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 1ahg_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGLYYDET GKIPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKLYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGSGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHN PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA YQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSSPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VXAVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.096 176.300 -0.340 0.000 1.140 5 M CA 0.000 55.020 55.300 -0.466 0.000 0.988 5 M CB 0.000 32.195 32.600 -0.674 0.000 1.302 6 F N 0.906 120.856 119.950 0.001 0.000 2.660 6 F HA 0.385 4.908 4.527 -0.007 0.000 0.302 6 F C 1.274 177.074 175.800 0.001 0.000 1.103 6 F CA 0.078 58.078 58.000 0.001 0.000 1.340 6 F CB -0.862 38.139 39.000 0.001 0.000 1.048 6 F HN 0.111 nan 8.300 nan 0.000 0.551 7 E N 0.918 121.153 120.200 0.058 0.000 2.265 7 E HA -0.194 4.151 4.350 -0.007 0.000 0.196 7 E C 1.604 178.235 176.600 0.053 0.000 0.996 7 E CA 1.464 57.892 56.400 0.047 0.000 0.832 7 E CB -0.428 29.276 29.700 0.005 0.000 0.756 7 E HN 0.622 nan 8.360 nan 0.000 0.491 8 N N 0.120 118.855 118.700 0.059 0.000 2.415 8 N HA 0.004 4.739 4.740 -0.007 0.000 0.174 8 N C 0.285 175.830 175.510 0.058 0.000 1.048 8 N CA -0.152 52.926 53.050 0.047 0.000 0.895 8 N CB -0.099 38.408 38.487 0.034 0.000 1.036 8 N HN -0.032 nan 8.380 nan 0.000 0.449 9 I N 1.311 121.935 120.570 0.089 0.000 3.075 9 I HA -0.146 4.020 4.170 -0.007 0.000 0.320 9 I C 0.150 176.294 176.117 0.045 0.000 1.211 9 I CA 0.827 62.173 61.300 0.076 0.000 1.463 9 I CB -0.197 37.863 38.000 0.100 0.000 1.308 9 I HN 0.214 nan 8.210 nan 0.000 0.553 10 T N 5.615 120.187 114.554 0.029 0.000 2.824 10 T HA 0.507 4.852 4.350 -0.007 0.000 0.280 10 T C 0.161 174.866 174.700 0.008 0.000 0.995 10 T CA -0.520 61.590 62.100 0.018 0.000 1.009 10 T CB 1.095 69.972 68.868 0.014 0.000 0.955 10 T HN 0.733 nan 8.240 nan 0.000 0.452 11 A N 3.358 126.182 122.820 0.007 0.000 2.545 11 A HA 0.541 4.856 4.320 -0.007 0.000 0.253 11 A C 0.884 178.467 177.584 -0.001 0.000 1.074 11 A CA -0.049 51.989 52.037 0.002 0.000 0.760 11 A CB -0.469 18.534 19.000 0.005 0.000 1.005 11 A HN 1.069 nan 8.150 nan 0.000 0.506 12 A N 4.213 127.029 122.820 -0.007 0.000 2.280 12 A HA 0.690 5.006 4.320 -0.007 0.000 0.268 12 A C -2.007 175.574 177.584 -0.005 0.000 1.111 12 A CA -0.935 51.097 52.037 -0.009 0.000 0.814 12 A CB -0.402 18.589 19.000 -0.015 0.000 1.093 12 A HN 0.763 nan 8.150 nan 0.000 0.498 13 P HA 0.577 nan 4.420 nan 0.000 0.305 13 P C -0.453 176.845 177.300 -0.003 0.000 1.378 13 P CA -0.274 62.825 63.100 -0.002 0.000 0.926 13 P CB 1.434 33.132 31.700 -0.003 0.000 1.051 14 A N 2.356 125.180 122.820 0.006 0.000 2.536 14 A HA 0.033 4.349 4.320 -0.007 0.000 0.234 14 A C 0.527 178.115 177.584 0.006 0.000 1.076 14 A CA 0.055 52.098 52.037 0.010 0.000 0.769 14 A CB -0.237 18.777 19.000 0.024 0.000 1.020 14 A HN 0.657 nan 8.150 nan 0.000 0.508 15 D N 1.627 122.033 120.400 0.009 0.000 2.434 15 D HA 0.083 4.718 4.640 -0.007 0.000 0.252 15 D C -1.179 175.137 176.300 0.026 0.000 1.185 15 D CA -1.334 52.669 54.000 0.005 0.000 0.886 15 D CB 0.921 41.730 40.800 0.014 0.000 1.148 15 D HN 0.198 nan 8.370 nan 0.000 0.483 16 P HA -0.161 nan 4.420 nan 0.000 0.216 16 P C 1.652 178.992 177.300 0.067 0.000 1.150 16 P CA 1.141 64.263 63.100 0.037 0.000 0.843 16 P CB 0.456 32.169 31.700 0.021 0.000 0.787 17 I N -1.584 119.033 120.570 0.079 0.000 2.490 17 I HA -0.111 4.054 4.170 -0.007 0.000 0.234 17 I C 2.384 178.566 176.117 0.108 0.000 1.066 17 I CA 0.377 61.746 61.300 0.114 0.000 1.405 17 I CB -0.971 37.130 38.000 0.167 0.000 1.191 17 I HN -0.207 nan 8.210 nan 0.000 0.433 18 L N 1.370 122.657 121.223 0.106 0.000 2.197 18 L HA -0.186 4.150 4.340 -0.007 0.000 0.215 18 L C 2.299 179.216 176.870 0.078 0.000 1.095 18 L CA 1.980 56.873 54.840 0.089 0.000 0.764 18 L CB -1.104 41.004 42.059 0.081 0.000 0.897 18 L HN 0.332 nan 8.230 nan 0.000 0.436 19 G N -1.812 107.033 108.800 0.075 0.000 2.511 19 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.217 19 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.217 19 G C 1.654 176.618 174.900 0.107 0.000 1.133 19 G CA 0.226 45.371 45.100 0.075 0.000 0.792 19 G HN 0.328 nan 8.290 nan 0.000 0.539 20 L N 0.443 121.742 121.223 0.127 0.000 2.046 20 L HA -0.092 4.243 4.340 -0.007 0.000 0.208 20 L C 3.373 180.362 176.870 0.199 0.000 1.077 20 L CA 1.051 56.005 54.840 0.190 0.000 0.747 20 L CB -0.379 41.795 42.059 0.192 0.000 0.896 20 L HN 0.337 nan 8.230 nan 0.000 0.432 21 A N 0.059 122.958 122.820 0.131 0.000 1.869 21 A HA -0.337 3.979 4.320 -0.007 0.000 0.218 21 A C 1.949 179.618 177.584 0.140 0.000 1.203 21 A CA 2.359 54.466 52.037 0.116 0.000 0.638 21 A CB -0.909 18.137 19.000 0.078 0.000 0.831 21 A HN 0.443 nan 8.150 nan 0.000 0.450 22 D N -0.351 120.113 120.400 0.107 0.000 2.133 22 D HA -0.184 4.451 4.640 -0.007 0.000 0.192 22 D C 1.995 178.355 176.300 0.101 0.000 1.001 22 D CA 1.472 55.523 54.000 0.085 0.000 0.844 22 D CB -0.319 40.523 40.800 0.070 0.000 0.944 22 D HN 0.414 nan 8.370 nan 0.000 0.447 23 L N -0.060 121.256 121.223 0.156 0.000 1.989 23 L HA -0.226 4.109 4.340 -0.007 0.000 0.211 23 L C 2.512 179.503 176.870 0.202 0.000 1.071 23 L CA 1.198 56.168 54.840 0.216 0.000 0.749 23 L CB -0.469 41.790 42.059 0.332 0.000 0.890 23 L HN 0.023 nan 8.230 nan 0.000 0.431 24 F N 1.150 121.056 119.950 -0.074 0.000 2.026 24 F HA -0.270 4.253 4.527 -0.007 0.000 0.296 24 F C 2.654 178.323 175.800 -0.217 0.000 1.133 24 F CA 1.727 59.454 58.000 -0.455 0.000 1.188 24 F CB -0.500 38.200 39.000 -0.501 0.000 0.968 24 F HN -0.106 nan 8.300 nan 0.000 0.476 25 R N -0.140 120.336 120.500 -0.040 0.000 2.276 25 R HA -0.158 4.177 4.340 -0.007 0.000 0.243 25 R C 2.042 178.253 176.300 -0.148 0.000 1.161 25 R CA 1.140 57.170 56.100 -0.115 0.000 1.007 25 R CB -0.663 29.640 30.300 0.005 0.000 0.867 25 R HN 0.420 nan 8.270 nan 0.000 0.472 26 A N 0.686 123.442 122.820 -0.107 0.000 2.115 26 A HA 0.017 4.333 4.320 -0.007 0.000 0.211 26 A C -0.139 177.394 177.584 -0.086 0.000 1.169 26 A CA -0.055 51.940 52.037 -0.070 0.000 0.787 26 A CB 0.079 19.072 19.000 -0.011 0.000 0.858 26 A HN 0.282 nan 8.150 nan 0.000 0.474 27 D N 0.337 120.664 120.400 -0.121 0.000 2.389 27 D HA 0.232 4.868 4.640 -0.007 0.000 0.247 27 D C -0.001 176.217 176.300 -0.137 0.000 1.128 27 D CA -0.246 53.704 54.000 -0.083 0.000 0.884 27 D CB 0.688 41.495 40.800 0.012 0.000 1.194 27 D HN -0.040 nan 8.370 nan 0.000 0.441 28 E N 0.697 120.850 120.200 -0.078 0.000 2.403 28 E HA 0.042 4.387 4.350 -0.007 0.000 0.188 28 E C 0.069 176.634 176.600 -0.059 0.000 1.056 28 E CA -0.208 56.147 56.400 -0.074 0.000 0.892 28 E CB 0.046 29.717 29.700 -0.048 0.000 1.049 28 E HN 0.446 nan 8.360 nan 0.000 0.465 29 R N 0.799 121.267 120.500 -0.053 0.000 2.582 29 R HA 0.156 4.491 4.340 -0.007 0.000 0.271 29 R C -1.483 174.797 176.300 -0.033 0.000 1.078 29 R CA -1.265 54.822 56.100 -0.022 0.000 1.127 29 R CB -0.139 30.171 30.300 0.016 0.000 1.038 29 R HN -0.120 nan 8.270 nan 0.000 0.500 30 P HA -0.093 nan 4.420 nan 0.000 0.211 30 P C 1.109 178.416 177.300 0.013 0.000 1.191 30 P CA 1.189 64.286 63.100 -0.004 0.000 0.909 30 P CB -0.206 31.499 31.700 0.008 0.000 0.770 31 G N 0.707 109.532 108.800 0.041 0.000 3.061 31 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.208 31 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.208 31 G C 0.470 175.433 174.900 0.104 0.000 1.175 31 G CA -0.354 44.784 45.100 0.064 0.000 0.812 31 G HN 0.433 nan 8.290 nan 0.000 0.523 32 K N 1.060 121.526 120.400 0.110 0.000 2.473 32 K HA 0.041 4.356 4.320 -0.007 0.000 0.277 32 K C -0.278 176.520 176.600 0.329 0.000 1.052 32 K CA 0.336 56.754 56.287 0.218 0.000 1.114 32 K CB 0.420 32.958 32.500 0.063 0.000 0.869 32 K HN 0.124 nan 8.250 nan 0.000 0.481 33 I N 2.137 122.903 120.570 0.327 0.000 2.566 33 I HA 0.126 4.292 4.170 -0.007 0.000 0.303 33 I C -0.100 176.046 176.117 0.048 0.000 0.983 33 I CA -1.027 60.370 61.300 0.162 0.000 1.235 33 I CB 1.417 39.460 38.000 0.071 0.000 1.386 33 I HN 0.711 nan 8.210 nan 0.000 0.494 34 N N 5.076 123.583 118.700 -0.321 0.000 2.716 34 N HA 0.330 5.065 4.740 -0.007 0.000 0.253 34 N C -0.649 174.630 175.510 -0.386 0.000 1.170 34 N CA -0.429 52.207 53.050 -0.689 0.000 0.807 34 N CB 0.487 37.913 38.487 -1.768 0.000 1.183 34 N HN 0.572 nan 8.380 nan 0.000 0.524 35 L N 1.707 122.825 121.223 -0.175 0.000 2.737 35 L HA 0.446 4.781 4.340 -0.007 0.000 0.236 35 L C 1.726 178.591 176.870 -0.008 0.000 1.219 35 L CA -0.360 54.407 54.840 -0.121 0.000 1.021 35 L CB -0.208 41.787 42.059 -0.107 0.000 1.291 35 L HN 0.556 nan 8.230 nan 0.000 0.470 36 G N 0.729 109.517 108.800 -0.019 0.000 2.632 36 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.183 36 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.183 36 G C 0.513 175.490 174.900 0.128 0.000 1.592 36 G CA -0.330 44.807 45.100 0.062 0.000 0.880 36 G HN 0.167 nan 8.290 nan 0.000 0.399 37 I N 1.533 122.165 120.570 0.105 0.000 2.892 37 I HA 0.328 4.493 4.170 -0.007 0.000 0.287 37 I C 1.140 177.365 176.117 0.179 0.000 1.205 37 I CA 0.042 61.432 61.300 0.150 0.000 1.409 37 I CB 0.726 38.773 38.000 0.078 0.000 1.367 37 I HN 0.270 nan 8.210 nan 0.000 0.597 38 G N 7.990 116.942 108.800 0.253 0.000 2.605 38 G HA2 0.412 4.368 3.960 -0.007 0.000 0.301 38 G HA3 0.412 4.368 3.960 -0.007 0.000 0.301 38 G C -0.788 174.138 174.900 0.044 0.000 0.881 38 G CA -0.303 44.872 45.100 0.125 0.000 1.553 38 G HN 0.274 nan 8.290 nan 0.000 0.483 39 L N 2.389 123.623 121.223 0.019 0.000 2.362 39 L HA 0.391 4.727 4.340 -0.007 0.000 0.275 39 L C -0.590 176.348 176.870 0.114 0.000 0.998 39 L CA -1.949 52.822 54.840 -0.115 0.000 0.820 39 L CB 1.640 43.550 42.059 -0.249 0.000 1.270 39 L HN 0.511 nan 8.230 nan 0.000 0.415 40 Y N 3.970 124.301 120.300 0.052 0.000 2.359 40 Y HA 0.429 4.974 4.550 -0.008 0.000 0.334 40 Y C -1.070 174.883 175.900 0.087 0.000 1.058 40 Y CA -0.084 58.110 58.100 0.156 0.000 1.244 40 Y CB 0.344 38.953 38.460 0.247 0.000 1.187 40 Y HN 0.456 nan 8.280 nan 0.000 0.510 41 Y N 3.663 123.535 120.300 -0.713 0.000 2.567 41 Y HA 0.334 4.879 4.550 -0.008 0.000 0.333 41 Y C 0.054 175.409 175.900 -0.909 0.000 1.106 41 Y CA -1.258 56.477 58.100 -0.609 0.000 1.157 41 Y CB 0.924 39.189 38.460 -0.325 0.000 1.277 41 Y HN 0.666 nan 8.280 nan 0.000 0.490 42 D N -1.036 119.196 120.400 -0.280 0.000 2.442 42 D HA 0.227 4.863 4.640 -0.007 0.000 0.254 42 D C 0.356 176.612 176.300 -0.073 0.000 1.069 42 D CA -0.571 53.322 54.000 -0.179 0.000 1.017 42 D CB 0.753 41.526 40.800 -0.043 0.000 1.172 42 D HN 0.471 nan 8.370 nan 0.000 0.561 43 E N -0.646 119.535 120.200 -0.031 0.000 2.108 43 E HA -0.195 4.151 4.350 -0.007 0.000 0.203 43 E C 1.539 178.132 176.600 -0.012 0.000 1.022 43 E CA 2.432 58.822 56.400 -0.016 0.000 0.823 43 E CB -0.881 28.819 29.700 0.001 0.000 0.744 43 E HN 0.697 nan 8.360 nan 0.000 0.456 44 T N -1.782 112.771 114.554 -0.001 0.000 3.434 44 T HA 0.288 4.633 4.350 -0.007 0.000 0.249 44 T C 1.191 175.903 174.700 0.020 0.000 1.050 44 T CA 0.332 62.436 62.100 0.007 0.000 0.952 44 T CB -0.698 68.175 68.868 0.009 0.000 1.046 44 T HN 0.392 nan 8.240 nan 0.000 0.590 45 G N 0.730 109.547 108.800 0.029 0.000 2.221 45 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.265 45 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.265 45 G C -0.160 174.840 174.900 0.166 0.000 1.041 45 G CA 0.397 45.550 45.100 0.088 0.000 0.807 45 G HN 0.829 nan 8.290 nan 0.000 0.502 46 K N -0.520 119.934 120.400 0.089 0.000 2.480 46 K HA 0.725 5.040 4.320 -0.007 0.000 0.258 46 K C 0.208 176.709 176.600 -0.165 0.000 0.990 46 K CA -1.353 54.927 56.287 -0.012 0.000 0.857 46 K CB 0.943 33.437 32.500 -0.011 0.000 1.384 46 K HN 0.180 nan 8.250 nan 0.000 0.446 47 I N 3.829 124.248 120.570 -0.251 0.000 2.325 47 I HA 0.259 4.425 4.170 -0.007 0.000 0.285 47 I C -1.705 174.367 176.117 -0.076 0.000 1.128 47 I CA -1.773 59.364 61.300 -0.271 0.000 1.261 47 I CB 0.022 37.784 38.000 -0.397 0.000 1.529 47 I HN 0.300 nan 8.210 nan 0.000 0.557 48 P HA 0.125 nan 4.420 nan 0.000 0.271 48 P C -0.276 177.083 177.300 0.099 0.000 1.244 48 P CA -0.103 63.027 63.100 0.050 0.000 0.793 48 P CB 1.105 32.849 31.700 0.074 0.000 0.984 49 V N 1.748 121.714 119.914 0.088 0.000 2.370 49 V HA 0.131 4.247 4.120 -0.007 0.000 0.279 49 V C 0.785 176.937 176.094 0.097 0.000 1.029 49 V CA -0.877 61.484 62.300 0.101 0.000 0.870 49 V CB 0.609 32.480 31.823 0.080 0.000 0.984 49 V HN 0.373 nan 8.190 nan 0.000 0.451 50 L N 4.098 125.388 121.223 0.111 0.000 2.503 50 L HA 0.023 4.358 4.340 -0.007 0.000 0.287 50 L C 2.082 178.998 176.870 0.076 0.000 1.252 50 L CA 1.484 56.381 54.840 0.096 0.000 0.835 50 L CB 0.419 42.542 42.059 0.107 0.000 1.099 50 L HN 0.949 nan 8.230 nan 0.000 0.516 51 T N -2.548 112.043 114.554 0.061 0.000 2.812 51 T HA -0.120 4.226 4.350 -0.007 0.000 0.264 51 T C 1.818 176.551 174.700 0.056 0.000 1.042 51 T CA 1.085 63.216 62.100 0.051 0.000 1.140 51 T CB -0.318 68.572 68.868 0.037 0.000 0.870 51 T HN 0.701 nan 8.240 nan 0.000 0.445 52 S N 1.864 117.604 115.700 0.068 0.000 2.419 52 S HA -0.122 4.343 4.470 -0.007 0.000 0.235 52 S C 2.196 176.834 174.600 0.063 0.000 1.019 52 S CA 1.328 59.572 58.200 0.073 0.000 0.982 52 S CB -1.263 62.010 63.200 0.121 0.000 0.789 52 S HN 0.707 nan 8.310 nan 0.000 0.490 53 V N 1.094 121.051 119.914 0.073 0.000 2.323 53 V HA -0.044 4.071 4.120 -0.007 0.000 0.244 53 V C 2.253 