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 2jky_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKQYISYNNV HQLCQVSAER IKNFKPDLII AIGGGGFIPA RILRTFLKEP DATA SEQUENCE GVPTIRIFAI ILSLYEDLNS VGSXXXEVGV KVSRTQWIDY EQCKLDLVGK DATA SEQUENCE NVLIVDEVDD TRTTLHYALS ELEKDAAEQA KAKGIDTEKS PEMKTNFGIF DATA SEQUENCE VLHDKQKPKK ADLPAEMLND KNRYFAAKTV PDKWYAYPWE STDIVFHTRM DATA SEQUENCE AIEQGNDIFI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.222 176.300 -0.130 0.000 2.045 5 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 5 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 6 K N 0.101 120.422 120.400 -0.132 0.000 2.263 6 K HA 0.298 4.630 4.320 0.021 0.000 0.272 6 K C -0.925 175.474 176.600 -0.335 0.000 1.033 6 K CA -0.587 55.560 56.287 -0.232 0.000 0.884 6 K CB 0.832 33.192 32.500 -0.232 0.000 1.107 6 K HN 0.234 nan 8.250 nan 0.000 0.460 7 Q N 3.750 123.248 119.800 -0.504 0.000 2.368 7 Q HA 0.151 4.503 4.340 0.021 0.000 0.256 7 Q C -1.187 174.560 176.000 -0.421 0.000 0.980 7 Q CA -0.475 55.071 55.803 -0.429 0.000 0.887 7 Q CB 0.925 29.302 28.738 -0.602 0.000 1.221 7 Q HN 0.498 nan 8.270 nan 0.000 0.458 8 Y N 2.441 122.563 120.300 -0.296 0.000 2.402 8 Y HA 0.159 4.721 4.550 0.020 0.000 0.333 8 Y C 0.602 176.330 175.900 -0.286 0.000 1.076 8 Y CA -0.195 57.642 58.100 -0.439 0.000 1.299 8 Y CB 0.708 38.780 38.460 -0.648 0.000 1.197 8 Y HN 0.360 nan 8.280 nan 0.000 0.517 9 I N 3.569 124.102 120.570 -0.062 0.000 2.354 9 I HA 0.205 4.387 4.170 0.021 0.000 0.292 9 I C 0.307 176.533 176.117 0.182 0.000 0.989 9 I CA -0.728 60.612 61.300 0.066 0.000 1.188 9 I CB 1.248 39.261 38.000 0.021 0.000 1.342 9 I HN 0.627 nan 8.210 nan 0.000 0.457 10 S N 5.222 121.020 115.700 0.164 0.000 2.645 10 S HA 0.305 4.787 4.470 0.021 0.000 0.266 10 S C 1.030 175.729 174.600 0.166 0.000 1.258 10 S CA -0.210 58.099 58.200 0.182 0.000 0.990 10 S CB 0.883 64.197 63.200 0.191 0.000 0.967 10 S HN 0.444 nan 8.310 nan 0.000 0.556 11 Y N 1.209 121.638 120.300 0.214 0.000 2.181 11 Y HA -0.083 4.479 4.550 0.020 0.000 0.288 11 Y C 2.512 178.570 175.900 0.263 0.000 1.146 11 Y CA 1.869 60.122 58.100 0.255 0.000 1.164 11 Y CB -0.733 37.857 38.460 0.217 0.000 0.982 11 Y HN 0.603 nan 8.280 nan 0.000 0.515 12 N N -0.109 118.807 118.700 0.359 0.000 2.223 12 N HA -0.194 4.559 4.740 0.021 0.000 0.185 12 N C 1.703 177.380 175.510 0.277 0.000 1.016 12 N CA 1.011 54.214 53.050 0.255 0.000 0.863 12 N CB -0.635 37.941 38.487 0.148 0.000 0.983 12 N HN 0.427 nan 8.380 nan 0.000 0.429 13 N N 0.896 119.773 118.700 0.294 0.000 2.084 13 N HA -0.116 4.636 4.740 0.021 0.000 0.190 13 N C 1.498 177.251 175.510 0.406 0.000 1.030 13 N CA 1.145 54.414 53.050 0.366 0.000 0.849 13 N CB 0.018 38.699 38.487 0.323 0.000 1.012 13 N HN -0.031 nan 8.380 nan 0.000 0.423 14 V N 0.712 120.853 119.914 0.377 0.000 2.287 14 V HA -0.225 3.907 4.120 0.021 0.000 0.248 14 V C 2.282 178.606 176.094 0.383 0.000 1.053 14 V CA 2.115 64.649 62.300 0.390 0.000 1.027 14 V CB -0.987 31.136 31.823 0.501 0.000 0.646 14 V HN 0.462 nan 8.190 nan 0.000 0.447 15 H N -0.047 119.207 119.070 0.307 0.000 2.319 15 H HA -0.199 4.370 4.556 0.021 0.000 0.299 15 H C 2.450 177.901 175.328 0.205 0.000 1.092 15 H CA 2.234 58.451 56.048 0.282 0.000 1.302 15 H CB 0.093 30.008 29.762 0.254 0.000 1.373 15 H HN 0.465 nan 8.280 nan 0.000 0.497 16 Q N -0.290 119.684 119.800 0.290 0.000 2.172 16 Q HA -0.083 4.269 4.340 0.021 0.000 0.200 16 Q C 2.508 178.602 176.000 0.156 0.000 0.964 16 Q CA 1.002 56.825 55.803 0.034 0.000 0.855 16 Q CB 0.159 28.672 28.738 -0.375 0.000 0.918 16 Q HN 0.519 nan 8.270 nan 0.000 0.444 17 L N -0.210 121.241 121.223 0.380 0.000 2.046 17 L HA -0.248 4.104 4.340 0.021 0.000 0.208 17 L C 2.541 179.546 176.870 0.225 0.000 1.077 17 L CA 0.926 55.989 54.840 0.371 0.000 0.747 17 L CB -0.495 41.733 42.059 0.282 0.000 0.896 17 L HN 0.351 nan 8.230 nan 0.000 0.432 18 C N -0.926 118.462 119.300 0.147 0.000 2.425 18 C HA -0.185 4.287 4.460 0.021 0.000 0.277 18 C C 2.843 177.622 174.990 -0.352 0.000 1.280 18 C CA 0.750 59.737 59.018 -0.051 0.000 1.744 18 C CB -0.792 26.949 27.740 0.000 0.000 1.989 18 C HN 0.560 nan 8.230 nan 0.000 0.491 19 Q N 1.099 120.564 119.800 -0.558 0.000 2.030 19 Q HA -0.197 4.155 4.340 0.021 0.000 0.204 19 Q C 2.129 177.797 176.000 -0.553 0.000 0.986 19 Q CA 2.628 57.760 55.803 -1.118 0.000 0.843 19 Q CB -0.088 28.114 28.738 -0.894 0.000 0.904 19 Q HN 0.657 nan 8.270 nan 0.000 0.420 20 V N -2.250 117.530 119.914 -0.222 0.000 3.380 20 V HA 0.019 4.151 4.120 0.021 0.000 0.268 20 V C 1.395 177.460 176.094 -0.049 0.000 1.168 20 V CA 1.497 63.755 62.300 -0.070 0.000 1.156 20 V CB 0.236 32.122 31.823 0.106 0.000 0.785 20 V HN 0.200 nan 8.190 nan 0.000 0.487 21 S N 0.527 116.161 115.700 -0.110 0.000 2.497 21 S HA 0.420 4.903 4.470 0.021 0.000 0.218 21 S C 2.158 176.597 174.600 -0.268 0.000 1.023 21 S CA 0.671 58.803 58.200 -0.113 0.000 0.913 21 S CB 0.384 63.541 63.200 -0.071 0.000 0.800 21 S HN 0.800 nan 8.310 nan 0.000 0.505 22 A N 2.383 125.015 122.820 -0.313 0.000 1.908 22 A HA -0.158 4.174 4.320 0.021 0.000 0.218 22 A C 2.051 179.528 177.584 -0.179 0.000 1.181 22 A CA 1.366 53.238 52.037 -0.276 0.000 0.627 22 A CB -0.404 18.477 19.000 -0.199 0.000 0.818 22 A HN 0.300 nan 8.150 nan 0.000 0.445 23 E N -0.118 120.011 120.200 -0.118 0.000 2.106 23 E HA -0.202 4.160 4.350 0.021 0.000 0.192 23 E C 2.237 178.826 176.600 -0.018 0.000 0.984 23 E CA 1.553 57.922 56.400 -0.051 0.000 0.806 23 E CB -0.363 29.322 29.700 -0.025 0.000 0.750 23 E HN 0.895 nan 8.360 nan 0.000 0.458 24 R N 0.456 120.958 120.500 0.002 0.000 2.153 24 R HA 0.090 4.443 4.340 0.021 0.000 0.218 24 R C 2.339 178.690 176.300 0.086 0.000 1.072 24 R CA 0.767 56.942 56.100 0.124 0.000 0.990 24 R CB -0.609 29.847 30.300 0.259 0.000 0.889 24 R HN 0.085 nan 8.270 nan 0.000 0.452 25 I N 1.675 122.045 120.570 -0.333 0.000 2.454 25 I HA -0.193 3.989 4.170 0.021 0.000 0.254 25 I C 1.997 178.026 176.117 -0.146 0.000 1.156 25 I CA 1.340 62.254 61.300 -0.643 0.000 1.433 25 I CB -0.178 37.319 38.000 -0.839 0.000 1.082 25 I HN 0.201 nan 8.210 nan 0.000 0.432 26 K N 0.648 121.000 120.400 -0.080 0.000 2.211 26 K HA -0.154 4.179 4.320 0.021 0.000 0.204 26 K C 1.711 178.336 176.600 0.043 0.000 1.047 26 K CA 1.118 57.396 56.287 -0.016 0.000 0.935 26 K CB -0.201 32.288 32.500 -0.018 0.000 0.728 26 K HN 0.357 nan 8.250 nan 0.000 0.452 27 N N 0.440 119.204 118.700 0.107 0.000 2.309 27 N HA -0.143 4.609 4.740 0.021 0.000 0.182 27 N C 1.465 177.096 175.510 0.202 0.000 1.018 27 N CA 0.849 53.986 53.050 0.145 0.000 0.876 27 N CB -0.183 38.412 38.487 0.180 0.000 0.972 27 N HN 0.149 nan 8.380 nan 0.000 0.434 28 F N 1.616 121.649 119.950 0.138 0.000 2.456 28 F HA 0.074 4.610 4.527 0.014 0.000 0.298 28 F C 0.235 176.067 175.800 0.052 0.000 1.104 28 F CA 0.393 58.483 58.000 0.150 0.000 1.435 28 F CB 0.048 39.226 39.000 0.296 0.000 1.078 28 F HN -0.218 nan 8.300 nan 0.000 0.546 29 K N 0.890 121.242 120.400 -0.080 0.000 3.653 29 K HA -0.163 4.170 4.320 0.021 0.000 0.275 29 K C -2.613 173.805 176.600 -0.302 0.000 0.962 29 K CA 0.356 56.538 56.287 -0.174 0.000 0.773 29 K CB -1.494 30.906 32.500 -0.167 0.000 1.463 29 K HN 0.233 nan 8.250 nan 0.000 0.450 30 P HA 0.045 nan 4.420 nan 0.000 0.275 30 P C -0.242 177.018 177.300 -0.068 0.000 1.227 30 P CA -0.061 62.992 63.100 -0.078 0.000 0.781 30 P CB 0.862 32.684 31.700 0.203 0.000 0.906 31 D N 1.358 121.716 120.400 -0.070 0.000 2.301 31 D HA 0.096 4.749 4.640 0.021 0.000 0.206 31 D C 0.815 177.130 176.300 0.025 0.000 0.979 31 D CA 0.989 54.966 54.000 -0.039 0.000 0.874 31 D CB 0.395 41.156 40.800 -0.064 0.000 0.968 31 D HN 0.401 nan 8.370 nan 0.000 0.510 32 L N -2.292 118.967 121.223 0.060 0.000 2.540 32 L HA 0.566 4.918 4.340 0.021 0.000 0.256 32 L C -1.368 175.585 176.870 0.140 0.000 1.001 32 L CA -1.048 53.873 54.840 0.135 0.000 0.843 32 L CB 2.254 44.435 42.059 0.203 0.000 1.436 32 L HN -0.350 nan 8.230 nan 0.000 0.410 33 I N 2.368 123.027 120.570 0.150 0.000 2.433 33 I HA 0.499 4.681 4.170 0.021 0.000 0.292 33 I C -0.756 175.443 176.117 0.136 0.000 1.001 33 I CA -0.458 60.907 61.300 0.109 0.000 1.119 33 I CB 2.046 40.066 38.000 0.034 0.000 1.289 33 I HN 0.489 nan 8.210 nan 0.000 0.438 34 I N 5.695 126.326 120.570 0.101 0.000 2.382 34 I HA 0.444 4.627 4.170 0.021 0.000 0.286 34 I C 0.291 176.400 176.117 -0.012 0.000 1.002 34 I CA -0.610 60.731 61.300 0.068 0.000 1.135 34 I CB 1.706 39.748 38.000 0.071 0.000 1.288 34 I HN 0.580 nan 8.210 nan 0.000 0.448 35 A N 6.800 129.548 122.820 -0.119 0.000 2.404 35 A HA 0.444 4.776 4.320 0.021 0.000 0.273 35 A C 0.822 178.325 177.584 -0.134 0.000 1.144 35 A CA -0.315 51.597 52.037 -0.207 0.000 0.806 35 A CB 0.016 18.695 19.000 -0.535 0.000 1.080 35 A HN 0.907 nan 8.150 nan 0.000 0.509 36 I N 0.412 120.959 120.570 -0.038 0.000 3.956 36 I HA 0.525 4.707 4.170 0.021 0.000 0.333 36 I C 0.699 176.869 176.117 0.088 0.000 1.302 36 I CA 0.255 61.574 61.300 0.032 0.000 1.122 36 I CB 0.146 38.177 38.000 0.051 0.000 1.013 36 I HN 0.542 nan 8.210 nan 0.000 0.405 37 G N -0.010 108.848 108.800 0.097 0.000 2.663 37 G HA2 0.419 4.391 3.960 0.021 0.000 0.299 37 G HA3 0.419 4.391 3.960 0.021 0.000 0.299 37 G C 0.391 175.464 174.900 0.289 0.000 1.372 37 G CA -0.237 44.969 45.100 0.177 0.000 0.781 37 G HN -0.071 nan 8.290 nan 0.000 0.491 38 G N -0.574 108.385 108.800 0.265 0.000 2.448 38 G HA2 0.171 4.144 3.960 0.021 0.000 0.219 38 G HA3 0.171 4.144 3.960 0.021 0.000 0.219 38 G C 1.579 176.538 174.900 0.099 0.000 1.127 38 G CA 1.776 47.000 45.100 0.207 0.000 0.766 38 G HN 1.287 nan 8.290 nan 0.000 0.552 39 G N 0.084 108.953 108.800 0.116 0.000 2.744 39 G HA2 0.245 4.217 3.960 0.021 0.000 0.211 39 G HA3 0.245 4.217 3.960 0.021 0.000 0.211 39 G C 1.428 176.203 174.900 -0.207 0.000 1.143 39 G CA 0.991 46.105 45.100 0.024 0.000 0.788 39 G HN 0.523 nan 8.290 nan 0.000 0.534 40 G N -0.096 108.653 108.800 -0.086 0.000 2.744 40 G HA2 0.155 4.127 3.960 0.021 0.000 0.211 40 G HA3 0.155 4.127 3.960 0.021 0.000 0.211 40 G C 1.256 176.057 174.900 -0.164 0.000 1.146 40 G CA -0.146 44.879 45.100 -0.125 0.000 0.787 40 G HN 0.280 nan 8.290 nan 0.000 0.534 41 F N 0.995 120.761 119.950 -0.307 0.000 2.075 41 F HA 0.030 4.570 4.527 0.022 0.000 0.297 41 F C 2.455 178.099 175.800 -0.260 0.000 1.113 41 F CA 0.831 58.683 58.000 -0.247 0.000 1.218 41 F CB -0.387 38.470 39.000 -0.239 0.000 0.984 41 F HN 0.019 nan 8.300 nan 0.000 0.472 42 I N -0.197 120.233 120.570 -0.233 0.000 2.163 42 I HA -0.166 4.016 4.170 0.021 0.000 0.240 42 I C -0.613 175.467 176.117 -0.062 0.000 1.081 42 I CA 1.559 62.760 61.300 -0.165 0.000 1.353 42 I CB -1.824 36.036 38.000 -0.233 0.000 1.054 42 I HN -0.025 nan 8.210 nan 0.000 0.407 43 P HA -0.186 nan 4.420 nan 0.000 0.215 43 P C 1.563 178.887 177.300 0.039 0.000 1.153 43 P CA 2.002 65.144 63.100 0.070 0.000 0.853 43 P CB -0.095 31.682 31.700 0.128 0.000 0.788 44 A N -0.285 122.524 122.820 -0.018 0.000 1.902 44 A HA -0.230 4.103 4.320 0.021 0.000 0.217 44 A C 2.411 179.961 177.584 -0.057 0.000 1.181 44 A CA 2.068 54.078 52.037 -0.045 0.000 0.623 44 A CB -1.072 17.871 19.000 -0.094 0.000 0.818 44 A HN 0.014 nan 8.150 nan 0.000 0.443 45 R N 0.191 120.662 120.500 -0.048 0.000 2.090 45 R HA 0.080 4.433 4.340 0.021 0.000 0.228 45 R C 1.714 177.981 176.300 -0.054 0.000 1.110 45 R CA 1.524 57.595 56.100 -0.048 0.000 0.973 45 R CB -0.734 29.551 30.300 -0.026 0.000 0.869 45 R HN 0.558 nan 8.270 nan 0.000 0.440 46 I N 0.180 120.730 120.570 -0.032 0.000 2.226 46 I HA -0.273 3.910 4.170 0.021 0.000 0.245 46 I C 2.074 178.169 176.117 -0.036 0.000 1.100 46 I CA 1.105 62.367 61.300 -0.064 0.000 1.374 46 I CB -0.331 37.647 38.000 -0.036 0.000 1.057 46 I HN 0.143 nan 8.210 nan 0.000 0.413 47 L N 0.517 121.720 121.223 -0.033 0.000 2.013 47 L HA -0.288 4.064 4.340 0.021 0.000 0.212 47 L C 2.853 179.687 176.870 -0.060 0.000 1.073 47 L CA 1.622 56.420 54.840 -0.071 0.000 0.753 47 L CB -0.648 41.294 42.059 -0.194 0.000 0.890 47 L HN 0.281 nan 8.230 nan 0.000 0.432 48 R N -0.457 119.995 120.500 -0.081 0.000 2.119 48 R HA -0.208 4.144 4.340 0.021 0.000 0.246 48 R C 2.133 178.370 176.300 -0.105 0.000 1.146 48 R CA 2.223 58.272 56.100 -0.085 0.000 0.962 48 R CB -0.362 29.887 30.300 -0.085 0.000 0.863 48 R HN 0.289 nan 8.270 nan 0.000 0.442 49 T N 0.251 114.708 114.554 -0.162 0.000 2.746 49 T HA -0.105 4.258 4.350 0.021 0.000 0.267 49 T C 1.262 175.785 174.700 -0.296 0.000 1.039 49 T CA 1.524 63.462 62.100 -0.270 0.000 1.142 49 T CB -0.215 68.410 68.868 -0.405 0.000 0.866 49 T HN 0.193 nan 8.240 nan 0.000 0.444 50 F N 0.624 120.508 119.950 -0.111 0.000 2.456 50 F HA 0.280 4.819 4.527 0.020 0.000 0.298 50 F C 1.853 177.591 175.800 -0.104 0.000 1.104 50 F CA 0.242 58.178 58.000 -0.107 0.000 1.435 50 F CB -0.421 38.494 39.000 -0.142 0.000 1.078 50 F HN 0.090 nan 8.300 nan 0.000 0.546 51 L N -0.656 120.589 121.223 0.037 0.000 2.418 51 L HA -0.032 4.320 4.340 0.021 0.000 0.218 51 L C 0.918 177.775 176.870 -0.022 0.000 1.125 51 L CA 0.217 55.049 54.840 -0.014 0.000 0.835 51 L CB -0.308 41.720 42.059 -0.051 0.000 0.953 51 L HN -0.169 nan 8.230 nan 0.000 0.454 52 K N 1.851 122.230 120.400 -0.035 0.000 2.412 52 K HA 0.119 4.451 4.320 0.021 0.000 0.281 52 K C -0.530 176.055 176.600 -0.026 0.000 1.027 52 K CA 0.476 56.739 56.287 -0.041 0.000 0.989 52 K CB 0.424 32.887 32.500 -0.062 0.000 0.935 52 K HN 0.089 nan 8.250 nan 0.000 0.475 53 E N 4.319 124.504 120.200 -0.024 0.000 2.343 53 E HA 0.359 4.721 4.350 0.021 0.000 0.270 53 E C -2.515 174.073 176.600 -0.020 0.000 0.895 53 E CA -2.507 53.883 56.400 -0.017 0.000 0.767 53 E CB 1.395 31.088 29.700 -0.012 0.000 1.248 53 E HN 0.409 nan 8.360 nan 0.000 0.440 54 P HA 0.034 nan 4.420 nan 0.000 0.265 54 P C 0.578 177.868 177.300 -0.017 0.000 1.193 54 P CA 0.841 63.931 63.100 -0.017 0.000 0.765 54 P CB 0.384 32.076 31.700 -0.013 0.000 0.823 55 G N 1.000 109.790 108.800 -0.018 0.000 2.162 55 G HA2 -0.195 3.777 3.960 0.021 0.000 0.260 55 G HA3 -0.195 3.777 3.960 0.021 0.000 0.260 55 G C -0.060 174.828 174.900 -0.020 0.000 0.976 55 G CA -0.030 45.059 45.100 -0.018 0.000 0.655 55 G HN 0.544 nan 8.290 nan 0.000 0.533 56 V N 1.530 121.430 119.914 -0.022 0.000 2.540 56 V HA 0.549 4.681 