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 1rqr_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFXSDL GTTDDSVAQC KGLXYSICPD VTVVDVCHSX TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREXVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGXSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.100 56.100 0.001 0.000 0.921 8 R CB 0.000 30.306 30.300 0.009 0.000 0.687 9 P HA 0.346 nan 4.420 nan 0.000 0.277 9 P C -0.483 176.788 177.300 -0.048 0.000 1.240 9 P CA -0.285 62.789 63.100 -0.042 0.000 0.798 9 P CB 1.406 33.072 31.700 -0.058 0.000 0.979 10 I N 1.763 122.290 120.570 -0.072 0.000 2.465 10 I HA 0.375 4.545 4.170 0.001 0.000 0.291 10 I C -0.025 175.975 176.117 -0.195 0.000 1.014 10 I CA -0.918 60.333 61.300 -0.082 0.000 1.093 10 I CB 1.813 39.813 38.000 -0.001 0.000 1.267 10 I HN 0.171 nan 8.210 nan 0.000 0.431 11 I N 5.605 126.059 120.570 -0.193 0.000 2.362 11 I HA 0.489 4.659 4.170 0.001 0.000 0.289 11 I C 0.092 176.093 176.117 -0.193 0.000 0.994 11 I CA -0.423 60.729 61.300 -0.246 0.000 1.158 11 I CB 1.734 39.601 38.000 -0.223 0.000 1.315 11 I HN 0.565 nan 8.210 nan 0.000 0.451 12 A N 6.858 129.497 122.820 -0.302 0.000 2.260 12 A HA 0.649 4.969 4.320 0.001 0.000 0.308 12 A C -0.924 176.734 177.584 0.124 0.000 1.254 12 A CA -0.215 51.752 52.037 -0.117 0.000 0.874 12 A CB 0.532 19.329 19.000 -0.338 0.000 1.153 12 A HN 0.552 nan 8.150 nan 0.000 0.527 16 D N 0.098 120.531 120.400 0.054 0.000 2.463 16 D HA 0.242 4.883 4.640 0.001 0.000 0.224 16 D C 1.123 177.410 176.300 -0.022 0.000 1.174 16 D CA -0.334 53.660 54.000 -0.010 0.000 0.829 16 D CB -0.500 40.256 40.800 -0.073 0.000 0.993 16 D HN 0.479 nan 8.370 nan 0.000 0.497 17 L N 0.015 121.251 121.223 0.021 0.000 2.552 17 L HA 0.265 4.606 4.340 0.001 0.000 0.227 17 L C 1.373 178.210 176.870 -0.055 0.000 1.146 17 L CA 0.420 55.251 54.840 -0.016 0.000 0.858 17 L CB -0.726 41.348 42.059 0.025 0.000 0.969 17 L HN 0.312 nan 8.230 nan 0.000 0.451 18 G N 0.552 109.331 108.800 -0.036 0.000 2.855 18 G HA2 -0.272 3.688 3.960 0.001 0.000 0.352 18 G HA3 -0.272 3.688 3.960 0.001 0.000 0.352 18 G C 0.279 175.142 174.900 -0.063 0.000 1.415 18 G CA -0.105 44.970 45.100 -0.043 0.000 0.871 18 G HN 0.234 nan 8.290 nan 0.000 0.543 19 T N -3.553 110.972 114.554 -0.049 0.000 3.296 19 T HA 0.465 4.815 4.350 0.001 0.000 0.285 19 T C 1.494 176.169 174.700 -0.042 0.000 1.014 19 T CA 1.068 63.137 62.100 -0.052 0.000 0.920 19 T CB 0.186 69.040 68.868 -0.024 0.000 1.143 19 T HN 1.522 nan 8.240 nan 0.000 0.522 20 T N -1.303 113.224 114.554 -0.044 0.000 3.014 20 T HA 0.207 4.557 4.350 0.001 0.000 0.250 20 T C 0.468 175.150 174.700 -0.030 0.000 1.060 20 T CA 0.209 62.286 62.100 -0.038 0.000 1.040 20 T CB 0.094 68.936 68.868 -0.043 0.000 0.971 20 T HN 0.581 nan 8.240 nan 0.000 0.497 21 D N 1.074 121.456 120.400 -0.029 0.000 2.846 21 D HA 0.157 4.797 4.640 0.001 0.000 0.273 21 D C -0.332 175.967 176.300 -0.002 0.000 1.145 21 D CA -0.460 53.530 54.000 -0.016 0.000 1.091 21 D CB 0.205 40.991 40.800 -0.022 0.000 1.364 21 D HN 0.073 nan 8.370 nan 0.000 0.613 22 D N -0.853 119.558 120.400 0.019 0.000 2.325 22 D HA 0.048 4.689 4.640 0.001 0.000 0.225 22 D C 0.737 177.094 176.300 0.095 0.000 1.096 22 D CA -0.097 53.931 54.000 0.047 0.000 0.844 22 D CB 0.081 40.911 40.800 0.050 0.000 0.925 22 D HN 0.165 nan 8.370 nan 0.000 0.513 23 S N 0.250 116.009 115.700 0.098 0.000 2.356 23 S HA -0.124 4.347 4.470 0.001 0.000 0.223 23 S C 2.211 176.988 174.600 0.295 0.000 1.032 23 S CA 0.871 59.214 58.200 0.238 0.000 1.005 23 S CB -0.270 62.981 63.200 0.086 0.000 0.867 23 S HN 0.207 nan 8.310 nan 0.000 0.449 24 V N 2.171 122.163 119.914 0.130 0.000 2.343 24 V HA -0.197 3.923 4.120 0.001 0.000 0.247 24 V C 2.706 178.901 176.094 0.169 0.000 1.051 24 V CA 1.641 64.019 62.300 0.131 0.000 1.036 24 V CB -1.306 30.387 31.823 -0.217 0.000 0.654 24 V HN 0.547 nan 8.190 nan 0.000 0.451 25 A N -0.884 122.001 122.820 0.108 0.000 1.908 25 A HA -0.330 3.990 4.320 0.001 0.000 0.218 25 A C 2.180 179.823 177.584 0.098 0.000 1.181 25 A CA 2.169 54.268 52.037 0.103 0.000 0.627 25 A CB -0.541 18.505 19.000 0.076 0.000 0.818 25 A HN 0.633 nan 8.150 nan 0.000 0.445 26 Q N -1.031 118.834 119.800 0.108 0.000 2.096 26 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 26 Q C 2.364 178.358 176.000 -0.011 0.000 0.982 26 Q CA 1.809 57.652 55.803 0.066 0.000 0.850 26 Q CB -0.464 28.347 28.738 0.120 0.000 0.901 26 Q HN 0.809 nan 8.270 nan 0.000 0.422 27 C N 0.639 119.937 119.300 -0.003 0.000 2.453 27 C HA -0.089 4.372 4.460 0.001 0.000 0.277 27 C C 2.405 177.298 174.990 -0.160 0.000 1.262 27 C CA 0.493 59.435 59.018 -0.127 0.000 1.718 27 C CB -0.692 26.985 27.740 -0.104 0.000 2.031 27 C HN 0.466 nan 8.230 nan 0.000 0.480 28 K N 0.769 121.139 120.400 -0.049 0.000 2.063 28 K HA -0.117 4.204 4.320 0.001 0.000 0.208 28 K C 2.233 178.858 176.600 0.043 0.000 1.048 28 K CA 1.748 58.012 56.287 -0.037 0.000 0.928 28 K CB -0.566 32.026 32.500 0.152 0.000 0.713 28 K HN 0.626 nan 8.250 nan 0.000 0.442 29 G N 1.760 110.616 108.800 0.093 0.000 2.418 29 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 29 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 29 G C 0.944 175.869 174.900 0.041 0.000 1.158 29 G CA 0.395 45.569 45.100 0.123 0.000 0.771 29 G HN 0.036 nan 8.290 nan 0.000 0.545 33 S N 0.790 116.517 115.700 0.045 0.000 2.382 33 S HA -0.112 4.358 4.470 0.001 0.000 0.228 33 S C 1.758 176.316 174.600 -0.070 0.000 1.027 33 S CA 2.012 60.204 58.200 -0.012 0.000 0.991 33 S CB -0.126 63.056 63.200 -0.030 0.000 0.823 33 S HN 0.372 nan 8.310 nan 0.000 0.469 34 I N -0.883 119.603 120.570 -0.141 0.000 2.927 34 I HA 0.103 4.273 4.170 0.001 0.000 0.268 34 I C 0.692 176.682 176.117 -0.212 0.000 1.153 34 I CA 0.377 61.528 61.300 -0.248 0.000 1.459 34 I CB 0.408 38.151 38.000 -0.429 0.000 1.149 34 I HN 0.231 nan 8.210 nan 0.000 0.443 35 C N 2.510 121.712 119.300 -0.164 0.000 2.816 35 C HA 0.388 4.848 4.460 0.001 0.000 0.255 35 C C -1.455 173.510 174.990 -0.041 0.000 1.141 35 C CA -1.533 57.417 59.018 -0.114 0.000 1.554 35 C CB -0.263 27.390 27.740 -0.145 0.000 1.778 35 C HN 0.106 nan 8.230 nan 0.000 0.429 36 P HA -0.101 nan 4.420 nan 0.000 0.220 36 P C 0.865 178.228 177.300 0.104 0.000 1.148 36 P CA 1.468 64.611 63.100 0.072 0.000 0.803 36 P CB 0.052 31.771 31.700 0.031 0.000 0.782 37 D N -1.181 119.250 120.400 0.053 0.000 2.336 37 D HA 0.011 4.652 4.640 0.001 0.000 0.228 37 D C 0.374 176.706 176.300 0.055 0.000 1.120 37 D CA -0.331 53.700 54.000 0.052 0.000 0.839 37 D CB -0.764 40.048 40.800 0.021 0.000 0.932 37 D HN -0.003 nan 8.370 nan 0.000 0.509 38 V N 0.375 120.321 119.914 0.053 0.000 2.775 38 V HA 0.234 4.355 4.120 0.001 0.000 0.299 38 V C -0.040 176.095 176.094 0.067 0.000 1.062 38 V CA 0.081 62.373 62.300 -0.013 0.000 1.063 38 V CB 1.450 33.177 31.823 -0.161 0.000 0.994 38 V HN 0.175 nan 8.190 nan 0.000 0.483 39 T N 5.882 120.457 114.554 0.035 0.000 2.758 39 T HA 0.450 4.801 4.350 0.001 0.000 0.285 39 T C -0.525 174.189 174.700 0.023 0.000 0.981 39 T CA -0.208 61.942 62.100 0.085 0.000 0.965 39 T CB 1.155 70.075 68.868 0.087 0.000 0.927 39 T HN 0.500 nan 8.240 nan 0.000 0.448 40 V N 5.284 125.224 119.914 0.044 0.000 2.318 40 V HA 0.296 4.417 4.120 0.001 0.000 0.271 40 V C 0.088 176.256 176.094 0.123 0.000 1.030 40 V CA -0.731 61.575 62.300 0.009 0.000 0.844 40 V CB 1.198 32.976 31.823 -0.074 0.000 1.015 40 V HN 0.670 nan 8.190 nan 0.000 0.460 41 V N 4.496 124.490 119.914 0.132 0.000 2.348 41 V HA 0.259 4.379 4.120 0.001 0.000 0.270 41 V C 0.226 176.443 176.094 0.205 0.000 1.037 41 V CA -0.738 61.677 62.300 0.191 0.000 0.872 41 V CB 1.089 33.081 31.823 0.281 0.000 1.002 41 V HN 0.753 nan 8.190 nan 0.000 0.464 42 D N 3.962 124.486 120.400 0.207 0.000 2.434 42 D HA 0.093 4.733 4.640 0.001 0.000 0.252 42 D C 0.964 177.306 176.300 0.070 0.000 1.185 42 D CA 0.111 54.214 54.000 0.172 0.000 0.886 42 D CB 2.187 43.107 40.800 0.199 0.000 1.148 42 D HN 0.257 nan 8.370 nan 0.000 0.483 43 V N 2.152 122.049 119.914 -0.029 0.000 2.249 43 V HA -0.057 4.063 4.120 0.001 0.000 0.239 43 V C 0.989 176.976 176.094 -0.179 0.000 1.038 43 V CA 1.118 63.391 62.300 -0.045 0.000 1.005 43 V CB -0.248 31.563 31.823 -0.020 0.000 0.646 43 V HN 0.930 nan 8.190 nan 0.000 0.455 44 C N -1.704 117.352 119.300 -0.406 0.000 3.136 44 C HA 0.440 4.901 4.460 0.001 0.000 0.376 44 C C -0.155 174.449 174.990 -0.643 0.000 1.114 44 C CA -0.800 57.962 59.018 -0.427 0.000 1.110 44 C CB 0.212 27.730 27.740 -0.369 0.000 1.452 44 C HN 0.541 nan 8.230 nan 0.000 0.542 45 H N 0.685 119.658 119.070 -0.161 0.000 2.916 45 H HA 0.288 4.844 4.556 0.001 0.000 0.262 45 H C 0.714 175.967 175.328 -0.126 0.000 1.178 45 H CA 0.452 56.403 56.048 -0.161 0.000 1.090 45 H CB 0.818 30.475 29.762 -0.175 0.000 1.657 45 H HN 0.809 nan 8.280 nan 0.000 0.601 49 P HA 0.000 nan 4.420 nan 0.000 0.263 49 P C 0.394 177.233 177.300 -0.769 0.000 1.175 49 P CA 0.596 63.107 63.100 -0.982 0.000 0.761 49 P CB 0.083 30.659 31.700 -1.873 0.000 0.794 50 W N -0.200 121.114 121.300 0.024 0.000 2.062 50 W HA -0.180 4.481 4.660 0.001 0.000 0.257 50 W C 0.062 176.569 176.519 -0.019 0.000 1.024 50 W CA 0.418 57.769 57.345 0.010 0.000 0.471 50 W CB -2.230 27.236 29.460 0.009 0.000 2.039 50 W HN 0.370 nan 8.180 nan 0.000 1.321 51 D N 2.148 122.584 120.400 0.060 0.000 2.517 51 D HA 0.319 4.959 4.640 0.001 0.000 0.220 51 D C 1.465 177.725 176.300 -0.067 0.000 1.158 51 D CA 0.730 54.719 54.000 -0.019 0.000 0.992 