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 2fo5_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLPPSVDWRQ KGAVTGVKDQ GKCGSCWAFS TVVSVEGINA IRTGSLVSLS DATA SEQUENCE EQELIDCDTA DNDGCQGGLM DNAFEYIKNN GGLITEAAYP YRAARGTCNV DATA SEQUENCE ARAAQNSPVV VHIDGHQDVP ANSEEDLARA VANQPVSVAV EASGKAFMFY DATA SEQUENCE SEGVFTGECG TELDHGVAVV GYGVAEDGKA YWTVKNSWGP SWGEQGYIRV DATA SEQUENCE EKDSGASGGL CGIAMEASYP VKTY 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.031 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.807 40.800 0.012 0.000 0.688 4 L N 3.215 124.460 121.223 0.038 0.000 2.380 4 L HA 0.456 4.797 4.340 0.001 0.000 0.273 4 L C -1.514 175.401 176.870 0.075 0.000 1.138 4 L CA -0.950 53.932 54.840 0.072 0.000 0.832 4 L CB 0.236 42.340 42.059 0.075 0.000 1.124 4 L HN 0.304 nan 8.230 nan 0.000 0.454 5 P HA 0.153 nan 4.420 nan 0.000 0.272 5 P C -2.252 175.101 177.300 0.089 0.000 1.223 5 P CA -1.110 62.011 63.100 0.035 0.000 0.784 5 P CB 0.119 31.795 31.700 -0.039 0.000 0.923 6 P HA -0.060 nan 4.420 nan 0.000 0.223 6 P C 0.224 177.553 177.300 0.047 0.000 1.151 6 P CA 0.902 64.028 63.100 0.044 0.000 0.787 6 P CB 0.325 32.018 31.700 -0.012 0.000 0.788 7 S N -1.614 114.022 115.700 -0.106 0.000 2.550 7 S HA 0.615 5.086 4.470 0.001 0.000 0.270 7 S C -1.175 173.087 174.600 -0.562 0.000 1.145 7 S CA -0.726 57.285 58.200 -0.315 0.000 0.852 7 S CB 2.264 65.344 63.200 -0.201 0.000 1.119 7 S HN -0.171 nan 8.310 nan 0.000 0.465 8 V N 1.492 120.936 119.914 -0.783 0.000 2.777 8 V HA 0.671 4.791 4.120 0.001 0.000 0.306 8 V C -1.733 174.049 176.094 -0.520 0.000 1.112 8 V CA -0.473 61.382 62.300 -0.742 0.000 0.917 8 V CB 2.098 33.367 31.823 -0.925 0.000 1.018 8 V HN 1.056 nan 8.190 nan 0.000 0.426 9 D N 2.461 122.561 120.400 -0.499 0.000 2.328 9 D HA 0.251 4.891 4.640 0.001 0.000 0.243 9 D C 0.143 176.278 176.300 -0.276 0.000 1.324 9 D CA -0.412 53.422 54.000 -0.277 0.000 0.966 9 D CB 0.865 41.563 40.800 -0.170 0.000 1.324 9 D HN 0.512 nan 8.370 nan 0.000 0.549 10 W N 2.171 123.464 121.300 -0.012 0.000 2.468 10 W HA -0.027 4.633 4.660 0.001 0.000 0.262 10 W C 2.149 178.678 176.519 0.017 0.000 1.241 10 W CA 0.115 57.464 57.345 0.008 0.000 1.232 10 W CB 0.210 29.689 29.460 0.032 0.000 1.124 10 W HN 0.259 nan 8.180 nan 0.000 0.597 11 R N -0.203 120.398 120.500 0.168 0.000 2.075 11 R HA -0.143 4.198 4.340 0.001 0.000 0.232 11 R C 2.115 178.452 176.300 0.062 0.000 1.126 11 R CA 1.028 57.194 56.100 0.110 0.000 0.963 11 R CB -0.521 29.789 30.300 0.016 0.000 0.858 11 R HN 0.140 nan 8.270 nan 0.000 0.435 12 Q N 0.741 120.543 119.800 0.003 0.000 2.364 12 Q HA -0.068 4.273 4.340 0.001 0.000 0.207 12 Q C 1.040 177.043 176.000 0.005 0.000 0.970 12 Q CA 1.191 56.983 55.803 -0.018 0.000 0.888 12 Q CB 0.169 28.867 28.738 -0.066 0.000 0.951 12 Q HN 0.306 nan 8.270 nan 0.000 0.469 13 K N -0.442 119.983 120.400 0.042 0.000 2.410 13 K HA 0.167 4.488 4.320 0.001 0.000 0.200 13 K C 0.500 177.193 176.600 0.155 0.000 1.023 13 K CA 0.353 56.697 56.287 0.094 0.000 1.149 13 K CB 0.438 33.008 32.500 0.115 0.000 0.859 13 K HN 0.244 nan 8.250 nan 0.000 0.514 14 G N 1.257 110.135 108.800 0.130 0.000 2.221 14 G HA2 -0.318 3.643 3.960 0.001 0.000 0.265 14 G HA3 -0.318 3.643 3.960 0.001 0.000 0.265 14 G C 0.459 175.441 174.900 0.136 0.000 1.041 14 G CA 0.365 45.535 45.100 0.117 0.000 0.807 14 G HN 0.411 nan 8.290 nan 0.000 0.502 15 A N -1.087 121.848 122.820 0.191 0.000 2.503 15 A HA 0.693 5.014 4.320 0.001 0.000 0.263 15 A C 0.487 178.144 177.584 0.122 0.000 1.258 15 A CA 0.726 52.849 52.037 0.143 0.000 0.936 15 A CB 0.849 19.939 19.000 0.150 0.000 1.070 15 A HN 1.063 nan 8.150 nan 0.000 0.522 16 V N 1.353 121.356 119.914 0.148 0.000 2.525 16 V HA 0.393 4.513 4.120 0.001 0.000 0.299 16 V C 0.566 176.738 176.094 0.131 0.000 1.034 16 V CA -0.245 62.146 62.300 0.151 0.000 0.863 16 V CB 1.411 33.368 31.823 0.222 0.000 0.999 16 V HN 0.514 nan 8.190 nan 0.000 0.423 17 T N 2.089 116.705 114.554 0.105 0.000 2.729 17 T HA 0.550 4.900 4.350 0.001 0.000 0.298 17 T C 0.786 175.553 174.700 0.112 0.000 1.013 17 T CA 0.156 62.310 62.100 0.090 0.000 0.957 17 T CB 0.936 69.841 68.868 0.060 0.000 1.130 17 T HN 0.979 nan 8.240 nan 0.000 0.526 18 G N -0.584 108.272 108.800 0.094 0.000 2.606 18 G HA2 0.453 4.413 3.960 0.001 0.000 0.252 18 G HA3 0.453 4.413 3.960 0.001 0.000 0.252 18 G C -0.300 174.652 174.900 0.086 0.000 1.206 18 G CA -0.813 44.350 45.100 0.105 0.000 0.861 18 G HN 0.779 nan 8.290 nan 0.000 0.561 19 V N 2.112 122.076 119.914 0.084 0.000 2.637 19 V HA 0.184 4.305 4.120 0.001 0.000 0.296 19 V C 0.257 176.361 176.094 0.016 0.000 1.046 19 V CA -0.075 62.233 62.300 0.014 0.000 1.066 19 V CB 0.913 32.741 31.823 0.009 0.000 0.968 19 V HN 0.619 nan 8.190 nan 0.000 0.483 20 K N 2.696 123.083 120.400 -0.022 0.000 2.280 20 K HA 0.537 4.858 4.320 0.001 0.000 0.234 20 K C -0.823 175.684 176.600 -0.155 0.000 1.028 20 K CA -0.825 55.441 56.287 -0.034 0.000 0.882 20 K CB 1.512 34.061 32.500 0.081 0.000 1.194 20 K HN 0.627 nan 8.250 nan 0.000 0.458 21 D N 1.460 121.758 120.400 -0.170 0.000 2.505 21 D HA 0.059 4.699 4.640 0.001 0.000 0.250 21 D C 0.598 176.723 176.300 -0.291 0.000 1.164 21 D CA -0.282 53.614 54.000 -0.174 0.000 0.870 21 D CB 1.146 41.927 40.800 -0.032 0.000 1.160 21 D HN 0.507 nan 8.370 nan 0.000 0.549 22 Q N 2.907 122.379 119.800 -0.548 0.000 2.369 22 Q HA 0.147 4.487 4.340 0.001 0.000 0.206 22 Q C 1.113 177.149 176.000 0.061 0.000 0.963 22 Q CA 0.649 56.138 55.803 -0.524 0.000 0.894 22 Q CB -0.002 28.346 28.738 -0.649 0.000 0.965 22 Q HN 0.549 nan 8.270 nan 0.000 0.475 23 G N 1.785 110.583 108.800 -0.003 0.000 2.562 23 G HA2 -0.377 3.584 3.960 0.001 0.000 0.250 23 G HA3 -0.377 3.584 3.960 0.001 0.000 0.250 23 G C 0.066 174.954 174.900 -0.020 0.000 1.269 23 G CA 0.217 45.323 45.100 0.010 0.000 0.919 23 G HN 0.291 nan 8.290 nan 0.000 0.574 24 K N -0.729 119.659 120.400 -0.019 0.000 2.365 24 K HA 0.151 4.471 4.320 0.001 0.000 0.199 24 K C 1.617 178.225 176.600 0.012 0.000 1.045 24 K CA 0.697 56.966 56.287 -0.031 0.000 0.962 24 K CB -0.181 32.297 32.500 -0.038 0.000 0.759 24 K HN 0.619 nan 8.250 nan 0.000 0.469 25 C N 1.694 121.029 119.300 0.059 0.000 2.648 25 C HA 0.241 4.702 4.460 0.001 0.000 0.415 25 C C 1.432 176.504 174.990 0.136 0.000 1.366 25 C CA -0.899 58.182 59.018 0.106 0.000 1.756 25 C CB -0.492 27.343 27.740 0.157 0.000 2.549 25 C HN 0.573 nan 8.230 nan 0.000 0.597 26 G N 4.793 113.681 108.800 0.146 0.000 3.284 26 G HA2 0.224 4.184 3.960 0.001 0.000 0.251 26 G HA3 0.224 4.184 3.960 0.001 0.000 0.251 26 G C 0.834 175.899 174.900 0.275 0.000 0.913 26 G CA 0.384 45.596 45.100 0.187 0.000 1.947 26 G HN 1.127 nan 8.290 nan 0.000 0.635 27 S N -1.097 114.713 115.700 0.183 0.000 2.573 27 S HA -0.020 4.450 4.470 0.001 0.000 0.244 27 S C 2.090 176.601 174.600 -0.148 0.000 0.984 27 S CA 0.095 58.263 58.200 -0.053 0.000 1.001 27 S CB -0.877 62.359 63.200 0.061 0.000 0.788 27 S HN 0.694 nan 8.310 nan 0.000 0.456 28 C N 0.831 120.156 119.300 0.041 0.000 2.413 28 C HA -0.068 4.393 4.460 0.001 0.000 0.277 28 C C 2.685 177.622 174.990 -0.089 0.000 1.265 28 C CA 0.503 59.506 59.018 -0.024 0.000 1.752 28 C CB -2.036 25.687 27.740 -0.027 0.000 1.998 28 C HN 0.896 nan 8.230 nan 0.000 0.489 29 W N 2.519 123.789 121.300 -0.049 0.000 2.342 29 W HA 0.014 4.675 4.660 0.001 0.000 0.297 29 W C 2.200 178.633 176.519 -0.143 0.000 1.213 29 W CA 1.377 58.650 57.345 -0.120 0.000 1.251 29 W CB -1.511 27.878 29.460 -0.118 0.000 1.136 29 W HN 0.472 nan 8.180 nan 0.000 0.526 30 A N 0.704 122.887 122.820 -1.061 0.000 1.929 30 A HA -0.037 4.284 4.320 0.001 0.000 0.216 30 A C 1.869 179.083 177.584 -0.618 0.000 1.176 30 A CA 1.255 52.675 52.037 -1.028 0.000 0.628 30 A CB -1.315 16.828 19.000 -1.428 0.000 0.816 30 A HN 0.187 nan 