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 3guy_1_F DATA FIRST_RESID 1 DATA SEQUENCE LIVITGASSG LGAELAKLYD AEGKATYLTG RSESKLSTVT NCLSNNVGYR DATA SEQUENCE ARDLASHQEV EQLFEQLDSI PSTVVHSAGS GYFGLLQEQD PEQIQTLIEN DATA SEQUENCE NLSSAINVLR ELVKRYKDQP VNVVMIMSTA AQQPKAQEST YCAVKWAVKG DATA SEQUENCE LIESVRLELK GKPMKIIAVY PGGMXXXXXX XXXXXXXXXX FMSAEDAALM DATA SEQUENCE IHGALANIGN GYVSDITVNR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.826 176.870 -0.073 0.000 1.165 1 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 1 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 2 I N 5.709 126.227 120.570 -0.087 0.000 2.339 2 I HA 0.496 4.666 4.170 -0.001 0.000 0.290 2 I C -0.075 176.012 176.117 -0.050 0.000 0.994 2 I CA -0.769 60.437 61.300 -0.157 0.000 1.191 2 I CB 1.546 39.312 38.000 -0.390 0.000 1.343 2 I HN 0.266 nan 8.210 nan 0.000 0.458 3 V N 7.544 127.458 119.914 -0.001 0.000 2.439 3 V HA 0.478 4.597 4.120 -0.001 0.000 0.282 3 V C 0.245 176.386 176.094 0.079 0.000 1.039 3 V CA -0.459 61.892 62.300 0.085 0.000 0.913 3 V CB 1.962 33.865 31.823 0.132 0.000 0.983 3 V HN 0.455 nan 8.190 nan 0.000 0.460 4 I N 4.235 124.861 120.570 0.093 0.000 2.439 4 I HA 0.382 4.551 4.170 -0.001 0.000 0.285 4 I C 0.415 176.583 176.117 0.086 0.000 1.021 4 I CA -0.362 60.989 61.300 0.085 0.000 1.091 4 I CB 2.231 40.277 38.000 0.076 0.000 1.242 4 I HN 0.719 nan 8.210 nan 0.000 0.439 5 T N 1.474 116.082 114.554 0.089 0.000 2.899 5 T HA 0.518 4.867 4.350 -0.001 0.000 0.284 5 T C 1.055 175.742 174.700 -0.023 0.000 1.004 5 T CA 0.214 62.345 62.100 0.052 0.000 1.043 5 T CB 1.579 70.513 68.868 0.110 0.000 1.013 5 T HN 1.076 nan 8.240 nan 0.000 0.518 6 G N 0.509 109.291 108.800 -0.030 0.000 2.305 6 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.287 6 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.287 6 G C 0.689 175.585 174.900 -0.006 0.000 1.036 6 G CA 0.124 45.206 45.100 -0.030 0.000 0.887 6 G HN 1.546 nan 8.290 nan 0.000 0.505 7 A N -0.665 122.157 122.820 0.004 0.000 2.275 7 A HA 0.600 4.920 4.320 -0.001 0.000 0.212 7 A C 2.216 179.790 177.584 -0.018 0.000 1.201 7 A CA 1.550 53.589 52.037 0.003 0.000 0.843 7 A CB -0.037 18.969 19.000 0.009 0.000 0.873 7 A HN 0.673 nan 8.150 nan 0.000 0.492 8 S N 0.057 115.748 115.700 -0.015 0.000 2.428 8 S HA 0.048 4.518 4.470 -0.001 0.000 0.230 8 S C 0.932 175.517 174.600 -0.025 0.000 1.014 8 S CA 0.913 59.096 58.200 -0.027 0.000 0.957 8 S CB -0.184 63.009 63.200 -0.012 0.000 0.784 8 S HN 0.990 nan 8.310 nan 0.000 0.499 9 S N -1.924 113.770 115.700 -0.010 0.000 2.636 9 S HA 0.615 5.084 4.470 -0.001 0.000 0.266 9 S C 0.160 174.765 174.600 0.008 0.000 1.147 9 S CA -0.355 57.843 58.200 -0.003 0.000 0.815 9 S CB 0.643 63.845 63.200 0.003 0.000 1.119 9 S HN 0.957 nan 8.310 nan 0.000 0.470 10 G N 0.952 109.761 108.800 0.014 0.000 2.566 10 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.280 10 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.280 10 G C 0.622 175.534 174.900 0.020 0.000 1.225 10 G CA 0.524 45.638 45.100 0.023 0.000 0.966 10 G HN 1.681 nan 8.290 nan 0.000 0.560 11 L N 1.788 123.027 121.223 0.026 0.000 1.990 11 L HA 0.091 4.431 4.340 -0.001 0.000 0.213 11 L C 3.157 180.047 176.870 0.033 0.000 1.072 11 L CA 3.539 58.395 54.840 0.028 0.000 0.755 11 L CB -1.317 40.761 42.059 0.032 0.000 0.889 11 L HN 1.251 nan 8.230 nan 0.000 0.432 12 G N -1.291 107.527 108.800 0.030 0.000 2.469 12 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 12 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 12 G C 1.582 176.508 174.900 0.042 0.000 1.150 12 G CA 1.075 46.199 45.100 0.040 0.000 0.763 12 G HN 0.678 nan 8.290 nan 0.000 0.561 13 A N 0.394 123.226 122.820 0.019 0.000 1.930 13 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 13 A C 2.248 179.836 177.584 0.006 0.000 1.175 13 A CA 1.798 53.838 52.037 0.005 0.000 0.627 13 A CB -0.233 18.760 19.000 -0.013 0.000 0.815 13 A HN 0.284 nan 8.150 nan 0.000 0.443 14 E N 0.106 120.308 120.200 0.003 0.000 2.150 14 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 14 E C 2.015 178.598 176.600 -0.029 0.000 0.985 14 E CA 0.676 57.066 56.400 -0.017 0.000 0.814 14 E CB -0.377 29.312 29.700 -0.017 0.000 0.752 14 E HN 0.668 nan 8.360 nan 0.000 0.466 15 L N 0.543 121.776 121.223 0.017 0.000 2.056 15 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 15 L C 2.562 179.515 176.870 0.139 0.000 1.078 15 L CA 1.107 55.975 54.840 0.046 0.000 0.749 15 L CB -0.541 41.637 42.059 0.198 0.000 0.901 15 L HN 0.059 nan 8.230 nan 0.000 0.433 16 A N 0.327 123.243 122.820 0.160 0.000 1.892 16 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 16 A C 2.301 179.939 177.584 0.090 0.000 1.188 16 A CA 2.072 54.207 52.037 0.162 0.000 0.631 16 A CB -0.458 18.587 19.000 0.075 0.000 0.822 16 A HN 0.337 nan 8.150 nan 0.000 0.447 17 K N -0.532 119.875 120.400 0.012 0.000 2.063 17 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 17 K C 1.905 178.457 176.600 -0.078 0.000 1.048 17 K CA 1.574 57.843 56.287 -0.030 0.000 0.928 17 K CB -0.407 32.065 32.500 -0.047 0.000 0.713 17 K HN 0.487 nan 8.250 nan 0.000 0.442 18 L N -0.482 120.633 121.223 -0.180 0.000 2.056 18 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 18 L C 2.292 178.955 176.870 -0.345 0.000 1.078 18 L CA 1.216 55.819 54.840 -0.394 0.000 0.749 18 L CB -0.451 41.159 42.059 -0.748 0.000 0.901 18 L HN 0.161 nan 8.230 nan 0.000 0.433 19 Y N -0.008 120.248 120.300 -0.073 0.000 2.181 19 Y HA -0.302 4.248 4.550 -0.001 0.000 0.288 19 Y C 2.398 178.314 175.900 0.027 0.000 1.146 19 Y CA 1.710 59.843 58.100 0.053 0.000 1.164 19 Y CB -0.612 37.902 38.460 0.091 0.000 0.982 19 Y HN 0.252 nan 8.280 nan 0.000 0.515 20 D N -0.307 120.186 120.400 0.155 0.000 2.149 20 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 20 D C 2.156 178.484 176.300 0.048 0.000 0.990 20 D CA 1.309 55.361 54.000 0.087 0.000 0.839 20 D CB -0.204 40.627 40.800 0.052 0.000 0.948 20 D HN 0.263 nan 8.370 nan 0.000 0.460 21 A N 0.035 122.861 122.820 0.010 0.000 2.070 21 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 21 A C 1.659 179.250 177.584 0.012 0.000 1.159 21 A CA 1.132 53.163 52.037 -0.008 0.000 0.656 21 A CB -0.364 18.606 19.000 -0.051 0.000 0.800 21 A HN 0.379 nan 8.150 nan 0.000 0.453 22 E N -1.326 118.899 120.200 0.043 0.000 2.444 22 E HA 0.339 4.689 4.350 -0.001 0.000 0.191 22 E C 0.887 177.531 176.600 0.074 0.000 1.041 22 E CA 0.168 56.608 56.400 0.067 0.000 0.883 22 E CB 0.005 29.774 29.700 0.115 0.000 1.024 22 E HN 0.654 nan 8.360 nan 0.000 0.470 23 G N 2.131 110.971 108.800 0.065 0.000 2.141 23 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.242 23 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.242 23 G C -0.017 174.924 174.900 0.067 0.000 0.982 23 G CA -0.122 45.012 45.100 0.057 0.000 0.662 23 G HN 0.168 nan 8.290 nan 0.000 0.527 24 K N 0.616 121.074 120.400 0.097 0.000 2.183 24 K HA 0.676 4.996 4.320 -0.001 0.000 0.274 24 K C 0.656 177.302 176.600 0.077 0.000 1.009 24 K CA -0.007 56.337 56.287 0.096 0.000 0.888 24 K CB 1.719 34.310 32.500 0.152 0.000 1.078 24 K HN 0.500 nan 8.250 nan 0.000 0.459 25 A N 2.430 125.280 122.820 0.051 0.000 