51 D CB 0.495 41.261 40.800 -0.057 0.000 1.058 51 D HN 0.010 nan 8.370 nan 0.000 0.516 52 V N 1.418 121.292 119.914 -0.067 0.000 2.626 52 V HA -0.166 3.954 4.120 0.001 0.000 0.252 52 V C 1.741 177.731 176.094 -0.174 0.000 1.067 52 V CA 1.148 63.418 62.300 -0.050 0.000 1.081 52 V CB -0.535 31.327 31.823 0.064 0.000 0.686 52 V HN 0.162 nan 8.190 nan 0.000 0.468 53 E N 0.820 120.751 120.200 -0.448 0.000 2.153 53 E HA -0.167 4.183 4.350 0.001 0.000 0.194 53 E C 2.227 178.663 176.600 -0.274 0.000 0.988 53 E CA 1.586 57.664 56.400 -0.537 0.000 0.811 53 E CB -0.229 29.096 29.700 -0.625 0.000 0.746 53 E HN 0.867 nan 8.360 nan 0.000 0.466 54 E N -0.156 119.882 120.200 -0.271 0.000 2.051 54 E HA -0.100 4.250 4.350 0.001 0.000 0.189 54 E C 2.200 178.460 176.600 -0.567 0.000 0.979 54 E CA 0.962 57.129 56.400 -0.388 0.000 0.803 54 E CB -0.261 29.276 29.700 -0.273 0.000 0.761 54 E HN 0.281 nan 8.360 nan 0.000 0.451 55 G N 1.008 109.649 108.800 -0.264 0.000 2.469 55 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 55 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 55 G C 1.650 176.508 174.900 -0.069 0.000 1.150 55 G CA 1.171 46.211 45.100 -0.101 0.000 0.763 55 G HN 0.426 nan 8.290 nan 0.000 0.561 56 A N 0.462 123.257 122.820 -0.042 0.000 1.877 56 A HA -0.034 4.287 4.320 0.001 0.000 0.216 56 A C 2.352 179.933 177.584 -0.005 0.000 1.186 56 A CA 1.796 53.859 52.037 0.043 0.000 0.620 56 A CB -0.511 18.598 19.000 0.182 0.000 0.822 56 A HN 0.341 nan 8.150 nan 0.000 0.443 57 R N -1.656 118.766 120.500 -0.129 0.000 2.117 57 R HA -0.192 4.148 4.340 0.001 0.000 0.243 57 R C 1.453 177.776 176.300 0.038 0.000 1.143 57 R CA 1.872 57.910 56.100 -0.103 0.000 0.968 57 R CB -0.329 29.831 30.300 -0.232 0.000 0.863 57 R HN 0.665 nan 8.270 nan 0.000 0.444 58 Y N -0.365 119.988 120.300 0.088 0.000 2.546 58 Y HA 0.015 4.565 4.550 0.001 0.000 0.287 58 Y C 1.765 177.709 175.900 0.073 0.000 1.158 58 Y CA 0.108 58.254 58.100 0.077 0.000 1.307 58 Y CB -0.145 38.336 38.460 0.035 0.000 1.036 58 Y HN 0.207 nan 8.280 nan 0.000 0.532 59 I N -5.538 115.150 120.570 0.196 0.000 4.312 59 I HA 0.155 4.325 4.170 0.001 0.000 0.324 59 I C 1.647 177.845 176.117 0.135 0.000 1.298 59 I CA 0.299 61.690 61.300 0.152 0.000 1.231 59 I CB -0.304 37.818 38.000 0.204 0.000 1.152 59 I HN -0.159 nan 8.210 nan 0.000 0.421 60 V N 2.290 122.287 119.914 0.139 0.000 2.667 60 V HA -0.126 3.995 4.120 0.001 0.000 0.252 60 V C 1.597 177.840 176.094 0.249 0.000 1.065 60 V CA 2.244 64.636 62.300 0.153 0.000 1.083 60 V CB -0.470 31.399 31.823 0.076 0.000 0.692 60 V HN 0.432 nan 8.190 nan 0.000 0.468 61 D N -0.526 120.010 120.400 0.227 0.000 2.340 61 D HA 0.088 4.729 4.640 0.001 0.000 0.220 61 D C 1.920 178.462 176.300 0.403 0.000 1.039 61 D CA 0.323 54.506 54.000 0.305 0.000 0.866 61 D CB 0.378 41.361 40.800 0.304 0.000 0.913 61 D HN 0.418 nan 8.370 nan 0.000 0.523 62 L N 0.865 122.231 121.223 0.239 0.000 2.056 62 L HA -0.074 4.267 4.340 0.001 0.000 0.207 62 L C -0.426 176.656 176.870 0.353 0.000 1.078 62 L CA 1.181 56.187 54.840 0.276 0.000 0.749 62 L CB -1.493 40.484 42.059 -0.137 0.000 0.901 62 L HN -0.020 nan 8.230 nan 0.000 0.433 63 P HA -0.233 nan 4.420 nan 0.000 0.215 63 P C 1.272 178.492 177.300 -0.134 0.000 1.157 63 P CA 1.541 64.450 63.100 -0.318 0.000 0.874 63 P CB -0.193 31.139 31.700 -0.613 0.000 0.790 64 R N -1.060 119.459 120.500 0.031 0.000 2.193 64 R HA -0.094 4.246 4.340 0.001 0.000 0.229 64 R C 1.565 177.826 176.300 -0.064 0.000 1.110 64 R CA 1.517 57.648 56.100 0.050 0.000 0.988 64 R CB -1.461 28.874 30.300 0.057 0.000 0.871 64 R HN 0.166 nan 8.270 nan 0.000 0.458 65 F N 0.013 120.069 119.950 0.176 0.000 2.710 65 F HA 0.245 4.773 4.527 0.001 0.000 0.298 65 F C 0.450 176.141 175.800 -0.183 0.000 1.137 65 F CA 0.139 58.142 58.000 0.004 0.000 1.444 65 F CB 0.074 39.038 39.000 -0.062 0.000 1.111 65 F HN -0.154 nan 8.300 nan 0.000 0.580 66 F N 0.003 120.110 119.950 0.262 0.000 2.470 66 F HA 0.456 4.984 4.527 0.001 0.000 0.329 66 F C -2.081 173.858 175.800 0.232 0.000 1.072 66 F CA -3.103 55.035 58.000 0.229 0.000 0.989 66 F CB 0.473 39.642 39.000 0.282 0.000 1.193 66 F HN -0.400 nan 8.300 nan 0.000 0.481 67 P HA 0.017 nan 4.420 nan 0.000 0.266 67 P C -0.978 176.417 177.300 0.159 0.000 1.195 67 P CA -0.028 63.154 63.100 0.136 0.000 0.768 67 P CB 0.359 32.096 31.700 0.061 0.000 0.838 68 E N 1.205 121.388 120.200 -0.029 0.000 2.452 68 E HA 0.286 4.636 4.350 0.001 0.000 0.261 68 E C 1.355 177.804 176.600 -0.252 0.000 0.987 68 E CA 1.374 57.562 56.400 -0.353 0.000 0.926 68 E CB -0.264 29.264 29.700 -0.287 0.000 0.934 68 E HN 0.748 nan 8.360 nan 0.000 0.452 69 G N 2.487 111.078 108.800 -0.348 0.000 2.195 69 G HA2 -0.257 3.703 3.960 0.001 0.000 0.224 69 G HA3 -0.257 3.703 3.960 0.001 0.000 0.224 69 G C 0.464 175.272 174.900 -0.153 0.000 0.990 69 G CA -0.002 44.984 45.100 -0.189 0.000 0.639 69 G HN 0.550 nan 8.290 nan 0.000 0.514 70 T N 1.079 115.556 114.554 -0.129 0.000 2.940 70 T HA 0.423 4.774 4.350 0.001 0.000 0.309 70 T C 0.433 174.883 174.700 -0.418 0.000 1.056 70 T CA 0.473 62.421 62.100 -0.253 0.000 1.137 70 T CB 2.012 70.731 68.868 -0.249 0.000 0.976 70 T HN 0.554 nan 8.240 nan 0.000 0.547 71 V N 4.467 124.070 119.914 -0.518 0.000 2.384 71 V HA 0.399 4.519 4.120 0.001 0.000 0.287 71 V C -0.532 175.159 176.094 -0.671 0.000 1.020 71 V CA -0.822 61.216 62.300 -0.438 0.000 0.850 71 V CB 0.730 32.422 31.823 -0.218 0.000 0.987 71 V HN 0.703 nan 8.190 nan 0.000 0.436 72 F N 3.236 122.982 119.950 -0.341 0.000 2.411 72 F HA 0.659 5.187 4.527 0.001 0.000 0.355 72 F C 0.684 176.387 175.800 -0.162 0.000 1.117 72 F CA -0.500 57.265 58.000 -0.392 0.000 1.139 72 F CB 1.262 39.743 39.000 -0.865 0.000 1.120 72 F HN 0.517 nan 8.300 nan 0.000 0.493 73 A N 2.694 125.588 122.820 0.123 0.000 2.277 73 A HA 0.649 4.969 4.320 0.001 0.000 0.318 73 A C -0.245 177.553 177.584 0.357 0.000 1.339 73 A CA -0.489 51.668 52.037 0.200 0.000 0.875 73 A CB 0.002 19.058 19.000 0.093 0.000 1.158 73 A HN 0.722 nan 8.150 nan 0.000 0.514 74 T N -0.697 114.042 114.554 0.308 0.000 2.881 74 T HA 0.703 5.053 4.350 0.001 0.000 0.291 74 T C -0.644 174.208 174.700 0.254 0.000 0.990 74 T CA -0.520 61.747 62.100 0.279 0.000 0.976 74 T CB 1.551 70.582 68.868 0.272 0.000 0.970 74 T HN 0.787 nan 8.240 nan 0.000 0.438 75 T N 1.823 116.526 114.554 0.249 0.000 3.237 75 T HA 0.564 4.915 4.350 0.001 0.000 0.319 75 T C -1.261 173.573 174.700 0.224 0.000 1.037 75 T CA -0.339 61.917 62.100 0.259 0.000 1.048 75 T CB 1.751 70.866 68.868 0.412 0.000 1.081 75 T HN 0.938 nan 8.240 nan 0.000 0.455 76 T N 4.271 118.932 114.554 0.179 0.000 2.824 76 T HA 0.607 4.957 4.350 0.001 0.000 0.282 76 T C -1.456 173.395 174.700 0.252 0.000 0.993 76 T CA -0.371 61.857 62.100 0.213 0.000 0.967 76 T CB 0.895 69.848 68.868 0.141 0.000 0.960 76 T HN 0.668 nan 8.240 nan 0.000 0.441 77 Y N 6.603 127.063 120.300 0.266 0.000 2.511 77 Y HA 0.303 4.854 4.550 0.001 0.000 0.356 77 Y C -1.569 174.457 175.900 0.210 0.000 1.002 77 Y CA -2.125 56.120 58.100 0.241 0.000 1.127 77 Y CB 1.524 40.146 38.460 0.270 0.000 1.137 77 Y HN 0.590 nan 8.280 nan 0.000 0.652 78 P HA -0.160 nan 4.420 nan 0.000 0.221 78 P C 0.876 178.211 177.300 0.060 0.000 1.145 78 P CA 1.151 64.319 63.100 0.114 0.000 0.795 78 P CB 0.305 31.978 31.700 -0.044 0.000 0.775 79 A N -0.319 122.604 122.820 0.172 0.000 2.476 79 A HA 0.157 4.477 4.320 0.001 0.000 0.263 79 A C 0.922 178.538 177.584 0.052 0.000 1.342 79 A CA -0.063 52.043 52.037 0.115 0.000 0.926 79 A CB -1.269 17.819 19.000 0.147 0.000 1.019 79 A HN 0.167 nan 8.150 nan 0.000 0.515 80 T N -0.667 113.868 114.554 -0.031 0.000 2.928 80 T HA 0.384 4.735 4.350 0.001 0.000 0.305 80 T C 1.435 175.685 174.700 -0.749 0.000 1.035 80 T CA 1.459 63.221 62.100 -0.563 0.000 1.145 80 T CB 0.190 68.903 68.868 -0.259 0.000 0.963 80 T HN 1.694 nan 8.240 nan 0.000 0.545 81 G N 3.101 110.987 108.800 -1.524 0.000 2.179 81 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 81 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 81 G C 0.325 175.043 174.900 -0.303 0.000 0.977 81 G CA 0.754 45.434 45.100 -0.700 0.000 0.641 81 G HN 1.366 nan 8.290 nan 0.000 0.533 82 T N -3.163 111.245 114.554 -0.243 0.000 2.910 82 T HA 0.606 4.956 4.350 0.001 0.000 0.279 82 T C 1.751 176.547 174.700 0.160 0.000 0.989 82 T CA 0.931 63.035 62.100 0.006 0.000 0.968 82 T CB 1.168 70.049 68.868 0.021 0.000 1.135 82 T HN 0.909 nan 8.240 nan 0.000 0.562 83 T N -2.097 112.531 114.554 0.123 0.000 3.077 83 T HA 0.018 4.368 4.350 0.001 0.000 0.269 83 T C 1.076 175.871 174.700 0.158 0.000 1.146 83 T CA 0.821 62.999 62.100 0.130 0.000 1.091 83 T CB -0.908 68.009 68.868 0.081 0.000 0.892 83 T HN 0.752 nan 8.240 nan 0.000 0.533 84 T N 2.415 117.088 114.554 0.200 0.000 2.946 84 T HA 0.251 4.601 4.350 0.001 0.000 0.311 84 T C -0.085 174.785 174.700 0.283 0.000 1.063 84 T CA -0.262 61.975 62.100 0.228 0.000 1.139 84 T CB 0.102 69.129 68.868 0.265 0.000 0.994 84 T HN 0.236 nan 8.240 nan 0.000 0.547 85 R N 3.037 123.660 120.500 0.206 0.000 2.744 85 R HA 0.480 4.820 4.340 0.001 0.000 0.279 85 R C 0.060 176.469 176.300 0.181 0.000 0.977 85 R CA -0.704 55.496 56.100 0.167 0.000 0.906 85 R CB 1.889 32.240 30.300 0.085 0.000 1.197 85 R HN 0.660 nan 8.270 nan 0.000 0.463 86 S N 0.030 115.846 115.700 0.195 0.000 2.626 86 S HA 0.285 4.755 4.470 0.001 0.000 0.257 86 S C -0.256 174.403 174.600 0.099 0.000 1.288 86 S CA -0.539 57.767 58.200 0.176 0.000 0.980 86 S CB 0.874 64.204 63.200 