178.378 176.094 0.051 0.000 1.041 53 V CA 1.462 63.795 62.300 0.055 0.000 1.025 53 V CB -0.728 31.134 31.823 0.065 0.000 0.656 53 V HN 0.250 nan 8.190 nan 0.000 0.451 54 K N 0.460 120.897 120.400 0.061 0.000 2.063 54 K HA -0.151 4.165 4.320 -0.007 0.000 0.208 54 K C 2.256 178.894 176.600 0.062 0.000 1.048 54 K CA 1.768 58.093 56.287 0.063 0.000 0.928 54 K CB -0.481 32.052 32.500 0.055 0.000 0.713 54 K HN 0.496 nan 8.250 nan 0.000 0.442 55 K N 0.504 120.938 120.400 0.056 0.000 2.097 55 K HA -0.088 4.227 4.320 -0.007 0.000 0.206 55 K C 2.204 178.849 176.600 0.075 0.000 1.049 55 K CA 1.175 57.498 56.287 0.060 0.000 0.933 55 K CB -0.282 32.245 32.500 0.046 0.000 0.717 55 K HN 0.134 nan 8.250 nan 0.000 0.442 56 A N 2.017 124.865 122.820 0.047 0.000 1.873 56 A HA -0.179 4.136 4.320 -0.007 0.000 0.215 56 A C 2.041 179.682 177.584 0.096 0.000 1.186 56 A CA 1.410 53.465 52.037 0.029 0.000 0.616 56 A CB -0.392 18.585 19.000 -0.039 0.000 0.823 56 A HN 0.368 nan 8.150 nan 0.000 0.442 57 E N -0.601 119.650 120.200 0.085 0.000 2.160 57 E HA -0.259 4.087 4.350 -0.007 0.000 0.195 57 E C 2.182 178.861 176.600 0.131 0.000 0.991 57 E CA 1.284 57.769 56.400 0.141 0.000 0.810 57 E CB -0.193 29.605 29.700 0.164 0.000 0.742 57 E HN 0.764 nan 8.360 nan 0.000 0.466 58 Q N -0.108 119.757 119.800 0.109 0.000 2.123 58 Q HA -0.175 4.161 4.340 -0.007 0.000 0.199 58 Q C 1.964 178.013 176.000 0.081 0.000 0.966 58 Q CA 0.978 56.828 55.803 0.079 0.000 0.845 58 Q CB -0.080 28.699 28.738 0.067 0.000 0.907 58 Q HN 0.340 nan 8.270 nan 0.000 0.439 59 Y N 0.844 121.149 120.300 0.008 0.000 2.165 59 Y HA -0.262 4.284 4.550 -0.007 0.000 0.286 59 Y C 1.702 177.603 175.900 0.001 0.000 1.155 59 Y CA 1.573 59.673 58.100 0.001 0.000 1.164 59 Y CB -0.150 38.305 38.460 -0.008 0.000 0.978 59 Y HN 0.064 nan 8.280 nan 0.000 0.513 60 L N -0.529 120.787 121.223 0.154 0.000 1.994 60 L HA -0.250 4.086 4.340 -0.007 0.000 0.208 60 L C 2.599 179.448 176.870 -0.036 0.000 1.071 60 L CA 1.332 56.219 54.840 0.078 0.000 0.745 60 L CB -0.876 41.278 42.059 0.158 0.000 0.892 60 L HN 0.327 nan 8.230 nan 0.000 0.431 61 L N 0.206 121.426 121.223 -0.006 0.000 1.991 61 L HA -0.304 4.031 4.340 -0.007 0.000 0.221 61 L C 2.456 179.278 176.870 -0.080 0.000 1.079 61 L CA 1.969 56.790 54.840 -0.032 0.000 0.778 61 L CB -0.268 41.783 42.059 -0.013 0.000 0.893 61 L HN 0.403 nan 8.230 nan 0.000 0.437 62 E N -1.157 118.970 120.200 -0.121 0.000 2.481 62 E HA -0.103 4.243 4.350 -0.007 0.000 0.195 62 E C 1.125 177.598 176.600 -0.213 0.000 1.047 62 E CA 0.737 57.050 56.400 -0.145 0.000 0.867 62 E CB 0.025 29.642 29.700 -0.140 0.000 0.858 62 E HN 0.616 nan 8.360 nan 0.000 0.513 63 N N 0.069 118.591 118.700 -0.297 0.000 2.332 63 N HA 0.041 4.777 4.740 -0.007 0.000 0.190 63 N C 0.264 175.671 175.510 -0.171 0.000 1.117 63 N CA -0.076 52.777 53.050 -0.329 0.000 0.883 63 N CB 0.668 38.726 38.487 -0.715 0.000 1.089 63 N HN 0.013 nan 8.380 nan 0.000 0.480 67 T N 0.456 114.992 114.554 -0.029 0.000 2.827 67 T HA 0.504 4.849 4.350 -0.007 0.000 0.328 67 T C -1.476 173.200 174.700 -0.040 0.000 1.598 67 T CA -0.633 61.448 62.100 -0.032 0.000 1.043 67 T CB 1.932 70.786 68.868 -0.023 0.000 1.447 67 T HN 0.105 nan 8.240 nan 0.000 0.491 68 K N 2.038 122.403 120.400 -0.059 0.000 2.455 68 K HA 0.382 4.698 4.320 -0.007 0.000 0.206 68 K C 0.608 177.139 176.600 -0.114 0.000 1.027 68 K CA -0.392 55.846 56.287 -0.081 0.000 1.113 68 K CB 0.263 32.708 32.500 -0.091 0.000 0.850 68 K HN 0.479 nan 8.250 nan 0.000 0.503 69 L N 2.111 123.288 121.223 -0.077 0.000 2.749 69 L HA -0.206 4.130 4.340 -0.007 0.000 0.313 69 L C 0.164 177.011 176.870 -0.038 0.000 1.251 69 L CA 0.875 55.687 54.840 -0.048 0.000 0.867 69 L CB -0.031 42.032 42.059 0.007 0.000 1.122 69 L HN 0.213 nan 8.230 nan 0.000 0.513 70 Y N 3.326 123.629 120.300 0.005 0.000 2.712 70 Y HA 0.011 4.557 4.550 -0.008 0.000 0.333 70 Y C 0.817 176.723 175.900 0.009 0.000 1.225 70 Y CA 0.253 58.358 58.100 0.008 0.000 1.499 70 Y CB 0.343 38.812 38.460 0.014 0.000 1.288 70 Y HN 0.343 nan 8.280 nan 0.000 0.575 71 L N 2.324 123.657 121.223 0.184 0.000 2.454 71 L HA 0.431 4.766 4.340 -0.007 0.000 0.256 71 L C 1.188 178.129 176.870 0.119 0.000 1.136 71 L CA -0.579 54.326 54.840 0.108 0.000 0.804 71 L CB 0.399 42.494 42.059 0.060 0.000 1.181 71 L HN 0.779 nan 8.230 nan 0.000 0.469 72 G N 0.070 108.924 108.800 0.090 0.000 2.716 72 G HA2 0.161 4.117 3.960 -0.007 0.000 0.251 72 G HA3 0.161 4.117 3.960 -0.007 0.000 0.251 72 G C 0.946 175.901 174.900 0.093 0.000 1.224 72 G CA -0.512 44.639 45.100 0.085 0.000 0.891 72 G HN 0.656 nan 8.290 nan 0.000 0.561 73 I N 0.032 120.648 120.570 0.076 0.000 2.614 73 I HA -0.084 4.082 4.170 -0.007 0.000 0.258 73 I C 1.518 177.708 176.117 0.122 0.000 1.189 73 I CA 1.191 62.534 61.300 0.072 0.000 1.462 73 I CB -0.326 37.675 38.000 0.003 0.000 1.092 73 I HN 0.501 nan 8.210 nan 0.000 0.442 74 D N 0.969 121.465 120.400 0.161 0.000 2.339 74 D HA 0.207 4.843 4.640 -0.007 0.000 0.217 74 D C 1.105 177.524 176.300 0.198 0.000 1.050 74 D CA 0.568 54.716 54.000 0.247 0.000 0.856 74 D CB 0.010 41.063 40.800 0.422 0.000 0.922 74 D HN 0.347 nan 8.370 nan 0.000 0.518 75 G N 1.103 109.979 108.800 0.126 0.000 2.693 75 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.226 75 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.226 75 G C -0.344 174.593 174.900 0.061 0.000 1.354 75 G CA -0.338 44.795 45.100 0.055 0.000 0.873 75 G HN 0.311 nan 8.290 nan 0.000 0.562 76 I N 2.565 123.141 120.570 0.010 0.000 2.505 76 I HA 0.183 4.349 4.170 -0.007 0.000 0.287 76 I C -0.719 175.469 176.117 0.119 0.000 1.104 76 I CA -1.319 60.004 61.300 0.039 0.000 1.387 76 I CB 1.054 39.042 38.000 -0.019 0.000 1.404 76 I HN 0.314 nan 8.210 nan 0.000 0.528 77 P HA -0.248 nan 4.420 nan 0.000 0.215 77 P C 1.472 178.819 177.300 0.078 0.000 1.163 77 P CA 1.262 64.410 63.100 0.079 0.000 0.894 77 P CB 0.257 31.987 31.700 0.049 0.000 0.791 78 E N -0.898 119.340 120.200 0.063 0.000 2.160 78 E HA -0.204 4.141 4.350 -0.007 0.000 0.195 78 E C 1.733 178.364 176.600 0.052 0.000 0.991 78 E CA 0.852 57.275 56.400 0.037 0.000 0.810 78 E CB -1.135 28.573 29.700 0.012 0.000 0.742 78 E HN 0.222 nan 8.360 nan 0.000 0.466 79 F N -0.495 119.408 119.950 -0.079 0.000 2.407 79 F HA 0.135 4.657 4.527 -0.007 0.000 0.299 79 F C 1.741 177.510 175.800 -0.052 0.000 1.097 79 F CA 1.462 59.396 58.000 -0.110 0.000 1.422 79 F CB -0.257 38.676 39.000 -0.112 0.000 1.067 79 F HN 0.080 nan 8.300 nan 0.000 0.539 80 G N 0.053 108.881 108.800 0.046 0.000 2.408 80 G HA2 -0.161 3.794 3.960 -0.007 0.000 0.213 80 G HA3 -0.161 3.794 3.960 -0.007 0.000 0.213 80 G C 1.660 176.505 174.900 -0.091 0.000 1.177 80 G CA 0.335 45.407 45.100 -0.047 0.000 0.802 80 G HN 0.241 nan 8.290 nan 0.000 0.533 81 R N -0.162 120.310 120.500 -0.048 0.000 2.096 81 R HA -0.100 4.236 4.340 -0.007 0.000 0.240 81 R C 2.661 178.921 176.300 -0.067 0.000 1.139 81 R CA 1.835 57.911 56.100 -0.038 0.000 0.952 81 R CB -1.033 29.252 30.300 -0.024 0.000 0.854 81 R HN 0.391 nan 8.270 nan 0.000 0.436 82 C N -1.067 118.165 119.300 -0.113 0.000 2.432 82 C HA -0.099 4.357 4.460 -0.007 0.000 0.277 82 C C 2.579 177.471 174.990 -0.164 0.000 1.249 82 C CA 1.440 60.371 59.018 -0.145 0.000 1.725 82 C CB -0.994 26.629 27.740 -0.195 0.000 2.028 82 C HN 0.580 nan 8.230 nan 0.000 0.477 83 T N 0.526 114.924 114.554 -0.260 0.000 2.720 83 T HA -0.218 4.128 4.350 -0.007 0.000 0.268 83 T C 1.801 176.402 174.700 -0.166 0.000 1.037 83 T CA 1.557 63.528 62.100 -0.215 0.000 1.144 83 T CB -0.296 68.366 68.868 -0.344 0.000 0.864 83 T HN 0.651 nan 8.240 nan 0.000 0.444 84 Q N 0.636 120.373 119.800 -0.105 0.000 2.002 84 Q HA -0.134 4.202 4.340 -0.007 0.000 0.204 84 Q C 2.528 178.525 176.000 -0.004 0.000 0.988 84 Q CA 1.433 57.233 55.803 -0.006 0.000 0.843 84 Q CB -0.166 28.656 28.738 0.141 0.000 0.908 84 Q HN 0.576 nan 8.270 nan 0.000 0.420 85 E N 0.562 120.767 120.200 0.009 0.000 2.130 85 E HA -0.210 4.136 4.350 -0.007 0.000 0.196 85 E C 2.031 178.626 176.600 -0.008 0.000 0.998 85 E CA 0.803 57.216 56.400 0.021 0.000 0.806 85 E CB -0.195 29.511 29.700 0.009 0.000 0.738 85 E HN 0.357 nan 8.360 nan 0.000 0.459 86 L N 0.633 121.833 121.223 -0.039 0.000 2.217 86 L HA -0.145 4.190 4.340 -0.007 0.000 0.211 86 L C 2.081 178.901 176.870 -0.084 0.000 1.107 86 L CA 0.517 55.342 54.840 -0.025 0.000 0.783 86 L CB 0.029 42.091 42.059 0.004 0.000 0.919 86 L HN 0.162 nan 8.230 nan 0.000 0.442 87 L N -1.457 119.628 121.223 -0.231 0.000 2.130 87 L HA -0.028 4.307 4.340 -0.007 0.000 0.200 87 L C 2.039 178.587 176.870 -0.537 0.000 1.075 87 L CA 1.778 56.325 54.840 -0.490 0.000 0.768 87 L CB -0.918 40.546 42.059 -0.992 0.000 0.933 87 L HN 0.066 nan 8.230 nan 0.000 0.451 88 F N -0.945 118.997 119.950 -0.014 0.000 2.437 88 F HA 0.521 5.044 4.527 -0.007 0.000 0.288 88 F C 1.334 177.124 175.800 -0.016 0.000 1.085 88 F CA 0.384 58.368 58.000 -0.027 0.000 1.430 88 F CB -0.585 38.400 39.000 -0.026 0.000 1.120 88 F HN 0.119 nan 8.300 nan 0.000 0.556 89 G N -0.444 108.437 108.800 0.135 0.000 2.361 89 G HA2 -0.033 3.923 3.960 -0.007 0.000 0.331 89 G HA3 -0.033 3.923 3.960 -0.007 0.000 0.331 89 G C 0.151 175.092 174.900 0.069 0.000 1.324 89 G CA -0.439 44.710 45.100 0.081 0.000 0.984 89 G HN -0.033 nan 8.290 nan 0.000 0.586 90 K N -0.609 119.819 120.400 0.045 0.000 1.975 90 K HA -0.073 4.242 4.320 -0.007 0.000 0.225 90 K C 1.933 178.554 176.600 0.035 0.000 1.050 90 K CA 2.228 58.535 56.287 0.034 0.000 0.992 90 K CB -0.530 31.984 32.500 0.023 0.000 0.738 90 K HN 0.883 nan 8.250 nan 0.000 0.446 91 G N 0.630 109.448 108.800 0.030 0.000 4.222 91 G HA2 0.102 4.058 3.960 -0.007 0.000 0.301 91 G HA3 0.102 4.058 3.960 -0.007 0.000 0.301 91 G C -0.342 174.571 174.900 0.022 0.000 1.171 91 G CA -0.324 44.790 45.100 0.023 0.000 0.937 91 G HN 0.260 nan 8.290 nan 0.000 0.557 92 S N -0.255 115.467 115.700 0.037 0.000 2.537 92 S HA 0.189 4.654 4.470 -0.007 0.000 0.280 92 S C 1.914 176.507 174.600 -0.012 0.000 1.335 92 S CA 0.447 58.662 58.200 0.024 0.000 1.025 92 S CB 0.687 63.925 63.200 0.063 0.000 0.836 92 S HN 0.721 nan 8.310 nan 0.000 0.523 93 A N 3.780 126.580 122.820 -0.032 0.000 2.119 93 A HA 0.119 4.435 4.320 -0.007 0.000 0.216 93 A C 1.994 179.531 177.584 -0.079 0.000 1.152 93 A CA 0.634 52.645 52.037 -0.043 0.000 0.708 93 A CB -0.449 18.530 19.000 -0.035 0.000 0.805 93 A HN 0.794 nan 8.150 nan 0.000 0.460 94 L N -0.695 120.444 121.223 -0.140 0.000 2.083 94 L HA -0.164 4.172 4.340 -0.007 0.000 0.209 94 L C 2.219 178.994 176.870 -0.159 0.000 1.083 94 L CA 1.482 56.177 54.840 -0.242 0.000 0.752 94 L CB -0.251 41.462 42.059 -0.577 0.000 0.899 94 L HN 0.405 nan 8.230 nan 0.000 0.433 95 I N -1.246 119.270 120.570 -0.089 0.000 2.494 95 I HA -0.163 4.003 4.170 -0.007 0.000 0.250 95 I C 1.894 177.994 176.117 -0.029 0.000 1.112 95 I CA 0.995 62.275 61.300 -0.033 0.000 1.438 95 I CB -0.294 37.717 38.000 0.018 0.000 1.111 95 I HN 0.225 nan 8.210 nan 0.000 0.431 96 N N 0.565 119.249 118.700 -0.027 0.000 2.309 96 N HA -0.151 4.584 4.740 -0.007 0.000 0.182 96 N C 0.833 176.329 175.510 -0.025 0.000 1.018 96 N CA 0.839 53.877 53.050 -0.020 0.000 0.876 96 N CB 0.049 38.528 38.487 -0.014 0.000 0.972 96 N HN 0.321 nan 8.380 nan 0.000 0.434 97 D N 0.401 120.779 120.400 -0.038 0.000 2.354 97 D HA 0.029 4.665 4.640 -0.007 0.000 0.209 97 D C 0.254 176.534 176.300 -0.035 0.000 1.015 97 D CA 0.414 54.394 54.000 -0.034 0.000 0.867 97 D CB 0.374 41.152 40.800 -0.037 0.000 0.933 97 D HN -0.050 nan 8.370 nan 0.000 0.520 98 K N 0.080 120.454 120.400 -0.043 0.000 3.218 98 K HA -0.195 4.121 4.320 -0.007 0.000 0.276 98 K C 0.796 177.365 176.600 -0.051 0.000 1.173 98 K CA 0.181 56.442 56.287 -0.043 0.000 0.812 98 K CB -1.646 30.837 32.500 -0.028 0.000 1.275 98 K HN 0.207 nan 8.250 nan 0.000 0.504 99 R N -0.181 120.277 120.500 -0.070 0.000 2.297 99 R HA 0.152 4.487 4.340 -0.007 0.000 0.197 99 R C 0.593 176.844 176.300 -0.081 0.000 0.943 99 R CA 0.972 57.030 56.100 -0.071 0.000 1.038 99 R CB 0.485 30.728 30.300 -0.095 0.000 0.957 99 R HN 0.325 nan 8.270 nan 0.000 0.484 100 A N 0.298 123.061 122.820 -0.096 0.000 2.365 100 A HA 0.681 4.997 4.320 -0.007 0.000 0.318 100 A C -0.893 176.619 177.584 -0.120 0.000 1.091 100 A CA -0.785 51.207 52.037 -0.076 0.000 0.763 100 A CB 1.182 20.160 19.000 -0.036 0.000 1.248 100 A HN 0.014 nan 8.150 nan 0.000 0.442 101 R N 1.001 121.385 120.500 -0.194 0.000 2.561 101 R HA 0.675 5.011 4.340 -0.007 0.000 0.297 101 R C -1.215 174.822 176.300 -0.438 0.000 0.969 101 R CA -0.309 55.496 56.100 -0.492 0.000 0.879 101 R CB 1.918 31.692 30.300 -0.877 0.000 1.178 101 R HN 0.763 nan 8.270 nan 0.000 0.445 102 T N 0.778 115.115 114.554 -0.361 0.000 2.887 102 T HA 0.733 5.078 4.350 -0.007 0.000 0.288 102 T C -0.811 173.949 174.700 0.099 0.000 1.021 102 T CA -0.675 61.384 62.100 -0.068 0.000 1.000 102 T CB 2.083 70.951 68.868 0.001 0.000 1.034 102 T HN 0.593 nan 8.240 nan 0.000 0.467 103 A N 2.429 125.416 122.820 0.278 0.000 2.335 103 A HA 0.592 4.908 4.320 -0.007 0.000 0.304 103 A C -0.237 177.537 177.584 0.316 0.000 1.118 103 A CA -0.736 51.519 52.037 0.364 0.000 0.757 103 A CB 1.126 20.398 19.000 0.454 0.000 1.188 103 A HN 0.756 nan 8.150 nan 0.000 0.460 104 Q N 1.918 121.914 119.800 0.326 0.000 2.289 104 Q HA 0.385 4.720 4.340 -0.007 0.000 0.273 104 Q C 0.065 176.150 176.000 0.142 0.000 1.029 104 Q CA 0.720 56.687 55.803 0.273 0.000 0.896 104 Q CB 0.482 29.185 28.738 -0.058 0.000 1.182 104 Q HN 0.881 nan 8.270 nan 0.000 0.385 105 T N 0.849 115.472 114.554 0.114 