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 2hmg_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 RGPGSDFFSR 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 1.120 121.520 120.400 0.000 0.000 2.380 2 D HA 0.276 4.916 4.640 -0.000 0.000 0.254 2 D C -0.218 176.082 176.300 0.000 0.000 1.288 2 D CA -0.120 53.880 54.000 0.000 0.000 1.008 2 D CB 0.437 41.237 40.800 0.000 0.000 1.099 2 D HN 0.137 nan 8.370 nan 0.000 0.537 3 L N 1.362 122.585 121.223 0.000 0.000 2.343 3 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 3 L C -1.886 174.984 176.870 0.000 0.000 1.056 3 L CA -1.280 53.560 54.840 0.000 0.000 0.804 3 L CB 0.845 42.904 42.059 0.000 0.000 1.203 3 L HN 0.269 nan 8.230 nan 0.000 0.440 4 P HA 0.114 nan 4.420 nan 0.000 0.261 4 P C -0.494 176.806 177.300 0.000 0.000 1.173 4 P CA -0.055 63.045 63.100 0.000 0.000 0.760 4 P CB 0.102 31.802 31.700 0.000 0.000 0.783 5 G N 2.502 111.302 108.800 0.000 0.000 2.332 5 G HA2 0.126 4.086 3.960 -0.000 0.000 0.310 5 G HA3 0.126 4.086 3.960 -0.000 0.000 0.310 5 G C 1.094 175.995 174.900 0.000 0.000 1.123 5 G CA -0.713 44.387 45.100 0.000 0.000 0.873 5 G HN 0.583 nan 8.290 nan 0.000 0.460 6 N N 1.882 120.582 118.700 0.000 0.000 2.309 6 N HA -0.105 4.634 4.740 -0.000 0.000 0.182 6 N C 0.318 175.828 175.510 0.000 0.000 1.018 6 N CA 0.492 53.542 53.050 0.000 0.000 0.876 6 N CB 0.058 38.545 38.487 0.000 0.000 0.972 6 N HN 0.534 nan 8.380 nan 0.000 0.434 7 D N 1.229 121.629 120.400 0.000 0.000 2.329 7 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 7 D C -0.770 175.530 176.300 0.000 0.000 1.111 7 D CA -0.485 53.516 54.000 0.000 0.000 0.941 7 D CB 0.527 41.328 40.800 0.000 0.000 1.169 7 D HN 0.461 nan 8.370 nan 0.000 0.441 8 N N 0.015 118.715 118.700 0.000 0.000 2.607 8 N HA 0.418 5.158 4.740 -0.000 0.000 0.271 8 N C -1.735 173.775 175.510 0.000 0.000 1.142 8 N CA -0.761 52.289 53.050 0.000 0.000 0.810 8 N CB 1.490 39.977 38.487 0.000 0.000 1.306 8 N HN 0.292 nan 8.380 nan 0.000 0.536 9 S N 0.174 115.874 115.700 0.000 0.000 2.618 9 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 9 S C -0.349 174.251 174.600 0.000 0.000 1.138 9 S CA -0.714 57.486 58.200 0.000 0.000 0.844 9 S CB 1.413 64.613 63.200 0.000 0.000 1.127 9 S HN 0.618 nan 8.310 nan 0.000 0.474 10 T N -1.549 113.005 114.554 0.000 0.000 2.919 10 T HA 0.934 5.284 4.350 -0.000 0.000 0.282 10 T C -0.075 174.625 174.700 0.000 0.000 1.020 10 T CA -0.614 61.486 62.100 0.001 0.000 0.994 10 T CB 1.218 70.086 68.868 0.001 0.000 1.180 10 T HN 1.535 nan 8.240 nan 0.000 0.566 11 A N 0.154 122.975 122.820 0.001 0.000 2.485 11 A HA 0.820 5.140 4.320 -0.000 0.000 0.292 11 A C -0.468 177.116 177.584 0.001 0.000 1.147 11 A CA -0.929 51.108 52.037 0.000 0.000 0.750 11 A CB 1.504 20.504 19.000 0.000 0.000 1.331 11 A HN 0.888 nan 8.150 nan 0.000 0.419 12 T N 1.295 115.850 114.554 0.000 0.000 2.848 12 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 12 T C -1.052 173.649 174.700 0.001 0.000 0.995 12 T CA -0.244 61.856 62.100 0.001 0.000 0.970 12 T CB 0.991 69.859 68.868 0.000 0.000 0.976 12 T HN 0.499 nan 8.240 nan 0.000 0.441 13 L N 2.663 123.886 121.223 0.001 0.000 2.376 13 L HA 0.599 4.939 4.340 -0.000 0.000 0.275 13 L C -1.064 175.808 176.870 0.002 0.000 0.987 13 L CA -0.631 54.209 54.840 0.001 0.000 0.828 13 L CB 1.011 43.072 42.059 0.002 0.000 1.249 13 L HN 0.771 nan 8.230 nan 0.000 0.409 14 C N 4.782 124.083 119.300 0.001 0.000 2.379 14 C HA 0.584 5.044 4.460 -0.000 0.000 0.323 14 C C 0.113 175.106 174.990 0.004 0.000 1.262 14 C CA -0.843 58.176 59.018 0.002 0.000 1.581 14 C CB 1.432 29.171 27.740 -0.001 0.000 2.221 14 C HN 0.556 nan 8.230 nan 0.000 0.497 15 L N 2.589 123.818 121.223 0.011 0.000 2.399 15 L HA 0.889 5.229 4.340 -0.000 0.000 0.265 15 L C 0.829 177.712 176.870 0.022 0.000 1.089 15 L CA 0.817 55.667 54.840 0.017 0.000 0.802 15 L CB 1.047 43.121 42.059 0.025 0.000 1.180 15 L HN 0.971 nan 8.230 nan 0.000 0.454 16 G N -0.936 107.880 108.800 0.028 0.000 2.554 16 G HA2 0.586 4.545 3.960 -0.000 0.000 0.306 16 G HA3 0.586 4.545 3.960 -0.000 0.000 0.306 16 G C -1.954 172.980 174.900 0.056 0.000 1.320 16 G CA -0.548 44.559 45.100 0.012 0.000 0.800 16 G HN 0.792 nan 8.290 nan 0.000 0.481 17 H N -1.782 117.310 119.070 0.035 0.000 2.980 17 H HA 0.758 5.314 4.556 -0.000 0.000 0.367 17 H C 0.021 175.430 175.328 0.135 0.000 1.206 17 H CA -0.936 55.142 56.048 0.050 0.000 1.126 17 H CB 1.109 30.910 29.762 0.064 0.000 1.838 17 H HN 0.836 nan 8.280 nan 0.000 0.552 18 H N 1.195 120.309 119.070 0.074 0.000 2.654 18 H HA 0.726 5.281 4.556 -0.000 0.000 0.376 18 H C -0.709 174.648 175.328 0.049 0.000 1.503 18 H CA -0.490 55.569 56.048 0.019 0.000 1.464 18 H CB 0.004 29.788 29.762 0.037 0.000 1.565 18 H HN 0.952 nan 8.280 nan 0.000 0.614 19 A N -0.027 122.758 122.820 -0.059 0.000 2.594 19 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 19 A C -0.734 176.731 177.584 -0.199 0.000 1.071 19 A CA -0.233 51.715 52.037 -0.149 0.000 0.685 19 A CB 1.273 20.243 19.000 -0.050 0.000 1.285 19 A HN 1.092 nan 8.150 nan 0.000 0.405 20 V N -1.036 118.769 119.914 -0.181 0.000 2.919 20 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 20 V C -2.082 173.972 176.094 -0.068 0.000 1.077 20 V CA -1.537 60.688 62.300 -0.126 0.000 0.977 20 V CB 1.695 33.439 31.823 -0.131 0.000 1.039 20 V HN 0.716 nan 8.190 nan 0.000 0.441 21 P HA 0.004 nan 4.420 nan 0.000 0.226 21 P C 0.549 177.834 177.300 -0.025 0.000 1.161 21 P CA 1.176 64.259 63.100 -0.029 0.000 0.804 21 P CB 0.256 31.942 31.700 -0.022 0.000 0.829 22 N N 0.753 119.437 118.700 -0.027 0.000 2.227 22 N HA 0.235 4.975 4.740 -0.000 0.000 0.203 22 N C 0.708 176.205 175.510 -0.022 0.000 1.037 22 N CA 0.725 53.763 53.050 -0.020 0.000 1.005 22 N CB -1.341 37.135 38.487 -0.017 0.000 1.214 22 N HN 0.183 nan 8.380 nan 0.000 0.527 23 G N -1.890 106.895 108.800 -0.025 0.000 2.879 23 G HA2 0.044 4.004 3.960 -0.000 0.000 0.686 23 G HA3 0.044 4.004 3.960 -0.000 0.000 0.686 23 G C -0.955 173.937 174.900 -0.012 0.000 1.115 23 G CA -0.202 44.885 45.100 -0.023 0.000 0.770 23 G HN 0.622 nan 8.290 nan 0.000 0.601 24 T N 2.405 116.954 114.554 -0.008 0.000 2.887 24 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 24 T C 0.036 174.734 174.700 -0.003 0.000 1.021 24 T CA -0.693 61.405 62.100 -0.004 0.000 1.000 24 T CB 1.793 70.660 68.868 -0.001 0.000 1.034 24 T HN 0.588 nan 8.240 nan 0.000 0.467 25 L N 2.601 123.823 121.223 -0.002 0.000 2.350 25 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 25 L C -0.187 176.682 176.870 -0.002 0.000 1.099 25 L CA -0.052 54.787 54.840 -0.002 0.000 0.808 25 L CB 1.246 43.303 42.059 -0.003 0.000 1.149 25 L HN 0.434 nan 8.230 nan 0.000 0.442 26 V N 3.425 123.338 119.914 -0.002 0.000 3.049 26 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 26 V C -0.558 175.533 176.094 -0.004 0.000 1.148 26 V CA -1.056 61.243 62.300 -0.001 0.000 0.990 26 V CB 2.646 34.470 31.823 