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 1yj8_1_B DATA FIRST_RESID 10 DATA SEQUENCE YRNLFDKLKD GPLKISILGS GNWASAISKV VGTNAKNNYL FENEVRMWIR DATA SEQUENCE DEFXXXERMV DIINNKHENT KYLKGVPLPH NIVAHSDLAS VINDADLLIF DATA SEQUENCE IVPCQYLESV LASIKEXXXI KIASHAKAIS LTKGFIVKKN QMKLCSNYIS DATA SEQUENCE DFLNIPCSAL SGANIAMDVA MENFSEATIG GNDKDSLVIW QRVFDLPYFK DATA SEQUENCE INCVNETIEV EICGALKNII TLACGFCDGL NLPTNSKSAI IRNGINEMIL DATA SEQUENCE FGKVFFQKFN ENILLESCGF ADIITSFLAG RNAKCSAEFI KSTPKKTWEE DATA SEQUENCE LENEILKGQK LQGTVTLKYV YHMIKEKNMT NEFPLFTVLH KISFENEDPS DATA SEQUENCE SLLKTFMNNK INQ 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.879 175.900 -0.034 0.000 1.272 10 Y CA 0.000 58.009 58.100 -0.151 0.000 1.940 10 Y CB 0.000 38.156 38.460 -0.506 0.000 1.050 11 R N 1.268 121.856 120.500 0.147 0.000 2.334 11 R HA 0.226 4.566 4.340 0.000 0.000 0.212 11 R C -0.325 176.064 176.300 0.148 0.000 0.897 11 R CA 0.405 56.584 56.100 0.131 0.000 1.056 11 R CB 0.379 30.729 30.300 0.084 0.000 1.046 11 R HN 0.792 nan 8.270 nan 0.000 0.513 12 N N -2.137 116.655 118.700 0.153 0.000 3.106 12 N HA 0.103 4.843 4.740 0.000 0.000 0.253 12 N C 0.138 175.712 175.510 0.107 0.000 1.506 12 N CA -0.791 52.350 53.050 0.152 0.000 0.876 12 N CB 0.330 38.914 38.487 0.162 0.000 1.452 12 N HN -0.273 nan 8.380 nan 0.000 0.542 13 L N -0.970 120.296 121.223 0.072 0.000 2.141 13 L HA 0.053 4.393 4.340 0.000 0.000 0.209 13 L C 1.257 178.023 176.870 -0.174 0.000 1.094 13 L CA 1.294 56.091 54.840 -0.073 0.000 0.763 13 L CB -0.484 41.470 42.059 -0.175 0.000 0.908 13 L HN 0.465 nan 8.230 nan 0.000 0.437 14 F N 0.386 120.309 119.950 -0.045 0.000 2.206 14 F HA -0.179 4.348 4.527 0.000 0.000 0.298 14 F C 2.206 177.976 175.800 -0.049 0.000 1.090 14 F CA 1.166 59.139 58.000 -0.047 0.000 1.323 14 F CB -0.321 38.666 39.000 -0.021 0.000 1.028 14 F HN 0.094 nan 8.300 nan 0.000 0.492 15 D N 0.088 120.577 120.400 0.148 0.000 2.123 15 D HA -0.192 4.448 4.640 0.000 0.000 0.196 15 D C 2.143 178.438 176.300 -0.008 0.000 0.992 15 D CA 1.239 55.316 54.000 0.128 0.000 0.833 15 D CB -0.255 40.661 40.800 0.193 0.000 0.954 15 D HN 0.037 nan 8.370 nan 0.000 0.455 16 K N 0.503 120.685 120.400 -0.364 0.000 2.155 16 K HA 0.043 4.363 4.320 0.000 0.000 0.203 16 K C 1.960 178.304 176.600 -0.427 0.000 1.052 16 K CA 0.596 56.358 56.287 -0.874 0.000 0.948 16 K CB -0.437 31.494 32.500 -0.947 0.000 0.728 16 K HN 0.120 nan 8.250 nan 0.000 0.448 17 L N 0.694 121.759 121.223 -0.264 0.000 2.275 17 L HA -0.100 4.240 4.340 0.000 0.000 0.215 17 L C 2.448 179.254 176.870 -0.106 0.000 1.119 17 L CA 1.054 55.771 54.840 -0.206 0.000 0.790 17 L CB -0.308 41.602 42.059 -0.247 0.000 0.919 17 L HN 0.261 nan 8.230 nan 0.000 0.443 18 K N 0.196 120.573 120.400 -0.040 0.000 2.032 18 K HA -0.216 4.104 4.320 0.000 0.000 0.209 18 K C 1.317 177.920 176.600 0.005 0.000 1.048 18 K CA 1.921 58.220 56.287 0.019 0.000 0.927 18 K CB 0.073 32.613 32.500 0.067 0.000 0.712 18 K HN 0.236 nan 8.250 nan 0.000 0.441 19 D N -0.698 119.699 120.400 -0.006 0.000 2.323 19 D HA 0.108 4.748 4.640 0.000 0.000 0.209 19 D C 0.652 176.927 176.300 -0.043 0.000 0.973 19 D CA 0.947 54.954 54.000 0.012 0.000 0.874 19 D CB 0.855 41.712 40.800 0.094 0.000 0.930 19 D HN 0.450 nan 8.370 nan 0.000 0.521 20 G N -0.364 108.373 108.800 -0.105 0.000 2.324 20 G HA2 0.223 4.183 3.960 0.000 0.000 0.293 20 G HA3 0.223 4.183 3.960 0.000 0.000 0.293 20 G C -2.988 171.792 174.900 -0.200 0.000 1.297 20 G CA -1.003 44.014 45.100 -0.139 0.000 0.853 20 G HN -0.237 nan 8.290 nan 0.000 0.535 21 P HA 0.391 nan 4.420 nan 0.000 0.272 21 P C 0.024 177.236 177.300 -0.147 0.000 1.223 21 P CA -0.237 62.716 63.100 -0.245 0.000 0.784 21 P CB 0.859 32.398 31.700 -0.269 0.000 0.923 22 L N 1.914 123.080 121.223 -0.096 0.000 2.380 22 L HA 0.210 4.551 4.340 0.000 0.000 0.273 22 L C 0.996 177.857 176.870 -0.014 0.000 1.138 22 L CA -0.251 54.562 54.840 -0.044 0.000 0.832 22 L CB -0.097 41.963 42.059 0.001 0.000 1.124 22 L HN 0.253 nan 8.230 nan 0.000 0.454 23 K N 3.799 124.167 120.400 -0.053 0.000 2.276 23 K HA 0.470 4.790 4.320 0.000 0.000 0.285 23 K C -0.619 175.925 176.600 -0.093 0.000 1.062 23 K CA 0.075 56.327 56.287 -0.060 0.000 0.918 23 K CB 0.774 33.244 32.500 -0.051 0.000 1.055 23 K HN 0.363 nan 8.250 nan 0.000 0.477 24 I N 1.596 122.095 120.570 -0.117 0.000 2.385 24 I HA 0.248 4.419 4.170 0.000 0.000 0.294 24 I C -0.095 175.962 176.117 -0.101 0.000 0.988 24 I CA -0.358 60.853 61.300 -0.148 0.000 1.265 24 I CB 1.809 39.656 38.000 -0.255 0.000 1.388 24 I HN 0.424 nan 8.210 nan 0.000 0.480 25 S N 6.052 121.704 115.700 -0.081 0.000 2.547 25 S HA 0.636 5.106 4.470 0.000 0.000 0.281 25 S C -0.557 173.988 174.600 -0.092 0.000 1.118 25 S CA -0.511 57.641 58.200 -0.081 0.000 0.947 25 S CB 1.660 64.804 63.200 -0.094 0.000 1.053 25 S HN 0.339 nan 8.310 nan 0.000 0.482 26 I N 3.210 123.731 120.570 -0.081 0.000 2.441 26 I HA 0.448 4.618 4.170 0.000 0.000 0.295 26 I C -0.996 175.084 176.117 -0.062 0.000 0.994 26 I CA -0.650 60.598 61.300 -0.088 0.000 1.144 26 I CB 1.343 39.294 38.000 -0.082 0.000 1.314 26 I HN 0.331 nan 8.210 nan 0.000 0.445 27 L N 5.895 127.058 121.223 -0.101 0.000 2.305 27 L HA 0.862 5.202 4.340 0.000 0.000 0.284 27 L C 0.185 177.115 176.870 0.100 0.000 1.013 27 L CA -0.396 54.469 54.840 0.042 0.000 0.819 27 L CB 1.514 43.453 42.059 -0.201 0.000 1.227 27 L HN 0.867 nan 8.230 nan 0.000 0.417 28 G N 1.566 110.442 108.800 0.127 0.000 2.362 28 G HA2 0.109 4.069 3.960 0.000 0.000 0.656 28 G HA3 0.109 4.069 3.960 0.000 0.000 0.656 28 G C -0.320 174.468 174.900 -0.188 0.000 1.376 28 G CA -0.161 44.927 45.100 -0.020 0.000 0.971 28 G HN 0.673 nan 8.290 nan 0.000 0.636 29 S N -0.912 114.625 115.700 -0.272 0.000 3.053 29 S HA 0.592 5.062 4.470 0.000 0.000 0.255 29 S C 1.087 175.367 174.600 -0.534 0.000 0.976 29 S CA 0.899 58.873 58.200 -0.376 0.000 1.159 29 S CB 0.386 63.309 63.200 -0.462 0.000 1.110 29 S HN 2.028 nan 8.310 nan 0.000 0.633 30 G N 2.868 111.429 108.800 -0.398 0.000 2.570 30 G HA2 0.261 4.221 3.960 0.000 0.000 0.276 30 G HA3 0.261 4.221 3.960 0.000 0.000 0.276 30 G C 1.010 175.856 174.900 -0.091 0.000 1.346 30 G CA 0.042 44.911 45.100 -0.385 0.000 1.034 30 G HN 0.363 nan 8.290 nan 0.000 0.512 31 N N -1.102 117.690 118.700 0.153 0.000 2.120 31 N HA -0.166 4.574 4.740 0.000 0.000 0.188 31 N C 1.913 177.548 175.510 0.209 0.000 1.024 31 N CA 1.831 55.005 53.050 0.206 0.000 0.852 31 N CB -0.546 38.081 38.487 0.232 0.000 1.003 31 N HN 0.801 nan 8.380 nan 0.000 0.424 32 W N 1.390 122.693 121.300 0.005 0.000 2.381 32 W HA 0.025 4.685 4.660 0.000 0.000 0.301 32 W C 2.115 178.621 176.519 -0.021 0.000 1.205 32 W CA 1.536 58.877 57.345 -0.006 0.000 1.285 32 W CB -0.030 29.427 29.460 -0.004 0.000 1.133 32 W HN 0.208 nan 8.180 nan 0.000 0.521 33 A N 0.591 123.360 122.820 -0.084 0.000 1.908 33 A HA -0.222 4.098 4.320 0.000 0.000 0.218 33 A C 2.024 179.481 177.584 -0.211 0.000 1.181 33 A CA 2.327 54.239 52.037 -0.209 0.000 0.627 33 A CB -1.130 17.791 19.000 -0.131 0.000 0.818 33 A HN 0.310 nan 8.150 nan 0.000 0.445 34 S N -0.023 115.599 115.700 -0.130 0.000 2.368 34 S HA 0.002 4.472 4.470 0.000 0.000 0.224 34 S C 2.310 176.842 174.600 -0.113 0.000 1.029 34 S CA 1.104 59.246 58.200 -0.096 0.000 0.988 34 S CB -0.504 62.679 63.200 -0.028 0.000 0.838 34 S HN 0.807 nan 8.310 nan 0.000 0.462 35 A N 1.728 124.478 122.820 -0.117 0.000 1.933 35 A HA -0.044 4.276 4.320 0.000 0.000 0.218 35 A C 2.004 179.402 177.584 -0.309 0.000 1.175 35 A CA 1.095 53.049 52.037 -0.139 0.000 0.628 35 A CB -0.560 18.427 19.000 -0.022 0.000 0.814 35 A HN 0.404 nan 8.150 nan 0.000 0.444 36 I N 0.843 121.100 120.570 -0.521 0.000 2.353 36 I HA -0.165 4.005 4.170 0.000 0.000 0.248 36 I C 2.844 178.791 176.117 -0.283 0.000 1.119 36 I CA 1.830 62.810 61.300 -0.532 0.000 1.417 36 I CB -1.232 36.356 38.000 -0.686 0.000 1.078 36 I HN 0.553 nan 8.210 nan 0.000 0.421 37 S N 0.770 116.337 115.700 -0.221 0.000 2.400 37 S HA -0.265 4.205 4.470 0.000 0.000 0.232 37 S C 2.084 176.616 174.600 -0.113 0.000 1.025 37 S CA 1.331 59.442 58.200 -0.148 0.000 0.993 37 S CB -0.439 62.694 63.200 -0.113 0.000 0.808 37 S HN 0.407 nan 8.310 nan 0.000 0.478 38 K N 0.675 121.015 120.400 -0.099 0.000 2.026 38 K HA -0.048 4.272 4.320 0.000 0.000 0.208 38 K C 2.062 178.641 176.600 -0.034 0.000 1.048 38 K CA 1.649 57.913 56.287 -0.039 0.000 0.929 38 K CB -0.420 32.076 32.500 -0.005 0.000 0.713 38 K HN 0.371 nan 8.250 nan 0.000 0.439 39 V N 0.806 120.660 119.914 -0.100 0.000 2.261 39 V HA -0.227 3.893 4.120 0.000 0.000 0.246 39 V C 2.388 178.395 176.094 -0.144 0.000 1.047 39 V CA 1.539 63.760 62.300 -0.131 0.000 1.015 39 V CB -0.226 31.425 31.823 -0.287 0.000 0.642 39 V HN 0.134 nan 8.190 nan 0.000 0.446 40 V N 0.870 120.660 119.914 -0.207 0.000 2.295 40 V HA -0.165 3.955 4.120 0.000 0.000 0.246 40 V C 2.662 178.645 176.094 -0.186 0.000 1.049 40 V CA 2.167 64.294 62.300 -0.288 0.000 1.024 40 V CB -1.431 30.188 31.823 -0.340 0.000 0.648 40 V HN 0.617 nan 8.190 nan 0.000 0.447 41 G N -0.598 108.130 108.800 -0.120 0.000 2.442 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 41 G C 1.684 176.565 174.900 -0.031 0.000 1.141 41 G CA 1.622 46.682 45.100 -0.066 0.000 0.763 41 G HN 0.467 nan 8.290 nan 0.000 0.554 42 T N 1.296 115.839 114.554 -0.019 0.000 2.643 42 T HA -0.134 4.217 4.350 0.000 0.000 0.264 42 T C 2.382 177.096 174.700 0.024 0.000 1.045 42 T CA 1.293 63.404 62.100 0.017 0.000 1.155 42 T CB -0.274 68.623 68.868 0.048 0.000 0.863 42 T HN 0.206 nan 8.240 nan 0.000 0.420 43 N N 1.231 119.936 118.700 0.008 0.000 2.188 43 N HA 0.005 4.745 4.740 0.000 0.000 0.184 43 N C 2.116 177.715 175.510 0.149 0.000 1.018 43 N CA 1.173 54.267 53.050 0.072 0.000 0.858 43 N CB -0.487 38.033 38.487 0.054 0.000 0.989 43 N HN 0.400 nan 8.380 nan 0.000 0.426 44 A N 1.254 124.102 122.820 0.046 0.000 1.908 44 A HA -0.193 4.127 4.320 0.000 0.000 0.218 44 A C 2.245 179.888 177.584 0.098 0.000 1.181 44 A CA 1.571 53.660 52.037 0.087 0.000 0.627 44 A CB -0.410 18.567 19.000 -0.039 0.000 0.818 44 A HN 0.275 nan 8.150 nan 0.000 0.445 45 K N -0.705 119.727 120.400 0.054 0.000 2.007 45 K HA -0.127 4.194 4.320 0.000 0.000 0.206 45 K C 1.646 178.278 176.600 0.054 0.000 1.047 45 K CA 1.449 57.760 56.287 0.041 0.000 0.937 45 K CB -0.164 32.350 32.500 0.022 0.000 0.718 45 K HN 0.409 nan 8.250 nan 0.000 0.438 46 N N 1.036 119.773 118.700 0.062 0.000 2.331 46 N HA -0.118 4.622 4.740 0.000 0.000 0.180 46 N C 0.266 175.813 175.510 0.063 0.000 1.019 46 N CA 0.557 53.642 53.050 0.058 0.000 0.881 46 N CB -0.259 38.262 38.487 0.058 0.000 0.972 46 N HN 0.184 nan 8.380 nan 0.000 0.435 47 N N 0.108 118.857 118.700 0.081 0.000 2.438 47 N HA -0.025 4.715 4.740 0.000 0.000 0.282 47 N C 0.295 175.784 175.510 -0.034 0.000 1.037 47 N CA -0.264 52.792 53.050 0.009 0.000 0.942 47 N CB 1.053 39.516 38.487 -0.039 0.000 1.136 47 N HN 0.039 nan 8.380 nan 0.000 0.481 48 Y N 4.161 124.362 120.300 -0.166 0.000 2.352 48 Y HA 0.026 4.576 4.550 0.000 0.000 0.292 48 Y C 1.623 177.386 175.900 -0.230 0.000 1.136 48 Y CA 1.316 59.325 58.100 -0.151 0.000 1.227 48 Y CB 0.142 38.530 38.460 -0.120 0.000 0.991 48 Y HN 0.608 nan 8.280 nan 0.000 0.545 49 L N -0.815 120.126 121.223 -0.469 0.000 2.217 49 L HA -0.083 4.257 4.340 0.000 0.000 0.211 49 L C -0.181 176.331 176.870 -0.596 0.000 1.107 49 L CA 0.251 54.688 54.840 -0.671 0.000 0.783 49 L CB -0.370 41.171 42.059 -0.864 0.000 0.919 49 L HN 0.015 nan 8.230 nan 0.000 0.442 50 F N -0.262 119.574 119.950 -0.189 0.000 2.421 50 F HA 0.351 4.878 4.527 0.000 0.000 0.337 50 F C 0.585 176.291 175.800 -0.155 0.000 1.105 50 F CA -1.883 56.014 58.000 -0.172 0.000 1.049 50 F CB 0.630 39.544 39.000 -0.142 0.000 1.139 50 F HN -0.237 nan 8.300 nan 0.000 0.479 51 E N 1.296 121.528 120.200 0.054 0.000 2.415 51 E HA 0.047 4.397 4.350 0.000 0.000 0.263 51 E C 0.711 177.320 176.600 0.016 0.000 0.995 51 E CA 0.266 56.663 56.400 -0.005 0.000 0.915 51 E CB 0.419 30.105 29.700 -0.023 0.000 0.951 51 E HN 0.532 nan 8.360 nan 0.000 0.449 52 N N 2.486 121.190 118.700 0.007 0.000 2.104 52 N HA -0.155 4.585 4.740 0.000 0.000 0.190 52 N C -0.117 175.394 175.510 0.003 0.000 1.024 52 N CA 0.914 53.971 53.050 0.012 0.000 0.853 52 N CB 0.007 38.500 38.487 0.010 0.000 1.008 52 N HN 0.537 nan 8.380 nan 0.000 0.424 53 E N 1.004 121.205 120.200 0.002 0.000 2.299 53 E HA 0.108 4.458 4.350 0.000 0.000 0.272 53 