.117 92 F CA -0.523 57.499 58.000 0.037 0.000 1.104 92 F CB 0.910 39.926 39.000 0.026 0.000 1.122 92 F HN 0.345 nan 8.300 nan 0.000 0.483 93 L N 3.225 124.586 121.223 0.229 0.000 2.370 93 L HA 0.489 4.829 4.340 0.001 0.000 0.266 93 L C -0.515 176.421 176.870 0.110 0.000 1.002 93 L CA -1.089 53.842 54.840 0.151 0.000 0.818 93 L CB 1.860 44.011 42.059 0.154 0.000 1.325 93 L HN 0.419 nan 8.230 nan 0.000 0.418 94 Q N 1.606 121.443 119.800 0.061 0.000 2.241 94 Q HA 0.759 5.099 4.340 0.001 0.000 0.254 94 Q C -0.591 175.403 176.000 -0.009 0.000 0.917 94 Q CA -0.170 55.639 55.803 0.009 0.000 0.919 94 Q CB 2.049 30.780 28.738 -0.010 0.000 1.237 94 Q HN 0.864 nan 8.270 nan 0.000 0.434 95 G N 2.611 111.384 108.800 -0.046 0.000 2.328 95 G HA2 0.052 4.012 3.960 0.001 0.000 0.299 95 G HA3 0.052 4.012 3.960 0.001 0.000 0.299 95 G C -1.875 172.981 174.900 -0.073 0.000 1.435 95 G CA -0.787 44.281 45.100 -0.054 0.000 0.865 95 G HN 0.544 nan 8.290 nan 0.000 0.601 96 D N 0.195 120.553 120.400 -0.070 0.000 2.264 96 D HA 0.333 4.974 4.640 0.001 0.000 0.250 96 D C 2.010 178.286 176.300 -0.041 0.000 1.113 96 D CA 0.155 54.122 54.000 -0.056 0.000 0.871 96 D CB 1.864 42.638 40.800 -0.044 0.000 1.167 96 D HN 0.741 nan 8.370 nan 0.000 0.447 97 V N 2.856 122.757 119.914 -0.022 0.000 2.594 97 V HA -0.169 3.952 4.120 0.001 0.000 0.253 97 V C 2.019 178.037 176.094 -0.126 0.000 1.069 97 V CA 1.144 63.412 62.300 -0.054 0.000 1.082 97 V CB -0.802 30.987 31.823 -0.056 0.000 0.680 97 V HN 0.565 nan 8.190 nan 0.000 0.469 98 L N -0.049 121.094 121.223 -0.132 0.000 2.552 98 L HA 0.110 4.450 4.340 0.001 0.000 0.227 98 L C 2.079 178.876 176.870 -0.122 0.000 1.146 98 L CA 1.058 55.798 54.840 -0.166 0.000 0.858 98 L CB -0.443 41.540 42.059 -0.125 0.000 0.969 98 L HN 0.429 nan 8.230 nan 0.000 0.451 99 E N 0.381 120.521 120.200 -0.100 0.000 2.603 99 E HA 0.168 4.518 4.350 0.001 0.000 0.211 99 E C 0.458 176.978 176.600 -0.135 0.000 0.995 99 E CA -0.317 56.021 56.400 -0.102 0.000 0.990 99 E CB 0.512 30.162 29.700 -0.083 0.000 1.036 99 E HN 0.421 nan 8.360 nan 0.000 0.475 100 I N -1.794 118.695 120.570 -0.134 0.000 2.892 100 I HA 0.240 4.410 4.170 0.001 0.000 0.287 100 I C 0.579 176.547 176.117 -0.247 0.000 1.205 100 I CA -0.037 61.138 61.300 -0.209 0.000 1.409 100 I CB 0.901 38.884 38.000 -0.028 0.000 1.367 100 I HN -0.151 nan 8.210 nan 0.000 0.597 101 A N 4.662 127.217 122.820 -0.442 0.000 2.568 101 A HA 0.460 4.780 4.320 0.001 0.000 0.287 101 A C -0.212 177.230 177.584 -0.236 0.000 0.967 101 A CA -0.465 51.405 52.037 -0.279 0.000 1.004 101 A CB -0.337 18.521 19.000 -0.236 0.000 1.233 101 A HN 0.610 nan 8.150 nan 0.000 0.513 102 F N 1.409 121.390 119.950 0.052 0.000 2.518 102 F HA 0.338 4.865 4.527 0.001 0.000 0.359 102 F C 0.782 176.613 175.800 0.052 0.000 1.118 102 F CA 0.375 58.431 58.000 0.092 0.000 1.287 102 F CB 0.790 39.945 39.000 0.258 0.000 1.132 102 F HN -0.049 nan 8.300 nan 0.000 0.587 103 K N 2.598 123.120 120.400 0.205 0.000 2.507 103 K HA 0.213 4.534 4.320 0.001 0.000 0.253 103 K C -0.561 176.080 176.600 0.069 0.000 0.969 103 K CA -0.791 55.556 56.287 0.100 0.000 0.908 103 K CB 0.904 33.430 32.500 0.044 0.000 1.127 103 K HN 0.634 nan 8.250 nan 0.000 0.437 104 N N 2.162 120.907 118.700 0.074 0.000 2.686 104 N HA -0.250 4.491 4.740 0.001 0.000 0.261 104 N C 0.149 175.651 175.510 -0.014 0.000 1.001 104 N CA 1.215 54.290 53.050 0.041 0.000 0.764 104 N CB -0.714 37.785 38.487 0.020 0.000 0.898 104 N HN 0.774 nan 8.380 nan 0.000 0.544 105 E N -1.150 119.016 120.200 -0.056 0.000 2.676 105 E HA 0.162 4.513 4.350 0.001 0.000 0.225 105 E C -0.676 175.601 176.600 -0.538 0.000 0.944 105 E CA -0.358 55.874 56.400 -0.280 0.000 1.156 105 E CB 0.475 29.965 29.700 -0.351 0.000 1.117 105 E HN 0.216 nan 8.360 nan 0.000 0.523 106 F N 1.443 121.356 119.950 -0.060 0.000 2.532 106 F HA 0.325 4.853 4.527 0.001 0.000 0.321 106 F C 0.883 176.645 175.800 -0.064 0.000 1.089 106 F CA -1.052 56.895 58.000 -0.088 0.000 0.926 106 F CB 1.881 40.808 39.000 -0.121 0.000 1.168 106 F HN -0.205 nan 8.300 nan 0.000 0.459 107 D N 1.535 121.991 120.400 0.093 0.000 2.234 107 D HA 0.173 4.814 4.640 0.001 0.000 0.205 107 D C 0.367 176.646 176.300 -0.034 0.000 0.962 107 D CA 0.849 54.845 54.000 -0.007 0.000 0.855 107 D CB 0.395 41.145 40.800 -0.083 0.000 0.951 107 D HN 0.417 nan 8.370 nan 0.000 0.500 108 A N -0.092 122.721 122.820 -0.012 0.000 2.594 108 A HA 0.566 4.886 4.320 0.001 0.000 0.295 108 A C -1.336 176.263 177.584 0.026 0.000 1.071 108 A CA -0.564 51.465 52.037 -0.014 0.000 0.685 108 A CB 1.883 20.769 19.000 -0.189 0.000 1.285 108 A HN -0.106 nan 8.150 nan 0.000 0.405 109 V N 1.466 121.434 119.914 0.090 0.000 2.638 109 V HA 0.789 4.909 4.120 0.001 0.000 0.306 109 V C 0.058 176.224 176.094 0.120 0.000 1.052 109 V CA 0.009 62.348 62.300 0.064 0.000 0.885 109 V CB 2.006 33.917 31.823 0.146 0.000 0.999 109 V HN 1.294 nan 8.190 nan 0.000 0.424 110 T N 1.893 116.432 114.554 -0.025 0.000 2.916 110 T HA 0.840 5.191 4.350 0.001 0.000 0.292 110 T C -0.674 173.883 174.700 -0.239 0.000 1.055 110 T CA -0.740 61.187 62.100 -0.290 0.000 1.009 110 T CB 2.156 70.697 68.868 -0.544 0.000 1.118 110 T HN 0.666 nan 8.240 nan 0.000 0.497 111 M N 2.774 122.123 119.600 -0.419 