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 3idc_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGSEQESVKE FLAKAKEDFL KKWETPSQNT AQLDQFDRIK TLGTGSFGRV DATA SEQUENCE MLVKHKESGN HYAMKILDKQ KVVKLKQIEH TLNEKRILQA VNFPFLVKLE DATA SEQUENCE FSFKDNSNLY MVMEYVAGGE MFSHLRRIGR FSEPHARFYA AQIVLTFEYL DATA SEQUENCE HSLDLIYRDL KPENLLIDQQ GYIQVTDFGF AKRVKGRTWX LCGTPEYLAP DATA SEQUENCE EIILSKGYNK AVDWWALGVL IYEMAAGYPP FFADQPIQIY EKIVSGKVRF DATA SEQUENCE PSHFSSDLKD LLRNLLQVDL TKRFGNLKNG VNDIKNHKWF ATTDWIAIYQ DATA SEQUENCE RKVEAPFIPK FKGPGDTSNF DDYEEEEIRV XINEKCGKEF TEF 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.668 176.600 0.113 0.000 0.988 8 K CA 0.000 56.338 56.287 0.086 0.000 0.838 8 K CB 0.000 32.555 32.500 0.092 0.000 1.064 9 G N -0.379 108.536 108.800 0.192 0.000 2.527 9 G HA2 -0.141 3.820 3.960 0.002 0.000 0.262 9 G HA3 -0.141 3.820 3.960 0.002 0.000 0.262 9 G C 1.268 176.255 174.900 0.146 0.000 1.153 9 G CA 1.880 47.116 45.100 0.227 0.000 0.954 9 G HN 2.192 nan 8.290 nan 0.000 0.552 10 S N 0.355 116.052 115.700 -0.005 0.000 2.631 10 S HA 0.333 4.804 4.470 0.002 0.000 0.217 10 S C 1.172 175.738 174.600 -0.057 0.000 0.958 10 S CA 1.346 59.472 58.200 -0.123 0.000 0.920 10 S CB 0.560 63.667 63.200 -0.155 0.000 0.776 10 S HN 0.642 nan 8.310 nan 0.000 0.517 11 E N 0.092 120.296 120.200 0.007 0.000 2.498 11 E HA 0.148 4.499 4.350 0.002 0.000 0.203 11 E C 2.284 178.905 176.600 0.034 0.000 1.013 11 E CA 0.464 56.871 56.400 0.012 0.000 0.927 11 E CB 0.036 29.745 29.700 0.017 0.000 1.012 11 E HN 0.741 nan 8.360 nan 0.000 0.482 12 Q N 1.294 121.138 119.800 0.073 0.000 2.062 12 Q HA -0.031 4.310 4.340 0.002 0.000 0.196 12 Q C 1.030 177.065 176.000 0.058 0.000 0.967 12 Q CA 1.346 57.204 55.803 0.091 0.000 0.832 12 Q CB -0.180 28.662 28.738 0.174 0.000 0.899 12 Q HN 0.265 nan 8.270 nan 0.000 0.442 13 E N 0.377 120.601 120.200 0.041 0.000 2.158 13 E HA 0.451 4.802 4.350 0.002 0.000 0.271 13 E C -1.273 175.300 176.600 -0.044 0.000 0.911 13 E CA -0.541 55.852 56.400 -0.011 0.000 0.767 13 E CB 1.644 31.330 29.700 -0.023 0.000 1.120 13 E HN 0.333 nan 8.360 nan 0.000 0.405 14 S N 3.427 119.102 115.700 -0.042 0.000 2.399 14 S HA 0.146 4.617 4.470 0.002 0.000 0.301 14 S C 0.624 175.203 174.600 -0.036 0.000 1.093 14 S CA -0.683 57.499 58.200 -0.029 0.000 1.077 14 S CB 0.997 64.192 63.200 -0.008 0.000 0.980 14 S HN 0.522 nan 8.310 nan 0.000 0.494 15 V N -0.404 119.493 119.914 -0.029 0.000 3.427 15 V HA 0.342 4.463 4.120 0.002 0.000 0.305 15 V C 1.872 178.023 176.094 0.095 0.000 1.412 15 V CA 0.235 62.538 62.300 0.005 0.000 1.086 15 V CB -0.925 30.867 31.823 -0.051 0.000 0.964 15 V HN 0.653 nan 8.190 nan 0.000 0.439 16 K N 1.214 121.652 120.400 0.064 0.000 2.026 16 K HA -0.135 4.186 4.320 0.002 0.000 0.208 16 K C 1.865 178.520 176.600 0.090 0.000 1.048 16 K CA 2.045 58.373 56.287 0.068 0.000 0.929 16 K CB -0.956 31.566 32.500 0.037 0.000 0.713 16 K HN 0.673 nan 8.250 nan 0.000 0.439 17 E N -1.217 119.038 120.200 0.090 0.000 2.153 17 E HA -0.069 4.282 4.350 0.002 0.000 0.194 17 E C 1.927 178.594 176.600 0.111 0.000 0.988 17 E CA 0.999 57.448 56.400 0.082 0.000 0.811 17 E CB -0.211 29.529 29.700 0.067 0.000 0.746 17 E HN 0.592 nan 8.360 nan 0.000 0.466 18 F N 1.091 121.055 119.950 0.023 0.000 2.102 18 F HA -0.195 4.333 4.527 0.001 0.000 0.298 18 F C 1.760 177.611 175.800 0.085 0.000 1.105 18 F CA 1.079 59.108 58.000 0.048 0.000 1.239 18 F CB 0.006 39.020 39.000 0.024 0.000 0.991 18 F HN -0.049 nan 8.300 nan 0.000 0.474 19 L N 0.234 121.640 121.223 0.306 0.000 2.465 19 L HA 0.031 4.372 4.340 0.002 0.000 0.224 19 L C 2.422 179.320 176.870 0.047 0.000 1.145 19 L CA 1.267 56.222 54.840 0.193 0.000 0.834 19 L CB -1.628 40.548 42.059 0.196 0.000 0.944 19 L HN 0.272 nan 8.230 nan 0.000 0.451 20 A N -0.175 122.660 122.820 0.026 0.000 1.898 20 A HA -0.055 4.266 4.320 0.002 0.000 0.214 20 A C 2.619 180.188 177.584 -0.025 0.000 1.183 20 A CA 1.599 53.638 52.037 0.004 0.000 0.622 20 A CB -0.457 18.550 19.000 0.012 0.000 0.824 20 A HN 0.308 nan 8.150 nan 0.000 0.444 21 K N -0.406 119.951 120.400 -0.072 0.000 2.116 21 K HA 0.351 4.672 4.320 0.002 0.000 0.203 21 K C 2.332 178.871 176.600 -0.101 0.000 1.052 21 K CA 1.561 57.792 56.287 -0.093 0.000 0.952 21 K CB -1.311 31.108 32.500 -0.135 0.000 0.729 21 K HN 0.810 nan 8.250 nan 0.000 0.446 22 A N 1.183 123.895 122.820 -0.180 0.000 1.940 22 A HA -0.168 4.153 4.320 0.002 0.000 0.219 22 A C 2.299 179.927 177.584 0.073 0.000 1.176 22 A CA 2.163 54.160 52.037 -0.066 0.000 0.631 22 A CB -0.335 18.650 19.000 -0.025 0.000 0.814 22 A HN 0.583 nan 8.150 nan 0.000 0.446 23 K N -0.846 119.575 120.400 0.035 0.000 2.103 23 K HA -0.139 4.182 4.320 0.002 0.000 0.204 23 K C 1.927 178.583 176.600 0.094 0.000 1.052 23 K CA 1.418 57.748 56.287 0.072 0.000 0.945 23 K CB -0.056 32.458 32.500 0.023 0.000 0.722 23 K HN 0.318 nan 8.250 nan 0.000 0.443 24 E N 1.000 121.226 120.200 0.044 0.000 2.274 24 E HA -0.123 4.228 4.350 0.002 0.000 0.194 24 E C 1.028 177.654 176.600 0.043 0.000 0.996 24 E CA 1.129 57.548 56.400 0.031 0.000 0.840 24 E CB 0.085 29.791 29.700 0.009 0.000 0.772 24 E HN 0.284 nan 8.360 nan 0.000 0.491 25 D N -1.087 119.354 120.400 0.068 0.000 2.249 25 D HA -0.075 4.566 4.640 0.002 0.000 0.205 25 D C 1.510 177.897 176.300 0.145 0.000 0.962 25 D CA 0.383 54.433 54.000 0.083 0.000 0.860 25 D CB -0.173 40.671 40.800 0.073 0.000 0.955 25 D HN 0.260 nan 8.370 nan 0.000 0.505 26 F N 1.289 121.275 119.950 0.060 0.000 2.187 26 F HA 0.007 4.535 4.527 0.002 0.000 0.295 26 F C 1.990 177.856 175.800 0.109 0.000 1.091 26 F CA 0.710 58.767 58.000 0.096 0.000 1.308 26 F CB -0.069 38.971 39.000 0.067 0.000 1.030 26 F HN -0.193 nan 8.300 nan 0.000 0.487 27 L N 0.519 121.649 121.223 -0.155 0.000 2.079 27 L HA -0.223 4.118 4.340 0.002 0.000 0.210 27 L C 2.456 179.255 176.870 -0.118 0.000 1.081 27 L CA 1.548 56.246 54.840 -0.235 0.000 0.752 27 L CB -0.807 41.203 42.059 -0.081 0.000 0.896 27 L HN 0.122 nan 8.230 nan 0.000 0.433 28 K N 1.072 121.440 120.400 -0.053 0.000 2.002 28 K HA -0.166 4.155 4.320 0.002 0.000 0.209 28 K C 1.987 178.575 176.600 -0.019 0.000 1.048 28 K CA 1.671 57.949 56.287 -0.016 0.000 0.930 28 K CB -0.121 32.380 32.500 0.002 0.000 0.714 28 K HN 0.120 nan 8.250 nan 0.000 0.438 29 K N -1.284 119.100 120.400 -0.027 0.000 2.217 29 K HA -0.138 4.183 4.320 0.002 0.000 0.202 29 K C 2.084 178.654 176.600 -0.049 0.000 1.051 29 K CA 1.219 57.494 56.287 -0.020 0.000 0.952 29 K CB -0.290 32.227 32.500 0.029 0.000 0.736 29 K HN 0.299 nan 8.250 nan 0.000 0.453 30 W N 3.227 124.321 121.300 -0.343 0.000 2.381 30 W HA -0.177 4.485 4.660 0.002 0.000 0.301 30 W C 1.889 178.286 176.519 -0.203 0.000 1.205 30 W CA 1.771 58.900 57.345 -0.361 0.000 1.285 30 W CB 0.192 29.204 29.460 -0.747 0.000 1.133 30 W HN 0.141 nan 8.180 nan 0.000 0.521 31 E N -1.029 119.236 120.200 0.109 0.000 2.358 31 E HA 0.016 4.367 4.350 0.002 0.000 0.195 31 E C 0.513 177.060 176.600 -0.090 0.000 1.010 31 E CA 1.372 57.797 56.400 0.040 0.000 0.856 31 E CB -0.382 29.397 29.700 0.132 0.000 0.795 31 E HN 0.170 nan 8.360 nan 0.000 0.504 32 T N 1.496 115.992 114.554 -0.097 0.000 3.135 32 T HA 0.394 4.745 4.350 0.002 0.000 0.357 32 T C -2.487 172.154 174.700 -0.098 0.000 1.112 32 T CA -1.751 60.296 62.100 -0.089 0.000 1.290 32 T CB 1.083 69.924 68.868 -0.044 0.000 1.018 32 T HN -0.197 nan 8.240 nan 0.000 0.527 33 P HA 0.469 nan 4.420 nan 0.000 0.330 33 P C -0.063 177.188 177.300 -0.081 0.000 1.434 33 P CA -0.024 62.997 63.100 -0.132 0.000 0.873 33 P CB 0.341 31.929 31.700 -0.187 0.000 2.146 34 S N -2.602 113.050 115.700 -0.080 0.000 2.570 34 S HA 0.390 4.861 4.470 0.002 0.000 0.286 34 S C -1.478 173.107 174.600 -0.025 0.000 1.143 34 S CA -0.898 57.282 58.200 -0.033 0.000 0.921 34 S CB 0.643 63.837 63.200 -0.010 0.000 1.108 34 S HN 0.228 nan 8.310 nan 0.000 0.456 35 Q N 1.447 121.255 119.800 0.014 0.000 2.345 35 Q HA 0.561 4.903 4.340 0.002 0.000 0.268 35 Q C -0.794 175.267 176.000 0.103 0.000 1.054 35 Q CA -1.102 54.732 55.803 0.052 0.000 0.835 35 Q CB 1.136 29.906 28.738 0.052 0.000 1.339 35 Q HN 0.746 nan 8.270 nan 0.000 0.447 36 N N 1.434 120.238 118.700 0.173 0.000 2.652 36 N HA -0.144 4.597 4.740 0.002 0.000 0.281 36 N C -0.266 175.338 175.510 0.157 0.000 1.084 36 N CA 1.259 54.441 53.050 0.219 0.000 0.775 36 N CB -0.709 37.876 38.487 0.163 0.000 0.923 36 N HN 0.779 nan 8.380 nan 0.000 0.558 37 T N -2.842 111.831 114.554 0.199 0.000 3.186 37 T HA 0.640 4.991 4.350 0.002 0.000 0.257 37 T C 0.595 175.329 174.700 0.055 0.000 1.029 37 T CA 0.288 62.479 62.100 0.151 0.000 0.916 37 T CB 0.521 69.528 68.868 0.232 0.000 1.041 37 T HN 0.594 nan 8.240 nan 0.000 0.562 38 A N 0.740 123.568 122.820 0.015 0.000 2.511 38 A HA 0.726 5.048 4.320 0.002 0.000 0.293 38 A C -1.952 175.185 177.584 -0.744 0.000 1.098 38 A CA -1.191 50.685 52.037 -0.269 0.000 0.643 38 A CB 1.101 19.994 19.000 -0.179 0.000 1.302 38 A HN 0.282 nan 8.150 nan 0.000 0.446 39 Q N -0.334 118.924 119.800 -0.902 0.000 2.345 39 Q HA 0.423 4.764 4.340 0.002 0.000 0.275 39 Q C 0.206 175.734 176.000 -0.786 0.000 1.063 39 Q CA -0.949 54.251 55.803 -1.004 0.000 0.819 39 Q CB 2.224 30.717 28.738 -0.408 0.000 1.356 39 Q HN 0.726 nan 8.270 nan 0.000 0.418 40 L N 2.698 123.532 121.223 -0.649 0.000 1.989 40 L HA -0.174 4.167 4.340 0.002 0.000 0.211 40 L C 1.439 178.312 176.870 0.005 0.000 1.071 40 L CA 2.398 57.177 54.840 -0.102 0.000 0.749 40 L CB -0.421 41.606 42.059 -0.054 0.000 0.890 40 L HN 0.897 nan 8.230 nan 0.000 0.431 41 D N -1.134 119.226 120.400 -0.066 0.000 2.413 41 D HA -0.157 4.484 4.640 0.002 0.000 0.262 41 D C 0.720 176.972 176.300 -0.080 0.000 1.254 41 D CA 0.306 54.275 54.000 -0.052 0.000 0.942 41 D CB -0.142 40.621 40.800 -0.061 0.000 0.937 41 D HN 0.514 nan 8.370 nan 0.000 0.508 42 Q N -0.572 119.187 119.800 -0.069 0.000 2.140 42 Q HA 0.197 4.538 4.340 0.002 0.000 0.227 42 Q C -0.689 175.053 176.000 -0.431 0.000 0.798 42 Q CA -0.092 55.582 55.803 -0.215 0.000 0.987 42 Q CB 0.742 29.321 28.738 -0.265 0.000 1.161 42 Q HN 0.248 nan 8.270 nan 0.000 0.480 43 F N 0.816 120.798 119.950 0.053 0.000 2.547 43 F HA 0.339 4.867 4.527 0.002 0.000 0.316 43 F C -0.173 175.633 175.800 0.010 0.000 1.121 43 F CA -1.258 56.780 58.000 0.063 0.000 0.911 43 F CB 1.628 40.673 39.000 0.075 0.000 1.179 43 F HN -0.294 nan 8.300 nan 0.000 0.443 44 D N 2.599 123.083 120.400 0.141 0.000 2.336 44 D HA 0.193 4.834 4.640 0.002 0.000 0.249 44 D C 0.160 176.519 176.300 0.098 0.000 1.213 44 D CA -0.356 53.689 54.000 0.074 0.000 0.870 44 D CB 0.713 41.526 40.800 0.022 0.000 1.076 44 D HN 0.278 nan 8.370 nan 0.000 0.483 45 R N 3.506 124.052 120.500 0.076 0.000 3.206 45 R HA 0.058 4.399 4.340 0.002 0.000 0.209 45 R C 1.380 177.707 176.300 0.045 0.000 1.632 45 R CA -0.206 55.930 56.100 0.060 0.000 1.234 45 R CB -0.416 29.912 30.300 0.047 0.000 1.270 45 R HN 0.407 nan 8.270 nan 0.000 0.665 46 I N 0.286 120.884 120.570 0.046 0.000 2.039 46 I HA -0.236 3.935 4.170 0.002 0.000 0.233 46 I C 0.898 177.024 176.117 0.016 0.000 1.040 46 I CA 1.676 62.995 61.300 0.032 0.000 1.308 46 I CB -0.599 37.418 38.000 0.028 0.000 1.035 46 I HN 0.386 nan 8.210 nan 0.000 0.392 47 K N -0.698 119.699 120.400 -0.005 0.000 2.551 47 K HA 0.283 4.604 4.320 0.002 0.000 0.269 47 K C -1.060 175.550 176.600 0.017 0.000 0.949 47 K CA -0.432 55.865 56.287 0.017 0.000 0.849 47 K CB 1.984 34.496 32.500 0.021 0.000 1.411 47 K HN -0.053 nan 8.250 nan 0.000 0.432 48 T N 4.019 118.613 114.554 0.067 0.000 2.743 48 T HA 0.094 4.445 4.350 0.002 0.000 0.290 48 T C 1.157 175.921 174.700 0.107 0.000 0.908 48 T CA -0.277 61.859 62.100 0.060 0.000 1.092 48 T CB 0.272 69.190 68.868 0.084 0.000 0.882 48 T HN 0.326 nan 8.240 nan 0.000 0.531 49 L N 3.084 124.317 121.223 