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 1dcu_1_A DATA FIRST_RESID 12 DATA SEQUENCE KRSGYEIITL TSWLLQQEQK GIIDAELTIV LSSISMACKQ IASLVQRANI DATA SEQUENCE SNLTGTXXXX XXXXEDQKKL DVISNEVFSN CLRSSGRTGI IASEEEDVPV DATA SEQUENCE AVEESYSGNY IVVFDPLDGS SNLDAAVSTG SIFGIYSPND EcLPXXXXXX DATA SEQUENCE XXNTLGTEEQ RcIVNVCQPG SNLLAAGYCM YSSSVIFVLT IGKGVFVFTL DATA SEQUENCE DPLYGEFVLT QENLQIPKSG KIYSFNEGNY KLWDENLKKY IDDLKEPGPS DATA SEQUENCE GKPYSARYIG SLVGDFHRTL LYGGIYGYPR DKKSKNGKLR LLYECAPMSF DATA SEQUENCE IVEQAGGKGS DGHQRVLDIQ PTEIHQRVPL YIGSTEEVEK VEKYLA 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.640 176.600 0.067 0.000 0.988 12 K CA 0.000 56.330 56.287 0.072 0.000 0.838 12 K CB 0.000 32.538 32.500 0.063 0.000 1.064 13 R N -0.167 120.387 120.500 0.091 0.000 3.045 13 R HA 0.838 5.180 4.340 0.003 0.000 0.245 13 R C 1.761 178.108 176.300 0.078 0.000 1.333 13 R CA 1.047 57.193 56.100 0.076 0.000 1.036 13 R CB -0.188 30.160 30.300 0.081 0.000 1.340 13 R HN 2.094 nan 8.270 nan 0.000 0.488 14 S N -1.283 114.458 115.700 0.068 0.000 2.472 14 S HA 0.080 4.552 4.470 0.003 0.000 0.292 14 S C 1.370 176.007 174.600 0.061 0.000 1.175 14 S CA 1.859 60.095 58.200 0.060 0.000 1.249 14 S CB -0.876 62.362 63.200 0.063 0.000 1.208 14 S HN 2.637 nan 8.310 nan 0.000 0.442 15 G N -0.568 108.299 108.800 0.112 0.000 2.333 15 G HA2 0.475 4.437 3.960 0.003 0.000 0.330 15 G HA3 0.475 4.437 3.960 0.003 0.000 0.330 15 G C -1.253 173.751 174.900 0.174 0.000 1.465 15 G CA -0.463 44.672 45.100 0.059 0.000 0.996 15 G HN 1.526 nan 8.290 nan 0.000 0.655 16 Y N -2.274 118.037 120.300 0.017 0.000 2.702 16 Y HA 0.803 5.355 4.550 0.003 0.000 0.336 16 Y C -1.001 174.914 175.900 0.025 0.000 1.203 16 Y CA -1.111 57.002 58.100 0.021 0.000 1.072 16 Y CB 1.345 39.819 38.460 0.023 0.000 1.327 16 Y HN 0.750 nan 8.280 nan 0.000 0.456 17 E N 3.536 123.835 120.200 0.164 0.000 2.133 17 E HA 0.507 4.859 4.350 0.003 0.000 0.274 17 E C -1.023 175.695 176.600 0.197 0.000 0.930 17 E CA -1.003 55.451 56.400 0.090 0.000 0.770 17 E CB 1.061 30.808 29.700 0.079 0.000 1.104 17 E HN 0.692 nan 8.360 nan 0.000 0.403 18 I N 3.766 124.427 120.570 0.152 0.000 2.328 18 I HA 0.404 4.576 4.170 0.003 0.000 0.287 18 I C -0.529 175.675 176.117 0.144 0.000 1.012 18 I CA -0.827 60.588 61.300 0.191 0.000 1.195 18 I CB 0.730 38.859 38.000 0.215 0.000 1.350 18 I HN 0.387 nan 8.210 nan 0.000 0.464 19 I N 6.351 127.026 120.570 0.175 0.000 2.307 19 I HA 0.207 4.379 4.170 0.003 0.000 0.289 19 I C 1.034 177.303 176.117 0.253 0.000 1.021 19 I CA -0.111 61.313 61.300 0.207 0.000 1.224 19 I CB 1.560 39.717 38.000 0.261 0.000 1.376 19 I HN 0.691 nan 8.210 nan 0.000 0.470 20 T N 2.511 117.193 114.554 0.213 0.000 2.828 20 T HA 0.176 4.528 4.350 0.003 0.000 0.290 20 T C 1.087 175.939 174.700 0.253 0.000 1.019 20 T CA -0.619 61.614 62.100 0.221 0.000 1.031 20 T CB 1.644 70.597 68.868 0.141 0.000 1.001 20 T HN 0.439 nan 8.240 nan 0.000 0.531 21 L N 1.510 122.822 121.223 0.148 0.000 2.046 21 L HA 0.000 4.342 4.340 0.003 0.000 0.208 21 L C 2.551 179.436 176.870 0.024 0.000 1.077 21 L CA 2.172 56.941 54.840 -0.119 0.000 0.747 21 L CB -1.644 40.124 42.059 -0.485 0.000 0.896 21 L HN 0.971 nan 8.230 nan 0.000 0.432 22 T N -0.913 113.659 114.554 0.031 0.000 2.652 22 T HA -0.174 4.178 4.350 0.003 0.000 0.267 22 T C 1.980 176.720 174.700 0.067 0.000 1.039 22 T CA 1.800 63.917 62.100 0.029 0.000 1.153 22 T CB -0.467 68.414 68.868 0.021 0.000 0.863 22 T HN 0.405 nan 8.240 nan 0.000 0.428 23 S N -0.006 115.754 115.700 0.100 0.000 2.370 23 S HA -0.134 4.338 4.470 0.003 0.000 0.226 23 S C 1.567 176.251 174.600 0.140 0.000 1.033 23 S CA 1.278 59.537 58.200 0.099 0.000 1.011 23 S CB -0.502 62.767 63.200 0.116 0.000 0.852 23 S HN 0.661 nan 8.310 nan 0.000 0.457 24 W N 2.005 123.331 121.300 0.044 0.000 2.374 24 W HA -0.045 4.616 4.660 0.002 0.000 0.288 24 W C 1.624 178.134 176.519 -0.014 0.000 1.218 24 W CA 1.020 58.399 57.345 0.057 0.000 1.245 24 W CB -0.283 29.302 29.460 0.208 0.000 1.126 24 W HN 0.218 nan 8.180 nan 0.000 0.545 25 L N -0.279 121.014 121.223 0.116 0.000 2.109 25 L HA -0.168 4.174 4.340 0.003 0.000 0.207 25 L C 2.364 179.144 176.870 -0.150 0.000 1.086 25 L CA 0.859 55.667 54.840 -0.053 0.000 0.760 25 L CB -0.798 41.276 42.059 0.025 0.000 0.910 25 L HN -0.004 nan 8.230 nan 0.000 0.437 26 L N -0.826 120.346 121.223 -0.086 0.000 2.141 26 L HA -0.209 4.133 4.340 0.003 0.000 0.209 26 L C 2.581 179.372 176.870 -0.132 0.000 1.094 26 L CA 1.087 55.874 54.840 -0.087 0.000 0.763 26 L CB -0.441 41.593 42.059 -0.043 0.000 0.908 26 L HN 0.297 nan 8.230 nan 0.000 0.437 27 Q N -0.593 119.096 119.800 -0.184 0.000 2.084 27 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 27 Q C 2.349 178.161 176.000 -0.312 0.000 0.978 27 Q CA 1.292 56.955 55.803 -0.233 0.000 0.844 27 Q CB -0.022 28.549 28.738 -0.279 0.000 0.898 27 Q HN 0.458 nan 8.270 nan 0.000 0.426 28 Q N 0.386 119.904 119.800 -0.470 0.000 2.119 28 Q HA -0.177 4.165 4.340 0.003 0.000 0.201 28 Q C 1.790 177.642 176.000 -0.247 0.000 0.972 28 Q CA 1.160 56.682 55.803 -0.467 0.000 0.847 28 Q CB -0.202 28.155 28.738 -0.636 0.000 0.903 28 Q HN 0.510 nan 8.270 nan 0.000 0.433 29 E N 1.101 121.185 120.200 -0.194 0.000 2.077 29 E HA -0.227 4.124 4.350 0.003 0.000 0.193 29 E C 1.976 178.521 176.600 -0.091 0.000 0.989 29 E CA 0.933 57.266 56.400 -0.113 0.000 0.800 29 E CB 0.066 29.716 29.700 -0.084 0.000 0.746 29 E HN 0.349 nan 8.360 nan 0.000 0.452 30 Q N 0.078 119.818 119.800 -0.100 0.000 2.291 30 Q HA -0.138 4.204 4.340 0.003 0.000 0.206 30 Q C 1.446 177.403 176.000 -0.072 0.000 0.976 30 Q CA 1.197 56.954 55.803 -0.077 0.000 0.875 30 Q CB 0.188 28.878 28.738 -0.079 0.000 0.927 30 Q HN 0.121 nan 8.270 nan 0.000 0.450 31 K N -1.511 118.833 120.400 -0.093 0.000 2.367 31 K HA 0.112 4.433 4.320 0.003 0.000 0.194 31 K C 0.700 177.264 176.600 -0.059 0.000 1.027 31 K CA 0.510 56.749 56.287 -0.079 0.000 1.075 31 K CB 0.741 33.179 32.500 -0.103 0.000 0.845 31 K HN 0.322 nan 8.250 nan 0.000 0.529 32 G N 2.169 110.934 108.800 -0.059 0.000 2.198 32 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 32 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 32 G C 0.671 175.552 174.900 -0.031 0.000 1.025 32 G CA 0.292 45.369 45.100 -0.038 0.000 0.769 32 G HN 0.303 nan 8.290 nan 0.000 0.507 33 I N -0.147 120.390 120.570 -0.055 0.000 2.439 33 I HA 0.139 4.311 4.170 0.003 0.000 0.251 33 I C 1.653 177.759 176.117 -0.017 0.000 1.139 33 I CA 1.543 62.819 61.300 -0.039 0.000 1.438 33 I CB -0.156 37.798 38.000 -0.077 0.000 1.085 33 I HN 0.573 nan 8.210 nan 0.000 0.427 34 I N -4.208 116.340 120.570 -0.035 0.000 3.095 34 I HA 0.504 4.676 4.170 0.003 0.000 0.310 34 I C -1.055 175.058 176.117 -0.008 0.000 1.196 34 I CA -1.029 60.264 61.300 -0.012 0.000 0.985 34 I CB 2.089 40.066 38.000 -0.039 0.000 1.250 34 I HN -0.297 nan 8.210 nan 0.000 0.446 35 D N 1.713 122.130 120.400 0.028 0.000 2.348 35 D HA 0.500 5.142 4.640 0.003 0.000 0.249 35 D C 0.852 177.163 176.300 0.018 0.000 1.110 35 D CA 0.066 54.096 54.000 0.049 0.000 0.967 35 D CB 2.202 43.091 40.800 0.148 0.000 1.139 35 D HN 0.721 nan 8.370 nan 0.000 0.466 36 A N 1.690 124.524 122.820 0.024 0.000 2.014 36 A HA -0.103 4.219 4.320 0.003 0.000 0.218 36 A C 1.850 179.444 177.584 0.016 0.000 1.163 36 A CA 1.299 53.340 52.037 0.007 0.000 0.652 36 A CB -0.426 18.578 19.000 0.007 0.000 0.808 36 A HN 0.754 nan 8.150 nan 0.000 0.449 37 E N -0.493 119.744 120.200 0.061 0.000 2.047 37 E HA -0.180 4.172 4.350 0.003 0.000 0.191 37 E C 1.874 178.474 176.600 -0.000 0.000 0.987 37 E CA 1.246 57.702 56.400 0.092 0.000 0.799 37 E CB -0.164 29.675 29.700 0.232 0.000 0.752 37 E HN 0.419 nan 8.360 nan 0.000 0.449 38 L N 1.046 122.219 121.223 -0.082 0.000 2.056 38 L HA -0.126 4.216 4.340 0.003 0.000 0.207 38 L C 2.248 179.026 176.870 -0.154 0.000 1.078 38 L CA 1.970 56.628 54.840 -0.303 0.000 0.749 38 L CB -0.923 40.928 42.059 -0.346 0.000 0.901 38 L HN 0.122 nan 8.230 nan 0.000 0.433 39 T N 0.202 114.706 114.554 -0.083 0.000 2.624 39 T HA -0.260 4.092 4.350 0.003 0.000 0.268 39 T C 1.981 176.643 174.700 -0.062 0.000 1.041 39 T CA 2.368 64.432 62.100 -0.060 0.000 1.159 39 T CB -0.389 68.451 68.868 -0.048 0.000 0.863 39 T HN 0.342 nan 8.240 nan 0.000 0.434 40 I N 0.535 121.071 120.570 -0.057 0.000 2.286 40 I HA -0.152 4.020 4.170 0.003 0.000 0.248 40 I C 2.475 178.541 176.117 -0.085 0.000 1.115 40 I CA 0.897 62.162 61.300 -0.058 0.000 1.392 40 I CB -0.398 37.582 38.000 -0.034 0.000 1.065 40 I HN 0.118 nan 8.210 nan 0.000 0.418 41 V N 1.018 120.870 119.914 -0.104 0.000 2.295 41 V HA -0.270 3.852 4.120 0.003 0.000 0.246 41 V C 2.352 178.369 176.094 -0.127 0.000 1.049 41 V CA 1.718 63.941 62.300 -0.129 0.000 1.024 41 V CB -0.371 31.355 31.823 -0.162 0.000 0.648 41 V HN 0.357 nan 8.190 nan 0.000 0.447 42 L N -0.337 120.825 121.223 -0.101 0.000 2.093 42 L HA -0.128 4.214 4.340 0.003 0.000 0.208 42 L C 2.703 179.506 176.870 -0.113 0.000 1.085 42 L CA 1.669 56.471 54.840 -0.062 0.000 0.755 42 L CB -0.549 41.525 42.059 0.026 0.000 0.904 42 L HN 0.391 nan 8.230 nan 0.000 0.435 43 S N -0.646 114.985 115.700 -0.115 0.000 2.356 43 S HA -0.181 4.291 4.470 0.003 0.000 0.223 43 S C 2.194 176.716 174.600 -0.130 0.000 1.032 43 S CA 1.825 59.945 58.200 -0.133 0.000 1.005 43 S CB -0.102 63.043 63.200 -0.091 0.000 0.867 43 S HN 0.422 nan 8.310 nan 0.000 0.449 44 S N 1.451 117.076 115.700 -0.126 0.000 2.382 44 S HA 0.012 4.484 4.470 0.003 0.000 0.228 44 S C 1.743 176.252 174.600 -0.152 0.000 1.027 44 S CA 1.379 59.495 58.200 -0.140 0.000 0.991 44 S CB -0.493 62.602 63.200 -0.174 0.000 0.823 44 S HN 0.542 nan 8.310 nan 0.000 0.469 45 I N 2.089 122.560 120.570 -0.164 0.000 2.163 45 I HA -0.226 3.946 4.170 0.003 0.000 0.243 45 I C 2.784 178.876 176.117 -0.043 0.000 1.085 45 I CA 1.540 62.752 61.300 -0.147 0.000 1.347 45 I CB -0.556 37.231 38.000 -0.354 0.000 1.044 45 I HN 0.403 nan 8.210 nan 0.000 0.408 46 S N 0.993 116.602 115.700 -0.151 0.000 2.402 46 S HA -0.163 4.309 4.470 0.003 0.000 0.229 46 S C 2.041 176.665 174.600 0.041 0.000 1.021 46 S CA 0.940 58.976 58.200 -0.273 0.000 0.974 46 S CB -0.385 62.297 63.200 -0.863 0.000 0.800 46 S HN 0.344 nan 8.310 nan 0.000 0.484 47 M N 1.489 121.090 119.600 0.002 0.000 2.175 47 M HA 0.045 4.526 4.480 0.003 0.000 0.264 47 M C 2.765 179.112 176.300 0.077 0.000 1.063 47 M CA 1.458 56.784 55.300 0.044 0.000 1.119 47 M CB -1.105 31.486 32.600 -0.015 0.000 1.377 47 M HN 0.561 nan 8.290 nan 0.000 0.415 48 A N 0.037 122.894 122.820 0.061 0.000 1.902 48 A HA -0.161 4.161 4.320 0.003 0.000 0.217 48 A C 2.361 180.087 177.584 0.238 0.000 1.181 48 A CA 1.622 53.718 52.037 0.099 0.000 0.623 48 A CB -1.198 17.830 19.000 0.047 0.000 0.818 48 A HN 0.591 nan 8.150 nan 0.000 0.443 49 C N -0.567 118.946 119.300 0.354 0.000 2.422 49 C HA -0.053 4.409 4.460 0.003 0.000 0.279 49 C C 2.673 177.937 174.990 0.456 0.000 1.305 49 C CA 1.175 60.518 59.018 0.541 0.000 1.757 49 C CB -1.024 27.121 27.740 0.676 0.000 1.962 49 C HN 0.598 nan 8.230 nan 0.000 0.499 50 K N 0.392 121.000 120.400 0.346 0.000 2.097 50 K HA -0.167 4.154 4.320 0.003 0.000 0.205 50 K C 2.123 178.773 176.600 0.083 0.000 1.050 50 K CA 1.343 57.740 56.287 0.184 0.000 0.938 50 K CB -0.213 32.325 32.500 0.064 0.000 0.718 50 K HN 0.619 nan 8.250 nan 0.000 0.442 51 Q N 0.323 120.171 119.800 0.080 0.000 2.187 51 Q HA 0.008 4.350 4.340 0.003 