0.000 2.838 105 T HA 0.548 4.893 4.350 -0.007 0.000 0.292 105 T C -2.712 171.944 174.700 -0.074 0.000 1.113 105 T CA -2.079 60.057 62.100 0.060 0.000 1.008 105 T CB 1.743 70.706 68.868 0.159 0.000 1.259 105 T HN 0.395 nan 8.240 nan 0.000 0.520 106 P HA 0.398 nan 4.420 nan 0.000 0.241 106 P C 0.658 177.918 177.300 -0.067 0.000 1.760 106 P CA 1.075 64.060 63.100 -0.190 0.000 1.081 106 P CB -0.559 30.961 31.700 -0.300 0.000 1.975 107 G N 1.392 110.171 108.800 -0.034 0.000 2.710 107 G HA2 -0.057 3.899 3.960 -0.007 0.000 0.668 107 G HA3 -0.057 3.899 3.960 -0.007 0.000 0.668 107 G C 0.855 175.758 174.900 0.004 0.000 1.320 107 G CA -0.498 44.593 45.100 -0.015 0.000 0.860 107 G HN 0.360 nan 8.290 nan 0.000 0.538 108 G N -1.024 107.763 108.800 -0.022 0.000 2.623 108 G HA2 0.268 4.224 3.960 -0.007 0.000 0.214 108 G HA3 0.268 4.224 3.960 -0.007 0.000 0.214 108 G C 1.789 176.732 174.900 0.072 0.000 1.138 108 G CA 1.744 46.841 45.100 -0.005 0.000 0.794 108 G HN 1.160 nan 8.290 nan 0.000 0.535 109 S N 0.119 115.876 115.700 0.095 0.000 2.489 109 S HA 0.053 4.519 4.470 -0.007 0.000 0.228 109 S C 2.231 176.895 174.600 0.106 0.000 0.995 109 S CA 0.826 59.129 58.200 0.172 0.000 0.934 109 S CB 0.126 63.438 63.200 0.187 0.000 0.771 109 S HN 0.471 nan 8.310 nan 0.000 0.522 110 G N 0.149 109.003 108.800 0.090 0.000 2.921 110 G HA2 0.345 4.300 3.960 -0.007 0.000 0.213 110 G HA3 0.345 4.300 3.960 -0.007 0.000 0.213 110 G C 1.208 176.192 174.900 0.140 0.000 1.143 110 G CA 0.499 45.667 45.100 0.113 0.000 0.764 110 G HN 0.465 nan 8.290 nan 0.000 0.542 111 A N 0.367 123.259 122.820 0.120 0.000 2.072 111 A HA 0.360 4.675 4.320 -0.007 0.000 0.216 111 A C 2.199 179.862 177.584 0.131 0.000 1.156 111 A CA 0.386 52.501 52.037 0.131 0.000 0.701 111 A CB -0.141 18.928 19.000 0.116 0.000 0.816 111 A HN 0.318 nan 8.150 nan 0.000 0.458 112 L N -1.158 120.131 121.223 0.111 0.000 1.971 112 L HA -0.113 4.222 4.340 -0.007 0.000 0.208 112 L C 2.665 179.541 176.870 0.010 0.000 1.083 112 L CA 1.535 56.415 54.840 0.067 0.000 0.753 112 L CB -0.570 41.487 42.059 -0.004 0.000 0.893 112 L HN 0.353 nan 8.230 nan 0.000 0.436 113 R N 0.369 120.851 120.500 -0.029 0.000 2.153 113 R HA -0.185 4.151 4.340 -0.007 0.000 0.252 113 R C 1.909 178.243 176.300 0.056 0.000 1.158 113 R CA 1.934 58.025 56.100 -0.016 0.000 0.975 113 R CB -1.237 29.070 30.300 0.010 0.000 0.871 113 R HN 0.192 nan 8.270 nan 0.000 0.450 114 V N 0.400 120.370 119.914 0.094 0.000 2.270 114 V HA -0.188 3.928 4.120 -0.007 0.000 0.245 114 V C 2.350 178.532 176.094 0.147 0.000 1.043 114 V CA 1.884 64.244 62.300 0.100 0.000 1.014 114 V CB -0.943 30.940 31.823 0.101 0.000 0.645 114 V HN 0.581 nan 8.190 nan 0.000 0.447 115 A N 0.179 123.101 122.820 0.171 0.000 1.869 115 A HA -0.256 4.060 4.320 -0.007 0.000 0.218 115 A C 2.301 180.082 177.584 0.328 0.000 1.203 115 A CA 2.533 54.722 52.037 0.253 0.000 0.638 115 A CB -1.062 18.099 19.000 0.268 0.000 0.831 115 A HN 0.683 nan 8.150 nan 0.000 0.450 116 A N -1.371 121.624 122.820 0.291 0.000 2.248 116 A HA -0.008 4.307 4.320 -0.007 0.000 0.210 116 A C 1.369 179.067 177.584 0.190 0.000 1.174 116 A CA 1.622 53.840 52.037 0.301 0.000 0.750 116 A CB -0.374 18.856 19.000 0.383 0.000 0.780 116 A HN 0.471 nan 8.150 nan 0.000 0.478 117 D N -2.128 118.371 120.400 0.165 0.000 2.392 117 D HA 0.094 4.729 4.640 -0.007 0.000 0.206 117 D C 1.262 177.641 176.300 0.131 0.000 1.046 117 D CA 0.239 54.304 54.000 0.107 0.000 0.865 117 D CB -0.109 40.731 40.800 0.068 0.000 0.969 117 D HN 0.505 nan 8.370 nan 0.000 0.509 118 F N 0.886 120.863 119.950 0.045 0.000 2.219 118 F HA -0.039 4.484 4.527 -0.007 0.000 0.294 118 F C 1.717 177.548 175.800 0.052 0.000 1.086 118 F CA 0.651 58.673 58.000 0.037 0.000 1.330 118 F CB -0.071 38.957 39.000 0.046 0.000 1.047 118 F HN -0.191 nan 8.300 nan 0.000 0.495 119 L N 1.209 122.441 121.223 0.015 0.000 1.989 119 L HA -0.094 4.241 4.340 -0.007 0.000 0.211 119 L C 2.689 179.493 176.870 -0.111 0.000 1.071 119 L CA 2.143 56.940 54.840 -0.071 0.000 0.749 119 L CB -1.808 40.330 42.059 0.132 0.000 0.890 119 L HN 0.310 nan 8.230 nan 0.000 0.431 120 A N -1.681 121.121 122.820 -0.029 0.000 2.066 120 A HA -0.161 4.155 4.320 -0.007 0.000 0.218 120 A C 2.275 179.823 177.584 -0.061 0.000 1.157 120 A CA 1.419 53.440 52.037 -0.027 0.000 0.670 120 A CB -0.263 18.747 19.000 0.016 0.000 0.804 120 A HN 0.374 nan 8.150 nan 0.000 0.453 121 K N -0.524 119.819 120.400 -0.094 0.000 2.308 121 K HA 0.134 4.450 4.320 -0.007 0.000 0.197 121 K C 0.954 177.471 176.600 -0.139 0.000 1.049 121 K CA 0.830 57.062 56.287 -0.091 0.000 0.991 121 K CB 0.218 32.684 32.500 -0.057 0.000 0.836 121 K HN 0.476 nan 8.250 nan 0.000 0.500 122 N N 0.135 118.678 118.700 -0.261 0.000 2.171 122 N HA 0.005 4.741 4.740 -0.007 0.000 0.212 122 N C 0.078 175.425 175.510 -0.272 0.000 1.184 122 N CA 0.321 53.188 53.050 -0.305 0.000 0.888 122 N CB 1.279 39.445 38.487 -0.535 0.000 1.038 122 N HN 0.160 nan 8.380 nan 0.000 0.517 123 T N -2.101 112.318 114.554 -0.226 0.000 2.858 123 T HA 0.340 4.686 4.350 -0.007 0.000 0.285 123 T C 0.397 175.055 174.700 -0.069 0.000 1.052 123 T CA -0.567 61.453 62.100 -0.133 0.000 1.009 123 T CB 1.655 70.455 68.868 -0.113 0.000 1.241 123 T HN -0.116 nan 8.240 nan 0.000 0.542 124 S N 0.120 115.801 115.700 -0.032 0.000 2.583 124 S HA 0.325 4.790 4.470 -0.007 0.000 0.239 124 S C 0.361 174.961 174.600 -0.000 0.000 0.966 124 S CA -0.579 57.614 58.200 -0.012 0.000 0.973 124 S CB -0.416 62.785 63.200 0.003 0.000 0.794 124 S HN 0.642 nan 8.310 nan 0.000 0.463 125 V N 2.390 122.301 119.914 -0.005 0.000 2.572 125 V HA 0.307 4.422 4.120 -0.007 0.000 0.291 125 V C 0.284 176.373 176.094 -0.008 0.000 1.039 125 V CA 0.040 62.343 62.300 0.005 0.000 1.055 125 V CB 0.510 32.341 31.823 0.012 0.000 0.969 125 V HN 0.195 nan 8.190 nan 0.000 0.482 134 W N 5.757 126.871 121.300 -0.310 0.000 2.335 134 W HA 0.723 5.378 4.660 -0.008 0.000 0.307 134 W C 0.164 176.626 176.519 -0.096 0.000 1.117 134 W CA -0.186 57.042 57.345 -0.194 0.000 1.228 134 W CB 1.870 31.145 29.460 -0.308 0.000 1.240 134 W HN 0.843 nan 8.180 nan 0.000 0.468 135 V N 1.883 121.894 119.914 0.162 0.000 2.656 135 V HA 0.671 4.787 4.120 -0.007 0.000 0.307 135 V C 0.285 176.186 176.094 -0.321 0.000 1.051 135 V CA -1.103 61.208 62.300 0.019 0.000 0.893 135 V CB 1.037 32.832 31.823 -0.046 0.000 0.999 135 V HN 0.582 nan 8.190 nan 0.000 0.426 136 S N 3.676 118.826 115.700 -0.918 0.000 2.560 136 S HA 0.107 4.573 4.470 -0.007 0.000 0.276 136 S C 0.073 174.361 174.600 -0.520 0.000 1.350 136 S CA 0.164 57.544 58.200 -1.366 0.000 1.024 136 S CB 0.227 62.712 63.200 -1.191 0.000 0.864 136 S HN 1.328 nan 8.310 nan 0.000 0.536 137 N N 2.043 120.508 118.700 -0.392 0.000 2.448 137 N HA 0.473 5.209 4.740 -0.007 0.000 0.279 137 N C -3.147 172.365 175.510 0.003 0.000 1.025 137 N CA -1.813 51.172 53.050 -0.108 0.000 0.898 137 N CB 2.031 40.504 38.487 -0.024 0.000 1.303 137 N HN 0.388 nan 8.380 nan 0.000 0.495 138 P HA 0.342 nan 4.420 nan 0.000 0.284 138 P C -0.779 176.528 177.300 0.010 0.000 1.292 138 P CA -0.387 62.722 63.100 0.015 0.000 0.800 138 P CB 1.170 32.883 31.700 0.022 0.000 1.188 139 S N -1.645 114.076 115.700 0.035 0.000 2.656 139 S HA 0.456 4.921 4.470 -0.007 0.000 0.273 139 S C -1.956 172.738 174.600 0.157 0.000 1.168 139 S CA -0.691 57.588 58.200 0.131 0.000 0.817 139 S CB 0.242 63.571 63.200 0.216 0.000 1.146 139 S HN 0.366 nan 8.310 nan 0.000 0.475 140 W N 4.473 125.781 121.300 0.013 0.000 2.655 140 W HA 0.391 5.048 4.660 -0.006 0.000 0.333 140 W C -2.052 174.377 176.519 -0.149 0.000 1.382 140 W CA -2.007 55.218 57.345 -0.200 0.000 1.398 140 W CB 0.221 29.395 29.460 -0.477 0.000 1.481 140 W HN 0.562 nan 8.180 nan 0.000 0.526 141 P HA -0.281 nan 4.420 nan 0.000 0.222 141 P C 0.739 177.714 177.300 -0.542 0.000 1.139 141 P CA 1.824 64.723 63.100 -0.336 0.000 0.790 141 P CB 0.302 31.874 31.700 -0.214 0.000 0.757 142 N N -2.352 115.665 118.700 -1.139 0.000 2.373 142 N HA -0.013 4.722 4.740 -0.007 0.000 0.181 142 N C 1.467 176.573 175.510 -0.674 0.000 1.082 142 N CA 0.211 52.631 53.050 -1.050 0.000 0.885 142 N CB -0.545 36.806 38.487 -1.893 0.000 0.977 142 N HN 0.316 nan 8.380 nan 0.000 0.462 143 H N 0.503 119.273 119.070 -0.501 0.000 2.319 143 H HA -0.167 4.384 4.556 -0.008 0.000 0.299 143 H C 2.021 177.349 175.328 0.001 0.000 1.092 143 H CA 1.654 57.635 56.048 -0.111 0.000 1.302 143 H CB 0.267 30.112 29.762 0.139 0.000 1.373 143 H HN 0.269 nan 8.280 nan 0.000 0.497 144 K N 0.712 121.178 120.400 0.109 0.000 2.002 144 K HA -0.119 4.197 4.320 -0.007 0.000 0.209 144 K C 2.230 178.839 176.600 0.015 0.000 1.048 144 K CA 1.975 58.317 56.287 0.091 0.000 0.930 144 K CB -0.180 32.334 32.500 0.024 0.000 0.714 144 K HN 0.121 nan 8.250 nan 0.000 0.438 145 S N 1.254 116.900 115.700 -0.089 0.000 2.370 145 S HA -0.126 4.340 4.470 -0.007 0.000 0.226 145 S C 2.166 176.690 174.600 -0.128 0.000 1.033 145 S CA 1.339 59.474 58.200 -0.107 0.000 1.011 145 S CB -0.645 62.468 63.200 -0.145 0.000 0.852 145 S HN 0.174 nan 8.310 nan 0.000 0.457 146 V N 1.557 121.337 119.914 -0.223 0.000 2.220 146 V HA -0.182 3.933 4.120 -0.007 0.000 0.246 146 V C 2.158 178.085 176.094 -0.278 0.000 1.049 146 V CA 1.941 64.053 62.300 -0.313 0.000 1.003 146 V CB -1.000 30.532 31.823 -0.486 0.000 0.634 146 V HN 0.364 nan 8.190 nan 0.000 0.444 147 F N 0.912 120.861 119.950 -0.002 0.000 2.091 147 F HA -0.206 4.316 4.527 -0.008 0.000 0.299 147 F C 2.277 178.064 175.800 -0.023 0.000 1.103 147 F CA 1.969 59.965 58.000 -0.008 0.000 1.228 147 F CB -1.341 37.646 39.000 -0.021 0.000 0.984 147 F HN 0.223 nan 8.300 nan 0.000 0.477 148 N N -0.830 117.941 118.700 0.119 0.000 2.137 148 N HA -0.218 4.517 4.740 -0.007 0.000 0.190 148 N C 2.005 177.529 175.510 0.025 0.000 1.017 148 N CA 1.214 54.293 53.050 0.049 0.000 0.859 148 N CB -0.320 38.174 38.487 0.012 0.000 1.002 148 N HN 0.121 nan 8.380 nan 0.000 0.428 149 S N -0.064 115.638 115.700 0.003 0.000 2.419 149 S HA 0.007 4.472 4.470 -0.007 0.000 0.233 149 S C 1.592 176.199 174.600 0.011 0.000 1.016 149 S CA 0.862 59.058 58.200 -0.007 0.000 0.974 149 S CB -0.039 63.143 63.200 -0.030 0.000 0.786 149 S HN 0.429 nan 8.310 nan 0.000 0.492 150 A N -0.561 122.280 122.820 0.036 0.000 2.307 150 A HA 0.543 4.858 4.320 -0.007 0.000 0.218 150 A C 1.583 179.193 177.584 0.044 0.000 1.228 150 A CA 0.848 52.914 52.037 0.048 0.000 0.857 150 A CB -0.694 18.356 19.000 0.082 0.000 0.897 150 A HN 0.961 nan 8.150 nan 0.000 0.495 151 G N -1.330 107.491 108.800 0.036 0.000 2.279 151 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.223 151 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.223 151 G C 0.209 175.121 174.900 0.020 0.000 1.015 151 G CA 0.098 45.210 45.100 0.020 0.000 0.621 151 G HN 0.308 nan 8.290 nan 0.000 0.506 155 V N 3.679 123.487 119.914 -0.176 0.000 2.384 155 V HA 0.637 4.752 4.120 -0.007 0.000 0.287 155 V C -0.305 175.613 176.094 -0.294 0.000 1.020 155 V CA -0.734 61.433 62.300 -0.221 0.000 0.850 155 V CB 1.317 33.090 31.823 -0.082 0.000 0.987 155 V HN 0.568 nan 8.190 nan 0.000 0.436 156 R N 2.880 123.086 120.500 -0.490 0.000 2.740 156 R HA 0.622 4.957 4.340 -0.007 0.000 0.282 156 R C -0.547 175.565 176.300 -0.313 0.000 0.969 156 R CA -0.778 54.967 56.100 -0.592 0.000 0.918 156 R CB 2.121 31.686 30.300 -1.225 0.000 1.175 156 R HN 0.740 nan 8.270 nan 0.000 0.464 157 E N 2.092 122.244 120.200 -0.080 0.000 2.179 157 E HA 0.274 4.619 4.350 -0.007 0.000 0.275 157 E C -0.810 175.998 176.600 0.346 0.000 0.945 157 E CA -0.710 55.757 56.400 0.111 0.000 0.792 157 E CB 1.430 31.136 29.700 0.009 0.000 1.125 157 E HN 0.432 nan 8.360 nan 0.000 0.397 158 Y N 0.378 120.807 120.300 0.215 0.000 2.419 158 Y HA 0.726 5.271 4.550 -0.008 0.000 0.328 158 Y C -0.088 175.872 175.900 0.101 0.000 1.162 158 Y CA -1.553 56.631 58.100 0.139 0.000 1.174 158 Y CB 0.692 39.155 38.460 0.005 0.000 1.228 158 Y HN 0.463 nan 8.280 nan 0.000 0.473 159 A N 2.111 125.078 122.820 0.245 0.000 2.371 159 A HA 0.411 4.727 4.320 -0.007 0.000 0.257 159 A C -0.748 176.996 177.584 0.268 0.000 1.089 159 A CA 0.070 52.208 52.037 0.170 0.000 0.794 159 A CB 0.002 19.071 19.000 0.115 0.000 1.029 159 A HN 1.029 nan 8.150 nan 0.000 0.488 160 Y N 0.204 120.519 120.300 0.025 0.000 3.189 160 Y HA 0.185 4.730 4.550 -0.008 0.000 0.213 160 Y C -0.496 175.462 175.900 0.097 0.000 1.032 160 Y CA 0.031 58.149 58.100 0.029 0.000 1.482 160 Y CB 0.203 38.581 38.460 -0.136 0.000 1.460 160 Y HN 0.625 nan 8.280 nan 0.000 0.398 161 Y N 3.519 123.836 120.300 0.030 0.000 2.425 161 Y HA 0.325 4.871 4.550 -0.008 0.000 0.347 161 Y C -0.427 175.468 175.900 -0.008 0.000 0.976 161 Y CA -1.558 56.536 58.100 -0.010 0.000 1.190 161 Y CB 0.119 38.644 38.460 0.108 0.000 1.136 161 Y HN 0.121 nan 8.280 nan 0.000 0.517 162 D N 5.174 125.331 120.400 -0.404 0.000 2.359 162 D HA 0.232 4.867 4.640 -0.007 0.000 0.250 162 D C 0.773 176.586 176.300 -0.812 0.000 1.264 162 D CA 0.466 54.196 54.000 -0.451 0.000 0.911 162 D CB 0.975 41.601 40.800 -0.290 0.000 1.056 162 D HN 0.738 nan 8.370 nan 0.000 0.499 163 A N 4.679 127.095 122.820 -0.673 0.000 1.834 163 A HA -0.201 4.115 4.320 -0.007 0.000 0.216 163 A C 1.755 178.937 177.584 -0.671 0.000 1.203 163 A CA 1.179 52.833 52.037 -0.639 0.000 0.621 163 A CB -0.604 18.218 19.000 -0.296 0.000 0.841 163 A HN 0.712 nan 8.150 nan 0.000 0.446 164 E N -0.321 119.602 120.200 -0.462 0.000 2.444 164 E HA -0.180 4.166 4.350 -0.007 0.000 0.204 164 E C 0.248 176.534 176.600 -0.524 0.000 1.049 164 E CA 1.082 57.231 56.400 -0.418 