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 3elp_1_C DATA FIRST_RESID 9 DATA SEQUENCE QGFLPHFQHF ATQAIHVGQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGNPTR NCLEKAVAAL DGAKYCLAFA SGLAATVTIT HLLKAGDQII DATA SEQUENCE CMDDVYGGTN RYFRQVASEF GLKISFVDCS KIKLLEAAIT PETKLVWIET DATA SEQUENCE PTNPTQKVID IEGCAHIVHK HGDIILVVDN TFMSPYFQRP LALGADISMY DATA SEQUENCE SATKYMNGHS DVVMGLVSVN CESLHNRLRF LQNSLGAVPS PIDCYLCNRG DATA SEQUENCE LKTLHVRMEK HFKNGMAVAQ FLESNPWVEK VIYPGLPSHP QHELVKRQCT DATA SEQUENCE GCTGMVTFYI KGTLQHAEIF LKNLKLFTLA ESLGGFESLA ELPAIMXXXX DATA SEQUENCE XXXXXXXXLG ISDTLIRLSV GLEDEEDLLE DLDQALKAAH P 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.056 176.000 0.094 0.000 1.003 9 Q CA 0.000 55.957 55.803 0.257 0.000 1.022 9 Q CB 0.000 28.941 28.738 0.338 0.000 1.108 10 G N 1.992 110.786 108.800 -0.011 0.000 5.364 10 G HA2 0.307 4.248 3.960 -0.032 0.000 0.220 10 G HA3 0.307 4.248 3.960 -0.032 0.000 0.220 10 G C -0.824 173.966 174.900 -0.184 0.000 0.838 10 G CA -0.218 44.816 45.100 -0.109 0.000 0.727 10 G HN 0.350 nan 8.290 nan 0.000 0.303 11 F N 0.799 120.677 119.950 -0.120 0.000 2.399 11 F HA 0.540 5.049 4.527 -0.031 0.000 0.313 11 F C 1.338 177.018 175.800 -0.200 0.000 1.202 11 F CA -0.742 57.149 58.000 -0.182 0.000 1.192 11 F CB 0.606 39.471 39.000 -0.226 0.000 1.256 11 F HN -0.153 nan 8.300 nan 0.000 0.558 12 L N 3.027 124.249 121.223 -0.002 0.000 2.499 12 L HA 0.115 4.436 4.340 -0.032 0.000 0.281 12 L C -1.934 174.819 176.870 -0.195 0.000 1.234 12 L CA -1.728 53.059 54.840 -0.087 0.000 0.839 12 L CB -0.425 41.584 42.059 -0.084 0.000 1.104 12 L HN 0.321 nan 8.230 nan 0.000 0.500 13 P HA 0.031 nan 4.420 nan 0.000 0.272 13 P C -0.772 176.320 177.300 -0.346 0.000 1.230 13 P CA -0.223 62.748 63.100 -0.215 0.000 0.788 13 P CB 0.326 31.970 31.700 -0.093 0.000 0.949 14 H N 0.331 119.232 119.070 -0.282 0.000 2.928 14 H HA 0.065 4.602 4.556 -0.032 0.000 0.338 14 H C 0.239 175.375 175.328 -0.320 0.000 1.047 14 H CA -0.221 55.544 56.048 -0.471 0.000 1.435 14 H CB -0.241 29.324 29.762 -0.329 0.000 1.428 14 H HN 0.243 nan 8.280 nan 0.000 0.590 15 F N 1.865 121.783 119.950 -0.053 0.000 2.612 15 F HA -0.079 4.428 4.527 -0.033 0.000 0.389 15 F C 1.111 176.913 175.800 0.003 0.000 1.055 15 F CA 0.134 58.119 58.000 -0.026 0.000 1.232 15 F CB -0.125 38.881 39.000 0.010 0.000 1.044 15 F HN 0.477 nan 8.300 nan 0.000 0.560 16 Q N 2.746 122.601 119.800 0.092 0.000 2.337 16 Q HA 0.041 4.362 4.340 -0.032 0.000 0.270 16 Q C 0.349 176.219 176.000 -0.217 0.000 1.002 16 Q CA 0.457 56.125 55.803 -0.224 0.000 0.888 16 Q CB 0.118 28.523 28.738 -0.555 0.000 1.222 16 Q HN 0.848 nan 8.270 nan 0.000 0.400 17 H N -0.403 118.765 119.070 0.163 0.000 3.906 17 H HA -0.303 4.233 4.556 -0.033 0.000 0.179 17 H C 0.627 176.041 175.328 0.144 0.000 0.941 17 H CA 0.738 56.860 56.048 0.124 0.000 1.232 17 H CB -1.576 28.225 29.762 0.065 0.000 1.037 17 H HN 0.723 nan 8.280 nan 0.000 0.362 18 F N 1.699 121.738 119.950 0.147 0.000 2.024 18 F HA -0.344 4.163 4.527 -0.034 0.000 0.296 18 F C 2.644 178.462 175.800 0.030 0.000 1.137 18 F CA 2.624 60.693 58.000 0.114 0.000 1.200 18 F CB -0.625 38.487 39.000 0.187 0.000 0.954 18 F HN 0.286 nan 8.300 nan 0.000 0.497 19 A N -0.831 122.173 122.820 0.308 0.000 1.917 19 A HA -0.245 4.056 4.320 -0.032 0.000 0.219 19 A C 2.141 179.690 177.584 -0.058 0.000 1.182 19 A CA 2.557 54.558 52.037 -0.060 0.000 0.633 19 A CB -1.510 17.503 19.000 0.022 0.000 0.819 19 A HN 0.526 nan 8.150 nan 0.000 0.448 20 T N 0.169 114.774 114.554 0.084 0.000 2.746 20 T HA -0.178 4.152 4.350 -0.032 0.000 0.267 20 T C 2.048 176.805 174.700 0.096 0.000 1.039 20 T CA 1.784 63.972 62.100 0.148 0.000 1.142 20 T CB -0.288 68.670 68.868 0.150 0.000 0.866 20 T HN 0.688 nan 8.240 nan 0.000 0.444 21 Q N 0.792 120.590 119.800 -0.004 0.000 2.079 21 Q HA 0.076 4.397 4.340 -0.032 0.000 0.200 21 Q C 2.770 178.676 176.000 -0.157 0.000 0.974 21 Q CA 1.247 57.006 55.803 -0.075 0.000 0.840 21 Q CB -0.341 28.323 28.738 -0.125 0.000 0.898 21 Q HN 0.536 nan 8.270 nan 0.000 0.430 22 A N 1.009 123.667 122.820 -0.271 0.000 1.940 22 A HA -0.164 4.136 4.320 -0.032 0.000 0.219 22 A C 2.017 179.476 177.584 -0.209 0.000 1.176 22 A CA 1.241 53.100 52.037 -0.297 0.000 0.631 22 A CB -0.486 18.287 19.000 -0.379 0.000 0.814 22 A HN 0.311 nan 8.150 nan 0.000 0.446 23 I N -2.192 118.255 120.570 -0.205 0.000 2.703 23 I HA -0.062 4.088 4.170 -0.032 0.000 0.259 23 I C 2.122 178.018 176.117 -0.368 0.000 1.151 23 I CA 0.752 61.883 61.300 -0.281 0.000 1.470 23 I CB -0.207 37.592 38.000 -0.335 0.000 1.112 23 I HN 0.380 nan 8.210 nan 0.000 0.437 24 H N -0.295 118.733 119.070 -0.071 0.000 2.604 24 H HA 0.260 4.797 4.556 -0.031 0.000 0.273 24 H C 0.642 175.936 175.328 -0.058 0.000 0.971 24 H CA 0.236 56.252 56.048 -0.053 0.000 1.249 24 H CB 0.496 30.230 29.762 -0.045 0.000 1.449 24 H HN -0.021 nan 8.280 nan 0.000 0.512 25 V N 1.996 121.923 119.914 0.021 0.000 2.425 25 V HA 0.151 4.252 4.120 -0.032 0.000 0.276 25 V C 1.367 177.447 176.094 -0.023 0.000 1.017 25 V CA 1.302 63.592 62.300 -0.016 0.000 1.062 25 V CB 0.205 31.994 31.823 -0.057 0.000 0.997 25 V HN 0.818 nan 8.190 nan 0.000 0.476 26 G N 3.545 112.341 108.800 -0.007 0.000 2.213 26 G HA2 -0.179 3.761 3.960 -0.032 0.000 0.236 26 G HA3 -0.179 3.761 3.960 -0.032 0.000 0.236 26 G C 0.256 175.161 174.900 0.008 0.000 0.991 26 G CA -0.092 45.006 45.100 -0.004 0.000 0.629 26 G HN 0.573 nan 8.290 nan 0.000 0.517 65 N N 0.060 118.751 118.700 -0.016 0.000 6.033 65 N HA -0.118 4.602 4.740 -0.032 0.000 0.394 65 N C -2.021 173.487 175.510 -0.003 0.000 1.156 65 N CA 0.657 53.702 53.050 -0.008 0.000 2.206 65 N CB -0.877 37.604 38.487 -0.010 0.000 0.665 65 N HN 0.231 nan 8.380 nan 0.000 0.591 66 P HA -0.319 nan 4.420 nan 0.000 0.222 66 P C 1.033 178.342 177.300 0.016 0.000 0.821 66 P CA 3.270 66.374 63.100 0.007 0.000 1.062 66 P CB -0.341 31.362 31.700 0.004 0.000 0.720 67 T N -1.135 113.433 114.554 0.023 0.000 2.653 67 T HA -0.297 4.034 4.350 -0.032 0.000 0.267 67 T C 1.833 176.554 174.700 0.036 0.000 1.037 67 T CA 2.139 64.268 62.100 0.048 0.000 1.159 67 T CB -0.646 68.258 68.868 0.060 0.000 0.859 67 T HN 0.215 nan 8.240 nan 0.000 0.449 68 R N 0.623 121.131 120.500 0.014 0.000 2.073 68 R HA -0.047 4.274 4.340 -0.032 0.000 0.229 68 R C 2.289 178.589 176.300 -0.001 0.000 1.120 68 R CA 1.498 57.597 56.100 -0.002 0.000 0.967 68 R CB -0.185 30.100 30.300 -0.025 0.000 0.862 68 R HN 0.380 nan 8.270 nan 0.000 0.436 69 N N -0.337 118.366 118.700 0.004 0.000 2.166 69 N HA -0.162 4.559 4.740 -0.032 0.000 0.186 69 N C 1.620 177.135 175.510 0.010 0.000 1.019 69 N CA 1.512 54.568 53.050 0.011 0.000 0.856 69 N CB -0.258 38.238 38.487 0.015 0.000 0.993 69 N HN 0.217 nan 8.380 nan 0.000 0.426 70 C N -0.376 118.931 119.300 0.011 0.000 2.450 70 C HA 0.131 4.571 4.460 -0.032 0.000 0.279 70 C C 2.545 177.532 174.990 -0.004 0.000 1.335 70 C CA -0.206 58.816 59.018 0.006 0.000 1.749 70 C CB -1.057 26.693 27.740 0.017 0.000 1.963 70 C HN 0.442 nan 8.230 nan 0.000 0.501 71 L N 1.594 122.818 121.223 0.001 0.000 2.046 71 L HA -0.112 4.209 4.340 -0.032 0.000 0.208 71 L C 2.383 179.249 176.870 -0.007 0.000 1.077 71 L CA 1.965 56.801 54.840 -0.007 0.000 0.747 71 L CB -0.802 41.258 42.059 0.001 0.000 0.896 71 L HN 0.365 nan 8.230 nan 0.000 0.432 72 E N -0.632 119.568 120.200 0.001 0.000 2.106 72 E HA -0.219 4.112 4.350 -0.032 0.000 0.192 72 E C 2.128 178.725 176.600 -0.006 0.000 0.984 72 E CA 1.084 57.489 56.400 0.009 0.000 0.806 72 E CB -0.099 29.614 29.700 0.021 0.000 0.750 72 E HN 0.497 nan 8.360 nan 0.000 0.458 73 K N 0.629 121.020 120.400 -0.015 0.000 2.026 73 K HA -0.113 4.187 4.320 -0.032 0.000 0.208 73 K C 2.262 178.826 176.600 -0.059 0.000 1.048 73 K CA 1.008 57.273 56.287 -0.037 0.000 0.929 73 K CB -0.155 32.326 32.500 -0.031 0.000 0.713 73 K HN 0.037 nan 8.250 nan 0.000 0.439 74 A N 1.141 123.926 122.820 -0.059 0.000 1.841 74 A HA -0.158 4.143 4.320 -0.032 0.000 0.216 74 A C 2.370 179.888 177.584 -0.110 0.000 1.199 74 A CA 1.805 53.787 52.037 -0.091 0.000 0.621 74 A CB -0.917 18.032 19.000 -0.086 0.000 0.835 74 A HN 0.086 nan 8.150 nan 0.000 0.445 75 V N 0.028 119.901 119.914 -0.067 0.000 2.490 75 V HA -0.253 3.848 4.120 -0.032 0.000 0.250 75 V C 3.022 179.081 176.094 -0.057 0.000 1.061 75 V CA 1.872 64.142 62.300 -0.050 0.000 1.064 75 V CB -1.363 30.475 31.823 0.024 0.000 0.670 75 V HN 0.647 nan 8.190 nan 0.000 0.461 76 A N 0.190 122.978 122.820 -0.053 0.000 1.908 76 A HA -0.178 4.123 4.320 -0.032 0.000 0.218 76 A C 2.451 179.974 177.584 -0.103 0.000 1.181 76 A CA 2.292 54.288 52.037 -0.068 0.000 0.627 76 A CB -0.800 18.148 19.000 -0.086 0.000 0.818 76 A HN 0.582 nan 8.150 nan 0.000 0.445 77 A N -0.278 122.471 122.820 -0.118 0.000 1.898 77 A HA -0.019 4.281 4.320 -0.032 0.000 0.216 77 A C 2.125 179.617 177.584 -0.154 0.000 1.181 77 A CA 1.437 53.397 52.037 -0.129 0.000 0.620 77 A CB -0.614 18.309 19.000 -0.129 0.000 0.819 77 A HN 0.473 nan 8.150 nan 0.000 0.442 78 L N -0.469 120.622 121.223 -0.221 0.000 2.191 78 L HA -0.156 4.165 4.340 -0.032 0.000 0.212 78 L C 1.149 177.984 176.870 -0.057 0.000 1.103 78 L CA 1.274 55.949 54.840 -0.275 0.000 0.769 78 L CB -0.573 41.237 42.059 -0.415 0.000 0.908 78 L HN 0.323 nan 8.230 nan 0.000 0.438 79 D N -0.004 120.343 120.400 -0.089 0.000 2.339 79 D HA 0.086 4.706 4.640 -0.032 0.000 0.217 79 D C 1.341 177.551 176.300 -0.150 0.000 1.050 79 D CA 0.742 54.681 54.000 -0.101 0.000 0.856 79 D CB 0.398 41.163 40.800 -0.058 0.000 0.922 79 D HN 0.322 nan 8.370 nan 0.000 0.518 80 G N 0.937 109.650 108.800 -0.146 0.000 2.295 80 G HA2 -0.111 3.830 3.960 -0.032 0.000 0.287 80 G HA3 -0.111 3.830 3.960 -0.032 0.000 0.287 80 G C 0.257 175.088 174.900 -0.116 0.000 1.055 80 G CA 0.453 45.468 45.100 -0.142 0.000 0.922 80 G HN 0.567 nan 8.290 nan 0.000 0.503 81 A N -1.173 121.581 122.820 -0.111 0.000 2.384 81 A HA 0.878 5.178 4.320 -0.032 0.000 0.312 81 A C 0.976 178.447 177.584 -0.189 0.000 1.113 81 A CA 0.048 52.020 52.037 -0.108 0.000 0.779 81 A CB 0.990 19.957 19.000 -0.057 0.000 1.307 81 A HN 0.219 nan 8.150 nan 0.000 0.436 82 K N -0.519 119.710 120.400 -0.286 0.000 2.155 82 K HA 0.059 4.359 4.320 -0.032 0.000 0.203 82 K C -0.604 175.446 176.600 -0.917 0.000 1.052 82 K CA 1.423 57.318 56.287 -0.654 0.000 0.948 82 K CB -0.134 31.840 32.500 -0.877 0.000 0.728 82 K HN 0.655 nan 8.250 nan 0.000 0.448 83 Y N -1.719 118.472 120.300 -0.182 0.000 2.669 83 Y HA 0.515 5.045 4.550 -0.033 0.000 0.335 83 Y C -0.550 175.284 175.900 -0.111 0.000 1.116 83 Y CA -1.576 56.373 58.100 -0.250 0.000 1.081 83 Y CB 1.773 39.836 38.460 -0.663 0.000 1.297 83 Y HN -0.142 nan 8.280 nan 0.000 0.484 84 C N 1.588 120.962 119.300 0.123 0.000 3.199 84 C HA 0.774 5.214 4.460 -0.032 0.000 0.392 84 C C -2.285 172.785 174.990 0.134 0.000 1.050 84 C CA -0.710 58.381 59.018 0.122 0.000 1.222 84 C CB -0.125 27.657 27.740 0.069 0.000 1.595 84 C HN 0.690 nan 8.230 nan 0.000 0.560 85 L N 4.999 126.315 121.223 0.156 0.000 2.385 85 L HA 0.842 5.163 4.340 -0.032 0.000 0.273 85 L C 0.450 177.309 176.870 -0.017 0.000 0.990 85 L CA -0.194 54.675 54.840 0.048 0.000 0.821 85 L CB 1.536 43.647 42.059 0.086 0.000 1.279 85 L HN 0.887 nan 8.230 nan 0.000 0.412 86 A N 2.576 125.284 122.820 -0.187 0.000 2.301 86 A HA 0.895 5.195 4.320 -0.032 0.000 0.312 86 A C -0.993 176.349 177.584 -0.405 0.000 1.182 86 A CA -0.162 51.797 52.037 -0.130 0.000 0.826 86 A CB 0.325 19.286 19.000 -0.064 0.000 1.134 86 A HN 0.476 nan 8.150 nan 0.000 0.501 87 F N 0.221 120.175 119.950 0.007 0.000 2.631 87 F HA 0.579 5.085 4.527 -0.034 0.000 0.328 87 F C 1.450 177.238 175.800 -0.020 0.000 1.067 87 F CA 0.009 58.005 58.000 -0.007 0.000 0.969 87 F CB 1.648 40.641 39.000 -0.012 0.000 1.332 87 F HN 0.635 nan 8.300 nan 0.000 0.490 88 A N 0.466 123.390 122.820 0.173 0.000 1.917 88 A HA -0.002 4.298 4.320 -0.032 0.000 0.219 88 A C 0.727 178.339 