0.000 0.199 51 Q C 2.081 178.078 176.000 -0.005 0.000 0.957 51 Q CA 0.750 56.570 55.803 0.029 0.000 0.857 51 Q CB 0.091 28.847 28.738 0.030 0.000 0.929 51 Q HN 0.303 nan 8.270 nan 0.000 0.453 52 I N 0.690 121.262 120.570 0.004 0.000 2.252 52 I HA -0.246 3.926 4.170 0.003 0.000 0.245 52 I C 2.410 178.293 176.117 -0.390 0.000 1.102 52 I CA 0.808 62.033 61.300 -0.124 0.000 1.385 52 I CB -0.343 37.649 38.000 -0.013 0.000 1.064 52 I HN 0.152 nan 8.210 nan 0.000 0.414 53 A N -0.187 122.386 122.820 -0.412 0.000 1.892 53 A HA -0.278 4.044 4.320 0.003 0.000 0.218 53 A C 2.491 179.977 177.584 -0.165 0.000 1.188 53 A CA 2.433 54.252 52.037 -0.362 0.000 0.631 53 A CB -0.946 18.079 19.000 0.042 0.000 0.822 53 A HN 0.373 nan 8.150 nan 0.000 0.447 54 S N -0.691 114.954 115.700 -0.091 0.000 2.382 54 S HA -0.085 4.387 4.470 0.003 0.000 0.228 54 S C 1.867 176.429 174.600 -0.064 0.000 1.027 54 S CA 1.412 59.577 58.200 -0.059 0.000 0.991 54 S CB -0.489 62.689 63.200 -0.037 0.000 0.823 54 S HN 0.492 nan 8.310 nan 0.000 0.469 55 L N 0.486 121.661 121.223 -0.080 0.000 2.093 55 L HA -0.038 4.304 4.340 0.003 0.000 0.208 55 L C 2.383 179.210 176.870 -0.072 0.000 1.085 55 L CA 0.773 55.575 54.840 -0.062 0.000 0.755 55 L CB -0.648 41.379 42.059 -0.054 0.000 0.904 55 L HN 0.202 nan 8.230 nan 0.000 0.435 56 V N -0.188 119.651 119.914 -0.126 0.000 2.295 56 V HA -0.306 3.816 4.120 0.003 0.000 0.246 56 V C 2.473 178.542 176.094 -0.042 0.000 1.049 56 V CA 1.753 63.998 62.300 -0.091 0.000 1.024 56 V CB -0.488 31.244 31.823 -0.152 0.000 0.648 56 V HN 0.493 nan 8.190 nan 0.000 0.447 57 Q N -0.507 119.269 119.800 -0.041 0.000 2.170 57 Q HA -0.142 4.200 4.340 0.003 0.000 0.203 57 Q C 2.147 178.139 176.000 -0.014 0.000 0.976 57 Q CA 1.365 57.158 55.803 -0.016 0.000 0.858 57 Q CB -0.112 28.618 28.738 -0.013 0.000 0.907 57 Q HN 0.547 nan 8.270 nan 0.000 0.433 58 R N -0.677 119.811 120.500 -0.020 0.000 2.362 58 R HA 0.257 4.598 4.340 0.003 0.000 0.227 58 R C 1.804 178.098 176.300 -0.011 0.000 0.905 58 R CA 0.364 56.455 56.100 -0.014 0.000 1.067 58 R CB 0.294 30.584 30.300 -0.016 0.000 1.078 58 R HN 0.131 nan 8.270 nan 0.000 0.516 59 A N 2.131 124.944 122.820 -0.012 0.000 1.903 59 A HA -0.277 4.045 4.320 0.003 0.000 0.219 59 A C 1.598 179.180 177.584 -0.002 0.000 1.191 59 A CA 1.820 53.853 52.037 -0.007 0.000 0.638 59 A CB -0.455 18.542 19.000 -0.005 0.000 0.823 59 A HN 0.271 nan 8.150 nan 0.000 0.451 60 N N -0.059 118.641 118.700 -0.000 0.000 2.272 60 N HA -0.123 4.619 4.740 0.003 0.000 0.185 60 N C 1.524 177.034 175.510 -0.000 0.000 1.014 60 N CA 1.617 54.667 53.050 0.001 0.000 0.870 60 N CB -0.481 38.007 38.487 0.002 0.000 0.975 60 N HN 0.653 nan 8.380 nan 0.000 0.433 61 I N 0.277 120.846 120.570 -0.002 0.000 2.400 61 I HA -0.138 4.033 4.170 0.003 0.000 0.248 61 I C 2.147 178.263 176.117 -0.002 0.000 1.109 61 I CA 0.749 62.047 61.300 -0.002 0.000 1.425 61 I CB -0.194 37.804 38.000 -0.004 0.000 1.094 61 I HN 0.115 nan 8.210 nan 0.000 0.425 62 S N 0.417 116.116 115.700 -0.003 0.000 2.481 62 S HA -0.045 4.427 4.470 0.003 0.000 0.231 62 S C 1.554 176.154 174.600 -0.000 0.000 0.996 62 S CA 0.661 58.860 58.200 -0.002 0.000 0.942 62 S CB -0.400 62.798 63.200 -0.004 0.000 0.768 62 S HN 0.371 nan 8.310 nan 0.000 0.520 63 N N 1.322 120.022 118.700 0.000 0.000 2.521 63 N HA 0.199 4.941 4.740 0.003 0.000 0.188 63 N C 0.714 176.225 175.510 0.002 0.000 1.146 63 N CA 0.333 53.384 53.050 0.002 0.000 0.893 63 N CB -0.207 38.282 38.487 0.003 0.000 0.975 63 N HN 0.478 nan 8.380 nan 0.000 0.451 64 L N 0.277 121.501 121.223 0.001 0.000 2.672 64 L HA 0.180 4.522 4.340 0.003 0.000 0.236 64 L C 1.293 178.164 176.870 0.001 0.000 1.186 64 L CA 0.358 55.199 54.840 0.001 0.000 0.977 64 L CB -0.623 41.437 42.059 0.000 0.000 1.203 64 L HN 0.246 nan 8.230 nan 0.000 0.448 65 T N -2.554 112.001 114.554 0.001 0.000 2.493 65 T HA 0.386 4.738 4.350 0.003 0.000 0.211 65 T C 0.752 175.453 174.700 0.002 0.000 1.945 65 T CA 0.306 62.407 62.100 0.001 0.000 0.927 65 T CB -0.496 68.373 68.868 0.001 0.000 2.324 65 T HN -0.093 nan 8.240 nan 0.000 0.361 66 G N -1.107 107.694 108.800 0.002 0.000 4.195 66 G HA2 0.722 4.684 3.960 0.003 0.000 0.150 66 G HA3 0.722 4.684 3.960 0.003 0.000 0.150 66 G C 0.574 175.475 174.900 0.002 0.000 1.058 66 G CA 1.720 46.821 45.100 0.002 0.000 0.859 66 G HN 2.058 nan 8.290 nan 0.000 0.547 77 D N 0.493 120.900 120.400 0.011 0.000 2.249 77 D HA -0.036 4.605 4.640 0.003 0.000 0.205 77 D C 1.738 178.044 176.300 0.011 0.000 0.962 77 D CA 1.474 55.480 54.000 0.010 0.000 0.860 77 D CB 0.022 40.828 40.800 0.009 0.000 0.955 77 D HN 0.465 nan 8.370 nan 0.000 0.505 78 Q N 0.258 120.066 119.800 0.013 0.000 2.167 78 Q HA -0.048 4.294 4.340 0.003 0.000 0.202 78 Q C 2.390 178.398 176.000 0.013 0.000 0.970 78 Q CA 2.764 58.576 55.803 0.015 0.000 0.855 78 Q CB -0.474 28.274 28.738 0.018 0.000 0.911 78 Q HN 0.537 nan 8.270 nan 0.000 0.438 79 K N 0.387 120.794 120.400 0.011 0.000 2.032 79 K HA -0.133 4.188 4.320 0.003 0.000 0.209 79 K C 2.230 178.837 176.600 0.012 0.000 1.048 79 K CA 2.220 58.513 56.287 0.009 0.000 0.927 79 K CB -1.709 30.794 32.500 0.006 0.000 0.712 79 K HN 0.487 nan 8.250 nan 0.000 0.441 80 K N 0.324 120.731 120.400 0.013 0.000 2.211 80 K HA 0.197 4.518 4.320 0.003 0.000 0.203 80 K C 2.188 178.799 176.600 0.019 0.000 1.050 80 K CA 1.419 57.715 56.287 0.015 0.000 0.945 80 K CB -0.595 31.912 32.500 0.012 0.000 0.732 80 K HN 0.253 nan 8.250 nan 0.000 0.451 81 L N 1.835 123.069 121.223 0.018 0.000 2.072 81 L HA -0.054 4.288 4.340 0.003 0.000 0.205 81 L C 1.527 178.417 176.870 0.033 0.000 1.079 81 L CA 1.756 56.608 54.840 0.020 0.000 0.752 81 L CB -0.510 41.557 42.059 0.013 0.000 0.906 81 L HN 0.420 nan 8.230 nan 0.000 0.436 82 D N -0.847 119.571 120.400 0.030 0.000 2.106 82 D HA -0.186 4.456 4.640 0.003 0.000 0.191 82 D C 2.317 178.648 176.300 0.052 0.000 0.997 82 D CA 1.648 55.667 54.000 0.033 0.000 0.834 82 D CB -0.289 40.519 40.800 0.014 0.000 0.956 82 D HN 0.204 nan 8.370 nan 0.000 0.448 83 V N 0.926 120.866 119.914 0.043 0.000 2.358 83 V HA -0.172 3.949 4.120 0.003 0.000 0.246 83 V C 2.486 178.617 176.094 0.062 0.000 1.047 83 V CA 1.053 63.383 62.300 0.050 0.000 1.035 83 V CB -0.326 31.517 31.823 0.034 0.000 0.658 83 V HN 0.182 nan 8.190 nan 0.000 0.452 84 I N -0.054 120.548 120.570 0.054 0.000 2.439 84 I HA -0.162 4.010 4.170 0.003 0.000 0.251 84 I C 2.517 178.685 176.117 0.085 0.000 1.139 84 I CA 1.126 62.459 61.300 0.056 0.000 1.438 84 I CB -0.385 37.637 38.000 0.037 0.000 1.085 84 I HN 0.225 nan 8.210 nan 0.000 0.427 85 S N 1.013 116.775 115.700 0.104 0.000 2.370 85 S HA -0.164 4.307 4.470 0.003 0.000 0.226 85 S C 1.793 176.546 174.600 0.255 0.000 1.033 85 S CA 1.362 59.666 58.200 0.173 0.000 1.011 85 S CB -0.373 62.939 63.200 0.187 0.000 0.852 85 S HN 0.456 nan 8.310 nan 0.000 0.457 86 N N 1.271 120.109 118.700 0.229 0.000 2.223 86 N HA -0.072 4.670 4.740 0.003 0.000 0.185 86 N C 1.615 177.249 175.510 0.205 0.000 1.016 86 N CA 0.897 54.105 53.050 0.263 0.000 0.863 86 N CB -0.272 38.327 38.487 0.187 0.000 0.983 86 N HN 0.582 nan 8.380 nan 0.000 0.429 87 E N 0.147 120.426 120.200 0.131 0.000 2.106 87 E HA -0.070 4.282 4.350 0.003 0.000 0.192 87 E C 1.933 178.571 176.600 0.063 0.000 0.984 87 E CA 0.606 57.056 56.400 0.083 0.000 0.806 87 E CB 0.066 29.800 29.700 0.056 0.000 0.750 87 E HN 0.063 nan 8.360 nan 0.000 0.458 88 V N 1.314 121.279 119.914 0.085 0.000 2.255 88 V HA -0.265 3.857 4.120 0.003 0.000 0.247 88 V C 2.053 178.160 176.094 0.021 0.000 1.051 88 V CA 1.925 64.258 62.300 0.055 0.000 1.018 88 V CB -0.517 31.353 31.823 0.079 0.000 0.641 88 V HN 0.240 nan 8.190 nan 0.000 0.445 89 F N 1.547 121.437 119.950 -0.100 0.000 2.095 89 F HA -0.233 4.296 4.527 0.003 0.000 0.298 89 F C 2.582 178.265 175.800 -0.196 0.000 1.104 89 F CA 2.058 59.885 58.000 -0.288 0.000 1.232 89 F CB -0.456 38.215 39.000 -0.548 0.000 0.987 89 F HN 0.162 nan 8.300 nan 0.000 0.475 90 S N 0.859 116.477 115.700 -0.137 0.000 2.348 90 S HA -0.231 4.241 4.470 0.003 0.000 0.221 90 S C 1.712 176.179 174.600 -0.221 0.000 1.033 90 S CA 1.432 59.506 58.200 -0.210 0.000 1.010 90 S CB -0.757 62.419 63.200 -0.041 0.000 0.891 90 S HN 0.443 nan 8.310 nan 0.000 0.442 91 N N 1.271 119.895 118.700 -0.127 0.000 2.094 91 N HA -0.086 4.656 4.740 0.003 0.000 0.191 91 N C 1.720 177.142 175.510 -0.148 0.000 1.023 91 N CA 1.292 54.280 53.050 -0.103 0.000 0.857 91 N CB -0.954 37.498 38.487 -0.057 0.000 1.013 91 N HN 0.424 nan 8.380 nan 0.000 0.426 92 C N -0.207 118.972 119.300 -0.202 0.000 2.448 92 C HA 0.105 4.567 4.460 0.003 0.000 0.280 92 C C 2.058 176.876 174.990 -0.287 0.000 1.398 92 C CA 0.002 58.894 59.018 -0.209 0.000 1.774 92 C CB -1.007 26.619 27.740 -0.189 0.000 1.888 92 C HN 0.293 nan 8.230 nan 0.000 0.519 93 L N 0.183 121.148 121.223 -0.431 0.000 2.667 93 L HA 0.228 4.570 4.340 0.003 0.000 0.232 93 L C 2.230 178.943 176.870 -0.261 0.000 1.138 93 L CA 0.402 54.999 54.840 -0.406 0.000 0.921 93 L CB -0.652 41.011 42.059 -0.661 0.000 1.180 93 L HN 0.175 nan 8.230 nan 0.000 0.487 94 R N 0.086 120.479 120.500 -0.178 0.000 2.139 94 R HA -0.194 4.148 4.340 0.003 0.000 0.243 94 R C 2.318 178.652 176.300 0.056 0.000 1.145 94 R CA 1.769 57.833 56.100 -0.060 0.000 0.976 94 R CB -0.043 30.236 30.300 -0.036 0.000 0.866 94 R HN 0.485 nan 8.270 nan 0.000 0.449 95 S N -1.654 114.060 115.700 0.023 0.000 2.522 95 S HA 0.040 4.511 4.470 0.003 0.000 0.227 95 S C 1.635 176.326 174.600 0.152 0.000 0.986 95 S CA 0.998 59.261 58.200 0.105 0.000 0.929 95 S CB 0.372 63.593 63.200 0.034 0.000 0.769 95 S HN 0.230 nan 8.310 nan 0.000 0.529 96 S N 0.293 115.980 115.700 -0.022 0.000 2.483 96 S HA 0.592 5.064 4.470 0.003 0.000 0.221 96 S C 0.867 175.164 174.600 -0.505 0.000 1.030 96 S CA 0.259 58.390 58.200 -0.114 0.000 0.925 96 S CB 0.597 63.713 63.200 -0.141 0.000 0.795 96 S HN 0.887 nan 8.310 nan 0.000 0.511 97 G N 0.091 108.385 108.800 -0.843 0.000 2.427 97 G HA2 0.560 4.522 3.960 0.003 0.000 0.306 97 G HA3 0.560 4.522 3.960 0.003 0.000 0.306 97 G C -1.627 172.850 174.900 -0.706 0.000 1.280 97 G CA -0.351 44.032 45.100 -1.194 0.000 0.837 97 G HN 0.374 nan 8.290 nan 0.000 0.482 98 R N -0.864 119.405 120.500 -0.385 0.000 2.664 98 R HA 0.907 5.249 4.340 0.003 0.000 0.286 98 R C -0.331 175.927 176.300 -0.069 0.000 0.967 98 R CA -0.175 55.856 56.100 -0.115 0.000 0.933 98 R CB 1.319 31.625 30.300 0.010 0.000 1.146 98 R HN 0.899 nan 8.270 nan 0.000 0.468 99 T N 0.721 115.259 114.554 -0.026 0.000 2.807 99 T HA 0.707 5.059 4.350 0.003 0.000 0.279 99 T C 0.146 174.881 174.700 0.059 0.000 0.993 99 T CA -0.057 62.061 62.100 0.030 0.000 0.970 99 T CB 1.714 70.599 68.868 0.029 0.000 0.950 99 T HN 0.983 nan 8.240 nan 0.000 0.441 100 G N 1.550 110.397 108.800 0.078 0.000 2.568 100 G HA2 0.786 4.748 3.960 0.003 0.000 0.313 100 G HA3 0.786 4.748 3.960 0.003 0.000 0.313 100 G C -1.091 173.857 174.900 0.079 0.000 1.227 100 G CA -0.747 44.393 45.100 0.066 0.000 0.979 100 G HN 0.715 nan 8.290 nan 0.000 0.486 101 I N 0.388 120.994 120.570 0.060 0.000 2.433 101 I HA 0.311 4.483 4.170 0.003 0.000 0.292 101 I C -0.349 175.784 176.117 0.026 0.000 1.001 101 I CA -0.625 60.703 61.300 0.048 0.000 1.119 101 I CB 2.250 40.280 38.000 0.050 0.000 1.289 101 I HN 0.197 nan 8.210 nan 0.000 0.438 102 I N 6.087 126.656 120.570 -0.002 0.000 2.294 102 I HA 0.260 4.432 4.170 0.003 0.000 0.295 102 I C 0.864 