0.000 0.872 164 E CB -0.234 29.313 29.700 -0.255 0.000 0.791 164 E HN 0.640 nan 8.360 nan 0.000 0.548 165 N N -0.869 117.442 118.700 -0.649 0.000 1.997 165 N HA -0.028 4.708 4.740 -0.007 0.000 0.225 165 N C -1.091 174.167 175.510 -0.421 0.000 1.383 165 N CA -0.075 52.678 53.050 -0.494 0.000 0.770 165 N CB 0.752 39.099 38.487 -0.233 0.000 1.178 165 N HN 0.160 nan 8.380 nan 0.000 0.515 166 H N 0.828 119.715 119.070 -0.304 0.000 2.604 166 H HA -0.142 4.410 4.556 -0.007 0.000 0.324 166 H C 0.084 175.468 175.328 0.093 0.000 1.068 166 H CA 1.433 57.408 56.048 -0.121 0.000 1.091 166 H CB -2.042 27.687 29.762 -0.055 0.000 1.611 166 H HN 0.447 nan 8.280 nan 0.000 0.387 167 T N -2.437 112.149 114.554 0.052 0.000 2.665 167 T HA 0.501 4.846 4.350 -0.007 0.000 0.303 167 T C -0.225 174.476 174.700 0.001 0.000 1.334 167 T CA -1.214 60.932 62.100 0.076 0.000 1.011 167 T CB 2.334 71.198 68.868 -0.007 0.000 1.573 167 T HN 0.187 nan 8.240 nan 0.000 0.492 168 L N 1.814 122.985 121.223 -0.087 0.000 2.261 168 L HA 0.356 4.691 4.340 -0.007 0.000 0.289 168 L C -0.485 176.321 176.870 -0.107 0.000 1.059 168 L CA -0.172 54.525 54.840 -0.238 0.000 0.816 168 L CB 0.653 42.553 42.059 -0.265 0.000 1.191 168 L HN 0.790 nan 8.230 nan 0.000 0.431 169 D N 3.952 124.291 120.400 -0.103 0.000 2.551 169 D HA -0.038 4.597 4.640 -0.007 0.000 0.223 169 D C 0.979 177.304 176.300 0.042 0.000 1.144 169 D CA -0.051 53.930 54.000 -0.031 0.000 1.025 169 D CB 0.172 40.944 40.800 -0.046 0.000 1.085 169 D HN 0.367 nan 8.370 nan 0.000 0.506 170 F N 2.278 122.170 119.950 -0.097 0.000 2.027 170 F HA -0.312 4.211 4.527 -0.006 0.000 0.297 170 F C 1.942 177.725 175.800 -0.028 0.000 1.129 170 F CA 2.290 60.249 58.000 -0.068 0.000 1.195 170 F CB -0.311 38.649 39.000 -0.066 0.000 0.960 170 F HN 0.367 nan 8.300 nan 0.000 0.485 171 D N -0.068 120.352 120.400 0.034 0.000 2.149 171 D HA -0.187 4.449 4.640 -0.007 0.000 0.198 171 D C 1.994 178.249 176.300 -0.074 0.000 0.990 171 D CA 1.410 55.375 54.000 -0.058 0.000 0.839 171 D CB -1.285 39.514 40.800 -0.002 0.000 0.948 171 D HN 0.318 nan 8.370 nan 0.000 0.460 172 A N 0.037 122.837 122.820 -0.035 0.000 2.015 172 A HA 0.026 4.342 4.320 -0.007 0.000 0.219 172 A C 2.106 179.682 177.584 -0.015 0.000 1.163 172 A CA 1.266 53.292 52.037 -0.019 0.000 0.646 172 A CB -0.694 18.306 19.000 -0.000 0.000 0.806 172 A HN 0.325 nan 8.150 nan 0.000 0.448 173 L N 0.075 121.275 121.223 -0.038 0.000 2.007 173 L HA -0.065 4.271 4.340 -0.007 0.000 0.205 173 L C 2.161 178.948 176.870 -0.138 0.000 1.073 173 L CA 1.808 56.647 54.840 -0.002 0.000 0.744 173 L CB -0.577 41.515 42.059 0.054 0.000 0.898 173 L HN 0.375 nan 8.230 nan 0.000 0.435 174 I N 0.424 120.812 120.570 -0.302 0.000 2.151 174 I HA -0.358 3.808 4.170 -0.007 0.000 0.243 174 I C 2.098 178.125 176.117 -0.149 0.000 1.080 174 I CA 2.176 63.303 61.300 -0.287 0.000 1.339 174 I CB -0.974 36.781 38.000 -0.410 0.000 1.039 174 I HN 0.471 nan 8.210 nan 0.000 0.409 175 N N 0.289 118.921 118.700 -0.113 0.000 2.223 175 N HA -0.138 4.598 4.740 -0.007 0.000 0.185 175 N C 1.968 177.438 175.510 -0.067 0.000 1.016 175 N CA 1.278 54.288 53.050 -0.068 0.000 0.863 175 N CB -0.056 38.406 38.487 -0.042 0.000 0.983 175 N HN 0.197 nan 8.380 nan 0.000 0.429 176 S N 0.739 116.394 115.700 -0.075 0.000 2.345 176 S HA 0.037 4.502 4.470 -0.007 0.000 0.220 176 S C 1.651 176.080 174.600 -0.286 0.000 1.031 176 S CA 0.772 58.922 58.200 -0.082 0.000 0.996 176 S CB -0.186 63.023 63.200 0.015 0.000 0.882 176 S HN 0.231 nan 8.310 nan 0.000 0.445 177 L N 1.740 122.734 121.223 -0.383 0.000 2.633 177 L HA 0.049 4.385 4.340 -0.007 0.000 0.235 177 L C 1.243 177.981 176.870 -0.220 0.000 1.163 177 L CA 0.295 54.758 54.840 -0.629 0.000 0.859 177 L CB -0.560 41.059 42.059 -0.733 0.000 0.973 177 L HN 0.184 nan 8.230 nan 0.000 0.451 178 N N -0.051 118.579 118.700 -0.116 0.000 2.461 178 N HA -0.105 4.630 4.740 -0.007 0.000 0.188 178 N C 1.403 176.905 175.510 -0.014 0.000 1.134 178 N CA 0.348 53.396 53.050 -0.003 0.000 0.878 178 N CB 0.211 38.689 38.487 -0.016 0.000 0.972 178 N HN 0.252 nan 8.380 nan 0.000 0.456 179 E N -0.396 119.739 120.200 -0.109 0.000 2.481 179 E HA 0.325 4.670 4.350 -0.007 0.000 0.198 179 E C -0.532 176.091 176.600 0.038 0.000 1.027 179 E CA -0.283 56.112 56.400 -0.009 0.000 0.900 179 E CB 0.284 30.026 29.700 0.071 0.000 0.993 179 E HN 0.206 nan 8.360 nan 0.000 0.482 180 A N 1.059 123.792 122.820 -0.146 0.000 2.274 180 A HA 0.373 4.689 4.320 -0.007 0.000 0.309 180 A C -0.227 177.541 177.584 0.308 0.000 1.226 180 A CA -0.633 51.389 52.037 -0.025 0.000 0.853 180 A CB 0.508 18.986 19.000 -0.869 0.000 1.146 180 A HN 0.238 nan 8.150 nan 0.000 0.518 181 Q N 1.118 121.105 119.800 0.311 0.000 2.443 181 Q HA 0.476 4.811 4.340 -0.007 0.000 0.232 181 Q C 0.493 176.678 176.000 0.309 0.000 1.026 181 Q CA -0.166 55.788 55.803 0.252 0.000 0.924 181 Q CB 0.721 29.569 28.738 0.184 0.000 1.256 181 Q HN 0.856 nan 8.270 nan 0.000 0.519 182 A N 0.390 123.320 122.820 0.184 0.000 2.425 182 A HA 0.430 4.746 4.320 -0.007 0.000 0.242 182 A C 1.158 178.853 177.584 0.184 0.000 1.077 182 A CA 0.563 52.693 52.037 0.155 0.000 0.781 182 A CB -0.517 18.507 19.000 0.039 0.000 1.020 182 A HN 1.022 nan 8.150 nan 0.000 0.494 183 G N 0.762 109.681 108.800 0.198 0.000 2.179 183 G HA2 -0.199 3.756 3.960 -0.007 0.000 0.260 183 G HA3 -0.199 3.756 3.960 -0.007 0.000 0.260 183 G C 0.008 175.015 174.900 0.177 0.000 0.977 183 G CA 0.548 45.743 45.100 0.159 0.000 0.641 183 G HN 0.867 nan 8.290 nan 0.000 0.533 184 D N -0.602 119.952 120.400 0.257 0.000 2.354 184 D HA 0.556 5.192 4.640 -0.007 0.000 0.247 184 D C 0.278 176.664 176.300 0.145 0.000 1.138 184 D CA -0.208 53.917 54.000 0.208 0.000 0.958 184 D CB 1.687 42.654 40.800 0.278 0.000 1.144 184 D HN 0.092 nan 8.370 nan 0.000 0.458 185 V N 1.728 121.675 119.914 0.054 0.000 2.370 185 V HA 0.283 4.398 4.120 -0.007 0.000 0.283 185 V C -0.446 175.554 176.094 -0.156 0.000 1.023 185 V CA -0.629 61.653 62.300 -0.030 0.000 0.857 185 V CB 1.726 33.499 31.823 -0.082 0.000 0.985 185 V HN 0.294 nan 8.190 nan 0.000 0.443 186 V N 8.109 127.861 119.914 -0.271 0.000 2.398 186 V HA 0.610 4.726 4.120 -0.007 0.000 0.286 186 V C -0.681 174.959 176.094 -0.757 0.000 1.026 186 V CA -0.598 61.337 62.300 -0.608 0.000 0.868 186 V CB 1.584 32.790 31.823 -1.028 0.000 0.982 186 V HN 0.738 nan 8.190 nan 0.000 0.443 187 L N 8.201 129.025 121.223 -0.666 0.000 2.257 187 L HA 0.656 4.991 4.340 -0.007 0.000 0.290 187 L C -1.122 175.443 176.870 -0.509 0.000 1.044 187 L CA 0.266 54.806 54.840 -0.500 0.000 0.810 187 L CB 0.689 42.580 42.059 -0.280 0.000 1.193 187 L HN 0.603 nan 8.230 nan 0.000 0.425 188 F N 3.297 123.128 119.950 -0.199 0.000 2.458 188 F HA 0.428 4.951 4.527 -0.007 0.000 0.336 188 F C 0.403 176.329 175.800 0.211 0.000 1.114 188 F CA -0.599 57.332 58.000 -0.115 0.000 0.987 188 F CB 0.994 39.652 39.000 -0.570 0.000 1.130 188 F HN 0.422 nan 8.300 nan 0.000 0.458 189 H N 1.830 121.155 119.070 0.425 0.000 2.742 189 H HA 0.152 4.704 4.556 -0.008 0.000 0.302 189 H C 1.174 176.832 175.328 0.550 0.000 1.069 189 H CA -0.065 56.246 56.048 0.439 0.000 1.446 189 H CB 1.418 31.417 29.762 0.395 0.000 1.462 189 H HN 0.987 nan 8.280 nan 0.000 0.499 190 G N 3.146 112.266 108.800 0.532 0.000 2.505 190 G HA2 -0.230 3.725 3.960 -0.007 0.000 0.220 190 G HA3 -0.230 3.725 3.960 -0.007 0.000 0.220 190 G C 0.493 175.530 174.900 0.228 0.000 1.145 190 G CA 1.201 46.331 45.100 0.050 0.000 0.761 190 G HN 0.782 nan 8.290 nan 0.000 0.571 191 C N -5.150 114.451 119.300 0.502 0.000 3.303 191 C HA 0.515 4.971 4.460 -0.007 0.000 0.340 191 C C 0.074 175.314 174.990 0.416 0.000 1.274 191 C CA -1.095 58.203 59.018 0.467 0.000 1.234 191 C CB 0.535 28.536 27.740 0.435 0.000 1.532 191 C HN 0.975 nan 8.230 nan 0.000 0.483 192 C N 3.121 122.615 119.300 0.323 0.000 2.877 192 C HA -0.102 4.354 4.460 -0.007 0.000 0.269 192 C C 0.427 175.552 174.990 0.225 0.000 1.132 192 C CA 1.124 60.248 59.018 0.176 0.000 2.588 192 C CB -2.978 24.701 27.740 -0.102 0.000 1.574 192 C HN 1.286 nan 8.230 nan 0.000 0.439 193 H N 2.402 121.639 119.070 0.279 0.000 2.964 193 H HA 0.169 4.720 4.556 -0.008 0.000 0.328 193 H C 0.372 175.827 175.328 0.213 0.000 1.030 193 H CA 1.021 57.289 56.048 0.367 0.000 1.445 193 H CB 0.605 30.536 29.762 0.282 0.000 1.449 193 H HN 0.740 nan 8.280 nan 0.000 0.581 194 N N 6.349 124.893 118.700 -0.259 0.000 2.424 194 N HA 0.198 4.933 4.740 -0.007 0.000 0.271 194 N C -2.502 172.701 175.510 -0.511 0.000 0.985 194 N CA -2.310 50.552 53.050 -0.314 0.000 0.921 194 N CB 1.645 40.002 38.487 -0.215 0.000 1.149 194 N HN 0.394 nan 8.380 nan 0.000 0.492 195 P HA 0.216 nan 4.420 nan 0.000 0.288 195 P C 0.315 177.338 177.300 -0.462 0.000 1.682 195 P CA -0.031 62.780 63.100 -0.482 0.000 1.270 195 P CB 0.304 31.696 31.700 -0.513 0.000 1.596 196 T N -4.495 109.943 114.554 -0.194 0.000 2.953 196 T HA 0.293 4.639 4.350 -0.007 0.000 0.247 196 T C 1.665 176.422 174.700 0.095 0.000 1.029 196 T CA 1.243 63.177 62.100 -0.276 0.000 1.144 196 T CB -0.891 67.665 68.868 -0.520 0.000 0.870 196 T HN 0.152 nan 8.240 nan 0.000 0.446 197 G N 1.389 110.326 108.800 0.229 0.000 2.179 197 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.220 197 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.220 197 G C 0.011 175.063 174.900 0.254 0.000 0.990 197 G CA -0.096 45.147 45.100 0.238 0.000 0.646 197 G HN 0.583 nan 8.290 nan 0.000 0.517 198 I N 1.783 122.505 120.570 0.255 0.000 2.396 198 I HA 0.519 4.685 4.170 -0.007 0.000 0.292 198 I C -0.633 175.650 176.117 0.278 0.000 0.999 198 I CA -0.391 61.045 61.300 0.226 0.000 1.310 198 I CB 1.204 39.306 38.000 0.170 0.000 1.404 198 I HN 0.003 nan 8.210 nan 0.000 0.496 199 D N 6.147 126.700 120.400 0.254 0.000 2.732 199 D HA 0.469 5.104 4.640 -0.007 0.000 0.229 199 D C -2.549 173.869 176.300 0.197 0.000 1.152 199 D CA -1.291 52.908 54.000 0.332 0.000 0.854 199 D CB 1.464 42.537 40.800 0.454 0.000 1.590 199 D HN 0.250 nan 8.370 nan 0.000 0.468 200 P HA 0.112 nan 4.420 nan 0.000 0.276 200 P C 0.378 177.688 177.300 0.016 0.000 1.230 200 P CA -0.284 62.711 63.100 -0.174 0.000 0.776 200 P CB 0.271 31.560 31.700 -0.685 0.000 0.888 201 T N 0.751 115.291 114.554 -0.024 0.000 2.576 201 T HA -0.127 4.219 4.350 -0.007 0.000 0.351 201 T C 1.140 175.986 174.700 0.243 0.000 1.066 201 T CA -0.177 61.973 62.100 0.084 0.000 1.046 201 T CB 0.005 68.853 68.868 -0.034 0.000 0.999 201 T HN 0.212 nan 8.240 nan 0.000 0.544 202 L N 0.653 122.005 121.223 0.215 0.000 2.291 202 L HA 0.103 4.439 4.340 -0.007 0.000 0.214 202 L C 2.426 179.411 176.870 0.191 0.000 1.120 202 L CA 1.436 56.428 54.840 0.254 0.000 0.799 202 L CB -1.263 40.884 42.059 0.147 0.000 0.925 202 L HN 0.709 nan 8.230 nan 0.000 0.446 203 E N -0.466 119.781 120.200 0.079 0.000 2.076 203 E HA -0.178 4.168 4.350 -0.007 0.000 0.190 203 E C 2.004 178.585 176.600 -0.032 0.000 0.979 203 E CA 1.026 57.438 56.400 0.020 0.000 0.807 203 E CB -0.464 29.219 29.700 -0.028 0.000 0.761 203 E HN 0.637 nan 8.360 nan 0.000 0.454 204 Q N -0.455 119.235 119.800 -0.184 0.000 2.291 204 Q HA -0.106 4.230 4.340 -0.007 0.000 0.206 204 Q C 1.720 177.648 176.000 -0.119 0.000 0.976 204 Q CA 1.000 56.544 55.803 -0.431 0.000 0.875 204 Q CB -0.228 27.935 28.738 -0.957 0.000 0.927 204 Q HN 0.350 nan 8.270 nan 0.000 0.450 205 W N 0.507 121.849 121.300 0.069 0.000 2.523 205 W HA -0.014 4.641 4.660 -0.008 0.000 0.278 205 W C 2.185 178.777 176.519 0.121 0.000 1.236 205 W CA 0.212 57.668 57.345 0.185 0.000 1.306 205 W CB 0.339 29.912 29.460 0.187 0.000 1.101 205 W HN 0.125 nan 8.180 nan 0.000 0.577 206 Q N -0.454 119.511 119.800 0.275 0.000 2.167 206 Q HA -0.128 4.208 4.340 -0.007 0.000 0.202 206 Q C 2.056 178.101 176.000 0.076 0.000 0.970 206 Q CA 1.853 57.739 55.803 0.137 0.000 0.855 206 Q CB -0.200 28.596 28.738 0.098 0.000 0.911 206 Q HN 0.080 nan 8.270 nan 0.000 0.438 207 T N 0.493 115.115 114.554 0.112 0.000 2.590 207 T HA -0.101 4.245 4.350 -0.007 0.000 0.257 207 T C 1.675 176.448 174.700 0.122 0.000 1.080 207 T CA 1.201 63.386 62.100 0.142 0.000 1.180 207 T CB -0.361 68.679 68.868 0.288 0.000 0.865 207 T HN 0.206 nan 8.240 nan 0.000 0.403 208 L N 1.104 122.454 121.223 0.210 0.000 2.089 208 L HA -0.212 4.124 4.340 -0.007 0.000 0.213 208 L C 2.991 179.830 176.870 -0.052 0.000 1.079 208 L CA 1.432 56.382 54.840 0.183 0.000 0.758 208 L CB -0.967 41.245 42.059 0.254 0.000 0.891 208 L HN 0.262 nan 8.230 nan 0.000 0.433 209 A N 0.035 122.668 122.820 -0.311 0.000 1.865 209 A HA -0.310 4.005 4.320 -0.007 0.000 0.217 209 A C 2.277 179.714 177.584 -0.244 0.000 1.191 209 A CA 2.186 53.826 52.037 -0.662 0.000 0.623 209 A CB -0.603 18.138 19.000 -0.432 0.000 0.826 209 A HN 0.444 nan 8.150 nan 0.000 0.444 210 Q N -0.648 119.074 119.800 -0.131 0.000 2.046 210 Q HA -0.111 4.224 4.340 -0.007 0.000 0.200 210 Q C 1.826 177.744 176.000 -0.137 0.000 0.975 210 Q CA 1.675 57.410 55.803 -0.113 0.000 0.836 210 Q CB -0.612 28.086 28.738 -0.068 0.000 0.896 210 Q HN 0.483 nan 8.270 nan 0.000 0.428 211 L N 0.490 121.649 121.223 -0.107 0.000 1.929 211 L HA -0.281 4.055 4.340 -0.007 0.000 0.229 211 L C 2.295 178.971 176.870 -0.323 0.000 1.086 211 L CA 2.915 57.653 54.840 -0.169 0.000 0.798 211 L CB -1.705 40.318 42.059 -0.061 0.000 0.898 211 L HN 0.512 nan 8.230 nan 0.000 0.436 212 S N -1.685 113.887 115.700 -0.213 0.000 2.448 212 S HA -0.238 4.228 4.470 -0.007 0.000 0.247 212 S C 1.936 176.431 174.600 -0.175 0.000 1.033 212 S CA 1.862 59.971 58.200 -0.152 0.000 1.003 212 S CB -1.066 62.575 