4.120 0.021 0.000 0.302 56 V C -1.836 174.241 176.094 -0.028 0.000 1.035 56 V CA -1.717 60.567 62.300 -0.026 0.000 0.873 56 V CB 2.045 33.853 31.823 -0.026 0.000 0.992 56 V HN 0.107 nan 8.190 nan 0.000 0.428 57 P HA 0.182 nan 4.420 nan 0.000 0.271 57 P C -0.076 177.203 177.300 -0.035 0.000 1.218 57 P CA -0.103 62.979 63.100 -0.030 0.000 0.780 57 P CB 0.228 31.911 31.700 -0.027 0.000 0.901 58 T N 3.013 117.544 114.554 -0.039 0.000 2.867 58 T HA 0.101 4.464 4.350 0.021 0.000 0.297 58 T C 0.746 175.420 174.700 -0.045 0.000 0.989 58 T CA 0.089 62.161 62.100 -0.047 0.000 1.159 58 T CB -0.195 68.641 68.868 -0.053 0.000 0.928 58 T HN 0.302 nan 8.240 nan 0.000 0.538 59 I N 3.683 124.226 120.570 -0.046 0.000 2.588 59 I HA 0.164 4.346 4.170 0.021 0.000 0.283 59 I C 0.593 176.681 176.117 -0.048 0.000 1.119 59 I CA -0.477 60.803 61.300 -0.035 0.000 1.419 59 I CB 0.425 38.407 38.000 -0.031 0.000 1.394 59 I HN 0.554 nan 8.210 nan 0.000 0.562 60 R N 7.781 128.267 120.500 -0.024 0.000 2.441 60 R HA 0.520 4.872 4.340 0.021 0.000 0.284 60 R C -0.648 175.594 176.300 -0.097 0.000 1.070 60 R CA -0.426 55.618 56.100 -0.093 0.000 1.047 60 R CB 0.769 31.054 30.300 -0.024 0.000 1.016 60 R HN 0.605 nan 8.270 nan 0.000 0.477 61 I N -0.938 119.456 120.570 -0.293 0.000 2.509 61 I HA 0.576 4.758 4.170 0.021 0.000 0.293 61 I C -1.029 174.805 176.117 -0.470 0.000 1.020 61 I CA -0.907 60.261 61.300 -0.219 0.000 1.088 61 I CB 1.406 39.306 38.000 -0.167 0.000 1.267 61 I HN 0.305 nan 8.210 nan 0.000 0.430 62 F N 3.412 123.301 119.950 -0.102 0.000 2.588 62 F HA 0.802 5.341 4.527 0.019 0.000 0.314 62 F C 0.103 175.787 175.800 -0.194 0.000 1.069 62 F CA -0.840 57.097 58.000 -0.105 0.000 0.931 62 F CB 2.312 41.276 39.000 -0.060 0.000 1.260 62 F HN 0.633 nan 8.300 nan 0.000 0.465 63 A N 3.661 126.469 122.820 -0.021 0.000 2.273 63 A HA 0.831 5.164 4.320 0.021 0.000 0.315 63 A C -1.216 176.377 177.584 0.015 0.000 1.256 63 A CA -0.486 51.444 52.037 -0.180 0.000 0.851 63 A CB 0.287 19.062 19.000 -0.375 0.000 1.172 63 A HN 0.555 nan 8.150 nan 0.000 0.508 64 I N 3.924 124.502 120.570 0.014 0.000 2.468 64 I HA 0.253 4.435 4.170 0.021 0.000 0.285 64 I C -0.425 175.740 176.117 0.080 0.000 1.039 64 I CA -0.405 60.929 61.300 0.056 0.000 1.074 64 I CB 1.564 39.580 38.000 0.027 0.000 1.228 64 I HN 0.556 nan 8.210 nan 0.000 0.436 65 I N 6.871 127.520 120.570 0.132 0.000 2.483 65 I HA 0.036 4.218 4.170 0.021 0.000 0.291 65 I C 0.542 176.800 176.117 0.235 0.000 1.112 65 I CA 0.484 61.897 61.300 0.189 0.000 1.350 65 I CB 0.270 38.407 38.000 0.229 0.000 1.419 65 I HN 0.412 nan 8.210 nan 0.000 0.523 66 L N 5.766 127.123 121.223 0.223 0.000 3.291 66 L HA 0.269 4.621 4.340 0.021 0.000 0.307 66 L C 0.108 177.205 176.870 0.379 0.000 1.303 66 L CA 0.019 55.051 54.840 0.320 0.000 0.949 66 L CB 0.265 42.397 42.059 0.123 0.000 1.375 66 L HN 0.457 nan 8.230 nan 0.000 0.596 67 S N -0.057 115.804 115.700 0.269 0.000 2.585 67 S HA 0.444 4.926 4.470 0.021 0.000 0.277 67 S C 0.990 175.575 174.600 -0.025 0.000 1.241 67 S CA -0.530 57.749 58.200 0.131 0.000 1.041 67 S CB 1.971 65.228 63.200 0.094 0.000 0.987 67 S HN 0.265 nan 8.310 nan 0.000 0.512 68 L N 1.005 122.114 121.223 -0.190 0.000 2.463 68 L HA 0.267 4.619 4.340 0.021 0.000 0.219 68 L C -0.539 175.923 176.870 -0.679 0.000 1.088 68 L CA 0.568 55.083 54.840 -0.542 0.000 0.849 68 L CB 0.031 41.614 42.059 -0.794 0.000 1.012 68 L HN 0.580 nan 8.230 nan 0.000 0.468 69 Y N -0.284 120.016 120.300 -0.001 0.000 2.693 69 Y HA 0.537 5.099 4.550 0.020 0.000 0.331 69 Y C -0.116 175.803 175.900 0.032 0.000 1.092 69 Y CA -1.491 56.624 58.100 0.024 0.000 1.131 69 Y CB 1.155 39.662 38.460 0.078 0.000 1.318 69 Y HN -0.079 nan 8.280 nan 0.000 0.510 70 E N -0.180 120.169 120.200 0.250 0.000 2.423 70 E HA 0.545 4.908 4.350 0.021 0.000 0.280 70 E C -2.168 174.548 176.600 0.194 0.000 1.030 70 E CA -1.060 55.447 56.400 0.178 0.000 0.812 70 E CB 2.953 32.712 29.700 0.098 0.000 1.313 70 E HN 0.463 nan 8.360 nan 0.000 0.456 71 D N 0.798 121.311 120.400 0.188 0.000 2.548 71 D HA 0.354 5.006 4.640 0.021 0.000 0.214 71 D C -0.938 175.467 176.300 0.174 0.000 1.345 71 D CA -0.244 53.874 54.000 0.197 0.000 0.945 71 D CB 1.124 42.099 40.800 0.290 0.000 1.499 71 D HN 0.554 nan 8.370 nan 0.000 0.579 72 L N 3.043 124.345 121.223 0.132 0.000 2.567 72 L HA 0.331 4.683 4.340 0.021 0.000 0.228 72 L C 1.455 178.379 176.870 0.090 0.000 1.046 72 L CA -0.118 54.790 54.840 0.114 0.000 1.013 72 L CB -0.020 42.096 42.059 0.094 0.000 1.944 72 L HN 0.274 nan 8.230 nan 0.000 0.510 73 N N -0.211 118.532 118.700 0.072 0.000 2.405 73 N HA 0.031 4.784 4.740 0.021 0.000 0.175 73 N C 0.231 175.768 175.510 0.044 0.000 1.051 73 N CA 0.369 53.450 53.050 0.053 0.000 0.899 73 N CB 0.477 38.989 38.487 0.041 0.000 1.000 73 N HN -0.023 nan 8.380 nan 0.000 0.451 74 S N 0.344 116.073 115.700 0.048 0.000 2.411 74 S HA 0.387 4.869 4.470 0.021 0.000 0.304 74 S C -0.902 173.716 174.600 0.030 0.000 1.098 74 S CA -0.460 57.753 58.200 0.022 0.000 1.068 74 S CB 0.917 64.120 63.200 0.004 0.000 1.032 74 S HN 0.083 nan 8.310 nan 0.000 0.511 75 V N 3.182 123.108 119.914 0.020 0.000 2.851 75 V HA 0.699 4.831 4.120 0.021 0.000 0.307 75 V C 0.207 176.305 176.094 0.006 0.000 1.129 75 V CA -0.575 61.745 62.300 0.032 0.000 0.932 75 V CB 2.074 33.946 31.823 0.083 0.000 1.024 75 V HN 0.761 nan 8.190 nan 0.000 0.426 76 G N 3.966 112.763 108.800 -0.005 0.000 3.636 76 G HA2 0.473 4.445 3.960 0.021 0.000 0.260 76 G HA3 0.473 4.445 3.960 0.021 0.000 0.260 76 G C 0.105 175.010 174.900 0.008 0.000 1.014 76 G CA 0.076 45.166 45.100 -0.017 0.000 1.797 76 G HN 0.706 nan 8.290 nan 0.000 0.637 82 V N -0.203 119.532 119.914 -0.300 0.000 2.346 82 V HA 0.355 4.488 4.120 0.021 0.000 0.244 82 V C 1.293 176.772 176.094 -1.026 0.000 1.037 82 V CA 1.633 63.680 62.300 -0.422 0.000 1.029 82 V CB -0.571 31.079 31.823 -0.289 0.000 0.663 82 V HN 0.683 nan 8.190 nan 0.000 0.454 83 G N 1.163 109.284 108.800 -1.132 0.000 3.455 83 G HA2 0.407 4.379 3.960 0.021 0.000 0.250 83 G HA3 0.407 4.379 3.960 0.021 0.000 0.250 83 G C -0.053 174.022 174.900 -1.376 0.000 1.071 83 G CA -0.015 43.985 45.100 -1.833 0.000 1.812 83 G HN 0.363 nan 8.290 nan 0.000 0.643 84 V N 1.195 120.456 119.914 -1.088 0.000 2.385 84 V HA 0.294 4.426 4.120 0.021 0.000 0.269 84 V C 0.135 176.146 176.094 -0.138 0.000 1.043 84 V CA -0.348 61.699 62.300 -0.423 0.000 0.906 84 V CB 1.225 32.922 31.823 -0.211 0.000 0.995 84 V HN 0.275 nan 8.190 nan 0.000 0.467 85 K N 4.195 124.551 120.400 -0.074 0.000 2.521 85 K HA 0.451 4.784 4.320 0.021 0.000 0.248 85 K C -1.130 175.489 176.600 0.032 0.000 0.978 85 K CA -0.445 55.845 56.287 0.006 0.000 0.947 85 K CB 2.218 34.613 32.500 -0.176 0.000 1.165 85 K HN 0.470 nan 8.250 nan 0.000 0.445 86 V N 2.744 122.738 119.914 0.133 0.000 2.370 86 V HA 0.190 4.322 4.120 0.021 0.000 0.279 86 V C 0.058 176.316 176.094 0.272 0.000 1.029 86 V CA -0.252 62.141 62.300 0.156 0.000 0.870 86 V CB 1.528 33.404 31.823 0.088 0.000 0.984 86 V HN 0.793 nan 8.190 nan 0.000 0.451 87 S N 6.980 122.856 115.700 0.293 0.000 2.568 87 S HA 0.292 4.774 4.470 0.021 0.000 