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 1jcn_1_B DATA FIRST_RESID 10 DATA SEQUENCE TGYVPEDGLT AQQLFASADD LTYNDFLILP GFIDFIADEV DLTSALTRKI DATA SEQUENCE TLKTPLISSP MDTVTEADMA IAMALMGGIG FIHHNCTPEF QANEVRKVKN DATA SEQUENCE FEQGFITDPV VLSPXXXXXX XXXXXXXXXX XGIPITEXXX XXXXXVGIVT DATA SEQUENCE SRDIDXXXXX XXXXXXXXXX XPRIELVVAP AGVTLKEANE ILQRSKKGKL DATA SEQUENCE PIVNDCDELV XXXXRTDLKK NRDYPLASKD SQKQLLCGAA VGTREDDKYR DATA SEQUENCE LDLLTQAGVD VIVLDSSQGN SVYQIAMVHY IKQKYPHLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD GLRVGMGCGS ICITQEVMAC GRPQGTAVYK VAEYARRFGV DATA SEQUENCE PIIADGGIQT VGHVVKALAL GASTVMMGSL LAATTEAPGE XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX KGSIQKFVPY DATA SEQUENCE LIAGIQHGCQ DIGARSLSVL RSMMYSGELK FEKRTMSAQI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.725 174.700 0.041 0.000 1.109 10 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 10 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 11 G N -0.684 108.127 108.800 0.019 0.000 2.509 11 G HA2 0.625 4.589 3.960 0.007 0.000 0.328 11 G HA3 0.625 4.589 3.960 0.007 0.000 0.328 11 G C -1.625 173.325 174.900 0.083 0.000 1.194 11 G CA -0.439 44.701 45.100 0.067 0.000 0.967 11 G HN 0.507 nan 8.290 nan 0.000 0.488 12 Y N -0.400 119.899 120.300 -0.001 0.000 2.326 12 Y HA 0.310 4.865 4.550 0.007 0.000 0.333 12 Y C 1.332 177.229 175.900 -0.006 0.000 1.240 12 Y CA 0.075 58.174 58.100 -0.002 0.000 1.365 12 Y CB 1.545 40.008 38.460 0.004 0.000 1.289 12 Y HN 0.155 nan 8.280 nan 0.000 0.548 13 V N 2.634 122.425 119.914 -0.205 0.000 2.635 13 V HA 0.136 4.260 4.120 0.007 0.000 0.233 13 V C -1.359 174.777 176.094 0.070 0.000 1.097 13 V CA 0.232 62.483 62.300 -0.082 0.000 1.134 13 V CB -1.703 30.018 31.823 -0.171 0.000 0.841 13 V HN 0.611 nan 8.190 nan 0.000 0.496 14 P HA 0.194 nan 4.420 nan 0.000 0.338 14 P C -0.476 177.081 177.300 0.428 0.000 1.417 14 P CA -0.179 63.056 63.100 0.225 0.000 0.868 14 P CB 0.103 31.903 31.700 0.166 0.000 2.131 15 E N 0.468 120.863 120.200 0.325 0.000 2.046 15 E HA 0.118 4.472 4.350 0.007 0.000 0.279 15 E C -0.083 176.381 176.600 -0.227 0.000 0.989 15 E CA -0.154 56.292 56.400 0.076 0.000 0.798 15 E CB -0.413 29.308 29.700 0.036 0.000 1.086 15 E HN 0.149 nan 8.360 nan 0.000 0.399 16 D N 2.562 122.456 120.400 -0.844 0.000 1.976 16 D HA 0.243 4.887 4.640 0.007 0.000 0.285 16 D C 0.647 176.652 176.300 -0.492 0.000 1.092 16 D CA 0.712 53.894 54.000 -1.363 0.000 0.993 16 D CB 0.114 40.138 40.800 -1.293 0.000 1.167 16 D HN 0.512 nan 8.370 nan 0.000 0.454 17 G N -0.764 107.833 108.800 -0.339 0.000 3.310 17 G HA2 0.483 4.448 3.960 0.007 0.000 0.176 17 G HA3 0.483 4.448 3.960 0.007 0.000 0.176 17 G C -0.990 173.855 174.900 -0.092 0.000 1.307 17 G CA -0.150 44.862 45.100 -0.148 0.000 0.935 17 G HN 0.302 nan 8.290 nan 0.000 0.628 18 L N 0.700 121.911 121.223 -0.020 0.000 2.342 18 L HA 0.515 4.859 4.340 0.007 0.000 0.271 18 L C 0.928 177.854 176.870 0.092 0.000 1.008 18 L CA -0.622 54.217 54.840 -0.002 0.000 0.818 18 L CB 1.723 43.755 42.059 -0.046 0.000 1.296 18 L HN 0.729 nan 8.230 nan 0.000 0.427 19 T N -1.199 113.394 114.554 0.066 0.000 2.788 19 T HA 0.477 4.832 4.350 0.007 0.000 0.287 19 T C 1.242 175.983 174.700 0.068 0.000 1.007 19 T CA -0.025 62.159 62.100 0.139 0.000 1.005 19 T CB 0.919 69.842 68.868 0.092 0.000 1.012 19 T HN 0.624 nan 8.240 nan 0.000 0.530 20 A N 0.835 123.703 122.820 0.079 0.000 1.933 20 A HA -0.119 4.205 4.320 0.007 0.000 0.218 20 A C 2.433 179.922 177.584 -0.158 0.000 1.175 20 A CA 1.662 53.554 52.037 -0.242 0.000 0.628 20 A CB -1.079 17.797 19.000 -0.207 0.000 0.814 20 A HN 0.995 nan 8.150 nan 0.000 0.444 21 Q N -0.959 118.862 119.800 0.036 0.000 2.437 21 Q HA -0.129 4.215 4.340 0.007 0.000 0.210 21 Q C 1.760 177.771 176.000 0.018 0.000 0.972 21 Q CA 1.409 57.275 55.803 0.104 0.000 0.903 21 Q CB -0.234 28.612 28.738 0.181 0.000 0.967 21 Q HN 0.779 nan 8.270 nan 0.000 0.486 22 Q N 0.382 120.155 119.800 -0.045 0.000 2.107 22 Q HA 0.003 4.347 4.340 0.007 0.000 0.195 22 Q C 2.038 177.936 176.000 -0.170 0.000 0.964 22 Q CA 0.715 56.474 55.803 -0.073 0.000 0.833 22 Q CB 0.019 28.723 28.738 -0.058 0.000 0.910 22 Q HN 0.328 nan 8.270 nan 0.000 0.465 23 L N 0.056 121.096 121.223 -0.306 0.000 1.990 23 L HA -0.164 4.181 4.340 0.007 0.000 0.213 23 L C 1.284 177.748 176.870 -0.676 0.000 1.072 23 L CA 1.773 56.280 54.840 -0.555 0.000 0.755 23 L CB -0.243 41.282 42.059 -0.891 0.000 0.889 23 L HN 0.154 nan 8.230 nan 0.000 0.432 24 F N -0.688 118.996 119.950 -0.443 0.000 2.725 24 F HA 0.246 4.778 4.527 0.007 0.000 0.303 24 F C 1.559 177.264 175.800 -0.159 0.000 1.167 24 F CA 0.415 58.191 58.000 -0.373 0.000 1.403 24 F CB -0.429 38.165 39.000 -0.676 0.000 1.077 24 F HN 0.176 nan 8.300 nan 0.000 0.537 25 A N -1.749 121.046 122.820 -0.042 0.000 2.585 25 A HA 0.287 4.611 4.320 0.007 0.000 0.266 25 A C 1.528 179.093 177.584 -0.031 0.000 1.178 25 A CA -0.058 51.983 52.037 0.007 0.000 0.966 25 A CB -0.238 18.780 19.000 0.029 0.000 1.170 25 A HN 0.152 nan 8.150 nan 0.000 0.558 26 S N 0.139 115.791 115.700 -0.080 0.000 2.159 26 S HA 0.256 4.730 4.470 0.007 0.000 0.163 26 S C 1.561 176.137 174.600 -0.041 0.000 1.394 26 S CA 1.160 59.316 58.200 -0.074 0.000 2.434 26 S CB -0.100 63.034 63.200 -0.110 0.000 0.341 26 S HN 1.202 nan 8.310 nan 0.000 0.348 27 A N -0.528 122.268 122.820 -0.040 0.000 2.733 27 A HA 0.357 4.681 4.320 0.007 0.000 0.232 27 A C -0.443 177.131 177.584 -0.017 0.000 1.251 27 A CA -0.266 51.758 52.037 -0.021 0.000 1.015 27 A CB 0.524 19.514 19.000 -0.018 0.000 1.291 27 A HN 0.422 nan 8.150 nan 0.000 0.595 28 D N 0.458 120.840 120.400 -0.029 0.000 2.481 28 D HA 0.397 5.041 4.640 0.007 0.000 0.244 28 D C -1.585 174.708 176.300 -0.013 0.000 1.057 28 D CA -0.179 53.809 54.000 -0.020 0.000 0.848 28 D CB 1.845 42.628 40.800 -0.027 0.000 1.388 28 D HN 0.046 nan 8.370 nan 0.000 0.475 29 D N 0.855 121.260 120.400 0.008 0.000 2.304 29 D HA 0.296 4.940 4.640 0.007 0.000 0.250 29 D C -0.312 176.007 176.300 0.032 0.000 1.107 29 D CA -0.169 53.852 54.000 0.035 0.000 0.885 29 D CB 0.898 41.718 40.800 0.033 0.000 1.192 29 D HN 0.011 nan 8.370 nan 0.000 0.436 30 L N 1.470 122.740 121.223 0.077 0.000 2.344 30 L HA 0.473 4.817 4.340 0.007 0.000 0.272 30 L C 0.813 177.747 176.870 0.108 0.000 1.035 30 L CA -0.354 54.547 54.840 0.101 0.000 0.807 30 L CB 1.696 43.813 42.059 0.096 0.000 1.237 30 L HN 0.268 nan 8.230 nan 0.000 0.442 31 T N -0.062 114.542 114.554 0.084 0.000 2.952 31 T HA 0.290 4.644 4.350 0.007 0.000 0.286 31 T C 0.898 175.625 174.700 0.045 0.000 1.024 31 T CA -0.155 61.919 62.100 -0.044 0.000 1.029 31 T CB 0.582 69.421 68.868 -0.049 0.000 1.094 31 T HN 0.328 nan 8.240 nan 0.000 0.515 32 Y N 1.175 121.444 120.300 -0.051 0.000 2.256 32 Y HA -0.041 4.513 4.550 0.005 0.000 0.288 32 Y C 2.400 178.113 175.900 -0.313 0.000 1.155 32 Y CA 0.861 58.831 58.100 -0.217 0.000 1.203 32 Y CB -0.344 37.855 38.460 -0.435 0.000 0.980 32 Y HN 0.482 nan 8.280 nan 0.000 0.530 33 N N -0.143 118.555 118.700 -0.003 0.000 2.461 33 N HA -0.081 4.663 4.740 0.007 0.000 0.188 33 N C 0.596 176.088 175.510 -0.029 0.000 1.134 33 N CA 0.587 53.645 53.050 0.014 0.000 0.878 33 N CB -0.098 38.437 38.487 0.080 0.000 0.972 33 N HN 0.414 nan 8.380 nan 0.000 0.456 34 D N -0.050 120.347 120.400 -0.005 0.000 2.355 34 D HA 0.028 4.672 4.640 0.007 0.000 0.218 34 D C 0.336 176.733 176.300 0.161 0.000 1.004 34 D CA 0.369 54.420 54.000 0.085 0.000 0.880 34 D CB 0.314 41.195 40.800 0.136 0.000 0.911 34 D HN 0.301 nan 8.370 nan 0.000 0.528 35 F N -1.297 118.691 119.950 0.062 0.000 2.745 35 F HA 0.586 5.118 4.527 0.008 0.000 0.316 35 F C -1.747 174.128 175.800 0.125 0.000 1.155 35 F CA -1.364 56.675 58.000 0.066 0.000 0.937 35 F CB 1.040 40.054 39.000 0.024 0.000 1.361 35 F HN -0.390 nan 8.300 nan 0.000 0.472 36 L N 1.841 123.252 121.223 0.312 0.000 2.350 36 L HA 0.612 4.956 4.340 0.007 0.000 0.260 36 L C -0.952 176.131 176.870 0.354 0.000 1.015 36 L CA -1.052 53.907 54.840 0.198 0.000 0.821 36 L CB 2.519 44.639 42.059 0.102 0.000 1.370 36 L HN 0.591 nan 8.230 nan 0.000 0.416 37 I N 2.162 122.848 120.570 0.194 0.000 2.359 37 I HA 0.236 4.411 4.170 0.007 0.000 0.294 37 I C -0.663 175.424 176.117 -0.050 0.000 0.987 37 I CA -0.854 60.447 61.300 0.002 0.000 1.225 37 I CB 1.697 39.676 38.000 -0.035 0.000 1.366 37 I HN 0.203 nan 8.210 nan 0.000 0.466 38 L N 8.747 129.896 121.223 -0.123 0.000 2.367 38 L HA 0.346 4.690 4.340 0.007 0.000 0.275 38 L C -1.691 175.152 176.870 -0.045 0.000 1.129 38 L CA -1.762 53.045 54.840 -0.056 0.000 0.839 38 L CB -0.258 41.768 42.059 -0.056 0.000 1.133 38 L HN 0.386 nan 8.230 nan 0.000 0.453 39 P HA 0.264 nan 4.420 nan 0.000 0.272 39 P C -0.272 177.053 177.300 0.043 0.000 1.240 39 P CA -0.234 62.874 63.100 0.012 0.000 0.791 39 P CB 1.321 33.031 31.700 0.016 0.000 0.978 40 G N 0.141 108.972 108.800 0.051 0.000 3.356 40 G HA2 0.447 4.411 3.960 0.007 0.000 0.178 40 G HA3 0.447 4.411 3.960 0.007 0.000 0.178 40 G C -1.576 173.415 174.900 0.152 0.000 1.130 40 G CA -0.376 44.786 45.100 0.104 0.000 0.800 40 G HN 0.464 nan 8.290 nan 0.000 0.669 41 F N 1.028 120.981 119.950 0.004 0.000 2.436 41 F HA 0.715 5.246 4.527 0.007 0.000 0.340 41 F C -0.433 175.336 175.800 -0.051 0.000 1.113 41 F CA -1.664 56.326 58.000 -0.016 0.000 1.022 41 F CB 1.245 40.249 39.000 0.007 0.000 1.128 41 F HN 0.117 nan 8.300 nan 0.000 0.466 42 I N 6.291 126.354 120.570 -0.845 0.000 2.339 42 I HA 0.261 4.435 4.170 0.007 0.000 0.290 42 I C -0.709 174.734 176.117 -1.124 0.000 0.994 42 I CA -0.356 60.395 61.300 -0.914 0.000 1.191 42 I CB 1.387 39.002 38.000 -0.642 0.000 1.343 42 I HN 0.567 nan 8.210 nan 0.000 0.458 43 D N 6.302 126.222 120.400 -0.799 0.000 2.760 43 D HA 0.168 4.812 4.640 0.007 0.000 0.314 43 D C -0.555 175.714 176.300 -0.052 0.000 1.464 43 D CA -0.160 53.611 54.000 -0.382 0.000 0.797 43 D CB 0.036 40.748 40.800 -0.147 0.000 1.149 43 D HN 0.307 nan 8.370 nan 0.000 0.455 44 F N -0.904 118.945 119.950 -0.167 0.000 2.741 44 F HA 0.583 5.114 4.527 0.007 0.000 0.313 44 F C -0.899 174.835 175.800 -0.110 0.000 1.153 44 F CA -1.764 56.171 58.000 -0.110 0.000 0.931 44 F CB 0.720 39.667 39.000 -0.089 0.000 1.335 44 F HN -0.140 nan 8.300 nan 0.000 0.460 45 I N 0.574 121.218 120.570 0.124 0.000 2.577 45 I HA 0.721 4.896 4.170 0.007 0.000 0.300 45 I C 0.999 177.156 176.117 0.068 0.000 0.990 45 I CA -0.546 60.760 61.300 0.009 0.000 1.283 45 I CB 1.631 39.635 38.000 0.007 0.000 1.411 45 I HN 0.958 nan 8.210 nan 0.000 0.515 46 A N 3.866 126.621 122.820 -0.109 0.000 1.940 46 A HA -0.240 4.084 4.320 0.007 0.000 0.219 46 A C 1.857 179.373 177.584 -0.114 0.000 1.176 46 A CA 2.039 53.947 52.037 -0.216 0.000 0.631 46 A CB -0.947 17.586 19.000 -0.778 0.000 0.814 46 A HN 0.966 nan 8.150 nan 0.000 0.446 47 D N -0.500 119.852 120.400 -0.080 0.000 2.384 47 D HA -0.163 4.481 4.640 0.007 0.000 0.222 47 D C 1.227 177.515 176.300 -0.019 0.000 0.976 47 D CA 1.184 55.158 54.000 -0.042 0.000 0.915 47 D CB -0.370 40.417 40.800 -0.021 0.000 0.896 47 D HN 0.669 nan 8.370 nan 0.000 0.523 48 E N 0.065 120.270 120.200 0.009 0.000 2.447 48 E HA 0.067 4.422 4.350 0.007 0.000 0.195 48 E C 0.191 176.749 176.600 -0.071 0.000 1.028 48 E CA -0.179 56.213 56.400 -0.013 0.000 0.876 48 E CB 0.941 30.654 29.700 0.022 0.000 0.885 48 E HN 0.096 nan 8.360 nan 0.000 0.500 49 V N 2.581 122.466 119.914 -0.049 0.000 2.521 49 V HA -0.033 4.091 4.120 0.007 0.000 0.286 49 V C 0.128 176.181 176.094 -0.069 0.000 1.034 49 V CA 0.004 62.255 62.300 -0.082 0.000 1.045 49 V CB 0.873 32.682 31.823 -0.024 0.000 0.974 49 V HN 0.081 nan 8.190 nan 0.000 0.480 50 D N 4.615 124.967 120.400 -0.081 0.000 2.274 50 D HA 0.269 4.913 4.640 0.007 0.000 0.239 50 D C 0.353 176.630 176.300 -0.039 0.000 1.104 50 D CA -0.224 53.743 54.000 -0.055 0.000 0.840 50 D CB 1.407 42.172 40.800 -0.060 0.000 1.100 50 D HN 0.445 nan 8.370 nan 0.000 0.477 51 L N 3.054 124.261 121.223 -0.027 0.000 2.741 51 L HA 0.144 4.488 4.340 0.007 0.000 0.237 51 L C 0.659 177.525 176.870 -0.007 0.000 1.178 51 L CA -0.205 54.625 54.840 -0.017 0.000 0.973 51 L CB -0.033 42.015 42.059 -0.018 0.000 1.255 51 L HN 0.267 nan 8.230 nan 0.000 0.498 52 T N 0.790 115.339 114.554 -0.008 0.000 2.908 52 T HA 0.124 4.478 4.350 0.007 0.000 0.301 52 T C 0.379 175.083 174.700 0.006 0.000 1.019 52 T CA 0.518 62.618 62.100 -0.001 0.000 1.152 52 T CB 0.502 69.368 68.868 -0.005 0.000 0.966 52 T HN 0.201 nan 8.240 nan 0.000 0.540 53 S N 1.449 117.157 115.700 0.013 0.000 2.540 53 S HA 0.665 5.140 4.470 0.007 0.000 0.275 53 S C -0.313 174.303 174.600 0.026 0.000 1.123 53 S CA -0.993 57.220 58.200 0.022 0.000 0.907 53 S CB 1.872 65.088 63.200 0.026 0.000 1.081 53 S HN 0.917 nan 8.310 nan 0.000 0.476 54 A N 1.611 124.449 122.820 0.030 0.000 2.362 54 A HA 0.557 4.881 4.320 0.007 0.000 0.276 54 A C 0.723 178.334 177.584 0.045 0.000 1.153 54 A CA -0.411 51.646 52.037 0.033 0.000 0.813 54 A CB 0.037 19.055 19.000 0.030 0.000 1.081 54 A HN 0.857 nan 8.150 nan 0.000 0.507 55 L N 3.085 124.339 121.223 0.052 0.000 2.202 55 L HA 0.197 4.541 4.340 0.007 0.000 0.205 55 L C 1.163 178.079 176.870 0.076 0.000 1.083 55 L CA 2.321 57.207 54.840 0.076 0.000 0.790 55 L CB -0.074 42.044 42.059 0.097 0.000 0.942 55 L HN 0.915 nan 8.230 nan 0.000 0.452 56 T N -5.542 109.049 114.554 0.062 0.000 2.671 56 T HA 0.295 4.649 4.350 0.007 0.000 0.300 56 T C 0.876 175.601 174.700 0.041 0.000 1.238 56 T CA -0.605 61.529 62.100 0.056 0.000 1.020 56 