177.584 0.045 0.000 1.182 88 A CA 2.156 54.239 52.037 0.076 0.000 0.633 88 A CB -0.765 18.271 19.000 0.060 0.000 0.819 88 A HN 0.758 nan 8.150 nan 0.000 0.448 89 S N -4.837 110.892 115.700 0.048 0.000 2.607 89 S HA 0.557 5.007 4.470 -0.032 0.000 0.273 89 S C 0.921 175.504 174.600 -0.028 0.000 1.148 89 S CA 0.023 58.215 58.200 -0.013 0.000 0.833 89 S CB 1.053 64.226 63.200 -0.045 0.000 1.130 89 S HN 0.791 nan 8.310 nan 0.000 0.470 90 G N 0.301 109.060 108.800 -0.069 0.000 2.422 90 G HA2 -0.111 3.829 3.960 -0.032 0.000 0.218 90 G HA3 -0.111 3.829 3.960 -0.032 0.000 0.218 90 G C 1.154 175.982 174.900 -0.120 0.000 1.146 90 G CA 1.032 46.088 45.100 -0.074 0.000 0.769 90 G HN 0.722 nan 8.290 nan 0.000 0.547 91 L N 1.346 122.467 121.223 -0.170 0.000 2.046 91 L HA 0.158 4.478 4.340 -0.032 0.000 0.208 91 L C 2.984 179.711 176.870 -0.239 0.000 1.077 91 L CA 2.146 56.835 54.840 -0.251 0.000 0.747 91 L CB -0.725 41.181 42.059 -0.254 0.000 0.896 91 L HN 0.217 nan 8.230 nan 0.000 0.432 92 A N -0.370 122.350 122.820 -0.166 0.000 1.877 92 A HA -0.071 4.230 4.320 -0.032 0.000 0.216 92 A C 2.482 179.854 177.584 -0.352 0.000 1.186 92 A CA 1.792 53.726 52.037 -0.171 0.000 0.620 92 A CB -1.248 17.736 19.000 -0.027 0.000 0.822 92 A HN 0.581 nan 8.150 nan 0.000 0.443 93 A N -0.878 121.728 122.820 -0.357 0.000 1.908 93 A HA -0.142 4.158 4.320 -0.032 0.000 0.218 93 A C 2.315 179.652 177.584 -0.411 0.000 1.181 93 A CA 2.485 54.150 52.037 -0.620 0.000 0.627 93 A CB -1.396 17.471 19.000 -0.221 0.000 0.818 93 A HN 0.444 nan 8.150 nan 0.000 0.445 94 T N -0.380 114.022 114.554 -0.254 0.000 2.652 94 T HA -0.145 4.186 4.350 -0.032 0.000 0.267 94 T C 1.883 176.334 174.700 -0.415 0.000 1.039 94 T CA 1.682 63.607 62.100 -0.291 0.000 1.153 94 T CB -0.549 67.973 68.868 -0.577 0.000 0.863 94 T HN 0.153 nan 8.240 nan 0.000 0.428 95 V N 1.630 121.258 119.914 -0.477 0.000 2.332 95 V HA -0.223 3.878 4.120 -0.032 0.000 0.248 95 V C 2.778 178.402 176.094 -0.784 0.000 1.055 95 V CA 2.187 64.131 62.300 -0.594 0.000 1.038 95 V CB -1.189 30.341 31.823 -0.489 0.000 0.651 95 V HN 0.582 nan 8.190 nan 0.000 0.450 96 T N 0.197 114.381 114.554 -0.618 0.000 2.684 96 T HA -0.156 4.174 4.350 -0.032 0.000 0.267 96 T C 1.807 176.324 174.700 -0.306 0.000 1.036 96 T CA 1.832 63.632 62.100 -0.500 0.000 1.148 96 T CB -0.298 68.181 68.868 -0.648 0.000 0.863 96 T HN 0.366 nan 8.240 nan 0.000 0.436 97 I N 1.808 122.235 120.570 -0.239 0.000 2.286 97 I HA -0.180 3.971 4.170 -0.032 0.000 0.248 97 I C 2.906 179.010 176.117 -0.021 0.000 1.115 97 I CA 1.611 62.890 61.300 -0.035 0.000 1.392 97 I CB -0.725 37.365 38.000 0.151 0.000 1.065 97 I HN 0.419 nan 8.210 nan 0.000 0.418 98 T N -2.850 111.622 114.554 -0.137 0.000 3.072 98 T HA -0.147 4.184 4.350 -0.032 0.000 0.266 98 T C 1.659 176.328 174.700 -0.052 0.000 1.127 98 T CA 0.906 62.947 62.100 -0.098 0.000 1.107 98 T CB -0.397 68.366 68.868 -0.176 0.000 0.910 98 T HN 0.300 nan 8.240 nan 0.000 0.513 99 H N 0.240 119.217 119.070 -0.155 0.000 2.547 99 H HA 0.297 4.834 4.556 -0.032 0.000 0.272 99 H C 1.571 176.877 175.328 -0.037 0.000 0.989 99 H CA -0.111 55.852 56.048 -0.142 0.000 1.214 99 H CB -0.147 29.519 29.762 -0.160 0.000 1.389 99 H HN 0.279 nan 8.280 nan 0.000 0.577 100 L N 0.066 121.352 121.223 0.105 0.000 2.376 100 L HA -0.015 4.305 4.340 -0.032 0.000 0.219 100 L C 0.844 177.759 176.870 0.075 0.000 1.133 100 L CA 0.894 55.787 54.840 0.088 0.000 0.816 100 L CB -0.445 41.662 42.059 0.080 0.000 0.933 100 L HN 0.094 nan 8.230 nan 0.000 0.449 101 L N -0.370 120.898 121.223 0.075 0.000 2.358 101 L HA 0.378 4.699 4.340 -0.032 0.000 0.268 101 L C 0.201 177.114 176.870 0.072 0.000 1.032 101 L CA -0.768 54.113 54.840 0.068 0.000 0.805 101 L CB 1.216 43.315 42.059 0.066 0.000 1.253 101 L HN 0.056 nan 8.230 nan 0.000 0.452 102 K N 0.571 121.009 120.400 0.063 0.000 2.281 102 K HA 0.768 5.069 4.320 -0.032 0.000 0.242 102 K C -0.609 176.032 176.600 0.068 0.000 0.971 102 K CA -0.859 55.466 56.287 0.064 0.000 0.834 102 K CB 1.819 34.348 32.500 0.048 0.000 1.181 102 K HN 0.537 nan 8.250 nan 0.000 0.435 103 A N 0.362 123.226 122.820 0.074 0.000 2.609 103 A HA 0.301 4.602 4.320 -0.032 0.000 0.232 103 A C 1.324 178.937 177.584 0.049 0.000 1.041 103 A CA 1.298 53.376 52.037 0.068 0.000 0.753 103 A CB -1.277 17.758 19.000 0.058 0.000 0.966 103 A HN 1.379 nan 8.150 nan 0.000 0.510 104 G N 1.461 110.288 108.800 0.045 0.000 2.241 104 G HA2 -0.199 3.741 3.960 -0.032 0.000 0.244 104 G HA3 -0.199 3.741 3.960 -0.032 0.000 0.244 104 G C 0.035 174.954 174.900 0.031 0.000 0.998 104 G CA 0.419 45.539 45.100 0.033 0.000 0.621 104 G HN 0.883 nan 8.290 nan 0.000 0.519 105 D N 0.744 121.167 120.400 0.039 0.000 2.339 105 D HA 0.465 5.086 4.640 -0.032 0.000 0.245 105 D C 0.453 176.769 176.300 0.027 0.000 1.115 105 D CA 0.190 54.210 54.000 0.034 0.000 0.917 105 D CB 1.115 41.940 40.800 0.043 0.000 1.192 105 D HN 0.489 nan 8.370 nan 0.000 0.428 106 Q N 1.171 120.980 119.800 0.016 0.000 2.301 106 Q HA 0.630 4.951 4.340 -0.032 0.000 0.267 106 Q C -1.350 174.644 176.000 -0.009 0.000 1.035 106 Q CA -0.801 55.000 55.803 -0.003 0.000 0.856 106 Q CB 1.962 30.693 28.738 -0.012 0.000 1.337 106 Q HN 0.582 nan 8.270 nan 0.000 0.450 107 I N 3.438 123.982 120.570 -0.044 0.000 2.569 107 I HA 0.378 4.528 4.170 -0.032 0.000 0.290 107 I C -1.543 174.489 176.117 -0.141 0.000 1.088 107 I CA -0.995 60.273 61.300 -0.054 0.000 1.047 107 I CB 1.412 39.398 38.000 -0.023 0.000 1.237 107 I HN 0.593 nan 8.210 nan 0.000 0.421 108 I N 6.740 127.245 120.570 -0.108 0.000 2.385 108 I HA 0.379 4.529 4.170 -0.032 0.000 0.294 108 I C -0.285 175.738 176.117 -0.156 0.000 0.988 108 I CA -0.422 60.787 61.300 -0.151 0.000 1.265 108 I CB 1.142 39.098 38.000 -0.073 0.000 1.388 108 I HN 0.603 nan 8.210 nan 0.000 0.480 109 C N 6.262 125.410 119.300 -0.253 0.000 2.563 109 C HA 0.439 4.880 4.460 -0.032 0.000 0.314 109 C C 0.465 175.472 174.990 0.028 0.000 1.199 109 C CA -0.826 58.090 59.018 -0.170 0.000 1.564 109 C CB 1.792 29.255 27.740 -0.463 0.000 2.173 109 C HN 0.686 nan 8.230 nan 0.000 0.485 110 M N 2.979 122.637 119.600 0.097 0.000 2.303 110 M HA 0.063 4.523 4.480 -0.032 0.000 0.350 110 M C 0.104 176.508 176.300 0.173 0.000 1.518 110 M CA -0.003 55.370 55.300 0.121 0.000 1.070 110 M CB -0.635 32.047 32.600 0.136 0.000 1.910 110 M HN 0.798 nan 8.290 nan 0.000 0.458 111 D N 3.722 124.220 120.400 0.162 0.000 2.346 111 D HA -0.032 4.589 4.640 -0.032 0.000 0.267 111 D C -0.717 175.605 176.300 0.036 0.000 1.320 111 D CA 0.126 54.209 54.000 0.138 0.000 0.951 111 D CB 0.079 40.934 40.800 0.091 0.000 1.079 111 D HN 0.406 nan 8.370 nan 0.000 0.509 112 D N 3.804 124.220 120.400 0.027 0.000 2.402 112 D HA -0.026 4.595 4.640 -0.032 0.000 0.235 112 D C 1.009 177.258 176.300 -0.086 0.000 1.226 112 D CA -0.372 53.642 54.000 0.024 0.000 0.918 112 D CB 0.873 41.741 40.800 0.113 0.000 1.043 112 D HN 0.211 nan 8.370 nan 0.000 0.506 113 V N 5.037 124.853 119.914 -0.163 0.000 2.239 113 V HA -0.164 3.937 4.120 -0.032 0.000 0.242 113 V C 1.042 176.932 176.094 -0.341 0.000 1.038 113 V CA 1.492 63.579 62.300 -0.355 0.000 1.002 113 V CB -0.530 30.928 31.823 -0.608 0.000 0.641 113 V HN 0.668 nan 8.190 nan 0.000 0.449 114 Y N 0.748 121.056 120.300 0.013 0.000 2.482 114 Y HA 0.424 4.954 4.550 -0.033 0.000 0.270 114 Y C 1.822 177.736 175.900 0.024 0.000 1.152 114 Y CA -0.068 58.039 58.100 0.012 0.000 1.292 114 Y CB -0.321 38.143 38.460 0.007 0.000 1.070 114 Y HN 0.433 nan 8.280 nan 0.000 0.528 115 G N -0.077 108.810 108.800 0.145 0.000 2.447 115 G HA2 0.250 4.190 3.960 -0.032 0.000 0.269 115 G HA3 0.250 4.190 3.960 -0.032 0.000 0.269 115 G C 1.202 176.185 174.900 0.138 0.000 1.455 115 G CA 0.189 45.375 45.100 0.143 0.000 1.061 115 G HN 0.314 nan 8.290 nan 0.000 0.545 116 G N -1.420 107.482 108.800 0.170 0.000 2.641 116 G HA2 0.237 4.178 3.960 -0.032 0.000 0.207 116 G HA3 0.237 4.178 3.960 -0.032 0.000 0.207 116 G C 1.203 176.246 174.900 0.239 0.000 1.137 116 G CA 1.185 46.397 45.100 0.186 0.000 0.824 116 G HN 1.032 nan 8.290 nan 0.000 0.547 117 T N -1.520 113.210 114.554 0.294 0.000 2.576 117 T HA 0.081 4.411 4.350 -0.032 0.000 0.351 117 T C 0.941 175.802 174.700 0.268 0.000 1.066 117 T CA 1.251 63.590 62.100 0.398 0.000 1.046 117 T CB 0.623 69.735 68.868 0.407 0.000 0.999 117 T HN 0.539 nan 8.240 nan 0.000 0.544 118 N N -0.587 118.333 118.700 0.366 0.000 2.683 118 N HA -0.251 4.470 4.740 -0.032 0.000 0.188 118 N C 1.620 177.215 175.510 0.142 0.000 1.509 118 N CA 1.000 54.120 53.050 0.116 0.000 2.533 118 N CB -0.920 37.352 38.487 -0.359 0.000 0.965 118 N HN 0.858 nan 8.380 nan 0.000 0.576 119 R N 0.916 121.439 120.500 0.038 0.000 2.075 119 R HA -0.003 4.318 4.340 -0.032 0.000 0.232 119 R C 0.744 176.980 176.300 -0.107 0.000 1.126 119 R CA 1.096 57.134 56.100 -0.103 0.000 0.963 119 R CB -0.674 29.463 30.300 -0.271 0.000 0.858 119 R HN 0.240 nan 8.270 nan 0.000 0.435 120 Y N -0.157 120.182 120.300 0.064 0.000 2.188 120 Y HA 0.116 4.646 4.550 -0.033 0.000 0.360 120 Y C 0.982 176.931 175.900 0.082 0.000 1.324 120 Y CA -0.092 57.984 58.100 -0.041 0.000 1.726 120 Y CB 0.021 38.362 38.460 -0.198 0.000 1.536 120 Y HN -0.094 nan 8.280 nan 0.000 0.628 121 F N -2.035 117.980 119.950 0.108 0.000 2.551 121 F HA -0.444 4.064 4.527 -0.032 0.000 0.704 121 F C 2.132 177.977 175.800 0.075 0.000 0.486 121 F CA 1.888 59.902 58.000 0.024 0.000 0.741 121 F CB -1.259 37.787 39.000 0.076 0.000 1.617 121 F HN 0.442 nan 8.300 nan 0.000 0.268 122 R N 0.471 121.191 120.500 0.366 0.000 2.073 122 R HA -0.116 4.205 4.340 -0.032 0.000 0.234 122 R C 1.990 178.372 176.300 0.137 0.000 1.134 122 R CA 2.202 58.450 56.100 0.247 0.000 0.952 122 R CB -0.322 30.122 30.300 0.239 0.000 0.850 122 R HN 0.630 nan 8.270 nan 0.000 0.433 123 Q N -0.806 119.046 119.800 0.087 0.000 2.224 123 Q HA -0.097 4.224 4.340 -0.032 0.000 0.203 123 Q C 1.956 178.012 176.000 0.095 0.000 0.970 123 Q CA 1.370 57.201 55.803 0.046 0.000 0.865 123 Q CB 0.223 28.953 28.738 -0.013 0.000 0.922 123 Q HN 0.215 nan 8.270 nan 0.000 0.445 124 V N 0.437 120.425 119.914 0.124 0.000 2.649 124 V HA -0.127 3.974 4.120 -0.032 0.000 0.248 124 V C 2.096 178.352 176.094 0.270 0.000 1.054 124 V CA 1.511 63.932 62.300 0.201 0.000 1.073 124 V CB -0.502 31.343 31.823 0.037 0.000 0.699 124 V HN 0.347 nan 8.190 nan 0.000 0.463 125 A N -0.517 122.411 122.820 0.180 0.000 1.872 125 A HA -0.180 4.121 4.320 -0.032 0.000 0.214 125 A C 2.531 180.199 177.584 0.139 0.000 1.187 125 A CA 1.887 54.019 52.037 0.159 0.000 0.614 125 A CB -0.814 18.251 19.000 0.109 0.000 0.826 125 A HN 0.450 nan 8.150 nan 0.000 0.442 126 S N -0.152 115.609 115.700 0.102 0.000 2.368 126 S HA -0.214 4.237 4.470 -0.032 0.000 0.226 126 S C 1.096 175.710 174.600 0.023 0.000 1.044 126 S CA 1.577 59.809 58.200 0.054 0.000 1.062 126 S CB -0.377 62.843 63.200 0.034 0.000 0.931 126 S HN 0.707 nan 8.310 nan 0.000 0.440 127 E N -1.361 118.840 120.200 0.002 0.000 2.349 127 E HA 0.244 4.575 4.350 -0.032 0.000 0.262 127 E C -0.146 176.412 176.600 -0.071 0.000 1.088 127 E CA -0.123 56.163 56.400 -0.189 0.000 0.899 127 E CB 0.125 29.611 29.700 -0.357 0.000 1.044 127 E HN 0.449 nan 8.360 nan 0.000 0.420 128 F N 0.680 120.655 119.950 0.042 0.000 2.825 128 F HA -0.237 4.270 4.527 -0.033 0.000 0.358 128 F C 1.026 176.851 175.800 0.041 0.000 0.639 128 F CA 0.586 58.617 58.000 0.052 0.000 1.153 128 F CB -1.856 37.207 39.000 0.105 0.000 1.610 128 F HN 0.811 nan 8.300 nan 0.000 0.305 129 G N 1.664 110.539 108.800 0.125 0.000 2.372 129 G HA2 -0.178 3.763 3.960 -0.032 0.000 0.290 129 G HA3 -0.178 3.763 3.960 -0.032 0.000 0.290 129 G C -0.297 174.663 174.900 0.100 0.000 0.965 129 G CA 0.576 45.729 45.100 0.088 0.000 1.263 129 G HN 0.529 nan 8.290 nan 0.000 0.498 130 L N -0.674 120.615 121.223 0.110 0.000 2.319 130 L HA 0.679 5.000 4.340 -0.032 0.000 0.267 130 L C 0.314 177.215 176.870 0.052 0.000 1.011 130 L CA -1.512 53.378 54.840 0.083 0.000 0.818 130 L CB 1.924 44.041 42.059 0.097 0.000 1.316 130 L HN 0.150 nan 8.230 nan 0.000 0.432 131 K N 2.287 122.704 120.400 0.028 0.000 2.248 131 K HA 0.527 4.827 4.320 -0.032 0.000 0.281 131 K C -1.169 175.412 176.600 -0.031 0.000 1.054 131 K CA 0.085 56.375 56.287 0.005 0.000 0.903 131 K CB 0.725 33.226 32.500 0.002 0.000 1.077 131 K HN 0.507 nan 8.250 nan 0.000 0.474 132 I N 2.337 122.872 120.570 -0.058 0.000 2.648 132 I HA 0.443 4.593 4.170 -0.032 0.000 0.304 132 I C -0.963 175.009 176.117 -0.243 0.000 1.009 132 I CA -0.490 60.704 61.300 -0.177 0.000 1.114 132 I CB 1.967 39.850 38.000 -0.196 0.000 1.293 132 I HN 0.713 nan 8.210 nan 0.000 0.449 133 S N 5.077 120.527 115.700 -0.416 0.000 2.546 133 S HA 0.609 5.059 4.470 -0.032 0.000 0.272 133 S C -1.418 172.866 174.600 -0.527 0.000 1.140 133 S CA -0.448 57.561 58.200 -0.320 0.000 0.920 133 S CB 0.882 63.998 63.200 -0.141 0.000 1.083 133 S HN 0.325 nan 8.310 nan 0.000 0.476 134 F N 3.059 122.989 119.950 -0.034 0.000 2.427 134 F HA 0.684 5.192 4.527 -0.033 0.000 0.346 134 F C -0.031 175.751 175.800 -0.030 0.000 1.120 134 F CA -0.582 57.391 58.000 -0.045 0.000 1.033 134 F CB 1.962 40.935 39.000 -0.045 0.000 1.126 134 F HN 0.282 nan 8.300 nan 0.000 0.462 135 V N 1.745 121.730 119.914 0.119 0.000 2.709 135 V HA 0.216 4.316 4.120 -0.032 0.000 0.308 135 V C -0.578 175.556 176.094 0.066 0.000 1.062 135 V CA -0.979 61.363 62.300 0.069 0.000 0.901 135 V CB 2.098 33.936 31.823 0.025 0.000 1.003 135 V HN 0.582 nan 8.190 nan 0.000 0.425 136 D N 2.116 122.545 120.400 0.048 0.000 2.671 136 D HA 0.055 4.676 4.640 -0.032 0.000 0.228 136 D C 1.230 177.551 176.300 0.035 0.000 1.102 136 D CA -0.066 53.958 54.000 0.040 0.000 1.044 136 D CB -0.243 40.572 40.800 0.026 0.000 1.113 136 D HN 0.642 nan 8.370 nan 0.000 0.480 137 C N 0.730 120.053 119.300 0.038 0.000 2.385 137 C HA -0.140 4.301 4.460 -0.032 0.000 0.312 137 C C 2.480 177.486 174.990 0.025 0.000 1.472 137 C CA 0.980 60.014 59.018 0.027 0.000 1.775 137 C CB -2.032 25.723 27.740 0.024 0.000 1.662 137 C HN 0.606 nan 8.230 nan 0.000 0.583 138 S N -0.753 114.967 115.700 0.033 0.000 2.489 138 S HA 0.007 4.458 4.470 -0.032 0.000 0.228 138 S C 0.587 175.202 174.600 0.024 0.000 0.995 138 S CA 0.835 59.056 58.200 0.034 0.000 0.934 138 S CB -0.063 63.164 63.200 0.044 0.000 0.771 138 S HN 0.515 nan 8.310 nan 0.000 0.522 139 K N 1.744 122.157 120.400 0.021 0.000 2.360 139 K HA 0.453 4.753 4.320 -0.032 0.000 0.235 139 K C 0.691 177.299 176.600 0.013 0.000 1.077 139 K CA -0.402 55.895 56.287 0.016 0.000 1.035 139 K CB 0.136 32.646 32.500 0.016 0.000 1.623 139 K HN 0.311 nan 8.250 nan 0.000 0.462 140 I N 0.919 121.495 120.570 0.010 0.000 2.181 140 I HA -0.438 3.712 4.170 -0.032 0.000 0.247 140 I C 1.921 178.045 176.117 0.012 0.000 1.081 140 I CA 1.592 62.896 61.300 0.008 0.000 1.340 140 I CB -0.196 37.807 38.000 0.005 0.000 1.036 140 I HN 0.409 nan 8.210 nan 0.000 0.417 141 K N 0.578 120.986 120.400 0.013 0.000 2.103 141 K HA -0.171 4.129 4.320 -0.032 0.000 0.207 141 K C 2.157 178.765 176.600 0.012 0.000 1.048 141 K CA 1.270 57.566 56.287 0.014 0.000 0.930 141 K CB -0.268 32.240 32.500 0.013 0.000 0.716 141 K HN 0.385 nan 8.250 nan 0.000 0.444 142 L N 0.969 122.199 121.223 0.012 0.000 2.201 142 L HA -0.149 4.171 4.340 -0.032 0.000 0.212 142 L C 2.230 179.106 176.870 0.010 0.000 1.105 142 L CA 0.292 55.139 54.840 0.011 0.000 0.775 142 L CB -0.049 42.019 42.059 0.014 0.000 0.913 142 L HN 0.144 nan 8.230 nan 0.000 0.440 143 L N -0.541 120.687 121.223 0.009 0.000 2.044 143 L HA -0.156 4.164 4.340 -0.032 0.000 0.205 143 L C 2.439 179.312 176.870 0.005 0.000 1.075 143 L CA 1.683 56.526 54.840 0.005 0.000 0.747 143 L CB -0.706 41.354 42.059 0.001 0.000 0.903 143 L HN 0.154 nan 8.230 nan 0.000 0.435 144 E N 0.224 120.430 120.200 0.012 0.000 2.086 144 E HA -0.327 4.004 4.350 -0.032 0.000 0.205 144 E C 2.114 178.716 176.600 0.004 0.000 1.027 144 E CA 1.807 58.216 56.400 0.015 0.000 0.830 144 E CB -0.541 29.172 29.700 0.021 0.000 0.751 144 E HN 0.622 nan 8.360 nan 0.000 0.456 145 A N 1.023 123.845 122.820 0.003 0.000 1.978 145 A HA -0.135 4.166 4.320 -0.032 0.000 0.220 145 A C 2.346 179.927 177.584 -0.005 0.000 1.170 145 A CA 2.221 54.257 52.037 -0.002 0.000 0.636 145 A CB -0.458 18.542 19.000 0.001 0.000 0.810 145 A HN 0.301 nan 8.150 nan 0.000 0.448 146 A N -0.521 122.296 122.820 -0.004 0.000 2.016 146 A HA 0.223 4.524 4.320 -0.032 0.000 0.217 146 A C 0.991 178.568 177.584 -0.012 0.000 1.162 146 A CA 0.134 52.166 52.037 -0.008 0.000 0.662 146 A CB -0.336 18.658 19.000 -0.010 0.000 0.812 146 A HN 0.377 nan 8.150 nan 0.000 0.450 147 I N 1.518 122.084 120.570 -0.008 0.000 2.845 147 I HA 0.033 4.184 4.170 -0.032 0.000 0.296 147 I C 0.308 176.418 176.117 -0.012 0.000 1.216 147 I CA 1.145 62.442 61.300 -0.005 0.000 1.438 147 I CB -0.489 37.514 38.000 0.005 0.000 1.342 147 I HN 0.073 nan 8.210 nan 0.000 0.577 148 T N 7.314 121.863 114.554 -0.008 0.000 2.883 148 T HA 0.321 4.651 4.350 -0.032 0.000 0.296 148 T C -1.810 172.889 174.700 -0.001 0.000 1.117 148 T CA -0.862 61.233 62.100 -0.009 0.000 1.006 148 T CB 2.248 71.110 68.868 -0.009 0.000 1.191 148 T HN 0.257 nan 8.240 nan 0.000 0.508 149 P HA -0.064 nan 4.420 nan 0.000 0.216 149 P C 0.687 177.995 177.300 0.013 0.000 1.150 149 P CA 1.135 64.239 63.100 0.006 0.000 0.843 149 P CB 0.221 31.923 31.700 0.003 0.000 0.787 150 E N -1.969 118.237 120.200 0.010 0.000 2.489 150 E HA 0.026 4.357 4.350 -0.032 0.000 0.193 150 E C 0.126 176.735 176.600 0.015 0.000 1.057 150 E CA 0.342 56.751 56.400 0.014 0.000 0.866 150 E CB -0.826 28.880 29.700 0.011 0.000 0.916 150 E HN 0.150 nan 8.360 nan 0.000 0.500 151 T N 1.115 115.676 114.554 0.012 0.000 2.799 151 T HA 0.156 4.486 4.350 -0.032 0.000 0.296 151 T C 0.764 175.479 174.700 0.025 0.000 0.947 151 T CA 0.188 62.295 62.100 0.011 0.000 1.141 151 T CB 0.690 69.561 68.868 0.005 0.000 0.891 151 T HN 0.044 nan 8.240 nan 0.000 0.533 152 K N 1.574 121.992 120.400 0.030 0.000 2.517 152 K HA 0.294 4.595 4.320 -0.032 0.000 0.210 152 K C -0.644 175.987 176.600 0.052 0.000 1.166 152 K CA -0.313 56.000 56.287 0.043 0.000 1.030 152 K CB 0.763 33.290 32.500 0.045 0.000 0.974 152 K HN 0.280 nan 8.250 nan 0.000 0.585 153 L N 0.635 121.886 121.223 0.047 0.000 2.526 153 L HA 0.405 4.725 4.340 -0.032 0.000 0.263 153 L C -1.904 175.000 176.870 0.056 0.000 0.943 153 L CA -0.724 54.157 54.840 0.068 0.000 0.859 153 L CB 2.328 44.449 42.059 0.103 0.000 1.313 153 L HN -0.275 nan 8.230 nan 0.000 0.406 154 V N 4.667 124.614 119.914 0.055 0.000 2.376 154 V HA 0.358 4.459 4.120 -0.032 0.000 0.287 154 V C -1.076 175.065 176.094 0.078 0.000 1.015 154 V CA -0.437 61.886 62.300 0.038 0.000 0.834 154 V CB 1.773 33.586 31.823 -0.017 0.000 1.001 154 V HN 0.775 nan 8.190 nan 0.000 0.428 155 W N 7.126 128.376 121.300 -0.084 0.000 2.335 155 W HA 0.582 5.222 4.660 -0.034 0.000 0.307 155 W C -1.493 174.992 176.519 -0.056 0.000 1.117 155 W CA -0.598 56.712 57.345 -0.060 0.000 1.228 155 W CB 1.392 30.784 29.460 -0.113 0.000 1.240 155 W HN 0.306 nan 8.180 nan 0.000 0.468 156 I N 5.444 125.882 120.570 -0.220 0.000 2.447 156 I HA 0.154 4.305 4.170 -0.032 0.000 0.287 156 I C -0.672 175.412 176.117 -0.055 0.000 1.023 156 I CA -0.793 60.471 61.300 -0.061 0.000 1.083 156 I CB 1.829 39.787 38.000 -0.070 0.000 1.245 156 I HN 0.373 nan 8.210 nan 0.000 0.434 157 E N 3.333 123.614 120.200 0.134 0.000 2.191 157 E HA 0.718 5.049 4.350 -0.032 0.000 0.274 157 E C -0.302 176.425 176.600 0.212 0.000 0.948 157 E CA -0.678 55.847 56.400 0.208 0.000 0.802 157 E CB 2.217 32.144 29.700 0.380 0.000 1.137 157 E HN 0.488 nan 8.360 nan 0.000 0.397 158 T N 2.017 116.710 114.554 0.232 0.000 3.291 158 T HA 0.407 4.738 4.350 -0.032 0.000 0.344 158 T C -2.873 171.956 174.700 0.215 0.000 1.293 158 T CA -1.884 60.330 62.100 0.189 0.000 1.108 158 T CB 1.012 69.941 68.868 0.102 0.000 1.231 158 T HN 0.120 nan 8.240 nan 0.000 0.474 159 P HA 0.273 nan 4.420 nan 0.000 0.272 159 P C 0.161 177.520 177.300 0.098 0.000 1.230 159 P CA -0.231 62.929 63.100 0.101 0.000 0.788 159 P CB 0.377 32.095 31.700 0.029 0.000 0.949 160 T N -1.089 113.511 114.554 0.076 0.000 2.701 160 T HA 0.214 4.545 4.350 -0.032 0.000 0.303 160 T C 0.024 174.656 174.700 -0.113 0.000 1.030 160 T CA -0.378 61.757 62.100 0.058 0.000 1.010 160 T CB 0.090 69.011 68.868 0.088 0.000 1.007 160 T HN 0.413 nan 8.240 nan 0.000 0.532 161 N N 0.940 119.575 118.700 -0.109 0.000 2.352 161 N HA 0.438 5.159 4.740 -0.032 0.000 0.291 161 N C -2.475 173.035 175.510 -0.001 0.000 1.040 161 N CA -2.194 50.739 53.050 -0.195 0.000 0.864 161 N CB 2.243 40.482 38.487 -0.413 0.000 1.440 161 N HN 0.380 nan 8.380 nan 0.000 0.483 162 P HA 0.210 nan 4.420 nan 0.000 0.280 162 P C 0.009 177.312 177.300 0.006 0.000 1.431 162 P CA 0.014 63.090 63.100 -0.040 0.000 1.058 162 P CB 0.488 32.159 31.700 -0.048 0.000 1.521 163 T N 0.019 114.618 114.554 0.074 0.000 2.951 163 T HA -0.074 4.256 4.350 -0.032 0.000 0.268 163 T C 0.832 175.609 174.700 0.128 0.000 1.073 163 T CA 0.579 62.752 62.100 0.121 0.000 1.134 163 T CB -0.608 68.370 68.868 0.183 0.000 0.884 163 T HN 0.263 nan 8.240 nan 0.000 0.479 164 Q N 0.443 120.298 119.800 0.093 0.000 2.481 164 Q HA -0.139 4.182 4.340 -0.032 0.000 0.283 164 Q C -0.737 175.385 176.000 0.202 0.000 1.292 164 Q CA 0.354 56.229 55.803 0.119 0.000 0.819 164 Q CB -1.377 27.453 28.738 0.155 0.000 1.202 164 Q HN 0.570 nan 8.270 nan 0.000 0.446 165 K N 0.589 121.079 120.400 0.150 0.000 2.298 165 K HA 0.414 4.714 4.320 -0.032 0.000 0.280 165 K C 0.119 176.806 176.600 0.145 0.000 1.032 165 K CA -0.263 56.116 56.287 0.153 0.000 0.958 165 K CB 1.289 33.851 32.500 0.104 0.000 0.978 165 K HN -0.064 nan 8.250 nan 0.000 0.472 166 V N 4.813 124.826 119.914 0.165 0.000 2.394 166 V HA 0.231 4.332 4.120 -0.032 0.000 0.282 166 V C -0.136 176.002 176.094 0.073 0.000 1.031 166 V CA -0.878 61.484 62.300 0.104 0.000 0.881 166 V CB 1.072 32.943 31.823 0.081 0.000 0.982 166 V HN 0.523 nan 8.190 nan 0.000 0.451 167 I N 3.621 124.224 120.570 0.055 0.000 2.385 167 I HA 0.282 4.432 4.170 -0.032 0.000 0.294 167 I C 0.450 176.573 176.117 0.009 0.000 0.988 167 I CA -0.180 61.139 61.300 0.032 0.000 1.265 167 I CB 1.142 39.162 38.000 0.032 0.000 1.388 167 I HN 0.530 nan 8.210 nan 0.000 0.480 168 D N 6.568 126.963 120.400 -0.008 0.000 2.359 168 D HA 0.067 4.688 4.640 -0.032 0.000 0.250 168 D C 1.268 177.537 176.300 -0.052 0.000 1.264 168 D CA -0.089 53.892 54.000 -0.032 0.000 0.911 168 D CB 0.651 41.425 40.800 -0.043 0.000 1.056 168 D HN 0.256 nan 8.370 nan 0.000 0.499 169 I N 3.107 123.650 120.570 -0.046 0.000 2.151 169 I HA -0.273 3.878 4.170 -0.032 0.000 0.243 169 I C 2.146 178.207 176.117 -0.093 0.000 1.080 169 I CA 1.139 62.405 61.300 -0.057 0.000 1.339 169 I CB -0.986 36.993 38.000 -0.036 0.000 1.039 169 I HN 0.444 nan 8.210 nan 0.000 0.409 170 E N 1.138 121.266 120.200 -0.120 0.000 2.023 170 E HA -0.167 4.164 4.350 -0.032 0.000 0.196 170 E C 2.285 178.660 176.600 -0.376 0.000 1.003 170 E CA 1.830 58.089 56.400 -0.234 0.000 0.809 170 E CB -0.682 28.873 29.700 -0.240 0.000 0.755 170 E HN 0.444 nan 8.360 nan 0.000 0.449 171 G N 0.200 108.839 108.800 -0.269 0.000 2.628 171 G HA2 -0.378 3.562 3.960 -0.032 0.000 0.217 171 G HA3 -0.378 3.562 3.960 -0.032 0.000 0.217 171 G C 1.893 176.716 174.900 -0.129 0.000 1.240 171 G CA 1.363 46.344 45.100 -0.198 0.000 0.792 171 G HN 0.488 nan 8.290 nan 0.000 0.593 172 C N 1.110 120.352 119.300 -0.096 0.000 2.398 172 C HA 0.032 4.473 4.460 -0.032 0.000 0.279 172 C C 3.503 178.418 174.990 -0.124 0.000 1.250 172 C CA 0.884 59.852 59.018 -0.083 0.000 1.786 172 C CB -1.280 26.413 27.740 -0.078 0.000 2.018 172 C HN 0.609 nan 8.230 nan 0.000 0.494 173 A N -0.092 122.644 122.820 -0.140 0.000 1.858 173 A HA -0.199 4.101 4.320 -0.032 0.000 0.216 173 A C 1.805 179.408 177.584 0.031 0.000 1.190 