0.217 0.000 0.975 86 S HN 0.368 nan 8.310 nan 0.000 0.577 87 V N 0.193 120.155 119.914 0.080 0.000 2.709 87 V HA 0.782 4.902 4.120 0.001 0.000 0.308 87 V C -0.940 175.213 176.094 0.097 0.000 1.062 87 V CA -0.621 61.719 62.300 0.066 0.000 0.901 87 V CB 1.327 33.152 31.823 0.004 0.000 1.003 87 V HN 0.970 nan 8.190 nan 0.000 0.425 88 A N 6.091 128.991 122.820 0.133 0.000 2.318 88 A HA 0.878 5.198 4.320 0.001 0.000 0.317 88 A C -0.681 177.021 177.584 0.195 0.000 1.159 88 A CA -0.147 51.994 52.037 0.174 0.000 0.799 88 A CB 1.528 20.638 19.000 0.184 0.000 1.194 88 A HN 1.955 nan 8.150 nan 0.000 0.479 89 V N 0.401 120.429 119.914 0.191 0.000 2.789 89 V HA 0.740 4.860 4.120 0.001 0.000 0.311 89 V C -0.343 175.906 176.094 0.258 0.000 1.073 89 V CA -1.030 61.378 62.300 0.179 0.000 0.921 89 V CB 1.656 33.495 31.823 0.026 0.000 1.009 89 V HN 0.969 nan 8.190 nan 0.000 0.426 90 R N 3.711 124.373 120.500 0.270 0.000 2.254 90 R HA 0.655 4.996 4.340 0.001 0.000 0.318 90 R C 0.039 176.508 176.300 0.282 0.000 1.031 90 R CA -0.557 55.703 56.100 0.267 0.000 0.905 90 R CB 1.069 31.504 30.300 0.224 0.000 1.050 90 R HN 0.959 nan 8.270 nan 0.000 0.456 91 I N 0.689 121.441 120.570 0.303 0.000 2.886 91 I HA 0.280 4.450 4.170 0.001 0.000 0.299 91 I C 0.706 176.971 176.117 0.247 0.000 1.044 91 I CA -0.598 60.867 61.300 0.276 0.000 1.310 91 I CB 1.253 39.395 38.000 0.237 0.000 1.441 91 I HN 0.619 nan 8.210 nan 0.000 0.578 92 K N 0.863 121.400 120.400 0.228 0.000 2.312 92 K HA 0.170 4.491 4.320 0.001 0.000 0.223 92 K C 0.285 177.020 176.600 0.224 0.000 1.043 92 K CA -0.137 56.261 56.287 0.185 0.000 0.981 92 K CB 0.103 32.679 32.500 0.127 0.000 1.142 92 K HN 0.637 nan 8.250 nan 0.000 0.463 93 Q N 0.880 120.823 119.800 0.239 0.000 2.297 93 Q HA 0.080 4.420 4.340 0.001 0.000 0.267 93 Q C 0.562 176.795 176.000 0.389 0.000 1.006 93 Q CA 0.256 56.232 55.803 0.288 0.000 0.896 93 Q CB 1.471 30.347 28.738 0.230 0.000 1.186 93 Q HN 0.531 nan 8.270 nan 0.000 0.392 94 A N 3.222 126.296 122.820 0.424 0.000 1.972 94 A HA 0.180 4.500 4.320 0.001 0.000 0.219 94 A C 0.675 178.535 177.584 0.460 0.000 1.169 94 A CA 1.118 53.405 52.037 0.417 0.000 0.635 94 A CB -0.344 18.984 19.000 0.548 0.000 0.810 94 A HN 1.199 nan 8.150 nan 0.000 0.446 95 A N -1.647 121.408 122.820 0.390 0.000 2.434 95 A HA -0.055 4.266 4.320 0.001 0.000 0.686 95 A C -0.039 177.445 177.584 -0.166 0.000 0.139 95 A CA 0.648 52.749 52.037 0.106 0.000 0.029 95 A CB -1.441 17.621 19.000 0.104 0.000 3.971 95 A HN 0.578 nan 8.150 nan 0.000 0.548 96 K N 0.504 120.576 120.400 -0.546 0.000 2.187 96 K HA 0.558 4.878 4.320 0.001 0.000 0.247 96 K C 1.014 177.451 176.600 -0.272 0.000 1.019 96 K CA 0.953 56.848 56.287 -0.653 0.000 0.893 96 K CB 0.555 32.614 32.500 -0.734 0.000 1.025 96 K HN 1.617 nan 8.250 nan 0.000 0.500 97 G N -1.510 107.172 108.800 -0.196 0.000 2.619 97 G HA2 0.589 4.549 3.960 0.001 0.000 0.305 97 G HA3 0.589 4.549 3.960 0.001 0.000 0.305 97 G C -0.544 174.342 174.900 -0.023 0.000 1.330 97 G CA -0.208 44.855 45.100 -0.061 0.000 0.789 97 G HN 0.836 nan 8.290 nan 0.000 0.487 98 G N -1.456 107.364 108.800 0.034 0.000 2.587 98 G HA2 0.345 4.305 3.960 0.001 0.000 0.212 98 G HA3 0.345 4.305 3.960 0.001 0.000 0.212 98 G C 1.142 176.023 174.900 -0.032 0.000 1.327 98 G CA 1.037 46.158 45.100 0.036 0.000 0.898 98 G HN 2.049 nan 8.290 nan 0.000 0.551 99 A N -1.181 121.627 122.820 -0.019 0.000 1.970 99 A HA 0.198 4.519 4.320 0.001 0.000 0.216 99 A C 2.420 179.974 177.584 -0.050 0.000 1.170 99 A CA 2.240 54.249 52.037 -0.047 0.000 0.645 99 A CB -0.252 18.772 19.000 0.039 0.000 0.816 99 A HN 0.548 nan 8.150 nan 0.000 0.447 100 R N -0.995 119.492 120.500 -0.021 0.000 2.075 100 R HA 0.215 4.556 4.340 0.001 0.000 0.220 100 R C 0.829 177.087 176.300 -0.070 0.000 1.118 100 R CA 0.930 57.013 56.100 -0.029 0.000 0.986 100 R CB -1.090 29.204 30.300 -0.010 0.000 0.884 100 R HN 0.930 nan 8.270 nan 0.000 0.439 101 G N 2.385 111.135 108.800 -0.084 0.000 2.662 101 G HA2 -0.104 3.856 3.960 0.001 0.000 0.558 101 G HA3 -0.104 3.856 3.960 0.001 0.000 0.558 101 G C -0.649 174.143 174.900 -0.181 0.000 1.081 101 G CA -0.010 45.012 45.100 -0.130 0.000 1.261 101 G HN 0.341 nan 8.290 nan 0.000 0.559 102 Q N 0.164 119.829 119.800 -0.224 0.000 2.633 102 Q HA 0.625 4.965 4.340 0.001 0.000 0.289 102 Q C -0.868 174.966 176.000 -0.277 0.000 0.940 102 Q CA -1.460 54.197 55.803 -0.243 0.000 0.785 102 Q CB 1.351 30.044 28.738 -0.075 0.000 1.467 102 Q HN 0.441 nan 8.270 nan 0.000 0.401 103 W N 0.772 122.067 121.300 -0.008 0.000 2.170 103 W HA 0.585 5.245 4.660 0.001 0.000 0.336 103 W C 0.421 176.924 176.519 -0.027 0.000 1.283 103 W CA -0.264 57.070 57.345 -0.019 0.000 1.224 103 W CB 1.005 30.475 29.460 0.016 0.000 1.132 103 W HN 0.721 nan 8.180 nan 0.000 0.571 104 A N 2.361 125.301 122.820 0.201 0.000 2.322 104 A HA 0.853 5.174 4.320 0.001 0.000 0.269 104 A C 0.442 178.191 177.584 0.276 0.000 1.094 104 A CA 0.449 52.548 52.037 0.104 0.000 0.807 104 A CB 0.310 19.141 19.000 -0.282 0.000 1.047 104 A HN 1.316 nan 8.150 nan 0.000 0.487 105 G N -0.313 108.656 108.800 0.281 0.000 2.408 105 G HA2 0.409 4.369 3.960 0.001 0.000 0.682 105 G HA3 0.409 4.369 3.960 0.001 0.000 0.682 105 G C -0.144 174.848 174.900 0.153 0.000 1.303 105 G CA -0.218 45.086 45.100 0.340 0.000 0.966 105 G HN 1.944 nan 8.290 nan 0.000 0.560 106 S N -0.084 115.673 115.700 0.094 0.000 2.600 106 S HA 0.731 5.202 4.470 0.001 0.000 0.265 106 S C 1.658 176.216 174.600 -0.070 0.000 1.325 106 S CA 0.947 59.155 58.200 0.013 0.000 1.002 106 S CB 1.018 64.227 63.200 0.015 0.000 0.921 106 S HN 2.857 nan 8.310 nan 0.000 0.554 107 G N 1.199 109.973 108.800 -0.044 0.000 2.574 107 G HA2 -0.105 3.855 3.960 0.001 0.000 0.286 107 G HA3 -0.105 3.855 3.960 0.001 0.000 0.286 107 G C 0.835 175.721 174.900 -0.024 0.000 1.212 107 G CA 0.536 45.605 45.100 -0.051 0.000 0.979 107 G HN 1.874 nan 8.290 nan 0.000 0.557 108 A N 0.447 123.251 122.820 -0.027 0.000 2.238 108 A HA 0.609 4.930 4.320 0.001 0.000 0.208 108 A C 1.982 179.609 177.584 0.071 0.000 1.177 108 A CA 1.808 53.862 52.037 0.028 0.000 0.804 108 A CB -0.913 18.108 19.000 0.035 0.000 0.823 108 A HN 2.896 nan 8.150 nan 0.000 0.482 109 G N -1.744 107.047 108.800 -0.015 0.000 2.663 109 G HA2 -0.025 3.935 3.960 0.001 0.000 0.686 109 G HA3 -0.025 3.935 3.960 0.001 0.000 0.686 109 G C -0.526 174.294 174.900 -0.133 0.000 1.246 109 G CA -0.753 44.362 45.100 0.024 0.000 0.795 109 G HN 0.390 nan 8.290 nan 0.000 0.627 110 F N 1.529 121.474 119.950 -0.009 0.000 2.516 110 F HA 0.287 4.815 4.527 0.001 0.000 0.351 110 F C 1.366 176.900 175.800 -0.443 0.000 1.208 110 F CA 0.554 58.470 58.000 -0.139 0.000 1.073 110 F CB 0.653 39.612 39.000 -0.069 0.000 1.203 110 F HN 0.590 nan 8.300 nan 0.000 0.602 111 E N 4.310 124.137 120.200 -0.622 0.000 2.415 111 E HA 0.084 4.435 4.350 0.001 0.000 0.263 111 E C -0.195 175.931 176.600 -0.791 0.000 0.995 111 E CA -0.495 55.097 56.400 -1.345 0.000 0.915 111 E CB 0.536 29.764 29.700 -0.786 0.000 0.951 111 E HN 0.378 nan 8.360 nan 0.000 0.449 112 R N 2.199 122.115 120.500 -0.975 0.000 2.562 112 R HA 0.419 4.759 4.340 0.001 0.000 0.298 112 R C -0.461 175.774 176.300 -0.108 0.000 0.961 112 R CA -0.719 55.208 56.100 -0.289 0.000 0.881 112 R CB 1.605 31.919 30.300 0.024 0.000 1.159 112 R HN 0.582 nan 8.270 nan 0.000 0.450 113 A N 2.535 125.334 122.820 -0.034 0.000 2.448 113 A HA 0.120 4.440 4.320 0.001 0.000 0.239 113 A C 0.236 177.875 177.584 0.091 0.000 1.080 113 A CA -0.102 51.942 52.037 0.011 0.000 0.779 113 A CB 0.210 19.196 19.000 -0.024 0.000 1.026 113 A HN 0.664 nan 8.150 nan 0.000 0.499 114 E N -0.236 120.022 120.200 0.098 0.000 2.369 114 E HA 0.382 4.733 4.350 0.001 0.000 0.255 114 E C 1.035 177.690 176.600 0.092 0.000 1.172 114 E CA 0.423 56.901 56.400 0.130 0.000 0.932 114 E CB 0.235 30.003 29.700 0.113 0.000 1.040 114 E HN 1.308 nan 8.360 nan 0.000 0.454 115 G N 1.058 109.932 108.800 0.123 0.000 2.296 115 G HA2 -0.330 3.630 3.960 0.001 0.000 0.282 115 G HA3 -0.330 3.630 3.960 0.001 0.000 0.282 115 G C 0.654 175.584 174.900 0.050 0.000 1.014 115 G CA 0.830 45.992 45.100 0.104 0.000 0.812 115 G HN 0.364 nan 8.290 nan 0.000 0.508 116 S N -1.430 114.268 115.700 -0.003 0.000 2.540 116 S HA 0.400 4.871 4.470 0.001 0.000 0.218 116 S C 0.108 174.372 174.600 -0.560 0.000 0.977 116 S CA 0.153 58.170 58.200 -0.305 0.000 0.918 116 S CB 0.281 63.197 63.200 -0.473 0.000 0.806 116 S HN 0.533 nan 8.310 nan 0.000 0.496 117 Y N 0.018 120.398 120.300 0.133 0.000 2.512 117 Y HA 0.617 5.167 4.550 0.001 0.000 0.348 117 Y C -0.373 175.643 175.900 0.193 0.000 0.990 117 Y CA -1.105 57.085 58.100 0.150 0.000 1.033 117 Y CB 1.136 39.770 38.460 0.291 0.000 1.259 117 Y HN -0.093 nan 8.280 nan 0.000 0.461 118 I N 2.410 123.143 120.570 0.272 0.000 2.509 118 I HA 0.369 4.539 4.170 0.001 0.000 0.293 118 I C -1.309 174.955 176.117 0.245 0.000 1.020 118 I CA -0.854 60.599 61.300 0.256 0.000 1.088 118 I CB 1.691 39.774 38.000 0.137 0.000 1.267 118 I HN 0.549 nan 8.210 nan 0.000 0.430 119 Y N 6.013 126.442 120.300 0.215 0.000 2.377 119 Y HA 0.624 5.175 4.550 0.001 0.000 0.339 119 Y C -0.267 175.717 175.900 0.140 0.000 1.011 119 Y CA -0.689 57.534 58.100 0.205 0.000 1.093 119 Y CB 2.207 40.761 38.460 0.156 0.000 1.201 119 Y HN 0.372 nan 8.280 nan 0.000 0.455 120 I N 2.903 123.626 120.570 0.256 0.000 2.499 120 I HA 0.871 5.042 4.170 0.001 0.000 0.288 120 I C -1.391 174.846 176.117 0.199 0.000 1.048 120 I CA -0.308 61.106 61.300 0.189 