0.017 0.000 2.179 49 L HA 0.311 4.652 4.340 0.002 0.000 0.208 49 L C 1.492 178.385 176.870 0.040 0.000 1.096 49 L CA 0.983 55.871 54.840 0.080 0.000 0.779 49 L CB -0.759 41.258 42.059 -0.069 0.000 0.922 49 L HN 0.794 nan 8.230 nan 0.000 0.443 50 G N -1.836 106.788 108.800 -0.294 0.000 2.702 50 G HA2 0.494 4.455 3.960 0.002 0.000 0.296 50 G HA3 0.494 4.455 3.960 0.002 0.000 0.296 50 G C -1.118 173.481 174.900 -0.502 0.000 1.463 50 G CA -0.185 44.531 45.100 -0.639 0.000 0.890 50 G HN -0.050 nan 8.290 nan 0.000 0.534 51 T N -0.535 113.677 114.554 -0.570 0.000 2.824 51 T HA 0.787 5.138 4.350 0.002 0.000 0.280 51 T C 0.813 175.429 174.700 -0.140 0.000 0.995 51 T CA 0.157 62.109 62.100 -0.246 0.000 1.009 51 T CB 2.122 70.904 68.868 -0.144 0.000 0.955 51 T HN 1.040 nan 8.240 nan 0.000 0.452 52 G N 0.392 109.138 108.800 -0.089 0.000 3.271 52 G HA2 0.461 4.422 3.960 0.002 0.000 0.174 52 G HA3 0.461 4.422 3.960 0.002 0.000 0.174 52 G C 0.762 175.603 174.900 -0.100 0.000 1.385 52 G CA 0.128 45.172 45.100 -0.094 0.000 0.979 52 G HN 0.728 nan 8.290 nan 0.000 0.610 53 S N -1.810 113.780 115.700 -0.184 0.000 2.665 53 S HA 0.304 4.775 4.470 0.002 0.000 0.240 53 S C 1.518 176.061 174.600 -0.095 0.000 1.081 53 S CA -0.106 57.953 58.200 -0.235 0.000 0.887 53 S CB -0.124 62.779 63.200 -0.496 0.000 0.805 53 S HN 0.344 nan 8.310 nan 0.000 0.486 54 F N 1.142 121.096 119.950 0.007 0.000 2.721 54 F HA 0.458 4.986 4.527 0.002 0.000 0.301 54 F C 1.462 177.243 175.800 -0.031 0.000 1.096 54 F CA -0.094 57.899 58.000 -0.012 0.000 1.308 54 F CB 1.092 40.083 39.000 -0.015 0.000 1.086 54 F HN 0.438 nan 8.300 nan 0.000 0.587 55 G N 0.832 109.703 108.800 0.118 0.000 2.565 55 G HA2 0.483 4.444 3.960 0.002 0.000 0.142 55 G HA3 0.483 4.444 3.960 0.002 0.000 0.142 55 G C -1.493 173.416 174.900 0.015 0.000 1.181 55 G CA -0.872 44.264 45.100 0.060 0.000 1.066 55 G HN 0.069 nan 8.290 nan 0.000 0.530 56 R N -1.445 119.061 120.500 0.009 0.000 2.690 56 R HA 0.622 4.963 4.340 0.002 0.000 0.269 56 R C -2.068 174.226 176.300 -0.009 0.000 1.037 56 R CA -0.784 55.299 56.100 -0.027 0.000 0.877 56 R CB 1.485 31.767 30.300 -0.029 0.000 1.255 56 R HN 0.562 nan 8.270 nan 0.000 0.467 57 V N 2.636 122.530 119.914 -0.033 0.000 2.357 57 V HA 0.448 4.569 4.120 0.002 0.000 0.284 57 V C -0.023 176.062 176.094 -0.015 0.000 1.018 57 V CA -0.521 61.779 62.300 0.001 0.000 0.841 57 V CB 1.280 33.121 31.823 0.029 0.000 0.991 57 V HN 0.629 nan 8.190 nan 0.000 0.437 58 M N 4.811 124.409 119.600 -0.003 0.000 2.436 58 M HA 0.521 5.002 4.480 0.002 0.000 0.331 58 M C -0.497 175.775 176.300 -0.047 0.000 1.135 58 M CA -0.617 54.673 55.300 -0.017 0.000 0.987 58 M CB 2.322 34.926 32.600 0.007 0.000 1.687 58 M HN 0.454 nan 8.290 nan 0.000 0.445 59 L N 3.647 124.802 121.223 -0.112 0.000 2.426 59 L HA 0.534 4.875 4.340 0.002 0.000 0.271 59 L C -0.714 176.121 176.870 -0.058 0.000 1.169 59 L CA -0.380 54.325 54.840 -0.225 0.000 0.836 59 L CB 0.737 42.581 42.059 -0.359 0.000 1.112 59 L HN 0.691 nan 8.230 nan 0.000 0.465 60 V N 0.289 120.214 119.914 0.019 0.000 3.114 60 V HA 0.892 5.013 4.120 0.002 0.000 0.308 60 V C -0.656 175.552 176.094 0.190 0.000 1.168 60 V CA -0.729 61.658 62.300 0.145 0.000 1.015 60 V CB 1.514 33.450 31.823 0.187 0.000 1.050 60 V HN 0.798 nan 8.190 nan 0.000 0.433 61 K N 0.521 121.015 120.400 0.155 0.000 2.541 61 K HA 0.631 4.952 4.320 0.002 0.000 0.250 61 K C -0.853 175.770 176.600 0.040 0.000 0.950 61 K CA -0.800 55.440 56.287 -0.078 0.000 0.805 61 K CB 1.156 33.471 32.500 -0.308 0.000 1.166 61 K HN 1.464 nan 8.250 nan 0.000 0.430 62 H N 1.973 120.966 119.070 -0.127 0.000 2.929 62 H HA 0.173 4.730 4.556 0.002 0.000 0.317 62 H C 1.075 176.197 175.328 -0.343 0.000 1.031 62 H CA 0.503 56.245 56.048 -0.510 0.000 1.466 62 H CB 1.107 30.562 29.762 -0.511 0.000 1.482 62 H HN 0.745 nan 8.280 nan 0.000 0.561 63 K N 3.344 123.411 120.400 -0.555 0.000 2.032 63 K HA -0.202 4.119 4.320 0.002 0.000 0.209 63 K C 2.211 178.489 176.600 -0.537 0.000 1.048 63 K CA 1.913 57.931 56.287 -0.449 0.000 0.927 63 K CB 0.120 32.409 32.500 -0.352 0.000 0.712 63 K HN 0.808 nan 8.250 nan 0.000 0.441 64 E N 0.464 120.103 120.200 -0.936 0.000 2.230 64 E HA 0.014 4.365 4.350 0.002 0.000 0.192 64 E C 1.955 178.329 176.600 -0.376 0.000 0.987 64 E CA 1.316 57.353 56.400 -0.605 0.000 0.841 64 E CB -0.657 28.719 29.700 -0.540 0.000 0.783 64 E HN 0.509 nan 8.360 nan 0.000 0.481 65 S N -0.929 114.560 115.700 -0.351 0.000 2.483 65 S HA 0.440 4.911 4.470 0.002 0.000 0.221 65 S C 2.171 176.724 174.600 -0.078 0.000 1.030 65 S CA 1.138 59.325 58.200 -0.021 0.000 0.925 65 S CB 0.089 63.445 63.200 0.260 0.000 0.795 65 S HN 1.554 nan 8.310 nan 0.000 0.511 66 G N 1.215 109.920 108.800 -0.158 0.000 2.179 66 G HA2 -0.212 3.749 3.960 0.002 0.000 0.257 66 G HA3 -0.212 3.749 3.960 0.002 0.000 0.257 66 G C -0.076 174.682 174.900 -0.238 0.000 1.010 66 G CA 0.202 45.191 45.100 -0.185 0.000 0.736 66 G HN 0.519 nan 8.290 nan 0.000 0.513 67 N N 0.198 118.780 118.700 -0.197 0.000 2.443 67 N HA 0.379 5.120 4.740 0.002 0.000 0.295 67 N C -0.392 174.834 175.510 -0.474 0.000 1.076 67 N CA -0.376 52.495 53.050 -0.298 0.000 0.919 67 N CB 0.598 38.954 38.487 -0.218 0.000 1.176 67 N HN 0.260 nan 8.380 nan 0.000 0.487 68 H N 2.221 121.090 119.070 -0.334 0.000 2.473 68 H HA 0.345 4.902 4.556 0.002 0.000 0.327 68 H C -0.597 174.473 175.328 -0.430 0.000 1.105 68 H CA 0.240 56.122 56.048 -0.278 0.000 1.280 68 H CB 0.919 30.571 29.762 -0.183 0.000 1.450 68 H HN 0.538 nan 8.280 nan 0.000 0.492 69 Y N -0.770 119.642 120.300 0.186 0.000 2.625 69 Y HA 0.453 5.004 4.550 0.002 0.000 0.338 69 Y C -0.378 175.554 175.900 0.054 0.000 1.123 69 Y CA -1.355 56.844 58.100 0.165 0.000 1.046 69 Y CB 1.683 40.244 38.460 0.169 0.000 1.299 69 Y HN 0.653 nan 8.280 nan 0.000 0.464 70 A N 2.294 125.297 122.820 0.304 0.000 2.274 70 A HA 0.672 4.993 4.320 0.002 0.000 0.309 70 A C -0.903 176.742 177.584 0.101 0.000 1.226 70 A CA -0.500 51.643 52.037 0.176 0.000 0.853 70 A CB 0.496 19.652 19.000 0.260 0.000 1.146 70 A HN 0.748 nan 8.150 nan 0.000 0.518 71 M N 3.346 122.973 119.600 0.044 0.000 2.125 71 M HA 0.330 4.811 4.480 0.002 0.000 0.321 71 M C -0.452 175.869 176.300 0.035 0.000 0.983 71 M CA -0.339 54.967 55.300 0.009 0.000 0.934 71 M CB 0.908 33.482 32.600 -0.043 0.000 1.542 71 M HN 0.715 nan 8.290 nan 0.000 0.424 72 K N 5.645 126.072 120.400 0.045 0.000 2.201 72 K HA 0.566 4.887 4.320 0.002 0.000 0.278 72 K C -1.382 175.256 176.600 0.064 0.000 1.027 72 K CA -0.377 55.942 56.287 0.052 0.000 0.909 72 K CB 0.831 33.367 32.500 0.059 0.000 1.062 72 K HN 0.705 nan 8.250 nan 0.000 0.465 73 I N 5.016 125.624 120.570 0.063 0.000 2.441 73 I HA 0.334 4.505 4.170 0.002 0.000 0.295 73 I C -1.028 175.063 176.117 -0.042 0.000 0.994 73 I CA -1.185 60.146 61.300 0.051 0.000 1.144 73 I CB 1.438 39.527 38.000 0.149 0.000 1.314 73 I HN 0.371 nan 8.210 nan 0.000 0.445 74 L N 4.489 125.595 121.223 -0.196 0.000 2.406 74 L HA 0.312 4.653 4.340 0.002 0.000 0.272 74 L C -0.562 176.140 176.870 -0.280 0.000 0.980 74 L CA -0.327 54.410 54.840 -0.171 0.000 0.831 74 L CB 1.684 43.629 42.059 -0.189 0.000 1.253 74 L HN 0.457 nan 8.230 nan 0.000 0.406 75 D N 2.620 122.927 120.400 -0.155 0.000 2.383 75 D HA 0.105 4.746 4.640 0.002 0.000 0.245 75 D C 1.057 177.202 176.300 -0.258 0.000 1.263 75 D CA 0.086 53.982 54.000 -0.173 0.000 0.936 75 D CB 0.712 41.475 40.800 -0.061 0.000 1.053 75 D HN 0.421 nan 8.370 nan 0.000 0.507 76 K N 2.109 122.282 120.400 -0.377 0.000 2.071 76 K HA -0.337 3.984 4.320 0.002 0.000 0.217 76 K C 1.787 178.316 176.600 -0.118 0.000 1.054 76 K CA 1.639 57.683 56.287 -0.405 0.000 0.937 76 K CB -0.057 32.179 32.500 -0.440 0.000 0.719 76 K HN 0.584 nan 8.250 nan 0.000 0.454 77 Q N 0.560 120.309 119.800 -0.086 0.000 2.077 77 Q HA -0.205 4.136 4.340 0.002 0.000 0.206 77 Q C 2.237 178.200 176.000 -0.061 0.000 0.989 77 Q CA 1.655 57.436 55.803 -0.038 0.000 0.853 77 Q CB -0.060 28.662 28.738 -0.028 0.000 0.907 77 Q HN 0.253 nan 8.270 nan 0.000 0.418 78 K N -0.029 120.316 120.400 -0.091 0.000 2.002 78 K HA -0.152 4.169 4.320 0.002 0.000 0.209 78 K C 2.033 178.465 176.600 -0.280 0.000 1.048 78 K CA 1.311 57.549 56.287 -0.082 0.000 0.930 78 K CB -0.048 32.465 32.500 0.022 0.000 0.714 78 K HN 0.034 nan 8.250 nan 0.000 0.438 79 V N 1.061 120.642 119.914 -0.555 0.000 2.220 79 V HA -0.327 3.794 4.120 0.002 0.000 0.250 79 V C 2.398 178.295 176.094 -0.328 0.000 1.056 79 V CA 2.098 63.890 62.300 -0.846 0.000 1.016 79 V CB -0.578 30.981 31.823 -0.441 0.000 0.639 79 V HN 0.167 nan 8.190 nan 0.000 0.446 80 V N 0.197 120.050 119.914 -0.102 0.000 2.282 80 V HA -0.312 3.809 4.120 0.002 0.000 0.249 80 V C 2.922 178.981 176.094 -0.057 0.000 1.057 80 V CA 2.894 65.164 62.300 -0.051 0.000 1.032 80 V CB -1.445 30.380 31.823 0.003 0.000 0.645 80 V HN 0.719 nan 8.190 nan 0.000 0.447 81 K N 0.188 120.557 120.400 -0.052 0.000 2.001 81 K HA -0.161 4.160 4.320 0.002 0.000 0.214 81 K C 2.216 178.818 176.600 0.004 0.000 1.050 81 K CA 2.628 58.905 56.287 -0.015 0.000 0.934 81 K CB -1.723 30.778 32.500 0.003 0.000 0.718 81 K HN 0.717 nan 8.250 nan 0.000 0.443 82 L N -1.242 119.989 121.223 0.014 0.000 2.552 82 L HA 0.532 4.873 4.340 0.002 0.000 0.227 82 L C 2.451 179.351 176.870 0.050 0.000 1.146 82 L CA 2.552 57.445 54.840 0.088 0.000 0.858 82 L CB -2.102 40.133 42.059 0.295 0.000 0.969 82 L HN 1.405 nan 8.230 nan 0.000 0.451 83 K N -0.870 119.523 120.400 -0.012 0.000 3.407 83 K HA -0.297 4.024 4.320 0.002 0.000 0.312 83 K C 0.916 177.516 176.600 -0.000 0.000 1.302 83 K CA 1.502 57.780 56.287 -0.014 0.000 0.931 83 K CB -2.894 29.606 32.500 0.000 0.000 1.257 83 K HN 0.954 nan 8.250 nan 0.000 0.454 84 Q N -0.314 119.493 119.800 0.013 0.000 2.412 84 Q HA 0.402 4.743 4.340 0.002 0.000 0.298 84 Q C 1.399 177.436 176.000 0.062 0.000 0.938 84 Q CA 0.337 56.161 55.803 0.036 0.000 0.968 84 Q CB -0.475 28.405 28.738 0.237 0.000 1.187 84 Q HN 0.828 nan 8.270 nan 0.000 0.421 85 I N -0.602 119.985 120.570 0.028 0.000 2.546 85 I HA -0.222 3.949 4.170 0.002 0.000 0.255 85 I C 1.299 177.497 176.117 0.135 0.000 1.163 85 I CA 1.151 62.478 61.300 0.045 0.000 1.457 85 I CB 0.361 38.279 38.000 -0.135 0.000 1.092 85 I HN 0.355 nan 8.210 nan 0.000 0.434 86 E N 0.052 120.360 120.200 0.180 0.000 2.028 86 E HA -0.223 4.128 4.350 0.002 0.000 0.190 86 E C 2.003 178.803 176.600 0.333 0.000 0.984 86 E CA 1.363 57.900 56.400 0.227 0.000 0.800 86 E CB -0.382 29.448 29.700 0.217 0.000 0.758 86 E HN 0.689 nan 8.360 nan 0.000 0.448 87 H N 0.428 119.620 119.070 0.203 0.000 2.387 87 H HA -0.091 4.466 4.556 0.002 0.000 0.299 87 H C 2.254 177.761 175.328 0.298 0.000 1.099 87 H CA 1.329 57.536 56.048 0.264 0.000 1.315 87 H CB -0.121 29.837 29.762 0.328 0.000 1.380 87 H HN 0.140 nan 8.280 nan 0.000 0.513 88 T N 1.532 116.354 114.554 0.447 0.000 2.635 88 T HA -0.182 4.169 4.350 0.002 0.000 0.267 88 T C 2.308 177.259 174.700 0.419 0.000 1.040 88 T CA 1.259 63.598 62.100 0.398 0.000 1.156 88 T CB -0.463 68.613 68.868 0.347 0.000 0.863 88 T HN 0.143 nan 8.240 nan 0.000 0.430 89 L N 0.813 122.270 121.223 0.391 0.000 2.083 89 L HA -0.073 4.268 4.340 0.002 0.000 0.209 89 L C 2.436 179.447 176.870 0.235 0.000 1.083 89 L CA 1.393 56.442 54.840 0.348 0.000 0.752 89 L CB -0.600 41.611 42.059 0.253 0.000 0.899 89 L HN 0.340 nan 8.230 nan 0.000 0.433 90 N N -0.821 118.031 118.700 0.254 0.000 2.120 90 N HA -0.242 4.499 4.740 0.002 0.000 0.188 90 N C 1.784 177.472 175.510 0.297 0.000 1.024 90 N CA 1.042 54.248 53.050 0.260 0.000 0.852 90 N CB -0.017 38.619 38.487 0.248 0.000 1.003 90 N HN 0.377 nan 8.380 nan 0.000 0.424 91 E N 1.801 122.196 120.200 0.326 0.000 2.049 91 E HA -0.277 4.074 4.350 0.002 0.000 0.198 91 E C 1.980 178.725 176.600 0.242 0.000 1.007 91 E CA 1.277 