0.282 87 S C 0.400 175.018 174.600 0.030 0.000 1.338 87 S CA -0.272 58.028 58.200 0.167 0.000 1.045 87 S CB 0.198 63.464 63.200 0.110 0.000 0.873 87 S HN 0.824 nan 8.310 nan 0.000 0.516 88 R N 2.397 122.843 120.500 -0.090 0.000 2.389 88 R HA 0.112 4.465 4.340 0.021 0.000 0.295 88 R C 0.418 176.690 176.300 -0.047 0.000 1.075 88 R CA -0.162 55.858 56.100 -0.133 0.000 1.005 88 R CB 0.535 30.599 30.300 -0.394 0.000 0.987 88 R HN 0.636 nan 8.270 nan 0.000 0.452 89 T N 1.678 116.241 114.554 0.015 0.000 2.888 89 T HA -0.029 4.334 4.350 0.021 0.000 0.301 89 T C 1.364 176.166 174.700 0.170 0.000 1.001 89 T CA -0.164 61.997 62.100 0.103 0.000 1.147 89 T CB 0.657 69.609 68.868 0.141 0.000 0.931 89 T HN 0.649 nan 8.240 nan 0.000 0.541 90 Q N 4.676 124.596 119.800 0.200 0.000 2.444 90 Q HA -0.003 4.349 4.340 0.021 0.000 0.206 90 Q C 1.840 177.977 176.000 0.230 0.000 0.948 90 Q CA 0.008 55.945 55.803 0.223 0.000 0.946 90 Q CB -0.101 28.733 28.738 0.160 0.000 1.027 90 Q HN 0.921 nan 8.270 nan 0.000 0.513 91 W N 1.749 123.090 121.300 0.069 0.000 2.374 91 W HA 0.018 4.690 4.660 0.021 0.000 0.288 91 W C -0.233 176.327 176.519 0.067 0.000 1.218 91 W CA 0.460 57.838 57.345 0.054 0.000 1.245 91 W CB 0.295 29.778 29.460 0.039 0.000 1.126 91 W HN 0.046 nan 8.180 nan 0.000 0.545 92 I N 2.872 123.502 120.570 0.100 0.000 2.315 92 I HA 0.015 4.198 4.170 0.021 0.000 0.291 92 I C -0.641 175.543 176.117 0.111 0.000 1.006 92 I CA -0.487 60.829 61.300 0.027 0.000 1.265 92 I CB 0.854 38.919 38.000 0.108 0.000 1.387 92 I HN -0.315 nan 8.210 nan 0.000 0.475 93 D N 6.536 126.942 120.400 0.010 0.000 2.342 93 D HA 0.011 4.663 4.640 0.021 0.000 0.260 93 D C 0.119 176.486 176.300 0.112 0.000 1.278 93 D CA 0.190 54.202 54.000 0.020 0.000 0.910 93 D CB 0.229 40.995 40.800 -0.056 0.000 1.079 93 D HN 0.439 nan 8.370 nan 0.000 0.496 94 Y N -0.739 119.564 120.300 0.004 0.000 2.756 94 Y HA 0.386 4.948 4.550 0.020 0.000 0.300 94 Y C -0.237 175.685 175.900 0.036 0.000 1.113 94 Y CA -0.924 57.192 58.100 0.026 0.000 1.291 94 Y CB -0.499 37.985 38.460 0.040 0.000 1.175 94 Y HN 0.034 nan 8.280 nan 0.000 0.534 95 E N 2.618 122.753 120.200 -0.109 0.000 1.924 95 E HA 0.086 4.448 4.350 0.021 0.000 0.261 95 E C 0.186 176.770 176.600 -0.028 0.000 1.088 95 E CA -0.318 56.017 56.400 -0.108 0.000 0.909 95 E CB 0.483 30.108 29.700 -0.125 0.000 1.112 95 E HN 0.784 nan 8.360 nan 0.000 0.425 96 Q N 0.950 120.757 119.800 0.011 0.000 3.064 96 Q HA 0.277 4.630 4.340 0.021 0.000 0.232 96 Q C 0.147 176.154 176.000 0.013 0.000 1.165 96 Q CA -0.466 55.356 55.803 0.031 0.000 0.339 96 Q CB -0.070 28.710 28.738 0.070 0.000 5.742 96 Q HN 0.317 nan 8.270 nan 0.000 0.323 97 C N 1.002 120.316 119.300 0.023 0.000 2.580 97 C HA 0.491 4.964 4.460 0.021 0.000 0.371 97 C C -0.024 174.954 174.990 -0.020 0.000 1.308 97 C CA -0.579 58.445 59.018 0.010 0.000 2.428 97 C CB 0.126 27.887 27.740 0.035 0.000 2.529 97 C HN 0.460 nan 8.230 nan 0.000 0.657 98 K N 1.137 121.516 120.400 -0.035 0.000 2.318 98 K HA 0.724 5.057 4.320 0.021 0.000 0.249 98 K C -1.266 175.270 176.600 -0.107 0.000 0.942 98 K CA -0.527 55.721 56.287 -0.064 0.000 0.808 98 K CB 1.903 34.373 32.500 -0.050 0.000 1.189 98 K HN 0.306 nan 8.250 nan 0.000 0.428 99 L N 1.067 122.197 121.223 -0.155 0.000 2.341 99 L HA 0.273 4.625 4.340 0.021 0.000 0.267 99 L C -0.321 176.445 176.870 -0.173 0.000 1.009 99 L CA -0.590 54.097 54.840 -0.254 0.000 0.819 99 L CB 1.457 43.246 42.059 -0.450 0.000 1.323 99 L HN 0.535 nan 8.230 nan 0.000 0.425 100 D N 1.382 121.682 120.400 -0.167 0.000 2.342 100 D HA 0.170 4.822 4.640 0.021 0.000 0.260 100 D C 0.425 176.653 176.300 -0.119 0.000 1.278 100 D CA 0.115 54.049 54.000 -0.110 0.000 0.910 100 D CB 0.653 41.404 40.800 -0.081 0.000 1.079 100 D HN 0.211 nan 8.370 nan 0.000 0.496 101 L N 4.039 125.208 121.223 -0.091 0.000 2.638 101 L HA 0.192 4.545 4.340 0.021 0.000 0.232 101 L C 0.276 177.084 176.870 -0.105 0.000 1.099 101 L CA 0.138 54.920 54.840 -0.097 0.000 0.883 101 L CB -0.405 41.630 42.059 -0.041 0.000 1.136 101 L HN 0.284 nan 8.230 nan 0.000 0.492 102 V N 1.249 121.117 119.914 -0.076 0.000 2.540 102 V HA 0.340 4.472 4.120 0.021 0.000 0.297 102 V C 1.526 177.573 176.094 -0.080 0.000 1.024 102 V CA 0.681 62.940 62.300 -0.068 0.000 1.105 102 V CB 0.052 31.847 31.823 -0.048 0.000 0.938 102 V HN 0.710 nan 8.190 nan 0.000 0.482 103 G N 3.855 112.603 108.800 -0.086 0.000 2.198 103 G HA2 -0.246 3.727 3.960 0.021 0.000 0.260 103 G HA3 -0.246 3.727 3.960 0.021 0.000 0.260 103 G C 0.071 174.903 174.900 -0.113 0.000 1.025 103 G CA 0.394 45.441 45.100 -0.088 0.000 0.769 103 G HN 0.646 nan 8.290 nan 0.000 0.507 104 K N -0.312 119.999 120.400 -0.149 0.000 2.318 104 K HA 0.388 4.720 4.320 0.021 0.000 0.249 104 K C -0.675 175.787 176.600 -0.231 0.000 0.942 104 K CA -1.085 55.102 56.287 -0.168 0.000 0.808 104 K CB 1.098 33.512 32.500 -0.143 0.000 1.189 104 K HN 0.057 nan 8.250 nan 0.000 0.428 105 N N 1.476 120.032 118.700 -0.239 0.000 2.414 105 N HA 0.199 4.952 4.740 0.021 0.000 0.256 105 N C -0.930 174.531 175.510 -0.081 0.000 1.029 105 N CA -0.265 52.600 53.050 -0.308 0.000 0.948 105 N CB 1.368 39.444 38.487 -0.685 0.000 1.102 105 N HN 0.174 nan 8.380 nan 0.000 0.496 106 V N 3.112 123.076 119.914 0.084 0.000 2.378 106 V HA 0.282 4.414 4.120 0.021 0.000 0.288 106 V C -0.091 176.233 176.094 0.385 0.000 1.016 106 V CA -0.888 61.505 62.300 0.156 0.000 0.840 106 V CB 1.654 33.454 31.823 -0.038 0.000 0.994 106 V HN 0.429 nan 8.190 nan 0.000 0.431 107 L N 7.013 128.431 121.223 0.325 0.000 2.261 107 L HA 0.536 4.888 4.340 0.021 0.000 0.289 107 L C -0.159 176.803 176.870 0.153 0.000 1.059 107 L CA 0.333 55.293 54.840 0.199 0.000 0.816 107 L CB 0.572 42.719 42.059 0.146 0.000 1.191 107 L HN 0.512 nan 8.230 nan 0.000 0.431 108 I N 5.853 126.510 120.570 0.145 0.000 2.396 108 I HA 0.220 4.403 4.170 0.021 0.000 0.289 108 I C -0.416 175.746 176.117 0.075 0.000 1.056 108 I CA -0.275 61.087 61.300 0.102 0.000 1.365 108 I CB 0.907 38.955 38.000 0.081 0.000 1.407 108 I HN 0.262 nan 8.210 nan 0.000 0.509 109 V N 5.905 125.851 119.914 0.053 0.000 2.495 109 V HA 0.494 4.627 4.120 0.021 0.000 0.298 109 V C -0.409 175.675 176.094 -0.016 0.000 1.031 109 V CA -0.413 61.916 62.300 0.048 0.000 0.871 109 V CB 1.913 33.789 31.823 0.088 0.000 0.988 109 V HN 0.662 nan 8.190 nan 0.000 0.432 110 D N 1.294 121.656 120.400 -0.064 0.000 2.652 110 D HA 0.337 4.989 4.640 0.021 0.000 0.285 110 D C 0.666 176.870 176.300 -0.161 0.000 1.173 110 D CA -0.402 53.553 54.000 -0.075 0.000 0.981 110 D CB 2.214 42.998 40.800 -0.026 0.000 1.440 110 D HN 0.529 nan 8.370 nan 0.000 0.485 111 E N 0.026 120.128 120.200 -0.164 0.000 2.102 111 E HA 0.041 4.404 4.350 0.021 0.000 0.190 111 E C 0.067 176.494 176.600 -0.288 0.000 0.971 111 E CA 0.582 56.806 56.400 -0.292 0.000 0.821 111 E CB 0.259 29.688 29.700 -0.450 0.000 0.777 111 E HN 0.064 nan 8.360 nan 0.000 0.460 112 V N 1.855 121.673 119.914 -0.159 0.000 2.686 112 V HA 0.254 4.386 4.120 0.021 0.000 0.306 112 V C -1.816 174.279 176.094 0.001 0.000 1.065 112 V CA -0.882 61.391 62.300 -0.045 0.000 0.894 112 V CB 1.961 