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 3k9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANIAVQRIK REFKEVLKSE ETSKNQIKVD LVDENFTELR GEIAGPPDTP DATA SEQUENCE YEGGRYQLEI KIPETYPFNP PKVRFITKIW HPNISSVTGA ICLDILKDQW DATA SEQUENCE AAAMTLRTVL LSLQALLAAA EPDDPQDAVV ANQYKQNPEM FKQTARLWAH DATA SEQUENCE VYAGAPVSSP EYTKKIENLC AMGFDRNAVI VALSSKSWDV ETATELLLS 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 A N 0.674 123.510 122.820 0.026 0.000 2.415 2 A HA 0.245 4.563 4.320 -0.004 0.000 0.248 2 A C 0.484 178.095 177.584 0.045 0.000 1.299 2 A CA 0.072 52.130 52.037 0.034 0.000 0.899 2 A CB -0.379 18.641 19.000 0.033 0.000 0.997 2 A HN 0.666 nan 8.150 nan 0.000 0.506 3 N N 1.151 119.876 118.700 0.042 0.000 2.508 3 N HA 0.301 5.038 4.740 -0.004 0.000 0.253 3 N C 0.949 176.496 175.510 0.060 0.000 1.145 3 N CA -0.123 52.958 53.050 0.052 0.000 0.973 3 N CB -0.344 38.166 38.487 0.038 0.000 1.305 3 N HN 0.393 nan 8.380 nan 0.000 0.506 4 I N 1.401 122.019 120.570 0.080 0.000 2.352 4 I HA -0.344 3.823 4.170 -0.004 0.000 0.214 4 I C 1.090 177.247 176.117 0.066 0.000 0.961 4 I CA 1.386 62.733 61.300 0.079 0.000 1.290 4 I CB -0.426 37.632 38.000 0.097 0.000 0.997 4 I HN 0.517 nan 8.210 nan 0.000 0.375 5 A N 0.858 123.735 122.820 0.094 0.000 2.922 5 A HA 0.400 4.718 4.320 -0.004 0.000 0.298 5 A C 0.926 178.536 177.584 0.044 0.000 1.588 5 A CA -0.288 51.794 52.037 0.075 0.000 1.288 5 A CB -0.377 18.676 19.000 0.089 0.000 1.130 5 A HN 0.406 nan 8.150 nan 0.000 0.557 6 V N 0.065 119.974 119.914 -0.008 0.000 3.510 6 V HA 0.003 4.121 4.120 -0.004 0.000 0.270 6 V C 0.957 176.951 176.094 -0.167 0.000 1.201 6 V CA 1.320 63.572 62.300 -0.079 0.000 1.166 6 V CB -1.150 30.651 31.823 -0.036 0.000 0.825 6 V HN 0.796 nan 8.190 nan 0.000 0.484 7 Q N 1.121 120.866 119.800 -0.092 0.000 2.842 7 Q HA 0.468 4.806 4.340 -0.004 0.000 0.323 7 Q C 0.754 176.718 176.000 -0.060 0.000 1.111 7 Q CA -0.218 55.526 55.803 -0.098 0.000 1.047 7 Q CB 0.207 28.912 28.738 -0.055 0.000 1.280 7 Q HN 0.640 nan 8.270 nan 0.000 0.475 8 R N 1.259 121.714 120.500 -0.075 0.000 2.843 8 R HA 0.025 4.363 4.340 -0.004 0.000 0.045 8 R C 0.740 177.031 176.300 -0.016 0.000 0.808 8 R CA 0.114 56.213 56.100 -0.002 0.000 2.872 8 R CB -0.097 30.255 30.300 0.087 0.000 1.270 8 R HN 0.448 nan 8.270 nan 0.000 0.510 9 I N 2.511 123.031 120.570 -0.084 0.000 2.286 9 I HA -0.205 3.962 4.170 -0.004 0.000 0.248 9 I C 1.818 177.805 176.117 -0.216 0.000 1.115 9 I CA 1.593 62.815 61.300 -0.129 0.000 1.392 9 I CB -0.816 37.049 38.000 -0.224 0.000 1.065 9 I HN 0.273 nan 8.210 nan 0.000 0.418 10 K N 0.214 120.343 120.400 -0.452 0.000 2.025 10 K HA -0.172 4.146 4.320 -0.004 0.000 0.207 10 K C 2.303 178.850 176.600 -0.088 0.000 1.049 10 K CA 1.141 57.149 56.287 -0.465 0.000 0.933 10 K CB -0.147 32.062 32.500 -0.485 0.000 0.714 10 K HN 0.195 nan 8.250 nan 0.000 0.438 11 R N 1.573 122.040 120.500 -0.055 0.000 2.066 11 R HA -0.123 4.214 4.340 -0.004 0.000 0.232 11 R C 1.750 178.084 176.300 0.055 0.000 1.131 11 R CA 1.538 57.643 56.100 0.010 0.000 0.955 11 R CB 0.040 30.340 30.300 -0.001 0.000 0.851 11 R HN 0.201 nan 8.270 nan 0.000 0.432 12 E N -0.578 119.660 120.200 0.064 0.000 2.338 12 E HA -0.193 4.155 4.350 -0.004 0.000 0.197 12 E C 1.533 178.202 176.600 0.114 0.000 1.007 12 E CA 0.807 57.256 56.400 0.082 0.000 0.849 12 E CB -0.057 29.702 29.700 0.098 0.000 0.774 12 E HN 0.328 nan 8.360 nan 0.000 0.506 13 F N 1.820 121.765 119.950 -0.008 0.000 2.187 13 F HA -0.076 4.448 4.527 -0.005 0.000 0.295 13 F C 1.932 177.754 175.800 0.036 0.000 1.091 13 F CA 1.200 59.222 58.000 0.037 0.000 1.308 13 F CB 0.189 39.238 39.000 0.082 0.000 1.030 13 F HN -0.217 nan 8.300 nan 0.000 0.487 14 K N 0.325 120.874 120.400 0.248 0.000 1.991 14 K HA -0.270 4.048 4.320 -0.004 0.000 0.212 14 K C 2.076 178.692 176.600 0.026 0.000 1.049 14 K CA 1.889 58.258 56.287 0.137 0.000 0.932 14 K CB -0.619 31.944 32.500 0.105 0.000 0.717 14 K HN 0.319 nan 8.250 nan 0.000 0.441 15 E N 0.893 121.109 120.200 0.026 0.000 2.149 15 E HA -0.293 4.054 4.350 -0.004 0.000 0.215 15 E C 1.924 178.506 176.600 -0.030 0.000 1.055 15 E CA 2.291 58.693 56.400 0.002 0.000 0.870 15 E CB -0.051 29.657 29.700 0.013 0.000 0.764 15 E HN 0.101 nan 8.360 nan 0.000 0.463 16 V N 1.117 120.989 119.914 -0.069 0.000 2.295 16 V HA -0.275 3.842 4.120 -0.004 0.000 0.246 16 V C 2.532 178.553 176.094 -0.122 0.000 1.049 16 V CA 1.878 64.114 62.300 -0.107 0.000 1.024 16 V CB -0.546 31.173 31.823 -0.173 0.000 0.648 16 V HN 0.318 nan 8.190 nan 0.000 0.447 17 L N -0.136 120.987 121.223 -0.167 0.000 2.046 17 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 17 L C 2.269 179.108 176.870 -0.053 0.000 1.077 17 L CA 1.662 56.428 54.840 -0.123 0.000 0.747 17 L CB -0.699 41.293 42.059 -0.112 0.000 0.896 17 L HN 0.318 nan 8.230 nan 0.000 0.432 18 K N 0.243 120.624 120.400 -0.032 0.000 2.487 18 K HA 0.056 4.374 4.320 -0.004 0.000 0.192 18 K C 0.935 177.527 176.600 -0.013 0.000 1.027 18 K CA 0.092 56.372 56.287 -0.012 0.000 1.054 18 K CB -0.045 32.456 32.500 0.002 0.000 0.824 18 K HN 0.343 nan 8.250 nan 0.000 0.510 19 S N 0.767 116.454 115.700 -0.022 0.000 2.603 19 S HA 0.076 4.544 4.470 -0.004 0.000 0.268 19 S C 0.953 175.547 174.600 -0.010 0.000 1.317 19 S CA -0.665 57.526 58.200 -0.016 0.000 1.012 19 S CB 1.286 64.473 63.200 -0.021 0.000 0.926 19 S HN 0.162 nan 8.310 nan 0.000 0.539 20 E N 0.880 121.077 120.200 -0.004 0.000 2.274 20 E HA -0.120 4.228 4.350 -0.004 0.000 0.194 20 E C 1.350 177.951 176.600 0.001 0.000 0.996 20 E CA 0.900 57.300 56.400 0.000 0.000 0.840 20 E CB -0.129 29.573 29.700 0.003 0.000 0.772 20 E HN 0.716 nan 8.360 nan 0.000 0.491 21 E N 0.436 120.636 120.200 -0.001 0.000 2.072 21 E HA -0.116 4.231 4.350 -0.004 0.000 0.191 21 E C 2.137 178.737 176.600 -0.000 0.000 0.985 21 E CA 1.696 58.097 56.400 0.003 0.000 0.801 21 E CB -0.414 29.286 29.700 0.001 0.000 0.750 21 E HN 0.223 nan 8.360 nan 0.000 0.452 22 T N -0.227 114.320 114.554 -0.011 0.000 2.788 22 T HA -0.169 4.179 4.350 -0.004 0.000 0.268 22 T C 2.051 176.748 174.700 -0.006 0.000 1.044 22 T CA 1.429 63.519 62.100 -0.016 0.000 1.139 22 T CB -0.438 68.409 68.868 -0.034 0.000 0.867 22 T HN 0.273 nan 8.240 nan 0.000 0.454 23 S N 1.620 117.318 115.700 -0.002 0.000 2.414 23 S HA 0.068 4.536 4.470 -0.004 0.000 0.227 23 S C 1.850 176.455 174.600 0.008 0.000 1.022 23 S CA 0.401 58.602 58.200 0.003 0.000 0.958 23 S CB -0.330 62.872 63.200 0.003 0.000 0.797 23 S HN 0.369 nan 8.310 nan 0.000 0.493 24 K N 0.997 121.403 120.400 0.009 0.000 2.525 24 K HA 0.138 4.455 4.320 -0.004 0.000 0.192 24 K C -0.339 176.273 176.600 0.020 0.000 1.029 24 K CA 0.255 56.551 56.287 0.015 0.000 1.029 24 K CB -0.308 32.202 32.500 0.017 0.000 0.814 24 K HN 0.390 nan 8.250 nan 0.000 0.503 25 N N 0.769 119.479 118.700 0.016 0.000 2.735 25 N HA -0.195 4.543 4.740 -0.004 0.000 