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 2i0q_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.976 176.000 -0.039 0.000 1.003 9 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 9 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 10 Q N 0.955 120.732 119.800 -0.039 0.000 2.296 10 Q HA 0.318 4.657 4.340 -0.001 0.000 0.263 10 Q C 0.582 176.517 176.000 -0.108 0.000 1.026 10 Q CA 0.648 56.409 55.803 -0.071 0.000 0.912 10 Q CB 1.112 29.824 28.738 -0.043 0.000 1.198 10 Q HN 0.785 nan 8.270 nan 0.000 0.407 11 Q N 1.665 121.342 119.800 -0.205 0.000 2.331 11 Q HA 0.054 4.393 4.340 -0.001 0.000 0.203 11 Q C -0.028 175.770 176.000 -0.337 0.000 0.944 11 Q CA 0.621 56.264 55.803 -0.268 0.000 0.892 11 Q CB 0.428 28.947 28.738 -0.365 0.000 0.983 11 Q HN 0.585 nan 8.270 nan 0.000 0.482 12 S N -0.210 115.256 115.700 -0.390 0.000 2.416 12 S HA 0.381 4.851 4.470 -0.001 0.000 0.287 12 S C 0.855 175.397 174.600 -0.096 0.000 1.139 12 S CA -0.203 57.877 58.200 -0.200 0.000 1.058 12 S CB 1.197 64.390 63.200 -0.012 0.000 0.967 12 S HN 0.323 nan 8.310 nan 0.000 0.495 13 A N 5.653 128.399 122.820 -0.123 0.000 1.933 13 A HA 0.054 4.373 4.320 -0.001 0.000 0.218 13 A C 1.647 179.246 177.584 0.024 0.000 1.175 13 A CA 1.187 53.173 52.037 -0.085 0.000 0.628 13 A CB -0.780 18.126 19.000 -0.157 0.000 0.814 13 A HN 0.913 nan 8.150 nan 0.000 0.444 14 F N -0.396 119.484 119.950 -0.117 0.000 2.206 14 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 14 F C 2.444 177.969 175.800 -0.458 0.000 1.090 14 F CA 1.276 59.084 58.000 -0.321 0.000 1.323 14 F CB -0.027 38.698 39.000 -0.459 0.000 1.028 14 F HN 0.189 nan 8.300 nan 0.000 0.492 15 K N 0.841 121.104 120.400 -0.228 0.000 2.025 15 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 15 K C 2.160 178.682 176.600 -0.130 0.000 1.049 15 K CA 1.463 57.503 56.287 -0.411 0.000 0.933 15 K CB -0.246 32.023 32.500 -0.386 0.000 0.714 15 K HN 0.211 nan 8.250 nan 0.000 0.438 16 Q N 0.360 120.146 119.800 -0.024 0.000 2.084 16 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 16 Q C 2.123 178.206 176.000 0.139 0.000 0.978 16 Q CA 1.291 57.127 55.803 0.054 0.000 0.844 16 Q CB -0.031 28.734 28.738 0.046 0.000 0.898 16 Q HN 0.288 nan 8.270 nan 0.000 0.426 17 L N -0.286 121.053 121.223 0.194 0.000 2.027 17 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 17 L C 1.882 178.971 176.870 0.365 0.000 1.074 17 L CA 1.730 56.759 54.840 0.314 0.000 0.745 17 L CB -0.671 41.628 42.059 0.399 0.000 0.898 17 L HN 0.274 nan 8.230 nan 0.000 0.433 18 Y N -0.537 119.786 120.300 0.038 0.000 2.242 18 Y HA -0.142 4.408 4.550 -0.001 0.000 0.291 18 Y C 2.647 178.759 175.900 0.353 0.000 1.137 18 Y CA 1.411 59.567 58.100 0.093 0.000 1.181 18 Y CB -1.394 36.950 38.460 -0.195 0.000 0.989 18 Y HN 0.171 nan 8.280 nan 0.000 0.527 19 T N -0.381 114.450 114.554 0.462 0.000 2.777 19 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 19 T C 1.757 176.636 174.700 0.299 0.000 1.040 19 T CA 1.499 63.856 62.100 0.428 0.000 1.141 19 T CB -0.153 68.875 68.868 0.266 0.000 0.868 19 T HN 0.386 nan 8.240 nan 0.000 0.444 20 E N 0.336 120.671 120.200 0.225 0.000 2.153 20 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 20 E C 2.130 178.817 176.600 0.145 0.000 0.988 20 E CA 0.667 57.168 56.400 0.169 0.000 0.811 20 E CB -0.188 29.597 29.700 0.142 0.000 0.746 20 E HN 0.230 nan 8.360 nan 0.000 0.466 21 L N -0.019 121.280 121.223 0.126 0.000 2.017 21 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 21 L C 1.927 178.724 176.870 -0.123 0.000 1.073 21 L CA 1.639 56.469 54.840 -0.016 0.000 0.745 21 L CB -0.443 41.527 42.059 -0.148 0.000 0.894 21 L HN 0.038 nan 8.230 nan 0.000 0.432 22 F N -0.331 119.584 119.950 -0.059 0.000 2.259 22 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 22 F C 1.933 177.777 175.800 0.073 0.000 1.088 22 F CA 0.890 58.778 58.000 -0.186 0.000 1.358 22 F CB -0.258 38.590 39.000 -0.252 0.000 1.040 22 F HN 0.215 nan 8.300 nan 0.000 0.505 23 N N -0.242 118.629 118.700 0.285 0.000 2.461 23 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 23 N C -0.222 175.410 175.510 0.202 0.000 1.134 23 N CA 0.524 53.731 53.050 0.262 0.000 0.878 23 N CB -0.221 38.398 38.487 0.219 0.000 0.972 23 N HN 0.264 nan 8.380 nan 0.000 0.456 24 N N 0.838 119.641 118.700 0.172 0.000 2.642 24 N HA 0.043 4.782 4.740 -0.001 0.000 0.308 24 N C -0.723 174.870 175.510 0.140 0.000 1.914 24 N CA -0.012 53.117 53.050 0.131 0.000 0.893 24 N CB 0.921 39.459 38.487 0.086 0.000 1.322 24 N HN -0.107 nan 8.380 nan 0.000 0.490 25 E N -0.105 120.234 120.200 0.231 0.000 2.604 25 E HA -0.236 4.113 4.350 -0.001 0.000 0.255 25 E C 0.974 177.699 176.600 0.210 0.000 1.164 25 E CA 1.029 57.609 56.400 0.300 0.000 0.737 25 E CB -1.732 28.097 29.700 0.215 0.000 1.317 25 E HN 0.712 nan 8.360 nan 0.000 0.417 26 G N -0.120 108.679 108.800 -0.002 0.000 2.203 26 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.263 26 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.263 26 G C -0.266 174.615 174.900 -0.032 0.000 1.012 26 G CA 0.247 45.218 45.100 -0.215 0.000 0.749 26 G HN 0.397 nan 8.290 nan 0.000 0.512 27 D N -0.732 119.697 120.400 0.049 0.000 2.396 27 D HA 0.430 5.069 4.640 -0.001 0.000 0.225 27 D C 1.073 177.436 176.300 0.105 0.000 1.121 27 D CA -0.983 53.068 54.000 0.084 0.000 0.853 27 D CB 0.134 40.981 40.800 0.079 0.000 1.043 27 D HN -0.038 nan 8.370 nan 0.000 0.500 28 F N 3.094 123.020 119.950 -0.039 0.000 2.202 28 F HA -0.205 4.322 4.527 -0.001 0.000 0.301 28 F C 2.339 178.124 175.800 -0.024 0.000 1.082 28 F CA 1.660 59.638 58.000 -0.036 0.000 1.313 28 F CB -0.226 38.747 39.000 -0.044 0.000 1.024 28 F HN 0.402 nan 8.300 nan 0.000 0.495 29 S N -0.578 115.082 115.700 -0.067 0.000 2.442 29 S HA -0.176 4.294 4.470 -0.001 0.000 0.236 29 S C 1.770 176.282 174.600 -0.146 0.000 1.007 29 S CA 0.999 59.109 58.200 -0.150 0.000 0.965 29 S CB -0.616 62.556 63.200 -0.046 0.000 0.773 29 S HN 0.507 nan 8.310 nan 0.000 0.504 30 K N 0.853 121.202 120.400 -0.085 0.000 2.426 30 K HA 0.239 4.558 4.320 -0.001 0.000 0.193 30 K C -0.132 176.429 176.600 -0.065 0.000 1.028 30 K CA -0.004 56.253 56.287 -0.050 0.000 1.047 30 K CB 0.129 32.633 32.500 0.005 0.000 0.821 30 K HN 0.248 nan 8.250 nan 0.000 0.513 31 V N 2.452 122.287 119.914 -0.132 0.000 2.614 31 V HA -0.014 4.106 4.120 -0.001 0.000 0.291 31 V C 0.494 176.508 176.094 -0.133 0.000 1.049 31 V CA -0.236 62.000 62.300 -0.106 0.000 1.038 31 V CB 1.372 33.121 31.823 -0.123 0.000 0.980 31 V HN 0.186 nan 8.190 nan 0.000 0.481 32 S N 3.576 119.250 115.700 -0.044 0.000 2.599 32 S HA -0.054 4.415 4.470 -0.001 0.000 0.303 32 S C 1.424 175.988 174.600 -0.060 0.000 1.267 32 S CA -0.061 58.120 58.200 -0.032 0.000 1.055 32 S CB 0.568 63.778 63.200 0.016 0.000 0.790 32 S HN 0.885 nan 8.310 nan 0.000 0.500 33 S N 2.467 118.131 115.700 -0.060 0.000 2.406 33 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 33 S C 1.912 176.506 174.600 -0.010 0.000 1.020 33 S CA 0.777 58.937 58.200 -0.067 0.000 0.965 33 S CB -0.290 62.875 63.200 -0.060 0.000 0.798 33 S HN 0.901 nan 8.310 nan 0.000 0.488 34 N N 1.841 120.551 118.700 0.017 0.000 2.626 34 N HA -0.038 4.702 4.740 -0.001 0.000 0.193 34 N C 0.816 176.380 175.510 0.090 0.000 1.213 34 N CA 0.450 53.529 53.050 0.048 0.000 0.914 34 N CB -0.302 38.209 38.487 0.040 0.000 0.994 34 N HN 0.410 nan 8.380 nan 0.000 0.447 35 L N -0.858 120.434 121.223 0.116 0.000 2.858 35 L HA 0.231 4.570 4.340 -0.001 0.000 0.251 35 L C 0.756 177.837 176.870 0.352 0.000 1.149 35 L CA -0.042 54.924 54.840 0.210 0.000 0.955 35 L CB 0.256 42.442 42.059 