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 2r3y_1_C DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNXXXX XQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGXXXXXXXX XXXXXXXXXX IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AXXXXXTMDQ VAEIRPGSVI PVVVXXXXXX DATA SEQUENCE XXLQVTIQEY P 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.288 176.300 -0.020 0.000 1.140 42 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 43 T N -0.401 114.138 114.554 -0.026 0.000 2.912 43 T HA 0.862 5.210 4.350 -0.003 0.000 0.288 43 T C -2.653 172.023 174.700 -0.039 0.000 1.030 43 T CA -1.599 60.483 62.100 -0.030 0.000 1.020 43 T CB 1.197 70.046 68.868 -0.032 0.000 1.056 43 T HN 0.385 nan 8.240 nan 0.000 0.480 44 P HA 0.417 nan 4.420 nan 0.000 0.265 44 P C -0.344 176.909 177.300 -0.080 0.000 1.193 44 P CA -0.356 62.714 63.100 -0.050 0.000 0.765 44 P CB 0.024 31.700 31.700 -0.041 0.000 0.823 45 A N 2.369 125.132 122.820 -0.095 0.000 2.520 45 A HA 0.444 4.762 4.320 -0.003 0.000 0.245 45 A C 0.488 177.932 177.584 -0.232 0.000 1.072 45 A CA 0.478 52.418 52.037 -0.162 0.000 0.761 45 A CB -0.253 18.659 19.000 -0.146 0.000 1.004 45 A HN 0.523 nan 8.150 nan 0.000 0.499 46 S N 1.045 116.532 115.700 -0.355 0.000 2.547 46 S HA 0.572 5.040 4.470 -0.003 0.000 0.270 46 S C -0.978 173.310 174.600 -0.520 0.000 1.150 46 S CA -0.514 57.467 58.200 -0.364 0.000 0.850 46 S CB 0.628 63.737 63.200 -0.152 0.000 1.118 46 S HN 0.559 nan 8.310 nan 0.000 0.461 47 Y N 2.682 122.980 120.300 -0.002 0.000 2.681 47 Y HA 0.389 4.937 4.550 -0.003 0.000 0.267 47 Y C 1.981 177.879 175.900 -0.004 0.000 1.166 47 Y CA -0.490 57.607 58.100 -0.004 0.000 1.209 47 Y CB 0.102 38.559 38.460 -0.005 0.000 1.161 47 Y HN 0.724 nan 8.280 nan 0.000 0.534 48 N N 0.964 119.702 118.700 0.062 0.000 2.272 48 N HA -0.183 4.555 4.740 -0.003 0.000 0.185 48 N C 1.856 177.391 175.510 0.042 0.000 1.014 48 N CA 0.985 54.062 53.050 0.046 0.000 0.870 48 N CB 0.082 38.578 38.487 0.014 0.000 0.975 48 N HN 0.473 nan 8.380 nan 0.000 0.433 49 L N 1.539 122.784 121.223 0.038 0.000 2.012 49 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 49 L C 2.429 179.322 176.870 0.039 0.000 1.073 49 L CA 2.067 56.925 54.840 0.030 0.000 0.748 49 L CB -0.939 41.135 42.059 0.026 0.000 0.891 49 L HN 0.173 nan 8.230 nan 0.000 0.431 50 A N -1.340 121.519 122.820 0.065 0.000 1.972 50 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 50 A C 2.224 179.828 177.584 0.033 0.000 1.169 50 A CA 1.915 53.980 52.037 0.047 0.000 0.635 50 A CB -1.026 18.011 19.000 0.062 0.000 0.810 50 A HN 0.345 nan 8.150 nan 0.000 0.446 51 V N 0.008 119.950 119.914 0.047 0.000 2.307 51 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 51 V C 2.595 178.702 176.094 0.023 0.000 1.045 51 V CA 2.094 64.415 62.300 0.034 0.000 1.024 51 V CB -0.827 31.022 31.823 0.043 0.000 0.651 51 V HN 0.523 nan 8.190 nan 0.000 0.449 52 R N -0.186 120.327 120.500 0.022 0.000 2.105 52 R HA -0.147 4.191 4.340 -0.003 0.000 0.239 52 R C 2.529 178.835 176.300 0.011 0.000 1.135 52 R CA 1.541 57.650 56.100 0.016 0.000 0.967 52 R CB -0.345 29.963 30.300 0.014 0.000 0.861 52 R HN 0.443 nan 8.270 nan 0.000 0.442 53 R N -0.310 120.195 120.500 0.009 0.000 2.090 53 R HA -0.004 4.334 4.340 -0.003 0.000 0.228 53 R C 2.006 178.305 176.300 -0.003 0.000 1.110 53 R CA 1.411 57.512 56.100 0.002 0.000 0.973 53 R CB 0.052 30.351 30.300 -0.001 0.000 0.869 53 R HN 0.192 nan 8.270 nan 0.000 0.440 54 A N -0.271 122.547 122.820 -0.003 0.000 2.055 54 A HA 0.283 4.601 4.320 -0.003 0.000 0.205 54 A C 2.056 179.638 177.584 -0.003 0.000 1.235 54 A CA 0.552 52.584 52.037 -0.009 0.000 0.822 54 A CB -0.091 18.898 19.000 -0.019 0.000 0.903 54 A HN 0.289 nan 8.150 nan 0.000 0.473 55 A N 1.111 123.933 122.820 0.004 0.000 1.917 55 A HA -0.071 4.247 4.320 -0.003 0.000 0.219 55 A C 0.039 177.630 177.584 0.011 0.000 1.182 55 A CA 2.096 54.138 52.037 0.008 0.000 0.633 55 A CB -1.735 17.273 19.000 0.014 0.000 0.819 55 A HN 0.410 nan 8.150 nan 0.000 0.448 56 P HA -0.113 nan 4.420 nan 0.000 0.218 56 P C 1.236 178.545 177.300 0.015 0.000 1.146 56 P CA 1.765 64.875 63.100 0.017 0.000 0.813 56 P CB -0.016 31.694 31.700 0.016 0.000 0.778 57 A N -1.564 121.260 122.820 0.007 0.000 2.275 57 A HA 0.137 4.455 4.320 -0.003 0.000 0.212 57 A C 0.726 178.311 177.584 0.001 0.000 1.201 57 A CA 0.207 52.245 52.037 0.003 0.000 0.843 57 A CB -0.268 18.730 19.000 -0.002 0.000 0.873 57 A HN -0.006 nan 8.150 nan 0.000 0.492 58 V N 1.775 121.690 119.914 0.002 0.000 2.406 58 V HA 0.394 4.512 4.120 -0.003 0.000 0.272 58 V C 0.234 176.329 176.094 0.002 0.000 1.043 58 V CA -0.329 61.969 62.300 -0.004 0.000 0.915 58 V CB 0.990 32.808 31.823 -0.008 0.000 0.988 58 V HN 0.354 nan 8.190 nan 0.000 0.466 59 V N 2.853 122.764 119.914 -0.004 0.000 2.994 59 V HA 0.705 4.823 4.120 -0.003 0.000 0.318 59 V C -0.240 175.839 176.094 -0.026 0.000 1.085 59 V CA -1.080 61.225 62.300 0.008 0.000 0.998 59 V CB 2.169 34.007 31.823 0.025 0.000 1.063 59 V HN 0.709 nan 8.190 nan 0.000 0.447 60 N N 1.481 120.176 118.700 -0.009 0.000 2.434 60 N HA 0.575 5.314 4.740 -0.003 0.000 0.272 60 N C -0.743 174.652 175.510 -0.192 0.000 1.040 60 N CA -0.188 52.786 53.050 -0.127 0.000 0.956 60 N CB 1.610 40.074 38.487 -0.037 0.000 1.108 60 N HN 0.662 nan 8.380 nan 0.000 0.481 61 V N 3.218 122.912 119.914 -0.368 0.000 2.459 61 V HA 0.395 4.513 4.120 -0.003 0.000 0.295 61 V C -1.023 174.773 176.094 -0.496 0.000 1.029 61 V CA -0.652 61.488 62.300 -0.267 0.000 0.874 61 V CB 0.691 32.425 31.823 -0.148 0.000 0.985 61 V HN 0.479 nan 8.190 nan 0.000 0.438 62 Y N 2.534 122.837 120.300 0.006 0.000 2.331 62 Y HA 0.367 4.915 4.550 -0.003 0.000 0.334 62 Y C 0.409 176.317 175.900 0.014 0.000 0.960 62 Y CA -0.700 57.407 58.100 0.012 0.000 1.130 62 Y CB 1.326 39.797 38.460 0.019 0.000 1.164 62 Y HN 0.678 nan 8.280 nan 0.000 0.458 63 N N 3.950 122.725 118.700 0.125 0.000 2.521 63 N HA 0.259 4.997 4.740 -0.003 0.000 0.236 63 N C -0.899 174.669 175.510 0.098 0.000 1.067 63 N CA -0.543 52.558 53.050 0.086 0.000 0.939 63 N CB 0.293 38.811 38.487 0.052 0.000 1.201 63 N HN 0.624 nan 8.380 nan 0.000 0.511 64 R N 2.102 122.657 120.500 0.092 0.000 2.221 64 R HA 0.336 4.674 4.340 -0.003 0.000 0.327 64 R C 0.363 176.692 176.300 0.049 0.000 1.033 64 R CA -0.556 55.586 56.100 0.070 0.000 0.887 64 R CB 1.596 31.931 30.300 0.058 0.000 1.057 64 R HN 0.458 nan 8.270 nan 0.000 0.455 65 G N 2.286 111.112 108.800 0.044 0.000 2.552 65 G HA2 0.490 4.448 3.960 -0.003 0.000 0.324 65 G HA3 0.490 4.448 3.960 -0.003 0.000 0.324 65 G C -0.761 174.155 174.900 0.026 0.000 1.217 65 G CA -0.850 44.271 45.100 0.034 0.000 0.989 65 G HN 0.350 nan 8.290 nan 0.000 0.490 66 L N 1.314 122.550 121.223 0.022 0.000 2.260 66 L HA 0.220 4.558 4.340 -0.003 0.000 0.289 66 L C 1.065 177.944 176.870 0.016 0.000 1.057 66 L CA -0.438 54.412 54.840 0.017 0.000 0.811 66 L CB 0.875 42.942 42.059 0.014 0.000 1.184 66 L HN 0.638 nan 8.230 nan 0.000 0.429 74 L N 2.359 123.586 121.223 0.007 0.000 2.261 74 L HA 0.388 4.726 4.340 -0.003 0.000 0.289 74 L C -0.900 175.976 176.870 0.010 0.000 1.059 74 L CA 0.880 55.726 54.840 0.010 0.000 0.816 74 L CB 0.741 42.805 42.059 0.007 0.000 1.191 74 L HN 0.364 nan 8.230 nan 0.000 0.431 75 E N 3.465 123.677 120.200 0.019 0.000 2.312 75 E HA 0.460 4.808 4.350 -0.003 0.000 0.267 75 E C -0.768 175.858 176.600 0.042 0.000 0.894 75 E CA -0.894 55.520 56.400 0.024 0.000 0.773 75 E CB 2.261 31.975 29.700 0.024 0.000 1.241 75 E HN 0.387 nan 8.360 nan 0.000 0.432 76 I N 3.050 123.653 120.570 0.054 0.000 2.581 76 I HA 0.005 4.173 4.170 -0.003 0.000 0.285 76 I C 1.297 177.467 176.117 0.088 0.000 1.129 76 I CA 0.518 61.875 61.300 0.094 0.000 1.397 76 I CB 0.256 38.334 38.000 0.129 0.000 1.399 76 I HN 0.421 nan 8.210 nan 0.000 0.537 77 R N 3.285 123.838 120.500 0.088 0.000 2.075 77 R HA 0.125 4.463 4.340 -0.003 0.000 0.220 77 R C 0.177 176.532 176.300 0.092 0.000 1.118 77 R CA 0.875 57.019 56.100 0.074 0.000 0.986 77 R CB 0.068 30.406 30.300 0.062 0.000 0.884 77 R HN 0.633 nan 8.270 nan 0.000 0.439 78 T N 0.098 114.717 114.554 0.108 0.000 2.754 78 T HA 0.609 4.957 4.350 -0.003 0.000 0.296 78 T C -1.361 173.395 174.700 0.094 0.000 1.205 78 T CA -0.940 61.240 62.100 0.132 0.000 1.009 78 T CB 1.823 70.766 68.868 0.125 0.000 1.368 78 T HN 0.048 nan 8.240 nan 0.000 0.509 79 L N -2.384 118.855 121.223 0.026 0.000 2.600 79 L HA 1.065 5.403 4.340 -0.003 0.000 0.257 79 L C -0.108 176.596 176.870 -0.276 0.000 1.048 79 L CA -0.602 54.143 54.840 -0.158 0.000 0.869 79 L CB 1.279 43.241 42.059 -0.163 0.000 1.482 79 L HN 1.118 nan 8.230 nan 0.000 0.408 80 G N -0.895 107.692 108.800 -0.355 0.000 2.529 80 G HA2 0.690 4.648 3.960 -0.003 0.000 0.238 80 G HA3 0.690 4.648 3.960 -0.003 0.000 0.238 80 G C -1.576 173.157 174.900 -0.278 0.000 1.207 80 G CA -0.002 44.914 45.100 -0.307 0.000 0.928 80 G HN 0.805 nan 8.290 nan 0.000 0.495 81 S N -1.845 113.737 115.700 -0.197 0.000 2.661 81 S HA 0.913 5.381 4.470 -0.003 0.000 0.285 81 S C -0.253 174.285 174.600 -0.102 0.000 1.138 81 S CA -0.031 58.083 58.200 -0.144 0.000 0.855 81 S CB 1.909 65.043 63.200 -0.110 0.000 1.136 81 S HN 1.691 nan 8.310 nan 0.000 0.484 82 G N -0.139 108.620 108.800 -0.068 0.000 2.692 82 G HA2 0.613 4.571 3.960 -0.003 0.000 0.291 82 G HA3 0.613 4.571 3.960 -0.003 0.000 0.291 82 G C -1.981 