0.248 25 N C 0.355 175.884 175.510 0.032 0.000 1.083 25 N CA 0.769 53.831 53.050 0.021 0.000 0.703 25 N CB -0.630 37.871 38.487 0.023 0.000 1.005 25 N HN 0.317 nan 8.380 nan 0.000 0.550 26 Q N -0.606 119.212 119.800 0.030 0.000 2.304 26 Q HA 0.262 4.600 4.340 -0.004 0.000 0.204 26 Q C 1.172 177.195 176.000 0.038 0.000 0.936 26 Q CA 0.921 56.749 55.803 0.042 0.000 0.878 26 Q CB 0.655 29.416 28.738 0.038 0.000 0.983 26 Q HN 0.779 nan 8.270 nan 0.000 0.516 27 I N -1.771 118.809 120.570 0.016 0.000 2.865 27 I HA 0.663 4.830 4.170 -0.004 0.000 0.302 27 I C -1.190 174.914 176.117 -0.022 0.000 1.140 27 I CA -1.190 60.110 61.300 0.000 0.000 1.021 27 I CB 2.721 40.715 38.000 -0.010 0.000 1.233 27 I HN -0.101 nan 8.210 nan 0.000 0.427 28 K N 3.719 124.097 120.400 -0.037 0.000 2.597 28 K HA 0.769 5.086 4.320 -0.004 0.000 0.282 28 K C -2.434 174.113 176.600 -0.088 0.000 0.975 28 K CA -0.793 55.455 56.287 -0.065 0.000 0.867 28 K CB 2.764 35.241 32.500 -0.038 0.000 1.465 28 K HN 0.628 nan 8.250 nan 0.000 0.417 29 V N 0.939 120.763 119.914 -0.151 0.000 3.078 29 V HA 0.637 4.754 4.120 -0.004 0.000 0.311 29 V C -1.908 174.128 176.094 -0.096 0.000 1.138 29 V CA -0.319 61.889 62.300 -0.153 0.000 1.007 29 V CB 2.241 33.903 31.823 -0.269 0.000 1.045 29 V HN 0.973 nan 8.190 nan 0.000 0.432 30 D N 3.044 123.483 120.400 0.066 0.000 2.753 30 D HA 0.414 5.052 4.640 -0.004 0.000 0.224 30 D C -0.974 175.460 176.300 0.224 0.000 1.213 30 D CA -0.251 53.859 54.000 0.184 0.000 0.833 30 D CB 2.656 43.503 40.800 0.078 0.000 1.607 30 D HN 0.542 nan 8.370 nan 0.000 0.463 31 L N 1.499 122.819 121.223 0.162 0.000 2.395 31 L HA 0.270 4.607 4.340 -0.004 0.000 0.269 31 L C 1.356 178.156 176.870 -0.116 0.000 1.133 31 L CA -0.189 54.587 54.840 -0.106 0.000 0.812 31 L CB 1.517 43.312 42.059 -0.440 0.000 1.125 31 L HN 0.354 nan 8.230 nan 0.000 0.452 32 V N -1.030 118.795 119.914 -0.149 0.000 2.996 32 V HA 0.219 4.336 4.120 -0.004 0.000 0.235 32 V C 0.037 176.052 176.094 -0.133 0.000 1.205 32 V CA 0.251 62.487 62.300 -0.106 0.000 1.225 32 V CB 0.787 32.572 31.823 -0.065 0.000 0.995 32 V HN 0.823 nan 8.190 nan 0.000 0.484 33 D N -0.472 119.826 120.400 -0.169 0.000 2.342 33 D HA 0.345 4.982 4.640 -0.004 0.000 0.243 33 D C 0.650 176.817 176.300 -0.221 0.000 1.019 33 D CA -0.376 53.532 54.000 -0.153 0.000 0.864 33 D CB 2.167 42.908 40.800 -0.099 0.000 1.315 33 D HN 0.120 nan 8.370 nan 0.000 0.468 34 E N 1.115 121.219 120.200 -0.160 0.000 2.045 34 E HA -0.291 4.057 4.350 -0.004 0.000 0.212 34 E C 1.473 177.996 176.600 -0.127 0.000 1.039 34 E CA 1.952 58.261 56.400 -0.151 0.000 0.860 34 E CB -0.376 29.277 29.700 -0.078 0.000 0.776 34 E HN 0.714 nan 8.360 nan 0.000 0.467 35 N N -1.204 117.467 118.700 -0.050 0.000 2.322 35 N HA -0.230 4.507 4.740 -0.004 0.000 0.189 35 N C -0.431 175.162 175.510 0.139 0.000 1.012 35 N CA 0.531 53.599 53.050 0.029 0.000 0.880 35 N CB 0.014 38.510 38.487 0.014 0.000 0.967 35 N HN 0.132 nan 8.380 nan 0.000 0.439 36 F N -1.338 118.557 119.950 -0.091 0.000 2.969 36 F HA -0.209 4.315 4.527 -0.005 0.000 0.326 36 F C 1.001 176.739 175.800 -0.104 0.000 0.933 36 F CA 0.950 58.881 58.000 -0.115 0.000 1.229 36 F CB -1.880 37.041 39.000 -0.132 0.000 1.320 36 F HN 0.152 nan 8.300 nan 0.000 0.657 37 T N -3.843 110.742 114.554 0.052 0.000 3.003 37 T HA 0.265 4.612 4.350 -0.004 0.000 0.261 37 T C 0.347 175.031 174.700 -0.028 0.000 1.003 37 T CA 0.466 62.568 62.100 0.003 0.000 0.917 37 T CB 0.751 69.613 68.868 -0.010 0.000 1.084 37 T HN 0.434 nan 8.240 nan 0.000 0.522 38 E N 1.342 121.523 120.200 -0.032 0.000 2.283 38 E HA 0.457 4.805 4.350 -0.004 0.000 0.258 38 E C -1.299 175.280 176.600 -0.035 0.000 0.893 38 E CA -0.734 55.642 56.400 -0.040 0.000 0.798 38 E CB 1.069 30.741 29.700 -0.047 0.000 1.242 38 E HN 0.066 nan 8.360 nan 0.000 0.414 39 L N 2.371 123.596 121.223 0.004 0.000 2.335 39 L HA 0.599 4.936 4.340 -0.004 0.000 0.268 39 L C 0.197 177.077 176.870 0.017 0.000 1.016 39 L CA -0.741 54.128 54.840 0.049 0.000 0.805 39 L CB 1.010 43.159 42.059 0.151 0.000 1.311 39 L HN 0.583 nan 8.230 nan 0.000 0.456 40 R N -0.194 120.326 120.500 0.032 0.000 2.451 40 R HA 0.604 4.942 4.340 -0.004 0.000 0.307 40 R C -0.532 175.766 176.300 -0.003 0.000 0.965 40 R CA -0.323 55.779 56.100 0.002 0.000 0.865 40 R CB 1.516 31.818 30.300 0.004 0.000 1.174 40 R HN 0.859 nan 8.270 nan 0.000 0.455 41 G N 1.894 110.672 108.800 -0.037 0.000 2.461 41 G HA2 0.349 4.306 3.960 -0.004 0.000 0.329 41 G HA3 0.349 4.306 3.960 -0.004 0.000 0.329 41 G C -1.228 173.642 174.900 -0.049 0.000 1.170 41 G CA -0.338 44.730 45.100 -0.053 0.000 0.935 41 G HN 0.595 nan 8.290 nan 0.000 0.492 42 E N -0.139 120.042 120.200 -0.032 0.000 2.291 42 E HA 0.453 4.801 4.350 -0.004 0.000 0.276 42 E C -0.908 175.707 176.600 0.025 0.000 0.896 42 E CA -0.707 55.698 56.400 0.008 0.000 0.774 42 E CB 1.818 31.531 29.700 0.021 0.000 1.227 42 E HN 0.607 nan 8.360 nan 0.000 0.413 43 I N 0.105 120.722 120.570 0.077 0.000 2.892 43 I HA 0.892 5.059 4.170 -0.004 0.000 0.306 43 I C -0.647 175.583 176.117 0.188 0.000 1.078 43 I CA -1.192 60.166 61.300 0.097 0.000 1.032 43 I CB 2.072 40.111 38.000 0.065 0.000 1.229 43 I HN 0.494 nan 8.210 nan 0.000 0.435 44 A N 2.368 125.285 122.820 0.161 0.000 2.306 44 A HA 0.735 5.052 4.320 -0.004 0.000 0.314 44 A C 0.360 178.090 177.584 0.242 0.000 1.164 44 A CA -0.322 51.836 52.037 0.203 0.000 0.822 44 A CB 0.738 19.817 19.000 0.133 0.000 1.130 44 A HN 1.088 nan 8.150 nan 0.000 0.496 45 G N 2.137 111.148 108.800 0.351 0.000 2.380 45 G HA2 0.445 4.403 3.960 -0.004 0.000 0.242 45 G HA3 0.445 4.403 3.960 -0.004 0.000 0.242 45 G C -2.660 172.386 174.900 0.243 0.000 1.298 45 G CA -0.611 44.700 45.100 0.352 0.000 0.878 45 G HN 0.497 nan 8.290 nan 0.000 0.542 46 P HA 0.147 nan 4.420 nan 0.000 0.272 46 P C -1.939 175.459 177.300 0.163 0.000 1.223 46 P CA -1.025 62.173 63.100 0.162 0.000 0.784 46 P CB 0.653 32.443 31.700 0.151 0.000 0.923 47 P HA -0.066 nan 4.420 nan 0.000 0.274 47 P C -0.393 176.969 177.300 0.102 0.000 1.264 47 P CA 0.307 63.468 63.100 0.102 0.000 0.795 47 P CB 0.027 31.772 31.700 0.075 0.000 1.064 48 D N -2.161 118.287 120.400 0.079 0.000 2.733 48 D HA -0.154 4.483 4.640 -0.004 0.000 0.232 48 D C -0.250 176.104 176.300 0.089 0.000 1.161 48 D CA 1.708 55.751 54.000 0.070 0.000 0.653 48 D CB -1.454 39.384 40.800 0.062 0.000 1.052 48 D HN 0.674 nan 8.370 nan 0.000 0.424 49 T N -5.098 109.517 114.554 0.102 0.000 2.894 49 T HA 0.529 4.877 4.350 -0.004 0.000 0.309 49 T C -2.298 172.412 174.700 0.017 0.000 1.208 49 T CA -1.472 60.692 62.100 0.107 0.000 1.016 49 T CB 2.640 71.654 68.868 0.244 0.000 1.192 49 T HN -0.311 nan 8.240 nan 0.000 0.491 50 P HA -0.122 nan 4.420 nan 0.000 0.224 50 P C 0.670 177.847 177.300 -0.205 0.000 1.142 50 P CA 1.085 64.039 63.100 -0.242 0.000 0.778 50 P CB -0.259 31.189 31.700 -0.420 0.000 0.764 51 