2.520 25 A HA 0.160 4.480 4.320 -0.001 0.000 0.245 25 A C 0.325 177.935 177.584 0.044 0.000 1.072 25 A CA -0.000 52.066 52.037 0.048 0.000 0.761 25 A CB -0.236 18.789 19.000 0.042 0.000 1.004 25 A HN 0.750 nan 8.150 nan 0.000 0.499 26 T N -0.114 114.477 114.554 0.062 0.000 2.912 26 T HA 0.612 4.962 4.350 -0.001 0.000 0.288 26 T C -0.914 173.859 174.700 0.122 0.000 1.030 26 T CA -0.498 61.642 62.100 0.067 0.000 1.020 26 T CB 1.306 70.210 68.868 0.059 0.000 1.056 26 T HN 0.634 nan 8.240 nan 0.000 0.480 27 Y N 1.486 121.788 120.300 0.002 0.000 2.346 27 Y HA 0.624 5.174 4.550 -0.001 0.000 0.332 27 Y C -1.501 174.408 175.900 0.015 0.000 0.985 27 Y CA -1.208 56.898 58.100 0.011 0.000 1.112 27 Y CB 1.177 39.626 38.460 -0.018 0.000 1.170 27 Y HN 0.727 nan 8.280 nan 0.000 0.447 28 L N 5.414 126.539 121.223 -0.164 0.000 2.325 28 L HA 0.702 5.042 4.340 -0.001 0.000 0.278 28 L C -0.104 176.758 176.870 -0.013 0.000 1.023 28 L CA -0.769 54.053 54.840 -0.030 0.000 0.811 28 L CB 2.086 44.123 42.059 -0.038 0.000 1.249 28 L HN 0.611 nan 8.230 nan 0.000 0.431 29 T N 0.711 115.296 114.554 0.051 0.000 2.896 29 T HA 0.877 5.226 4.350 -0.001 0.000 0.297 29 T C -0.568 174.157 174.700 0.042 0.000 1.108 29 T CA -0.143 61.993 62.100 0.060 0.000 1.004 29 T CB 2.080 70.994 68.868 0.076 0.000 1.159 29 T HN 0.921 nan 8.240 nan 0.000 0.499 30 G N 1.277 110.103 108.800 0.042 0.000 2.349 30 G HA2 0.348 4.308 3.960 -0.001 0.000 0.294 30 G HA3 0.348 4.308 3.960 -0.001 0.000 0.294 30 G C -0.162 174.758 174.900 0.033 0.000 1.380 30 G CA -0.582 44.535 45.100 0.028 0.000 0.811 30 G HN 0.617 nan 8.290 nan 0.000 0.519 31 R N -0.782 119.734 120.500 0.026 0.000 2.223 31 R HA 0.187 4.526 4.340 -0.001 0.000 0.198 31 R C 1.054 177.368 176.300 0.024 0.000 0.984 31 R CA 0.909 57.025 56.100 0.026 0.000 1.018 31 R CB 0.232 30.546 30.300 0.023 0.000 0.945 31 R HN 0.408 nan 8.270 nan 0.000 0.479 32 S N 0.441 116.153 115.700 0.020 0.000 2.448 32 S HA 0.072 4.542 4.470 -0.001 0.000 0.320 32 S C 0.665 175.280 174.600 0.026 0.000 1.071 32 S CA -0.572 57.639 58.200 0.017 0.000 1.113 32 S CB 1.829 65.032 63.200 0.005 0.000 0.972 32 S HN 0.225 nan 8.310 nan 0.000 0.465 33 E N 3.982 124.210 120.200 0.047 0.000 2.077 33 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 33 E C 1.967 178.600 176.600 0.055 0.000 0.989 33 E CA 2.003 58.458 56.400 0.091 0.000 0.800 33 E CB -0.231 29.528 29.700 0.098 0.000 0.746 33 E HN 0.826 nan 8.360 nan 0.000 0.452 34 S N 0.145 115.858 115.700 0.023 0.000 2.368 34 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 34 S C 1.881 176.454 174.600 -0.046 0.000 1.030 34 S CA 1.252 59.450 58.200 -0.003 0.000 0.999 34 S CB -0.299 62.901 63.200 0.000 0.000 0.844 34 S HN 0.217 nan 8.310 nan 0.000 0.459 35 K N 0.942 121.317 120.400 -0.043 0.000 2.057 35 K HA 0.094 4.414 4.320 -0.001 0.000 0.207 35 K C 2.209 178.732 176.600 -0.128 0.000 1.049 35 K CA 1.353 57.600 56.287 -0.066 0.000 0.931 35 K CB -0.530 31.946 32.500 -0.040 0.000 0.714 35 K HN 0.368 nan 8.250 nan 0.000 0.440 36 L N 0.720 121.854 121.223 -0.148 0.000 2.079 36 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 36 L C 2.690 179.188 176.870 -0.620 0.000 1.081 36 L CA 0.980 55.639 54.840 -0.301 0.000 0.752 36 L CB -0.412 41.537 42.059 -0.182 0.000 0.896 36 L HN 0.205 nan 8.230 nan 0.000 0.433 37 S N -0.618 114.777 115.700 -0.507 0.000 2.356 37 S HA -0.206 4.264 4.470 -0.001 0.000 0.223 37 S C 2.148 176.559 174.600 -0.316 0.000 1.032 37 S CA 2.060 59.955 58.200 -0.508 0.000 1.005 37 S CB -0.311 62.801 63.200 -0.146 0.000 0.867 37 S HN 0.650 nan 8.310 nan 0.000 0.449 38 T N -0.145 114.292 114.554 -0.194 0.000 2.746 38 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 38 T C 1.792 176.411 174.700 -0.135 0.000 1.039 38 T CA 1.449 63.472 62.100 -0.127 0.000 1.142 38 T CB -0.972 67.846 68.868 -0.083 0.000 0.866 38 T HN 0.203 nan 8.240 nan 0.000 0.444 39 V N 2.132 121.949 119.914 -0.161 0.000 2.287 39 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 39 V C 3.068 179.074 176.094 -0.147 0.000 1.053 39 V CA 2.397 64.617 62.300 -0.135 0.000 1.027 39 V CB -1.368 30.378 31.823 -0.129 0.000 0.646 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 T N 0.247 114.657 114.554 -0.240 0.000 2.833 40 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 40 T C 1.720 176.351 174.700 -0.115 0.000 1.054 40 T CA 1.367 63.345 62.100 -0.203 0.000 1.135 40 T CB -0.414 68.238 68.868 -0.360 0.000 0.869 40 T HN 0.451 nan 8.240 nan 0.000 0.466 41 N N 0.981 119.611 118.700 -0.116 0.000 2.364 41 N HA -0.061 4.678 4.740 -0.001 0.000 0.183 41 N C 1.492 176.976 175.510 -0.044 0.000 1.022 41 N CA 0.675 53.688 53.050 -0.062 0.000 0.883 41 N CB -0.560 37.893 38.487 -0.056 0.000 0.965 41 N HN 0.489 nan 8.380 nan 0.000 0.438 42 C N 0.485 119.755 119.300 -0.050 0.000 2.626 42 C HA 0.290 4.750 4.460 -0.001 0.000 0.266 42 C C 1.067 176.041 174.990 -0.026 0.000 1.317 42 C CA -0.642 58.355 59.018 -0.035 0.000 1.716 42 C CB -1.506 26.211 27.740 -0.038 0.000 1.819 42 C HN 0.193 nan 8.230 nan 0.000 0.578 43 L N 0.905 122.113 121.223 -0.024 0.000 2.334 43 L HA 0.425 4.765 4.340 -0.001 0.000 0.272 43 L C 0.978 177.848 176.870 0.001 0.000 1.020 43 L CA 0.068 54.903 54.840 -0.009 0.000 0.812 43 L CB 1.497 43.552 42.059 -0.006 0.000 1.264 43 L HN 0.115 nan 8.230 nan 0.000 0.439 44 S N -1.668 114.038 115.700 0.010 0.000 2.578 44 S HA 0.145 4.614 4.470 -0.001 0.000 0.228 44 S C 0.626 175.239 174.600 0.022 0.000 1.022 44 S CA -0.391 57.817 58.200 0.014 0.000 0.967 44 S CB 0.135 63.342 63.200 0.011 0.000 0.914 44 S HN 0.707 nan 8.310 nan 0.000 0.515 45 N N 1.895 120.612 118.700 0.029 0.000 2.159 45 N HA 0.152 4.892 4.740 -0.001 0.000 0.217 45 N C -0.422 175.114 175.510 0.043 0.000 1.223 45 N CA -0.138 52.934 53.050 0.037 0.000 0.896 45 N CB 0.067 38.579 38.487 0.043 0.000 1.064 45 N HN 0.475 nan 8.380 nan 0.000 0.518 46 N N 1.686 120.409 118.700 0.039 0.000 2.412 46 N HA -0.033 4.707 4.740 -0.001 0.000 0.254 46 N C 0.889 176.430 175.510 0.052 0.000 1.232 46 N CA 0.366 53.442 53.050 0.043 0.000 0.880 46 N CB 1.162 39.668 38.487 0.031 0.000 1.076 46 N HN -0.093 nan 8.380 nan 0.000 0.458 47 V N 0.276 120.232 119.914 0.071 0.000 3.214 47 V HA 0.587 4.707 4.120 -0.001 0.000 0.330 47 V C 0.636 176.791 176.094 0.102 0.000 1.403 47 V CA 0.275 62.632 62.300 0.095 0.000 1.143 47 V CB -0.325 31.569 31.823 0.118 0.000 1.098 47 V HN 0.832 nan 8.190 nan 0.000 0.463 48 G N 0.140 108.919 108.800 -0.035 0.000 2.347 48 G HA2 0.423 4.383 3.960 -0.001 0.000 0.321 48 G HA3 0.423 4.383 3.960 -0.001 0.000 0.321 48 G C -1.397 173.125 174.900 -0.630 0.000 1.412 48 G CA -0.131 44.795 45.100 -0.290 0.000 0.990 48 G HN 1.575 nan 8.290 nan 0.000 0.637 49 Y N -1.833 118.020 120.300 -0.744 0.000 2.677 49 Y HA 0.912 5.462 4.550 -0.001 0.000 0.334 49 Y C -0.806 174.879 175.900 -0.359 0.000 1.196 49 Y CA -1.348 56.370 58.100 -0.637 0.000 1.059 49 Y CB 1.644 39.914 38.460 -0.316 0.000 1.315 49 Y HN 0.983 nan 8.280 nan 0.000 0.455 50 R N 2.070 122.522 120.500 -0.079 0.000 2.647 50 R HA 0.704 5.044 4.340 -0.001 0.000 0.260 50 R C -1.721 174.615 176.300 0.060 0.000 1.154 50 R CA -0.289 55.794 56.100 -0.028 0.000 