33.823 31.823 0.065 0.000 1.004 112 V HN 0.173 nan 8.190 nan 0.000 0.424 113 D N 4.343 124.759 120.400 0.026 0.000 2.380 113 D HA 0.235 4.888 4.640 0.021 0.000 0.230 113 D C 0.073 176.418 176.300 0.075 0.000 1.154 113 D CA 0.212 54.261 54.000 0.081 0.000 0.859 113 D CB 1.859 42.748 40.800 0.149 0.000 1.045 113 D HN 0.741 nan 8.370 nan 0.000 0.495 114 D N 1.714 122.160 120.400 0.077 0.000 2.844 114 D HA -0.075 4.578 4.640 0.021 0.000 0.271 114 D C 1.687 178.027 176.300 0.067 0.000 1.386 114 D CA 1.465 55.503 54.000 0.064 0.000 1.053 114 D CB 0.249 41.078 40.800 0.047 0.000 1.107 114 D HN 0.400 nan 8.370 nan 0.000 0.395 115 T N -2.590 112.011 114.554 0.080 0.000 3.060 115 T HA 0.226 4.588 4.350 0.021 0.000 0.249 115 T C 1.279 176.028 174.700 0.083 0.000 1.079 115 T CA 0.601 62.746 62.100 0.075 0.000 1.013 115 T CB 0.250 69.168 68.868 0.083 0.000 0.975 115 T HN 0.351 nan 8.240 nan 0.000 0.518 116 R N 0.107 120.674 120.500 0.112 0.000 3.892 116 R HA -0.236 4.117 4.340 0.021 0.000 0.441 116 R C 1.358 177.750 176.300 0.153 0.000 1.052 116 R CA 1.353 57.525 56.100 0.120 0.000 1.190 116 R CB -2.456 27.886 30.300 0.070 0.000 1.808 116 R HN 0.672 nan 8.270 nan 0.000 0.538 117 T N -4.333 110.323 114.554 0.171 0.000 2.746 117 T HA -0.121 4.242 4.350 0.021 0.000 0.267 117 T C 1.604 176.443 174.700 0.231 0.000 1.039 117 T CA 1.736 63.948 62.100 0.188 0.000 1.142 117 T CB -0.340 68.632 68.868 0.173 0.000 0.866 117 T HN 0.280 nan 8.240 nan 0.000 0.444 118 T N 2.351 117.040 114.554 0.224 0.000 2.708 118 T HA 0.125 4.487 4.350 0.021 0.000 0.266 118 T C 1.935 176.770 174.700 0.226 0.000 1.037 118 T CA 1.208 63.438 62.100 0.215 0.000 1.146 118 T CB -0.500 68.493 68.868 0.209 0.000 0.865 118 T HN 0.273 nan 8.240 nan 0.000 0.435 119 L N 0.006 121.340 121.223 0.185 0.000 2.093 119 L HA -0.078 4.275 4.340 0.021 0.000 0.208 119 L C 2.558 179.499 176.870 0.119 0.000 1.085 119 L CA 1.435 56.358 54.840 0.138 0.000 0.755 119 L CB -0.535 41.613 42.059 0.148 0.000 0.904 119 L HN 0.367 nan 8.230 nan 0.000 0.435 120 H N -0.828 118.289 119.070 0.078 0.000 2.319 120 H HA -0.298 4.270 4.556 0.020 0.000 0.299 120 H C 2.177 177.536 175.328 0.050 0.000 1.092 120 H CA 2.247 58.325 56.048 0.049 0.000 1.302 120 H CB -0.233 29.565 29.762 0.061 0.000 1.373 120 H HN 0.342 nan 8.280 nan 0.000 0.497 121 Y N 0.584 120.868 120.300 -0.026 0.000 2.145 121 Y HA -0.155 4.408 4.550 0.021 0.000 0.286 121 Y C 2.600 178.423 175.900 -0.127 0.000 1.145 121 Y CA 1.873 59.923 58.100 -0.084 0.000 1.148 121 Y CB -0.993 37.479 38.460 0.020 0.000 0.981 121 Y HN 0.325 nan 8.280 nan 0.000 0.507 122 A N 0.485 123.217 122.820 -0.148 0.000 1.883 122 A HA -0.206 4.126 4.320 0.021 0.000 0.217 122 A C 2.217 179.592 177.584 -0.349 0.000 1.186 122 A CA 1.856 53.742 52.037 -0.251 0.000 0.624 122 A CB -1.365 17.609 19.000 -0.044 0.000 0.822 122 A HN 0.578 nan 8.150 nan 0.000 0.444 123 L N 0.099 121.134 121.223 -0.312 0.000 2.012 123 L HA -0.141 4.211 4.340 0.021 0.000 0.210 123 L C 2.527 179.094 176.870 -0.504 0.000 1.073 123 L CA 2.692 57.265 54.840 -0.444 0.000 0.748 123 L CB -0.784 41.099 42.059 -0.294 0.000 0.891 123 L HN 0.302 nan 8.230 nan 0.000 0.431 124 S N -0.494 114.935 115.700 -0.451 0.000 2.370 124 S HA -0.164 4.318 4.470 0.021 0.000 0.226 124 S C 1.801 176.182 174.600 -0.364 0.000 1.033 124 S CA 1.325 59.286 58.200 -0.398 0.000 1.011 124 S CB -0.348 62.603 63.200 -0.415 0.000 0.852 124 S HN 0.513 nan 8.310 nan 0.000 0.457 125 E N 1.212 121.137 120.200 -0.458 0.000 2.047 125 E HA -0.037 4.325 4.350 0.021 0.000 0.191 125 E C 2.166 178.592 176.600 -0.290 0.000 0.987 125 E CA 0.739 56.898 56.400 -0.401 0.000 0.799 125 E CB -0.470 28.895 29.700 -0.559 0.000 0.752 125 E HN 0.456 nan 8.360 nan 0.000 0.449 126 L N 0.835 121.852 121.223 -0.342 0.000 2.093 126 L HA -0.161 4.191 4.340 0.021 0.000 0.208 126 L C 2.373 179.146 176.870 -0.162 0.000 1.085 126 L CA 1.068 55.756 54.840 -0.253 0.000 0.755 126 L CB -0.305 41.530 42.059 -0.374 0.000 0.904 126 L HN 0.114 nan 8.230 nan 0.000 0.435 127 E N -0.031 119.961 120.200 -0.347 0.000 2.106 127 E HA -0.210 4.152 4.350 0.021 0.000 0.192 127 E C 2.175 178.761 176.600 -0.022 0.000 0.984 127 E CA 0.917 57.261 56.400 -0.093 0.000 0.806 127 E CB 0.098 29.700 29.700 -0.164 0.000 0.750 127 E HN 0.388 nan 8.360 nan 0.000 0.458 128 K N 0.643 120.989 120.400 -0.090 0.000 2.025 128 K HA -0.142 4.190 4.320 0.021 0.000 0.207 128 K C 1.765 178.343 176.600 -0.037 0.000 1.049 128 K CA 1.313 57.562 56.287 -0.063 0.000 0.933 128 K CB 0.005 32.449 32.500 -0.093 0.000 0.714 128 K HN 0.043 nan 8.250 nan 0.000 0.438 129 D N 0.730 121.103 120.400 -0.044 0.000 2.116 129 D HA -0.190 4.463 4.640 0.021 0.000 0.193 129 D C 1.791 178.094 176.300 0.004 0.000 0.998 129 D CA 1.540 55.524 54.000 -0.026 0.000 0.836 129 D CB -0.263 40.518 40.800 -0.032 0.000 0.951 129 D HN 0.220 nan 8.370 nan 0.000 0.449 130 A N 0.983 123.834 122.820 0.051 0.000 1.902 130 A HA -0.030 4.302 4.320 0.021 0.000 0.217 130 A C 2.330 179.932 177.584 0.029 0.000 1.181 130 A CA 2.345 54.417 52.037 0.058 0.000 0.623 130 A CB -0.745 18.339 19.000 0.140 0.000 0.818 130 A HN 0.247 nan 8.150 nan 0.000 0.443 131 A N -0.259 122.580 122.820 0.032 0.000 1.902 131 A HA -0.167 4.165 4.320 0.021 0.000 0.217 131 A C 1.922 179.506 177.584 -0.000 0.000 1.181 131 A CA 1.668 53.713 52.037 0.015 0.000 0.623 131 A CB -0.503 18.504 19.000 0.012 0.000 0.818 131 A HN 0.638 nan 8.150 nan 0.000 0.443 132 E N -0.533 119.663 120.200 -0.007 0.000 2.106 132 E HA -0.204 4.159 4.350 0.021 0.000 0.192 132 E C 2.283 178.874 176.600 -0.014 0.000 0.984 132 E CA 1.245 57.637 56.400 -0.014 0.000 0.806 132 E CB -0.156 29.531 29.700 -0.021 0.000 0.750 132 E HN 0.736 nan 8.360 nan 0.000 0.458 133 Q N 0.192 119.983 119.800 -0.014 0.000 2.079 133 Q HA -0.116 4.236 4.340 0.021 0.000 0.200 133 Q C 2.209 178.199 176.000 -0.017 0.000 0.974 133 Q CA 1.306 57.098 55.803 -0.018 0.000 0.840 133 Q CB -0.108 28.616 28.738 -0.023 0.000 0.898 133 Q HN 0.222 nan 8.270 nan 0.000 0.430 134 A N 1.363 124.176 122.820 -0.013 0.000 1.898 134 A HA -0.206 4.126 4.320 0.021 0.000 0.216 134 A C 1.884 179.461 177.584 -0.011 0.000 1.181 134 A CA 1.487 53.516 52.037 -0.013 0.000 0.620 134 A CB -0.248 18.746 19.000 -0.009 0.000 0.819 134 A HN 0.166 nan 8.150 nan 0.000 0.442 135 K N -0.256 120.138 120.400 -0.010 0.000 2.097 135 K HA 0.019 4.352 4.320 0.021 0.000 0.205 135 K C 2.239 178.833 176.600 -0.010 0.000 1.050 135 K CA 1.012 57.293 56.287 -0.009 0.000 0.938 135 K CB -0.300 32.196 32.500 -0.008 0.000 0.718 135 K HN 0.421 nan 8.250 nan 0.000 0.442 136 A N 1.709 124.522 122.820 -0.012 0.000 1.972 136 A HA -0.170 4.163 4.320 0.021 0.000 0.219 136 A C 1.669 179.245 177.584 -0.013 0.000 1.169 136 A CA 1.448 53.477 52.037 -0.013 0.000 0.635 136 A CB -0.196 18.796 19.000 -0.015 0.000 0.810 136 A HN 0.179 nan 8.150 nan 0.000 0.446 137 K N -1.567 118.825 120.400 -0.014 0.000 2.444 137 K HA 0.229 4.562 4.320 0.021 0.000 0.193 137 K C 0.961 177.554 176.600 -0.012 0.000 1.024 137 K CA 0.451 56.729 56.287 -0.014 0.000 1.077 137 K CB 0.017 32.507 32.500 -0.016 0.000 0.833 