E C -1.076 175.518 176.600 -0.010 0.000 1.043 53 E CA -0.148 56.255 56.400 0.005 0.000 0.895 53 E CB 0.547 30.258 29.700 0.019 0.000 1.011 53 E HN -0.116 nan 8.360 nan 0.000 0.432 54 V N 6.564 126.469 119.914 -0.016 0.000 2.311 54 V HA 0.289 4.409 4.120 0.000 0.000 0.275 54 V C 0.180 176.271 176.094 -0.005 0.000 1.022 54 V CA -0.621 61.656 62.300 -0.038 0.000 0.830 54 V CB 0.991 32.771 31.823 -0.071 0.000 1.012 54 V HN 0.645 nan 8.190 nan 0.000 0.452 55 R N 4.361 124.865 120.500 0.006 0.000 2.438 55 R HA 0.579 4.919 4.340 0.000 0.000 0.287 55 R C -0.333 175.991 176.300 0.039 0.000 1.077 55 R CA -0.172 55.965 56.100 0.061 0.000 1.034 55 R CB 0.985 31.293 30.300 0.014 0.000 0.993 55 R HN 0.673 nan 8.270 nan 0.000 0.459 56 M N 3.422 123.072 119.600 0.084 0.000 2.197 56 M HA 0.211 4.691 4.480 0.000 0.000 0.301 56 M C -1.667 174.688 176.300 0.093 0.000 0.987 56 M CA -0.785 54.539 55.300 0.040 0.000 0.921 56 M CB 1.320 33.905 32.600 -0.025 0.000 1.569 56 M HN 0.676 nan 8.290 nan 0.000 0.431 57 W N 8.519 129.771 121.300 -0.080 0.000 2.335 57 W HA 0.587 5.247 4.660 0.000 0.000 0.306 57 W C -1.228 175.230 176.519 -0.103 0.000 1.216 57 W CA -0.566 56.731 57.345 -0.080 0.000 1.237 57 W CB 0.443 29.836 29.460 -0.112 0.000 1.243 57 W HN 0.582 nan 8.180 nan 0.000 0.493 58 I N 3.273 123.289 120.570 -0.924 0.000 2.740 58 I HA 0.611 4.781 4.170 0.000 0.000 0.303 58 I C 0.029 175.330 176.117 -1.360 0.000 1.044 58 I CA -1.572 59.134 61.300 -0.990 0.000 1.064 58 I CB 1.768 39.455 38.000 -0.521 0.000 1.249 58 I HN 0.313 nan 8.210 nan 0.000 0.433 59 R N 1.793 121.626 120.500 -1.111 0.000 2.734 59 R HA 0.061 4.401 4.340 0.000 0.000 0.266 59 R C -0.137 175.863 176.300 -0.499 0.000 1.044 59 R CA 0.114 55.754 56.100 -0.767 0.000 1.128 59 R CB 0.179 30.157 30.300 -0.538 0.000 1.010 59 R HN 0.617 nan 8.270 nan 0.000 0.461 60 D N 2.634 122.821 120.400 -0.354 0.000 2.608 60 D HA 0.026 4.667 4.640 0.000 0.000 0.224 60 D C -0.500 175.549 176.300 -0.419 0.000 1.123 60 D CA 0.199 53.990 54.000 -0.348 0.000 1.030 60 D CB -0.044 40.625 40.800 -0.217 0.000 1.093 60 D HN 0.386 nan 8.370 nan 0.000 0.497 61 E N 0.162 120.105 120.200 -0.428 0.000 2.446 61 E HA 0.534 4.884 4.350 0.000 0.000 0.251 61 E C -0.277 175.942 176.600 -0.636 0.000 1.087 61 E CA -0.725 55.481 56.400 -0.322 0.000 0.937 61 E CB 1.037 30.696 29.700 -0.068 0.000 1.254 61 E HN 0.103 nan 8.360 nan 0.000 0.479 67 R N 2.238 122.831 120.500 0.155 0.000 2.357 67 R HA 0.258 4.598 4.340 0.000 0.000 0.296 67 R C 1.424 177.630 176.300 -0.157 0.000 1.052 67 R CA -0.258 55.794 56.100 -0.081 0.000 0.988 67 R CB 0.675 30.898 30.300 -0.129 0.000 1.025 67 R HN 0.472 nan 8.270 nan 0.000 0.469 68 M N 3.881 123.328 119.600 -0.256 0.000 2.108 68 M HA -0.154 4.326 4.480 0.000 0.000 0.261 68 M C 1.341 177.530 176.300 -0.186 0.000 1.066 68 M CA 1.825 57.013 55.300 -0.187 0.000 1.107 68 M CB -0.054 32.416 32.600 -0.216 0.000 1.356 68 M HN 0.590 nan 8.290 nan 0.000 0.406 69 V N 0.572 120.354 119.914 -0.220 0.000 2.332 69 V HA -0.301 3.819 4.120 0.000 0.000 0.248 69 V C 1.902 177.888 176.094 -0.179 0.000 1.055 69 V CA 2.165 64.344 62.300 -0.201 0.000 1.038 69 V CB -1.127 30.579 31.823 -0.194 0.000 0.651 69 V HN 0.442 nan 8.190 nan 0.000 0.450 70 D N -0.179 120.128 120.400 -0.156 0.000 2.149 70 D HA -0.073 4.567 4.640 0.000 0.000 0.201 70 D C 2.193 178.399 176.300 -0.157 0.000 0.972 70 D CA 0.878 54.794 54.000 -0.141 0.000 0.835 70 D CB -0.103 40.638 40.800 -0.098 0.000 0.966 70 D HN 0.291 nan 8.370 nan 0.000 0.476 71 I N 1.229 121.717 120.570 -0.137 0.000 2.127 71 I HA -0.222 3.948 4.170 0.000 0.000 0.241 71 I C 2.573 178.576 176.117 -0.188 0.000 1.075 71 I CA 0.926 62.146 61.300 -0.132 0.000 1.334 71 I CB -0.805 37.142 38.000 -0.088 0.000 1.040 71 I HN 0.004 nan 8.210 nan 0.000 0.405 72 I N 0.839 121.300 120.570 -0.182 0.000 2.226 72 I HA -0.300 3.870 4.170 0.000 0.000 0.245 72 I C 2.236 178.158 176.117 -0.325 0.000 1.100 72 I CA 1.206 62.389 61.300 -0.195 0.000 1.374 72 I CB -0.466 37.450 38.000 -0.140 0.000 1.057 72 I HN 0.279 nan 8.210 nan 0.000 0.413 73 N N 0.853 119.368 118.700 -0.307 0.000 2.244 73 N HA -0.117 4.623 4.740 0.000 0.000 0.183 73 N C 1.428 176.579 175.510 -0.598 0.000 1.016 73 N CA 1.154 53.994 53.050 -0.349 0.000 0.866 73 N CB -0.284 38.070 38.487 -0.222 0.000 0.980 73 N HN 0.432 nan 8.380 nan 0.000 0.430 74 N N 0.611 119.008 118.700 -0.505 0.000 2.420 74 N HA 0.051 4.791 4.740 0.000 0.000 0.185 74 N C 1.268 176.495 175.510 -0.472 0.000 1.033 74 N CA 0.732 53.533 53.050 -0.414 0.000 0.879 74 N CB -0.063 38.302 38.487 -0.205 0.000 1.071 74 N HN 0.164 nan 8.380 nan 0.000 0.437 75 K N -0.025 120.159 120.400 -0.360 0.000 2.400 75 K HA 0.106 4.426 4.320 0.000 0.000 0.194 75 K C -0.586 175.903 176.600 -0.185 0.000 1.033 75 K CA 0.044 56.210 56.287 -0.202 0.000 1.021 75 K CB -0.038 32.395 32.500 -0.111 0.000 0.808 75 K HN 0.306 nan 8.250 nan 0.000 0.505 76 H N 0.902 119.847 119.070 -0.209 0.000 2.604 76 H HA -0.199 4.357 4.556 0.000 0.000 0.321 76 H C -0.647 174.600 175.328 -0.134 0.000 1.132 76 H CA 0.907 56.793 56.048 -0.269 0.000 1.129 76 H CB -1.132 28.236 29.762 -0.656 0.000 1.526 76 H HN 0.337 nan 8.280 nan 0.000 0.415 77 E N 0.550 120.731 120.200 -0.033 0.000 2.378 77 E HA 0.158 4.508 4.350 0.000 0.000 0.283 77 E C -1.219 175.368 176.600 -0.022 0.000 0.979 77 E CA -0.916 55.479 56.400 -0.008 0.000 0.795 77 E CB 1.167 30.869 29.700 0.003 0.000 1.221 77 E HN 0.225 nan 8.360 nan 0.000 0.428 78 N N 2.866 121.566 118.700 -0.001 0.000 2.719 78 N HA 0.038 4.778 4.740 0.000 0.000 0.243 78 N C 0.665 176.197 175.510 0.036 0.000 1.104 78 N CA 0.392 53.454 53.050 0.019 0.000 0.981 78 N CB 0.770 39.282 38.487 0.041 0.000 1.290 78 N HN 0.614 nan 8.380 nan 0.000 0.513 79 T N -0.184 114.378 114.554 0.013 0.000 3.007 79 T HA -0.095 4.255 4.350 0.000 0.000 0.270 79 T C 1.577 176.273 174.700 -0.007 0.000 1.107 79 T CA 0.999 63.100 62.100 0.003 0.000 1.118 79 T CB 0.312 69.175 68.868 -0.008 0.000 0.889 79 T HN 0.375 nan 8.240 nan 0.000 0.506 80 K N -0.432 119.973 120.400 0.008 0.000 2.078 80 K HA 0.133 4.453 4.320 0.000 0.000 0.203 80 K C 1.540 178.029 176.600 -0.185 0.000 1.043 80 K CA 0.598 56.828 56.287 -0.094 0.000 0.960 80 K CB 0.046 32.499 32.500 -0.079 0.000 0.761 80 K HN 0.384 nan 8.250 nan 0.000 0.448 81 Y N -0.784 119.510 120.300 -0.010 0.000 2.524 81 Y HA 0.216 4.766 4.550 0.000 0.000 0.270 81 Y C 0.412 176.319 175.900 0.013 0.000 1.094 81 Y CA -0.041 58.062 58.100 0.004 0.000 1.276 81 Y CB 0.765 39.225 38.460 0.001 0.000 1.130 81 Y HN -0.013 nan 8.280 nan 0.000 0.536 82 L N 1.206 122.515 121.223 0.144 0.000 2.783 82 L HA 0.368 4.708 4.340 0.000 0.000 0.265 82 L C -0.407 176.492 176.870 0.049 0.000 1.398 82 L CA -0.675 54.217 54.840 0.088 0.000 0.802 82 L CB -0.033 42.073 42.059 0.077 0.000 1.126 82 L HN -0.228 nan 8.230 nan 0.000 0.529 83 K N 0.863 121.282 120.400 0.032 0.000 2.451 83 K HA 0.470 4.790 4.320 0.000 0.000 0.280 83 K C 1.312 177.922 176.600 0.016 0.000 1.020 83 K CA 1.377 57.673 56.287 0.015 0.000 1.008 83 K CB 0.403 32.902 32.500 -0.001 0.000 0.917 83 K HN 0.539 nan 8.250 nan 0.000 0.478 84 G N 1.945 110.753 108.800 0.014 0.000 2.241 84 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 84 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 84 G C -0.337 174.573 174.900 0.017 0.000 0.998 84 G CA 0.059 45.167 45.100 0.014 0.000 0.621 84 G HN 0.569 nan 8.290 nan 0.000 0.519 85 V N 3.178 123.104 119.914 0.020 0.000 2.385 85 V HA 0.462 4.583 4.120 0.000 0.000 0.269 85 V C -1.777 174.333 176.094 0.028 0.000 1.043 85 V CA -1.463 60.849 62.300 0.020 0.000 0.906 85 V CB 1.304 33.138 31.823 0.019 0.000 0.995 85 V HN 0.168 nan 8.190 nan 0.000 0.467 86 P HA 0.238 nan 4.420 nan 0.000 0.271 86 P C -0.663 176.674 177.300 0.063 0.000 1.226 86 P CA -0.339 62.799 63.100 0.063 0.000 0.765 86 P CB 0.571 32.319 31.700 0.080 0.000 0.835 87 L N 6.964 128.228 121.223 0.068 0.000 2.357 87 L HA 0.476 4.816 4.340 0.000 0.000 0.273 87 L C -2.016 174.912 176.870 0.096 0.000 1.080 87 L CA -2.080 52.792 54.840 0.054 0.000 0.803 87 L CB -0.169 41.907 42.059 0.027 0.000 1.174 87 L HN 0.267 nan 8.230 nan 0.000 0.443 88 P HA 0.058 nan 4.420 nan 0.000 0.268 88 P C 0.243 177.581 177.300 0.064 0.000 1.205 88 P CA 0.093 63.244 63.100 0.084 0.000 0.771 88 P CB 0.258 31.975 31.700 0.029 0.000 0.858 89 H N 1.678 120.601 119.070 -0.246 0.000 2.555 89 H HA -0.036 4.520 4.556 0.000 0.000 0.269 89 H C 1.169 176.390 175.328 -0.178 0.000 0.988 89 H CA 0.272 56.036 56.048 -0.474 0.000 1.178 89 H CB 0.069 29.433 29.762 -0.662 0.000 1.373 89 H HN 0.506 nan 8.280 nan 0.000 0.588 90 N N 1.069 119.779 118.700 0.016 0.000 2.383 90 N HA -0.044 4.696 4.740 0.000 0.000 0.192 90 N C 0.173 175.692 175.510 0.016 0.000 1.141 90 N CA 0.162 53.222 53.050 0.016 0.000 0.851 90 N CB 0.158 38.649 38.487 0.006 0.000 0.976 90 N HN 0.153 nan 8.380 nan 0.000 0.465 91 I N 2.096 122.679 120.570 0.020 0.000 2.322 91 I HA 0.161 4.331 4.170 0.000 0.000 0.292 91 I C -0.138 175.997 176.117 0.029 0.000 1.060 91 I CA -0.806 60.502 61.300 0.014 0.000 1.309 91 I CB 0.890 38.889 38.000 -0.001 0.000 1.415 91 I HN -0.216 nan 8.210 nan 0.000 0.492 92 V N 6.642 126.572 119.914 0.027 0.000 2.333 92 V HA 0.475 4.595 4.120 0.000 0.000 0.274 92 V C 0.725 176.814 176.094 -0.009 0.000 1.028 92 V CA -0.764 61.536 62.300 0.001 0.000 0.851 92 V CB 1.252 33.100 31.823 0.042 0.000 1.000 92 V HN 0.836 nan 8.190 nan 0.000 0.456 93 A N 5.538 128.294 122.820 -0.107 0.000 2.366 93 A HA 0.616 4.936 4.320 0.000 0.000 0.272 93 A C -0.047 177.405 177.584 -0.222 0.000 1.135 93 A CA -0.248 51.724 52.037 -0.108 0.000 0.804 93 A CB 0.110 19.022 19.000 -0.146 0.000 1.064 93 A HN 0.901 nan 8.150 nan 0.000 0.499 94 H N 1.115 120.157 119.070 -0.046 0.000 2.771 94 H HA 0.376 4.933 4.556 0.000 0.000 0.367 94 H C 0.775 176.084 175.328 -0.031 0.000 1.172 94 H CA 0.129 56.169 56.048 -0.012 0.000 1.186 94 H CB 2.154 31.944 29.762 0.047 0.000 1.790 94 H HN 0.764 nan 8.280 nan 0.000 0.556 95 S N -0.100 115.674 115.700 0.123 0.000 2.502 95 S HA -0.029 4.441 4.470 0.000 0.000 0.215 95 S C 0.240 175.025 174.600 0.307 0.000 1.009 95 S CA -0.237 57.989 58.200 0.044 0.000 0.908 95 S CB 0.104 63.286 63.200 -0.030 0.000 0.801 95 S HN 0.690 nan 8.310 nan 0.000 0.505 96 D N 0.797 121.401 120.400 0.341 0.000 2.350 96 D HA 0.311 4.951 4.640 0.000 0.000 0.245 96 D C 0.964 177.344 176.300 0.134 0.000 1.036 96 D CA -0.780 53.378 54.000 0.264 0.000 0.848 96 D CB 1.421 42.291 40.800 0.117 0.000 1.307 96 D HN 0.155 nan 8.370 nan 0.000 0.469 97 L N 1.541 122.657 121.223 -0.179 0.000 2.083 97 L HA -0.132 4.208 4.340 0.000 0.000 0.209 97 L C 2.650 179.390 176.870 -0.216 0.000 1.083 97 L CA 1.599 56.186 54.840 -0.422 0.000 0.752 97 L CB -0.447 41.259 42.059 -0.589 0.000 0.899 97 L HN 0.626 nan 8.230 nan 0.000 0.433 98 A N -0.531 122.206 122.820 -0.137 0.000 1.902 98 A HA -0.190 4.130 4.320 0.000 0.000 0.217 98 A C 2.400 179.909 177.584 -0.124 0.000 1.181 98 A CA 2.067 54.040 52.037 -0.107 0.000 0.623 98 A CB -0.599 18.361 19.000 -0.067 0.000 0.818 98 A HN 0.391 nan 8.150 nan 0.000 0.443 99 S N -0.951 114.665 115.700 -0.140 0.000 2.603 99 S HA 0.063 4.533 4.470 0.000 0.000 0.229 99 S C 1.342 175.676 174.600 -0.443 0.000 0.972 99 S CA 1.087 59.119 58.200 -0.281 0.000 0.935 99 S CB 0.056 63.084 63.200 -0.288 0.000 0.769 99 S HN 0.362 nan 8.310 nan 0.000 0.536 100 V N 0.034 119.794 119.914 -0.256 0.000 3.090 100 V HA 0.240 4.360 4.120 0.000 0.000 0.237 100 V C 1.691 177.695 176.094 -0.149 0.000 1.209 100 V CA 0.302 62.487 62.300 -0.191 0.000 1.209 100 V CB -0.178 31.611 31.823 -0.057 0.000 0.971 100 V HN 0.363 nan 8.190 nan 0.000 0.477 101 I N 0.066 120.545 120.570 -0.152 0.000 2.480 101 I HA -0.007 4.163 4.170 0.000 0.000 0.251 101 I C 0.770 176.829 176.117 -0.096 0.000 1.124 101 I CA 0.490 61.711 61.300 -0.133 0.000 1.444 101 I CB -0.143 37.770 38.000 -0.145 0.000 1.098 101 I HN 0.308 nan 8.210 nan 0.000 0.428 102 N N 2.273 120.918 118.700 -0.091 0.000 2.458 102 N HA -0.082 4.658 4.740 0.000 0.000 0.258 102 N C 0.081 175.562 175.510 -0.048 0.000 1.219 102 N CA 0.769 53.784 53.050 -0.059 0.000 0.902 102 N CB 0.348 38.802 38.487 -0.055 0.000 1.076 102 N HN 0.194 nan 8.380 nan 0.000 0.455 103 D N -1.904 118.485 120.400 -0.019 0.000 3.059 103 D HA -0.200 4.440 4.640 0.000 0.000 0.213 103 D C -0.213 176.075 176.300 -0.020 0.000 1.144 103 D CA 