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 2xko_1_A DATA FIRST_RESID 11 DATA SEQUENCE MFRELGSGKL PLQIEQFERG KTIFFPGDPA ERVYLLVKGA VKLSRVYESG DATA SEQUENCE EEITVALLRE NSVFGVLSLL TGQRSDRFYH AVAFTPVQLF SVPIEFMQKA DATA SEQUENCE LIERPELANV MLQGLSSRIL QTEMMIETLA HRDMGSRLVS FLLILCRDFG DATA SEQUENCE IPSPDGITID LKLSHQAIAE AIGSTRVTVT RLLGDLRESK LIAIHKKRIT DATA SEQUENCE VFNPVALSQQ FS 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.346 176.300 0.077 0.000 1.140 11 M CA 0.000 55.337 55.300 0.062 0.000 0.988 11 M CB 0.000 32.634 32.600 0.056 0.000 1.302 12 F N 1.504 121.557 119.950 0.170 0.000 2.333 12 F HA 0.059 4.589 4.527 0.005 0.000 0.300 12 F C 2.061 177.909 175.800 0.080 0.000 1.083 12 F CA 2.130 60.261 58.000 0.218 0.000 1.395 12 F CB -1.253 37.997 39.000 0.417 0.000 1.056 12 F HN 0.653 nan 8.300 nan 0.000 0.529 13 R N 0.536 120.992 120.500 -0.075 0.000 2.371 13 R HA -0.097 4.247 4.340 0.005 0.000 0.226 13 R C 2.044 178.214 176.300 -0.216 0.000 1.132 13 R CA 0.960 56.837 56.100 -0.371 0.000 1.027 13 R CB -1.356 28.781 30.300 -0.272 0.000 0.848 13 R HN 0.695 nan 8.270 nan 0.000 0.479 14 E N 1.585 121.724 120.200 -0.100 0.000 2.301 14 E HA -0.211 4.142 4.350 0.005 0.000 0.202 14 E C 1.752 178.307 176.600 -0.074 0.000 1.017 14 E CA 1.326 57.687 56.400 -0.066 0.000 0.831 14 E CB -0.681 29.006 29.700 -0.022 0.000 0.742 14 E HN 0.460 nan 8.360 nan 0.000 0.491 15 L N -0.520 120.643 121.223 -0.099 0.000 2.093 15 L HA 0.114 4.457 4.340 0.005 0.000 0.208 15 L C 1.867 178.661 176.870 -0.127 0.000 1.085 15 L CA 0.634 55.421 54.840 -0.089 0.000 0.755 15 L CB -0.344 41.676 42.059 -0.065 0.000 0.904 15 L HN 0.485 nan 8.230 nan 0.000 0.435 16 G N -0.992 107.688 108.800 -0.199 0.000 2.606 16 G HA2 0.356 4.319 3.960 0.005 0.000 0.252 16 G HA3 0.356 4.319 3.960 0.005 0.000 0.252 16 G C -0.445 174.374 174.900 -0.136 0.000 1.206 16 G CA 0.384 45.369 45.100 -0.192 0.000 0.861 16 G HN 0.396 nan 8.290 nan 0.000 0.561 17 S N -1.355 114.265 115.700 -0.133 0.000 2.757 17 S HA 0.602 5.075 4.470 0.005 0.000 0.285 17 S C 1.304 175.828 174.600 -0.126 0.000 1.196 17 S CA 0.188 58.324 58.200 -0.107 0.000 0.856 17 S CB 0.971 64.125 63.200 -0.077 0.000 1.212 17 S HN 1.218 nan 8.310 nan 0.000 0.516 18 G N 0.695 109.435 108.800 -0.100 0.000 2.440 18 G HA2 -0.131 3.832 3.960 0.005 0.000 0.218 18 G HA3 -0.131 3.832 3.960 0.005 0.000 0.218 18 G C 0.978 175.795 174.900 -0.138 0.000 1.154 18 G CA 0.932 45.968 45.100 -0.107 0.000 0.767 18 G HN 0.709 nan 8.290 nan 0.000 0.552 19 K N -1.140 119.201 120.400 -0.097 0.000 2.367 19 K HA 0.301 4.625 4.320 0.005 0.000 0.194 19 K C -0.013 176.539 176.600 -0.080 0.000 1.027 19 K CA -0.291 55.959 56.287 -0.061 0.000 1.075 19 K CB 0.461 32.967 32.500 0.009 0.000 0.845 19 K HN 0.202 nan 8.250 nan 0.000 0.529 20 L N 2.592 123.738 121.223 -0.128 0.000 2.599 20 L HA 0.256 4.599 4.340 0.005 0.000 0.241 20 L C -2.607 174.127 176.870 -0.225 0.000 1.207 20 L CA -2.168 52.592 54.840 -0.134 0.000 0.987 20 L CB 0.968 42.981 42.059 -0.077 0.000 1.318 20 L HN -0.178 nan 8.230 nan 0.000 0.458 21 P HA 0.131 nan 4.420 nan 0.000 0.237 21 P C -0.458 176.686 177.300 -0.260 0.000 1.788 21 P CA -0.412 62.471 63.100 -0.361 0.000 1.061 21 P CB -0.156 31.208 31.700 -0.559 0.000 1.967 22 L N -0.391 120.709 121.223 -0.206 0.000 2.466 22 L HA 0.504 4.847 4.340 0.005 0.000 0.257 22 L C 0.183 176.972 176.870 -0.135 0.000 1.189 22 L CA -0.005 54.741 54.840 -0.157 0.000 0.813 22 L CB -0.254 41.700 42.059 -0.176 0.000 1.118 22 L HN 0.099 nan 8.230 nan 0.000 0.471 23 Q N 0.972 120.744 119.800 -0.047 0.000 2.359 23 Q HA 0.636 4.979 4.340 0.005 0.000 0.274 23 Q C -1.255 174.827 176.000 0.137 0.000 1.074 23 Q CA -0.612 55.196 55.803 0.009 0.000 0.810 23 Q CB 2.783 31.529 28.738 0.013 0.000 1.342 23 Q HN 0.620 nan 8.270 nan 0.000 0.427 24 I N 2.073 122.739 120.570 0.160 0.000 2.395 24 I HA 0.217 4.391 4.170 0.005 0.000 0.289 24 I C -0.042 176.158 176.117 0.139 0.000 1.023 24 I CA -0.021 61.435 61.300 0.259 0.000 1.350 24 I CB 0.721 38.855 38.000 0.224 0.000 1.409 24 I HN 0.481 nan 8.210 nan 0.000 0.507 25 E N 6.290 126.579 120.200 0.149 0.000 2.266 25 E HA 0.520 4.873 4.350 0.005 0.000 0.268 25 E C -1.353 175.215 176.600 -0.054 0.000 0.879 25 E CA -0.931 55.466 56.400 -0.005 0.000 0.762 25 E CB 2.416 32.179 29.700 0.104 0.000 1.199 25 E HN 0.513 nan 8.360 nan 0.000 0.422 26 Q N 1.283 120.895 119.800 -0.313 0.000 2.413 26 Q HA 0.637 4.981 4.340 0.005 0.000 0.276 26 Q C -1.251 174.412 176.000 -0.562 0.000 1.099 26 Q CA -0.752 54.927 55.803 -0.207 0.000 0.814 26 Q CB 2.169 30.850 28.738 -0.094 0.000 1.379 26 Q HN 0.380 nan 8.270 nan 0.000 0.436 27 F N 0.109 120.061 119.950 0.004 0.000 2.574 27 F HA 0.306 4.836 4.527 0.005 0.000 0.313 27 F C -0.087 175.698 175.800 -0.027 0.000 1.130 27 F CA -1.023 56.969 58.000 -0.013 0.000 0.936 27 F CB 1.901 40.881 39.000 -0.034 0.000 1.219 27 F HN 0.411 nan 8.300 nan 0.000 0.445 28 E N 1.523 121.798 120.200 0.125 0.000 2.408 28 E HA 0.173 4.526 4.350 0.005 0.000 0.259 28 E C 0.120 176.747 176.600 0.045 0.000 1.110 28 E CA -0.719 55.717 56.400 0.058 0.000 0.929 28 E CB 0.630 30.348 29.700 0.030 0.000 0.971 28 E HN 0.411 nan 8.360 nan 0.000 0.438 29 R N 0.825 121.319 120.500 -0.010 0.000 2.566 29 R HA -0.071 4.272 4.340 0.005 0.000 0.273 29 R C 0.767 177.031 176.300 -0.059 0.000 0.981 29 R CA 1.337 57.399 56.100 -0.063 0.000 1.091 29 R CB -0.227 30.009 30.300 -0.106 0.000 0.924 29 R HN 0.841 nan 8.270 nan 0.000 0.411 30 G N 2.634 111.379 108.800 -0.090 0.000 2.184 30 G HA2 -0.295 3.668 3.960 0.005 0.000 0.264 30 G HA3 -0.295 3.668 3.960 0.005 0.000 0.264 30 G C -0.097 174.773 174.900 -0.051 0.000 0.975 30 G CA 0.625 45.679 45.100 -0.076 0.000 0.642 30 G HN 0.525 nan 8.290 nan 0.000 0.536 31 K N 1.222 121.604 120.400 -0.031 0.000 2.185 31 K HA 0.621 4.944 4.320 0.005 0.000 0.271 31 K C 0.597 177.102 176.600 -0.159 0.000 1.013 31 K CA 0.074 56.366 56.287 0.007 0.000 0.943 31 K CB 0.716 33.314 32.500 0.162 0.000 0.998 31 K HN 0.070 nan 8.250 nan 0.000 0.468 32 T N 3.568 118.010 114.554 -0.186 0.000 2.817 32 T HA 0.254 4.607 4.350 0.005 0.000 0.293 32 T C 1.435 175.827 174.700 -0.513 0.000 0.964 32 T CA -0.229 61.596 62.100 -0.458 0.000 1.085 32 T CB 0.380 68.820 68.868 -0.714 0.000 0.921 32 T HN 0.425 nan 8.240 nan 0.000 0.502 33 I N 1.928 122.051 120.570 -0.744 0.000 2.628 33 I HA 0.205 4.378 4.170 0.005 0.000 0.255 33 I C -0.021 175.903 176.117 -0.322 0.000 1.119 33 I CA 0.482 61.314 61.300 -0.779 0.000 1.448 33 I CB 0.280 37.663 38.000 -1.027 0.000 1.133 33 I HN 0.586 nan 8.210 nan 0.000 0.438 34 F N -1.415 118.369 119.950 -0.277 0.000 2.619 34 F HA 0.618 5.148 4.527 0.004 0.000 0.308 34 F C -1.232 174.521 175.800 -0.079 0.000 1.097 34 F CA -2.001 55.931 58.000 -0.114 0.000 0.953 34 F CB 0.264 39.271 39.000 0.011 0.000 1.287 34 F HN -0.326 nan 8.300 nan 0.000 0.446 35 F N 1.087 121.266 119.950 0.383 0.000 2.403 35 F HA 0.708 5.238 4.527 0.006 0.000 0.326 35 F C -2.180 173.744 175.800 0.206 0.000 1.081 35 F CA -2.576 55.566 58.000 0.237 0.000 1.041 35 F CB 0.996 40.041 39.000 0.075 0.000 1.234 35 F HN 0.230 nan 8.300 nan 0.000 0.503 36 P HA 0.169 nan 4.420 nan 0.000 0.265 36 P C 0.562 177.952 177.300 0.150 0.000 1.193 36 P CA 1.222 64.441 63.100 0.199 0.000 0.765 36 P CB 0.504 32.294 31.700 0.151 0.000 0.823 37 G N 1.925 110.787 108.800 0.102 