63.200 0.735 0.000 0.786 212 S HN 0.353 nan 8.310 nan 0.000 0.495 213 V N 0.869 120.642 119.914 -0.236 0.000 2.446 213 V HA -0.010 4.105 4.120 -0.007 0.000 0.244 213 V C 2.549 178.475 176.094 -0.280 0.000 1.039 213 V CA 2.006 64.103 62.300 -0.338 0.000 1.045 213 V CB -0.436 31.155 31.823 -0.386 0.000 0.681 213 V HN 0.578 nan 8.190 nan 0.000 0.459 214 E N -0.551 119.478 120.200 -0.285 0.000 2.072 214 E HA -0.196 4.149 4.350 -0.007 0.000 0.190 214 E C 2.127 178.530 176.600 -0.328 0.000 0.982 214 E CA 0.885 57.131 56.400 -0.256 0.000 0.803 214 E CB -0.051 29.517 29.700 -0.219 0.000 0.755 214 E HN 0.228 nan 8.360 nan 0.000 0.453 215 K N -0.399 119.675 120.400 -0.544 0.000 2.362 215 K HA -0.008 4.308 4.320 -0.007 0.000 0.200 215 K C 0.886 177.121 176.600 -0.608 0.000 1.046 215 K CA 0.836 56.679 56.287 -0.740 0.000 0.952 215 K CB -0.043 31.608 32.500 -1.415 0.000 0.753 215 K HN 0.273 nan 8.250 nan 0.000 0.466 216 G N -0.262 108.276 108.800 -0.436 0.000 2.149 216 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.235 216 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.235 216 G C -0.489 174.428 174.900 0.028 0.000 1.018 216 G CA -0.148 44.854 45.100 -0.163 0.000 0.728 216 G HN 0.047 nan 8.290 nan 0.000 0.508 217 W N -0.954 120.396 121.300 0.085 0.000 2.303 217 W HA 0.709 5.364 4.660 -0.008 0.000 0.334 217 W C 0.253 176.885 176.519 0.187 0.000 1.197 217 W CA -1.683 55.728 57.345 0.110 0.000 1.262 217 W CB 0.693 30.214 29.460 0.101 0.000 1.153 217 W HN 0.182 nan 8.180 nan 0.000 0.596 218 L N 5.866 127.327 121.223 0.398 0.000 2.262 218 L HA 0.474 4.810 4.340 -0.007 0.000 0.288 218 L C -2.351 174.670 176.870 0.252 0.000 1.035 218 L CA -2.221 52.801 54.840 0.304 0.000 0.820 218 L CB 0.645 42.832 42.059 0.213 0.000 1.204 218 L HN -0.009 nan 8.230 nan 0.000 0.424 219 P HA 0.322 nan 4.420 nan 0.000 0.301 219 P C -1.307 176.071 177.300 0.130 0.000 1.338 219 P CA -0.525 62.697 63.100 0.203 0.000 0.834 219 P CB 1.673 33.595 31.700 0.370 0.000 0.967 220 L N 4.850 126.068 121.223 -0.009 0.000 2.316 220 L HA 0.489 4.824 4.340 -0.007 0.000 0.280 220 L C -1.081 175.782 176.870 -0.011 0.000 1.006 220 L CA -0.463 54.414 54.840 0.062 0.000 0.836 220 L CB 0.264 42.347 42.059 0.039 0.000 1.221 220 L HN 0.172 nan 8.230 nan 0.000 0.418 221 F N 2.848 122.859 119.950 0.102 0.000 2.405 221 F HA 0.270 4.793 4.527 -0.007 0.000 0.355 221 F C 0.535 176.413 175.800 0.129 0.000 1.121 221 F CA -0.446 57.607 58.000 0.088 0.000 1.112 221 F CB 1.007 39.968 39.000 -0.066 0.000 1.126 221 F HN 0.387 nan 8.300 nan 0.000 0.481 222 D N 4.435 125.040 120.400 0.342 0.000 2.422 222 D HA 0.064 4.699 4.640 -0.007 0.000 0.227 222 D C -0.953 175.557 176.300 0.351 0.000 1.190 222 D CA -0.000 54.184 54.000 0.307 0.000 0.905 222 D CB -0.051 40.926 40.800 0.294 0.000 1.034 222 D HN 0.138 nan 8.370 nan 0.000 0.507 223 F N 3.111 123.118 119.950 0.095 0.000 2.344 223 F HA 0.430 4.952 4.527 -0.008 0.000 0.344 223 F C 0.454 176.202 175.800 -0.086 0.000 1.140 223 F CA -1.583 56.433 58.000 0.027 0.000 1.256 223 F CB 0.369 39.341 39.000 -0.047 0.000 1.573 223 F HN 0.403 nan 8.300 nan 0.000 0.547 224 A N 3.228 126.037 122.820 -0.018 0.000 2.577 224 A HA 0.326 4.641 4.320 -0.007 0.000 0.280 224 A C -0.680 176.500 177.584 -0.674 0.000 1.331 224 A CA 0.049 51.839 52.037 -0.412 0.000 0.935 224 A CB -0.719 17.918 19.000 -0.604 0.000 1.082 224 A HN 0.556 nan 8.150 nan 0.000 0.525 225 Y N -1.508 118.676 120.300 -0.192 0.000 2.990 225 Y HA 0.194 4.739 4.550 -0.008 0.000 0.240 225 Y C 0.399 176.268 175.900 -0.052 0.000 1.060 225 Y CA -0.778 57.275 58.100 -0.079 0.000 1.167 225 Y CB -0.401 38.019 38.460 -0.068 0.000 1.242 225 Y HN 0.427 nan 8.280 nan 0.000 0.650 226 Q N 1.139 120.697 119.800 -0.403 0.000 2.239 226 Q HA 0.342 4.677 4.340 -0.007 0.000 0.286 226 Q C 1.217 177.209 176.000 -0.014 0.000 1.102 226 Q CA 1.871 57.425 55.803 -0.415 0.000 0.936 226 Q CB 0.177 28.505 28.738 -0.683 0.000 1.127 226 Q HN 0.782 nan 8.270 nan 0.000 0.380 227 G N 3.122 111.942 108.800 0.033 0.000 2.284 227 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.201 227 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.201 227 G C 0.101 174.900 174.900 -0.170 0.000 0.998 227 G CA -0.082 44.955 45.100 -0.104 0.000 0.651 227 G HN 0.629 nan 8.290 nan 0.000 0.489 228 F N 1.575 121.522 119.950 -0.005 0.000 2.664 228 F HA 0.657 5.181 4.527 -0.005 0.000 0.303 228 F C 2.184 177.985 175.800 0.001 0.000 1.092 228 F CA 0.928 58.918 58.000 -0.016 0.000 1.305 228 F CB 0.497 39.502 39.000 0.010 0.000 1.054 228 F HN 0.361 nan 8.300 nan 0.000 0.565 229 A N 0.350 123.283 122.820 0.189 0.000 1.919 229 A HA 0.218 4.533 4.320 -0.007 0.000 0.211 229 A C 2.030 179.668 177.584 0.089 0.000 1.310 229 A CA 0.599 52.727 52.037 0.151 0.000 0.651 229 A CB 0.055 19.166 19.000 0.186 0.000 0.996 229 A HN 0.253 nan 8.150 nan 0.000 0.479 230 R N -2.299 118.240 120.500 0.065 0.000 2.492 230 R HA 0.421 4.756 4.340 -0.007 0.000 0.219 230 R C 0.473 176.762 176.300 -0.018 0.000 0.886 230 R CA 0.621 56.737 56.100 0.028 0.000 1.003 230 R CB 1.442 31.768 30.300 0.044 0.000 1.345 230 R HN 0.712 nan 8.270 nan 0.000 0.631 234 E N 1.329 121.535 120.200 0.011 0.000 2.407 234 E HA -0.255 4.091 4.350 -0.007 0.000 0.222 234 E C 1.491 178.101 176.600 0.017 0.000 1.104 234 E CA 2.025 58.434 56.400 0.015 0.000 0.876 234 E CB -0.107 29.597 29.700 0.008 0.000 0.749 234 E HN 0.648 nan 8.360 nan 0.000 0.470 235 E N -0.852 119.360 120.200 0.020 0.000 2.472 235 E HA -0.038 4.307 4.350 -0.007 0.000 0.196 235 E C 0.384 177.010 176.600 0.043 0.000 1.033 235 E CA 0.430 56.844 56.400 0.024 0.000 0.886 235 E CB 0.295 30.008 29.700 0.021 0.000 0.944 235 E HN 0.142 nan 8.360 nan 0.000 0.492 236 D N 1.127 121.578 120.400 0.085 0.000 2.349 236 D HA 0.172 4.807 4.640 -0.007 0.000 0.214 236 D C 0.972 177.377 176.300 0.175 0.000 1.063 236 D CA 0.436 54.532 54.000 0.160 0.000 0.847 236 D CB 0.799 41.740 40.800 0.235 0.000 0.933 236 D HN 0.290 nan 8.370 nan 0.000 0.513 237 A N -0.074 122.785 122.820 0.065 0.000 2.387 237 A HA 0.134 4.450 4.320 -0.007 0.000 0.234 237 A C 1.722 179.151 177.584 -0.258 0.000 1.253 237 A CA -0.128 51.847 52.037 -0.102 0.000 0.894 237 A CB 0.103 19.110 19.000 0.012 0.000 0.963 237 A HN 0.001 nan 8.150 nan 0.000 0.508 238 E N 0.311 120.387 120.200 -0.208 0.000 2.023 238 E HA -0.168 4.177 4.350 -0.007 0.000 0.196 238 E C 2.187 178.590 176.600 -0.329 0.000 1.003 238 E CA 1.295 57.579 56.400 -0.193 0.000 0.809 238 E CB -0.308 29.338 29.700 -0.091 0.000 0.755 238 E HN 0.577 nan 8.360 nan 0.000 0.449 239 G N 1.665 110.038 108.800 -0.712 0.000 2.586 239 G HA2 -0.336 3.619 3.960 -0.007 0.000 0.218 239 G HA3 -0.336 3.619 3.960 -0.007 0.000 0.218 239 G C 1.529 176.021 174.900 -0.681 0.000 1.216 239 G CA 0.983 45.380 45.100 -1.170 0.000 0.786 239 G HN 0.246 nan 8.290 nan 0.000 0.583 240 L N 0.051 120.617 121.223 -1.095 0.000 2.051 240 L HA -0.156 4.180 4.340 -0.007 0.000 0.214 240 L C 3.146 179.786 176.870 -0.384 0.000 1.076 240 L CA 1.608 55.765 54.840 -1.139 0.000 0.758 240 L CB -0.179 41.113 42.059 -1.278 0.000 0.890 240 L HN 0.232 nan 8.230 nan 0.000 0.433 241 R N -0.917 119.438 120.500 -0.242 0.000 2.189 241 R HA -0.055 4.281 4.340 -0.007 0.000 0.218 241 R C 2.118 178.442 176.300 0.040 0.000 1.074 241 R CA 0.939 57.019 56.100 -0.033 0.000 0.991 241 R CB -0.175 30.105 30.300 -0.034 0.000 0.883 241 R HN 0.462 nan 8.270 nan 0.000 0.457 242 A N 0.648 123.500 122.820 0.053 0.000 1.874 242 A HA -0.082 4.234 4.320 -0.007 0.000 0.214 242 A C 1.767 179.464 177.584 0.189 0.000 1.189 242 A CA 0.757 52.868 52.037 0.123 0.000 0.615 242 A CB -0.485 18.616 19.000 0.168 0.000 0.830 242 A HN 0.103 nan 8.150 nan 0.000 0.443 243 F N 0.580 120.570 119.950 0.067 0.000 2.043 243 F HA -0.218 4.305 4.527 -0.008 0.000 0.297 243 F C 2.901 178.802 175.800 0.169 0.000 1.121 243 F CA 1.327 59.412 58.000 0.142 0.000 1.199 243 F CB -0.900 38.179 39.000 0.131 0.000 0.968 243 F HN 0.257 nan 8.300 nan 0.000 0.478 244 A N -0.009 122.967 122.820 0.261 0.000 1.927 244 A HA -0.231 4.084 4.320 -0.007 0.000 0.220 244 A C 2.423 180.079 177.584 0.120 0.000 1.185 244 A CA 2.337 54.469 52.037 0.159 0.000 0.639 244 A CB -1.494 17.559 19.000 0.087 0.000 0.820 244 A HN 0.387 nan 8.150 nan 0.000 0.451 245 A N -0.811 122.074 122.820 0.109 0.000 1.883 245 A HA -0.178 4.137 4.320 -0.007 0.000 0.217 245 A C 2.275 179.902 177.584 0.072 0.000 1.186 245 A CA 2.151 54.229 52.037 0.068 0.000 0.624 245 A CB -0.482 18.551 19.000 0.056 0.000 0.822 245 A HN 0.514 nan 8.150 nan 0.000 0.444 246 M N -0.342 119.330 119.600 0.120 0.000 2.074 246 M HA 0.020 4.496 4.480 -0.007 0.000 0.258 246 M C 0.762 177.095 176.300 0.055 0.000 1.083 246 M CA 0.797 56.137 55.300 0.067 0.000 1.128 246 M CB -1.646 30.967 32.600 0.023 0.000 1.301 246 M HN 0.444 nan 8.290 nan 0.000 0.417 247 H N 1.231 120.339 119.070 0.064 0.000 2.929 247 H HA -0.001 4.551 4.556 -0.007 0.000 0.358 247 H C 0.745 176.113 175.328 0.067 0.000 1.111 247 H CA 0.545 56.650 56.048 0.096 0.000 1.409 247 H CB 0.917 30.796 29.762 0.195 0.000 1.373 247 H HN 0.240 nan 8.280 nan 0.000 0.610 248 K N 0.965 121.462 120.400 0.162 0.000 2.308 248 K HA 0.066 4.382 4.320 -0.007 0.000 0.197 248 K C 0.017 176.699 176.600 0.136 0.000 1.049 248 K CA 0.602 56.951 56.287 0.103 0.000 0.991 248 K CB 0.588 33.125 32.500 0.062 0.000 0.836 248 K HN 0.636 nan 8.250 nan 0.000 0.500 249 E N 0.942 121.269 120.200 0.211 0.000 2.340 249 E HA 0.492 4.837 4.350 -0.007 0.000 0.273 249 E C -1.231 175.533 176.600 0.274 0.000 0.891 249 E CA -0.947 55.581 56.400 0.214 0.000 0.757 249 E CB 2.224 32.044 29.700 0.200 0.000 1.231 249 E HN -0.085 nan 8.360 nan 0.000 0.439 250 L N -1.631 119.732 121.223 0.234 0.000 3.020 250 L HA 0.635 4.971 4.340 -0.007 0.000 0.273 250 L C -1.709 175.302 176.870 0.235 0.000 1.018 250 L CA -0.763 54.229 54.840 0.253 0.000 0.950 250 L CB 0.778 43.003 42.059 0.277 0.000 1.510 250 L HN 0.612 nan 8.230 nan 0.000 0.404 251 I N 0.557 121.279 120.570 0.253 0.000 2.619 251 I HA 0.774 4.940 4.170 -0.007 0.000 0.292 251 I C -1.150 175.125 176.117 0.263 0.000 1.100 251 I CA -0.875 60.564 61.300 0.232 0.000 1.043 251 I CB 2.431 40.559 38.000 0.213 0.000 1.239 251 I HN 0.503 nan 8.210 nan 0.000 0.420 252 V N 4.052 124.103 119.914 0.227 0.000 2.483 252 V HA 0.709 4.824 4.120 -0.007 0.000 0.297 252 V C -0.036 176.160 176.094 0.169 0.000 1.027 252 V CA -0.769 61.658 62.300 0.213 0.000 0.855 252 V CB 1.588 33.492 31.823 0.134 0.000 0.995 252 V HN 0.783 nan 8.190 nan 0.000 0.424 253 A N 3.468 126.401 122.820 0.188 0.000 2.540 253 A HA 0.707 5.022 4.320 -0.007 0.000 0.340 253 A C 0.467 178.109 177.584 0.097 0.000 1.424 253 A CA -0.272 51.854 52.037 0.148 0.000 0.940 253 A CB 0.091 19.200 19.000 0.182 0.000 1.149 253 A HN 1.067 nan 8.150 nan 0.000 0.505 254 S N 1.390 117.097 115.700 0.011 0.000 2.578 254 S HA 0.735 5.201 4.470 -0.007 0.000 0.283 254 S C 0.036 174.491 174.600 -0.241 0.000 1.195 254 S CA -0.491 57.635 58.200 -0.124 0.000 1.050 254 S CB 1.608 64.677 63.200 -0.219 0.000 1.012 254 S HN 0.665 nan 8.310 nan 0.000 0.511 255 S N 0.908 116.405 115.700 -0.338 0.000 2.513 255 S HA 0.607 5.073 4.470 -0.007 0.000 0.299 255 S C -1.468 172.890 174.600 -0.403 0.000 1.087 255 S CA -0.620 57.384 58.200 -0.326 0.000 1.012 255 S CB 0.512 63.530 63.200 -0.304 0.000 1.044 255 S HN 0.705 nan 8.310 nan 0.000 0.485 256 Y N 2.035 122.251 120.300 -0.140 0.000 2.713 256 Y HA 0.345 4.890 4.550 -0.008 0.000 0.269 256 Y C 1.533 177.355 175.900 -0.129 0.000 1.106 256 Y CA -0.371 57.666 58.100 -0.105 0.000 1.174 256 Y CB 0.479 38.796 38.460 -0.237 0.000 1.186 256 Y HN 0.558 nan 8.280 nan 0.000 0.555 257 S N -0.684 114.944 115.700 -0.120 0.000 2.524 257 S HA 0.039 4.504 4.470 -0.007 0.000 0.216 257 S C 1.710 175.941 174.600 -0.615 0.000 0.987 257 S CA 0.482 58.483 58.200 -0.331 0.000 0.909 257 S CB 0.302 63.340 63.200 -0.269 0.000 0.781 257 S HN 0.308 nan 8.310 nan 0.000 0.521 258 K N 1.607 121.829 120.400 -0.296 0.000 2.387 258 K HA 0.201 4.516 4.320 -0.007 0.000 0.197 258 K C 1.304 178.052 176.600 0.248 0.000 1.127 258 K CA 0.387 56.564 56.287 -0.183 0.000 0.950 258 K CB 0.168 32.461 32.500 -0.345 0.000 1.017 258 K HN 0.458 nan 8.250 nan 0.000 0.519 259 N N -0.981 117.928 118.700 0.347 0.000 2.336 259 N HA 0.028 4.764 4.740 -0.007 0.000 0.189 259 N C 0.252 175.925 175.510 0.271 0.000 1.113 259 N CA 0.272 53.559 53.050 0.395 0.000 0.858 259 N CB 0.301 39.046 38.487 0.431 0.000 0.970 259 N HN -0.026 nan 8.380 nan 0.000 0.471 260 F N -0.348 119.670 119.950 0.114 0.000 2.838 260 F HA 0.401 4.925 4.527 -0.005 0.000 0.329 260 F C 1.520 177.287 175.800 -0.056 0.000 1.116 260 F CA -0.144 57.863 58.000 0.011 0.000 1.155 260 F CB 1.117 40.005 39.000 -0.186 0.000 1.106 260 F HN 0.096 nan 8.300 nan 0.000 0.538 261 G N 1.164 109.968 108.800 0.006 0.000 2.200 261 G HA2 -0.341 3.614 3.960 -0.007 0.000 0.268 261 G HA3 -0.341 3.614 3.960 -0.007 0.000 0.268 261 G C 0.798 175.591 174.900 -0.179 0.000 0.986 261 G CA 0.569 45.609 45.100 -0.099 0.000 0.677 261 G HN 0.379 nan 8.290 nan 0.000 0.532 262 L N 0.595 121.711 121.223 -0.179 0.000 2.873 262 L HA 0.182 4.518 4.340 -0.007 0.000 0.252 262 L C 2.115 178.921 176.870 -0.106 0.000 1.266 262 L CA -0.488 54.298 54.840 -0.090 0.000 1.111 262 L CB -0.816 41.199 42.059 -0.075 0.000 1.440 262 L HN 0.312 nan 8.230 nan 0.000 0.427 263 Y N 0.879 121.197 120.300 0.030 0.000 2.030 263 Y HA -0.348 4.198 4.550 -0.008 0.000 0.272 263 Y C 2.435 178.334 175.900 -0.002 0.000 1.185 263 Y CA 