0.000 2.150 111 M HA 0.534 5.015 4.480 0.001 0.000 0.255 111 M C -2.222 173.943 176.300 -0.225 0.000 0.963 111 M CA -0.666 54.558 55.300 -0.127 0.000 1.033 111 M CB 0.628 33.316 32.600 0.147 0.000 2.007 111 M HN 0.630 nan 8.290 nan 0.000 0.462 112 F N 4.497 124.530 119.950 0.139 0.000 2.397 112 F HA 0.603 5.131 4.527 0.001 0.000 0.331 112 F C 0.131 176.067 175.800 0.226 0.000 1.090 112 F CA -0.263 57.826 58.000 0.148 0.000 1.065 112 F CB 0.996 40.091 39.000 0.159 0.000 1.184 112 F HN 0.582 nan 8.300 nan 0.000 0.499 113 F N 2.055 122.112 119.950 0.178 0.000 2.860 113 F HA -0.294 4.233 4.527 0.001 0.000 0.355 113 F C 0.733 176.573 175.800 0.068 0.000 1.024 113 F CA 0.363 58.404 58.000 0.069 0.000 1.160 113 F CB -1.684 37.355 39.000 0.065 0.000 1.422 113 F HN 0.562 nan 8.300 nan 0.000 0.766 114 S N -0.974 114.712 115.700 -0.023 0.000 3.358 114 S HA -0.305 4.166 4.470 0.001 0.000 0.309 114 S C 1.329 175.955 174.600 0.043 0.000 1.247 114 S CA 1.320 59.492 58.200 -0.048 0.000 0.961 114 S CB -1.727 61.306 63.200 -0.277 0.000 1.074 114 S HN 0.811 nan 8.310 nan 0.000 0.625 115 T N 1.954 116.596 114.554 0.146 0.000 2.977 115 T HA -0.030 4.320 4.350 0.001 0.000 0.271 115 T C 1.801 176.696 174.700 0.325 0.000 1.105 115 T CA 1.299 63.562 62.100 0.271 0.000 1.116 115 T CB -0.565 68.453 68.868 0.250 0.000 0.878 115 T HN 0.884 nan 8.240 nan 0.000 0.509 116 I N -1.112 119.625 120.570 0.278 0.000 2.700 116 I HA -0.072 4.098 4.170 0.001 0.000 0.261 116 I C 2.111 178.393 176.117 0.276 0.000 1.219 116 I CA 1.319 62.817 61.300 0.330 0.000 1.463 116 I CB -0.736 37.325 38.000 0.101 0.000 1.092 116 I HN 0.169 nan 8.210 nan 0.000 0.452 117 M N -0.207 119.473 119.600 0.134 0.000 2.460 117 M HA -0.118 4.363 4.480 0.001 0.000 0.263 117 M C 1.580 177.786 176.300 -0.156 0.000 1.071 117 M CA 1.632 56.946 55.300 0.022 0.000 1.096 117 M CB -0.381 32.149 32.600 -0.116 0.000 1.408 117 M HN 0.250 nan 8.290 nan 0.000 0.463 118 Y N -0.945 119.222 120.300 -0.223 0.000 2.561 118 Y HA 0.023 4.574 4.550 0.001 0.000 0.291 118 Y C 0.053 175.596 175.900 -0.594 0.000 1.141 118 Y CA 0.464 58.292 58.100 -0.454 0.000 1.303 118 Y CB 0.046 38.116 38.460 -0.651 0.000 1.015 118 Y HN -0.036 nan 8.280 nan 0.000 0.547 119 F N 0.476 120.535 119.950 0.182 0.000 2.469 119 F HA 0.298 4.825 4.527 0.001 0.000 0.332 119 F C 0.251 176.133 175.800 0.137 0.000 1.103 119 F CA -2.200 55.869 58.000 0.114 0.000 0.979 119 F CB 0.613 39.626 39.000 0.023 0.000 1.137 119 F HN -0.082 nan 8.300 nan 0.000 0.463 120 D N 0.343 120.896 120.400 0.255 0.000 2.414 120 D HA 0.057 4.698 4.640 0.001 0.000 0.251 120 D C 1.099 177.538 176.300 0.232 0.000 1.252 120 D CA -0.423 53.691 54.000 0.191 0.000 0.999 120 D CB 0.358 41.213 40.800 0.093 0.000 1.093 120 D HN 0.704 nan 8.370 nan 0.000 0.515 121 E N -0.624 119.701 120.200 0.208 0.000 2.070 121 E HA -0.304 4.046 4.350 0.001 0.000 0.197 121 E C 1.499 178.133 176.600 0.057 0.000 1.004 121 E CA 1.511 58.012 56.400 0.168 0.000 0.805 121 E CB 0.065 29.854 29.700 0.149 0.000 0.744 121 E HN 0.459 nan 8.360 nan 0.000 0.451 122 E N 0.844 121.073 120.200 0.049 0.000 2.051 122 E HA -0.177 4.174 4.350 0.001 0.000 0.192 122 E C 1.788 178.367 176.600 -0.036 0.000 0.991 122 E CA 1.482 57.891 56.400 0.014 0.000 0.799 122 E CB -0.215 29.499 29.700 0.023 0.000 0.748 122 E HN 0.308 nan 8.360 nan 0.000 0.449 123 D N -0.340 120.056 120.400 -0.007 0.000 2.178 123 D HA -0.090 4.551 4.640 0.001 0.000 0.202 123 D C 1.803 177.949 176.300 -0.257 0.000 0.974 123 D CA 0.393 54.358 54.000 -0.060 0.000 0.841 123 D CB -0.096 40.783 40.800 0.132 0.000 0.953 123 D HN 0.062 nan 8.370 nan 0.000 0.478 124 L N 0.990 122.068 121.223 -0.242 0.000 2.093 124 L HA -0.050 4.290 4.340 0.001 0.000 0.208 124 L C 2.139 178.538 176.870 -0.786 0.000 1.085 124 L CA 1.486 55.972 54.840 -0.589 0.000 0.755 124 L CB -0.182 41.559 42.059 -0.529 0.000 0.904 124 L HN -0.142 nan 8.230 nan 0.000 0.435 125 R N -0.580 119.684 120.500 -0.393 0.000 2.092 125 R HA -0.187 4.154 4.340 0.001 0.000 0.231 125 R C 2.293 178.325 176.300 -0.446 0.000 1.119 125 R CA 1.500 57.449 56.100 -0.252 0.000 0.970 125 R CB -0.332 29.992 30.300 0.041 0.000 0.864 125 R HN 0.342 nan 8.270 nan 0.000 0.440 126 K N 0.933 121.127 120.400 -0.343 0.000 2.057 126 K HA -0.164 4.157 4.320 0.001 0.000 0.207 126 K C 2.086 178.435 176.600 -0.418 0.000 1.049 126 K CA 1.033 57.127 56.287 -0.322 0.000 0.931 126 K CB -0.093 32.274 32.500 -0.222 0.000 0.714 126 K HN 0.013 nan 8.250 nan 0.000 0.440 127 L N 0.699 121.609 121.223 -0.521 0.000 1.994 127 L HA -0.133 4.208 4.340 0.001 0.000 0.208 127 L C 1.946 178.563 176.870 -0.422 0.000 1.071 127 L CA 1.744 56.265 54.840 -0.532 0.000 0.745 127 L CB -0.698 40.921 42.059 -0.734 0.000 0.892 127 L HN 0.108 nan 8.230 nan 0.000 0.431 128 F N -0.491 119.123 119.950 -0.561 0.000 2.161 128 F HA -0.163 4.364 4.527 0.001 0.000 0.300 128 F C 3.014 178.311 175.800 -0.838 0.000 1.089 128 F CA 1.245 58.877 58.000 -0.612 0.000 1.282 128 F CB -1.661 37.077 39.000 -0.436 0.000 1.010 128 F HN 0.242 nan 8.300 nan 0.000 0.485 129 S N -0.241 114.930 115.700 -0.883 0.000 2.368 129 S HA -0.143 4.328 4.470 0.001 0.000 0.225 129 S C 2.223 176.619 174.600 -0.340 0.000 1.030 129 S CA 1.062 58.842 