0.000 2.254 37 G HA2 -0.179 3.784 3.960 0.005 0.000 0.225 37 G HA3 -0.179 3.784 3.960 0.005 0.000 0.225 37 G C -0.078 174.864 174.900 0.070 0.000 1.003 37 G CA -0.358 44.785 45.100 0.071 0.000 0.622 37 G HN 0.500 nan 8.290 nan 0.000 0.507 38 D N 2.704 123.167 120.400 0.106 0.000 2.414 38 D HA 0.466 5.109 4.640 0.005 0.000 0.242 38 D C -2.075 174.235 176.300 0.017 0.000 1.129 38 D CA -1.005 53.054 54.000 0.098 0.000 0.885 38 D CB 0.771 41.675 40.800 0.173 0.000 1.198 38 D HN 0.126 nan 8.370 nan 0.000 0.437 39 P HA 0.077 nan 4.420 nan 0.000 0.265 39 P C -0.712 176.551 177.300 -0.060 0.000 1.193 39 P CA -0.077 63.014 63.100 -0.015 0.000 0.765 39 P CB 0.479 32.182 31.700 0.004 0.000 0.823 40 A N 3.488 126.252 122.820 -0.094 0.000 3.091 40 A HA 0.072 4.395 4.320 0.005 0.000 0.264 40 A C 1.224 178.752 177.584 -0.092 0.000 1.673 40 A CA -0.036 51.914 52.037 -0.144 0.000 1.362 40 A CB -1.013 17.889 19.000 -0.164 0.000 1.137 40 A HN 0.532 nan 8.150 nan 0.000 0.617 41 E N 0.497 120.659 120.200 -0.063 0.000 2.112 41 E HA -0.043 4.310 4.350 0.005 0.000 0.190 41 E C 0.576 177.131 176.600 -0.075 0.000 0.979 41 E CA 0.685 57.055 56.400 -0.050 0.000 0.814 41 E CB 0.189 29.880 29.700 -0.015 0.000 0.762 41 E HN 0.641 nan 8.360 nan 0.000 0.460 42 R N 0.470 120.906 120.500 -0.105 0.000 2.787 42 R HA 0.472 4.815 4.340 0.005 0.000 0.271 42 R C -0.812 175.320 176.300 -0.281 0.000 0.993 42 R CA -0.689 55.266 56.100 -0.242 0.000 0.993 42 R CB 2.155 32.190 30.300 -0.442 0.000 1.155 42 R HN -0.139 nan 8.270 nan 0.000 0.486 43 V N 1.481 121.200 119.914 -0.325 0.000 2.732 43 V HA 0.459 4.582 4.120 0.005 0.000 0.310 43 V C -0.938 174.876 176.094 -0.467 0.000 1.053 43 V CA -0.822 61.335 62.300 -0.238 0.000 0.957 43 V CB 1.217 32.979 31.823 -0.102 0.000 1.018 43 V HN 0.582 nan 8.190 nan 0.000 0.452 44 Y N 2.634 122.751 120.300 -0.306 0.000 2.499 44 Y HA 0.716 5.268 4.550 0.004 0.000 0.347 44 Y C -0.457 175.294 175.900 -0.248 0.000 0.987 44 Y CA -0.899 56.951 58.100 -0.416 0.000 1.044 44 Y CB 2.078 39.871 38.460 -1.111 0.000 1.245 44 Y HN 0.505 nan 8.280 nan 0.000 0.461 45 L N 4.275 125.553 121.223 0.091 0.000 2.316 45 L HA 0.514 4.857 4.340 0.005 0.000 0.280 45 L C -1.424 175.526 176.870 0.133 0.000 1.006 45 L CA -0.818 54.102 54.840 0.134 0.000 0.836 45 L CB 0.916 43.069 42.059 0.156 0.000 1.221 45 L HN 0.623 nan 8.230 nan 0.000 0.418 46 L N 5.969 127.333 121.223 0.235 0.000 2.477 46 L HA 0.209 4.552 4.340 0.005 0.000 0.272 46 L C 0.426 177.300 176.870 0.006 0.000 1.157 46 L CA 0.684 55.632 54.840 0.180 0.000 0.889 46 L CB 1.175 43.357 42.059 0.205 0.000 1.158 46 L HN 0.643 nan 8.230 nan 0.000 0.473 47 V N 4.200 124.052 119.914 -0.103 0.000 2.521 47 V HA 0.146 4.270 4.120 0.005 0.000 0.239 47 V C 0.527 176.571 176.094 -0.083 0.000 1.053 47 V CA 1.021 63.209 62.300 -0.188 0.000 1.073 47 V CB -0.393 31.161 31.823 -0.448 0.000 0.746 47 V HN 0.886 nan 8.190 nan 0.000 0.476 48 K N -0.477 119.895 120.400 -0.047 0.000 2.501 48 K HA 0.613 4.936 4.320 0.005 0.000 0.252 48 K C -0.287 176.329 176.600 0.028 0.000 0.934 48 K CA 0.238 56.523 56.287 -0.003 0.000 0.797 48 K CB 2.236 34.732 32.500 -0.007 0.000 1.270 48 K HN 0.470 nan 8.250 nan 0.000 0.431 49 G N 0.916 109.749 108.800 0.055 0.000 2.466 49 G HA2 0.283 4.247 3.960 0.005 0.000 0.316 49 G HA3 0.283 4.247 3.960 0.005 0.000 0.316 49 G C -1.377 173.593 174.900 0.118 0.000 1.270 49 G CA -0.503 44.640 45.100 0.071 0.000 0.982 49 G HN 1.154 nan 8.290 nan 0.000 0.506 50 A N -1.198 121.674 122.820 0.087 0.000 2.359 50 A HA 0.804 5.127 4.320 0.005 0.000 0.303 50 A C -0.521 177.039 177.584 -0.041 0.000 1.066 50 A CA -0.149 51.943 52.037 0.091 0.000 0.730 50 A CB 2.037 21.057 19.000 0.032 0.000 1.211 50 A HN 1.867 nan 8.150 nan 0.000 0.439 51 V N 2.724 122.526 119.914 -0.187 0.000 2.435 51 V HA 0.405 4.529 4.120 0.005 0.000 0.290 51 V C 0.207 176.049 176.094 -0.421 0.000 1.030 51 V CA -0.590 61.476 62.300 -0.390 0.000 0.881 51 V CB 1.726 33.115 31.823 -0.724 0.000 0.983 51 V HN 0.886 nan 8.190 nan 0.000 0.445 52 K N 5.322 125.476 120.400 -0.410 0.000 2.211 52 K HA 0.603 4.927 4.320 0.005 0.000 0.275 52 K C -1.216 175.121 176.600 -0.440 0.000 1.024 52 K CA -0.515 55.519 56.287 -0.423 0.000 0.887 52 K CB 0.822 33.092 32.500 -0.383 0.000 1.084 52 K HN 0.601 nan 8.250 nan 0.000 0.463 53 L N 3.878 124.868 121.223 -0.389 0.000 2.296 53 L HA 0.393 4.736 4.340 0.005 0.000 0.286 53 L C -0.202 176.484 176.870 -0.307 0.000 1.023 53 L CA -0.576 54.060 54.840 -0.340 0.000 0.812 53 L CB 1.634 43.513 42.059 -0.301 0.000 1.223 53 L HN 0.792 nan 8.230 nan 0.000 0.421 54 S N 2.525 118.099 115.700 -0.210 0.000 2.627 54 S HA 0.754 5.227 4.470 0.005 0.000 0.283 54 S C -0.930 173.650 174.600 -0.033 0.000 1.127 54 S CA -1.047 57.062 58.200 -0.152 0.000 0.863 54 S CB 2.622 65.781 63.200 -0.067 0.000 1.121 54 S HN 0.582 nan 8.310 nan 0.000 0.479 55 R N 0.959 121.428 120.500 -0.051 0.000 2.393 55 R HA 0.688 5.031 4.340 0.005 0.000 0.310 55 R C -1.553 174.622 176.300 -0.209 0.000 0.968 55 R CA -0.498 55.589 56.100 -0.022 0.000 0.867 55 R CB 1.200 31.453 30.300 -0.078 0.000 1.124 55 R HN 0.642 nan 8.270 nan 0.000 0.450 56 V N 5.940 125.758 119.914 -0.160 0.000 2.427 56 V HA 0.410 4.533 4.120 0.005 0.000 0.286 56 V C -0.562 175.382 176.094 -0.249 0.000 1.034 56 V CA -0.582 61.638 62.300 -0.133 0.000 0.893 56 V CB 0.778 32.594 31.823 -0.011 0.000 0.982 56 V HN 0.655 nan 8.190 nan 0.000 0.452 57 Y N 1.317 121.659 120.300 0.070 0.000 2.545 57 Y HA 0.404 4.957 4.550 0.005 0.000 0.324 57 Y C 1.501 177.424 175.900 0.039 0.000 1.220 57 Y CA -0.883 57.249 58.100 0.053 0.000 1.290 57 Y CB 0.769 39.255 38.460 0.043 0.000 1.355 57 Y HN 0.490 nan 8.280 nan 0.000 0.516 58 E N -0.002 120.323 120.200 0.207 0.000 2.204 58 E HA -0.140 4.213 4.350 0.005 0.000 0.194 58 E C 2.026 178.681 176.600 0.091 0.000 0.989 58 E CA 1.434 57.901 56.400 0.111 0.000 0.824 58 E CB -0.451 29.299 29.700 0.085 0.000 0.756 58 E HN 0.710 nan 8.360 nan 0.000 0.477 59 S N -0.476 115.288 115.700 0.106 0.000 2.419 59 S HA -0.097 4.376 4.470 0.005 0.000 0.235 59 S C 1.811 176.455 174.600 0.074 0.000 1.019 59 S CA 1.288 59.533 58.200 0.075 0.000 0.982 59 S CB -0.346 62.895 63.200 0.068 0.000 0.789 59 S HN 0.366 nan 8.310 nan 0.000 0.490 60 G N 0.617 109.473 108.800 0.094 0.000 2.175 60 G HA2 -0.240 3.723 3.960 0.005 0.000 0.244 60 G HA3 -0.240 3.723 3.960 0.005 0.000 0.244 60 G C -0.228 174.732 174.900 0.100 0.000 0.982 60 G CA 0.100 45.248 45.100 0.080 0.000 0.641 60 G HN 0.612 nan 8.290 nan 0.000 0.527 61 E N 0.760 121.041 120.200 0.134 0.000 2.376 61 E HA 0.402 4.755 4.350 0.005 0.000 0.266 61 E C 0.061 176.785 176.600 0.208 0.000 1.009 61 E CA 0.221 56.715 56.400 0.156 0.000 0.902 61 E CB 0.852 30.641 29.700 0.149 0.000 0.972 61 E HN 0.477 nan 8.360 nan 0.000 0.439 62 E N 2.645 122.932 120.200 0.145 0.000 2.199 62 E HA 0.324 4.677 4.350 0.005 0.000 0.269 62 E C -1.107 175.555 176.600 0.103 0.000 0.899 62 E CA -0.707 55.757 56.400 0.106 0.000 0.772 62 E CB 0.929 30.676 29.700 0.079 0.000 1.155 62 E HN 0.240 nan 8.360 nan 0.000 0.408 63 I N 3.109 123.728 120.570 0.081 0.000 2.406 63 I HA 0.212 4.385 4.170 0.005 0.000 0.290 63 I C -0.198 175.891 176.117 -0.047 0.000 0.999 63 I CA -0.601 60.732 61.300 0.055 0.000 1.124 63 I CB 1.672 39.775 38.000 0.171 0.000 1.289 63 I HN 0.507 nan 8.210 nan 0.000 0.441 64 