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 1d4f_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIEPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.343 176.300 0.072 0.000 2.045 2 D CA 0.000 54.029 54.000 0.049 0.000 0.868 2 D CB 0.000 40.823 40.800 0.039 0.000 0.688 3 K N 1.111 121.557 120.400 0.077 0.000 2.185 3 K HA 0.187 4.508 4.320 0.002 0.000 0.245 3 K C -0.276 176.410 176.600 0.145 0.000 1.035 3 K CA 0.174 56.528 56.287 0.111 0.000 0.847 3 K CB 0.168 32.719 32.500 0.085 0.000 1.056 3 K HN 0.212 nan 8.250 nan 0.000 0.518 4 L N 2.528 123.886 121.223 0.225 0.000 2.325 4 L HA 0.221 4.562 4.340 0.002 0.000 0.279 4 L C -1.233 175.778 176.870 0.235 0.000 1.054 4 L CA -1.736 53.247 54.840 0.239 0.000 0.804 4 L CB 1.551 43.843 42.059 0.388 0.000 1.200 4 L HN 0.646 nan 8.230 nan 0.000 0.436 5 P HA -0.070 nan 4.420 nan 0.000 0.225 5 P C -0.883 176.477 177.300 0.099 0.000 1.156 5 P CA 0.990 64.188 63.100 0.163 0.000 0.787 5 P CB 0.202 32.041 31.700 0.230 0.000 0.802 6 Y N -3.513 116.560 120.300 -0.377 0.000 2.791 6 Y HA 0.548 5.099 4.550 0.002 0.000 0.379 6 Y C -1.647 173.990 175.900 -0.439 0.000 1.168 6 Y CA -1.677 55.898 58.100 -0.875 0.000 1.356 6 Y CB 0.143 38.322 38.460 -0.469 0.000 1.444 6 Y HN -0.298 nan 8.280 nan 0.000 0.515 7 K N 3.428 123.501 120.400 -0.544 0.000 2.535 7 K HA 0.736 5.057 4.320 0.002 0.000 0.253 7 K C -1.730 174.965 176.600 0.158 0.000 0.953 7 K CA -0.462 55.761 56.287 -0.107 0.000 0.863 7 K CB 1.726 34.565 32.500 0.565 0.000 1.111 7 K HN 1.150 nan 8.250 nan 0.000 0.431 8 V N 1.032 120.948 119.914 0.003 0.000 3.078 8 V HA 0.785 4.906 4.120 0.002 0.000 0.311 8 V C 0.873 176.970 176.094 0.006 0.000 1.138 8 V CA -0.229 62.191 62.300 0.200 0.000 1.007 8 V CB 1.423 33.440 31.823 0.324 0.000 1.045 8 V HN 0.712 nan 8.190 nan 0.000 0.432 9 A N 1.427 124.300 122.820 0.089 0.000 1.834 9 A HA -0.023 4.298 4.320 0.002 0.000 0.216 9 A C 1.011 178.602 177.584 0.012 0.000 1.203 9 A CA 2.406 54.445 52.037 0.003 0.000 0.621 9 A CB -0.593 18.486 19.000 0.132 0.000 0.841 9 A HN 1.129 nan 8.150 nan 0.000 0.446 10 D N -2.113 118.334 120.400 0.078 0.000 2.358 10 D HA 0.369 5.010 4.640 0.002 0.000 0.253 10 D C 0.243 176.603 176.300 0.101 0.000 1.288 10 D CA -0.550 53.495 54.000 0.076 0.000 0.950 10 D CB 0.562 41.410 40.800 0.081 0.000 1.197 10 D HN 0.057 nan 8.370 nan 0.000 0.550 11 I N 2.400 123.035 120.570 0.108 0.000 2.623 11 I HA -0.052 4.119 4.170 0.002 0.000 0.261 11 I C 1.917 178.080 176.117 0.077 0.000 1.204 11 I CA 1.413 62.775 61.300 0.102 0.000 1.444 11 I CB 0.231 38.302 38.000 0.119 0.000 1.094 11 I HN 0.533 nan 8.210 nan 0.000 0.451 12 G N -0.612 108.236 108.800 0.081 0.000 3.124 12 G HA2 -0.002 3.959 3.960 0.002 0.000 0.212 12 G HA3 -0.002 3.959 3.960 0.002 0.000 0.212 12 G C 1.044 176.016 174.900 0.120 0.000 1.181 12 G CA -0.082 45.067 45.100 0.083 0.000 0.803 12 G HN 0.278 nan 8.290 nan 0.000 0.529 13 L N 0.270 121.575 121.223 0.137 0.000 2.640 13 L HA 0.426 4.767 4.340 0.002 0.000 0.230 13 L C 2.596 179.567 176.870 0.168 0.000 1.123 13 L CA 0.300 55.262 54.840 0.203 0.000 0.900 13 L CB -0.050 42.124 42.059 0.191 0.000 1.146 13 L HN 0.207 nan 8.230 nan 0.000 0.484 14 A N -0.239 122.640 122.820 0.099 0.000 1.972 14 A HA -0.091 4.230 4.320 0.002 0.000 0.219 14 A C 2.453 180.071 177.584 0.057 0.000 1.169 14 A CA 1.602 53.665 52.037 0.044 0.000 0.635 14 A CB -0.360 18.645 19.000 0.008 0.000 0.810 14 A HN 0.350 nan 8.150 nan 0.000 0.446 15 A N -1.251 121.633 122.820 0.107 0.000 1.873 15 A HA -0.107 4.214 4.320 0.002 0.000 0.215 15 A C 1.973 179.675 177.584 0.197 0.000 1.186 15 A CA 1.562 53.672 52.037 0.120 0.000 0.616 15 A CB -0.892 18.178 19.000 0.118 0.000 0.823 15 A HN 0.906 nan 8.150 nan 0.000 0.442 16 W N 1.339 122.680 121.300 0.067 0.000 2.402 16 W HA 0.026 4.687 4.660 0.002 0.000 0.286 16 W C 1.929 178.521 176.519 0.122 0.000 1.221 16 W CA 1.086 58.490 57.345 0.098 0.000 1.257 16 W CB -0.788 28.742 29.460 0.117 0.000 1.120 16 W HN 0.209 nan 8.180 nan 0.000 0.551 17 G N 0.814 109.565 108.800 -0.081 0.000 2.464 17 G HA2 -0.312 3.649 3.960 0.002 0.000 0.214 17 G HA3 -0.312 3.649 3.960 0.002 0.000 0.214 17 G C 1.615 176.380 174.900 -0.225 0.000 1.218 17 G CA 1.292 46.169 45.100 -0.372 0.000 0.794 17 G HN 0.174 nan 8.290 nan 0.000 0.542 18 R N 1.004 121.444 120.500 -0.100 0.000 2.165 18 R HA -0.151 4.190 4.340 0.002 0.000 0.254 18 R C 2.371 178.648 176.300 -0.039 0.000 1.153 18 R CA 2.016 58.078 56.100 -0.063 0.000 0.971 18 R CB -0.703 29.585 30.300 -0.020 0.000 0.878 18 R HN 0.431 nan 8.270 nan 0.000 0.449 19 K N -0.964 119.445 120.400 0.015 0.000 1.969 19 K HA -0.088 4.233 4.320 0.002 0.000 0.216 19 K C 2.002 178.612 176.600 0.017 0.000 1.048 19 K CA 1.655 57.977 56.287 0.058 0.000 0.948 19 K CB -0.458 32.144 32.500 0.170 0.000 0.726 19 K HN 0.282 nan 8.250 nan 0.000 0.442 20 A N 1.452 124.259 122.820 -0.021 0.000 1.997 20 A HA -0.201 4.120 4.320 0.002 0.000 0.221 20 A C 2.087 179.609 177.584 -0.104 0.000 1.172 20 A CA 1.527 53.519 52.037 -0.074 0.000 0.645 20 A CB -0.700 18.144 19.000 -0.260 0.000 0.813 20 A HN 0.252 nan 8.150 nan 0.000 0.454 21 L N -1.174 119.970 121.223 -0.133 0.000 2.131 21 L HA -0.114 4.227 4.340 0.002 0.000 0.206 21 L C 1.900 178.741 176.870 -0.049 0.000 1.087 21 L CA 1.223 56.000 54.840 -0.105 0.000 0.767 21 L CB -0.527 41.457 42.059 -0.125 0.000 0.917 21 L HN 0.279 nan 8.230 nan 0.000 0.441 22 D N 0.180 120.562 120.400 -0.030 0.000 2.178 22 D HA -0.122 4.519 4.640 0.002 0.000 0.202 22 D C 2.241 178.544 176.300 0.004 0.000 0.974 22 D CA 1.027 55.022 54.000 -0.009 0.000 0.841 22 D CB 0.116 40.917 40.800 0.002 0.000 0.953 22 D HN 0.268 nan 8.370 nan 0.000 0.478 23 I N 0.468 121.044 120.570 0.010 0.000 2.353 23 I HA -0.134 4.037 4.170 0.002 0.000 0.248 23 I C 2.330 178.461 176.117 0.024 0.000 1.119 23 I CA 0.725 62.039 61.300 0.023 0.000 1.417 23 I CB -0.551 37.472 38.000 0.037 0.000 1.078 23 I HN -0.087 nan 8.210 nan 0.000 0.421 24 A N 0.925 123.754 122.820 0.015 0.000 1.929 24 A HA -0.161 4.160 4.320 0.002 0.000 0.216 24 A C 2.205 179.811 177.584 0.037 0.000 1.176 24 A CA 1.147 53.200 52.037 0.026 0.000 0.628 24 A CB -0.512 18.494 19.000 0.009 0.000 0.816 24 A HN 0.393 nan 8.150 nan 0.000 0.444 25 E N -0.145 120.068 120.200 0.022 0.000 2.097 25 E HA -0.250 4.101 4.350 0.002 0.000 0.196 25 E C 1.871 178.494 176.600 0.039 0.000 1.000 25 E CA 1.335 57.750 56.400 0.026 0.000 0.804 25 E CB -0.318 29.388 29.700 0.009 0.000 0.740 25 E HN 0.743 nan 8.360 nan 0.000 0.454 26 N N 0.170 118.890 118.700 0.034 0.000 2.272 26 N HA -0.174 4.567 4.740 0.002 0.000 0.185 26 N C 1.402 176.948 175.510 0.061 0.000 1.014 26 N CA 0.606 53.677 53.050 0.035 0.000 0.870 26 N CB 0.219 38.720 38.487 0.023 0.000 0.975 26 N HN 0.140 nan 8.380 nan 0.000 0.433 27 E N -0.284 119.968 120.200 0.087 0.000 2.472 27 E HA 0.090 4.441 4.350 0.002 0.000 0.196 27 E C -0.090 176.662 176.600 0.254 0.000 1.033 27 E CA 0.193 56.688 56.400 0.158 0.000 0.886 27 E CB 0.475 30.258 29.700 0.138 0.000 0.944 27 E HN 0.429 nan 8.360 nan 0.000 0.492 28 M N 1.392 121.085 119.600 0.154 0.000 2.480 28 M HA 0.211 4.692 4.480 0.002 0.000 0.320 28 M C -2.095 174.258 176.300 0.087 0.000 1.141 28 M CA -1.743 53.638 55.300 0.136 0.000 1.102 28 M CB 1.162 33.817 32.600 0.092 0.000 1.249 28 M HN -0.227 nan 8.290 nan 0.000 0.446 29 P HA -0.055 nan 4.420 nan 0.000 0.215 29 P C 1.595 178.803 177.300 -0.154 0.000 1.157 29 P CA 1.283 64.357 63.100 -0.044 0.000 0.859 29 P CB 0.100 31.774 31.700 -0.043 0.000 0.786 30 G N 0.307 108.902 108.800 -0.341 0.000 2.440 30 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 30 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 30 G C 1.610 176.488 174.900 -0.035 0.000 1.154 30 G CA 0.540 45.486 45.100 -0.257 0.000 0.767 30 G HN 0.192 nan 8.290 nan 0.000 0.552 31 L N -0.082 121.160 121.223 0.032 0.000 1.989 31 L HA -0.118 4.223 4.340 0.002 0.000 0.211 31 L C 3.127 180.019 176.870 0.037 0.000 1.071 31 L CA 1.191 56.070 54.840 0.064 0.000 0.749 31 L CB -0.340 41.777 42.059 0.096 0.000 0.890 31 L HN 0.206 nan 8.230 nan 0.000 0.431 32 M N -0.830 118.780 119.600 0.017 0.000 2.149 32 M HA -0.210 4.271 4.480 0.002 0.000 0.261 32 M C 2.238 178.536 176.300 -0.004 0.000 1.064 32 M CA 1.471 56.775 55.300 0.006 0.000 1.102 32 M CB -1.480 31.119 32.600 -0.001 0.000 1.369 32 M HN 0.141 nan 8.290 nan 0.000 0.408 33 R N 0.430 120.919 120.500 -0.019 0.000 2.189 33 R HA 0.011 4.352 4.340 0.002 0.000 0.218 33 R C 1.784 178.091 176.300 0.012 0.000 1.074 33 R CA 1.122 57.205 56.100 -0.027 0.000 0.991 33 R CB -0.286 29.981 30.300 -0.056 0.000 0.883 33 R HN 0.220 nan 8.270 nan 0.000 0.457 34 M N -0.496 119.148 119.600 0.073 0.000 2.288 34 M HA 0.065 4.545 4.480 0.002 0.000 0.266 34 M C 1.923 178.332 176.300 0.181 0.000 1.072 34 M CA 1.280 56.705 55.300 0.207 0.000 1.132 34 M CB -0.556 32.148 32.600 0.173 0.000 1.386 34 M HN 0.123 nan 8.290 nan 0.000 0.432 35 R N 0.852 121.399 120.500 0.078 0.000 2.057 35 R HA -0.122 4.219 4.340 0.002 0.000 0.229 35 R C 1.658 177.962 176.300 0.005 0.000 1.136 35 R CA 1.419 57.548 56.100 0.048 0.000 0.952 35 R CB -0.331 29.983 30.300 0.023 0.000 0.848 35 R HN 0.532 nan 8.270 nan 0.000 0.430 36 E N 0.046 120.232 120.200 -0.024 0.000 2.405 36 E HA -0.112 4.239 4.350 0.002 0.000 0.194 36 E C 1.085 177.615 176.600 -0.116 0.000 1.149 36 E CA 0.617 56.984 56.400 -0.054 0.000 0.933 36 E CB 0.190 29.861 29.700 -0.047 0.000 1.028 36 E HN 0.348 nan 8.360 nan 0.000 0.487 37 M N -1.188 118.304 119.600 -0.181 0.000 1.957 37 M HA 0.128 4.609 4.480 0.002 0.000 0.281 37 M C 0.041 175.996 176.300 -0.576 0.000 1.076 37 M CA 0.035 55.070 55.300 -0.442 0.000 1.083 37 M CB 0.977 33.173 32.600 -0.674 0.000 1.933 37 M HN 0.096 nan 8.290 nan 0.000 0.667 38 Y N -0.450 119.855 120.300 0.008 0.000 2.682 38 Y HA 0.306 4.857 4.550 0.002 0.000 0.251 38 Y C 1.916 177.825 175.900 0.015 0.000 1.172 38 Y CA -0.214 57.896 58.100 0.016 0.000 1.186 38 Y CB -0.133 38.339 38.460 0.020 0.000 1.216 38 Y HN 0.098 nan 8.280 nan 0.000 0.540 39 S N -0.214 115.547 115.700 0.102 0.000 2.362 39 S HA -0.086 4.385 4.470 0.002 0.000 0.221 39 S C 2.313 176.948 174.600 0.057 0.000 1.032 39 S CA 0.798 59.039 58.200 0.068 0.000 0.973 39 S CB -0.518 62.702 63.200 0.033 0.000 0.849 39 S HN 0.384 nan 8.310 nan 0.000 0.465 40 A N 2.727 125.571 122.820 0.040 0.000 1.855 40 A HA -0.066 4.255 4.320 0.002 0.000 0.215 40 A C 2.448 180.065 177.584 0.055 0.000 1.191 40 A CA 2.081 54.139 52.037 0.034 0.000 0.613 40 A CB -1.254 17.755 19.000 0.014 0.000 0.829 40 A HN 0.682 nan 8.150 nan 0.000 0.442 41 S N -0.309 115.437 115.700 0.077 0.000 2.507 41 S HA -0.058 4.413 4.470 0.002 0.000 0.235 41 S C 0.617 175.287 174.600 0.115 0.000 0.988 41 S CA 0.713 58.974 58.200 0.101 0.000 0.944 41 S CB -0.578 62.706 63.200 0.140 0.000 0.762 41 S HN 0.499 nan 8.310 nan 0.000 0.526 42 K N 1.578 122.048 120.400 0.117 0.000 4.444 42 K HA -0.121 4.200 4.320 0.002 0.000 0.281 42 K C -2.068 174.602 176.600 0.117 0.000 0.817 42 K CA 0.672 57.021 56.287 0.104 0.000 0.793 42 K CB -1.186 31.360 32.500 0.076 0.000 1.784 42 K HN 0.450 nan 8.250 nan 0.000 0.424 43 P HA -0.132 nan 4.420 nan 0.000 0.226 43 P C 0.825 178.227 177.300 0.170 0.000 1.153 43 P CA 0.966 64.140 63.100 0.125 0.000 0.777 43 P CB 0.225 31.952 31.700 0.046 0.000 0.794 44 L N -1.480 119.806 121.223 0.106 0.000 2.685 44 L HA 0.165 4.506 4.340 0.002 0.000 0.233 44 L C 1.271 178.159 176.870 0.030 0.000 1.173 44 L CA -0.400 54.465 54.840 0.041 0.000 0.961 44 L CB -0.318 41.693 42.059 -0.081 0.000 1.217 44 L HN -0.121 nan 8.230 nan 0.000 0.478 45 K N 1.302 121.796 120.400 0.156 0.000 2.455 45 K HA -0.028 4.293 4.320 0.002 0.000 0.269 45 K C 1.152 177.899 176.600 0.245 0.000 0.972 45 K CA 1.041 57.419 56.287 0.152 0.000 0.938 45 K CB 0.312 32.904 32.500 0.153 0.000 0.931 45 K HN 0.295 nan 8.250 nan 0.000 0.507 46 G N 0.640 109.536 108.800 0.159 0.000 2.361 46 G HA2 -0.244 3.717 3.960 0.002 0.000 0.294 46 G HA3 -0.244 3.717 3.960 0.002 0.000 0.294 46 G C -0.006 174.959 174.900 0.109 0.000 1.004 46 G CA 0.896 46.122 45.100 0.210 0.000 0.870 46 G HN 0.770 nan 8.290 nan 0.000 0.510 47 A N -0.113 122.520 122.820 -0.312 0.000 2.330 47 A HA 0.861 5.182 4.320 0.002 0.000 0.327 47 A C 0.501 177.758 177.584 -0.545 0.000 1.155 47 A CA -0.742 50.740 52.037 -0.925 0.000 0.803 47 A CB 0.967 19.325 19.000 -1.070 0.000 1.208 47 A HN 0.400 nan 8.150 nan 0.000 0.477 48 R N 2.848 122.951 120.500 -0.661 0.000 2.443 48 R HA 0.327 4.668 4.340 0.002 0.000 0.287 48 R C -1.261 174.700 176.300 -0.565 0.000 1.425 48 R CA -0.148 55.509 56.100 -0.738 0.000 1.300 48 R CB 0.759 30.260 30.300 -1.332 0.000 1.129 48 R HN 0.706 nan 8.270 nan 0.000 0.577 49 I N 1.659 122.153 120.570 -0.127 0.000 2.395 49 I HA 0.321 4.492 4.170 0.002 0.000 0.289 49 I C 0.410 176.633 176.117 0.177 0.000 1.023 49 I CA -0.347 60.937 61.300 -0.026 0.000 1.350 49 I CB 1.564 39.546 38.000 -0.030 0.000 1.409 49 I HN 0.394 nan 8.210 nan 0.000 0.507 50 A N 5.139 127.971 122.820 0.020 0.000 2.310 50 A HA 0.791 5.112 4.320 0.002 0.000 0.304 50 A C -0.066 177.311 177.584 -0.345 0.000 1.231 50 A CA -0.426 51.557 52.037 -0.090 0.000 0.799 50 A CB 0.910 19.881 19.000 -0.047 0.000 1.162 50 A HN 0.842 nan 8.150 nan 0.000 0.486 51 G N -0.207 108.171 108.800 -0.704 0.000 2.482 51 G HA2 0.501 4.462 3.960 0.002 0.000 0.317 51 G HA3 0.501 4.462 3.960 0.002 0.000 0.317 51 G C -1.103 173.144 174.900 -1.088 0.000 1.241 51 G CA -0.419 44.090 45.100 -0.986 0.000 0.967 51 G HN 0.820 nan 8.290 nan 0.000 0.482 52 C N 2.348 121.238 119.300 -0.683 0.000 2.294 52 C HA 0.815 5.276 4.460 0.002 0.000 0.319 52 C C -0.428 174.342 174.990 -0.367 0.000 1.164 52 C CA -0.443 58.282 59.018 -0.489 0.000 1.497 52 C CB -1.558 26.006 27.740 -0.292 0.000 2.061 52 C HN 0.642 nan 8.230 nan 0.000 0.438 53 L N 5.725 126.770 121.223 -0.295 0.000 2.549 53 L HA 0.425 4.766 4.340 0.002 0.000 0.259 53 L C -0.496 176.400 176.870 0.045 0.000 0.934 53 L CA -0.356 54.394 54.840 -0.151 0.000 0.865 53 L CB 1.398 43.505 42.059 0.080 0.000 1.352 53 L HN 0.618 nan 8.230 nan 0.000 0.410 54 H N 5.036 124.213 119.070 0.179 0.000 3.254 54 H HA -0.044 4.512 4.556 0.001 0.000 0.253 54 H C 0.276 175.730 175.328 0.209 0.000 0.853 54 H CA 0.138 56.283 56.048 0.161 0.000 1.404 54 H CB 0.178 29.998 29.762 0.097 0.000 1.483 54 H HN 0.421 nan 8.280 nan 0.000 0.522 55 M N 4.340 124.125 119.600 0.308 0.000 2.982 55 M HA -0.040 4.441 4.480 0.002 0.000 0.293 55 M C 0.558 176.951 176.300 0.155 0.000 1.611 55 M CA 0.577 56.013 55.300 0.226 0.000 1.576 55 M CB -1.052 31.689 32.600 0.235 0.000 1.555 55 M HN 0.729 nan 8.290 nan 0.000 0.485 56 T N -1.157 113.475 114.554 0.131 0.000 2.841 56 T HA 0.468 4.819 4.350 0.002 0.000 0.276 56 T C 1.160 175.865 174.700 0.008 0.000 1.003 56 T CA -0.943 61.214 62.100 0.095 0.000 0.995 56 T CB 1.405 70.353 68.868 0.134 0.000 1.260 56 T HN 0.180 nan 8.240 nan 0.000 0.581 57 V N 0.985 120.874 119.914 -0.041 