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 1g23_1_G DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 3 R N 3.298 123.815 120.500 0.029 0.000 2.532 3 R HA 0.449 4.788 4.340 -0.001 0.000 0.295 3 R C -0.809 175.519 176.300 0.047 0.000 0.968 3 R CA -0.713 55.420 56.100 0.056 0.000 0.916 3 R CB 1.349 31.713 30.300 0.107 0.000 1.124 3 R HN 0.543 nan 8.270 nan 0.000 0.463 4 K N 0.697 121.130 120.400 0.055 0.000 2.166 4 K HA 0.508 4.827 4.320 -0.001 0.000 0.245 4 K C -0.397 176.314 176.600 0.184 0.000 0.967 4 K CA -0.868 55.473 56.287 0.091 0.000 0.863 4 K CB 2.104 34.578 32.500 -0.044 0.000 1.107 4 K HN 0.700 nan 8.250 nan 0.000 0.436 5 G N 1.098 110.042 108.800 0.240 0.000 2.481 5 G HA2 0.684 4.644 3.960 -0.001 0.000 0.315 5 G HA3 0.684 4.644 3.960 -0.001 0.000 0.315 5 G C -0.929 174.020 174.900 0.081 0.000 1.231 5 G CA -0.654 44.530 45.100 0.140 0.000 0.968 5 G HN 0.441 nan 8.290 nan 0.000 0.482 6 I N 1.102 121.671 120.570 -0.001 0.000 2.466 6 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 6 I C -0.686 175.373 176.117 -0.097 0.000 1.026 6 I CA -0.639 60.589 61.300 -0.120 0.000 1.078 6 I CB 2.421 40.325 38.000 -0.161 0.000 1.249 6 I HN 0.200 nan 8.210 nan 0.000 0.429 7 I N 6.589 127.078 120.570 -0.137 0.000 2.330 7 I HA 0.225 4.395 4.170 -0.001 0.000 0.289 7 I C -0.601 175.440 176.117 -0.126 0.000 1.001 7 I CA -0.675 60.566 61.300 -0.097 0.000 1.193 7 I CB 1.544 39.479 38.000 -0.109 0.000 1.345 7 I HN 0.322 nan 8.210 nan 0.000 0.461 8 L N 7.641 128.823 121.223 -0.070 0.000 2.268 8 L HA 0.519 4.859 4.340 -0.001 0.000 0.289 8 L C 0.534 177.384 176.870 -0.033 0.000 1.064 8 L CA 0.313 55.115 54.840 -0.064 0.000 0.824 8 L CB 0.835 42.873 42.059 -0.034 0.000 1.202 8 L HN 0.691 nan 8.230 nan 0.000 0.433 9 A N 3.950 126.732 122.820 -0.063 0.000 2.749 9 A HA 0.666 4.985 4.320 -0.001 0.000 0.299 9 A C 0.750 178.372 177.584 0.064 0.000 1.105 9 A CA 0.175 52.199 52.037 -0.022 0.000 0.987 9 A CB -0.312 18.578 19.000 -0.183 0.000 1.180 9 A HN 0.775 nan 8.150 nan 0.000 0.528 10 G N 0.026 108.855 108.800 0.049 0.000 3.380 10 G HA2 0.521 4.481 3.960 -0.001 0.000 0.188 10 G HA3 0.521 4.481 3.960 -0.001 0.000 0.188 10 G C 0.894 175.833 174.900 0.064 0.000 1.892 10 G CA 0.191 45.335 45.100 0.073 0.000 0.912 10 G HN 1.716 nan 8.290 nan 0.000 0.609 11 G N -1.116 107.708 108.800 0.039 0.000 3.149 11 G HA2 0.057 4.016 3.960 -0.001 0.000 0.685 11 G HA3 0.057 4.016 3.960 -0.001 0.000 0.685 11 G C 1.114 176.024 174.900 0.017 0.000 1.589 11 G CA 0.924 46.038 45.100 0.023 0.000 1.187 11 G HN 1.650 nan 8.290 nan 0.000 0.604 12 S N 1.201 116.897 115.700 -0.006 0.000 2.423 12 S HA 0.291 4.761 4.470 -0.001 0.000 0.231 12 S C 2.222 176.772 174.600 -0.083 0.000 1.014 12 S CA 1.190 59.374 58.200 -0.026 0.000 0.965 12 S CB -0.228 62.951 63.200 -0.035 0.000 0.785 12 S HN 2.822 nan 8.310 nan 0.000 0.495 13 G N 1.224 109.967 108.800 -0.095 0.000 2.367 13 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.295 13 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.295 13 G C 0.387 175.119 174.900 -0.279 0.000 1.019 13 G CA 0.426 45.446 45.100 -0.133 0.000 1.224 13 G HN 0.528 nan 8.290 nan 0.000 0.510 14 T N 0.384 114.759 114.554 -0.297 0.000 2.851 14 T HA -0.022 4.327 4.350 -0.001 0.000 0.262 14 T C 2.379 176.922 174.700 -0.262 0.000 1.043 14 T CA 1.210 63.055 62.100 -0.425 0.000 1.140 14 T CB -0.062 68.687 68.868 -0.198 0.000 0.872 14 T HN 0.569 nan 8.240 nan 0.000 0.446 15 R N 0.899 121.288 120.500 -0.184 0.000 2.316 15 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 15 R C 1.487 177.614 176.300 -0.288 0.000 1.137 15 R CA 0.782 56.774 56.100 -0.181 0.000 1.012 15 R CB -0.535 29.664 30.300 -0.168 0.000 0.859 15 R HN 0.419 nan 8.270 nan 0.000 0.474 16 L N -0.981 120.102 121.223 -0.233 0.000 2.693 16 L HA 0.134 4.473 4.340 -0.001 0.000 0.235 16 L C 0.296 177.239 176.870 0.122 0.000 1.127 16 L CA -0.277 54.478 54.840 -0.141 0.000 0.914 16 L CB -0.000 42.000 42.059 -0.097 0.000 1.193 16 L HN 0.170 nan 8.230 nan 0.000 0.502 17 H N 2.034 121.149 119.070 0.075 0.000 2.897 17 H HA 0.039 4.595 4.556 -0.001 0.000 0.347 17 H C -1.436 173.971 175.328 0.132 0.000 1.068 17 H CA -1.031 55.071 56.048 0.090 0.000 1.426 17 H CB 0.893 30.684 29.762 0.050 0.000 1.410 17 H HN -0.013 nan 8.280 nan 0.000 0.597 18 P HA 0.199 nan 4.420 nan 0.000 0.288 18 P C 0.229 177.592 177.300 0.105 0.000 1.682 18 P CA 0.052 63.226 63.100 0.125 0.000 1.270 18 P CB 0.538 32.232 31.700 -0.011 0.000 1.596 19 A N 0.978 123.879 122.820 0.134 0.000 1.897 19 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 19 A C 2.015 179.657 177.584 0.096 0.000 1.181 19 A CA 2.136 54.226 52.037 0.088 0.000 0.620 19 A CB -1.594 17.466 19.000 0.100 0.000 0.821 19 A HN 0.339 nan 8.150 nan 0.000 0.443 20 T N -0.739 113.903 114.554 0.146 0.000 3.098 20 T HA 0.052 4.402 4.350 -0.001 0.000 0.266 20 T C 1.519 176.308 174.700 0.149 0.000 1.145 20 T CA 0.973 63.148 62.100 0.125 0.000 1.092 20 T CB -0.501 68.421 68.868 0.091 0.000 0.908 20 T HN 0.343 nan 8.240 nan 0.000 0.526 21 L N 0.233 121.549 121.223 0.154 0.000 2.275 21 L HA 0.112 4.452 4.340 -0.001 0.000 0.215 21 L C 3.063 179.954 176.870 0.034 0.000 1.119 21 L CA 0.892 55.778 54.840 0.076 0.000 0.790 21 L CB -0.690 41.360 42.059 -0.016 0.000 0.919 21 L HN 0.368 nan 8.230 nan 0.000 0.443 22 A N 0.025 122.863 122.820 0.030 0.000 1.903 22 A HA 0.240 4.560 4.320 -0.001 0.000 0.213 22 A C 0.977 178.557 177.584 -0.007 0.000 1.185 22 A CA 0.896 52.936 52.037 0.005 0.000 0.628 22 A CB 0.085 19.087 19.000 0.004 0.000 0.830 22 A HN 0.298 nan 8.150 nan 0.000 0.446 23 I N -3.281 117.290 120.570 0.001 0.000 3.229 23 I HA 0.298 4.468 4.170 -0.001 0.000 0.313 23 I C -0.045 176.065 176.117 -0.010 0.000 1.317 23 I CA -0.607 60.677 61.300 -0.026 0.000 0.940 23 I CB 1.776 39.753 38.000 -0.039 0.000 1.315 23 I HN -0.041 nan 8.210 nan 0.000 0.484 24 S N 0.720 116.394 115.700 -0.043 0.000 2.601 24 S HA 0.262 4.732 4.470 -0.001 0.000 0.271 24 S C 1.013 175.630 174.600 0.029 0.000 1.305 24 S CA -0.206 57.995 58.200 0.003 0.000 1.022 24 S CB 1.016 64.227 63.200 0.019 0.000 0.940 24 S HN 0.725 nan 8.310 nan 0.000 0.525 25 K N 1.637 122.070 120.400 0.055 0.000 2.113 25 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 25 K C 1.489 178.146 176.600 0.096 0.000 1.047 25 K CA 1.798 58.119 56.287 0.057 0.000 0.928 25 K CB -0.176 32.347 32.500 0.038 0.000 0.716 25 K HN 0.660 nan 8.250 nan 0.000 0.446 26 Q N 0.104 120.009 119.800 0.176 0.000 2.482 26 Q HA 0.078 4.417 4.340 -0.001 0.000 0.209 26 Q C 1.186 177.355 176.000 0.281 0.000 0.961 26 Q CA 0.394 56.358 55.803 0.267 0.000 0.945 26 Q CB 0.327 29.297 28.738 0.388 0.000 1.012 26 Q HN 0.326 nan 8.270 nan 0.000 0.515 27 L N -0.699 120.594 121.223 0.117 0.000 2.554 27 L HA 0.193 4.532 4.340 -0.001 0.000 0.225 27 L C 0.146 177.030 176.870 0.024 0.000 1.104 27 L CA -0.146 54.714 54.840 0.033 0.000 0.866 27 L CB 0.187 42.175 42.059 -0.117 0.000 1.047 27 L HN 0.168 nan 8.230 nan 0.000 0.468 28 L N 1.105 122.350 121.223 0.037 0.000 2.467 28 L HA 0.174 4.514 4.340 -0.001 0.000 0.270 28 L C -1.973 174.915 176.870 0.029 0.000 1.205 28 L CA -1.771 53.083 54.840 0.023 0.000 0.828 28 L CB -0.317 41.760 42.059 0.031 0.000 1.101 28 L HN -0.159 nan 8.230 nan 0.000 0.479 29 P HA 0.140 nan 4.420 nan 0.000 0.277 29 P C -0.867 176.464 177.300 0.052 0.000 1.240 29 P CA -0.293 62.821 63.100 0.023 0.000 0.798 29 P CB 1.181 32.877 31.700 -0.006 0.000 0.979 30 V N 4.832 124.806 119.914 0.099 0.000 2.284 30 V HA 0.144 4.263 4.120 -0.001 0.000 0.274 30 V C 0.423 176.656 176.094 0.232 0.000 1.023 30 V CA 0.027 62.372 62.300 0.076 0.000 0.808 30 V CB -0.556 31.191 31.823 -0.127 0.000 1.035 30 V HN 0.693 nan 8.190 nan 0.000 0.445 31 Y N 4.517 124.839 120.300 0.037 0.000 2.765 31 Y HA -0.406 4.143 4.550 -0.000 0.000 0.475 31 Y C 1.316 177.246 175.900 0.051 0.000 1.123 31 Y CA 2.516 60.644 58.100 0.046 0.000 2.832 31 Y CB -0.861 37.635 38.460 0.060 0.000 1.104 31 Y HN 0.744 nan 8.280 nan 0.000 0.602 32 D N 1.026 121.329 120.400 -0.162 0.000 2.540 32 D HA 0.226 4.866 4.640 -0.001 0.000 0.229 32 D C -0.044 176.194 176.300 -0.104 0.000 1.250 32 D CA 0.500 54.305 54.000 -0.325 0.000 0.817 32 D CB 0.166 40.644 40.800 -0.536 0.000 1.060 32 D HN 0.722 nan 8.370 nan 0.000 0.508 33 K N -0.926 119.459 120.400 -0.025 0.000 2.555 33 K HA 0.586 4.906 4.320 -0.001 0.000 0.279 33 K C -3.437 173.076 176.600 -0.145 0.000 0.986 33 K CA -1.635 54.541 56.287 -0.186 0.000 0.880 33 K CB 1.698 34.105 32.500 -0.155 0.000 1.474 33 K HN -0.332 nan 8.250 nan 0.000 0.433 37 Y N 0.924 121.376 120.300 0.254 0.000 2.274 37 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 37 Y C 2.101 178.030 175.900 0.049 0.000 1.145 37 Y CA 1.810 59.983 58.100 0.122 0.000 1.203 37 Y CB -0.974 37.469 38.460 -0.029 0.000 0.984 37 Y HN 0.300 nan 8.280 nan 0.000 0.533 38 Y N 0.195 120.689 120.300 0.323 0.000 2.070 38 Y HA -0.182 4.368 4.550 -0.001 0.000 0.279 38 Y C 0.103 176.149 175.900 0.243 0.000 1.134 38 Y CA 1.756 60.007 58.100 0.251 0.000 1.113 38 Y CB -2.175 36.401 38.460 0.194 0.000 0.981 38 Y HN 0.063 nan 8.280 nan 0.000 0.487 39 P HA -0.166 nan 4.420 nan 0.000 0.217 39 P C 1.872 179.304 177.300 0.220 0.000 1.150 39 P CA 1.270 64.548 63.100 0.297 0.000 0.832 39 P CB -0.062 31.781 31.700 0.239 0.000 0.787 40 L N 1.474 122.818 121.223 0.203 0.000 1.990 40 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 40 L C 2.655 179.621 176.870 0.159 0.000 1.072 40 L CA 2.903 57.840 54.840 0.162 0.000 0.755 40 L CB -1.639 40.523 42.059 0.171 0.000 0.889 40 L HN 0.054 nan 8.230 nan 0.000 0.432 41 S N -2.748 113.042 115.700 0.149 0.000 2.423 41 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 41 S C 1.847 176.553 174.600 0.177 0.000 1.014 41 S CA 1.413 59.686 58.200 0.123 0.000 0.965 41 S CB -1.084 62.158 63.200 0.070 0.000 0.785 41 S HN 0.577 nan 8.310 nan 0.000 0.495 42 T N 2.974 117.669 