T N 5.972 120.470 114.554 -0.093 0.000 2.761 64 T HA 0.250 4.603 4.350 0.005 0.000 0.296 64 T C 1.312 175.905 174.700 -0.177 0.000 0.934 64 T CA -0.128 61.877 62.100 -0.159 0.000 1.091 64 T CB 1.583 70.341 68.868 -0.184 0.000 0.896 64 T HN 0.362 nan 8.240 nan 0.000 0.515 65 V N 2.204 121.970 119.914 -0.245 0.000 3.125 65 V HA 0.454 4.577 4.120 0.005 0.000 0.249 65 V C 0.823 176.799 176.094 -0.196 0.000 1.113 65 V CA 0.878 63.022 62.300 -0.260 0.000 1.106 65 V CB 0.050 31.560 31.823 -0.521 0.000 0.768 65 V HN 1.020 nan 8.190 nan 0.000 0.468 66 A N -0.393 122.302 122.820 -0.208 0.000 2.589 66 A HA 0.671 4.994 4.320 0.005 0.000 0.296 66 A C -1.591 175.881 177.584 -0.188 0.000 1.062 66 A CA -0.289 51.658 52.037 -0.151 0.000 0.686 66 A CB 1.482 20.398 19.000 -0.140 0.000 1.282 66 A HN 0.059 nan 8.150 nan 0.000 0.404 67 L N 3.121 124.275 121.223 -0.114 0.000 2.353 67 L HA 0.491 4.834 4.340 0.005 0.000 0.270 67 L C -1.322 175.559 176.870 0.018 0.000 1.003 67 L CA -0.496 54.267 54.840 -0.129 0.000 0.862 67 L CB 0.802 42.807 42.059 -0.090 0.000 1.221 67 L HN 0.717 nan 8.230 nan 0.000 0.430 68 L N 4.785 125.973 121.223 -0.060 0.000 2.334 68 L HA 0.514 4.857 4.340 0.005 0.000 0.277 68 L C 0.381 177.297 176.870 0.077 0.000 1.075 68 L CA -0.619 54.192 54.840 -0.049 0.000 0.804 68 L CB 1.523 43.456 42.059 -0.209 0.000 1.174 68 L HN 0.635 nan 8.230 nan 0.000 0.438 69 R N 1.147 121.617 120.500 -0.050 0.000 2.700 69 R HA 0.408 4.751 4.340 0.005 0.000 0.253 69 R C -0.463 175.811 176.300 -0.044 0.000 1.091 69 R CA -0.928 55.104 56.100 -0.114 0.000 1.104 69 R CB 0.649 30.650 30.300 -0.499 0.000 1.202 69 R HN 0.641 nan 8.270 nan 0.000 0.532 70 E N 1.030 121.211 120.200 -0.032 0.000 2.467 70 E HA -0.137 4.216 4.350 0.005 0.000 0.264 70 E C -0.632 175.956 176.600 -0.020 0.000 1.020 70 E CA -0.260 56.132 56.400 -0.013 0.000 0.945 70 E CB 0.062 29.752 29.700 -0.016 0.000 0.942 70 E HN 0.711 nan 8.360 nan 0.000 0.449 71 N N 0.163 118.866 118.700 0.004 0.000 2.741 71 N HA -0.164 4.579 4.740 0.005 0.000 0.250 71 N C -1.212 174.325 175.510 0.046 0.000 1.115 71 N CA 1.266 54.330 53.050 0.023 0.000 0.724 71 N CB -1.722 36.770 38.487 0.008 0.000 1.090 71 N HN 0.446 nan 8.380 nan 0.000 0.558 72 S N 0.226 115.971 115.700 0.075 0.000 2.499 72 S HA 0.479 4.952 4.470 0.005 0.000 0.279 72 S C 0.697 175.428 174.600 0.218 0.000 1.219 72 S CA -0.705 57.565 58.200 0.116 0.000 1.062 72 S CB 2.458 65.712 63.200 0.091 0.000 0.978 72 S HN 0.093 nan 8.310 nan 0.000 0.489 73 V N 5.380 125.407 119.914 0.188 0.000 2.498 73 V HA 0.547 4.670 4.120 0.005 0.000 0.279 73 V C -0.224 176.059 176.094 0.314 0.000 1.048 73 V CA -0.113 62.306 62.300 0.199 0.000 0.967 73 V CB -0.196 31.699 31.823 0.121 0.000 0.988 73 V HN 0.795 nan 8.190 nan 0.000 0.473 74 F N 1.019 121.065 119.950 0.160 0.000 2.754 74 F HA 0.860 5.390 4.527 0.004 0.000 0.320 74 F C 0.621 176.609 175.800 0.314 0.000 1.156 74 F CA -0.699 57.407 58.000 0.176 0.000 0.950 74 F CB 1.380 40.437 39.000 0.095 0.000 1.388 74 F HN 0.766 nan 8.300 nan 0.000 0.485 75 G N 0.338 109.392 108.800 0.424 0.000 2.160 75 G HA2 -0.174 3.789 3.960 0.005 0.000 0.244 75 G HA3 -0.174 3.789 3.960 0.005 0.000 0.244 75 G C 0.499 175.464 174.900 0.109 0.000 1.022 75 G CA 0.615 45.888 45.100 0.288 0.000 0.741 75 G HN 1.895 nan 8.290 nan 0.000 0.508 76 V N -2.039 117.953 119.914 0.131 0.000 2.867 76 V HA -0.011 4.112 4.120 0.005 0.000 0.260 76 V C 2.585 178.700 176.094 0.035 0.000 1.099 76 V CA 2.029 64.376 62.300 0.078 0.000 1.122 76 V CB -0.475 31.410 31.823 0.103 0.000 0.708 76 V HN 0.809 nan 8.190 nan 0.000 0.490 77 L N 2.783 124.005 121.223 -0.001 0.000 2.081 77 L HA -0.194 4.149 4.340 0.005 0.000 0.212 77 L C 2.777 179.625 176.870 -0.037 0.000 1.080 77 L CA 2.573 57.395 54.840 -0.031 0.000 0.754 77 L CB -0.905 41.070 42.059 -0.139 0.000 0.893 77 L HN 0.666 nan 8.230 nan 0.000 0.433 78 S N -0.869 114.796 115.700 -0.058 0.000 2.387 78 S HA -0.227 4.246 4.470 0.005 0.000 0.230 78 S C 1.857 176.438 174.600 -0.032 0.000 1.035 78 S CA 1.618 59.784 58.200 -0.056 0.000 1.014 78 S CB -1.056 62.103 63.200 -0.069 0.000 0.836 78 S HN 0.441 nan 8.310 nan 0.000 0.466 79 L N 0.548 121.763 121.223 -0.012 0.000 2.456 79 L HA 0.201 4.544 4.340 0.005 0.000 0.224 79 L C 2.178 179.049 176.870 0.002 0.000 1.148 79 L CA 0.969 55.808 54.840 -0.003 0.000 0.825 79 L CB -0.564 41.502 42.059 0.012 0.000 0.937 79 L HN 0.340 nan 8.230 nan 0.000 0.450 80 L N -1.974 119.253 121.223 0.005 0.000 2.362 80 L HA 0.053 4.396 4.340 0.005 0.000 0.204 80 L C 2.126 178.998 176.870 0.003 0.000 1.060 80 L CA 1.155 56.002 54.840 0.011 0.000 0.827 80 L CB -0.229 41.846 42.059 0.028 0.000 1.027 80 L HN 0.365 nan 8.230 nan 0.000 0.474 81 T N -4.277 110.274 114.554 -0.004 0.000 2.964 81 T HA 0.437 4.790 4.350 0.005 0.000 0.249 81 T C 1.074 175.759 174.700 -0.024 0.000 1.000 81 T CA 0.383 62.477 62.100 -0.009 0.000 0.992 81 T CB 0.754 69.622 68.868 0.000 0.000 1.087 81 T HN 0.361 nan 8.240 nan 0.000 0.489 82 G N 2.026 110.805 108.800 -0.035 0.000 2.698 82 G HA2 -0.337 3.626 3.960 0.005 0.000 0.233 82 G HA3 -0.337 3.626 3.960 0.005 0.000 0.233 82 G C 0.546 175.415 174.900 -0.050 0.000 1.352 82 G CA 0.338 45.409 45.100 -0.048 0.000 0.879 82 G HN 0.640 nan 8.290 nan 0.000 0.567 83 Q N 0.098 119.867 119.800 -0.052 0.000 2.376 83 Q HA -0.145 4.198 4.340 0.005 0.000 0.211 83 Q C 2.498 178.479 176.000 -0.031 0.000 0.986 83 Q CA 1.983 57.760 55.803 -0.044 0.000 0.886 83 Q CB -0.156 28.556 28.738 -0.044 0.000 0.927 83 Q HN 0.710 nan 8.270 nan 0.000 0.457 84 R N 0.183 120.665 120.500 -0.029 0.000 2.066 84 R HA 0.047 4.390 4.340 0.005 0.000 0.232 84 R C 0.994 177.286 176.300 -0.012 0.000 1.131 84 R CA 0.875 56.964 56.100 -0.018 0.000 0.955 84 R CB -0.199 30.090 30.300 -0.017 0.000 0.851 84 R HN 0.055 nan 8.270 nan 0.000 0.432 85 S N 0.813 116.505 115.700 -0.013 0.000 2.645 85 S HA 0.136 4.609 4.470 0.005 0.000 0.266 85 S C -0.235 174.357 174.600 -0.013 0.000 1.258 85 S CA -0.585 57.615 58.200 -0.000 0.000 0.990 85 S CB 0.890 64.099 63.200 0.014 0.000 0.967 85 S HN 0.090 nan 8.310 nan 0.000 0.556 86 D N 1.038 121.444 120.400 0.010 0.000 2.198 86 D HA 0.306 4.949 4.640 0.005 0.000 0.247 86 D C -0.059 176.219 176.300 -0.037 0.000 1.010 86 D CA -0.628 53.371 54.000 -0.003 0.000 0.880 86 D CB 0.750 41.569 40.800 0.033 0.000 1.209 86 D HN 0.201 nan 8.370 nan 0.000 0.451 87 R N 1.033 121.453 120.500 -0.132 0.000 2.643 87 R HA 0.145 4.488 4.340 0.005 0.000 0.270 87 R C 0.625 176.841 176.300 -0.141 0.000 1.061 87 R CA 0.062 55.978 56.100 -0.306 0.000 1.107 87 R CB 0.053 30.184 30.300 -0.282 0.000 0.999 87 R HN 0.563 nan 8.270 nan 0.000 0.460 88 F N -1.612 118.252 119.950 -0.142 0.000 2.728 88 F HA 0.354 4.883 4.527 0.004 0.000 0.314 88 F C -0.308 175.444 175.800 -0.079 0.000 1.094 88 F CA -1.007 56.901 58.000 -0.154 0.000 1.217 88 F CB 0.094 38.938 39.000 -0.260 0.000 1.056 88 F HN 0.133 nan 8.300 nan 0.000 0.577 89 Y N 1.075 121.372 120.300 -0.004 0.000 2.420 89 Y HA 0.354 4.907 4.550 0.004 0.000 0.334 89 Y C 0.121 176.192 175.900 0.284 0.000 1.094 89 Y CA -2.290 55.895 58.100 0.141 0.000 1.126 89 Y CB 0.268 38.789 38.460 0.102 0.000 1.217 89 Y HN 0.068 nan 8.280 nan 0.000 0.462 90 H N 1.491 120.703 119.070 0.238 0.000 2.668 90 H HA 0.609 5.168 4.556 0.005 0.000 0.303 90 H C -0.874 174.338 175.328 -0.194 0.000 1.074 90 H CA -0.670 55.406 56.048 0.046 0.000 1.406 90 H CB 0.603 30.376 29.762 0.019 0.000 1.442 90 H HN 0.823 nan 8.280 nan 0.000 0.482 91 A N 5.848 128.320 122.820 -0.580 0.000 2.249 91 A HA 0.429 4.752 4.320 0.005 0.000 0.314 91 A C -0.418 176.593 177.584 -0.956 0.000 1.290 91 A CA -0.549 50.901 52.037 -0.979 0.000 0.893 91 A CB 0.292 18.233 19.000 -1.764 0.000 1.165 91 A HN 0.544 nan 8.150 nan 0.000 0.530 92 V N 0.245 119.669 119.914 -0.815 0.000 2.823 92 V HA 0.891 5.014 4.120 0.005 0.000 0.312 92 V C 0.193 176.010 176.094 -0.462 0.000 1.072 92 V CA -0.525 61.369 62.300 -0.676 0.000 0.937 92 V CB 1.501 32.950 31.823 -0.623 0.000 1.013 92 V HN 1.519 nan 8.190 nan 0.000 0.430 93 A N 3.421 126.015 122.820 -0.378 0.000 2.410 93 A HA 0.485 4.808 4.320 0.005 0.000 0.292 93 A C 0.397 177.921 177.584 -0.100 0.000 1.232 93 A CA -0.201 51.703 52.037 -0.223 0.000 0.893 93 A CB -0.538 18.378 19.000 -0.140 0.000 1.131 93 A HN 1.187 nan 8.150 nan 0.000 0.530 94 F N 3.015 122.822 119.950 -0.237 0.000 2.187 94 F HA -0.023 4.507 4.527 0.006 0.000 0.295 94 F C 1.732 177.435 175.800 -0.160 0.000 1.091 94 F CA 1.785 59.661 58.000 -0.207 0.000 1.308 94 F CB 0.267 39.125 39.000 -0.237 0.000 1.030 94 F HN 0.574 nan 8.300 nan 0.000 0.487 95 T N -1.833 112.679 114.554 -0.071 0.000 2.937 95 T HA 0.465 4.818 4.350 0.005 0.000 0.283 95 T C -2.706 171.961 174.700 -0.054 0.000 1.012 95 T CA -2.390 59.641 62.100 -0.116 0.000 0.997 95 T CB 1.248 70.079 68.868 -0.062 0.000 1.136 95 T HN -0.283 nan 8.240 nan 0.000 0.551 96 P HA 0.290 nan 4.420 nan 0.000 0.264 96 P C -1.039 176.282 177.300 0.035 0.000 1.179 96 P CA -0.172 62.934 63.100 0.010 0.000 0.763 96 P CB 0.354 32.054 31.700 0.001 0.000 0.806 97 V N 4.199 124.165 119.914 0.087 0.000 2.841 97 V HA 0.331 4.455 4.120 0.005 0.000 0.310 97 V C -0.348 175.838 176.094 0.152 0.000 1.090 97 V CA -0.478 61.886 62.300 0.107 0.000 0.930 97 V CB 2.219 34.098 31.823 0.094 0.000 1.014 97 V HN 0.453 nan 8.190 nan 0.000 0.425 98 Q N 4.926 124.782 119.800 0.092 0.000 2.356 98 Q HA 0.799 5.143 4.340 0.005 0.000 0.270 98 Q C -1.383 174.626 176.000 0.015 0.000 1.058 98 Q CA -0.623 55.217 55.803 0.062 0.000 0.802 98 Q CB 2.896 31.630 28.738 -0.006 0.000 1.303 98 Q HN 0.653 nan 8.270 nan 0.000 0.444 99 L N -1.725 119.526 121.223 0.047 0.000 2.600 99 L HA 0.638 4.981 4.340 0.005 0.000 0.257 99 L C -1.735 175.174 176.870 0.064 0.000 1.048 99 L CA -0.899 53.930 54.840 -0.019 0.000 0.869 99 L CB 1.211 43.400 42.059 0.217 0.000 1.482 99 L HN 0.451 nan 8.230 nan 0.000 0.408 100 F N 0.231 120.265 119.950 0.139 0.000 2.443 100 F HA 0.720 5.249 4.527 0.004 0.000 0.335 100 F C 0.626 176.442 175.800 0.027 0.000 1.104 100 F CA -0.809 57.233 58.000 0.070 0.000 1.013 100 F CB 1.981 41.001 39.000 0.032 0.000 1.136 100 F HN 0.474 nan 8.300 nan 0.000 0.470 101 S N 1.498 117.301 115.700 0.170 0.000 2.537 101 S HA 0.790 5.264 4.470 0.005 0.000 0.301 101 S C -1.191 173.357 174.600 -0.087 0.000 1.092 101 S CA -0.698 57.440 58.200 -0.103 0.000 1.048 101 S CB 2.151 65.309 63.200 -0.071 0.000 1.053 101 S HN 0.476 nan 8.310 nan 0.000 0.501 102 V N 4.502 124.320 119.914 -0.160 0.000 2.777 102 V HA 0.515 4.638 4.120 0.005 0.000 0.306 102 V C -2.764 173.309 176.094 -0.036 0.000 1.112 102 V CA -2.297 59.968 62.300 -0.058 0.000 0.917 102 V CB 2.426 34.239 31.823 -0.017 0.000 1.018 102 V HN 0.633 nan 8.190 nan 0.000 0.426 103 P HA 0.219 nan 4.420 nan 0.000 0.268 103 P C 0.874 178.209 177.300 0.057 0.000 1.204 103 P CA 0.235 63.380 63.100 0.075 0.000 0.768 103 P CB 0.665 32.472 31.700 0.178 0.000 0.842 104 I N 3.062 123.607 120.570 -0.042 0.000 2.676 104 I HA -0.183 3.990 4.170 0.005 0.000 0.259 104 I C 1.890 177.962 176.117 -0.075 0.000 1.194 104 I CA 1.149 62.422 61.300 -0.045 0.000 1.473 104 I CB -0.110 37.855 38.000 -0.058 0.000 1.096 104 I HN 0.484 nan 8.210 nan 0.000 0.443 105 E N 0.383 120.474 120.200 -0.182 0.000 2.204 105 E HA -0.263 4.091 4.350 0.005 0.000 0.195 105 E C 1.746 178.195 176.600 -0.252 0.000 0.990 105 E CA 1.295 57.537 56.400 -0.263 0.000 0.821 105 E CB -0.687 28.771 29.700 -0.403 0.000 0.750 105 E HN 0.414 nan 8.360 nan 0.000 0.477 106 F N 0.881 120.809 119.950 -0.035 0.000 2.699 106 F HA 0.076 4.605 4.527 0.004 0.000 0.298 106 F C 2.272 178.054 175.800 -0.031 0.000 1.154 106 F CA 0.603 58.583 58.000 -0.034 0.000 1.457 106 F CB -0.221 38.754 39.000 -0.040 0.000 1.106 106 F HN -0.018 nan 8.300 nan 0.000 0.585 107 M N -0.489 119.168 119.600 0.095 0.000 2.156 107 M HA -0.204 4.279 4.480 0.005 0.000 0.264 107 M C 2.404 178.727 176.300 0.037 0.000 1.067 107 M CA 1.347 56.681 55.300 0.056 0.000 1.131 107 M CB -1.003 31.613 32.600 0.026 0.000 1.368 107 M HN 0.267 nan 8.290 nan 0.000 0.416 108 Q N 1.116 120.927 119.800 0.019 0.000 1.998 108 Q HA -0.249 4.095 4.340 0.005 0.000 0.209 108 Q C 1.842 177.856 176.000 0.023 0.000 1.002 108 Q CA 2.020 57.830 55.803 0.012 0.000 0.858 108 Q CB -0.142 28.594 28.738 -0.003 0.000 0.932 108 Q HN 0.434 nan 8.270 nan 0.000 0.416 109 K N -0.402 120.020 120.400 0.036 0.000 2.211 109 K HA -0.076 4.248 4.320 0.005 0.000 0.203 109 K C 2.046 178.669 176.600 0.039 0.000 1.050 109 K CA 0.674 56.985 56.287 0.040 0.000 0.945 109 K CB -0.077 32.458 32.500 0.058 0.000 0.732 109 K HN 0.311 nan 8.250 nan 0.000 0.451 110 A N 1.780 124.630 122.820 0.049 0.000 1.845 110 A HA -0.163 4.160 4.320 0.005 0.000 0.215 110 A C 2.094 179.689 177.584 0.018 0.000 1.195 110 A CA 1.250 53.305 52.037 0.030 0.000 0.616 110 A CB -0.715 18.306 19.000 0.035 0.000 0.832 110 A HN 0.142 nan 8.150 nan 0.000 0.443 111 L N -0.510 120.725 121.223 0.020 0.000 2.012 111 L HA -0.212 4.131 4.340 0.005 0.000 0.210 111 L C 2.558 179.434 176.870 0.011 0.000 1.073 111 L CA 1.509 56.358 54.840 0.014 0.000 0.748 111 L CB -0.794 41.274 42.059 0.014 0.000 0.891 111 L HN 0.390 nan 8.230 nan 0.000 0.431 112 I N -0.162 120.415 120.570 0.012 0.000 2.315 112 I HA -0.303 3.870 4.170 0.005 0.000 0.251 112 I C 2.506 178.627 176.117 0.007 0.000 1.125 112 I CA 1.338 62.643 61.300 0.009 0.000 1.392 112 I CB -0.127 37.879 38.000 0.010 0.000 1.065 112 I HN 0.300 nan 8.210 nan 0.000 0.424 113 E N 0.752 120.956 120.200 0.007 0.000 2.075 113 E HA 0.036 4.389 4.350 0.005 0.000 0.190 113 E C 0.668 177.269 176.600 0.001 0.000 0.969 113 E CA 0.710 57.111 56.400 0.003 0.000 0.815 113 E CB 0.350 30.050 29.700 0.001 0.000 0.776 113 E HN 0.207 nan 8.360 nan 0.000 0.457 114 R N 0.301 120.802 120.500 0.001 0.000 2.477 114 R HA 0.222 4.565 4.340 0.005 0.000 0.285 114 R C -2.177 174.126 176.300 0.005 0.000 1.415 114 R CA -1.447 54.654 56.100 0.001 0.000 1.446 114 R CB 1.204 31.502 30.300 -0.003 0.000 1.110 114 R HN 0.079 nan 8.270 nan 0.000 0.590 115 P HA -0.148 nan 4.420 nan 0.000 0.225 115 P C 0.814 178.119 177.300 0.009 0.000 1.148 115 P CA 0.810 63.914 63.100 0.008 0.000 0.779 115 P CB 0.348 32.052 31.700 0.007 0.000 0.780 116 E N -0.163 120.041 120.200 0.008 0.000 2.273 116 E HA -0.167 4.186 4.350 0.005 0.000 0.198 116 E C 1.678 178.286 176.600 0.013 0.000 1.002 116 E CA 0.674 57.080 56.400 0.010 0.000 0.828 116 E CB -0.623 29.082 29.700 0.008 0.000 0.747 116 E HN 0.225 nan 8.360 nan 0.000 0.491 117 L N -0.376 120.855 121.223 0.012 0.000 2.141 117 L HA -0.141 4.203 4.340 0.005 0.000 0.209 117 L C 2.443 179.325 176.870 0.019 0.000 1.094 117 L CA 0.838 55.688 54.840 0.016 0.000 0.763 117 L CB -0.337 41.730 