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 3f84_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDLLQADGN ALPSAVKLAY SPASKTFESY RVMTQVHTND ATKKVIVKLA DATA SEQUENCE DTPQLTDVLN STVQMPISVS WGGQVLSTTA KEFEAAALGY SASGVNGVSS DATA SEQUENCE SQELVISAAP KTAGTAPTAG NYSGVVSLVM TLGSDNKQVE KNITVTASVD DATA SEQUENCE PVIELLQADG NALPSAVKLA YSPASKTFES YRVMTQVHTN DATKKVIVKL DATA SEQUENCE ADTPQLTDVL NSTVQMPISV SWGGQVLSTT AKEFEAAALG YSASGVNGVS DATA SEQUENCE SSQELVISAA PKTAGTAPTA GNYSGVVSLV MTLGSDNKQV EKNITVTASV DATA SEQUENCE DP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 0.603 121.178 120.570 0.007 0.000 2.787 2 I HA 0.703 4.874 4.170 0.001 0.000 0.294 2 I C -2.495 173.628 176.117 0.010 0.000 1.365 2 I CA -0.230 61.081 61.300 0.018 0.000 1.029 2 I CB 2.149 40.152 38.000 0.005 0.000 1.313 2 I HN 0.697 nan 8.210 nan 0.000 0.431 3 D N 5.056 125.475 120.400 0.031 0.000 2.623 3 D HA 0.506 5.147 4.640 0.001 0.000 0.241 3 D C -2.123 174.187 176.300 0.017 0.000 1.241 3 D CA -0.316 53.682 54.000 -0.003 0.000 0.788 3 D CB 2.587 43.370 40.800 -0.029 0.000 1.413 3 D HN 0.475 nan 8.370 nan 0.000 0.429 4 L N 2.406 123.613 121.223 -0.027 0.000 2.372 4 L HA 0.622 4.963 4.340 0.001 0.000 0.274 4 L C -1.617 175.245 176.870 -0.014 0.000 0.988 4 L CA -0.249 54.594 54.840 0.005 0.000 0.833 4 L CB 1.102 43.124 42.059 -0.062 0.000 1.236 4 L HN 0.432 nan 8.230 nan 0.000 0.410 5 L N 3.172 124.394 121.223 -0.001 0.000 2.303 5 L HA 0.540 4.881 4.340 0.001 0.000 0.266 5 L C -0.009 176.896 176.870 0.058 0.000 1.011 5 L CA -0.983 53.836 54.840 -0.036 0.000 0.818 5 L CB 1.788 43.727 42.059 -0.200 0.000 1.326 5 L HN 0.567 nan 8.230 nan 0.000 0.435 6 Q N 0.281 120.112 119.800 0.052 0.000 2.369 6 Q HA -0.014 4.327 4.340 0.001 0.000 0.295 6 Q C 1.019 177.065 176.000 0.077 0.000 1.075 6 Q CA 0.438 56.281 55.803 0.067 0.000 0.941 6 Q CB 0.791 29.562 28.738 0.055 0.000 1.260 6 Q HN 0.797 nan 8.270 nan 0.000 0.417 7 A N 3.491 126.353 122.820 0.070 0.000 2.032 7 A HA -0.270 4.051 4.320 0.001 0.000 0.221 7 A C 1.292 178.913 177.584 0.062 0.000 1.165 7 A CA 1.888 53.965 52.037 0.066 0.000 0.645 7 A CB -0.301 18.716 19.000 0.029 0.000 0.807 7 A HN 0.825 nan 8.150 nan 0.000 0.453 8 D N -1.156 119.273 120.400 0.049 0.000 2.116 8 D HA -0.064 4.577 4.640 0.001 0.000 0.193 8 D C 1.745 178.079 176.300 0.058 0.000 0.998 8 D CA 2.263 56.289 54.000 0.043 0.000 0.836 8 D CB -0.347 40.472 40.800 0.033 0.000 0.951 8 D HN 0.730 nan 8.370 nan 0.000 0.449 9 G N 0.146 108.985 108.800 0.065 0.000 2.278 9 G HA2 -0.229 3.732 3.960 0.001 0.000 0.210 9 G HA3 -0.229 3.732 3.960 0.001 0.000 0.210 9 G C 0.217 175.118 174.900 0.001 0.000 1.000 9 G CA -0.051 45.077 45.100 0.047 0.000 0.635 9 G HN 0.334 nan 8.290 nan 0.000 0.495 10 N N 1.631 120.338 118.700 0.013 0.000 2.407 10 N HA 0.421 5.162 4.740 0.001 0.000 0.250 10 N C 0.827 176.334 175.510 -0.005 0.000 1.236 10 N CA 0.365 53.419 53.050 0.007 0.000 0.879 10 N CB 0.686 39.185 38.487 0.021 0.000 1.088 10 N HN 0.690 nan 8.380 nan 0.000 0.450 11 A N 2.742 125.555 122.820 -0.011 0.000 2.531 11 A HA 0.081 4.401 4.320 0.001 0.000 0.236 11 A C 0.581 178.173 177.584 0.013 0.000 1.062 11 A CA -0.190 51.839 52.037 -0.014 0.000 0.760 11 A CB 0.071 19.061 19.000 -0.016 0.000 0.995 11 A HN 0.632 nan 8.150 nan 0.000 0.501 12 L N 2.777 124.011 121.223 0.019 0.000 2.514 12 L HA 0.102 4.443 4.340 0.001 0.000 0.280 12 L C -1.678 175.211 176.870 0.031 0.000 1.223 12 L CA -1.149 53.721 54.840 0.050 0.000 0.864 12 L CB -0.041 42.047 42.059 0.050 0.000 1.118 12 L HN 0.527 nan 8.230 nan 0.000 0.494 13 P HA -0.025 nan 4.420 nan 0.000 0.266 13 P C 0.390 177.665 177.300 -0.041 0.000 1.195 13 P CA -0.063 63.033 63.100 -0.007 0.000 0.768 13 P CB 0.767 32.448 31.700 -0.032 0.000 0.838 14 S N 1.796 117.471 115.700 -0.043 0.000 2.436 14 S HA 0.175 4.646 4.470 0.001 0.000 0.228 14 S C 0.740 175.296 174.600 -0.074 0.000 1.014 14 S CA 0.542 58.712 58.200 -0.050 0.000 0.950 14 S CB -0.181 62.998 63.200 -0.036 0.000 0.784 14 S HN 0.590 nan 8.310 nan 0.000 0.504 15 A N -0.001 122.765 122.820 -0.090 0.000 2.498 15 A HA 0.800 5.120 4.320 0.001 0.000 0.298 15 A C -1.256 176.224 177.584 -0.172 0.000 1.075 15 A CA -0.671 51.299 52.037 -0.111 0.000 0.714 15 A CB 2.125 21.082 19.000 -0.072 0.000 1.299 15 A HN 0.496 nan 8.150 nan 0.000 0.407 16 V N 2.090 121.884 119.914 -0.200 0.000 2.711 16 V HA 0.373 4.494 4.120 0.001 0.000 0.304 16 V C -0.906 175.100 176.094 -0.146 0.000 1.097 16 V CA -0.778 61.351 62.300 -0.286 0.000 0.906 16 V CB 2.170 33.618 31.823 -0.625 0.000 1.015 16 V HN 0.853 nan 8.190 nan 0.000 0.427 17 K N 4.879 125.237 120.400 -0.070 0.000 2.213 17 K HA 0.581 4.902 4.320 0.001 0.000 0.270 17 K C -0.977 175.656 176.600 0.056 0.000 1.002 17 K CA -0.468 55.820 56.287 0.002 0.000 0.868 17 K CB 1.554 34.074 32.500 0.034 0.000 1.093 17 K HN 0.558 nan 8.250 nan 0.000 0.454 18 L N 3.377 124.642 121.223 0.069 0.000 2.270 18 L HA 0.282 4.623 4.340 0.001 0.000 0.286 18 L C 0.530 177.572 176.870 0.287 0.000 1.059 18 L CA -0.816 54.117 54.840 0.155 0.000 0.839 18 L CB 1.183 43.286 42.059 0.073 0.000 1.221 18 L HN 0.580 nan 8.230 nan 0.000 0.431 19 A N 3.648 126.613 122.820 0.241 0.000 2.545 19 A HA -0.011 4.310 4.320 0.001 0.000 0.253 19 A C -0.709 177.053 177.584 0.297 0.000 1.074 19 A CA 0.239 52.417 52.037 0.234 0.000 0.760 19 A CB -0.284 18.799 19.000 0.137 0.000 1.005 19 A HN 0.577 nan 8.150 nan 0.000 0.506 20 Y N 3.212 123.586 120.300 0.124 0.000 2.313 20 Y HA 0.435 4.985 4.550 0.001 0.000 0.332 20 Y C 0.259 176.098 175.900 -0.100 0.000 1.071 20 Y CA -0.455 57.574 58.100 -0.119 0.000 1.169 20 Y CB 1.236 39.602 38.460 -0.156 0.000 1.192 20 Y HN 0.620 nan 8.280 nan 0.000 0.487 21 S N 7.688 122.970 115.700 -0.698 0.000 2.438 21 S HA 0.296 4.767 4.470 0.001 0.000 0.316 21 S C -2.247 171.731 174.600 -1.036 0.000 1.084 21 S CA -1.434 56.389 58.200 -0.628 0.000 1.107 21 S CB 1.536 64.536 63.200 -0.333 0.000 0.981 21 S HN 0.566 nan 8.310 nan 0.000 0.466 22 P HA -0.197 nan 4.420 nan 0.000 0.217 22 P C 1.582 178.721 177.300 -0.269 0.000 1.151 22 P CA 1.683 64.540 63.100 -0.406 0.000 0.849 22 P CB -0.001 31.635 31.700 -0.106 0.000 0.787 23 A N 0.125 122.808 122.820 -0.229 0.000 1.851 23 A HA -0.214 4.107 4.320 0.001 0.000 0.216 23 A C 2.350 179.845 177.584 -0.148 0.000 1.195 23 A CA 2.832 54.781 52.037 -0.147 0.000 0.622 23 A CB -1.529 17.400 19.000 -0.118 0.000 0.831 23 A HN 0.372 nan 8.150 nan 0.000 0.444 24 S N -2.113 113.465 115.700 -0.203 0.000 2.548 24 S HA 0.155 4.625 4.470 0.001 0.000 0.215 24 S C 0.726 175.219 174.600 -0.179 0.000 0.976 24 S CA 0.743 58.847 58.200 -0.160 0.000 0.908 24 S CB -0.199 62.917 63.200 -0.140 0.000 0.781 24 S HN 0.488 nan 8.310 nan 0.000 0.519 25 K N 1.469 121.689 120.400 -0.299 0.000 3.088 25 K HA -0.145 4.175 4.320 0.001 0.000 0.273 25 K C -0.180 176.335 176.600 -0.142 0.000 1.111 25 K CA 1.072 57.237 56.287 -0.204 0.000 0.803 25 K CB -2.496 29.997 32.500 -0.013 0.000 1.226 25 K HN 0.820 nan 8.250 nan 0.000 0.485 26 T N -2.726 111.646 114.554 -0.302 0.000 2.924 26 T HA 0.697 5.047 4.350 0.001 0.000 0.291 26 T C -0.127 174.375 174.700 -0.330 0.000 1.045 26 T CA -0.968 61.012 62.100 -0.200 0.000 1.015 26 T CB 1.147 69.972 68.868 -0.072 0.000 1.103 26 T HN 0.074 nan 8.240 nan 0.000 0.496 27 F N 0.875 120.909 119.950 0.139 0.000 2.408 27 F HA 0.415 4.943 4.527 0.001 0.000 0.344 27 F C 1.061 176.901 175.800 0.066 0.000 1.112 27 F CA -0.953 57.120 58.000 0.121 0.000 1.096 27 F CB 1.089 40.144 39.000 0.092 0.000 1.129 27 F HN 0.672 nan 8.300 nan 0.000 0.486 28 E N 1.911 122.245 120.200 0.222 0.000 2.344 28 E HA 0.129 4.480 4.350 0.001 0.000 0.270 28 E C -0.533 176.172 176.600 0.174 0.000 1.021 28 E CA -0.284 56.205 56.400 0.148 0.000 0.887 28 E CB 0.708 30.475 29.700 0.112 0.000 0.997 28 E HN 0.608 nan 8.360 nan 0.000 0.429 29 S N 3.117 118.896 115.700 0.132 0.000 2.580 29 S HA 0.019 4.490 4.470 0.001 0.000 0.274 29 S C -0.586 174.106 174.600 0.153 0.000 1.329 29 S CA -0.416 57.864 58.200 0.135 0.000 1.036 29 S CB 0.369 63.625 63.200 0.093 0.000 0.919 29 S HN 0.443 nan 8.310 nan 0.000 0.515 30 Y N 2.992 123.319 120.300 0.046 0.000 2.335 30 Y HA 0.372 4.923 4.550 0.001 0.000 0.331 30 Y C 0.245 176.168 175.900 0.038 0.000 1.094 30 Y CA -0.156 57.967 58.100 0.039 0.000 1.253 30 Y CB 0.391 38.871 38.460 0.033 0.000 1.203 30 Y HN 0.525 nan 8.280 nan 0.000 0.508 31 R N 5.272 125.409 120.500 -0.604 0.000 2.502 31 R HA 0.650 4.991 4.340 0.001 0.000 0.300 31 R C -1.890 174.060 176.300 -0.583 0.000 0.984 31 R CA -0.948 54.897 56.100 -0.424 0.000 0.882 31 R CB 2.207 32.390 30.300 -0.195 0.000 1.180 31 R HN 0.542 nan 8.270 nan 0.000 0.444 32 V N 4.545 124.203 119.914 -0.427 0.000 2.841 32 V HA 0.479 4.599 4.120 0.001 0.000 0.310 32 V C -0.898 175.137 176.094 -0.099 0.000 1.090 32 V CA -0.873 61.269 62.300 -0.264 0.000 0.930 32 V CB 2.372 34.062 31.823 -0.222 0.000 1.014 32 V HN 0.675 nan 8.190 nan 0.000 0.425 33 M N 4.958 124.518 119.600 -0.066 0.000 2.180 33 M HA 0.452 4.933 4.480 0.001 0.000 0.358 33 M C 0.119 176.432 176.300 0.022 0.000 1.233 33 M CA 0.058 55.334 55.300 -0.039 0.000 1.114 33 M CB 0.860 33.432 32.600 -0.046 0.000 1.594 33 M HN 0.900 nan 8.290 nan 0.000 0.467 34 T N 1.379 115.967 114.554 0.056 0.000 2.916 34 T HA 0.775 5.126 4.350 0.001 0.000 0.292 34 T C -0.648 174.144 174.700 0.153 0.000 1.064 34 T CA -0.954 61.238 62.100 0.153 0.000 1.011 34 T CB 2.347 71.407 68.868 0.321 0.000 1.152 34 T HN 0.629 nan 8.240 nan 0.000 0.510 35 Q N 0.549 120.476 119.800 0.211 0.000 2.359 35 Q HA 0.588 4.929 4.340 0.001 0.000 0.274 35 Q C -1.272 174.926 176.000 0.330 0.000 1.074 35 Q CA -1.137 54.801 55.803 0.224 0.000 0.810 35 Q CB 3.012 31.859 28.738 0.181 0.000 1.342 35 Q HN 0.584 nan 8.270 nan 0.000 0.427 36 V N 2.660 122.742 119.914 0.281 0.000 2.488 36 V HA 0.136 4.257 4.120 0.001 0.000 0.277 36 V C -0.169 176.128 176.094 0.339 0.000 1.046 36 V CA -0.134 62.339 62.300 0.288 0.000 0.986 36 V CB 0.245 32.211 31.823 0.238 0.000 0.989 36 V HN 0.647 nan 8.190 nan 0.000 0.475 37 H N 2.827 121.977 119.070 0.132 0.000 2.467 37 H HA 0.574 5.131 4.556 0.001 0.000 0.326 37 H C -0.076 175.291 175.328 0.066 0.000 1.094 37 H CA -0.240 55.873 56.048 0.108 0.000 1.253 37 H CB 2.149 31.948 29.762 0.062 0.000 1.439 37 H HN 0.654 nan 8.280 nan 0.000 0.479 38 T N 1.104 115.712 114.554 0.089 0.000 2.821 38 T HA 0.022 4.373 4.350 0.001 0.000 0.306 38 T C 0.597 175.252 174.700 -0.074 0.000 1.313 38 T