0.000 2.490 57 V HA -0.090 4.031 4.120 0.002 0.000 0.250 57 V C 2.607 178.687 176.094 -0.024 0.000 1.061 57 V CA 2.116 64.344 62.300 -0.120 0.000 1.064 57 V CB -1.059 30.658 31.823 -0.176 0.000 0.670 57 V HN 0.878 nan 8.190 nan 0.000 0.461 58 E N -0.281 119.960 120.200 0.069 0.000 2.208 58 E HA -0.114 4.237 4.350 0.002 0.000 0.193 58 E C 2.149 179.017 176.600 0.447 0.000 0.988 58 E CA 1.373 57.885 56.400 0.186 0.000 0.828 58 E CB -0.339 29.422 29.700 0.102 0.000 0.763 58 E HN 0.545 nan 8.360 nan 0.000 0.478 59 T N -0.139 114.568 114.554 0.257 0.000 3.088 59 T HA 0.103 4.454 4.350 0.002 0.000 0.259 59 T C 1.696 176.192 174.700 -0.340 0.000 1.122 59 T CA 0.737 62.808 62.100 -0.048 0.000 1.095 59 T CB 0.099 68.946 68.868 -0.035 0.000 0.930 59 T HN 0.217 nan 8.240 nan 0.000 0.508 60 A N 0.855 123.552 122.820 -0.206 0.000 1.975 60 A HA 0.157 4.478 4.320 0.002 0.000 0.215 60 A C 2.368 179.829 177.584 -0.205 0.000 1.170 60 A CA 0.505 52.381 52.037 -0.268 0.000 0.656 60 A CB -0.491 18.390 19.000 -0.200 0.000 0.821 60 A HN 0.352 nan 8.150 nan 0.000 0.449 61 V N 0.037 119.896 119.914 -0.092 0.000 2.548 61 V HA -0.163 3.958 4.120 0.002 0.000 0.249 61 V C 2.429 178.490 176.094 -0.056 0.000 1.055 61 V CA 1.703 63.977 62.300 -0.042 0.000 1.065 61 V CB -0.567 31.278 31.823 0.038 0.000 0.681 61 V HN 0.621 nan 8.190 nan 0.000 0.462 62 L N 0.113 121.274 121.223 -0.103 0.000 2.023 62 L HA -0.045 4.295 4.340 0.002 0.000 0.205 62 L C 2.214 178.904 176.870 -0.299 0.000 1.073 62 L CA 1.826 56.537 54.840 -0.215 0.000 0.745 62 L CB -0.541 41.141 42.059 -0.628 0.000 0.900 62 L HN 0.163 nan 8.230 nan 0.000 0.435 63 I N 0.025 120.302 120.570 -0.489 0.000 2.151 63 I HA -0.300 3.871 4.170 0.002 0.000 0.243 63 I C 2.299 178.254 176.117 -0.270 0.000 1.080 63 I CA 1.832 62.811 61.300 -0.535 0.000 1.339 63 I CB -0.578 36.945 38.000 -0.796 0.000 1.039 63 I HN 0.441 nan 8.210 nan 0.000 0.409 64 E N -0.142 119.930 120.200 -0.213 0.000 2.347 64 E HA -0.105 4.246 4.350 0.002 0.000 0.196 64 E C 1.931 178.482 176.600 -0.082 0.000 1.008 64 E CA 0.934 57.257 56.400 -0.128 0.000 0.852 64 E CB -0.024 29.609 29.700 -0.111 0.000 0.783 64 E HN 0.461 nan 8.360 nan 0.000 0.505 65 T N 1.219 115.724 114.554 -0.081 0.000 2.978 65 T HA 0.032 4.383 4.350 0.002 0.000 0.262 65 T C 1.898 176.580 174.700 -0.030 0.000 1.063 65 T CA 0.333 62.411 62.100 -0.036 0.000 1.140 65 T CB 0.086 68.944 68.868 -0.017 0.000 0.886 65 T HN 0.085 nan 8.240 nan 0.000 0.470 66 L N 0.555 121.742 121.223 -0.061 0.000 2.109 66 L HA -0.019 4.322 4.340 0.002 0.000 0.207 66 L C 2.485 179.335 176.870 -0.034 0.000 1.086 66 L CA 0.806 55.618 54.840 -0.046 0.000 0.760 66 L CB -0.327 41.703 42.059 -0.049 0.000 0.910 66 L HN 0.140 nan 8.230 nan 0.000 0.437 67 V N -0.244 119.647 119.914 -0.040 0.000 2.548 67 V HA -0.195 3.925 4.120 0.002 0.000 0.249 67 V C 2.652 178.739 176.094 -0.011 0.000 1.055 67 V CA 1.467 63.752 62.300 -0.025 0.000 1.065 67 V CB -0.520 31.283 31.823 -0.034 0.000 0.681 67 V HN 0.445 nan 8.190 nan 0.000 0.462 68 A N 0.094 122.908 122.820 -0.010 0.000 1.877 68 A HA -0.145 4.176 4.320 0.002 0.000 0.216 68 A C 1.838 179.439 177.584 0.028 0.000 1.186 68 A CA 1.556 53.598 52.037 0.007 0.000 0.620 68 A CB -0.544 18.462 19.000 0.009 0.000 0.822 68 A HN 0.439 nan 8.150 nan 0.000 0.443 69 L N -0.154 121.088 121.223 0.032 0.000 2.749 69 L HA 0.162 4.503 4.340 0.002 0.000 0.245 69 L C 1.552 178.444 176.870 0.037 0.000 1.156 69 L CA 0.985 55.857 54.840 0.053 0.000 0.890 69 L CB -1.276 40.805 42.059 0.037 0.000 1.036 69 L HN 0.657 nan 8.230 nan 0.000 0.441 70 G N -1.141 107.672 108.800 0.022 0.000 2.212 70 G HA2 -0.115 3.846 3.960 0.002 0.000 0.255 70 G HA3 -0.115 3.846 3.960 0.002 0.000 0.255 70 G C 0.364 175.261 174.900 -0.005 0.000 1.062 70 G CA 0.166 45.278 45.100 0.020 0.000 0.815 70 G HN 0.691 nan 8.290 nan 0.000 0.497 71 A N -0.708 122.095 122.820 -0.028 0.000 2.261 71 A HA 0.845 5.166 4.320 0.002 0.000 0.323 71 A C 0.221 177.798 177.584 -0.012 0.000 1.107 71 A CA -0.569 51.429 52.037 -0.065 0.000 0.883 71 A CB 0.940 19.882 19.000 -0.096 0.000 1.251 71 A HN 0.303 nan 8.150 nan 0.000 0.502 72 E N 0.530 120.732 120.200 0.003 0.000 2.114 72 E HA 0.454 4.805 4.350 0.002 0.000 0.266 72 E C -1.457 175.293 176.600 0.250 0.000 0.896 72 E CA -0.295 56.188 56.400 0.138 0.000 0.750 72 E CB 1.670 31.498 29.700 0.212 0.000 1.121 72 E HN 0.321 nan 8.360 nan 0.000 0.413 73 V N 4.163 124.183 119.914 0.177 0.000 2.459 73 V HA 0.417 4.538 4.120 0.002 0.000 0.295 73 V C 0.133 176.295 176.094 0.114 0.000 1.029 73 V CA -0.688 61.736 62.300 0.206 0.000 0.874 73 V CB 1.811 33.747 31.823 0.188 0.000 0.985 73 V HN 0.492 nan 8.190 nan 0.000 0.438 74 R N 3.804 124.353 120.500 0.082 0.000 2.435 74 R HA 0.300 4.641 4.340 0.002 0.000 0.308 74 R C -0.993 175.376 176.300 0.115 0.000 0.975 74 R CA -0.354 55.719 56.100 -0.045 0.000 0.867 74 R CB 1.659 31.671 30.300 -0.480 0.000 1.171 74 R HN 0.741 nan 8.270 nan 0.000 0.470 75 W N 1.282 122.576 121.300 -0.010 0.000 2.181 75 W HA 0.404 5.066 4.660 0.003 0.000 0.415 75 W C 0.109 176.646 176.519 0.031 0.000 1.689 75 W CA 0.086 57.425 57.345 -0.009 0.000 1.859 75 W CB 1.920 31.371 29.460 -0.015 0.000 1.425 75 W HN 0.525 nan 8.180 nan 0.000 0.713 76 S N 0.593 116.246 115.700 -0.078 0.000 2.714 76 S HA 0.151 4.622 4.470 0.002 0.000 0.284 76 S C -1.517 173.015 174.600 -0.114 0.000 1.019 76 S CA -0.768 57.387 58.200 -0.075 0.000 0.856 76 S CB 0.935 63.978 63.200 -0.262 0.000 1.075 76 S HN 0.381 nan 8.310 nan 0.000 0.455 77 S N 0.780 116.466 115.700 -0.024 0.000 2.508 77 S HA 0.493 4.964 4.470 0.002 0.000 0.284 77 S C 0.967 175.592 174.600 0.043 0.000 1.192 77 S CA -0.244 57.986 58.200 0.049 0.000 1.070 77 S CB 0.208 63.492 63.200 0.141 0.000 1.004 77 S HN 1.697 nan 8.310 nan 0.000 0.493 78 C N 4.308 123.659 119.300 0.085 0.000 2.271 78 C HA 0.579 5.040 4.460 0.002 0.000 0.364 78 C C 0.171 175.396 174.990 0.392 0.000 1.337 78 C CA -0.967 58.218 59.018 0.278 0.000 1.753 78 C CB -2.377 25.403 27.740 0.065 0.000 2.123 78 C HN 0.694 nan 8.230 nan 0.000 0.577 79 N N 0.761 119.701 118.700 0.400 0.000 2.827 79 N HA 0.140 4.881 4.740 0.002 0.000 0.248 79 N C 0.253 175.747 175.510 -0.027 0.000 1.074 79 N CA -0.427 52.664 53.050 0.068 0.000 1.042 79 N CB 1.200 39.749 38.487 0.104 0.000 1.684 79 N HN 0.418 nan 8.380 nan 0.000 0.542 80 I N -0.670 119.692 120.570 -0.346 0.000 3.176 80 I HA 0.092 4.263 4.170 0.002 0.000 0.275 80 I C -0.281 175.647 176.117 -0.315 0.000 1.298 80 I CA 1.037 62.087 61.300 -0.417 0.000 1.445 80 I CB -0.316 37.289 38.000 -0.658 0.000 1.075 80 I HN 0.184 nan 8.210 nan 0.000 0.482 81 F N 0.819 120.784 119.950 0.025 0.000 2.831 81 F HA 0.203 4.731 4.527 0.002 0.000 0.334 81 F C 2.611 178.432 175.800 0.035 0.000 1.071 81 F CA 0.079 58.099 58.000 0.033 0.000 1.172 81 F CB -0.623 38.388 39.000 0.019 0.000 1.054 81 F HN 0.113 nan 8.300 nan 0.000 0.572 82 S N -0.338 115.459 115.700 0.162 0.000 2.383 82 S HA -0.085 4.386 4.470 0.002 0.000 0.227 82 S C 1.101 175.791 174.600 0.151 0.000 1.026 82 S CA 0.881 59.141 58.200 0.100 0.000 0.981 82 S CB -1.105 62.117 63.200 0.036 0.000 0.818 82 S HN 0.198 nan 8.310 nan 0.000 0.472 83 T N 2.402 117.063 114.554 0.178 0.000 2.882 83 T HA 0.005 4.356 4.350 0.002 0.000 0.330 83 T C -0.170 174.637 174.700 0.177 0.000 1.075 83 T CA 0.636 62.848 62.100 0.186 0.000 1.129 83 T CB 0.070 69.052 68.868 0.190 0.000 1.071 83 T HN 0.519 nan 8.240 nan 0.000 0.531 84 Q N 1.223 121.129 119.800 0.177 0.000 2.464 84 Q HA 0.162 4.503 4.340 0.002 0.000 0.256 84 Q C 0.165 176.300 176.000 0.225 0.000 1.020 84 Q CA -0.606 55.310 55.803 0.189 0.000 0.716 84 Q CB 1.244 30.105 28.738 0.205 0.000 1.230 84 Q HN 0.553 nan 8.270 nan 0.000 0.494 85 D N 1.315 121.824 120.400 0.180 0.000 2.204 85 D HA -0.279 4.362 4.640 0.002 0.000 0.189 85 D C 1.666 178.077 176.300 0.185 0.000 1.006 85 D CA 2.151 56.256 54.000 0.176 0.000 0.855 85 D CB 0.073 40.953 40.800 0.133 0.000 0.946 85 D HN 0.693 nan 8.370 nan 0.000 0.448 86 H N 0.060 119.044 119.070 -0.143 0.000 2.421 86 H HA 0.138 4.695 4.556 0.001 0.000 0.298 86 H C 1.887 177.107 175.328 -0.180 0.000 1.087 86 H CA 1.372 57.285 56.048 -0.225 0.000 1.330 86 H CB -1.089 28.303 29.762 -0.617 0.000 1.388 86 H HN 0.149 nan 8.280 nan 0.000 0.526 87 A N 1.168 123.932 122.820 -0.092 0.000 2.015 87 A HA 0.134 4.455 4.320 0.002 0.000 0.219 87 A C 2.644 180.185 177.584 -0.071 0.000 1.163 87 A CA 1.733 53.648 52.037 -0.204 0.000 0.646 87 A CB -0.864 18.040 19.000 -0.160 0.000 0.806 87 A HN 0.637 nan 8.150 nan 0.000 0.448 88 A N -0.650 122.191 122.820 0.036 0.000 1.984 88 A HA 0.435 4.756 4.320 0.002 0.000 0.214 88 A C 2.357 179.970 177.584 0.048 0.000 1.173 88 A CA 1.279 53.358 52.037 0.069 0.000 0.673 88 A CB -0.660 18.444 19.000 0.174 0.000 0.830 88 A HN 0.866 nan 8.150 nan 0.000 0.453 89 A N 0.099 122.951 122.820 0.054 0.000 1.930 89 A HA 0.227 4.548 4.320 0.002 0.000 0.217 89 A C 2.409 179.972 177.584 -0.034 0.000 1.175 89 A CA 1.818 53.877 52.037 0.038 0.000 0.627 89 A CB -0.767 18.277 19.000 0.074 0.000 0.815 89 A HN 0.881 nan 8.150 nan 0.000 0.443 90 A N -0.139 122.644 122.820 -0.061 0.000 1.872 90 A HA 0.034 4.355 4.320 0.002 0.000 0.214 90 A C 1.884 179.398 177.584 -0.117 0.000 1.187 90 A CA 1.553 53.535 52.037 -0.091 0.000 0.614 90 A CB -0.506 18.422 19.000 -0.119 0.000 0.826 90 A HN 0.355 nan 8.150 nan 0.000 0.442 91 I N 0.510 121.005 120.570 -0.124 0.000 2.286 91 I HA -0.213 3.958 4.170 0.002 0.000 0.248 91 I C 2.839 178.852 176.117 -0.174 0.000 1.115 91 I CA 0.929 62.142 61.300 -0.145 0.000 1.392 91 I CB -1.165 36.747 38.000 -0.146 0.000 1.065 91 I HN 0.327 nan 8.210 nan 0.000 0.418 92 A N -0.201 122.497 122.820 -0.203 0.000 1.902 92 A HA -0.200 4.121 4.320 0.002 0.000 0.217 92 A C 2.412 179.729 177.584 -0.446 0.000 1.181 92 A CA 1.456 53.229 52.037 -0.440 0.000 0.623 92 A CB -0.468 18.212 19.000 -0.533 0.000 0.818 92 A HN 0.280 nan 8.150 nan 0.000 0.443 93 K N -0.397 119.840 120.400 -0.272 0.000 2.097 93 K HA -0.016 4.305 4.320 0.002 0.000 0.205 93 K C 1.897 178.404 176.600 -0.155 0.000 1.050 93 K CA 0.996 57.166 56.287 -0.194 0.000 0.938 93 K CB -0.309 32.124 32.500 -0.113 0.000 0.718 93 K HN 0.408 nan 8.250 nan 0.000 0.442 94 A N 0.411 123.146 122.820 -0.142 0.000 2.277 94 A HA 0.031 4.352 4.320 0.002 0.000 0.208 94 A C 1.240 178.754 177.584 -0.116 0.000 1.202 94 A CA 1.236 53.206 52.037 -0.112 0.000 0.762 94 A CB -0.762 18.172 19.000 -0.109 0.000 0.770 94 A HN 0.498 nan 8.150 nan 0.000 0.487 95 G N -1.567 107.139 108.800 -0.156 0.000 2.162 95 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 95 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 95 G C 0.112 174.932 174.900 -0.133 0.000 0.976 95 G CA 0.389 45.401 45.100 -0.145 0.000 0.655 95 G HN 0.485 nan 8.290 nan 0.000 0.533 96 I N 2.163 122.646 120.570 -0.145 0.000 2.441 96 I HA 0.347 4.518 4.170 0.002 0.000 0.287 96 I C -1.841 174.214 176.117 -0.103 0.000 1.049 96 I CA -2.390 58.850 61.300 -0.100 0.000 1.381 96 I CB 1.262 39.208 38.000 -0.091 0.000 1.409 96 I HN -0.161 nan 8.210 nan 0.000 0.523 97 P HA 0.090 nan 4.420 nan 0.000 0.268 97 P C -1.095 176.193 177.300 -0.020 0.000 1.282 97 P CA 0.026 63.108 63.100 -0.029 0.000 0.880 97 P CB 0.085 31.816 31.700 0.053 0.000 0.971 98 V N 3.493 123.333 119.914 -0.122 0.000 2.628 98 V HA 0.565 4.686 4.120 0.002 0.000 0.306 98 V C -0.357 175.582 176.094 -0.257 0.000 1.045 98 V CA -0.675 61.621 62.300 -0.006 0.000 0.905 98 V CB 1.550 33.436 31.823 0.104 0.000 0.997 98 V HN 0.217 nan 8.190 nan 0.000 0.436 99 F N 2.385 122.489 119.950 0.257 0.000 2.577 99 F HA 0.867 5.395 4.527 0.002 0.000 0.344 99 F C 0.211 176.187 175.800 0.294 0.000 1.145 99 F CA -0.292 57.917 58.000 0.349 0.000 0.996 99 F CB 1.933 40.980 39.000 0.078 0.000 1.248 99 F HN 0.891 nan 8.300 nan 0.000 0.447 100 A N 3.165 126.357 122.820 0.619 0.000 2.606 100 A HA 0.586 4.907 4.320 0.002 0.000 0.303 100 A C -2.138 175.804 177.584 0.596 0.000 0.981 100 A CA -1.035 51.151 52.037 0.248 0.000 0.742 100 A CB 0.022 19.139 19.000 0.194 0.000 1.229 100 A HN 0.941 nan 8.150 nan 0.000 0.401 101 W N 0.688 122.109 121.300 0.202 0.000 3.066 101 W HA 0.738 5.399 4.660 0.002 0.000 0.330 101 W C -0.651 175.981 176.519 0.188 0.000 1.253 101 W CA -0.831 56.618 57.345 0.173 0.000 1.187 101 W CB 1.054 30.604 29.460 0.149 0.000 1.434 101 W HN 0.856 nan 8.180 nan 0.000 0.572 102 K N 1.702 122.324 120.400 0.371 0.000 2.312 102 K HA 0.515 4.836 4.320 0.002 0.000 0.287 102 K C 0.563 177.386 176.600 0.372 0.000 1.062 102 K CA 0.509 56.975 56.287 0.299 0.000 0.934 102 K CB 0.330 32.979 32.500 0.248 0.000 1.027 102 K HN 1.448 nan 8.250 nan 0.000 0.478 103 G N 3.287 112.334 108.800 0.412 0.000 2.526 103 G HA2 -0.181 3.780 3.960 0.002 0.000 0.225 103 G HA3 -0.181 3.780 3.960 0.002 0.000 0.225 103 G C -0.878 174.238 174.900 0.359 0.000 1.120 103 G CA -0.300 45.087 45.100 0.478 0.000 0.904 103 G HN 0.658 nan 8.290 nan 0.000 0.498 104 E N 0.481 120.751 120.200 0.117 0.000 2.250 104 E HA 0.642 4.993 4.350 0.002 0.000 0.269 104 E C 0.879 177.528 176.600 0.082 0.000 1.018 104 E CA -0.265 56.179 56.400 0.074 0.000 0.873 104 E CB 1.098 30.590 29.700 -0.346 0.000 1.134 104 E HN 0.412 nan 8.360 nan 0.000 0.403 105 T N -1.323 113.316 114.554 0.143 0.000 2.913 105 T HA 0.092 4.443 4.350 0.002 0.000 0.287 105 T C 0.264 175.012 174.700 0.080 0.000 1.008 105 T CA -0.684 61.478 62.100 0.103 0.000 1.067 105 T CB 0.860 69.799 68.868 0.119 0.000 0.996 105 T HN 0.309 nan 8.240 nan 0.000 0.513 106 D N 1.305 121.730 120.400 0.041 0.000 2.149 106 D HA -0.158 4.483 4.640 0.002 0.000 0.194 106 D C 1.740 178.119 176.300 0.131 0.000 1.001 106 D CA 1.688 55.715 54.000 0.046 0.000 0.849 106 D CB -0.218 40.590 40.800 0.014 0.000 0.939 106 D HN 0.779 nan 8.370 nan 0.000 0.449 107 E N 0.626 120.895 120.200 0.115 0.000 2.204 107 E HA -0.117 4.234 4.350 0.002 0.000 0.194 107 E C 1.707 178.417 176.600 0.183 0.000 0.989 107 E CA 0.805 57.283 56.400 0.131 0.000 0.824 107 E CB -0.227 29.529 29.700 0.093 0.000 0.756 107 E HN 0.470 nan 8.360 nan 0.000 0.477 108 E N -0.402 119.914 120.200 0.193 0.000 2.086 108 E HA -0.110 4.241 4.350 0.002 0.000 0.190 108 E C 1.651 178.410 176.600 0.264 0.000 0.975 108 E CA 0.496 57.051 56.400 0.259 0.000 0.813 108 E CB -0.230 29.643 29.700 0.288 0.000 0.768 108 E HN 0.322 nan 8.360 nan 0.000 0.457 109 Y N 1.286 121.600 120.300 0.024 0.000 2.256 109 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 109 Y C 1.942 177.849 175.900 0.012 0.000 1.155 109 Y CA 0.968 59.041 58.100 -0.045 0.000 1.203 109 Y CB 0.148 38.558 38.460 -0.083 0.000 0.980 109 Y HN 0.061 nan 8.280 nan 0.000 0.530 110 L N -0.717 120.591 121.223 0.140 0.000 2.446 110 L HA -0.031 4.310 4.340 0.002 0.000 0.219 110 L C 1.731 178.624 176.870 0.039 0.000 1.116 110 L CA 1.167 56.034 54.840 0.044 0.000 0.844 110 L CB -1.242 40.899 42.059 0.136 0.000 0.970 110 L HN 0.612 nan 8.230 nan 0.000 0.457 111 W N -0.189 121.079 121.300 -0.053 0.000 2.441 111 W HA -0.142 4.517 4.660 -0.001 0.000 0.302 111 W C 2.524 178.962 176.519 -0.134 0.000 1.191 111 W CA 1.496 58.815 57.345 -0.043 0.000 1.327 111 W CB -0.497 28.989 29.460 0.044 0.000 1.128 111 W HN 0.109 nan 8.180 nan 0.000 0.522 112 C N 0.907 120.196 119.300 -0.018 0.000 2.403 112 C HA -0.218 4.243 4.460 0.002 0.000 0.277 112 C C 2.707 177.354 174.990 -0.572 0.000 1.248 112 C CA 1.306 60.120 59.018 -0.341 0.000 1.762 112 C CB -1.506 26.199 27.740 -0.058 0.000 2.014 112 C HN 0.407 nan 8.230 nan 0.000 0.486 113 I N 0.818 121.105 120.570 -0.472 0.000 2.286 113 I HA -0.151 4.020 4.170 0.002 0.000 0.245 113 I C 2.505 178.342 176.117 -0.467 0.000 1.104 113 I CA 1.397 62.426 61.300 -0.451 0.000 1.397 113 I CB -0.627 37.148 38.000 -0.376 0.000 1.072 113 I HN 0.475 nan 8.210 nan 0.000 0.417 114 E N 0.502 120.432 120.200 -0.451 0.000 2.204 114 E HA -0.228 4.123 4.350 0.002 0.000 0.195 114 E C 1.929 178.184 176.600 -0.576 0.000 0.990 114 E CA 0.767 56.915 56.400 -0.420 0.000 0.821 114 E CB -0.230 29.311 29.700 -0.264 0.000 0.750 114 E HN 0.506 nan 8.360 nan 0.000 0.477 115 Q N 0.269 119.509 119.800 -0.933 0.000 2.364 115 Q HA -0.068 4.273 4.340 0.002 0.000 0.207 115 Q C 1.787 177.254 176.000 -0.889 0.000 0.970 115 Q CA 1.427 56.509 55.803 -1.203 0.000 0.888 115 Q CB -0.326 26.864 28.738 -2.581 0.000 0.951 115 Q HN 0.392 nan 8.270 nan 0.000 0.469 116 T N -3.533 110.613 114.554 -0.680 0.000 3.243 116 T HA 0.353 4.704 4.350 0.002 0.000 0.264 116 T C 1.242 175.740 174.700 -0.335 0.000 1.000 116 T CA -0.212 61.613 62.100 -0.458 0.000 0.901 116 T CB -0.205 68.455 68.868 -0.346 0.000 1.083 116 T HN 0.068 nan 8.240 nan 0.000 0.559 117 L N -0.111 120.884 121.223 -0.380 0.000 2.463 117 L HA 0.355 4.696 4.340 0.002 0.000 0.219 117 L C 0.589 177.209 176.870 -0.418 0.000 1.088 117 L CA 0.187 54.764 54.840 -0.439 0.000 0.849 117 L CB 0.077 41.694 42.059 -0.737 0.000 1.012 117 L HN 0.420 nan 8.230 nan 0.000 0.468 118 H N -0.846 118.231 119.070 0.012 0.000 2.538 118 H HA 0.425 4.982 4.556 0.001 0.000 0.353 118 H C -1.076 174.370 175.328 0.197 0.000 1.109 118 H CA -0.581 55.560 56.048 0.156 0.000 1.192 118 H CB 1.800 31.569 29.762 0.012 0.000 1.555 118 H HN -0.226 nan 8.280 nan 0.000 0.518 119 F N 0.765 120.750 119.950 0.059 0.000 2.594 119 F HA 0.305 4.833 4.527 0.001 0.000 0.335 119 F C 1.812 177.637 175.800 0.043 0.000 1.058 119 F CA -1.209 56.812 58.000 0.035 0.000 0.981 119 F CB 0.810 39.812 39.000 0.002 0.000 1.289 119 F HN 0.277 nan 8.300 nan 0.000 0.490 120 K N 0.430 120.962 120.400 0.221 0.000 2.001 120 K HA -0.165 4.156 4.320 0.002 0.000 0.214 120 K C 0.947 177.620 176.600 0.122 0.000 1.050 120 K CA 2.062 58.429 56.287 0.133 0.000 0.934 120 K CB -0.558 32.002 32.500 0.100 0.000 0.718 120 K HN 0.678 nan 8.250 nan 0.000 0.443 121 D N 0.356 120.832 120.400 0.128 0.000 2.390 121 D HA 0.068 4.709 4.640 0.002 0.000 0.235 121 D C 0.958 177.299 176.300 0.068 0.000 1.040 121 D CA 0.728 54.777 54.000 0.081 0.000 0.923 121 D CB -0.194 40.643 40.800 0.062 0.000 0.886 121 D HN 0.346 nan 8.370 nan 0.000 0.532 122 G N 0.459 109.325 108.800 0.110 0.000 2.479 122 G HA2 -0.084 3.877 3.960 0.002 0.000 0.686 122 G HA3 -0.084 3.877 3.960 0.002 0.000 0.686 122 G C -2.918 172.050 174.900 0.114 0.000 1.295 122 G CA -0.799 44.361 45.100 0.100 0.000 0.922 122 G HN 0.027 nan 8.290 nan 0.000 0.582 123 P HA 0.272 nan 4.420 nan 0.000 0.272 123 P C 1.023 178.184 177.300 -0.232 0.000 1.239 123 P CA 0.033 63.163 63.100 0.050 0.000 0.807 123 P CB 0.159 31.880 31.700 0.036 0.000 0.951 124 L N -0.782 120.269 121.223 -0.287 0.000 2.476 124 L HA 0.322 4.663 4.340 0.002 0.000 0.255 124 L C 0.785 177.467 176.870 -0.315 0.000 1.218 124 L CA -0.165 54.379 54.840 -0.493 0.000 0.819 124 L CB 0.009 41.937 42.059 -0.219 0.000 1.119 124 L HN 0.381 nan 8.230 nan 0.000 0.485 125 N N -0.206 118.304 118.700 -0.316 0.000 1.986 125 N HA 0.274 5.015 4.740 0.002 0.000 0.227 125 N C -0.672 174.787 175.510 -0.085 0.000 1.387 125 N CA -0.247 52.731 53.050 -0.120 0.000 0.810 125 N CB 0.576 39.067 38.487 0.007 0.000 1.140 125 N HN 0.491 nan 8.380 nan 0.000 0.504 126 M N 1.040 120.524 119.600 -0.193 0.000 2.421 126 M HA 0.472 4.953 4.480 0.002 0.000 0.287 126 M C -1.617 174.598 176.300 -0.141 0.000 1.183 126 M CA -0.358 54.852 55.300 -0.150 0.000 0.916 126 M CB 2.592 35.035 32.600 -0.262 0.000 1.701 126 M HN -0.008 nan 8.290 nan 0.000 0.470 127 I N 3.118 123.622 120.570 -0.111 0.000 2.465 127 I HA 0.447 4.618 4.170 0.002 0.000 0.291 127 I C -1.041 174.991 176.117 -0.143 0.000 1.014 127 I CA -0.735 60.484 61.300 -0.134 0.000 1.093 127 I CB 2.472 40.405 38.000 -0.112 0.000 1.267 127 I HN 0.545 nan 8.210 nan 0.000 0.431 128 L N 6.502 127.607 121.223 -0.197 0.000 2.356 128 L HA 0.450 4.791 4.340 0.002 0.000 0.264 128 L C -0.803 175.920 176.870 -0.245 0.000 1.029 128 L CA -0.228 54.499 54.840 -0.189 0.000 0.897 128 L CB 0.452 42.408 42.059 -0.172 0.000 1.256 128 L HN 0.494 nan 8.230 nan 0.000 0.444 129 D N 1.899 122.192 120.400 -0.178 0.000 2.387 129 D HA 0.341 4.982 4.640 0.002 0.000 0.255 129 D C -0.991 175.233 176.300 -0.126 0.000 1.081 129 D CA 0.015 53.912 54.000 -0.171 0.000 0.994 129 D CB 1.779 42.495 40.800 -0.140 0.000 1.127 129 D HN 0.379 nan 8.370 nan 0.000 0.513 130 D N -0.445 119.887 120.400 -0.113 0.000 2.584 130 D HA 0.377 5.018 4.640 0.002 0.000 0.238 130 D C 0.379 176.661 176.300 -0.030 0.000 1.302 130 D CA -0.032 53.933 54.000 -0.058 0.000 0.884 130 D CB -0.120 40.614 40.800 -0.109 0.000 1.456 130 D HN 0.543 nan 8.370 nan 0.000 0.528 131 G N 0.890 109.556 108.800 -0.224 0.000 2.421 131 G HA2 0.060 4.021 3.960 0.002 0.000 0.188 131 G HA3 0.060 4.021 3.960 0.002 0.000 0.188 131 G C 1.074 175.920 174.900 -0.091 0.000 1.001 131 G CA 0.506 45.272 45.100 -0.557 0.000 0.693 131 G HN 1.423 nan 8.290 nan 0.000 0.479 132 G N -0.076 108.693 108.800 -0.052 0.000 2.175 132 G HA2 -0.245 3.716 3.960 0.002 0.000 0.244 132 G HA3 -0.245 3.716 3.960 0.002 0.000 0.244 132 G C 0.651 175.554 174.900 0.004 0.000 0.982 132 G CA 1.097 46.179 45.100 -0.029 0.000 0.641 132 G HN 0.597 nan 8.290 nan 0.000 0.527 133 D N -0.244 120.193 120.400 0.062 0.000 2.269 133 D HA 0.085 4.726 4.640 0.002 0.000 0.208 133 D C 2.339 178.639 176.300 -0.001 0.000 0.963 133 D CA 0.521 54.567 54.000 0.077 0.000 0.864 133 D CB 0.106 41.029 40.800 0.205 0.000 0.936 133 D HN 0.446 nan 8.370 nan 0.000 0.505 134 L N 0.408 121.597 121.223 -0.056 0.000 2.249 134 L HA -0.035 4.306 4.340 0.002 0.000 0.207 134 L C 2.128 178.958 176.870 -0.066 0.000 1.090 134 L CA 1.292 56.071 54.840 -0.102 0.000 0.802 134 L CB -0.256 41.700 42.059 -0.172 0.000 0.947 134 L HN 0.062 nan 8.230 nan 0.000 0.453 135 T N -2.642 111.873 114.554 -0.064 0.000 3.067 135 T HA -0.130 4.221 4.350 0.002 0.000 0.261 135 T C 1.603 176.289 174.700 -0.023 0.000 1.110 135 T CA 1.037 63.109 62.100 -0.046 0.000 1.113 135 T CB -0.276 68.513 68.868 -0.131 0.000 0.917 135 T HN 0.439 nan 8.240 nan 0.000 0.499 136 N N 0.680 119.362 118.700 -0.030 0.000 2.305 136 N HA -0.043 4.698 4.740 0.002 0.000 0.179 136 N C 2.067 177.607 175.510 0.051 0.000 1.019 136 N CA 1.150 54.197 53.050 -0.006 0.000 0.869 136 N CB -0.324 38.145 38.487 -0.029 0.000 1.000 136 N HN 0.403 nan 8.380 nan 0.000 0.431 137 L N 1.658 122.906 121.223 0.042 0.000 2.012 137 L HA -0.045 4.296 4.340 0.002 0.000 0.210 137 L C 2.107 179.050 176.870 0.122 0.000 1.073 137 L CA 1.540 56.417 54.840 0.063 0.000 0.748 137 L CB -0.933 41.159 42.059 0.054 0.000 0.891 137 L HN 0.169 nan 8.230 nan 0.000 0.431 138 I N -0.971 119.680 120.570 0.134 0.000 2.252 138 I HA -0.262 3.909 4.170 0.002 0.000 0.245 138 I C 2.389 178.569 176.117 0.105 0.000 1.102 138 I CA 1.279 62.670 61.300 0.151 0.000 1.385 138 I CB -0.402 37.635 38.000 0.061 0.000 1.064 138 I HN 0.348 nan 8.210 nan 0.000 0.414 139 H N -0.168 118.902 119.070 0.000 0.000 2.422 139 H HA -0.150 4.406 4.556 0.001 0.000 0.298 139 H C 2.283 177.601 175.328 -0.016 0.000 1.098 139 H CA 2.120 58.160 56.048 -0.013 0.000 1.315 139 H CB -0.020 29.726 29.762 -0.027 0.000 1.382 139 H HN 0.452 nan 8.280 nan 0.000 0.523 140 T N -3.456 111.151 114.554 0.089 0.000 3.038 140 T HA 0.125 4.476 4.350 0.002 0.000 0.244 140 T C 1.747 176.424 174.700 -0.038 0.000 1.016 140 T CA 0.134 62.246 62.100 0.021 0.000 1.098 140 T CB 0.386 69.263 68.868 0.015 0.000 0.954 140 T HN 0.020 nan 8.240 nan 0.000 0.469 141 K N 0.831 121.189 120.400 -0.070 0.000 2.063 141 K HA 0.180 4.501 4.320 0.002 0.000 0.204 141 K C 0.772 177.168 176.600 -0.341 0.000 1.039 141 K CA 0.744 56.885 56.287 -0.243 0.000 0.957 141 K CB 0.122 32.412 32.500 -0.350 0.000 0.764 141 K HN 0.498 nan 8.250 nan 0.000 0.447 142 H N 0.356 119.411 119.070 -0.024 0.000 2.410 142 H HA 0.208 4.766 4.556 0.003 0.000 0.232 142 H C -2.208 173.089 175.328 -0.052 0.000 1.535 142 H CA -1.855 54.175 56.048 -0.030 0.000 1.310 142 H CB 0.797 30.537 29.762 -0.037 0.000 1.518 142 H HN 0.102 nan 8.280 nan 0.000 0.545 143 P HA -0.126 nan 4.420 nan 0.000 0.223 143 P C 1.240 178.513 177.300 -0.045 0.000 1.151 143 P CA 0.887 63.958 63.100 -0.049 0.000 0.787 143 P CB 0.421 32.087 31.700 -0.058 0.000 0.788 144 Q N -0.239 119.561 119.800 -0.000 0.000 2.291 144 Q HA -0.057 4.284 4.340 0.002 0.000 0.206 144 Q C 1.830 177.827 176.000 -0.005 0.000 0.976 144 Q CA 1.103 56.906 55.803 0.001 0.000 0.875 144 Q CB -1.315 27.438 28.738 0.025 0.000 0.927 144 Q HN 0.287 nan 8.270 nan 0.000 0.450 145 L N -0.597 120.624 121.223 -0.004 0.000 2.492 145 L HA 0.020 4.361 4.340 0.002 0.000 0.223 145 L C 1.274 178.112 176.870 -0.053 0.000 1.132 145 L CA -0.159 54.664 54.840 -0.028 0.000 0.850 145 L CB -0.379 41.646 42.059 -0.057 0.000 0.966 145 L HN 0.205 nan 8.230 nan 0.000 0.454 146 L N 0.739 121.913 121.223 -0.080 0.000 2.089 146 L HA -0.263 4.078 4.340 0.002 0.000 0.213 146 L C 2.942 179.771 176.870 -0.069 0.000 1.079 146 L CA 2.251 57.020 54.840 -0.120 0.000 0.758 146 L CB -1.259 40.676 42.059 -0.207 0.000 0.891 146 L HN 0.455 nan 8.230 nan 0.000 0.433 147 S N -1.190 114.481 115.700 -0.049 0.000 2.348 147 S HA -0.123 4.348 4.470 0.002 0.000 0.221 147 S C 2.155 176.748 174.600 -0.013 0.000 1.033 147 S CA 0.971 59.155 58.200 -0.027 0.000 1.010 147 S CB -1.353 61.834 63.200 -0.020 0.000 0.891 147 S HN 0.385 nan 8.310 nan 0.000 0.442 148 G N 1.477 110.269 108.800 -0.015 0.000 2.448 148 G HA2 0.029 3.990 3.960 0.002 0.000 0.219 148 G HA3 0.029 3.990 3.960 0.002 0.000 0.219 148 G C 0.548 175.454 174.900 0.009 0.000 1.127 148 G CA 0.305 45.402 45.100 -0.005 0.000 0.766 148 G HN 0.512 nan 8.290 nan 0.000 0.552 149 I N 0.517 121.082 120.570 -0.008 0.000 2.581 149 I HA 0.131 4.302 4.170 0.002 0.000 0.285 149 I C 1.638 177.788 176.117 0.053 0.000 1.129 149 I CA 0.016 61.320 61.300 0.006 0.000 1.397 149 I CB 1.274 39.266 38.000 -0.014 0.000 1.399 149 I HN 0.041 nan 8.210 nan 0.000 0.537 150 R N 4.527 125.098 120.500 0.117 0.000 2.173 150 R HA 0.240 4.581 4.340 0.002 0.000 0.208 150 R C 0.636 177.014 176.300 0.131 0.000 1.035 150 R CA 0.620 56.813 56.100 0.156 0.000 1.004 150 R CB 0.291 30.776 30.300 0.309 0.000 0.917 150 R HN 0.815 nan 8.270 nan 0.000 0.462 151 G N -0.401 108.457 108.800 0.097 0.000 2.608 151 G HA2 0.500 4.461 3.960 0.002 0.000 0.291 151 G HA3 0.500 4.461 3.960 0.002 0.000 0.291 151 G C -1.646 173.251 174.900 -0.005 0.000 1.425 151 G CA -0.759 44.372 45.100 0.053 0.000 0.787 151 G HN 0.047 nan 8.290 nan 0.000 0.484 152 I N -0.106 120.438 120.570 -0.042 0.000 2.730 152 I HA 0.585 4.756 4.170 0.002 0.000 0.298 152 I C -0.523 175.532 176.117 -0.104 0.000 1.089 152 I CA -0.846 60.407 61.300 -0.078 0.000 1.041 152 I CB 2.677 40.621 38.000 -0.092 0.000 1.235 152 I HN 0.363 nan 8.210 nan 0.000 0.423 153 S N 3.386 119.022 115.700 -0.107 0.000 2.779 153 S HA 0.326 4.797 4.470 0.002 0.000 0.293 153 S C -0.947 173.595 174.600 -0.096 0.000 1.150 153 S CA -0.542 57.598 58.200 -0.099 0.000 1.057 153 S CB 1.337 64.488 63.200 -0.081 0.000 1.021 153 S HN 0.385 nan 8.310 nan 0.000 0.485 154 E N 2.335 122.477 120.200 -0.097 0.000 2.174 154 E HA 0.278 4.629 4.350 0.002 0.000 0.282 154 E C 0.495 177.073 176.600 -0.036 0.000 0.992 154 E CA -0.422 55.927 56.400 -0.086 0.000 0.803 154 E CB 1.252 30.881 29.700 -0.118 0.000 1.090 154 E HN 0.520 nan 8.360 nan 0.000 0.396 155 E N 1.505 121.695 120.200 -0.017 0.000 2.051 155 E HA -0.018 4.333 4.350 0.002 0.000 0.189 155 E C 0.358 176.991 176.600 0.054 0.000 0.979 155 E CA 0.752 57.176 56.400 0.040 0.000 0.803 155 E CB 0.330 30.066 29.700 0.060 0.000 0.761 155 E HN 0.354 nan 8.360 nan 0.000 0.451 156 T N -0.989 113.582 114.554 0.028 0.000 2.912 156 T HA 0.208 4.559 4.350 0.002 0.000 0.288 156 T C 0.860 175.568 174.700 0.013 0.000 1.030 156 T CA -0.235 61.892 62.100 0.044 0.000 1.020 156 T CB 1.416 70.351 68.868 0.112 0.000 1.056 156 T HN -0.055 nan 8.240 nan 0.000 0.480 157 T N 2.345 116.929 114.554 0.050 0.000 2.751 157 T HA -0.159 4.192 4.350 0.002 0.000 0.268 157 T C 1.939 176.682 174.700 0.072 0.000 1.045 157 T CA 2.226 64.370 62.100 0.073 0.000 1.142 157 T CB -0.393 68.522 68.868 0.079 0.000 0.851 157 T HN 0.673 nan 8.240 nan 0.000 0.474 158 T N 0.715 115.270 114.554 0.002 0.000 2.812 158 T HA 0.043 4.394 4.350 0.002 0.000 0.264 158 T C 2.287 177.011 174.700 0.040 0.000 1.042 158 T CA 1.246 63.359 62.100 0.022 0.000 1.140 158 T CB -0.720 68.111 68.868 -0.062 0.000 0.870 158 T HN 0.549 nan 8.240 nan 0.000 0.445 159 G N 0.675 109.436 108.800 -0.065 0.000 2.418 159 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 159 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 159 G C 1.640 176.502 174.900 -0.063 0.000 1.158 159 G CA 0.810 45.869 45.100 -0.068 0.000 0.771 159 G HN 0.441 nan 8.290 nan 0.000 0.545 160 V N 0.510 120.399 119.914 -0.041 0.000 2.759 160 V HA -0.134 3.987 4.120 0.002 0.000 0.256 160 V C 2.396 178.512 176.094 0.036 0.000 1.080 160 V CA 1.777 64.024 62.300 -0.087 0.000 1.101 160 V CB -0.433 31.393 31.823 0.004 0.000 0.698 160 V HN 0.600 nan 8.190 nan 0.000 0.477 161 H N 0.456 119.560 119.070 0.056 0.000 2.436 161 H HA -0.025 4.532 4.556 0.001 0.000 0.294 161 H C 1.835 177.202 175.328 0.066 0.000 1.048 161 H CA 1.388 57.514 56.048 0.129 0.000 1.353 161 H CB 0.208 30.024 29.762 0.090 0.000 1.414 161 H HN 0.364 nan 8.280 nan 0.000 0.536 162 N N 0.559 119.330 118.700 0.119 0.000 2.463 162 N HA -0.017 4.724 4.740 0.002 0.000 0.181 162 N C 2.040 177.485 175.510 -0.108 0.000 1.078 162 N CA 0.075 53.139 53.050 0.024 0.000 0.902 162 N CB 0.210 38.722 38.487 0.042 0.000 0.970 162 N HN 0.363 nan 8.380 nan 0.000 0.451 163 L N -0.752 120.362 121.223 -0.182 0.000 2.084 163 L HA -0.042 4.299 4.340 0.002 0.000 0.202 163 L C 1.402 178.099 176.870 -0.288 0.000 1.074 163 L CA 1.051 55.707 54.840 -0.307 0.000 0.757 163 L CB -0.558 41.223 42.059 -0.465 0.000 0.918 163 L HN 0.129 nan 8.230 nan 0.000 0.444 164 Y N 0.525 120.723 120.300 -0.170 0.000 2.403 164 Y HA -0.198 4.352 4.550 0.001 0.000 0.291 164 Y C 2.588 178.391 175.900 -0.161 