Y N -0.057 120.350 120.300 0.179 0.000 2.544 51 Y HA 0.091 4.639 4.550 -0.004 0.000 0.286 51 Y C 1.413 177.472 175.900 0.265 0.000 1.141 51 Y CA -0.522 57.732 58.100 0.257 0.000 1.299 51 Y CB -0.518 38.046 38.460 0.174 0.000 1.030 51 Y HN 0.001 nan 8.280 nan 0.000 0.543 52 E N 0.624 120.985 120.200 0.268 0.000 2.502 52 E HA 0.162 4.509 4.350 -0.004 0.000 0.261 52 E C 1.359 178.060 176.600 0.170 0.000 0.974 52 E CA 1.523 58.039 56.400 0.195 0.000 0.936 52 E CB 0.147 29.918 29.700 0.117 0.000 0.926 52 E HN 0.479 nan 8.360 nan 0.000 0.459 53 G N 2.482 111.371 108.800 0.147 0.000 2.320 53 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.242 53 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.242 53 G C 0.555 175.523 174.900 0.112 0.000 1.033 53 G CA 0.040 45.201 45.100 0.101 0.000 0.620 53 G HN 0.998 nan 8.290 nan 0.000 0.517 54 G N -0.323 108.594 108.800 0.196 0.000 2.503 54 G HA2 0.566 4.523 3.960 -0.004 0.000 0.257 54 G HA3 0.566 4.523 3.960 -0.004 0.000 0.257 54 G C -0.318 174.618 174.900 0.062 0.000 1.214 54 G CA -0.218 44.939 45.100 0.095 0.000 0.839 54 G HN 0.467 nan 8.290 nan 0.000 0.559 55 R N 0.445 120.838 120.500 -0.179 0.000 2.371 55 R HA 0.416 4.753 4.340 -0.004 0.000 0.312 55 R C -1.556 174.630 176.300 -0.190 0.000 0.980 55 R CA -0.688 55.385 56.100 -0.046 0.000 0.867 55 R CB 0.541 30.831 30.300 -0.016 0.000 1.163 55 R HN 0.551 nan 8.270 nan 0.000 0.492 56 Y N 1.785 122.180 120.300 0.158 0.000 2.341 56 Y HA 0.385 4.933 4.550 -0.003 0.000 0.337 56 Y C 0.411 176.370 175.900 0.098 0.000 1.014 56 Y CA -0.580 57.639 58.100 0.199 0.000 1.111 56 Y CB 1.802 40.470 38.460 0.348 0.000 1.194 56 Y HN 0.267 nan 8.280 nan 0.000 0.462 57 Q N 4.209 124.138 119.800 0.215 0.000 2.241 57 Q HA 0.604 4.941 4.340 -0.004 0.000 0.254 57 Q C -1.236 174.749 176.000 -0.025 0.000 0.917 57 Q CA -0.728 55.118 55.803 0.072 0.000 0.919 57 Q CB 2.166 30.941 28.738 0.062 0.000 1.237 57 Q HN 0.615 nan 8.270 nan 0.000 0.434 58 L N 1.104 122.250 121.223 -0.128 0.000 2.346 58 L HA 0.457 4.794 4.340 -0.004 0.000 0.276 58 L C -0.155 176.641 176.870 -0.123 0.000 1.006 58 L CA -0.752 53.948 54.840 -0.233 0.000 0.817 58 L CB 1.913 43.759 42.059 -0.354 0.000 1.272 58 L HN 0.613 nan 8.230 nan 0.000 0.421 59 E N 2.965 123.104 120.200 -0.102 0.000 2.089 59 E HA 0.398 4.745 4.350 -0.004 0.000 0.284 59 E C -1.260 175.293 176.600 -0.079 0.000 1.023 59 E CA -0.663 55.699 56.400 -0.063 0.000 0.819 59 E CB 0.895 30.573 29.700 -0.037 0.000 1.076 59 E HN 0.402 nan 8.360 nan 0.000 0.396 60 I N 5.528 126.057 120.570 -0.068 0.000 2.359 60 I HA 0.232 4.400 4.170 -0.004 0.000 0.284 60 I C -0.206 175.869 176.117 -0.070 0.000 1.018 60 I CA -0.208 61.048 61.300 -0.074 0.000 1.173 60 I CB 1.213 39.178 38.000 -0.058 0.000 1.326 60 I HN 0.334 nan 8.210 nan 0.000 0.462 61 K N 5.821 126.170 120.400 -0.085 0.000 2.203 61 K HA 0.695 5.013 4.320 -0.004 0.000 0.251 61 K C -1.073 175.453 176.600 -0.123 0.000 0.944 61 K CA -0.944 55.293 56.287 -0.084 0.000 0.829 61 K CB 2.418 34.879 32.500 -0.064 0.000 1.125 61 K HN 0.221 nan 8.250 nan 0.000 0.430 62 I N 4.253 124.742 120.570 -0.135 0.000 2.362 62 I HA 0.245 4.413 4.170 -0.004 0.000 0.289 62 I C -1.931 174.131 176.117 -0.093 0.000 0.994 62 I CA -2.198 58.985 61.300 -0.195 0.000 1.158 62 I CB 1.092 38.895 38.000 -0.329 0.000 1.315 62 I HN 0.464 nan 8.210 nan 0.000 0.451 63 P HA 0.257 nan 4.420 nan 0.000 0.277 63 P C 0.177 177.512 177.300 0.059 0.000 1.271 63 P CA -0.378 62.725 63.100 0.005 0.000 0.795 63 P CB 1.173 32.875 31.700 0.003 0.000 1.101 64 E N -0.087 120.149 120.200 0.060 0.000 2.031 64 E HA -0.092 4.255 4.350 -0.004 0.000 0.193 64 E C 0.533 177.211 176.600 0.129 0.000 0.994 64 E CA 1.456 57.906 56.400 0.083 0.000 0.800 64 E CB -0.807 28.930 29.700 0.062 0.000 0.752 64 E HN 0.555 nan 8.360 nan 0.000 0.447 65 T N 0.856 115.491 114.554 0.135 0.000 4.219 65 T HA 0.015 4.362 4.350 -0.004 0.000 0.263 65 T C 0.388 175.199 174.700 0.186 0.000 1.217 65 T CA -0.317 61.900 62.100 0.195 0.000 1.145 65 T CB -0.277 68.709 68.868 0.196 0.000 1.298 65 T HN 0.130 nan 8.240 nan 0.000 0.999 66 Y N 4.869 125.183 120.300 0.024 0.000 2.159 66 Y HA 0.014 4.560 4.550 -0.007 0.000 0.263 66 Y C -0.786 175.073 175.900 -0.069 0.000 1.082 66 Y CA 0.742 58.819 58.100 -0.039 0.000 1.072 66 Y CB -1.604 36.829 38.460 -0.044 0.000 1.003 66 Y HN 0.245 nan 8.280 nan 0.000 0.474 67 P HA -0.321 nan 4.420 nan 0.000 0.222 67 P C 1.666 178.682 177.300 -0.474 0.000 1.159 67 P CA 2.784 65.183 63.100 -1.168 0.000 0.920 67 P CB -0.695 30.264 31.700 -1.235 0.000 0.793 68 F N -0.290 119.669 119.950 0.015 0.000 2.113 68 F HA -0.039 4.484 4.527 -0.008 0.000 0.297 68 F C 1.716 177.645 175.800 0.216 0.000 1.103 68 F CA 0.650 58.725 58.000 0.126 0.000 1.248 68 F CB -1.117 37.914 39.000 0.051 0.000 0.999 68 F HN -0.108 nan 8.300 nan 0.000 0.475 69 N N 2.163 121.005 118.700 0.236 0.000 2.456 69 N HA 0.185 4.923 4.740 -0.004 0.000 0.288 69 N C -2.470 172.904 175.510 -0.227 0.000 1.059 69 N CA -1.873 51.216 53.050 0.065 0.000 0.946 69 N CB 1.158 39.680 38.487 0.058 0.000 1.150 69 N HN -0.180 nan 8.380 nan 0.000 0.479 70 P HA 0.127 nan 4.420 nan 0.000 0.273 70 P C -2.806 174.132 177.300 -0.604 0.000 1.250 70 P CA -1.001 61.270 63.100 -1.382 0.000 0.793 70 P CB 0.180 31.025 31.700 -1.425 0.000 1.011 71 P HA 0.193 nan 4.420 nan 0.000 0.278 71 P C -0.569 176.580 177.300 -0.252 0.000 1.238 71 P CA -0.206 62.717 63.100 -0.295 0.000 0.794 71 P CB 0.742 32.277 31.700 -0.276 0.000 0.955 72 K N 1.720 122.021 120.400 -0.166 0.000 2.276 72 K HA 0.423 4.740 4.320 -0.004 0.000 0.285 72 K C -0.327 176.207 176.600 -0.109 0.000 1.062 72 K CA -0.694 55.519 56.287 -0.123 0.000 0.918 72 K CB 0.801 33.250 32.500 -0.086 0.000 1.055 72 K HN 0.248 nan 8.250 nan 0.000 0.477 73 V N 3.832 123.685 119.914 -0.100 0.000 2.680 73 V HA 0.489 4.607 4.120 -0.004 0.000 0.309 73 V C -0.197 175.854 176.094 -0.071 0.000 1.052 73 V CA -1.052 61.189 62.300 -0.100 0.000 0.908 73 V CB 1.735 33.486 31.823 -0.120 0.000 1.001 73 V HN 0.766 nan 8.190 nan 0.000 0.431 74 R N 2.442 122.897 120.500 -0.075 0.000 2.771 74 R HA 0.586 4.924 4.340 -0.004 0.000 0.274 74 R C -1.737 174.541 176.300 -0.037 0.000 0.987 74 R CA -0.723 55.371 56.100 -0.010 0.000 0.908 74 R CB 2.289 32.595 30.300 0.010 0.000 1.213 74 R HN 0.516 nan 8.270 nan 0.000 0.468 75 F N 1.787 121.727 119.950 -0.018 0.000 2.404 75 F HA 0.284 4.806 4.527 -0.008 0.000 0.358 75 F C 1.508 177.331 175.800 0.039 0.000 1.120 75 F CA -0.305 57.701 58.000 0.010 0.000 1.144 75 F CB 0.762 39.758 39.000 -0.006 0.000 1.133 75 F HN 0.453 nan 8.300 nan 0.000 0.495 76 I N 0.859 121.532 120.570 0.172 0.000 2.206 76 I HA -0.107 4.060 4.170 -0.004 0.000 0.239 76 I C 1.029 177.258 176.117 0.186 0.000 1.078 76 I CA 0.721 62.102 61.300 0.134 0.000 1.367 76 I CB -0.479 37.568 38.000 0.078 0.000 1.078 76 I HN 0.358 nan 8.210 