172.905 174.900 -0.023 0.000 1.423 82 G CA -0.510 44.564 45.100 -0.043 0.000 0.843 82 G HN 0.628 nan 8.290 nan 0.000 0.486 83 V N 1.339 121.247 119.914 -0.010 0.000 2.409 83 V HA 0.367 4.486 4.120 -0.003 0.000 0.291 83 V C 0.178 176.275 176.094 0.005 0.000 1.020 83 V CA -0.602 61.697 62.300 -0.001 0.000 0.848 83 V CB 1.498 33.325 31.823 0.007 0.000 0.990 83 V HN 0.648 nan 8.190 nan 0.000 0.430 84 I N 6.119 126.688 120.570 -0.002 0.000 2.483 84 I HA 0.043 4.211 4.170 -0.003 0.000 0.291 84 I C 1.310 177.435 176.117 0.014 0.000 1.112 84 I CA -0.004 61.294 61.300 -0.004 0.000 1.350 84 I CB 0.908 38.895 38.000 -0.023 0.000 1.419 84 I HN 0.646 nan 8.210 nan 0.000 0.523 85 M N 3.995 123.619 119.600 0.039 0.000 2.236 85 M HA 0.026 4.504 4.480 -0.003 0.000 0.266 85 M C 0.352 176.681 176.300 0.049 0.000 1.070 85 M CA 1.166 56.495 55.300 0.049 0.000 1.137 85 M CB -1.132 31.508 32.600 0.066 0.000 1.378 85 M HN 0.640 nan 8.290 nan 0.000 0.426 86 D N -2.448 117.989 120.400 0.061 0.000 2.643 86 D HA 0.143 4.781 4.640 -0.003 0.000 0.283 86 D C 0.246 176.560 176.300 0.024 0.000 1.242 86 D CA -0.554 53.478 54.000 0.052 0.000 0.863 86 D CB 0.574 41.424 40.800 0.083 0.000 1.382 86 D HN -0.231 nan 8.370 nan 0.000 0.444 87 Q N -0.434 119.375 119.800 0.015 0.000 2.439 87 Q HA -0.017 4.321 4.340 -0.003 0.000 0.211 87 Q C 1.452 177.433 176.000 -0.031 0.000 0.978 87 Q CA 0.887 56.684 55.803 -0.011 0.000 0.897 87 Q CB -0.095 28.642 28.738 -0.002 0.000 0.956 87 Q HN 0.485 nan 8.270 nan 0.000 0.483 88 R N -1.099 119.399 120.500 -0.004 0.000 2.235 88 R HA -0.014 4.324 4.340 -0.003 0.000 0.213 88 R C 1.259 177.417 176.300 -0.238 0.000 1.059 88 R CA 0.783 56.850 56.100 -0.056 0.000 0.997 88 R CB 0.235 30.594 30.300 0.098 0.000 0.884 88 R HN 0.347 nan 8.270 nan 0.000 0.462 89 G N -0.699 107.972 108.800 -0.215 0.000 2.168 89 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.197 89 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.197 89 G C -0.260 174.441 174.900 -0.331 0.000 0.997 89 G CA -0.625 44.292 45.100 -0.305 0.000 0.658 89 G HN 0.233 nan 8.290 nan 0.000 0.513 90 Y N 0.185 120.449 120.300 -0.060 0.000 2.411 90 Y HA 0.601 5.149 4.550 -0.003 0.000 0.333 90 Y C 1.188 177.060 175.900 -0.046 0.000 1.186 90 Y CA 0.030 58.102 58.100 -0.047 0.000 1.381 90 Y CB 0.692 39.133 38.460 -0.031 0.000 1.273 90 Y HN 0.119 nan 8.280 nan 0.000 0.546 91 I N 4.636 125.274 120.570 0.113 0.000 2.569 91 I HA 0.326 4.494 4.170 -0.003 0.000 0.290 91 I C -0.728 175.418 176.117 0.048 0.000 1.088 91 I CA -0.600 60.728 61.300 0.047 0.000 1.047 91 I CB 1.754 39.753 38.000 -0.002 0.000 1.237 91 I HN 0.438 nan 8.210 nan 0.000 0.421 92 I N 4.260 124.849 120.570 0.032 0.000 2.577 92 I HA 0.536 4.704 4.170 -0.003 0.000 0.300 92 I C 0.321 176.437 176.117 -0.003 0.000 0.990 92 I CA -0.007 61.304 61.300 0.018 0.000 1.283 92 I CB 1.973 39.986 38.000 0.021 0.000 1.411 92 I HN 0.590 nan 8.210 nan 0.000 0.515 93 T N 3.171 117.715 114.554 -0.017 0.000 2.658 93 T HA 0.253 4.601 4.350 -0.003 0.000 0.305 93 T C -1.294 173.367 174.700 -0.064 0.000 1.551 93 T CA -0.743 61.328 62.100 -0.048 0.000 0.985 93 T CB 1.084 69.911 68.868 -0.068 0.000 1.731 93 T HN 0.659 nan 8.240 nan 0.000 0.486 94 N N 1.174 119.793 118.700 -0.135 0.000 2.524 94 N HA 0.314 5.052 4.740 -0.003 0.000 0.283 94 N C 1.049 176.442 175.510 -0.196 0.000 1.142 94 N CA -0.582 52.356 53.050 -0.186 0.000 0.984 94 N CB 1.388 39.619 38.487 -0.427 0.000 1.155 94 N HN 0.546 nan 8.380 nan 0.000 0.467 95 K N 1.703 122.051 120.400 -0.087 0.000 2.002 95 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 95 K C 1.945 178.519 176.600 -0.042 0.000 1.048 95 K CA 1.267 57.533 56.287 -0.034 0.000 0.930 95 K CB -0.166 32.351 32.500 0.029 0.000 0.714 95 K HN 0.720 nan 8.250 nan 0.000 0.438 96 H N -0.427 118.654 119.070 0.019 0.000 2.492 96 H HA -0.084 4.470 4.556 -0.003 0.000 0.296 96 H C 1.623 176.959 175.328 0.014 0.000 1.095 96 H CA 1.283 57.341 56.048 0.017 0.000 1.281 96 H CB -0.342 29.431 29.762 0.019 0.000 1.374 96 H HN 0.085 nan 8.280 nan 0.000 0.545 97 V N 2.062 121.747 119.914 -0.382 0.000 2.871 97 V HA -0.123 3.995 4.120 -0.003 0.000 0.256 97 V C 2.497 178.542 176.094 -0.082 0.000 1.082 97 V CA 1.537 63.700 62.300 -0.229 0.000 1.105 97 V CB -0.328 31.306 31.823 -0.316 0.000 0.713 97 V HN 0.670 nan 8.190 nan 0.000 0.473 98 I N -3.960 116.574 120.570 -0.060 0.000 4.240 98 I HA 0.366 4.535 4.170 -0.003 0.000 0.331 98 I C 0.622 176.746 176.117 0.012 0.000 1.381 98 I CA -0.362 60.929 61.300 -0.015 0.000 1.136 98 I CB -0.106 37.883 38.000 -0.018 0.000 1.137 98 I HN 0.054 nan 8.210 nan 0.000 0.411 99 N N 3.065 121.778 118.700 0.022 0.000 2.294 99 N HA -0.112 4.626 4.740 -0.003 0.000 0.248 99 N C 0.176 175.707 175.510 0.035 0.000 1.242 99 N CA 1.272 54.344 53.050 0.036 0.000 0.848 99 N CB 0.020 38.541 38.487 0.056 0.000 1.084 99 N HN 0.244 nan 8.380 nan 0.000 0.457 100 D N -1.207 119.212 120.400 0.031 0.000 2.792 100 D HA -0.243 4.395 4.640 -0.003 0.000 0.231 100 D C -0.581 175.737 176.300 0.030 0.000 1.160 100 D CA 0.982 54.999 54.000 0.029 0.000 0.697 100 D CB -1.155 39.662 40.800 0.029 0.000 1.070 100 D HN 0.556 nan 8.370 nan 0.000 0.426 101 A N 0.095 122.933 122.820 0.030 0.000 2.322 101 A HA 0.295 4.613 4.320 -0.003 0.000 0.269 101 A C 1.102 178.704 177.584 0.031 0.000 1.094 101 A CA -0.265 51.793 52.037 0.034 0.000 0.807 101 A CB 0.810 19.831 19.000 0.036 0.000 1.047 101 A HN -0.041 nan 8.150 nan 0.000 0.487 102 D N -0.650 119.769 120.400 0.032 0.000 2.355 102 D HA 0.072 4.710 4.640 -0.003 0.000 0.206 102 D C 0.291 176.609 176.300 0.029 0.000 1.010 102 D CA 0.893 54.909 54.000 0.027 0.000 0.875 102 D CB 0.541 41.356 40.800 0.024 0.000 0.966 102 D HN 0.652 nan 8.370 nan 0.000 0.512 103 Q N 0.740 120.561 119.800 0.036 0.000 2.281 103 Q HA 0.342 4.680 4.340 -0.003 0.000 0.263 103 Q C -1.826 174.207 176.000 0.055 0.000 0.989 103 Q CA -0.372 55.456 55.803 0.041 0.000 0.852 103 Q CB 1.776 30.535 28.738 0.035 0.000 1.337 103 Q HN -0.044 nan 8.270 nan 0.000 0.418 104 I N 4.662 125.267 120.570 0.058 0.000 2.330 104 I HA 0.349 4.517 4.170 -0.003 0.000 0.289 104 I C -0.639 175.536 176.117 0.096 0.000 1.001 104 I CA -0.762 60.581 61.300 0.073 0.000 1.193 104 I CB 1.161 39.191 38.000 0.051 0.000 1.345 104 I HN 0.517 nan 8.210 nan 0.000 0.461 105 I N 7.158 127.815 120.570 0.145 0.000 2.412 105 I HA 0.381 4.549 4.170 -0.003 0.000 0.296 105 I C -0.149 176.109 176.117 0.235 0.000 0.987 105 I CA -0.550 60.855 61.300 0.174 0.000 1.180 105 I CB 1.888 39.974 38.000 0.143 0.000 1.340 105 I HN 0.146 nan 8.210 nan 0.000 0.455 106 V N 5.130 125.172 119.914 0.213 0.000 2.555 106 V HA 0.873 4.991 4.120 -0.003 0.000 0.302 106 V C -0.207 176.039 176.094 0.254 0.000 1.038 106 V CA -0.638 61.783 62.300 0.202 0.000 0.887 106 V CB 1.603 33.509 31.823 0.139 0.000 0.991 106 V HN 0.839 nan 8.190 nan 0.000 0.434 107 A N 5.667 128.629 122.820 0.237 0.000 2.371 107 A HA 0.890 5.208 4.320 -0.003 0.000 0.311 107 A C -0.991 176.693 177.584 0.167 0.000 1.068 107 A CA -0.572 51.594 52.037 0.214 0.000 0.744 107 A CB 1.132 20.272 19.000 0.234 0.000 1.239 107 A HN 0.747 nan 8.150 nan 0.000 0.435 108 L N 1.614 122.936 121.223 0.164 0.000 2.352 108 L HA 0.346 4.684 4.340 -0.003 0.000 0.269 108 L C 0.865 177.789 176.870 0.091 0.000 1.034 108 L CA -1.004 53.910 54.840 0.124 0.000 0.806 108 L CB 1.161 43.310 42.059 0.150 0.000 1.244 108 L HN 0.749 nan 8.230 nan 0.000 0.447 109 Q N 1.170 121.010 119.800 0.068 0.000 2.364 109 Q HA -0.153 4.185 4.340 -0.003 0.000 0.209 109 Q C 1.057 177.086 176.000 0.048 0.000 0.977 109 Q CA 1.210 57.045 55.803 0.053 0.000 0.885 109 Q CB -0.358 28.405 28.738 0.041 0.000 0.941 109 Q HN 0.790 nan 8.270 nan 0.000 0.464 110 D N -1.626 118.807 120.400 0.055 0.000 2.349 110 D HA 0.109 4.747 4.640 -0.003 0.000 0.224 110 D C 1.200 177.522 176.300 0.038 0.000 1.029 110 D CA 0.883 54.910 54.000 0.045 0.000 0.879 110 D CB 0.210 41.040 40.800 0.051 0.000 0.906 110 D HN 0.210 nan 8.370 nan 0.000 0.528 111 G N -0.243 108.582 108.800 0.041 0.000 2.352 111 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.204 111 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.204 111 G C 0.348 175.244 174.900 -0.007 0.000 1.004 111 G CA -0.362 44.748 45.100 0.016 0.000 0.648 111 G HN 0.350 nan 8.290 nan 0.000 0.491 112 R N 0.356 120.862 120.500 0.010 0.000 2.590 112 R HA 0.496 4.834 4.340 -0.003 0.000 0.274 112 R C -0.238 176.002 176.300 -0.100 0.000 1.061 112 R CA 0.324 56.368 56.100 -0.093 0.000 1.081 112 R CB 1.220 31.537 30.300 0.029 0.000 0.984 112 R HN 0.145 nan 8.270 nan 0.000 0.448 113 V N 3.733 123.425 119.914 -0.370 0.000 2.823 113 V HA 0.584 4.702 4.120 -0.003 0.000 0.312 113 V C -0.840 174.960 176.094 -0.490 0.000 1.072 113 V CA -0.698 61.482 62.300 -0.199 0.000 0.937 113 V CB 1.715 33.462 31.823 -0.128 0.000 1.013 113 V HN 0.536 nan 8.190 nan 0.000 0.430 114 F N 0.441 120.399 119.950 0.014 0.000 2.631 114 F HA 0.489 5.015 4.527 -0.003 0.000 0.308 114 F C -0.037 175.769 175.800 0.011 0.000 1.097 114 F CA -0.760 57.244 58.000 0.006 0.000 0.952 114 F CB 1.861 40.860 39.000 -0.001 0.000 1.307 114 F HN 0.455 nan 8.300 nan 0.000 0.450 115 E N 1.300 121.623 120.200 0.204 0.000 2.289 115 E HA 0.667 5.015 4.350 -0.003 0.000 0.278 115 E C -1.079 175.591 176.600 0.117 0.000 1.032 115 E CA -0.432 56.039 56.400 