0.000 1.143 164 Y CA 0.996 58.995 58.100 -0.167 0.000 1.257 164 Y CB -0.436 37.920 38.460 -0.174 0.000 0.984 164 Y HN 0.119 nan 8.280 nan 0.000 0.550 165 K N -0.344 120.025 120.400 -0.052 0.000 2.005 165 K HA -0.104 4.217 4.320 0.002 0.000 0.206 165 K C 2.053 178.618 176.600 -0.059 0.000 1.044 165 K CA 1.356 57.598 56.287 -0.075 0.000 0.942 165 K CB -0.334 32.106 32.500 -0.101 0.000 0.727 165 K HN 0.282 nan 8.250 nan 0.000 0.439 166 M N 0.235 119.784 119.600 -0.086 0.000 2.192 166 M HA -0.245 4.236 4.480 0.002 0.000 0.259 166 M C 2.301 178.566 176.300 -0.058 0.000 1.071 166 M CA 1.480 56.728 55.300 -0.087 0.000 1.082 166 M CB -0.290 32.211 32.600 -0.166 0.000 1.373 166 M HN 0.166 nan 8.290 nan 0.000 0.408 167 M N 0.300 119.863 119.600 -0.062 0.000 2.160 167 M HA 0.074 4.555 4.480 0.002 0.000 0.264 167 M C 2.121 178.414 176.300 -0.012 0.000 1.073 167 M CA 1.724 57.002 55.300 -0.036 0.000 1.142 167 M CB -0.554 32.023 32.600 -0.037 0.000 1.358 167 M HN 0.178 nan 8.290 nan 0.000 0.422 168 A N 0.360 123.174 122.820 -0.009 0.000 2.225 168 A HA -0.067 4.254 4.320 0.002 0.000 0.215 168 A C 0.786 178.365 177.584 -0.008 0.000 1.164 168 A CA 1.451 53.484 52.037 -0.006 0.000 0.710 168 A CB -0.877 18.115 19.000 -0.013 0.000 0.780 168 A HN 0.720 nan 8.150 nan 0.000 0.473 169 N N -1.060 117.634 118.700 -0.009 0.000 2.451 169 N HA 0.189 4.930 4.740 0.002 0.000 0.271 169 N C 0.738 176.249 175.510 0.002 0.000 1.410 169 N CA 0.378 53.425 53.050 -0.005 0.000 0.884 169 N CB 0.100 38.583 38.487 -0.007 0.000 1.332 169 N HN 0.365 nan 8.380 nan 0.000 0.498 170 G N 1.338 110.140 108.800 0.003 0.000 2.449 170 G HA2 -0.296 3.665 3.960 0.002 0.000 0.304 170 G HA3 -0.296 3.665 3.960 0.002 0.000 0.304 170 G C 0.828 175.744 174.900 0.025 0.000 0.962 170 G CA 0.657 45.764 45.100 0.012 0.000 0.943 170 G HN 0.448 nan 8.290 nan 0.000 0.514 171 I N -0.858 119.728 120.570 0.028 0.000 2.852 171 I HA 0.179 4.350 4.170 0.002 0.000 0.264 171 I C 1.674 177.884 176.117 0.156 0.000 1.179 171 I CA 0.109 61.449 61.300 0.067 0.000 1.480 171 I CB 0.096 38.116 38.000 0.033 0.000 1.111 171 I HN 0.254 nan 8.210 nan 0.000 0.441 172 L N 2.923 124.195 121.223 0.081 0.000 2.433 172 L HA 0.062 4.403 4.340 0.002 0.000 0.275 172 L C 0.576 177.572 176.870 0.211 0.000 1.128 172 L CA 0.247 55.171 54.840 0.141 0.000 0.875 172 L CB 0.364 42.406 42.059 -0.029 0.000 1.171 172 L HN 0.158 nan 8.230 nan 0.000 0.463 173 K N 3.940 124.564 120.400 0.374 0.000 2.358 173 K HA 0.208 4.529 4.320 0.002 0.000 0.200 173 K C -0.359 176.274 176.600 0.056 0.000 1.030 173 K CA 0.158 56.487 56.287 0.069 0.000 1.097 173 K CB 0.542 32.959 32.500 -0.137 0.000 0.862 173 K HN 0.441 nan 8.250 nan 0.000 0.534 174 V N 0.408 120.395 119.914 0.121 0.000 2.891 174 V HA 0.485 4.606 4.120 0.002 0.000 0.304 174 V C -3.000 173.120 176.094 0.042 0.000 1.171 174 V CA -2.297 60.048 62.300 0.076 0.000 0.943 174 V CB 2.787 34.657 31.823 0.078 0.000 1.037 174 V HN -0.129 nan 8.190 nan 0.000 0.427 175 P HA 0.449 nan 4.420 nan 0.000 0.268 175 P C -0.595 176.678 177.300 -0.044 0.000 1.208 175 P CA 0.290 63.397 63.100 0.012 0.000 0.777 175 P CB 1.096 32.915 31.700 0.198 0.000 0.875 176 A N 2.532 125.263 122.820 -0.148 0.000 2.572 176 A HA 0.675 4.996 4.320 0.002 0.000 0.295 176 A C -0.938 176.522 177.584 -0.205 0.000 1.072 176 A CA -0.746 51.191 52.037 -0.166 0.000 0.691 176 A CB 1.211 20.091 19.000 -0.201 0.000 1.291 176 A HN 0.425 nan 8.150 nan 0.000 0.404 177 I N 1.936 122.400 120.570 -0.177 0.000 2.354 177 I HA 0.193 4.364 4.170 0.002 0.000 0.292 177 I C -0.109 175.918 176.117 -0.150 0.000 0.989 177 I CA -0.713 60.492 61.300 -0.158 0.000 1.188 177 I CB 1.757 39.656 38.000 -0.168 0.000 1.342 177 I HN 0.765 nan 8.210 nan 0.000 0.457 178 N N 6.358 124.953 118.700 -0.176 0.000 2.466 178 N HA 0.042 4.783 4.740 0.002 0.000 0.263 178 N C 0.507 176.020 175.510 0.005 0.000 1.178 178 N CA 0.170 53.133 53.050 -0.146 0.000 0.983 178 N CB 0.884 39.215 38.487 -0.261 0.000 1.331 178 N HN 0.416 nan 8.380 nan 0.000 0.500 179 V N 3.381 123.301 119.914 0.010 0.000 2.591 179 V HA -0.148 3.973 4.120 0.002 0.000 0.249 179 V C 2.095 178.250 176.094 0.101 0.000 1.053 179 V CA 1.377 63.714 62.300 0.062 0.000 1.068 179 V CB -0.876 30.973 31.823 0.043 0.000 0.689 179 V HN 0.722 nan 8.190 nan 0.000 0.462 180 N N 0.933 119.685 118.700 0.086 0.000 2.018 180 N HA -0.210 4.531 4.740 0.002 0.000 0.196 180 N C 1.204 176.809 175.510 0.160 0.000 1.043 180 N CA 1.861 54.977 53.050 0.110 0.000 0.856 180 N CB -0.216 38.325 38.487 0.091 0.000 1.042 180 N HN 0.362 nan 8.380 nan 0.000 0.423 181 D N -0.367 120.165 120.400 0.218 0.000 2.379 181 D HA 0.021 4.662 4.640 0.002 0.000 0.243 181 D C -0.414 176.087 176.300 0.334 0.000 1.088 181 D CA 0.402 54.601 54.000 0.331 0.000 0.925 181 D CB -0.282 40.851 40.800 0.555 0.000 0.888 181 D HN 0.085 nan 8.370 nan 0.000 0.529 182 S N -0.398 115.449 115.700 0.246 0.000 2.448 182 S HA 0.090 4.561 4.470 0.002 0.000 0.279 182 S C 1.705 176.403 174.600 0.163 0.000 1.195 182 S CA -0.676 57.641 58.200 0.196 0.000 1.051 182 S CB 1.029 64.321 63.200 0.153 0.000 0.948 182 S HN -0.061 nan 8.310 nan 0.000 0.493 183 V N 4.416 124.424 119.914 0.157 0.000 2.257 183 V HA -0.285 3.836 4.120 0.002 0.000 0.257 183 V C 2.541 178.776 176.094 0.235 0.000 1.077 183 V CA 2.514 64.912 62.300 0.163 0.000 1.063 183 V CB -1.702 30.176 31.823 0.091 0.000 0.664 183 V HN 1.018 nan 8.190 nan 0.000 0.450 184 T N -3.065 111.574 114.554 0.142 0.000 3.400 184 T HA -0.002 4.349 4.350 0.002 0.000 0.254 184 T C 1.269 176.013 174.700 0.074 0.000 1.153 184 T CA 1.005 63.111 62.100 0.010 0.000 1.012 184 T CB 0.053 68.779 68.868 -0.237 0.000 0.994 184 T HN 0.488 nan 8.240 nan 0.000 0.555 185 K N -0.287 120.234 120.400 0.203 0.000 2.665 185 K HA 0.282 4.603 4.320 0.002 0.000 0.197 185 K C 1.972 178.666 176.600 0.156 0.000 1.463 185 K CA 0.309 56.686 56.287 0.148 0.000 1.107 185 K CB 0.075 32.640 32.500 0.108 0.000 1.584 185 K HN 0.231 nan 8.250 nan 0.000 0.558 186 S N 1.345 117.128 115.700 0.139 0.000 2.395 186 S HA 0.078 4.549 4.470 0.002 0.000 0.225 186 S C 1.283 175.872 174.600 -0.019 0.000 1.027 186 S CA 0.798 59.044 58.200 0.077 0.000 0.965 186 S CB 0.178 63.434 63.200 0.093 0.000 0.812 186 S HN 0.199 nan 8.310 nan 0.000 0.482 187 K N -0.121 120.245 120.400 -0.056 0.000 2.404 187 K HA 0.214 4.535 4.320 0.002 0.000 0.194 187 K C 0.205 176.350 176.600 -0.759 0.000 1.023 187 K CA 0.292 56.351 56.287 -0.381 0.000 1.094 187 K CB 0.103 32.362 32.500 -0.401 0.000 0.841 187 K HN 0.381 nan 8.250 nan 0.000 0.523 188 F N 0.017 119.861 119.950 -0.178 0.000 2.463 188 F HA 0.034 4.562 4.527 0.001 0.000 0.271 188 F C 2.120 177.910 175.800 -0.016 0.000 0.888 188 F CA -0.015 57.953 58.000 -0.053 0.000 1.149 188 F CB -0.140 38.876 39.000 0.027 0.000 1.071 188 F HN -0.080 nan 8.300 nan 0.000 0.802 189 D N 0.687 121.212 120.400 0.209 0.000 2.103 189 D HA -0.140 4.501 4.640 0.002 0.000 0.199 189 D C 1.434 177.874 176.300 0.232 0.000 0.978 189 D CA 1.623 55.761 54.000 0.231 0.000 0.829 189 D CB -0.199 40.712 40.800 0.186 0.000 0.981 189 D HN 0.104 nan 8.370 nan 0.000 0.464 190 N N 0.163 118.932 118.700 0.115 0.000 2.039 190 N HA -0.108 4.633 4.740 0.002 0.000 0.193 190 N C 1.684 177.163 175.510 -0.051 0.000 1.044 190 N CA 1.142 54.232 53.050 0.066 0.000 0.847 190 N CB -0.453 38.040 38.487 0.010 0.000 1.030 190 N HN 0.230 nan 8.380 nan 0.000 0.422 191 L N -0.741 120.364 121.223 -0.197 0.000 2.013 191 L HA -0.015 4.326 4.340 0.002 0.000 0.204 191 L C 1.669 178.394 176.870 -0.242 0.000 1.081 191 L CA 1.391 56.046 54.840 -0.309 0.000 0.751 191 L CB -0.909 40.816 42.059 -0.558 0.000 0.901 191 L HN 0.094 nan 8.230 nan 0.000 0.440 192 Y N 0.830 121.064 120.300 -0.111 0.000 2.070 192 Y HA -0.070 4.481 4.550 0.002 0.000 0.280 192 Y C 2.604 178.388 175.900 -0.193 0.000 1.148 192 Y CA 0.994 59.031 58.100 -0.104 0.000 1.125 192 Y CB -1.743 36.697 38.460 -0.034 0.000 0.975 192 Y HN 0.310 nan 8.280 nan 0.000 0.492 193 G N -0.381 108.335 108.800 -0.141 0.000 2.681 193 G HA2 -0.354 3.607 3.960 0.002 0.000 0.220 193 G HA3 -0.354 3.607 3.960 0.002 0.000 0.220 193 G C 1.887 176.245 174.900 -0.902 0.000 1.210 193 G CA 1.939 46.565 45.100 -0.790 0.000 0.783 193 G HN 0.512 nan 8.290 nan 0.000 0.609 194 C N -0.224 118.737 119.300 -0.565 0.000 2.413 194 C HA 0.037 4.498 4.460 0.002 0.000 0.277 194 C C 2.698 177.625 174.990 -0.104 0.000 1.265 194 C CA 0.761 59.660 59.018 -0.198 0.000 1.752 194 C CB -0.961 26.751 27.740 -0.045 0.000 1.998 194 C HN 0.541 nan 8.230 nan 0.000 0.489 195 R N 0.593 121.045 120.500 -0.081 0.000 2.397 195 R HA -0.103 4.238 4.340 0.002 0.000 0.213 195 R C 1.514 177.807 176.300 -0.012 0.000 1.102 195 R CA 1.002 57.090 56.100 -0.019 0.000 1.040 195 R CB -0.065 30.253 30.300 0.031 0.000 0.844 195 R HN 0.686 nan 8.270 nan 0.000 0.478 196 E N -2.233 117.946 120.200 -0.034 0.000 2.717 196 E HA -0.001 4.350 4.350 0.002 0.000 0.204 196 E C 1.378 177.998 176.600 0.032 0.000 0.911 196 E CA 0.618 57.021 56.400 0.005 0.000 1.370 196 E CB 0.315 30.012 29.700 -0.005 0.000 1.315 196 E HN 0.272 nan 8.360 nan 0.000 0.643 197 S N 1.614 117.317 115.700 0.005 0.000 2.522 197 S HA -0.050 4.421 4.470 0.002 0.000 0.227 197 S C 2.001 176.648 174.600 0.079 0.000 0.986 197 S CA 0.374 58.617 58.200 0.071 0.000 0.929 197 S CB -0.077 63.223 63.200 0.166 0.000 0.769 197 S HN 0.127 nan 8.310 nan 0.000 0.529 198 L N 1.958 123.219 121.223 0.064 0.000 1.982 198 L HA 0.204 4.545 4.340 0.002 0.000 0.206 198 L C 2.151 179.065 176.870 0.073 0.000 1.078 198 L CA 1.501 56.381 54.840 0.067 0.000 0.749 198 L CB -0.740 41.353 42.059 0.057 0.000 0.894 198 L HN 0.201 nan 8.230 nan 0.000 0.436 199 I N 0.280 120.909 120.570 0.099 0.000 2.315 199 I HA -0.283 3.888 4.170 0.002 0.000 0.251 199 I C 2.205 178.366 176.117 0.072 0.000 1.125 199 I CA 1.658 63.020 61.300 0.104 0.000 1.392 199 I CB -0.947 37.190 38.000 0.229 0.000 1.065 199 I HN 0.485 nan 8.210 nan 0.000 0.424 200 D N 1.392 121.843 120.400 0.085 0.000 2.123 200 D HA -0.144 4.497 4.640 0.002 0.000 0.196 200 D C 2.192 178.522 176.300 0.050 0.000 0.992 200 D CA 1.741 55.782 54.000 0.069 0.000 0.833 200 D CB -0.229 40.617 40.800 0.077 0.000 0.954 200 D HN 0.314 nan 8.370 nan 0.000 0.455 201 G N 0.409 109.241 108.800 0.053 0.000 2.408 201 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 201 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 201 G C 1.980 176.899 174.900 0.032 0.000 1.150 201 G CA 0.362 45.487 45.100 0.043 0.000 0.776 201 G HN 0.337 nan 8.290 nan 0.000 0.542 202 I N 0.043 120.632 120.570 0.031 0.000 2.179 202 I HA -0.136 4.035 4.170 0.002 0.000 0.242 202 I C 2.825 178.941 176.117 -0.000 0.000 1.088 202 I CA 1.049 62.360 61.300 0.019 0.000 1.357 202 I CB -0.060 37.949 38.000 0.014 0.000 1.051 202 I HN 0.058 nan 8.210 nan 0.000 0.409 203 K N 0.767 121.161 120.400 -0.011 0.000 1.973 203 K HA -0.124 4.197 4.320 0.002 0.000 0.212 203 K C 2.038 178.632 176.600 -0.010 0.000 1.047 203 K CA 1.314 57.583 56.287 -0.029 0.000 0.937 203 K CB -0.617 31.860 32.500 -0.038 0.000 0.721 203 K HN 0.292 nan 8.250 nan 0.000 0.440 204 R N 0.465 120.969 120.500 0.006 0.000 2.185 204 R HA -0.162 4.179 4.340 0.002 0.000 0.247 204 R C 2.152 178.455 176.300 0.006 0.000 1.159 204 R CA 1.389 57.496 56.100 0.012 0.000 0.988 204 R CB -0.298 30.018 30.300 0.027 0.000 0.871 204 R HN 0.246 nan 8.270 nan 0.000 0.458 205 A N 0.193 123.015 122.820 0.004 0.000 1.887 205 A HA -0.066 4.255 4.320 0.002 0.000 0.210 205 A C 2.174 179.755 177.584 -0.005 0.000 1.221 205 A CA 1.304 53.340 52.037 -0.001 0.000 0.635 205 A CB -0.263 18.738 19.000 0.003 0.000 0.881 205 A HN 0.398 nan 8.150 nan 0.000 0.456 206 T N -5.023 109.529 114.554 -0.004 0.000 3.037 206 T HA 0.117 4.468 4.350 0.002 0.000 0.252 206 T C 0.317 175.007 174.700 -0.017 0.000 1.073 206 T CA 0.946 63.042 62.100 -0.007 0.000 1.091 206 T CB -0.033 68.835 68.868 -0.000 0.000 0.935 206 T HN 0.316 nan 8.240 nan 0.000 0.488 207 D N 0.567 120.952 120.400 -0.024 0.000 2.983 207 D HA -0.131 4.510 4.640 0.002 0.000 0.225 207 D C 0.190 176.463 176.300 -0.046 0.000 1.174 207 D CA 0.623 54.603 54.000 -0.034 0.000 0.831 207 D CB -1.883 38.902 40.800 -0.024 0.000 1.104 207 D HN 0.532 nan 8.370 nan 0.000 0.421 208 V N 0.327 120.211 119.914 -0.049 0.000 2.963 208 V HA 0.179 4.300 4.120 0.002 0.000 0.306 208 V C 0.698 176.737 176.094 -0.093 0.000 1.077 208 V CA -0.286 61.981 62.300 -0.055 0.000 1.124 208 V CB 1.291 33.090 31.823 -0.040 0.000 0.987 208 V HN 0.194 nan 8.190 nan 0.000 0.487 209 M N 6.385 125.936 119.600 -0.082 0.000 2.162 209 M HA 0.313 4.794 4.480 0.002 0.000 0.356 209 M C 0.317 176.546 176.300 -0.118 0.000 1.303 209 M CA 0.178 55.414 55.300 -0.106 0.000 1.116 209 M CB 0.785 33.346 32.600 -0.064 0.000 1.632 209 M HN 0.599 nan 8.290 nan 0.000 0.469 210 I N 3.183 123.633 120.570 -0.199 0.000 2.235 210 I HA 0.079 4.250 4.170 0.002 0.000 0.241 210 I C 1.149 177.241 176.117 -0.042 0.000 1.085 210 I CA 0.667 61.873 61.300 -0.157 0.000 1.378 210 I CB -1.722 36.087 38.000 -0.318 0.000 1.076 210 I HN 0.798 nan 8.210 nan 0.000 0.415 211 A N 0.537 123.347 122.820 -0.017 0.000 2.565 211 A HA 0.317 4.638 4.320 0.002 0.000 0.237 211 A C 1.539 179.132 177.584 0.015 0.000 1.053 211 A CA 0.983 53.044 52.037 0.041 0.000 0.755 211 A CB -0.548 18.485 19.000 0.055 0.000 0.980 211 A HN 0.889 nan 8.150 nan 0.000 0.506 212 G N 1.447 110.261 108.800 0.024 0.000 2.205 212 G HA2 -0.233 3.728 3.960 0.002 0.000 0.261 212 G HA3 -0.233 3.728 3.960 0.002 0.000 0.261 212 G C 0.499 175.400 174.900 0.002 0.000 0.980 212 G CA 0.797 45.904 45.100 0.012 0.000 0.632 212 G HN 0.827 nan 8.290 nan 0.000 0.533 213 K N -0.398 120.000 120.400 -0.003 0.000 2.488 213 K HA 0.689 5.010 4.320 0.002 0.000 0.255 213 K C -0.051 176.533 176.600 -0.026 0.000 1.036 213 K CA -0.410 55.866 56.287 -0.019 0.000 0.990 213 K CB 1.238 33.720 32.500 -0.029 0.000 1.304 213 K HN 0.183 nan 8.250 nan 0.000 0.505 214 V N 0.841 120.719 119.914 -0.059 0.000 2.443 214 V HA 0.339 4.460 4.120 0.002 0.000 0.293 214 V C -0.756 175.238 176.094 -0.166 0.000 1.021 214 V CA -0.971 61.277 62.300 -0.086 0.000 0.848 214 V CB 1.275 33.045 31.823 -0.088 0.000 0.998 214 V HN 0.794 nan 8.190 nan 0.000 0.424 215 A N 5.024 127.760 122.820 -0.141 0.000 2.276 215 A HA 0.810 5.131 4.320 0.002 0.000 0.316 215 A C -0.551 176.887 177.584 -0.243 0.000 1.229 215 A CA -0.483 51.437 52.037 -0.195 0.000 0.851 215 A CB 1.164 20.112 19.000 -0.088 0.000 1.165 215 A HN 0.680 nan 8.150 nan 0.000 0.513 216 V N 3.734 123.407 119.914 -0.403 0.000 2.350 216 V HA 0.339 4.460 4.120 0.002 0.000 0.276 216 V C -0.244 175.754 176.094 -0.161 0.000 1.028 216 V CA -0.421 61.692 62.300 -0.312 0.000 0.860 216 V CB 1.160 32.712 31.823 -0.452 0.000 0.990 216 V HN 0.582 nan 8.190 nan 0.000 0.453 217 V N 4.691 124.539 119.914 -0.111 0.000 2.334 217 V HA 0.629 4.750 4.120 0.002 0.000 0.281 217 V C 0.529 176.603 176.094 -0.034 0.000 1.016 217 V CA -0.555 