173 A CA 1.724 53.672 52.037 -0.148 0.000 0.617 173 A CB -1.075 17.938 19.000 0.022 0.000 0.827 173 A HN 0.793 nan 8.150 nan 0.000 0.443 174 H N -0.646 118.436 119.070 0.020 0.000 2.353 174 H HA -0.124 4.412 4.556 -0.032 0.000 0.300 174 H C 2.065 177.408 175.328 0.026 0.000 1.090 174 H CA 0.948 57.027 56.048 0.051 0.000 1.327 174 H CB -0.098 29.685 29.762 0.034 0.000 1.383 174 H HN 0.364 nan 8.280 nan 0.000 0.508 175 I N 0.555 121.201 120.570 0.126 0.000 2.076 175 I HA -0.231 3.919 4.170 -0.032 0.000 0.237 175 I C 2.571 178.721 176.117 0.055 0.000 1.059 175 I CA 0.977 62.324 61.300 0.078 0.000 1.317 175 I CB -1.235 36.787 38.000 0.038 0.000 1.037 175 I HN 0.114 nan 8.210 nan 0.000 0.398 176 V N 1.008 120.906 119.914 -0.028 0.000 2.233 176 V HA -0.299 3.801 4.120 -0.032 0.000 0.247 176 V C 2.698 178.792 176.094 -0.001 0.000 1.050 176 V CA 1.983 64.246 62.300 -0.062 0.000 1.010 176 V CB -1.057 30.652 31.823 -0.189 0.000 0.637 176 V HN 0.406 nan 8.190 nan 0.000 0.444 177 H N 0.093 119.195 119.070 0.055 0.000 2.387 177 H HA -0.171 4.365 4.556 -0.033 0.000 0.299 177 H C 2.257 177.587 175.328 0.003 0.000 1.099 177 H CA 1.773 57.842 56.048 0.035 0.000 1.315 177 H CB -0.359 29.426 29.762 0.039 0.000 1.380 177 H HN 0.431 nan 8.280 nan 0.000 0.513 178 K N 0.281 120.749 120.400 0.112 0.000 2.049 178 K HA -0.193 4.108 4.320 -0.032 0.000 0.219 178 K C -0.040 176.434 176.600 -0.209 0.000 1.056 178 K CA 1.673 57.926 56.287 -0.056 0.000 0.946 178 K CB -0.004 32.480 32.500 -0.028 0.000 0.723 178 K HN 0.369 nan 8.250 nan 0.000 0.453 179 H N -1.865 117.237 119.070 0.053 0.000 2.524 179 H HA 0.416 4.952 4.556 -0.033 0.000 0.353 179 H C 0.044 175.398 175.328 0.044 0.000 1.136 179 H CA -0.087 55.985 56.048 0.039 0.000 1.193 179 H CB 2.026 31.804 29.762 0.028 0.000 1.558 179 H HN 0.538 nan 8.280 nan 0.000 0.515 180 G N 2.036 110.930 108.800 0.157 0.000 2.806 180 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.236 180 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.236 180 G C -0.437 174.516 174.900 0.088 0.000 1.387 180 G CA -0.001 45.161 45.100 0.104 0.000 0.884 180 G HN 0.867 nan 8.290 nan 0.000 0.560 181 D N -0.494 119.949 120.400 0.072 0.000 2.380 181 D HA 0.580 5.200 4.640 -0.032 0.000 0.230 181 D C 0.184 176.530 176.300 0.077 0.000 1.154 181 D CA -0.246 53.797 54.000 0.071 0.000 0.859 181 D CB 0.342 41.174 40.800 0.053 0.000 1.045 181 D HN 0.863 nan 8.370 nan 0.000 0.495 182 I N 3.577 124.207 120.570 0.100 0.000 2.722 182 I HA 0.376 4.526 4.170 -0.032 0.000 0.292 182 I C -1.437 174.742 176.117 0.104 0.000 1.267 182 I CA -1.056 60.295 61.300 0.085 0.000 1.036 182 I CB 1.464 39.501 38.000 0.062 0.000 1.281 182 I HN 0.303 nan 8.210 nan 0.000 0.423 183 I N 6.946 127.566 120.570 0.083 0.000 2.428 183 I HA 0.270 4.420 4.170 -0.032 0.000 0.289 183 I C -0.724 175.414 176.117 0.035 0.000 1.019 183 I CA -0.547 60.804 61.300 0.085 0.000 1.351 183 I CB 1.486 39.537 38.000 0.085 0.000 1.412 183 I HN 0.372 nan 8.210 nan 0.000 0.513 184 L N 8.355 129.585 121.223 0.012 0.000 2.318 184 L HA 0.525 4.845 4.340 -0.032 0.000 0.277 184 L C -0.693 176.131 176.870 -0.077 0.000 1.008 184 L CA -0.297 54.504 54.840 -0.065 0.000 0.846 184 L CB 1.179 43.141 42.059 -0.160 0.000 1.220 184 L HN 0.297 nan 8.230 nan 0.000 0.423 185 V N 5.503 125.333 119.914 -0.140 0.000 2.532 185 V HA 0.582 4.682 4.120 -0.032 0.000 0.295 185 V C -0.264 175.546 176.094 -0.473 0.000 1.041 185 V CA -0.667 61.448 62.300 -0.309 0.000 0.926 185 V CB 1.807 33.367 31.823 -0.439 0.000 0.992 185 V HN 0.482 nan 8.190 nan 0.000 0.457 186 V N 3.174 122.836 119.914 -0.422 0.000 2.483 186 V HA 0.323 4.423 4.120 -0.032 0.000 0.297 186 V C -0.327 175.551 176.094 -0.359 0.000 1.027 186 V CA -0.618 61.468 62.300 -0.358 0.000 0.855 186 V CB 1.817 33.543 31.823 -0.163 0.000 0.995 186 V HN 0.914 nan 8.190 nan 0.000 0.424 187 D N 3.901 124.075 120.400 -0.376 0.000 2.344 187 D HA 0.059 4.680 4.640 -0.032 0.000 0.253 187 D C 0.537 176.819 176.300 -0.029 0.000 1.255 187 D CA 0.153 54.060 54.000 -0.155 0.000 0.894 187 D CB 0.764 41.593 40.800 0.048 0.000 1.067 187 D HN 0.523 nan 8.370 nan 0.000 0.492 188 N N 2.152 120.872 118.700 0.034 0.000 2.313 188 N HA 0.017 4.737 4.740 -0.032 0.000 0.207 188 N C 1.063 176.713 175.510 0.233 0.000 1.141 188 N CA 0.035 53.149 53.050 0.107 0.000 0.830 188 N CB 0.374 38.906 38.487 0.074 0.000 1.008 188 N HN 0.262 nan 8.380 nan 0.000 0.481 189 T N -0.738 113.900 114.554 0.139 0.000 2.746 189 T HA -0.082 4.249 4.350 -0.032 0.000 0.267 189 T C 1.220 175.992 174.700 0.120 0.000 1.039 189 T CA 1.153 63.307 62.100 0.091 0.000 1.142 189 T CB -0.358 68.317 68.868 -0.321 0.000 0.866 189 T HN 0.332 nan 8.240 nan 0.000 0.444 190 F N 0.191 120.264 119.950 0.206 0.000 2.771 190 F HA 0.128 4.635 4.527 -0.034 0.000 0.299 190 F C 2.124 178.025 175.800 0.169 0.000 1.177 190 F CA -0.061 58.038 58.000 0.166 0.000 1.450 190 F CB -0.118 38.961 39.000 0.131 0.000 1.114 190 F HN 0.101 nan 8.300 nan 0.000 0.587 191 M N -1.148 118.652 119.600 0.334 0.000 2.627 191 M HA 0.155 4.615 4.480 -0.032 0.000 0.236 191 M C 0.544 177.009 176.300 0.275 0.000 1.483 191 M CA 0.796 56.269 55.300 0.289 0.000 1.139 191 M CB -0.003 32.725 32.600 0.215 0.000 1.399 191 M HN 0.042 nan 8.290 nan 0.000 0.549 192 S N 0.758 116.549 115.700 0.151 0.000 3.175 192 S HA -0.028 4.423 4.470 -0.032 0.000 0.852 192 S C -2.336 172.170 174.600 -0.157 0.000 1.047 192 S CA -0.081 58.026 58.200 -0.154 0.000 1.220 192 S CB -1.639 61.557 63.200 -0.007 0.000 0.858 192 S HN 0.224 nan 8.310 nan 0.000 0.254 193 P HA -0.105 nan 4.420 nan 0.000 0.226 193 P C 1.222 178.607 177.300 0.142 0.000 1.146 193 P CA 1.586 64.667 63.100 -0.031 0.000 0.773 193 P CB -0.251 31.438 31.700 -0.019 0.000 0.772 194 Y N -0.219 119.946 120.300 -0.225 0.000 2.314 194 Y HA -0.002 4.529 4.550 -0.031 0.000 0.293 194 Y C 1.832 177.470 175.900 -0.436 0.000 1.129 194 Y CA 1.380 59.064 58.100 -0.693 0.000 1.201 194 Y CB -0.534 37.352 38.460 -0.957 0.000 0.999 194 Y HN -0.198 nan 8.280 nan 0.000 0.541 195 F N -0.637 119.243 119.950 -0.115 0.000 2.704 195 F HA 0.254 4.761 4.527 -0.033 0.000 0.304 195 F C 0.497 176.263 175.800 -0.057 0.000 1.094 195 F CA -0.099 57.755 58.000 -0.244 0.000 1.275 195 F CB 0.598 39.478 39.000 -0.200 0.000 1.073 195 F HN -0.130 nan 8.300 nan 0.000 0.586 196 Q N 0.605 120.602 119.800 0.328 0.000 2.320 196 Q HA 0.333 4.654 4.340 -0.032 0.000 0.272 196 Q C -1.012 175.114 176.000 0.210 0.000 1.023 196 Q CA -0.739 55.236 55.803 0.287 0.000 0.855 196 Q CB 2.313 31.145 28.738 0.156 0.000 1.367 196 Q HN 0.115 nan 8.270 nan 0.000 0.406 197 R N 4.729 125.306 120.500 0.128 0.000 2.564 197 R HA 0.316 4.636 4.340 -0.032 0.000 0.282 197 R C -2.160 174.102 176.300 -0.064 0.000 1.573 197 R CA -1.686 54.331 56.100 -0.138 0.000 1.588 197 R CB 0.680 30.637 30.300 -0.572 0.000 1.154 197 R HN 0.422 nan 8.270 nan 0.000 0.606 198 P HA -0.265 nan 4.420 nan 0.000 0.219 198 P C 0.917 178.201 177.300 -0.027 0.000 1.158 198 P CA 1.472 64.556 63.100 -0.026 0.000 0.895 198 P CB 0.211 31.888 31.700 -0.038 0.000 0.792 199 L N -1.696 119.502 121.223 -0.041 0.000 2.131 199 L HA -0.149 4.172 4.340 -0.032 0.000 0.210 199 L C 2.308 179.163 176.870 -0.025 0.000 1.092 199 L CA 1.477 56.301 54.840 -0.026 0.000 0.759 199 L CB -0.998 41.038 42.059 -0.038 0.000 0.903 199 L HN -0.026 nan 8.230 nan 0.000 0.435 200 A N -0.589 122.201 122.820 -0.051 0.000 2.206 200 A HA 0.080 4.381 4.320 -0.032 0.000 0.211 200 A C 1.816 179.402 177.584 0.004 0.000 1.158 200 A CA 0.630 52.646 52.037 -0.034 0.000 0.761 200 A CB -0.244 18.716 19.000 -0.068 0.000 0.801 200 A HN 0.420 nan 8.150 nan 0.000 0.473 201 L N -1.844 119.384 121.223 0.007 0.000 2.769 201 L HA 0.362 4.682 4.340 -0.032 0.000 0.240 201 L C 1.500 178.385 176.870 0.025 0.000 1.163 201 L CA 0.501 55.349 54.840 0.014 0.000 0.962 201 L CB 0.319 42.380 42.059 0.003 0.000 1.258 201 L HN 0.482 nan 8.230 nan 0.000 0.513 202 G N -0.057 108.778 108.800 0.058 0.000 2.339 202 G HA2 -0.242 3.699 3.960 -0.032 0.000 0.209 202 G HA3 -0.242 3.699 3.960 -0.032 0.000 0.209 202 G C 0.560 175.570 174.900 0.184 0.000 1.015 202 G CA -0.209 44.972 45.100 0.135 0.000 0.635 202 G HN 0.423 nan 8.290 nan 0.000 0.499 203 A N 0.741 123.608 122.820 0.078 0.000 2.555 203 A HA 0.441 4.742 4.320 -0.032 0.000 0.233 203 A C 1.229 178.867 177.584 0.089 0.000 1.060 203 A CA 1.314 53.382 52.037 0.052 0.000 0.759 203 A CB 0.184 19.172 19.000 -0.021 0.000 0.995 203 A HN 0.297 nan 8.150 nan 0.000 0.506 204 D N 0.542 121.002 120.400 0.099 0.000 2.162 204 D HA 0.102 4.723 4.640 -0.032 0.000 0.205 204 D C 0.319 176.650 176.300 0.052 0.000 0.964 204 D CA 1.348 55.407 54.000 0.099 0.000 0.847 204 D CB 0.101 40.980 40.800 0.131 0.000 0.988 204 D HN 0.556 nan 8.370 nan 0.000 0.480 205 I N 0.269 120.846 120.570 0.012 0.000 2.466 205 I HA 0.144 4.295 4.170 -0.032 0.000 0.289 205 I C -0.418 175.657 176.117 -0.068 0.000 1.026 205 I CA -0.581 60.713 61.300 -0.010 0.000 1.078 205 I CB 2.399 40.394 38.000 -0.008 0.000 1.249 205 I HN -0.262 nan 8.210 nan 0.000 0.429 206 S N 7.701 123.380 115.700 -0.034 0.000 2.498 206 S HA 0.476 4.926 4.470 -0.032 0.000 0.324 206 S C -0.514 174.083 174.600 -0.005 0.000 1.071 206 S CA -0.633 57.541 58.200 -0.044 0.000 1.113 206 S CB 0.685 63.872 63.200 -0.022 0.000 0.976 206 S HN 0.537 nan 8.310 nan 0.000 0.462 207 M N 6.435 126.009 119.600 -0.043 0.000 2.066 207 M HA 0.344 4.805 4.480 -0.032 0.000 0.340 207 M C -1.989 174.385 176.300 0.124 0.000 1.053 207 M CA -0.674 54.648 55.300 0.037 0.000 0.983 207 M CB 0.712 33.307 32.600 -0.008 0.000 1.520 207 M HN 0.817 nan 8.290 nan 0.000 0.428 208 Y N 3.849 124.159 120.300 0.017 0.000 2.353 208 Y HA 0.455 4.987 4.550 -0.031 0.000 0.340 208 Y C -0.631 175.284 175.900 0.024 0.000 0.972 208 Y CA -0.645 57.466 58.100 0.017 0.000 1.157 208 Y CB 1.016 39.499 38.460 0.038 0.000 1.157 208 Y HN 0.678 nan 8.280 nan 0.000 0.495 209 S N 5.979 121.491 115.700 -0.314 0.000 2.498 209 S HA 0.858 5.308 4.470 -0.032 0.000 0.324 209 S C -0.873 173.437 174.600 -0.484 0.000 1.071 209 S CA -0.398 57.609 58.200 -0.323 0.000 1.113 209 S CB -0.115 62.991 63.200 -0.156 0.000 0.976 209 S HN 0.917 nan 8.310 nan 0.000 0.462 210 A N 4.032 126.562 122.820 -0.483 0.000 2.324 210 A HA 0.774 5.074 4.320 -0.032 0.000 0.330 210 A C 0.625 178.104 177.584 -0.175 0.000 1.165 210 A CA -0.572 51.248 52.037 -0.362 0.000 0.813 210 A CB 0.862 19.644 19.000 -0.364 0.000 1.197 210 A HN 0.986 nan 8.150 nan 0.000 0.484 211 T N -0.980 113.514 114.554 -0.100 0.000 2.884 211 T HA 0.343 4.673 4.350 -0.032 0.000 0.277 211 T C 0.757 175.369 174.700 -0.147 0.000 0.976 211 T CA -0.201 61.858 62.100 -0.068 0.000 0.956 211 T CB 0.679 69.598 68.868 0.084 0.000 1.113 211 T HN 0.679 nan 8.240 nan 0.000 0.554 212 K N -0.363 119.856 120.400 -0.303 0.000 2.665 212 K HA 0.003 4.303 4.320 -0.032 0.000 0.196 212 K C 0.326 176.481 176.600 -0.741 0.000 1.021 212 K CA 0.738 56.752 56.287 -0.455 0.000 1.066 212 K CB -0.603 31.608 32.500 -0.483 0.000 0.849 212 K HN 0.713 nan 8.250 nan 0.000 0.500 213 Y N -0.274 119.855 120.300 -0.286 0.000 2.558 213 Y HA 0.206 4.739 4.550 -0.029 0.000 0.273 213 Y C 1.171 176.919 175.900 -0.252 0.000 1.100 213 Y CA -0.864 57.018 58.100 -0.363 0.000 1.276 213 Y CB 0.367 38.685 38.460 -0.235 0.000 1.196 213 Y HN 0.094 nan 8.280 nan 0.000 0.527 214 M N 0.399 119.990 119.600 -0.016 0.000 2.245 214 M HA 0.209 4.670 4.480 -0.032 0.000 0.292 214 M C 0.236 176.485 176.300 -0.085 0.000 1.176 214 M CA -0.509 54.786 55.300 -0.008 0.000 1.035 214 M CB 0.404 33.061 32.600 0.095 0.000 1.440 214 M HN 0.203 nan 8.290 nan 0.000 0.494 215 N N 1.160 119.839 118.700 -0.035 0.000 2.746 215 N HA -0.086 4.634 4.740 -0.032 0.000 0.250 215 N C -0.150 175.103 175.510 -0.428 0.000 1.055 215 N CA 1.591 54.635 53.050 -0.010 0.000 0.699 215 N CB -1.359 37.148 38.487 0.033 0.000 0.919 215 N HN 1.414 nan 