57.890 56.400 0.354 0.000 0.809 91 E CB 0.075 29.982 29.700 0.345 0.000 0.749 91 E HN 0.184 nan 8.360 nan 0.000 0.450 92 K N 0.634 121.126 120.400 0.153 0.000 1.969 92 K HA -0.243 4.078 4.320 0.002 0.000 0.216 92 K C 2.484 179.040 176.600 -0.073 0.000 1.048 92 K CA 1.708 57.956 56.287 -0.064 0.000 0.948 92 K CB -0.307 31.938 32.500 -0.425 0.000 0.726 92 K HN 0.012 nan 8.250 nan 0.000 0.442 93 R N 0.605 121.063 120.500 -0.071 0.000 2.103 93 R HA -0.140 4.201 4.340 0.002 0.000 0.242 93 R C 2.351 178.710 176.300 0.099 0.000 1.142 93 R CA 1.844 57.882 56.100 -0.103 0.000 0.960 93 R CB -0.276 29.872 30.300 -0.255 0.000 0.858 93 R HN 0.347 nan 8.270 nan 0.000 0.439 94 I N 0.326 121.078 120.570 0.304 0.000 2.233 94 I HA -0.266 3.905 4.170 0.002 0.000 0.243 94 I C 2.314 178.666 176.117 0.393 0.000 1.093 94 I CA 0.544 62.173 61.300 0.550 0.000 1.380 94 I CB -0.246 38.125 38.000 0.619 0.000 1.067 94 I HN 0.210 nan 8.210 nan 0.000 0.413 95 L N 1.443 122.759 121.223 0.155 0.000 2.012 95 L HA -0.250 4.091 4.340 0.002 0.000 0.210 95 L C 2.525 179.336 176.870 -0.098 0.000 1.073 95 L CA 2.103 56.796 54.840 -0.245 0.000 0.748 95 L CB -0.747 41.086 42.059 -0.377 0.000 0.891 95 L HN 0.382 nan 8.230 nan 0.000 0.431 96 Q N -0.779 118.996 119.800 -0.041 0.000 2.500 96 Q HA 0.022 4.363 4.340 0.002 0.000 0.213 96 Q C 1.457 177.486 176.000 0.048 0.000 0.974 96 Q CA 1.422 57.200 55.803 -0.042 0.000 0.918 96 Q CB -0.660 28.025 28.738 -0.088 0.000 0.980 96 Q HN 0.436 nan 8.270 nan 0.000 0.505 97 A N 0.205 123.135 122.820 0.183 0.000 2.303 97 A HA 0.412 4.733 4.320 0.002 0.000 0.217 97 A C 0.585 178.469 177.584 0.499 0.000 1.205 97 A CA 0.206 52.444 52.037 0.334 0.000 0.875 97 A CB 0.334 19.606 19.000 0.453 0.000 0.910 97 A HN 0.338 nan 8.150 nan 0.000 0.501 98 V N -1.699 118.430 119.914 0.358 0.000 2.850 98 V HA 0.589 4.710 4.120 0.002 0.000 0.315 98 V C -0.570 175.639 176.094 0.192 0.000 1.064 98 V CA -1.097 61.420 62.300 0.361 0.000 0.979 98 V CB 1.662 33.720 31.823 0.391 0.000 1.039 98 V HN 0.335 nan 8.190 nan 0.000 0.452 99 N N 1.577 120.379 118.700 0.169 0.000 2.533 99 N HA 0.551 5.292 4.740 0.002 0.000 0.289 99 N C -2.403 173.062 175.510 -0.076 0.000 1.103 99 N CA -0.297 52.774 53.050 0.035 0.000 0.877 99 N CB 1.910 40.429 38.487 0.054 0.000 1.419 99 N HN 0.737 nan 8.380 nan 0.000 0.517 100 F N 4.293 124.033 119.950 -0.351 0.000 2.635 100 F HA 0.413 4.941 4.527 0.001 0.000 0.314 100 F C -2.046 173.484 175.800 -0.450 0.000 1.119 100 F CA -1.555 56.151 58.000 -0.489 0.000 1.000 100 F CB 2.050 40.639 39.000 -0.685 0.000 1.278 100 F HN 0.337 nan 8.300 nan 0.000 0.446 101 P HA -0.198 nan 4.420 nan 0.000 0.218 101 P C 0.550 177.312 177.300 -0.896 0.000 1.150 101 P CA 1.874 64.260 63.100 -1.190 0.000 0.841 101 P CB -0.033 30.501 31.700 -1.943 0.000 0.784 102 F N -2.790 117.059 119.950 -0.167 0.000 2.661 102 F HA 0.267 4.795 4.527 0.001 0.000 0.306 102 F C 0.849 176.679 175.800 0.049 0.000 1.094 102 F CA -0.647 57.347 58.000 -0.010 0.000 1.254 102 F CB -0.449 38.578 39.000 0.046 0.000 1.040 102 F HN -0.211 nan 8.300 nan 0.000 0.562 103 L N 0.970 122.271 121.223 0.129 0.000 2.282 103 L HA 0.384 4.725 4.340 0.002 0.000 0.288 103 L C 0.144 177.032 176.870 0.030 0.000 1.033 103 L CA -0.861 54.054 54.840 0.126 0.000 0.807 103 L CB 1.870 44.023 42.059 0.156 0.000 1.209 103 L HN -0.221 nan 8.230 nan 0.000 0.423 104 V N 5.093 125.026 119.914 0.031 0.000 2.673 104 V HA 0.025 4.146 4.120 0.002 0.000 0.303 104 V C 0.291 176.343 176.094 -0.071 0.000 1.046 104 V CA 0.058 62.356 62.300 -0.002 0.000 1.126 104 V CB 0.874 32.716 31.823 0.032 0.000 0.934 104 V HN 0.699 nan 8.190 nan 0.000 0.487 105 K N 5.301 125.664 120.400 -0.063 0.000 2.110 105 K HA 0.548 4.869 4.320 0.002 0.000 0.263 105 K C -0.828 175.692 176.600 -0.133 0.000 0.975 105 K CA -0.623 55.603 56.287 -0.103 0.000 0.895 105 K CB 1.720 34.164 32.500 -0.093 0.000 1.060 105 K HN 0.571 nan 8.250 nan 0.000 0.448 106 L N 2.030 123.146 121.223 -0.178 0.000 2.317 106 L HA 0.195 4.536 4.340 0.002 0.000 0.281 106 L C 0.643 177.305 176.870 -0.346 0.000 1.024 106 L CA 0.235 54.944 54.840 -0.219 0.000 0.810 106 L CB 1.184 43.134 42.059 -0.182 0.000 1.240 106 L HN 0.625 nan 8.230 nan 0.000 0.427 107 E N 4.005 123.860 120.200 -0.574 0.000 2.162 107 E HA 0.188 4.539 4.350 0.002 0.000 0.193 107 E C -0.666 175.168 176.600 -1.277 0.000 0.953 107 E CA 0.835 56.547 56.400 -1.147 0.000 0.849 107 E CB 0.394 28.981 29.700 -1.856 0.000 0.810 107 E HN 0.527 nan 8.360 nan 0.000 0.470 108 F N -0.991 118.874 119.950 -0.141 0.000 3.250 108 F HA 0.497 5.025 4.527 0.002 0.000 0.326 108 F C -0.570 175.205 175.800 -0.041 0.000 1.154 108 F CA -1.542 56.425 58.000 -0.056 0.000 0.870 108 F CB 0.547 39.556 39.000 0.014 0.000 1.476 108 F HN -0.167 nan 8.300 nan 0.000 0.491 109 S N -0.201 115.686 115.700 0.312 0.000 2.615 109 S HA 0.909 5.380 4.470 0.002 0.000 0.268 109 S C -1.554 173.251 174.600 0.342 0.000 1.146 109 S CA -0.747 57.550 58.200 0.161 0.000 0.818 109 S CB 2.566 65.744 63.200 -0.036 0.000 1.111 109 S HN 1.815 nan 8.310 nan 0.000 0.465 110 F N -3.108 117.013 119.950 0.285 0.000 2.944 110 F HA 0.923 5.451 4.527 0.002 0.000 0.324 110 F C -0.932 175.046 175.800 0.297 0.000 1.151 110 F CA -0.515 57.644 58.000 0.265 0.000 0.883 110 F CB 0.244 39.358 39.000 0.190 0.000 1.341 110 F HN 1.064 nan 8.300 nan 0.000 0.456 111 K N -0.088 120.568 120.400 0.427 0.000 2.495 111 K HA 0.868 5.189 4.320 0.002 0.000 0.268 111 K C -1.790 174.962 176.600 0.254 0.000 1.008 111 K CA -0.112 56.253 56.287 0.131 0.000 0.882 111 K CB 1.492 33.950 32.500 -0.068 0.000 1.443 111 K HN 1.245 nan 8.250 nan 0.000 0.447 112 D N -1.837 118.629 120.400 0.111 0.000 2.867 112 D HA 0.310 4.951 4.640 0.002 0.000 0.308 112 D C 0.363 176.681 176.300 0.029 0.000 1.202 112 D CA -0.479 53.607 54.000 0.143 0.000 1.035 112 D CB 0.322 41.279 40.800 0.262 0.000 1.427 112 D HN 0.270 nan 8.370 nan 0.000 0.570 113 N N -1.134 117.592 118.700 0.044 0.000 2.348 113 N HA -0.054 4.687 4.740 0.002 0.000 0.185 113 N C 0.823 176.317 175.510 -0.026 0.000 1.019 113 N CA 1.263 54.321 53.050 0.013 0.000 0.880 113 N CB 0.013 38.517 38.487 0.028 0.000 0.965 113 N HN 0.344 nan 8.380 nan 0.000 0.437 114 S N -1.267 114.406 115.700 -0.045 0.000 2.727 114 S HA 0.262 4.733 4.470 0.002 0.000 0.249 114 S C 0.021 174.488 174.600 -0.223 0.000 1.079 114 S CA -0.425 57.719 58.200 -0.093 0.000 0.912 114 S CB 0.736 63.917 63.200 -0.032 0.000 0.861 114 S HN 0.231 nan 8.310 nan 0.000 0.484 115 N N 0.734 119.251 118.700 -0.306 0.000 2.381 115 N HA 0.517 5.258 4.740 0.002 0.000 0.294 115 N C -1.432 173.443 175.510 -1.059 0.000 1.216 115 N CA -0.437 52.222 53.050 -0.653 0.000 0.803 115 N CB 1.357 39.458 38.487 -0.644 0.000 1.372 115 N HN 0.079 nan 8.380 nan 0.000 0.500 116 L N 1.833 122.354 121.223 -1.170 0.000 2.313 116 L HA 0.441 4.782 4.340 0.002 0.000 0.283 116 L C -1.223 175.035 176.870 -1.021 0.000 1.013 116 L CA -0.719 53.401 54.840 -1.201 0.000 0.816 116 L CB 0.596 41.821 42.059 -1.389 0.000 1.236 116 L HN 0.402 nan 8.230 nan 0.000 0.419 117 Y N 3.459 123.506 120.300 -0.422 0.000 2.341 117 Y HA 0.550 5.101 4.550 0.002 0.000 0.338 117 Y C 0.042 175.760 175.900 -0.304 0.000 0.965 117 Y CA -0.847 56.944 58.100 -0.515 0.000 1.108 117 Y CB 1.746 39.477 38.460 -1.214 0.000 1.180 117 Y HN 0.409 nan 8.280 nan 0.000 0.458 118 M N 4.037 123.632 119.600 -0.008 0.000 2.181 118 M HA 0.473 4.954 4.480 0.002 0.000 0.323 118 M C -1.220 175.062 176.300 -0.030 0.000 1.004 118 M CA -0.846 54.459 55.300 0.009 0.000 0.941 118 M CB 1.854 34.492 32.600 0.063 0.000 1.579 118 M HN 0.295 nan 8.290 nan 0.000 0.427 119 V N 5.228 125.122 119.914 -0.033 0.000 2.294 119 V HA 0.410 4.531 4.120 0.002 0.000 0.272 119 V C 0.034 176.050 176.094 -0.130 0.000 1.027 119 V CA -0.231 62.034 62.300 -0.057 0.000 0.823 119 V CB 0.916 32.746 31.823 0.012 0.000 1.030 119 V HN 0.894 nan 8.190 nan 0.000 0.457 120 M N 2.730 122.299 119.600 -0.052 0.000 2.444 120 M HA 0.473 4.954 4.480 0.002 0.000 0.319 120 M C 0.392 176.740 176.300 0.079 0.000 1.183 120 M CA -0.470 54.810 55.300 -0.033 0.000 1.032 120 M CB 1.219 33.842 32.600 0.037 0.000 1.569 120 M HN 0.483 nan 8.290 nan 0.000 0.468 121 E N 0.455 120.713 120.200 0.096 0.000 2.422 121 E HA -0.002 4.349 4.350 0.002 0.000 0.260 121 E C -1.435 175.378 176.600 0.355 0.000 1.108 121 E CA 0.174 56.753 56.400 0.298 0.000 0.943 121 E CB 0.628 30.433 29.700 0.175 0.000 0.961 121 E HN 0.489 nan 8.360 nan 0.000 0.443 122 Y N 1.110 121.559 120.300 0.248 0.000 2.323 122 Y HA 0.305 4.857 4.550 0.002 0.000 0.331 122 Y C -0.681 175.308 175.900 0.149 0.000 1.092 122 Y CA -0.892 57.307 58.100 0.165 0.000 1.150 122 Y CB 0.873 39.407 38.460 0.124 0.000 1.200 122 Y HN 0.136 nan 8.280 nan 0.000 0.472 123 V N 7.481 127.173 119.914 -0.370 0.000 2.276 123 V HA 0.257 4.378 4.120 0.002 0.000 0.268 123 V C 0.709 176.536 176.094 -0.444 0.000 1.032 123 V CA -0.024 62.111 62.300 -0.275 0.000 0.810 123 V CB 0.424 32.238 31.823 -0.015 0.000 1.060 123 V HN 1.041 nan 8.190 nan 0.000 0.446 124 A N 3.074 125.517 122.820 -0.629 0.000 2.234 124 A HA -0.018 4.303 4.320 0.002 0.000 0.216 124 A C 2.182 179.857 177.584 0.151 0.000 1.167 124 A CA 1.609 53.495 52.037 -0.252 0.000 0.698 124 A CB -0.303 18.666 19.000 -0.051 0.000 0.779 124 A HN 0.892 nan 8.150 nan 0.000 0.475 125 G N -0.836 108.004 108.800 0.066 0.000 2.422 125 G HA2 0.357 4.318 3.960 0.002 0.000 0.218 125 G HA3 0.357 4.318 3.960 0.002 0.000 0.218 125 G C 1.091 176.033 174.900 0.071 0.000 1.140 125 G CA 0.672 45.818 45.100 0.076 0.000 0.775 125 G HN 1.752 nan 8.290 nan 0.000 0.545 126 G N -0.645 108.085 108.800 -0.117 0.000 2.710 126 G HA2 -0.082 3.879 3.960 0.002 0.000 0.668 126 G HA3 -0.082 3.879 3.960 0.002 0.000 0.668 126 G C -0.574 174.218 174.900 -0.180 0.000 1.320 126 G CA -0.359 44.375 45.100 -0.610 0.000 0.860 126 G HN 0.509 nan 8.290 nan 0.000 0.538 127 E N -0.014 120.094 120.200 -0.153 0.000 2.331 127 E HA 0.389 4.740 4.350 0.002 0.000 0.272 127 E C 1.683 178.404 176.600 0.201 0.000 1.036 127 E CA -0.172 56.261 56.400 0.055 0.000 0.864 127 E CB 1.257 31.021 29.700 0.107 0.000 1.035 127 E HN 0.625 nan 8.360 nan 0.000 0.408 128 M N 3.189 122.877 119.600 0.146 0.000 2.346 128 M HA -0.177 4.304 4.480 0.002 0.000 0.263 128 M C 1.410 177.900 176.300 0.317 0.000 1.064 128 M CA 1.532 56.937 55.300 0.175 0.000 1.083 128 M CB -0.084 32.535 32.600 0.033 0.000 1.399 128 M HN 0.700 nan 8.290 nan 0.000 0.435 129 F N 0.523 120.545 119.950 0.119 0.000 2.171 129 F HA -0.188 4.340 4.527 0.002 0.000 0.300 129 F C 2.110 177.945 175.800 0.058 0.000 1.090 129 F CA 1.971 60.026 58.000 0.092 0.000 1.293 129 F CB -0.186 38.853 39.000 0.065 0.000 1.013 129 F HN 0.170 nan 8.300 nan 0.000 0.486 130 S N -0.827 114.962 115.700 0.149 0.000 2.383 130 S HA -0.197 4.274 4.470 0.002 0.000 0.227 130 S C 1.493 175.943 174.600 -0.250 0.000 1.026 130 S CA 1.567 59.705 58.200 -0.103 0.000 0.981 130 S CB -0.535 62.539 63.200 -0.211 0.000 0.818 130 S HN 0.555 nan 8.310 nan 0.000 0.472 131 H N 0.455 119.519 119.070 -0.010 0.000 2.399 131 H HA 0.208 4.766 4.556 0.002 0.000 0.300 131 H C 1.967 177.292 175.328 -0.005 0.000 1.048 131 H CA 0.712 56.745 56.048 -0.023 0.000 1.370 131 H CB -0.462 29.243 29.762 -0.095 0.000 1.428 131 H HN 0.159 nan 8.280 nan 0.000 0.534 132 L N 0.790 122.128 121.223 0.192 0.000 2.042 132 L HA -0.140 4.201 4.340 0.002 0.000 0.210 132 L C 1.929 178.601 176.870 -0.329 0.000 1.076 132 L CA 1.695 56.450 54.840 -0.142 0.000 0.749 132 L CB -0.219 41.798 42.059 -0.068 0.000 0.893 132 L HN 0.046 nan 8.230 nan 0.000 0.432 133 R N -0.467 119.823 120.500 -0.350 0.000 2.115 133 R HA -0.074 4.267 4.340 0.002 0.000 0.230 133 R C 2.402 178.555 176.300 -0.246 0.000 1.111 133 R CA 1.212 57.080 