0.119 0.000 0.854 115 E CB 1.100 30.847 29.700 0.077 0.000 1.046 115 E HN 0.698 nan 8.360 nan 0.000 0.409 116 A N 4.178 127.047 122.820 0.082 0.000 2.337 116 A HA 0.492 4.810 4.320 -0.003 0.000 0.329 116 A C -1.279 176.322 177.584 0.028 0.000 1.146 116 A CA -0.756 51.308 52.037 0.046 0.000 0.800 116 A CB 0.990 20.016 19.000 0.043 0.000 1.220 116 A HN 0.591 nan 8.150 nan 0.000 0.472 117 L N 2.358 123.586 121.223 0.008 0.000 2.289 117 L HA 0.572 4.910 4.340 -0.003 0.000 0.285 117 L C -0.549 176.334 176.870 0.023 0.000 1.049 117 L CA -0.554 54.294 54.840 0.013 0.000 0.804 117 L CB 1.247 43.307 42.059 0.001 0.000 1.195 117 L HN 0.627 nan 8.230 nan 0.000 0.428 118 L N 6.452 127.692 121.223 0.028 0.000 2.363 118 L HA 0.230 4.568 4.340 -0.003 0.000 0.286 118 L C 0.806 177.702 176.870 0.042 0.000 1.106 118 L CA 0.439 55.299 54.840 0.033 0.000 0.859 118 L CB 0.959 43.034 42.059 0.027 0.000 1.223 118 L HN 0.660 nan 8.230 nan 0.000 0.446 119 V N 3.735 123.687 119.914 0.063 0.000 3.235 119 V HA 0.616 4.734 4.120 -0.003 0.000 0.259 119 V C 0.763 176.886 176.094 0.048 0.000 1.133 119 V CA 1.062 63.408 62.300 0.077 0.000 1.128 119 V CB -0.613 31.303 31.823 0.155 0.000 0.757 119 V HN 0.944 nan 8.190 nan 0.000 0.469 120 G N -0.566 108.256 108.800 0.036 0.000 2.325 120 G HA2 0.512 4.470 3.960 -0.003 0.000 0.297 120 G HA3 0.512 4.470 3.960 -0.003 0.000 0.297 120 G C -0.920 173.988 174.900 0.013 0.000 1.448 120 G CA 0.041 45.152 45.100 0.019 0.000 0.838 120 G HN 1.450 nan 8.290 nan 0.000 0.579 121 S N -0.853 114.852 115.700 0.009 0.000 2.567 121 S HA 0.734 5.202 4.470 -0.003 0.000 0.270 121 S C -2.199 172.405 174.600 0.006 0.000 1.152 121 S CA -0.499 57.705 58.200 0.007 0.000 0.835 121 S CB 2.410 65.617 63.200 0.011 0.000 1.115 121 S HN 1.091 nan 8.310 nan 0.000 0.459 122 D N 0.098 120.501 120.400 0.004 0.000 2.788 122 D HA 0.615 5.253 4.640 -0.003 0.000 0.247 122 D C 0.515 176.822 176.300 0.012 0.000 1.236 122 D CA -0.459 53.542 54.000 0.001 0.000 0.898 122 D CB 2.207 42.995 40.800 -0.020 0.000 1.401 122 D HN 0.339 nan 8.370 nan 0.000 0.549 123 S N 2.338 118.051 115.700 0.022 0.000 2.406 123 S HA -0.022 4.446 4.470 -0.003 0.000 0.228 123 S C 1.860 176.475 174.600 0.026 0.000 1.020 123 S CA 0.363 58.584 58.200 0.035 0.000 0.965 123 S CB -0.077 63.150 63.200 0.043 0.000 0.798 123 S HN 0.551 nan 8.310 nan 0.000 0.488 124 L N 1.234 122.454 121.223 -0.004 0.000 1.994 124 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 124 L C 2.703 179.552 176.870 -0.034 0.000 1.071 124 L CA 1.733 56.553 54.840 -0.034 0.000 0.745 124 L CB -1.132 40.866 42.059 -0.102 0.000 0.892 124 L HN 0.452 nan 8.230 nan 0.000 0.431 125 T N -4.817 109.708 114.554 -0.049 0.000 3.107 125 T HA -0.010 4.338 4.350 -0.003 0.000 0.249 125 T C 0.734 175.444 174.700 0.017 0.000 1.096 125 T CA 0.318 62.380 62.100 -0.063 0.000 1.012 125 T CB -0.149 68.661 68.868 -0.096 0.000 0.977 125 T HN 0.331 nan 8.240 nan 0.000 0.527 126 D N 0.237 120.667 120.400 0.050 0.000 2.701 126 D HA -0.155 4.483 4.640 -0.003 0.000 0.235 126 D C -0.541 175.798 176.300 0.065 0.000 1.155 126 D CA 0.421 54.479 54.000 0.096 0.000 0.649 126 D CB -1.762 39.153 40.800 0.190 0.000 1.050 126 D HN 0.605 nan 8.370 nan 0.000 0.425 127 L N -0.610 120.627 121.223 0.023 0.000 2.334 127 L HA 0.878 5.216 4.340 -0.003 0.000 0.270 127 L C 0.355 177.222 176.870 -0.005 0.000 1.018 127 L CA -0.447 54.395 54.840 0.004 0.000 0.811 127 L CB 1.807 43.860 42.059 -0.009 0.000 1.271 127 L HN 0.209 nan 8.230 nan 0.000 0.443 128 A N 1.542 124.356 122.820 -0.011 0.000 2.566 128 A HA 0.701 5.019 4.320 -0.003 0.000 0.297 128 A C -1.536 176.050 177.584 0.004 0.000 1.059 128 A CA -0.417 51.616 52.037 -0.006 0.000 0.691 128 A CB 1.726 20.717 19.000 -0.016 0.000 1.282 128 A HN 0.296 nan 8.150 nan 0.000 0.401 129 V N 2.866 122.791 119.914 0.019 0.000 2.513 129 V HA 0.645 4.763 4.120 -0.003 0.000 0.299 129 V C -0.114 176.024 176.094 0.072 0.000 1.035 129 V CA -0.335 61.995 62.300 0.051 0.000 0.889 129 V CB 1.312 33.167 31.823 0.053 0.000 0.988 129 V HN 0.798 nan 8.190 nan 0.000 0.440 130 L N 3.240 124.512 121.223 0.081 0.000 2.256 130 L HA 0.770 5.108 4.340 -0.003 0.000 0.261 130 L C -0.581 176.314 176.870 0.041 0.000 1.022 130 L CA -0.974 53.897 54.840 0.051 0.000 0.828 130 L CB 2.275 44.343 42.059 0.016 0.000 1.374 130 L HN 0.557 nan 8.230 nan 0.000 0.436 131 K N 1.580 121.954 120.400 -0.044 0.000 2.525 131 K HA 0.623 4.941 4.320 -0.003 0.000 0.254 131 K C -1.679 174.811 176.600 -0.183 0.000 0.934 131 K CA -0.510 55.658 56.287 -0.198 0.000 0.802 131 K CB 2.239 34.563 32.500 -0.293 0.000 1.295 131 K HN 0.604 nan 8.250 nan 0.000 0.433 132 I N 0.958 121.369 120.570 -0.265 0.000 2.465 132 I HA 0.463 4.631 4.170 -0.003 0.000 0.291 132 I C -0.610 175.318 176.117 -0.315 0.000 1.014 132 I CA -0.946 60.183 61.300 -0.286 0.000 1.093 132 I CB 1.875 39.580 38.000 -0.491 0.000 1.267 132 I HN 0.386 nan 8.210 nan 0.000 0.431 133 N N 5.863 124.457 118.700 -0.176 0.000 2.895 133 N HA 0.324 5.062 4.740 -0.003 0.000 0.277 133 N C -0.435 175.023 175.510 -0.087 0.000 1.185 133 N CA -0.026 52.957 53.050 -0.112 0.000 1.106 133 N CB 1.078 39.552 38.487 -0.022 0.000 1.422 133 N HN 0.790 nan 8.380 nan 0.000 0.521 134 A N 1.197 123.884 122.820 -0.223 0.000 2.267 134 A HA 0.481 4.799 4.320 -0.003 0.000 0.315 134 A C 0.768 178.322 177.584 -0.050 0.000 1.297 134 A CA -0.665 51.284 52.037 -0.147 0.000 0.865 134 A CB 0.519 19.216 19.000 -0.505 0.000 1.165 134 A HN 0.378 nan 8.150 nan 0.000 0.513 135 T N -0.645 113.929 114.554 0.033 0.000 2.852 135 T HA 0.655 5.003 4.350 -0.003 0.000 0.281 135 T C 1.272 175.997 174.700 0.043 0.000 0.993 135 T CA 0.262 62.376 62.100 0.023 0.000 0.933 135 T CB 1.110 69.996 68.868 0.030 0.000 1.187 135 T HN 2.235 nan 8.240 nan 0.000 0.559 136 G N -0.860 107.959 108.800 0.031 0.000 2.234 136 G HA2 0.277 4.235 3.960 -0.003 0.000 0.260 136 G HA3 0.277 4.235 3.960 -0.003 0.000 0.260 136 G C 0.854 175.771 174.900 0.028 0.000 0.987 136 G CA 0.351 45.473 45.100 0.036 0.000 0.625 136 G HN 2.572 nan 8.290 nan 0.000 0.532 137 G N -1.256 107.553 108.800 0.015 0.000 2.907 137 G HA2 0.265 4.223 3.960 -0.003 0.000 0.686 137 G HA3 0.265 4.223 3.960 -0.003 0.000 0.686 137 G C -0.632 174.268 174.900 -0.000 0.000 1.115 137 G CA -0.173 44.930 45.100 0.004 0.000 0.760 137 G HN 1.217 nan 8.290 nan 0.000 0.620 138 L N 3.720 124.930 121.223 -0.021 0.000 2.346 138 L HA 0.611 4.949 4.340 -0.003 0.000 0.276 138 L C -1.584 175.277 176.870 -0.015 0.000 1.006 138 L CA -2.145 52.675 54.840 -0.032 0.000 0.817 138 L CB 2.548 44.557 42.059 -0.083 0.000 1.272 138 L HN 0.510 nan 8.230 nan 0.000 0.421 139 P HA 0.126 nan 4.420 nan 0.000 0.271 139 P C -0.686 176.610 177.300 -0.006 0.000 1.216 139 P CA -0.103 62.998 63.100 0.001 0.000 0.776 139 P CB 1.407 33.113 31.700 0.010 0.000 0.881 140 T N 2.288 116.840 114.554 -0.004 0.000 2.924 140 T HA 0.450 4.798 4.350 -0.003 0.000 0.291 140 T C -0.176 174.522 174.700 -0.004 0.000 1.045 140 T CA -0.526 61.572 62.100 -0.003 0.000 1.015 140 T CB 0.896 69.764 68.868 -0.000 0.000 1.103 140 T HN 0.266 nan 8.240 nan 0.000 0.496 141 I N 4.237 124.804 120.570 -0.004 0.000 2.371 141 I HA 0.372 4.540 4.170 -0.003 0.000 0.290 141 I C -2.263 173.840 176.117 -0.023 0.000 1.028 141 I CA -2.108 59.184 61.300 -0.013 0.000 1.345 141 I CB 1.180 39.173 38.000 -0.012 0.000 1.407 141 I HN 0.394 nan 8.210 nan 0.000 0.501 142 P HA 0.252 nan 4.420 nan 0.000 0.267 142 P C -1.001 176.251 177.300 -0.080 0.000 1.205 142 P CA 0.164 63.236 63.100 -0.046 0.000 0.765 142 P CB 0.421 32.092 31.700 -0.048 0.000 0.828 143 I N 2.768 123.297 120.570 -0.069 0.000 2.569 143 I HA 0.454 4.622 4.170 -0.003 0.000 0.290 143 I C -1.238 174.834 176.117 -0.075 0.000 1.088 143 I CA -0.776 60.462 61.300 -0.105 0.000 1.047 143 I CB 1.823 39.811 38.000 -0.020 0.000 1.237 143 I HN 0.123 nan 8.210 nan 0.000 0.421 144 N N 5.879 124.498 118.700 -0.135 0.000 2.569 144 N HA 0.394 5.132 4.740 -0.003 0.000 0.254 144 N C 0.327 175.871 175.510 0.056 0.000 1.004 144 N CA -0.069 52.952 53.050 -0.049 0.000 0.904 144 N CB 1.973 40.412 38.487 -0.079 0.000 1.165 144 N HN 0.799 nan 8.380 nan 0.000 0.513 145 A N 3.575 126.484 122.820 0.148 0.000 2.070 145 A HA -0.067 4.251 4.320 -0.003 0.000 0.220 145 A C 1.884 179.581 177.584 0.188 0.000 1.159 145 A CA 1.104 53.290 52.037 0.248 0.000 0.656 145 A CB -0.002 19.080 19.000 0.137 0.000 0.800 145 A HN 0.698 nan 8.150 nan 0.000 0.453 146 R N -1.238 119.329 120.500 0.112 0.000 2.276 146 R HA 0.119 4.457 4.340 -0.003 0.000 0.196 146 R C 0.927 177.272 176.300 0.074 0.000 0.961 146 R CA -0.001 56.145 56.100 0.076 0.000 1.024 146 R CB 0.012 30.339 30.300 0.044 0.000 0.940 146 R HN 0.376 nan 8.270 nan 0.000 0.480 147 R N 1.018 121.566 120.500 0.080 0.000 2.401 147 R HA 0.097 4.435 4.340 -0.003 0.000 0.299 147 R C -0.930 175.402 176.300 0.054 0.000 1.064 147 R CA 0.052 56.168 56.100 0.027 0.000 1.000 147 R CB 0.698 30.967 30.300 -0.051 0.000 0.973 147 R HN -0.141 nan 8.270 nan 0.000 0.438 148 V N 8.483 128.359 119.914 -0.062 0.000 2.364 148 V HA 0.298 4.416 4.120 -0.003 0.000 0.272 148 V C -1.983 173.876 176.094 -0.391 0.000 1.036 148 V CA -1.975 60.238 62.300 -0.144 0.000 0.880 148 V CB 1.268 33.007 31.823 -0.141 0.000 0.991 148 V HN 0.840 nan 8.190 nan 0.000 0.460 149 P HA 0.237 nan 4.420 nan 0.000 0.271 149 P C -0.614 176.534 177.300 -0.253 0.000 1.216 149 P CA 0.172 63.170 63.100 -0.170 0.000 0.776 149 P CB 0.347 32.056 31.700 0.016 0.000 0.881 150 H N 1.320 120.413 119.070 0.038 0.000 2.679 150 H HA 0.384 4.938 4.556 -0.003 0.000 0.367 150 H C 0.396 175.737 175.328 0.021 0.000 1.162 150 H CA -0.841 55.224 56.048 0.028 0.000 1.181 150 H CB 1.113 30.888 29.762 0.021 0.000 1.693 150 H HN 0.286 nan 8.280 nan 0.000 0.538 151 I N 1.143 121.809 120.570 0.161 0.000 2.598 151 I HA 0.055 4.223 4.170 -0.003 0.000 0.284 151 I C 1.304 177.461 176.117 0.068 0.000 1.140 151 I CA 1.280 62.631 61.300 0.084 0.000 1.420 151 I CB 0.443 38.479 38.000 0.061 0.000 1.387 151 I HN 1.012 nan 8.210 nan 0.000 0.553 152 G N 4.125 112.950 108.800 0.041 0.000 2.213 152 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.226 152 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.226 152 G C 0.026 174.943 174.900 0.029 0.000 0.992 152 G CA -0.536 44.581 45.100 0.027 0.000 0.632 152 G HN 0.577 nan 8.290 nan 0.000 0.511 153 D N 1.016 121.444 120.400 0.046 0.000 2.455 153 D HA 0.369 5.007 4.640 -0.003 0.000 0.241 153 D C 0.991 177.282 176.300 -0.015 0.000 1.138 153 D CA 0.080 54.099 54.000 0.032 0.000 0.877 153 D CB 1.560 42.382 40.800 0.036 0.000 1.187 153 D HN 0.179 nan 8.370 nan 0.000 0.451 154 V N 2.911 122.804 119.914 -0.035 0.000 2.655 154 V HA 0.195 4.314 4.120 -0.003 0.000 0.300 154 V C 0.572 176.573 176.094 -0.156 0.000 1.044 154 V CA -0.030 62.201 62.300 -0.115 0.000 1.095 154 V CB 1.037 32.767 31.823 -0.156 0.000 0.952 154 V HN 0.378 nan 8.190 nan 0.000 0.485 155 V N 3.886 123.692 119.914 -0.181 0.000 3.007 155 V HA 0.708 4.826 4.120 -0.003 0.000 0.311 155 V C -0.918 175.067 176.094 -0.182 0.000 1.120 155 V CA -0.982 61.225 62.300 -0.155 0.000 0.980 155 V CB 2.147 33.917 31.823 -0.088 0.000 1.033 155 V HN 0.585 nan 8.190 nan 0.000 0.429 156 L N 2.643 123.778 121.223 -0.146 0.000 2.346 156 L HA 0.905 5.243 4.340 -0.003 0.000 0.276 156 L C 0.263 177.092 176.870 -0.068 0.000 1.006 156 L CA -0.835 53.934 54.840 -0.118 0.000 0.817 156 L CB 1.978 43.974 42.059 -0.107 0.000 1.272 156 L HN 0.983 nan 8.230 nan 0.000 0.421 157 A N 4.769 127.559 122.820 -0.051 0.000 2.292 157 A HA 0.794 5.112 4.320 -0.003 0.000 0.319 157 A C -0.550 177.021 177.584 -0.023 0.000 1.206 157 A CA -0.382 51.636 52.037 -0.032 0.000 0.835 157 A CB 0.440 19.424 19.000 -0.027 0.000 1.164 157 A HN 0.661 nan 8.150 nan 0.000 0.505 158 I N 2.599 123.157 120.570 -0.020 0.000 2.418 158 I HA 0.644 4.812 4.170 -0.003 0.000 0.287 158 I C 0.642 176.746 176.117 -0.021 0.000 1.008 158 I CA -0.149 61.142 61.300 -0.015 0.000 1.104 158 I CB 1.941 39.934 38.000 -0.013 0.000 1.264 158 I HN 0.819 nan 8.210 nan 0.000 0.438 159 G N 4.074 112.860 108.800 -0.022 0.000 2.650 159 G HA2 0.226 4.184 3.960 -0.003 0.000 0.310 159 G HA3 0.226 4.184 3.960 -0.003 0.000 0.310 159 G C -1.609 173.268 174.900 -0.039 0.000 1.270 159 G CA -0.421 44.654 45.100 -0.042 0.000 0.810 159 G HN 0.464 nan 8.290 nan 0.000 0.493 160 N N 1.336 119.993 118.700 -0.071 0.000 2.765 160 N HA 0.380 5.118 4.740 -0.003 0.000 0.277 160 N C -2.664 172.802 175.510 -0.074 0.000 1.750 160 N CA -1.504 51.513 53.050 -0.055 0.000 0.827 160 N CB 1.611 40.050 38.487 -0.080 0.000 1.200 160 N HN 0.274 nan 8.380 nan 0.000 0.494 161 P HA -0.007 nan 4.420 nan 0.000 0.264 161 P C -0.478 176.877 177.300 0.093 0.000 1.193 161 P CA 0.442 63.511 63.100 -0.052 0.000 0.763 161 P CB 0.164 31.916 31.700 0.087 0.000 0.810 162 Y N 1.199 121.547 120.300 0.079 0.000 3.617 162 Y HA -0.310 4.238 4.550 -0.003 0.000 0.215 162 Y C 1.353 177.310 175.900 0.094 0.000 1.178 162 Y CA 1.288 59.463 58.100 0.125 0.000 1.517 162 Y CB -3.028 35.490 38.460 0.096 0.000 1.457 162 Y HN 0.614 nan 8.280 nan 0.000 0.615 163 N N -0.524 118.251 118.700 0.126 0.000 2.708 163 N HA -0.277 4.461 4.740 -0.003 0.000 0.249 163 N C 0.697 176.291 175.510 0.141 0.000 1.097 163 N CA 0.505 53.633 53.050 0.131 0.000 0.710 163 N CB -0.755 37.844 38.487 0.187 0.000 1.032 163 N HN 0.642 nan 8.380 nan 0.000 0.551 164 L N -0.239 121.068 121.223 0.141 0.000 2.465 164 L HA 0.127 4.465 4.340 -0.003 0.000 0.224 164 L C 1.385 178.307 176.870 0.087 0.000 1.145 164 L CA 0.956 55.867 54.840 0.117 0.000 0.834 164 L CB -0.216 41.917 42.059 0.124 0.000 0.944 164 L HN 0.516 nan 8.230 nan 0.000 0.451 165 G N -0.388 108.461 108.800 0.081 0.000 2.459 165 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.685 165 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.685 165 G C -0.861 174.068 174.900 0.049 0.000 1.303 165 G CA -0.785 44.355 45.100 0.067 0.000 0.907 165 G HN 0.043 nan 8.290 nan 0.000 0.632 166 Q N -0.181 119.643 119.800 0.040 0.000 2.286 166 Q HA 0.462 4.800 4.340 -0.003 0.000 0.290 166 Q C 0.509 176.526 176.000 0.028 0.000 1.049 166 Q CA 0.936 56.754 55.803 0.025 0.000 0.923 166 Q CB 0.325 29.077 28.738 0.023 0.000 1.183 166 Q HN 1.342 nan 8.270 nan 0.000 0.383 167 T N 1.906 116.473 114.554 0.022 0.000 2.912 167 T HA 0.596 4.944 4.350 -0.003 0.000 0.299 167 T C -0.805 173.906 174.700 0.018 0.000 1.052 167 T CA -0.865 61.251 62.100 0.027 0.000 0.996 167 T CB 0.913 69.804 68.868 0.039 0.000 1.070 167 T HN 0.422 nan 8.240 nan 0.000 0.465 168 I N 3.686 124.268 120.570 0.020 0.000 2.354 168 I HA 0.524 4.692 4.170 -0.003 0.000 0.292 168 I C 0.867 176.991 176.117 0.012 0.000 0.989 168 I CA -0.201 61.106 61.300 0.013 0.000 1.188 168 I CB 2.007 40.018 38.000 0.019 0.000 1.342 168 I HN 0.967 nan 8.210 nan 0.000 0.457 169 T N 2.885 117.437 114.554 -0.003 0.000 2.932 169 T HA 0.621 4.969 4.350 -0.003 0.000 0.289 169 T C -0.669 174.008 174.700 -0.038 0.000 1.039 169 T CA -0.879 61.217 62.100 -0.007 0.000 1.024 169 T CB 2.130 70.996 68.868 -0.003 0.000 1.090 169 T HN 0.515 nan 8.240 nan 0.000 0.496 170 Q N 0.437 120.210 119.800 -0.046 0.000 2.365 170 Q HA 0.665 5.003 4.340 -0.003 0.000 0.269 170 Q C -0.643 175.304 176.000 -0.089 0.000 1.061 170 Q CA -0.590 55.152 55.803 -0.103 0.000 0.816 170 Q CB 1.833 30.502 28.738 -0.115 0.000 1.325 170 Q HN 1.163 nan 8.270 nan 0.000 0.446 171 G N 2.310 111.039 108.800 -0.118 0.000 2.677 171 G HA2 0.614 4.572 3.960 -0.003 0.000 0.283 171 G HA3 0.614 4.572 3.960 -0.003 0.000 0.283 171 G C -1.181 173.660 174.900 -0.098 0.000 1.221 171 G CA -0.247 44.800 45.100 -0.087 0.000 0.851 171 G HN 0.720 nan 8.290 nan 0.000 0.504 172 I N -2.430 118.097 120.570 -0.071 0.000 3.174 172 I HA 0.648 4.816 4.170 -0.003 0.000 0.313 172 I C -0.877 175.215 176.117 -0.043 0.000 1.155 172 I CA -1.470 59.797 61.300 -0.056 0.000 0.977 172 I CB 2.187 40.166 38.000 -0.034 0.000 1.248 172 I HN 0.237 nan 8.210 nan 0.000 0.453 173 I N 2.584 123.141 120.570 -0.021 0.000 2.421 173 I HA 0.121 4.289 4.170 -0.003 0.000 0.291 173 I C 1.064 177.178 176.117 -0.004 0.000 1.089 173 I CA 0.515 61.812 61.300 -0.004 0.000 1.354 173 I CB 0.576 38.590 38.000 0.023 0.000 1.413 173 I HN 0.730 nan 8.210 nan 0.000 0.513 174 S N 4.567 120.253 115.700 -0.023 0.000 2.446 174 S HA 0.303 4.771 4.470 -0.003 0.000 0.225 174 S C 0.775 175.373 174.600 -0.004 0.000 1.016 174 S CA 0.536 58.718 58.200 -0.029 0.000 0.943 174 S CB 0.344 63.500 63.200 -0.073 0.000 0.786 174 S HN 0.841 nan 8.310 nan 0.000 0.508 175 A N 0.449 123.281 122.820 0.021 0.000 2.544 175 A HA 0.604 4.922 4.320 -0.003 0.000 0.291 175 A C -0.686 176.950 177.584 0.086 0.000 1.055 175 A CA -0.634 51.435 52.037 0.052 0.000 0.651 175 A CB 0.551 19.585 19.000 0.057 0.000 1.296 175 A HN 0.214 nan 8.150 nan 0.000 0.431 176 T N -2.149 112.460 114.554 0.092 0.000 2.906 176 T HA 0.692 5.040 4.350 -0.003 0.000 0.295 176 T C 0.684 175.445 174.700 0.100 0.000 1.075 176 T CA 0.195 62.355 62.100 0.101 0.000 1.005 176 T CB 1.272 70.187 68.868 0.078 0.000 1.136 176 T HN 2.644 nan 8.240 nan 0.000 0.498 177 G N 1.280 110.137 108.800 0.095 0.000 2.372 177 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.297 177 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.297 177 G C -0.124 174.838 174.900 0.102 0.000 1.005 177 G CA 0.307 45.449 45.100 0.071 0.000 1.173 177 G HN 0.919 nan 8.290 nan 0.000 0.511 178 R N -1.023 119.583 120.500 0.177 0.000 2.758 178 R HA 0.711 5.049 4.340 -0.003 0.000 0.265 178 R C 1.347 177.774 176.300 0.212 0.000 1.016 178 R CA -1.113 55.108 56.100 0.202 0.000 1.040 178 R CB 0.758 31.243 30.300 0.310 0.000 1.152 178 R HN 0.181 nan 8.270 nan 0.000 0.503 179 I N 1.815 122.462 120.570 0.128 0.000 3.891 179 I HA 0.179 4.348 4.170 -0.003 0.000 0.331 179 I C 1.177 177.282 176.117 -0.021 0.000 1.406 179 I CA 0.194 61.559 61.300 0.109 0.000 1.139 179 I CB -0.099 37.933 38.000 0.053 0.000 1.056 179 I HN 0.991 nan 8.210 nan 0.000 0.399 180 G N 2.896 111.470 108.800 -0.378 0.000 2.614 180 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.303 180 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.303 180 G C 0.826 175.415 174.900 -0.518 0.000 1.270 180 G CA 0.777 45.158 45.100 -1.197 0.000 0.988 180 G HN 0.435 nan 8.290 nan 0.000 0.551 181 L N -0.535 120.434 121.223 -0.423 0.000 2.127 181 L HA 0.341 4.679 4.340 -0.003 0.000 0.203 181 L C 1.341 178.144 176.870 -0.111 0.000 1.080 181 L CA 1.194 55.918 54.840 -0.192 0.000 0.768 181 L CB -0.799 41.107 42.059 -0.255 0.000 0.924 181 L HN 0.599 nan 8.230 nan 0.000 0.444 182 N N 1.853 120.490 118.700 -0.105 0.000 2.217 182 N HA -0.043 4.695 4.740 -0.003 0.000 0.268 182 N