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 3huv_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TSSSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.665 174.600 0.109 0.000 1.055 3 S CA 0.000 58.227 58.200 0.045 0.000 1.107 3 S CB 0.000 63.217 63.200 0.029 0.000 0.593 4 T N -1.057 113.548 114.554 0.086 0.000 3.163 4 T HA 0.082 4.476 4.350 0.074 0.000 0.260 4 T C 0.824 175.718 174.700 0.323 0.000 1.156 4 T CA 1.381 63.599 62.100 0.197 0.000 1.072 4 T CB -1.102 67.830 68.868 0.107 0.000 0.937 4 T HN 0.635 nan 8.240 nan 0.000 0.528 5 N N -0.113 118.714 118.700 0.210 0.000 2.373 5 N HA 0.102 4.887 4.740 0.074 0.000 0.181 5 N C 1.463 177.091 175.510 0.196 0.000 1.082 5 N CA 0.493 53.660 53.050 0.195 0.000 0.885 5 N CB 0.281 38.833 38.487 0.109 0.000 0.977 5 N HN 0.244 nan 8.380 nan 0.000 0.462 6 T N -0.418 114.246 114.554 0.182 0.000 2.990 6 T HA 0.162 4.557 4.350 0.074 0.000 0.250 6 T C -0.031 174.743 174.700 0.123 0.000 1.041 6 T CA -0.387 61.789 62.100 0.127 0.000 1.010 6 T CB 0.035 68.953 68.868 0.084 0.000 1.003 6 T HN 0.086 nan 8.240 nan 0.000 0.499 7 F N 3.586 123.524 119.950 -0.020 0.000 2.563 7 F HA 0.279 4.849 4.527 0.072 0.000 0.363 7 F C 0.516 176.156 175.800 -0.268 0.000 1.123 7 F CA -0.674 57.201 58.000 -0.208 0.000 1.307 7 F CB 0.454 39.227 39.000 -0.379 0.000 1.115 7 F HN -0.069 nan 8.300 nan 0.000 0.592 8 N N 5.350 123.637 118.700 -0.688 0.000 2.500 8 N HA 0.053 4.838 4.740 0.074 0.000 0.236 8 N C -0.238 175.150 175.510 -0.204 0.000 1.022 8 N CA -0.141 52.734 53.050 -0.291 0.000 0.935 8 N CB -0.011 38.352 38.487 -0.208 0.000 1.147 8 N HN 0.592 nan 8.380 nan 0.000 0.512 9 Y N 1.574 121.995 120.300 0.201 0.000 2.583 9 Y HA 0.167 4.761 4.550 0.073 0.000 0.293 9 Y C 1.754 177.731 175.900 0.129 0.000 1.157 9 Y CA 0.443 58.718 58.100 0.292 0.000 1.315 9 Y CB 0.322 38.987 38.460 0.341 0.000 1.021 9 Y HN 0.669 nan 8.280 nan 0.000 0.536 10 A N -0.795 122.107 122.820 0.135 0.000 2.507 10 A HA 0.306 4.670 4.320 0.074 0.000 0.270 10 A C 0.646 178.134 177.584 -0.160 0.000 1.318 10 A CA 0.276 52.307 52.037 -0.010 0.000 0.924 10 A CB -0.112 18.896 19.000 0.013 0.000 1.061 10 A HN 0.156 nan 8.150 nan 0.000 0.516 11 T N -1.717 112.697 114.554 -0.233 0.000 2.883 11 T HA 0.570 4.964 4.350 0.074 0.000 0.296 11 T C -1.506 172.886 174.700 -0.514 0.000 1.117 11 T CA -0.396 61.476 62.100 -0.380 0.000 1.006 11 T CB 0.669 69.327 68.868 -0.350 0.000 1.191 11 T HN 0.131 nan 8.240 nan 0.000 0.508 12 Y N 2.418 122.577 120.300 -0.236 0.000 2.301 12 Y HA 0.462 5.060 4.550 0.080 0.000 0.325 12 Y C 1.262 176.884 175.900 -0.463 0.000 1.203 12 Y CA -0.300 57.682 58.100 -0.197 0.000 1.255 12 Y CB 0.703 39.172 38.460 0.015 0.000 1.232 12 Y HN 0.518 nan 8.280 nan 0.000 0.501 13 H N -0.396 118.716 119.070 0.070 0.000 2.737 13 H HA 0.368 4.969 4.556 0.074 0.000 0.358 13 H C -0.197 175.018 175.328 -0.189 0.000 1.187 13 H CA -0.649 55.373 56.048 -0.043 0.000 1.221 13 H CB 1.825 31.606 29.762 0.032 0.000 1.799 13 H HN 0.641 nan 8.280 nan 0.000 0.568 14 T N -1.305 113.130 114.554 -0.199 0.000 2.816 14 T HA 0.105 4.499 4.350 0.074 0.000 0.282 14 T C 1.619 176.246 174.700 -0.121 0.000 0.993 14 T CA -0.860 60.876 62.100 -0.606 0.000 0.994 14 T CB 0.835 69.413 68.868 -0.483 0.000 1.025 14 T HN 0.392 nan 8.240 nan 0.000 0.529 15 L N 0.291 121.428 121.223 -0.142 0.000 1.997 15 L HA -0.174 4.210 4.340 0.074 0.000 0.216 15 L C 1.968 178.710 176.870 -0.213 0.000 1.074 15 L CA 2.367 57.196 54.840 -0.018 0.000 0.763 15 L CB -0.946 41.055 42.059 -0.096 0.000 0.890 15 L HN 0.741 nan 8.230 nan 0.000 0.434 16 D N -0.320 119.993 120.400 -0.144 0.000 2.144 16 D HA -0.177 4.507 4.640 0.074 0.000 0.200 16 D C 2.115 178.455 176.300 0.067 0.000 0.978 16 D CA 1.067 55.045 54.000 -0.038 0.000 0.833 16 D CB 0.012 40.802 40.800 -0.016 0.000 0.961 16 D HN 0.468 nan 8.370 nan 0.000 0.470 17 E N -0.017 120.219 120.200 0.060 0.000 2.153 17 E HA -0.090 4.305 4.350 0.074 0.000 0.194 17 E C 2.216 178.946 176.600 0.216 0.000 0.988 17 E CA 0.429 56.908 56.400 0.132 0.000 0.811 17 E CB 0.097 29.874 29.700 0.128 0.000 0.746 17 E HN 0.320 nan 8.360 nan 0.000 0.466 18 I N 0.042 120.734 120.570 0.204 0.000 2.193 18 I HA -0.236 3.979 4.170 0.074 0.000 0.240 18 I C 1.949 178.305 176.117 0.399 0.000 1.084 18 I CA 0.721 62.169 61.300 0.247 0.000 1.365 18 I CB -0.253 37.862 38.000 0.193 0.000 1.064 18 I HN 0.099 nan 8.210 nan 0.000 0.410 19 Y N 1.420 121.817 120.300 0.161 0.000 2.139 19 Y HA -0.315 4.279 4.550 0.074 0.000 0.282 19 Y C 2.417 178.343 175.900 0.043 0.000 1.179 19 Y CA 1.071 59.245 58.100 0.124 0.000 1.161 19 Y CB -1.184 37.388 38.460 0.185 0.000 0.970 19 Y HN 0.268 nan 8.280 nan 0.000 0.511 20 D N -0.855 119.689 120.400 0.241 0.000 2.117 20 D HA -0.184 4.501 4.640 0.074 0.000 0.197 20 D C 2.152 178.488 176.300 0.060 0.000 0.987 20 D CA 1.007 55.080 54.000 0.121 0.000 0.829 20 D CB -0.860 40.015 40.800 0.125 0.000 0.961 20 D HN 0.351 nan 8.370 nan 0.000 0.460 21 F N 0.967 120.891 119.950 -0.044 0.000 2.126 21 F HA -0.213 4.360 4.527 0.076 0.000 0.299 21 F C 2.224 177.910 175.800 -0.191 0.000 1.096 21 F CA 1.367 59.230 58.000 -0.229 0.000 1.255 21 F CB -0.211 38.465 39.000 -0.541 0.000 0.997 21 F HN -0.142 nan 8.300 nan 0.000 0.479 22 M N 0.214 119.673 119.600 -0.236 0.000 2.117 22 M HA -0.212 4.312 4.480 0.074 0.000 0.262 22 M C 1.761 177.835 176.300 -0.377 0.000 1.065 22 M CA 1.834 56.925 55.300 -0.347 0.000 1.114 22 M CB -0.599 31.901 32.600 -0.166 0.000 1.361 22 M HN 0.105 nan 8.290 nan 0.000 0.408 23 D N 0.641 120.878 120.400 -0.272 0.000 2.117 23 D HA -0.090 4.595 4.640 0.074 0.000 0.198 23 D C 2.099 178.260 176.300 -0.232 0.000 0.982 23 D CA 1.240 55.100 54.000 -0.233 0.000 0.828 23 D CB -0.417 40.289 40.800 -0.156 0.000 0.967 23 D HN 0.320 nan 8.370 nan 0.000 0.464 24 L N 0.169 121.246 121.223 -0.244 0.000 2.042 24 L HA -0.185 4.199 4.340 0.074 0.000 0.210 24 L C 2.459 179.161 176.870 -0.279 0.000 1.076 24 L CA 0.583 55.288 54.840 -0.225 0.000 0.749 24 L CB -0.382 41.567 42.059 -0.183 0.000 0.893 24 L HN 0.053 nan 8.230 nan 0.000 0.432 25 L N -0.747 120.204 121.223 -0.455 0.000 2.027 25 L HA -0.147 4.237 4.340 0.074 0.000 0.206 25 L C 2.394 179.153 176.870 -0.185 0.000 1.074 25 L CA 1.455 56.083 54.840 -0.353 0.000 0.745 25 L CB -0.287 41.403 42.059 -0.615 0.000 0.898 25 L HN -0.081 nan 8.230 nan 0.000 0.433 26 V N -0.127 119.639 119.914 -0.247 0.000 2.392 26 V HA -0.313 3.852 4.120 0.074 0.000 0.249 26 V C 2.713 178.718 176.094 -0.149 0.000 1.059 26 V CA 1.624 63.807 62.300 -0.195 0.000 1.051 26 V CB -1.250 30.439 31.823 -0.223 0.000 0.658 26 V HN 0.593 nan 8.190 nan 0.000 0.455 27 A N -0.238 122.487 122.820 -0.158 0.000 1.898 27 A HA -0.203 4.161 4.320 0.074 0.000 0.216 27 A C 2.138 179.625 177.584 -0.162 0.000 1.181 27 A CA 1.691 53.645 52.037 -0.138 0.000 0.620 27 A CB -0.372 18.552 19.000 -0.126 0.000 0.819 27 A HN 0.630 nan 8.150 nan 0.000 0.442 28 E N -1.054 119.019 120.200 -0.210 0.000 2.285 28 E HA -0.049 4.345 4.350 0.074 0.000 0.194 28 E C -0.056 176.179 176.600 -0.608 0.000 0.997 28 E CA 0.685 56.858 56.400 -0.378 0.000 0.845 28 E CB 0.025 29.487 29.700 -0.397 0.000 0.782 28 E HN 0.677 nan 8.360 nan 0.000 0.491 29 H N -0.409 118.604 119.070 -0.095 0.000 2.535 29 H HA 0.129 4.729 4.556 0.074 0.000 0.232 29 H C -1.946 173.324 175.328 -0.097 0.000 1.405 29 H CA -1.434 54.568 56.048 -0.075 0.000 1.224 29 H CB 0.767 30.493 29.762 -0.061 0.000 1.763 29 H HN 0.122 nan 8.280 nan 0.000 0.529 30 P HA -0.098 nan 4.420 nan 0.000 0.223 30 P C 1.112 178.386 177.300 -0.043 0.000 1.151 30 P CA 0.950 64.017 63.100 -0.055 0.000 0.787 30 P CB 0.509 32.173 31.700 -0.061 0.000 0.788 31 Q N -1.532 118.258 119.800 -0.016 0.000 2.425 31 Q HA 0.099 4.484 4.340 0.074 0.000 0.204 31 Q C 1.555 177.527 176.000 -0.046 0.000 0.933 31 Q CA 0.262 56.052 55.803 -0.021 0.000 0.939 31 Q CB 0.059 28.799 28.738 0.003 0.000 1.044 31 Q HN 0.182 nan 8.270 nan 0.000 0.513 32 L N -1.470 119.727 121.223 -0.043 0.000 2.694 32 L HA 0.277 4.662 4.340 0.074 0.000 0.228 32 L C -0.129 176.641 176.870 -0.167 0.000 1.048 32 L CA 0.366 55.154 54.840 -0.087 0.000 0.887 32 L CB 1.524 43.574 42.059 -0.015 0.000 1.265 32 L HN -0.107 nan 8.230 nan 0.000 0.492 33 V N 0.078 119.866 119.914 -0.211 0.000 2.735 33 V HA 0.789 4.954 4.120 0.074 0.000 0.310 33 V C -0.829 175.078 176.094 -0.312 0.000 1.061 33 V CA 0.099 62.135 62.300 -0.440 0.000 0.913 33 V CB 2.063 33.489 31.823 -0.662 0.000 1.005 33 V HN 0.360 nan 8.190 nan 0.000 0.428 34 S N 4.996 120.503 115.700 -0.322 0.000 2.632 34 S HA 0.683 5.198 4.470 0.074 0.000 0.289 34 S C -1.008 173.466 174.600 -0.209 0.000 1.115 34 S CA -0.912 57.162 58.200 -0.209 0.000 0.889 34 S CB 2.026 65.155 63.200 -0.118 0.000 1.116 34 S HN 0.878 nan 8.310 nan 0.000 0.486 35 K N 1.412 121.713 120.400 -0.165 0.000 2.358 35 K HA 0.584 4.948 4.320 0.074 0.000 0.260 35 K C -1.529 175.039 176.600 -0.052 0.000 0.956 35 K CA -0.693 55.493 56.287 -0.167 0.000 0.834 35 K CB 0.651 32.962 32.500 -0.316 0.000 1.102 35 K HN 0.720 nan 8.250 nan 0.000 0.431 36 L N 3.370 124.616 121.223 0.037 0.000 2.325 36 L HA 0.398 4.782 4.340 0.074 0.000 0.278 36 L C -0.108 176.870 176.870 0.180 0.000 1.023 36 L CA -0.879 54.026 54.840 0.109 0.000 0.811 36 L CB 1.757 43.893 42.059 0.129 0.000 1.249 36 L HN 0.613 nan 8.230 nan 0.000 0.431 37 Q N 3.084 122.994 119.800 0.184 0.000 2.331 37 Q HA 0.308 4.692 4.340 0.074 0.000 0.257 37 Q C 0.502 176.530 176.000 0.047 0.000 0.957 37 Q CA -0.347 55.527 55.803 0.118 0.000 0.923 37 Q CB 1.243 30.035 28.738 0.089 0.000 1.212 37 Q HN 0.779 nan 8.270 nan 0.000 0.443 38 I N 0.474 121.042 120.570 -0.003 0.000 3.883 38 I HA 0.536 4.750 4.170 0.074 0.000 0.326 38 I C 0.576 176.709 176.117 0.027 0.000 1.283 38 I CA 0.063 61.367 61.300 0.008 0.000 1.161 38 I CB 0.435 38.390 38.000 -0.074 0.000 1.012 38 I HN 0.592 nan 8.210 nan 0.000 0.421 39 G N 1.916 110.711 108.800 -0.008 0.000 2.333 39 G HA2 0.355 4.359 3.960 0.074 0.000 0.288 39 G HA3 0.355 4.359 3.960 0.074 0.000 0.288 39 G C -1.481 173.392 174.900 -0.046 0.000 1.286 39 G CA -0.845 44.248 45.100 -0.011 0.000 0.865 39 G HN 0.495 nan 8.290 nan 0.000 0.506 40 R N -1.096 119.387 120.500 -0.028 0.000 2.854 40 R HA 0.811 5.195 4.340 0.074 0.000 0.271 40 R C 0.426 176.730 176.300 0.007 0.000 0.996 40 R CA -0.046 56.036 56.100 -0.030 0.000 0.961 40 R CB 1.698 31.980 30.300 -0.030 0.000 1.182 40 R HN 1.035 nan 8.270 nan 0.000 0.479 41 S N 0.643 116.363 115.700 0.032 0.000 2.600 41 S HA -0.034 4.480 4.470 0.074 0.000 0.265 41 S C 