56.100 -0.385 0.000 0.976 133 R CB -0.634 29.323 30.300 -0.572 0.000 0.870 133 R HN 0.485 nan 8.270 nan 0.000 0.445 134 R N 0.457 120.844 120.500 -0.189 0.000 2.080 134 R HA 0.111 4.452 4.340 0.002 0.000 0.222 134 R C 1.844 178.092 176.300 -0.087 0.000 1.107 134 R CA 0.739 56.767 56.100 -0.120 0.000 0.980 134 R CB 0.034 30.274 30.300 -0.099 0.000 0.879 134 R HN 0.091 nan 8.270 nan 0.000 0.439 135 I N 0.496 121.017 120.570 -0.082 0.000 3.564 135 I HA 0.057 4.228 4.170 0.002 0.000 0.294 135 I C 1.491 177.523 176.117 -0.142 0.000 1.289 135 I CA 0.638 61.906 61.300 -0.055 0.000 1.325 135 I CB 0.125 38.151 38.000 0.042 0.000 1.039 135 I HN 0.554 nan 8.210 nan 0.000 0.474 136 G N 2.526 111.206 108.800 -0.199 0.000 4.148 136 G HA2 -0.338 3.623 3.960 0.002 0.000 0.221 136 G HA3 -0.338 3.623 3.960 0.002 0.000 0.221 136 G C 0.538 175.241 174.900 -0.327 0.000 1.373 136 G CA 0.519 45.490 45.100 -0.215 0.000 0.940 136 G HN 0.550 nan 8.290 nan 0.000 0.610 137 R N -0.928 119.338 120.500 -0.390 0.000 2.664 137 R HA 0.582 4.923 4.340 0.002 0.000 0.260 137 R C -0.965 175.089 176.300 -0.411 0.000 1.062 137 R CA -0.941 54.837 56.100 -0.535 0.000 0.902 137 R CB 0.205 30.339 30.300 -0.277 0.000 1.258 137 R HN 0.448 nan 8.270 nan 0.000 0.465 138 F N 0.953 120.827 119.950 -0.127 0.000 2.380 138 F HA 0.459 4.987 4.527 0.002 0.000 0.321 138 F C 1.218 176.976 175.800 -0.070 0.000 1.103 138 F CA -0.963 56.948 58.000 -0.148 0.000 1.067 138 F CB 1.438 40.125 39.000 -0.523 0.000 1.265 138 F HN 0.683 nan 8.300 nan 0.000 0.517 139 S N -0.272 115.549 115.700 0.201 0.000 2.585 139 S HA 0.096 4.567 4.470 0.002 0.000 0.273 139 S C 0.740 175.409 174.600 0.116 0.000 1.339 139 S CA -0.663 57.604 58.200 0.112 0.000 1.028 139 S CB 1.010 64.257 63.200 0.078 0.000 0.906 139 S HN 0.772 nan 8.310 nan 0.000 0.528 140 E N 1.663 121.927 120.200 0.107 0.000 2.097 140 E HA -0.140 4.211 4.350 0.002 0.000 0.196 140 E C -0.845 175.789 176.600 0.057 0.000 1.000 140 E CA 1.642 58.143 56.400 0.168 0.000 0.804 140 E CB -1.404 28.427 29.700 0.217 0.000 0.740 140 E HN 0.590 nan 8.360 nan 0.000 0.454 141 P HA -0.225 nan 4.420 nan 0.000 0.212 141 P C 1.217 178.488 177.300 -0.048 0.000 1.178 141 P CA 1.462 64.501 63.100 -0.101 0.000 0.915 141 P CB -0.159 31.490 31.700 -0.085 0.000 0.788 142 H N -0.675 118.297 119.070 -0.164 0.000 2.319 142 H HA -0.200 4.357 4.556 0.002 0.000 0.297 142 H C 1.779 176.912 175.328 -0.325 0.000 1.097 142 H CA 1.377 57.237 56.048 -0.313 0.000 1.285 142 H CB -0.289 29.299 29.762 -0.291 0.000 1.368 142 H HN 0.004 nan 8.280 nan 0.000 0.495 143 A N 1.384 124.157 122.820 -0.079 0.000 1.902 143 A HA -0.188 4.133 4.320 0.002 0.000 0.217 143 A C 2.459 180.148 177.584 0.175 0.000 1.181 143 A CA 1.464 53.523 52.037 0.036 0.000 0.623 143 A CB -0.705 18.415 19.000 0.200 0.000 0.818 143 A HN 0.496 nan 8.150 nan 0.000 0.443 144 R N -1.437 119.156 120.500 0.154 0.000 2.096 144 R HA -0.176 4.165 4.340 0.002 0.000 0.235 144 R C 1.972 178.315 176.300 0.072 0.000 1.127 144 R CA 1.845 57.965 56.100 0.032 0.000 0.968 144 R CB -0.499 29.397 30.300 -0.673 0.000 0.861 144 R HN 0.531 nan 8.270 nan 0.000 0.440 145 F N 0.511 120.354 119.950 -0.179 0.000 2.126 145 F HA -0.257 4.271 4.527 0.002 0.000 0.299 145 F C 1.504 177.210 175.800 -0.157 0.000 1.096 145 F CA 1.658 59.510 58.000 -0.248 0.000 1.255 145 F CB -0.401 38.369 39.000 -0.383 0.000 0.997 145 F HN 0.054 nan 8.300 nan 0.000 0.479 146 Y N -0.438 119.847 120.300 -0.025 0.000 2.263 146 Y HA -0.083 4.468 4.550 0.002 0.000 0.292 146 Y C 2.634 178.452 175.900 -0.137 0.000 1.130 146 Y CA 0.181 58.186 58.100 -0.159 0.000 1.179 146 Y CB -0.611 37.836 38.460 -0.021 0.000 0.998 146 Y HN 0.191 nan 8.280 nan 0.000 0.532 147 A N 0.681 123.635 122.820 0.224 0.000 1.865 147 A HA -0.229 4.092 4.320 0.002 0.000 0.217 147 A C 2.396 180.117 177.584 0.227 0.000 1.191 147 A CA 1.826 54.063 52.037 0.334 0.000 0.623 147 A CB -1.216 18.182 19.000 0.664 0.000 0.826 147 A HN 0.423 nan 8.150 nan 0.000 0.444 148 A N -0.854 122.022 122.820 0.094 0.000 1.986 148 A HA -0.261 4.060 4.320 0.002 0.000 0.220 148 A C 2.086 179.663 177.584 -0.011 0.000 1.171 148 A CA 1.856 53.854 52.037 -0.066 0.000 0.640 148 A CB -0.563 18.176 19.000 -0.436 0.000 0.811 148 A HN 0.708 nan 8.150 nan 0.000 0.451 149 Q N -0.916 118.717 119.800 -0.279 0.000 2.123 149 Q HA -0.051 4.290 4.340 0.002 0.000 0.199 149 Q C 1.867 177.734 176.000 -0.222 0.000 0.966 149 Q CA 1.017 56.479 55.803 -0.568 0.000 0.845 149 Q CB -0.136 28.005 28.738 -0.996 0.000 0.907 149 Q HN 0.625 nan 8.270 nan 0.000 0.439 150 I N -0.003 120.476 120.570 -0.152 0.000 2.333 150 I HA -0.165 4.006 4.170 0.002 0.000 0.246 150 I C 2.279 178.300 176.117 -0.160 0.000 1.106 150 I CA 0.893 62.026 61.300 -0.277 0.000 1.411 150 I CB -1.066 36.743 38.000 -0.318 0.000 1.082 150 I HN 0.033 nan 8.210 nan 0.000 0.420 151 V N 1.323 121.322 119.914 0.143 0.000 2.324 151 V HA -0.258 3.863 4.120 0.002 0.000 0.250 151 V C 2.545 178.830 176.094 0.318 0.000 1.060 151 V CA 1.585 64.117 62.300 0.387 0.000 1.042 151 V CB -0.664 31.325 31.823 0.276 0.000 0.650 151 V HN 0.347 nan 8.190 nan 0.000 0.450 152 L N -0.512 120.886 121.223 0.291 0.000 2.313 152 L HA -0.068 4.273 4.340 0.002 0.000 0.214 152 L C 2.463 179.568 176.870 0.392 0.000 1.119 152 L CA 1.344 56.427 54.840 0.406 0.000 0.809 152 L CB -0.663 41.775 42.059 0.631 0.000 0.933 152 L HN 0.371 nan 8.230 nan 0.000 0.449 153 T N -0.905 113.836 114.554 0.311 0.000 2.937 153 T HA -0.032 4.319 4.350 0.002 0.000 0.260 153 T C 1.711 176.396 174.700 -0.025 0.000 1.051 153 T CA 0.813 62.964 62.100 0.085 0.000 1.141 153 T CB -0.146 68.833 68.868 0.184 0.000 0.879 153 T HN 0.185 nan 8.240 nan 0.000 0.459 154 F N 1.422 121.220 119.950 -0.253 0.000 2.234 154 F HA -0.039 4.489 4.527 0.001 0.000 0.299 154 F C 2.705 178.127 175.800 -0.631 0.000 1.087 154 F CA 0.596 58.167 58.000 -0.715 0.000 1.340 154 F CB 0.062 38.449 39.000 -1.022 0.000 1.031 154 F HN 0.238 nan 8.300 nan 0.000 0.500 155 E N 0.244 120.473 120.200 0.047 0.000 2.047 155 E HA -0.285 4.066 4.350 0.002 0.000 0.191 155 E C 2.045 178.623 176.600 -0.037 0.000 0.987 155 E CA 1.330 57.800 56.400 0.116 0.000 0.799 155 E CB -0.376 29.428 29.700 0.174 0.000 0.752 155 E HN 0.451 nan 8.360 nan 0.000 0.449 156 Y N 1.538 121.683 120.300 -0.260 0.000 2.014 156 Y HA -0.285 4.266 4.550 0.001 0.000 0.270 156 Y C 2.124 177.851 175.900 -0.287 0.000 1.145 156 Y CA 2.075 59.938 58.100 -0.395 0.000 1.106 156 Y CB -0.775 36.961 38.460 -1.208 0.000 0.968 156 Y HN 0.024 nan 8.280 nan 0.000 0.484 157 L N -0.315 120.585 121.223 -0.538 0.000 2.021 157 L HA -0.368 3.973 4.340 0.002 0.000 0.215 157 L C 2.546 179.189 176.870 -0.377 0.000 1.074 157 L CA 2.184 56.718 54.840 -0.510 0.000 0.760 157 L CB -0.865 41.071 42.059 -0.205 0.000 0.889 157 L HN 0.488 nan 8.230 nan 0.000 0.433 158 H N -1.275 117.621 119.070 -0.290 0.000 2.389 158 H HA -0.128 4.429 4.556 0.002 0.000 0.299 158 H C 2.532 177.731 175.328 -0.216 0.000 1.081 158 H CA 1.079 56.980 56.048 -0.244 0.000 1.345 158 H CB 0.094 29.743 29.762 -0.189 0.000 1.393 158 H HN 0.445 nan 8.280 nan 0.000 0.520 159 S N 1.028 116.670 115.700 -0.097 0.000 2.419 159 S HA -0.108 4.363 4.470 0.002 0.000 0.233 159 S C 1.847 176.344 174.600 -0.172 0.000 1.016 159 S CA 0.791 58.930 58.200 -0.101 0.000 0.974 159 S CB -0.444 62.710 63.200 -0.076 0.000 0.786 159 S HN 0.351 nan 8.310 nan 0.000 0.492 160 L N 1.022 122.052 121.223 -0.322 0.000 2.610 160 L HA 0.113 4.454 4.340 0.002 0.000 0.232 160 L C -0.021 176.702 176.870 -0.245 0.000 1.149 160 L CA 0.309 54.939 54.840 -0.349 0.000 0.872 160 L CB -0.736 40.871 42.059 -0.754 0.000 0.992 160 L HN 0.198 nan 8.230 nan 0.000 0.447 161 D N 0.573 120.859 120.400 -0.190 0.000 2.873 161 D HA -0.129 4.512 4.640 0.002 0.000 0.228 161 D C -0.348 175.860 176.300 -0.153 0.000 1.122 161 D CA 0.749 54.661 54.000 -0.146 0.000 0.758 161 D CB -1.229 39.497 40.800 -0.123 0.000 1.094 161 D HN 0.215 nan 8.370 nan 0.000 0.434 162 L N 0.113 121.240 121.223 -0.160 0.000 2.334 162 L HA 0.621 4.962 4.340 0.002 0.000 0.273 162 L C 0.607 177.453 176.870 -0.040 0.000 1.013 162 L CA -0.878 53.890 54.840 -0.121 0.000 0.816 162 L CB 1.832 43.782 42.059 -0.183 0.000 1.278 162 L HN -0.092 nan 8.230 nan 0.000 0.431 163 I N 1.303 121.844 120.570 -0.049 0.000 2.418 163 I HA 0.124 4.295 4.170 0.002 0.000 0.287 163 I C -0.079 176.028 176.117 -0.016 0.000 1.008 163 I CA -0.572 60.704 61.300 -0.041 0.000 1.104 163 I CB 1.836 39.789 38.000 -0.079 0.000 1.264 163 I HN 0.604 nan 8.210 nan 0.000 0.438 164 Y N 6.632 126.831 120.300 -0.169 0.000 2.200 164 Y HA -0.064 4.487 4.550 0.002 0.000 0.290 164 Y C 1.627 177.503 175.900 -0.041 0.000 1.137 164 Y CA 1.325 59.310 58.100 -0.192 0.000 1.163 164 Y CB 0.075 38.476 38.460 -0.098 0.000 0.988 164 Y HN 0.562 nan 8.280 nan 0.000 0.518 165 R N 0.054 120.481 120.500 -0.122 0.000 4.000 165 R HA -0.256 4.085 4.340 0.002 0.000 0.362 165 R C -0.765 175.498 176.300 -0.062 0.000 1.183 165 R CA 1.198 57.272 56.100 -0.043 0.000 1.011 165 R CB -2.123 28.234 30.300 0.095 0.000 1.501 165 R HN 0.477 nan 8.270 nan 0.000 0.553 166 D N 0.018 120.167 120.400 -0.419 0.000 3.285 166 D HA 0.187 4.828 4.640 0.002 0.000 0.273 166 D C -1.433 174.845 176.300 -0.037 0.000 1.295 166 D CA -0.397 53.429 54.000 -0.289 0.000 0.762 166 D CB 0.466 40.937 40.800 -0.549 0.000 1.379 166 D HN 0.050 nan 8.370 nan 0.000 0.612 167 L N 2.509 123.857 121.223 0.208 0.000 2.276 167 L HA 0.626 4.967 4.340 0.002 0.000 0.286 167 L C -0.593 176.089 176.870 -0.313 0.000 1.061 167 L CA 0.270 55.249 54.840 0.233 0.000 0.807 167 L CB 0.393 42.716 42.059 0.441 0.000 1.177 167 L HN 0.306 nan 8.230 nan 0.000 0.429 168 K N 2.851 123.025 120.400 -0.377 0.000 2.639 168 K HA 0.376 4.697 4.320 0.002 0.000 0.279 168 K C -2.904 173.584 176.600 -0.186 0.000 0.976 168 K CA -1.378 54.482 56.287 -0.713 0.000 0.861 168 K CB 0.787 32.919 32.500 -0.615 0.000 1.436 168 K HN 0.061 nan 8.250 nan 0.000 0.400 169 P HA -0.231 nan 4.420 nan 0.000 0.216 169 P C 0.459 177.824 177.300 0.109 0.000 1.154 169 P CA 1.680 64.876 63.100 0.160 0.000 0.865 169 P CB 0.149 32.090 31.700 0.403 0.000 0.789 170 E N -1.037 119.156 120.200 -0.012 0.000 2.171 170 E HA -0.168 4.183 4.350 0.002 0.000 0.197 170 E C 1.242 177.838 176.600 -0.005 0.000 0.997 170 E CA 1.062 57.410 56.400 -0.087 0.000 0.810 170 E CB -0.757 28.790 29.700 -0.256 0.000 0.738 170 E HN 0.305 nan 8.360 nan 0.000 0.467 171 N N -0.077 118.627 118.700 0.008 0.000 2.268 171 N HA 0.091 4.832 4.740 0.002 0.000 0.204 171 N C -0.666 174.887 175.510 0.073 0.000 1.124 171 N CA 0.141 53.231 53.050 0.067 0.000 0.838 171 N CB 0.548 39.107 38.487 0.120 0.000 0.994 171 N HN 0.133 nan 8.380 nan 0.000 0.489 172 L N 1.731 122.975 121.223 0.036 0.000 2.283 172 L HA 0.429 4.770 4.340 0.002 0.000 0.281 172 L C -0.202 176.655 176.870 -0.021 0.000 1.033 172 L CA -0.402 54.431 54.840 -0.012 0.000 0.848 172 L CB 1.177 43.198 42.059 -0.063 0.000 1.226 172 L HN -0.220 nan 8.230 nan 0.000 0.429 173 L N 4.233 125.458 121.223 0.004 0.000 2.326 173 L HA 0.411 4.752 4.340 0.002 0.000 0.278 173 L C -0.110 176.739 176.870 -0.034 0.000 1.092 173 L CA -0.514 54.333 54.840 0.012 0.000 0.810 173 L CB 1.190 43.289 42.059 0.067 0.000 1.153 173 L HN 0.398 nan 8.230 nan 0.000 0.439 174 I N 2.521 123.062 120.570 -0.048 0.000 2.312 174 I HA 0.173 4.344 4.170 0.002 0.000 0.290 174 I C 0.066 176.195 176.117 0.020 0.000 1.008 174 I CA -0.528 60.745 61.300 -0.046 0.000 1.226 174 I CB 1.037 38.973 38.000 -0.107 0.000 1.371 174 I HN 0.614 nan 8.210 nan 0.000 0.468 175 D N 5.027 125.470 120.400 0.072 0.000 2.453 175 D HA 0.012 4.653 4.640 0.002 0.000 0.282 175 D C 0.789 177.124 176.300 0.058 0.000 1.222 175 D CA -0.343 53.694 54.000 0.063 0.000 1.079 