CA -0.853 61.239 62.100 -0.014 0.000 1.012 38 T CB 1.081 69.902 68.868 -0.079 0.000 1.298 38 T HN 0.813 nan 8.240 nan 0.000 0.502 39 N N 1.223 119.880 118.700 -0.071 0.000 2.299 39 N HA 0.119 4.860 4.740 0.001 0.000 0.187 39 N C -0.357 175.085 175.510 -0.113 0.000 1.099 39 N CA 0.139 53.143 53.050 -0.077 0.000 0.867 39 N CB 0.347 38.809 38.487 -0.041 0.000 0.974 39 N HN 0.567 nan 8.380 nan 0.000 0.477 40 D N 0.277 120.582 120.400 -0.157 0.000 2.330 40 D HA 0.395 5.036 4.640 0.001 0.000 0.249 40 D C -1.242 174.914 176.300 -0.240 0.000 1.306 40 D CA -0.631 53.282 54.000 -0.144 0.000 0.956 40 D CB 0.966 41.722 40.800 -0.074 0.000 1.261 40 D HN 0.194 nan 8.370 nan 0.000 0.544 41 A N 2.833 125.467 122.820 -0.310 0.000 3.293 41 A HA 0.527 4.848 4.320 0.001 0.000 0.282 41 A C 0.572 178.091 177.584 -0.107 0.000 1.394 41 A CA -0.263 51.493 52.037 -0.468 0.000 1.118 41 A CB -0.042 18.587 19.000 -0.619 0.000 1.133 41 A HN 0.473 nan 8.150 nan 0.000 0.627 42 T N -1.986 112.550 114.554 -0.031 0.000 3.200 42 T HA 0.152 4.503 4.350 0.001 0.000 0.259 42 T C 0.536 175.268 174.700 0.052 0.000 0.855 42 T CA -0.141 61.975 62.100 0.027 0.000 0.865 42 T CB 0.233 69.102 68.868 0.003 0.000 1.270 42 T HN 0.318 nan 8.240 nan 0.000 0.563 43 K N 3.288 123.716 120.400 0.047 0.000 2.118 43 K HA 0.335 4.656 4.320 0.001 0.000 0.267 43 K C 0.093 176.758 176.600 0.108 0.000 0.991 43 K CA -0.485 55.840 56.287 0.062 0.000 0.916 43 K CB 1.289 33.812 32.500 0.038 0.000 1.041 43 K HN 0.384 nan 8.250 nan 0.000 0.455 44 K N 0.498 120.961 120.400 0.106 0.000 2.484 44 K HA 0.070 4.391 4.320 0.001 0.000 0.280 44 K C -0.192 176.499 176.600 0.151 0.000 1.013 44 K CA -0.330 56.041 56.287 0.140 0.000 1.029 44 K CB 0.151 32.719 32.500 0.113 0.000 0.902 44 K HN 0.081 nan 8.250 nan 0.000 0.481 45 V N 5.496 125.537 119.914 0.211 0.000 2.408 45 V HA 0.145 4.265 4.120 0.001 0.000 0.267 45 V C 0.180 176.398 176.094 0.206 0.000 1.047 45 V CA -0.424 61.980 62.300 0.172 0.000 0.937 45 V CB 0.236 32.145 31.823 0.144 0.000 0.999 45 V HN 0.626 nan 8.190 nan 0.000 0.472 46 I N 6.161 126.799 120.570 0.114 0.000 2.307 46 I HA 0.335 4.506 4.170 0.001 0.000 0.289 46 I C -0.324 175.827 176.117 0.057 0.000 1.021 46 I CA -0.244 61.126 61.300 0.117 0.000 1.224 46 I CB 1.527 39.572 38.000 0.074 0.000 1.376 46 I HN 0.299 nan 8.210 nan 0.000 0.470 47 V N 7.447 127.428 119.914 0.112 0.000 2.370 47 V HA 0.534 4.654 4.120 0.001 0.000 0.283 47 V C 0.009 176.138 176.094 0.058 0.000 1.023 47 V CA -0.625 61.682 62.300 0.011 0.000 0.857 47 V CB 1.116 32.917 31.823 -0.035 0.000 0.985 47 V HN 0.791 nan 8.190 nan 0.000 0.443 48 K N 4.635 125.035 120.400 0.000 0.000 2.430 48 K HA 0.814 5.134 4.320 0.001 0.000 0.268 48 K C -1.604 174.993 176.600 -0.006 0.000 1.043 48 K CA -1.115 55.182 56.287 0.018 0.000 0.899 48 K CB 2.081 34.593 32.500 0.019 0.000 1.472 48 K HN 0.390 nan 8.250 nan 0.000 0.451 49 L N 1.106 122.333 121.223 0.007 0.000 2.322 49 L HA 0.434 4.774 4.340 0.001 0.000 0.279 49 L C 1.033 177.901 176.870 -0.004 0.000 1.036 49 L CA -0.756 54.083 54.840 -0.001 0.000 0.807 49 L CB 1.782 43.847 42.059 0.010 0.000 1.226 49 L HN 1.042 nan 8.230 nan 0.000 0.433 50 A N 1.910 124.723 122.820 -0.012 0.000 1.929 50 A HA -0.037 4.284 4.320 0.001 0.000 0.216 50 A C 0.204 177.785 177.584 -0.006 0.000 1.176 50 A CA 1.323 53.354 52.037 -0.011 0.000 0.628 50 A CB -0.438 18.552 19.000 -0.016 0.000 0.816 50 A HN 0.881 nan 8.150 nan 0.000 0.444 51 D N -3.883 116.514 120.400 -0.005 0.000 2.610 51 D HA 0.412 5.053 4.640 0.001 0.000 0.271 51 D C -0.915 175.386 176.300 0.001 0.000 1.174 51 D CA -0.581 53.419 54.000 -0.001 0.000 0.949 51 D CB 0.162 40.960 40.800 -0.003 0.000 1.430 51 D HN -0.180 nan 8.370 nan 0.000 0.467 52 T N 1.995 116.551 114.554 0.003 0.000 2.751 52 T HA 0.338 4.689 4.350 0.001 0.000 0.290 52 T C -2.175 172.526 174.700 0.001 0.000 0.919 52 T CA -0.631 61.472 62.100 0.005 0.000 1.136 52 T CB 0.037 68.909 68.868 0.007 0.000 0.875 52 T HN 0.252 nan 8.240 nan 0.000 0.532 53 P HA 0.286 nan 4.420 nan 0.000 0.280 53 P C -0.774 176.518 177.300 -0.013 0.000 1.244 53 P CA -0.575 62.520 63.100 -0.008 0.000 0.784 53 P CB 0.876 32.570 31.700 -0.009 0.000 0.913 54 Q N 1.992 121.783 119.800 -0.016 0.000 2.305 54 Q HA 0.402 4.743 4.340 0.001 0.000 0.271 54 Q C -0.564 175.424 176.000 -0.019 0.000 1.046 54 Q CA -0.729 55.064 55.803 -0.016 0.000 0.798 54 Q CB 2.627 31.366 28.738 0.001 0.000 1.286 54 Q HN 0.502 nan 8.270 nan 0.000 0.435 55 L N 2.090 123.286 121.223 -0.044 0.000 2.313 55 L HA 0.332 4.673 4.340 0.001 0.000 0.282 55 L C -0.030 176.921 176.870 0.135 0.000 1.092 55 L CA 0.287 55.118 54.840 -0.015 0.000 0.831 55 L CB 0.752 42.698 42.059 -0.188 0.000 1.159 55 L HN 0.452 nan 8.230 nan 0.000 0.442 56 T N 2.080 116.742 114.554 0.180 0.000 2.807 56 T HA 0.116 4.467 4.350 0.001 0.000 0.279 56 T C -0.352 174.395 174.700 0.077 0.000 0.993 56 T CA -0.603 61.589 62.100 0.153 0.000 0.970 56 T CB 1.486 70.381 68.868 0.045 0.000 0.950 56 T HN 0.438 nan 8.240 nan 0.000 0.441 57 D N 2.538 122.866 120.400 -0.121 0.000 2.520 57 D HA -0.047 4.594 4.640 0.001 0.000 0.243 57 D C 1.125 177.268 176.300 -0.262 0.000 1.160 57 D CA 0.259 53.940 54.000 -0.531 0.000 0.877 57 D CB 1.061 41.585 40.800 -0.461 0.000 1.150 57 D HN 0.225 nan 8.370 nan 0.000 0.494 58 V N 4.760 124.519 119.914 -0.259 0.000 2.913 58 V HA -0.147 3.974 4.120 0.001 0.000 0.260 58 V C 1.935 177.961 176.094 -0.114 0.000 1.098 58 V CA 1.183 63.400 62.300 -0.139 0.000 1.121 58 V CB -0.090 31.669 31.823 -0.106 0.000 0.714 58 V HN 0.568 nan 8.190 nan 0.000 0.487 59 L N -0.223 120.916 121.223 -0.140 0.000 2.693 59 L HA 0.363 4.704 4.340 0.001 0.000 0.235 59 L C 0.317 177.134 176.870 -0.088 0.000 1.127 59 L CA 0.092 54.872 54.840 -0.100 0.000 0.914 59 L CB 0.346 42.347 42.059 -0.097 0.000 1.193 59 L HN 0.293 nan 8.230 nan 0.000 0.502 60 N N -1.334 117.305 118.700 -0.102 0.000 2.648 60 N HA 0.109 4.850 4.740 0.001 0.000 0.272 60 N C -0.054 175.419 175.510 -0.061 0.000 1.118 60 N CA -0.067 52.939 53.050 -0.075 0.000 0.973 60 N CB 1.662 40.103 38.487 -0.077 0.000 1.565 60 N HN -0.294 nan 8.380 nan 0.000 0.542 61 S N 0.729 116.408 115.700 -0.036 0.000 2.496 61 S HA -0.044 4.427 4.470 0.001 0.000 0.224 61 S C 1.381 175.979 174.600 -0.003 0.000 0.996 61 S CA 1.190 59.379 58.200 -0.019 0.000 0.927 61 S CB 0.044 63.235 63.200 -0.015 0.000 0.774 61 S HN 0.785 nan 8.310 nan 0.000 0.524 62 T N 0.148 114.701 114.554 -0.003 0.000 3.085 62 T HA 0.110 4.461 4.350 0.001 0.000 0.263 62 T C 0.565 175.280 174.700 0.026 0.000 1.127 62 T CA 0.258 62.364 62.100 0.009 0.000 1.103 62 T CB -0.127 68.745 68.868 0.006 0.000 0.921 62 T HN 0.084 nan 8.240 nan 0.000 0.510 63 V N 2.369 122.303 119.914 0.032 0.000 2.294 63 V HA 0.360 4.481 4.120 0.001 0.000 0.272 63 V C -0.328 175.859 176.094 0.154 0.000 1.027 63 V CA -0.607 61.742 62.300 0.081 0.000 0.823 63 V CB 0.751 32.608 31.823 0.057 0.000 1.030 63 V HN 0.394 nan 8.190 nan 0.000 0.457 64 Q N 4.531 124.409 119.800 0.131 0.000 2.413 64 Q HA 0.743 5.083 4.340 0.001 0.000 0.276 64 Q C -1.150 174.885 176.000 0.057 0.000 1.099 64 Q CA -0.767 55.102 55.803 0.111 0.000 0.814 64 Q CB 3.315 32.087 28.738 0.057 0.000 1.379 64 Q HN 0.603 nan 8.270 nan 0.000 0.436 65 M N 2.555 122.149 119.600 -0.009 0.000 2.267 65 M HA 0.384 4.865 4.480 0.001 0.000 0.289 65 M C -2.563 173.699 176.300 -0.063 0.000 1.043 65 M CA -2.034 53.222 55.300 -0.073 0.000 0.928 65 M CB 2.505 34.979 32.600 -0.210 0.000 1.613 65 M HN 0.227 nan 8.290 nan 0.000 0.450 66 P HA 0.176 nan 4.420 nan 0.000 0.267 66 P C -0.777 176.501 177.300 -0.036 0.000 1.209 66 P CA 0.247 63.334 63.100 -0.022 0.000 0.763 66 P CB 0.388 32.087 31.700 -0.002 0.000 0.816 67 I N 2.381 122.930 120.570 -0.036 0.000 2.441 67 I HA 0.067 4.238 4.170 0.001 0.000 0.287 67 I C 0.830 176.948 176.117 0.002 0.000 1.049 67 I CA 0.248 61.529 61.300 -0.031 0.000 1.381 67 I CB 0.507 38.485 38.000 -0.038 0.000 1.409 67 I HN 0.255 nan 8.210 nan 0.000 0.523 68 S N 5.354 121.064 115.700 0.017 0.000 2.525 68 S HA 0.629 5.100 4.470 0.001 0.000 0.290 68 S C -0.421 174.213 174.600 0.056 0.000 1.152 68 S CA -0.674 57.548 58.200 0.037 0.000 1.072 68 S CB 1.891 65.117 63.200 0.042 0.000 1.027 68 S HN 0.326 nan 8.310 nan 0.000 0.500 69 V N 2.610 122.566 119.914 0.069 0.000 2.577 69 V HA 0.665 4.786 4.120 0.001 0.000 0.303 69 V C -0.275 175.892 176.094 0.122 0.000 1.042 69 V CA -0.747 61.611 62.300 0.097 0.000 0.872 69 V CB 1.723 33.599 31.823 0.090 0.000 0.998 69 V HN 0.951 nan 8.190 nan 0.000 0.423 70 S N 3.392 119.178 115.700 0.143 0.000 2.536 70 S HA 0.834 5.305 4.470 0.001 0.000 0.298 70 S C -1.550 173.204 174.600 0.257 0.000 1.083 70 S CA -0.643 57.662 58.200 0.175 0.000 0.995 70 S CB 2.089 65.358 63.200 0.116 0.000 1.058 70 S HN 0.812 nan 8.310 nan 0.000 0.488 71 W N 1.991 123.341 121.300 0.083 0.000 2.957 71 W HA 0.560 5.220 4.660 0.001 0.000 0.336 71 W C 0.593 177.182 176.519 0.115 0.000 1.087 71 W CA 0.365 57.739 57.345 0.048 0.000 1.235 71 W CB 1.490 30.943 29.460 -0.011 0.000 1.399 71 W HN 1.598 nan 8.180 nan 0.000 0.480 72 G N 3.174 111.590 108.800 -0.641 0.000 2.225 72 G HA2 0.087 4.048 3.960 0.001 0.000 0.267 72 G HA3 0.087 4.048 3.960 0.001 0.000 0.267 72 G C 1.015 175.899 174.900 -0.027 0.000 1.024 72 G CA 1.108 45.925 45.100 -0.471 0.000 0.784 72 G HN 2.202 nan 8.290 nan 0.000 0.507 73 G N -2.338 106.444 108.800 -0.030 0.000 2.179 73 G HA2 -0.193 3.768 3.960 0.001 0.000 0.260 73 G HA3 -0.193 3.768 3.960 0.001 0.000 0.260 73 G C 0.122 175.066 174.900 0.072 0.000 0.977 73 G CA 0.977 46.087 45.100 0.018 0.000 0.641 73 G HN 1.197 nan 8.290 nan 0.000 0.533 74 Q N 0.393 120.291 119.800 0.164 0.000 2.341 74 Q HA 0.523 4.864 4.340 0.001 0.000 0.268 74 Q C 0.418 176.528 176.000 0.184 0.000 1.013 74 Q CA -0.656 55.251 55.803 0.172 0.000 0.798 74 Q CB 2.027 30.917 28.738 0.253 0.000 1.253 74 Q HN 0.247 nan 8.270 nan 0.000 0.457 75 V N 4.652 124.636 119.914 0.117 0.000 2.539 75 V HA -0.088 4.032 4.120 0.001 0.000 0.300 75 V C 0.628 176.795 176.094 0.120 0.000 1.019 75 V CA 0.670 63.033 62.300 0.105 0.000 1.160 75 V CB -0.403 31.460 31.823 0.066 0.000 0.901 75 V HN 0.519 nan 8.190 nan 0.000 0.481 76 L N 5.955 127.255 121.223 0.128 0.000 2.343 76 L HA 0.702 5.043 4.340 0.001 0.000 0.275 76 L C 0.423 177.339 176.870 0.076 0.000 1.056 76 L CA 0.018 54.929 54.840 0.119 0.000 0.804 76 L CB 1.738 43.874 42.059 0.128 0.000 1.203 76 L HN 0.858 nan 8.230 nan 0.000 0.440 77 