nan 0.000 0.413 77 T N 3.477 118.189 114.554 0.263 0.000 2.888 77 T HA 0.059 4.406 4.350 -0.004 0.000 0.301 77 T C 0.203 175.104 174.700 0.336 0.000 1.001 77 T CA -0.236 62.033 62.100 0.283 0.000 1.147 77 T CB 0.209 69.264 68.868 0.311 0.000 0.931 77 T HN 0.133 nan 8.240 nan 0.000 0.541 78 K N 2.734 123.243 120.400 0.181 0.000 2.402 78 K HA 0.226 4.543 4.320 -0.004 0.000 0.285 78 K C -0.317 176.575 176.600 0.487 0.000 1.054 78 K CA -0.258 56.116 56.287 0.144 0.000 1.001 78 K CB 0.268 32.475 32.500 -0.489 0.000 0.946 78 K HN 0.310 nan 8.250 nan 0.000 0.473 79 I N 2.837 123.644 120.570 0.396 0.000 2.646 79 I HA 0.306 4.473 4.170 -0.004 0.000 0.299 79 I C -1.392 174.824 176.117 0.166 0.000 1.036 79 I CA -1.175 60.332 61.300 0.345 0.000 1.074 79 I CB 1.404 39.278 38.000 -0.209 0.000 1.258 79 I HN 0.642 nan 8.210 nan 0.000 0.430 80 W N 8.394 129.642 121.300 -0.086 0.000 2.296 80 W HA 0.451 5.113 4.660 0.004 0.000 0.316 80 W C -1.561 174.991 176.519 0.055 0.000 1.022 80 W CA -0.533 56.539 57.345 -0.455 0.000 1.324 80 W CB 0.624 29.465 29.460 -1.031 0.000 1.227 80 W HN 0.752 nan 8.180 nan 0.000 0.409 81 H N 6.002 124.868 119.070 -0.339 0.000 3.123 81 H HA 0.201 4.753 4.556 -0.007 0.000 0.346 81 H C -2.139 172.959 175.328 -0.384 0.000 1.138 81 H CA -1.207 54.751 56.048 -0.150 0.000 1.273 81 H CB 2.650 32.316 29.762 -0.161 0.000 1.926 81 H HN -0.008 nan 8.280 nan 0.000 0.524 82 P HA -0.188 nan 4.420 nan 0.000 0.218 82 P C -0.034 177.162 177.300 -0.172 0.000 1.154 82 P CA 1.882 64.725 63.100 -0.427 0.000 0.872 82 P CB 0.136 31.394 31.700 -0.737 0.000 0.790 83 N N -1.697 117.077 118.700 0.124 0.000 2.314 83 N HA 0.183 4.920 4.740 -0.004 0.000 0.200 83 N C -0.422 175.025 175.510 -0.106 0.000 1.135 83 N CA 0.167 53.215 53.050 -0.004 0.000 0.835 83 N CB -0.020 38.473 38.487 0.009 0.000 0.989 83 N HN 0.143 nan 8.380 nan 0.000 0.478 84 I N -0.417 120.060 120.570 -0.156 0.000 2.512 84 I HA 0.109 4.276 4.170 -0.004 0.000 0.287 84 I C -0.205 175.804 176.117 -0.180 0.000 1.069 84 I CA -0.740 60.439 61.300 -0.201 0.000 1.056 84 I CB 1.984 39.736 38.000 -0.412 0.000 1.229 84 I HN -0.182 nan 8.210 nan 0.000 0.429 85 S N 3.267 118.902 115.700 -0.109 0.000 2.737 85 S HA -0.034 4.433 4.470 -0.004 0.000 0.315 85 S C 1.491 176.047 174.600 -0.073 0.000 1.236 85 S CA 0.436 58.583 58.200 -0.089 0.000 1.093 85 S CB 0.224 63.404 63.200 -0.033 0.000 0.832 85 S HN 0.799 nan 8.310 nan 0.000 0.507 86 S N 3.351 118.982 115.700 -0.115 0.000 2.595 86 S HA -0.048 4.419 4.470 -0.004 0.000 0.235 86 S C 0.999 175.709 174.600 0.182 0.000 0.974 86 S CA 0.601 58.793 58.200 -0.014 0.000 0.942 86 S CB -0.457 62.699 63.200 -0.073 0.000 0.766 86 S HN 1.383 nan 8.310 nan 0.000 0.536 87 V N -2.519 117.456 119.914 0.103 0.000 3.265 87 V HA 0.536 4.653 4.120 -0.004 0.000 0.346 87 V C 0.650 176.784 176.094 0.066 0.000 1.447 87 V CA 0.266 62.633 62.300 0.111 0.000 1.179 87 V CB -0.199 31.686 31.823 0.104 0.000 1.103 87 V HN 0.559 nan 8.190 nan 0.000 0.530 88 T N -5.193 109.394 114.554 0.054 0.000 3.172 88 T HA 0.370 4.717 4.350 -0.004 0.000 0.261 88 T C 1.670 176.404 174.700 0.056 0.000 0.854 88 T CA 1.102 63.228 62.100 0.043 0.000 0.848 88 T CB 0.406 69.289 68.868 0.025 0.000 1.267 88 T HN 1.871 nan 8.240 nan 0.000 0.581 89 G N 1.963 110.803 108.800 0.067 0.000 2.162 89 G HA2 0.021 3.978 3.960 -0.004 0.000 0.260 89 G HA3 0.021 3.978 3.960 -0.004 0.000 0.260 89 G C 0.382 175.343 174.900 0.101 0.000 0.976 89 G CA 0.085 45.256 45.100 0.118 0.000 0.655 89 G HN 1.530 nan 8.290 nan 0.000 0.533 90 A N -0.038 122.808 122.820 0.043 0.000 2.488 90 A HA 0.656 4.974 4.320 -0.004 0.000 0.249 90 A C 0.647 178.243 177.584 0.020 0.000 1.083 90 A CA 0.255 52.307 52.037 0.024 0.000 0.768 90 A CB 0.235 19.236 19.000 0.001 0.000 1.017 90 A HN 0.772 nan 8.150 nan 0.000 0.496 91 I N 0.686 121.273 120.570 0.028 0.000 2.676 91 I HA 0.391 4.559 4.170 -0.004 0.000 0.309 91 I C -0.129 175.982 176.117 -0.010 0.000 0.990 91 I CA -0.478 60.834 61.300 0.020 0.000 1.168 91 I CB 1.867 39.898 38.000 0.052 0.000 1.343 91 I HN 0.576 nan 8.210 nan 0.000 0.482 92 C N 5.854 125.141 119.300 -0.022 0.000 2.654 92 C HA 0.693 5.150 4.460 -0.004 0.000 0.315 92 C C -0.953 174.029 174.990 -0.014 0.000 1.054 92 C CA -0.269 58.736 59.018 -0.021 0.000 1.419 92 C CB -0.387 27.333 27.740 -0.034 0.000 1.889 92 C HN 0.597 nan 8.230 nan 0.000 0.447 93 L N 4.667 125.891 121.223 0.001 0.000 2.431 93 L HA 0.511 4.849 4.340 -0.004 0.000 0.266 93 L C 0.867 177.758 176.870 0.036 0.000 0.978 93 L CA 0.111 54.961 54.840 0.016 0.000 0.822 93 L CB 1.858 43.932 42.059 0.025 0.000 1.310 93 L HN 0.537 nan 8.230 nan 0.000 0.409 94 D N 2.085 122.508 120.400 0.040 0.000 2.127 94 D HA -0.230 4.407 4.640 -0.004 0.000 0.190 94 D C 1.891 178.251 176.300 0.100 0.000 1.000 94 D CA 2.514 56.548 54.000 0.056 0.000 0.839 94 D CB -0.127 40.700 40.800 0.045 0.000 0.955 94 D HN 0.654 nan 8.370 nan 0.000 0.446 95 I N -1.516 119.130 120.570 0.126 0.000 2.567 95 I HA -0.134 4.034 4.170 -0.004 0.000 0.257 95 I C 1.850 178.148 176.117 0.302 0.000 1.184 95 I CA 1.199 62.641 61.300 0.237 0.000 1.451 95 I CB -0.569 37.566 38.000 0.225 0.000 1.089 95 I HN -0.046 nan 8.210 nan 0.000 0.441 96 L N -0.426 120.879 121.223 0.136 0.000 2.611 96 L HA 0.214 4.551 4.340 -0.004 0.000 0.229 96 L C 1.551 178.412 176.870 -0.016 0.000 1.137 96 L CA 0.203 55.055 54.840 0.021 0.000 0.901 96 L CB -0.336 41.717 42.059 -0.009 0.000 1.098 96 L HN 0.263 nan 8.230 nan 0.000 0.456 97 K N -0.066 120.363 120.400 0.049 0.000 4.487 97 K HA 0.168 4.485 4.320 -0.004 0.000 0.281 97 K C 0.962 177.614 176.600 0.088 0.000 1.137 97 K CA 0.377 56.685 56.287 0.035 0.000 1.838 97 K CB -0.446 32.073 32.500 0.031 0.000 3.041 97 K HN -0.061 nan 8.250 nan 0.000 0.759 98 D N 1.064 121.520 120.400 0.093 0.000 2.201 98 D HA -0.056 4.582 4.640 -0.004 0.000 0.209 98 D C 1.194 177.580 176.300 0.144 0.000 0.961 98 D CA 0.644 54.711 54.000 0.110 0.000 0.861 98 D CB -0.234 40.606 40.800 0.068 0.000 0.997 98 D HN 0.108 nan 8.370 nan 0.000 0.486 99 Q N 0.039 119.914 119.800 0.125 0.000 2.408 99 Q HA -0.028 4.309 4.340 -0.004 0.000 0.214 99 Q C 0.017 176.111 176.000 0.157 0.000 0.957 99 Q CA -0.001 55.866 55.803 0.107 0.000 0.965 99 Q CB -0.397 28.384 28.738 0.070 0.000 0.991 99 Q HN 0.545 nan 8.270 nan 0.000 0.505 100 W N 0.483 121.792 121.300 0.014 0.000 2.093 100 W HA 0.349 5.004 4.660 -0.008 0.000 0.352 100 W C -0.820 175.706 176.519 0.012 0.000 1.294 100 W CA 0.029 57.383 57.345 0.015 0.000 1.290 100 W CB 0.733 30.207 29.460 0.023 0.000 1.149 100 W HN -0.020 nan 8.180 nan 0.000 0.606 101 A N 2.087 124.235 122.820 -1.121 0.000 2.485 101 A HA 0.635 4.952 4.320 -0.004 0.000 0.292 101 A C 0.341 177.309 177.584 -1.027 0.000 1.147 101 A CA -0.033 51.500 52.037 -0.840 0.000 0.750 101 A CB 1.013 19.701 19.000 -0.520 0.000 1.331 101 A HN 1.049 nan 8.150 nan 