8.150 nan 0.000 0.444 31 F N 0.095 119.753 119.950 -0.487 0.000 2.186 31 F HA -0.110 4.418 4.527 0.001 0.000 0.299 31 F C 2.957 178.598 175.800 -0.264 0.000 1.090 31 F CA 1.474 59.262 58.000 -0.354 0.000 1.307 31 F CB -0.430 38.363 39.000 -0.345 0.000 1.019 31 F HN 0.272 nan 8.300 nan 0.000 0.489 32 S N -0.590 115.054 115.700 -0.093 0.000 2.356 32 S HA -0.196 4.274 4.470 0.001 0.000 0.223 32 S C 2.175 176.719 174.600 -0.094 0.000 1.032 32 S CA 2.142 60.282 58.200 -0.099 0.000 1.005 32 S CB -0.623 62.505 63.200 -0.121 0.000 0.867 32 S HN 0.372 nan 8.310 nan 0.000 0.449 33 T N 1.780 116.219 114.554 -0.192 0.000 2.684 33 T HA -0.082 4.269 4.350 0.001 0.000 0.267 33 T C 1.839 176.489 174.700 -0.084 0.000 1.036 33 T CA 1.640 63.579 62.100 -0.268 0.000 1.148 33 T CB -0.615 68.004 68.868 -0.416 0.000 0.863 33 T HN 0.280 nan 8.240 nan 0.000 0.436 34 V N 1.229 121.051 119.914 -0.152 0.000 2.343 34 V HA -0.155 3.965 4.120 0.001 0.000 0.247 34 V C 2.656 178.726 176.094 -0.040 0.000 1.051 34 V CA 1.260 63.490 62.300 -0.116 0.000 1.036 34 V CB -0.712 30.967 31.823 -0.240 0.000 0.654 34 V HN 0.322 nan 8.190 nan 0.000 0.451 35 V N -0.128 119.770 119.914 -0.027 0.000 2.287 35 V HA -0.275 3.845 4.120 0.001 0.000 0.248 35 V C 2.551 178.666 176.094 0.034 0.000 1.053 35 V CA 2.489 64.797 62.300 0.013 0.000 1.027 35 V CB -0.798 31.038 31.823 0.022 0.000 0.646 35 V HN 0.570 nan 8.190 nan 0.000 0.447 36 S N -0.284 115.464 115.700 0.080 0.000 2.368 36 S HA -0.149 4.322 4.470 0.001 0.000 0.225 36 S C 1.972 176.619 174.600 0.077 0.000 1.030 36 S CA 1.505 59.770 58.200 0.109 0.000 0.999 36 S CB -0.182 63.184 63.200 0.276 0.000 0.844 36 S HN 0.396 nan 8.310 nan 0.000 0.459 37 V N 1.896 121.884 119.914 0.124 0.000 2.379 37 V HA -0.131 3.990 4.120 0.001 0.000 0.245 37 V C 2.258 178.358 176.094 0.011 0.000 1.044 37 V CA 1.489 63.836 62.300 0.078 0.000 1.036 37 V CB -0.666 31.221 31.823 0.107 0.000 0.664 37 V HN 0.478 nan 8.190 nan 0.000 0.453 38 E N 0.521 120.724 120.200 0.004 0.000 2.110 38 E HA -0.154 4.197 4.350 0.001 0.000 0.193 38 E C 2.313 178.899 176.600 -0.024 0.000 0.988 38 E CA 1.251 57.648 56.400 -0.006 0.000 0.804 38 E CB -0.450 29.250 29.700 0.000 0.000 0.745 38 E HN 0.653 nan 8.360 nan 0.000 0.458 39 G N 1.471 110.242 108.800 -0.047 0.000 2.433 39 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 39 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 39 G C 1.573 176.357 174.900 -0.192 0.000 1.186 39 G CA 0.496 45.519 45.100 -0.129 0.000 0.779 39 G HN 0.164 nan 8.290 nan 0.000 0.543 40 I N 1.408 121.879 120.570 -0.164 0.000 2.493 40 I HA -0.089 4.081 4.170 0.001 0.000 0.254 40 I C 2.185 178.242 176.117 -0.100 0.000 1.160 40 I CA 0.974 62.175 61.300 -0.165 0.000 1.445 40 I CB -0.342 37.581 38.000 -0.129 0.000 1.086 40 I HN 0.257 nan 8.210 nan 0.000 0.433 41 N N 0.617 119.282 118.700 -0.059 0.000 2.216 41 N HA -0.139 4.601 4.740 0.001 0.000 0.183 41 N C 1.875 177.391 175.510 0.011 0.000 1.017 41 N CA 1.281 54.323 53.050 -0.013 0.000 0.861 41 N CB 0.093 38.580 38.487 0.001 0.000 0.986 41 N HN 0.424 nan 8.380 nan 0.000 0.428 42 A N 1.330 124.144 122.820 -0.011 0.000 1.897 42 A HA 0.003 4.323 4.320 0.001 0.000 0.215 42 A C 2.268 179.859 177.584 0.013 0.000 1.181 42 A CA 0.627 52.671 52.037 0.012 0.000 0.620 42 A CB -0.490 18.519 19.000 0.016 0.000 0.821 42 A HN 0.320 nan 8.150 nan 0.000 0.443 43 I N -0.967 119.573 120.570 -0.048 0.000 2.315 43 I HA -0.207 3.963 4.170 0.001 0.000 0.248 43 I C 2.605 178.731 176.117 0.015 0.000 1.117 43 I CA 0.950 62.223 61.300 -0.045 0.000 1.404 43 I CB -0.208 37.665 38.000 -0.211 0.000 1.071 43 I HN 0.210 nan 8.210 nan 0.000 0.419 44 R N 0.098 120.612 120.500 0.023 0.000 2.161 44 R HA -0.013 4.327 4.340 0.001 0.000 0.213 44 R C 2.129 178.528 176.300 0.165 0.000 1.055 44 R CA 1.759 57.918 56.100 0.097 0.000 0.996 44 R CB -0.535 29.815 30.300 0.084 0.000 0.901 44 R HN 0.464 nan 8.270 nan 0.000 0.456 45 T N -4.699 109.935 114.554 0.134 0.000 2.971 45 T HA 0.213 4.563 4.350 0.001 0.000 0.252 45 T C 1.331 176.071 174.700 0.066 0.000 1.022 45 T CA 0.740 62.909 62.100 0.115 0.000 0.980 45 T CB 0.841 69.789 68.868 0.133 0.000 1.044 45 T HN 0.302 nan 8.240 nan 0.000 0.501 46 G N 0.922 109.760 108.800 0.063 0.000 2.179 46 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 46 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 46 G C 0.138 175.067 174.900 0.049 0.000 0.977 46 G CA 0.295 45.428 45.100 0.055 0.000 0.641 46 G HN 1.043 nan 8.290 nan 0.000 0.533 47 S N -0.183 115.546 115.700 0.049 0.000 2.474 47 S HA 0.654 5.124 4.470 0.001 0.000 0.321 47 S C -0.213 174.411 174.600 0.041 0.000 1.080 47 S CA -0.665 57.561 58.200 0.043 0.000 1.106 47 S CB 1.052 64.275 63.200 0.039 0.000 0.984 47 S HN 1.082 nan 8.310 nan 0.000 0.464 48 L N 7.496 128.743 121.223 0.041 0.000 2.283 48 L HA 0.579 4.920 4.340 0.001 0.000 0.287 48 L C -1.075 175.815 176.870 0.033 0.000 1.073 48 L CA 0.152 55.016 54.840 0.039 0.000 0.822 48 L CB 0.668 42.756 42.059 0.049 0.000 1.186 48 L HN 0.473 nan 8.230 nan 0.000 0.436 49 V N 3.814 123.744 119.914 0.026 0.000 2.495 49 V HA 0.475 4.595 4.120 0.001 0.000 0.298 49 V C 0.261 176.363 176.094 0.012 0.000 1.031 49 V CA -0.713 61.599 62.300 0.020 0.000 0.871 49 V CB 1.724 33.556 31.823 0.016 0.000 0.988 49 V HN 0.777 nan 8.190 nan 0.000 0.432 50 S N 5.453 121.161 115.700 0.012 0.000 2.505 50 S HA 0.589 5.059 4.470 0.001 0.000 0.276 50 S C -0.154 174.439 174.600 -0.012 0.000 1.274 50 S CA -0.337 57.864 58.200 0.002 0.000 1.053 50 S CB 0.238 63.445 63.200 0.011 0.000 0.919 50 S HN 0.470 nan 8.310 nan 0.000 0.490 51 L N 1.745 122.947 121.223 -0.036 0.000 2.365 51 L HA 0.529 4.869 4.340 0.001 0.000 0.267 51 L C 0.702 177.524 176.870 -0.080 0.000 1.033 51 L CA -0.767 54.045 54.840 -0.047 0.000 0.802 51 L CB 1.150 43.179 42.059 -0.051 0.000 1.267 51 L HN 0.505 nan 8.230 nan 0.000 0.457 52 S N -0.222 115.445 115.700 -0.056 0.000 2.411 52 S HA 0.125 4.595 4.470 0.001 0.000 0.304 52 S C 0.607 175.123 174.600 -0.140 0.000 1.098 52 S CA -0.527 57.647 58.200 -0.044 0.000 1.068 52 S CB 0.322 63.577 63.200 0.091 0.000 1.032 52 S HN 0.591 nan 8.310 nan 0.000 0.511 53 E N 2.999 123.006 120.200 -0.322 0.000 2.204 53 E HA -0.105 4.245 4.350 0.001 0.000 0.194 53 E C 1.855 178.294 176.600 -0.267 0.000 0.989 53 E CA 0.747 56.823 56.400 -0.539 0.000 0.824 53 E CB -0.066 28.893 29.700 -1.236 0.000 0.756 53 E HN 0.681 nan 8.360 nan 0.000 0.477 54 Q N 0.887 120.673 119.800 -0.024 0.000 2.124 54 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 54 Q C 1.917 178.050 176.000 0.223 0.000 0.977 54 Q CA 1.667 57.541 55.803 0.119 0.000 0.850 54 Q CB -0.061 28.712 28.738 0.057 0.000 0.901 54 Q HN 0.406 nan 8.270 nan 0.000 0.429 55 E N -0.568 119.783 120.200 0.253 0.000 2.077 55 E HA -0.192 4.159 4.350 0.001 0.000 0.193 55 E C 1.816 178.370 176.600 -0.077 0.000 0.989 55 E CA 1.173 57.618 56.400 0.075 0.000 0.800 55 E CB -0.135 29.533 29.700 -0.054 0.000 0.746 55 E HN 0.440 nan 8.360 nan 0.000 0.452 56 L N 0.552 121.689 121.223 -0.143 0.000 2.046 56 L HA -0.193 4.147 4.340 0.001 0.000 0.208 56 L C 2.568 179.414 176.870 -0.039 0.000 1.077 56 L CA 0.936 55.644 54.840 -0.220 0.000 0.747 56 L CB -0.390 41.513 42.059 -0.260 0.000 0.896 56 L HN 0.242 nan 8.230 nan 0.000 0.432 57 I N -0.073 120.468 120.570 -0.050 0.000 2.179 57 I HA -0.296 3.875 4.170 0.001 0.000 0.242 57 I C 2.015 178.202 176.117 0.116 0.000 1.088 57 I CA 1.353 62.719 61.300 0.109 0.000 1.357 57 I CB -0.370 37.660 38.000 0.051 0.000 1.051 57 I HN 0.285 nan 8.210 nan 0.000 0.409 58 D N 0.068 120.519 120.400 0.085 0.000 2.183 58 D HA -0.059 4.582 4.640 0.001 0.000 0.205 58 D C 2.131 178.446 176.300 0.024 0.000 0.962 58 D CA 1.136 55.187 54.000 0.086 0.000 0.849 58 D CB -0.129 40.778 40.800 0.179 0.000 