0.002 0.000 1.039 26 V HN 0.655 nan 8.190 nan 0.000 0.430 27 K N 1.725 122.121 120.400 -0.006 0.000 2.098 27 K HA 0.705 5.024 4.320 -0.000 0.000 0.257 27 K C -0.427 176.169 176.600 -0.007 0.000 0.999 27 K CA -0.394 55.888 56.287 -0.009 0.000 0.924 27 K CB 1.685 34.177 32.500 -0.015 0.000 1.028 27 K HN 0.722 nan 8.250 nan 0.000 0.466 28 T N 0.341 114.891 114.554 -0.007 0.000 2.716 28 T HA 0.373 4.722 4.350 -0.000 0.000 0.286 28 T C 1.502 176.198 174.700 -0.007 0.000 1.052 28 T CA -0.723 61.373 62.100 -0.005 0.000 1.024 28 T CB 1.123 69.988 68.868 -0.004 0.000 1.349 28 T HN 0.439 nan 8.240 nan 0.000 0.525 29 I N 1.012 121.578 120.570 -0.006 0.000 2.333 29 I HA -0.092 4.078 4.170 -0.000 0.000 0.246 29 I C 2.462 178.575 176.117 -0.006 0.000 1.106 29 I CA 1.467 62.763 61.300 -0.006 0.000 1.411 29 I CB -0.009 37.988 38.000 -0.005 0.000 1.082 29 I HN 0.777 nan 8.210 nan 0.000 0.420 30 T N -3.238 111.313 114.554 -0.005 0.000 3.037 30 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 30 T C 0.057 174.754 174.700 -0.005 0.000 1.079 30 T CA -0.130 61.967 62.100 -0.005 0.000 1.067 30 T CB -0.204 68.662 68.868 -0.004 0.000 0.948 30 T HN 0.165 nan 8.240 nan 0.000 0.496 31 D N 1.350 121.747 120.400 -0.005 0.000 2.601 31 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 31 D C -0.133 176.163 176.300 -0.007 0.000 1.106 31 D CA -0.772 53.225 54.000 -0.005 0.000 0.873 31 D CB 1.589 42.387 40.800 -0.004 0.000 1.515 31 D HN 0.139 nan 8.370 nan 0.000 0.468 32 D N -0.044 120.351 120.400 -0.007 0.000 2.433 32 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 32 D C -0.329 175.966 176.300 -0.008 0.000 1.114 32 D CA 0.051 54.046 54.000 -0.009 0.000 0.837 32 D CB 0.543 41.336 40.800 -0.011 0.000 0.984 32 D HN 0.322 nan 8.370 nan 0.000 0.505 33 Q N 0.866 120.662 119.800 -0.006 0.000 2.444 33 Q HA 0.475 4.814 4.340 -0.000 0.000 0.251 33 Q C -1.455 174.543 176.000 -0.003 0.000 0.939 33 Q CA -0.345 55.455 55.803 -0.005 0.000 0.740 33 Q CB 2.477 31.212 28.738 -0.005 0.000 1.308 33 Q HN 0.228 nan 8.270 nan 0.000 0.461 34 I N 0.616 121.184 120.570 -0.003 0.000 2.608 34 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 34 I C -0.845 175.271 176.117 -0.001 0.000 1.049 34 I CA -0.560 60.739 61.300 -0.001 0.000 1.063 34 I CB 1.841 39.840 38.000 -0.002 0.000 1.248 34 I HN 0.442 nan 8.210 nan 0.000 0.424 35 E N 6.404 126.604 120.200 0.000 0.000 2.200 35 E HA 0.469 4.819 4.350 -0.000 0.000 0.283 35 E C -1.213 175.387 176.600 0.000 0.000 1.015 35 E CA -0.581 55.819 56.400 -0.001 0.000 0.819 35 E CB 1.396 31.096 29.700 -0.001 0.000 1.081 35 E HN 0.478 nan 8.360 nan 0.000 0.397 36 V N 1.158 121.071 119.914 -0.001 0.000 3.019 36 V HA 0.326 4.446 4.120 -0.000 0.000 0.317 36 V C 1.130 177.220 176.094 -0.007 0.000 1.094 36 V CA -0.698 61.603 62.300 0.002 0.000 1.000 36 V CB 1.325 33.152 31.823 0.007 0.000 1.060 36 V HN 0.677 nan 8.190 nan 0.000 0.443 37 T N 1.601 116.150 114.554 -0.009 0.000 2.759 37 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 37 T C 0.656 175.346 174.700 -0.018 0.000 1.042 37 T CA 2.631 64.708 62.100 -0.039 0.000 1.140 37 T CB -0.506 68.344 68.868 -0.030 0.000 0.864 37 T HN 0.943 nan 8.240 nan 0.000 0.455 38 N N -1.243 117.461 118.700 0.007 0.000 3.043 38 N HA 0.537 5.277 4.740 -0.000 0.000 0.243 38 N C -1.951 173.568 175.510 0.015 0.000 1.347 38 N CA -0.039 53.017 53.050 0.012 0.000 0.896 38 N CB 1.221 39.722 38.487 0.024 0.000 1.501 38 N HN 0.173 nan 8.380 nan 0.000 0.504 39 A N 0.154 122.982 122.820 0.014 0.000 2.588 39 A HA 0.807 5.127 4.320 -0.000 0.000 0.290 39 A C -1.349 176.245 177.584 0.016 0.000 1.136 39 A CA -0.454 51.592 52.037 0.015 0.000 0.681 39 A CB 1.396 20.403 19.000 0.012 0.000 1.282 39 A HN 0.613 nan 8.150 nan 0.000 0.421 40 T N -0.345 114.220 114.554 0.019 0.000 2.916 40 T HA 0.548 4.898 4.350 -0.000 0.000 0.298 40 T C -1.119 173.596 174.700 0.025 0.000 1.031 40 T CA -0.250 61.861 62.100 0.020 0.000 0.993 40 T CB 1.422 70.301 68.868 0.018 0.000 1.045 40 T HN 0.853 nan 8.240 nan 0.000 0.454 41 E N 3.201 123.416 120.200 0.025 0.000 2.316 41 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 41 E C 0.172 176.800 176.600 0.047 0.000 1.029 41 E CA -0.057 56.363 56.400 0.032 0.000 0.871 41 E CB 0.526 30.241 29.700 0.026 0.000 1.022 41 E HN 0.635 nan 8.360 nan 0.000 0.418 42 L N 3.409 124.679 121.223 0.077 0.000 2.766 42 L HA 0.280 4.620 4.340 -0.000 0.000 0.242 42 L C -0.432 176.537 176.870 0.165 0.000 1.136 42 L CA -0.231 54.682 54.840 0.122 0.000 0.933 42 L CB 0.677 42.862 42.059 0.210 0.000 1.241 42 L HN 0.285 nan 8.230 nan 0.000 0.522 43 V N 0.733 120.713 119.914 0.110 0.000 2.334 43 V HA 0.235 4.354 4.120 -0.000 0.000 0.281 43 V C -0.050 176.077 176.094 0.055 0.000 1.016 43 V CA -0.585 61.773 62.300 0.096 0.000 0.832 43 V CB 1.516 33.363 31.823 0.040 0.000 0.999 43 V HN 0.136 nan 8.190 nan 0.000 0.439 44 Q N 3.681 123.515 119.800 0.056 0.000 2.296 44 Q HA 0.289 4.628 4.340 -0.000 0.000 0.262 44 Q C 0.575 176.600 176.000 0.041 0.000 0.981 44 Q CA 0.417 56.246 55.803 0.043 0.000 0.905 44 Q CB 1.266 30.030 28.738 0.043 0.000 1.186 44 Q HN 0.857 nan 8.270 nan 0.000 0.399 45 S N 0.921 116.642 115.700 0.035 0.000 2.937 45 S HA 0.387 4.857 4.470 -0.000 0.000 0.252 45 S C -0.674 173.948 174.600 0.037 0.000 1.022 45 S CA -0.088 58.133 58.200 0.035 0.000 1.079 45 S CB -0.106 63.107 63.200 0.022 0.000 1.035 45 S HN 0.521 nan 8.310 nan 0.000 0.594 46 S N 0.302 116.024 115.700 0.038 0.000 2.536 46 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 46 S C -0.772 173.850 174.600 0.038 0.000 1.134 46 S CA -0.604 57.617 58.200 0.035 0.000 0.897 46 S CB 1.742 64.958 63.200 0.028 0.000 1.094 46 S HN 0.172 nan 8.310 nan 0.000 0.473 47 S N 0.361 116.083 115.700 0.037 0.000 2.621 47 S HA 0.609 5.079 4.470 -0.000 0.000 0.302 47 S C 1.351 175.969 174.600 0.031 0.000 1.093 47 S CA -0.000 58.222 58.200 0.038 0.000 1.017 47 S CB 1.142 64.367 63.200 0.041 0.000 1.077 47 S HN 1.012 nan 8.310 nan 0.000 0.517 48 T N 0.309 114.881 114.554 0.030 0.000 2.951 48 T HA 0.216 4.566 4.350 -0.000 0.000 0.268 48 T C 1.480 176.193 174.700 0.023 0.000 1.073 48 T CA 1.018 63.133 62.100 0.024 0.000 1.134 48 T CB -0.669 68.214 68.868 0.024 0.000 0.884 48 T HN 1.704 nan 8.240 nan 0.000 0.479 49 G N 1.026 109.841 108.800 0.025 0.000 2.157 49 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 49 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 49 G C -0.133 174.779 174.900 0.020 0.000 0.982 49 G CA 0.008 45.121 45.100 0.022 0.000 0.650 49 G HN 0.634 nan 8.290 nan 0.000 0.527 50 K N 0.014 120.428 120.400 0.023 0.000 2.422 50 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 50 K C -0.182 176.434 176.600 0.027 0.000 0.933 50 K CA -0.965 55.335 56.287 0.021 0.000 0.798 50 K CB 2.175 34.686 32.500 0.018 0.000 1.238 50 K HN 0.181 nan 8.250 nan 0.000 0.428 51 I N 2.186 122.770 120.570 0.024 0.000 2.322 51 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 