0.211 0.000 1.289 35 L HN -0.043 nan 8.230 nan 0.000 0.542 36 K N 1.373 121.902 120.400 0.215 0.000 2.862 36 K HA 0.059 4.378 4.320 -0.001 0.000 0.229 36 K C 0.169 176.883 176.600 0.190 0.000 1.107 36 K CA -0.170 56.205 56.287 0.147 0.000 1.222 36 K CB -0.003 32.422 32.500 -0.126 0.000 1.067 36 K HN 0.064 nan 8.250 nan 0.000 0.464 37 K N 0.238 120.842 120.400 0.340 0.000 2.095 37 K HA 0.379 4.698 4.320 -0.001 0.000 0.252 37 K C -2.748 174.139 176.600 0.479 0.000 0.977 37 K CA -2.105 54.359 56.287 0.296 0.000 0.900 37 K CB 0.046 32.671 32.500 0.208 0.000 1.060 37 K HN -0.055 nan 8.250 nan 0.000 0.449 38 P HA 0.033 nan 4.420 nan 0.000 0.265 38 P C -0.654 176.838 177.300 0.320 0.000 1.187 38 P CA 0.027 63.384 63.100 0.429 0.000 0.766 38 P CB 0.249 32.119 31.700 0.284 0.000 0.820 39 L N 2.957 124.328 121.223 0.246 0.000 2.282 39 L HA 0.391 4.731 4.340 -0.001 0.000 0.288 39 L C 0.989 177.930 176.870 0.119 0.000 1.033 39 L CA -0.539 54.362 54.840 0.103 0.000 0.807 39 L CB 1.094 43.117 42.059 -0.061 0.000 1.209 39 L HN 0.319 nan 8.230 nan 0.000 0.423 40 K N 3.441 123.897 120.400 0.092 0.000 2.292 40 K HA 0.467 4.786 4.320 -0.001 0.000 0.270 40 K C -1.366 175.283 176.600 0.081 0.000 1.062 40 K CA -0.406 55.939 56.287 0.096 0.000 0.916 40 K CB 0.623 33.170 32.500 0.078 0.000 1.166 40 K HN 0.644 nan 8.250 nan 0.000 0.458 41 C N 3.622 122.999 119.300 0.130 0.000 2.456 41 C HA 0.312 4.771 4.460 -0.001 0.000 0.325 41 C C -0.649 174.440 174.990 0.166 0.000 1.217 41 C CA -1.260 57.851 59.018 0.155 0.000 1.687 41 C CB 0.191 28.081 27.740 0.251 0.000 2.270 41 C HN 0.804 nan 8.230 nan 0.000 0.499 42 Y N 1.737 122.054 120.300 0.029 0.000 2.316 42 Y HA 0.509 5.058 4.550 -0.001 0.000 0.331 42 Y C -0.114 175.778 175.900 -0.014 0.000 1.083 42 Y CA -0.176 57.922 58.100 -0.003 0.000 1.206 42 Y CB 0.722 39.154 38.460 -0.047 0.000 1.195 42 Y HN 0.528 nan 8.280 nan 0.000 0.497 43 V N 8.741 128.282 119.914 -0.622 0.000 2.389 43 V HA 0.072 4.191 4.120 -0.001 0.000 0.264 43 V C 1.021 176.660 176.094 -0.758 0.000 1.049 43 V CA -0.183 61.769 62.300 -0.581 0.000 0.932 43 V CB 0.891 32.389 31.823 -0.541 0.000 1.011 43 V HN 0.953 nan 8.190 nan 0.000 0.475 44 K N 3.964 124.137 120.400 -0.377 0.000 2.076 44 K HA 0.087 4.407 4.320 -0.001 0.000 0.204 44 K C 0.396 176.837 176.600 -0.265 0.000 1.051 44 K CA 0.985 57.154 56.287 -0.195 0.000 0.949 44 K CB 0.430 32.856 32.500 -0.124 0.000 0.726 44 K HN 0.807 nan 8.250 nan 0.000 0.443 45 E N -1.219 118.771 120.200 -0.351 0.000 2.408 45 E HA 0.107 4.456 4.350 -0.001 0.000 0.275 45 E C -0.571 175.757 176.600 -0.454 0.000 0.935 45 E CA -0.360 55.862 56.400 -0.297 0.000 0.775 45 E CB 2.095 31.672 29.700 -0.204 0.000 1.277 45 E HN 0.152 nan 8.360 nan 0.000 0.455 46 S N 0.220 115.760 115.700 -0.267 0.000 2.649 46 S HA 0.212 4.682 4.470 -0.001 0.000 0.246 46 S C -0.304 174.419 174.600 0.205 0.000 1.057 46 S CA -0.217 57.883 58.200 -0.167 0.000 1.051 46 S CB 0.456 63.611 63.200 -0.076 0.000 1.018 46 S HN 0.564 nan 8.310 nan 0.000 0.569 47 Y N 0.935 121.204 120.300 -0.052 0.000 2.522 47 Y HA 0.446 4.995 4.550 -0.001 0.000 0.326 47 Y C -2.766 173.047 175.900 -0.145 0.000 1.198 47 Y CA -1.193 56.845 58.100 -0.102 0.000 1.112 47 Y CB 0.878 39.246 38.460 -0.153 0.000 1.342 47 Y HN -0.090 nan 8.280 nan 0.000 0.460 48 P HA 0.017 nan 4.420 nan 0.000 0.226 48 P C -0.825 175.931 177.300 -0.908 0.000 1.153 48 P CA 1.324 63.561 63.100 -1.439 0.000 0.777 48 P CB 0.194 31.224 31.700 -1.118 0.000 0.794 49 H N -0.879 118.061 119.070 -0.216 0.000 2.646 49 H HA 0.214 4.769 4.556 -0.001 0.000 0.328 49 H C -0.956 174.375 175.328 0.006 0.000 0.998 49 H CA -1.061 54.962 56.048 -0.043 0.000 1.225 49 H CB 0.600 30.410 29.762 0.080 0.000 1.457 49 H HN -0.005 nan 8.280 nan 0.000 0.505 50 F N 5.141 125.106 119.950 0.026 0.000 2.434 50 F HA 0.256 4.783 4.527 -0.001 0.000 0.358 50 F C -0.684 175.094 175.800 -0.037 0.000 1.136 50 F CA -0.459 57.546 58.000 0.009 0.000 1.157 50 F CB 0.068 39.102 39.000 0.057 0.000 1.167 50 F HN 0.313 nan 8.300 nan 0.000 0.539 51 L N 7.813 128.959 121.223 -0.129 0.000 2.356 51 L HA 0.609 4.948 4.340 -0.001 0.000 0.277 51 L C -0.593 176.209 176.870 -0.113 0.000 0.996 51 L CA -1.220 53.583 54.840 -0.062 0.000 0.822 51 L CB 1.629 43.572 42.059 -0.193 0.000 1.256 51 L HN 0.366 nan 8.230 nan 0.000 0.413 52 V N -0.463 119.490 119.914 0.066 0.000 2.994 52 V HA 0.927 5.046 4.120 -0.001 0.000 0.318 52 V C 0.095 176.378 176.094 0.316 0.000 1.085 52 V CA -0.328 62.051 62.300 0.131 0.000 0.998 52 V CB 1.741 33.686 31.823 0.203 0.000 1.063 52 V HN 0.867 nan 8.190 nan 0.000 0.447 53 T N -1.031 113.729 114.554 0.343 0.000 2.888 53 T HA 0.614 4.964 4.350 -0.001 0.000 0.288 53 T C -0.322 174.459 174.700 0.135 0.000 1.063 53 T CA 0.166 62.477 62.100 0.352 0.000 1.010 53 T CB 2.039 71.028 68.868 0.203 0.000 1.214 53 T HN 0.960 nan 8.240 nan 0.000 0.533 54 D N -1.810 118.510 120.400 -0.133 0.000 2.540 54 D HA 0.297 4.936 4.640 -0.001 0.000 0.229 54 D C 1.399 177.571 176.300 -0.213 0.000 1.250 54 D CA 0.270 54.029 54.000 -0.401 0.000 0.817 54 D CB -0.201 40.010 40.800 -0.982 0.000 1.060 54 D HN 1.319 nan 8.370 nan 0.000 0.508 55 G N -0.153 108.509 108.800 -0.229 0.000 2.176 55 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.232 55 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.232 55 G C 0.359 174.816 174.900 -0.738 0.000 0.986 55 G CA 0.462 45.280 45.100 -0.470 0.000 0.643 55 G HN 0.402 nan 8.290 nan 0.000 0.522 56 Y N -1.609 118.552 120.300 -0.231 0.000 2.844 56 Y HA 0.586 5.135 4.550 -0.001 0.000 0.256 56 Y C 0.869 176.398 175.900 -0.619 0.000 1.134 56 Y CA -0.373 57.469 58.100 -0.431 0.000 1.209 56 Y CB 0.572 38.764 38.460 -0.446 0.000 1.418 56 Y HN 0.147 nan 8.280 nan 0.000 0.459 57 F N 0.138 120.141 119.950 0.089 0.000 2.593 57 F HA 0.487 5.013 4.527 -0.001 0.000 0.320 57 F C -0.862 175.024 175.800 0.143 0.000 1.060 57 F CA -1.726 56.278 58.000 0.007 0.000 0.940 57 F CB 1.799 40.723 39.000 -0.127 0.000 1.268 57 F HN -0.191 nan 8.300 nan 0.000 0.475 58 F N 1.069 121.180 119.950 0.269 0.000 2.480 58 F HA 0.875 5.401 4.527 -0.001 0.000 0.329 58 F C -1.061 174.786 175.800 0.078 0.000 1.091 58 F CA -1.586 56.523 58.000 0.182 0.000 0.972 58 F CB 0.870 39.938 39.000 0.113 0.000 1.150 58 F HN 0.362 nan 8.300 nan 0.000 0.467 59 V N 0.145 120.185 119.914 0.210 0.000 3.040 59 V HA 0.965 5.084 4.120 -0.001 0.000 0.312 59 V C -0.634 175.473 176.094 0.022 0.000 1.115 59 V CA -1.097 61.185 62.300 -0.030 0.000 0.998 59 V CB 1.191 32.719 31.823 -0.491 0.000 1.042 59 V HN 1.389 nan 8.190 nan 0.000 0.433 60 A N 3.860 126.661 122.820 -0.032 0.000 2.280 60 A HA 0.826 5.145 4.320 -0.001 0.000 0.320 60 A C -2.267 175.118 177.584 -0.331 0.000 1.366 60 A CA -1.663 50.280 52.037 -0.157 0.000 0.938 60 A CB 0.154 19.006 19.000 -0.248 0.000 1.157 60 A HN 0.801 nan 8.150 nan 0.000 0.536 61 P HA 0.247 nan 4.420 nan 0.000 0.279 61 P C -1.391 175.305 177.300 -1.006 0.000 1.239 61 P CA 0.060 62.780 63.100 -0.634 0.000 0.789 61 P CB 0.593 31.851 31.700 -0.738 0.000 0.933 62 Y N 1.696 121.569 120.300 -0.712 0.000 2.369 62 Y HA 0.362 4.912 4.550 -0.001 0.000 0.337 62 Y C 0.334 175.849 175.900 -0.642 0.000 0.961 62 Y CA -0.382 57.369 58.100 -0.581 0.000 1.186 62 Y CB 0.628 38.889 38.460 -0.332 0.000 1.139 62 Y HN 0.196 nan 8.280 nan 0.000 0.494 63 F N 1.894 121.711 119.950 -0.221 0.000 2.420 63 F HA 0.310 4.837 4.527 -0.001 0.000 0.352 63 F C 0.973 176.710 175.800 -0.106 0.000 1.108 63 F CA -0.974 56.879 58.000 -0.244 0.000 1.162 63 F CB 0.942 39.729 39.000 -0.355 0.000 1.118 63 F HN 0.377 nan 8.300 