S N -1.458 114.279 115.700 0.062 0.000 2.840 77 S HA 0.309 4.780 4.470 0.001 0.000 0.307 77 S C 0.733 175.353 174.600 0.033 0.000 1.180 77 S CA 0.059 58.284 58.200 0.042 0.000 0.846 77 S CB 1.243 64.465 63.200 0.036 0.000 1.233 77 S HN 0.670 nan 8.310 nan 0.000 0.548 78 T N -0.524 114.044 114.554 0.024 0.000 2.929 78 T HA 0.075 4.426 4.350 0.001 0.000 0.271 78 T C 0.782 175.494 174.700 0.020 0.000 1.085 78 T CA 1.324 63.435 62.100 0.018 0.000 1.125 78 T CB -1.051 67.825 68.868 0.013 0.000 0.874 78 T HN 0.664 nan 8.240 nan 0.000 0.494 79 T N 2.821 117.390 114.554 0.025 0.000 2.832 79 T HA 0.619 4.970 4.350 0.001 0.000 0.296 79 T C 0.282 175.005 174.700 0.037 0.000 0.968 79 T CA -0.550 61.565 62.100 0.026 0.000 1.107 79 T CB 1.106 69.988 68.868 0.023 0.000 0.916 79 T HN 0.505 nan 8.240 nan 0.000 0.517 80 A N 4.042 126.885 122.820 0.038 0.000 2.388 80 A HA 0.435 4.756 4.320 0.001 0.000 0.257 80 A C 0.313 177.936 177.584 0.065 0.000 1.095 80 A CA -0.438 51.632 52.037 0.054 0.000 0.791 80 A CB 0.256 19.284 19.000 0.046 0.000 1.029 80 A HN 0.789 nan 8.150 nan 0.000 0.489 81 K N 1.752 122.217 120.400 0.109 0.000 2.182 81 K HA 0.380 4.701 4.320 0.001 0.000 0.262 81 K C -0.826 175.870 176.600 0.160 0.000 0.957 81 K CA -0.279 56.065 56.287 0.095 0.000 0.842 81 K CB 1.710 34.274 32.500 0.106 0.000 1.099 81 K HN 0.803 nan 8.250 nan 0.000 0.438 82 E N 2.480 122.719 120.200 0.066 0.000 2.166 82 E HA 0.272 4.623 4.350 0.001 0.000 0.275 82 E C -1.047 175.576 176.600 0.040 0.000 0.941 82 E CA -0.606 55.872 56.400 0.131 0.000 0.784 82 E CB 0.950 30.697 29.700 0.077 0.000 1.115 82 E HN 0.229 nan 8.360 nan 0.000 0.399 83 F N 2.174 122.184 119.950 0.101 0.000 2.404 83 F HA 0.152 4.680 4.527 0.001 0.000 0.354 83 F C 0.853 176.709 175.800 0.093 0.000 1.122 83 F CA -0.901 57.166 58.000 0.110 0.000 1.080 83 F CB 1.047 40.156 39.000 0.181 0.000 1.131 83 F HN 0.249 nan 8.300 nan 0.000 0.471 84 E N 2.369 122.678 120.200 0.182 0.000 2.415 84 E HA 0.061 4.412 4.350 0.001 0.000 0.263 84 E C 0.974 177.685 176.600 0.185 0.000 0.995 84 E CA 0.235 56.723 56.400 0.146 0.000 0.915 84 E CB 0.988 30.736 29.700 0.081 0.000 0.951 84 E HN 0.809 nan 8.360 nan 0.000 0.449 85 A N 4.454 127.390 122.820 0.193 0.000 1.896 85 A HA -0.312 4.009 4.320 0.001 0.000 0.220 85 A C 2.217 179.922 177.584 0.200 0.000 1.206 85 A CA 2.599 54.790 52.037 0.257 0.000 0.647 85 A CB -0.722 18.425 19.000 0.245 0.000 0.828 85 A HN 0.738 nan 8.150 nan 0.000 0.455 86 A N -0.531 122.372 122.820 0.139 0.000 1.948 86 A HA 0.067 4.388 4.320 0.001 0.000 0.220 86 A C 2.493 180.110 177.584 0.055 0.000 1.177 86 A CA 2.438 54.531 52.037 0.093 0.000 0.636 86 A CB -1.020 18.022 19.000 0.069 0.000 0.815 86 A HN 1.264 nan 8.150 nan 0.000 0.449 87 A N -0.535 122.324 122.820 0.064 0.000 1.933 87 A HA 0.010 4.331 4.320 0.001 0.000 0.218 87 A C 2.064 179.652 177.584 0.006 0.000 1.175 87 A CA 1.455 53.521 52.037 0.049 0.000 0.628 87 A CB -0.500 18.554 19.000 0.089 0.000 0.814 87 A HN 0.477 nan 8.150 nan 0.000 0.444 88 L N -0.942 120.263 121.223 -0.031 0.000 2.395 88 L HA 0.134 4.475 4.340 0.001 0.000 0.218 88 L C 1.472 178.142 176.870 -0.333 0.000 1.130 88 L CA 0.524 55.239 54.840 -0.208 0.000 0.826 88 L CB -0.427 41.435 42.059 -0.329 0.000 0.941 88 L HN 0.568 nan 8.230 nan 0.000 0.451 89 G N -0.253 108.427 108.800 -0.200 0.000 2.351 89 G HA2 -0.315 3.646 3.960 0.001 0.000 0.297 89 G HA3 -0.315 3.646 3.960 0.001 0.000 0.297 89 G C -0.209 174.631 174.900 -0.100 0.000 1.054 89 G CA -0.438 44.607 45.100 -0.092 0.000 1.123 89 G HN 0.213 nan 8.290 nan 0.000 0.512 90 Y N 0.685 120.990 120.300 0.008 0.000 2.578 90 Y HA 0.302 4.853 4.550 0.001 0.000 0.339 90 Y C 1.571 177.462 175.900 -0.015 0.000 1.231 90 Y CA 0.775 58.871 58.100 -0.007 0.000 1.461 90 Y CB 0.775 39.233 38.460 -0.004 0.000 1.323 90 Y HN 0.591 nan 8.280 nan 0.000 0.590 91 S N 1.255 117.047 115.700 0.154 0.000 2.554 91 S HA 0.728 5.198 4.470 0.001 0.000 0.278 91 S C 0.058 174.699 174.600 0.068 0.000 1.242 91 S CA -0.455 57.792 58.200 0.078 0.000 1.051 91 S CB 1.664 64.884 63.200 0.033 0.000 0.986 91 S HN 0.784 nan 8.310 nan 0.000 0.502 92 A N 1.901 124.745 122.820 0.041 0.000 2.610 92 A HA 0.536 4.857 4.320 0.001 0.000 0.290 92 A C 1.313 178.905 177.584 0.013 0.000 1.001 92 A CA -0.164 51.884 52.037 0.018 0.000 1.004 92 A CB -0.306 18.700 19.000 0.009 0.000 1.220 92 A HN 0.767 nan 8.150 nan 0.000 0.507 93 S N -0.378 115.330 115.700 0.014 0.000 2.345 93 S HA 0.126 4.597 4.470 0.001 0.000 0.219 93 S C 1.572 176.177 174.600 0.008 0.000 1.031 93 S CA 2.130 60.336 58.200 0.010 0.000 0.984 93 S CB 0.009 63.215 63.200 0.010 0.000 0.874 93 S HN 1.010 nan 8.310 nan 0.000 0.451 94 G N -0.278 108.526 108.800 0.007 0.000 3.584 94 G HA2 0.241 4.202 3.960 0.001 0.000 0.201 94 G HA3 0.241 4.202 3.960 0.001 0.000 0.201 94 G C -0.137 174.768 174.900 0.008 0.000 1.176 94 G CA 0.464 45.569 45.100 0.007 0.000 0.902 94 G HN 0.684 nan 8.290 nan 0.000 0.678 95 V N 1.126 121.043 119.914 0.006 0.000 2.192 95 V HA 0.408 4.529 4.120 0.001 0.000 0.264 95 V C -0.588 175.499 176.094 -0.011 0.000 1.155 95 V CA -1.482 60.818 62.300 -0.000 0.000 1.005 95 V CB -0.329 31.493 31.823 -0.002 0.000 1.201 95 V HN 0.248 nan 8.190 nan 0.000 0.468 96 N N 2.514 121.209 118.700 -0.008 0.000 2.402 96 N HA 0.499 5.240 4.740 0.001 0.000 0.259 96 N C 0.753 176.242 175.510 -0.035 0.000 1.167 96 N CA 0.183 53.224 53.050 -0.014 0.000 0.949 96 N CB 0.856 39.336 38.487 -0.012 0.000 1.212 96 N HN 1.250 nan 8.380 nan 0.000 0.493 97 G N 0.026 108.801 108.800 -0.041 0.000 2.245 97 G HA2 -0.049 3.911 3.960 0.001 0.000 0.116 97 G HA3 -0.049 3.911 3.960 0.001 0.000 0.116 97 G C -1.133 173.748 174.900 -0.032 0.000 1.054 97 G CA -0.219 44.826 45.100 -0.091 0.000 0.728 97 G HN 0.562 nan 8.290 nan 0.000 0.483 98 V N 1.372 121.333 119.914 0.079 0.000 2.569 98 V HA 0.736 4.857 4.120 0.001 0.000 0.301 98 V C 0.798 176.957 176.094 0.109 0.000 1.044 98 V CA -0.344 61.920 62.300 -0.060 0.000 0.874 98 V CB 1.673 33.300 31.823 -0.326 0.000 1.002 98 V HN 1.022 nan 8.190 nan 0.000 0.424 99 S N 3.458 119.154 115.700 -0.007 0.000 2.600 99 S HA 0.393 4.864 4.470 0.001 0.000 0.265 99 S C 0.573 175.078 174.600 -0.159 0.000 1.325 99 S CA 0.023 58.030 58.200 -0.321 0.000 1.002 99 S CB 1.128 64.086 63.200 -0.402 0.000 0.921 99 S HN 1.415 nan 8.310 nan 0.000 0.554 100 S N 2.148 117.738 115.700 -0.183 0.000 2.550 100 S HA 0.122 4.592 4.470 0.001 0.000 0.285 100 S C 0.177 174.707 174.600 -0.117 0.000 1.326 100 S CA -0.556 57.569 58.200 -0.124 0.000 1.037 100 S CB -0.398 62.724 63.200 -0.131 0.000 0.838 100 S HN 0.784 nan 8.310 nan 0.000 0.519 101 S N 2.919 118.565 115.700 -0.091 0.000 2.533 101 S HA 0.194 4.665 4.470 0.001 0.000 0.282 101 S C -0.108 174.384 174.600 -0.180 0.000 1.304 101 S CA -0.453 57.692 58.200 -0.092 0.000 1.063 101 S CB 0.049 63.211 63.200 -0.063 0.000 0.881 101 S HN 0.657 nan 8.310 nan 0.000 0.493 102 Q N 2.036 121.684 119.800 -0.254 0.000 2.337 102 Q HA 0.303 4.644 4.340 0.001 0.000 0.270 102 Q C -0.449 175.295 176.000 -0.425 0.000 1.043 102 Q CA -0.466 55.033 55.803 -0.507 0.000 0.794 102 Q CB 1.938 30.007 28.738 -1.116 0.000 1.281 102 Q HN 0.724 nan 8.270 nan 0.000 0.446 103 E N 2.328 122.318 120.200 -0.350 0.000 2.324 103 E HA 0.152 4.502 4.350 0.001 0.000 0.271 103 E C -0.875 175.620 176.600 -0.175 0.000 1.028 103 E CA -0.396 55.882 56.400 -0.204 0.000 0.890 103 E CB 0.667 30.280 29.700 -0.145 0.000 1.004 103 E HN 0.314 nan 8.360 nan 0.000 0.431 104 L N 5.754 126.982 121.223 0.008 0.000 2.276 104 L HA 0.260 4.601 4.340 0.001 0.000 0.286 104 L C -1.260 175.659 176.870 0.081 0.000 1.061 104 L CA -0.391 54.551 54.840 0.169 0.000 0.807 104 L CB 1.344 43.591 42.059 0.314 0.000 1.177 104 L HN 0.262 nan 8.230 nan 0.000 0.429 105 V N 6.826 126.806 119.914 0.110 0.000 2.444 105 V HA 0.458 4.579 4.120 0.001 0.000 0.294 105 V C -0.074 176.105 176.094 0.141 0.000 1.022 105 V CA -0.472 61.880 62.300 0.088 0.000 0.850 105 V CB 1.411 33.266 31.823 0.052 0.000 0.992 105 V HN 0.573 nan 8.190 nan 0.000 0.426 106 I N 4.816 125.499 120.570 0.189 0.000 2.354 106 I HA 0.505 4.676 4.170 0.001 0.000 0.286 106 I C 0.287 176.482 176.117 0.129 0.000 1.007 106 I CA 0.063 61.462 61.300 0.164 0.000 1.167 106 I CB 1.719 39.832 38.000 0.188 0.000 1.320 106 I HN 0.753 nan 8.210 nan 0.000 0.458 107 S N 4.836 120.585 115.700 0.083 0.000 2.607 107 S HA 0.958 5.428 4.470 0.001 0.000 0.303 107 S C -0.550 174.064 174.600 0.023 0.000 1.086 107 S CA -0.750 57.492 58.200 0.071 0.000 0.995 107 S CB 2.510 65.755 63.200 0.076 0.000 1.084 107 S HN 0.675 nan 8.310 nan 0.000 0.507 108 A N 0.476 123.304 122.820 0.013 0.000 2.515 108 A HA 1.042 5.363 4.320 0.001 0.000 0.296 108 A C -0.486 177.148 177.584 0.083 0.000 1.094 108 A CA -0.548 51.456 52.037 -0.054 0.000 0.718 108 A CB 1.347 20.172 19.000 -0.292 0.000 1.307 108 A HN 2.131 nan 8.150 nan 0.000 0.408 109 A N 0.750 123.611 122.820 0.068 0.000 2.566 109 A HA 0.844 5.164 4.320 0.001 0.000 0.290 109 A C -3.263 174.363 177.584 0.071 0.000 1.071 109 A CA -1.176 50.953 52.037 0.154 0.000 0.658 109 A CB 0.388 19.460 19.000 0.120 0.000 1.285 109 A HN 0.534 nan 8.150 nan 0.000 0.427 110 P HA 0.131 nan 4.420 nan 0.000 0.268 110 P C 0.521 177.842 177.300 0.034 0.000 1.208 110 P CA -0.008 63.119 63.100 0.045 0.000 0.777 110 P CB 0.600 32.334 31.700 0.056 0.000 0.875 111 K N 0.718 121.134 120.400 0.026 0.000 2.148 111 K HA -0.058 4.262 4.320 0.001 0.000 0.204 111 K C 0.180 176.795 176.600 0.025 0.000 1.050 111 K CA 1.217 57.517 56.287 0.023 0.000 0.942 111 K CB -0.248 32.265 32.500 0.021 0.000 0.724 111 K HN 0.600 nan 8.250 nan 0.000 0.446 112 T N -0.294 114.277 114.554 0.029 0.000 2.781 112 T HA 0.585 4.936 4.350 0.001 0.000 0.305 112 T C -0.264 174.455 174.700 0.031 0.000 1.001 112 T CA -0.905 61.212 62.100 0.028 0.000 0.950 112 T CB 1.469 70.353 68.868 0.027 0.000 0.955 112 T HN 0.198 nan 8.240 nan 0.000 0.471 113 A N 2.418 125.256 122.820 0.030 0.000 2.477 113 A HA 0.622 4.943 4.320 0.001 0.000 0.246 113 A C 1.587 179.189 177.584 0.029 0.000 1.078 113 A CA 0.196 52.252 52.037 0.032 0.000 0.770 113 A CB -0.801 18.217 19.000 0.030 0.000 1.011 113 A HN 2.150 nan 8.150 nan 0.000 0.494 114 G N 1.146 109.965 108.800 0.031 0.000 2.194 114 G HA2 -0.132 3.828 3.960 0.001 0.000 0.236 114 G HA3 -0.132 3.828 3.960 0.001 0.000 0.236 114 G C 0.465 175.384 174.900 0.032 0.000 0.987 114 G CA 0.912 46.029 45.100 0.028 0.000 0.635 114 G HN 2.067 nan 