51 I C 0.093 176.231 176.117 0.036 0.000 1.060 51 I CA -0.586 60.734 61.300 0.033 0.000 1.309 51 I CB 0.548 38.559 38.000 0.019 0.000 1.415 51 I HN 0.346 nan 8.210 nan 0.000 0.492 52 c N 5.848 124.477 118.600 0.048 0.000 2.632 52 c HA 0.008 4.578 4.570 -0.000 0.000 0.415 52 c C 1.635 175.756 174.090 0.051 0.000 1.332 52 c CA -0.686 55.669 56.329 0.044 0.000 1.874 52 c CB -0.550 41.987 42.510 0.045 0.000 2.596 52 c HN 0.794 nan 8.230 nan 0.000 0.590 53 N N 2.488 121.209 118.700 0.035 0.000 2.466 53 N HA -0.021 4.718 4.740 -0.000 0.000 0.211 53 N C -0.381 175.150 175.510 0.035 0.000 1.256 53 N CA 0.405 53.477 53.050 0.037 0.000 0.840 53 N CB -0.453 38.047 38.487 0.022 0.000 1.079 53 N HN 0.646 nan 8.380 nan 0.000 0.466 54 N N -0.260 118.458 118.700 0.029 0.000 2.367 54 N HA 0.198 4.938 4.740 -0.000 0.000 0.278 54 N C -2.685 172.793 175.510 -0.054 0.000 1.117 54 N CA -0.810 52.234 53.050 -0.009 0.000 0.867 54 N CB 3.134 41.613 38.487 -0.013 0.000 1.649 54 N HN -0.041 nan 8.380 nan 0.000 0.479 55 P HA 0.056 nan 4.420 nan 0.000 0.255 55 P C -0.370 176.819 177.300 -0.185 0.000 1.248 55 P CA 0.512 63.498 63.100 -0.189 0.000 0.807 55 P CB 0.386 31.955 31.700 -0.220 0.000 1.150 56 H N 0.641 119.769 119.070 0.096 0.000 2.505 56 H HA 0.257 4.814 4.556 0.001 0.000 0.355 56 H C 0.391 175.766 175.328 0.079 0.000 1.179 56 H CA -0.407 55.716 56.048 0.124 0.000 1.343 56 H CB 1.232 31.127 29.762 0.222 0.000 1.501 56 H HN -0.045 nan 8.280 nan 0.000 0.569 57 R N 2.278 122.897 120.500 0.199 0.000 2.272 57 R HA 0.154 4.494 4.340 -0.000 0.000 0.334 57 R C -0.730 175.643 176.300 0.121 0.000 1.117 57 R CA -0.581 55.597 56.100 0.131 0.000 0.966 57 R CB -0.542 29.829 30.300 0.119 0.000 1.049 57 R HN 0.304 nan 8.270 nan 0.000 0.477 58 I N 4.897 125.512 120.570 0.076 0.000 2.395 58 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 58 I C -0.385 175.727 176.117 -0.008 0.000 1.023 58 I CA -0.335 60.975 61.300 0.017 0.000 1.350 58 I CB 1.444 39.443 38.000 -0.002 0.000 1.409 58 I HN 0.478 nan 8.210 nan 0.000 0.507 59 L N 7.184 128.358 121.223 -0.081 0.000 2.316 59 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 59 L C -0.582 176.048 176.870 -0.401 0.000 1.006 59 L CA -0.317 54.423 54.840 -0.166 0.000 0.836 59 L CB 0.949 42.928 42.059 -0.134 0.000 1.221 59 L HN 0.458 nan 8.230 nan 0.000 0.418 60 D N 3.097 123.351 120.400 -0.244 0.000 2.348 60 D HA 0.216 4.856 4.640 -0.000 0.000 0.253 60 D C 1.035 177.148 176.300 -0.313 0.000 1.161 60 D CA 0.426 54.276 54.000 -0.251 0.000 0.876 60 D CB 2.030 42.769 40.800 -0.102 0.000 1.160 60 D HN 0.765 nan 8.370 nan 0.000 0.459 61 G N 4.236 112.740 108.800 -0.495 0.000 2.813 61 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.209 61 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.209 61 G C 1.435 176.301 174.900 -0.056 0.000 1.150 61 G CA 0.108 44.885 45.100 -0.538 0.000 0.785 61 G HN 0.632 nan 8.290 nan 0.000 0.535 62 I N 1.477 122.056 120.570 0.016 0.000 4.907 62 I HA -0.327 3.843 4.170 -0.000 0.000 0.038 62 I C 0.947 177.120 176.117 0.092 0.000 0.635 62 I CA 2.210 63.560 61.300 0.084 0.000 0.208 62 I CB -1.702 36.388 38.000 0.151 0.000 0.321 62 I HN 0.476 nan 8.210 nan 0.000 0.150 63 D N 2.127 122.619 120.400 0.153 0.000 2.587 63 D HA 0.382 5.022 4.640 -0.000 0.000 0.233 63 D C -0.255 176.078 176.300 0.056 0.000 1.213 63 D CA -0.224 53.875 54.000 0.165 0.000 0.827 63 D CB -0.226 40.785 40.800 0.351 0.000 1.006 63 D HN 0.400 nan 8.370 nan 0.000 0.490 64 c N 0.146 118.723 118.600 -0.039 0.000 2.408 64 c HA 0.584 5.154 4.570 -0.000 0.000 0.321 64 c C 0.550 174.552 174.090 -0.146 0.000 1.245 64 c CA -0.626 55.591 56.329 -0.187 0.000 1.523 64 c CB 1.318 43.637 42.510 -0.318 0.000 2.178 64 c HN 0.283 nan 8.230 nan 0.000 0.488 65 T N 2.347 116.822 114.554 -0.131 0.000 2.898 65 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 65 T C 1.216 175.715 174.700 -0.334 0.000 1.049 65 T CA -0.077 61.941 62.100 -0.138 0.000 1.095 65 T CB 0.534 69.374 68.868 -0.047 0.000 0.976 65 T HN 0.611 nan 8.240 nan 0.000 0.539 66 L N 3.967 124.813 121.223 -0.628 0.000 2.046 66 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 66 L C 2.105 178.612 176.870 -0.606 0.000 1.077 66 L CA 1.706 55.932 54.840 -1.023 0.000 0.747 66 L CB -0.618 40.637 42.059 -1.340 0.000 0.896 66 L HN 0.626 nan 8.230 nan 0.000 0.432 67 I N -0.037 120.261 120.570 -0.454 0.000 2.208 67 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 67 I C 2.161 178.104 176.117 -0.290 0.000 1.097 67 I CA 1.356 62.426 61.300 -0.383 0.000 1.363 67 I CB -1.469 36.342 38.000 -0.316 0.000 1.051 67 I HN 0.353 nan 8.210 nan 0.000 0.413 68 D N 0.995 121.287 120.400 -0.179 0.000 2.144 68 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 68 D C 2.285 178.494 176.300 -0.153 0.000 0.978 68 D CA 1.449 55.374 54.000 -0.125 0.000 0.833 68 D CB 0.023 40.785 40.800 -0.063 0.000 0.961 68 D HN 0.291 nan 8.370 nan 0.000 0.470 69 A N 1.050 123.739 122.820 -0.219 0.000 1.908 69 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 69 A C 2.241 179.777 177.584 -0.081 0.000 1.181 69 A CA 1.189 53.141 52.037 -0.142 0.000 0.627 69 A CB -0.772 18.056 19.000 -0.287 0.000 0.818 69 A HN 0.268 nan 8.150 nan 0.000 0.445 70 L N -0.414 120.686 121.223 -0.204 0.000 1.994 70 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 70 L C 2.316 179.113 176.870 -0.122 0.000 1.071 70 L CA 1.782 56.482 54.840 -0.232 0.000 0.745 70 L CB -0.336 41.439 42.059 -0.474 0.000 0.892 70 L HN 0.387 nan 8.230 nan 0.000 0.431 71 L N -0.125 120.964 121.223 -0.223 0.000 2.093 71 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 71 L C 1.296 178.154 176.870 -0.019 0.000 1.085 71 L CA 0.818 55.507 54.840 -0.253 0.000 0.755 71 L CB -0.797 40.878 42.059 -0.639 0.000 0.904 71 L HN 0.636 nan 8.230 nan 0.000 0.435 72 G N 0.791 109.619 108.800 0.047 0.000 2.526 72 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 72 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 72 G C -0.224 174.752 174.900 0.126 0.000 1.120 72 G CA -0.145 45.005 45.100 0.083 0.000 0.904 72 G HN 0.290 nan 8.290 nan 0.000 0.498 73 D N 0.328 120.800 120.400 0.121 0.000 2.458 73 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 73 D C -0.089 176.214 176.300 0.004 0.000 1.146 73 D CA -1.310 52.711 54.000 0.035 0.000 0.877 73 D CB 1.122 41.959 40.800 0.062 0.000 1.176 73 D HN 0.146 nan 8.370 nan 0.000 0.461 74 P HA -0.224 nan 4.420 nan 0.000 0.217 74 P C 1.239 178.592 177.300 0.088 0.000 1.162 74 P CA 1.781 64.910 63.100 0.048 0.000 0.901 74 P CB -0.251 31.481 31.700 0.054 0.000 0.793 75 H N -1.608 117.477 119.070 0.025 0.000 2.561 75 H HA 0.018 4.574 4.556 -0.000 0.000 0.278 75 H C 0.343 175.704 175.328 0.055 0.000 1.014 75 H CA 0.974 57.047 56.048 0.042 0.000 1.211 75 H CB -0.948 28.843 29.762 0.049 0.000 1.365 75 H HN 0.152 nan 8.280 nan 0.000 0.594 76 c N 1.500 119.967 118.600 -0.222 0.000 2.778 76 c HA 