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 1hgh_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.915 121.315 120.400 0.000 0.000 2.362 2 D HA 0.240 nan 4.640 nan 0.000 0.238 2 D C -1.075 175.226 176.300 0.000 0.000 1.212 2 D CA 0.136 54.136 54.000 0.000 0.000 0.902 2 D CB 0.585 41.385 40.800 0.000 0.000 1.180 2 D HN 0.111 8.481 8.370 0.000 0.000 0.445 3 L N 0.387 121.610 121.223 0.000 0.000 2.472 3 L HA 0.287 nan 4.340 nan 0.000 0.256 3 L C -1.773 175.097 176.870 0.000 0.000 1.111 3 L CA -1.655 53.185 54.840 0.000 0.000 0.800 3 L CB 0.149 42.209 42.059 0.000 0.000 1.286 3 L HN 0.004 8.235 8.230 0.000 0.000 0.479 4 P HA -0.105 nan 4.420 nan 0.000 0.250 4 P C -0.441 176.860 177.300 0.000 0.000 1.161 4 P CA 0.113 63.213 63.100 0.000 0.000 0.863 4 P CB -0.750 30.950 31.700 0.000 0.000 0.827 5 G N 5.080 113.880 108.800 0.000 0.000 2.588 5 G HA2 -0.103 nan 3.960 nan 0.000 0.297 5 G HA3 -0.103 nan 3.960 nan 0.000 0.297 5 G C -0.205 174.695 174.900 0.000 0.000 0.874 5 G CA -0.474 44.627 45.100 0.000 0.000 1.607 5 G HN 0.106 8.396 8.290 0.000 0.000 0.486 6 N N 3.359 122.060 118.700 0.000 0.000 2.037 6 N HA -0.384 nan 4.740 nan 0.000 0.196 6 N C -0.006 175.504 175.510 0.000 0.000 1.034 6 N CA 1.742 54.792 53.050 0.000 0.000 0.861 6 N CB 0.046 38.533 38.487 0.000 0.000 1.039 6 N HN -0.094 8.258 8.380 0.000 0.028 0.427 7 D N -1.659 118.741 120.400 0.000 0.000 2.175 7 D HA 0.073 nan 4.640 nan 0.000 0.248 7 D C -1.242 175.058 176.300 0.000 0.000 1.047 7 D CA -0.372 53.628 54.000 0.000 0.000 0.883 7 D CB 1.431 42.231 40.800 0.000 0.000 1.180 7 D HN -0.219 8.151 8.370 0.000 0.000 0.438 8 N N 1.457 120.157 118.700 0.000 0.000 2.581 8 N HA 0.193 nan 4.740 nan 0.000 0.279 8 N C -0.975 174.535 175.510 0.001 0.000 1.124 8 N CA -0.228 52.823 53.050 0.000 0.000 0.833 8 N CB 1.330 39.817 38.487 0.001 0.000 1.338 8 N HN 0.112 8.492 8.380 0.000 0.000 0.533 9 S N 1.157 116.858 115.700 0.001 0.000 2.798 9 S HA 0.489 nan 4.470 nan 0.000 0.312 9 S C -0.623 173.977 174.600 0.001 0.000 1.122 9 S CA -0.302 57.898 58.200 0.001 0.000 0.949 9 S CB 0.992 64.192 63.200 0.000 0.000 1.235 9 S HN 0.153 8.463 8.310 0.001 0.000 0.552 10 T N -3.709 110.845 114.554 0.001 0.000 2.831 10 T HA 0.845 nan 4.350 nan 0.000 0.287 10 T C -1.601 173.100 174.700 0.001 0.000 1.070 10 T CA -1.044 61.057 62.100 0.001 0.000 1.010 10 T CB 1.951 70.819 68.868 0.001 0.000 1.264 10 T HN 0.574 8.814 8.240 0.001 0.000 0.532 11 A N -0.816 122.005 122.820 0.001 0.000 2.569 11 A HA 0.424 nan 4.320 nan 0.000 0.290 11 A C -1.263 176.322 177.584 0.001 0.000 1.136 11 A CA -0.323 51.715 52.037 0.001 0.000 0.710 11 A CB 1.549 20.549 19.000 0.001 0.000 1.303 11 A HN -0.065 8.086 8.150 0.001 0.000 0.413 12 T N 1.763 116.317 114.554 0.001 0.000 2.841 12 T HA 0.250 nan 4.350 nan 0.000 0.285 12 T C -1.228 173.473 174.700 0.001 0.000 0.991 12 T CA 0.328 62.429 62.100 0.001 0.000 0.966 12 T CB 0.915 69.784 68.868 0.001 0.000 0.962 12 T HN -0.107 8.134 8.240 0.001 0.000 0.438 13 L N 5.474 126.698 121.223 0.002 0.000 2.349 13 L HA 0.331 nan 4.340 nan 0.000 0.278 13 L C -0.667 176.205 176.870 0.003 0.000 0.996 13 L CA 0.095 54.936 54.840 0.002 0.000 0.825 13 L CB 1.452 43.513 42.059 0.003 0.000 1.243 13 L HN 0.103 8.335 8.230 0.002 0.000 0.412 14 C N 4.717 124.019 119.300 0.003 0.000 2.379 14 C HA 0.312 nan 4.460 nan 0.000 0.323 14 C C -0.336 174.657 174.990 0.006 0.000 1.262 14 C CA -0.696 58.324 59.018 0.003 0.000 1.581 14 C CB 0.733 28.473 27.740 -0.001 0.000 2.221 14 C HN 0.201 8.432 8.230 0.001 0.000 0.497 15 L N 2.784 124.014 121.223 0.013 0.000 2.360 15 L HA 0.309 nan 4.340 nan 0.000 0.271 15 L C 0.360 177.246 176.870 0.026 0.000 1.057 15 L CA 0.217 55.070 54.840 0.020 0.000 0.803 15 L CB 0.961 43.036 42.059 0.027 0.000 1.207 15 L HN 0.376 8.615 8.230 0.014 0.000 0.445 16 G N -0.401 108.419 108.800 0.034 0.000 2.554 16 G HA2 0.073 nan 3.960 nan 0.000 0.306 16 G HA3 0.073 nan 3.960 nan 0.000 0.306 16 G C -2.161 172.781 174.900 0.072 0.000 1.320 16 G CA -0.210 44.904 45.100 0.023 0.000 0.800 16 G HN 0.100 8.411 8.290 0.035 0.000 0.481 17 H N -2.470 116.627 119.070 0.045 0.000 2.946 17 H HA 0.449 nan 4.556 nan 0.000 0.365 17 H C -1.279 174.136 175.328 0.145 0.000 1.197 17 H CA -0.843 55.249 56.048 0.073 0.000 1.131 17 H CB 0.966 30.777 29.762 0.083 0.000 1.849 17 H HN 0.433 8.447 8.280 -0.444 0.000 0.555 18 H N 0.387 119.518 119.070 0.103 0.000 2.598 18 H HA 0.134 nan 4.556 nan 0.000 0.371 18 H C -1.629 173.744 175.328 0.075 0.000 1.468 18 H CA -0.646 55.427 56.048 0.042 0.000 1.454 18 H CB 0.666 30.457 29.762 0.048 0.000 1.579 18 H HN 0.371 8.878 8.280 0.379 0.000 0.611 19 A N -1.976 120.767 122.820 -0.127 0.000 2.612 19 A HA 0.275 nan 4.320 nan 0.000 0.293 19 A C -2.226 175.232 177.584 -0.210 0.000 1.075 19 A CA -0.576 51.353 52.037 -0.180 0.000 0.680 19 A CB 2.580 21.540 19.000 -0.067 0.000 1.279 19 A HN 0.012 8.116 8.150 -0.076 0.000 0.411 20 V N -4.319 115.490 119.914 -0.175 0.000 2.864 20 V HA 0.560 nan 4.120 nan 0.000 0.314 20 V C -1.638 174.415 176.094 -0.067 0.000 1.073 20 V CA -3.309 58.919 62.300 -0.120 0.000 0.956 20 V CB 0.872 32.620 31.823 -0.124 0.000 1.023 20 V HN 0.537 9.029 8.190 -0.143 -0.388 0.435 21 P HA -0.057 nan 4.420 nan 0.000 0.217 21 P C -0.801 176.484 177.300 -0.024 0.000 1.151 21 P CA 2.103 65.186 63.100 -0.029 0.000 0.828 21 P CB 0.190 31.877 31.700 -0.021 0.000 0.788 22 N N -0.711 117.974 118.700 -0.024 0.000 2.171 22 N HA -0.102 nan 4.740 nan 0.000 0.209 22 N C 0.360 175.857 175.510 -0.021 0.000 1.036 22 N CA 0.341 53.380 53.050 -0.018 0.000 1.042 22 N CB 0.146 38.624 38.487 -0.014 0.000 1.280 22 N HN -0.193 8.141 8.380 -0.029 0.029 0.548 23 G N 1.053 109.839 108.800 -0.022 0.000 2.629 23 G HA2 -0.223 nan 3.960 nan 0.000 0.686 23 G HA3 -0.223 nan 3.960 nan 0.000 0.686 23 G C -1.520 173.374 174.900 -0.010 0.000 1.232 23 G CA -0.463 44.625 45.100 -0.020 0.000 0.803 23 G HN -0.033 8.244 8.290 -0.021 0.000 0.638 24 T N 1.483 116.033 114.554 -0.006 0.000 2.933 24 T HA 0.350 nan 4.350 nan 0.000 0.305 24 T C -0.896 173.804 174.700 -0.001 0.000 1.092 24 T CA -0.482 61.617 62.100 -0.002 0.000 1.008 24 T CB 3.019 71.888 68.868 0.002 0.000 1.102 24 T HN 0.298 8.534 8.240 -0.007 0.000 0.469 25 L N 5.317 126.540 121.223 -0.001 0.000 2.305 25 L HA 0.765 nan 4.340 nan 0.000 0.281 25 L C -0.865 176.005 176.870 -0.000 0.000 1.085 25 L CA 0.055 54.894 54.840 -0.001 0.000 0.813 25 L CB 0.772 42.830 42.059 -0.002 0.000 1.157 25 L HN 0.313 8.543 8.230 -0.001 0.000 0.436 26 V N -3.640 116.274 119.914 0.000 0.000 3.040 26 V HA 0.657 nan 4.120 nan 0.000 0.312 26 V C -1.717 174.375 176.094 -0.002 0.000 1.115 26 V CA -3.544 58.757 62.300 0.001 0.000 0.998 26 V CB 3.252 35.077 31.823 0.004 0.000 1.042 26 V HN 0.722 8.912 8.190 -0.000 0.000 0.433 27 K N 0.946 121.344 120.400 -0.004 0.000 2.098 27 K HA 0.664 nan 4.320 nan 0.000 0.257 27 K C -0.270 176.327 176.600 -0.005 0.000 0.999 27 K CA -0.027 56.256 56.287 -0.007 0.000 0.924 27 K CB 1.263 33.755 32.500 -0.013 0.000 1.028 27 K HN 0.361 8.609 8.250 -0.004 0.000 0.466 28 T N 0.595 115.145 114.554 -0.006 0.000 2.696 28 T HA 0.303 nan 4.350 nan 0.000 0.291 28 T C -0.288 174.408 174.700 -0.006 0.000 1.095 28 T CA -0.960 61.137 62.100 -0.005 0.000 1.026 28 T CB 1.986 70.852 68.868 -0.004 0.000 1.390 28 T HN 0.336 8.572 8.240 -0.008 0.000 0.513 29 I N 1.035 121.602 120.570 -0.005 0.000 2.233 29 I HA -0.074 nan 4.170 nan 0.000 0.243 29 I C 1.547 177.661 176.117 -0.006 0.000 1.093 29 I CA 2.122 63.419 61.300 -0.006 0.000 1.380 29 I CB -0.732 37.265 38.000 -0.004 0.000 1.067 29 I HN 0.274 8.482 8.210 -0.004 0.000 0.413 30 T N -5.073 109.478 114.554 -0.005 0.000 3.051 30 T HA 0.078 nan 4.350 nan 0.000 0.255 30 T C -0.446 174.251 174.700 -0.005 0.000 1.085 30 T CA 0.614 62.712 62.100 -0.004 0.000 1.109 30 T CB 0.147 69.013 68.868 -0.004 0.000 0.921 30 T HN -0.133 8.104 8.240 -0.004 0.000 0.488 31 D N 0.389 120.786 120.400 -0.005 0.000 2.490 31 D HA 0.241 nan 4.640 nan 0.000 0.232 31 D C -0.828 175.469 176.300 -0.006 0.000 1.053 31 D CA -1.128 52.869 54.000 -0.005 0.000 0.914 31 D CB 3.084 43.882 40.800 -0.004 0.000 1.431 31 D HN -0.503 7.864 8.370 -0.005 0.000 0.483 32 D N -2.014 118.382 120.400 -0.007 0.000 2.469 32 D HA -0.023 nan 4.640 nan 0.000 0.213 32 D C -0.674 175.622 176.300 -0.007 0.000 1.135 32 D CA 0.184 54.179 54.000 -0.008 0.000 0.834 32 D CB 1.286 42.080 40.800 -0.010 0.000 1.009 32 D HN 0.137 8.504 8.370 -0.006 0.000 0.507 33 Q N -0.838 118.959 119.800 -0.005 0.000 2.414 33 Q HA 0.173 nan 4.340 nan 0.000 0.256 33 Q C -1.761 174.237 176.000 -0.003 0.000 0.974 33 Q CA -0.717 55.083 55.803 -0.004 0.000 0.723 33 Q CB 2.167 30.902 28.738 -0.004 0.000 1.281 33 Q HN -0.515 7.752 8.270 -0.005 0.000 0.470 34 I N 2.930 123.498 120.570 -0.002 0.000 2.608 34 I HA 0.285 nan 4.170 nan 0.000 0.295 34 I C -2.538 173.579 176.117 -0.001 0.000 1.049 34 I CA -1.923 59.376 61.300 -0.001 0.000 1.063 34 I CB 4.038 42.038 38.000 -0.001 0.000 1.248 34 I HN 0.776 8.984 8.210 -0.002 0.000 0.424 35 E N 7.385 127.585 120.200 -0.000 0.000 2.167 35 E HA 0.554 nan 4.350 nan 0.000 0.284 35 E C -1.221 175.379 176.600 -0.000 0.000 1.016 35 E CA -0.858 55.542 56.400 -0.001 0.000 0.817 35 E CB 1.522 31.221 29.700 -0.002 0.000 1.080 35 E HN 0.104 8.464 8.360 0.001 0.000 0.397 36 V N 1.348 121.262 119.914 -0.000 0.000 2.994 36 V HA 0.771 nan 4.120 nan 0.000 0.318 36 V C 0.220 176.311 176.094 -0.005 0.000 1.085 36 V CA -3.076 59.225 62.300 0.002 0.000 0.998 36 V CB 1.979 33.807 31.823 0.009 0.000 1.063 36 V HN 0.728 8.918 8.190 -0.000 0.000 0.447 37 T N 2.713 117.263 114.554 -0.007 0.000 2.737 37 T HA -0.350 nan 4.350 nan 0.000 0.269 37 T C -0.829 173.866 174.700 -0.007 0.000 1.040 37 T CA 4.867 66.948 62.100 -0.033 0.000 1.142 37 T CB 0.089 68.947 68.868 -0.016 0.000 0.861 37 T HN 0.516 8.761 8.240 0.008 0.000 0.456 38 N N -3.674 115.036 118.700 0.016 0.000 3.043 38 N HA 0.047 nan 4.740 nan 0.000 0.243 38 N C -2.541 172.981 175.510 0.021 0.000 1.347 38 N CA -0.249 52.812 53.050 0.020 0.000 0.896 38 N CB 2.643 41.151 38.487 0.034 0.000 1.501 38 N HN -0.561 7.803 8.380 0.020 0.028 0.504 39 A N -0.628 122.203 122.820 0.018 0.000 2.588 39 A HA 0.628 nan 4.320 nan 0.000 0.290 39 A C -2.297 175.298 177.584 0.018 0.000 1.136 39 A CA -0.853 51.195 52.037 0.018 0.000 0.681 39 A CB 3.281 22.290 19.000 0.015 0.000 1.282 39 A HN 0.179 8.339 8.150 0.017 0.000 0.421 40 T N -1.249 113.318 114.554 0.020 0.000 2.909 40 T HA 0.286 nan 4.350 nan 0.000 0.299 40 T C -2.437 172.278 174.700 0.026 0.000 1.073 40 T CA -0.841 61.271 62.100 0.020 0.000 0.999 40 T CB 3.024 71.903 68.868 0.018 0.000 1.098 40 T HN 0.321 8.473 8.240 0.022 0.101 0.477 41 E N 5.598 125.813 120.200 0.026 0.000 2.259 41 E HA 0.426 nan 4.350 nan 0.000 0.281 41 E C -0.953 175.674 176.600 0.045 0.000 1.027 41 E CA -0.714 55.706 56.400 0.033 0.000 0.838 41 E CB 0.536 30.252 29.700 0.027 0.000 1.066 41 E HN 0.275 8.648 8.360 0.022 0.000 0.401 42 L N 4.554 125.823 121.223 0.076 0.000 2.693 42 L HA 0.263 nan 4.340 nan 0.000 0.235 42 L C -1.194 175.769 176.870 0.155 0.000 1.127 42 L CA -0.111 54.796 54.840 0.111 0.000 0.914 42 L CB 1.174 43.349 42.059 0.194 0.000 1.193 42 L HN 0.542 8.818 8.230 0.077 0.000 0.502 43 V N -0.722 119.262 119.914 0.116 