8.290 nan 0.000 0.520 115 T N -1.351 113.225 114.554 0.037 0.000 2.945 115 T HA 0.856 5.207 4.350 0.001 0.000 0.286 115 T C 0.306 175.036 174.700 0.050 0.000 1.025 115 T CA 0.391 62.515 62.100 0.041 0.000 1.039 115 T CB 2.250 71.141 68.868 0.038 0.000 1.068 115 T HN 1.682 nan 8.240 nan 0.000 0.497 116 A N 2.718 125.570 122.820 0.053 0.000 2.340 116 A HA 0.685 5.005 4.320 0.001 0.000 0.268 116 A C -2.160 175.464 177.584 0.067 0.000 1.100 116 A CA -1.601 50.476 52.037 0.067 0.000 0.803 116 A CB -0.511 18.532 19.000 0.071 0.000 1.043 116 A HN 0.788 nan 8.150 nan 0.000 0.488 117 P HA 0.229 nan 4.420 nan 0.000 0.275 117 P C -0.292 177.047 177.300 0.064 0.000 1.227 117 P CA -0.042 63.094 63.100 0.060 0.000 0.781 117 P CB 0.461 32.187 31.700 0.043 0.000 0.906 118 T N 1.642 116.268 114.554 0.121 0.000 2.888 118 T HA 0.283 4.633 4.350 0.001 0.000 0.301 118 T C 0.688 175.481 174.700 0.154 0.000 1.001 118 T CA -0.008 62.165 62.100 0.121 0.000 1.147 118 T CB 0.087 69.030 68.868 0.124 0.000 0.931 118 T HN 0.564 nan 8.240 nan 0.000 0.541 119 A N 2.804 125.660 122.820 0.061 0.000 2.600 119 A HA 0.463 4.784 4.320 0.001 0.000 0.244 119 A C 1.061 178.649 177.584 0.007 0.000 1.016 119 A CA 0.539 52.596 52.037 0.034 0.000 0.778 119 A CB -0.802 18.203 19.000 0.008 0.000 0.920 119 A HN 1.445 nan 8.150 nan 0.000 0.513 120 G N 1.984 110.782 108.800 -0.004 0.000 2.339 120 G HA2 0.283 4.244 3.960 0.001 0.000 0.302 120 G HA3 0.283 4.244 3.960 0.001 0.000 0.302 120 G C -1.305 173.521 174.900 -0.124 0.000 1.425 120 G CA -0.979 44.017 45.100 -0.173 0.000 0.899 120 G HN 0.775 nan 8.290 nan 0.000 0.619 121 N N -0.048 118.523 118.700 -0.214 0.000 2.438 121 N HA 0.549 5.290 4.740 0.001 0.000 0.282 121 N C -1.344 174.024 175.510 -0.237 0.000 1.037 121 N CA 0.049 53.037 53.050 -0.103 0.000 0.942 121 N CB 1.520 39.970 38.487 -0.061 0.000 1.136 121 N HN 0.387 nan 8.380 nan 0.000 0.481 122 Y N -0.060 120.205 120.300 -0.057 0.000 2.429 122 Y HA 0.351 4.901 4.550 0.001 0.000 0.342 122 Y C 0.431 176.282 175.900 -0.083 0.000 1.004 122 Y CA -0.572 57.480 58.100 -0.080 0.000 1.075 122 Y CB 2.025 40.410 38.460 -0.126 0.000 1.214 122 Y HN 0.296 nan 8.280 nan 0.000 0.455 123 S N 1.139 116.890 115.700 0.086 0.000 2.547 123 S HA 0.902 5.373 4.470 0.001 0.000 0.281 123 S C -0.441 174.166 174.600 0.011 0.000 1.118 123 S CA -0.058 58.155 58.200 0.022 0.000 0.947 123 S CB 1.233 64.430 63.200 -0.005 0.000 1.053 123 S HN 1.051 nan 8.310 nan 0.000 0.482 124 G N 1.345 110.136 108.800 -0.016 0.000 2.731 124 G HA2 0.682 4.643 3.960 0.001 0.000 0.309 124 G HA3 0.682 4.643 3.960 0.001 0.000 0.309 124 G C -1.623 173.257 174.900 -0.034 0.000 1.273 124 G CA -0.155 44.932 45.100 -0.022 0.000 0.798 124 G HN 1.329 nan 8.290 nan 0.000 0.509 125 V N -1.247 118.648 119.914 -0.032 0.000 2.808 125 V HA 0.685 4.806 4.120 0.001 0.000 0.308 125 V C -0.540 175.536 176.094 -0.030 0.000 1.099 125 V CA -0.969 61.310 62.300 -0.035 0.000 0.920 125 V CB 1.499 33.304 31.823 -0.029 0.000 1.014 125 V HN 0.640 nan 8.190 nan 0.000 0.425 126 V N 2.772 122.667 119.914 -0.032 0.000 2.334 126 V HA 0.343 4.463 4.120 0.001 0.000 0.267 126 V C 0.436 176.516 176.094 -0.024 0.000 1.040 126 V CA 0.029 62.317 62.300 -0.020 0.000 0.866 126 V CB 1.356 33.174 31.823 -0.009 0.000 1.019 126 V HN 0.985 nan 8.190 nan 0.000 0.468 127 S N 6.619 122.306 115.700 -0.022 0.000 2.464 127 S HA 0.451 4.922 4.470 0.001 0.000 0.313 127 S C -0.351 174.229 174.600 -0.034 0.000 1.078 127 S CA -0.392 57.791 58.200 -0.028 0.000 1.096 127 S CB 0.447 63.632 63.200 -0.025 0.000 1.032 127 S HN 0.517 nan 8.310 nan 0.000 0.498 128 L N 4.703 125.897 121.223 -0.049 0.000 2.290 128 L HA 0.433 4.774 4.340 0.001 0.000 0.284 128 L C -0.661 176.151 176.870 -0.095 0.000 1.078 128 L CA 0.020 54.813 54.840 -0.078 0.000 0.815 128 L CB 0.915 42.910 42.059 -0.106 0.000 1.162 128 L HN 0.372 nan 8.230 nan 0.000 0.435 129 V N 6.292 126.148 119.914 -0.097 0.000 2.409 129 V HA 0.495 4.616 4.120 0.001 0.000 0.291 129 V C -0.012 176.009 176.094 -0.122 0.000 1.020 129 V CA -0.537 61.710 62.300 -0.088 0.000 0.848 129 V CB 1.597 33.390 31.823 -0.050 0.000 0.990 129 V HN 0.696 nan 8.190 nan 0.000 0.430 130 M N 4.289 123.810 119.600 -0.132 0.000 2.321 130 M HA 0.580 5.061 4.480 0.001 0.000 0.315 130 M C -0.594 175.660 176.300 -0.076 0.000 1.052 130 M CA -0.262 54.951 55.300 -0.145 0.000 0.936 130 M CB 2.455 34.919 32.600 -0.225 0.000 1.639 130 M HN 0.686 nan 8.290 nan 0.000 0.433 131 T N 2.484 117.012 114.554 -0.044 0.000 2.916 131 T HA 0.703 5.054 4.350 0.001 0.000 0.292 131 T C -0.452 174.253 174.700 0.009 0.000 1.055 131 T CA -0.890 61.202 62.100 -0.014 0.000 1.009 131 T CB 1.746 70.612 68.868 -0.002 0.000 1.118 131 T HN 0.510 nan 8.240 nan 0.000 0.497 132 L N 1.764 122.996 121.223 0.015 0.000 2.264 132 L HA 0.571 4.911 4.340 0.001 0.000 0.289 132 L C 1.338 178.224 176.870 0.026 0.000 1.044 132 L CA -0.615 54.243 54.840 0.030 0.000 0.807 132 L CB 0.752 42.824 42.059 0.022 0.000 1.192 132 L HN 1.111 nan 8.230 nan 0.000 0.425 133 G N 2.506 111.328 108.800 0.037 0.000 2.321 133 G HA2 -0.354 3.606 3.960 0.001 0.000 0.287 133 G HA3 -0.354 3.606 3.960 0.001 0.000 0.287 133 G C 0.602 175.515 174.900 0.022 0.000 1.018 133 G CA 0.817 45.936 45.100 0.031 0.000 0.855 133 G HN 0.978 nan 8.290 nan 0.000 0.507 134 S N -1.011 114.701 115.700 0.021 0.000 3.762 134 S HA -0.304 4.167 4.470 0.001 0.000 0.627 134 S C 0.966 175.571 174.600 0.007 0.000 2.389 134 S CA 2.042 60.250 58.200 0.013 0.000 3.978 134 S CB -1.349 61.858 63.200 0.012 0.000 0.234 134 S HN 2.018 nan 8.310 nan 0.000 0.960 135 D N -0.153 120.250 120.400 0.005 0.000 3.565 135 D HA -0.221 4.420 4.640 0.001 0.000 0.257 135 D C -0.013 176.286 176.300 -0.001 0.000 1.938 135 D CA 1.413 55.413 54.000 0.002 0.000 1.130 135 D CB -1.184 39.616 40.800 0.001 0.000 0.859 135 D HN 0.810 nan 8.370 nan 0.000 1.039 136 N N 0.283 118.981 118.700 -0.003 0.000 2.806 136 N HA 0.195 4.935 4.740 0.001 0.000 0.315 136 N C -0.505 175.001 175.510 -0.007 0.000 1.738 136 N CA -0.200 52.847 53.050 -0.006 0.000 0.993 136 N CB 0.730 39.213 38.487 -0.007 0.000 1.324 136 N HN 0.108 nan 8.380 nan 0.000 0.493 137 K N 1.441 121.838 120.400 -0.006 0.000 2.278 137 K HA 0.105 4.426 4.320 0.001 0.000 0.237 137 K C -0.573 176.020 176.600 -0.010 0.000 1.229 137 K CA 0.109 56.391 56.287 -0.007 0.000 1.155 137 K CB 0.065 32.563 32.500 -0.004 0.000 1.590 137 K HN 0.345 nan 8.250 nan 0.000 0.290 138 Q N 1.435 121.226 119.800 -0.015 0.000 2.394 138 Q HA 0.465 4.806 4.340 0.001 0.000 0.273 138 Q C -1.842 174.141 176.000 -0.028 0.000 1.089 138 Q CA -0.862 54.928 55.803 -0.022 0.000 0.812 138 Q CB 2.416 31.142 28.738 -0.020 0.000 1.353 138 Q HN 0.226 nan 8.270 nan 0.000 0.438 139 V N 2.670 122.559 119.914 -0.041 0.000 2.709 139 V HA 0.422 4.543 4.120 0.001 0.000 0.308 139 V C -1.455 174.604 176.094 -0.058 0.000 1.062 139 V CA -0.429 61.843 62.300 -0.047 0.000 0.901 139 V CB 2.126 33.919 31.823 -0.048 0.000 1.003 139 V HN 0.875 nan 8.190 nan 0.000 0.425 140 E N 5.034 125.204 120.200 -0.049 0.000 2.145 140 E HA 0.442 4.793 4.350 0.001 0.000 0.270 140 E C -1.098 175.472 176.600 -0.051 0.000 0.906 140 E CA -0.857 55.512 56.400 -0.051 0.000 0.761 140 E CB 0.987 30.664 29.700 -0.039 0.000 1.116 140 E HN 0.429 nan 8.360 nan 0.000 0.408 141 K N 3.523 123.887 120.400 -0.059 0.000 2.263 141 K HA 0.356 4.677 4.320 0.001 0.000 0.272 141 K C -0.729 175.844 176.600 -0.044 0.000 1.033 141 K CA -0.682 55.575 56.287 -0.050 0.000 0.884 141 K CB 0.896 33.363 32.500 -0.054 0.000 1.107 141 K HN 0.444 nan 8.250 nan 0.000 0.460 142 N N 3.408 122.085 118.700 -0.038 0.000 2.426 142 N HA 0.363 5.104 4.740 0.001 0.000 0.275 142 N C -0.345 175.140 175.510 -0.042 0.000 1.019 142 N CA -0.400 52.628 53.050 -0.037 0.000 0.941 142 N CB 1.394 39.861 38.487 -0.033 0.000 1.123 142 N HN 0.381 nan 8.380 nan 0.000 0.486 143 I N 1.355 121.896 120.570 -0.048 0.000 2.382 143 I HA 0.130 4.301 4.170 0.001 0.000 0.286 143 I C 0.315 176.386 176.117 -0.075 0.000 1.002 143 I CA -0.476 60.782 61.300 -0.072 0.000 1.135 143 I CB 1.564 39.511 38.000 -0.089 0.000 1.288 143 I HN 0.209 nan 8.210 nan 0.000 0.448 144 T N 5.768 120.275 114.554 -0.078 0.000 2.834 144 T HA 0.277 4.628 4.350 0.001 0.000 0.298 144 T C -0.016 174.626 174.700 -0.096 0.000 0.966 144 T CA -0.193 61.864 62.100 -0.071 0.000 1.141 144 T CB 0.596 69.430 68.868 -0.058 0.000 0.905 144 T HN 0.207 nan 8.240 nan 0.000 0.535 145 V N 4.785 124.649 119.914 -0.083 0.000 2.378 145 V HA 0.565 4.686 4.120 0.001 0.000 0.288 145 V C 0.470 176.518 176.094 -0.076 0.000 1.016 145 V CA -0.905 61.336 62.300 -0.098 0.000 0.840 145 V CB 1.556 33.320 31.823 -0.099 0.000 0.994 145 V HN 1.098 nan 8.190 nan 0.000 0.431 146 T N 2.047 116.560 114.554 -0.068 0.000 2.908 146 T HA 0.941 5.291 4.350 0.001 0.000 0.290 146 T C -0.418 174.255 174.700 -0.045 0.000 1.034 146 T CA -0.444 61.635 62.100 -0.036 0.000 1.010 146 T CB 2.275 71.138 68.868 -0.009 0.000 1.068 146 T HN 1.077 nan 8.240 nan 0.000 0.481 147 A N 1.287 124.095 122.820 -0.020 0.000 2.527 147 A HA 0.840 5.161 4.320 0.001 0.000 0.293 147 A C -0.571 177.115 177.584 0.170 0.000 1.117 147 A CA -0.969 51.077 52.037 0.016 0.000 0.723 147 A CB 1.760 20.544 19.000 -0.360 0.000 1.313 147 A HN 0.855 nan 8.150 nan 0.000 0.411 148 S N 0.172 116.012 115.700 0.234 0.000 2.707 148 S HA 0.490 4.961 4.470 0.001 0.000 0.303 148 S C -0.967 173.696 174.600 0.105 0.000 1.132 148 S CA -0.403 57.910 58.200 0.189 0.000 1.046 148 S CB 1.395 64.673 63.200 0.131 0.000 1.004 148 S HN 0.693 nan 8.310 nan 0.000 0.483 149 V N 3.597 123.527 119.914 0.026 0.000 2.304 149 V HA 0.228 4.348 4.120 0.001 0.000 0.269 149 V C -0.254 175.823 176.094 -0.027 0.000 1.036 149 V CA -0.900 61.257 62.300 -0.238 0.000 0.840 149 V CB 0.625 32.260 31.823 -0.313 0.000 1.036 149 V HN 0.702 nan 8.190 nan 0.000 0.466 150 D N 7.111 127.537 120.400 0.044 0.000 2.472 150 D HA 0.142 4.783 4.640 0.001 0.000 0.248 150 D C -2.227 174.106 176.300 0.055 0.000 1.174 150 D CA -1.016 53.023 54.000 0.065 0.000 0.883 150 D CB 0.798 41.654 40.800 0.093 0.000 1.149 150 D HN 0.312 nan 8.370 nan 0.000 0.488 151 P HA 0.073 nan 4.420 nan 0.000 0.261 151 P C -0.496 176.830 177.300 0.043 0.000 1.165 151 P CA 0.387 63.505 63.100 0.030 0.000 0.759 151 P CB 0.346 32.056 31.700 0.017 0.000 0.772 152 V N 4.334 124.277 119.914 0.048 0.000 2.851 152 V HA 0.664 4.785 4.120 0.001 0.000 0.307 152 V C -0.941 175.188 176.094 0.058 