58.200 -0.699 0.000 0.999 129 S CB -0.102 62.771 63.200 -0.545 0.000 0.844 129 S HN 0.148 nan 8.310 nan 0.000 0.459 130 K N 0.926 121.151 120.400 -0.292 0.000 2.097 130 K HA 0.051 4.371 4.320 0.001 0.000 0.205 130 K C 2.126 178.651 176.600 -0.125 0.000 1.050 130 K CA 0.843 57.025 56.287 -0.175 0.000 0.938 130 K CB -0.986 31.413 32.500 -0.168 0.000 0.718 130 K HN 0.339 nan 8.250 nan 0.000 0.442 131 V N 1.719 121.521 119.914 -0.187 0.000 2.307 131 V HA -0.213 3.908 4.120 0.001 0.000 0.245 131 V C 2.494 178.558 176.094 -0.050 0.000 1.045 131 V CA 1.891 64.111 62.300 -0.134 0.000 1.024 131 V CB -0.770 30.850 31.823 -0.339 0.000 0.651 131 V HN 0.273 nan 8.190 nan 0.000 0.449 132 A N -0.273 122.433 122.820 -0.190 0.000 1.908 132 A HA -0.261 4.060 4.320 0.001 0.000 0.218 132 A C 2.132 179.682 177.584 -0.057 0.000 1.181 132 A CA 1.956 53.872 52.037 -0.202 0.000 0.627 132 A CB -0.485 18.254 19.000 -0.435 0.000 0.818 132 A HN 0.648 nan 8.150 nan 0.000 0.445 133 E N -0.428 119.739 120.200 -0.056 0.000 2.204 133 E HA -0.037 4.313 4.350 0.001 0.000 0.194 133 E C 2.028 178.669 176.600 0.068 0.000 0.989 133 E CA 0.725 57.124 56.400 -0.002 0.000 0.824 133 E CB -0.205 29.484 29.700 -0.018 0.000 0.756 133 E HN 0.639 nan 8.360 nan 0.000 0.477 134 A N 0.834 123.722 122.820 0.114 0.000 2.123 134 A HA 0.069 4.389 4.320 0.001 0.000 0.214 134 A C 1.103 178.823 177.584 0.226 0.000 1.152 134 A CA 0.126 52.306 52.037 0.239 0.000 0.728 134 A CB -0.031 19.154 19.000 0.307 0.000 0.814 134 A HN 0.049 nan 8.150 nan 0.000 0.464 135 L N 0.769 122.088 121.223 0.159 0.000 2.371 135 L HA 0.218 4.558 4.340 0.001 0.000 0.272 135 L C 0.229 177.157 176.870 0.095 0.000 1.124 135 L CA -0.453 54.478 54.840 0.151 0.000 0.816 135 L CB 1.089 43.252 42.059 0.174 0.000 1.129 135 L HN 0.181 nan 8.230 nan 0.000 0.448 136 K N 2.798 123.242 120.400 0.073 0.000 2.126 136 K HA 0.290 4.611 4.320 0.001 0.000 0.257 136 K C -2.312 174.315 176.600 0.045 0.000 1.007 136 K CA -1.652 54.656 56.287 0.035 0.000 0.928 136 K CB 0.314 32.819 32.500 0.008 0.000 1.013 136 K HN 0.255 nan 8.250 nan 0.000 0.473 137 P HA -0.081 nan 4.420 nan 0.000 0.262 137 P C 0.431 177.754 177.300 0.038 0.000 1.182 137 P CA 0.977 64.098 63.100 0.036 0.000 0.761 137 P CB 0.404 32.117 31.700 0.021 0.000 0.795 138 G N 1.958 110.789 108.800 0.053 0.000 2.179 138 G HA2 -0.189 3.772 3.960 0.001 0.000 0.260 138 G HA3 -0.189 3.772 3.960 0.001 0.000 0.260 138 G C 0.673 175.605 174.900 0.054 0.000 0.977 138 G CA -0.098 45.032 45.100 0.050 0.000 0.641 138 G HN 0.886 nan 8.290 nan 0.000 0.533 139 G N -0.956 107.883 108.800 0.066 0.000 2.634 139 G HA2 0.683 4.643 3.960 0.001 0.000 0.255 139 G HA3 0.683 4.643 3.960 0.001 0.000 0.255 139 G C 0.219 175.177 174.900 0.095 0.000 1.205 139 G CA 0.512 45.651 45.100 0.064 0.000 0.884 139 G HN 1.641 nan 8.290 nan 0.000 0.549 140 V N -2.118 117.847 119.914 0.085 0.000 2.823 140 V HA 0.812 4.933 4.120 0.001 0.000 0.312 140 V C -1.119 175.050 176.094 0.125 0.000 1.072 140 V CA -1.341 61.010 62.300 0.086 0.000 0.937 140 V CB 1.791 33.660 31.823 0.077 0.000 1.013 140 V HN 0.668 nan 8.190 nan 0.000 0.430 141 F N 4.438 124.293 119.950 -0.159 0.000 2.458 141 F HA 0.864 5.391 4.527 0.001 0.000 0.336 141 F C -0.756 174.927 175.800 -0.194 0.000 1.114 141 F CA -1.657 56.231 58.000 -0.187 0.000 0.987 141 F CB 1.271 40.065 39.000 -0.343 0.000 1.130 141 F HN 0.549 nan 8.300 nan 0.000 0.458 142 I N 5.225 125.345 120.570 -0.750 0.000 2.499 142 I HA 0.427 4.597 4.170 0.001 0.000 0.288 142 I C -0.602 175.053 176.117 -0.770 0.000 1.048 142 I CA -0.506 60.432 61.300 -0.602 0.000 1.062 142 I CB 2.303 40.166 38.000 -0.228 0.000 1.238 142 I HN 0.623 nan 8.210 nan 0.000 0.426 143 T N 4.497 118.734 114.554 -0.529 0.000 2.956 143 T HA 0.348 4.699 4.350 0.001 0.000 0.312 143 T C -1.911 172.723 174.700 -0.110 0.000 1.151 143 T CA -0.686 61.209 62.100 -0.341 0.000 1.024 143 T CB 1.331 70.010 68.868 -0.316 0.000 1.140 143 T HN 0.760 nan 8.240 nan 0.000 0.473 144 D N 2.983 123.220 120.400 -0.271 0.000 2.342 144 D HA 0.663 5.303 4.640 0.001 0.000 0.243 144 D C -0.662 175.590 176.300 -0.081 0.000 1.019 144 D CA -0.544 53.112 54.000 -0.574 0.000 0.864 144 D CB 1.792 41.642 40.800 -1.584 0.000 1.315 144 D HN 0.553 nan 8.370 nan 0.000 0.468 145 F N -2.608 117.176 119.950 -0.276 0.000 2.668 145 F HA 0.642 5.169 4.527 0.001 0.000 0.309 145 F C -3.127 172.601 175.800 -0.120 0.000 1.117 145 F CA -2.154 55.770 58.000 -0.127 0.000 0.951 145 F CB 1.693 40.697 39.000 0.007 0.000 1.323 145 F HN 0.056 nan 8.300 nan 0.000 0.451 146 P HA 0.211 nan 4.420 nan 0.000 0.280 146 P C -0.382 176.924 177.300 0.010 0.000 1.272 146 P CA -0.355 62.645 63.100 -0.168 0.000 0.819 146 P CB 1.977 33.602 31.700 -0.125 0.000 1.122 156 P HA 0.584 nan 4.420 nan 0.000 0.279 156 P C -0.945 176.435 177.300 0.133 0.000 1.239 156 P CA -0.196 62.983 63.100 0.132 0.000 0.789 156 P CB 1.898 33.610 31.700 0.020 0.000 0.933 157 V N 3.091 123.121 119.914 0.194 0.000 2.495 157 V HA 0.298 4.418 4.120 0.001 0.000 0.298 157 V C 0.248 176.507 176.094 0.276 0.000 1.031 157 V CA -0.654 61.761 62.300 0.192 0.000 0.871 157 V CB 2.015 33.943 31.823 0.176 0.000 0.988 157 V HN 0.335 nan 8.190 nan 0.000 0.432 158 V N 4.860 124.920 119.914 