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 1ant_1_I DATA FIRST_RESID 13 DATA SEQUENCE RDIPMNPMcI YRSPEKKXXX XXXXXXXXXX ATNRRVWELS KANSRFATTF DATA SEQUENCE YQHLADSKND NDNIFLSPLS ISTAFAMTKL GAcNDTLQQL MEVFKFDTIS DATA SEQUENCE EKTSDQIHFF FAKLNCRLYR KANKSSKLVS ANRLFGDKSL TFNETYQDIS DATA SEQUENCE ELVYGAKLQP LDFKENAEQS RAAINKWVSN KTEGRITDVI PSEAINELTV DATA SEQUENCE LVLVNTIYFK GLWKSKFSPE NTRKELFYKA DGEScSASMM YQEGKFRYRR DATA SEQUENCE VAEGTQVLEL PFKGDDITMV LILPKPEKSL AKVEKELTPE VLQEWLDELE DATA SEQUENCE EMMLVVHMPR FRIEDGFSLK EQLQDMGLVD LFSPEKSKLP GIVAEGRDDL DATA SEQUENCE YVSDAFHKAF LEVNEXXXXX AASTAVVIAG RSLNPNRVTF KANRPFLVFI DATA SEQUENCE REVPLNTIIF MGRVANPcVK 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.305 176.300 0.009 0.000 0.893 13 R CA 0.000 56.187 56.100 0.145 0.000 0.921 13 R CB 0.000 30.334 30.300 0.057 0.000 0.687 14 D N 2.105 122.301 120.400 -0.339 0.000 2.419 14 D HA 0.017 4.747 4.640 0.149 0.000 0.281 14 D C 0.572 176.782 176.300 -0.150 0.000 1.398 14 D CA 0.588 54.306 54.000 -0.469 0.000 1.047 14 D CB 0.206 40.693 40.800 -0.521 0.000 1.115 14 D HN 0.361 nan 8.370 nan 0.000 0.540 15 I N 2.131 122.679 120.570 -0.036 0.000 4.197 15 I HA 0.070 4.329 4.170 0.149 0.000 0.307 15 I C -1.668 174.470 176.117 0.034 0.000 1.236 15 I CA -0.566 60.742 61.300 0.012 0.000 1.321 15 I CB -0.073 37.951 38.000 0.041 0.000 1.309 15 I HN 0.173 nan 8.210 nan 0.000 0.450 16 P HA -0.005 nan 4.420 nan 0.000 0.254 16 P C -0.576 176.754 177.300 0.049 0.000 1.186 16 P CA 0.478 63.623 63.100 0.076 0.000 0.868 16 P CB -0.050 31.733 31.700 0.138 0.000 0.856 17 M N 2.628 122.246 119.600 0.030 0.000 2.198 17 M HA 0.227 4.797 4.480 0.149 0.000 0.315 17 M C 0.789 177.102 176.300 0.023 0.000 1.134 17 M CA 0.738 56.051 55.300 0.021 0.000 1.171 17 M CB 0.050 32.660 32.600 0.016 0.000 1.413 17 M HN 0.276 nan 8.290 nan 0.000 0.467 18 N N -0.164 118.549 118.700 0.022 0.000 2.484 18 N HA 0.485 5.314 4.740 0.149 0.000 0.269 18 N C -2.356 173.165 175.510 0.017 0.000 1.237 18 N CA -0.929 52.135 53.050 0.023 0.000 0.838 18 N CB 2.300 40.813 38.487 0.044 0.000 1.593 18 N HN 0.535 nan 8.380 nan 0.000 0.485 19 P HA 0.208 nan 4.420 nan 0.000 0.298 19 P C 0.191 177.499 177.300 0.012 0.000 1.367 19 P CA 0.135 63.240 63.100 0.009 0.000 0.821 19 P CB 0.836 32.537 31.700 0.003 0.000 2.025 20 M N -1.015 118.591 119.600 0.010 0.000 2.576 20 M HA 0.178 4.748 4.480 0.149 0.000 0.322 20 M C 0.691 177.003 176.300 0.020 0.000 1.184 20 M CA -0.112 55.196 55.300 0.013 0.000 0.967 20 M CB -0.218 32.387 32.600 0.008 0.000 1.372 20 M HN 0.060 nan 8.290 nan 0.000 0.509 21 c N 0.248 118.863 118.600 0.025 0.000 2.538 21 c HA 0.233 4.892 4.570 0.149 0.000 0.281 21 c C 1.269 175.400 174.090 0.069 0.000 1.320 21 c CA -0.444 55.906 56.329 0.035 0.000 1.714 21 c CB -0.425 42.097 42.510 0.020 0.000 2.095 21 c HN 0.552 nan 8.230 nan 0.000 0.497 22 I N 1.912 122.526 120.570 0.074 0.000 3.321 22 I HA -0.255 4.004 4.170 0.149 0.000 0.308 22 I C 0.023 176.221 176.117 0.135 0.000 1.069 22 I CA 0.612 61.969 61.300 0.095 0.000 2.066 22 I CB -0.360 37.673 38.000 0.055 0.000 1.064 22 I HN 0.441 nan 8.210 nan 0.000 0.402 23 Y N 8.272 128.586 120.300 0.023 0.000 2.352 23 Y HA 0.620 5.260 4.550 0.149 0.000 0.326 23 Y C 0.101 176.014 175.900 0.021 0.000 1.166 23 Y CA -1.406 56.705 58.100 0.020 0.000 1.182 23 Y CB 0.805 39.279 38.460 0.022 0.000 1.216 23 Y HN 0.484 nan 8.280 nan 0.000 0.474 24 R N 2.632 122.733 120.500 -0.665 0.000 2.202 24 R HA 0.402 4.832 4.340 0.149 0.000 0.334 24 R C -0.642 175.057 176.300 -1.003 0.000 1.036 24 R CA -0.815 54.913 56.100 -0.621 0.000 0.878 24 R CB 0.342 30.443 30.300 -0.332 0.000 1.067 24 R HN 0.528 nan 8.270 nan 0.000 0.457 25 S N 4.793 120.171 115.700 -0.538 0.000 2.548 25 S HA 0.284 4.844 4.470 0.149 0.000 0.277 25 S C -2.058 172.442 174.600 -0.168 0.000 1.315 25 S CA -0.923 57.101 58.200 -0.292 0.000 1.050 25 S CB 0.548 63.733 63.200 -0.024 0.000 0.918 25 S HN 0.464 nan 8.310 nan 0.000 0.497 26 P HA 0.063 nan 4.420 nan 0.000 0.268 26 P C -0.406 176.890 177.300 -0.008 0.000 1.205 26 P CA -0.261 62.819 63.100 -0.033 0.000 0.771 26 P CB 0.157 31.866 31.700 0.015 0.000 0.858 27 E N 2.368 122.563 120.200 -0.008 0.000 2.053 27 E HA 0.060 4.500 4.350 0.149 0.000 0.297 27 E C 0.279 176.890 176.600 0.018 0.000 1.173 27 E CA -0.147 56.257 56.400 0.006 0.000 1.219 27 E CB -0.062 29.639 29.700 0.002 0.000 1.103 27 E HN 0.214 nan 8.360 nan 0.000 0.476 28 K N 0.987 121.403 120.400 0.028 0.000 2.906 28 K HA 0.153 4.563 4.320 0.149 0.000 0.253 28 K C -0.978 175.647 176.600 0.042 0.000 2.741 28 K CA 0.632 56.938 56.287 0.032 0.000 1.527 28 K CB 0.229 32.745 32.500 0.026 0.000 2.983 28 K HN 0.159 nan 8.250 nan 0.000 0.405 44 T N 0.002 114.271 114.554 -0.474 0.000 2.949 44 T HA 0.510 4.949 4.350 0.149 0.000 0.287 44 T C 0.126 174.693 174.700 -0.221 0.000 1.034 44 T CA -0.734 61.181 62.100 -0.308 0.000 1.018 44 T CB 1.188 69.861 68.868 -0.326 0.000 1.135 44 T HN 0.461 nan 8.240 nan 0.000 0.532 45 N N 1.269 119.892 118.700 -0.128 0.000 2.602 45 N HA 0.277 5.107 4.740 0.149 0.000 0.238 45 N C -0.618 174.844 175.510 -0.079 0.000 1.084 45 N CA -0.331 52.679 53.050 -0.066 0.000 0.952 45 N CB 0.021 38.484 38.487 -0.040 0.000 1.244 45 N HN 0.432 nan 8.380 nan 0.000 0.512 46 R N 2.160 122.621 120.500 -0.064 0.000 2.673 46 R HA 0.360 4.790 4.340 0.149 0.000 0.281 46 R C 0.850 177.065 176.300 -0.141 0.000 0.991 46 R CA -0.690 55.353 56.100 -0.094 0.000 0.896 46 R CB 0.873 31.127 30.300 -0.077 0.000 1.201 46 R HN 0.421 nan 8.270 nan 0.000 0.457 47 R N 1.427 121.707 120.500 -0.367 0.000 2.103 47 R HA -0.126 4.304 4.340 0.149 0.000 0.234 47 R C 1.802 177.857 176.300 -0.409 0.000 1.132 47 R CA 1.661 57.286 56.100 -0.792 0.000 0.925 47 R CB -1.140 28.308 30.300 -1.418 0.000 0.842 47 R HN 0.459 nan 8.270 nan 0.000 0.430 48 V N 0.626 120.375 119.914 -0.276 0.000 2.439 48 V HA -0.266 3.944 4.120 0.149 0.000 0.253 48 V C 2.214 178.296 176.094 -0.020 0.000 1.074 48 V CA 1.741 63.956 62.300 -0.142 0.000 1.076 48 V CB -0.664 31.101 31.823 -0.097 0.000 0.664 48 V HN 0.445 nan 8.190 nan 0.000 0.461 49 W N 0.726 121.934 121.300 -0.152 0.000 2.407 49 W HA -0.086 4.664 4.660 0.149 0.000 0.305 49 W C 2.446 178.930 176.519 -0.058 0.000 1.196 49 W CA 1.628 58.918 57.345 -0.091 0.000 1.311 49 W CB 0.044 29.456 29.460 -0.080 0.000 1.135 49 W HN 0.344 nan 8.180 nan 0.000 0.514 50 E N 0.322 120.586 120.200 0.107 0.000 2.051 50 E HA -0.273 4.167 4.350 0.149 0.000 0.192 50 E C 2.043 178.673 176.600 0.051 0.000 0.991 50 E CA 1.430 57.877 56.400 0.079 0.000 0.799 50 E CB -0.577 29.187 29.700 0.108 0.000 0.748 50 E HN 0.098 nan 8.360 nan 0.000 0.449 51 L N 1.389 122.635 121.223 0.038 0.000 1.990 51 L HA -0.232 4.197 4.340 0.149 0.000 0.213 51 L C 2.530 179.377 176.870 -0.038 0.000 1.072 51 L CA 2.407 57.255 54.840 0.013 0.000 0.755 51 L CB -0.879 41.109 42.059 -0.118 0.000 0.889 51 L HN 0.109 nan 8.230 nan 0.000 0.432 52 S N -1.790 113.832 115.700 -0.130 0.000 2.399 52 S HA -0.201 4.359 4.470 0.149 0.000 0.231 52 S C 2.102 176.605 174.600 -0.162 0.000 1.022 52 S CA 0.808 58.907 58.200 -0.169 0.000 0.983 52 S CB -0.508 62.516 63.200 -0.293 0.000 0.803 52 S HN 0.314 nan 8.310 nan 0.000 0.480 53 K N 1.968 122.253 120.400 -0.192 0.000 2.057 53 K HA 0.145 4.555 4.320 0.149 0.000 0.207 53 K C 2.398 178.986 176.600 -0.019 0.000 1.049 53 K CA 1.470 57.669 56.287 -0.147 0.000 0.931 53 K CB -1.163 31.265 32.500 -0.121 0.000 0.714 53 K HN 0.502 nan 8.250 nan 0.000 0.440 54 A N 1.734 124.589 122.820 0.059 0.000 1.832 54 A HA -0.172 4.237 4.320 0.149 0.000 0.214 54 A C 1.904 179.597 177.584 0.182 0.000 1.200 54 A CA 1.622 53.745 52.037 0.142 0.000 0.610 54 A CB -0.696 18.454 19.000 0.249 0.000 0.842 54 A HN 0.303 nan 8.150 nan 0.000 0.444 55 N N 0.607 119.445 118.700 0.230 0.000 2.133 55 N HA -0.154 4.676 4.740 0.149 0.000 0.193 55 N C 1.936 177.561 175.510 0.192 0.000 1.012 55 N CA 1.761 54.983 53.050 0.286 0.000 0.871 55 N CB -0.509 38.115 38.487 0.228 0.000 1.011 55 N HN 0.486 nan 8.380 nan 0.000 0.435 56 S N 0.246 115.996 115.700 0.083 0.000 2.355 56 S HA -0.017 4.543 4.470 0.149 0.000 0.222 56 S C 1.887 176.524 174.600 0.063 0.000 1.031 56 S CA 0.529 58.752 58.200 0.040 0.000 0.993 56 S CB -0.009 63.171 63.200 -0.033 0.000 0.859 56 S HN 0.328 nan 8.310 nan 0.000 0.453 57 R N -0.212 120.332 120.500 0.074 0.000 2.105 57 R HA -0.129 4.300 4.340 0.149 0.000 0.239 57 R C 2.090 178.469 176.300 0.131 0.000 1.135 57 R CA 1.460 57.607 56.100 0.079 0.000 0.967 57 R CB -0.355 29.983 30.300 0.064 0.000 0.861 57 R HN 0.433 nan 8.270 nan 0.000 0.442 58 F N 0.938 120.897 119.950 0.015 0.000 2.009 58 F HA -0.128 4.490 4.527 0.150 0.000 0.293 58 F C 2.158 177.997 175.800 0.065 0.000 1.156 58 F CA 1.250 59.252 58.000 0.002 0.000 1.168 58 F CB -1.219 37.793 39.000 0.021 0.000 0.981 58 F HN 0.020 nan 8.300 nan 0.000 0.475 59 A N 0.382 123.009 122.820 -0.322 0.000 1.906 59 A HA -0.377 4.032 4.320 0.149 0.000 0.222 59 A C 2.190 179.721 177.584 -0.088 0.000 1.282 59 A CA 3.647 55.478 52.037 -0.343 0.000 0.675 59 A CB -1.787 17.147 19.000 -0.110 0.000 0.838 59 A HN 0.614 nan 8.150 nan 0.000 0.469 60 T N -0.841 113.722 114.554 0.015 0.000 2.759 60 T HA -0.119 4.321 4.350 0.149 0.000 0.269 60 T C 1.877 176.642 174.700 0.109 0.000 1.042 60 T CA 1.932 64.091 62.100 0.098 0.000 1.140 60 T CB -0.678 68.243 68.868 0.087 0.000 0.864 60 T HN 0.624 nan 8.240 nan 0.000 0.455 61 T N 1.581 116.151 114.554 0.027 0.000 2.809 61 T HA 0.089 4.529 4.350 0.149 0.000 0.260 61 T C 1.531 176.134 174.700 -0.162 0.000 1.039 61 T CA 0.512 62.593 62.100 -0.032 0.000 1.141 61 T CB -0.597 68.238 68.868 -0.054 0.000 0.869 61 T HN 0.355 nan 8.240 nan 0.000 0.437 62 F N 0.992 120.721 119.950 -0.368 0.000 2.236 62 F HA -0.194 4.422 4.527 0.149 0.000 0.302 62 F C 2.036 177.723 175.800 -0.189 0.000 1.073 62 F CA 1.020 58.778 58.000 -0.403 0.000 1.336 62 F CB -0.305 38.261 39.000 -0.724 0.000 1.040 62 F HN 0.202 nan 8.300 nan 0.000 0.507 63 Y N 0.744 121.033 120.300 -0.019 0.000 2.243 63 Y HA -0.106 4.534 4.550 0.149 0.000 0.293 63 Y C 2.472 178.360 175.900 -0.020 0.000 1.124 63 Y CA 1.697 59.799 58.100 0.004 0.000 1.159 63 Y CB -0.702 37.771 38.460 0.021 0.000 1.008 63 Y HN 0.083 nan 8.280 nan 0.000 0.527 64 Q N -0.781 119.079 119.800 0.100 0.000 2.297 64 Q HA -0.229 4.200 4.340 0.149 0.000 0.208 64 Q C 1.791 177.801 176.000 0.018 0.000 0.981 64 Q CA 1.779 57.629 55.803 0.078 0.000 0.876 64 Q CB -0.193 28.650 28.738 0.175 0.000 0.921 64 Q HN 0.729 nan 8.270 nan 0.000 0.446 65 H N -0.753 118.166 119.070 -0.252 0.000 2.287 65 H HA -0.072 4.574 4.556 0.149 0.000 0.309 65 H C 2.132 177.257 175.328 -0.339 0.000 1.059 65 H CA 0.588 56.468 56.048 -0.280 0.000 1.357 65 H CB 0.044 29.613 29.762 -0.323 0.000 1.409 65 H HN 0.118 nan 8.280 nan 0.000 0.515 66 L N 1.401 122.430 121.223 -0.323 0.000 1.991 66 L HA -0.312 4.117 4.340 0.149 0.000 0.221 66 L C 2.653 179.354 176.870 -0.282 0.000 1.079 66 L CA 1.997 56.644 54.840 -0.322 0.000 0.778 66 L CB -0.800 41.052 42.059 -0.344 0.000 0.893 66 L HN 0.299 nan 8.230 nan 0.000 0.437 67 A N -0.602 121.946 122.820 -0.453 0.000 1.863 67 A HA -0.421 3.989 4.320 0.149 0.000 0.218 67 A C 2.098 179.561 177.584 -0.202 0.000 1.233 67 A CA 2.544 54.337 52.037 -0.407 0.000 0.655 67 A CB -1.524 17.145 19.000 -0.552 0.000 0.839 67 A HN 0.659 nan 8.150 nan 0.000 0.454 68 D N -0.870 119.429 120.400 -0.169 0.000 2.280 68 D HA -0.163 4.567 4.640 0.149 0.000 0.206 68 D C 1.948 178.182 176.300 -0.110 0.000 0.988 68 D CA 1.838 55.767 54.000 -0.119 0.000 0.886 68 D CB -0.065 40.657 40.800 -0.131 0.000 0.914 68 D HN 0.453 nan 8.370 nan 0.000 0.473 69 S N -1.591 114.036 115.700 -0.122 0.000 2.470 69 S HA 0.011 4.570 4.470 0.149 0.000 0.225 69 S C 0.921 175.482 174.600 -0.064 0.000 1.006 69 S CA -0.087 58.057 58.200 -0.093 0.000 0.934 69 S CB 0.002 63.144 63.200 -0.097 0.000 0.778 69 S HN 0.121 nan 8.310 nan 0.000 0.517 70 K N 1.583 121.942 120.400 -0.068 0.000 2.109 70 K HA 0.269 4.678 4.320 0.149 0.000 0.243 70 K C -0.127 176.455 176.600 -0.030 0.000 1.006 70 K CA -0.774 55.488 56.287 -0.041 0.000 0.917 70 K CB 0.531 33.006 32.500 -0.041 0.000 1.081 70 K HN 0.226 nan 8.250 nan 0.000 0.468 71 N N 1.347 120.038 118.700 -0.015 0.000 2.497 71 N HA -0.048 4.782 4.740 0.149 0.000 0.271 71 N C -0.237 175.269 175.510 -0.006 0.000 1.142 71 N CA -0.019 53.026 53.050 -0.009 0.000 0.965 71 N CB 1.033 39.520 38.487 -0.001 0.000 1.077 71 N HN 0.492 nan 8.380 nan 0.000 0.462 72 D N 1.823 122.220 120.400 -0.004 0.000 2.190 72 D HA -0.141 4.588 4.640 0.149 0.000 0.200 72 D C 0.373 176.679 176.300 0.010 0.000 0.992 72 D CA 1.283 55.284 54.000 0.002 0.000 0.854 72 D CB 0.080 40.881 40.800 0.002 0.000 0.936 72 D HN 0.553 nan 8.370 nan 0.000 0.462 73 N N 1.084 119.791 118.700 0.012 0.000 2.346 73 N HA -0.009 4.820 4.740 0.149 0.000 0.225 73 N C -0.715 174.806 175.510 0.019 0.000 1.144 73 N CA 0.149 53.213 53.050 0.023 0.000 0.837 73 N CB 0.491 38.993 38.487 0.025 0.000 1.069 73 N HN 0.099 nan 8.380 nan 0.000 0.487 74 D N 0.354 120.760 120.400 0.011 0.000 2.408 74 D HA 0.231 4.960 4.640 0.149 0.000 0.243 74 D C -0.318 175.984 176.300 0.004 0.000 1.075 74 D CA -0.487 53.518 54.000 0.008 0.000 0.832 74 D CB 0.763 41.569 40.800 0.010 0.000 1.162 74 D HN -0.081 nan 8.370 nan 0.000 0.515 75 N N 2.084 120.778 118.700 -0.010 0.000 2.441 75 N HA 0.225 5.054 4.740 0.149 0.000 0.251 75 N C -0.296 175.239 175.510 0.041 0.000 1.242 75 N CA 0.450 53.486 53.050 -0.022 0.000 0.898 75 N CB 0.786 39.240 38.487 -0.056 0.000 1.100 75 N HN 0.426 nan 8.380 nan 0.000 0.443 76 I N 1.339 121.963 120.570 0.091 0.000 2.569 76 I HA 0.392 4.652 4.170 0.149 0.000 0.290 76 I C -1.273 175.013 176.117 0.283 0.000 1.088 76 I CA -0.682 60.722 61.300 0.173 0.000 1.047 76 I CB 1.707 39.816 38.000 0.183 0.000 1.237 76 I HN 0.258 nan 8.210 nan 0.000 0.421 77 F N 7.986 