0.000 1.129 152 V CA -0.908 61.425 62.300 0.054 0.000 0.932 152 V CB 2.074 33.939 31.823 0.070 0.000 1.024 152 V HN 0.478 nan 8.190 nan 0.000 0.426 153 I N 2.714 123.314 120.570 0.050 0.000 2.571 153 I HA 0.676 4.847 4.170 0.001 0.000 0.289 153 I C -0.973 175.171 176.117 0.044 0.000 1.115 153 I CA -0.279 61.056 61.300 0.058 0.000 1.045 153 I CB 1.691 39.716 38.000 0.041 0.000 1.238 153 I HN 0.830 nan 8.210 nan 0.000 0.424 154 E N 6.140 126.382 120.200 0.071 0.000 2.288 154 E HA 0.455 4.806 4.350 0.001 0.000 0.268 154 E C -1.753 174.883 176.600 0.059 0.000 0.885 154 E CA -0.977 55.441 56.400 0.030 0.000 0.767 154 E CB 3.279 32.961 29.700 -0.029 0.000 1.220 154 E HN 0.419 nan 8.360 nan 0.000 0.427 155 L N 3.999 125.231 121.223 0.015 0.000 2.343 155 L HA 0.482 4.823 4.340 0.001 0.000 0.278 155 L C -1.634 175.257 176.870 0.035 0.000 0.996 155 L CA -0.207 54.657 54.840 0.041 0.000 0.831 155 L CB 0.861 42.900 42.059 -0.033 0.000 1.232 155 L HN 0.440 nan 8.230 nan 0.000 0.413 156 L N 3.408 124.682 121.223 0.085 0.000 2.333 156 L HA 0.511 4.852 4.340 0.001 0.000 0.263 156 L C -0.093 176.841 176.870 0.106 0.000 1.014 156 L CA -0.943 53.926 54.840 0.048 0.000 0.820 156 L CB 2.130 44.158 42.059 -0.050 0.000 1.352 156 L HN 0.572 nan 8.230 nan 0.000 0.421 157 Q N 0.376 120.225 119.800 0.082 0.000 2.369 157 Q HA -0.022 4.319 4.340 0.001 0.000 0.295 157 Q C 0.931 176.988 176.000 0.094 0.000 1.075 157 Q CA 0.469 56.323 55.803 0.086 0.000 0.941 157 Q CB 0.795 29.573 28.738 0.066 0.000 1.260 157 Q HN 0.797 nan 8.270 nan 0.000 0.417 158 A N 2.915 125.780 122.820 0.076 0.000 2.076 158 A HA -0.214 4.106 4.320 0.001 0.000 0.220 158 A C 1.243 178.865 177.584 0.062 0.000 1.160 158 A CA 1.894 53.970 52.037 0.065 0.000 0.653 158 A CB -0.366 18.647 19.000 0.022 0.000 0.801 158 A HN 0.886 nan 8.150 nan 0.000 0.455 159 D N -2.550 117.882 120.400 0.052 0.000 2.349 159 D HA 0.276 4.916 4.640 0.001 0.000 0.224 159 D C 1.203 177.535 176.300 0.054 0.000 1.029 159 D CA 0.997 55.024 54.000 0.045 0.000 0.879 159 D CB -0.476 40.343 40.800 0.030 0.000 0.906 159 D HN 0.739 nan 8.370 nan 0.000 0.528 160 G N -0.442 108.401 108.800 0.071 0.000 2.194 160 G HA2 -0.294 3.666 3.960 0.001 0.000 0.236 160 G HA3 -0.294 3.666 3.960 0.001 0.000 0.236 160 G C 0.147 175.051 174.900 0.007 0.000 0.987 160 G CA -0.107 45.025 45.100 0.052 0.000 0.635 160 G HN 0.449 nan 8.290 nan 0.000 0.520 161 N N 1.125 119.837 118.700 0.020 0.000 2.482 161 N HA 0.601 5.342 4.740 0.001 0.000 0.260 161 N C 0.674 176.190 175.510 0.010 0.000 1.236 161 N CA 0.719 53.776 53.050 0.012 0.000 0.938 161 N CB 0.886 39.387 38.487 0.024 0.000 1.128 161 N HN 0.817 nan 8.380 nan 0.000 0.448 162 A N 1.610 124.431 122.820 0.002 0.000 2.498 162 A HA 0.154 4.475 4.320 0.001 0.000 0.239 162 A C 0.174 177.773 177.584 0.026 0.000 1.068 162 A CA -0.242 51.796 52.037 0.002 0.000 0.766 162 A CB -0.245 18.752 19.000 -0.005 0.000 1.003 162 A HN 0.683 nan 8.150 nan 0.000 0.497 163 L N 2.859 124.102 121.223 0.033 0.000 2.514 163 L HA 0.122 4.463 4.340 0.001 0.000 0.280 163 L C -1.685 175.209 176.870 0.041 0.000 1.223 163 L CA -0.731 54.143 54.840 0.057 0.000 0.864 163 L CB -0.077 42.017 42.059 0.059 0.000 1.118 163 L HN 0.507 nan 8.230 nan 0.000 0.494 164 P HA -0.022 nan 4.420 nan 0.000 0.264 164 P C 0.278 177.566 177.300 -0.021 0.000 1.193 164 P CA 0.084 63.191 63.100 0.012 0.000 0.763 164 P CB 0.714 32.411 31.700 -0.004 0.000 0.810 165 S N 2.134 117.820 115.700 -0.025 0.000 2.522 165 S HA 0.217 4.688 4.470 0.001 0.000 0.227 165 S C 0.692 175.258 174.600 -0.056 0.000 0.986 165 S CA 0.291 58.470 58.200 -0.035 0.000 0.929 165 S CB -0.118 63.068 63.200 -0.024 0.000 0.769 165 S HN 0.542 nan 8.310 nan 0.000 0.529 166 A N 0.415 123.193 122.820 -0.071 0.000 2.422 166 A HA 0.754 5.075 4.320 0.001 0.000 0.302 166 A C -1.099 176.396 177.584 -0.148 0.000 1.041 166 A CA -0.605 51.378 52.037 -0.091 0.000 0.708 166 A CB 2.026 20.994 19.000 -0.053 0.000 1.257 166 A HN 0.339 nan 8.150 nan 0.000 0.414 167 V N 2.649 122.444 119.914 -0.198 0.000 2.760 167 V HA 0.509 4.630 4.120 0.001 0.000 0.309 167 V C -0.662 175.334 176.094 -0.163 0.000 1.077 167 V CA -0.739 61.368 62.300 -0.322 0.000 0.910 167 V CB 2.228 33.634 31.823 -0.695 0.000 1.008 167 V HN 0.831 nan 8.190 nan 0.000 0.424 168 K N 4.999 125.350 120.400 -0.082 0.000 2.358 168 K HA 0.593 4.913 4.320 0.001 0.000 0.260 168 K C -1.323 175.327 176.600 0.082 0.000 0.956 168 K CA -0.496 55.800 56.287 0.016 0.000 0.834 168 K CB 1.581 34.107 32.500 0.043 0.000 1.102 168 K HN 0.557 nan 8.250 nan 0.000 0.431 169 L N 3.046 124.338 121.223 0.115 0.000 2.264 169 L HA 0.424 4.765 4.340 0.001 0.000 0.289 169 L C 0.607 177.665 176.870 0.313 0.000 1.044 169 L CA -0.880 54.091 54.840 0.218 0.000 0.807 169 L CB 1.465 43.645 42.059 0.201 0.000 1.192 169 L HN 0.547 nan 8.230 nan 0.000 0.425 170 A N 3.111 126.080 122.820 0.248 0.000 2.425 170 A HA 0.229 4.550 4.320 0.001 0.000 0.249 170 A C -0.985 176.705 177.584 0.175 0.000 1.084 170 A CA 0.023 52.174 52.037 0.191 0.000 0.781 170 A CB 0.101 19.166 19.000 0.108 0.000 1.019 170 A HN 0.597 nan 8.150 nan 0.000 0.490 171 Y N 2.404 122.646 120.300 -0.097 0.000 2.328 171 Y HA 0.452 5.004 4.550 0.002 0.000 0.337 171 Y C 0.556 176.308 175.900 -0.247 0.000 1.008 171 Y CA -0.491 57.371 58.100 -0.397 0.000 1.129 171 Y CB 1.468 39.672 38.460 -0.427 0.000 1.185 171 Y HN 0.581 nan 8.280 nan 0.000 0.476 172 S N 8.364 123.567 115.700 -0.828 0.000 2.399 172 S HA 0.339 4.810 4.470 0.001 0.000 0.301 172 S C -2.071 171.975 174.600 -0.923 0.000 1.093 172 S CA -1.513 56.310 58.200 -0.628 0.000 1.077 172 S CB 0.740 63.716 63.200 -0.372 0.000 0.980 172 S HN 0.634 nan 8.310 nan 0.000 0.494 173 P HA 0.089 nan 4.420 nan 0.000 0.225 173 P C 1.245 178.410 177.300 -0.226 0.000 1.156 173 P CA 0.661 63.537 63.100 -0.373 0.000 0.787 173 P CB 0.092 31.744 31.700 -0.079 0.000 0.802 174 A N 0.782 123.480 122.820 -0.205 0.000 1.825 174 A HA -0.172 4.149 4.320 0.001 0.000 0.214 174 A C 2.383 179.880 177.584 -0.145 0.000 1.206 174 A CA 2.525 54.481 52.037 -0.135 0.000 0.609 174 A CB -1.628 17.308 19.000 -0.107 0.000 0.851 174 A HN 0.318 nan 8.150 nan 0.000 0.445 175 S N -1.362 114.227 115.700 -0.186 0.000 2.515 175 S HA -0.049 4.422 4.470 0.001 0.000 0.231 175 S C 0.765 175.265 174.600 -0.166 0.000 0.987 175 S CA 1.083 59.192 58.200 -0.152 0.000 0.936 175 S CB -0.271 62.844 63.200 -0.141 0.000 0.766 175 S HN 0.475 nan 8.310 nan 0.000 0.528 176 K N 1.221 121.450 120.400 -0.285 0.000 3.160 176 K HA -0.139 4.181 4.320 0.001 0.000 0.280 176 K C 0.206 176.707 176.600 -0.166 0.000 1.154 176 K CA 1.266 57.421 56.287 -0.221 0.000 0.822 176 K CB -3.027 29.477 32.500 0.007 0.000 1.239 176 K HN 0.849 nan 8.250 nan 0.000 0.489 177 T N -2.958 111.380 114.554 -0.361 0.000 2.858 177 T HA 0.772 5.123 4.350 0.001 0.000 0.285 177 T C -0.143 174.346 174.700 -0.351 0.000 1.052 177 T CA -0.917 61.089 62.100 -0.157 0.000 1.009 177 T CB 1.311 70.163 68.868 -0.028 0.000 1.241 177 T HN 0.024 nan 8.240 nan 0.000 0.542 178 F N 0.550 120.521 119.950 0.036 0.000 2.450 178 F HA 0.543 5.071 4.527 0.003 0.000 0.332 178 F C 0.609 176.424 175.800 0.025 0.000 1.093 178 F CA -1.053 56.984 58.000 0.061 0.000 1.003 178 F CB 1.682 40.731 39.000 0.082 0.000 1.151 178 F HN 0.725 nan 8.300 nan 0.000 0.474 179 E N 1.726 122.038 120.200 0.188 0.000 2.217 179 E HA 0.170 4.521 4.350 0.001 0.000 0.279 179 E C -0.523 176.184 176.600 0.180 0.000 1.068 179 E CA -0.097 56.384 56.400 0.134 0.000 0.882 179 E CB 0.494 30.245 29.700 0.085 0.000 1.039 179 E HN 0.548 nan 8.360 nan 0.000 0.418 180 S N 3.944 119.727 115.700 0.139 0.000 2.563 180 S HA -0.103 4.368 4.470 0.001 0.000 0.294 180 S C -0.521 174.169 174.600 0.151 0.000 1.279 180 S CA -0.132 58.148 58.200 0.134 0.000 1.069 180 S CB -0.029 63.222 63.200 0.085 0.000 0.828 180 S HN 0.516 nan 8.310 nan 0.000 0.497 181 Y N 4.033 124.364 120.300 0.052 0.000 2.442 181 Y HA 0.298 4.849 4.550 0.002 0.000 0.330 181 Y C 0.507 176.431 175.900 0.040 0.000 1.129 181 Y CA 0.085 58.211 58.100 0.044 0.000 1.365 181 Y CB 0.410 38.895 38.460 0.040 0.000 1.233 181 Y HN 0.534 nan 8.280 nan 0.000 0.529 182 R N 5.151 125.298 120.500 -0.588 0.000 2.502 182 R HA 0.589 4.930 4.340 0.001 0.000 0.298 182 R C -1.904 174.017 176.300 -0.632 0.000 1.018 182 R CA -0.922 54.916 56.100 -0.437 0.000 0.899 182 R CB 2.143 32.315 30.300 -0.213 0.000 1.181 182 R HN 0.530 nan 8.270 nan 0.000 0.444 183 V N 4.751 124.393 119.914 -0.454 0.000 2.656 183 V HA 0.474 4.594 4.120 0.001 0.000 0.307 183 V C -0.629 175.420 176.094 -0.074 0.000 1.051 183 V CA -0.851 61.302 62.300 -0.245 0.000 0.893 183 V CB 2.135 33.898 31.823 -0.099 0.000 0.999 183 V HN 0.677 nan 8.190 nan 0.000 0.426 184 M N 5.055 124.623 119.600 -0.053 0.000 2.211 184 M HA 0.459 4.940 4.480 0.001 0.000 0.356 184 M C 0.107 176.426 176.300 0.031 0.000 1.216 184 M CA 0.197 55.478 55.300 -0.031 0.000 1.134 184 M CB 0.870 33.444 32.600 -0.043 0.000 1.564 184 M HN 0.897 nan 8.290 nan 0.000 0.463 185 T N 1.458 116.044 114.554 0.054 0.000 2.896 185 T HA 0.767 5.117 4.350 0.001 0.000 0.297 185 T C -0.741 174.038 174.700 0.132 0.000 1.108 185 T CA -0.999 61.191 62.100 0.150 0.000 1.004 185 T CB 2.336 71.400 68.868 0.326 0.000 1.159 185 T HN 0.600 nan 8.240 nan 0.000 0.499 186 Q N 0.541 120.449 119.800 0.180 0.000 2.331 186 Q HA 0.580 4.921 4.340 0.001 0.000 0.272 186 Q C -1.086 175.067 176.000 0.255 0.000 1.062 186 Q CA -1.115 54.782 55.803 0.157 0.000 0.806 186 Q CB 3.099 31.883 28.738 0.077 0.000 1.312 186 Q HN 0.771 nan 8.270 nan 0.000 0.431 187 V N 3.026 123.072 119.914 0.221 0.000 2.461 187 V HA 0.252 4.373 4.120 0.001 0.000 0.275 187 V C -0.822 175.410 176.094 0.231 0.000 1.047 187 V CA 0.000 62.443 62.300 0.238 0.000 0.955 187 V CB 0.483 32.426 31.823 0.201 0.000 0.988 187 V HN 0.748 nan 8.190 nan 0.000 0.471 188 H N 4.566 123.709 119.070 0.121 0.000 2.597 188 H HA 0.414 4.971 4.556 0.001 0.000 0.303 188 H C -0.263 175.130 175.328 0.110 0.000 1.057 188 H CA -0.217 55.902 56.048 0.119 0.000 1.261 188 H CB 1.629 31.436 29.762 0.076 0.000 1.397 188 H HN 0.769 nan 8.280 nan 0.000 0.461 189 T N 2.755 117.426 114.554 0.195 0.000 2.921 189 T HA 0.049 4.400 4.350 0.001 0.000 0.297 189 T C 1.040 175.765 174.700 0.042 0.000 1.013 189 T CA -0.732 61.433 62.100 0.108 0.000 0.990 189 T CB 0.940 69.861 68.868 0.089 0.000 1.023 189 T HN 0.527 nan 8.240 nan 0.000 0.447 190 N N 2.617 121.345 118.700 0.047 0.000 2.132 