C -1.614 173.886 175.510 -0.016 0.000 1.290 182 N CA -0.510 52.515 53.050 -0.041 0.000 0.831 182 N CB 0.665 39.152 38.487 -0.001 0.000 1.057 182 N HN 0.047 nan 8.380 nan 0.000 0.481 183 P HA -0.109 nan 4.420 nan 0.000 0.214 183 P C -0.544 176.764 177.300 0.013 0.000 1.169 183 P CA 1.649 64.752 63.100 0.006 0.000 0.908 183 P CB 0.241 31.943 31.700 0.004 0.000 0.791 184 T N -1.285 113.277 114.554 0.012 0.000 4.111 184 T HA 0.517 4.865 4.350 -0.003 0.000 0.346 184 T C -0.449 174.258 174.700 0.012 0.000 0.893 184 T CA -0.625 61.483 62.100 0.015 0.000 1.011 184 T CB 1.213 70.090 68.868 0.015 0.000 1.094 184 T HN 0.070 nan 8.240 nan 0.000 0.467 185 G N 1.034 109.839 108.800 0.010 0.000 2.563 185 G HA2 0.584 4.542 3.960 -0.003 0.000 0.302 185 G HA3 0.584 4.542 3.960 -0.003 0.000 0.302 185 G C -0.543 174.341 174.900 -0.027 0.000 1.301 185 G CA -0.919 44.179 45.100 -0.004 0.000 0.965 185 G HN 0.575 nan 8.290 nan 0.000 0.480 186 R N 1.497 121.967 120.500 -0.049 0.000 3.641 186 R HA 0.119 4.457 4.340 -0.003 0.000 0.189 186 R C -0.586 175.648 176.300 -0.111 0.000 1.706 186 R CA 0.423 56.480 56.100 -0.073 0.000 1.311 186 R CB -0.413 29.835 30.300 -0.086 0.000 1.330 186 R HN 0.506 nan 8.270 nan 0.000 0.727 187 Q N 1.892 121.622 119.800 -0.117 0.000 2.426 187 Q HA 0.164 4.502 4.340 -0.003 0.000 0.278 187 Q C -1.725 174.145 176.000 -0.217 0.000 1.007 187 Q CA -0.739 54.931 55.803 -0.220 0.000 0.850 187 Q CB 2.329 30.901 28.738 -0.278 0.000 1.427 187 Q HN 0.655 nan 8.270 nan 0.000 0.391 188 N N 1.916 120.433 118.700 -0.305 0.000 2.480 188 N HA 0.397 5.135 4.740 -0.003 0.000 0.289 188 N C -1.429 173.963 175.510 -0.195 0.000 1.073 188 N CA -0.210 52.747 53.050 -0.154 0.000 0.885 188 N CB 0.751 39.201 38.487 -0.062 0.000 1.421 188 N HN 0.197 nan 8.380 nan 0.000 0.503 189 F N 0.505 120.482 119.950 0.044 0.000 2.403 189 F HA 0.559 5.084 4.527 -0.003 0.000 0.326 189 F C 0.837 176.732 175.800 0.159 0.000 1.099 189 F CA -0.898 57.171 58.000 0.116 0.000 1.036 189 F CB 0.919 40.037 39.000 0.197 0.000 1.336 189 F HN 0.155 nan 8.300 nan 0.000 0.497 190 L N 0.892 122.360 121.223 0.409 0.000 2.322 190 L HA 0.425 4.763 4.340 -0.003 0.000 0.279 190 L C -0.438 176.584 176.870 0.254 0.000 1.036 190 L CA -0.684 54.306 54.840 0.250 0.000 0.807 190 L CB 1.673 43.834 42.059 0.170 0.000 1.226 190 L HN 0.553 nan 8.230 nan 0.000 0.433 191 Q N 1.589 121.462 119.800 0.121 0.000 2.282 191 Q HA 0.505 4.843 4.340 -0.003 0.000 0.260 191 Q C -1.077 174.846 176.000 -0.128 0.000 0.964 191 Q CA -0.303 55.432 55.803 -0.114 0.000 0.880 191 Q CB 2.213 30.880 28.738 -0.119 0.000 1.286 191 Q HN 0.631 nan 8.270 nan 0.000 0.445 192 T N 0.828 115.256 114.554 -0.209 0.000 2.894 192 T HA 0.227 4.575 4.350 -0.003 0.000 0.309 192 T C -0.760 173.849 174.700 -0.152 0.000 1.208 192 T CA -0.573 61.447 62.100 -0.133 0.000 1.016 192 T CB 1.061 69.880 68.868 -0.082 0.000 1.192 192 T HN 0.761 nan 8.240 nan 0.000 0.491 193 D N 1.466 121.802 120.400 -0.107 0.000 2.363 193 D HA 0.300 4.938 4.640 -0.003 0.000 0.214 193 D C 0.803 177.061 176.300 -0.069 0.000 1.093 193 D CA -0.256 53.689 54.000 -0.092 0.000 0.837 193 D CB -0.208 40.547 40.800 -0.074 0.000 0.948 193 D HN 0.627 nan 8.370 nan 0.000 0.507 194 A N 0.471 123.249 122.820 -0.070 0.000 2.520 194 A HA 0.332 4.650 4.320 -0.003 0.000 0.245 194 A C 0.567 178.125 177.584 -0.043 0.000 1.072 194 A CA -0.273 51.730 52.037 -0.057 0.000 0.761 194 A CB 0.118 19.081 19.000 -0.062 0.000 1.004 194 A HN 0.141 nan 8.150 nan 0.000 0.499 195 S N 1.613 117.298 115.700 -0.024 0.000 2.498 195 S HA 0.380 4.848 4.470 -0.003 0.000 0.281 195 S C 0.219 174.820 174.600 0.002 0.000 1.265 195 S CA 0.092 58.289 58.200 -0.006 0.000 1.071 195 S CB -0.455 62.753 63.200 0.013 0.000 0.894 195 S HN 0.651 nan 8.310 nan 0.000 0.491 196 I N 1.356 121.928 120.570 0.003 0.000 2.569 196 I HA 0.672 4.840 4.170 -0.003 0.000 0.296 196 I C -0.480 175.649 176.117 0.021 0.000 1.028 196 I CA -0.838 60.464 61.300 0.003 0.000 1.082 196 I CB 1.875 39.870 38.000 -0.009 0.000 1.264 196 I HN 0.328 nan 8.210 nan 0.000 0.429 197 N N 1.741 120.443 118.700 0.003 0.000 2.761 197 N HA 0.251 4.989 4.740 -0.003 0.000 0.283 197 N C -1.118 174.305 175.510 -0.146 0.000 1.377 197 N CA -0.679 52.366 53.050 -0.008 0.000 0.791 197 N CB 1.171 39.721 38.487 0.105 0.000 1.540 197 N HN 0.737 nan 8.380 nan 0.000 0.539 198 H N 0.054 118.926 119.070 -0.330 0.000 3.125 198 H HA 0.044 4.598 4.556 -0.003 0.000 0.310 198 H C 0.890 175.986 175.328 -0.387 0.000 0.980 198 H CA 2.285 58.133 56.048 -0.334 0.000 1.422 198 H CB 0.079 29.607 29.762 -0.389 0.000 1.432 198 H HN 0.905 nan 8.280 nan 0.000 0.577 199 G N 4.925 113.246 108.800 -0.798 0.000 2.253 199 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.209 199 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.209 199 G C 1.173 175.894 174.900 -0.298 0.000 0.997 199 G CA 0.179 44.942 45.100 -0.561 0.000 0.640 199 G HN 0.615 nan 8.290 nan 0.000 0.496 200 N N 0.713 119.285 118.700 -0.214 0.000 2.416 200 N HA 0.075 4.813 4.740 -0.003 0.000 0.177 200 N C 0.871 176.326 175.510 -0.091 0.000 1.036 200 N CA 0.703 53.684 53.050 -0.116 0.000 0.901 200 N CB 0.061 38.508 38.487 -0.066 0.000 0.976 200 N HN 0.335 nan 8.380 nan 0.000 0.444 201 S N -0.388 115.254 115.700 -0.096 0.000 2.596 201 S HA 0.201 4.669 4.470 -0.003 0.000 0.298 201 S C 1.268 175.810 174.600 -0.098 0.000 1.255 201 S CA 0.824 58.997 58.200 -0.044 0.000 1.083 201 S CB 0.176 63.394 63.200 0.030 0.000 0.837 201 S HN 0.613 nan 8.310 nan 0.000 0.499 202 G N 2.895 111.663 108.800 -0.054 0.000 2.195 202 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.246 202 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.246 202 G C 0.432 175.308 174.900 -0.039 0.000 0.984 202 G CA -0.060 45.004 45.100 -0.061 0.000 0.633 202 G HN 1.089 nan 8.290 nan 0.000 0.525 203 G N -0.048 108.730 108.800 -0.037 0.000 2.588 203 G HA2 0.729 4.687 3.960 -0.003 0.000 0.281 203 G HA3 0.729 4.687 3.960 -0.003 0.000 0.281 203 G C 0.402 175.299 174.900 -0.006 0.000 1.236 203 G CA 0.440 45.523 45.100 -0.029 0.000 0.969 203 G HN 1.515 nan 8.290 nan 0.000 0.504 204 A N -0.685 122.130 122.820 -0.009 0.000 2.310 204 A HA 0.637 4.955 4.320 -0.003 0.000 0.299 204 A C -0.416 177.164 177.584 -0.008 0.000 1.147 204 A CA -0.516 51.519 52.037 -0.003 0.000 0.818 204 A CB 0.848 19.841 19.000 -0.012 0.000 1.096 204 A HN 0.627 nan 8.150 nan 0.000 0.495 205 L N 4.257 125.478 121.223 -0.003 0.000 2.318 205 L HA 0.573 4.911 4.340 -0.003 0.000 0.277 205 L C -0.641 176.206 176.870 -0.038 0.000 1.008 205 L CA -0.652 54.180 54.840 -0.014 0.000 0.846 205 L CB 1.189 43.255 42.059 0.012 0.000 1.220 205 L HN 0.704 nan 8.230 nan 0.000 0.423 206 V N 1.861 121.741 119.914 -0.057 0.000 2.919 206 V HA 0.638 4.756 4.120 -0.003 0.000 0.316 206 V C -0.321 175.721 176.094 -0.087 0.000 1.077 206 V CA -0.869 61.384 62.300 -0.079 0.000 0.977 206 V CB 1.867 33.650 31.823 -0.067 0.000 1.039 206 V HN 0.853 nan 8.190 nan 0.000 0.441 207 N N 1.296 119.940 118.700 -0.092 0.000 2.418 207 N HA 0.250 4.988 4.740 -0.003 0.000 0.283 207 N C 1.159 176.637 175.510 -0.053 0.000 1.267 207 N CA -0.018 52.984 53.050 -0.080 0.000 0.975 207 N CB 0.398 38.842 38.487 -0.071 0.000 1.167 207 N HN 0.949 nan 8.380 nan 0.000 0.581 208 S N -1.265 114.423 115.700 -0.020 0.000 2.500 208 S HA -0.067 4.401 4.470 -0.003 0.000 0.239 208 S C 1.231 175.874 174.600 0.071 0.000 0.989 208 S CA 0.540 58.786 58.200 0.077 0.000 0.951 208 S CB -0.773 62.538 63.200 0.185 0.000 0.759 208 S HN 0.538 nan 8.310 nan 0.000 0.523 209 L N 0.261 121.494 121.223 0.017 0.000 2.640 209 L HA 0.396 4.734 4.340 -0.003 0.000 0.230 209 L C 1.811 178.673 176.870 -0.013 0.000 1.123 209 L CA 0.297 55.140 54.840 0.005 0.000 0.900 209 L CB -0.262 41.790 42.059 -0.011 0.000 1.146 209 L HN 0.533 nan 8.230 nan 0.000 0.484 210 G N 0.478 109.263 108.800 -0.024 0.000 2.157 210 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.248 210 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.248 210 G C 0.023 174.880 174.900 -0.071 0.000 0.979 210 G CA -0.270 44.808 45.100 -0.036 0.000 0.650 210 G HN 0.437 nan 8.290 nan 0.000 0.529 211 E N 0.103 120.241 120.200 -0.103 0.000 2.223 211 E HA 0.430 4.778 4.350 -0.003 0.000 0.282 211 E C 0.562 177.018 176.600 -0.239 0.000 1.046 211 E CA -0.838 55.458 56.400 -0.173 0.000 0.857 211 E CB 1.279 30.859 29.700 -0.200 0.000 1.055 211 E HN 0.282 nan 8.360 nan 0.000 0.409 212 L N 4.316 125.384 121.223 -0.260 0.000 2.628 212 L HA -0.128 4.210 4.340 -0.003 0.000 0.274 212 L C 0.490 177.095 176.870 -0.443 0.000 1.209 212 L CA 0.880 55.568 54.840 -0.253 0.000 0.930 212 L CB 0.270 42.233 42.059 -0.161 0.000 1.183 212 L HN 0.755 nan 8.230 nan 0.000 0.492 213 M N 3.578 123.056 119.600 -0.203 0.000 2.615 213 M HA 0.401 4.879 4.480 -0.003 0.000 0.262 213 M C 0.794 177.194 176.300 0.167 0.000 1.198 213 M CA 0.745 55.994 55.300 -0.085 0.000 1.165 213 M CB -0.228 32.349 32.600 -0.038 0.000 1.310 213 M HN 0.735 nan 8.290 nan 0.000 0.494 214 G N 0.089 108.960 108.800 0.118 0.000 2.441 214 G HA2 0.469 4.427 3.960 -0.003 0.000 0.294 214 G HA3 0.469 4.427 3.960 -0.003 0.000 0.294 214 G C -1.674 173.290 174.900 0.107 0.000 1.393 214 G CA -0.683 44.513 45.100 0.160 0.000 0.796 214 G HN -0.018 nan 8.290 nan 0.000 0.494 215 I N 1.489 122.129 120.570 0.116 0.000 2.354 215 I HA 