128.005 119.950 0.116 0.000 2.630 77 F HA 0.722 5.340 4.527 0.153 0.000 0.325 77 F C -1.576 174.355 175.800 0.218 0.000 1.184 77 F CA -0.643 57.432 58.000 0.124 0.000 1.011 77 F CB 1.526 40.544 39.000 0.029 0.000 1.268 77 F HN 0.315 nan 8.300 nan 0.000 0.480 78 L N 2.073 123.019 121.223 -0.462 0.000 2.671 78 L HA 0.775 5.205 4.340 0.149 0.000 0.259 78 L C -1.473 175.425 176.870 0.045 0.000 1.021 78 L CA -0.887 53.995 54.840 0.070 0.000 0.871 78 L CB 1.960 44.320 42.059 0.501 0.000 1.472 78 L HN 0.397 nan 8.230 nan 0.000 0.410 79 S N 0.320 116.242 115.700 0.370 0.000 2.532 79 S HA 0.592 5.151 4.470 0.149 0.000 0.318 79 S C -2.044 172.488 174.600 -0.114 0.000 1.083 79 S CA -1.316 56.896 58.200 0.020 0.000 1.131 79 S CB 0.996 64.188 63.200 -0.014 0.000 0.973 79 S HN 0.630 nan 8.310 nan 0.000 0.468 80 P HA -0.071 nan 4.420 nan 0.000 0.216 80 P C 1.711 178.991 177.300 -0.034 0.000 1.153 80 P CA 0.317 63.312 63.100 -0.174 0.000 0.844 80 P CB 0.076 31.664 31.700 -0.187 0.000 0.787 81 L N -0.790 120.418 121.223 -0.026 0.000 2.263 81 L HA -0.174 4.255 4.340 0.149 0.000 0.216 81 L C 2.080 179.001 176.870 0.085 0.000 1.111 81 L CA 1.829 56.707 54.840 0.064 0.000 0.773 81 L CB -0.819 41.241 42.059 0.001 0.000 0.906 81 L HN 0.049 nan 8.230 nan 0.000 0.439 82 S N -0.129 115.570 115.700 -0.001 0.000 2.336 82 S HA -0.092 4.468 4.470 0.149 0.000 0.216 82 S C 1.901 176.493 174.600 -0.013 0.000 1.032 82 S CA 0.900 59.111 58.200 0.020 0.000 0.973 82 S CB -0.034 63.190 63.200 0.041 0.000 0.888 82 S HN 0.401 nan 8.310 nan 0.000 0.455 83 I N 0.897 121.409 120.570 -0.096 0.000 2.068 83 I HA -0.226 4.034 4.170 0.149 0.000 0.238 83 I C 2.702 178.876 176.117 0.096 0.000 1.046 83 I CA 1.551 62.869 61.300 0.031 0.000 1.306 83 I CB -0.672 37.323 38.000 -0.008 0.000 1.023 83 I HN 0.285 nan 8.210 nan 0.000 0.399 84 S N -0.329 115.480 115.700 0.182 0.000 2.392 84 S HA -0.230 4.329 4.470 0.149 0.000 0.232 84 S C 2.020 176.679 174.600 0.098 0.000 1.041 84 S CA 2.244 60.539 58.200 0.158 0.000 1.026 84 S CB -0.326 63.176 63.200 0.504 0.000 0.845 84 S HN 0.478 nan 8.310 nan 0.000 0.465 85 T N 1.545 116.145 114.554 0.077 0.000 2.732 85 T HA 0.074 4.514 4.350 0.149 0.000 0.261 85 T C 2.061 176.635 174.700 -0.211 0.000 1.040 85 T CA 1.175 63.213 62.100 -0.102 0.000 1.145 85 T CB -0.620 68.287 68.868 0.065 0.000 0.866 85 T HN 0.478 nan 8.240 nan 0.000 0.427 86 A N 1.197 123.912 122.820 -0.174 0.000 1.851 86 A HA -0.076 4.333 4.320 0.149 0.000 0.216 86 A C 1.978 179.301 177.584 -0.435 0.000 1.195 86 A CA 1.676 53.528 52.037 -0.308 0.000 0.622 86 A CB -1.254 17.552 19.000 -0.324 0.000 0.831 86 A HN 0.473 nan 8.150 nan 0.000 0.444 87 F N 0.171 119.893 119.950 -0.379 0.000 2.202 87 F HA -0.119 4.497 4.527 0.149 0.000 0.301 87 F C 2.633 178.231 175.800 -0.336 0.000 1.082 87 F CA 1.055 58.789 58.000 -0.442 0.000 1.313 87 F CB -0.297 38.173 39.000 -0.885 0.000 1.024 87 F HN 0.255 nan 8.300 nan 0.000 0.495 88 A N -0.721 122.001 122.820 -0.164 0.000 2.209 88 A HA -0.078 4.331 4.320 0.149 0.000 0.212 88 A C 2.117 179.559 177.584 -0.237 0.000 1.158 88 A CA 1.022 53.003 52.037 -0.093 0.000 0.742 88 A CB -0.644 18.208 19.000 -0.246 0.000 0.790 88 A HN 0.487 nan 8.150 nan 0.000 0.472 89 M N -1.449 117.874 119.600 -0.463 0.000 2.429 89 M HA -0.029 4.541 4.480 0.149 0.000 0.265 89 M C 1.867 178.041 176.300 -0.210 0.000 1.120 89 M CA 1.807 56.700 55.300 -0.679 0.000 1.173 89 M CB -0.217 31.863 32.600 -0.867 0.000 1.343 89 M HN 0.277 nan 8.290 nan 0.000 0.464 90 T N 1.546 116.008 114.554 -0.152 0.000 2.635 90 T HA -0.219 4.221 4.350 0.149 0.000 0.267 90 T C 1.751 176.463 174.700 0.021 0.000 1.040 90 T CA 1.814 63.916 62.100 0.004 0.000 1.156 90 T CB -0.454 68.354 68.868 -0.100 0.000 0.863 90 T HN 0.393 nan 8.240 nan 0.000 0.430 91 K N 0.629 121.039 120.400 0.018 0.000 2.293 91 K HA -0.139 4.271 4.320 0.149 0.000 0.204 91 K C 1.999 178.636 176.600 0.061 0.000 1.045 91 K CA 0.860 57.182 56.287 0.058 0.000 0.933 91 K CB -0.389 32.191 32.500 0.133 0.000 0.736 91 K HN 0.224 nan 8.250 nan 0.000 0.463 92 L N -0.115 121.139 121.223 0.052 0.000 2.549 92 L HA -0.029 4.400 4.340 0.149 0.000 0.229 92 L C 1.426 178.193 176.870 -0.172 0.000 1.158 92 L CA 1.545 56.358 54.840 -0.045 0.000 0.842 92 L CB -0.117 41.901 42.059 -0.068 0.000 0.952 92 L HN 0.227 nan 8.230 nan 0.000 0.452 93 G N -2.131 106.439 108.800 -0.383 0.000 3.829 93 G HA2 0.510 4.560 3.960 0.149 0.000 0.279 93 G HA3 0.510 4.560 3.960 0.149 0.000 0.279 93 G C 0.251 174.960 174.900 -0.318 0.000 1.008 93 G CA 0.385 45.121 45.100 -0.606 0.000 0.840 93 G HN 0.449 nan 8.290 nan 0.000 0.474 94 A N -0.792 121.925 122.820 -0.172 0.000 2.248 94 A HA 0.862 5.271 4.320 0.149 0.000 0.316 94 A C -0.513 177.029 177.584 -0.070 0.000 1.101 94 A CA -0.552 51.422 52.037 -0.106 0.000 0.875 94 A CB 1.406 20.366 19.000 -0.068 0.000 1.207 94 A HN 0.643 nan 8.150 nan 0.000 0.504 95 c N -1.221 117.346 118.600 -0.055 0.000 3.314 95 c HA 0.555 5.215 4.570 0.149 0.000 0.344 95 c C 0.679 174.749 174.090 -0.033 0.000 1.461 95 c CA -0.047 56.262 56.329 -0.033 0.000 1.249 95 c CB 0.064 42.553 42.510 -0.035 0.000 1.632 95 c HN 1.265 nan 8.230 nan 0.000 0.452 96 N N 0.819 119.509 118.700 -0.016 0.000 1.165 96 N HA -0.271 4.558 4.740 0.149 0.000 0.104 96 N C 0.202 175.686 175.510 -0.043 0.000 0.736 96 N CA 1.831 54.870 53.050 -0.017 0.000 0.825 96 N CB -0.485 37.992 38.487 -0.017 0.000 1.022 96 N HN 0.886 nan 8.380 nan 0.000 0.678 97 D N -0.683 119.689 120.400 -0.047 0.000 2.239 97 D HA -0.121 4.609 4.640 0.149 0.000 0.202 97 D C 1.612 177.855 176.300 -0.094 0.000 0.993 97 D CA 1.869 55.826 54.000 -0.071 0.000 0.874 97 D CB -0.340 40.426 40.800 -0.056 0.000 0.922 97 D HN 0.404 nan 8.370 nan 0.000 0.464 98 T N 0.077 114.582 114.554 -0.081 0.000 2.737 98 T HA -0.146 4.294 4.350 0.149 0.000 0.265 98 T C 1.938 176.579 174.700 -0.099 0.000 1.038 98 T CA 0.727 62.773 62.100 -0.090 0.000 1.144 98 T CB -0.399 68.424 68.868 -0.075 0.000 0.866 98 T HN 0.115 nan 8.240 nan 0.000 0.434 99 L N 1.025 122.196 121.223 -0.086 0.000 2.042 99 L HA -0.129 4.301 4.340 0.149 0.000 0.210 99 L C 2.646 179.410 176.870 -0.176 0.000 1.076 99 L CA 1.888 56.682 54.840 -0.076 0.000 0.749 99 L CB -0.620 41.420 42.059 -0.032 0.000 0.893 99 L HN 0.257 nan 8.230 nan 0.000 0.432 100 Q N -0.942 118.680 119.800 -0.296 0.000 2.002 100 Q HA -0.285 4.144 4.340 0.149 0.000 0.204 100 Q C 2.293 178.071 176.000 -0.370 0.000 0.988 100 Q CA 2.252 57.711 55.803 -0.574 0.000 0.843 100 Q CB -0.266 28.175 28.738 -0.494 0.000 0.908 100 Q HN 0.636 nan 8.270 nan 0.000 0.420 101 Q N -0.016 119.639 119.800 -0.241 0.000 2.096 101 Q HA -0.228 4.201 4.340 0.149 0.000 0.208 101 Q C 2.264 178.147 176.000 -0.195 0.000 0.993 101 Q CA 1.808 57.492 55.803 -0.198 0.000 0.862 101 Q CB -0.212 28.430 28.738 -0.160 0.000 0.915 101 Q HN 0.454 nan 8.270 nan 0.000 0.416 102 L N -0.337 120.810 121.223 -0.126 0.000 1.961 102 L HA -0.226 4.203 4.340 0.149 0.000 0.210 102 L C 2.574 179.416 176.870 -0.046 0.000 1.072 102 L CA 1.156 55.987 54.840 -0.015 0.000 0.749 102 L CB -0.343 41.775 42.059 0.099 0.000 0.889 102 L HN 0.308 nan 8.230 nan 0.000 0.432 103 M N -0.631 118.954 119.600 -0.026 0.000 2.260 103 M HA -0.259 4.311 4.480 0.149 0.000 0.261 103 M C 2.073 178.305 176.300 -0.114 0.000 1.066 103 M CA 1.732 57.039 55.300 0.012 0.000 1.082 103 M CB -0.099 32.559 32.600 0.096 0.000 1.388 103 M HN 0.203 nan 8.290 nan 0.000 0.419 104 E N -1.316 118.772 120.200 -0.186 0.000 2.158 104 E HA -0.116 4.324 4.350 0.149 0.000 0.191 104 E C 1.929 178.368 176.600 -0.268 0.000 0.982 104 E CA 1.110 57.403 56.400 -0.179 0.000 0.823 104 E CB 0.169 29.763 29.700 -0.177 0.000 0.766 104 E HN 0.364 nan 8.360 nan 0.000 0.468 105 V N 0.477 120.144 119.914 -0.412 0.000 2.302 105 V HA -0.151 4.058 4.120 0.149 0.000 0.243 105 V C 1.225 176.781 176.094 -0.898 0.000 1.036 105 V CA 1.236 63.152 62.300 -0.640 0.000 1.020 105 V CB -0.309 30.993 31.823 -0.869 0.000 0.657 105 V HN 0.150 nan 8.190 nan 0.000 0.453 106 F N 1.351 120.823 119.950 -0.797 0.000 2.811 106 F HA 0.267 4.883 4.527 0.149 0.000 0.292 106 F C 1.277 176.428 175.800 -1.082 0.000 1.240 106 F CA -0.617 56.651 58.000 -1.220 0.000 1.422 106 F CB -0.921 37.208 39.000 -1.453 0.000 1.045 106 F HN 0.033 nan 8.300 nan 0.000 0.512 107 K N -1.492 118.641 120.400 -0.444 0.000 2.853 107 K HA -0.289 4.121 4.320 0.149 0.000 0.265 107 K C 1.059 177.652 176.600 -0.011 0.000 1.010 107 K CA 0.907 57.093 56.287 -0.168 0.000 0.791 107 K CB -2.173 30.317 32.500 -0.016 0.000 1.220 107 K HN 0.338 nan 8.250 nan 0.000 0.451 108 F N 1.709 121.716 119.950 0.096 0.000 2.346 108 F HA -0.167 4.450 4.527 0.149 0.000 0.301 108 F C 2.035 177.894 175.800 0.099 0.000 1.070 108 F CA 1.484 59.545 58.000 0.101 0.000 1.407 108 F CB -0.710 38.348 39.000 0.096 0.000 1.072 108 F HN 0.253 nan 8.300 nan 0.000 0.543 109 D N -1.497 119.046 120.400 0.239 0.000 2.355 109 D HA -0.077 4.652 4.640 0.149 0.000 0.218 109 D C 1.564 177.954 176.300 0.150 0.000 1.004 109 D CA 0.807 54.932 54.000 0.208 0.000 0.880 109 D CB -1.167 39.773 40.800 0.233 0.000 0.911 109 D HN 0.161 nan 8.370 nan 0.000 0.528 110 T N 0.938 115.575 114.554 0.139 0.000 2.915 110 T HA 0.015 4.455 4.350 0.149 0.000 0.269 110 T C 1.236 176.009 174.700 0.123 0.000 1.071 110 T CA 0.261 62.428 62.100 0.110 0.000 1.132 110 T CB -0.108 68.821 68.868 0.101 0.000 0.878 110 T HN 0.263 nan 8.240 nan 0.000 0.479 111 I N 2.906 123.573 120.570 0.161 0.000 2.460 111 I HA 0.052 4.312 4.170 0.149 0.000 0.297 111 I C 0.779 176.978 176.117 0.138 0.000 1.139 111 I CA -0.331 61.072 61.300 0.172 0.000 1.340 111 I CB 0.009 38.153 38.000 0.240 0.000 1.444 111 I HN 0.096 nan 8.210 nan 0.000 0.557 112 S N 6.219 121.984 115.700 0.109 0.000 2.558 112 S HA -0.082 4.478 4.470 0.149 0.000 0.293 112 S C 1.212 175.857 174.600 0.075 0.000 1.292 112 S CA 0.348 58.595 58.200 0.078 0.000 1.063 112 S CB 0.232 63.471 63.200 0.065 0.000 0.831 112 S HN 0.784 nan 8.310 nan 0.000 0.499 113 E N -0.032 120.193 120.200 0.041 0.000 3.904 113 E HA -0.186 4.254 4.350 0.149 0.000 0.316 113 E C -0.475 176.143 176.600 0.030 0.000 0.643 113 E CA 1.428 57.843 56.400 0.025 0.000 1.129 113 E CB -0.821 28.900 29.700 0.035 0.000 1.635 113 E HN 0.637 nan 8.360 nan 0.000 0.424 114 K N 2.195 122.635 120.400 0.066 0.000 2.368 114 K HA 0.146 4.556 4.320 0.149 0.000 0.282 114 K C 0.546 177.142 176.600 -0.007 0.000 1.035 114 K CA 0.241 56.565 56.287 0.060 0.000 0.973 114 K CB 0.366 32.943 32.500 0.127 0.000 0.957 114 K HN 0.229 nan 8.250 nan 0.000 0.474 115 T N -1.305 113.235 114.554 -0.022 0.000 2.900 115 T HA -0.005 4.435 4.350 0.149 0.000 0.307 115 T C 1.648 176.336 174.700 -0.020 0.000 1.065 115 T CA -0.129 61.953 62.100 -0.031 0.000 1.105 115 T CB 0.729 69.587 68.868 -0.017 0.000 0.979 115 T HN 0.512 nan 8.240 nan 0.000 0.544 116 S N 1.630 117.357 115.700 0.045 0.000 2.365 116 S HA -0.283 4.277 4.470 0.149 0.000 0.225 116 S C 1.673 176.286 174.600 0.023 0.000 1.039 116 S CA 1.591 59.836 58.200 0.075 0.000 1.033 116 S CB -0.930 62.380 63.200 0.184 0.000 0.887 116 S HN 0.925 nan 8.310 nan 0.000 0.447 117 D N 1.518 121.970 120.400 0.086 0.000 2.116 117 D HA -0.287 4.442 4.640 0.149 0.000 0.193 117 D C 2.058 178.420 176.300 0.103 0.000 0.998 117 D CA 1.747 55.851 54.000 0.172 0.000 0.836 117 D CB -0.973 39.894 40.800 0.112 0.000 0.951 117 D HN 0.609 nan 8.370 nan 0.000 0.449 118 Q N 0.078 119.851 119.800 -0.045 0.000 2.096 118 Q HA -0.158 4.272 4.340 0.149 0.000 0.208 118 Q C 2.614 178.340 176.000 -0.457 0.000 0.993 118 Q CA 1.262 56.965 55.803 -0.167 0.000 0.862 118 Q CB -0.167 28.445 28.738 -0.210 0.000 0.915 118 Q HN 0.396 nan 8.270 nan 0.000 0.416 119 I N 0.758 120.970 120.570 -0.597 0.000 2.182 119 I HA -0.374 3.885 4.170 0.149 0.000 0.248 119 I C 2.167 178.061 176.117 -0.372 0.000 1.073 119 I CA 1.817 62.702 61.300 -0.692 0.000 1.335 119 I CB -1.277 36.398 38.000 -0.542 0.000 1.031 119 I HN 0.426 nan 8.210 nan 0.000 0.420 120 H N -0.654 118.438 119.070 0.037 0.000 2.387 120 H HA -0.189 4.456 4.556 0.149 0.000 0.299 120 H C 2.138 177.598 175.328 0.221 0.000 1.090 120 H CA 1.611 57.793 56.048 0.224 0.000 1.332 120 H CB -0.674 29.243 29.762 0.258 0.000 1.386 120 H HN 0.359 nan 8.280 nan 0.000 0.516 121 F N 1.808 121.850 119.950 0.153 0.000 2.102 121 F HA -0.226 4.391 4.527 0.150 0.000 0.298 121 F C 2.048 178.019 175.800 0.285 0.000 1.105 121 F CA 1.013 59.129 58.000 0.194 0.000 1.239 121 F CB -0.625 38.498 39.000 0.205 0.000 0.991 121 F HN -0.120 nan 8.300 nan 0.000 0.474 122 F N -0.312 119.563 119.950 -0.125 0.000 2.202 122 F HA -0.179 4.437 4.527 0.149 0.000 0.301 122 F C 2.319 177.896 175.800 -0.372 0.000 1.082 122 F CA 0.753 58.554 58.000 -0.331 0.000 1.313 122 F CB -1.969 36.896 39.000 -0.226 0.000 1.024 122 F HN 0.040 nan 8.300 nan 0.000 0.495 123 F N 0.277 120.205 119.950 -0.037 0.000 2.146 123 F HA -0.084 4.532 4.527 0.149 0.000 0.298 123 F C 2.451 178.108 175.800 -0.237 0.000 1.096 123 F CA 1.023 58.917 58.000 -0.177 0.000 1.275 123 F CB -0.918 37.899 39.000 -0.305 0.000 1.008 123 F HN -0.054 nan 8.300 nan 0.000 0.480 124 A N -0.229 122.564 122.820 -0.046 0.000 1.851 124 A HA -0.278 4.132 4.320 0.149 0.000 0.216 124 A C 2.194 179.714 177.584 -0.107 0.000 1.195 124 A CA 2.079 54.066 52.037 -0.084 0.000 0.622 124 A CB -0.816 18.169 19.000 -0.024 0.000 0.831 124 A HN 0.205 nan 8.150 nan 0.000 0.444 125 K N -0.432 119.837 120.400 -0.219 0.000 2.059 125 K HA -0.166 4.244 4.320 0.149 0.000 0.212 125 K C 1.916 178.425 176.600 -0.153 0.000 1.050 125 K CA 1.809 57.955 56.287 -0.236 0.000 0.927 125 K CB -0.655 31.604 32.500 -0.403 0.000 0.714 125 K HN 0.548 nan 8.250 nan 0.000 0.447 126 L N 0.217 121.340 121.223 -0.167 0.000 2.056 126 L HA -0.150 4.280 4.340 0.149 0.000 0.207 126 L C 1.502 178.346 176.870 -0.044 0.000 1.078 126 L CA 1.628 56.385 54.840 -0.138 0.000 0.749 126 L CB -0.400 41.512 42.059 -0.245 