0.156 4.726 4.570 -0.000 0.000 0.294 76 c C 1.464 175.610 174.090 0.093 0.000 1.331 76 c CA -0.604 55.691 56.329 -0.057 0.000 1.741 76 c CB -0.262 42.179 42.510 -0.113 0.000 2.106 76 c HN 0.428 nan 8.230 nan 0.000 0.603 77 D N 1.583 121.999 120.400 0.027 0.000 2.309 77 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 77 D C 2.049 178.340 176.300 -0.015 0.000 0.968 77 D CA 0.960 54.976 54.000 0.027 0.000 0.882 77 D CB 0.071 40.883 40.800 0.020 0.000 0.918 77 D HN 0.328 nan 8.370 nan 0.000 0.503 78 V N 0.468 120.311 119.914 -0.118 0.000 2.324 78 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 78 V C 1.874 177.761 176.094 -0.345 0.000 1.060 78 V CA 1.335 63.451 62.300 -0.306 0.000 1.042 78 V CB -0.739 30.727 31.823 -0.594 0.000 0.650 78 V HN 0.126 nan 8.190 nan 0.000 0.450 79 F N -0.267 119.688 119.950 0.009 0.000 2.802 79 F HA 0.131 4.658 4.527 -0.001 0.000 0.300 79 F C 1.373 177.227 175.800 0.091 0.000 1.168 79 F CA -0.030 58.002 58.000 0.053 0.000 1.433 79 F CB -0.716 38.322 39.000 0.065 0.000 1.115 79 F HN 0.160 nan 8.300 nan 0.000 0.582 80 Q N 1.296 121.194 119.800 0.163 0.000 2.262 80 Q HA -0.079 4.261 4.340 -0.000 0.000 0.298 80 Q C 0.505 176.595 176.000 0.149 0.000 1.083 80 Q CA 0.434 56.324 55.803 0.144 0.000 0.962 80 Q CB -0.018 28.766 28.738 0.078 0.000 1.104 80 Q HN 0.235 nan 8.270 nan 0.000 0.376 81 N N 1.183 119.996 118.700 0.188 0.000 2.753 81 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 81 N C -0.939 174.677 175.510 0.177 0.000 1.097 81 N CA 1.276 54.425 53.050 0.164 0.000 0.786 81 N CB -0.768 37.778 38.487 0.098 0.000 1.137 81 N HN 0.629 nan 8.380 nan 0.000 0.566 82 E N -0.269 120.087 120.200 0.261 0.000 2.369 82 E HA 0.601 4.951 4.350 -0.000 0.000 0.255 82 E C -0.023 176.792 176.600 0.360 0.000 1.172 82 E CA 0.065 56.644 56.400 0.299 0.000 0.932 82 E CB 0.768 30.698 29.700 0.382 0.000 1.040 82 E HN 0.133 nan 8.360 nan 0.000 0.454 83 T N 1.254 116.019 114.554 0.351 0.000 2.894 83 T HA 0.700 5.050 4.350 -0.000 0.000 0.309 83 T C -1.780 173.112 174.700 0.320 0.000 1.208 83 T CA -0.490 61.710 62.100 0.167 0.000 1.016 83 T CB 0.339 69.228 68.868 0.035 0.000 1.192 83 T HN 0.519 nan 8.240 nan 0.000 0.491 84 W N 1.474 122.815 121.300 0.067 0.000 3.153 84 W HA 0.625 5.284 4.660 -0.001 0.000 0.316 84 W C -0.589 175.949 176.519 0.032 0.000 1.255 84 W CA -0.779 56.595 57.345 0.048 0.000 1.192 84 W CB 0.258 29.760 29.460 0.070 0.000 1.400 84 W HN 0.376 nan 8.180 nan 0.000 0.568 85 D N 0.672 121.185 120.400 0.189 0.000 2.262 85 D HA 0.095 4.735 4.640 -0.000 0.000 0.212 85 D C -0.373 175.966 176.300 0.065 0.000 0.964 85 D CA 0.956 55.030 54.000 0.123 0.000 0.875 85 D CB 0.682 41.593 40.800 0.186 0.000 0.996 85 D HN 0.213 nan 8.370 nan 0.000 0.497 86 L N 0.491 121.762 121.223 0.079 0.000 2.441 86 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 86 L C -1.614 175.246 176.870 -0.016 0.000 0.973 86 L CA -0.800 53.960 54.840 -0.134 0.000 0.842 86 L CB 1.628 43.391 42.059 -0.494 0.000 1.239 86 L HN -0.227 nan 8.230 nan 0.000 0.406 87 F N 5.614 125.361 119.950 -0.339 0.000 2.411 87 F HA 0.579 5.106 4.527 0.000 0.000 0.355 87 F C -0.334 175.248 175.800 -0.362 0.000 1.117 87 F CA -0.400 57.239 58.000 -0.603 0.000 1.139 87 F CB 1.040 39.346 39.000 -1.157 0.000 1.120 87 F HN 0.244 nan 8.300 nan 0.000 0.493 88 V N 6.364 126.099 119.914 -0.298 0.000 2.383 88 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 88 V C -0.133 175.911 176.094 -0.084 0.000 1.036 88 V CA -0.627 61.589 62.300 -0.140 0.000 0.889 88 V CB 1.133 32.866 31.823 -0.150 0.000 0.985 88 V HN 0.690 nan 8.190 nan 0.000 0.459 89 E N 4.652 124.872 120.200 0.033 0.000 2.216 89 E HA 0.464 4.814 4.350 -0.000 0.000 0.279 89 E C -0.565 176.037 176.600 0.003 0.000 0.997 89 E CA -0.853 55.575 56.400 0.046 0.000 0.817 89 E CB 1.323 31.044 29.700 0.035 0.000 1.096 89 E HN 0.434 nan 8.360 nan 0.000 0.393 90 R N 0.923 121.426 120.500 0.005 0.000 2.540 90 R HA 0.145 4.484 4.340 -0.000 0.000 0.287 90 R C 1.040 177.355 176.300 0.025 0.000 0.980 90 R CA -0.306 55.801 56.100 0.011 0.000 0.966 90 R CB 1.298 31.609 30.300 0.019 0.000 1.106 90 R HN 0.656 nan 8.270 nan 0.000 0.480 91 S N 0.974 116.687 115.700 0.023 0.000 2.447 91 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 91 S C 0.888 175.515 174.600 0.045 0.000 1.006 91 S CA 0.762 58.977 58.200 0.025 0.000 0.957 91 S CB 0.094 63.304 63.200 0.016 0.000 0.773 91 S HN 0.339 nan 8.310 nan 0.000 0.507 92 K N 1.925 122.363 120.400 0.063 0.000 2.437 92 K HA 0.465 4.784 4.320 -0.000 0.000 0.198 92 K C 0.615 177.320 176.600 0.175 0.000 1.024 92 K CA 0.220 56.566 56.287 0.099 0.000 1.148 92 K CB -0.454 32.099 32.500 0.088 0.000 0.860 92 K HN 0.519 nan 8.250 nan 0.000 0.515 93 A N 1.557 124.459 122.820 0.136 0.000 2.445 93 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 93 A C -0.035 177.666 177.584 0.194 0.000 1.075 93 A CA -0.099 52.020 52.037 0.138 0.000 0.777 93 A CB -0.264 18.765 19.000 0.048 0.000 1.013 93 A HN 0.293 nan 8.150 nan 0.000 0.493 94 F N -0.467 119.550 119.950 0.111 0.000 2.613 94 F HA 0.743 5.269 4.527 -0.000 0.000 0.310 94 F C -0.171 175.716 175.800 0.145 0.000 1.085 94 F CA -0.821 57.216 58.000 0.061 0.000 0.945 94 F CB 1.117 40.102 39.000 -0.025 0.000 1.298 94 F HN 0.392 nan 8.300 nan 0.000 0.455 95 S N 0.991 116.767 115.700 0.127 0.000 2.651 95 S HA 0.491 4.961 4.470 -0.000 0.000 0.291 95 S C -0.745 173.982 174.600 0.212 0.000 1.141 95 S CA -0.875 57.411 58.200 0.144 0.000 1.027 95 S CB 1.396 64.727 63.200 0.218 0.000 1.043 95 S HN 0.820 nan 8.310 nan 0.000 0.530 96 N N -0.432 118.379 118.700 0.185 0.000 2.635 96 N HA 0.359 5.099 4.740 -0.000 0.000 0.252 96 N C -1.082 174.478 175.510 0.084 0.000 1.589 96 N CA -0.046 53.104 53.050 0.167 0.000 0.828 96 N CB 0.431 39.046 38.487 0.213 0.000 1.403 96 N HN 0.669 nan 8.380 nan 0.000 0.518 97 c N -0.215 118.407 118.600 0.036 0.000 3.175 97 c HA 0.451 5.021 4.570 -0.000 0.000 0.375 97 c C -0.935 173.119 174.090 -0.061 0.000 2.777 97 c CA -0.592 55.657 56.329 -0.134 0.000 1.221 97 c CB -0.083 42.152 42.510 -0.458 0.000 3.182 97 c HN 0.420 nan 8.230 nan 0.000 0.440 98 Y N 3.380 123.512 120.300 -0.281 0.000 2.712 98 Y HA 0.251 4.800 4.550 -0.000 0.000 0.333 98 Y C -1.615 174.401 175.900 0.193 0.000 1.225 98 Y CA -0.178 57.911 58.100 -0.019 0.000 1.499 98 Y CB 0.643 39.089 38.460 -0.023 0.000 1.288 98 Y HN 0.416 nan 8.280 nan 0.000 0.575 99 P HA 0.011 nan 4.420 nan 0.000 0.271 99 P C -1.608 175.900 177.300 0.347 0.000 1.233 99 P CA 0.561 63.761 63.100 0.165 0.000 0.764 99 P CB 0.005 31.690 31.700 -0.026 0.000 0.825 100 Y N 1.158 121.557 120.300 0.164 0.000 2.633 100 Y HA 0.784 5.334 4.550 -0.000 0.000 0.339 100 Y C -0.776 175.148 175.900 0.040 0.000 1.045 100 Y CA -1.389 56.776 58.100 0.109 0.000 1.098 100 Y CB 1.587 40.061 38.460 0.023 0.000 1.296 100 Y HN 0.310 nan 8.280 nan 0.000 0.494 101 D N -0.004 120.430 120.400 0.057 0.000 2.661 101 