137 K HN 0.641 nan 8.250 nan 0.000 0.517 138 G N 1.881 110.674 108.800 -0.011 0.000 2.136 138 G HA2 -0.255 3.717 3.960 0.021 0.000 0.242 138 G HA3 -0.255 3.717 3.960 0.021 0.000 0.242 138 G C 0.037 174.931 174.900 -0.010 0.000 0.989 138 G CA -0.216 44.879 45.100 -0.010 0.000 0.682 138 G HN 0.221 nan 8.290 nan 0.000 0.522 139 I N 0.973 121.536 120.570 -0.011 0.000 2.395 139 I HA 0.313 4.495 4.170 0.021 0.000 0.289 139 I C -0.083 176.028 176.117 -0.009 0.000 1.023 139 I CA -0.616 60.678 61.300 -0.011 0.000 1.350 139 I CB 1.273 39.265 38.000 -0.014 0.000 1.409 139 I HN 0.016 nan 8.210 nan 0.000 0.507 140 D N 4.650 125.045 120.400 -0.008 0.000 2.396 140 D HA 0.082 4.734 4.640 0.021 0.000 0.225 140 D C 1.203 177.499 176.300 -0.006 0.000 1.121 140 D CA -0.387 53.609 54.000 -0.006 0.000 0.853 140 D CB 1.199 41.996 40.800 -0.005 0.000 1.043 140 D HN 0.662 nan 8.370 nan 0.000 0.500 141 T N 0.743 115.294 114.554 -0.005 0.000 3.113 141 T HA -0.056 4.306 4.350 0.021 0.000 0.263 141 T C 1.123 175.821 174.700 -0.003 0.000 1.143 141 T CA 0.586 62.683 62.100 -0.005 0.000 1.090 141 T CB 0.200 69.067 68.868 -0.002 0.000 0.922 141 T HN 0.248 nan 8.240 nan 0.000 0.521 142 E N 1.090 121.289 120.200 -0.001 0.000 2.140 142 E HA 0.074 4.437 4.350 0.021 0.000 0.191 142 E C 2.129 178.727 176.600 -0.002 0.000 0.973 142 E CA 0.591 56.991 56.400 -0.000 0.000 0.829 142 E CB -0.006 29.695 29.700 0.001 0.000 0.781 142 E HN 0.376 nan 8.360 nan 0.000 0.466 143 K N 0.911 121.308 120.400 -0.004 0.000 2.137 143 K HA 0.032 4.364 4.320 0.021 0.000 0.202 143 K C 1.241 177.837 176.600 -0.007 0.000 1.052 143 K CA 0.506 56.790 56.287 -0.005 0.000 0.961 143 K CB 0.056 32.553 32.500 -0.005 0.000 0.741 143 K HN 0.052 nan 8.250 nan 0.000 0.452 144 S N 1.466 117.160 115.700 -0.009 0.000 2.269 144 S HA 0.285 4.768 4.470 0.021 0.000 0.194 144 S C -2.086 172.506 174.600 -0.014 0.000 1.547 144 S CA -1.234 56.959 58.200 -0.012 0.000 1.186 144 S CB 1.516 64.708 63.200 -0.014 0.000 1.069 144 S HN -0.130 nan 8.310 nan 0.000 0.473 145 P HA -0.132 nan 4.420 nan 0.000 0.228 145 P C 1.345 178.632 177.300 -0.023 0.000 1.151 145 P CA 0.883 63.975 63.100 -0.014 0.000 0.770 145 P CB 0.125 31.820 31.700 -0.009 0.000 0.786 146 E N -0.208 119.977 120.200 -0.026 0.000 2.409 146 E HA -0.111 4.252 4.350 0.021 0.000 0.198 146 E C 1.325 177.899 176.600 -0.044 0.000 1.024 146 E CA 0.835 57.213 56.400 -0.036 0.000 0.861 146 E CB -0.583 29.096 29.700 -0.034 0.000 0.788 146 E HN 0.195 nan 8.360 nan 0.000 0.521 147 M N 0.858 120.436 119.600 -0.037 0.000 2.556 147 M HA 0.159 4.652 4.480 0.021 0.000 0.245 147 M C 0.621 176.894 176.300 -0.045 0.000 1.128 147 M CA 0.241 55.517 55.300 -0.040 0.000 1.069 147 M CB -0.269 32.313 32.600 -0.030 0.000 1.469 147 M HN -0.077 nan 8.290 nan 0.000 0.494 148 K N 1.095 121.471 120.400 -0.041 0.000 2.397 148 K HA 0.048 4.381 4.320 0.021 0.000 0.265 148 K C -0.009 176.540 176.600 -0.085 0.000 0.982 148 K CA 0.553 56.816 56.287 -0.041 0.000 0.931 148 K CB 0.357 32.844 32.500 -0.023 0.000 0.943 148 K HN 0.033 nan 8.250 nan 0.000 0.501 149 T N 2.910 117.401 114.554 -0.106 0.000 2.756 149 T HA 0.212 4.575 4.350 0.021 0.000 0.290 149 T C -0.431 174.081 174.700 -0.313 0.000 0.985 149 T CA -0.922 61.018 62.100 -0.266 0.000 0.955 149 T CB 0.401 69.061 68.868 -0.347 0.000 0.930 149 T HN 0.389 nan 8.240 nan 0.000 0.451 150 N N 2.716 121.245 118.700 -0.285 0.000 2.434 150 N HA 0.403 5.156 4.740 0.021 0.000 0.272 150 N C -1.040 174.420 175.510 -0.084 0.000 1.040 150 N CA -0.282 52.716 53.050 -0.087 0.000 0.956 150 N CB 0.895 39.386 38.487 0.006 0.000 1.108 150 N HN 0.402 nan 8.380 nan 0.000 0.481 151 F N 0.184 120.291 119.950 0.262 0.000 2.443 151 F HA 0.572 5.111 4.527 0.021 0.000 0.335 151 F C 1.164 177.009 175.800 0.075 0.000 1.104 151 F CA -0.611 57.517 58.000 0.214 0.000 1.013 151 F CB 1.837 40.888 39.000 0.086 0.000 1.136 151 F HN 0.352 nan 8.300 nan 0.000 0.470 152 G N 2.683 111.467 108.800 -0.026 0.000 2.537 152 G HA2 0.779 4.751 3.960 0.021 0.000 0.308 152 G HA3 0.779 4.751 3.960 0.021 0.000 0.308 152 G C -1.565 173.282 174.900 -0.089 0.000 1.237 152 G CA -0.722 44.090 45.100 -0.479 0.000 0.968 152 G HN 0.548 nan 8.290 nan 0.000 0.481 153 I N 0.489 121.050 120.570 -0.015 0.000 2.466 153 I HA 0.364 4.546 4.170 0.021 0.000 0.289 153 I C -1.438 174.728 176.117 0.082 0.000 1.026 153 I CA -0.637 60.678 61.300 0.026 0.000 1.078 153 I CB 2.274 40.287 38.000 0.022 0.000 1.249 153 I HN 0.402 nan 8.210 nan 0.000 0.429 154 F N 7.817 127.723 119.950 -0.072 0.000 2.482 154 F HA 0.767 5.306 4.527 0.021 0.000 0.331 154 F C -1.151 174.565 175.800 -0.141 0.000 1.115 154 F CA -0.604 57.336 58.000 -0.099 0.000 0.955 154 F CB 1.313 40.242 39.000 -0.119 0.000 1.136 154 F HN 0.073 nan 8.300 nan 0.000 0.452 155 V N 7.380 126.682 119.914 -1.021 0.000 2.876 155 V HA 0.263 4.395 4.120 0.021 0.000 0.312 155 V C 0.611 176.036 176.094 -1.116 0.000 1.085 155 V CA -0.715 61.071 62.300 -0.856 0.000 0.945 155 V CB 2.208 33.773 31.823 -0.429 0.000 1.017 155 V HN 0.895 nan 8.190 nan 0.000 0.428 156 L N 2.166 122.899 121.223 -0.816 0.000 2.072 156 L HA 0.092 4.445 4.340 0.021 0.000 0.205 156 L C 0.326 176.846 176.870 -0.583 0.000 1.079 156 L CA 1.290 55.725 54.840 -0.676 0.000 0.752 156 L CB -0.155 41.538 42.059 -0.610 0.000 0.906 156 L HN 0.663 nan 8.230 nan 0.000 0.436 157 H N -1.503 117.423 119.070 -0.240 0.000 2.600 157 H HA 0.329 4.897 4.556 0.021 0.000 0.357 157 H C -1.199 174.036 175.328 -0.155 0.000 1.106 157 H CA -0.892 55.018 56.048 -0.229 0.000 1.193 157 H CB 2.076 31.625 29.762 -0.355 0.000 1.594 157 H HN -0.169 nan 8.280 nan 0.000 0.526 158 D N 2.330 122.752 120.400 0.036 0.000 2.469 158 D HA 0.150 4.802 4.640 0.021 0.000 0.251 158 D C -0.872 175.455 176.300 0.045 0.000 1.173 158 D CA -0.794 53.246 54.000 0.067 0.000 0.882 158 D CB 0.814 41.699 40.800 0.141 0.000 1.129 158 D HN 0.316 nan 8.370 nan 0.000 0.549 159 K N 2.834 123.261 120.400 0.045 0.000 2.379 159 K HA 0.135 4.468 4.320 0.021 0.000 0.284 159 K C 0.137 176.760 176.600 0.039 0.000 1.044 159 K CA -0.212 56.102 56.287 0.045 0.000 0.974 159 K CB 0.838 33.376 32.500 0.063 0.000 0.962 159 K HN 0.424 nan 8.250 nan 0.000 0.474 160 Q N 4.446 124.265 119.800 0.033 0.000 2.513 160 Q HA 0.018 4.370 4.340 0.021 0.000 0.227 160 Q C -0.467 175.545 176.000 0.021 0.000 1.257 160 Q CA 0.297 56.114 55.803 0.022 0.000 0.915 160 Q CB -0.066 28.682 28.738 0.017 0.000 1.507 160 Q HN 0.451 nan 8.270 nan 0.000 0.543 161 K N -0.065 120.346 120.400 0.018 0.000 2.615 161 K HA 0.589 4.921 4.320 0.021 0.000 0.291 161 K C -3.121 173.485 176.600 0.010 0.000 1.017 161 K CA -1.979 54.318 56.287 0.017 0.000 0.882 161 K CB 0.348 32.865 32.500 0.028 0.000 1.522 161 K HN -0.071 nan 8.250 nan 0.000 0.412 162 P HA 0.106 nan 4.420 nan 0.000 0.268 162 P C -1.218 176.086 177.300 0.006 0.000 1.208 162 P CA -0.298 62.804 63.100 0.003 0.000 0.777 162 P CB 0.362 32.064 31.700 0.004 0.000 0.875 163 K N 1.984 122.382 120.400 -0.003 0.000 2.324 163 K HA 0.251 4.584 4.320 0.021 0.000 0.253 163 K C 0.563 177.158 176.600 -0.007 0.000 0.932 163 K CA -0.611 55.676 