175 D CB 0.344 41.191 40.800 0.078 0.000 1.128 175 D HN 0.506 nan 8.370 nan 0.000 0.568 176 Q N -1.664 118.162 119.800 0.045 0.000 2.437 176 Q HA -0.137 4.204 4.340 0.002 0.000 0.210 176 Q C 0.722 176.743 176.000 0.035 0.000 0.972 176 Q CA 1.067 56.886 55.803 0.028 0.000 0.903 176 Q CB 0.106 28.856 28.738 0.021 0.000 0.967 176 Q HN 0.326 nan 8.270 nan 0.000 0.486 177 Q N -1.848 118.007 119.800 0.092 0.000 2.217 177 Q HA 0.240 4.581 4.340 0.002 0.000 0.217 177 Q C 0.514 176.657 176.000 0.237 0.000 0.844 177 Q CA 0.662 56.550 55.803 0.142 0.000 0.957 177 Q CB 1.484 30.313 28.738 0.151 0.000 1.127 177 Q HN 0.425 nan 8.270 nan 0.000 0.503 178 G N -0.582 108.336 108.800 0.198 0.000 2.141 178 G HA2 -0.296 3.665 3.960 0.002 0.000 0.231 178 G HA3 -0.296 3.665 3.960 0.002 0.000 0.231 178 G C -0.391 174.699 174.900 0.316 0.000 0.984 178 G CA -0.339 44.869 45.100 0.181 0.000 0.660 178 G HN 0.299 nan 8.290 nan 0.000 0.525 179 Y N -0.067 120.366 120.300 0.221 0.000 2.419 179 Y HA 0.643 5.194 4.550 0.002 0.000 0.328 179 Y C 1.450 177.401 175.900 0.085 0.000 1.162 179 Y CA -1.109 57.130 58.100 0.231 0.000 1.174 179 Y CB 0.932 39.527 38.460 0.226 0.000 1.228 179 Y HN 0.130 nan 8.280 nan 0.000 0.473 180 I N 3.196 123.835 120.570 0.116 0.000 2.588 180 I HA 0.061 4.232 4.170 0.002 0.000 0.283 180 I C -0.391 175.805 176.117 0.132 0.000 1.119 180 I CA -0.137 61.154 61.300 -0.014 0.000 1.419 180 I CB 0.349 38.245 38.000 -0.174 0.000 1.394 180 I HN 0.376 nan 8.210 nan 0.000 0.562 181 Q N 5.680 125.524 119.800 0.074 0.000 2.397 181 Q HA 0.339 4.680 4.340 0.002 0.000 0.260 181 Q C -0.874 175.172 176.000 0.078 0.000 1.002 181 Q CA -0.621 55.241 55.803 0.098 0.000 0.716 181 Q CB 2.077 30.864 28.738 0.082 0.000 1.258 181 Q HN 0.421 nan 8.270 nan 0.000 0.477 182 V N 2.325 122.290 119.914 0.085 0.000 2.572 182 V HA 0.274 4.395 4.120 0.002 0.000 0.291 182 V C 0.752 176.949 176.094 0.172 0.000 1.039 182 V CA 0.457 62.794 62.300 0.062 0.000 1.055 182 V CB 1.192 32.977 31.823 -0.063 0.000 0.969 182 V HN 0.683 nan 8.190 nan 0.000 0.482 183 T N 2.669 117.351 114.554 0.213 0.000 2.888 183 T HA 0.492 4.843 4.350 0.002 0.000 0.288 183 T C -0.846 174.095 174.700 0.401 0.000 1.063 183 T CA -0.228 62.033 62.100 0.268 0.000 1.010 183 T CB 1.299 70.274 68.868 0.178 0.000 1.214 183 T HN 0.903 nan 8.240 nan 0.000 0.533 184 D N 0.350 120.965 120.400 0.358 0.000 4.693 184 D HA -0.164 4.477 4.640 0.002 0.000 0.242 184 D C -0.709 175.894 176.300 0.506 0.000 1.084 184 D CA 0.585 54.764 54.000 0.299 0.000 1.227 184 D CB -1.254 39.618 40.800 0.120 0.000 0.779 184 D HN 0.534 nan 8.370 nan 0.000 0.380 185 F N 0.969 121.022 119.950 0.171 0.000 2.850 185 F HA 0.333 4.861 4.527 0.002 0.000 0.306 185 F C 2.091 177.975 175.800 0.140 0.000 1.162 185 F CA -0.078 58.054 58.000 0.220 0.000 1.327 185 F CB 0.769 39.915 39.000 0.242 0.000 0.953 185 F HN 0.441 nan 8.300 nan 0.000 0.507 186 G N -0.122 108.753 108.800 0.125 0.000 2.470 186 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 186 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 186 G C 1.142 176.327 174.900 0.475 0.000 1.121 186 G CA 0.681 45.874 45.100 0.155 0.000 0.766 186 G HN 0.503 nan 8.290 nan 0.000 0.553 187 F N 0.349 120.347 119.950 0.079 0.000 2.706 187 F HA 0.467 4.995 4.527 0.002 0.000 0.313 187 F C 1.430 177.188 175.800 -0.069 0.000 1.096 187 F CA -0.846 57.194 58.000 0.067 0.000 1.219 187 F CB 0.753 39.747 39.000 -0.010 0.000 1.051 187 F HN 0.089 nan 8.300 nan 0.000 0.568 188 A N 2.701 125.579 122.820 0.096 0.000 2.491 188 A HA 0.280 4.601 4.320 0.002 0.000 0.261 188 A C 0.034 177.679 177.584 0.102 0.000 1.101 188 A CA 0.400 52.451 52.037 0.024 0.000 0.772 188 A CB 0.136 19.130 19.000 -0.010 0.000 1.043 188 A HN 0.399 nan 8.150 nan 0.000 0.501 189 K N 2.233 122.659 120.400 0.042 0.000 2.508 189 K HA 0.509 4.830 4.320 0.002 0.000 0.260 189 K C -0.666 175.942 176.600 0.014 0.000 0.949 189 K CA -0.860 55.448 56.287 0.034 0.000 0.834 189 K CB 1.720 34.181 32.500 -0.065 0.000 1.365 189 K HN 0.705 nan 8.250 nan 0.000 0.437 190 R N 2.163 122.685 120.500 0.036 0.000 2.265 190 R HA 0.374 4.715 4.340 0.002 0.000 0.314 190 R C -1.364 174.888 176.300 -0.080 0.000 1.053 190 R CA -0.371 55.711 56.100 -0.031 0.000 0.931 190 R CB 1.173 31.438 30.300 -0.057 0.000 1.024 190 R HN 0.299 nan 8.270 nan 0.000 0.457 191 V N 5.687 125.531 119.914 -0.117 0.000 2.444 191 V HA 0.173 4.295 4.120 0.002 0.000 0.294 191 V C 0.718 176.731 176.094 -0.136 0.000 1.022 191 V CA -0.613 61.601 62.300 -0.143 0.000 0.850 191 V CB 1.635 33.340 31.823 -0.197 0.000 0.992 191 V HN 0.876 nan 8.190 nan 0.000 0.426 192 K N 3.168 123.498 120.400 -0.117 0.000 2.076 192 K HA 0.070 4.391 4.320 0.002 0.000 0.204 192 K C 1.527 178.065 176.600 -0.103 0.000 1.051 192 K CA 1.623 57.851 56.287 -0.099 0.000 0.949 192 K CB 0.107 32.562 32.500 -0.075 0.000 0.726 192 K HN 0.862 nan 8.250 nan 0.000 0.443 193 G N -0.332 108.396 108.800 -0.121 0.000 2.414 193 G HA2 0.137 4.098 3.960 0.002 0.000 0.198 193 G HA3 0.137 4.098 3.960 0.002 0.000 0.198 193 G C -0.478 174.307 174.900 -0.192 0.000 1.399 193 G CA -0.210 44.813 45.100 -0.128 0.000 0.618 193 G HN 0.307 nan 8.290 nan 0.000 1.054 194 R N -1.255 119.094 120.500 -0.252 0.000 2.825 194 R HA 0.618 4.959 4.340 0.002 0.000 0.274 194 R C -2.139 173.840 176.300 -0.535 0.000 1.026 194 R CA -0.515 55.325 56.100 -0.432 0.000 0.867 194 R CB 0.711 30.733 30.300 -0.463 0.000 1.268 194 R HN 0.027 nan 8.270 nan 0.000 0.491 195 T N -0.302 113.720 114.554 -0.886 0.000 2.838 195 T HA 0.762 5.113 4.350 0.002 0.000 0.292 195 T C -1.603 172.396 174.700 -1.169 0.000 1.113 195 T CA -0.537 61.074 62.100 -0.815 0.000 1.008 195 T CB 1.006 69.506 68.868 -0.614 0.000 1.259 195 T HN 0.473 nan 8.240 nan 0.000 0.520 199 C N 1.762 120.947 119.300 -0.192 0.000 3.303 199 C HA 1.037 5.498 4.460 0.002 0.000 0.340 199 C C 0.279 175.182 174.990 -0.145 0.000 1.274 199 C CA 0.286 59.113 59.018 -0.318 0.000 1.234 199 C CB 0.950 28.249 27.740 -0.736 0.000 1.532 199 C HN 1.614 nan 8.230 nan 0.000 0.483 200 G N 0.909 109.777 108.800 0.114 0.000 2.286 200 G HA2 0.469 4.430 3.960 0.002 0.000 0.118 200 G HA3 0.469 4.430 3.960 0.002 0.000 0.118 200 G C -0.820 174.302 174.900 0.370 0.000 1.267 200 G CA 0.266 45.618 45.100 0.420 0.000 1.171 200 G HN 1.504 nan 8.290 nan 0.000 0.465 201 T N 2.963 117.692 114.554 0.293 0.000 2.949 201 T HA 0.585 4.936 4.350 0.002 0.000 0.300 201 T C -1.604 173.300 174.700 0.340 0.000 0.988 201 T CA -0.287 61.976 62.100 0.272 0.000 0.993 201 T CB 2.506 71.503 68.868 0.214 0.000 0.984 201 T HN 0.267 nan 8.240 nan 0.000 0.442 202 P HA -0.283 nan 4.420 nan 0.000 0.217 202 P C 1.102 178.582 177.300 0.299 0.000 0.937 202 P CA 1.574 64.868 63.100 0.323 0.000 1.028 202 P CB 0.171 31.942 31.700 0.119 0.000 0.735 203 E N -3.003 117.352 120.200 0.259 0.000 2.448 203 E HA -0.174 4.177 4.350 0.002 0.000 0.203 203 E C 1.380 178.067 176.600 0.145 0.000 1.046 203 E CA 1.054 57.592 56.400 0.229 0.000 0.871 203 E CB -0.702 29.132 29.700 0.224 0.000 0.790 203 E HN 0.553 nan 8.360 nan 0.000 0.545 204 Y N -0.807 119.681 120.300 0.313 0.000 2.430 204 Y HA 0.237 4.788 4.550 0.002 0.000 0.248 204 Y C 0.422 176.560 175.900 0.397 0.000 1.108 204 Y CA -0.423 57.889 58.100 0.353 0.000 1.264 204 Y CB 0.648 39.278 38.460 0.283 0.000 1.172 204 Y HN -0.107 nan 8.280 nan 0.000 0.520 205 L N 1.228 122.686 121.223 0.391 0.000 2.499 205 L HA 0.202 4.543 4.340 0.002 0.000 0.273 205 L C 0.729 177.616 176.870 0.027 0.000 1.195 205 L CA -0.443 54.503 54.840 0.178 0.000 0.882 205 L CB 0.289 42.411 42.059 0.104 0.000 1.133 205 L HN 0.097 nan 8.230 nan 0.000 0.483 206 A N 5.791 128.393 122.820 -0.364 0.000 2.296 206 A HA 0.368 4.689 4.320 0.002 0.000 0.264 206 A C -1.646 175.415 177.584 -0.872 0.000 1.097 206 A CA -1.129 50.165 52.037 -1.239 0.000 0.811 206 A CB 0.008 18.358 19.000 -1.084 0.000 1.072 206 A HN 0.605 nan 8.150 nan 0.000 0.495 207 P HA -0.123 nan 4.420 nan 0.000 0.221 207 P C 1.146 178.201 177.300 -0.408 0.000 1.150 207 P CA 1.375 64.124 63.100 -0.584 0.000 0.800 207 P CB 0.137 31.509 31.700 -0.546 0.000 0.787 208 E N -0.076 119.871 120.200 -0.422 0.000 2.268 208 E HA -0.107 4.244 4.350 0.002 0.000 0.195 208 E C 1.791 178.232 176.600 -0.265 0.000 0.995 208 E CA 1.031 57.269 56.400 -0.270 0.000 0.836 208 E CB -0.935 28.646 29.700 -0.198 0.000 0.763 208 E HN 0.307 nan 8.360 nan 0.000 0.491 209 I N 0.979 121.297 120.570 -0.420 0.000 2.339 209 I HA -0.128 4.043 4.170 0.002 0.000 0.245 209 I C 2.653 178.603 176.117 -0.278 0.000 1.096 209 I CA 0.498 61.529 61.300 -0.448 0.000 1.408 209 I CB -0.199 37.413 38.000 -0.645 0.000 1.092 209 I HN -0.039 nan 8.210 nan 0.000 0.423 210 I N 1.069 121.456 120.570 -0.306 0.000 2.194 210 I HA -0.295 3.876 4.170 0.002 0.000 0.246 210 I C 1.759 177.749 176.117 -0.212 0.000 1.093 210 I CA 1.692 62.805 61.300 -0.312 0.000 1.355 210 I CB -0.222 37.587 38.000 -0.318 0.000 1.046 210 I HN 0.233 nan 8.210 nan 0.000 0.413 211 L N -0.089 121.041 121.223 -0.156 0.000 2.685 211 L HA 0.181 4.522 4.340 0.002 0.000 0.233 211 L C 0.643 177.504 176.870 -0.015 0.000 1.173 211 L CA -0.170 54.618 54.840 -0.087 0.000 0.961 211 L CB -0.175 41.834 42.059 -0.083 0.000 1.217 211 L HN 0.090 nan 8.230 nan 0.000 0.478 212 S N 0.620 116.332 115.700 0.020 0.000 3.631 212 S HA -0.180 4.291 4.470 0.002 0.000 0.366 212 S C 1.056 175.815 174.600 0.266 0.000 0.993 212 S CA 0.746 59.046 58.200 0.166 0.000 1.167 212 S CB -0.976 62.298 63.200 0.123 0.000 0.909 212 S HN 0.532 nan 8.310 nan 0.000 0.478 213 K N 0.779 121.271 120.400 0.153 0.000 2.397 213 K HA 0.344 4.665 4.320 0.002 0.000 0.202 213 K C 0.952 177.512 176.600 -0.068 0.000 1.022 213 K CA 0.423 56.781 56.287 0.119 0.000 1.141 213 K CB 0.701 33.204 32.500 0.006 0.000 0.857 213 K HN 0.745 nan 8.250 nan 0.000 0.514 214 G N 2.038 110.596 108.800 -0.404 0.000 3.129 214 G HA2 -0.266 3.695 3.960 0.002 0.000 0.686 214 G HA3 -0.266 3.695 3.960 0.002 0.000 0.686 214 G C -0.697 173.878 174.900 -0.541 0.000 0.989 214 G CA -0.234 44.054 45.100 -1.354 0.000 0.810 214 G HN 0.352 nan 8.290 nan 0.000 0.539 215 Y N 0.699 120.622 120.300 -0.629 0.000 2.705 215 Y HA 0.879 5.430 4.550 0.002 0.000 0.332 215 Y C 0.010 175.710 175.900 -0.334 0.000 1.157 215 Y CA -0.856 57.014 58.100 -0.384 0.000 1.091 215 Y CB 1.287 39.568 38.460 -0.298 0.000 1.301 215 Y HN 1.028 nan 8.280 nan 0.000 0.488 216 N N -0.709 117.946 118.700 -0.074 0.000 3.506 216 N HA 0.135 4.876 4.740 0.002 0.000 0.331 216 N C -0.291 175.136 175.510 -0.138 0.000 1.631 216 N CA -0.509 52.433 53.050 -0.180 0.000 0.786 216 N CB 0.667 39.044 38.487 -0.184 0.000 2.023 216 N HN 0.827 nan 8.380 nan 0.000 0.621 217 K N -1.080 119.141 120.400 -0.298 0.000 2.520 217 K HA 0.009 4.330 4.320 0.002 0.000 0.197 217 K C 1.280 177.647 176.600 -0.388 0.000 1.044 217 K CA 1.406 57.324 56.287 -0.615 0.000 0.938 217 K CB -0.413 31.476 32.500 -1.018 0.000 0.767 217 K HN 0.457 nan 8.250 nan 0.000 0.481 218 A N 1.683 124.460 122.820 -0.072 0.000 2.167 218 A HA 0.007 4.328 4.320 0.002 0.000 0.214 218 A C 2.189 179.877 177.584 0.172 0.000 1.151 218 A CA 0.820 52.953 52.037 0.160 0.000 0.735 218 A CB -0.322 18.769 19.000 0.153 0.000 0.802 218 A HN 0.306 nan 8.150 nan 0.000 0.467 219 V N -3.078 116.867 119.914 0.053 0.000 3.129 219 V HA -0.040 4.081 4.120 0.002 0.000 0.259 219 V C 1.397 177.574 176.094 0.137 0.000 1.116 219 V CA 1.941 64.273 62.300 0.054 0.000 1.127 219 V CB -0.398 31.345 31.823 -0.133 0.000 0.742 219 V HN 0.298 nan 8.190 nan 0.000 0.474 220 D N -0.070 120.306 120.400 -0.040 0.000 2.194 220 D HA -0.061 4.580 4.640 0.002 0.000 0.204 220 D C 1.742 178.108 176.300 0.110 0.000 0.964 220 D CA 1.372 55.247 54.000 -0.207 0.000 0.846 220 D CB -0.175 40.033 40.800 -0.986 0.000 