176.992 176.117 0.019 0.000 1.098 102 I CA -0.337 60.959 61.300 -0.005 0.000 1.277 102 I CB 0.719 38.665 38.000 -0.089 0.000 1.434 102 I HN 0.619 nan 8.210 nan 0.000 0.498 103 A N 5.365 128.212 122.820 0.044 0.000 2.565 103 A HA 0.159 4.481 4.320 0.003 0.000 0.237 103 A C 0.854 178.446 177.584 0.013 0.000 1.053 103 A CA -0.155 51.898 52.037 0.027 0.000 0.755 103 A CB 0.018 19.032 19.000 0.023 0.000 0.980 103 A HN 0.831 nan 8.150 nan 0.000 0.506 104 S N 1.811 117.493 115.700 -0.029 0.000 2.549 104 S HA 0.118 4.590 4.470 0.003 0.000 0.286 104 S C 0.660 175.172 174.600 -0.146 0.000 1.314 104 S CA 0.351 58.503 58.200 -0.080 0.000 1.062 104 S CB 1.008 64.173 63.200 -0.059 0.000 0.865 104 S HN 0.883 nan 8.310 nan 0.000 0.498 105 E N 2.909 122.934 120.200 -0.292 0.000 2.007 105 E HA -0.083 4.268 4.350 0.003 0.000 0.204 105 E C 1.058 177.569 176.600 -0.149 0.000 0.933 105 E CA 0.770 56.990 56.400 -0.300 0.000 0.924 105 E CB -0.139 29.265 29.700 -0.493 0.000 0.868 105 E HN 0.895 nan 8.360 nan 0.000 0.535 106 E N 0.315 120.441 120.200 -0.124 0.000 3.262 106 E HA -0.025 4.327 4.350 0.003 0.000 0.485 106 E C 1.199 177.768 176.600 -0.051 0.000 0.288 106 E CA 0.319 56.678 56.400 -0.067 0.000 2.824 106 E CB -0.023 29.646 29.700 -0.051 0.000 2.232 106 E HN 0.298 nan 8.360 nan 0.000 0.424 107 E N 1.732 121.912 120.200 -0.033 0.000 2.335 107 E HA 0.074 4.426 4.350 0.003 0.000 0.191 107 E C -0.695 175.890 176.600 -0.025 0.000 1.077 107 E CA -0.130 56.258 56.400 -0.020 0.000 1.010 107 E CB -0.093 29.606 29.700 -0.002 0.000 1.141 107 E HN 0.243 nan 8.360 nan 0.000 0.452 108 D N 0.979 121.351 120.400 -0.046 0.000 2.377 108 D HA 0.114 4.756 4.640 0.003 0.000 0.245 108 D C 0.266 176.540 176.300 -0.044 0.000 1.196 108 D CA -0.287 53.686 54.000 -0.045 0.000 0.962 108 D CB 1.783 42.549 40.800 -0.057 0.000 1.127 108 D HN -0.142 nan 8.370 nan 0.000 0.471 109 V N 2.006 121.893 119.914 -0.045 0.000 2.546 109 V HA 0.192 4.313 4.120 0.003 0.000 0.284 109 V C -2.044 174.009 176.094 -0.069 0.000 1.050 109 V CA -1.403 60.867 62.300 -0.049 0.000 0.981 109 V CB 1.095 32.883 31.823 -0.058 0.000 0.990 109 V HN 0.418 nan 8.190 nan 0.000 0.474 110 P HA 0.234 nan 4.420 nan 0.000 0.271 110 P C -0.804 176.445 177.300 -0.085 0.000 1.216 110 P CA -0.087 62.981 63.100 -0.054 0.000 0.776 110 P CB 0.729 32.421 31.700 -0.015 0.000 0.881 111 V N 2.265 122.097 119.914 -0.136 0.000 2.459 111 V HA 0.618 4.740 4.120 0.003 0.000 0.295 111 V C 0.334 176.395 176.094 -0.056 0.000 1.029 111 V CA -0.789 61.398 62.300 -0.187 0.000 0.874 111 V CB 1.449 32.970 31.823 -0.503 0.000 0.985 111 V HN 0.685 nan 8.190 nan 0.000 0.438 112 A N 4.536 127.376 122.820 0.032 0.000 2.301 112 A HA 0.827 5.148 4.320 0.003 0.000 0.312 112 A C -0.707 176.970 177.584 0.154 0.000 1.182 112 A CA -0.467 51.649 52.037 0.131 0.000 0.826 112 A CB 1.198 20.346 19.000 0.247 0.000 1.134 112 A HN 0.704 nan 8.150 nan 0.000 0.501 113 V N 2.920 122.942 119.914 0.180 0.000 2.444 113 V HA 0.421 4.543 4.120 0.003 0.000 0.294 113 V C -0.154 176.062 176.094 0.203 0.000 1.022 113 V CA -0.603 61.809 62.300 0.185 0.000 0.850 113 V CB 1.424 33.317 31.823 0.117 0.000 0.992 113 V HN 0.961 nan 8.190 nan 0.000 0.426 114 E N 3.914 124.263 120.200 0.247 0.000 2.195 114 E HA 0.489 4.841 4.350 0.003 0.000 0.271 114 E C -1.230 175.420 176.600 0.082 0.000 0.923 114 E CA -0.518 55.964 56.400 0.136 0.000 0.790 114 E CB 2.424 32.184 29.700 0.100 0.000 1.155 114 E HN 0.816 nan 8.360 nan 0.000 0.402 115 E N 2.170 122.368 120.200 -0.004 0.000 2.210 115 E HA 0.281 4.633 4.350 0.003 0.000 0.266 115 E C -1.076 175.465 176.600 -0.099 0.000 0.883 115 E CA -0.584 55.812 56.400 -0.007 0.000 0.761 115 E CB 1.530 31.230 29.700 -0.001 0.000 1.156 115 E HN 0.341 nan 8.360 nan 0.000 0.412 116 S N 2.814 118.487 115.700 -0.045 0.000 2.549 116 S HA -0.020 4.451 4.470 0.003 0.000 0.286 116 S C 0.525 175.059 174.600 -0.110 0.000 1.314 116 S CA -0.105 58.034 58.200 -0.101 0.000 1.062 116 S CB 0.167 63.402 63.200 0.058 0.000 0.865 116 S HN 0.470 nan 8.310 nan 0.000 0.498 117 Y N 2.049 122.364 120.300 0.024 0.000 2.193 117 Y HA -0.194 4.358 4.550 0.003 0.000 0.285 117 Y C 2.825 178.728 175.900 0.005 0.000 1.166 117 Y CA 1.377 59.484 58.100 0.010 0.000 1.181 117 Y CB -0.988 37.474 38.460 0.003 0.000 0.976 117 Y HN 0.776 nan 8.280 nan 0.000 0.520 118 S N -0.839 114.947 115.700 0.143 0.000 2.474 118 S HA 0.058 4.530 4.470 0.003 0.000 0.235 118 S C 2.062 176.671 174.600 0.014 0.000 0.997 118 S CA 0.788 59.028 58.200 0.067 0.000 0.949 118 S CB -0.738 62.488 63.200 0.043 0.000 0.766 118 S HN 0.706 nan 8.310 nan 0.000 0.517 119 G N 1.571 110.375 108.800 0.005 0.000 2.162 119 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 119 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 119 G C 0.726 175.570 174.900 -0.094 0.000 0.976 119 G CA 0.423 45.509 45.100 -0.024 0.000 0.655 119 G HN 0.549 nan 8.290 nan 0.000 0.533 120 N N -0.674 117.916 118.700 -0.184 0.000 2.416 120 N HA 0.136 4.878 4.740 0.003 0.000 0.177 120 N C 0.224 175.351 175.510 -0.639 0.000 1.036 120 N CA 1.030 53.799 53.050 -0.469 0.000 0.901 120 N CB 0.095 38.147 38.487 -0.726 0.000 0.976 120 N HN 0.611 nan 8.380 nan 0.000 0.444 121 Y N -0.665 119.655 120.300 0.034 0.000 2.562 121 Y HA 0.544 5.096 4.550 0.003 0.000 0.345 121 Y C -0.517 175.421 175.900 0.064 0.000 1.045 121 Y CA -0.863 57.270 58.100 0.055 0.000 1.028 121 Y CB 2.045 40.534 38.460 0.048 0.000 1.297 121 Y HN -0.302 nan 8.280 nan 0.000 0.463 122 I N 2.568 123.311 120.570 0.289 0.000 2.498 122 I HA 0.512 4.684 4.170 0.003 0.000 0.290 122 I C -1.224 175.080 176.117 0.311 0.000 1.032 122 I CA -1.024 60.418 61.300 0.238 0.000 1.073 122 I CB 1.908 40.023 38.000 0.191 0.000 1.251 122 I HN 0.262 nan 8.210 nan 0.000 0.426 123 V N 6.785 126.869 119.914 0.284 0.000 2.459 123 V HA 0.402 4.524 4.120 0.003 0.000 0.295 123 V C -0.179 176.120 176.094 0.343 0.000 1.029 123 V CA -0.757 61.745 62.300 0.337 0.000 0.874 123 V CB 1.848 33.880 31.823 0.348 0.000 0.985 123 V HN 0.359 nan 8.190 nan 0.000 0.438 124 V N 5.568 125.705 119.914 0.372 0.000 2.328 124 V HA 0.433 4.555 4.120 0.003 0.000 0.278 124 V C -0.710 175.554 176.094 0.283 0.000 1.021 124 V CA -0.338 62.151 62.300 0.314 0.000 0.838 124 V CB 1.143 33.174 31.823 0.347 0.000 0.999 124 V HN 0.719 nan 8.190 nan 0.000 0.447 125 F N 4.069 123.975 119.950 -0.073 0.000 2.427 125 F HA 0.555 5.084 4.527 0.003 0.000 0.348 125 F C -0.174 175.515 175.800 -0.185 0.000 1.125 125 F CA -0.765 57.081 58.000 -0.256 0.000 0.989 125 F CB 1.428 39.802 39.000 -1.043 0.000 1.165 125 F HN 0.431 nan 8.300 nan 0.000 0.442 126 D N 8.805 128.930 120.400 -0.459 0.000 2.396 126 D HA 0.267 4.909 4.640 0.003 0.000 0.225 126 D C -1.650 174.212 176.300 -0.730 0.000 1.121 126 D CA -2.371 51.381 54.000 -0.413 0.000 0.853 126 D CB 1.801 42.468 40.800 -0.222 0.000 1.043 126 D HN 0.268 nan 8.370 nan 0.000 0.500 127 P HA -0.093 nan 4.420 nan 0.000 0.215 127 P C 0.191 177.392 177.300 -0.166 0.000 1.157 127 P CA 0.788 63.647 63.100 -0.402 0.000 0.863 127 P CB 0.907 32.610 31.700 0.005 0.000 0.787 128 L N -0.232 120.928 121.223 -0.106 0.000 2.393 128 L HA 0.264 4.605 4.340 0.003 0.000 0.260 128 L C 0.935 177.772 176.870 -0.055 0.000 1.002 128 L CA -0.745 54.086 54.840 -0.015 0.000 0.818 128 L CB 2.250 44.332 42.059 0.037 0.000 1.369 128 L HN -0.183 nan 8.230 nan 0.000 0.412 129 D N -0.226 120.151 120.400 -0.038 0.000 2.349 129 D HA 0.161 4.803 4.640 0.003 0.000 0.224 129 D C 0.384 176.664 176.300 -0.033 0.000 1.029 129 D CA 0.318 54.281 54.000 -0.062 0.000 0.879 129 D CB 0.667 41.410 40.800 -0.094 0.000 0.906 129 D HN 0.572 nan 8.370 nan 0.000 0.528 130 G N -1.354 107.438 108.800 -0.013 0.000 2.550 130 G HA2 0.383 4.344 3.960 0.003 0.000 0.293 130 G HA3 0.383 4.344 3.960 0.003 0.000 0.293 130 G C -0.331 174.571 174.900 0.004 0.000 1.402 130 G CA -0.158 44.943 45.100 0.000 0.000 0.784 130 G HN 0.123 nan 8.290 nan 0.000 0.482 131 S N -1.618 114.087 115.700 0.009 0.000 2.701 131 S HA 0.439 4.910 4.470 0.003 0.000 0.242 131 S C 0.697 175.307 174.600 0.016 0.000 1.025 131 S CA 0.550 58.755 58.200 0.009 0.000 1.016 131 S CB 0.569 63.770 63.200 0.002 0.000 0.977 131 S HN 1.050 nan 8.310 nan 0.000 0.546 132 S N 1.301 117.014 115.700 0.023 0.000 2.525 132 S HA 0.420 4.892 4.470 0.003 0.000 0.278 132 S C 0.728 175.343 174.600 0.026 0.000 1.234 132 S CA -0.535 57.681 58.200 0.028 0.000 1.058 132 S CB 0.658 63.883 63.200 0.041 0.000 0.983 132 S HN 0.269 nan 8.310 nan 0.000 0.495 133 N N 2.932 121.646 118.700 0.024 0.000 2.250 133 N HA -0.017 4.724 4.740 0.003 0.000 0.181 133 N C 1.520 177.044 175.510 0.023 0.000 1.017 133 N CA 0.742 53.804 53.050 0.022 0.000 0.866 133 N CB -0.569 37.929 38.487 0.019 0.000 0.985 133 N HN 0.631 nan 8.380 nan 0.000 0.429 134 L N 1.223 122.462 121.223 0.027 0.000 2.012 134 L HA -0.116 4.226 4.340 0.003 0.000 0.210 134 L C 0.902 177.788 176.870 0.026 0.000 1.073 134 L CA 1.925 56.782 54.840 0.029 0.000 0.748 134 L CB -0.557 41.525 42.059 0.039 0.000 0.891 134 L HN 0.031 nan 8.230 nan 0.000 0.431 135 D N -0.448 119.969 120.400 0.028 0.000 2.363 135 D HA 0.084 4.726 4.640 0.003 0.000 0.220 135 D C 1.468 177.771 176.300 0.004 0.000 0.994 135 D CA 1.033 55.043 54.000 0.016 0.000 0.890 135 D CB 0.183 40.999 40.800 0.027 0.000 0.906 135 D HN 0.502 nan 8.370 nan 0.000 0.530 136 A N -0.087 122.742 122.820 0.015 0.000 2.535 136 A HA 0.552 4.874 4.320 0.003 0.000 0.273 136 A C 1.915 179.513 177.584 0.023 0.000 1.267 136 A CA 0.426 52.476 52.037 0.021 0.000 0.940 136 A CB 0.221 19.238 19.000 0.029 0.000 1.101 136 A HN 0.080 nan 8.150 nan 0.000 0.521 137 A N 0.123 122.953 122.820 0.017 0.000 1.892 137 A HA -0.058 4.264 4.320 0.003 0.000 0.218 137 A C 2.011 179.607 177.584 0.019 0.000 1.188 137 A CA 2.537 54.584 52.037 0.017 0.000 0.631 137 A CB -0.614 18.395 19.000 0.015 0.000 0.822 137 A HN 1.321 nan 8.150 nan 0.000 0.447 138 V N -4.139 115.784 119.914 0.016 0.000 3.572 138 V HA 0.400 4.522 4.120 0.003 0.000 0.260 138 V C 0.474 176.586 176.094 0.030 0.000 1.324 138 V CA 0.896 63.208 62.300 0.020 0.000 1.068 138 V CB -0.380 31.450 31.823 0.013 0.000 0.837 138 V HN 0.981 nan 8.190 nan 0.000 0.450 139 S N -1.056 114.659 115.700 0.026 0.000 2.547 139 S HA 0.761 5.232 4.470 0.003 0.000 0.270 139 S C -0.622 174.000 174.600 0.037 0.000 1.150 139 S CA 0.309 58.531 58.200 0.037 0.000 0.850 139 S CB 2.255 65.460 63.200 0.009 0.000 1.118 139 S HN 0.752 nan 8.310 nan 0.000 0.461 140 T N -0.167 114.433 114.554 0.076 0.000 2.648 140 T HA 0.889 5.240 4.350 0.003 0.000 0.304 140 T C -0.596 174.138 174.700 0.056 0.000 1.312 140 T CA 0.104 62.251 62.100 0.078 0.000 1.023 140 T CB 0.983 69.933 68.868 0.137 0.000 1.612 140 T HN 2.196 nan 8.240 nan 0.000 0.487 141 G N 0.482 109.308 108.800 0.043 0.000 2.387 141 G HA2 0.498 4.459 3.960 0.003 0.000 0.294 141 G HA3 0.498 4.459 3.960 0.003 0.000 0.294 141 G C -1.529 173.332 174.900 -0.064 0.000 1.509 141 G CA -0.436 44.547 45.100 -0.195 0.000 0.806 141 G HN 0.744 nan 8.290 nan 0.000 0.546 142 S N -0.456 115.196 115.700 -0.080 0.000 2.489 142 S HA 0.733 5.205 4.470 0.003 0.000 0.291 142 S C -0.070 174.470 174.600 -0.100 0.000 1.151 142 S CA -0.379 57.759 58.200 -0.103 0.000 1.082 142 S CB 1.017 64.262 63.200 0.074 0.000 1.019 142 S HN 0.504 nan 8.310 nan 0.000 0.492 143 I N 3.770 124.213 120.570 -0.212 0.000 2.509 143 I HA 0.620 4.792 4.170 0.003 