0.000 0.901 126 L HN 0.141 nan 8.230 nan 0.000 0.433 127 N N -0.419 118.301 118.700 0.034 0.000 2.223 127 N HA -0.215 4.615 4.740 0.149 0.000 0.185 127 N C 1.950 177.554 175.510 0.155 0.000 1.016 127 N CA 1.433 54.594 53.050 0.184 0.000 0.863 127 N CB -0.971 37.613 38.487 0.161 0.000 0.983 127 N HN 0.559 nan 8.380 nan 0.000 0.429 128 C N 1.160 120.490 119.300 0.050 0.000 2.418 128 C HA -0.023 4.527 4.460 0.149 0.000 0.280 128 C C 2.001 177.012 174.990 0.036 0.000 1.223 128 C CA 0.610 59.652 59.018 0.040 0.000 1.736 128 C CB -0.797 26.942 27.740 -0.002 0.000 2.056 128 C HN 0.359 nan 8.230 nan 0.000 0.459 129 R N 0.228 120.726 120.500 -0.003 0.000 2.823 129 R HA 0.131 4.561 4.340 0.149 0.000 0.250 129 R C 0.738 177.007 176.300 -0.051 0.000 1.332 129 R CA 0.134 56.223 56.100 -0.017 0.000 1.259 129 R CB -0.193 30.092 30.300 -0.025 0.000 1.225 129 R HN 0.614 nan 8.270 nan 0.000 0.545 130 L N -1.162 120.014 121.223 -0.078 0.000 2.953 130 L HA 0.299 4.729 4.340 0.149 0.000 0.258 130 L C -1.064 175.591 176.870 -0.358 0.000 1.100 130 L CA 0.377 55.057 54.840 -0.267 0.000 0.971 130 L CB 0.640 42.444 42.059 -0.426 0.000 1.474 130 L HN -0.058 nan 8.230 nan 0.000 0.540 131 Y N 1.505 121.820 120.300 0.025 0.000 2.462 131 Y HA 0.778 5.418 4.550 0.149 0.000 0.346 131 Y C -0.022 175.894 175.900 0.027 0.000 0.976 131 Y CA -0.979 57.141 58.100 0.033 0.000 1.044 131 Y CB 1.424 39.905 38.460 0.036 0.000 1.230 131 Y HN 0.022 nan 8.280 nan 0.000 0.455 132 R N 0.079 120.691 120.500 0.186 0.000 3.110 132 R HA 0.272 4.702 4.340 0.149 0.000 0.287 132 R C -2.134 174.214 176.300 0.081 0.000 0.969 132 R CA -1.097 55.069 56.100 0.110 0.000 0.828 132 R CB 0.614 30.960 30.300 0.077 0.000 1.354 132 R HN 0.408 nan 8.270 nan 0.000 0.524 133 K N 0.689 121.124 120.400 0.058 0.000 2.432 133 K HA 0.700 5.110 4.320 0.149 0.000 0.226 133 K C -1.053 175.568 176.600 0.034 0.000 1.057 133 K CA 0.030 56.342 56.287 0.043 0.000 1.034 133 K CB 1.036 33.558 32.500 0.037 0.000 1.561 133 K HN 0.739 nan 8.250 nan 0.000 0.492 134 A N 1.768 124.607 122.820 0.031 0.000 2.544 134 A HA 0.609 5.019 4.320 0.149 0.000 0.291 134 A C -1.062 176.536 177.584 0.023 0.000 1.055 134 A CA -0.840 51.212 52.037 0.026 0.000 0.651 134 A CB 0.615 19.631 19.000 0.027 0.000 1.296 134 A HN 0.514 nan 8.150 nan 0.000 0.431 135 N N -0.465 118.248 118.700 0.021 0.000 6.841 135 N HA -0.130 4.699 4.740 0.149 0.000 0.420 135 N C -0.702 174.820 175.510 0.020 0.000 0.944 135 N CA 1.063 54.126 53.050 0.022 0.000 1.444 135 N CB -0.521 37.981 38.487 0.026 0.000 0.807 135 N HN 0.875 nan 8.380 nan 0.000 0.332 136 K N 0.621 121.036 120.400 0.026 0.000 2.366 136 K HA -0.025 4.385 4.320 0.149 0.000 0.272 136 K C -0.014 176.594 176.600 0.014 0.000 1.151 136 K CA 0.448 56.752 56.287 0.028 0.000 1.173 136 K CB -0.073 32.455 32.500 0.046 0.000 0.853 136 K HN 0.387 nan 8.250 nan 0.000 0.473 137 S N 2.998 118.697 115.700 -0.001 0.000 2.870 137 S HA -0.051 4.509 4.470 0.149 0.000 0.334 137 S C -0.374 174.184 174.600 -0.070 0.000 1.115 137 S CA -0.232 57.950 58.200 -0.030 0.000 1.570 137 S CB -0.559 62.623 63.200 -0.031 0.000 1.405 137 S HN 0.543 nan 8.310 nan 0.000 0.605 138 S N 4.322 119.972 115.700 -0.082 0.000 2.746 138 S HA 0.461 5.021 4.470 0.149 0.000 0.273 138 S C -0.704 173.812 174.600 -0.140 0.000 1.172 138 S CA -1.098 56.997 58.200 -0.175 0.000 1.116 138 S CB 0.954 64.119 63.200 -0.058 0.000 1.057 138 S HN 0.520 nan 8.310 nan 0.000 0.483 139 K N 2.217 122.475 120.400 -0.236 0.000 2.154 139 K HA 0.551 4.961 4.320 0.149 0.000 0.264 139 K C -0.901 175.706 176.600 0.011 0.000 1.008 139 K CA -0.602 55.617 56.287 -0.112 0.000 0.937 139 K CB 0.792 33.209 32.500 -0.137 0.000 1.002 139 K HN 0.602 nan 8.250 nan 0.000 0.469 140 L N 2.779 124.072 121.223 0.117 0.000 2.555 140 L HA 0.263 4.693 4.340 0.149 0.000 0.264 140 L C -1.454 175.609 176.870 0.322 0.000 0.972 140 L CA -0.780 54.202 54.840 0.235 0.000 0.876 140 L CB 1.955 44.103 42.059 0.148 0.000 1.216 140 L HN 0.329 nan 8.230 nan 0.000 0.415 141 V N 3.587 123.685 119.914 0.306 0.000 2.409 141 V HA 0.530 4.740 4.120 0.149 0.000 0.291 141 V C 0.092 176.307 176.094 0.202 0.000 1.020 141 V CA -0.239 62.203 62.300 0.237 0.000 0.848 141 V CB 2.180 34.112 31.823 0.183 0.000 0.990 141 V HN 0.781 nan 8.190 nan 0.000 0.430 142 S N 6.092 121.800 115.700 0.013 0.000 2.430 142 S HA 0.752 5.312 4.470 0.149 0.000 0.289 142 S C 0.034 174.610 174.600 -0.041 0.000 1.143 142 S CA -0.043 58.112 58.200 -0.075 0.000 1.067 142 S CB 1.405 64.293 63.200 -0.520 0.000 0.964 142 S HN 1.552 nan 8.310 nan 0.000 0.485 143 A N 4.121 126.963 122.820 0.037 0.000 2.690 143 A HA 0.586 4.996 4.320 0.149 0.000 0.342 143 A C -0.460 177.211 177.584 0.145 0.000 1.410 143 A CA -0.951 51.115 52.037 0.048 0.000 0.958 143 A CB -0.472 18.510 19.000 -0.030 0.000 1.153 143 A HN 0.888 nan 8.150 nan 0.000 0.497 144 N N 1.339 120.117 118.700 0.129 0.000 2.461 144 N HA 0.619 5.449 4.740 0.149 0.000 0.284 144 N C -0.687 174.820 175.510 -0.005 0.000 1.049 144 N CA -0.541 52.541 53.050 0.054 0.000 0.889 144 N CB 1.872 40.346 38.487 -0.020 0.000 1.365 144 N HN 0.645 nan 8.380 nan 0.000 0.499 145 R N 1.928 122.373 120.500 -0.092 0.000 2.604 145 R HA 0.517 4.947 4.340 0.149 0.000 0.270 145 R C -2.081 173.868 176.300 -0.585 0.000 1.052 145 R CA -0.867 54.993 56.100 -0.401 0.000 0.902 145 R CB 1.416 31.376 30.300 -0.566 0.000 1.233 145 R HN 0.421 nan 8.270 nan 0.000 0.455 146 L N 4.379 125.218 121.223 -0.639 0.000 2.342 146 L HA 0.529 4.959 4.340 0.149 0.000 0.276 146 L C -1.721 174.885 176.870 -0.440 0.000 0.997 146 L CA -0.209 54.373 54.840 -0.431 0.000 0.838 146 L CB 1.030 42.941 42.059 -0.247 0.000 1.224 146 L HN 0.457 nan 8.230 nan 0.000 0.416 147 F N 3.411 123.411 119.950 0.083 0.000 2.404 147 F HA 0.769 5.385 4.527 0.149 0.000 0.345 147 F C 1.111 177.170 175.800 0.432 0.000 1.110 147 F CA -0.282 57.841 58.000 0.205 0.000 1.130 147 F CB 1.566 40.748 39.000 0.303 0.000 1.129 147 F HN 0.577 nan 8.300 nan 0.000 0.500 148 G N 1.452 110.653 108.800 0.669 0.000 2.569 148 G HA2 0.275 4.324 3.960 0.149 0.000 0.300 148 G HA3 0.275 4.324 3.960 0.149 0.000 0.300 148 G C -1.648 173.609 174.900 0.595 0.000 1.269 148 G CA -0.714 44.745 45.100 0.599 0.000 0.959 148 G HN 0.538 nan 8.290 nan 0.000 0.478 149 D N -0.221 120.481 120.400 0.502 0.000 2.357 149 D HA 0.052 4.782 4.640 0.149 0.000 0.242 149 D C 1.074 177.478 176.300 0.174 0.000 1.153 149 D CA -0.156 54.074 54.000 0.383 0.000 0.918 149 D CB 0.982 41.961 40.800 0.297 0.000 1.181 149 D HN 0.338 nan 8.370 nan 0.000 0.435 150 K N 0.230 120.686 120.400 0.094 0.000 2.442 150 K HA -0.110 4.299 4.320 0.149 0.000 0.199 150 K C 1.419 178.049 176.600 0.051 0.000 1.044 150 K CA 0.820 57.141 56.287 0.057 0.000 0.941 150 K CB -0.075 32.436 32.500 0.018 0.000 0.759 150 K HN 0.300 nan 8.250 nan 0.000 0.472 151 S N 0.528 116.258 115.700 0.050 0.000 2.685 151 S HA 0.188 4.748 4.470 0.149 0.000 0.240 151 S C 0.153 174.744 174.600 -0.015 0.000 0.967 151 S CA -0.451 57.762 58.200 0.021 0.000 1.009 151 S CB -0.160 63.055 63.200 0.024 0.000 0.776 151 S HN 0.062 nan 8.310 nan 0.000 0.467 152 L N 1.420 122.627 121.223 -0.026 0.000 2.404 152 L HA 0.444 4.873 4.340 0.149 0.000 0.272 152 L C -0.730 176.067 176.870 -0.122 0.000 0.980 152 L CA -0.296 54.447 54.840 -0.160 0.000 0.836 152 L CB 2.038 43.905 42.059 -0.320 0.000 1.238 152 L HN 0.082 nan 8.230 nan 0.000 0.408 153 T N 3.395 117.882 114.554 -0.111 0.000 2.770 153 T HA 0.472 4.912 4.350 0.149 0.000 0.297 153 T C -0.016 174.680 174.700 -0.007 0.000 0.997 153 T CA -0.252 61.862 62.100 0.023 0.000 0.949 153 T CB 0.114 69.001 68.868 0.032 0.000 0.941 153 T HN 0.069 nan 8.240 nan 0.000 0.457 154 F N 2.623 122.605 119.950 0.053 0.000 2.485 154 F HA 0.232 4.849 4.527 0.150 0.000 0.327 154 F C 1.355 177.206 175.800 0.085 0.000 1.203 154 F CA -0.727 57.335 58.000 0.103 0.000 1.295 154 F CB 0.357 39.448 39.000 0.152 0.000 1.191 154 F HN 0.371 nan 8.300 nan 0.000 0.588 155 N N 1.358 120.227 118.700 0.281 0.000 2.458 155 N HA -0.063 4.767 4.740 0.149 0.000 0.258 155 N C 0.722 176.342 175.510 0.183 0.000 1.219 155 N CA 0.188 53.337 53.050 0.165 0.000 0.902 155 N CB 0.561 39.115 38.487 0.112 0.000 1.076 155 N HN 0.529 nan 8.380 nan 0.000 0.455 156 E N 0.757 121.023 120.200 0.109 0.000 2.273 156 E HA -0.190 4.250 4.350 0.149 0.000 0.198 156 E C 1.305 177.943 176.600 0.064 0.000 1.002 156 E CA 1.884 58.329 56.400 0.076 0.000 0.828 156 E CB 0.017 29.746 29.700 0.048 0.000 0.747 156 E HN 0.833 nan 8.360 nan 0.000 0.491 157 T N -2.187 112.416 114.554 0.082 0.000 3.031 157 T HA -0.072 4.368 4.350 0.149 0.000 0.254 157 T C 1.715 176.476 174.700 0.102 0.000 1.060 157 T CA 0.204 62.344 62.100 0.067 0.000 1.135 157 T CB -0.428 68.472 68.868 0.054 0.000 0.896 157 T HN 0.120 nan 8.240 nan 0.000 0.472 158 Y N 2.465 122.754 120.300 -0.019 0.000 2.165 158 Y HA -0.118 4.522 4.550 0.150 0.000 0.286 158 Y C 2.522 178.375 175.900 -0.078 0.000 1.155 158 Y CA 1.102 59.175 58.100 -0.044 0.000 1.164 158 Y CB -0.761 37.718 38.460 0.031 0.000 0.978 158 Y HN 0.262 nan 8.280 nan 0.000 0.513 159 Q N -0.095 119.684 119.800 -0.035 0.000 1.956 159 Q HA -0.243 4.187 4.340 0.149 0.000 0.208 159 Q C 1.937 177.857 176.000 -0.134 0.000 0.998 159 Q CA 2.009 57.714 55.803 -0.163 0.000 0.855 159 Q CB -0.450 28.247 28.738 -0.068 0.000 0.928 159 Q HN 0.457 nan 8.270 nan 0.000 0.418 160 D N 0.410 120.778 120.400 -0.054 0.000 2.133 160 D HA -0.181 4.549 4.640 0.149 0.000 0.192 160 D C 1.902 178.183 176.300 -0.031 0.000 1.001 160 D CA 1.225 55.205 54.000 -0.034 0.000 0.844 160 D CB -0.333 40.465 40.800 -0.004 0.000 0.944 160 D HN 0.289 nan 8.370 nan 0.000 0.447 161 I N 0.961 121.516 120.570 -0.026 0.000 2.353 161 I HA -0.223 4.037 4.170 0.149 0.000 0.248 161 I C 2.476 178.591 176.117 -0.002 0.000 1.119 161 I CA 0.942 62.241 61.300 -0.002 0.000 1.417 161 I CB -0.289 37.709 38.000 -0.004 0.000 1.078 161 I HN -0.003 nan 8.210 nan 0.000 0.421 162 S N 0.670 116.289 115.700 -0.134 0.000 2.348 162 S HA -0.211 4.349 4.470 0.149 0.000 0.221 162 S C 1.831 176.397 174.600 -0.057 0.000 1.033 162 S CA 1.078 59.173 58.200 -0.174 0.000 1.010 162 S CB -0.649 62.272 63.200 -0.465 0.000 0.891 162 S HN 0.442 nan 8.310 nan 0.000 0.442 163 E N 0.920 121.055 120.200 -0.108 0.000 2.033 163 E HA -0.182 4.258 4.350 0.149 0.000 0.199 163 E C 2.088 178.681 176.600 -0.012 0.000 1.011 163 E CA 1.532 57.891 56.400 -0.068 0.000 0.815 163 E CB -0.371 29.284 29.700 -0.075 0.000 0.755 163 E HN 0.442 nan 8.360 nan 0.000 0.451 164 L N 0.617 121.844 121.223 0.006 0.000 1.948 164 L HA -0.159 4.271 4.340 0.149 0.000 0.212 164 L C 2.259 179.153 176.870 0.040 0.000 1.074 164 L CA 1.679 56.535 54.840 0.028 0.000 0.753 164 L CB -0.711 41.371 42.059 0.039 0.000 0.888 164 L HN -0.043 nan 8.230 nan 0.000 0.432 165 V N -1.206 118.757 119.914 0.081 0.000 2.759 165 V HA -0.213 3.996 4.120 0.149 0.000 0.256 165 V C 1.468 177.427 176.094 -0.225 0.000 1.080 165 V CA 1.623 63.926 62.300 0.004 0.000 1.101 165 V CB -0.860 31.031 31.823 0.114 0.000 0.698 165 V HN 0.573 nan 8.190 nan 0.000 0.477 166 Y N -0.704 119.570 120.300 -0.044 0.000 2.563 166 Y HA 0.510 5.150 4.550 0.149 0.000 0.250 166 Y C 1.770 177.603 175.900 -0.112 0.000 1.126 166 Y CA -0.109 57.940 58.100 -0.085 0.000 1.231 166 Y CB 0.311 38.682 38.460 -0.149 0.000 1.288 166 Y HN 0.204 nan 8.280 nan 0.000 0.537 167 G N 1.209 110.027 108.800 0.029 0.000 2.295 167 G HA2 -0.043 4.007 3.960 0.149 0.000 0.287 167 G HA3 -0.043 4.007 3.960 0.149 0.000 0.287 167 G C 0.108 174.986 174.900 -0.036 0.000 1.055 167 G CA 0.403 45.492 45.100 -0.019 0.000 0.922 167 G HN 0.674 nan 8.290 nan 0.000 0.503 168 A N -0.984 121.795 122.820 -0.069 0.000 2.437 168 A HA 0.954 5.364 4.320 0.149 0.000 0.292 168 A C 0.027 177.476 177.584 -0.226 0.000 1.173 168 A CA -0.042 51.912 52.037 -0.137 0.000 0.785 168 A CB 1.652 20.547 19.000 -0.175 0.000 1.351 168 A HN 0.618 nan 8.150 nan 0.000 0.431 169 K N -0.574 119.647 120.400 -0.298 0.000 2.352 169 K HA 0.582 4.992 4.320 0.149 0.000 0.240 169 K C 0.674 176.954 176.600 -0.534 0.000 1.017 169 K CA -0.540 55.528 56.287 -0.365 0.000 0.851 169 K CB 1.421 33.745 32.500 -0.293 0.000 1.261 169 K HN 0.672 nan 8.250 nan 0.000 0.451 170 L N -0.936 119.929 121.223 -0.596 0.000 2.127 170 L HA 0.186 4.615 4.340 0.149 0.000 0.203 170 L C 0.296 176.871 176.870 -0.492 0.000 1.080 170 L CA 0.168 54.472 54.840 -0.894 0.000 0.768 170 L CB -0.212 41.217 42.059 -1.051 0.000 0.924 170 L HN 0.628 nan 8.230 nan 0.000 0.444 171 Q N 1.478 121.102 119.800 -0.293 0.000 2.412 171 Q HA -0.122 4.308 4.340 0.149 0.000 0.305 171 Q C -2.257 173.778 176.000 0.058 0.000 1.278 171 Q CA 0.314 56.052 55.803 -0.107 0.000 0.910 171 Q CB -0.900 27.778 28.738 -0.100 0.000 1.000 171 Q HN 0.351 nan 8.270 nan 0.000 0.299 172 P HA 0.256 nan 4.420 nan 0.000 0.282 172 P C -0.263 177.005 177.300 -0.054 0.000 1.274 172 P CA -0.051 63.096 63.100 0.078 0.000 0.770 172 P CB 0.585 32.327 31.700 0.070 0.000 0.867 173 L N 2.764 123.887 121.223 -0.167 0.000 2.362 173 L HA 0.357 4.787 4.340 0.149 0.000 0.271 173 L C 0.451 177.051 176.870 -0.450 0.000 1.002 173 L CA -0.776 53.777 54.840 -0.478 0.000 0.818 173 L CB 2.063 43.503 42.059 -1.031 0.000 1.298 173 L HN 0.196 nan 8.230 nan 0.000 0.420 174 D N 1.709 121.913 120.400 -0.326 0.000 2.671 174 D HA 0.065 4.795 4.640 0.149 0.000 0.228 174 D C 0.960 177.179 176.300 -0.135 0.000 1.102 174 D CA 0.094 53.999 54.000 -0.159 0.000 1.044 174 D CB 0.049 40.783 40.800 -0.110 0.000 1.113 174 D HN 0.236 nan 8.370 nan 0.000 0.480 175 F N 1.036 120.983 119.950 -0.005 0.000 2.161 175 F HA -0.128 4.489 4.527 0.149 0.000 0.300 175 F C 2.191 177.992 175.800 0.002 0.000 1.089 175 F CA 1.051 59.050 58.000 -0.002 0.000 1.282 175 F CB -0.105 38.903 39.000 0.013 0.000 1.010 175 F HN 0.153 nan 8.300 nan 0.000 0.485 176 K N 0.128 120.642 120.400 0.189 0.000 2.031 176 K HA -0.108 4.302 4.320 0.149 0.000 0.205 176 K C 1.931 178.572 176.600 0.068 0.000 1.049 176 K CA 1.550 57.904 56.287 0.111 0.000 0.939 176 K CB -0.260 32.290 32.500 0.083 0.000 0.717 176 K HN 0.254 nan 8.250 nan 0.000 0.438 177 E N 0.232 120.458 120.200 0.044 0.000 2.021 177 E HA -0.013 4.427 4.350 0.149 0.000 0.191 177 E C 0.282 176.889 176.600 0.011 0.000 0.971 177 E CA 0.721 57.133 56.400 0.021 0.000 0.825 177 E CB -0.055 29.649 29.700 0.007 0.000 0.788 177 E HN 0.160 nan 8.360 nan 0.000 0.460 178 N N 0.713 119.406 118.700 -0.011 0.000 3.303 178 N HA 0.166 4.996 4.740 0.149 0.000 0.304 178 N C 0.155 175.650 175.510 -0.025 0.000 1.302 178 N CA -0.125 52.909 53.050 -0.027 0.000 1.213 178 N CB 0.834 39.288 38.487 -0.055 0.000 1.481 178 N HN 0.197 nan 8.380 nan 0.000 0.546 179 A N 0.690 123.525 122.820 0.025 0.000 1.851 179 A HA -0.239 4.171 4.320 0.149 0.000 0.216 179 A C 2.052 179.670 177.584 0.056 0.000 1.195 179 A CA 1.387 53.473 52.037 0.081 0.000 0.622 179 A CB -0.416 18.642 19.000 0.096 0.000 0.831 179 A HN 0.570 nan 8.150 nan 0.000 0.444 180 E N -1.158 119.058 120.200 0.027 0.000 2.077 180 E HA -0.288 4.152 4.350 0.149 0.000 0.193 180 E C 2.218 178.805 176.600 -0.023 0.000 0.989 180 E CA 1.449 57.855 56.400 0.009 0.000 0.800 180 E CB -0.131 29.571 29.700 0.003 0.000 0.746 180 E HN 0.590 nan 8.360 nan 0.000 0.452 181 Q N 0.238 120.014 119.800 -0.040 0.000 2.152 181 Q HA -0.156 4.273 4.340 0.149 0.000 0.206 181 Q C 2.064 177.993 176.000 -0.118 0.000 0.985 181 Q CA 2.022 57.783 55.803 -0.070 0.000 0.863 181 Q CB -0.166 28.530 28.738 -0.070 0.000 0.904 181 Q HN 0.128 nan 8.270 nan 0.000 0.422 182 S N -0.498 115.110 115.700 -0.154 0.000 2.335 182 S HA -0.120 4.440 4.470 0.149 0.000 0.217 182 S C 1.694 176.168 174.600 -0.210 0.000 1.032 182 S CA 0.971 58.998 58.200 -0.288 0.000 0.985 182 S CB -0.345 62.560 63.200 -0.492 0.000 0.896 182 S HN 0.406 nan 8.310 nan 0.000 0.445 183 R N 1.305 121.770 120.500 -0.058 0.000 2.162 183 R HA -0.256 4.174 4.340 0.149 0.000 0.245 183 R C 2.317 178.575 176.300 -0.070 0.000 1.129 183 R CA 1.921 58.011 56.100 -0.016 0.000 0.940 183 R CB -0.818 29.494 30.300 0.020 0.000 0.875 183 R HN 0.389 nan 8.270 nan 0.000 0.437 184 A N 0.605 123.385 122.820 -0.066 0.000 1.849 184 A HA -0.182 4.227 4.320 0.149 0.000 0.217 184 A C 2.444 179.984 177.584 -0.073 0.000 1.202 184 A CA 2.431 54.432 52.037 -0.059 0.000 0.629 184 A CB -1.275 17.694 19.000 -0.052 0.000 0.834 184 A HN 0.627 nan 8.150 nan 0.000 0.447 185 A N -0.406 122.346 122.820 -0.112 0.000 1.985 185 A HA -0.245 4.165 4.320 0.149 0.000 0.223 185 A C 2.122 179.620 177.584 -0.142 0.000 1.189 185 A CA 2.016 53.974 52.037 -0.132 0.000 0.658 185 A CB -0.800 18.076 19.000 -0.208 0.000 0.820 185 A HN 0.578 nan 8.150 nan 0.000 0.464 186 I N -0.591 119.835 120.570 -0.240 0.000 2.110 186 I HA -0.248 4.011 4.170 0.149 0.000 0.236 186 I C 2.234 178.450 176.117 0.165 0.000 1.068 186 I CA 1.407 62.574 61.300 -0.222 0.000 1.333 186 I CB -0.537 37.308 38.000 -0.259 0.000 1.054 186 I HN 0.315 nan 8.210 nan 0.000 0.402 187 N N 1.145 119.887 118.700 0.069 0.000 2.192 187 N HA -0.168 4.662 4.740 0.149 0.000 0.188 187 N C 1.478 177.024 175.510 0.061 0.000 1.013 187 N CA 1.124 54.214 53.050 0.066 0.000 0.863 187 N CB -0.246 38.236 38.487 -0.007 0.000 0.990 187 N HN 0.324 nan 8.380 nan 0.000 0.430 188 K N 0.005 120.440 120.400 0.060 0.000 2.555 188 K HA -0.061 4.348 4.320 0.149 0.000 0.193 188 K C 1.662 178.334 176.600 0.120 0.000 1.032 188 K CA 0.188 56.503 56.287 0.047 0.000 1.004 188 K CB -0.128 32.385 32.500 0.022 0.000 0.804 188 K HN 0.536 nan 8.250 nan 0.000 0.496 189 W N 0.372 121.655 121.300 -0.028 0.000 2.699 189 W HA 0.033 4.783 4.660 0.151 0.000 0.265 189 W C 1.170 177.700 176.519 0.018 0.000 1.210 189 W CA -0.039 57.312 57.345 0.008 0.000 1.414 189 W CB -0.480 29.015 29.460 0.058 0.000 1.043 189 W HN -0.222 nan 8.180 nan 0.000 0.599 190 V N 2.383 122.117 119.914 -0.299 0.000 2.295 190 V HA -0.313 3.896 4.120 0.149 0.000 0.246 190 V C 2.682 178.565 176.094 -0.352 0.000 1.049 190 V CA 2.695 64.733 62.300 -0.437 0.000 1.024 190 V CB -1.041 30.729 31.823 -0.089 0.000 0.648 190 V HN 0.171 nan 8.190 nan 0.000 0.447 191 S N 0.039 115.608 115.700 -0.219 0.000 2.359 191 S HA -0.278 4.282 4.470 0.149 0.000 0.223 191 S C 1.930 176.386 174.600 -0.241 0.000 1.039 191 S CA 1.919 59.988 58.200 -0.219 0.000 1.042 191 S CB -0.668 62.445 63.200 -0.145 0.000 0.915 191 S HN 0.648 nan 8.310 nan 0.000 0.439 192 N N 0.561 119.142 118.700 -0.199 0.000 2.289 192 N HA -0.076 4.754 4.740 0.149 0.000 0.184 192 N C 1.650 177.023 175.510 -0.228 0.000 1.016 192 N CA 0.809 53.756 53.050 -0.171 0.000 0.872 192 N CB 0.012 38.444 38.487 -0.091 0.000 0.973 192 N HN 0.350 nan 8.380 nan 0.000 0.433 193 K N -0.142 120.041 120.400 -0.363 0.000 2.211 193 K HA 0.001 4.411 4.320 0.149 0.000 0.201 193 K C 1.022 177.471 176.600 -0.251 0.000 1.052 193 K CA 0.897 56.982 56.287 -0.338 0.000 0.973 193 K CB 0.217 32.384 32.500 -0.554 0.000 0.766 193 K HN 0.204 nan 8.250 nan 0.000 0.466 194 T N -0.792 113.537 114.554 -0.375 0.000 3.330 194 T HA 0.148 4.588 4.350 0.149 0.000 0.249 194 T C -0.228 173.956 174.700 -0.859 0.000 0.980 194 T CA -0.247 61.445 62.100 -0.680 0.000 0.920 194 T CB -0.344 68.153 68.868 -0.619 0.000 1.065 194 T HN 0.147 nan 8.240 nan 0.000 0.588 195 E N 0.716 120.671 120.200 -0.409 0.000 2.162 195 E HA -0.274 4.166 4.350 0.149 0.000 0.209 195 E C 1.286 177.718 176.600 -0.280 0.000 1.328 195 E CA 0.453 56.711 56.400 -0.236 0.000 0.712 195 E CB -1.688 28.000 29.700 -0.020 0.000 1.107 195 E HN 0.979 nan 8.360 nan 0.000 0.347 196 G N -0.357 108.266 108.800 -0.295 0.000 2.220 196 G HA2 -0.432 3.618 3.960 0.149 0.000 0.269 196 G HA3 -0.432 3.618 3.960 0.149 0.000 0.269 196 G C 1.062 175.765 174.900 -0.328 0.000 0.977 196 G CA 0.689 45.636 45.100 -0.255 0.000 0.634 196 G HN 0.273 nan 8.290 nan 0.000 0.539 197 R N 0.041 120.243 120.500 -0.496 0.000 2.062 197 R HA 0.200 4.630 4.340 0.149 0.000 0.231 197 R C 1.534 177.486 176.300 -0.579 0.000 1.136 197 R CA 0.958 56.669 56.100 -0.649 0.000 0.948 197 R CB -0.581 29.150 30.300 -0.947 0.000 0.845 197 R HN 0.516 nan 8.270 nan 0.000 0.430 198 I N 0.925 121.215 120.570 -0.467 0.000 2.315 198 I HA 0.036 4.296 4.170 0.149 0.000 0.291 198 I C 1.324 177.315 176.117 -0.210 0.000 1.006 198 I CA 0.051 61.183 61.300 -0.280 0.000 1.265 198 I CB 1.914 39.815 38.000 -0.165 0.000 1.387 198 I HN 0.111 nan 8.210 nan 0.000 0.475 199 T N 2.328 116.788 114.554 -0.157 0.000 3.397 199 T HA 0.027 4.466 4.350 0.149 0.000 0.233 199 T C 0.342 174.997 174.700 -0.074 0.000 0.969 199 T CA 0.041 62.071 62.100 -0.116 0.000 1.316 199 T CB 0.050 68.848 68.868 -0.116 0.000 1.175 199 T HN 0.636 nan 8.240 nan 0.000 0.381 200 D N 3.352 123.708 120.400 -0.073 0.000 2.688 200 D HA 0.159 4.889 4.640 0.149 0.000 0.228 200 D C 1.303 177.555 176.300 -0.080 0.000 1.116 200 D CA -0.134 53.824 54.000 -0.071 0.000 1.023 200 D CB 0.189 40.948 40.800 -0.068 0.000 1.100 200 D HN 0.226 nan 8.370 nan 0.000 0.487 201 V N 1.115 120.995 119.914 -0.058 0.000 2.343 201 V HA -0.106 4.104 4.120 0.149 0.000 0.247 201 V C 0.882 176.865 176.094 -0.185 0.000 1.051 201 V CA 1.078 63.357 62.300 -0.035 0.000 1.036 201 V CB -0.160 31.707 31.823 0.074 0.000 0.654 201 V HN 0.459 nan 8.190 nan 0.000 0.451 202 I N 3.447 123.855 120.570 -0.271 0.000 2.315 202 I HA 0.347 4.607 4.170 0.149 0.000 0.291 202 I C -2.080 173.815 176.117 -0.369 0.000 1.006 202 I CA -1.788 59.154 61.300 -0.596 0.000 1.265 202 I CB 1.291 39.064 38.000 -0.379 0.000 1.387 202 I HN 0.235 nan 8.210 nan 0.000 0.475 203 P HA 0.179 nan 4.420 nan 0.000 0.282 203 P C 0.571 177.815 177.300 -0.093 0.000 1.287 203 P CA -0.374 62.629 63.100 -0.162 0.000 0.792 203 P CB 0.841 32.488 31.700 -0.089 0.000 1.163 204 S N -0.232 115.446 115.700 -0.037 0.000 2.548 204 S HA -0.232 4.328 4.470 0.149 0.000 0.252 204 S C 0.984 175.592 174.600 0.013 0.000 1.076 204 S CA 1.040 59.235 58.200 -0.009 0.000 1.395 204 S CB -1.533 61.668 63.200 0.003 0.000 1.230 204 S HN 0.638 nan 8.310 nan 0.000 0.418 205 E N 2.228 122.447 120.200 0.031 0.000 1.852 205 E HA 0.446 4.886 4.350 0.149 0.000 0.276 205 E C 0.248 176.895 176.600 0.077 0.000 1.163 205 E CA 0.301 56.729 56.400 0.047 0.000 1.117 205 E CB 0.086 29.812 29.700 0.044 0.000 1.124 205 E HN 0.580 nan 8.360 nan 0.000 0.458 206 A N 4.704 127.575 122.820 0.086 0.000 2.027 206 A HA 0.297 4.707 4.320 0.149 0.000 0.196 206 A C 0.638 178.308 177.584 0.142 0.000 1.573 206 A CA -0.101 52.035 52.037 0.164 0.000 1.097 206 A CB 0.657 19.754 19.000 0.162 0.000 1.196 206 A HN 0.426 nan 8.150 nan 0.000 0.462 207 I N 1.988 122.616 120.570 0.097 0.000 2.465 207 I HA 0.373 4.633 4.170 0.149 0.000 0.291 207 I C -0.820 175.344 176.117 0.078 0.000 1.014 207 I CA -0.693 60.660 61.300 0.089 0.000 1.093 207 I CB 2.035 40.127 38.000 0.152 0.000 1.267 207 I HN 0.610 nan 8.210 nan 0.000 0.431 208 N N 2.921 121.658 118.700 0.061 0.000 3.316 208 N HA 0.271 5.101 4.740 0.149 0.000 0.300 208 N C -0.001 175.550 175.510 0.068 0.000 1.567 208 N CA -0.723 52.364 53.050 0.062 0.000 0.821 208 N CB 0.478 38.993 38.487 0.046 0.000 1.748 208 N HN 0.202 nan 8.380 nan 0.000 0.603 209 E N -0.344 119.894 120.200 0.063 0.000 2.267 209 E HA 0.009 4.449 4.350 0.149 0.000 0.197 209 E C 0.481 177.113 176.600 0.054 0.000 0.998 209 E CA 0.876 57.317 56.400 0.068 0.000 0.830 209 E CB -0.201 29.532 29.700 0.053 0.000 0.751 209 E HN 0.489 nan 8.360 nan 0.000 0.491 210 L N 0.896 122.138 121.223 0.031 0.000 2.851 210 L HA 0.135 4.564 4.340 0.149 0.000 0.237 210 L C -0.234 176.602 176.870 -0.057 0.000 1.257 210 L CA 0.051 54.902 54.840 0.019 0.000 1.061 210 L CB 0.237 42.328 42.059 0.053 0.000 1.372 210 L HN -0.088 nan 8.230 nan 0.000 0.493 211 T N -0.485 113.988 114.554 -0.136 0.000 3.005 211 T HA 0.028 4.468 4.350 0.149 0.000 0.323 211 T C 1.049 175.476 174.700 -0.455 0.000 1.131 211 T CA 0.066 61.935 62.100 -0.385 0.000 0.977 211 T CB 1.381 69.877 68.868 -0.619 0.000 1.055 211 T HN 0.119 nan 8.240 nan 0.000 0.562 212 V N 4.986 124.716 119.914 -0.306 0.000 2.229 212 V HA 0.099 4.309 4.120 0.149 0.000 0.243 212 V C 0.282 176.245 176.094 -0.219 0.000 1.042 212 V CA 1.485 63.669 62.300 -0.195 0.000 1.000 212 V CB -0.060 31.648 31.823 -0.192 0.000 0.637 212 V HN 0.688 nan 8.190 nan 0.000 0.446 213 L N -1.245 119.811 121.223 -0.279 0.000 2.482 213 L HA 0.813 5.242 4.340 0.149 0.000 0.263 213 L C -0.878 175.912 176.870 -0.134 0.000 0.957 213 L CA -0.924 53.838 54.840 -0.130 0.000 0.836 213 L CB 1.042 43.129 42.059 0.047 0.000 1.324 213 L HN -0.126 nan 8.230 nan 0.000 0.406 214 V N 3.325 123.237 119.914 -0.003 0.000 2.735 214 V HA 0.716 4.926 4.120 0.149 0.000 0.310 214 V C -1.162 175.022 176.094 0.151 0.000 1.061 214 V CA -0.614 61.735 62.300 0.081 0.000 0.913 214 V CB 2.280 34.195 31.823 0.153 0.000 1.005 214 V HN 0.925 nan 8.190 nan 0.000 0.428 215 L N 7.520 128.787 121.223 0.074 0.000 2.298 215 L HA 0.778 5.207 4.340 0.149 0.000 0.284 215 L C -0.583 176.344 176.870 0.094 0.000 1.013 215 L CA -0.081 54.749 54.840 -0.017 0.000 0.824 215 L CB 1.566 43.513 42.059 -0.187 0.000 1.221 215 L HN 0.573 nan 8.230 nan 0.000 0.418 216 V N 2.614 122.609 119.914 0.135 0.000 2.715 216 V HA 0.894 5.103 4.120 0.149 0.000 0.310 216 V C -0.859 175.362 176.094 0.212 0.000 1.054 216 V CA -0.450 62.024 62.300 0.290 0.000 0.928 216 V CB 1.754 33.860 31.823 0.471 0.000 1.007 216 V HN 1.018 nan 8.190 nan 0.000 0.437 217 N N 0.190 119.060 118.700 0.283 0.000 3.049 217 N HA 0.689 5.519 4.740 0.149 0.000 0.244 217 N C -0.974 174.766 175.510 0.384 0.000 1.203 217 N CA -0.179 53.023 53.050 0.252 0.000 0.945 217 N CB 2.175 40.743 38.487 0.135 0.000 1.616 217 N HN 0.996 nan 8.380 nan 0.000 0.505 218 T N -0.001 114.741 114.554 0.314 0.000 2.718 218 T HA 0.607 5.047 4.350 0.149 0.000 0.306 218 T C -1.988 172.885 174.700 0.288 0.000 1.485 218 T CA -0.683 61.635 62.100 0.364 0.000 0.997 218 T CB 0.837 69.856 68.868 0.252 0.000 1.504 218 T HN 0.534 nan 8.240 nan 0.000 0.497 219 I N 2.519 123.298 120.570 0.348 0.000 2.533 219 I HA 0.447 4.707 4.170 0.149 0.000 0.290 219 I C -1.594 174.845 176.117 0.536 0.000 1.056 219 I CA -0.972 60.533 61.300 0.341 0.000 1.057 219 I CB 2.036 40.145 38.000 0.182 0.000 1.240 219 I HN 0.593 nan 8.210 nan 0.000 0.423 220 Y N 7.301 127.798 120.300 0.329 0.000 2.360 220 Y HA 0.648 5.288 4.550 0.149 0.000 0.337 220 Y C -1.403 174.757 175.900 0.433 0.000 1.039 220 Y CA -1.559 56.755 58.100 0.358 0.000 1.109 220 Y CB 1.510 40.079 38.460 0.181 0.000 1.201 220 Y HN 0.424 nan 8.280 nan 0.000 0.458 221 F N 5.428 125.221 119.950 -0.261 0.000 2.569 221 F HA 0.679 5.295 4.527 0.148 0.000 0.312 221 F C -1.817 173.687 175.800 -0.493 0.000 1.109 221 F CA -0.877 56.967 58.000 -0.259 0.000 0.919 221 F CB 1.533 40.582 39.000 0.081 0.000 1.211 221 F HN 0.433 nan 8.300 nan 0.000 0.446 222 K N 3.439 123.162 120.400 -1.129 0.000 2.318 222 K HA 0.866 5.275 4.320 0.149 0.000 0.249 222 K C -0.921 174.906 176.600 -1.288 0.000 0.942 222 K CA -1.239 54.423 56.287 -1.041 0.000 0.808 222 K CB 2.263 34.438 32.500 -0.541 0.000 1.189 222 K HN 1.028 nan 8.250 nan 0.000 0.428 223 G N 1.659 109.901 108.800 -0.931 0.000 2.596 223 G HA2 0.406 4.456 3.960 0.149 0.000 0.296 223 G HA3 0.406 4.456 3.960 0.149 0.000 0.296 223 G C -1.931 172.880 174.900 -0.148 0.000 1.513 223 G CA -0.801 43.954 45.100 -0.574 0.000 0.851 223 G HN 0.351 nan 8.290 nan 0.000 0.548 224 L N 0.326 121.592 121.223 0.072 0.000 2.334 224 L HA 0.588 5.017 4.340 0.149 0.000 0.273 224 L C 0.026 177.040 176.870 0.240 0.000 1.013 224 L CA -0.884 54.008 54.840 0.087 0.000 0.816 224 L CB 1.729 43.825 42.059 0.061 0.000 1.278 224 L HN 0.670 nan 8.230 nan 0.000 0.431 225 W N 1.877 123.220 121.300 0.072 0.000 2.170 225 W HA 0.052 4.801 4.660 0.148 0.000 0.342 225 W C 1.464 177.991 176.519 0.013 0.000 1.294 225 W CA -0.212 57.090 