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 2ij9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVVLSLGGS VLSNESEKIR EFAKTIESVA QQNQVFVVVG GGKLAREYIK DATA SEQUENCE SARELGASET FCDYIGIAAT RLNAMLLISA IPSAAKKVPV DFMEAEELSK DATA SEQUENCE LYRVVVMGGT FPGHTTDATA ALLAEFIKAD VFINATNVDG VYSADPKSDT DATA SEQUENCE SAVKYDRLSP QQLVEIVSRS SXXXGTNVVI DLLAAKIIER SKIKTYVILG DATA SEQUENCE TPENIMKAVK GEAVGTVIA 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 K N 2.769 123.234 120.400 0.108 0.000 2.250 2 K HA 0.510 4.830 4.320 -0.000 0.000 0.280 2 K C -0.981 175.708 176.600 0.149 0.000 1.098 2 K CA -0.227 56.148 56.287 0.147 0.000 0.916 2 K CB 1.320 33.886 32.500 0.110 0.000 1.209 2 K HN 0.070 nan 8.250 nan 0.000 0.461 3 V N 4.075 124.106 119.914 0.195 0.000 2.394 3 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 3 V C -0.009 176.231 176.094 0.244 0.000 1.031 3 V CA -0.986 61.426 62.300 0.188 0.000 0.881 3 V CB 1.608 33.522 31.823 0.151 0.000 0.982 3 V HN 0.333 nan 8.190 nan 0.000 0.451 4 V N 6.313 126.357 119.914 0.217 0.000 2.350 4 V HA 0.393 4.513 4.120 -0.000 0.000 0.276 4 V C -0.205 176.088 176.094 0.332 0.000 1.028 4 V CA -0.415 62.025 62.300 0.235 0.000 0.860 4 V CB 1.372 33.240 31.823 0.076 0.000 0.990 4 V HN 0.657 nan 8.190 nan 0.000 0.453 5 L N 4.842 126.219 121.223 0.256 0.000 2.317 5 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 5 L C 0.101 177.100 176.870 0.214 0.000 1.024 5 L CA 0.505 55.473 54.840 0.213 0.000 0.810 5 L CB 2.003 44.144 42.059 0.137 0.000 1.240 5 L HN 0.585 nan 8.230 nan 0.000 0.427 6 S N 5.170 120.997 115.700 0.211 0.000 2.530 6 S HA 0.645 5.115 4.470 -0.000 0.000 0.322 6 S C -0.809 173.827 174.600 0.060 0.000 1.085 6 S CA -0.545 57.759 58.200 0.174 0.000 1.096 6 S CB 0.174 63.552 63.200 0.297 0.000 0.988 6 S HN 0.568 nan 8.310 nan 0.000 0.466 7 L N 4.794 126.017 121.223 0.000 0.000 2.277 7 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 7 L C 1.157 177.988 176.870 -0.065 0.000 1.028 7 L CA -0.622 54.171 54.840 -0.079 0.000 0.835 7 L CB 1.125 43.073 42.059 -0.184 0.000 1.215 7 L HN 0.717 nan 8.230 nan 0.000 0.425 8 G N 1.879 110.654 108.800 -0.042 0.000 2.516 8 G HA2 0.436 4.396 3.960 -0.000 0.000 0.276 8 G HA3 0.436 4.396 3.960 -0.000 0.000 0.276 8 G C 0.094 174.968 174.900 -0.044 0.000 1.390 8 G CA -0.319 44.766 45.100 -0.025 0.000 1.050 8 G HN 0.623 nan 8.290 nan 0.000 0.519 9 G N -2.229 106.556 108.800 -0.024 0.000 2.370 9 G HA2 0.451 4.411 3.960 -0.000 0.000 0.272 9 G HA3 0.451 4.411 3.960 -0.000 0.000 0.272 9 G C 0.580 175.469 174.900 -0.017 0.000 1.208 9 G CA 0.924 46.010 45.100 -0.024 0.000 0.856 9 G HN 1.368 nan 8.290 nan 0.000 0.500 10 S N 0.322 116.010 115.700 -0.021 0.000 1.418 10 S HA -0.261 4.209 4.470 -0.000 0.000 0.249 10 S C 1.799 176.386 174.600 -0.022 0.000 0.734 10 S CA 0.756 58.949 58.200 -0.011 0.000 1.154 10 S CB -1.291 61.911 63.200 0.003 0.000 1.302 10 S HN 0.758 nan 8.310 nan 0.000 0.500 11 V N 2.019 121.901 119.914 -0.053 0.000 3.078 11 V HA 0.086 4.206 4.120 -0.000 0.000 0.265 11 V C 0.933 176.915 176.094 -0.188 0.000 1.122 11 V CA 1.948 64.197 62.300 -0.085 0.000 1.141 11 V CB -0.882 30.876 31.823 -0.109 0.000 0.735 11 V HN 0.746 nan 8.190 nan 0.000 0.498 12 L N -4.397 116.727 121.223 -0.164 0.000 3.188 12 L HA 0.421 4.761 4.340 -0.000 0.000 0.353 12 L C 0.118 176.951 176.870 -0.061 0.000 1.308 12 L CA -0.004 54.757 54.840 -0.133 0.000 0.822 12 L CB -0.515 41.333 42.059 -0.352 0.000 1.228 12 L HN -0.176 nan 8.230 nan 0.000 0.583 13 S N 3.506 119.186 115.700 -0.034 0.000 2.808 13 S HA 0.103 4.573 4.470 -0.000 0.000 0.342 13 S C 0.934 175.532 174.600 -0.003 0.000 1.154 13 S CA 0.936 59.125 58.200 -0.019 0.000 1.476 13 S CB -0.952 62.244 63.200 -0.006 0.000 1.290 13 S HN 0.904 nan 8.310 nan 0.000 0.582 14 N N 0.483 119.178 118.700 -0.008 0.000 2.710 14 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 14 N C -1.343 174.175 175.510 0.014 0.000 1.059 14 N CA 1.185 54.236 53.050 0.001 0.000 0.720 14 N CB -1.807 36.681 38.487 0.001 0.000 0.983 14 N HN 0.582 nan 8.380 nan 0.000 0.544 15 E N -1.101 119.114 120.200 0.025 0.000 2.081 15 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 15 E C 0.758 177.382 176.600 0.040 0.000 0.986 15 E CA -0.376 56.044 56.400 0.034 0.000 0.796 15 E CB 1.573 31.300 29.700 0.045 0.000 1.085 15 E HN 0.238 nan 8.360 nan 0.000 0.398 16 S N 3.350 119.067 115.700 0.028 0.000 2.368 16 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 16 S C 1.795 176.415 174.600 0.035 0.000 1.044 16 S CA 2.058 60.274 58.200 0.026 0.000 1.062 16 S CB -0.077 63.133 63.200 0.017 0.000 0.931 16 S HN 0.720 nan 8.310 nan 0.000 0.440 17 E N 1.287 121.507 120.200 0.032 0.000 2.072 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 17 E C 2.110 178.737 176.600 0.045 0.000 0.985 17 E CA 1.272 57.689 56.400 0.028 0.000 0.801 17 E CB -0.665 29.044 29.700 0.016 0.000 0.750 17 E HN 0.581 nan 8.360 nan 0.000 0.452 18 K N 0.605 121.050 120.400 0.074 0.000 2.097 18 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 18 K C 2.438 179.188 176.600 0.249 0.000 1.050 18 K CA 1.091 57.456 56.287 0.130 0.000 0.938 18 K CB -0.089 32.517 32.500 0.176 0.000 0.718 18 K HN 0.141 nan 8.250 nan 0.000 0.442 19 I N 0.461 121.147 120.570 0.193 0.000 2.179 19 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 19 I C 2.680 178.885 176.117 0.148 0.000 1.088 19 I CA 1.067 62.478 61.300 0.184 0.000 1.357 19 I CB -0.257 37.789 38.000 0.078 0.000 1.051 19 I HN 0.216 nan 8.210 nan 0.000 0.409 20 R N 0.754 121.304 120.500 0.084 0.000 2.105 20 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 20 R C 2.245 178.569 176.300 0.040 0.000 1.135 20 R CA 1.828 57.958 56.100 0.050 0.000 0.967 20 R CB -0.168 30.147 30.300 0.025 0.000 0.861 20 R HN 0.390 nan 8.270 nan 0.000 0.442 21 E N -0.720 119.493 120.200 0.022 0.000 2.051 21 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 21 E C 1.714 178.252 176.600 -0.104 0.000 0.991 21 E CA 1.276 57.632 56.400 -0.073 0.000 0.799 21 E CB -0.063 29.545 29.700 -0.154 0.000 0.748 21 E HN 0.263 nan 8.360 nan 0.000 0.449 22 F N 0.754 120.700 119.950 -0.007 0.000 2.113 22 F HA -0.138 4.388 4.527 -0.000 0.000 0.297 22 F C 2.436 178.231 175.800 -0.009 0.000 1.103 22 F CA 1.175 59.170 58.000 -0.007 0.000 1.248 22 F CB -0.689 38.307 39.000 -0.006 0.000 0.999 22 F HN 0.090 nan 8.300 nan 0.000 0.475 23 A N 0.167 123.096 122.820 0.181 0.000 1.873 23 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 23 A C 2.267 179.882 177.584 0.053 0.000 1.193 23 A CA 1.976 54.068 52.037 0.090 0.000 0.629 23 A CB -0.756 18.278 19.000 0.057 0.000 0.826 23 A HN 0.313 nan 8.150 nan 0.000 0.447 24 K N -1.187 119.232 120.400 0.032 0.000 2.074 24 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 24 K C 2.176 178.778 176.600 0.003 0.000 1.048 24 K CA 1.827 58.119 56.287 0.008 0.000 0.926 24 K CB -0.502 31.993 32.500 -0.008 0.000 0.713 24 K HN 0.518 nan 8.250 nan 0.000 0.444 25 T N 1.679 116.232 114.554 -0.001 0.000 2.708 25 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 25 T C 1.932 176.647 174.700 0.024 0.000 1.037 25 T CA 1.152 63.251 62.100 -0.003 0.000 1.146 25 T CB -0.148 68.705 68.868 -0.025 0.000 0.865 25 T HN 0.141 nan 8.240 nan 0.000 0.435 26 I N 0.738 121.338 120.570 0.051 0.000 2.226 26 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 26 I C 2.673 178.807 176.117 0.029 0.000 1.100 26 I CA 1.223 62.552 61.300 0.050 0.000 1.374 26 I CB -0.298 37.739 38.000 0.061 0.000 1.057 26 I HN 0.206 nan 8.210 nan 0.000 0.413 27 E N 0.866 121.080 120.200 0.023 0.000 2.085 27 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 