0.863 175.520 174.600 0.095 0.000 1.325 41 S CA -0.584 57.669 58.200 0.087 0.000 1.002 41 S CB 0.353 63.624 63.200 0.118 0.000 0.921 41 S HN 0.722 nan 8.310 nan 0.000 0.554 42 Y N 1.496 121.811 120.300 0.025 0.000 2.062 42 Y HA -0.235 4.361 4.550 0.078 0.000 0.276 42 Y C 2.110 178.021 175.900 0.019 0.000 1.189 42 Y CA 2.521 60.633 58.100 0.019 0.000 1.130 42 Y CB -0.434 38.040 38.460 0.023 0.000 0.959 42 Y HN 0.856 nan 8.280 nan 0.000 0.499 43 E N -1.109 119.136 120.200 0.075 0.000 2.502 43 E HA 0.163 4.557 4.350 0.074 0.000 0.194 43 E C 1.221 177.803 176.600 -0.031 0.000 1.062 43 E CA 0.488 56.883 56.400 -0.009 0.000 0.867 43 E CB -0.017 29.739 29.700 0.092 0.000 0.888 43 E HN 0.662 nan 8.360 nan 0.000 0.510 44 G N 1.873 110.658 108.800 -0.025 0.000 2.148 44 G HA2 -0.242 3.763 3.960 0.074 0.000 0.203 44 G HA3 -0.242 3.763 3.960 0.074 0.000 0.203 44 G C 0.059 174.964 174.900 0.009 0.000 0.993 44 G CA -0.537 44.547 45.100 -0.025 0.000 0.661 44 G HN 0.100 nan 8.290 nan 0.000 0.518 45 R N 1.194 121.718 120.500 0.039 0.000 2.539 45 R HA 0.446 4.830 4.340 0.074 0.000 0.275 45 R C -2.174 174.128 176.300 0.004 0.000 1.077 45 R CA -1.387 54.754 56.100 0.067 0.000 1.097 45 R CB 0.740 31.114 30.300 0.123 0.000 1.018 45 R HN 0.147 nan 8.270 nan 0.000 0.483 46 P HA 0.084 nan 4.420 nan 0.000 0.275 46 P C -0.541 176.493 177.300 -0.444 0.000 1.227 46 P CA 0.197 63.076 63.100 -0.368 0.000 0.781 46 P CB 0.640 31.909 31.700 -0.718 0.000 0.906 47 I N 3.520 123.862 120.570 -0.379 0.000 2.312 47 I HA 0.245 4.459 4.170 0.074 0.000 0.290 47 I C -0.276 175.678 176.117 -0.271 0.000 1.008 47 I CA -0.704 60.471 61.300 -0.209 0.000 1.226 47 I CB 0.385 38.361 38.000 -0.040 0.000 1.371 47 I HN 0.237 nan 8.210 nan 0.000 0.468 48 Y N 5.410 125.664 120.300 -0.077 0.000 2.335 48 Y HA 0.492 5.086 4.550 0.074 0.000 0.338 48 Y C -0.001 175.862 175.900 -0.061 0.000 0.977 48 Y CA -1.030 56.988 58.100 -0.137 0.000 1.114 48 Y CB 1.813 40.078 38.460 -0.324 0.000 1.182 48 Y HN 0.159 nan 8.280 nan 0.000 0.463 49 V N 5.487 125.477 119.914 0.125 0.000 2.417 49 V HA 0.356 4.520 4.120 0.074 0.000 0.291 49 V C -0.145 175.988 176.094 0.064 0.000 1.024 49 V CA -1.004 61.341 62.300 0.075 0.000 0.861 49 V CB 1.513 33.362 31.823 0.043 0.000 0.985 49 V HN 0.575 nan 8.190 nan 0.000 0.436 50 L N 5.078 126.333 121.223 0.053 0.000 2.281 50 L HA 0.443 4.827 4.340 0.074 0.000 0.285 50 L C 0.401 177.228 176.870 -0.073 0.000 1.074 50 L CA -0.069 54.731 54.840 -0.067 0.000 0.817 50 L CB 0.732 42.746 42.059 -0.074 0.000 1.168 50 L HN 0.584 nan 8.230 nan 0.000 0.434 51 K N 4.233 124.491 120.400 -0.237 0.000 2.253 51 K HA 0.385 4.749 4.320 0.074 0.000 0.277 51 K C -1.288 175.033 176.600 -0.465 0.000 1.053 51 K CA -0.505 55.554 56.287 -0.380 0.000 0.892 51 K CB 0.609 32.924 32.500 -0.309 0.000 1.102 51 K HN 0.216 nan 8.250 nan 0.000 0.469 52 F N 2.243 122.027 119.950 -0.276 0.000 2.410 52 F HA 0.355 4.926 4.527 0.074 0.000 0.349 52 F C 0.537 176.167 175.800 -0.282 0.000 1.117 52 F CA -0.263 57.617 58.000 -0.201 0.000 1.104 52 F CB 1.873 40.810 39.000 -0.104 0.000 1.122 52 F HN 0.415 nan 8.300 nan 0.000 0.483 53 S N 0.613 116.232 115.700 -0.135 0.000 2.543 53 S HA 0.438 4.953 4.470 0.074 0.000 0.274 53 S C 0.093 174.567 174.600 -0.209 0.000 1.149 53 S CA -0.261 57.834 58.200 -0.175 0.000 0.866 53 S CB 1.303 64.416 63.200 -0.145 0.000 1.111 53 S HN 0.723 nan 8.310 nan 0.000 0.457 54 T N 0.320 114.741 114.554 -0.221 0.000 3.085 54 T HA 0.641 5.035 4.350 0.074 0.000 0.264 54 T C 1.090 175.727 174.700 -0.106 0.000 1.019 54 T CA 0.721 62.693 62.100 -0.213 0.000 0.910 54 T CB -0.104 68.591 68.868 -0.288 0.000 1.059 54 T HN 1.730 nan 8.240 nan 0.000 0.542 55 G N 0.167 108.917 108.800 -0.083 0.000 2.250 55 G HA2 0.428 4.433 3.960 0.074 0.000 0.196 55 G HA3 0.428 4.433 3.960 0.074 0.000 0.196 55 G C 0.231 175.113 174.900 -0.029 0.000 1.308 55 G CA -0.090 44.983 45.100 -0.044 0.000 1.207 55 G HN 1.667 nan 8.290 nan 0.000 0.505 56 G N -1.377 107.412 108.800 -0.018 0.000 2.804 56 G HA2 0.311 4.316 3.960 0.074 0.000 0.230 56 G HA3 0.311 4.316 3.960 0.074 0.000 0.230 56 G C 0.012 174.908 174.900 -0.006 0.000 1.386 56 G CA 0.750 45.843 45.100 -0.012 0.000 0.875 56 G HN 2.031 nan 8.290 nan 0.000 0.557 57 S N 0.479 116.174 115.700 -0.008 0.000 2.707 57 S HA 0.590 5.104 4.470 0.074 0.000 0.303 57 S C 0.663 175.244 174.600 -0.031 0.000 1.132 57 S CA 0.499 58.691 58.200 -0.014 0.000 1.046 57 S CB 0.912 64.101 63.200 -0.018 0.000 1.004 57 S HN 1.499 nan 8.310 nan 0.000 0.483 58 N N 2.381 121.053 118.700 -0.047 0.000 2.725 58 N HA -0.179 4.605 4.740 0.074 0.000 0.249 58 N C -0.281 175.200 175.510 -0.049 0.000 1.103 58 N CA 0.293 53.255 53.050 -0.147 0.000 0.707 58 N CB -0.465 37.901 38.487 -0.202 0.000 1.043 58 N HN 0.640 nan 8.380 nan 0.000 0.553 59 R N 0.632 121.150 120.500 0.031 0.000 2.740 59 R HA 0.018 4.402 4.340 0.074 0.000 0.263 59 R C -1.942 174.414 176.300 0.095 0.000 0.997 59 R CA -0.319 55.810 56.100 0.048 0.000 1.108 59 R CB -0.033 30.288 30.300 0.035 0.000 0.969 59 R HN 0.227 nan 8.270 nan 0.000 0.431 60 P HA -0.058 nan 4.420 nan 0.000 0.263 60 P C -1.233 176.099 177.300 0.053 0.000 1.175 60 P CA 0.467 63.610 63.100 0.072 0.000 0.761 60 P CB 0.729 32.469 31.700 0.066 0.000 0.794 61 A N 3.734 126.538 122.820 -0.027 0.000 2.454 61 A HA 0.740 5.104 4.320 0.074 0.000 0.302 61 A C -0.717 176.980 177.584 0.188 0.000 1.079 61 A CA -0.822 51.167 52.037 -0.079 0.000 0.731 61 A CB 1.093 19.671 19.000 -0.702 0.000 1.299 61 A HN 0.426 nan 8.150 nan 0.000 0.413 62 I N 1.839 122.638 120.570 0.382 0.000 2.362 62 I HA 0.268 4.482 4.170 0.074 0.000 0.289 62 I C -0.532 176.040 176.117 0.759 0.000 0.994 62 I CA -0.223 61.395 61.300 0.530 0.000 1.158 62 I CB 1.318 39.500 38.000 0.304 0.000 1.315 62 I HN 0.755 nan 8.210 nan 0.000 0.451 63 W N 8.597 130.258 121.300 0.602 0.000 2.390 63 W HA 0.644 5.345 4.660 0.070 0.000 0.312 63 W C -1.605 174.966 176.519 0.088 0.000 1.123 63 W CA -0.691 56.824 57.345 0.284 0.000 1.202 63 W CB 1.219 30.510 29.460 -0.282 0.000 1.251 63 W HN 0.316 nan 8.180 nan 0.000 0.511 64 I N 6.895 127.034 120.570 -0.718 0.000 2.468 64 I HA 0.082 4.297 4.170 0.074 0.000 0.284 64 I C -0.352 175.381 176.117 -0.640 0.000 1.038 64 I CA -0.585 60.481 61.300 -0.390 0.000 1.083 64 I CB 1.666 39.680 38.000 0.023 0.000 1.223 64 I HN 0.293 nan 8.210 nan 0.000 0.443 65 D N 7.569 127.814 120.400 -0.258 0.000 2.168 65 D HA 0.617 5.301 4.640 0.074 0.000 0.246 65 D C -0.936 175.410 176.300 0.077 0.000 1.050 65 D CA -0.474 53.538 54.000 0.020 0.000 0.857 65 D CB 2.665 43.740 40.800 0.458 0.000 1.169 65 D HN 0.179 nan 8.370 nan 0.000 0.453 66 L N 0.247 121.491 121.223 0.036 0.000 2.354 66 L HA 0.570 4.954 4.340 0.074 0.000 0.264 66 L C 1.233 178.094 176.870 -0.014 0.000 1.008 66 L CA -0.621 54.225 54.840 0.010 0.000 0.819 66 L CB 1.952 43.999 42.059 -0.020 0.000 1.339 66 L HN 0.763 nan 8.230 nan 0.000 0.420 67 G N 0.937 109.712 108.800 -0.042 0.000 2.160 67 G HA2 -0.304 3.701 3.960 0.074 0.000 0.251 67 G HA3 -0.304 3.701 3.960 0.074 0.000 0.251 67 G C 0.827 175.734 174.900 0.012 0.000 1.008 67 G CA 0.738 45.828 45.100 -0.016 0.000 0.724 67 G HN 0.743 nan 8.290 nan 0.000 0.514 68 I N -0.485 120.045 120.570 -0.067 0.000 2.361 68 I HA -0.013 4.202 4.170 0.074 0.000 0.251 68 I C 1.228 177.337 176.117 -0.012 0.000 1.133 68 I CA 0.932 62.220 61.300 -0.020 0.000 1.413 68 I CB 0.080 38.077 38.000 -0.005 0.000 1.073 68 I HN 0.450 nan 8.210 nan 0.000 0.424 69 H N -0.057 119.036 119.070 0.039 0.000 2.690 69 H HA 0.140 4.768 4.556 0.119 0.000 0.289 69 H C 1.531 176.935 175.328 0.127 0.000 1.089 69 H CA -0.027 56.068 56.048 0.078 0.000 1.299 69 H CB 0.969 30.784 29.762 0.088 0.000 1.405 69 H HN 0.206 nan 8.280 nan 0.000 0.463 70 S N 3.663 119.557 115.700 0.323 0.000 2.383 70 S HA -0.276 4.238 4.470 0.074 0.000 0.229 70 S C 1.969 176.874 174.600 0.507 0.000 1.030 70 S CA 1.158 59.624 58.200 0.444 0.000 1.002 70 S CB -0.135 63.385 63.200 0.534 0.000 0.829 70 S HN 0.748 nan 8.310 nan 0.000 0.467 71 R N 1.891 122.538 120.500 0.246 0.000 2.285 71 R HA 0.078 4.463 4.340 0.074 0.000 0.213 71 R C 0.269 176.642 176.300 0.121 0.000 1.068 71 R CA 1.004 57.124 56.100 0.034 0.000 1.004 71 R CB -0.608 29.516 30.300 -0.293 0.000 0.873 71 R HN 0.445 nan 8.270 nan 0.000 0.467 72 E N 0.882 121.264 120.200 0.302 0.000 2.261 72 E HA -0.024 4.370 4.350 0.074 0.000 0.308 72 E C -0.304 176.567 176.600 0.451 0.000 1.400 72 E CA -0.530 56.112 56.400 0.403 0.000 1.542 72 E CB -0.030 29.908 29.700 0.397 0.000 1.369 72 E HN 0.353 nan 8.360 nan 0.000 0.493 73 W N 0.471 121.864 121.300 0.155 0.000 2.364 73 W HA -0.170 4.542 4.660 0.085 0.000 0.281 73 W C 1.792 178.461 176.519 0.249 0.000 1.219 73 W CA 0.232 57.657 57.345 0.133 0.000 1.220 73 W CB -0.386 28.923 29.460 -0.252 0.000 1.127 73 W HN 0.418 nan 8.180 nan 0.000 0.556 74 I N 0.965 121.825 120.570 0.483 0.000 2.454 74 I HA -0.259 3.956 4.170 0.074 0.000 0.254 74 I C 2.522 178.788 176.117 0.249 0.000 1.156 74 I CA 2.365 63.923 61.300 0.430 0.000 1.433 74 I CB -0.869 37.328 38.000 0.328 0.000 1.082 74 I HN 0.015 nan 8.210 nan 0.000 0.432 75 T N -2.134 112.550 114.554 0.217 0.000 2.770 75 T HA -0.169 4.225 4.350 0.074 0.000 0.263 75 T C 1.839 176.542 174.700 0.005 0.000 1.039 75 T CA 1.257 63.410 62.100 0.088 0.000 1.142 75 T CB -0.575 68.352 68.868 0.099 0.000 0.868 75 T HN 0.347 nan 8.240 nan 0.000 0.435 76 Q N 1.614 121.427 119.800 0.021 0.000 2.135 76 Q HA 0.194 4.578 4.340 0.074 0.000 0.204 76 Q C 2.678 178.664 176.000 -0.024 0.000 0.981 76 Q CA 1.780 57.530 55.803 -0.089 0.000 0.856 76 Q CB -0.807 27.744 28.738 -0.312 0.000 0.902 76 Q HN 0.748 nan 8.270 nan 0.000 0.425 77 A N -0.177 122.708 122.820 0.109 0.000 1.933 77 A HA -0.181 4.184 4.320 0.074 0.000 0.218 77 A C 2.229 179.815 177.584 0.003 0.000 1.175 77 A CA 1.846 53.959 52.037 0.127 0.000 0.628 77 A CB -0.873 18.263 19.000 0.227 0.000 0.814 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 T N -0.282 114.213 114.554 -0.099 0.000 2.821 78 T HA -0.026 4.368 4.350 0.074 0.000 0.267 78 T C 1.951 176.324 174.700 -0.545 0.000 1.046 78 T CA 1.365 63.253 62.100 -0.352 0.000 1.139 78 T CB -0.540 68.051 68.868 -0.461 0.000 0.871 78 T HN 0.586 nan 8.240 nan 0.000 0.454 79 G N 0.993 109.571 108.800 -0.370 0.000 2.418 79 G HA2 -0.169 3.835 3.960 0.074 0.000 0.217 79 G HA3 -0.169 3.835 3.960 0.074 0.000 0.217 79 G C 1.691 176.488 174.900 -0.172 0.000 1.158 79 G CA 0.820 45.767 45.100 -0.254 0.000 0.771 79 G HN 0.429 nan 8.290 nan 0.000 0.545 80 V N -0.542 