0.000 2.347 43 V HA 0.161 nan 4.120 nan 0.000 0.280 43 V C -1.340 174.791 176.094 0.062 0.000 1.021 43 V CA -1.787 60.577 62.300 0.107 0.000 0.847 43 V CB 0.152 32.007 31.823 0.053 0.000 0.990 43 V HN -0.569 7.951 8.190 0.081 -0.281 0.444 44 Q N 7.956 127.793 119.800 0.060 0.000 2.296 44 Q HA 0.087 nan 4.340 nan 0.000 0.263 44 Q C -0.118 175.911 176.000 0.048 0.000 1.026 44 Q CA -0.673 55.158 55.803 0.047 0.000 0.912 44 Q CB 0.522 29.288 28.738 0.046 0.000 1.198 44 Q HN 0.442 8.653 8.270 0.076 0.104 0.407 45 S N 5.275 120.999 115.700 0.040 0.000 2.730 45 S HA 0.156 nan 4.470 nan 0.000 0.244 45 S C -1.019 173.606 174.600 0.043 0.000 1.022 45 S CA -0.733 57.491 58.200 0.040 0.000 1.014 45 S CB 0.410 63.627 63.200 0.028 0.000 0.963 45 S HN 0.276 8.606 8.310 0.035 0.000 0.540 46 S N 0.069 115.794 115.700 0.041 0.000 2.541 46 S HA 0.234 nan 4.470 nan 0.000 0.280 46 S C -1.330 173.294 174.600 0.040 0.000 1.112 46 S CA -0.678 57.545 58.200 0.038 0.000 0.925 46 S CB 2.178 65.396 63.200 0.030 0.000 1.067 46 S HN -0.701 7.634 8.310 0.041 0.000 0.479 47 S N 2.654 118.377 115.700 0.039 0.000 2.690 47 S HA 0.415 nan 4.470 nan 0.000 0.291 47 S C 1.112 175.731 174.600 0.031 0.000 1.138 47 S CA -1.445 56.778 58.200 0.039 0.000 1.013 47 S CB 1.595 64.820 63.200 0.041 0.000 1.053 47 S HN -0.018 8.314 8.310 0.038 0.000 0.539 48 T N -0.568 114.004 114.554 0.030 0.000 3.023 48 T HA 0.103 nan 4.350 nan 0.000 0.266 48 T C 1.423 176.136 174.700 0.022 0.000 1.093 48 T CA 0.210 62.324 62.100 0.024 0.000 1.129 48 T CB 0.405 69.287 68.868 0.024 0.000 0.899 48 T HN 0.181 8.441 8.240 0.034 0.000 0.491 49 G N 2.301 111.115 108.800 0.024 0.000 2.175 49 G HA2 -0.394 nan 3.960 nan 0.000 0.244 49 G HA3 -0.394 nan 3.960 nan 0.000 0.244 49 G C -1.314 173.596 174.900 0.018 0.000 0.982 49 G CA -0.176 44.936 45.100 0.020 0.000 0.641 49 G HN -0.127 8.147 8.290 0.028 0.032 0.527 50 K N -0.320 120.092 120.400 0.020 0.000 2.378 50 K HA 0.347 nan 4.320 nan 0.000 0.252 50 K C -1.153 175.460 176.600 0.022 0.000 0.931 50 K CA -1.560 54.737 56.287 0.017 0.000 0.794 50 K CB 3.143 35.651 32.500 0.014 0.000 1.181 50 K HN -0.466 7.733 8.250 0.023 0.065 0.425 51 I N 4.131 124.712 120.570 0.018 0.000 2.363 51 I HA -0.001 nan 4.170 nan 0.000 0.292 51 I C -0.671 175.461 176.117 0.026 0.000 1.075 51 I CA -0.490 60.825 61.300 0.025 0.000 1.333 51 I CB -0.063 37.944 38.000 0.012 0.000 1.415 51 I HN 0.600 8.817 8.210 0.011 0.000 0.502 52 c N 9.426 128.048 118.600 0.036 0.000 2.648 52 c HA -0.147 nan 4.570 nan 0.000 0.419 52 c C 0.489 174.598 174.090 0.032 0.000 1.352 52 c CA 0.586 56.932 56.329 0.029 0.000 1.816 52 c CB -1.192 41.336 42.510 0.029 0.000 2.598 52 c HN 0.165 8.422 8.230 0.046 0.000 0.598 53 N N 3.291 122.002 118.700 0.018 0.000 2.413 53 N HA -0.252 nan 4.740 nan 0.000 0.207 53 N C -0.739 174.778 175.510 0.012 0.000 1.206 53 N CA 0.060 53.120 53.050 0.017 0.000 0.832 53 N CB 0.183 38.675 38.487 0.008 0.000 1.037 53 N HN 0.721 9.109 8.380 0.012 0.000 0.467 54 N N -2.000 116.699 118.700 -0.000 0.000 2.431 54 N HA 0.254 nan 4.740 nan 0.000 0.275 54 N C -2.467 172.992 175.510 -0.085 0.000 1.091 54 N CA -1.444 51.585 53.050 -0.035 0.000 0.922 54 N CB 3.419 41.892 38.487 -0.024 0.000 1.666 54 N HN -0.846 7.430 8.380 0.009 0.110 0.484 55 P HA 0.032 nan 4.420 nan 0.000 0.249 55 P C -0.853 176.292 177.300 -0.258 0.000 1.229 55 P CA 0.821 63.785 63.100 -0.226 0.000 0.788 55 P CB 0.302 31.858 31.700 -0.240 0.000 1.072 56 H N -1.399 117.722 119.070 0.085 0.000 2.499 56 H HA 0.174 nan 4.556 nan 0.000 0.352 56 H C -0.841 174.525 175.328 0.062 0.000 1.237 56 H CA -1.163 54.949 56.048 0.105 0.000 1.343 56 H CB 1.357 31.225 29.762 0.178 0.000 1.578 56 H HN -0.123 7.973 8.280 -0.224 0.049 0.577 57 R N 1.994 122.604 120.500 0.183 0.000 2.296 57 R HA 0.128 nan 4.340 nan 0.000 0.327 57 R C -0.842 175.527 176.300 0.115 0.000 1.137 57 R CA -0.893 55.279 56.100 0.120 0.000 1.020 57 R CB -0.216 30.151 30.300 0.112 0.000 1.110 57 R HN 0.093 8.812 8.270 0.228 -0.312 0.499 58 I N 6.330 126.941 120.570 0.068 0.000 2.416 58 I HA 0.083 nan 4.170 nan 0.000 0.288 58 I C -1.135 174.978 176.117 -0.007 0.000 1.051 58 I CA 0.106 61.414 61.300 0.013 0.000 1.375 58 I CB 0.720 38.718 38.000 -0.003 0.000 1.407 58 I HN 0.114 8.359 8.210 0.060 0.000 0.516 59 L N 9.972 131.150 121.223 -0.075 0.000 2.294 59 L HA 0.335 nan 4.340 nan 0.000 0.283 59 L C -2.313 174.327 176.870 -0.383 0.000 1.015 59 L CA -1.496 53.255 54.840 -0.148 0.000 0.831 59 L CB 2.796 44.791 42.059 -0.107 0.000 1.217 59 L HN 0.458 8.619 8.230 -0.115 0.000 0.420 60 D N 6.433 126.698 120.400 -0.224 0.000 2.312 60 D HA 0.195 nan 4.640 nan 0.000 0.252 60 D C 0.511 176.652 176.300 -0.267 0.000 1.150 60 D CA -0.479 53.376 54.000 -0.241 0.000 0.870 60 D CB 1.370 42.109 40.800 -0.101 0.000 1.153 60 D HN 0.297 8.601 8.370 -0.109 0.000 0.457 61 G N 3.950 112.460 108.800 -0.483 0.000 2.744 61 G HA2 -0.077 nan 3.960 nan 0.000 0.211 61 G HA3 -0.077 nan 3.960 nan 0.000 0.211 61 G C 0.312 175.184 174.900 -0.046 0.000 1.143 61 G CA 0.028 44.829 45.100 -0.498 0.000 0.788 61 G HN 0.318 8.342 8.290 -0.445 0.000 0.534 62 I N -0.026 120.553 120.570 0.014 0.000 4.907 62 I HA -0.664 nan 4.170 nan 0.000 0.038 62 I C -1.377 174.780 176.117 0.066 0.000 0.635 62 I CA 1.964 63.307 61.300 0.072 0.000 0.208 62 I CB -1.922 36.161 38.000 0.139 0.000 0.321 62 I HN 0.092 8.555 8.210 -0.052 -0.285 0.150 63 D N -0.243 120.218 120.400 0.101 0.000 2.738 63 D HA 0.104 nan 4.640 nan 0.000 0.246 63 D C -0.832 175.440 176.300 -0.046 0.000 1.270 63 D CA -1.301 52.736 54.000 0.062 0.000 0.833 63 D CB -0.743 40.159 40.800 0.169 0.000 1.040 63 D HN -0.030 8.427 8.370 0.145 0.000 0.487 64 c N -0.340 118.209 118.600 -0.084 0.000 2.379 64 c HA 0.523 nan 4.570 nan 0.000 0.323 64 c C -0.015 173.990 174.090 -0.143 0.000 1.262 64 c CA -0.756 55.450 56.329 -0.204 0.000 1.581 64 c CB 1.897 44.203 42.510 -0.339 0.000 2.221 64 c HN -0.180 7.828 8.230 -0.048 0.193 0.497 65 T N 0.461 114.947 114.554 -0.114 0.000 2.828 65 T HA 0.283 nan 4.350 nan 0.000 0.290 65 T C 0.841 175.365 174.700 -0.294 0.000 1.019 65 T CA -1.172 60.864 62.100 -0.107 0.000 1.031 65 T CB 1.336 70.189 68.868 -0.025 0.000 1.001 65 T HN 0.310 8.493 8.240 -0.095 0.000 0.531 66 L N 0.969 121.855 121.223 -0.563 0.000 2.046 66 L HA -0.188 nan 4.340 nan 0.000 0.208 66 L C 1.180 177.680 176.870 -0.616 0.000 1.077 66 L CA 3.322 57.562 54.840 -0.999 0.000 0.747 66 L CB 0.064 41.327 42.059 -1.328 0.000 0.896 66 L HN 0.436 8.744 8.230 -0.471 -0.361 0.432 67 I N -1.674 118.623 120.570 -0.456 0.000 2.226 67 I HA -0.515 nan 4.170 nan 0.000 0.245 67 I C 1.975 177.909 176.117 -0.305 0.000 1.100 67 I CA 3.077 64.133 61.300 -0.407 0.000 1.374 67 I CB -1.483 36.281 38.000 -0.393 0.000 1.057 67 I HN -0.166 7.811 8.210 -0.388 0.000 0.413 68 D N -0.195 120.096 120.400 -0.182 0.000 2.144 68 D HA -0.239 nan 4.640 nan 0.000 0.200 68 D C 2.411 178.608 176.300 -0.172 0.000 0.978 68 D CA 3.569 57.492 54.000 -0.130 0.000 0.833 68 D CB -0.420 40.352 40.800 -0.047 0.000 0.961 68 D HN -0.537 7.761 8.370 -0.119 0.000 0.470 69 A N -0.138 122.532 122.820 -0.249 0.000 1.908 69 A HA -0.227 nan 4.320 nan 0.000 0.218 69 A C 1.531 179.043 177.584 -0.120 0.000 1.181 69 A CA 2.988 54.913 52.037 -0.187 0.000 0.627 69 A CB -0.465 18.323 19.000 -0.352 0.000 0.818 69 A HN -0.216 7.748 8.150 -0.312 0.000 0.445 70 L N -2.061 119.017 121.223 -0.242 0.000 2.005 70 L HA -0.217 nan 4.340 nan 0.000 0.207 70 L C 1.462 178.231 176.870 -0.169 0.000 1.072 70 L CA 2.830 57.507 54.840 -0.272 0.000 0.744 70 L CB 0.049 41.810 42.059 -0.497 0.000 0.895 70 L HN -0.490 7.432 8.230 -0.331 0.110 0.433 71 L N -4.935 116.129 121.223 -0.265 0.000 2.093 71 L HA -0.287 nan 4.340 nan 0.000 0.208 71 L C 0.844 177.678 176.870 -0.059 0.000 1.085 71 L CA 2.058 56.715 54.840 -0.304 0.000 0.755 71 L CB 0.601 42.225 42.059 -0.725 0.000 0.904 71 L HN 0.169 8.205 8.230 -0.324 0.000 0.435 72 G N -5.954 102.861 108.800 0.025 0.000 2.327 72 G HA2 -0.397 nan 3.960 nan 0.000 0.159 72 G HA3 -0.397 nan 3.960 nan 0.000 0.159 72 G C -1.205 173.767 174.900 0.119 0.000 1.056 72 G CA -0.844 44.300 45.100 0.073 0.000 0.751 72 G HN -0.140 8.131 8.290 -0.032 0.000 0.488 73 D N 2.143 122.618 120.400 0.126 0.000 2.533 73 D HA 0.023 nan 4.640 nan 0.000 0.236 73 D C -0.216 176.094 176.300 0.016 0.000 1.137 73 D CA -0.655 53.377 54.000 0.053 0.000 0.867 73 D CB 0.917 41.758 40.800 0.069 0.000 1.170 73 D HN -0.558 7.870 8.370 0.097 0.000 0.474 74 P HA -0.285 nan 4.420 nan 0.000 0.216 74 P C 1.196 178.553 177.300 0.094 0.000 1.157 74 P CA 2.563 65.697 63.100 0.057 0.000 0.880 74 P CB -0.003 31.734 31.700 0.062 0.000 0.791 75 H N -4.002 115.091 119.070 0.038 0.000 2.521 75 H HA -0.056 nan 4.556 nan 0.000 0.286 75 H C 0.847 176.209 175.328 0.056 0.000 1.034 75 H CA 2.662 58.740 56.048 0.049 0.000 1.278 75 H CB -0.756 29.041 29.762 0.058 0.000 1.386 75 H HN -0.149 8.535 8.280 0.278 -0.237 0.567 76 c N 0.152 118.599 118.600 -0.255 0.000 2.780 76 c HA 0.265 nan 4.570 nan 0.000 0.287 76 c C 0.490 174.636 174.090 0.093 0.000 1.288 76 c CA -0.887 55.386 56.329 -0.094 0.000 1.713 76 c CB -0.983 41.419 42.510 -0.180 0.000 1.955 76 c HN -0.073 7.867 8.230 -0.186 0.178 0.613 77 D N 2.052 122.471 120.400 0.032 0.000 2.309 77 D HA -0.173 nan 4.640 nan 0.000 0.212 77 D C 1.821 178.121 176.300 -0.001 0.000 0.968 77 D CA 3.528 57.549 54.000 0.035 0.000 0.882 77 D CB -0.430 40.384 40.800 0.024 0.000 0.918 77 D HN 0.143 8.356 8.370 0.016 0.167 0.503 78 V N -1.071 118.790 119.914 -0.087 0.000 2.453 78 V HA -0.308 nan 4.120 nan 0.000 0.252 78 V C 1.694 177.571 176.094 -0.363 0.000 1.068 78 V CA 2.739 64.871 62.300 -0.279 0.000 1.070 78 V CB -0.689 30.821 31.823 -0.521 0.000 0.664 78 V HN -0.246 7.858 8.190 -0.058 0.051 0.461 79 F N -3.863 116.093 119.950 0.010 0.000 2.731 79 F HA 0.137 nan 4.527 nan 0.000 0.304 79 F C -0.011 175.843 175.800 0.089 0.000 1.133 79 F CA -0.179 57.855 58.000 0.057 0.000 1.380 79 F CB -0.531 38.512 39.000 0.071 0.000 1.079 79 F HN -0.333 8.024 8.300 0.152 0.034 0.550 80 Q N 0.626 120.523 119.800 0.161 0.000 2.300 80 Q HA -0.319 nan 4.340 nan 0.000 0.280 80 Q C 0.035 176.128 176.000 0.154 0.000 1.033 80 Q CA 1.735 57.627 55.803 0.148 0.000 0.903 80 Q CB -0.125 28.661 28.738 0.079 0.000 1.195 80 Q HN -0.524 7.729 8.270 0.086 0.069 0.386 81 N N -1.021 117.793 118.700 0.189 0.000 2.753 81 N HA -0.453 nan 4.740 nan 0.000 0.251 81 N C -0.823 174.792 175.510 0.176 0.000 1.097 81 N CA 1.347 54.493 53.050 0.160 0.000 0.786 81 N CB -1.146 37.395 38.487 0.091 0.000 1.137 81 N HN 0.631 9.149 8.380 0.231 0.000 0.566 82 E N -1.417 118.944 120.200 0.269 0.000 2.391 82 E HA 0.091 nan 4.350 nan 0.000 0.255 82 E C -0.869 175.942 176.600 0.352 0.000 1.187 82 E CA -0.488 56.101 56.400 0.316 0.000 0.941 82 E CB 1.716 31.677 29.700 0.434 0.000 1.010 82 E HN -0.277 8.209 8.360 0.309 0.060 0.458 83 T N -4.968 109.785 114.554 0.333 0.000 2.843 83 T HA 0.852 nan 4.350 nan 0.000 0.302 83 T C -1.598 173.282 174.700 0.301 0.000 1.232 83 T CA -1.659 60.498 62.100 0.095 0.000 1.009 83 T CB 2.266 71.093 68.868 -0.067 0.000 1.254 83 T HN -0.183 8.265 8.240 0.346 0.000 0.504 84 W N -2.446 118.902 121.300 0.081 0.000 3.153 84 W HA 0.423 nan 4.660 nan 0.000 0.316 84 W C -1.884 174.663 