0.000 1.062 120 I CB 0.940 39.017 38.000 0.128 0.000 1.238 120 I HN 0.709 nan 8.210 nan 0.000 0.426 121 A N 7.834 130.753 122.820 0.166 0.000 2.610 121 A HA 0.827 5.147 4.320 0.001 0.000 0.291 121 A C -3.017 174.597 177.584 0.050 0.000 1.086 121 A CA -1.265 50.853 52.037 0.136 0.000 0.677 121 A CB 1.579 20.654 19.000 0.124 0.000 1.278 121 A HN 0.426 nan 8.150 nan 0.000 0.414 122 P HA 0.031 nan 4.420 nan 0.000 0.268 122 P C -0.529 176.669 177.300 -0.170 0.000 1.208 122 P CA 0.025 62.872 63.100 -0.421 0.000 0.777 122 P CB 0.429 31.500 31.700 -1.048 0.000 0.875 123 N N 2.315 120.951 118.700 -0.107 0.000 3.303 123 N HA -0.023 4.718 4.740 0.001 0.000 0.304 123 N C 0.274 175.750 175.510 -0.056 0.000 1.302 123 N CA -0.135 52.880 53.050 -0.057 0.000 1.213 123 N CB -1.272 37.204 38.487 -0.018 0.000 1.481 123 N HN 0.292 nan 8.380 nan 0.000 0.546 124 N N -0.432 118.228 118.700 -0.067 0.000 2.197 124 N HA 0.193 4.933 4.740 0.001 0.000 0.228 124 N C 0.889 176.424 175.510 0.042 0.000 1.212 124 N CA 0.185 53.223 53.050 -0.021 0.000 0.883 124 N CB 0.206 38.666 38.487 -0.046 0.000 1.107 124 N HN 0.157 nan 8.380 nan 0.000 0.519 125 G N 0.369 109.179 108.800 0.017 0.000 2.176 125 G HA2 -0.286 3.675 3.960 0.001 0.000 0.232 125 G HA3 -0.286 3.675 3.960 0.001 0.000 0.232 125 G C 0.599 175.559 174.900 0.099 0.000 0.986 125 G CA 0.276 45.396 45.100 0.033 0.000 0.643 125 G HN 0.333 nan 8.290 nan 0.000 0.522 126 L N 0.545 121.828 121.223 0.100 0.000 2.131 126 L HA 0.271 4.611 4.340 0.001 0.000 0.210 126 L C 2.196 179.110 176.870 0.073 0.000 1.092 126 L CA 2.199 57.123 54.840 0.140 0.000 0.759 126 L CB -0.228 41.884 42.059 0.088 0.000 0.903 126 L HN 0.407 nan 8.230 nan 0.000 0.435 127 L N -1.424 119.776 121.223 -0.038 0.000 2.629 127 L HA 0.053 4.393 4.340 0.001 0.000 0.230 127 L C 1.858 178.604 176.870 -0.207 0.000 1.151 127 L CA 0.014 54.779 54.840 -0.125 0.000 0.924 127 L CB -0.762 41.206 42.059 -0.151 0.000 1.137 127 L HN 0.132 nan 8.230 nan 0.000 0.457 128 T N -0.108 114.272 114.554 -0.290 0.000 2.624 128 T HA -0.245 4.105 4.350 0.001 0.000 0.268 128 T C 2.061 176.573 174.700 -0.314 0.000 1.041 128 T CA 2.481 64.301 62.100 -0.466 0.000 1.159 128 T CB -0.256 67.918 68.868 -1.156 0.000 0.863 128 T HN 0.588 nan 8.240 nan 0.000 0.434 129 T N 0.474 114.897 114.554 -0.219 0.000 2.857 129 T HA -0.007 4.343 4.350 0.001 0.000 0.266 129 T C 2.054 176.681 174.700 -0.123 0.000 1.048 129 T CA 0.826 62.852 62.100 -0.124 0.000 1.139 129 T CB -0.897 67.957 68.868 -0.023 0.000 0.874 129 T HN 0.187 nan 8.240 nan 0.000 0.455 130 V N 2.143 121.980 119.914 -0.129 0.000 2.278 130 V HA -0.181 3.939 4.120 0.001 0.000 0.251 130 V C 2.741 178.798 176.094 -0.061 0.000 1.062 130 V CA 2.003 64.230 62.300 -0.121 0.000 1.038 130 V CB -0.768 30.797 31.823 -0.430 0.000 0.646 130 V HN 0.505 nan 8.190 nan 0.000 0.447 131 L N -0.669 120.484 121.223 -0.117 0.000 2.179 131 L HA -0.091 4.249 4.340 0.001 0.000 0.208 131 L C 2.512 179.380 176.870 -0.004 0.000 1.096 131 L CA 1.483 56.300 54.840 -0.038 0.000 0.779 131 L CB -0.571 41.419 42.059 -0.115 0.000 0.922 131 L HN 0.389 nan 8.230 nan 0.000 0.443 132 E N 0.666 120.821 120.200 -0.075 0.000 2.106 132 E HA -0.233 4.118 4.350 0.001 0.000 0.192 132 E C 1.790 178.330 176.600 -0.101 0.000 0.984 132 E CA 1.200 57.552 56.400 -0.080 0.000 0.806 132 E CB 0.264 29.898 29.700 -0.111 0.000 0.750 132 E HN 0.454 nan 8.360 nan 0.000 0.458 133 E N -1.692 118.408 120.200 -0.167 0.000 2.431 133 E HA 0.014 4.364 4.350 0.001 0.000 0.200 133 E C 1.360 177.745 176.600 -0.359 0.000 0.995 133 E CA 0.094 56.321 56.400 -0.288 0.000 0.915 133 E CB 0.449 29.907 29.700 -0.404 0.000 0.930 133 E HN 0.288 nan 8.360 nan 0.000 0.496 134 H N -1.357 117.707 119.070 -0.010 0.000 2.800 134 H HA 0.281 4.838 4.556 0.001 0.000 0.257 134 H C 1.071 176.438 175.328 0.065 0.000 0.967 134 H CA 0.925 56.994 56.048 0.036 0.000 1.192 134 H CB 1.083 30.872 29.762 0.044 0.000 1.441 134 H HN 0.194 nan 8.280 nan 0.000 0.461 135 G N 1.001 109.908 108.800 0.177 0.000 2.725 135 G HA2 -0.185 3.776 3.960 0.001 0.000 0.220 135 G HA3 -0.185 3.776 3.960 0.001 0.000 0.220 135 G C -0.928 174.151 174.900 0.298 0.000 1.357 135 G CA -0.182 45.028 45.100 0.182 0.000 0.866 135 G HN 0.558 nan 8.290 nan 0.000 0.548 136 Y N -2.967 117.359 120.300 0.044 0.000 2.581 136 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 136 Y C 0.522 176.446 175.900 0.040 0.000 1.108 136 Y CA -1.228 56.902 58.100 0.049 0.000 1.033 136 Y CB 0.842 39.317 38.460 0.025 0.000 1.318 136 Y HN 0.484 nan 8.280 nan 0.000 0.459 137 L N 1.269 122.543 121.223 0.085 0.000 2.408 137 L HA 0.290 4.630 4.340 0.001 0.000 0.215 137 L C -0.102 176.776 176.870 0.014 0.000 1.081 137 L CA 0.584 55.422 54.840 -0.002 0.000 0.840 137 L CB 0.231 42.328 42.059 0.063 0.000 1.002 137 L HN 0.837 nan 8.230 nan 0.000 0.468 138 E N -0.483 119.812 120.200 0.158 0.000 2.380 138 E HA 0.675 5.025 4.350 0.001 0.000 0.281 138 E C -1.548 175.110 176.600 0.097 0.000 0.999 138 E CA -0.907 55.539 56.400 0.076 0.000 0.800 138 E CB 1.998 31.749 29.700 0.085 0.000 1.228 138 E HN -0.094 nan 8.360 nan 0.000 0.436 139 A N 1.881 124.581 122.820 -0.199 0.000 2.435 139 A HA 0.774 5.095 4.320 0.001 0.000 0.304 139 A C -1.930 175.304 177.584 -0.583 0.000 1.064 139 A CA -0.666 51.239 52.037 -0.219 0.000 0.727 139 A CB 1.061 19.976 19.000 -0.142 0.000 1.284 139 A HN 0.536 nan 8.150 nan 0.000 0.415 140 Y N -0.071 120.264 120.300 0.057 0.000 2.504 140 Y HA 0.444 4.994 4.550 0.001 0.000 0.344 140 Y C 0.166 176.086 175.900 0.034 0.000 1.023 140 Y CA -0.626 57.503 58.100 0.049 0.000 1.020 140 Y CB 1.821 40.319 38.460 0.063 0.000 1.282 140 Y HN 0.805 nan 8.280 nan 0.000 0.454 141 E N 1.534 121.835 120.200 0.168 0.000 2.373 141 E HA 0.320 4.670 4.350 0.001 0.000 0.267 141 E C -1.118 175.548 176.600 0.109 0.000 1.032 141 E CA -0.259 56.206 56.400 0.108 0.000 0.889 141 E CB 0.875 30.620 29.700 0.076 0.000 0.984 141 E HN 0.472 nan 8.360 nan 0.000 0.425 142 V N 5.158 125.117 119.914 0.074 0.000 2.270 142 V HA 0.096 4.216 4.120 0.001 0.000 0.263 142 V C 0.937 177.027 176.094 -0.006 0.000 1.066 142 V CA 0.199 62.519 62.300 0.033 0.000 0.857 142 V CB 0.408 32.247 31.823 0.027 0.000 1.099 142 V HN 0.894 nan 8.190 nan 0.000 0.476 143 T N -1.007 113.541 114.554 -0.011 0.000 2.986 143 T HA 0.129 4.479 4.350 0.001 0.000 0.264 143 T C 0.894 175.563 174.700 -0.050 0.000 0.964 143 T CA 0.220 62.304 62.100 -0.026 0.000 0.895 143 T CB 0.464 69.336 68.868 0.006 0.000 1.163 143 T HN 0.428 nan 8.240 nan 0.000 0.517 144 S N 3.749 119.411 115.700 -0.063 0.000 2.533 144 S HA 0.263 4.733 4.470 0.001 0.000 0.282 144 S C -1.384 173.132 174.600 -0.140 0.000 1.304 144 S CA -1.298 56.856 58.200 -0.077 0.000 1.063 144 S CB 0.946 64.115 63.200 -0.052 0.000 0.881 144 S HN 0.175 nan 8.310 nan 0.000 0.493 145 P HA -0.001 nan 4.420 nan 0.000 0.239 145 P C 0.280 177.475 177.300 -0.174 0.000 1.184 145 P CA 0.666 63.690 63.100 -0.127 0.000 0.760 145 P CB 0.046 31.701 31.700 -0.075 0.000 0.884 146 K N -0.103 120.164 120.400 -0.222 0.000 2.296 146 K HA 0.013 4.333 4.320 0.001 0.000 0.200 146 K C 1.717 177.868 176.600 -0.748 0.000 1.048 146 K CA 1.133 57.227 56.287 -0.321 0.000 0.966 146 K CB 0.010 32.407 32.500 -0.173 0.000 0.754 146 K HN 0.158 nan 8.250 nan 0.000 0.466 147 V N -1.822 117.634 119.914 -0.763 0.000 3.562 147 V HA 0.297 4.418 4.120 0.001 0.000 0.270 147 V C 0.455 176.285 176.094 -0.439 0.000 1.418 147 V CA -0.560 61.180 62.300 -0.932 0.000 1.033 147 V CB -0.362 30.918 31.823 -0.905 0.000 0.820 147 V HN 0.149 nan 8.190 nan 0.000 0.441 148 I N -2.459 117.926 120.570 -0.307 0.000 2.957 148 I HA 0.817 4.987 4.170 0.001 0.000 0.310 148 I C -2.917 173.096 176.117 -0.174 0.000 1.063 148 I CA -2.830 58.342 61.300 -0.214 0.000 1.033 148 I CB 1.621 39.501 38.000 -0.201 0.000 1.230 148 I HN -0.188 nan 8.210 nan 0.000 0.447 149 P HA 0.164 nan 4.420 nan 0.000 0.269 149 P C -0.150 177.093 177.300 -0.095 0.000 1.209 149 P CA -0.013 63.020 63.100 -0.111 0.000 0.776 149 P CB 0.703 32.341 31.700 -0.103 0.000 0.876 150 E N 0.821 120.981 120.200 -0.067 0.000 2.110 150 E HA -0.161 4.190 4.350 0.001 0.000 0.193 150 E C 0.305 176.884 176.600 -0.034 0.000 0.988 150 E CA 1.081 57.453 56.400 -0.048 0.000 0.804 150 E CB 0.084 29.764 29.700 -0.033 0.000 0.745 150 E HN 0.529 nan 8.360 nan 0.000 0.458 151 Q N 1.102 120.885 119.800 -0.029 0.000 2.644 151 Q HA 0.290 4.631 4.340 0.001 0.000 0.245 151 Q C -2.498 173.498 176.000 -0.007 0.000 1.064 151 Q CA -1.755 54.043 55.803 -0.008 0.000 0.860 151 Q CB 1.093 29.831 28.738 0.001 0.000 1.145 151 Q HN 0.032 nan 8.270 nan 0.000 0.515 152 P HA -0.036 nan 4.420 nan 0.000 0.268 152 P C -0.135 177.225 177.300 0.099 0.000 1.204 152 P CA -0.089 63.005 63.100 -0.010 0.000 0.768 152 P CB 0.576 32.218 31.700 -0.096 0.000 0.842 153 E N 5.609 125.869 120.200 0.101 0.000 2.383 153 E HA 0.004 4.354 4.350 0.001 0.000 0.257 153 E C -1.585 175.147 176.600 0.220 0.000 1.079 153 E CA -1.307 55.179 56.400 0.144 0.000 0.934 153 E CB -0.081 29.710 29.700 0.152 0.000 0.978 153 E HN 0.293 nan 8.360 nan 0.000 0.462 154 P HA -0.213 nan 4.420 nan 0.000 0.216 154 P C 0.697 177.979 177.300 -0.031 0.000 1.157 154 P CA 1.969 65.105 63.100 0.061 0.000 0.880 154 P CB 0.070 31.781 31.700 0.018 0.000 0.791 155 T N -5.949 108.635 114.554 0.050 0.000 3.206 155 T HA 0.158 4.508 4.350 0.001 0.000 0.253 155 T C 0.253 175.038 174.700 0.141 0.000 1.042 155 T CA -0.155 61.962 62.100 0.029 0.000 0.931 155 