T CB 0.936 69.844 68.868 0.066 0.000 1.503 56 T HN 0.009 nan 8.240 nan 0.000 0.497 57 R N 0.418 120.940 120.500 0.037 0.000 2.117 57 R HA -0.006 4.338 4.340 0.007 0.000 0.243 57 R C 1.670 177.982 176.300 0.020 0.000 1.143 57 R CA 1.645 57.762 56.100 0.028 0.000 0.968 57 R CB -0.183 30.135 30.300 0.029 0.000 0.863 57 R HN 0.556 nan 8.270 nan 0.000 0.444 58 K N -0.654 119.758 120.400 0.021 0.000 2.374 58 K HA 0.213 4.537 4.320 0.007 0.000 0.202 58 K C -0.214 176.392 176.600 0.010 0.000 1.040 58 K CA -0.018 56.275 56.287 0.010 0.000 1.085 58 K CB 1.108 33.610 32.500 0.004 0.000 0.873 58 K HN -0.002 nan 8.250 nan 0.000 0.539 59 I N 2.118 122.700 120.570 0.019 0.000 2.339 59 I HA 0.209 4.383 4.170 0.007 0.000 0.290 59 I C -0.153 175.976 176.117 0.020 0.000 0.994 59 I CA -0.150 61.160 61.300 0.017 0.000 1.191 59 I CB 1.421 39.435 38.000 0.024 0.000 1.343 59 I HN -0.140 nan 8.210 nan 0.000 0.458 60 T N 7.288 121.850 114.554 0.012 0.000 2.856 60 T HA 0.757 5.111 4.350 0.007 0.000 0.283 60 T C -0.007 174.699 174.700 0.011 0.000 1.008 60 T CA -0.509 61.599 62.100 0.014 0.000 0.997 60 T CB 2.075 70.948 68.868 0.008 0.000 0.992 60 T HN 0.273 nan 8.240 nan 0.000 0.454 61 L N 2.160 123.392 121.223 0.015 0.000 2.323 61 L HA 0.575 4.919 4.340 0.007 0.000 0.265 61 L C 1.036 177.913 176.870 0.011 0.000 1.012 61 L CA -1.264 53.584 54.840 0.013 0.000 0.820 61 L CB 1.345 43.416 42.059 0.019 0.000 1.334 61 L HN 0.374 nan 8.230 nan 0.000 0.427 62 K N 0.017 120.423 120.400 0.010 0.000 2.228 62 K HA 0.052 4.377 4.320 0.007 0.000 0.202 62 K C 0.759 177.362 176.600 0.006 0.000 1.051 62 K CA 0.673 56.965 56.287 0.008 0.000 0.960 62 K CB -0.119 32.388 32.500 0.012 0.000 0.743 62 K HN 0.845 nan 8.250 nan 0.000 0.458 63 T N -1.679 112.880 114.554 0.009 0.000 2.930 63 T HA 0.400 4.754 4.350 0.007 0.000 0.290 63 T C -2.599 172.109 174.700 0.014 0.000 1.052 63 T CA -1.891 60.213 62.100 0.006 0.000 1.017 63 T CB 2.943 71.812 68.868 0.002 0.000 1.137 63 T HN -0.195 nan 8.240 nan 0.000 0.511 64 P HA 0.336 nan 4.420 nan 0.000 0.259 64 P C -0.355 176.965 177.300 0.033 0.000 1.530 64 P CA -0.309 62.807 63.100 0.025 0.000 1.022 64 P CB -0.022 31.690 31.700 0.020 0.000 1.514 65 L N 1.675 122.917 121.223 0.031 0.000 2.276 65 L HA 0.519 4.864 4.340 0.007 0.000 0.286 65 L C 0.652 177.566 176.870 0.072 0.000 1.061 65 L CA -0.819 54.047 54.840 0.043 0.000 0.807 65 L CB 1.424 43.498 42.059 0.025 0.000 1.177 65 L HN -0.029 nan 8.230 nan 0.000 0.429 66 I N 1.472 122.100 120.570 0.096 0.000 2.533 66 I HA 0.482 4.657 4.170 0.007 0.000 0.290 66 I C -0.056 176.148 176.117 0.146 0.000 1.056 66 I CA -0.361 61.029 61.300 0.149 0.000 1.057 66 I CB 2.293 40.423 38.000 0.217 0.000 1.240 66 I HN 0.655 nan 8.210 nan 0.000 0.423 67 S N 4.543 120.344 115.700 0.168 0.000 2.565 67 S HA 0.351 4.825 4.470 0.007 0.000 0.274 67 S C 0.095 174.795 174.600 0.166 0.000 1.309 67 S CA -0.529 57.759 58.200 0.147 0.000 1.043 67 S CB 1.525 64.800 63.200 0.125 0.000 0.939 67 S HN 0.770 nan 8.310 nan 0.000 0.504 68 S N 2.205 117.972 115.700 0.112 0.000 2.580 68 S HA 0.356 4.830 4.470 0.007 0.000 0.274 68 S C -2.447 172.220 174.600 0.111 0.000 1.329 68 S CA -1.520 56.727 58.200 0.079 0.000 1.036 68 S CB -0.015 63.215 63.200 0.050 0.000 0.919 68 S HN 0.623 nan 8.310 nan 0.000 0.515 69 P HA 0.214 nan 4.420 nan 0.000 0.225 69 P C -0.894 176.494 177.300 0.146 0.000 1.768 69 P CA 0.304 63.487 63.100 0.138 0.000 0.943 69 P CB -0.353 31.378 31.700 0.053 0.000 1.936 70 M N 0.665 120.333 119.600 0.113 0.000 2.436 70 M HA 0.195 4.679 4.480 0.007 0.000 0.331 70 M C 1.035 177.274 176.300 -0.102 0.000 1.135 70 M CA -0.605 54.717 55.300 0.037 0.000 0.987 70 M CB 1.662 34.273 32.600 0.017 0.000 1.687 70 M HN -0.131 nan 8.290 nan 0.000 0.445 71 D N -0.896 119.301 120.400 -0.340 0.000 2.350 71 D HA -0.134 4.510 4.640 0.007 0.000 0.216 71 D C 1.163 177.283 176.300 -0.301 0.000 0.968 71 D CA 1.268 54.814 54.000 -0.757 0.000 0.894 71 D CB -0.438 39.969 40.800 -0.655 0.000 0.909 71 D HN 0.701 nan 8.370 nan 0.000 0.520 72 T N -3.489 110.981 114.554 -0.140 0.000 3.105 72 T HA 0.347 4.701 4.350 0.007 0.000 0.253 72 T C 1.212 175.900 174.700 -0.020 0.000 1.047 72 T CA -0.152 61.910 62.100 -0.062 0.000 0.944 72 T CB 0.346 69.190 68.868 -0.040 0.000 1.016 72 T HN 0.085 nan 8.240 nan 0.000 0.544 73 V N -0.143 119.768 119.914 -0.004 0.000 3.177 73 V HA 0.291 4.416 4.120 0.007 0.000 0.219 73 V C 0.478 176.617 176.094 0.076 0.000 1.344 73 V CA 0.156 62.480 62.300 0.039 0.000 1.324 73 V CB 0.613 32.467 31.823 0.051 0.000 1.165 73 V HN 0.415 nan 8.190 nan 0.000 0.510 74 T N 1.744 116.372 114.554 0.123 0.000 2.815 74 T HA 0.666 5.020 4.350 0.007 0.000 0.289 74 T C -0.578 174.262 174.700 0.233 0.000 1.000 74 T CA -0.180 62.013 62.100 0.155 0.000 0.958 74 T CB 2.228 71.190 68.868 0.156 0.000 0.944 74 T HN 0.329 nan 8.240 nan 0.000 0.442 75 E N 0.660 120.953 120.200 0.154 0.000 2.437 75 E HA 0.692 5.046 4.350 0.007 0.000 0.253 75 E C 1.328 177.944 176.600 0.027 0.000 0.905 75 E CA -0.867 55.613 56.400 0.133 0.000 0.871 75 E CB 1.137 30.953 29.700 0.194 0.000 1.649 75 E HN 0.444 nan 8.360 nan 0.000 0.422 76 A N 0.649 123.455 122.820 -0.023 0.000 1.896 76 A HA -0.331 3.993 4.320 0.007 0.000 0.220 76 A C 1.361 178.906 177.584 -0.065 0.000 1.206 76 A CA 2.888 54.889 52.037 -0.061 0.000 0.647 76 A CB -1.265 17.692 19.000 -0.071 0.000 0.828 76 A HN 0.676 nan 8.150 nan 0.000 0.455 77 D N -0.897 119.484 120.400 -0.033 0.000 2.137 77 D HA -0.263 4.381 4.640 0.007 0.000 0.189 77 D C 1.791 178.054 176.300 -0.062 0.000 0.998 77 D CA 1.957 55.932 54.000 -0.042 0.000 0.839 77 D CB -0.485 40.315 40.800 0.000 0.000 0.962 77 D HN 0.424 nan 8.370 nan 0.000 0.446 78 M N 0.957 120.545 119.600 -0.020 0.000 2.073 78 M HA -0.129 4.356 4.480 0.007 0.000 0.258 78 M C 1.989 178.262 176.300 -0.045 0.000 1.070 78 M CA 1.920 57.214 55.300 -0.010 0.000 1.103 78 M CB -0.753 31.867 32.600 0.033 0.000 1.321 78 M HN 0.065 nan 8.290 nan 0.000 0.405 79 A N -0.003 122.783 122.820 -0.056 0.000 1.892 79 A HA -0.186 4.138 4.320 0.007 0.000 0.218 79 A C 2.252 179.743 177.584 -0.155 0.000 1.188 79 A CA 2.265 54.246 52.037 -0.093 0.000 0.631 79 A CB -1.227 17.712 19.000 -0.102 0.000 0.822 79 A HN 0.641 nan 8.150 nan 0.000 0.447 80 I N -0.530 119.911 120.570 -0.215 0.000 2.142 80 I HA -0.277 3.897 4.170 0.007 0.000 0.240 80 I C 3.040 178.946 176.117 -0.352 0.000 1.078 80 I CA 1.084 62.162 61.300 -0.370 0.000 1.343 80 I CB -0.446 37.200 38.000 -0.590 0.000 1.046 80 I HN 0.373 nan 8.210 nan 0.000 0.405 81 A N 0.270 122.934 122.820 -0.260 0.000 1.865 81 A HA -0.296 4.028 4.320 0.007 0.000 0.217 81 A C 2.273 179.784 177.584 -0.122 0.000 1.191 81 A CA 2.036 53.964 52.037 -0.182 0.000 0.623 81 A CB -0.692 18.258 19.000 -0.085 0.000 0.826 81 A HN 0.344 nan 8.150 nan 0.000 0.444 82 M N 0.001 119.553 119.600 -0.080 0.000 2.106 82 M HA -0.122 4.362 4.480 0.007 0.000 0.259 82 M C 2.197 178.458 176.300 -0.064 0.000 1.068 82 M CA 1.632 56.909 55.300 -0.038 0.000 1.100 82 M CB -0.803 31.789 32.600 -0.014 0.000 1.351 82 M HN 0.438 nan 8.290 nan 0.000 0.404 83 A N -1.079 121.671 122.820 -0.116 0.000 1.968 83 A HA -0.037 4.287 4.320 0.007 0.000 0.217 83 A C 2.145 179.653 177.584 -0.126 0.000 1.169 83 A CA 1.122 53.090 52.037 -0.117 0.000 0.638 83 A CB -0.830 18.084 19.000 -0.144 0.000 0.812 83 A HN 0.516 nan 8.150 nan 0.000 0.446 84 L N -1.455 119.642 121.223 -0.210 0.000 2.217 84 L HA -0.007 4.337 4.340 0.007 0.000 0.211 84 L C 2.209 179.042 176.870 -0.062 0.000 1.107 84 L CA 0.628 55.295 54.840 -0.290 0.000 0.783 84 L CB -0.184 41.441 42.059 -0.724 0.000 0.919 84 L HN 0.315 nan 8.230 nan 0.000 0.442 85 M N -0.392 119.199 119.600 -0.014 0.000 2.453 85 M HA 0.207 4.691 4.480 0.007 0.000 0.239 85 M C 1.163 177.489 176.300 0.043 0.000 1.151 85 M CA 0.222 55.562 55.300 0.067 0.000 0.989 85 M CB -0.721 31.919 32.600 0.068 0.000 1.548 85 M HN 0.270 nan 8.290 nan 0.000 0.479 86 G N -0.961 107.852 108.800 0.021 0.000 2.179 86 G HA2 -0.164 3.800 3.960 0.007 0.000 0.220 86 G HA3 -0.164 3.800 3.960 0.007 0.000 0.220 86 G C 0.466 175.372 174.900 0.009 0.000 0.990 86 G CA 0.005 45.115 45.100 0.017 0.000 0.646 86 G HN 0.729 nan 8.290 nan 0.000 0.517 87 G N -0.862 107.940 108.800 0.003 0.000 3.039 87 G HA2 0.833 4.798 3.960 0.007 0.000 0.159 87 G HA3 0.833 4.798 3.960 0.007 0.000 0.159 87 G C -0.548 174.349 174.900 -0.005 0.000 1.284 87 G CA -0.209 44.898 45.100 0.013 0.000 0.996 87 G HN 1.172 nan 8.290 nan 0.000 0.592 88 I N -1.588 118.988 120.570 0.009 0.000 2.882 88 I HA 0.594 4.768 4.170 0.007 0.000 0.298 88 I C -0.702 175.416 176.117 0.001 0.000 1.462 88 I CA -0.772 60.504 61.300 -0.041 0.000 1.000 88 I CB 2.107 40.062 38.000 -0.076 0.000 1.340 88 I HN 0.823 nan 8.210 nan 0.000 0.462 89 G N 4.081 112.832 108.800 -0.082 0.000 2.481 89 G HA2 0.701 4.665 3.960 0.007 0.000 0.315 89 G HA3 0.701 4.665 3.960 0.007 0.000 0.315 89 G C -1.948 172.880 174.900 -0.119 0.000 1.231 89 G CA -0.367 44.739 45.100 0.010 0.000 0.968 89 G HN 0.301 nan 8.290 nan 0.000 0.482 90 F N 1.477 121.428 119.950 0.002 0.000 2.426 90 F HA 0.389 4.921 4.527 0.008 0.000 0.348 90 F C 0.337 176.142 175.800 0.008 0.000 1.124 90 F CA -1.080 56.915 58.000 -0.008 0.000 1.008 90 F CB 1.749 40.741 39.000 -0.013 0.000 1.139 90 F HN 0.083 nan 8.300 nan 0.000 0.452 91 I N 4.805 125.425 120.570 0.082 0.000 2.587 91 I HA -0.022 4.153 4.170 0.007 0.000 0.284 91 I C 1.012 177.165 176.117 0.060 0.000 1.134 91 I CA -0.176 61.155 61.300 0.052 0.000 1.410 91 I CB -0.455 37.516 38.000 -0.048 0.000 1.392 91 I HN 0.614 nan 8.210 nan 0.000 0.545 92 H N 6.913 126.054 119.070 0.117 0.000 2.822 92 H HA 0.044 4.604 4.556 0.008 0.000 0.373 92 H C 0.042 175.499 175.328 0.214 0.000 1.223 92 H CA 0.079 56.205 56.048 0.129 0.000 1.436 92 H CB 0.194 30.044 29.762 0.146 0.000 1.439 92 H HN 0.782 nan 8.280 nan 0.000 0.618 93 H N 0.289 119.407 119.070 0.079 0.000 2.486 93 H HA 0.210 4.770 4.556 0.007 0.000 0.284 93 H C -0.191 175.205 175.328 0.115 0.000 1.103 93 H CA -0.535 55.529 56.048 0.027 0.000 1.089 93 H CB -0.303 29.486 29.762 0.045 0.000 1.603 93 H HN 0.643 nan 8.280 nan 0.000 0.557 94 N N 2.008 120.991 118.700 0.472 0.000 3.303 94 N HA 0.198 4.943 4.740 0.007 0.000 0.304 94 N C -0.843 174.764 175.510 0.161 0.000 1.302 94 N CA 0.013 53.216 53.050 0.256 0.000 1.213 94 N CB 0.073 38.713 38.487 0.255 0.000 1.481 94 N HN 0.560 nan 8.380 nan 0.000 0.546 95 C N -1.588 117.739 119.300 0.046 0.000 3.233 95 C HA 0.429 4.893 4.460 0.007 0.000 0.358 95 C C 0.366 175.362 174.990 0.011 0.000 1.461 95 C CA -1.066 57.920 59.018 -0.054 0.000 1.180 95 C CB 0.693 28.362 27.740 -0.118 0.000 1.604 95 C HN 0.395 nan 8.230 nan 0.000 0.437 96 T N -1.755 112.817 114.554 0.031 0.000 2.868 96 T HA 0.492 4.846 4.350 0.007 0.000 0.292 96 T C -1.790 172.988 174.700 0.129 0.000 1.028 96 T CA -0.535 61.617 62.100 0.086 0.000 1.059 96 T CB 0.660 69.587 68.868 0.098 0.000 0.991 96 T HN 0.592 nan 8.240 nan 0.000 0.531 97 P HA -0.088 nan 4.420 nan 0.000 0.216 97 P C 1.238 178.554 177.300 0.027 0.000 1.150 97 P CA 1.063 64.189 63.100 0.043 0.000 0.843 97 P CB 0.069 31.778 31.700 0.015 0.000 0.787 98 E N -1.475 118.776 120.200 0.085 0.000 2.072 98 E HA -0.160 4.195 4.350 0.007 0.000 0.191 98 E C 1.759 178.410 176.600 0.085 0.000 0.985 98 E CA 0.944 57.387 56.400 0.072 0.000 0.801 98 E CB -1.287 28.477 29.700 0.108 0.000 0.750 98 E HN 0.245 nan 8.360 nan 0.000 0.452 99 F N 1.533 121.479 119.950 -0.007 0.000 2.075 99 F HA -0.262 4.269 4.527 0.007 0.000 0.297 99 F C 2.500 178.275 175.800 -0.041 0.000 1.113 99 F CA 2.094 60.086 58.000 -0.013 0.000 1.218 99 F CB -0.237 38.761 39.000 -0.002 0.000 0.984 99 F HN 0.008 nan 8.300 nan 0.000 0.472 100 Q N 0.277 120.163 119.800 0.144 0.000 2.096 100 Q HA -0.210 4.134 4.340 0.007 0.000 0.204 100 Q C 2.238 178.170 176.000 -0.113 0.000 0.982 100 Q CA 1.727 57.521 55.803 -0.015 0.000 0.850 100 Q CB -0.431 28.326 28.738 0.031 0.000 0.901 100 Q HN 0.516 nan 8.270 nan 0.000 0.422 101 A N 0.785 123.553 122.820 -0.087 0.000 1.933 101 A HA -0.233 4.091 4.320 0.007 0.000 0.218 101 A C 1.819 179.328 177.584 -0.126 0.000 1.175 101 A CA 1.725 53.699 52.037 -0.105 0.000 0.628 101 A CB -0.857 18.084 19.000 -0.097 0.000 0.814 101 A HN 0.583 nan 8.150 nan 0.000 0.444 102 N N -0.285 118.322 118.700 -0.155 0.000 2.244 102 N HA -0.138 4.606 4.740 0.007 0.000 0.183 102 N C 1.582 176.960 175.510 -0.221 0.000 1.016 102 N CA 1.491 54.435 53.050 -0.177 0.000 0.866 102 N CB -0.123 38.244 38.487 -0.199 0.000 0.980 102 N HN 0.396 nan 8.380 nan 0.000 0.430 103 E N -0.053 119.965 120.200 -0.303 0.000 2.072 103 E HA -0.076 4.278 4.350 0.007 0.000 0.191 103 E C 2.105 178.608 176.600 -0.162 0.000 0.985 103 E CA 0.623 56.863 56.400 -0.266 0.000 0.801 103 E CB -0.480 29.040 29.700 -0.300 0.000 0.750 103 E HN 0.229 nan 8.360 nan 0.000 0.452 104 V N 1.520 121.347 119.914 -0.146 0.000 2.287 104 V HA -0.268 3.856 4.120 0.007 0.000 0.248 104 V C 2.630 178.667 176.094 -0.096 0.000 1.053 104 V CA 2.023 64.252 62.300 -0.117 0.000 1.027 104 V CB -0.561 31.194 31.823 -0.113 0.000 0.646 104 V HN 0.201 nan 8.190 nan 0.000 0.447 105 R N 0.277 120.721 120.500 -0.093 0.000 2.113 105 R HA -0.253 4.092 4.340 0.007 0.000 0.244 105 R C 2.421 178.691 176.300 -0.050 0.000 1.142 105 R CA 2.161 58.219 56.100 -0.069 0.000 0.953 105 R CB -0.247 30.011 30.300 -0.070 0.000 0.860 105 R HN 0.508 nan 8.270 nan 0.000 0.438 106 K N -0.450 119.916 120.400 -0.056 