119.250 119.914 -0.203 0.000 2.295 80 V HA -0.157 4.007 4.120 0.074 0.000 0.246 80 V C 2.250 178.185 176.094 -0.265 0.000 1.049 80 V CA 1.884 63.924 62.300 -0.433 0.000 1.024 80 V CB -0.614 30.872 31.823 -0.562 0.000 0.648 80 V HN 0.627 nan 8.190 nan 0.000 0.447 81 W N -0.065 121.086 121.300 -0.248 0.000 2.335 81 W HA -0.208 4.498 4.660 0.076 0.000 0.311 81 W C 2.290 178.607 176.519 -0.336 0.000 1.213 81 W CA 1.581 58.782 57.345 -0.240 0.000 1.274 81 W CB -0.312 29.038 29.460 -0.183 0.000 1.148 81 W HN 0.200 nan 8.180 nan 0.000 0.498 82 F N 0.707 120.507 119.950 -0.250 0.000 2.091 82 F HA -0.235 4.338 4.527 0.076 0.000 0.299 82 F C 2.540 177.431 175.800 -1.515 0.000 1.103 82 F CA 1.566 59.032 58.000 -0.890 0.000 1.228 82 F CB -1.766 36.797 39.000 -0.728 0.000 0.984 82 F HN 0.016 nan 8.300 nan 0.000 0.477 83 A N -0.254 122.187 122.820 -0.631 0.000 1.883 83 A HA -0.266 4.098 4.320 0.074 0.000 0.217 83 A C 2.246 179.668 177.584 -0.270 0.000 1.186 83 A CA 2.183 54.017 52.037 -0.337 0.000 0.624 83 A CB -0.726 18.471 19.000 0.328 0.000 0.822 83 A HN 0.239 nan 8.150 nan 0.000 0.444 84 K N 0.444 120.715 120.400 -0.215 0.000 2.032 84 K HA -0.172 4.193 4.320 0.074 0.000 0.209 84 K C 2.018 178.267 176.600 -0.584 0.000 1.048 84 K CA 2.269 58.382 56.287 -0.290 0.000 0.927 84 K CB -0.348 31.911 32.500 -0.403 0.000 0.712 84 K HN 0.450 nan 8.250 nan 0.000 0.441 85 K N -0.820 119.001 120.400 -0.965 0.000 2.097 85 K HA -0.116 4.249 4.320 0.074 0.000 0.206 85 K C 1.839 177.975 176.600 -0.773 0.000 1.049 85 K CA 1.383 57.039 56.287 -1.052 0.000 0.933 85 K CB -0.259 31.302 32.500 -1.565 0.000 0.717 85 K HN 0.033 nan 8.250 nan 0.000 0.442 86 F N 1.463 120.865 119.950 -0.913 0.000 2.091 86 F HA -0.229 4.343 4.527 0.074 0.000 0.299 86 F C 2.691 178.351 175.800 -0.234 0.000 1.103 86 F CA 1.814 59.368 58.000 -0.744 0.000 1.228 86 F CB -1.747 36.782 39.000 -0.784 0.000 0.984 86 F HN 0.285 nan 8.300 nan 0.000 0.477 87 T N -2.671 111.849 114.554 -0.058 0.000 2.995 87 T HA -0.090 4.305 4.350 0.074 0.000 0.269 87 T C 1.614 176.207 174.700 -0.178 0.000 1.091 87 T CA 1.265 63.245 62.100 -0.201 0.000 1.128 87 T CB -0.319 68.112 68.868 -0.728 0.000 0.891 87 T HN 0.364 nan 8.240 nan 0.000 0.492 88 E N 0.684 120.768 120.200 -0.194 0.000 2.122 88 E HA -0.030 4.364 4.350 0.074 0.000 0.190 88 E C 1.494 178.057 176.600 -0.062 0.000 0.977 88 E CA 0.846 57.162 56.400 -0.140 0.000 0.820 88 E CB 0.080 29.636 29.700 -0.240 0.000 0.770 88 E HN 0.425 nan 8.360 nan 0.000 0.462 89 D N -0.544 119.819 120.400 -0.063 0.000 2.327 89 D HA -0.045 4.640 4.640 0.074 0.000 0.205 89 D C -0.134 176.319 176.300 0.255 0.000 0.989 89 D CA 0.150 54.175 54.000 0.042 0.000 0.873 89 D CB 0.061 40.820 40.800 -0.067 0.000 0.955 89 D HN 0.054 nan 8.370 nan 0.000 0.515 90 Y N 0.861 121.320 120.300 0.266 0.000 2.544 90 Y HA 0.312 4.907 4.550 0.074 0.000 0.330 90 Y C 1.537 177.503 175.900 0.110 0.000 1.136 90 Y CA 0.907 59.150 58.100 0.238 0.000 1.417 90 Y CB 0.468 39.036 38.460 0.181 0.000 1.229 90 Y HN 0.193 nan 8.280 nan 0.000 0.532 91 G N 4.289 112.646 108.800 -0.738 0.000 2.179 91 G HA2 -0.263 3.742 3.960 0.074 0.000 0.260 91 G HA3 -0.263 3.742 3.960 0.074 0.000 0.260 91 G C 0.741 175.527 174.900 -0.190 0.000 0.977 91 G CA 0.644 45.446 45.100 -0.496 0.000 0.641 91 G HN 0.557 nan 8.290 nan 0.000 0.533 92 Q N -0.411 119.332 119.800 -0.095 0.000 2.620 92 Q HA 0.187 4.571 4.340 0.074 0.000 0.232 92 Q C 0.432 176.431 176.000 -0.002 0.000 0.836 92 Q CA 0.704 56.487 55.803 -0.032 0.000 0.938 92 Q CB 0.057 28.792 28.738 -0.005 0.000 1.242 92 Q HN 0.506 nan 8.270 nan 0.000 0.624 93 D N 2.193 122.625 120.400 0.053 0.000 2.295 93 D HA 0.131 4.815 4.640 0.074 0.000 0.248 93 D C -1.789 174.554 176.300 0.072 0.000 1.154 93 D CA -1.875 52.179 54.000 0.091 0.000 0.857 93 D CB 1.806 42.716 40.800 0.184 0.000 1.117 93 D HN -0.181 nan 8.370 nan 0.000 0.468 94 P HA -0.199 nan 4.420 nan 0.000 0.213 94 P C 1.155 178.463 177.300 0.014 0.000 1.170 94 P CA 1.584 64.685 63.100 0.002 0.000 0.902 94 P CB 0.073 31.769 31.700 -0.006 0.000 0.789 95 S N -1.582 114.140 115.700 0.037 0.000 2.368 95 S HA -0.155 4.360 4.470 0.074 0.000 0.224 95 S C 1.927 176.567 174.600 0.067 0.000 1.029 95 S CA 0.816 59.029 58.200 0.021 0.000 0.988 95 S CB -1.713 61.483 63.200 -0.006 0.000 0.838 95 S HN 0.032 nan 8.310 nan 0.000 0.462 96 F N 3.155 123.119 119.950 0.023 0.000 2.186 96 F HA -0.019 4.552 4.527 0.074 0.000 0.299 96 F C 2.425 178.283 175.800 0.098 0.000 1.090 96 F CA 1.528 59.574 58.000 0.077 0.000 1.307 96 F CB -1.032 38.091 39.000 0.205 0.000 1.019 96 F HN 0.139 nan 8.300 nan 0.000 0.489 97 T N 0.591 115.174 114.554 0.049 0.000 2.720 97 T HA -0.206 4.189 4.350 0.074 0.000 0.268 97 T C 2.246 176.927 174.700 -0.032 0.000 1.037 97 T CA 1.459 63.537 62.100 -0.037 0.000 1.144 97 T CB -0.860 67.891 68.868 -0.194 0.000 0.864 97 T HN 0.355 nan 8.240 nan 0.000 0.444 98 A N 1.100 123.885 122.820 -0.058 0.000 1.883 98 A HA -0.069 4.295 4.320 0.074 0.000 0.217 98 A C 2.289 179.812 177.584 -0.103 0.000 1.186 98 A CA 1.411 53.411 52.037 -0.061 0.000 0.624 98 A CB -0.833 18.135 19.000 -0.055 0.000 0.822 98 A HN 0.523 nan 8.150 nan 0.000 0.444 99 I N -1.193 119.274 120.570 -0.172 0.000 2.142 99 I HA -0.234 3.980 4.170 0.074 0.000 0.240 99 I C 2.334 178.277 176.117 -0.290 0.000 1.078 99 I CA 1.166 62.329 61.300 -0.228 0.000 1.343 99 I CB -0.251 37.591 38.000 -0.264 0.000 1.046 99 I HN 0.293 nan 8.210 nan 0.000 0.405 100 L N 0.402 121.354 121.223 -0.452 0.000 2.275 100 L HA -0.179 4.205 4.340 0.074 0.000 0.215 100 L C 1.764 178.505 176.870 -0.215 0.000 1.119 100 L CA 1.758 56.343 54.840 -0.425 0.000 0.790 100 L CB -0.762 40.916 42.059 -0.635 0.000 0.919 100 L HN 0.183 nan 8.230 nan 0.000 0.443 101 D N -1.513 118.849 120.400 -0.064 0.000 2.264 101 D HA -0.073 4.611 4.640 0.074 0.000 0.208 101 D C 1.931 178.206 176.300 -0.043 0.000 0.966 101 D CA 1.179 55.175 54.000 -0.007 0.000 0.864 101 D CB 0.325 41.152 40.800 0.044 0.000 0.933 101 D HN 0.301 nan 8.370 nan 0.000 0.499 102 S N -1.207 114.455 115.700 -0.064 0.000 2.524 102 S HA 0.254 4.768 4.470 0.074 0.000 0.222 102 S C 0.812 175.386 174.600 -0.045 0.000 1.040 102 S CA -0.144 58.029 58.200 -0.045 0.000 0.915 102 S CB 1.265 64.443 63.200 -0.037 0.000 0.831 102 S HN 0.084 nan 8.310 nan 0.000 0.492 103 M N 1.495 121.049 119.600 -0.076 0.000 2.572 103 M HA 0.466 4.991 4.480 0.074 0.000 0.299 103 M C -1.750 174.500 176.300 -0.082 0.000 1.205 103 M CA -0.753 54.516 55.300 -0.052 0.000 0.876 103 M CB 1.772 34.349 32.600 -0.040 0.000 1.728 103 M HN -0.148 nan 8.290 nan 0.000 0.458 104 D N 1.863 122.247 120.400 -0.028 0.000 2.193 104 D HA 0.603 5.287 4.640 0.074 0.000 0.249 104 D C -0.725 175.551 176.300 -0.039 0.000 1.034 104 D CA -0.071 53.882 54.000 -0.079 0.000 0.902 104 D CB 1.553 42.323 40.800 -0.050 0.000 1.182 104 D HN 0.392 nan 8.370 nan 0.000 0.436 105 I N 1.375 121.882 120.570 -0.105 0.000 2.404 105 I HA 0.312 4.527 4.170 0.074 0.000 0.293 105 I C -0.659 175.472 176.117 0.024 0.000 0.992 105 I CA -0.774 60.546 61.300 0.032 0.000 1.149 105 I CB 1.030 38.956 38.000 -0.125 0.000 1.315 105 I HN 0.060 nan 8.210 nan 0.000 0.446 106 F N 6.644 126.783 119.950 0.314 0.000 2.402 106 F HA 0.454 5.025 4.527 0.073 0.000 0.355 106 F C -0.344 175.417 175.800 -0.065 0.000 1.123 106 F CA -0.649 57.505 58.000 0.257 0.000 1.021 106 F CB 1.548 40.868 39.000 0.533 0.000 1.160 106 F HN 0.229 nan 8.300 nan 0.000 0.451 107 L N 4.131 125.451 121.223 0.163 0.000 2.316 107 L HA 0.422 4.807 4.340 0.074 0.000 0.280 107 L C -0.426 176.415 176.870 -0.049 0.000 1.006 107 L CA -0.207 54.673 54.840 0.067 0.000 0.836 107 L CB 1.232 43.514 42.059 0.373 0.000 1.221 107 L HN 0.586 nan 8.230 nan 0.000 0.418 108 E N 4.642 124.686 120.200 -0.259 0.000 2.028 108 E HA 0.212 4.607 4.350 0.074 0.000 0.266 108 E C 0.643 177.234 176.600 -0.014 0.000 0.962 108 E CA -0.122 56.215 56.400 -0.105 0.000 0.784 108 E CB 0.714 30.364 29.700 -0.083 0.000 1.114 108 E HN 0.791 nan 8.360 nan 0.000 0.414 109 I N 3.109 123.703 120.570 0.041 0.000 2.439 109 I HA -0.097 4.118 4.170 0.074 0.000 0.251 109 I C 0.306 176.407 176.117 -0.027 0.000 1.139 109 I CA 0.587 61.896 61.300 0.015 0.000 1.438 109 I CB 0.480 38.505 38.000 0.041 0.000 1.085 109 I HN 0.281 nan 8.210 nan 0.000 0.427 110 V N 0.718 120.654 119.914 0.036 0.000 2.320 110 V HA 0.128 4.292 4.120 0.074 0.000 0.268 110 V C 0.741 176.889 176.094 0.090 0.000 1.021 110 V CA -0.197 62.094 62.300 -0.015 0.000 0.813 110 V CB 0.734 32.564 31.823 0.012 0.000 1.054 110 V HN 0.120 nan 8.190 nan 0.000 0.444 111 T N 1.628 116.234 114.554 0.087 0.000 3.055 111 T HA -0.024 4.370 4.350 0.074 0.000 0.265 111 T C 0.997 175.791 174.700 0.157 0.000 1.111 111 T CA 1.168 63.361 62.100 0.155 0.000 1.118 111 T CB -0.191 68.793 68.868 0.194 0.000 0.909 111 T HN 0.532 nan 8.240 nan 0.000 0.501 112 N N 0.848 119.638 118.700 0.151 0.000 2.790 112 N HA 0.267 5.051 4.740 0.074 0.000 0.256 112 N C -2.539 173.114 175.510 0.238 0.000 1.409 112 N CA -2.179 50.986 53.050 0.193 0.000 0.799 112 N CB 1.459 40.074 38.487 0.213 0.000 1.170 112 N HN -0.098 nan 8.380 nan 0.000 0.507 113 P HA -0.025 nan 4.420 nan 0.000 0.217 113 P C 0.547 178.012 177.300 0.274 0.000 1.150 113 P CA 0.976 64.228 63.100 0.254 0.000 0.832 113 P CB 0.500 32.338 31.700 0.231 0.000 0.787 114 D N -0.497 120.042 120.400 0.233 0.000 2.097 114 D HA -0.108 4.576 4.640 0.074 0.000 0.195 114 D C 2.310 178.767 176.300 0.261 0.000 0.989 114 D CA 1.797 55.924 54.000 0.211 0.000 0.827 114 D CB -1.257 39.647 40.800 0.174 0.000 0.966 114 D HN 0.136 nan 8.370 nan 0.000 0.456 115 G N -0.027 108.976 108.800 0.338 0.000 2.422 115 G HA2 -0.281 3.723 3.960 0.074 0.000 0.218 115 G HA3 -0.281 3.723 3.960 0.074 0.000 0.218 115 G C 1.482 176.702 174.900 0.532 0.000 1.146 115 G CA 0.269 45.665 45.100 0.493 0.000 0.769 115 G HN 0.170 nan 8.290 nan 0.000 0.547 116 F N 2.465 122.597 119.950 0.304 0.000 2.095 116 F HA -0.001 4.567 4.527 0.068 0.000 0.298 116 F C 2.821 178.826 175.800 0.340 0.000 1.104 116 F CA 1.063 59.240 58.000 0.295 0.000 1.232 116 F CB -0.532 38.586 39.000 0.197 0.000 0.987 116 F HN 0.233 nan 8.300 nan 0.000 0.475 117 A N -0.605 122.385 122.820 0.283 0.000 1.933 117 A HA -0.232 4.132 4.320 0.074 0.000 0.218 117 A C 2.180 179.863 177.584 0.165 0.000 1.175 117 A CA 1.555 53.683 52.037 0.151 0.000 0.628 117 A CB -1.579 17.498 19.000 0.128 0.000 0.814 117 A HN 0.445 nan 8.150 nan 0.000 0.444 118 F N 1.744 121.720 119.950 0.043 0.000 2.171 118 F HA -0.155 4.412 4.527 0.067 0.000 