0.978 58 D HN 0.396 nan 8.370 nan 0.000 0.488 59 C N 0.151 119.413 119.300 -0.063 0.000 2.558 59 C HA 0.102 4.563 4.460 0.001 0.000 0.288 59 C C 1.089 175.911 174.990 -0.280 0.000 1.338 59 C CA -0.704 58.241 59.018 -0.122 0.000 1.760 59 C CB -0.204 27.493 27.740 -0.072 0.000 2.159 59 C HN 0.127 nan 8.230 nan 0.000 0.518 60 D N 2.057 122.154 120.400 -0.505 0.000 2.558 60 D HA 0.112 4.753 4.640 0.001 0.000 0.221 60 D C 1.120 177.332 176.300 -0.147 0.000 1.143 60 D CA 0.340 54.067 54.000 -0.454 0.000 1.010 60 D CB 0.231 40.730 40.800 -0.501 0.000 1.068 60 D HN 0.533 nan 8.370 nan 0.000 0.511 61 T N -1.021 113.487 114.554 -0.078 0.000 3.084 61 T HA 0.369 4.719 4.350 0.001 0.000 0.270 61 T C 1.693 176.362 174.700 -0.051 0.000 1.008 61 T CA 0.225 62.291 62.100 -0.057 0.000 0.900 61 T CB 0.535 69.390 68.868 -0.022 0.000 1.084 61 T HN 0.114 nan 8.240 nan 0.000 0.538 62 A N 2.470 125.272 122.820 -0.031 0.000 1.877 62 A HA -0.048 4.273 4.320 0.001 0.000 0.216 62 A C 2.088 179.638 177.584 -0.055 0.000 1.186 62 A CA 1.769 53.793 52.037 -0.021 0.000 0.620 62 A CB -0.335 18.672 19.000 0.010 0.000 0.822 62 A HN 0.537 nan 8.150 nan 0.000 0.443 63 D N -2.193 118.150 120.400 -0.096 0.000 2.403 63 D HA 0.062 4.703 4.640 0.001 0.000 0.280 63 D C -0.266 175.902 176.300 -0.220 0.000 1.091 63 D CA -0.213 53.709 54.000 -0.129 0.000 0.884 63 D CB -0.140 40.593 40.800 -0.112 0.000 1.427 63 D HN 0.230 nan 8.370 nan 0.000 0.504 64 N N 1.535 120.045 118.700 -0.316 0.000 2.503 64 N HA 0.081 4.822 4.740 0.001 0.000 0.267 64 N C -0.405 174.882 175.510 -0.371 0.000 1.214 64 N CA 0.352 53.065 53.050 -0.562 0.000 0.959 64 N CB 1.188 39.071 38.487 -1.006 0.000 1.142 64 N HN -0.062 nan 8.380 nan 0.000 0.455 65 D N 0.132 120.312 120.400 -0.367 0.000 2.943 65 D HA 0.316 4.957 4.640 0.001 0.000 0.347 65 D C 1.013 177.323 176.300 0.018 0.000 1.305 65 D CA -0.233 53.685 54.000 -0.136 0.000 0.870 65 D CB -0.334 40.398 40.800 -0.114 0.000 1.081 65 D HN 0.699 nan 8.370 nan 0.000 0.492 66 G N 0.480 109.376 108.800 0.161 0.000 2.684 66 G HA2 -0.435 3.526 3.960 0.001 0.000 0.332 66 G HA3 -0.435 3.526 3.960 0.001 0.000 0.332 66 G C 1.520 176.657 174.900 0.396 0.000 1.306 66 G CA 0.561 45.863 45.100 0.336 0.000 1.002 66 G HN 0.502 nan 8.290 nan 0.000 0.545 67 C N 1.098 120.536 119.300 0.230 0.000 2.491 67 C HA 0.139 4.599 4.460 0.001 0.000 0.277 67 C C 2.475 177.568 174.990 0.172 0.000 1.455 67 C CA 1.270 60.407 59.018 0.199 0.000 1.758 67 C CB -0.892 26.914 27.740 0.110 0.000 1.745 67 C HN 0.558 nan 8.230 nan 0.000 0.558 68 Q N 0.415 120.299 119.800 0.140 0.000 2.360 68 Q HA 0.317 4.658 4.340 0.001 0.000 0.202 68 Q C 0.987 177.030 176.000 0.072 0.000 0.915 68 Q CA 0.692 56.544 55.803 0.081 0.000 0.943 68 Q CB 0.388 29.145 28.738 0.032 0.000 1.064 68 Q HN 0.736 nan 8.270 nan 0.000 0.511 69 G N -1.076 107.806 108.800 0.137 0.000 2.357 69 G HA2 0.319 4.280 3.960 0.001 0.000 0.643 69 G HA3 0.319 4.280 3.960 0.001 0.000 0.643 69 G C -0.624 173.975 174.900 -0.503 0.000 1.358 69 G CA -0.519 44.594 45.100 0.022 0.000 0.986 69 G HN 0.403 nan 8.290 nan 0.000 0.620 70 G N -1.652 106.666 108.800 -0.803 0.000 2.428 70 G HA2 0.678 4.638 3.960 0.001 0.000 0.304 70 G HA3 0.678 4.638 3.960 0.001 0.000 0.304 70 G C -2.359 172.163 174.900 -0.631 0.000 1.303 70 G CA -0.450 43.850 45.100 -1.332 0.000 0.825 70 G HN 1.406 nan 8.290 nan 0.000 0.484 71 L N 0.055 120.963 121.223 -0.525 0.000 2.408 71 L HA 0.606 4.947 4.340 0.001 0.000 0.268 71 L C 1.239 178.020 176.870 -0.148 0.000 0.986 71 L CA -0.704 54.007 54.840 -0.216 0.000 0.820 71 L CB 1.931 43.873 42.059 -0.195 0.000 1.303 71 L HN 0.657 nan 8.230 nan 0.000 0.411 72 M N 0.845 120.372 119.600 -0.121 0.000 2.159 72 M HA -0.150 4.330 4.480 0.001 0.000 0.263 72 M C 1.432 177.421 176.300 -0.518 0.000 1.063 72 M CA 1.495 56.599 55.300 -0.326 0.000 1.110 72 M CB -0.486 31.931 32.600 -0.306 0.000 1.374 72 M HN 0.749 nan 8.290 nan 0.000 0.411 73 D N -0.621 119.623 120.400 -0.261 0.000 2.178 73 D HA -0.167 4.474 4.640 0.001 0.000 0.202 73 D C 1.439 177.586 176.300 -0.255 0.000 0.974 73 D CA 1.258 55.086 54.000 -0.287 0.000 0.841 73 D CB -0.925 39.790 40.800 -0.142 0.000 0.953 73 D HN 0.288 nan 8.370 nan 0.000 0.478 74 N N 0.820 119.420 118.700 -0.168 0.000 2.244 74 N HA -0.020 4.721 4.740 0.001 0.000 0.183 74 N C 1.847 177.328 175.510 -0.048 0.000 1.016 74 N CA 1.539 54.532 53.050 -0.095 0.000 0.866 74 N CB -0.384 38.012 38.487 -0.152 0.000 0.980 74 N HN 0.383 nan 8.380 nan 0.000 0.430 75 A N 0.467 123.218 122.820 -0.114 0.000 1.898 75 A HA -0.049 4.271 4.320 0.001 0.000 0.216 75 A C 1.858 179.458 177.584 0.026 0.000 1.181 75 A CA 0.841 52.864 52.037 -0.023 0.000 0.620 75 A CB -0.744 18.222 19.000 -0.057 0.000 0.819 75 A HN 0.117 nan 8.150 nan 0.000 0.442 76 F N 0.159 120.094 119.950 -0.024 0.000 2.171 76 F HA -0.115 4.412 4.527 0.001 0.000 0.300 76 F C 2.327 178.183 175.800 0.093 0.000 1.090 76 F CA 1.577 59.568 58.000 -0.014 0.000 1.293 76 F CB -0.784 38.096 39.000 -0.200 0.000 1.013 76 F HN 0.292 nan 8.300 nan 0.000 0.486 77 E N -0.443 119.923 120.200 0.276 0.000 2.077 77 E HA -0.266 4.084 4.350 0.001 0.000 0.193 77 E C 2.158 178.861 176.600 0.172 0.000 0.989 77 E CA 1.354 57.901 56.400 0.246 0.000 0.800 77 E CB -0.746 29.079 29.700 0.209 0.000 0.746 77 E HN 0.492 nan 8.360 nan 0.000 0.452 78 Y N 0.523 120.867 120.300 0.072 0.000 2.145 78 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 78 Y C 1.953 177.888 175.900 0.059 0.000 1.145 78 Y CA 2.076 60.207 58.100 0.051 0.000 1.148 78 Y CB -0.280 38.203 38.460 0.038 0.000 0.981 78 Y HN 0.054 nan 8.280 nan 0.000 0.507 79 I N 0.640 121.272 120.570 0.103 0.000 2.226 79 I HA -0.320 3.851 4.170 0.001 0.000 0.245 79 I C 2.615 178.710 176.117 -0.037 0.000 1.100 79 I CA 1.870 63.176 61.300 0.012 0.000 1.374 79 I CB -0.514 37.590 38.000 0.173 0.000 1.057 79 I HN 0.230 nan 8.210 nan 0.000 0.413 80 K N 1.147 121.569 120.400 0.037 0.000 2.026 80 K HA -0.176 4.144 4.320 0.001 0.000 0.208 80 K C 1.546 178.128 176.600 -0.030 0.000 1.048 80 K CA 1.658 57.962 56.287 0.028 0.000 0.929 80 K CB -0.007 32.530 32.500 0.062 0.000 0.713 80 K HN 0.304 nan 8.250 nan 0.000 0.439 81 N N 0.832 119.487 118.700 -0.074 0.000 2.412 81 N HA -0.029 4.711 4.740 0.001 0.000 0.184 81 N C -0.221 175.185 175.510 -0.173 0.000 1.101 81 N CA 0.544 53.536 53.050 -0.097 0.000 0.881 81 N CB 0.289 38.740 38.487 -0.061 0.000 0.969 81 N HN 0.249 nan 8.380 nan 0.000 0.459 82 N N -0.416 118.097 118.700 -0.313 0.000 2.480 82 N HA 0.254 4.995 4.740 0.001 0.000 0.281 82 N C 0.317 175.698 175.510 -0.216 0.000 1.381 82 N CA 0.029 52.864 53.050 -0.358 0.000 0.903 82 N CB 0.974 38.993 38.487 -0.781 0.000 1.274 82 N HN 0.063 nan 8.380 nan 0.000 0.505 83 G N 0.037 108.797 108.800 -0.067 0.000 2.198 83 G HA2 0.033 3.994 3.960 0.001 0.000 0.257 83 G HA3 0.033 3.994 3.960 0.001 0.000 0.257 83 G C 0.642 175.554 174.900 0.019 0.000 1.042 83 G CA 0.385 45.538 45.100 0.088 0.000 0.791 83 G HN 0.849 nan 8.290 nan 0.000 0.502 84 G N -1.520 107.261 108.800 -0.033 0.000 2.681 84 G HA2 0.070 4.031 3.960 0.001 0.000 0.220 84 G HA3 0.070 4.031 3.960 0.001 0.000 0.220 84 G C -0.361 174.471 174.900 -0.114 0.000 1.353 84 G CA -0.228 44.769 45.100 -0.172 0.000 0.872 84 G HN 1.315 nan 8.290 nan 0.000 0.557 85 L N 0.226 121.386 121.223 -0.104 0.000 2.341 85 L HA 0.690 5.030 4.340 0.001 0.000 0.278 85 L C 0.754 177.585 176.870 -0.064 0.000 1.005 85 L CA -1.003 53.819 54.840 -0.031 0.000 0.818 85 L CB 1.519 43.578 42.059 0.000 0.000 1.259 85 L HN 0.742 nan 8.230 nan 0.000 0.418 86 I N 1.978 122.521 120.570 -0.045 0.000 2.945 86 I HA 0.136 4.306 4.170 0.001 0.000 0.292 86 I C 0.622 176.733 176.117 -0.010 0.000 1.093 86 I CA -0.130 61.147 61.300 -0.040 0.000 1.336 86 I CB 1.733 39.704 38.000 -0.049 0.000 