176.519 0.046 0.000 1.255 84 W CA -0.431 56.953 57.345 0.064 0.000 1.192 84 W CB 1.315 30.834 29.460 0.098 0.000 1.400 84 W HN -0.128 7.609 8.180 -0.738 0.000 0.568 85 D N -0.585 119.937 120.400 0.203 0.000 2.323 85 D HA 0.238 nan 4.640 nan 0.000 0.218 85 D C -0.992 175.366 176.300 0.097 0.000 0.973 85 D CA 2.385 56.470 54.000 0.142 0.000 0.890 85 D CB 2.576 43.490 40.800 0.191 0.000 1.011 85 D HN 0.450 8.851 8.370 0.236 0.111 0.499 86 L N -2.653 118.620 121.223 0.084 0.000 2.439 86 L HA 0.404 nan 4.340 nan 0.000 0.270 86 L C -2.834 174.042 176.870 0.010 0.000 0.972 86 L CA -0.127 54.643 54.840 -0.118 0.000 0.836 86 L CB 3.122 44.883 42.059 -0.497 0.000 1.255 86 L HN -0.523 7.800 8.230 0.155 0.000 0.404 87 F N 8.715 128.492 119.950 -0.288 0.000 2.411 87 F HA 0.487 nan 4.527 nan 0.000 0.350 87 F C -1.984 173.617 175.800 -0.332 0.000 1.114 87 F CA -1.509 56.171 58.000 -0.533 0.000 1.135 87 F CB 2.153 40.499 39.000 -1.089 0.000 1.120 87 F HN 0.133 8.450 8.300 0.029 0.000 0.495 88 V N 8.759 128.467 119.914 -0.344 0.000 2.383 88 V HA 0.254 nan 4.120 nan 0.000 0.275 88 V C -1.408 174.600 176.094 -0.143 0.000 1.036 88 V CA -0.989 61.207 62.300 -0.174 0.000 0.889 88 V CB -0.010 31.710 31.823 -0.172 0.000 0.985 88 V HN 0.584 8.385 8.190 -0.648 0.000 0.459 89 E N 7.528 127.727 120.200 -0.000 0.000 2.231 89 E HA 0.437 nan 4.350 nan 0.000 0.277 89 E C -1.360 175.232 176.600 -0.012 0.000 0.999 89 E CA -0.846 55.567 56.400 0.023 0.000 0.827 89 E CB 2.348 32.075 29.700 0.044 0.000 1.101 89 E HN 0.617 8.982 8.360 0.008 0.000 0.393 90 R N 1.157 121.652 120.500 -0.009 0.000 2.668 90 R HA 0.468 nan 4.340 nan 0.000 0.279 90 R C 1.664 177.976 176.300 0.019 0.000 0.976 90 R CA -2.676 53.424 56.100 0.001 0.000 0.978 90 R CB 1.650 31.954 30.300 0.007 0.000 1.133 90 R HN 0.613 8.880 8.270 -0.004 0.000 0.484 91 S N 3.723 119.435 115.700 0.020 0.000 2.469 91 S HA -0.191 nan 4.470 nan 0.000 0.238 91 S C 0.783 175.411 174.600 0.047 0.000 0.998 91 S CA 3.007 61.221 58.200 0.024 0.000 0.957 91 S CB -0.190 63.019 63.200 0.016 0.000 0.764 91 S HN 0.751 9.445 8.310 0.014 -0.375 0.514 92 K N -0.962 119.477 120.400 0.065 0.000 2.444 92 K HA 0.088 nan 4.320 nan 0.000 0.193 92 K C -0.257 176.455 176.600 0.186 0.000 1.024 92 K CA -1.181 55.172 56.287 0.111 0.000 1.077 92 K CB -0.238 32.326 32.500 0.107 0.000 0.833 92 K HN -0.117 8.116 8.250 0.052 0.048 0.517 93 A N 0.478 123.372 122.820 0.124 0.000 2.425 93 A HA 0.044 nan 4.320 nan 0.000 0.242 93 A C -1.362 176.320 177.584 0.163 0.000 1.077 93 A CA 0.632 52.725 52.037 0.095 0.000 0.781 93 A CB 0.686 19.700 19.000 0.022 0.000 1.020 93 A HN -0.555 7.570 8.150 0.081 0.073 0.494 94 F N 0.252 120.269 119.950 0.111 0.000 2.631 94 F HA 0.303 nan 4.527 nan 0.000 0.308 94 F C -2.153 173.739 175.800 0.154 0.000 1.097 94 F CA -1.836 56.203 58.000 0.065 0.000 0.952 94 F CB 2.646 41.634 39.000 -0.020 0.000 1.307 94 F HN -0.094 7.973 8.300 -0.389 0.000 0.450 95 S N -0.419 115.424 115.700 0.239 0.000 2.608 95 S HA 0.091 nan 4.470 nan 0.000 0.291 95 S C -1.663 173.121 174.600 0.306 0.000 1.146 95 S CA -0.425 57.927 58.200 0.253 0.000 1.043 95 S CB 1.555 64.920 63.200 0.274 0.000 1.037 95 S HN -0.122 8.337 8.310 0.249 0.000 0.520 96 N N 1.912 120.773 118.700 0.268 0.000 2.639 96 N HA 0.093 nan 4.740 nan 0.000 0.265 96 N C -2.616 172.967 175.510 0.122 0.000 1.689 96 N CA 0.414 53.591 53.050 0.212 0.000 0.813 96 N CB 0.731 39.381 38.487 0.270 0.000 1.353 96 N HN 0.311 9.229 8.380 0.285 -0.368 0.510 97 c N -1.283 117.362 118.600 0.076 0.000 3.214 97 c HA 0.341 nan 4.570 nan 0.000 0.378 97 c C -1.552 172.527 174.090 -0.019 0.000 2.231 97 c CA -1.667 54.613 56.329 -0.083 0.000 1.192 97 c CB 2.371 44.656 42.510 -0.374 0.000 2.621 97 c HN -0.496 7.813 8.230 0.132 0.000 0.433 98 Y N 2.287 122.456 120.300 -0.218 0.000 2.717 98 Y HA -0.094 nan 4.550 nan 0.000 0.330 98 Y C -1.773 174.261 175.900 0.223 0.000 1.217 98 Y CA -0.468 57.651 58.100 0.032 0.000 1.506 98 Y CB 0.395 38.891 38.460 0.059 0.000 1.268 98 Y HN 0.025 8.078 8.280 -0.377 0.000 0.561 99 P HA -0.005 nan 4.420 nan 0.000 0.262 99 P C -2.175 175.348 177.300 0.372 0.000 1.199 99 P CA 0.284 63.474 63.100 0.150 0.000 0.763 99 P CB 0.073 31.743 31.700 -0.049 0.000 0.790 100 Y N 0.573 120.977 120.300 0.173 0.000 2.634 100 Y HA 0.741 nan 4.550 nan 0.000 0.340 100 Y C -2.303 173.622 175.900 0.042 0.000 1.058 100 Y CA -2.899 55.273 58.100 0.120 0.000 1.081 100 Y CB 3.414 41.905 38.460 0.052 0.000 1.295 100 Y HN -0.388 7.896 8.280 0.006 0.000 0.487 101 D N -2.770 117.669 120.400 0.064 0.000 2.661 101 D HA 0.123 nan 4.640 nan 0.000 0.228 101 D C -2.284 174.040 176.300 0.040 0.000 1.183 101 D CA -1.312 52.648 54.000 -0.067 0.000 0.844 101 D CB 3.903 44.659 40.800 -0.072 0.000 1.555 101 D HN 0.378 8.853 8.370 0.174 0.000 0.453 102 V N -0.171 119.772 119.914 0.048 0.000 2.349 102 V HA 0.366 nan 4.120 nan 0.000 0.284 102 V C -0.808 175.269 176.094 -0.028 0.000 1.014 102 V CA -3.007 59.293 62.300 -0.000 0.000 0.826 102 V CB 1.009 32.901 31.823 0.115 0.000 1.009 102 V HN 0.357 8.564 8.190 0.027 0.000 0.431 103 P HA -0.217 nan 4.420 nan 0.000 0.217 103 P C -0.447 176.869 177.300 0.026 0.000 1.162 103 P CA 2.496 65.564 63.100 -0.052 0.000 0.901 103 P CB 0.382 32.041 31.700 -0.069 0.000 0.793 104 D N -4.336 116.103 120.400 0.064 0.000 2.634 104 D HA 0.175 nan 4.640 nan 0.000 0.318 104 D C -0.113 176.260 176.300 0.122 0.000 1.226 104 D CA -2.168 51.900 54.000 0.114 0.000 0.899 104 D CB -0.466 40.428 40.800 0.157 0.000 1.025 104 D HN -0.316 8.083 8.370 0.048 0.000 0.501 105 Y N 5.298 125.581 120.300 -0.029 0.000 2.096 105 Y HA -0.629 nan 4.550 nan 0.000 0.278 105 Y C 0.105 175.959 175.900 -0.076 0.000 1.192 105 Y CA 4.374 62.437 58.100 -0.061 0.000 1.143 105 Y CB 0.171 38.588 38.460 -0.071 0.000 0.963 105 Y HN -0.330 8.017 8.280 0.195 0.051 0.505 106 A N -3.736 119.201 122.820 0.195 0.000 1.940 106 A HA -0.401 nan 4.320 nan 0.000 0.219 106 A C 2.291 179.863 177.584 -0.020 0.000 1.176 106 A CA 3.181 55.274 52.037 0.093 0.000 0.631 106 A CB -1.352 17.697 19.000 0.082 0.000 0.814 106 A HN 0.503 8.776 8.150 0.218 0.008 0.446 107 S N -0.311 115.384 115.700 -0.008 0.000 2.395 107 S HA -0.180 nan 4.470 nan 0.000 0.225 107 S C 1.780 176.227 174.600 -0.255 0.000 1.027 107 S CA 3.394 61.559 58.200 -0.058 0.000 0.965 107 S CB 0.094 63.343 63.200 0.082 0.000 0.812 107 S HN -0.621 7.999 8.310 0.052 -0.279 0.482 108 L N 2.355 123.370 121.223 -0.347 0.000 2.046 108 L HA -0.317 nan 4.340 nan 0.000 0.208 108 L C 0.781 177.333 176.870 -0.529 0.000 1.077 108 L CA 2.978 57.441 54.840 -0.629 0.000 0.747 108 L CB -0.385 41.340 42.059 -0.556 0.000 0.896 108 L HN -0.352 7.767 8.230 -0.185 0.000 0.432 109 R N -1.570 118.638 120.500 -0.487 0.000 2.091 109 R HA -0.494 nan 4.340 nan 0.000 0.238 109 R C 2.118 178.241 176.300 -0.296 0.000 1.136 109 R CA 3.843 59.682 56.100 -0.434 0.000 0.959 109 R CB -0.334 29.745 30.300 -0.369 0.000 0.856 109 R HN 0.453 8.424 8.270 -0.498 0.000 0.437 110 S N -0.515 115.051 115.700 -0.223 0.000 2.348 110 S HA -0.274 nan 4.470 nan 0.000 0.221 110 S C 1.924 176.424 174.600 -0.166 0.000 1.033 110 S CA 3.252 61.362 58.200 -0.150 0.000 1.010 110 S CB -0.161 62.977 63.200 -0.104 0.000 0.891 110 S HN -0.630 7.552 8.310 -0.214 0.000 0.442 111 L N 0.831 121.900 121.223 -0.257 0.000 2.046 111 L HA -0.331 nan 4.340 nan 0.000 0.208 111 L C 1.856 178.587 176.870 -0.232 0.000 1.077 111 L CA 3.130 57.802 54.840 -0.281 0.000 0.747 111 L CB 0.121 41.882 42.059 -0.498 0.000 0.896 111 L HN 0.025 8.068 8.230 -0.312 0.000 0.432 112 V N -1.812 117.940 119.914 -0.270 0.000 2.379 112 V HA -0.414 nan 4.120 nan 0.000 0.245 112 V C 1.676 177.786 176.094 0.027 0.000 1.044 112 V CA 3.943 66.140 62.300 -0.172 0.000 1.036 112 V CB -1.091 30.561 31.823 -0.285 0.000 0.664 112 V HN -0.143 7.835 8.190 -0.353 0.000 0.453 113 A N -0.975 121.832 122.820 -0.021 0.000 1.940 113 A HA -0.324 nan 4.320 nan 0.000 0.219 113 A C 2.053 179.778 177.584 0.236 0.000 1.176 113 A CA 3.526 55.643 52.037 0.133 0.000 0.631 113 A CB -0.541 18.440 19.000 -0.031 0.000 0.814 113 A HN 0.238 8.297 8.150 -0.151 0.000 0.446 114 S N -4.784 110.960 115.700 0.074 0.000 2.524 114 S HA -0.069 nan 4.470 nan 0.000 0.216 114 S C 1.586 176.172 174.600 -0.023 0.000 0.987 114 S CA 2.081 60.311 58.200 0.049 0.000 0.909 114 S CB -0.072 63.140 63.200 0.021 0.000 0.781 114 S HN 0.032 8.345 8.310 0.005 0.000 0.521 115 S N 2.198 117.867 115.700 -0.052 0.000 2.368 115 S HA -0.202 nan 4.470 nan 0.000 0.224 115 S C 1.241 175.692 174.600 -0.247 0.000 1.029 115 S CA 1.646 59.779 58.200 -0.111 0.000 0.988 115 S CB -0.030 63.113 63.200 -0.094 0.000 0.838 115 S HN -0.743 7.445 8.310 -0.028 0.105 0.462 116 G N 0.479 109.035 108.800 -0.407 0.000 2.136 116 G HA2 -0.308 nan 3.960 nan 0.000 0.242 116 G HA3 -0.308 nan 3.960 nan 0.000 0.242 116 G C -2.106 171.944 174.900 -1.417 0.000 0.989 116 G CA 0.592 44.982 45.100 -1.183 0.000 0.682 116 G HN -0.253 7.948 8.290 -0.148 0.000 0.522 117 T N -1.613 112.452 114.554 -0.814 0.000 2.956 117 T HA 0.467 nan 4.350 nan 0.000 0.312 117 T C -1.522 173.183 174.700 0.008 0.000 1.151 117 T CA -0.721 61.138 62.100 -0.402 0.000 1.024 117 T CB 1.762 70.503 68.868 -0.211 0.000 1.140 117 T HN -0.592 7.352 8.240 -0.493 0.000 0.473 118 L N 4.221 125.586 121.223 0.236 0.000 2.769 118 L HA 0.328 nan 4.340 nan 0.000 0.240 118 L C -0.212 176.908 176.870 0.416 0.000 1.163 118 L CA -1.014 54.080 54.840 0.422 0.000 0.962 118 L CB 0.681 43.008 42.059 0.445 0.000 1.258 118 L HN 0.699 9.058 8.230 0.215 0.000 0.513 119 E N 0.969 121.302 120.200 0.222 0.000 2.614 119 E HA -0.330 nan 4.350 nan 0.000 0.245 119 E C -1.690 174.934 176.600 0.040 0.000 1.039 119 E CA 1.387 57.846 56.400 0.098 0.000 0.948 119 E CB -0.187 29.511 29.700 -0.003 0.000 0.937 119 E HN -0.631 7.740 8.360 0.150 0.079 0.498 120 F N 6.924 126.724 119.950 -0.249 0.000 2.508 120 F HA 0.596 nan 4.527 nan 0.000 0.325 120 F C -1.413 174.123 175.800 -0.439 0.000 1.090 120 F CA -1.287 56.401 58.000 -0.520 0.000 0.945 120 F CB 2.894 41.524 39.000 -0.617 0.000 1.156 120 F HN -0.181 8.469 8.300 0.081 -0.301 0.463 121 I N 6.991 126.821 120.570 -1.233 0.000 2.389 121 I HA 0.241 nan 4.170 nan 0.000 0.288 121 I C -1.094 174.426 176.117 -0.996 0.000 0.999 121 I CA -1.989 58.735 61.300 -0.960 0.000 1.129 121 I CB 1.710 38.969 38.000 -1.236 0.000 1.288 121 I HN 0.774 7.896 8.210 -1.813 0.000 0.444 122 T N 8.602 122.904 114.554 -0.420 0.000 2.869 122 T HA 0.153 nan 4.350 nan 0.000 0.295 122 T C -0.876 173.781 174.700 -0.072 0.000 0.987 122 T CA -0.201 61.810 62.100 -0.148 0.000 1.109 122 T CB 0.321 69.243 68.868 0.091 0.000 0.932 122 T HN 0.266 8.356 8.240 -0.250 0.000 0.518 123 E N 5.170 125.407 120.200 0.062 0.000 2.281 123 E HA 0.313 nan 4.350 nan 0.000 0.262 123 E C 0.030 176.633 176.600 0.005 0.000 0.933 123 E CA -1.518 54.886 56.400 0.007 0.000 0.809 123 E CB 3.001 32.677 29.700 -0.039 0.000 1.242 123 E HN 0.482 8.858 8.360 0.205 0.108 0.418 124 G N 1.511 110.228 108.800 -0.139 0.000 3.343 124 G HA2 0.162 nan 3.960 nan 0.000 0.264 124 G HA3 0.162 nan 3.960 nan 0.000 0.264 124 G C -0.840 173.934 174.900 -0.208 0.000 0.884 124 G CA -0.473 44.565 45.100 -0.102 0.000 1.916 124 G HN 0.508 8.683 8.290 -0.192 0.000 0.618 125 F N 2.164 122.068 