nan 0.000 0.510 64 T N -0.927 113.691 114.554 0.106 0.000 2.899 64 T HA 0.298 4.647 4.350 -0.001 0.000 0.295 64 T C 1.135 175.908 174.700 0.123 0.000 1.033 64 T CA -0.376 61.788 62.100 0.106 0.000 1.084 64 T CB 1.402 70.362 68.868 0.153 0.000 0.979 64 T HN 0.784 nan 8.240 nan 0.000 0.532 65 K N 0.974 121.432 120.400 0.096 0.000 2.281 65 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 65 K C 1.886 178.534 176.600 0.080 0.000 1.046 65 K CA 1.977 58.309 56.287 0.076 0.000 0.938 65 K CB -1.045 31.495 32.500 0.066 0.000 0.737 65 K HN 0.847 nan 8.250 nan 0.000 0.458 66 E N -0.204 120.062 120.200 0.110 0.000 2.112 66 E HA 0.184 4.533 4.350 -0.001 0.000 0.190 66 E C 2.396 179.087 176.600 0.150 0.000 0.979 66 E CA 1.089 57.559 56.400 0.118 0.000 0.814 66 E CB -0.261 29.515 29.700 0.127 0.000 0.762 66 E HN 0.542 nan 8.360 nan 0.000 0.460 67 A N 0.655 123.598 122.820 0.205 0.000 1.933 67 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 67 A C 2.404 180.155 177.584 0.279 0.000 1.175 67 A CA 1.364 53.581 52.037 0.302 0.000 0.628 67 A CB -0.653 18.571 19.000 0.372 0.000 0.814 67 A HN 0.152 nan 8.150 nan 0.000 0.444 68 V N 0.734 120.722 119.914 0.122 0.000 2.379 68 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 68 V C 2.193 178.184 176.094 -0.170 0.000 1.044 68 V CA 2.004 64.245 62.300 -0.098 0.000 1.036 68 V CB -0.946 30.751 31.823 -0.211 0.000 0.664 68 V HN 0.521 nan 8.190 nan 0.000 0.453 69 N N 0.072 118.752 118.700 -0.034 0.000 2.223 69 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 69 N C 1.865 177.421 175.510 0.077 0.000 1.016 69 N CA 1.447 54.519 53.050 0.036 0.000 0.863 69 N CB -0.188 38.337 38.487 0.062 0.000 0.983 69 N HN 0.679 nan 8.380 nan 0.000 0.429 70 E N -0.514 119.741 120.200 0.093 0.000 2.076 70 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 70 E C 1.718 178.371 176.600 0.089 0.000 0.979 70 E CA 0.390 56.843 56.400 0.088 0.000 0.807 70 E CB -0.131 29.642 29.700 0.121 0.000 0.761 70 E HN 0.267 nan 8.360 nan 0.000 0.454 71 F N 1.287 121.212 119.950 -0.042 0.000 2.102 71 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 71 F C 2.133 177.985 175.800 0.086 0.000 1.105 71 F CA 2.191 60.151 58.000 -0.065 0.000 1.239 71 F CB -0.344 38.404 39.000 -0.420 0.000 0.991 71 F HN 0.128 nan 8.300 nan 0.000 0.474 72 H N -0.863 118.326 119.070 0.198 0.000 2.289 72 H HA -0.155 4.400 4.556 -0.001 0.000 0.296 72 H C 1.909 177.211 175.328 -0.043 0.000 1.091 72 H CA 0.721 56.826 56.048 0.095 0.000 1.274 72 H CB -0.247 29.573 29.762 0.096 0.000 1.364 72 H HN 0.337 nan 8.280 nan 0.000 0.490 73 A N -0.065 122.806 122.820 0.085 0.000 2.327 73 A HA 0.197 4.516 4.320 -0.001 0.000 0.228 73 A C 1.865 179.351 177.584 -0.165 0.000 1.275 73 A CA 0.900 52.917 52.037 -0.034 0.000 0.875 73 A CB -0.285 18.713 19.000 -0.004 0.000 0.925 73 A HN 0.514 nan 8.150 nan 0.000 0.493 74 K N -1.156 119.064 120.400 -0.301 0.000 2.511 74 K HA 0.531 4.851 4.320 -0.001 0.000 0.209 74 K C -0.029 175.897 176.600 -1.124 0.000 1.301 74 K CA 0.403 56.303 56.287 -0.646 0.000 0.967 74 K CB 0.138 32.248 32.500 -0.651 0.000 1.109 74 K HN 0.413 nan 8.250 nan 0.000 0.561 75 F N 0.994 120.702 119.950 -0.404 0.000 2.708 75 F HA 0.253 4.779 4.527 -0.001 0.000 0.344 75 F C -1.996 173.615 175.800 -0.315 0.000 1.447 75 F CA -1.848 55.884 58.000 -0.447 0.000 1.140 75 F CB 2.425 40.925 39.000 -0.833 0.000 1.657 75 F HN -0.080 nan 8.300 nan 0.000 0.598 76 P HA -0.126 nan 4.420 nan 0.000 0.221 76 P C 1.017 178.302 177.300 -0.026 0.000 1.150 76 P CA 1.552 64.621 63.100 -0.052 0.000 0.800 76 P CB 0.137 31.795 31.700 -0.071 0.000 0.787 77 N N 0.009 118.703 118.700 -0.011 0.000 2.449 77 N HA 0.186 4.925 4.740 -0.001 0.000 0.191 77 N C 0.546 176.076 175.510 0.035 0.000 1.161 77 N CA 0.270 53.323 53.050 0.005 0.000 0.863 77 N CB -0.229 38.262 38.487 0.006 0.000 0.980 77 N HN 0.010 nan 8.380 nan 0.000 0.458 78 V N 1.243 121.195 119.914 0.063 0.000 2.448 78 V HA 0.316 4.435 4.120 -0.001 0.000 0.295 78 V C -0.711 175.522 176.094 0.233 0.000 1.025 78 V CA -1.290 61.090 62.300 0.133 0.000 0.859 78 V CB 1.445 33.347 31.823 0.132 0.000 0.988 78 V HN 0.442 nan 8.190 nan 0.000 0.431 79 N N 4.030 122.836 118.700 0.177 0.000 2.422 79 N HA 0.405 5.144 4.740 -0.001 0.000 0.266 79 N C 0.988 176.619 175.510 0.201 0.000 1.007 79 N CA -0.400 52.749 53.050 0.165 0.000 0.941 79 N CB 2.208 40.741 38.487 0.077 0.000 1.115 79 N HN 0.582 nan 8.380 nan 0.000 0.492 80 I N 1.869 122.557 120.570 0.197 0.000 2.163 80 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 80 I C 2.235 178.487 176.117 0.225 0.000 1.085 80 I CA 1.261 62.617 61.300 0.093 0.000 1.347 80 I CB -0.162 37.756 38.000 -0.136 0.000 1.044 80 I HN 0.446 nan 8.210 nan 0.000 0.408 81 V N -2.253 117.797 119.914 0.225 0.000 3.383 81 V HA -0.111 4.009 4.120 -0.001 0.000 0.272 81 V C 0.670 176.878 176.094 0.191 0.000 1.181 81 V CA 1.514 63.978 62.300 0.273 0.000 1.171 81 V CB -0.765 31.255 31.823 0.328 0.000 0.800 81 V HN 0.293 nan 8.190 nan 0.000 0.515 82 D N 0.007 120.496 120.400 0.149 0.000 2.501 82 D HA 0.333 4.972 4.640 -0.001 0.000 0.226 82 D C 1.249 177.589 176.300 0.067 0.000 1.198 82 D CA 0.125 54.181 54.000 0.094 0.000 0.830 82 D CB 0.596 41.443 40.800 0.078 0.000 1.014 82 D HN 0.449 nan 8.370 nan 0.000 0.496 83 L N 0.175 121.444 121.223 0.077 0.000 2.611 83 L HA 0.100 4.439 4.340 -0.001 0.000 0.229 83 L C 0.576 177.371 176.870 -0.124 0.000 1.137 83 L CA 0.276 55.131 54.840 0.025 0.000 0.901 83 L CB -0.144 41.998 42.059 0.139 0.000 1.098 83 L HN -0.187 nan 8.230 nan 0.000 0.456 84 T N 0.840 115.311 114.554 -0.137 0.000 2.905 84 T HA -0.128 4.221 4.350 -0.001 0.000 0.299 84 T C 1.018 175.594 174.700 -0.207 0.000 1.024 84 T CA 0.612 62.586 62.100 -0.210 0.000 1.151 84 T CB 0.420 69.215 68.868 -0.121 0.000 0.987 84 T HN 0.421 nan 8.240 nan 0.000 0.535 85 D N -0.282 119.906 120.400 -0.353 0.000 2.911 85 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 85 D C 0.277 176.388 176.300 -0.316 0.000 1.041 85 D CA 1.934 55.747 54.000 -0.311 0.000 1.013 85 D CB -0.823 39.953 40.800 -0.039 0.000 1.093 85 D HN 0.764 nan 8.370 nan 0.000 0.431 86 K N 0.314 120.527 120.400 -0.313 0.000 2.098 86 K HA 0.661 4.980 4.320 -0.001 0.000 0.258 86 K C 0.025 176.517 176.600 -0.181 0.000 0.973 86 K CA -0.025 56.166 56.287 -0.160 0.000 0.898 86 K CB 1.557 34.020 32.500 -0.063 0.000 1.057 86 K HN 0.095 nan 8.250 nan 0.000 0.447 87 V N 3.262 123.158 119.914 -0.031 0.000 2.439 87 V HA 0.530 4.650 4.120 -0.001 0.000 0.282 87 V C 0.357 176.495 176.094 0.074 0.000 1.039 87 V CA -0.515 61.807 62.300 0.038 0.000 0.913 87 V CB 0.497 32.379 31.823 0.098 0.000 0.983 87 V HN 0.845 nan 8.190 nan 0.000 0.460 88 I N 2.765 123.411 120.570 0.127 0.000 3.023 88 I HA 0.885 5.054 4.170 -0.001 0.000 0.312 88 I C -1.004 175.233 176.117 0.200 0.000 1.056 88 I CA -0.990 60.429 61.300 0.198 0.000 1.033 88 I CB 2.410 40.615 38.000 0.341 0.000 1.233 88 I HN 0.257 nan 8.210 nan 0.000 0.462 89 V N 4.231 124.284 119.914 0.233 0.000 2.525 89 V HA 0.436 4.556 4.120 -0.001 0.000 0.299 89 V C -0.207 176.070 176.094 0.305 0.000 1.034 89 V CA -0.343 62.091 62.300 0.224 0.000 0.863 89 V CB 1.677 33.608 31.823 0.180 0.000 0.999 89 V HN 0.523 nan 8.190 nan 0.000 0.423 90 I N 4.705 125.445 120.570 0.284 0.000 2.306 90 I HA 0.370 4.539 4.170 -0.001 0.000 0.288 90 I C 0.924 177.301 176.117 0.434 0.000 1.036 90 I CA -0.283 61.224 61.300 0.344 0.000 1.221 90 I CB 1.022 39.134 38.000 0.185 0.000 1.385 90 I HN 0.616 nan 8.210 nan 0.000 0.472 91 N N 3.678 122.631 118.700 0.420 0.000 2.278 91 N HA -0.022 4.717 4.740 -0.001 0.000 