114.554 0.234 0.000 2.674 42 T HA 0.113 4.463 4.350 -0.001 0.000 0.265 42 T C 1.018 175.801 174.700 0.139 0.000 1.039 42 T CA 1.084 63.335 62.100 0.252 0.000 1.150 42 T CB -0.594 68.457 68.868 0.305 0.000 0.864 42 T HN 0.334 nan 8.240 nan 0.000 0.427 46 A N 0.455 123.272 122.820 -0.005 0.000 2.259 46 A HA 0.523 4.843 4.320 -0.001 0.000 0.208 46 A C 1.692 179.312 177.584 0.059 0.000 1.201 46 A CA 1.012 53.040 52.037 -0.016 0.000 0.824 46 A CB -0.456 18.616 19.000 0.120 0.000 0.838 46 A HN 0.737 nan 8.150 nan 0.000 0.485 47 G N -0.909 107.980 108.800 0.149 0.000 2.157 47 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.248 47 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.248 47 G C 0.073 175.145 174.900 0.288 0.000 0.979 47 G CA 0.254 45.516 45.100 0.270 0.000 0.650 47 G HN 0.472 nan 8.290 nan 0.000 0.529 48 I N 0.318 121.038 120.570 0.250 0.000 2.325 48 I HA 0.375 4.545 4.170 -0.001 0.000 0.291 48 I C 1.516 177.670 176.117 0.061 0.000 1.019 48 I CA -0.629 60.752 61.300 0.134 0.000 1.302 48 I CB 1.234 39.308 38.000 0.123 0.000 1.401 48 I HN 0.069 nan 8.210 nan 0.000 0.485 49 R N 3.396 123.814 120.500 -0.137 0.000 2.279 49 R HA 0.128 4.468 4.340 -0.001 0.000 0.195 49 R C 0.290 176.516 176.300 -0.122 0.000 0.905 49 R CA 0.074 55.990 56.100 -0.307 0.000 1.044 49 R CB 0.515 30.424 30.300 -0.651 0.000 1.056 49 R HN 0.551 nan 8.270 nan 0.000 0.535 50 E N 1.785 121.961 120.200 -0.039 0.000 2.114 50 E HA 0.335 4.685 4.350 -0.001 0.000 0.266 50 E C -1.136 175.571 176.600 0.180 0.000 0.896 50 E CA -0.255 56.173 56.400 0.047 0.000 0.750 50 E CB 0.756 30.467 29.700 0.018 0.000 1.121 50 E HN 0.054 nan 8.360 nan 0.000 0.413 51 I N 4.895 125.534 120.570 0.115 0.000 2.533 51 I HA 0.268 4.438 4.170 -0.001 0.000 0.290 51 I C -1.055 174.902 176.117 -0.267 0.000 1.056 51 I CA -1.171 60.134 61.300 0.008 0.000 1.057 51 I CB 1.878 39.855 38.000 -0.037 0.000 1.240 51 I HN 0.494 nan 8.210 nan 0.000 0.423 52 L N 7.811 128.686 121.223 -0.580 0.000 2.282 52 L HA 0.594 4.933 4.340 -0.001 0.000 0.288 52 L C -0.912 175.638 176.870 -0.533 0.000 1.033 52 L CA 0.058 54.406 54.840 -0.821 0.000 0.807 52 L CB 1.029 42.192 42.059 -1.492 0.000 1.209 52 L HN 0.404 nan 8.230 nan 0.000 0.423 53 I N 6.528 126.784 120.570 -0.525 0.000 2.339 53 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 53 I C -0.481 175.482 176.117 -0.258 0.000 0.994 53 I CA -0.268 60.789 61.300 -0.405 0.000 1.191 53 I CB 1.212 38.916 38.000 -0.493 0.000 1.343 53 I HN 0.508 nan 8.210 nan 0.000 0.458 54 I N 5.506 125.952 120.570 -0.206 0.000 2.354 54 I HA 0.447 4.617 4.170 -0.001 0.000 0.292 54 I C 0.145 176.228 176.117 -0.055 0.000 0.989 54 I CA 0.016 61.249 61.300 -0.112 0.000 1.188 54 I CB 1.836 39.762 38.000 -0.123 0.000 1.342 54 I HN 0.539 nan 8.210 nan 0.000 0.457 55 S N 2.966 118.686 115.700 0.032 0.000 2.819 55 S HA 0.533 5.002 4.470 -0.001 0.000 0.299 55 S C -0.378 174.285 174.600 0.104 0.000 1.192 55 S CA -0.446 57.817 58.200 0.105 0.000 0.847 55 S CB 1.625 64.984 63.200 0.264 0.000 1.224 55 S HN 0.726 nan 8.310 nan 0.000 0.537 56 T N 0.616 115.245 114.554 0.125 0.000 2.828 56 T HA 0.414 4.764 4.350 -0.001 0.000 0.290 56 T C -2.136 172.612 174.700 0.080 0.000 1.019 56 T CA -0.969 61.181 62.100 0.083 0.000 1.031 56 T CB 0.358 69.269 68.868 0.071 0.000 1.001 56 T HN 0.318 nan 8.240 nan 0.000 0.531 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.898 179.216 177.300 0.030 0.000 1.153 57 P CA 0.968 64.091 63.100 0.038 0.000 0.848 57 P CB -0.009 31.707 31.700 0.026 0.000 0.787 58 Q N -0.711 119.104 119.800 0.026 0.000 2.230 58 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 58 Q C 1.058 177.056 176.000 -0.005 0.000 0.963 58 Q CA 1.475 57.283 55.803 0.008 0.000 0.866 58 Q CB -1.165 27.577 28.738 0.007 0.000 0.931 58 Q HN 0.310 nan 8.270 nan 0.000 0.452 59 D N 0.776 121.191 120.400 0.024 0.000 2.301 59 D HA 0.015 4.654 4.640 -0.001 0.000 0.206 59 D C 1.438 177.773 176.300 0.059 0.000 0.979 59 D CA 0.913 54.906 54.000 -0.010 0.000 0.874 59 D CB 0.203 41.035 40.800 0.054 0.000 0.968 59 D HN 0.217 nan 8.370 nan 0.000 0.510 60 T N 2.099 116.751 114.554 0.164 0.000 2.597 60 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 60 T C -0.858 173.866 174.700 0.040 0.000 1.053 60 T CA 1.548 63.764 62.100 0.194 0.000 1.165 60 T CB -1.218 67.719 68.868 0.116 0.000 0.863 60 T HN 0.156 nan 8.240 nan 0.000 0.427 61 P HA -0.107 nan 4.420 nan 0.000 0.216 61 P C 1.458 178.691 177.300 -0.111 0.000 1.154 61 P CA 1.426 64.467 63.100 -0.098 0.000 0.865 61 P CB -0.103 31.554 31.700 -0.071 0.000 0.789 62 R N -1.661 118.765 120.500 -0.123 0.000 2.066 62 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 62 R C 2.440 178.653 176.300 -0.145 0.000 1.131 62 R CA 1.228 57.221 56.100 -0.178 0.000 0.955 62 R CB -1.076 29.047 30.300 -0.296 0.000 0.851 62 R HN 0.206 nan 8.270 nan 0.000 0.432 63 F N 1.474 121.427 119.950 0.006 0.000 2.091 63 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 63 F C 2.889 178.697 175.800 0.015 0.000 1.103 63 F CA 1.382 59.431 58.000 0.082 0.000 1.228 63 F CB -0.199 38.918 39.000 0.195 0.000 0.984 63 F HN 0.132 nan 8.300 nan 0.000 0.477 64 Q N 0.093 119.855 119.800 -0.064 0.000 2.084 64 Q HA -0.303 4.037 4.340 -0.001 0.000 0.202 64 Q C 2.264 178.178 176.000 -0.143 0.000 0.978 64 Q CA 1.758 57.317 55.803 -0.407 0.000 0.844 64 Q CB -0.257 28.080 28.738 -0.668 0.000 0.898 64 Q HN 0.488 nan 8.270 nan 0.000 0.426 65 Q N 0.007 119.748 119.800 -0.098 0.000 2.226 65 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 65 Q C 1.910 177.896 176.000 -0.023 0.000 0.975 65 Q CA 1.059 56.824 55.803 -0.064 0.000 0.866 65 Q CB 0.061 28.759 28.738 -0.067 0.000 0.915 65 Q HN 0.354 nan 8.270 nan 0.000 0.440 66 L N -0.691 120.546 121.223 0.024 0.000 2.168 66 L HA 0.074 4.414 4.340 -0.001 0.000 0.203 66 L C 1.554 178.457 176.870 0.054 0.000 1.078 66 L CA 1.286 56.168 54.840 0.071 0.000 0.780 66 L CB 0.134 42.279 42.059 0.142 0.000 0.939 66 L HN 0.237 nan 8.230 nan 0.000 0.451 67 L N -0.909 120.354 121.223 0.067 0.000 2.556 67 L HA 0.448 4.787 4.340 -0.001 0.000 0.226 67 L C 1.369 178.156 176.870 -0.137 0.000 1.089 67 L CA 0.195 54.988 54.840 -0.079 0.000 0.864 67 L CB -0.667 41.430 42.059 0.062 0.000 1.067 67 L HN 0.431 nan 8.230 nan 0.000 0.477 68 G N 2.169 110.954 108.800 -0.025 0.000 2.569 68 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.259 68 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.259 68 G C 0.217 175.156 174.900 0.065 0.000 1.263 68 G CA 0.350 45.431 45.100 -0.032 0.000 0.928 68 G HN 0.487 nan 8.290 nan 0.000 0.572 69 D N 0.391 120.802 120.400 0.018 0.000 2.339 69 D HA 0.377 5.017 4.640 -0.001 0.000 0.217 69 D C 1.854 178.145 176.300 -0.015 0.000 1.050 69 D CA 1.284 55.316 54.000 0.053 0.000 0.856 69 D CB -0.290 40.533 40.800 0.038 0.000 0.922 69 D HN 2.231 nan 8.370 nan 0.000 0.518 70 G N 0.346 109.087 108.800 -0.100 0.000 2.234 70 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.260 70 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.260 70 G C 1.374 176.246 174.900 -0.047 0.000 0.987 70 G CA 0.975 46.005 45.100 -0.118 0.000 0.625 70 G HN 0.606 nan 8.290 nan 0.000 0.532 71 S N 0.907 116.586 115.700 -0.034 0.000 2.383 71 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 71 S C 1.924 176.557 174.600 0.055 0.000 1.030 71 S CA 1.641 59.850 58.200 0.015 0.000 1.002 71 S CB -0.386 62.819 63.200 0.009 0.000 0.829 71 S HN 0.503 nan 8.310 nan 0.000 0.467 72 N N 0.473 119.175 118.700 0.002 0.000 2.289 72 N HA -0.057 4.683 4.740 -0.001 0.000 0.184 72 N C 0.309 176.048 175.510 0.381 0.000 1.016 72 N CA 1.011 54.123 53.050 0.103 0.000 0.872 72 N CB -0.345 38.154 38.487 0.021 0.000 0.973 72 N HN 0.633 nan 8.380 nan 0.000 0.433 73 W N 0.139 121.493 121.300 0.090 0.000 3.223 73 W HA 0.451 5.110 4.660 -0.000 0.000 0.389 73 W C 1.156 177.784 176.519 0.181 0.000 1.118 73 W CA -0.453 56.968 57.345 0.127 0.000 1.902 73 W CB -0.907 28.616 29.460 0.106 0.000 1.094 73 W HN 0.057 nan 8.180 nan 0.000 0.666 74 G N 0.859 109.855 108.800 0.327 0.000 2.168 74 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 74 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 74 G C 0.089 175.034 174.900 0.076 0.000 0.997 74 G CA 0.473 45.703 45.100 0.216 0.000 0.708 74 G HN 0.229 nan 8.290 nan 0.000 0.520 75 L N -0.971 120.321 121.223 0.115 0.000 2.347 75 L HA 0.786 5.126 4.340 -0.001 0.000 0.268 75 L C -0.096 176.763 176.870 -0.017 0.000 1.019 75 L CA -1.071 53.778 54.840 0.015 0.000 0.806 75 L CB 1.226 43.349 42.059 0.108 0.000 1.339 75 L HN 0.068 nan 8.230 nan 0.000 0.463 76 D N 1.115 121.495 120.400 -0.034 0.000 2.440 76 D HA 0.423 5.063 4.640 -0.001 0.000 0.252 76 D C -1.251 175.040 176.300 -0.015 0.000 1.180 76 D CA -0.191 53.799 54.000 -0.017 0.000 0.894 76 D CB 0.689 41.479 40.800 -0.016 0.000 1.111 76 D HN 0.281 nan 8.370 nan 0.000 0.544 77 L N 2.855 124.053 121.223 -0.041 0.000 2.295 77 L HA 0.510 4.849 4.340 -0.001 0.000 0.285 77 L C 0.368 177.129 176.870 -0.181 0.000 1.035 77 L CA -0.668 54.087 54.840 -0.142 0.000 0.806 77 L CB 1.714 43.673 42.059 -0.166 0.000 1.214 77 L HN 0.284 nan 8.230 nan 0.000 0.426 78 Q N 1.622 121.218 119.800 -0.340 0.000 2.458 78 Q HA 0.597 4.937 4.340 -0.001 0.000 0.282 78 Q C -1.771 173.882 176.000 -0.578 0.000 1.106 78 Q CA -0.731 54.916 55.803 -0.261 0.000 0.814 78 Q CB 2.995 31.677 28.738 -0.094 0.000 1.425 78 Q HN 0.337 nan 8.270 nan 0.000 0.437 79 Y N -0.633 119.613 120.300 -0.090 0.000 2.570 79 Y HA 0.857 5.407 4.550 -0.001 0.000 0.345 79 Y C -0.347 175.506 175.900 -0.079 0.000 1.014 79 Y CA -0.838 57.209 58.100 -0.087 0.000 1.063 79 Y CB 2.308 40.750 38.460 -0.031 0.000 1.272 79 Y HN 0.695 nan 8.280 nan 0.000 0.477 80 A N 0.509 123.371 122.820 0.069 0.000 2.599 80 A HA 0.831 5.150 4.320 -0.001 0.000 0.290 80 A C -2.099 175.505 177.584 0.033 0.000 1.101 80 A CA -0.717 51.334 52.037 0.023 0.000 0.674 80 A CB 1.140 20.114 