8.380 nan 0.000 0.548 216 G N 0.120 108.108 108.800 -1.352 0.000 2.645 216 G HA2 -0.329 3.612 3.960 -0.032 0.000 0.239 216 G HA3 -0.329 3.612 3.960 -0.032 0.000 0.239 216 G C -0.348 174.258 174.900 -0.491 0.000 1.331 216 G CA 0.138 44.370 45.100 -1.446 0.000 0.890 216 G HN 0.694 nan 8.290 nan 0.000 0.572 217 H N 1.095 119.979 119.070 -0.310 0.000 2.638 217 H HA 0.482 5.037 4.556 -0.002 0.000 0.232 217 H C 0.880 176.114 175.328 -0.156 0.000 1.756 217 H CA 0.790 56.739 56.048 -0.165 0.000 1.234 217 H CB -0.624 29.085 29.762 -0.089 0.000 1.616 217 H HN 0.479 nan 8.280 nan 0.000 0.510 218 S N 1.359 117.006 115.700 -0.089 0.000 2.455 218 S HA -0.013 4.438 4.470 -0.032 0.000 0.278 218 S C 0.217 174.776 174.600 -0.069 0.000 1.216 218 S CA -0.547 57.621 58.200 -0.052 0.000 1.055 218 S CB -0.040 63.121 63.200 -0.065 0.000 0.939 218 S HN 0.487 nan 8.310 nan 0.000 0.494 219 D N 3.636 124.023 120.400 -0.022 0.000 2.982 219 D HA 0.150 4.770 4.640 -0.032 0.000 0.238 219 D C -0.581 175.680 176.300 -0.065 0.000 1.168 219 D CA 0.131 54.099 54.000 -0.054 0.000 0.947 219 D CB 0.115 40.907 40.800 -0.013 0.000 1.147 219 D HN 0.192 nan 8.370 nan 0.000 0.450 220 V N 1.362 121.229 119.914 -0.077 0.000 2.370 220 V HA 0.279 4.379 4.120 -0.032 0.000 0.279 220 V C 0.272 176.319 176.094 -0.078 0.000 1.029 220 V CA -0.750 61.514 62.300 -0.059 0.000 0.870 220 V CB 1.729 33.525 31.823 -0.044 0.000 0.984 220 V HN -0.025 nan 8.190 nan 0.000 0.451 221 V N 6.051 125.927 119.914 -0.063 0.000 2.667 221 V HA 0.782 4.882 4.120 -0.032 0.000 0.308 221 V C -0.159 175.907 176.094 -0.047 0.000 1.048 221 V CA -0.544 61.715 62.300 -0.068 0.000 0.928 221 V CB 1.717 33.504 31.823 -0.060 0.000 1.004 221 V HN 0.906 nan 8.190 nan 0.000 0.444 222 M N 2.636 122.202 119.600 -0.056 0.000 2.605 222 M HA 0.679 5.140 4.480 -0.032 0.000 0.281 222 M C -0.876 175.405 176.300 -0.032 0.000 1.166 222 M CA -0.042 55.242 55.300 -0.027 0.000 0.875 222 M CB 2.248 34.831 32.600 -0.028 0.000 1.732 222 M HN 0.776 nan 8.290 nan 0.000 0.504 223 G N 3.699 112.528 108.800 0.048 0.000 2.702 223 G HA2 0.684 4.625 3.960 -0.032 0.000 0.295 223 G HA3 0.684 4.625 3.960 -0.032 0.000 0.295 223 G C -1.973 173.039 174.900 0.186 0.000 1.446 223 G CA -0.525 44.623 45.100 0.081 0.000 0.983 223 G HN 0.740 nan 8.290 nan 0.000 0.520 224 L N 2.257 123.572 121.223 0.153 0.000 2.296 224 L HA 0.545 4.866 4.340 -0.032 0.000 0.286 224 L C -0.407 176.595 176.870 0.219 0.000 1.023 224 L CA -1.114 53.847 54.840 0.201 0.000 0.812 224 L CB 2.279 44.457 42.059 0.197 0.000 1.223 224 L HN 0.182 nan 8.230 nan 0.000 0.421 225 V N 2.118 122.186 119.914 0.257 0.000 2.325 225 V HA 0.292 4.392 4.120 -0.032 0.000 0.280 225 V C 0.083 176.287 176.094 0.184 0.000 1.016 225 V CA -0.338 62.094 62.300 0.221 0.000 0.818 225 V CB 1.230 33.227 31.823 0.290 0.000 1.019 225 V HN 0.771 nan 8.190 nan 0.000 0.434 226 S N 3.160 118.936 115.700 0.126 0.000 2.586 226 S HA 0.792 5.243 4.470 -0.032 0.000 0.274 226 S C -0.282 174.376 174.600 0.096 0.000 1.281 226 S CA -0.381 57.877 58.200 0.097 0.000 1.035 226 S CB 1.934 65.162 63.200 0.048 0.000 0.962 226 S HN 0.494 nan 8.310 nan 0.000 0.512 227 V N 2.262 122.247 119.914 0.119 0.000 3.242 227 V HA 0.399 4.500 4.120 -0.032 0.000 0.298 227 V C -0.545 175.655 176.094 0.176 0.000 1.352 227 V CA -0.696 61.686 62.300 0.136 0.000 1.052 227 V CB 2.614 34.538 31.823 0.169 0.000 1.101 227 V HN 0.874 nan 8.190 nan 0.000 0.446 228 N N 0.005 118.795 118.700 0.150 0.000 2.564 228 N HA 0.084 4.804 4.740 -0.032 0.000 0.202 228 N C 0.655 176.296 175.510 0.219 0.000 1.052 228 N CA 0.549 53.690 53.050 0.151 0.000 0.872 228 N CB 0.233 38.753 38.487 0.056 0.000 1.303 228 N HN 0.643 nan 8.380 nan 0.000 0.440 229 C N 2.917 122.305 119.300 0.148 0.000 2.538 229 C HA -0.017 4.424 4.460 -0.032 0.000 0.408 229 C C 2.217 177.287 174.990 0.133 0.000 1.421 229 C CA 0.020 59.109 59.018 0.119 0.000 1.642 229 C CB 0.020 27.808 27.740 0.080 0.000 2.553 229 C HN 0.410 nan 8.230 nan 0.000 0.604 230 E N 2.394 122.662 120.200 0.113 0.000 2.023 230 E HA -0.147 4.184 4.350 -0.032 0.000 0.196 230 E C 2.299 178.905 176.600 0.010 0.000 1.003 230 E CA 2.568 59.010 56.400 0.069 0.000 0.809 230 E CB -0.107 29.637 29.700 0.074 0.000 0.755 230 E HN 0.942 nan 8.360 nan 0.000 0.449 231 S N -0.173 115.536 115.700 0.014 0.000 2.423 231 S HA -0.126 4.325 4.470 -0.032 0.000 0.231 231 S C 1.985 176.585 174.600 0.001 0.000 1.014 231 S CA 0.916 59.111 58.200 -0.008 0.000 0.965 231 S CB -0.414 62.785 63.200 -0.002 0.000 0.785 231 S HN 0.249 nan 8.310 nan 0.000 0.495 232 L N 2.080 123.325 121.223 0.036 0.000 2.046 232 L HA -0.053 4.268 4.340 -0.032 0.000 0.208 232 L C 2.497 179.406 176.870 0.065 0.000 1.077 232 L CA 2.293 57.169 54.840 0.060 0.000 0.747 232 L CB -1.259 40.850 42.059 0.084 0.000 0.896 232 L HN 0.556 nan 8.230 nan 0.000 0.432 233 H N -0.700 118.325 119.070 -0.075 0.000 2.357 233 H HA -0.102 4.435 4.556 -0.033 0.000 0.301 233 H C 2.013 177.264 175.328 -0.128 0.000 1.082 233 H CA 2.053 58.004 56.048 -0.162 0.000 1.342 233 H CB -0.121 29.321 29.762 -0.534 0.000 1.389 233 H HN 0.357 nan 8.280 nan 0.000 0.511 234 N N 0.522 119.008 118.700 -0.356 0.000 2.120 234 N HA -0.107 4.613 4.740 -0.032 0.000 0.188 234 N C 2.017 177.445 175.510 -0.136 0.000 1.024 234 N CA 1.234 54.087 53.050 -0.329 0.000 0.852 234 N CB -0.210 38.168 38.487 -0.182 0.000 1.003 234 N HN 0.446 nan 8.380 nan 0.000 0.424 235 R N 0.144 120.613 120.500 -0.050 0.000 2.075 235 R HA 0.016 4.336 4.340 -0.032 0.000 0.232 235 R C 1.878 178.245 176.300 0.112 0.000 1.126 235 R CA 0.597 56.726 56.100 0.048 0.000 0.963 235 R CB -0.252 30.076 30.300 0.046 0.000 0.858 235 R HN 0.064 nan 8.270 nan 0.000 0.435 236 L N 0.661 121.928 121.223 0.072 0.000 2.093 236 L HA -0.098 4.223 4.340 -0.032 0.000 0.208 236 L C 2.330 179.279 176.870 0.132 0.000 1.085 236 L CA 1.631 56.559 54.840 0.146 0.000 0.755 236 L CB -0.580 41.587 42.059 0.180 0.000 0.904 236 L HN -0.012 nan 8.230 nan 0.000 0.435 237 R N -1.097 119.391 120.500 -0.019 0.000 2.075 237 R HA -0.184 4.137 4.340 -0.032 0.000 0.232 237 R C 2.229 178.540 176.300 0.019 0.000 1.126 237 R CA 1.313 57.376 56.100 -0.063 0.000 0.963 237 R CB -0.841 29.306 30.300 -0.255 0.000 0.858 237 R HN 0.262 nan 8.270 nan 0.000 0.435 238 F N 0.368 120.278 119.950 -0.067 0.000 2.134 238 F HA -0.102 4.406 4.527 -0.031 0.000 0.299 238 F C 1.626 177.433 175.800 0.013 0.000 1.097 238 F CA 1.487 59.468 58.000 -0.033 0.000 1.264 238 F CB -0.313 38.667 39.000 -0.034 0.000 1.001 238 F HN 0.012 nan 8.300 nan 0.000 0.479 239 L N -0.064 121.175 121.223 0.027 0.000 2.017 239 L HA -0.258 4.063 4.340 -0.032 0.000 0.208 239 L C 2.673 179.550 176.870 0.013 0.000 1.073 239 L CA 1.850 56.688 54.840 -0.003 0.000 0.745 239 L CB -0.919 41.238 42.059 0.163 0.000 0.894 239 L HN 0.277 nan 8.230 nan 0.000 0.432 240 Q N 0.222 120.079 119.800 0.094 0.000 2.045 240 Q HA -0.248 4.073 4.340 -0.032 0.000 0.206 240 Q C 1.918 177.866 176.000 -0.087 0.000 0.991 240 Q CA 2.087 57.902 55.803 0.020 0.000 0.851 240 Q CB 0.047 28.670 28.738 -0.191 0.000 0.911 240 Q HN 0.539 nan 8.270 nan 0.000 0.418 241 N N -0.108 118.512 118.700 -0.135 0.000 2.250 241 N HA -0.090 4.631 4.740 -0.032 0.000 0.181 241 N C 1.917 177.311 175.510 -0.193 0.000 1.017 241 N CA 1.424 54.386 53.050 -0.147 0.000 0.866 241 N CB -0.190 38.224 38.487 -0.122 0.000 0.985 241 N HN 0.319 nan 8.380 nan 0.000 0.429 242 S N 0.339 115.830 115.700 -0.347 0.000 2.453 242 S HA 0.100 4.550 4.470 -0.032 0.000 0.231 242 S C 1.817 176.299 174.600 -0.197 0.000 1.005 242 S CA 0.412 58.385 58.200 -0.379 0.000 0.949 242 S CB -0.220 62.491 63.200 -0.815 0.000 0.774 242 S HN 0.200 nan 8.310 nan 0.000 0.510 243 L N 0.309 121.461 121.223 -0.119 0.000 2.638 243 L HA 0.395 4.715 4.340 -0.032 0.000 0.232 243 L C 1.820 178.694 176.870 0.006 0.000 1.099 243 L CA 0.316 55.140 54.840 -0.027 0.000 0.883 243 L CB -0.352 41.728 42.059 0.035 0.000 1.136 243 L HN 0.514 nan 8.230 nan 0.000 0.492 244 G N 1.025 109.820 108.800 -0.009 0.000 2.155 244 G HA2 -0.336 3.605 3.960 -0.032 0.000 0.257 244 G HA3 -0.336 3.605 3.960 -0.032 0.000 0.257 244 G C 0.558 175.476 174.900 0.031 0.000 0.983 244 G CA 0.287 45.386 45.100 -0.001 0.000 0.676 244 G HN 0.461 nan 8.290 nan 0.000 0.528 245 A N 0.087 122.958 122.820 0.085 0.000 3.077 245 A HA 0.660 4.960 4.320 -0.032 0.000 0.255 245 A C 0.655 178.317 177.584 0.131 0.000 1.728 245 A CA 0.375 52.488 52.037 0.127 0.000 1.383 245 A CB 0.078 19.188 19.000 0.182 0.000 1.097 245 A HN 0.936 nan 8.150 nan 0.000 0.634 246 V N 1.217 121.146 119.914 0.025 0.000 2.881 246 V HA 0.416 4.517 4.120 -0.032 0.000 0.316 246 V C -2.180 173.903 176.094 -0.019 0.000 1.070 246 V CA -1.711 60.562 62.300 -0.045 0.000 0.976 246 V CB 1.822 33.589 31.823 -0.093 0.000 1.038 246 V HN 0.511 nan 8.190 nan 0.000 0.446 247 P HA 0.307 nan 4.420 nan 0.000 0.276 247 P C -0.611 176.681 177.300 -0.012 0.000 1.252 247 P CA -0.354 62.739 63.100 -0.012 0.000 0.802 247 P CB 0.553 32.246 31.700 -0.012 0.000 1.035 248 S N 0.399 116.098 115.700 -0.002 0.000 2.632 248 S HA 0.319 4.770 4.470 -0.032 0.000 0.267 248 S C -1.791 172.815 174.600 0.010 0.000 1.276 248 S CA -0.964 57.236 58.200 0.001 0.000 0.998 248 S CB 0.215 63.418 63.200 0.004 0.000 0.953 248 S HN 0.186 nan 8.310 nan 0.000 0.547 249 P HA -0.017 nan 4.420 nan 0.000 0.218 249 P C 1.283 178.619 177.300 0.059 0.000 1.148 249 P CA 1.052 64.166 63.100 0.023 0.000 0.822 249 P CB -0.072 31.631 31.700 0.004 0.000 0.784 250 I N -0.489 120.111 120.570 0.051 0.000 2.315 250 I HA -0.203 3.947 4.170 -0.032 0.000 0.248 250 I C 1.759 177.940 176.117 0.107 0.000 1.117 250 I CA 1.413 62.768 61.300 0.091 0.000 1.404 250 I CB -0.692 37.341 38.000 0.055 0.000 1.071 250 I HN -0.015 nan 8.210 nan 0.000 0.419 251 D N 0.804 121.238 120.400 0.055 0.000 2.117 251 D HA -0.162 4.459 4.640 -0.032 0.000 0.197 251 D C 2.299 178.619 176.300 0.033 0.000 0.987 251 D CA 1.421 55.440 54.000 0.032 0.000 0.829 251 D CB -0.240 40.567 40.800 0.011 0.000 0.961 251 D HN 0.396 nan 8.370 nan 0.000 0.460 252 C N 0.523 119.850 119.300 0.045 0.000 2.425 252 C HA -0.166 4.274 4.460 -0.032 0.000 0.277 252 C C 2.560 177.583 174.990 0.055 0.000 1.280 252 C CA 0.029 59.070 59.018 0.039 0.000 1.744 252 C CB -1.235 26.529 27.740 0.039 0.000 1.989 252 C HN 0.363 nan 8.230 nan 0.000 0.491 253 Y N 1.202 121.495 120.300 -0.010 0.000 2.163 253 Y HA -0.098 4.430 4.550 -0.036 0.000 0.288 253 Y C 2.150 178.048 175.900 -0.005 0.000 1.136 253 Y CA 1.378 59.473 58.100 -0.009 0.000 1.147 253 Y CB -0.561 37.894 38.460 -0.009 0.000 0.987 253 Y HN 0.105 nan 8.280 nan 0.000 0.509 254 L N -0.324 120.844 121.223 -0.091 0.000 2.017 254 L HA -0.221 4.100 4.340 -0.032 0.000 0.208 254 L C 2.922 179.702 176.870 -0.150 0.000 1.073 254 L CA 1.799 56.549 54.840 -0.150 0.000 0.745 254 L CB -1.640 40.414 42.059 -0.009 0.000 0.894 254 L HN 0.534 nan 8.230 nan 0.000 0.432 255 C N -0.226 119.024 119.300 -0.083 0.000 2.413 255 C HA -0.178 4.262 4.460 -0.032 0.000 0.276 255 C C 2.874 177.823 174.990 -0.069 0.000 1.248 255 C CA 1.227 60.214 59.018 -0.051 0.000 1.742 255 C CB -0.986 26.743 27.740 -0.018 0.000 2.017 255 C HN 0.652 nan 8.230 nan 0.000 0.481 256 N N 0.586 119.220 118.700 -0.111 0.000 2.120 256 N HA -0.168 4.552 4.740 -0.032 0.000 0.188 256 N C 2.066 177.475 175.510 -0.169 0.000 1.024 256 N CA 1.581 54.559 53.050 -0.120 0.000 0.852 256 N CB -0.571 37.846 38.487 -0.116 0.000 1.003 256 N HN 0.661 nan 8.380 nan 0.000 0.424 257 R N -0.052 120.280 120.500 -0.279 0.000 2.105 257 R HA -0.067 4.253 4.340 -0.032 0.000 0.239 257 R C 2.184 178.410 176.300 -0.123 0.000 1.135 257 R CA 1.867 57.808 56.100 -0.265 0.000 0.967 257 R CB -0.698 29.360 30.300 -0.403 0.000 0.861 257 R HN 0.240 nan 8.270 nan 0.000 0.442 258 G N 0.319 109.071 108.800 -0.079 0.000 2.421 258 G HA2 -0.165 3.776 3.960 -0.032 0.000 0.217 258 G HA3 -0.165 3.776 