0.181 91 N C 0.473 176.209 175.510 0.376 0.000 1.023 91 N CA 0.839 54.110 53.050 0.369 0.000 0.862 91 N CB 0.120 38.771 38.487 0.273 0.000 1.003 91 N HN 0.486 nan 8.380 nan 0.000 0.431 92 N N 0.926 119.858 118.700 0.386 0.000 2.417 92 N HA 0.127 4.866 4.740 -0.001 0.000 0.274 92 N C -1.250 174.530 175.510 0.450 0.000 0.987 92 N CA -0.486 52.750 53.050 0.310 0.000 0.912 92 N CB 0.935 39.589 38.487 0.279 0.000 1.177 92 N HN 0.210 nan 8.380 nan 0.000 0.490 93 W N 1.525 122.972 121.300 0.244 0.000 3.146 93 W HA 0.561 5.221 4.660 -0.001 0.000 0.319 93 W C -1.461 175.090 176.519 0.053 0.000 1.258 93 W CA -0.954 56.455 57.345 0.106 0.000 1.189 93 W CB 0.001 29.472 29.460 0.018 0.000 1.412 93 W HN 0.460 nan 8.180 nan 0.000 0.567 94 S N 0.798 116.537 115.700 0.066 0.000 2.651 94 S HA 0.867 5.336 4.470 -0.001 0.000 0.279 94 S C -1.563 172.699 174.600 -0.563 0.000 1.148 94 S CA -1.006 56.879 58.200 -0.525 0.000 0.837 94 S CB 2.502 65.529 63.200 -0.288 0.000 1.138 94 S HN 0.555 nan 8.310 nan 0.000 0.478 95 L N 0.973 121.509 121.223 -1.145 0.000 2.381 95 L HA 0.769 5.108 4.340 -0.001 0.000 0.268 95 L C -0.723 175.882 176.870 -0.442 0.000 0.997 95 L CA -0.527 53.935 54.840 -0.631 0.000 0.818 95 L CB 2.024 43.803 42.059 -0.466 0.000 1.310 95 L HN 1.035 nan 8.230 nan 0.000 0.416 96 E N 2.253 122.237 120.200 -0.361 0.000 2.375 96 E HA 0.481 4.830 4.350 -0.001 0.000 0.280 96 E C -1.880 174.521 176.600 -0.331 0.000 0.972 96 E CA -0.987 55.248 56.400 -0.276 0.000 0.782 96 E CB 2.099 31.682 29.700 -0.195 0.000 1.229 96 E HN 0.159 nan 8.360 nan 0.000 0.439 97 L N 1.984 123.008 121.223 -0.332 0.000 2.375 97 L HA 0.492 4.831 4.340 -0.001 0.000 0.271 97 L C -0.081 176.692 176.870 -0.162 0.000 1.107 97 L CA -0.036 54.549 54.840 -0.426 0.000 0.806 97 L CB 0.649 42.194 42.059 -0.856 0.000 1.146 97 L HN 0.523 nan 8.230 nan 0.000 0.447 98 R N 2.700 123.101 120.500 -0.165 0.000 2.651 98 R HA 0.450 4.789 4.340 -0.001 0.000 0.278 98 R C -0.908 175.367 176.300 -0.043 0.000 1.010 98 R CA -0.854 55.200 56.100 -0.077 0.000 0.896 98 R CB 1.683 31.880 30.300 -0.172 0.000 1.211 98 R HN 0.516 nan 8.270 nan 0.000 0.456 99 R N 1.195 121.698 120.500 0.004 0.000 2.265 99 R HA 0.425 4.765 4.340 -0.001 0.000 0.314 99 R C 0.382 176.667 176.300 -0.024 0.000 1.053 99 R CA -0.477 55.625 56.100 0.004 0.000 0.931 99 R CB 0.978 31.291 30.300 0.022 0.000 1.024 99 R HN 0.489 nan 8.270 nan 0.000 0.457 100 V N -0.507 119.391 119.914 -0.027 0.000 3.167 100 V HA 0.474 4.594 4.120 -0.001 0.000 0.310 100 V C -0.716 175.373 176.094 -0.009 0.000 1.207 100 V CA -1.272 61.009 62.300 -0.032 0.000 1.059 100 V CB 2.297 34.079 31.823 -0.068 0.000 1.079 100 V HN 0.594 nan 8.190 nan 0.000 0.446 101 N N 0.940 119.638 118.700 -0.003 0.000 2.500 101 N HA 0.323 5.062 4.740 -0.001 0.000 0.236 101 N C 0.778 176.296 175.510 0.014 0.000 1.022 101 N CA 0.344 53.402 53.050 0.013 0.000 0.935 101 N CB 1.057 39.557 38.487 0.021 0.000 1.147 101 N HN 0.730 nan 8.380 nan 0.000 0.512 102 S N 1.963 117.671 115.700 0.014 0.000 2.469 102 S HA -0.087 4.382 4.470 -0.001 0.000 0.238 102 S C 1.625 176.259 174.600 0.058 0.000 0.998 102 S CA 0.974 59.190 58.200 0.027 0.000 0.957 102 S CB 0.003 63.219 63.200 0.027 0.000 0.764 102 S HN 0.731 nan 8.310 nan 0.000 0.514 103 A N 0.947 123.798 122.820 0.051 0.000 2.167 103 A HA 0.038 4.357 4.320 -0.001 0.000 0.214 103 A C 1.926 179.551 177.584 0.068 0.000 1.151 103 A CA 0.808 52.881 52.037 0.060 0.000 0.735 103 A CB -0.037 18.992 19.000 0.048 0.000 0.802 103 A HN 0.428 nan 8.150 nan 0.000 0.467 104 E N -1.697 118.543 120.200 0.066 0.000 2.367 104 E HA 0.170 4.520 4.350 -0.001 0.000 0.204 104 E C 0.067 176.730 176.600 0.105 0.000 0.840 104 E CA 0.383 56.830 56.400 0.078 0.000 1.051 104 E CB 0.462 30.198 29.700 0.060 0.000 1.051 104 E HN 0.256 nan 8.360 nan 0.000 0.509 105 V N 3.766 123.720 119.914 0.067 0.000 2.334 105 V HA 0.222 4.341 4.120 -0.001 0.000 0.267 105 V C 0.809 176.917 176.094 0.022 0.000 1.040 105 V CA -0.148 62.167 62.300 0.026 0.000 0.866 105 V CB 0.005 31.797 31.823 -0.052 0.000 1.019 105 V HN 0.567 nan 8.190 nan 0.000 0.468 106 F N 2.684 122.610 119.950 -0.040 0.000 2.502 106 F HA 0.018 4.545 4.527 -0.001 0.000 0.298 106 F C 1.593 177.380 175.800 -0.023 0.000 1.111 106 F CA 0.607 58.597 58.000 -0.016 0.000 1.445 106 F CB -0.481 38.510 39.000 -0.015 0.000 1.081 106 F HN 0.449 nan 8.300 nan 0.000 0.558 107 T N -0.308 113.814 114.554 -0.720 0.000 3.419 107 T HA 0.507 4.856 4.350 -0.001 0.000 0.228 107 T C 0.008 174.075 174.700 -1.054 0.000 0.939 107 T CA 0.129 61.816 62.100 -0.688 0.000 0.992 107 T CB -0.967 67.524 68.868 -0.628 0.000 1.186 107 T HN 0.475 nan 8.240 nan 0.000 0.612 108 S N 0.003 115.249 115.700 -0.757 0.000 2.643 108 S HA 0.697 5.166 4.470 -0.001 0.000 0.270 108 S C -1.987 172.640 174.600 0.046 0.000 1.166 108 S CA -1.049 56.730 58.200 -0.702 0.000 0.815 108 S CB 1.769 64.759 63.200 -0.350 0.000 1.139 108 S HN 0.403 nan 8.310 nan 0.000 0.472 109 Y N 0.464 120.796 120.300 0.054 0.000 2.482 109 Y HA 0.594 5.143 4.550 -0.001 0.000 0.334 109 Y C 0.099 176.032 175.900 0.055 0.000 1.091 109 Y CA 0.107 58.271 58.100 0.108 0.000 1.027 109 Y CB 1.595 40.153 38.460 0.163 0.000 1.306 109 Y HN 2.075 nan 8.280 nan 0.000 0.446 110 A N 4.101 126.563 122.820 -0.597 0.000 2.783 110 A HA -0.305 4.015 4.320 -0.001 0.000 0.292 110 A C 0.670 178.185 177.584 -0.115 0.000 1.495 110 A CA 1.454 53.216 52.037 -0.459 0.000 0.787 110 A CB -2.302 16.321 19.000 -0.629 0.000 1.017 110 A HN 1.354 nan 8.150 nan 0.000 0.516 111 N N -3.112 115.556 118.700 -0.054 0.000 2.782 111 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 111 N C -0.339 175.174 175.510 0.004 0.000 1.101 111 N CA 1.877 54.929 53.050 0.003 0.000 0.764 111 N CB -1.445 37.073 38.487 0.052 0.000 1.122 111 N HN 0.900 nan 8.380 nan 0.000 0.561 112 L N -0.080 121.144 121.223 0.003 0.000 2.381 112 L HA 0.568 4.907 4.340 -0.001 0.000 0.268 112 L C 0.070 176.978 176.870 0.063 0.000 0.997 112 L CA -0.564 54.288 54.840 0.020 0.000 0.818 112 L CB 2.578 44.675 42.059 0.063 0.000 1.310 112 L HN 0.049 nan 8.230 nan 0.000 0.416 113 E N 1.926 122.126 120.200 0.001 0.000 2.290 113 E HA 0.620 4.969 4.350 -0.001 0.000 0.274 113 E C -1.530 175.040 176.600 -0.049 0.000 0.889 113 E CA -0.731 55.640 56.400 -0.048 0.000 0.760 113 E CB 2.194 31.743 29.700 -0.252 0.000 1.206 113 E HN 0.663 nan 8.360 nan 0.000 0.419 114 A N 5.145 128.082 122.820 0.194 0.000 2.260 114 A HA 0.473 4.792 4.320 -0.001 0.000 0.312 114 A C -0.317 177.148 177.584 -0.199 0.000 1.321 114 A CA -0.498 51.439 52.037 -0.167 0.000 0.928 114 A CB 0.317 19.200 19.000 -0.194 0.000 1.158 114 A HN 0.601 nan 8.150 nan 0.000 0.542 115 R N 1.487 121.791 120.500 -0.328 0.000 2.368 115 R HA 0.398 4.738 4.340 -0.001 0.000 0.302 115 R C -0.964 175.171 176.300 -0.276 0.000 1.002 115 R CA -0.814 55.118 56.100 -0.281 0.000 0.929 115 R CB 1.525 31.505 30.300 -0.533 0.000 1.073 115 R HN 0.595 nan 8.270 nan 0.000 0.464 116 L N 5.120 126.275 121.223 -0.114 0.000 2.268 116 L HA 0.281 4.620 4.340 -0.001 0.000 0.289 116 L C -0.745 176.027 176.870 -0.164 0.000 1.064 116 L CA -0.147 54.598 54.840 -0.159 0.000 0.824 116 L CB 0.577 42.530 42.059 -0.177 0.000 1.202 116 L HN 0.467 nan 8.230 nan 0.000 0.433 117 I N 6.755 127.207 120.570 -0.197 0.000 2.322 117 I HA 0.169 4.338 4.170 -0.001 0.000 0.292 117 I C 0.019 175.922 176.117 -0.356 0.000 1.060 117 I CA -0.258 60.873 61.300 -0.283 0.000 1.309 117 I CB 0.942 38.759 38.000 -0.306 0.000 1.415 117 I HN 0.215 nan 8.210 nan 0.000 0.492 118 V N 7.445 127.134 119.914 -0.374 0.000 2.432 