0.244 0.000 2.628 158 V HA 0.705 4.825 4.120 0.001 0.000 0.306 158 V C -0.639 175.679 176.094 0.372 0.000 1.045 158 V CA -0.419 62.036 62.300 0.258 0.000 0.905 158 V CB 1.882 33.773 31.823 0.113 0.000 0.997 158 V HN 0.997 nan 8.190 nan 0.000 0.436 159 W N 3.331 124.638 121.300 0.012 0.000 2.988 159 W HA 0.630 5.291 4.660 0.001 0.000 0.355 159 W C -1.621 174.892 176.519 -0.010 0.000 1.233 159 W CA -1.003 56.343 57.345 0.002 0.000 1.176 159 W CB 1.581 31.043 29.460 0.003 0.000 1.477 159 W HN 0.643 nan 8.180 nan 0.000 0.582 160 N N 0.218 118.980 118.700 0.104 0.000 2.494 160 N HA 0.507 5.247 4.740 0.001 0.000 0.270 160 N C -0.974 174.527 175.510 -0.015 0.000 1.285 160 N CA -0.553 52.439 53.050 -0.097 0.000 0.812 160 N CB 3.205 41.666 38.487 -0.043 0.000 1.557 160 N HN 0.447 nan 8.380 nan 0.000 0.487 161 E N -0.168 119.972 120.200 -0.101 0.000 2.446 161 E HA 0.385 4.735 4.350 0.001 0.000 0.269 161 E C -1.280 175.304 176.600 -0.026 0.000 0.977 161 E CA -0.529 55.857 56.400 -0.024 0.000 0.854 161 E CB 2.095 31.774 29.700 -0.036 0.000 1.545 161 E HN 0.664 nan 8.360 nan 0.000 0.448 162 Q N 0.730 120.538 119.800 0.013 0.000 2.295 162 Q HA 0.363 4.704 4.340 0.001 0.000 0.268 162 Q C -1.654 174.380 176.000 0.056 0.000 1.010 162 Q CA -0.461 55.358 55.803 0.026 0.000 0.856 162 Q CB 2.031 30.782 28.738 0.023 0.000 1.349 162 Q HN 0.304 nan 8.270 nan 0.000 0.412 163 K N 2.968 123.419 120.400 0.085 0.000 2.507 163 K HA 0.541 4.861 4.320 0.001 0.000 0.253 163 K C 0.259 176.907 176.600 0.079 0.000 0.969 163 K CA 0.520 56.865 56.287 0.098 0.000 0.908 163 K CB 0.753 33.355 32.500 0.170 0.000 1.127 163 K HN 0.870 nan 8.250 nan 0.000 0.437 164 G N 3.608 112.438 108.800 0.050 0.000 2.561 164 G HA2 -0.358 3.602 3.960 0.001 0.000 0.289 164 G HA3 -0.358 3.602 3.960 0.001 0.000 0.289 164 G C 0.477 175.401 174.900 0.039 0.000 1.169 164 G CA 0.431 45.555 45.100 0.040 0.000 0.980 164 G HN 0.732 nan 8.290 nan 0.000 0.550 165 E N 1.747 121.971 120.200 0.041 0.000 2.489 165 E HA 0.150 4.500 4.350 0.001 0.000 0.193 165 E C 0.481 177.103 176.600 0.037 0.000 1.057 165 E CA 0.229 56.649 56.400 0.033 0.000 0.866 165 E CB 0.197 29.915 29.700 0.029 0.000 0.916 165 E HN 0.598 nan 8.360 nan 0.000 0.500 166 E N 1.576 121.811 120.200 0.058 0.000 2.227 166 E HA 0.243 4.594 4.350 0.001 0.000 0.282 166 E C -0.533 176.084 176.600 0.029 0.000 1.015 166 E CA -0.179 56.254 56.400 0.055 0.000 0.823 166 E CB 1.315 31.086 29.700 0.117 0.000 1.081 166 E HN -0.077 nan 8.360 nan 0.000 0.396 167 K N 2.473 122.868 120.400 -0.009 0.000 2.206 167 K HA 0.396 4.717 4.320 0.001 0.000 0.264 167 K C -1.010 175.540 176.600 -0.085 0.000 0.967 167 K CA -0.838 55.428 56.287 -0.035 0.000 0.844 167 K CB 1.099 33.579 32.500 -0.032 0.000 1.099 167 K HN 0.133 nan 8.250 nan 0.000 0.441 168 L N 2.875 124.027 121.223 -0.119 0.000 2.296 168 L HA 0.353 4.693 4.340 0.001 0.000 0.286 168 L C -0.744 175.984 176.870 -0.237 0.000 1.023 168 L CA -0.611 54.108 54.840 -0.201 0.000 0.812 168 L CB 1.831 43.740 42.059 -0.250 0.000 1.223 168 L HN 0.311 nan 8.230 nan 0.000 0.421 169 V N 5.337 125.114 119.914 -0.229 0.000 2.384 169 V HA 0.504 4.625 4.120 0.001 0.000 0.287 169 V C -0.038 175.876 176.094 -0.299 0.000 1.020 169 V CA -0.419 61.743 62.300 -0.230 0.000 0.850 169 V CB 1.547 33.287 31.823 -0.137 0.000 0.987 169 V HN 0.502 nan 8.190 nan 0.000 0.436 170 I N 5.551 125.838 120.570 -0.473 0.000 2.433 170 I HA 0.562 4.733 4.170 0.001 0.000 0.292 170 I C -0.246 175.724 176.117 -0.245 0.000 1.001 170 I CA -0.361 60.631 61.300 -0.514 0.000 1.119 170 I CB 1.782 39.117 38.000 -1.108 0.000 1.289 170 I HN 0.551 nan 8.210 nan 0.000 0.438 171 M N 6.022 125.605 119.600 -0.028 0.000 2.134 171 M HA 0.438 4.919 4.480 0.001 0.000 0.310 171 M C -1.886 174.579 176.300 0.275 0.000 0.966 171 M CA -0.387 55.004 55.300 0.152 0.000 0.922 171 M CB 1.116 33.792 32.600 0.128 0.000 1.537 171 M HN 0.449 nan 8.290 nan 0.000 0.424 172 D N 5.157 125.759 120.400 0.336 0.000 2.248 172 D HA 0.644 5.284 4.640 0.001 0.000 0.246 172 D C -1.528 175.007 176.300 0.392 0.000 1.027 172 D CA 0.289 54.451 54.000 0.270 0.000 0.853 172 D CB 1.409 42.414 40.800 0.340 0.000 1.243 172 D HN 0.726 nan 8.370 nan 0.000 0.462 173 W N 0.694 121.984 121.300 -0.017 0.000 3.137 173 W HA 0.576 5.237 4.660 0.001 0.000 0.324 173 W C -1.327 175.203 176.519 0.018 0.000 1.253 173 W CA -1.155 56.199 57.345 0.015 0.000 1.183 173 W CB 1.034 30.489 29.460 -0.009 0.000 1.424 173 W HN 0.380 nan 8.180 nan 0.000 0.566 174 R N 0.966 121.572 120.500 0.178 0.000 2.837 174 R HA 0.799 5.140 4.340 0.001 0.000 0.271 174 R C -1.402 174.972 176.300 0.124 0.000 0.993 174 R CA -1.011 55.127 56.100 0.065 0.000 0.931 174 R CB 2.744 33.115 30.300 0.118 0.000 1.206 174 R HN 0.597 nan 8.270 nan 0.000 0.474 175 E N 1.433 121.670 120.200 0.060 0.000 2.220 175 E HA 0.300 4.650 4.350 0.001 0.000 0.256 175 E C -1.222 175.397 176.600 0.032 0.000 0.881 175 E CA -0.874 55.568 56.400 0.071 0.000 0.766 175 E CB 2.569 32.315 29.700 0.076 0.000 1.187 175 E HN 0.305 nan 8.360 nan 0.000 0.419 176 V N 2.906 122.839 119.914 0.032 0.000 2.532 176 V HA 0.290 4.411 4.120 0.001 0.000 0.295 176 V C -0.107 175.989 176.094 0.004 0.000 1.041 176 V CA -0.663 61.643 62.300 0.011 