1.871 59.973 58.100 0.004 0.000 1.120 263 Y CB -0.654 37.804 38.460 -0.003 0.000 0.955 263 Y HN 0.575 nan 8.280 nan 0.000 0.495 264 N N -0.100 118.717 118.700 0.195 0.000 2.370 264 N HA -0.069 4.667 4.740 -0.007 0.000 0.198 264 N C 0.607 176.149 175.510 0.053 0.000 1.156 264 N CA 0.595 53.705 53.050 0.101 0.000 0.839 264 N CB -0.280 38.255 38.487 0.080 0.000 0.989 264 N HN 0.457 nan 8.380 nan 0.000 0.468 265 E N 0.408 120.631 120.200 0.038 0.000 2.431 265 E HA 0.093 4.438 4.350 -0.007 0.000 0.200 265 E C -0.367 176.214 176.600 -0.032 0.000 0.995 265 E CA -0.105 56.302 56.400 0.011 0.000 0.915 265 E CB 0.348 30.058 29.700 0.017 0.000 0.930 265 E HN 0.119 nan 8.360 nan 0.000 0.496 266 R N -0.007 120.476 120.500 -0.028 0.000 2.650 266 R HA -0.095 4.240 4.340 -0.007 0.000 0.315 266 R C -1.019 175.241 176.300 -0.068 0.000 0.986 266 R CA 0.139 56.211 56.100 -0.047 0.000 0.744 266 R CB -2.830 27.430 30.300 -0.068 0.000 2.072 266 R HN -0.052 nan 8.270 nan 0.000 0.477 267 V N 1.201 121.091 119.914 -0.040 0.000 2.444 267 V HA 0.944 5.059 4.120 -0.007 0.000 0.294 267 V C 1.004 177.171 176.094 0.120 0.000 1.022 267 V CA 0.096 62.402 62.300 0.010 0.000 0.850 267 V CB 2.270 34.089 31.823 -0.007 0.000 0.992 267 V HN 0.838 nan 8.190 nan 0.000 0.426 268 G N 2.804 111.710 108.800 0.177 0.000 2.600 268 G HA2 0.887 4.842 3.960 -0.007 0.000 0.293 268 G HA3 0.887 4.842 3.960 -0.007 0.000 0.293 268 G C -1.535 173.510 174.900 0.240 0.000 1.408 268 G CA -0.046 45.128 45.100 0.123 0.000 0.782 268 G HN 1.144 nan 8.290 nan 0.000 0.482 269 A N -1.531 121.348 122.820 0.099 0.000 2.572 269 A HA 0.672 4.988 4.320 -0.007 0.000 0.295 269 A C -1.212 176.431 177.584 0.099 0.000 1.072 269 A CA -0.413 51.714 52.037 0.150 0.000 0.691 269 A CB 1.594 20.642 19.000 0.080 0.000 1.291 269 A HN 1.692 nan 8.150 nan 0.000 0.404 270 C N 2.077 121.465 119.300 0.146 0.000 2.291 270 C HA 0.750 5.206 4.460 -0.007 0.000 0.322 270 C C 0.088 175.164 174.990 0.144 0.000 1.205 270 C CA -0.006 59.097 59.018 0.141 0.000 1.495 270 C CB -0.622 27.207 27.740 0.149 0.000 2.127 270 C HN 0.801 nan 8.230 nan 0.000 0.452 271 T N 6.163 120.791 114.554 0.122 0.000 2.829 271 T HA 0.551 4.896 4.350 -0.007 0.000 0.282 271 T C -0.708 174.079 174.700 0.144 0.000 0.990 271 T CA -0.405 61.773 62.100 0.130 0.000 1.028 271 T CB 1.371 70.324 68.868 0.142 0.000 0.951 271 T HN 0.466 nan 8.240 nan 0.000 0.460 272 L N 4.157 125.448 121.223 0.113 0.000 2.333 272 L HA 0.740 5.076 4.340 -0.007 0.000 0.280 272 L C -0.769 176.151 176.870 0.084 0.000 1.004 272 L CA -0.866 54.029 54.840 0.091 0.000 0.820 272 L CB 1.611 43.708 42.059 0.063 0.000 1.247 272 L HN 0.535 nan 8.230 nan 0.000 0.416 273 V N 4.955 124.931 119.914 0.104 0.000 2.531 273 V HA 0.990 5.106 4.120 -0.007 0.000 0.301 273 V C -0.449 175.696 176.094 0.085 0.000 1.034 273 V CA 0.222 62.556 62.300 0.056 0.000 0.865 273 V CB 1.276 33.098 31.823 -0.003 0.000 0.995 273 V HN 1.025 nan 8.190 nan 0.000 0.424 274 A N 5.050 127.908 122.820 0.063 0.000 2.373 274 A HA 0.956 5.272 4.320 -0.007 0.000 0.291 274 A C 1.318 178.934 177.584 0.053 0.000 1.171 274 A CA -0.137 51.949 52.037 0.081 0.000 0.922 274 A CB 1.261 20.316 19.000 0.091 0.000 1.400 274 A HN 1.935 nan 8.150 nan 0.000 0.474 275 A N -0.755 122.099 122.820 0.056 0.000 2.015 275 A HA 0.222 4.538 4.320 -0.007 0.000 0.219 275 A C 0.729 178.325 177.584 0.019 0.000 1.163 275 A CA 1.962 54.021 52.037 0.037 0.000 0.646 275 A CB -0.528 18.494 19.000 0.038 0.000 0.806 275 A HN 0.985 nan 8.150 nan 0.000 0.448 276 D N -3.769 116.645 120.400 0.023 0.000 2.768 276 D HA 0.164 4.799 4.640 -0.007 0.000 0.327 276 D C 0.403 176.713 176.300 0.016 0.000 1.302 276 D CA 0.328 54.335 54.000 0.012 0.000 0.897 276 D CB 0.218 41.027 40.800 0.014 0.000 1.420 276 D HN -0.041 nan 8.370 nan 0.000 0.494 277 S N -0.399 115.307 115.700 0.010 0.000 2.387 277 S HA -0.145 4.320 4.470 -0.007 0.000 0.226 277 S C 1.504 176.121 174.600 0.028 0.000 1.026 277 S CA 0.931 59.137 58.200 0.011 0.000 0.972 277 S CB -0.199 63.002 63.200 0.002 0.000 0.814 277 S HN 0.597 nan 8.310 nan 0.000 0.477 278 E N 1.725 121.943 120.200 0.030 0.000 2.077 278 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 278 E C 1.804 178.437 176.600 0.055 0.000 0.989 278 E CA 1.674 58.098 56.400 0.040 0.000 0.800 278 E CB -0.482 29.238 29.700 0.033 0.000 0.746 278 E HN 0.553 nan 8.360 nan 0.000 0.452 279 T N 1.244 115.832 114.554 0.056 0.000 2.564 279 T HA -0.155 4.191 4.350 -0.007 0.000 0.259 279 T C 2.000 176.760 174.700 0.099 0.000 1.087 279 T CA 1.560 63.705 62.100 0.076 0.000 1.184 279 T CB -0.980 67.932 68.868 0.073 0.000 0.864 279 T HN 0.065 nan 8.240 nan 0.000 0.403 280 V N 2.152 122.119 119.914 0.089 0.000 2.311 280 V HA -0.348 3.768 4.120 -0.007 0.000 0.259 280 V C 2.191 178.364 176.094 0.132 0.000 1.086 280 V CA 2.456 64.814 62.300 0.097 0.000 1.078 280 V CB -0.802 31.047 31.823 0.042 0.000 0.668 280 V HN 0.465 nan 8.190 nan 0.000 0.452 281 D N -0.873 119.590 120.400 0.105 0.000 2.088 281 D HA -0.186 4.449 4.640 -0.007 0.000 0.191 281 D C 2.354 178.757 176.300 0.171 0.000 0.992 281 D CA 1.823 55.903 54.000 0.133 0.000 0.831 281 D CB -0.356 40.497 40.800 0.089 0.000 0.973 281 D HN 0.379 nan 8.370 nan 0.000 0.447 282 R N 0.133 120.713 120.500 0.132 0.000 2.096 282 R HA -0.167 4.168 4.340 -0.007 0.000 0.240 282 R C 2.199 178.602 176.300 0.172 0.000 1.139 282 R CA 1.628 57.805 56.100 0.128 0.000 0.952 282 R CB -0.344 30.018 30.300 0.102 0.000 0.854 282 R HN 0.171 nan 8.270 nan 0.000 0.436 283 A N -0.023 122.923 122.820 0.210 0.000 1.902 283 A HA -0.205 4.110 4.320 -0.007 0.000 0.217 283 A C 1.981 179.740 177.584 0.291 0.000 1.181 283 A CA 1.269 53.492 52.037 0.310 0.000 0.623 283 A CB -0.705 18.505 19.000 0.350 0.000 0.818 283 A HN 0.435 nan 8.150 nan 0.000 0.443 284 F N 1.435 121.421 119.950 0.059 0.000 2.171 284 F HA -0.175 4.347 4.527 -0.007 0.000 0.300 284 F C 2.815 178.636 175.800 0.034 0.000 1.090 284 F CA 1.660 59.655 58.000 -0.008 0.000 1.293 284 F CB -0.410 38.586 39.000 -0.007 0.000 1.013 284 F HN 0.316 nan 8.300 nan 0.000 0.486 285 S N -0.260 115.482 115.700 0.071 0.000 2.374 285 S HA -0.272 4.194 4.470 -0.007 0.000 0.227 285 S C 2.005 176.577 174.600 -0.047 0.000 1.037 285 S CA 1.569 59.764 58.200 -0.010 0.000 1.024 285 S CB -0.579 62.660 63.200 0.064 0.000 0.861 285 S HN 0.536 nan 8.310 nan 0.000 0.456 286 Q N 0.298 120.137 119.800 0.065 0.000 2.167 286 Q HA -0.011 4.325 4.340 -0.007 0.000 0.202 286 Q C 2.182 178.247 176.000 0.109 0.000 0.970 286 Q CA 1.423 57.298 55.803 0.120 0.000 0.855 286 Q CB -0.499 28.364 28.738 0.208 0.000 0.911 286 Q HN 0.779 nan 8.270 nan 0.000 0.438 287 M N 0.899 120.492 119.600 -0.011 0.000 2.080 287 M HA -0.213 4.263 4.480 -0.007 0.000 0.260 287 M C 1.803 177.930 176.300 -0.288 0.000 1.068 287 M CA 1.578 56.753 55.300 -0.209 0.000 1.109 287 M CB 0.049 32.305 32.600 -0.573 0.000 1.342 287 M HN -0.018 nan 8.290 nan 0.000 0.405 288 K N 0.440 120.563 120.400 -0.460 0.000 2.001 288 K HA -0.199 4.117 4.320 -0.007 0.000 0.214 288 K C 2.053 178.537 176.600 -0.194 0.000 1.050 288 K CA 1.833 57.909 56.287 -0.351 0.000 0.934 288 K CB -0.860 31.451 32.500 -0.315 0.000 0.718 288 K HN 0.500 nan 8.250 nan 0.000 0.443 289 A N 1.672 124.414 122.820 -0.130 0.000 1.997 289 A HA -0.208 4.107 4.320 -0.007 0.000 0.221 289 A C 2.408 179.942 177.584 -0.083 0.000 1.172 289 A CA 2.142 54.129 52.037 -0.083 0.000 0.645 289 A CB -0.703 18.271 19.000 -0.044 0.000 0.813 289 A HN 0.434 nan 8.150 nan 0.000 0.454 290 A N -0.370 122.409 122.820 -0.068 0.000 1.930 290 A HA -0.012 4.303 4.320 -0.007 0.000 0.217 290 A C 2.087 179.581 177.584 -0.150 0.000 1.175 290 A CA 1.437 53.440 52.037 -0.057 0.000 0.627 290 A CB -0.490 18.526 19.000 0.026 0.000 0.815 290 A HN 0.519 nan 8.150 nan 0.000 0.443 291 I N -1.185 119.255 120.570 -0.218 0.000 2.193 291 I HA -0.190 3.976 4.170 -0.007 0.000 0.240 291 I C 2.607 178.487 176.117 -0.395 0.000 1.084 291 I CA 1.218 62.274 61.300 -0.406 0.000 1.365 291 I CB -0.360 37.445 38.000 -0.325 0.000 1.064 291 I HN 0.264 nan 8.210 nan 0.000 0.410 292 R N 1.425 121.787 120.500 -0.231 0.000 2.226 292 R HA -0.199 4.137 4.340 -0.007 0.000 0.246 292 R C 1.666 177.881 176.300 -0.141 0.000 1.161 292 R CA 1.758 57.761 56.100 -0.163 0.000 0.997 292 R CB -0.157 30.075 30.300 -0.113 0.000 0.870 292 R HN 0.443 nan 8.270 nan 0.000 0.465 293 A N -0.895 121.838 122.820 -0.145 0.000 2.348 293 A HA 0.071 4.386 4.320 -0.007 0.000 0.224 293 A C 1.325 178.844 177.584 -0.107 0.000 1.227 293 A CA -0.078 51.900 52.037 -0.100 0.000 0.885 293 A CB -0.116 18.841 19.000 -0.070 0.000 0.933 293 A HN 0.480 nan 8.150 nan 0.000 0.506 294 N N -1.271 117.311 118.700 -0.197 0.000 2.531 294 N HA 0.051 4.786 4.740 -0.007 0.000 0.223 294 N C 1.220 176.660 175.510 -0.117 0.000 1.023 294 N CA 1.074 54.006 53.050 -0.196 0.000 1.124 294 N CB 0.135 38.443 38.487 -0.298 0.000 1.427 294 N HN 0.417 nan 8.380 nan 0.000 0.558 295 Y N -1.401 118.901 120.300 0.004 0.000 2.471 295 Y HA 0.523 5.069 4.550 -0.007 0.000 0.249 295 Y C 1.076 176.982 175.900 0.010 0.000 1.116 295 Y CA 0.277 58.383 58.100 0.010 0.000 1.240 295 Y CB -0.063 38.405 38.460 0.014 0.000 1.251 295 Y HN 0.217 nan 8.280 nan 0.000 0.527 296 S N 0.711 116.355 115.700 -0.093 0.000 1.341 296 S HA -0.218 4.247 4.470 -0.007 0.000 0.249 296 S C 0.202 174.864 174.600 0.104 0.000 0.629 296 S CA 1.369 59.568 58.200 -0.002 0.000 1.126 296 S CB -2.021 61.189 63.200 0.016 0.000 1.168 296 S HN 1.284 nan 8.310 nan 0.000 0.497 297 S N 2.411 118.293 115.700 0.304 0.000 2.579 297 S HA 0.824 5.290 4.470 -0.007 0.000 0.272 297 S C -3.330 171.425 174.600 0.259 0.000 1.141 297 S CA -0.872 57.492 58.200 0.274 0.000 0.843 297 S CB 2.343 65.655 63.200 0.187 0.000 1.122 297 S HN 0.659 nan 8.310 nan 0.000 0.468 298 P HA 0.551 nan 4.420 nan 0.000 0.282 298 P C -2.947 174.293 177.300 -0.100 0.000 1.259 298 P CA -1.939 61.109 63.100 -0.087 0.000 0.826 298 P CB -0.769 30.885 31.700 -0.077 0.000 1.064 299 P HA 0.148 nan 4.420 nan 0.000 0.276 299 P C 0.425 177.649 177.300 -0.127 0.000 1.230 299 P CA -0.073 62.959 63.100 -0.113 0.000 0.776 299 P CB 0.458 32.091 31.700 -0.111 0.000 0.888 300 A N 3.432 126.202 122.820 -0.084 0.000 1.825 300 A HA -0.233 4.083 4.320 -0.007 0.000 0.214 300 A C 2.019 179.545 177.584 -0.096 0.000 1.206 300 A CA 1.968 53.951 52.037 -0.090 0.000 0.609 300 A CB -1.884 17.090 19.000 -0.045 0.000 0.851 300 A HN 0.672 nan 8.150 nan 0.000 0.445 301 H N -0.584 118.415 119.070 -0.119 0.000 2.352 301 H HA -0.254 4.298 4.556 -0.007 0.000 0.251 301 H C 2.182 177.429 175.328 -0.135 0.000 1.093 301 H CA 2.875 58.860 56.048 -0.106 0.000 1.340 301 H CB -1.003 28.711 29.762 -0.080 0.000 1.675 301 H HN 0.388 nan 8.280 nan 0.000 0.754 302 G N -0.644 107.998 108.800 -0.264 0.000 2.513 302 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.219 302 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.219 302 G C 1.839 176.509 174.900 -0.384 0.000 1.160 302 G CA 1.878 46.788 45.100 -0.317 0.000 0.767 302 G HN 0.739 nan 8.290 nan 0.000 0.571 303 A N 0.652 123.225 122.820 -0.410 0.000 2.066 303 A HA 0.151 4.466 4.320 -0.007 0.000 0.218 303 A C 2.620 179.948 177.584 -0.428 0.000 1.157 303 A CA 1.960 53.649 52.037 -0.580 0.000 0.670 303 A CB -0.290 18.100 19.000 -1.016 0.000 0.804 303 A HN 0.501 nan 8.150 nan 0.000 0.453 304 S N -0.421 115.078 115.700 -0.335 0.000 2.461 304 S HA -0.030 4.435 4.470 -0.007 0.000 0.228 304 S C 1.669 176.121 174.600 -0.247 0.000 1.005 304 S CA 0.923 58.986 58.200 -0.229 0.000 0.942 304 S CB -0.448 62.664 63.200 -0.147 0.000 0.776 304 S HN 0.226 nan 8.310 nan 0.000 0.514 305 V N 2.069 121.778 119.914 -0.342 0.000 2.223 305 V HA -0.165 3.951 4.120 -0.007 0.000 0.244 305 V C 2.532 178.417 176.094 -0.347 0.000 1.045 305 V CA 1.674 63.782 62.300 -0.320 0.000 1.000 305 V CB -0.826 30.782 31.823 -0.358 0.000 0.635 305 V HN 0.394 nan 8.190 nan 0.000 0.445 306 V N 0.396 119.998 119.914 -0.520 0.000 2.277 306 V HA -0.382 3.733 4.120 -0.007 0.000 0.253 306 V C 2.659 178.453 176.094 -0.501 0.000 1.067 306 V CA 2.543 64.365 62.300 -0.797 0.000 1.047 306 V CB -1.256 29.914 31.823 -1.089 0.000 0.649 306 V HN 0.605 nan 8.190 nan 0.000 0.447 307 A N -1.275 121.385 122.820 -0.267 0.000 1.898 307 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 307 A C 2.363 179.838 177.584 -0.181 0.000 1.181 307 A CA 2.333 54.267 52.037 -0.171 0.000 0.620 307 A CB -1.009 17.962 19.000 -0.049 0.000 0.819 307 A HN 0.486 nan 8.150 nan 0.000 0.442 308 T N 0.696 115.133 114.554 -0.196 0.000 2.597 308 T HA -0.206 4.139 4.350 -0.007 0.000 0.267 308 T C 1.789 176.366 174.700 -0.204 0.000 1.053 308 T CA 1.892 63.855 62.100 -0.229 0.000 1.165 308 T CB -0.516 68.210 68.868 -0.237 0.000 0.863 308 T HN 0.410 nan 8.240 nan 0.000 0.427 309 I N 0.793 121.254 120.570 -0.181 0.000 2.058 309 I HA -0.190 3.976 4.170 -0.007 0.000 0.235 309 I C 2.403 178.459 176.117 -0.102 0.000 1.053 309 I CA 1.604 62.835 61.300 -0.115 0.000 1.313 309 I CB -0.787 37.174 38.000 -0.064 0.000 1.039 309 I HN 0.229 nan 8.210 nan 0.000 0.396 310 L N 0.450 121.579 121.223 -0.157 0.000 2.270 310 L HA -0.237 4.098 4.340 -0.007 0.000 0.217 310 L C 2.515 179.338 176.870 -0.078 0.000 1.107 310 L CA 1.077 55.846 54.840 -0.119 0.000 0.772 310 L CB -0.698 41.245 42.059 -0.193 0.000 0.902 310 L HN 0.261 nan 8.230 nan 0.000 0.439 311 S N -1.404 114.237 115.700 -0.098 0.000 2.406 311 S HA -0.055 4.410 4.470 -0.007 0.000 0.224 311 S C 0.986 175.547 174.600 -0.066 0.000 1.030 311 S CA 0.133 58.286 