1.435 86 I HN 0.701 nan 8.210 nan 0.000 0.593 87 T N 1.288 115.845 114.554 0.004 0.000 2.860 87 T HA 0.080 4.431 4.350 0.001 0.000 0.299 87 T C 0.825 175.550 174.700 0.040 0.000 1.045 87 T CA -0.382 61.726 62.100 0.014 0.000 1.071 87 T CB 1.340 70.218 68.868 0.017 0.000 0.985 87 T HN 0.711 nan 8.240 nan 0.000 0.537 88 E N 1.754 121.969 120.200 0.025 0.000 2.058 88 E HA -0.122 4.228 4.350 0.001 0.000 0.194 88 E C 2.308 178.939 176.600 0.051 0.000 0.997 88 E CA 1.941 58.361 56.400 0.033 0.000 0.801 88 E CB -1.014 28.693 29.700 0.012 0.000 0.746 88 E HN 0.835 nan 8.360 nan 0.000 0.450 89 A N 0.722 123.567 122.820 0.042 0.000 1.917 89 A HA -0.138 4.183 4.320 0.001 0.000 0.219 89 A C 2.440 180.057 177.584 0.056 0.000 1.182 89 A CA 2.421 54.483 52.037 0.041 0.000 0.633 89 A CB -1.069 17.951 19.000 0.033 0.000 0.819 89 A HN 0.425 nan 8.150 nan 0.000 0.448 90 A N -3.401 119.463 122.820 0.075 0.000 2.014 90 A HA 0.172 4.493 4.320 0.001 0.000 0.218 90 A C 0.972 178.676 177.584 0.201 0.000 1.163 90 A CA 1.167 53.267 52.037 0.105 0.000 0.652 90 A CB -0.200 18.850 19.000 0.083 0.000 0.808 90 A HN 0.669 nan 8.150 nan 0.000 0.449 91 Y N 0.418 120.718 120.300 0.001 0.000 2.516 91 Y HA 0.256 4.807 4.550 0.001 0.000 0.329 91 Y C -2.668 173.236 175.900 0.007 0.000 1.095 91 Y CA -2.511 55.589 58.100 0.001 0.000 1.213 91 Y CB 1.439 39.897 38.460 -0.003 0.000 1.109 91 Y HN 0.126 nan 8.280 nan 0.000 0.630 92 P HA -0.130 nan 4.420 nan 0.000 0.267 92 P C -0.631 176.645 177.300 -0.039 0.000 1.200 92 P CA 0.292 63.377 63.100 -0.025 0.000 0.772 92 P CB 0.973 32.658 31.700 -0.025 0.000 0.855 93 Y N 2.942 123.189 120.300 -0.088 0.000 2.526 93 Y HA 0.030 4.580 4.550 0.001 0.000 0.330 93 Y C 1.367 177.231 175.900 -0.061 0.000 1.156 93 Y CA 0.268 58.326 58.100 -0.069 0.000 1.419 93 Y CB 0.525 38.997 38.460 0.019 0.000 1.250 93 Y HN 0.262 nan 8.280 nan 0.000 0.540 94 R N 3.925 124.074 120.500 -0.584 0.000 2.404 94 R HA 0.395 4.735 4.340 0.001 0.000 0.237 94 R C 0.744 176.646 176.300 -0.663 0.000 0.907 94 R CA 0.553 56.361 56.100 -0.487 0.000 1.063 94 R CB 0.088 30.200 30.300 -0.313 0.000 1.134 94 R HN 0.796 nan 8.270 nan 0.000 0.529 95 A N -0.490 121.534 122.820 -1.328 0.000 2.860 95 A HA -0.029 4.291 4.320 0.001 0.000 0.267 95 A C 0.208 177.608 177.584 -0.307 0.000 1.421 95 A CA 0.994 52.532 52.037 -0.833 0.000 0.831 95 A CB -1.844 16.898 19.000 -0.430 0.000 1.041 95 A HN 0.437 nan 8.150 nan 0.000 0.623 96 A N -1.475 121.186 122.820 -0.265 0.000 2.594 96 A HA 0.736 5.057 4.320 0.001 0.000 0.296 96 A C -0.315 177.220 177.584 -0.083 0.000 1.061 96 A CA 0.170 52.135 52.037 -0.119 0.000 0.689 96 A CB 0.719 19.651 19.000 -0.113 0.000 1.280 96 A HN 1.293 nan 8.150 nan 0.000 0.406 97 R N 0.891 121.378 120.500 -0.021 0.000 2.340 97 R HA 0.540 4.881 4.340 0.001 0.000 0.300 97 R C 0.512 176.809 176.300 -0.005 0.000 1.069 97 R CA 0.867 56.971 56.100 0.008 0.000 0.984 97 R CB 0.881 31.207 30.300 0.044 0.000 1.003 97 R HN 1.076 nan 8.270 nan 0.000 0.459 98 G N 1.154 109.957 108.800 0.005 0.000 3.211 98 G HA2 0.276 4.237 3.960 0.001 0.000 0.262 98 G HA3 0.276 4.237 3.960 0.001 0.000 0.262 98 G C -1.012 173.912 174.900 0.040 0.000 1.352 98 G CA -0.597 44.507 45.100 0.006 0.000 1.004 98 G HN 0.542 nan 8.290 nan 0.000 0.559 99 T N -0.246 114.335 114.554 0.045 0.000 2.918 99 T HA 0.198 4.549 4.350 0.001 0.000 0.302 99 T C 0.452 175.215 174.700 0.105 0.000 1.045 99 T CA 0.011 62.147 62.100 0.059 0.000 1.114 99 T CB 0.925 69.821 68.868 0.047 0.000 0.965 99 T HN 0.661 nan 8.240 nan 0.000 0.540 100 C N 4.663 124.016 119.300 0.088 0.000 2.667 100 C HA 0.166 4.627 4.460 0.001 0.000 0.385 100 C C 1.063 176.105 174.990 0.085 0.000 1.299 100 C CA -0.456 58.617 59.018 0.092 0.000 1.554 100 C CB -2.491 25.278 27.740 0.048 0.000 2.275 100 C HN 0.892 nan 8.230 nan 0.000 0.588 101 N N 2.938 121.733 118.700 0.159 0.000 2.275 101 N HA 0.065 4.806 4.740 0.001 0.000 0.236 101 N C 1.394 176.909 175.510 0.007 0.000 1.154 101 N CA -0.162 52.972 53.050 0.141 0.000 0.866 101 N CB 0.704 39.344 38.487 0.255 0.000 1.093 101 N HN 0.693 nan 8.380 nan 0.000 0.515 102 V N -1.210 118.540 119.914 -0.272 0.000 2.490 102 V HA -0.183 3.937 4.120 0.001 0.000 0.250 102 V C 2.423 178.435 176.094 -0.136 0.000 1.061 102 V CA 1.764 63.829 62.300 -0.391 0.000 1.064 102 V CB -1.010 30.577 31.823 -0.393 0.000 0.670 102 V HN 0.275 nan 8.190 nan 0.000 0.461 103 A N 2.172 124.953 122.820 -0.066 0.000 1.851 103 A HA -0.209 4.111 4.320 0.001 0.000 0.216 103 A C 2.462 180.044 177.584 -0.003 0.000 1.195 103 A CA 2.257 54.279 52.037 -0.025 0.000 0.622 103 A CB -0.530 18.466 19.000 -0.007 0.000 0.831 103 A HN 0.626 nan 8.150 nan 0.000 0.444 104 R N -0.328 120.182 120.500 0.016 0.000 2.148 104 R HA 0.113 4.453 4.340 0.001 0.000 0.223 104 R C 2.241 178.570 176.300 0.048 0.000 1.088 104 R CA 1.136 57.256 56.100 0.033 0.000 0.985 104 R CB -0.649 29.675 30.300 0.041 0.000 0.880 104 R HN 0.452 nan 8.270 nan 0.000 0.451 105 A N 2.390 125.253 122.820 0.072 0.000 1.840 105 A HA 0.100 4.421 4.320 0.001 0.000 0.214 105 A C 2.464 180.084 177.584 0.060 0.000 1.198 105 A CA 1.207 53.307 52.037 0.105 0.000 0.608 105 A CB -0.796 18.340 19.000 0.226 0.000 0.839 105 A HN 0.340 nan 8.150 nan 0.000 0.443 106 A N -1.098 121.738 122.820 0.027 0.000 2.266 106 A HA -0.163 4.158 4.320 0.001 0.000 0.219 106 A C 1.401 178.993 177.584 0.014 0.000 1.178 106 A CA 1.516 53.556 52.037 0.006 0.000 0.678 106 A CB -0.585 18.400 19.000 -0.025 0.000 0.789 106 A HN 0.409 nan 8.150 nan 0.000 0.486 107 Q N 2.079 121.892 119.800 0.022 0.000 2.736 107 Q HA 0.100 4.441 4.340 0.001 0.000 0.234 107 Q C -1.304 174.709 176.000 0.022 0.000 1.354 107 Q CA 0.270 56.085 55.803 0.020 0.000 0.891 107 Q CB -1.128 27.624 28.738 0.023 0.000 1.665 107 Q HN 0.617 nan 8.270 nan 0.000 0.563 108 N N 0.375 119.086 118.700 0.018 0.000 5.713 108 N HA -0.112 4.629 4.740 0.001 0.000 0.140 108 N C -1.368 174.151 175.510 0.015 0.000 1.113 108 N CA -0.231 52.830 53.050 0.017 0.000 1.054 108 N CB -0.250 38.249 38.487 0.020 0.000 1.549 108 N HN 0.193 nan 8.380 nan 0.000 1.085 109 S N 2.906 118.614 115.700 0.014 0.000 3.723 109 S HA -0.050 4.420 4.470 0.001 0.000 0.440 109 S C -1.656 172.953 174.600 0.014 0.000 0.901 109 S CA -0.344 57.865 58.200 0.014 0.000 1.831 109 S CB -0.504 62.705 63.200 0.015 0.000 1.036 109 S HN 0.263 nan 8.310 nan 0.000 0.614 110 P HA 0.078 nan 4.420 nan 0.000 0.266 110 P C -0.370 176.929 177.300 -0.001 0.000 1.215 110 P CA -0.299 62.803 63.100 0.004 0.000 0.763 110 P CB 0.536 32.232 31.700 -0.008 0.000 0.806 111 V N 5.450 125.365 119.914 0.001 0.000 2.420 111 V HA 0.010 4.130 4.120 0.001 0.000 0.274 111 V C 1.098 177.173 176.094 -0.033 0.000 1.003 111 V CA 0.375 62.672 62.300 -0.004 0.000 1.092 111 V CB -0.131 31.696 31.823 0.005 0.000 1.002 111 V HN 0.501 nan 8.190 nan 0.000 0.473 112 V N 3.780 123.651 119.914 -0.071 0.000 3.001 112 V HA 0.813 4.933 4.120 0.001 0.000 0.314 112 V C -0.527 175.439 176.094 -0.214 0.000 1.099 112 V CA -0.858 61.349 62.300 -0.157 0.000 0.989 112 V CB 2.304 33.981 31.823 -0.243 0.000 1.040 112 V HN 0.295 nan 8.190 nan 0.000 0.434 113 V N 3.045 122.823 119.914 -0.228 0.000 2.448 113 V HA 0.543 4.664 4.120 0.001 0.000 0.295 113 V C -0.432 175.510 176.094 -0.253 0.000 1.025 113 V CA -0.347 61.852 62.300 -0.168 0.000 0.859 113 V CB 1.206 32.992 31.823 -0.061 0.000 0.988 113 V HN 0.992 nan 8.190 nan 0.000 0.431 114 H N 4.978 124.039 119.070 -0.014 0.000 2.502 114 H HA 0.701 5.258 4.556 0.001 0.000 0.338 114 H C -0.237 175.041 175.328 -0.082 0.000 1.155 114 H CA -0.287 55.736 56.048 -0.042 0.000 1.237 114 H CB 2.370 32.107 29.762 -0.042 0.000 1.534 114 H HN 0.698 nan 8.280 nan 0.000 0.523 115 I N -1.642 118.968 120.570 0.068 0.000 2.865 115 I HA 0.302 4.473 4.170 0.001 0.000 