D HA 0.465 5.105 4.640 -0.000 0.000 0.228 101 D C -1.808 174.528 176.300 0.060 0.000 1.183 101 D CA -0.622 53.335 54.000 -0.073 0.000 0.844 101 D CB 2.426 43.184 40.800 -0.069 0.000 1.555 101 D HN 0.537 nan 8.370 nan 0.000 0.453 102 V N 1.864 121.818 119.914 0.067 0.000 2.350 102 V HA 0.342 4.462 4.120 -0.000 0.000 0.285 102 V C -2.345 173.733 176.094 -0.027 0.000 1.014 102 V CA -1.486 60.834 62.300 0.033 0.000 0.831 102 V CB 1.312 33.243 31.823 0.181 0.000 1.000 102 V HN 0.464 nan 8.190 nan 0.000 0.433 103 P HA 0.157 nan 4.420 nan 0.000 0.267 103 P C 0.135 177.414 177.300 -0.034 0.000 1.209 103 P CA 0.327 63.365 63.100 -0.103 0.000 0.763 103 P CB 0.238 31.837 31.700 -0.168 0.000 0.816 104 D N 2.016 122.437 120.400 0.034 0.000 2.697 104 D HA -0.271 4.369 4.640 -0.000 0.000 0.238 104 D C 0.376 176.733 176.300 0.094 0.000 1.152 104 D CA 0.493 54.542 54.000 0.082 0.000 0.666 104 D CB -1.401 39.469 40.800 0.117 0.000 1.037 104 D HN 0.444 nan 8.370 nan 0.000 0.423 105 Y N 0.267 120.536 120.300 -0.051 0.000 2.151 105 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 105 Y C 2.222 178.065 175.900 -0.094 0.000 1.166 105 Y CA 2.889 60.941 58.100 -0.079 0.000 1.163 105 Y CB -0.520 37.892 38.460 -0.081 0.000 0.974 105 Y HN 0.274 nan 8.280 nan 0.000 0.511 106 A N -1.160 121.747 122.820 0.145 0.000 1.972 106 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 106 A C 2.380 179.922 177.584 -0.069 0.000 1.169 106 A CA 1.940 54.008 52.037 0.052 0.000 0.635 106 A CB -0.942 18.101 19.000 0.072 0.000 0.810 106 A HN 0.491 nan 8.150 nan 0.000 0.446 107 S N -0.624 115.043 115.700 -0.054 0.000 2.414 107 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 107 S C 1.806 176.226 174.600 -0.301 0.000 1.022 107 S CA 0.661 58.802 58.200 -0.099 0.000 0.958 107 S CB -0.277 62.947 63.200 0.041 0.000 0.797 107 S HN 0.522 nan 8.310 nan 0.000 0.493 108 L N 1.506 122.491 121.223 -0.397 0.000 2.017 108 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 108 L C 2.718 179.251 176.870 -0.561 0.000 1.073 108 L CA 1.414 55.861 54.840 -0.656 0.000 0.745 108 L CB -0.343 41.364 42.059 -0.587 0.000 0.894 108 L HN 0.274 nan 8.230 nan 0.000 0.432 109 R N -0.796 119.373 120.500 -0.550 0.000 2.117 109 R HA -0.223 4.117 4.340 -0.000 0.000 0.243 109 R C 2.511 178.614 176.300 -0.328 0.000 1.143 109 R CA 1.920 57.727 56.100 -0.488 0.000 0.968 109 R CB -0.213 29.809 30.300 -0.464 0.000 0.863 109 R HN 0.326 nan 8.270 nan 0.000 0.444 110 S N 0.472 116.016 115.700 -0.260 0.000 2.345 110 S HA -0.125 4.344 4.470 -0.000 0.000 0.220 110 S C 1.963 176.451 174.600 -0.186 0.000 1.031 110 S CA 1.457 59.551 58.200 -0.176 0.000 0.996 110 S CB -0.214 62.912 63.200 -0.124 0.000 0.882 110 S HN 0.420 nan 8.310 nan 0.000 0.445 111 L N 0.352 121.408 121.223 -0.278 0.000 2.313 111 L HA 0.261 4.601 4.340 -0.000 0.000 0.214 111 L C 2.140 178.872 176.870 -0.231 0.000 1.119 111 L CA 0.981 55.666 54.840 -0.258 0.000 0.809 111 L CB -0.850 40.985 42.059 -0.374 0.000 0.933 111 L HN 0.138 nan 8.230 nan 0.000 0.449 112 V N 1.015 120.762 119.914 -0.279 0.000 2.283 112 V HA -0.178 3.941 4.120 -0.000 0.000 0.243 112 V C 3.075 179.181 176.094 0.021 0.000 1.039 112 V CA 1.722 63.911 62.300 -0.185 0.000 1.016 112 V CB -1.137 30.506 31.823 -0.300 0.000 0.650 112 V HN 0.582 nan 8.190 nan 0.000 0.449 113 A N -0.847 121.972 122.820 -0.001 0.000 1.986 113 A HA -0.274 4.045 4.320 -0.000 0.000 0.220 113 A C 2.509 180.236 177.584 0.238 0.000 1.171 113 A CA 2.468 54.618 52.037 0.189 0.000 0.640 113 A CB -0.693 18.303 19.000 -0.006 0.000 0.811 113 A HN 0.471 nan 8.150 nan 0.000 0.451 114 S N -0.631 115.100 115.700 0.051 0.000 2.446 114 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 114 S C 2.176 176.745 174.600 -0.051 0.000 1.016 114 S CA 1.446 59.653 58.200 0.012 0.000 0.943 114 S CB -0.348 62.839 63.200 -0.022 0.000 0.786 114 S HN 0.867 nan 8.310 nan 0.000 0.508 115 S N 0.022 115.665 115.700 -0.095 0.000 2.501 115 S HA 0.280 4.750 4.470 -0.000 0.000 0.220 115 S C 1.496 175.905 174.600 -0.319 0.000 0.997 115 S CA 0.901 59.010 58.200 -0.152 0.000 0.919 115 S CB -0.400 62.729 63.200 -0.118 0.000 0.778 115 S HN 1.031 nan 8.310 nan 0.000 0.523 116 G N 0.406 108.890 108.800 -0.526 0.000 2.198 116 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 116 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 116 G C 0.035 174.107 174.900 -1.380 0.000 1.042 116 G CA 0.443 44.709 45.100 -1.390 0.000 0.791 116 G HN 1.117 nan 8.290 nan 0.000 0.502 117 T N -1.511 112.534 114.554 -0.847 0.000 2.982 117 T HA 0.528 4.878 4.350 -0.000 0.000 0.321 117 T C -0.246 174.450 174.700 -0.006 0.000 1.229 117 T CA -0.476 61.408 62.100 -0.361 0.000 1.044 117 T CB 1.243 69.992 68.868 -0.198 0.000 1.184 117 T HN 0.537 nan 8.240 nan 0.000 0.477 118 L N 3.247 124.604 121.223 0.223 0.000 2.910 118 L HA 0.481 4.821 4.340 -0.000 0.000 0.252 118 L C 0.597 177.717 176.870 0.417 0.000 1.195 118 L CA 0.174 55.261 54.840 0.411 0.000 1.003 118 L CB -0.034 42.297 42.059 0.454 0.000 1.328 118 L HN 0.722 nan 8.230 nan 0.000 0.540 119 E N 0.212 120.550 120.200 0.231 0.000 2.493 119 E HA -0.003 4.347 4.350 -0.000 0.000 0.255 119 E C -0.846 175.796 176.600 0.071 0.000 0.999 119 E CA 0.459 56.928 56.400 0.114 0.000 0.934 119 E CB 0.388 30.094 29.700 0.011 0.000 0.940 119 E HN 0.064 nan 8.360 nan 0.000 0.473 120 F N 4.347 124.168 119.950 -0.215 0.000 2.508 120 F HA 0.421 4.947 4.527 -0.001 0.000 0.325 120 F C -1.030 174.517 175.800 -0.422 0.000 1.090 120 F CA -1.199 56.510 58.000 -0.485 0.000 0.945 120 F CB 0.946 39.611 39.000 -0.558 0.000 1.156 120 F HN 0.214 nan 8.300 nan 0.000 0.463 121 I N 4.194 123.985 120.570 -1.298 0.000 2.410 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 121 I C -0.120 175.385 176.117 -1.021 0.000 1.009 121 I CA -0.570 60.144 61.300 -0.977 0.000 1.111 121 I CB 1.214 38.513 38.000 -1.169 0.000 1.262 121 I HN 0.500 nan 8.210 nan 0.000 0.443 122 T N 6.523 120.807 114.554 -0.450 0.000 2.851 122 T HA 0.267 4.617 4.350 -0.000 0.000 0.298 122 T C 0.277 174.929 174.700 -0.082 0.000 0.977 122 T CA -0.213 61.788 62.100 -0.165 0.000 1.126 122 T CB 0.833 69.743 68.868 0.071 0.000 0.916 122 T HN 0.432 nan 8.240 nan 0.000 0.529 123 E N 0.883 121.118 120.200 0.059 0.000 2.244 123 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 123 E C 0.308 176.919 176.600 0.018 0.000 0.914 123 E CA -1.015 55.395 56.400 0.017 0.000 0.794 123 E CB 1.525 31.221 29.700 -0.007 0.000 1.210 123 E HN 0.686 nan 8.360 nan 0.000 0.414 124 G N 2.243 110.972 108.800 -0.118 0.000 3.101 124 G HA2 0.189 4.149 3.960 -0.000 0.000 0.272 124 G HA3 0.189 4.149 3.960 -0.000 0.000 0.272 124 G C -0.557 174.219 174.900 -0.207 0.000 0.801 124 G CA -0.215 44.832 45.100 -0.089 0.000 1.978 124 G HN 0.231 nan 8.290 nan 0.000 0.591 125 F N 0.892 120.805 119.950 -0.062 0.000 2.471 125 F HA 0.287 4.814 4.527 -0.000 0.000 0.353 125 F C 1.125 176.621 175.800 -0.507 0.000 