0.962 220 D HN 0.718 nan 8.370 nan 0.000 0.490 221 W N 0.344 121.800 121.300 0.260 0.000 2.436 221 W HA -0.066 4.595 4.660 0.002 0.000 0.284 221 W C 2.338 179.090 176.519 0.390 0.000 1.225 221 W CA -0.299 57.270 57.345 0.373 0.000 1.271 221 W CB -0.191 29.451 29.460 0.303 0.000 1.114 221 W HN 0.072 nan 8.180 nan 0.000 0.559 222 W N 1.334 122.876 121.300 0.403 0.000 2.379 222 W HA -0.179 4.482 4.660 0.002 0.000 0.307 222 W C 2.007 178.715 176.519 0.316 0.000 1.200 222 W CA 2.126 59.643 57.345 0.287 0.000 1.297 222 W CB -0.890 28.676 29.460 0.177 0.000 1.140 222 W HN -0.118 nan 8.180 nan 0.000 0.507 223 A N 1.177 124.363 122.820 0.611 0.000 2.024 223 A HA -0.223 4.098 4.320 0.002 0.000 0.220 223 A C 1.972 179.867 177.584 0.518 0.000 1.164 223 A CA 1.786 54.179 52.037 0.593 0.000 0.643 223 A CB -1.064 18.320 19.000 0.640 0.000 0.806 223 A HN 0.364 nan 8.150 nan 0.000 0.451 224 L N -0.037 121.512 121.223 0.544 0.000 2.056 224 L HA 0.014 4.355 4.340 0.002 0.000 0.207 224 L C 2.350 179.403 176.870 0.305 0.000 1.078 224 L CA 2.205 57.342 54.840 0.495 0.000 0.749 224 L CB -1.021 41.452 42.059 0.689 0.000 0.901 224 L HN 0.281 nan 8.230 nan 0.000 0.433 225 G N -1.458 107.450 108.800 0.179 0.000 2.443 225 G HA2 -0.136 3.825 3.960 0.002 0.000 0.219 225 G HA3 -0.136 3.825 3.960 0.002 0.000 0.219 225 G C 1.464 176.333 174.900 -0.052 0.000 1.131 225 G CA 0.938 46.033 45.100 -0.009 0.000 0.775 225 G HN 0.331 nan 8.290 nan 0.000 0.547 226 V N 0.488 120.362 119.914 -0.068 0.000 2.302 226 V HA -0.059 4.062 4.120 0.002 0.000 0.243 226 V C 2.598 178.776 176.094 0.140 0.000 1.036 226 V CA 1.419 63.648 62.300 -0.119 0.000 1.020 226 V CB -0.416 31.176 31.823 -0.384 0.000 0.657 226 V HN 0.356 nan 8.190 nan 0.000 0.453 227 L N 0.266 121.723 121.223 0.390 0.000 1.971 227 L HA -0.210 4.131 4.340 0.002 0.000 0.215 227 L C 2.241 179.282 176.870 0.284 0.000 1.072 227 L CA 2.131 57.249 54.840 0.463 0.000 0.758 227 L CB -0.542 41.770 42.059 0.421 0.000 0.889 227 L HN 0.225 nan 8.230 nan 0.000 0.433 228 I N -1.734 118.957 120.570 0.202 0.000 2.248 228 I HA -0.364 3.807 4.170 0.002 0.000 0.248 228 I C 2.355 178.488 176.117 0.026 0.000 1.107 228 I CA 1.688 63.038 61.300 0.083 0.000 1.373 228 I CB -0.493 37.456 38.000 -0.084 0.000 1.055 228 I HN 0.397 nan 8.210 nan 0.000 0.418 229 Y N 1.638 121.907 120.300 -0.051 0.000 2.070 229 Y HA -0.320 4.231 4.550 0.002 0.000 0.279 229 Y C 2.691 178.607 175.900 0.028 0.000 1.134 229 Y CA 2.219 60.321 58.100 0.003 0.000 1.113 229 Y CB -0.359 38.066 38.460 -0.058 0.000 0.981 229 Y HN 0.127 nan 8.280 nan 0.000 0.487 230 E N -0.350 119.941 120.200 0.152 0.000 2.160 230 E HA -0.258 4.093 4.350 0.002 0.000 0.195 230 E C 2.080 178.661 176.600 -0.031 0.000 0.991 230 E CA 1.663 58.086 56.400 0.038 0.000 0.810 230 E CB -0.181 29.640 29.700 0.202 0.000 0.742 230 E HN 0.563 nan 8.360 nan 0.000 0.466 231 M N -0.062 119.585 119.600 0.079 0.000 2.077 231 M HA -0.112 4.369 4.480 0.002 0.000 0.261 231 M C 2.528 178.817 176.300 -0.019 0.000 1.070 231 M CA 1.576 56.948 55.300 0.120 0.000 1.125 231 M CB -0.229 32.585 32.600 0.358 0.000 1.339 231 M HN 0.199 nan 8.290 nan 0.000 0.409 232 A N -0.012 122.820 122.820 0.019 0.000 1.929 232 A HA 0.091 4.412 4.320 0.002 0.000 0.216 232 A C 2.268 179.998 177.584 0.242 0.000 1.176 232 A CA 1.756 53.834 52.037 0.069 0.000 0.628 232 A CB -0.663 18.214 19.000 -0.206 0.000 0.816 232 A HN 0.502 nan 8.150 nan 0.000 0.444 233 A N -2.572 120.215 122.820 -0.054 0.000 1.984 233 A HA 0.430 4.751 4.320 0.002 0.000 0.214 233 A C 1.990 179.333 177.584 -0.402 0.000 1.173 233 A CA 1.518 53.261 52.037 -0.490 0.000 0.673 233 A CB -0.423 17.689 19.000 -1.481 0.000 0.830 233 A HN 1.715 nan 8.150 nan 0.000 0.453 234 G N -1.997 106.588 108.800 -0.357 0.000 2.491 234 G HA2 -0.191 3.770 3.960 0.002 0.000 0.203 234 G HA3 -0.191 3.770 3.960 0.002 0.000 0.203 234 G C 0.219 175.039 174.900 -0.132 0.000 1.052 234 G CA 0.203 45.171 45.100 -0.219 0.000 0.675 234 G HN 1.191 nan 8.290 nan 0.000 0.504 235 Y N 1.051 121.214 120.300 -0.228 0.000 2.567 235 Y HA 0.871 5.422 4.550 0.002 0.000 0.333 235 Y C -2.499 173.365 175.900 -0.059 0.000 1.106 235 Y CA -3.214 54.744 58.100 -0.236 0.000 1.157 235 Y CB 0.698 38.857 38.460 -0.501 0.000 1.277 235 Y HN 0.160 nan 8.280 nan 0.000 0.490 236 P HA 0.135 nan 4.420 nan 0.000 0.277 236 P C -2.281 175.178 177.300 0.266 0.000 1.240 236 P CA -1.761 61.446 63.100 0.178 0.000 0.798 236 P CB 1.736 33.543 31.700 0.178 0.000 0.979 237 P HA -0.074 nan 4.420 nan 0.000 0.218 237 P C -0.124 176.766 177.300 -0.683 0.000 1.149 237 P CA 1.400 63.997 63.100 -0.839 0.000 0.817 237 P CB 0.068 30.686 31.700 -1.804 0.000 0.785 238 F N 1.320 121.333 119.950 0.105 0.000 2.403 238 F HA 0.445 4.973 4.527 0.002 0.000 0.355 238 F C 0.079 175.993 175.800 0.189 0.000 1.119 238 F CA -1.249 56.770 58.000 0.032 0.000 1.007 238 F CB 0.780 39.774 39.000 -0.010 0.000 1.194 238 F HN -0.188 nan 8.300 nan 0.000 0.443 239 F N 0.704 120.730 119.950 0.127 0.000 2.619 239 F HA 0.994 5.522 4.527 0.002 0.000 0.308 239 F C -0.755 175.072 175.800 0.045 0.000 1.097 239 F CA -1.670 56.380 58.000 0.084 0.000 0.953 239 F CB 1.331 40.386 39.000 0.091 0.000 1.287 239 F HN 0.675 nan 8.300 nan 0.000 0.446 240 A N 1.842 124.750 122.820 0.148 0.000 2.490 240 A HA 0.473 4.794 4.320 0.002 0.000 0.292 240 A C -0.785 176.835 177.584 0.059 0.000 1.047 240 A CA -0.475 51.592 52.037 0.050 0.000 0.632 240 A CB 0.265 19.239 19.000 -0.044 0.000 1.323 240 A HN 0.692 nan 8.150 nan 0.000 0.448 241 D N 0.387 120.807 120.400 0.033 0.000 2.077 241 D HA 0.005 4.647 4.640 0.002 0.000 0.196 241 D C 0.468 176.773 176.300 0.009 0.000 0.986 241 D CA 1.587 55.604 54.000 0.029 0.000 0.829 241 D CB -0.087 40.726 40.800 0.022 0.000 0.983 241 D HN 0.578 nan 8.370 nan 0.000 0.453 242 Q N 1.301 121.095 119.800 -0.009 0.000 2.296 242 Q HA 0.125 4.466 4.340 0.002 0.000 0.262 242 Q C -1.684 174.266 176.000 -0.083 0.000 0.981 242 Q CA -1.323 54.467 55.803 -0.023 0.000 0.905 242 Q CB 1.331 30.062 28.738 -0.011 0.000 1.186 242 Q HN 0.171 nan 8.270 nan 0.000 0.399 243 P HA -0.179 nan 4.420 nan 0.000 0.220 243 P C 0.973 177.959 177.300 -0.523 0.000 1.148 243 P CA 1.037 63.925 63.100 -0.354 0.000 0.803 243 P CB 0.214 31.766 31.700 -0.248 0.000 0.782 244 I N 0.157 120.653 120.570 -0.124 0.000 2.394 244 I HA -0.154 4.017 4.170 0.002 0.000 0.251 244 I C 2.524 178.632 176.117 -0.015 0.000 1.136 244 I CA 1.349 62.685 61.300 0.061 0.000 1.425 244 I CB -1.561 36.494 38.000 0.091 0.000 1.079 244 I HN 0.083 nan 8.210 nan 0.000 0.425 245 Q N 0.178 119.937 119.800 -0.069 0.000 2.297 245 Q HA -0.028 4.313 4.340 0.002 0.000 0.204 245 Q C 2.309 178.256 176.000 -0.088 0.000 0.962 245 Q CA 0.798 56.566 55.803 -0.058 0.000 0.879 245 Q CB 0.258 28.967 28.738 -0.049 0.000 0.947 245 Q HN 0.465 nan 8.270 nan 0.000 0.462 246 I N -0.823 119.637 120.570 -0.182 0.000 2.400 246 I HA -0.208 3.963 4.170 0.002 0.000 0.248 246 I C 1.226 177.257 176.117 -0.143 0.000 1.109 246 I CA 0.671 61.859 61.300 -0.186 0.000 1.425 246 I CB -0.032 37.781 38.000 -0.312 0.000 1.094 246 I HN 0.243 nan 8.210 nan 0.000 0.425 247 Y N 1.317 121.606 120.300 -0.018 0.000 2.293 247 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 247 Y C 2.939 178.785 175.900 -0.089 0.000 1.137 247 Y CA 1.184 59.247 58.100 -0.062 0.000 1.202 247 Y CB -1.398 37.035 38.460 -0.045 0.000 0.990 247 Y HN 0.249 nan 8.280 nan 0.000 0.537 248 E N 1.117 121.356 120.200 0.065 0.000 2.051 248 E HA -0.210 4.142 4.350 0.002 0.000 0.192 248 E C 2.303 178.882 176.600 -0.035 0.000 0.991 248 E CA 2.305 58.711 56.400 0.010 0.000 0.799 248 E CB -0.997 28.703 29.700 0.001 0.000 0.748 248 E HN 0.538 nan 8.360 nan 0.000 0.449 249 K N 0.434 120.806 120.400 -0.046 0.000 2.025 249 K HA 0.135 4.456 4.320 0.002 0.000 0.207 249 K C 2.349 178.793 176.600 -0.261 0.000 1.049 249 K CA 1.262 57.520 56.287 -0.050 0.000 0.933 249 K CB -0.788 31.747 32.500 0.058 0.000 0.714 249 K HN 0.490 nan 8.250 nan 0.000 0.438 250 I N 0.856 121.148 120.570 -0.462 0.000 2.151 250 I HA -0.289 3.882 4.170 0.002 0.000 0.243 250 I C 2.433 178.316 176.117 -0.389 0.000 1.080 250 I CA 1.424 62.245 61.300 -0.798 0.000 1.339 250 I CB -0.325 37.463 38.000 -0.353 0.000 1.039 250 I HN 0.156 nan 8.210 nan 0.000 0.409 251 V N 0.627 120.413 119.914 -0.214 0.000 2.295 251 V HA -0.299 3.822 4.120 0.002 0.000 0.246 251 V C 2.673 178.707 176.094 -0.100 0.000 1.049 251 V CA 2.253 64.465 62.300 -0.147 0.000 1.024 251 V CB -0.932 30.835 31.823 -0.095 0.000 0.648 251 V HN 0.651 nan 8.190 nan 0.000 0.447 252 S N 0.380 116.032 115.700 -0.080 0.000 2.383 252 S HA -0.062 4.409 4.470 0.002 0.000 0.229 252 S C 1.957 176.552 174.600 -0.008 0.000 1.030 252 S CA 1.914 60.093 58.200 -0.036 0.000 1.002 252 S CB -0.391 62.796 63.200 -0.021 0.000 0.829 252 S HN 1.335 nan 8.310 nan 0.000 0.467 253 G N 1.201 109.988 108.800 -0.023 0.000 2.284 253 G HA2 -0.311 3.650 3.960 0.002 0.000 0.261 253 G HA3 -0.311 3.650 3.960 0.002 0.000 0.261 253 G C 0.086 175.109 174.900 0.204 0.000 0.997 253 G CA 0.546 45.704 45.100 0.096 0.000 0.621 253 G HN 0.676 nan 8.290 nan 0.000 0.534 254 K N 0.338 120.809 120.400 0.119 0.000 2.448 254 K HA 0.493 4.814 4.320 0.002 0.000 0.278 254 K C -0.135 176.485 176.600 0.034 0.000 1.009 254 K CA 0.353 56.668 56.287 0.046 0.000 0.995 254 K CB 2.076 34.574 32.500 -0.005 0.000 0.917 254 K HN 0.336 nan 8.250 nan 0.000 0.481 255 V N 1.242 121.051 119.914 -0.174 0.000 3.114 255 V HA 0.779 4.900 4.120 0.002 0.000 0.308 255 V C -1.160 174.610 176.094 -0.541 0.000 1.168 255 V CA -0.583 61.475 62.300 -0.404 0.000 1.015 255 V CB 2.099 33.528 31.823 -0.657 0.000 1.050 255 V HN 0.926 nan 8.190 nan 0.000 0.433 256 R N 2.937 123.149 120.500 -0.479 0.000 2.778 256 R HA 0.897 5.238 4.340 0.002 0.000 0.277 256 R C -1.611 174.483 176.300 -0.343 0.000 0.977 256 R CA -0.389 55.478 56.100 -0.388 0.000 0.950 256 R CB 1.533 31.747 30.300 -0.143 0.000 1.165 256 R HN 0.656 nan 8.270 nan 0.000 0.474 257 F N 1.130 121.050 119.950 -0.050 0.000 2.495 257 F HA 0.577 5.105 4.527 0.002 0.000 0.327 257 F C -1.928 173.665 175.800 -0.343 0.000 1.103 257 F CA -3.041 54.856 58.000 -0.171 0.000 0.949 257 F CB 2.082 41.068 39.000 -0.023 0.000 1.142 257 F HN 0.398 nan 8.300 nan 0.000 0.457 258 P HA 0.018 nan 4.420 nan 0.000 0.264 258 P C 0.719 177.809 177.300 -0.350 0.000 1.183 258 P CA 0.255 63.018 63.100 -0.562 0.000 0.763 258 P CB 0.566 31.516 31.700 -1.250 0.000 0.807 259 S N 1.838 117.464 115.700 -0.123 0.000 2.465 259 S HA -0.243 4.228 4.470 0.002 0.000 0.241 259 S C 1.532 176.149 174.600 0.029 0.000 1.000 259 S CA 1.470 59.661 58.200 -0.014 0.000 0.964 259 S CB -1.243 61.976 63.200 0.031 0.000 0.763 259 S HN 0.712 nan 8.310 nan 0.000 0.512 260 H N -0.516 118.582 119.070 0.048 0.000 2.482 260 H HA 0.325 4.882 4.556 0.002 0.000 0.286 260 H C 0.406 175.842 175.328 0.180 0.000 1.017 260 H CA -0.275 55.826 56.048 0.089 0.000 1.322 260 H CB -0.876 28.926 29.762 0.066 0.000 1.426 260 H HN 0.417 nan 8.280 nan 0.000 0.546 261 F N 3.470 123.180 119.950 -0.400 0.000 2.569 261 F HA -0.100 4.428 4.527 0.002 0.000 0.395 261 F C 1.131 176.835 175.800 -0.160 0.000 1.028 261 F CA -0.237 57.578 58.000 -0.308 0.000 1.158 261 F CB 0.358 39.089 39.000 -0.449 0.000 1.023 261 F HN 0.383 nan 8.300 nan 0.000 0.547 262 S N 2.054 117.742 115.700 -0.019 0.000 2.598 262 S HA -0.066 4.405 4.470 0.002 0.000 0.256 262 S C 1.227 175.788 174.600 -0.065 0.000 1.350 262 S CA -0.301 57.896 58.200 -0.004 0.000 0.984 262 S CB 1.398 64.623 63.200 0.042 0.000 0.930 262 S HN 0.663 nan 8.310 nan 0.000 0.577 263 S N 0.021 115.711 115.700 -0.017 0.000 2.428 263 S HA -0.060 4.411 4.470 0.002 0.000 0.230 263 S C 0.931 175.509 174.600 -0.038 0.000 1.014 263 S CA 1.134 59.319 58.200 -0.025 