0.302 115 I C -0.157 175.946 176.117 -0.022 0.000 1.140 115 I CA -0.858 60.434 61.300 -0.013 0.000 1.021 115 I CB 2.581 40.585 38.000 0.005 0.000 1.233 115 I HN 0.238 nan 8.210 nan 0.000 0.427 116 D N 2.893 123.253 120.400 -0.067 0.000 2.289 116 D HA 0.298 4.938 4.640 0.001 0.000 0.207 116 D C 0.885 177.150 176.300 -0.059 0.000 0.966 116 D CA 1.328 55.288 54.000 -0.067 0.000 0.868 116 D CB 0.799 41.548 40.800 -0.085 0.000 0.943 116 D HN 0.940 nan 8.370 nan 0.000 0.514 117 G N -0.355 108.411 108.800 -0.056 0.000 2.398 117 G HA2 0.143 4.104 3.960 0.001 0.000 0.251 117 G HA3 0.143 4.104 3.960 0.001 0.000 0.251 117 G C -1.428 173.417 174.900 -0.091 0.000 1.277 117 G CA -0.657 44.411 45.100 -0.053 0.000 0.927 117 G HN 0.246 nan 8.290 nan 0.000 0.477 118 H N -0.896 118.046 119.070 -0.214 0.000 3.008 118 H HA 0.841 5.397 4.556 0.001 0.000 0.354 118 H C -1.407 173.698 175.328 -0.372 0.000 1.252 118 H CA -0.814 54.995 56.048 -0.399 0.000 1.117 118 H CB 2.028 31.502 29.762 -0.480 0.000 1.857 118 H HN 0.696 nan 8.280 nan 0.000 0.547 119 Q N 1.305 120.800 119.800 -0.508 0.000 2.347 119 Q HA 0.291 4.632 4.340 0.001 0.000 0.271 119 Q C -1.707 173.965 176.000 -0.548 0.000 1.064 119 Q CA -0.532 54.924 55.803 -0.578 0.000 0.800 119 Q CB 1.982 30.272 28.738 -0.748 0.000 1.304 119 Q HN 0.584 nan 8.270 nan 0.000 0.438 120 D N 1.977 122.239 120.400 -0.230 0.000 2.210 120 D HA 0.281 4.922 4.640 0.001 0.000 0.249 120 D C -0.570 175.697 176.300 -0.055 0.000 1.078 120 D CA -0.258 53.682 54.000 -0.099 0.000 0.875 120 D CB 1.583 42.378 40.800 -0.009 0.000 1.175 120 D HN 0.338 nan 8.370 nan 0.000 0.440 121 V N 4.019 123.952 119.914 0.032 0.000 2.555 121 V HA 0.150 4.271 4.120 0.001 0.000 0.286 121 V C -1.902 174.227 176.094 0.057 0.000 1.044 121 V CA -1.354 61.011 62.300 0.108 0.000 1.026 121 V CB 0.837 32.741 31.823 0.134 0.000 0.981 121 V HN 0.424 nan 8.190 nan 0.000 0.480 122 P HA 0.029 nan 4.420 nan 0.000 0.260 122 P C -0.099 177.222 177.300 0.034 0.000 1.172 122 P CA 0.260 63.383 63.100 0.038 0.000 0.760 122 P CB 0.272 31.997 31.700 0.041 0.000 0.773 123 A N 4.520 127.355 122.820 0.025 0.000 2.580 123 A HA -0.057 4.263 4.320 0.001 0.000 0.244 123 A C 1.074 178.674 177.584 0.026 0.000 1.045 123 A CA 0.329 52.379 52.037 0.022 0.000 0.761 123 A CB -0.748 18.262 19.000 0.017 0.000 0.962 123 A HN 0.762 nan 8.150 nan 0.000 0.512 124 N N -0.307 118.408 118.700 0.026 0.000 2.828 124 N HA -0.156 4.584 4.740 0.001 0.000 0.248 124 N C 0.125 175.663 175.510 0.047 0.000 1.044 124 N CA 1.546 54.617 53.050 0.034 0.000 0.851 124 N CB -1.533 36.974 38.487 0.034 0.000 1.136 124 N HN 0.753 nan 8.380 nan 0.000 0.572 125 S N 0.190 115.919 115.700 0.048 0.000 2.464 125 S HA 0.236 4.706 4.470 0.001 0.000 0.313 125 S C 1.152 175.805 174.600 0.089 0.000 1.078 125 S CA -0.510 57.728 58.200 0.063 0.000 1.096 125 S CB 0.568 63.802 63.200 0.058 0.000 1.032 125 S HN 0.123 nan 8.310 nan 0.000 0.498 126 E N 2.479 122.757 120.200 0.130 0.000 2.204 126 E HA -0.140 4.210 4.350 0.001 0.000 0.195 126 E C 1.649 178.397 176.600 0.246 0.000 0.990 126 E CA 0.965 57.514 56.400 0.250 0.000 0.821 126 E CB 0.182 30.083 29.700 0.334 0.000 0.750 126 E HN 0.776 nan 8.360 nan 0.000 0.477 127 E N 1.258 121.537 120.200 0.133 0.000 2.047 127 E HA -0.197 4.154 4.350 0.001 0.000 0.191 127 E C 1.433 178.090 176.600 0.096 0.000 0.987 127 E CA 0.942 57.393 56.400 0.085 0.000 0.799 127 E CB -0.388 29.341 29.700 0.049 0.000 0.752 127 E HN 0.243 nan 8.360 nan 0.000 0.449 128 D N 0.888 121.344 120.400 0.092 0.000 2.178 128 D HA -0.082 4.558 4.640 0.001 0.000 0.202 128 D C 2.107 178.473 176.300 0.109 0.000 0.974 128 D CA 0.436 54.491 54.000 0.092 0.000 0.841 128 D CB -0.125 40.727 40.800 0.086 0.000 0.953 128 D HN 0.082 nan 8.370 nan 0.000 0.478 129 L N 1.255 122.544 121.223 0.111 0.000 2.046 129 L HA -0.076 4.264 4.340 0.001 0.000 0.208 129 L C 2.175 179.161 176.870 0.194 0.000 1.077 129 L CA 1.620 56.496 54.840 0.060 0.000 0.747 129 L CB -0.780 41.195 42.059 -0.140 0.000 0.896 129 L HN -0.063 nan 8.230 nan 0.000 0.432 130 A N 0.559 123.597 122.820 0.363 0.000 1.908 130 A HA -0.256 4.064 4.320 0.001 0.000 0.218 130 A C 2.393 180.120 177.584 0.238 0.000 1.181 130 A CA 1.981 54.205 52.037 0.311 0.000 0.627 130 A CB -0.675 18.297 19.000 -0.046 0.000 0.818 130 A HN 0.668 nan 8.150 nan 0.000 0.445 131 R N -0.658 119.930 120.500 0.148 0.000 2.189 131 R HA 0.244 4.584 4.340 0.001 0.000 0.218 131 R C 1.993 178.345 176.300 0.086 0.000 1.074 131 R CA 1.263 57.438 56.100 0.125 0.000 0.991 131 R CB -0.462 29.886 30.300 0.079 0.000 0.883 131 R HN 0.297 nan 8.270 nan 0.000 0.457 132 A N 1.286 124.128 122.820 0.037 0.000 1.897 132 A HA 0.009 4.330 4.320 0.001 0.000 0.215 132 A C 2.295 179.846 177.584 -0.055 0.000 1.181 132 A CA 1.196 53.129 52.037 -0.174 0.000 0.620 132 A CB -0.408 18.451 19.000 -0.235 0.000 0.821 132 A HN 0.159 nan 8.150 nan 0.000 0.443 133 V N 0.062 120.076 119.914 0.166 0.000 2.407 133 V HA -0.236 3.885 4.120 0.001 0.000 0.248 133 V C 2.986 179.363 176.094 0.471 0.000 1.055 133 V CA 1.740 64.251 62.300 0.350 0.000 1.049 133 V CB -1.130 31.038 31.823 0.574 0.000 0.662 133 V HN 0.595 nan 8.190 nan 0.000 0.455 134 A N 0.185 123.245 122.820 0.401 0.000 2.070 134 A HA -0.194 4.126 4.320 0.001 0.000 0.220 134 A C 2.001 179.813 177.584 0.380 0.000 1.159 134 A CA 1.897 54.121 52.037 0.312 0.000 0.656 134 A CB -0.425 18.728 19.000 0.255 0.000 0.800 134 A HN 0.621 nan 8.150 nan 0.000 0.453 135 N N -0.837 118.042 118.700 0.299 0.000 2.415 135 N HA 0.061 4.802 4.740 0.001 0.000 0.174 135 N C 0.409 175.945 175.510 0.044 0.000 1.048 135 N CA 0.940 54.124 53.050 0.223 0.000 0.895 135 N CB 0.286 38.776 38.487 0.006 0.000 1.036 135 N HN 0.894 nan 8.380 nan 0.000 0.449 136 Q N -1.068 118.683 119.800 -0.080 0.000 2.848 136 Q HA 0.394 4.734 4.340 0.001 0.000 0.288 136 Q C -3.391 172.391 176.000 -0.363 0.000 0.907 136 Q CA -1.420 54.008 55.803 -0.625 0.000 0.792 136 Q CB 1.394 29.857 28.738 -0.458 0.000 1.534 136 Q HN -0.236 nan 8.270 nan 0.000 0.419 137 P HA 0.189 nan 4.420 nan 0.000 0.269 137 P C -1.041 176.255 177.300 -0.007 0.000 1.209 137 P CA -0.136 62.919 63.100 -0.074 0.000 0.776 137 P CB 0.758 32.421 31.700 -0.061 0.000 0.876 138 V N 2.259 122.216 119.914 0.071 0.000 2.656 138 V HA 0.271 4.392 4.120 0.001 0.000 0.307 138 V C 0.000 176.157 176.094 0.104 0.000 1.051 138 V CA -0.514 61.851 62.300 0.107 0.000 0.893 138 V CB 2.116 33.991 31.823 0.087 0.000 0.999 138 V HN 0.410 nan 8.190 nan 0.000 0.426 139 S N 3.214 119.012 115.700 0.164 0.000 2.523 139 S HA 0.634 5.105 4.470 0.001 0.000 0.275 139 S C -0.160 174.469 174.600 0.049 0.000 1.281 139 S CA -0.432 57.835 58.200 0.112 0.000 1.050 139 S CB 1.216 64.527 63.200 0.186 0.000 0.937 139 S HN 0.922 nan 8.310 nan 0.000 0.492 140 V N -0.136 119.765 119.914 -0.022 0.000 3.130 140 V HA 1.024 5.144 4.120 0.001 0.000 0.310 140 V C -0.549 175.496 176.094 -0.081 0.000 1.158 140 V CA -1.315 60.952 62.300 -0.056 0.000 1.029 140 V CB 1.532 33.292 31.823 -0.105 0.000 1.057 140 V HN 0.892 nan 8.190 nan 0.000 0.436 141 A N 1.845 124.623 122.820 -0.071 0.000 2.337 141 A HA 1.018 5.339 4.320 0.001 0.000 0.329 141 A C -0.294 177.247 177.584 -0.072 0.000 1.146 141 A CA -0.094 51.897 52.037 -0.077 0.000 0.800 141 A CB 1.531 20.501 19.000 -0.050 0.000 1.220 141 A HN 2.422 nan 8.150 nan 0.000 0.472 142 V N -0.787 119.073 119.914 -0.089 0.000 3.206 142 V HA 0.666 4.787 4.120 0.001 0.000 0.305 142 V C -0.486 175.527 176.094 -0.135 0.000 1.257 142 V CA -0.851 61.392 62.300 -0.094 0.000 1.057 142 V CB 1.684 33.442 31.823 -0.108 0.000 1.075 142 V HN 0.937 nan 8.190 nan 0.000 0.443 143 E N 0.816 120.928 120.200 -0.147 0.000 2.089 143 E HA 0.659 5.009 4.350 0.001 0.000 0.284 143 E C 0.311 176.662 176.600 -0.415 0.000 1.023 143 