0.254 4.422 4.170 -0.003 0.000 0.286 215 I C 0.025 176.209 176.117 0.113 0.000 1.007 215 I CA -0.891 60.462 61.300 0.088 0.000 1.167 215 I CB 0.672 38.718 38.000 0.076 0.000 1.320 215 I HN 0.459 nan 8.210 nan 0.000 0.458 216 N N 4.032 122.781 118.700 0.080 0.000 2.458 216 N HA 0.182 4.920 4.740 -0.003 0.000 0.258 216 N C 0.657 176.234 175.510 0.111 0.000 1.219 216 N CA 0.330 53.434 53.050 0.089 0.000 0.902 216 N CB 1.238 39.749 38.487 0.039 0.000 1.076 216 N HN 0.542 nan 8.380 nan 0.000 0.455 217 T N 1.182 115.828 114.554 0.152 0.000 3.479 217 T HA 0.331 4.679 4.350 -0.003 0.000 0.197 217 T C 0.192 174.976 174.700 0.139 0.000 0.912 217 T CA -0.039 62.172 62.100 0.185 0.000 1.281 217 T CB 0.224 69.242 68.868 0.251 0.000 1.588 217 T HN 0.159 nan 8.240 nan 0.000 0.389 218 L N 0.557 121.833 121.223 0.090 0.000 2.303 218 L HA 0.635 4.973 4.340 -0.003 0.000 0.256 218 L C -0.606 176.340 176.870 0.127 0.000 1.034 218 L CA -0.915 53.963 54.840 0.064 0.000 0.832 218 L CB 2.324 44.370 42.059 -0.020 0.000 1.403 218 L HN 0.241 nan 8.230 nan 0.000 0.419 219 S N -0.246 115.509 115.700 0.093 0.000 2.713 219 S HA 0.445 4.913 4.470 -0.003 0.000 0.283 219 S C -0.679 174.045 174.600 0.205 0.000 1.161 219 S CA -0.450 57.817 58.200 0.111 0.000 0.999 219 S CB 1.171 64.409 63.200 0.065 0.000 1.039 219 S HN 0.339 nan 8.310 nan 0.000 0.548 220 F N 2.169 122.175 119.950 0.094 0.000 2.504 220 F HA 0.057 4.582 4.527 -0.004 0.000 0.369 220 F C 1.330 177.165 175.800 0.058 0.000 1.082 220 F CA 0.131 58.215 58.000 0.140 0.000 1.216 220 F CB 0.350 39.421 39.000 0.119 0.000 1.108 220 F HN 0.634 nan 8.300 nan 0.000 0.554 221 D N 3.653 123.785 120.400 -0.446 0.000 2.049 221 D HA -0.081 4.557 4.640 -0.003 0.000 0.233 221 D C 0.462 176.649 176.300 -0.189 0.000 0.994 221 D CA 1.398 55.223 54.000 -0.292 0.000 0.925 221 D CB 0.187 40.797 40.800 -0.317 0.000 1.146 221 D HN 0.315 nan 8.370 nan 0.000 0.472 222 K N -0.071 120.185 120.400 -0.240 0.000 2.168 222 K HA 0.306 4.624 4.320 -0.003 0.000 0.239 222 K C -0.190 176.428 176.600 0.029 0.000 0.999 222 K CA -0.560 55.680 56.287 -0.079 0.000 0.900 222 K CB 1.595 34.052 32.500 -0.072 0.000 1.111 222 K HN 0.127 nan 8.250 nan 0.000 0.452 223 S N -0.435 115.297 115.700 0.054 0.000 2.672 223 S HA 0.158 4.627 4.470 -0.003 0.000 0.276 223 S C 0.694 175.337 174.600 0.072 0.000 1.207 223 S CA -0.322 57.930 58.200 0.088 0.000 1.002 223 S CB 1.105 64.341 63.200 0.061 0.000 0.998 223 S HN 0.663 nan 8.310 nan 0.000 0.542 224 N N 0.022 118.768 118.700 0.078 0.000 2.405 224 N HA 0.002 4.740 4.740 -0.003 0.000 0.175 224 N C -0.186 175.348 175.510 0.039 0.000 1.051 224 N CA 0.553 53.639 53.050 0.060 0.000 0.899 224 N CB 0.247 38.772 38.487 0.063 0.000 1.000 224 N HN 0.725 nan 8.380 nan 0.000 0.451 225 D N -1.309 119.112 120.400 0.036 0.000 3.784 225 D HA 0.166 4.804 4.640 -0.003 0.000 0.261 225 D C 0.084 176.398 176.300 0.023 0.000 1.391 225 D CA 0.467 54.482 54.000 0.025 0.000 0.797 225 D CB -0.232 40.581 40.800 0.022 0.000 1.391 225 D HN 0.349 nan 8.370 nan 0.000 0.734 226 G N 1.798 110.612 108.800 0.023 0.000 2.179 226 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.260 226 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.260 226 G C 0.140 175.054 174.900 0.024 0.000 0.977 226 G CA 0.741 45.852 45.100 0.020 0.000 0.641 226 G HN 0.495 nan 8.290 nan 0.000 0.533 227 E N 1.026 121.245 120.200 0.031 0.000 2.242 227 E HA 0.557 4.905 4.350 -0.003 0.000 0.275 227 E C -0.120 176.507 176.600 0.046 0.000 1.002 227 E CA -0.100 56.320 56.400 0.034 0.000 0.841 227 E CB 1.358 31.078 29.700 0.033 0.000 1.109 227 E HN 0.508 nan 8.360 nan 0.000 0.394 228 T N 2.136 116.715 114.554 0.042 0.000 2.743 228 T HA 0.341 4.689 4.350 -0.003 0.000 0.293 228 T C -1.950 172.790 174.700 0.067 0.000 0.945 228 T CA -1.595 60.537 62.100 0.054 0.000 1.030 228 T CB 0.543 69.437 68.868 0.042 0.000 0.912 228 T HN 0.386 nan 8.240 nan 0.000 0.483 229 P HA 0.206 nan 4.420 nan 0.000 0.268 229 P C -0.588 176.754 177.300 0.070 0.000 1.205 229 P CA -0.098 63.068 63.100 0.111 0.000 0.771 229 P CB 0.688 32.542 31.700 0.257 0.000 0.858 230 E N 0.840 121.057 120.200 0.028 0.000 2.248 230 E HA 0.424 4.772 4.350 -0.003 0.000 0.267 230 E C 0.375 176.963 176.600 -0.020 0.000 0.877 230 E CA -0.617 55.790 56.400 0.011 0.000 0.759 230 E CB 0.983 30.686 29.700 0.006 0.000 1.182 230 E HN 0.723 nan 8.360 nan 0.000 0.418 231 G N 4.306 113.091 108.800 -0.025 0.000 2.198 231 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 231 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 231 G C -0.010 174.823 174.900 -0.112 0.000 1.025 231 G CA 0.514 45.578 45.100 -0.059 0.000 0.769 231 G HN 0.498 nan 8.290 nan 0.000 0.507 232 I N 1.089 121.587 120.570 -0.120 0.000 2.437 232 I HA 0.569 4.737 4.170 -0.003 0.000 0.279 232 I C 0.795 176.720 176.117 -0.319 0.000 1.028 232 I CA -0.293 60.860 61.300 -0.246 0.000 1.142 232 I CB 1.336 39.205 38.000 -0.218 0.000 1.266 232 I HN 0.186 nan 8.210 nan 0.000 0.461 233 G N 4.978 113.493 108.800 -0.475 0.000 2.630 233 G HA2 0.818 4.776 3.960 -0.003 0.000 0.296 233 G HA3 0.818 4.776 3.960 -0.003 0.000 0.296 233 G C -1.411 173.047 174.900 -0.737 0.000 1.285 233 G CA -0.410 44.435 45.100 -0.426 0.000 0.958 233 G HN 0.286 nan 8.290 nan 0.000 0.479 234 F N -0.390 119.525 119.950 -0.059 0.000 2.588 234 F HA 0.778 5.303 4.527 -0.003 0.000 0.314 234 F C 0.401 176.220 175.800 0.033 0.000 1.069 234 F CA -0.687 57.266 58.000 -0.079 0.000 0.931 234 F CB 2.837 41.591 39.000 -0.411 0.000 1.260 234 F HN 0.721 nan 8.300 nan 0.000 0.465 235 A N 1.899 124.948 122.820 0.382 0.000 2.539 235 A HA 0.831 5.149 4.320 -0.003 0.000 0.296 235 A C -1.341 176.513 177.584 0.451 0.000 1.073 235 A CA -0.691 51.550 52.037 0.340 0.000 0.700 235 A CB 1.138 20.250 19.000 0.187 0.000 1.296 235 A HN 0.661 nan 8.150 nan 0.000 0.405 236 I N 2.070 122.832 120.570 0.320 0.000 2.441 236 I HA 0.293 4.461 4.170 -0.003 0.000 0.287 236 I C -2.125 174.050 176.117 0.097 0.000 1.049 236 I CA -1.651 59.729 61.300 0.133 0.000 1.381 236 I CB 1.317 39.339 38.000 0.038 0.000 1.409 236 I HN 0.350 nan 8.210 nan 0.000 0.523 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C 0.599 177.908 177.300 0.014 0.000 1.193 237 P CA 0.047 63.174 63.100 0.045 0.000 0.763 237 P CB 0.201 31.872 31.700 -0.047 0.000 0.810 238 F N 2.776 122.719 119.950 -0.012 0.000 2.287 238 F HA -0.235 4.290 4.527 -0.003 0.000 0.301 238 F C 1.813 177.595 175.800 -0.029 0.000 1.069 238 F CA 1.186 59.176 58.000 -0.018 0.000 1.372 238 F CB -0.719 38.271 39.000 -0.017 0.000 1.056 238 F HN 0.215 nan 8.300 nan 0.000 0.523 239 Q N 0.690 119.921 119.800 -0.947 0.000 2.049 239 Q HA -0.076 4.262 4.340 -0.003 0.000 0.198 239 Q C 2.268 178.058 176.000 -0.350 0.000 0.971 239 Q CA 1.497 56.829 55.803 -0.786 0.000 0.833 239 Q CB -0.473 27.847 28.738 -0.696 0.000 0.896 239 Q HN 0.559 nan 8.270 nan 0.000 0.434 240 L N -0.151 120.917 121.223 -0.259 0.000 2.093 240 L HA -0.002 4.336 4.340 -0.003 0.000 0.208 240 L C 1.880 178.673 176.870 -0.129 0.000 1.085 240 L CA 2.126 56.861 54.840 -0.176 0.000 0.755 240 L CB -1.291 40.665 42.059 -0.172 0.000 0.904 240 L HN 0.283 nan 8.230 nan 0.000 0.435 241 A N -0.966 121.796 122.820 -0.096 0.000 1.933 241 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 241 A C 2.249 179.808 177.584 -0.041 0.000 1.175 241 A CA 2.131 54.142 52.037 -0.043 0.000 0.628 241 A CB -0.950 18.059 19.000 0.015 0.000 0.814 241 A HN 0.462 nan 8.150 nan 0.000 0.444 242 T N -0.672 113.852 114.554 -0.049 0.000 2.857 242 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 242 T C 1.999 176.658 174.700 -0.069 0.000 1.048 242 T CA 1.650 63.728 62.100 -0.038 0.000 1.139 242 T CB -0.152 68.706 68.868 -0.017 0.000 0.874 242 T HN 0.679 nan 8.240 nan 0.000 0.455 243 K N 0.671 121.015 120.400 -0.094 0.000 2.025 243 K HA -0.059 4.259 4.320 -0.003 0.000 0.207 243 K C 2.050 178.601 176.600 -0.082 0.000 1.049 243 K CA 1.212 57.444 56.287 -0.092 0.000 0.933 243 K CB -0.172 32.263 32.500 -0.108 0.000 0.714 243 K HN 0.183 nan 8.250 nan 0.000 0.438 244 I N 1.745 122.267 120.570 -0.081 0.000 2.315 244 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 244 I C 2.512 178.589 176.117 -0.066 0.000 1.117 244 I CA 1.144 62.402 61.300 -0.071 0.000 1.404 244 I CB -0.965 36.994 38.000 -0.067 0.000 1.071 244 I HN 0.462 nan 8.210 nan 0.000 0.419 245 M N 1.002 120.563 119.600 -0.066 0.000 2.084 245 M HA -0.272 4.206 4.480 -0.003 0.000 0.259 245 M C 1.850 178.081 176.300 -0.114 0.000 1.072 245 M CA 2.127 57.380 55.300 -0.077 0.000 1.107 245 M CB -0.339 32.221 32.600 -0.067 0.000 1.299 245 M HN 0.086 nan 8.290 nan 0.000 0.413 246 D N 0.574 120.905 120.400 -0.115 0.000 2.172 246 D HA -0.202 4.436 4.640 -0.003 0.000 0.196 246 D C 1.921 178.158 176.300 -0.106 0.000 0.999 246 D CA 1.570 55.494 54.000 -0.126 0.000 0.856 246 D CB -0.350 40.392 40.800 -0.097 0.000 0.934 246 D HN 0.496 nan 8.370 nan 0.000 0.453 247 K N 0.046 120.397 120.400 -0.082 0.000 2.057 247 K HA -0.017 4.301 4.320 -0.003 0.000 0.206 247 K C 2.346 178.910 176.600 -0.060 0.000 1.050 247 K CA 0.489 56.737 56.287 -0.064 0.000 0.935 247 K CB -0.097 32.369 32.500 -0.056 0.000 0.715 247 K HN 0.139 nan 8.250 nan 0.000 0.439 248 L N 0.755 121.940 121.223 -0.064 0.000 2.141 248 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 248 L C 2.228 179.060 