0.300 118 F C 2.727 178.536 175.800 0.014 0.000 1.090 118 F CA 2.153 60.129 58.000 -0.040 0.000 1.293 118 F CB -0.397 38.475 39.000 -0.214 0.000 1.013 118 F HN 0.356 nan 8.300 nan 0.000 0.486 119 T N -3.593 111.075 114.554 0.191 0.000 3.007 119 T HA -0.172 4.222 4.350 0.074 0.000 0.270 119 T C 1.500 176.165 174.700 -0.057 0.000 1.107 119 T CA 1.839 63.991 62.100 0.087 0.000 1.118 119 T CB -0.735 68.299 68.868 0.277 0.000 0.889 119 T HN 0.457 nan 8.240 nan 0.000 0.506 120 H N 0.590 119.664 119.070 0.006 0.000 2.553 120 H HA 0.263 4.866 4.556 0.079 0.000 0.276 120 H C 2.617 177.886 175.328 -0.098 0.000 0.979 120 H CA 1.073 57.105 56.048 -0.028 0.000 1.268 120 H CB 0.487 30.141 29.762 -0.180 0.000 1.450 120 H HN 0.559 nan 8.280 nan 0.000 0.527 121 S N -0.829 114.829 115.700 -0.070 0.000 2.502 121 S HA 0.036 4.550 4.470 0.074 0.000 0.228 121 S C 1.578 176.000 174.600 -0.297 0.000 1.061 121 S CA 0.133 58.247 58.200 -0.144 0.000 0.935 121 S CB 0.549 63.684 63.200 -0.107 0.000 0.809 121 S HN 0.175 nan 8.310 nan 0.000 0.510 122 Q N 0.523 119.963 119.800 -0.600 0.000 2.620 122 Q HA 0.365 4.750 4.340 0.074 0.000 0.232 122 Q C -0.380 175.273 176.000 -0.578 0.000 0.836 122 Q CA 0.401 55.748 55.803 -0.761 0.000 0.938 122 Q CB 0.112 27.919 28.738 -1.550 0.000 1.242 122 Q HN 0.526 nan 8.270 nan 0.000 0.624 123 N N 0.714 119.039 118.700 -0.624 0.000 2.581 123 N HA 0.128 4.913 4.740 0.074 0.000 0.279 123 N C 0.123 175.601 175.510 -0.052 0.000 1.124 123 N CA 0.034 52.969 53.050 -0.191 0.000 0.833 123 N CB 1.405 39.950 38.487 0.098 0.000 1.338 123 N HN -0.120 nan 8.380 nan 0.000 0.533 124 R N 3.116 123.537 120.500 -0.132 0.000 2.170 124 R HA 0.066 4.450 4.340 0.074 0.000 0.242 124 R C 0.679 176.851 176.300 -0.213 0.000 1.145 124 R CA 1.670 57.621 56.100 -0.249 0.000 0.984 124 R CB -0.242 29.844 30.300 -0.357 0.000 0.869 124 R HN 0.685 nan 8.270 nan 0.000 0.455 125 L N -0.201 120.974 121.223 -0.080 0.000 2.653 125 L HA 0.185 4.570 4.340 0.074 0.000 0.231 125 L C 0.408 177.269 176.870 -0.015 0.000 1.153 125 L CA -0.734 54.040 54.840 -0.110 0.000 0.933 125 L CB -0.151 41.855 42.059 -0.088 0.000 1.175 125 L HN 0.219 nan 8.230 nan 0.000 0.473 126 W N 2.280 123.576 121.300 -0.007 0.000 2.181 126 W HA 0.002 4.729 4.660 0.112 0.000 0.335 126 W C 1.085 177.622 176.519 0.030 0.000 1.310 126 W CA 0.377 57.773 57.345 0.085 0.000 1.226 126 W CB 0.793 30.450 29.460 0.328 0.000 1.155 126 W HN 0.221 nan 8.180 nan 0.000 0.565 127 R N 3.088 123.235 120.500 -0.590 0.000 2.350 127 R HA 0.113 4.497 4.340 0.074 0.000 0.199 127 R C 0.337 176.500 176.300 -0.229 0.000 0.876 127 R CA 0.052 55.943 56.100 -0.349 0.000 1.062 127 R CB 0.167 30.180 30.300 -0.479 0.000 1.263 127 R HN 0.295 nan 8.270 nan 0.000 0.641 128 K N 1.366 121.374 120.400 -0.654 0.000 2.155 128 K HA 0.115 4.480 4.320 0.074 0.000 0.237 128 K C 0.339 177.098 176.600 0.265 0.000 1.040 128 K CA 0.293 56.469 56.287 -0.185 0.000 0.912 128 K CB 0.814 33.117 32.500 -0.329 0.000 1.137 128 K HN 0.186 nan 8.250 nan 0.000 0.498 129 T N -0.780 113.916 114.554 0.238 0.000 2.750 129 T HA 0.105 4.500 4.350 0.074 0.000 0.351 129 T C 0.824 175.712 174.700 0.314 0.000 1.082 129 T CA -0.212 62.037 62.100 0.249 0.000 1.022 129 T CB 0.363 69.295 68.868 0.107 0.000 1.249 129 T HN 0.401 nan 8.240 nan 0.000 0.520 130 R N 0.290 120.852 120.500 0.103 0.000 2.629 130 R HA 0.256 4.641 4.340 0.074 0.000 0.408 130 R C 0.393 176.541 176.300 -0.253 0.000 1.057 130 R CA -0.231 55.839 56.100 -0.049 0.000 1.119 130 R CB -0.147 30.091 30.300 -0.102 0.000 1.403 130 R HN 0.846 nan 8.270 nan 0.000 0.576 131 S N -0.236 115.178 115.700 -0.477 0.000 2.568 131 S HA 0.198 4.712 4.470 0.074 0.000 0.282 131 S C 0.693 174.932 174.600 -0.601 0.000 1.338 131 S CA -0.533 56.948 58.200 -1.199 0.000 1.045 131 S CB 1.586 64.309 63.200 -0.796 0.000 0.873 131 S HN -0.067 nan 8.310 nan 0.000 0.516 132 V N 3.327 122.909 119.914 -0.554 0.000 2.432 132 V HA 0.239 4.404 4.120 0.074 0.000 0.271 132 V C 0.542 176.598 176.094 -0.063 0.000 1.046 132 V CA -0.387 61.838 62.300 -0.125 0.000 0.945 132 V CB 0.873 32.735 31.823 0.065 0.000 0.992 132 V HN 1.029 nan 8.190 nan 0.000 0.471 133 T N 4.304 118.839 114.554 -0.031 0.000 2.743 133 T HA 0.247 4.641 4.350 0.074 0.000 0.293 133 T C 0.452 175.159 174.700 0.012 0.000 0.945 133 T CA -0.376 61.727 62.100 0.006 0.000 1.030 133 T CB 0.729 69.577 68.868 -0.034 0.000 0.912 133 T HN 0.894 nan 8.240 nan 0.000 0.483 134 S N 2.983 118.706 115.700 0.039 0.000 2.560 134 S HA 0.173 4.687 4.470 0.074 0.000 0.284 134 S C 0.805 175.416 174.600 0.018 0.000 1.327 134 S CA -0.646 57.576 58.200 0.037 0.000 1.055 134 S CB 0.211 63.443 63.200 0.054 0.000 0.868 134 S HN 0.781 nan 8.310 nan 0.000 0.506 135 S N -0.000 115.707 115.700 0.012 0.000 3.641 135 S HA -0.133 4.382 4.470 0.074 0.000 0.346 135 S C -0.008 174.581 174.600 -0.018 0.000 1.074 135 S CA 0.936 59.137 58.200 0.002 0.000 1.026 135 S CB -1.994 61.211 63.200 0.009 0.000 0.908 135 S HN 1.316 nan 8.310 nan 0.000 0.479 136 S N -0.839 114.845 115.700 -0.027 0.000 2.564 136 S HA 0.690 5.205 4.470 0.074 0.000 0.274 136 S C 0.446 175.025 174.600 -0.035 0.000 1.124 136 S CA -1.000 57.170 58.200 -0.050 0.000 0.869 136 S CB 1.105 64.247 63.200 -0.098 0.000 1.105 136 S HN 0.254 nan 8.310 nan 0.000 0.472 137 L N 1.413 122.615 121.223 -0.035 0.000 2.591 137 L HA 0.298 4.682 4.340 0.074 0.000 0.228 137 L C 0.266 177.125 176.870 -0.018 0.000 1.133 137 L CA 0.009 54.837 54.840 -0.020 0.000 0.880 137 L CB -0.176 41.875 42.059 -0.013 0.000 1.033 137 L HN 0.440 nan 8.230 nan 0.000 0.450 138 c N -0.302 118.277 118.600 -0.035 0.000 2.399 138 c HA 0.663 5.278 4.570 0.074 0.000 0.348 138 c C 0.447 174.532 174.090 -0.008 0.000 1.183 138 c CA -0.626 55.696 56.329 -0.012 0.000 2.023 138 c CB 2.596 45.083 42.510 -0.038 0.000 2.361 138 c HN -0.048 nan 8.230 nan 0.000 0.521 139 V N 1.521 121.475 119.914 0.067 0.000 2.769 139 V HA 0.918 5.082 4.120 0.074 0.000 0.312 139 V C 0.299 176.531 176.094 0.230 0.000 1.061 139 V CA 0.829 63.165 62.300 0.060 0.000 0.931 139 V CB 1.501 33.281 31.823 -0.070 0.000 1.010 139 V HN 1.437 nan 8.190 nan 0.000 0.433 140 G N 2.994 111.879 108.800 0.141 0.000 2.692 140 G HA2 0.071 4.075 3.960 0.074 0.000 0.686 140 G HA3 0.071 4.075 3.960 0.074 0.000 0.686 140 G C -1.324 173.698 174.900 0.204 0.000 1.243 140 G CA -0.373 44.852 45.100 0.210 0.000 0.782 140 G HN 0.905 nan 8.290 nan 0.000 0.625 141 V N 1.707 121.696 119.914 0.126 0.000 2.769 141 V HA 0.557 4.721 4.120 0.074 0.000 0.312 141 V C 0.001 176.126 176.094 0.052 0.000 1.061 141 V CA -0.603 61.739 62.300 0.069 0.000 0.931 141 V CB 1.957 33.736 31.823 -0.072 0.000 1.010 141 V HN 0.938 nan 8.190 nan 0.000 0.433 142 D N 2.791 123.219 120.400 0.048 0.000 2.342 142 D HA 0.227 4.911 4.640 0.074 0.000 0.260 142 D C 0.966 177.374 176.300 0.180 0.000 1.278 142 D CA 0.427 54.508 54.000 0.135 0.000 0.910 142 D CB 1.669 42.551 40.800 0.137 0.000 1.079 142 D HN 0.650 nan 8.370 nan 0.000 0.496 143 A N 4.513 127.454 122.820 0.201 0.000 2.019 143 A HA -0.206 4.159 4.320 0.074 0.000 0.219 143 A C 1.798 179.583 177.584 0.335 0.000 1.164 143 A CA 0.799 52.938 52.037 0.169 0.000 0.644 143 A CB -0.224 18.863 19.000 0.145 0.000 0.805 143 A HN 0.546 nan 8.150 nan 0.000 0.449 144 N N -0.436 118.477 118.700 0.355 0.000 2.362 144 N HA 0.079 4.863 4.740 0.074 0.000 0.211 144 N C 0.698 176.437 175.510 0.382 0.000 1.170 144 N CA 0.209 53.509 53.050 0.417 0.000 0.828 144 N CB -0.202 38.436 38.487 0.253 0.000 1.034 144 N HN 0.440 nan 8.380 nan 0.000 0.475 145 R N -1.181 119.530 120.500 0.351 0.000 2.590 145 R HA 0.258 4.643 4.340 0.074 0.000 0.410 145 R C 0.604 177.081 176.300 0.295 0.000 1.010 145 R CA -0.079 56.183 56.100 0.269 0.000 1.155 145 R CB 0.172 30.574 30.300 0.169 0.000 1.455 145 R HN 0.146 nan 8.270 nan 0.000 0.567 146 N N -0.195 118.702 118.700 0.329 0.000 2.205 146 N HA 0.030 4.814 4.740 0.074 0.000 0.201 146 N C -0.518 175.013 175.510 0.035 0.000 1.128 146 N CA -0.087 53.069 53.050 0.177 0.000 0.867 146 N CB 0.482 38.915 38.487 -0.090 0.000 0.996 146 N HN 0.030 nan 8.380 nan 0.000 0.503 147 W N 1.179 122.510 121.300 0.051 0.000 2.215 147 W HA 0.211 4.912 4.660 0.068 0.000 0.342 147 W C 0.653 177.180 176.519 0.014 0.000 1.237 147 W CA -0.468 56.828 57.345 -0.083 0.000 1.283 147 W CB 0.267 29.688 29.460 -0.065 0.000 1.131 147 W HN -0.092 nan 8.180 nan 0.000 0.606 148 D N 1.657 122.172 120.400 0.192 0.000 2.801 148 D HA 0.360 5.044 4.640 0.074 0.000 0.232 148 D C -0.882 175.583 176.300 0.275 0.000 1.128 148 D CA 0.195 54.313 54.000 0.197 0.000 1.003 148 D CB -0.592 40.315 40.800 0.177 0.000 1.110 148 D HN 0.343 nan 8.370 nan 0.000 0.477 149 A N 0.270 123.182 122.820 0.153 0.000 2.569 149 A HA 0.578 4.943 4.320 0.074 0.000 0.282 149 A C 0.952 178.197 177.584 -0.566 0.000 1.165 149 A CA -0.266 51.671 52.037 -0.166 0.000 0.747 149 A CB 0.792 19.836 19.000 0.072 0.000 1.215 149 A HN 0.309 nan 8.150 nan 0.000 0.431 150 G N 1.193 109.490 108.800 -0.839 0.000 2.249 150 G HA2 -0.235 3.769 3.960 0.074 0.000 0.273 150 G HA3 -0.235 3.769 3.960 0.074 0.000 0.273 150 G C 0.120 174.899 174.900 -0.202 0.000 1.036 150 G CA 0.501 45.226 45.100 -0.626 0.000 0.824 150 G HN 1.708 nan 8.290 nan 0.000 0.504 151 F N 0.693 120.508 119.950 -0.226 0.000 2.607 151 F HA 0.384 4.957 4.527 0.077 0.000 0.374 151 F C 1.567 177.224 175.800 -0.239 0.000 1.104 151 F CA 1.468 59.355 58.000 -0.188 0.000 1.296 151 F CB 0.552 39.455 39.000 -0.161 0.000 1.085 151 F HN 1.071 nan 8.300 nan 0.000 0.584 152 G N 3.693 111.706 108.800 -1.313 0.000 2.184 152 G HA2 -0.321 3.684 3.960 0.074 0.000 0.264 152 G HA3 -0.321 3.684 3.960 0.074 0.000 0.264 152 G C 0.470 175.161 174.900 -0.348 0.000 0.975 152 G CA 0.361 44.807 45.100 -1.090 0.000 0.642 152 G HN 0.709 nan 8.290 nan 0.000 0.536 153 K N 0.651 120.915 120.400 -0.227 0.000 2.102 153 K HA 0.675 5.040 4.320 0.074 0.000 0.244 153 K C 1.127 177.705 176.600 -0.037 0.000 1.021 153 K CA -0.196 56.043 56.287 -0.080 0.000 0.913 153 K CB 0.745 33.223 32.500 -0.037 0.000 1.062 153 K HN 0.604 nan 8.250 nan 0.000 0.485 154 A N 0.311 123.128 122.820 -0.004 0.000 2.587 154 A HA 0.293 4.657 4.320 0.074 0.000 0.233 154 A C 1.035 178.610 177.584 -0.016 0.000 1.049 154 A CA 1.158 53.204 52.037 0.015 0.000 0.754 154 A CB -0.740 18.276 19.000 0.027 0.000 0.977 154 A HN 0.911 nan 8.150 nan 0.000 0.509 155 G N -0.490 108.319 108.800 0.015 0.000 2.168 155 G HA2 0.407 4.411 3.960 0.074 0.000 0.197 155 G HA3 0.407 4.411 3.960 0.074 0.000 0.197 155 G C 0.135 175.059 174.900 