118 V HA 0.202 4.322 4.120 -0.001 0.000 0.275 118 V C 1.069 177.042 176.094 -0.202 0.000 1.043 118 V CA -0.343 61.820 62.300 -0.230 0.000 0.925 118 V CB 0.997 32.640 31.823 -0.301 0.000 0.985 118 V HN 0.641 nan 8.190 nan 0.000 0.466 119 H N 1.932 121.124 119.070 0.203 0.000 2.885 119 H HA 0.319 4.874 4.556 -0.001 0.000 0.260 119 H C 0.636 176.126 175.328 0.269 0.000 0.985 119 H CA 0.512 56.678 56.048 0.196 0.000 1.210 119 H CB 1.446 31.290 29.762 0.136 0.000 1.466 119 H HN 0.591 nan 8.280 nan 0.000 0.493 120 S N 0.385 116.357 115.700 0.454 0.000 2.590 120 S HA 0.425 4.894 4.470 -0.001 0.000 0.286 120 S C -1.662 173.286 174.600 0.580 0.000 1.147 120 S CA -0.799 57.685 58.200 0.473 0.000 0.963 120 S CB 0.008 63.410 63.200 0.336 0.000 1.124 120 S HN 0.263 nan 8.310 nan 0.000 0.458 121 F N 1.651 121.771 119.950 0.283 0.000 2.591 121 F HA 0.858 5.384 4.527 -0.001 0.000 0.309 121 F C -0.810 175.193 175.800 0.337 0.000 1.098 121 F CA -0.856 57.305 58.000 0.269 0.000 0.937 121 F CB 1.414 40.545 39.000 0.218 0.000 1.250 121 F HN 0.481 nan 8.300 nan 0.000 0.447 122 K N 1.441 121.956 120.400 0.192 0.000 2.316 122 K HA 0.768 5.087 4.320 -0.001 0.000 0.251 122 K C -3.558 172.990 176.600 -0.087 0.000 0.934 122 K CA -1.812 54.437 56.287 -0.065 0.000 0.802 122 K CB 1.806 34.340 32.500 0.057 0.000 1.171 122 K HN 0.656 nan 8.250 nan 0.000 0.426 123 P HA 0.332 nan 4.420 nan 0.000 0.297 123 P C -1.024 176.193 177.300 -0.139 0.000 1.331 123 P CA -0.431 62.581 63.100 -0.147 0.000 0.803 123 P CB 0.398 32.018 31.700 -0.133 0.000 0.929 124 N N 3.494 122.179 118.700 -0.024 0.000 3.131 124 N HA 0.173 4.913 4.740 -0.001 0.000 0.312 124 N C 0.310 175.827 175.510 0.011 0.000 1.433 124 N CA -0.455 52.597 53.050 0.003 0.000 1.141 124 N CB 0.008 38.518 38.487 0.038 0.000 1.431 124 N HN 0.319 nan 8.380 nan 0.000 0.523 125 L N 1.129 122.348 121.223 -0.005 0.000 2.516 125 L HA -0.124 4.215 4.340 -0.001 0.000 0.288 125 L C 1.712 178.593 176.870 0.019 0.000 1.246 125 L CA 0.649 55.494 54.840 0.008 0.000 0.844 125 L CB -0.089 41.972 42.059 0.003 0.000 1.106 125 L HN 0.517 nan 8.230 nan 0.000 0.509 126 Q N 0.594 120.408 119.800 0.024 0.000 2.452 126 Q HA -0.251 4.088 4.340 -0.001 0.000 0.248 126 Q C 0.329 176.347 176.000 0.031 0.000 0.874 126 Q CA 1.882 57.701 55.803 0.026 0.000 1.208 126 Q CB -2.520 26.231 28.738 0.022 0.000 1.569 126 Q HN 0.762 nan 8.270 nan 0.000 0.579 127 E N 0.382 120.604 120.200 0.038 0.000 2.081 127 E HA 0.495 4.844 4.350 -0.001 0.000 0.276 127 E C -0.439 176.192 176.600 0.051 0.000 0.950 127 E CA -1.204 55.220 56.400 0.041 0.000 0.776 127 E CB 0.604 30.330 29.700 0.044 0.000 1.094 127 E HN 0.315 nan 8.360 nan 0.000 0.402 128 R N 3.776 124.298 120.500 0.037 0.000 2.296 128 R HA 0.200 4.539 4.340 -0.001 0.000 0.323 128 R C -0.806 175.506 176.300 0.020 0.000 1.067 128 R CA -0.583 55.537 56.100 0.034 0.000 0.946 128 R CB -0.061 30.249 30.300 0.016 0.000 0.991 128 R HN 0.493 nan 8.270 nan 0.000 0.448 129 L N 3.358 124.595 121.223 0.024 0.000 2.350 129 L HA 0.285 4.625 4.340 -0.001 0.000 0.275 129 L C 0.316 177.134 176.870 -0.086 0.000 1.099 129 L CA 0.057 54.885 54.840 -0.020 0.000 0.808 129 L CB 0.744 42.803 42.059 -0.000 0.000 1.149 129 L HN 0.661 nan 8.230 nan 0.000 0.442 130 N N 5.300 123.949 118.700 -0.087 0.000 2.359 130 N HA 0.040 4.780 4.740 -0.001 0.000 0.261 130 N C -2.166 173.250 175.510 -0.156 0.000 1.267 130 N CA -1.018 51.971 53.050 -0.101 0.000 0.864 130 N CB 0.481 38.916 38.487 -0.087 0.000 1.063 130 N HN 0.433 nan 8.380 nan 0.000 0.474 131 P HA -0.016 nan 4.420 nan 0.000 0.268 131 P C -0.406 176.780 177.300 -0.191 0.000 1.208 131 P CA 0.061 63.060 63.100 -0.168 0.000 0.777 131 P CB 1.302 32.933 31.700 -0.115 0.000 0.875 132 T N -0.518 113.900 114.554 -0.226 0.000 2.645 132 T HA 0.443 4.792 4.350 -0.001 0.000 0.300 132 T C -0.591 173.975 174.700 -0.222 0.000 1.210 132 T CA -0.951 60.990 62.100 -0.265 0.000 1.034 132 T CB 1.001 69.638 68.868 -0.385 0.000 1.537 132 T HN 0.577 nan 8.240 nan 0.000 0.492 133 R N 0.421 120.767 120.500 -0.258 0.000 2.679 133 R HA 0.369 4.709 4.340 -0.001 0.000 0.269 133 R C -0.710 175.515 176.300 -0.125 0.000 1.076 133 R CA -0.568 55.441 56.100 -0.152 0.000 1.160 133 R CB -0.010 30.201 30.300 -0.148 0.000 1.054 133 R HN 0.638 nan 8.270 nan 0.000 0.507 134 Y N 3.582 123.807 120.300 -0.126 0.000 2.569 134 Y HA 0.133 4.683 4.550 -0.001 0.000 0.332 134 Y C -1.768 174.091 175.900 -0.069 0.000 1.120 134 Y CA -1.728 56.322 58.100 -0.083 0.000 1.416 134 Y CB 0.624 39.057 38.460 -0.045 0.000 1.210 134 Y HN 0.569 nan 8.280 nan 0.000 0.528 135 P HA 0.062 nan 4.420 nan 0.000 0.271 135 P C -1.028 176.376 177.300 0.173 0.000 1.220 135 P CA 0.173 63.219 63.100 -0.090 0.000 0.768 135 P CB 1.155 32.828 31.700 -0.044 0.000 0.848 136 V N 0.079 120.055 119.914 0.103 0.000 3.019 136 V HA 0.518 4.638 4.120 -0.001 0.000 0.317 136 V C 0.260 176.209 176.094 -0.242 0.000 1.094 136 V CA -1.385 60.993 62.300 0.130 0.000 1.000 136 V CB 1.522 33.408 31.823 0.107 0.000 1.060 136 V HN 0.415 nan 8.190 nan 0.000 0.443 137 N N 1.361 119.759 118.700 -0.505 0.000 2.440 137 N HA 0.019 4.758 4.740 -0.001 0.000 0.265 137 N C 0.575 175.921 175.510 -0.272 0.000 1.239 137 N CA -0.086 52.469 53.050 -0.826 0.000 0.909 137 N CB 0.864 39.214 38.487 -0.229 0.000 1.066 137 N HN 0.889 nan 8.380 nan 0.000 0.474 138 L N 5.055 126.048 121.223 -0.384 0.000 2.079 138 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 138 L C 1.137 177.700 176.870 -0.510 0.000 1.081 138 L CA 1.760 56.177 54.840 -0.705 0.000 0.752 138 L CB -0.712 40.681 42.059 -1.110 0.000 0.896 138 L HN 0.582 nan 8.230 nan 0.000 0.433 139 F N -0.384 119.482 119.950 -0.139 0.000 2.802 139 F HA 0.068 4.594 4.527 -0.001 0.000 0.302 139 F C 1.673 177.440 175.800 -0.055 0.000 1.211 139 F CA 0.210 58.239 58.000 0.047 0.000 1.431 139 F CB -0.227 38.826 39.000 0.089 0.000 1.114 139 F HN 0.039 nan 8.300 nan 0.000 0.567 140 R N -0.808 119.706 120.500 0.023 0.000 2.531 140 R HA 0.102 4.441 4.340 -0.001 0.000 0.316 140 R C -0.280 176.001 176.300 -0.031 0.000 0.955 140 R CA -0.078 56.019 56.100 -0.005 0.000 1.120 140 R CB -0.261 30.078 30.300 0.065 0.000 1.361 140 R HN 0.185 nan 8.270 nan 0.000 0.534 141 D N 1.307 121.683 120.400 -0.040 0.000 2.414 141 D HA -0.058 4.581 4.640 -0.001 0.000 0.242 141 D C 1.085 177.352 176.300 -0.056 0.000 1.129 141 D CA 0.188 54.192 54.000 0.006 0.000 0.885 141 D CB 0.917 41.662 40.800 -0.092 0.000 1.198 141 D HN -0.141 nan 8.370 nan 0.000 0.437 142 D N 2.625 123.013 120.400 -0.020 0.000 2.087 142 D HA -0.197 4.442 4.640 -0.001 0.000 0.192 142 D C 1.281 177.542 176.300 -0.064 0.000 0.993 142 D CA 1.402 55.373 54.000 -0.047 0.000 0.828 142 D CB 0.150 40.941 40.800 -0.015 0.000 0.968 142 D HN 0.637 nan 8.370 nan 0.000 0.448 143 E N -0.972 119.210 120.200 -0.029 0.000 2.077 143 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 143 E C 2.121 178.691 176.600 -0.050 0.000 0.989 143 E CA 0.591 56.972 56.400 -0.032 0.000 0.800 143 E CB -0.281 29.417 29.700 -0.004 0.000 0.746 143 E HN 0.282 nan 8.360 nan 0.000 0.452 144 F N 1.974 121.780 119.950 -0.241 0.000 2.134 144 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 144 F C 2.034 177.643 175.800 -0.318 0.000 1.097 144 F CA 1.398 59.206 58.000 -0.320 0.000 1.264 144 F CB 0.041 38.749 39.000 -0.486 0.000 1.001 144 F HN -0.198 nan 8.300 nan 0.000 0.479 145 K N -0.732 119.436 120.400 -0.386 0.000 2.057 145 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 145 K C 1.968 178.416 176.600 -0.252 0.000 1.049 145 K CA 1.897 57.854 56.287 -0.550 0.000 0.931 