0.000 2.103 106 K HA -0.120 4.204 4.320 0.007 0.000 0.207 106 K C 2.010 178.620 176.600 0.018 0.000 1.048 106 K CA 1.622 57.900 56.287 -0.015 0.000 0.930 106 K CB -0.047 32.435 32.500 -0.031 0.000 0.716 106 K HN 0.075 nan 8.250 nan 0.000 0.444 107 V N 1.872 121.767 119.914 -0.033 0.000 2.358 107 V HA -0.204 3.920 4.120 0.007 0.000 0.246 107 V C 2.007 178.095 176.094 -0.009 0.000 1.047 107 V CA 1.557 63.830 62.300 -0.045 0.000 1.035 107 V CB -0.309 31.455 31.823 -0.098 0.000 0.658 107 V HN 0.225 nan 8.190 nan 0.000 0.452 108 K N 0.361 120.745 120.400 -0.027 0.000 2.288 108 K HA -0.031 4.294 4.320 0.007 0.000 0.201 108 K C 1.501 178.096 176.600 -0.008 0.000 1.048 108 K CA 0.974 57.247 56.287 -0.025 0.000 0.956 108 K CB -0.558 31.916 32.500 -0.044 0.000 0.746 108 K HN 0.579 nan 8.250 nan 0.000 0.461 109 N N -0.244 118.458 118.700 0.004 0.000 2.280 109 N HA 0.019 4.764 4.740 0.007 0.000 0.192 109 N C -0.102 175.400 175.510 -0.013 0.000 1.109 109 N CA -0.381 52.655 53.050 -0.023 0.000 0.855 109 N CB 0.167 38.633 38.487 -0.034 0.000 0.974 109 N HN -0.020 nan 8.380 nan 0.000 0.482 110 F N 2.390 122.290 119.950 -0.084 0.000 2.553 110 F HA 0.086 4.618 4.527 0.008 0.000 0.356 110 F C 0.224 175.974 175.800 -0.084 0.000 1.142 110 F CA 0.322 58.281 58.000 -0.068 0.000 1.322 110 F CB 0.629 39.590 39.000 -0.065 0.000 1.126 110 F HN -0.095 nan 8.300 nan 0.000 0.599 111 E N 3.984 123.697 120.200 -0.811 0.000 2.506 111 E HA 0.124 4.479 4.350 0.007 0.000 0.308 111 E C -1.519 174.755 176.600 -0.544 0.000 0.931 111 E CA -0.674 55.444 56.400 -0.469 0.000 0.800 111 E CB 0.892 30.327 29.700 -0.441 0.000 1.292 111 E HN 0.600 nan 8.360 nan 0.000 0.401 112 Q N 2.339 121.978 119.800 -0.269 0.000 2.349 112 Q HA 0.421 4.765 4.340 0.007 0.000 0.287 112 Q C 0.894 176.948 176.000 0.091 0.000 1.044 112 Q CA 0.492 56.249 55.803 -0.076 0.000 0.918 112 Q CB 0.645 29.501 28.738 0.195 0.000 1.242 112 Q HN 0.889 nan 8.270 nan 0.000 0.405 113 G N 1.336 110.142 108.800 0.010 0.000 2.213 113 G HA2 -0.242 3.722 3.960 0.007 0.000 0.236 113 G HA3 -0.242 3.722 3.960 0.007 0.000 0.236 113 G C -0.428 174.284 174.900 -0.313 0.000 0.991 113 G CA -0.133 44.897 45.100 -0.116 0.000 0.629 113 G HN 0.530 nan 8.290 nan 0.000 0.517 114 F N 0.889 120.729 119.950 -0.182 0.000 2.508 114 F HA 0.693 5.224 4.527 0.007 0.000 0.325 114 F C 0.847 176.552 175.800 -0.159 0.000 1.090 114 F CA -1.397 56.506 58.000 -0.161 0.000 0.945 114 F CB 1.305 40.197 39.000 -0.181 0.000 1.156 114 F HN -0.044 nan 8.300 nan 0.000 0.463 115 I N 2.517 123.126 120.570 0.065 0.000 2.471 115 I HA 0.027 4.201 4.170 0.007 0.000 0.286 115 I C 1.375 177.520 176.117 0.048 0.000 1.079 115 I CA -0.011 61.313 61.300 0.039 0.000 1.398 115 I CB 1.157 39.173 38.000 0.028 0.000 1.403 115 I HN 0.850 nan 8.210 nan 0.000 0.530 116 T N 1.718 116.304 114.554 0.054 0.000 2.607 116 T HA -0.155 4.199 4.350 0.007 0.000 0.267 116 T C 0.466 175.192 174.700 0.044 0.000 1.049 116 T CA 1.049 63.190 62.100 0.068 0.000 1.162 116 T CB -0.080 68.862 68.868 0.124 0.000 0.863 116 T HN 0.549 nan 8.240 nan 0.000 0.424 117 D N 2.501 122.925 120.400 0.040 0.000 2.386 117 D HA 0.395 5.039 4.640 0.007 0.000 0.247 117 D C -2.936 173.380 176.300 0.026 0.000 1.336 117 D CA -1.099 52.917 54.000 0.027 0.000 0.976 117 D CB 1.943 42.755 40.800 0.020 0.000 1.257 117 D HN 0.289 nan 8.370 nan 0.000 0.570 118 P HA 0.217 nan 4.420 nan 0.000 0.293 118 P C -0.142 177.168 177.300 0.018 0.000 1.300 118 P CA -0.591 62.521 63.100 0.021 0.000 0.792 118 P CB 1.234 32.946 31.700 0.021 0.000 0.925 119 V N 4.302 124.226 119.914 0.017 0.000 2.450 119 V HA 0.051 4.175 4.120 0.007 0.000 0.281 119 V C 0.520 176.622 176.094 0.014 0.000 1.019 119 V CA 0.045 62.355 62.300 0.016 0.000 1.062 119 V CB 0.530 32.363 31.823 0.016 0.000 0.979 119 V HN 0.281 nan 8.190 nan 0.000 0.477 120 V N 6.820 126.742 119.914 0.013 0.000 2.459 120 V HA 0.561 4.685 4.120 0.007 0.000 0.295 120 V C 0.160 176.261 176.094 0.011 0.000 1.029 120 V CA -0.652 61.654 62.300 0.012 0.000 0.874 120 V CB 1.260 33.090 31.823 0.012 0.000 0.985 120 V HN 0.817 nan 8.190 nan 0.000 0.438 121 L N 4.714 125.943 121.223 0.009 0.000 1.641 121 L HA -0.231 4.114 4.340 0.007 0.000 0.351 121 L C 0.918 177.794 176.870 0.010 0.000 1.082 121 L CA 2.011 56.856 54.840 0.009 0.000 1.226 121 L CB -0.554 41.510 42.059 0.009 0.000 0.561 121 L HN 1.110 nan 8.230 nan 0.000 0.249 122 S N -2.620 113.085 115.700 0.009 0.000 1.707 122 S HA 0.214 4.688 4.470 0.007 0.000 0.180 122 S C -1.477 173.128 174.600 0.009 0.000 0.716 122 S CA 0.325 58.531 58.200 0.010 0.000 1.700 122 S CB -1.321 61.885 63.200 0.010 0.000 1.074 122 S HN 0.966 nan 8.310 nan 0.000 0.418 142 I N -0.080 120.493 120.570 0.006 0.000 3.292 142 I HA 0.717 4.891 4.170 0.007 0.000 0.279 142 I C -1.181 174.939 176.117 0.005 0.000 1.268 142 I CA -0.089 61.216 61.300 0.007 0.000 1.342 142 I CB -0.492 37.513 38.000 0.009 0.000 1.366 142 I HN 1.017 nan 8.210 nan 0.000 0.615 143 P HA 0.945 nan 4.420 nan 0.000 0.293 143 P C -0.700 176.604 177.300 0.006 0.000 1.305 143 P CA 0.718 63.821 63.100 0.006 0.000 0.874 143 P CB 1.715 33.419 31.700 0.006 0.000 1.288 144 I N -1.542 119.031 120.570 0.006 0.000 2.478 144 I HA 0.923 5.097 4.170 0.007 0.000 0.287 144 I C 0.441 176.561 176.117 0.006 0.000 1.042 144 I CA -0.095 61.209 61.300 0.006 0.000 1.067 144 I CB 0.297 38.299 38.000 0.005 0.000 1.233 144 I HN 1.218 nan 8.210 nan 0.000 0.431 145 T N 2.281 116.839 114.554 0.006 0.000 3.417 145 T HA 0.572 4.926 4.350 0.007 0.000 0.416 145 T C 0.051 174.755 174.700 0.007 0.000 0.768 145 T CA 1.327 63.431 62.100 0.007 0.000 2.202 145 T CB -1.929 66.942 68.868 0.006 0.000 1.736 145 T HN 2.751 nan 8.240 nan 0.000 0.769 156 G N 2.566 111.368 108.800 0.003 0.000 2.321 156 G HA2 0.684 4.649 3.960 0.007 0.000 0.296 156 G HA3 0.684 4.649 3.960 0.007 0.000 0.296 156 G C -2.207 172.694 174.900 0.002 0.000 1.287 156 G CA 0.077 45.178 45.100 0.002 0.000 0.846 156 G HN 1.205 nan 8.290 nan 0.000 0.508 157 I N -0.710 119.861 120.570 0.002 0.000 2.841 157 I HA 0.663 4.837 4.170 0.007 0.000 0.298 157 I C -1.387 174.731 176.117 0.002 0.000 1.304 157 I CA -1.030 60.271 61.300 0.002 0.000 1.019 157 I CB 2.182 40.182 38.000 -0.000 0.000 1.282 157 I HN 0.466 nan 8.210 nan 0.000 0.432 158 V N 5.334 125.249 119.914 0.003 0.000 2.495 158 V HA 0.660 4.785 4.120 0.007 0.000 0.298 158 V C -0.180 175.916 176.094 0.003 0.000 1.031 158 V CA -0.292 62.010 62.300 0.003 0.000 0.871 158 V CB 1.776 33.602 31.823 0.004 0.000 0.988 158 V HN 0.819 nan 8.190 nan 0.000 0.432 159 T N 1.788 116.343 114.554 0.002 0.000 2.864 159 T HA 0.268 4.622 4.350 0.007 0.000 0.299 159 T C 1.141 175.843 174.700 0.003 0.000 1.166 159 T CA 0.372 62.473 62.100 0.002 0.000 1.007 159 T CB 2.047 70.915 68.868 0.001 0.000 1.219 159 T HN 0.656 nan 8.240 nan 0.000 0.506 160 S N 0.829 116.530 115.700 0.003 0.000 2.423 160 S HA -0.169 4.305 4.470 0.007 0.000 0.238 160 S C 1.926 176.528 174.600 0.003 0.000 1.028 160 S CA 2.283 60.485 58.200 0.003 0.000 1.000 160 S CB -0.436 62.766 63.200 0.003 0.000 0.797 160 S HN 0.640 nan 8.310 nan 0.000 0.487 161 R N 0.515 121.017 120.500 0.002 0.000 2.060 161 R HA -0.061 4.283 4.340 0.007 0.000 0.225 161 R C 1.458 177.759 176.300 0.002 0.000 1.155 161 R CA 1.968 58.069 56.100 0.001 0.000 0.930 161 R CB -0.790 29.511 30.300 0.001 0.000 0.829 161 R HN 0.289 nan 8.270 nan 0.000 0.433 162 D N 0.304 120.705 120.400 0.002 0.000 2.357 162 D HA -0.161 4.484 4.640 0.007 0.000 0.216 162 D C 1.479 177.781 176.300 0.003 0.000 0.973 162 D CA 1.033 55.034 54.000 0.002 0.000 0.912 162 D CB 0.055 40.856 40.800 0.002 0.000 0.900 162 D HN 0.355 nan 8.370 nan 0.000 0.501 163 I N -1.136 119.435 120.570 0.003 0.000 3.939 163 I HA 0.047 4.221 4.170 0.007 0.000 0.313 163 I C 0.253 176.372 176.117 0.003 0.000 1.274 163 I CA 0.072 61.374 61.300 0.003 0.000 1.301 163 I CB 0.664 38.667 38.000 0.004 0.000 1.105 163 I HN -0.183 nan 8.210 nan 0.000 0.427 182 R N 1.288 121.790 120.500 0.003 0.000 2.719 182 R HA 0.825 5.170 4.340 0.007 0.000 0.233 182 R C 0.592 176.893 176.300 0.002 0.000 1.257 182 R CA -0.911 55.191 56.100 0.002 0.000 1.109 182 R CB 0.955 31.256 30.300 0.003 0.000 1.447 182 R HN 0.175 nan 8.270 nan 0.000 0.537 183 I N -3.252 117.318 120.570 0.001 0.000 3.654 183 I HA 0.482 4.656 4.170 0.007 0.000 0.278 183 I C -0.452 175.666 176.117 0.001 0.000 1.193 183 I CA -1.076 60.225 61.300 0.001 0.000 1.087 183 I CB 1.619 39.619 38.000 -0.000 0.000 1.372 183 I HN 0.537 nan 8.210 nan 0.000 0.507 184 E N 2.201 122.401 120.200 -0.000 0.000 2.675 184 E HA 0.418 4.772 4.350 0.007 0.000 0.236 184 E C -1.726 174.874 176.600 -0.001 0.000 1.059 184 E CA -0.378 56.022 56.400 -0.000 0.000 0.775 184 E CB 1.403 31.103 29.700 0.000 0.000 1.356 184 E HN 0.584 nan 8.360 nan 0.000 0.403 185 L N 2.733 123.955 121.223 -0.002 0.000 2.439 185 L HA 0.368 4.713 4.340 0.007 0.000 0.259 185 L C 0.828 177.695 176.870 -0.004 0.000 1.129 185 L CA -0.713 54.124 54.840 -0.004 0.000 0.803 185 L CB 1.379 43.435 42.059 -0.005 0.000 1.161 185 L HN 0.295 nan 8.230 nan 0.000 0.462 186 V N 1.239 121.149 119.914 -0.006 0.000 3.432 186 V HA 0.400 4.524 4.120 0.007 0.000 0.304 186 V C -0.015 176.075 176.094 -0.008 0.000 1.107 186 V CA 0.080 62.375 62.300 -0.007 0.000 1.153 186 V CB 1.016 32.834 31.823 -0.009 0.000 1.072 186 V HN 0.675 nan 8.190 nan 0.000 0.485 187 V N -1.576 118.333 119.914 -0.008 0.000 3.130 187 V HA 1.056 5.181 4.120 0.007 0.000 0.308 187 V C -0.279 175.809 176.094 -0.009 0.000 1.413 187 V CA -0.553 61.742 62.300 -0.008 0.000 1.053 187 V CB 0.989 32.810 31.823 -0.003 0.000 1.075 187 V HN 2.145 nan 8.190 nan 0.000 0.465 188 A N 0.193 123.009 122.820 -0.007 0.000 2.498 188 A HA 1.034 5.359 4.320 0.007 0.000 0.298 188 A C -3.243 174.344 177.584 0.004 0.000 1.075 188 A CA -1.916 50.117 52.037 -0.006 0.000 0.714 188 A CB 1.844 20.835 19.000 -0.015 0.000 1.299 188 A HN 0.733 nan 8.150 nan 0.000 0.407 189 P HA 0.428 nan 4.420 nan 0.000 0.279 189 P C 0.055 177.368 177.300 0.022 0.000 1.239 189 P CA 0.051 63.159 63.100 0.012 0.000 0.789 189 P CB 1.079 32.785 31.700 0.009 0.000 0.933 190 A N 2.850 125.687 122.820 0.027 0.000 2.536 190 A HA 0.388 4.712 4.320 0.007 0.000 0.234 190 A C 1.586 179.193 177.584 0.039 0.000 1.076 190 A CA 0.953 53.014 52.037 0.040 0.000 0.769 190 A CB -1.389 17.629 19.000 0.031 0.000 1.020 190 A HN 0.875 nan 8.150 nan 0.000 0.508 191 G N -0.745 108.088 108.800 0.053 0.000 2.199 191 G HA2 -0.117 3.847 3.960 0.007 0.000 0.254 191 G HA3 -0.117 3.847 3.960 0.007 0.000 0.254 191 G C 0.637 175.568 174.900 0.052 0.000 0.982 191 G CA 0.440 45.568 45.100 0.046 0.000 0.632 191 G HN 2.190 nan 8.290 nan 0.000 0.529 192 V N 2.661 122.607 119.914 0.053 0.000 2.452 192 V HA 0.456 4.580 4.120 0.007 0.000 0.286 192 V C 1.288 177.409 176.094 0.045 0.000 0.995 192 V CA 1.431 63.751 62.300 0.033 0.000 1.116 192 V CB 0.305 32.135 31.823 0.012 0.000 0.954 192 V HN 0.783 nan 8.190 nan 0.000 0.473 193 T N 6.771 121.345 114.554 0.033 0.000 2.701 193 T HA 0.124 4.478 4.350 0.007 0.000 0.303 193 T C 1.092 175.794 174.700 0.004 0.000 1.030 193 T CA -0.512 61.611 62.100 0.038 0.000 1.010 193 T CB 0.502 69.387 68.868 0.028 0.000 1.007 193 T HN 0.586 nan 8.240 nan 0.000 0.532 194 L N 1.719 122.945 121.223 0.006 0.000 2.465 194 L HA 0.087 4.432 4.340 0.007 0.000 0.224 194 L C 2.325 179.176 176.870 -0.033 0.000 1.145 194 L CA 1.485 56.303 54.840 -0.036 0.000 0.834 194 L CB -1.283 40.769 42.059 -0.012 0.000 0.944 194 L HN 0.763 nan 8.230 nan 0.000 0.451 195 K N 0.622 121.013 120.400 -0.015 0.000 2.098 195 K HA -0.153 4.171 4.320 0.007 0.000 0.203 195 K C 1.895 178.483 176.600 -0.020 0.000 1.051 195 K CA 0.834 57.112 56.287 -0.014 0.000 0.957 195 K CB 0.248 32.745 32.500 -0.004 0.000 0.738 195 K HN 0.218 nan 8.250 nan 0.000 0.447 196 E N -0.050 120.139 120.200 -0.019 0.000 2.358 196 E HA -0.078 4.276 4.350 0.007 0.000 0.195 196 E C 1.520 178.099 176.600 -0.036 0.000 1.010 196 E CA 0.559 56.946 56.400 -0.021 0.000 0.856 196 E CB 0.087 29.780 29.700 -0.013 0.000 0.795 196 E HN 0.402 nan 8.360 nan 0.000 0.504 197 A N 1.540 124.327 122.820 -0.055 0.000 1.845 197 A HA -0.219 4.106 4.320 0.007 0.000 0.215 197 A C 1.836 179.380 177.584 -0.066 0.000 1.195 197 A CA 1.854 53.840 52.037 -0.084 0.000 0.616 197 A CB -0.662 18.256 19.000 -0.136 0.000 0.832 197 A HN 0.282 nan 8.150 nan 0.000 0.443 198 N N -0.532 118.135 118.700 -0.055 0.000 2.331 198 N HA -0.036 4.708 4.740 0.007 0.000 0.180 198 N C 1.520 177.011 175.510 -0.031 0.000 1.019 198 N CA 1.151 54.175 53.050 -0.042 0.000 0.881 198 N CB -0.222 38.244 38.487 -0.035 0.000 0.972 198 N HN 0.584 nan 8.380 nan 0.000 0.435 199 E N 0.547 120.730 120.200 -0.028 0.000 2.160 199 E HA -0.037 4.317 4.350 0.007 0.000 0.195 199 E C 1.397 177.985 176.600 -0.020 0.000 0.991 199 E CA 1.003 57.391 56.400 -0.020 0.000 0.810 199 E CB -0.014 29.676 29.700 -0.017 0.000 0.742 199 E HN 0.411 nan 8.360 nan 0.000 0.466 200 I N -0.894 119.661 120.570 -0.025 0.000 2.810 200 I HA -0.081 4.093 4.170 0.007 0.000 0.262 200 I C 1.967 178.069 176.117 -0.025 0.000 1.131 200 I CA 0.125 61.411 61.300 -0.023 0.000 1.453 200 I CB -0.054 37.930 38.000 -0.025 0.000 1.161 200 I HN 0.080 nan 8.210 nan 0.000 0.444 201 L N 0.581 121.785 121.223 -0.033 0.000 1.976 201 L HA -0.259 4.085 4.340 0.007 0.000 0.209 201 L C 2.680 179.535 176.870 -0.024 0.000 1.071 201 L CA 1.759 56.580 54.840 -0.032 0.000 0.746 201 L CB -0.654 