0.000 0.293 143 I C -0.965 175.140 176.117 -0.019 0.000 1.020 143 I CA -0.828 60.391 61.300 -0.134 0.000 1.088 143 I CB 1.400 39.302 38.000 -0.164 0.000 1.267 143 I HN 0.633 nan 8.210 nan 0.000 0.430 144 F N 2.652 122.584 119.950 -0.029 0.000 2.631 144 F HA 0.943 5.472 4.527 0.004 0.000 0.308 144 F C -0.383 175.455 175.800 0.063 0.000 1.097 144 F CA -1.090 56.952 58.000 0.071 0.000 0.952 144 F CB 1.562 40.698 39.000 0.226 0.000 1.307 144 F HN 0.421 nan 8.300 nan 0.000 0.450 145 G N 2.134 111.117 108.800 0.305 0.000 2.687 145 G HA2 0.666 4.627 3.960 0.003 0.000 0.301 145 G HA3 0.666 4.627 3.960 0.003 0.000 0.301 145 G C -1.804 173.199 174.900 0.171 0.000 1.416 145 G CA -0.883 44.285 45.100 0.113 0.000 1.005 145 G HN 0.787 nan 8.290 nan 0.000 0.509 146 I N 1.821 122.369 120.570 -0.036 0.000 2.362 146 I HA 0.377 4.549 4.170 0.003 0.000 0.289 146 I C -0.956 175.049 176.117 -0.186 0.000 0.994 146 I CA -0.757 60.565 61.300 0.037 0.000 1.158 146 I CB 1.539 39.583 38.000 0.074 0.000 1.315 146 I HN 0.382 nan 8.210 nan 0.000 0.451 147 Y N 3.145 123.518 120.300 0.121 0.000 2.468 147 Y HA 0.308 4.860 4.550 0.003 0.000 0.342 147 Y C 0.562 176.547 175.900 0.142 0.000 1.021 147 Y CA -0.746 57.404 58.100 0.084 0.000 1.079 147 Y CB 2.124 40.606 38.460 0.037 0.000 1.226 147 Y HN 0.431 nan 8.280 nan 0.000 0.460 148 S N 5.302 121.142 115.700 0.233 0.000 2.695 148 S HA 0.411 4.883 4.470 0.003 0.000 0.275 148 S C -2.729 171.919 174.600 0.081 0.000 1.203 148 S CA -1.707 56.562 58.200 0.115 0.000 1.061 148 S CB -0.322 62.925 63.200 0.079 0.000 1.152 148 S HN 0.317 nan 8.310 nan 0.000 0.495 149 P HA 0.280 nan 4.420 nan 0.000 0.274 149 P C -0.162 177.142 177.300 0.006 0.000 1.246 149 P CA -0.435 62.687 63.100 0.038 0.000 0.795 149 P CB 0.457 32.174 31.700 0.028 0.000 1.006 150 N N -1.271 117.430 118.700 0.002 0.000 2.325 150 N HA 0.072 4.814 4.740 0.003 0.000 0.182 150 N C 0.065 175.570 175.510 -0.008 0.000 1.088 150 N CA 0.189 53.236 53.050 -0.005 0.000 0.879 150 N CB 0.278 38.763 38.487 -0.003 0.000 0.983 150 N HN 0.232 nan 8.380 nan 0.000 0.471 151 D N -1.145 119.251 120.400 -0.007 0.000 2.867 151 D HA 0.383 5.024 4.640 0.003 0.000 0.308 151 D C -0.757 175.542 176.300 -0.003 0.000 1.202 151 D CA -0.350 53.646 54.000 -0.006 0.000 1.035 151 D CB 1.072 41.868 40.800 -0.006 0.000 1.427 151 D HN 0.149 nan 8.370 nan 0.000 0.570 152 E N -0.734 119.467 120.200 0.001 0.000 2.263 152 E HA 0.598 4.950 4.350 0.003 0.000 0.264 152 E C -0.494 176.110 176.600 0.006 0.000 0.923 152 E CA -0.598 55.806 56.400 0.007 0.000 0.802 152 E CB 1.454 31.160 29.700 0.010 0.000 1.228 152 E HN 0.555 nan 8.360 nan 0.000 0.417 153 c N 0.490 119.096 118.600 0.010 0.000 3.359 153 c HA 0.657 5.229 4.570 0.003 0.000 0.258 153 c C 1.216 175.316 174.090 0.016 0.000 1.840 153 c CA 0.612 56.947 56.329 0.009 0.000 1.746 153 c CB -1.112 41.400 42.510 0.004 0.000 3.306 153 c HN 1.309 nan 8.230 nan 0.000 0.485 154 L N -1.299 119.936 121.223 0.021 0.000 4.993 154 L HA 0.337 4.678 4.340 0.003 0.000 0.513 154 L C -1.883 175.008 176.870 0.034 0.000 0.786 154 L CA 0.029 54.885 54.840 0.027 0.000 2.129 154 L CB -1.798 40.278 42.059 0.029 0.000 2.129 154 L HN 0.275 nan 8.230 nan 0.000 0.597 165 T N 1.460 116.032 114.554 0.031 0.000 2.916 165 T HA 0.178 4.530 4.350 0.003 0.000 0.303 165 T C 0.518 175.236 174.700 0.031 0.000 1.025 165 T CA 0.112 62.230 62.100 0.031 0.000 1.142 165 T CB 1.000 69.885 68.868 0.028 0.000 0.947 165 T HN 0.119 nan 8.240 nan 0.000 0.544 166 L N 2.987 124.229 121.223 0.032 0.000 2.331 166 L HA 0.435 4.777 4.340 0.003 0.000 0.278 166 L C 1.282 178.170 176.870 0.030 0.000 1.106 166 L CA -0.441 54.416 54.840 0.030 0.000 0.824 166 L CB 0.486 42.562 42.059 0.028 0.000 1.142 166 L HN 0.782 nan 8.230 nan 0.000 0.443 167 G N 1.260 110.076 108.800 0.026 0.000 2.537 167 G HA2 0.226 4.188 3.960 0.003 0.000 0.297 167 G HA3 0.226 4.188 3.960 0.003 0.000 0.297 167 G C 0.818 175.734 174.900 0.026 0.000 1.310 167 G CA -0.243 44.873 45.100 0.027 0.000 1.027 167 G HN 0.628 nan 8.290 nan 0.000 0.505 168 T N 0.054 114.624 114.554 0.027 0.000 2.699 168 T HA -0.135 4.217 4.350 0.003 0.000 0.268 168 T C 2.121 176.831 174.700 0.016 0.000 1.036 168 T CA 2.067 64.182 62.100 0.025 0.000 1.147 168 T CB -0.188 68.694 68.868 0.024 0.000 0.862 168 T HN 0.634 nan 8.240 nan 0.000 0.446 169 E N 0.763 120.971 120.200 0.013 0.000 2.047 169 E HA -0.142 4.210 4.350 0.003 0.000 0.191 169 E C 2.369 178.973 176.600 0.006 0.000 0.987 169 E CA 1.081 57.486 56.400 0.009 0.000 0.799 169 E CB -0.164 29.541 29.700 0.009 0.000 0.752 169 E HN 0.467 nan 8.360 nan 0.000 0.449 170 E N 1.035 121.241 120.200 0.010 0.000 2.153 170 E HA -0.171 4.181 4.350 0.003 0.000 0.194 170 E C 1.964 178.566 176.600 0.004 0.000 0.988 170 E CA 0.966 57.372 56.400 0.009 0.000 0.811 170 E CB -0.019 29.691 29.700 0.016 0.000 0.746 170 E HN 0.249 nan 8.360 nan 0.000 0.466 171 Q N -0.249 119.554 119.800 0.005 0.000 2.230 171 Q HA -0.002 4.339 4.340 0.003 0.000 0.202 171 Q C 1.949 177.938 176.000 -0.018 0.000 0.963 171 Q CA 0.819 56.619 55.803 -0.005 0.000 0.866 171 Q CB 0.094 28.830 28.738 -0.003 0.000 0.931 171 Q HN 0.164 nan 8.270 nan 0.000 0.452 172 R N -0.557 119.936 120.500 -0.012 0.000 2.119 172 R HA -0.024 4.317 4.340 0.003 0.000 0.222 172 R C 2.432 178.716 176.300 -0.026 0.000 1.088 172 R CA 0.862 56.950 56.100 -0.019 0.000 0.984 172 R CB -0.406 29.888 30.300 -0.010 0.000 0.884 172 R HN 0.270 nan 8.270 nan 0.000 0.447 173 c N 1.027 119.616 118.600 -0.019 0.000 2.462 173 c HA -0.043 4.529 4.570 0.003 0.000 0.278 173 c C 2.498 176.564 174.090 -0.040 0.000 1.253 173 c CA 0.369 56.684 56.329 -0.023 0.000 1.713 173 c CB -0.743 41.760 42.510 -0.012 0.000 2.049 173 c HN 0.359 nan 8.230 nan 0.000 0.477 174 I N 1.611 122.158 120.570 -0.039 0.000 2.185 174 I HA -0.170 4.001 4.170 0.003 0.000 0.246 174 I C 2.517 178.564 176.117 -0.117 0.000 1.088 174 I CA 1.732 62.993 61.300 -0.065 0.000 1.347 174 I CB -1.737 36.243 38.000 -0.034 0.000 1.041 174 I HN 0.243 nan 8.210 nan 0.000 0.415 175 V N 1.001 120.852 119.914 -0.105 0.000 2.626 175 V HA -0.226 3.896 4.120 0.003 0.000 0.252 175 V C 1.901 177.929 176.094 -0.111 0.000 1.067 175 V CA 1.833 64.055 62.300 -0.129 0.000 1.081 175 V CB -1.085 30.678 31.823 -0.101 0.000 0.686 175 V HN 0.494 nan 8.190 nan 0.000 0.468 176 N N -0.757 117.894 118.700 -0.081 0.000 2.395 176 N HA -0.005 4.737 4.740 0.003 0.000 0.175 176 N C 1.621 177.092 175.510 -0.066 0.000 1.029 176 N CA 0.451 53.464 53.050 -0.062 0.000 0.897 176 N CB 0.348 38.811 38.487 -0.040 0.000 0.991 176 N HN 0.252 nan 8.380 nan 0.000 0.441 177 V N 0.572 120.438 119.914 -0.080 0.000 2.535 177 V HA -0.007 4.115 4.120 0.003 0.000 0.246 177 V C 0.396 176.423 176.094 -0.112 0.000 1.045 177 V CA 0.729 62.987 62.300 -0.069 0.000 1.058 177 V CB 0.068 31.860 31.823 -0.051 0.000 0.689 177 V HN 0.352 nan 8.190 nan 0.000 0.461 178 C N 2.224 121.376 119.300 -0.248 0.000 2.289 178 C HA 0.435 4.897 4.460 0.003 0.000 0.340 178 C C 0.282 175.078 174.990 -0.324 0.000 1.152 178 C CA -0.806 57.888 59.018 -0.540 0.000 1.650 178 C CB -1.394 25.632 27.740 -1.190 0.000 2.203 178 C HN 0.500 nan 8.230 nan 0.000 0.511 179 Q N 3.512 123.286 119.800 -0.043 0.000 2.425 179 Q HA 0.182 4.523 4.340 0.003 0.000 0.254 179 Q C -1.874 174.206 176.000 0.134 0.000 1.032 179 Q CA -1.532 54.286 55.803 0.025 0.000 0.798 179 Q CB 1.827 30.575 28.738 0.017 0.000 1.210 179 Q HN 0.434 nan 8.270 nan 0.000 0.491 180 P HA -0.210 nan 4.420 nan 0.000 0.216 180 P C 1.259 178.562 177.300 0.005 0.000 1.153 180 P CA 1.394 64.558 63.100 0.108 0.000 0.858 180 P CB 0.236 31.975 31.700 0.065 0.000 0.789 181 G N -1.084 107.730 108.800 0.023 0.000 2.509 181 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 181 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 181 G C 1.473 176.384 174.900 0.019 0.000 1.124 181 G CA 1.284 46.398 45.100 0.024 0.000 0.776 181 G HN 0.473 nan 8.290 nan 0.000 0.547 182 S N -0.035 115.677 115.700 0.020 0.000 2.882 182 S HA 0.008 4.480 4.470 0.003 0.000 0.258 182 S C 1.301 175.911 174.600 0.017 0.000 1.081 182 S CA 0.616 58.828 58.200 0.020 0.000 0.886 182 S CB -0.036 63.180 63.200 0.026 0.000 0.855 182 S HN 0.324 nan 8.310 nan 0.000 0.467 183 N N 1.409 120.137 118.700 0.047 0.000 2.235 183 N HA 0.273 5.015 4.740 0.003 0.000 0.231 183 N C -0.412 175.087 175.510 -0.020 0.000 1.177 183 N CA -0.423 52.658 53.050 0.051 0.000 0.874 183 N CB -0.133 38.412 38.487 0.097 0.000 1.097 183 N HN 0.392 nan 8.380 nan 0.000 0.518 184 L N 1.530 122.624 121.223 -0.215 0.000 2.536 184 L HA 0.251 4.593 4.340 0.003 0.000 0.282 184 L C 0.776 177.314 176.870 -0.553 0.000 1.147 184 L CA 0.117 54.559 54.840 -0.664 0.000 0.936 184 L CB -0.197 41.366 42.059 -0.828 0.000 1.279 184 L HN 0.202 nan 8.230 nan 0.000 0.461 185 L N 4.334 125.369 121.223 -0.313 0.000 2.249 185 L HA 0.359 4.701 4.340 0.003 0.000 0.207 185 L C 0.857 177.735 176.870 0.014 0.000 1.090 185 L CA 0.541 55.331 54.840 -0.082 0.000 0.802 185 L CB -0.321 41.767 42.059 0.048 0.000 0.947 185 L HN 0.745 nan 8.230 nan 0.000 0.453 186 A N -0.394 122.397 122.820 -0.048 0.000 2.574 186 A HA 0.837 5.158 4.320 0.003 0.000 0.297 186 A C -1.481 176.153 177.584 0.084 0.000 1.062 186 A CA -0.046 52.089 52.037 0.163 0.000 0.686 186 A CB 1.527 20.631 19.000 0.174 0.000 1.285 186 A HN 0.019 nan 8.150 nan 0.000 0.403 187 A N 0.149 123.061 122.820 0.154 0.000 2.549 187 A HA 0.986 5.308 4.320 0.003 0.000 0.297 187 A C -0.138 177.211 177.584 -0.392 0.000 1.061 187 A CA 0.046 52.032 52.037 -0.085 0.000 0.690 187 A CB 1.515 20.603 19.000 0.148 0.000 1.287 187 A HN 2.544 nan 8.150 nan 0.000 0.402 188 G N -0.631 107.542 108.800 -1.045 0.000 2.606 188 G HA2 0.788 4.749 3.960 0.003 0.000 0.300 188 G HA3 0.788 4.749 3.960 0.003 0.000 0.300 188 G C -1.414 172.852 174.900 -1.056 0.000 1.360 188 G CA 0.162 44.550 45.100 -1.187 0.000 0.783 188 G HN 2.073 nan 8.290 nan 0.000 0.484 189 Y N -2.868 116.988 120.300 -0.740 0.000 2.624 189 Y HA 0.713 5.264 4.550 0.002 0.000 0.334 189 Y C -1.111 174.575 175.900 -0.357 0.000 1.155 189 Y CA -1.668 56.179 58.100 -0.423 0.000 1.046 189 Y CB 1.291 39.563 38.460 -0.312 0.000 1.316 189 Y HN 0.839 nan 8.280 nan 0.000 0.457 190 C N 5.363 124.663 119.300 -0.000 0.000 2.364 190 C HA 0.706 5.168 4.460 0.003 0.000 0.324 190 C C -0.545 174.240 174.990 -0.341 0.000 1.234 190 C CA -0.662 58.305 59.018 -0.084 0.000 1.417 190 C CB 0.341 28.185 27.740 0.174 0.000 2.101 190 C HN 1.008 nan 8.230 nan 0.000 0.466 191 M N 6.091 125.564 119.600 -0.212 0.000 2.209 191 M HA 0.503 4.984 4.480 0.003 0.000 0.355 191 M C -1.671 174.420 176.300 -0.348 0.000 1.171 191 M CA -0.175 54.928 55.300 -0.328 0.000 1.069 191 M CB 0.824 33.331 32.600 -0.155 0.000 1.622 191 M HN 0.760 nan 8.290 nan 0.000 0.459 192 Y N 4.159 124.508 120.300 0.082 0.000 2.593 192 Y HA 0.487 5.039 4.550 0.003 0.000 0.331 192 Y C 0.341 176.265 175.900 0.041 0.000 0.986 192 Y CA -0.505 57.641 58.100 0.076 0.000 1.262 192 Y CB 0.384 38.892 38.460 0.080 0.000 1.098 192 Y HN 0.776 nan 8.280 nan 0.000 0.506 193 S N -0.627 115.156 115.700 0.138 0.000 3.629 193 S HA 0.277 4.748 4.470 0.003 0.000 0.319 193 S C 1.018 175.662 174.600 0.073 0.000 1.149 193 S CA -0.072 58.176 58.200 0.081 0.000 1.099 193 S CB 0.356 63.579 63.200 0.037 0.000 1.433 193 S HN 0.332 nan 8.310 nan 0.000 0.736 194 S N 1.035 116.766 115.700 0.052 0.000 2.440 