1.029 50 R CB 1.470 31.780 30.300 0.018 0.000 1.262 50 R HN 1.345 nan 8.270 nan 0.000 0.437 51 A N 4.474 127.334 122.820 0.066 0.000 2.477 51 A HA 0.481 4.800 4.320 -0.001 0.000 0.246 51 A C -0.409 177.197 177.584 0.037 0.000 1.078 51 A CA 0.016 52.086 52.037 0.055 0.000 0.770 51 A CB 0.338 19.368 19.000 0.049 0.000 1.011 51 A HN 0.644 nan 8.150 nan 0.000 0.494 52 R N 1.645 122.167 120.500 0.037 0.000 2.698 52 R HA 0.284 4.624 4.340 -0.001 0.000 0.275 52 R C -1.714 174.606 176.300 0.035 0.000 1.001 52 R CA -0.859 55.260 56.100 0.031 0.000 0.896 52 R CB 1.720 32.040 30.300 0.033 0.000 1.218 52 R HN 0.785 nan 8.270 nan 0.000 0.462 53 D N 2.912 123.329 120.400 0.028 0.000 2.393 53 D HA 0.129 4.769 4.640 -0.001 0.000 0.232 53 D C 1.073 177.401 176.300 0.048 0.000 1.192 53 D CA -0.169 53.851 54.000 0.033 0.000 0.882 53 D CB 0.750 41.562 40.800 0.020 0.000 1.038 53 D HN 0.446 nan 8.370 nan 0.000 0.499 54 L N 2.784 124.050 121.223 0.072 0.000 2.362 54 L HA -0.064 4.276 4.340 -0.001 0.000 0.219 54 L C 2.156 179.085 176.870 0.097 0.000 1.134 54 L CA 0.620 55.522 54.840 0.103 0.000 0.807 54 L CB -0.210 41.941 42.059 0.153 0.000 0.927 54 L HN 0.395 nan 8.230 nan 0.000 0.447 55 A N -0.916 121.950 122.820 0.076 0.000 2.167 55 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 55 A C 1.451 179.076 177.584 0.068 0.000 1.151 55 A CA 0.503 52.582 52.037 0.071 0.000 0.735 55 A CB -0.145 18.888 19.000 0.054 0.000 0.802 55 A HN 0.276 nan 8.150 nan 0.000 0.467 56 S N -0.081 115.645 115.700 0.044 0.000 2.411 56 S HA 0.326 4.795 4.470 -0.001 0.000 0.294 56 S C 1.099 175.698 174.600 -0.003 0.000 1.115 56 S CA -0.077 58.119 58.200 -0.007 0.000 1.071 56 S CB 0.071 63.244 63.200 -0.046 0.000 0.967 56 S HN 0.684 nan 8.310 nan 0.000 0.488 57 H N 4.210 123.299 119.070 0.031 0.000 2.387 57 H HA -0.082 4.474 4.556 -0.001 0.000 0.299 57 H C 1.638 176.988 175.328 0.036 0.000 1.090 57 H CA 1.854 57.923 56.048 0.034 0.000 1.332 57 H CB -0.361 29.413 29.762 0.020 0.000 1.386 57 H HN 0.594 nan 8.280 nan 0.000 0.516 58 Q N 0.987 120.519 119.800 -0.447 0.000 2.061 58 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 58 Q C 2.287 178.245 176.000 -0.069 0.000 0.984 58 Q CA 2.036 57.711 55.803 -0.213 0.000 0.846 58 Q CB -0.132 28.452 28.738 -0.258 0.000 0.902 58 Q HN 0.700 nan 8.270 nan 0.000 0.421 59 E N -0.272 119.889 120.200 -0.064 0.000 2.110 59 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 59 E C 1.981 178.594 176.600 0.022 0.000 0.988 59 E CA 1.326 57.716 56.400 -0.016 0.000 0.804 59 E CB -0.000 29.694 29.700 -0.011 0.000 0.745 59 E HN 0.160 nan 8.360 nan 0.000 0.458 60 V N 1.480 121.430 119.914 0.061 0.000 2.358 60 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 60 V C 2.370 178.577 176.094 0.190 0.000 1.047 60 V CA 1.511 63.891 62.300 0.133 0.000 1.035 60 V CB -0.420 31.511 31.823 0.180 0.000 0.658 60 V HN 0.256 nan 8.190 nan 0.000 0.452 61 E N 0.037 120.322 120.200 0.142 0.000 2.070 61 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 61 E C 2.311 178.970 176.600 0.099 0.000 1.004 61 E CA 1.543 58.020 56.400 0.128 0.000 0.805 61 E CB -0.041 29.712 29.700 0.088 0.000 0.744 61 E HN 0.530 nan 8.360 nan 0.000 0.451 62 Q N 0.333 120.162 119.800 0.048 0.000 2.167 62 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 62 Q C 2.319 178.308 176.000 -0.019 0.000 0.970 62 Q CA 0.563 56.374 55.803 0.015 0.000 0.855 62 Q CB -0.544 28.194 28.738 -0.001 0.000 0.911 62 Q HN 0.283 nan 8.270 nan 0.000 0.438 63 L N -0.125 121.066 121.223 -0.052 0.000 1.990 63 L HA -0.170 4.170 4.340 -0.001 0.000 0.213 63 L C 1.916 178.577 176.870 -0.349 0.000 1.072 63 L CA 1.861 56.572 54.840 -0.215 0.000 0.755 63 L CB -0.717 41.143 42.059 -0.331 0.000 0.889 63 L HN 0.034 nan 8.230 nan 0.000 0.432 64 F N -0.351 119.591 119.950 -0.014 0.000 2.293 64 F HA -0.022 4.504 4.527 -0.001 0.000 0.297 64 F C 2.490 178.279 175.800 -0.018 0.000 1.089 64 F CA 1.098 59.097 58.000 -0.000 0.000 1.377 64 F CB -0.584 38.456 39.000 0.067 0.000 1.051 64 F HN 0.176 nan 8.300 nan 0.000 0.511 65 E N 0.395 120.662 120.200 0.111 0.000 2.058 65 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 65 E C 1.961 178.565 176.600 0.007 0.000 0.997 65 E CA 1.488 57.918 56.400 0.051 0.000 0.801 65 E CB -0.208 29.510 29.700 0.030 0.000 0.746 65 E HN 0.185 nan 8.360 nan 0.000 0.450 66 Q N -0.205 119.572 119.800 -0.038 0.000 2.488 66 Q HA -0.002 4.338 4.340 -0.001 0.000 0.211 66 Q C 0.022 175.956 176.000 -0.110 0.000 0.967 66 Q CA 0.174 55.940 55.803 -0.061 0.000 0.926 66 Q CB -0.263 28.441 28.738 -0.057 0.000 0.992 66 Q HN 0.229 nan 8.270 nan 0.000 0.506 67 L N 1.707 122.843 121.223 -0.145 0.000 2.461 67 L HA -0.040 4.300 4.340 -0.001 0.000 0.272 67 L C 1.244 178.077 176.870 -0.062 0.000 1.197 67 L CA 0.778 55.511 54.840 -0.178 0.000 0.836 67 L CB 0.415 42.399 42.059 -0.126 0.000 1.105 67 L HN -0.043 nan 8.230 nan 0.000 0.477 68 D N -0.759 119.609 120.400 -0.054 0.000 2.327 68 D HA 0.050 4.690 4.640 -0.001 0.000 0.205 68 D C 0.574 176.872 176.300 -0.003 0.000 0.989 68 D CA 0.649 54.641 54.000 -0.014 0.000 0.873 68 D CB 0.502 41.301 40.800 -0.002 0.000 0.955 68 D HN 0.592 nan 8.370 nan 0.000 0.515 69 S N -0.920 114.774 115.700 -0.011 0.000 2.720 69 S HA 0.559 5.029 4.470 -0.001 0.000 0.287 69 S C -0.709 173.875 174.600 -0.027 0.000 1.168 69 S CA -0.897 57.298 58.200 -0.010 0.000 0.832 69 S CB 1.251 64.440 63.200 -0.017 0.000 1.166 69 S HN -0.128 nan 8.310 nan 0.000 0.493 70 I N 2.850 123.387 120.570 -0.056 0.000 2.396 70 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 70 I C -2.062 173.917 176.117 -0.231 0.000 1.056 70 I CA -1.800 59.396 61.300 -0.173 0.000 1.365 70 I CB 0.414 38.334 38.000 -0.134 0.000 1.407 70 I HN 0.469 nan 8.210 nan 0.000 0.509 71 P HA 0.061 nan 4.420 nan 0.000 0.268 71 P C 0.176 177.336 177.300 -0.233 0.000 1.205 71 P CA -0.106 62.850 63.100 -0.241 0.000 0.771 71 P CB 0.790 32.361 31.700 -0.214 0.000 0.858 72 S N 0.375 115.986 115.700 -0.148 0.000 2.475 72 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 72 S C 0.624 175.156 174.600 -0.113 0.000 1.042 72 S CA 0.348 58.474 58.200 -0.123 0.000 0.935 72 S CB -0.203 62.945 63.200 -0.085 0.000 0.801 72 S HN 0.508 nan 8.310 nan 0.000 0.509 73 T N 1.886 116.369 114.554 -0.118 0.000 2.893 73 T HA 0.665 5.014 4.350 -0.001 0.000 0.293 73 T C -1.274 173.379 174.700 -0.078 0.000 1.027 73 T CA -0.538 61.499 62.100 -0.104 0.000 0.988 73 T CB 2.248 71.033 68.868 -0.139 0.000 1.043 73 T HN 0.017 nan 8.240 nan 0.000 0.461 74 V N 2.975 122.875 119.914 -0.023 0.000 2.483 74 V HA 0.513 4.633 4.120 -0.001 0.000 0.297 74 V C -0.514 175.626 176.094 0.077 0.000 1.027 74 V CA -0.783 61.550 62.300 0.055 0.000 0.855 74 V CB 1.868 33.761 31.823 0.117 0.000 0.995 74 V HN 0.737 nan 8.190 nan 0.000 0.424 75 V N 4.051 124.020 119.914 0.092 0.000 2.357 75 V HA 0.352 4.471 4.120 -0.001 0.000 0.284 75 V C -0.443 175.747 176.094 0.160 0.000 1.018 75 V CA -0.636 61.732 62.300 0.114 0.000 0.841 75 V CB 1.236 33.124 31.823 0.110 0.000 0.991 75 V HN 0.942 nan 8.190 nan 0.000 0.437 76 H N 3.674 122.788 119.070 0.072 0.000 2.685 76 H HA 0.420 4.976 4.556 -0.001 0.000 0.286 76 H C 0.848 