41.380 42.059 -0.043 0.000 0.890 201 L HN 0.314 nan 8.230 nan 0.000 0.432 202 Q N 0.024 119.810 119.800 -0.023 0.000 2.291 202 Q HA -0.236 4.108 4.340 0.007 0.000 0.206 202 Q C 2.300 178.292 176.000 -0.014 0.000 0.976 202 Q CA 1.287 57.079 55.803 -0.018 0.000 0.875 202 Q CB 0.042 28.770 28.738 -0.016 0.000 0.927 202 Q HN 0.286 nan 8.270 nan 0.000 0.450 203 R N -0.771 119.720 120.500 -0.015 0.000 2.127 203 R HA 0.022 4.366 4.340 0.007 0.000 0.217 203 R C 1.270 177.564 176.300 -0.011 0.000 1.074 203 R CA 1.353 57.446 56.100 -0.012 0.000 0.991 203 R CB 0.208 30.501 30.300 -0.012 0.000 0.895 203 R HN 0.154 nan 8.270 nan 0.000 0.450 204 S N 0.493 116.185 115.700 -0.013 0.000 2.535 204 S HA 0.132 4.606 4.470 0.007 0.000 0.214 204 S C -0.247 174.346 174.600 -0.012 0.000 0.980 204 S CA -0.132 58.061 58.200 -0.012 0.000 0.907 204 S CB 0.377 63.569 63.200 -0.014 0.000 0.790 204 S HN 0.272 nan 8.310 nan 0.000 0.510 205 K N 1.202 121.594 120.400 -0.012 0.000 3.393 205 K HA -0.179 4.145 4.320 0.007 0.000 0.272 205 K C -0.653 175.940 176.600 -0.012 0.000 1.004 205 K CA 0.669 56.950 56.287 -0.011 0.000 0.764 205 K CB -1.337 31.158 32.500 -0.008 0.000 1.373 205 K HN 0.384 nan 8.250 nan 0.000 0.458 206 K N -1.463 118.928 120.400 -0.016 0.000 2.372 206 K HA 0.516 4.841 4.320 0.007 0.000 0.251 206 K C 1.151 177.739 176.600 -0.021 0.000 1.055 206 K CA -0.525 55.752 56.287 -0.017 0.000 0.879 206 K CB 1.709 34.198 32.500 -0.018 0.000 1.384 206 K HN 0.115 nan 8.250 nan 0.000 0.465 207 G N 0.323 109.110 108.800 -0.021 0.000 2.798 207 G HA2 0.088 4.053 3.960 0.007 0.000 0.200 207 G HA3 0.088 4.053 3.960 0.007 0.000 0.200 207 G C -0.062 174.818 174.900 -0.035 0.000 1.092 207 G CA 0.142 45.227 45.100 -0.024 0.000 0.800 207 G HN 0.250 nan 8.290 nan 0.000 0.566 208 K N 0.031 120.412 120.400 -0.031 0.000 2.098 208 K HA 0.656 4.981 4.320 0.007 0.000 0.258 208 K C -1.418 175.156 176.600 -0.044 0.000 0.973 208 K CA -0.489 55.774 56.287 -0.039 0.000 0.898 208 K CB 2.337 34.822 32.500 -0.025 0.000 1.057 208 K HN 0.017 nan 8.250 nan 0.000 0.447 209 L N 3.959 125.147 121.223 -0.058 0.000 2.471 209 L HA 0.345 4.689 4.340 0.007 0.000 0.263 209 L C -2.616 174.227 176.870 -0.045 0.000 0.985 209 L CA -2.069 52.738 54.840 -0.056 0.000 0.868 209 L CB 2.015 44.026 42.059 -0.080 0.000 1.203 209 L HN 0.345 nan 8.230 nan 0.000 0.429 210 P HA 0.190 nan 4.420 nan 0.000 0.271 210 P C -0.664 176.633 177.300 -0.005 0.000 1.233 210 P CA 0.314 63.409 63.100 -0.010 0.000 0.764 210 P CB 0.513 32.210 31.700 -0.005 0.000 0.825 211 I N 3.695 124.270 120.570 0.009 0.000 2.304 211 I HA 0.147 4.321 4.170 0.007 0.000 0.291 211 I C -0.001 176.130 176.117 0.024 0.000 1.018 211 I CA -0.801 60.512 61.300 0.021 0.000 1.260 211 I CB 1.240 39.272 38.000 0.054 0.000 1.390 211 I HN -0.011 nan 8.210 nan 0.000 0.475 212 V N 6.674 126.598 119.914 0.016 0.000 2.339 212 V HA 0.175 4.299 4.120 0.007 0.000 0.261 212 V C 0.968 177.072 176.094 0.016 0.000 1.058 212 V CA 0.210 62.519 62.300 0.014 0.000 0.897 212 V CB 0.121 31.949 31.823 0.009 0.000 1.052 212 V HN 0.949 nan 8.190 nan 0.000 0.480 213 N N 3.600 122.311 118.700 0.018 0.000 2.220 213 N HA 0.056 4.800 4.740 0.007 0.000 0.193 213 N C 1.177 176.693 175.510 0.011 0.000 1.052 213 N CA 1.600 54.659 53.050 0.016 0.000 0.898 213 N CB -0.542 37.955 38.487 0.016 0.000 1.080 213 N HN 0.703 nan 8.380 nan 0.000 0.467 214 D N -2.394 118.012 120.400 0.009 0.000 3.074 214 D HA 0.454 5.099 4.640 0.007 0.000 0.227 214 D C 2.196 178.499 176.300 0.006 0.000 1.553 214 D CA 1.376 55.380 54.000 0.006 0.000 1.347 214 D CB -0.824 39.978 40.800 0.005 0.000 1.021 214 D HN 0.875 nan 8.370 nan 0.000 0.260 215 C N 0.728 120.031 119.300 0.006 0.000 2.524 215 C HA 0.596 5.060 4.460 0.007 0.000 0.284 215 C C 1.606 176.600 174.990 0.006 0.000 1.346 215 C CA 2.247 61.268 59.018 0.005 0.000 1.739 215 C CB -0.174 27.569 27.740 0.004 0.000 2.119 215 C HN 0.772 nan 8.230 nan 0.000 0.501 216 D N -0.453 119.951 120.400 0.007 0.000 2.627 216 D HA 0.625 5.270 4.640 0.007 0.000 0.259 216 D C -0.146 176.160 176.300 0.011 0.000 1.164 216 D CA 0.592 54.596 54.000 0.008 0.000 1.087 216 D CB 0.343 41.148 40.800 0.007 0.000 1.217 216 D HN 0.907 nan 8.370 nan 0.000 0.630 217 E N -1.167 119.040 120.200 0.012 0.000 2.073 217 E HA 0.621 4.975 4.350 0.007 0.000 0.269 217 E C 1.278 177.891 176.600 0.022 0.000 0.917 217 E CA 0.040 56.451 56.400 0.017 0.000 0.757 217 E CB 0.179 29.888 29.700 0.015 0.000 1.111 217 E HN 1.596 nan 8.360 nan 0.000 0.410 218 L N 2.128 123.368 121.223 0.028 0.000 1.932 218 L HA 0.504 4.848 4.340 0.007 0.000 0.217 218 L C 1.711 178.611 176.870 0.051 0.000 1.077 218 L CA 2.908 57.768 54.840 0.033 0.000 0.765 218 L CB -1.472 40.611 42.059 0.039 0.000 0.888 218 L HN 1.514 nan 8.230 nan 0.000 0.433 225 T N -1.265 113.218 114.554 -0.119 0.000 2.600 225 T HA 0.154 4.509 4.350 0.007 0.000 0.201 225 T C -0.912 173.750 174.700 -0.062 0.000 0.897 225 T CA -0.270 61.789 62.100 -0.068 0.000 1.337 225 T CB 0.627 69.472 68.868 -0.038 0.000 1.978 225 T HN 0.284 nan 8.240 nan 0.000 0.425 226 D N 0.105 120.483 120.400 -0.038 0.000 2.385 226 D HA 0.639 5.283 4.640 0.007 0.000 0.254 226 D C -0.690 175.597 176.300 -0.021 0.000 1.053 226 D CA -0.655 53.328 54.000 -0.027 0.000 0.992 226 D CB 0.859 41.653 40.800 -0.011 0.000 1.145 226 D HN 0.514 nan 8.370 nan 0.000 0.523 227 L N -1.089 120.126 121.223 -0.014 0.000 3.126 227 L HA 0.326 4.670 4.340 0.007 0.000 0.355 227 L C 0.047 176.916 176.870 -0.002 0.000 1.288 227 L CA -0.664 54.175 54.840 -0.002 0.000 0.852 227 L CB -0.353 41.699 42.059 -0.011 0.000 1.193 227 L HN 0.100 nan 8.230 nan 0.000 0.565 228 K N 2.590 122.988 120.400 -0.003 0.000 2.551 228 K HA 0.164 4.488 4.320 0.007 0.000 0.192 228 K C 0.284 176.883 176.600 -0.002 0.000 1.027 228 K CA 0.482 56.766 56.287 -0.004 0.000 1.059 228 K CB 0.019 32.516 32.500 -0.005 0.000 0.831 228 K HN 0.816 nan 8.250 nan 0.000 0.508 229 K N -0.304 120.097 120.400 0.001 0.000 3.537 229 K HA 0.042 4.366 4.320 0.007 0.000 0.147 229 K C -0.321 176.276 176.600 -0.004 0.000 0.968 229 K CA -0.373 55.912 56.287 -0.003 0.000 0.879 229 K CB -0.650 31.849 32.500 -0.001 0.000 0.691 229 K HN -0.105 nan 8.250 nan 0.000 0.416 230 N N 1.281 119.980 118.700 -0.001 0.000 2.322 230 N HA 0.279 5.023 4.740 0.007 0.000 0.270 230 N C -0.621 174.851 175.510 -0.064 0.000 1.286 230 N CA -0.445 52.604 53.050 -0.002 0.000 0.948 230 N CB 0.697 39.207 38.487 0.039 0.000 1.164 230 N HN 0.211 nan 8.380 nan 0.000 0.551 231 R N -1.251 119.158 120.500 -0.152 0.000 2.787 231 R HA 0.215 4.559 4.340 0.007 0.000 0.271 231 R C -0.072 176.019 176.300 -0.348 0.000 0.993 231 R CA -0.689 55.209 56.100 -0.338 0.000 0.993 231 R CB 1.045 30.966 30.300 -0.631 0.000 1.155 231 R HN 0.744 nan 8.270 nan 0.000 0.486 232 D N 1.098 121.335 120.400 -0.271 0.000 2.424 232 D HA -0.036 4.608 4.640 0.007 0.000 0.220 232 D C -0.660 175.653 176.300 0.021 0.000 1.150 232 D CA -0.385 53.572 54.000 -0.070 0.000 0.831 232 D CB -0.012 40.779 40.800 -0.015 0.000 0.981 232 D HN 0.543 nan 8.370 nan 0.000 0.500 233 Y N 0.285 120.611 120.300 0.044 0.000 2.948 233 Y HA -0.181 4.373 4.550 0.007 0.000 0.194 233 Y C -1.378 174.539 175.900 0.028 0.000 1.469 233 Y CA -0.244 57.879 58.100 0.038 0.000 0.926 233 Y CB -1.185 37.304 38.460 0.047 0.000 1.450 233 Y HN 0.206 nan 8.280 nan 0.000 0.345 234 P HA -0.121 nan 4.420 nan 0.000 0.221 234 P C 1.082 178.425 177.300 0.072 0.000 1.150 234 P CA 1.253 64.395 63.100 0.069 0.000 0.800 234 P CB 0.260 31.980 31.700 0.034 0.000 0.787 235 L N -1.912 119.365 121.223 0.090 0.000 2.607 235 L HA 0.285 4.629 4.340 0.007 0.000 0.228 235 L C 0.971 177.877 176.870 0.059 0.000 1.123 235 L CA -0.572 54.306 54.840 0.064 0.000 0.890 235 L CB -0.733 41.360 42.059 0.056 0.000 1.103 235 L HN -0.168 nan 8.230 nan 0.000 0.468 236 A N 0.694 123.565 122.820 0.084 0.000 2.608 236 A HA 0.028 4.353 4.320 0.007 0.000 0.239 236 A C 0.574 178.165 177.584 0.013 0.000 1.018 236 A CA 0.465 52.527 52.037 0.041 0.000 0.766 236 A CB -0.075 18.962 19.000 0.062 0.000 0.928 236 A HN 0.276 nan 8.150 nan 0.000 0.512 237 S N 3.221 118.912 115.700 -0.015 0.000 2.416 237 S HA 0.384 4.859 4.470 0.007 0.000 0.287 237 S C 0.017 174.600 174.600 -0.028 0.000 1.139 237 S CA -0.333 57.855 58.200 -0.021 0.000 1.058 237 S CB 0.376 63.556 63.200 -0.034 0.000 0.967 237 S HN 0.643 nan 8.310 nan 0.000 0.495 238 K N 1.955 122.345 120.400 -0.016 0.000 2.435 238 K HA 0.392 4.717 4.320 0.007 0.000 0.251 238 K C -0.917 175.673 176.600 -0.018 0.000 0.954 238 K CA -1.077 55.200 56.287 -0.017 0.000 0.820 238 K CB 1.373 33.872 32.500 -0.003 0.000 1.292 238 K HN 0.542 nan 8.250 nan 0.000 0.436 239 D N -0.438 119.949 120.400 -0.021 0.000 2.478 239 D HA 0.001 4.645 4.640 0.007 0.000 0.269 239 D C 0.897 177.188 176.300 -0.014 0.000 1.232 239 D CA -0.500 53.489 54.000 -0.020 0.000 1.059 239 D CB 0.499 41.286 40.800 -0.022 0.000 1.104 239 D HN 0.307 nan 8.370 nan 0.000 0.566 240 S N -1.514 114.177 115.700 -0.014 0.000 2.440 240 S HA -0.208 4.266 4.470 0.007 0.000 0.238 240 S C 1.254 175.848 174.600 -0.011 0.000 1.010 240 S CA 1.212 59.404 58.200 -0.013 0.000 0.972 240 S CB -0.412 62.778 63.200 -0.016 0.000 0.774 240 S HN 0.484 nan 8.310 nan 0.000 0.501 241 Q N -0.218 119.575 119.800 -0.012 0.000 2.246 241 Q HA 0.224 4.568 4.340 0.007 0.000 0.202 241 Q C -0.112 175.879 176.000 -0.016 0.000 0.883 241 Q CA -0.126 55.669 55.803 -0.014 0.000 0.952 241 Q CB 0.408 29.138 28.738 -0.014 0.000 1.078 241 Q HN 0.265 nan 8.270 nan 0.000 0.493 242 K N -0.435 119.958 120.400 -0.013 0.000 3.423 242 K HA -0.163 4.161 4.320 0.007 0.000 0.306 242 K C -0.622 175.971 176.600 -0.011 0.000 1.331 242 K CA 0.793 57.075 56.287 -0.009 0.000 0.905 242 K CB -1.775 30.719 32.500 -0.009 0.000 1.332 242 K HN 0.441 nan 8.250 nan 0.000 0.473 243 Q N 0.389 120.179 119.800 -0.017 0.000 2.222 243 Q HA 0.509 4.853 4.340 0.007 0.000 0.252 243 Q C 0.492 176.481 176.000 -0.018 0.000 0.926 243 Q CA -0.773 55.020 55.803 -0.017 0.000 0.899 243 Q CB 1.108 29.831 28.738 -0.026 0.000 1.250 243 Q HN 0.130 nan 8.270 nan 0.000 0.441 244 L N 2.171 123.387 121.223 -0.012 0.000 2.485 244 L HA 0.067 4.411 4.340 0.007 0.000 0.275 244 L C -0.014 176.817 176.870 -0.064 0.000 1.207 244 L CA -0.036 54.779 54.840 -0.040 0.000 0.855 244 L CB 0.010 42.034 42.059 -0.058 0.000 1.114 244 L HN 0.397 nan 8.230 nan 0.000 0.485 245 L N 2.402 123.577 121.223 -0.080 0.000 2.417 245 L HA 0.285 4.629 4.340 0.007 0.000 0.268 245 L C -0.085 176.695 176.870 -0.150 0.000 1.158 245 L CA -0.001 54.778 54.840 -0.102 0.000 0.819 245 L CB 1.335 43.338 42.059 -0.094 0.000 1.112 245 L HN 0.635 nan 8.230 nan 0.000 0.458 246 C N 1.914 121.103 119.300 -0.184 0.000 2.783 246 C HA 0.868 5.332 4.460 0.007 0.000 0.312 246 C C 0.171 174.946 174.990 -0.360 0.000 1.182 246 C CA -0.284 58.586 59.018 -0.247 0.000 1.432 246 C CB 1.036 28.669 27.740 -0.177 0.000 1.933 246 C HN 0.913 nan 8.230 nan 0.000 0.473 247 G N 2.030 110.488 108.800 -0.571 0.000 2.537 247 G HA2 0.935 4.899 3.960 0.007 0.000 0.308 247 G HA3 0.935 4.899 3.960 0.007 0.000 0.308 247 G C -1.197 173.492 174.900 -0.351 0.000 1.237 247 G CA 0.005 44.609 45.100 -0.827 0.000 0.968 247 G HN 1.672 nan 8.290 nan 0.000 0.481 248 A N -0.777 122.026 122.820 -0.028 0.000 2.547 248 A HA 0.869 5.194 4.320 0.007 0.000 0.297 248 A C -0.313 177.360 177.584 0.148 0.000 1.056 248 A CA 0.016 52.096 52.037 0.071 0.000 0.688 248 A CB 1.320 20.305 19.000 -0.026 0.000 1.282 248 A HN 2.064 nan 8.150 nan 0.000 0.400 249 A N 0.675 123.526 122.820 0.051 0.000 2.303 249 A HA 0.852 5.176 4.320 0.007 0.000 0.317 249 A C 0.100 177.602 177.584 -0.136 0.000 1.149 249 A CA 0.091 52.066 52.037 -0.104 0.000 0.822 249 A CB 0.658 19.474 19.000 -0.305 0.000 1.131 249 A HN 2.355 nan 8.150 nan 0.000 0.493 250 V N -0.774 119.096 119.914 -0.073 0.000 3.147 250 V HA 0.925 5.050 4.120 0.007 0.000 0.306 250 V C 0.325 176.514 176.094 0.158 0.000 1.209 250 V CA -0.096 62.280 62.300 0.127 0.000 1.023 250 V CB 1.158 33.036 31.823 0.092 0.000 1.059 250 V HN 1.441 nan 8.190 nan 0.000 0.435 251 G N 0.835 109.780 108.800 0.243 0.000 2.508 251 G HA2 0.530 4.494 3.960 0.007 0.000 0.278 251 G HA3 0.530 4.494 3.960 0.007 0.000 0.278 251 G C 0.513 175.471 174.900 0.097 0.000 1.389 251 G CA 0.193 45.393 45.100 0.168 0.000 1.050 251 G HN 1.855 nan 8.290 nan 0.000 0.522 252 T N -3.015 111.579 114.554 0.067 0.000 3.339 252 T HA 0.365 4.720 4.350 0.007 0.000 0.292 252 T C 0.370 175.085 174.700 0.026 0.000 1.012 252 T CA -0.514 61.622 62.100 0.060 0.000 0.937 252 T CB 0.236 69.157 68.868 0.088 0.000 1.164 252 T HN 0.479 nan 8.240 nan 0.000 0.509 253 R N 0.917 121.414 120.500 -0.004 0.000 2.573 253 R HA 0.532 4.876 4.340 0.007 0.000 0.272 253 R C 1.094 177.376 176.300 -0.029 0.000 1.009 253 R CA -0.268 55.807 56.100 -0.042 0.000 1.059 253 R CB 0.625 30.892 30.300 -0.055 0.000 1.112 253 R HN -0.127 nan 8.270 nan 0.000 0.517 254 E N 1.133 121.306 120.200 -0.044 0.000 2.114 254 E HA -0.196 4.159 4.350 0.007 0.000 0.199 254 E C 0.869 177.459 176.600 -0.017 0.000 1.008 254 E CA 2.102 58.471 56.400 -0.051 0.000 0.810 254 E CB -0.205 29.468 29.700 -0.046 0.000 0.739 254 E HN 0.694 nan 8.360 nan 0.000 0.456 255 D N 0.445 120.844 120.400 -0.003 0.000 2.228 255 D HA -0.148 4.497 4.640 0.007 0.000 0.203 255 D C 1.030 177.375 176.300 0.075 0.000 0.988 255 D CA 1.086 55.105 54.000 0.032 0.000 0.864 255 D CB -0.174 40.635 40.800 0.015 0.000 0.928 