119.950 -0.077 0.000 2.471 125 F HA -0.072 nan 4.527 nan 0.000 0.353 125 F C -0.138 175.345 175.800 -0.528 0.000 1.113 125 F CA 0.653 58.444 58.000 -0.348 0.000 1.262 125 F CB 1.040 39.859 39.000 -0.301 0.000 1.146 125 F HN -0.641 7.782 8.300 0.277 0.043 0.578 126 T N 5.031 119.275 114.554 -0.517 0.000 2.809 126 T HA 0.172 nan 4.350 nan 0.000 0.296 126 T C -0.858 173.532 174.700 -0.517 0.000 1.015 126 T CA -0.469 61.402 62.100 -0.382 0.000 0.954 126 T CB 0.297 69.041 68.868 -0.206 0.000 0.950 126 T HN 0.033 7.945 8.240 -0.546 0.000 0.450 127 W N 7.113 128.447 121.300 0.058 0.000 2.288 127 W HA 0.173 nan 4.660 nan 0.000 0.325 127 W C -0.252 176.251 176.519 -0.026 0.000 1.019 127 W CA -1.496 55.854 57.345 0.008 0.000 1.403 127 W CB 0.067 29.532 29.460 0.007 0.000 1.226 127 W HN 0.354 8.550 8.180 0.026 0.000 0.391 128 T N -0.852 113.756 114.554 0.090 0.000 2.771 128 T HA 0.241 nan 4.350 nan 0.000 0.291 128 T C 0.615 175.319 174.700 0.006 0.000 0.954 128 T CA -0.688 61.433 62.100 0.035 0.000 1.045 128 T CB -0.000 68.867 68.868 -0.002 0.000 0.917 128 T HN 0.171 8.447 8.240 0.059 0.000 0.484 129 G N 4.050 112.847 108.800 -0.004 0.000 2.179 129 G HA2 -0.312 nan 3.960 nan 0.000 0.220 129 G HA3 -0.312 nan 3.960 nan 0.000 0.220 129 G C -2.283 172.570 174.900 -0.079 0.000 0.990 129 G CA 0.109 45.186 45.100 -0.039 0.000 0.646 129 G HN 0.575 8.873 8.290 0.014 0.000 0.517 130 V N -6.113 113.762 119.914 -0.065 0.000 3.040 130 V HA 0.696 nan 4.120 nan 0.000 0.312 130 V C -0.769 175.317 176.094 -0.014 0.000 1.115 130 V CA -3.211 59.038 62.300 -0.085 0.000 0.998 130 V CB 2.232 33.938 31.823 -0.196 0.000 1.042 130 V HN -0.804 7.382 8.190 -0.007 0.000 0.433 131 T N 5.102 119.646 114.554 -0.017 0.000 2.780 131 T HA 0.278 nan 4.350 nan 0.000 0.294 131 T C -0.663 174.013 174.700 -0.040 0.000 0.949 131 T CA 0.243 62.324 62.100 -0.032 0.000 1.074 131 T CB 0.239 69.066 68.868 -0.068 0.000 0.910 131 T HN 0.453 8.584 8.240 -0.009 0.103 0.501 132 Q N 4.538 124.331 119.800 -0.011 0.000 2.185 132 Q HA 0.338 nan 4.340 nan 0.000 0.225 132 Q C -0.019 175.960 176.000 -0.035 0.000 0.983 132 Q CA -0.173 55.628 55.803 -0.003 0.000 0.950 132 Q CB 1.335 30.119 28.738 0.078 0.000 1.176 132 Q HN 0.355 8.631 8.270 0.009 0.000 0.510 133 N N -4.310 114.384 118.700 -0.010 0.000 2.741 133 N HA -0.311 nan 4.740 nan 0.000 0.250 133 N C -0.044 175.414 175.510 -0.086 0.000 1.115 133 N CA 0.903 53.953 53.050 -0.000 0.000 0.724 133 N CB -1.202 37.300 38.487 0.026 0.000 1.090 133 N HN 0.259 8.925 8.380 0.005 -0.283 0.558 134 G N -0.695 107.970 108.800 -0.225 0.000 2.484 134 G HA2 -0.171 nan 3.960 nan 0.000 0.235 134 G HA3 -0.171 nan 3.960 nan 0.000 0.235 134 G C -0.824 173.907 174.900 -0.281 0.000 1.282 134 G CA 0.283 45.093 45.100 -0.482 0.000 0.857 134 G HN -0.285 7.852 8.290 -0.207 0.029 0.571 135 G N -0.707 107.956 108.800 -0.227 0.000 2.766 135 G HA2 0.524 nan 3.960 nan 0.000 0.288 135 G HA3 0.524 nan 3.960 nan 0.000 0.288 135 G C -2.481 172.531 174.900 0.187 0.000 1.408 135 G CA -0.719 44.443 45.100 0.103 0.000 0.852 135 G HN -0.410 7.657 8.290 -0.372 0.000 0.487 136 S N -3.378 112.535 115.700 0.355 0.000 2.579 136 S HA 0.339 nan 4.470 nan 0.000 0.272 136 S C -0.391 174.335 174.600 0.210 0.000 1.141 136 S CA -1.889 56.527 58.200 0.361 0.000 0.843 136 S CB 1.893 65.511 63.200 0.697 0.000 1.122 136 S HN 0.272 8.756 8.310 0.359 0.042 0.468 137 N N 3.247 122.027 118.700 0.132 0.000 2.494 137 N HA -0.099 nan 4.740 nan 0.000 0.182 137 N C 0.640 176.178 175.510 0.047 0.000 1.076 137 N CA 1.759 54.852 53.050 0.072 0.000 0.908 137 N CB -0.278 38.234 38.487 0.040 0.000 0.967 137 N HN 0.534 8.993 8.380 0.132 0.000 0.449 138 A N -1.860 120.985 122.820 0.041 0.000 2.208 138 A HA 0.004 nan 4.320 nan 0.000 0.209 138 A C -0.598 176.993 177.584 0.012 0.000 1.161 138 A CA 0.868 52.892 52.037 -0.022 0.000 0.782 138 A CB 0.048 18.965 19.000 -0.139 0.000 0.816 138 A HN -0.292 7.880 8.150 0.074 0.022 0.477 139 c N -1.568 117.070 118.600 0.063 0.000 3.163 139 c HA 0.231 nan 4.570 nan 0.000 0.228 139 c C -1.628 172.490 174.090 0.047 0.000 1.593 139 c CA -1.328 55.009 56.329 0.014 0.000 1.489 139 c CB -1.574 40.911 42.510 -0.043 0.000 2.294 139 c HN -0.660 7.460 8.230 0.117 0.180 0.508 140 K N 1.363 121.792 120.400 0.048 0.000 2.453 140 K HA -0.220 nan 4.320 nan 0.000 0.280 140 K C -0.779 175.852 176.600 0.053 0.000 1.045 140 K CA 0.619 56.938 56.287 0.052 0.000 1.059 140 K CB 0.196 32.722 32.500 0.043 0.000 0.901 140 K HN 0.067 8.341 8.250 0.040 0.000 0.475 141 R N 7.754 128.288 120.500 0.056 0.000 2.275 141 R HA 0.092 nan 4.340 nan 0.000 0.326 141 R C -0.263 176.066 176.300 0.048 0.000 0.973 141 R CA -1.080 55.052 56.100 0.054 0.000 0.854 141 R CB 0.715 31.050 30.300 0.058 0.000 1.156 141 R HN -0.247 8.059 8.270 0.060 0.000 0.487 142 G N 8.203 117.031 108.800 0.046 0.000 2.527 142 G HA2 -0.327 nan 3.960 nan 0.000 0.268 142 G HA3 -0.327 nan 3.960 nan 0.000 0.268 142 G C -1.790 173.131 174.900 0.035 0.000 1.175 142 G CA 0.062 45.185 45.100 0.039 0.000 0.962 142 G HN 0.083 8.404 8.290 0.051 0.000 0.560 143 P HA 0.039 nan 4.420 nan 0.000 0.224 143 P C -0.611 176.706 177.300 0.028 0.000 1.157 143 P CA 0.456 63.571 63.100 0.026 0.000 0.799 143 P CB 0.694 32.407 31.700 0.022 0.000 0.809 144 G N -1.134 107.685 108.800 0.031 0.000 2.557 144 G HA2 0.081 nan 3.960 nan 0.000 0.292 144 G HA3 0.081 nan 3.960 nan 0.000 0.292 144 G C -0.717 174.209 174.900 0.043 0.000 1.237 144 G CA -1.616 43.503 45.100 0.032 0.000 0.978 144 G HN -0.714 7.546 8.290 0.033 0.050 0.498 145 S N -0.017 115.709 115.700 0.045 0.000 2.584 145 S HA 0.227 nan 4.470 nan 0.000 0.270 145 S C 0.011 174.664 174.600 0.087 0.000 1.346 145 S CA 1.284 59.524 58.200 0.067 0.000 1.018 145 S CB 0.513 63.746 63.200 0.054 0.000 0.899 145 S HN 0.144 8.474 8.310 0.033 0.000 0.542 146 G N -0.437 108.443 108.800 0.134 0.000 2.682 146 G HA2 0.352 nan 3.960 nan 0.000 0.303 146 G HA3 0.352 nan 3.960 nan 0.000 0.303 146 G C -3.410 171.664 174.900 0.290 0.000 1.341 146 G CA 0.102 45.297 45.100 0.159 0.000 0.784 146 G HN 0.514 8.899 8.290 0.159 0.000 0.497 147 F N -2.713 117.237 119.950 -0.000 0.000 2.985 147 F HA 0.371 nan 4.527 nan 0.000 0.322 147 F C -2.037 173.684 175.800 -0.132 0.000 1.187 147 F CA -2.246 55.712 58.000 -0.071 0.000 0.910 147 F CB 3.802 42.875 39.000 0.121 0.000 1.411 147 F HN -0.204 8.217 8.300 0.202 0.000 0.492 148 F N 1.179 120.907 119.950 -0.370 0.000 2.578 148 F HA -0.092 nan 4.527 nan 0.000 0.376 148 F C 1.454 177.236 175.800 -0.029 0.000 1.085 148 F CA 0.790 58.645 58.000 -0.243 0.000 1.260 148 F CB -0.203 38.547 39.000 -0.416 0.000 1.095 148 F HN 0.075 7.502 8.300 -1.455 0.000 0.573 149 S N 5.980 121.751 115.700 0.118 0.000 2.419 149 S HA -0.374 nan 4.470 nan 0.000 0.235 149 S C 1.226 175.831 174.600 0.008 0.000 1.019 149 S CA 2.770 61.011 58.200 0.068 0.000 0.982 149 S CB -0.041 63.169 63.200 0.018 0.000 0.789 149 S HN 0.724 8.969 8.310 0.097 0.123 0.490 150 R N -0.891 119.581 120.500 -0.047 0.000 2.359 150 R HA 0.214 nan 4.340 nan 0.000 0.231 150 R C -1.709 174.615 176.300 0.039 0.000 0.913 150 R CA -0.564 55.404 56.100 -0.220 0.000 1.075 150 R CB 0.390 30.461 30.300 -0.382 0.000 1.087 150 R HN -0.645 7.608 8.270 0.018 0.028 0.515 151 L N -2.909 118.421 121.223 0.178 0.000 2.309 151 L HA 0.520 nan 4.340 nan 0.000 0.261 151 L C -2.433 174.630 176.870 0.322 0.000 1.021 151 L CA -1.474 53.520 54.840 0.257 0.000 0.823 151 L CB 3.879 46.094 42.059 0.261 0.000 1.366 151 L HN -0.544 7.758 8.230 0.219 0.059 0.423 152 N N -0.766 118.073 118.700 0.231 0.000 2.549 152 N HA 0.255 nan 4.740 nan 0.000 0.281 152 N C -2.159 173.387 175.510 0.061 0.000 1.084 152 N CA -0.923 52.214 53.050 0.145 0.000 0.862 152 N CB 1.915 40.452 38.487 0.084 0.000 1.333 152 N HN 0.204 8.690 8.380 0.177 0.000 0.523 153 W N 6.718 127.880 121.300 -0.230 0.000 2.419 153 W HA 0.234 nan 4.660 nan 0.000 0.312 153 W C -1.974 174.404 176.519 -0.235 0.000 1.323 153 W CA -1.667 55.467 57.345 -0.351 0.000 1.293 153 W CB 0.200 29.194 29.460 -0.776 0.000 1.324 153 W HN 0.452 8.678 8.180 0.077 0.000 0.512 154 L N 8.685 130.026 121.223 0.197 0.000 2.309 154 L HA 0.562 nan 4.340 nan 0.000 0.282 154 L C -1.134 175.896 176.870 0.266 0.000 1.036 154 L CA -0.744 54.149 54.840 0.088 0.000 0.806 154 L CB 0.851 42.898 42.059 -0.020 0.000 1.220 154 L HN -0.380 8.033 8.230 0.306 0.000 0.429 155 T N -1.968 112.647 114.554 0.101 0.000 2.888 155 T HA 0.671 nan 4.350 nan 0.000 0.288 155 T C -0.676 174.128 174.700 0.174 0.000 1.063 155 T CA -2.227 59.930 62.100 0.094 0.000 1.010 155 T CB 3.005 71.715 68.868 -0.263 0.000 1.214 155 T HN 0.458 8.691 8.240 -0.013 0.000 0.533 156 K N -0.048 120.451 120.400 0.166 0.000 2.286 156 K HA 0.085 nan 4.320 nan 0.000 0.256 156 K C -0.391 176.232 176.600 0.039 0.000 0.999 156 K CA 0.435 56.823 56.287 0.168 0.000 0.908 156 K CB 0.370 32.942 32.500 0.120 0.000 0.981 156 K HN 0.087 8.365 8.250 0.047 0.000 0.500 157 S N 1.453 117.170 115.700 0.027 0.000 2.474 157 S HA 0.159 nan 4.470 nan 0.000 0.321 157 S C 0.100 174.703 174.600 0.005 0.000 1.080 157 S CA -1.291 56.909 58.200 -0.000 0.000 1.106 157 S CB 0.594 63.790 63.200 -0.008 0.000 0.984 157 S HN 0.022 8.358 8.310 0.043 0.000 0.464 158 G N 7.997 116.794 108.800 -0.006 0.000 2.846 158 G HA2 -0.439 nan 3.960 nan 0.000 0.317 158 G HA3 -0.439 nan 3.960 nan 0.000 0.317 158 G C -0.218 174.684 174.900 0.005 0.000 1.210 158 G CA 1.865 46.964 45.100 -0.003 0.000 0.972 158 G HN 0.553 8.834 8.290 -0.016 0.000 0.567 159 S N 3.771 119.480 115.700 0.016 0.000 2.846 159 S HA 0.233 nan 4.470 nan 0.000 0.249 159 S C -1.110 173.517 174.600 0.044 0.000 1.028 159 S CA -0.596 57.618 58.200 0.023 0.000 1.043 159 S CB 1.610 64.820 63.200 0.017 0.000 0.990 159 S HN -0.134 8.186 8.310 0.016 0.000 0.564 160 T N 0.929 115.518 114.554 0.058 0.000 2.956 160 T HA 0.341 nan 4.350 nan 0.000 0.312 160 T C -3.138 171.646 174.700 0.139 0.000 1.151 160 T CA -0.278 61.876 62.100 0.090 0.000 1.024 160 T CB 2.825 71.728 68.868 0.059 0.000 1.140 160 T HN -0.350 7.918 8.240 0.046 0.000 0.473 161 Y N 3.802 124.130 120.300 0.047 0.000 2.338 161 Y HA 0.411 nan 4.550 nan 0.000 0.328 161 Y C -2.616 173.319 175.900 0.058 0.000 0.965 161 Y CA -3.705 54.434 58.100 0.066 0.000 1.208 161 Y CB 1.880 40.401 38.460 0.101 0.000 1.132 161 Y HN 0.336 8.770 8.280 0.257 0.000 0.469 162 P HA 0.026 nan 4.420 nan 0.000 0.277 162 P C -1.615 175.723 177.300 0.064 0.000 1.276 162 P CA -0.888 62.215 63.100 0.006 0.000 0.788 162 P CB 1.046 32.716 31.700 -0.050 0.000 1.114 163 V N -0.637 119.319 119.914 0.071 0.000 2.387 163 V HA -0.043 nan 4.120 nan 0.000 0.260 163 V C -0.082 176.046 176.094 0.056 0.000 1.054 163 V CA -0.098 62.255 62.300 0.089 0.000 0.967 163 V CB -0.785 31.076 31.823 0.064 0.000 1.036 163 V HN 0.005 8.226 8.190 0.052 0.000 0.481 164 L N 8.825 130.095 121.223 0.078 0.000 2.380 164 L HA 0.063 nan 4.340 nan 0.000 0.273 164 L C -0.725 176.203 176.870 0.097 0.000 1.138 164 L CA 0.175 55.078 54.840 0.104 0.000 0.832 164 L CB 0.741 42.919 42.059 0.200 0.000 1.124 164 L HN 0.590 8.897 8.230 0.128 0.000 0.454 165 N N 3.739 122.477 118.700 0.064 0.000 2.675 165 N HA 0.214 nan 4.740 nan 0.000 0.254 165 N C -1.328 174.181 175.510 -0.001 0.000 1.224 165 N CA -0.087 52.980 53.050 0.028 0.000 