0.000 0.926 176 V CB 1.692 33.523 31.823 0.014 0.000 0.992 176 V HN 0.664 nan 8.190 nan 0.000 0.457 177 E N 5.395 125.589 120.200 -0.011 0.000 2.489 177 E HA 0.246 4.596 4.350 0.001 0.000 0.232 177 E C -1.884 174.703 176.600 -0.021 0.000 0.990 177 E CA -1.590 54.802 56.400 -0.013 0.000 0.768 177 E CB 1.643 31.332 29.700 -0.018 0.000 1.270 177 E HN 0.486 nan 8.360 nan 0.000 0.423 178 P HA -0.288 nan 4.420 nan 0.000 0.215 178 P C 1.323 178.611 177.300 -0.019 0.000 1.157 178 P CA 1.364 64.454 63.100 -0.015 0.000 0.874 178 P CB 0.302 32.000 31.700 -0.004 0.000 0.790 179 A N 0.286 123.098 122.820 -0.014 0.000 1.892 179 A HA -0.181 4.140 4.320 0.001 0.000 0.218 179 A C 2.207 179.778 177.584 -0.021 0.000 1.188 179 A CA 2.995 55.025 52.037 -0.012 0.000 0.631 179 A CB -1.729 17.267 19.000 -0.008 0.000 0.822 179 A HN 0.243 nan 8.150 nan 0.000 0.447 180 V N -3.911 115.986 119.914 -0.029 0.000 3.596 180 V HA 0.235 4.355 4.120 0.001 0.000 0.289 180 V C 0.432 176.484 176.094 -0.070 0.000 1.336 180 V CA 0.610 62.886 62.300 -0.039 0.000 1.137 180 V CB -1.227 30.577 31.823 -0.033 0.000 0.966 180 V HN 0.600 nan 8.190 nan 0.000 0.428 181 Q N 0.275 120.030 119.800 -0.075 0.000 2.451 181 Q HA -0.168 4.173 4.340 0.001 0.000 0.305 181 Q C -0.345 175.565 176.000 -0.149 0.000 1.345 181 Q CA 0.808 56.540 55.803 -0.118 0.000 0.854 181 Q CB -0.835 27.803 28.738 -0.166 0.000 1.162 181 Q HN 0.692 nan 8.270 nan 0.000 0.440 182 K N 0.544 120.883 120.400 -0.101 0.000 2.259 182 K HA 0.702 5.022 4.320 0.001 0.000 0.249 182 K C -0.625 175.929 176.600 -0.077 0.000 0.942 182 K CA -0.799 55.428 56.287 -0.100 0.000 0.816 182 K CB 2.193 34.649 32.500 -0.073 0.000 1.155 182 K HN 0.266 nan 8.250 nan 0.000 0.428 183 L N 1.641 122.815 121.223 -0.083 0.000 2.431 183 L HA 0.482 4.823 4.340 0.001 0.000 0.266 183 L C -1.051 175.789 176.870 -0.051 0.000 0.978 183 L CA -0.741 54.066 54.840 -0.054 0.000 0.822 183 L CB 1.537 43.562 42.059 -0.058 0.000 1.310 183 L HN 0.347 nan 8.230 nan 0.000 0.409 184 R N 4.355 124.835 120.500 -0.033 0.000 2.246 184 R HA 0.306 4.647 4.340 0.001 0.000 0.332 184 R C -1.219 175.048 176.300 -0.055 0.000 0.974 184 R CA -0.450 55.616 56.100 -0.056 0.000 0.837 184 R CB 1.082 31.342 30.300 -0.067 0.000 1.145 184 R HN 0.461 nan 8.270 nan 0.000 0.467 185 F N 3.657 123.480 119.950 -0.212 0.000 2.404 185 F HA 0.334 4.862 4.527 0.001 0.000 0.358 185 F C -0.325 175.271 175.800 -0.341 0.000 1.120 185 F CA -0.689 57.168 58.000 -0.238 0.000 1.144 185 F CB 0.701 39.599 39.000 -0.171 0.000 1.133 185 F HN 0.202 nan 8.300 nan 0.000 0.495 186 K N 6.164 125.866 120.400 -1.164 0.000 2.270 186 K HA 0.561 4.882 4.320 0.001 0.000 0.255 186 K C -0.996 174.741 176.600 -1.438 0.000 0.936 186 K CA -1.036 54.411 56.287 -1.400 0.000 0.809 186 K CB 2.592 33.895 32.500 -1.995 0.000 1.131 186 K HN 0.647 nan 8.250 nan 0.000 0.427 187 R N 3.188 123.111 120.500 -0.962 0.000 2.512 187 R HA 0.262 4.603 4.340 0.001 0.000 0.291 187 R C -1.855 174.320 176.300 -0.209 0.000 1.097 187 R CA -0.789 55.009 56.100 -0.504 0.000 0.940 187 R CB 0.912 30.956 30.300 -0.426 0.000 1.198 187 R HN 0.517 nan 8.270 nan 0.000 0.429 188 L N 5.411 126.638 121.223 0.007 0.000 2.264 188 L HA 0.441 4.781 4.340 0.001 0.000 0.289 188 L C -1.349 175.500 176.870 -0.035 0.000 1.044 188 L CA -0.245 54.626 54.840 0.052 0.000 0.807 188 L CB 1.699 43.858 42.059 0.166 0.000 1.192 188 L HN 0.428 nan 8.230 nan 0.000 0.425 189 V N 5.720 125.605 119.914 -0.048 0.000 2.357 189 V HA 0.435 4.555 4.120 0.001 0.000 0.284 189 V C -0.203 175.830 176.094 -0.101 0.000 1.018 189 V CA -0.540 61.696 62.300 -0.106 0.000 0.841 189 V CB 1.232 32.998 31.823 -0.096 0.000 0.991 189 V HN 0.761 nan 8.190 nan 0.000 0.437 190 Q N 4.754 124.468 119.800 -0.145 0.000 2.307 190 Q HA 0.614 4.955 4.340 0.001 0.000 0.262 190 Q C -0.932 174.970 176.000 -0.164 0.000 0.961 190 Q CA -0.369 55.349 55.803 -0.143 0.000 0.882 190 Q CB 2.604 31.269 28.738 -0.122 0.000 1.264 190 Q HN 0.663 nan 8.270 nan 0.000 0.446 191 I N 3.993 124.467 120.570 -0.160 0.000 2.328 191 I HA 0.205 4.375 4.170 0.001 0.000 0.287 191 I C -1.022 175.036 176.117 -0.099 0.000 1.012 191 I CA -0.787 60.414 61.300 -0.165 0.000 1.195 191 I CB 0.683 38.560 38.000 -0.206 0.000 1.350 191 I HN 0.300 nan 8.210 nan 0.000 0.464 192 L N 7.430 128.605 121.223 -0.080 0.000 2.275 192 L HA 0.454 4.794 4.340 0.001 0.000 0.288 192 L C 0.460 177.316 176.870 -0.024 0.000 1.046 192 L CA -0.103 54.706 54.840 -0.051 0.000 0.805 192 L CB 0.835 42.863 42.059 -0.051 0.000 1.193 192 L HN 0.467 nan 8.230 nan 0.000 0.426 193 R N 3.724 124.215 120.500 -0.015 0.000 2.532 193 R HA 0.324 4.665 4.340 0.001 0.000 0.272 193 R C -1.463 174.835 176.300 -0.003 0.000 1.032 193 R CA -1.597 54.503 56.100 0.001 0.000 1.089 193 R CB 0.379 30.683 30.300 0.007 0.000 1.098 193 R HN 0.343 nan 8.270 nan 0.000 0.526 194 P HA -0.201 nan 4.420 nan 0.000 0.216 194 P C 0.446 177.744 177.300 -0.003 0.000 1.154 194 P CA 1.429 64.529 63.100 0.001 0.000 0.865 194 P CB 0.088 31.791 31.700 0.006 0.000 0.789 195 N N -1.529 117.169 118.700 -0.003 0.000 2.461 195 N HA 0.046 4.786 4.740 0.001 0.000 0.188 195 N C 1.238 176.742 175.510 -0.010 0.000 1.134 195 N CA 1.033 54.080 53.050 -0.005 0.000 0.878 195 N CB -0.887 37.598 38.487 -0.003 0.000 0.972 195 N HN 0.243 nan 8.380 nan 0.000 0.456 196 G N -0.919 107.873 108.800 -0.014 0.000 2.213 196 G HA2 -0.258 3.702 3.960 0.001 0.000 0.236 196 G HA3 -0.258 3.702 3.960 0.001 0.000 0.236 196 G C -0.288 174.596 174.900 -0.026 0.000 0.991 196 G CA -0.050 45.038 45.100 -0.020 0.000 0.629 196 G HN 0.365 nan 8.290 nan 0.000 0.517 197 E N 0.238 120.426 120.200 -0.021 0.000 2.413 197 E HA 0.447 4.797 4.350 0.001 0.000 0.263 197 E C 0.175 176.753 176.600 -0.037 0.000 1.015 197 E CA 0.221 56.605 56.400 -0.027 0.000 0.916 197 E CB 1.949 31.639 29.700 -0.017 0.000 0.947 197 E HN 0.779 nan 8.360 nan 0.000 0.440 198 V N 2.326 122.208 119.914 -0.053 0.000 2.962 198 V HA 0.497 4.617 4.120 0.001 0.000 0.313 198 V C -1.097 174.934 176.094 -0.105 0.000 1.099 198 V CA -0.714 61.541 62.300 -0.076 0.000 0.971 198 V CB 2.045 33.818 31.823 -0.083 0.000 1.028 198 V HN 0.545 nan 8.190 nan 0.000 0.430 199 K N 3.627 123.945 120.400 -0.138 0.000 2.371 199 K HA 0.874 5.194 4.320 0.001 0.000 0.251 199 K C -1.113 175.285 176.600 -0.337 0.000 0.934 199 K CA -0.504 55.639 56.287 -0.240 0.000 0.798 199 K CB 2.216 34.620 32.500 -0.161 0.000 1.204 199 K HN 0.969 nan 8.250 nan 0.000 0.427 200 A N 2.773 125.274 122.820 -0.531 0.000 2.414 200 A HA 0.823 5.143 4.320 0.001 0.000 0.306 200 A C -1.604 175.559 177.584 -0.702 0.000 1.054 200 A CA -0.600 51.172 52.037 -0.442 0.000 0.724 200 A CB 0.634 19.488 19.000 -0.242 0.000 1.267 200 A HN 0.541 nan 8.150 nan 0.000 0.418 201 F N 0.773 120.676 119.950 -0.078 0.000 2.565 201 F HA 0.608 5.135 4.527 0.001 0.000 0.313 201 F C -0.447 175.312 175.800 -0.068 0.000 1.091 201 F CA -0.729 57.233 58.000 -0.063 0.000 0.915 201 F CB 2.338 41.299 39.000 -0.066 0.000 1.208 201 F HN 0.453 nan 8.300 nan 0.000 0.453 202 L N 3.965 125.261 121.223 0.122 0.000 2.298 202 L HA 0.715 5.055 4.340 0.001 0.000 0.284 202 L C -1.135 175.714 176.870 -0.035 0.000 1.013 202 L CA -0.520 54.333 54.840 0.021 0.000 0.824 202 L CB 1.182 43.254 42.059 0.022 0.000 1.221 202 L HN 0.388 nan 8.230 nan 0.000 0.418 203 V N 4.280 124.120 119.914 -0.123 0.000 2.546 203 V HA 0.411 4.531 4.120 0.001 0.000 0.284 203 V C -0.527 175.411 176.094 -0.261 0.000 1.050 203 V CA -0.221 61.982 62.300 -0.160 0.000 0.981 203 V CB 1.410 33.134 31.823 -0.166 0.000 0.990 203 V HN 0.824 nan 8.190 nan 0.000 0.474 204 D N 2.567 122.856 120.400 -0.184 0.000 2.337 204 D HA 0.294 4.934 4.640 0.001 0.000 0.238 204 D C -1.376 174.850 176.300 -0.123 0.000 1.331 204 D CA -0.381 53.496 54.000 -0.205 0.000 0.967 204 D CB 0.739 41.442 40.800 -0.161 0.000 1.382 204 D HN 0.467 nan 8.370 nan 0.000 0.549 205 D N 1.327 121.684 120.400 -0.073 0.000 2.350 205 D HA 0.209 4.849 4.640 0.001 0.000 0.245 205 D C -0.344 175.915 176.300 -0.067 0.000 1.036 205 D CA -0.445 53.536 54.000 -0.031 0.000 0.848 205 D CB 2.057 42.928 40.800 0.118 0.000 1.307 205 D HN 0.359 nan 8.370 nan 0.000 0.469 206 E N 2.121 122.264 120.200 -0.095 0.000 2.167 206 E HA 0.367 4.718 4.350 0.001 0.000 0.284 206 E C -0.855 175.641 176.600 -0.173 0.000 1.016 206 E CA -0.391 55.946 56.400 -0.106 0.000 0.817 206 E CB 0.604 30.255 29.700 -0.081 0.000 1.080 206 E HN 0.327 nan 8.360 nan 0.000 0.397 207 L N 3.609 124.718 121.223 -0.191 0.000 2.303 207 L HA 0.495 4.836 4.340 0.001 0.000 0.266 207 L C 0.033 176.783 176.870 -0.200 0.000 1.011 207 L CA -1.205 53.474 54.840 -0.270 0.000 0.818 207 L CB 1.871 43.742 42.059 -0.314 0.000 1.326 207 L HN 0.520 nan 8.230 nan 0.000 0.435 208 N N 1.561 120.134 118.700 -0.212 0.000 2.362 208 N HA 0.523 5.264 4.740 0.001 0.000 0.298 208 N C -1.029 174.261 175.510 -0.367 0.000 1.048 208 N CA -0.445 52.427 53.050 -0.295 0.000 0.858 208 N CB 2.634 40.940 38.487 -0.303 0.000 1.218 208 N HN 0.379 nan 8.380 nan 0.000 0.488 209 I N 2.600 122.925 120.570 -0.410 0.000 2.331 209 I HA 0.291 4.462 4.170 0.001 0.000 0.292 209 I C -0.849 175.027 176.117 -0.401 0.000 0.998 209 I CA -0.436 60.701 61.300 -0.271 0.000 1.267 209 I CB 0.315 38.233 38.000 -0.137 0.000 1.386 209 I HN 0.313 nan 8.210 nan 0.000 0.476 210 Y N 2.966 123.278 120.300 0.020 0.000 2.512 210 Y HA 0.442 4.993 4.550 0.001 0.000 0.348 210 Y C 0.584 176.549 175.900 0.108 0.000 0.990 210 Y CA -0.968 57.139 58.100 0.012 0.000 1.033 210 Y CB 2.177 40.572 38.460 -0.108 0.000 1.259 210 Y HN 0.555 nan 8.280 nan 0.000 0.461 211 T N -1.489 113.224 114.554 0.265 0.000 2.927 211 T HA 0.356 4.707 4.350 0.001 0.000 0.281 211 T C -2.285 172.546 174.700 0.219 0.000 0.998 211 T CA -2.242 59.976 62.100 0.197 0.000 1.019 211 T CB 1.856 70.782 68.868 0.097 0.000 1.061 211 T HN 0.269 nan 8.240 nan 0.000 0.518 212 P HA -0.025 nan 4.420 nan 0.000 0.215 212 P C 1.666 179.014 177.300 0.080 0.000 1.153 212 P CA 0.813 63.968 63.100 0.091 0.000 0.853 212 P CB 0.073 31.578 31.700 -0.326 0.000 0.788 213 R N 0.272 120.789 120.500 0.029 0.000 2.096 213 R HA -0.151 4.190 4.340 0.001 0.000 0.235 213 R C 2.037 178.374 176.300 0.062 0.000 1.127 213 R CA 1.486 57.607 56.100 0.035 0.000 0.968 213 R CB -0.348 29.965 30.300 0.022 0.000 0.861 213 R HN 0.189 nan 8.270 nan 0.000 0.440 214 E N -0.396 119.857 120.200 0.088 0.000 2.051 214 E HA -0.176 4.174 4.350 0.001 0.000 0.192 214 E C 1.961 178.607 176.600 0.077 0.000 