19.000 -0.045 0.000 1.277 80 A HN 0.451 nan 8.150 nan 0.000 0.419 81 V N 0.683 120.612 119.914 0.025 0.000 2.715 81 V HA 0.588 4.708 4.120 -0.001 0.000 0.310 81 V C -0.175 175.927 176.094 0.014 0.000 1.054 81 V CA -0.401 61.917 62.300 0.031 0.000 0.928 81 V CB 1.786 33.630 31.823 0.034 0.000 1.007 81 V HN 0.879 nan 8.190 nan 0.000 0.437 82 Q N 4.874 124.685 119.800 0.017 0.000 2.508 82 Q HA 0.338 4.678 4.340 -0.001 0.000 0.247 82 Q C -1.957 174.054 176.000 0.018 0.000 1.047 82 Q CA -1.734 54.074 55.803 0.009 0.000 0.783 82 Q CB 1.897 30.635 28.738 0.001 0.000 1.172 82 Q HN 0.473 nan 8.270 nan 0.000 0.515 83 P HA -0.127 nan 4.420 nan 0.000 0.217 83 P C -0.141 177.169 177.300 0.018 0.000 1.148 83 P CA 0.971 64.081 63.100 0.018 0.000 0.828 83 P CB 0.327 32.036 31.700 0.014 0.000 0.783 84 S N -2.280 113.429 115.700 0.015 0.000 2.543 84 S HA 0.455 4.925 4.470 -0.001 0.000 0.273 84 S C -3.044 171.564 174.600 0.012 0.000 1.152 84 S CA -1.593 56.615 58.200 0.014 0.000 0.910 84 S CB 1.170 64.377 63.200 0.013 0.000 1.105 84 S HN -0.278 nan 8.310 nan 0.000 0.465 85 P HA 0.308 nan 4.420 nan 0.000 0.249 85 P C -0.733 176.573 177.300 0.010 0.000 1.737 85 P CA -0.087 63.019 63.100 0.011 0.000 1.128 85 P CB -0.294 31.412 31.700 0.010 0.000 1.942 86 D N 1.475 121.880 120.400 0.009 0.000 2.358 86 D HA 0.332 4.972 4.640 -0.001 0.000 0.224 86 D C 1.074 177.380 176.300 0.012 0.000 1.123 86 D CA 0.381 54.387 54.000 0.010 0.000 0.833 86 D CB 0.070 40.876 40.800 0.009 0.000 0.946 86 D HN 0.363 nan 8.370 nan 0.000 0.505 87 G N 0.262 109.069 108.800 0.013 0.000 2.841 87 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.684 87 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.684 87 G C 0.546 175.453 174.900 0.012 0.000 1.273 87 G CA -0.862 44.249 45.100 0.017 0.000 0.811 87 G HN 0.130 nan 8.290 nan 0.000 0.631 88 L N 0.951 122.185 121.223 0.018 0.000 2.129 88 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 88 L C 3.173 180.038 176.870 -0.007 0.000 1.087 88 L CA 2.194 57.036 54.840 0.003 0.000 0.757 88 L CB -0.709 41.364 42.059 0.024 0.000 0.896 88 L HN 0.897 nan 8.230 nan 0.000 0.434 89 A N -0.581 122.259 122.820 0.035 0.000 2.070 89 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 89 A C 2.262 179.904 177.584 0.095 0.000 1.159 89 A CA 1.166 53.269 52.037 0.111 0.000 0.656 89 A CB -0.422 18.627 19.000 0.081 0.000 0.800 89 A HN 0.469 nan 8.150 nan 0.000 0.453 90 Q N -0.750 119.065 119.800 0.025 0.000 2.234 90 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 90 Q C 2.325 178.298 176.000 -0.046 0.000 0.980 90 Q CA 1.051 56.858 55.803 0.007 0.000 0.869 90 Q CB -0.369 28.366 28.738 -0.004 0.000 0.912 90 Q HN 0.734 nan 8.270 nan 0.000 0.436 91 A N 0.239 122.972 122.820 -0.144 0.000 1.927 91 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 91 A C 1.638 179.025 177.584 -0.328 0.000 1.185 91 A CA 1.493 53.351 52.037 -0.297 0.000 0.639 91 A CB -0.900 17.812 19.000 -0.480 0.000 0.820 91 A HN 0.415 nan 8.150 nan 0.000 0.451 92 F N -0.268 119.674 119.950 -0.014 0.000 2.325 92 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 92 F C 2.034 177.834 175.800 0.000 0.000 1.090 92 F CA 0.778 58.773 58.000 -0.008 0.000 1.392 92 F CB -0.243 38.725 39.000 -0.053 0.000 1.053 92 F HN 0.118 nan 8.300 nan 0.000 0.521 93 L N -0.415 120.884 121.223 0.127 0.000 2.034 93 L HA -0.139 4.201 4.340 -0.001 0.000 0.203 93 L C 2.335 179.232 176.870 0.046 0.000 1.074 93 L CA 1.174 56.059 54.840 0.075 0.000 0.748 93 L CB -0.807 41.281 42.059 0.049 0.000 0.905 93 L HN 0.041 nan 8.230 nan 0.000 0.439 94 I N 0.532 121.109 120.570 0.012 0.000 2.236 94 I HA -0.264 3.906 4.170 -0.001 0.000 0.249 94 I C 2.080 178.203 176.117 0.010 0.000 1.102 94 I CA 1.734 63.032 61.300 -0.002 0.000 1.365 94 I CB -0.473 37.506 38.000 -0.035 0.000 1.051 94 I HN 0.319 nan 8.210 nan 0.000 0.420 95 G N -0.913 107.894 108.800 0.012 0.000 3.233 95 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.234 95 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.234 95 G C 1.197 176.206 174.900 0.180 0.000 1.137 95 G CA -0.075 45.069 45.100 0.075 0.000 0.763 95 G HN 0.378 nan 8.290 nan 0.000 0.549 96 E N 0.918 121.199 120.200 0.135 0.000 2.108 96 E HA -0.221 4.129 4.350 -0.001 0.000 0.203 96 E C 2.232 178.897 176.600 0.108 0.000 1.022 96 E CA 1.812 58.287 56.400 0.124 0.000 0.823 96 E CB 0.022 29.773 29.700 0.085 0.000 0.744 96 E HN 0.410 nan 8.360 nan 0.000 0.456 97 S N -0.257 115.507 115.700 0.107 0.000 2.446 97 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 97 S C 1.460 176.116 174.600 0.094 0.000 1.016 97 S CA 0.587 58.836 58.200 0.081 0.000 0.943 97 S CB -0.296 62.945 63.200 0.069 0.000 0.786 97 S HN 0.441 nan 8.310 nan 0.000 0.508 98 F N 2.429 122.387 119.950 0.013 0.000 2.186 98 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 98 F C 1.662 177.471 175.800 0.015 0.000 1.090 98 F CA 1.018 59.021 58.000 0.005 0.000 1.307 98 F CB -0.289 38.705 39.000 -0.010 0.000 1.019 98 F HN 0.076 nan 8.300 nan 0.000 0.489 99 I N 0.231 120.775 120.570 -0.042 0.000 2.286 99 I HA 0.003 4.172 4.170 -0.001 0.000 0.245 99 I C 2.098 178.139 176.117 -0.127 0.000 1.104 99 I CA 0.890 62.116 61.300 -0.124 0.000 1.397 99 I CB -1.193 36.876 38.000 0.114 0.000 1.072 99 I HN 0.448 nan 8.210 nan 0.000 0.417 100 G N 1.383 110.151 108.800 -0.053 0.000 2.596 100 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.295 100 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.295 100 G C 0.389 175.273 174.900 -0.025 0.000 1.240 100 G CA 0.484 45.559 45.100 -0.042 0.000 0.985 100 G HN 0.373 nan 8.290 nan 0.000 0.555 101 N N 2.511 121.191 118.700 -0.032 0.000 2.327 101 N HA 0.187 4.926 4.740 -0.001 0.000 0.231 101 N C -0.280 175.220 175.510 -0.016 0.000 1.130 101 N CA 0.358 53.398 53.050 -0.017 0.000 0.845 101 N CB 0.113 38.590 38.487 -0.015 0.000 1.073 101 N HN 0.457 nan 8.380 nan 0.000 0.496 102 D N 0.150 120.534 120.400 -0.026 0.000 2.437 102 D HA 0.326 4.966 4.640 -0.001 0.000 0.259 102 D C 0.795 177.111 176.300 0.025 0.000 1.118 102 D CA -0.429 53.561 54.000 -0.017 0.000 1.017 102 D CB 1.793 42.557 40.800 -0.059 0.000 1.120 102 D HN -0.082 nan 8.370 nan 0.000 0.541 103 L N 0.312 121.559 121.223 0.040 0.000 2.453 103 L HA 0.296 4.636 4.340 -0.001 0.000 0.261 103 L C 0.865 177.800 176.870 0.109 0.000 1.179 103 L CA 0.091 54.981 54.840 0.083 0.000 0.813 103 L CB 0.810 42.915 42.059 0.076 0.000 1.110 103 L HN 0.472 nan 8.230 nan 0.000 0.466 104 S N 0.425 116.227 115.700 0.170 0.000 2.656 104 S HA 0.938 5.407 4.470 -0.001 0.000 0.273 104 S C -1.141 173.569 174.600 0.183 0.000 1.168 104 S CA -0.480 57.842 58.200 0.204 0.000 0.817 104 S CB 2.116 65.495 63.200 0.299 0.000 1.146 104 S HN 0.863 nan 8.310 nan 0.000 0.475 105 A N 0.092 122.990 122.820 0.130 0.000 2.574 105 A HA 0.798 5.118 4.320 -0.001 0.000 0.297 105 A C -1.868 175.736 177.584 0.032 0.000 1.062 105 A CA -0.621 51.363 52.037 -0.088 0.000 0.686 105 A CB 1.610 20.354 19.000 -0.427 0.000 1.285 105 A HN 1.532 nan 8.150 nan 0.000 0.403 106 L N 2.045 123.306 121.223 0.064 0.000 2.381 106 L HA 0.839 5.179 4.340 -0.001 0.000 0.274 106 L C -1.370 175.585 176.870 0.142 0.000 0.988 106 L CA -0.596 54.332 54.840 0.147 0.000 0.824 106 L CB 1.725 43.982 42.059 0.330 0.000 1.263 106 L HN 0.870 nan 8.230 nan 0.000 0.410 107 V N 6.123 126.090 119.914 0.088 0.000 2.656 107 V HA 0.560 4.680 4.120 -0.001 0.000 0.307 107 V C -0.564 175.618 176.094 0.147 0.000 1.051 107 V CA -0.699 61.675 62.300 0.122 0.000 0.893 107 V CB 2.172 34.049 31.823 0.090 0.000 0.999 107 V HN 0.755 nan 8.190 nan 0.000 0.426 108 L N 5.368 126.712 121.223 0.202 0.000 2.371 108 L HA 0.417 4.757 4.340 -0.001 0.000 0.272 108 L C 1.764 178.721 176.870 0.144 0.000 1.124 108 L CA 0.335 55.279 54.840 0.172 0.000 0.816 108 L CB 0.952 43.142 42.059 0.219 0.000 1.129 108 L HN 0.810 nan 8.230 nan 0.000 0.448 109 G N 0.677 109.537 108.800 0.100 0.000 2.625 109 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.214 109 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.214 109 G C 0.587 175.549 174.900 0.104 0.000 1.132 109 G CA 0.498 45.656 45.100 0.096 0.000 0.782 109 G HN 0.860 nan 8.290 nan 0.000 0.538 110 D N -1.078 119.371 120.400 0.081 0.000 2.623 110 D HA 0.061 4.700 4.640 -0.001 0.000 0.252 110 D C -0.118 176.163 176.300 -0.031 0.000 1.294 110 D CA -0.587 53.428 54.000 0.024 0.000 0.824 110 D CB -0.756 40.048 40.800 0.006 0.000 1.070 110 D HN 0.128 nan 8.370 nan 0.000 0.487 111 N N 0.660 119.372 118.700 0.020 0.000 2.399 111 N HA 0.489 5.228 4.740 -0.001 0.000 0.295 111 N C -1.264 174.169 175.510 -0.129 0.000 1.048 111 N CA -0.635 52.376 53.050 -0.065 0.000 0.886 111 N CB 2.388 40.958 38.487 0.138 0.000 1.185 111 N HN 0.096 nan 8.380 nan 0.000 0.487 112 L N 3.150 124.159 121.223 -0.356 0.000 2.409 112 L HA 0.484 4.823 4.340 -0.001 0.000 0.272 112 L C -1.762 174.913 176.870 -0.324 0.000 0.980 112 L CA -0.680 54.028 54.840 -0.219 0.000 0.826 112 L CB 1.174 43.056 42.059 -0.293 0.000 1.268 112 L HN 0.566 nan 8.230 nan 0.000 0.407 113 Y N 4.241 124.561 120.300 0.033 0.000 2.409 113 Y HA 0.542 5.092 4.550 -0.001 0.000 0.343 113 Y C -1.029 174.780 175.900 -0.152 0.000 0.973 113 Y CA -0.547 57.445 58.100 -0.180 0.000 1.064 113 Y CB 2.074 40.254 38.460 -0.468 0.000 1.207 113 Y HN 0.509 nan 8.280 nan 0.000 0.452 114 Y N 1.240 121.488 120.300 -0.087 0.000 2.513 114 Y HA 0.803 5.353 4.550 -0.001 0.000 0.340 114 Y C -0.505 175.498 175.900 0.172 0.000 1.055 114 Y CA -0.681 57.450 58.100 0.052 0.000 1.020 114 Y CB 2.223 40.821 38.460 0.231 0.000 1.301 114 Y HN 0.796 nan 8.280 nan 0.000 0.453 115 G N 2.597 110.912 108.800 -0.808 0.000 2.333 115 G HA2 0.147 4.106 3.960 -0.001 0.000 0.330 115 G HA3 0.147 4.106 3.960 -0.001 0.000 0.330 115 G C -2.196 172.641 174.900 -0.105 0.000 1.465 115 G CA -1.185 43.633 45.100 -0.470 0.000 0.996 115 G HN 1.036 nan 8.290 nan 0.000 0.655 116 H N 0.775 119.721 119.070 -0.207 0.000 3.004 116 H HA 0.401 4.956 4.556 -0.000 0.000 0.316 116 H C 0.973 176.355 175.328 0.089 0.000 1.014 116 H CA 1.842 57.847 56.048 -0.071 0.000 1.454 116 H CB 0.599 30.287 29.762 -0.125 0.000 1.472 116 H HN 0.671 nan 8.280 nan 0.000 0.571 117 D N 3.059 123.115 120.400 -0.574 0.000 3.076 117 D HA -0.273 4.367 4.640 -0.001 0.000 0.218 117 D C 0.974 177.339 176.300 0.109 0.000 1.156 117 D CA 0.901 54.735 54.000 -0.278 0.000 0.921 117 D CB -1.631 38.972 40.800 -0.329 0.000 1.113 117 D HN 0.506 nan 8.370 nan 0.000 0.418 118 F N 0.689 120.677 119.950 0.064 0.000 2.184 118 F HA -0.232 4.294 4.527 -0.000 0.000 0.301 118 F C 2.225 178.024 175.800 -0.001 0.000 1.076 118 F CA 2.675 60.687 58.000 0.020 0.000 1.295 118 F CB -0.549 38.457 39.000 0.009 0.000 1.026 118 F HN 0.520 nan 8.300 nan 0.000 0.494 119 H N -1.717 117.253 119.070 -0.167 0.000 2.470 119 H HA 0.016 4.572 4.556 -0.000 0.000 0.289 119 H C 1.802 176.999 175.328 -0.218 0.000 1.033 119 H CA 1.300 57.195 56.048 -0.255 0.000 1.331 119 H CB -0.062 29.622 29.762 -0.130 0.000 1.414 119 H HN 0.200 nan 8.280 nan 0.000 0.545 120 E N 0.797 121.086 120.200 0.149 0.000 2.072 120 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 120 E C 2.115 178.643 176.600 -0.119 0.000 0.982 120 E CA 0.803 57.204 56.400 0.003 0.000 0.803 120 E CB -0.205 29.531 29.700 0.060 0.000 0.755 120 E HN 0.405 nan 8.360 nan 0.000 0.453 121 L N 0.339 121.488 121.223 -0.124 0.000 2.012 121 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 121 L C 1.938 178.644 176.870 -0.273 0.000 1.073 121 L CA 1.632 56.379 54.840 -0.155 0.000 0.748 121 L CB -0.369 41.578 42.059 -0.187 0.000 0.891 121 L HN 0.161 nan 8.230 nan 0.000 0.431 122 L N -0.947 119.975 121.223 -0.501 0.000 2.046 122 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 122 L C 2.536 179.163 176.870 -0.405 0.000 1.077 122 L CA 1.234 55.776 54.840 -0.497 0.000 0.747 122 L CB -1.387 40.313 42.059 -0.599 0.000 0.896 122 L HN 0.481 nan 8.230 nan 0.000 0.432 123 G N -0.780 107.801 108.800 -0.365 0.000 2.442 123 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 123 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 123 G C 1.703 176.454 174.900 -0.249 0.000 1.141 123 G CA 1.035 45.959 45.100 -0.294 0.000 0.763 123 G HN 0.364 nan 8.290 nan 0.000 0.554 124 S N 1.175 116.743 115.700 -0.221 0.000 2.354 124 S HA -0.098 4.372 4.470 -0.001 0.000 0.219 124 S C 2.843 177.279 174.600 -0.273 0.000 1.035 124 S CA 1.513 59.598 58.200 -0.192 0.000 1.037 124 S CB -0.665 62.448 63.200 -0.144 0.000 0.956 124 S HN 0.621 nan 8.310 nan 0.000 0.428 125 A N 0.825 123.402 122.820 -0.406 0.000 1.908 125 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 125 A C 2.309 179.503 177.584 -0.650 0.000 1.181 125 A CA 2.046 53.709 52.037 -0.623 0.000 0.627 125 A CB -1.101 17.302 19.000 -0.996 0.000 0.818 125 A HN 0.447 nan 8.150 nan 0.000 0.445 126 S N -0.998 114.306 115.700 -0.661 0.000 2.399 126 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 126 S C 1.985 176.509 174.600 -0.127 0.000 1.022 126 S CA 1.606 59.638 58.200 -0.281 0.000 0.983 126 S CB -0.268 62.864 63.200 -0.113 0.000 0.803 126 S HN 0.699 nan 8.310 nan 0.000 0.480 127 Q N 0.067 119.775 119.800 -0.154 0.000 2.425 127 Q HA 0.164 4.504 4.340 -0.001 0.000 0.204 127 Q C 0.311 176.262 176.000 -0.082 0.000 0.933 127 Q CA 0.101 55.849 55.803 -0.092 0.000 0.939 127 Q CB 0.301 28.985 28.738 -0.089 0.000 1.044 127 Q HN 0.380 nan 8.270 nan 0.000 0.513 128 R N 0.693 121.125 120.500 -0.113 0.000 2.694 128 R HA 0.054 4.393 4.340 -0.001 0.000 0.268 128 R C 0.350 176.623 176.300 -0.045 0.000 1.061 128 R CA 0.555 56.604 56.100 -0.086 0.000 1.133 128 R CB 0.381 30.612 30.300 -0.115 0.000 1.020 128 R HN 0.231 nan 8.270 nan 0.000 0.475 129 Q N 0.086 119.870 119.800 -0.026 0.000 2.135 129 Q HA 0.128 4.468 4.340 -0.001 0.000 0.231 129 Q C -0.435 175.572 176.000 0.012 0.000 0.817 129 Q CA -0.065 55.736 55.803 -0.002 0.000 1.073 129 Q CB 1.610 30.346 28.738 -0.003 0.000 1.176 129 Q HN 0.566 nan 8.270 nan 0.000 0.478 130 T N -1.495 113.065 114.554 0.009 0.000 2.886 130 T HA 0.558 4.908 4.350 -0.001 0.000 0.330 130 T C -0.195 174.525 174.700 0.034 0.000 1.488 130 T CA 0.451 62.572 62.100 0.035 0.000 1.054 130 T CB 1.351 70.234 68.868 0.026 0.000 1.348 130 T HN 0.489 nan 8.240 nan 0.000 0.489 131 G N 1.582 110.445 108.800 0.105 0.000 2.698 131 G HA2 0.389 4.348 3.960 -0.001 0.000 0.233 131 G HA3 0.389 4.348 3.960 -0.001 0.000 0.233 131 G C -0.082 174.726 174.900 -0.152 0.000 1.352 131 G CA -0.170 44.989 45.100 0.100 0.000 0.879 131 G HN 1.833 nan 8.290 nan 0.000 0.567 132 A N -1.052 121.523 122.820 -0.409 0.000 2.413 132 A HA 0.939 5.258 4.320 -0.001 0.000 0.307 132 A C -0.009 177.372 177.584 -0.339 0.000 1.087 132 A CA 0.627 52.348 52.037 -0.527 0.000 0.750 132 A CB 1.824 20.260 19.000 -0.940 0.000 1.296 132 A HN 1.968 nan 8.150 nan 0.000 0.423 133 S N -0.089 115.417 115.700 -0.324 0.000 2.521 133 S HA 0.725 5.194 4.470 -0.001 0.000 0.295 133 S C -0.231 174.159 174.600 -0.350 0.000 1.098 133 S CA -0.423 57.575 58.200 -0.335 0.000 0.999 133 S CB 1.444 64.401 63.200 -0.406 0.000 1.034 133 S HN 1.651 nan 8.310 nan 0.000 0.483 134 V N -0.520 119.152 119.914 -0.402 0.000 3.126 134 V HA 0.836 4.956 4.120 -0.001 0.000 0.314 134 V C -1.454 174.250 176.094 -0.649 0.000 1.138 134 V CA -1.121 60.956 62.300 -0.372 0.000 1.034 134 V CB 1.152 32.922 31.823 -0.088 0.000 1.075 134 V HN 0.704 nan 8.190 nan 0.000 0.442 135 F N 0.454 120.332 119.950 -0.120 0.000 2.522 135 F HA 0.904 5.431 4.527 -0.000 0.000 0.324 135 F C 0.493 176.263 175.800 -0.051 0.000 1.077 135 F CA -0.310 57.634 58.000 -0.094 0.000 0.944 135 F CB 2.125 41.029 39.000 -0.160 0.000 1.175 135 F HN 0.897 nan 8.300 nan 0.000 0.468 136 A N 2.355 125.331 122.820 0.260 0.000 2.355 136 A HA 0.712 5.032 4.320 -0.001 0.000 0.317 136 A C -2.233 175.651 177.584 0.500 0.000 1.094 136 A CA -0.612 51.620 52.037 0.325 0.000 0.764 136 A CB 0.872 20.108 19.000 0.394 0.000 1.230 136 A HN 0.739 nan 8.150 nan 0.000 0.448 137 Y N 2.570 123.053 120.300 0.305 0.000 2.386 137 Y HA 0.343 4.893 4.550 -0.001 0.000 0.334 137 Y C -0.027 175.975 175.900 0.171 0.000 1.002 137 Y CA -0.566 57.700 58.100 0.278 0.000 1.068 137 Y CB 1.151 39.676 38.460 0.108 0.000 1.203 137 Y HN 0.835 nan 8.280 nan 0.000 0.443 138 H N 5.716 124.562 119.070 -0.372 0.000 2.964 138 H HA 0.445 5.001 4.556 -0.000 0.000 0.328 138 H C -0.766 174.360 175.328 -0.337 0.000 1.030 138 H CA 1.126 56.763 56.048 -0.686 0.000 1.445 138 H CB 0.491 29.848 29.762 -0.675 0.000 1.449 138 H HN 0.632 nan 8.280 nan 0.000 0.581 139 V N 3.148 122.933 119.914 -0.216 0.000 3.181 139 V HA 0.190 4.310 4.120 -0.001 0.000 0.308 139 V C 0.601 176.694 176.094 -0.001 0.000 1.214 139 V CA -0.981 61.348 62.300 0.049 0.000 1.053 139 V CB 1.633 33.558 31.823 0.171 0.000 1.069 139 V HN 0.597 nan 8.190 nan 0.000 0.441 140 L N 0.200 121.470 121.223 0.078 0.000 2.131 140 L HA 0.351 4.690 4.340 -0.001 0.000 0.206 140 L C 0.846 177.747 176.870 0.051 0.000 1.087 140 L CA 1.856 56.732 54.840 0.060 0.000 0.767 140 L CB -0.222 41.875 42.059 0.063 0.000 0.917 140 L HN 0.860 nan 8.230 nan 0.000 0.441 141 D N 0.232 120.689 120.400 0.094 0.000 2.517 141 D HA 0.211 4.851 4.640 -0.001 0.000 0.301 141 D C -1.774 174.628 176.300 0.169 0.000 1.202 141 D CA -1.205 52.852 54.000 0.095 0.000 0.910 141 D CB 0.820 41.661 40.800 0.068 0.000 1.021 141 D HN 0.199 nan 8.370 nan 0.000 0.499 142 P HA -0.210 nan 4.420 nan 0.000 0.217 142 P C 1.402 178.808 177.300 0.176 0.000 1.148 142 P CA 1.093 64.320 63.100 0.211 0.000 0.828 142 P CB 0.374 32.130 31.700 0.092 0.000 0.783 143 E N 1.137 121.385 120.200 0.079 0.000 2.284 143 E HA -0.223 4.127 4.350 -0.001 0.000 0.200 143 E C 1.716 178.302 176.600 -0.023 0.000 1.008 143 E CA 1.199 57.618 56.400 0.031 0.000 0.829 143 E CB -0.922 28.782 29.700 0.008 0.000 0.744 143 E HN 0.340 nan 8.360 nan 0.000 0.491 144 R N -0.708 119.721 120.500 -0.118 0.000 2.297 144 R HA 0.146 4.485 4.340 -0.001 0.000 0.197 144 R C 0.098 176.076 176.300 -0.536 0.000 0.943 144 R CA 0.290 56.159 56.100 -0.384 0.000 1.038 144 R CB 0.224 30.148 30.300 -0.626 0.000 0.957 144 R HN 0.202 nan 8.270 nan 0.000 0.484 145 Y N -1.576 118.786 120.300 0.103 0.000 2.665 145 Y HA 0.437 4.986 4.550 -0.001 0.000 0.336 145 Y C 0.841 176.819 175.900 0.130 0.000 1.085 145 Y CA -1.396 56.794 58.100 0.150 0.000 1.096 145 Y CB 0.723 39.321 38.460 0.230 0.000 1.301 145 Y HN -0.139 nan 8.280 nan 0.000 0.493 146 G N 0.636 109.646 108.800 0.350 0.000 2.365 146 G HA2 0.423 4.383 3.960 -0.001 0.000 0.249 146 G HA3 0.423 4.383 3.960 -0.001 0.000 0.249 146 G C -1.153 173.875 174.900 0.214 0.000 1.288 146 G CA -0.120 45.118 45.100 0.230 0.000 0.887 146 G HN 0.332 nan 8.290 nan 0.000 0.524 147 V N 2.878 122.880 119.914 0.146 0.000 2.604 147 V HA 0.522 4.642 4.120 -0.001 0.000 0.305 147 V C -0.079 176.047 176.094 0.053 0.000 1.043 147 V CA -0.849 61.524 62.300 0.121 0.000 0.888 147 V CB 1.697 33.583 31.823 0.105 0.000 0.995 147 V HN 0.632 nan 8.190 nan 0.000 0.429 148 V N 4.460 124.382 119.914 0.014 0.000 2.555 148 V HA 0.643 4.762 4.120 -0.001 0.000 0.302 148 V C -0.369 175.551 176.094 -0.290 0.000 1.038 148 V CA -0.231 61.976 62.300 -0.155 0.000 0.887 148 V CB 1.768 33.442 31.823 -0.249 0.000 0.991 148 V HN 1.049 nan 8.190 nan 0.000 0.434 149 E N 4.974 124.977 120.200 -0.327 0.000 2.191 149 E HA 0.540 4.889 4.350 -0.001 0.000 0.274 149 E C -1.677 174.676 176.600 -0.412 0.000 0.948 149 E CA -0.584 55.671 56.400 -0.243 0.000 0.802 149 E CB 1.476 31.132 29.700 -0.074 0.000 1.137 149 E HN 0.617 nan 8.360 nan 0.000 0.397 150 F N 1.970 121.928 119.950 0.013 0.000 2.523 150 F HA 0.268 4.795 4.527 -0.000 0.000 0.329 150 F C 0.537 176.337 175.800 0.001 0.000 1.061 150 F CA -0.824 57.167 58.000 -0.015 0.000 0.967 150 F CB 1.058 40.021 39.000 -0.061 0.000 1.218 150 F HN 0.483 nan 8.300 nan 0.000 0.480 151 D