190 N HA -0.078 4.663 4.740 0.001 0.000 0.191 190 N C 0.157 175.658 175.510 -0.015 0.000 1.015 190 N CA 1.167 54.234 53.050 0.029 0.000 0.864 190 N CB 0.116 38.631 38.487 0.046 0.000 1.006 190 N HN 0.581 nan 8.380 nan 0.000 0.430 191 D N -1.010 119.364 120.400 -0.044 0.000 2.456 191 D HA 0.391 5.032 4.640 0.001 0.000 0.287 191 D C -0.199 176.009 176.300 -0.153 0.000 1.186 191 D CA -0.281 53.676 54.000 -0.070 0.000 0.916 191 D CB 0.419 41.198 40.800 -0.035 0.000 1.029 191 D HN 0.094 nan 8.370 nan 0.000 0.498 192 A N 1.220 123.882 122.820 -0.263 0.000 2.238 192 A HA 0.006 4.327 4.320 0.001 0.000 0.208 192 A C 1.738 179.069 177.584 -0.422 0.000 1.177 192 A CA 0.912 52.590 52.037 -0.599 0.000 0.804 192 A CB -0.239 18.323 19.000 -0.731 0.000 0.823 192 A HN 0.417 nan 8.150 nan 0.000 0.482 193 T N -3.152 111.294 114.554 -0.180 0.000 3.044 193 T HA 0.173 4.524 4.350 0.001 0.000 0.250 193 T C 0.669 175.357 174.700 -0.019 0.000 1.081 193 T CA -0.162 61.895 62.100 -0.072 0.000 1.040 193 T CB 0.089 68.931 68.868 -0.043 0.000 0.962 193 T HN 0.144 nan 8.240 nan 0.000 0.506 194 K N 2.191 122.576 120.400 -0.025 0.000 2.218 194 K HA 0.363 4.684 4.320 0.001 0.000 0.276 194 K C 0.032 176.677 176.600 0.075 0.000 1.022 194 K CA -0.464 55.835 56.287 0.020 0.000 0.946 194 K CB 1.341 33.847 32.500 0.009 0.000 1.000 194 K HN 0.217 nan 8.250 nan 0.000 0.468 195 K N 0.811 121.265 120.400 0.090 0.000 2.586 195 K HA -0.042 4.278 4.320 0.001 0.000 0.280 195 K C -0.402 176.291 176.600 0.154 0.000 0.972 195 K CA 0.210 56.577 56.287 0.134 0.000 1.040 195 K CB 0.374 32.935 32.500 0.101 0.000 0.870 195 K HN 0.215 nan 8.250 nan 0.000 0.497 196 V N 6.157 126.209 119.914 0.230 0.000 2.347 196 V HA 0.267 4.388 4.120 0.001 0.000 0.280 196 V C -0.115 176.138 176.094 0.265 0.000 1.021 196 V CA -0.643 61.786 62.300 0.216 0.000 0.847 196 V CB 0.900 32.855 31.823 0.219 0.000 0.990 196 V HN 0.517 nan 8.190 nan 0.000 0.444 197 I N 5.809 126.472 120.570 0.156 0.000 2.304 197 I HA 0.463 4.633 4.170 0.001 0.000 0.291 197 I C -0.439 175.740 176.117 0.102 0.000 1.018 197 I CA -0.559 60.825 61.300 0.139 0.000 1.260 197 I CB 1.403 39.448 38.000 0.075 0.000 1.390 197 I HN 0.252 nan 8.210 nan 0.000 0.475 198 V N 7.021 127.033 119.914 0.164 0.000 2.409 198 V HA 0.508 4.629 4.120 0.001 0.000 0.291 198 V C -0.005 176.139 176.094 0.084 0.000 1.020 198 V CA -0.686 61.663 62.300 0.082 0.000 0.848 198 V CB 1.315 33.184 31.823 0.076 0.000 0.990 198 V HN 0.834 nan 8.190 nan 0.000 0.430 199 K N 4.599 125.014 120.400 0.025 0.000 2.372 199 K HA 0.837 5.158 4.320 0.001 0.000 0.251 199 K C -1.508 175.097 176.600 0.009 0.000 1.055 199 K CA -1.084 55.220 56.287 0.028 0.000 0.879 199 K CB 2.325 34.837 32.500 0.019 0.000 1.384 199 K HN 0.410 nan 8.250 nan 0.000 0.465 200 L N 1.277 122.509 121.223 0.015 0.000 2.307 200 L HA 0.382 4.723 4.340 0.001 0.000 0.284 200 L C 1.030 177.901 176.870 0.001 0.000 1.023 200 L CA -0.765 54.078 54.840 0.006 0.000 0.810 200 L CB 1.747 43.815 42.059 0.014 0.000 1.231 200 L HN 1.024 nan 8.230 nan 0.000 0.423 201 A N 2.109 124.926 122.820 -0.006 0.000 2.015 201 A HA -0.010 4.311 4.320 0.001 0.000 0.219 201 A C 0.508 178.090 177.584 -0.003 0.000 1.163 201 A CA 1.138 53.171 52.037 -0.006 0.000 0.646 201 A CB -0.161 18.833 19.000 -0.011 0.000 0.806 201 A HN 0.810 nan 8.150 nan 0.000 0.448 202 D N -2.722 117.676 120.400 -0.002 0.000 2.609 202 D HA 0.224 4.865 4.640 0.001 0.000 0.239 202 D C -1.280 175.021 176.300 0.001 0.000 1.229 202 D CA -0.350 53.649 54.000 -0.001 0.000 0.808 202 D CB 1.370 42.169 40.800 -0.003 0.000 1.448 202 D HN -0.105 nan 8.370 nan 0.000 0.433 203 T N 3.120 117.676 114.554 0.003 0.000 2.751 203 T HA 0.276 4.627 4.350 0.001 0.000 0.290 203 T C -2.035 172.665 174.700 0.000 0.000 0.919 203 T CA -0.725 61.377 62.100 0.004 0.000 1.136 203 T CB 0.576 69.447 68.868 0.005 0.000 0.875 203 T HN 0.124 nan 8.240 nan 0.000 0.532 204 P HA 0.329 nan 4.420 nan 0.000 0.282 204 P C -0.911 176.381 177.300 -0.014 0.000 1.249 204 P CA -0.674 62.421 63.100 -0.009 0.000 0.806 204 P CB 0.952 32.645 31.700 -0.012 0.000 0.984 205 Q N 1.438 121.229 119.800 -0.015 0.000 2.315 205 Q HA 0.423 4.763 4.340 0.001 0.000 0.273 205 Q C -0.675 175.320 176.000 -0.009 0.000 1.053 205 Q CA -0.722 55.075 55.803 -0.011 0.000 0.817 205 Q CB 2.487 31.228 28.738 0.006 0.000 1.326 205 Q HN 0.473 nan 8.270 nan 0.000 0.423 206 L N 1.821 123.033 121.223 -0.018 0.000 2.290 206 L HA 0.400 4.741 4.340 0.001 0.000 0.284 206 L C -0.008 176.966 176.870 0.174 0.000 1.078 206 L CA 0.061 54.927 54.840 0.042 0.000 0.815 206 L CB 0.973 42.987 42.059 -0.076 0.000 1.162 206 L HN 0.469 nan 8.230 nan 0.000 0.435 207 T N 1.621 116.271 114.554 0.160 0.000 2.797 207 T HA 0.106 4.457 4.350 0.001 0.000 0.279 207 T C -0.314 174.356 174.700 -0.050 0.000 0.991 207 T CA -0.567 61.593 62.100 0.100 0.000 0.979 207 T CB 1.373 70.255 68.868 0.022 0.000 0.943 207 T HN 0.418 nan 8.240 nan 0.000 0.444 208 D N 2.847 123.071 120.400 -0.294 0.000 2.479 208 D HA -0.044 4.597 4.640 0.001 0.000 0.257 208 D C 1.265 177.386 176.300 -0.298 0.000 1.230 208 D CA 0.064 53.681 54.000 -0.639 0.000 0.912 208 D CB 0.724 41.222 40.800 -0.503 0.000 1.130 208 D HN 0.250 nan 8.370 nan 0.000 0.515 209 V N 4.942 124.697 119.914 -0.265 0.000 2.867 209 V HA -0.182 3.939 4.120 0.001 0.000 0.260 209 V C 2.066 178.092 176.094 -0.115 0.000 1.099 209 V CA 1.065 63.282 62.300 -0.139 0.000 1.122 209 V CB -0.364 31.399 31.823 -0.099 0.000 0.708 209 V HN 0.613 nan 8.190 nan 0.000 0.490 210 L N -0.637 120.501 121.223 -0.141 0.000 2.638 210 L HA 0.336 4.677 4.340 0.001 0.000 0.232 210 L C 0.617 177.434 176.870 -0.089 0.000 1.099 210 L CA 0.228 55.007 54.840 -0.101 0.000 0.883 210 L CB 0.202 42.205 42.059 -0.094 0.000 1.136 210 L HN 0.321 nan 8.230 nan 0.000 0.492 211 N N -0.298 118.337 118.700 -0.108 0.000 2.607 211 N HA 0.034 4.775 4.740 0.001 0.000 0.271 211 N C 0.824 176.296 175.510 -0.064 0.000 1.142 211 N CA 0.129 53.133 53.050 -0.075 0.000 0.810 211 N CB 1.352 39.797 38.487 -0.071 0.000 1.306 211 N HN -0.024 nan 8.380 nan 0.000 0.536 212 S N 0.960 116.635 115.700 -0.043 0.000 2.440 212 S HA -0.183 4.288 4.470 0.001 0.000 0.238 212 S C 1.611 176.203 174.600 -0.013 0.000 1.010 212 S CA 1.904 60.087 58.200 -0.029 0.000 0.972 212 S CB -0.487 62.700 63.200 -0.021 0.000 0.774 212 S HN 0.616 nan 8.310 nan 0.000 0.501 213 T N -1.008 113.540 114.554 -0.009 0.000 3.067 213 T HA 0.238 4.589 4.350 0.001 0.000 0.257 213 T C 0.552 175.265 174.700 0.021 0.000 1.105 213 T CA 0.134 62.238 62.100 0.005 0.000 1.104 213 T CB -0.429 68.442 68.868 0.005 0.000 0.925 213 T HN 0.180 nan 8.240 nan 0.000 0.498 214 V N 2.623 122.548 119.914 0.019 0.000 2.313 214 V HA 0.321 4.442 4.120 0.001 0.000 0.252 214 V C -0.060 176.107 176.094 0.121 0.000 1.112 214 V CA -0.435 61.905 62.300 0.067 0.000 0.984 214 V CB -0.111 31.748 31.823 0.061 0.000 1.157 214 V HN 0.493 nan 8.190 nan 0.000 0.493 215 Q N 4.573 124.440 119.800 0.112 0.000 2.226 215 Q HA 0.796 5.137 4.340 0.001 0.000 0.256 215 Q C -0.330 175.733 176.000 0.105 0.000 0.962 215 Q CA -0.546 55.326 55.803 0.115 0.000 0.887 215 Q CB 2.397 31.169 28.738 0.057 0.000 1.282 215 Q HN 0.818 nan 8.270 nan 0.000 0.449 216 M N -0.358 119.275 119.600 0.055 0.000 2.326 216 M HA 0.628 5.109 4.480 0.001 0.000 0.292 216 M C -2.866 173.400 176.300 -0.057 0.000 1.081 216 M CA -2.480 52.804 55.300 -0.026 0.000 0.919 216 M CB 2.096 34.644 32.600 -0.087 0.000 1.634 216 M HN 0.156 nan 8.290 nan 0.000 0.451 217 P HA 0.284 nan 4.420 nan 0.000 0.268 217 P C -0.932 176.330 177.300 -0.063 0.000 1.205 217 P CA 0.194 63.275 63.100 -0.033 0.000 0.771 217 P CB 0.529 32.223 31.700 -0.010 0.000 0.858 218 I N 1.677 122.214 120.570 -0.054 0.000 2.385 218 I HA 0.234 4.405 4.170 0.001 0.000 0.294 218 I C 0.509 176.616 176.117 -0.016 0.000 0.988 218 I CA -0.203 61.063 61.300 -0.056 0.000 1.265 218 I CB 1.234 39.201 38.000 -0.056 0.000 1.388 218 I HN 0.319 nan 8.210 nan 0.000 0.480 219 S N 5.439 121.138 115.700 -0.002 0.000 2.472 219 S HA 0.759 5.230 4.470 0.001 0.000 0.303 219 S C -0.724 173.905 174.600 0.049 0.000 1.099 219 S CA -0.725 57.491 58.200 0.027 0.000 1.077 219 S CB 1.782 65.001 63.200 0.032 0.000 1.031 219 S HN 0.287 nan 8.310 nan 0.000 0.487 220 V N 2.804 122.757 119.914 0.066 0.000 2.444 220 V HA 0.737 4.858 4.120 0.001 0.000 0.294 220 V C 0.006 176.176 176.094 0.126 0.000 1.022 220 V CA -0.577 61.782 62.300 0.098 0.000 0.850 220 V CB 1.408 33.285 31.823 0.091 0.000 0.992 220 V HN 1.095 nan 8.190 nan 0.000 0.426 221 S N 4.024 119.812 115.700 0.148 0.000 2.503 221 S HA 0.791 5.261 4.470 0.001 0.000 0.301 221 S C -1.492 173.268 174.600 0.266 0.000 1.087 221 S CA -0.620 57.689 58.200 0.183 0.000 1.042 221 S CB 1.832 65.106 63.200 0.123 0.000 1.043 221 S HN 0.768 nan 8.310 nan 0.000 0.489 222 W N 2.524 123.885 121.300 0.102 0.000 2.839 222 W HA 0.565 5.226 4.660 0.002 0.000 0.334 222 W C 0.687 177.256 176.519 0.083 0.000 1.064 222 W CA 0.319 57.697 57.345 0.055 0.000 1.236 222 W CB 1.475 30.945 29.460 0.016 0.000 1.405 222 W HN 1.541 nan 8.180 nan 0.000 0.478 223 G N 3.159 111.519 108.800 -0.733 0.000 2.258 223 G HA2 0.057 4.017 3.960 0.001 0.000 0.274 223 G HA3 0.057 4.017 3.960 0.001 0.000 0.274 223 G C 1.026 175.855 174.900 -0.118 0.000 1.021 223 G CA 1.231 45.923 45.100 -0.679 0.000 0.798 223 G HN 2.194 nan 8.290 nan 0.000 0.507 224 G N -2.438 106.335 108.800 -0.044 0.000 2.176 224 G HA2 -0.206 3.755 3.960 0.001 0.000 0.253 224 G HA3 -0.206 3.755 3.960 0.001 0.000 0.253 224 G C 0.175 175.132 174.900 0.095 0.000 0.979 224 G CA 0.874 45.990 45.100 0.026 0.000 0.641 224 G HN 1.148 nan 8.290 nan 0.000 0.530 225 Q N 0.594 120.514 119.800 0.201 0.000 2.307 225 Q HA 0.543 4.884 4.340 0.001 0.000 0.262 225 Q C 0.418 176.529 176.000 0.185 0.000 0.961 225 Q CA -0.605 55.307 55.803 0.181 0.000 0.882 225 Q CB 2.158 31.013 28.738 0.195 0.000 1.264 225 Q HN 0.247 nan 8.270 nan 0.000 0.446 226 V N 4.755 124.735 119.914 0.111 0.000 2.509 226 V HA -0.019 4.102 4.120 0.001 0.000 0.297 226 V C 0.677 176.836 176.094 0.108 0.000 1.014 226 V CA 0.438 62.798 62.300 0.100 0.000 1.127 226 V CB -0.390 31.470 31.823 0.062 0.000 0.925 226 V HN 0.525 nan 8.190 nan 0.000 0.480 227 L N 5.302 126.600 121.223 0.125 0.000 2.387 227 L HA 0.827 5.168 4.340 0.001 0.000 0.266 227 L C 0.406 177.318 176.870 0.070 0.000 1.059 227 L CA -0.088 54.821 54.840 0.114 0.000 0.801 227 L CB 1.728 43.872 42.059 0.142 0.000 