42.059 0.013 0.000 0.908 117 L HN 0.195 nan 8.230 nan 0.000 0.437 118 A N 0.308 123.138 122.820 0.017 0.000 1.855 118 A HA -0.188 4.135 4.320 0.005 0.000 0.215 118 A C 2.088 179.683 177.584 0.019 0.000 1.191 118 A CA 1.648 53.696 52.037 0.017 0.000 0.613 118 A CB -0.549 18.460 19.000 0.014 0.000 0.829 118 A HN 0.399 nan 8.150 nan 0.000 0.442 119 N N 0.413 119.123 118.700 0.017 0.000 2.043 119 N HA -0.156 4.587 4.740 0.005 0.000 0.193 119 N C 1.818 177.341 175.510 0.021 0.000 1.037 119 N CA 1.869 54.930 53.050 0.017 0.000 0.851 119 N CB -0.727 37.769 38.487 0.014 0.000 1.027 119 N HN 0.259 nan 8.380 nan 0.000 0.422 120 V N 1.455 121.382 119.914 0.022 0.000 2.324 120 V HA -0.246 3.877 4.120 0.005 0.000 0.250 120 V C 2.422 178.535 176.094 0.032 0.000 1.060 120 V CA 1.624 63.941 62.300 0.027 0.000 1.042 120 V CB -0.479 31.363 31.823 0.031 0.000 0.650 120 V HN 0.217 nan 8.190 nan 0.000 0.450 121 M N -0.450 119.169 119.600 0.031 0.000 2.099 121 M HA -0.050 4.433 4.480 0.005 0.000 0.262 121 M C 1.950 178.271 176.300 0.035 0.000 1.067 121 M CA 1.791 57.112 55.300 0.035 0.000 1.124 121 M CB -0.531 32.088 32.600 0.031 0.000 1.353 121 M HN 0.185 nan 8.290 nan 0.000 0.410 122 L N -0.548 120.692 121.223 0.029 0.000 2.079 122 L HA -0.294 4.049 4.340 0.005 0.000 0.210 122 L C 2.418 179.305 176.870 0.028 0.000 1.081 122 L CA 1.532 56.388 54.840 0.027 0.000 0.752 122 L CB -0.804 41.269 42.059 0.022 0.000 0.896 122 L HN 0.457 nan 8.230 nan 0.000 0.433 123 Q N -0.591 119.224 119.800 0.026 0.000 2.079 123 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 123 Q C 2.307 178.324 176.000 0.028 0.000 0.974 123 Q CA 1.422 57.240 55.803 0.024 0.000 0.840 123 Q CB -0.375 28.375 28.738 0.021 0.000 0.898 123 Q HN 0.595 nan 8.270 nan 0.000 0.430 124 G N 0.813 109.635 108.800 0.036 0.000 2.422 124 G HA2 -0.201 3.763 3.960 0.005 0.000 0.218 124 G HA3 -0.201 3.763 3.960 0.005 0.000 0.218 124 G C 1.387 176.318 174.900 0.051 0.000 1.146 124 G CA 0.474 45.601 45.100 0.044 0.000 0.769 124 G HN 0.152 nan 8.290 nan 0.000 0.547 125 L N 0.512 121.765 121.223 0.050 0.000 2.131 125 L HA -0.012 4.331 4.340 0.005 0.000 0.206 125 L C 3.146 180.044 176.870 0.046 0.000 1.087 125 L CA 0.871 55.744 54.840 0.055 0.000 0.767 125 L CB -0.413 41.677 42.059 0.052 0.000 0.917 125 L HN 0.165 nan 8.230 nan 0.000 0.441 126 S N -0.402 115.320 115.700 0.036 0.000 2.370 126 S HA -0.229 4.244 4.470 0.005 0.000 0.226 126 S C 2.218 176.833 174.600 0.026 0.000 1.033 126 S CA 1.794 60.012 58.200 0.029 0.000 1.011 126 S CB -0.243 62.971 63.200 0.023 0.000 0.852 126 S HN 0.438 nan 8.310 nan 0.000 0.457 127 S N 1.430 117.145 115.700 0.024 0.000 2.356 127 S HA -0.130 4.344 4.470 0.005 0.000 0.223 127 S C 2.070 176.682 174.600 0.020 0.000 1.032 127 S CA 0.810 59.020 58.200 0.016 0.000 1.005 127 S CB -0.250 62.957 63.200 0.011 0.000 0.867 127 S HN 0.305 nan 8.310 nan 0.000 0.449 128 R N 0.987 121.508 120.500 0.035 0.000 2.119 128 R HA -0.088 4.255 4.340 0.005 0.000 0.246 128 R C 2.268 178.592 176.300 0.040 0.000 1.146 128 R CA 1.702 57.828 56.100 0.044 0.000 0.962 128 R CB -1.416 28.927 30.300 0.071 0.000 0.863 128 R HN 0.549 nan 8.270 nan 0.000 0.442 129 I N 0.840 121.435 120.570 0.041 0.000 2.127 129 I HA -0.299 3.874 4.170 0.005 0.000 0.241 129 I C 2.393 178.527 176.117 0.029 0.000 1.075 129 I CA 1.331 62.654 61.300 0.039 0.000 1.334 129 I CB -0.357 37.666 38.000 0.038 0.000 1.040 129 I HN 0.074 nan 8.210 nan 0.000 0.405 130 L N -0.051 121.185 121.223 0.022 0.000 2.083 130 L HA -0.237 4.106 4.340 0.005 0.000 0.209 130 L C 2.652 179.528 176.870 0.011 0.000 1.083 130 L CA 1.381 56.230 54.840 0.015 0.000 0.752 130 L CB -0.617 41.447 42.059 0.008 0.000 0.899 130 L HN 0.324 nan 8.230 nan 0.000 0.433 131 Q N -0.600 119.204 119.800 0.008 0.000 2.046 131 Q HA -0.161 4.182 4.340 0.005 0.000 0.200 131 Q C 2.213 178.222 176.000 0.015 0.000 0.975 131 Q CA 2.032 57.837 55.803 0.002 0.000 0.836 131 Q CB -0.315 28.417 28.738 -0.009 0.000 0.896 131 Q HN 0.469 nan 8.270 nan 0.000 0.428 132 T N 1.238 115.804 114.554 0.021 0.000 2.788 132 T HA -0.157 4.196 4.350 0.005 0.000 0.268 132 T C 1.460 176.178 174.700 0.030 0.000 1.044 132 T CA 1.339 63.454 62.100 0.026 0.000 1.139 132 T CB -0.173 68.716 68.868 0.035 0.000 0.867 132 T HN 0.328 nan 8.240 nan 0.000 0.454 133 E N 0.694 120.912 120.200 0.029 0.000 2.153 133 E HA -0.038 4.315 4.350 0.005 0.000 0.194 133 E C 2.139 178.757 176.600 0.031 0.000 0.988 133 E CA 0.905 57.322 56.400 0.028 0.000 0.811 133 E CB -0.230 29.485 29.700 0.025 0.000 0.746 133 E HN 0.492 nan 8.360 nan 0.000 0.466 134 M N -0.221 119.396 119.600 0.029 0.000 2.229 134 M HA -0.113 4.370 4.480 0.005 0.000 0.264 134 M C 2.127 178.460 176.300 0.055 0.000 1.063 134 M CA 0.907 56.228 55.300 0.035 0.000 1.114 134 M CB 0.043 32.654 32.600 0.018 0.000 1.387 134 M HN 0.139 nan 8.290 nan 0.000 0.420 135 M N -0.053 119.580 119.600 0.054 0.000 2.175 135 M HA -0.110 4.373 4.480 0.005 0.000 0.264 135 M C 2.105 178.435 176.300 0.051 0.000 1.063 135 M CA 1.621 56.959 55.300 0.063 0.000 1.119 135 M CB -0.943 31.683 32.600 0.044 0.000 1.377 135 M HN 0.292 nan 8.290 nan 0.000 0.415 136 I N 0.127 120.720 120.570 0.039 0.000 2.163 136 I HA -0.329 3.845 4.170 0.005 0.000 0.243 136 I C 2.217 178.357 176.117 0.038 0.000 1.085 136 I CA 1.429 62.749 61.300 0.032 0.000 1.347 136 I CB -0.433 37.583 38.000 0.026 0.000 1.044 136 I HN 0.371 nan 8.210 nan 0.000 0.408 137 E N 0.183 120.413 120.200 0.049 0.000 2.097 137 E HA -0.221 4.132 4.350 0.005 0.000 0.196 137 E C 2.146 178.838 176.600 0.153 0.000 1.000 137 E CA 2.004 58.440 56.400 0.060 0.000 0.804 137 E CB -0.220 29.531 29.700 0.084 0.000 0.740 137 E HN 0.489 nan 8.360 nan 0.000 0.454 138 T N 1.442 116.107 114.554 0.186 0.000 2.674 138 T HA -0.135 4.218 4.350 0.005 0.000 0.265 138 T C 1.931 176.769 174.700 0.230 0.000 1.039 138 T CA 0.970 63.222 62.100 0.254 0.000 1.150 138 T CB -0.222 68.742 68.868 0.161 0.000 0.864 138 T HN 0.087 nan 8.240 nan 0.000 0.427 139 L N 0.643 121.931 121.223 0.108 0.000 2.275 139 L HA 0.047 4.390 4.340 0.005 0.000 0.215 139 L C 2.804 179.710 176.870 0.060 0.000 1.119 139 L CA 0.656 55.532 54.840 0.061 0.000 0.790 139 L CB -0.488 41.580 42.059 0.015 0.000 0.919 139 L HN 0.231 nan 8.230 nan 0.000 0.443 140 A N -1.462 121.381 122.820 0.039 0.000 2.119 140 A HA -0.100 4.223 4.320 0.005 0.000 0.217 140 A C 0.500 178.058 177.584 -0.044 0.000 1.153 140 A CA 0.286 52.310 52.037 -0.022 0.000 0.692 140 A CB -0.770 18.190 19.000 -0.067 0.000 0.799 140 A HN 0.354 nan 8.150 nan 0.000 0.458 141 H N -0.145 118.952 119.070 0.044 0.000 2.964 141 H HA 0.175 4.733 4.556 0.005 0.000 0.328 141 H C 1.373 176.715 175.328 0.023 0.000 1.030 141 H CA 0.352 56.427 56.048 0.045 0.000 1.445 141 H CB 0.652 30.462 29.762 0.081 0.000 1.449 141 H HN 0.291 nan 8.280 nan 0.000 0.581 142 R N 1.516 122.085 120.500 0.114 0.000 2.093 142 R HA -0.059 4.284 4.340 0.005 0.000 0.224 142 R C 0.155 176.496 176.300 0.067 0.000 1.101 142 R CA 0.611 56.751 56.100 0.066 0.000 0.979 142 R CB 0.074 30.394 30.300 0.033 0.000 0.877 142 R HN 0.585 nan 8.270 nan 0.000 0.441 143 D N 0.968 121.417 120.400 0.082 0.000 2.382 143 D HA -0.039 4.604 4.640 0.005 0.000 0.259 143 D C 1.150 177.476 176.300 0.045 0.000 1.224 143 D CA 0.139 54.165 54.000 0.044 0.000 0.894 143 D CB 0.791 41.602 40.800 0.019 0.000 1.127 143 