0.971 54.973 54.000 0.004 0.000 0.975 103 D CB -1.074 39.730 40.800 0.007 0.000 1.125 103 D HN 0.651 nan 8.370 nan 0.000 0.412 104 A N 0.663 123.451 122.820 -0.052 0.000 2.366 104 A HA 0.293 4.613 4.320 0.000 0.000 0.272 104 A C 1.034 178.561 177.584 -0.095 0.000 1.135 104 A CA -0.045 51.950 52.037 -0.069 0.000 0.804 104 A CB 0.624 19.577 19.000 -0.079 0.000 1.064 104 A HN -0.023 nan 8.150 nan 0.000 0.499 105 D N 1.222 121.565 120.400 -0.096 0.000 2.355 105 D HA 0.150 4.790 4.640 0.000 0.000 0.206 105 D C -0.180 176.032 176.300 -0.148 0.000 1.010 105 D CA 0.931 54.847 54.000 -0.140 0.000 0.875 105 D CB 0.341 41.110 40.800 -0.052 0.000 0.966 105 D HN 0.457 nan 8.370 nan 0.000 0.512 106 L N 1.430 122.588 121.223 -0.108 0.000 2.441 106 L HA 0.385 4.725 4.340 0.000 0.000 0.270 106 L C -0.973 175.983 176.870 0.144 0.000 0.973 106 L CA -0.428 54.383 54.840 -0.048 0.000 0.842 106 L CB 2.490 44.350 42.059 -0.332 0.000 1.239 106 L HN -0.306 nan 8.230 nan 0.000 0.406 107 L N 4.957 126.358 121.223 0.296 0.000 2.280 107 L HA 0.526 4.866 4.340 0.000 0.000 0.287 107 L C -0.361 176.613 176.870 0.173 0.000 1.023 107 L CA -0.297 54.618 54.840 0.125 0.000 0.819 107 L CB 1.675 43.782 42.059 0.082 0.000 1.212 107 L HN 0.500 nan 8.230 nan 0.000 0.420 108 I N 3.666 124.242 120.570 0.011 0.000 2.306 108 I HA 0.225 4.395 4.170 0.000 0.000 0.288 108 I C -0.583 175.479 176.117 -0.091 0.000 1.036 108 I CA -0.269 61.037 61.300 0.010 0.000 1.221 108 I CB 0.583 38.616 38.000 0.056 0.000 1.385 108 I HN 0.360 nan 8.210 nan 0.000 0.472 109 F N 7.152 127.094 119.950 -0.014 0.000 2.413 109 F HA 0.358 4.886 4.527 0.000 0.000 0.359 109 F C 0.798 176.607 175.800 0.016 0.000 1.122 109 F CA -0.202 57.803 58.000 0.008 0.000 1.160 109 F CB 0.543 39.541 39.000 -0.004 0.000 1.146 109 F HN 0.327 nan 8.300 nan 0.000 0.514 110 I N 5.006 125.660 120.570 0.140 0.000 2.979 110 I HA 0.165 4.335 4.170 0.000 0.000 0.337 110 I C -0.752 175.444 176.117 0.132 0.000 1.453 110 I CA -0.493 60.880 61.300 0.122 0.000 0.891 110 I CB 0.191 38.205 38.000 0.023 0.000 1.887 110 I HN 0.235 nan 8.210 nan 0.000 0.546 111 V N -0.197 119.828 119.914 0.184 0.000 2.472 111 V HA 0.677 4.797 4.120 0.000 0.000 0.290 111 V C -2.463 173.717 176.094 0.145 0.000 1.037 111 V CA -2.147 60.267 62.300 0.190 0.000 0.908 111 V CB 1.121 33.105 31.823 0.267 0.000 0.985 111 V HN 0.071 nan 8.190 nan 0.000 0.454 112 P HA 0.190 nan 4.420 nan 0.000 0.271 112 P C 0.944 178.228 177.300 -0.027 0.000 1.216 112 P CA -0.217 62.900 63.100 0.030 0.000 0.776 112 P CB 0.968 32.669 31.700 0.002 0.000 0.881 113 C N 1.914 121.142 119.300 -0.120 0.000 2.409 113 C HA -0.142 4.318 4.460 0.000 0.000 0.284 113 C C 2.497 177.350 174.990 -0.228 0.000 1.354 113 C CA 0.749 59.654 59.018 -0.189 0.000 1.787 113 C CB -2.192 25.361 27.740 -0.311 0.000 1.900 113 C HN 0.660 nan 8.230 nan 0.000 0.520 114 Q N -0.060 119.576 119.800 -0.274 0.000 2.437 114 Q HA -0.119 4.221 4.340 0.000 0.000 0.210 114 Q C 1.116 176.892 176.000 -0.374 0.000 0.972 114 Q CA 1.876 57.460 55.803 -0.365 0.000 0.903 114 Q CB -0.440 28.024 28.738 -0.458 0.000 0.967 114 Q HN 0.690 nan 8.270 nan 0.000 0.486 115 Y N -1.398 118.872 120.300 -0.049 0.000 2.563 115 Y HA 0.247 4.797 4.550 0.000 0.000 0.250 115 Y C 1.121 177.014 175.900 -0.013 0.000 1.126 115 Y CA -0.921 57.174 58.100 -0.009 0.000 1.231 115 Y CB 0.357 38.841 38.460 0.040 0.000 1.288 115 Y HN 0.144 nan 8.280 nan 0.000 0.537 116 L N 0.752 122.024 121.223 0.082 0.000 2.083 116 L HA -0.130 4.210 4.340 0.000 0.000 0.209 116 L C 1.947 178.798 176.870 -0.032 0.000 1.083 116 L CA 2.023 56.885 54.840 0.037 0.000 0.752 116 L CB -0.337 41.710 42.059 -0.021 0.000 0.899 116 L HN 0.153 nan 8.230 nan 0.000 0.433 117 E N -0.774 119.391 120.200 -0.059 0.000 2.077 117 E HA -0.173 4.177 4.350 0.000 0.000 0.193 117 E C 2.075 178.612 176.600 -0.106 0.000 0.989 117 E CA 1.483 57.828 56.400 -0.090 0.000 0.800 117 E CB -0.111 29.564 29.700 -0.040 0.000 0.746 117 E HN 0.597 nan 8.360 nan 0.000 0.452 118 S N 0.842 116.536 115.700 -0.010 0.000 2.356 118 S HA -0.139 4.331 4.470 0.000 0.000 0.223 118 S C 2.311 176.883 174.600 -0.046 0.000 1.032 118 S CA 1.094 59.300 58.200 0.009 0.000 1.005 118 S CB -0.437 62.809 63.200 0.075 0.000 0.867 118 S HN 0.037 nan 8.310 nan 0.000 0.449 119 V N 2.443 122.328 119.914 -0.049 0.000 2.261 119 V HA -0.160 3.960 4.120 0.000 0.000 0.246 119 V C 2.325 178.321 176.094 -0.164 0.000 1.047 119 V CA 1.623 63.846 62.300 -0.128 0.000 1.015 119 V CB -0.876 30.908 31.823 -0.064 0.000 0.642 119 V HN 0.398 nan 8.190 nan 0.000 0.446 120 L N 0.057 121.149 121.223 -0.218 0.000 2.042 120 L HA -0.199 4.141 4.340 0.000 0.000 0.210 120 L C 2.729 179.415 176.870 -0.306 0.000 1.076 120 L CA 1.631 56.241 54.840 -0.384 0.000 0.749 120 L CB -0.818 40.709 42.059 -0.888 0.000 0.893 120 L HN 0.381 nan 8.230 nan 0.000 0.432 121 A N -0.559 122.098 122.820 -0.272 0.000 1.902 121 A HA -0.197 4.123 4.320 0.000 0.000 0.217 121 A C 2.494 180.129 177.584 0.085 0.000 1.181 121 A CA 2.116 54.221 52.037 0.113 0.000 0.623 121 A CB -0.623 18.448 19.000 0.120 0.000 0.818 121 A HN 0.401 nan 8.150 nan 0.000 0.443 122 S N -0.089 115.602 115.700 -0.016 0.000 2.382 122 S HA -0.101 4.369 4.470 0.000 0.000 0.228 122 S C 1.760 176.329 174.600 -0.051 0.000 1.027 122 S CA 1.438 59.613 58.200 -0.042 0.000 0.991 122 S CB -0.493 62.644 63.200 -0.105 0.000 0.823 122 S HN 0.545 nan 8.310 nan 0.000 0.469 123 I N 1.423 121.956 120.570 -0.061 0.000 2.286 123 I HA -0.166 4.004 4.170 0.000 0.000 0.248 123 I C 2.424 178.557 176.117 0.026 0.000 1.115 123 I CA 1.117 62.392 61.300 -0.041 0.000 1.392 123 I CB -0.212 37.773 38.000 -0.024 0.000 1.065 123 I HN 0.211 nan 8.210 nan 0.000 0.418 124 K N 1.137 121.597 120.400 0.101 0.000 2.442 124 K HA -0.072 4.248 4.320 0.000 0.000 0.198 124 K C 0.476 177.105 176.600 0.048 0.000 1.042 124 K CA 0.676 57.028 56.287 0.108 0.000 0.958 124 K CB 0.216 32.844 32.500 0.213 0.000 0.766 124 K HN 0.386 nan 8.250 nan 0.000 0.474 130 K N 5.953 126.338 120.400 -0.025 0.000 2.463 130 K HA 0.649 4.969 4.320 0.000 0.000 0.255 130 K C -0.607 175.985 176.600 -0.012 0.000 0.942 130 K CA -0.552 55.728 56.287 -0.011 0.000 0.814 130 K CB 2.835 35.334 32.500 -0.002 0.000 1.122 130 K HN 0.485 nan 8.250 nan 0.000 0.425 131 I N 2.497 123.065 120.570 -0.005 0.000 2.416 131 I HA 0.302 4.472 4.170 0.000 0.000 0.288 131 I C 0.914 177.026 176.117 -0.008 0.000 1.051 131 I CA -0.254 61.042 61.300 -0.007 0.000 1.375 131 I CB 1.186 39.196 38.000 0.017 0.000 1.407 131 I HN 0.807 nan 8.210 nan 0.000 0.516 132 A N 4.606 127.403 122.820 -0.038 0.000 2.462 132 A HA 0.145 4.465 4.320 0.000 0.000 0.243 132 A C 1.366 178.922 177.584 -0.046 0.000 1.076 132 A CA 0.237 52.255 52.037 -0.032 0.000 0.773 132 A CB 0.293 19.217 19.000 -0.127 0.000 1.010 132 A HN 0.907 nan 8.150 nan 0.000 0.493 133 S N 1.358 117.099 115.700 0.068 0.000 2.399 133 S HA -0.211 4.259 4.470 0.000 0.000 0.231 133 S C 1.505 176.157 174.600 0.088 0.000 1.022 133 S CA 1.510 59.758 58.200 0.079 0.000 0.983 133 S CB -0.657 62.609 63.200 0.110 0.000 0.803 133 S HN 0.977 nan 8.310 nan 0.000 0.480 134 H N 1.497 120.617 119.070 0.083 0.000 2.547 134 H HA 0.511 5.067 4.556 0.000 0.000 0.266 134 H C 0.729 176.082 175.328 0.042 0.000 0.988 134 H CA 0.305 56.396 56.048 0.072 0.000 1.147 134 H CB -0.841 28.980 29.762 0.099 0.000 1.365 134 H HN 0.512 nan 8.280 nan 0.000 0.589 135 A N 2.190 124.753 122.820 -0.428 0.000 2.498 135 A HA 0.261 4.581 4.320 0.000 0.000 0.239 135 A C 0.106 177.664 177.584 -0.043 0.000 1.068 135 A CA -0.185 51.675 52.037 -0.293 0.000 0.766 135 A CB 0.456 19.332 19.000 -0.206 0.000 1.003 135 A HN 0.281 nan 8.150 nan 0.000 0.497 136 K N 0.457 120.873 120.400 0.026 0.000 2.203 136 K HA 0.742 5.062 4.320 0.000 0.000 0.251 136 K C -0.254 176.613 176.600 0.444 0.000 0.944 136 K CA -0.238 56.171 56.287 0.204 0.000 0.829 136 K CB 2.009 34.590 32.500 0.135 0.000 1.125 136 K HN 0.819 nan 8.250 nan 0.000 0.430 137 A N 2.268 125.379 122.820 0.484 0.000 2.350 137 A HA 0.872 5.192 4.320 0.000 0.000 0.318 137 A C -1.060 176.652 177.584 0.215 0.000 1.132 137 A CA -0.808 51.507 52.037 0.462 0.000 0.811 137 A CB 1.153 20.359 19.000 0.343 0.000 1.313 137 A HN 0.748 nan 8.150 nan 0.000 0.454 138 I N -0.047 120.489 120.570 -0.056 0.000 2.692 138 I HA 0.481 4.651 4.170 0.000 0.000 0.293 138 I C -0.611 175.441 176.117 -0.109 0.000 1.200 138 I CA -0.166 60.896 61.300 -0.397 0.000 1.036 138 I CB 2.141 39.400 38.000 -1.235 0.000 1.258 138 I HN 0.594 nan 8.210 nan 0.000 0.421 139 S N 5.899 121.530 115.700 -0.115 0.000 2.442 139 S HA 0.530 5.000 4.470 0.000 0.000 0.297 139 S C -0.006 174.574 174.600 -0.033 0.000 1.131 139 S CA -0.402 57.785 58.200 -0.022 0.000 1.092 139 S CB 1.248 64.418 63.200 -0.050 0.000 0.998 139 S HN 0.615 nan 8.310 nan 0.000 0.478 140 L N 4.293 125.547 121.223 0.051 0.000 2.766 140 L HA 0.285 4.625 4.340 0.000 0.000 0.242 140 L C 0.760 177.756 176.870 0.209 0.000 1.136 140 L CA 0.318 55.232 54.840 0.123 0.000 0.933 140 L CB 0.480 42.626 42.059 0.146 0.000 1.241 140 L HN 0.779 nan 8.230 nan 0.000 0.522 141 T N -2.094 112.535 114.554 0.125 0.000 2.744 141 T HA 0.433 4.783 4.350 0.000 0.000 0.291 141 T C 0.088 174.792 174.700 0.007 0.000 0.957 141 T CA -0.749 61.403 62.100 0.087 0.000 1.002 141 T CB 1.051 69.962 68.868 0.071 0.000 0.919 141 T HN -0.135 nan 8.240 nan 0.000 0.468 142 K N 2.310 122.689 120.400 -0.035 0.000 2.339 142 K HA 0.630 4.950 4.320 0.000 0.000 0.286 142 K C 0.895 177.459 176.600 -0.060 0.000 1.050 142 K CA 0.489 56.743 56.287 -0.055 0.000 0.956 142 K CB 0.728 33.174 32.500 -0.091 0.000 0.990 142 K HN 1.025 nan 8.250 nan 0.000 0.475 143 G N 1.667 110.452 108.800 -0.026 0.000 2.403 143 G HA2 0.295 4.255 3.960 0.000 0.000 0.223 143 G HA3 0.295 4.255 3.960 0.000 0.000 0.223 143 G C -1.760 173.190 174.900 0.084 0.000 1.287 143 G CA -0.535 44.541 45.100 -0.039 0.000 0.982 143 G HN 0.531 nan 8.290 nan 0.000 0.471 144 F N -1.812 118.060 119.950 -0.129 0.000 2.773 144 F HA 0.850 5.377 4.527 0.000 0.000 0.314 144 F C -1.481 174.192 175.800 -0.213 0.000 1.160 144 F CA -1.615 56.300 58.000 -0.142 0.000 0.920 144 F CB 1.030 39.961 39.000 -0.115 0.000 1.323 144 F HN 0.542 nan 8.300 nan 0.000 0.457 145 I N 2.970 123.503 120.570 -0.062 0.000 2.509 145 I HA 0.496 4.666 4.170 0.000 0.000 0.293 145 I C -0.521 175.518 176.117 -0.131 0.000 1.020 145 I CA -1.034 60.100 61.300 -0.276 0.000 1.088 145 I CB 1.880 39.529 38.000 -0.585 0.000 1.267 145 I HN 0.738 nan 8.210 nan 0.000 0.430 146 V N 3.977 123.763 119.914 -0.214 0.000 2.406 146 V HA 0.590 4.710 4.120 0.000 0.000 0.272 146 V C -0.193 175.821 176.094 -0.134 0.000 1.043 146 V CA -0.377 61.811 62.300 -0.188 0.000 0.915 146 V CB 1.084 32.685 31.823 -0.368 0.000 0.988 146 V HN 0.596 nan 8.190 nan 0.000 0.466 147 K N 3.212 123.576 120.400 -0.060 0.000 2.604 147 K HA 0.406 4.726 4.320 0.000 0.000 0.247 147 K C -0.211 176.398 176.600 0.016 0.000 0.956 147 K CA -0.526 55.759 56.287 -0.003 0.000 0.896 147 K CB 1.717 34.252 32.500 0.057 0.000 1.131 147 K HN 0.769 nan 8.250 nan 0.000 0.440 148 K N 1.782 122.192 120.400 0.016 0.000 3.239 148 K HA -0.175 4.145 4.320 0.000 0.000 0.270 148 K C 0.166 176.778 176.600 0.019 0.000 1.049 148 K CA 0.752 57.053 56.287 0.023 0.000 0.769 148 K CB -1.883 30.636 32.500 0.031 0.000 1.305 148 K HN 0.906 nan 8.250 nan 0.000 0.469 149 N N -1.605 117.098 118.700 0.006 0.000 2.713 149 N HA -0.189 4.552 4.740 0.000 0.000 0.251 149 N C -0.064 175.457 175.510 0.018 0.000 1.117 149 N CA 1.957 54.999 53.050 -0.013 0.000 0.770 149 N CB -0.422 38.003 38.487 -0.103 0.000 1.137 149 N HN 0.799 nan 8.380 nan 0.000 0.566 150 Q N -0.241 119.565 119.800 0.010 0.000 2.301 150 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 150 Q C -0.138 175.852 176.000 -0.017 0.000 1.035 150 Q CA -0.431 55.371 55.803 -0.002 0.000 0.856 150 Q CB 1.323 30.060 28.738 -0.000 0.000 1.337 150 Q HN 0.360 nan 8.270 nan 0.000 0.450 151 M N 2.738 122.325 119.600 -0.022 0.000 2.084 151 M HA 0.338 4.818 4.480 0.000 0.000 0.351 151 M C -1.110 175.304 176.300 0.190 0.000 1.240 151 M CA -0.179 55.138 55.300 0.027 0.000 1.083 151 M CB 0.322 32.913 32.600 -0.015 0.000 1.593 151 M HN 0.114 nan 8.290 nan 0.000 0.463 152 K N 6.114 126.617 120.400 0.173 0.000 2.274 152 K HA 0.478 4.798 4.320 0.000 0.000 0.262 152 K C -1.054 175.660 176.600 0.190 0.000 0.961 152 K CA -0.528 55.886 