3.960 -0.032 0.000 0.217 258 G C 1.157 176.067 174.900 0.017 0.000 1.143 258 G CA 0.183 45.282 45.100 -0.002 0.000 0.784 258 G HN 0.189 nan 8.290 nan 0.000 0.541 259 L N 0.870 122.087 121.223 -0.010 0.000 2.129 259 L HA -0.056 4.264 4.340 -0.032 0.000 0.212 259 L C 2.676 179.520 176.870 -0.043 0.000 1.087 259 L CA 1.451 56.286 54.840 -0.009 0.000 0.757 259 L CB -0.397 41.633 42.059 -0.049 0.000 0.896 259 L HN 0.232 nan 8.230 nan 0.000 0.434 260 K N -1.250 119.111 120.400 -0.066 0.000 2.360 260 K HA -0.077 4.224 4.320 -0.032 0.000 0.201 260 K C 1.367 177.955 176.600 -0.019 0.000 1.046 260 K CA 1.562 57.797 56.287 -0.087 0.000 0.945 260 K CB -0.269 32.176 32.500 -0.091 0.000 0.750 260 K HN 0.532 nan 8.250 nan 0.000 0.464 261 T N -2.177 112.410 114.554 0.054 0.000 3.084 261 T HA 0.120 4.451 4.350 -0.032 0.000 0.270 261 T C 1.409 176.203 174.700 0.156 0.000 1.008 261 T CA -0.412 61.771 62.100 0.140 0.000 0.900 261 T CB 0.090 69.002 68.868 0.074 0.000 1.084 261 T HN -0.022 nan 8.240 nan 0.000 0.538 262 L N 2.830 124.124 121.223 0.117 0.000 2.042 262 L HA -0.123 4.197 4.340 -0.032 0.000 0.210 262 L C 2.468 179.256 176.870 -0.137 0.000 1.076 262 L CA 2.487 57.360 54.840 0.056 0.000 0.749 262 L CB -0.848 41.275 42.059 0.107 0.000 0.893 262 L HN 0.691 nan 8.230 nan 0.000 0.432 263 H N -2.130 116.707 119.070 -0.388 0.000 2.321 263 H HA -0.100 4.436 4.556 -0.033 0.000 0.300 263 H C 2.039 176.973 175.328 -0.656 0.000 1.087 263 H CA 1.611 57.084 56.048 -0.959 0.000 1.319 263 H CB -1.014 28.453 29.762 -0.491 0.000 1.379 263 H HN 0.293 nan 8.280 nan 0.000 0.501 264 V N -0.159 119.427 119.914 -0.546 0.000 2.515 264 V HA -0.133 3.967 4.120 -0.032 0.000 0.250 264 V C 2.367 178.310 176.094 -0.251 0.000 1.058 264 V CA 1.605 63.631 62.300 -0.456 0.000 1.064 264 V CB -0.608 30.980 31.823 -0.391 0.000 0.675 264 V HN 0.281 nan 8.190 nan 0.000 0.461 265 R N -0.832 119.567 120.500 -0.168 0.000 2.073 265 R HA 0.074 4.395 4.340 -0.032 0.000 0.229 265 R C 2.384 178.683 176.300 -0.001 0.000 1.120 265 R CA 1.624 57.662 56.100 -0.103 0.000 0.967 265 R CB -0.369 29.959 30.300 0.045 0.000 0.862 265 R HN 0.387 nan 8.270 nan 0.000 0.436 266 M N 0.691 120.271 119.600 -0.034 0.000 2.229 266 M HA -0.096 4.365 4.480 -0.032 0.000 0.264 266 M C 1.831 178.296 176.300 0.275 0.000 1.063 266 M CA 1.407 56.766 55.300 0.098 0.000 1.114 266 M CB -0.609 31.745 32.600 -0.411 0.000 1.387 266 M HN 0.010 nan 8.290 nan 0.000 0.420 267 E N 0.343 120.577 120.200 0.057 0.000 2.077 267 E HA -0.190 4.141 4.350 -0.032 0.000 0.193 267 E C 2.008 178.748 176.600 0.234 0.000 0.989 267 E CA 1.158 57.706 56.400 0.246 0.000 0.800 267 E CB -0.234 29.494 29.700 0.048 0.000 0.746 267 E HN 0.260 nan 8.360 nan 0.000 0.452 268 K N 0.398 120.833 120.400 0.058 0.000 2.148 268 K HA -0.124 4.176 4.320 -0.032 0.000 0.204 268 K C 1.956 178.593 176.600 0.062 0.000 1.050 268 K CA 1.225 57.507 56.287 -0.008 0.000 0.942 268 K CB -0.337 32.076 32.500 -0.145 0.000 0.724 268 K HN 0.183 nan 8.250 nan 0.000 0.446 269 H N -0.791 118.390 119.070 0.186 0.000 2.321 269 H HA -0.124 4.412 4.556 -0.034 0.000 0.300 269 H C 1.819 177.334 175.328 0.312 0.000 1.087 269 H CA 1.721 57.908 56.048 0.233 0.000 1.319 269 H CB -0.454 29.478 29.762 0.284 0.000 1.379 269 H HN 0.206 nan 8.280 nan 0.000 0.501 270 F N 2.097 122.255 119.950 0.347 0.000 2.095 270 F HA -0.168 4.339 4.527 -0.033 0.000 0.298 270 F C 2.293 178.191 175.800 0.164 0.000 1.104 270 F CA 1.427 59.570 58.000 0.239 0.000 1.232 270 F CB -0.309 38.835 39.000 0.241 0.000 0.987 270 F HN -0.056 nan 8.300 nan 0.000 0.475 271 K N 0.002 120.423 120.400 0.035 0.000 1.978 271 K HA -0.212 4.089 4.320 -0.032 0.000 0.214 271 K C 1.898 178.453 176.600 -0.075 0.000 1.049 271 K CA 1.642 57.852 56.287 -0.129 0.000 0.939 271 K CB -0.448 32.020 32.500 -0.053 0.000 0.721 271 K HN 0.214 nan 8.250 nan 0.000 0.441 272 N N 0.325 119.024 118.700 -0.001 0.000 2.094 272 N HA -0.144 4.577 4.740 -0.032 0.000 0.191 272 N C 1.852 177.358 175.510 -0.005 0.000 1.023 272 N CA 1.474 54.525 53.050 0.001 0.000 0.857 272 N CB -0.730 37.772 38.487 0.025 0.000 1.013 272 N HN 0.365 nan 8.380 nan 0.000 0.426 273 G N 0.549 109.371 108.800 0.035 0.000 2.418 273 G HA2 -0.254 3.687 3.960 -0.032 0.000 0.217 273 G HA3 -0.254 3.687 3.960 -0.032 0.000 0.217 273 G C 1.622 176.292 174.900 -0.384 0.000 1.158 273 G CA 0.910 45.955 45.100 -0.093 0.000 0.771 273 G HN 0.197 nan 8.290 nan 0.000 0.545 274 M N 1.321 120.810 119.600 -0.185 0.000 2.099 274 M HA 0.236 4.696 4.480 -0.032 0.000 0.262 274 M C 2.749 178.980 176.300 -0.116 0.000 1.067 274 M CA 1.460 56.684 55.300 -0.128 0.000 1.124 274 M CB -0.576 31.916 32.600 -0.180 0.000 1.353 274 M HN 0.236 nan 8.290 nan 0.000 0.410 275 A N -0.844 121.922 122.820 -0.091 0.000 1.851 275 A HA -0.155 4.146 4.320 -0.032 0.000 0.216 275 A C 2.200 179.783 177.584 -0.001 0.000 1.195 275 A CA 2.300 54.316 52.037 -0.035 0.000 0.622 275 A CB -1.430 17.548 19.000 -0.037 0.000 0.831 275 A HN 0.352 nan 8.150 nan 0.000 0.444 276 V N -0.101 119.797 119.914 -0.026 0.000 2.252 276 V HA -0.326 3.775 4.120 -0.032 0.000 0.249 276 V C 3.088 179.184 176.094 0.004 0.000 1.056 276 V CA 2.323 64.638 62.300 0.025 0.000 1.022 276 V CB -1.327 30.528 31.823 0.053 0.000 0.641 276 V HN 0.664 nan 8.190 nan 0.000 0.445 277 A N -1.146 121.588 122.820 -0.145 0.000 1.908 277 A HA -0.301 3.999 4.320 -0.032 0.000 0.218 277 A C 2.160 179.733 177.584 -0.019 0.000 1.181 277 A CA 2.111 54.076 52.037 -0.121 0.000 0.627 277 A CB -0.474 18.351 19.000 -0.293 0.000 0.818 277 A HN 0.669 nan 8.150 nan 0.000 0.445 278 Q N -1.886 117.916 119.800 0.003 0.000 2.046 278 Q HA -0.115 4.205 4.340 -0.032 0.000 0.200 278 Q C 1.950 177.955 176.000 0.009 0.000 0.975 278 Q CA 1.507 57.319 55.803 0.016 0.000 0.836 278 Q CB -0.327 28.427 28.738 0.026 0.000 0.896 278 Q HN 0.741 nan 8.270 nan 0.000 0.428 279 F N 1.447 121.349 119.950 -0.079 0.000 2.065 279 F HA -0.242 4.266 4.527 -0.032 0.000 0.298 279 F C 1.770 177.496 175.800 -0.122 0.000 1.112 279 F CA 1.424 59.374 58.000 -0.082 0.000 1.212 279 F CB -0.190 38.771 39.000 -0.065 0.000 0.975 279 F HN -0.036 nan 8.300 nan 0.000 0.476 280 L N 0.107 121.243 121.223 -0.146 0.000 2.083 280 L HA -0.213 4.108 4.340 -0.032 0.000 0.209 280 L C 2.479 179.149 176.870 -0.334 0.000 1.083 280 L CA 1.879 56.504 54.840 -0.359 0.000 0.752 280 L CB -0.821 40.990 42.059 -0.412 0.000 0.899 280 L HN 0.271 nan 8.230 nan 0.000 0.433 281 E N 0.166 120.246 120.200 -0.200 0.000 2.153 281 E HA -0.202 4.129 4.350 -0.032 0.000 0.194 281 E C 1.827 178.315 176.600 -0.187 0.000 0.988 281 E CA 1.333 57.649 56.400 -0.141 0.000 0.811 281 E CB 0.140 29.803 29.700 -0.062 0.000 0.746 281 E HN 0.458 nan 8.360 nan 0.000 0.466 282 S N -0.307 115.242 115.700 -0.252 0.000 2.572 282 S HA 0.100 4.550 4.470 -0.032 0.000 0.228 282 S C 0.339 174.723 174.600 -0.360 0.000 0.963 282 S CA -0.700 57.347 58.200 -0.255 0.000 0.939 282 S CB -0.055 63.025 63.200 -0.199 0.000 0.804 282 S HN 0.138 nan 8.310 nan 0.000 0.480 283 N N 2.283 120.709 118.700 -0.457 0.000 2.499 283 N HA 0.279 5.000 4.740 -0.032 0.000 0.281 283 N C -2.219 173.035 175.510 -0.428 0.000 1.098 283 N CA -1.633 51.113 53.050 -0.506 0.000 0.979 283 N CB 1.700 39.821 38.487 -0.610 0.000 1.121 283 N HN -0.073 nan 8.380 nan 0.000 0.466 284 P HA -0.025 nan 4.420 nan 0.000 0.221 284 P C 0.016 176.797 177.300 -0.865 0.000 1.145 284 P CA 1.227 63.852 63.100 -0.791 0.000 0.795 284 P CB 0.002 31.044 31.700 -1.096 0.000 0.775 285 W N -1.476 119.664 121.300 -0.268 0.000 3.239 285 W HA 0.263 4.904 4.660 -0.032 0.000 0.368 285 W C -0.336 176.075 176.519 -0.181 0.000 1.154 285 W CA -0.400 56.759 57.345 -0.310 0.000 1.860 285 W CB 0.323 29.601 29.460 -0.304 0.000 1.094 285 W HN -0.374 nan 8.180 nan 0.000 0.643 286 V N 1.458 121.344 119.914 -0.047 0.000 2.384 286 V HA 0.145 4.245 4.120 -0.032 0.000 0.287 286 V C 1.104 177.199 176.094 0.002 0.000 1.020 286 V CA -0.625 61.667 62.300 -0.012 0.000 0.850 286 V CB 1.798 33.531 31.823 -0.150 0.000 0.987 286 V HN -0.042 nan 8.190 nan 0.000 0.436 287 E N 3.668 123.918 120.200 0.084 0.000 2.015 287 E HA -0.064 4.267 4.350 -0.032 0.000 0.191 287 E C 0.612 177.222 176.600 0.016 0.000 0.991 287 E CA 1.237 57.656 56.400 0.032 0.000 0.802 287 E CB 0.276 30.003 29.700 0.046 0.000 0.759 287 E HN 0.838 nan 8.360 nan 0.000 0.447 288 K N -2.246 118.217 120.400 0.106 0.000 2.607 288 K HA 0.448 4.748 4.320 -0.032 0.000 0.287 288 K C -1.274 175.477 176.600 0.253 0.000 0.996 288 K CA -0.750 55.595 56.287 0.098 0.000 0.876 288 K CB 1.530 34.029 32.500 -0.003 0.000 1.496 288 K HN -0.182 nan 8.250 nan 0.000 0.415 289 V N 1.682 121.713 119.914 0.194 0.000 2.715 289 V HA 0.510 4.611 4.120 -0.032 0.000 0.310 289 V C -0.772 175.481 176.094 0.265 0.000 1.054 289 V CA -0.963 61.491 62.300 0.256 0.000 0.928 289 V CB 1.699 33.622 31.823 0.167 0.000 1.007 289 V HN 0.639 nan 8.190 nan 0.000 0.437 290 I N 4.375 125.137 120.570 0.319 0.000 2.464 290 I HA 0.399 4.550 4.170 -0.032 0.000 0.277 290 I C -1.200 175.172 176.117 0.426 0.000 1.040 290 I CA -0.481 61.018 61.300 0.332 0.000 1.153 290 I CB 0.632 38.807 38.000 0.291 0.000 1.274 290 I HN 0.692 nan 8.210 nan 0.000 0.469 291 Y N 8.291 128.767 120.300 0.293 0.000 2.332 291 Y HA 0.472 5.003 4.550 -0.033 0.000 0.325 291 Y C -2.155 173.845 175.900 0.167 0.000 1.054 291 Y CA -2.029 56.196 58.100 0.208 0.000 1.119 291 Y CB 2.400 40.959 38.460 0.165 0.000 1.168 291 Y HN 0.232 nan 8.280 nan 0.000 0.439 292 P HA -0.155 nan 4.420 nan 0.000 0.217 292 P C 1.427 178.599 177.300 -0.213 0.000 1.151 292 P CA 2.590 65.326 63.100 -0.606 0.000 0.849 292 P CB 0.273 31.632 31.700 -0.568 0.000 0.787 293 G N -1.048 107.473 108.800 -0.464 0.000 2.443 293 G HA2 -0.112 3.829 3.960 -0.032 0.000 0.219 293 G HA3 -0.112 3.829 3.960 -0.032 0.000 0.219 293 G C 0.482 175.509 174.900 0.213 0.000 1.131 293 G CA 0.174 45.391 45.100 0.195 0.000 0.775 293 G HN 0.223 nan 8.290 nan 0.000 0.547 294 L N 1.443 122.729 121.223 0.105 0.000 2.349 294 L HA 0.207 4.527 4.340 -0.032 0.000 0.275 294 L C -0.893 175.690 176.870 -0.478 0.000 1.115 294 L CA -1.772 53.034 54.840 -0.057 0.000 0.820 294 L CB 1.687 43.816 42.059 0.117 0.000 1.135 294 L HN -0.030 nan 8.230 nan 0.000 0.445 295 P HA -0.124 nan 4.420 nan 0.000 0.228 295 P C 1.049 178.240 177.300 -0.182 0.000 1.151 295 P CA 0.839 63.549 63.100 -0.650 0.000 0.770 295 P CB 0.212 31.741 31.700 -0.285 0.000 0.786 296 S N -2.179 113.462 115.700 -0.099 0.000 2.562 296 S HA -0.082 4.369 4.470 -0.032 0.000 0.221 296 S C 0.843 175.464 174.600 0.034 0.000 0.975 296 S CA -0.171 58.021 58.200 -0.014 0.000 0.918 296 S CB -1.375 61.823 63.200 -0.003 0.000 0.772 296 S HN 0.253 nan 8.310 nan 0.000 0.531 297 H N 4.323 123.392 119.070 -0.003 0.000 2.848 297 H HA 0.220 4.757 4.556 -0.032 0.000 0.317 297 H C -1.190 174.175 175.328 0.063 0.000 1.046 297 H CA -1.203 54.877 56.048 0.052 0.000 1.470 297 H CB 0.855 30.662 29.762 0.075 0.000 1.483 297 H HN -0.039 nan 8.280 nan 0.000 0.548 298 P HA -0.245 nan 4.420 nan 0.000 0.218 298 P C 0.013 177.346 177.300 0.054 0.000 1.154 298 P CA 1.545 64.576 63.100 -0.116 0.000 0.872 298 P CB 0.301 31.886 31.700 -0.191 0.000 0.790 299 Q N -2.030 117.917 119.800 0.245 0.000 2.268 299 Q HA 0.095 4.416 4.340 -0.032 0.000 0.289 299 Q C 1.346 177.495 176.000 0.248 0.000 0.893 299 Q CA -0.181 55.770 55.803 0.245 0.000 1.057 299 Q CB -0.451 28.411 28.738 0.207 0.000 1.173 299 Q HN 0.323 nan 8.270 nan 0.000 0.449 300 H N 1.130 120.296 119.070 0.161 0.000 2.422 300 H HA -0.118 4.419 4.556 -0.033 0.000 0.298 300 H C 1.377 176.657 175.328 -0.080 0.000 1.098 300 H CA 1.693 57.752 56.048 0.018 0.000 1.315 300 H CB 0.622 30.395 29.762 0.018 0.000 1.382 300 H HN 0.191 nan 8.280 nan 0.000 0.523 301 E N 0.437 120.561 120.200 -0.126 0.000 2.047 301 E HA -0.134 4.196 4.350 -0.032 0.000 0.191 301 E C 2.561 179.045 176.600 -0.192 0.000 0.987 301 