0.000 0.419 102 A N 0.636 123.179 122.820 -0.460 0.000 1.849 102 A HA 0.199 4.517 4.320 -0.004 0.000 0.216 102 A C 1.736 179.094 177.584 -0.377 0.000 1.225 102 A CA 2.290 54.142 52.037 -0.307 0.000 0.653 102 A CB -1.149 17.763 19.000 -0.146 0.000 0.844 102 A HN 2.156 nan 8.150 nan 0.000 0.453 103 A N -0.641 121.996 122.820 -0.305 0.000 3.019 103 A HA 0.550 4.867 4.320 -0.004 0.000 0.262 103 A C 0.385 177.805 177.584 -0.275 0.000 1.509 103 A CA -0.316 51.577 52.037 -0.239 0.000 1.159 103 A CB -0.767 18.144 19.000 -0.149 0.000 1.042 103 A HN 0.507 nan 8.150 nan 0.000 0.641 104 M N 2.200 121.513 119.600 -0.478 0.000 2.120 104 M HA 0.163 4.640 4.480 -0.004 0.000 0.354 104 M C 0.757 177.017 176.300 -0.066 0.000 1.287 104 M CA -0.115 54.934 55.300 -0.419 0.000 1.103 104 M CB 1.092 33.122 32.600 -0.950 0.000 1.623 104 M HN 0.580 nan 8.290 nan 0.000 0.471 105 T N 0.279 114.836 114.554 0.005 0.000 2.868 105 T HA 0.314 4.662 4.350 -0.004 0.000 0.292 105 T C 1.287 176.075 174.700 0.148 0.000 1.028 105 T CA -0.861 61.291 62.100 0.087 0.000 1.059 105 T CB 1.086 69.977 68.868 0.038 0.000 0.991 105 T HN 0.649 nan 8.240 nan 0.000 0.531 106 L N 0.642 121.954 121.223 0.149 0.000 2.046 106 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 106 L C 3.172 180.081 176.870 0.066 0.000 1.077 106 L CA 1.585 56.496 54.840 0.118 0.000 0.747 106 L CB -0.582 41.527 42.059 0.083 0.000 0.896 106 L HN 0.823 nan 8.230 nan 0.000 0.432 107 R N -0.325 120.199 120.500 0.041 0.000 2.127 107 R HA -0.167 4.170 4.340 -0.004 0.000 0.238 107 R C 2.093 178.409 176.300 0.026 0.000 1.134 107 R CA 1.878 57.988 56.100 0.016 0.000 0.975 107 R CB -0.163 30.140 30.300 0.005 0.000 0.865 107 R HN 0.236 nan 8.270 nan 0.000 0.447 108 T N 0.043 114.621 114.554 0.041 0.000 2.867 108 T HA -0.041 4.306 4.350 -0.004 0.000 0.268 108 T C 1.663 176.400 174.700 0.061 0.000 1.057 108 T CA 1.139 63.262 62.100 0.039 0.000 1.136 108 T CB 0.096 68.978 68.868 0.024 0.000 0.874 108 T HN 0.043 nan 8.240 nan 0.000 0.466 109 V N 1.169 121.139 119.914 0.092 0.000 2.346 109 V HA -0.012 4.105 4.120 -0.004 0.000 0.244 109 V C 2.412 178.525 176.094 0.032 0.000 1.037 109 V CA 1.253 63.609 62.300 0.095 0.000 1.029 109 V CB -0.503 31.395 31.823 0.124 0.000 0.663 109 V HN 0.410 nan 8.190 nan 0.000 0.454 110 L N -0.591 120.639 121.223 0.012 0.000 2.083 110 L HA -0.178 4.159 4.340 -0.004 0.000 0.209 110 L C 2.348 179.216 176.870 -0.004 0.000 1.083 110 L CA 1.480 56.310 54.840 -0.017 0.000 0.752 110 L CB -0.452 41.592 42.059 -0.025 0.000 0.899 110 L HN 0.304 nan 8.230 nan 0.000 0.433 111 L N -1.554 119.675 121.223 0.010 0.000 2.109 111 L HA -0.135 4.202 4.340 -0.004 0.000 0.207 111 L C 2.683 179.565 176.870 0.020 0.000 1.086 111 L CA 0.740 55.589 54.840 0.015 0.000 0.760 111 L CB -0.475 41.594 42.059 0.016 0.000 0.910 111 L HN 0.157 nan 8.230 nan 0.000 0.437 112 S N 0.348 116.062 115.700 0.024 0.000 2.359 112 S HA -0.146 4.321 4.470 -0.004 0.000 0.224 112 S C 1.989 176.601 174.600 0.019 0.000 1.035 112 S CA 1.296 59.513 58.200 0.028 0.000 1.018 112 S CB -0.302 62.924 63.200 0.044 0.000 0.876 112 S HN 0.286 nan 8.310 nan 0.000 0.448 113 L N 1.109 122.337 121.223 0.008 0.000 2.093 113 L HA -0.157 4.181 4.340 -0.004 0.000 0.208 113 L C 2.798 179.667 176.870 -0.002 0.000 1.085 113 L CA 1.297 56.137 54.840 -0.000 0.000 0.755 113 L CB -0.500 41.542 42.059 -0.028 0.000 0.904 113 L HN 0.388 nan 8.230 nan 0.000 0.435 114 Q N 0.103 119.907 119.800 0.007 0.000 2.084 114 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 114 Q C 2.306 178.323 176.000 0.028 0.000 0.978 114 Q CA 1.838 57.652 55.803 0.019 0.000 0.844 114 Q CB -0.076 28.681 28.738 0.033 0.000 0.898 114 Q HN 0.499 nan 8.270 nan 0.000 0.426 115 A N 0.733 123.572 122.820 0.032 0.000 1.902 115 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 115 A C 2.004 179.620 177.584 0.052 0.000 1.181 115 A CA 1.381 53.446 52.037 0.045 0.000 0.623 115 A CB -0.854 18.169 19.000 0.039 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.443 116 L N -0.037 121.204 121.223 0.030 0.000 2.043 116 L HA -0.168 4.169 4.340 -0.004 0.000 0.212 116 L C 2.181 179.108 176.870 0.096 0.000 1.075 116 L CA 1.800 56.662 54.840 0.037 0.000 0.752 116 L CB -0.528 41.515 42.059 -0.027 0.000 0.891 116 L HN 0.409 nan 8.230 nan 0.000 0.432 117 L N -0.511 120.712 121.223 0.000 0.000 2.127 117 L HA -0.205 4.132 4.340 -0.004 0.000 0.211 117 L C 2.576 179.609 176.870 0.271 0.000 1.089 117 L CA 1.155 55.990 54.840 -0.009 0.000 0.757 117 L CB -0.877 41.062 42.059 -0.200 0.000 0.899 117 L HN 0.453 nan 8.230 nan 0.000 0.434 118 A N -0.545 122.393 122.820 0.197 0.000 2.067 118 A HA 0.357 4.674 4.320 -0.004 0.000 0.217 118 A C 1.111 178.811 177.584 0.192 0.000 1.156 118 A CA 1.020 53.180 52.037 0.205 0.000 0.683 118 A CB -0.120 18.962 19.000 0.138 0.000 0.808 118 A HN 0.324 nan 8.150 nan 0.000 0.455 119 A N -0.751 122.168 122.820 0.164 0.000 2.667 119 A HA 0.641 4.958 4.320 -0.004 0.000 0.291 119 A C 0.078 177.695 177.584 0.055 0.000 1.123 119 A CA 0.016 52.124 52.037 0.118 0.000 0.832 119 A CB -0.196 18.857 19.000 0.090 0.000 1.396 119 A HN 1.267 nan 8.150 nan 0.000 0.401 120 A N 1.239 124.012 122.820 -0.077 0.000 2.409 120 A HA 0.569 4.886 4.320 -0.004 0.000 0.246 120 A C 0.311 177.783 177.584 -0.187 0.000 1.099 120 A CA 0.231 52.111 52.037 -0.261 0.000 0.789 120 A CB 0.177 18.597 19.000 -0.966 0.000 1.053 120 A HN 0.693 nan 8.150 nan 0.000 0.503 121 E N 0.075 120.170 120.200 -0.175 0.000 3.037 121 E HA 0.363 4.711 4.350 -0.004 0.000 0.220 121 E C -2.204 174.295 176.600 -0.168 0.000 1.142 121 E CA -1.931 54.399 56.400 -0.117 0.000 0.888 121 E CB 0.833 30.502 29.700 -0.051 0.000 1.329 121 E HN 0.286 nan 8.360 nan 0.000 0.409 122 P HA -0.135 nan 4.420 nan 0.000 0.216 122 P C 0.505 177.735 177.300 -0.117 0.000 1.150 122 P CA 1.055 64.026 63.100 -0.215 0.000 0.843 122 P CB 0.414 32.032 31.700 -0.137 0.000 0.787 123 D N -1.311 119.043 120.400 -0.076 0.000 2.269 123 D HA -0.079 4.558 4.640 -0.004 0.000 0.208 123 D C 0.502 176.772 176.300 -0.050 0.000 0.963 123 D CA 1.138 55.108 54.000 -0.050 0.000 0.864 123 D CB -0.251 40.530 40.800 -0.031 0.000 0.936 123 D HN 0.176 nan 8.370 nan 0.000 0.505 124 D N 0.667 121.032 120.400 -0.059 0.000 2.795 124 D HA 0.144 4.781 4.640 -0.004 0.000 0.335 124 D C -2.319 173.941 176.300 -0.067 0.000 1.262 124 D CA -1.601 52.370 54.000 -0.049 0.000 0.885 124 D CB 1.513 42.293 40.800 -0.033 0.000 1.047 124 D HN 0.078 nan 8.370 nan 0.000 0.500 125 P HA 0.079 nan 4.420 nan 0.000 0.277 125 P C 0.305 177.552 177.300 -0.088 0.000 1.276 125 P CA 0.073 63.107 63.100 -0.110 0.000 0.788 125 P CB 1.714 33.337 31.700 -0.128 0.000 1.114 126 Q N -1.300 118.437 119.800 -0.105 0.000 2.360 126 Q HA 0.142 4.479 4.340 -0.004 0.000 0.261 126 Q C -0.346 175.590 176.000 -0.107 0.000 0.802 126 Q CA 0.454 56.204 55.803 -0.088 0.000 0.983 