57.345 -0.072 0.000 1.246 225 W CB 0.635 30.082 29.460 -0.021 0.000 1.156 225 W HN 0.578 nan 8.180 nan 0.000 0.572 226 K N 0.462 121.039 120.400 0.295 0.000 2.228 226 K HA -0.021 4.389 4.320 0.149 0.000 0.202 226 K C 0.208 176.885 176.600 0.128 0.000 1.051 226 K CA 0.941 57.340 56.287 0.186 0.000 0.960 226 K CB 0.072 32.669 32.500 0.163 0.000 0.743 226 K HN 0.251 nan 8.250 nan 0.000 0.458 227 S N 1.508 117.281 115.700 0.123 0.000 2.158 227 S HA 0.244 4.804 4.470 0.149 0.000 0.160 227 S C -1.359 173.232 174.600 -0.016 0.000 1.693 227 S CA -0.717 57.498 58.200 0.024 0.000 1.251 227 S CB 1.083 64.264 63.200 -0.032 0.000 1.153 227 S HN 0.163 nan 8.310 nan 0.000 0.439 228 K N 1.255 121.726 120.400 0.118 0.000 2.494 228 K HA 0.129 4.538 4.320 0.149 0.000 0.273 228 K C -0.394 176.266 176.600 0.099 0.000 0.970 228 K CA 0.444 56.867 56.287 0.227 0.000 0.963 228 K CB 0.249 32.893 32.500 0.239 0.000 0.913 228 K HN 0.282 nan 8.250 nan 0.000 0.502 229 F N 0.169 120.092 119.950 -0.045 0.000 2.368 229 F HA 0.159 4.765 4.527 0.131 0.000 0.315 229 F C 1.111 176.915 175.800 0.007 0.000 1.145 229 F CA -0.458 57.511 58.000 -0.052 0.000 1.095 229 F CB 1.380 40.338 39.000 -0.069 0.000 1.286 229 F HN 0.341 nan 8.300 nan 0.000 0.530 230 S N 1.479 117.288 115.700 0.181 0.000 2.462 230 S HA 0.387 4.947 4.470 0.149 0.000 0.294 230 S C -1.966 172.708 174.600 0.124 0.000 1.144 230 S CA -1.639 56.626 58.200 0.109 0.000 1.088 230 S CB 1.300 64.524 63.200 0.040 0.000 1.009 230 S HN 0.244 nan 8.310 nan 0.000 0.484 231 P HA -0.052 nan 4.420 nan 0.000 0.218 231 P C 0.727 178.068 177.300 0.070 0.000 1.149 231 P CA 1.002 64.151 63.100 0.081 0.000 0.817 231 P CB 0.122 31.857 31.700 0.059 0.000 0.785 232 E N -0.512 119.718 120.200 0.051 0.000 2.160 232 E HA -0.183 4.257 4.350 0.149 0.000 0.195 232 E C 1.200 177.822 176.600 0.036 0.000 0.991 232 E CA 1.234 57.653 56.400 0.031 0.000 0.810 232 E CB -0.705 29.000 29.700 0.008 0.000 0.742 232 E HN 0.451 nan 8.360 nan 0.000 0.466 233 N N -0.165 118.568 118.700 0.056 0.000 2.373 233 N HA -0.009 4.821 4.740 0.149 0.000 0.181 233 N C -0.345 175.309 175.510 0.239 0.000 1.082 233 N CA 0.211 53.306 53.050 0.075 0.000 0.885 233 N CB 0.575 39.064 38.487 0.004 0.000 0.977 233 N HN -0.113 nan 8.380 nan 0.000 0.462 234 T N 2.528 117.193 114.554 0.185 0.000 2.736 234 T HA 0.046 4.486 4.350 0.149 0.000 0.275 234 T C 0.814 175.611 174.700 0.161 0.000 0.962 234 T CA 0.154 62.357 62.100 0.172 0.000 1.214 234 T CB 0.379 69.311 68.868 0.106 0.000 0.904 234 T HN 0.090 nan 8.240 nan 0.000 0.529 235 R N 2.744 123.366 120.500 0.203 0.000 1.128 235 R HA 0.461 4.891 4.340 0.149 0.000 0.078 235 R C 0.284 176.647 176.300 0.105 0.000 0.715 235 R CA -0.483 55.719 56.100 0.170 0.000 2.061 235 R CB 0.103 30.545 30.300 0.235 0.000 0.798 235 R HN 0.268 nan 8.270 nan 0.000 0.757 236 K N 1.487 121.940 120.400 0.089 0.000 3.302 236 K HA 0.209 4.619 4.320 0.149 0.000 0.186 236 K C -1.076 175.558 176.600 0.056 0.000 1.232 236 K CA 0.032 56.358 56.287 0.065 0.000 0.756 236 K CB 0.799 33.334 32.500 0.059 0.000 1.076 236 K HN 0.453 nan 8.250 nan 0.000 0.544 237 E N 0.665 120.890 120.200 0.042 0.000 2.322 237 E HA 0.421 4.861 4.350 0.149 0.000 0.257 237 E C 0.009 176.639 176.600 0.050 0.000 1.155 237 E CA -1.065 55.346 56.400 0.019 0.000 0.936 237 E CB 0.779 30.447 29.700 -0.052 0.000 1.130 237 E HN 0.078 nan 8.360 nan 0.000 0.465 238 L N -0.619 120.636 121.223 0.055 0.000 2.322 238 L HA 0.493 4.923 4.340 0.149 0.000 0.279 238 L C -0.480 176.500 176.870 0.183 0.000 1.036 238 L CA -0.555 54.368 54.840 0.138 0.000 0.807 238 L CB -0.030 42.136 42.059 0.178 0.000 1.226 238 L HN 0.320 nan 8.230 nan 0.000 0.433 239 F N 2.522 122.522 119.950 0.084 0.000 2.384 239 F HA 0.465 5.079 4.527 0.145 0.000 0.338 239 F C -0.549 175.430 175.800 0.299 0.000 1.103 239 F CA -0.190 57.871 58.000 0.101 0.000 1.157 239 F CB 0.802 39.854 39.000 0.088 0.000 1.167 239 F HN 0.299 nan 8.300 nan 0.000 0.529 240 Y N 5.458 125.472 120.300 -0.478 0.000 2.841 240 Y HA 0.296 4.938 4.550 0.153 0.000 0.329 240 Y C 0.428 176.062 175.900 -0.442 0.000 1.062 240 Y CA -1.420 56.471 58.100 -0.348 0.000 1.281 240 Y CB -0.107 38.194 38.460 -0.264 0.000 1.147 240 Y HN 0.459 nan 8.280 nan 0.000 0.521 241 K N 0.556 120.884 120.400 -0.120 0.000 2.229 241 K HA 0.171 4.581 4.320 0.149 0.000 0.250 241 K C 1.229 177.788 176.600 -0.069 0.000 1.016 241 K CA 0.407 56.655 56.287 -0.065 0.000 0.866 241 K CB 0.635 33.168 32.500 0.054 0.000 1.028 241 K HN 0.539 nan 8.250 nan 0.000 0.514 242 A N 0.599 123.401 122.820 -0.029 0.000 1.902 242 A HA -0.139 4.271 4.320 0.149 0.000 0.217 242 A C 0.576 178.141 177.584 -0.032 0.000 1.181 242 A CA 1.550 53.571 52.037 -0.027 0.000 0.623 242 A CB -0.043 18.953 19.000 -0.007 0.000 0.818 242 A HN 0.771 nan 8.150 nan 0.000 0.443 243 D N -3.434 116.949 120.400 -0.027 0.000 2.470 243 D HA 0.429 5.159 4.640 0.149 0.000 0.233 243 D C 0.062 176.344 176.300 -0.030 0.000 1.372 243 D CA 0.685 54.664 54.000 -0.034 0.000 0.994 243 D CB 0.934 41.719 40.800 -0.024 0.000 1.377 243 D HN 0.321 nan 8.370 nan 0.000 0.586 244 G N 2.622 111.392 108.800 -0.050 0.000 3.655 244 G HA2 -0.135 3.914 3.960 0.149 0.000 0.219 244 G HA3 -0.135 3.914 3.960 0.149 0.000 0.219 244 G C 0.422 175.275 174.900 -0.077 0.000 0.933 244 G CA -0.003 45.072 45.100 -0.042 0.000 0.856 244 G HN 0.468 nan 8.290 nan 0.000 0.523 245 E N -0.194 119.930 120.200 -0.128 0.000 2.609 245 E HA -0.223 4.217 4.350 0.149 0.000 0.253 245 E C 0.028 176.483 176.600 -0.242 0.000 1.237 245 E CA 1.146 57.383 56.400 -0.271 0.000 0.720 245 E CB -1.155 28.324 29.700 -0.368 0.000 1.300 245 E HN 0.700 nan 8.360 nan 0.000 0.420 246 S N -0.726 114.945 115.700 -0.049 0.000 2.584 246 S HA 0.506 5.066 4.470 0.149 0.000 0.280 246 S C -1.597 173.068 174.600 0.108 0.000 1.162 246 S CA -0.363 57.861 58.200 0.040 0.000 0.951 246 S CB 2.109 65.311 63.200 0.003 0.000 1.108 246 S HN 0.279 nan 8.310 nan 0.000 0.464 247 c N 3.402 122.107 118.600 0.175 0.000 3.146 247 c HA 0.623 5.283 4.570 0.149 0.000 0.405 247 c C -0.600 173.592 174.090 0.170 0.000 1.012 247 c CA -0.352 56.083 56.329 0.177 0.000 1.217 247 c CB 1.217 43.879 42.510 0.253 0.000 1.599 247 c HN 0.886 nan 8.230 nan 0.000 0.567 248 S N 3.295 119.061 115.700 0.110 0.000 2.410 248 S HA 0.714 5.274 4.470 0.149 0.000 0.304 248 S C 0.129 174.768 174.600 0.065 0.000 1.095 248 S CA -0.149 58.104 58.200 0.088 0.000 1.089 248 S CB 0.934 64.173 63.200 0.065 0.000 0.968 248 S HN 1.027 nan 8.310 nan 0.000 0.480 249 A N 2.828 125.687 122.820 0.066 0.000 2.322 249 A HA 0.755 5.165 4.320 0.149 0.000 0.327 249 A C -0.001 177.601 177.584 0.030 0.000 1.134 249 A CA -0.755 51.295 52.037 0.022 0.000 0.831 249 A CB 0.956 19.946 19.000 -0.017 0.000 1.288 249 A HN 0.558 nan 8.150 nan 0.000 0.472 250 S N 1.193 116.904 115.700 0.017 0.000 2.473 250 S HA 0.310 4.870 4.470 0.149 0.000 0.312 250 S C -0.173 174.444 174.600 0.028 0.000 1.087 250 S CA -0.140 58.075 58.200 0.025 0.000 1.077 250 S CB -0.471 62.736 63.200 0.012 0.000 1.065 250 S HN 0.561 nan 8.310 nan 0.000 0.510 251 M N 4.203 123.831 119.600 0.047 0.000 2.162 251 M HA 0.349 4.918 4.480 0.149 0.000 0.356 251 M C -0.389 175.958 176.300 0.078 0.000 1.303 251 M CA 0.158 55.492 55.300 0.057 0.000 1.116 251 M CB 0.210 32.839 32.600 0.048 0.000 1.632 251 M HN 0.485 nan 8.290 nan 0.000 0.469 252 M N 4.428 124.057 119.600 0.050 0.000 2.144 252 M HA 0.270 4.840 4.480 0.149 0.000 0.356 252 M C -1.197 175.274 176.300 0.286 0.000 1.217 252 M CA -0.303 55.064 55.300 0.112 0.000 1.087 252 M CB 0.715 33.181 32.600 -0.222 0.000 1.609 252 M HN 0.467 nan 8.290 nan 0.000 0.467 253 Y N 2.073 122.492 120.300 0.199 0.000 2.352 253 Y HA 0.527 5.104 4.550 0.044 0.000 0.326 253 Y C -0.003 175.871 175.900 -0.044 0.000 1.166 253 Y CA 0.081 58.180 58.100 -0.002 0.000 1.182 253 Y CB 1.546 39.988 38.460 -0.029 0.000 1.216 253 Y HN 0.620 nan 8.280 nan 0.000 0.474 254 Q N 2.633 122.430 119.800 -0.004 0.000 2.844 254 Q HA 0.202 4.631 4.340 0.149 0.000 0.230 254 Q C -2.214 173.674 176.000 -0.186 0.000 1.005 254 Q CA -0.789 54.863 55.803 -0.253 0.000 1.020 254 Q CB 1.128 29.384 28.738 -0.804 0.000 1.920 254 Q HN 0.771 nan 8.270 nan 0.000 0.488 255 E N 2.302 122.408 120.200 -0.156 0.000 2.266 255 E HA 0.891 5.330 4.350 0.149 0.000 0.268 255 E C -0.577 175.913 176.600 -0.185 0.000 0.879 255 E CA -0.502 55.828 56.400 -0.117 0.000 0.762 255 E CB 2.502 32.144 29.700 -0.097 0.000 1.199 255 E HN 0.806 nan 8.360 nan 0.000 0.422 256 G N 1.821 110.470 108.800 -0.252 0.000 2.348 256 G HA2 0.280 4.329 3.960 0.149 0.000 0.296 256 G HA3 0.280 4.329 3.960 0.149 0.000 0.296 256 G C -1.692 172.811 174.900 -0.660 0.000 1.258 256 G CA -0.832 43.990 45.100 -0.464 0.000 0.868 256 G HN 0.628 nan 8.290 nan 0.000 0.488 257 K N -0.588 119.331 120.400 -0.802 0.000 2.263 257 K HA 0.760 5.170 4.320 0.149 0.000 0.272 257 K C -1.533 174.538 176.600 -0.881 0.000 1.033 257 K CA -0.465 55.435 56.287 -0.645 0.000 0.884 257 K CB 1.178 33.469 32.500 -0.349 0.000 1.107 257 K HN 0.213 nan 8.250 nan 0.000 0.460 258 F N 0.721 120.595 119.950 -0.126 0.000 2.599 258 F HA 0.447 5.061 4.527 0.145 0.000 0.311 258 F C 0.170 175.938 175.800 -0.053 0.000 1.076 258 F CA -1.231 56.704 58.000 -0.107 0.000 0.937 258 F CB 1.846 40.747 39.000 -0.166 0.000 1.282 258 F HN 0.305 nan 8.300 nan 0.000 0.460 259 R N 1.302 121.914 120.500 0.187 0.000 2.449 259 R HA 0.322 4.752 4.340 0.149 0.000 0.296 259 R C -1.368 175.037 176.300 0.175 0.000 1.047 259 R CA 0.042 56.222 56.100 0.134 0.000 1.018 259 R CB 0.428 30.790 30.300 0.102 0.000 0.962 259 R HN 0.715 nan 8.270 nan 0.000 0.428 260 Y N 1.443 121.740 120.300 -0.006 0.000 2.655 260 Y HA 0.604 5.245 4.550 0.151 0.000 0.336 260 Y C -1.357 174.524 175.900 -0.032 0.000 1.154 260 Y CA -1.212 56.865 58.100 -0.039 0.000 1.055 260 Y CB 1.775 40.206 38.460 -0.047 0.000 1.295 260 Y HN 0.542 nan 8.280 nan 0.000 0.465 261 R N 2.129 122.123 120.500 -0.843 0.000 2.739 261 R HA 0.411 4.841 4.340 0.149 0.000 0.266 261 R C -2.334 173.420 176.300 -0.910 0.000 1.044 261 R CA -0.738 54.943 56.100 -0.700 0.000 0.885 261 R CB 1.355 31.467 30.300 -0.314 0.000 1.260 261 R HN 0.851 nan 8.270 nan 0.000 0.477 262 R N 2.692 122.881 120.500 -0.519 0.000 2.310 262 R HA 0.545 4.974 4.340 0.149 0.000 0.324 262 R C -0.081 176.027 176.300 -0.319 0.000 0.955 262 R CA -0.584 55.291 56.100 -0.375 0.000 0.830 262 R CB 1.031 31.234 30.300 -0.161 0.000 1.154 262 R HN 0.528 nan 8.270 nan 0.000 0.458 263 V N 1.104 120.750 119.914 -0.447 0.000 3.420 263 V HA 0.723 4.932 4.120 0.149 0.000 0.295 263 V C 0.377 176.294 176.094 -0.294 0.000 1.201 263 V CA -0.960 61.032 62.300 -0.513 0.000 0.995 263 V CB 0.751 31.789 31.823 -1.308 0.000 1.244 263 V HN 0.815 nan 8.190 nan 0.000 0.466 264 A N -0.388 122.334 122.820 -0.164 0.000 2.616 264 A HA 0.197 4.607 4.320 0.149 0.000 0.234 264 A C 0.781 178.378 177.584 0.023 0.000 1.024 264 A CA 0.980 53.051 52.037 0.058 0.000 0.758 264 A CB -1.300 17.884 19.000 0.307 0.000 0.939 264 A HN 1.462 nan 8.150 nan 0.000 0.510 265 E N 0.158 120.377 120.200 0.033 0.000 2.660 265 E HA -0.191 4.249 4.350 0.149 0.000 0.260 265 E C 0.854 177.450 176.600 -0.008 0.000 1.122 265 E CA 1.948 58.362 56.400 0.025 0.000 0.755 265 E CB -2.078 27.653 29.700 0.051 0.000 1.345 265 E HN 2.377 nan 8.360 nan 0.000 0.421 266 G N -0.122 108.652 108.800 -0.042 0.000 2.323 266 G HA2 -0.355 3.694 3.960 0.149 0.000 0.292 266 G HA3 -0.355 3.694 3.960 0.149 0.000 0.292 266 G C 0.173 175.024 174.900 -0.083 0.000 1.040 266 G CA 0.546 45.608 45.100 -0.062 0.000 0.942 266 G HN 0.299 nan 8.290 nan 0.000 0.506 267 T N 0.946 115.414 114.554 -0.143 0.000 2.817 267 T HA 0.460 4.900 4.350 0.149 0.000 0.293 267 T C 0.531 175.090 174.700 -0.235 0.000 0.964 267 T CA -0.150 61.861 62.100 -0.148 0.000 1.085 267 T CB 1.118 69.892 68.868 -0.157 0.000 0.921 267 T HN 0.440 nan 8.240 nan 0.000 0.502 268 Q N 2.045 121.772 119.800 -0.121 0.000 2.256 268 Q HA 0.533 4.962 4.340 0.149 0.000 0.254 268 Q C -0.874 175.099 176.000 -0.045 0.000 0.916 268 Q CA -0.665 55.083 55.803 -0.092 0.000 0.932 268 Q CB 1.678 30.542 28.738 0.211 0.000 1.207 268 Q HN 0.343 nan 8.270 nan 0.000 0.426 269 V N 4.013 123.783 119.914 -0.240 0.000 2.495 269 V HA 0.511 4.720 4.120 0.149 0.000 0.298 269 V C -0.835 175.193 176.094 -0.109 0.000 1.031 269 V CA -0.800 61.413 62.300 -0.145 0.000 0.871 269 V CB 1.678 33.328 31.823 -0.288 0.000 0.988 269 V HN 0.573 nan 8.190 nan 0.000 0.432 270 L N 3.966 125.166 121.223 -0.039 0.000 2.455 270 L HA 0.698 5.128 4.340 0.149 0.000 0.264 270 L C -0.772 176.041 176.870 -0.095 0.000 0.968 270 L CA -0.214 54.546 54.840 -0.133 0.000 0.827 270 L CB 2.165 43.879 42.059 -0.574 0.000 1.317 270 L HN 0.794 nan 8.230 nan 0.000 0.407 271 E N 4.743 124.912 120.200 -0.051 0.000 2.176 271 E HA 0.553 4.993 4.350 0.149 0.000 0.267 271 E C -1.695 174.881 176.600 -0.040 0.000 0.893 271 E CA -0.613 55.791 56.400 0.006 0.000 0.761 271 E CB 1.207 30.953 29.700 0.078 0.000 1.133 271 E HN 0.765 nan 8.360 nan 0.000 0.409 272 L N 7.033 128.218 121.223 -0.063 0.000 2.356 272 L HA 0.442 4.871 4.340 0.149 0.000 0.264 272 L C -2.132 174.788 176.870 0.084 0.000 1.029 272 L CA -2.169 52.578 54.840 -0.155 0.000 0.897 272 L CB 0.911 42.676 42.059 -0.490 0.000 1.256 272 L HN 0.402 nan 8.230 nan 0.000 0.444 273 P HA 0.061 nan 4.420 nan 0.000 0.268 273 P C -0.736 176.715 177.300 0.251 0.000 1.208 273 P CA 0.176 63.426 63.100 0.250 0.000 0.777 273 P CB 0.748 32.576 31.700 0.213 0.000 0.875 274 F N 0.736 120.866 119.950 0.300 0.000 2.457 274 F HA 0.296 4.915 4.527 0.152 0.000 0.330 274 F C 2.082 178.001 175.800 0.199 0.000 1.069 274 F CA -0.432 57.740 58.000 0.287 0.000 1.009 274 F CB 0.701 39.846 39.000 0.241 0.000 1.276 274 F HN 0.196 nan 8.300 nan 0.000 0.492 275 K N 1.479 122.094 120.400 0.358 0.000 2.044 275 K HA -0.077 4.332 4.320 0.149 0.000 0.210 275 K C 