N -0.073 120.444 120.400 0.196 0.000 2.506 151 D HA 0.174 4.814 4.640 -0.001 0.000 0.272 151 D C 0.503 176.863 176.300 0.099 0.000 1.214 151 D CA -0.428 53.641 54.000 0.116 0.000 1.067 151 D CB 0.329 41.173 40.800 0.074 0.000 1.117 151 D HN 0.384 nan 8.370 nan 0.000 0.578 152 Q N -0.920 118.917 119.800 0.062 0.000 2.364 152 Q HA 0.162 4.502 4.340 -0.001 0.000 0.209 152 Q C 1.740 177.753 176.000 0.023 0.000 0.977 152 Q CA 1.503 57.330 55.803 0.040 0.000 0.885 152 Q CB -0.356 28.401 28.738 0.031 0.000 0.941 152 Q HN 0.698 nan 8.270 nan 0.000 0.464 153 G N -1.455 107.363 108.800 0.030 0.000 3.088 153 G HA2 0.358 4.318 3.960 -0.001 0.000 0.217 153 G HA3 0.358 4.318 3.960 -0.001 0.000 0.217 153 G C 0.843 175.745 174.900 0.003 0.000 1.159 153 G CA 0.091 45.199 45.100 0.014 0.000 0.760 153 G HN 0.434 nan 8.290 nan 0.000 0.550 154 G N 0.111 108.914 108.800 0.006 0.000 2.176 154 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.253 154 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.253 154 G C 0.384 175.331 174.900 0.078 0.000 0.979 154 G CA 0.591 45.656 45.100 -0.059 0.000 0.641 154 G HN 0.843 nan 8.290 nan 0.000 0.530 155 K N 0.687 121.171 120.400 0.140 0.000 2.143 155 K HA 0.748 5.067 4.320 -0.001 0.000 0.272 155 K C 0.631 177.361 176.600 0.217 0.000 1.001 155 K CA -0.041 56.343 56.287 0.162 0.000 0.915 155 K CB 1.074 33.621 32.500 0.080 0.000 1.047 155 K HN 0.701 nan 8.250 nan 0.000 0.458 156 A N 4.826 127.731 122.820 0.141 0.000 2.450 156 A HA 0.285 4.605 4.320 -0.001 0.000 0.255 156 A C 0.725 178.277 177.584 -0.054 0.000 1.096 156 A CA -0.487 51.508 52.037 -0.070 0.000 0.778 156 A CB -0.463 18.464 19.000 -0.122 0.000 1.031 156 A HN 0.930 nan 8.150 nan 0.000 0.494 157 I N -0.104 120.411 120.570 -0.092 0.000 4.442 157 I HA 0.327 4.497 4.170 -0.001 0.000 0.331 157 I C 0.132 176.220 176.117 -0.050 0.000 1.364 157 I CA 0.299 61.573 61.300 -0.043 0.000 1.207 157 I CB -0.152 37.841 38.000 -0.011 0.000 1.298 157 I HN 0.555 nan 8.210 nan 0.000 0.463 158 S N 0.815 116.463 115.700 -0.086 0.000 2.615 158 S HA 0.732 5.202 4.470 -0.001 0.000 0.268 158 S C -1.397 173.164 174.600 -0.065 0.000 1.146 158 S CA -0.759 57.408 58.200 -0.055 0.000 0.818 158 S CB 2.114 65.296 63.200 -0.031 0.000 1.111 158 S HN 0.219 nan 8.310 nan 0.000 0.465 159 L N 0.845 122.054 121.223 -0.023 0.000 2.470 159 L HA 0.608 4.947 4.340 -0.001 0.000 0.268 159 L C -1.066 175.816 176.870 0.021 0.000 0.964 159 L CA -0.367 54.472 54.840 -0.002 0.000 0.839 159 L CB 2.168 44.238 42.059 0.018 0.000 1.276 159 L HN 0.829 nan 8.230 nan 0.000 0.403 160 E N 1.827 122.048 120.200 0.035 0.000 2.248 160 E HA 0.342 4.691 4.350 -0.001 0.000 0.267 160 E C -1.316 175.323 176.600 0.064 0.000 0.877 160 E CA -0.884 55.541 56.400 0.042 0.000 0.759 160 E CB 3.127 32.847 29.700 0.035 0.000 1.182 160 E HN 0.342 nan 8.360 nan 0.000 0.418 161 E N 2.467 122.704 120.200 0.062 0.000 2.229 161 E HA 0.096 4.446 4.350 -0.001 0.000 0.283 161 E C -0.985 175.652 176.600 0.061 0.000 1.030 161 E CA -0.301 56.145 56.400 0.077 0.000 0.836 161 E CB 0.414 30.155 29.700 0.067 0.000 1.068 161 E HN 0.383 nan 8.360 nan 0.000 0.401 162 K N 3.669 124.111 120.400 0.069 0.000 3.490 162 K HA -0.150 4.170 4.320 -0.001 0.000 0.273 162 K C -2.199 174.418 176.600 0.029 0.000 0.916 162 K CA 0.583 56.892 56.287 0.036 0.000 0.718 162 K CB -1.204 31.303 32.500 0.011 0.000 1.477 162 K HN 0.542 nan 8.250 nan 0.000 0.452 163 P HA -0.017 nan 4.420 nan 0.000 0.275 163 P C 0.965 178.279 177.300 0.022 0.000 1.227 163 P CA -0.182 62.936 63.100 0.030 0.000 0.781 163 P CB 0.771 32.493 31.700 0.036 0.000 0.906 164 L N 1.005 122.238 121.223 0.016 0.000 2.141 164 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 164 L C 0.933 177.813 176.870 0.017 0.000 1.094 164 L CA 1.614 56.461 54.840 0.013 0.000 0.763 164 L CB -0.440 41.625 42.059 0.010 0.000 0.908 164 L HN 0.465 nan 8.230 nan 0.000 0.437 165 E N 0.261 120.473 120.200 0.020 0.000 2.795 165 E HA 0.266 4.616 4.350 -0.001 0.000 0.226 165 E C -2.299 174.319 176.600 0.028 0.000 1.088 165 E CA -1.842 54.572 56.400 0.023 0.000 0.812 165 E CB 1.065 30.777 29.700 0.020 0.000 1.328 165 E HN 0.052 nan 8.360 nan 0.000 0.410 166 P HA -0.005 nan 4.420 nan 0.000 0.265 166 P C 0.158 177.483 177.300 0.041 0.000 1.193 166 P CA 0.034 63.159 63.100 0.041 0.000 0.765 166 P CB 0.822 32.548 31.700 0.043 0.000 0.823 167 K N 0.472 120.899 120.400 0.044 0.000 2.418 167 K HA 0.088 4.408 4.320 -0.001 0.000 0.195 167 K C 0.865 177.509 176.600 0.073 0.000 1.035 167 K CA 0.431 56.747 56.287 0.049 0.000 1.003 167 K CB 0.128 32.650 32.500 0.038 0.000 0.793 167 K HN 0.621 nan 8.250 nan 0.000 0.494 168 S N -1.173 114.576 115.700 0.082 0.000 2.752 168 S HA 0.283 4.753 4.470 -0.001 0.000 0.284 168 S C -0.392 174.232 174.600 0.039 0.000 1.189 168 S CA -1.029 57.240 58.200 0.116 0.000 0.835 168 S CB 0.871 64.219 63.200 0.247 0.000 1.192 168 S HN -0.072 nan 8.310 nan 0.000 0.506 169 N N -0.239 118.419 118.700 -0.070 0.000 2.235 169 N HA 0.212 4.951 4.740 -0.001 0.000 0.209 169 N C -1.332 173.869 175.510 -0.516 0.000 1.122 169 N CA 0.186 53.018 53.050 -0.365 0.000 0.845 169 N CB -0.066 37.972 38.487 -0.749 0.000 1.004 169 N HN 0.532 nan 8.380 nan 0.000 0.499 170 Y N 1.113 121.409 120.300 -0.007 0.000 2.425 170 Y HA 0.421 4.971 4.550 -0.001 0.000 0.347 170 Y C 0.680 176.640 175.900 0.101 0.000 0.976 170 Y CA -0.757 57.400 58.100 0.096 0.000 1.190 170 Y CB 0.823 39.447 38.460 0.275 0.000 1.136 170 Y HN -0.061 nan 8.280 nan 0.000 0.517 171 A N 3.146 126.081 122.820 0.191 0.000 2.279 171 A HA 0.709 5.028 4.320 -0.001 0.000 0.303 171 A C -0.774 176.868 177.584 0.096 0.000 1.108 171 A CA -0.669 51.466 52.037 0.163 0.000 0.830 171 A CB 0.628 19.691 19.000 0.104 0.000 1.106 171 A HN 0.506 nan 8.150 nan 0.000 0.493 172 V N 2.129 122.089 119.914 0.077 0.000 2.407 172 V HA 0.411 4.531 4.120 -0.001 0.000 0.278 172 V C 0.955 176.960 176.094 -0.148 0.000 1.037 172 V CA 0.001 62.311 62.300 0.015 0.000 0.900 172 V CB 1.040 32.941 31.823 0.129 0.000 0.983 172 V HN 1.125 nan 8.190 nan 0.000 0.459 173 T N 1.614 115.906 114.554 -0.437 0.000 2.788 173 T HA 0.384 4.734 4.350 -0.001 0.000 0.280 173 T C 0.963 175.464 174.700 -0.332 0.000 0.984 173 T CA 0.037 61.687 62.100 -0.751 0.000 0.972 173 T CB 1.311 69.351 68.868 -1.380 0.000 1.039 173 T HN 0.836 nan 8.240 nan 0.000 0.530 174 G N 0.427 109.200 108.800 -0.045 0.000 3.581 174 G HA2 0.444 4.403 3.960 -0.001 0.000 0.255 174 G HA3 0.444 4.403 3.960 -0.001 0.000 0.255 174 G C -0.544 174.265 174.900 -0.152 0.000 1.121 174 G CA -0.339 44.763 45.100 0.004 0.000 1.739 174 G HN 0.666 nan 8.290 nan 0.000 0.646 175 L N 0.451 121.333 121.223 -0.568 0.000 2.406 175 L HA 0.724 5.064 4.340 -0.001 0.000 0.272 175 L C -1.839 174.638 176.870 -0.656 0.000 0.980 175 L CA -1.630 52.982 54.840 -0.381 0.000 0.831 175 L CB 1.224 43.166 42.059 -0.194 0.000 1.253 175 L HN 0.161 nan 8.230 nan 0.000 0.406 176 Y N 4.536 124.755 120.300 -0.135 0.000 2.421 176 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 176 Y C -0.967 174.588 175.900 -0.576 0.000 0.996 176 Y CA -0.727 57.215 58.100 -0.263 0.000 1.046 176 Y CB 1.775 40.148 38.460 -0.144 0.000 1.226 176 Y HN 0.378 nan 8.280 nan 0.000 0.445 177 F N 2.589 122.292 119.950 -0.413 0.000 2.436 177 F HA 0.621 5.148 4.527 -0.001 0.000 0.340 177 F C -0.766 174.656 175.800 -0.630 0.000 1.113 177 F CA -1.255 56.532 58.000 -0.355 0.000 1.022 177 F CB 1.035 39.903 39.000 -0.221 0.000 1.128 177 F HN 0.357 nan 8.300 nan 0.000 0.466 178 Y N 0.857 121.207 120.300 0.083 0.000 2.524 178 Y HA 0.315 4.865 4.550 -0.000 0.000 0.347 178 Y C -0.154 175.761 175.900 0.025 0.000 1.005 178 Y CA -1.423 56.653 58.100 -0.040 0.000 1.025 178 Y CB 1.657 40.067 38.460 -0.083 0.000 1.275 178 Y HN 0.611 nan 8.280 nan 0.000 0.460 179 D N -0.314 120.207 120.400 0.201 0.000 2.453 179 D HA 0.070 4.709 4.640 -0.001 0.000 0.282 179 D C 0.317 176.704 176.300 0.146 0.000 1.222 179 D CA -0.221 53.870 54.000 0.153 0.000 1.079 179 D CB 0.387 41.271 40.800 0.140 0.000 1.128 179 D HN 0.623 nan 8.370 nan 0.000 0.568 180 Q N -1.304 118.554 119.800 0.097 0.000 2.444 180 Q HA -0.005 4.334 4.340 -0.001 0.000 0.206 180 Q C 1.493 177.511 176.000 0.030 0.000 0.948 180 Q CA 0.415 56.251 55.803 0.056 0.000 0.946 180 Q CB -0.000 28.757 28.738 0.032 0.000 1.027 180 Q HN 0.479 nan 8.270 nan 0.000 0.513 181 Q N -0.350 119.481 119.800 0.052 0.000 2.451 181 Q HA -0.020 4.319 4.340 -0.001 0.000 0.206 181 Q C 1.962 177.893 176.000 -0.115 0.000 0.947 181 Q CA 0.305 56.083 55.803 -0.042 0.000 0.937 181 Q CB 0.197 28.870 28.738 -0.108 0.000 1.025 181 Q HN 0.173 nan 8.270 nan 0.000 0.511 182 V N 0.103 119.956 119.914 -0.101 0.000 2.270 182 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 182 V C 2.058 177.950 176.094 -0.336 0.000 1.043 182 V CA 1.487 63.577 62.300 -0.349 0.000 1.014 182 V CB -0.159 31.207 31.823 -0.760 0.000 0.645 182 V HN 0.205 nan 8.190 nan 0.000 0.447 183 V N 0.721 120.523 119.914 -0.186 0.000 2.231 183 V HA -0.325 3.794 4.120 -0.001 0.000 0.250 183 V C 2.405 178.454 176.094 -0.075 0.000 1.058 183 V CA 2.713 64.972 62.300 -0.068 0.000 1.022 183 V CB -0.912 30.916 31.823 0.009 0.000 0.640 183 V HN 0.628 nan 8.190 nan 0.000 0.445 184 D N -0.389 119.963 120.400 -0.079 0.000 2.123 184 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 184 D C 2.041 178.278 176.300 -0.105 0.000 0.992 184 D CA 1.446 55.400 54.000 -0.076 0.000 0.833 184 D CB -0.290 40.466 40.800 -0.074 0.000 0.954 184 D HN 0.437 nan 8.370 nan 0.000 0.455 185 I N 1.199 121.672 120.570 -0.161 0.000 2.208 185 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 185 I C 2.447 178.480 176.117 -0.139 0.000 1.097 185 I CA 1.178 62.369 61.300 -0.181 0.000 1.363 185 I CB -0.145 37.692 38.000 -0.271 0.000 1.051 185 I HN -0.067 nan 8.210 nan 0.000 0.413 186 A N 0.470 123.204 122.820 -0.143 0.000 1.972 186 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 