E CA 0.083 56.388 56.400 -0.159 0.000 0.819 143 E CB 1.509 31.182 29.700 -0.045 0.000 1.076 143 E HN 1.041 nan 8.360 nan 0.000 0.396 144 A N 3.161 125.677 122.820 -0.508 0.000 2.431 144 A HA 0.032 4.352 4.320 0.001 0.000 0.239 144 A C 1.524 178.955 177.584 -0.256 0.000 1.230 144 A CA 0.219 51.690 52.037 -0.942 0.000 0.928 144 A CB 0.204 18.573 19.000 -1.052 0.000 1.006 144 A HN 0.575 nan 8.150 nan 0.000 0.520 145 S N -0.367 115.270 115.700 -0.106 0.000 2.527 145 S HA 0.224 4.694 4.470 0.001 0.000 0.222 145 S C 1.161 175.819 174.600 0.097 0.000 0.985 145 S CA 0.350 58.557 58.200 0.011 0.000 0.921 145 S CB -0.447 62.753 63.200 -0.000 0.000 0.772 145 S HN 0.622 nan 8.310 nan 0.000 0.529 146 G N 1.203 110.087 108.800 0.139 0.000 2.527 146 G HA2 0.350 4.310 3.960 0.001 0.000 0.248 146 G HA3 0.350 4.310 3.960 0.001 0.000 0.248 146 G C 0.519 175.619 174.900 0.333 0.000 1.231 146 G CA -0.626 44.609 45.100 0.226 0.000 0.838 146 G HN 0.134 nan 8.290 nan 0.000 0.570 147 K N 1.548 122.147 120.400 0.332 0.000 2.044 147 K HA -0.118 4.202 4.320 0.001 0.000 0.210 147 K C 2.866 179.798 176.600 0.554 0.000 1.049 147 K CA 1.966 58.522 56.287 0.448 0.000 0.927 147 K CB -0.497 32.178 32.500 0.292 0.000 0.713 147 K HN 0.526 nan 8.250 nan 0.000 0.443 148 A N -0.109 123.001 122.820 0.483 0.000 1.883 148 A HA -0.201 4.120 4.320 0.001 0.000 0.217 148 A C 2.210 180.187 177.584 0.657 0.000 1.186 148 A CA 1.749 54.139 52.037 0.589 0.000 0.624 148 A CB -0.891 18.470 19.000 0.603 0.000 0.822 148 A HN 0.377 nan 8.150 nan 0.000 0.444 149 F N -0.426 119.740 119.950 0.360 0.000 2.084 149 F HA -0.123 4.405 4.527 0.001 0.000 0.296 149 F C 2.338 178.328 175.800 0.316 0.000 1.111 149 F CA 2.102 60.078 58.000 -0.040 0.000 1.224 149 F CB -0.347 38.616 39.000 -0.061 0.000 0.991 149 F HN 0.225 nan 8.300 nan 0.000 0.471 150 M N -1.070 118.935 119.600 0.674 0.000 2.144 150 M HA -0.247 4.234 4.480 0.001 0.000 0.260 150 M C 0.971 177.426 176.300 0.259 0.000 1.067 150 M CA 1.943 57.525 55.300 0.470 0.000 1.095 150 M CB -0.351 32.318 32.600 0.114 0.000 1.365 150 M HN 0.155 nan 8.290 nan 0.000 0.406 151 F N -1.821 118.365 119.950 0.394 0.000 2.639 151 F HA 0.177 4.705 4.527 0.001 0.000 0.300 151 F C 0.117 175.990 175.800 0.122 0.000 1.109 151 F CA -0.852 57.299 58.000 0.251 0.000 1.335 151 F CB -0.747 38.350 39.000 0.162 0.000 1.014 151 F HN 0.027 nan 8.300 nan 0.000 0.537 152 Y N 1.406 121.746 120.300 0.067 0.000 2.702 152 Y HA 0.118 4.669 4.550 0.001 0.000 0.336 152 Y C 1.394 177.044 175.900 -0.416 0.000 1.235 152 Y CA 0.258 58.252 58.100 -0.177 0.000 1.492 152 Y CB 0.946 39.127 38.460 -0.466 0.000 1.308 152 Y HN 0.139 nan 8.280 nan 0.000 0.589 153 S N 2.169 117.217 115.700 -1.086 0.000 2.818 153 S HA 0.238 4.709 4.470 0.001 0.000 0.251 153 S C -0.404 173.579 174.600 -1.029 0.000 1.083 153 S CA 0.175 57.839 58.200 -0.895 0.000 0.871 153 S CB 0.076 63.025 63.200 -0.419 0.000 0.831 153 S HN 0.816 nan 8.310 nan 0.000 0.470 154 E N -0.353 119.184 120.200 -1.105 0.000 2.416 154 E HA 0.548 4.899 4.350 0.001 0.000 0.280 154 E C -0.035 176.385 176.600 -0.299 0.000 1.055 154 E CA -0.836 55.201 56.400 -0.605 0.000 0.825 154 E CB 0.803 30.319 29.700 -0.306 0.000 1.312 154 E HN 0.910 nan 8.360 nan 0.000 0.452 155 G N -0.400 108.364 108.800 -0.061 0.000 2.698 155 G HA2 -0.140 3.821 3.960 0.001 0.000 0.225 155 G HA3 -0.140 3.821 3.960 0.001 0.000 0.225 155 G C -0.817 174.190 174.900 0.179 0.000 1.345 155 G CA -0.469 44.655 45.100 0.041 0.000 0.871 155 G HN 0.777 nan 8.290 nan 0.000 0.540 156 V N 1.089 121.075 119.914 0.119 0.000 2.389 156 V HA 0.420 4.540 4.120 0.001 0.000 0.264 156 V C 0.644 176.874 176.094 0.228 0.000 1.049 156 V CA -0.095 62.290 62.300 0.141 0.000 0.932 156 V CB 0.728 32.620 31.823 0.115 0.000 1.011 156 V HN 0.811 nan 8.190 nan 0.000 0.475 157 F N 5.552 125.561 119.950 0.099 0.000 2.533 157 F HA 0.171 4.698 4.527 0.001 0.000 0.378 157 F C 1.578 177.440 175.800 0.103 0.000 1.070 157 F CA 0.414 58.467 58.000 0.088 0.000 1.172 157 F CB 1.046 39.964 39.000 -0.136 0.000 1.085 157 F HN 0.644 nan 8.300 nan 0.000 0.552 158 T N 1.972 116.282 114.554 -0.407 0.000 3.040 158 T HA 0.594 4.944 4.350 0.001 0.000 0.250 158 T C 0.731 175.152 174.700 -0.466 0.000 1.058 158 T CA 0.198 62.120 62.100 -0.295 0.000 0.988 158 T CB -0.319 68.463 68.868 -0.143 0.000 0.993 158 T HN 1.140 nan 8.240 nan 0.000 0.519 159 G N 0.490 108.629 108.800 -1.102 0.000 2.334 159 G HA2 0.161 4.121 3.960 0.001 0.000 0.315 159 G HA3 0.161 4.121 3.960 0.001 0.000 0.315 159 G C -1.892 172.718 174.900 -0.483 0.000 1.284 159 G CA -1.087 43.611 45.100 -0.669 0.000 0.985 159 G HN 0.325 nan 8.290 nan 0.000 0.504 160 E N -0.586 119.601 120.200 -0.021 0.000 2.301 160 E HA 0.560 4.911 4.350 0.001 0.000 0.275 160 E C 0.087 176.838 176.600 0.252 0.000 1.030 160 E CA 0.158 56.609 56.400 0.085 0.000 0.852 160 E CB 1.312 31.070 29.700 0.096 0.000 1.060 160 E HN 1.143 nan 8.360 nan 0.000 0.401 161 C N 0.250 119.682 119.300 0.220 0.000 3.241 161 C HA 0.793 5.254 4.460 0.001 0.000 0.348 161 C C 0.548 175.635 174.990 0.161 0.000 1.180 161 C CA -0.845 58.324 59.018 0.252 0.000 1.273 161 C CB 0.481 28.459 27.740 0.397 0.000 1.620 161 C HN 0.830 nan 8.230 nan 0.000 0.510 162 G N 0.739 109.613 108.800 0.123 0.000 2.849 162 G HA2 0.679 4.639 3.960 0.001 0.000 0.174 162 G HA3 0.679 4.639 3.960 0.001 0.000 0.174 162 G C 0.427 175.370 174.900 0.072 0.000 1.370 162 G CA 0.361 45.512 45.100 0.086 0.000 1.040 162 G HN 1.699 nan 8.290 nan 0.000 0.582 163 T N -2.081 112.503 114.554 0.049 0.000 3.380 163 T HA 0.346 4.697 4.350 0.001 0.000 0.289 163 T C -0.115 174.596 174.700 0.019 0.000 1.012 163 T CA -0.212 61.909 62.100 0.035 0.000 0.944 163 T CB 0.202 69.091 68.868 0.035 0.000 1.172 163 T HN 0.366 nan 8.240 nan 0.000 0.502 164 E N 2.459 122.669 120.200 0.016 0.000 1.892 164 E HA 0.240 4.590 4.350 0.001 0.000 0.271 164 E C -0.168 176.428 176.600 -0.007 0.000 1.146 164 E CA -0.337 56.067 56.400 0.007 0.000 1.096 164 E CB 0.162 29.869 29.700 0.012 0.000 1.155 164 E HN 0.598 nan 8.360 nan 0.000 0.458 165 L N 3.387 124.604 121.223 -0.010 0.000 2.628 165 L HA -0.089 4.252 4.340 0.001 0.000 0.274 165 L C 0.695 177.557 176.870 -0.013 0.000 1.209 165 L CA 0.491 55.319 54.840 -0.020 0.000 0.930 165 L CB -0.115 41.933 42.059 -0.019 0.000 1.183 165 L HN 0.532 nan 8.230 nan 0.000 0.492 166 D N -0.796 119.599 120.400 -0.009 0.000 2.480 166 D HA 0.075 4.716 4.640 0.001 0.000 0.276 166 D C -0.061 176.291 176.300 0.087 0.000 1.294 166 D CA -0.272 53.741 54.000 0.021 0.000 0.829 166 D CB 0.105 40.909 40.800 0.007 0.000 1.242 166 D HN 0.475 nan 8.370 nan 0.000 0.513 167 H N -0.059 118.953 119.070 -0.096 0.000 2.856 167 H HA 0.670 5.226 4.556 0.001 0.000 0.355 167 H C -0.672 174.586 175.328 -0.117 0.000 1.079 167 H CA -0.538 55.441 56.048 -0.115 0.000 1.240 167 H CB 2.057 31.682 29.762 -0.229 0.000 1.701 167 H HN 0.081 nan 8.280 nan 0.000 0.527 168 G N 3.486 112.048 108.800 -0.397 0.000 2.335 168 G HA2 0.558 4.519 3.960 0.001 0.000 0.316 168 G HA3 0.558 4.519 3.960 0.001 0.000 0.316 168 G C -0.640 173.948 174.900 -0.521 0.000 1.129 168 G CA 0.038 44.942 45.100 -0.327 0.000 0.899 168 G HN 0.684 nan 8.290 nan 0.000 0.448 169 V N -0.535 119.166 119.914 -0.355 0.000 3.087 169 V HA 1.011 5.131 4.120 0.001 0.000 0.311 169 V C -0.111 175.900 176.094 -0.137 0.000 1.333 169 V CA -1.011 61.110 62.300 -0.298 0.000 1.054 169 V CB 1.277 32.927 31.823 -0.288 0.000 1.123 169 V HN 1.505 nan 8.190 nan 0.000 0.473 170 A N -0.315 122.458 122.820 -0.079 0.000 2.486 170 A HA 0.832 5.152 4.320 0.001 0.000 0.300 170 A C -1.119 176.503 177.584 0.063 0.000 1.048 170 A CA -0.592 51.445 52.037 -0.000 0.000 0.696 170 A CB 1.911 20.923 19.000 0.021 0.000 1.278 170 A HN 1.342 nan 8.150 nan 0.000 0.405 171 V N 3.010 