194 S HA 0.118 4.590 4.470 0.003 0.000 0.238 194 S C 0.978 175.608 174.600 0.050 0.000 1.010 194 S CA 0.746 58.973 58.200 0.046 0.000 0.972 194 S CB -0.994 62.228 63.200 0.037 0.000 0.774 194 S HN 1.360 nan 8.310 nan 0.000 0.501 195 S N -0.116 115.618 115.700 0.057 0.000 2.634 195 S HA 0.713 5.185 4.470 0.003 0.000 0.296 195 S C -0.846 173.812 174.600 0.096 0.000 1.104 195 S CA -0.969 57.272 58.200 0.068 0.000 0.920 195 S CB 1.890 65.128 63.200 0.063 0.000 1.111 195 S HN 0.050 nan 8.310 nan 0.000 0.493 196 V N 2.743 122.740 119.914 0.138 0.000 2.333 196 V HA 0.453 4.575 4.120 0.003 0.000 0.274 196 V C -0.813 175.452 176.094 0.284 0.000 1.028 196 V CA -0.545 61.895 62.300 0.233 0.000 0.851 196 V CB 0.410 32.405 31.823 0.286 0.000 1.000 196 V HN 0.730 nan 8.190 nan 0.000 0.456 197 I N 5.410 126.106 120.570 0.210 0.000 2.436 197 I HA 0.409 4.581 4.170 0.003 0.000 0.289 197 I C -0.676 175.531 176.117 0.150 0.000 1.010 197 I CA -0.692 60.714 61.300 0.176 0.000 1.098 197 I CB 1.661 39.622 38.000 -0.065 0.000 1.266 197 I HN 0.505 nan 8.210 nan 0.000 0.434 198 F N 7.094 127.044 119.950 0.000 0.000 2.361 198 F HA 0.522 5.051 4.527 0.003 0.000 0.364 198 F C -0.423 175.287 175.800 -0.150 0.000 1.117 198 F CA -0.517 57.358 58.000 -0.207 0.000 1.071 198 F CB 1.093 39.676 39.000 -0.695 0.000 1.188 198 F HN 0.123 nan 8.300 nan 0.000 0.464 199 V N 7.735 127.204 119.914 -0.742 0.000 2.347 199 V HA 0.470 4.592 4.120 0.003 0.000 0.280 199 V C -0.835 174.873 176.094 -0.644 0.000 1.021 199 V CA -0.687 61.220 62.300 -0.655 0.000 0.847 199 V CB 1.289 32.499 31.823 -1.022 0.000 0.990 199 V HN 0.617 nan 8.190 nan 0.000 0.444 200 L N 4.688 125.779 121.223 -0.219 0.000 2.408 200 L HA 0.849 5.191 4.340 0.003 0.000 0.268 200 L C -0.396 176.533 176.870 0.099 0.000 0.986 200 L CA 0.193 54.994 54.840 -0.064 0.000 0.820 200 L CB 2.492 44.664 42.059 0.189 0.000 1.303 200 L HN 0.664 nan 8.230 nan 0.000 0.411 201 T N 5.270 119.877 114.554 0.089 0.000 2.879 201 T HA 0.518 4.870 4.350 0.003 0.000 0.290 201 T C 0.281 175.123 174.700 0.237 0.000 0.993 201 T CA -0.499 61.693 62.100 0.153 0.000 0.975 201 T CB 0.571 69.412 68.868 -0.045 0.000 0.981 201 T HN 0.610 nan 8.240 nan 0.000 0.439 202 I N 2.150 122.893 120.570 0.288 0.000 3.736 202 I HA 0.599 4.771 4.170 0.003 0.000 0.338 202 I C 1.160 177.416 176.117 0.233 0.000 1.558 202 I CA -0.439 61.016 61.300 0.259 0.000 1.147 202 I CB -0.212 37.916 38.000 0.215 0.000 1.275 202 I HN 0.874 nan 8.210 nan 0.000 0.454 203 G N 2.155 111.084 108.800 0.214 0.000 2.175 203 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 203 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 203 G C 0.203 175.165 174.900 0.103 0.000 0.982 203 G CA -0.008 45.199 45.100 0.177 0.000 0.641 203 G HN 0.498 nan 8.290 nan 0.000 0.527 204 K N -0.055 120.425 120.400 0.133 0.000 3.394 204 K HA 0.540 4.862 4.320 0.003 0.000 0.175 204 K C 0.421 177.160 176.600 0.231 0.000 1.047 204 K CA 0.446 56.826 56.287 0.155 0.000 0.814 204 K CB 0.850 33.454 32.500 0.172 0.000 0.803 204 K HN 1.657 nan 8.250 nan 0.000 0.522 205 G N -0.078 108.790 108.800 0.113 0.000 2.650 205 G HA2 -0.151 3.811 3.960 0.003 0.000 0.686 205 G HA3 -0.151 3.811 3.960 0.003 0.000 0.686 205 G C -1.133 173.780 174.900 0.022 0.000 1.205 205 G CA -1.097 44.027 45.100 0.041 0.000 0.781 205 G HN 0.052 nan 8.290 nan 0.000 0.648 206 V N 1.600 121.372 119.914 -0.237 0.000 2.407 206 V HA 0.717 4.839 4.120 0.003 0.000 0.278 206 V C -0.053 175.689 176.094 -0.586 0.000 1.037 206 V CA -0.241 61.920 62.300 -0.231 0.000 0.900 206 V CB 1.072 32.770 31.823 -0.208 0.000 0.983 206 V HN 0.583 nan 8.190 nan 0.000 0.459 207 F N 3.345 123.195 119.950 -0.166 0.000 2.495 207 F HA 0.663 5.192 4.527 0.003 0.000 0.327 207 F C -0.063 175.515 175.800 -0.369 0.000 1.103 207 F CA -0.830 56.964 58.000 -0.344 0.000 0.949 207 F CB 2.163 40.846 39.000 -0.529 0.000 1.142 207 F HN 0.159 nan 8.300 nan 0.000 0.457 208 V N 3.992 123.662 119.914 -0.406 0.000 2.376 208 V HA 0.408 4.530 4.120 0.003 0.000 0.287 208 V C -0.811 175.012 176.094 -0.452 0.000 1.015 208 V CA -0.900 61.233 62.300 -0.278 0.000 0.834 208 V CB 0.856 32.584 31.823 -0.159 0.000 1.001 208 V HN 0.484 nan 8.190 nan 0.000 0.428 209 F N 1.698 121.669 119.950 0.035 0.000 2.469 209 F HA 0.638 5.167 4.527 0.003 0.000 0.332 209 F C 0.752 176.710 175.800 0.264 0.000 1.103 209 F CA -0.451 57.626 58.000 0.129 0.000 0.979 209 F CB 2.171 41.244 39.000 0.121 0.000 1.137 209 F HN 0.316 nan 8.300 nan 0.000 0.463 210 T N 4.438 119.235 114.554 0.405 0.000 2.797 210 T HA 0.382 4.734 4.350 0.003 0.000 0.279 210 T C -0.761 174.123 174.700 0.306 0.000 0.991 210 T CA -0.517 61.775 62.100 0.320 0.000 0.979 210 T CB 1.286 70.252 68.868 0.162 0.000 0.943 210 T HN 0.376 nan 8.240 nan 0.000 0.444 211 L N 3.434 124.773 121.223 0.193 0.000 2.410 211 L HA 0.329 4.671 4.340 0.003 0.000 0.273 211 L C 0.053 176.870 176.870 -0.089 0.000 1.152 211 L CA -0.025 54.674 54.840 -0.234 0.000 0.855 211 L CB 0.375 42.182 42.059 -0.420 0.000 1.129 211 L HN 0.489 nan 8.230 nan 0.000 0.463 212 D N 6.997 127.340 120.400 -0.095 0.000 2.428 212 D HA 0.271 4.913 4.640 0.003 0.000 0.221 212 D C -1.883 174.343 176.300 -0.122 0.000 1.123 212 D CA -1.960 52.017 54.000 -0.040 0.000 0.869 212 D CB 1.682 42.534 40.800 0.087 0.000 1.032 212 D HN 0.398 nan 8.370 nan 0.000 0.506 213 P HA -0.077 nan 4.420 nan 0.000 0.222 213 P C 1.700 178.865 177.300 -0.225 0.000 1.147 213 P CA 0.650 63.661 63.100 -0.148 0.000 0.790 213 P CB 0.360 31.997 31.700 -0.105 0.000 0.780 214 L N -2.415 118.571 121.223 -0.396 0.000 2.056 214 L HA -0.133 4.209 4.340 0.003 0.000 0.207 214 L C 1.949 178.422 176.870 -0.661 0.000 1.078 214 L CA 1.713 56.135 54.840 -0.696 0.000 0.749 214 L CB -0.877 40.431 42.059 -1.252 0.000 0.901 214 L HN 0.037 nan 8.230 nan 0.000 0.433 215 Y N -1.116 119.171 120.300 -0.022 0.000 2.467 215 Y HA 0.342 4.894 4.550 0.003 0.000 0.250 215 Y C 1.671 177.544 175.900 -0.044 0.000 1.155 215 Y CA 0.135 58.223 58.100 -0.021 0.000 1.249 215 Y CB 0.518 38.977 38.460 -0.001 0.000 1.146 215 Y HN 0.216 nan 8.280 nan 0.000 0.524 216 G N 0.747 109.540 108.800 -0.013 0.000 2.147 216 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 216 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 216 G C -0.301 174.546 174.900 -0.088 0.000 1.005 216 G CA 0.075 45.138 45.100 -0.063 0.000 0.713 216 G HN 0.324 nan 8.290 nan 0.000 0.515 217 E N -1.071 119.081 120.200 -0.080 0.000 2.343 217 E HA 0.617 4.968 4.350 0.003 0.000 0.270 217 E C -0.719 175.795 176.600 -0.142 0.000 0.895 217 E CA -0.989 55.369 56.400 -0.070 0.000 0.767 217 E CB 1.320 31.058 29.700 0.064 0.000 1.248 217 E HN 0.042 nan 8.360 nan 0.000 0.440 218 F N 0.573 120.539 119.950 0.028 0.000 2.412 218 F HA 0.249 4.778 4.527 0.003 0.000 0.348 218 F C 0.421 176.332 175.800 0.185 0.000 1.102 218 F CA -0.403 57.648 58.000 0.084 0.000 1.196 218 F CB 0.997 39.968 39.000 -0.048 0.000 1.144 218 F HN 0.007 nan 8.300 nan 0.000 0.541 219 V N 4.730 124.896 119.914 0.420 0.000 2.540 219 V HA 0.278 4.400 4.120 0.003 0.000 0.302 219 V C -0.601 175.676 176.094 0.306 0.000 1.035 219 V CA -1.091 61.414 62.300 0.341 0.000 0.873 219 V CB 1.915 33.868 31.823 0.216 0.000 0.992 219 V HN 0.556 nan 8.190 nan 0.000 0.428 220 L N 5.176 126.529 121.223 0.217 0.000 2.513 220 L HA 0.338 4.680 4.340 0.003 0.000 0.272 220 L C 1.041 177.824 176.870 -0.145 0.000 1.187 220 L CA 1.665 56.339 54.840 -0.277 0.000 0.895 220 L CB 1.086 43.010 42.059 -0.224 0.000 1.147 220 L HN 0.926 nan 8.230 nan 0.000 0.483 221 T N 0.787 115.214 114.554 -0.212 0.000 3.041 221 T HA 0.272 4.624 4.350 0.003 0.000 0.276 221 T C 0.263 174.883 174.700 -0.133 0.000 0.948 221 T CA 0.143 62.185 62.100 -0.096 0.000 0.885 221 T CB -0.079 68.770 68.868 -0.032 0.000 1.175 221 T HN 0.634 nan 8.240 nan 0.000 0.529 222 Q N 0.411 120.072 119.800 -0.232 0.000 2.320 222 Q HA 0.492 4.834 4.340 0.003 0.000 0.272 222 Q C -2.108 173.717 176.000 -0.292 0.000 1.023 222 Q CA -0.458 55.216 55.803 -0.215 0.000 0.855 222 Q CB 2.031 30.652 28.738 -0.196 0.000 1.367 222 Q HN 0.357 nan 8.270 nan 0.000 0.406 223 E N 2.610 122.656 120.200 -0.257 0.000 2.227 223 E HA 0.384 4.736 4.350 0.003 0.000 0.268 223 E C -0.727 175.531 176.600 -0.570 0.000 0.907 223 E CA -0.971 55.199 56.400 -0.384 0.000 0.786 223 E CB 1.223 30.942 29.700 0.032 0.000 1.191 223 E HN 0.743 nan 8.360 nan 0.000 0.411 224 N N 1.594 119.612 118.700 -1.137 0.000 2.705 224 N HA -0.219 4.523 4.740 0.003 0.000 0.255 224 N C -0.441 174.826 175.510 -0.406 0.000 1.008 224 N CA 0.504 53.190 53.050 -0.606 0.000 0.742 224 N CB -1.043 37.289 38.487 -0.259 0.000 0.906 224 N HN 0.531 nan 8.380 nan 0.000 0.541 225 L N 0.445 121.405 121.223 -0.439 0.000 2.514 225 L HA -0.034 4.308 4.340 0.003 0.000 0.280 225 L C 0.499 177.227 176.870 -0.238 0.000 1.223 225 L CA 0.713 55.372 54.840 -0.301 0.000 0.864 225 L CB 0.441 42.322 42.059 -0.297 0.000 1.118 225 L HN 0.116 nan 8.230 nan 0.000 0.494 226 Q N 5.530 125.212 119.800 -0.196 0.000 2.321 226 Q HA 0.373 4.715 4.340 0.003 0.000 0.270 226 Q C -0.855 175.049 176.000 -0.159 0.000 1.032 226 Q CA -0.587 55.123 55.803 -0.155 0.000 0.784 226 Q CB 2.681 31.345 28.738 -0.122 0.000 1.264 226 Q HN 0.682 nan 8.270 nan 0.000 0.448 227 I N 3.570 124.054 120.570 -0.143 0.000 2.428 227 I HA 0.283 4.455 4.170 0.003 0.000 0.289 227 I C -2.136 173.920 176.117 -0.100 0.000 1.019 227 I CA -1.958 59.253 61.300 -0.148 0.000 1.351 227 I CB 1.353 39.265 38.000 -0.146 0.000 1.412 227 I HN 0.301 nan 8.210 nan 0.000 0.513 228 P HA -0.024 nan 4.420 nan 0.000 0.266 228 P C -0.167 177.113 177.300 -0.033 0.000 1.186 228 P CA -0.021 63.045 63.100 -0.057 0.000 0.767 228 P CB 0.373 32.046 31.700 -0.046 0.000 0.820 229 K N 0.376 120.764 120.400 -0.021 0.000 2.288 229 K HA 0.021 4.343 4.320 0.003 0.000 0.201 229 K C 0.871 177.480 176.600 0.014 0.000 1.048 229 K CA 1.037 57.322 56.287 -0.003 0.000 0.956 229 K CB -0.199 32.299 32.500 -0.002 0.000 0.746 229 K HN 0.662 nan 8.250 nan 0.000 0.461 230 S N -1.617 114.088 115.700 0.009 0.000 2.685 230 S HA 0.793 5.265 4.470 0.003 0.000 0.282 230 S C -0.328 174.273 174.600 0.003 0.000 1.159 230 S CA -0.561 57.651 58.200 0.020 0.000 0.833 230 S CB 2.650 65.855 63.200 0.009 0.000 1.151 230 S HN 0.153 nan 8.310 nan 0.000 0.485 231 G N 0.182 108.977 108.800 -0.010 0.000 2.387 231 G HA2 0.380 4.342 3.960 0.003 0.000 0.309 231 G HA3 0.380 4.342 3.960 0.003 0.000 0.309 231 G C -1.404 173.424 174.900 -0.121 0.000 1.641 231 G CA -0.906 44.171 45.100 -0.039 0.000 0.904 231 G HN 0.589 nan 8.290 nan 0.000 0.661 232 K N 1.607 121.843 120.400 -0.273 0.000 3.006 232 K HA 0.373 4.695 4.320 0.003 0.000 0.262 232 K C -0.319 176.159 176.600 -0.203 0.000 1.289 232 K CA 0.078 55.969 56.287 -0.660 0.000 1.245 232 K CB -0.155 31.995 32.500 -0.582 0.000 1.614 232 K HN 0.419 nan 8.250 nan 0.000 0.322 233 I N 1.215 121.852 120.570 0.111 0.000 2.548 233 I HA 0.225 4.397 4.170 0.003 0.000 0.287 233 I C -0.698 175.693 176.117 0.458 0.000 1.103 233 I CA -1.255 60.198 61.300 0.255 0.000 1.049 233 I CB 1.269 39.345 38.000 0.126 0.000 1.232 233 I HN 0.136 nan 8.210 nan 0.000 0.429 234 Y N 3.173 123.682 120.300 0.348 0.000 2.509 234 Y HA 0.838 5.390 4.550 0.003 0.000 0.341 234 Y C -0.359 175.761 175.900 0.366 0.000 1.038 234 Y CA -1.169 57.163 58.100 0.386 0.000 1.089 234 Y CB 1.942 40.596 38.460 0.324 0.000 1.241 234 Y HN 