255 D HN 0.234 nan 8.370 nan 0.000 0.469 256 D N 0.004 120.435 120.400 0.052 0.000 2.348 256 D HA -0.055 4.589 4.640 0.007 0.000 0.216 256 D C 1.622 177.972 176.300 0.084 0.000 0.970 256 D CA 0.382 54.425 54.000 0.072 0.000 0.889 256 D CB 0.119 40.958 40.800 0.064 0.000 0.912 256 D HN 0.303 nan 8.370 nan 0.000 0.524 257 K N 0.029 120.474 120.400 0.075 0.000 2.148 257 K HA -0.169 4.155 4.320 0.007 0.000 0.204 257 K C 2.007 178.718 176.600 0.185 0.000 1.050 257 K CA 0.629 56.984 56.287 0.114 0.000 0.942 257 K CB -0.113 32.399 32.500 0.020 0.000 0.724 257 K HN 0.187 nan 8.250 nan 0.000 0.446 258 Y N 1.949 122.288 120.300 0.064 0.000 2.200 258 Y HA -0.148 4.407 4.550 0.007 0.000 0.290 258 Y C 2.356 178.292 175.900 0.059 0.000 1.137 258 Y CA 1.295 59.434 58.100 0.065 0.000 1.163 258 Y CB -0.146 38.339 38.460 0.042 0.000 0.988 258 Y HN -0.116 nan 8.280 nan 0.000 0.518 259 R N -0.078 120.367 120.500 -0.092 0.000 2.081 259 R HA -0.166 4.178 4.340 0.007 0.000 0.235 259 R C 2.221 178.437 176.300 -0.139 0.000 1.131 259 R CA 1.608 57.610 56.100 -0.164 0.000 0.960 259 R CB -0.613 29.683 30.300 -0.007 0.000 0.856 259 R HN 0.475 nan 8.270 nan 0.000 0.436 260 L N 1.557 122.749 121.223 -0.053 0.000 2.042 260 L HA -0.198 4.146 4.340 0.007 0.000 0.210 260 L C 1.929 178.693 176.870 -0.176 0.000 1.076 260 L CA 2.064 56.854 54.840 -0.083 0.000 0.749 260 L CB -0.694 41.381 42.059 0.026 0.000 0.893 260 L HN 0.232 nan 8.230 nan 0.000 0.432 261 D N -0.630 119.727 120.400 -0.071 0.000 2.117 261 D HA -0.195 4.449 4.640 0.007 0.000 0.197 261 D C 2.195 178.422 176.300 -0.122 0.000 0.987 261 D CA 1.618 55.607 54.000 -0.018 0.000 0.829 261 D CB 0.044 40.898 40.800 0.091 0.000 0.961 261 D HN 0.436 nan 8.370 nan 0.000 0.460 262 L N 0.247 121.335 121.223 -0.225 0.000 2.056 262 L HA -0.149 4.195 4.340 0.007 0.000 0.207 262 L C 2.794 179.571 176.870 -0.154 0.000 1.078 262 L CA 0.587 55.303 54.840 -0.206 0.000 0.749 262 L CB -0.487 41.396 42.059 -0.294 0.000 0.901 262 L HN 0.080 nan 8.230 nan 0.000 0.433 263 L N -0.689 120.435 121.223 -0.165 0.000 2.046 263 L HA -0.222 4.122 4.340 0.007 0.000 0.208 263 L C 2.768 179.542 176.870 -0.159 0.000 1.077 263 L CA 1.772 56.525 54.840 -0.146 0.000 0.747 263 L CB -0.801 41.178 42.059 -0.134 0.000 0.896 263 L HN 0.309 nan 8.230 nan 0.000 0.432 264 T N -1.086 113.334 114.554 -0.224 0.000 2.821 264 T HA -0.191 4.164 4.350 0.007 0.000 0.267 264 T C 1.862 176.499 174.700 -0.104 0.000 1.046 264 T CA 1.388 63.348 62.100 -0.233 0.000 1.139 264 T CB 0.014 68.584 68.868 -0.498 0.000 0.871 264 T HN 0.375 nan 8.240 nan 0.000 0.454 265 Q N 0.209 119.964 119.800 -0.074 0.000 2.167 265 Q HA 0.120 4.465 4.340 0.007 0.000 0.202 265 Q C 2.501 178.473 176.000 -0.047 0.000 0.970 265 Q CA 1.282 57.064 55.803 -0.034 0.000 0.855 265 Q CB -0.232 28.492 28.738 -0.023 0.000 0.911 265 Q HN 0.598 nan 8.270 nan 0.000 0.438 266 A N 0.280 123.058 122.820 -0.069 0.000 2.209 266 A HA 0.174 4.498 4.320 0.007 0.000 0.212 266 A C 1.411 178.956 177.584 -0.065 0.000 1.158 266 A CA 0.897 52.893 52.037 -0.068 0.000 0.742 266 A CB -0.484 18.465 19.000 -0.085 0.000 0.790 266 A HN 0.468 nan 8.150 nan 0.000 0.472 267 G N -1.286 107.476 108.800 -0.064 0.000 2.165 267 G HA2 -0.110 3.854 3.960 0.007 0.000 0.226 267 G HA3 -0.110 3.854 3.960 0.007 0.000 0.226 267 G C 0.212 175.071 174.900 -0.068 0.000 1.035 267 G CA 0.158 45.226 45.100 -0.054 0.000 0.744 267 G HN 1.171 nan 8.290 nan 0.000 0.501 268 V N 0.024 119.884 119.914 -0.090 0.000 2.843 268 V HA 0.310 4.434 4.120 0.007 0.000 0.305 268 V C 1.215 177.258 176.094 -0.084 0.000 1.065 268 V CA 0.917 63.155 62.300 -0.103 0.000 1.116 268 V CB 0.902 32.654 31.823 -0.117 0.000 0.968 268 V HN 0.385 nan 8.190 nan 0.000 0.487 269 D N 3.404 123.747 120.400 -0.095 0.000 2.323 269 D HA 0.108 4.753 4.640 0.007 0.000 0.218 269 D C 0.012 176.285 176.300 -0.045 0.000 0.973 269 D CA 0.957 54.919 54.000 -0.063 0.000 0.890 269 D CB 0.779 41.535 40.800 -0.073 0.000 1.011 269 D HN 0.451 nan 8.370 nan 0.000 0.499 270 V N 1.353 121.221 119.914 -0.077 0.000 2.789 270 V HA 0.429 4.554 4.120 0.007 0.000 0.311 270 V C -0.560 175.575 176.094 0.069 0.000 1.073 270 V CA -0.913 61.396 62.300 0.014 0.000 0.921 270 V CB 3.002 34.862 31.823 0.061 0.000 1.009 270 V HN -0.104 nan 8.190 nan 0.000 0.426 271 I N 3.214 123.864 120.570 0.134 0.000 2.466 271 I HA 0.494 4.668 4.170 0.007 0.000 0.289 271 I C -0.503 175.709 176.117 0.158 0.000 1.026 271 I CA -0.626 60.753 61.300 0.132 0.000 1.078 271 I CB 1.964 39.991 38.000 0.045 0.000 1.249 271 I HN 0.519 nan 8.210 nan 0.000 0.429 272 V N 7.830 127.832 119.914 0.146 0.000 2.417 272 V HA 0.465 4.589 4.120 0.007 0.000 0.291 272 V C -0.242 175.840 176.094 -0.021 0.000 1.024 272 V CA -0.613 61.689 62.300 0.003 0.000 0.861 272 V CB 1.763 33.461 31.823 -0.209 0.000 0.985 272 V HN 0.486 nan 8.190 nan 0.000 0.436 273 L N 5.792 127.007 121.223 -0.014 0.000 2.363 273 L HA 0.341 4.685 4.340 0.007 0.000 0.286 273 L C 0.093 176.951 176.870 -0.021 0.000 1.106 273 L CA -0.285 54.556 54.840 0.002 0.000 0.859 273 L CB 0.298 42.372 42.059 0.025 0.000 1.223 273 L HN 0.637 nan 8.230 nan 0.000 0.446 274 D N 2.598 122.975 120.400 -0.038 0.000 2.363 274 D HA 0.222 4.867 4.640 0.007 0.000 0.263 274 D C -0.198 176.119 176.300 0.029 0.000 1.258 274 D CA 0.635 54.611 54.000 -0.041 0.000 0.907 274 D CB 0.679 41.398 40.800 -0.135 0.000 1.107 274 D HN 0.450 nan 8.370 nan 0.000 0.495 275 S N 1.505 117.214 115.700 0.016 0.000 2.547 275 S HA 0.295 4.769 4.470 0.007 0.000 0.270 275 S C 0.744 175.354 174.600 0.018 0.000 1.150 275 S CA -0.153 58.066 58.200 0.031 0.000 0.850 275 S CB 0.936 64.157 63.200 0.036 0.000 1.118 275 S HN 0.312 nan 8.310 nan 0.000 0.461 276 S N 2.069 117.783 115.700 0.022 0.000 2.496 276 S HA 0.202 4.676 4.470 0.007 0.000 0.224 276 S C 0.490 175.096 174.600 0.010 0.000 0.996 276 S CA 0.319 58.527 58.200 0.014 0.000 0.927 276 S CB -0.104 63.106 63.200 0.016 0.000 0.774 276 S HN 0.633 nan 8.310 nan 0.000 0.524 277 Q N 0.348 120.158 119.800 0.016 0.000 3.147 277 Q HA 0.349 4.694 4.340 0.007 0.000 0.224 277 Q C 0.342 176.351 176.000 0.016 0.000 0.901 277 Q CA 0.052 55.862 55.803 0.011 0.000 0.729 277 Q CB 1.159 29.906 28.738 0.014 0.000 1.363 277 Q HN 0.406 nan 8.270 nan 0.000 0.467 278 G N 2.452 111.255 108.800 0.006 0.000 2.679 278 G HA2 -0.181 3.783 3.960 0.007 0.000 0.212 278 G HA3 -0.181 3.783 3.960 0.007 0.000 0.212 278 G C 0.705 175.600 174.900 -0.008 0.000 1.137 278 G CA 0.016 45.119 45.100 0.005 0.000 0.787 278 G HN 0.411 nan 8.290 nan 0.000 0.534 279 N N 1.002 119.692 118.700 -0.018 0.000 2.895 279 N HA 0.208 4.952 4.740 0.007 0.000 0.277 279 N C -0.195 175.288 175.510 -0.044 0.000 1.185 279 N CA -0.041 52.987 53.050 -0.038 0.000 1.106 279 N CB -0.059 38.402 38.487 -0.043 0.000 1.422 279 N HN 0.202 nan 8.380 nan 0.000 0.521 280 S N -0.373 115.295 115.700 -0.052 0.000 2.595 280 S HA 0.266 4.740 4.470 0.007 0.000 0.281 280 S C 0.686 175.175 174.600 -0.185 0.000 1.117 280 S CA -0.781 57.358 58.200 -0.102 0.000 0.873 280 S CB 1.245 64.443 63.200 -0.003 0.000 1.108 280 S HN 0.005 nan 8.310 nan 0.000 0.477 281 V N 1.663 121.364 119.914 -0.354 0.000 2.490 281 V HA -0.114 4.010 4.120 0.007 0.000 0.250 281 V C 1.550 177.460 176.094 -0.308 0.000 1.061 281 V CA 1.770 63.860 62.300 -0.350 0.000 1.064 281 V CB -1.203 30.372 31.823 -0.412 0.000 0.670 281 V HN 0.873 nan 8.190 nan 0.000 0.461 282 Y N 0.725 121.017 120.300 -0.014 0.000 2.114 282 Y HA -0.213 4.341 4.550 0.007 0.000 0.284 282 Y C 2.662 178.555 175.900 -0.013 0.000 1.143 282 Y CA 2.051 60.145 58.100 -0.010 0.000 1.135 282 Y CB -1.198 37.258 38.460 -0.006 0.000 0.980 282 Y HN 0.368 nan 8.280 nan 0.000 0.499 283 Q N 0.438 120.304 119.800 0.110 0.000 2.079 283 Q HA -0.136 4.209 4.340 0.007 0.000 0.200 283 Q C 2.065 178.057 176.000 -0.013 0.000 0.974 283 Q CA 1.798 57.633 55.803 0.054 0.000 0.840 283 Q CB -0.381 28.379 28.738 0.036 0.000 0.898 283 Q HN 0.540 nan 8.270 nan 0.000 0.430 284 I N 0.712 121.235 120.570 -0.078 0.000 2.163 284 I HA -0.300 3.875 4.170 0.007 0.000 0.243 284 I C 2.403 178.387 176.117 -0.223 0.000 1.085 284 I CA 1.136 62.322 61.300 -0.191 0.000 1.347 284 I CB -0.491 37.382 38.000 -0.212 0.000 1.044 284 I HN 0.374 nan 8.210 nan 0.000 0.408 285 A N 0.101 122.880 122.820 -0.068 0.000 1.969 285 A HA -0.246 4.079 4.320 0.007 0.000 0.218 285 A C 2.237 179.899 177.584 0.130 0.000 1.169 285 A CA 1.700 53.776 52.037 0.065 0.000 0.635 285 A CB -0.519 18.533 19.000 0.087 0.000 0.810 285 A HN 0.407 nan 8.150 nan 0.000 0.445 286 M N -0.205 119.452 119.600 0.096 0.000 2.175 286 M HA -0.048 4.437 4.480 0.007 0.000 0.264 286 M C 1.789 178.204 176.300 0.191 0.000 1.063 286 M CA 1.613 56.999 55.300 0.142 0.000 1.119 286 M CB -0.478 32.183 32.600 0.102 0.000 1.377 286 M HN 0.098 nan 8.290 nan 0.000 0.415 287 V N -0.154 119.816 119.914 0.092 0.000 2.358 287 V HA -0.278 3.846 4.120 0.007 0.000 0.246 287 V C 2.461 178.652 176.094 0.161 0.000 1.047 287 V CA 1.815 64.164 62.300 0.082 0.000 1.035 287 V CB -1.254 30.556 31.823 -0.020 0.000 0.658 287 V HN 0.476 nan 8.190 nan 0.000 0.452 288 H N -1.082 118.054 119.070 0.109 0.000 2.319 288 H HA -0.207 4.353 4.556 0.007 0.000 0.299 288 H C 2.121 177.525 175.328 0.127 0.000 1.092 288 H CA 2.213 58.319 56.048 0.096 0.000 1.302 288 H CB -0.631 29.183 29.762 0.087 0.000 1.373 288 H HN 0.571 nan 8.280 nan 0.000 0.497 289 Y N 1.034 121.448 120.300 0.191 0.000 2.070 289 Y HA -0.226 4.328 4.550 0.007 0.000 0.280 289 Y C 2.623 178.598 175.900 0.125 0.000 1.148 289 Y CA 1.723 59.898 58.100 0.125 0.000 1.125 289 Y CB -0.728 37.804 38.460 0.121 0.000 0.975 289 Y HN 0.052 nan 8.280 nan 0.000 0.492 290 I N 0.078 120.783 120.570 0.225 0.000 2.163 290 I HA -0.336 3.839 4.170 0.007 0.000 0.243 290 I C 2.346 178.519 176.117 0.094 0.000 1.085 290 I CA 1.788 63.198 61.300 0.183 0.000 1.347 290 I CB -0.477 37.672 38.000 0.249 0.000 1.044 290 I HN 0.121 nan 8.210 nan 0.000 0.408 291 K N 0.500 120.961 120.400 0.101 0.000 2.152 291 K HA -0.263 4.061 4.320 0.007 0.000 0.206 291 K C 2.025 178.634 176.600 0.015 0.000 1.048 291 K CA 1.456 57.790 56.287 0.077 0.000 0.933 291 K CB -0.151 32.411 32.500 0.104 0.000 0.721 291 K HN 0.238 nan 8.250 nan 0.000 0.447 292 Q N 0.376 120.149 119.800 -0.044 0.000 2.089 292 Q HA -0.011 4.333 4.340 0.007 0.000 0.195 292 Q C 1.789 177.653 176.000 -0.226 0.000 0.963 292 Q CA 1.652 57.386 55.803 -0.114 0.000 0.834 292 Q CB -0.034 28.637 28.738 -0.112 0.000 0.906 292 Q HN 0.179 nan 8.270 nan 0.000 0.452 293 K N -1.464 118.688 120.400 -0.414 0.000 2.305 293 K HA -0.015 4.309 4.320 0.007 0.000 0.199 293 K C -0.435 175.711 176.600 -0.757 0.000 1.047 293 K CA 0.419 56.311 56.287 -0.658 0.000 0.976 293 K CB 0.341 32.216 32.500 -1.041 0.000 0.765 293 K HN 0.195 nan 8.250 nan 0.000 0.474 294 Y N -0.086 120.121 120.300 -0.154 0.000 2.511 294 Y HA 0.289 4.844 4.550 0.007 0.000 0.356 294 Y C -2.216 173.664 175.900 -0.034 0.000 1.002 294 Y CA -2.383 55.656 58.100 -0.101 0.000 1.127 294 Y CB 1.403 39.823 38.460 -0.068 0.000 1.137 294 Y HN 0.077 nan 8.280 nan 0.000 0.652 295 P HA -0.192 nan 4.420 nan 0.000 0.218 295 P C 0.628 178.111 177.300 0.306 0.000 1.146 295 P CA 1.887 65.087 63.100 0.167 0.000 0.820 295 P CB 0.084 31.886 31.700 0.169 0.000 0.778 296 H N -2.527 116.579 119.070 0.060 0.000 2.526 296 H HA 0.194 4.754 4.556 0.007 0.000 0.274 296 H C 0.322 175.676 175.328 0.043 0.000 0.999 296 H CA -0.847 55.228 56.048 0.044 0.000 1.157 296 H CB 0.191 29.975 29.762 0.037 0.000 1.407 296 H HN 0.086 nan 8.280 nan 0.000 0.568 297 L N 2.406 123.735 121.223 0.178 0.000 2.282 297 L HA 0.191 4.535 4.340 0.007 0.000 0.288 297 L C -0.391 176.531 176.870 0.086 0.000 1.033 297 L CA -0.653 54.247 54.840 0.099 0.000 0.807 297 L CB 1.354 43.451 42.059 0.064 0.000 1.209 297 L HN 0.017 nan 8.230 nan 0.000 0.423 298 Q N 3.589 123.427 119.800 0.065 0.000 2.259 298 Q HA 0.443 4.787 4.340 0.007 0.000 0.249 298 Q C -1.107 174.939 176.000 0.077 0.000 0.914 298 Q CA -0.356 55.488 55.803 0.068 0.000 0.904 298 Q CB 2.098 30.874 28.738 0.063 0.000 1.213 298 Q HN 0.500 nan 8.270 nan 0.000 0.428 299 V N 4.297 124.256 119.914 0.075 0.000 2.487 299 V HA 0.455 4.579 4.120 0.007 0.000 0.298 299 V C -0.001 176.128 176.094 0.060 0.000 1.028 299 V CA -0.604 61.740 62.300 0.074 0.000 0.860 299 V CB 1.663 33.529 31.823 0.072 0.000 0.991 299 V HN 0.606 nan 8.190 nan 0.000 0.427 300 I N 3.770 124.373 120.570 0.055 0.000 2.336 300 I HA 0.532 4.706 4.170 0.007 0.000 0.292 300 I C 0.978 177.093 176.117 -0.004 0.000 0.991 300 I CA -0.219 61.092 61.300 0.018 0.000 1.227 300 I CB 1.633 39.622 38.000 -0.019 0.000 1.366 300 I HN 0.722 nan 8.210 nan 0.000 0.466 301 G N 4.037 112.832 108.800 -0.008 0.000 2.372 301 G HA2 0.458 4.422 3.960 0.007 0.000 0.283 301 G HA3 0.458 4.422 3.960 0.007 0.000 0.283 301 G C 0.432 175.318 174.900 -0.023 0.000 1.177 301 G CA -0.442 44.650 45.100 -0.013 0.000 0.842 301 G HN 0.834 nan 8.290 nan 0.000 0.503 302 G N 1.385 110.175 108.800 -0.017 0.000 2.669 302 G HA2 -0.071 3.893 3.960 0.007 0.000 0.227 302 G HA3 -0.071 3.893 3.960 0.007 0.000 0.227 302 G C 0.317 175.205 174.900 -0.020 0.000 1.210 302 G CA -0.209 44.881 45.100 -0.016 0.000 0.855 302 G HN 0.728 nan 8.290 nan 0.000 0.551 303 N N -0.776 117.911 118.700 -0.021 0.000 2.412 303 N HA 0.318 5.062 4.740 0.007 0.000 0.258 303 N C 0.419 175.920 175.510 -0.015 0.000 1.236 303 N CA 0.526 53.565 53.050 -0.019 0.000 0.882 303 N CB 