0.040 0.000 0.997 155 G CA 0.520 45.613 45.100 -0.011 0.000 0.658 155 G HN 2.578 nan 8.290 nan 0.000 0.513 156 A N -1.236 121.617 122.820 0.055 0.000 2.601 156 A HA 0.942 5.306 4.320 0.074 0.000 0.291 156 A C -0.378 177.228 177.584 0.036 0.000 1.075 156 A CA 0.557 52.632 52.037 0.062 0.000 0.671 156 A CB 1.055 20.117 19.000 0.103 0.000 1.277 156 A HN 1.746 nan 8.150 nan 0.000 0.417 157 S N -0.500 115.147 115.700 -0.088 0.000 2.537 157 S HA 0.555 5.070 4.470 0.074 0.000 0.301 157 S C 0.991 175.342 174.600 -0.414 0.000 1.092 157 S CA 0.293 58.410 58.200 -0.138 0.000 1.048 157 S CB 1.290 64.456 63.200 -0.057 0.000 1.053 157 S HN 1.800 nan 8.310 nan 0.000 0.501 158 S N 2.345 117.924 115.700 -0.202 0.000 2.593 158 S HA 0.125 4.639 4.470 0.074 0.000 0.217 158 S C 0.731 175.339 174.600 0.014 0.000 0.966 158 S CA -0.041 58.102 58.200 -0.095 0.000 0.914 158 S CB -0.178 63.068 63.200 0.076 0.000 0.776 158 S HN 0.658 nan 8.310 nan 0.000 0.523 159 S N 2.798 118.459 115.700 -0.064 0.000 2.448 159 S HA 0.353 4.867 4.470 0.074 0.000 0.279 159 S C -1.770 172.554 174.600 -0.460 0.000 1.195 159 S CA -1.424 56.667 58.200 -0.182 0.000 1.051 159 S CB 0.898 64.029 63.200 -0.115 0.000 0.948 159 S HN 0.054 nan 8.310 nan 0.000 0.493 160 P HA -0.011 nan 4.420 nan 0.000 0.218 160 P C 0.937 177.916 177.300 -0.534 0.000 1.148 160 P CA 0.889 63.264 63.100 -1.207 0.000 0.822 160 P CB 0.006 31.270 31.700 -0.726 0.000 0.784 161 c N -1.665 116.760 118.600 -0.291 0.000 2.522 161 c HA 0.142 4.756 4.570 0.074 0.000 0.271 161 c C 1.550 175.569 174.090 -0.118 0.000 1.425 161 c CA -0.008 56.234 56.329 -0.144 0.000 1.751 161 c CB -1.701 40.753 42.510 -0.094 0.000 1.775 161 c HN 0.215 nan 8.230 nan 0.000 0.557 162 S N 0.902 116.525 115.700 -0.129 0.000 2.564 162 S HA 0.061 4.576 4.470 0.074 0.000 0.278 162 S C 1.210 175.760 174.600 -0.084 0.000 1.333 162 S CA -0.122 58.029 58.200 -0.081 0.000 1.048 162 S CB 0.514 63.683 63.200 -0.050 0.000 0.900 162 S HN 0.411 nan 8.310 nan 0.000 0.505 163 E N 2.124 122.253 120.200 -0.118 0.000 2.338 163 E HA -0.062 4.333 4.350 0.074 0.000 0.197 163 E C 1.535 178.062 176.600 -0.121 0.000 1.007 163 E CA 1.202 57.492 56.400 -0.184 0.000 0.849 163 E CB -0.262 29.318 29.700 -0.200 0.000 0.774 163 E HN 0.838 nan 8.360 nan 0.000 0.506 164 T N -2.397 112.126 114.554 -0.052 0.000 3.174 164 T HA 0.044 4.439 4.350 0.074 0.000 0.269 164 T C 0.344 175.047 174.700 0.005 0.000 1.017 164 T CA -0.672 61.421 62.100 -0.011 0.000 0.899 164 T CB -0.616 68.253 68.868 0.001 0.000 1.077 164 T HN -0.058 nan 8.240 nan 0.000 0.552 165 Y N 4.560 124.774 120.300 -0.144 0.000 2.721 165 Y HA 0.116 4.706 4.550 0.066 0.000 0.329 165 Y C 1.205 177.025 175.900 -0.134 0.000 1.211 165 Y CA -0.675 57.295 58.100 -0.215 0.000 1.512 165 Y CB 0.378 38.738 38.460 -0.168 0.000 1.249 165 Y HN 0.491 nan 8.280 nan 0.000 0.549 166 H N 3.787 122.586 119.070 -0.451 0.000 2.539 166 H HA 0.459 5.061 4.556 0.075 0.000 0.269 166 H C 1.027 176.065 175.328 -0.484 0.000 0.980 166 H CA -0.551 55.254 56.048 -0.405 0.000 1.152 166 H CB -0.502 28.977 29.762 -0.473 0.000 1.407 166 H HN 0.916 nan 8.280 nan 0.000 0.564 167 G N 0.738 108.887 108.800 -1.086 0.000 2.782 167 G HA2 -0.280 3.725 3.960 0.074 0.000 0.228 167 G HA3 -0.280 3.725 3.960 0.074 0.000 0.228 167 G C 0.528 175.371 174.900 -0.095 0.000 1.372 167 G CA -0.088 44.602 45.100 -0.682 0.000 0.862 167 G HN 0.331 nan 8.290 nan 0.000 0.547 168 K N -0.585 119.779 120.400 -0.060 0.000 2.243 168 K HA 0.145 4.510 4.320 0.074 0.000 0.201 168 K C 0.728 177.472 176.600 0.240 0.000 1.051 168 K CA 1.930 58.306 56.287 0.149 0.000 0.970 168 K CB 0.115 32.715 32.500 0.167 0.000 0.755 168 K HN 0.713 nan 8.250 nan 0.000 0.465 169 Y N -3.206 117.099 120.300 0.007 0.000 2.656 169 Y HA 0.542 5.139 4.550 0.078 0.000 0.334 169 Y C -1.102 174.184 175.900 -1.023 0.000 1.179 169 Y CA -1.903 55.931 58.100 -0.445 0.000 1.050 169 Y CB 0.567 38.869 38.460 -0.264 0.000 1.308 169 Y HN -0.163 nan 8.280 nan 0.000 0.456 170 A N 1.651 123.552 122.820 -1.532 0.000 2.531 170 A HA 0.280 4.645 4.320 0.074 0.000 0.236 170 A C 0.477 177.779 177.584 -0.470 0.000 1.062 170 A CA 0.552 51.901 52.037 -1.145 0.000 0.760 170 A CB -1.005 17.528 19.000 -0.779 0.000 0.995 170 A HN 1.113 nan 8.150 nan 0.000 0.501 171 N N -0.132 118.296 118.700 -0.453 0.000 2.828 171 N HA -0.275 4.510 4.740 0.074 0.000 0.248 171 N C 1.178 176.517 175.510 -0.285 0.000 1.044 171 N CA 0.814 53.632 53.050 -0.387 0.000 0.851 171 N CB -1.336 36.972 38.487 -0.298 0.000 1.136 171 N HN 0.981 nan 8.380 nan 0.000 0.572 172 S N -0.339 115.053 115.700 -0.514 0.000 2.400 172 S HA -0.142 4.373 4.470 0.074 0.000 0.232 172 S C 0.642 175.057 174.600 -0.308 0.000 1.025 172 S CA 0.880 58.654 58.200 -0.710 0.000 0.993 172 S CB 0.162 62.611 63.200 -1.252 0.000 0.808 172 S HN 0.206 nan 8.310 nan 0.000 0.478 173 E N 1.564 121.599 120.200 -0.274 0.000 2.223 173 E HA 0.220 4.615 4.350 0.074 0.000 0.282 173 E C 0.997 177.518 176.600 -0.132 0.000 1.046 173 E CA -0.140 56.165 56.400 -0.159 0.000 0.857 173 E CB 1.529 31.141 29.700 -0.147 0.000 1.055 173 E HN 0.117 nan 8.360 nan 0.000 0.409 174 V N 3.922 123.816 119.914 -0.033 0.000 2.469 174 V HA -0.322 3.842 4.120 0.074 0.000 0.251 174 V C 1.400 177.462 176.094 -0.053 0.000 1.064 174 V CA 2.159 64.443 62.300 -0.026 0.000 1.066 174 V CB -0.013 31.831 31.823 0.034 0.000 0.667 174 V HN 0.570 nan 8.190 nan 0.000 0.461 175 E N -0.315 119.868 120.200 -0.029 0.000 2.160 175 E HA -0.153 4.241 4.350 0.074 0.000 0.195 175 E C 2.027 178.568 176.600 -0.099 0.000 0.991 175 E CA 1.667 58.061 56.400 -0.010 0.000 0.810 175 E CB -0.255 29.473 29.700 0.047 0.000 0.742 175 E HN 0.574 nan 8.360 nan 0.000 0.466 176 V N 0.397 120.155 119.914 -0.261 0.000 2.426 176 V HA -0.119 4.045 4.120 0.074 0.000 0.242 176 V C 2.202 177.922 176.094 -0.622 0.000 1.036 176 V CA 1.210 63.141 62.300 -0.614 0.000 1.044 176 V CB -0.300 30.977 31.823 -0.910 0.000 0.688 176 V HN 0.151 nan 8.190 nan 0.000 0.462 177 K N 0.225 120.372 120.400 -0.421 0.000 2.113 177 K HA -0.202 4.162 4.320 0.074 0.000 0.208 177 K C 2.344 178.819 176.600 -0.209 0.000 1.047 177 K CA 1.854 57.953 56.287 -0.313 0.000 0.928 177 K CB -0.183 32.211 32.500 -0.177 0.000 0.716 177 K HN 0.416 nan 8.250 nan 0.000 0.446 178 S N 1.012 116.628 115.700 -0.140 0.000 2.359 178 S HA -0.145 4.370 4.470 0.074 0.000 0.224 178 S C 1.893 176.478 174.600 -0.025 0.000 1.035 178 S CA 1.481 59.655 58.200 -0.043 0.000 1.018 178 S CB -0.204 62.992 63.200 -0.007 0.000 0.876 178 S HN 0.272 nan 8.310 nan 0.000 0.448 179 I N 0.803 121.313 120.570 -0.100 0.000 2.202 179 I HA -0.128 4.087 4.170 0.074 0.000 0.242 179 I C 2.207 178.222 176.117 -0.169 0.000 1.091 179 I CA 0.740 61.959 61.300 -0.135 0.000 1.368 179 I CB -0.502 37.457 38.000 -0.068 0.000 1.058 179 I HN 0.119 nan 8.210 nan 0.000 0.410 180 V N 0.961 120.685 119.914 -0.317 0.000 2.255 180 V HA -0.333 3.832 4.120 0.074 0.000 0.247 180 V C 2.108 178.183 176.094 -0.030 0.000 1.051 180 V CA 2.202 64.304 62.300 -0.329 0.000 1.018 180 V CB -0.662 30.819 31.823 -0.570 0.000 0.641 180 V HN 0.410 nan 8.190 nan 0.000 0.445 181 D N -0.822 119.563 120.400 -0.025 0.000 2.144 181 D HA -0.169 4.516 4.640 0.074 0.000 0.199 181 D C 1.848 178.217 176.300 0.116 0.000 0.984 181 D CA 1.233 55.264 54.000 0.052 0.000 0.834 181 D CB -0.322 40.505 40.800 0.044 0.000 0.955 181 D HN 0.460 nan 8.370 nan 0.000 0.465 182 F N 1.201 121.149 119.950 -0.003 0.000 2.102 182 F HA -0.187 4.384 4.527 0.074 0.000 0.298 182 F C 2.183 178.033 175.800 0.082 0.000 1.105 182 F CA 1.014 59.040 58.000 0.044 0.000 1.239 182 F CB -0.297 38.724 39.000 0.034 0.000 0.991 182 F HN -0.214 nan 8.300 nan 0.000 0.474 183 V N 0.656 120.574 119.914 0.007 0.000 2.358 183 V HA -0.284 3.880 4.120 0.074 0.000 0.246 183 V C 2.445 178.621 176.094 0.138 0.000 1.047 183 V CA 2.084 64.355 62.300 -0.048 0.000 1.035 183 V CB -0.661 31.119 31.823 -0.072 0.000 0.658 183 V HN 0.255 nan 8.190 nan 0.000 0.452 184 K N -0.124 120.375 120.400 0.165 0.000 2.026 184 K HA -0.259 4.106 4.320 0.074 0.000 0.208 184 K C 1.984 178.634 176.600 0.084 0.000 1.048 184 K CA 2.089 58.464 56.287 0.147 0.000 0.929 184 K CB -0.318 32.279 32.500 0.161 0.000 0.713 184 K HN 0.546 nan 8.250 nan 0.000 0.439 185 D N 0.026 120.448 120.400 0.038 0.000 2.144 185 D HA -0.201 4.483 4.640 0.074 0.000 0.200 185 D C 1.999 178.279 176.300 -0.033 0.000 0.978 185 D CA 1.023 55.022 54.000 -0.003 0.000 0.833 185 D CB 0.052 40.845 40.800 -0.012 0.000 0.961 185 D HN 0.222 nan 8.370 nan 0.000 0.470 186 H N -0.128 118.830 119.070 -0.188 0.000 2.353 186 H HA -0.078 4.523 4.556 0.075 0.000 0.300 186 H C 1.805 177.099 175.328 -0.057 0.000 1.090 186 H CA 2.263 58.196 56.048 -0.192 0.000 1.327 186 H CB -0.288 29.318 29.762 -0.260 0.000 1.383 186 H HN 0.355 nan 8.280 nan 0.000 0.508 187 G N 0.692 109.637 108.800 0.242 0.000 2.257 187 G HA2 -0.343 3.661 3.960 0.074 0.000 0.267 187 G HA3 -0.343 3.661 3.960 0.074 0.000 0.267 187 G C 0.798 175.832 174.900 0.224 0.000 0.984 187 G CA 0.818 46.020 45.100 0.171 0.000 0.626 187 G HN 0.558 nan 8.290 nan 0.000 0.540 188 N N -0.267 118.692 118.700 0.431 0.000 2.480 188 N HA 0.397 5.181 4.740 0.074 0.000 0.281 188 N C -0.419 175.169 175.510 0.130 0.000 1.381 188 N CA -0.601 52.593 53.050 0.240 0.000 0.903 188 N CB -0.079 38.490 38.487 0.137 0.000 1.274 188 N HN 0.187 nan 8.380 nan 0.000 0.505 189 F N 0.736 120.787 119.950 0.169 0.000 2.456 189 F HA 0.271 4.843 4.527 0.076 0.000 0.358 189 F C 1.663 177.574 175.800 0.184 0.000 1.095 189 F CA -0.125 57.965 58.000 0.150 0.000 1.216 189 F CB 1.270 40.364 39.000 0.156 0.000 1.125 189 F HN -0.129 nan 8.300 nan 0.000 0.549 190 K N 2.196 122.820 120.400 0.372 0.000 2.370 190 K HA 0.413 4.778 4.320 0.074 0.000 0.194 190 K C 0.056 176.946 176.600 0.482 0.000 1.070 190 K CA 0.280 56.779 56.287 0.352 0.000 0.998 190 K CB 0.631 33.313 32.500 0.304 0.000 0.911 190 K HN 0.518 nan 8.250 nan 0.000 0.533 191 A N 0.747 123.893 122.820 0.544 0.000 2.475 191 A HA 0.728 5.093 4.320 0.074 0.000 0.301 191 A C -1.822 176.178 177.584 0.694 0.000 1.059 191 A CA -0.575 51.824 52.037 0.603 0.000 0.710 191 A CB 1.287 20.597 19.000 0.517 0.000 1.288 191 A HN 0.095 nan 8.150 nan 0.000 0.408 192 F N 2.320 122.567 119.950 0.494 0.000 2.831 192 F HA 0.604 5.173 4.527 0.070 0.000 0.346 192 F C -2.072 174.038 175.800 0.516 0.000 1.224 192 F CA -0.768 57.536 58.000 0.506 0.000 1.048 192 F CB 1.365 40.553 39.000 0.313 0.000 1.339 192 F HN 0.340 nan 8.300 nan 0.000 0.514 193 L N 4.729 126.229 