0.401 nan 8.280 nan 0.000 0.468 235 S N 3.380 119.353 115.700 0.455 0.000 2.721 235 S HA 0.712 5.184 4.470 0.003 0.000 0.264 235 S C -1.913 172.799 174.600 0.185 0.000 1.161 235 S CA -0.421 57.989 58.200 0.351 0.000 1.113 235 S CB -0.390 63.055 63.200 0.407 0.000 1.079 235 S HN 0.574 nan 8.310 nan 0.000 0.479 236 F N 2.216 122.134 119.950 -0.053 0.000 2.645 236 F HA 0.465 4.993 4.527 0.002 0.000 0.310 236 F C -0.025 175.243 175.800 -0.887 0.000 1.102 236 F CA -1.115 56.670 58.000 -0.359 0.000 0.952 236 F CB 1.331 40.335 39.000 0.005 0.000 1.326 236 F HN 0.456 nan 8.300 nan 0.000 0.456 237 N N 1.511 119.719 118.700 -0.821 0.000 2.555 237 N HA 0.099 4.841 4.740 0.003 0.000 0.244 237 N C 0.442 175.886 175.510 -0.110 0.000 1.114 237 N CA 0.314 52.965 53.050 -0.666 0.000 0.963 237 N CB 0.279 38.465 38.487 -0.501 0.000 1.276 237 N HN 0.636 nan 8.380 nan 0.000 0.510 238 E N 1.585 121.760 120.200 -0.040 0.000 2.418 238 E HA -0.054 4.297 4.350 0.003 0.000 0.197 238 E C 1.373 177.850 176.600 -0.205 0.000 1.026 238 E CA 0.313 56.695 56.400 -0.030 0.000 0.862 238 E CB 0.147 29.875 29.700 0.046 0.000 0.799 238 E HN 0.763 nan 8.360 nan 0.000 0.518 239 G N 1.318 110.015 108.800 -0.171 0.000 2.470 239 G HA2 -0.252 3.710 3.960 0.003 0.000 0.220 239 G HA3 -0.252 3.710 3.960 0.003 0.000 0.220 239 G C 1.189 175.940 174.900 -0.248 0.000 1.121 239 G CA 0.445 45.449 45.100 -0.161 0.000 0.766 239 G HN 0.267 nan 8.290 nan 0.000 0.553 240 N N -0.967 117.484 118.700 -0.414 0.000 2.322 240 N HA 0.074 4.816 4.740 0.003 0.000 0.194 240 N C 1.327 176.145 175.510 -1.152 0.000 1.126 240 N CA -0.351 52.339 53.050 -0.599 0.000 0.845 240 N CB -0.058 38.136 38.487 -0.490 0.000 0.976 240 N HN 0.467 nan 8.380 nan 0.000 0.475 241 Y N 1.979 121.571 120.300 -1.179 0.000 2.193 241 Y HA -0.176 4.376 4.550 0.003 0.000 0.285 241 Y C 1.545 177.125 175.900 -0.534 0.000 1.166 241 Y CA 1.494 58.938 58.100 -1.094 0.000 1.181 241 Y CB 0.176 38.325 38.460 -0.518 0.000 0.976 241 Y HN -0.110 nan 8.280 nan 0.000 0.520 242 K N 0.303 120.562 120.400 -0.235 0.000 2.487 242 K HA 0.077 4.399 4.320 0.003 0.000 0.192 242 K C 0.815 177.306 176.600 -0.182 0.000 1.027 242 K CA 0.449 56.644 56.287 -0.153 0.000 1.054 242 K CB 0.044 32.523 32.500 -0.036 0.000 0.824 242 K HN 0.443 nan 8.250 nan 0.000 0.510 243 L N -0.491 120.562 121.223 -0.284 0.000 2.808 243 L HA 0.224 4.566 4.340 0.003 0.000 0.246 243 L C 0.228 177.091 176.870 -0.012 0.000 1.153 243 L CA -0.437 54.317 54.840 -0.143 0.000 0.956 243 L CB -0.015 41.964 42.059 -0.133 0.000 1.270 243 L HN 0.070 nan 8.230 nan 0.000 0.528 244 W N 0.847 122.087 121.300 -0.099 0.000 2.367 244 W HA 0.327 4.989 4.660 0.005 0.000 0.369 244 W C 0.327 176.782 176.519 -0.107 0.000 1.276 244 W CA -1.060 56.228 57.345 -0.095 0.000 1.415 244 W CB 0.453 29.829 29.460 -0.140 0.000 1.306 244 W HN -0.157 nan 8.180 nan 0.000 0.669 245 D N 0.727 121.242 120.400 0.191 0.000 2.344 245 D HA -0.004 4.637 4.640 0.003 0.000 0.244 245 D C 1.333 177.651 176.300 0.030 0.000 1.134 245 D CA 0.018 54.064 54.000 0.077 0.000 0.930 245 D CB 0.851 41.687 40.800 0.061 0.000 1.175 245 D HN 0.233 nan 8.370 nan 0.000 0.437 246 E N 1.115 121.319 120.200 0.007 0.000 2.153 246 E HA -0.171 4.181 4.350 0.003 0.000 0.194 246 E C 1.272 177.878 176.600 0.010 0.000 0.988 246 E CA 1.007 57.402 56.400 -0.008 0.000 0.811 246 E CB -0.207 29.494 29.700 0.002 0.000 0.746 246 E HN 0.461 nan 8.360 nan 0.000 0.466 247 N N 0.942 119.655 118.700 0.021 0.000 2.244 247 N HA -0.144 4.598 4.740 0.003 0.000 0.183 247 N C 1.773 177.297 175.510 0.023 0.000 1.016 247 N CA 0.569 53.644 53.050 0.042 0.000 0.866 247 N CB -0.242 38.264 38.487 0.031 0.000 0.980 247 N HN 0.037 nan 8.380 nan 0.000 0.430 248 L N 1.374 122.572 121.223 -0.042 0.000 2.044 248 L HA -0.017 4.325 4.340 0.003 0.000 0.205 248 L C 1.567 178.397 176.870 -0.067 0.000 1.075 248 L CA 1.647 56.408 54.840 -0.131 0.000 0.747 248 L CB -0.446 41.469 42.059 -0.240 0.000 0.903 248 L HN 0.023 nan 8.230 nan 0.000 0.435 249 K N -0.030 120.349 120.400 -0.035 0.000 2.113 249 K HA -0.212 4.110 4.320 0.003 0.000 0.208 249 K C 2.222 178.843 176.600 0.036 0.000 1.047 249 K CA 1.949 58.197 56.287 -0.065 0.000 0.928 249 K CB -0.582 31.700 32.500 -0.362 0.000 0.716 249 K HN 0.425 nan 8.250 nan 0.000 0.446 250 K N 1.358 121.781 120.400 0.038 0.000 2.057 250 K HA -0.185 4.137 4.320 0.003 0.000 0.206 250 K C 1.874 178.449 176.600 -0.041 0.000 1.050 250 K CA 1.629 57.959 56.287 0.071 0.000 0.935 250 K CB -1.347 31.248 32.500 0.159 0.000 0.715 250 K HN 0.431 nan 8.250 nan 0.000 0.439 251 Y N 1.028 121.124 120.300 -0.339 0.000 2.145 251 Y HA -0.170 4.381 4.550 0.003 0.000 0.286 251 Y C 2.036 177.540 175.900 -0.659 0.000 1.145 251 Y CA 1.688 59.262 58.100 -0.876 0.000 1.148 251 Y CB 0.040 37.963 38.460 -0.895 0.000 0.981 251 Y HN 0.141 nan 8.280 nan 0.000 0.507 252 I N 0.869 121.075 120.570 -0.608 0.000 2.179 252 I HA -0.284 3.888 4.170 0.003 0.000 0.242 252 I C 1.881 177.679 176.117 -0.532 0.000 1.088 252 I CA 1.634 62.507 61.300 -0.712 0.000 1.357 252 I CB -1.397 36.465 38.000 -0.230 0.000 1.051 252 I HN 0.311 nan 8.210 nan 0.000 0.409 253 D N 1.177 121.435 120.400 -0.237 0.000 2.133 253 D HA -0.190 4.452 4.640 0.003 0.000 0.195 253 D C 1.722 177.880 176.300 -0.238 0.000 0.997 253 D CA 1.307 55.209 54.000 -0.164 0.000 0.840 253 D CB -0.261 40.524 40.800 -0.024 0.000 0.947 253 D HN 0.323 nan 8.370 nan 0.000 0.452 254 D N -0.112 120.105 120.400 -0.305 0.000 2.224 254 D HA -0.042 4.600 4.640 0.003 0.000 0.205 254 D C 2.272 178.349 176.300 -0.372 0.000 0.965 254 D CA 0.139 53.984 54.000 -0.258 0.000 0.852 254 D CB -0.237 40.473 40.800 -0.150 0.000 0.947 254 D HN 0.246 nan 8.370 nan 0.000 0.494 255 L N 0.517 121.328 121.223 -0.686 0.000 2.127 255 L HA -0.164 4.177 4.340 0.003 0.000 0.211 255 L C 2.143 178.780 176.870 -0.388 0.000 1.089 255 L CA 1.152 55.464 54.840 -0.881 0.000 0.757 255 L CB -0.278 40.917 42.059 -1.441 0.000 0.899 255 L HN -0.004 nan 8.230 nan 0.000 0.434 256 K N -0.388 119.839 120.400 -0.289 0.000 2.288 256 K HA -0.025 4.297 4.320 0.003 0.000 0.201 256 K C 0.294 176.862 176.600 -0.052 0.000 1.048 256 K CA 0.217 56.438 56.287 -0.110 0.000 0.956 256 K CB 0.057 32.486 32.500 -0.119 0.000 0.746 256 K HN 0.207 nan 8.250 nan 0.000 0.461 257 E N 2.261 122.421 120.200 -0.067 0.000 2.366 257 E HA 0.051 4.403 4.350 0.003 0.000 0.266 257 E C -2.410 174.199 176.600 0.016 0.000 1.015 257 E CA -1.987 54.400 56.400 -0.023 0.000 0.906 257 E CB 0.178 29.865 29.700 -0.022 0.000 0.979 257 E HN 0.041 nan 8.360 nan 0.000 0.443 258 P HA 0.055 nan 4.420 nan 0.000 0.271 258 P C 0.425 177.742 177.300 0.029 0.000 1.220 258 P CA 0.008 63.126 63.100 0.030 0.000 0.768 258 P CB 0.757 32.467 31.700 0.018 0.000 0.848 259 G N 4.711 113.533 108.800 0.037 0.000 2.468 259 G HA2 0.112 4.074 3.960 0.003 0.000 0.264 259 G HA3 0.112 4.074 3.960 0.003 0.000 0.264 259 G C -1.224 173.687 174.900 0.019 0.000 1.460 259 G CA -0.665 44.454 45.100 0.032 0.000 1.060 259 G HN 0.318 nan 8.290 nan 0.000 0.543 260 P HA -0.116 nan 4.420 nan 0.000 0.218 260 P C 1.880 179.184 177.300 0.007 0.000 1.149 260 P CA 2.018 65.124 63.100 0.010 0.000 0.817 260 P CB -0.043 31.663 31.700 0.009 0.000 0.785 261 S N -1.353 114.351 115.700 0.007 0.000 2.481 261 S HA 0.166 4.637 4.470 0.003 0.000 0.231 261 S C 1.760 176.362 174.600 0.004 0.000 0.996 261 S CA 0.912 59.114 58.200 0.003 0.000 0.942 261 S CB -1.247 61.952 63.200 -0.001 0.000 0.768 261 S HN 0.354 nan 8.310 nan 0.000 0.520 262 G N 0.614 109.418 108.800 0.008 0.000 2.176 262 G HA2 -0.211 3.751 3.960 0.003 0.000 0.232 262 G HA3 -0.211 3.751 3.960 0.003 0.000 0.232 262 G C -0.159 174.749 174.900 0.013 0.000 0.986 262 G CA -0.049 45.057 45.100 0.009 0.000 0.643 262 G HN 0.558 nan 8.290 nan 0.000 0.522 263 K N 1.988 122.397 120.400 0.014 0.000 2.263 263 K HA 0.449 4.770 4.320 0.003 0.000 0.272 263 K C -2.124 174.502 176.600 0.043 0.000 1.033 263 K CA -1.763 54.535 56.287 0.019 0.000 0.884 263 K CB 2.242 34.742 32.500 0.001 0.000 1.107 263 K HN 0.155 nan 8.250 nan 0.000 0.460 264 P HA 0.029 nan 4.420 nan 0.000 0.277 264 P C -0.656 176.770 177.300 0.210 0.000 1.276 264 P CA -0.343 62.837 63.100 0.133 0.000 0.788 264 P CB 0.440 32.201 31.700 0.101 0.000 1.114 265 Y N -1.033 119.296 120.300 0.048 0.000 2.357 265 Y HA 0.151 4.703 4.550 0.002 0.000 0.340 265 Y C 1.482 177.475 175.900 0.155 0.000 1.260 265 Y CA 0.386 58.558 58.100 0.121 0.000 1.425 265 Y CB 0.096 38.678 38.460 0.204 0.000 1.326 265 Y HN 0.191 nan 8.280 nan 0.000 0.580 266 S N 0.821 116.670 115.700 0.248 0.000 2.554 266 S HA 0.691 5.162 4.470 0.003 0.000 0.278 266 S C -0.452 174.154 174.600 0.011 0.000 1.242 266 S CA -0.765 57.502 58.200 0.112 0.000 1.051 266 S CB 0.698 63.917 63.200 0.033 0.000 0.986 266 S HN 0.698 nan 8.310 nan 0.000 0.502 267 A N 3.876 126.599 122.820 -0.161 0.000 2.276 267 A HA 0.773 5.094 4.320 0.003 0.000 0.316 267 A C -0.312 177.152 177.584 -0.199 0.000 1.229 267 A CA -0.728 51.022 52.037 -0.478 0.000 0.851 267 A CB 0.464 19.142 19.000 -0.537 0.000 1.165 267 A HN 0.632 nan 8.150 nan 0.000 0.513 268 R N 1.240 121.658 120.500 -0.137 0.000 2.533 268 R HA 0.375 4.717 4.340 0.003 0.000 0.288 268 R C -2.231 174.150 176.300 0.134 0.000 1.039 268 R CA -0.449 55.652 56.100 0.002 0.000 0.909 268 R CB 1.476 31.778 30.300 0.004 0.000 1.195 268 R HN 0.760 nan 8.270 nan 0.000 0.438 269 Y N 3.252 123.552 120.300 0.001 0.000 2.317 269 Y HA 0.321 4.872 4.550 0.003 0.000 0.329 269 Y C 0.473 176.406 175.900 0.054 0.000 1.101 269 Y CA -0.492 57.642 58.100 0.056 0.000 1.228 269 Y CB 0.745 39.239 38.460 0.056 0.000 1.123 269 Y HN 0.637 nan 8.280 nan 0.000 0.457 270 I N 3.273 123.700 120.570 -0.238 0.000 2.286 270 I HA 0.020 4.191 4.170 0.003 0.000 0.245 270 I C 1.840 177.773 176.117 -0.307 0.000 1.104 270 I CA 1.691 62.877 61.300 -0.190 0.000 1.397 270 I CB -0.162 37.760 38.000 -0.131 0.000 1.072 270 I HN 0.966 nan 8.210 nan 0.000 0.417 271 G N 0.514 108.919 108.800 -0.658 0.000 2.163 271 G HA2 -0.238 3.724 3.960 0.003 0.000 0.213 271 G HA3 -0.238 3.724 3.960 0.003 0.000 0.213 271 G C 0.456 175.233 174.900 -0.205 0.000 0.991 271 G CA 0.161 44.955 45.100 -0.510 0.000 0.653 271 G HN 0.404 nan 8.290 nan 0.000 0.518 272 S N 0.035 115.614 115.700 -0.201 0.000 2.474 272 S HA 0.588 5.059 4.470 0.003 0.000 0.321 272 S C 1.333 175.830 174.600 -0.172 0.000 1.080 272 S CA 0.054 58.181 58.200 -0.122 0.000 1.106 272 S CB 1.311 64.454 63.200 -0.094 0.000 0.984 272 S HN 1.105 nan 8.310 nan 0.000 0.464 273 L N 6.908 128.040 121.223 -0.151 0.000 1.989 273 L HA -0.015 4.326 4.340 0.003 0.000 0.211 273 L C 2.074 178.746 176.870 -0.329 0.000 1.071 273 L CA 2.110 56.796 54.840 -0.257 0.000 0.749 273 L CB -0.826 41.133 42.059 -0.167 0.000 0.890 273 L HN 0.635 nan 8.230 nan 0.000 0.431 274 V N 0.256 120.000 119.914 -0.283 0.000 2.295 274 V HA -0.231 3.891 4.120 0.003 0.000 0.246 274 V C 2.625 178.568 176.094 -0.253 0.000 1.049 274 V CA 1.839 63.922 62.300 -0.361 0.000 1.024 274 V CB -1.684 29.933 31.823 -0.343 0.000 0.648 274 V HN 0.664 nan 8.190 nan 0.000 0.447 275 G N -0.346 108.354 108.800 -0.167 0.000 2.459 275 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 275 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 275 G C 1.303 176.154 174.900 -0.083 0.000 1.183 275 G CA 1.086 46.134 45.100 -0.087 0.000 0.776 275 G HN 0.491 nan 8.290 nan 0.000 0.552 276 