1.268 39.745 38.487 -0.017 0.000 1.066 303 N HN 0.698 nan 8.380 nan 0.000 0.465 304 V N -0.791 119.114 119.914 -0.015 0.000 3.159 304 V HA 0.734 4.858 4.120 0.007 0.000 0.308 304 V C 0.205 176.290 176.094 -0.016 0.000 1.190 304 V CA -0.842 61.448 62.300 -0.017 0.000 1.037 304 V CB 1.963 33.773 31.823 -0.020 0.000 1.060 304 V HN 0.384 nan 8.190 nan 0.000 0.437 305 V N -1.917 117.985 119.914 -0.020 0.000 3.432 305 V HA 0.483 4.607 4.120 0.007 0.000 0.290 305 V C 0.408 176.488 176.094 -0.024 0.000 1.591 305 V CA 0.702 62.991 62.300 -0.018 0.000 1.069 305 V CB -0.421 31.392 31.823 -0.017 0.000 0.892 305 V HN 1.425 nan 8.190 nan 0.000 0.436 306 T N -3.125 111.407 114.554 -0.037 0.000 2.906 306 T HA 0.821 5.175 4.350 0.007 0.000 0.295 306 T C 1.033 175.678 174.700 -0.092 0.000 1.075 306 T CA 0.243 62.309 62.100 -0.056 0.000 1.005 306 T CB 2.159 70.991 68.868 -0.061 0.000 1.136 306 T HN 0.550 nan 8.240 nan 0.000 0.498 307 A N 1.357 124.092 122.820 -0.142 0.000 1.933 307 A HA 0.280 4.604 4.320 0.007 0.000 0.218 307 A C 2.542 179.879 177.584 -0.412 0.000 1.175 307 A CA 1.813 53.671 52.037 -0.298 0.000 0.628 307 A CB -1.427 17.340 19.000 -0.388 0.000 0.814 307 A HN 1.370 nan 8.150 nan 0.000 0.444 308 A N -0.522 122.132 122.820 -0.276 0.000 1.933 308 A HA -0.226 4.098 4.320 0.007 0.000 0.218 308 A C 2.115 179.603 177.584 -0.161 0.000 1.175 308 A CA 1.698 53.601 52.037 -0.223 0.000 0.628 308 A CB -0.524 18.392 19.000 -0.141 0.000 0.814 308 A HN 0.678 nan 8.150 nan 0.000 0.444 309 Q N -0.716 119.012 119.800 -0.121 0.000 2.079 309 Q HA -0.025 4.319 4.340 0.007 0.000 0.200 309 Q C 2.438 178.393 176.000 -0.075 0.000 0.974 309 Q CA 1.188 56.942 55.803 -0.082 0.000 0.840 309 Q CB -0.386 28.317 28.738 -0.057 0.000 0.898 309 Q HN 0.667 nan 8.270 nan 0.000 0.430 310 A N 1.843 124.619 122.820 -0.074 0.000 1.940 310 A HA -0.252 4.073 4.320 0.007 0.000 0.219 310 A C 2.042 179.631 177.584 0.007 0.000 1.176 310 A CA 1.676 53.708 52.037 -0.008 0.000 0.631 310 A CB -0.498 18.547 19.000 0.075 0.000 0.814 310 A HN 0.241 nan 8.150 nan 0.000 0.446 311 K N -0.039 120.325 120.400 -0.060 0.000 2.044 311 K HA -0.226 4.098 4.320 0.007 0.000 0.210 311 K C 1.822 178.381 176.600 -0.068 0.000 1.049 311 K CA 1.948 58.222 56.287 -0.021 0.000 0.927 311 K CB -0.378 32.052 32.500 -0.117 0.000 0.713 311 K HN 0.682 nan 8.250 nan 0.000 0.443 312 N N 0.263 118.917 118.700 -0.076 0.000 2.120 312 N HA -0.129 4.615 4.740 0.007 0.000 0.188 312 N C 1.875 177.332 175.510 -0.087 0.000 1.024 312 N CA 1.151 54.155 53.050 -0.078 0.000 0.852 312 N CB -0.050 38.390 38.487 -0.078 0.000 1.003 312 N HN 0.154 nan 8.380 nan 0.000 0.424 313 L N 0.616 121.793 121.223 -0.077 0.000 2.156 313 L HA -0.059 4.285 4.340 0.007 0.000 0.208 313 L C 1.996 178.821 176.870 -0.074 0.000 1.095 313 L CA 0.709 55.505 54.840 -0.074 0.000 0.770 313 L CB -0.302 41.728 42.059 -0.049 0.000 0.914 313 L HN 0.215 nan 8.230 nan 0.000 0.439 314 I N -0.210 120.305 120.570 -0.092 0.000 2.406 314 I HA -0.212 3.963 4.170 0.007 0.000 0.249 314 I C 1.978 178.008 176.117 -0.146 0.000 1.122 314 I CA 0.918 62.135 61.300 -0.138 0.000 1.431 314 I CB -0.273 37.569 38.000 -0.263 0.000 1.087 314 I HN 0.205 nan 8.210 nan 0.000 0.424 315 D N 1.342 121.659 120.400 -0.139 0.000 2.178 315 D HA -0.130 4.514 4.640 0.007 0.000 0.201 315 D C 2.182 178.478 176.300 -0.007 0.000 0.980 315 D CA 1.392 55.343 54.000 -0.081 0.000 0.842 315 D CB -0.094 40.673 40.800 -0.055 0.000 0.948 315 D HN 0.327 nan 8.370 nan 0.000 0.472 316 A N -0.227 122.567 122.820 -0.043 0.000 2.119 316 A HA 0.301 4.625 4.320 0.007 0.000 0.217 316 A C 1.765 179.371 177.584 0.037 0.000 1.153 316 A CA 1.460 53.461 52.037 -0.061 0.000 0.692 316 A CB -0.142 18.697 19.000 -0.270 0.000 0.799 316 A HN 0.301 nan 8.150 nan 0.000 0.458 317 G N -1.126 107.682 108.800 0.013 0.000 2.141 317 G HA2 -0.040 3.924 3.960 0.007 0.000 0.164 317 G HA3 -0.040 3.924 3.960 0.007 0.000 0.164 317 G C 0.230 175.146 174.900 0.027 0.000 1.009 317 G CA 0.114 45.236 45.100 0.035 0.000 0.677 317 G HN 1.557 nan 8.290 nan 0.000 0.508 318 V N -2.102 117.815 119.914 0.004 0.000 2.963 318 V HA 0.477 4.601 4.120 0.007 0.000 0.306 318 V C 0.943 177.051 176.094 0.023 0.000 1.077 318 V CA 0.591 62.900 62.300 0.015 0.000 1.124 318 V CB 1.201 33.025 31.823 0.001 0.000 0.987 318 V HN 0.117 nan 8.190 nan 0.000 0.487 319 D N 2.114 122.536 120.400 0.035 0.000 2.360 319 D HA 0.325 4.969 4.640 0.007 0.000 0.210 319 D C 0.675 176.998 176.300 0.040 0.000 1.047 319 D CA 1.291 55.315 54.000 0.040 0.000 0.854 319 D CB 1.148 41.977 40.800 0.049 0.000 0.936 319 D HN 0.970 nan 8.370 nan 0.000 0.514 320 G N 0.155 108.975 108.800 0.033 0.000 2.547 320 G HA2 0.522 4.486 3.960 0.007 0.000 0.291 320 G HA3 0.522 4.486 3.960 0.007 0.000 0.291 320 G C -1.860 173.049 174.900 0.015 0.000 1.471 320 G CA -0.711 44.407 45.100 0.030 0.000 0.798 320 G HN 0.005 nan 8.290 nan 0.000 0.504 321 L N 0.436 121.666 121.223 0.012 0.000 2.385 321 L HA 0.631 4.976 4.340 0.007 0.000 0.273 321 L C 0.267 177.129 176.870 -0.013 0.000 0.990 321 L CA -0.885 53.955 54.840 0.001 0.000 0.821 321 L CB 2.491 44.560 42.059 0.016 0.000 1.279 321 L HN 0.527 nan 8.230 nan 0.000 0.412 322 R N 2.354 122.834 120.500 -0.034 0.000 2.207 322 R HA 0.592 4.936 4.340 0.007 0.000 0.334 322 R C -1.394 174.891 176.300 -0.025 0.000 1.013 322 R CA -0.439 55.631 56.100 -0.050 0.000 0.858 322 R CB 1.242 31.487 30.300 -0.091 0.000 1.094 322 R HN 0.418 nan 8.270 nan 0.000 0.457 323 V N 3.871 123.779 119.914 -0.009 0.000 2.398 323 V HA 0.801 4.926 4.120 0.007 0.000 0.286 323 V C 0.224 176.320 176.094 0.004 0.000 1.026 323 V CA -0.118 62.183 62.300 0.001 0.000 0.868 323 V CB 1.545 33.377 31.823 0.015 0.000 0.982 323 V HN 1.024 nan 8.190 nan 0.000 0.443 324 G N 4.650 113.447 108.800 -0.005 0.000 2.301 324 G HA2 0.416 4.380 3.960 0.007 0.000 0.290 324 G HA3 0.416 4.380 3.960 0.007 0.000 0.290 324 G C -1.453 173.440 174.900 -0.012 0.000 1.669 324 G CA -0.515 44.581 45.100 -0.008 0.000 0.945 324 G HN 0.867 nan 8.290 nan 0.000 0.710 325 M N 2.447 122.038 119.600 -0.016 0.000 2.355 325 M HA 0.513 4.997 4.480 0.007 0.000 0.232 325 M C 0.665 176.955 176.300 -0.016 0.000 0.988 325 M CA 1.018 56.310 55.300 -0.012 0.000 0.931 325 M CB 0.946 33.539 32.600 -0.011 0.000 2.294 325 M HN 2.615 nan 8.290 nan 0.000 0.459 326 G N 2.309 111.102 108.800 -0.012 0.000 2.284 326 G HA2 -0.243 3.721 3.960 0.007 0.000 0.216 326 G HA3 -0.243 3.721 3.960 0.007 0.000 0.216 326 G C 0.062 174.952 174.900 -0.016 0.000 1.009 326 G CA 0.026 45.118 45.100 -0.013 0.000 0.625 326 G HN 1.308 nan 8.290 nan 0.000 0.501 327 C N 0.432 119.718 119.300 -0.022 0.000 2.478 327 C HA 0.976 5.441 4.460 0.007 0.000 0.379 327 C C 1.613 176.604 174.990 0.002 0.000 1.470 327 C CA -0.015 58.990 59.018 -0.022 0.000 2.066 327 C CB 0.715 28.425 27.740 -0.049 0.000 2.001 327 C HN 2.602 nan 8.230 nan 0.000 0.550 328 G N 0.763 109.574 108.800 0.018 0.000 2.880 328 G HA2 0.067 4.031 3.960 0.007 0.000 0.617 328 G HA3 0.067 4.031 3.960 0.007 0.000 0.617 328 G C -0.245 174.670 174.900 0.025 0.000 1.493 328 G CA -0.199 44.919 45.100 0.031 0.000 0.916 328 G HN 1.491 nan 8.290 nan 0.000 0.553 329 S N -0.630 115.088 115.700 0.029 0.000 2.572 329 S HA 0.414 4.888 4.470 0.007 0.000 0.262 329 S C 0.995 175.605 174.600 0.017 0.000 1.375 329 S CA 0.838 59.052 58.200 0.023 0.000 0.996 329 S CB 0.269 63.483 63.200 0.023 0.000 0.892 329 S HN 1.452 nan 8.310 nan 0.000 0.562 330 I N -2.517 118.061 120.570 0.013 0.000 2.892 330 I HA 0.807 4.981 4.170 0.007 0.000 0.306 330 I C -1.241 174.881 176.117 0.009 0.000 1.078 330 I CA -1.019 60.287 61.300 0.010 0.000 1.032 330 I CB 1.951 39.956 38.000 0.008 0.000 1.229 330 I HN 0.484 nan 8.210 nan 0.000 0.435 331 C N 3.311 122.616 119.300 0.008 0.000 2.797 331 C HA 0.412 4.876 4.460 0.007 0.000 0.306 331 C C 1.419 176.412 174.990 0.004 0.000 1.207 331 C CA -0.586 58.436 59.018 0.006 0.000 1.507 331 C CB 1.585 29.331 27.740 0.010 0.000 2.028 331 C HN 0.986 nan 8.230 nan 0.000 0.475 332 I N 1.298 121.869 120.570 0.001 0.000 2.493 332 I HA -0.147 4.028 4.170 0.007 0.000 0.254 332 I C 1.897 178.014 176.117 -0.000 0.000 1.160 332 I CA 1.525 62.824 61.300 -0.000 0.000 1.445 332 I CB 0.190 38.189 38.000 -0.003 0.000 1.086 332 I HN 0.888 nan 8.210 nan 0.000 0.433 333 T N 1.095 115.649 114.554 0.000 0.000 3.155 333 T HA -0.039 4.315 4.350 0.007 0.000 0.264 333 T C 0.284 174.987 174.700 0.004 0.000 1.160 333 T CA 0.734 62.835 62.100 0.000 0.000 1.075 333 T CB -0.270 68.598 68.868 0.000 0.000 0.921 333 T HN 0.483 nan 8.240 nan 0.000 0.533 334 Q N 0.953 120.757 119.800 0.006 0.000 3.793 334 Q HA 0.101 4.445 4.340 0.007 0.000 0.167 334 Q C -1.517 174.487 176.000 0.007 0.000 0.828 334 Q CA -0.331 55.477 55.803 0.008 0.000 0.847 334 Q CB 0.965 29.712 28.738 0.015 0.000 1.498 334 Q HN 0.376 nan 8.270 nan 0.000 0.471 335 E N 0.034 120.237 120.200 0.005 0.000 2.345 335 E HA 0.420 4.774 4.350 0.007 0.000 0.259 335 E C -0.278 176.324 176.600 0.004 0.000 1.117 335 E CA -0.757 55.645 56.400 0.004 0.000 0.913 335 E CB 1.146 30.848 29.700 0.002 0.000 1.057 335 E HN 0.151 nan 8.360 nan 0.000 0.432 336 V N 2.147 122.063 119.914 0.003 0.000 2.583 336 V HA 0.215 4.339 4.120 0.007 0.000 0.287 336 V C -0.135 175.960 176.094 0.001 0.000 1.051 336 V CA 0.058 62.359 62.300 0.001 0.000 1.010 336 V CB 0.721 32.544 31.823 -0.000 0.000 0.988 336 V HN 0.712 nan 8.190 nan 0.000 0.478 337 M N 5.280 124.881 119.600 0.000 0.000 2.317 337 M HA 0.493 4.978 4.480 0.007 0.000 0.213 337 M C 1.618 177.918 176.300 -0.001 0.000 1.159 337 M CA 0.642 55.943 55.300 0.000 0.000 1.879 337 M CB -0.077 32.524 32.600 0.001 0.000 1.113 337 M HN 0.587 nan 8.290 nan 0.000 0.908 338 A N -0.574 122.245 122.820 -0.001 0.000 2.081 338 A HA 0.149 4.473 4.320 0.007 0.000 0.214 338 A C 0.546 178.128 177.584 -0.003 0.000 1.158 338 A CA 0.228 52.263 52.037 -0.002 0.000 0.724 338 A CB -0.540 18.459 19.000 -0.002 0.000 0.826 338 A HN 0.653 nan 8.150 nan 0.000 0.463 339 C N -0.206 119.092 119.300 -0.003 0.000 2.463 339 C HA 0.705 5.169 4.460 0.007 0.000 0.380 339 C C 0.963 175.949 174.990 -0.006 0.000 1.264 339 C CA 0.405 59.420 59.018 -0.005 0.000 2.161 339 C CB 0.037 27.775 27.740 -0.004 0.000 2.515 339 C HN 0.839 nan 8.230 nan 0.000 0.565 340 G N 2.178 110.972 108.800 -0.009 0.000 2.327 340 G HA2 0.555 4.519 3.960 0.007 0.000 0.291 340 G HA3 0.555 4.519 3.960 0.007 0.000 0.291 340 G C -1.824 173.068 174.900 -0.014 0.000 1.290 340 G CA -0.782 44.311 45.100 -0.012 0.000 0.857 340 G HN 0.796 nan 8.290 nan 0.000 0.520 341 R N -0.122 120.366 120.500 -0.019 0.000 2.633 341 R HA 0.481 4.825 4.340 0.007 0.000 0.255 341 R C -3.039 173.240 176.300 -0.035 0.000 1.106 341 R CA -1.204 54.884 56.100 -0.019 0.000 0.959 341 R CB 2.173 32.465 30.300 -0.014 0.000 1.259 341 R HN 0.415 nan 8.270 nan 0.000 0.453 342 P HA -0.057 nan 4.420 nan 0.000 0.262 342 P C -0.167 177.075 177.300 -0.097 0.000 1.182 342 P CA 0.173 63.236 63.100 -0.061 0.000 0.761 342 P CB 0.909 32.595 31.700 -0.024 0.000 0.795 343 Q N 3.825 123.502 119.800 -0.206 0.000 2.077 343 Q HA -0.165 4.180 4.340 0.007 0.000 0.206 343 Q C 2.216 178.053 176.000 -0.273 0.000 0.989 343 Q CA 2.602 58.227 55.803 -0.297 0.000 0.853 343 Q CB -1.221 27.196 28.738 -0.535 0.000 0.907 343 Q HN 0.638 nan 8.270 nan 0.000 0.418 344 G N -1.101 107.518 108.800 -0.302 0.000 2.491 344 G HA2 -0.307 3.657 3.960 0.007 0.000 0.218 344 G HA3 -0.307 3.657 3.960 0.007 0.000 0.218 344 G C 1.482 176.419 174.900 0.062 0.000 1.180 344 G CA 1.475 46.618 45.100 0.072 0.000 0.774 344 G HN 0.463 nan 8.290 nan 0.000 0.562 345 T N 1.573 116.195 114.554 0.114 0.000 2.746 345 T HA 0.036 4.390 4.350 0.007 0.000 0.267 345 T C 2.816 177.523 174.700 0.012 0.000 1.039 345 T CA 1.588 63.742 62.100 0.091 0.000 1.142 345 T CB -0.435 68.525 68.868 0.154 0.000 0.866 345 T HN 0.409 nan 8.240 nan 0.000 0.444 346 A N 1.107 123.927 122.820 -0.001 0.000 1.873 346 A HA -0.110 4.214 4.320 0.007 0.000 0.218 346 A C 2.595 180.174 177.584 -0.009 0.000 1.193 346 A CA 1.768 53.800 52.037 -0.009 0.000 0.629 346 A CB -1.203 17.784 19.000 -0.021 0.000 0.826 346 A HN 0.344 nan 8.150 nan 0.000 0.447 347 V N -1.436 118.479 119.914 0.002 0.000 2.287 347 V HA -0.299 3.825 4.120 0.007 0.000 0.248 347 V C 2.373 178.454 176.094 -0.021 0.000 1.053 347 V CA 2.301 64.615 62.300 0.023 0.000 1.027 347 V CB -1.027 30.854 31.823 0.097 0.000 0.646 347 V HN 0.716 nan 8.190 nan 0.000 0.447 348 Y N 1.224 121.369 120.300 -0.258 0.000 2.114 348 Y HA -0.198 4.356 4.550 0.008 0.000 0.284 348 Y C 2.539 178.331 175.900 -0.180 0.000 1.143 348 Y CA 1.751 59.628 58.100 -0.372 0.000 1.135 348 Y CB -0.168 37.724 38.460 -0.948 0.000 0.980 348 Y HN 0.057 nan 8.280 nan 0.000 0.499 349 K N -0.386 119.926 120.400 -0.146 0.000 2.097 349 K HA -0.077 4.248 4.320 0.007 0.000 0.205 349 K C 2.135 178.683 176.600 -0.088 0.000 1.050 349 K CA 1.375 57.584 56.287 -0.130 0.000 0.938 349 K CB -0.722 31.779 32.500 0.001 0.000 0.718 349 K HN 0.326 nan 8.250 nan 0.000 0.442 350 V N 1.183 121.070 119.914 -0.045 0.000 2.488 350 V HA -0.094 4.030 4.120 0.007 0.000 0.246 350 V C 2.384 178.506 176.094 0.046 0.000 1.046 350 V CA 1.569 63.881 62.300 0.020 0.000 1.053 350 V CB -0.504 31.331 31.823 0.020 0.000 0.679 350 V HN 0.227 nan 8.190 nan 0.000 0.458 351 A N -0.315 122.501 122.820 -0.006 0.000 1.930 351 A HA -0.245 4.079 4.320 0.007 0.000 0.217 351 A C 2.220 179.821 177.584 0.029 0.000 1.175 351 A CA 