E CA 0.655 56.933 56.400 -0.203 0.000 0.799 301 E CB -0.576 29.072 29.700 -0.086 0.000 0.752 301 E HN 0.490 nan 8.360 nan 0.000 0.449 302 L N 0.778 121.940 121.223 -0.102 0.000 1.989 302 L HA -0.214 4.107 4.340 -0.032 0.000 0.211 302 L C 2.378 179.182 176.870 -0.110 0.000 1.071 302 L CA 1.172 55.966 54.840 -0.077 0.000 0.749 302 L CB -0.343 41.701 42.059 -0.025 0.000 0.890 302 L HN -0.001 nan 8.230 nan 0.000 0.431 303 V N 0.404 120.238 119.914 -0.134 0.000 2.220 303 V HA -0.439 3.662 4.120 -0.032 0.000 0.250 303 V C 2.474 178.473 176.094 -0.158 0.000 1.053 303 V CA 2.503 64.723 62.300 -0.133 0.000 1.019 303 V CB -0.737 30.994 31.823 -0.155 0.000 0.646 303 V HN 0.484 nan 8.190 nan 0.000 0.455 304 K N 0.033 120.176 120.400 -0.428 0.000 2.189 304 K HA -0.256 4.045 4.320 -0.032 0.000 0.207 304 K C 1.845 178.321 176.600 -0.207 0.000 1.046 304 K CA 2.100 58.082 56.287 -0.510 0.000 0.928 304 K CB -0.321 31.732 32.500 -0.746 0.000 0.720 304 K HN 0.670 nan 8.250 nan 0.000 0.458 305 R N 0.203 120.607 120.500 -0.159 0.000 2.426 305 R HA 0.067 4.387 4.340 -0.032 0.000 0.263 305 R C 1.377 177.652 176.300 -0.041 0.000 0.961 305 R CA 0.277 56.325 56.100 -0.087 0.000 1.086 305 R CB 0.272 30.522 30.300 -0.083 0.000 1.186 305 R HN 0.158 nan 8.270 nan 0.000 0.537 306 Q N -0.455 119.329 119.800 -0.027 0.000 2.123 306 Q HA 0.213 4.533 4.340 -0.032 0.000 0.244 306 Q C -0.784 175.238 176.000 0.037 0.000 0.769 306 Q CA -0.084 55.722 55.803 0.006 0.000 0.938 306 Q CB 1.142 29.875 28.738 -0.009 0.000 1.170 306 Q HN 0.409 nan 8.270 nan 0.000 0.469 307 C N -0.115 119.201 119.300 0.028 0.000 2.848 307 C HA 0.512 4.953 4.460 -0.032 0.000 0.317 307 C C 1.324 176.268 174.990 -0.076 0.000 1.260 307 C CA -0.080 58.934 59.018 -0.005 0.000 1.656 307 C CB 1.543 29.251 27.740 -0.052 0.000 2.174 307 C HN 0.499 nan 8.230 nan 0.000 0.479 308 T N -2.003 112.390 114.554 -0.269 0.000 3.060 308 T HA 0.517 4.848 4.350 -0.032 0.000 0.249 308 T C 0.593 174.857 174.700 -0.726 0.000 1.079 308 T CA 0.671 62.491 62.100 -0.467 0.000 1.013 308 T CB 0.096 68.552 68.868 -0.687 0.000 0.975 308 T HN 1.500 nan 8.240 nan 0.000 0.518 309 G N -0.574 107.574 108.800 -1.085 0.000 2.325 309 G HA2 0.457 4.398 3.960 -0.032 0.000 0.295 309 G HA3 0.457 4.398 3.960 -0.032 0.000 0.295 309 G C -1.779 171.737 174.900 -2.306 0.000 1.274 309 G CA -0.299 43.413 45.100 -2.313 0.000 0.857 309 G HN 0.432 nan 8.290 nan 0.000 0.499 310 C N -0.806 116.865 119.300 -2.714 0.000 2.994 310 C HA 0.856 5.296 4.460 -0.032 0.000 0.304 310 C C 0.892 175.544 174.990 -0.563 0.000 1.273 310 C CA -0.469 57.846 59.018 -1.173 0.000 1.537 310 C CB 1.259 28.704 27.740 -0.490 0.000 2.001 310 C HN 0.944 nan 8.230 nan 0.000 0.471 311 T N 0.739 115.254 114.554 -0.065 0.000 2.689 311 T HA 0.332 4.663 4.350 -0.032 0.000 0.308 311 T C 1.340 176.264 174.700 0.373 0.000 1.021 311 T CA 0.468 62.714 62.100 0.243 0.000 0.973 311 T CB 0.275 69.269 68.868 0.209 0.000 1.113 311 T HN 0.991 nan 8.240 nan 0.000 0.522 312 G N 0.024 108.995 108.800 0.285 0.000 3.042 312 G HA2 0.132 4.073 3.960 -0.032 0.000 0.212 312 G HA3 0.132 4.073 3.960 -0.032 0.000 0.212 312 G C 0.487 175.540 174.900 0.255 0.000 1.166 312 G CA -0.283 44.996 45.100 0.298 0.000 0.767 312 G HN 0.626 nan 8.290 nan 0.000 0.546 313 M N 2.214 121.969 119.600 0.259 0.000 2.455 313 M HA 0.376 4.836 4.480 -0.032 0.000 0.331 313 M C -1.127 175.355 176.300 0.303 0.000 1.481 313 M CA 0.052 55.483 55.300 0.218 0.000 1.362 313 M CB 0.391 33.070 32.600 0.133 0.000 1.564 313 M HN -0.191 nan 8.290 nan 0.000 0.458 314 V N 4.845 124.903 119.914 0.240 0.000 2.370 314 V HA 0.398 4.498 4.120 -0.032 0.000 0.279 314 V C 0.189 176.424 176.094 0.235 0.000 1.029 314 V CA -0.533 61.913 62.300 0.243 0.000 0.870 314 V CB 1.557 33.430 31.823 0.085 0.000 0.984 314 V HN 0.774 nan 8.190 nan 0.000 0.451 315 T N 6.524 121.220 114.554 0.237 0.000 2.824 315 T HA 0.788 5.118 4.350 -0.032 0.000 0.280 315 T C -0.656 174.160 174.700 0.193 0.000 0.995 315 T CA -0.169 61.998 62.100 0.112 0.000 1.009 315 T CB 0.890 69.789 68.868 0.051 0.000 0.955 315 T HN 0.627 nan 8.240 nan 0.000 0.452 316 F N 0.681 120.570 119.950 -0.101 0.000 2.693 316 F HA 0.687 5.194 4.527 -0.033 0.000 0.309 316 F C -2.404 173.272 175.800 -0.207 0.000 1.129 316 F CA -1.774 56.195 58.000 -0.051 0.000 0.948 316 F CB 0.995 39.986 39.000 -0.014 0.000 1.315 316 F HN 0.394 nan 8.300 nan 0.000 0.447 317 Y N 3.690 124.087 120.300 0.163 0.000 2.331 317 Y HA 0.517 5.049 4.550 -0.031 0.000 0.338 317 Y C 0.220 176.230 175.900 0.183 0.000 0.976 317 Y CA -1.047 57.068 58.100 0.025 0.000 1.137 317 Y CB 1.467 39.937 38.460 0.017 0.000 1.172 317 Y HN 0.786 nan 8.280 nan 0.000 0.478 318 I N 3.981 124.662 120.570 0.184 0.000 2.529 318 I HA 0.129 4.280 4.170 -0.032 0.000 0.284 318 I C 0.094 176.319 176.117 0.180 0.000 1.082 318 I CA -0.417 61.029 61.300 0.244 0.000 1.406 318 I CB 0.399 38.483 38.000 0.140 0.000 1.405 318 I HN 0.558 nan 8.210 nan 0.000 0.548 319 K N 5.470 125.980 120.400 0.184 0.000 2.412 319 K HA 0.411 4.712 4.320 -0.032 0.000 0.281 319 K C 0.253 176.883 176.600 0.050 0.000 1.027 319 K CA 0.995 57.348 56.287 0.111 0.000 0.989 319 K CB 0.447 33.008 32.500 0.102 0.000 0.935 319 K HN 0.945 nan 8.250 nan 0.000 0.475 320 G N 1.900 110.650 108.800 -0.083 0.000 2.301 320 G HA2 -0.148 3.792 3.960 -0.032 0.000 0.194 320 G HA3 -0.148 3.792 3.960 -0.032 0.000 0.194 320 G C -0.838 173.963 174.900 -0.165 0.000 1.266 320 G CA -0.639 44.231 45.100 -0.383 0.000 1.210 320 G HN 0.562 nan 8.290 nan 0.000 0.524 321 T N 0.388 114.922 114.554 -0.034 0.000 2.926 321 T HA 0.525 4.856 4.350 -0.032 0.000 0.289 321 T C 1.402 176.211 174.700 0.182 0.000 1.054 321 T CA 0.216 62.415 62.100 0.166 0.000 1.015 321 T CB 1.754 70.767 68.868 0.242 0.000 1.167 321 T HN 1.289 nan 8.240 nan 0.000 0.526 322 L N 1.313 122.595 121.223 0.100 0.000 2.137 322 L HA -0.133 4.187 4.340 -0.032 0.000 0.213 322 L C 2.358 179.266 176.870 0.063 0.000 1.085 322 L CA 1.916 56.792 54.840 0.060 0.000 0.760 322 L CB -0.648 41.429 42.059 0.030 0.000 0.893 322 L HN 0.744 nan 8.230 nan 0.000 0.434 323 Q N -1.741 118.102 119.800 0.071 0.000 2.172 323 Q HA -0.208 4.113 4.340 -0.032 0.000 0.200 323 Q C 1.966 177.928 176.000 -0.065 0.000 0.964 323 Q CA 1.511 57.304 55.803 -0.017 0.000 0.855 323 Q CB -0.013 28.679 28.738 -0.077 0.000 0.918 323 Q HN 0.705 nan 8.270 nan 0.000 0.444 324 H N -0.820 118.217 119.070 -0.054 0.000 2.395 324 H HA 0.045 4.581 4.556 -0.033 0.000 0.299 324 H C 1.840 177.161 175.328 -0.012 0.000 1.070 324 H CA 1.301 57.285 56.048 -0.106 0.000 1.356 324 H CB -0.134 29.547 29.762 -0.135 0.000 1.401 324 H HN 0.353 nan 8.280 nan 0.000 0.524 325 A N 1.078 123.992 122.820 0.157 0.000 1.933 325 A HA -0.189 4.112 4.320 -0.032 0.000 0.218 325 A C 2.156 179.829 177.584 0.148 0.000 1.175 325 A CA 1.637 53.762 52.037 0.146 0.000 0.628 325 A CB -0.169 18.867 19.000 0.061 0.000 0.814 325 A HN 0.288 nan 8.150 nan 0.000 0.444 326 E N -0.011 120.230 120.200 0.067 0.000 2.051 326 E HA -0.144 4.187 4.350 -0.032 0.000 0.192 326 E C 2.099 178.707 176.600 0.013 0.000 0.991 326 E CA 0.969 57.384 56.400 0.025 0.000 0.799 326 E CB -0.347 29.348 29.700 -0.008 0.000 0.748 326 E HN 0.557 nan 8.360 nan 0.000 0.449 327 I N 0.879 121.445 120.570 -0.007 0.000 2.163 327 I HA -0.267 3.884 4.170 -0.032 0.000 0.243 327 I C 2.411 178.545 176.117 0.029 0.000 1.085 327 I CA 1.015 62.294 61.300 -0.035 0.000 1.347 327 I CB -1.334 36.596 38.000 -0.116 0.000 1.044 327 I HN 0.050 nan 8.210 nan 0.000 0.408 328 F N 2.098 122.020 119.950 -0.046 0.000 2.043 328 F HA -0.256 4.253 4.527 -0.031 0.000 0.297 328 F C 2.462 178.262 175.800 -0.001 0.000 1.121 328 F CA 1.791 59.789 58.000 -0.002 0.000 1.199 328 F CB -0.748 38.288 39.000 0.060 0.000 0.968 328 F HN -0.076 nan 8.300 nan 0.000 0.478 329 L N 0.033 121.160 121.223 -0.160 0.000 2.079 329 L HA -0.270 4.050 4.340 -0.032 0.000 0.210 329 L C 2.441 179.192 176.870 -0.198 0.000 1.081 329 L CA 1.851 56.535 54.840 -0.260 0.000 0.752 329 L CB -0.764 41.251 42.059 -0.073 0.000 0.896 329 L HN 0.181 nan 8.230 nan 0.000 0.433 330 K N -0.477 119.853 120.400 -0.117 0.000 2.217 330 K HA -0.073 4.228 4.320 -0.032 0.000 0.202 330 K C 1.735 178.278 176.600 -0.094 0.000 1.051 330 K CA 0.738 56.974 56.287 -0.085 0.000 0.952 330 K CB -0.078 32.388 32.500 -0.057 0.000 0.736 330 K HN 0.318 nan 8.250 nan 0.000 0.453 331 N N 0.804 119.430 118.700 -0.123 0.000 2.416 331 N HA 0.007 4.727 4.740 -0.032 0.000 0.177 331 N C 0.350 175.788 175.510 -0.119 0.000 1.036 331 N CA 0.284 53.276 53.050 -0.097 0.000 0.901 331 N CB 0.114 38.565 38.487 -0.061 0.000 0.976 331 N HN 0.100 nan 8.380 nan 0.000 0.444 332 L N 1.535 122.622 121.223 -0.226 0.000 2.578 332 L HA -0.094 4.227 4.340 -0.032 0.000 0.279 332 L C 1.249 178.092 176.870 -0.046 0.000 1.227 332 L CA 0.592 55.326 54.840 -0.176 0.000 0.900 332 L CB 0.492 42.395 42.059 -0.261 0.000 1.144 332 L HN -0.017 nan 8.230 nan 0.000 0.496 333 K N 2.212 122.620 120.400 0.013 0.000 2.436 333 K HA 0.119 4.420 4.320 -0.032 0.000 0.198 333 K C 1.178 177.805 176.600 0.044 0.000 1.174 333 K CA -0.176 56.124 56.287 0.022 0.000 0.951 333 K CB 0.420 32.929 32.500 0.016 0.000 1.040 333 K HN 0.460 nan 8.250 nan 0.000 0.536 334 L N 0.175 121.451 121.223 0.088 0.000 2.269 334 L HA 0.327 4.648 4.340 -0.032 0.000 0.200 334 L C -0.039 176.854 176.870 0.037 0.000 1.069 334 L CA 0.932 55.802 54.840 0.051 0.000 0.804 334 L CB -0.032 42.052 42.059 0.042 0.000 0.987 334 L HN -0.038 nan 8.230 nan 0.000 0.468 335 F N 1.012 120.952 119.950 -0.017 0.000 2.506 335 F HA 0.143 4.651 4.527 -0.031 0.000 0.351 335 F C 0.829 176.620 175.800 -0.015 0.000 1.136 335 F CA 0.358 58.356 58.000 -0.004 0.000 1.298 335 F CB 0.537 39.532 39.000 -0.008 0.000 1.145 335 F HN -0.135 nan 8.300 nan 0.000 0.593 336 T N 4.460 119.108 114.554 0.157 0.000 2.797 336 T HA 0.455 4.786 4.350 -0.032 0.000 0.279 336 T C -0.196 174.564 174.700 0.099 0.000 0.991 336 T CA -0.705 61.451 62.100 0.094 0.000 0.979 336 T CB 0.704 69.608 68.868 0.061 0.000 0.943 336 T HN 0.272 nan 8.240 nan 0.000 0.444 337 L N 3.136 124.395 121.223 0.060 0.000 2.410 337 L HA 0.611 4.931 4.340 -0.032 0.000 0.273 337 L C 0.442 177.337 176.870 0.041 0.000 1.144 337 L CA -0.177 54.689 54.840 0.043 0.000 0.863 337 L CB 0.155 42.223 42.059 0.015 0.000 1.140 337 L HN 0.788 nan 8.230 nan 0.000 0.463 338 A N 3.057 125.899 122.820 0.036 0.000 2.597 338 A HA 0.387 4.688 4.320 -0.032 0.000 0.292 338 A C -0.127 177.454 177.584 -0.006 0.000 1.057 338 A CA -0.613 51.435 52.037 0.018 0.000 0.674 338 A CB 1.175 20.186 19.000 0.018 0.000 1.278 338 A HN 0.747 nan 8.150 nan 0.000 0.416 339 E N 0.294 120.479 120.200 -0.025 0.000 2.472 339 E HA 0.092 4.423 4.350 -0.032 0.000 0.196 339 E C 0.755 177.298 176.600 -0.096 0.000 1.033 339 E CA 0.681 57.061 56.400 -0.034 0.000 0.886 339 E CB 0.432 30.129 29.700 -0.005 0.000 0.944 339 E HN 0.727 nan 8.360 nan 0.000 0.492 340 S N 0.990 116.560 115.700 -0.217 0.000 2.707 340 S HA 0.614 5.065 4.470 -0.032 0.000 0.276 340 S C -0.017 174.397 174.600 -0.310 0.000 1.179 340 S CA -0.953 56.967 58.200 -0.466 0.000 0.992 340 S CB 0.967 63.398 63.200 -1.280 0.000 1.030 340 S HN 0.238 nan 8.310 nan 0.000 0.554 341 L N -3.636 117.404 121.223 -0.305 0.000 2.472 341 L HA 0.853 5.174 4.340 -0.032 0.000 0.260 341 L C 0.265 177.103 176.870 -0.054 0.000 0.963 341 L CA -0.565 54.214 54.840 -0.102 0.000 0.829 341 L CB 1.394 43.458 42.059 0.009 0.000 1.348 341 L HN 1.050 nan 8.230 nan 0.000 0.408 342 G N 1.054 109.856 108.800 0.003 0.000 2.336 342 G HA2 -0.090 3.851 3.960 -0.032 0.000 0.194 342 G HA3 -0.090 3.851 3.960 -0.032 0.000 0.194 342 G C 0.452 175.420 174.900 0.112 0.000 0.999 342 G CA -0.187 44.937 45.100 0.041 0.000 0.669 342 G HN 1.221 nan 8.290 nan 0.000 0.482 343 G N -0.279 108.582 108.800 0.101 0.000 2.631 343 G HA2 0.401 4.341 3.960 -0.032 0.000 0.271 343 G HA3 