D HN -0.119 nan 8.370 nan 0.000 0.487 144 M N 3.158 122.774 119.600 0.026 0.000 2.296 144 M HA -0.006 4.477 4.480 0.005 0.000 0.265 144 M C 1.906 178.214 176.300 0.014 0.000 1.064 144 M CA 0.900 56.212 55.300 0.020 0.000 1.109 144 M CB -0.863 31.741 32.600 0.007 0.000 1.396 144 M HN 0.580 nan 8.290 nan 0.000 0.430 145 G N -0.774 108.029 108.800 0.006 0.000 2.403 145 G HA2 -0.132 3.831 3.960 0.005 0.000 0.216 145 G HA3 -0.132 3.831 3.960 0.005 0.000 0.216 145 G C 1.678 176.589 174.900 0.020 0.000 1.154 145 G CA 0.891 45.995 45.100 0.006 0.000 0.784 145 G HN 0.459 nan 8.290 nan 0.000 0.538 146 S N 0.019 115.711 115.700 -0.014 0.000 2.368 146 S HA -0.102 4.371 4.470 0.005 0.000 0.225 146 S C 2.230 176.814 174.600 -0.027 0.000 1.030 146 S CA 1.184 59.347 58.200 -0.062 0.000 0.999 146 S CB -0.201 62.861 63.200 -0.230 0.000 0.844 146 S HN 0.471 nan 8.310 nan 0.000 0.459 147 R N 0.629 121.124 120.500 -0.007 0.000 2.081 147 R HA -0.063 4.280 4.340 0.005 0.000 0.235 147 R C 2.324 178.667 176.300 0.071 0.000 1.131 147 R CA 1.166 57.295 56.100 0.048 0.000 0.960 147 R CB -0.415 29.930 30.300 0.076 0.000 0.856 147 R HN 0.343 nan 8.270 nan 0.000 0.436 148 L N 0.657 121.918 121.223 0.063 0.000 2.017 148 L HA -0.128 4.215 4.340 0.005 0.000 0.208 148 L C 2.145 179.078 176.870 0.105 0.000 1.073 148 L CA 1.552 56.449 54.840 0.095 0.000 0.745 148 L CB -0.509 41.579 42.059 0.048 0.000 0.894 148 L HN 0.006 nan 8.230 nan 0.000 0.432 149 V N -0.822 119.143 119.914 0.085 0.000 2.287 149 V HA -0.312 3.811 4.120 0.005 0.000 0.248 149 V C 2.816 178.858 176.094 -0.087 0.000 1.053 149 V CA 1.940 64.273 62.300 0.055 0.000 1.027 149 V CB -0.907 31.044 31.823 0.214 0.000 0.646 149 V HN 0.698 nan 8.190 nan 0.000 0.447 150 S N -0.520 115.103 115.700 -0.129 0.000 2.370 150 S HA -0.248 4.225 4.470 0.005 0.000 0.226 150 S C 1.966 176.524 174.600 -0.069 0.000 1.033 150 S CA 1.979 60.003 58.200 -0.294 0.000 1.011 150 S CB -0.505 62.591 63.200 -0.173 0.000 0.852 150 S HN 0.544 nan 8.310 nan 0.000 0.457 151 F N 2.137 122.025 119.950 -0.104 0.000 2.134 151 F HA 0.043 4.573 4.527 0.005 0.000 0.299 151 F C 1.861 177.620 175.800 -0.069 0.000 1.097 151 F CA 1.442 59.400 58.000 -0.070 0.000 1.264 151 F CB -0.560 38.412 39.000 -0.047 0.000 1.001 151 F HN 0.212 nan 8.300 nan 0.000 0.479 152 L N -0.419 120.706 121.223 -0.163 0.000 2.141 152 L HA -0.224 4.119 4.340 0.005 0.000 0.209 152 L C 2.471 179.201 176.870 -0.233 0.000 1.094 152 L CA 0.914 55.600 54.840 -0.255 0.000 0.763 152 L CB -0.742 41.245 42.059 -0.121 0.000 0.908 152 L HN 0.217 nan 8.230 nan 0.000 0.437 153 L N -0.419 120.680 121.223 -0.207 0.000 2.083 153 L HA -0.220 4.123 4.340 0.005 0.000 0.209 153 L C 2.464 179.221 176.870 -0.188 0.000 1.083 153 L CA 1.297 56.016 54.840 -0.201 0.000 0.752 153 L CB -0.376 41.520 42.059 -0.271 0.000 0.899 153 L HN 0.239 nan 8.230 nan 0.000 0.433 154 I N -0.294 120.155 120.570 -0.201 0.000 2.315 154 I HA -0.289 3.884 4.170 0.005 0.000 0.248 154 I C 2.384 178.380 176.117 -0.201 0.000 1.117 154 I CA 1.182 62.377 61.300 -0.173 0.000 1.404 154 I CB -0.158 37.779 38.000 -0.105 0.000 1.071 154 I HN 0.208 nan 8.210 nan 0.000 0.419 155 L N -0.376 120.665 121.223 -0.303 0.000 2.093 155 L HA -0.229 4.114 4.340 0.005 0.000 0.208 155 L C 2.707 179.550 176.870 -0.044 0.000 1.085 155 L CA 0.992 55.748 54.840 -0.140 0.000 0.755 155 L CB -0.728 41.151 42.059 -0.300 0.000 0.904 155 L HN 0.401 nan 8.230 nan 0.000 0.435 156 C N -0.408 118.828 119.300 -0.106 0.000 2.413 156 C HA -0.183 4.280 4.460 0.005 0.000 0.276 156 C C 3.039 177.978 174.990 -0.085 0.000 1.248 156 C CA 0.927 59.902 59.018 -0.072 0.000 1.742 156 C CB -0.982 26.710 27.740 -0.080 0.000 2.017 156 C HN 0.502 nan 8.230 nan 0.000 0.481 157 R N 0.867 121.296 120.500 -0.119 0.000 2.073 157 R HA -0.144 4.199 4.340 0.005 0.000 0.234 157 R C 1.500 177.676 176.300 -0.205 0.000 1.134 157 R CA 2.122 58.141 56.100 -0.136 0.000 0.952 157 R CB -0.355 29.866 30.300 -0.132 0.000 0.850 157 R HN 0.460 nan 8.270 nan 0.000 0.433 158 D N -0.972 119.244 120.400 -0.307 0.000 2.183 158 D HA -0.039 4.604 4.640 0.005 0.000 0.205 158 D C 0.690 176.462 176.300 -0.879 0.000 0.962 158 D CA 1.101 54.701 54.000 -0.666 0.000 0.849 158 D CB 0.204 40.441 40.800 -0.938 0.000 0.978 158 D HN 0.265 nan 8.370 nan 0.000 0.488 159 F N -0.251 119.647 119.950 -0.087 0.000 2.772 159 F HA 0.352 4.883 4.527 0.008 0.000 0.316 159 F C 1.216 176.982 175.800 -0.056 0.000 1.114 159 F CA -0.650 57.310 58.000 -0.066 0.000 1.191 159 F CB 0.552 39.512 39.000 -0.067 0.000 1.065 159 F HN -0.248 nan 8.300 nan 0.000 0.534 160 G N 1.661 110.491 108.800 0.049 0.000 2.467 160 G HA2 0.517 4.480 3.960 0.005 0.000 0.257 160 G HA3 0.517 4.480 3.960 0.005 0.000 0.257 160 G C -0.544 174.368 174.900 0.020 0.000 1.227 160 G CA -0.109 45.008 45.100 0.028 0.000 0.835 160 G HN -0.030 nan 8.290 nan 0.000 0.556 161 I N 1.973 122.557 120.570 0.024 0.000 2.498 161 I HA 0.338 4.511 4.170 0.005 0.000 0.290 161 I C -2.334 173.794 176.117 0.019 0.000 1.032 161 I CA -3.158 58.154 61.300 0.021 0.000 1.073 161 I CB 1.829 39.846 38.000 0.028 0.000 1.251 161 I HN 0.208 nan 8.210 nan 0.000 0.426 162 P HA 0.203 nan 4.420 nan 0.000 0.268 162 P C -0.435 176.879 177.300 0.024 0.000 1.205 162 P CA 0.109 63.220 63.100 0.018 0.000 0.771 162 P CB 0.693 32.400 31.700 0.012 0.000 0.858 163 S N 1.896 117.615 115.700 0.032 0.000 2.607 163 S HA 0.568 5.041 4.470 0.005 0.000 0.273 163 S C -2.272 172.350 174.600 0.036 0.000 1.148 163 S CA -1.483 56.738 58.200 0.035 0.000 0.833 163 S CB 1.182 64.409 63.200 0.046 0.000 1.130 163 S HN 0.047 nan 8.310 nan 0.000 0.470 164 P HA -0.059 nan 4.420 nan 0.000 0.217 164 P C 0.114 177.424 177.300 0.016 0.000 1.151 164 P CA 1.540 64.648 63.100 0.013 0.000 0.849 164 P CB -0.049 31.652 31.700 0.002 0.000 0.787 165 D N -2.561 117.870 120.400 0.052 0.000 2.366 165 D HA 0.244 4.887 4.640 0.005 0.000 0.205 165 D C 1.352 177.760 176.300 0.179 0.000 1.022 165 D CA 0.976 55.022 54.000 0.076 0.000 0.868 165 D CB 0.383 41.276 40.800 0.156 0.000 0.953 165 D HN 0.204 nan 8.370 nan 0.000 0.514 166 G N -0.453 108.437 108.800 0.150 0.000 2.601 166 G HA2 0.173 4.136 3.960 0.005 0.000 0.080 166 G HA3 0.173 4.136 3.960 0.005 0.000 0.080 166 G C -1.559 173.387 174.900 0.077 0.000 1.046 166 G CA -0.670 44.510 45.100 0.134 0.000 1.143 166 G HN -0.054 nan 8.290 nan 0.000 0.507 167 I N 2.047 122.651 120.570 0.056 0.000 2.378 167 I HA 0.496 4.669 4.170 0.005 0.000 0.291 167 I C -0.148 175.978 176.117 0.016 0.000 0.992 167 I CA -0.352 60.963 61.300 0.025 0.000 1.154 167 I CB 0.956 38.957 38.000 0.002 0.000 1.315 167 I HN 0.284 nan 8.210 nan 0.000 0.448 168 T N 7.103 121.670 114.554 0.022 0.000 2.767 168 T HA 0.514 4.867 4.350 0.005 0.000 0.288 168 T C 0.507 175.217 174.700 0.016 0.000 0.963 168 T CA -0.316 61.795 62.100 0.019 0.000 1.019 168 T CB 0.855 69.745 68.868 0.036 0.000 0.923 168 T HN 0.244 nan 8.240 nan 0.000 0.468 169 I N 3.316 123.887 120.570 0.002 0.000 2.421 169 I HA 0.040 4.213 4.170 0.005 0.000 0.291 169 I C 0.815 176.947 176.117 0.025 0.000 1.089 169 I CA -0.106 61.202 61.300 0.014 0.000 1.354 169 I CB 0.337 38.320 38.000 -0.028 0.000 1.413 169 I HN 0.536 nan 8.210 nan 0.000 0.513 170 D N 8.520 128.958 120.400 0.063 0.000 2.767 170 D HA 0.281 4.924 4.640 0.005 0.000 0.231 170 D C -0.677 175.626 176.300 0.004 0.000 1.105 