56.287 0.212 0.000 0.833 152 K CB 1.628 34.214 32.500 0.143 0.000 1.102 152 K HN 0.781 nan 8.250 nan 0.000 0.436 153 L N 2.033 123.373 121.223 0.195 0.000 2.397 153 L HA 0.085 4.425 4.340 0.000 0.000 0.271 153 L C 1.714 178.632 176.870 0.081 0.000 1.148 153 L CA -0.647 54.242 54.840 0.080 0.000 0.825 153 L CB 0.633 42.671 42.059 -0.035 0.000 1.117 153 L HN 0.743 nan 8.230 nan 0.000 0.456 154 C N 0.184 119.505 119.300 0.035 0.000 2.413 154 C HA -0.189 4.271 4.460 0.000 0.000 0.277 154 C C 3.036 178.034 174.990 0.014 0.000 1.228 154 C CA 1.333 60.365 59.018 0.023 0.000 1.731 154 C CB -0.819 26.909 27.740 -0.020 0.000 2.042 154 C HN 1.085 nan 8.230 nan 0.000 0.468 155 S N 1.755 117.442 115.700 -0.021 0.000 2.370 155 S HA -0.233 4.237 4.470 0.000 0.000 0.226 155 S C 1.358 175.949 174.600 -0.015 0.000 1.033 155 S CA 2.226 60.398 58.200 -0.047 0.000 1.011 155 S CB -1.113 62.057 63.200 -0.050 0.000 0.852 155 S HN 0.776 nan 8.310 nan 0.000 0.457 156 N N 0.017 118.737 118.700 0.033 0.000 2.120 156 N HA -0.081 4.660 4.740 0.000 0.000 0.188 156 N C 1.699 177.260 175.510 0.085 0.000 1.024 156 N CA 1.505 54.593 53.050 0.063 0.000 0.852 156 N CB -0.408 38.141 38.487 0.102 0.000 1.003 156 N HN 0.499 nan 8.380 nan 0.000 0.424 157 Y N 1.634 121.933 120.300 -0.003 0.000 2.163 157 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 157 Y C 1.964 177.857 175.900 -0.013 0.000 1.136 157 Y CA 1.205 59.312 58.100 0.013 0.000 1.147 157 Y CB -0.202 38.258 38.460 0.001 0.000 0.987 157 Y HN 0.002 nan 8.280 nan 0.000 0.509 158 I N -1.140 119.400 120.570 -0.051 0.000 2.163 158 I HA -0.353 3.817 4.170 0.000 0.000 0.243 158 I C 2.737 178.746 176.117 -0.179 0.000 1.085 158 I CA 1.854 63.006 61.300 -0.247 0.000 1.347 158 I CB -0.631 37.088 38.000 -0.469 0.000 1.044 158 I HN 0.171 nan 8.210 nan 0.000 0.408 159 S N 0.015 115.650 115.700 -0.109 0.000 2.423 159 S HA -0.192 4.278 4.470 0.000 0.000 0.231 159 S C 1.491 176.059 174.600 -0.053 0.000 1.014 159 S CA 1.753 59.919 58.200 -0.058 0.000 0.965 159 S CB -0.245 62.943 63.200 -0.021 0.000 0.785 159 S HN 0.387 nan 8.310 nan 0.000 0.495 160 D N -0.508 119.844 120.400 -0.081 0.000 2.201 160 D HA 0.143 4.783 4.640 0.000 0.000 0.209 160 D C 1.366 177.582 176.300 -0.140 0.000 0.961 160 D CA 0.529 54.469 54.000 -0.099 0.000 0.861 160 D CB -0.207 40.535 40.800 -0.097 0.000 0.997 160 D HN 0.382 nan 8.370 nan 0.000 0.486 161 F N 1.079 120.809 119.950 -0.366 0.000 2.084 161 F HA 0.069 4.596 4.527 0.000 0.000 0.296 161 F C 0.784 176.464 175.800 -0.199 0.000 1.111 161 F CA 0.980 58.765 58.000 -0.358 0.000 1.224 161 F CB -0.100 38.578 39.000 -0.537 0.000 0.991 161 F HN -0.178 nan 8.300 nan 0.000 0.471 162 L N -0.311 120.991 121.223 0.131 0.000 2.490 162 L HA 0.137 4.477 4.340 0.000 0.000 0.245 162 L C 0.244 177.113 176.870 -0.002 0.000 1.185 162 L CA -0.174 54.705 54.840 0.065 0.000 0.813 162 L CB 0.140 42.239 42.059 0.066 0.000 1.233 162 L HN -0.056 nan 8.230 nan 0.000 0.489 163 N N 0.114 118.816 118.700 0.003 0.000 2.598 163 N HA 0.370 5.110 4.740 0.000 0.000 0.309 163 N C -1.078 174.441 175.510 0.015 0.000 1.645 163 N CA -0.188 52.859 53.050 -0.005 0.000 0.936 163 N CB 0.267 38.746 38.487 -0.013 0.000 1.323 163 N HN 0.429 nan 8.380 nan 0.000 0.497 164 I N -3.435 117.150 120.570 0.024 0.000 2.785 164 I HA 0.725 4.895 4.170 0.000 0.000 0.302 164 I C -2.679 173.471 176.117 0.054 0.000 1.069 164 I CA -2.886 58.442 61.300 0.047 0.000 1.045 164 I CB 1.748 39.788 38.000 0.067 0.000 1.236 164 I HN -0.138 nan 8.210 nan 0.000 0.429 165 P HA 0.049 nan 4.420 nan 0.000 0.265 165 P C -0.982 176.388 177.300 0.116 0.000 1.193 165 P CA -0.138 63.019 63.100 0.093 0.000 0.765 165 P CB 0.393 32.165 31.700 0.120 0.000 0.823 166 C N 3.885 123.230 119.300 0.075 0.000 2.381 166 C HA 0.471 4.931 4.460 0.000 0.000 0.328 166 C C 0.471 175.470 174.990 0.016 0.000 1.190 166 C CA 0.027 59.071 59.018 0.044 0.000 1.369 166 C CB -0.259 27.457 27.740 -0.039 0.000 2.029 166 C HN 0.578 nan 8.230 nan 0.000 0.448 167 S N 2.498 118.193 115.700 -0.009 0.000 2.661 167 S HA 0.832 5.302 4.470 0.000 0.000 0.265 167 S C -0.033 174.470 174.600 -0.160 0.000 1.225 167 S CA -0.364 57.788 58.200 -0.080 0.000 0.986 167 S CB 1.213 64.336 63.200 -0.127 0.000 1.008 167 S HN 1.138 nan 8.310 nan 0.000 0.565 168 A N 0.874 123.602 122.820 -0.154 0.000 2.398 168 A HA 0.724 5.045 4.320 0.000 0.000 0.301 168 A C -1.350 176.133 177.584 -0.169 0.000 1.041 168 A CA -0.527 51.421 52.037 -0.148 0.000 0.711 168 A CB 0.816 19.756 19.000 -0.100 0.000 1.240 168 A HN 0.714 nan 8.150 nan 0.000 0.420 169 L N 2.049 123.163 121.223 -0.182 0.000 2.333 169 L HA 0.814 5.154 4.340 0.000 0.000 0.280 169 L C -0.345 176.476 176.870 -0.082 0.000 1.004 169 L CA -0.061 54.667 54.840 -0.187 0.000 0.820 169 L CB 1.731 43.573 42.059 -0.362 0.000 1.247 169 L HN 0.729 nan 8.230 nan 0.000 0.416 170 S N 2.629 118.283 115.700 -0.076 0.000 2.541 170 S HA 0.965 5.435 4.470 0.000 0.000 0.271 170 S C -0.705 173.851 174.600 -0.074 0.000 1.133 170 S CA 0.063 58.228 58.200 -0.057 0.000 0.876 170 S CB 1.887 65.045 63.200 -0.069 0.000 1.105 170 S HN 1.004 nan 8.310 nan 0.000 0.470 171 G N 0.691 109.442 108.800 -0.081 0.000 2.550 171 G HA2 0.606 4.566 3.960 0.000 0.000 0.293 171 G HA3 0.606 4.566 3.960 0.000 0.000 0.293 171 G C -0.890 173.945 174.900 -0.108 0.000 1.402 171 G CA -0.080 44.961 45.100 -0.098 0.000 0.784 171 G HN 1.164 nan 8.290 nan 0.000 0.482 172 A N 0.305 123.064 122.820 -0.103 0.000 3.030 172 A HA 0.471 4.791 4.320 0.000 0.000 0.273 172 A C 0.286 177.816 177.584 -0.091 0.000 1.841 172 A CA -0.024 51.953 52.037 -0.100 0.000 1.479 172 A CB -1.297 17.645 19.000 -0.095 0.000 1.048 172 A HN 0.502 nan 8.150 nan 0.000 0.612 173 N N 0.521 119.144 118.700 -0.129 0.000 2.314 173 N HA 0.627 5.367 4.740 0.000 0.000 0.294 173 N C -1.252 174.122 175.510 -0.227 0.000 1.029 173 N CA -0.422 52.559 53.050 -0.116 0.000 0.845 173 N CB 2.164 40.548 38.487 -0.171 0.000 1.321 173 N HN 0.411 nan 8.380 nan 0.000 0.481 174 I N 2.070 122.595 120.570 -0.074 0.000 2.410 174 I HA 0.286 4.456 4.170 0.000 0.000 0.286 174 I C 1.214 177.383 176.117 0.088 0.000 1.009 174 I CA -0.437 60.831 61.300 -0.054 0.000 1.111 174 I CB 1.783 39.772 38.000 -0.018 0.000 1.262 174 I HN 0.698 nan 8.210 nan 0.000 0.443 175 A N 5.796 128.701 122.820 0.141 0.000 1.923 175 A HA -0.295 4.025 4.320 0.000 0.000 0.222 175 A C 2.102 179.831 177.584 0.242 0.000 1.258 175 A CA 2.421 54.686 52.037 0.380 0.000 0.670 175 A CB -0.425 18.776 19.000 0.336 0.000 0.834 175 A HN 0.801 nan 8.150 nan 0.000 0.470 176 M N -0.549 119.138 119.600 0.144 0.000 2.132 176 M HA -0.079 4.401 4.480 0.000 0.000 0.263 176 M C 1.341 177.694 176.300 0.089 0.000 1.065 176 M CA 2.034 57.392 55.300 0.097 0.000 1.122 176 M CB -0.679 31.961 32.600 0.066 0.000 1.365 176 M HN 0.410 nan 8.290 nan 0.000 0.411 177 D N -0.667 119.791 120.400 0.097 0.000 2.104 177 D HA -0.156 4.485 4.640 0.000 0.000 0.194 177 D C 2.110 178.491 176.300 0.134 0.000 0.994 177 D CA 1.636 55.694 54.000 0.096 0.000 0.830 177 D CB -0.396 40.458 40.800 0.090 0.000 0.959 177 D HN 0.256 nan 8.370 nan 0.000 0.452 178 V N 1.283 121.325 119.914 0.213 0.000 2.307 178 V HA -0.205 3.915 4.120 0.000 0.000 0.245 178 V C 2.535 178.723 176.094 0.155 0.000 1.045 178 V CA 1.731 64.202 62.300 0.285 0.000 1.024 178 V CB -0.837 31.192 31.823 0.343 0.000 0.651 178 V HN 0.182 nan 8.190 nan 0.000 0.449 179 A N -0.775 122.106 122.820 0.102 0.000 1.940 179 A HA -0.242 4.078 4.320 0.000 0.000 0.219 179 A C 2.014 179.565 177.584 -0.055 0.000 1.176 179 A CA 2.263 54.316 52.037 0.027 0.000 0.631 179 A CB -0.510 18.518 19.000 0.046 0.000 0.814 179 A HN 0.456 nan 8.150 nan 0.000 0.446 180 M N -0.091 119.480 119.600 -0.047 0.000 2.568 180 M HA 0.152 4.632 4.480 0.000 0.000 0.226 180 M C 0.150 176.345 176.300 -0.176 0.000 1.148 180 M CA 0.057 55.308 55.300 -0.082 0.000 1.007 180 M CB -0.934 31.652 32.600 -0.022 0.000 1.651 180 M HN 0.507 nan 8.290 nan 0.000 0.488 181 E N -0.999 118.975 120.200 -0.376 0.000 2.637 181 E HA -0.263 4.087 4.350 0.000 0.000 0.265 181 E C -0.587 175.902 176.600 -0.184 0.000 1.073 181 E CA 0.346 56.294 56.400 -0.753 0.000 0.778 181 E CB -2.348 26.879 29.700 -0.789 0.000 1.362 181 E HN 0.642 nan 8.360 nan 0.000 0.413 182 N N 0.389 119.097 118.700 0.015 0.000 2.530 182 N HA 0.255 4.995 4.740 0.000 0.000 0.277 182 N C -0.255 175.438 175.510 0.305 0.000 1.168 182 N CA -0.543 52.596 53.050 0.149 0.000 0.979 182 N CB 0.353 38.907 38.487 0.112 0.000 1.141 182 N HN 0.087 nan 8.380 nan 0.000 0.459 183 F N 2.073 122.122 119.950 0.164 0.000 2.571 183 F HA 0.073 4.600 4.527 0.000 0.000 0.390 183 F C -0.218 175.689 175.800 0.177 0.000 1.043 183 F CA 0.091 58.202 58.000 0.185 0.000 1.164 183 F CB -0.465 38.607 39.000 0.120 0.000 1.049 183 F HN 0.251 nan 8.300 nan 0.000 0.552 184 S N 4.489 120.085 115.700 -0.173 0.000 2.632 184 S HA 0.623 5.093 4.470 0.000 0.000 0.289 184 S C -1.034 173.291 174.600 -0.458 0.000 1.115 184 S CA -0.970 57.058 58.200 -0.286 0.000 0.889 184 S CB 2.164 65.469 63.200 0.175 0.000 1.116 184 S HN 0.659 nan 8.310 nan 0.000 0.486 185 E N -0.151 119.783 120.200 -0.444 0.000 2.359 185 E HA 0.824 5.175 4.350 0.000 0.000 0.266 185 E C -0.975 175.337 176.600 -0.480 0.000 0.920 185 E CA -1.080 55.057 56.400 -0.438 0.000 0.788 185 E CB 2.136 31.653 29.700 -0.304 0.000 1.279 185 E HN 0.666 nan 8.360 nan 0.000 0.438 186 A N 0.567 123.079 122.820 -0.514 0.000 2.587 186 A HA 0.686 5.006 4.320 0.000 0.000 0.293 186 A C -1.187 176.254 177.584 -0.239 0.000 1.087 186 A CA -0.696 51.109 52.037 -0.386 0.000 0.692 186 A CB 1.987 20.669 19.000 -0.530 0.000 1.291 186 A HN 0.410 nan 8.150 nan 0.000 0.407 187 T N 1.642 116.101 114.554 -0.160 0.000 2.786 187 T HA 0.560 4.910 4.350 0.000 0.000 0.283 187 T C -0.447 174.190 174.700 -0.105 0.000 0.992 187 T CA 0.036 62.070 62.100 -0.109 0.000 0.954 187 T CB 0.483 69.299 68.868 -0.087 0.000 0.934 187 T HN 0.425 nan 8.240 nan 0.000 0.440 188 I N 2.820 123.346 120.570 -0.074 0.000 2.312 188 I HA 0.482 4.652 4.170 0.000 0.000 0.290 188 I C 0.910 177.007 176.117 -0.033 0.000 1.008 188 I CA -0.572 60.690 61.300 -0.063 0.000 1.226 188 I CB 1.255 39.252 38.000 -0.004 0.000 1.371 188 I HN 0.694 nan 8.210 nan 0.000 0.468 189 G N 3.822 112.588 108.800 -0.056 0.000 2.371 189 G HA2 0.720 4.680 3.960 0.000 0.000 0.326 189 G HA3 0.720 4.680 3.960 0.000 0.000 0.326 189 G C -0.480 174.410 174.900 -0.015 0.000 1.127 189 G CA -0.631 44.444 45.100 -0.041 0.000 0.885 189 G HN 0.820 nan 8.290 nan 0.000 0.477 190 G N 0.730 109.540 108.800 0.017 0.000 2.750 190 G HA2 0.315 4.275 3.960 0.000 0.000 0.298 190 G HA3 0.315 4.275 3.960 0.000 0.000 0.298 190 G C 0.104 175.038 174.900 0.057 0.000 1.412 190 G CA -0.662 44.470 45.100 0.054 0.000 1.078 190 G HN 0.406 nan 8.290 nan 0.000 0.573 191 N N 0.501 119.233 118.700 0.053 0.000 2.457 191 N HA -0.026 4.714 4.740 0.000 0.000 0.180 191 N C -0.279 175.271 175.510 0.066 0.000 1.050 191 N CA 0.466 53.545 53.050 0.048 0.000 0.906 191 N CB 0.682 39.192 38.487 0.039 0.000 0.968 191 N HN 0.544 nan 8.380 nan 0.000 0.445 192 D N 1.052 121.508 120.400 0.092 0.000 2.373 192 D HA 0.168 4.808 4.640 0.000 0.000 0.227 192 D C 0.734 177.104 176.300 0.116 0.000 1.091 192 D CA -0.242 53.821 54.000 0.104 0.000 0.840 192 D CB 1.110 41.985 40.800 0.125 0.000 1.060 192 D HN -0.151 nan 8.370 nan 0.000 0.502 193 K N 2.196 122.655 120.400 0.097 0.000 2.097 193 K HA -0.120 4.200 4.320 0.000 0.000 0.205 193 K C 0.697 177.367 176.600 0.116 0.000 1.050 193 K CA 1.117 57.464 56.287 0.099 0.000 0.938 193 K CB 0.250 32.797 32.500 0.079 0.000 0.718 193 K HN 0.414 nan 8.250 nan 0.000 0.442 194 D N -0.175 120.297 120.400 0.121 0.000 2.224 194 D HA -0.059 4.581 4.640 0.000 0.000 0.205 194 D C 1.678 178.030 176.300 0.086 0.000 0.965 194 D CA 0.804 54.888 54.000 0.140 0.000 0.852 194 D CB 0.214 41.117 40.800 0.172 0.000 0.947 194 D HN -0.004 nan 8.370 nan 0.000 0.494 195 S N -0.178 115.581 115.700 0.098 0.000 2.371 195 S HA -0.028 4.442 4.470 0.000 0.000 0.224 195 S C 1.994 176.683 174.600 0.148 0.000 1.029 195 S CA 0.428 58.673 58.200 0.074 0.000 0.978 195 S CB -0.126 63.228 63.200 0.258 0.000 0.833 195 S HN 0.237 nan 8.310 nan 0.000 0.466 196 L N 1.273 122.633 121.223 0.229 0.000 2.042 196 L HA -0.114 4.227 4.340 0.000 0.000 0.210 196 L C 2.355 179.347 176.870 0.203 0.000 1.076 196 L CA 0.910 55.905 54.840 0.258 0.000 0.749 