126 Q CB 0.338 29.026 28.738 -0.083 0.000 1.211 126 Q HN 0.342 nan 8.270 nan 0.000 0.523 127 D N 0.409 120.717 120.400 -0.154 0.000 2.461 127 D HA 0.384 5.022 4.640 -0.004 0.000 0.240 127 D C 0.265 176.454 176.300 -0.186 0.000 1.094 127 D CA 0.278 54.165 54.000 -0.187 0.000 0.868 127 D CB 1.651 42.276 40.800 -0.291 0.000 1.062 127 D HN 0.328 nan 8.370 nan 0.000 0.530 128 A N 3.413 126.158 122.820 -0.125 0.000 1.883 128 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 128 A C 2.209 179.730 177.584 -0.105 0.000 1.186 128 A CA 1.417 53.395 52.037 -0.099 0.000 0.624 128 A CB -0.519 18.444 19.000 -0.061 0.000 0.822 128 A HN 0.499 nan 8.150 nan 0.000 0.444 129 V N -0.140 119.711 119.914 -0.105 0.000 2.282 129 V HA -0.290 3.827 4.120 -0.004 0.000 0.249 129 V C 2.617 178.634 176.094 -0.128 0.000 1.057 129 V CA 2.244 64.503 62.300 -0.070 0.000 1.032 129 V CB -0.945 30.867 31.823 -0.018 0.000 0.645 129 V HN 0.423 nan 8.190 nan 0.000 0.447 130 V N 0.353 120.035 119.914 -0.387 0.000 2.295 130 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 130 V C 2.717 178.655 176.094 -0.260 0.000 1.049 130 V CA 1.951 63.920 62.300 -0.550 0.000 1.024 130 V CB -1.448 29.815 31.823 -0.934 0.000 0.648 130 V HN 0.544 nan 8.190 nan 0.000 0.447 131 A N 0.587 123.250 122.820 -0.262 0.000 1.940 131 A HA -0.256 4.061 4.320 -0.004 0.000 0.219 131 A C 2.095 179.639 177.584 -0.066 0.000 1.176 131 A CA 2.275 54.189 52.037 -0.205 0.000 0.631 131 A CB -0.721 18.168 19.000 -0.184 0.000 0.814 131 A HN 0.597 nan 8.150 nan 0.000 0.446 132 N N -0.507 118.169 118.700 -0.041 0.000 2.080 132 N HA -0.163 4.574 4.740 -0.004 0.000 0.189 132 N C 1.905 177.450 175.510 0.059 0.000 1.036 132 N CA 1.547 54.603 53.050 0.009 0.000 0.846 132 N CB -0.605 37.888 38.487 0.011 0.000 1.015 132 N HN 0.703 nan 8.380 nan 0.000 0.423 133 Q N -0.431 119.437 119.800 0.113 0.000 2.135 133 Q HA -0.207 4.130 4.340 -0.004 0.000 0.204 133 Q C 1.738 177.860 176.000 0.202 0.000 0.981 133 Q CA 1.306 57.235 55.803 0.210 0.000 0.856 133 Q CB -0.200 28.766 28.738 0.380 0.000 0.902 133 Q HN 0.503 nan 8.270 nan 0.000 0.425 134 Y N 0.671 120.940 120.300 -0.051 0.000 2.403 134 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 134 Y C 1.502 177.289 175.900 -0.188 0.000 1.143 134 Y CA 1.415 59.324 58.100 -0.317 0.000 1.257 134 Y CB 0.274 38.239 38.460 -0.825 0.000 0.984 134 Y HN 0.011 nan 8.280 nan 0.000 0.550 135 K N -0.743 119.643 120.400 -0.022 0.000 2.240 135 K HA 0.039 4.356 4.320 -0.004 0.000 0.202 135 K C 1.484 178.059 176.600 -0.042 0.000 1.053 135 K CA 0.737 56.994 56.287 -0.051 0.000 0.973 135 K CB 0.043 32.548 32.500 0.009 0.000 0.924 135 K HN 0.316 nan 8.250 nan 0.000 0.477 136 Q N 0.731 120.532 119.800 0.003 0.000 2.373 136 Q HA 0.062 4.399 4.340 -0.004 0.000 0.206 136 Q C -0.058 175.960 176.000 0.031 0.000 0.942 136 Q CA 0.284 56.097 55.803 0.017 0.000 0.953 136 Q CB 0.185 28.944 28.738 0.035 0.000 1.022 136 Q HN 0.110 nan 8.270 nan 0.000 0.502 137 N N -0.352 118.362 118.700 0.024 0.000 3.493 137 N HA 0.006 4.744 4.740 -0.004 0.000 0.143 137 N C -2.451 173.094 175.510 0.059 0.000 1.104 137 N CA -0.471 52.611 53.050 0.054 0.000 2.174 137 N CB 0.472 39.024 38.487 0.109 0.000 1.577 137 N HN -0.096 nan 8.380 nan 0.000 0.716 138 P HA -0.178 nan 4.420 nan 0.000 0.221 138 P C 0.998 178.337 177.300 0.065 0.000 1.141 138 P CA 1.086 64.123 63.100 -0.104 0.000 0.794 138 P CB 0.678 32.229 31.700 -0.249 0.000 0.764 139 E N -0.535 119.702 120.200 0.063 0.000 2.042 139 E HA -0.048 4.300 4.350 -0.004 0.000 0.189 139 E C 2.063 178.727 176.600 0.108 0.000 0.974 139 E CA 0.622 57.061 56.400 0.065 0.000 0.806 139 E CB -0.787 28.933 29.700 0.034 0.000 0.769 139 E HN 0.205 nan 8.360 nan 0.000 0.451 140 M N -0.127 119.565 119.600 0.153 0.000 2.080 140 M HA -0.207 4.270 4.480 -0.004 0.000 0.260 140 M C 2.217 178.674 176.300 0.261 0.000 1.068 140 M CA 1.527 56.956 55.300 0.216 0.000 1.109 140 M CB -0.316 32.436 32.600 0.254 0.000 1.342 140 M HN 0.110 nan 8.290 nan 0.000 0.405 141 F N 1.247 121.313 119.950 0.194 0.000 2.043 141 F HA -0.320 4.205 4.527 -0.003 0.000 0.297 141 F C 1.954 177.889 175.800 0.225 0.000 1.118 141 F CA 2.291 60.458 58.000 0.279 0.000 1.202 141 F CB -0.520 38.618 39.000 0.230 0.000 0.965 141 F HN 0.073 nan 8.300 nan 0.000 0.482 142 K N -0.345 120.001 120.400 -0.090 0.000 2.032 142 K HA -0.231 4.086 4.320 -0.004 0.000 0.209 142 K C 2.140 178.633 176.600 -0.177 0.000 1.048 142 K CA 1.754 57.915 56.287 -0.211 0.000 0.927 142 K CB -0.399 32.100 32.500 -0.001 0.000 0.712 142 K HN 0.334 nan 8.250 nan 0.000 0.441 143 Q N 0.178 119.939 119.800 -0.065 0.000 2.124 143 Q HA -0.114 4.224 4.340 -0.004 0.000 0.202 143 Q C 2.161 178.180 176.000 0.033 0.000 0.977 143 Q CA 1.717 57.480 55.803 -0.066 0.000 0.850 143 Q CB -0.468 28.214 28.738 -0.094 0.000 0.901 143 Q HN 0.383 nan 8.270 nan 0.000 0.429 144 T N 0.860 115.478 114.554 0.106 0.000 2.821 144 T HA -0.034 4.313 4.350 -0.004 0.000 0.267 144 T C 1.838 176.574 174.700 0.061 0.000 1.046 144 T CA 1.263 63.465 62.100 0.170 0.000 1.139 144 T CB -0.158 68.742 68.868 0.053 0.000 0.871 144 T HN 0.379 nan 8.240 nan 0.000 0.454 145 A N 1.865 124.594 122.820 -0.152 0.000 1.897 145 A HA -0.018 4.299 4.320 -0.004 0.000 0.215 145 A C 2.317 179.933 177.584 0.054 0.000 1.181 145 A CA 1.118 53.102 52.037 -0.087 0.000 0.620 145 A CB -0.551 18.137 19.000 -0.518 0.000 0.821 145 A HN 0.293 nan 8.150 nan 0.000 0.443 146 R N -0.511 119.964 120.500 -0.042 0.000 2.139 146 R HA -0.181 4.156 4.340 -0.004 0.000 0.243 146 R C 1.961 178.341 176.300 0.132 0.000 1.145 146 R CA 1.884 57.994 56.100 0.015 0.000 0.976 146 R CB -0.515 29.756 30.300 -0.048 0.000 0.866 146 R HN 0.485 nan 8.270 nan 0.000 0.449 147 L N -0.133 121.200 121.223 0.183 0.000 1.993 147 L HA -0.063 4.274 4.340 -0.004 0.000 0.206 147 L C 1.860 178.889 176.870 0.265 0.000 1.074 147 L CA 1.744 56.715 54.840 0.219 0.000 0.746 147 L CB -0.909 41.312 42.059 0.270 0.000 0.896 147 L HN 0.116 nan 8.230 nan 0.000 0.435 148 W N 0.219 121.614 121.300 0.158 0.000 2.304 148 W HA -0.294 4.365 4.660 -0.001 0.000 0.315 148 W C 2.659 179.382 176.519 0.339 0.000 1.233 148 W CA 2.583 60.108 57.345 0.301 0.000 1.261 148 W CB -1.171 28.528 29.460 0.398 0.000 1.150 148 W HN 0.369 nan 8.180 nan 0.000 0.494 149 A N -1.359 121.794 122.820 0.555 0.000 1.908 149 A HA -0.287 4.031 4.320 -0.004 0.000 0.218 149 A C 1.867 179.622 177.584 0.285 0.000 1.181 149 A CA 2.094 54.414 52.037 0.471 0.000 0.627 149 A CB -1.299 17.962 19.000 0.435 0.000 0.818 149 A HN 0.619 nan 8.150 nan 0.000 0.445 150 H N -1.302 117.827 119.070 0.098 0.000 2.307 150 H HA -0.058 4.495 4.556 -0.005 0.000 0.303 150 H C 2.155 177.427 175.328 -0.094 0.000 1.073 150 H CA 1.563 57.609 56.048 -0.003 0.000 1.338 150 H CB 0.001 29.750 29.762 -0.022 0.000 1.389 150 H HN 0.261 nan 8.280 nan 0.000 0.503 151 V N 0.227 