176.212 175.328 0.060 0.000 1.102 76 H CA 0.184 56.277 56.048 0.075 0.000 1.254 76 H CB 1.254 31.059 29.762 0.071 0.000 1.397 76 H HN 0.655 nan 8.280 nan 0.000 0.473 77 S N 3.059 118.593 115.700 -0.277 0.000 2.730 77 S HA 0.395 4.864 4.470 -0.001 0.000 0.244 77 S C 0.725 175.176 174.600 -0.248 0.000 1.022 77 S CA -0.149 57.932 58.200 -0.197 0.000 1.014 77 S CB 0.127 63.299 63.200 -0.047 0.000 0.963 77 S HN 0.676 nan 8.310 nan 0.000 0.540 78 A N 0.826 123.370 122.820 -0.460 0.000 2.511 78 A HA 0.682 5.002 4.320 -0.001 0.000 0.242 78 A C 0.833 178.346 177.584 -0.120 0.000 1.069 78 A CA 0.471 52.366 52.037 -0.236 0.000 0.763 78 A CB -0.389 18.511 19.000 -0.166 0.000 1.001 78 A HN 1.304 nan 8.150 nan 0.000 0.498 79 G N -0.184 108.616 108.800 -0.000 0.000 2.342 79 G HA2 0.689 4.649 3.960 -0.001 0.000 0.297 79 G HA3 0.689 4.649 3.960 -0.001 0.000 0.297 79 G C -0.766 174.195 174.900 0.103 0.000 1.313 79 G CA 0.276 45.422 45.100 0.077 0.000 0.830 79 G HN 2.162 nan 8.290 nan 0.000 0.506 80 S N -1.807 113.987 115.700 0.157 0.000 2.587 80 S HA 0.848 5.317 4.470 -0.001 0.000 0.269 80 S C -0.190 174.519 174.600 0.182 0.000 1.154 80 S CA 0.062 58.346 58.200 0.139 0.000 0.824 80 S CB 1.367 64.615 63.200 0.080 0.000 1.118 80 S HN 2.170 nan 8.310 nan 0.000 0.462 81 G N -0.212 108.626 108.800 0.064 0.000 2.489 81 G HA2 0.719 4.678 3.960 -0.001 0.000 0.327 81 G HA3 0.719 4.678 3.960 -0.001 0.000 0.327 81 G C -1.926 172.792 174.900 -0.303 0.000 1.189 81 G CA -0.852 44.100 45.100 -0.246 0.000 0.962 81 G HN 1.162 nan 8.290 nan 0.000 0.486 82 Y N -0.115 119.530 120.300 -1.092 0.000 2.474 82 Y HA 0.619 5.169 4.550 -0.001 0.000 0.326 82 Y C -2.039 173.235 175.900 -1.044 0.000 1.160 82 Y CA -1.870 55.808 58.100 -0.704 0.000 1.056 82 Y CB 1.243 39.526 38.460 -0.296 0.000 1.330 82 Y HN 0.520 nan 8.280 nan 0.000 0.447 83 F N 2.665 122.274 119.950 -0.569 0.000 2.664 83 F HA 0.925 5.452 4.527 -0.001 0.000 0.317 83 F C 0.493 175.999 175.800 -0.490 0.000 1.108 83 F CA -0.551 57.210 58.000 -0.398 0.000 0.957 83 F CB 2.376 41.248 39.000 -0.214 0.000 1.365 83 F HN 0.767 nan 8.300 nan 0.000 0.475 84 G N 0.303 109.060 108.800 -0.071 0.000 2.340 84 G HA2 0.187 4.147 3.960 -0.001 0.000 0.527 84 G HA3 0.187 4.147 3.960 -0.001 0.000 0.527 84 G C -1.769 173.100 174.900 -0.051 0.000 1.381 84 G CA -1.396 43.653 45.100 -0.084 0.000 1.001 84 G HN 0.706 nan 8.290 nan 0.000 0.626 85 L N 0.773 121.979 121.223 -0.028 0.000 2.483 85 L HA 0.151 4.491 4.340 -0.001 0.000 0.276 85 L C 2.156 179.017 176.870 -0.016 0.000 1.213 85 L CA -0.587 54.245 54.840 -0.013 0.000 0.843 85 L CB 0.421 42.476 42.059 -0.007 0.000 1.107 85 L HN 0.662 nan 8.230 nan 0.000 0.487 86 L N 2.618 123.837 121.223 -0.006 0.000 2.012 86 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 86 L C 2.597 179.473 176.870 0.011 0.000 1.073 86 L CA 1.761 56.602 54.840 0.001 0.000 0.748 86 L CB -0.757 41.303 42.059 0.002 0.000 0.891 86 L HN 0.882 nan 8.230 nan 0.000 0.431 87 Q N -0.980 118.825 119.800 0.008 0.000 2.364 87 Q HA -0.206 4.133 4.340 -0.001 0.000 0.209 87 Q C 1.251 177.262 176.000 0.018 0.000 0.977 87 Q CA 1.559 57.370 55.803 0.013 0.000 0.885 87 Q CB -0.507 28.236 28.738 0.009 0.000 0.941 87 Q HN 0.623 nan 8.270 nan 0.000 0.464 88 E N 0.931 121.138 120.200 0.013 0.000 2.400 88 E HA 0.071 4.421 4.350 -0.001 0.000 0.195 88 E C 0.152 176.777 176.600 0.042 0.000 1.012 88 E CA 0.097 56.508 56.400 0.018 0.000 0.875 88 E CB 0.259 29.959 29.700 0.001 0.000 0.859 88 E HN 0.559 nan 8.360 nan 0.000 0.498 89 Q N 1.450 121.280 119.800 0.050 0.000 2.327 89 Q HA 0.097 4.437 4.340 -0.001 0.000 0.254 89 Q C -0.289 175.828 176.000 0.196 0.000 0.952 89 Q CA -0.131 55.760 55.803 0.146 0.000 0.884 89 Q CB 0.749 29.573 28.738 0.144 0.000 1.224 89 Q HN -0.076 nan 8.270 nan 0.000 0.422 90 D N 2.457 123.026 120.400 0.282 0.000 2.277 90 D HA 0.126 4.766 4.640 -0.001 0.000 0.249 90 D C -1.926 174.414 176.300 0.067 0.000 1.134 90 D CA -2.203 51.873 54.000 0.127 0.000 0.863 90 D CB 1.315 42.166 40.800 0.086 0.000 1.143 90 D HN 0.125 nan 8.370 nan 0.000 0.458 91 P HA -0.110 nan 4.420 nan 0.000 0.218 91 P C 0.760 178.049 177.300 -0.018 0.000 1.149 91 P CA 1.009 64.121 63.100 0.020 0.000 0.817 91 P CB 0.241 31.951 31.700 0.017 0.000 0.785 92 E N -0.300 119.878 120.200 -0.037 0.000 2.110 92 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 92 E C 2.104 178.627 176.600 -0.127 0.000 0.988 92 E CA 0.873 57.235 56.400 -0.063 0.000 0.804 92 E CB -0.315 29.353 29.700 -0.053 0.000 0.745 92 E HN 0.402 nan 8.360 nan 0.000 0.458 93 Q N 0.295 119.961 119.800 -0.223 0.000 2.119 93 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 93 Q C 2.372 178.147 176.000 -0.376 0.000 0.972 93 Q CA 0.804 56.319 55.803 -0.481 0.000 0.847 93 Q CB -0.070 28.026 28.738 -1.071 0.000 0.903 93 Q HN 0.395 nan 8.270 nan 0.000 0.433 94 I N 0.852 121.330 120.570 -0.152 0.000 2.226 94 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 94 I C 2.606 178.707 176.117 -0.026 0.000 1.100 94 I CA 1.171 62.466 61.300 -0.008 0.000 1.374 94 I CB -0.281 37.754 38.000 0.058 0.000 1.057 94 I HN 0.164 nan 8.210 nan 0.000 0.413 95 Q N 1.021 120.798 119.800 -0.039 0.000 2.061 95 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 95 Q C 2.138 178.121 176.000 -0.029 0.000 0.984 95 Q CA 2.593 58.382 55.803 -0.024 0.000 0.846 95 Q CB -0.655 28.070 28.738 -0.022 0.000 0.902 95 Q HN 0.426 nan 8.270 nan 0.000 0.421 96 T N 0.901 115.418 114.554 -0.061 0.000 2.788 96 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 96 T C 1.605 176.285 174.700 -0.032 0.000 1.044 96 T CA 1.162 63.229 62.100 -0.056 0.000 1.139 96 T CB -0.355 68.453 68.868 -0.100 0.000 0.867 96 T HN 0.208 nan 8.240 nan 0.000 0.454 97 L N 0.792 121.991 121.223 -0.040 0.000 2.046 97 L HA 0.035 4.374 4.340 -0.001 0.000 0.208 97 L C 2.129 179.023 176.870 0.040 0.000 1.077 97 L CA 1.466 56.318 54.840 0.020 0.000 0.747 97 L CB -0.525 41.567 42.059 0.054 0.000 0.896 97 L HN 0.280 nan 8.230 nan 0.000 0.432 98 I N -0.835 119.751 120.570 0.028 0.000 2.179 98 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 98 I C 2.333 178.472 176.117 0.038 0.000 1.088 98 I CA 1.367 62.687 61.300 0.033 0.000 1.357 98 I CB -0.345 37.670 38.000 0.025 0.000 1.051 98 I HN 0.300 nan 8.210 nan 0.000 0.409 99 E N 0.841 121.059 120.200 0.030 0.000 2.058 99 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 99 E C 1.860 178.493 176.600 0.054 0.000 0.997 99 E CA 1.390 57.813 56.400 0.038 0.000 0.801 99 E CB -0.153 29.563 29.700 0.027 0.000 0.746 99 E HN 0.430 nan 8.360 nan 0.000 0.450 100 N N 0.296 119.027 118.700 0.051 0.000 2.331 100 N HA -0.054 4.686 4.740 -0.001 0.000 0.180 100 N C 1.163 176.729 175.510 0.094 0.000 1.019 100 N CA 0.781 53.871 53.050 0.067 0.000 0.881 100 N CB -0.012 38.509 38.487 0.056 0.000 0.972 100 N HN 0.210 nan 8.380 nan 0.000 0.435 101 N N -0.378 118.376 118.700 0.090 0.000 2.591 101 N HA 0.032 4.771 4.740 -0.001 0.000 0.200 101 N C 1.505 177.076 175.510 0.103 0.000 1.040 101 N CA 0.105 53.217 53.050 0.103 0.000 0.911 101 N CB 0.077 38.608 38.487 0.073 0.000 1.259 101 N HN 0.072 nan 8.380 nan 0.000 0.438 102 L N 1.393 122.659 121.223 0.072 0.000 2.130 