56.287 -0.000 0.000 0.799 163 K CB 2.258 34.749 32.500 -0.014 0.000 1.154 163 K HN 0.328 nan 8.250 nan 0.000 0.425 164 K N 0.399 120.803 120.400 0.006 0.000 2.361 164 K HA 0.141 4.474 4.320 0.021 0.000 0.196 164 K C 0.533 177.109 176.600 -0.040 0.000 1.039 164 K CA 0.287 56.574 56.287 -0.001 0.000 1.001 164 K CB 0.618 33.137 32.500 0.032 0.000 0.795 164 K HN 0.603 nan 8.250 nan 0.000 0.495 165 A N 1.049 123.834 122.820 -0.060 0.000 2.515 165 A HA 0.439 4.771 4.320 0.021 0.000 0.296 165 A C -1.507 175.988 177.584 -0.148 0.000 1.094 165 A CA -0.866 51.060 52.037 -0.184 0.000 0.718 165 A CB 1.337 20.201 19.000 -0.227 0.000 1.307 165 A HN -0.078 nan 8.150 nan 0.000 0.408 166 D N 0.582 120.849 120.400 -0.222 0.000 2.198 166 D HA 0.597 5.250 4.640 0.021 0.000 0.247 166 D C -0.568 175.763 176.300 0.053 0.000 1.010 166 D CA 0.045 53.998 54.000 -0.079 0.000 0.880 166 D CB 1.784 42.544 40.800 -0.068 0.000 1.209 166 D HN 0.416 nan 8.370 nan 0.000 0.451 167 L N 1.579 122.816 121.223 0.024 0.000 2.334 167 L HA 0.404 4.757 4.340 0.021 0.000 0.270 167 L C -2.141 174.727 176.870 -0.002 0.000 1.018 167 L CA -1.916 52.949 54.840 0.041 0.000 0.811 167 L CB 1.224 43.274 42.059 -0.014 0.000 1.271 167 L HN 0.069 nan 8.230 nan 0.000 0.443 168 P HA 0.012 nan 4.420 nan 0.000 0.265 168 P C 0.016 177.296 177.300 -0.034 0.000 1.193 168 P CA 0.028 63.127 63.100 -0.001 0.000 0.765 168 P CB 0.882 32.592 31.700 0.016 0.000 0.823 169 A N 4.532 127.332 122.820 -0.033 0.000 1.908 169 A HA -0.215 4.117 4.320 0.021 0.000 0.218 169 A C 1.907 179.465 177.584 -0.043 0.000 1.181 169 A CA 1.583 53.590 52.037 -0.049 0.000 0.627 169 A CB -0.897 18.082 19.000 -0.035 0.000 0.818 169 A HN 0.674 nan 8.150 nan 0.000 0.445 170 E N -0.087 120.100 120.200 -0.021 0.000 2.160 170 E HA -0.260 4.102 4.350 0.021 0.000 0.195 170 E C 1.988 178.581 176.600 -0.012 0.000 0.991 170 E CA 1.513 57.907 56.400 -0.010 0.000 0.810 170 E CB -0.651 29.052 29.700 0.006 0.000 0.742 170 E HN 0.716 nan 8.360 nan 0.000 0.466 171 M N 0.056 119.648 119.600 -0.013 0.000 2.098 171 M HA -0.107 4.386 4.480 0.021 0.000 0.262 171 M C 1.991 178.267 176.300 -0.039 0.000 1.072 171 M CA 0.977 56.274 55.300 -0.006 0.000 1.133 171 M CB 0.040 32.652 32.600 0.021 0.000 1.344 171 M HN 0.082 nan 8.290 nan 0.000 0.414 172 L N 1.144 122.297 121.223 -0.117 0.000 2.042 172 L HA -0.207 4.146 4.340 0.021 0.000 0.210 172 L C 2.127 178.926 176.870 -0.119 0.000 1.076 172 L CA 1.766 56.463 54.840 -0.239 0.000 0.749 172 L CB -1.626 40.244 42.059 -0.314 0.000 0.893 172 L HN 0.415 nan 8.230 nan 0.000 0.432 173 N N -0.730 117.924 118.700 -0.077 0.000 2.459 173 N HA -0.124 4.629 4.740 0.021 0.000 0.181 173 N C 0.174 175.665 175.510 -0.032 0.000 1.046 173 N CA 0.395 53.418 53.050 -0.046 0.000 0.904 173 N CB -0.094 38.372 38.487 -0.034 0.000 0.964 173 N HN 0.193 nan 8.380 nan 0.000 0.444 174 D N 0.227 120.603 120.400 -0.040 0.000 2.359 174 D HA 0.119 4.771 4.640 0.021 0.000 0.230 174 D C 0.397 176.628 176.300 -0.115 0.000 1.118 174 D CA -0.105 53.864 54.000 -0.051 0.000 0.844 174 D CB 0.708 41.485 40.800 -0.039 0.000 1.059 174 D HN 0.021 nan 8.370 nan 0.000 0.493 175 K N 2.381 122.725 120.400 -0.093 0.000 2.442 175 K HA -0.019 4.314 4.320 0.021 0.000 0.198 175 K C 0.496 176.914 176.600 -0.304 0.000 1.042 175 K CA 0.399 56.603 56.287 -0.139 0.000 0.958 175 K CB 0.347 32.840 32.500 -0.013 0.000 0.766 175 K HN 0.325 nan 8.250 nan 0.000 0.474 176 N N 0.435 119.005 118.700 -0.217 0.000 2.270 176 N HA 0.057 4.809 4.740 0.021 0.000 0.198 176 N C 0.922 176.266 175.510 -0.277 0.000 1.117 176 N CA 0.250 53.238 53.050 -0.103 0.000 0.845 176 N CB 0.636 39.209 38.487 0.144 0.000 0.980 176 N HN 0.190 nan 8.380 nan 0.000 0.486 177 R N -1.232 118.906 120.500 -0.603 0.000 2.562 177 R HA 0.127 4.479 4.340 0.021 0.000 0.191 177 R C -0.351 175.621 176.300 -0.546 0.000 0.835 177 R CA -0.100 55.733 56.100 -0.445 0.000 1.036 177 R CB 0.681 30.921 30.300 -0.101 0.000 1.437 177 R HN 0.050 nan 8.270 nan 0.000 0.654 178 Y N 1.082 121.021 120.300 -0.602 0.000 2.369 178 Y HA 0.359 4.919 4.550 0.018 0.000 0.337 178 Y C -1.292 174.335 175.900 -0.456 0.000 0.961 178 Y CA -0.849 57.020 58.100 -0.383 0.000 1.186 178 Y CB 0.428 38.776 38.460 -0.187 0.000 1.139 178 Y HN -0.159 nan 8.280 nan 0.000 0.494 179 F N 5.505 125.245 119.950 -0.351 0.000 2.325 179 F HA 0.640 5.174 4.527 0.010 0.000 0.369 179 F C 0.135 175.747 175.800 -0.314 0.000 1.095 179 F CA -0.768 57.146 58.000 -0.144 0.000 1.082 179 F CB 0.982 40.048 39.000 0.110 0.000 1.289 179 F HN 0.607 nan 8.300 nan 0.000 0.462 180 A N 1.842 124.590 122.820 -0.119 0.000 2.271 180 A HA 0.712 5.044 4.320 0.021 0.000 0.317 180 A C 0.970 178.565 177.584 0.017 0.000 1.245 180 A CA -0.138 51.809 52.037 -0.149 0.000 0.857 180 A CB 0.947 19.923 19.000 -0.040 0.000 1.175 180 A HN 0.887 nan 8.150 nan 0.000 0.512 181 A N 2.468 125.279 122.820 -0.015 0.000 1.972 181 A HA 0.067 4.399 4.320 0.021 0.000 0.219 181 A C 1.082 178.690 177.584 0.040 0.000 1.169 181 A CA 1.851 53.951 52.037 0.105 0.000 0.635 181 A CB -0.112 18.960 19.000 0.121 0.000 0.810 181 A HN 0.707 nan 8.150 nan 0.000 0.446 182 K N -1.157 119.244 120.400 0.002 0.000 2.571 182 K HA 0.317 4.650 4.320 0.021 0.000 0.252 182 K C -1.491 175.122 176.600 0.023 0.000 0.956 182 K CA -0.187 56.106 56.287 0.010 0.000 0.822 182 K CB 1.603 34.111 32.500 0.012 0.000 1.286 182 K HN 0.023 nan 8.250 nan 0.000 0.439 183 T N 3.147 117.711 114.554 0.017 0.000 2.749 183 T HA 0.367 4.729 4.350 0.021 0.000 0.295 183 T C -0.574 174.122 174.700 -0.006 0.000 0.936 183 T CA -0.449 61.664 62.100 0.021 0.000 1.060 183 T CB 0.431 69.320 68.868 0.034 0.000 0.904 183 T HN 0.368 nan 8.240 nan 0.000 0.500 184 V N 3.076 122.979 119.914 -0.019 0.000 2.914 184 V HA 0.815 4.948 4.120 0.021 0.000 0.314 184 V C -2.750 173.359 176.094 0.026 0.000 1.084 184 V CA -3.067 59.212 62.300 -0.035 0.000 0.963 184 V CB 1.897 33.600 31.823 -0.201 0.000 1.025 184 V HN 0.501 nan 8.190 nan 0.000 0.432 185 P HA 0.119 nan 4.420 nan 0.000 0.271 185 P C -0.687 176.665 177.300 0.087 0.000 1.233 185 P CA 0.143 63.274 63.100 0.052 0.000 0.789 185 P CB 0.458 32.174 31.700 0.027 0.000 0.951 186 D N 1.524 121.956 120.400 0.053 0.000 2.441 186 D HA 0.099 4.751 4.640 0.021 0.000 0.243 186 D C -0.277 176.038 176.300 0.024 0.000 1.257 186 D CA 0.507 54.542 54.000 0.059 0.000 1.027 186 D CB -0.518 40.307 40.800 0.041 0.000 1.084 186 D HN 0.165 nan 8.370 nan 0.000 0.514 187 K N 1.814 122.212 120.400 -0.003 0.000 2.409 187 K HA 0.345 4.678 4.320 0.021 0.000 0.252 187 K C -0.859 175.623 176.600 -0.196 0.000 1.036 187 K CA -1.069 55.120 56.287 -0.164 0.000 0.871 187 K CB 1.825 34.097 32.500 -0.379 0.000 1.374 187 K HN 0.277 nan 8.250 nan 0.000 0.459 188 W N 2.705 123.757 121.300 -0.413 0.000 2.331 188 W HA 0.280 4.953 4.660 0.022 0.000 0.306 188 W C -1.340 174.818 176.519 -0.602 0.000 1.162 188 W CA -0.229 56.907 57.345 -0.349 0.000 1.232 188 W CB 0.375 29.691 29.460 -0.239 0.000 1.235 188 W HN 0.497 nan 8.180 nan 0.000 0.479 189 Y N 3.810 123.624 120.300 -0.810 0.000 2.326 189 Y HA 0.417 4.981 4.550 0.022 0.000 0.337 189 