119.940 119.914 -0.334 0.000 2.490 151 V HA -0.231 3.887 4.120 -0.004 0.000 0.250 151 V C 1.170 176.892 176.094 -0.619 0.000 1.061 151 V CA 1.828 63.734 62.300 -0.655 0.000 1.064 151 V CB -0.618 30.646 31.823 -0.931 0.000 0.670 151 V HN 0.509 nan 8.190 nan 0.000 0.461 152 Y N -0.748 119.540 120.300 -0.020 0.000 2.535 152 Y HA 0.545 5.093 4.550 -0.002 0.000 0.264 152 Y C 2.179 178.076 175.900 -0.004 0.000 1.087 152 Y CA 0.531 58.638 58.100 0.011 0.000 1.285 152 Y CB 0.116 38.627 38.460 0.085 0.000 1.200 152 Y HN 0.227 nan 8.280 nan 0.000 0.514 153 A N -0.106 122.767 122.820 0.089 0.000 2.390 153 A HA 0.492 4.810 4.320 -0.004 0.000 0.232 153 A C 1.658 179.192 177.584 -0.083 0.000 1.233 153 A CA 0.517 52.463 52.037 -0.152 0.000 0.907 153 A CB -0.710 17.930 19.000 -0.599 0.000 0.967 153 A HN 0.503 nan 8.150 nan 0.000 0.512 154 G N -0.830 107.982 108.800 0.020 0.000 2.246 154 G HA2 0.103 4.061 3.960 -0.004 0.000 0.273 154 G HA3 0.103 4.061 3.960 -0.004 0.000 0.273 154 G C 0.376 175.302 174.900 0.043 0.000 1.055 154 G CA 0.483 45.608 45.100 0.042 0.000 0.851 154 G HN 1.528 nan 8.290 nan 0.000 0.500 155 A N 0.174 123.038 122.820 0.074 0.000 2.264 155 A HA 0.930 5.247 4.320 -0.004 0.000 0.304 155 A C -0.180 177.346 177.584 -0.096 0.000 1.100 155 A CA -0.643 51.415 52.037 0.035 0.000 0.839 155 A CB 1.127 20.186 19.000 0.099 0.000 1.121 155 A HN 0.255 nan 8.150 nan 0.000 0.496 156 P HA 0.019 nan 4.420 nan 0.000 0.309 156 P C 0.240 177.261 177.300 -0.465 0.000 1.423 156 P CA -0.053 62.898 63.100 -0.249 0.000 0.814 156 P CB -0.244 31.381 31.700 -0.126 0.000 1.900 157 V N -0.368 119.373 119.914 -0.288 0.000 2.928 157 V HA 0.152 4.269 4.120 -0.004 0.000 0.307 157 V C 1.077 177.056 176.094 -0.191 0.000 1.105 157 V CA 1.014 63.166 62.300 -0.247 0.000 1.223 157 V CB -0.019 31.722 31.823 -0.136 0.000 0.930 157 V HN 0.786 nan 8.190 nan 0.000 0.499 158 S N 2.628 118.272 115.700 -0.094 0.000 2.618 158 S HA 0.437 4.905 4.470 -0.004 0.000 0.277 158 S C -0.410 174.139 174.600 -0.085 0.000 1.138 158 S CA -0.489 57.712 58.200 0.000 0.000 0.844 158 S CB 1.951 65.309 63.200 0.264 0.000 1.127 158 S HN 0.808 nan 8.310 nan 0.000 0.474 159 S N 2.361 117.942 115.700 -0.197 0.000 2.555 159 S HA 0.243 4.710 4.470 -0.004 0.000 0.293 159 S C -1.832 172.615 174.600 -0.254 0.000 1.248 159 S CA -0.768 57.215 58.200 -0.362 0.000 1.096 159 S CB 0.277 62.975 63.200 -0.836 0.000 0.881 159 S HN 0.561 nan 8.310 nan 0.000 0.498 160 P HA 0.048 nan 4.420 nan 0.000 0.233 160 P C 0.583 177.813 177.300 -0.116 0.000 1.167 160 P CA 0.442 63.474 63.100 -0.114 0.000 0.770 160 P CB 0.289 31.937 31.700 -0.088 0.000 0.837 161 E N -1.463 118.617 120.200 -0.200 0.000 2.046 161 E HA -0.151 4.196 4.350 -0.004 0.000 0.190 161 E C 1.563 178.146 176.600 -0.028 0.000 0.982 161 E CA 1.165 57.483 56.400 -0.138 0.000 0.800 161 E CB -0.964 28.610 29.700 -0.210 0.000 0.756 161 E HN 0.254 nan 8.360 nan 0.000 0.449 162 Y N 1.221 121.311 120.300 -0.349 0.000 2.274 162 Y HA -0.133 4.414 4.550 -0.004 0.000 0.290 162 Y C 2.429 178.245 175.900 -0.141 0.000 1.145 162 Y CA 1.181 58.975 58.100 -0.510 0.000 1.203 162 Y CB -1.286 36.520 38.460 -1.091 0.000 0.984 162 Y HN 0.049 nan 8.280 nan 0.000 0.533 163 T N -0.285 114.299 114.554 0.050 0.000 2.833 163 T HA -0.194 4.154 4.350 -0.004 0.000 0.269 163 T C 1.991 176.728 174.700 0.061 0.000 1.054 163 T CA 1.554 63.683 62.100 0.047 0.000 1.135 163 T CB -0.102 68.765 68.868 -0.001 0.000 0.869 163 T HN 0.241 nan 8.240 nan 0.000 0.466 164 K N 0.899 121.331 120.400 0.054 0.000 2.057 164 K HA -0.027 4.290 4.320 -0.004 0.000 0.207 164 K C 2.279 178.933 176.600 0.090 0.000 1.049 164 K CA 1.124 57.444 56.287 0.055 0.000 0.931 164 K CB 0.047 32.571 32.500 0.039 0.000 0.714 164 K HN 0.203 nan 8.250 nan 0.000 0.440 165 K N 0.119 120.605 120.400 0.144 0.000 2.217 165 K HA -0.015 4.303 4.320 -0.004 0.000 0.202 165 K C 1.881 178.585 176.600 0.174 0.000 1.051 165 K CA 0.820 57.216 56.287 0.182 0.000 0.952 165 K CB 0.091 32.763 32.500 0.287 0.000 0.736 165 K HN 0.181 nan 8.250 nan 0.000 0.453 166 I N 0.959 121.645 120.570 0.193 0.000 2.676 166 I HA -0.182 3.985 4.170 -0.004 0.000 0.259 166 I C 1.886 178.051 176.117 0.080 0.000 1.194 166 I CA 1.024 62.401 61.300 0.128 0.000 1.473 166 I CB -0.030 38.041 38.000 0.119 0.000 1.096 166 I HN 0.192 nan 8.210 nan 0.000 0.443 167 E N 0.997 121.242 120.200 0.074 0.000 2.046 167 E HA -0.153 4.194 4.350 -0.004 0.000 0.190 167 E C 1.758 178.395 176.600 0.061 0.000 0.982 167 E CA 1.151 57.583 56.400 0.053 0.000 0.800 167 E CB -0.097 29.626 29.700 0.039 0.000 0.756 167 E HN 0.554 nan 8.360 nan 0.000 0.449 168 N N 0.559 119.300 118.700 0.068 0.000 2.192 168 N HA -0.166 4.571 4.740 -0.004 0.000 0.188 168 N C 1.784 177.350 175.510 0.093 0.000 1.013 168 N CA 0.723 53.814 53.050 0.069 0.000 0.863 168 N CB -0.002 38.526 38.487 0.068 0.000 0.990 168 N HN 0.111 nan 8.380 nan 0.000 0.430 169 L N -0.222 121.067 121.223 0.111 0.000 2.168 169 L HA -0.007 4.330 4.340 -0.004 0.000 0.203 169 L C 2.302 179.327 176.870 0.259 0.000 1.078 169 L CA 0.419 55.371 54.840 0.187 0.000 0.780 169 L CB -0.492 41.628 42.059 0.102 0.000 0.939 169 L HN 0.294 nan 8.230 nan 0.000 0.451 170 C N 0.545 119.939 119.300 0.157 0.000 2.410 170 C HA -0.138 4.319 4.460 -0.004 0.000 0.281 170 C C 3.086 178.114 174.990 0.064 0.000 1.318 170 C CA 0.802 59.893 59.018 0.121 0.000 1.776 170 C CB -0.804 26.976 27.740 0.066 0.000 1.942 170 C HN 0.578 nan 8.230 nan 0.000 0.508 171 A N -0.047 122.807 122.820 0.057 0.000 1.933 171 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 171 A C 2.051 179.621 177.584 -0.023 0.000 1.175 171 A CA 1.744 53.792 52.037 0.018 0.000 0.628 171 A CB -0.524 18.492 19.000 0.027 0.000 0.814 171 A HN 0.642 nan 8.150 nan 0.000 0.444 172 M N -1.080 118.504 119.600 -0.026 0.000 2.700 172 M HA 0.093 4.571 4.480 -0.004 0.000 0.249 172 M C 1.219 177.303 176.300 -0.360 0.000 1.082 172 M CA 0.894 56.095 55.300 -0.165 0.000 1.077 172 M CB -0.204 32.318 32.600 -0.130 0.000 1.477 172 M HN 0.672 nan 8.290 nan 0.000 0.529 173 G N 0.942 109.598 108.800 -0.240 0.000 2.203 173 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.231 173 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.231 173 G C -0.350 174.381 174.900 -0.281 0.000 1.058 173 G CA -0.610 44.351 45.100 -0.232 0.000 0.781 173 G HN 0.308 nan 8.290 nan 0.000 0.496 174 F N 0.432 120.376 119.950 -0.009 0.000 2.380 174 F HA 0.555 5.081 4.527 -0.003 0.000 0.321 174 F C 0.810 176.603 175.800 -0.012 0.000 1.103 174 F CA -0.730 57.264 58.000 -0.010 0.000 1.067 174 F CB 0.946 39.938 39.000 -0.013 0.000 1.265 174 F HN 0.191 nan 8.300 nan 0.000 0.517 175 D N 0.637 121.168 120.400 0.218 0.000 2.345 175 D HA 0.128 4.765 4.640 -0.004 0.000 0.247 175 D C 1.239 177.587 176.300 0.080 0.000 1.108 175 D CA -0.165 53.899 54.000 0.107 0.000 0.894 175 D CB 0.902 41.752 