121.223 0.460 0.000 2.298 193 L HA 0.520 4.904 4.340 0.074 0.000 0.284 193 L C -0.228 176.883 176.870 0.402 0.000 1.013 193 L CA -0.541 54.608 54.840 0.515 0.000 0.824 193 L CB 1.604 43.950 42.059 0.478 0.000 1.221 193 L HN 0.502 nan 8.230 nan 0.000 0.418 194 S N 4.723 120.735 115.700 0.520 0.000 2.429 194 S HA 0.646 5.160 4.470 0.074 0.000 0.302 194 S C -0.171 174.776 174.600 0.578 0.000 1.115 194 S CA -0.525 57.971 58.200 0.494 0.000 1.095 194 S CB 0.936 64.452 63.200 0.528 0.000 0.987 194 S HN 0.244 nan 8.310 nan 0.000 0.474 195 I N 4.374 125.204 120.570 0.432 0.000 2.336 195 I HA 0.453 4.667 4.170 0.074 0.000 0.292 195 I C 0.549 176.844 176.117 0.296 0.000 0.991 195 I CA -0.244 61.298 61.300 0.403 0.000 1.227 195 I CB 0.380 38.505 38.000 0.209 0.000 1.366 195 I HN 0.635 nan 8.210 nan 0.000 0.466 196 H N 3.056 122.310 119.070 0.307 0.000 2.941 196 H HA 0.667 5.261 4.556 0.064 0.000 0.344 196 H C -0.549 174.971 175.328 0.319 0.000 1.235 196 H CA -0.645 55.587 56.048 0.306 0.000 1.149 196 H CB 2.652 32.599 29.762 0.308 0.000 1.885 196 H HN 0.642 nan 8.280 nan 0.000 0.558 197 S N 0.029 116.017 115.700 0.481 0.000 2.618 197 S HA 0.590 5.105 4.470 0.074 0.000 0.277 197 S C -1.423 173.413 174.600 0.392 0.000 1.138 197 S CA -0.842 57.610 58.200 0.421 0.000 0.844 197 S CB 2.078 65.532 63.200 0.424 0.000 1.127 197 S HN 0.634 nan 8.310 nan 0.000 0.474 198 Y N -1.737 118.631 120.300 0.112 0.000 2.662 198 Y HA 0.918 5.527 4.550 0.098 0.000 0.335 198 Y C 0.578 176.458 175.900 -0.033 0.000 1.066 198 Y CA -0.918 57.190 58.100 0.013 0.000 1.116 198 Y CB 1.388 39.773 38.460 -0.125 0.000 1.308 198 Y HN 0.733 nan 8.280 nan 0.000 0.502 199 S N -1.223 114.549 115.700 0.119 0.000 4.644 199 S HA -0.106 4.408 4.470 0.074 0.000 0.044 199 S C -0.498 174.022 174.600 -0.135 0.000 0.859 199 S CA 0.057 58.261 58.200 0.006 0.000 0.954 199 S CB -0.898 62.238 63.200 -0.106 0.000 0.400 199 S HN 0.800 nan 8.310 nan 0.000 0.800 200 Q N 0.444 120.066 119.800 -0.296 0.000 2.456 200 Q HA -0.157 4.228 4.340 0.074 0.000 0.325 200 Q C -1.006 174.525 176.000 -0.782 0.000 1.453 200 Q CA 0.874 56.091 55.803 -0.976 0.000 0.848 200 Q CB -1.316 26.980 28.738 -0.736 0.000 1.123 200 Q HN 0.616 nan 8.270 nan 0.000 0.374 201 L N 0.581 121.625 121.223 -0.299 0.000 2.370 201 L HA 0.743 5.127 4.340 0.074 0.000 0.266 201 L C -0.686 176.362 176.870 0.297 0.000 1.002 201 L CA -1.257 53.619 54.840 0.060 0.000 0.818 201 L CB 1.449 43.517 42.059 0.014 0.000 1.325 201 L HN 0.113 nan 8.230 nan 0.000 0.418 202 L N 3.439 124.818 121.223 0.260 0.000 2.343 202 L HA 0.630 5.015 4.340 0.074 0.000 0.278 202 L C -1.394 175.533 176.870 0.096 0.000 0.996 202 L CA -0.302 54.550 54.840 0.020 0.000 0.831 202 L CB 1.310 43.270 42.059 -0.165 0.000 1.232 202 L HN 0.314 nan 8.230 nan 0.000 0.413 203 L N 6.009 127.277 121.223 0.074 0.000 2.362 203 L HA 0.613 4.997 4.340 0.074 0.000 0.271 203 L C -0.580 176.331 176.870 0.068 0.000 1.002 203 L CA -0.502 54.330 54.840 -0.014 0.000 0.818 203 L CB 1.628 43.656 42.059 -0.051 0.000 1.298 203 L HN 0.634 nan 8.230 nan 0.000 0.420 204 Y N 1.007 121.287 120.300 -0.033 0.000 2.630 204 Y HA 0.882 5.479 4.550 0.079 0.000 0.337 204 Y C -2.695 173.022 175.900 -0.305 0.000 1.051 204 Y CA -3.491 54.445 58.100 -0.273 0.000 1.121 204 Y CB 0.115 38.336 38.460 -0.398 0.000 1.299 204 Y HN 0.403 nan 8.280 nan 0.000 0.498 205 P HA 0.163 nan 4.420 nan 0.000 0.274 205 P C -1.370 175.664 177.300 -0.444 0.000 1.246 205 P CA 0.091 62.925 63.100 -0.444 0.000 0.795 205 P CB 0.454 31.639 31.700 -0.858 0.000 1.006 206 Y N -1.241 118.925 120.300 -0.223 0.000 2.568 206 Y HA 0.520 5.113 4.550 0.071 0.000 0.327 206 Y C 1.862 177.645 175.900 -0.194 0.000 1.163 206 Y CA 0.079 58.041 58.100 -0.229 0.000 1.219 206 Y CB 0.538 38.753 38.460 -0.409 0.000 1.308 206 Y HN 0.401 nan 8.280 nan 0.000 0.503 207 G N -0.636 108.219 108.800 0.090 0.000 2.608 207 G HA2 -0.149 3.855 3.960 0.074 0.000 0.210 207 G HA3 -0.149 3.855 3.960 0.074 0.000 0.210 207 G C 1.015 175.906 174.900 -0.014 0.000 1.139 207 G CA 0.346 45.452 45.100 0.010 0.000 0.812 207 G HN 0.772 nan 8.290 nan 0.000 0.529 208 Y N 0.319 120.603 120.300 -0.026 0.000 2.523 208 Y HA 0.469 5.061 4.550 0.070 0.000 0.279 208 Y C 0.580 176.403 175.900 -0.128 0.000 1.139 208 Y CA 0.339 58.382 58.100 -0.095 0.000 1.296 208 Y CB -0.025 38.387 38.460 -0.080 0.000 1.045 208 Y HN 0.031 nan 8.280 nan 0.000 0.538 209 T N -0.298 113.939 114.554 -0.530 0.000 2.923 209 T HA 0.242 4.636 4.350 0.074 0.000 0.311 209 T C 0.752 175.301 174.700 -0.252 0.000 1.183 209 T CA -0.008 61.831 62.100 -0.434 0.000 1.020 209 T CB 1.388 69.832 68.868 -0.706 0.000 1.165 209 T HN 0.278 nan 8.240 nan 0.000 0.482 210 T N 1.114 115.576 114.554 -0.153 0.000 3.035 210 T HA 0.119 4.513 4.350 0.074 0.000 0.268 210 T C 0.836 175.501 174.700 -0.059 0.000 1.109 210 T CA 0.506 62.553 62.100 -0.087 0.000 1.119 210 T CB -0.284 68.549 68.868 -0.058 0.000 0.900 210 T HN 0.653 nan 8.240 nan 0.000 0.503 211 Q N 2.240 121.995 119.800 -0.076 0.000 2.263 211 Q HA 0.186 4.570 4.340 0.074 0.000 0.289 211 Q C -0.359 175.667 176.000 0.043 0.000 1.061 211 Q CA -0.225 55.563 55.803 -0.024 0.000 0.927 211 Q CB 0.442 29.155 28.738 -0.042 0.000 1.154 211 Q HN 0.399 nan 8.270 nan 0.000 0.378 212 S N 2.899 118.617 115.700 0.030 0.000 2.576 212 S HA 0.199 4.714 4.470 0.074 0.000 0.276 212 S C 0.461 175.072 174.600 0.018 0.000 1.339 212 S CA -0.641 57.571 58.200 0.020 0.000 1.039 212 S CB 0.241 63.446 63.200 0.009 0.000 0.902 212 S HN 0.521 nan 8.310 nan 0.000 0.516 213 I N 0.330 120.834 120.570 -0.110 0.000 2.696 213 I HA 0.247 4.462 4.170 0.074 0.000 0.284 213 I C -1.831 174.251 176.117 -0.059 0.000 1.129 213 I CA -1.842 59.349 61.300 -0.181 0.000 1.410 213 I CB -0.059 37.511 38.000 -0.717 0.000 1.399 213 I HN 0.335 nan 8.210 nan 0.000 0.579 214 P HA -0.156 nan 4.420 nan 0.000 0.217 214 P C 0.493 177.792 177.300 -0.003 0.000 1.148 214 P CA 1.414 64.537 63.100 0.039 0.000 0.828 214 P CB -0.021 31.723 31.700 0.072 0.000 0.783 215 D N -1.163 119.230 120.400 -0.011 0.000 2.358 215 D HA 0.005 4.689 4.640 0.074 0.000 0.224 215 D C 1.606 177.800 176.300 -0.176 0.000 1.123 215 D CA 0.015 53.977 54.000 -0.064 0.000 0.833 215 D CB 0.105 40.897 40.800 -0.012 0.000 0.946 215 D HN 0.252 nan 8.370 nan 0.000 0.505 216 K N 0.787 121.071 120.400 -0.193 0.000 2.044 216 K HA -0.157 4.207 4.320 0.074 0.000 0.210 216 K C 1.690 178.146 176.600 -0.240 0.000 1.049 216 K CA 1.382 57.505 56.287 -0.274 0.000 0.927 216 K CB 0.152 32.578 32.500 -0.124 0.000 0.713 216 K HN -0.081 nan 8.250 nan 0.000 0.443 217 T N 0.844 115.328 114.554 -0.116 0.000 2.652 217 T HA -0.203 4.192 4.350 0.074 0.000 0.267 217 T C 1.685 176.340 174.700 -0.076 0.000 1.039 217 T CA 1.776 63.836 62.100 -0.067 0.000 1.153 217 T CB -0.240 68.612 68.868 -0.027 0.000 0.863 217 T HN 0.431 nan 8.240 nan 0.000 0.428 218 E N 0.534 120.695 120.200 -0.065 0.000 2.031 218 E HA -0.092 4.302 4.350 0.074 0.000 0.193 218 E C 2.274 178.852 176.600 -0.037 0.000 0.994 218 E CA 0.884 57.275 56.400 -0.015 0.000 0.800 218 E CB -0.185 29.541 29.700 0.043 0.000 0.752 218 E HN 0.394 nan 8.360 nan 0.000 0.447 219 L N 1.279 122.419 121.223 -0.138 0.000 2.083 219 L HA -0.202 4.182 4.340 0.074 0.000 0.209 219 L C 2.652 179.400 176.870 -0.202 0.000 1.083 219 L CA 1.056 55.816 54.840 -0.132 0.000 0.752 219 L CB -0.792 40.966 42.059 -0.502 0.000 0.899 219 L HN 0.357 nan 8.230 nan 0.000 0.433 220 N N 0.238 118.701 118.700 -0.394 0.000 2.106 220 N HA -0.257 4.528 4.740 0.074 0.000 0.188 220 N C 1.961 177.449 175.510 -0.037 0.000 1.029 220 N CA 1.471 54.446 53.050 -0.125 0.000 0.848 220 N CB 0.133 38.614 38.487 -0.009 0.000 1.007 220 N HN 0.269 nan 8.380 nan 0.000 0.423 221 Q N 1.110 120.866 119.800 -0.073 0.000 2.084 221 Q HA -0.054 4.330 4.340 0.074 0.000 0.202 221 Q C 2.013 177.877 176.000 -0.226 0.000 0.978 221 Q CA 1.478 57.219 55.803 -0.104 0.000 0.844 221 Q CB -0.528 28.178 28.738 -0.054 0.000 0.898 221 Q HN 0.190 nan 8.270 nan 0.000 0.426 222 V N 0.869 120.632 119.914 -0.251 0.000 2.295 222 V HA -0.270 3.895 4.120 0.074 0.000 0.246 222 V C 2.337 178.163 176.094 -0.447 0.000 1.049 222 V CA 1.835 63.845 62.300 -0.484 0.000 1.024 222 V CB -1.343 30.303 31.823 -0.294 0.000 0.648 222 V HN 0.543 nan 8.190 nan 0.000 0.447 223 A N -0.191 122.460 122.820 -0.281 0.000 1.883 223 A HA -0.301 4.063 4.320 0.074 0.000 0.217 223 A C 2.321 179.552 177.584 -0.589 0.000 1.186 223 A CA 2.359 54.195 52.037 -0.334 0.000 0.624 223 A CB -0.562 18.495 19.000 0.094 0.000 0.822 223 A HN 0.541 nan 8.150 nan 0.000 0.444 224 K N -0.269 119.657 120.400 -0.790 0.000 2.044 224 K HA -0.159 4.205 4.320 0.074 0.000 0.210 224 K C 2.281 178.627 176.600 -0.423 0.000 1.049 224 K CA 1.809 57.564 56.287 -0.885 0.000 0.927 224 K CB -0.262 31.926 32.500 -0.520 0.000 0.713 224 K HN 0.406 nan 8.250 nan 0.000 0.443 225 S N 0.254 115.762 115.700 -0.320 0.000 2.359 225 S HA -0.174 4.340 4.470 0.074 0.000 0.224 225 S C 1.977 176.457 174.600 -0.201 0.000 1.035 225 S CA 1.264 59.341 58.200 -0.204 0.000 1.018 225 S CB -0.369 62.726 63.200 -0.175 0.000 0.876 225 S HN 0.556 nan 8.310 nan 0.000 0.448 226 A N 1.404 124.061 122.820 -0.272 0.000 1.858 226 A HA -0.093 4.272 4.320 0.074 0.000 0.216 226 A C 2.470 179.937 177.584 -0.195 0.000 1.190 226 A CA 1.932 53.834 52.037 -0.225 0.000 0.617 226 A CB -1.235 17.596 19.000 -0.282 0.000 0.827 226 A HN 0.612 nan 8.150 nan 0.000 0.443 227 V N -2.204 117.570 119.914 -0.233 0.000 2.490 227 V HA -0.079 4.085 4.120 0.074 0.000 0.250 227 V C 2.452 178.487 176.094 -0.099 0.000 1.061 227 V CA 2.087 64.284 62.300 -0.173 0.000 1.064 227 V CB -1.357 30.447 31.823 -0.033 0.000 0.670 227 V HN 0.555 nan 8.190 nan 0.000 0.461 228 A N 0.591 123.350 122.820 -0.101 0.000 1.930 228 A HA 0.161 4.525 4.320 0.074 0.000 0.217 228 A C 2.514 180.062 177.584 -0.060 0.000 1.175 228 A CA 2.159 54.164 52.037 -0.054 0.000 0.627 228 A CB -1.037 17.931 19.000 -0.054 0.000 0.815 228 A HN 0.994 nan 8.150 nan 0.000 0.443 229 A N -0.247 122.521 122.820 -0.087 0.000 1.873 229 A HA -0.034 4.330 4.320 0.074 0.000 0.215 229 A C 2.206 179.737 177.584 -0.088 0.000 1.186 229 A CA 1.448 53.432 52.037 -0.089 0.000 0.616 229 A CB -0.674 18.260 19.000 -0.111 0.000 0.823 229 A HN 0.608 nan 8.150 nan 0.000 0.442 230 L N -0.326 120.837 121.223 -0.100 0.000 1.989 230 L HA -0.235 4.149 4.340 0.074 0.000 0.211 230 L C 2.548 179.395 176.870 -0.038 0.000 1.071 230 L CA 2.478 57.263 54.840 -0.091 0.000 0.749 230 L CB -0.323 41.615 42.059 -0.201 0.000 0.890 230 