145 K CB -0.466 31.605 32.500 -0.715 0.000 0.714 145 K HN 0.225 nan 8.250 nan 0.000 0.440 146 T N 0.409 114.854 114.554 -0.182 0.000 2.788 146 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 146 T C 1.851 176.495 174.700 -0.094 0.000 1.044 146 T CA 1.627 63.674 62.100 -0.089 0.000 1.139 146 T CB -0.275 68.550 68.868 -0.072 0.000 0.867 146 T HN 0.256 nan 8.240 nan 0.000 0.454 147 T N 1.990 116.431 114.554 -0.189 0.000 2.788 147 T HA 0.051 4.400 4.350 -0.001 0.000 0.268 147 T C 1.926 176.474 174.700 -0.253 0.000 1.044 147 T CA 0.825 62.826 62.100 -0.165 0.000 1.139 147 T CB -0.343 68.403 68.868 -0.204 0.000 0.867 147 T HN 0.342 nan 8.240 nan 0.000 0.454 148 I N 0.820 121.070 120.570 -0.534 0.000 2.394 148 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 148 I C 2.725 178.798 176.117 -0.073 0.000 1.136 148 I CA 1.147 62.104 61.300 -0.571 0.000 1.425 148 I CB -0.351 37.248 38.000 -0.669 0.000 1.079 148 I HN 0.301 nan 8.210 nan 0.000 0.425 149 Q N -0.353 119.464 119.800 0.028 0.000 2.119 149 Q HA -0.254 4.085 4.340 -0.001 0.000 0.201 149 Q C 2.168 178.265 176.000 0.162 0.000 0.972 149 Q CA 1.400 57.268 55.803 0.110 0.000 0.847 149 Q CB -0.313 28.488 28.738 0.105 0.000 0.903 149 Q HN 0.635 nan 8.270 nan 0.000 0.433 150 H N -0.285 118.811 119.070 0.043 0.000 2.353 150 H HA -0.166 4.389 4.556 -0.001 0.000 0.300 150 H C 1.921 177.357 175.328 0.180 0.000 1.090 150 H CA 1.235 57.323 56.048 0.067 0.000 1.327 150 H CB -0.040 29.741 29.762 0.031 0.000 1.383 150 H HN 0.250 nan 8.280 nan 0.000 0.508 151 F N 1.826 121.740 119.950 -0.060 0.000 2.134 151 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 151 F C 2.609 178.478 175.800 0.115 0.000 1.097 151 F CA 1.423 59.413 58.000 -0.016 0.000 1.264 151 F CB -0.145 38.913 39.000 0.096 0.000 1.001 151 F HN 0.012 nan 8.300 nan 0.000 0.479 152 R N -1.084 119.601 120.500 0.309 0.000 2.115 152 R HA -0.160 4.180 4.340 -0.001 0.000 0.226 152 R C 2.398 178.709 176.300 0.018 0.000 1.100 152 R CA 1.182 57.434 56.100 0.253 0.000 0.980 152 R CB -0.954 29.511 30.300 0.275 0.000 0.875 152 R HN 0.467 nan 8.270 nan 0.000 0.445 153 H N 0.724 119.761 119.070 -0.055 0.000 2.353 153 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 153 H C 1.295 176.540 175.328 -0.137 0.000 1.090 153 H CA 1.847 57.842 56.048 -0.089 0.000 1.327 153 H CB 0.323 30.087 29.762 0.004 0.000 1.383 153 H HN 0.045 nan 8.280 nan 0.000 0.508 154 T N 0.780 115.292 114.554 -0.070 0.000 2.708 154 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 154 T C 2.230 176.813 174.700 -0.195 0.000 1.037 154 T CA 1.413 63.420 62.100 -0.155 0.000 1.146 154 T CB -0.563 68.159 68.868 -0.242 0.000 0.865 154 T HN 0.503 nan 8.240 nan 0.000 0.435 155 A N 1.035 123.727 122.820 -0.214 0.000 1.930 155 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 155 A C 2.190 179.659 177.584 -0.192 0.000 1.175 155 A CA 1.028 52.976 52.037 -0.147 0.000 0.627 155 A CB -0.664 18.296 19.000 -0.065 0.000 0.815 155 A HN 0.321 nan 8.150 nan 0.000 0.443 156 L N -0.190 120.785 121.223 -0.414 0.000 2.027 156 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 156 L C 2.599 179.245 176.870 -0.374 0.000 1.074 156 L CA 1.928 56.391 54.840 -0.628 0.000 0.745 156 L CB -1.203 40.469 42.059 -0.644 0.000 0.898 156 L HN 0.484 nan 8.230 nan 0.000 0.433 157 Q N -1.461 118.131 119.800 -0.347 0.000 2.119 157 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 157 Q C 2.212 178.118 176.000 -0.157 0.000 0.972 157 Q CA 1.394 57.036 55.803 -0.267 0.000 0.847 157 Q CB -0.122 28.432 28.738 -0.306 0.000 0.903 157 Q HN 0.562 nan 8.270 nan 0.000 0.433 158 A N 1.034 123.777 122.820 -0.129 0.000 1.898 158 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 158 A C 2.265 179.819 177.584 -0.051 0.000 1.181 158 A CA 1.581 53.574 52.037 -0.073 0.000 0.620 158 A CB -0.681 18.285 19.000 -0.058 0.000 0.819 158 A HN 0.391 nan 8.150 nan 0.000 0.442 159 A N -0.438 122.361 122.820 -0.034 0.000 1.898 159 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 159 A C 2.103 179.678 177.584 -0.014 0.000 1.181 159 A CA 1.630 53.675 52.037 0.013 0.000 0.620 159 A CB -0.562 18.532 19.000 0.157 0.000 0.819 159 A HN 0.614 nan 8.150 nan 0.000 0.442 160 I N 0.402 120.936 120.570 -0.059 0.000 2.315 160 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 160 I C 1.601 177.687 176.117 -0.052 0.000 1.117 160 I CA 1.540 62.802 61.300 -0.064 0.000 1.404 160 I CB -0.366 37.570 38.000 -0.107 0.000 1.071 160 I HN 0.234 nan 8.210 nan 0.000 0.419 161 N N 0.509 119.175 118.700 -0.057 0.000 2.459 161 N HA -0.173 4.566 4.740 -0.001 0.000 0.181 161 N C 1.759 177.250 175.510 -0.032 0.000 1.046 161 N CA 0.803 53.827 53.050 -0.044 0.000 0.904 161 N CB -0.131 38.329 38.487 -0.046 0.000 0.964 161 N HN 0.519 nan 8.380 nan 0.000 0.444 162 K N 0.258 120.640 120.400 -0.029 0.000 2.166 162 K HA 0.050 4.369 4.320 -0.001 0.000 0.201 162 K C 1.490 178.078 176.600 -0.019 0.000 1.052 162 K CA 0.864 57.137 56.287 -0.022 0.000 0.969 162 K CB 0.208 32.695 32.500 -0.021 0.000 0.761 162 K HN -0.077 nan 8.250 nan 0.000 0.459 163 T N 0.842 115.385 114.554 -0.018 0.000 2.735 163 T HA 0.019 4.368 4.350 -0.001 0.000 0.256 163 T C 0.495 175.185 174.700 -0.017 0.000 1.042 163 T CA 0.571 62.661 62.100 -0.015 0.000 1.147 163 T CB 0.136 68.999 68.868 -0.009 0.000 0.865 163 T HN -0.092 nan 8.240 nan 0.000 0.421 164 V N 4.029 123.931 119.914 -0.020 0.000 2.427 164 V HA 0.363 4.483 4.120 -0.001 0.000 0.268 164 V C 0.083 176.165 176.094 -0.019 0.000 1.046 164 V CA -0.516 61.772 62.300 -0.020 0.000 0.970 164 V CB 0.032 31.840 31.823 -0.024 0.000 1.001 164 V HN 0.424 nan 8.190 nan 0.000 0.476 165 K N 2.485 122.875 120.400 -0.016 0.000 2.469 165 K HA 0.946 5.265 4.320 -0.001 0.000 0.254 165 K C 0.222 176.814 176.600 -0.012 0.000 0.939 165 K CA -0.134 56.145 56.287 -0.014 0.000 0.812 165 K CB 1.159 33.651 32.500 -0.014 0.000 1.301 165 K HN 2.004 nan 8.250 nan 0.000 0.433 166 G N 0.672 109.465 108.800 -0.011 0.000 2.598 166 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 166 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 166 G C -0.766 174.128 174.900 -0.010 0.000 1.302 166 G CA 0.346 45.440 45.100 -0.010 0.000 0.903 166 G HN 1.315 nan 8.290 nan 0.000 0.575 167 D N 0.653 121.048 120.400 -0.008 0.000 2.312 167 D HA 0.531 5.170 4.640 -0.001 0.000 0.252 167 D C 0.892 177.187 176.300 -0.009 0.000 1.150 167 D CA -0.096 53.899 54.000 -0.008 0.000 0.870 167 D CB 0.242 41.038 40.800 -0.007 0.000 1.153 167 D HN 0.385 nan 8.370 nan 0.000 0.457 168 N N 3.681 122.375 118.700 -0.009 0.000 2.217 168 N HA 0.089 4.828 4.740 -0.001 0.000 0.239 168 N C -0.597 174.908 175.510 -0.009 0.000 1.330 168 N CA -0.221 52.823 53.050 -0.010 0.000 0.838 168 N CB 0.524 39.004 38.487 -0.012 0.000 1.287 168 N HN 0.395 nan 8.380 nan 0.000 0.498 169 L N 1.530 122.748 121.223 -0.008 0.000 2.426 169 L HA 0.204 4.543 4.340 -0.001 0.000 0.271 169 L C 0.664 177.530 176.870 -0.007 0.000 1.169 169 L CA -0.272 54.563 54.840 -0.007 0.000 0.836 169 L CB 0.853 42.908 42.059 -0.007 0.000 1.112 169 L HN -0.234 nan 8.230 nan 0.000 0.465 170 V N 2.647 122.558 119.914 -0.006 0.000 2.599 170 V HA -0.093 4.027 4.120 -0.001 0.000 0.300 170 V C 0.662 176.753 176.094 -0.005 0.000 1.034 170 V CA -0.026 62.270 62.300 -0.005 0.000 1.115 170 V CB 0.711 32.531 31.823 -0.005 0.000 0.934 170 V HN 0.711 nan 8.190 nan 0.000 0.485 171 D N 3.629 124.026 120.400 -0.004 0.000 2.487 171 D HA -0.036 4.604 4.640 -0.001 0.000 0.243 171 D C 1.145 177.443 176.300 -0.003 0.000 1.154 171 D CA 0.093 54.091 54.000 -0.004 0.000 0.876 171 D CB 0.892 41.690 