196 L CB -0.809 41.358 42.059 0.180 0.000 0.893 196 L HN 0.187 nan 8.230 nan 0.000 0.432 197 V N 0.059 120.055 119.914 0.136 0.000 2.324 197 V HA -0.319 3.801 4.120 0.000 0.000 0.250 197 V C 2.355 178.507 176.094 0.096 0.000 1.060 197 V CA 1.654 64.021 62.300 0.112 0.000 1.042 197 V CB -0.407 31.479 31.823 0.105 0.000 0.650 197 V HN 0.301 nan 8.190 nan 0.000 0.450 198 I N -1.614 118.970 120.570 0.024 0.000 2.277 198 I HA -0.129 4.041 4.170 0.000 0.000 0.243 198 I C 2.390 178.552 176.117 0.074 0.000 1.094 198 I CA 1.224 62.514 61.300 -0.017 0.000 1.393 198 I CB -1.367 36.496 38.000 -0.229 0.000 1.078 198 I HN 0.390 nan 8.210 nan 0.000 0.417 199 W N 1.481 122.872 121.300 0.152 0.000 2.325 199 W HA -0.257 4.403 4.660 0.000 0.000 0.299 199 W C 2.796 179.485 176.519 0.283 0.000 1.215 199 W CA 1.031 58.500 57.345 0.207 0.000 1.244 199 W CB -0.402 29.197 29.460 0.232 0.000 1.140 199 W HN 0.262 nan 8.180 nan 0.000 0.523 200 Q N 0.423 120.480 119.800 0.429 0.000 2.135 200 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 200 Q C 2.283 178.462 176.000 0.298 0.000 0.981 200 Q CA 1.357 57.355 55.803 0.326 0.000 0.856 200 Q CB -0.046 28.821 28.738 0.215 0.000 0.902 200 Q HN 0.138 nan 8.270 nan 0.000 0.425 201 R N -0.455 120.213 120.500 0.280 0.000 2.115 201 R HA -0.032 4.308 4.340 0.000 0.000 0.226 201 R C 2.247 178.741 176.300 0.323 0.000 1.100 201 R CA 0.805 57.085 56.100 0.299 0.000 0.980 201 R CB -0.620 29.862 30.300 0.304 0.000 0.875 201 R HN 0.208 nan 8.270 nan 0.000 0.445 202 V N 0.493 120.485 119.914 0.129 0.000 2.407 202 V HA -0.206 3.914 4.120 0.000 0.000 0.248 202 V C 1.709 177.597 176.094 -0.344 0.000 1.055 202 V CA 1.746 63.812 62.300 -0.391 0.000 1.049 202 V CB -0.423 31.033 31.823 -0.611 0.000 0.662 202 V HN 0.098 nan 8.190 nan 0.000 0.455 203 F N -1.566 118.473 119.950 0.149 0.000 2.602 203 F HA 0.267 4.794 4.527 0.000 0.000 0.284 203 F C 1.176 177.120 175.800 0.240 0.000 1.111 203 F CA -0.375 57.742 58.000 0.195 0.000 1.405 203 F CB 0.121 39.297 39.000 0.294 0.000 1.121 203 F HN 0.013 nan 8.300 nan 0.000 0.603 204 D N 2.189 122.794 120.400 0.341 0.000 2.401 204 D HA 0.179 4.819 4.640 0.000 0.000 0.254 204 D C -0.474 175.910 176.300 0.140 0.000 1.192 204 D CA 0.736 54.873 54.000 0.227 0.000 0.885 204 D CB 0.485 41.384 40.800 0.165 0.000 1.147 204 D HN 0.101 nan 8.370 nan 0.000 0.478 205 L N 4.627 125.902 121.223 0.087 0.000 2.359 205 L HA 0.319 4.659 4.340 0.000 0.000 0.256 205 L C -1.416 175.457 176.870 0.005 0.000 1.026 205 L CA -1.874 52.939 54.840 -0.045 0.000 0.828 205 L CB 2.504 44.346 42.059 -0.362 0.000 1.406 205 L HN 0.182 nan 8.230 nan 0.000 0.413 206 P HA -0.208 nan 4.420 nan 0.000 0.217 206 P C 0.834 178.301 177.300 0.278 0.000 1.148 206 P CA 1.666 64.855 63.100 0.148 0.000 0.828 206 P CB -0.098 31.698 31.700 0.160 0.000 0.783 207 Y N -4.033 116.434 120.300 0.279 0.000 2.461 207 Y HA 0.530 5.080 4.550 0.000 0.000 0.277 207 Y C 0.324 176.479 175.900 0.425 0.000 1.182 207 Y CA -0.953 57.359 58.100 0.353 0.000 1.276 207 Y CB -0.516 38.097 38.460 0.256 0.000 1.087 207 Y HN -0.240 nan 8.280 nan 0.000 0.519 208 F N 2.280 122.220 119.950 -0.018 0.000 2.971 208 F HA 0.438 4.965 4.527 0.000 0.000 0.373 208 F C -1.077 174.744 175.800 0.036 0.000 1.288 208 F CA -1.467 56.525 58.000 -0.014 0.000 1.204 208 F CB 0.452 39.376 39.000 -0.128 0.000 1.852 208 F HN -0.279 nan 8.300 nan 0.000 0.624 209 K N 4.541 124.894 120.400 -0.080 0.000 2.249 209 K HA 0.463 4.783 4.320 0.000 0.000 0.280 209 K C -0.352 176.146 176.600 -0.170 0.000 1.033 209 K CA -0.380 55.891 56.287 -0.026 0.000 0.946 209 K CB 1.570 34.150 32.500 0.133 0.000 1.005 209 K HN 0.358 nan 8.250 nan 0.000 0.469 210 I N 3.252 123.781 120.570 -0.069 0.000 2.389 210 I HA 0.222 4.392 4.170 0.000 0.000 0.288 210 I C -0.172 175.937 176.117 -0.013 0.000 0.999 210 I CA -0.881 60.376 61.300 -0.071 0.000 1.129 210 I CB 1.288 39.309 38.000 0.034 0.000 1.288 210 I HN 0.344 nan 8.210 nan 0.000 0.444 211 N N 4.621 123.301 118.700 -0.033 0.000 2.456 211 N HA 0.476 5.216 4.740 0.000 0.000 0.296 211 N C -0.912 174.601 175.510 0.004 0.000 1.102 211 N CA -0.249 52.800 53.050 -0.002 0.000 0.924 211 N CB 1.869 40.351 38.487 -0.008 0.000 1.186 211 N HN 0.488 nan 8.380 nan 0.000 0.492 212 C N 1.127 120.443 119.300 0.027 0.000 2.382 212 C HA 0.759 5.219 4.460 0.000 0.000 0.327 212 C C 0.258 175.260 174.990 0.020 0.000 1.250 212 C CA -0.790 58.250 59.018 0.036 0.000 1.707 212 C CB 0.356 28.138 27.740 0.071 0.000 2.272 212 C HN 0.522 nan 8.230 nan 0.000 0.506 213 V N 1.222 121.141 119.914 0.008 0.000 2.962 213 V HA 0.578 4.698 4.120 0.000 0.000 0.313 213 V C -0.217 175.878 176.094 0.001 0.000 1.099 213 V CA -0.708 61.589 62.300 -0.006 0.000 0.971 213 V CB 1.853 33.654 31.823 -0.036 0.000 1.028 213 V HN 0.827 nan 8.190 nan 0.000 0.430 214 N N 1.230 119.930 118.700 -0.001 0.000 2.375 214 N HA 0.316 5.056 4.740 0.000 0.000 0.220 214 N C -0.420 175.087 175.510 -0.005 0.000 1.170 214 N CA 0.034 53.090 53.050 0.010 0.000 0.833 214 N CB 0.135 38.631 38.487 0.015 0.000 1.069 214 N HN 0.821 nan 8.380 nan 0.000 0.479 215 E N -1.174 119.009 120.200 -0.028 0.000 2.363 215 E HA 0.156 4.506 4.350 0.000 0.000 0.281 215 E C 0.224 176.781 176.600 -0.072 0.000 0.953 215 E CA -0.581 55.790 56.400 -0.048 0.000 0.778 215 E CB 0.748 30.405 29.700 -0.071 0.000 1.220 215 E HN 0.068 nan 8.360 nan 0.000 0.431 216 T N 0.936 115.450 114.554 -0.066 0.000 3.044 216 T HA 0.143 4.493 4.350 0.000 0.000 0.255 216 T C 1.887 176.516 174.700 -0.120 0.000 1.073 216 T CA 0.558 62.610 62.100 -0.081 0.000 1.125 216 T CB -0.231 68.605 68.868 -0.054 0.000 0.908 216 T HN 0.463 nan 8.240 nan 0.000 0.480 217 I N 1.837 122.329 120.570 -0.129 0.000 2.091 217 I HA -0.240 3.930 4.170 0.000 0.000 0.239 217 I C 2.728 178.693 176.117 -0.252 0.000 1.061 217 I CA 1.851 63.043 61.300 -0.181 0.000 1.317 217 I CB -0.318 37.608 38.000 -0.124 0.000 1.031 217 I HN 0.225 nan 8.210 nan 0.000 0.401 218 E N 0.230 120.210 120.200 -0.366 0.000 2.051 218 E HA -0.163 4.187 4.350 0.000 0.000 0.192 218 E C 2.219 178.665 176.600 -0.258 0.000 0.991 218 E CA 1.208 57.251 56.400 -0.595 0.000 0.799 218 E CB -0.421 28.742 29.700 -0.896 0.000 0.748 218 E HN 0.236 nan 8.360 nan 0.000 0.449 219 V N 1.372 121.168 119.914 -0.197 0.000 2.324 219 V HA -0.322 3.798 4.120 0.000 0.000 0.250 219 V C 1.970 178.014 176.094 -0.083 0.000 1.060 219 V CA 2.247 64.476 62.300 -0.118 0.000 1.042 219 V CB -0.463 31.294 31.823 -0.109 0.000 0.650 219 V HN 0.297 nan 8.190 nan 0.000 0.450 220 E N -0.681 119.461 120.200 -0.097 0.000 2.170 220 E HA -0.039 4.312 4.350 0.000 0.000 0.191 220 E C 2.186 178.751 176.600 -0.058 0.000 0.981 220 E CA 0.793 57.147 56.400 -0.078 0.000 0.830 220 E CB -0.075 29.570 29.700 -0.093 0.000 0.775 220 E HN 0.550 nan 8.360 nan 0.000 0.470 221 I N 0.830 121.364 120.570 -0.060 0.000 2.226 221 I HA -0.318 3.852 4.170 0.000 0.000 0.245 221 I C 2.330 178.504 176.117 0.095 0.000 1.100 221 I CA 0.662 61.980 61.300 0.030 0.000 1.374 221 I CB -0.180 37.923 38.000 0.173 0.000 1.057 221 I HN 0.245 nan 8.210 nan 0.000 0.413 222 C N 0.627 119.995 119.300 0.113 0.000 2.413 222 C HA -0.148 4.312 4.460 0.000 0.000 0.277 222 C C 2.981 177.990 174.990 0.031 0.000 1.228 222 C CA 1.246 60.320 59.018 0.093 0.000 1.731 222 C CB -1.775 26.008 27.740 0.073 0.000 2.042 222 C HN 0.668 nan 8.230 nan 0.000 0.468 223 G N -0.033 108.767 108.800 -0.001 0.000 2.450 223 G HA2 -0.017 3.943 3.960 0.000 0.000 0.220 223 G HA3 -0.017 3.943 3.960 0.000 0.000 0.220 223 G C 1.772 176.664 174.900 -0.014 0.000 1.130 223 G CA 1.199 46.283 45.100 -0.027 0.000 0.760 223 G HN 0.649 nan 8.290 nan 0.000 0.557 224 A N 0.551 123.377 122.820 0.010 0.000 1.835 224 A HA 0.255 4.575 4.320 0.000 0.000 0.213 224 A C 2.288 179.866 177.584 -0.010 0.000 1.210 224 A CA 0.937 53.000 52.037 0.044 0.000 0.605 224 A CB -0.400 18.652 19.000 0.088 0.000 0.860 224 A HN 0.262 nan 8.150 nan 0.000 0.447 225 L N 0.410 121.606 121.223 -0.045 0.000 2.395 225 L HA -0.114 4.226 4.340 0.000 0.000 0.218 225 L C 2.413 179.254 176.870 -0.048 0.000 1.130 225 L CA 1.389 56.160 54.840 -0.115 0.000 0.826 225 L CB -0.631 41.350 42.059 -0.130 0.000 0.941 225 L HN 0.647 nan 8.230 nan 0.000 0.451 226 K N -0.168 120.232 120.400 -0.000 0.000 2.211 226 K HA -0.182 4.138 4.320 0.000 0.000 0.204 226 K C 1.378 177.982 176.600 0.007 0.000 1.047 226 K CA 1.455 57.758 56.287 0.027 0.000 0.935 226 K CB -0.304 32.214 32.500 0.031 0.000 0.728 226 K HN 0.321 nan 8.250 nan 0.000 0.452 227 N N 1.291 119.972 118.700 -0.032 0.000 2.244 227 N HA -0.077 4.663 4.740 0.000 0.000 0.183 227 N C 1.886 177.342 175.510 -0.091 0.000 1.016 227 N CA 1.200 54.217 53.050 -0.055 0.000 0.866 227 N CB -0.194 38.254 38.487 -0.066 0.000 0.980 227 N HN 0.314 nan 8.380 nan 0.000 0.430 228 I N 1.193 121.695 120.570 -0.112 0.000 2.252 228 I HA -0.188 3.982 4.170 0.000 0.000 0.245 228 I C 2.082 178.174 176.117 -0.041 0.000 1.102 228 I CA 0.904 62.127 61.300 -0.128 0.000 1.385 228 I CB -0.152 37.717 38.000 -0.219 0.000 1.064 228 I HN 0.008 nan 8.210 nan 0.000 0.414 229 I N 0.624 121.211 120.570 0.028 0.000 2.315 229 I HA -0.260 3.910 4.170 0.000 0.000 0.248 229 I C 2.736 178.858 176.117 0.009 0.000 1.117 229 I CA 1.888 63.218 61.300 0.050 0.000 1.404 229 I CB -0.633 37.424 38.000 0.095 0.000 1.071 229 I HN 0.404 nan 8.210 nan 0.000 0.419 230 T N -0.201 114.367 114.554 0.023 0.000 2.821 230 T HA -0.156 4.194 4.350 0.000 0.000 0.267 230 T C 1.870 176.556 174.700 -0.024 0.000 1.046 230 T CA 0.785 62.914 62.100 0.047 0.000 1.139 230 T CB -0.591 68.320 68.868 0.072 0.000 0.871 230 T HN 0.228 nan 8.240 nan 0.000 0.454 231 L N 2.030 123.185 121.223 -0.113 0.000 2.046 231 L HA 0.206 4.546 4.340 0.000 0.000 0.208 231 L C 2.793 179.415 176.870 -0.413 0.000 1.077 231 L CA 1.843 56.527 54.840 -0.259 0.000 0.747 231 L CB -1.318 40.515 42.059 -0.376 0.000 0.896 231 L HN 0.335 nan 8.230 nan 0.000 0.432 232 A N -1.234 121.415 122.820 -0.286 0.000 1.902 232 A HA -0.224 4.097 4.320 0.000 0.000 0.217 232 A C 2.402 179.957 177.584 -0.049 0.000 1.181 232 A CA 1.764 53.693 52.037 -0.180 0.000 0.623 232 A CB -1.503 17.466 19.000 -0.052 0.000 0.818 232 A HN 0.639 nan 8.150 nan 0.000 0.443 233 C N -0.969 118.285 119.300 -0.076 0.000 2.413 233 C HA -0.031 4.429 4.460 0.000 0.000 0.276 233 C C 3.015 178.019 174.990 0.023 0.000 1.248 233 C CA 0.688 59.645 59.018 -0.101 0.000 1.742 233 C CB -1.658 25.959 27.740 -0.204 0.000 2.017 233 C HN 0.713 nan 8.230 nan 0.000 0.481 234 G N -0.081 108.770 108.800 0.085 0.000 2.446 234 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 234 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 234 G C 1.309 176.402 174.900 0.322 0.000 1.168 234 G CA 0.778 45.994 45.100 0.193 0.000 0.771 234 G HN 0.358 nan 8.290 nan 0.000 0.551 235 F N 1.071 121.073 119.950 0.086 0.000 2.120 235 F HA -0.110 4.417 4.527 0.000 0.000 0.300 235 F C 3.021 178.843 175.800 0.037 0.000 1.095 235 F CA 0.147 58.195 58.000 0.079 0.000 1.249 235 F CB -1.163 37.896 39.000 0.099 0.000 0.995 235 F HN 0.177 nan 8.300 nan 0.000 0.480 236 C N -0.129 119.295 119.300 0.208 0.000 2.453 236 C HA -0.163 4.297 4.460 0.000 0.000 0.277 236 C C 2.537 177.563 174.990 0.059 0.000 1.262 236 C CA 0.816 59.888 59.018 0.090 0.000 1.718 236 C CB -0.947 26.804 27.740 0.018 0.000 2.031 236 C HN 0.404 nan 8.230 nan 0.000 0.480 237 D N 0.727 121.167 120.400 0.067 0.000 2.104 237 D HA -0.077 4.563 4.640 0.000 0.000 0.194 237 D C 2.326 178.655 176.300 0.049 0.000 0.994 237 D CA 1.904 55.938 54.000 0.056 0.000 0.830 237 D CB -0.921 39.924 40.800 0.074 0.000 0.959 237 D HN 0.560 nan 8.370 nan 0.000 0.452 238 G N 0.685 109.525 108.800 0.066 0.000 2.442 238 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 238 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 238 G C 1.651 176.542 174.900 -0.016 0.000 1.141 238 G CA 0.191 45.303 45.100 0.021 0.000 0.763 238 G HN 0.270 nan 8.290 nan 0.000 0.554 239 L N -0.146 121.074 121.223 -0.005 0.000 2.610 239 L HA 0.133 4.473 4.340 0.000 0.000 0.232 239 L C 1.244 178.109 176.870 -0.009 0.000 1.149 239 L CA 0.185 55.013 54.840 -0.020 0.000 0.872 239 L CB -0.243 41.812 42.059 -0.007 0.000 0.992 239 L HN 0.263 nan 8.230 nan 0.000 0.447 240 N N 0.343 119.043 118.700 0.001 0.000 2.747 240 N HA -0.198 4.542 4.740 0.000 0.000 0.249 240 N C -0.337 175.175 175.510 0.002 0.000 1.107 240 N CA 0.439 53.489 53.050 