58.200 -0.080 0.000 0.958 311 S CB -0.240 62.904 63.200 -0.094 0.000 0.811 311 S HN 0.456 nan 8.310 nan 0.000 0.489 312 N N 1.358 120.012 118.700 -0.078 0.000 2.422 312 N HA 0.041 4.777 4.740 -0.007 0.000 0.264 312 N C -0.647 174.848 175.510 -0.025 0.000 1.063 312 N CA -0.061 52.951 53.050 -0.064 0.000 0.959 312 N CB 1.081 39.509 38.487 -0.098 0.000 1.087 312 N HN -0.001 nan 8.380 nan 0.000 0.483 313 D N 3.295 123.686 120.400 -0.016 0.000 2.104 313 D HA -0.154 4.481 4.640 -0.007 0.000 0.194 313 D C 1.828 178.132 176.300 0.006 0.000 0.994 313 D CA 1.660 55.660 54.000 -0.000 0.000 0.830 313 D CB -0.031 40.767 40.800 -0.003 0.000 0.959 313 D HN 0.660 nan 8.370 nan 0.000 0.452 314 A N 0.643 123.462 122.820 -0.002 0.000 1.851 314 A HA -0.150 4.165 4.320 -0.007 0.000 0.216 314 A C 2.241 179.832 177.584 0.012 0.000 1.195 314 A CA 1.103 53.140 52.037 0.001 0.000 0.622 314 A CB -1.040 17.958 19.000 -0.003 0.000 0.831 314 A HN 0.208 nan 8.150 nan 0.000 0.444 315 L N -1.187 120.042 121.223 0.010 0.000 2.079 315 L HA -0.226 4.109 4.340 -0.007 0.000 0.210 315 L C 2.863 179.785 176.870 0.087 0.000 1.081 315 L CA 1.846 56.703 54.840 0.029 0.000 0.752 315 L CB -0.401 41.652 42.059 -0.009 0.000 0.896 315 L HN 0.499 nan 8.230 nan 0.000 0.433 316 R N -0.050 120.503 120.500 0.090 0.000 2.070 316 R HA -0.196 4.139 4.340 -0.007 0.000 0.232 316 R C 2.386 178.774 176.300 0.145 0.000 1.138 316 R CA 1.563 57.774 56.100 0.185 0.000 0.936 316 R CB -0.371 30.014 30.300 0.141 0.000 0.839 316 R HN 0.334 nan 8.270 nan 0.000 0.429 317 A N 1.327 124.179 122.820 0.053 0.000 1.915 317 A HA -0.236 4.080 4.320 -0.007 0.000 0.220 317 A C 2.179 179.744 177.584 -0.032 0.000 1.198 317 A CA 2.043 54.077 52.037 -0.005 0.000 0.647 317 A CB -0.779 18.215 19.000 -0.010 0.000 0.825 317 A HN 0.435 nan 8.150 nan 0.000 0.456 318 I N -2.584 117.987 120.570 0.003 0.000 2.163 318 I HA -0.251 3.914 4.170 -0.007 0.000 0.240 318 I C 2.489 178.585 176.117 -0.034 0.000 1.081 318 I CA 1.801 63.094 61.300 -0.011 0.000 1.353 318 I CB -0.652 37.359 38.000 0.019 0.000 1.054 318 I HN 0.765 nan 8.210 nan 0.000 0.407 319 W N 2.753 123.968 121.300 -0.141 0.000 2.335 319 W HA -0.206 4.453 4.660 -0.002 0.000 0.311 319 W C 2.334 178.692 176.519 -0.268 0.000 1.213 319 W CA 1.583 58.788 57.345 -0.232 0.000 1.274 319 W CB -0.401 28.875 29.460 -0.306 0.000 1.148 319 W HN 0.069 nan 8.180 nan 0.000 0.498 320 E N -0.153 119.630 120.200 -0.694 0.000 2.097 320 E HA -0.354 3.991 4.350 -0.007 0.000 0.196 320 E C 1.991 178.193 176.600 -0.663 0.000 1.000 320 E CA 1.866 57.705 56.400 -0.935 0.000 0.804 320 E CB -0.428 28.968 29.700 -0.507 0.000 0.740 320 E HN 0.355 nan 8.360 nan 0.000 0.454 321 Q N 1.045 120.600 119.800 -0.408 0.000 2.230 321 Q HA -0.135 4.200 4.340 -0.007 0.000 0.202 321 Q C 1.668 177.485 176.000 -0.305 0.000 0.963 321 Q CA 1.210 56.836 55.803 -0.294 0.000 0.866 321 Q CB 0.153 28.784 28.738 -0.178 0.000 0.931 321 Q HN 0.264 nan 8.270 nan 0.000 0.452 322 E N -0.071 119.927 120.200 -0.338 0.000 2.077 322 E HA -0.183 4.162 4.350 -0.007 0.000 0.193 322 E C 1.814 178.179 176.600 -0.391 0.000 0.989 322 E CA 0.956 57.191 56.400 -0.276 0.000 0.800 322 E CB -0.249 29.335 29.700 -0.194 0.000 0.746 322 E HN 0.292 nan 8.360 nan 0.000 0.452 323 L N 1.512 122.356 121.223 -0.632 0.000 1.955 323 L HA -0.178 4.157 4.340 -0.007 0.000 0.213 323 L C 2.718 179.233 176.870 -0.592 0.000 1.072 323 L CA 2.595 56.993 54.840 -0.735 0.000 0.755 323 L CB -1.404 40.027 42.059 -1.046 0.000 0.888 323 L HN 0.169 nan 8.230 nan 0.000 0.432 324 T N -2.053 112.202 114.554 -0.499 0.000 2.822 324 T HA -0.209 4.136 4.350 -0.007 0.000 0.270 324 T C 1.612 176.154 174.700 -0.264 0.000 1.064 324 T CA 1.838 63.726 62.100 -0.353 0.000 1.131 324 T CB -0.409 68.291 68.868 -0.281 0.000 0.858 324 T HN 0.413 nan 8.240 nan 0.000 0.483 325 D N 0.429 120.675 120.400 -0.257 0.000 2.103 325 D HA 0.050 4.685 4.640 -0.007 0.000 0.199 325 D C 2.247 178.464 176.300 -0.138 0.000 0.978 325 D CA 1.143 55.048 54.000 -0.158 0.000 0.829 325 D CB -0.327 40.398 40.800 -0.125 0.000 0.981 325 D HN 0.455 nan 8.370 nan 0.000 0.464 326 M N 0.014 119.443 119.600 -0.285 0.000 2.080 326 M HA -0.165 4.311 4.480 -0.007 0.000 0.260 326 M C 2.339 178.489 176.300 -0.251 0.000 1.068 326 M CA 1.223 56.242 55.300 -0.468 0.000 1.109 326 M CB -0.308 31.713 32.600 -0.965 0.000 1.342 326 M HN -0.040 nan 8.290 nan 0.000 0.405 327 R N 0.664 120.974 120.500 -0.318 0.000 2.083 327 R HA -0.196 4.139 4.340 -0.007 0.000 0.237 327 R C 2.042 178.315 176.300 -0.045 0.000 1.137 327 R CA 1.876 57.873 56.100 -0.171 0.000 0.951 327 R CB -0.188 29.949 30.300 -0.271 0.000 0.851 327 R HN 0.466 nan 8.270 nan 0.000 0.434 328 Q N -0.353 119.408 119.800 -0.066 0.000 2.170 328 Q HA -0.161 4.174 4.340 -0.007 0.000 0.203 328 Q C 2.164 178.180 176.000 0.027 0.000 0.976 328 Q CA 1.449 57.239 55.803 -0.022 0.000 0.858 328 Q CB -0.089 28.624 28.738 -0.041 0.000 0.907 328 Q HN 0.305 nan 8.270 nan 0.000 0.433 329 R N 0.534 121.074 120.500 0.066 0.000 2.189 329 R HA -0.054 4.282 4.340 -0.007 0.000 0.218 329 R C 1.765 178.137 176.300 0.120 0.000 1.074 329 R CA 0.588 56.751 56.100 0.106 0.000 0.991 329 R CB 0.076 30.486 30.300 0.184 0.000 0.883 329 R HN 0.254 nan 8.270 nan 0.000 0.457 330 I N 0.438 121.092 120.570 0.141 0.000 2.277 330 I HA -0.210 3.956 4.170 -0.007 0.000 0.243 330 I C 2.146 178.311 176.117 0.079 0.000 1.094 330 I CA 0.902 62.281 61.300 0.131 0.000 1.393 330 I CB -0.389 37.714 38.000 0.170 0.000 1.078 330 I HN 0.132 nan 8.210 nan 0.000 0.417 331 Q N 0.843 120.682 119.800 0.066 0.000 2.217 331 Q HA -0.287 4.049 4.340 -0.007 0.000 0.209 331 Q C 2.236 178.264 176.000 0.046 0.000 0.988 331 Q CA 1.813 57.647 55.803 0.051 0.000 0.878 331 Q CB -0.452 28.307 28.738 0.036 0.000 0.909 331 Q HN 0.497 nan 8.270 nan 0.000 0.424 332 R N 0.171 120.697 120.500 0.043 0.000 2.062 332 R HA -0.051 4.284 4.340 -0.007 0.000 0.226 332 R C 2.088 178.412 176.300 0.039 0.000 1.125 332 R CA 1.027 57.148 56.100 0.036 0.000 0.966 332 R CB 0.010 30.328 30.300 0.031 0.000 0.861 332 R HN 0.109 nan 8.270 nan 0.000 0.433 333 M N 1.503 121.128 119.600 0.041 0.000 2.374 333 M HA -0.103 4.372 4.480 -0.007 0.000 0.264 333 M C 2.148 178.488 176.300 0.067 0.000 1.067 333 M CA 1.526 56.846 55.300 0.033 0.000 1.103 333 M CB -0.602 31.999 32.600 0.001 0.000 1.402 333 M HN 0.308 nan 8.290 nan 0.000 0.444 334 R N -0.155 120.390 120.500 0.075 0.000 2.062 334 R HA -0.073 4.263 4.340 -0.007 0.000 0.229 334 R C 1.928 178.291 176.300 0.105 0.000 1.128 334 R CA 0.913 57.083 56.100 0.117 0.000 0.960 334 R CB -0.714 29.652 30.300 0.110 0.000 0.855 334 R HN 0.332 nan 8.270 nan 0.000 0.432 335 Q N 1.087 120.921 119.800 0.057 0.000 2.030 335 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 335 Q C 2.298 178.310 176.000 0.021 0.000 0.986 335 Q CA 1.582 57.401 55.803 0.026 0.000 0.843 335 Q CB -0.463 28.287 28.738 0.019 0.000 0.904 335 Q HN 0.301 nan 8.270 nan 0.000 0.420 336 L N 0.709 121.956 121.223 0.039 0.000 2.081 336 L HA -0.203 4.132 4.340 -0.007 0.000 0.212 336 L C 2.203 179.108 176.870 0.058 0.000 1.080 336 L CA 1.668 56.531 54.840 0.037 0.000 0.754 336 L CB -0.731 41.350 42.059 0.038 0.000 0.893 336 L HN 0.142 nan 8.230 nan 0.000 0.433 337 F N -0.633 119.269 119.950 -0.079 0.000 2.102 337 F HA -0.159 4.363 4.527 -0.009 0.000 0.298 337 F C 2.437 178.145 175.800 -0.153 0.000 1.105 337 F CA 1.976 59.905 58.000 -0.119 0.000 1.239 337 F CB -0.990 37.936 39.000 -0.122 0.000 0.991 337 F HN 0.037 nan 8.300 nan 0.000 0.474 338 V N 0.797 120.496 119.914 -0.359 0.000 2.237 338 V HA -0.295 3.821 4.120 -0.007 0.000 0.245 338 V C 2.030 177.960 176.094 -0.273 0.000 1.046 338 V CA 2.661 64.694 62.300 -0.445 0.000 1.007 338 V CB -1.104 30.563 31.823 -0.261 0.000 0.638 338 V HN 0.553 nan 8.190 nan 0.000 0.445 339 N N 0.010 118.624 118.700 -0.143 0.000 2.073 339 N HA -0.246 4.489 4.740 -0.007 0.000 0.199 339 N C 1.819 177.271 175.510 -0.096 0.000 1.023 339 N CA 2.388 55.386 53.050 -0.088 0.000 0.880 339 N CB -0.434 38.024 38.487 -0.047 0.000 1.052 339 N HN 0.633 nan 8.380 nan 0.000 0.449 340 T N 1.437 115.929 114.554 -0.103 0.000 2.867 340 T HA -0.040 4.305 4.350 -0.007 0.000 0.268 340 T C 2.025 176.642 174.700 -0.138 0.000 1.057 340 T CA 0.543 62.589 62.100 -0.090 0.000 1.136 340 T CB -0.180 68.658 68.868 -0.051 0.000 0.874 340 T HN 0.158 nan 8.240 nan 0.000 0.466 341 L N 0.702 121.772 121.223 -0.256 0.000 1.989 341 L HA -0.159 4.176 4.340 -0.007 0.000 0.211 341 L C 3.128 179.901 176.870 -0.161 0.000 1.071 341 L CA 1.392 56.044 54.840 -0.313 0.000 0.749 341 L CB -0.499 41.177 42.059 -0.639 0.000 0.890 341 L HN 0.208 nan 8.230 nan 0.000 0.431 342 Q N 0.167 119.890 119.800 -0.129 0.000 2.045 342 Q HA -0.301 4.035 4.340 -0.007 0.000 0.206 342 Q C 1.986 177.960 176.000 -0.044 0.000 0.991 342 Q CA 2.404 58.173 55.803 -0.056 0.000 0.851 342 Q CB -0.210 28.497 28.738 -0.050 0.000 0.911 342 Q HN 0.649 nan 8.270 nan 0.000 0.418 343 E N -0.421 119.747 120.200 -0.054 0.000 2.478 343 E HA -0.108 4.237 4.350 -0.007 0.000 0.198 343 E C 1.214 177.792 176.600 -0.038 0.000 1.046 343 E CA 0.635 57.012 56.400 -0.038 0.000 0.870 343 E CB 0.157 29.835 29.700 -0.036 0.000 0.818 343 E HN 0.081 nan 8.360 nan 0.000 0.527 344 K N -0.196 120.173 120.400 -0.052 0.000 2.358 344 K HA 0.131 4.447 4.320 -0.007 0.000 0.200 344 K C 0.306 176.885 176.600 -0.034 0.000 1.030 344 K CA 0.555 56.814 56.287 -0.047 0.000 1.097 344 K CB 1.271 33.734 32.500 -0.062 0.000 0.862 344 K HN 0.261 nan 8.250 nan 0.000 0.534 345 G N 1.650 110.436 108.800 -0.023 0.000 2.427 345 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.193 345 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.193 345 G C -0.291 174.615 174.900 0.011 0.000 1.086 345 G CA -0.094 45.003 45.100 -0.004 0.000 0.818 345 G HN 0.296 nan 8.290 nan 0.000 0.490 346 A N 0.269 123.104 122.820 0.024 0.000 2.274 346 A HA 0.729 5.045 4.320 -0.007 0.000 0.309 346 A C 1.242 178.896 177.584 0.116 0.000 1.226 346 A CA 0.068 52.158 52.037 0.089 0.000 0.853 346 A CB 0.488 19.554 19.000 0.111 0.000 1.146 346 A HN 0.260 nan 8.150 nan 0.000 0.518 347 N N 1.621 120.391 118.700 0.116 0.000 2.006 347 N HA -0.123 4.613 4.740 -0.007 0.000 0.196 347 N C 0.582 176.126 175.510 0.058 0.000 1.070 347 N CA 1.272 54.366 53.050 0.073 0.000 0.859 347 N CB -0.534 37.988 38.487 0.058 0.000 1.060 347 N HN 0.776 nan 8.380 nan 0.000 0.424 348 R N 0.943 121.457 120.500 0.024 0.000 2.811 348 R HA 0.054 4.390 4.340 -0.007 0.000 0.265 348 R C -0.089 176.165 176.300 -0.077 0.000 1.026 348 R CA -0.030 55.992 56.100 -0.131 0.000 1.142 348 R CB 0.001 30.061 30.300 -0.399 0.000 1.027 348 R HN 0.295 nan 8.270 nan 0.000 0.465 349 D N 0.490 120.836 120.400 -0.090 0.000 2.347 349 D HA 0.076 4.711 4.640 -0.007 0.000 0.235 349 D C -0.519 175.776 176.300 -0.009 0.000 1.149 349 D CA -0.263 53.745 54.000 0.013 0.000 0.850 349 D CB 0.329 41.156 40.800 0.044 0.000 1.061 349 D HN 0.415 nan 8.370 nan 0.000 0.487 350 F N 1.579 121.497 119.950 -0.053 0.000 2.765 350 F HA 0.049 4.571 4.527 -0.008 0.000 0.302 350 F C 2.323 177.761 175.800 -0.604 0.000 1.111 350 F CA -0.141 57.650 58.000 -0.348 0.000 1.359 350 F CB 0.120 38.864 39.000 -0.426 0.000 1.097 350 F HN 0.362 nan 8.300 nan 0.000 0.577 351 S N 0.487 116.130 115.700 -0.095 0.000 2.488 351 S HA -0.278 4.188 4.470 -0.007 0.000 0.246 351 S C 1.680 176.219 174.600 -0.102 0.000 0.992 351 S CA 1.170 59.318 58.200 -0.087 0.000 0.963 351 S CB -1.344 61.860 63.200 0.006 0.000 0.754 351 S HN 0.600 nan 8.310 nan 0.000 0.519 352 F N 0.285 120.210 119.950 -0.042 0.000 2.604 352 F HA 0.345 4.868 4.527 -0.007 0.000 0.298 352 F C 1.488 177.312 175.800 0.040 0.000 1.131 352 F CA -0.476 57.497 58.000 -0.045 0.000 1.457 352 F CB -0.811 38.025 39.000 -0.273 0.000 1.095 352 F HN 0.095 nan 8.300 nan 0.000 0.574 353 I N 1.442 121.617 120.570 -0.659 0.000 2.493 353 I HA -0.206 3.959 4.170 -0.007 0.000 0.254 353 I C 1.956 178.056 176.117 -0.029 0.000 1.160 353 I CA 0.772 61.905 61.300 -0.279 0.000 1.445 353 I CB -0.292 37.563 38.000 -0.241 0.000 1.086 353 I HN 0.185 nan 8.210 nan 0.000 0.433 354 I N 0.181 120.732 120.570 -0.031 0.000 3.646 354 I HA -0.088 4.077 4.170 -0.007 0.000 0.301 354 I C 1.842 178.004 176.117 0.074 0.000 1.276 354 I CA 0.773 62.092 61.300 0.032 0.000 1.254 354 I CB -1.023 36.989 38.000 0.020 0.000 1.020 354 I HN 0.304 nan 8.210 nan 0.000 0.473 355 K N 1.857 122.323 120.400 0.110 0.000 2.358 355 K HA 0.170 4.485 4.320 -0.007 0.000 0.200 355 K C 0.196 176.899 176.600 0.172 0.000 1.030 355 K CA -0.103 56.271 56.287 0.145 0.000 1.097 355 K CB 0.566 33.171 32.500 0.176 0.000 0.862 355 K HN 0.367 nan 8.250 nan 0.000 0.534 356 Q N 2.019 121.924 119.800 0.174 0.000 2.256 356 Q HA 0.171 4.507 4.340 -0.007 0.000 0.257 356 Q C -0.867 175.225 176.000 0.153 0.000 0.936 356 Q CA -0.907 55.012 55.803 0.192 0.000 0.903 356 Q CB 1.420 30.293 28.738 0.225 0.000 1.263 356 Q HN 0.227 nan 8.270 nan 0.000 0.440 357 N N 0.483 119.276 118.700 0.155 0.000 2.485 357 N HA 0.697 5.433 4.740 -0.007 0.000 0.280 357 N C 0.317 175.878 175.510 0.086 0.000 1.205 357 N CA 0.092 53.218 53.050 0.125 0.000 0.959 357 N CB 0.915 39.484 38.487 0.135 0.000 1.206 357 N HN 0.792 nan 8.380 nan 0.000 0.545 358 G N -0.911 107.920 108.800 0.052 0.000 2.725 358 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.220 358 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.220 358 G C 0.398 175.208 174.900 -0.150 0.000 1.357 358 G CA 0.013 45.063 45.100 -0.083 0.000 0.866 