170 D CA 0.335 54.362 54.000 0.045 0.000 1.024 170 D CB -0.219 40.625 40.800 0.072 0.000 1.123 170 D HN 0.325 nan 8.370 nan 0.000 0.470 171 L N 1.059 122.260 121.223 -0.037 0.000 2.482 171 L HA 0.350 4.693 4.340 0.005 0.000 0.263 171 L C -0.077 176.760 176.870 -0.055 0.000 0.957 171 L CA -0.935 53.856 54.840 -0.081 0.000 0.836 171 L CB 2.447 44.427 42.059 -0.132 0.000 1.324 171 L HN -0.247 nan 8.230 nan 0.000 0.406 172 K N 4.083 124.429 120.400 -0.090 0.000 2.267 172 K HA 0.535 4.858 4.320 0.005 0.000 0.282 172 K C -1.120 175.442 176.600 -0.063 0.000 1.078 172 K CA -0.203 56.035 56.287 -0.082 0.000 0.903 172 K CB 0.820 33.248 32.500 -0.119 0.000 1.111 172 K HN 0.382 nan 8.250 nan 0.000 0.475 173 L N 2.988 124.218 121.223 0.012 0.000 2.298 173 L HA 0.232 4.575 4.340 0.005 0.000 0.284 173 L C 0.402 177.337 176.870 0.108 0.000 1.013 173 L CA -0.673 54.224 54.840 0.094 0.000 0.824 173 L CB 1.669 43.800 42.059 0.120 0.000 1.221 173 L HN 0.645 nan 8.230 nan 0.000 0.418 174 S N 0.379 116.137 115.700 0.096 0.000 2.592 174 S HA 0.173 4.646 4.470 0.005 0.000 0.271 174 S C 0.963 175.687 174.600 0.206 0.000 1.326 174 S CA -0.430 57.818 58.200 0.080 0.000 1.024 174 S CB 0.651 63.867 63.200 0.025 0.000 0.921 174 S HN 0.660 nan 8.310 nan 0.000 0.527 175 H N 0.278 119.364 119.070 0.026 0.000 2.457 175 H HA -0.102 4.457 4.556 0.005 0.000 0.294 175 H C 2.130 177.472 175.328 0.024 0.000 1.064 175 H CA 1.296 57.360 56.048 0.027 0.000 1.330 175 H CB 0.095 29.866 29.762 0.016 0.000 1.395 175 H HN 0.689 nan 8.280 nan 0.000 0.541 176 Q N 1.369 121.253 119.800 0.141 0.000 2.046 176 Q HA -0.089 4.254 4.340 0.005 0.000 0.200 176 Q C 2.448 178.492 176.000 0.073 0.000 0.975 176 Q CA 1.592 57.444 55.803 0.082 0.000 0.836 176 Q CB -0.267 28.505 28.738 0.057 0.000 0.896 176 Q HN 0.414 nan 8.270 nan 0.000 0.428 177 A N 0.230 123.113 122.820 0.106 0.000 1.902 177 A HA -0.140 4.183 4.320 0.005 0.000 0.217 177 A C 2.134 179.757 177.584 0.065 0.000 1.181 177 A CA 1.524 53.633 52.037 0.120 0.000 0.623 177 A CB -0.763 18.393 19.000 0.259 0.000 0.818 177 A HN 0.493 nan 8.150 nan 0.000 0.443 178 I N -0.330 120.299 120.570 0.099 0.000 2.226 178 I HA -0.271 3.903 4.170 0.005 0.000 0.245 178 I C 2.988 179.050 176.117 -0.091 0.000 1.100 178 I CA 0.997 62.330 61.300 0.054 0.000 1.374 178 I CB -0.433 37.638 38.000 0.117 0.000 1.057 178 I HN 0.364 nan 8.210 nan 0.000 0.413 179 A N 0.669 123.471 122.820 -0.030 0.000 1.883 179 A HA -0.241 4.083 4.320 0.005 0.000 0.217 179 A C 2.172 179.708 177.584 -0.080 0.000 1.186 179 A CA 1.792 53.801 52.037 -0.046 0.000 0.624 179 A CB -0.641 18.360 19.000 0.002 0.000 0.822 179 A HN 0.462 nan 8.150 nan 0.000 0.444 180 E N -0.674 119.488 120.200 -0.063 0.000 2.338 180 E HA 0.012 4.365 4.350 0.005 0.000 0.197 180 E C 1.872 178.387 176.600 -0.141 0.000 1.007 180 E CA 0.629 56.990 56.400 -0.065 0.000 0.849 180 E CB -0.143 29.540 29.700 -0.028 0.000 0.774 180 E HN 0.642 nan 8.360 nan 0.000 0.506 181 A N 1.020 123.684 122.820 -0.260 0.000 2.169 181 A HA 0.084 4.408 4.320 0.005 0.000 0.210 181 A C 1.864 179.134 177.584 -0.522 0.000 1.168 181 A CA 0.005 51.781 52.037 -0.435 0.000 0.813 181 A CB -0.108 18.490 19.000 -0.669 0.000 0.861 181 A HN 0.314 nan 8.150 nan 0.000 0.481 182 I N -5.029 115.284 120.570 -0.428 0.000 3.936 182 I HA 0.513 4.686 4.170 0.005 0.000 0.330 182 I C 0.916 176.944 176.117 -0.147 0.000 1.509 182 I CA 0.191 61.307 61.300 -0.306 0.000 1.126 182 I CB 0.032 37.853 38.000 -0.299 0.000 1.115 182 I HN 0.198 nan 8.210 nan 0.000 0.424 183 G N 1.824 110.553 108.800 -0.118 0.000 2.323 183 G HA2 -0.286 3.677 3.960 0.005 0.000 0.292 183 G HA3 -0.286 3.677 3.960 0.005 0.000 0.292 183 G C 0.027 174.898 174.900 -0.048 0.000 1.040 183 G CA 0.738 45.802 45.100 -0.061 0.000 0.942 183 G HN 0.612 nan 8.290 nan 0.000 0.506 184 S N -1.625 114.043 115.700 -0.055 0.000 2.837 184 S HA 0.909 5.382 4.470 0.005 0.000 0.314 184 S C 0.580 175.167 174.600 -0.022 0.000 1.098 184 S CA 0.495 58.674 58.200 -0.035 0.000 0.903 184 S CB 1.420 64.596 63.200 -0.039 0.000 1.310 184 S HN 1.294 nan 8.310 nan 0.000 0.581 185 T N -1.017 113.530 114.554 -0.011 0.000 2.925 185 T HA 0.444 4.797 4.350 0.005 0.000 0.285 185 T C 1.000 175.708 174.700 0.014 0.000 1.021 185 T CA -0.668 61.433 62.100 0.002 0.000 1.042 185 T CB 1.358 70.228 68.868 0.004 0.000 1.037 185 T HN 0.676 nan 8.240 nan 0.000 0.481 186 R N 0.858 121.377 120.500 0.031 0.000 2.096 186 R HA -0.113 4.230 4.340 0.005 0.000 0.240 186 R C 1.906 178.246 176.300 0.067 0.000 1.139 186 R CA 1.942 58.079 56.100 0.062 0.000 0.952 186 R CB -0.954 29.383 30.300 0.061 0.000 0.854 186 R HN 0.607 nan 8.270 nan 0.000 0.436 187 V N 0.323 120.263 119.914 0.044 0.000 2.392 187 V HA -0.240 3.883 4.120 0.005 0.000 0.249 187 V C 2.107 178.216 176.094 0.024 0.000 1.059 187 V CA 2.352 64.675 62.300 0.039 0.000 1.051 187 V CB -0.467 31.370 31.823 0.024 0.000 0.658 187 V HN 0.519 nan 8.190 nan 0.000 0.455 188 T N -0.696 113.864 114.554 0.010 0.000 3.014 188 T HA -0.047 4.306 4.350 0.005 0.000 0.263 188 T C 1.896 176.584 174.700 -0.021 0.000 1.078 188 T CA 1.043 63.141 62.100 -0.004 0.000 1.135 188 T CB 0.186 69.050 68.868 -0.007 0.000 0.895 188 T HN 0.279 nan 8.240 nan 0.000 0.480 189 V N 1.755 121.653 119.914 -0.027 0.000 2.307 189 V HA -0.174 3.949 4.120 0.005 0.000 0.245 189 V C 2.773 178.772 176.094 -0.158 0.000 1.045 189 V CA 1.925 64.176 62.300 -0.082 0.000 1.024 189 V CB -1.126 30.652 31.823 -0.076 0.000 0.651 189 V HN 0.490 nan 8.190 nan 0.000 0.449 190 T N 0.616 115.115 114.554 -0.092 0.000 2.652 190 T HA -0.293 4.060 4.350 0.005 0.000 0.267 190 T C 1.996 176.671 174.700 -0.041 0.000 1.039 190 T CA 2.226 64.296 62.100 -0.051 0.000 1.153 190 T CB -0.358 68.606 68.868 0.161 0.000 0.863 190 T HN 0.538 nan 8.240 nan 0.000 0.428 191 R N 1.236 121.728 120.500 -0.013 0.000 2.103 191 R HA -0.032 4.312 4.340 0.005 0.000 0.242 191 R C 2.243 178.527 176.300 -0.025 0.000 1.142 191 R CA 1.638 57.733 56.100 -0.009 0.000 0.960 191 R CB -0.847 29.452 30.300 -0.001 0.000 0.858 191 R HN 0.383 nan 8.270 nan 0.000 0.439 192 L N 0.095 121.293 121.223 -0.042 0.000 2.109 192 L HA -0.037 4.306 4.340 0.005 0.000 0.207 192 L C 2.474 179.312 176.870 -0.053 0.000 1.086 192 L CA 0.845 55.662 54.840 -0.039 0.000 0.760 192 L CB -0.384 41.655 42.059 -0.034 0.000 0.910 192 L HN 0.230 nan 8.230 nan 0.000 0.437 193 L N -0.323 120.843 121.223 -0.096 0.000 2.042 193 L HA -0.164 4.179 4.340 0.005 0.000 0.210 193 L C 2.697 179.533 176.870 -0.057 0.000 1.076 193 L CA 1.497 56.274 54.840 -0.105 0.000 0.749 193 L CB -1.237 40.698 42.059 -0.205 0.000 0.893 193 L HN 0.328 nan 8.230 nan 0.000 0.432 194 G N -0.228 108.550 108.800 -0.038 0.000 2.469 194 G HA2 -0.292 3.672 3.960 0.005 0.000 0.219 194 G HA3 -0.292 3.672 3.960 0.005 0.000 0.219 194 G C 1.130 176.028 174.900 -0.004 0.000 1.150 194 G CA 1.117 46.213 45.100 -0.006 0.000 0.763 194 G HN 0.321 nan 8.290 nan 0.000 0.561 195 D N 0.420 120.814 120.400 -0.009 0.000 2.117 195 D HA -0.055 4.589 4.640 0.005 0.000 0.197 195 D C 2.665 178.963 176.300 -0.004 0.000 0.987 195 D CA 0.432 54.430 54.000 -0.003 0.000 0.829 195 D CB -0.337 40.460 40.800 -0.006 0.000 0.961 195 D HN 0.308 nan 8.370 nan 0.000 0.460 196 L N 0.384 121.596 121.223 -0.017 0.000 2.046 196 L HA -0.134 4.209 4.340 0.005 0.000 0.208 196 L C 2.617 179.471 176.870 -0.027 