186 A C 2.323 179.886 177.584 -0.034 0.000 1.169 186 A CA 1.293 53.285 52.037 -0.075 0.000 0.635 186 A CB -0.540 18.445 19.000 -0.025 0.000 0.810 186 A HN 0.329 nan 8.150 nan 0.000 0.446 187 R N -0.217 120.262 120.500 -0.035 0.000 2.193 187 R HA -0.082 4.257 4.340 -0.001 0.000 0.229 187 R C 0.160 176.445 176.300 -0.026 0.000 1.110 187 R CA 1.215 57.303 56.100 -0.020 0.000 0.988 187 R CB -0.110 30.178 30.300 -0.020 0.000 0.871 187 R HN 0.437 nan 8.270 nan 0.000 0.458 188 D N 0.068 120.445 120.400 -0.040 0.000 2.368 188 D HA 0.094 4.734 4.640 -0.001 0.000 0.218 188 D C 0.143 176.425 176.300 -0.031 0.000 1.112 188 D CA 0.179 54.158 54.000 -0.036 0.000 0.834 188 D CB 0.277 41.049 40.800 -0.046 0.000 0.953 188 D HN 0.114 nan 8.370 nan 0.000 0.505 189 L N 0.692 121.899 121.223 -0.027 0.000 2.418 189 L HA 0.259 4.598 4.340 -0.001 0.000 0.265 189 L C 0.732 177.596 176.870 -0.011 0.000 1.143 189 L CA -0.295 54.533 54.840 -0.021 0.000 0.809 189 L CB 0.812 42.861 42.059 -0.017 0.000 1.124 189 L HN -0.370 nan 8.230 nan 0.000 0.456 190 K N 1.727 122.121 120.400 -0.009 0.000 2.259 190 K HA 0.500 4.820 4.320 -0.001 0.000 0.249 190 K C -2.431 174.168 176.600 -0.000 0.000 0.942 190 K CA -2.051 54.234 56.287 -0.004 0.000 0.816 190 K CB 1.520 34.017 32.500 -0.005 0.000 1.155 190 K HN 0.186 nan 8.250 nan 0.000 0.428 191 P HA -0.024 nan 4.420 nan 0.000 0.267 191 P C 0.055 177.358 177.300 0.005 0.000 1.200 191 P CA 0.076 63.179 63.100 0.005 0.000 0.772 191 P CB 0.479 32.182 31.700 0.005 0.000 0.855 192 S N 3.226 118.930 115.700 0.007 0.000 2.641 192 S HA 0.262 4.732 4.470 -0.001 0.000 0.261 192 S C -1.604 173.000 174.600 0.007 0.000 1.257 192 S CA -0.796 57.409 58.200 0.008 0.000 0.983 192 S CB -0.288 62.919 63.200 0.012 0.000 0.990 192 S HN 0.224 nan 8.310 nan 0.000 0.572 193 P HA -0.075 nan 4.420 nan 0.000 0.215 193 P C 1.549 178.853 177.300 0.006 0.000 1.157 193 P CA 1.101 64.204 63.100 0.006 0.000 0.868 193 P CB -0.109 31.595 31.700 0.006 0.000 0.788 194 R N -0.067 120.438 120.500 0.007 0.000 2.388 194 R HA -0.109 4.230 4.340 -0.001 0.000 0.233 194 R C 0.825 177.129 176.300 0.007 0.000 1.156 194 R CA 1.143 57.248 56.100 0.007 0.000 1.036 194 R CB -1.206 29.100 30.300 0.009 0.000 0.847 194 R HN 0.274 nan 8.270 nan 0.000 0.483 195 G N 0.518 109.323 108.800 0.008 0.000 2.225 195 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 195 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 195 G C -0.627 174.278 174.900 0.009 0.000 1.060 195 G CA 0.548 45.652 45.100 0.007 0.000 0.833 195 G HN 0.536 nan 8.290 nan 0.000 0.498 196 E N -1.119 119.087 120.200 0.011 0.000 2.369 196 E HA 0.565 4.915 4.350 -0.001 0.000 0.270 196 E C -0.169 176.439 176.600 0.013 0.000 0.909 196 E CA -1.174 55.234 56.400 0.013 0.000 0.775 196 E CB 1.695 31.404 29.700 0.016 0.000 1.270 196 E HN 0.154 nan 8.360 nan 0.000 0.445 197 L N 2.597 123.828 121.223 0.014 0.000 2.283 197 L HA 0.180 4.520 4.340 -0.001 0.000 0.287 197 L C 0.112 176.994 176.870 0.020 0.000 1.073 197 L CA -0.341 54.509 54.840 0.015 0.000 0.822 197 L CB 0.131 42.201 42.059 0.018 0.000 1.186 197 L HN 0.254 nan 8.230 nan 0.000 0.436 198 E N 3.223 123.433 120.200 0.018 0.000 2.229 198 E HA 0.051 4.400 4.350 -0.001 0.000 0.283 198 E C 0.890 177.497 176.600 0.012 0.000 1.030 198 E CA -0.453 55.960 56.400 0.022 0.000 0.836 198 E CB 2.303 32.019 29.700 0.026 0.000 1.068 198 E HN 0.457 nan 8.360 nan 0.000 0.401 199 I N 3.217 123.787 120.570 -0.001 0.000 2.248 199 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 199 I C 1.885 177.994 176.117 -0.014 0.000 1.107 199 I CA 1.805 63.071 61.300 -0.057 0.000 1.373 199 I CB -0.230 37.644 38.000 -0.210 0.000 1.055 199 I HN 0.489 nan 8.210 nan 0.000 0.418 200 T N 0.225 114.799 114.554 0.033 0.000 2.720 200 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 200 T C 1.566 176.296 174.700 0.050 0.000 1.037 200 T CA 1.715 63.854 62.100 0.065 0.000 1.144 200 T CB -0.351 68.563 68.868 0.076 0.000 0.864 200 T HN 0.375 nan 8.240 nan 0.000 0.444 201 D N 0.728 121.145 120.400 0.029 0.000 2.117 201 D HA -0.049 4.590 4.640 -0.001 0.000 0.197 201 D C 2.278 178.584 176.300 0.010 0.000 0.987 201 D CA 0.591 54.600 54.000 0.015 0.000 0.829 201 D CB -0.583 40.219 40.800 0.002 0.000 0.961 201 D HN 0.197 nan 8.370 nan 0.000 0.460 202 V N 1.796 121.708 119.914 -0.004 0.000 2.332 202 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 202 V C 1.994 178.166 176.094 0.130 0.000 1.055 202 V CA 1.574 63.864 62.300 -0.017 0.000 1.038 202 V CB -0.463 31.287 31.823 -0.122 0.000 0.651 202 V HN 0.175 nan 8.190 nan 0.000 0.450 203 N N -0.125 118.665 118.700 0.150 0.000 2.244 203 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 203 N C 1.954 177.568 175.510 0.174 0.000 1.016 203 N CA 1.109 54.289 53.050 0.218 0.000 0.866 203 N CB -0.417 38.177 38.487 0.178 0.000 0.980 203 N HN 0.442 nan 8.380 nan 0.000 0.430 204 R N 0.759 121.321 120.500 0.102 0.000 2.090 204 R HA 0.067 4.407 4.340 -0.001 0.000 0.228 204 R C 1.934 178.263 176.300 0.049 0.000 1.110 204 R CA 0.957 57.096 56.100 0.064 0.000 0.973 204 R CB -0.079 30.242 30.300 0.036 0.000 0.869 204 R HN 0.147 nan 8.270 nan 0.000 0.440 205 A N 0.207 123.045 122.820 0.030 0.000 1.883 205 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 205 A C 1.888 179.451 177.584 -0.034 0.000 1.186 205 A CA 1.334 53.346 52.037 -0.041 0.000 0.624 205 A CB -0.919 18.007 19.000 -0.122 0.000 0.822 205 A HN 0.465 nan 8.150 nan 0.000 0.444 206 Y N -1.043 119.254 120.300 -0.005 0.000 2.274 206 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 206 Y C 2.230 178.132 175.900 0.004 0.000 1.145 206 Y CA 1.292 59.397 58.100 0.008 0.000 1.203 206 Y CB -0.217 38.270 38.460 0.045 0.000 0.984 206 Y HN 0.375 nan 8.280 nan 0.000 0.533 207 L N 0.479 121.794 121.223 0.155 0.000 2.005 207 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 207 L C 1.967 178.864 176.870 0.044 0.000 1.072 207 L CA 1.877 56.766 54.840 0.081 0.000 0.744 207 L CB -0.715 41.375 42.059 0.052 0.000 0.895 207 L HN 0.131 nan 8.230 nan 0.000 0.433 208 E N -0.589 119.626 120.200 0.025 0.000 2.273 208 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 208 E C 1.819 178.419 176.600 -0.001 0.000 1.002 208 E CA 1.120 57.522 56.400 0.004 0.000 0.828 208 E CB -0.083 29.611 29.700 -0.009 0.000 0.747 208 E HN 0.475 nan 8.360 nan 0.000 0.491 209 R N -0.792 119.710 120.500 0.002 0.000 2.334 209 R HA 0.115 4.454 4.340 -0.001 0.000 0.220 209 R C 0.958 177.270 176.300 0.021 0.000 0.917 209 R CA 0.436 56.535 56.100 -0.001 0.000 1.073 209 R CB 0.645 30.932 30.300 -0.023 0.000 1.056 209 R HN 0.183 nan 8.270 nan 0.000 0.506 210 G N 1.344 110.163 108.800 0.033 0.000 2.160 210 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 210 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 210 G C 0.399 175.329 174.900 0.050 0.000 1.008 210 G CA 0.205 45.325 45.100 0.033 0.000 0.724 210 G HN 0.449 nan 8.290 nan 0.000 0.514 211 Q N -1.303 118.553 119.800 0.093 0.000 2.135 211 Q HA 0.431 4.771 4.340 -0.001 0.000 0.231 211 Q C 0.175 176.247 176.000 0.120 0.000 0.817 211 Q CA -0.429 55.450 55.803 0.126 0.000 1.073 211 Q CB 0.923 29.787 28.738 0.210 0.000 1.176 211 Q HN 0.432 nan 8.270 nan 0.000 0.478 212 L N 0.648 121.918 121.223 0.078 0.000 2.272 212 L HA 0.443 4.783 4.340 -0.001 0.000 0.289 212 L C -0.633 176.215 176.870 -0.037 0.000 1.032 212 L CA -0.036 54.812 54.840 0.014 0.000 0.810 212 L CB 1.831 43.919 42.059 0.047 0.000 1.205 212 L HN -0.168 nan 8.230 nan 0.000 0.422 213 S N 4.154 119.794 115.700 -0.100 0.000 2.442 213 S HA 0.705 5.175 4.470 -0.001 0.000 0.297 213 S C -0.877 173.627 174.600 -0.160 0.000 1.131 213 S CA -0.546 57.584 58.200 -0.117 0.000 1.092 213 S CB 0.791 63.900 63.200 -0.151 0.000 0.998 213 S HN 0.468 nan 8.310 nan 0.000 0.478 214 V N 6.283 126.140 119.914 -0.096 0.000 2.349 214 V HA 0.432 4.552 4.120 -0.001 0.000 0.284 214 V C -0.425 175.639 176.094 -0.050 0.000 1.014 214 V CA -0.749 61.507 62.300 -0.074 0.000 0.826 214 V CB 1.390 33.242 31.823 0.049 0.000 1.009 214 V HN 0.793 nan 8.190 nan 0.000 0.431 215 E N 4.075 124.176 120.200 -0.165 0.000 2.231 215 E HA 0.477 4.826 4.350 -0.001 0.000 0.277 215 E C -0.232 176.420 176.600 0.086 0.000 0.999 215 E CA -0.673 55.690 56.400 -0.062 0.000 0.827 215 E CB 2.416 32.067 29.700 -0.081 0.000 1.101 215 E HN 0.296 nan 8.360 nan 0.000 0.393 219 R N -0.470 120.085 120.500 0.092 0.000 2.328 219 R HA 0.059 4.398 4.340 -0.001 0.000 0.207 219 R C 1.690 178.046 176.300 0.093 0.000 1.056 219 R CA 1.328 57.440 56.100 0.019 0.000 1.016 219 R CB -0.071 30.190 30.300 -0.064 0.000 0.872 219 R HN 0.611 nan 8.270 nan 0.000 0.471 220 G N 0.074 108.907 108.800 0.056 0.000 2.650 220 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.214 220 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.214 220 G C -0.108 174.756 174.900 -0.061 0.000 1.136 220 G CA -0.026 45.055 45.100 -0.032 0.000 0.789 220 G HN 0.241 nan 8.290 nan 0.000 0.536 221 Y N -0.406 120.030 120.300 0.227 0.000 2.458 221 Y HA 0.587 5.136 4.550 -0.000 0.000 0.322 221 Y C 0.409 176.508 175.900 0.331 0.000 1.259 221 Y CA -0.772 57.458 58.100 0.216 0.000 1.302 221 Y CB 1.665 40.238 38.460 0.188 0.000 1.314 221 Y HN 0.062 nan 8.280 nan 0.000 0.509 222 A N 1.104 124.179 122.820 0.425 0.000 2.319 222 A HA 0.494 4.814 4.320 -0.001 0.000 0.310 222 A C -2.194 175.399 177.584 0.016 0.000 1.152 222 A CA -0.445 51.726 52.037 0.223 0.000 0.783 222 A CB 0.254 19.327 19.000 0.122 0.000 1.184 222 A HN 0.733 nan 8.150 nan 0.000 0.474 223 W N 4.778 125.805 121.300 -0.455 0.000 2.424 223 W HA 0.669 5.329 4.660 -0.001 0.000 0.318 223 W C -2.019 174.194 176.519 -0.509 0.000 1.016 223 W CA -0.921 56.001 57.345 -0.704 0.000 1.268 223 W CB 0.948 29.711 29.460 -1.162 0.000 1.297 223 W HN 0.559 nan 8.180 nan 0.000 0.428 224 L N 6.081 126.810 121.223 -0.822 0.000 2.354 224 L HA 0.476 4.815 4.340 -0.001 0.000 