0.000 0.957 263 S CB -0.845 62.363 63.200 0.013 0.000 0.784 263 S HN 0.735 nan 8.310 nan 0.000 0.499 264 D N 0.833 121.241 120.400 0.013 0.000 2.249 264 D HA 0.057 4.698 4.640 0.002 0.000 0.205 264 D C 1.646 177.834 176.300 -0.186 0.000 0.962 264 D CA 0.238 54.301 54.000 0.105 0.000 0.860 264 D CB -0.288 40.697 40.800 0.308 0.000 0.955 264 D HN 0.295 nan 8.370 nan 0.000 0.505 265 L N 1.067 121.985 121.223 -0.509 0.000 2.109 265 L HA -0.041 4.300 4.340 0.002 0.000 0.207 265 L C 1.692 178.034 176.870 -0.880 0.000 1.086 265 L CA 1.690 55.841 54.840 -1.148 0.000 0.760 265 L CB -0.208 41.088 42.059 -1.272 0.000 0.910 265 L HN -0.163 nan 8.230 nan 0.000 0.437 266 K N -0.827 119.176 120.400 -0.661 0.000 2.211 266 K HA -0.168 4.153 4.320 0.002 0.000 0.203 266 K C 1.781 178.160 176.600 -0.368 0.000 1.050 266 K CA 1.262 57.119 56.287 -0.718 0.000 0.945 266 K CB -0.215 32.009 32.500 -0.460 0.000 0.732 266 K HN 0.458 nan 8.250 nan 0.000 0.451 267 D N 1.092 121.360 120.400 -0.221 0.000 2.120 267 D HA -0.119 4.522 4.640 0.002 0.000 0.202 267 D C 1.904 178.099 176.300 -0.175 0.000 0.972 267 D CA 0.628 54.591 54.000 -0.062 0.000 0.837 267 D CB 0.224 41.102 40.800 0.130 0.000 0.989 267 D HN 0.027 nan 8.370 nan 0.000 0.469 268 L N 0.911 121.842 121.223 -0.487 0.000 2.201 268 L HA -0.034 4.307 4.340 0.002 0.000 0.212 268 L C 2.056 178.599 176.870 -0.545 0.000 1.105 268 L CA 1.209 55.512 54.840 -0.895 0.000 0.775 268 L CB -0.475 40.773 42.059 -1.352 0.000 0.913 268 L HN 0.058 nan 8.230 nan 0.000 0.440 269 L N -1.269 119.674 121.223 -0.467 0.000 2.270 269 L HA 0.020 4.361 4.340 0.002 0.000 0.210 269 L C 2.598 179.386 176.870 -0.137 0.000 1.104 269 L CA 0.414 55.081 54.840 -0.287 0.000 0.804 269 L CB -0.401 41.501 42.059 -0.261 0.000 0.937 269 L HN 0.151 nan 8.230 nan 0.000 0.450 270 R N 0.268 120.708 120.500 -0.100 0.000 2.115 270 R HA -0.111 4.230 4.340 0.002 0.000 0.230 270 R C 1.657 177.891 176.300 -0.110 0.000 1.111 270 R CA 1.477 57.568 56.100 -0.015 0.000 0.976 270 R CB -0.322 29.993 30.300 0.024 0.000 0.870 270 R HN 0.428 nan 8.270 nan 0.000 0.445 271 N N 0.001 118.528 118.700 -0.289 0.000 2.395 271 N HA 0.025 4.766 4.740 0.002 0.000 0.175 271 N C 1.532 176.940 175.510 -0.168 0.000 1.029 271 N CA 0.452 53.261 53.050 -0.402 0.000 0.897 271 N CB 0.209 37.931 38.487 -1.274 0.000 0.991 271 N HN 0.074 nan 8.380 nan 0.000 0.441 272 L N -0.034 121.108 121.223 -0.136 0.000 2.127 272 L HA 0.094 4.435 4.340 0.002 0.000 0.203 272 L C 0.627 177.518 176.870 0.036 0.000 1.080 272 L CA 0.690 55.548 54.840 0.031 0.000 0.768 272 L CB -0.017 42.054 42.059 0.020 0.000 0.924 272 L HN 0.139 nan 8.230 nan 0.000 0.444 273 L N 0.666 121.817 121.223 -0.120 0.000 2.998 273 L HA 0.127 4.468 4.340 0.002 0.000 0.234 273 L C 0.081 177.019 176.870 0.113 0.000 1.350 273 L CA -0.327 54.321 54.840 -0.321 0.000 1.202 273 L CB -0.273 41.513 42.059 -0.455 0.000 1.583 273 L HN 0.156 nan 8.230 nan 0.000 0.456 274 Q N -0.107 119.854 119.800 0.269 0.000 2.294 274 Q HA 0.145 4.486 4.340 0.002 0.000 0.257 274 Q C 0.689 176.910 176.000 0.369 0.000 0.955 274 Q CA -0.022 55.937 55.803 0.260 0.000 0.936 274 Q CB 1.724 30.562 28.738 0.166 0.000 1.188 274 Q HN 0.189 nan 8.270 nan 0.000 0.420 275 V N 2.679 122.763 119.914 0.283 0.000 2.515 275 V HA -0.117 4.004 4.120 0.002 0.000 0.250 275 V C 0.556 176.686 176.094 0.060 0.000 1.058 275 V CA 1.608 63.994 62.300 0.144 0.000 1.064 275 V CB -0.397 31.472 31.823 0.077 0.000 0.675 275 V HN 0.798 nan 8.190 nan 0.000 0.461 276 D N 0.899 121.347 120.400 0.080 0.000 2.374 276 D HA 0.140 4.782 4.640 0.002 0.000 0.240 276 D C 1.090 177.435 176.300 0.076 0.000 1.229 276 D CA -0.383 53.649 54.000 0.054 0.000 0.895 276 D CB 1.045 41.876 40.800 0.052 0.000 1.046 276 D HN 0.231 nan 8.370 nan 0.000 0.498 277 L N 2.403 123.658 121.223 0.053 0.000 2.353 277 L HA -0.008 4.333 4.340 0.002 0.000 0.220 277 L C 1.613 178.530 176.870 0.079 0.000 1.133 277 L CA 1.785 56.671 54.840 0.076 0.000 0.798 277 L CB -1.343 40.738 42.059 0.037 0.000 0.922 277 L HN 0.369 nan 8.230 nan 0.000 0.445 278 T N -4.533 110.057 114.554 0.059 0.000 3.194 278 T HA 0.169 4.520 4.350 0.002 0.000 0.251 278 T C 1.224 175.969 174.700 0.075 0.000 1.132 278 T CA 0.380 62.512 62.100 0.054 0.000 1.028 278 T CB -0.239 68.650 68.868 0.034 0.000 0.976 278 T HN 0.564 nan 8.240 nan 0.000 0.535 279 K N -0.136 120.324 120.400 0.101 0.000 2.521 279 K HA 0.238 4.559 4.320 0.002 0.000 0.213 279 K C 0.712 177.420 176.600 0.181 0.000 1.223 279 K CA -0.469 55.894 56.287 0.127 0.000 1.013 279 K CB 0.969 33.530 32.500 0.102 0.000 1.017 279 K HN 0.184 nan 8.250 nan 0.000 0.591 280 R N 1.346 121.958 120.500 0.187 0.000 2.491 280 R HA 0.088 4.429 4.340 0.002 0.000 0.283 280 R C -0.690 175.786 176.300 0.294 0.000 1.072 280 R CA -0.337 55.903 56.100 0.234 0.000 1.048 280 R CB 0.266 30.725 30.300 0.265 0.000 0.983 280 R HN -0.247 nan 8.270 nan 0.000 0.450 281 F N 2.980 122.943 119.950 0.021 0.000 2.572 281 F HA 0.161 4.690 4.527 0.002 0.000 0.370 281 F C 1.656 177.286 175.800 -0.283 0.000 1.103 281 F CA 1.469 59.420 58.000 -0.081 0.000 1.286 281 F CB 1.079 40.045 39.000 -0.058 0.000 1.105 281 F HN 0.888 nan 8.300 nan 0.000 0.583 282 G N 3.062 111.665 108.800 -0.329 0.000 2.213 282 G HA2 -0.319 3.642 3.960 0.002 0.000 0.226 282 G HA3 -0.319 3.642 3.960 0.002 0.000 0.226 282 G C 0.880 175.664 174.900 -0.193 0.000 0.992 282 G CA 0.274 44.916 45.100 -0.764 0.000 0.632 282 G HN 0.696 nan 8.290 nan 0.000 0.511 283 N N -0.120 118.571 118.700 -0.015 0.000 2.170 283 N HA 0.298 5.039 4.740 0.002 0.000 0.222 283 N C 0.938 176.473 175.510 0.041 0.000 1.218 283 N CA -0.198 52.905 53.050 0.087 0.000 0.889 283 N CB 0.347 38.927 38.487 0.155 0.000 1.083 283 N HN 0.452 nan 8.380 nan 0.000 0.520 284 L N 0.890 122.110 121.223 -0.004 0.000 2.567 284 L HA 0.305 4.646 4.340 0.002 0.000 0.238 284 L C 2.255 179.106 176.870 -0.031 0.000 1.168 284 L CA -0.241 54.593 54.840 -0.009 0.000 0.817 284 L CB 0.127 42.171 42.059 -0.024 0.000 1.409 284 L HN -0.071 nan 8.230 nan 0.000 0.502 285 K N 0.094 120.477 120.400 -0.029 0.000 2.034 285 K HA -0.206 4.115 4.320 0.002 0.000 0.214 285 K C 1.432 178.003 176.600 -0.048 0.000 1.051 285 K CA 2.376 58.645 56.287 -0.031 0.000 0.931 285 K CB -1.172 31.313 32.500 -0.026 0.000 0.715 285 K HN 0.683 nan 8.250 nan 0.000 0.446 286 N N 0.268 118.920 118.700 -0.080 0.000 2.571 286 N HA 0.090 4.831 4.740 0.002 0.000 0.189 286 N C 1.365 176.808 175.510 -0.111 0.000 1.154 286 N CA 0.889 53.880 53.050 -0.098 0.000 0.907 286 N CB -0.139 38.270 38.487 -0.130 0.000 0.977 286 N HN 0.754 nan 8.380 nan 0.000 0.449 287 G N 0.885 109.626 108.800 -0.098 0.000 2.611 287 G HA2 -0.388 3.573 3.960 0.002 0.000 0.301 287 G HA3 -0.388 3.573 3.960 0.002 0.000 0.301 287 G C 1.027 175.817 174.900 -0.184 0.000 1.233 287 G CA 0.483 45.536 45.100 -0.079 0.000 0.993 287 G HN 0.270 nan 8.290 nan 0.000 0.553 288 V N 1.537 121.379 119.914 -0.121 0.000 2.720 288 V HA -0.131 3.990 4.120 0.002 0.000 0.256 288 V C 2.348 178.276 176.094 -0.276 0.000 1.082 288 V CA 3.028 65.187 62.300 -0.235 0.000 1.101 288 V CB -0.922 30.915 31.823 0.023 0.000 0.693 288 V HN 0.646 nan 8.190 nan 0.000 0.479 289 N N 0.037 118.604 118.700 -0.221 0.000 2.166 289 N HA -0.183 4.558 4.740 0.002 0.000 0.186 289 N C 1.406 176.779 175.510 -0.229 0.000 1.019 289 N CA 1.498 54.417 53.050 -0.218 0.000 0.856 289 N CB -0.175 38.215 38.487 -0.161 0.000 0.993 289 N HN 0.537 nan 8.380 nan 0.000 0.426 290 D N 1.046 121.242 120.400 -0.340 0.000 2.133 290 D HA -0.150 4.491 4.640 0.002 0.000 0.195 290 D C 1.881 177.991 176.300 -0.317 0.000 0.997 290 D CA 0.888 54.575 54.000 -0.522 0.000 0.840 290 D CB -0.246 39.901 40.800 -1.088 0.000 0.947 290 D HN 0.375 nan 8.370 nan 0.000 0.452 291 I N 0.668 121.110 120.570 -0.214 0.000 2.202 291 I HA -0.217 3.954 4.170 0.002 0.000 0.242 291 I C 2.096 178.387 176.117 0.290 0.000 1.091 291 I CA 1.056 62.447 61.300 0.151 0.000 1.368 291 I CB -0.192 37.780 38.000 -0.047 0.000 1.058 291 I HN -0.087 nan 8.210 nan 0.000 0.410 292 K N 0.788 121.168 120.400 -0.033 0.000 2.442 292 K HA -0.078 4.243 4.320 0.002 0.000 0.198 292 K C 0.869 177.610 176.600 0.236 0.000 1.042 292 K CA 1.056 57.299 56.287 -0.074 0.000 0.958 292 K CB -0.276 31.846 32.500 -0.629 0.000 0.766 292 K HN 0.475 nan 8.250 nan 0.000 0.474 293 N N -0.469 118.342 118.700 0.186 0.000 2.184 293 N HA -0.030 4.711 4.740 0.002 0.000 0.206 293 N C -0.104 175.542 175.510 0.227 0.000 1.151 293 N CA -0.208 52.950 53.050 0.179 0.000 0.878 293 N CB 0.391 38.909 38.487 0.052 0.000 1.014 293 N HN 0.114 nan 8.380 nan 0.000 0.512 294 H N 2.099 121.353 119.070 0.306 0.000 2.871 294 H HA 0.067 4.624 4.556 0.002 0.000 0.355 294 H C 0.869 176.369 175.328 0.285 0.000 1.092 294 H CA 0.687 56.939 56.048 0.341 0.000 1.420 294 H CB 0.941 30.978 29.762 0.458 0.000 1.400 294 H HN -0.074 nan 8.280 nan 0.000 0.604 295 K N 3.176 123.518 120.400 -0.096 0.000 2.074 295 K HA -0.223 4.098 4.320 0.002 0.000 0.209 295 K C 2.041 178.802 176.600 0.267 0.000 1.048 295 K CA 1.237 57.575 56.287 0.085 0.000 0.926 295 K CB -0.422 32.068 32.500 -0.015 0.000 0.713 295 K HN 0.666 nan 8.250 nan 0.000 0.444 296 W N 0.720 122.201 121.300 0.302 0.000 2.342 296 W HA -0.129 4.532 4.660 0.002 0.000 0.297 296 W C 1.227 177.682 176.519 -0.105 0.000 1.213 296 W CA 1.203 58.537 57.345 -0.017 0.000 1.251 296 W CB -0.392 28.905 29.460 -0.271 0.000 1.136 296 W HN -0.054 nan 8.180 nan 0.000 0.526 297 F N -0.079 120.022 119.950 0.252 0.000 2.701 297 F HA 0.207 4.735 4.527 0.002 0.000 0.295 297 F C 1.986 177.801 175.800 0.026 0.000 1.165 297 F CA 0.067 58.109 58.000 0.070 0.000 1.399 297 F CB -0.486 38.742 39.000 0.381 0.000 0.996 297 F HN -0.073 nan 8.300 nan 0.000 0.513 298 A N -0.063 122.836 122.820 0.131 0.000 1.930 298 A HA -0.180 4.141 4.320 0.002 0.000 0.217 298 A C 2.203 179.785 177.584 -0.004 0.000 1.175 298 A CA 2.044 54.128 52.037 0.078 0.000 0.627 298 A CB -0.934 18.090 19.000 0.041 0.000 0.815 298 A HN 0.363 nan 8.150 nan 0.000 0.443 299 T N -3.057 111.445 114.554 -0.087 0.000 3.144 299 T HA 0.182 4.533 4.350 0.002 0.000 0.249 299 T C 0.444 175.034 174.700 -0.184 0.000 1.089 299 T CA 0.456 62.481 62.100 -0.124 0.000 0.989 299 T CB -0.437 68.340 68.868 -0.152 0.000 0.992 299 T HN 0.161 nan 8.240 nan 0.000 0.540 300 T N 3.060 117.463 114.554 -0.252 0.000 2.856 300 T HA 0.289 4.640 4.350 0.002 0.000 0.292 300 T C -0.537 173.826 174.700 -0.561 0.000 0.980 300 T CA -0.427 61.373 62.100 -0.500 0.000 1.091 300 T CB 1.150 69.484 68.868 -0.891 0.000 0.936 300 T HN 0.147 nan 8.240 nan 0.000 0.503 301 D N 1.964 122.097 120.400 -0.444 0.000 2.485 301 D HA 0.215 4.856 4.640 0.002 0.000 0.221 301 D C 0.374 176.529 176.300 -0.243 0.000 1.112 301 D CA -0.802 53.044 54.000 -0.257 0.000 0.911 301 D CB 0.187 40.922 40.800 -0.108 0.000 1.019 301 D HN 0.588 nan 8.370 nan 0.000 0.516 302 W N 2.878 124.174 121.300 -0.008 0.000 2.318 302 W HA -0.232 4.429 4.660 0.001 0.000 0.313 302 W C 2.241 178.788 176.519 0.046 0.000 1.221 302 W CA 0.752 58.097 57.345 -0.000 0.000 1.266 302 W CB -0.548 28.898 29.460 -0.023 0.000 1.150 302 W HN 0.479 nan 8.180 nan 0.000 0.496 303 I N -0.410 120.298 120.570 0.229 0.000 2.208 303 I HA -0.202 3.969 4.170 0.002 0.000 0.245 303 I C 2.313 178.524 176.117 0.157 0.000 1.097 303 I CA 1.963 63.353 61.300 0.149 0.000 1.363 303 I CB -1.698 36.352 38.000 0.084 0.000 1.051 303 I HN -0.053 nan 8.210 nan 0.000 0.413 304 A N 1.261 124.143 122.820 0.104 0.000 1.873 304 A HA 0.005 4.326 4.320 0.002 0.000 0.215 304 A C 2.729 180.393 177.584 0.134 0.000 1.186 304 A CA 3.057 55.148 52.037 0.091 0.000 0.616 304 A CB -1.543 17.485 19.000 0.047 0.000 0.823 304 A HN 0.576 nan 8.150 nan 0.000 0.442 305 I N -1.198 119.442 120.570 0.117 