122.976 119.914 0.087 0.000 2.364 171 V HA 0.327 4.448 4.120 0.001 0.000 0.272 171 V C 0.993 177.241 176.094 0.256 0.000 1.036 171 V CA 0.199 62.604 62.300 0.175 0.000 0.880 171 V CB 1.216 33.095 31.823 0.094 0.000 0.991 171 V HN 1.155 nan 8.190 nan 0.000 0.460 172 V N 1.903 122.019 119.914 0.336 0.000 3.376 172 V HA 0.833 4.954 4.120 0.001 0.000 0.313 172 V C 0.628 176.979 176.094 0.428 0.000 1.393 172 V CA 0.635 63.175 62.300 0.400 0.000 1.125 172 V CB -0.258 31.797 31.823 0.388 0.000 1.037 172 V HN 1.027 nan 8.190 nan 0.000 0.440 173 G N -0.036 108.991 108.800 0.378 0.000 2.315 173 G HA2 0.507 4.468 3.960 0.001 0.000 0.294 173 G HA3 0.507 4.468 3.960 0.001 0.000 0.294 173 G C -1.617 173.478 174.900 0.324 0.000 1.300 173 G CA -0.083 45.139 45.100 0.202 0.000 0.843 173 G HN 1.182 nan 8.290 nan 0.000 0.527 174 Y N -2.213 118.136 120.300 0.083 0.000 2.641 174 Y HA 0.881 5.432 4.550 0.001 0.000 0.333 174 Y C 0.142 175.806 175.900 -0.393 0.000 1.174 174 Y CA -0.649 57.367 58.100 -0.140 0.000 1.057 174 Y CB 1.137 39.449 38.460 -0.247 0.000 1.322 174 Y HN 1.888 nan 8.280 nan 0.000 0.457 175 G N -0.005 108.396 108.800 -0.666 0.000 2.570 175 G HA2 0.557 4.518 3.960 0.001 0.000 0.310 175 G HA3 0.557 4.518 3.960 0.001 0.000 0.310 175 G C -2.391 171.988 174.900 -0.869 0.000 1.266 175 G CA -0.557 44.150 45.100 -0.654 0.000 0.825 175 G HN 0.928 nan 8.290 nan 0.000 0.483 176 V N 0.758 120.446 119.914 -0.376 0.000 2.577 176 V HA 0.714 4.834 4.120 0.001 0.000 0.303 176 V C 0.745 176.949 176.094 0.183 0.000 1.042 176 V CA -0.291 61.939 62.300 -0.116 0.000 0.872 176 V CB 0.913 32.690 31.823 -0.077 0.000 0.998 176 V HN 1.422 nan 8.190 nan 0.000 0.423 177 A N 2.600 125.611 122.820 0.318 0.000 2.366 177 A HA 0.285 4.605 4.320 0.001 0.000 0.250 177 A C 1.230 178.880 177.584 0.110 0.000 1.099 177 A CA 0.207 52.388 52.037 0.240 0.000 0.794 177 A CB 0.137 19.241 19.000 0.174 0.000 1.056 177 A HN 0.989 nan 8.150 nan 0.000 0.499 178 E N -0.375 119.867 120.200 0.069 0.000 2.204 178 E HA -0.203 4.147 4.350 0.001 0.000 0.195 178 E C 0.509 177.126 176.600 0.029 0.000 0.990 178 E CA 1.315 57.738 56.400 0.038 0.000 0.821 178 E CB -0.032 29.682 29.700 0.022 0.000 0.750 178 E HN 0.783 nan 8.360 nan 0.000 0.477 179 D N -1.282 119.138 120.400 0.034 0.000 2.324 179 D HA 0.021 4.662 4.640 0.001 0.000 0.235 179 D C 1.147 177.461 176.300 0.023 0.000 1.095 179 D CA 0.764 54.778 54.000 0.024 0.000 0.871 179 D CB 0.117 40.930 40.800 0.022 0.000 0.906 179 D HN 0.257 nan 8.370 nan 0.000 0.522 180 G N 0.153 108.970 108.800 0.028 0.000 2.176 180 G HA2 -0.308 3.652 3.960 0.001 0.000 0.253 180 G HA3 -0.308 3.652 3.960 0.001 0.000 0.253 180 G C 0.138 175.046 174.900 0.015 0.000 0.979 180 G CA 0.034 45.142 45.100 0.015 0.000 0.641 180 G HN 0.449 nan 8.290 nan 0.000 0.530 181 K N 1.190 121.617 120.400 0.045 0.000 2.312 181 K HA 0.609 4.929 4.320 0.001 0.000 0.287 181 K C 0.846 177.485 176.600 0.065 0.000 1.062 181 K CA 0.236 56.554 56.287 0.052 0.000 0.934 181 K CB 1.175 33.723 32.500 0.079 0.000 1.027 181 K HN 0.481 nan 8.250 nan 0.000 0.478 182 A N 3.407 126.205 122.820 -0.036 0.000 2.386 182 A HA 0.359 4.680 4.320 0.001 0.000 0.248 182 A C -0.732 176.788 177.584 -0.107 0.000 1.082 182 A CA 0.012 51.942 52.037 -0.178 0.000 0.789 182 A CB -0.026 18.813 19.000 -0.269 0.000 1.025 182 A HN 0.730 nan 8.150 nan 0.000 0.490 183 Y N -2.933 117.262 120.300 -0.175 0.000 2.624 183 Y HA 0.659 5.209 4.550 0.001 0.000 0.334 183 Y C -1.620 174.208 175.900 -0.120 0.000 1.155 183 Y CA -2.237 55.796 58.100 -0.111 0.000 1.046 183 Y CB 0.524 39.003 38.460 0.032 0.000 1.316 183 Y HN 0.640 nan 8.280 nan 0.000 0.457 184 W N 0.934 122.459 121.300 0.375 0.000 2.520 184 W HA 0.639 5.300 4.660 0.001 0.000 0.323 184 W C -0.717 176.041 176.519 0.398 0.000 1.062 184 W CA -0.886 56.653 57.345 0.323 0.000 1.215 184 W CB 2.425 32.021 29.460 0.226 0.000 1.340 184 W HN 0.507 nan 8.180 nan 0.000 0.516 185 T N 3.303 118.234 114.554 0.627 0.000 2.747 185 T HA 0.319 4.670 4.350 0.001 0.000 0.301 185 T C -0.265 174.700 174.700 0.440 0.000 0.952 185 T CA -0.396 61.986 62.100 0.471 0.000 0.983 185 T CB 0.051 69.137 68.868 0.364 0.000 0.930 185 T HN 0.092 nan 8.240 nan 0.000 0.494 186 V N 4.724 124.870 119.914 0.386 0.000 2.398 186 V HA 0.379 4.500 4.120 0.001 0.000 0.286 186 V C 0.408 176.621 176.094 0.198 0.000 1.026 186 V CA -0.967 61.492 62.300 0.266 0.000 0.868 186 V CB 1.529 33.456 31.823 0.174 0.000 0.982 186 V HN 0.683 nan 8.190 nan 0.000 0.443 187 K N 4.306 124.727 120.400 0.035 0.000 2.262 187 K HA 0.280 4.601 4.320 0.001 0.000 0.282 187 K C -0.183 176.239 176.600 -0.297 0.000 1.066 187 K CA -0.352 55.697 56.287 -0.395 0.000 0.901 187 K CB 0.476 32.829 32.500 -0.245 0.000 1.089 187 K HN 0.707 nan 8.250 nan 0.000 0.476 188 N N 0.912 119.410 118.700 -0.336 0.000 2.478 188 N HA 0.178 4.919 4.740 0.001 0.000 0.275 188 N C -0.612 174.675 175.510 -0.372 0.000 1.221 188 N CA -0.480 52.341 53.050 -0.381 0.000 0.979 188 N CB 1.444 39.626 38.487 -0.509 0.000 1.202 188 N HN 0.527 nan 8.380 nan 0.000 0.564 189 S N -0.160 115.266 115.700 -0.456 0.000 2.592 189 S HA 0.268 4.739 4.470 0.001 0.000 0.243 189 S C -0.454 174.023 174.600 -0.204 0.000 1.160 189 S CA -0.677 57.286 58.200 -0.395 0.000 1.145 189 S CB -0.502 62.340 63.200 -0.597 0.000 0.909 189 S HN 0.523 nan 8.310 nan 0.000 0.487 190 W N 2.257 123.369 121.300 -0.313 0.000 3.015 190 W HA 0.609 5.269 4.660 0.001 0.000 0.429 190 W C 1.052 177.488 176.519 -0.137 0.000 0.976 190 W CA -0.527 56.636 57.345 -0.303 0.000 2.086 190 W CB -0.415 28.728 29.460 -0.528 0.000 1.125 190 W HN 0.741 nan 8.180 nan 0.000 0.721 191 G N 1.842 110.690 108.800 0.080 0.000 2.712 191 G HA2 -0.200 3.761 3.960 0.001 0.000 0.686 191 G HA3 -0.200 3.761 3.960 0.001 0.000 0.686 191 G C -1.236 173.752 174.900 0.146 0.000 1.321 191 G CA -0.527 44.625 45.100 0.087 0.000 0.813 191 G HN -0.097 nan 8.290 nan 0.000 0.599 192 P HA -0.022 nan 4.420 nan 0.000 0.233 192 P C 1.577 178.967 177.300 0.150 0.000 1.167 192 P CA 1.661 64.844 63.100 0.137 0.000 0.770 192 P CB 0.041 31.805 31.700 0.106 0.000 0.837 193 S N -2.928 112.864 115.700 0.152 0.000 2.558 193 S HA -0.018 4.453 4.470 0.001 0.000 0.217 193 S C 0.419 175.121 174.600 0.170 0.000 0.975 193 S CA -0.749 57.527 58.200 0.127 0.000 0.912 193 S CB -0.929 62.328 63.200 0.096 0.000 0.776 193 S HN 0.179 nan 8.310 nan 0.000 0.526 194 W N 2.720 124.061 121.300 0.069 0.000 2.315 194 W HA 0.522 5.182 4.660 0.001 0.000 0.316 194 W C 0.962 177.541 176.519 0.100 0.000 1.211 194 W CA 0.968 58.371 57.345 0.096 0.000 1.201 194 W CB 0.451 30.021 29.460 0.185 0.000 1.184 194 W HN 0.559 nan 8.180 nan 0.000 0.544 195 G N 3.874 112.155 108.800 -0.865 0.000 2.582 195 G HA2 -0.333 3.627 3.960 0.001 0.000 0.288 195 G HA3 -0.333 3.627 3.960 0.001 0.000 0.288 195 G C -0.375 174.362 174.900 -0.271 0.000 1.247 195 G CA 0.273 44.906 45.100 -0.779 0.000 0.972 195 G HN 0.695 nan 8.290 nan 0.000 0.557 196 E N 1.299 121.468 120.200 -0.051 0.000 1.924 196 E HA 0.425 4.775 4.350 0.001 0.000 0.261 196 E C 0.109 176.799 176.600 0.149 0.000 1.088 196 E CA 0.035 56.448 56.400 0.022 0.000 0.909 196 E CB 0.378 30.107 29.700 0.049 0.000 1.112 196 E HN 0.455 nan 8.360 nan 0.000 0.425 197 Q N 1.023 120.892 119.800 0.116 0.000 2.475 197 Q HA -0.261 4.079 4.340 0.001 0.000 0.280 197 Q C 0.803 176.972 176.000 0.281 0.000 1.234 197 Q CA 1.130 57.040 55.803 0.178 0.000 0.873 197 Q CB -1.943 26.893 28.738 0.165 0.000 1.256 197 Q HN 1.010 nan 8.270 nan 0.000 0.475 198 G N -3.504 105.455 108.800 0.264 0.000 2.194 198 G HA2 -0.337 3.624 3.960 0.001 0.000 0.236 198 G HA3 -0.337 3.624 3.960 0.001 0.000 0.236 198 G C -0.243 174.757 174.900 0.166 0.000 0.987 198 G CA -0.001 45.246 45.100 0.246 0.000 0.635 198 G HN 0.333 nan 8.290 