Y C 0.659 175.960 175.900 -0.997 0.000 1.023 189 Y CA -0.576 57.007 58.100 -0.861 0.000 1.143 189 Y CB 1.197 39.107 38.460 -0.916 0.000 1.183 189 Y HN 0.446 nan 8.280 nan 0.000 0.485 190 A N 4.702 127.151 122.820 -0.618 0.000 2.260 190 A HA 0.506 4.839 4.320 0.021 0.000 0.312 190 A C -1.354 176.015 177.584 -0.358 0.000 1.321 190 A CA -0.492 51.326 52.037 -0.365 0.000 0.928 190 A CB -0.447 18.350 19.000 -0.337 0.000 1.158 190 A HN 0.693 nan 8.150 nan 0.000 0.542 191 Y N 3.790 123.933 120.300 -0.263 0.000 2.299 191 Y HA 0.328 4.890 4.550 0.020 0.000 0.326 191 Y C -1.162 174.151 175.900 -0.978 0.000 1.164 191 Y CA -1.782 55.876 58.100 -0.736 0.000 1.234 191 Y CB 0.831 38.576 38.460 -1.191 0.000 1.219 191 Y HN 0.553 nan 8.280 nan 0.000 0.497 192 P HA -0.143 nan 4.420 nan 0.000 0.221 192 P C 0.785 177.642 177.300 -0.739 0.000 1.150 192 P CA 1.441 63.854 63.100 -1.146 0.000 0.800 192 P CB -0.107 30.770 31.700 -1.372 0.000 0.787 193 W N 1.109 122.249 121.300 -0.266 0.000 2.611 193 W HA 0.104 4.776 4.660 0.020 0.000 0.251 193 W C 1.176 177.711 176.519 0.027 0.000 1.265 193 W CA 0.347 57.706 57.345 0.024 0.000 1.295 193 W CB -1.595 27.930 29.460 0.108 0.000 1.129 193 W HN 0.001 nan 8.180 nan 0.000 0.630 194 E N 0.573 120.696 120.200 -0.129 0.000 2.474 194 E HA 0.021 4.384 4.350 0.021 0.000 0.194 194 E C 0.724 177.330 176.600 0.009 0.000 1.041 194 E CA 0.061 56.468 56.400 0.012 0.000 0.874 194 E CB 0.212 29.921 29.700 0.014 0.000 0.914 194 E HN 0.061 nan 8.360 nan 0.000 0.498 195 S N 0.269 115.915 115.700 -0.089 0.000 2.565 195 S HA 0.060 4.543 4.470 0.021 0.000 0.276 195 S C 0.753 175.390 174.600 0.062 0.000 1.326 195 S CA -0.045 58.144 58.200 -0.018 0.000 1.045 195 S CB 1.160 64.247 63.200 -0.189 0.000 0.918 195 S HN 0.054 nan 8.310 nan 0.000 0.505 196 T N 2.450 117.063 114.554 0.097 0.000 3.085 196 T HA 0.245 4.608 4.350 0.021 0.000 0.264 196 T C -0.668 174.087 174.700 0.092 0.000 1.019 196 T CA -0.218 61.933 62.100 0.085 0.000 0.910 196 T CB -0.195 68.714 68.868 0.068 0.000 1.059 196 T HN 0.615 nan 8.240 nan 0.000 0.542 197 D N 0.706 121.185 120.400 0.132 0.000 2.527 197 D HA 0.170 4.822 4.640 0.021 0.000 0.242 197 D C 0.530 176.965 176.300 0.225 0.000 1.285 197 D CA -0.411 53.681 54.000 0.155 0.000 0.886 197 D CB 0.197 41.075 40.800 0.131 0.000 1.402 197 D HN 0.112 nan 8.370 nan 0.000 0.528 198 I N 2.132 122.807 120.570 0.176 0.000 2.546 198 I HA -0.117 4.065 4.170 0.021 0.000 0.255 198 I C 1.773 178.009 176.117 0.198 0.000 1.163 198 I CA 1.051 62.465 61.300 0.189 0.000 1.457 198 I CB 0.302 38.410 38.000 0.180 0.000 1.092 198 I HN 0.259 nan 8.210 nan 0.000 0.434 199 V N 0.249 120.263 119.914 0.167 0.000 2.261 199 V HA -0.308 3.824 4.120 0.021 0.000 0.246 199 V C 2.313 178.481 176.094 0.125 0.000 1.047 199 V CA 2.339 64.717 62.300 0.130 0.000 1.015 199 V CB -1.078 30.812 31.823 0.111 0.000 0.642 199 V HN 0.493 nan 8.190 nan 0.000 0.446 200 F N 0.763 120.723 119.950 0.017 0.000 2.095 200 F HA -0.255 4.285 4.527 0.021 0.000 0.298 200 F C 2.460 178.190 175.800 -0.117 0.000 1.104 200 F CA 2.403 60.372 58.000 -0.052 0.000 1.232 200 F CB -0.546 38.426 39.000 -0.046 0.000 0.987 200 F HN 0.286 nan 8.300 nan 0.000 0.475 201 H N -0.573 118.481 119.070 -0.026 0.000 2.290 201 H HA -0.154 4.414 4.556 0.020 0.000 0.298 201 H C 2.174 177.397 175.328 -0.175 0.000 1.087 201 H CA 2.688 58.680 56.048 -0.094 0.000 1.291 201 H CB -0.472 29.369 29.762 0.130 0.000 1.369 201 H HN 0.263 nan 8.280 nan 0.000 0.492 202 T N 0.955 115.562 114.554 0.088 0.000 2.746 202 T HA -0.121 4.242 4.350 0.021 0.000 0.267 202 T C 2.074 176.715 174.700 -0.098 0.000 1.039 202 T CA 1.110 63.239 62.100 0.048 0.000 1.142 202 T CB -0.027 68.905 68.868 0.107 0.000 0.866 202 T HN 0.230 nan 8.240 nan 0.000 0.444 203 R N 0.883 121.278 120.500 -0.176 0.000 2.073 203 R HA 0.117 4.469 4.340 0.021 0.000 0.234 203 R C 2.435 178.530 176.300 -0.342 0.000 1.134 203 R CA 1.053 57.019 56.100 -0.222 0.000 0.952 203 R CB -0.830 29.344 30.300 -0.210 0.000 0.850 203 R HN 0.367 nan 8.270 nan 0.000 0.433 204 M N 0.077 119.303 119.600 -0.624 0.000 2.117 204 M HA -0.053 4.439 4.480 0.021 0.000 0.262 204 M C 2.255 178.337 176.300 -0.364 0.000 1.065 204 M CA 1.705 56.590 55.300 -0.693 0.000 1.114 204 M CB -1.127 30.607 32.600 -1.442 0.000 1.361 204 M HN 0.119 nan 8.290 nan 0.000 0.408 205 A N 0.347 122.994 122.820 -0.288 0.000 1.908 205 A HA -0.154 4.178 4.320 0.021 0.000 0.218 205 A C 2.238 179.790 177.584 -0.053 0.000 1.181 205 A CA 1.496 53.470 52.037 -0.105 0.000 0.627 205 A CB -0.864 18.110 19.000 -0.042 0.000 0.818 205 A HN 0.473 nan 8.150 nan 0.000 0.445 206 I N -0.538 119.992 120.570 -0.066 0.000 2.252 206 I HA -0.235 3.948 4.170 0.021 0.000 0.245 206 I C 2.483 178.573 176.117 -0.044 0.000 1.102 206 I CA 1.412 62.693 61.300 -0.032 0.000 1.385 206 I CB -0.421 37.561 38.000 -0.031 0.000 1.064 206 I HN 0.409 nan 8.210 nan 0.000 0.414 207 E N 0.512 120.659 120.200 -0.088 0.000 2.110 207 E HA -0.255 4.108 4.350 0.021 0.000 0.193 207 E C 1.884 178.451 176.600 -0.056 0.000 0.988 207 E CA 1.098 57.450 56.400 -0.080 0.000 0.804 207 E CB -0.079 29.547 29.700 -0.124 0.000 0.745 207 E HN 0.608 nan 8.360 nan 0.000 0.458 208 Q N -0.806 118.961 119.800 -0.055 0.000 2.360 208 Q HA 0.105 4.458 4.340 0.021 0.000 0.202 208 Q C 0.675 176.670 176.000 -0.007 0.000 0.915 208 Q CA 0.337 56.121 55.803 -0.031 0.000 0.943 208 Q CB 0.979 29.700 28.738 -0.028 0.000 1.064 208 Q HN 0.340 nan 8.270 nan 0.000 0.511 209 G N 2.001 110.804 108.800 0.005 0.000 2.198 209 G HA2 -0.218 3.754 3.960 0.021 0.000 0.257 209 G HA3 -0.218 3.754 3.960 0.021 0.000 0.257 209 G C -0.109 174.826 174.900 0.059 0.000 1.042 209 G CA 0.055 45.176 45.100 0.034 0.000 0.791 209 G HN 0.299 nan 8.290 nan 0.000 0.502 210 N N 0.281 119.017 118.700 0.060 0.000 2.538 210 N HA 0.291 5.044 4.740 0.021 0.000 0.291 210 N C 0.406 176.001 175.510 0.142 0.000 1.323 210 N CA 0.291 53.398 53.050 0.095 0.000 0.934 210 N CB 0.963 39.489 38.487 0.065 0.000 1.255 210 N HN 0.590 nan 8.380 nan 0.000 0.509 211 D N -0.578 119.920 120.400 0.163 0.000 3.443 211 D HA 0.317 4.970 4.640 0.021 0.000 0.199 211 D C 0.083 176.527 176.300 0.239 0.000 1.137 211 D CA -0.340 53.765 54.000 0.174 0.000 1.258 211 D CB 0.745 41.610 40.800 0.108 0.000 1.001 211 D HN -0.213 nan 8.370 nan 0.000 0.320 212 I N 2.031 122.689 120.570 0.148 0.000 2.648 212 I HA 0.077 4.260 4.170 0.021 0.000 0.284 212 I C 0.485 176.696 176.117 0.157 0.000 1.153 212 I CA 0.560 61.902 61.300 0.070 0.000 1.426 212 I CB 0.087 38.095 38.000 0.013 0.000 1.381 212 I HN 0.518 nan 8.210 nan 0.000 0.571 213 F N 3.999 123.984 119.950 0.059 0.000 2.964 213 F HA 0.474 5.012 4.527 0.018 0.000 0.371 213 F C 0.472 176.296 175.800 0.041 0.000 1.026 213 F CA -0.522 57.507 58.000 0.048 0.000 1.106 213 F CB -0.529 38.503 39.000 0.053 0.000 1.135 213 F HN 0.118 nan 8.300 nan 0.000 0.557 214 I N 0.000 120.333 120.570 -0.396 0.000 2.984 214 I HA 0.000 4.182 4.170 0.021 0.000 0.288 214 I CA 0.000 61.174 61.300 -0.211 0.000 1.566 214 I CB 0.000 37.820 38.000 -0.299 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494