27 E C 2.225 178.833 176.600 0.013 0.000 0.994 27 E CA 1.747 58.156 56.400 0.015 0.000 0.801 27 E CB -0.146 29.562 29.700 0.012 0.000 0.743 27 E HN 0.235 nan 8.360 nan 0.000 0.453 28 S N -0.900 114.806 115.700 0.010 0.000 2.359 28 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 28 S C 1.947 176.553 174.600 0.010 0.000 1.039 28 S CA 1.413 59.617 58.200 0.006 0.000 1.042 28 S CB -0.401 62.798 63.200 -0.001 0.000 0.915 28 S HN 0.226 nan 8.310 nan 0.000 0.439 29 V N 1.815 121.737 119.914 0.014 0.000 2.469 29 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 29 V C 2.493 178.602 176.094 0.026 0.000 1.064 29 V CA 1.664 63.975 62.300 0.019 0.000 1.066 29 V CB -1.169 30.669 31.823 0.025 0.000 0.667 29 V HN 0.549 nan 8.190 nan 0.000 0.461 30 A N -0.709 122.126 122.820 0.024 0.000 2.015 30 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 30 A C 2.202 179.798 177.584 0.020 0.000 1.163 30 A CA 1.099 53.150 52.037 0.022 0.000 0.646 30 A CB -0.300 18.710 19.000 0.016 0.000 0.806 30 A HN 0.557 nan 8.150 nan 0.000 0.448 31 Q N 0.213 120.023 119.800 0.017 0.000 2.061 31 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 31 Q C 2.172 178.181 176.000 0.016 0.000 0.984 31 Q CA 2.099 57.910 55.803 0.014 0.000 0.846 31 Q CB -0.478 28.266 28.738 0.010 0.000 0.902 31 Q HN 1.001 nan 8.270 nan 0.000 0.421 32 Q N 0.162 119.973 119.800 0.018 0.000 2.204 32 Q HA 0.061 4.401 4.340 -0.000 0.000 0.198 32 Q C 0.337 176.354 176.000 0.028 0.000 0.946 32 Q CA 0.676 56.491 55.803 0.020 0.000 0.859 32 Q CB 0.131 28.880 28.738 0.018 0.000 0.946 32 Q HN 0.288 nan 8.270 nan 0.000 0.474 33 N N -0.201 118.520 118.700 0.034 0.000 3.201 33 N HA 0.288 5.028 4.740 -0.000 0.000 0.344 33 N C -1.438 174.106 175.510 0.057 0.000 1.465 33 N CA -0.799 52.281 53.050 0.050 0.000 0.731 33 N CB 0.779 39.300 38.487 0.057 0.000 1.677 33 N HN -0.122 nan 8.380 nan 0.000 0.631 34 Q N 1.074 120.927 119.800 0.089 0.000 2.357 34 Q HA 0.524 4.864 4.340 -0.000 0.000 0.266 34 Q C -1.985 174.116 176.000 0.169 0.000 1.021 34 Q CA -0.540 55.328 55.803 0.109 0.000 0.784 34 Q CB 1.191 30.025 28.738 0.160 0.000 1.243 34 Q HN 0.410 nan 8.270 nan 0.000 0.465 35 V N 5.405 125.364 119.914 0.076 0.000 2.417 35 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 35 V C -0.654 175.447 176.094 0.011 0.000 1.024 35 V CA -0.571 61.799 62.300 0.117 0.000 0.861 35 V CB 0.996 32.855 31.823 0.060 0.000 0.985 35 V HN 0.691 nan 8.190 nan 0.000 0.436 36 F N 3.087 123.062 119.950 0.042 0.000 2.443 36 F HA 0.693 5.221 4.527 0.001 0.000 0.335 36 F C 0.022 175.831 175.800 0.015 0.000 1.104 36 F CA -0.920 57.092 58.000 0.019 0.000 1.013 36 F CB 2.087 41.097 39.000 0.017 0.000 1.136 36 F HN 0.178 nan 8.300 nan 0.000 0.470 37 V N 3.962 123.946 119.914 0.117 0.000 2.487 37 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 37 V C -0.671 175.435 176.094 0.020 0.000 1.028 37 V CA -0.837 61.501 62.300 0.064 0.000 0.860 37 V CB 1.805 33.635 31.823 0.011 0.000 0.991 37 V HN 0.475 nan 8.190 nan 0.000 0.427 38 V N 5.874 125.800 119.914 0.020 0.000 2.313 38 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 38 V C 0.136 176.207 176.094 -0.039 0.000 1.017 38 V CA -0.591 61.690 62.300 -0.033 0.000 0.823 38 V CB 1.538 33.338 31.823 -0.039 0.000 1.010 38 V HN 0.747 nan 8.190 nan 0.000 0.443 39 V N 3.087 122.959 119.914 -0.069 0.000 2.785 39 V HA 0.994 5.114 4.120 -0.000 0.000 0.300 39 V C 0.601 176.650 176.094 -0.075 0.000 1.062 39 V CA 0.214 62.467 62.300 -0.079 0.000 1.029 39 V CB 1.412 33.179 31.823 -0.094 0.000 1.024 39 V HN 0.772 nan 8.190 nan 0.000 0.477 40 G N 1.779 110.538 108.800 -0.069 0.000 2.601 40 G HA2 0.547 4.506 3.960 -0.000 0.000 0.317 40 G HA3 0.547 4.506 3.960 -0.000 0.000 0.317 40 G C 0.721 175.586 174.900 -0.058 0.000 1.246 40 G CA -0.404 44.662 45.100 -0.057 0.000 1.012 40 G HN 1.292 nan 8.290 nan 0.000 0.494 41 G N -1.170 107.602 108.800 -0.047 0.000 2.448 41 G HA2 0.376 4.336 3.960 -0.000 0.000 0.218 41 G HA3 0.376 4.336 3.960 -0.000 0.000 0.218 41 G C 1.316 176.200 174.900 -0.026 0.000 1.135 41 G CA 1.113 46.188 45.100 -0.041 0.000 0.784 41 G HN 1.940 nan 8.290 nan 0.000 0.543 42 G N 0.311 109.098 108.800 -0.022 0.000 2.574 42 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.282 42 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.282 42 G C 1.019 175.922 174.900 0.005 0.000 1.257 42 G CA 0.818 45.909 45.100 -0.014 0.000 0.956 42 G HN 0.511 nan 8.290 nan 0.000 0.560 43 K N -0.749 119.658 120.400 0.011 0.000 1.991 43 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 43 K C 2.763 179.398 176.600 0.057 0.000 1.049 43 K CA 2.096 58.399 56.287 0.026 0.000 0.932 43 K CB -0.383 32.131 32.500 0.024 0.000 0.717 43 K HN 0.427 nan 8.250 nan 0.000 0.441 44 L N 1.114 122.379 121.223 0.069 0.000 1.991 44 L HA -0.294 4.046 4.340 -0.000 0.000 0.221 44 L C 2.251 179.226 176.870 0.174 0.000 1.079 44 L CA 2.536 57.456 54.840 0.133 0.000 0.778 44 L CB -0.996 41.087 42.059 0.040 0.000 0.893 44 L HN 0.322 nan 8.230 nan 0.000 0.437 45 A N -0.967 121.894 122.820 0.069 0.000 1.858 45 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 45 A C 2.376 180.011 177.584 0.084 0.000 1.190 45 A CA 1.880 53.953 52.037 0.060 0.000 0.617 45 A CB -0.593 18.409 19.000 0.003 0.000 0.827 45 A HN 0.529 nan 8.150 nan 0.000 0.443 46 R N -0.697 119.834 120.500 0.053 0.000 2.094 46 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 46 R C 2.351 178.674 176.300 0.039 0.000 1.137 46 R CA 1.782 57.903 56.100 0.035 0.000 0.943 46 R CB -0.414 29.898 30.300 0.020 0.000 0.850 46 R HN 0.780 nan 8.270 nan 0.000 0.433 47 E N -0.267 119.962 120.200 0.048 0.000 2.049 47 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 47 E C 1.789 178.360 176.600 -0.049 0.000 1.007 47 E CA 1.578 57.974 56.400 -0.007 0.000 0.809 47 E CB -0.093 29.609 29.700 0.003 0.000 0.749 47 E HN 0.342 nan 8.360 nan 0.000 0.450 48 Y N 0.304 120.600 120.300 -0.008 0.000 2.220 48 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 48 Y C 2.191 178.092 175.900 0.001 0.000 1.129 48 Y CA 1.236 59.333 58.100 -0.004 0.000 1.161 48 Y CB -0.073 38.378 38.460 -0.014 0.000 0.997 48 Y HN 0.089 nan 8.280 nan 0.000 0.522 49 I N -0.028 120.625 120.570 0.138 0.000 2.163 49 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 49 I C 2.543 178.687 176.117 0.045 0.000 1.085 49 I CA 1.568 62.913 61.300 0.075 0.000 1.347 49 I CB -0.469 37.557 38.000 0.043 0.000 1.044 49 I HN 0.118 nan 8.210 nan 0.000 0.408 50 K N 0.826 121.239 120.400 0.022 0.000 2.015 50 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 50 K C 2.338 178.934 176.600 -0.007 0.000 1.052 50 K CA 2.404 58.691 56.287 0.001 0.000 0.937 50 K CB -0.192 32.299 32.500 -0.016 0.000 0.719 50 K HN 0.160 nan 8.250 nan 0.000 0.446 51 S N -0.057 115.622 115.700 -0.036 0.000 2.383 51 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 51 S C 1.883 176.490 174.600 0.012 0.000 1.030 51 S CA 1.241 59.415 58.200 -0.044 0.000 1.002 51 S CB -0.219 62.903 63.200 -0.130 0.000 0.829 51 S HN 0.543 nan 8.310 nan 0.000 0.467 52 A N 1.313 124.166 122.820 0.054 0.000 1.929 52 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 52 A C 2.113 179.751 177.584 0.090 0.000 1.176 52 A CA 1.042 53.143 52.037 0.107 0.000 0.628 52 A CB -0.384 18.711 19.000 0.158 0.000 0.816 52 A HN 0.382 nan 8.150 nan 0.000 0.444 53 R N -0.374 120.164 120.500 0.064 0.000 2.073 53 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 53 R C 2.097 178.417 176.300 0.033 0.000 1.134 53 R CA 1.712 57.841 56.100 0.048 0.000 0.952 53 R CB -0.320 30.000 30.300 0.032 0.000 0.850 53 R HN 0.658 nan 8.270 nan 0.000 