358 G HN 0.605 nan 8.290 nan 0.000 0.548 359 M N -0.216 119.128 119.600 -0.427 0.000 2.539 359 M HA 0.149 4.625 4.480 -0.007 0.000 0.261 359 M C 0.783 176.718 176.300 -0.607 0.000 1.069 359 M CA 1.326 56.299 55.300 -0.545 0.000 1.081 359 M CB -0.323 31.777 32.600 -0.833 0.000 1.412 359 M HN 0.328 nan 8.290 nan 0.000 0.482 360 F N -0.908 119.003 119.950 -0.064 0.000 2.656 360 F HA 0.535 5.058 4.527 -0.006 0.000 0.394 360 F C 0.477 176.308 175.800 0.052 0.000 1.168 360 F CA -1.112 56.885 58.000 -0.005 0.000 1.135 360 F CB 0.870 39.874 39.000 0.007 0.000 1.480 360 F HN -0.195 nan 8.300 nan 0.000 0.500 361 S N 0.040 115.973 115.700 0.387 0.000 2.584 361 S HA 0.326 4.792 4.470 -0.007 0.000 0.282 361 S C -1.604 173.256 174.600 0.433 0.000 1.138 361 S CA -0.628 57.776 58.200 0.339 0.000 0.987 361 S CB 0.162 63.510 63.200 0.247 0.000 1.137 361 S HN 0.458 nan 8.310 nan 0.000 0.457 362 F N 5.408 125.508 119.950 0.250 0.000 2.652 362 F HA 0.285 4.807 4.527 -0.008 0.000 0.352 362 F C 1.987 178.018 175.800 0.385 0.000 1.259 362 F CA -0.394 57.749 58.000 0.239 0.000 1.249 362 F CB -0.232 38.849 39.000 0.135 0.000 1.628 362 F HN 0.902 nan 8.300 nan 0.000 0.654 363 S N 2.536 118.440 115.700 0.340 0.000 2.393 363 S HA -0.190 4.276 4.470 -0.007 0.000 0.235 363 S C 1.931 176.772 174.600 0.401 0.000 1.061 363 S CA 1.703 60.132 58.200 0.381 0.000 1.129 363 S CB -0.928 62.456 63.200 0.306 0.000 1.011 363 S HN 1.409 nan 8.310 nan 0.000 0.436 364 G N 0.164 109.040 108.800 0.126 0.000 2.184 364 G HA2 -0.136 3.819 3.960 -0.007 0.000 0.206 364 G HA3 -0.136 3.819 3.960 -0.007 0.000 0.206 364 G C -0.097 174.845 174.900 0.070 0.000 0.995 364 G CA 0.025 45.175 45.100 0.083 0.000 0.651 364 G HN 0.614 nan 8.290 nan 0.000 0.511 365 L N 2.386 123.661 121.223 0.088 0.000 2.371 365 L HA 0.511 4.846 4.340 -0.007 0.000 0.272 365 L C 1.655 178.541 176.870 0.026 0.000 1.124 365 L CA -0.081 54.809 54.840 0.084 0.000 0.816 365 L CB 1.042 43.165 42.059 0.107 0.000 1.129 365 L HN 0.396 nan 8.230 nan 0.000 0.448 366 T N -0.834 113.739 114.554 0.032 0.000 2.726 366 T HA 0.122 4.467 4.350 -0.007 0.000 0.294 366 T C 1.001 175.715 174.700 0.024 0.000 1.013 366 T CA -0.597 61.514 62.100 0.019 0.000 0.996 366 T CB 1.094 69.975 68.868 0.023 0.000 1.016 366 T HN 0.475 nan 8.240 nan 0.000 0.529 367 K N 0.621 121.034 120.400 0.021 0.000 2.057 367 K HA -0.105 4.211 4.320 -0.007 0.000 0.207 367 K C 2.397 179.011 176.600 0.023 0.000 1.049 367 K CA 1.540 57.841 56.287 0.023 0.000 0.931 367 K CB -0.127 32.386 32.500 0.023 0.000 0.714 367 K HN 0.793 nan 8.250 nan 0.000 0.440 368 E N 0.792 121.006 120.200 0.024 0.000 2.418 368 E HA -0.202 4.143 4.350 -0.007 0.000 0.197 368 E C 1.506 178.129 176.600 0.038 0.000 1.026 368 E CA 1.138 57.553 56.400 0.025 0.000 0.862 368 E CB -0.200 29.512 29.700 0.020 0.000 0.799 368 E HN 0.423 nan 8.360 nan 0.000 0.518 369 Q N 0.549 120.377 119.800 0.046 0.000 2.008 369 Q HA 0.010 4.346 4.340 -0.007 0.000 0.196 369 Q C 2.371 178.413 176.000 0.069 0.000 0.973 369 Q CA 1.270 57.114 55.803 0.068 0.000 0.826 369 Q CB 0.084 28.868 28.738 0.076 0.000 0.894 369 Q HN 0.138 nan 8.270 nan 0.000 0.439 370 V N 1.296 121.240 119.914 0.050 0.000 2.453 370 V HA -0.265 3.850 4.120 -0.007 0.000 0.252 370 V C 2.084 178.181 176.094 0.005 0.000 1.068 370 V CA 1.478 63.798 62.300 0.033 0.000 1.070 370 V CB -0.377 31.462 31.823 0.027 0.000 0.664 370 V HN 0.374 nan 8.190 nan 0.000 0.461 371 L N -0.526 120.702 121.223 0.008 0.000 2.179 371 L HA -0.069 4.267 4.340 -0.007 0.000 0.208 371 L C 2.604 179.467 176.870 -0.012 0.000 1.096 371 L CA 1.324 56.156 54.840 -0.013 0.000 0.779 371 L CB -0.105 41.952 42.059 -0.003 0.000 0.922 371 L HN 0.270 nan 8.230 nan 0.000 0.443 372 R N -0.961 119.555 120.500 0.027 0.000 2.140 372 R HA -0.077 4.259 4.340 -0.007 0.000 0.213 372 R C 2.019 178.385 176.300 0.109 0.000 1.059 372 R CA 0.585 56.708 56.100 0.038 0.000 1.000 372 R CB -0.116 30.223 30.300 0.065 0.000 0.910 372 R HN 0.137 nan 8.270 nan 0.000 0.455 373 L N 1.536 122.867 121.223 0.181 0.000 2.127 373 L HA -0.124 4.211 4.340 -0.007 0.000 0.211 373 L C 2.379 179.387 176.870 0.230 0.000 1.089 373 L CA 1.905 56.935 54.840 0.317 0.000 0.757 373 L CB -0.805 41.339 42.059 0.140 0.000 0.899 373 L HN 0.319 nan 8.230 nan 0.000 0.434 374 R N -1.063 119.443 120.500 0.010 0.000 2.064 374 R HA -0.052 4.283 4.340 -0.007 0.000 0.221 374 R C 2.171 178.414 176.300 -0.095 0.000 1.136 374 R CA 0.766 56.775 56.100 -0.151 0.000 0.980 374 R CB -0.366 29.700 30.300 -0.389 0.000 0.876 374 R HN 0.153 nan 8.270 nan 0.000 0.437 375 E N 0.499 120.643 120.200 -0.094 0.000 2.150 375 E HA -0.217 4.129 4.350 -0.007 0.000 0.193 375 E C 1.299 177.817 176.600 -0.136 0.000 0.985 375 E CA 1.352 57.701 56.400 -0.086 0.000 0.814 375 E CB 0.282 29.936 29.700 -0.076 0.000 0.752 375 E HN 0.471 nan 8.360 nan 0.000 0.466 376 E N -1.855 118.197 120.200 -0.246 0.000 2.364 376 E HA -0.006 4.340 4.350 -0.007 0.000 0.196 376 E C 0.635 176.748 176.600 -0.812 0.000 0.990 376 E CA 0.348 56.403 56.400 -0.576 0.000 0.886 376 E CB 0.254 29.468 29.700 -0.810 0.000 0.866 376 E HN 0.123 nan 8.360 nan 0.000 0.493 377 F N -2.040 117.925 119.950 0.025 0.000 2.925 377 F HA 0.382 4.905 4.527 -0.007 0.000 0.355 377 F C 1.207 177.054 175.800 0.078 0.000 1.073 377 F CA 0.112 58.138 58.000 0.042 0.000 1.127 377 F CB 1.458 40.480 39.000 0.036 0.000 1.123 377 F HN 0.055 nan 8.300 nan 0.000 0.551 378 G N 1.419 110.364 108.800 0.241 0.000 2.136 378 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.242 378 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.242 378 G C 0.004 175.169 174.900 0.441 0.000 0.989 378 G CA 0.116 45.408 45.100 0.319 0.000 0.682 378 G HN 0.176 nan 8.290 nan 0.000 0.522 379 V N -0.154 119.936 119.914 0.293 0.000 2.834 379 V HA 0.575 4.691 4.120 -0.007 0.000 0.301 379 V C 0.077 176.287 176.094 0.193 0.000 1.066 379 V CA -0.205 62.252 62.300 0.262 0.000 1.052 379 V CB 1.299 33.206 31.823 0.139 0.000 1.021 379 V HN 0.230 nan 8.190 nan 0.000 0.480 380 Y N 2.119 122.438 120.300 0.032 0.000 2.594 380 Y HA 0.669 5.214 4.550 -0.008 0.000 0.338 380 Y C 0.270 176.157 175.900 -0.021 0.000 1.019 380 Y CA -0.366 57.740 58.100 0.009 0.000 1.306 380 Y CB 1.432 39.850 38.460 -0.069 0.000 1.094 380 Y HN 0.704 nan 8.280 nan 0.000 0.534 381 A N 1.815 124.667 122.820 0.054 0.000 2.356 381 A HA 0.796 5.112 4.320 -0.007 0.000 0.323 381 A C -0.651 176.974 177.584 0.069 0.000 1.119 381 A CA -0.754 51.323 52.037 0.067 0.000 0.790 381 A CB 0.854 19.887 19.000 0.056 0.000 1.273 381 A HN 0.352 nan 8.150 nan 0.000 0.452 382 V N 1.523 121.491 119.914 0.090 0.000 2.872 382 V HA 0.157 4.273 4.120 -0.007 0.000 0.307 382 V C 1.852 177.992 176.094 0.077 0.000 1.072 382 V CA 0.917 63.270 62.300 0.088 0.000 1.148 382 V CB 0.876 32.754 31.823 0.091 0.000 0.954 382 V HN 1.200 nan 8.190 nan 0.000 0.490 383 A N 3.183 126.043 122.820 0.067 0.000 2.070 383 A HA -0.121 4.195 4.320 -0.007 0.000 0.220 383 A C 2.185 179.810 177.584 0.068 0.000 1.159 383 A CA 1.749 53.820 52.037 0.056 0.000 0.656 383 A CB -0.608 18.418 19.000 0.044 0.000 0.800 383 A HN 1.035 nan 8.150 nan 0.000 0.453 384 S N -1.434 114.332 115.700 0.111 0.000 2.500 384 S HA 0.262 4.728 4.470 -0.007 0.000 0.239 384 S C 1.455 176.078 174.600 0.039 0.000 0.989 384 S CA 0.948 59.239 58.200 0.152 0.000 0.951 384 S CB -0.555 62.854 63.200 0.348 0.000 0.759 384 S HN 1.892 nan 8.310 nan 0.000 0.523 385 G N 1.345 110.179 108.800 0.056 0.000 2.130 385 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 385 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 385 G C -0.039 174.923 174.900 0.102 0.000 0.999 385 G CA -0.127 44.985 45.100 0.019 0.000 0.686 385 G HN 0.641 nan 8.290 nan 0.000 0.515 386 R N 0.125 120.745 120.500 0.200 0.000 2.298 386 R HA 0.543 4.879 4.340 -0.007 0.000 0.310 386 R C -0.424 175.992 176.300 0.192 0.000 1.068 386 R CA -0.218 56.034 56.100 0.254 0.000 0.957 386 R CB 0.794 31.164 30.300 0.116 0.000 1.003 386 R HN 0.079 nan 8.270 nan 0.000 0.454 387 V N 4.366 124.420 119.914 0.232 0.000 2.604 387 V HA 0.169 4.285 4.120 -0.007 0.000 0.305 387 V C -0.435 175.789 176.094 0.217 0.000 1.043 387 V CA -1.004 61.386 62.300 0.149 0.000 0.888 387 V CB 1.942 33.780 31.823 0.025 0.000 0.995 387 V HN 0.727 nan 8.190 nan 0.000 0.429 388 N N 3.384 122.156 118.700 0.120 0.000 2.469 388 N HA 0.212 4.947 4.740 -0.007 0.000 0.239 388 N C 0.670 176.099 175.510 -0.134 0.000 1.053 388 N CA 0.058 53.120 53.050 0.019 0.000 0.937 388 N CB 1.535 40.019 38.487 -0.005 0.000 1.163 388 N HN 0.389 nan 8.380 nan 0.000 0.509 389 V N 3.527 123.360 119.914 -0.136 0.000 2.295 389 V HA -0.246 3.870 4.120 -0.007 0.000 0.246 389 V C 2.182 178.197 176.094 -0.132 0.000 1.049 389 V CA 2.246 64.451 62.300 -0.158 0.000 1.024 389 V CB -0.910 30.863 31.823 -0.085 0.000 0.648 389 V HN 0.801 nan 8.190 nan 0.000 0.447 390 A N 0.090 122.866 122.820 -0.073 0.000 2.255 390 A HA -0.134 4.181 4.320 -0.007 0.000 0.218 390 A C 2.019 179.542 177.584 -0.101 0.000 1.175 390 A CA 1.696 53.742 52.037 0.015 0.000 0.682 390 A CB -0.788 18.314 19.000 0.171 0.000 0.784 390 A HN 0.626 nan 8.150 nan 0.000 0.482 391 G N -1.864 106.786 108.800 -0.249 0.000 3.126 391 G HA2 0.405 4.360 3.960 -0.007 0.000 0.224 391 G HA3 0.405 4.360 3.960 -0.007 0.000 0.224 391 G C 0.404 175.020 174.900 -0.473 0.000 1.142 391 G CA -0.402 44.345 45.100 -0.588 0.000 0.759 391 G HN 0.417 nan 8.290 nan 0.000 0.550 392 M N 1.913 121.335 119.600 -0.297 0.000 2.264 392 M HA 0.435 4.911 4.480 -0.007 0.000 0.352 392 M C -0.060 176.144 176.300 -0.160 0.000 1.173 392 M CA -0.157 55.004 55.300 -0.232 0.000 1.075 392 M CB 1.810 34.273 32.600 -0.227 0.000 1.621 392 M HN 0.113 nan 8.290 nan 0.000 0.457 393 T N -0.703 113.774 114.554 -0.128 0.000 2.900 393 T HA 0.460 4.805 4.350 -0.007 0.000 0.303 393 T C -2.601 172.069 174.700 -0.051 0.000 1.142 393 T CA -1.682 60.370 62.100 -0.080 0.000 1.007 393 T CB 1.969 70.790 68.868 -0.079 0.000 1.156 393 T HN 0.271 nan 8.240 nan 0.000 0.490 394 P HA -0.047 nan 4.420 nan 0.000 0.218 394 P C 0.808 178.097 177.300 -0.018 0.000 1.146 394 P CA 1.034 64.123 63.100 -0.018 0.000 0.813 394 P CB 0.051 31.745 31.700 -0.010 0.000 0.778 395 D N -1.178 119.209 120.400 -0.023 0.000 2.323 395 D HA -0.062 4.574 4.640 -0.007 0.000 0.209 395 D C 1.272 177.560 176.300 -0.020 0.000 0.973 395 D CA 0.818 54.808 54.000 -0.017 0.000 0.874 395 D CB -0.259 40.534 40.800 -0.011 0.000 0.930 395 D HN 0.389 nan 8.370 nan 0.000 0.521 396 N N -0.093 118.586 118.700 -0.035 0.000 2.348 396 N HA -0.033 4.703 4.740 -0.007 0.000 0.183 396 N C 1.577 177.066 175.510 -0.036 0.000 1.094 396 N CA -0.013 53.014 53.050 -0.038 0.000 0.885 396 N CB -0.367 38.085 38.487 -0.058 0.000 1.065 396 N HN -0.147 nan 8.380 nan 0.000 0.472 397 M N 1.761 121.341 119.600 -0.032 0.000 2.894 397 M HA -0.235 4.240 4.480 -0.007 0.000 0.268 397 M C 1.993 178.290 176.300 -0.005 0.000 1.054 397 M CA 2.248 57.542 55.300 -0.010 0.000 1.062 397 M CB -1.104 31.499 32.600 0.005 0.000 1.242 397 M HN 0.328 nan 8.290 nan 0.000 0.508 398 A N 0.169 122.982 122.820 -0.011 0.000 1.863 398 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 398 A C -0.165 177.403 177.584 -0.028 0.000 1.233 398 A CA 2.770 54.796 52.037 -0.018 0.000 0.655 398 A CB -2.668 16.323 19.000 -0.015 0.000 0.839 398 A HN 0.545 nan 8.150 nan 0.000 0.454 399 P HA -0.202 nan 4.420 nan 0.000 0.216 399 P C 1.844 179.113 177.300 -0.052 0.000 1.154 399 P CA 1.485 64.569 63.100 -0.026 0.000 0.865 399 P CB -0.264 31.435 31.700 -0.001 0.000 0.789 400 L N -0.094 121.105 121.223 -0.040 0.000 1.943 400 L HA -0.199 4.137 4.340 -0.007 0.000 0.215 400 L C 2.099 178.935 176.870 -0.058 0.000 1.074 400 L CA 2.202 57.013 54.840 -0.048 0.000 0.759 400 L CB -1.036 40.995 42.059 -0.048 0.000 0.888 400 L HN -0.017 nan 8.230 nan 0.000 0.433 401 C N 0.326 119.617 119.300 -0.016 0.000 2.413 401 C HA -0.114 4.342 4.460 -0.007 0.000 0.292 401 C C 2.359 177.288 174.990 -0.101 0.000 1.435 401 C CA 0.671 59.667 59.018 -0.037 0.000 1.791 401 C CB -1.517 26.200 27.740 -0.040 0.000 1.784 401 C HN 0.594 nan 8.230 nan 0.000 0.548 402 E N 0.978 121.106 120.200 -0.120 0.000 2.102 402 E HA 0.013 4.358 4.350 -0.007 0.000 0.190 402 E C 2.476 178.904 176.600 -0.287 0.000 0.971 402 E CA 0.888 57.197 56.400 -0.152 0.000 0.821 402 E CB -0.246 29.391 29.700 -0.106 0.000 0.777 402 E HN 0.622 nan 8.360 nan 0.000 0.460 403 A N 1.939 124.498 122.820 -0.435 0.000 1.865 403 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 403 A C 2.228 179.474 177.584 -0.565 0.000 1.191 403 A CA 1.249 52.723 52.037 -0.938 0.000 0.623 403 A CB -0.812 17.548 19.000 -1.067 0.000 0.826 403 A HN 0.120 nan 8.150 nan 0.000 0.444 404 I N -0.235 120.176 120.570 -0.266 0.000 2.087 404 I HA -0.230 3.936 4.170 -0.007 0.000 0.240 404 I C 1.388 177.455 176.117 -0.083 0.000 1.054 404 I CA 0.781 62.015 61.300 -0.110 0.000 1.311 404 I CB -0.749 37.219 38.000 -0.053 0.000 1.024 404 I HN 0.127 nan 8.210 nan 0.000 0.402 408 V N 0.734 120.684 119.914 0.060 0.000 3.041 408 V HA 0.316 4.432 4.120 -0.007 0.000 0.260 408 V C 1.186 177.335 176.094 0.092 0.000 1.105 408 V CA 0.882 63.254 62.300 0.120 0.000 1.125 408 V CB -1.684 30.242 31.823 0.172 0.000 0.730 408 V HN 0.792 nan 8.190 nan 0.000 0.479 409 L N 0.000 121.271 121.223 0.081 0.000 2.949 409 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 409 L CA 0.000 54.895 54.840 0.093 0.000 0.813 409 L CB 0.000 42.143 42.059 0.140 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502