0.777 165 N CB 0.995 39.486 38.487 0.007 0.000 1.256 165 N HN -0.054 8.356 8.380 0.050 0.000 0.531 166 V N 0.174 120.089 119.914 0.002 0.000 2.994 166 V HA 0.750 nan 4.120 nan 0.000 0.318 166 V C -2.543 173.533 176.094 -0.030 0.000 1.085 166 V CA -2.642 59.619 62.300 -0.065 0.000 0.998 166 V CB 4.130 35.825 31.823 -0.213 0.000 1.063 166 V HN 0.653 8.873 8.190 0.050 0.000 0.447 167 T N 2.078 116.599 114.554 -0.054 0.000 2.916 167 T HA 0.575 nan 4.350 nan 0.000 0.305 167 T C -1.801 172.844 174.700 -0.092 0.000 1.119 167 T CA 0.058 62.129 62.100 -0.050 0.000 1.008 167 T CB 1.369 70.201 68.868 -0.061 0.000 1.129 167 T HN -0.097 8.086 8.240 -0.096 0.000 0.480 168 M N 6.318 125.871 119.600 -0.078 0.000 2.124 168 M HA 0.622 nan 4.480 nan 0.000 0.280 168 M C -2.983 173.277 176.300 -0.066 0.000 0.954 168 M CA -2.974 52.247 55.300 -0.131 0.000 0.958 168 M CB 4.037 36.542 32.600 -0.158 0.000 1.611 168 M HN 0.742 9.001 8.290 -0.051 0.000 0.449 169 P HA 0.260 nan 4.420 nan 0.000 0.279 169 P C -1.815 175.447 177.300 -0.064 0.000 1.239 169 P CA -0.813 62.251 63.100 -0.061 0.000 0.789 169 P CB 0.572 32.229 31.700 -0.072 0.000 0.933 170 N N 2.148 120.806 118.700 -0.070 0.000 2.469 170 N HA 0.056 nan 4.740 nan 0.000 0.239 170 N C -0.192 175.219 175.510 -0.164 0.000 1.053 170 N CA -1.157 51.813 53.050 -0.134 0.000 0.937 170 N CB 0.401 38.813 38.487 -0.124 0.000 1.163 170 N HN 0.175 8.522 8.380 -0.054 0.000 0.509 171 N N 4.923 123.510 118.700 -0.189 0.000 2.254 171 N HA 0.017 nan 4.740 nan 0.000 0.190 171 N C -0.215 175.161 175.510 -0.223 0.000 1.107 171 N CA 0.492 53.443 53.050 -0.165 0.000 0.869 171 N CB 1.610 40.028 38.487 -0.115 0.000 0.983 171 N HN 0.267 8.524 8.380 -0.205 0.000 0.487 172 D N 0.461 120.630 120.400 -0.385 0.000 2.440 172 D HA 0.122 nan 4.640 nan 0.000 0.269 172 D C -1.063 174.928 176.300 -0.514 0.000 1.249 172 D CA -0.223 53.456 54.000 -0.534 0.000 1.055 172 D CB 0.714 40.860 40.800 -1.090 0.000 1.104 172 D HN -0.488 7.758 8.370 -0.445 -0.143 0.561 173 N N -1.904 116.511 118.700 -0.476 0.000 2.328 173 N HA 0.062 nan 4.740 nan 0.000 0.247 173 N C -1.539 173.910 175.510 -0.101 0.000 1.165 173 N CA -0.113 52.814 53.050 -0.204 0.000 0.873 173 N CB -0.109 38.350 38.487 -0.046 0.000 1.125 173 N HN 0.251 8.318 8.380 -0.523 0.000 0.513 174 F N -3.029 116.899 119.950 -0.036 0.000 2.650 174 F HA 0.194 nan 4.527 nan 0.000 0.320 174 F C -1.931 173.838 175.800 -0.051 0.000 1.091 174 F CA -2.053 55.929 58.000 -0.030 0.000 0.962 174 F CB 1.904 40.895 39.000 -0.016 0.000 1.363 174 F HN -0.844 6.811 8.300 -0.963 0.068 0.482 175 D N -0.025 120.526 120.400 0.252 0.000 2.313 175 D HA 0.161 nan 4.640 nan 0.000 0.247 175 D C -0.687 175.741 176.300 0.213 0.000 1.094 175 D CA -0.187 53.907 54.000 0.157 0.000 0.925 175 D CB 1.137 42.018 40.800 0.134 0.000 1.188 175 D HN 0.094 8.614 8.370 0.250 0.000 0.430 176 K N -0.475 119.972 120.400 0.079 0.000 2.323 176 K HA 0.662 nan 4.320 nan 0.000 0.259 176 K C -1.444 175.198 176.600 0.070 0.000 0.947 176 K CA -1.254 55.006 56.287 -0.045 0.000 0.819 176 K CB 2.715 34.980 32.500 -0.393 0.000 1.109 176 K HN 0.108 8.408 8.250 0.083 0.000 0.429 177 L N 5.529 126.840 121.223 0.145 0.000 2.264 177 L HA 0.480 nan 4.340 nan 0.000 0.289 177 L C -2.170 174.854 176.870 0.255 0.000 1.044 177 L CA -0.956 54.035 54.840 0.251 0.000 0.807 177 L CB 1.701 43.899 42.059 0.231 0.000 1.192 177 L HN 0.467 8.822 8.230 0.208 0.000 0.425 178 Y N 7.088 127.681 120.300 0.488 0.000 2.331 178 Y HA 0.283 nan 4.550 nan 0.000 0.338 178 Y C -1.130 175.090 175.900 0.533 0.000 0.992 178 Y CA -0.997 57.431 58.100 0.546 0.000 1.121 178 Y CB 2.262 41.032 38.460 0.517 0.000 1.184 178 Y HN 0.876 9.535 8.280 0.633 0.000 0.469 179 I N 4.604 125.551 120.570 0.629 0.000 2.336 179 I HA 0.433 nan 4.170 nan 0.000 0.292 179 I C -0.908 175.451 176.117 0.403 0.000 0.991 179 I CA -2.175 59.339 61.300 0.356 0.000 1.227 179 I CB 0.257 38.379 38.000 0.202 0.000 1.366 179 I HN 0.383 9.023 8.210 0.717 0.000 0.466 180 W N 2.228 123.650 121.300 0.204 0.000 3.098 180 W HA 0.773 nan 4.660 nan 0.000 0.367 180 W C -2.659 173.925 176.519 0.109 0.000 1.163 180 W CA -1.714 55.709 57.345 0.130 0.000 1.113 180 W CB 2.124 31.651 29.460 0.112 0.000 1.501 180 W HN 0.476 8.513 8.180 -0.239 0.000 0.598 181 G N -3.305 105.787 108.800 0.487 0.000 2.554 181 G HA2 0.668 nan 3.960 nan 0.000 0.306 181 G HA3 0.668 nan 3.960 nan 0.000 0.306 181 G C -3.427 171.663 174.900 0.317 0.000 1.320 181 G CA 0.175 45.447 45.100 0.287 0.000 0.800 181 G HN 0.080 8.712 8.290 0.570 0.000 0.481 182 I N -1.492 119.171 120.570 0.154 0.000 2.769 182 I HA 0.659 nan 4.170 nan 0.000 0.298 182 I C -2.657 173.356 176.117 -0.173 0.000 1.128 182 I CA -2.169 59.123 61.300 -0.013 0.000 1.031 182 I CB 3.998 42.005 38.000 0.011 0.000 1.235 182 I HN 0.078 8.358 8.210 0.116 0.000 0.423 183 H N 7.892 126.762 119.070 -0.334 0.000 2.488 183 H HA 0.404 nan 4.556 nan 0.000 0.322 183 H C -1.417 173.760 175.328 -0.251 0.000 1.078 183 H CA -2.060 53.822 56.048 -0.277 0.000 1.260 183 H CB 1.215 30.858 29.762 -0.199 0.000 1.425 183 H HN 0.318 8.484 8.280 -0.191 0.000 0.471 184 H N 7.869 126.730 119.070 -0.349 0.000 2.741 184 H HA 0.351 nan 4.556 nan 0.000 0.282 184 H C -2.017 173.096 175.328 -0.358 0.000 1.122 184 H CA -1.852 54.059 56.048 -0.228 0.000 1.293 184 H CB -0.143 29.563 29.762 -0.093 0.000 1.415 184 H HN 0.609 8.658 8.280 -0.385 0.000 0.472 185 P HA 0.018 nan 4.420 nan 0.000 0.272 185 P C -0.203 177.152 177.300 0.093 0.000 1.230 185 P CA 0.073 63.208 63.100 0.060 0.000 0.788 185 P CB 0.895 32.734 31.700 0.231 0.000 0.949 186 S N -0.700 115.073 115.700 0.123 0.000 2.395 186 S HA -0.057 nan 4.470 nan 0.000 0.225 186 S C -0.624 174.035 174.600 0.098 0.000 1.027 186 S CA 2.356 60.619 58.200 0.105 0.000 0.965 186 S CB 0.393 63.663 63.200 0.116 0.000 0.812 186 S HN -0.041 8.840 8.310 0.163 -0.473 0.482 187 T N -5.688 108.930 114.554 0.106 0.000 2.906 187 T HA 0.296 nan 4.350 nan 0.000 0.295 187 T C 0.357 175.111 174.700 0.089 0.000 1.075 187 T CA -2.006 60.146 62.100 0.088 0.000 1.005 187 T CB 3.334 72.250 68.868 0.081 0.000 1.136 187 T HN -0.584 7.732 8.240 0.126 0.000 0.498 188 N N 2.614 121.357 118.700 0.073 0.000 2.205 188 N HA -0.452 nan 4.740 nan 0.000 0.186 188 N C 1.547 177.096 175.510 0.065 0.000 1.015 188 N CA 4.061 57.153 53.050 0.069 0.000 0.862 188 N CB -0.200 38.319 38.487 0.054 0.000 0.986 188 N HN 0.555 8.974 8.380 0.064 0.000 0.429 189 Q N -0.071 119.763 119.800 0.057 0.000 2.030 189 Q HA -0.290 nan 4.340 nan 0.000 0.204 189 Q C 2.151 178.179 176.000 0.048 0.000 0.986 189 Q CA 3.580 59.410 55.803 0.046 0.000 0.843 189 Q CB -0.387 28.378 28.738 0.044 0.000 0.904 189 Q HN 0.321 8.613 8.270 0.058 0.012 0.420 190 E N -0.204 120.038 120.200 0.071 0.000 2.097 190 E HA -0.475 nan 4.350 nan 0.000 0.196 190 E C 1.953 178.596 176.600 0.071 0.000 1.000 190 E CA 3.014 59.464 56.400 0.082 0.000 0.804 190 E CB -0.188 29.600 29.700 0.147 0.000 0.740 190 E HN -0.359 7.983 8.360 0.081 0.066 0.454 191 Q N -1.195 118.677 119.800 0.121 0.000 2.030 191 Q HA -0.343 nan 4.340 nan 0.000 0.204 191 Q C 2.388 178.437 176.000 0.082 0.000 0.986 191 Q CA 3.130 59.035 55.803 0.170 0.000 0.843 191 Q CB -0.273 28.562 28.738 0.162 0.000 0.904 191 Q HN -0.161 8.177 8.270 0.122 0.005 0.420 192 T N -3.016 111.566 114.554 0.047 0.000 2.904 192 T HA -0.155 nan 4.350 nan 0.000 0.267 192 T C 3.036 177.720 174.700 -0.027 0.000 1.059 192 T CA 3.672 65.785 62.100 0.022 0.000 1.137 192 T CB -0.867 68.018 68.868 0.029 0.000 0.879 192 T HN -0.130 8.144 8.240 0.056 0.000 0.467 193 S N 4.501 120.173 115.700 -0.047 0.000 2.356 193 S HA -0.265 nan 4.470 nan 0.000 0.223 193 S C 1.491 175.989 174.600 -0.170 0.000 1.032 193 S CA 3.552 61.704 58.200 -0.080 0.000 1.005 193 S CB -0.486 62.675 63.200 -0.066 0.000 0.867 193 S HN 0.077 8.374 8.310 -0.023 0.000 0.449 194 L N -2.783 118.248 121.223 -0.321 0.000 2.068 194 L HA -0.115 nan 4.340 nan 0.000 0.204 194 L C 1.518 177.994 176.870 -0.655 0.000 1.076 194 L CA 3.035 57.489 54.840 -0.642 0.000 0.753 194 L CB 0.808 42.174 42.059 -1.154 0.000 0.910 194 L HN -0.168 7.902 8.230 -0.267 0.000 0.439 195 Y N -7.048 113.228 120.300 -0.040 0.000 2.557 195 Y HA 0.068 nan 4.550 nan 0.000 0.247 195 Y C 0.682 176.532 175.900 -0.084 0.000 1.164 195 Y CA -0.120 57.890 58.100 -0.149 0.000 1.218 195 Y CB -0.406 37.869 38.460 -0.308 0.000 1.210 195 Y HN 0.229 8.303 8.280 -0.343 0.000 0.529 196 V N -2.375 117.567 119.914 0.046 0.000 0.558 196 V HA -0.638 nan 4.120 nan 0.000 0.092 196 V C 0.496 176.627 176.094 0.061 0.000 2.022 196 V CA 3.020 65.355 62.300 0.059 0.000 3.478 196 V CB -1.122 30.758 31.823 0.095 0.000 0.770 196 V HN -0.285 7.804 8.190 -0.012 0.094 0.801 197 Q N -0.261 119.578 119.800 0.064 0.000 2.304 197 Q HA -0.058 nan 4.340 nan 0.000 0.301 197 Q C -0.308 175.723 176.000 0.051 0.000 1.063 197 Q CA 0.232 56.064 55.803 0.048 0.000 0.947 197 Q CB 0.502 29.257 28.738 0.027 0.000 1.201 197 Q HN -0.167 8.096 8.270 0.070 0.049 0.389 198 A N 3.263 126.110 122.820 0.045 0.000 2.206 198 A HA -0.065 nan 4.320 nan 0.000 0.211 198 A C -0.793 176.818 177.584 0.046 0.000 1.158 198 A CA 1.245 53.311 52.037 0.049 0.000 0.761 198 A CB 0.216 19.241 19.000 0.041 0.000 0.801 198 A HN 0.177 8.351 8.150 0.040 0.000 0.473 199 S N -2.843 112.876 115.700 0.031 0.000 2.750 199 S HA 0.107 nan 4.470 nan 0.000 0.276 199 S C -0.777 173.814 174.600 -0.014 0.000 1.165 199 S CA -0.496 57.714 58.200 0.017 0.000 1.047 199 S CB 1.256 64.466 63.200 0.017 0.000 1.056 199 S HN -0.685 7.587 8.310 0.026 0.054 0.481 200 G N 1.911 110.683 108.800 -0.048 0.000 2.563 200 G HA2 0.291 nan 3.960 nan 0.000 0.283 200 G HA3 0.291 nan 3.960 nan 0.000 0.283 200 G C -1.920 172.926 174.900 -0.089 0.000 1.309 200 G CA -0.582 44.445 45.100 -0.122 0.000 1.022 200 G HN 0.053 8.325 8.290 -0.030 0.000 0.501 201 R N -2.025 118.411 120.500 -0.106 0.000 2.736 201 R HA 0.225 nan 4.340 nan 0.000 0.250 201 R C -2.196 174.049 176.300 -0.091 0.000 1.098 201 R CA 0.380 56.435 56.100 -0.075 0.000 0.978 201 R CB 3.147 33.419 30.300 -0.047 0.000 1.263 201 R HN -0.340 7.840 8.270 -0.150 0.000 0.460 202 V N 6.183 126.036 119.914 -0.102 0.000 2.531 202 V HA 0.669 nan 4.120 nan 0.000 0.301 202 V C -2.014 173.967 176.094 -0.189 0.000 1.034 202 V CA -0.951 61.258 62.300 -0.151 0.000 0.865 202 V CB 3.115 34.849 31.823 -0.147 0.000 0.995 202 V HN 0.685 8.823 8.190 -0.087 0.000 0.424 203 T N 9.430 123.855 114.554 -0.214 0.000 2.847 203 T HA 0.611 nan 4.350 nan 0.000 0.291 203 T C -2.000 172.521 174.700 -0.299 0.000 0.998 203 T CA -0.532 61.444 62.100 -0.207 0.000 0.967 203 T CB 1.218 70.014 68.868 -0.120 0.000 0.954 203 T HN 0.744 8.869 8.240 -0.191 0.000 0.441 204 V N 7.834 127.519 119.914 -0.381 0.000 2.487 204 V HA 0.801 nan 4.120 nan 0.000 0.298 204 V C -1.903 174.076 176.094 -0.192 0.000 1.028 204 V CA -1.551 60.495 62.300 -0.424 0.000 0.860 204 V CB 1.799 33.088 31.823 -0.890 0.000 0.991 204 V HN 0.847 8.846 8.190 -0.319 0.000 0.427 205 S N 6.590 122.207 115.700 -0.138 0.000 2.588 205 S HA 0.869 nan 4.470 nan 0.000 0.275 205 S C -1.389 173.183 174.600 -0.046 0.000 1.130 205 S CA -1.492 56.666 58.200 -0.070 0.000 0.855 205 S CB 3.357 66.518 63.200 -0.065 0.000 1.116 205 S HN 0.391 8.605 8.310 -0.160 0.000 0.472 206 