D N -0.214 120.087 120.400 -0.166 0.000 2.144 276 D HA -0.096 4.546 4.640 0.003 0.000 0.199 276 D C 2.004 178.182 176.300 -0.204 0.000 0.984 276 D CA 0.645 54.541 54.000 -0.174 0.000 0.834 276 D CB -0.206 40.451 40.800 -0.238 0.000 0.955 276 D HN 0.314 nan 8.370 nan 0.000 0.465 277 F N 1.060 120.745 119.950 -0.441 0.000 2.084 277 F HA -0.169 4.359 4.527 0.002 0.000 0.296 277 F C 2.470 178.142 175.800 -0.213 0.000 1.111 277 F CA 1.553 59.327 58.000 -0.376 0.000 1.224 277 F CB -0.572 38.142 39.000 -0.476 0.000 0.991 277 F HN -0.047 nan 8.300 nan 0.000 0.471 278 H N 0.385 119.285 119.070 -0.283 0.000 2.357 278 H HA -0.235 4.324 4.556 0.003 0.000 0.296 278 H C 2.577 177.806 175.328 -0.164 0.000 1.108 278 H CA 2.587 58.526 56.048 -0.181 0.000 1.273 278 H CB -0.314 29.428 29.762 -0.034 0.000 1.367 278 H HN 0.256 nan 8.280 nan 0.000 0.498 279 R N -0.757 119.676 120.500 -0.111 0.000 2.066 279 R HA -0.118 4.224 4.340 0.003 0.000 0.232 279 R C 2.022 178.284 176.300 -0.064 0.000 1.131 279 R CA 1.894 58.000 56.100 0.010 0.000 0.955 279 R CB -0.326 30.020 30.300 0.077 0.000 0.851 279 R HN 0.373 nan 8.270 nan 0.000 0.432 280 T N 1.807 116.262 114.554 -0.165 0.000 2.720 280 T HA -0.167 4.185 4.350 0.003 0.000 0.268 280 T C 1.676 176.193 174.700 -0.305 0.000 1.037 280 T CA 1.287 63.286 62.100 -0.169 0.000 1.144 280 T CB -0.226 68.540 68.868 -0.169 0.000 0.864 280 T HN 0.139 nan 8.240 nan 0.000 0.444 281 L N 0.396 121.287 121.223 -0.553 0.000 2.083 281 L HA 0.078 4.420 4.340 0.003 0.000 0.209 281 L C 2.076 178.672 176.870 -0.456 0.000 1.083 281 L CA 1.499 56.004 54.840 -0.559 0.000 0.752 281 L CB -0.435 41.198 42.059 -0.709 0.000 0.899 281 L HN 0.262 nan 8.230 nan 0.000 0.433 282 L N -2.440 118.454 121.223 -0.549 0.000 2.102 282 L HA -0.119 4.223 4.340 0.003 0.000 0.202 282 L C 1.584 178.020 176.870 -0.723 0.000 1.076 282 L CA 0.991 55.404 54.840 -0.712 0.000 0.761 282 L CB -0.228 41.189 42.059 -1.070 0.000 0.921 282 L HN 0.253 nan 8.230 nan 0.000 0.444 283 Y N -0.675 119.523 120.300 -0.169 0.000 2.445 283 Y HA 0.410 4.962 4.550 0.003 0.000 0.247 283 Y C 1.201 177.046 175.900 -0.092 0.000 1.129 283 Y CA 0.232 58.266 58.100 -0.109 0.000 1.251 283 Y CB 0.562 38.972 38.460 -0.083 0.000 1.176 283 Y HN 0.187 nan 8.280 nan 0.000 0.522 284 G N -0.205 108.582 108.800 -0.023 0.000 2.710 284 G HA2 0.332 4.294 3.960 0.003 0.000 0.668 284 G HA3 0.332 4.294 3.960 0.003 0.000 0.668 284 G C 0.046 174.975 174.900 0.048 0.000 1.320 284 G CA -0.519 44.576 45.100 -0.008 0.000 0.860 284 G HN 1.108 nan 8.290 nan 0.000 0.538 285 G N -1.312 107.535 108.800 0.078 0.000 2.378 285 G HA2 0.460 4.422 3.960 0.003 0.000 0.198 285 G HA3 0.460 4.422 3.960 0.003 0.000 0.198 285 G C -0.557 174.469 174.900 0.211 0.000 1.223 285 G CA 0.230 45.429 45.100 0.165 0.000 1.088 285 G HN 2.349 nan 8.290 nan 0.000 0.530 286 I N -0.567 120.184 120.570 0.302 0.000 2.656 286 I HA 0.739 4.911 4.170 0.003 0.000 0.292 286 I C -1.396 174.912 176.117 0.318 0.000 1.144 286 I CA -1.259 60.231 61.300 0.317 0.000 1.038 286 I CB 2.023 40.265 38.000 0.404 0.000 1.244 286 I HN 0.954 nan 8.210 nan 0.000 0.420 287 Y N 6.092 126.435 120.300 0.072 0.000 2.377 287 Y HA 0.833 5.384 4.550 0.002 0.000 0.339 287 Y C -0.369 175.321 175.900 -0.350 0.000 1.011 287 Y CA -0.558 57.496 58.100 -0.076 0.000 1.093 287 Y CB 2.024 40.501 38.460 0.027 0.000 1.201 287 Y HN 0.582 nan 8.280 nan 0.000 0.455 288 G N 3.887 111.733 108.800 -1.590 0.000 2.638 288 G HA2 0.409 4.371 3.960 0.003 0.000 0.302 288 G HA3 0.409 4.371 3.960 0.003 0.000 0.302 288 G C -2.619 171.453 174.900 -1.380 0.000 1.365 288 G CA -0.574 43.539 45.100 -1.644 0.000 0.987 288 G HN 0.529 nan 8.290 nan 0.000 0.495 289 Y N 3.143 122.895 120.300 -0.914 0.000 2.705 289 Y HA 0.438 4.990 4.550 0.002 0.000 0.355 289 Y C -2.381 173.284 175.900 -0.392 0.000 1.039 289 Y CA -2.473 55.349 58.100 -0.464 0.000 1.233 289 Y CB 1.854 40.184 38.460 -0.216 0.000 1.103 289 Y HN 0.369 nan 8.280 nan 0.000 0.624 290 P HA 0.244 nan 4.420 nan 0.000 0.274 290 P C -0.602 176.800 177.300 0.169 0.000 1.256 290 P CA -0.447 62.611 63.100 -0.071 0.000 0.795 290 P CB 0.749 32.322 31.700 -0.212 0.000 1.038 291 R N 0.665 121.244 120.500 0.132 0.000 2.615 291 R HA 0.504 4.846 4.340 0.003 0.000 0.270 291 R C -0.551 175.901 176.300 0.254 0.000 1.081 291 R CA -0.365 55.841 56.100 0.177 0.000 1.154 291 R CB -0.054 30.323 30.300 0.128 0.000 1.063 291 R HN 0.502 nan 8.270 nan 0.000 0.519 292 D N -0.882 119.670 120.400 0.252 0.000 2.664 292 D HA 0.176 4.818 4.640 0.003 0.000 0.292 292 D C -0.182 176.211 176.300 0.155 0.000 1.214 292 D CA -1.060 53.104 54.000 0.274 0.000 0.932 292 D CB 0.950 41.941 40.800 0.317 0.000 1.420 292 D HN 0.455 nan 8.370 nan 0.000 0.471 293 K N -0.814 119.652 120.400 0.109 0.000 2.281 293 K HA -0.103 4.218 4.320 0.003 0.000 0.203 293 K C 1.983 178.619 176.600 0.061 0.000 1.046 293 K CA 1.848 58.177 56.287 0.069 0.000 0.938 293 K CB -0.367 32.157 32.500 0.041 0.000 0.737 293 K HN 0.505 nan 8.250 nan 0.000 0.458 294 K N 0.802 121.243 120.400 0.069 0.000 2.168 294 K HA 0.097 4.419 4.320 0.003 0.000 0.201 294 K C 1.108 177.753 176.600 0.075 0.000 1.049 294 K CA 0.744 57.068 56.287 0.063 0.000 0.974 294 K CB 0.209 32.745 32.500 0.059 0.000 0.792 294 K HN 0.007 nan 8.250 nan 0.000 0.463 295 S N 1.502 117.266 115.700 0.106 0.000 2.475 295 S HA 0.288 4.759 4.470 0.003 0.000 0.249 295 S C 0.170 174.831 174.600 0.102 0.000 1.298 295 S CA -0.554 57.706 58.200 0.100 0.000 1.125 295 S CB 1.226 64.500 63.200 0.123 0.000 1.054 295 S HN 0.443 nan 8.310 nan 0.000 0.484 296 K N 1.643 122.088 120.400 0.075 0.000 2.362 296 K HA 0.066 4.388 4.320 0.003 0.000 0.200 296 K C 0.702 177.344 176.600 0.070 0.000 1.046 296 K CA 0.681 57.012 56.287 0.073 0.000 0.952 296 K CB 0.065 32.599 32.500 0.056 0.000 0.753 296 K HN 0.248 nan 8.250 nan 0.000 0.466 297 N N -0.002 118.733 118.700 0.058 0.000 2.291 297 N HA 0.133 4.874 4.740 0.003 0.000 0.244 297 N C -0.216 175.313 175.510 0.031 0.000 1.216 297 N CA 0.569 53.646 53.050 0.046 0.000 0.879 297 N CB 1.376 39.883 38.487 0.033 0.000 1.167 297 N HN 0.252 nan 8.380 nan 0.000 0.515 298 G N 1.456 110.286 108.800 0.051 0.000 2.760 298 G HA2 -0.284 3.678 3.960 0.003 0.000 0.246 298 G HA3 -0.284 3.678 3.960 0.003 0.000 0.246 298 G C 0.332 175.181 174.900 -0.085 0.000 1.359 298 G CA 0.213 45.324 45.100 0.019 0.000 0.861 298 G HN 0.323 nan 8.290 nan 0.000 0.541 299 K N -1.062 119.137 120.400 -0.336 0.000 2.344 299 K HA 0.351 4.673 4.320 0.003 0.000 0.200 299 K C 1.301 177.699 176.600 -0.337 0.000 1.132 299 K CA -0.184 55.852 56.287 -0.419 0.000 0.935 299 K CB -0.017 31.975 32.500 -0.847 0.000 1.089 299 K HN 0.512 nan 8.250 nan 0.000 0.496 300 L N 3.494 124.478 121.223 -0.398 0.000 2.485 300 L HA 0.117 4.459 4.340 0.003 0.000 0.275 300 L C 0.111 176.924 176.870 -0.094 0.000 1.207 300 L CA -0.119 54.598 54.840 -0.204 0.000 0.855 300 L CB 0.438 42.408 42.059 -0.148 0.000 1.114 300 L HN 0.215 nan 8.230 nan 0.000 0.485 301 R N 1.763 122.250 120.500 -0.023 0.000 2.357 301 R HA 0.127 4.469 4.340 0.003 0.000 0.296 301 R C 0.794 177.064 176.300 -0.050 0.000 1.052 301 R CA -0.774 55.337 56.100 0.019 0.000 0.988 301 R CB 1.066 31.478 30.300 0.187 0.000 1.025 301 R HN 0.459 nan 8.270 nan 0.000 0.469 302 L N 3.420 124.590 121.223 -0.089 0.000 1.970 302 L HA -0.214 4.128 4.340 0.003 0.000 0.212 302 L C 1.758 178.518 176.870 -0.183 0.000 1.071 302 L CA 1.862 56.632 54.840 -0.116 0.000 0.751 302 L CB -0.569 41.423 42.059 -0.111 0.000 0.889 302 L HN 0.666 nan 8.230 nan 0.000 0.432 303 L N -1.644 119.363 121.223 -0.360 0.000 2.072 303 L HA -0.178 4.164 4.340 0.003 0.000 0.205 303 L C 2.243 178.871 176.870 -0.403 0.000 1.079 303 L CA 1.788 56.344 54.840 -0.472 0.000 0.752 303 L CB -0.850 40.727 42.059 -0.805 0.000 0.906 303 L HN 0.378 nan 8.230 nan 0.000 0.436 304 Y N -0.595 119.686 120.300 -0.032 0.000 2.243 304 Y HA 0.004 4.556 4.550 0.004 0.000 0.293 304 Y C 2.434 178.298 175.900 -0.059 0.000 1.124 304 Y CA 1.248 59.328 58.100 -0.033 0.000 1.159 304 Y CB -0.404 38.033 38.460 -0.038 0.000 1.008 304 Y HN 0.243 nan 8.280 nan 0.000 0.527 305 E N -1.523 118.696 120.200 0.031 0.000 2.207 305 E HA 0.013 4.365 4.350 0.003 0.000 0.197 305 E C 2.042 178.577 176.600 -0.110 0.000 0.914 305 E CA 0.831 57.198 56.400 -0.054 0.000 0.914 305 E CB -0.300 29.372 29.700 -0.048 0.000 0.893 305 E HN 0.249 nan 8.360 nan 0.000 0.479 306 C N 1.088 120.335 119.300 -0.088 0.000 2.450 306 C HA 0.122 4.584 4.460 0.003 0.000 0.279 306 C C 2.692 177.638 174.990 -0.074 0.000 1.335 306 C CA 0.697 59.662 59.018 -0.088 0.000 1.749 306 C CB -0.780 26.925 27.740 -0.057 0.000 1.963 306 C HN 0.492 nan 8.230 nan 0.000 0.501 307 A N 1.993 124.779 122.820 -0.057 0.000 1.840 307 A HA -0.021 4.301 4.320 0.003 0.000 0.214 307 A C 0.214 177.791 177.584 -0.012 0.000 1.198 307 A CA 1.517 53.542 52.037 -0.020 0.000 0.608 307 A CB -1.897 17.098 19.000 -0.008 0.000 0.839 307 A HN 0.399 nan 8.150 nan 0.000 0.443 308 P HA -0.185 nan 4.420 nan 0.000 0.216 308 P C 1.551 178.806 177.300 -0.076 0.000 1.150 308 P CA 1.376 64.448 63.100 -0.047 0.000 0.843 308 P CB -0.129 31.510 31.700 -0.102 0.000 0.787 309 M N -1.185 118.290 119.600 -0.208 0.000 2.156 309 M HA -0.052 4.430 4.480 0.003 0.000 0.264 309 M C 2.065 178.244 176.300 -0.200 0.000 1.067 309 M CA 1.663 56.694 55.300 -0.447 0.000 1.131 309 M CB -1.909 30.251 32.600 -0.732 0.000 1.368 309 M HN -0.126 nan 8.290 nan 0.000 0.416 310 S N 0.400 116.066 115.700 -0.057 0.000 2.383 310 S HA -0.106 4.366 4.470 0.003 0.000 0.227 310 S C 1.731 176.405 174.600 0.123 0.000 1.026 310 S CA 0.848 59.080 58.200 0.052 0.000 0.981 310 S CB -0.505 62.730 63.200 0.059 0.000 0.818 310 S HN 0.399 nan 8.310 nan 0.000 0.472 311 F N 2.255 122.183 119.950 -0.036 0.000 2.134 311 F HA -0.033 4.495 4.527 0.003 0.000 0.299 311 F C 1.752 177.553 175.800 0.001 0.000 1.097 311 F CA 0.875 58.861 58.000 -0.022 0.000 1.264 311 F CB -0.425 38.541 39.000 -0.056 0.000 1.001 311 F HN 0.108 nan 8.300 nan 0.000 0.479 312 I N -1.084 119.493 120.570 0.012 0.000 2.202 312 I HA -0.257 3.915 4.170 0.003 0.000 0.242 312 I C 2.503 178.645 176.117 0.041 0.000 1.091 312 I CA 1.127 62.413 61.300 -0.023 0.000 1.368 312 I CB -0.723 37.355 38.000 0.129 0.000 1.058 312 I HN 0.015 nan 8.210 nan 0.000 0.410 313 V N 0.826 120.844 119.914 0.175 0.000 2.343 313 V HA -0.286 3.836 4.120 0.003 0.000 0.247 313 V C 2.358 178.471 176.094 0.033 0.000 1.051 313 V CA 2.117 64.517 62.300 0.167 0.000 1.036 313 V CB -0.331 31.667 31.823 0.291 0.000 0.654 313 V HN 0.440 nan 8.190 nan 0.000 0.451 314 E N -0.975 119.227 120.200 0.003 0.000 2.106 314 E HA -0.211 4.141 4.350 0.003 0.000 0.192 314 E C 2.195 178.739 176.600 -0.094 0.000 0.984 314 E CA 1.067 57.449 56.400 -0.029 0.000 0.806 314 E CB -0.151 29.548 29.700 -0.002 0.000 0.750 314 E HN 0.594 nan 8.360 nan 0.000 0.458 315 Q N -0.307 119.375 119.800 -0.198 0.000 2.439 315 Q HA -0.071 4.270 4.340 0.003 0.000 0.211 315 Q C 1.593 177.511 176.000 -0.136 0.000 0.978 315 Q CA 0.982 56.664 55.803 -0.202 0.000 0.897 315 Q CB 0.150 28.702 28.738 -0.310 0.000 0.956 315 Q HN 0.201 nan 8.270 nan 0.000 0.483 316 A N -0.692 122.063 122.820 -0.108 0.000 2.348 316 A HA 0.437 4.759 4.320 0.003 0.000 0.224 316 A C 1.320 178.849 177.584 -0.091 0.000 1.227 316 A CA 0.719 52.687 52.037 -0.115 0.000 0.885 316 A CB 0.397 19.327 19.000 -0.117 0.000 