176.870 -0.062 0.000 1.094 248 L CA 0.998 55.808 54.840 -0.050 0.000 0.763 248 L CB -0.326 41.709 42.059 -0.040 0.000 0.908 248 L HN 0.210 nan 8.230 nan 0.000 0.437 249 I N -0.587 119.912 120.570 -0.118 0.000 2.439 249 I HA -0.232 3.936 4.170 -0.003 0.000 0.251 249 I C 2.764 178.823 176.117 -0.096 0.000 1.139 249 I CA 0.909 62.112 61.300 -0.162 0.000 1.438 249 I CB -0.198 37.579 38.000 -0.371 0.000 1.085 249 I HN 0.238 nan 8.210 nan 0.000 0.427 250 R N 1.085 121.537 120.500 -0.081 0.000 2.066 250 R HA -0.082 4.256 4.340 -0.003 0.000 0.224 250 R C 1.048 177.331 176.300 -0.028 0.000 1.122 250 R CA 1.461 57.530 56.100 -0.051 0.000 0.974 250 R CB 0.163 30.433 30.300 -0.051 0.000 0.871 250 R HN 0.245 nan 8.270 nan 0.000 0.435 251 D N -1.187 119.198 120.400 -0.025 0.000 2.368 251 D HA 0.163 4.801 4.640 -0.003 0.000 0.218 251 D C 0.757 177.054 176.300 -0.005 0.000 1.112 251 D CA 0.719 54.712 54.000 -0.012 0.000 0.834 251 D CB 1.066 41.860 40.800 -0.010 0.000 0.953 251 D HN 0.542 nan 8.370 nan 0.000 0.505 252 G N 2.312 111.108 108.800 -0.006 0.000 2.196 252 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.268 252 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.268 252 G C 0.591 175.493 174.900 0.003 0.000 0.975 252 G CA 1.052 46.154 45.100 0.004 0.000 0.648 252 G HN 0.563 nan 8.290 nan 0.000 0.538 253 R N -2.161 118.336 120.500 -0.004 0.000 2.888 253 R HA 0.407 4.745 4.340 -0.003 0.000 0.277 253 R C -1.604 174.691 176.300 -0.009 0.000 0.981 253 R CA -0.051 56.048 56.100 -0.002 0.000 0.841 253 R CB 0.038 30.344 30.300 0.009 0.000 1.405 253 R HN 0.526 nan 8.270 nan 0.000 0.472 254 V N 2.623 122.532 119.914 -0.007 0.000 2.368 254 V HA 0.325 4.443 4.120 -0.003 0.000 0.266 254 V C 0.454 176.549 176.094 0.001 0.000 1.045 254 V CA -0.776 61.515 62.300 -0.015 0.000 0.899 254 V CB 0.909 32.713 31.823 -0.032 0.000 1.006 254 V HN 0.382 nan 8.190 nan 0.000 0.470 255 I N 6.366 126.935 120.570 -0.000 0.000 2.294 255 I HA 0.354 4.522 4.170 -0.003 0.000 0.295 255 I C 0.674 176.800 176.117 0.015 0.000 1.098 255 I CA 0.300 61.610 61.300 0.017 0.000 1.277 255 I CB -0.081 37.925 38.000 0.011 0.000 1.434 255 I HN 0.542 nan 8.210 nan 0.000 0.498 256 R N 3.552 124.074 120.500 0.037 0.000 2.532 256 R HA 0.567 4.905 4.340 -0.003 0.000 0.295 256 R C 0.439 176.798 176.300 0.097 0.000 0.968 256 R CA -0.677 55.440 56.100 0.027 0.000 0.916 256 R CB 1.954 32.225 30.300 -0.049 0.000 1.124 256 R HN 0.711 nan 8.270 nan 0.000 0.463 257 G N 2.591 111.436 108.800 0.075 0.000 2.457 257 G HA2 0.140 4.098 3.960 -0.003 0.000 0.316 257 G HA3 0.140 4.098 3.960 -0.003 0.000 0.316 257 G C -1.076 173.921 174.900 0.161 0.000 1.030 257 G CA -0.124 45.035 45.100 0.099 0.000 1.073 257 G HN 0.539 nan 8.290 nan 0.000 0.430 258 Y N 4.567 124.933 120.300 0.111 0.000 2.326 258 Y HA 0.539 5.089 4.550 -0.001 0.000 0.337 258 Y C 0.669 176.613 175.900 0.073 0.000 1.023 258 Y CA -1.334 56.853 58.100 0.145 0.000 1.143 258 Y CB 0.706 39.316 38.460 0.251 0.000 1.183 258 Y HN 0.403 nan 8.280 nan 0.000 0.485 259 I N 3.683 123.952 120.570 -0.503 0.000 3.398 259 I HA 0.110 4.278 4.170 -0.003 0.000 0.187 259 I C 1.352 176.859 176.117 -1.017 0.000 1.033 259 I CA 0.903 61.879 61.300 -0.540 0.000 1.405 259 I CB -0.247 37.600 38.000 -0.254 0.000 1.264 259 I HN 0.880 nan 8.210 nan 0.000 0.421 260 G N 1.115 109.508 108.800 -0.678 0.000 5.310 260 G HA2 0.284 4.242 3.960 -0.003 0.000 0.203 260 G HA3 0.284 4.242 3.960 -0.003 0.000 0.203 260 G C -0.283 174.578 174.900 -0.064 0.000 0.800 260 G CA -0.183 44.657 45.100 -0.433 0.000 0.754 260 G HN 0.257 nan 8.290 nan 0.000 0.308 261 I N -2.039 118.537 120.570 0.010 0.000 2.994 261 I HA 0.926 5.094 4.170 -0.003 0.000 0.306 261 I C -0.147 176.048 176.117 0.131 0.000 1.195 261 I CA -1.470 59.871 61.300 0.069 0.000 1.001 261 I CB 1.458 39.469 38.000 0.020 0.000 1.244 261 I HN 0.063 nan 8.210 nan 0.000 0.437 262 G N 0.761 109.619 108.800 0.097 0.000 2.569 262 G HA2 0.810 4.768 3.960 -0.003 0.000 0.300 262 G HA3 0.810 4.768 3.960 -0.003 0.000 0.300 262 G C -0.865 174.069 174.900 0.057 0.000 1.269 262 G CA -0.521 44.633 45.100 0.091 0.000 0.959 262 G HN 1.156 nan 8.290 nan 0.000 0.478 283 V N 2.129 122.047 119.914 0.005 0.000 2.971 283 V HA 0.695 4.814 4.120 -0.003 0.000 0.309 283 V C -0.900 175.199 176.094 0.008 0.000 1.130 283 V CA -0.716 61.587 62.300 0.006 0.000 0.964 283 V CB 2.910 34.737 31.823 0.006 0.000 1.029 283 V HN 0.183 nan 8.190 nan 0.000 0.427 284 V N 3.694 123.612 119.914 0.007 0.000 2.540 284 V HA 0.839 4.957 4.120 -0.003 0.000 0.302 284 V C -0.704 175.397 176.094 0.011 0.000 1.035 284 V CA -0.434 61.872 62.300 0.010 0.000 0.873 284 V CB 1.701 33.527 31.823 0.006 0.000 0.992 284 V HN 1.234 nan 8.190 nan 0.000 0.428 285 N N 2.843 121.552 118.700 0.015 0.000 4.851 285 N HA 0.251 4.989 4.740 -0.003 0.000 0.190 285 N C -1.647 173.875 175.510 0.019 0.000 1.101 285 N CA -0.800 52.259 53.050 0.015 0.000 0.958 285 N CB 1.014 39.508 38.487 0.011 0.000 1.570 285 N HN 0.406 nan 8.380 nan 0.000 0.601 286 E N 0.005 120.216 120.200 0.019 0.000 2.336 286 E HA 0.409 4.757 4.350 -0.003 0.000 0.267 286 E C 0.274 176.883 176.600 0.015 0.000 0.906 286 E CA -0.740 55.672 56.400 0.021 0.000 0.781 286 E CB 2.400 32.116 29.700 0.027 0.000 1.261 286 E HN 0.567 nan 8.360 nan 0.000 0.436 287 V N -0.989 118.934 119.914 0.014 0.000 3.623 287 V HA 0.171 4.289 4.120 -0.003 0.000 0.271 287 V C 0.436 176.536 176.094 0.009 0.000 1.248 287 V CA 0.512 62.818 62.300 0.010 0.000 1.156 287 V CB -0.471 31.358 31.823 0.010 0.000 0.870 287 V HN 0.437 nan 8.190 nan 0.000 0.453 288 S N -1.575 114.132 115.700 0.011 0.000 2.588 288 S HA 0.751 5.219 4.470 -0.003 0.000 0.275 288 S C -3.111 171.497 174.600 0.013 0.000 1.130 288 S CA -1.544 56.661 58.200 0.010 0.000 0.855 288 S CB 1.354 64.558 63.200 0.007 0.000 1.116 288 S HN 0.112 nan 8.310 nan 0.000 0.472 289 P HA 0.083 nan 4.420 nan 0.000 0.269 289 P C -0.739 176.576 177.300 0.025 0.000 1.185 289 P CA 0.415 63.524 63.100 0.015 0.000 0.769 289 P CB 0.253 31.959 31.700 0.010 0.000 0.809 290 D N 0.039 120.456 120.400 0.029 0.000 2.326 290 D HA 0.351 4.989 4.640 -0.003 0.000 0.251 290 D C 0.638 176.971 176.300 0.055 0.000 1.023 290 D CA -0.240 53.787 54.000 0.045 0.000 0.966 290 D CB 1.159 41.978 40.800 0.031 0.000 1.156 290 D HN 0.341 nan 8.370 nan 0.000 0.494 291 G N 0.176 109.032 108.800 0.094 0.000 2.539 291 G HA2 0.282 4.240 3.960 -0.003 0.000 0.258 291 G HA3 0.282 4.240 3.960 -0.003 0.000 0.258 291 G C -1.778 173.150 174.900 0.046 0.000 1.202 291 G CA -0.878 44.290 45.100 0.112 0.000 0.851 291 G HN 0.235 nan 8.290 nan 0.000 0.556 292 P HA 0.047 nan 4.420 nan 0.000 0.230 292 P C 1.290 178.584 177.300 -0.011 0.000 1.158 292 P CA 1.076 64.184 63.100 0.014 0.000 0.769 292 P CB 0.440 32.152 31.700 0.020 0.000 0.807 293 A N -0.574 122.225 122.820 -0.035 0.000 2.359 293 A HA 0.449 4.767 4.320 -0.003 0.000 0.240 293 A C 1.621 179.134 177.584 -0.118 0.000 1.306 293 A CA 0.597 52.579 52.037 -0.092 0.000 0.898 293 A CB -0.856 18.044 19.000 -0.167 0.000 0.956 293 A HN 0.167 nan 8.150 nan 0.000 0.497 294 A N 0.308 123.082 122.820 -0.076 0.000 2.431 294 A HA 0.163 4.481 4.320 -0.003 0.000 0.239 294 A C 0.856 178.415 177.584 -0.042 0.000 1.230 294 A CA 0.350 52.347 52.037 -0.066 0.000 0.928 294 A CB -0.351 18.620 19.000 -0.049 0.000 1.006 294 A HN 0.603 nan 8.150 nan 0.000 0.520 295 N N -0.414 118.266 118.700 -0.034 0.000 2.575 295 N HA 0.438 5.176 4.740 -0.003 0.000 0.275 295 N C 0.551 176.047 175.510 -0.024 0.000 1.202 295 N CA 0.561 53.597 53.050 -0.023 0.000 0.945 295 N CB 0.517 38.995 38.487 -0.016 0.000 1.247 295 N HN 0.124 nan 8.380 nan 0.000 0.510 296 A N -0.824 121.978 122.820 -0.031 0.000 2.085 296 A HA 0.584 4.902 4.320 -0.003 0.000 0.208 296 A C 1.445 179.015 177.584 -0.024 0.000 1.191 296 A CA 0.502 52.523 52.037 -0.028 0.000 0.799 296 A CB 0.141 19.120 19.000 -0.036 0.000 0.877 296 A HN 0.509 nan 8.150 nan 0.000 0.473 297 G N -0.239 108.546 108.800 -0.024 0.000 4.782 297 G HA2 0.294 4.252 3.960 -0.003 0.000 0.221 297 G HA3 0.294 4.252 3.960 -0.003 0.000 0.221 297 G C -0.084 174.805 174.900 -0.019 0.000 0.706 297 G CA 0.168 45.256 45.100 -0.020 0.000 1.108 297 G HN 0.621 nan 8.290 nan 0.000 0.722 298 I N -3.175 117.383 120.570 -0.021 0.000 3.067 298 I HA 0.773 4.941 4.170 -0.003 0.000 0.312 298 I C -0.381 175.727 176.117 -0.015 0.000 1.073 298 I CA -1.397 59.892 61.300 -0.019 0.000 1.016 298 I CB 1.601 39.587 38.000 -0.024 0.000 1.227 298 I HN -0.231 nan 8.210 nan 0.000 0.456 299 Q N 1.031 120.824 119.800 -0.012 0.000 2.166 299 Q HA 0.306 4.644 4.340 -0.003 0.000 0.226 299 Q C 0.771 176.766 176.000 -0.007 0.000 0.989 299 Q CA -0.620 55.178 55.803 -0.009 0.000 0.966 299 Q CB 2.186 30.920 28.738 -0.007 0.000 1.173 299 Q HN 0.688 nan 8.270 nan 0.000 0.509 300 V N 0.923 120.835 119.914 -0.005 0.000 2.244 300 V HA -0.169 3.949 4.120 -0.003 0.000 0.235 300 V C 0.018 176.111 176.094 -0.001 0.000 1.026 300 V CA 1.624 63.922 62.300 -0.002 0.000 0.990 300 V CB -0.063 31.759 31.823 -0.001 0.000 0.640 300 V HN 0.774 nan 8.190 nan 0.000 0.463 301 N N 1.376 120.076 118.700 0.000 0.000 2.446 301 N HA 0.467 5.205 4.740 -0.003 0.000 0.265 301 N C -1.670 173.841 175.510 0.001 0.000 0.975 301 N CA -0.123 52.928 53.050 0.002 0.000 0.928 301 N CB 1.042 39.531 38.487 0.003 0.000 1.160 301 N HN 0.777 