0.001 0.000 0.707 240 N CB -1.285 37.198 38.487 -0.006 0.000 1.054 240 N HN 0.218 nan 8.380 nan 0.000 0.555 241 L N 0.332 121.559 121.223 0.006 0.000 2.417 241 L HA 0.408 4.749 4.340 0.000 0.000 0.268 241 L C -1.099 175.769 176.870 -0.004 0.000 1.158 241 L CA -1.407 53.434 54.840 0.003 0.000 0.819 241 L CB 0.060 42.123 42.059 0.006 0.000 1.112 241 L HN 0.114 nan 8.230 nan 0.000 0.458 242 P HA 0.066 nan 4.420 nan 0.000 0.274 242 P C 0.584 177.873 177.300 -0.019 0.000 1.246 242 P CA -0.416 62.679 63.100 -0.008 0.000 0.795 242 P CB 0.576 32.272 31.700 -0.007 0.000 1.006 243 T N -2.670 111.874 114.554 -0.017 0.000 2.788 243 T HA -0.190 4.160 4.350 0.000 0.000 0.268 243 T C 1.575 176.252 174.700 -0.040 0.000 1.044 243 T CA 1.504 63.588 62.100 -0.027 0.000 1.139 243 T CB -1.167 67.696 68.868 -0.009 0.000 0.867 243 T HN 0.370 nan 8.240 nan 0.000 0.454 244 N N 1.074 119.755 118.700 -0.031 0.000 2.069 244 N HA -0.152 4.588 4.740 0.000 0.000 0.196 244 N C 2.074 177.552 175.510 -0.054 0.000 1.024 244 N CA 1.741 54.769 53.050 -0.037 0.000 0.869 244 N CB -0.239 38.233 38.487 -0.026 0.000 1.035 244 N HN 0.421 nan 8.380 nan 0.000 0.434 245 S N 0.499 116.170 115.700 -0.047 0.000 2.371 245 S HA -0.063 4.407 4.470 0.000 0.000 0.224 245 S C 1.775 176.326 174.600 -0.082 0.000 1.029 245 S CA 0.656 58.823 58.200 -0.055 0.000 0.978 245 S CB -0.014 63.171 63.200 -0.025 0.000 0.833 245 S HN 0.308 nan 8.310 nan 0.000 0.466 246 K N 1.377 121.728 120.400 -0.082 0.000 2.057 246 K HA -0.043 4.277 4.320 0.000 0.000 0.207 246 K C 2.129 178.633 176.600 -0.160 0.000 1.049 246 K CA 1.402 57.616 56.287 -0.121 0.000 0.931 246 K CB -0.231 32.186 32.500 -0.138 0.000 0.714 246 K HN 0.220 nan 8.250 nan 0.000 0.440 247 S N 0.717 116.337 115.700 -0.133 0.000 2.382 247 S HA -0.138 4.333 4.470 0.000 0.000 0.228 247 S C 2.003 176.524 174.600 -0.132 0.000 1.027 247 S CA 1.165 59.291 58.200 -0.123 0.000 0.991 247 S CB -0.211 62.939 63.200 -0.083 0.000 0.823 247 S HN 0.507 nan 8.310 nan 0.000 0.469 248 A N 1.972 124.703 122.820 -0.148 0.000 1.877 248 A HA -0.051 4.269 4.320 0.000 0.000 0.216 248 A C 2.011 179.415 177.584 -0.301 0.000 1.186 248 A CA 1.120 53.035 52.037 -0.204 0.000 0.620 248 A CB -0.605 18.271 19.000 -0.207 0.000 0.822 248 A HN 0.391 nan 8.150 nan 0.000 0.443 249 I N 0.042 120.442 120.570 -0.284 0.000 2.163 249 I HA -0.243 3.927 4.170 0.000 0.000 0.243 249 I C 2.447 178.450 176.117 -0.189 0.000 1.085 249 I CA 1.367 62.496 61.300 -0.285 0.000 1.347 249 I CB -1.236 36.681 38.000 -0.139 0.000 1.044 249 I HN 0.308 nan 8.210 nan 0.000 0.408 250 I N 0.243 120.721 120.570 -0.154 0.000 2.163 250 I HA -0.321 3.849 4.170 0.000 0.000 0.243 250 I C 2.858 178.945 176.117 -0.050 0.000 1.085 250 I CA 1.305 62.547 61.300 -0.097 0.000 1.347 250 I CB -0.449 37.478 38.000 -0.121 0.000 1.044 250 I HN 0.196 nan 8.210 nan 0.000 0.408 251 R N 1.088 121.543 120.500 -0.074 0.000 2.083 251 R HA -0.203 4.137 4.340 0.000 0.000 0.237 251 R C 2.098 178.360 176.300 -0.063 0.000 1.137 251 R CA 1.937 58.014 56.100 -0.039 0.000 0.951 251 R CB -0.303 29.958 30.300 -0.065 0.000 0.851 251 R HN 0.468 nan 8.270 nan 0.000 0.434 252 N N -0.549 118.060 118.700 -0.152 0.000 2.188 252 N HA -0.116 4.624 4.740 0.000 0.000 0.184 252 N C 1.777 177.215 175.510 -0.119 0.000 1.018 252 N CA 1.311 54.269 53.050 -0.153 0.000 0.858 252 N CB -0.265 38.039 38.487 -0.305 0.000 0.989 252 N HN 0.386 nan 8.380 nan 0.000 0.426 253 G N 1.764 110.510 108.800 -0.090 0.000 2.440 253 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 253 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 253 G C 1.640 176.556 174.900 0.027 0.000 1.154 253 G CA 0.365 45.445 45.100 -0.033 0.000 0.767 253 G HN 0.214 nan 8.290 nan 0.000 0.552 254 I N 0.886 121.477 120.570 0.035 0.000 2.202 254 I HA -0.157 4.013 4.170 0.000 0.000 0.242 254 I C 2.473 178.578 176.117 -0.021 0.000 1.091 254 I CA 0.843 62.171 61.300 0.047 0.000 1.368 254 I CB -0.190 37.879 38.000 0.114 0.000 1.058 254 I HN 0.074 nan 8.210 nan 0.000 0.410 255 N N 0.696 119.375 118.700 -0.035 0.000 2.188 255 N HA -0.163 4.577 4.740 0.000 0.000 0.184 255 N C 1.685 177.156 175.510 -0.065 0.000 1.018 255 N CA 1.190 54.204 53.050 -0.060 0.000 0.858 255 N CB -0.202 38.255 38.487 -0.050 0.000 0.989 255 N HN 0.461 nan 8.380 nan 0.000 0.426 256 E N 0.470 120.611 120.200 -0.098 0.000 2.152 256 E HA -0.073 4.277 4.350 0.000 0.000 0.192 256 E C 1.891 178.680 176.600 0.315 0.000 0.983 256 E CA 0.311 56.672 56.400 -0.065 0.000 0.818 256 E CB -0.020 29.303 29.700 -0.630 0.000 0.758 256 E HN 0.319 nan 8.360 nan 0.000 0.467 257 M N 0.699 120.460 119.600 0.269 0.000 2.117 257 M HA -0.165 4.316 4.480 0.000 0.000 0.262 257 M C 2.041 178.336 176.300 -0.008 0.000 1.065 257 M CA 1.493 56.972 55.300 0.298 0.000 1.114 257 M CB -0.008 32.688 32.600 0.160 0.000 1.361 257 M HN 0.079 nan 8.290 nan 0.000 0.408 258 I N 0.354 120.740 120.570 -0.307 0.000 2.226 258 I HA -0.303 3.867 4.170 0.000 0.000 0.245 258 I C 2.312 178.323 176.117 -0.176 0.000 1.100 258 I CA 0.795 61.661 61.300 -0.722 0.000 1.374 258 I CB -0.444 37.251 38.000 -0.509 0.000 1.057 258 I HN 0.348 nan 8.210 nan 0.000 0.413 259 L N 0.309 121.576 121.223 0.072 0.000 2.046 259 L HA -0.223 4.117 4.340 0.000 0.000 0.208 259 L C 2.299 179.476 176.870 0.511 0.000 1.077 259 L CA 1.734 56.701 54.840 0.210 0.000 0.747 259 L CB -0.803 41.296 42.059 0.066 0.000 0.896 259 L HN 0.160 nan 8.230 nan 0.000 0.432 260 F N 0.325 120.642 119.950 0.611 0.000 2.120 260 F HA -0.132 4.395 4.527 0.000 0.000 0.300 260 F C 2.146 178.300 175.800 0.591 0.000 1.095 260 F CA 1.797 60.178 58.000 0.634 0.000 1.249 260 F CB -0.900 38.345 39.000 0.408 0.000 0.995 260 F HN 0.143 nan 8.300 nan 0.000 0.480 261 G N -0.020 109.076 108.800 0.493 0.000 2.421 261 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 261 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 261 G C 1.780 176.926 174.900 0.410 0.000 1.171 261 G CA 0.785 46.206 45.100 0.536 0.000 0.775 261 G HN 0.316 nan 8.290 nan 0.000 0.543 262 K N -0.136 120.452 120.400 0.314 0.000 2.009 262 K HA -0.059 4.261 4.320 0.000 0.000 0.210 262 K C 2.641 179.293 176.600 0.086 0.000 1.049 262 K CA 1.338 57.744 56.287 0.198 0.000 0.929 262 K CB -0.435 32.151 32.500 0.144 0.000 0.714 262 K HN 0.209 nan 8.250 nan 0.000 0.440 263 V N 0.479 120.419 119.914 0.044 0.000 2.237 263 V HA -0.221 3.899 4.120 0.000 0.000 0.245 263 V C 1.976 177.834 176.094 -0.394 0.000 1.046 263 V CA 1.843 64.020 62.300 -0.205 0.000 1.007 263 V CB -0.424 31.223 31.823 -0.292 0.000 0.638 263 V HN 0.182 nan 8.190 nan 0.000 0.445 264 F N -1.841 117.948 119.950 -0.267 0.000 2.569 264 F HA 0.221 4.749 4.527 0.000 0.000 0.295 264 F C 1.451 176.825 175.800 -0.710 0.000 1.115 264 F CA 0.642 58.304 58.000 -0.564 0.000 1.450 264 F CB -0.003 38.409 39.000 -0.980 0.000 1.107 264 F HN 0.082 nan 8.300 nan 0.000 0.563 265 F N -0.194 119.754 119.950 -0.004 0.000 2.735 265 F HA 0.215 4.742 4.527 0.000 0.000 0.304 265 F C 0.809 176.623 175.800 0.022 0.000 1.119 265 F CA -0.460 57.551 58.000 0.018 0.000 1.280 265 F CB -0.328 38.696 39.000 0.040 0.000 0.994 265 F HN -0.098 nan 8.300 nan 0.000 0.520 266 Q N 0.064 119.922 119.800 0.097 0.000 2.253 266 Q HA -0.288 4.053 4.340 0.000 0.000 0.186 266 Q C -0.007 176.046 176.000 0.089 0.000 0.624 266 Q CA 1.792 57.631 55.803 0.059 0.000 1.417 266 Q CB -1.523 27.240 28.738 0.041 0.000 1.543 266 Q HN 0.663 nan 8.270 nan 0.000 0.809 267 K N -1.441 119.049 120.400 0.149 0.000 2.610 267 K HA 0.644 4.964 4.320 0.000 0.000 0.278 267 K C -1.730 175.008 176.600 0.230 0.000 0.964 267 K CA -0.879 55.494 56.287 0.143 0.000 0.859 267 K CB 1.380 33.926 32.500 0.077 0.000 1.434 267 K HN -0.027 nan 8.250 nan 0.000 0.410 268 F N 2.187 122.173 119.950 0.060 0.000 2.915 268 F HA 0.292 4.819 4.527 0.000 0.000 0.350 268 F C -1.238 174.579 175.800 0.028 0.000 1.248 268 F CA -0.695 57.335 58.000 0.051 0.000 1.084 268 F CB 1.568 40.616 39.000 0.080 0.000 1.391 268 F HN 0.729 nan 8.300 nan 0.000 0.548 269 N N 4.087 122.746 118.700 -0.067 0.000 2.416 269 N HA 0.026 4.766 4.740 0.000 0.000 0.265 269 N C 0.836 176.411 175.510 0.108 0.000 1.195 269 N CA 0.480 53.531 53.050 0.001 0.000 0.943 269 N CB 1.022 39.454 38.487 -0.092 0.000 1.115 269 N HN 0.693 nan 8.380 nan 0.000 0.481 270 E N 2.406 122.732 120.200 0.210 0.000 2.204 270 E HA -0.092 4.258 4.350 0.000 0.000 0.194 270 E C 0.973 177.616 176.600 0.073 0.000 0.989 270 E CA 0.846 57.370 56.400 0.206 0.000 0.824 270 E CB 0.075 29.849 29.700 0.123 0.000 0.756 270 E HN 0.563 nan 8.360 nan 0.000 0.477 271 N N 0.564 119.286 118.700 0.036 0.000 2.348 271 N HA -0.136 4.604 4.740 0.000 0.000 0.185 271 N C 1.254 176.745 175.510 -0.031 0.000 1.019 271 N CA 0.747 53.800 53.050 0.005 0.000 0.880 271 N CB -0.073 38.420 38.487 0.010 0.000 0.965 271 N HN 0.201 nan 8.380 nan 0.000 0.437 272 I N 0.596 121.134 120.570 -0.054 0.000 2.567 272 I HA -0.136 4.035 4.170 0.000 0.000 0.257 272 I C 1.817 177.879 176.117 -0.092 0.000 1.184 272 I CA 0.483 61.729 61.300 -0.090 0.000 1.451 272 I CB -0.797 37.089 38.000 -0.190 0.000 1.089 272 I HN 0.124 nan 8.210 nan 0.000 0.441 273 L N 0.271 121.407 121.223 -0.144 0.000 2.191 273 L HA -0.129 4.211 4.340 0.000 0.000 0.212 273 L C 2.363 179.019 176.870 -0.357 0.000 1.103 273 L CA 1.428 56.004 54.840 -0.440 0.000 0.769 273 L CB -0.967 40.515 42.059 -0.961 0.000 0.908 273 L HN 0.285 nan 8.230 nan 0.000 0.438 274 L N -1.116 120.038 121.223 -0.115 0.000 2.478 274 L HA -0.039 4.301 4.340 0.000 0.000 0.223 274 L C 1.124 178.026 176.870 0.054 0.000 1.140 274 L CA 0.165 55.047 54.840 0.070 0.000 0.842 274 L CB -0.172 41.936 42.059 0.082 0.000 0.953 274 L HN 0.165 nan 8.230 nan 0.000 0.452 275 E N -0.432 119.767 120.200 -0.002 0.000 2.312 275 E HA 0.042 4.393 4.350 0.000 0.000 0.259 275 E C 0.981 177.577 176.600 -0.008 0.000 1.122 275 E CA -0.012 56.382 56.400 -0.010 0.000 0.922 275 E CB 1.323 31.000 29.700 -0.038 0.000 1.109 275 E HN -0.181 nan 8.360 nan 0.000 0.442 276 S N 0.427 116.107 115.700 -0.033 0.000 2.399 276 S HA -0.152 4.318 4.470 0.000 0.000 0.231 276 S C 1.953 176.525 174.600 -0.047 0.000 1.022 276 S CA 1.592 59.762 58.200 -0.049 0.000 0.983 276 S CB -0.331 62.805 63.200 -0.107 0.000 0.803 276 S HN 0.670 nan 8.310 nan 0.000 0.480 277 C N 0.389 119.656 119.300 -0.055 0.000 2.456 277 C HA 0.401 4.861 4.460 0.000 0.000 0.279 277 C C 2.099 177.077 174.990 -0.020 0.000 1.427 277 C CA -0.236 58.752 59.018 -0.050 0.000 1.778 277 C CB -1.839 25.864 27.740 -0.062 0.000 1.842 277 C HN 0.522 nan 8.230 nan 0.000 0.531 278 G N -0.125 108.666 108.800 -0.014 0.000 3.348 278 G HA2 0.332 4.292 3.960 0.000 0.000 0.180 278 G HA3 0.332 4.292 3.960 0.000 0.000 0.180 278 G C 0.691 175.629 174.900 0.063 0.000 1.915 278 G CA 0.052 45.143 45.100 -0.016 0.000 0.937 278 G HN 0.210 nan 8.290 nan 0.000 0.564 279 F N 1.862 121.843 119.950 0.051 0.000 2.087 279 F HA -0.164 4.363 4.527 0.000 0.000 0.299 279 F C 3.146 178.962 175.800 0.026 0.000 1.100 279 F CA 1.307 59.336 58.000 0.048 0.000 1.226 279 F CB -0.919 38.108 39.000 0.045 0.000 0.983 279 F HN 0.244 nan 8.300 nan 0.000 0.479 280 A N -0.538 122.410 122.820 0.213 0.000 1.877 280 A HA -0.247 4.073 4.320 0.000 0.000 0.216 280 A C 2.041 179.640 177.584 0.024 0.000 1.186 280 A CA 2.058 54.144 52.037 0.081 0.000 0.620 280 A CB -1.043 17.976 19.000 0.031 0.000 0.822 280 A HN 0.359 nan 8.150 nan 0.000 0.443 281 D N -0.293 120.119 120.400 0.019 0.000 2.178 281 D HA -0.075 4.565 4.640 0.000 0.000 0.202 281 D C 1.705 178.011 176.300 0.010 0.000 0.974 281 D CA 0.941 54.930 54.000 -0.018 0.000 0.841 281 D CB -0.226 40.554 40.800 -0.034 0.000 0.953 281 D HN 0.506 nan 8.370 nan 0.000 0.478 282 I N 0.852 121.470 120.570 0.080 0.000 2.202 282 I HA -0.224 3.946 4.170 0.000 0.000 0.242 282 I C 2.473 178.680 176.117 0.150 0.000 1.091 282 I CA 0.967 62.353 61.300 0.143 0.000 1.368 282 I CB -0.364 37.767 38.000 0.219 0.000 1.058 282 I HN 0.128 nan 8.210 nan 0.000 0.410 283 I N -1.841 118.769 120.570 0.067 0.000 2.394 283 I HA -0.166 4.004 4.170 0.000 0.000 0.251 283 I C 2.337 178.161 176.117 -0.488 0.000 1.136 283 I CA 1.392 62.547 61.300 -0.243 0.000 1.425 283 I CB -1.047 36.874 38.000 -0.131 0.000 1.079 283 I HN 0.042 nan 8.210 nan 0.000 0.425 284 T N 0.893 115.310 114.554 -0.229 0.000 2.788 284 T HA -0.094 4.256 4.350 0.000 0.000 0.268 284 T C 2.088 176.678 174.700 -0.182 0.000 1.044 