1.113 125 F CA 0.334 58.143 58.000 -0.319 0.000 1.262 125 F CB 1.560 40.438 39.000 -0.203 0.000 1.146 125 F HN 0.026 nan 8.300 nan 0.000 0.578 126 T N 3.238 117.481 114.554 -0.517 0.000 2.809 126 T HA 0.208 4.557 4.350 -0.000 0.000 0.296 126 T C -1.125 173.251 174.700 -0.541 0.000 1.015 126 T CA -0.463 61.402 62.100 -0.392 0.000 0.954 126 T CB 0.038 68.776 68.868 -0.216 0.000 0.950 126 T HN 0.368 nan 8.240 nan 0.000 0.450 127 W N 3.448 124.778 121.300 0.050 0.000 2.311 127 W HA 0.393 5.053 4.660 -0.001 0.000 0.317 127 W C 0.813 177.310 176.519 -0.036 0.000 1.065 127 W CA -0.958 56.386 57.345 -0.001 0.000 1.364 127 W CB 0.384 29.837 29.460 -0.010 0.000 1.233 127 W HN 0.520 nan 8.180 nan 0.000 0.409 128 T N 0.012 114.608 114.554 0.070 0.000 2.767 128 T HA 0.585 4.934 4.350 -0.000 0.000 0.288 128 T C 0.892 175.592 174.700 -0.001 0.000 0.963 128 T CA 0.107 62.222 62.100 0.025 0.000 1.019 128 T CB 1.493 70.355 68.868 -0.010 0.000 0.923 128 T HN 1.109 nan 8.240 nan 0.000 0.468 129 G N 1.696 110.489 108.800 -0.011 0.000 2.144 129 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 129 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 129 G C -0.045 174.800 174.900 -0.090 0.000 0.988 129 G CA 0.006 45.081 45.100 -0.042 0.000 0.659 129 G HN 1.861 nan 8.290 nan 0.000 0.522 130 V N -3.586 116.279 119.914 -0.082 0.000 3.160 130 V HA 0.942 5.061 4.120 -0.000 0.000 0.310 130 V C 0.061 176.132 176.094 -0.038 0.000 1.181 130 V CA -0.518 61.712 62.300 -0.117 0.000 1.047 130 V CB 1.698 33.360 31.823 -0.269 0.000 1.068 130 V HN 0.403 nan 8.190 nan 0.000 0.441 131 T N 2.145 116.675 114.554 -0.041 0.000 2.749 131 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 131 T C -0.168 174.494 174.700 -0.063 0.000 0.970 131 T CA -0.121 61.950 62.100 -0.049 0.000 0.980 131 T CB 0.967 69.785 68.868 -0.082 0.000 0.924 131 T HN 0.782 nan 8.240 nan 0.000 0.456 132 Q N 1.787 121.572 119.800 -0.024 0.000 2.316 132 Q HA 0.255 4.595 4.340 -0.000 0.000 0.215 132 Q C 0.216 176.184 176.000 -0.054 0.000 1.020 132 Q CA -0.745 55.045 55.803 -0.022 0.000 0.970 132 Q CB 0.361 29.140 28.738 0.067 0.000 1.187 132 Q HN 0.599 nan 8.270 nan 0.000 0.546 133 N N -1.113 117.567 118.700 -0.033 0.000 2.725 133 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 133 N C -0.448 175.004 175.510 -0.096 0.000 1.103 133 N CA 0.928 53.966 53.050 -0.020 0.000 0.707 133 N CB -1.823 36.674 38.487 0.017 0.000 1.043 133 N HN 0.711 nan 8.380 nan 0.000 0.553 134 G N -1.208 107.456 108.800 -0.226 0.000 2.554 134 G HA2 0.503 4.463 3.960 -0.000 0.000 0.238 134 G HA3 0.503 4.463 3.960 -0.000 0.000 0.238 134 G C 0.699 175.441 174.900 -0.263 0.000 1.259 134 G CA 0.355 45.191 45.100 -0.441 0.000 0.843 134 G HN 0.506 nan 8.290 nan 0.000 0.582 135 G N -1.374 107.313 108.800 -0.188 0.000 2.721 135 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 135 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 135 G C -1.104 173.942 174.900 0.245 0.000 1.383 135 G CA 0.358 45.552 45.100 0.156 0.000 0.788 135 G HN 1.301 nan 8.290 nan 0.000 0.500 136 S N -1.742 114.188 115.700 0.383 0.000 2.607 136 S HA 0.393 4.863 4.470 -0.000 0.000 0.273 136 S C 0.338 175.067 174.600 0.216 0.000 1.148 136 S CA -0.485 57.939 58.200 0.374 0.000 0.833 136 S CB 1.821 65.446 63.200 0.710 0.000 1.130 136 S HN 0.518 nan 8.310 nan 0.000 0.470 137 N N 1.092 119.880 118.700 0.146 0.000 2.459 137 N HA 0.182 4.922 4.740 -0.000 0.000 0.181 137 N C 1.245 176.782 175.510 0.045 0.000 1.046 137 N CA 1.101 54.196 53.050 0.075 0.000 0.904 137 N CB -0.019 38.496 38.487 0.047 0.000 0.964 137 N HN 0.636 nan 8.380 nan 0.000 0.444 138 A N -1.376 121.466 122.820 0.037 0.000 2.275 138 A HA 0.182 4.502 4.320 -0.000 0.000 0.212 138 A C 0.625 178.208 177.584 -0.001 0.000 1.201 138 A CA -0.024 51.998 52.037 -0.025 0.000 0.843 138 A CB -0.202 18.715 19.000 -0.138 0.000 0.873 138 A HN 0.376 nan 8.150 nan 0.000 0.492 139 c N 0.853 119.479 118.600 0.042 0.000 3.414 139 c HA 0.518 5.088 4.570 -0.000 0.000 0.208 139 c C -0.232 173.879 174.090 0.034 0.000 1.422 139 c CA -0.957 55.367 56.329 -0.008 0.000 1.437 139 c CB -1.550 40.912 42.510 -0.080 0.000 1.850 139 c HN 0.310 nan 8.230 nan 0.000 0.481 140 K N 2.441 122.864 120.400 0.039 0.000 2.378 140 K HA 0.206 4.526 4.320 -0.000 0.000 0.288 140 K C 0.295 176.924 176.600 0.048 0.000 1.057 140 K CA 0.434 56.750 56.287 0.048 0.000 0.971 140 K CB 0.069 32.594 32.500 0.042 0.000 0.975 140 K HN 0.664 nan 8.250 nan 0.000 0.475 141 R N 3.336 123.867 120.500 0.051 0.000 2.204 141 R HA 0.345 4.684 4.340 -0.000 0.000 0.341 141 R C 0.406 176.735 176.300 0.048 0.000 1.035 141 R CA 0.604 56.734 56.100 0.051 0.000 0.887 141 R CB 0.219 30.550 30.300 0.052 0.000 1.114 141 R HN 0.855 nan 8.270 nan 0.000 0.473 142 G N 5.217 114.045 108.800 0.047 0.000 2.556 142 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.283 142 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.283 142 G C -1.996 172.926 174.900 0.036 0.000 1.177 142 G CA -0.101 45.024 45.100 0.041 0.000 0.978 142 G HN 0.620 nan 8.290 nan 0.000 0.554 143 P HA 0.532 nan 4.420 nan 0.000 0.205 143 P C -0.034 177.283 177.300 0.029 0.000 1.858 143 P CA 0.969 64.086 63.100 0.028 0.000 0.998 143 P CB 0.436 32.150 31.700 0.023 0.000 1.875 144 G N -0.533 108.288 108.800 0.035 0.000 2.702 144 G HA2 0.350 4.309 3.960 -0.000 0.000 0.296 144 G HA3 0.350 4.309 3.960 -0.000 0.000 0.296 144 G C -1.251 173.677 174.900 0.047 0.000 1.463 144 G CA -0.412 44.711 45.100 0.037 0.000 0.890 144 G HN 0.001 nan 8.290 nan 0.000 0.534 145 S N 1.102 116.831 115.700 0.049 0.000 2.481 145 S HA 0.550 5.020 4.470 -0.000 0.000 0.276 145 S C -0.200 174.455 174.600 0.092 0.000 1.247 145 S CA -0.198 58.044 58.200 0.070 0.000 1.053 145 S CB 1.596 64.833 63.200 0.062 0.000 0.925 145 S HN 0.722 nan 8.310 nan 0.000 0.491 146 D N 0.085 120.560 120.400 0.125 0.000 3.076 146 D HA 0.707 5.347 4.640 -0.000 0.000 0.301 146 D C -1.166 175.300 176.300 0.276 0.000 1.260 146 D CA -0.418 53.678 54.000 0.159 0.000 1.027 146 D CB 0.868 41.732 40.800 0.107 0.000 1.370 146 D HN 0.335 nan 8.370 nan 0.000 0.602 147 F N -0.665 119.296 119.950 0.019 0.000 3.016 147 F HA 0.522 5.049 4.527 -0.000 0.000 0.324 147 F C -0.925 174.804 175.800 -0.119 0.000 1.196 147 F CA -1.119 56.854 58.000 -0.045 0.000 0.929 147 F CB 0.736 39.813 39.000 0.128 0.000 1.440 147 F HN 0.197 nan 8.300 nan 0.000 0.505 148 F N 2.039 121.816 119.950 -0.288 0.000 2.578 148 F HA 0.110 4.637 4.527 -0.001 0.000 0.381 148 F C 1.708 177.514 175.800 0.009 0.000 1.069 148 F CA 0.753 58.633 58.000 -0.200 0.000 1.231 148 F CB 0.474 39.249 39.000 -0.376 0.000 1.086 148 F HN 0.449 nan 8.300 nan 0.000 0.564 149 S N 1.782 117.564 115.700 0.136 0.000 2.419 149 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 149 S C 1.714 176.330 174.600 0.026 0.000 1.019 149 S CA 0.949 59.199 58.200 0.084 0.000 0.982 149 S CB -0.221 62.998 63.200 0.032 0.000 