0.933 316 A HN 0.348 nan 8.150 nan 0.000 0.506 317 G N -2.007 106.755 108.800 -0.064 0.000 2.138 317 G HA2 0.097 4.059 3.960 0.003 0.000 0.193 317 G HA3 0.097 4.059 3.960 0.003 0.000 0.193 317 G C 0.589 175.475 174.900 -0.024 0.000 0.998 317 G CA 0.166 45.240 45.100 -0.043 0.000 0.668 317 G HN 1.288 nan 8.290 nan 0.000 0.516 318 G N -0.880 107.914 108.800 -0.010 0.000 3.119 318 G HA2 0.728 4.689 3.960 0.003 0.000 0.206 318 G HA3 0.728 4.689 3.960 0.003 0.000 0.206 318 G C -0.545 174.379 174.900 0.040 0.000 1.313 318 G CA -0.579 44.531 45.100 0.015 0.000 1.010 318 G HN 0.327 nan 8.290 nan 0.000 0.578 319 K N -1.085 119.354 120.400 0.065 0.000 2.426 319 K HA 0.571 4.893 4.320 0.003 0.000 0.251 319 K C -1.061 175.603 176.600 0.106 0.000 0.941 319 K CA -0.756 55.576 56.287 0.075 0.000 0.808 319 K CB 2.455 34.995 32.500 0.065 0.000 1.265 319 K HN 0.603 nan 8.250 nan 0.000 0.432 320 G N 0.747 109.608 108.800 0.102 0.000 2.728 320 G HA2 0.381 4.343 3.960 0.003 0.000 0.296 320 G HA3 0.381 4.343 3.960 0.003 0.000 0.296 320 G C -1.015 173.942 174.900 0.095 0.000 1.401 320 G CA -0.233 44.931 45.100 0.107 0.000 1.007 320 G HN 0.361 nan 8.290 nan 0.000 0.527 321 S N 0.940 116.710 115.700 0.117 0.000 2.634 321 S HA 0.515 4.987 4.470 0.003 0.000 0.296 321 S C 0.261 174.950 174.600 0.150 0.000 1.104 321 S CA -0.499 57.769 58.200 0.112 0.000 0.920 321 S CB 1.959 65.213 63.200 0.091 0.000 1.111 321 S HN 0.535 nan 8.310 nan 0.000 0.493 322 D N 0.482 120.959 120.400 0.128 0.000 2.325 322 D HA 0.270 4.912 4.640 0.003 0.000 0.225 322 D C 1.244 177.671 176.300 0.212 0.000 1.096 322 D CA 0.619 54.712 54.000 0.155 0.000 0.844 322 D CB -0.241 40.623 40.800 0.106 0.000 0.925 322 D HN 1.107 nan 8.370 nan 0.000 0.513 323 G N -0.253 108.610 108.800 0.105 0.000 2.213 323 G HA2 -0.286 3.676 3.960 0.003 0.000 0.226 323 G HA3 -0.286 3.676 3.960 0.003 0.000 0.226 323 G C 0.771 175.299 174.900 -0.620 0.000 0.992 323 G CA 0.305 45.188 45.100 -0.363 0.000 0.632 323 G HN 0.541 nan 8.290 nan 0.000 0.511 324 H N -1.179 117.892 119.070 0.003 0.000 2.636 324 H HA 0.398 4.955 4.556 0.002 0.000 0.202 324 H C 0.916 176.246 175.328 0.004 0.000 0.870 324 H CA 0.515 56.556 56.048 -0.011 0.000 0.943 324 H CB 0.778 30.538 29.762 -0.002 0.000 1.259 324 H HN 0.371 nan 8.280 nan 0.000 0.440 325 Q N 0.999 120.883 119.800 0.140 0.000 2.399 325 Q HA 0.348 4.690 4.340 0.003 0.000 0.276 325 Q C -0.769 175.274 176.000 0.072 0.000 1.098 325 Q CA -1.130 54.728 55.803 0.092 0.000 0.827 325 Q CB 2.471 31.264 28.738 0.091 0.000 1.386 325 Q HN 0.121 nan 8.270 nan 0.000 0.443 326 R N 1.949 122.485 120.500 0.060 0.000 2.446 326 R HA 0.012 4.354 4.340 0.003 0.000 0.314 326 R C 0.488 176.821 176.300 0.055 0.000 1.003 326 R CA 0.004 56.139 56.100 0.058 0.000 1.018 326 R CB 0.196 30.528 30.300 0.053 0.000 0.945 326 R HN 0.632 nan 8.270 nan 0.000 0.419 327 V N 5.879 125.827 119.914 0.057 0.000 2.282 327 V HA -0.316 3.806 4.120 0.003 0.000 0.249 327 V C 2.051 178.167 176.094 0.037 0.000 1.057 327 V CA 1.845 64.171 62.300 0.043 0.000 1.032 327 V CB -0.440 31.405 31.823 0.038 0.000 0.645 327 V HN 0.796 nan 8.190 nan 0.000 0.447 328 L N -0.072 121.181 121.223 0.049 0.000 2.633 328 L HA -0.100 4.242 4.340 0.003 0.000 0.235 328 L C 1.370 178.264 176.870 0.040 0.000 1.163 328 L CA 0.753 55.623 54.840 0.050 0.000 0.859 328 L CB -0.414 41.693 42.059 0.080 0.000 0.973 328 L HN 0.388 nan 8.230 nan 0.000 0.451 329 D N -0.482 119.940 120.400 0.037 0.000 2.369 329 D HA 0.238 4.880 4.640 0.003 0.000 0.211 329 D C 0.582 176.895 176.300 0.022 0.000 1.077 329 D CA 0.225 54.243 54.000 0.031 0.000 0.842 329 D CB 0.580 41.400 40.800 0.034 0.000 0.947 329 D HN 0.200 nan 8.370 nan 0.000 0.509 330 I N 1.540 122.120 120.570 0.018 0.000 2.325 330 I HA 0.108 4.279 4.170 0.003 0.000 0.291 330 I C 0.411 176.525 176.117 -0.006 0.000 1.019 330 I CA -0.580 60.725 61.300 0.008 0.000 1.302 330 I CB 1.065 39.070 38.000 0.009 0.000 1.401 330 I HN -0.299 nan 8.210 nan 0.000 0.485 331 Q N 9.548 129.342 119.800 -0.010 0.000 2.279 331 Q HA 0.342 4.683 4.340 0.003 0.000 0.256 331 Q C -2.381 173.596 176.000 -0.039 0.000 0.937 331 Q CA -1.652 54.137 55.803 -0.023 0.000 0.933 331 Q CB 1.055 29.782 28.738 -0.019 0.000 1.189 331 Q HN 0.264 nan 8.270 nan 0.000 0.417 332 P HA 0.034 nan 4.420 nan 0.000 0.267 332 P C -0.399 176.858 177.300 -0.071 0.000 1.205 332 P CA 0.089 63.136 63.100 -0.088 0.000 0.765 332 P CB 1.048 32.661 31.700 -0.146 0.000 0.828 333 T N -1.912 112.608 114.554 -0.057 0.000 3.041 333 T HA 0.188 4.540 4.350 0.003 0.000 0.276 333 T C 0.328 175.006 174.700 -0.037 0.000 0.948 333 T CA -0.018 62.057 62.100 -0.042 0.000 0.885 333 T CB 0.150 69.003 68.868 -0.025 0.000 1.175 333 T HN 0.236 nan 8.240 nan 0.000 0.529 334 E N 1.048 121.224 120.200 -0.040 0.000 2.923 334 E HA 0.379 4.730 4.350 0.003 0.000 0.266 334 E C 0.522 177.103 176.600 -0.032 0.000 1.157 334 E CA -0.390 55.996 56.400 -0.023 0.000 0.795 334 E CB 1.375 31.078 29.700 0.004 0.000 1.454 334 E HN 0.237 nan 8.360 nan 0.000 0.386 335 I N 1.976 122.503 120.570 -0.071 0.000 4.557 335 I HA -0.451 3.721 4.170 0.003 0.000 0.077 335 I C 0.885 176.919 176.117 -0.139 0.000 0.630 335 I CA 2.172 63.391 61.300 -0.136 0.000 0.724 335 I CB -0.293 37.606 38.000 -0.168 0.000 0.656 335 I HN 0.607 nan 8.210 nan 0.000 0.183 336 H N 1.164 120.308 119.070 0.123 0.000 2.568 336 H HA 0.241 4.799 4.556 0.003 0.000 0.302 336 H C 0.642 176.002 175.328 0.053 0.000 1.065 336 H CA 0.207 56.340 56.048 0.142 0.000 1.140 336 H CB -0.494 29.329 29.762 0.102 0.000 1.474 336 H HN 0.598 nan 8.280 nan 0.000 0.545 337 Q N 1.907 121.749 119.800 0.070 0.000 2.333 337 Q HA 0.019 4.361 4.340 0.003 0.000 0.299 337 Q C -0.237 175.772 176.000 0.016 0.000 1.067 337 Q CA 0.399 56.218 55.803 0.027 0.000 0.943 337 Q CB 0.643 29.368 28.738 -0.022 0.000 1.233 337 Q HN 0.412 nan 8.270 nan 0.000 0.401 338 R N 1.568 122.075 120.500 0.012 0.000 2.873 338 R HA 0.729 5.071 4.340 0.003 0.000 0.264 338 R C -1.061 175.231 176.300 -0.013 0.000 1.026 338 R CA -0.863 55.232 56.100 -0.009 0.000 1.002 338 R CB 1.855 32.145 30.300 -0.016 0.000 1.174 338 R HN 0.524 nan 8.270 nan 0.000 0.488 339 V N -1.947 117.950 119.914 -0.028 0.000 3.048 339 V HA 0.475 4.597 4.120 0.003 0.000 0.303 339 V C -2.872 173.202 176.094 -0.034 0.000 1.214 339 V CA -2.733 59.559 62.300 -0.013 0.000 0.984 339 V CB 1.952 33.771 31.823 -0.007 0.000 1.054 339 V HN 0.552 nan 8.190 nan 0.000 0.430 340 P HA 0.508 nan 4.420 nan 0.000 0.269 340 P C -1.052 176.157 177.300 -0.151 0.000 1.215 340 P CA -0.070 62.984 63.100 -0.076 0.000 0.780 340 P CB 0.643 32.344 31.700 0.001 0.000 0.898 341 L N 2.935 123.949 121.223 -0.349 0.000 2.455 341 L HA 0.522 4.864 4.340 0.003 0.000 0.264 341 L C -1.891 174.610 176.870 -0.614 0.000 0.968 341 L CA -0.533 54.142 54.840 -0.276 0.000 0.827 341 L CB 1.365 43.374 42.059 -0.083 0.000 1.317 341 L HN 0.266 nan 8.230 nan 0.000 0.407 342 Y N 5.952 126.236 120.300 -0.026 0.000 2.327 342 Y HA 0.682 5.234 4.550 0.004 0.000 0.325 342 Y C -0.456 175.470 175.900 0.043 0.000 0.999 342 Y CA -0.455 57.617 58.100 -0.046 0.000 1.195 342 Y CB 1.886 40.299 38.460 -0.079 0.000 1.132 342 Y HN 0.570 nan 8.280 nan 0.000 0.455 343 I N 2.123 122.819 120.570 0.210 0.000 2.865 343 I HA 0.939 5.111 4.170 0.003 0.000 0.302 343 I C 0.044 176.301 176.117 0.233 0.000 1.140 343 I CA -0.128 61.313 61.300 0.236 0.000 1.021 343 I CB 2.136 40.303 38.000 0.279 0.000 1.233 343 I HN 0.711 nan 8.210 nan 0.000 0.427 344 G N 2.957 111.866 108.800 0.181 0.000 2.247 344 G HA2 -0.042 3.920 3.960 0.003 0.000 0.229 344 G HA3 -0.042 3.920 3.960 0.003 0.000 0.229 344 G C -1.129 173.818 174.900 0.078 0.000 1.345 344 G CA -0.429 44.737 45.100 0.111 0.000 1.100 344 G HN 0.643 nan 8.290 nan 0.000 0.473 345 S N 1.027 116.771 115.700 0.074 0.000 2.525 345 S HA 0.379 4.851 4.470 0.003 0.000 0.285 345 S C 1.784 176.424 174.600 0.066 0.000 1.283 345 S CA 0.685 58.917 58.200 0.054 0.000 1.072 345 S CB 1.081 64.317 63.200 0.060 0.000 0.867 345 S HN 0.763 nan 8.310 nan 0.000 0.492 346 T N 4.167 118.748 114.554 0.045 0.000 2.624 346 T HA -0.248 4.104 4.350 0.003 0.000 0.266 346 T C 1.560 176.293 174.700 0.055 0.000 1.050 346 T CA 1.983 64.110 62.100 0.046 0.000 1.163 346 T CB -0.343 68.543 68.868 0.029 0.000 0.861 346 T HN 0.708 nan 8.240 nan 0.000 0.443 347 E N 0.251 120.486 120.200 0.059 0.000 2.208 347 E HA -0.088 4.264 4.350 0.003 0.000 0.193 347 E C 2.488 179.151 176.600 0.106 0.000 0.988 347 E CA 0.630 57.074 56.400 0.072 0.000 0.828 347 E CB -0.003 29.738 29.700 0.069 0.000 0.763 347 E HN 0.471 nan 8.360 nan 0.000 0.478 348 E N 0.565 120.843 120.200 0.130 0.000 2.072 348 E HA -0.119 4.232 4.350 0.003 0.000 0.191 348 E C 2.348 179.031 176.600 0.138 0.000 0.985 348 E CA 0.699 57.215 56.400 0.192 0.000 0.801 348 E CB -0.204 29.649 29.700 0.254 0.000 0.750 348 E HN 0.139 nan 8.360 nan 0.000 0.452 349 V N 1.720 121.696 119.914 0.104 0.000 2.343 349 V HA -0.239 3.883 4.120 0.003 0.000 0.247 349 V C 2.239 178.328 176.094 -0.009 0.000 1.051 349 V CA 1.800 64.132 62.300 0.053 0.000 1.036 349 V CB -0.480 31.390 31.823 0.077 0.000 0.654 349 V HN 0.232 nan 8.190 nan 0.000 0.451 350 E N -0.007 120.208 120.200 0.024 0.000 2.077 350 E HA -0.287 4.064 4.350 0.003 0.000 0.193 350 E C 2.285 178.897 176.600 0.019 0.000 0.989 350 E CA 1.568 57.977 56.400 0.013 0.000 0.800 350 E CB -0.161 29.558 29.700 0.031 0.000 0.746 350 E HN 0.559 nan 8.360 nan 0.000 0.452 351 K N 0.831 121.271 120.400 0.068 0.000 2.032 351 K HA -0.159 4.163 4.320 0.003 0.000 0.209 351 K C 2.144 178.792 176.600 0.079 0.000 1.048 351 K CA 1.247 57.620 56.287 0.143 0.000 0.927 351 K CB -0.239 32.390 32.500 0.216 0.000 0.712 351 K HN 0.026 nan 8.250 nan 0.000 0.441 352 V N 1.786 121.599 119.914 -0.167 0.000 2.407 352 V HA -0.217 3.905 4.120 0.003 0.000 0.248 352 V C 1.460 177.300 176.094 -0.423 0.000 1.055 352 V CA 2.093 64.037 62.300 -0.594 0.000 1.049 352 V CB -0.308 30.921 31.823 -0.991 0.000 0.662 352 V HN 0.429 nan 8.190 nan 0.000 0.455 353 E N 0.002 120.030 120.200 -0.287 0.000 2.347 353 E HA -0.117 4.235 4.350 0.003 0.000 0.196 353 E C 2.306 178.839 176.600 -0.111 0.000 1.008 353 E CA 1.093 57.346 56.400 -0.245 0.000 0.852 353 E CB -0.241 29.367 29.700 -0.153 0.000 0.783 353 E HN 0.718 nan 8.360 nan 0.000 0.505 354 K N 0.732 121.105 120.400 -0.045 0.000 2.103 354 K HA -0.110 4.212 4.320 0.003 0.000 0.204 354 K C 1.588 178.153 176.600 -0.058 0.000 1.052 354 K CA 1.102 57.368 56.287 -0.035 0.000 0.945 354 K CB -0.964 31.516 32.500 -0.032 0.000 0.722 354 K HN 0.146 nan 8.250 nan 0.000 0.443 355 Y N 0.296 120.514 120.300 -0.138 0.000 2.516 355 Y HA 0.210 4.762 4.550 0.003 0.000 0.291 355 Y C 1.866 177.685 175.900 -0.136 0.000 1.131 355 Y CA 0.718 58.750 58.100 -0.115 0.000 1.281 355 Y CB 0.180 38.577 38.460 -0.105 0.000 1.013 355 Y HN 0.055 nan 8.280 nan 0.000 0.554 356 L N -1.510 119.680 121.223 -0.055 0.000 2.590 356 L HA 0.325 4.667 4.340 0.003 0.000 0.227 356 L C 1.473 178.403 176.870 0.099 0.000 1.099 356 L CA -0.223 54.576 54.840 -0.067 0.000 0.872 356 L CB -0.358 41.520 42.059 -0.303 0.000 1.088 356 L HN 0.009 nan 8.230 nan 0.000 0.479 357 A N 0.000 122.859 122.820 0.065 0.000 2.254 357 A HA 0.000 4.322 4.320 0.003 0.000 0.244 357 A CA 0.000 52.105 52.037 0.114 0.000 0.836 357 A CB 0.000 19.033 19.000 0.054 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486