284 T CA 1.870 63.848 62.100 -0.202 0.000 1.139 284 T CB -0.212 68.582 68.868 -0.123 0.000 0.867 284 T HN 0.433 nan 8.240 nan 0.000 0.454 285 S N 1.394 117.026 115.700 -0.114 0.000 2.406 285 S HA 0.017 4.488 4.470 0.000 0.000 0.228 285 S C 1.710 176.325 174.600 0.025 0.000 1.020 285 S CA 0.850 59.027 58.200 -0.039 0.000 0.965 285 S CB -0.308 62.894 63.200 0.004 0.000 0.798 285 S HN 0.755 nan 8.310 nan 0.000 0.488 286 F N 1.221 121.172 119.950 0.001 0.000 2.473 286 F HA 0.347 4.874 4.527 0.000 0.000 0.294 286 F C 1.443 177.250 175.800 0.012 0.000 1.103 286 F CA 0.361 58.366 58.000 0.009 0.000 1.442 286 F CB -0.716 38.292 39.000 0.013 0.000 1.097 286 F HN 0.006 nan 8.300 nan 0.000 0.547 287 L N 0.901 121.816 121.223 -0.513 0.000 2.291 287 L HA 0.188 4.528 4.340 0.000 0.000 0.214 287 L C 1.564 178.370 176.870 -0.106 0.000 1.120 287 L CA 0.274 54.935 54.840 -0.299 0.000 0.799 287 L CB -0.861 40.946 42.059 -0.420 0.000 0.925 287 L HN 0.269 nan 8.230 nan 0.000 0.446 288 A N -0.293 122.474 122.820 -0.088 0.000 2.354 288 A HA 0.484 4.804 4.320 0.000 0.000 0.269 288 A C 1.237 178.829 177.584 0.013 0.000 1.109 288 A CA 0.230 52.246 52.037 -0.034 0.000 0.800 288 A CB 0.814 19.787 19.000 -0.046 0.000 1.045 288 A HN 0.257 nan 8.150 nan 0.000 0.489 289 G N 1.269 110.081 108.800 0.020 0.000 2.424 289 G HA2 -0.054 3.906 3.960 0.000 0.000 0.214 289 G HA3 -0.054 3.906 3.960 0.000 0.000 0.214 289 G C 0.752 175.682 174.900 0.049 0.000 1.202 289 G CA 0.030 45.155 45.100 0.041 0.000 0.793 289 G HN 0.602 nan 8.290 nan 0.000 0.534 290 R N 1.486 122.007 120.500 0.036 0.000 3.688 290 R HA 0.255 4.595 4.340 0.000 0.000 0.194 290 R C 0.114 176.435 176.300 0.036 0.000 1.677 290 R CA 0.075 56.199 56.100 0.040 0.000 1.351 290 R CB -0.345 29.973 30.300 0.030 0.000 1.338 290 R HN 0.448 nan 8.270 nan 0.000 0.731 291 N N -0.674 118.057 118.700 0.053 0.000 2.511 291 N HA -0.006 4.734 4.740 0.000 0.000 0.312 291 N C 0.774 176.327 175.510 0.071 0.000 0.637 291 N CA 0.929 54.004 53.050 0.041 0.000 0.827 291 N CB -0.525 37.972 38.487 0.016 0.000 2.277 291 N HN 0.161 nan 8.380 nan 0.000 1.416 292 A N 1.011 123.885 122.820 0.090 0.000 1.935 292 A HA 0.070 4.391 4.320 0.000 0.000 0.214 292 A C 1.828 179.499 177.584 0.145 0.000 1.178 292 A CA 1.966 54.074 52.037 0.118 0.000 0.640 292 A CB -0.362 18.726 19.000 0.147 0.000 0.825 292 A HN 0.449 nan 8.150 nan 0.000 0.447 293 K N 0.362 120.838 120.400 0.126 0.000 2.288 293 K HA -0.105 4.215 4.320 0.000 0.000 0.201 293 K C 1.559 178.239 176.600 0.133 0.000 1.048 293 K CA 1.782 58.141 56.287 0.119 0.000 0.956 293 K CB -1.325 31.230 32.500 0.091 0.000 0.746 293 K HN 0.558 nan 8.250 nan 0.000 0.461 294 C N -0.806 118.588 119.300 0.155 0.000 2.514 294 C HA 0.269 4.729 4.460 0.000 0.000 0.271 294 C C 2.210 177.375 174.990 0.292 0.000 1.399 294 C CA -0.007 59.126 59.018 0.191 0.000 1.765 294 C CB -0.829 27.028 27.740 0.194 0.000 1.893 294 C HN 0.432 nan 8.230 nan 0.000 0.531 295 S N 1.966 117.874 115.700 0.347 0.000 2.395 295 S HA 0.125 4.595 4.470 0.000 0.000 0.225 295 S C 2.314 177.194 174.600 0.468 0.000 1.027 295 S CA 1.210 59.724 58.200 0.525 0.000 0.965 295 S CB -0.471 62.972 63.200 0.406 0.000 0.812 295 S HN 0.831 nan 8.310 nan 0.000 0.482 296 A N 1.522 124.518 122.820 0.293 0.000 1.972 296 A HA -0.103 4.217 4.320 0.000 0.000 0.219 296 A C 2.017 179.662 177.584 0.102 0.000 1.169 296 A CA 1.697 53.849 52.037 0.191 0.000 0.635 296 A CB -0.499 18.582 19.000 0.136 0.000 0.810 296 A HN 0.421 nan 8.150 nan 0.000 0.446 297 E N -1.004 119.258 120.200 0.104 0.000 2.152 297 E HA -0.117 4.234 4.350 0.000 0.000 0.192 297 E C 1.509 178.097 176.600 -0.020 0.000 0.983 297 E CA 0.930 57.352 56.400 0.037 0.000 0.818 297 E CB -0.414 29.317 29.700 0.053 0.000 0.758 297 E HN 0.562 nan 8.360 nan 0.000 0.467 298 F N 0.674 120.514 119.950 -0.184 0.000 2.171 298 F HA -0.006 4.521 4.527 0.000 0.000 0.300 298 F C 0.689 176.275 175.800 -0.357 0.000 1.090 298 F CA 0.734 58.491 58.000 -0.405 0.000 1.293 298 F CB 0.230 38.772 39.000 -0.763 0.000 1.013 298 F HN -0.057 nan 8.300 nan 0.000 0.486 299 I N 2.312 122.707 120.570 -0.292 0.000 2.191 299 I HA 0.120 4.290 4.170 0.000 0.000 0.289 299 I C 0.398 176.364 176.117 -0.251 0.000 1.141 299 I CA 0.271 61.339 61.300 -0.388 0.000 1.430 299 I CB -0.491 37.308 38.000 -0.334 0.000 1.497 299 I HN 0.202 nan 8.210 nan 0.000 0.636 300 K N 1.012 121.240 120.400 -0.285 0.000 3.010 300 K HA 0.172 4.492 4.320 0.000 0.000 0.205 300 K C 0.345 176.816 176.600 -0.215 0.000 1.704 300 K CA 0.223 56.393 56.287 -0.194 0.000 1.297 300 K CB 0.546 32.967 32.500 -0.131 0.000 2.032 300 K HN 0.107 nan 8.250 nan 0.000 0.573 301 S N 2.277 117.821 115.700 -0.259 0.000 2.269 301 S HA 0.178 4.648 4.470 0.000 0.000 0.194 301 S C 0.712 175.081 174.600 -0.384 0.000 1.547 301 S CA -0.157 57.892 58.200 -0.252 0.000 1.186 301 S CB 0.466 63.562 63.200 -0.174 0.000 1.069 301 S HN 0.333 nan 8.310 nan 0.000 0.473 302 T N 1.481 115.750 114.554 -0.475 0.000 2.701 302 T HA -0.003 4.347 4.350 0.000 0.000 0.263 302 T C -0.831 173.568 174.700 -0.501 0.000 1.040 302 T CA 0.974 62.637 62.100 -0.729 0.000 1.147 302 T CB -1.358 67.110 68.868 -0.666 0.000 0.865 302 T HN 0.435 nan 8.240 nan 0.000 0.426 303 P HA 0.249 nan 4.420 nan 0.000 0.249 303 P C 0.456 177.676 177.300 -0.134 0.000 1.229 303 P CA 0.532 63.530 63.100 -0.170 0.000 0.788 303 P CB 0.005 31.632 31.700 -0.122 0.000 1.072 304 K N -0.477 119.823 120.400 -0.167 0.000 2.374 304 K HA 0.236 4.556 4.320 0.000 0.000 0.202 304 K C 0.394 176.927 176.600 -0.111 0.000 1.040 304 K CA 0.070 56.286 56.287 -0.118 0.000 1.085 304 K CB 0.894 33.326 32.500 -0.113 0.000 0.873 304 K HN 0.026 nan 8.250 nan 0.000 0.539 305 K N 1.543 121.855 120.400 -0.147 0.000 2.553 305 K HA 0.135 4.455 4.320 0.000 0.000 0.250 305 K C -0.640 175.930 176.600 -0.050 0.000 0.953 305 K CA -0.366 55.862 56.287 -0.097 0.000 0.800 305 K CB 2.269 34.702 32.500 -0.113 0.000 1.243 305 K HN 0.025 nan 8.250 nan 0.000 0.435 306 T N -1.986 112.579 114.554 0.018 0.000 2.824 306 T HA 0.238 4.588 4.350 0.000 0.000 0.277 306 T C 0.998 175.733 174.700 0.058 0.000 0.975 306 T CA -0.455 61.689 62.100 0.074 0.000 0.966 306 T CB 0.668 69.598 68.868 0.103 0.000 1.054 306 T HN 0.669 nan 8.240 nan 0.000 0.533 307 W N -0.188 121.164 121.300 0.086 0.000 2.381 307 W HA 0.049 4.709 4.660 0.000 0.000 0.301 307 W C 2.816 179.347 176.519 0.020 0.000 1.205 307 W CA 0.563 57.899 57.345 -0.015 0.000 1.285 307 W CB -0.027 29.366 29.460 -0.111 0.000 1.133 307 W HN 0.767 nan 8.180 nan 0.000 0.521 308 E N 0.820 121.179 120.200 0.265 0.000 2.085 308 E HA -0.269 4.081 4.350 0.000 0.000 0.194 308 E C 1.905 178.578 176.600 0.122 0.000 0.994 308 E CA 1.550 58.047 56.400 0.161 0.000 0.801 308 E CB -0.263 29.510 29.700 0.122 0.000 0.743 308 E HN 0.425 nan 8.360 nan 0.000 0.453 309 E N 0.130 120.394 120.200 0.106 0.000 2.110 309 E HA -0.156 4.194 4.350 0.000 0.000 0.193 309 E C 2.208 178.853 176.600 0.075 0.000 0.988 309 E CA 0.701 57.144 56.400 0.072 0.000 0.804 309 E CB 0.007 29.737 29.700 0.050 0.000 0.745 309 E HN 0.228 nan 8.360 nan 0.000 0.458 310 L N 0.362 121.644 121.223 0.099 0.000 2.492 310 L HA -0.013 4.327 4.340 0.000 0.000 0.223 310 L C 2.003 178.952 176.870 0.131 0.000 1.132 310 L CA 0.401 55.303 54.840 0.103 0.000 0.850 310 L CB -0.015 42.104 42.059 0.101 0.000 0.966 310 L HN 0.097 nan 8.230 nan 0.000 0.454 311 E N -0.097 120.188 120.200 0.143 0.000 2.158 311 E HA -0.115 4.236 4.350 0.000 0.000 0.191 311 E C 1.688 178.333 176.600 0.076 0.000 0.982 311 E CA 0.568 57.038 56.400 0.116 0.000 0.823 311 E CB 0.174 29.941 29.700 0.111 0.000 0.766 311 E HN 0.480 nan 8.360 nan 0.000 0.468 312 N N 0.790 119.530 118.700 0.067 0.000 2.092 312 N HA -0.158 4.582 4.740 0.000 0.000 0.189 312 N C 2.097 177.633 175.510 0.042 0.000 1.040 312 N CA 1.651 54.730 53.050 0.048 0.000 0.845 312 N CB -0.594 37.918 38.487 0.042 0.000 1.017 312 N HN 0.278 nan 8.380 nan 0.000 0.426 313 E N 1.501 121.728 120.200 0.045 0.000 2.118 313 E HA -0.113 4.237 4.350 0.000 0.000 0.195 313 E C 1.865 178.488 176.600 0.039 0.000 0.992 313 E CA 1.249 57.670 56.400 0.036 0.000 0.804 313 E CB -0.365 29.354 29.700 0.033 0.000 0.741 313 E HN 0.192 nan 8.360 nan 0.000 0.458 314 I N -0.960 119.641 120.570 0.052 0.000 3.194 314 I HA 0.153 4.323 4.170 0.000 0.000 0.271 314 I C 2.206 178.353 176.117 0.050 0.000 1.150 314 I CA 0.401 61.733 61.300 0.054 0.000 1.440 314 I CB -0.573 37.472 38.000 0.074 0.000 1.276 314 I HN 0.206 nan 8.210 nan 0.000 0.457 315 L N 1.504 122.761 121.223 0.056 0.000 2.653 315 L HA 0.178 4.518 4.340 0.000 0.000 0.232 315 L C 1.177 178.068 176.870 0.034 0.000 1.169 315 L CA 0.288 55.155 54.840 0.046 0.000 0.951 315 L CB -0.935 41.155 42.059 0.052 0.000 1.181 315 L HN 0.413 nan 8.230 nan 0.000 0.460 316 K N 0.246 120.664 120.400 0.030 0.000 3.071 316 K HA -0.151 4.169 4.320 0.000 0.000 0.265 316 K C 1.115 177.727 176.600 0.020 0.000 1.060 316 K CA 1.297 57.596 56.287 0.020 0.000 0.767 316 K CB -2.715 29.791 32.500 0.011 0.000 1.241 316 K HN 0.883 nan 8.250 nan 0.000 0.486 317 G N -2.199 106.618 108.800 0.029 0.000 2.213 317 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 317 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 317 G C 0.089 175.007 174.900 0.030 0.000 0.991 317 G CA 0.381 45.498 45.100 0.029 0.000 0.629 317 G HN 1.247 nan 8.290 nan 0.000 0.517 318 Q N 1.078 120.896 119.800 0.030 0.000 2.327 318 Q HA 0.428 4.768 4.340 0.000 0.000 0.254 318 Q C 0.500 176.513 176.000 0.021 0.000 0.952 318 Q CA 0.136 55.953 55.803 0.024 0.000 0.884 318 Q CB 0.828 29.580 28.738 0.025 0.000 1.224 318 Q HN 0.504 nan 8.270 nan 0.000 0.422 319 K N 1.290 121.690 120.400 0.001 0.000 2.270 319 K HA 0.162 4.482 4.320 0.000 0.000 0.276 319 K C -0.088 176.495 176.600 -0.028 0.000 1.023 319 K CA -0.635 55.645 56.287 -0.012 0.000 0.955 319 K CB 0.525 33.002 32.500 -0.039 0.000 0.975 319 K HN 0.299 nan 8.250 nan 0.000 0.471 320 L N 3.451 124.651 121.223 -0.040 0.000 2.315 320 L HA 0.009 4.349 4.340 0.000 0.000 0.283 320 L C 1.208 178.002 176.870 -0.126 0.000 1.089 320 L CA 0.387 55.180 54.840 -0.078 0.000 0.833 320 L CB 1.020 43.012 42.059 -0.112 0.000 1.170 320 L HN 0.586 nan 8.230 nan 0.000 0.442 321 Q N 3.766 123.505 119.800 -0.102 0.000 2.119 321 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 321 Q C 1.759 177.697 176.000 -0.103 0.000 0.972 321 Q CA 1.926 57.670 55.803 -0.098 0.000 0.847 321 Q CB -0.227 28.461 28.738 -0.084 0.000 0.903 321 Q HN 0.917 nan 8.270 nan 0.000 0.433 322 G N -0.978 107.735 108.800 -0.145 0.000 2.440 322 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 322 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 322 G C 1.511 176.257 174.900 -0.256 0.000 1.154 322 G CA 1.264 46.252 45.100 -0.187 0.000 0.767 322 G HN 0.454 nan 8.290 nan 0.000 0.552 323 T N -0.084 114.237 114.554 -0.388 0.000 2.777 323 T HA -0.062 4.289 4.350 0.000 0.000 0.266 323 T C 2.563 177.206 174.700 -0.095 0.000 1.040 323 T CA 1.397 63.228 62.100 -0.448 0.000 1.141 323 T CB -0.175 68.101 68.868 -0.987 0.000 0.868 323 T HN 0.027 nan 8.240 nan 0.000 0.444 324 V N 1.407 121.271 119.914 -0.082 0.000 2.307 324 V HA -0.135 3.985 4.120 0.000 0.000 0.245 324 V C 2.825 179.046 176.094 0.211 0.000 1.045 324 V CA 2.284 64.618 62.300 0.055 0.000 1.024 324 V CB -1.242 30.613 31.823 0.053 0.000 0.651 324 V HN 0.530 nan 8.190 nan 0.000 0.449 325 T N 0.894 115.556 114.554 0.179 0.000 2.665 325 T HA -0.249 4.101 4.350 0.000 0.000 0.268 325 T C 1.915 176.554 174.700 -0.103 0.000 1.035 325 T CA 1.987 64.170 62.100 0.138 0.000 1.151 325 T CB -0.446 68.442 68.868 0.034 0.000 0.862 325 T HN 0.293 nan 8.240 nan 0.000 0.438 326 L N 1.336 122.497 121.223 -0.103 0.000 2.046 326 L HA 0.003 4.343 4.340 0.000 0.000 0.208 326 L C 2.351 179.251 176.870 0.050 0.000 1.077 326 L CA 1.820 56.602 54.840 -0.096 0.000 0.747 326 L CB -0.608 41.439 42.059 -0.020 0.000 0.896 326 L HN 0.102 nan 8.230 nan 0.000 0.432 327 K N -1.591 118.816 120.400 0.012 0.000 2.032 327 K HA -0.241 4.079 4.320 0.000 0.000 0.209 327 K C 2.143 178.623 176.600 -0.201 0.000 1.048 327 K CA 2.209 58.387 56.287 -0.181 0.000 0.927 327 K CB -0.348 31.827 32.500 -0.542 0.000 0.712 327 K HN 0.381 nan 8.250 nan 0.000 0.441 328 Y N -0.110 120.127 120.300 -0.107 0.000 2.337 328 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 328 Y C 2.176 177.926 175.900 -0.251 0.000 1.123 