0.433 54 E N 0.261 120.474 120.200 0.021 0.000 2.219 54 E HA -0.200 4.149 4.350 -0.000 0.000 0.198 54 E C 1.528 178.137 176.600 0.014 0.000 0.998 54 E CA 1.031 57.438 56.400 0.011 0.000 0.818 54 E CB 0.002 29.701 29.700 -0.001 0.000 0.741 54 E HN 0.313 nan 8.360 nan 0.000 0.477 55 L N -1.052 120.186 121.223 0.025 0.000 2.592 55 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 55 L C 1.008 177.893 176.870 0.025 0.000 1.127 55 L CA 0.215 55.070 54.840 0.025 0.000 0.884 55 L CB 0.471 42.552 42.059 0.036 0.000 1.065 55 L HN 0.208 nan 8.230 nan 0.000 0.457 56 G N 0.646 109.464 108.800 0.031 0.000 2.270 56 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.224 56 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.224 56 G C 0.190 175.110 174.900 0.032 0.000 1.079 56 G CA -0.148 44.967 45.100 0.024 0.000 0.807 56 G HN 0.420 nan 8.290 nan 0.000 0.492 57 A N 0.247 123.110 122.820 0.071 0.000 2.371 57 A HA 0.799 5.119 4.320 -0.000 0.000 0.257 57 A C 1.214 178.859 177.584 0.101 0.000 1.089 57 A CA 0.745 52.852 52.037 0.116 0.000 0.794 57 A CB 0.390 19.533 19.000 0.238 0.000 1.029 57 A HN 2.102 nan 8.150 nan 0.000 0.488 58 S N 0.606 116.372 115.700 0.109 0.000 2.579 58 S HA 0.087 4.557 4.470 -0.000 0.000 0.275 58 S C 0.827 175.510 174.600 0.139 0.000 1.345 58 S CA 0.339 58.603 58.200 0.108 0.000 1.031 58 S CB 0.928 64.190 63.200 0.103 0.000 0.892 58 S HN 0.806 nan 8.310 nan 0.000 0.529 59 E N 1.200 121.451 120.200 0.084 0.000 2.150 59 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 59 E C 1.486 178.111 176.600 0.042 0.000 0.985 59 E CA 1.497 57.928 56.400 0.052 0.000 0.814 59 E CB -0.410 29.302 29.700 0.019 0.000 0.752 59 E HN 0.893 nan 8.360 nan 0.000 0.466 60 T N 0.458 115.056 114.554 0.072 0.000 2.746 60 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 60 T C 1.453 176.227 174.700 0.123 0.000 1.039 60 T CA 1.023 63.151 62.100 0.047 0.000 1.142 60 T CB -0.410 68.535 68.868 0.128 0.000 0.866 60 T HN 0.175 nan 8.240 nan 0.000 0.444 61 F N 1.269 121.294 119.950 0.124 0.000 2.146 61 F HA -0.058 4.469 4.527 0.000 0.000 0.298 61 F C 2.521 178.402 175.800 0.135 0.000 1.096 61 F CA 0.005 58.132 58.000 0.212 0.000 1.275 61 F CB -0.718 38.368 39.000 0.143 0.000 1.008 61 F HN 0.161 nan 8.300 nan 0.000 0.480 62 C N 0.356 119.736 119.300 0.133 0.000 2.398 62 C HA -0.236 4.224 4.460 -0.000 0.000 0.276 62 C C 2.597 177.546 174.990 -0.068 0.000 1.222 62 C CA 1.395 60.428 59.018 0.026 0.000 1.746 62 C CB -1.084 26.682 27.740 0.042 0.000 2.039 62 C HN 0.477 nan 8.230 nan 0.000 0.470 63 D N -0.559 119.775 120.400 -0.110 0.000 2.133 63 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 63 D C 1.806 177.952 176.300 -0.256 0.000 1.001 63 D CA 1.699 55.572 54.000 -0.212 0.000 0.844 63 D CB -0.424 40.191 40.800 -0.309 0.000 0.944 63 D HN 0.557 nan 8.370 nan 0.000 0.447 64 Y N 1.043 121.246 120.300 -0.162 0.000 2.114 64 Y HA -0.101 4.449 4.550 -0.000 0.000 0.284 64 Y C 2.587 178.335 175.900 -0.253 0.000 1.143 64 Y CA 0.489 58.456 58.100 -0.222 0.000 1.135 64 Y CB -0.595 37.679 38.460 -0.311 0.000 0.980 64 Y HN -0.003 nan 8.280 nan 0.000 0.499 65 I N -0.577 119.887 120.570 -0.176 0.000 2.194 65 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 65 I C 2.607 178.660 176.117 -0.107 0.000 1.093 65 I CA 1.649 62.852 61.300 -0.162 0.000 1.355 65 I CB -1.121 36.804 38.000 -0.125 0.000 1.046 65 I HN 0.342 nan 8.210 nan 0.000 0.413 66 G N 1.643 110.392 108.800 -0.086 0.000 2.459 66 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 66 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 66 G C 1.561 176.410 174.900 -0.086 0.000 1.183 66 G CA 0.596 45.652 45.100 -0.073 0.000 0.776 66 G HN 0.205 nan 8.290 nan 0.000 0.552 67 I N 2.001 122.517 120.570 -0.089 0.000 2.179 67 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 67 I C 3.344 179.410 176.117 -0.084 0.000 1.088 67 I CA 1.254 62.505 61.300 -0.083 0.000 1.357 67 I CB -1.602 36.365 38.000 -0.056 0.000 1.051 67 I HN 0.273 nan 8.210 nan 0.000 0.409 68 A N 1.601 124.372 122.820 -0.082 0.000 1.882 68 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 68 A C 2.641 180.146 177.584 -0.130 0.000 1.253 68 A CA 3.319 55.291 52.037 -0.108 0.000 0.664 68 A CB -1.263 17.656 19.000 -0.136 0.000 0.838 68 A HN 0.470 nan 8.150 nan 0.000 0.460 69 A N -0.821 121.909 122.820 -0.149 0.000 1.873 69 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 69 A C 2.518 180.036 177.584 -0.109 0.000 1.193 69 A CA 3.495 55.442 52.037 -0.149 0.000 0.629 69 A CB -1.801 17.123 19.000 -0.127 0.000 0.826 69 A HN 1.104 nan 8.150 nan 0.000 0.447 70 T N -1.710 112.787 114.554 -0.096 0.000 2.665 70 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 70 T C 1.911 176.553 174.700 -0.097 0.000 1.035 70 T CA 1.437 63.482 62.100 -0.092 0.000 1.151 70 T CB -0.513 68.298 68.868 -0.095 0.000 0.862 70 T HN 0.497 nan 8.240 nan 0.000 0.438 71 R N 0.690 121.130 120.500 -0.101 0.000 2.105 71 R HA 0.049 4.389 4.340 -0.000 0.000 0.239 71 R C 2.452 178.696 176.300 -0.093 0.000 1.135 71 R CA 0.960 57.001 56.100 -0.098 0.000 0.967 71 R CB -1.127 29.118 30.300 -0.092 0.000 0.861 71 R HN 0.364 nan 8.270 nan 0.000 0.442 72 L N 1.766 122.930 121.223 -0.098 0.000 2.027 72 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 72 L C 1.401 178.222 176.870 -0.081 0.000 1.074 72 L CA 1.760 56.544 54.840 -0.093 0.000 0.745 72 L CB -0.951 41.041 42.059 -0.111 0.000 0.898 72 L HN 0.144 nan 8.230 nan 0.000 0.433 73 N N -0.534 118.117 118.700 -0.081 0.000 2.094 73 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 73 N C 1.829 177.293 175.510 -0.078 0.000 1.023 73 N CA 1.375 54.380 53.050 -0.075 0.000 0.857 73 N CB -0.288 38.153 38.487 -0.077 0.000 1.013 73 N HN 0.509 nan 8.380 nan 0.000 0.426 74 A N 1.161 123.930 122.820 -0.085 0.000 1.902 74 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 74 A C 2.171 179.706 177.584 -0.082 0.000 1.181 74 A CA 1.257 53.242 52.037 -0.087 0.000 0.623 74 A CB -0.486 18.457 19.000 -0.095 0.000 0.818 74 A HN 0.197 nan 8.150 nan 0.000 0.443 75 M N -1.399 118.154 119.600 -0.079 0.000 2.108 75 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 75 M C 2.204 178.467 176.300 -0.062 0.000 1.066 75 M CA 1.453 56.709 55.300 -0.073 0.000 1.107 75 M CB -0.490 32.069 32.600 -0.069 0.000 1.356 75 M HN 0.436 nan 8.290 nan 0.000 0.406 76 L N 0.581 121.770 121.223 -0.057 0.000 2.012 76 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 76 L C 2.269 179.115 176.870 -0.041 0.000 1.073 76 L CA 1.617 56.430 54.840 -0.045 0.000 0.748 76 L CB -0.825 41.209 42.059 -0.042 0.000 0.891 76 L HN 0.227 nan 8.230 nan 0.000 0.431 77 L N -0.655 120.538 121.223 -0.050 0.000 2.079 77 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 77 L C 2.315 179.160 176.870 -0.041 0.000 1.081 77 L CA 1.780 56.595 54.840 -0.043 0.000 0.752 77 L CB -0.582 41.442 42.059 -0.059 0.000 0.896 77 L HN 0.297 nan 8.230 nan 0.000 0.433 78 I N -1.029 119.505 120.570 -0.059 0.000 2.286 78 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 78 I C 2.315 178.398 176.117 -0.057 0.000 1.115 78 I CA 1.199 62.456 61.300 -0.072 0.000 1.392 78 I CB -0.376 37.566 38.000 -0.097 0.000 1.065 78 I HN 0.242 nan 8.210 nan 0.000 0.418 79 S N 1.103 116.775 115.700 -0.046 0.000 2.365 79 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 79 S C 2.266 176.852 174.600 -0.023 0.000 1.039 79 S CA 1.509 59.689 58.200 -0.034 0.000 1.033 79 S CB -0.521 62.663 63.200 -0.027 0.000 0.887 79 S HN 0.576 nan 8.310 nan 0.000 0.447 80 A N 0.744 123.554 122.820 -0.016 0.000 1.969 80 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 80 A C 1.171 