T CB -0.775 68.098 68.868 0.009 0.000 1.029 155 T HN -0.122 nan 8.240 nan 0.000 0.564 156 F N 1.039 121.029 119.950 0.066 0.000 2.605 156 F HA 0.423 4.951 4.527 0.001 0.000 0.391 156 F C -0.159 175.720 175.800 0.132 0.000 1.429 156 F CA -2.606 55.451 58.000 0.095 0.000 1.138 156 F CB -0.104 38.942 39.000 0.076 0.000 1.198 156 F HN 0.027 nan 8.300 nan 0.000 0.516 157 Y N -0.197 120.122 120.300 0.030 0.000 2.483 157 Y HA -0.129 4.421 4.550 0.001 0.000 0.291 157 Y C 2.478 178.239 175.900 -0.233 0.000 1.143 157 Y CA 1.201 59.115 58.100 -0.309 0.000 1.289 157 Y CB -0.758 37.191 38.460 -0.853 0.000 0.983 157 Y HN 0.104 nan 8.280 nan 0.000 0.556 158 S N -0.767 115.100 115.700 0.278 0.000 2.402 158 S HA -0.146 4.324 4.470 0.001 0.000 0.229 158 S C 2.204 176.930 174.600 0.209 0.000 1.021 158 S CA 1.017 59.454 58.200 0.396 0.000 0.974 158 S CB -0.001 63.530 63.200 0.552 0.000 0.800 158 S HN 0.476 nan 8.310 nan 0.000 0.484 159 R N 0.997 121.451 120.500 -0.076 0.000 2.066 159 R HA 0.035 4.375 4.340 0.001 0.000 0.224 159 R C 0.436 176.572 176.300 -0.273 0.000 1.122 159 R CA 0.716 56.585 56.100 -0.384 0.000 0.974 159 R CB 0.043 29.671 30.300 -1.120 0.000 0.871 159 R HN 0.262 nan 8.270 nan 0.000 0.435 163 A N 0.506 123.267 122.820 -0.099 0.000 1.858 163 A HA -0.117 4.204 4.320 0.001 0.000 0.216 163 A C 1.971 179.420 177.584 -0.224 0.000 1.190 163 A CA 2.433 54.300 52.037 -0.284 0.000 0.617 163 A CB -0.542 18.231 19.000 -0.379 0.000 0.827 163 A HN 0.536 nan 8.150 nan 0.000 0.443 164 I N 0.168 120.636 120.570 -0.171 0.000 2.076 164 I HA -0.192 3.979 4.170 0.001 0.000 0.237 164 I C -0.571 175.530 176.117 -0.026 0.000 1.059 164 I CA 1.817 63.049 61.300 -0.113 0.000 1.317 164 I CB -1.085 36.853 38.000 -0.104 0.000 1.037 164 I HN 0.236 nan 8.210 nan 0.000 0.398 165 P HA -0.134 nan 4.420 nan 0.000 0.220 165 P C 1.690 178.972 177.300 -0.029 0.000 1.148 165 P CA 1.649 64.719 63.100 -0.051 0.000 0.803 165 P CB -0.213 31.431 31.700 -0.093 0.000 0.782 166 S N -0.296 115.367 115.700 -0.061 0.000 2.383 166 S HA -0.086 4.385 4.470 0.001 0.000 0.227 166 S C 2.093 176.628 174.600 -0.107 0.000 1.026 166 S CA 1.104 59.257 58.200 -0.078 0.000 0.981 166 S CB -1.354 61.780 63.200 -0.110 0.000 0.818 166 S HN 0.122 nan 8.310 nan 0.000 0.472 167 A N 1.655 124.385 122.820 -0.148 0.000 1.968 167 A HA -0.039 4.282 4.320 0.001 0.000 0.217 167 A C 2.156 179.634 177.584 -0.176 0.000 1.169 167 A CA 1.173 53.092 52.037 -0.198 0.000 0.638 167 A CB -0.995 17.844 19.000 -0.268 0.000 0.812 167 A HN 0.691 nan 8.150 nan 0.000 0.446 168 H N -0.126 118.864 119.070 -0.133 0.000 2.321 168 H HA -0.052 4.504 4.556 0.001 0.000 0.300 168 H C 2.073 177.403 175.328 0.004 0.000 1.087 168 H CA 1.843 57.828 56.048 -0.105 0.000 1.319 168 H CB -0.226 29.365 29.762 -0.285 0.000 1.379 168 H HN 0.416 nan 8.280 nan 0.000 0.501 169 L N 0.262 121.553 121.223 0.113 0.000 2.083 169 L HA -0.156 4.185 4.340 0.001 0.000 0.209 169 L C 2.906 179.797 176.870 0.035 0.000 1.083 169 L CA 1.023 55.927 54.840 0.106 0.000 0.752 169 L CB -0.449 41.650 42.059 0.066 0.000 0.899 169 L HN 0.201 nan 8.230 nan 0.000 0.433 170 A N -0.152 122.651 122.820 -0.028 0.000 2.015 170 A HA -0.045 4.275 4.320 0.001 0.000 0.219 170 A C 2.322 179.878 177.584 -0.047 0.000 1.163 170 A CA 1.461 53.459 52.037 -0.065 0.000 0.646 170 A CB -0.548 18.382 19.000 -0.116 0.000 0.806 170 A HN 0.382 nan 8.150 nan 0.000 0.448 171 A N -1.996 120.805 122.820 -0.033 0.000 2.238 171 A HA 0.428 4.748 4.320 0.001 0.000 0.208 171 A C 1.669 179.268 177.584 0.024 0.000 1.177 171 A CA 1.178 53.203 52.037 -0.020 0.000 0.804 171 A CB -0.748 18.222 19.000 -0.051 0.000 0.823 171 A HN 1.771 nan 8.150 nan 0.000 0.482 172 G N -1.747 107.079 108.800 0.044 0.000 2.184 172 G HA2 -0.240 3.721 3.960 0.001 0.000 0.206 172 G HA3 -0.240 3.721 3.960 0.001 0.000 0.206 172 G C 0.109 175.048 174.900 0.066 0.000 0.995 172 G CA -0.088 45.034 45.100 0.036 0.000 0.651 172 G HN 0.645 nan 8.290 nan 0.000 0.511 173 F N 3.590 123.540 119.950 -0.000 0.000 2.612 173 F HA 0.457 4.984 4.527 0.001 0.000 0.389 173 F C -1.428 174.354 175.800 -0.030 0.000 1.055 173 F CA -1.082 56.920 58.000 0.002 0.000 1.232 173 F CB 0.613 39.640 39.000 0.045 0.000 1.044 173 F HN -0.004 nan 8.300 nan 0.000 0.560 174 P HA -0.041 nan 4.420 nan 0.000 0.267 174 P C 0.543 177.760 177.300 -0.139 0.000 1.209 174 P CA -0.118 62.809 63.100 -0.289 0.000 0.763 174 P CB 0.834 32.296 31.700 -0.396 0.000 0.816 175 L N 4.384 125.573 121.223 -0.057 0.000 2.013 175 L HA -0.258 4.082 4.340 0.001 0.000 0.212 175 L C 1.919 178.555 176.870 -0.391 0.000 1.073 175 L CA 2.463 57.262 54.840 -0.068 0.000 0.753 175 L CB -1.507 40.559 42.059 0.013 0.000 0.890 175 L HN 0.361 nan 8.230 nan 0.000 0.432 176 S N -1.521 113.862 115.700 -0.529 0.000 2.493 176 S HA -0.156 4.314 4.470 0.001 0.000 0.243 176 S C 1.499 175.801 174.600 -0.497 0.000 0.991 176 S CA 1.244 58.930 58.200 -0.857 0.000 0.957 176 S CB -0.574 62.409 63.200 -0.362 0.000 0.756 176 S HN 0.673 nan 8.310 nan 0.000 0.521 177 E N 0.712 120.759 120.200 -0.256 0.000 2.476 177 E HA 0.109 4.460 4.350 0.001 0.000 0.196 177 E C 1.502 178.199 176.600 0.162 0.000 1.029 177 E CA 0.200 56.559 56.400 -0.069 0.000 0.896 177 E CB 0.563 30.136 29.700 -0.212 0.000 1.012 177 E HN 0.588 nan 8.360 nan 0.000 0.475 178 V N -2.736 117.235 119.914 0.094 0.000 3.129 178 V HA 0.335 4.456 4.120 0.001 0.000 0.259 178 V C 0.812 176.931 176.094 0.041 0.000 1.116 178 V CA 0.851 63.197 62.300 0.076 0.000 1.127 178 V CB 0.184 32.033 31.823 0.044 0.000 0.742 178 V HN 0.147 nan 8.190 nan 0.000 0.474 179 G N 0.727 109.558 108.800 0.052 0.000 2.324 179 G HA2 0.324 4.285 3.960 0.001 0.000 0.293 179 G HA3 0.324 4.285 3.960 0.001 0.000 0.293 179 G C -0.640 174.360 174.900 0.167 0.000 1.297 179 G CA -0.711 44.443 45.100 0.089 0.000 0.853 179 G HN 0.755 nan 8.290 nan 0.000 0.535 180 R N -0.129 120.462 120.500 0.152 0.000 2.734 180 R HA 0.441 4.782 4.340 0.001 0.000 0.266 180 R C -2.452 173.996 176.300 0.246 0.000 1.044 180 R CA -0.711 55.494 56.100 0.176 0.000 1.128 180 R CB -0.098 30.262 30.300 0.100 0.000 1.010 180 R HN 0.234 nan 8.270 nan 0.000 0.461 181 P HA 0.002 nan 4.420 nan 0.000 0.268 181 P C -0.780 176.496 177.300 -0.040 0.000 1.208 181 P CA 0.070 63.161 63.100 -0.015 0.000 0.777 181 P CB 0.488 32.172 31.700 -0.027 0.000 0.875 182 L N 1.993 123.147 121.223 -0.114 0.000 2.329 182 L HA 0.355 4.695 4.340 0.001 0.000 0.279 182 L C 0.803 177.630 176.870 -0.071 0.000 1.014 182 L CA -0.731 54.059 54.840 -0.083 0.000 0.814 182 L CB 1.419 43.424 42.059 -0.091 0.000 1.257 182 L HN 0.339 nan 8.230 nan 0.000 0.424 183 E N 0.734 120.884 120.200 -0.084 0.000 2.374 183 E HA -0.055 4.295 4.350 0.001 0.000 0.260 183 E C 0.095 176.666 176.600 -0.048 0.000 1.101 183 E CA -0.196 56.182 56.400 -0.036 0.000 0.907 183 E CB 1.064 30.773 29.700 0.015 0.000 1.014 183 E HN 0.528 nan 8.360 nan 0.000 0.427 184 D N 0.731 121.180 120.400 0.083 0.000 2.133 184 D HA -0.239 4.401 4.640 0.001 0.000 0.195 184 D C 1.726 178.051 176.300 0.043 0.000 0.997 184 D CA 1.560 55.634 54.000 0.123 0.000 0.840 184 D CB 0.082 40.986 40.800 0.173 0.000 0.947 184 D HN 0.633 nan 8.370 nan 0.000 0.452 185 H N -0.196 118.886 119.070 0.021 0.000 2.495 185 H HA 0.070 4.626 4.556 0.001 0.000 0.287 185 H C 1.273 176.599 175.328 -0.003 0.000 1.033 185 H CA 1.013 57.064 56.048 0.005 0.000 1.307 185 H CB -0.277 29.489 29.762 0.006 0.000 1.401 185 H HN 0.329 nan 8.280 nan 0.000 0.555 186 E N 0.843 120.724 120.200 -0.531 0.000 2.427 186 E HA 0.123 4.474 4.350 0.001 0.000 0.196 186 E C 0.249 176.748 176.600 -0.168 0.000 1.028 186 E CA -0.056 56.132 56.400 -0.354 0.000 0.864 186 E CB 0.351 29.836 29.700 -0.358 0.000 0.813 186 E HN 0.469 nan 8.360 nan 0.000 0.514 187 I N 2.025 122.507 120.570 -0.147 0.000 2.352 187 I HA 0.026 4.196 4.170 0.001 0.000 0.290 187 I C 0.024 176.079 176.117 -0.103 0.000 1.036 187 I CA -0.477 60.742 61.300 -0.134 0.000 1.336 187 I CB 1.209 39.090 38.000 -0.199 0.000 1.407 187 I HN -0.236 nan 8.210 nan 0.000 0.497 188 V N 7.768 127.632 119.914 -0.084 0.000 2.715 188 V HA 0.278 4.398 4.120 0.001 0.000 0.299 188 V C 0.445 176.479 176.094 -0.100 0.000 1.054 188 V CA -0.304 61.960 62.300 -0.059 0.000 1.077 188 V CB 0.649 32.457 31.823 -0.025 0.000 0.972 188 V HN 0.631 nan 8.190 nan 0.000 0.484 189 R N 3.370 123.811 120.500 -0.098 0.000 2.807 189 R HA 0.573 4.913 4.340 0.001 0.000 0.276 189 R C -0.800 175.446 176.300 -0.091 0.000 0.979 189 R CA -0.554 55.425 56.100 -0.202 0.000 0.928 189 R CB 1.922 32.100 30.300 -0.203 0.000 1.191 189 R HN 0.610 nan 8.270 nan 0.000 0.471 190 F N -0.509 119.428 119.950 -0.021 0.000 2.440 190 F HA 0.517 5.044 4.527 0.001 0.000 0.328 190 F C 0.228 176.019 175.800 -0.015 0.000 1.070 190 F CA -1.534 56.457 58.000 -0.015 0.000 1.011 190 F CB 0.471 39.462 39.000 -0.016 0.000 1.226 190 F HN 0.521 nan 8.300 nan 0.000 0.491 191 N N 0.568 119.423 118.700 0.258 0.000 2.438 191 N HA 0.446 5.186 4.740 0.001 0.000 0.282 191 N C -1.335 174.324 175.510 0.248 0.000 1.037 191 N CA -1.007 52.135 53.050 0.153 0.000 0.942 191 N CB 1.165 39.701 38.487 0.082 0.000 1.136 191 N HN 0.789 nan 8.380 nan 0.000 0.481 192 R N 1.373 121.989 120.500 0.193 0.000 2.254 192 R HA 0.480 4.821 4.340 0.001 0.000 0.318 192 R C -2.434 173.918 176.300 0.086 0.000 1.031 192 R CA -1.746 54.460 56.100 0.176 0.000 0.905 192 R CB -0.066 30.342 30.300 0.180 0.000 1.050 192 R HN 0.414 nan 8.270 nan 0.000 0.456 193 P HA 0.028 nan 4.420 nan 