0.991 214 E CA 1.701 58.166 56.400 0.109 0.000 0.799 214 E CB 0.039 29.854 29.700 0.192 0.000 0.748 214 E HN 0.159 nan 8.360 nan 0.000 0.449 215 V N 1.223 121.156 119.914 0.032 0.000 2.343 215 V HA -0.282 3.839 4.120 0.001 0.000 0.247 215 V C 2.432 178.568 176.094 0.071 0.000 1.051 215 V CA 2.079 64.374 62.300 -0.007 0.000 1.036 215 V CB -0.570 31.175 31.823 -0.131 0.000 0.654 215 V HN 0.225 nan 8.190 nan 0.000 0.451 216 R N 0.045 120.581 120.500 0.059 0.000 2.073 216 R HA -0.135 4.205 4.340 0.001 0.000 0.234 216 R C 2.290 178.622 176.300 0.053 0.000 1.134 216 R CA 1.661 57.782 56.100 0.036 0.000 0.952 216 R CB -0.330 29.983 30.300 0.022 0.000 0.850 216 R HN 0.456 nan 8.270 nan 0.000 0.433 217 L N 0.593 121.853 121.223 0.062 0.000 2.083 217 L HA -0.186 4.154 4.340 0.001 0.000 0.209 217 L C 2.370 179.297 176.870 0.094 0.000 1.083 217 L CA 1.114 55.992 54.840 0.062 0.000 0.752 217 L CB -0.304 41.791 42.059 0.059 0.000 0.899 217 L HN 0.290 nan 8.230 nan 0.000 0.433 218 L N -0.837 120.479 121.223 0.156 0.000 2.179 218 L HA -0.084 4.256 4.340 0.001 0.000 0.208 218 L C 2.744 179.863 176.870 0.415 0.000 1.096 218 L CA 0.865 55.871 54.840 0.276 0.000 0.779 218 L CB -0.551 41.693 42.059 0.307 0.000 0.922 218 L HN 0.195 nan 8.230 nan 0.000 0.443 219 A N -0.228 122.742 122.820 0.250 0.000 1.930 219 A HA -0.122 4.199 4.320 0.001 0.000 0.215 219 A C 2.068 179.788 177.584 0.228 0.000 1.176 219 A CA 0.803 52.910 52.037 0.117 0.000 0.632 219 A CB -0.272 18.600 19.000 -0.212 0.000 0.819 219 A HN 0.378 nan 8.150 nan 0.000 0.445 220 E N 0.318 120.584 120.200 0.109 0.000 2.331 220 E HA -0.182 4.168 4.350 0.001 0.000 0.199 220 E C 1.426 178.003 176.600 -0.038 0.000 1.008 220 E CA 1.039 57.476 56.400 0.061 0.000 0.843 220 E CB -0.145 29.569 29.700 0.023 0.000 0.761 220 E HN 0.604 nan 8.360 nan 0.000 0.507 221 K N -0.376 119.935 120.400 -0.148 0.000 2.432 221 K HA -0.070 4.250 4.320 0.001 0.000 0.196 221 K C 0.673 176.811 176.600 -0.770 0.000 1.038 221 K CA 0.789 56.794 56.287 -0.470 0.000 0.986 221 K CB 0.238 32.350 32.500 -0.646 0.000 0.782 221 K HN 0.223 nan 8.250 nan 0.000 0.485 222 Y N -1.502 118.710 120.300 -0.147 0.000 2.432 222 Y HA 0.270 4.820 4.550 0.001 0.000 0.252 222 Y C 0.053 175.541 175.900 -0.688 0.000 1.097 222 Y CA -0.730 57.111 58.100 -0.431 0.000 1.250 222 Y CB 0.707 38.812 38.460 -0.592 0.000 1.245 222 Y HN -0.190 nan 8.280 nan 0.000 0.522 223 F N 0.169 120.145 119.950 0.044 0.000 2.546 223 F HA 0.337 4.865 4.527 0.001 0.000 0.320 223 F C 1.381 177.177 175.800 -0.007 0.000 1.076 223 F CA -1.375 56.636 58.000 0.018 0.000 0.928 223 F CB 1.543 40.546 39.000 0.005 0.000 1.189 223 F HN -0.187 nan 8.300 nan 0.000 0.465 224 E N 1.381 121.683 120.200 0.170 0.000 2.085 224 E HA -0.167 4.183 4.350 0.001 0.000 0.194 224 E C 0.143 176.793 176.600 0.083 0.000 0.994 224 E CA 1.277 57.730 56.400 0.089 0.000 0.801 224 E CB 0.286 30.028 29.700 0.070 0.000 0.743 224 E HN 0.507 nan 8.360 nan 0.000 0.453 225 K N -0.205 120.257 120.400 0.102 0.000 2.464 225 K HA 0.402 4.722 4.320 0.001 0.000 0.253 225 K C -1.808 174.805 176.600 0.022 0.000 0.933 225 K CA -0.696 55.622 56.287 0.051 0.000 0.801 225 K CB 2.335 34.853 32.500 0.030 0.000 1.271 225 K HN -0.105 nan 8.250 nan 0.000 0.430 226 V N 3.598 123.502 119.914 -0.017 0.000 2.656 226 V HA 0.480 4.601 4.120 0.001 0.000 0.307 226 V C -0.894 175.125 176.094 -0.124 0.000 1.051 226 V CA -0.865 61.384 62.300 -0.086 0.000 0.893 226 V CB 1.948 33.739 31.823 -0.053 0.000 0.999 226 V HN 0.756 nan 8.190 nan 0.000 0.426 227 K N 4.294 124.560 120.400 -0.224 0.000 2.328 227 K HA 0.740 5.060 4.320 0.001 0.000 0.246 227 K C -1.419 174.939 176.600 -0.403 0.000 0.955 227 K CA -0.730 55.344 56.287 -0.355 0.000 0.817 227 K CB 2.857 35.010 32.500 -0.578 0.000 1.208 227 K HN 0.489 nan 8.250 nan 0.000 0.432 228 I N 2.956 123.322 120.570 -0.340 0.000 2.418 228 I HA 0.330 4.500 4.170 0.001 0.000 0.287 228 I C -1.148 174.933 176.117 -0.060 0.000 1.008 228 I CA -0.840 60.375 61.300 -0.142 0.000 1.104 228 I CB 0.697 38.683 38.000 -0.024 0.000 1.264 228 I HN 0.435 nan 8.210 nan 0.000 0.438 229 Y N 3.536 123.980 120.300 0.240 0.000 2.630 229 Y HA 0.861 5.411 4.550 0.001 0.000 0.337 229 Y C 0.611 176.705 175.900 0.322 0.000 1.051 229 Y CA -1.534 56.722 58.100 0.260 0.000 1.121 229 Y CB 2.045 40.708 38.460 0.337 0.000 1.299 229 Y HN 0.502 nan 8.280 nan 0.000 0.498 230 G N -0.037 109.000 108.800 0.395 0.000 2.659 230 G HA2 0.407 4.367 3.960 0.001 0.000 0.296 230 G HA3 0.407 4.367 3.960 0.001 0.000 0.296 230 G C -1.255 173.670 174.900 0.041 0.000 1.369 230 G CA -1.195 44.059 45.100 0.257 0.000 0.937 230 G HN 0.621 nan 8.290 nan 0.000 0.485 231 N N -0.207 118.491 118.700 -0.003 0.000 2.699 231 N HA -0.163 4.578 4.740 0.001 0.000 0.256 231 N C 0.971 176.285 175.510 -0.327 0.000 0.993 231 N CA 1.104 54.087 53.050 -0.113 0.000 0.759 231 N CB -1.112 37.315 38.487 -0.099 0.000 0.906 231 N HN 0.986 nan 8.380 nan 0.000 0.541 232 L N -3.679 117.151 121.223 -0.655 0.000 3.737 232 L HA -0.359 3.982 4.340 0.001 0.000 0.418 232 L C 0.030 176.079 176.870 -1.369 0.000 1.216 232 L CA 1.325 55.286 54.840 -1.464 0.000 0.915 232 L CB -1.368 40.290 42.059 -0.669 0.000 1.834 232 L HN 0.416 nan 8.230 nan 0.000 0.943 