1.223 227 L HN 0.857 nan 8.230 nan 0.000 0.456 228 S N -2.321 113.412 115.700 0.055 0.000 2.724 228 S HA 0.224 4.695 4.470 0.001 0.000 0.278 228 S C 0.443 175.060 174.600 0.028 0.000 1.190 228 S CA 0.007 58.229 58.200 0.036 0.000 0.860 228 S CB 1.053 64.270 63.200 0.028 0.000 1.206 228 S HN 0.687 nan 8.310 nan 0.000 0.507 229 T N -0.894 113.672 114.554 0.019 0.000 2.962 229 T HA 0.121 4.472 4.350 0.001 0.000 0.270 229 T C 0.803 175.511 174.700 0.014 0.000 1.088 229 T CA 1.305 63.413 62.100 0.014 0.000 1.127 229 T CB -0.925 67.948 68.868 0.009 0.000 0.883 229 T HN 0.661 nan 8.240 nan 0.000 0.493 230 T N 3.215 117.777 114.554 0.015 0.000 2.779 230 T HA 0.585 4.936 4.350 0.001 0.000 0.296 230 T C 0.410 175.121 174.700 0.017 0.000 0.938 230 T CA -0.388 61.719 62.100 0.012 0.000 1.119 230 T CB 0.703 69.575 68.868 0.008 0.000 0.891 230 T HN 0.562 nan 8.240 nan 0.000 0.526 231 A N 4.768 127.598 122.820 0.017 0.000 2.520 231 A HA 0.268 4.589 4.320 0.001 0.000 0.245 231 A C 0.411 178.003 177.584 0.013 0.000 1.072 231 A CA 0.069 52.120 52.037 0.025 0.000 0.761 231 A CB 0.087 19.101 19.000 0.023 0.000 1.004 231 A HN 0.790 nan 8.150 nan 0.000 0.499 232 K N 2.430 122.844 120.400 0.022 0.000 2.244 232 K HA 0.321 4.642 4.320 0.001 0.000 0.260 232 K C -0.608 175.960 176.600 -0.053 0.000 0.951 232 K CA -0.445 55.810 56.287 -0.054 0.000 0.826 232 K CB 1.749 34.180 32.500 -0.115 0.000 1.108 232 K HN 0.784 nan 8.250 nan 0.000 0.433 233 E N 2.694 122.833 120.200 -0.102 0.000 2.301 233 E HA 0.218 4.569 4.350 0.001 0.000 0.275 233 E C -0.774 175.740 176.600 -0.143 0.000 1.030 233 E CA -0.273 56.116 56.400 -0.018 0.000 0.852 233 E CB 0.844 30.549 29.700 0.008 0.000 1.060 233 E HN 0.291 nan 8.360 nan 0.000 0.401 234 F N 1.898 121.919 119.950 0.119 0.000 2.403 234 F HA 0.133 4.661 4.527 0.001 0.000 0.355 234 F C 0.508 176.382 175.800 0.123 0.000 1.119 234 F CA -1.033 57.049 58.000 0.137 0.000 1.007 234 F CB 1.222 40.356 39.000 0.223 0.000 1.194 234 F HN 0.150 nan 8.300 nan 0.000 0.443 235 E N 2.082 122.421 120.200 0.232 0.000 2.529 235 E HA -0.002 4.349 4.350 0.001 0.000 0.259 235 E C 1.060 177.801 176.600 0.234 0.000 0.966 235 E CA 0.230 56.740 56.400 0.183 0.000 0.937 235 E CB 0.720 30.491 29.700 0.117 0.000 0.923 235 E HN 0.776 nan 8.360 nan 0.000 0.468 236 A N 4.158 127.122 122.820 0.241 0.000 1.927 236 A HA -0.282 4.039 4.320 0.001 0.000 0.220 236 A C 2.161 179.932 177.584 0.311 0.000 1.185 236 A CA 2.440 54.690 52.037 0.354 0.000 0.639 236 A CB -0.525 18.625 19.000 0.250 0.000 0.820 236 A HN 0.693 nan 8.150 nan 0.000 0.451 237 A N -0.488 122.447 122.820 0.192 0.000 1.940 237 A HA 0.220 4.541 4.320 0.001 0.000 0.219 237 A C 2.038 179.679 177.584 0.094 0.000 1.176 237 A CA 1.733 53.850 52.037 0.133 0.000 0.631 237 A CB -0.771 18.284 19.000 0.092 0.000 0.814 237 A HN 1.275 nan 8.150 nan 0.000 0.446 238 A N -1.179 121.703 122.820 0.104 0.000 2.648 238 A HA 0.589 4.910 4.320 0.001 0.000 0.269 238 A C 0.988 178.608 177.584 0.060 0.000 1.392 238 A CA -0.003 52.082 52.037 0.081 0.000 1.019 238 A CB -0.478 18.584 19.000 0.103 0.000 1.009 238 A HN 0.441 nan 8.150 nan 0.000 0.565 239 L N -2.196 119.019 121.223 -0.014 0.000 3.227 239 L HA 0.301 4.642 4.340 0.001 0.000 0.287 239 L C 1.271 177.936 176.870 -0.341 0.000 1.161 239 L CA 0.423 55.154 54.840 -0.181 0.000 1.048 239 L CB 0.428 42.376 42.059 -0.185 0.000 1.541 239 L HN 0.540 nan 8.230 nan 0.000 0.590 240 G N 0.753 109.413 108.800 -0.233 0.000 2.291 240 G HA2 -0.289 3.672 3.960 0.001 0.000 0.271 240 G HA3 -0.289 3.672 3.960 0.001 0.000 0.271 240 G C -0.211 174.551 174.900 -0.231 0.000 1.099 240 G CA -0.328 44.671 45.100 -0.169 0.000 0.919 240 G HN 0.210 nan 8.290 nan 0.000 0.496 241 Y N 0.060 120.359 120.300 -0.001 0.000 2.511 241 Y HA 0.457 5.008 4.550 0.001 0.000 0.347 241 Y C 1.192 177.091 175.900 -0.001 0.000 1.257 241 Y CA 0.742 58.841 58.100 -0.003 0.000 1.469 241 Y CB 0.835 39.300 38.460 0.008 0.000 1.353 241 Y HN 0.251 nan 8.280 nan 0.000 0.617 242 S N -0.040 115.756 115.700 0.160 0.000 2.536 242 S HA 0.647 5.117 4.470 0.001 0.000 0.287 242 S C 0.041 174.690 174.600 0.081 0.000 1.101 242 S CA -0.405 57.851 58.200 0.094 0.000 0.950 242 S CB 1.190 64.421 63.200 0.050 0.000 1.056 242 S HN 0.762 nan 8.310 nan 0.000 0.481 243 A N 2.401 125.257 122.820 0.060 0.000 2.327 243 A HA 0.454 4.775 4.320 0.001 0.000 0.228 243 A C 0.928 178.533 177.584 0.035 0.000 1.275 243 A CA 0.153 52.217 52.037 0.044 0.000 0.875 243 A CB -0.309 18.713 19.000 0.037 0.000 0.925 243 A HN 0.601 nan 8.150 nan 0.000 0.493 244 S N -2.375 113.346 115.700 0.035 0.000 2.822 244 S HA 0.300 4.771 4.470 0.001 0.000 0.251 244 S C 0.928 175.543 174.600 0.023 0.000 0.946 244 S CA 0.121 58.337 58.200 0.027 0.000 1.377 244 S CB 0.290 63.504 63.200 0.023 0.000 1.230 244 S HN 0.715 nan 8.310 nan 0.000 0.671 245 G N 0.970 109.786 108.800 0.027 0.000 3.414 245 G HA2 0.473 4.434 3.960 0.001 0.000 0.189 245 G HA3 0.473 4.434 3.960 0.001 0.000 0.189 245 G C -0.516 174.397 174.900 0.022 0.000 1.329 245 G CA -0.222 44.890 45.100 0.020 0.000 0.851 245 G HN 0.184 nan 8.290 nan 0.000 0.671 246 V N 2.584 122.508 119.914 0.017 0.000 2.276 246 V HA 0.204 4.324 4.120 0.001 0.000 0.249 246 V C 0.133 176.242 176.094 0.026 0.000 1.160 246 V CA -0.999 61.309 62.300 0.012 0.000 1.042 246 V CB -0.129 31.689 31.823 -0.008 0.000 1.224 246 V HN 0.452 nan 8.190 nan 0.000 0.496 247 N N 3.629 122.351 118.700 0.037 0.000 2.475 247 N HA 0.189 4.930 4.740 0.001 0.000 0.267 247 N C 1.224 176.768 175.510 0.056 0.000 1.169 247 N CA 1.473 54.554 53.050 0.052 0.000 0.947 247 N CB 1.322 39.834 38.487 0.042 0.000 1.061 247 N HN 0.964 nan 8.380 nan 0.000 0.466 248 G N 1.888 110.741 108.800 0.088 0.000 2.136 248 G HA2 -0.213 3.748 3.960 0.001 0.000 0.242 248 G HA3 -0.213 3.748 3.960 0.001 0.000 0.242 248 G C -0.394 174.585 174.900 0.132 0.000 0.989 248 G CA 0.327 45.478 45.100 0.085 0.000 0.682 248 G HN 0.519 nan 8.290 nan 0.000 0.522 249 V N 1.437 121.416 119.914 0.108 0.000 2.487 249 V HA 0.708 4.829 4.120 0.001 0.000 0.298 249 V C 0.940 177.016 176.094 -0.029 0.000 1.028 249 V CA -0.300 61.959 62.300 -0.068 0.000 0.860 249 V CB 1.652 33.264 31.823 -0.351 0.000 0.991 249 V HN 0.970 nan 8.190 nan 0.000 0.427 250 S N 3.907 119.498 115.700 -0.183 0.000 2.589 250 S HA 0.300 4.771 4.470 0.001 0.000 0.265 250 S C 0.512 174.939 174.600 -0.288 0.000 1.342 250 S CA -0.233 57.648 58.200 -0.530 0.000 1.005 250 S CB 0.710 63.606 63.200 -0.508 0.000 0.909 250 S HN 1.004 nan 8.310 nan 0.000 0.555 251 S N 1.560 117.085 115.700 -0.293 0.000 2.580 251 S HA 0.215 4.686 4.470 0.001 0.000 0.266 251 S C 0.226 174.716 174.600 -0.184 0.000 1.354 251 S CA -0.777 57.306 58.200 -0.194 0.000 1.008 251 S CB -0.164 62.931 63.200 -0.175 0.000 0.898 251 S HN 0.759 nan 8.310 nan 0.000 0.555 252 S N 2.379 117.993 115.700 -0.144 0.000 2.546 252 S HA 0.082 4.553 4.470 0.001 0.000 0.290 252 S C -0.039 174.422 174.600 -0.232 0.000 1.262 252 S CA -0.258 57.860 58.200 -0.138 0.000 1.083 252 S CB -0.192 62.948 63.200 -0.100 0.000 0.859 252 S HN 0.519 nan 8.310 nan 0.000 0.495 253 Q N 2.433 122.058 119.800 -0.292 0.000 2.322 253 Q HA 0.275 4.616 4.340 0.001 0.000 0.265 253 Q C -0.278 175.472 176.000 -0.416 0.000 0.985 253 Q CA -0.436 55.026 55.803 -0.569 0.000 0.849 253 Q CB 1.419 29.384 28.738 -1.289 0.000 1.274 253 Q HN 0.701 nan 8.270 nan 0.000 0.449 254 E N 2.587 122.574 120.200 -0.355 0.000 2.220 254 E HA 0.098 4.449 4.350 0.001 0.000 0.272 254 E C -0.792 175.728 176.600 -0.134 0.000 1.099 254 E CA -0.358 55.926 56.400 -0.194 0.000 0.907 254 E CB 0.394 30.004 29.700 -0.150 0.000 1.022 254 E HN 0.321 nan 8.360 nan 0.000 0.428 255 L N 5.947 127.206 121.223 0.061 0.000 2.319 255 L HA 0.231 4.572 4.340 0.001 0.000 0.280 255 L C -1.258 175.685 176.870 0.122 0.000 1.099 255 L CA -0.169 54.809 54.840 0.230 0.000 0.828 255 L CB 1.157 43.423 42.059 0.345 0.000 1.150 255 L HN 0.310 nan 8.230 nan 0.000 0.442 256 V N 7.044 127.043 119.914 0.142 0.000 2.407 256 V HA 0.474 4.595 4.120 0.001 0.000 0.291 256 V C -0.050 176.137 176.094 0.155 0.000 1.018 256 V CA -0.486 61.880 62.300 0.111 0.000 0.842 256 V CB 1.324 33.186 31.823 0.064 0.000 0.996 256 V HN 0.593 nan 8.190 nan 0.000 0.426 257 I N 4.638 125.330 120.570 0.203 0.000 2.406 257 I HA 0.696 4.867 4.170 0.001 0.000 0.290 257 I C 0.184 176.374 176.117 0.122 0.000 0.999 257 I CA 0.020 61.415 61.300 0.159 0.000 1.124 257 I CB 2.082 40.181 38.000 0.166 0.000 1.289 257 I HN 0.786 nan 8.210 nan 0.000 0.441 258 S N 4.319 120.054 115.700 0.059 0.000 2.697 258 S HA 0.977 5.448 4.470 0.001 0.000 0.289 258 S C -0.871 173.697 174.600 -0.053 0.000 1.149 258 S CA -0.872 57.349 58.200 0.034 0.000 0.850 258 S CB 2.433 65.670 63.200 0.062 0.000 1.151 258 S HN 0.793 nan 8.310 nan 0.000 0.491 259 A N -0.177 122.578 122.820 -0.109 0.000 2.549 259 A HA 1.001 5.322 4.320 0.001 0.000 0.297 259 A C -0.695 176.846 177.584 -0.073 0.000 1.061 259 A CA -0.440 51.454 52.037 -0.238 0.000 0.690 259 A CB 1.231 19.852 19.000 -0.631 0.000 1.287 259 A HN 2.140 nan 8.150 nan 0.000 0.402 260 A N 1.466 124.270 122.820 -0.027 0.000 2.612 260 A HA 0.909 5.230 4.320 0.001 0.000 0.293 260 A C -3.266 174.349 177.584 0.052 0.000 1.075 260 A CA -1.424 50.674 52.037 0.102 0.000 0.680 260 A CB 0.961 20.013 19.000 0.087 0.000 1.279 260 A HN 0.514 nan 8.150 nan 0.000 0.411 261 P HA 0.090 nan 4.420 nan 0.000 0.269 261 P C 0.749 178.073 177.300 0.041 0.000 1.215 261 P CA -0.218 62.916 63.100 0.057 0.000 0.780 261 P CB 0.647 32.390 31.700 0.073 0.000 0.898 262 K N 0.693 121.112 120.400 0.032 0.000 2.059 262 K HA -0.112 4.209 4.320 0.001 0.000 0.212 262 K C 0.024 176.641 176.600 0.029 0.000 1.050 262 K CA 1.664 57.967 56.287 0.027 0.000 0.927 262 K CB -0.375 32.139 32.500 0.024 0.000 0.714 262 K HN 0.488 nan 8.250 nan 0.000 0.447 263 T N 0.813 115.387 114.554 0.032 0.000 2.794 263 T HA 0.468 4.819 4.350 0.001 0.000 0.280 263 T C -0.560 174.162 174.700 0.037 0.000 0.987 263 T CA -0.516 61.603 62.100 0.031 0.000 0.993 263 T CB 1.640 70.525 68.868 0.028 0.000 0.939 263 T HN 0.301 nan 8.240 nan 0.000 0.449 264 A N 1.896 124.737 122.820 0.034 0.000 2.547 264 A HA 0.505 4.826 4.320 0.001 0.000 0.233 264 A C 1.674 179.278 177.584 0.033 0.000 1.067 264 A CA 0.506 52.565 52.037 0.035 0.000 0.763 264 A CB -0.874 18.143 19.000 0.028 0.000 1.007 264 A HN 1.772 nan 8.150 nan 0.000 0.506 265 G N 0.468 109.288 108.800 0.035 0.000 2.234 265 