102 L HA 0.223 4.563 4.340 -0.001 0.000 0.200 102 L C 2.114 179.016 176.870 0.053 0.000 1.075 102 L CA 1.569 56.444 54.840 0.057 0.000 0.768 102 L CB -0.932 41.154 42.059 0.045 0.000 0.933 102 L HN -0.084 nan 8.230 nan 0.000 0.451 103 S N 0.017 115.750 115.700 0.055 0.000 2.374 103 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 103 S C 2.090 176.731 174.600 0.069 0.000 1.037 103 S CA 1.659 59.892 58.200 0.056 0.000 1.024 103 S CB -0.663 62.572 63.200 0.059 0.000 0.861 103 S HN 0.782 nan 8.310 nan 0.000 0.456 104 S N 2.566 118.325 115.700 0.098 0.000 2.359 104 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 104 S C 2.103 176.747 174.600 0.073 0.000 1.035 104 S CA 1.092 59.378 58.200 0.143 0.000 1.018 104 S CB -0.837 62.499 63.200 0.227 0.000 0.876 104 S HN 0.530 nan 8.310 nan 0.000 0.448 105 A N 1.945 124.784 122.820 0.031 0.000 1.908 105 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 105 A C 2.282 179.778 177.584 -0.146 0.000 1.181 105 A CA 1.574 53.493 52.037 -0.197 0.000 0.627 105 A CB -0.889 18.080 19.000 -0.052 0.000 0.818 105 A HN 0.604 nan 8.150 nan 0.000 0.445 106 I N -0.118 120.424 120.570 -0.046 0.000 2.142 106 I HA -0.260 3.910 4.170 -0.001 0.000 0.240 106 I C 2.214 178.316 176.117 -0.024 0.000 1.078 106 I CA 1.276 62.558 61.300 -0.031 0.000 1.343 106 I CB -0.505 37.492 38.000 -0.006 0.000 1.046 106 I HN 0.303 nan 8.210 nan 0.000 0.405 107 N N 0.610 119.317 118.700 0.011 0.000 2.069 107 N HA -0.141 4.599 4.740 -0.001 0.000 0.191 107 N C 1.904 177.439 175.510 0.042 0.000 1.031 107 N CA 1.220 54.299 53.050 0.049 0.000 0.852 107 N CB -0.539 38.010 38.487 0.102 0.000 1.018 107 N HN 0.161 nan 8.380 nan 0.000 0.423 108 V N 1.161 121.086 119.914 0.018 0.000 2.307 108 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 108 V C 2.314 178.375 176.094 -0.055 0.000 1.045 108 V CA 0.921 63.251 62.300 0.049 0.000 1.024 108 V CB -0.435 31.398 31.823 0.017 0.000 0.651 108 V HN 0.174 nan 8.190 nan 0.000 0.449 109 L N 0.304 121.460 121.223 -0.111 0.000 2.056 109 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 109 L C 2.537 179.350 176.870 -0.095 0.000 1.078 109 L CA 2.001 56.778 54.840 -0.105 0.000 0.749 109 L CB -0.830 41.170 42.059 -0.099 0.000 0.901 109 L HN 0.222 nan 8.230 nan 0.000 0.433 110 R N -0.668 119.786 120.500 -0.076 0.000 2.073 110 R HA -0.229 4.111 4.340 -0.001 0.000 0.234 110 R C 2.240 178.476 176.300 -0.106 0.000 1.134 110 R CA 1.691 57.746 56.100 -0.075 0.000 0.952 110 R CB -0.220 30.049 30.300 -0.053 0.000 0.850 110 R HN 0.363 nan 8.270 nan 0.000 0.433 111 E N 0.548 120.687 120.200 -0.102 0.000 2.110 111 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 111 E C 1.926 178.317 176.600 -0.348 0.000 0.988 111 E CA 1.297 57.597 56.400 -0.166 0.000 0.804 111 E CB -0.152 29.516 29.700 -0.053 0.000 0.745 111 E HN 0.416 nan 8.360 nan 0.000 0.458 112 L N -0.892 120.130 121.223 -0.335 0.000 2.072 112 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 112 L C 2.347 179.106 176.870 -0.186 0.000 1.079 112 L CA 0.623 55.283 54.840 -0.300 0.000 0.752 112 L CB -0.309 41.638 42.059 -0.186 0.000 0.906 112 L HN 0.069 nan 8.230 nan 0.000 0.436 113 V N 0.190 120.017 119.914 -0.145 0.000 2.343 113 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 113 V C 2.551 178.556 176.094 -0.148 0.000 1.051 113 V CA 1.881 64.115 62.300 -0.111 0.000 1.036 113 V CB -0.498 31.276 31.823 -0.081 0.000 0.654 113 V HN 0.414 nan 8.190 nan 0.000 0.451 114 K N 0.080 120.372 120.400 -0.181 0.000 2.009 114 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 114 K C 2.365 178.805 176.600 -0.266 0.000 1.049 114 K CA 1.846 58.020 56.287 -0.187 0.000 0.929 114 K CB -0.119 32.278 32.500 -0.171 0.000 0.714 114 K HN 0.360 nan 8.250 nan 0.000 0.440 115 R N -1.580 118.636 120.500 -0.472 0.000 2.100 115 R HA -0.039 4.301 4.340 -0.001 0.000 0.220 115 R C 0.933 176.857 176.300 -0.627 0.000 1.091 115 R CA 1.126 56.779 56.100 -0.745 0.000 0.986 115 R CB 0.175 29.610 30.300 -1.443 0.000 0.888 115 R HN 0.277 nan 8.270 nan 0.000 0.444 116 Y N 0.195 120.418 120.300 -0.129 0.000 2.675 116 Y HA 0.184 4.733 4.550 -0.001 0.000 0.248 116 Y C 1.289 177.132 175.900 -0.094 0.000 1.161 116 Y CA -0.916 57.118 58.100 -0.110 0.000 1.203 116 Y CB 0.107 38.486 38.460 -0.135 0.000 1.262 116 Y HN -0.049 nan 8.280 nan 0.000 0.544 117 K N -0.148 120.255 120.400 0.005 0.000 2.211 117 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 117 K C 0.209 176.806 176.600 -0.006 0.000 1.047 117 K CA 2.090 58.371 56.287 -0.010 0.000 0.935 117 K CB -0.038 32.440 32.500 -0.037 0.000 0.728 117 K HN 0.105 nan 8.250 nan 0.000 0.452 118 D N 0.648 121.048 120.400 0.001 0.000 2.340 118 D HA 0.053 4.693 4.640 -0.001 0.000 0.217 118 D C -0.034 176.271 176.300 0.008 0.000 1.081 118 D CA 0.339 54.338 54.000 -0.002 0.000 0.842 118 D CB 0.438 41.233 40.800 -0.008 0.000 0.934 118 D HN 0.256 nan 8.370 nan 0.000 0.511 119 Q N 0.694 120.511 119.800 0.029 0.000 2.248 119 Q HA 0.299 4.639 4.340 -0.001 0.000 0.263 119 Q C -2.338 173.647 176.000 -0.024 0.000 1.007 119 Q CA -2.019 53.792 55.803 0.013 0.000 0.877 119 Q CB 1.669 30.435 28.738 0.047 0.000 1.315 119 Q HN -0.017 nan 8.270 nan 0.000 0.454 120 P HA 0.110 nan 4.420 nan 0.000 0.244 120 P C -0.684 176.565 177.300 -0.085 0.000 1.769 120 P CA 0.040 63.101 63.100 -0.066 0.000 1.102 120 P CB -0.045 31.620 31.700 -0.059 0.000 1.937 121 V N 3.427 123.287 119.914 -0.089 0.000 2.417 121 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 121 V C 0.358 176.398 176.094 -0.090 0.000 1.024 121 V CA -0.689 61.548 62.300 -0.106 0.000 0.861 121 V CB 1.625 33.368 31.823 -0.132 0.000 0.985 121 V HN 0.269 nan 8.190 nan 0.000 0.436 122 N N 3.342 121.993 118.700 -0.081 0.000 2.414 122 N HA 0.341 5.080 4.740 -0.001 0.000 0.256 122 N C -0.597 174.896 175.510 -0.029 0.000 1.029 122 N CA -0.146 52.870 53.050 -0.058 0.000 0.948 122 N CB 1.862 40.325 38.487 -0.039 0.000 1.102 122 N HN 0.422 nan 8.380 nan 0.000 0.496 123 V N 3.063 122.968 119.914 -0.014 0.000 2.333 123 V HA 0.241 4.361 4.120 -0.001 0.000 0.274 123 V C 0.230 176.344 176.094 0.033 0.000 1.028 123 V CA -0.751 61.555 62.300 0.010 0.000 0.851 123 V CB 1.347 33.169 31.823 -0.001 0.000 1.000 123 V HN 0.261 nan 8.190 nan 0.000 0.456 124 V N 6.521 126.468 119.914 0.055 0.000 2.333 124 V HA 0.414 4.534 4.120 -0.001 0.000 0.274 124 V C 0.168 176.305 176.094 0.072 0.000 1.028 124 V CA -0.408 61.927 62.300 0.059 0.000 0.851 124 V CB 1.323 33.191 31.823 0.075 0.000 1.000 124 V HN 0.717 nan 8.190 nan 0.000 0.456 125 M N 6.261 125.881 119.600 0.032 0.000 2.061 125 M HA 0.509 4.989 4.480 -0.001 0.000 0.346 125 M C -0.517 175.766 176.300 -0.028 0.000 1.112 125 M CA -0.142 55.186 55.300 0.047 0.000 1.021 125 M CB 1.255 33.858 32.600 0.005 0.000 1.530 125 M HN 0.410 nan 8.290 nan 0.000 0.437 126 I N 4.345 124.928 120.570 0.023 0.000 2.325 126 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 126 I C 0.416 176.518 176.117 -0.025 0.000 1.019 126 I CA -0.033 61.246 61.300 -0.036 0.000 1.302 126 I CB 1.046 39.045 38.000 -0.001 0.000 1.401 126 I HN 0.760 nan 8.210 nan 0.000 0.485 127 M N 3.389 122.933 119.600 -0.094 0.000 2.332 127 M HA 