0.401 4.341 3.960 -0.032 0.000 0.271 343 G C 0.743 175.817 174.900 0.290 0.000 1.302 343 G CA 0.102 45.255 45.100 0.089 0.000 1.002 343 G HN 0.106 nan 8.290 nan 0.000 0.519 344 F N -0.580 119.453 119.950 0.138 0.000 2.661 344 F HA 0.196 4.706 4.527 -0.028 0.000 0.298 344 F C 1.492 177.319 175.800 0.044 0.000 1.137 344 F CA -0.039 58.010 58.000 0.080 0.000 1.454 344 F CB -0.334 38.688 39.000 0.037 0.000 1.103 344 F HN 0.367 nan 8.300 nan 0.000 0.577 345 E N 0.114 120.452 120.200 0.229 0.000 2.249 345 E HA 0.253 4.583 4.350 -0.032 0.000 0.280 345 E C -0.382 176.241 176.600 0.038 0.000 1.016 345 E CA -0.234 56.225 56.400 0.098 0.000 0.830 345 E CB 0.851 30.606 29.700 0.092 0.000 1.081 345 E HN -0.111 nan 8.360 nan 0.000 0.395 346 S N 4.029 119.660 115.700 -0.116 0.000 2.499 346 S HA 0.282 4.733 4.470 -0.032 0.000 0.275 346 S C -0.252 174.285 174.600 -0.106 0.000 1.257 346 S CA -0.464 57.589 58.200 -0.245 0.000 1.050 346 S CB 0.163 62.854 63.200 -0.849 0.000 0.937 346 S HN 0.359 nan 8.310 nan 0.000 0.490 347 L N 2.179 123.483 121.223 0.135 0.000 2.322 347 L HA 0.922 5.243 4.340 -0.032 0.000 0.269 347 L C -0.023 177.082 176.870 0.391 0.000 1.012 347 L CA -0.985 53.993 54.840 0.229 0.000 0.815 347 L CB 1.548 43.674 42.059 0.112 0.000 1.295 347 L HN 0.629 nan 8.230 nan 0.000 0.438 348 A N 1.234 124.214 122.820 0.266 0.000 2.449 348 A HA 0.741 5.041 4.320 -0.032 0.000 0.302 348 A C -1.202 176.427 177.584 0.076 0.000 1.048 348 A CA -0.419 51.721 52.037 0.172 0.000 0.708 348 A CB 2.043 21.098 19.000 0.092 0.000 1.274 348 A HN 0.757 nan 8.150 nan 0.000 0.410 349 E N 1.664 121.886 120.200 0.036 0.000 2.356 349 E HA 0.539 4.870 4.350 -0.032 0.000 0.275 349 E C -2.189 174.385 176.600 -0.043 0.000 0.904 349 E CA -0.614 55.785 56.400 -0.002 0.000 0.757 349 E CB 1.922 31.619 29.700 -0.006 0.000 1.232 349 E HN 0.654 nan 8.360 nan 0.000 0.442 350 L N 6.132 127.328 121.223 -0.044 0.000 2.356 350 L HA 0.403 4.724 4.340 -0.032 0.000 0.264 350 L C -2.202 174.627 176.870 -0.068 0.000 1.029 350 L CA -1.907 52.889 54.840 -0.072 0.000 0.897 350 L CB 1.388 43.421 42.059 -0.044 0.000 1.256 350 L HN 0.466 nan 8.230 nan 0.000 0.444 351 P HA -0.236 nan 4.420 nan 0.000 0.217 351 P C 1.403 178.663 177.300 -0.067 0.000 1.148 351 P CA 1.621 64.678 63.100 -0.072 0.000 0.834 351 P CB 0.228 31.866 31.700 -0.103 0.000 0.783 352 A N -0.155 122.612 122.820 -0.087 0.000 2.024 352 A HA -0.142 4.159 4.320 -0.032 0.000 0.220 352 A C 1.697 179.260 177.584 -0.035 0.000 1.164 352 A CA 1.661 53.657 52.037 -0.070 0.000 0.643 352 A CB -1.256 17.702 19.000 -0.071 0.000 0.806 352 A HN 0.424 nan 8.150 nan 0.000 0.451 353 I N -5.366 115.187 120.570 -0.028 0.000 3.241 353 I HA 0.565 4.715 4.170 -0.032 0.000 0.333 353 I C -0.437 175.676 176.117 -0.006 0.000 1.534 353 I CA -0.413 60.879 61.300 -0.013 0.000 0.979 353 I CB 0.025 38.018 38.000 -0.012 0.000 1.497 353 I HN 0.065 nan 8.210 nan 0.000 0.530 368 G N -0.133 108.747 108.800 0.133 0.000 2.605 368 G HA2 0.661 4.602 3.960 -0.032 0.000 0.296 368 G HA3 0.661 4.602 3.960 -0.032 0.000 0.296 368 G C -1.415 173.429 174.900 -0.093 0.000 1.304 368 G CA -0.777 44.379 45.100 0.093 0.000 0.941 368 G HN 0.372 nan 8.290 nan 0.000 0.475 369 I N 1.039 121.378 120.570 -0.385 0.000 2.692 369 I HA 0.208 4.359 4.170 -0.032 0.000 0.284 369 I C 1.360 177.317 176.117 -0.266 0.000 1.159 369 I CA -0.580 60.329 61.300 -0.652 0.000 1.423 369 I CB 0.594 38.185 38.000 -0.683 0.000 1.380 369 I HN 0.488 nan 8.210 nan 0.000 0.580 370 S N 2.274 117.870 115.700 -0.175 0.000 2.561 370 S HA -0.025 4.426 4.470 -0.032 0.000 0.294 370 S C 0.323 174.877 174.600 -0.077 0.000 1.294 370 S CA -0.316 57.855 58.200 -0.047 0.000 1.055 370 S CB 0.105 63.365 63.200 0.100 0.000 0.819 370 S HN 0.658 nan 8.310 nan 0.000 0.503 371 D N 0.836 121.214 120.400 -0.037 0.000 2.363 371 D HA 0.072 4.692 4.640 -0.032 0.000 0.226 371 D C 1.340 177.620 176.300 -0.033 0.000 1.020 371 D CA 0.809 54.787 54.000 -0.037 0.000 0.892 371 D CB -0.036 40.758 40.800 -0.009 0.000 0.900 371 D HN 0.689 nan 8.370 nan 0.000 0.531 372 T N -0.631 113.910 114.554 -0.022 0.000 3.054 372 T HA 0.148 4.479 4.350 -0.032 0.000 0.255 372 T C 0.344 174.947 174.700 -0.162 0.000 1.035 372 T CA -0.456 61.635 62.100 -0.015 0.000 0.941 372 T CB -0.104 68.817 68.868 0.088 0.000 1.026 372 T HN 0.100 nan 8.240 nan 0.000 0.533 373 L N 2.387 123.436 121.223 -0.291 0.000 2.319 373 L HA 0.594 4.915 4.340 -0.032 0.000 0.280 373 L C -1.140 175.421 176.870 -0.515 0.000 1.099 373 L CA -0.483 53.986 54.840 -0.619 0.000 0.828 373 L CB 0.505 42.183 42.059 -0.634 0.000 1.150 373 L HN 0.178 nan 8.230 nan 0.000 0.442 374 I N 5.797 125.938 120.570 -0.715 0.000 2.436 374 I HA 0.432 4.583 4.170 -0.032 0.000 0.289 374 I C -0.406 175.421 176.117 -0.483 0.000 1.010 374 I CA -0.671 60.265 61.300 -0.607 0.000 1.098 374 I CB 1.911 39.392 38.000 -0.865 0.000 1.266 374 I HN 0.621 nan 8.210 nan 0.000 0.434 375 R N 7.310 127.677 120.500 -0.221 0.000 2.338 375 R HA 0.713 5.033 4.340 -0.032 0.000 0.317 375 R C -1.747 174.572 176.300 0.031 0.000 0.968 375 R CA -0.503 55.548 56.100 -0.083 0.000 0.849 375 R CB 1.108 31.371 30.300 -0.062 0.000 1.128 375 R HN 0.619 nan 8.270 nan 0.000 0.448 376 L N 2.628 123.927 121.223 0.128 0.000 2.329 376 L HA 0.402 4.722 4.340 -0.032 0.000 0.279 376 L C -0.117 176.889 176.870 0.226 0.000 1.014 376 L CA -0.850 54.130 54.840 0.233 0.000 0.814 376 L CB 2.081 44.340 42.059 0.332 0.000 1.257 376 L HN 0.595 nan 8.230 nan 0.000 0.424 377 S N 2.407 118.243 115.700 0.228 0.000 2.512 377 S HA 0.378 4.828 4.470 -0.032 0.000 0.291 377 S C -0.295 174.432 174.600 0.213 0.000 1.151 377 S CA -0.603 57.701 58.200 0.172 0.000 1.120 377 S CB 0.237 63.498 63.200 0.102 0.000 1.029 377 S HN 0.315 nan 8.310 nan 0.000 0.485 378 V N 5.366 125.427 119.914 0.245 0.000 2.529 378 V HA 0.341 4.442 4.120 -0.032 0.000 0.292 378 V C 1.531 177.795 176.094 0.285 0.000 1.028 378 V CA 0.280 62.718 62.300 0.230 0.000 1.074 378 V CB 0.301 32.259 31.823 0.225 0.000 0.958 378 V HN 0.842 nan 8.190 nan 0.000 0.481 379 G N 3.785 112.671 108.800 0.143 0.000 2.582 379 G HA2 0.456 4.396 3.960 -0.032 0.000 0.232 379 G HA3 0.456 4.396 3.960 -0.032 0.000 0.232 379 G C 0.264 175.166 174.900 0.003 0.000 1.458 379 G CA -0.804 44.401 45.100 0.175 0.000 1.062 379 G HN 0.647 nan 8.290 nan 0.000 0.566 380 L N 0.227 121.402 121.223 -0.080 0.000 2.928 380 L HA 0.305 4.625 4.340 -0.032 0.000 0.246 380 L C 0.235 177.023 176.870 -0.137 0.000 1.239 380 L CA -0.136 54.593 54.840 -0.186 0.000 1.035 380 L CB -0.103 41.772 42.059 -0.308 0.000 1.360 380 L HN 0.335 nan 8.230 nan 0.000 0.529 381 E N -0.235 119.902 120.200 -0.105 0.000 2.622 381 E HA 0.117 4.447 4.350 -0.032 0.000 0.255 381 E C -0.140 176.406 176.600 -0.090 0.000 1.313 381 E CA -0.434 55.907 56.400 -0.098 0.000 1.011 381 E CB 0.553 30.187 29.700 -0.110 0.000 1.173 381 E HN 0.006 nan 8.360 nan 0.000 0.601 382 D N 1.470 121.824 120.400 -0.077 0.000 2.371 382 D HA -0.072 4.549 4.640 -0.032 0.000 0.256 382 D C 0.896 177.157 176.300 -0.065 0.000 1.193 382 D CA 0.320 54.280 54.000 -0.066 0.000 0.881 382 D CB 0.855 41.622 40.800 -0.055 0.000 1.143 382 D HN 0.536 nan 8.370 nan 0.000 0.473 383 E N 3.310 123.474 120.200 -0.060 0.000 2.108 383 E HA -0.311 4.019 4.350 -0.032 0.000 0.203 383 E C 1.477 178.033 176.600 -0.073 0.000 1.022 383 E CA 1.545 57.910 56.400 -0.059 0.000 0.823 383 E CB 0.130 29.798 29.700 -0.054 0.000 0.744 383 E HN 0.629 nan 8.360 nan 0.000 0.456 384 E N 0.263 120.423 120.200 -0.067 0.000 2.033 384 E HA -0.270 4.061 4.350 -0.032 0.000 0.199 384 E C 1.740 178.294 176.600 -0.077 0.000 1.011 384 E CA 1.964 58.321 56.400 -0.072 0.000 0.815 384 E CB -0.149 29.521 29.700 -0.049 0.000 0.755 384 E HN 0.344 nan 8.360 nan 0.000 0.451 385 D N 0.492 120.858 120.400 -0.056 0.000 2.178 385 D HA -0.153 4.467 4.640 -0.032 0.000 0.201 385 D C 2.186 178.471 176.300 -0.025 0.000 0.980 385 D CA 0.842 54.817 54.000 -0.041 0.000 0.842 385 D CB -0.208 40.569 40.800 -0.038 0.000 0.948 385 D HN 0.317 nan 8.370 nan 0.000 0.472 386 L N -0.087 121.118 121.223 -0.029 0.000 2.027 386 L HA -0.148 4.172 4.340 -0.032 0.000 0.206 386 L C 2.331 179.223 176.870 0.037 0.000 1.074 386 L CA 0.403 55.283 54.840 0.066 0.000 0.745 386 L CB -0.341 41.742 42.059 0.040 0.000 0.898 386 L HN 0.041 nan 8.230 nan 0.000 0.433 387 L N 0.141 121.260 121.223 -0.173 0.000 2.042 387 L HA -0.229 4.091 4.340 -0.032 0.000 0.210 387 L C 2.534 179.105 176.870 -0.499 0.000 1.076 387 L CA 1.782 56.287 54.840 -0.559 0.000 0.749 387 L CB -0.783 40.916 42.059 -0.600 0.000 0.893 387 L HN 0.276 nan 8.230 nan 0.000 0.432 388 E N -1.261 118.809 120.200 -0.216 0.000 2.152 388 E HA -0.225 4.105 4.350 -0.032 0.000 0.192 388 E C 1.685 178.286 176.600 0.002 0.000 0.983 388 E CA 1.026 57.374 56.400 -0.086 0.000 0.818 388 E CB -0.062 29.614 29.700 -0.040 0.000 0.758 388 E HN 0.493 nan 8.360 nan 0.000 0.467 389 D N 0.939 121.364 120.400 0.041 0.000 2.097 389 D HA -0.115 4.506 4.640 -0.032 0.000 0.197 389 D C 1.940 178.316 176.300 0.126 0.000 0.984 389 D CA 0.860 54.925 54.000 0.108 0.000 0.826 389 D CB 0.010 40.932 40.800 0.204 0.000 0.973 389 D HN 0.051 nan 8.370 nan 0.000 0.460 390 L N 0.064 121.367 121.223 0.133 0.000 2.017 390 L HA -0.147 4.174 4.340 -0.032 0.000 0.208 390 L C 2.240 179.312 176.870 0.337 0.000 1.073 390 L CA 1.641 56.618 54.840 0.228 0.000 0.745 390 L CB -0.587 41.564 42.059 0.154 0.000 0.894 390 L HN 0.129 nan 8.230 nan 0.000 0.432 391 D N -0.580 119.985 120.400 0.275 0.000 2.123 391 D HA -0.264 4.357 4.640 -0.032 0.000 0.196 391 D C 2.224 178.685 176.300 0.268 0.000 0.992 391 D CA 1.169 55.400 54.000 0.386 0.000 0.833 391 D CB -0.012 41.019 40.800 0.386 0.000 0.954 391 D HN 0.202 nan 8.370 nan 0.000 0.455 392 Q N 0.347 120.256 119.800 0.181 0.000 2.050 392 Q HA -0.166 4.155 4.340 -0.032 0.000 0.202 392 Q C 2.043 178.126 176.000 0.138 0.000 0.980 392 Q CA 1.926 57.808 55.803 0.131 0.000 0.840 392 Q CB -0.478 28.311 28.738 0.084 0.000 0.898 392 Q HN 0.320 nan 8.270 nan 0.000 0.424 393 A N 0.947 123.870 122.820 0.173 0.000 1.930 393 A HA -0.077 4.224 4.320 -0.032 0.000 0.217 393 A C 2.341 180.147 177.584 0.370 0.000 1.175 393 A CA 1.098 53.250 52.037 0.192 0.000 0.627 393 A CB -0.613 18.389 19.000 0.004 0.000 0.815 393 A HN 0.409 nan 8.150 nan 0.000 0.443 394 L N -0.688 120.788 121.223 0.422 0.000 2.027 394 L HA -0.183 4.137 4.340 -0.032 0.000 0.206 394 L C 2.592 179.480 176.870 0.030 0.000 1.074 394 L CA 1.633 56.636 54.840 0.271 0.000 0.745 394 L CB -0.392 41.837 42.059 0.282 0.000 0.898 394 L HN 0.325 nan 8.230 nan 0.000 0.433 395 K N -0.080 120.372 120.400 0.087 0.000 2.103 395 K HA -0.175 4.126 4.320 -0.032 0.000 0.207 395 K C 2.172 178.731 176.600 -0.069 0.000 1.048 395 K CA 1.409 57.703 56.287 0.012 0.000 0.930 395 K CB -0.251 32.332 32.500 0.139 0.000 0.716 395 K HN 0.304 nan 8.250 nan 0.000 0.444 396 A N 1.193 124.005 122.820 -0.014 0.000 1.969 396 A HA -0.051 4.250 4.320 -0.032 0.000 0.218 396 A C 2.118 179.628 177.584 -0.123 0.000 1.169 396 A CA 1.635 53.647 52.037 -0.043 0.000 0.635 396 A CB -0.378 18.618 19.000 -0.007 0.000 0.810 396 A HN 0.318 nan 8.150 nan 0.000 0.445 397 A N -1.262 121.466 122.820 -0.154 0.000 2.259 397 A HA 0.201 4.501 4.320 -0.032 0.000 0.208 397 A C 0.361 177.479 177.584 -0.777 0.000 1.201 397 A CA 0.079 51.916 52.037 -0.332 0.000 0.824 397 A CB -0.287 18.607 19.000 -0.177 0.000 0.838 397 A HN 0.547 nan 8.150 nan 0.000 0.485 398 H N -0.431 118.378 119.070 -0.435 0.000 2.895 398 H HA 0.213 4.750 4.556 -0.032 0.000 0.282 398 H C -2.872 172.236 175.328 -0.367 0.000 1.338 398 H CA -1.474 54.205 56.048 -0.615 0.000 1.595 398 H CB 0.559 29.262 29.762 -1.765 0.000 1.771 398 H HN 0.208 nan 8.280 nan 0.000 0.573 399 P HA 0.000 nan 4.420 nan 0.000 0.216 399 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 399 P CB 0.000 31.679 31.700 -0.035 0.000 0.726