61.708 62.300 -0.062 0.000 0.832 217 V CB 1.629 33.402 31.823 -0.084 0.000 0.999 217 V HN 0.945 nan 8.190 nan 0.000 0.439 218 A N 4.209 127.025 122.820 -0.006 0.000 2.302 218 A HA 0.771 5.092 4.320 0.002 0.000 0.295 218 A C 0.708 178.299 177.584 0.013 0.000 1.235 218 A CA 0.399 52.435 52.037 -0.001 0.000 0.876 218 A CB -0.060 18.938 19.000 -0.004 0.000 1.133 218 A HN 1.969 nan 8.150 nan 0.000 0.533 219 G N 0.830 109.648 108.800 0.030 0.000 3.355 219 G HA2 -0.042 3.919 3.960 0.002 0.000 0.686 219 G HA3 -0.042 3.919 3.960 0.002 0.000 0.686 219 G C -0.811 174.146 174.900 0.096 0.000 1.097 219 G CA -0.488 44.642 45.100 0.051 0.000 0.881 219 G HN 1.281 nan 8.290 nan 0.000 0.550 220 Y N 3.196 123.471 120.300 -0.041 0.000 2.723 220 Y HA 0.532 5.083 4.550 0.001 0.000 0.374 220 Y C 1.183 177.069 175.900 -0.023 0.000 1.062 220 Y CA 0.257 58.330 58.100 -0.046 0.000 1.321 220 Y CB 0.134 38.570 38.460 -0.040 0.000 1.405 220 Y HN 0.857 nan 8.280 nan 0.000 0.583 221 G N 0.343 109.076 108.800 -0.111 0.000 2.574 221 G HA2 0.028 3.989 3.960 0.002 0.000 0.248 221 G HA3 0.028 3.989 3.960 0.002 0.000 0.248 221 G C 0.557 175.331 174.900 -0.209 0.000 1.422 221 G CA -0.188 44.850 45.100 -0.104 0.000 1.051 221 G HN 0.297 nan 8.290 nan 0.000 0.560 222 D N -1.036 119.281 120.400 -0.139 0.000 2.117 222 D HA -0.124 4.517 4.640 0.002 0.000 0.197 222 D C 2.674 178.863 176.300 -0.185 0.000 0.987 222 D CA 0.830 54.725 54.000 -0.174 0.000 0.829 222 D CB -0.073 40.655 40.800 -0.120 0.000 0.961 222 D HN 0.033 nan 8.370 nan 0.000 0.460 223 V N 1.027 120.870 119.914 -0.119 0.000 2.427 223 V HA -0.137 3.983 4.120 0.002 0.000 0.248 223 V C 2.488 178.505 176.094 -0.129 0.000 1.051 223 V CA 1.986 64.234 62.300 -0.087 0.000 1.048 223 V CB -0.614 31.195 31.823 -0.023 0.000 0.666 223 V HN 0.232 nan 8.190 nan 0.000 0.456 224 G N -0.374 108.319 108.800 -0.178 0.000 2.421 224 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 224 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 224 G C 1.582 176.245 174.900 -0.396 0.000 1.143 224 G CA 0.452 45.425 45.100 -0.212 0.000 0.784 224 G HN 0.500 nan 8.290 nan 0.000 0.541 225 K N 0.321 120.363 120.400 -0.597 0.000 2.155 225 K HA 0.031 4.352 4.320 0.002 0.000 0.203 225 K C 2.673 179.138 176.600 -0.224 0.000 1.052 225 K CA 0.810 56.727 56.287 -0.616 0.000 0.948 225 K CB -0.133 32.022 32.500 -0.576 0.000 0.728 225 K HN 0.254 nan 8.250 nan 0.000 0.448 226 G N 1.312 110.000 108.800 -0.186 0.000 2.404 226 G HA2 -0.192 3.769 3.960 0.002 0.000 0.213 226 G HA3 -0.192 3.769 3.960 0.002 0.000 0.213 226 G C 1.675 176.547 174.900 -0.048 0.000 1.189 226 G CA 0.564 45.607 45.100 -0.096 0.000 0.796 226 G HN 0.269 nan 8.290 nan 0.000 0.532 227 C N 1.237 120.503 119.300 -0.057 0.000 2.413 227 C HA 0.106 4.567 4.460 0.002 0.000 0.276 227 C C 3.523 178.509 174.990 -0.007 0.000 1.248 227 C CA 0.886 59.892 59.018 -0.020 0.000 1.742 227 C CB -1.037 26.689 27.740 -0.024 0.000 2.017 227 C HN 0.554 nan 8.230 nan 0.000 0.481 228 A N -0.153 122.640 122.820 -0.044 0.000 1.851 228 A HA -0.290 4.031 4.320 0.002 0.000 0.216 228 A C 2.164 179.823 177.584 0.125 0.000 1.195 228 A CA 2.034 54.041 52.037 -0.050 0.000 0.622 228 A CB -0.923 17.913 19.000 -0.273 0.000 0.831 228 A HN 0.704 nan 8.150 nan 0.000 0.444 229 Q N -0.708 119.190 119.800 0.163 0.000 2.077 229 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 229 Q C 2.296 178.335 176.000 0.066 0.000 0.989 229 Q CA 1.800 57.699 55.803 0.159 0.000 0.853 229 Q CB -0.420 28.380 28.738 0.104 0.000 0.907 229 Q HN 0.646 nan 8.270 nan 0.000 0.418 230 A N 0.878 123.718 122.820 0.033 0.000 1.859 230 A HA -0.278 4.043 4.320 0.002 0.000 0.218 230 A C 2.044 179.666 177.584 0.064 0.000 1.242 230 A CA 2.104 54.140 52.037 -0.002 0.000 0.661 230 A CB -1.292 17.744 19.000 0.061 0.000 0.842 230 A HN 0.455 nan 8.150 nan 0.000 0.455 231 L N -1.379 119.950 121.223 0.176 0.000 2.021 231 L HA -0.270 4.071 4.340 0.002 0.000 0.215 231 L C 2.856 179.850 176.870 0.208 0.000 1.074 231 L CA 2.028 57.016 54.840 0.247 0.000 0.760 231 L CB -0.662 41.477 42.059 0.134 0.000 0.889 231 L HN 0.373 nan 8.230 nan 0.000 0.433 232 R N 0.227 120.823 120.500 0.160 0.000 2.127 232 R HA -0.135 4.206 4.340 0.002 0.000 0.238 232 R C 2.125 178.471 176.300 0.077 0.000 1.134 232 R CA 1.434 57.624 56.100 0.151 0.000 0.975 232 R CB -0.551 29.890 30.300 0.236 0.000 0.865 232 R HN 0.515 nan 8.270 nan 0.000 0.447 233 G N -1.363 107.437 108.800 0.000 0.000 2.813 233 G HA2 -0.143 3.818 3.960 0.002 0.000 0.209 233 G HA3 -0.143 3.818 3.960 0.002 0.000 0.209 233 G C 0.871 175.702 174.900 -0.115 0.000 1.150 233 G CA -0.098 44.941 45.100 -0.101 0.000 0.785 233 G HN 0.177 nan 8.290 nan 0.000 0.535 234 F N 0.169 120.135 119.950 0.026 0.000 2.619 234 F HA 0.331 4.859 4.527 0.001 0.000 0.293 234 F C 1.962 177.770 175.800 0.014 0.000 1.119 234 F CA 0.275 58.286 58.000 0.017 0.000 1.445 234 F CB 0.685 39.694 39.000 0.016 0.000 1.119 234 F HN 0.229 nan 8.300 nan 0.000 0.573 235 G N -0.127 108.788 108.800 0.192 0.000 2.147 235 G HA2 0.125 4.086 3.960 0.002 0.000 0.128 235 G HA3 0.125 4.086 3.960 0.002 0.000 0.128 235 G C 0.019 174.972 174.900 0.089 0.000 1.026 235 G CA -0.290 44.877 45.100 0.112 0.000 0.693 235 G HN 0.520 nan 8.290 nan 0.000 0.499 236 A N -0.235 122.649 122.820 0.107 0.000 2.269 236 A HA 0.909 5.230 4.320 0.002 0.000 0.319 236 A C 0.404 178.029 177.584 0.069 0.000 1.110 236 A CA -0.313 51.768 52.037 0.074 0.000 0.847 236 A CB 0.860 19.908 19.000 0.079 0.000 1.161 236 A HN 0.747 nan 8.150 nan 0.000 0.497 237 R N 1.243 121.768 120.500 0.043 0.000 2.247 237 R HA 0.501 4.842 4.340 0.002 0.000 0.329 237 R C -1.552 174.775 176.300 0.045 0.000 1.014 237 R CA -0.256 55.873 56.100 0.048 0.000 0.907 237 R CB 0.451 30.764 30.300 0.022 0.000 1.146 237 R HN 0.471 nan 8.270 nan 0.000 0.499 238 V N 6.641 126.624 119.914 0.114 0.000 2.498 238 V HA 0.301 4.422 4.120 0.002 0.000 0.279 238 V C 0.517 176.645 176.094 0.056 0.000 1.048 238 V CA -0.327 62.012 62.300 0.065 0.000 0.967 238 V CB 1.172 33.041 31.823 0.078 0.000 0.988 238 V HN 0.677 nan 8.190 nan 0.000 0.473 239 I N 5.351 125.892 120.570 -0.050 0.000 2.493 239 I HA 0.548 4.719 4.170 0.002 0.000 0.298 239 I C -0.548 175.506 176.117 -0.104 0.000 0.998 239 I CA -0.503 60.768 61.300 -0.048 0.000 1.137 239 I CB 2.043 40.009 38.000 -0.057 0.000 1.310 239 I HN 0.442 nan 8.210 nan 0.000 0.445 240 I N 3.456 123.966 120.570 -0.100 0.000 2.569 240 I HA 0.365 4.536 4.170 0.002 0.000 0.296 240 I C -0.177 175.896 176.117 -0.073 0.000 1.028 240 I CA -0.267 60.962 61.300 -0.117 0.000 1.082 240 I CB 2.459 40.337 38.000 -0.204 0.000 1.264 240 I HN 0.557 nan 8.210 nan 0.000 0.429 241 T N 1.965 116.490 114.554 -0.048 0.000 2.812 241 T HA 0.653 5.004 4.350 0.002 0.000 0.282 241 T C -0.640 174.053 174.700 -0.012 0.000 0.990 241 T CA -0.628 61.453 62.100 -0.032 0.000 0.960 241 T CB 1.632 70.480 68.868 -0.033 0.000 0.948 241 T HN 0.444 nan 8.240 nan 0.000 0.438 242 E N 1.983 122.176 120.200 -0.011 0.000 2.416 242 E HA 0.446 4.797 4.350 0.002 0.000 0.273 242 E C 0.623 177.227 176.600 0.007 0.000 0.935 242 E CA -0.731 55.675 56.400 0.010 0.000 0.784 242 E CB 2.231 31.940 29.700 0.015 0.000 1.301 242 E HN 0.843 nan 8.360 nan 0.000 0.454 243 I N -2.595 117.984 120.570 0.016 0.000 3.790 243 I HA 0.350 4.521 4.170 0.002 0.000 0.305 243 I C 0.573 176.699 176.117 0.015 0.000 1.253 243 I CA -0.076 61.232 61.300 0.013 0.000 1.355 243 I CB 0.549 38.558 38.000 0.015 0.000 1.137 243 I HN 0.012 nan 8.210 nan 0.000 0.435 244 E N 3.476 123.690 120.200 0.023 0.000 2.229 244 E HA 0.234 4.585 4.350 0.002 0.000 0.283 244 E C -1.660 174.951 176.600 0.019 0.000 1.030 244 E CA -2.030 54.385 56.400 0.024 0.000 0.836 244 E CB 1.527 31.249 29.700 0.037 0.000 1.068 244 E HN 0.114 nan 8.360 nan 0.000 0.401 245 P HA -0.124 nan 4.420 nan 0.000 0.214 245 P C 1.626 178.931 177.300 0.009 0.000 1.162 245 P CA 0.949 64.052 63.100 0.005 0.000 0.879 245 P CB 0.398 32.100 31.700 0.003 0.000 0.786 246 I N 0.389 120.969 120.570 0.017 0.000 2.044 246 I HA -0.329 3.842 4.170 0.002 0.000 0.234 246 I C 2.504 178.645 176.117 0.041 0.000 1.031 246 I CA 1.813 63.127 61.300 0.024 0.000 1.305 246 I CB -0.963 37.053 38.000 0.027 0.000 1.026 246 I HN -0.019 nan 8.210 nan 0.000 0.392 247 N N 0.587 119.326 118.700 0.066 0.000 2.096 247 N HA -0.259 4.482 4.740 0.002 0.000 0.195 247 N C 1.814 177.363 175.510 0.066 0.000 1.017 247 N CA 1.721 54.847 53.050 0.127 0.000 0.870 247 N CB -0.245 38.328 38.487 0.143 0.000 1.024 247 N HN 0.451 nan 8.380 nan 0.000 0.434 248 A N 1.434 124.258 122.820 0.007 0.000 1.877 248 A HA -0.110 4.211 4.320 0.002 0.000 0.216 248 A C 2.201 179.738 177.584 -0.079 0.000 1.186 248 A CA 0.883 52.884 52.037 -0.060 0.000 0.620 248 A CB -0.706 18.274 19.000 -0.034 0.000 0.822 248 A HN 0.189 nan 8.150 nan 0.000 0.443 249 L N 0.238 121.440 121.223 -0.034 0.000 2.012 249 L HA -0.244 4.097 4.340 0.002 0.000 0.210 249 L C 2.545 179.393 176.870 -0.035 0.000 1.073 249 L CA 2.270 57.092 54.840 -0.029 0.000 0.748 249 L CB -1.031 41.023 42.059 -0.009 0.000 0.891 249 L HN 0.526 nan 8.230 nan 0.000 0.431 250 Q N -0.831 118.963 119.800 -0.009 0.000 2.029 250 Q HA -0.284 4.057 4.340 0.002 0.000 0.209 250 Q C 2.210 178.175 176.000 -0.058 0.000 0.999 250 Q CA 2.103 57.925 55.803 0.033 0.000 0.857 250 Q CB -0.536 28.306 28.738 0.174 0.000 0.926 250 Q HN 0.678 nan 8.270 nan 0.000 0.415 251 A N 1.317 123.931 122.820 -0.342 0.000 1.873 251 A HA -0.203 4.118 4.320 0.002 0.000 0.218 251 A C 2.379 179.887 177.584 -0.128 0.000 1.193 251 A CA 2.024 53.770 52.037 -0.485 0.000 0.629 251 A CB -1.029 17.460 19.000 -0.851 0.000 0.826 251 A HN 0.452 nan 8.150 nan 0.000 0.447 252 A N -1.237 121.513 122.820 -0.117 0.000 1.978 252 A HA -0.130 4.191 4.320 0.002 0.000 0.220 252 A C 2.059 179.610 177.584 -0.055 0.000 1.170 252 A CA 1.917 53.916 52.037 -0.063 0.000 0.636 252 A CB -0.454 18.513 19.000 -0.054 0.000 0.810 252 A HN 0.471 nan 8.150 nan 0.000 0.448 253 M N -1.136 118.436 119.600 -0.047 0.000 2.595 253 M HA 0.061 4.542 4.480 0.002 0.000 0.248 253 M C 1.060 177.334 176.300 -0.044 0.000 1.119 253 M CA 0.878 56.158 55.300 -0.034 0.000 1.079 253 M CB -0.388 32.204 32.600 -0.013 0.000 1.472 253 M HN 0.255 nan 8.290 nan 0.000 0.501 254 E N -0.182 119.980 120.200 -0.064 0.000 2.481 254 E HA 0.261 4.611 4.350 0.002 0.000 0.198 254 E C 1.229 177.650 176.600 -0.298 0.000 1.027 254 E CA 0.344 56.672 56.400 -0.119 0.000 0.900 254 E CB 0.021 29.717 29.700 -0.005 0.000 0.993 254 E HN 0.542 nan 8.360 nan 0.000 0.482 255 G N -0.133 108.540 108.800 -0.212 0.000 2.195 255 G HA2 -0.310 3.651 3.960 0.002 0.000 0.246 255 G HA3 -0.310 3.651 3.960 0.002 0.000 0.246 255 G C -0.059 174.713 174.900 -0.213 0.000 0.984 255 G CA 0.210 45.177 45.100 -0.222 0.000 0.633 255 G HN 0.205 nan 8.290 nan 0.000 0.525 256 Y N 1.182 121.441 120.300 -0.068 0.000 2.326 256 Y HA 0.480 5.031 4.550 0.003 0.000 0.333 256 Y C 0.889 176.738 175.900 -0.086 0.000 1.240 256 Y CA -0.484 57.568 58.100 -0.079 0.000 1.365 256 Y CB 0.696 39.082 38.460 -0.123 0.000 1.289 256 Y HN 0.336 nan 8.280 nan 0.000 0.548 257 E N 1.864 122.136 120.200 0.120 0.000 2.146 257 E HA 0.511 4.862 4.350 0.002 0.000 0.282 257 E C -1.764 174.838 176.600 0.004 0.000 0.989 257 E CA -0.564 55.857 56.400 0.035 0.000 0.799 257 E CB 0.687 30.401 29.700 0.024 0.000 1.088 257 E HN 0.407 nan 8.360 nan 0.000 0.397 258 V N 5.056 124.959 119.914 -0.020 0.000 2.398 258 V HA 0.458 4.579 4.120 0.002 0.000 0.286 258 V C 0.475 176.552 176.094 -0.028 0.000 1.026 258 V CA -0.015 62.261 62.300 -0.041 0.000 0.868 258 V CB 0.805 32.592 31.823 -0.061 0.000 0.982 258 V HN 1.000 nan 8.190 nan 0.000 0.443 259 T N 0.522 115.059 114.554 -0.028 0.000 2.606 259 T HA 0.557 4.908 4.350 0.002 0.000 0.280 259 T C -0.025 174.663 174.700 -0.020 0.000 1.074 259 T CA 0.000 62.089 62.100 -0.019 0.000 1.140 259 T CB 1.609 70.470 68.868 -0.012 0.000 1.631 259 T HN 0.740 nan 8.240 nan 0.000 0.464 260 T N -1.316 113.229 114.554 -0.014 0.000 2.952 260 T HA 0.539 4.890 4.350 0.002 0.000 0.286 260 T C 1.047 175.728 174.700 -0.031 0.000 1.024 260 T CA -0.624 61.466 62.100 -0.016 0.000 1.029 260 T CB 1.420 70.288 68.868 -0.000 0.000 1.094 260 T HN 0.600 nan 8.240 nan 0.000 0.515 261 M N 0.778 120.336 119.600 -0.071 0.000 2.254 261 M HA 0.044 4.525 4.480 0.002 0.000 0.265 261 M C 1.358 177.574 176.300 -0.140 0.000 1.066 261 M CA 1.527 56.724 55.300 -0.172 0.000 1.123 261 M CB -1.066 31.297 32.600 -0.395 0.000 1.388 261 M HN 0.705 nan 8.290 nan 0.000 0.425 262 D N 0.195 120.602 120.400 0.012 0.000 2.149 262 D HA -0.171 4.470 4.640 0.002 0.000 0.198 262 D C 1.860 178.205 176.300 0.075 0.000 0.990 262 D CA 1.207 55.287 54.000 0.133 0.000 0.839 262 D CB -0.107 40.754 40.800 0.102 0.000 0.948 262 D HN 0.394 nan 8.370 nan 0.000 0.460 263 E N -0.210 120.013 120.200 0.037 0.000 2.250 263 E HA 0.126 4.477 4.350 0.002 0.000 0.192 263 E C 1.772 178.394 176.600 0.036 0.000 0.986 263 E CA 0.270 56.689 56.400 0.033 0.000 0.849 263 E CB 0.078 29.789 29.700 0.019 0.000 0.797 263 E HN 0.170 nan 8.360 nan 0.000 0.482 264 A N 0.532 123.370 122.820 0.029 0.000 2.132 264 A HA -0.068 4.253 4.320 0.002 0.000 0.213 264 A C 2.291 179.954 177.584 0.132 0.000 1.154 264 A CA 0.797 52.861 52.037 0.044 0.000 0.753 264 A CB -0.707 18.299 19.000 0.010 0.000 0.826 264 A HN 0.444 nan 8.150 nan 0.000 0.469 265 C N -1.034 118.343 119.300 0.128 0.000 2.491 265 C HA 0.169 4.630 4.460 0.002 0.000 0.277 265 C C 1.914 177.027 174.990 0.205 0.000 1.455 265 C CA 0.571 59.702 59.018 0.189 0.000 1.758 265 C CB -1.296 26.438 27.740 -0.009 0.000 1.745 265 C HN 0.513 nan 8.230 nan 0.000 0.558 266 K N 0.431 120.916 120.400 0.143 0.000 2.356 266 K HA 0.089 4.410 4.320 0.002 0.000 0.195 266 K C 2.042 178.709 176.600 0.112 0.000 1.037 266 K CA 0.493 56.852 56.287 0.120 0.000 1.014 266 K CB 0.039 32.588 32.500 0.082 0.000 0.815 266 K HN 0.495 nan 8.250 nan 0.000 0.507 267 E N 0.446 120.705 120.200 0.100 0.000 2.256 267 E HA 0.044 4.395 4.350 0.002 0.000 0.198 267 E C 0.912 177.519 176.600 0.010 0.000 0.908 267 E CA 0.121 56.550 56.400 0.048 0.000 0.915 267 E CB 0.302 30.011 29.700 0.016 0.000 0.890 267 E HN 0.203 nan 8.360 nan 0.000 0.484 268 G N 1.333 110.107 108.800 -0.044 0.000 2.630 268 G HA2 -0.070 3.891 3.960 0.002 0.000 0.236 268 G HA3 -0.070 3.891 3.960 0.002 0.000 0.236 268 G C 0.553 175.359 174.900 -0.156 0.000 1.248 268 G CA -0.169 44.737 45.100 -0.322 0.000 0.844 268 G HN 0.136 nan 8.290 nan 0.000 0.588 269 N N -0.490 118.078 118.700 -0.220 0.000 2.503 269 N HA 0.094 4.835 4.740 0.002 0.000 0.210 269 N C 0.354 175.849 175.510 -0.024 0.000 1.077 269 N CA 0.291 53.319 53.050 -0.038 0.000 0.855 269 N CB 0.892 39.357 38.487 -0.036 0.000 1.323 269 N HN 0.384 nan 8.380 nan 0.000 0.452 270 I N 1.300 121.757 120.570 -0.188 0.000 2.406 270 I HA 0.344 4.515 4.170 0.002 0.000 0.290 270 I C -1.233 174.719 176.117 -0.275 0.000 0.999 270 I CA -0.579 60.664 61.300 -0.096 0.000 1.124 270 I CB 1.285 39.246 38.000 -0.065 0.000 1.289 270 I HN -0.231 nan 8.210 nan 0.000 0.441 271 F N 5.681 125.636 119.950 0.008 0.000 2.426 271 F HA 0.517 5.046 4.527 0.004 0.000 0.348 271 F C -0.130 175.668 175.800 -0.004 0.000 1.124 271 F CA -0.775 57.217 58.000 -0.014 0.000 1.008 271 F CB 1.874 40.854 39.000 -0.034 0.000 1.139 271 F HN 0.019 nan 8.300 nan 0.000 0.452 272 V N 1.599 121.573 119.914 0.101 0.000 2.487 272 V HA 0.540 4.661 4.120 0.002 0.000 0.298 272 V C -0.299 175.828 176.094 0.055 0.000 1.028 272 V CA -0.965 61.377 62.300 0.070 0.000 0.860 272 V CB 1.737 33.578 31.823 0.028 0.000 0.991 272 V HN 0.761 nan 8.190 nan 0.000 0.427 273 T N -0.541 114.047 114.554 0.057 0.000 2.758 273 T HA 0.440 4.791 4.350 0.002 0.000 0.285 273 T C 0.696 175.415 174.700 0.032 0.000 0.981 273 T CA 0.200 62.324 62.100 0.040 0.000 0.965 273 T CB 1.382 70.275 68.868 0.042 0.000 0.927 273 T HN 0.893 nan 8.240 nan 0.000 0.448 274 T N -0.422 114.144 114.554 0.020 0.000 3.010 274 T HA 0.202 4.553 4.350 0.002 0.000 0.257 274 T C 0.755 175.465 174.700 0.018 0.000 1.020 274 T CA -0.178 61.930 62.100 0.014 0.000 0.938 274 T CB -0.237 68.627 68.868 -0.007 0.000 1.049 274 T HN 0.612 nan 8.240 nan 0.000 0.522 275 T N 1.612 116.178 114.554 0.020 0.000 2.903 275 T HA 0.435 4.786 4.350 0.002 0.000 0.314 275 T C 1.352 176.066 174.700 0.025 0.000 1.078 275 T CA 0.248 62.359 62.100 0.019 0.000 1.114 275 T CB 0.850 69.727 68.868 0.015 0.000 0.987 275 T HN 0.406 nan 8.240 nan 0.000 0.548 276 G N -0.436 108.370 108.800 0.009 0.000 3.393 276 G HA2 0.330 4.291 3.960 0.002 0.000 0.255 276 G HA3 0.330 4.291 3.960 0.002 0.000 0.255 276 G C 0.506 175.402 174.900 -0.006 0.000 1.097 276 G CA -0.128 44.977 45.100 0.008 0.000 0.780 276 G HN 0.976 nan 8.290 nan 0.000 0.540 277 C N -0.464 118.835 119.300 -0.001 0.000 2.822 277 C HA 0.836 5.297 4.460 0.002 0.000 0.341 277 C C 0.753 175.755 174.990 0.018 0.000 1.301 277 C CA -0.918 58.097 59.018 -0.004 0.000 1.706 277 C CB 1.227 28.956 27.740 -0.018 0.000 2.178 277 C HN 0.387 nan 8.230 nan 0.000 0.481 278 V N 0.650 120.572 119.914 0.014 0.000 3.051 278 V HA 0.356 4.477 4.120 0.002 0.000 0.306 278 V C 0.000 176.106 176.094 0.019 0.000 1.083 278 V CA 0.316 62.629 62.300 0.021 0.000 1.104 278 V CB 0.211 32.042 31.823 0.014 0.000 1.027 278 V HN 1.056 nan 8.190 nan 0.000 0.483 279 D N 0.830 121.244 120.400 0.024 0.000 2.737 279 D HA -0.174 4.467 4.640 0.002 0.000 0.238 279 D C 0.594 176.902 176.300 0.013 0.000 1.157 279 D CA 0.625 54.637 54.000 0.019 0.000 0.694 279 D CB -0.709 40.100 40.800 0.015 0.000 1.021 279 D HN 0.495 nan 8.370 nan 0.000 0.420 280 I N -0.401 120.169 120.570 -0.001 0.000 2.339 280 I HA 0.016 4.187 4.170 0.002 0.000 0.245 280 I C 1.544 177.608 176.117 -0.088 0.000 1.096 280 I CA 0.717 61.999 61.300 -0.031 0.000 1.408 280 I CB -0.120 37.864 38.000 -0.026 0.000 1.092 280 I HN 0.169 nan 8.210 nan 0.000 0.423 281 I N 1.784 122.284 120.570 -0.116 0.000 2.359 281 I HA 0.182 4.353 4.170 0.002 0.000 0.284 281 I C -0.344 175.654 176.117 -0.198 0.000 1.018 281 I CA -0.286 60.862 61.300 -0.253 0.000 1.173 281 I CB 1.426 39.155 38.000 -0.452 0.000 1.326 281 I HN -0.098 nan 8.210 nan 0.000 0.462 282 L N 4.615 125.833 121.223 -0.007 0.000 2.635 282 L HA 0.561 4.902 4.340 0.002 0.000 0.250 282 L C 1.636 178.216 176.870 -0.484 0.000 1.117 282 L CA 0.168 54.862 54.840 -0.243 0.000 0.834 282 L CB 0.489 42.345 42.059 -0.337 0.000 1.544 282 L HN 0.538 nan 8.230 nan 0.000 0.511 283 G N -0.947 107.468 108.800 -0.643 0.000 2.453 283 G HA2 -0.138 3.823 3.960 0.002 0.000 0.215 283 G HA3 -0.138 3.823 3.960 0.002 0.000 0.215 283 G C 1.510 175.856 174.900 -0.922 0.000 1.147 283 G CA 0.519 44.834 45.100 -1.309 0.000 0.802 283 G HN 0.588 nan 8.290 nan 0.000 0.535 284 R N -0.160 119.913 120.500 -0.712 0.000 2.211 284 R HA -0.121 4.220 4.340 0.002 0.000 0.240 284 R C 1.837 177.821 176.300 -0.528 0.000 1.144 284 R CA 1.753 57.517 56.100 -0.561 0.000 0.992 284 R CB -0.334 29.621 30.300 -0.574 0.000 0.869 284 R HN 0.601 nan 8.270 nan 0.000 0.462 285 H N -1.600 117.247 119.070 -0.372 0.000 2.334 285 H HA 0.092 4.649 4.556 0.001 0.000 0.315 285 H C 1.519 176.657 175.328 -0.316 0.000 1.056 285 H CA 0.919 56.752 56.048 -0.359 0.000 1.418 285 H CB -0.267 29.194 29.762 -0.502 0.000 1.464 285 H HN 0.007 nan 8.280 nan 0.000 0.587 286 F N 2.027 121.808 119.950 -0.281 0.000 2.127 286 F HA -0.278 4.248 4.527 -0.002 0.000 0.299 286 F C 2.010 177.721 175.800 -0.149 0.000 1.068 286 F CA 1.691 59.535 58.000 -0.260 0.000 1.263 286 F CB -0.507 38.267 39.000 -0.378 0.000 1.016 286 F HN 0.312 nan 8.300 nan 0.000 0.491 287 E N -0.738 119.445 120.200 -0.028 0.000 2.409 287 E HA -0.167 4.184 4.350 0.002 0.000 0.198 287 E C 1.691 178.322 176.600 0.053 0.000 1.024 287 E CA 0.804 57.219 56.400 0.026 0.000 0.861 287 E CB -0.137 29.543 29.700 -0.034 0.000 0.788 287 E HN 0.599 nan 8.360 nan 0.000 0.521 288 Q N -0.761 119.073 119.800 0.057 0.000 2.245 288 Q HA 0.196 4.537 4.340 0.002 0.000 0.236 288 Q C 0.630 176.723 176.000 0.155 0.000 0.842 288 Q CA -0.090 55.767 55.803 0.091 0.000 0.945 288 Q CB 0.599 29.372 28.738 0.058 0.000 1.122 288 Q HN 0.273 nan 8.270 nan 0.000 0.506 289 M N 1.735 121.425 119.600 0.150 0.000 2.252 289 M HA 0.036 4.517 4.480 0.002 0.000 0.321 289 M C 0.434 176.861 176.300 0.211 0.000 1.070 289 M CA 0.779 56.184 55.300 0.175 0.000 1.143 289 M CB 0.432 33.100 32.600 0.114 0.000 1.498 289 M HN -0.131 nan 8.290 nan 0.000 0.445 290 K N 1.024 121.501 120.400 0.129 0.000 2.230 290 K HA 0.009 4.330 4.320 0.002 0.000 0.253 290 K C -0.482 175.979 176.600 -0.231 0.000 1.008 290 K CA -0.346 55.907 56.287 -0.056 0.000 0.910 290 K CB 0.280 32.782 32.500 0.003 0.000 0.994 290 K HN 0.490 nan 8.250 nan 0.000 0.495 291 D N 1.548 121.625 120.400 -0.539 0.000 2.434 291 D HA -0.057 4.584 4.640 0.002 0.000 0.252 291 D C -0.343 175.896 176.300 -0.102 0.000 1.185 291 D CA 0.939 54.702 54.000 -0.395 0.000 0.886 291 D CB 0.160 40.757 40.800 -0.338 0.000 1.148 291 D HN 0.470 nan 8.370 nan 0.000 0.483 292 D N 1.423 121.818 120.400 -0.008 0.000 3.099 292 D HA -0.174 4.467 4.640 0.002 0.000 0.213 292 D C -0.265 176.081 176.300 0.076 0.000 1.121 292 D CA 0.917 54.942 54.000 0.041 0.000 0.951 292 D CB -1.447 39.364 40.800 0.018 0.000 1.102 292 D HN 0.599 nan 8.370 nan 0.000 0.423 293 A N 0.154 123.039 122.820 0.109 0.000 2.586 293 A HA 0.300 4.621 4.320 0.002 0.000 0.231 293 A C 0.761 178.465 177.584 0.201 0.000 1.055 293 A CA 0.536 52.685 52.037 0.188 0.000 0.756 293 A CB 0.268 19.444 19.000 0.293 0.000 0.988 293 A HN 0.342 nan 8.150 nan 0.000 0.509 294 I N 1.819 122.515 120.570 0.210 0.000 2.336 294 I HA 0.392 4.563 4.170 0.002 0.000 0.292 294 I C -0.652 175.624 176.117 0.265 0.000 0.991 294 I CA -0.489 60.921 61.300 0.184 0.000 1.227 294 I CB 1.699 39.765 38.000 0.110 0.000 1.366 294 I HN 0.298 nan 8.210 nan 0.000 0.466 295 V N 5.754 125.814 119.914 0.242 0.000 2.531 295 V HA 0.534 4.655 4.120 0.002 0.000 0.301 295 V C -0.307 175.903 176.094 0.193 0.000 1.034 295 V CA -0.559 61.894 62.300 0.255 0.000 0.865 295 V CB 1.582 33.557 31.823 0.254 0.000 0.995 295 V HN 1.005 nan 8.190 nan 0.000 0.424 296 C N 2.334 121.733 119.300 0.166 0.000 3.241 296 C HA 0.899 5.360 4.460 0.002 0.000 0.312 296 C C -0.827 174.227 174.990 0.107 0.000 1.350 296 C CA -0.893 58.201 59.018 0.126 0.000 1.415 296 C CB 1.522 29.322 27.740 0.100 0.000 1.770 296 C HN 0.856 nan 8.230 nan 0.000 0.466 297 N N -0.068 118.687 118.700 0.092 0.000 2.314 297 N HA 0.621 5.362 4.740 0.002 0.000 0.294 297 N C -0.566 174.975 175.510 0.053 0.000 1.029 297 N CA -0.738 52.356 53.050 0.074 0.000 0.845 297 N CB 1.644 40.180 38.487 0.083 0.000 1.321 297 N HN 0.846 nan 8.380 nan 0.000 0.481 298 I N 1.670 122.265 120.570 0.042 0.000 4.070 298 I HA 0.469 4.640 4.170 0.002 0.000 0.328 298 I C 1.022 177.149 176.117 0.016 0.000 1.298 298 I CA -0.157 61.160 61.300 0.027 0.000 1.173 298 I CB -0.082 37.940 38.000 0.036 0.000 1.051 298 I HN 0.678 nan 8.210 nan 0.000 0.409 299 G N -0.952 107.865 108.800 0.030 0.000 2.664 299 G HA2 -0.096 3.865 3.960 0.002 0.000 0.242 299 G HA3 -0.096 3.865 3.960 0.002 0.000 0.242 299 G C 0.544 175.451 174.900 0.012 0.000 1.225 299 G CA 0.287 45.410 45.100 0.038 0.000 0.849 299 G HN 0.464 nan 8.290 nan 0.000 0.581 300 H N 0.220 119.219 119.070 -0.119 0.000 2.319 300 H HA -0.046 4.510 4.556 0.000 0.000 0.297 300 H C 0.455 175.537 175.328 -0.410 0.000 1.097 300 H CA 1.505 57.366 56.048 -0.311 0.000 1.285 300 H CB -0.015 29.436 29.762 -0.520 0.000 1.368 300 H HN 0.325 nan 8.280 nan 0.000 0.495 301 F N 0.185 120.259 119.950 0.207 0.000 2.461 301 F HA 0.140 4.673 4.527 0.010 0.000 0.332 301 F C 0.923 176.759 175.800 0.060 0.000 1.073 301 F CA -0.735 57.339 58.000 0.123 0.000 1.017 301 F CB 0.642 39.703 39.000 0.102 0.000 1.301 301 F HN 0.209 nan 8.300 nan 0.000 0.492 302 D N 0.277 120.837 120.400 0.267 0.000 2.894 302 D HA 0.083 4.724 4.640 0.002 0.000 0.248 302 D C 0.395 176.775 176.300 0.134 0.000 1.291 302 D CA 0.230 54.327 54.000 0.161 0.000 0.840 302 D CB 0.099 40.976 40.800 0.128 0.000 1.044 302 D HN 0.390 nan 8.370 nan 0.000 0.484 303 V N -3.334 116.659 119.914 0.133 0.000 3.276 303 V HA 0.196 4.317 4.120 0.002 0.000 0.319 303 V C 1.422 177.565 176.094 0.081 0.000 1.427 303 V CA -0.239 62.115 62.300 0.091 0.000 1.102 303 V CB 0.342 32.199 31.823 0.057 0.000 1.020 303 V HN -0.015 nan 8.190 nan 0.000 0.456 304 E N 1.628 121.881 120.200 0.089 0.000 2.051 304 E HA 0.176 4.527 4.350 0.002 0.000 0.189 304 E C 0.475 177.104 176.600 0.049 0.000 0.979 304 E CA 0.935 57.372 56.400 0.063 0.000 0.803 304 E CB 0.356 30.095 29.700 0.064 0.000 0.761 304 E HN 0.599 nan 8.360 nan 0.000 0.451 305 I N 2.540 123.156 120.570 0.077 0.000 2.331 305 I HA 0.044 4.215 4.170 0.002 0.000 0.292 305 I C 0.075 176.287 176.117 0.158 0.000 0.998 305 I CA -0.545 60.810 61.300 0.093 0.000 1.267 305 I CB 1.127 39.214 38.000 0.145 0.000 1.386 305 I HN -0.176 nan 8.210 nan 0.000 0.476 306 D N 6.531 127.044 120.400 0.188 0.000 2.541 306 D HA 0.041 4.682 4.640 0.002 0.000 0.231 306 D C 1.089 177.574 176.300 0.308 0.000 1.163 306 D CA 0.067 54.208 54.000 0.236 0.000 1.077 306 D CB 0.551 41.483 40.800 0.220 0.000 1.110 306 D HN 0.292 nan 8.370 nan 0.000 0.499 307 V N 2.726 122.766 119.914 0.210 0.000 2.720 307 V HA -0.252 3.869 4.120 0.002 0.000 0.256 307 V C 2.126 178.262 176.094 0.071 0.000 1.082 307 V CA 1.320 63.700 62.300 0.132 0.000 1.101 307 V CB -0.457 31.450 31.823 0.139 0.000 0.693 307 V HN 0.305 nan 8.190 nan 0.000 0.479 308 K N -0.261 120.205 120.400 0.110 0.000 2.002 308 K HA -0.189 4.132 4.320 0.002 0.000 0.209 308 K C 1.733 178.368 176.600 0.057 0.000 1.048 308 K CA 1.813 58.145 56.287 0.074 0.000 0.930 308 K CB -0.658 31.895 32.500 0.088 0.000 0.714 308 K HN 0.538 nan 8.250 nan 0.000 0.438 309 W N 1.765 123.039 121.300 -0.044 0.000 2.301 309 W HA -0.251 4.407 4.660 -0.004 0.000 0.325 309 W C 1.522 177.920 176.519 -0.201 0.000 1.250 309 W CA 1.736 59.038 57.345 -0.072 0.000 1.261 309 W CB -0.392 29.073 29.460 0.008 0.000 1.157 309 W HN -0.028 nan 8.180 nan 0.000 0.473 310 L N 0.475 121.683 121.223 -0.025 0.000 1.978 310 L HA -0.368 3.973 4.340 0.002 0.000 0.218 310 L C 2.281 178.805 176.870 -0.578 0.000 1.075 310 L CA 2.170 56.693 54.840 -0.529 0.000 0.767 310 L CB -1.403 40.107 42.059 -0.916 0.000 0.890 310 L HN 0.095 nan 8.230 nan 0.000 0.434 311 N N 0.132 118.629 118.700 -0.337 0.000 2.192 311 N HA -0.217 4.524 4.740 0.002 0.000 0.188 311 N C 1.360 176.767 175.510 -0.172 0.000 1.013 311 N CA 1.472 54.438 53.050 -0.140 0.000 0.863 311 N CB -0.138 38.335 38.487 -0.024 0.000 0.990 311 N HN 0.563 nan 8.380 nan 0.000 0.430 312 E N -1.214 118.825 120.200 -0.269 0.000 2.569 312 E HA 0.137 4.488 4.350 0.002 0.000 0.205 312 E C -0.123 176.193 176.600 -0.474 0.000 1.006 312 E CA -0.113 56.116 56.400 -0.284 0.000 0.985 312 E CB 0.103 29.683 29.700 -0.200 0.000 1.060 312 E HN 0.165 nan 8.360 nan 0.000 0.460 313 N N 0.326 118.616 118.700 -0.684 0.000 2.036 313 N HA 0.137 4.878 4.740 0.002 0.000 0.228 313 N C -0.528 174.600 175.510 -0.636 0.000 1.368 313 N CA 0.098 52.598 53.050 -0.917 0.000 0.846 313 N CB 1.716 38.905 38.487 -2.163 0.000 1.145 313 N HN 0.163 nan 8.380 nan 0.000 0.502 314 A N 0.721 123.285 122.820 -0.427 0.000 2.310 314 A HA 0.485 4.806 4.320 0.002 0.000 0.299 314 A C 1.527 179.061 177.584 -0.083 0.000 1.147 314 A CA -0.376 51.545 52.037 -0.195 0.000 0.818 314 A CB 1.010 19.964 19.000 -0.077 0.000 1.096 314 A HN -0.100 nan 8.150 nan 0.000 0.495 315 V N 1.349 121.244 119.914 -0.032 0.000 2.261 315 V HA -0.106 4.015 4.120 0.002 0.000 0.246 315 V C 0.986 177.082 176.094 0.003 0.000 1.047 315 V CA 2.442 64.733 62.300 -0.016 0.000 1.015 315 V CB -0.944 30.881 31.823 0.002 0.000 0.642 315 V HN 1.015 nan 8.190 nan 0.000 0.446 316 E N -0.515 119.706 120.200 0.035 0.000 2.352 316 E HA 0.448 4.799 4.350 0.002 0.000 0.280 316 E C -0.887 175.737 176.600 0.040 0.000 0.930 316 E CA -0.902 55.514 56.400 0.026 0.000 0.765 316 E CB 1.859 31.562 29.700 0.004 0.000 1.219 316 E HN 0.058 nan 8.360 nan 0.000 0.434 317 K N 3.429 123.820 120.400 -0.015 0.000 2.483 317 K HA 0.393 4.713 4.320 0.002 0.000 0.256 317 K C -1.551 174.921 176.600 -0.214 0.000 0.961 317 K CA -0.632 55.530 56.287 -0.209 0.000 0.873 317 K CB 1.809 34.145 32.500 -0.273 0.000 1.107 317 K HN 0.492 nan 8.250 nan 0.000 0.432 318 V N 3.289 123.073 119.914 -0.217 0.000 2.850 318 V HA 0.335 4.456 4.120 0.002 0.000 0.315 318 V C 0.034 176.026 176.094 -0.169 0.000 1.064 318 V CA -0.994 61.218 62.300 -0.147 0.000 0.979 318 V CB 1.789 33.557 31.823 -0.091 0.000 1.039 318 V HN 0.781 nan 8.190 nan 0.000 0.452 319 N N 1.954 120.584 118.700 -0.117 0.000 2.476 319 N HA 0.253 4.994 4.740 0.002 0.000 0.257 319 N C 0.139 175.604 175.510 -0.074 0.000 0.970 319 N CA -0.457 52.530 53.050 -0.105 0.000 0.938 319 N CB 1.591 40.025 38.487 -0.088 0.000 1.144 319 N HN 0.452 nan 8.380 nan 0.000 0.500 320 I N 3.286 123.815 120.570 -0.070 0.000 2.333 320 I HA -0.025 4.146 4.170 0.002 0.000 0.246 320 I C 0.958 177.049 176.117 -0.043 0.000 1.106 320 I CA 1.343 62.613 61.300 -0.049 0.000 1.411 320 I CB -0.420 37.555 38.000 -0.042 0.000 1.082 320 I HN 0.664 nan 8.210 nan 0.000 0.420 321 K N -0.696 119.674 120.400 -0.050 0.000 2.642 321 K HA 0.366 4.687 4.320 0.002 0.000 0.290 321 K C -3.029 173.533 176.600 -0.064 0.000 1.006 321 K CA -1.576 54.684 56.287 -0.046 0.000 0.869 321 K CB 1.349 33.828 32.500 -0.034 0.000 1.499 321 K HN -0.377 nan 8.250 nan 0.000 0.403 322 P HA -0.081 nan 4.420 nan 0.000 0.255 322 P C -0.879 176.335 177.300 -0.143 0.000 1.151 322 P CA 1.033 64.072 63.100 -0.102 0.000 0.767 322 P CB 0.265 31.920 31.700 -0.075 0.000 0.736 323 Q N -0.506 119.170 119.800 -0.207 0.000 2.360 323 Q HA -0.138 4.203 4.340 0.002 0.000 0.192 323 Q C -0.449 175.484 176.000 -0.112 0.000 0.615 323 Q CA 1.094 56.760 55.803 -0.228 0.000 1.355 323 Q CB -1.967 26.618 28.738 -0.254 0.000 1.324 323 Q HN 0.321 nan 8.270 nan 0.000 0.885 324 V N 1.165 121.026 119.914 -0.088 0.000 2.417 324 V HA 0.618 4.739 4.120 0.002 0.000 0.291 324 V C -0.141 175.904 176.094 -0.081 0.000 1.024 324 V CA -0.608 61.658 62.300 -0.057 0.000 0.861 324 V CB 2.032 33.829 31.823 -0.044 0.000 0.985 324 V HN 0.072 nan 8.190 nan 0.000 0.436 325 D N 3.668 124.017 120.400 -0.085 0.000 2.863 325 D HA 0.344 4.985 4.640 0.002 0.000 0.245 325 D C -0.637 175.540 176.300 -0.206 0.000 1.211 325 D CA -0.605 53.279 54.000 -0.194 0.000 0.888 325 D CB 2.750 43.371 40.800 -0.297 0.000 1.483 325 D HN 0.374 nan 8.370 nan 0.000 0.533 326 R N 2.362 122.732 120.500 -0.216 0.000 2.207 326 R HA 0.315 4.656 4.340 0.002 0.000 0.334 326 R C -0.989 175.193 176.300 -0.198 0.000 1.013 326 R CA -0.423 55.603 56.100 -0.123 0.000 0.858 326 R CB 0.720 30.984 30.300 -0.060 0.000 1.094 326 R HN 0.397 nan 8.270 nan 0.000 0.457 327 Y N 2.912 123.211 120.300 -0.003 0.000 2.361 327 Y HA 0.249 4.801 4.550 0.002 0.000 0.332 327 Y C -0.051 175.851 175.900 0.004 0.000 1.101 327 Y CA -0.877 57.213 58.100 -0.018 0.000 1.137 327 Y CB 1.489 39.918 38.460 -0.051 0.000 1.207 327 Y HN 0.343 nan 8.280 nan 0.000 0.463 328 L N 5.349 126.679 121.223 0.177 0.000 2.297 328 L HA 0.380 4.721 4.340 0.002 0.000 0.277 328 L C -0.829 176.101 176.870 0.101 0.000 1.040 328 L CA -0.295 54.614 54.840 0.114 0.000 0.867 328 L CB -0.382 41.718 42.059 0.067 0.000 1.244 328 L HN 0.555 nan 8.230 nan 0.000 0.433 329 L N 3.854 125.150 121.223 0.120 0.000 2.482 329 L HA 0.073 4.414 4.340 0.002 0.000 0.273 329 L C 1.480 178.389 176.870 0.065 0.000 1.228 329 L CA -0.023 54.880 54.840 0.104 0.000 0.827 329 L CB 0.248 42.410 42.059 0.172 0.000 1.099 329 L HN 0.606 nan 8.230 nan 0.000 0.494 330 K N 1.194 121.620 120.400 0.044 0.000 2.515 330 K HA -0.103 4.218 4.320 0.002 0.000 0.196 330 K C 0.876 177.487 176.600 0.019 0.000 1.038 330 K CA 0.717 57.015 56.287 0.019 0.000 0.967 330 K CB -0.161 32.340 32.500 0.001 0.000 0.780 330 K HN 0.577 nan 8.250 nan 0.000 0.483 331 N N -0.820 117.892 118.700 0.019 0.000 2.235 331 N HA 0.033 4.774 4.740 0.002 0.000 0.209 331 N C 0.939 176.417 175.510 -0.053 0.000 1.122 331 N CA 0.636 53.662 53.050 -0.041 0.000 0.845 331 N CB 0.816 39.242 38.487 -0.101 0.000 1.004 331 N HN 0.140 nan 8.380 nan 0.000 0.499 332 G N -0.407 108.408 108.800 0.026 0.000 2.299 332 G HA2 -0.308 3.653 3.960 0.002 0.000 0.237 332 G HA3 -0.308 3.653 3.960 0.002 0.000 0.237 332 G C -0.025 174.979 174.900 0.174 0.000 1.027 332 G CA 0.218 45.362 45.100 0.073 0.000 0.619 332 G HN 0.626 nan 8.290 nan 0.000 0.513 333 H N 0.754 119.866 119.070 0.068 0.000 2.771 333 H HA 0.517 5.073 4.556 0.001 0.000 0.364 333 H C 0.755 176.136 175.328 0.088 0.000 1.133 333 H CA -0.089 56.007 56.048 0.079 0.000 1.423 333 H CB 0.506 30.322 29.762 0.091 0.000 1.425 333 H HN 0.255 nan 8.280 nan 0.000 0.606 334 R N 1.205 121.818 120.500 0.189 0.000 2.832 334 R HA 0.461 4.802 4.340 0.002 0.000 0.271 334 R C -0.982 175.408 176.300 0.150 0.000 0.996 334 R CA -0.597 55.590 56.100 0.146 0.000 0.977 334 R CB 1.399 31.756 30.300 0.095 0.000 1.168 334 R HN 0.444 nan 8.270 nan 0.000 0.482 335 I N 3.471 124.145 120.570 0.174 0.000 2.529 335 I HA 0.296 4.467 4.170 0.002 0.000 0.284 335 I C -0.582 175.655 176.117 0.199 0.000 1.088 335 I CA -0.451 60.965 61.300 0.194 0.000 1.062 335 I CB 1.638 39.759 38.000 0.203 0.000 1.218 335 I HN 0.533 nan 8.210 nan 0.000 0.442 336 I N 6.092 126.753 120.570 0.153 0.000 2.363 336 I HA 0.240 4.411 4.170 0.002 0.000 0.292 336 I C 0.040 176.249 176.117 0.152 0.000 1.075 336 I CA -0.212 61.156 61.300 0.114 0.000 1.333 336 I CB 1.201 39.247 38.000 0.077 0.000 1.415 336 I HN 0.340 nan 8.210 nan 0.000 0.502 337 L N 7.791 129.110 121.223 0.160 0.000 2.282 337 L HA 0.479 4.820 4.340 0.002 0.000 0.288 337 L C -0.527 176.409 176.870 0.110 0.000 1.033 337 L CA -0.710 54.242 54.840 0.186 0.000 0.807 337 L CB 1.560 43.791 42.059 0.287 0.000 1.209 337 L HN 0.523 nan 8.230 nan 0.000 0.423 338 L N 5.822 127.108 121.223 0.105 0.000 2.264 338 L HA 0.400 4.741 4.340 0.002 0.000 0.289 338 L C 1.153 178.061 176.870 0.064 0.000 1.044 338 L CA -0.181 54.696 54.840 0.063 0.000 0.807 338 L CB 1.361 43.456 42.059 0.061 0.000 1.192 338 L HN 0.907 nan 8.230 nan 0.000 0.425 339 A N 2.572 125.399 122.820 0.012 0.000 2.861 339 A HA -0.262 4.059 4.320 0.002 0.000 0.261 339 A C 0.723 178.382 177.584 0.126 0.000 1.351 339 A CA 1.218 53.261 52.037 0.011 0.000 0.904 339 A CB -1.999 17.051 19.000 0.084 0.000 1.076 339 A HN 0.997 nan 8.150 nan 0.000 0.729 340 E N -3.865 116.408 120.200 0.121 0.000 2.416 340 E HA -0.142 4.209 4.350 0.002 0.000 0.249 340 E C 1.290 178.007 176.600 0.195 0.000 1.124 340 E CA 1.058 57.568 56.400 0.182 0.000 0.732 340 E CB -2.251 27.582 29.700 0.222 0.000 1.286 340 E HN 2.533 nan 8.360 nan 0.000 0.394 341 G N -0.088 108.816 108.800 0.174 0.000 2.212 341 G HA2 -0.413 3.548 3.960 0.002 0.000 0.266 341 G HA3 -0.413 3.548 3.960 0.002 0.000 0.266 341 G C 0.487 175.471 174.900 0.140 0.000 0.978 341 G CA 0.801 45.996 45.100 0.159 0.000 0.632 341 G HN 0.414 nan 8.290 nan 0.000 0.537 342 R N -0.533 120.063 120.500 0.159 0.000 2.574 342 R HA 0.635 4.976 4.340 0.002 0.000 0.266 342 R C 0.253 176.602 176.300 0.081 0.000 1.157 342 R CA -1.092 55.082 56.100 0.123 0.000 1.187 342 R CB 0.325 30.727 30.300 0.170 0.000 1.179 342 R HN 0.066 nan 8.270 nan 0.000 0.600 343 L N 1.466 122.693 121.223 0.008 0.000 2.700 343 L HA -0.127 4.214 4.340 0.002 0.000 0.276 343 L C 1.445 178.321 176.870 0.010 0.000 1.200 343 L CA 0.712 55.529 54.840 -0.039 0.000 0.951 343 L CB 0.240 42.198 42.059 -0.168 0.000 1.226 343 L HN 0.566 nan 8.230 nan 0.000 0.489 344 V N 4.778 124.707 119.914 0.025 0.000 2.407 344 V HA -0.182 3.939 4.120 0.002 0.000 0.245 344 V C 2.068 178.181 176.094 0.032 0.000 1.041 344 V CA 1.785 64.109 62.300 0.040 0.000 1.040 344 V CB -0.294 31.560 31.823 0.051 0.000 0.671 344 V HN 1.111 nan 8.190 nan 0.000 0.455 345 N N 0.737 119.453 118.700 0.027 0.000 2.084 345 N HA -0.180 4.561 4.740 0.002 0.000 0.190 345 N C 1.688 177.209 175.510 0.018 0.000 1.030 345 N CA 2.081 55.157 53.050 0.043 0.000 0.849 345 N CB -0.718 37.821 38.487 0.086 0.000 1.012 345 N HN 0.500 nan 8.380 nan 0.000 0.423 346 L N -0.023 121.172 121.223 -0.046 0.000 2.509 346 L HA 0.231 4.572 4.340 0.002 0.000 0.222 346 L C 2.395 179.259 176.870 -0.010 0.000 1.123 346 L CA 0.540 55.332 54.840 -0.079 0.000 0.856 346 L CB -0.062 41.823 42.059 -0.290 0.000 0.985 346 L HN 0.306 nan 8.230 nan 0.000 0.456 347 G N -1.587 107.226 108.800 0.021 0.000 2.447 347 G HA2 -0.125 3.836 3.960 0.002 0.000 0.211 347 G HA3 -0.125 3.836 3.960 0.002 0.000 0.211 347 G C 1.311 176.237 174.900 0.044 0.000 1.184 347 G CA 0.623 45.772 45.100 0.082 0.000 0.813 347 G HN 0.367 nan 8.290 nan 0.000 0.540 348 C N 0.273 119.590 119.300 0.029 0.000 2.865 348 C HA 0.724 5.185 4.460 0.002 0.000 0.280 348 C C 1.842 176.852 174.990 0.033 0.000 1.255 348 C CA 0.016 59.045 59.018 0.018 0.000 1.705 348 C CB -0.423 27.326 27.740 0.015 0.000 2.080 348 C HN 0.566 nan 8.230 nan 0.000 0.591 349 A N 0.020 122.866 122.820 0.044 0.000 3.981 349 A HA 0.730 5.051 4.320 0.002 0.000 0.153 349 A C 0.647 178.271 177.584 0.067 0.000 1.090 349 A CA -0.027 52.044 52.037 0.057 0.000 0.990 349 A CB 0.215 19.252 19.000 0.062 0.000 1.553 349 A HN 0.123 nan 8.150 nan 0.000 0.696 350 M N -0.199 119.447 119.600 0.076 0.000 2.347 350 M HA 0.299 4.780 4.480 0.002 0.000 0.324 350 M C 0.766 177.113 176.300 0.079 0.000 1.028 350 M CA 0.968 56.319 55.300 0.085 0.000 0.988 350 M CB -0.103 32.557 32.600 0.099 0.000 1.528 350 M HN 1.359 nan 8.290 nan 0.000 0.550 351 G N 1.002 109.849 108.800 0.078 0.000 2.725 351 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 351 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 351 G C -0.646 174.369 174.900 0.192 0.000 1.357 351 G CA -0.730 44.425 45.100 0.091 0.000 0.866 351 G HN 0.588 nan 8.290 nan 0.000 0.548 352 H N 1.032 120.111 119.070 0.014 0.000 2.852 352 H HA 0.281 4.838 4.556 0.002 0.000 0.362 352 H C -1.766 173.569 175.328 0.011 0.000 1.122 352 H CA -0.513 55.544 56.048 0.015 0.000 1.419 352 H CB 0.320 30.080 29.762 -0.004 0.000 1.401 352 H HN 0.329 nan 8.280 nan 0.000 0.609 353 P HA -0.022 nan 4.420 nan 0.000 0.269 353 P C 0.358 177.706 177.300 0.080 0.000 1.215 353 P CA -0.027 63.135 63.100 0.102 0.000 0.780 353 P CB 0.755 32.516 31.700 0.101 0.000 0.898 354 S N 0.871 116.615 115.700 0.074 0.000 2.365 354 S HA -0.225 4.246 4.470 0.002 0.000 0.225 354 S C 1.541 176.180 174.600 0.066 0.000 1.039 354 S CA 1.309 59.538 58.200 0.049 0.000 1.033 354 S CB -1.131 62.114 63.200 0.074 0.000 0.887 354 S HN 0.513 nan 8.310 nan 0.000 0.447 355 F N 1.664 121.607 119.950 -0.012 0.000 2.161 355 F HA -0.095 4.433 4.527 0.002 0.000 0.300 355 F C 2.295 178.058 175.800 -0.061 0.000 1.089 355 F CA 0.887 58.882 58.000 -0.008 0.000 1.282 355 F CB -0.469 38.533 39.000 0.003 0.000 1.010 355 F HN 0.058 nan 8.300 nan 0.000 0.485 356 V N -0.436 119.419 119.914 -0.098 0.000 2.649 356 V HA -0.178 3.943 4.120 0.002 0.000 0.248 356 V C 2.132 178.093 176.094 -0.222 0.000 1.054 356 V CA 1.189 63.385 62.300 -0.172 0.000 1.073 356 V CB -0.053 31.797 31.823 0.044 0.000 0.699 356 V HN 0.265 nan 8.190 nan 0.000 0.463 357 M N 0.116 119.580 119.600 -0.227 0.000 2.374 357 M HA -0.050 4.431 4.480 0.002 0.000 0.264 357 M C 2.387 178.295 176.300 -0.654 0.000 1.067 357 M CA 1.858 56.863 55.300 -0.491 0.000 1.103 357 M CB -1.117 31.164 32.600 -0.532 0.000 1.402 357 M HN 0.519 nan 8.290 nan 0.000 0.444 358 S N -0.200 115.285 115.700 -0.358 0.000 2.387 358 S HA -0.124 4.347 4.470 0.002 0.000 0.226 358 S C 1.797 176.335 174.600 -0.104 0.000 1.026 358 S CA 1.626 59.743 58.200 -0.139 0.000 0.972 358 S CB -0.272 62.963 63.200 0.058 0.000 0.814 358 S HN 0.502 nan 8.310 nan 0.000 0.477 359 N N 1.218 119.699 118.700 -0.364 0.000 2.137 359 N HA -0.046 4.695 4.740 0.002 0.000 0.190 359 N C 1.821 177.258 175.510 -0.121 0.000 1.017 359 N CA 1.854 54.676 53.050 -0.380 0.000 0.859 359 N CB -0.259 37.873 38.487 -0.591 0.000 1.002 359 N HN 0.475 nan 8.380 nan 0.000 0.428 360 S N -0.535 115.109 115.700 -0.093 0.000 2.395 360 S HA 0.059 4.530 4.470 0.002 0.000 0.225 360 S C 1.266 176.040 174.600 0.291 0.000 1.027 360 S CA 0.439 58.679 58.200 0.067 0.000 0.965 360 S CB -0.159 63.068 63.200 0.045 0.000 0.812 360 S HN 0.234 nan 8.310 nan 0.000 0.482 361 F N 2.373 122.327 119.950 0.006 0.000 2.367 361 F HA 0.083 4.611 4.527 0.001 0.000 0.298 361 F C 2.605 178.415 175.800 0.016 0.000 1.094 361 F CA 0.221 58.231 58.000 0.016 0.000 1.409 361 F CB -1.712 37.295 39.000 0.012 0.000 1.064 361 F HN 0.143 nan 8.300 nan 0.000 0.528 362 T N -0.253 114.429 114.554 0.212 0.000 2.857 362 T HA -0.130 4.221 4.350 0.002 0.000 0.266 362 T C 1.959 176.713 174.700 0.090 0.000 1.048 362 T CA 1.022 63.201 62.100 0.131 0.000 1.139 362 T CB -0.224 68.722 68.868 0.131 0.000 0.874 362 T HN 0.264 nan 8.240 nan 0.000 0.455 363 N N 0.608 119.363 118.700 0.092 0.000 2.120 363 N HA -0.112 4.629 4.740 0.002 0.000 0.188 363 N C 2.065 177.607 175.510 0.052 0.000 1.024 363 N CA 0.912 54.000 53.050 0.064 0.000 0.852 363 N CB -0.096 38.433 38.487 0.071 0.000 1.003 363 N HN 0.205 nan 8.380 nan 0.000 0.424 364 Q N 1.108 120.957 119.800 0.083 0.000 2.030 364 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 364 Q C 2.229 178.230 176.000 0.001 0.000 0.986 364 Q CA 1.093 56.920 55.803 0.041 0.000 0.843 364 Q CB -0.738 28.024 28.738 0.040 0.000 0.904 364 Q HN 0.161 nan 8.270 nan 0.000 0.420 365 V N 0.429 120.348 119.914 0.008 0.000 2.343 365 V HA -0.291 3.830 4.120 0.002 0.000 0.247 365 V C 2.306 178.369 176.094 -0.051 0.000 1.051 365 V CA 1.886 64.173 62.300 -0.022 0.000 1.036 365 V CB -0.619 31.203 31.823 -0.002 0.000 0.654 365 V HN 0.388 nan 8.190 nan 0.000 0.451 366 M N -0.072 119.507 119.600 -0.036 0.000 2.080 366 M HA -0.201 4.280 4.480 0.002 0.000 0.260 366 M C 2.466 178.719 176.300 -0.077 0.000 1.068 366 M CA 2.280 57.542 55.300 -0.063 0.000 1.109 366 M CB -0.724 31.863 32.600 -0.022 0.000 1.342 366 M HN 0.421 nan 8.290 nan 0.000 0.405 367 A N 0.303 123.087 122.820 -0.060 0.000 1.851 367 A HA -0.214 4.107 4.320 0.002 0.000 0.216 367 A C 2.089 179.616 177.584 -0.095 0.000 1.195 367 A CA 1.582 53.564 52.037 -0.092 0.000 0.622 367 A CB -0.852 18.102 19.000 -0.077 0.000 0.831 367 A HN 0.526 nan 8.150 nan 0.000 0.444 368 Q N -0.459 119.302 119.800 -0.065 0.000 2.152 368 Q HA -0.167 4.173 4.340 0.002 0.000 0.206 368 Q C 2.132 178.139 176.000 0.012 0.000 0.985 368 Q CA 1.490 57.271 55.803 -0.037 0.000 0.863 368 Q CB -0.500 28.203 28.738 -0.059 0.000 0.904 368 Q HN 0.781 nan 8.270 nan 0.000 0.422 369 I N 0.879 121.425 120.570 -0.039 0.000 2.454 369 I HA -0.233 3.938 4.170 0.002 0.000 0.254 369 I C 2.111 178.198 176.117 -0.050 0.000 1.156 369 I CA 0.954 62.231 61.300 -0.039 0.000 1.433 369 I CB -0.044 37.852 38.000 -0.173 0.000 1.082 369 I HN 0.198 nan 8.210 nan 0.000 0.432 370 E N 0.125 120.271 120.200 -0.091 0.000 2.057 370 E HA -0.089 4.262 4.350 0.002 0.000 0.190 370 E C 2.251 178.943 176.600 0.154 0.000 0.969 370 E CA 0.635 56.985 56.400 -0.083 0.000 0.812 370 E CB -0.204 29.477 29.700 -0.032 0.000 0.777 370 E HN 0.242 nan 8.360 nan 0.000 0.455 371 L N 0.764 122.008 121.223 0.036 0.000 1.990 371 L HA -0.187 4.154 4.340 0.002 0.000 0.213 371 L C 2.178 179.200 176.870 0.253 0.000 1.072 371 L CA 1.659 56.565 54.840 0.111 0.000 0.755 371 L CB -1.380 40.690 42.059 0.019 0.000 0.889 371 L HN 0.415 nan 8.230 nan 0.000 0.432 372 W N -0.378 120.937 121.300 0.024 0.000 2.467 372 W HA -0.127 4.534 4.660 0.001 0.000 0.275 372 W C 1.335 177.900 176.519 0.077 0.000 1.239 372 W CA 1.331 58.694 57.345 0.030 0.000 1.266 372 W CB 0.263 29.719 29.460 -0.006 0.000 1.112 372 W HN 0.131 nan 8.180 nan 0.000 0.576 373 T N -0.933 113.749 114.554 0.214 0.000 3.023 373 T HA 0.027 4.378 4.350 0.002 0.000 0.253 373 T C -0.637 174.390 174.700 0.545 0.000 1.038 373 T CA 0.506 62.753 62.100 0.244 0.000 0.962 373 T CB -0.014 69.042 68.868 0.313 0.000 1.018 373 T HN 0.007 nan 8.240 nan 0.000 0.521 374 H N -0.356 118.751 119.070 0.062 0.000 2.924 374 H HA 0.277 4.834 4.556 0.002 0.000 0.229 374 H C -2.001 173.345 175.328 0.030 0.000 1.345 374 H CA -2.437 53.626 56.048 0.024 0.000 1.044 374 H CB 0.173 29.959 29.762 0.039 0.000 2.221 374 H HN 0.064 nan 8.280 nan 0.000 0.574 375 P HA -0.235 nan 4.420 nan 0.000 0.219 375 P C 0.903 178.221 177.300 0.031 0.000 1.158 375 P CA 1.640 64.802 63.100 0.103 0.000 0.895 375 P CB 0.545 32.246 31.700 0.002 0.000 0.792 376 D N -0.571 119.801 120.400 -0.047 0.000 2.133 376 D HA -0.171 4.470 4.640 0.002 0.000 0.195 376 D C 1.948 178.148 176.300 -0.166 0.000 0.997 376 D CA 1.254 55.201 54.000 -0.089 0.000 0.840 376 D CB -0.449 40.287 40.800 -0.107 0.000 0.947 376 D HN 0.193 nan 8.370 nan 0.000 0.452 377 K N -0.697 119.526 120.400 -0.295 0.000 2.360 377 K HA -0.089 4.232 4.320 