1.239 177.953 176.600 0.190 0.000 1.049 275 K CA 1.327 57.743 56.287 0.215 0.000 0.927 275 K CB -0.752 31.844 32.500 0.161 0.000 0.713 275 K HN 0.733 nan 8.250 nan 0.000 0.443 276 G N 0.605 109.526 108.800 0.202 0.000 2.924 276 G HA2 -0.037 4.013 3.960 0.149 0.000 0.273 276 G HA3 -0.037 4.013 3.960 0.149 0.000 0.273 276 G C -0.202 174.811 174.900 0.188 0.000 0.734 276 G CA 0.070 45.261 45.100 0.150 0.000 2.065 276 G HN 0.318 nan 8.290 nan 0.000 0.580 277 D N 1.462 121.965 120.400 0.171 0.000 2.360 277 D HA -0.258 4.471 4.640 0.149 0.000 0.192 277 D C 1.858 178.252 176.300 0.157 0.000 1.025 277 D CA 2.056 56.155 54.000 0.166 0.000 0.903 277 D CB 0.162 41.033 40.800 0.118 0.000 0.900 277 D HN 0.574 nan 8.370 nan 0.000 0.452 278 D N -0.355 120.120 120.400 0.125 0.000 2.309 278 D HA -0.077 4.652 4.640 0.149 0.000 0.212 278 D C 0.497 176.869 176.300 0.119 0.000 0.968 278 D CA 0.620 54.681 54.000 0.102 0.000 0.882 278 D CB -0.133 40.708 40.800 0.067 0.000 0.918 278 D HN 0.329 nan 8.370 nan 0.000 0.503 279 I N 0.196 120.870 120.570 0.172 0.000 2.474 279 I HA 0.380 4.640 4.170 0.149 0.000 0.294 279 I C 0.155 176.488 176.117 0.360 0.000 1.005 279 I CA -0.726 60.689 61.300 0.191 0.000 1.113 279 I CB 2.164 40.251 38.000 0.145 0.000 1.289 279 I HN -0.078 nan 8.210 nan 0.000 0.436 280 T N 2.663 117.428 114.554 0.352 0.000 2.804 280 T HA 0.690 5.129 4.350 0.149 0.000 0.290 280 T C -0.742 174.263 174.700 0.509 0.000 1.099 280 T CA -0.903 61.481 62.100 0.473 0.000 1.011 280 T CB 2.118 71.158 68.868 0.287 0.000 1.291 280 T HN 0.609 nan 8.240 nan 0.000 0.523 281 M N 2.581 122.469 119.600 0.481 0.000 2.007 281 M HA 0.573 5.143 4.480 0.149 0.000 0.285 281 M C -1.880 174.610 176.300 0.317 0.000 0.893 281 M CA -0.631 54.949 55.300 0.466 0.000 0.925 281 M CB 0.995 33.969 32.600 0.624 0.000 1.568 281 M HN 0.547 nan 8.290 nan 0.000 0.414 282 V N 5.857 125.954 119.914 0.305 0.000 2.607 282 V HA 0.540 4.750 4.120 0.149 0.000 0.289 282 V C 0.019 176.324 176.094 0.351 0.000 1.053 282 V CA -0.476 61.972 62.300 0.247 0.000 0.996 282 V CB 1.314 33.238 31.823 0.168 0.000 0.995 282 V HN 0.864 nan 8.190 nan 0.000 0.476 283 L N 3.575 124.970 121.223 0.285 0.000 2.327 283 L HA 0.816 5.246 4.340 0.149 0.000 0.258 283 L C -1.206 175.867 176.870 0.340 0.000 1.024 283 L CA -0.914 54.146 54.840 0.368 0.000 0.825 283 L CB 2.229 44.456 42.059 0.279 0.000 1.386 283 L HN 0.326 nan 8.230 nan 0.000 0.417 284 I N 1.915 122.713 120.570 0.379 0.000 2.548 284 I HA 0.436 4.695 4.170 0.149 0.000 0.287 284 I C -1.338 174.936 176.117 0.261 0.000 1.103 284 I CA -0.099 61.373 61.300 0.286 0.000 1.049 284 I CB 2.286 40.474 38.000 0.314 0.000 1.232 284 I HN 0.390 nan 8.210 nan 0.000 0.429 285 L N 9.569 130.885 121.223 0.156 0.000 2.325 285 L HA 0.757 5.187 4.340 0.149 0.000 0.281 285 L C -2.585 174.292 176.870 0.012 0.000 1.004 285 L CA -1.682 53.184 54.840 0.043 0.000 0.823 285 L CB 1.641 43.561 42.059 -0.230 0.000 1.236 285 L HN 0.254 nan 8.230 nan 0.000 0.415 286 P HA 0.250 nan 4.420 nan 0.000 0.277 286 P C -1.508 175.782 177.300 -0.016 0.000 1.240 286 P CA -0.667 62.445 63.100 0.020 0.000 0.798 286 P CB 0.442 32.171 31.700 0.048 0.000 0.979 287 K N 2.134 122.526 120.400 -0.013 0.000 2.414 287 K HA 0.146 4.556 4.320 0.149 0.000 0.272 287 K C -2.056 174.533 176.600 -0.018 0.000 0.993 287 K CA -1.136 55.138 56.287 -0.021 0.000 0.964 287 K CB -1.159 31.335 32.500 -0.011 0.000 0.925 287 K HN 0.264 nan 8.250 nan 0.000 0.487 288 P HA -0.317 nan 4.420 nan 0.000 0.016 288 P C -0.213 177.083 177.300 -0.008 0.000 0.543 288 P CA 1.732 64.822 63.100 -0.017 0.000 1.031 288 P CB -0.739 30.958 31.700 -0.005 0.000 1.897 289 E N -0.318 119.870 120.200 -0.019 0.000 4.540 289 E HA -0.389 4.051 4.350 0.149 0.000 0.175 289 E C 0.294 176.895 176.600 0.002 0.000 1.236 289 E CA 1.771 58.162 56.400 -0.015 0.000 2.396 289 E CB -1.412 28.281 29.700 -0.011 0.000 1.797 289 E HN 0.187 nan 8.360 nan 0.000 0.437 290 K N 1.275 121.678 120.400 0.005 0.000 3.698 290 K HA -0.158 4.252 4.320 0.149 0.000 0.272 290 K C -0.618 175.997 176.600 0.026 0.000 0.805 290 K CA 1.393 57.689 56.287 0.015 0.000 0.610 290 K CB -1.538 30.971 32.500 0.016 0.000 1.713 290 K HN 0.411 nan 8.250 nan 0.000 0.442 291 S N -0.495 115.218 115.700 0.022 0.000 4.031 291 S HA -0.202 4.358 4.470 0.149 0.000 0.685 291 S C 1.059 175.690 174.600 0.052 0.000 0.953 291 S CA 0.313 58.530 58.200 0.030 0.000 1.240 291 S CB -0.242 62.973 63.200 0.026 0.000 1.832 291 S HN 0.481 nan 8.310 nan 0.000 0.446 292 L N 6.047 127.303 121.223 0.056 0.000 2.079 292 L HA -0.037 4.393 4.340 0.149 0.000 0.210 292 L C 2.341 179.269 176.870 0.096 0.000 1.081 292 L CA 3.025 57.917 54.840 0.088 0.000 0.752 292 L CB -1.262 40.847 42.059 0.084 0.000 0.896 292 L HN 0.910 nan 8.230 nan 0.000 0.433 293 A N -0.276 122.585 122.820 0.069 0.000 1.859 293 A HA -0.288 4.121 4.320 0.149 0.000 0.217 293 A C 2.324 179.950 177.584 0.069 0.000 1.198 293 A CA 2.340 54.414 52.037 0.062 0.000 0.629 293 A CB -0.600 18.421 19.000 0.036 0.000 0.830 293 A HN 0.546 nan 8.150 nan 0.000 0.446 294 K N -0.611 119.826 120.400 0.061 0.000 2.057 294 K HA -0.071 4.338 4.320 0.149 0.000 0.207 294 K C 1.765 178.420 176.600 0.092 0.000 1.049 294 K CA 1.453 57.779 56.287 0.064 0.000 0.931 294 K CB -0.407 32.126 32.500 0.055 0.000 0.714 294 K HN 0.314 nan 8.250 nan 0.000 0.440 295 V N 1.443 121.423 119.914 0.111 0.000 2.809 295 V HA -0.177 4.033 4.120 0.149 0.000 0.256 295 V C 2.081 178.280 176.094 0.175 0.000 1.080 295 V CA 1.507 63.898 62.300 0.153 0.000 1.102 295 V CB -0.354 31.568 31.823 0.164 0.000 0.705 295 V HN 0.332 nan 8.190 nan 0.000 0.475 296 E N 0.159 120.457 120.200 0.163 0.000 2.076 296 E HA -0.159 4.280 4.350 0.149 0.000 0.190 296 E C 2.237 178.938 176.600 0.168 0.000 0.979 296 E CA 0.838 57.358 56.400 0.200 0.000 0.807 296 E CB 0.056 29.872 29.700 0.193 0.000 0.761 296 E HN 0.538 nan 8.360 nan 0.000 0.454 297 K N 0.595 121.065 120.400 0.116 0.000 2.148 297 K HA -0.169 4.241 4.320 0.149 0.000 0.204 297 K C 2.003 178.651 176.600 0.080 0.000 1.050 297 K CA 1.419 57.757 56.287 0.085 0.000 0.942 297 K CB -0.058 32.475 32.500 0.056 0.000 0.724 297 K HN 0.247 nan 8.250 nan 0.000 0.446 298 E N 1.284 121.536 120.200 0.087 0.000 2.409 298 E HA -0.095 4.344 4.350 0.149 0.000 0.198 298 E C 0.385 177.005 176.600 0.034 0.000 1.024 298 E CA 0.115 56.554 56.400 0.065 0.000 0.861 298 E CB -0.077 29.675 29.700 0.088 0.000 0.788 298 E HN 0.163 nan 8.360 nan 0.000 0.521 299 L N 1.649 122.908 121.223 0.060 0.000 2.473 299 L HA 0.116 4.545 4.340 0.149 0.000 0.265 299 L C 0.183 177.043 176.870 -0.017 0.000 1.243 299 L CA 1.031 55.884 54.840 0.021 0.000 0.822 299 L CB 0.404 42.526 42.059 0.105 0.000 1.101 299 L HN 0.345 nan 8.230 nan 0.000 0.507 300 T N -2.706 111.811 114.554 -0.061 0.000 3.013 300 T HA 0.110 4.550 4.350 0.149 0.000 0.359 300 T C -2.520 172.115 174.700 -0.108 0.000 1.845 300 T CA -0.912 61.149 62.100 -0.064 0.000 1.075 300 T CB 1.087 69.902 68.868 -0.087 0.000 1.727 300 T HN 0.203 nan 8.240 nan 0.000 0.503 301 P HA -0.039 nan 4.420 nan 0.000 0.225 301 P C 1.215 178.436 177.300 -0.132 0.000 1.148 301 P CA 0.920 63.962 63.100 -0.098 0.000 0.779 301 P CB 0.216 31.878 31.700 -0.063 0.000 0.780 302 E N -0.624 119.495 120.200 -0.135 0.000 2.030 302 E HA -0.047 4.393 4.350 0.149 0.000 0.189 302 E C 2.173 178.622 176.600 -0.251 0.000 0.974 302 E CA 0.776 57.090 56.400 -0.142 0.000 0.807 302 E CB -1.281 28.356 29.700 -0.105 0.000 0.771 302 E HN 0.027 nan 8.360 nan 0.000 0.451 303 V N 2.387 122.090 119.914 -0.352 0.000 2.317 303 V HA -0.266 3.943 4.120 0.149 0.000 0.251 303 V C 2.535 178.079 176.094 -0.917 0.000 1.065 303 V CA 1.576 63.461 62.300 -0.692 0.000 1.049 303 V CB -0.554 30.861 31.823 -0.680 0.000 0.651 303 V HN 0.185 nan 8.190 nan 0.000 0.450 304 L N -0.804 120.080 121.223 -0.565 0.000 1.961 304 L HA -0.233 4.197 4.340 0.149 0.000 0.209 304 L C 2.697 179.443 176.870 -0.207 0.000 1.075 304 L CA 2.170 56.759 54.840 -0.417 0.000 0.749 304 L CB -0.434 41.448 42.059 -0.295 0.000 0.890 304 L HN 0.345 nan 8.230 nan 0.000 0.433 305 Q N 0.348 120.056 119.800 -0.153 0.000 2.133 305 Q HA -0.331 4.098 4.340 0.149 0.000 0.208 305 Q C 1.928 177.928 176.000 0.000 0.000 0.991 305 Q CA 2.438 58.206 55.803 -0.060 0.000 0.867 305 Q CB -0.313 28.396 28.738 -0.047 0.000 0.911 305 Q HN 0.508 nan 8.270 nan 0.000 0.417 306 E N -1.016 119.160 120.200 -0.040 0.000 2.097 306 E HA -0.226 4.214 4.350 0.149 0.000 0.196 306 E C 1.752 178.474 176.600 0.204 0.000 1.000 306 E CA 1.371 57.795 56.400 0.039 0.000 0.804 306 E CB -0.425 29.256 29.700 -0.032 0.000 0.740 306 E HN 0.612 nan 8.360 nan 0.000 0.454 307 W N 0.682 121.961 121.300 -0.034 0.000 2.329 307 W HA -0.197 4.554 4.660 0.151 0.000 0.324 307 W C 2.352 178.846 176.519 -0.042 0.000 1.222 307 W CA 0.277 57.596 57.345 -0.044 0.000 1.270 307 W CB -0.354 29.067 29.460 -0.064 0.000 1.167 307 W HN 0.133 nan 8.180 nan 0.000 0.467 308 L N 0.206 121.557 121.223 0.214 0.000 2.137 308 L HA -0.284 4.146 4.340 0.149 0.000 0.213 308 L C 1.814 178.740 176.870 0.093 0.000 1.085 308 L CA 1.251 56.155 54.840 0.107 0.000 0.760 308 L CB -0.908 41.183 42.059 0.053 0.000 0.893 308 L HN 0.071 nan 8.230 nan 0.000 0.434 309 D N 0.062 120.523 120.400 0.101 0.000 2.123 309 D HA -0.131 4.599 4.640 0.149 0.000 0.200 309 D C 1.840 178.186 176.300 0.076 0.000 0.976 309 D CA 1.007 55.059 54.000 0.086 0.000 0.831 309 D CB -0.083 40.767 40.800 0.083 0.000 0.974 309 D HN 0.448 nan 8.370 nan 0.000 0.469 310 E N 0.297 120.549 120.200 0.087 0.000 2.516 310 E HA 0.020 4.460 4.350 0.149 0.000 0.199 310 E C 0.288 176.905 176.600 0.028 0.000 1.069 310 E CA 0.006 56.441 56.400 0.059 0.000 0.876 310 E CB 0.159 29.900 29.700 0.068 0.000 0.843 310 E HN 0.300 nan 8.360 nan 0.000 0.530 311 L N 1.812 123.055 121.223 0.034 0.000 2.331 311 L HA 0.241 4.671 4.340 0.149 0.000 0.278 311 L C 0.188 177.087 176.870 0.048 0.000 1.106 311 L CA -0.298 54.559 54.840 0.029 0.000 0.824 311 L CB 0.607 42.689 42.059 0.038 0.000 1.142 311 L HN -0.062 nan 8.230 nan 0.000 0.443 312 E N 2.448 122.683 120.200 0.058 0.000 2.336 312 E HA 0.286 4.726 4.350 0.149 0.000 0.267 312 E C -0.953 175.685 176.600 0.064 0.000 0.906 312 E CA -0.661 55.772 56.400 0.054 0.000 0.781 312 E CB 1.363 31.089 29.700 0.044 0.000 1.261 312 E HN 0.392 nan 8.360 nan 0.000 0.436 313 E N 2.256 122.478 120.200 0.038 0.000 2.413 313 E HA 0.155 4.594 4.350 0.149 0.000 0.263 313 E C -0.245 176.361 176.600 0.009 0.000 1.015 313 E CA 0.497 56.907 56.400 0.017 0.000 0.916 313 E CB 0.683 30.374 29.700 -0.016 0.000 0.947 313 E HN 0.403 nan 8.360 nan 0.000 0.440 314 M N 2.092 121.683 119.600 -0.014 0.000 2.534 314 M HA 0.247 4.817 4.480 0.149 0.000 0.280 314 M C -1.620 174.616 176.300 -0.107 0.000 1.217 314 M CA -0.937 54.338 55.300 -0.040 0.000 0.893 314 M CB 2.376 34.972 32.600 -0.007 0.000 1.730 314 M HN 0.494 nan 8.290 nan 0.000 0.483 315 M N 5.130 124.657 119.600 -0.121 0.000 2.180 315 M HA 0.651 5.220 4.480 0.149 0.000 0.350 315 M C -1.563 174.650 176.300 -0.145 0.000 1.125 315 M CA -0.372 54.836 55.300 -0.153 0.000 1.031 315 M CB 0.708 33.228 32.600 -0.133 0.000 1.623 315 M HN 0.500 nan 8.290 nan 0.000 0.451 316 L N 3.555 124.693 121.223 -0.141 0.000 2.654 316 L HA 0.738 5.168 4.340 0.149 0.000 0.257 316 L C -1.648 175.179 176.870 -0.071 0.000 1.093 316 L CA -1.010 53.753 54.840 -0.128 0.000 0.903 316 L CB 0.483 42.398 42.059 -0.240 0.000 1.520 316 L HN 0.396 nan 8.230 nan 0.000 0.402 317 V N 0.987 120.873 119.914 -0.046 0.000 2.481 317 V HA 0.719 4.928 4.120 0.149 0.000 0.286 317 V C -0.027 176.064 176.094 -0.005 0.000 1.042 317 V CA -0.504 61.782 62.300 -0.024 0.000 0.928 317 V CB 1.723 33.558 31.823 0.020 0.000 0.986 317 V HN 0.533 nan 8.190 nan 0.000 0.462 318 V N 4.331 124.205 119.914 -0.068 0.000 2.656 318 V HA 0.523 4.733 4.120 0.149 0.000 0.307 318 V C -0.955 175.116 176.094 -0.039 0.000 1.051 318 V CA -0.651 61.642 62.300 -0.011 0.000 0.893 318 V CB 2.002 33.748 31.823 -0.129 0.000 0.999 318 V HN 0.974 nan 8.190 nan 0.000 0.426 319 H N 3.797 122.970 119.070 0.172 0.000 2.637 319 H HA 0.821 5.455 4.556 0.130 0.000 0.363 319 H C -0.527 174.852 175.328 0.085 0.000 1.131 319 H CA -0.515 55.578 56.048 0.076 0.000 1.183 319 H CB 2.007 31.740 29.762 -0.049 0.000 1.637 319 H HN 0.541 nan 8.280 nan 0.000 0.531 320 M N 2.679 122.365 119.600 0.143 0.000 2.373 320 M HA 0.259 4.829 4.480 0.149 0.000 0.290 320 M C -2.970 173.355 176.300 0.042 0.000 1.143 320 M CA -1.581 53.746 55.300 0.044 0.000 0.949 320 M CB 2.993 35.522 32.600 -0.119 0.000 1.756 320 M HN 0.389 nan 8.290 nan 0.000 0.494 321 P HA 0.422 nan 4.420 nan 0.000 0.278 321 P C -1.368 175.977 177.300 0.076 0.000 1.258 321 P CA -0.536 62.631 63.100 0.111 0.000 0.811 321 P CB 0.663 32.428 31.700 0.109 0.000 1.063 322 R N 1.185 121.668 120.500 -0.028 0.000 2.490 322 R HA 0.635 5.065 4.340 0.149 0.000 0.278 322 R C -0.354 175.912 176.300 -0.057 0.000 1.069 322 R CA 0.007 56.012 56.100 -0.159 0.000 1.080 322 R CB 0.072 30.304 30.300 -0.115 0.000 1.030 322 R HN 0.526 nan 8.270 nan 0.000 0.491 323 F N -1.434 118.463 119.950 -0.090 0.000 2.678 323 F HA 0.539 5.155 4.527 0.148 0.000 0.308 323 F C -1.270 174.423 175.800 -0.179 0.000 1.118 323 F CA -1.339 56.584 58.000 -0.128 0.000 0.959 323 F CB 1.563 40.484 39.000 -0.131 0.000 1.305 323 F HN 0.334 nan 8.300 nan 0.000 0.443 324 R N 4.171 124.725 120.500 0.089 0.000 2.514 324 R HA 0.789 5.218 4.340 0.149 0.000 0.296 324 R C -1.849 174.423 176.300 -0.047 0.000 1.012 324 R CA -0.738 55.322 56.100 -0.066 0.000 0.897 324 R CB 1.776 32.034 30.300 -0.070 0.000 1.184 324 R HN 0.969 nan 8.270 nan 0.000 0.440 325 I N 1.334 121.814 120.570 -0.150 0.000 2.582 325 I HA 0.563 4.822 4.170 0.149 0.000 0.292 325 I C -0.940 175.145 176.117 -0.054 0.000 1.066 325 I CA -0.880 60.357 61.300 -0.106 0.000 1.053 325 I CB 2.289 40.209 38.000 -0.134 0.000 