0.789 149 S HN 0.630 nan 8.310 nan 0.000 0.490 150 R N 0.274 120.758 120.500 -0.026 0.000 2.334 150 R HA 0.518 4.858 4.340 -0.000 0.000 0.216 150 R C -0.167 176.156 176.300 0.038 0.000 0.905 150 R CA 0.055 56.032 56.100 -0.205 0.000 1.064 150 R CB -0.023 30.037 30.300 -0.401 0.000 1.046 150 R HN 0.427 nan 8.270 nan 0.000 0.508 151 L N -0.849 120.487 121.223 0.189 0.000 2.323 151 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 151 L C -0.535 176.527 176.870 0.320 0.000 1.012 151 L CA -0.898 54.102 54.840 0.266 0.000 0.820 151 L CB 2.226 44.467 42.059 0.302 0.000 1.334 151 L HN 0.025 nan 8.230 nan 0.000 0.427 152 N N 0.657 119.477 118.700 0.200 0.000 2.531 152 N HA 0.177 4.917 4.740 -0.000 0.000 0.268 152 N C -1.302 174.209 175.510 0.001 0.000 1.023 152 N CA -0.652 52.457 53.050 0.099 0.000 0.896 152 N CB 1.084 39.599 38.487 0.046 0.000 1.233 152 N HN 0.436 nan 8.380 nan 0.000 0.512 153 W N 5.656 126.747 121.300 -0.349 0.000 2.238 153 W HA 0.366 5.026 4.660 -0.000 0.000 0.321 153 W C -1.554 174.784 176.519 -0.302 0.000 1.293 153 W CA -0.477 56.583 57.345 -0.476 0.000 1.204 153 W CB 0.442 29.325 29.460 -0.961 0.000 1.167 153 W HN 0.312 nan 8.180 nan 0.000 0.553 154 L N 5.676 127.027 121.223 0.212 0.000 2.362 154 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 154 L C 0.444 177.460 176.870 0.243 0.000 0.998 154 L CA -0.524 54.352 54.840 0.061 0.000 0.820 154 L CB 1.909 43.944 42.059 -0.040 0.000 1.270 154 L HN 0.483 nan 8.230 nan 0.000 0.415 155 T N -0.736 113.863 114.554 0.075 0.000 2.907 155 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 155 T C -0.300 174.520 174.700 0.200 0.000 1.066 155 T CA -1.175 60.983 62.100 0.097 0.000 1.012 155 T CB 1.602 70.314 68.868 -0.260 0.000 1.184 155 T HN 0.527 nan 8.240 nan 0.000 0.522 156 K N 0.132 120.679 120.400 0.245 0.000 2.286 156 K HA 0.369 4.689 4.320 -0.000 0.000 0.256 156 K C -0.043 176.584 176.600 0.046 0.000 0.999 156 K CA -0.591 55.826 56.287 0.217 0.000 0.908 156 K CB 0.287 32.898 32.500 0.185 0.000 0.981 156 K HN 0.431 nan 8.250 nan 0.000 0.500 157 S N 0.701 116.412 115.700 0.019 0.000 2.422 157 S HA 0.434 4.904 4.470 -0.000 0.000 0.308 157 S C 0.794 175.397 174.600 0.005 0.000 1.097 157 S CA 0.352 58.549 58.200 -0.004 0.000 1.099 157 S CB -0.042 63.150 63.200 -0.014 0.000 0.976 157 S HN 0.983 nan 8.310 nan 0.000 0.471 158 G N 4.555 113.352 108.800 -0.004 0.000 3.434 158 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.343 158 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.343 158 G C 1.151 176.056 174.900 0.008 0.000 1.240 158 G CA 0.981 46.080 45.100 -0.002 0.000 0.996 158 G HN 1.130 nan 8.290 nan 0.000 0.650 159 S N 0.568 116.279 115.700 0.018 0.000 2.578 159 S HA 0.474 4.943 4.470 -0.000 0.000 0.228 159 S C 0.474 175.102 174.600 0.046 0.000 1.022 159 S CA 1.358 59.573 58.200 0.026 0.000 0.967 159 S CB 0.102 63.313 63.200 0.020 0.000 0.914 159 S HN 1.628 nan 8.310 nan 0.000 0.515 160 T N -0.523 114.066 114.554 0.058 0.000 2.916 160 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 160 T C -1.485 173.300 174.700 0.142 0.000 1.119 160 T CA -0.534 61.623 62.100 0.094 0.000 1.008 160 T CB 1.372 70.282 68.868 0.071 0.000 1.129 160 T HN 0.120 nan 8.240 nan 0.000 0.480 161 Y N 4.243 124.574 120.300 0.050 0.000 2.369 161 Y HA 0.473 5.023 4.550 -0.000 0.000 0.337 161 Y C -2.296 173.639 175.900 0.059 0.000 0.961 161 Y CA -1.930 56.211 58.100 0.068 0.000 1.186 161 Y CB 1.409 39.933 38.460 0.106 0.000 1.139 161 Y HN 0.514 nan 8.280 nan 0.000 0.494 162 P HA 0.089 nan 4.420 nan 0.000 0.279 162 P C -0.927 176.444 177.300 0.118 0.000 1.282 162 P CA -0.326 62.809 63.100 0.059 0.000 0.788 162 P CB 1.437 33.129 31.700 -0.014 0.000 1.139 163 V N 1.665 121.634 119.914 0.092 0.000 2.356 163 V HA 0.024 4.144 4.120 -0.000 0.000 0.258 163 V C 0.604 176.744 176.094 0.075 0.000 1.065 163 V CA -0.377 61.986 62.300 0.105 0.000 0.935 163 V CB -0.310 31.555 31.823 0.070 0.000 1.061 163 V HN 0.317 nan 8.190 nan 0.000 0.484 164 L N 5.238 126.523 121.223 0.103 0.000 2.513 164 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 164 L C 0.403 177.333 176.870 0.100 0.000 1.187 164 L CA 0.703 55.617 54.840 0.123 0.000 0.895 164 L CB -0.093 42.092 42.059 0.209 0.000 1.147 164 L HN 0.739 nan 8.230 nan 0.000 0.483 165 N N 2.913 121.650 118.700 0.062 0.000 2.607 165 N HA 0.513 5.253 4.740 -0.000 0.000 0.271 165 N C -1.283 174.222 175.510 -0.009 0.000 1.142 165 N CA -0.503 52.560 53.050 0.023 0.000 0.810 165 N CB 1.067 39.556 38.487 0.003 0.000 1.306 165 N HN 0.273 nan 8.380 nan 0.000 0.536 166 V N -0.332 119.575 119.914 -0.012 0.000 2.960 166 V HA 0.866 4.985 4.120 -0.000 0.000 0.315 166 V C -0.106 175.963 176.094 -0.042 0.000 1.087 166 V CA -0.565 61.690 62.300 -0.076 0.000 0.982 166 V CB 1.536 33.236 31.823 -0.205 0.000 1.039 166 V HN 0.438 nan 8.190 nan 0.000 0.437 167 T N 2.708 117.219 114.554 -0.071 0.000 2.903 167 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 167 T C -1.194 173.438 174.700 -0.113 0.000 1.093 167 T CA -0.458 61.601 62.100 -0.068 0.000 1.002 167 T CB 1.573 70.397 68.868 -0.074 0.000 1.127 167 T HN 1.178 nan 8.240 nan 0.000 0.488 168 M N 5.771 125.309 119.600 -0.104 0.000 2.284 168 M HA 0.426 4.906 4.480 -0.000 0.000 0.229 168 M C -2.768 173.483 176.300 -0.081 0.000 0.984 168 M CA -1.588 53.619 55.300 -0.155 0.000 1.016 168 M CB 1.883 34.349 32.600 -0.224 0.000 2.379 168 M HN 0.283 nan 8.290 nan 0.000 0.459 169 P HA 0.164 nan 4.420 nan 0.000 0.272 169 P C -0.985 176.277 177.300 -0.063 0.000 1.223 169 P CA -0.098 62.964 63.100 -0.064 0.000 0.784 169 P CB 0.645 32.301 31.700 -0.073 0.000 0.923 170 N N 2.211 120.869 118.700 -0.071 0.000 2.527 170 N HA 0.104 4.844 4.740 -0.000 0.000 0.236 170 N C -0.056 175.359 175.510 -0.158 0.000 0.999 170 N CA -0.115 52.854 53.050 -0.134 0.000 0.935 170 N CB -0.683 37.728 38.487 -0.126 0.000 1.132 170 N HN 0.302 nan 8.380 nan 0.000 0.511 171 N N 1.690 120.281 118.700 -0.181 0.000 2.205 171 N HA 0.074 4.814 4.740 -0.000 0.000 0.201 171 N C -0.722 174.665 175.510 -0.205 0.000 1.128 171 N CA -0.313 52.644 53.050 -0.155 0.000 0.867 171 N CB 0.657 39.078 38.487 -0.111 0.000 0.996 171 N HN 0.564 nan 8.380 nan 0.000 0.503 172 D N -0.422 119.767 120.400 -0.352 0.000 2.453 172 D HA 0.098 4.738 4.640 -0.000 0.000 0.282 172 D C 0.438 176.489 176.300 -0.416 0.000 1.222 172 D CA -0.179 53.532 54.000 -0.482 0.000 1.079 172 D CB 0.413 40.570 40.800 -1.071 0.000 1.128 172 D HN 0.253 nan 8.370 nan 0.000 0.568 173 N N -0.973 117.478 118.700 -0.416 0.000 2.433 173 N HA 0.228 4.968 4.740 -0.000 0.000 0.270 173 N C -1.274 174.206 175.510 -0.049 0.000 1.354 173 N CA -0.560 52.392 53.050 -0.163 0.000 0.889 173 N CB 0.109 38.573 38.487 -0.039 0.000 1.285 173 N HN 0.242 nan 8.380 nan 0.000 0.503 174 F N -2.071 117.858 119.950 -0.036 0.000 2.626 174 F HA 0.633 5.160 4.527 0.000 0.000 0.311 174 F C -0.864 174.904 175.800 -0.053 0.000 1.088 