0.393 4.873 4.480 -0.001 0.000 0.209 127 M C 0.136 176.474 176.300 0.063 0.000 1.547 127 M CA -0.154 55.131 55.300 -0.025 0.000 1.863 127 M CB 0.880 33.446 32.600 -0.057 0.000 1.098 127 M HN 0.587 nan 8.290 nan 0.000 0.896 128 S N -1.097 114.694 115.700 0.151 0.000 2.614 128 S HA 0.144 4.613 4.470 -0.001 0.000 0.280 128 S C 0.239 175.005 174.600 0.278 0.000 1.111 128 S CA -0.070 58.258 58.200 0.214 0.000 0.847 128 S CB 0.600 63.951 63.200 0.252 0.000 1.079 128 S HN 0.679 nan 8.310 nan 0.000 0.452 129 T N 1.070 115.755 114.554 0.217 0.000 2.946 129 T HA 0.010 4.360 4.350 -0.001 0.000 0.271 129 T C 1.919 176.707 174.700 0.147 0.000 1.104 129 T CA 1.471 63.653 62.100 0.136 0.000 1.114 129 T CB -0.665 68.254 68.868 0.086 0.000 0.867 129 T HN 1.129 nan 8.240 nan 0.000 0.513 130 A N 1.414 124.374 122.820 0.232 0.000 2.070 130 A HA 0.391 4.711 4.320 -0.001 0.000 0.220 130 A C 2.688 180.450 177.584 0.298 0.000 1.159 130 A CA 1.340 53.552 52.037 0.291 0.000 0.656 130 A CB -1.099 18.137 19.000 0.393 0.000 0.800 130 A HN 0.746 nan 8.150 nan 0.000 0.453 131 A N -1.122 121.790 122.820 0.153 0.000 2.119 131 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 131 A C 1.914 179.178 177.584 -0.533 0.000 1.153 131 A CA 1.333 53.355 52.037 -0.024 0.000 0.692 131 A CB -0.225 18.853 19.000 0.130 0.000 0.799 131 A HN 0.641 nan 8.150 nan 0.000 0.458 132 Q N -1.143 118.459 119.800 -0.329 0.000 2.217 132 Q HA 0.115 4.454 4.340 -0.001 0.000 0.217 132 Q C -0.116 175.743 176.000 -0.235 0.000 0.844 132 Q CA 0.130 55.656 55.803 -0.461 0.000 0.957 132 Q CB 0.499 28.981 28.738 -0.426 0.000 1.127 132 Q HN 0.926 nan 8.270 nan 0.000 0.503 133 Q N -0.253 119.620 119.800 0.123 0.000 2.472 133 Q HA 0.482 4.822 4.340 -0.001 0.000 0.281 133 Q C -3.126 173.193 176.000 0.533 0.000 0.997 133 Q CA -2.135 53.861 55.803 0.322 0.000 0.828 133 Q CB 2.030 30.854 28.738 0.143 0.000 1.443 133 Q HN -0.242 nan 8.270 nan 0.000 0.390 134 P HA 0.326 nan 4.420 nan 0.000 0.277 134 P C -1.395 175.990 177.300 0.142 0.000 1.240 134 P CA -0.370 62.836 63.100 0.177 0.000 0.798 134 P CB 0.818 32.555 31.700 0.062 0.000 0.979 135 K N 0.904 121.370 120.400 0.110 0.000 2.581 135 K HA 0.579 4.899 4.320 -0.001 0.000 0.249 135 K C -0.656 175.993 176.600 0.083 0.000 0.966 135 K CA -0.723 55.630 56.287 0.110 0.000 0.811 135 K CB 2.301 34.896 32.500 0.159 0.000 1.223 135 K HN 0.490 nan 8.250 nan 0.000 0.438 136 A N 2.460 125.313 122.820 0.055 0.000 2.531 136 A HA -0.007 4.312 4.320 -0.001 0.000 0.236 136 A C 0.492 178.107 177.584 0.053 0.000 1.062 136 A CA 0.662 52.723 52.037 0.039 0.000 0.760 136 A CB -0.077 18.937 19.000 0.024 0.000 0.995 136 A HN 0.973 nan 8.150 nan 0.000 0.501 137 Q N -0.458 119.371 119.800 0.047 0.000 2.406 137 Q HA -0.219 4.120 4.340 -0.001 0.000 0.236 137 Q C -0.195 175.898 176.000 0.154 0.000 0.799 137 Q CA 1.809 57.649 55.803 0.062 0.000 1.286 137 Q CB -1.402 27.358 28.738 0.037 0.000 1.615 137 Q HN 0.966 nan 8.270 nan 0.000 0.621 138 E N -0.601 119.708 120.200 0.181 0.000 2.968 138 E HA 0.099 4.449 4.350 -0.001 0.000 0.202 138 E C 1.020 177.736 176.600 0.194 0.000 0.979 138 E CA 0.654 57.239 56.400 0.308 0.000 1.192 138 E CB 0.634 30.598 29.700 0.440 0.000 1.059 138 E HN 0.372 nan 8.360 nan 0.000 0.470 139 S N 0.612 116.364 115.700 0.087 0.000 2.368 139 S HA -0.211 4.259 4.470 -0.001 0.000 0.225 139 S C 2.222 176.827 174.600 0.010 0.000 1.030 139 S CA 1.918 60.127 58.200 0.015 0.000 0.999 139 S CB -0.730 62.462 63.200 -0.014 0.000 0.844 139 S HN 0.339 nan 8.310 nan 0.000 0.459 140 T N -2.285 112.297 114.554 0.047 0.000 2.985 140 T HA 0.022 4.372 4.350 -0.001 0.000 0.266 140 T C 1.655 176.415 174.700 0.100 0.000 1.076 140 T CA 0.782 62.916 62.100 0.056 0.000 1.135 140 T CB -0.759 68.157 68.868 0.081 0.000 0.890 140 T HN 0.429 nan 8.240 nan 0.000 0.480 141 Y N 1.265 121.558 120.300 -0.012 0.000 2.200 141 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 141 Y C 2.655 178.621 175.900 0.110 0.000 1.137 141 Y CA 0.216 58.327 58.100 0.019 0.000 1.163 141 Y CB -0.883 37.578 38.460 0.001 0.000 0.988 141 Y HN 0.298 nan 8.280 nan 0.000 0.518 142 C N 0.207 119.595 119.300 0.147 0.000 2.398 142 C HA -0.225 4.235 4.460 -0.001 0.000 0.276 142 C C 3.058 178.037 174.990 -0.017 0.000 1.222 142 C CA 1.336 60.401 59.018 0.077 0.000 1.746 142 C CB -1.756 25.973 27.740 -0.019 0.000 2.039 142 C HN 0.731 nan 8.230 nan 0.000 0.470 143 A N 0.832 123.603 122.820 -0.082 0.000 1.883 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 143 A C 2.305 179.908 177.584 0.032 0.000 1.186 143 A CA 2.721 54.718 52.037 -0.067 0.000 0.624 143 A CB -0.948 18.020 19.000 -0.053 0.000 0.822 143 A HN 0.713 nan 8.150 nan 0.000 0.444 144 V N -3.117 116.803 119.914 0.009 0.000 2.548 144 V HA -0.105 4.015 4.120 -0.001 0.000 0.249 144 V C 1.964 178.068 176.094 0.017 0.000 1.055 144 V CA 2.058 64.366 62.300 0.012 0.000 1.065 144 V CB -0.645 31.181 31.823 0.005 0.000 0.681 144 V HN 0.314 nan 8.190 nan 0.000 0.462 145 K N -0.616 119.773 120.400 -0.020 0.000 2.137 145 K HA -0.028 4.292 4.320 -0.001 0.000 0.202 145 K C 1.794 178.499 176.600 0.176 0.000 1.052 145 K CA 1.365 57.661 56.287 0.015 0.000 0.961 145 K CB -0.589 31.843 32.500 -0.114 0.000 0.741 145 K HN 0.655 nan 8.250 nan 0.000 0.452 146 W N 1.765 123.049 121.300 -0.026 0.000 2.321 146 W HA -0.158 4.501 4.660 -0.001 0.000 0.306 146 W C 2.439 178.965 176.519 0.011 0.000 1.217 146 W CA 1.606 58.955 57.345 0.006 0.000 1.257 146 W CB -1.010 28.452 29.460 0.003 0.000 1.145 146 W HN 0.132 nan 8.180 nan 0.000 0.509 147 A N -0.090 122.869 122.820 0.231 0.000 1.892 147 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 147 A C 2.093 179.730 177.584 0.088 0.000 1.188 147 A CA 2.763 54.879 52.037 0.131 0.000 0.631 147 A CB -1.186 17.867 19.000 0.088 0.000 0.822 147 A HN 0.097 nan 8.150 nan 0.000 0.447 148 V N 0.179 120.139 119.914 0.076 0.000 2.358 148 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 148 V C 2.501 178.625 176.094 0.049 0.000 1.047 148 V CA 2.318 64.649 62.300 0.051 0.000 1.035 148 V CB -0.736 31.116 31.823 0.048 0.000 0.658 148 V HN 0.688 nan 8.190 nan 0.000 0.452 149 K N 0.511 120.951 120.400 0.067 0.000 2.063 149 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 149 K C 2.185 178.807 176.600 0.037 0.000 1.048 149 K CA 1.781 58.105 56.287 0.061 0.000 0.928 149 K CB -0.646 31.874 32.500 0.034 0.000 0.713 149 K HN 0.485 nan 8.250 nan 0.000 0.442 150 G N 1.670 110.498 108.800 0.046 0.000 2.421 150 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 150 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 150 G C 1.415 176.333 174.900 0.031 0.000 1.171 150 G CA 0.898 46.024 45.100 0.043 0.000 0.775 150 G HN 0.309 nan 8.290 nan 0.000 0.543 151 L N 1.319 122.560 121.223 0.031 0.000 1.978 151 L HA -0.191 4.149 4.340 -0.001 0.000 0.218 151 L C 2.718 179.593 176.870 0.008 0.000 1.075 151 L CA 2.595 57.444 54.840 0.015 0.000 0.767 151 L CB -0.539 41.525 42.059 0.008 0.000 0.890 151 L HN 0.464 nan 8.230 nan 0.000 0.434 152 I N -3.095 117.481 120.570 0.011 0.000 2.353 152 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 152 I C 2.054 178.181 176.117 0.017 0.000 1.119 152 