1.241 325 I HN 0.550 nan 8.210 nan 0.000 0.421 326 E N 3.505 123.738 120.200 0.056 0.000 2.248 326 E HA 0.650 5.090 4.350 0.149 0.000 0.267 326 E C -1.909 174.736 176.600 0.075 0.000 0.877 326 E CA -0.579 55.895 56.400 0.123 0.000 0.759 326 E CB 2.924 32.702 29.700 0.130 0.000 1.182 326 E HN 0.684 nan 8.360 nan 0.000 0.418 327 D N 0.535 120.957 120.400 0.037 0.000 2.977 327 D HA 0.619 5.348 4.640 0.149 0.000 0.220 327 D C -1.157 174.946 176.300 -0.328 0.000 1.267 327 D CA -0.155 53.770 54.000 -0.124 0.000 0.884 327 D CB 1.902 42.628 40.800 -0.124 0.000 1.667 327 D HN 0.652 nan 8.370 nan 0.000 0.536 328 G N 0.751 109.342 108.800 -0.348 0.000 2.612 328 G HA2 0.785 4.835 3.960 0.149 0.000 0.298 328 G HA3 0.785 4.835 3.960 0.149 0.000 0.298 328 G C -1.391 173.418 174.900 -0.151 0.000 1.336 328 G CA -0.735 44.190 45.100 -0.293 0.000 0.953 328 G HN 0.308 nan 8.290 nan 0.000 0.482 329 F N -1.565 118.551 119.950 0.277 0.000 2.900 329 F HA 0.750 5.368 4.527 0.150 0.000 0.321 329 F C -0.768 175.257 175.800 0.375 0.000 1.160 329 F CA -2.495 55.685 58.000 0.301 0.000 0.890 329 F CB 1.232 40.382 39.000 0.250 0.000 1.334 329 F HN 0.530 nan 8.300 nan 0.000 0.459 330 S N 1.210 117.191 115.700 0.468 0.000 2.420 330 S HA 0.527 5.087 4.470 0.149 0.000 0.313 330 S C 0.853 175.469 174.600 0.028 0.000 1.079 330 S CA -0.624 57.652 58.200 0.127 0.000 1.104 330 S CB 0.133 63.369 63.200 0.061 0.000 0.969 330 S HN 0.705 nan 8.310 nan 0.000 0.471 331 L N 4.723 125.954 121.223 0.012 0.000 2.079 331 L HA -0.131 4.299 4.340 0.149 0.000 0.210 331 L C 2.597 179.482 176.870 0.025 0.000 1.081 331 L CA 1.190 56.052 54.840 0.037 0.000 0.752 331 L CB -0.416 41.779 42.059 0.225 0.000 0.896 331 L HN 0.700 nan 8.230 nan 0.000 0.433 332 K N 0.454 120.796 120.400 -0.098 0.000 1.987 332 K HA -0.383 4.027 4.320 0.149 0.000 0.232 332 K C 1.998 178.492 176.600 -0.177 0.000 1.034 332 K CA 2.588 58.651 56.287 -0.374 0.000 1.013 332 K CB -0.336 31.822 32.500 -0.571 0.000 0.736 332 K HN 0.257 nan 8.250 nan 0.000 0.446 333 E N -0.451 119.668 120.200 -0.135 0.000 2.108 333 E HA -0.302 4.138 4.350 0.149 0.000 0.203 333 E C 2.214 178.788 176.600 -0.043 0.000 1.022 333 E CA 1.874 58.229 56.400 -0.074 0.000 0.823 333 E CB 0.076 29.748 29.700 -0.047 0.000 0.744 333 E HN 0.355 nan 8.360 nan 0.000 0.456 334 Q N -0.093 119.685 119.800 -0.036 0.000 2.020 334 Q HA -0.094 4.336 4.340 0.149 0.000 0.198 334 Q C 2.562 178.572 176.000 0.016 0.000 0.974 334 Q CA 0.902 56.676 55.803 -0.047 0.000 0.829 334 Q CB -0.344 28.320 28.738 -0.122 0.000 0.894 334 Q HN 0.411 nan 8.270 nan 0.000 0.433 335 L N 0.894 122.167 121.223 0.082 0.000 2.261 335 L HA -0.236 4.194 4.340 0.149 0.000 0.216 335 L C 2.438 179.346 176.870 0.063 0.000 1.114 335 L CA 1.118 55.996 54.840 0.063 0.000 0.777 335 L CB -0.312 41.798 42.059 0.085 0.000 0.910 335 L HN 0.310 nan 8.230 nan 0.000 0.440 336 Q N -0.765 119.094 119.800 0.099 0.000 2.107 336 Q HA -0.157 4.272 4.340 0.149 0.000 0.195 336 Q C 1.846 177.860 176.000 0.023 0.000 0.964 336 Q CA 0.849 56.709 55.803 0.095 0.000 0.833 336 Q CB -0.052 28.747 28.738 0.101 0.000 0.910 336 Q HN 0.351 nan 8.270 nan 0.000 0.465 337 D N 0.661 121.066 120.400 0.007 0.000 2.172 337 D HA -0.183 4.546 4.640 0.149 0.000 0.196 337 D C 1.769 178.070 176.300 0.003 0.000 0.999 337 D CA 1.245 55.242 54.000 -0.005 0.000 0.856 337 D CB 0.097 40.887 40.800 -0.017 0.000 0.934 337 D HN 0.247 nan 8.370 nan 0.000 0.453 338 M N -1.554 118.048 119.600 0.003 0.000 2.319 338 M HA 0.016 4.586 4.480 0.149 0.000 0.265 338 M C 1.629 177.885 176.300 -0.073 0.000 1.068 338 M CA 1.466 56.757 55.300 -0.015 0.000 1.118 338 M CB 0.533 33.100 32.600 -0.055 0.000 1.395 338 M HN 0.217 nan 8.290 nan 0.000 0.435 339 G N -0.026 108.726 108.800 -0.080 0.000 2.613 339 G HA2 -0.095 3.955 3.960 0.149 0.000 0.199 339 G HA3 -0.095 3.955 3.960 0.149 0.000 0.199 339 G C -0.006 174.821 174.900 -0.122 0.000 0.991 339 G CA -0.640 44.399 45.100 -0.101 0.000 0.756 339 G HN 0.319 nan 8.290 nan 0.000 0.515 340 L N 3.400 124.545 121.223 -0.131 0.000 2.466 340 L HA 0.418 4.848 4.340 0.149 0.000 0.248 340 L C 1.846 178.689 176.870 -0.046 0.000 1.240 340 L CA -0.435 54.312 54.840 -0.155 0.000 1.180 340 L CB 0.360 42.271 42.059 -0.246 0.000 1.413 340 L HN 0.159 nan 8.230 nan 0.000 0.406 341 V N -1.072 118.829 119.914 -0.021 0.000 2.341 341 V HA -0.053 4.157 4.120 0.149 0.000 0.240 341 V C 1.702 177.815 176.094 0.032 0.000 1.035 341 V CA 0.877 63.219 62.300 0.069 0.000 1.033 341 V CB -0.542 31.305 31.823 0.040 0.000 0.678 341 V HN 0.448 nan 8.190 nan 0.000 0.464 342 D N 0.902 121.278 120.400 -0.040 0.000 2.158 342 D HA -0.177 4.552 4.640 0.149 0.000 0.197 342 D C 2.076 178.333 176.300 -0.072 0.000 0.995 342 D CA 1.521 55.494 54.000 -0.045 0.000 0.846 342 D CB -0.437 40.325 40.800 -0.062 0.000 0.941 342 D HN 0.378 nan 8.370 nan 0.000 0.456 343 L N -0.649 120.445 121.223 -0.215 0.000 2.187 343 L HA -0.172 4.257 4.340 0.149 0.000 0.213 343 L C 1.303 178.044 176.870 -0.215 0.000 1.100 343 L CA 1.003 55.656 54.840 -0.311 0.000 0.765 343 L CB -0.052 41.658 42.059 -0.582 0.000 0.904 343 L HN 0.030 nan 8.230 nan 0.000 0.437 344 F N -1.519 118.493 119.950 0.104 0.000 2.656 344 F HA 0.130 4.746 4.527 0.149 0.000 0.291 344 F C 1.530 177.424 175.800 0.158 0.000 1.122 344 F CA -0.373 57.717 58.000 0.149 0.000 1.427 344 F CB -0.346 38.712 39.000 0.095 0.000 1.125 344 F HN -0.205 nan 8.300 nan 0.000 0.583 345 S N 2.900 118.730 115.700 0.216 0.000 2.481 345 S HA 0.113 4.673 4.470 0.149 0.000 0.276 345 S C -1.654 172.902 174.600 -0.074 0.000 1.247 345 S CA -0.796 57.432 58.200 0.048 0.000 1.053 345 S CB 1.068 64.276 63.200 0.014 0.000 0.925 345 S HN -0.065 nan 8.310 nan 0.000 0.491 346 P HA -0.047 nan 4.420 nan 0.000 0.223 346 P C 0.645 177.786 177.300 -0.265 0.000 1.151 346 P CA 0.809 63.491 63.100 -0.697 0.000 0.787 346 P CB 0.228 31.271 31.700 -1.094 0.000 0.788 347 E N -0.620 119.474 120.200 -0.176 0.000 2.170 347 E HA -0.024 4.416 4.350 0.149 0.000 0.191 347 E C 1.657 178.221 176.600 -0.061 0.000 0.981 347 E CA 0.991 57.330 56.400 -0.100 0.000 0.830 347 E CB -0.297 29.354 29.700 -0.082 0.000 0.775 347 E HN 0.240 nan 8.360 nan 0.000 0.470 348 K N 0.516 120.888 120.400 -0.048 0.000 2.370 348 K HA 0.159 4.569 4.320 0.149 0.000 0.194 348 K C 0.214 176.800 176.600 -0.023 0.000 1.070 348 K CA 0.273 56.541 56.287 -0.031 0.000 0.998 348 K CB 0.629 33.113 32.500 -0.027 0.000 0.911 348 K HN 0.052 nan 8.250 nan 0.000 0.533 349 S N 2.658 118.355 115.700 -0.004 0.000 2.571 349 S HA 0.048 4.607 4.470 0.149 0.000 0.297 349 S C 0.005 174.601 174.600 -0.006 0.000 1.234 349 S CA -0.120 58.086 58.200 0.010 0.000 1.120 349 S CB 0.169 63.423 63.200 0.089 0.000 0.923 349 S HN -0.062 nan 8.310 nan 0.000 0.504 350 K N 3.624 124.006 120.400 -0.030 0.000 2.244 350 K HA 0.313 4.722 4.320 0.149 0.000 0.263 350 K C -0.973 175.594 176.600 -0.055 0.000 1.103 350 K CA -0.398 55.866 56.287 -0.039 0.000 0.966 350 K CB 0.504 32.979 32.500 -0.041 0.000 1.429 350 K HN 0.555 nan 8.250 nan 0.000 0.434 351 L N 4.712 125.901 121.223 -0.058 0.000 2.825 351 L HA 0.282 4.712 4.340 0.149 0.000 0.236 351 L C -1.705 175.094 176.870 -0.118 0.000 1.301 351 L CA -1.757 53.025 54.840 -0.096 0.000 0.977 351 L CB 1.169 43.177 42.059 -0.084 0.000 1.300 351 L HN 0.206 nan 8.230 nan 0.000 0.486 352 P HA -0.131 nan 4.420 nan 0.000 0.218 352 P C 1.666 178.887 177.300 -0.132 0.000 1.146 352 P CA 1.138 64.178 63.100 -0.099 0.000 0.813 352 P CB 0.381 32.033 31.700 -0.080 0.000 0.778 353 G N -0.543 108.125 108.800 -0.220 0.000 2.448 353 G HA2 -0.159 3.890 3.960 0.149 0.000 0.219 353 G HA3 -0.159 3.890 3.960 0.149 0.000 0.219 353 G C 0.731 175.525 174.900 -0.176 0.000 1.127 353 G CA 0.319 45.240 45.100 -0.298 0.000 0.766 353 G HN 0.291 nan 8.290 nan 0.000 0.552 354 I N 1.799 122.256 120.570 -0.188 0.000 2.578 354 I HA 0.164 4.424 4.170 0.149 0.000 0.284 354 I C -0.098 175.906 176.117 -0.189 0.000 1.156 354 I CA -0.530 60.637 61.300 -0.223 0.000 1.165 354 I CB 1.801 39.602 38.000 -0.331 0.000 1.567 354 I HN -0.235 nan 8.210 nan 0.000 0.546 355 V N 3.901 123.742 119.914 -0.122 0.000 2.159 355 V HA 0.035 4.244 4.120 0.149 0.000 0.296 355 V C 1.906 177.944 176.094 -0.094 0.000 1.762 355 V CA 0.547 62.794 62.300 -0.088 0.000 1.708 355 V CB -0.439 31.354 31.823 -0.050 0.000 1.484 355 V HN 0.823 nan 8.190 nan 0.000 0.512 356 A N 0.964 123.699 122.820 -0.141 0.000 1.958 356 A HA -0.195 4.214 4.320 0.149 0.000 0.221 356 A C 2.159 179.705 177.584 -0.065 0.000 1.178 356 A CA 2.199 54.161 52.037 -0.124 0.000 0.642 356 A CB -0.051 18.865 19.000 -0.141 0.000 0.816 356 A HN 0.627 nan 8.150 nan 0.000 0.453 357 E N -3.951 116.217 120.200 -0.053 0.000 3.027 357 E HA 0.329 4.768 4.350 0.149 0.000 0.221 357 E C 0.907 177.489 176.600 -0.029 0.000 1.070 357 E CA 0.851 57.232 56.400 -0.032 0.000 1.705 357 E CB 0.635 30.322 29.700 -0.022 0.000 1.998 357 E HN 0.590 nan 8.360 nan 0.000 0.976 358 G N 0.804 109.584 108.800 -0.033 0.000 2.512 358 G HA2 -0.013 4.037 3.960 0.149 0.000 0.181 358 G HA3 -0.013 4.037 3.960 0.149 0.000 0.181 358 G C 0.233 175.117 174.900 -0.027 0.000 1.173 358 G CA 0.091 45.173 45.100 -0.029 0.000 0.988 358 G HN 0.007 nan 8.290 nan 0.000 0.485 359 R N 0.719 121.207 120.500 -0.021 0.000 2.096 359 R HA -0.084 4.345 4.340 0.149 0.000 0.240 359 R C 1.175 177.469 176.300 -0.009 0.000 1.139 359 R CA 2.013 58.103 56.100 -0.018 0.000 0.952 359 R CB -0.939 29.351 30.300 -0.017 0.000 0.854 359 R HN 0.505 nan 8.270 nan 0.000 0.436 360 D N 2.107 122.503 120.400 -0.007 0.000 3.267 360 D HA -0.217 4.513 4.640 0.149 0.000 0.197 360 D C -0.622 175.696 176.300 0.030 0.000 1.236 360 D CA 1.618 55.621 54.000 0.005 0.000 0.604 360 D CB -1.131 39.669 40.800 0.001 0.000 0.989 360 D HN 0.726 nan 8.370 nan 0.000 0.409 361 D N -1.978 118.435 120.400 0.021 0.000 2.739 361 D HA -0.259 4.471 4.640 0.149 0.000 0.230 361 D C -0.069 176.346 176.300 0.192 0.000 1.167 361 D CA 0.325 54.348 54.000 0.038 0.000 0.640 361 D CB -1.345 39.440 40.800 -0.026 0.000 1.045 361 D HN 0.463 nan 8.370 nan 0.000 0.421 362 L N 1.110 122.412 121.223 0.132 0.000 2.456 362 L HA 0.263 4.693 4.340 0.149 0.000 0.277 362 L C 0.250 177.248 176.870 0.213 0.000 1.124 362 L CA -0.293 54.634 54.840 0.145 0.000 0.880 362 L CB -0.240 41.819 42.059 0.001 0.000 1.192 362 L HN 0.275 nan 8.230 nan 0.000 0.463 363 Y N 1.991 122.281 120.300 -0.017 0.000 2.857 363 Y HA 0.736 5.376 4.550 0.150 0.000 0.318 363 Y C -0.650 175.272 175.900 0.038 0.000 1.313 363 Y CA -1.785 56.320 58.100 0.008 0.000 1.117 363 Y CB 0.664 39.144 38.460 0.034 0.000 1.344 363 Y HN -0.044 nan 8.280 nan 0.000 0.525 364 V N 2.009 121.936 119.914 0.021 0.000 2.350 364 V HA 0.223 4.432 4.120 0.149 0.000 0.276 364 V C 0.475 176.567 176.094 -0.002 0.000 1.028 364 V CA 0.020 62.316 62.300 -0.006 0.000 0.860 364 V CB 0.698 32.621 31.823 0.166 0.000 0.990 364 V HN 0.994 nan 8.190 nan 0.000 0.453 365 S N 3.188 118.746 115.700 -0.237 0.000 2.343 365 S HA -0.067 4.492 4.470 0.149 0.000 0.219 365 S C 0.529 175.085 174.600 -0.072 0.000 1.033 365 S CA 1.311 59.397 58.200 -0.191 0.000 1.014 365 S CB -0.048 63.000 63.200 -0.254 0.000 0.915 365 S HN 0.904 nan 8.310 nan 0.000 0.435 366 D N -2.018 118.339 120.400 -0.071 0.000 2.710 366 D HA 0.609 5.339 4.640 0.149 0.000 0.276 366 D C -1.962 174.240 176.300 -0.162 0.000 1.267 366 D CA -0.226 53.664 54.000 -0.183 0.000 0.772 366 D CB 1.729 42.318 40.800 -0.352 0.000 1.299 366 D HN 0.206 nan 8.370 nan 0.000 0.421 367 A N 1.388 124.040 122.820 -0.280 0.000 2.414 367 A HA 0.658 5.068 4.320 0.149 0.000 0.286 367 A C -1.550 175.899 177.584 -0.225 0.000 1.073 367 A CA -0.524 51.434 52.037 -0.131 0.000 0.727 367 A CB 0.316 19.368 19.000 0.085 0.000 1.215 367 A HN 0.244 nan 8.150 nan 0.000 0.430 368 F N 1.017 121.112 119.950 0.241 0.000 2.458 368 F HA 0.698 5.315 4.527 0.149 0.000 0.330 368 F C 0.408 176.447 175.800 0.398 0.000 1.082 368 F CA -0.071 58.117 58.000 0.312 0.000 0.995 368 F CB 1.899 41.054 39.000 0.257 0.000 1.170 368 F HN 0.747 nan 8.300 nan 0.000 0.478 369 H N 1.471 120.901 119.070 0.601 0.000 2.894 369 H HA 0.526 5.172 4.556 0.150 0.000 0.367 369 H C -1.595 173.970 175.328 0.395 0.000 1.144 369 H CA -0.971 55.386 56.048 0.514 0.000 1.180 369 H CB 1.739 31.874 29.762 0.622 0.000 1.758 369 H HN 0.620 nan 8.280 nan 0.000 0.541 370 K N 2.965 123.164 120.400 -0.334 0.000 2.464 370 K HA 0.823 5.232 4.320 0.149 0.000 0.253 370 K C -1.812 174.600 176.600 -0.313 0.000 0.933 370 K CA -0.916 55.202 56.287 -0.282 0.000 0.801 370 K CB 1.958 34.422 32.500 -0.060 0.000 1.271 370 K HN 0.664 nan 8.250 nan 0.000 0.430 371 A N 3.175 125.943 122.820 -0.088 0.000 2.374 371 A HA 0.706 5.116 4.320 0.149 0.000 0.305 371 A C -1.844 176.045 177.584 0.509 0.000 1.053 371 A CA -0.587 51.616 52.037 0.277 0.000 0.726 371 A CB 0.619 19.770 19.000 0.251 0.000 1.229 371 A HN 0.642 nan 8.150 nan 0.000 0.431 372 F N 2.793 122.940 119.950 0.328 0.000 2.557 372 F HA 0.734 5.352 4.527 0.151 0.000 0.316 372 F C -1.912 173.812 175.800 -0.128 0.000 1.141 372 F CA -0.999 57.058 58.000 0.095 0.000 0.922 372 F CB 1.697 40.750 39.000 0.088 0.000 1.194 372 F HN 0.505 nan 8.300 nan 0.000 0.443 373 L N 5.841 126.449 121.223 -1.024 0.000 2.482 373 L HA 0.487 4.917 4.340 0.149 0.000 0.269 373 L C -1.400 174.901 176.870 -0.949 0.000 0.967 373 L CA -0.156 54.038 54.840 -1.077 0.000 0.851 373 L CB 1.833 43.138 42.059 -1.256 0.000 1.242 373 L HN 0.763 nan 8.230 nan 0.000 0.404 374 E N 3.794 123.449 120.200 -0.908 0.000 2.187 374 E HA 0.668 5.108 4.350 0.149 0.000 0.268 374 E C -1.822 174.492 176.600 -0.478 0.000 0.896 374 E CA -0.707 55.347 56.400 -0.576 0.000 0.766 374 E CB 1.992 31.433 29.700 -0.433 0.000 1.142 374 E HN 0.453 nan 8.360 nan 0.000 0.408 375 V N 5.050 124.636 119.914 -0.546 0.000 2.487 375 V HA 0.375 4.584 4.120 0.149 0.000 0.298 375 V C -0.167 175.684 176.094 -0.406 