0.000 0.265 193 P C -0.525 176.796 177.300 0.036 0.000 1.193 193 P CA -0.080 63.044 63.100 0.040 0.000 0.765 193 P CB 0.786 32.503 31.700 0.028 0.000 0.823 194 A N 2.902 125.739 122.820 0.028 0.000 2.346 194 A HA 0.264 4.584 4.320 0.001 0.000 0.252 194 A C -0.045 177.555 177.584 0.027 0.000 1.089 194 A CA -0.479 51.573 52.037 0.025 0.000 0.797 194 A CB 0.187 19.197 19.000 0.015 0.000 1.047 194 A HN 0.403 nan 8.150 nan 0.000 0.494 195 V N 2.402 122.334 119.914 0.030 0.000 2.427 195 V HA 0.111 4.231 4.120 0.001 0.000 0.268 195 V C 0.625 176.729 176.094 0.017 0.000 1.046 195 V CA -0.112 62.205 62.300 0.029 0.000 0.970 195 V CB 0.273 32.118 31.823 0.038 0.000 1.001 195 V HN 0.966 nan 8.190 nan 0.000 0.476 196 E N 3.687 123.896 120.200 0.015 0.000 2.428 196 E HA 0.223 4.574 4.350 0.001 0.000 0.257 196 E C -0.000 176.604 176.600 0.006 0.000 1.197 196 E CA 0.357 56.763 56.400 0.010 0.000 0.974 196 E CB 0.447 30.153 29.700 0.010 0.000 0.976 196 E HN 0.729 nan 8.360 nan 0.000 0.463 197 Q N 0.185 119.987 119.800 0.003 0.000 3.022 197 Q HA 0.361 4.701 4.340 0.001 0.000 0.313 197 Q C -1.207 174.793 176.000 -0.001 0.000 1.018 197 Q CA -0.798 55.004 55.803 -0.000 0.000 0.799 197 Q CB 1.474 30.210 28.738 -0.003 0.000 1.498 197 Q HN 0.562 nan 8.270 nan 0.000 0.494 198 D N -1.865 118.533 120.400 -0.003 0.000 10.737 198 D HA -0.060 4.580 4.640 0.001 0.000 0.342 198 D C 0.163 176.462 176.300 -0.003 0.000 3.138 198 D CA 1.826 55.824 54.000 -0.003 0.000 2.684 198 D CB -0.394 40.405 40.800 -0.002 0.000 1.221 198 D HN 0.877 nan 8.370 nan 0.000 0.944 199 G N 0.690 109.488 108.800 -0.003 0.000 2.179 199 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 199 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 199 G C 0.773 175.670 174.900 -0.005 0.000 0.977 199 G CA 1.045 46.143 45.100 -0.003 0.000 0.641 199 G HN 0.816 nan 8.290 nan 0.000 0.533 200 E N -2.540 117.656 120.200 -0.007 0.000 3.991 200 E HA -0.294 4.057 4.350 0.001 0.000 0.331 200 E C 1.268 177.863 176.600 -0.009 0.000 0.628 200 E CA 2.069 58.463 56.400 -0.009 0.000 1.192 200 E CB -1.888 27.805 29.700 -0.011 0.000 1.683 200 E HN 2.032 nan 8.360 nan 0.000 0.416 201 A N 0.753 123.570 122.820 -0.005 0.000 2.386 201 A HA 0.517 4.837 4.320 0.001 0.000 0.248 201 A C 0.355 177.937 177.584 -0.003 0.000 1.082 201 A CA 0.129 52.164 52.037 -0.003 0.000 0.789 201 A CB 0.371 19.372 19.000 0.001 0.000 1.025 201 A HN 0.132 nan 8.150 nan 0.000 0.490 202 L N 1.717 122.939 121.223 -0.001 0.000 2.356 202 L HA 0.492 4.833 4.340 0.001 0.000 0.277 202 L C -0.992 175.883 176.870 0.008 0.000 0.996 202 L CA -0.767 54.074 54.840 0.001 0.000 0.822 202 L CB 1.997 44.054 42.059 -0.003 0.000 1.256 202 L HN 0.395 nan 8.230 nan 0.000 0.413 203 V N 2.454 122.375 119.914 0.011 0.000 2.357 203 V HA 0.792 4.913 4.120 0.001 0.000 0.284 203 V C 0.429 176.534 176.094 0.019 0.000 1.018 203 V CA -0.170 62.140 62.300 0.015 0.000 0.841 203 V CB 0.997 32.828 31.823 0.013 0.000 0.991 203 V HN 0.961 nan 8.190 nan 0.000 0.437 204 G N 3.437 112.250 108.800 0.022 0.000 3.214 204 G HA2 0.862 4.822 3.960 0.001 0.000 0.188 204 G HA3 0.862 4.822 3.960 0.001 0.000 0.188 204 G C -0.681 174.232 174.900 0.021 0.000 1.126 204 G CA 0.085 45.199 45.100 0.024 0.000 0.796 204 G HN 1.110 nan 8.290 nan 0.000 0.631 205 V N -3.066 116.859 119.914 0.018 0.000 3.182 205 V HA 0.764 4.884 4.120 0.001 0.000 0.308 205 V C -0.638 175.464 176.094 0.015 0.000 1.240 205 V CA -1.044 61.266 62.300 0.016 0.000 1.063 205 V CB 1.425 33.253 31.823 0.008 0.000 1.076 205 V HN 0.631 nan 8.190 nan 0.000 0.446 206 V N 2.672 122.597 119.914 0.018 0.000 2.370 206 V HA 0.202 4.322 4.120 0.001 0.000 0.257 206 V C 1.737 177.837 176.094 0.011 0.000 1.064 206 V CA 0.830 63.144 62.300 0.023 0.000 0.975 206 V CB 0.033 31.871 31.823 0.025 0.000 1.067 206 V HN 1.177 nan 8.190 nan 0.000 0.485 207 S N 3.803 119.508 115.700 0.009 0.000 2.382 207 S HA 0.147 4.617 4.470 0.001 0.000 0.228 207 S C 0.786 175.392 174.600 0.009 0.000 1.027 207 S CA 0.676 58.867 58.200 -0.014 0.000 0.991 207 S CB 0.040 63.196 63.200 -0.072 0.000 0.823 207 S HN 1.317 nan 8.310 nan 0.000 0.469 208 A N -0.054 122.790 122.820 0.041 0.000 2.567 208 A HA 0.597 4.917 4.320 0.001 0.000 0.291 208 A C -1.558 175.918 177.584 -0.180 0.000 1.048 208 A CA -0.890 51.117 52.037 -0.049 0.000 0.661 208 A CB 0.484 19.463 19.000 -0.035 0.000 1.288 208 A HN 0.153 nan 8.150 nan 0.000 0.424 209 I N 1.906 122.277 120.570 -0.331 0.000 2.321 209 I HA 0.249 4.419 4.170 0.001 0.000 0.291 209 I C -0.308 175.271 176.117 -0.898 0.000 0.998 209 I CA -0.156 60.827 61.300 -0.528 0.000 1.227 209 I CB 1.058 38.807 38.000 -0.418 0.000 1.368 209 I HN 0.726 nan 8.210 nan 0.000 0.466 210 D N 6.752 126.624 120.400 -0.881 0.000 2.455 210 D HA 0.042 4.683 4.640 0.001 0.000 0.234 210 D C 0.198 176.202 176.300 -0.493 0.000 1.224 210 D CA 0.066 53.537 54.000 -0.881 0.000 0.999 210 D CB 0.090 40.341 40.800 -0.915 0.000 1.072 210 D HN 0.243 nan 8.370 nan 0.000 0.514 211 H N 3.543 122.450 119.070 -0.272 0.000 2.629 211 H HA 0.180 4.736 4.556 0.000 0.000 0.357 211 H C -1.372 173.668 175.328 -0.479 0.000 1.121 211 H CA -1.582 54.330 56.048 -0.227 0.000 1.406 211 H CB 0.801 30.476 29.762 -0.144 0.000 1.456 211 H HN 0.416 nan 8.280 nan 0.000 0.579 212 P HA 0.070 nan 4.420 nan 0.000 0.258 212 P C 0.394 177.532 177.300 -0.270 0.000 1.416 212 P CA 0.187 63.090 63.100 -0.327 0.000 0.927 212 P CB -0.034 31.445 31.700 -0.370 0.000 1.444 213 F N 0.296 120.269 119.950 0.038 0.000 2.473 213 F HA 0.319 4.847 4.527 0.000 0.000 0.294 213 F C 1.957 177.586 175.800 -0.285 0.000 1.103 213 F CA 0.724 58.672 58.000 -0.087 0.000 1.442 213 F CB -1.171 37.730 39.000 -0.165 0.000 1.097 213 F HN 0.115 nan 8.300 nan 0.000 0.547 214 G N 0.747 109.296 108.800 -0.418 0.000 2.149 214 G HA2 -0.269 3.691 3.960 0.001 0.000 0.235 214 G HA3 -0.269 3.691 3.960 0.001 0.000 0.235 214 G C -0.023 174.638 174.900 -0.397 0.000 1.018 214 G CA -0.224 44.324 45.100 -0.921 0.000 0.728 214 G HN 0.283 nan 8.290 nan 0.000 0.508 215 N N -0.658 117.933 118.700 -0.181 0.000 2.444 215 N HA 0.443 5.183 4.740 0.001 0.000 0.255 215 N C 0.197 175.641 175.510 -0.110 0.000 1.255 215 N CA 0.045 53.090 53.050 -0.007 0.000 0.933 215 N CB 1.508 40.152 38.487 0.263 0.000 1.143 215 N HN 0.142 nan 8.380 nan 0.000 0.453 216 V N 1.509 121.444 119.914 0.035 0.000 2.409 216 V HA 0.290 4.410 4.120 0.001 0.000 0.291 216 V C -0.767 175.450 176.094 0.205 0.000 1.020 216 V CA -0.771 61.537 62.300 0.014 0.000 0.848 216 V CB 0.858 32.666 31.823 -0.026 0.000 0.990 216 V HN 0.517 nan 8.190 nan 0.000 0.430 217 W N 3.111 124.368 121.300 -0.072 0.000 2.520 217 W HA 0.683 5.343 4.660 0.001 0.000 0.323 217 W C 0.609 177.067 176.519 -0.102 0.000 1.062 217 W CA -0.891 56.401 57.345 -0.088 0.000 1.215 217 W CB 1.833 31.247 29.460 -0.076 0.000 1.340 217 W HN 0.672 nan 8.180 nan 0.000 0.516 218 T N -0.480 114.120 114.554 0.076 0.000 2.948 218 T HA 0.284 4.634 4.350 0.001 0.000 0.285 218 T C 0.565 175.234 174.700 -0.051 0.000 1.019 218 T CA -0.750 61.360 62.100 0.017 0.000 1.013 218 T CB 1.396 70.275 68.868 0.017 0.000 1.117 218 T HN 0.386 nan 8.240 nan 0.000 0.533 219 N N 0.396 119.079 118.700 -0.028 0.000 2.295 219 N HA 0.116 4.856 4.740 0.001 0.000 0.221 219 N C -0.343 175.301 175.510 0.224 0.000 1.129 219 N CA -0.378 52.655 53.050 -0.029 0.000 0.836 219 N CB -0.423 38.042 38.487 -0.037 0.000 1.040 219 N HN 0.689 nan 8.380 nan 0.000 0.494 220 I N 1.726 122.431 120.570 0.225 0.000 2.287 220 I HA 0.109 4.279 4.170 0.001 0.000 0.290 220 I C 0.415 176.640 176.117 0.181 0.000 1.069 220 I CA -0.704 60.693 61.300 0.161 0.000 1.237 220 I CB -0.002 38.029 38.000 0.053 0.000 1.418 220 I HN 0.102 nan 8.210 nan 0.000 0.481 221 H N 5.291 124.355 119.070 -0.010 0.000 2.660 221 H HA 0.167 4.723 4.556 0.001 0.000 0.374 221 H C 1.393 176.553 175.328 -0.281 0.000 1.291 221 H CA 0.209 56.020 56.048 -0.395 0.000 1.437 221 H CB 0.973 30.428 29.762 -0.513 0.000 1.509 221 H HN 0.429 nan 8.280 nan 0.000 0.614 222 R N 0.140 120.077 120.500 -0.939 0.000 2.096 222 R HA -0.153 4.187 4.340 0.001 0.000 0.235 222 R C 1.705 177.842 176.300 -0.271 0.000 1.127 222 R CA 1.956 57.714 56.100 -0.570 0.000 0.968 222 R CB -0.615 29.288 30.300 -0.660 0.000 0.861 222 R HN 0.886 nan 8.270 nan 0.000 0.440 223 T N -1.154 113.351 114.554 -0.082 0.000 2.833 223 T HA -0.121 4.229 4.350 0.001 0.000 0.269 223 T C 1.382 176.062 174.700 -0.033 0.000 1.054 223 T CA 1.497 63.597 62.100 -0.001 0.000 1.135 223 T CB -0.276 68.637 68.868 0.075 0.000 0.869 223 T HN 0.244 nan 8.240 nan 0.000 0.466 224 D N 1.325 121.709 120.400 -0.027 0.000 2.117 224 D HA 0.038 4.679 4.640 0.001 0.000 0.198 224 D C 2.255 178.519 176.300 -0.060 0.000 0.982 224 D CA 0.774 54.756 54.000 -0.030 0.000 0.828 224 D CB -0.157 40.640 40.800 -0.005 0.000 0.967 224 D HN 0.368 nan 8.370 nan 0.000 0.464 225 L N 0.961 122.124 121.223 -0.100 0.000 1.976 225 L HA -0.104 4.236 4.340 0.001 0.000 0.209 225 L C 0.859 177.664 176.870 -0.108 0.000 1.071 225 L CA 0.965 55.734 54.840 -0.118 0.000 0.746 225 L CB -0.600 41.353 42.059 -0.177 0.000 0.890 225 L HN -0.039 nan 8.230 nan 0.000 0.432 226 E N 1.100 121.227 120.200 -0.121 0.000 2.568 226 E HA -0.133 4.217 4.350 0.001 0.000 0.262 226 E C 0.179 176.739 176.600 -0.066 0.000 0.961 226 E CA 0.143 56.487 56.400 -0.093 0.000 0.945 226 E CB 0.239 29.883 29.700 -0.093 0.000 0.924 226 E HN 0.109 nan 8.360 nan 0.000 0.467 227 K N 0.041 120.409 120.400 -0.053 0.000 