T N -3.736 110.807 114.554 -0.018 0.000 2.742 206 T HA 0.629 nan 4.350 nan 0.000 0.282 206 T C 1.530 176.226 174.700 -0.008 0.000 1.025 206 T CA -1.856 60.241 62.100 -0.005 0.000 1.020 206 T CB 2.928 71.812 68.868 0.025 0.000 1.317 206 T HN 0.560 8.791 8.240 -0.015 0.000 0.538 207 R N -0.103 120.394 120.500 -0.004 0.000 2.152 207 R HA -0.226 nan 4.340 nan 0.000 0.232 207 R C 1.521 177.821 176.300 -0.001 0.000 1.117 207 R CA 2.827 58.923 56.100 -0.006 0.000 0.981 207 R CB 0.131 30.428 30.300 -0.006 0.000 0.870 207 R HN 0.453 9.203 8.270 -0.001 -0.481 0.451 208 R N -3.467 117.037 120.500 0.007 0.000 2.265 208 R HA 0.004 nan 4.340 nan 0.000 0.194 208 R C -0.210 176.095 176.300 0.008 0.000 0.931 208 R CA 0.792 56.899 56.100 0.011 0.000 1.032 208 R CB 0.751 31.064 30.300 0.022 0.000 0.980 208 R HN 0.068 8.309 8.270 0.012 0.037 0.497 209 S N -2.773 112.930 115.700 0.004 0.000 2.656 209 S HA 0.268 nan 4.470 nan 0.000 0.273 209 S C -2.298 172.295 174.600 -0.012 0.000 1.168 209 S CA -0.995 57.204 58.200 -0.002 0.000 0.817 209 S CB 2.333 65.535 63.200 0.003 0.000 1.146 209 S HN -0.648 7.559 8.310 0.003 0.105 0.475 210 Q N -3.557 116.232 119.800 -0.019 0.000 2.426 210 Q HA 0.565 nan 4.340 nan 0.000 0.278 210 Q C -1.789 174.193 176.000 -0.030 0.000 1.007 210 Q CA -0.490 55.295 55.803 -0.031 0.000 0.850 210 Q CB 3.315 32.030 28.738 -0.038 0.000 1.427 210 Q HN 0.057 8.316 8.270 -0.018 0.000 0.391 211 Q N 0.420 120.200 119.800 -0.034 0.000 2.347 211 Q HA 0.416 nan 4.340 nan 0.000 0.271 211 Q C -1.875 174.084 176.000 -0.068 0.000 1.064 211 Q CA -0.561 55.225 55.803 -0.029 0.000 0.800 211 Q CB 4.616 33.385 28.738 0.052 0.000 1.304 211 Q HN 0.514 8.752 8.270 -0.052 0.000 0.438 212 T N 5.321 119.833 114.554 -0.071 0.000 2.841 212 T HA 0.722 nan 4.350 nan 0.000 0.285 212 T C -1.045 173.606 174.700 -0.082 0.000 0.991 212 T CA -0.664 61.387 62.100 -0.082 0.000 0.966 212 T CB 0.778 69.609 68.868 -0.062 0.000 0.962 212 T HN 0.064 8.267 8.240 -0.062 0.000 0.438 213 I N 6.379 126.895 120.570 -0.090 0.000 2.465 213 I HA 0.350 nan 4.170 nan 0.000 0.291 213 I C -1.982 174.116 176.117 -0.032 0.000 1.014 213 I CA -1.598 59.655 61.300 -0.079 0.000 1.093 213 I CB 3.664 41.559 38.000 -0.175 0.000 1.267 213 I HN 0.907 9.062 8.210 -0.092 0.000 0.431 214 I N 0.640 121.214 120.570 0.006 0.000 2.441 214 I HA 0.640 nan 4.170 nan 0.000 0.295 214 I C -1.991 174.163 176.117 0.062 0.000 0.994 214 I CA -3.757 57.548 61.300 0.010 0.000 1.144 214 I CB 1.459 39.465 38.000 0.012 0.000 1.314 214 I HN -0.122 8.103 8.210 0.026 0.000 0.445 215 P HA 0.050 nan 4.420 nan 0.000 0.272 215 P C -2.179 175.267 177.300 0.243 0.000 1.254 215 P CA -0.421 62.736 63.100 0.096 0.000 0.795 215 P CB 0.760 32.427 31.700 -0.055 0.000 1.022 216 N N -1.396 117.582 118.700 0.463 0.000 2.480 216 N HA 0.272 nan 4.740 nan 0.000 0.289 216 N C -0.963 174.628 175.510 0.135 0.000 1.073 216 N CA -0.406 52.748 53.050 0.173 0.000 0.885 216 N CB 3.364 41.855 38.487 0.005 0.000 1.421 216 N HN 0.212 9.247 8.380 1.093 0.000 0.503 217 I N 2.503 123.129 120.570 0.093 0.000 2.396 217 I HA 0.351 nan 4.170 nan 0.000 0.292 217 I C 0.094 176.243 176.117 0.053 0.000 0.999 217 I CA 0.190 61.539 61.300 0.082 0.000 1.310 217 I CB 0.824 38.873 38.000 0.083 0.000 1.404 217 I HN 0.368 8.625 8.210 0.077 0.000 0.496 218 G N 5.183 114.015 108.800 0.053 0.000 2.340 218 G HA2 -0.114 nan 3.960 nan 0.000 0.300 218 G HA3 -0.114 nan 3.960 nan 0.000 0.300 218 G C -2.704 172.224 174.900 0.047 0.000 1.488 218 G CA -0.261 44.863 45.100 0.041 0.000 0.878 218 G HN -0.124 8.205 8.290 0.065 0.000 0.618 219 S N 0.516 116.246 115.700 0.051 0.000 2.523 219 S HA 0.535 nan 4.470 nan 0.000 0.275 219 S C -0.555 174.075 174.600 0.050 0.000 1.281 219 S CA -0.433 57.806 58.200 0.065 0.000 1.050 219 S CB 0.860 64.107 63.200 0.078 0.000 0.937 219 S HN 0.014 8.351 8.310 0.045 0.000 0.492 220 R N 3.623 124.157 120.500 0.056 0.000 2.810 220 R HA 0.582 nan 4.340 nan 0.000 0.245 220 R C -2.219 174.126 176.300 0.075 0.000 1.168 220 R CA -2.873 53.252 56.100 0.042 0.000 1.096 220 R CB -0.134 30.179 30.300 0.021 0.000 1.259 220 R HN -0.284 8.026 8.270 0.067 0.000 0.518 221 P HA -0.050 nan 4.420 nan 0.000 0.268 221 P C -0.707 176.694 177.300 0.168 0.000 1.204 221 P CA -0.424 62.742 63.100 0.108 0.000 0.768 221 P CB 0.393 32.133 31.700 0.067 0.000 0.842 222 W N 2.859 124.152 121.300 -0.013 0.000 2.520 222 W HA -0.155 nan 4.660 nan 0.000 0.337 222 W C -1.396 175.109 176.519 -0.024 0.000 1.406 222 W CA 1.568 58.904 57.345 -0.015 0.000 1.318 222 W CB 0.368 29.821 29.460 -0.011 0.000 1.338 222 W HN 0.150 8.547 8.180 0.362 0.000 0.570 223 V N 9.347 129.213 119.914 -0.080 0.000 2.525 223 V HA 0.181 nan 4.120 nan 0.000 0.299 223 V C -0.720 175.215 176.094 -0.265 0.000 1.034 223 V CA -0.918 61.324 62.300 -0.096 0.000 0.863 223 V CB 2.494 34.274 31.823 -0.072 0.000 0.999 223 V HN 0.661 8.620 8.190 -0.208 0.107 0.423 224 R N 7.216 127.596 120.500 -0.201 0.000 3.322 224 R HA -0.379 nan 4.340 nan 0.000 0.253 224 R C -0.392 175.651 176.300 -0.429 0.000 0.987 224 R CA 0.555 56.521 56.100 -0.224 0.000 0.666 224 R CB -1.378 28.827 30.300 -0.159 0.000 1.072 224 R HN 0.799 9.020 8.270 -0.082 0.000 0.447 225 G N -6.418 101.881 108.800 -0.835 0.000 2.179 225 G HA2 -0.394 nan 3.960 nan 0.000 0.260 225 G HA3 -0.394 nan 3.960 nan 0.000 0.260 225 G C -1.240 172.750 174.900 -1.515 0.000 0.977 225 G CA 0.127 44.446 45.100 -1.302 0.000 0.641 225 G HN -0.103 7.636 8.290 -0.899 0.011 0.533 226 L N -1.140 119.483 121.223 -1.001 0.000 2.354 226 L HA 0.335 nan 4.340 nan 0.000 0.269 226 L C -0.134 176.547 176.870 -0.315 0.000 1.005 226 L CA -1.186 53.309 54.840 -0.575 0.000 0.819 226 L CB 2.281 44.062 42.059 -0.465 0.000 1.311 226 L HN -0.301 7.228 8.230 -0.846 0.194 0.423 227 S N 1.022 116.660 115.700 -0.102 0.000 2.539 227 S HA 0.035 nan 4.470 nan 0.000 0.221 227 S C -0.407 174.223 174.600 0.049 0.000 0.987 227 S CA 0.693 58.915 58.200 0.036 0.000 0.929 227 S CB 0.818 64.094 63.200 0.128 0.000 0.832 227 S HN 0.629 8.887 8.310 -0.086 0.000 0.492 228 S N 2.917 118.656 115.700 0.065 0.000 2.681 228 S HA 0.430 nan 4.470 nan 0.000 0.270 228 S C -0.607 174.092 174.600 0.164 0.000 1.209 228 S CA 0.177 58.453 58.200 0.126 0.000 0.988 228 S CB 1.115 64.472 63.200 0.262 0.000 1.006 228 S HN -0.232 8.106 8.310 0.047 0.000 0.558 229 R N -2.618 118.010 120.500 0.215 0.000 2.764 229 R HA 0.688 nan 4.340 nan 0.000 0.270 229 R C -2.133 174.353 176.300 0.310 0.000 1.014 229 R CA -2.081 54.193 56.100 0.289 0.000 0.904 229 R CB 4.587 34.998 30.300 0.185 0.000 1.236 229 R HN -0.219 8.111 8.270 0.101 0.000 0.466 230 I N -3.559 117.207 120.570 0.327 0.000 2.509 230 I HA 0.791 nan 4.170 nan 0.000 0.293 230 I C -1.538 174.687 176.117 0.180 0.000 1.020 230 I CA -2.167 59.236 61.300 0.172 0.000 1.088 230 I CB 3.095 41.136 38.000 0.068 0.000 1.267 230 I HN 0.204 8.647 8.210 0.389 0.000 0.430 231 S N 3.852 119.628 115.700 0.127 0.000 2.489 231 S HA 0.682 nan 4.470 nan 0.000 0.291 231 S C -1.071 173.407 174.600 -0.203 0.000 1.151 231 S CA -0.932 57.278 58.200 0.016 0.000 1.082 231 S CB 1.502 64.760 63.200 0.097 0.000 1.019 231 S HN 0.024 8.383 8.310 0.081 0.000 0.492 232 I N 3.442 123.789 120.570 -0.372 0.000 2.385 232 I HA 0.415 nan 4.170 nan 0.000 0.294 232 I C -1.489 174.129 176.117 -0.830 0.000 0.988 232 I CA -1.516 59.514 61.300 -0.450 0.000 1.265 232 I CB -0.089 37.715 38.000 -0.327 0.000 1.388 232 I HN 0.314 8.356 8.210 -0.280 0.000 0.480 233 Y N 4.084 124.022 120.300 -0.602 0.000 2.665 233 Y HA 0.309 nan 4.550 nan 0.000 0.336 233 Y C -1.921 173.543 175.900 -0.726 0.000 1.085 233 Y CA -1.686 55.900 58.100 -0.857 0.000 1.096 233 Y CB 4.555 41.992 38.460 -1.705 0.000 1.301 233 Y HN 0.553 8.480 8.280 -0.588 0.000 0.493 234 W N -3.636 117.443 121.300 -0.369 0.000 3.167 234 W HA 0.656 nan 4.660 nan 0.000 0.324 234 W C -2.078 174.549 176.519 0.180 0.000 1.230 234 W CA -1.960 55.326 57.345 -0.097 0.000 1.184 234 W CB 3.097 32.518 29.460 -0.064 0.000 1.414 234 W HN -0.022 7.801 8.180 -0.595 0.000 0.551 235 T N 2.791 117.680 114.554 0.558 0.000 2.991 235 T HA 0.305 nan 4.350 nan 0.000 0.303 235 T C -1.742 173.277 174.700 0.531 0.000 1.015 235 T CA -0.256 62.114 62.100 0.449 0.000 1.007 235 T CB 2.539 71.710 68.868 0.505 0.000 1.034 235 T HN 0.575 9.219 8.240 0.673 0.000 0.446 236 I N 5.506 126.340 120.570 0.441 0.000 2.385 236 I HA 0.622 nan 4.170 nan 0.000 0.294 236 I C -0.726 175.568 176.117 0.295 0.000 0.988 236 I CA -0.250 61.278 61.300 0.381 0.000 1.265 236 I CB 1.514 39.722 38.000 0.347 0.000 1.388 236 I HN 0.141 8.560 8.210 0.348 0.000 0.480 237 V N 8.427 128.507 119.914 0.277 0.000 2.409 237 V HA 0.263 nan 4.120 nan 0.000 0.291 237 V C -1.176 174.983 176.094 0.109 0.000 1.020 237 V CA -1.572 60.851 62.300 0.204 0.000 0.848 237 V CB 1.662 33.659 31.823 0.291 0.000 0.990 237 V HN 0.978 9.220 8.190 0.268 0.108 0.430 238 K N 6.941 127.384 120.400 0.072 0.000 2.168 238 K HA 0.344 nan 4.320 nan 0.000 0.258 238 K C -2.365 174.222 176.600 -0.022 0.000 1.010 238 K CA -2.215 54.091 56.287 0.032 0.000 0.929 238 K CB 0.144 32.666 32.500 0.037 0.000 0.998 238 K HN 0.343 8.639 8.250 0.077 0.000 0.479 239 P HA -0.242 nan 4.420 nan 0.000 0.264 239 P C -0.613 176.644 177.300 -0.072 0.000 1.193 239 P CA 1.074 64.109 63.100 -0.109 0.000 0.763 239 P CB -0.328 31.306 31.700 -0.110 0.000 0.810 240 G N 4.363 113.113 108.800 -0.084 0.000 2.217 240 G HA2 -0.499 nan 3.960 nan 0.000 0.246 240 G HA3 -0.499 nan 3.960 nan 0.000 0.246 240 G C -0.754 174.120 174.900 -0.042 0.000 0.990 240 G CA 0.102 45.167 45.100 -0.059 0.000 0.627 240 G HN 0.407 8.628 8.290 -0.114 0.000 0.522 241 D N -0.111 120.270 120.400 -0.032 0.000 2.469 241 D HA 0.295 nan 4.640 nan 0.000 0.278 241 D C -1.663 174.626 176.300 -0.018 0.000 1.231 241 D CA -0.425 53.566 54.000 -0.014 0.000 1.075 241 D CB 3.016 43.821 40.800 0.008 0.000 1.121 241 D HN -0.389 7.893 8.370 -0.037 0.066 0.571 242 V N -1.756 118.152 119.914 -0.010 0.000 2.891 242 V HA 0.449 nan 4.120 nan 0.000 0.304 242 V C -1.994 174.086 176.094 -0.023 0.000 1.171 242 V CA -1.640 60.648 62.300 -0.021 0.000 0.943 242 V CB 3.264 35.066 31.823 -0.034 0.000 1.037 242 V HN -0.177 8.011 8.190 -0.003 0.000 0.427 243 L N 9.002 130.200 121.223 -0.042 0.000 2.292 243 L HA 0.562 nan 4.340 nan 0.000 0.284 243 L C -1.835 174.989 176.870 -0.077 0.000 1.065 243 L CA -0.696 54.091 54.840 -0.088 0.000 0.806 243 L CB 2.678 44.597 42.059 -0.233 0.000 1.175 243 L HN 0.578 8.680 8.230 -0.039 0.105 0.431 244 V N 7.896 127.760 119.914 -0.084 0.000 2.444 244 V HA 0.536 nan 4.120 nan 0.000 0.294 244 V C -1.432 174.600 176.094 -0.103 0.000 1.022 244 V CA -1.132 61.126 62.300 -0.070 0.000 0.850 244 V CB 1.806 33.594 31.823 -0.059 0.000 0.992 244 V HN 0.589 8.722 8.190 -0.095 0.000 0.426 245 I N 8.025 128.553 120.570 -0.070 0.000 2.354 245 I HA 0.520 nan 4.170 nan 0.000 0.292 245 I C -2.228 173.871 176.117 -0.029 0.000 0.989 245 I CA -0.941 60.294 61.300 -0.107 0.000 1.188 245 I CB 1.835 39.813 38.000 -0.036 0.000 1.342 245 I HN 0.812 9.012 8.210 -0.017 0.000 0.457 246 N N 8.144 126.798 118.700 -0.076 0.000 2.410 246 N HA 0.560 nan 4.740 nan 0.000 0.287 246 N C -2.519 172.974 175.510 -0.029 0.000 1.044 246 N CA -0.620 52.416 53.050 -0.024 0.000 0.881 246 N CB 3.346 