0.002 0.000 0.201 377 K C -0.307 175.750 176.600 -0.906 0.000 1.046 377 K CA 0.673 56.591 56.287 -0.614 0.000 0.945 377 K CB 0.124 32.129 32.500 -0.825 0.000 0.750 377 K HN 0.350 nan 8.250 nan 0.000 0.464 378 Y N 0.971 121.196 120.300 -0.126 0.000 2.526 378 Y HA 0.264 4.815 4.550 0.002 0.000 0.328 378 Y C -2.400 173.556 175.900 0.094 0.000 0.995 378 Y CA -2.730 55.251 58.100 -0.198 0.000 1.304 378 Y CB 1.319 39.758 38.460 -0.036 0.000 1.096 378 Y HN -0.008 nan 8.280 nan 0.000 0.499 379 P HA 0.150 nan 4.420 nan 0.000 0.292 379 P C 0.021 177.485 177.300 0.273 0.000 1.283 379 P CA -0.415 62.818 63.100 0.221 0.000 0.835 379 P CB 1.865 33.646 31.700 0.136 0.000 1.017 380 V N 2.449 122.451 119.914 0.147 0.000 2.963 380 V HA 0.163 4.284 4.120 0.002 0.000 0.282 380 V C 1.212 177.317 176.094 0.018 0.000 1.426 380 V CA 2.547 64.891 62.300 0.074 0.000 1.447 380 V CB -1.127 30.725 31.823 0.048 0.000 0.849 380 V HN 1.190 nan 8.190 nan 0.000 0.500 381 G N 3.320 112.051 108.800 -0.114 0.000 2.357 381 G HA2 0.266 4.227 3.960 0.002 0.000 0.289 381 G HA3 0.266 4.227 3.960 0.002 0.000 0.289 381 G C -1.096 173.507 174.900 -0.494 0.000 1.302 381 G CA -0.184 44.773 45.100 -0.239 0.000 0.936 381 G HN 1.683 nan 8.290 nan 0.000 0.513 382 V N 0.708 120.310 119.914 -0.519 0.000 2.350 382 V HA 0.821 4.942 4.120 0.002 0.000 0.285 382 V C -0.255 175.539 176.094 -0.501 0.000 1.014 382 V CA -0.501 61.457 62.300 -0.570 0.000 0.831 382 V CB 0.318 31.734 31.823 -0.678 0.000 1.000 382 V HN 0.942 nan 8.190 nan 0.000 0.433 383 H N 5.321 124.319 119.070 -0.120 0.000 2.595 383 H HA 0.651 5.209 4.556 0.002 0.000 0.346 383 H C -0.973 174.307 175.328 -0.081 0.000 1.181 383 H CA -0.640 55.394 56.048 -0.024 0.000 1.242 383 H CB 1.508 31.367 29.762 0.161 0.000 1.652 383 H HN 0.622 nan 8.280 nan 0.000 0.548 384 F N 0.623 120.718 119.950 0.242 0.000 2.378 384 F HA 0.219 4.748 4.527 0.003 0.000 0.325 384 F C 0.029 175.911 175.800 0.138 0.000 1.097 384 F CA -0.791 57.305 58.000 0.160 0.000 1.079 384 F CB 0.888 39.984 39.000 0.160 0.000 1.240 384 F HN 0.290 nan 8.300 nan 0.000 0.519 385 L N 5.334 126.756 121.223 0.332 0.000 2.326 385 L HA 0.447 4.788 4.340 0.002 0.000 0.278 385 L C -2.088 174.890 176.870 0.179 0.000 1.092 385 L CA -1.714 53.239 54.840 0.188 0.000 0.810 385 L CB 0.330 42.460 42.059 0.118 0.000 1.153 385 L HN 0.313 nan 8.230 nan 0.000 0.439 386 P HA -0.139 nan 4.420 nan 0.000 0.245 386 P C 0.257 177.606 177.300 0.082 0.000 1.123 386 P CA 0.462 63.633 63.100 0.118 0.000 0.853 386 P CB 0.190 31.949 31.700 0.099 0.000 0.786 387 K N 4.762 125.205 120.400 0.072 0.000 2.184 387 K HA -0.289 4.032 4.320 0.002 0.000 0.210 387 K C 1.794 178.415 176.600 0.035 0.000 1.048 387 K CA 1.605 57.923 56.287 0.052 0.000 0.931 387 K CB -0.061 32.464 32.500 0.042 0.000 0.718 387 K HN 0.129 nan 8.250 nan 0.000 0.465 388 K N 0.498 120.914 120.400 0.027 0.000 2.074 388 K HA -0.154 4.167 4.320 0.002 0.000 0.209 388 K C 2.056 178.666 176.600 0.016 0.000 1.048 388 K CA 1.768 58.060 56.287 0.009 0.000 0.926 388 K CB -0.219 32.287 32.500 0.009 0.000 0.713 388 K HN 0.324 nan 8.250 nan 0.000 0.444 389 L N 0.268 121.509 121.223 0.030 0.000 2.313 389 L HA -0.092 4.249 4.340 0.002 0.000 0.214 389 L C 2.216 179.102 176.870 0.026 0.000 1.119 389 L CA 0.484 55.341 54.840 0.029 0.000 0.809 389 L CB -0.336 41.741 42.059 0.030 0.000 0.933 389 L HN 0.091 nan 8.230 nan 0.000 0.449 390 D N 0.993 121.412 120.400 0.032 0.000 2.078 390 D HA -0.194 4.447 4.640 0.002 0.000 0.193 390 D C 1.886 178.183 176.300 -0.005 0.000 0.990 390 D CA 1.393 55.409 54.000 0.026 0.000 0.827 390 D CB 0.146 40.974 40.800 0.047 0.000 0.975 390 D HN 0.401 nan 8.370 nan 0.000 0.451 391 E N 0.456 120.655 120.200 -0.002 0.000 2.401 391 E HA -0.100 4.251 4.350 0.002 0.000 0.199 391 E C 1.883 178.475 176.600 -0.014 0.000 1.023 391 E CA 0.611 57.001 56.400 -0.017 0.000 0.859 391 E CB -0.040 29.653 29.700 -0.011 0.000 0.780 391 E HN 0.240 nan 8.360 nan 0.000 0.523 392 A N 1.459 124.278 122.820 -0.002 0.000 1.970 392 A HA -0.026 4.295 4.320 0.002 0.000 0.216 392 A C 2.518 180.110 177.584 0.012 0.000 1.170 392 A CA 0.620 52.661 52.037 0.008 0.000 0.645 392 A CB -0.358 18.655 19.000 0.022 0.000 0.816 392 A HN 0.120 nan 8.150 nan 0.000 0.447 393 V N 0.074 119.996 119.914 0.014 0.000 2.244 393 V HA -0.219 3.902 4.120 0.002 0.000 0.244 393 V C 3.064 179.226 176.094 0.114 0.000 1.042 393 V CA 1.882 64.216 62.300 0.056 0.000 1.006 393 V CB -1.505 30.317 31.823 -0.002 0.000 0.641 393 V HN 0.572 nan 8.190 nan 0.000 0.446 394 A N -0.241 122.551 122.820 -0.047 0.000 1.884 394 A HA -0.328 3.993 4.320 0.002 0.000 0.219 394 A C 2.257 179.862 177.584 0.036 0.000 1.197 394 A CA 2.269 54.251 52.037 -0.091 0.000 0.637 394 A CB -0.755 18.153 19.000 -0.153 0.000 0.827 394 A HN 0.514 nan 8.150 nan 0.000 0.450 395 E N 0.027 120.236 120.200 0.014 0.000 2.086 395 E HA -0.250 4.101 4.350 0.002 0.000 0.205 395 E C 2.195 178.796 176.600 0.001 0.000 1.027 395 E CA 1.725 58.134 56.400 0.016 0.000 0.830 395 E CB -0.690 29.013 29.700 0.005 0.000 0.751 395 E HN 0.530 nan 8.360 nan 0.000 0.456 396 A N -0.287 122.507 122.820 -0.043 0.000 2.186 396 A HA -0.189 4.132 4.320 0.002 0.000 0.219 396 A C 1.401 178.788 177.584 -0.329 0.000 1.159 396 A CA 1.846 53.773 52.037 -0.183 0.000 0.680 396 A CB -0.671 18.175 19.000 -0.257 0.000 0.787 396 A HN 0.360 nan 8.150 nan 0.000 0.467 397 H N -2.541 116.522 119.070 -0.012 0.000 2.740 397 H HA 0.278 4.835 4.556 0.002 0.000 0.265 397 H C 1.423 176.836 175.328 0.141 0.000 0.978 397 H CA -0.096 55.995 56.048 0.072 0.000 1.198 397 H CB 0.236 29.953 29.762 -0.074 0.000 1.467 397 H HN 0.305 nan 8.280 nan 0.000 0.511 398 L N 0.439 121.750 121.223 0.148 0.000 2.017 398 L HA -0.065 4.276 4.340 0.002 0.000 0.208 398 L C 2.584 179.502 176.870 0.079 0.000 1.073 398 L CA 1.986 56.892 54.840 0.110 0.000 0.745 398 L CB -1.001 41.098 42.059 0.068 0.000 0.894 398 L HN 0.438 nan 8.230 nan 0.000 0.432 399 G N -0.817 108.013 108.800 0.051 0.000 2.514 399 G HA2 -0.402 3.559 3.960 0.002 0.000 0.217 399 G HA3 -0.402 3.559 3.960 0.002 0.000 0.217 399 G C 1.711 176.626 174.900 0.024 0.000 1.198 399 G CA 1.139 46.255 45.100 0.027 0.000 0.780 399 G HN 0.376 nan 8.290 nan 0.000 0.565 400 K N 0.089 120.516 120.400 0.044 0.000 2.160 400 K HA 0.023 4.344 4.320 0.002 0.000 0.206 400 K C 2.274 178.842 176.600 -0.053 0.000 1.047 400 K CA 1.022 57.315 56.287 0.010 0.000 0.930 400 K CB -0.302 32.236 32.500 0.064 0.000 0.720 400 K HN 0.371 nan 8.250 nan 0.000 0.450 401 L N 0.171 121.385 121.223 -0.016 0.000 2.558 401 L HA 0.046 4.387 4.340 0.002 0.000 0.225 401 L C 0.755 177.609 176.870 -0.026 0.000 1.128 401 L CA 0.197 55.004 54.840 -0.055 0.000 0.868 401 L CB -0.318 41.746 42.059 0.008 0.000 1.006 401 L HN 0.462 nan 8.230 nan 0.000 0.454 402 N N 0.128 118.824 118.700 -0.007 0.000 2.850 402 N HA -0.163 4.578 4.740 0.002 0.000 0.249 402 N C -0.095 175.420 175.510 0.008 0.000 1.060 402 N CA 0.124 53.172 53.050 -0.004 0.000 0.825 402 N CB -0.709 37.767 38.487 -0.017 0.000 1.132 402 N HN 0.028 nan 8.380 nan 0.000 0.564 403 V N 2.039 121.966 119.914 0.023 0.000 2.485 403 V HA 0.010 4.131 4.120 0.002 0.000 0.287 403 V C 0.978 177.089 176.094 0.029 0.000 1.022 403 V CA 0.673 62.991 62.300 0.031 0.000 1.067 403 V CB 0.935 32.788 31.823 0.051 0.000 0.967 403 V HN 0.032 nan 8.190 nan 0.000 0.479 404 K N 5.295 125.710 120.400 0.024 0.000 2.257 404 K HA 0.328 4.649 4.320 0.002 0.000 0.270 404 K C -0.649 175.968 176.600 0.028 0.000 1.098 404 K CA -0.797 55.504 56.287 0.022 0.000 0.943 404 K CB 0.881 33.390 32.500 0.015 0.000 1.316 404 K HN 0.353 nan 8.250 nan 0.000 0.447 405 L N 2.148 123.392 121.223 0.034 0.000 2.426 405 L HA 0.107 4.448 4.340 0.002 0.000 0.271 405 L C 0.673 177.565 176.870 0.037 0.000 1.169 405 L CA 0.731 55.596 54.840 0.042 0.000 0.836 405 L CB 1.002 43.093 42.059 0.053 0.000 1.112 405 L HN 0.496 nan 8.230 nan 0.000 0.465 406 T N 4.054 118.629 114.554 0.035 0.000 2.847 406 T HA 0.365 4.716 4.350 0.002 0.000 0.279 406 T C -0.207 174.515 174.700 0.036 0.000 0.984 406 T CA -0.576 61.539 62.100 0.026 0.000 0.988 406 T CB 0.780 69.656 68.868 0.014 0.000 1.040 406 T HN 0.537 nan 8.240 nan 0.000 0.528 407 K N 1.997 122.415 120.400 0.030 0.000 2.507 407 K HA 0.409 4.730 4.320 0.002 0.000 0.252 407 K C -1.205 175.413 176.600 0.029 0.000 0.943 407 K CA -0.788 55.526 56.287 0.044 0.000 0.808 407 K CB 0.869 33.396 32.500 0.045 0.000 1.142 407 K HN 0.208 nan 8.250 nan 0.000 0.426 408 L N 3.236 124.478 121.223 0.033 0.000 2.483 408 L HA 0.147 4.488 4.340 0.002 0.000 0.276 408 L C 1.037 177.926 176.870 0.031 0.000 1.213 408 L CA 0.591 55.440 54.840 0.015 0.000 0.843 408 L CB 0.966 43.027 42.059 0.003 0.000 1.107 408 L HN 0.961 nan 8.230 nan 0.000 0.487 409 T N -1.359 113.207 114.554 0.020 0.000 2.880 409 T HA 0.249 4.600 4.350 0.002 0.000 0.279 409 T C 0.947 175.667 174.700 0.034 0.000 0.990 409 T CA -0.561 61.553 62.100 0.023 0.000 0.938 409 T CB 0.838 69.712 68.868 0.010 0.000 1.206 409 T HN 0.520 nan 8.240 nan 0.000 0.573 410 E N 0.082 120.302 120.200 0.033 0.000 2.047 410 E HA -0.109 4.242 4.350 0.002 0.000 0.191 410 E C 2.067 178.694 176.600 0.045 0.000 0.987 410 E CA 0.952 57.376 56.400 0.040 0.000 0.799 410 E CB -0.273 29.447 29.700 0.033 0.000 0.752 410 E HN 0.581 nan 8.360 nan 0.000 0.449 411 K N 0.693 121.113 120.400 0.033 0.000 2.034 411 K HA -0.229 4.092 4.320 0.002 0.000 0.214 411 K C 2.152 178.788 176.600 0.059 0.000 1.051 411 K CA 1.732 58.041 56.287 0.036 0.000 0.931 411 K CB -0.140 32.365 32.500 0.007 0.000 0.715 411 K HN 0.235 nan 8.250 nan 0.000 0.446 412 Q N -0.552 119.270 119.800 0.037 0.000 1.990 412 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 412 Q C 2.176 178.235 176.000 0.098 0.000 0.980 412 Q CA 1.371 57.206 55.803 0.054 0.000 0.832 412 Q CB -0.278 28.460 28.738 0.001 0.000 0.897 412 Q HN 0.385 nan 8.270 nan 0.000 0.427 413 A N 1.154 124.016 122.820 0.070 0.000 1.971 413 A HA -0.339 3.982 4.320 0.002 0.000 0.222 413 A C 1.981 179.620 177.584 0.092 0.000 1.182 413 A CA 2.030 54.118 52.037 0.085 0.000 0.649 413 A CB -0.586 18.468 19.000 0.090 0.000 0.818 413 A HN 0.404 nan 8.150 nan 0.000 0.458 414 Q N -2.394 117.462 119.800 0.093 0.000 1.969 414 Q HA -0.096 4.245 4.340 0.002 0.000 0.198 414 Q C 1.966 178.026 176.000 0.099 0.000 0.978 414 Q CA 1.368 57.221 55.803 0.083 0.000 0.830 414 Q CB -0.406 28.379 28.738 0.078 0.000 0.896 414 Q HN 0.749 nan 8.270 nan 0.000 0.431 415 Y N 1.705 122.008 120.300 0.004 0.000 1.857 415 Y HA -0.413 4.138 4.550 0.002 0.000 0.218 415 Y C 2.007 177.906 175.900 -0.001 0.000 1.057 415 Y CA 2.133 60.232 58.100 -0.001 0.000 1.006 415 Y CB -0.796 37.659 38.460 -0.008 0.000 0.886 415 Y HN 0.062 nan 8.280 nan 0.000 0.527 416 L N -0.900 120.387 121.223 0.107 0.000 2.011 416 L HA -0.302 4.039 4.340 0.002 0.000 0.225 416 L C 2.078 178.919 176.870 -0.047 0.000 1.084 416 L CA 1.976 56.809 54.840 -0.012 0.000 0.791 416 L CB -1.170 40.917 42.059 0.047 0.000 0.898 416 L HN 0.830 nan 8.230 nan 0.000 0.440 417 G N -1.705 107.104 108.800 0.015 0.000 2.183 417 G HA2 -0.159 3.802 3.960 0.002 0.000 0.168 417 G HA3 -0.159 3.802 3.960 0.002 0.000 0.168 417 G C 0.184 175.129 174.900 0.074 0.000 1.008 417 G CA 0.194 45.308 45.100 0.022 0.000 0.677 417 G HN 0.247 nan 8.290 nan 0.000 0.498 418 M N -0.955 118.724 119.600 0.132 0.000 2.872 418 M HA 0.815 5.295 4.480 0.002 0.000 0.290 418 M C -2.862 173.586 176.300 0.247 0.000 1.180 418 M CA -2.306 53.144 55.300 0.249 0.000 0.839 418 M CB 0.809 33.738 32.600 0.548 0.000 1.667 418 M HN -0.067 nan 8.290 nan 0.000 0.512 419 P HA 0.263 nan 4.420 nan 0.000 0.293 419 P C 0.806 178.275 177.300 0.281 0.000 1.313 419 P CA -0.367 62.846 63.100 0.189 0.000 0.787 419 P CB 0.662 32.403 31.700 0.068 0.000 0.910 420 I N 2.781 123.463 120.570 0.186 0.000 2.300 420 I HA -0.341 3.830 4.170 0.002 0.000 0.252 420 I C 0.554 176.785 176.117 0.191 0.000 1.119 420 I CA 2.253 63.654 61.300 0.168 0.000 1.384 420 I CB -0.360 37.697 38.000 0.095 0.000 1.062 420 I HN 0.184 nan 8.210 nan 0.000 0.426 421 N N 0.090 118.872 118.700 0.137 0.000 2.257 421 N HA 0.266 5.007 4.740 0.002 0.000 0.200 421 N C 0.703 176.221 175.510 0.012 0.000 1.163 421 N CA 0.514 53.614 53.050 0.082 0.000 0.891 421 N CB 0.571 39.086 38.487 0.046 0.000 1.067 421 N HN 0.490 nan 8.380 nan 0.000 0.497 422 G N 0.784 109.586 108.800 0.003 0.000 2.580 422 G HA2 0.400 4.361 3.960 0.002 0.000 0.278 422 G HA3 0.400 4.361 3.960 0.002 0.000 0.278 422 G C -2.607 172.010 174.900 -0.472 0.000 1.212 422 G CA -0.889 44.135 45.100 -0.127 0.000 0.939 422 G HN -0.092 nan 8.290 nan 0.000 0.513 423 P HA 0.336 nan 4.420 nan 0.000 0.274 423 P C -0.445 176.449 177.300 -0.676 0.000 1.246 423 P CA -0.135 62.513 63.100 -0.753 0.000 0.795 423 P CB 0.382 31.888 31.700 -0.322 0.000 1.006 424 F N -3.053 116.900 119.950 0.006 0.000 3.196 424 F HA 0.357 4.884 4.527 0.002 0.000 0.379 424 F C 0.247 176.043 175.800 -0.006 0.000 1.175 424 F CA -0.784 57.218 58.000 0.002 0.000 0.940 424 F CB -0.211 38.796 39.000 0.012 0.000 1.548 424 F HN -0.019 nan 8.300 nan 0.000 0.508 425 K N 4.987 125.479 120.400 0.153 0.000 2.278 425 K HA 0.363 4.684 4.320 0.002 0.000 0.289 425 K C -2.579 174.056 176.600 0.058 0.000 1.080 425 K CA -2.335 54.013 56.287 0.102 0.000 0.934 425 K CB 0.105 32.638 32.500 0.055 0.000 1.093 425 K HN -0.011 nan 8.250 nan 0.000 0.459 426 P HA 0.125 nan 4.420 nan 0.000 0.271 426 P C -0.572 176.768 177.300 0.066 0.000 1.218 426 P CA -0.310 62.791 63.100 0.003 0.000 0.780 426 P CB 0.790 32.424 31.700 -0.111 0.000 0.901 427 D N -0.954 119.502 120.400 0.094 0.000 2.363 427 D HA -0.102 4.539 4.640 0.002 0.000 0.220 427 D C 1.226 177.654 176.300 0.214 0.000 0.994 427 D CA 0.940 55.022 54.000 0.137 0.000 0.890 427 D CB -0.564 40.308 40.800 0.120 0.000 0.906 427 D HN 0.604 nan 8.370 nan 0.000 0.530 428 H N -0.987 118.093 119.070 0.017 0.000 2.428 428 H HA -0.040 4.517 4.556 0.002 0.000 0.296 428 H C 0.275 175.576 175.328 -0.046 0.000 1.062 428 H CA -0.127 55.910 56.048 -0.017 0.000 1.350 428 H CB -0.052 29.696 29.762 -0.023 0.000 1.403 428 H HN 0.170 nan 8.280 nan 0.000 0.533 429 Y N 1.654 121.924 120.300 -0.050 0.000 2.903 429 Y HA -0.203 4.348 4.550 0.001 0.000 0.338 429 Y C 1.457 177.169 175.900 -0.313 0.000 1.265 429 Y CA 0.710 58.645 58.100 -0.274 0.000 1.532 429 Y CB 0.391 38.557 38.460 -0.490 0.000 1.293 429 Y HN 0.052 nan 8.280 nan 0.000 0.609 430 R N 1.993 122.388 120.500 -0.175 0.000 2.310 430 R HA 0.165 4.506 4.340 0.002 0.000 0.199 430 R C -0.926 175.447 176.300 0.121 0.000 0.891 430 R CA -0.020 56.062 56.100 -0.030 0.000 1.060 430 R CB 0.364 30.649 30.300 -0.024 0.000 1.188 430 R HN 0.842 nan 8.270 nan 0.000 0.607 431 Y N 0.000 120.444 120.300 0.240 0.000 2.660 431 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 431 Y CA 0.000 58.231 58.100 0.218 0.000 1.940 431 Y CB 0.000 38.566 38.460 0.177 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758