3.467 227 K HA -0.234 4.087 4.320 0.001 0.000 0.309 227 K C 0.145 176.723 176.600 -0.037 0.000 1.350 227 K CA 1.235 57.498 56.287 -0.040 0.000 0.934 227 K CB -1.979 30.500 32.500 -0.035 0.000 1.312 227 K HN 0.597 nan 8.250 nan 0.000 0.461 228 A N -0.547 122.247 122.820 -0.044 0.000 2.508 228 A HA 0.573 4.893 4.320 0.001 0.000 0.250 228 A C 1.328 178.888 177.584 -0.041 0.000 1.208 228 A CA 1.266 53.281 52.037 -0.038 0.000 0.960 228 A CB 0.634 19.611 19.000 -0.038 0.000 1.099 228 A HN 0.942 nan 8.150 nan 0.000 0.542 229 G N -0.040 108.730 108.800 -0.049 0.000 2.143 229 G HA2 -0.185 3.775 3.960 0.001 0.000 0.249 229 G HA3 -0.185 3.775 3.960 0.001 0.000 0.249 229 G C 0.056 174.919 174.900 -0.061 0.000 0.981 229 G CA 0.184 45.255 45.100 -0.049 0.000 0.665 229 G HN 0.430 nan 8.290 nan 0.000 0.528 230 I N 1.495 122.018 120.570 -0.079 0.000 2.396 230 I HA 0.499 4.669 4.170 0.001 0.000 0.289 230 I C 1.143 177.173 176.117 -0.146 0.000 1.056 230 I CA 0.881 62.122 61.300 -0.098 0.000 1.365 230 I CB 0.673 38.611 38.000 -0.102 0.000 1.407 230 I HN 0.225 nan 8.210 nan 0.000 0.509 231 G N 4.536 113.253 108.800 -0.137 0.000 3.086 231 G HA2 0.330 4.291 3.960 0.001 0.000 0.282 231 G HA3 0.330 4.291 3.960 0.001 0.000 0.282 231 G C -0.397 174.413 174.900 -0.150 0.000 1.343 231 G CA -0.286 44.698 45.100 -0.194 0.000 0.895 231 G HN 0.414 nan 8.290 nan 0.000 0.557 232 Y N 0.506 120.785 120.300 -0.036 0.000 2.616 232 Y HA 0.111 4.662 4.550 0.000 0.000 0.296 232 Y C 2.462 178.349 175.900 -0.022 0.000 1.154 232 Y CA 1.214 59.295 58.100 -0.032 0.000 1.325 232 Y CB 0.299 38.739 38.460 -0.034 0.000 1.007 232 Y HN 0.476 nan 8.280 nan 0.000 0.542 233 G N -1.093 107.774 108.800 0.111 0.000 2.921 233 G HA2 0.254 4.215 3.960 0.001 0.000 0.213 233 G HA3 0.254 4.215 3.960 0.001 0.000 0.213 233 G C 0.541 175.466 174.900 0.041 0.000 1.143 233 G CA 0.249 45.391 45.100 0.069 0.000 0.764 233 G HN 0.318 nan 8.290 nan 0.000 0.542 234 A N 0.993 123.826 122.820 0.021 0.000 2.548 234 A HA 0.391 4.711 4.320 0.001 0.000 0.247 234 A C 0.516 178.108 177.584 0.013 0.000 1.067 234 A CA -0.213 51.827 52.037 0.004 0.000 0.757 234 A CB -0.028 18.959 19.000 -0.021 0.000 0.996 234 A HN 0.371 nan 8.150 nan 0.000 0.504 235 R N 2.400 122.908 120.500 0.014 0.000 2.357 235 R HA 0.254 4.594 4.340 0.001 0.000 0.330 235 R C -0.539 175.770 176.300 0.016 0.000 1.102 235 R CA 0.186 56.298 56.100 0.020 0.000 0.974 235 R CB -0.073 30.238 30.300 0.018 0.000 1.002 235 R HN 0.664 nan 8.270 nan 0.000 0.463 236 L N 2.724 123.960 121.223 0.022 0.000 2.375 236 L HA 0.512 4.852 4.340 0.001 0.000 0.268 236 L C 0.483 177.375 176.870 0.036 0.000 1.058 236 L CA -0.784 54.068 54.840 0.019 0.000 0.803 236 L CB 1.250 43.317 42.059 0.012 0.000 1.212 236 L HN 0.469 nan 8.230 nan 0.000 0.451 237 R N 2.519 123.039 120.500 0.033 0.000 2.435 237 R HA 0.484 4.824 4.340 0.001 0.000 0.308 237 R C -1.853 174.482 176.300 0.057 0.000 0.975 237 R CA -0.719 55.410 56.100 0.049 0.000 0.867 237 R CB 1.397 31.715 30.300 0.030 0.000 1.171 237 R HN 0.428 nan 8.270 nan 0.000 0.470 238 L N 3.979 125.261 121.223 0.098 0.000 2.294 238 L HA 0.472 4.812 4.340 0.001 0.000 0.283 238 L C -1.129 175.843 176.870 0.170 0.000 1.015 238 L CA 0.119 55.023 54.840 0.106 0.000 0.831 238 L CB 1.932 44.043 42.059 0.087 0.000 1.217 238 L HN 0.577 nan 8.230 nan 0.000 0.420 239 T N 6.642 121.266 114.554 0.116 0.000 2.767 239 T HA 0.582 4.932 4.350 0.001 0.000 0.288 239 T C -0.115 174.662 174.700 0.128 0.000 0.963 239 T CA -0.205 61.963 62.100 0.113 0.000 1.019 239 T CB 0.551 69.449 68.868 0.050 0.000 0.923 239 T HN 0.467 nan 8.240 nan 0.000 0.468 240 L N 2.893 124.225 121.223 0.182 0.000 2.334 240 L HA 0.443 4.783 4.340 0.001 0.000 0.276 240 L C 0.666 177.602 176.870 0.110 0.000 1.014 240 L CA -0.737 54.195 54.840 0.154 0.000 0.815 240 L CB 1.155 43.345 42.059 0.218 0.000 1.268 240 L HN 0.618 nan 8.230 nan 0.000 0.428 241 D N 2.121 122.568 120.400 0.079 0.000 2.945 241 D HA -0.194 4.447 4.640 0.001 0.000 0.225 241 D C 1.181 177.506 176.300 0.041 0.000 1.158 241 D CA 1.472 55.508 54.000 0.060 0.000 0.805 241 D CB -0.673 40.170 40.800 0.072 0.000 1.098 241 D HN 1.064 nan 8.370 nan 0.000 0.426 242 G N -1.772 107.049 108.800 0.036 0.000 2.257 242 G HA2 -0.369 3.591 3.960 0.001 0.000 0.267 242 G HA3 -0.369 3.591 3.960 0.001 0.000 0.267 242 G C 1.060 175.964 174.900 0.007 0.000 0.984 242 G CA 1.523 46.635 45.100 0.021 0.000 0.626 242 G HN 1.455 nan 8.290 nan 0.000 0.540 243 V N -2.912 117.004 119.914 0.002 0.000 3.451 243 V HA 0.614 4.734 4.120 0.001 0.000 0.288 243 V C 0.793 176.845 176.094 -0.069 0.000 1.502 243 V CA 0.499 62.783 62.300 -0.026 0.000 1.026 243 V CB 0.324 32.134 31.823 -0.022 0.000 0.840 243 V HN 0.292 nan 8.190 nan 0.000 0.437 244 L N 3.994 125.177 121.223 -0.068 0.000 2.504 244 L HA 0.486 4.827 4.340 0.001 0.000 0.249 244 L C -2.452 174.283 176.870 -0.224 0.000 1.120 244 L CA -1.378 53.333 54.840 -0.215 0.000 0.997 244 L CB 1.361 43.346 42.059 -0.123 0.000 1.349 244 L HN 0.063 nan 8.230 nan 0.000 0.439 245 P HA 0.057 nan 4.420 nan 0.000 0.252 245 P C -0.220 176.998 177.300 -0.137 0.000 1.727 245 P CA -0.152 62.891 63.100 -0.095 0.000 1.134 245 P CB -0.268 31.390 31.700 -0.070 0.000 1.876 246 F N 1.353 121.301 119.950 -0.004 0.000 2.553 246 F HA 0.106 4.634 4.527 0.001 0.000 0.356 246 F C 1.389 177.193 175.800 0.008 0.000 1.142 246 F CA 0.681 58.683 58.000 0.003 0.000 1.322 246 F CB 0.512 39.521 39.000 0.014 0.000 1.126 246 F HN 0.226 nan 8.300 nan 0.000 0.599 247 E N 1.525 121.833 120.200 0.180 0.000 2.265 247 E HA 0.720 5.070 4.350 0.001 0.000 0.262 247 E C -1.204 175.462 176.600 0.109 0.000 0.889 247 E CA -0.722 55.744 56.400 0.109 0.000 0.789 247 E CB 1.888 31.620 29.700 0.054 0.000 1.221 247 E HN 0.678 nan 8.360 nan 0.000 0.414 248 A N 3.660 126.537 122.820 0.094 0.000 2.608 248 A HA 0.676 4.997 4.320 0.001 0.000 0.292 248 A C -2.877 174.745 177.584 0.064 0.000 1.066 248 A CA -1.388 50.698 52.037 0.082 0.000 0.676 248 A CB 1.353 20.413 19.000 0.099 0.000 1.277 248 A HN 0.332 nan 8.150 nan 0.000 0.413 249 P HA 0.368 nan 4.420 nan 0.000 0.274 249 P C -0.504 176.836 177.300 0.067 0.000 1.231 249 P CA -0.268 62.864 63.100 0.053 0.000 0.790 249 P CB 0.552 32.283 31.700 0.051 0.000 0.951 250 L N 2.904 124.166 121.223 0.063 0.000 2.361 250 L HA 0.284 4.624 4.340 0.001 0.000 0.278 250 L C 0.244 177.235 176.870 0.202 0.000 1.113 250 L CA 0.833 55.725 54.840 0.087 0.000 0.849 250 L CB -0.344 41.712 42.059 -0.003 0.000 1.155 250 L HN 0.512 nan 8.230 nan 0.000 0.452 251 T N 2.028 116.706 114.554 0.207 0.000 2.924 251 T HA 0.546 4.896 4.350 0.001 0.000 0.291 251 T C -2.080 172.706 174.700 0.144 0.000 1.045 251 T CA -1.849 60.347 62.100 0.160 0.000 1.015 251 T CB 1.536 70.431 68.868 0.044 0.000 1.103 251 T HN 0.312 nan 8.240 nan 0.000 0.496 252 P HA 0.020 nan 4.420 nan 0.000 0.216 252 P C 0.628 177.820 177.300 -0.179 0.000 1.150 252 P CA 1.199 64.139 63.100 -0.266 0.000 0.843 252 P CB 0.158 31.600 31.700 -0.431 0.000 0.787 253 T N -4.415 109.989 114.554 -0.249 0.000 2.681 253 T HA 0.372 4.722 4.350 0.001 0.000 0.296 253 T C 0.042 174.453 174.700 -0.481 0.000 1.157 253 T CA -0.630 61.182 62.100 -0.481 0.000 1.025 253 T CB -0.100 68.593 68.868 -0.293 0.000 1.441 253 T HN -0.331 nan 8.240 nan 0.000 0.504 254 F N 1.091 120.897 119.950 -0.241 0.000 2.128 254 F HA 0.200 4.728 4.527 0.001 0.000 0.295 254 F C 2.767 178.505 175.800 -0.104 0.000 1.100 254 F CA 1.098 58.976 58.000 -0.202 0.000 1.260 254 F CB -0.889 37.969 39.000 -0.236 0.000 1.009 254 F HN 0.612 nan 8.300 nan 0.000 0.476 255 A N -0.157 122.716 122.820 0.089 0.000 2.178 255 A HA -0.143 4.178 4.320 0.001 0.000 0.218 255 A C 1.578 179.172 177.584 0.016 0.000 1.157 255 A CA 1.534 53.596 52.037 0.043 0.000 0.689 255 A CB -0.807 18.207 19.000 0.023 0.000 0.787 255 A HN 0.291 nan 8.150 nan 0.000 0.465 256 D N 0.148 120.544 120.400 -0.006 0.000 2.348 256 D HA 0.035 4.675 4.640 0.001 0.000 0.216 256 D C 1.752 178.063 176.300 0.018 0.000 0.970 256 D CA 1.051 55.047 54.000 -0.008 0.000 0.889 256 D CB -0.112 40.669 40.800 -0.031 0.000 0.912 256 D HN 0.492 nan 8.370 nan 0.000 0.524 257 A N 0.049 122.891 122.820 0.036 0.000 2.238 257 A HA 0.422 4.742 4.320 0.001 0.000 0.208 257 A C 1.618 179.228 177.584 0.044 0.000 1.177 257 A CA 1.124 53.192 52.037 0.051 0.000 0.804 257 A CB -0.153 18.891 19.000 0.073 0.000 0.823 257 A HN 0.292 nan 8.150 nan 0.000 0.482 258 G N -0.194 108.626 108.800 0.033 0.000 2.650 258 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 258 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 258 G C -0.079 174.839 174.900 0.030 0.000 1.263 258 G CA 0.044 45.161 45.100 0.028 0.000 0.960 258 G HN 0.583 nan 8.290 nan 0.000 0.548 259 E N 0.562 120.781 120.200 0.032 0.000 2.418 259 E HA 0.375 4.725 4.350 0.001 0.000 0.261 259 E C 0.575 177.196 176.600 0.035 0.000 1.070 259 E CA -0.116 56.302 56.400 0.030 0.000 0.931 259 E CB 0.778 30.497 29.700 0.032 0.000 0.954 259 E HN 0.439 nan 8.360 nan 0.000 0.439 260 I N 1.574 122.161 120.570 0.028 0.000 2.710 260 I HA -0.069 4.101 4.170 0.001 0.000 0.286 260 I C 1.470 177.610 176.117 0.039 0.000 1.181 260 I CA 1.388 62.704 61.300 0.026 0.000 1.430 260 I CB 0.178 38.187 38.000 0.016 0.000 1.367 260 I HN 0.912 nan 8.210 nan 0.000 0.577 261 G N 3.911 112.738 108.800 0.045 0.000 2.234 261 G HA2 -0.245 3.716 3.960 0.001 0.000 0.235 261 G HA3 -0.245 3.716 3.960 0.001 0.000 0.235 261 G C 0.335 175.286 174.900 0.085 0.000 0.997 