0.000 2.151 305 I HA -0.256 3.915 4.170 0.002 0.000 0.243 305 I C 2.615 178.932 176.117 0.334 0.000 1.080 305 I CA 2.669 64.057 61.300 0.146 0.000 1.339 305 I CB -1.833 36.166 38.000 -0.003 0.000 1.039 305 I HN 0.648 nan 8.210 nan 0.000 0.409 306 Y N 0.943 121.363 120.300 0.201 0.000 2.165 306 Y HA -0.286 4.266 4.550 0.002 0.000 0.286 306 Y C 2.612 178.469 175.900 -0.073 0.000 1.155 306 Y CA 2.368 60.531 58.100 0.106 0.000 1.164 306 Y CB -0.239 38.210 38.460 -0.019 0.000 0.978 306 Y HN 0.576 nan 8.280 nan 0.000 0.513 307 Q N 0.381 120.215 119.800 0.056 0.000 2.482 307 Q HA 0.018 4.359 4.340 0.002 0.000 0.209 307 Q C 0.094 175.998 176.000 -0.161 0.000 0.961 307 Q CA 0.631 56.383 55.803 -0.085 0.000 0.945 307 Q CB 0.029 28.798 28.738 0.052 0.000 1.012 307 Q HN 0.495 nan 8.270 nan 0.000 0.515 308 R N 0.374 120.813 120.500 -0.102 0.000 3.770 308 R HA -0.115 4.226 4.340 0.002 0.000 0.305 308 R C -0.591 175.678 176.300 -0.052 0.000 1.184 308 R CA 0.512 56.461 56.100 -0.251 0.000 0.823 308 R CB -1.169 28.713 30.300 -0.696 0.000 1.285 308 R HN 0.035 nan 8.270 nan 0.000 0.499 309 K N 0.870 121.305 120.400 0.058 0.000 2.758 309 K HA 0.411 4.732 4.320 0.002 0.000 0.250 309 K C 0.260 176.937 176.600 0.127 0.000 1.268 309 K CA 0.477 56.804 56.287 0.067 0.000 1.228 309 K CB 0.752 33.276 32.500 0.039 0.000 1.715 309 K HN 0.344 nan 8.250 nan 0.000 0.334 310 V N -0.990 119.063 119.914 0.233 0.000 2.852 310 V HA 0.470 4.591 4.120 0.002 0.000 0.300 310 V C -0.279 175.967 176.094 0.252 0.000 1.205 310 V CA -1.039 61.398 62.300 0.227 0.000 0.940 310 V CB 1.369 33.357 31.823 0.276 0.000 1.047 310 V HN 0.280 nan 8.190 nan 0.000 0.429 311 E N 3.167 123.412 120.200 0.076 0.000 2.299 311 E HA 0.702 5.054 4.350 0.002 0.000 0.272 311 E C 0.472 176.931 176.600 -0.235 0.000 1.043 311 E CA 0.038 56.423 56.400 -0.024 0.000 0.895 311 E CB 1.004 30.662 29.700 -0.071 0.000 1.011 311 E HN 2.563 nan 8.360 nan 0.000 0.432 312 A N 4.363 126.986 122.820 -0.328 0.000 2.498 312 A HA 0.424 4.745 4.320 0.002 0.000 0.239 312 A C -0.802 176.356 177.584 -0.710 0.000 1.068 312 A CA -0.317 51.188 52.037 -0.887 0.000 0.766 312 A CB 0.265 18.950 19.000 -0.525 0.000 1.003 312 A HN 0.663 nan 8.150 nan 0.000 0.497 313 P HA 0.095 nan 4.420 nan 0.000 0.245 313 P C -0.409 176.594 177.300 -0.496 0.000 1.212 313 P CA 0.799 63.512 63.100 -0.645 0.000 0.774 313 P CB -0.076 31.181 31.700 -0.738 0.000 0.999 314 F N 0.430 119.981 119.950 -0.665 0.000 2.639 314 F HA 0.450 4.978 4.527 0.002 0.000 0.326 314 F C -1.937 173.702 175.800 -0.268 0.000 1.150 314 F CA -1.118 56.624 58.000 -0.430 0.000 1.057 314 F CB 1.081 39.793 39.000 -0.479 0.000 1.300 314 F HN -0.356 nan 8.300 nan 0.000 0.486 315 I N 7.314 127.379 120.570 -0.842 0.000 2.418 315 I HA 0.373 4.544 4.170 0.002 0.000 0.287 315 I C -2.254 173.378 176.117 -0.809 0.000 1.008 315 I CA -1.970 58.995 61.300 -0.558 0.000 1.104 315 I CB 1.982 39.804 38.000 -0.297 0.000 1.264 315 I HN 0.428 nan 8.210 nan 0.000 0.438 316 P HA 0.052 nan 4.420 nan 0.000 0.269 316 P C -0.198 177.039 177.300 -0.106 0.000 1.217 316 P CA -0.205 62.808 63.100 -0.146 0.000 0.783 316 P CB 0.417 32.200 31.700 0.137 0.000 0.898 317 K N 0.212 120.614 120.400 0.003 0.000 2.378 317 K HA 0.502 4.823 4.320 0.002 0.000 0.288 317 K C -0.270 176.352 176.600 0.037 0.000 1.057 317 K CA 0.058 56.347 56.287 0.002 0.000 0.971 317 K CB -1.065 31.458 32.500 0.037 0.000 0.975 317 K HN 0.502 nan 8.250 nan 0.000 0.475 318 F N 1.644 121.603 119.950 0.014 0.000 2.445 318 F HA 0.665 5.193 4.527 0.002 0.000 0.348 318 F C 0.817 176.635 175.800 0.031 0.000 1.125 318 F CA -0.853 57.168 58.000 0.035 0.000 0.983 318 F CB 0.272 39.286 39.000 0.023 0.000 1.198 318 F HN 0.983 nan 8.300 nan 0.000 0.436 319 K N 1.804 122.231 120.400 0.045 0.000 2.260 319 K HA 0.793 5.114 4.320 0.002 0.000 0.191 319 K C 1.241 177.862 176.600 0.036 0.000 1.076 319 K CA 0.822 57.131 56.287 0.037 0.000 1.077 319 K CB -0.717 31.808 32.500 0.041 0.000 1.423 319 K HN 2.078 nan 8.250 nan 0.000 0.462 320 G N -0.855 107.970 108.800 0.040 0.000 3.243 320 G HA2 0.538 4.499 3.960 0.002 0.000 0.248 320 G HA3 0.538 4.499 3.960 0.002 0.000 0.248 320 G C -2.609 172.319 174.900 0.046 0.000 1.267 320 G CA -0.713 44.411 45.100 0.041 0.000 0.906 320 G HN 0.363 nan 8.290 nan 0.000 0.592 321 P HA 0.285 nan 4.420 nan 0.000 0.257 321 P C 0.707 177.961 177.300 -0.076 0.000 1.189 321 P CA 1.782 64.921 63.100 0.065 0.000 0.780 321 P CB 0.593 32.370 31.700 0.128 0.000 0.772 322 G N 2.631 111.267 108.800 -0.274 0.000 2.176 322 G HA2 -0.224 3.737 3.960 0.002 0.000 0.232 322 G HA3 -0.224 3.737 3.960 0.002 0.000 0.232 322 G C 0.186 174.983 174.900 -0.173 0.000 0.986 322 G CA -0.189 44.562 45.100 -0.582 0.000 0.643 322 G HN 0.648 nan 8.290 nan 0.000 0.522 323 D N 1.259 121.665 120.400 0.010 0.000 2.479 323 D HA 0.248 4.889 4.640 0.002 0.000 0.257 323 D C 0.946 177.351 176.300 0.176 0.000 1.230 323 D CA 1.386 55.440 54.000 0.090 0.000 0.912 323 D CB 0.648 41.517 40.800 0.115 0.000 1.130 323 D HN 0.220 nan 8.370 nan 0.000 0.515 324 T N 1.182 115.813 114.554 0.128 0.000 3.308 324 T HA 0.141 4.492 4.350 0.002 0.000 0.270 324 T C 1.254 176.100 174.700 0.244 0.000 0.992 324 T CA 0.253 62.453 62.100 0.168 0.000 0.931 324 T CB -0.354 68.528 68.868 0.023 0.000 1.142 324 T HN 0.310 nan 8.240 nan 0.000 0.525 325 S N 0.687 116.540 115.700 0.254 0.000 2.456 325 S HA 0.047 4.518 4.470 0.002 0.000 0.224 325 S C 1.563 176.305 174.600 0.236 0.000 1.035 325 S CA 0.076 58.400 58.200 0.207 0.000 0.940 325 S CB -0.398 62.885 63.200 0.137 0.000 0.799 325 S HN 0.521 nan 8.310 nan 0.000 0.508 326 N N 1.079 119.967 118.700 0.313 0.000 2.609 326 N HA 0.189 4.930 4.740 0.002 0.000 0.190 326 N C -0.849 174.681 175.510 0.034 0.000 1.157 326 N CA 0.509 53.658 53.050 0.165 0.000 0.918 326 N CB -0.285 38.306 38.487 0.173 0.000 0.978 326 N HN 0.399 nan 8.380 nan 0.000 0.448 327 F N 0.502 120.538 119.950 0.142 0.000 2.480 327 F HA 0.333 4.861 4.527 0.002 0.000 0.329 327 F C 0.865 176.740 175.800 0.124 0.000 1.091 327 F CA -1.552 56.551 58.000 0.173 0.000 0.972 327 F CB 0.892 40.037 39.000 0.240 0.000 1.150 327 F HN -0.197 nan 8.300 nan 0.000 0.467 328 D N 0.922 121.469 120.400 0.245 0.000 2.232 328 D HA 0.023 4.664 4.640 0.002 0.000 0.242 328 D C -0.410 175.894 176.300 0.007 0.000 1.330 328 D CA 0.364 54.388 54.000 0.041 0.000 0.954 328 D CB 0.464 41.196 40.800 -0.113 0.000 1.202 328 D HN 0.385 nan 8.370 nan 0.000 0.530 329 D N -1.085 119.199 120.400 -0.192 0.000 2.272 329 D HA 0.407 5.048 4.640 0.002 0.000 0.247 329 D C -0.708 175.364 176.300 -0.381 0.000 0.990 329 D CA -0.175 53.752 54.000 -0.121 0.000 0.931 329 D CB 1.131 41.899 40.800 -0.052 0.000 1.195 329 D HN 0.232 nan 8.370 nan 0.000 0.477 330 Y N -0.068 120.279 120.300 0.078 0.000 2.504 330 Y HA 0.084 4.635 4.550 0.002 0.000 0.344 330 Y C 0.314 176.247 175.900 0.055 0.000 1.023 330 Y CA -0.925 57.216 58.100 0.069 0.000 1.020 330 Y CB 1.556 40.062 38.460 0.076 0.000 1.282 330 Y HN 0.078 nan 8.280 nan 0.000 0.454 331 E N 3.152 123.478 120.200 0.211 0.000 2.351 331 E HA -0.054 4.297 4.350 0.002 0.000 0.241 331 E C -0.553 176.121 176.600 0.123 0.000 1.243 331 E CA 0.247 56.727 56.400 0.134 0.000 0.963 331 E CB 0.047 29.817 29.700 0.116 0.000 1.042 331 E HN 0.460 nan 8.360 nan 0.000 0.468 332 E N 2.427 122.689 120.200 0.104 0.000 2.493 332 E HA -0.044 4.307 4.350 0.002 0.000 0.255 332 E C -0.185 176.456 176.600 0.068 0.000 0.999 332 E CA 0.623 57.073 56.400 0.084 0.000 0.934 332 E CB 0.243 29.985 29.700 0.070 0.000 0.940 332 E HN 0.353 nan 8.360 nan 0.000 0.473 333 E N 2.728 122.967 120.200 0.064 0.000 2.518 333 E HA 0.122 4.473 4.350 0.002 0.000 0.240 333 E C -0.593 176.038 176.600 0.051 0.000 0.996 333 E CA -0.585 55.849 56.400 0.055 0.000 0.768 333 E CB 0.972 30.706 29.700 0.057 0.000 1.329 333 E HN 0.270 nan 8.360 nan 0.000 0.408 334 E N 2.412 122.640 120.200 0.047 0.000 2.739 334 E HA -0.114 4.237 4.350 0.002 0.000 0.278 334 E C -0.515 176.115 176.600 0.049 0.000 0.978 334 E CA 0.744 57.171 56.400 0.045 0.000 0.978 334 E CB 0.322 30.046 29.700 0.039 0.000 0.982 334 E HN 0.519 nan 8.360 nan 0.000 0.469 335 I N -0.766 119.837 120.570 0.054 0.000 2.466 335 I HA 0.760 4.931 4.170 0.002 0.000 0.289 335 I C -0.204 175.953 176.117 0.067 0.000 1.026 335 I CA -0.983 60.357 61.300 0.066 0.000 1.078 335 I CB 1.810 39.865 38.000 0.091 0.000 1.249 335 I HN 0.362 nan 8.210 nan 0.000 0.429 336 R N 5.066 125.604 120.500 0.063 0.000 2.562 336 R HA 0.807 5.148 4.340 0.002 0.000 0.298 336 R C -0.076 176.266 176.300 0.071 0.000 0.961 336 R CA -0.158 55.978 56.100 0.059 0.000 0.881 336 R CB 1.068 31.394 30.300 0.043 0.000 1.159 336 R HN 0.870 nan 8.270 nan 0.000 0.450 340 N N 2.056 120.766 118.700 0.017 0.000 2.461 340 N HA 0.374 5.115 4.740 0.002 0.000 0.284 340 N C -0.963 174.555 175.510 0.014 0.000 1.049 340 N CA -0.316 52.743 53.050 0.015 0.000 0.889 340 N CB 2.493 40.988 38.487 0.012 0.000 1.365 340 N HN 0.661 nan 8.380 nan 0.000 0.499 341 E N 1.925 122.134 120.200 0.016 0.000 2.392 341 E HA 0.038 4.389 4.350 0.002 0.000 0.264 341 E C -0.719 175.889 176.600 0.013 0.000 1.024 341 E CA 0.067 56.475 56.400 0.014 0.000 0.903 341 E CB 0.544 30.257 29.700 0.022 0.000 0.963 341 E HN 0.139 nan 8.360 nan 0.000 0.432 342 K N 2.802 123.207 120.400 0.008 0.000 2.345 342 K HA 0.230 4.551 4.320 0.002 0.000 0.255 342 K C -0.476 176.153 176.600 0.048 0.000 0.934 342 K CA -0.688 55.608 56.287 0.015 0.000 0.801 342 K CB 1.318 33.817 32.500 -0.002 0.000 1.137 342 K HN 0.765 nan 8.250 nan 0.000 0.424 343 C N 1.275 120.612 119.300 0.060 0.000 3.727 343 C HA -0.131 4.330 4.460 0.002 0.000 0.293 343 C C 1.672 176.767 174.990 0.174 0.000 1.339 343 C CA 0.245 59.324 59.018 0.101 0.000 2.150 343 C CB -2.535 25.307 27.740 0.170 0.000 1.383 343 C HN 1.029 nan 8.230 nan 0.000 0.614 344 G N 1.131 109.991 108.800 0.100 0.000 2.453 344 G HA2 -0.082 3.879 3.960 0.002 0.000 0.215 344 G HA3 -0.082 3.879 3.960 0.002 0.000 0.215 344 G C 1.404 176.358 174.900 0.091 0.000 1.147 344 G CA 0.555 45.722 45.100 0.112 0.000 0.802 344 G HN 0.876 nan 8.290 nan 0.000 0.535 345 K N 0.473 120.892 120.400 0.033 0.000 2.432 345 K HA 0.157 4.478 4.320 0.002 0.000 0.196 345 K C 1.339 177.902 176.600 -0.061 0.000 1.038 345 K CA 0.877 57.162 56.287 -0.003 0.000 0.986 345 K CB 0.081 32.572 32.500 -0.014 0.000 0.782 345 K HN 0.225 nan 8.250 nan 0.000 0.485 346 E N -0.335 119.784 120.200 -0.135 0.000 2.444 346 E HA 0.098 4.449 4.350 0.002 0.000 0.191 346 E C -0.547 175.626 176.600 -0.711 0.000 1.041 346 E CA -0.015 56.151 56.400 -0.390 0.000 0.883 346 E CB 0.260 29.665 29.700 -0.492 0.000 1.024 346 E HN 0.306 nan 8.360 nan 0.000 0.470 347 F N -1.995 117.946 119.950 -0.016 0.000 2.936 347 F HA 0.054 4.582 4.527 0.002 0.000 0.334 347 F C 1.810 177.642 175.800 0.053 0.000 1.170 347 F CA -0.156 57.847 58.000 0.004 0.000 1.104 347 F CB 0.355 39.304 39.000 -0.084 0.000 1.216 347 F HN -0.082 nan 8.300 nan 0.000 0.518 348 T N -0.803 113.834 114.554 0.138 0.000 2.896 348 T HA -0.225 4.127 4.350 0.002 0.000 0.270 348 T C 1.604 176.371 174.700 0.110 0.000 1.104 348 T CA 2.392 64.557 62.100 0.109 0.000 1.115 348 T CB -0.082 68.816 68.868 0.050 0.000 0.843 348 T HN 0.472 nan 8.240 nan 0.000 0.523 349 E N -1.001 119.272 120.200 0.122 0.000 2.112 349 E HA 0.138 4.489 4.350 0.002 0.000 0.190 349 E C 0.598 177.258 176.600 0.101 0.000 0.979 349 E CA -0.135 56.308 56.400 0.073 0.000 0.814 349 E CB -0.024 29.694 29.700 0.031 0.000 0.762 349 E HN 0.545 nan 8.360 nan 0.000 0.460 350 F N 0.000 119.980 119.950 0.050 0.000 2.286 350 F HA 0.000 4.528 4.527 0.002 0.000 0.279 350 F CA 0.000 58.022 58.000 0.036 0.000 1.383 350 F CB 0.000 39.026 39.000 0.043 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574