233 K N -0.258 119.525 120.400 -1.028 0.000 2.469 233 K HA 0.482 4.803 4.320 0.001 0.000 0.254 233 K C 0.033 176.474 176.600 -0.265 0.000 0.939 233 K CA -0.975 55.060 56.287 -0.419 0.000 0.812 233 K CB 1.728 34.087 32.500 -0.234 0.000 1.301 233 K HN 0.023 nan 8.250 nan 0.000 0.433 234 R N 2.642 122.973 120.500 -0.283 0.000 4.902 234 R HA 0.009 4.350 4.340 0.001 0.000 0.201 234 R C -0.350 175.677 176.300 -0.455 0.000 2.020 234 R CA 0.223 55.757 56.100 -0.944 0.000 1.674 234 R CB -0.431 29.428 30.300 -0.735 0.000 1.349 234 R HN 0.648 nan 8.270 nan 0.000 0.813 235 E N -0.476 119.670 120.200 -0.090 0.000 2.437 235 E HA 0.328 4.678 4.350 0.001 0.000 0.280 235 E C -1.654 175.073 176.600 0.213 0.000 1.044 235 E CA -1.105 55.377 56.400 0.136 0.000 0.826 235 E CB 1.038 30.760 29.700 0.037 0.000 1.358 235 E HN -0.044 nan 8.360 nan 0.000 0.459 236 L N 1.073 122.407 121.223 0.184 0.000 2.376 236 L HA 0.534 4.875 4.340 0.001 0.000 0.275 236 L C -1.423 175.512 176.870 0.107 0.000 0.987 236 L CA -0.119 54.822 54.840 0.168 0.000 0.828 236 L CB 2.058 44.216 42.059 0.166 0.000 1.249 236 L HN 0.650 nan 8.230 nan 0.000 0.409 237 S N 5.614 121.371 115.700 0.095 0.000 2.549 237 S HA 0.489 4.960 4.470 0.001 0.000 0.297 237 S C -1.884 172.762 174.600 0.076 0.000 1.115 237 S CA -0.940 57.299 58.200 0.065 0.000 1.059 237 S CB 1.644 64.867 63.200 0.039 0.000 1.046 237 S HN 0.551 nan 8.310 nan 0.000 0.506 238 P HA -0.157 nan 4.420 nan 0.000 0.218 238 P C 0.562 177.903 177.300 0.069 0.000 1.154 238 P CA 1.328 64.462 63.100 0.056 0.000 0.872 238 P CB 0.101 31.824 31.700 0.038 0.000 0.790 239 N N -1.233 117.502 118.700 0.057 0.000 2.268 239 N HA 0.022 4.762 4.740 0.001 0.000 0.204 239 N C -0.238 175.303 175.510 0.051 0.000 1.124 239 N CA 0.259 53.340 53.050 0.053 0.000 0.838 239 N CB -0.258 38.245 38.487 0.027 0.000 0.994 239 N HN 0.208 nan 8.380 nan 0.000 0.489 240 D N 0.667 121.114 120.400 0.079 0.000 2.472 240 D HA 0.001 4.642 4.640 0.001 0.000 0.237 240 D C 1.344 177.618 176.300 -0.044 0.000 1.141 240 D CA 0.318 54.337 54.000 0.031 0.000 0.875 240 D CB 1.051 41.908 40.800 0.095 0.000 1.192 240 D HN -0.077 nan 8.370 nan 0.000 0.450 241 M N 0.897 120.356 119.600 -0.235 0.000 2.308 241 M HA 0.080 4.561 4.480 0.001 0.000 0.269 241 M C 0.411 176.275 176.300 -0.728 0.000 1.040 241 M CA 0.040 55.126 55.300 -0.357 0.000 1.024 241 M CB 0.154 32.651 32.600 -0.172 0.000 1.465 241 M HN 0.251 nan 8.290 nan 0.000 0.517 242 R N 0.145 120.167 120.500 -0.797 0.000 2.561 242 R HA 0.518 4.858 4.340 0.001 0.000 0.297 242 R C -1.851 173.881 176.300 -0.947 0.000 0.969 242 R CA -0.304 55.304 56.100 -0.820 0.000 0.879 242 R CB 1.624 31.692 30.300 -0.387 0.000 1.178 242 R HN -0.134 nan 8.270 nan 0.000 0.445 243 Y N 2.075 122.052 120.300 -0.538 0.000 2.549 243 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 243 Y C -0.830 174.725 175.900 -0.574 0.000 1.053 243 Y CA -0.887 56.906 58.100 -0.512 0.000 1.105 243 Y CB 1.335 39.313 38.460 -0.804 0.000 1.258 243 Y HN 0.483 nan 8.280 nan 0.000 0.478 244 W N 2.717 124.063 121.300 0.077 0.000 2.683 244 W HA 0.637 5.298 4.660 0.001 0.000 0.329 244 W C -1.347 175.229 176.519 0.095 0.000 1.037 244 W CA -0.487 56.945 57.345 0.145 0.000 1.232 244 W CB 1.335 30.986 29.460 0.318 0.000 1.390 244 W HN 0.105 nan 8.180 nan 0.000 0.465 245 I N 4.247 124.973 120.570 0.260 0.000 2.354 245 I HA 0.386 4.556 4.170 0.001 0.000 0.292 245 I C -0.446 175.588 176.117 -0.138 0.000 0.989 245 I CA -1.120 60.218 61.300 0.063 0.000 1.188 245 I CB 1.214 39.266 38.000 0.088 0.000 1.342 245 I HN 0.064 nan 8.210 nan 0.000 0.457 246 V N 5.520 125.301 119.914 -0.221 0.000 2.407 246 V HA 0.615 4.735 4.120 0.001 0.000 0.291 246 V C 0.481 176.373 176.094 -0.338 0.000 1.018 246 V CA -0.603 61.534 62.300 -0.273 0.000 0.842 246 V CB 1.722 33.428 31.823 -0.196 0.000 0.996 246 V HN 0.902 nan 8.190 nan 0.000 0.426 247 G N 5.090 113.588 108.800 -0.503 0.000 2.368 247 G HA2 0.730 4.691 3.960 0.001 0.000 0.320 247 G HA3 0.730 4.691 3.960 0.001 0.000 0.320 247 G C -0.798 173.873 174.900 -0.381 0.000 1.158 247 G CA -0.480 44.143 45.100 -0.796 0.000 0.912 247 G HN 0.634 nan 8.290 nan 0.000 0.456 248 I N 2.205 122.728 120.570 -0.077 0.000 2.362 248 I HA 0.426 4.596 4.170 0.001 0.000 0.289 248 I C 0.784 177.027 176.117 0.210 0.000 0.994 248 I CA -0.755 60.587 61.300 0.069 0.000 1.158 248 I CB 1.893 39.919 38.000 0.044 0.000 1.315 248 I HN 0.531 nan 8.210 nan 0.000 0.451 249 A N 6.583 129.546 122.820 0.238 0.000 2.407 249 A HA 0.317 4.638 4.320 0.001 0.000 0.248 249 A C 0.206 177.861 177.584 0.118 0.000 1.082 249 A CA -0.397 51.768 52.037 0.214 0.000 0.785 249 A CB 0.223 19.333 19.000 0.184 0.000 1.020 249 A HN 0.714 nan 8.150 nan 0.000 0.489 250 K N 1.116 121.568 120.400 0.087 0.000 2.485 250 K HA 0.217 4.537 4.320 0.001 0.000 0.277 250 K C 0.560 177.187 176.600 0.044 0.000 0.990 250 K CA 0.602 56.921 56.287 0.054 0.000 0.994 250 K CB 0.308 32.829 32.500 0.034 0.000 0.906 250 K HN 0.872 nan 8.250 nan 0.000 0.488 251 S N 0.000 115.721 115.700 0.035 0.000 2.498 251 S HA 0.000 4.470 4.470 0.001 0.000 0.327 251 S CA 0.000 58.217 58.200 0.028 0.000 1.107 251 S CB 0.000 63.217 63.200 0.028 0.000 0.593 251 S HN 0.000 nan 8.310 nan 0.000 0.517