178.753 177.584 -0.003 0.000 1.169 80 A CA 0.632 52.667 52.037 -0.002 0.000 0.635 80 A CB -0.404 18.603 19.000 0.012 0.000 0.810 80 A HN 0.569 nan 8.150 nan 0.000 0.445 81 I N -0.029 120.533 120.570 -0.013 0.000 2.328 81 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 81 I C -1.880 174.223 176.117 -0.023 0.000 1.012 81 I CA -2.555 58.737 61.300 -0.013 0.000 1.195 81 I CB 2.096 40.090 38.000 -0.010 0.000 1.350 81 I HN -0.048 nan 8.210 nan 0.000 0.464 82 P HA -0.030 nan 4.420 nan 0.000 0.225 82 P C 0.762 178.066 177.300 0.008 0.000 1.156 82 P CA 0.804 63.901 63.100 -0.005 0.000 0.787 82 P CB 0.261 31.965 31.700 0.005 0.000 0.802 83 S N -0.633 115.075 115.700 0.013 0.000 2.634 83 S HA 0.355 4.825 4.470 -0.000 0.000 0.221 83 S C 1.025 175.642 174.600 0.028 0.000 0.952 83 S CA -0.287 57.942 58.200 0.048 0.000 0.930 83 S CB -0.298 62.928 63.200 0.042 0.000 0.780 83 S HN 0.214 nan 8.310 nan 0.000 0.498 84 A N 1.517 124.296 122.820 -0.068 0.000 2.293 84 A HA 0.789 5.108 4.320 -0.000 0.000 0.302 84 A C 0.382 177.685 177.584 -0.469 0.000 1.119 84 A CA -0.645 51.280 52.037 -0.186 0.000 0.823 84 A CB 0.279 19.186 19.000 -0.154 0.000 1.097 84 A HN 0.423 nan 8.150 nan 0.000 0.491 85 A N 1.833 124.202 122.820 -0.752 0.000 2.522 85 A HA 0.312 4.632 4.320 -0.000 0.000 0.256 85 A C 0.901 178.162 177.584 -0.538 0.000 1.086 85 A CA -0.225 51.124 52.037 -1.147 0.000 0.763 85 A CB 0.060 18.604 19.000 -0.760 0.000 1.024 85 A HN 0.704 nan 8.150 nan 0.000 0.502 86 K N 1.311 121.449 120.400 -0.437 0.000 2.515 86 K HA -0.079 4.241 4.320 -0.000 0.000 0.196 86 K C 0.534 177.037 176.600 -0.161 0.000 1.038 86 K CA 0.809 56.965 56.287 -0.218 0.000 0.967 86 K CB -0.309 32.108 32.500 -0.138 0.000 0.780 86 K HN 0.689 nan 8.250 nan 0.000 0.483 87 K N 0.720 121.015 120.400 -0.176 0.000 2.156 87 K HA 0.184 4.504 4.320 -0.000 0.000 0.271 87 K C -0.727 175.800 176.600 -0.122 0.000 0.995 87 K CA -0.405 55.815 56.287 -0.113 0.000 0.890 87 K CB 1.370 33.825 32.500 -0.075 0.000 1.073 87 K HN -0.316 nan 8.250 nan 0.000 0.454 88 V N 7.456 127.311 119.914 -0.099 0.000 2.368 88 V HA 0.272 4.392 4.120 -0.000 0.000 0.266 88 V C -1.902 174.139 176.094 -0.089 0.000 1.045 88 V CA -1.703 60.536 62.300 -0.101 0.000 0.899 88 V CB 0.503 32.268 31.823 -0.097 0.000 1.006 88 V HN 0.899 nan 8.190 nan 0.000 0.470 89 P HA 0.046 nan 4.420 nan 0.000 0.269 89 P C 0.377 177.614 177.300 -0.106 0.000 1.209 89 P CA 0.278 63.330 63.100 -0.080 0.000 0.776 89 P CB 1.695 33.347 31.700 -0.079 0.000 0.876 90 V N 0.577 120.444 119.914 -0.078 0.000 3.605 90 V HA 0.123 4.243 4.120 -0.000 0.000 0.284 90 V C -0.079 175.969 176.094 -0.077 0.000 1.386 90 V CA 0.863 63.119 62.300 -0.074 0.000 1.053 90 V CB -0.481 31.326 31.823 -0.028 0.000 0.857 90 V HN 0.842 nan 8.190 nan 0.000 0.436 91 D N -3.354 116.998 120.400 -0.081 0.000 2.639 91 D HA 0.211 4.851 4.640 -0.000 0.000 0.271 91 D C 0.283 176.545 176.300 -0.063 0.000 1.254 91 D CA -0.578 53.407 54.000 -0.025 0.000 0.810 91 D CB 0.196 41.070 40.800 0.122 0.000 1.351 91 D HN -0.112 nan 8.370 nan 0.000 0.427 92 F N -0.424 119.371 119.950 -0.258 0.000 2.234 92 F HA -0.011 4.516 4.527 0.000 0.000 0.299 92 F C 2.352 178.071 175.800 -0.136 0.000 1.087 92 F CA 0.574 58.338 58.000 -0.393 0.000 1.340 92 F CB -0.409 37.907 39.000 -1.140 0.000 1.031 92 F HN 0.140 nan 8.300 nan 0.000 0.500 93 M N 0.338 120.039 119.600 0.168 0.000 2.067 93 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 93 M C 2.095 178.522 176.300 0.212 0.000 1.069 93 M CA 1.779 57.259 55.300 0.300 0.000 1.117 93 M CB -0.574 32.179 32.600 0.255 0.000 1.334 93 M HN 0.057 nan 8.290 nan 0.000 0.407 94 E N 0.176 120.456 120.200 0.133 0.000 2.086 94 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 94 E C 2.095 178.757 176.600 0.103 0.000 1.012 94 E CA 1.523 57.979 56.400 0.093 0.000 0.812 94 E CB -0.297 29.429 29.700 0.043 0.000 0.743 94 E HN 0.565 nan 8.360 nan 0.000 0.453 95 A N 1.082 123.962 122.820 0.100 0.000 1.940 95 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 95 A C 2.032 179.797 177.584 0.303 0.000 1.176 95 A CA 1.641 53.765 52.037 0.144 0.000 0.631 95 A CB -0.379 18.689 19.000 0.113 0.000 0.814 95 A HN 0.240 nan 8.150 nan 0.000 0.446 96 E N -0.634 119.786 120.200 0.366 0.000 2.112 96 E HA -0.149 4.200 4.350 -0.000 0.000 0.190 96 E C 1.930 178.682 176.600 0.254 0.000 0.979 96 E CA 0.851 57.495 56.400 0.406 0.000 0.814 96 E CB -0.033 29.926 29.700 0.433 0.000 0.762 96 E HN 0.717 nan 8.360 nan 0.000 0.460 97 E N 0.562 120.882 120.200 0.200 0.000 2.070 97 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 97 E C 2.126 178.799 176.600 0.121 0.000 1.004 97 E CA 1.321 57.804 56.400 0.139 0.000 0.805 97 E CB -0.058 29.713 29.700 0.117 0.000 0.744 97 E HN 0.253 nan 8.360 nan 0.000 0.451 98 L N 0.686 121.984 121.223 0.125 0.000 2.201 98 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 98 L C 2.478 179.424 176.870 0.127 0.000 1.105 98 L CA 1.077 56.005 54.840 0.146 0.000 0.775 98 L CB -0.409 41.706 42.059 0.093 0.000 0.913 98 L HN 0.215 nan 8.230 nan 0.000 0.440 99 S N -0.769 114.974 115.700 0.070 0.000 2.447 99 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 99 S C 1.830 176.460 174.600 0.049 0.000 1.006 99 S CA 0.511 58.712 58.200 0.001 0.000 0.957 99 S CB -0.143 63.124 63.200 0.113 0.000 0.773 99 S HN 0.314 nan 8.310 nan 0.000 0.507 100 K N 1.116 121.555 120.400 0.064 0.000 2.296 100 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 100 K C 1.592 178.168 176.600 -0.040 0.000 1.048 100 K CA 0.544 56.848 56.287 0.028 0.000 0.966 100 K CB -0.316 32.207 32.500 0.040 0.000 0.754 100 K HN 0.485 nan 8.250 nan 0.000 0.466 101 L N -1.217 119.957 121.223 -0.083 0.000 2.638 101 L HA 0.208 4.548 4.340 -0.000 0.000 0.232 101 L C -0.144 176.381 176.870 -0.575 0.000 1.099 101 L CA -0.074 54.576 54.840 -0.316 0.000 0.883 101 L CB 0.235 42.060 42.059 -0.389 0.000 1.136 101 L HN -0.075 nan 8.230 nan 0.000 0.492 102 Y N -1.363 118.906 120.300 -0.052 0.000 2.524 102 Y HA 0.416 4.966 4.550 -0.001 0.000 0.347 102 Y C 0.756 176.597 175.900 -0.098 0.000 1.005 102 Y CA -1.127 56.930 58.100 -0.072 0.000 1.025 102 Y CB 1.246 39.653 38.460 -0.088 0.000 1.275 102 Y HN -0.268 nan 8.280 nan 0.000 0.460 103 R N 0.647 121.201 120.500 0.090 0.000 2.200 103 R HA 0.195 4.535 4.340 -0.000 0.000 0.208 103 R C -0.588 175.683 176.300 -0.048 0.000 1.033 103 R CA 0.321 56.428 56.100 0.011 0.000 1.000 103 R CB 0.081 30.394 30.300 0.021 0.000 0.906 103 R HN 0.323 nan 8.270 nan 0.000 0.462 104 V N 1.351 121.236 119.914 -0.048 0.000 2.531 104 V HA 0.329 4.449 4.120 -0.000 0.000 0.301 104 V C -0.505 175.468 176.094 -0.201 0.000 1.034 104 V CA -0.828 61.395 62.300 -0.128 0.000 0.865 104 V CB 2.634 34.414 31.823 -0.071 0.000 0.995 104 V HN -0.267 nan 8.190 nan 0.000 0.424 105 V N 5.589 125.307 119.914 -0.326 0.000 2.555 105 V HA 0.603 4.723 4.120 -0.000 0.000 0.302 105 V C -0.469 175.512 176.094 -0.187 0.000 1.038 105 V CA -0.610 61.512 62.300 -0.297 0.000 0.887 105 V CB 2.154 33.727 31.823 -0.416 0.000 0.991 105 V HN 0.584 nan 8.190 nan 0.000 0.434 106 V N 6.200 126.027 119.914 -0.145 0.000 2.443 106 V HA 0.591 4.711 4.120 -0.000 0.000 0.293 106 V C -0.155 175.874 176.094 -0.108 0.000 1.021 106 V CA -0.419 61.819 62.300 -0.103 0.000 0.848 106 V CB 1.469 33.232 31.823 -0.100 0.000 0.998 106 V HN 0.956 nan 8.190 nan 0.000 0.424 107 M N 3.287 122.825 119.600 -0.104 0.000 2.644 107 M HA 0.929 5.409 4.480 -0.000 0.000 0.304 107 M C 0.374 176.588 176.300 -0.143 0.000 1.215 107 M CA -0.444 54.773 55.300 -0.138 0.000 0.871 107 M CB 2.166 34.653 32.600 -0.189 0.000 1.740 107 M HN 0.519 