328 Y CA 0.493 58.490 58.100 -0.171 0.000 1.201 328 Y CB -0.114 38.214 38.460 -0.220 0.000 1.011 328 Y HN -0.153 nan 8.280 nan 0.000 0.545 329 V N -0.761 118.999 119.914 -0.257 0.000 2.295 329 V HA -0.334 3.786 4.120 0.000 0.000 0.246 329 V C 2.008 177.901 176.094 -0.335 0.000 1.049 329 V CA 2.106 64.089 62.300 -0.528 0.000 1.024 329 V CB -0.817 30.441 31.823 -0.942 0.000 0.648 329 V HN 0.446 nan 8.190 nan 0.000 0.447 330 Y N 0.218 120.343 120.300 -0.292 0.000 2.181 330 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 330 Y C 2.733 178.506 175.900 -0.212 0.000 1.146 330 Y CA 2.161 60.120 58.100 -0.236 0.000 1.164 330 Y CB -0.556 37.742 38.460 -0.269 0.000 0.982 330 Y HN 0.385 nan 8.280 nan 0.000 0.515 331 H N 0.067 118.973 119.070 -0.274 0.000 2.352 331 H HA -0.199 4.357 4.556 0.000 0.000 0.299 331 H C 2.008 177.179 175.328 -0.261 0.000 1.097 331 H CA 2.334 58.212 56.048 -0.284 0.000 1.311 331 H CB -0.183 29.463 29.762 -0.192 0.000 1.377 331 H HN 0.425 nan 8.280 nan 0.000 0.504 332 M N -0.271 119.276 119.600 -0.089 0.000 2.175 332 M HA -0.123 4.357 4.480 0.000 0.000 0.264 332 M C 2.626 178.864 176.300 -0.104 0.000 1.063 332 M CA 1.260 56.467 55.300 -0.156 0.000 1.119 332 M CB -0.089 32.232 32.600 -0.465 0.000 1.377 332 M HN 0.178 nan 8.290 nan 0.000 0.415 333 I N -0.051 120.397 120.570 -0.203 0.000 2.202 333 I HA -0.275 3.895 4.170 0.000 0.000 0.242 333 I C 2.521 178.554 176.117 -0.139 0.000 1.091 333 I CA 1.116 62.395 61.300 -0.034 0.000 1.368 333 I CB -0.375 37.501 38.000 -0.207 0.000 1.058 333 I HN 0.189 nan 8.210 nan 0.000 0.410 334 K N 1.750 121.874 120.400 -0.460 0.000 2.026 334 K HA -0.242 4.078 4.320 0.000 0.000 0.208 334 K C 1.972 178.407 176.600 -0.275 0.000 1.048 334 K CA 2.038 58.032 56.287 -0.487 0.000 0.929 334 K CB -0.301 31.731 32.500 -0.780 0.000 0.713 334 K HN 0.547 nan 8.250 nan 0.000 0.439 335 E N -0.142 119.892 120.200 -0.277 0.000 2.204 335 E HA -0.171 4.179 4.350 0.000 0.000 0.194 335 E C 1.169 177.732 176.600 -0.061 0.000 0.989 335 E CA 0.942 57.238 56.400 -0.174 0.000 0.824 335 E CB -0.075 29.520 29.700 -0.174 0.000 0.756 335 E HN 0.113 nan 8.360 nan 0.000 0.477 336 K N 0.594 120.994 120.400 -0.000 0.000 2.444 336 K HA 0.049 4.369 4.320 0.000 0.000 0.193 336 K C -0.077 176.528 176.600 0.009 0.000 1.024 336 K CA 0.085 56.385 56.287 0.021 0.000 1.077 336 K CB 0.030 32.566 32.500 0.059 0.000 0.833 336 K HN 0.148 nan 8.250 nan 0.000 0.517 337 N N 0.805 119.499 118.700 -0.011 0.000 2.727 337 N HA -0.184 4.556 4.740 0.000 0.000 0.251 337 N C 0.036 175.573 175.510 0.044 0.000 1.040 337 N CA 0.810 53.857 53.050 -0.004 0.000 0.712 337 N CB -1.275 37.205 38.487 -0.011 0.000 0.912 337 N HN 0.326 nan 8.380 nan 0.000 0.545 338 M N -1.012 118.652 119.600 0.106 0.000 2.502 338 M HA 0.029 4.509 4.480 0.000 0.000 0.351 338 M C 1.647 178.130 176.300 0.305 0.000 1.118 338 M CA 0.161 55.587 55.300 0.210 0.000 0.952 338 M CB 0.259 33.071 32.600 0.355 0.000 1.424 338 M HN 0.220 nan 8.290 nan 0.000 0.529 339 T N -1.934 112.738 114.554 0.197 0.000 2.849 339 T HA -0.131 4.219 4.350 0.000 0.000 0.270 339 T C 1.378 176.201 174.700 0.204 0.000 1.066 339 T CA 1.711 63.953 62.100 0.238 0.000 1.130 339 T CB -0.405 68.567 68.868 0.173 0.000 0.864 339 T HN 0.268 nan 8.240 nan 0.000 0.481 340 N N 1.699 120.471 118.700 0.119 0.000 2.223 340 N HA -0.031 4.709 4.740 0.000 0.000 0.185 340 N C 1.690 177.206 175.510 0.009 0.000 1.016 340 N CA 1.138 54.219 53.050 0.052 0.000 0.863 340 N CB -0.275 38.226 38.487 0.023 0.000 0.983 340 N HN 0.553 nan 8.380 nan 0.000 0.429 341 E N -1.218 118.975 120.200 -0.011 0.000 2.478 341 E HA 0.131 4.481 4.350 0.000 0.000 0.194 341 E C -0.428 175.901 176.600 -0.452 0.000 1.045 341 E CA 0.276 56.535 56.400 -0.236 0.000 0.868 341 E CB 0.111 29.609 29.700 -0.336 0.000 0.885 341 E HN 0.295 nan 8.360 nan 0.000 0.505 342 F N 0.386 120.382 119.950 0.076 0.000 2.530 342 F HA 0.279 4.806 4.527 0.000 0.000 0.318 342 F C -1.686 174.145 175.800 0.052 0.000 1.356 342 F CA -2.156 55.885 58.000 0.067 0.000 1.135 342 F CB 1.296 40.439 39.000 0.238 0.000 1.315 342 F HN -0.052 nan 8.300 nan 0.000 0.549 343 P HA -0.214 nan 4.420 nan 0.000 0.215 343 P C 1.995 179.300 177.300 0.008 0.000 1.153 343 P CA 1.098 64.192 63.100 -0.010 0.000 0.853 343 P CB 0.657 32.246 31.700 -0.184 0.000 0.788 344 L N -0.904 120.362 121.223 0.072 0.000 2.005 344 L HA -0.065 4.275 4.340 0.000 0.000 0.207 344 L C 2.431 179.451 176.870 0.249 0.000 1.072 344 L CA 1.903 56.855 54.840 0.187 0.000 0.744 344 L CB -1.688 40.501 42.059 0.216 0.000 0.895 344 L HN -0.240 nan 8.230 nan 0.000 0.433 345 F N 0.060 120.138 119.950 0.214 0.000 2.161 345 F HA -0.193 4.334 4.527 0.000 0.000 0.300 345 F C 2.519 178.424 175.800 0.176 0.000 1.089 345 F CA 1.513 59.612 58.000 0.166 0.000 1.282 345 F CB -1.952 37.138 39.000 0.150 0.000 1.010 345 F HN 0.127 nan 8.300 nan 0.000 0.485 346 T N -0.448 114.346 114.554 0.401 0.000 2.674 346 T HA -0.153 4.197 4.350 0.000 0.000 0.265 346 T C 2.318 177.090 174.700 0.120 0.000 1.039 346 T CA 1.521 63.792 62.100 0.285 0.000 1.150 346 T CB -0.832 68.226 68.868 0.315 0.000 0.864 346 T HN 0.168 nan 8.240 nan 0.000 0.427 347 V N 1.255 121.249 119.914 0.133 0.000 2.515 347 V HA -0.032 4.089 4.120 0.000 0.000 0.250 347 V C 2.267 178.458 176.094 0.161 0.000 1.058 347 V CA 1.341 63.707 62.300 0.110 0.000 1.064 347 V CB -0.556 31.308 31.823 0.068 0.000 0.675 347 V HN 0.463 nan 8.190 nan 0.000 0.461 348 L N -0.365 120.978 121.223 0.200 0.000 2.083 348 L HA -0.182 4.158 4.340 0.000 0.000 0.209 348 L C 2.648 179.591 176.870 0.122 0.000 1.083 348 L CA 2.026 56.990 54.840 0.207 0.000 0.752 348 L CB -0.883 41.260 42.059 0.141 0.000 0.899 348 L HN 0.496 nan 8.230 nan 0.000 0.433 349 H N 1.031 120.082 119.070 -0.032 0.000 2.326 349 H HA -0.136 4.420 4.556 0.000 0.000 0.301 349 H C 2.146 177.447 175.328 -0.045 0.000 1.081 349 H CA 1.607 57.598 56.048 -0.095 0.000 1.334 349 H CB 0.281 29.705 29.762 -0.564 0.000 1.385 349 H HN 0.254 nan 8.280 nan 0.000 0.504 350 K N 0.100 120.551 120.400 0.085 0.000 2.032 350 K HA -0.116 4.204 4.320 0.000 0.000 0.209 350 K C 2.455 179.103 176.600 0.080 0.000 1.048 350 K CA 1.648 57.993 56.287 0.097 0.000 0.927 350 K CB 0.016 32.567 32.500 0.085 0.000 0.712 350 K HN 0.260 nan 8.250 nan 0.000 0.441 351 I N 0.542 121.177 120.570 0.109 0.000 2.252 351 I HA -0.255 3.915 4.170 0.000 0.000 0.245 351 I C 2.220 178.456 176.117 0.198 0.000 1.102 351 I CA 1.069 62.452 61.300 0.137 0.000 1.385 351 I CB -0.121 37.997 38.000 0.197 0.000 1.064 351 I HN 0.040 nan 8.210 nan 0.000 0.414 352 S N 0.115 115.857 115.700 0.070 0.000 2.371 352 S HA -0.016 4.454 4.470 0.000 0.000 0.224 352 S C 1.455 175.826 174.600 -0.381 0.000 1.029 352 S CA 1.392 59.473 58.200 -0.198 0.000 0.978 352 S CB -0.075 62.574 63.200 -0.918 0.000 0.833 352 S HN 0.341 nan 8.310 nan 0.000 0.466 353 F N 0.382 120.344 119.950 0.021 0.000 2.778 353 F HA 0.368 4.895 4.527 0.000 0.000 0.314 353 F C 1.332 177.140 175.800 0.013 0.000 1.073 353 F CA -0.342 57.632 58.000 -0.045 0.000 1.218 353 F CB 0.193 38.991 39.000 -0.335 0.000 1.037 353 F HN 0.056 nan 8.300 nan 0.000 0.594 354 E N 0.267 120.566 120.200 0.164 0.000 2.569 354 E HA 0.107 4.457 4.350 0.000 0.000 0.205 354 E C -0.086 176.573 176.600 0.099 0.000 1.006 354 E CA -0.181 56.305 56.400 0.142 0.000 0.985 354 E CB -0.011 29.781 29.700 0.154 0.000 1.060 354 E HN 0.065 nan 8.360 nan 0.000 0.460 355 N N 2.175 120.932 118.700 0.094 0.000 2.708 355 N HA -0.198 4.542 4.740 0.000 0.000 0.249 355 N C -0.548 174.972 175.510 0.017 0.000 1.097 355 N CA 0.856 53.934 53.050 0.047 0.000 0.710 355 N CB -0.666 37.842 38.487 0.035 0.000 1.032 355 N HN 0.348 nan 8.380 nan 0.000 0.551 356 E N 0.777 120.994 120.200 0.029 0.000 2.354 356 E HA 0.182 4.532 4.350 0.000 0.000 0.269 356 E C -0.395 176.189 176.600 -0.028 0.000 1.036 356 E CA -0.460 55.948 56.400 0.013 0.000 0.876 356 E CB 0.568 30.291 29.700 0.039 0.000 1.009 356 E HN 0.135 nan 8.360 nan 0.000 0.416 357 D N 4.719 125.097 120.400 -0.037 0.000 2.434 357 D HA 0.034 4.674 4.640 0.000 0.000 0.252 357 D C -1.753 174.505 176.300 -0.069 0.000 1.185 357 D CA -1.850 52.110 54.000 -0.066 0.000 0.886 357 D CB 1.129 41.899 40.800 -0.050 0.000 1.148 357 D HN 0.290 nan 8.370 nan 0.000 0.483 358 P HA -0.213 nan 4.420 nan 0.000 0.218 358 P C 1.291 178.559 177.300 -0.054 0.000 1.146 358 P CA 1.497 64.517 63.100 -0.134 0.000 0.820 358 P CB 0.024 31.588 31.700 -0.225 0.000 0.778 359 S N -1.882 113.790 115.700 -0.046 0.000 2.419 359 S HA -0.143 4.327 4.470 0.000 0.000 0.235 359 S C 1.942 176.546 174.600 0.007 0.000 1.019 359 S CA 1.564 59.754 58.200 -0.016 0.000 0.982 359 S CB -1.435 61.752 63.200 -0.023 0.000 0.789 359 S HN 0.082 nan 8.310 nan 0.000 0.490 360 S N 1.825 117.528 115.700 0.005 0.000 2.442 360 S HA 0.025 4.495 4.470 0.000 0.000 0.236 360 S C 1.597 176.218 174.600 0.036 0.000 1.007 360 S CA 0.959 59.167 58.200 0.014 0.000 0.965 360 S CB -0.616 62.591 63.200 0.012 0.000 0.773 360 S HN 0.490 nan 8.310 nan 0.000 0.504 361 L N 1.986 123.255 121.223 0.077 0.000 1.971 361 L HA -0.080 4.261 4.340 0.000 0.000 0.215 361 L C 1.934 178.915 176.870 0.185 0.000 1.072 361 L CA 1.849 56.780 54.840 0.152 0.000 0.758 361 L CB -0.711 41.467 42.059 0.197 0.000 0.889 361 L HN 0.289 nan 8.230 nan 0.000 0.433 362 L N -0.936 120.376 121.223 0.148 0.000 2.156 362 L HA -0.173 4.167 4.340 0.000 0.000 0.208 362 L C 2.559 179.502 176.870 0.121 0.000 1.095 362 L CA 1.118 56.058 54.840 0.167 0.000 0.770 362 L CB -0.494 41.625 42.059 0.100 0.000 0.914 362 L HN 0.293 nan 8.230 nan 0.000 0.439 363 K N -0.499 119.933 120.400 0.053 0.000 2.209 363 K HA -0.125 4.195 4.320 0.000 0.000 0.204 363 K C 1.971 178.547 176.600 -0.041 0.000 1.048 363 K CA 1.569 57.863 56.287 0.013 0.000 0.940 363 K CB -0.189 32.310 32.500 -0.001 0.000 0.729 363 K HN 0.304 nan 8.250 nan 0.000 0.451 364 T N 0.533 115.017 114.554 -0.117 0.000 2.759 364 T HA -0.125 4.225 4.350 0.000 0.000 0.269 364 T C 1.310 175.725 174.700 -0.476 0.000 1.042 364 T CA 1.386 63.271 62.100 -0.358 0.000 1.140 364 T CB -0.151 68.351 68.868 -0.609 0.000 0.864 364 T HN 0.138 nan 8.240 nan 0.000 0.455 365 F N -0.153 119.803 119.950 0.011 0.000 2.678 365 F HA 0.442 4.969 4.527 0.000 0.000 0.291 365 F C 1.106 176.906 175.800 0.000 0.000 1.123 365 F CA -0.141 57.860 58.000 0.002 0.000 1.395 365 F CB -0.218 38.781 39.000 -0.002 0.000 1.121 365 F HN -0.016 nan 8.300 nan 0.000 0.592 366 M N 2.667 122.361 119.600 0.156 0.000 2.775 366 M HA 0.192 4.672 4.480 0.000 0.000 0.313 366 M C -0.782 175.546 176.300 0.047 0.000 1.429 366 M CA -0.016 55.338 55.300 0.090 0.000 1.494 366 M CB -0.647 31.996 32.600 0.072 0.000 1.274 366 M HN 0.194 nan 8.290 nan 0.000 0.491 367 N N -0.092 118.634 118.700 0.043 0.000 2.972 367 N HA 0.324 5.064 4.740 0.000 0.000 0.262 367 N C -0.664 174.859 175.510 0.021 0.000 1.478 367 N CA -0.988 52.074 53.050 0.021 0.000 0.841 367 N CB 0.624 39.114 38.487 0.004 0.000 1.512 367 N HN 0.119 nan 8.380 nan 0.000 0.548 368 N N -0.779 117.929 118.700 0.012 0.000 2.276 368 N HA 0.017 4.758 4.740 0.000 0.000 0.212 368 N C -0.667 174.849 175.510 0.009 0.000 1.127 368 N CA 0.033 53.090 53.050 0.011 0.000 0.834 368 N CB 0.218 38.709 38.487 0.007 0.000 1.014 368 N HN 0.479 nan 8.380 nan 0.000 0.491 369 K N 1.636 122.042 120.400 0.010 0.000 2.416 369 K HA 0.114 4.434 4.320 0.000 0.000 0.283 369 K C -0.377 176.230 176.600 0.012 0.000 1.037 369 K CA -0.022 56.270 56.287 0.007 0.000 0.995 369 K CB 0.559 33.061 32.500 0.004 0.000 0.938 369 K HN -0.088 nan 8.250 nan 0.000 0.475 370 I N 4.223 124.797 120.570 0.007 0.000 2.321 370 I HA 0.071 4.241 4.170 0.000 0.000 0.291 370 I C 0.225 176.345 176.117 0.005 0.000 0.998 370 I CA -0.802 60.502 61.300 0.008 0.000 1.227 370 I CB 0.839 38.842 38.000 0.005 0.000 1.368 370 I HN 0.648 nan 8.210 nan 0.000 0.466 371 N N 6.905 125.610 118.700 0.008 0.000 2.520 371 N HA 0.143 4.884 4.740 0.000 0.000 0.273 371 N C -0.419 175.092 175.510 0.001 0.000 1.155 371 N CA 0.042 53.095 53.050 0.005 0.000 0.967 371 N CB 0.893 39.385 38.487 0.008 0.000 1.092 371 N HN 0.414 nan 8.380 nan 0.000 0.457 372 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 372 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 372 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 372 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 372 Q HN 0.000 nan 8.270 nan 0.000 0.481