41.808 38.487 -0.040 0.000 1.405 246 N HN 0.566 8.854 8.380 -0.153 0.000 0.490 247 S N 3.569 119.293 115.700 0.039 0.000 2.607 247 S HA 0.615 nan 4.470 nan 0.000 0.273 247 S C -2.587 172.112 174.600 0.164 0.000 1.148 247 S CA -1.353 56.877 58.200 0.050 0.000 0.833 247 S CB 2.946 66.165 63.200 0.032 0.000 1.130 247 S HN 0.607 8.965 8.310 0.080 0.000 0.470 248 N N 1.315 120.097 118.700 0.137 0.000 2.116 248 N HA 0.283 nan 4.740 nan 0.000 0.230 248 N C -1.241 174.233 175.510 -0.061 0.000 1.326 248 N CA -1.175 51.979 53.050 0.174 0.000 0.867 248 N CB 3.006 41.535 38.487 0.070 0.000 1.174 248 N HN -0.133 8.265 8.380 0.030 0.000 0.506 249 G N -1.312 107.275 108.800 -0.354 0.000 2.368 249 G HA2 -0.055 nan 3.960 nan 0.000 0.303 249 G HA3 -0.055 nan 3.960 nan 0.000 0.303 249 G C -1.929 172.544 174.900 -0.713 0.000 1.590 249 G CA 0.201 44.771 45.100 -0.884 0.000 0.938 249 G HN -0.559 7.652 8.290 -0.132 0.000 0.675 250 N N -4.317 113.628 118.700 -1.259 0.000 2.863 250 N HA -0.457 nan 4.740 nan 0.000 0.245 250 N C -0.923 174.310 175.510 -0.462 0.000 1.001 250 N CA 1.796 54.191 53.050 -1.092 0.000 0.901 250 N CB -0.646 37.474 38.487 -0.613 0.000 1.124 250 N HN 0.455 7.708 8.380 -1.878 0.000 0.582 251 L N -0.273 120.783 121.223 -0.278 0.000 2.410 251 L HA 0.156 nan 4.340 nan 0.000 0.273 251 L C -1.717 175.097 176.870 -0.093 0.000 1.144 251 L CA 0.773 55.535 54.840 -0.131 0.000 0.863 251 L CB 0.698 42.684 42.059 -0.122 0.000 1.140 251 L HN -0.851 7.154 8.230 -0.281 0.056 0.463 252 I N 7.470 128.014 120.570 -0.042 0.000 2.307 252 I HA 0.250 nan 4.170 nan 0.000 0.287 252 I C -1.320 174.809 176.117 0.021 0.000 1.054 252 I CA -2.605 58.689 61.300 -0.010 0.000 1.218 252 I CB -1.798 36.218 38.000 0.027 0.000 1.398 252 I HN 0.204 8.328 8.210 0.017 0.096 0.475 253 A N 8.916 131.659 122.820 -0.129 0.000 2.322 253 A HA 0.483 nan 4.320 nan 0.000 0.269 253 A C -2.670 174.918 177.584 0.006 0.000 1.094 253 A CA -2.659 49.248 52.037 -0.216 0.000 0.807 253 A CB 0.073 18.605 19.000 -0.780 0.000 1.047 253 A HN 0.691 8.729 8.150 -0.186 0.000 0.487 254 P HA 0.170 nan 4.420 nan 0.000 0.274 254 P C -0.675 176.787 177.300 0.270 0.000 1.231 254 P CA -0.303 62.953 63.100 0.260 0.000 0.790 254 P CB 0.752 32.701 31.700 0.415 0.000 0.951 255 R N -0.983 119.813 120.500 0.493 0.000 2.334 255 R HA 0.140 nan 4.340 nan 0.000 0.216 255 R C -0.390 176.300 176.300 0.650 0.000 0.905 255 R CA 0.578 57.025 56.100 0.578 0.000 1.064 255 R CB 1.153 31.762 30.300 0.513 0.000 1.046 255 R HN -0.210 8.379 8.270 0.531 0.000 0.508 256 G N -3.396 105.773 108.800 0.616 0.000 2.404 256 G HA2 0.153 nan 3.960 nan 0.000 0.253 256 G HA3 0.153 nan 3.960 nan 0.000 0.253 256 G C -3.129 171.723 174.900 -0.080 0.000 1.253 256 G CA 0.276 45.467 45.100 0.152 0.000 0.917 256 G HN -0.504 8.182 8.290 0.734 0.045 0.480 257 Y N -4.388 115.478 120.300 -0.723 0.000 2.512 257 Y HA 0.928 nan 4.550 nan 0.000 0.348 257 Y C -1.813 173.763 175.900 -0.540 0.000 0.990 257 Y CA -3.325 54.415 58.100 -0.599 0.000 1.033 257 Y CB 2.543 40.599 38.460 -0.672 0.000 1.259 257 Y HN -0.102 7.431 8.280 -1.245 0.000 0.461 258 F N 1.308 121.325 119.950 0.112 0.000 2.384 258 F HA 0.435 nan 4.527 nan 0.000 0.338 258 F C -0.600 175.308 175.800 0.180 0.000 1.103 258 F CA -0.307 57.780 58.000 0.144 0.000 1.157 258 F CB 1.933 41.035 39.000 0.169 0.000 1.167 258 F HN 0.593 9.185 8.300 0.486 0.000 0.529 259 K N 0.654 121.196 120.400 0.237 0.000 2.110 259 K HA 0.626 nan 4.320 nan 0.000 0.263 259 K C -0.974 175.671 176.600 0.075 0.000 0.975 259 K CA -1.276 55.104 56.287 0.154 0.000 0.895 259 K CB 1.472 33.920 32.500 -0.087 0.000 1.060 259 K HN 0.309 8.653 8.250 0.156 0.000 0.448 260 M N 3.079 122.714 119.600 0.058 0.000 2.363 260 M HA 0.283 nan 4.480 nan 0.000 0.343 260 M C -0.599 175.690 176.300 -0.020 0.000 1.165 260 M CA -0.101 55.215 55.300 0.025 0.000 1.046 260 M CB 2.049 34.682 32.600 0.055 0.000 1.648 260 M HN -0.354 7.993 8.290 0.094 0.000 0.452 261 R N -0.536 119.935 120.500 -0.049 0.000 2.947 261 R HA 0.410 nan 4.340 nan 0.000 0.253 261 R C -1.107 175.166 176.300 -0.046 0.000 1.208 261 R CA -1.532 54.537 56.100 -0.052 0.000 1.012 261 R CB 2.150 32.398 30.300 -0.085 0.000 1.267 261 R HN 0.237 8.470 8.270 -0.062 0.000 0.473 262 T N 1.734 116.265 114.554 -0.037 0.000 2.840 262 T HA 0.349 nan 4.350 nan 0.000 0.287 262 T C -1.151 173.530 174.700 -0.030 0.000 0.991 262 T CA -0.277 61.808 62.100 -0.025 0.000 0.964 262 T CB 0.643 69.507 68.868 -0.007 0.000 0.954 262 T HN 0.135 8.352 8.240 -0.038 0.000 0.438 263 G N 4.404 113.187 108.800 -0.029 0.000 2.588 263 G HA2 0.279 nan 3.960 nan 0.000 0.281 263 G HA3 0.279 nan 3.960 nan 0.000 0.281 263 G C -1.820 173.080 174.900 0.001 0.000 1.223 263 G CA 0.449 45.537 45.100 -0.021 0.000 0.871 263 G HN 0.111 8.385 8.290 -0.027 0.000 0.492 264 K N -0.456 119.959 120.400 0.025 0.000 2.493 264 K HA 0.199 nan 4.320 nan 0.000 0.207 264 K C -0.115 176.586 176.600 0.169 0.000 1.033 264 K CA -0.232 56.092 56.287 0.061 0.000 1.161 264 K CB -0.486 32.041 32.500 0.046 0.000 0.873 264 K HN 0.318 8.580 8.250 0.021 0.000 0.491 265 S N 1.262 117.029 115.700 0.112 0.000 2.601 265 S HA 0.192 nan 4.470 nan 0.000 0.271 265 S C -0.471 174.270 174.600 0.235 0.000 1.305 265 S CA 0.638 58.934 58.200 0.159 0.000 1.022 265 S CB 0.728 63.902 63.200 -0.043 0.000 0.940 265 S HN -0.312 7.949 8.310 0.038 0.072 0.525 266 S N 0.627 116.496 115.700 0.282 0.000 2.727 266 S HA 0.319 nan 4.470 nan 0.000 0.278 266 S C -2.418 172.268 174.600 0.142 0.000 1.186 266 S CA -1.091 57.236 58.200 0.212 0.000 0.836 266 S CB 2.014 65.382 63.200 0.280 0.000 1.186 266 S HN 0.307 8.787 8.310 0.283 0.000 0.499 267 I N -0.428 120.172 120.570 0.050 0.000 2.892 267 I HA 0.743 nan 4.170 nan 0.000 0.306 267 I C -2.271 173.836 176.117 -0.015 0.000 1.078 267 I CA -2.206 59.085 61.300 -0.015 0.000 1.032 267 I CB 4.006 41.947 38.000 -0.099 0.000 1.229 267 I HN -0.056 8.188 8.210 0.057 0.000 0.435 268 M N 5.923 125.511 119.600 -0.021 0.000 2.421 268 M HA 0.365 nan 4.480 nan 0.000 0.287 268 M C -2.456 173.835 176.300 -0.015 0.000 1.183 268 M CA -0.535 54.754 55.300 -0.018 0.000 0.916 268 M CB 4.350 36.932 32.600 -0.031 0.000 1.701 268 M HN 0.833 9.119 8.290 -0.008 0.000 0.470 269 R N 4.016 124.509 120.500 -0.012 0.000 2.294 269 R HA 0.713 nan 4.340 nan 0.000 0.319 269 R C -1.326 174.967 176.300 -0.012 0.000 0.984 269 R CA -0.400 55.693 56.100 -0.011 0.000 0.861 269 R CB 1.307 31.601 30.300 -0.010 0.000 1.104 269 R HN 0.333 8.598 8.270 -0.010 0.000 0.451 270 S N 2.502 118.193 115.700 -0.015 0.000 2.556 270 S HA 0.166 nan 4.470 nan 0.000 0.280 270 S C -1.498 173.094 174.600 -0.013 0.000 1.141 270 S CA -0.147 58.045 58.200 -0.012 0.000 0.883 270 S CB 1.864 65.056 63.200 -0.014 0.000 1.103 270 S HN 0.548 8.848 8.310 -0.017 0.000 0.453 271 D N 6.276 126.673 120.400 -0.005 0.000 2.368 271 D HA 0.096 nan 4.640 nan 0.000 0.218 271 D C -0.662 175.636 176.300 -0.002 0.000 1.112 271 D CA -0.039 53.960 54.000 -0.003 0.000 0.834 271 D CB 0.080 40.882 40.800 0.003 0.000 0.953 271 D HN 0.240 8.609 8.370 -0.002 0.000 0.505 272 A N 1.630 124.448 122.820 -0.003 0.000 2.483 272 A HA 0.112 nan 4.320 nan 0.000 0.238 272 A C -2.049 175.533 177.584 -0.003 0.000 1.070 272 A CA -0.965 51.072 52.037 0.001 0.000 0.770 272 A CB -0.369 18.634 19.000 0.005 0.000 1.008 272 A HN -0.439 7.644 8.150 -0.004 0.065 0.497 273 P HA 0.091 nan 4.420 nan 0.000 0.276 273 P C -1.448 175.850 177.300 -0.002 0.000 1.230 273 P CA 0.057 63.156 63.100 -0.001 0.000 0.776 273 P CB 0.536 32.238 31.700 0.003 0.000 0.888 274 I N 1.677 122.243 120.570 -0.007 0.000 2.428 274 I HA 0.251 nan 4.170 nan 0.000 0.289 274 I C -0.431 175.686 176.117 -0.001 0.000 1.019 274 I CA 0.135 61.432 61.300 -0.006 0.000 1.351 274 I CB 1.145 39.135 38.000 -0.016 0.000 1.412 274 I HN 0.119 8.323 8.210 -0.010 0.000 0.513 275 D N 7.361 127.764 120.400 0.004 0.000 2.559 275 D HA 0.258 nan 4.640 nan 0.000 0.250 275 D C -1.879 174.424 176.300 0.005 0.000 1.135 275 D CA -2.043 51.960 54.000 0.004 0.000 0.955 275 D CB 4.476 45.280 40.800 0.007 0.000 1.442 275 D HN 0.443 8.817 8.370 0.007 0.000 0.471 276 T N 2.094 116.651 114.554 0.004 0.000 2.832 276 T HA 0.320 nan 4.350 nan 0.000 0.313 276 T C -0.966 173.737 174.700 0.004 0.000 1.035 276 T CA -0.141 61.961 62.100 0.003 0.000 0.950 276 T CB -1.074 67.794 68.868 0.001 0.000 0.984 276 T HN 0.120 8.363 8.240 0.004 0.000 0.486 277 c N 3.679 122.281 118.600 0.004 0.000 3.306 277 c HA 0.388 nan 4.570 nan 0.000 0.335 277 c C -2.327 171.764 174.090 0.001 0.000 1.382 277 c CA -2.302 54.029 56.329 0.004 0.000 1.254 277 c CB 3.030 45.545 42.510 0.008 0.000 1.555 277 c HN 0.012 8.386 8.230 0.005 -0.141 0.463 278 I N -1.679 118.890 120.570 -0.002 0.000 2.378 278 I HA 0.531 nan 4.170 nan 0.000 0.291 278 I C -1.835 174.280 176.117 -0.002 0.000 0.992 278 I CA -1.551 59.742 61.300 -0.011 0.000 1.154 278 I CB 1.799 39.787 38.000 -0.020 0.000 1.315 278 I HN -0.024 8.187 8.210 0.000 0.000 0.448 279 S N 6.591 122.292 115.700 0.002 0.000 2.572 279 S HA 0.222 nan 4.470 nan 0.000 0.274 279 S C -1.472 173.155 174.600 0.045 0.000 1.150 279 S CA -0.513 57.704 58.200 0.028 0.000 0.944 279 S CB 1.662 64.891 63.200 0.048 0.000 1.071 279 S HN 0.547 8.755 8.310 -0.008 0.097 0.479 280 E N 5.373 125.611 120.200 0.062 0.000 2.230 280 E HA 0.030 nan 4.350 nan 0.000 0.192 280 E C -0.674 176.078 176.600 0.253 0.000 0.987 280 E CA 2.141 58.618 56.400 0.128 0.000 0.841 280 E CB 0.941 30.692 29.700 0.085 0.000 0.783 280 E HN 0.482 8.871 8.360 0.049 0.000 0.481 281 c N -0.946 117.751 118.600 0.162 0.000 2.303 281 c HA 0.664 nan 4.570 nan 0.000 0.326 281 c C -1.439 172.745 174.090 0.157 0.000 1.285 281 c CA -1.865 54.552 56.329 0.146 0.000 1.675 281 c CB 0.130 42.694 42.510 0.090 0.000 2.289 281 c HN -0.598 7.704 8.230 0.120 0.000 0.512 282 I N 8.989 129.668 120.570 0.181 0.000 2.509 282 I HA 0.423 nan 4.170 nan 0.000 0.293 282 I C -1.739 174.449 176.117 0.118 0.000 1.020 282 I CA -1.047 60.343 61.300 0.150 0.000 1.088 282 I CB 4.101 42.201 38.000 0.167 0.000 1.267 282 I HN 0.732 9.059 8.210 0.196 0.000 0.430 283 T N 7.146 121.749 114.554 0.083 0.000 2.907 283 T HA 0.524 nan 4.350 nan 0.000 0.292 283 T C -1.421 173.304 174.700 0.041 0.000 1.043 283 T CA -2.765 59.372 62.100 0.062 0.000 1.003 283 T CB 1.637 70.544 68.868 0.065 0.000 1.084 283 T HN -0.201 8.084 8.240 0.075 0.000 0.483 284 P HA -0.036 nan 4.420 nan 0.000 0.222 284 P C 0.307 177.616 177.300 0.015 0.000 1.147 284 P CA 1.833 64.941 63.100 0.012 0.000 0.790 284 P CB 0.210 31.912 31.700 0.002 0.000 0.780 285 N N -1.700 117.014 118.700 0.023 0.000 2.515 285 N HA -0.095 nan 4.740 nan 0.000 0.191 285 N C -0.199 175.329 175.510 0.029 0.000 1.182 285 N CA 0.600 53.665 53.050 0.026 0.000 0.879 285 N CB -0.026 38.482 38.487 0.034 0.000 0.984 285 N HN 0.228 8.622 8.380 0.025 0.001 0.453 286 G N -2.196 106.623 108.800 0.031 0.000 2.555 286 G HA2 -0.275 nan 3.960 nan 0.000 0.686 286 G HA3 -0.275 nan 3.960 nan 0.000 0.686 286 G C -1.264 173.664 174.900 0.047 0.000 1.275 286 G CA -0.828 44.292 45.100 0.033 0.000 0.871 286 G HN -0.273 7.853 8.290 0.030 0.182 0.603 287 S N 1.812 117.542 115.700 0.050 0.000 2.579 287 S HA 0.456 nan 4.470 nan 0.000 0.275 287 S C -0.402 174.232 174.600 0.055 0.000 1.345 287 S CA 