nan 8.290 nan 0.000 0.464 108 G N 0.422 109.130 108.800 -0.153 0.000 2.928 108 G HA2 0.624 4.584 3.960 -0.000 0.000 0.163 108 G HA3 0.624 4.584 3.960 -0.000 0.000 0.163 108 G C -0.038 174.749 174.900 -0.189 0.000 1.573 108 G CA -0.408 44.605 45.100 -0.145 0.000 1.084 108 G HN 0.988 nan 8.290 nan 0.000 0.569 109 G N -1.960 106.734 108.800 -0.176 0.000 2.580 109 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 109 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 109 G C 0.667 175.406 174.900 -0.269 0.000 1.212 109 G CA 0.880 45.849 45.100 -0.217 0.000 0.939 109 G HN 0.918 nan 8.290 nan 0.000 0.513 110 T N -2.399 111.940 114.554 -0.358 0.000 3.364 110 T HA 0.297 4.647 4.350 -0.000 0.000 0.179 110 T C 0.380 174.987 174.700 -0.155 0.000 0.939 110 T CA -0.283 61.619 62.100 -0.331 0.000 1.094 110 T CB -0.189 68.351 68.868 -0.546 0.000 1.532 110 T HN 0.249 nan 8.240 nan 0.000 0.346 111 F N 3.592 123.573 119.950 0.052 0.000 2.504 111 F HA 0.516 5.043 4.527 0.000 0.000 0.369 111 F C -2.565 173.209 175.800 -0.043 0.000 1.082 111 F CA -3.349 54.663 58.000 0.019 0.000 1.216 111 F CB -1.002 38.022 39.000 0.040 0.000 1.108 111 F HN 0.075 nan 8.300 nan 0.000 0.554 112 P HA 0.196 nan 4.420 nan 0.000 0.258 112 P C 0.381 177.659 177.300 -0.036 0.000 1.563 112 P CA 0.461 63.487 63.100 -0.124 0.000 1.241 112 P CB 0.065 31.546 31.700 -0.365 0.000 1.811 113 G N 0.843 109.652 108.800 0.016 0.000 2.791 113 G HA2 0.142 4.102 3.960 -0.000 0.000 0.158 113 G HA3 0.142 4.102 3.960 -0.000 0.000 0.158 113 G C -1.069 173.821 174.900 -0.018 0.000 1.193 113 G CA -0.433 44.682 45.100 0.026 0.000 1.032 113 G HN 0.260 nan 8.290 nan 0.000 0.557 114 H N 0.451 119.560 119.070 0.065 0.000 2.852 114 H HA 0.483 5.038 4.556 -0.000 0.000 0.362 114 H C 0.480 175.836 175.328 0.048 0.000 1.122 114 H CA 1.349 57.429 56.048 0.054 0.000 1.419 114 H CB 0.878 30.677 29.762 0.063 0.000 1.401 114 H HN 0.586 nan 8.280 nan 0.000 0.609 115 T N -1.320 113.318 114.554 0.141 0.000 2.906 115 T HA 0.356 4.706 4.350 -0.000 0.000 0.295 115 T C 0.728 175.464 174.700 0.059 0.000 1.075 115 T CA -0.329 61.804 62.100 0.055 0.000 1.005 115 T CB 1.830 70.701 68.868 0.004 0.000 1.136 115 T HN 0.760 nan 8.240 nan 0.000 0.498 116 T N 0.928 115.493 114.554 0.018 0.000 12.596 116 T HA -0.340 4.010 4.350 -0.000 0.000 0.419 116 T C 1.115 175.871 174.700 0.094 0.000 1.441 116 T CA 2.065 64.182 62.100 0.028 0.000 2.379 116 T CB -2.132 66.750 68.868 0.023 0.000 2.842 116 T HN 0.801 nan 8.240 nan 0.000 0.775 117 D N 1.902 122.384 120.400 0.138 0.000 2.084 117 D HA 0.100 4.740 4.640 -0.000 0.000 0.194 117 D C 2.422 178.844 176.300 0.204 0.000 0.990 117 D CA 1.814 55.956 54.000 0.237 0.000 0.826 117 D CB -0.820 40.092 40.800 0.187 0.000 0.971 117 D HN 0.713 nan 8.370 nan 0.000 0.453 118 A N 0.387 123.289 122.820 0.138 0.000 1.858 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 118 A C 2.390 180.022 177.584 0.080 0.000 1.190 118 A CA 2.369 54.472 52.037 0.111 0.000 0.617 118 A CB -1.112 17.965 19.000 0.129 0.000 0.827 118 A HN 0.225 nan 8.150 nan 0.000 0.443 119 T N 0.414 115.003 114.554 0.059 0.000 2.653 119 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 119 T C 2.129 176.811 174.700 -0.030 0.000 1.035 119 T CA 2.089 64.189 62.100 -0.001 0.000 1.154 119 T CB -0.485 68.315 68.868 -0.114 0.000 0.862 119 T HN 0.625 nan 8.240 nan 0.000 0.441 120 A N 0.864 123.632 122.820 -0.086 0.000 1.968 120 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 120 A C 2.582 179.807 177.584 -0.598 0.000 1.169 120 A CA 1.561 53.453 52.037 -0.243 0.000 0.638 120 A CB -0.865 18.083 19.000 -0.086 0.000 0.812 120 A HN 0.507 nan 8.150 nan 0.000 0.446 121 A N 0.221 122.721 122.820 -0.534 0.000 1.858 121 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 121 A C 2.111 179.568 177.584 -0.212 0.000 1.190 121 A CA 1.472 53.205 52.037 -0.506 0.000 0.617 121 A CB -0.738 18.197 19.000 -0.108 0.000 0.827 121 A HN 0.451 nan 8.150 nan 0.000 0.443 122 L N -1.024 120.176 121.223 -0.039 0.000 1.997 122 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 122 L C 2.573 179.509 176.870 0.111 0.000 1.074 122 L CA 1.620 56.492 54.840 0.053 0.000 0.763 122 L CB -0.715 41.441 42.059 0.160 0.000 0.890 122 L HN 0.472 nan 8.230 nan 0.000 0.434 123 L N -0.058 121.317 121.223 0.254 0.000 2.042 123 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 123 L C 2.640 179.516 176.870 0.010 0.000 1.076 123 L CA 2.046 57.041 54.840 0.259 0.000 0.749 123 L CB -0.830 41.240 42.059 0.018 0.000 0.893 123 L HN 0.194 nan 8.230 nan 0.000 0.432 124 A N -0.790 121.936 122.820 -0.158 0.000 1.865 124 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 124 A C 2.336 179.876 177.584 -0.074 0.000 1.191 124 A CA 2.045 53.976 52.037 -0.177 0.000 0.623 124 A CB -0.867 17.969 19.000 -0.272 0.000 0.826 124 A HN 0.630 nan 8.150 nan 0.000 0.444 125 E N -1.335 118.842 120.200 -0.039 0.000 2.023 125 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 125 E C 1.857 178.471 176.600 0.024 0.000 1.003 125 E CA 1.458 57.853 56.400 -0.007 0.000 0.809 125 E CB -0.337 29.360 29.700 -0.004 0.000 0.755 125 E HN 0.530 nan 8.360 nan 0.000 0.449 126 F N 1.883 121.776 119.950 -0.094 0.000 2.085 126 F HA -0.245 4.281 4.527 -0.000 0.000 0.299 126 F C 2.109 177.870 175.800 -0.065 0.000 1.096 126 F CA 2.340 60.289 58.000 -0.084 0.000 1.227 126 F CB -0.196 38.762 39.000 -0.070 0.000 0.983 126 F HN 0.200 nan 8.300 nan 0.000 0.482 127 I N -2.455 118.160 120.570 0.075 0.000 3.875 127 I HA 0.249 4.419 4.170 -0.000 0.000 0.329 127 I C 0.031 176.096 176.117 -0.087 0.000 1.295 127 I CA -0.272 60.995 61.300 -0.055 0.000 1.129 127 I CB -0.546 37.362 38.000 -0.154 0.000 1.008 127 I HN -0.068 nan 8.210 nan 0.000 0.413 128 K N 1.840 122.196 120.400 -0.073 0.000 4.387 128 K HA -0.129 4.191 4.320 -0.000 0.000 0.290 128 K C 0.026 176.605 176.600 -0.035 0.000 0.936 128 K CA 0.856 57.113 56.287 -0.050 0.000 0.890 128 K CB -1.430 31.042 32.500 -0.047 0.000 1.617 128 K HN 0.655 nan 8.250 nan 0.000 0.437 129 A N 1.155 123.952 122.820 -0.039 0.000 2.340 129 A HA 0.283 4.603 4.320 -0.000 0.000 0.268 129 A C 0.976 178.582 177.584 0.037 0.000 1.100 129 A CA -0.401 51.625 52.037 -0.017 0.000 0.803 129 A CB 0.449 19.426 19.000 -0.039 0.000 1.043 129 A HN 0.417 nan 8.150 nan 0.000 0.488 130 D N -0.212 120.225 120.400 0.062 0.000 2.149 130 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 130 D C 0.177 176.545 176.300 0.112 0.000 0.972 130 D CA 1.626 55.673 54.000 0.078 0.000 0.835 130 D CB 0.350 41.197 40.800 0.078 0.000 0.966 130 D HN 0.271 nan 8.370 nan 0.000 0.476 131 V N 0.550 120.550 119.914 0.143 0.000 2.752 131 V HA 0.277 4.397 4.120 -0.000 0.000 0.302 131 V C -1.983 174.280 176.094 0.281 0.000 1.133 131 V CA -0.957 61.467 62.300 0.207 0.000 0.919 131 V CB 2.100 34.040 31.823 0.194 0.000 1.026 131 V HN -0.106 nan 8.190 nan 0.000 0.429 132 F N 8.197 128.220 119.950 0.121 0.000 2.334 132 F HA 0.634 5.161 4.527 -0.000 0.000 0.367 132 F C -0.261 175.632 175.800 0.156 0.000 1.115 132 F CA -1.607 56.459 58.000 0.109 0.000 1.116 132 F CB 0.717 39.766 39.000 0.081 0.000 1.230 132 F HN 0.406 nan 8.300 nan 0.000 0.484 133 I N 5.760 126.418 120.570 0.148 0.000 2.291 133 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 133 I C -0.102 175.898 176.117 -0.195 0.000 1.050 133 I CA -0.548 60.725 61.300 -0.046 0.000 1.245 133 I CB 0.671 38.669 38.000 -0.003 0.000 1.405 133 I HN 0.442 nan 8.210 nan 0.000 0.478 134 N N 6.095 124.558 118.700 -0.396 0.000 2.767 134 N HA 0.311 5.051 4.740 -0.000 0.000 0.238 134 N C -0.226 175.233 175.510 -0.085 0.000 1.083 134 N CA -0.309 