1.857 53.912 52.037 0.030 0.000 0.627 351 A CB -0.453 18.572 19.000 0.042 0.000 0.815 351 A HN 0.597 nan 8.150 nan 0.000 0.443 352 E N -1.775 118.381 120.200 -0.073 0.000 2.110 352 E HA -0.234 4.120 4.350 0.007 0.000 0.193 352 E C 1.710 178.291 176.600 -0.031 0.000 0.988 352 E CA 1.508 57.853 56.400 -0.092 0.000 0.804 352 E CB -0.242 29.280 29.700 -0.296 0.000 0.745 352 E HN 0.767 nan 8.360 nan 0.000 0.458 353 Y N -0.172 120.090 120.300 -0.065 0.000 2.347 353 Y HA 0.151 4.706 4.550 0.007 0.000 0.294 353 Y C 1.907 177.880 175.900 0.121 0.000 1.117 353 Y CA 1.090 59.203 58.100 0.022 0.000 1.184 353 Y CB -0.285 38.201 38.460 0.043 0.000 1.047 353 Y HN 0.082 nan 8.280 nan 0.000 0.546 354 A N 1.761 124.644 122.820 0.106 0.000 1.930 354 A HA -0.181 4.143 4.320 0.007 0.000 0.217 354 A C 2.267 179.861 177.584 0.017 0.000 1.175 354 A CA 1.681 53.769 52.037 0.085 0.000 0.627 354 A CB -0.762 18.300 19.000 0.104 0.000 0.815 354 A HN 0.635 nan 8.150 nan 0.000 0.443 355 R N -0.944 119.519 120.500 -0.061 0.000 2.193 355 R HA -0.075 4.269 4.340 0.007 0.000 0.229 355 R C 2.048 178.217 176.300 -0.219 0.000 1.110 355 R CA 1.162 57.190 56.100 -0.120 0.000 0.988 355 R CB -0.486 29.706 30.300 -0.181 0.000 0.871 355 R HN 0.310 nan 8.270 nan 0.000 0.458 356 R N 1.040 121.334 120.500 -0.343 0.000 2.127 356 R HA -0.111 4.233 4.340 0.007 0.000 0.238 356 R C 0.397 176.238 176.300 -0.764 0.000 1.134 356 R CA 1.363 57.088 56.100 -0.625 0.000 0.975 356 R CB -0.131 29.638 30.300 -0.885 0.000 0.865 356 R HN 0.379 nan 8.270 nan 0.000 0.447 357 F N -0.920 118.894 119.950 -0.225 0.000 2.668 357 F HA 0.337 4.868 4.527 0.007 0.000 0.301 357 F C 1.318 177.057 175.800 -0.102 0.000 1.106 357 F CA 0.262 58.168 58.000 -0.156 0.000 1.289 357 F CB 0.533 39.435 39.000 -0.164 0.000 1.006 357 F HN 0.158 nan 8.300 nan 0.000 0.535 358 G N 0.994 109.800 108.800 0.010 0.000 2.198 358 G HA2 -0.262 3.702 3.960 0.007 0.000 0.260 358 G HA3 -0.262 3.702 3.960 0.007 0.000 0.260 358 G C -0.160 174.763 174.900 0.038 0.000 1.025 358 G CA 0.190 45.295 45.100 0.009 0.000 0.769 358 G HN 0.194 nan 8.290 nan 0.000 0.507 359 V N 1.647 121.597 119.914 0.059 0.000 2.348 359 V HA 0.368 4.492 4.120 0.007 0.000 0.270 359 V C -1.349 174.773 176.094 0.046 0.000 1.037 359 V CA -1.588 60.744 62.300 0.053 0.000 0.872 359 V CB 1.396 33.254 31.823 0.058 0.000 1.002 359 V HN 0.143 nan 8.190 nan 0.000 0.464 360 P HA 0.263 nan 4.420 nan 0.000 0.268 360 P C -0.522 176.804 177.300 0.043 0.000 1.208 360 P CA 0.103 63.229 63.100 0.044 0.000 0.777 360 P CB 0.707 32.433 31.700 0.044 0.000 0.875 361 I N 2.193 122.790 120.570 0.046 0.000 2.545 361 I HA 0.374 4.548 4.170 0.007 0.000 0.292 361 I C -0.128 176.011 176.117 0.038 0.000 1.040 361 I CA -0.816 60.508 61.300 0.040 0.000 1.068 361 I CB 1.712 39.740 38.000 0.047 0.000 1.251 361 I HN 0.103 nan 8.210 nan 0.000 0.424 362 I N 5.280 125.863 120.570 0.022 0.000 2.330 362 I HA 0.368 4.542 4.170 0.007 0.000 0.289 362 I C 0.480 176.613 176.117 0.027 0.000 1.001 362 I CA -0.544 60.766 61.300 0.016 0.000 1.193 362 I CB 1.592 39.576 38.000 -0.026 0.000 1.345 362 I HN 0.580 nan 8.210 nan 0.000 0.461 363 A N 4.771 127.624 122.820 0.055 0.000 2.544 363 A HA 0.185 4.509 4.320 0.007 0.000 0.301 363 A C -0.271 177.363 177.584 0.084 0.000 1.368 363 A CA -0.135 51.958 52.037 0.093 0.000 1.045 363 A CB -0.300 18.785 19.000 0.142 0.000 1.129 363 A HN 0.697 nan 8.150 nan 0.000 0.540 364 D N 2.367 122.802 120.400 0.057 0.000 2.392 364 D HA 0.520 5.165 4.640 0.007 0.000 0.228 364 D C 0.264 176.597 176.300 0.055 0.000 1.074 364 D CA 1.110 55.134 54.000 0.040 0.000 0.838 364 D CB 0.645 41.440 40.800 -0.008 0.000 1.067 364 D HN 1.139 nan 8.370 nan 0.000 0.511 365 G N 1.758 110.607 108.800 0.081 0.000 2.770 365 G HA2 0.454 4.418 3.960 0.007 0.000 0.686 365 G HA3 0.454 4.418 3.960 0.007 0.000 0.686 365 G C 0.656 175.629 174.900 0.121 0.000 1.180 365 G CA -0.065 45.083 45.100 0.079 0.000 0.767 365 G HN 1.377 nan 8.290 nan 0.000 0.646 366 G N -0.256 108.611 108.800 0.112 0.000 2.199 366 G HA2 -0.116 3.848 3.960 0.007 0.000 0.254 366 G HA3 -0.116 3.848 3.960 0.007 0.000 0.254 366 G C 0.592 175.627 174.900 0.224 0.000 0.982 366 G CA 0.507 45.685 45.100 0.130 0.000 0.632 366 G HN 1.665 nan 8.290 nan 0.000 0.529 367 I N 1.187 121.896 120.570 0.233 0.000 2.533 367 I HA 0.216 4.390 4.170 0.007 0.000 0.284 367 I C 1.229 177.515 176.117 0.282 0.000 1.109 367 I CA 0.854 62.309 61.300 0.258 0.000 1.412 367 I CB 0.872 38.970 38.000 0.164 0.000 1.396 367 I HN 0.390 nan 8.210 nan 0.000 0.543 368 Q N 3.263 123.300 119.800 0.396 0.000 2.143 368 Q HA 0.131 4.475 4.340 0.007 0.000 0.242 368 Q C -0.011 176.027 176.000 0.064 0.000 0.790 368 Q CA 0.081 56.012 55.803 0.214 0.000 0.954 368 Q CB 1.274 30.146 28.738 0.223 0.000 1.155 368 Q HN 0.885 nan 8.270 nan 0.000 0.474 369 T N -4.581 109.945 114.554 -0.046 0.000 2.792 369 T HA 0.304 4.659 4.350 0.007 0.000 0.303 369 T C 0.734 175.385 174.700 -0.082 0.000 1.310 369 T CA -0.661 61.375 62.100 -0.106 0.000 1.007 369 T CB 1.098 69.789 68.868 -0.294 0.000 1.335 369 T HN -0.225 nan 8.240 nan 0.000 0.504 370 V N 1.276 121.142 119.914 -0.080 0.000 2.343 370 V HA -0.000 4.124 4.120 0.007 0.000 0.247 370 V C 2.890 178.926 176.094 -0.098 0.000 1.051 370 V CA 2.655 64.892 62.300 -0.104 0.000 1.036 370 V CB -1.383 30.344 31.823 -0.160 0.000 0.654 370 V HN 1.119 nan 8.190 nan 0.000 0.451 371 G N -0.966 107.760 108.800 -0.122 0.000 2.469 371 G HA2 -0.307 3.657 3.960 0.007 0.000 0.219 371 G HA3 -0.307 3.657 3.960 0.007 0.000 0.219 371 G C 1.372 176.237 174.900 -0.058 0.000 1.150 371 G CA 1.129 46.170 45.100 -0.099 0.000 0.763 371 G HN 0.567 nan 8.290 nan 0.000 0.561 372 H N 0.044 119.017 119.070 -0.162 0.000 2.353 372 H HA 0.002 4.560 4.556 0.003 0.000 0.300 372 H C 2.851 177.928 175.328 -0.419 0.000 1.090 372 H CA 0.977 56.816 56.048 -0.349 0.000 1.327 372 H CB -0.696 28.928 29.762 -0.230 0.000 1.383 372 H HN 0.211 nan 8.280 nan 0.000 0.508 373 V N 0.468 120.329 119.914 -0.089 0.000 2.261 373 V HA -0.200 3.924 4.120 0.007 0.000 0.246 373 V C 2.704 178.752 176.094 -0.077 0.000 1.047 373 V CA 1.673 63.920 62.300 -0.088 0.000 1.015 373 V CB -0.944 30.849 31.823 -0.050 0.000 0.642 373 V HN 0.338 nan 8.190 nan 0.000 0.446 374 V N -0.280 119.603 119.914 -0.052 0.000 2.490 374 V HA -0.269 3.855 4.120 0.007 0.000 0.250 374 V C 2.391 178.507 176.094 0.038 0.000 1.061 374 V CA 2.259 64.556 62.300 -0.006 0.000 1.064 374 V CB -0.482 31.341 31.823 0.000 0.000 0.670 374 V HN 0.576 nan 8.190 nan 0.000 0.461 375 K N 0.169 120.576 120.400 0.011 0.000 2.062 375 K HA 0.086 4.410 4.320 0.007 0.000 0.205 375 K C 2.375 179.061 176.600 0.144 0.000 1.051 375 K CA 1.251 57.629 56.287 0.151 0.000 0.941 375 K CB -0.447 32.126 32.500 0.121 0.000 0.719 375 K HN 0.572 nan 8.250 nan 0.000 0.440 376 A N 1.504 124.280 122.820 -0.074 0.000 1.908 376 A HA -0.149 4.176 4.320 0.007 0.000 0.218 376 A C 2.107 179.743 177.584 0.087 0.000 1.181 376 A CA 1.341 53.402 52.037 0.039 0.000 0.627 376 A CB -0.662 18.305 19.000 -0.054 0.000 0.818 376 A HN 0.147 nan 8.150 nan 0.000 0.445 377 L N -0.979 120.276 121.223 0.053 0.000 2.056 377 L HA -0.136 4.208 4.340 0.007 0.000 0.207 377 L C 3.054 179.971 176.870 0.078 0.000 1.078 377 L CA 0.976 55.852 54.840 0.060 0.000 0.749 377 L CB -0.576 41.507 42.059 0.039 0.000 0.901 377 L HN 0.420 nan 8.230 nan 0.000 0.433 378 A N 0.027 122.916 122.820 0.114 0.000 2.019 378 A HA -0.115 4.210 4.320 0.007 0.000 0.219 378 A C 2.128 179.792 177.584 0.133 0.000 1.164 378 A CA 1.224 53.350 52.037 0.148 0.000 0.644 378 A CB -0.590 18.555 19.000 0.241 0.000 0.805 378 A HN 0.413 nan 8.150 nan 0.000 0.449 379 L N -1.851 119.449 121.223 0.127 0.000 2.599 379 L HA 0.193 4.537 4.340 0.007 0.000 0.230 379 L C 1.713 178.578 176.870 -0.009 0.000 1.141 379 L CA 0.627 55.492 54.840 0.043 0.000 0.877 379 L CB -0.042 42.038 42.059 0.034 0.000 1.009 379 L HN 0.587 nan 8.230 nan 0.000 0.447 380 G N -0.767 108.034 108.800 0.002 0.000 2.336 380 G HA2 -0.164 3.800 3.960 0.007 0.000 0.194 380 G HA3 -0.164 3.800 3.960 0.007 0.000 0.194 380 G C 0.397 175.345 174.900 0.079 0.000 0.999 380 G CA -0.205 44.918 45.100 0.038 0.000 0.669 380 G HN 0.367 nan 8.290 nan 0.000 0.482 381 A N 0.683 123.545 122.820 0.071 0.000 2.445 381 A HA 0.711 5.036 4.320 0.007 0.000 0.242 381 A C 1.463 179.086 177.584 0.065 0.000 1.075 381 A CA 1.285 53.364 52.037 0.069 0.000 0.777 381 A CB 0.629 19.674 19.000 0.075 0.000 1.013 381 A HN 0.791 nan 8.150 nan 0.000 0.493 382 S N -0.443 115.292 115.700 0.059 0.000 2.439 382 S HA 0.099 4.573 4.470 0.007 0.000 0.224 382 S C 0.922 175.550 174.600 0.047 0.000 1.029 382 S CA 1.112 59.344 58.200 0.054 0.000 0.946 382 S CB -0.038 63.193 63.200 0.051 0.000 0.797 382 S HN 1.109 nan 8.310 nan 0.000 0.504 383 T N -1.254 113.329 114.554 0.048 0.000 2.841 383 T HA 0.732 5.086 4.350 0.007 0.000 0.296 383 T C -1.079 173.648 174.700 0.046 0.000 1.166 383 T CA -0.757 61.371 62.100 0.047 0.000 1.007 383 T CB 1.792 70.694 68.868 0.057 0.000 1.253 383 T HN -0.167 nan 8.240 nan 0.000 0.511 384 V N 1.548 121.489 119.914 0.045 0.000 2.588 384 V HA 0.561 4.686 4.120 0.007 0.000 0.304 384 V C -0.421 175.705 176.094 0.053 0.000 1.042 384 V CA -0.896 61.433 62.300 0.048 0.000 0.877 384 V CB 1.820 33.666 31.823 0.038 0.000 0.996 384 V HN 1.050 nan 8.190 nan 0.000 0.425 385 M N 5.676 125.305 119.600 0.048 0.000 2.157 385 M HA 0.655 5.139 4.480 0.007 0.000 0.354 385 M C -1.042 175.298 176.300 0.066 0.000 1.170 385 M CA -0.143 55.183 55.300 0.043 0.000 1.060 385 M CB 1.034 33.631 32.600 -0.006 0.000 1.615 385 M HN 0.652 nan 8.290 nan 0.000 0.460 386 M N 3.660 123.309 119.600 0.082 0.000 2.393 386 M HA 0.493 4.977 4.480 0.007 0.000 0.316 386 M C 0.365 176.720 176.300 0.092 0.000 1.087 386 M CA -0.457 54.902 55.300 0.098 0.000 0.937 386 M CB 2.140 34.813 32.600 0.122 0.000 1.668 386 M HN 0.861 nan 8.290 nan 0.000 0.438 387 G N 0.050 108.900 108.800 0.084 0.000 2.463 387 G HA2 0.031 3.995 3.960 0.007 0.000 0.211 387 G HA3 0.031 3.995 3.960 0.007 0.000 0.211 387 G C 1.206 176.145 174.900 0.065 0.000 1.881 387 G CA 0.414 45.555 45.100 0.069 0.000 0.722 387 G HN 0.695 nan 8.290 nan 0.000 0.709 388 S N 0.644 116.379 115.700 0.058 0.000 2.420 388 S HA -0.121 4.354 4.470 0.007 0.000 0.237 388 S C 2.272 176.902 174.600 0.049 0.000 1.023 388 S CA 1.458 59.686 58.200 0.046 0.000 0.991 388 S CB -0.351 62.875 63.200 0.044 0.000 0.792 388 S HN 0.206 nan 8.310 nan 0.000 0.488 389 L N 0.756 122.031 121.223 0.087 0.000 2.275 389 L HA 0.237 4.581 4.340 0.007 0.000 0.215 389 L C 1.872 178.788 176.870 0.076 0.000 1.119 389 L CA 1.408 56.315 54.840 0.110 0.000 0.790 389 L CB -0.408 41.773 42.059 0.203 0.000 0.919 389 L HN 0.382 nan 8.230 nan 0.000 0.443 390 L N -1.863 119.411 121.223 0.086 0.000 2.590 390 L HA 0.224 4.568 4.340 0.007 0.000 0.227 390 L C 2.389 179.263 176.870 0.008 0.000 1.099 390 L CA 0.514 55.394 54.840 0.066 0.000 0.872 390 L CB -0.628 41.505 42.059 0.124 0.000 1.088 390 L HN 0.181 nan 8.230 nan 0.000 0.479 391 A N 0.971 123.794 122.820 0.006 0.000 1.986 391 A HA -0.161 4.164 4.320 0.007 0.000 0.220 391 A C 2.156 179.720 177.584 -0.032 0.000 1.171 391 A CA 1.879 53.912 52.037 -0.006 0.000 0.640 391 A CB -0.350 18.649 19.000 -0.002 0.000 0.811 391 A HN 0.373 nan 8.150 nan 0.000 0.451 392 A N -0.283 122.496 122.820 -0.069 0.000 2.370 392 A HA 0.405 4.729 4.320 0.007 0.000 0.238 392 A C 1.128 178.642 177.584 -0.116 0.000 1.289 392 A CA 0.728 52.709 52.037 -0.093 0.000 0.885 392 A CB -0.938 17.992 19.000 -0.116 0.000 0.961 392 A HN 0.594 nan 8.150 nan 0.000 0.499 393 T N -4.593 109.903 114.554 -0.096 0.000 2.902 393 T HA 0.329 4.683 4.350 0.007 0.000 0.280 393 T C 1.193 175.874 174.700 -0.032 0.000 0.992 393 T CA 0.403 62.456 62.100 -0.079 0.000 1.015 393 T CB 0.928 69.773 68.868 -0.038 0.000 1.044 393 T HN 0.059 nan 8.240 nan 0.000 0.520 394 T N 1.247 115.791 114.554 -0.018 0.000 2.699 394 T HA -0.110 4.244 4.350 0.007 0.000 0.268 394 T C 1.493 176.198 174.700 0.008 0.000 1.036 394 T CA 1.887 63.986 62.100 -0.002 0.000 1.147 394 T CB -0.415 68.457 68.868 0.008 0.000 0.862 394 T HN 0.767 nan 8.240 nan 0.000 0.446 395 E N 1.050 121.258 120.200 0.013 0.000 2.516 395 E HA 0.286 4.640 4.350 0.007 0.000 0.199 395 E C 0.668 177.281 176.600 0.021 0.000 1.069 395 E CA 0.029 56.437 56.400 0.015 0.000 0.876 395 E CB -0.118 29.587 29.700 0.008 0.000 0.843 395 E HN 0.491 nan 8.360 nan 0.000 0.530 396 A N 2.612 125.443 122.820 0.018 0.000 2.401 396 A HA 0.285 4.610 4.320 0.007 0.000 0.259 396 A C -2.066 175.533 177.584 0.026 0.000 1.103 396 A CA -1.465 50.586 52.037 0.024 0.000 0.789 396 A CB -0.105 18.902 19.000 0.011 0.000 1.035 396 A HN -0.034 nan 8.150 nan 0.000 0.491 397 P HA 0.299 nan 4.420 nan 0.000 0.266 397 P C 0.244 177.558 177.300 0.025 0.000 1.193 397 P CA 1.074 64.202 63.100 0.047 0.000 0.770 397 P CB 0.535 32.275 31.700 0.067 0.000 0.836 398 G N 0.655 109.473 108.800 0.029 0.000 3.162 398 G HA2 -0.005 3.960 3.960 0.007 0.000 0.599 398 G HA3 -0.005 3.960 3.960 0.007 0.000 0.599 398 G C -0.524 174.386 174.900 0.016 0.000 1.335 398 G CA -0.582 44.527 45.100 0.016 0.000 1.091 398 G HN 0.596 nan 8.290 nan 0.000 0.570 451 G N 0.680 109.420 108.800 -0.099 0.000 2.681 451 G HA2 -0.266 3.699 3.960 0.007 0.000 0.220 451 G HA3 -0.266 3.699 3.960 0.007 0.000 0.220 451 G C -0.518 174.371 174.900 -0.020 0.000 1.353 451 G CA -0.191 44.882 45.100 -0.045 0.000 0.872 