40.800 -0.003 0.000 1.161 171 D HN 0.601 nan 8.370 nan 0.000 0.478 172 I N 3.357 123.925 120.570 -0.003 0.000 2.530 172 I HA -0.322 3.848 4.170 -0.001 0.000 0.257 172 I C 2.187 178.303 176.117 -0.002 0.000 1.179 172 I CA 1.276 62.574 61.300 -0.003 0.000 1.440 172 I CB 0.090 38.088 38.000 -0.003 0.000 1.087 172 I HN 0.412 nan 8.210 nan 0.000 0.440 173 S N 0.231 115.929 115.700 -0.002 0.000 2.399 173 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 173 S C 1.921 176.520 174.600 -0.002 0.000 1.022 173 S CA 0.893 59.092 58.200 -0.002 0.000 0.983 173 S CB -0.461 62.738 63.200 -0.002 0.000 0.803 173 S HN 0.491 nan 8.310 nan 0.000 0.480 174 K N 0.962 121.361 120.400 -0.002 0.000 2.211 174 K HA 0.008 4.327 4.320 -0.001 0.000 0.203 174 K C 1.784 178.382 176.600 -0.002 0.000 1.050 174 K CA 1.447 57.732 56.287 -0.002 0.000 0.945 174 K CB -0.300 32.199 32.500 -0.003 0.000 0.732 174 K HN 0.579 nan 8.250 nan 0.000 0.451 175 V N -3.112 116.801 119.914 -0.002 0.000 3.578 175 V HA 0.371 4.490 4.120 -0.001 0.000 0.290 175 V C 0.365 176.458 176.094 -0.002 0.000 1.376 175 V CA -0.476 61.823 62.300 -0.002 0.000 1.083 175 V CB 0.139 31.960 31.823 -0.002 0.000 0.911 175 V HN 0.041 nan 8.190 nan 0.000 0.433 176 A N 0.368 123.187 122.820 -0.002 0.000 2.312 176 A HA 0.623 4.943 4.320 -0.001 0.000 0.326 176 A C 0.384 177.967 177.584 -0.001 0.000 1.172 176 A CA 0.308 52.344 52.037 -0.001 0.000 0.821 176 A CB 0.458 19.457 19.000 -0.002 0.000 1.166 176 A HN 0.645 nan 8.150 nan 0.000 0.493 177 D N 0.524 120.923 120.400 -0.001 0.000 2.689 177 D HA -0.179 4.460 4.640 -0.001 0.000 0.237 177 D C 0.832 177.132 176.300 -0.001 0.000 1.148 177 D CA 1.180 55.179 54.000 -0.001 0.000 0.656 177 D CB -0.729 40.070 40.800 -0.001 0.000 1.050 177 D HN 0.884 nan 8.370 nan 0.000 0.426 178 A N -0.164 122.656 122.820 -0.001 0.000 2.302 178 A HA 0.520 4.839 4.320 -0.001 0.000 0.219 178 A C 2.303 179.887 177.584 -0.001 0.000 1.243 178 A CA 0.890 52.927 52.037 -0.001 0.000 0.856 178 A CB -0.188 18.811 19.000 -0.001 0.000 0.893 178 A HN 0.601 nan 8.150 nan 0.000 0.491 179 A N -0.197 122.622 122.820 -0.001 0.000 1.940 179 A HA 0.064 4.383 4.320 -0.001 0.000 0.219 179 A C 1.962 179.546 177.584 -0.000 0.000 1.176 179 A CA 1.706 53.743 52.037 -0.000 0.000 0.631 179 A CB -0.661 18.338 19.000 -0.000 0.000 0.814 179 A HN 0.863 nan 8.150 nan 0.000 0.446 180 G N -0.811 107.988 108.800 -0.000 0.000 3.523 180 G HA2 0.374 4.333 3.960 -0.001 0.000 0.270 180 G HA3 0.374 4.333 3.960 -0.001 0.000 0.270 180 G C 0.201 175.101 174.900 -0.000 0.000 1.134 180 G CA -0.341 44.758 45.100 -0.000 0.000 0.825 180 G HN 0.431 nan 8.290 nan 0.000 0.534 181 K N 0.816 121.215 120.400 -0.001 0.000 2.259 181 K HA 0.563 4.882 4.320 -0.001 0.000 0.252 181 K C -0.579 176.021 176.600 -0.000 0.000 0.936 181 K CA -0.682 55.605 56.287 -0.001 0.000 0.810 181 K CB 2.112 34.612 32.500 -0.001 0.000 1.143 181 K HN -0.135 nan 8.250 nan 0.000 0.427 182 K N 1.078 121.478 120.400 -0.000 0.000 2.422 182 K HA 0.560 4.880 4.320 -0.001 0.000 0.251 182 K C -0.686 175.914 176.600 -0.000 0.000 0.933 182 K CA -0.750 55.537 56.287 -0.000 0.000 0.798 182 K CB 2.372 34.872 32.500 -0.000 0.000 1.238 182 K HN 0.896 nan 8.250 nan 0.000 0.428 183 G N 1.540 110.340 108.800 -0.000 0.000 2.672 183 G HA2 0.450 4.410 3.960 -0.001 0.000 0.292 183 G HA3 0.450 4.410 3.960 -0.001 0.000 0.292 183 G C -1.352 173.548 174.900 -0.000 0.000 1.375 183 G CA -0.688 44.412 45.100 -0.001 0.000 0.890 183 G HN 0.310 nan 8.290 nan 0.000 0.476 184 K N 0.792 121.192 120.400 -0.000 0.000 2.211 184 K HA 0.300 4.620 4.320 -0.001 0.000 0.275 184 K C 1.523 178.122 176.600 -0.000 0.000 1.024 184 K CA -0.603 55.684 56.287 -0.000 0.000 0.887 184 K CB 2.340 34.840 32.500 0.000 0.000 1.084 184 K HN 0.377 nan 8.250 nan 0.000 0.463 185 V N -0.537 119.377 119.914 -0.000 0.000 2.688 185 V HA -0.226 3.893 4.120 -0.001 0.000 0.256 185 V C 1.334 177.427 176.094 -0.001 0.000 1.084 185 V CA 1.848 64.148 62.300 -0.000 0.000 1.103 185 V CB -0.696 31.128 31.823 0.000 0.000 0.688 185 V HN 0.826 nan 8.190 nan 0.000 0.480 186 D N 1.478 121.878 120.400 -0.000 0.000 2.378 186 D HA 0.047 4.686 4.640 -0.001 0.000 0.227 186 D C 1.758 178.057 176.300 -0.001 0.000 1.012 186 D CA 1.095 55.095 54.000 -0.000 0.000 0.905 186 D CB 0.010 40.811 40.800 0.001 0.000 0.895 186 D HN 0.581 nan 8.370 nan 0.000 0.532 187 A N 0.604 123.423 122.820 -0.002 0.000 2.066 187 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 187 A C 2.228 179.809 177.584 -0.004 0.000 1.157 187 A CA 1.052 53.088 52.037 -0.003 0.000 0.670 187 A CB -0.791 18.207 19.000 -0.003 0.000 0.804 187 A HN 0.362 nan 8.150 nan 0.000 0.453 188 G N -0.650 108.148 108.800 -0.004 0.000 2.985 188 G HA2 0.316 4.275 3.960 -0.001 0.000 0.209 188 G HA3 0.316 4.275 3.960 -0.001 0.000 0.209 188 G C 0.406 175.302 174.900 -0.007 0.000 1.165 188 G CA -0.210 44.887 45.100 -0.006 0.000 0.776 188 G HN 0.436 nan 8.290 nan 0.000 0.541 189 I N 1.638 122.205 120.570 -0.006 0.000 2.352 189 I HA 0.219 4.388 4.170 -0.001 0.000 0.290 189 I C -0.556 175.556 176.117 -0.007 0.000 1.036 189 I CA -0.391 60.905 61.300 -0.006 0.000 1.336 189 I CB 1.724 39.723 38.000 -0.003 0.000 1.407 189 I HN -0.278 nan 8.210 nan 0.000 0.497 190 V N 7.065 126.972 119.914 -0.010 0.000 2.409 190 V HA 0.268 4.387 4.120 -0.001 0.000 0.291 190 V C 0.189 176.277 176.094 -0.010 0.000 1.020 190 V CA -1.098 61.195 62.300 -0.012 0.000 0.848 190 V CB 1.580 33.393 31.823 -0.017 0.000 0.990 190 V HN 0.562 nan 8.190 nan 0.000 0.430 191 K N 3.063 123.461 120.400 -0.003 0.000 2.412 191 K HA 0.263 4.582 4.320 -0.001 0.000 0.281 191 K C 1.180 177.785 176.600 0.008 0.000 1.027 191 K CA 0.299 56.590 56.287 0.007 0.000 0.989 191 K CB 1.366 33.871 32.500 0.008 0.000 0.935 191 K HN 0.805 nan 8.250 nan 0.000 0.475 192 A N 2.164 124.999 122.820 0.024 0.000 2.066 192 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 192 A C 1.002 178.631 177.584 0.075 0.000 1.157 192 A CA 1.054 53.106 52.037 0.026 0.000 0.670 192 A CB 0.197 19.194 19.000 -0.005 0.000 0.804 192 A HN 0.605 nan 8.150 nan 0.000 0.453 193 S N -3.834 111.913 115.700 0.077 0.000 2.570 193 S HA 0.545 5.014 4.470 -0.001 0.000 0.270 193 S C 0.426 175.026 174.600 0.001 0.000 1.149 193 S CA 0.105 58.327 58.200 0.037 0.000 0.837 193 S CB 1.391 64.603 63.200 0.020 0.000 1.124 193 S HN 0.834 nan 8.310 nan 0.000 0.465 194 A N 1.805 124.613 122.820 -0.020 0.000 2.209 194 A HA 0.261 4.581 4.320 -0.001 0.000 0.212 194 A C 1.103 178.667 177.584 -0.034 0.000 1.158 194 A CA 0.823 52.846 52.037 -0.023 0.000 0.742 194 A CB -1.134 17.851 19.000 -0.025 0.000 0.790 194 A HN 1.399 nan 8.150 nan 0.000 0.472 195 S N -0.485 115.183 115.700 -0.053 0.000 2.559 195 S HA 0.414 4.883 4.470 -0.001 0.000 0.282 195 S C 0.260 174.834 174.600 -0.044 0.000 1.336 195 S CA 0.225 58.385 58.200 -0.068 0.000 1.037 195 S CB 0.240 63.367 63.200 -0.122 0.000 0.853 195 S HN 0.847 nan 8.310 nan 0.000 0.523 196 K N 0.635 121.010 120.400 -0.041 0.000 2.174 196 K HA 0.684 5.003 4.320 -0.001 0.000 0.275 196 K C 0.716 177.303 176.600 -0.022 0.000 1.015 196 K CA -0.303 55.969 56.287 -0.026 0.000 0.933 196 K CB 0.083 32.569 32.500 -0.023 0.000 1.025 196 K HN 2.341 nan 8.250 nan 0.000 0.463 197 G N 0.829 109.624 108.800 -0.009 0.000 2.617 197 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.686 197 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.686 197 G C 0.164 175.071 174.900 0.012 0.000 1.214 197 G CA 0.271 45.371 45.100 0.000 0.000 0.796 197 G HN 0.970 nan 8.290 nan 0.000 0.654 198 D N -0.231 120.181 120.400 0.020 0.000 