L HN 0.477 nan 8.230 nan 0.000 0.431 231 K N -0.344 120.047 120.400 -0.016 0.000 2.113 231 K HA -0.229 4.135 4.320 0.074 0.000 0.208 231 K C 2.174 178.779 176.600 0.007 0.000 1.047 231 K CA 1.702 58.013 56.287 0.040 0.000 0.928 231 K CB -0.190 32.346 32.500 0.059 0.000 0.716 231 K HN 0.608 nan 8.250 nan 0.000 0.446 232 S N 0.676 116.357 115.700 -0.032 0.000 2.419 232 S HA -0.170 4.344 4.470 0.074 0.000 0.235 232 S C 1.959 176.497 174.600 -0.103 0.000 1.019 232 S CA 0.913 59.082 58.200 -0.051 0.000 0.982 232 S CB -0.399 62.767 63.200 -0.057 0.000 0.789 232 S HN 0.344 nan 8.310 nan 0.000 0.490 233 L N -1.183 119.937 121.223 -0.172 0.000 2.007 233 L HA 0.016 4.401 4.340 0.074 0.000 0.205 233 L C 1.755 178.318 176.870 -0.512 0.000 1.073 233 L CA 1.639 56.221 54.840 -0.430 0.000 0.744 233 L CB -0.204 41.485 42.059 -0.616 0.000 0.898 233 L HN 0.381 nan 8.230 nan 0.000 0.435 234 Y N -1.670 118.651 120.300 0.035 0.000 2.527 234 Y HA 0.321 4.916 4.550 0.074 0.000 0.247 234 Y C 1.290 177.218 175.900 0.047 0.000 1.138 234 Y CA 0.170 58.294 58.100 0.039 0.000 1.228 234 Y CB 0.736 39.219 38.460 0.040 0.000 1.252 234 Y HN 0.244 nan 8.280 nan 0.000 0.531 235 G N 0.447 109.336 108.800 0.148 0.000 2.141 235 G HA2 -0.270 3.734 3.960 0.074 0.000 0.242 235 G HA3 -0.270 3.734 3.960 0.074 0.000 0.242 235 G C 0.154 175.142 174.900 0.147 0.000 0.982 235 G CA 0.254 45.426 45.100 0.121 0.000 0.662 235 G HN 0.208 nan 8.290 nan 0.000 0.527 236 T N 1.296 115.967 114.554 0.196 0.000 2.817 236 T HA 0.425 4.819 4.350 0.074 0.000 0.295 236 T C 0.632 175.492 174.700 0.268 0.000 0.958 236 T CA 1.062 63.304 62.100 0.237 0.000 1.157 236 T CB 1.411 70.468 68.868 0.315 0.000 0.898 236 T HN 0.643 nan 8.240 nan 0.000 0.536 237 S N 3.540 119.380 115.700 0.232 0.000 2.422 237 S HA 0.469 4.983 4.470 0.074 0.000 0.298 237 S C -1.092 173.680 174.600 0.287 0.000 1.118 237 S CA -0.666 57.669 58.200 0.225 0.000 1.083 237 S CB -0.026 63.252 63.200 0.131 0.000 0.971 237 S HN 0.515 nan 8.310 nan 0.000 0.478 238 Y N 3.243 123.613 120.300 0.115 0.000 2.446 238 Y HA 0.508 5.107 4.550 0.082 0.000 0.338 238 Y C 0.536 176.521 175.900 0.142 0.000 1.055 238 Y CA -0.858 57.319 58.100 0.128 0.000 1.101 238 Y CB 1.547 40.093 38.460 0.144 0.000 1.221 238 Y HN 0.563 nan 8.280 nan 0.000 0.460 239 K N 2.088 122.611 120.400 0.205 0.000 2.139 239 K HA 0.553 4.918 4.320 0.074 0.000 0.243 239 K C -1.626 175.101 176.600 0.211 0.000 0.983 239 K CA -0.753 55.606 56.287 0.120 0.000 0.890 239 K CB 1.541 34.030 32.500 -0.019 0.000 1.090 239 K HN 0.600 nan 8.250 nan 0.000 0.445 240 Y N -2.656 117.675 120.300 0.052 0.000 2.597 240 Y HA 0.783 5.377 4.550 0.073 0.000 0.340 240 Y C -0.247 175.638 175.900 -0.025 0.000 1.097 240 Y CA -1.062 57.060 58.100 0.036 0.000 1.037 240 Y CB 1.825 40.344 38.460 0.098 0.000 1.305 240 Y HN 0.721 nan 8.280 nan 0.000 0.463 241 G N 0.346 109.086 108.800 -0.099 0.000 2.341 241 G HA2 0.420 4.424 3.960 0.074 0.000 0.293 241 G HA3 0.420 4.424 3.960 0.074 0.000 0.293 241 G C -1.283 172.973 174.900 -1.074 0.000 1.298 241 G CA -0.596 44.240 45.100 -0.440 0.000 0.868 241 G HN 1.301 nan 8.290 nan 0.000 0.540 242 S N -0.846 114.263 115.700 -0.986 0.000 2.584 242 S HA 0.401 4.916 4.470 0.074 0.000 0.270 242 S C 1.651 176.015 174.600 -0.393 0.000 1.346 242 S CA 0.112 57.864 58.200 -0.746 0.000 1.018 242 S CB 0.906 63.907 63.200 -0.331 0.000 0.899 242 S HN 0.665 nan 8.310 nan 0.000 0.542 243 I N 1.061 121.467 120.570 -0.273 0.000 2.127 243 I HA -0.168 4.046 4.170 0.074 0.000 0.241 243 I C 2.372 178.414 176.117 -0.125 0.000 1.075 243 I CA 1.608 62.814 61.300 -0.157 0.000 1.334 243 I CB -0.313 37.629 38.000 -0.097 0.000 1.040 243 I HN 0.728 nan 8.210 nan 0.000 0.405 244 I N 0.472 120.966 120.570 -0.126 0.000 2.493 244 I HA -0.262 3.952 4.170 0.074 0.000 0.254 244 I C 2.468 178.539 176.117 -0.077 0.000 1.160 244 I CA 1.763 62.993 61.300 -0.117 0.000 1.445 244 I CB -0.034 37.887 38.000 -0.132 0.000 1.086 244 I HN 0.386 nan 8.210 nan 0.000 0.433 245 T N -4.004 110.494 114.554 -0.094 0.000 3.067 245 T HA 0.029 4.423 4.350 0.074 0.000 0.257 245 T C 1.507 176.164 174.700 -0.071 0.000 1.105 245 T CA 1.063 63.120 62.100 -0.070 0.000 1.104 245 T CB -0.197 68.623 68.868 -0.081 0.000 0.925 245 T HN 0.204 nan 8.240 nan 0.000 0.498 246 T N 2.304 116.800 114.554 -0.098 0.000 3.033 246 T HA 0.334 4.729 4.350 0.074 0.000 0.248 246 T C 1.492 176.165 174.700 -0.044 0.000 1.040 246 T CA 0.737 62.783 62.100 -0.089 0.000 1.133 246 T CB -0.135 68.657 68.868 -0.127 0.000 0.895 246 T HN 0.712 nan 8.240 nan 0.000 0.465 247 I N -2.518 118.040 120.570 -0.020 0.000 4.026 247 I HA 0.514 4.728 4.170 0.074 0.000 0.324 247 I C -0.146 176.054 176.117 0.138 0.000 1.474 247 I CA -1.097 60.220 61.300 0.029 0.000 1.107 247 I CB 0.314 38.315 38.000 0.000 0.000 1.345 247 I HN 0.149 nan 8.210 nan 0.000 0.531 248 Y N 1.508 121.778 120.300 -0.050 0.000 2.502 248 Y HA -0.287 4.301 4.550 0.063 0.000 0.256 248 Y C -0.474 175.413 175.900 -0.022 0.000 1.687 248 Y CA 0.124 58.203 58.100 -0.035 0.000 1.423 248 Y CB -0.208 38.234 38.460 -0.029 0.000 2.067 248 Y HN 0.583 nan 8.280 nan 0.000 0.261 249 Q N 2.510 121.451 119.800 -1.432 0.000 2.311 249 Q HA 0.545 4.930 4.340 0.074 0.000 0.272 249 Q C -0.906 174.765 176.000 -0.549 0.000 1.012 249 Q CA 0.484 55.721 55.803 -0.944 0.000 0.891 249 Q CB 0.408 28.549 28.738 -0.994 0.000 1.201 249 Q HN 0.991 nan 8.270 nan 0.000 0.391 250 A N 3.046 125.738 122.820 -0.214 0.000 2.408 250 A HA 0.570 4.935 4.320 0.074 0.000 0.295 250 A C -0.991 176.611 177.584 0.030 0.000 1.040 250 A CA -0.588 51.416 52.037 -0.055 0.000 0.707 250 A CB 1.588 20.585 19.000 -0.004 0.000 1.235 250 A HN 0.769 nan 8.150 nan 0.000 0.418 251 S N 0.884 116.610 115.700 0.043 0.000 2.621 251 S HA 0.747 5.262 4.470 0.074 0.000 0.302 251 S C 0.822 175.473 174.600 0.083 0.000 1.093 251 S CA 0.047 58.285 58.200 0.063 0.000 1.017 251 S CB 1.438 64.629 63.200 -0.016 0.000 1.077 251 S HN 2.624 nan 8.310 nan 0.000 0.517 252 G N 0.302 109.163 108.800 0.102 0.000 2.198 252 G HA2 -0.045 3.960 3.960 0.074 0.000 0.260 252 G HA3 -0.045 3.960 3.960 0.074 0.000 0.260 252 G C 0.452 175.546 174.900 0.324 0.000 1.025 252 G CA -0.106 45.139 45.100 0.241 0.000 0.769 252 G HN 1.334 nan 8.290 nan 0.000 0.507 253 G N -0.549 108.368 108.800 0.196 0.000 2.476 253 G HA2 0.628 4.632 3.960 0.074 0.000 0.286 253 G HA3 0.628 4.632 3.960 0.074 0.000 0.286 253 G C 1.194 175.966 174.900 -0.212 0.000 1.177 253 G CA 0.781 45.915 45.100 0.057 0.000 0.870 253 G HN 1.203 nan 8.290 nan 0.000 0.528 254 S N 1.117 116.418 115.700 -0.665 0.000 2.355 254 S HA -0.190 4.324 4.470 0.074 0.000 0.222 254 S C 2.342 176.594 174.600 -0.580 0.000 1.031 254 S CA 1.447 58.859 58.200 -1.313 0.000 0.993 254 S CB -0.578 61.933 63.200 -1.148 0.000 0.859 254 S HN 0.849 nan 8.310 nan 0.000 0.453 255 I N 0.109 120.552 120.570 -0.212 0.000 2.546 255 I HA -0.013 4.202 4.170 0.074 0.000 0.255 255 I C 1.428 177.518 176.117 -0.046 0.000 1.163 255 I CA 1.483 62.716 61.300 -0.111 0.000 1.457 255 I CB -0.503 37.536 38.000 0.064 0.000 1.092 255 I HN -0.029 nan 8.210 nan 0.000 0.434 256 D N 1.041 121.482 120.400 0.068 0.000 2.097 256 D HA -0.213 4.471 4.640 0.074 0.000 0.195 256 D C 1.601 178.075 176.300 0.290 0.000 0.989 256 D CA 1.590 55.777 54.000 0.311 0.000 0.827 256 D CB -0.452 40.643 40.800 0.492 0.000 0.966 256 D HN 0.673 nan 8.370 nan 0.000 0.456 257 W N 1.989 123.280 121.300 -0.015 0.000 2.333 257 W HA -0.253 4.451 4.660 0.073 0.000 0.316 257 W C 2.637 179.076 176.519 -0.133 0.000 1.215 257 W CA 2.925 60.253 57.345 -0.028 0.000 1.278 257 W CB -0.465 29.028 29.460 0.055 0.000 1.154 257 W HN 0.032 nan 8.180 nan 0.000 0.486 258 S N -0.982 114.490 115.700 -0.380 0.000 2.368 258 S HA -0.333 4.182 4.470 0.074 0.000 0.225 258 S C 1.892 176.209 174.600 -0.472 0.000 1.030 258 S CA 1.321 59.065 58.200 -0.761 0.000 0.999 258 S CB -1.629 60.955 63.200 -1.026 0.000 0.844 258 S HN 0.489 nan 8.310 nan 0.000 0.459 259 Y N 3.340 123.437 120.300 -0.338 0.000 2.165 259 Y HA -0.106 4.489 4.550 0.075 0.000 0.286 259 Y C 1.896 177.668 175.900 -0.214 0.000 1.155 259 Y CA 1.903 59.853 58.100 -0.250 0.000 1.164 259 Y CB -0.643 37.663 38.460 -0.257 0.000 0.978 259 Y HN 0.233 nan 8.280 nan 0.000 0.513 260 N N -0.105 118.529 118.700 -0.110 0.000 2.550 260 N HA -0.103 4.682 4.740 0.074 0.000 0.186 260 N C 1.051 176.346 175.510 -0.358 0.000 1.110 260 N CA 0.741 53.705 53.050 -0.144 0.000 0.912 260 N CB -0.150 38.344 38.487 0.012 0.000 0.968 260 N HN 0.470 nan 8.380 nan 0.000 0.448 261 Q N -0.787 118.677 119.800 -0.560 0.000 2.360 261 Q HA 0.243 4.628 4.340 0.074 0.000 0.202 261 Q C 0.987 176.770 176.000 -0.360 0.000 0.915 261 Q CA 0.233 55.715 55.803 -0.535 0.000 0.943 261 Q CB 0.150 28.399 28.738 -0.815 0.000 1.064 261 Q HN 0.354 nan 8.270 nan 0.000 0.511 262 G N 1.187 109.750 108.800 -0.396 0.000 2.141 262 G HA2 -0.240 3.764 3.960 0.074 0.000 0.231 262 G HA3 -0.240 3.764 3.960 0.074 0.000 0.231 262 G C 0.109 174.838 174.900 -0.286 0.000 0.984 262 G CA -0.175 44.712 45.100 -0.355 0.000 0.660 262 G HN 0.348 nan 8.290 nan 0.000 0.525 263 I N 1.297 121.707 120.570 -0.267 0.000 2.278 263 I HA 0.181 4.395 4.170 0.074 0.000 0.296 263 I C 1.610 177.654 176.117 -0.121 0.000 1.121 263 I CA -0.052 61.193 61.300 -0.091 0.000 1.267 263 I CB 1.023 39.032 38.000 0.016 0.000 1.447 263 I HN 0.184 nan 8.210 nan 0.000 0.509 264 K N 5.050 125.329 120.400 -0.200 0.000 2.026 264 K HA -0.145 4.219 4.320 0.074 0.000 0.208 264 K C 0.285 176.755 176.600 -0.218 0.000 1.048 264 K CA 1.463 57.557 56.287 -0.321 0.000 0.929 264 K CB 0.084 32.241 32.500 -0.572 0.000 0.713 264 K HN 0.440 nan 8.250 nan 0.000 0.439 265 Y N 1.476 121.882 120.300 0.178 0.000 2.735 265 Y HA 0.181 4.775 4.550 0.073 0.000 0.354 265 Y C -0.474 175.598 175.900 0.287 0.000 1.288 265 Y CA -0.338 57.925 58.100 0.272 0.000 1.836 265 Y CB 0.197 38.894 38.460 0.396 0.000 1.920 265 Y HN -0.142 nan 8.280 nan 0.000 0.438 266 S N 2.370 118.097 115.700 0.045 0.000 2.438 266 S HA 0.657 5.172 4.470 0.074 0.000 0.316 266 S C -0.832 173.631 174.600 -0.228 0.000 1.084 266 S CA -0.493 57.773 58.200 0.109 0.000 1.107 266 S CB 0.296 63.544 63.200 0.080 0.000 0.981 266 S HN 0.282 nan 8.310 nan 0.000 0.466 267 F N 0.675 120.820 119.950 0.325 0.000 2.588 267 F HA 0.461 5.031 4.527 0.071 0.000 0.310 267 F C 0.366 176.333 175.800 0.278 0.000 1.082 267 F CA -0.717 57.423 58.000 0.233 0.000 0.929 267 F CB 2.215 41.317 39.000 0.170 0.000 1.254 267 F HN 0.217 nan 8.300 nan 0.000 0.455 268 T N 2.714 117.481 