nan 8.380 nan 0.000 0.495 302 D N 0.967 121.368 120.400 0.000 0.000 2.893 302 D HA 0.116 4.754 4.640 -0.003 0.000 0.346 302 D C -1.106 175.194 176.300 -0.000 0.000 1.402 302 D CA -0.617 53.383 54.000 -0.000 0.000 0.815 302 D CB 0.740 41.538 40.800 -0.002 0.000 1.403 302 D HN 0.297 nan 8.370 nan 0.000 0.484 303 L N -1.510 119.712 121.223 -0.001 0.000 2.332 303 L HA 0.860 5.198 4.340 -0.003 0.000 0.269 303 L C -0.350 176.518 176.870 -0.003 0.000 1.016 303 L CA -1.005 53.834 54.840 -0.001 0.000 0.809 303 L CB 1.806 43.865 42.059 -0.001 0.000 1.280 303 L HN 0.578 nan 8.230 nan 0.000 0.447 304 I N 0.632 121.200 120.570 -0.004 0.000 3.145 304 I HA 0.469 4.637 4.170 -0.003 0.000 0.313 304 I C -0.300 175.813 176.117 -0.006 0.000 1.122 304 I CA -0.853 60.444 61.300 -0.006 0.000 0.987 304 I CB 2.264 40.259 38.000 -0.008 0.000 1.236 304 I HN 0.872 nan 8.210 nan 0.000 0.453 305 I N 0.394 120.960 120.570 -0.007 0.000 3.780 305 I HA 0.278 4.446 4.170 -0.003 0.000 0.271 305 I C 0.379 176.491 176.117 -0.008 0.000 0.736 305 I CA 0.093 61.389 61.300 -0.007 0.000 2.760 305 I CB -0.832 37.164 38.000 -0.006 0.000 1.523 305 I HN 0.528 nan 8.210 nan 0.000 0.513 306 S N 2.795 118.490 115.700 -0.008 0.000 2.465 306 S HA 0.560 5.028 4.470 -0.003 0.000 0.280 306 S C -0.240 174.354 174.600 -0.011 0.000 1.232 306 S CA -0.407 57.787 58.200 -0.009 0.000 1.066 306 S CB 0.273 63.468 63.200 -0.008 0.000 0.929 306 S HN 0.323 nan 8.310 nan 0.000 0.494 307 V N 3.209 123.116 119.914 -0.012 0.000 2.380 307 V HA 0.398 4.516 4.120 -0.003 0.000 0.286 307 V C -0.050 176.035 176.094 -0.014 0.000 1.015 307 V CA -0.568 61.724 62.300 -0.014 0.000 0.834 307 V CB 0.440 32.253 31.823 -0.016 0.000 1.009 307 V HN 1.096 nan 8.190 nan 0.000 0.428 308 D N 4.482 124.874 120.400 -0.014 0.000 2.739 308 D HA -0.191 4.447 4.640 -0.003 0.000 0.240 308 D C 0.493 176.786 176.300 -0.012 0.000 1.114 308 D CA 1.043 55.035 54.000 -0.013 0.000 0.695 308 D CB -0.900 39.891 40.800 -0.014 0.000 1.078 308 D HN 0.859 nan 8.370 nan 0.000 0.434 309 N N -1.144 117.549 118.700 -0.011 0.000 2.783 309 N HA -0.227 4.511 4.740 -0.003 0.000 0.247 309 N C -0.639 174.865 175.510 -0.010 0.000 1.089 309 N CA 1.319 54.363 53.050 -0.010 0.000 0.690 309 N CB -0.776 37.706 38.487 -0.009 0.000 0.991 309 N HN 0.510 nan 8.380 nan 0.000 0.552 310 K N 0.267 120.661 120.400 -0.010 0.000 2.571 310 K HA 0.327 4.645 4.320 -0.003 0.000 0.252 310 K C -2.672 173.923 176.600 -0.010 0.000 0.956 310 K CA -1.139 55.142 56.287 -0.010 0.000 0.822 310 K CB 2.105 34.598 32.500 -0.012 0.000 1.286 310 K HN -0.201 nan 8.250 nan 0.000 0.439 311 P HA 0.161 nan 4.420 nan 0.000 0.271 311 P C -0.610 176.685 177.300 -0.008 0.000 1.220 311 P CA -0.280 62.816 63.100 -0.007 0.000 0.768 311 P CB 1.257 32.953 31.700 -0.006 0.000 0.848 319 M N 2.755 122.347 119.600 -0.014 0.000 2.101 319 M HA 0.067 4.545 4.480 -0.003 0.000 0.259 319 M C 1.507 177.792 176.300 -0.025 0.000 1.083 319 M CA 2.040 57.331 55.300 -0.014 0.000 1.114 319 M CB -0.615 31.974 32.600 -0.018 0.000 1.281 319 M HN 0.045 nan 8.290 nan 0.000 0.422 320 D N -0.443 119.934 120.400 -0.038 0.000 2.239 320 D HA -0.220 4.418 4.640 -0.003 0.000 0.202 320 D C 1.885 178.161 176.300 -0.040 0.000 0.993 320 D CA 1.376 55.346 54.000 -0.050 0.000 0.874 320 D CB -0.241 40.525 40.800 -0.058 0.000 0.922 320 D HN 0.486 nan 8.370 nan 0.000 0.464 321 Q N 0.244 120.026 119.800 -0.030 0.000 2.119 321 Q HA -0.057 4.281 4.340 -0.003 0.000 0.201 321 Q C 2.469 178.457 176.000 -0.020 0.000 0.972 321 Q CA 0.324 56.111 55.803 -0.026 0.000 0.847 321 Q CB -0.392 28.333 28.738 -0.022 0.000 0.903 321 Q HN 0.189 nan 8.270 nan 0.000 0.433 322 V N 0.365 120.270 119.914 -0.015 0.000 2.427 322 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 322 V C 2.036 178.132 176.094 0.002 0.000 1.051 322 V CA 1.753 64.049 62.300 -0.006 0.000 1.048 322 V CB -0.983 30.842 31.823 0.004 0.000 0.666 322 V HN 0.383 nan 8.190 nan 0.000 0.456 323 A N -0.161 122.655 122.820 -0.008 0.000 2.016 323 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 323 A C 2.084 179.657 177.584 -0.018 0.000 1.162 323 A CA 1.295 53.325 52.037 -0.012 0.000 0.662 323 A CB -0.335 18.629 19.000 -0.059 0.000 0.812 323 A HN 0.491 nan 8.150 nan 0.000 0.450 324 E N -0.170 120.014 120.200 -0.026 0.000 2.516 324 E HA 0.069 4.417 4.350 -0.003 0.000 0.199 324 E C 0.031 176.620 176.600 -0.018 0.000 1.069 324 E CA 0.087 56.471 56.400 -0.028 0.000 0.876 324 E CB -0.379 29.301 29.700 -0.034 0.000 0.843 324 E HN 0.615 nan 8.360 nan 0.000 0.530 325 I N 1.615 122.180 120.570 -0.010 0.000 2.353 325 I HA 0.215 4.383 4.170 -0.003 0.000 0.293 325 I C 0.630 176.748 176.117 0.002 0.000 0.992 325 I CA -0.859 60.437 61.300 -0.006 0.000 1.268 325 I CB 1.196 39.191 38.000 -0.008 0.000 1.387 325 I HN -0.056 nan 8.210 nan 0.000 0.478 326 R N 7.379 127.880 120.500 0.000 0.000 2.590 326 R HA 0.228 4.566 4.340 -0.003 0.000 0.274 326 R C -2.434 173.873 176.300 0.011 0.000 1.061 326 R CA -1.085 55.019 56.100 0.006 0.000 1.081 326 R CB 0.540 30.841 30.300 0.002 0.000 0.984 326 R HN 0.237 nan 8.270 nan 0.000 0.448 327 P HA 0.093 nan 4.420 nan 0.000 0.271 327 P C 0.031 177.339 177.300 0.013 0.000 1.216 327 P CA 0.777 63.892 63.100 0.024 0.000 0.771 327 P CB 1.158 32.882 31.700 0.040 0.000 0.864 328 G N 1.536 110.340 108.800 0.006 0.000 2.279 328 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.223 328 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.223 328 G C 0.422 175.319 174.900 -0.004 0.000 1.015 328 G CA -0.164 44.937 45.100 0.001 0.000 0.621 328 G HN 0.560 nan 8.290 nan 0.000 0.506 329 S N 0.111 115.808 115.700 -0.005 0.000 2.568 329 S HA 0.431 4.899 4.470 -0.003 0.000 0.282 329 S C 0.581 175.173 174.600 -0.012 0.000 1.338 329 S CA 0.077 58.272 58.200 -0.008 0.000 1.045 329 S CB 1.874 65.069 63.200 -0.008 0.000 0.873 329 S HN 0.828 nan 8.310 nan 0.000 0.516 330 V N 4.191 124.098 119.914 -0.012 0.000 2.353 330 V HA 0.326 4.444 4.120 -0.003 0.000 0.264 330 V C 0.030 176.115 176.094 -0.016 0.000 1.049 330 V CA -0.241 62.050 62.300 -0.014 0.000 0.896 330 V CB 0.183 31.998 31.823 -0.012 0.000 1.025 330 V HN 0.739 nan 8.190 nan 0.000 0.475 331 I N 8.156 128.714 120.570 -0.020 0.000 2.339 331 I HA 0.477 4.645 4.170 -0.003 0.000 0.290 331 I C -2.137 173.968 176.117 -0.020 0.000 0.994 331 I CA -2.598 58.690 61.300 -0.020 0.000 1.191 331 I CB 2.569 40.556 38.000 -0.023 0.000 1.343 331 I HN 0.426 nan 8.210 nan 0.000 0.458 332 P HA 0.055 nan 4.420 nan 0.000 0.275 332 P C -0.724 176.566 177.300 -0.017 0.000 1.276 332 P CA 0.029 63.120 63.100 -0.016 0.000 0.782 332 P CB 0.687 32.379 31.700 -0.013 0.000 0.851 333 V N 3.018 122.922 119.914 -0.018 0.000 2.417 333 V HA 0.523 4.641 4.120 -0.003 0.000 0.291 333 V C -0.211 175.874 176.094 -0.015 0.000 1.024 333 V CA -0.878 61.411 62.300 -0.019 0.000 0.861 333 V CB 1.794 33.603 31.823 -0.024 0.000 0.985 333 V HN 0.157 nan 8.190 nan 0.000 0.436 334 V N 4.962 124.868 119.914 -0.013 0.000 2.459 334 V HA 0.708 4.826 4.120 -0.003 0.000 0.295 334 V C 0.544 176.632 176.094 -0.010 0.000 1.029 334 V CA -0.395 61.898 62.300 -0.011 0.000 0.874 334 V CB 1.108 32.926 31.823 -0.009 0.000 0.985 334 V HN 1.156 nan 8.190 nan 0.000 0.438 345 Q N 0.856 120.647 119.800 -0.016 0.000 2.320 345 Q HA 0.711 5.049 4.340 -0.003 0.000 0.272 345 Q C -1.278 174.708 176.000 -0.022 0.000 1.023 345 Q CA -0.639 55.153 55.803 -0.018 0.000 0.855 345 Q CB 3.951 32.680 28.738 -0.015 0.000 1.367 345 Q HN 0.109 nan 8.270 nan 0.000 0.406 346 V N 0.549 120.447 119.914 -0.027 0.000 3.113 346 V HA 0.667 4.785 4.120 -0.003 0.000 0.316 346 V C -0.261 175.813 176.094 -0.033 0.000 1.125 346 V CA -0.771 61.508 62.300 -0.035 0.000 1.026 346 V CB 2.244 34.038 31.823 -0.048 0.000 1.080 346 V HN 0.932 nan 8.190 nan 0.000 0.444 347 T N -0.223 114.308 114.554 -0.038 0.000 2.833 347 T HA 0.681 5.029 4.350 -0.003 0.000 0.297 347 T C -0.672 174.003 174.700 -0.041 0.000 1.015 347 T CA -0.445 61.637 62.100 -0.031 0.000 0.963 347 T CB 0.564 69.418 68.868 -0.022 0.000 0.955 347 T HN 0.237 nan 8.240 nan 0.000 0.449 348 I N 3.093 123.642 120.570 -0.034 0.000 2.683 348 I HA 0.116 4.284 4.170 -0.003 0.000 0.286 348 I C 0.792 176.904 176.117 -0.009 0.000 1.175 348 I CA 0.541 61.821 61.300 -0.034 0.000 1.429 348 I CB 0.165 38.157 38.000 -0.013 0.000 1.371 348 I HN 0.600 nan 8.210 nan 0.000 0.569 349 Q N 5.166 124.963 119.800 -0.004 0.000 2.333 349 Q HA 0.296 4.634 4.340 -0.003 0.000 0.268 349 Q C -0.411 175.686 176.000 0.162 0.000 1.007 349 Q CA -0.867 54.973 55.803 0.061 0.000 0.810 349 Q CB 1.758 30.530 28.738 0.057 0.000 1.264 349 Q HN 0.530 nan 8.270 nan 0.000 0.452 350 E N 1.869 122.150 120.200 0.134 0.000 2.708 350 E HA -0.194 4.154 4.350 -0.003 0.000 0.260 350 E C -1.006 175.734 176.600 0.233 0.000 0.937 350 E CA 0.201 56.699 56.400 0.163 0.000 0.953 350 E CB 0.420 30.180 29.700 0.100 0.000 0.915 350 E HN 0.438 nan 8.360 nan 0.000 0.487 351 Y N 6.970 127.339 120.300 0.115 0.000 2.815 351 Y HA -0.010 4.538 4.550 -0.004 0.000 0.346 351 Y C -1.645 174.222 175.900 -0.056 0.000 1.267 351 Y CA -1.426 56.687 58.100 0.022 0.000 1.604 351 Y CB 0.141 38.600 38.460 -0.002 0.000 1.218 351 Y HN 0.463 nan 8.280 nan 0.000 0.527 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 62.914 63.100 -0.311 0.000 0.800 352 P CB 0.000 31.508 31.700 -0.320 0.000 0.726