I CA 1.286 62.590 61.300 0.008 0.000 1.417 152 I CB -0.923 37.079 38.000 0.004 0.000 1.078 152 I HN 0.180 nan 8.210 nan 0.000 0.421 153 E N 1.439 121.652 120.200 0.023 0.000 2.153 153 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 153 E C 2.311 178.919 176.600 0.014 0.000 0.988 153 E CA 1.503 57.915 56.400 0.021 0.000 0.811 153 E CB -0.332 29.378 29.700 0.015 0.000 0.746 153 E HN 0.613 nan 8.360 nan 0.000 0.466 154 S N 0.545 116.251 115.700 0.011 0.000 2.371 154 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 154 S C 2.273 176.874 174.600 0.002 0.000 1.029 154 S CA 0.800 59.004 58.200 0.007 0.000 0.978 154 S CB -0.094 63.111 63.200 0.007 0.000 0.833 154 S HN 0.051 nan 8.310 nan 0.000 0.466 155 V N 2.031 121.944 119.914 -0.001 0.000 2.490 155 V HA -0.143 3.977 4.120 -0.001 0.000 0.250 155 V C 2.363 178.455 176.094 -0.002 0.000 1.061 155 V CA 1.523 63.818 62.300 -0.007 0.000 1.064 155 V CB -0.658 31.155 31.823 -0.016 0.000 0.670 155 V HN 0.347 nan 8.190 nan 0.000 0.461 156 R N -0.274 120.231 120.500 0.008 0.000 2.105 156 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 156 R C 2.222 178.531 176.300 0.014 0.000 1.135 156 R CA 1.401 57.512 56.100 0.018 0.000 0.967 156 R CB -0.387 29.933 30.300 0.034 0.000 0.861 156 R HN 0.450 nan 8.270 nan 0.000 0.442 157 L N 0.265 121.494 121.223 0.010 0.000 2.093 157 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 157 L C 2.010 178.881 176.870 0.001 0.000 1.085 157 L CA 1.287 56.131 54.840 0.007 0.000 0.755 157 L CB -0.390 41.672 42.059 0.005 0.000 0.904 157 L HN 0.214 nan 8.230 nan 0.000 0.435 158 E N 0.351 120.549 120.200 -0.004 0.000 2.204 158 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 158 E C 1.833 178.426 176.600 -0.012 0.000 0.989 158 E CA 0.859 57.253 56.400 -0.010 0.000 0.824 158 E CB 0.005 29.696 29.700 -0.015 0.000 0.756 158 E HN 0.512 nan 8.360 nan 0.000 0.477 159 L N 0.651 121.868 121.223 -0.010 0.000 2.628 159 L HA 0.103 4.442 4.340 -0.001 0.000 0.229 159 L C 0.963 177.827 176.870 -0.010 0.000 1.137 159 L CA -0.374 54.458 54.840 -0.014 0.000 0.909 159 L CB -0.355 41.693 42.059 -0.018 0.000 1.137 159 L HN -0.058 nan 8.230 nan 0.000 0.470 160 K N 0.883 121.281 120.400 -0.003 0.000 2.484 160 K HA 0.343 4.663 4.320 -0.001 0.000 0.280 160 K C 1.305 177.902 176.600 -0.005 0.000 1.013 160 K CA 0.461 56.749 56.287 0.001 0.000 1.029 160 K CB -0.560 31.943 32.500 0.005 0.000 0.902 160 K HN 0.475 nan 8.250 nan 0.000 0.481 161 G N 1.084 109.881 108.800 -0.005 0.000 2.153 161 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.252 161 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.252 161 G C 0.150 175.040 174.900 -0.018 0.000 0.994 161 G CA 0.724 45.818 45.100 -0.010 0.000 0.698 161 G HN 0.773 nan 8.290 nan 0.000 0.521 162 K N -0.487 119.899 120.400 -0.024 0.000 2.281 162 K HA 0.495 4.815 4.320 -0.001 0.000 0.242 162 K C -1.714 174.858 176.600 -0.046 0.000 0.971 162 K CA -1.558 54.710 56.287 -0.030 0.000 0.834 162 K CB 2.580 35.064 32.500 -0.027 0.000 1.181 162 K HN -0.048 nan 8.250 nan 0.000 0.435 163 P HA -0.016 nan 4.420 nan 0.000 0.231 163 P C 0.362 177.611 177.300 -0.086 0.000 1.168 163 P CA 0.581 63.642 63.100 -0.065 0.000 0.779 163 P CB 0.388 32.059 31.700 -0.049 0.000 0.844 164 M N 0.837 120.397 119.600 -0.066 0.000 2.217 164 M HA 0.145 4.625 4.480 -0.001 0.000 0.352 164 M C -0.448 175.798 176.300 -0.091 0.000 1.376 164 M CA 0.414 55.674 55.300 -0.068 0.000 1.107 164 M CB 0.307 32.886 32.600 -0.035 0.000 1.723 164 M HN -0.248 nan 8.290 nan 0.000 0.461 165 K N 5.660 125.986 120.400 -0.123 0.000 2.259 165 K HA 0.634 4.954 4.320 -0.001 0.000 0.249 165 K C -1.242 175.330 176.600 -0.046 0.000 0.942 165 K CA -0.709 55.495 56.287 -0.137 0.000 0.816 165 K CB 2.216 34.495 32.500 -0.368 0.000 1.155 165 K HN 0.681 nan 8.250 nan 0.000 0.428 166 I N 3.434 124.015 120.570 0.019 0.000 2.362 166 I HA 0.267 4.437 4.170 -0.001 0.000 0.289 166 I C -0.710 175.474 176.117 0.112 0.000 0.994 166 I CA -1.068 60.260 61.300 0.046 0.000 1.158 166 I CB 1.092 39.110 38.000 0.029 0.000 1.315 166 I HN 0.275 nan 8.210 nan 0.000 0.451 167 I N 5.438 126.065 120.570 0.094 0.000 2.359 167 I HA 0.499 4.668 4.170 -0.001 0.000 0.294 167 I C 0.468 176.592 176.117 0.011 0.000 0.987 167 I CA -1.029 60.332 61.300 0.102 0.000 1.225 167 I CB 1.343 39.409 38.000 0.110 0.000 1.366 167 I HN 0.537 nan 8.210 nan 0.000 0.466 168 A N 6.518 129.321 122.820 -0.029 0.000 2.304 168 A HA 0.823 5.143 4.320 -0.001 0.000 0.323 168 A C -0.734 176.664 177.584 -0.310 0.000 1.195 168 A CA -0.482 51.431 52.037 -0.207 0.000 0.826 168 A CB 0.991 19.897 19.000 -0.157 0.000 1.184 168 A HN 0.442 nan 8.150 nan 0.000 0.496 169 V N 2.600 122.233 119.914 -0.468 0.000 2.531 169 V HA 0.385 4.505 4.120 -0.001 0.000 0.301 169 V C -1.528 174.314 176.094 -0.421 0.000 1.034 169 V CA -0.321 61.805 62.300 -0.289 0.000 0.865 169 V CB 1.360 33.122 31.823 -0.101 0.000 0.995 169 V HN 0.781 nan 8.190 nan 0.000 0.424 170 Y N 5.340 125.650 120.300 0.016 0.000 2.863 170 Y HA 0.456 5.006 4.550 -0.001 0.000 0.348 170 Y C -2.518 173.392 175.900 0.016 0.000 1.028 170 Y CA -2.785 55.322 58.100 0.013 0.000 1.213 170 Y CB 1.332 39.788 38.460 -0.008 0.000 1.120 170 Y HN 0.466 nan 8.280 nan 0.000 0.598 171 P HA 0.364 nan 4.420 nan 0.000 0.278 171 P C 0.154 177.498 177.300 0.072 0.000 1.238 171 P CA -0.208 62.935 63.100 0.072 0.000 0.794 171 P CB 1.511 33.240 31.700 0.049 0.000 0.955 172 G N 0.053 108.861 108.800 0.014 0.000 2.719 172 G HA2 0.513 4.472 3.960 -0.001 0.000 0.298 172 G HA3 0.513 4.472 3.960 -0.001 0.000 0.298 172 G C -0.018 174.799 174.900 -0.137 0.000 1.433 172 G CA -0.553 44.534 45.100 -0.023 0.000 1.034 172 G HN 0.758 nan 8.290 nan 0.000 0.517 173 G N 0.605 109.246 108.800 -0.266 0.000 2.291 173 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.271 173 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.271 173 G C 0.247 174.668 174.900 -0.798 0.000 1.099 173 G CA 0.635 45.359 45.100 -0.627 0.000 0.919 173 G HN 0.663 nan 8.290 nan 0.000 0.496 192 M N 3.279 122.898 119.600 0.032 0.000 2.227 192 M HA 0.343 4.823 4.480 -0.001 0.000 0.349 192 M C 0.215 176.539 176.300 0.041 0.000 1.443 192 M CA 0.003 55.306 55.300 0.006 0.000 1.110 192 M CB 0.531 33.094 32.600 -0.063 0.000 1.773 192 M HN 0.647 nan 8.290 nan 0.000 0.463 193 S N 4.247 119.978 115.700 0.051 0.000 2.585 193 S HA 0.349 4.818 4.470 -0.001 0.000 0.273 193 S C 1.058 175.675 174.600 0.027 0.000 1.339 193 S CA -0.288 57.941 58.200 0.049 0.000 1.028 193 S CB 1.323 64.545 63.200 0.037 0.000 0.906 193 S HN 0.839 nan 8.310 nan 0.000 0.528 194 A N 1.252 124.090 122.820 0.030 0.000 1.933 194 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 194 A C 2.134 179.723 177.584 0.008 0.000 1.175 194 A CA 1.674 53.723 52.037 0.021 0.000 0.628 194 A CB -1.113 17.901 19.000 0.025 0.000 0.814 194 A HN 1.043 nan 8.150 nan 0.000 0.444 195 E N -0.140 120.062 120.200 0.004 0.000 2.051 195 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 195 E C 1.176 177.768 176.600 -0.014 0.000 0.991 195 E CA 1.572 57.965 56.400 -0.011 0.000 0.799 195 E CB -0.151 29.542 29.700 -0.012 0.000 0.748 195 E HN 0.561 nan 8.360 nan 