2.269 198 D HA -0.007 4.632 4.640 -0.001 0.000 0.208 198 D C 0.970 177.301 176.300 0.051 0.000 0.963 198 D CA 1.436 55.455 54.000 0.031 0.000 0.864 198 D CB 0.270 41.086 40.800 0.027 0.000 0.936 198 D HN 0.616 nan 8.370 nan 0.000 0.505 199 E N -0.249 119.983 120.200 0.053 0.000 2.283 199 E HA 0.088 4.437 4.350 -0.001 0.000 0.278 199 E C -0.836 175.826 176.600 0.103 0.000 1.027 199 E CA -0.753 55.700 56.400 0.088 0.000 0.843 199 E CB 0.497 30.244 29.700 0.079 0.000 1.062 199 E HN 0.056 nan 8.360 nan 0.000 0.401 200 F N 4.176 124.134 119.950 0.013 0.000 2.543 200 F HA 0.046 4.573 4.527 -0.001 0.000 0.375 200 F C 0.614 176.428 175.800 0.023 0.000 1.075 200 F CA 0.568 58.546 58.000 -0.037 0.000 1.225 200 F CB 0.714 39.657 39.000 -0.095 0.000 1.099 200 F HN 0.422 nan 8.300 nan 0.000 0.561 201 S N 1.673 116.907 115.700 -0.778 0.000 2.893 201 S HA 0.083 4.552 4.470 -0.001 0.000 0.258 201 S C 0.021 174.243 174.600 -0.630 0.000 1.034 201 S CA -0.408 57.535 58.200 -0.429 0.000 1.167 201 S CB -0.337 62.777 63.200 -0.143 0.000 1.137 201 S HN 0.609 nan 8.310 nan 0.000 0.650 202 D N 1.870 121.486 120.400 -1.307 0.000 2.801 202 D HA 0.341 4.980 4.640 -0.001 0.000 0.232 202 D C -0.765 175.175 176.300 -0.600 0.000 1.128 202 D CA -0.309 53.229 54.000 -0.768 0.000 1.003 202 D CB -0.859 39.623 40.800 -0.530 0.000 1.110 202 D HN 0.269 nan 8.370 nan 0.000 0.477 203 F N -0.328 119.456 119.950 -0.277 0.000 2.380 203 F HA 0.197 4.724 4.527 -0.001 0.000 0.319 203 F C 2.044 177.762 175.800 -0.137 0.000 1.113 203 F CA -0.571 57.384 58.000 -0.074 0.000 1.056 203 F CB 1.385 40.408 39.000 0.038 0.000 1.289 203 F HN 0.051 nan 8.300 nan 0.000 0.515 204 S N 0.168 115.971 115.700 0.170 0.000 2.540 204 S HA 0.163 4.632 4.470 -0.001 0.000 0.222 204 S C 0.091 174.742 174.600 0.084 0.000 1.008 204 S CA -0.485 57.753 58.200 0.064 0.000 0.939 204 S CB -0.850 62.390 63.200 0.065 0.000 0.865 204 S HN 0.406 nan 8.310 nan 0.000 0.499 205 F N 2.139 122.190 119.950 0.168 0.000 2.459 205 F HA 0.696 5.222 4.527 -0.001 0.000 0.346 205 F C 0.254 176.097 175.800 0.072 0.000 1.128 205 F CA -0.900 57.184 58.000 0.140 0.000 1.268 205 F CB 0.036 39.176 39.000 0.233 0.000 1.161 205 F HN 0.100 nan 8.300 nan 0.000 0.583 206 K N 3.181 123.690 120.400 0.182 0.000 2.262 206 K HA 0.182 4.501 4.320 -0.001 0.000 0.288 206 K C -0.173 176.513 176.600 0.145 0.000 1.090 206 K CA -0.361 55.960 56.287 0.056 0.000 0.918 206 K CB -0.363 32.177 32.500 0.066 0.000 1.139 206 K HN 0.895 nan 8.250 nan 0.000 0.462 207 E N 2.121 122.311 120.200 -0.017 0.000 2.376 207 E HA 0.245 4.594 4.350 -0.001 0.000 0.266 207 E C 0.789 177.412 176.600 0.039 0.000 1.009 207 E CA 0.000 56.460 56.400 0.100 0.000 0.902 207 E CB 0.552 30.223 29.700 -0.048 0.000 0.972 207 E HN 0.727 nan 8.360 nan 0.000 0.439 208 G N 2.825 111.640 108.800 0.025 0.000 2.664 208 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.242 208 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.242 208 G C 0.340 175.211 174.900 -0.049 0.000 1.225 208 G CA -0.034 45.045 45.100 -0.034 0.000 0.849 208 G HN 0.797 nan 8.290 nan 0.000 0.581 209 N N -2.059 116.612 118.700 -0.049 0.000 2.036 209 N HA -0.002 4.737 4.740 -0.001 0.000 0.228 209 N C 0.201 175.686 175.510 -0.041 0.000 1.368 209 N CA -0.246 52.778 53.050 -0.045 0.000 0.846 209 N CB -0.099 38.371 38.487 -0.029 0.000 1.145 209 N HN 0.264 nan 8.380 nan 0.000 0.502 210 T N 1.732 116.258 114.554 -0.046 0.000 2.778 210 T HA 0.295 4.645 4.350 -0.001 0.000 0.282 210 T C 0.483 175.162 174.700 -0.035 0.000 0.983 210 T CA 0.242 62.326 62.100 -0.025 0.000 1.193 210 T CB 0.107 68.961 68.868 -0.024 0.000 0.938 210 T HN 0.435 nan 8.240 nan 0.000 0.523 211 A N 4.632 127.450 122.820 -0.004 0.000 2.451 211 A HA 0.522 4.842 4.320 -0.001 0.000 0.266 211 A C 0.981 178.579 177.584 0.023 0.000 1.119 211 A CA -0.620 51.420 52.037 0.005 0.000 0.786 211 A CB 0.013 19.024 19.000 0.018 0.000 1.061 211 A HN 0.863 nan 8.150 nan 0.000 0.503 212 T N 0.618 115.190 114.554 0.030 0.000 2.940 212 T HA 0.688 5.037 4.350 -0.001 0.000 0.288 212 T C -0.237 174.514 174.700 0.085 0.000 1.045 212 T CA -0.841 61.299 62.100 0.066 0.000 1.018 212 T CB 0.841 69.776 68.868 0.113 0.000 1.151 212 T HN 0.398 nan 8.240 nan 0.000 0.529 213 L N 1.385 122.667 121.223 0.098 0.000 2.292 213 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 213 L C 0.586 177.514 176.870 0.097 0.000 1.065 213 L CA -0.984 53.911 54.840 0.092 0.000 0.806 213 L CB 1.261 43.371 42.059 0.086 0.000 1.175 213 L HN 0.730 nan 8.230 nan 0.000 0.431 214 K N 1.811 122.266 120.400 0.091 0.000 2.350 214 K HA 0.043 4.362 4.320 -0.001 0.000 0.279 214 K C 1.024 177.684 176.600 0.100 0.000 1.027 214 K CA -0.320 56.020 56.287 0.088 0.000 0.969 214 K CB 0.966 33.516 32.500 0.084 0.000 0.954 214 K HN 0.449 nan 8.250 nan 0.000 0.474 215 I N 4.500 125.124 120.570 0.091 0.000 2.335 215 I HA -0.210 3.959 4.170 -0.001 0.000 0.251 215 I C 1.654 177.913 176.117 0.236 0.000 1.129 215 I CA 1.729 63.117 61.300 0.145 0.000 1.402 215 I CB -0.203 37.870 38.000 0.121 0.000 1.069 215 I HN 0.824 nan 8.210 nan 0.000 0.424 216 A N -0.754 122.185 122.820 0.199 0.000 2.168 216 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 216 A C 1.751 179.484 177.584 0.247 0.000 1.152 216 A CA 1.615 53.812 52.037 0.268 0.000 0.716 216 A CB -0.534 18.563 19.000 0.162 0.000 0.794 216 A HN 0.445 nan 8.150 nan 0.000 0.465 217 D N -0.528 119.986 120.400 0.190 0.000 2.338 217 D HA 0.105 4.744 4.640 -0.001 0.000 0.208 217 D C 1.578 177.975 176.300 0.162 0.000 0.997 217 D CA 0.430 54.524 54.000 0.156 0.000 0.880 217 D CB -0.085 40.784 40.800 0.114 0.000 0.980 217 D HN 0.486 nan 8.370 nan 0.000 0.509 218 I N 0.263 120.939 120.570 0.177 0.000 3.111 218 I HA -0.126 4.044 4.170 -0.001 0.000 0.272 218 I C 1.767 178.005 176.117 0.201 0.000 1.268 218 I CA 0.269 61.670 61.300 0.168 0.000 1.467 218 I CB -0.020 38.045 38.000 0.109 0.000 1.087 218 I HN -0.131 nan 8.210 nan 0.000 0.467 219 F N 1.564 121.535 119.950 0.036 0.000 2.187 219 F HA -0.119 4.407 4.527 -0.001 0.000 0.295 219 F C 2.370 178.145 175.800 -0.042 0.000 1.091 219 F CA 1.532 59.498 58.000 -0.056 0.000 1.308 219 F CB -0.278 38.623 39.000 -0.165 0.000 1.030 219 F HN -0.046 nan 8.300 nan 0.000 0.487 220 V N -1.175 118.763 119.914 0.041 0.000 2.453 220 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 220 V C 1.958 178.010 176.094 -0.070 0.000 1.048 220 V CA 1.842 64.112 62.300 -0.050 0.000 1.049 220 V CB -1.196 30.650 31.823 0.039 0.000 0.672 220 V HN 0.431 nan 8.190 nan 0.000 0.457 221 Q N 0.369 120.168 119.800 -0.002 0.000 2.124 221 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 221 Q C 2.271 178.218 176.000 -0.089 0.000 0.977 221 Q CA 2.176 57.981 55.803 0.003 0.000 0.850 221 Q CB -0.140 28.677 28.738 0.131 0.000 0.901 221 Q HN 0.794 nan 8.270 nan 0.000 0.429 222 E N -0.527 119.607 120.200 -0.110 0.000 2.307 222 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 222 E C 0.572 177.028 176.600 -0.240 0.000 0.975 222 E CA 0.419 56.718 56.400 -0.167 0.000 0.878 222 E CB 0.673 30.326 29.700 -0.079 0.000 0.845 222 E HN -0.120 nan 8.360 nan 0.000 0.488 223 K N 0.339 120.511 120.400 -0.380 0.000 2.860 223 K HA 0.326 4.645 4.320 -0.001 0.000 0.204 223 K C -0.026 176.330 176.600 -0.407 0.000 1.127 223 K CA 0.242 56.253 56.287 -0.459 0.000 1.050 223 K CB 0.737 32.796 32.500 -0.735 0.000 0.745 223 K HN 0.449 nan 8.250 nan 0.000 0.459 224 G N 0.000 108.645 108.800 -0.259 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.004 45.100 -0.161 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925