52.548 53.050 -0.322 0.000 0.964 134 N CB 0.874 39.059 38.487 -0.503 0.000 1.252 134 N HN 0.654 nan 8.380 nan 0.000 0.512 135 A N 2.707 125.521 122.820 -0.010 0.000 2.544 135 A HA 0.311 4.631 4.320 -0.000 0.000 0.301 135 A C 0.792 178.398 177.584 0.037 0.000 1.368 135 A CA -0.286 51.774 52.037 0.038 0.000 1.045 135 A CB -0.368 18.681 19.000 0.080 0.000 1.129 135 A HN 0.562 nan 8.150 nan 0.000 0.540 136 T N 0.794 115.373 114.554 0.042 0.000 2.892 136 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 136 T C 1.257 175.993 174.700 0.060 0.000 1.004 136 T CA 0.003 62.130 62.100 0.044 0.000 0.950 136 T CB 0.521 69.415 68.868 0.045 0.000 1.309 136 T HN 0.644 nan 8.240 nan 0.000 0.592 137 N N 0.056 118.787 118.700 0.052 0.000 2.336 137 N HA 0.123 4.863 4.740 -0.000 0.000 0.189 137 N C 0.465 176.006 175.510 0.052 0.000 1.113 137 N CA 0.047 53.128 53.050 0.052 0.000 0.858 137 N CB -0.406 38.103 38.487 0.036 0.000 0.970 137 N HN 0.422 nan 8.380 nan 0.000 0.471 138 V N -3.236 116.718 119.914 0.068 0.000 3.193 138 V HA 0.442 4.562 4.120 -0.000 0.000 0.320 138 V C 0.597 176.783 176.094 0.153 0.000 1.112 138 V CA -0.657 61.698 62.300 0.092 0.000 1.026 138 V CB 1.678 33.554 31.823 0.089 0.000 1.128 138 V HN -0.191 nan 8.190 nan 0.000 0.452 139 D N 0.367 120.917 120.400 0.251 0.000 2.213 139 D HA 0.303 4.942 4.640 -0.000 0.000 0.205 139 D C 0.634 177.039 176.300 0.175 0.000 0.961 139 D CA 1.690 55.825 54.000 0.224 0.000 0.853 139 D CB 0.807 41.765 40.800 0.264 0.000 0.967 139 D HN 1.027 nan 8.370 nan 0.000 0.496 140 G N -1.012 107.923 108.800 0.225 0.000 2.588 140 G HA2 0.368 4.328 3.960 -0.000 0.000 0.281 140 G HA3 0.368 4.328 3.960 -0.000 0.000 0.281 140 G C -1.493 173.440 174.900 0.054 0.000 1.223 140 G CA -0.300 44.817 45.100 0.028 0.000 0.871 140 G HN -0.054 nan 8.290 nan 0.000 0.492 141 V N 0.604 120.495 119.914 -0.038 0.000 2.509 141 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 141 V C -0.750 175.351 176.094 0.012 0.000 1.047 141 V CA -0.237 62.107 62.300 0.073 0.000 0.952 141 V CB 0.829 32.682 31.823 0.049 0.000 0.988 141 V HN 0.531 nan 8.190 nan 0.000 0.469 142 Y N 1.428 121.854 120.300 0.210 0.000 2.587 142 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 142 Y C 1.097 177.182 175.900 0.308 0.000 1.065 142 Y CA -0.172 58.039 58.100 0.185 0.000 1.126 142 Y CB 1.945 40.449 38.460 0.074 0.000 1.279 142 Y HN 0.777 nan 8.280 nan 0.000 0.489 143 S N 1.069 116.961 115.700 0.320 0.000 2.375 143 S HA 0.380 4.850 4.470 -0.000 0.000 0.231 143 S C 0.300 175.039 174.600 0.233 0.000 1.319 143 S CA -0.270 58.088 58.200 0.264 0.000 0.983 143 S CB -0.538 62.672 63.200 0.017 0.000 0.889 143 S HN 0.821 nan 8.310 nan 0.000 0.489 144 A N 0.681 123.594 122.820 0.155 0.000 2.444 144 A HA 0.487 4.807 4.320 -0.000 0.000 0.287 144 A C 0.462 178.096 177.584 0.083 0.000 1.195 144 A CA 0.221 52.324 52.037 0.110 0.000 0.858 144 A CB -1.375 17.674 19.000 0.082 0.000 1.117 144 A HN 0.813 nan 8.150 nan 0.000 0.521 145 D N -0.934 119.513 120.400 0.078 0.000 2.961 145 D HA -0.132 4.507 4.640 -0.000 0.000 0.242 145 D C -2.426 173.912 176.300 0.062 0.000 0.826 145 D CA 1.712 55.746 54.000 0.058 0.000 1.934 145 D CB -2.132 38.693 40.800 0.041 0.000 1.290 145 D HN 0.532 nan 8.370 nan 0.000 0.633 146 P HA 0.718 nan 4.420 nan 0.000 0.307 146 P C -1.028 176.286 177.300 0.023 0.000 1.307 146 P CA -0.207 62.929 63.100 0.061 0.000 0.814 146 P CB 1.253 33.013 31.700 0.100 0.000 1.311 147 K N -1.487 118.920 120.400 0.012 0.000 2.556 147 K HA 0.494 4.814 4.320 -0.000 0.000 0.274 147 K C -1.113 175.476 176.600 -0.018 0.000 0.966 147 K CA -0.402 55.880 56.287 -0.008 0.000 0.865 147 K CB 1.326 33.826 32.500 -0.000 0.000 1.444 147 K HN 0.215 nan 8.250 nan 0.000 0.433 148 S N 3.058 118.739 115.700 -0.031 0.000 2.437 148 S HA 0.177 4.647 4.470 -0.000 0.000 0.304 148 S C -0.736 173.853 174.600 -0.018 0.000 1.167 148 S CA -0.172 58.005 58.200 -0.037 0.000 1.106 148 S CB -0.629 62.543 63.200 -0.046 0.000 1.099 148 S HN 0.555 nan 8.310 nan 0.000 0.524 149 D N 1.020 121.414 120.400 -0.009 0.000 2.759 149 D HA 0.178 4.818 4.640 -0.000 0.000 0.321 149 D C 0.886 177.189 176.300 0.004 0.000 1.267 149 D CA -0.521 53.477 54.000 -0.002 0.000 0.933 149 D CB 0.459 41.259 40.800 0.000 0.000 1.431 149 D HN 0.342 nan 8.370 nan 0.000 0.504 150 T N -2.235 112.321 114.554 0.003 0.000 2.812 150 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 150 T C 1.788 176.490 174.700 0.002 0.000 1.042 150 T CA 1.380 63.483 62.100 0.005 0.000 1.140 150 T CB -0.556 68.313 68.868 0.001 0.000 0.870 150 T HN 0.254 nan 8.240 nan 0.000 0.445 151 S N 1.492 117.192 115.700 -0.001 0.000 2.515 151 S HA 0.451 4.921 4.470 -0.000 0.000 0.231 151 S C 0.999 175.594 174.600 -0.007 0.000 0.987 151 S CA 0.288 58.483 58.200 -0.007 0.000 0.936 151 S CB -0.450 62.747 63.200 -0.004 0.000 0.766 151 S HN 0.846 nan 8.310 nan 0.000 0.528 152 A N 1.526 124.352 122.820 0.010 0.000 2.274 152 A HA 0.658 4.978 4.320 -0.000 0.000 0.309 152 A C -0.197 177.431 177.584 0.073 0.000 1.226 152 A CA -0.465 51.592 52.037 0.033 0.000 0.853 152 A CB 0.570 19.598 19.000 0.047 0.000 1.146 152 A HN 0.180 nan 8.150 nan 0.000 0.518 153 V N 0.918 120.863 119.914 0.052 0.000 3.226 153 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 153 V C -0.216 175.708 176.094 -0.283 0.000 1.336 153 V CA -1.211 61.097 62.300 0.014 0.000 1.066 153 V CB 1.621 33.371 31.823 -0.120 0.000 1.087 153 V HN 1.112 nan 8.190 nan 0.000 0.451 154 K N -0.115 119.913 120.400 -0.620 0.000 2.102 154 K HA 0.497 4.817 4.320 -0.000 0.000 0.244 154 K C -1.542 174.710 176.600 -0.579 0.000 1.021 154 K CA -0.409 55.313 56.287 -0.942 0.000 0.913 154 K CB 0.663 32.576 32.500 -0.979 0.000 1.062 154 K HN 0.628 nan 8.250 nan 0.000 0.485 155 Y N 1.104 121.233 120.300 -0.285 0.000 2.385 155 Y HA 0.102 4.651 4.550 -0.000 0.000 0.341 155 Y C 0.674 176.486 175.900 -0.146 0.000 0.965 155 Y CA -0.490 57.513 58.100 -0.162 0.000 1.180 155 Y CB 1.421 39.808 38.460 -0.122 0.000 1.139 155 Y HN 0.729 nan 8.280 nan 0.000 0.502 156 D N 2.748 123.141 120.400 -0.011 0.000 2.218 156 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 156 D C 0.532 176.816 176.300 -0.027 0.000 0.976 156 D CA 1.306 55.289 54.000 -0.027 0.000 0.853 156 D CB 0.424 41.206 40.800 -0.030 0.000 0.939 156 D HN 0.640 nan 8.370 nan 0.000 0.481 157 R N -0.915 119.581 120.500 -0.006 0.000 2.817 157 R HA 0.757 5.097 4.340 -0.000 0.000 0.268 157 R C -1.143 175.143 176.300 -0.023 0.000 1.027 157 R CA -0.816 55.261 56.100 -0.039 0.000 0.928 157 R CB 1.783 32.054 30.300 -0.048 0.000 1.228 157 R HN -0.159 nan 8.270 nan 0.000 0.469 158 L N 0.330 121.514 121.223 -0.065 0.000 2.622 158 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 158 L C -0.728 176.095 176.870 -0.078 0.000 0.996 158 L CA -1.080 53.711 54.840 -0.083 0.000 0.858 158 L CB 2.890 44.873 42.059 -0.128 0.000 1.449 158 L HN 1.015 nan 8.230 nan 0.000 0.411 159 S N 0.461 116.117 115.700 -0.073 0.000 2.616 159 S HA 0.461 4.930 4.470 -0.000 0.000 0.277 159 S C -2.022 172.541 174.600 -0.062 0.000 1.234 159 S CA -1.175 56.990 58.200 -0.058 0.000 1.028 159 S CB 1.614 64.785 63.200 -0.047 0.000 0.988 159 S HN 0.409 nan 8.310 nan 0.000 0.522 160 P HA -0.222 nan 4.420 nan 0.000 0.218 160 P C 1.321 178.596 177.300 -0.041 0.000 1.165 160 P CA 1.655 64.734 63.100 -0.034 0.000 0.922 160 P CB -0.091 31.598 31.700 -0.018 0.000 0.794 161 Q N -0.481 119.296 119.800 -0.039 0.000 2.096 161 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 161 Q C 2.468 178.434 176.000 -0.057 0.000 0.982 161 Q CA 1.736 57.515 55.803 -0.040 0.000 0.850 161 Q CB -0.877 27.841 28.738 -0.033 0.000 0.901 161 Q HN 0.444 nan 8.270 nan 0.000 0.422 162 Q N -0.273 119.482 119.800 -0.074 0.000 2.030 162 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 162 Q C 2.113 178.031 176.000 -0.137 0.000 0.986 162 Q CA 1.438 57.174 55.803 -0.112 0.000 0.843 162 Q CB -0.387 28.269 28.738 -0.137 0.000 0.904 162 Q HN 0.329 nan 8.270 nan 0.000 0.420 163 L N 0.530 121.677 121.223 -0.127 0.000 2.043 163 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 163 L C 2.137 178.962 176.870 -0.076 0.000 1.075 163 L CA 1.515 56.286 54.840 -0.115 0.000 0.752 163 L CB -0.554 41.456 42.059 -0.081 0.000 0.891 163 L HN 0.007 nan 8.230 nan 0.000 0.432 164 V N -0.018 119.863 119.914 -0.055 0.000 2.231 164 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 164 V C 2.598 178.667 176.094 -0.041 0.000 1.054 164 V CA 2.265 64.543 62.300 -0.037 0.000 1.015 164 V CB -0.804 31.002 31.823 -0.029 0.000 0.638 164 V HN 0.523 nan 8.190 nan 0.000 0.444 165 E N -0.507 119.662 120.200 -0.051 0.000 2.070 165 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 165 E C 2.199 178.769 176.600 -0.050 0.000 1.004 165 E CA 1.892 58.264 56.400 -0.047 0.000 0.805 165 E CB -0.290 29.378 29.700 -0.053 0.000 0.744 165 E HN 0.573 nan 8.360 nan 0.000 0.451 166 I N 0.716 121.237 120.570 -0.082 0.000 2.264 166 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 166 I C 1.660 177.758 176.117 -0.031 0.000 1.111 166 I CA 1.056 62.307 61.300 -0.082 0.000 1.382 166 I CB 0.258 38.156 38.000 -0.170 0.000 1.060 166 I HN -0.026 nan 8.210 nan 0.000 0.418 167 V N -3.008 116.891 119.914 -0.025 0.000 3.099 167 V HA 0.232 4.352 4.120 -0.000 0.000 0.356 167 V C 1.136 177.230 176.094 -0.001 0.000 1.364 167 V CA 0.150 62.449 62.300 -0.001 0.000 1.229 167 V CB 0.025 31.852 31.823 0.008 0.000 1.227 167 V HN 0.199 nan 8.190 nan 0.000 0.493 168 S N 0.328 116.024 115.700 -0.007 0.000 2.526 168 S HA 0.340 4.809 4.470 -0.000 0.000 0.220 168 S C 0.730 175.331 174.600 0.001 0.000 1.017 168 S CA -0.283 57.913 58.200 -0.006 0.000 0.930 168 S CB 0.104 63.296 63.200 -0.013 0.000 0.856 168 S HN 0.490 nan 8.310 nan 0.000 0.497 169 R N 1.577 122.079 120.500 0.003 0.000 2.371 169 R HA 0.555 4.895 4.340 -0.000 0.000 0.312 169 R C -0.278 176.032 176.300 0.018 0.000 0.980 169 R CA 0.037 56.142 56.100 0.010 0.000 0.867 169 R CB 0.957 31.262 30.300 0.008 0.000 1.163 169 R HN 0.439 nan 8.270 nan 0.000 0.492 170 S N -0.055 115.656 115.700 0.020 0.000 5.434 170 S HA 0.241 4.711 4.470 -0.000 0.000 0.173 170 S C -0.083 174.530 174.600 0.022 0.000 1.359 170 S CA -0.083 58.132 58.200 0.024 0.000 0.940 170 S CB 0.187 63.404 63.200 0.029 0.000 1.954 170 S HN 0.395 nan 8.310 nan 0.000 0.585 176 T N 0.262 114.832 114.554 0.028 0.000 2.951 176 T HA -0.066 4.283 4.350 -0.000 0.000 0.268 176 T C 1.671 176.402 174.700 0.050 0.000 1.073 176 T CA 0.704 62.813 62.100 0.014 0.000 1.134 176 T CB -0.058 68.793 68.868 -0.029 0.000 0.884 176 T HN 0.195 nan 8.240 nan 0.000 0.479 177 N N 2.208 120.955 118.700 0.078 0.000 2.626 177 N HA 0.019 4.758 4.740 -0.000 0.000 0.226 177 N C 1.457 177.005 175.510 0.063 0.000 1.376 177 N CA -0.190 52.912 53.050 0.087 0.000 0.894 177 N CB -0.441 38.100 38.487 0.090 0.000 1.218 177 N HN 0.404 nan 8.380 nan 0.000 0.492 178 V N -2.704 117.241 119.914 0.052 0.000 2.913 178 V HA -0.059 4.061 4.120 -0.000 0.000 0.260 178 V C 1.011 177.136 176.094 0.052 0.000 1.098 178 V CA 0.689 63.016 62.300 0.046 0.000 1.121 178 V CB -1.147 30.696 31.823 0.035 0.000 0.714 178 V HN 0.066 nan 8.190 nan 0.000 0.487 179 V N -2.328 117.621 119.914 0.058 0.000 3.096 179 V HA 0.575 4.695 4.120 -0.000 0.000 0.319 179 V C 0.462 176.594 176.094 0.064 0.000 1.103 179 V CA -1.465 60.871 62.300 0.061 0.000 1.016 179 V CB 2.059 33.917 31.823 0.058 0.000 1.090 179 V HN 0.158 nan 8.190 nan 0.000 0.449 180 I N 1.112 121.715 120.570 0.055 0.000 3.205 180 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 180 I C 0.722 176.878 176.117 0.065 0.000 1.266 180 I CA 0.724 62.060 61.300 0.061 0.000 1.378 180 I CB 0.382 38.411 38.000 0.049 0.000 1.347 180 I HN 0.985 nan 8.210 nan 0.000 0.603 181 D N 3.251 123.699 120.400 0.081 0.000 2.362 181 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 181 D C 0.675 177.003 176.300 0.046 0.000 1.132 181 D CA -0.219 53.826 54.000 0.074 0.000 0.907 181 D CB 1.104 41.963 40.800 0.098 0.000 1.195 181 D HN 0.416 nan 8.370 nan 0.000 0.429 182 L N 3.326 124.562 121.223 0.022 0.000 2.017 182 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 182 L C 1.850 178.708 176.870 -0.019 0.000 1.073 182 L CA 1.664 56.503 54.840 -0.003 0.000 0.745 182 L CB -0.521 41.529 42.059 -0.016 0.000 0.894 182 L HN 0.625 nan 8.230 nan 0.000 0.432 183 L N -0.476 120.713 121.223 -0.055 0.000 2.141 183 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 183 L C 2.730 179.601 176.870 0.001 0.000 1.094 183 L CA 0.938 55.740 54.840 -0.064 0.000 0.763 183 L CB -1.161 40.805 42.059 -0.155 0.000 0.908 183 L HN 0.404 nan 8.230 nan 0.000 0.437 184 A N 0.585 123.430 122.820 0.041 0.000 1.865 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 184 A C 2.597 180.240 177.584 0.098 0.000 1.191 184 A CA 2.003 54.099 52.037 0.099 0.000 0.623 184 A CB -0.779 18.312 19.000 0.152 0.000 0.826 184 A HN 0.389 nan 8.150 nan 0.000 0.444 185 A N -0.303 122.558 122.820 0.067 0.000 1.858 185 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 185 A C 2.101 179.702 177.584 0.028 0.000 1.190 185 A CA 2.021 54.086 52.037 0.046 0.000 0.617 185 A CB -0.541 18.471 19.000 0.019 0.000 0.827 185 A HN 0.542 nan 8.150 nan 0.000 0.443 186 K N -0.387 120.019 120.400 0.010 0.000 2.044 186 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 186 K C 1.762 178.366 176.600 0.007 0.000 1.049 186 K CA 1.899 58.185 56.287 -0.001 0.000 0.927 186 K CB -0.479 32.011 32.500 -0.016 0.000 0.713 186 K HN 0.556 nan 8.250 nan 0.000 0.443 187 I N 0.838 121.418 120.570 0.015 0.000 2.208 187 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 187 I C 2.124 178.260 176.117 0.031 0.000 1.097 187 I CA 1.300 62.610 61.300 0.017 0.000 1.363 187 I CB -0.314 37.698 38.000 0.020 0.000 1.051 187 I HN 0.136 nan 8.210 nan 0.000 0.413 188 I N 0.338 120.946 120.570 0.063 0.000 2.286 188 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 188 I C 2.605 178.749 176.117 0.046 0.000 1.115 188 I CA 1.420 62.771 61.300 0.086 0.000 1.392 188 I CB -0.457 37.620 38.000 0.130 0.000 1.065 188 I HN 0.310 nan 8.210 nan 0.000 0.418 189 E N 1.354 121.569 120.200 0.025 0.000 2.047 189 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 189 E C 2.423 179.025 176.600 0.004 0.000 0.987 189 E CA 1.064 57.469 56.400 0.008 0.000 0.799 189 E CB 0.069 29.768 29.700 -0.002 0.000 0.752 189 E HN 0.368 nan 8.360 nan 0.000 0.449 190 R N 0.187 120.688 120.500 0.002 0.000 2.083 190 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 190 R C 2.742 179.041 176.300 -0.002 0.000 1.137 190 R CA 1.742 57.840 56.100 -0.004 0.000 0.951 190 R CB -0.347 29.948 30.300 -0.008 0.000 0.851 190 R HN 0.236 nan 8.270 nan 0.000 0.434 191 S N 0.486 116.190 115.700 0.006 0.000 2.453 191 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 191 S C 0.643 175.250 174.600 0.012 0.000 1.005 191 S CA 0.650 58.853 58.200 0.006 0.000 0.949 191 S CB -0.020 63.185 63.200 0.009 0.000 0.774 191 S HN 0.269 nan 8.310 nan 0.000 0.510 192 K N 0.480 120.891 120.400 0.017 0.000 3.016 192 K HA -0.149 4.171 4.320 -0.000 0.000 0.262 192 K C -0.699 175.918 176.600 0.029 0.000 1.043 192 K CA 0.822 57.120 56.287 0.017 0.000 0.761 192 K CB -2.066 30.438 32.500 0.007 0.000 1.230 192 K HN 0.572 