114.554 0.355 0.000 2.792 268 T HA 0.506 4.901 4.350 0.074 0.000 0.280 268 T C -0.990 173.883 174.700 0.287 0.000 0.990 268 T CA -0.417 61.889 62.100 0.343 0.000 0.960 268 T CB 0.412 69.383 68.868 0.171 0.000 0.939 268 T HN 0.171 nan 8.240 nan 0.000 0.439 269 F N 2.436 122.596 119.950 0.349 0.000 2.394 269 F HA 0.366 4.935 4.527 0.070 0.000 0.340 269 F C 1.038 177.045 175.800 0.346 0.000 1.105 269 F CA -0.730 57.488 58.000 0.364 0.000 1.124 269 F CB 1.083 40.302 39.000 0.365 0.000 1.145 269 F HN 0.324 nan 8.300 nan 0.000 0.505 270 E N 5.249 125.720 120.200 0.451 0.000 2.114 270 E HA 0.320 4.714 4.350 0.074 0.000 0.266 270 E C -0.189 176.598 176.600 0.311 0.000 0.896 270 E CA -0.248 56.348 56.400 0.327 0.000 0.750 270 E CB 1.522 31.307 29.700 0.141 0.000 1.121 270 E HN 0.537 nan 8.360 nan 0.000 0.413 271 L N 1.484 122.929 121.223 0.370 0.000 2.682 271 L HA 0.377 4.761 4.340 0.074 0.000 0.209 271 L C 1.290 178.293 176.870 0.221 0.000 1.195 271 L CA -0.787 54.272 54.840 0.365 0.000 0.869 271 L CB 0.126 42.385 42.059 0.333 0.000 1.599 271 L HN 0.249 nan 8.230 nan 0.000 0.518 272 R N 0.443 121.071 120.500 0.213 0.000 2.811 272 R HA 0.001 4.385 4.340 0.074 0.000 0.265 272 R C -0.600 175.776 176.300 0.126 0.000 1.026 272 R CA -0.236 55.947 56.100 0.137 0.000 1.142 272 R CB 0.189 30.568 30.300 0.131 0.000 1.027 272 R HN 0.627 nan 8.270 nan 0.000 0.465 273 D N -0.579 119.825 120.400 0.006 0.000 2.415 273 D HA 0.005 4.689 4.640 0.074 0.000 0.265 273 D C 1.008 177.313 176.300 0.007 0.000 1.206 273 D CA -0.098 53.892 54.000 -0.016 0.000 1.113 273 D CB -0.457 40.312 40.800 -0.051 0.000 1.192 273 D HN 0.493 nan 8.370 nan 0.000 0.586 274 T N -5.827 108.702 114.554 -0.041 0.000 3.040 274 T HA 0.485 4.880 4.350 0.074 0.000 0.250 274 T C 1.268 175.999 174.700 0.051 0.000 1.058 274 T CA 0.427 62.553 62.100 0.044 0.000 0.988 274 T CB 0.115 68.978 68.868 -0.008 0.000 0.993 274 T HN 0.856 nan 8.240 nan 0.000 0.519 275 G N 1.027 109.683 108.800 -0.240 0.000 3.288 275 G HA2 -0.093 3.911 3.960 0.074 0.000 0.219 275 G HA3 -0.093 3.911 3.960 0.074 0.000 0.219 275 G C 0.825 175.502 174.900 -0.371 0.000 0.944 275 G CA 0.206 45.106 45.100 -0.334 0.000 0.854 275 G HN 0.406 nan 8.290 nan 0.000 0.632 276 R N -0.535 119.730 120.500 -0.392 0.000 2.070 276 R HA 0.008 4.392 4.340 0.074 0.000 0.233 276 R C 1.782 177.698 176.300 -0.639 0.000 1.137 276 R CA 2.065 57.850 56.100 -0.525 0.000 0.945 276 R CB -0.172 29.733 30.300 -0.659 0.000 0.845 276 R HN 0.415 nan 8.270 nan 0.000 0.430 277 Y N -0.725 119.421 120.300 -0.258 0.000 2.481 277 Y HA 0.324 4.917 4.550 0.071 0.000 0.258 277 Y C 1.500 177.160 175.900 -0.400 0.000 1.103 277 Y CA 0.276 58.229 58.100 -0.245 0.000 1.287 277 Y CB 0.154 38.520 38.460 -0.156 0.000 1.108 277 Y HN 0.447 nan 8.280 nan 0.000 0.529 278 G N 1.124 109.519 108.800 -0.674 0.000 2.611 278 G HA2 -0.394 3.610 3.960 0.074 0.000 0.301 278 G HA3 -0.394 3.610 3.960 0.074 0.000 0.301 278 G C 0.779 175.237 174.900 -0.737 0.000 1.233 278 G CA 0.781 44.990 45.100 -1.486 0.000 0.993 278 G HN 0.223 nan 8.290 nan 0.000 0.553 279 F N 0.692 120.603 119.950 -0.064 0.000 2.365 279 F HA 0.247 4.726 4.527 -0.080 0.000 0.300 279 F C 2.237 177.973 175.800 -0.107 0.000 1.090 279 F CA 0.944 58.966 58.000 0.037 0.000 1.408 279 F CB -0.206 38.816 39.000 0.038 0.000 1.060 279 F HN 0.130 nan 8.300 nan 0.000 0.534 280 L N 1.370 122.597 121.223 0.007 0.000 2.939 280 L HA 0.147 4.531 4.340 0.074 0.000 0.239 280 L C -0.007 176.851 176.870 -0.021 0.000 1.325 280 L CA -0.579 54.217 54.840 -0.074 0.000 1.170 280 L CB -0.529 41.489 42.059 -0.069 0.000 1.538 280 L HN 0.050 nan 8.230 nan 0.000 0.452 281 L N 3.004 124.251 121.223 0.040 0.000 2.499 281 L HA 0.175 4.559 4.340 0.074 0.000 0.273 281 L C -1.755 175.186 176.870 0.119 0.000 1.195 281 L CA -0.876 54.016 54.840 0.087 0.000 0.882 281 L CB 0.093 42.249 42.059 0.162 0.000 1.133 281 L HN 0.000 nan 8.230 nan 0.000 0.483 282 P HA 0.020 nan 4.420 nan 0.000 0.269 282 P C -0.068 177.260 177.300 0.047 0.000 1.209 282 P CA 0.052 63.110 63.100 -0.070 0.000 0.776 282 P CB 0.740 32.261 31.700 -0.299 0.000 0.876 283 A N 3.164 126.011 122.820 0.044 0.000 1.940 283 A HA -0.199 4.166 4.320 0.074 0.000 0.219 283 A C 2.184 179.660 177.584 -0.180 0.000 1.176 283 A CA 2.257 54.168 52.037 -0.210 0.000 0.631 283 A CB -1.667 17.214 19.000 -0.199 0.000 0.814 283 A HN 0.654 nan 8.150 nan 0.000 0.446 284 S N -0.799 114.831 115.700 -0.117 0.000 2.500 284 S HA -0.183 4.331 4.470 0.074 0.000 0.239 284 S C 1.561 176.091 174.600 -0.116 0.000 0.989 284 S CA 1.390 59.526 58.200 -0.107 0.000 0.951 284 S CB -0.382 62.764 63.200 -0.091 0.000 0.759 284 S HN 0.707 nan 8.310 nan 0.000 0.523 285 Q N -0.173 119.563 119.800 -0.107 0.000 2.319 285 Q HA 0.339 4.724 4.340 0.074 0.000 0.202 285 Q C 1.625 177.561 176.000 -0.108 0.000 0.896 285 Q CA -0.005 55.738 55.803 -0.101 0.000 0.942 285 Q CB -0.087 28.625 28.738 -0.044 0.000 1.083 285 Q HN 0.617 nan 8.270 nan 0.000 0.510 286 I N 0.630 121.118 120.570 -0.136 0.000 2.127 286 I HA -0.335 3.880 4.170 0.074 0.000 0.241 286 I C 2.143 178.137 176.117 -0.205 0.000 1.075 286 I CA 1.475 62.682 61.300 -0.155 0.000 1.334 286 I CB -0.199 37.656 38.000 -0.241 0.000 1.040 286 I HN 0.240 nan 8.210 nan 0.000 0.405 287 I N 0.452 120.903 120.570 -0.198 0.000 2.202 287 I HA -0.167 4.047 4.170 0.074 0.000 0.242 287 I C -0.376 175.536 176.117 -0.341 0.000 1.091 287 I CA 1.501 62.619 61.300 -0.302 0.000 1.368 287 I CB -1.807 36.144 38.000 -0.081 0.000 1.058 287 I HN 0.159 nan 8.210 nan 0.000 0.410 288 P HA -0.121 nan 4.420 nan 0.000 0.216 288 P C 1.678 178.936 177.300 -0.070 0.000 1.150 288 P CA 1.567 64.542 63.100 -0.208 0.000 0.837 288 P CB -0.130 31.179 31.700 -0.652 0.000 0.786 289 T N -0.449 114.031 114.554 -0.124 0.000 2.674 289 T HA -0.148 4.247 4.350 0.074 0.000 0.265 289 T C 1.899 176.527 174.700 -0.119 0.000 1.039 289 T CA 1.766 63.846 62.100 -0.034 0.000 1.150 289 T CB -1.028 67.838 68.868 -0.002 0.000 0.864 289 T HN 0.032 nan 8.240 nan 0.000 0.427 290 A N 1.423 124.034 122.820 -0.349 0.000 1.873 290 A HA -0.258 4.107 4.320 0.074 0.000 0.218 290 A C 2.276 179.505 177.584 -0.591 0.000 1.193 290 A CA 2.054 53.733 52.037 -0.596 0.000 0.629 290 A CB -0.874 17.436 19.000 -1.150 0.000 0.826 290 A HN 0.584 nan 8.150 nan 0.000 0.447 291 Q N -0.579 118.774 119.800 -0.745 0.000 2.030 291 Q HA -0.251 4.134 4.340 0.074 0.000 0.204 291 Q C 2.205 178.231 176.000 0.044 0.000 0.986 291 Q CA 1.908 57.506 55.803 -0.341 0.000 0.843 291 Q CB -0.320 28.363 28.738 -0.091 0.000 0.904 291 Q HN 0.965 nan 8.270 nan 0.000 0.420 292 E N -0.128 120.122 120.200 0.083 0.000 2.106 292 E HA -0.153 4.242 4.350 0.074 0.000 0.192 292 E C 1.712 178.360 176.600 0.079 0.000 0.984 292 E CA 1.597 58.049 56.400 0.086 0.000 0.806 292 E CB -0.273 29.529 29.700 0.170 0.000 0.750 292 E HN 0.137 nan 8.360 nan 0.000 0.458 293 T N 0.954 115.580 114.554 0.119 0.000 2.821 293 T HA -0.185 4.209 4.350 0.074 0.000 0.267 293 T C 1.208 176.044 174.700 0.226 0.000 1.046 293 T CA 1.189 63.368 62.100 0.132 0.000 1.139 293 T CB -0.582 68.363 68.868 0.129 0.000 0.871 293 T HN 0.431 nan 8.240 nan 0.000 0.454 294 W N 2.071 123.476 121.300 0.175 0.000 2.302 294 W HA -0.216 4.487 4.660 0.072 0.000 0.320 294 W C 1.636 178.132 176.519 -0.039 0.000 1.241 294 W CA 1.019 58.389 57.345 0.041 0.000 1.264 294 W CB -0.482 29.111 29.460 0.222 0.000 1.154 294 W HN 0.222 nan 8.180 nan 0.000 0.483 295 L N 0.814 121.912 121.223 -0.208 0.000 2.013 295 L HA -0.207 4.177 4.340 0.074 0.000 0.212 295 L C 2.821 179.518 176.870 -0.288 0.000 1.073 295 L CA 1.796 56.432 54.840 -0.341 0.000 0.753 295 L CB -1.738 40.226 42.059 -0.157 0.000 0.890 295 L HN 0.150 nan 8.230 nan 0.000 0.432 296 G N -0.308 108.409 108.800 -0.139 0.000 2.446 296 G HA2 -0.202 3.802 3.960 0.074 0.000 0.217 296 G HA3 -0.202 3.802 3.960 0.074 0.000 0.217 296 G C 1.600 176.488 174.900 -0.018 0.000 1.168 296 G CA 0.985 46.068 45.100 -0.029 0.000 0.771 296 G HN 0.192 nan 8.290 nan 0.000 0.551 297 V N 0.955 120.798 119.914 -0.118 0.000 2.295 297 V HA -0.120 4.044 4.120 0.074 0.000 0.246 297 V C 2.703 178.624 176.094 -0.288 0.000 1.049 297 V CA 1.518 63.737 62.300 -0.136 0.000 1.024 297 V CB -0.551 31.167 31.823 -0.175 0.000 0.648 297 V HN 0.357 nan 8.190 nan 0.000 0.447 298 L N -0.142 120.666 121.223 -0.690 0.000 2.043 298 L HA -0.240 4.144 4.340 0.074 0.000 0.212 298 L C 2.535 179.197 176.870 -0.347 0.000 1.075 298 L CA 2.400 56.799 54.840 -0.736 0.000 0.752 298 L CB -0.611 40.731 42.059 -1.194 0.000 0.891 298 L HN 0.434 nan 8.230 nan 0.000 0.432 299 T N 0.290 114.679 114.554 -0.275 0.000 2.708 299 T HA -0.200 4.195 4.350 0.074 0.000 0.266 299 T C 1.868 176.555 174.700 -0.021 0.000 1.037 299 T CA 1.700 63.726 62.100 -0.123 0.000 1.146 299 T CB -0.214 68.585 68.868 -0.114 0.000 0.865 299 T HN 0.288 nan 8.240 nan 0.000 0.435 300 I N 0.664 121.173 120.570 -0.102 0.000 2.226 300 I HA -0.175 4.040 4.170 0.074 0.000 0.245 300 I C 2.478 178.558 176.117 -0.061 0.000 1.100 300 I CA 1.297 62.528 61.300 -0.115 0.000 1.374 300 I CB -0.341 37.563 38.000 -0.160 0.000 1.057 300 I HN 0.255 nan 8.210 nan 0.000 0.413 301 M N -0.137 119.425 119.600 -0.062 0.000 2.159 301 M HA -0.232 4.292 4.480 0.074 0.000 0.263 301 M C 2.093 178.333 176.300 -0.099 0.000 1.063 301 M CA 1.778 57.044 55.300 -0.056 0.000 1.110 301 M CB -0.462 32.110 32.600 -0.047 0.000 1.374 301 M HN 0.183 nan 8.290 nan 0.000 0.411 302 E N -0.530 119.602 120.200 -0.113 0.000 2.110 302 E HA -0.199 4.196 4.350 0.074 0.000 0.193 302 E C 1.527 177.986 176.600 -0.235 0.000 0.988 302 E CA 1.151 57.451 56.400 -0.167 0.000 0.804 302 E CB -0.181 29.402 29.700 -0.195 0.000 0.745 302 E HN 0.620 nan 8.360 nan 0.000 0.458 303 H N -1.070 117.866 119.070 -0.223 0.000 2.556 303 H HA 0.039 4.640 4.556 0.075 0.000 0.268 303 H C 1.521 176.550 175.328 -0.499 0.000 0.996 303 H CA 1.103 56.985 56.048 -0.277 0.000 1.157 303 H CB 0.335 29.947 29.762 -0.249 0.000 1.355 303 H HN 0.008 nan 8.280 nan 0.000 0.597 304 T N -0.575 113.761 114.554 -0.365 0.000 3.033 304 T HA 0.074 4.468 4.350 0.074 0.000 0.248 304 T C 1.041 175.684 174.700 -0.096 0.000 1.040 304 T CA 0.106 61.978 62.100 -0.379 0.000 1.133 304 T CB 0.178 68.934 68.868 -0.186 0.000 0.895 304 T HN -0.033 nan 8.240 nan 0.000 0.465 305 V N 0.000 119.861 119.914 -0.089 0.000 2.409 305 V HA 0.000 4.164 4.120 0.074 0.000 0.244 305 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 305 V CB 0.000 31.781 31.823 -0.071 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556