451 G HN 0.371 nan 8.290 nan 0.000 0.557 452 S N -0.919 114.797 115.700 0.027 0.000 2.601 452 S HA 0.477 4.951 4.470 0.007 0.000 0.271 452 S C 1.952 176.618 174.600 0.111 0.000 1.305 452 S CA -0.188 58.045 58.200 0.055 0.000 1.022 452 S CB 0.559 63.795 63.200 0.061 0.000 0.940 452 S HN 0.744 nan 8.310 nan 0.000 0.525 453 I N 3.144 123.781 120.570 0.112 0.000 2.454 453 I HA -0.118 4.056 4.170 0.007 0.000 0.254 453 I C 2.269 178.481 176.117 0.158 0.000 1.156 453 I CA 1.370 62.768 61.300 0.164 0.000 1.433 453 I CB -1.295 36.768 38.000 0.105 0.000 1.082 453 I HN 0.735 nan 8.210 nan 0.000 0.432 454 Q N 0.174 120.051 119.800 0.129 0.000 2.439 454 Q HA -0.132 4.213 4.340 0.007 0.000 0.211 454 Q C 2.007 178.089 176.000 0.136 0.000 0.978 454 Q CA 1.084 56.971 55.803 0.139 0.000 0.897 454 Q CB 0.166 28.991 28.738 0.145 0.000 0.956 454 Q HN 0.276 nan 8.270 nan 0.000 0.483 455 K N -1.788 118.702 120.400 0.150 0.000 2.306 455 K HA 0.087 4.411 4.320 0.007 0.000 0.200 455 K C 1.486 178.220 176.600 0.223 0.000 1.083 455 K CA 0.200 56.577 56.287 0.151 0.000 0.959 455 K CB -0.126 32.444 32.500 0.118 0.000 0.994 455 K HN 0.134 nan 8.250 nan 0.000 0.492 456 F N 2.379 122.376 119.950 0.077 0.000 2.084 456 F HA -0.154 4.376 4.527 0.006 0.000 0.296 456 F C 2.116 178.019 175.800 0.172 0.000 1.111 456 F CA 0.972 59.042 58.000 0.117 0.000 1.224 456 F CB -0.516 38.529 39.000 0.075 0.000 0.991 456 F HN -0.317 nan 8.300 nan 0.000 0.471 457 V N 1.286 121.226 119.914 0.042 0.000 2.332 457 V HA -0.248 3.876 4.120 0.007 0.000 0.248 457 V C -0.493 175.568 176.094 -0.054 0.000 1.055 457 V CA 2.414 64.675 62.300 -0.066 0.000 1.038 457 V CB -1.715 30.126 31.823 0.029 0.000 0.651 457 V HN 0.197 nan 8.190 nan 0.000 0.450 458 P HA -0.175 nan 4.420 nan 0.000 0.220 458 P C 1.478 178.795 177.300 0.028 0.000 1.148 458 P CA 1.268 64.389 63.100 0.035 0.000 0.803 458 P CB -0.094 31.650 31.700 0.074 0.000 0.782 459 Y N 0.268 120.512 120.300 -0.093 0.000 2.242 459 Y HA -0.119 4.434 4.550 0.006 0.000 0.291 459 Y C 1.871 177.669 175.900 -0.171 0.000 1.137 459 Y CA 1.380 59.416 58.100 -0.105 0.000 1.181 459 Y CB -0.987 37.419 38.460 -0.090 0.000 0.989 459 Y HN -0.194 nan 8.280 nan 0.000 0.527 460 L N -0.503 120.493 121.223 -0.378 0.000 2.093 460 L HA -0.181 4.163 4.340 0.007 0.000 0.208 460 L C 2.375 179.087 176.870 -0.263 0.000 1.085 460 L CA 1.151 55.741 54.840 -0.418 0.000 0.755 460 L CB -0.507 41.328 42.059 -0.372 0.000 0.904 460 L HN 0.249 nan 8.230 nan 0.000 0.435 461 I N 0.149 120.618 120.570 -0.169 0.000 2.179 461 I HA -0.291 3.883 4.170 0.007 0.000 0.242 461 I C 2.835 178.895 176.117 -0.094 0.000 1.088 461 I CA 1.293 62.533 61.300 -0.100 0.000 1.357 461 I CB -0.465 37.504 38.000 -0.053 0.000 1.051 461 I HN 0.192 nan 8.210 nan 0.000 0.409 462 A N 0.883 123.647 122.820 -0.094 0.000 1.933 462 A HA -0.133 4.191 4.320 0.007 0.000 0.218 462 A C 2.426 180.011 177.584 0.001 0.000 1.175 462 A CA 1.929 53.952 52.037 -0.024 0.000 0.628 462 A CB -1.429 17.580 19.000 0.015 0.000 0.814 462 A HN 0.480 nan 8.150 nan 0.000 0.444 463 G N -0.008 108.681 108.800 -0.185 0.000 2.418 463 G HA2 -0.174 3.790 3.960 0.007 0.000 0.217 463 G HA3 -0.174 3.790 3.960 0.007 0.000 0.217 463 G C 1.518 176.371 174.900 -0.080 0.000 1.158 463 G CA 1.128 46.115 45.100 -0.187 0.000 0.771 463 G HN 0.479 nan 8.290 nan 0.000 0.545 464 I N 0.278 120.789 120.570 -0.098 0.000 2.252 464 I HA -0.196 3.978 4.170 0.007 0.000 0.245 464 I C 3.011 179.110 176.117 -0.029 0.000 1.102 464 I CA 1.069 62.335 61.300 -0.057 0.000 1.385 464 I CB -0.244 37.719 38.000 -0.061 0.000 1.064 464 I HN 0.216 nan 8.210 nan 0.000 0.414 465 Q N -0.256 119.517 119.800 -0.046 0.000 2.135 465 Q HA -0.223 4.122 4.340 0.007 0.000 0.204 465 Q C 2.169 178.106 176.000 -0.104 0.000 0.981 465 Q CA 1.255 57.015 55.803 -0.072 0.000 0.856 465 Q CB -0.175 28.494 28.738 -0.115 0.000 0.902 465 Q HN 0.615 nan 8.270 nan 0.000 0.425 466 H N -0.899 118.148 119.070 -0.038 0.000 2.428 466 H HA -0.014 4.546 4.556 0.007 0.000 0.296 466 H C 2.140 177.448 175.328 -0.034 0.000 1.062 466 H CA 1.276 57.299 56.048 -0.042 0.000 1.350 466 H CB -0.063 29.659 29.762 -0.066 0.000 1.403 466 H HN 0.370 nan 8.280 nan 0.000 0.533 467 G N 0.214 109.053 108.800 0.067 0.000 2.446 467 G HA2 -0.258 3.706 3.960 0.007 0.000 0.217 467 G HA3 -0.258 3.706 3.960 0.007 0.000 0.217 467 G C 2.025 176.947 174.900 0.037 0.000 1.168 467 G CA 1.056 46.176 45.100 0.033 0.000 0.771 467 G HN 0.403 nan 8.290 nan 0.000 0.551 468 C N -0.127 119.198 119.300 0.042 0.000 2.429 468 C HA -0.056 4.409 4.460 0.007 0.000 0.277 468 C C 2.794 177.868 174.990 0.140 0.000 1.262 468 C CA 1.198 60.262 59.018 0.077 0.000 1.733 468 C CB -0.867 26.914 27.740 0.069 0.000 2.010 468 C HN 0.630 nan 8.230 nan 0.000 0.483 469 Q N 0.723 120.591 119.800 0.112 0.000 2.050 469 Q HA -0.228 4.116 4.340 0.007 0.000 0.202 469 Q C 1.630 177.569 176.000 -0.102 0.000 0.980 469 Q CA 1.943 57.745 55.803 -0.002 0.000 0.840 469 Q CB -0.237 28.410 28.738 -0.153 0.000 0.898 469 Q HN 0.562 nan 8.270 nan 0.000 0.424 470 D N 0.587 120.962 120.400 -0.041 0.000 2.158 470 D HA -0.188 4.456 4.640 0.007 0.000 0.197 470 D C 1.809 178.097 176.300 -0.020 0.000 0.995 470 D CA 1.558 55.534 54.000 -0.040 0.000 0.846 470 D CB -0.261 40.535 40.800 -0.008 0.000 0.941 470 D HN 0.622 nan 8.370 nan 0.000 0.456 471 I N -3.697 116.883 120.570 0.016 0.000 3.578 471 I HA 0.249 4.423 4.170 0.007 0.000 0.295 471 I C 1.185 177.348 176.117 0.077 0.000 1.280 471 I CA 0.756 62.073 61.300 0.030 0.000 1.347 471 I CB 0.203 38.212 38.000 0.014 0.000 1.051 471 I HN 0.032 nan 8.210 nan 0.000 0.460 472 G N 1.536 110.403 108.800 0.112 0.000 2.132 472 G HA2 -0.127 3.837 3.960 0.007 0.000 0.228 472 G HA3 -0.127 3.837 3.960 0.007 0.000 0.228 472 G C 0.149 175.286 174.900 0.395 0.000 1.000 472 G CA -0.033 45.207 45.100 0.234 0.000 0.693 472 G HN 0.967 nan 8.290 nan 0.000 0.515 473 A N -0.493 122.529 122.820 0.336 0.000 2.304 473 A HA 0.828 5.153 4.320 0.007 0.000 0.323 473 A C 0.941 178.469 177.584 -0.094 0.000 1.195 473 A CA -0.276 51.828 52.037 0.110 0.000 0.826 473 A CB 0.775 19.814 19.000 0.064 0.000 1.184 473 A HN 0.310 nan 8.150 nan 0.000 0.496 474 R N 0.648 120.900 120.500 -0.413 0.000 2.299 474 R HA 0.086 4.430 4.340 0.007 0.000 0.197 474 R C 0.174 176.310 176.300 -0.273 0.000 0.971 474 R CA 1.044 56.770 56.100 -0.624 0.000 1.030 474 R CB 0.027 29.938 30.300 -0.648 0.000 0.932 474 R HN 0.856 nan 8.270 nan 0.000 0.477 475 S N -2.453 113.161 115.700 -0.144 0.000 2.587 475 S HA 0.193 4.668 4.470 0.007 0.000 0.269 475 S C 0.418 175.001 174.600 -0.029 0.000 1.154 475 S CA -0.940 57.214 58.200 -0.077 0.000 0.824 475 S CB 0.775 63.933 63.200 -0.071 0.000 1.118 475 S HN -0.021 nan 8.310 nan 0.000 0.462 476 L N 1.318 122.535 121.223 -0.011 0.000 2.201 476 L HA -0.025 4.319 4.340 0.007 0.000 0.212 476 L C 2.857 179.741 176.870 0.024 0.000 1.105 476 L CA 1.553 56.400 54.840 0.011 0.000 0.775 476 L CB -0.541 41.527 42.059 0.014 0.000 0.913 476 L HN 0.898 nan 8.230 nan 0.000 0.440 477 S N -0.289 115.421 115.700 0.017 0.000 2.368 477 S HA -0.121 4.354 4.470 0.007 0.000 0.224 477 S C 1.956 176.579 174.600 0.038 0.000 1.029 477 S CA 1.122 59.342 58.200 0.032 0.000 0.988 477 S CB -0.065 63.146 63.200 0.018 0.000 0.838 477 S HN 0.200 nan 8.310 nan 0.000 0.462 478 V N 1.984 121.907 119.914 0.016 0.000 2.407 478 V HA -0.129 3.995 4.120 0.007 0.000 0.248 478 V C 2.395 178.514 176.094 0.043 0.000 1.055 478 V CA 1.698 64.010 62.300 0.021 0.000 1.049 478 V CB -0.799 31.017 31.823 -0.012 0.000 0.662 478 V HN 0.428 nan 8.190 nan 0.000 0.455 479 L N -0.331 120.915 121.223 0.039 0.000 1.970 479 L HA -0.202 4.142 4.340 0.007 0.000 0.212 479 L C 2.901 179.804 176.870 0.054 0.000 1.071 479 L CA 1.927 56.795 54.840 0.047 0.000 0.751 479 L CB -0.346 41.740 42.059 0.044 0.000 0.889 479 L HN 0.166 nan 8.230 nan 0.000 0.432 480 R N -1.371 119.164 120.500 0.059 0.000 2.127 480 R HA -0.180 4.164 4.340 0.007 0.000 0.238 480 R C 2.516 178.880 176.300 0.106 0.000 1.134 480 R CA 1.463 57.587 56.100 0.040 0.000 0.975 480 R CB -0.458 29.912 30.300 0.115 0.000 0.865 480 R HN 0.340 nan 8.270 nan 0.000 0.447 481 S N 0.505 116.293 115.700 0.147 0.000 2.368 481 S HA -0.107 4.367 4.470 0.007 0.000 0.224 481 S C 1.901 176.587 174.600 0.142 0.000 1.029 481 S CA 1.109 59.414 58.200 0.175 0.000 0.988 481 S CB 0.035 63.302 63.200 0.111 0.000 0.838 481 S HN 0.186 nan 8.310 nan 0.000 0.462 482 M N 0.676 120.334 119.600 0.096 0.000 2.229 482 M HA -0.089 4.395 4.480 0.007 0.000 0.264 482 M C 2.169 178.526 176.300 0.096 0.000 1.063 482 M CA 1.520 56.871 55.300 0.085 0.000 1.114 482 M CB -0.355 32.282 32.600 0.062 0.000 1.387 482 M HN 0.565 nan 8.290 nan 0.000 0.420 483 M N -1.055 118.593 119.600 0.080 0.000 2.193 483 M HA -0.069 4.415 4.480 0.007 0.000 0.265 483 M C 1.641 177.997 176.300 0.094 0.000 1.071 483 M CA 1.838 57.199 55.300 0.101 0.000 1.140 483 M CB -1.119 31.541 32.600 0.099 0.000 1.369 483 M HN 0.122 nan 8.290 nan 0.000 0.423 484 Y N 0.597 120.985 120.300 0.147 0.000 2.274 484 Y HA -0.073 4.481 4.550 0.008 0.000 0.290 484 Y C 2.429 178.385 175.900 0.093 0.000 1.145 484 Y CA 1.152 59.320 58.100 0.113 0.000 1.203 484 Y CB -0.266 38.232 38.460 0.063 0.000 0.984 484 Y HN 0.372 nan 8.280 nan 0.000 0.533 485 S N -1.259 114.578 115.700 0.229 0.000 2.481 485 S HA 0.025 4.499 4.470 0.007 0.000 0.231 485 S C 1.835 176.511 174.600 0.127 0.000 0.996 485 S CA 0.961 59.251 58.200 0.149 0.000 0.942 485 S CB -0.365 62.904 63.200 0.116 0.000 0.768 485 S HN 0.752 nan 8.310 nan 0.000 0.520 486 G N 1.110 109.994 108.800 0.140 0.000 2.175 486 G HA2 -0.292 3.672 3.960 0.007 0.000 0.244 486 G HA3 -0.292 3.672 3.960 0.007 0.000 0.244 486 G C 0.678 175.635 174.900 0.095 0.000 0.982 486 G CA 0.602 45.774 45.100 0.120 0.000 0.641 486 G HN 0.538 nan 8.290 nan 0.000 0.527 487 E N -0.588 119.666 120.200 0.089 0.000 2.072 487 E HA 0.110 4.464 4.350 0.007 0.000 0.190 487 E C 1.292 177.917 176.600 0.043 0.000 0.982 487 E CA 0.231 56.672 56.400 0.068 0.000 0.803 487 E CB -0.030 29.711 29.700 0.069 0.000 0.755 487 E HN 0.480 nan 8.360 nan 0.000 0.453 488 L N 2.340 123.585 121.223 0.035 0.000 2.410 488 L HA 0.108 4.452 4.340 0.007 0.000 0.273 488 L C -0.770 176.026 176.870 -0.123 0.000 1.144 488 L CA 0.442 55.238 54.840 -0.073 0.000 0.863 488 L CB 0.723 42.734 42.059 -0.079 0.000 1.140 488 L HN -0.120 nan 8.230 nan 0.000 0.463 489 K N 4.987 125.234 120.400 -0.254 0.000 2.207 489 K HA 0.519 4.843 4.320 0.007 0.000 0.255 489 K C -0.975 175.389 176.600 -0.393 0.000 0.941 489 K CA -0.332 55.846 56.287 -0.181 0.000 0.825 489 K CB 1.654 34.080 32.500 -0.123 0.000 1.119 489 K HN 0.340 nan 8.250 nan 0.000 0.430 490 F N 0.185 120.113 119.950 -0.037 0.000 2.661 490 F HA 0.485 5.016 4.527 0.006 0.000 0.347 490 F C 0.063 175.850 175.800 -0.021 0.000 1.086 490 F CA -0.988 57.010 58.000 -0.004 0.000 1.016 490 F CB 1.332 40.280 39.000 -0.087 0.000 1.368 490 F HN 0.342 nan 8.300 nan 0.000 0.505 491 E N 0.936 121.287 120.200 0.252 0.000 2.294 491 E HA 0.225 4.580 4.350 0.007 0.000 0.272 491 E C -1.333 175.358 176.600 0.151 0.000 0.896 491 E CA -0.685 55.793 56.400 0.129 0.000 0.802 491 E CB 1.498 31.250 29.700 0.087 0.000 1.267 491 E HN 0.470 nan 8.360 nan 0.000 0.406 492 K N 3.408 123.850 120.400 0.070 0.000 2.298 492 K HA 0.362 4.686 4.320 0.007 0.000 0.280 492 K C -0.410 176.223 176.600 0.056 0.000 1.032 492 K CA -0.352 55.972 56.287 0.063 0.000 0.958 492 K CB 0.624 33.109 32.500 -0.025 0.000 0.978 492 K HN 0.489 nan 8.250 nan 0.000 0.472 493 R N 1.233 121.773 120.500 0.067 0.000 2.536 493 R HA 0.170 4.514 4.340 0.007 0.000 0.279 493 R C -0.196 176.119 176.300 0.026 0.000 1.001 493 R CA -0.661 55.464 56.100 0.043 0.000 1.027 493 R CB 1.405 31.731 30.300 0.043 0.000 1.096 493 R HN 0.719 nan 8.270 nan 0.000 0.502 494 T N -0.348 114.217 114.554 0.018 0.000 2.913 494 T HA 0.088 4.442 4.350 0.007 0.000 0.297 494 T C 1.307 176.015 174.700 0.013 0.000 1.029 494 T CA -0.695 61.412 62.100 0.011 0.000 1.104 494 T CB 0.673 69.546 68.868 0.008 0.000 0.964 494 T HN 0.400 nan 8.240 nan 0.000 0.532 495 M N 1.875 121.481 119.600 0.009 0.000 2.419 495 M HA -0.031 4.453 4.480 0.007 0.000 0.260 495 M C 1.646 177.952 176.300 0.011 0.000 1.073 495 M CA 1.048 56.354 55.300 0.010 0.000 1.056 495 M CB -0.861 31.743 32.600 0.006 0.000 1.394 495 M HN 0.720 nan 8.290 nan 0.000 0.444 496 S N 1.048 116.754 115.700 0.010 0.000 3.170 496 S HA 0.620 5.095 4.470 0.007 0.000 0.257 496 S C 0.090 174.696 174.600 0.011 0.000 1.284 496 S CA -0.861 57.344 58.200 0.010 0.000 0.973 496 S CB -0.502 62.703 63.200 0.008 0.000 1.330 496 S HN 0.359 nan 8.310 nan 0.000 0.493 497 A N 3.793 126.621 122.820 0.014 0.000 2.546 497 A HA 0.322 4.646 4.320 0.007 0.000 0.243 497 A C 0.263 177.855 177.584 0.012 0.000 1.063 497 A CA 0.147 52.193 52.037 0.015 0.000 0.757 497 A CB 0.086 19.096 19.000 0.017 0.000 0.991 497 A HN 0.786 nan 8.150 nan 0.000 0.503 498 Q N 1.486 121.293 119.800 0.012 0.000 3.244 498 Q HA 0.598 4.942 4.340 0.007 0.000 0.249 498 Q C -0.788 175.217 176.000 0.009 0.000 0.951 498 Q CA 0.248 56.057 55.803 0.010 0.000 0.740 498 Q CB 1.119 29.863 28.738 0.009 0.000 1.334 498 Q HN 0.783 nan 8.270 nan 0.000 0.448 499 I N 0.000 120.575 120.570 0.008 0.000 2.984 499 I HA 0.000 4.174 4.170 0.007 0.000 0.288 499 I CA 0.000 61.304 61.300 0.006 0.000 1.566 499 I CB 0.000 38.003 38.000 0.005 0.000 1.214 499 I HN 0.000 nan 8.210 nan 0.000 0.494