0.000 1.028 375 V CA -0.818 61.126 62.300 -0.594 0.000 0.860 375 V CB 1.702 32.898 31.823 -1.045 0.000 0.991 375 V HN 0.729 nan 8.190 nan 0.000 0.427 376 N N 2.080 120.627 118.700 -0.254 0.000 2.879 376 N HA 0.483 5.313 4.740 0.149 0.000 0.329 376 N C -0.169 175.360 175.510 0.031 0.000 1.337 376 N CA -0.771 52.209 53.050 -0.116 0.000 0.844 376 N CB 0.829 39.269 38.487 -0.079 0.000 1.236 376 N HN 0.602 nan 8.380 nan 0.000 0.601 384 A N 1.255 124.085 122.820 0.016 0.000 2.385 384 A HA 0.886 5.296 4.320 0.149 0.000 0.290 384 A C 0.234 177.835 177.584 0.029 0.000 1.094 384 A CA 0.305 52.359 52.037 0.029 0.000 0.729 384 A CB 1.428 20.445 19.000 0.028 0.000 1.194 384 A HN 1.940 nan 8.150 nan 0.000 0.442 385 S N 0.905 116.625 115.700 0.034 0.000 2.079 385 S HA 0.012 4.571 4.470 0.149 0.000 0.237 385 S C 0.423 175.042 174.600 0.032 0.000 0.900 385 S CA 0.806 59.023 58.200 0.029 0.000 1.599 385 S CB -0.087 63.126 63.200 0.021 0.000 1.167 385 S HN 0.761 nan 8.310 nan 0.000 0.551 386 T N 3.685 118.262 114.554 0.039 0.000 3.586 386 T HA 0.406 4.846 4.350 0.149 0.000 0.225 386 T C 0.551 175.275 174.700 0.041 0.000 0.965 386 T CA 0.739 62.863 62.100 0.040 0.000 1.382 386 T CB -0.538 68.360 68.868 0.051 0.000 1.123 386 T HN 0.594 nan 8.240 nan 0.000 0.743 387 A N 2.923 125.760 122.820 0.029 0.000 2.429 387 A HA 0.465 4.875 4.320 0.149 0.000 0.242 387 A C 0.314 177.906 177.584 0.015 0.000 1.088 387 A CA -0.344 51.706 52.037 0.023 0.000 0.784 387 A CB 0.450 19.458 19.000 0.013 0.000 1.038 387 A HN 0.538 nan 8.150 nan 0.000 0.501 388 V N 1.090 121.007 119.914 0.004 0.000 2.588 388 V HA 0.506 4.716 4.120 0.149 0.000 0.304 388 V C -0.503 175.575 176.094 -0.026 0.000 1.042 388 V CA -0.387 61.906 62.300 -0.010 0.000 0.877 388 V CB 1.694 33.509 31.823 -0.015 0.000 0.996 388 V HN 0.912 nan 8.190 nan 0.000 0.425 389 V N 3.832 123.729 119.914 -0.029 0.000 2.680 389 V HA 0.717 4.927 4.120 0.149 0.000 0.309 389 V C -0.603 175.465 176.094 -0.043 0.000 1.052 389 V CA -0.738 61.541 62.300 -0.035 0.000 0.908 389 V CB 2.009 33.816 31.823 -0.027 0.000 1.001 389 V HN 0.672 nan 8.190 nan 0.000 0.431 390 I N 2.872 123.412 120.570 -0.049 0.000 2.512 390 I HA 0.757 5.017 4.170 0.149 0.000 0.287 390 I C -0.014 176.073 176.117 -0.050 0.000 1.069 390 I CA -0.740 60.527 61.300 -0.055 0.000 1.056 390 I CB 2.075 40.032 38.000 -0.071 0.000 1.229 390 I HN 0.852 nan 8.210 nan 0.000 0.429 391 A N 4.184 126.977 122.820 -0.045 0.000 2.303 391 A HA 0.727 5.137 4.320 0.149 0.000 0.320 391 A C 0.616 178.175 177.584 -0.041 0.000 1.192 391 A CA -0.111 51.902 52.037 -0.040 0.000 0.821 391 A CB 1.002 19.983 19.000 -0.033 0.000 1.188 391 A HN 1.208 nan 8.150 nan 0.000 0.492 392 G N 1.616 110.392 108.800 -0.040 0.000 2.351 392 G HA2 -0.187 3.863 3.960 0.149 0.000 0.297 392 G HA3 -0.187 3.863 3.960 0.149 0.000 0.297 392 G C 0.035 174.908 174.900 -0.045 0.000 1.054 392 G CA 0.681 45.758 45.100 -0.039 0.000 1.123 392 G HN 1.017 nan 8.290 nan 0.000 0.512 393 R N -0.192 120.278 120.500 -0.051 0.000 2.561 393 R HA 0.657 5.087 4.340 0.149 0.000 0.297 393 R C -0.976 175.292 176.300 -0.054 0.000 0.969 393 R CA -0.575 55.490 56.100 -0.058 0.000 0.879 393 R CB 1.536 31.793 30.300 -0.071 0.000 1.178 393 R HN 0.189 nan 8.270 nan 0.000 0.445 394 S N 5.324 120.994 115.700 -0.051 0.000 2.571 394 S HA 0.301 4.861 4.470 0.149 0.000 0.238 394 S C -0.382 174.191 174.600 -0.044 0.000 1.153 394 S CA -0.657 57.516 58.200 -0.045 0.000 1.141 394 S CB 0.623 63.801 63.200 -0.037 0.000 1.133 394 S HN 0.472 nan 8.310 nan 0.000 0.464 395 L N 1.894 123.088 121.223 -0.049 0.000 2.476 395 L HA 0.420 4.849 4.340 0.149 0.000 0.255 395 L C 1.022 177.869 176.870 -0.038 0.000 1.218 395 L CA -0.902 53.909 54.840 -0.049 0.000 0.819 395 L CB 0.230 42.254 42.059 -0.058 0.000 1.119 395 L HN 0.461 nan 8.230 nan 0.000 0.485 396 N N 1.405 120.083 118.700 -0.038 0.000 2.412 396 N HA -0.003 4.827 4.740 0.149 0.000 0.258 396 N C -1.917 173.578 175.510 -0.024 0.000 1.236 396 N CA -1.093 51.940 53.050 -0.029 0.000 0.882 396 N CB 0.878 39.346 38.487 -0.032 0.000 1.066 396 N HN 0.261 nan 8.380 nan 0.000 0.465 397 P HA 0.005 nan 4.420 nan 0.000 0.226 397 P C -0.551 176.744 177.300 -0.009 0.000 1.153 397 P CA 0.956 64.049 63.100 -0.012 0.000 0.777 397 P CB 0.217 31.912 31.700 -0.009 0.000 0.794 398 N N 0.952 119.645 118.700 -0.011 0.000 3.040 398 N HA 0.132 4.962 4.740 0.149 0.000 0.305 398 N C -0.392 175.110 175.510 -0.014 0.000 1.611 398 N CA -0.229 52.817 53.050 -0.007 0.000 1.049 398 N CB 0.415 38.899 38.487 -0.004 0.000 1.342 398 N HN 0.118 nan 8.380 nan 0.000 0.497 399 R N -0.844 119.644 120.500 -0.019 0.000 2.604 399 R HA 0.476 4.906 4.340 0.149 0.000 0.287 399 R C 0.444 176.723 176.300 -0.035 0.000 0.970 399 R CA -1.020 55.059 56.100 -0.036 0.000 0.946 399 R CB -0.200 30.068 30.300 -0.053 0.000 1.127 399 R HN -0.066 nan 8.270 nan 0.000 0.473 400 V N -0.805 119.071 119.914 -0.063 0.000 2.872 400 V HA 0.463 4.673 4.120 0.149 0.000 0.307 400 V C 0.213 176.261 176.094 -0.076 0.000 1.072 400 V CA 0.045 62.304 62.300 -0.070 0.000 1.148 400 V CB 0.500 32.232 31.823 -0.152 0.000 0.954 400 V HN 1.038 nan 8.190 nan 0.000 0.490 401 T N 1.248 115.804 114.554 0.002 0.000 2.804 401 T HA 0.768 5.207 4.350 0.149 0.000 0.272 401 T C -0.834 173.983 174.700 0.194 0.000 0.986 401 T CA -0.481 61.662 62.100 0.073 0.000 0.999 401 T CB 1.811 70.744 68.868 0.109 0.000 1.307 401 T HN 1.171 nan 8.240 nan 0.000 0.586 402 F N 0.538 120.507 119.950 0.031 0.000 3.358 402 F HA 0.406 5.019 4.527 0.144 0.000 0.396 402 F C -0.858 174.987 175.800 0.076 0.000 1.225 402 F CA -0.675 57.351 58.000 0.042 0.000 1.280 402 F CB 0.987 39.993 39.000 0.010 0.000 2.012 402 F HN 0.460 nan 8.300 nan 0.000 0.685 403 K N 4.228 124.556 120.400 -0.120 0.000 2.250 403 K HA 0.533 4.943 4.320 0.149 0.000 0.280 403 K C 0.243 176.649 176.600 -0.323 0.000 1.098 403 K CA -0.294 55.867 56.287 -0.210 0.000 0.916 403 K CB 1.363 33.665 32.500 -0.331 0.000 1.209 403 K HN 0.548 nan 8.250 nan 0.000 0.461 404 A N 3.986 126.661 122.820 -0.242 0.000 3.074 404 A HA -0.003 4.407 4.320 0.149 0.000 0.251 404 A C 0.400 178.093 177.584 0.182 0.000 1.695 404 A CA -0.405 51.531 52.037 -0.168 0.000 1.343 404 A CB -0.741 18.082 19.000 -0.295 0.000 1.078 404 A HN 0.718 nan 8.150 nan 0.000 0.644 405 N N 0.603 119.323 118.700 0.034 0.000 2.558 405 N HA 0.164 4.994 4.740 0.149 0.000 0.281 405 N C -0.173 175.134 175.510 -0.339 0.000 1.219 405 N CA -0.145 52.967 53.050 0.103 0.000 0.942 405 N CB 0.001 38.377 38.487 -0.185 0.000 1.241 405 N HN 0.538 nan 8.380 nan 0.000 0.511 406 R N -0.893 119.417 120.500 -0.317 0.000 2.716 406 R HA 0.392 4.822 4.340 0.149 0.000 0.271 406 R C -3.154 173.082 176.300 -0.105 0.000 1.028 406 R CA -1.666 54.077 56.100 -0.595 0.000 0.883 406 R CB 1.211 31.378 30.300 -0.222 0.000 1.250 406 R HN 0.027 nan 8.270 nan 0.000 0.465 407 P HA 0.032 nan 4.420 nan 0.000 0.264 407 P C -1.186 176.210 177.300 0.161 0.000 1.193 407 P CA 0.359 63.523 63.100 0.108 0.000 0.763 407 P CB 0.217 31.930 31.700 0.023 0.000 0.810 408 F N 1.527 121.554 119.950 0.130 0.000 2.664 408 F HA 0.699 5.314 4.527 0.147 0.000 0.317 408 F C -1.423 174.433 175.800 0.092 0.000 1.108 408 F CA -1.660 56.403 58.000 0.105 0.000 0.957 408 F CB 0.422 39.493 39.000 0.118 0.000 1.365 408 F HN -0.031 nan 8.300 nan 0.000 0.475 409 L N 1.397 122.830 121.223 0.351 0.000 2.416 409 L HA 0.816 5.245 4.340 0.149 0.000 0.262 409 L C -0.618 176.461 176.870 0.349 0.000 1.093 409 L CA -0.788 54.179 54.840 0.212 0.000 0.801 409 L CB 1.792 44.000 42.059 0.249 0.000 1.191 409 L HN 0.629 nan 8.230 nan 0.000 0.459 410 V N 2.025 122.014 119.914 0.124 0.000 2.777 410 V HA 0.507 4.717 4.120 0.149 0.000 0.306 410 V C -1.197 174.941 176.094 0.073 0.000 1.112 410 V CA -0.620 61.842 62.300 0.271 0.000 0.917 410 V CB 1.907 33.889 31.823 0.265 0.000 1.018 410 V HN 0.453 nan 8.190 nan 0.000 0.426 411 F N 4.079 124.164 119.950 0.224 0.000 2.588 411 F HA 0.667 5.282 4.527 0.148 0.000 0.310 411 F C -0.080 175.851 175.800 0.218 0.000 1.082 411 F CA -0.680 57.424 58.000 0.174 0.000 0.929 411 F CB 2.220 41.287 39.000 0.112 0.000 1.254 411 F HN 0.198 nan 8.300 nan 0.000 0.455 412 I N 3.740 124.538 120.570 0.380 0.000 2.537 412 I HA 0.316 4.575 4.170 0.149 0.000 0.276 412 I C -0.429 175.785 176.117 0.162 0.000 1.063 412 I CA -0.554 60.907 61.300 0.268 0.000 1.144 412 I CB 0.862 39.003 38.000 0.236 0.000 1.252 412 I HN 0.610 nan 8.210 nan 0.000 0.480 413 R N 4.099 124.696 120.500 0.161 0.000 2.549 413 R HA 0.491 4.920 4.340 0.149 0.000 0.267 413 R C -0.330 176.001 176.300 0.052 0.000 1.045 413 R CA -0.640 55.511 56.100 0.084 0.000 1.115 413 R CB 1.668 32.010 30.300 0.070 0.000 1.121 413 R HN 0.242 nan 8.270 nan 0.000 0.543 414 E N 2.595 122.802 120.200 0.013 0.000 2.346 414 E HA 0.111 4.551 4.350 0.149 0.000 0.239 414 E C 0.842 177.457 176.600 0.024 0.000 0.943 414 E CA -0.497 55.908 56.400 0.008 0.000 0.751 414 E CB 1.485 31.158 29.700 -0.045 0.000 1.241 414 E HN 0.624 nan 8.360 nan 0.000 0.423 415 V N 5.525 125.476 119.914 0.062 0.000 2.223 415 V HA -0.248 3.961 4.120 0.149 0.000 0.253 415 V C -0.579 175.577 176.094 0.103 0.000 1.061 415 V CA 2.437 64.785 62.300 0.081 0.000 1.035 415 V CB -1.531 30.352 31.823 0.100 0.000 0.653 415 V HN 0.572 nan 8.190 nan 0.000 0.454 416 P HA -0.137 nan 4.420 nan 0.000 0.221 416 P C 1.563 178.964 177.300 0.168 0.000 1.145 416 P CA 1.439 64.613 63.100 0.123 0.000 0.795 416 P CB 0.007 31.751 31.700 0.075 0.000 0.775 417 L N -1.258 120.021 121.223 0.094 0.000 2.463 417 L HA 0.215 4.645 4.340 0.149 0.000 0.219 417 L C 0.637 177.480 176.870 -0.046 0.000 1.088 417 L CA 0.545 55.418 54.840 0.055 0.000 0.849 417 L CB -1.727 40.319 42.059 -0.022 0.000 1.012 417 L HN -0.012 nan 8.230 nan 0.000 0.468 418 N N -0.049 118.613 118.700 -0.063 0.000 2.756 418 N HA -0.173 4.657 4.740 0.149 0.000 0.248 418 N C -0.715 174.665 175.510 -0.216 0.000 1.062 418 N CA 0.832 53.762 53.050 -0.199 0.000 0.696 418 N CB -0.721 37.443 38.487 -0.539 0.000 0.946 418 N HN 0.422 nan 8.380 nan 0.000 0.548 419 T N -1.083 113.397 114.554 -0.122 0.000 2.809 419 T HA 0.510 4.950 4.350 0.149 0.000 0.284 419 T C 0.404 175.072 174.700 -0.053 0.000 0.992 419 T CA -0.777 61.265 62.100 -0.097 0.000 0.957 419 T CB 1.163 69.977 68.868 -0.090 0.000 0.942 419 T HN 0.213 nan 8.240 nan 0.000 0.439 420 I N 4.272 124.829 120.570 -0.021 0.000 2.483 420 I HA 0.128 4.388 4.170 0.149 0.000 0.291 420 I C 1.218 177.321 176.117 -0.024 0.000 1.112 420 I CA -0.255 61.066 61.300 0.036 0.000 1.350 420 I CB 0.310 38.378 38.000 0.113 0.000 1.419 420 I HN 0.709 nan 8.210 nan 0.000 0.523 421 I N 5.592 126.117 120.570 -0.075 0.000 2.480 421 I HA 0.010 4.270 4.170 0.149 0.000 0.251 421 I C 0.333 176.166 176.117 -0.474 0.000 1.124 421 I CA 1.053 62.182 61.300 -0.285 0.000 1.444 421 I CB 0.075 37.852 38.000 -0.371 0.000 1.098 421 I HN 0.350 nan 8.210 nan 0.000 0.428 422 F N -0.906 119.011 119.950 -0.054 0.000 2.692 422 F HA 0.656 5.274 4.527 0.152 0.000 0.320 422 F C -0.197 175.488 175.800 -0.192 0.000 1.123 422 F CA -0.747 57.148 58.000 -0.175 0.000 0.961 422 F CB 1.607 40.573 39.000 -0.057 0.000 1.383 422 F HN -0.324 nan 8.300 nan 0.000 0.483 423 M N -0.201 119.306 119.600 -0.154 0.000 2.682 423 M HA 0.656 5.226 4.480 0.149 0.000 0.272 423 M C -0.981 175.177 176.300 -0.237 0.000 1.232 423 M CA -0.485 54.602 55.300 -0.355 0.000 0.849 423 M CB 2.887 35.199 32.600 -0.479 0.000 1.695 423 M HN 0.794 nan 8.290 nan 0.000 0.481 424 G N 1.114 109.740 108.800 -0.289 0.000 2.441 424 G HA2 0.608 4.658 3.960 0.149 0.000 0.294 424 G HA3 0.608 4.658 3.960 0.149 0.000 0.294 424 G C -2.367 172.509 174.900 -0.040 0.000 1.393 424 G CA -0.709 44.416 45.100 0.043 0.000 0.796 424 G HN 0.644 nan 8.290 nan 0.000 0.494 425 R N -0.470 120.031 120.500 0.002 0.000 2.535 425 R HA 0.561 4.991 4.340 0.149 0.000 0.274 425 R C -1.876 174.260 176.300 -0.274 0.000 1.090 425 R CA -0.505 55.544 56.100 -0.086 0.000 0.930 425 R CB 2.329 32.674 30.300 0.075 0.000 1.223 425 R HN 0.451 nan 8.270 nan 0.000 0.441 426 V N 3.490 123.046 119.914 -0.597 0.000 2.350 426 V HA 0.483 4.692 4.120 0.149 0.000 0.285 426 V C 0.348 176.145 176.094 -0.495 0.000 1.014 426 V CA -0.103 61.734 62.300 -0.771 0.000 0.831 426 V CB 1.312 32.254 31.823 -1.469 0.000 1.000 426 V HN 0.968 nan 8.190 nan 0.000 0.433 427 A N 4.175 126.877 122.820 -0.197 0.000 2.390 427 A HA 0.381 4.791 4.320 0.149 0.000 0.225 427 A C 0.640 178.350 177.584 0.209 0.000 1.232 427 A CA 0.104 52.189 52.037 0.079 0.000 0.964 427 A CB 0.275 19.293 19.000 0.030 0.000 1.064 427 A HN 0.604 nan 8.150 nan 0.000 0.525 428 N N 0.323 118.999 118.700 -0.041 0.000 2.621 428 N HA 0.243 5.073 4.740 0.149 0.000 0.271 428 N C -2.975 172.398 175.510 -0.228 0.000 1.181 428 N CA -1.051 51.962 53.050 -0.062 0.000 0.805 428 N CB 2.161 40.650 38.487 0.003 0.000 1.351 428 N HN -0.003 nan 8.380 nan 0.000 0.539 429 P HA 0.230 nan 4.420 nan 0.000 0.268 429 P C 0.616 177.818 177.300 -0.163 0.000 1.329 429 P CA 0.041 62.949 63.100 -0.321 0.000 0.899 429 P CB 0.297 31.675 31.700 -0.537 0.000 1.378 430 c N -1.037 117.489 118.600 -0.122 0.000 2.823 430 c HA 0.112 4.771 4.570 0.149 0.000 0.284 430 c C 1.859 175.938 174.090 -0.018 0.000 1.358 430 c CA 0.319 56.623 56.329 -0.041 0.000 1.697 430 c CB -1.056 41.456 42.510 0.003 0.000 2.137 430 c HN 0.146 nan 8.230 nan 0.000 0.564 431 V N 0.768 120.675 119.914 -0.012 0.000 2.418 431 V HA -0.200 4.010 4.120 0.149 0.000 0.129 431 V C -0.090 176.008 176.094 0.007 0.000 0.469 431 V CA 2.173 64.472 62.300 -0.002 0.000 1.298 431 V CB -2.251 29.570 31.823 -0.004 0.000 1.512 431 V HN 0.826 nan 8.190 nan 0.000 1.004 432 K N 0.000 120.407 120.400 0.011 0.000 2.780 432 K HA 0.000 4.410 4.320 0.149 0.000 0.191 432 K CA 0.000 56.296 56.287 0.016 0.000 0.838 432 K CB 0.000 32.508 32.500 0.013 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543