40.800 0.084 0.000 1.203 175 D HN 0.527 nan 8.370 nan 0.000 0.430 176 R N 2.663 123.189 120.500 0.043 0.000 2.103 176 R HA -0.230 4.107 4.340 -0.004 0.000 0.234 176 R C 1.510 177.807 176.300 -0.005 0.000 1.132 176 R CA 1.776 57.883 56.100 0.011 0.000 0.925 176 R CB -0.267 30.023 30.300 -0.017 0.000 0.842 176 R HN 0.542 nan 8.270 nan 0.000 0.430 177 N N 0.366 119.075 118.700 0.015 0.000 2.049 177 N HA -0.252 4.486 4.740 -0.004 0.000 0.198 177 N C 1.643 177.147 175.510 -0.009 0.000 1.030 177 N CA 1.903 54.963 53.050 0.016 0.000 0.870 177 N CB -0.671 37.837 38.487 0.035 0.000 1.045 177 N HN 0.419 nan 8.380 nan 0.000 0.434 178 A N 0.893 123.716 122.820 0.004 0.000 1.873 178 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 178 A C 2.615 180.153 177.584 -0.077 0.000 1.193 178 A CA 1.907 53.934 52.037 -0.017 0.000 0.629 178 A CB -1.036 17.966 19.000 0.004 0.000 0.826 178 A HN 0.128 nan 8.150 nan 0.000 0.447 179 V N 0.021 119.889 119.914 -0.076 0.000 2.282 179 V HA -0.321 3.797 4.120 -0.004 0.000 0.249 179 V C 2.446 178.436 176.094 -0.173 0.000 1.057 179 V CA 2.282 64.505 62.300 -0.129 0.000 1.032 179 V CB -0.673 31.123 31.823 -0.045 0.000 0.645 179 V HN 0.584 nan 8.190 nan 0.000 0.447 180 I N -0.608 119.874 120.570 -0.146 0.000 2.179 180 I HA -0.218 3.950 4.170 -0.004 0.000 0.242 180 I C 2.522 178.533 176.117 -0.176 0.000 1.088 180 I CA 1.598 62.771 61.300 -0.211 0.000 1.357 180 I CB -0.344 37.504 38.000 -0.254 0.000 1.051 180 I HN 0.233 nan 8.210 nan 0.000 0.409 181 V N 0.763 120.673 119.914 -0.008 0.000 2.392 181 V HA -0.302 3.815 4.120 -0.004 0.000 0.249 181 V C 2.509 178.579 176.094 -0.040 0.000 1.059 181 V CA 2.147 64.538 62.300 0.152 0.000 1.051 181 V CB -0.373 31.586 31.823 0.227 0.000 0.658 181 V HN 0.451 nan 8.190 nan 0.000 0.455 182 A N -0.312 122.421 122.820 -0.144 0.000 1.855 182 A HA -0.089 4.228 4.320 -0.004 0.000 0.215 182 A C 2.166 179.550 177.584 -0.334 0.000 1.191 182 A CA 1.946 53.864 52.037 -0.198 0.000 0.613 182 A CB -0.631 18.232 19.000 -0.228 0.000 0.829 182 A HN 0.551 nan 8.150 nan 0.000 0.442 183 L N -0.114 120.797 121.223 -0.520 0.000 2.083 183 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 183 L C 2.820 178.887 176.870 -1.338 0.000 1.083 183 L CA 1.576 55.877 54.840 -0.899 0.000 0.752 183 L CB -0.403 40.945 42.059 -1.186 0.000 0.899 183 L HN 0.361 nan 8.230 nan 0.000 0.433 184 S N -1.088 113.914 115.700 -1.163 0.000 2.387 184 S HA -0.123 4.344 4.470 -0.004 0.000 0.226 184 S C 2.127 176.484 174.600 -0.405 0.000 1.026 184 S CA 1.253 58.844 58.200 -1.014 0.000 0.972 184 S CB -0.022 62.531 63.200 -1.078 0.000 0.814 184 S HN 0.303 nan 8.310 nan 0.000 0.477 185 S N 0.596 116.205 115.700 -0.152 0.000 2.453 185 S HA 0.119 4.586 4.470 -0.004 0.000 0.231 185 S C 1.311 175.912 174.600 0.001 0.000 1.005 185 S CA 0.759 59.019 58.200 0.100 0.000 0.949 185 S CB 0.043 63.310 63.200 0.111 0.000 0.774 185 S HN 0.231 nan 8.310 nan 0.000 0.510 186 K N 1.139 121.466 120.400 -0.121 0.000 2.576 186 K HA 0.351 4.669 4.320 -0.004 0.000 0.209 186 K C 0.204 176.764 176.600 -0.067 0.000 1.049 186 K CA -0.097 56.141 56.287 -0.082 0.000 1.140 186 K CB 0.466 32.907 32.500 -0.099 0.000 0.871 186 K HN 0.101 nan 8.250 nan 0.000 0.479 187 S N -0.143 115.525 115.700 -0.054 0.000 3.586 187 S HA -0.156 4.312 4.470 -0.004 0.000 0.309 187 S C -0.465 174.205 174.600 0.117 0.000 1.195 187 S CA 0.757 58.991 58.200 0.056 0.000 0.895 187 S CB -1.651 61.601 63.200 0.087 0.000 0.983 187 S HN 0.679 nan 8.310 nan 0.000 0.563 188 W N -0.081 121.135 121.300 -0.139 0.000 5.121 188 W HA -0.186 4.472 4.660 -0.004 0.000 0.372 188 W C 0.060 176.515 176.519 -0.107 0.000 1.394 188 W CA 0.778 57.996 57.345 -0.213 0.000 0.885 188 W CB -1.330 27.890 29.460 -0.400 0.000 2.520 188 W HN 0.537 nan 8.180 nan 0.000 1.455 189 D N 0.475 120.899 120.400 0.039 0.000 2.467 189 D HA 0.244 4.881 4.640 -0.004 0.000 0.220 189 D C 1.118 177.424 176.300 0.009 0.000 1.103 189 D CA -0.058 53.968 54.000 0.044 0.000 0.886 189 D CB 1.304 42.119 40.800 0.026 0.000 1.025 189 D HN -0.056 nan 8.370 nan 0.000 0.514 190 V N 4.004 123.943 119.914 0.041 0.000 2.363 190 V HA -0.290 3.828 4.120 -0.004 0.000 0.254 190 V C 2.197 178.292 176.094 0.002 0.000 1.074 190 V CA 1.895 64.209 62.300 0.024 0.000 1.069 190 V CB -0.268 31.588 31.823 0.054 0.000 0.659 190 V HN 0.575 nan 8.190 nan 0.000 0.455 191 E N -0.929 119.277 120.200 0.009 0.000 2.033 191 E HA -0.160 4.188 4.350 -0.004 0.000 0.189 191 E C 2.312 178.904 176.600 -0.014 0.000 0.979 191 E CA 1.476 57.879 56.400 0.004 0.000 0.802 191 E CB -0.283 29.426 29.700 0.014 0.000 0.763 191 E HN 0.447 nan 8.360 nan 0.000 0.449 192 T N -0.619 113.925 114.554 -0.018 0.000 3.051 192 T HA -0.005 4.343 4.350 -0.004 0.000 0.269 192 T C 1.387 176.051 174.700 -0.060 0.000 1.127 192 T CA 0.973 63.055 62.100 -0.029 0.000 1.107 192 T CB -0.035 68.823 68.868 -0.017 0.000 0.898 192 T HN 0.219 nan 8.240 nan 0.000 0.517 193 A N -0.275 122.492 122.820 -0.087 0.000 1.997 193 A HA 0.144 4.462 4.320 -0.004 0.000 0.212 193 A C 2.399 179.884 177.584 -0.165 0.000 1.178 193 A CA 1.068 53.020 52.037 -0.142 0.000 0.698 193 A CB -0.504 18.379 19.000 -0.196 0.000 0.842 193 A HN 0.455 nan 8.150 nan 0.000 0.458 194 T N 0.071 114.547 114.554 -0.130 0.000 2.915 194 T HA -0.096 4.251 4.350 -0.004 0.000 0.269 194 T C 1.787 176.417 174.700 -0.117 0.000 1.071 194 T CA 1.598 63.609 62.100 -0.148 0.000 1.132 194 T CB -0.095 68.747 68.868 -0.043 0.000 0.878 194 T HN 0.595 nan 8.240 nan 0.000 0.479 195 E N 1.459 121.614 120.200 -0.074 0.000 2.012 195 E HA -0.112 4.235 4.350 -0.004 0.000 0.197 195 E C 2.011 178.573 176.600 -0.063 0.000 1.007 195 E CA 0.999 57.371 56.400 -0.047 0.000 0.816 195 E CB -0.734 28.946 29.700 -0.033 0.000 0.762 195 E HN 0.305 nan 8.360 nan 0.000 0.451 196 L N 0.092 121.268 121.223 -0.079 0.000 2.051 196 L HA -0.176 4.161 4.340 -0.004 0.000 0.214 196 L C 2.207 179.014 176.870 -0.105 0.000 1.076 196 L CA 1.540 56.333 54.840 -0.078 0.000 0.758 196 L CB -0.691 41.317 42.059 -0.085 0.000 0.890 196 L HN 0.313 nan 8.230 nan 0.000 0.433 197 L N -0.452 120.658 121.223 -0.188 0.000 2.263 197 L HA -0.124 4.213 4.340 -0.004 0.000 0.216 197 L C 0.931 177.713 176.870 -0.146 0.000 1.111 197 L CA 1.466 56.130 54.840 -0.292 0.000 0.773 197 L CB -0.890 40.768 42.059 -0.668 0.000 0.906 197 L HN 0.263 nan 8.230 nan 0.000 0.439 198 L N -0.726 120.459 121.223 -0.064 0.000 2.504 198 L HA 0.330 4.667 4.340 -0.004 0.000 0.249 198 L C -0.101 176.776 176.870 0.011 0.000 1.120 198 L CA -0.152 54.700 54.840 0.021 0.000 0.997 198 L CB 0.137 42.227 42.059 0.052 0.000 1.349 198 L HN -0.039 nan 8.230 nan 0.000 0.439 199 S N 0.000 115.705 115.700 0.008 0.000 2.498 199 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 199 S CA 0.000 58.204 58.200 0.007 0.000 1.107 199 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517