261 G CA -0.425 44.715 45.100 0.066 0.000 0.623 261 G HN 0.549 nan 8.290 nan 0.000 0.514 262 N N 0.721 119.468 118.700 0.078 0.000 2.326 262 N HA 0.438 5.179 4.740 0.001 0.000 0.239 262 N C 0.657 176.231 175.510 0.106 0.000 1.301 262 N CA -0.199 52.905 53.050 0.090 0.000 0.909 262 N CB 0.339 38.870 38.487 0.074 0.000 1.156 262 N HN 0.180 nan 8.380 nan 0.000 0.462 263 I N 0.734 121.376 120.570 0.120 0.000 2.428 263 I HA 0.300 4.470 4.170 0.001 0.000 0.289 263 I C 0.271 176.462 176.117 0.122 0.000 1.019 263 I CA -0.690 60.686 61.300 0.126 0.000 1.351 263 I CB 0.153 38.254 38.000 0.169 0.000 1.412 263 I HN 0.390 nan 8.210 nan 0.000 0.513 264 A N 7.968 130.876 122.820 0.147 0.000 2.335 264 A HA 0.712 5.032 4.320 0.001 0.000 0.304 264 A C -0.484 177.246 177.584 0.243 0.000 1.118 264 A CA -0.528 51.611 52.037 0.169 0.000 0.757 264 A CB 0.678 19.763 19.000 0.142 0.000 1.188 264 A HN 0.610 nan 8.150 nan 0.000 0.460 265 I N 3.787 124.459 120.570 0.169 0.000 2.325 265 I HA 0.464 4.634 4.170 0.001 0.000 0.291 265 I C -0.316 175.898 176.117 0.161 0.000 1.019 265 I CA -0.294 61.075 61.300 0.114 0.000 1.302 265 I CB 0.399 38.427 38.000 0.046 0.000 1.401 265 I HN 0.780 nan 8.210 nan 0.000 0.485 266 Y N 4.221 124.500 120.300 -0.036 0.000 2.655 266 Y HA 0.722 5.272 4.550 0.001 0.000 0.336 266 Y C -1.557 174.308 175.900 -0.059 0.000 1.154 266 Y CA -1.539 56.531 58.100 -0.050 0.000 1.055 266 Y CB 1.056 39.410 38.460 -0.176 0.000 1.295 266 Y HN 0.199 nan 8.280 nan 0.000 0.465 267 L N 3.923 125.163 121.223 0.028 0.000 2.260 267 L HA 0.313 4.653 4.340 0.001 0.000 0.289 267 L C -0.175 176.711 176.870 0.027 0.000 1.057 267 L CA -0.666 54.107 54.840 -0.111 0.000 0.811 267 L CB 0.605 42.599 42.059 -0.108 0.000 1.184 267 L HN 0.813 nan 8.230 nan 0.000 0.429 268 N N 1.079 119.695 118.700 -0.139 0.000 2.235 268 N HA -0.078 4.662 4.740 0.001 0.000 0.231 268 N C 0.977 176.491 175.510 0.007 0.000 1.330 268 N CA 0.163 53.238 53.050 0.041 0.000 0.898 268 N CB 0.346 38.667 38.487 -0.276 0.000 1.151 268 N HN 0.514 nan 8.380 nan 0.000 0.472 269 S N -1.604 114.141 115.700 0.076 0.000 2.603 269 S HA 0.015 4.485 4.470 0.001 0.000 0.229 269 S C 0.614 175.252 174.600 0.064 0.000 0.972 269 S CA -0.114 58.145 58.200 0.100 0.000 0.935 269 S CB -0.330 62.978 63.200 0.180 0.000 0.769 269 S HN 0.602 nan 8.310 nan 0.000 0.536 270 R N 0.202 120.682 120.500 -0.033 0.000 2.472 270 R HA 0.388 4.728 4.340 0.001 0.000 0.279 270 R C 1.337 177.641 176.300 0.006 0.000 0.953 270 R CA 0.422 56.539 56.100 0.029 0.000 1.088 270 R CB -0.653 29.661 30.300 0.023 0.000 1.197 270 R HN 0.551 nan 8.270 nan 0.000 0.536 271 G N 0.883 109.598 108.800 -0.142 0.000 2.134 271 G HA2 -0.273 3.688 3.960 0.001 0.000 0.209 271 G HA3 -0.273 3.688 3.960 0.001 0.000 0.209 271 G C -0.639 173.830 174.900 -0.718 0.000 0.993 271 G CA -0.299 44.556 45.100 -0.409 0.000 0.669 271 G HN 0.281 nan 8.290 nan 0.000 0.519 272 Y N -0.968 119.116 120.300 -0.360 0.000 2.409 272 Y HA 0.654 5.204 4.550 0.001 0.000 0.339 272 Y C 0.564 176.242 175.900 -0.369 0.000 1.033 272 Y CA -1.185 56.715 58.100 -0.334 0.000 1.094 272 Y CB 1.614 39.892 38.460 -0.303 0.000 1.210 272 Y HN 0.233 nan 8.280 nan 0.000 0.456 273 L N 2.649 123.793 121.223 -0.131 0.000 2.499 273 L HA 0.304 4.644 4.340 0.001 0.000 0.273 273 L C -0.382 176.350 176.870 -0.229 0.000 1.195 273 L CA 1.021 55.743 54.840 -0.197 0.000 0.882 273 L CB -0.118 41.865 42.059 -0.127 0.000 1.133 273 L HN 0.623 nan 8.230 nan 0.000 0.483 274 S N 5.029 120.478 115.700 -0.417 0.000 2.607 274 S HA 0.698 5.168 4.470 0.001 0.000 0.273 274 S C -1.160 173.187 174.600 -0.422 0.000 1.148 274 S CA -0.597 57.341 58.200 -0.437 0.000 0.833 274 S CB 1.694 64.497 63.200 -0.661 0.000 1.130 274 S HN 0.723 nan 8.310 nan 0.000 0.470 275 I N 0.678 121.170 120.570 -0.130 0.000 2.769 275 I HA 0.863 5.033 4.170 0.001 0.000 0.298 275 I C -1.012 175.210 176.117 0.175 0.000 1.128 275 I CA -0.394 60.911 61.300 0.008 0.000 1.031 275 I CB 1.685 39.587 38.000 -0.162 0.000 1.235 275 I HN 0.917 nan 8.210 nan 0.000 0.423 276 A N 6.264 129.229 122.820 0.241 0.000 2.483 276 A HA 0.726 5.047 4.320 0.001 0.000 0.306 276 A C -1.611 176.066 177.584 0.155 0.000 1.137 276 A CA -0.811 51.362 52.037 0.228 0.000 0.626 276 A CB 1.523 20.797 19.000 0.458 0.000 1.352 276 A HN 0.641 nan 8.150 nan 0.000 0.508 277 R N 0.250 120.815 120.500 0.108 0.000 2.778 277 R HA 0.411 4.752 4.340 0.001 0.000 0.277 277 R C -0.964 175.366 176.300 0.051 0.000 0.977 277 R CA -1.019 55.135 56.100 0.090 0.000 0.950 277 R CB 1.368 31.712 30.300 0.073 0.000 1.165 277 R HN 0.720 nan 8.270 nan 0.000 0.474 278 N N 1.357 120.100 118.700 0.071 0.000 2.416 278 N HA 0.031 4.771 4.740 0.001 0.000 0.271 278 N C 0.019 175.510 175.510 -0.033 0.000 1.245 278 N CA 0.832 53.905 53.050 0.038 0.000 0.940 278 N CB 0.358 38.884 38.487 0.065 0.000 1.175 278 N HN 0.768 nan 8.380 nan 0.000 0.483 279 A N 1.902 124.643 122.820 -0.130 0.000 2.745 279 A HA 0.081 4.402 4.320 0.001 0.000 0.296 279 A C 0.202 177.752 177.584 -0.057 0.000 1.500 279 A CA 1.220 53.187 52.037 -0.117 0.000 0.766 279 A CB -1.943 17.015 19.000 -0.069 0.000 1.030 279 A HN 1.252 nan 8.150 nan 0.000 0.489 280 A N -1.139 121.647 122.820 -0.056 0.000 2.610 280 A HA 0.826 5.146 4.320 0.001 0.000 0.291 280 A C -0.025 177.549 177.584 -0.017 0.000 1.086 280 A CA 0.502 52.532 52.037 -0.010 0.000 0.677 280 A CB 0.318 19.332 19.000 0.023 0.000 1.278 280 A HN 1.768 nan 8.150 nan 0.000 0.414 281 S N 0.022 115.721 115.700 -0.002 0.000 2.499 281 S HA 0.378 4.849 4.470 0.001 0.000 0.275 281 S C 0.805 175.385 174.600 -0.032 0.000 1.257 281 S CA -0.401 57.763 58.200 -0.060 0.000 1.050 281 S CB 0.410 63.588 63.200 -0.037 0.000 0.937 281 S HN 1.282 nan 8.310 nan 0.000 0.490 282 L N 6.510 127.702 121.223 -0.051 0.000 2.084 282 L HA 0.365 4.706 4.340 0.001 0.000 0.202 282 L C 2.322 179.235 176.870 0.072 0.000 1.074 282 L CA 2.247 57.122 54.840 0.059 0.000 0.757 282 L CB -1.325 40.734 42.059 0.001 0.000 0.918 282 L HN 0.787 nan 8.230 nan 0.000 0.444 283 A N -1.641 121.102 122.820 -0.128 0.000 2.014 283 A HA -0.133 4.187 4.320 0.001 0.000 0.218 283 A C 1.989 179.562 177.584 -0.017 0.000 1.163 283 A CA 1.264 53.245 52.037 -0.093 0.000 0.652 283 A CB -0.754 18.106 19.000 -0.233 0.000 0.808 283 A HN 0.543 nan 8.150 nan 0.000 0.449 284 Y N -0.062 120.212 120.300 -0.044 0.000 2.243 284 Y HA 0.036 4.587 4.550 0.000 0.000 0.293 284 Y C -0.183 175.625 175.900 -0.154 0.000 1.124 284 Y CA 0.613 58.635 58.100 -0.131 0.000 1.159 284 Y CB -1.997 36.392 38.460 -0.118 0.000 1.008 284 Y HN 0.267 nan 8.280 nan 0.000 0.527 285 P HA -0.157 nan 4.420 nan 0.000 0.216 285 P C 0.516 177.613 177.300 -0.338 0.000 1.150 285 P CA 1.771 64.655 63.100 -0.359 0.000 0.837 285 P CB -0.182 31.048 31.700 -0.782 0.000 0.786 286 Y N -3.013 117.427 120.300 0.232 0.000 2.524 286 Y HA 0.204 4.754 4.550 0.000 0.000 0.266 286 Y C 0.525 176.595 175.900 0.284 0.000 1.180 286 Y CA -0.655 57.575 58.100 0.216 0.000 1.244 286 Y CB -1.545 37.013 38.460 0.164 0.000 1.125 286 Y HN 0.128 nan 8.280 nan 0.000 0.524 287 H N 0.124 119.285 119.070 0.151 0.000 2.626 287 H HA -0.175 4.381 4.556 0.001 0.000 0.317 287 H C -0.036 175.377 175.328 0.141 0.000 1.140 287 H CA 0.125 56.256 56.048 0.138 0.000 1.134 287 H CB -1.341 28.482 29.762 0.100 0.000 1.486 287 H HN 0.297 nan 8.280 nan 0.000 0.417 288 L N 0.684 122.043 121.223 0.228 0.000 2.467 288 L HA 0.188 4.528 4.340 0.001 0.000 0.270 288 L C 0.866 177.801 176.870 0.108 0.000 1.205 288 L CA 0.785 55.719 54.840 0.156 0.000 0.828 288 L CB 0.514 42.648 42.059 0.125 0.000 1.101 288 L HN 0.101 nan 8.230 nan 0.000 0.479 289 K N 1.485 121.935 120.400 0.084 0.000 2.502 289 K HA 0.211 4.532 4.320 0.001 0.000 0.257 289 K C -0.930 175.693 176.600 0.038 0.000 0.938 289 K CA -0.794 55.532 56.287 0.066 0.000 0.819 289 K CB 2.322 34.869 32.500 0.078 0.000 1.333 289 K HN 0.645 nan 8.250 nan 0.000 0.434 290 E N 0.841 121.054 120.200 0.022 0.000 2.452 290 E HA 0.325 4.676 4.350 0.001 0.000 0.261 290 E C 0.358 176.967 176.600 0.014 0.000 0.987 290 E CA 0.529 56.934 56.400 0.007 0.000 0.926 290 E CB 0.287 29.984 29.700 -0.006 0.000 0.934 290 E HN 0.702 nan 8.360 nan 0.000 0.452 294 A N 1.065 123.907 122.820 0.037 0.000 2.611 294 A HA 0.766 5.086 4.320 0.001 0.000 0.282 294 A C -0.539 177.064 177.584 0.032 0.000 1.114 294 A CA -0.557 51.504 52.037 0.039 0.000 0.800 294 A CB 1.007 20.026 19.000 0.032 0.000 1.325 294 A HN 0.943 nan 8.150 nan 0.000 0.411 295 R N 1.849 122.371 120.500 0.036 0.000 2.664 295 R HA 0.858 5.198 4.340 0.001 0.000 0.286 295 R C -1.755 174.562 176.300 0.028 0.000 0.967 295 R CA -0.430 55.687 56.100 0.027 0.000 0.933 295 R CB 1.947 32.262 30.300 0.025 0.000 1.146 295 R HN 0.661 nan 8.270 nan 0.000 0.468 296 V N 2.876 122.799 119.914 0.015 0.000 3.049 296 V HA 0.554 4.674 4.120 0.001 0.000 0.309 296 V C -1.464 174.632 176.094 0.002 0.000 1.148 296 V CA -0.216 62.090 62.300 0.010 0.000 0.990 296 V CB 2.141 33.962 31.823 -0.004 0.000 1.039 296 V HN 1.098 nan 8.190 nan 0.000 0.430 297 E N 3.985 124.186 120.200 0.002 0.000 2.402 297 E HA 0.694 5.044 4.350 0.001 0.000 0.270 297 E C -0.701 175.898 176.600 -0.002 0.000 1.131 297 E CA -0.586 55.812 56.400 -0.002 0.000 0.884 297 E CB 1.447 31.148 29.700 0.001 0.000 1.564 297 E HN 1.030 nan 8.360 nan 0.000 0.456 298 A N 0.000 122.817 122.820 -0.004 0.000 2.254 298 A HA 0.000 4.320 4.320 0.001 0.000 0.244 298 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486