nan 8.250 nan 0.000 0.485 193 I N 1.495 122.095 120.570 0.050 0.000 2.342 193 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 193 I C 0.921 177.096 176.117 0.097 0.000 1.010 193 I CA -0.677 60.669 61.300 0.075 0.000 1.308 193 I CB 1.110 39.163 38.000 0.088 0.000 1.400 193 I HN 0.041 nan 8.210 nan 0.000 0.488 194 K N 5.513 125.965 120.400 0.087 0.000 2.402 194 K HA 0.057 4.377 4.320 -0.000 0.000 0.279 194 K C -0.509 176.162 176.600 0.118 0.000 1.082 194 K CA 0.430 56.758 56.287 0.067 0.000 1.080 194 K CB 0.233 32.780 32.500 0.078 0.000 0.899 194 K HN 0.596 nan 8.250 nan 0.000 0.469 195 T N 3.675 118.245 114.554 0.026 0.000 2.925 195 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 195 T C -1.110 173.497 174.700 -0.155 0.000 1.021 195 T CA -0.404 61.707 62.100 0.018 0.000 1.042 195 T CB 0.587 69.466 68.868 0.018 0.000 1.037 195 T HN 0.325 nan 8.240 nan 0.000 0.481 196 Y N 0.229 120.437 120.300 -0.152 0.000 2.446 196 Y HA 0.594 5.145 4.550 0.001 0.000 0.345 196 Y C -0.375 175.412 175.900 -0.188 0.000 0.984 196 Y CA -0.968 57.056 58.100 -0.126 0.000 1.058 196 Y CB 1.848 40.258 38.460 -0.084 0.000 1.220 196 Y HN 0.277 nan 8.280 nan 0.000 0.455 197 V N 5.682 125.604 119.914 0.014 0.000 2.376 197 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 197 V C -0.510 175.614 176.094 0.051 0.000 1.015 197 V CA -0.556 61.738 62.300 -0.010 0.000 0.834 197 V CB 0.791 32.599 31.823 -0.024 0.000 1.001 197 V HN 0.625 nan 8.190 nan 0.000 0.428 198 I N 2.109 122.713 120.570 0.056 0.000 3.074 198 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 198 I C -0.771 175.393 176.117 0.079 0.000 1.153 198 I CA -1.328 60.019 61.300 0.079 0.000 0.993 198 I CB 2.336 40.386 38.000 0.083 0.000 1.237 198 I HN 0.436 nan 8.210 nan 0.000 0.443 199 L N 3.337 124.611 121.223 0.086 0.000 2.530 199 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 199 L C 0.929 177.853 176.870 0.091 0.000 1.141 199 L CA 0.310 55.201 54.840 0.086 0.000 0.905 199 L CB 0.465 42.572 42.059 0.080 0.000 1.202 199 L HN 0.899 nan 8.230 nan 0.000 0.473 200 G N 3.669 112.541 108.800 0.120 0.000 2.734 200 G HA2 0.196 4.156 3.960 -0.000 0.000 0.287 200 G HA3 0.196 4.156 3.960 -0.000 0.000 0.287 200 G C 0.027 175.082 174.900 0.258 0.000 0.728 200 G CA 0.177 45.395 45.100 0.195 0.000 1.999 200 G HN 0.610 nan 8.290 nan 0.000 0.535 201 T N 2.073 116.691 114.554 0.107 0.000 2.893 201 T HA 0.548 4.897 4.350 -0.000 0.000 0.293 201 T C -1.374 173.237 174.700 -0.147 0.000 1.027 201 T CA -1.784 60.274 62.100 -0.070 0.000 0.988 201 T CB 2.204 71.034 68.868 -0.064 0.000 1.043 201 T HN 0.016 nan 8.240 nan 0.000 0.461 202 P HA -0.220 nan 4.420 nan 0.000 0.222 202 P C 1.242 178.465 177.300 -0.129 0.000 1.155 202 P CA 1.418 64.358 63.100 -0.267 0.000 0.890 202 P CB 0.192 31.685 31.700 -0.344 0.000 0.790 203 E N -1.012 119.120 120.200 -0.113 0.000 2.031 203 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 203 E C 1.719 178.288 176.600 -0.052 0.000 0.994 203 E CA 1.363 57.721 56.400 -0.069 0.000 0.800 203 E CB -0.348 29.318 29.700 -0.056 0.000 0.752 203 E HN 0.146 nan 8.360 nan 0.000 0.447 204 N N 0.591 119.267 118.700 -0.040 0.000 2.166 204 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 204 N C 1.911 177.389 175.510 -0.053 0.000 1.019 204 N CA 0.931 53.964 53.050 -0.028 0.000 0.856 204 N CB -0.215 38.275 38.487 0.004 0.000 0.993 204 N HN 0.243 nan 8.380 nan 0.000 0.426 205 I N -0.029 120.519 120.570 -0.036 0.000 2.142 205 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 205 I C 2.206 178.277 176.117 -0.076 0.000 1.078 205 I CA 0.967 62.243 61.300 -0.040 0.000 1.343 205 I CB -0.160 37.859 38.000 0.031 0.000 1.046 205 I HN 0.111 nan 8.210 nan 0.000 0.405 206 M N 1.068 120.633 119.600 -0.058 0.000 2.082 206 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 206 M C 2.116 178.371 176.300 -0.075 0.000 1.069 206 M CA 1.948 57.214 55.300 -0.057 0.000 1.102 206 M CB -0.408 32.164 32.600 -0.045 0.000 1.336 206 M HN -0.028 nan 8.290 nan 0.000 0.404 207 K N -0.595 119.758 120.400 -0.079 0.000 2.032 207 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 207 K C 2.017 178.519 176.600 -0.163 0.000 1.048 207 K CA 1.591 57.829 56.287 -0.081 0.000 0.927 207 K CB -0.561 31.910 32.500 -0.049 0.000 0.712 207 K HN 0.470 nan 8.250 nan 0.000 0.441 208 A N 1.125 123.765 122.820 -0.301 0.000 1.908 208 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 208 A C 2.406 179.640 177.584 -0.582 0.000 1.181 208 A CA 1.574 53.147 52.037 -0.774 0.000 0.627 208 A CB -0.783 17.679 19.000 -0.897 0.000 0.818 208 A HN 0.088 nan 8.150 nan 0.000 0.445 209 V N -0.015 119.731 119.914 -0.279 0.000 2.287 209 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 209 V C 2.119 178.166 176.094 -0.078 0.000 1.053 209 V CA 2.421 64.642 62.300 -0.131 0.000 1.027 209 V CB -0.622 31.163 31.823 -0.062 0.000 0.646 209 V HN 0.555 nan 8.190 nan 0.000 0.447 210 K N 0.258 120.615 120.400 -0.072 0.000 2.569 210 K HA 0.232 4.552 4.320 -0.000 0.000 0.193 210 K C 1.073 177.673 176.600 -0.000 0.000 1.026 210 K CA 0.600 56.872 56.287 -0.026 0.000 1.093 210 K CB -0.378 32.109 32.500 -0.021 0.000 0.849 210 K HN 0.582 nan 8.250 nan 0.000 0.509 211 G N 1.816 110.615 108.800 -0.001 0.000 2.314 211 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 211 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 211 G C -0.524 174.463 174.900 0.144 0.000 1.059 211 G CA 0.258 45.427 45.100 0.115 0.000 0.982 211 G HN 0.432 nan 8.290 nan 0.000 0.505 212 E N -0.679 119.598 120.200 0.128 0.000 2.390 212 E HA 0.720 5.070 4.350 -0.000 0.000 0.249 212 E C 0.507 177.217 176.600 0.185 0.000 0.981 212 E CA -0.679 55.790 56.400 0.115 0.000 0.860 212 E CB 1.031 30.761 29.700 0.051 0.000 1.278 212 E HN 0.652 nan 8.360 nan 0.000 0.416 213 A N 1.224 124.112 122.820 0.113 0.000 2.544 213 A HA 0.389 4.709 4.320 -0.000 0.000 0.301 213 A C -0.195 177.454 177.584 0.109 0.000 1.368 213 A CA -0.298 51.800 52.037 0.102 0.000 1.045 213 A CB -1.066 17.965 19.000 0.051 0.000 1.129 213 A HN 0.300 nan 8.150 nan 0.000 0.540 214 V N 0.624 120.647 119.914 0.181 0.000 2.962 214 V HA 0.904 5.024 4.120 -0.000 0.000 0.313 214 V C 1.089 177.275 176.094 0.154 0.000 1.099 214 V CA -0.317 62.071 62.300 0.146 0.000 0.971 214 V CB 0.574 32.468 31.823 0.118 0.000 1.028 214 V HN 1.842 nan 8.190 nan 0.000 0.430 215 G N 3.095 111.949 108.800 0.091 0.000 2.700 215 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.350 215 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.350 215 G C 0.337 175.238 174.900 0.002 0.000 1.250 215 G CA 0.988 46.119 45.100 0.052 0.000 0.978 215 G HN 1.402 nan 8.290 nan 0.000 0.551 216 T N 0.835 115.382 114.554 -0.012 0.000 2.815 216 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 216 T C 0.041 174.650 174.700 -0.152 0.000 1.000 216 T CA -0.311 61.751 62.100 -0.063 0.000 0.958 216 T CB 1.805 70.643 68.868 -0.049 0.000 0.944 216 T HN 0.659 nan 8.240 nan 0.000 0.442 217 V N 5.247 125.024 119.914 -0.229 0.000 2.546 217 V HA 0.511 4.631 4.120 -0.000 0.000 0.284 217 V C 0.100 176.028 176.094 -0.277 0.000 1.050 217 V CA -0.676 61.352 62.300 -0.452 0.000 0.981 217 V CB 0.953 32.492 31.823 -0.474 0.000 0.990 217 V HN 0.762 nan 8.190 nan 0.000 0.474 218 I N 3.632 124.034 120.570 -0.280 0.000 2.478 218 I HA 0.819 4.989 4.170 -0.000 0.000 0.287 218 I C 0.017 176.062 176.117 -0.119 0.000 1.042 218 I CA -0.343 60.865 61.300 -0.154 0.000 1.067 218 I CB 1.681 39.616 38.000 -0.108 0.000 1.233 218 I HN 0.787 nan 8.210 nan 0.000 0.431 219 A N 0.000 122.770 122.820 -0.084 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486