0.269 224 L C -0.422 175.948 176.870 -0.833 0.000 1.005 224 L CA -1.092 53.283 54.840 -0.775 0.000 0.819 224 L CB 2.062 43.800 42.059 -0.535 0.000 1.311 224 L HN 0.463 nan 8.230 nan 0.000 0.423 225 D N -1.133 118.855 120.400 -0.686 0.000 2.252 225 D HA 0.337 4.977 4.640 -0.001 0.000 0.245 225 D C 0.109 176.240 176.300 -0.282 0.000 1.009 225 D CA -0.560 53.169 54.000 -0.451 0.000 0.870 225 D CB 1.934 42.519 40.800 -0.358 0.000 1.251 225 D HN 0.495 nan 8.370 nan 0.000 0.460 226 T N -1.026 113.406 114.554 -0.202 0.000 3.242 226 T HA 0.427 4.776 4.350 -0.001 0.000 0.253 226 T C 1.240 175.874 174.700 -0.111 0.000 0.946 226 T CA -0.329 61.679 62.100 -0.154 0.000 0.944 226 T CB -0.062 68.718 68.868 -0.145 0.000 1.122 226 T HN 0.490 nan 8.240 nan 0.000 0.546 227 G N 1.600 110.329 108.800 -0.117 0.000 2.551 227 G HA2 0.208 4.168 3.960 -0.001 0.000 0.216 227 G HA3 0.208 4.168 3.960 -0.001 0.000 0.216 227 G C 0.770 175.582 174.900 -0.147 0.000 1.137 227 G CA 0.584 45.619 45.100 -0.107 0.000 0.798 227 G HN 0.745 nan 8.290 nan 0.000 0.536 228 T N -3.701 110.758 114.554 -0.157 0.000 2.950 228 T HA 0.397 4.746 4.350 -0.001 0.000 0.288 228 T C 1.100 175.698 174.700 -0.169 0.000 1.035 228 T CA -0.642 61.325 62.100 -0.222 0.000 1.028 228 T CB 1.528 70.301 68.868 -0.160 0.000 1.109 228 T HN 0.106 nan 8.240 nan 0.000 0.514 229 H N 1.014 120.065 119.070 -0.031 0.000 2.319 229 H HA -0.106 4.450 4.556 -0.001 0.000 0.297 229 H C 1.607 176.917 175.328 -0.030 0.000 1.097 229 H CA 2.194 58.228 56.048 -0.024 0.000 1.285 229 H CB -0.381 29.372 29.762 -0.014 0.000 1.368 229 H HN 0.679 nan 8.280 nan 0.000 0.495 230 D N 0.323 120.773 120.400 0.084 0.000 2.092 230 D HA -0.130 4.509 4.640 -0.001 0.000 0.193 230 D C 2.416 178.709 176.300 -0.012 0.000 0.994 230 D CA 1.899 55.917 54.000 0.030 0.000 0.828 230 D CB -0.419 40.386 40.800 0.009 0.000 0.963 230 D HN 0.444 nan 8.370 nan 0.000 0.450 231 S N 0.555 116.226 115.700 -0.048 0.000 2.383 231 S HA -0.132 4.338 4.470 -0.001 0.000 0.227 231 S C 2.022 176.570 174.600 -0.087 0.000 1.026 231 S CA 0.507 58.655 58.200 -0.087 0.000 0.981 231 S CB -0.556 62.570 63.200 -0.124 0.000 0.818 231 S HN 0.168 nan 8.310 nan 0.000 0.472 232 L N 1.207 122.394 121.223 -0.060 0.000 2.012 232 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 232 L C 2.276 179.131 176.870 -0.026 0.000 1.073 232 L CA 1.675 56.487 54.840 -0.046 0.000 0.748 232 L CB -1.221 40.835 42.059 -0.005 0.000 0.891 232 L HN 0.419 nan 8.230 nan 0.000 0.431 233 L N -0.370 120.851 121.223 -0.002 0.000 2.093 233 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 233 L C 2.431 179.297 176.870 -0.007 0.000 1.085 233 L CA 1.685 56.529 54.840 0.007 0.000 0.755 233 L CB -0.682 41.387 42.059 0.017 0.000 0.904 233 L HN 0.408 nan 8.230 nan 0.000 0.435 234 E N -0.797 119.388 120.200 -0.025 0.000 2.106 234 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 234 E C 2.141 178.727 176.600 -0.023 0.000 0.984 234 E CA 1.009 57.394 56.400 -0.026 0.000 0.806 234 E CB -0.187 29.484 29.700 -0.049 0.000 0.750 234 E HN 0.641 nan 8.360 nan 0.000 0.458 235 A N 0.907 123.686 122.820 -0.068 0.000 1.930 235 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 235 A C 2.385 179.960 177.584 -0.015 0.000 1.175 235 A CA 1.504 53.489 52.037 -0.087 0.000 0.627 235 A CB -0.951 17.944 19.000 -0.175 0.000 0.815 235 A HN 0.361 nan 8.150 nan 0.000 0.443 236 G N -0.697 108.097 108.800 -0.011 0.000 2.440 236 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 236 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 236 G C 1.611 176.490 174.900 -0.036 0.000 1.154 236 G CA 1.342 46.463 45.100 0.036 0.000 0.767 236 G HN 0.574 nan 8.290 nan 0.000 0.552 237 Q N -0.634 119.147 119.800 -0.033 0.000 2.230 237 Q HA 0.044 4.383 4.340 -0.001 0.000 0.202 237 Q C 1.954 177.902 176.000 -0.087 0.000 0.963 237 Q CA 0.839 56.592 55.803 -0.084 0.000 0.866 237 Q CB -0.417 28.299 28.738 -0.037 0.000 0.931 237 Q HN 0.463 nan 8.270 nan 0.000 0.452 238 F N -0.335 119.515 119.950 -0.168 0.000 2.098 238 F HA -0.133 4.394 4.527 -0.000 0.000 0.294 238 F C 1.572 177.238 175.800 -0.224 0.000 1.107 238 F CA 1.080 58.975 58.000 -0.175 0.000 1.234 238 F CB -0.075 38.835 39.000 -0.150 0.000 1.002 238 F HN 0.088 nan 8.300 nan 0.000 0.472 239 I N 0.833 121.390 120.570 -0.022 0.000 2.179 239 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 239 I C 2.783 178.699 176.117 -0.335 0.000 1.088 239 I CA 1.529 62.764 61.300 -0.107 0.000 1.357 239 I CB -2.099 35.963 38.000 0.104 0.000 1.051 239 I HN 0.234 nan 8.210 nan 0.000 0.409 240 A N 0.322 122.759 122.820 -0.637 0.000 1.917 240 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 240 A C 2.448 179.742 177.584 -0.484 0.000 1.182 240 A CA 2.639 54.076 52.037 -1.001 0.000 0.633 240 A CB -1.158 17.068 19.000 -1.291 0.000 0.819 240 A HN 0.429 nan 8.150 nan 0.000 0.448 241 T N 0.249 114.568 114.554 -0.391 0.000 2.708 241 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 241 T C 1.830 176.350 174.700 -0.300 0.000 1.037 241 T CA 1.498 63.414 62.100 -0.307 0.000 1.146 241 T CB -0.379 68.303 68.868 -0.310 0.000 0.865 241 T HN 0.381 nan 8.240 nan 0.000 0.435 242 L N 0.615 121.602 121.223 -0.393 0.000 1.994 242 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 242 L C 2.789 179.549 176.870 -0.184 0.000 1.071 242 L CA 1.564 56.209 54.840 -0.325 0.000 0.745 242 L CB -0.551 41.228 42.059 -0.466 0.000 0.892 242 L HN 0.337 nan 8.230 nan 0.000 0.431 243 E N -0.096 120.007 120.200 -0.163 0.000 2.077 243 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 243 E C 1.880 178.447 176.600 -0.054 0.000 0.989 243 E CA 1.031 57.386 56.400 -0.074 0.000 0.800 243 E CB -0.183 29.520 29.700 0.004 0.000 0.746 243 E HN 0.484 nan 8.360 nan 0.000 0.452 244 N N 0.807 119.462 118.700 -0.075 0.000 2.381 244 N HA -0.138 4.601 4.740 -0.001 0.000 0.182 244 N C 1.861 177.345 175.510 -0.042 0.000 1.025 244 N CA 0.741 53.765 53.050 -0.042 0.000 0.888 244 N CB 0.003 38.460 38.487 -0.050 0.000 0.965 244 N HN 0.028 nan 8.380 nan 0.000 0.438 245 R N 1.396 121.857 120.500 -0.065 0.000 2.100 245 R HA 0.090 4.430 4.340 -0.001 0.000 0.220 245 R C 1.744 178.030 176.300 -0.023 0.000 1.091 245 R CA 1.240 57.311 56.100 -0.049 0.000 0.986 245 R CB -0.045 30.212 30.300 -0.071 0.000 0.888 245 R HN 0.217 nan 8.270 nan 0.000 0.444 246 Q N -1.110 118.680 119.800 -0.018 0.000 2.376 246 Q HA 0.228 4.568 4.340 -0.001 0.000 0.206 246 Q C 0.611 176.630 176.000 0.032 0.000 0.921 246 Q CA 0.561 56.371 55.803 0.012 0.000 0.911 246 Q CB 0.693 29.445 28.738 0.025 0.000 1.032 246 Q HN 0.539 nan 8.270 nan 0.000 0.510 247 G N 1.380 110.195 108.800 0.024 0.000 2.179 247 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 247 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 247 G C -0.141 174.825 174.900 0.110 0.000 1.010 247 G CA 0.319 45.452 45.100 0.055 0.000 0.736 247 G HN 0.200 nan 8.290 nan 0.000 0.513 248 L N -1.205 120.052 121.223 0.056 0.000 2.333 248 L HA 0.654 4.994 4.340 -0.001 0.000 0.263 248 L C 0.305 177.093 176.870 -0.137 0.000 1.014 248 L CA -1.239 53.661 54.840 0.100 0.000 0.820 248 L CB 1.868 44.007 42.059 0.134 0.000 1.352 248 L HN -0.071 nan 8.230 nan 0.000 0.421 249 K N 0.655 120.888 120.400 -0.278 0.000 2.156 249 K HA 0.624 4.944 4.320 -0.001 0.000 0.250 249 K C -1.145 175.439 176.600 -0.027 0.000 0.955 249 K CA -0.796 55.319 56.287 -0.286 0.000 0.855 249 K CB 2.663 34.791 32.500 -0.619 0.000 1.101 249 K HN 0.187 nan 8.250 nan 0.000 0.434 250 V N 1.255 121.193 119.914 0.040 0.000 2.539 250 V HA 0.276 4.396 4.120 -0.001 0.000 0.292 250 V C 0.338 176.461 176.094 0.048 0.000 1.045 250 V CA -0.368 62.012 62.300 0.132 0.000 0.945 250 V CB 1.022 32.991 31.823 0.243 0.000 0.993 250 V HN 1.019 nan 8.190 nan 0.000 0.464 251 A N 2.769 125.618 122.820 0.048 0.000 2.610 251 A HA -0.215 4.105 4.320 -0.001 0.000 0.299 251 A C 0.436 177.975 177.584 -0.074 0.000 1.487 251 A CA 0.736 52.734 52.037 -0.065 0.000 0.743 251 A CB -1.794 17.021 19.000 -0.308 0.000 1.070 251 A HN 1.517 nan 8.150 nan 0.000 0.439 252 C N 1.019 120.309 119.300 -0.016 0.000 2.223 252 C HA 0.659 5.119 4.460 -0.001 0.000 0.324 252 C C -0.285 174.617 174.990 -0.147 0.000 1.196 252 C CA -1.532 57.487 59.018 0.001 0.000 1.628 252 C CB 0.011 27.768 27.740 0.028 0.000 2.229 252 C HN 0.509 nan 8.230 nan 0.000 0.486 253 P HA -0.114 nan 4.420 nan 0.000 0.218 253 P C 1.131 178.059 177.300 -0.619 0.000 1.148 253 P CA 1.539 64.305 63.100 -0.557 0.000 0.822 253 P CB 0.247 31.308 31.700 -1.065 0.000 0.784 254 E N -0.262 119.545 120.200 -0.654 0.000 2.077 254 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 254 E C 2.070 178.556 176.600 -0.189 0.000 0.989 254 E CA 1.162 57.284 56.400 -0.463 0.000 0.800 254 E CB -0.611 28.917 29.700 -0.287 0.000 0.746 254 E HN 0.431 nan 8.360 nan 0.000 0.452 255 E N 0.558 120.684 120.200 -0.123 0.000 2.106 255 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 255 E C 1.918 178.499 176.600 -0.031 0.000 0.984 255 E CA 0.916 57.299 56.400 -0.028 0.000 0.806 255 E CB -0.052 29.658 29.700 0.017 0.000 0.750 255 E HN 0.260 nan 8.360 nan 0.000 0.458 256 I N 0.873 121.384 120.570 -0.099 0.000 2.233 256 I HA -0.191 3.979 4.170 -0.001 0.000 0.243 256 I C 2.596 178.569 176.117 -0.239 0.000 1.093 256 I CA 0.848 62.061 61.300 -0.145 0.000 1.380 256 I CB -0.333 37.592 38.000 -0.126 0.000 1.067 256 I HN 0.211 nan 8.210 nan 0.000 0.413 257 A N 0.378 123.101 122.820 -0.162 0.000 1.917 257 A HA -0.319 4.001 4.320 -0.001 0.000 0.219 257 A C 2.309 179.865 177.584 -0.045 0.000 1.182 257 A CA 1.881 53.873 52.037 -0.075 0.000 0.633 257 A CB -1.152 17.940 19.000 0.154 0.000 0.819 257 A HN 0.540 nan 8.150 nan 0.000 0.448 258 Y N 0.550 120.774 120.300 -0.126 0.000 2.224 258 Y HA -0.153 4.397 4.550 -0.001 0.000 0.289 258 Y C 2.377 178.192 175.900 -0.141 0.000 1.146 258 Y CA 1.877 59.917 58.100 -0.100 0.000 1.182 258 Y CB -0.308 38.093 38.460 -0.098 0.000 0.983 258 Y HN 0.301 nan 8.280 nan 0.000 0.524 259 R N -0.427 119.916 120.500 -0.262 0.000 2.153 259 R HA -0.047 4.293 4.340 -0.001 0.000 0.218 259 R C 1.805 177.889 176.300 -0.360 0.000 1.072 259 R CA 1.088 56.977 56.100 -0.352 0.000 0.990 259 R CB -0.111 30.052 30.300 -0.229 0.000 0.889 259 R HN 0.403 nan 8.270 nan 0.000 0.452 260 Q N 1.078 120.595 119.800 -0.472 0.000 2.415 260 Q HA 0.010 4.350 4.340 -0.001 0.000 0.206 260 Q C -0.261 175.496 176.000 -0.405 0.000 0.946 260 Q CA 0.307 55.752 55.803 -0.598 0.000 0.951 260 Q CB 0.422 28.334 28.738 -1.377 0.000 1.026 260 Q HN 0.243 nan 8.270 nan 0.000 0.510 261 K N -0.809 119.439 120.400 -0.254 0.000 3.069 261 K HA -0.179 4.141 4.320 -0.001 0.000 0.267 261 K C -0.156 176.560 176.600 0.194 0.000 1.082 261 K CA 0.730 56.990 56.287 -0.044 0.000 0.782 261 K CB -1.793 30.702 32.500 -0.008 0.000 1.230 261 K HN 0.341 nan 8.250 nan 0.000 0.488 262 W N 0.736 122.060 121.300 0.041 0.000 3.003 262 W HA 0.277 4.937 4.660 -0.000 0.000 0.257 262 W C 1.400 177.973 176.519 0.090 0.000 1.308 262 W CA 0.212 57.596 57.345 0.064 0.000 1.529 262 W CB -0.164 29.341 29.460 0.074 0.000 1.115 262 W HN 0.328 nan 8.180 nan 0.000 0.659 263 I N -1.554 119.202 120.570 0.311 0.000 3.191 263 I HA 0.546 4.716 4.170 -0.001 0.000 0.313 263 I C -0.765 175.499 176.117 0.245 0.000 1.193 263 I CA -1.241 60.210 61.300 0.253 0.000 0.968 263 I CB 2.111 40.261 38.000 0.250 0.000 1.262 263 I HN -0.264 nan 8.210 nan 0.000 0.456 264 D N 2.251 122.778 120.400 0.210 0.000 2.467 264 D HA 0.606 5.246 4.640 -0.001 0.000 0.245 264 D C 0.953 177.378 176.300 0.208 0.000 1.038 264 D CA -0.338 53.798 54.000 0.227 0.000 1.038 264 D CB 1.508 42.394 40.800 0.143 0.000 1.278 264 D HN 0.722 nan 8.370 nan 0.000 0.564 265 A N 0.159 123.114 122.820 0.224 0.000 1.958 265 A HA -0.069 4.250 4.320 -0.001 0.000 0.221 265 A C 2.126 179.697 177.584 -0.022 0.000 1.178 265 A CA 2.800 54.865 52.037 0.047 0.000 0.642 265 A CB -1.444 17.604 19.000 0.080 0.000 0.816 265 A HN 0.720 nan 8.150 nan 0.000 0.453 266 A N -0.639 122.199 122.820 0.029 0.000 1.898 266 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 266 A C 2.117 179.713 177.584 0.020 0.000 1.181 266 A CA 1.563 53.612 52.037 0.019 0.000 0.620 266 A CB -0.591 18.430 19.000 0.035 0.000 0.819 266 A HN 0.686 nan 8.150 nan 0.000 0.442 267 Q N -0.966 118.862 119.800 0.046 0.000 2.124 267 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 267 Q C 2.033 178.057 176.000 0.040 0.000 0.977 267 Q CA 1.319 57.162 55.803 0.066 0.000 0.850 267 Q CB -0.411 28.393 28.738 0.110 0.000 0.901 267 Q HN 0.522 nan 8.270 nan 0.000 0.429 268 L N 1.437 122.643 121.223 -0.028 0.000 2.046 268 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 268 L C 2.163 178.982 176.870 -0.086 0.000 1.077 268 L CA 1.881 56.652 54.840 -0.115 0.000 0.747 268 L CB -0.490 41.342 42.059 -0.378 0.000 0.896 268 L HN 0.196 nan 8.230 nan 0.000 0.432 269 E N -0.824 119.329 120.200 -0.078 0.000 2.110 269 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 269 E C 2.219 178.818 176.600 -0.003 0.000 0.988 269 E CA 1.182 57.553 56.400 -0.048 0.000 0.804 269 E CB -0.007 29.669 29.700 -0.040 0.000 0.745 269 E HN 0.428 nan 8.360 nan 0.000 0.458 270 K N 0.141 120.552 120.400 0.017 0.000 2.057 270 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 270 K C 2.193 178.832 176.600 0.064 0.000 1.049 270 K CA 0.937 57.249 56.287 0.041 0.000 0.931 270 K CB -0.051 32.479 32.500 0.050 0.000 0.714 270 K HN 0.190 nan 8.250 nan 0.000 0.440 271 L N 0.042 121.315 121.223 0.083 0.000 2.131 271 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 271 L C 2.414 179.356 176.870 0.120 0.000 1.092 271 L CA 1.055 55.975 54.840 0.133 0.000 0.759 271 L CB -0.401 41.758 42.059 0.167 0.000 0.903 271 L HN 0.203 nan 8.230 nan 0.000 0.435 272 A N -0.182 122.679 122.820 0.068 0.000 1.970 272 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 272 A C 2.560 180.182 177.584 0.064 0.000 1.170 272 A CA 1.152 53.229 52.037 0.065 0.000 0.645 272 A CB -0.459 18.547 19.000 0.010 0.000 0.816 272 A HN 0.346 nan 8.150 nan 0.000 0.447 273 A N 0.986 123.835 122.820 0.049 0.000 1.859 273 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 273 A C 0.199 177.813 177.584 0.050 0.000 1.198 273 A CA 2.062 54.124 52.037 0.041 0.000 0.629 273 A CB -1.874 17.146 19.000 0.034 0.000 0.830 273 A HN 0.458 nan 8.150 nan 0.000 0.446 274 P HA -0.038 nan 4.420 nan 0.000 0.225 274 P C 0.782 178.122 177.300 0.066 0.000 1.148 274 P CA 0.815 63.949 63.100 0.057 0.000 0.779 274 P CB -0.085 31.653 31.700 0.064 0.000 0.780 275 L N -2.021 119.255 121.223 0.088 0.000 2.667 275 L HA 0.303 4.642 4.340 -0.001 0.000 0.232 275 L C 2.079 179.004 176.870 0.093 0.000 1.138 275 L CA 0.013 54.915 54.840 0.105 0.000 0.921 275 L CB -0.516 41.647 42.059 0.173 0.000 1.180 275 L HN -0.117 nan 8.230 nan 0.000 0.487 276 A N 0.313 123.173 122.820 0.067 0.000 2.024 276 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 276 A C 2.127 179.739 177.584 0.048 0.000 1.164 276 A CA 1.309 53.378 52.037 0.053 0.000 0.643 276 A CB -0.155 18.867 19.000 0.037 0.000 0.806 276 A HN 0.140 nan 8.150 nan 0.000 0.451 277 K N 0.411 120.838 120.400 0.045 0.000 2.362 277 K HA -0.066 4.254 4.320 -0.001 0.000 0.200 277 K C 0.435 177.060 176.600 0.042 0.000 1.046 277 K CA 1.039 57.348 56.287 0.036 0.000 0.952 277 K CB -0.725 31.792 32.500 0.028 0.000 0.753 277 K HN 0.943 nan 8.250 nan 0.000 0.466 278 N N -3.280 115.456 118.700 0.060 0.000 2.469 278 N HA 0.323 5.063 4.740 -0.001 0.000 0.286 278 N C 1.134 176.703 175.510 0.097 0.000 1.275 278 N CA -0.342 52.749 53.050 0.068 0.000 0.790 278 N CB 0.953 39.478 38.487 0.063 0.000 1.446 278 N HN -0.180 nan 8.380 nan 0.000 0.501 279 G N -0.560 108.294 108.800 0.089 0.000 2.475 279 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.220 279 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.220 279 G C 0.876 175.856 174.900 0.133 0.000 1.125 279 G CA 0.848 46.003 45.100 0.092 0.000 0.755 279 G HN 0.644 nan 8.290 nan 0.000 0.565 280 Y N 1.490 121.822 120.300 0.053 0.000 2.097 280 Y HA -0.070 4.480 4.550 -0.001 0.000 0.282 280 Y C 2.895 178.874 175.900 0.132 0.000 1.152 280 Y CA 1.950 60.104 58.100 0.089 0.000 1.136 280 Y CB -0.435 38.063 38.460 0.064 0.000 0.975 280 Y HN 0.149 nan 8.280 nan 0.000 0.498 281 G N -1.103 107.864 108.800 0.279 0.000 2.422 281 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 281 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 281 G C 1.393 176.341 174.900 0.079 0.000 1.140 281 G CA 0.760 45.962 45.100 0.169 0.000 0.775 281 G HN 0.455 nan 8.290 nan 0.000 0.545 282 Q N -0.980 118.870 119.800 0.083 0.000 2.135 282 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 282 Q C 2.182 178.203 176.000 0.036 0.000 0.981 282 Q CA 1.498 57.330 55.803 0.049 0.000 0.856 282 Q CB -0.321 28.450 28.738 0.055 0.000 0.902 282 Q HN 0.643 nan 8.270 nan 0.000 0.425 283 Y N 0.976 121.226 120.300 -0.083 0.000 2.200 283 Y HA -0.185 4.365 4.550 -0.001 0.000 0.290 283 Y C 1.707 177.518 175.900 -0.147 0.000 1.137 283 Y CA 1.276 59.295 58.100 -0.134 0.000 1.163 283 Y CB -0.141 38.187 38.460 -0.221 0.000 0.988 283 Y HN 0.010 nan 8.280 nan 0.000 0.518 284 L N 0.100 121.224 121.223 -0.164 0.000 2.042 284 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 284 L C 2.471 179.194 176.870 -0.246 0.000 1.076 284 L CA 1.755 56.452 54.840 -0.239 0.000 0.749 284 L CB -0.587 41.421 42.059 -0.084 0.000 0.893 284 L HN 0.180 nan 8.230 nan 0.000 0.432 285 K N -0.006 120.303 120.400 -0.152 0.000 2.026 285 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 285 K C 2.213 178.716 176.600 -0.161 0.000 1.048 285 K CA 1.402 57.609 56.287 -0.133 0.000 0.929 285 K CB -0.222 32.236 32.500 -0.070 0.000 0.713 285 K HN 0.181 nan 8.250 nan 0.000 0.439 286 R N 1.394 121.790 120.500 -0.172 0.000 2.159 286 R HA -0.080 4.259 4.340 -0.001 0.000 0.237 286 R C 2.030 178.204 176.300 -0.209 0.000 1.131 286 R CA 0.850 56.854 56.100 -0.161 0.000 0.982 286 R CB -0.157 30.066 30.300 -0.128 0.000 0.868 286 R HN 0.157 nan 8.270 nan 0.000 0.453 287 L N 0.488 121.521 121.223 -0.315 0.000 2.275 287 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 287 L C 1.780 178.547 176.870 -0.173 0.000 1.119 287 L CA 0.820 55.484 54.840 -0.293 0.000 0.790 287 L CB -0.100 41.722 42.059 -0.394 0.000 0.919 287 L HN 0.308 nan 8.230 nan 0.000 0.443 288 L N -0.872 120.234 121.223 -0.195 0.000 2.552 288 L HA -0.055 4.285 4.340 -0.001 0.000 0.227 288 L C 1.866 178.700 176.870 -0.060 0.000 1.146 288 L CA 1.028 55.787 54.840 -0.134 0.000 0.858 288 L CB -0.326 41.637 42.059 -0.160 0.000 0.969 288 L HN 0.301 nan 8.230 nan 0.000 0.451 289 T N -4.306 110.204 114.554 -0.072 0.000 3.200 289 T HA 0.187 4.537 4.350 -0.001 0.000 0.284 289 T C 0.132 174.798 174.700 -0.056 0.000 1.009 289 T CA -0.474 61.595 62.100 -0.052 0.000 0.907 289 T CB 0.147 68.985 68.868 -0.050 0.000 1.120 289 T HN 0.269 nan 8.240 nan 0.000 0.534 290 E N 0.745 120.902 120.200 -0.072 0.000 2.292 290 E HA 0.430 4.779 4.350 -0.001 0.000 0.272 290 E C -1.384 175.146 176.600 -0.118 0.000 0.881 290 E CA -0.585 55.763 56.400 -0.087 0.000 0.754 290 E CB 1.996 31.643 29.700 -0.087 0.000 1.201 290 E HN 0.046 nan 8.360 nan 0.000 0.425 291 T N 2.424 116.878 114.554 -0.167 0.000 2.869 291 T HA 0.340 4.690 4.350 -0.001 0.000 0.295 291 T C -0.693 173.776 174.700 -0.385 0.000 0.987 291 T CA -0.281 61.648 62.100 -0.285 0.000 1.109 291 T CB 0.915 69.561 68.868 -0.369 0.000 0.932 291 T HN 0.263 nan 8.240 nan 0.000 0.518 292 V N 4.894 124.587 119.914 -0.368 0.000 2.409 292 V HA 0.344 4.464 4.120 -0.001 0.000 0.290 292 V C -0.709 175.226 176.094 -0.265 0.000 1.017 292 V CA -1.044 61.090 62.300 -0.276 0.000 0.841 292 V CB 0.425 32.179 31.823 -0.114 0.000 1.003 292 V HN 0.825 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 293 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758