0.000 1.077 196 L CA 1.125 55.949 54.840 -0.026 0.000 0.747 196 L CB -0.243 41.786 42.059 -0.050 0.000 0.896 196 L HN -0.033 nan 8.230 nan 0.000 0.432 197 R N -0.114 120.371 120.500 -0.025 0.000 2.073 197 R HA -0.218 4.125 4.340 0.005 0.000 0.234 197 R C 2.233 178.557 176.300 0.040 0.000 1.134 197 R CA 1.612 57.712 56.100 -0.001 0.000 0.952 197 R CB -0.282 30.024 30.300 0.010 0.000 0.850 197 R HN 0.231 nan 8.270 nan 0.000 0.433 198 E N 0.605 120.823 120.200 0.030 0.000 2.153 198 E HA -0.085 4.268 4.350 0.005 0.000 0.194 198 E C 1.324 177.950 176.600 0.044 0.000 0.988 198 E CA 1.313 57.735 56.400 0.037 0.000 0.811 198 E CB 0.044 29.759 29.700 0.025 0.000 0.746 198 E HN 0.056 nan 8.360 nan 0.000 0.466 199 S N -0.048 115.676 115.700 0.041 0.000 2.607 199 S HA 0.052 4.525 4.470 0.005 0.000 0.224 199 S C 0.131 174.783 174.600 0.088 0.000 0.969 199 S CA 0.478 58.708 58.200 0.049 0.000 0.927 199 S CB -0.141 63.080 63.200 0.034 0.000 0.772 199 S HN 0.229 nan 8.310 nan 0.000 0.533 200 K N 0.032 120.507 120.400 0.125 0.000 3.117 200 K HA -0.136 4.187 4.320 0.005 0.000 0.269 200 K C 0.309 177.121 176.600 0.353 0.000 1.098 200 K CA 0.308 56.755 56.287 0.267 0.000 0.785 200 K CB -2.170 30.448 32.500 0.197 0.000 1.242 200 K HN 0.354 nan 8.250 nan 0.000 0.491 201 L N -0.685 120.608 121.223 0.117 0.000 2.470 201 L HA 0.308 4.651 4.340 0.005 0.000 0.219 201 L C 1.175 177.793 176.870 -0.420 0.000 1.071 201 L CA 0.307 55.154 54.840 0.011 0.000 0.850 201 L CB 0.063 42.121 42.059 -0.002 0.000 1.040 201 L HN 0.371 nan 8.230 nan 0.000 0.475 202 I N -3.509 116.720 120.570 -0.568 0.000 3.042 202 I HA 0.843 5.016 4.170 0.005 0.000 0.310 202 I C -0.839 174.826 176.117 -0.754 0.000 1.117 202 I CA -0.934 59.883 61.300 -0.805 0.000 1.003 202 I CB 2.114 39.900 38.000 -0.358 0.000 1.228 202 I HN -0.220 nan 8.210 nan 0.000 0.443 203 A N 4.500 126.968 122.820 -0.586 0.000 2.384 203 A HA 0.898 5.221 4.320 0.005 0.000 0.312 203 A C -0.858 176.696 177.584 -0.050 0.000 1.113 203 A CA -0.766 51.201 52.037 -0.117 0.000 0.779 203 A CB 1.448 20.533 19.000 0.142 0.000 1.307 203 A HN 0.700 nan 8.150 nan 0.000 0.436 204 I N 1.236 121.828 120.570 0.037 0.000 2.466 204 I HA 0.380 4.553 4.170 0.005 0.000 0.289 204 I C -1.103 175.106 176.117 0.154 0.000 1.026 204 I CA -0.338 61.003 61.300 0.068 0.000 1.078 204 I CB 2.052 40.087 38.000 0.059 0.000 1.249 204 I HN 0.840 nan 8.210 nan 0.000 0.429 205 H N 6.188 125.269 119.070 0.018 0.000 2.934 205 H HA 0.328 4.887 4.556 0.005 0.000 0.340 205 H C -0.715 174.618 175.328 0.009 0.000 1.008 205 H CA -0.829 55.230 56.048 0.018 0.000 1.317 205 H CB 1.169 30.946 29.762 0.024 0.000 1.670 205 H HN 0.465 nan 8.280 nan 0.000 0.516 206 K N 4.583 124.783 120.400 -0.332 0.000 3.035 206 K HA -0.252 4.071 4.320 0.005 0.000 0.262 206 K C -0.233 176.302 176.600 -0.109 0.000 1.024 206 K CA 0.810 56.946 56.287 -0.252 0.000 0.748 206 K CB -0.755 31.571 32.500 -0.290 0.000 1.247 206 K HN 0.841 nan 8.250 nan 0.000 0.482 207 K N -2.348 118.017 120.400 -0.058 0.000 3.407 207 K HA -0.201 4.122 4.320 0.005 0.000 0.312 207 K C -0.228 176.372 176.600 0.000 0.000 1.302 207 K CA 1.345 57.622 56.287 -0.017 0.000 0.931 207 K CB -1.294 31.180 32.500 -0.043 0.000 1.257 207 K HN 0.541 nan 8.250 nan 0.000 0.454 208 R N 0.546 121.049 120.500 0.004 0.000 2.294 208 R HA 0.495 4.838 4.340 0.005 0.000 0.319 208 R C 0.493 176.807 176.300 0.024 0.000 0.984 208 R CA -0.647 55.462 56.100 0.015 0.000 0.861 208 R CB 0.913 31.226 30.300 0.022 0.000 1.104 208 R HN 0.032 nan 8.270 nan 0.000 0.451 209 I N 2.286 122.855 120.570 -0.000 0.000 2.342 209 I HA 0.145 4.318 4.170 0.005 0.000 0.291 209 I C 0.186 176.275 176.117 -0.048 0.000 1.010 209 I CA -0.090 61.191 61.300 -0.031 0.000 1.308 209 I CB 1.724 39.694 38.000 -0.049 0.000 1.400 209 I HN 0.432 nan 8.210 nan 0.000 0.488 210 T N 6.004 120.511 114.554 -0.078 0.000 2.771 210 T HA 0.372 4.725 4.350 0.005 0.000 0.281 210 T C -0.165 174.397 174.700 -0.229 0.000 0.982 210 T CA -0.414 61.637 62.100 -0.082 0.000 0.978 210 T CB 1.520 70.392 68.868 0.007 0.000 0.930 210 T HN 0.167 nan 8.240 nan 0.000 0.447 211 V N 5.253 125.073 119.914 -0.155 0.000 2.350 211 V HA 0.256 4.379 4.120 0.005 0.000 0.276 211 V C 0.457 176.525 176.094 -0.044 0.000 1.028 211 V CA -0.442 61.745 62.300 -0.188 0.000 0.860 211 V CB 0.620 32.379 31.823 -0.107 0.000 0.990 211 V HN 0.818 nan 8.190 nan 0.000 0.453 212 F N 1.678 121.628 119.950 -0.001 0.000 2.163 212 F HA 0.055 4.585 4.527 0.005 0.000 0.297 212 F C 1.496 177.295 175.800 -0.001 0.000 1.094 212 F CA 0.851 58.851 58.000 -0.001 0.000 1.290 212 F CB -0.031 38.970 39.000 0.002 0.000 1.017 212 F HN 0.487 nan 8.300 nan 0.000 0.483 213 N N 0.528 119.343 118.700 0.192 0.000 2.733 213 N HA 0.135 4.878 4.740 0.005 0.000 0.271 213 N C -2.162 173.384 175.510 0.061 0.000 1.720 213 N CA -0.785 52.329 53.050 0.108 0.000 0.803 213 N CB 1.308 39.855 38.487 0.101 0.000 1.208 213 N HN -0.021 nan 8.380 nan 0.000 0.498 214 P HA -0.112 nan 4.420 nan 0.000 0.218 214 P C 1.592 178.891 177.300 -0.002 0.000 1.148 214 P CA 0.800 63.898 63.100 -0.003 0.000 0.822 214 P CB 0.621 32.306 31.700 -0.025 0.000 0.784 215 V N 1.033 120.953 119.914 0.010 0.000 2.261 215 V HA -0.230 3.893 4.120 0.005 0.000 0.246 215 V C 2.828 178.940 176.094 0.029 0.000 1.047 215 V CA 2.424 64.730 62.300 0.012 0.000 1.015 215 V CB -1.717 30.114 31.823 0.013 0.000 0.642 215 V HN 0.118 nan 8.190 nan 0.000 0.446 216 A N -0.812 122.032 122.820 0.040 0.000 1.969 216 A HA -0.114 4.209 4.320 0.005 0.000 0.218 216 A C 2.243 179.873 177.584 0.076 0.000 1.169 216 A CA 1.490 53.559 52.037 0.053 0.000 0.635 216 A CB -0.494 18.536 19.000 0.051 0.000 0.810 216 A HN 0.484 nan 8.150 nan 0.000 0.445 217 L N 0.307 121.578 121.223 0.080 0.000 2.046 217 L HA -0.190 4.154 4.340 0.005 0.000 0.208 217 L C 3.071 180.062 176.870 0.201 0.000 1.077 217 L CA 1.790 56.708 54.840 0.129 0.000 0.747 217 L CB -0.368 41.745 42.059 0.091 0.000 0.896 217 L HN 0.664 nan 8.230 nan 0.000 0.432 218 S N -1.137 114.615 115.700 0.086 0.000 2.402 218 S HA -0.238 4.235 4.470 0.005 0.000 0.229 218 S C 1.769 176.481 174.600 0.187 0.000 1.021 218 S CA 0.823 59.057 58.200 0.057 0.000 0.974 218 S CB -0.329 62.846 63.200 -0.043 0.000 0.800 218 S HN 0.470 nan 8.310 nan 0.000 0.484 219 Q N 0.850 120.733 119.800 0.137 0.000 2.197 219 Q HA -0.139 4.204 4.340 0.005 0.000 0.207 219 Q C 1.926 178.010 176.000 0.139 0.000 0.984 219 Q CA 1.575 57.447 55.803 0.115 0.000 0.869 219 Q CB -0.310 28.473 28.738 0.074 0.000 0.906 219 Q HN 0.757 nan 8.270 nan 0.000 0.426 220 Q N -0.956 118.956 119.800 0.186 0.000 2.415 220 Q HA 0.010 4.353 4.340 0.005 0.000 0.206 220 Q C 0.157 176.142 176.000 -0.025 0.000 0.946 220 Q CA 0.224 56.072 55.803 0.074 0.000 0.951 220 Q CB 0.347 29.099 28.738 0.023 0.000 1.026 220 Q HN 0.320 nan 8.270 nan 0.000 0.510 221 F N -0.294 119.672 119.950 0.027 0.000 2.683 221 F HA 0.129 4.659 4.527 0.005 0.000 0.306 221 F C 1.048 176.887 175.800 0.065 0.000 1.102 221 F CA -0.700 57.333 58.000 0.055 0.000 1.244 221 F CB 0.785 39.814 39.000 0.048 0.000 1.029 221 F HN -0.062 nan 8.300 nan 0.000 0.545 222 S N 0.000 115.800 115.700 0.166 0.000 2.498 222 S HA 0.000 4.473 4.470 0.005 0.000 0.327 222 S CA 0.000 58.272 58.200 0.120 0.000 1.107 222 S CB 0.000 63.251 63.200 0.084 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517