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 265 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 265 G C 0.528 175.451 174.900 0.038 0.000 0.987 265 G CA 0.724 45.843 45.100 0.031 0.000 0.625 265 G HN 1.410 nan 8.290 nan 0.000 0.532 266 T N 1.480 116.062 114.554 0.047 0.000 2.916 266 T HA 0.509 4.860 4.350 0.001 0.000 0.303 266 T C 0.628 175.369 174.700 0.067 0.000 1.025 266 T CA 0.550 62.682 62.100 0.053 0.000 1.142 266 T CB 1.660 70.562 68.868 0.057 0.000 0.947 266 T HN 1.423 nan 8.240 nan 0.000 0.544 267 A N 5.007 127.865 122.820 0.064 0.000 2.316 267 A HA 0.536 4.856 4.320 0.001 0.000 0.311 267 A C -2.136 175.495 177.584 0.079 0.000 1.339 267 A CA -1.553 50.530 52.037 0.077 0.000 0.960 267 A CB -0.425 18.612 19.000 0.062 0.000 1.152 267 A HN 0.544 nan 8.150 nan 0.000 0.547 268 P HA 0.147 nan 4.420 nan 0.000 0.267 268 P C 0.154 177.486 177.300 0.053 0.000 1.209 268 P CA 0.276 63.413 63.100 0.061 0.000 0.763 268 P CB 0.552 32.259 31.700 0.012 0.000 0.816 269 T N 3.175 117.805 114.554 0.126 0.000 2.829 269 T HA 0.283 4.634 4.350 0.001 0.000 0.293 269 T C 0.553 175.336 174.700 0.138 0.000 0.970 269 T CA -0.044 62.127 62.100 0.118 0.000 1.168 269 T CB -0.171 68.760 68.868 0.104 0.000 0.911 269 T HN 0.475 nan 8.240 nan 0.000 0.535 270 A N 3.635 126.486 122.820 0.053 0.000 2.565 270 A HA 0.562 4.883 4.320 0.001 0.000 0.237 270 A C 0.960 178.562 177.584 0.029 0.000 1.053 270 A CA 0.386 52.440 52.037 0.029 0.000 0.755 270 A CB -0.366 18.640 19.000 0.010 0.000 0.980 270 A HN 1.333 nan 8.150 nan 0.000 0.506 271 G N 1.683 110.504 108.800 0.034 0.000 2.337 271 G HA2 0.325 4.286 3.960 0.001 0.000 0.310 271 G HA3 0.325 4.286 3.960 0.001 0.000 0.310 271 G C -1.453 173.459 174.900 0.020 0.000 1.534 271 G CA -1.032 44.039 45.100 -0.048 0.000 0.982 271 G HN 0.828 nan 8.290 nan 0.000 0.672 272 N N -0.480 118.174 118.700 -0.077 0.000 2.509 272 N HA 0.743 5.484 4.740 0.001 0.000 0.287 272 N C -1.125 174.306 175.510 -0.133 0.000 1.121 272 N CA -0.082 52.976 53.050 0.014 0.000 0.977 272 N CB 1.027 39.514 38.487 0.000 0.000 1.167 272 N HN 0.461 nan 8.380 nan 0.000 0.476 273 Y N -0.811 119.483 120.300 -0.009 0.000 2.545 273 Y HA 0.595 5.145 4.550 -0.001 0.000 0.348 273 Y C 0.203 176.083 175.900 -0.034 0.000 1.002 273 Y CA -0.702 57.383 58.100 -0.025 0.000 1.039 273 Y CB 2.217 40.654 38.460 -0.038 0.000 1.271 273 Y HN 0.372 nan 8.280 nan 0.000 0.467 274 S N 0.321 116.093 115.700 0.120 0.000 2.556 274 S HA 0.910 5.381 4.470 0.001 0.000 0.271 274 S C -0.783 173.835 174.600 0.029 0.000 1.135 274 S CA -0.091 58.138 58.200 0.048 0.000 0.858 274 S CB 1.643 64.851 63.200 0.013 0.000 1.114 274 S HN 1.143 nan 8.310 nan 0.000 0.468 275 G N 0.836 109.636 108.800 -0.001 0.000 2.576 275 G HA2 0.542 4.503 3.960 0.001 0.000 0.290 275 G HA3 0.542 4.503 3.960 0.001 0.000 0.290 275 G C -2.072 172.812 174.900 -0.026 0.000 1.442 275 G CA -0.394 44.699 45.100 -0.012 0.000 0.792 275 G HN 0.878 nan 8.290 nan 0.000 0.491 276 V N 0.561 120.461 119.914 -0.023 0.000 2.409 276 V HA 0.462 4.583 4.120 0.001 0.000 0.291 276 V C 0.064 176.143 176.094 -0.025 0.000 1.020 276 V CA -0.751 61.533 62.300 -0.027 0.000 0.848 276 V CB 1.447 33.257 31.823 -0.022 0.000 0.990 276 V HN 0.611 nan 8.190 nan 0.000 0.430 277 V N 4.153 124.050 119.914 -0.029 0.000 2.408 277 V HA 0.226 4.347 4.120 0.001 0.000 0.267 277 V C 0.602 176.684 176.094 -0.020 0.000 1.047 277 V CA 0.133 62.422 62.300 -0.019 0.000 0.937 277 V CB 1.320 33.136 31.823 -0.013 0.000 0.999 277 V HN 0.915 nan 8.190 nan 0.000 0.472 278 S N 6.290 121.980 115.700 -0.017 0.000 2.434 278 S HA 0.455 4.926 4.470 0.001 0.000 0.318 278 S C -0.401 174.183 174.600 -0.026 0.000 1.062 278 S CA -0.347 57.840 58.200 -0.022 0.000 1.116 278 S CB 0.573 63.762 63.200 -0.018 0.000 0.977 278 S HN 0.545 nan 8.310 nan 0.000 0.480 279 L N 5.805 127.005 121.223 -0.039 0.000 2.264 279 L HA 0.540 4.881 4.340 0.001 0.000 0.289 279 L C -0.848 175.975 176.870 -0.079 0.000 1.044 279 L CA -0.162 54.641 54.840 -0.063 0.000 0.807 279 L CB 0.954 42.963 42.059 -0.083 0.000 1.192 279 L HN 0.356 nan 8.230 nan 0.000 0.425 280 V N 6.626 126.495 119.914 -0.076 0.000 2.384 280 V HA 0.470 4.591 4.120 0.001 0.000 0.287 280 V C -0.047 175.987 176.094 -0.099 0.000 1.020 280 V CA -0.425 61.833 62.300 -0.070 0.000 0.850 280 V CB 1.424 33.224 31.823 -0.037 0.000 0.987 280 V HN 0.824 nan 8.190 nan 0.000 0.436 281 M N 4.405 123.938 119.600 -0.113 0.000 2.085 281 M HA 0.497 4.977 4.480 0.001 0.000 0.309 281 M C -0.689 175.573 176.300 -0.063 0.000 0.947 281 M CA -0.007 55.212 55.300 -0.135 0.000 0.918 281 M CB 1.517 33.978 32.600 -0.231 0.000 1.504 281 M HN 0.703 nan 8.290 nan 0.000 0.420 282 T N 5.033 119.571 114.554 -0.027 0.000 2.823 282 T HA 0.447 4.798 4.350 0.001 0.000 0.279 282 T C -0.271 174.442 174.700 0.022 0.000 0.998 282 T CA -0.596 61.504 62.100 0.000 0.000 0.994 282 T CB 1.320 70.193 68.868 0.007 0.000 0.960 282 T HN 0.595 nan 8.240 nan 0.000 0.448 283 L N 3.926 125.162 121.223 0.022 0.000 2.433 283 L HA 0.249 4.590 4.340 0.001 0.000 0.284 283 L C 1.772 178.659 176.870 0.029 0.000 1.120 283 L CA 0.081 54.940 54.840 0.032 0.000 0.879 283 L CB -0.382 41.691 42.059 0.023 0.000 1.232 283 L HN 1.078 nan 8.230 nan 0.000 0.454 284 G N 3.426 112.252 108.800 0.042 0.000 3.268 284 G HA2 -0.478 3.482 3.960 0.001 0.000 0.287 284 G HA3 -0.478 3.482 3.960 0.001 0.000 0.287 284 G C 0.787 175.700 174.900 0.022 0.000 1.044 284 G CA 1.210 46.332 45.100 0.036 0.000 0.970 284 G HN 0.758 nan 8.290 nan 0.000 1.131 285 S N -1.031 114.677 115.700 0.013 0.000 2.902 285 S HA 0.437 4.908 4.470 0.001 0.000 0.250 285 S C 0.231 174.831 174.600 -0.001 0.000 1.046 285 S CA 0.543 58.746 58.200 0.005 0.000 1.069 285 S CB 0.995 64.196 63.200 0.002 0.000 0.967 285 S HN 0.340 nan 8.310 nan 0.000 0.530 286 D N 2.139 122.540 120.400 0.002 0.000 2.369 286 D HA 0.162 4.803 4.640 0.001 0.000 0.211 286 D C -0.251 176.051 176.300 0.002 0.000 1.077 286 D CA 0.012 54.011 54.000 -0.001 0.000 0.842 286 D CB -0.139 40.661 40.800 0.000 0.000 0.947 286 D HN 0.416 nan 8.370 nan 0.000 0.509 287 N N 1.049 119.751 118.700 0.004 0.000 2.738 287 N HA -0.179 4.562 4.740 0.001 0.000 0.249 287 N C -0.657 174.856 175.510 0.006 0.000 1.047 287 N CA 0.772 53.824 53.050 0.004 0.000 0.707 287 N CB -0.702 37.786 38.487 0.003 0.000 0.937 287 N HN 0.128 nan 8.380 nan 0.000 0.545 288 K N 0.915 121.319 120.400 0.008 0.000 2.443 288 K HA 0.411 4.731 4.320 0.001 0.000 0.252 288 K C -0.356 176.246 176.600 0.005 0.000 0.933 288 K CA -0.517 55.775 56.287 0.008 0.000 0.792 288 K CB 2.026 34.534 32.500 0.014 0.000 1.185 288 K HN 0.422 nan 8.250 nan 0.000 0.425 289 Q N 0.035 119.835 119.800 -0.001 0.000 2.416 289 Q HA 0.636 4.977 4.340 0.001 0.000 0.281 289 Q C -1.296 174.694 176.000 -0.017 0.000 1.067 289 Q CA -1.079 54.717 55.803 -0.011 0.000 0.809 289 Q CB 2.334 31.064 28.738 -0.014 0.000 1.418 289 Q HN 0.177 nan 8.270 nan 0.000 0.411 290 V N 1.019 120.914 119.914 -0.032 0.000 2.513 290 V HA 0.450 4.571 4.120 0.001 0.000 0.299 290 V C -1.072 174.990 176.094 -0.052 0.000 1.035 290 V CA -0.329 61.948 62.300 -0.038 0.000 0.889 290 V CB 1.698 33.498 31.823 -0.038 0.000 0.988 290 V HN 0.835 nan 8.190 nan 0.000 0.440 291 E N 5.132 125.307 120.200 -0.042 0.000 2.185 291 E HA 0.429 4.780 4.350 0.001 0.000 0.261 291 E C -1.290 175.287 176.600 -0.039 0.000 0.879 291 E CA -0.757 55.618 56.400 -0.042 0.000 0.756 291 E CB 1.649 31.331 29.700 -0.030 0.000 1.152 291 E HN 0.494 nan 8.360 nan 0.000 0.416 292 K N 2.840 123.212 120.400 -0.046 0.000 2.425 292 K HA 0.383 4.704 4.320 0.001 0.000 0.259 292 K C -0.577 176.003 176.600 -0.033 0.000 0.978 292 K CA -0.899 55.366 56.287 -0.037 0.000 0.883 292 K CB 0.905 33.382 32.500 -0.039 0.000 1.110 292 K HN 0.271 nan 8.250 nan 0.000 0.436 293 N N 2.933 121.616 118.700 -0.028 0.000 2.411 293 N HA 0.271 5.012 4.740 0.001 0.000 0.259 293 N C -0.322 175.168 175.510 -0.032 0.000 1.103 293 N CA -0.095 52.938 53.050 -0.028 0.000 0.954 293 N CB 0.618 39.090 38.487 -0.024 0.000 1.085 293 N HN 0.422 nan 8.380 nan 0.000 0.485 294 I N 1.555 122.102 120.570 -0.038 0.000 2.390 294 I HA 0.140 4.311 4.170 0.001 0.000 0.283 294 I C 0.164 176.243 176.117 -0.064 0.000 1.016 294 I CA -0.623 60.642 61.300 -0.058 0.000 1.151 294 I CB 1.190 39.148 38.000 -0.071 0.000 1.293 294 I HN 0.185 nan 8.210 nan 0.000 0.458 295 T N 5.747 120.264 114.554 -0.062 0.000 2.829 295 T HA 0.171 4.521 4.350 0.001 0.000 0.293 295 T C 0.134 174.786 174.700 -0.081 0.000 0.970 295 T CA -0.054 62.011 62.100 -0.057 0.000 1.168 295 T CB 0.432 69.274 68.868 -0.043 0.000 0.911 295 T HN 0.203 nan 8.240 nan 0.000 0.535 296 V N 5.199 125.071 119.914 -0.070 0.000 2.384 296 V HA 0.571 4.692 4.120 0.001 0.000 0.287 296 V C 0.564 176.630 176.094 -0.047 0.000 1.020 296 V CA -0.867 61.382 62.300 -0.084 0.000 0.850 296 V CB 1.619 33.386 31.823 -0.093 0.000 0.987 296 V HN 1.095 nan 8.190 nan 0.000 0.436 297 T N 1.678 116.213 114.554 -0.032 0.000 2.930 297 T HA 0.968 5.319 4.350 0.001 0.000 0.290 297 T C -0.466 174.262 174.700 0.047 0.000 1.052 297 T CA -0.570 61.541 62.100 0.018 0.000 1.017 297 T CB 2.364 71.248 68.868 0.025 0.000 1.137 297 T HN 1.328 nan 8.240 nan 0.000 0.511 298 A N 1.052 123.940 122.820 0.113 0.000 2.599 298 A HA 0.730 5.051 4.320 0.001 0.000 0.294 298 A C -0.786 176.945 177.584 0.246 0.000 1.055 298 A CA -1.023 51.130 52.037 0.194 0.000 0.683 298 A CB 1.088 20.203 19.000 0.192 0.000 1.278 298 A HN 1.353 nan 8.150 nan 0.000 0.412 299 S N 0.361 116.196 115.700 0.225 0.000 2.519 299 S HA 0.606 5.077 4.470 0.001 0.000 0.309 299 S C -0.618 174.016 174.600 0.057 0.000 1.100 299 S CA -0.709 57.593 58.200 0.171 0.000 1.059 299 S CB 1.442 64.709 63.200 0.111 0.000 1.008 299 S HN 1.030 nan 8.310 nan 0.000 0.478 300 V N 4.306 124.195 119.914 -0.041 0.000 2.372 300 V HA 0.234 4.355 4.120 0.001 0.000 0.261 300 V C -0.163 175.832 176.094 -0.165 0.000 1.055 300 V CA -0.524 61.509 62.300 -0.445 0.000 0.930 300 V CB 0.037 31.570 31.823 -0.485 0.000 1.031 300 V HN 0.969 nan 8.190 nan 0.000 0.479 301 D N 6.201 126.568 120.400 -0.056 0.000 2.280 301 D HA 0.499 5.140 4.640 0.001 0.000 0.236 301 D C -2.505 173.861 176.300 0.110 0.000 1.082 301 D CA -1.670 52.361 54.000 0.051 0.000 0.834 301 D CB 2.090 42.939 40.800 0.083 0.000 1.100 301 D HN 0.250 nan 8.370 nan 0.000 0.486 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.144 63.100 0.074 0.000 0.800 302 P CB 0.000 31.732 31.700 0.053 0.000 0.726