nan 0.000 0.520 199 Y N -0.344 120.082 120.300 0.210 0.000 2.496 199 Y HA 0.795 5.345 4.550 0.001 0.000 0.331 199 Y C 0.447 176.423 175.900 0.127 0.000 1.140 199 Y CA -0.896 57.309 58.100 0.176 0.000 1.166 199 Y CB 1.745 40.270 38.460 0.109 0.000 1.249 199 Y HN 0.252 nan 8.280 nan 0.000 0.479 200 I N 1.974 122.667 120.570 0.205 0.000 2.569 200 I HA 0.472 4.642 4.170 0.001 0.000 0.290 200 I C -1.213 174.860 176.117 -0.073 0.000 1.088 200 I CA -0.873 60.302 61.300 -0.208 0.000 1.047 200 I CB 1.220 38.830 38.000 -0.649 0.000 1.237 200 I HN 0.596 nan 8.210 nan 0.000 0.421 201 R N 6.397 126.840 120.500 -0.095 0.000 2.204 201 R HA 0.470 4.811 4.340 0.001 0.000 0.341 201 R C -1.089 175.282 176.300 0.119 0.000 1.035 201 R CA -0.565 55.557 56.100 0.037 0.000 0.887 201 R CB 1.414 31.570 30.300 -0.240 0.000 1.114 201 R HN 0.393 nan 8.270 nan 0.000 0.473 202 V N 3.277 123.359 119.914 0.279 0.000 2.432 202 V HA 0.047 4.167 4.120 0.001 0.000 0.275 202 V C 0.639 176.979 176.094 0.409 0.000 1.043 202 V CA -0.595 61.930 62.300 0.374 0.000 0.925 202 V CB 1.278 33.355 31.823 0.425 0.000 0.985 202 V HN 0.703 nan 8.190 nan 0.000 0.466 203 E N 4.415 124.802 120.200 0.313 0.000 2.652 203 E HA -0.036 4.314 4.350 0.001 0.000 0.255 203 E C -0.052 176.655 176.600 0.178 0.000 0.952 203 E CA 0.175 56.698 56.400 0.205 0.000 0.947 203 E CB 0.437 30.215 29.700 0.129 0.000 0.912 203 E HN 0.626 nan 8.360 nan 0.000 0.489 204 K N 3.659 124.020 120.400 -0.064 0.000 2.110 204 K HA 0.082 4.403 4.320 0.001 0.000 0.263 204 K C -0.684 175.828 176.600 -0.146 0.000 0.975 204 K CA -0.353 55.737 56.287 -0.328 0.000 0.895 204 K CB 0.869 32.704 32.500 -1.107 0.000 1.060 204 K HN 0.554 nan 8.250 nan 0.000 0.448 205 D N 1.394 121.777 120.400 -0.027 0.000 2.751 205 D HA -0.175 4.465 4.640 0.001 0.000 0.233 205 D C -0.057 176.253 176.300 0.017 0.000 1.149 205 D CA 1.346 55.343 54.000 -0.006 0.000 0.682 205 D CB -1.405 39.340 40.800 -0.093 0.000 1.068 205 D HN 0.646 nan 8.370 nan 0.000 0.429 206 S N -1.396 114.342 115.700 0.063 0.000 2.625 206 S HA 0.458 4.929 4.470 0.001 0.000 0.258 206 S C 1.859 176.490 174.600 0.050 0.000 1.256 206 S CA 0.113 58.345 58.200 0.055 0.000 0.983 206 S CB 1.253 64.501 63.200 0.080 0.000 1.032 206 S HN 0.178 nan 8.310 nan 0.000 0.572 207 G N -0.272 108.554 108.800 0.043 0.000 2.511 207 G HA2 0.323 4.283 3.960 0.001 0.000 0.217 207 G HA3 0.323 4.283 3.960 0.001 0.000 0.217 207 G C 0.573 175.501 174.900 0.047 0.000 1.133 207 G CA 0.235 45.357 45.100 0.038 0.000 0.792 207 G HN 1.199 nan 8.290 nan 0.000 0.539 208 A N 0.941 123.798 122.820 0.061 0.000 2.515 208 A HA 0.438 4.759 4.320 0.001 0.000 0.263 208 A C 1.858 179.483 177.584 0.069 0.000 1.096 208 A CA 0.792 52.869 52.037 0.067 0.000 0.769 208 A CB 0.190 19.240 19.000 0.082 0.000 1.040 208 A HN 0.453 nan 8.150 nan 0.000 0.505 209 S N 2.965 118.698 115.700 0.055 0.000 2.381 209 S HA -0.176 4.294 4.470 0.001 0.000 0.230 209 S C 1.562 176.197 174.600 0.059 0.000 1.052 209 S CA 2.304 60.535 58.200 0.052 0.000 1.068 209 S CB -0.416 62.808 63.200 0.040 0.000 0.918 209 S HN 1.327 nan 8.310 nan 0.000 0.448 210 G N -0.432 108.404 108.800 0.060 0.000 3.434 210 G HA2 0.512 4.473 3.960 0.001 0.000 0.258 210 G HA3 0.512 4.473 3.960 0.001 0.000 0.258 210 G C 0.614 175.559 174.900 0.074 0.000 1.128 210 G CA 0.193 45.327 45.100 0.057 0.000 0.792 210 G HN 1.261 nan 8.290 nan 0.000 0.539 211 G N -0.406 108.458 108.800 0.106 0.000 2.705 211 G HA2 0.073 4.034 3.960 0.001 0.000 0.686 211 G HA3 0.073 4.034 3.960 0.001 0.000 0.686 211 G C -0.406 174.586 174.900 0.154 0.000 1.285 211 G CA -0.549 44.645 45.100 0.156 0.000 0.800 211 G HN 0.858 nan 8.290 nan 0.000 0.611 212 L N 1.580 122.927 121.223 0.207 0.000 2.540 212 L HA 0.408 4.749 4.340 0.001 0.000 0.276 212 L C 1.778 178.779 176.870 0.219 0.000 1.212 212 L CA 1.348 56.317 54.840 0.213 0.000 0.893 212 L CB -0.052 42.164 42.059 0.263 0.000 1.138 212 L HN 1.758 nan 8.230 nan 0.000 0.491 213 C N 3.035 122.458 119.300 0.204 0.000 4.400 213 C HA -0.144 4.317 4.460 0.001 0.000 0.275 213 C C 1.458 176.500 174.990 0.086 0.000 1.391 213 C CA 0.622 59.741 59.018 0.169 0.000 1.816 213 C CB -2.749 25.127 27.740 0.226 0.000 1.404 213 C HN 1.827 nan 8.230 nan 0.000 0.754 214 G N -0.393 108.456 108.800 0.081 0.000 2.160 214 G HA2 -0.350 3.611 3.960 0.001 0.000 0.251 214 G HA3 -0.350 3.611 3.960 0.001 0.000 0.251 214 G C 0.558 175.467 174.900 0.015 0.000 1.008 214 G CA 0.495 45.621 45.100 0.044 0.000 0.724 214 G HN 0.983 nan 8.290 nan 0.000 0.514 215 I N -0.306 120.275 120.570 0.019 0.000 2.423 215 I HA -0.001 4.170 4.170 0.001 0.000 0.254 215 I C 2.360 178.406 176.117 -0.119 0.000 1.151 215 I CA 2.052 63.317 61.300 -0.059 0.000 1.421 215 I CB 0.012 37.961 38.000 -0.086 0.000 1.079 215 I HN 0.430 nan 8.210 nan 0.000 0.431 216 A N -0.591 122.190 122.820 -0.065 0.000 2.423 216 A HA 0.227 4.548 4.320 0.001 0.000 0.246 216 A C 1.870 179.443 177.584 -0.017 0.000 1.278 216 A CA -0.294 51.705 52.037 -0.062 0.000 0.903 216 A CB -0.199 18.793 19.000 -0.013 0.000 0.997 216 A HN 0.377 nan 8.150 nan 0.000 0.510 217 M N -0.616 118.978 119.600 -0.011 0.000 2.236 217 M HA 0.022 4.502 4.480 0.001 0.000 0.266 217 M C 0.088 176.387 176.300 -0.002 0.000 1.070 217 M CA 1.268 56.569 55.300 0.001 0.000 1.137 217 M CB 0.134 32.736 32.600 0.004 0.000 1.378 217 M HN 0.331 nan 8.290 nan 0.000 0.426 218 E N 0.212 120.406 120.200 -0.010 0.000 3.935 218 E HA 0.417 4.767 4.350 0.001 0.000 0.226 218 E C -1.157 175.443 176.600 0.000 0.000 1.220 218 E CA -0.440 55.958 56.400 -0.004 0.000 1.226 218 E CB 1.097 30.791 29.700 -0.010 0.000 1.237 218 E HN 0.203 nan 8.360 nan 0.000 0.417 219 A N 1.465 124.290 122.820 0.008 0.000 2.303 219 A HA 0.798 5.118 4.320 0.001 0.000 0.317 219 A C 0.043 177.671 177.584 0.073 0.000 1.149 219 A CA -0.422 51.634 52.037 0.031 0.000 0.822 219 A CB 0.903 19.905 19.000 0.004 0.000 1.131 219 A HN 0.333 nan 8.150 nan 0.000 0.493 220 S N 0.014 115.788 115.700 0.123 0.000 2.570 220 S HA 0.817 5.287 4.470 0.001 0.000 0.270 220 S C -1.039 173.646 174.600 0.141 0.000 1.149 220 S CA -0.649 57.596 58.200 0.074 0.000 0.837 220 S CB 1.043 64.317 63.200 0.123 0.000 1.124 220 S HN 1.618 nan 8.310 nan 0.000 0.465 221 Y N -1.919 118.322 120.300 -0.099 0.000 2.571 221 Y HA 0.873 5.424 4.550 0.001 0.000 0.341 221 Y C -3.353 172.200 175.900 -0.578 0.000 1.076 221 Y CA -2.642 55.289 58.100 -0.283 0.000 1.029 221 Y CB 0.970 39.349 38.460 -0.136 0.000 1.308 221 Y HN 0.551 nan 8.280 nan 0.000 0.461 222 P HA 0.281 nan 4.420 nan 0.000 0.281 222 P C -0.961 176.244 177.300 -0.157 0.000 1.249 222 P CA -0.313 62.468 63.100 -0.533 0.000 0.810 222 P CB 2.455 33.885 31.700 -0.451 0.000 1.008 223 V N 2.923 122.748 119.914 -0.147 0.000 2.459 223 V HA 0.510 4.630 4.120 0.001 0.000 0.295 223 V C 0.264 176.297 176.094 -0.102 0.000 1.029 223 V CA -0.297 61.956 62.300 -0.078 0.000 0.874 223 V CB 1.303 33.077 31.823 -0.081 0.000 0.985 223 V HN 0.598 nan 8.190 nan 0.000 0.438 224 K N 2.267 122.601 120.400 -0.110 0.000 2.553 224 K HA 0.573 4.894 4.320 0.001 0.000 0.250 224 K C 0.139 176.626 176.600 -0.189 0.000 0.953 224 K CA 0.116 56.294 56.287 -0.181 0.000 0.800 224 K CB 2.269 34.648 32.500 -0.202 0.000 1.243 224 K HN 0.832 nan 8.250 nan 0.000 0.435 225 T N -0.318 114.095 114.554 -0.234 0.000 3.358 225 T HA 0.282 4.633 4.350 0.001 0.000 0.263 225 T C -0.239 174.434 174.700 -0.045 0.000 0.998 225 T CA 0.015 62.045 62.100 -0.117 0.000 1.130 225 T CB -0.204 68.643 68.868 -0.036 0.000 1.165 225 T HN 0.560 nan 8.240 nan 0.000 0.426 226 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 226 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 226 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 226 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758