0.000 0.449 196 D N 0.102 120.500 120.400 -0.003 0.000 2.162 196 D HA -0.047 4.593 4.640 -0.001 0.000 0.203 196 D C 1.874 178.174 176.300 0.000 0.000 0.967 196 D CA 1.040 55.038 54.000 -0.003 0.000 0.840 196 D CB -0.219 40.583 40.800 0.004 0.000 0.972 196 D HN 0.307 nan 8.370 nan 0.000 0.482 197 A N 1.673 124.495 122.820 0.003 0.000 1.873 197 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 197 A C 2.386 179.976 177.584 0.011 0.000 1.193 197 A CA 2.568 54.609 52.037 0.006 0.000 0.629 197 A CB -0.885 18.119 19.000 0.006 0.000 0.826 197 A HN 0.239 nan 8.150 nan 0.000 0.447 198 A N -0.408 122.415 122.820 0.004 0.000 1.892 198 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 198 A C 2.207 179.785 177.584 -0.010 0.000 1.188 198 A CA 1.719 53.754 52.037 -0.003 0.000 0.631 198 A CB -0.729 18.254 19.000 -0.028 0.000 0.822 198 A HN 0.502 nan 8.150 nan 0.000 0.447 199 L N -1.446 119.762 121.223 -0.024 0.000 2.012 199 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 199 L C 2.930 179.817 176.870 0.029 0.000 1.073 199 L CA 1.849 56.679 54.840 -0.016 0.000 0.748 199 L CB -0.440 41.607 42.059 -0.021 0.000 0.891 199 L HN 0.425 nan 8.230 nan 0.000 0.431 200 M N -0.876 118.737 119.600 0.022 0.000 2.132 200 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 200 M C 2.300 178.620 176.300 0.034 0.000 1.065 200 M CA 1.754 57.069 55.300 0.025 0.000 1.122 200 M CB -0.253 32.357 32.600 0.017 0.000 1.365 200 M HN 0.182 nan 8.290 nan 0.000 0.411 201 I N -0.915 119.679 120.570 0.040 0.000 2.179 201 I HA -0.337 3.832 4.170 -0.001 0.000 0.242 201 I C 2.713 178.862 176.117 0.054 0.000 1.088 201 I CA 1.255 62.583 61.300 0.046 0.000 1.357 201 I CB -0.770 37.262 38.000 0.053 0.000 1.051 201 I HN 0.403 nan 8.210 nan 0.000 0.409 202 H N 1.124 120.161 119.070 -0.054 0.000 2.389 202 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 202 H C 2.117 177.405 175.328 -0.067 0.000 1.081 202 H CA 1.818 57.798 56.048 -0.112 0.000 1.345 202 H CB -0.013 29.596 29.762 -0.256 0.000 1.393 202 H HN 0.338 nan 8.280 nan 0.000 0.520 203 G N -0.345 108.486 108.800 0.053 0.000 2.464 203 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.217 203 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.217 203 G C 1.853 176.738 174.900 -0.026 0.000 1.138 203 G CA 0.603 45.712 45.100 0.016 0.000 0.793 203 G HN 0.538 nan 8.290 nan 0.000 0.539 204 A N 0.154 122.966 122.820 -0.014 0.000 1.975 204 A HA 0.391 4.711 4.320 -0.001 0.000 0.215 204 A C 1.242 178.817 177.584 -0.015 0.000 1.170 204 A CA -0.085 51.946 52.037 -0.009 0.000 0.656 204 A CB -0.188 18.815 19.000 0.005 0.000 0.821 204 A HN 0.271 nan 8.150 nan 0.000 0.449 205 L N 0.809 122.018 121.223 -0.024 0.000 2.462 205 L HA 0.385 4.725 4.340 -0.001 0.000 0.272 205 L C 0.223 177.084 176.870 -0.014 0.000 1.166 205 L CA -0.109 54.730 54.840 -0.002 0.000 0.880 205 L CB 0.403 42.473 42.059 0.019 0.000 1.142 205 L HN 0.377 nan 8.230 nan 0.000 0.473 206 A N 4.577 127.411 122.820 0.023 0.000 2.574 206 A HA 0.541 4.861 4.320 -0.001 0.000 0.297 206 A C -1.019 176.609 177.584 0.074 0.000 1.062 206 A CA -0.760 51.292 52.037 0.026 0.000 0.686 206 A CB 1.415 20.421 19.000 0.010 0.000 1.285 206 A HN 0.769 nan 8.150 nan 0.000 0.403 207 N N 1.915 120.656 118.700 0.067 0.000 2.623 207 N HA 0.396 5.136 4.740 -0.001 0.000 0.256 207 N C -1.452 174.092 175.510 0.057 0.000 1.045 207 N CA -0.432 52.674 53.050 0.093 0.000 0.863 207 N CB 1.229 39.752 38.487 0.059 0.000 1.182 207 N HN 0.426 nan 8.380 nan 0.000 0.523 208 I N 1.627 122.232 120.570 0.059 0.000 2.406 208 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 208 I C 1.391 177.531 176.117 0.039 0.000 0.999 208 I CA 0.177 61.499 61.300 0.037 0.000 1.124 208 I CB 0.621 38.637 38.000 0.027 0.000 1.289 208 I HN 0.717 nan 8.210 nan 0.000 0.441 209 G N 7.162 115.978 108.800 0.028 0.000 2.622 209 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.307 209 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.307 209 G C 0.608 175.527 174.900 0.033 0.000 1.226 209 G CA 0.449 45.564 45.100 0.025 0.000 0.997 209 G HN 0.559 nan 8.290 nan 0.000 0.551 210 N N 2.574 121.295 118.700 0.035 0.000 2.322 210 N HA 0.440 5.180 4.740 -0.001 0.000 0.216 210 N C 0.512 176.069 175.510 0.078 0.000 1.144 210 N CA 1.216 54.292 53.050 0.044 0.000 0.830 210 N CB 0.265 38.772 38.487 0.033 0.000 1.034 210 N HN 0.946 nan 8.380 nan 0.000 0.484 211 G N -0.687 108.171 108.800 0.097 0.000 2.642 211 G HA2 0.574 4.533 3.960 -0.001 0.000 0.293 211 G HA3 0.574 4.533 3.960 -0.001 0.000 0.293 211 G C -1.714 173.324 174.900 0.230 0.000 1.341 211 G CA -0.663 44.521 45.100 0.140 0.000 0.916 211 G HN 0.156 nan 8.290 nan 0.000 0.474 212 Y N -1.689 118.610 120.300 -0.002 0.000 2.597 212 Y HA 0.676 5.226 4.550 -0.001 0.000 0.340 212 Y C -0.980 174.920 175.900 0.001 0.000 1.097 212 Y CA -1.595 56.504 58.100 -0.002 0.000 1.037 212 Y CB 1.535 39.993 38.460 -0.002 0.000 1.305 212 Y HN 0.400 nan 8.280 nan 0.000 0.463 213 V N 3.316 123.175 119.914 -0.090 0.000 2.387 213 V HA 0.093 4.213 4.120 -0.001 0.000 0.260 213 V C 0.764 176.749 176.094 -0.180 0.000 1.054 213 V CA 0.765 62.977 62.300 -0.146 0.000 0.967 213 V CB 0.279 32.082 31.823 -0.033 0.000 1.036 213 V HN 0.976 nan 8.190 nan 0.000 0.481 214 S N 2.414 117.889 115.700 -0.375 0.000 2.486 214 S HA 0.164 4.634 4.470 -0.001 0.000 0.220 214 S C 0.137 174.713 174.600 -0.041 0.000 1.011 214 S CA -0.184 57.866 58.200 -0.249 0.000 0.921 214 S CB 0.135 63.066 63.200 -0.448 0.000 0.785 214 S HN 0.745 nan 8.310 nan 0.000 0.517 215 D N 0.144 120.524 120.400 -0.034 0.000 2.990 215 D HA 0.582 5.221 4.640 -0.001 0.000 0.227 215 D C -1.511 174.826 176.300 0.063 0.000 1.249 215 D CA -0.336 53.700 54.000 0.060 0.000 0.891 215 D CB 2.123 42.993 40.800 0.117 0.000 1.647 215 D HN 0.268 nan 8.370 nan 0.000 0.530 216 I N 0.988 121.622 120.570 0.107 0.000 2.607 216 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 216 I C -1.474 174.742 176.117 0.165 0.000 1.129 216 I CA -0.264 61.090 61.300 0.091 0.000 1.042 216 I CB 1.952 39.978 38.000 0.043 0.000 1.242 216 I HN 0.311 nan 8.210 nan 0.000 0.421 217 T N 6.444 121.075 114.554 0.128 0.000 2.807 217 T HA 0.574 4.924 4.350 -0.001 0.000 0.279 217 T C -0.784 173.956 174.700 0.068 0.000 0.993 217 T CA -0.418 61.761 62.100 0.131 0.000 0.970 217 T CB 1.876 70.791 68.868 0.079 0.000 0.950 217 T HN 0.301 nan 8.240 nan 0.000 0.441 218 V N 4.021 123.973 119.914 0.063 0.000 2.531 218 V HA 0.534 4.654 4.120 -0.001 0.000 0.301 218 V C -0.392 175.711 176.094 0.014 0.000 1.034 218 V CA -0.920 61.398 62.300 0.031 0.000 0.865 218 V CB 1.847 33.686 31.823 0.027 0.000 0.995 218 V HN 0.847 nan 8.190 nan 0.000 0.424 219 N N 2.030 120.729 118.700 -0.001 0.000 2.312 219 N HA 0.639 5.379 4.740 -0.001 0.000 0.296 219 N C -0.183 175.309 175.510 -0.030 0.000 1.193 219 N CA -1.003 52.034 53.050 -0.020 0.000 0.773 219 N CB 1.961 40.440 38.487 -0.013 0.000 1.435 219 N HN 0.661 nan 8.380 nan 0.000 0.484 220 R N 0.000 120.466 120.500 -0.056 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 220 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 220 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535