1.737 59.974 58.200 0.062 0.000 1.031 287 S CB 0.657 63.894 63.200 0.061 0.000 0.892 287 S HN 0.251 8.477 8.310 0.043 0.109 0.529 288 I N -4.356 116.250 120.570 0.061 0.000 2.769 288 I HA 0.619 nan 4.170 nan 0.000 0.298 288 I C -2.598 173.548 176.117 0.048 0.000 1.128 288 I CA -3.991 57.341 61.300 0.053 0.000 1.031 288 I CB 2.770 40.807 38.000 0.061 0.000 1.235 288 I HN -0.513 7.739 8.210 0.071 0.000 0.423 289 P HA 0.127 nan 4.420 nan 0.000 0.281 289 P C -0.944 176.370 177.300 0.023 0.000 1.252 289 P CA -0.361 62.755 63.100 0.028 0.000 0.778 289 P CB 0.628 32.341 31.700 0.021 0.000 0.895 290 N N 2.955 121.666 118.700 0.018 0.000 2.466 290 N HA -0.076 nan 4.740 nan 0.000 0.251 290 N C -0.642 174.861 175.510 -0.012 0.000 1.164 290 N CA -0.501 52.552 53.050 0.005 0.000 0.888 290 N CB -1.401 37.092 38.487 0.009 0.000 1.177 290 N HN 0.318 8.710 8.380 0.021 0.000 0.498 291 D N -2.594 117.800 120.400 -0.010 0.000 2.137 291 D HA -0.174 nan 4.640 nan 0.000 0.202 291 D C 0.279 176.557 176.300 -0.036 0.000 0.970 291 D CA 1.293 55.282 54.000 -0.019 0.000 0.837 291 D CB -0.087 40.708 40.800 -0.008 0.000 0.981 291 D HN -0.256 8.025 8.370 -0.001 0.088 0.475 292 K N -0.089 120.291 120.400 -0.034 0.000 2.168 292 K HA 0.191 nan 4.320 nan 0.000 0.258 292 K C -1.137 175.383 176.600 -0.134 0.000 1.010 292 K CA -1.626 54.627 56.287 -0.057 0.000 0.929 292 K CB 0.335 32.827 32.500 -0.014 0.000 0.998 292 K HN -0.350 7.890 8.250 -0.017 0.000 0.479 293 P HA 0.122 nan 4.420 nan 0.000 0.230 293 P C -1.301 175.558 177.300 -0.736 0.000 1.168 293 P CA 1.031 63.790 63.100 -0.569 0.000 0.793 293 P CB 0.865 32.068 31.700 -0.828 0.000 0.851 294 F N -2.365 117.579 119.950 -0.009 0.000 2.611 294 F HA 0.669 nan 4.527 nan 0.000 0.324 294 F C -2.144 173.642 175.800 -0.023 0.000 1.061 294 F CA -1.880 56.106 58.000 -0.023 0.000 0.954 294 F CB 3.620 42.592 39.000 -0.048 0.000 1.301 294 F HN -0.466 7.752 8.300 -0.137 0.000 0.482 295 Q N -1.259 118.637 119.800 0.159 0.000 2.418 295 Q HA 0.497 nan 4.340 nan 0.000 0.282 295 Q C -2.090 173.907 176.000 -0.004 0.000 1.044 295 Q CA -1.070 54.787 55.803 0.091 0.000 0.813 295 Q CB 3.060 31.870 28.738 0.121 0.000 1.428 295 Q HN 0.661 9.032 8.270 0.169 0.000 0.402 296 N N 0.962 119.668 118.700 0.010 0.000 2.241 296 N HA 0.168 nan 4.740 nan 0.000 0.238 296 N C 0.077 175.704 175.510 0.194 0.000 1.244 296 N CA -0.339 52.680 53.050 -0.052 0.000 0.880 296 N CB 1.377 39.815 38.487 -0.081 0.000 1.179 296 N HN 0.253 8.664 8.380 0.052 0.000 0.513 297 V N 0.318 120.361 119.914 0.216 0.000 2.273 297 V HA -0.061 nan 4.120 nan 0.000 0.242 297 V C -0.083 176.133 176.094 0.204 0.000 1.035 297 V CA 2.966 65.371 62.300 0.176 0.000 1.013 297 V CB 0.509 32.404 31.823 0.121 0.000 0.652 297 V HN 0.261 8.781 8.190 0.212 -0.203 0.452 298 N N -2.997 115.824 118.700 0.202 0.000 2.504 298 N HA 0.024 nan 4.740 nan 0.000 0.268 298 N C -1.734 173.633 175.510 -0.237 0.000 1.184 298 N CA -0.517 52.521 53.050 -0.020 0.000 0.875 298 N CB 2.661 41.140 38.487 -0.012 0.000 1.630 298 N HN -0.534 8.267 8.380 0.269 -0.259 0.486 299 K N 0.388 120.401 120.400 -0.645 0.000 2.432 299 K HA -0.058 nan 4.320 nan 0.000 0.196 299 K C -0.103 176.370 176.600 -0.212 0.000 1.038 299 K CA 1.119 57.029 56.287 -0.628 0.000 0.986 299 K CB 0.124 32.218 32.500 -0.676 0.000 0.782 299 K HN 0.297 8.203 8.250 -0.574 0.000 0.485 300 I N 3.364 123.852 120.570 -0.137 0.000 2.325 300 I HA -0.056 nan 4.170 nan 0.000 0.291 300 I C -1.345 174.775 176.117 0.005 0.000 1.019 300 I CA 0.151 61.423 61.300 -0.047 0.000 1.302 300 I CB 0.183 38.161 38.000 -0.037 0.000 1.401 300 I HN -0.330 8.073 8.210 -0.159 -0.289 0.485 301 T N 3.563 118.138 114.554 0.035 0.000 2.864 301 T HA 0.408 nan 4.350 nan 0.000 0.299 301 T C -2.380 172.386 174.700 0.111 0.000 1.166 301 T CA -2.135 60.008 62.100 0.071 0.000 1.007 301 T CB 2.938 71.842 68.868 0.060 0.000 1.219 301 T HN -0.083 8.172 8.240 0.026 0.000 0.506 302 Y N 1.581 121.872 120.300 -0.015 0.000 2.396 302 Y HA 0.309 nan 4.550 nan 0.000 0.332 302 Y C -1.517 174.335 175.900 -0.079 0.000 1.034 302 Y CA -0.131 57.934 58.100 -0.057 0.000 1.057 302 Y CB 2.694 41.109 38.460 -0.075 0.000 1.220 302 Y HN 0.502 8.886 8.280 0.173 0.000 0.440 303 G N 6.271 114.703 108.800 -0.612 0.000 2.447 303 G HA2 -0.280 nan 3.960 nan 0.000 0.220 303 G HA3 -0.280 nan 3.960 nan 0.000 0.220 303 G C -2.217 172.615 174.900 -0.114 0.000 1.261 303 G CA -0.564 44.339 45.100 -0.329 0.000 1.000 303 G HN 0.031 7.864 8.290 -0.761 0.000 0.515 304 A N 2.059 124.883 122.820 0.007 0.000 2.671 304 A HA 0.253 nan 4.320 nan 0.000 0.306 304 A C -1.001 176.592 177.584 0.015 0.000 1.473 304 A CA -0.127 51.912 52.037 0.003 0.000 1.155 304 A CB -0.732 18.281 19.000 0.022 0.000 1.123 304 A HN 0.007 8.212 8.150 0.092 0.000 0.545 305 c N 3.660 122.263 118.600 0.005 0.000 2.719 305 c HA 0.398 nan 4.570 nan 0.000 0.327 305 c C -2.521 171.578 174.090 0.016 0.000 1.238 305 c CA -2.870 53.474 56.329 0.025 0.000 1.727 305 c CB 0.856 43.393 42.510 0.044 0.000 2.256 305 c HN -0.202 8.022 8.230 -0.011 0.000 0.489 306 P HA 0.077 nan 4.420 nan 0.000 0.274 306 P C -1.881 175.461 177.300 0.070 0.000 1.237 306 P CA -0.665 62.435 63.100 0.000 0.000 0.793 306 P CB 0.659 32.358 31.700 -0.002 0.000 0.977 307 K N 0.615 121.072 120.400 0.095 0.000 2.322 307 K HA 0.062 nan 4.320 nan 0.000 0.283 307 K C -0.128 176.626 176.600 0.257 0.000 1.042 307 K CA -0.293 56.112 56.287 0.198 0.000 0.958 307 K CB 0.785 33.440 32.500 0.258 0.000 0.984 307 K HN 0.061 8.319 8.250 0.013 0.000 0.473 308 Y N 3.968 124.340 120.300 0.120 0.000 2.511 308 Y HA -0.004 nan 4.550 nan 0.000 0.332 308 Y C -1.067 174.880 175.900 0.078 0.000 1.177 308 Y CA 1.582 59.737 58.100 0.092 0.000 1.422 308 Y CB 0.544 39.038 38.460 0.057 0.000 1.271 308 Y HN -0.043 8.422 8.280 0.307 0.000 0.550 309 V N 7.266 126.745 119.914 -0.724 0.000 3.007 309 V HA 0.215 nan 4.120 nan 0.000 0.311 309 V C -1.024 174.664 176.094 -0.676 0.000 1.120 309 V CA -1.016 60.988 62.300 -0.494 0.000 0.980 309 V CB 3.581 35.209 31.823 -0.324 0.000 1.033 309 V HN 0.086 7.591 8.190 -1.143 0.000 0.429 310 K N 1.397 121.590 120.400 -0.345 0.000 2.155 310 K HA -0.136 nan 4.320 nan 0.000 0.203 310 K C -0.587 175.906 176.600 -0.180 0.000 1.052 310 K CA 1.712 57.874 56.287 -0.208 0.000 0.948 310 K CB 0.163 32.616 32.500 -0.078 0.000 0.728 310 K HN 0.536 8.640 8.250 -0.244 0.000 0.448 311 Q N -0.847 118.842 119.800 -0.185 0.000 2.361 311 Q HA -0.112 nan 4.340 nan 0.000 0.276 311 Q C -0.761 175.171 176.000 -0.113 0.000 1.022 311 Q CA 0.885 56.608 55.803 -0.134 0.000 0.898 311 Q CB 0.458 29.110 28.738 -0.143 0.000 1.246 311 Q HN -0.395 7.744 8.270 -0.218 0.000 0.410 312 N N -2.345 116.315 118.700 -0.066 0.000 2.254 312 N HA -0.062 nan 4.740 nan 0.000 0.190 312 N C -1.212 174.284 175.510 -0.022 0.000 1.107 312 N CA 0.336 53.362 53.050 -0.041 0.000 0.869 312 N CB 0.852 39.329 38.487 -0.018 0.000 0.983 312 N HN 0.075 8.423 8.380 -0.055 0.000 0.487 313 T N -0.669 113.869 114.554 -0.026 0.000 2.993 313 T HA 0.351 nan 4.350 nan 0.000 0.312 313 T C -2.493 172.197 174.700 -0.016 0.000 1.115 313 T CA -0.470 61.624 62.100 -0.010 0.000 1.027 313 T CB 1.308 70.173 68.868 -0.005 0.000 1.116 313 T HN -0.899 7.318 8.240 -0.037 0.000 0.464 314 L N 5.525 126.750 121.223 0.004 0.000 2.504 314 L HA 0.454 nan 4.340 nan 0.000 0.265 314 L C -1.802 175.086 176.870 0.031 0.000 0.975 314 L CA -0.212 54.632 54.840 0.006 0.000 0.864 314 L CB 3.685 45.742 42.059 -0.003 0.000 1.212 314 L HN 0.723 9.351 8.230 0.023 -0.385 0.416 315 K N 3.468 123.879 120.400 0.019 0.000 2.211 315 K HA 0.518 nan 4.320 nan 0.000 0.275 315 K C -1.200 175.415 176.600 0.026 0.000 1.024 315 K CA -1.012 55.289 56.287 0.023 0.000 0.887 315 K CB 1.043 33.551 32.500 0.014 0.000 1.084 315 K HN 0.004 8.259 8.250 0.008 0.000 0.463 316 L N 5.644 126.886 121.223 0.032 0.000 2.257 316 L HA 0.131 nan 4.340 nan 0.000 0.290 316 L C -1.628 175.256 176.870 0.023 0.000 1.044 316 L CA -1.447 53.411 54.840 0.031 0.000 0.810 316 L CB 2.120 44.202 42.059 0.040 0.000 1.193 316 L HN 0.782 9.033 8.230 0.035 0.000 0.425 317 A N 6.496 129.327 122.820 0.019 0.000 2.520 317 A HA -0.081 nan 4.320 nan 0.000 0.245 317 A C -0.126 177.470 177.584 0.020 0.000 1.072 317 A CA 0.964 53.012 52.037 0.018 0.000 0.761 317 A CB 0.151 19.160 19.000 0.014 0.000 1.004 317 A HN 0.355 8.516 8.150 0.018 0.000 0.499 318 T N -1.774 112.794 114.554 0.023 0.000 3.296 318 T HA 0.291 nan 4.350 nan 0.000 0.285 318 T C -0.202 174.519 174.700 0.036 0.000 1.014 318 T CA -0.766 61.349 62.100 0.025 0.000 0.920 318 T CB 0.100 68.982 68.868 0.024 0.000 1.143 318 T HN 0.393 8.536 8.240 0.024 0.111 0.522 319 G N 1.599 110.424 108.800 0.040 0.000 2.623 319 G HA2 0.270 nan 3.960 nan 0.000 0.290 319 G HA3 0.270 nan 3.960 nan 0.000 0.290 319 G C -1.734 173.199 174.900 0.054 0.000 1.437 319 G CA 0.168 45.309 45.100 0.067 0.000 0.798 319 G HN -0.751 7.498 8.290 0.031 0.060 0.488 320 M N -2.580 117.067 119.600 0.078 0.000 2.036 320 M HA 0.114 nan 4.480 nan 0.000 0.276 320 M C -0.774 175.538 176.300 0.020 0.000 1.262 320 M CA 0.968 56.288 55.300 0.034 0.000 1.097 320 M CB 1.168 33.782 32.600 0.024 0.000 1.386 320 M HN 0.260 8.637 8.290 0.144 0.000 0.482 321 R N -1.431 119.062 120.500 -0.011 0.000 2.590 321 R HA -0.192 nan 4.340 nan 0.000 0.274 321 R C -0.749 175.562 176.300 0.019 0.000 1.061 321 R CA 0.686 56.784 56.100 -0.003 0.000 1.081 321 R CB 0.531 30.822 30.300 -0.015 0.000 0.984 321 R HN 0.155 8.401 8.270 -0.040 0.000 0.448 322 N N 4.946 123.654 118.700 0.014 0.000 2.406 322 N HA -0.049 nan 4.740 nan 0.000 0.251 322 N C -1.006 174.524 175.510 0.034 0.000 1.069 322 N CA 0.241 53.297 53.050 0.011 0.000 0.947 322 N CB 0.485 38.962 38.487 -0.017 0.000 1.111 322 N HN 0.034 8.315 8.380 0.007 0.103 0.497 323 V N 6.664 126.624 119.914 0.077 0.000 2.266 323 V HA 0.321 nan 4.120 nan 0.000 0.266 323 V C -1.159 174.956 176.094 0.034 0.000 1.036 323 V CA -2.882 59.461 62.300 0.071 0.000 0.828 323 V CB -0.369 31.537 31.823 0.138 0.000 1.081 323 V HN 0.085 8.347 8.190 0.121 0.000 0.449 324 P HA 0.248 nan 4.420 nan 0.000 0.274 324 P C -0.319 176.971 177.300 -0.016 0.000 1.256 324 P CA -0.317 62.774 63.100 -0.015 0.000 0.795 324 P CB 2.319 34.008 31.700 -0.018 0.000 1.038 325 E N -0.930 119.256 120.200 -0.023 0.000 2.364 325 E HA -0.018 nan 4.350 nan 0.000 0.196 325 E C 0.045 176.636 176.600 -0.013 0.000 0.990 325 E CA 0.389 56.777 56.400 -0.019 0.000 0.886 325 E CB 0.360 30.045 29.700 -0.025 0.000 0.866 325 E HN 0.342 8.687 8.360 -0.026 0.000 0.493 326 K N 0.764 121.157 120.400 -0.013 0.000 2.202 326 K HA -0.116 nan 4.320 nan 0.000 0.238 326 K C 0.312 176.908 176.600 -0.007 0.000 1.070 326 K CA 0.208 56.489 56.287 -0.010 0.000 0.859 326 K CB 0.268 32.762 32.500 -0.010 0.000 1.140 326 K HN -0.170 8.071 8.250 -0.015 0.000 0.515 327 Q N -0.015 119.782 119.800 -0.006 0.000 2.750 327 Q HA -0.006 nan 4.340 nan 0.000 0.447 327 Q C -0.403 175.594 176.000 -0.004 0.000 1.111 327 Q CA 1.272 57.073 55.803 -0.004 0.000 0.546 327 Q CB -0.666 28.070 28.738 -0.003 0.000 4.874 327 Q HN 0.191 8.457 8.270 -0.006 0.000 0.322 328 T N 0.000 114.552 114.554 -0.004 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 328 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.003 0.000 0.658