174 F CA -1.630 56.353 58.000 -0.030 0.000 0.949 174 F CB 0.685 39.675 39.000 -0.016 0.000 1.322 174 F HN -0.280 nan 8.300 nan 0.000 0.461 175 D N 1.225 121.771 120.400 0.243 0.000 2.362 175 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 175 D C -0.756 175.669 176.300 0.209 0.000 1.132 175 D CA -0.057 54.034 54.000 0.152 0.000 0.907 175 D CB 1.026 41.907 40.800 0.135 0.000 1.195 175 D HN 0.503 nan 8.370 nan 0.000 0.429 176 K N 0.977 121.415 120.400 0.064 0.000 2.323 176 K HA 0.374 4.694 4.320 -0.000 0.000 0.259 176 K C -0.844 175.787 176.600 0.052 0.000 0.947 176 K CA -1.023 55.226 56.287 -0.063 0.000 0.819 176 K CB 2.036 34.259 32.500 -0.462 0.000 1.109 176 K HN 0.168 nan 8.250 nan 0.000 0.429 177 L N 4.100 125.412 121.223 0.150 0.000 2.265 177 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 177 L C -1.513 175.521 176.870 0.274 0.000 1.058 177 L CA 0.004 55.000 54.840 0.260 0.000 0.809 177 L CB 0.013 42.225 42.059 0.255 0.000 1.179 177 L HN 0.426 nan 8.230 nan 0.000 0.429 178 Y N 5.460 126.057 120.300 0.495 0.000 2.352 178 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 178 Y C 0.011 176.240 175.900 0.548 0.000 0.992 178 Y CA -0.470 57.960 58.100 0.550 0.000 1.100 178 Y CB 1.598 40.363 38.460 0.509 0.000 1.192 178 Y HN 0.430 nan 8.280 nan 0.000 0.458 179 I N 4.839 125.800 120.570 0.652 0.000 2.378 179 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 179 I C -0.843 175.518 176.117 0.406 0.000 0.992 179 I CA -0.570 60.961 61.300 0.385 0.000 1.154 179 I CB 0.863 39.007 38.000 0.240 0.000 1.315 179 I HN 0.688 nan 8.210 nan 0.000 0.448 180 W N 4.712 126.132 121.300 0.201 0.000 3.165 180 W HA 0.885 5.545 4.660 -0.000 0.000 0.351 180 W C -0.676 175.913 176.519 0.116 0.000 1.164 180 W CA -1.096 56.321 57.345 0.121 0.000 1.074 180 W CB 0.994 30.510 29.460 0.094 0.000 1.499 180 W HN 0.588 nan 8.180 nan 0.000 0.600 181 G N -0.013 109.071 108.800 0.473 0.000 2.619 181 G HA2 0.613 4.573 3.960 -0.000 0.000 0.305 181 G HA3 0.613 4.573 3.960 -0.000 0.000 0.305 181 G C -2.430 172.645 174.900 0.292 0.000 1.330 181 G CA -0.950 44.321 45.100 0.285 0.000 0.789 181 G HN 0.730 nan 8.290 nan 0.000 0.487 182 I N -0.475 120.171 120.570 0.128 0.000 2.802 182 I HA 0.473 4.643 4.170 -0.000 0.000 0.298 182 I C -1.148 174.870 176.117 -0.165 0.000 1.176 182 I CA -0.993 60.285 61.300 -0.037 0.000 1.025 182 I CB 2.471 40.434 38.000 -0.061 0.000 1.243 182 I HN 0.692 nan 8.210 nan 0.000 0.424 183 H N 6.361 125.245 119.070 -0.310 0.000 2.519 183 H HA 0.357 4.912 4.556 -0.000 0.000 0.316 183 H C -1.222 173.982 175.328 -0.206 0.000 1.065 183 H CA -0.581 55.322 56.048 -0.242 0.000 1.264 183 H CB 0.759 30.426 29.762 -0.159 0.000 1.413 183 H HN 0.546 nan 8.280 nan 0.000 0.465 184 H N 6.688 125.611 119.070 -0.245 0.000 2.690 184 H HA 0.212 4.768 4.556 -0.000 0.000 0.289 184 H C -2.339 172.777 175.328 -0.353 0.000 1.089 184 H CA -1.908 54.025 56.048 -0.192 0.000 1.299 184 H CB 1.192 30.913 29.762 -0.068 0.000 1.405 184 H HN 0.528 nan 8.280 nan 0.000 0.463 185 P HA 0.102 nan 4.420 nan 0.000 0.274 185 P C 0.683 178.013 177.300 0.049 0.000 1.237 185 P CA -0.263 62.810 63.100 -0.044 0.000 0.793 185 P CB 1.161 32.949 31.700 0.148 0.000 0.977 186 S N -0.802 114.951 115.700 0.088 0.000 2.377 186 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 186 S C 0.907 175.558 174.600 0.086 0.000 1.030 186 S CA 1.293 59.546 58.200 0.088 0.000 0.970 186 S CB -0.478 62.786 63.200 0.107 0.000 0.830 186 S HN 0.747 nan 8.310 nan 0.000 0.473 187 T N -0.626 113.985 114.554 0.095 0.000 2.916 187 T HA 0.406 4.755 4.350 -0.000 0.000 0.292 187 T C 0.393 175.143 174.700 0.083 0.000 1.055 187 T CA -0.930 61.219 62.100 0.082 0.000 1.009 187 T CB 1.187 70.103 68.868 0.080 0.000 1.118 187 T HN -0.049 nan 8.240 nan 0.000 0.497 188 N N 0.385 119.126 118.700 0.069 0.000 2.223 188 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 188 N C 1.644 177.192 175.510 0.063 0.000 1.016 188 N CA 1.025 54.114 53.050 0.066 0.000 0.863 188 N CB -0.202 38.316 38.487 0.052 0.000 0.983 188 N HN 0.586 nan 8.380 nan 0.000 0.429 189 Q N 1.565 121.400 119.800 0.057 0.000 2.061 189 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 189 Q C 1.871 177.902 176.000 0.051 0.000 0.984 189 Q CA 1.542 57.374 55.803 0.048 0.000 0.846 189 Q CB -0.284 28.483 28.738 0.048 0.000 0.902 189 Q HN 0.430 nan 8.270 nan 0.000 0.421 190 E N -0.986 119.258 120.200 0.075 0.000 2.110 190 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 190 E C 1.950 178.598 176.600 0.081 0.000 0.988 190 E CA 0.932 57.386 56.400 0.090 0.000 0.804 190 E CB 0.025 29.813 29.700 0.148 0.000 0.745 190 E HN 0.312 nan 8.360 nan 0.000 0.458 191 Q N 0.000 119.872 119.800 0.120 0.000 2.002 191 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 191 Q C 2.422 178.474 176.000 0.087 0.000 0.988 191 Q CA 2.485 58.392 55.803 0.173 0.000 0.843 191 Q CB -0.529 28.303 28.738 0.157 0.000 0.908 191 Q HN 0.509 nan 8.270 nan 0.000 0.420 192 T N -1.908 112.677 114.554 0.052 0.000 2.821 192 T HA -0.031 4.318 4.350 -0.000 0.000 0.267 192 T C 2.176 176.862 174.700 -0.023 0.000 1.046 192 T CA 1.402 63.518 62.100 0.026 0.000 1.139 192 T CB -0.314 68.573 68.868 0.031 0.000 0.871 192 T HN 0.072 nan 8.240 nan 0.000 0.454 193 S N 1.947 117.624 115.700 -0.040 0.000 2.365 193 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 193 S C 1.970 176.471 174.600 -0.165 0.000 1.039 193 S CA 1.495 59.651 58.200 -0.075 0.000 1.033 193 S CB -0.541 62.623 63.200 -0.060 0.000 0.887 193 S HN 0.450 nan 8.310 nan 0.000 0.447 194 L N -1.294 119.737 121.223 -0.319 0.000 2.127 194 L HA 0.055 4.395 4.340 -0.000 0.000 0.203 194 L C 1.464 177.959 176.870 -0.625 0.000 1.080 194 L CA 1.080 55.536 54.840 -0.641 0.000 0.768 194 L CB -0.259 41.103 42.059 -1.162 0.000 0.924 194 L HN 0.339 nan 8.230 nan 0.000 0.444 195 Y N -2.461 117.824 120.300 -0.025 0.000 2.500 195 Y HA 0.315 4.865 4.550 -0.000 0.000 0.246 195 Y C 1.465 177.314 175.900 -0.084 0.000 1.146 195 Y CA -0.537 57.473 58.100 -0.149 0.000 1.230 195 Y CB 0.152 38.443 38.460 -0.283 0.000 1.214 195 Y HN -0.216 nan 8.280 nan 0.000 0.526 196 V N -1.673 118.275 119.914 0.057 0.000 0.588 196 V HA -0.482 3.637 4.120 -0.000 0.000 0.092 196 V C 0.737 176.867 176.094 0.061 0.000 1.830 196 V CA 1.937 64.274 62.300 0.061 0.000 3.401 196 V CB -1.258 30.619 31.823 0.090 0.000 0.689 196 V HN 0.350 nan 8.190 nan 0.000 0.712 197 Q N -0.007 119.829 119.800 0.061 0.000 2.304 197 Q HA 0.464 4.804 4.340 -0.000 0.000 0.301 197 Q C 0.991 177.020 176.000 0.048 0.000 1.063 197 Q CA 0.989 56.819 55.803 0.045 0.000 0.947 197 Q CB 0.482 29.233 28.738 0.022 0.000 1.201 197 Q HN 0.760 nan 8.270 nan 0.000 0.389 198 A N 2.008 124.853 122.820 0.042 0.000 2.168 198 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 198 A C 0.682 178.292 177.584 0.043 0.000 1.152 198 A CA 0.811 52.876 52.037 0.046 0.000 0.716 198 A CB 0.419 19.441 19.000 0.038 0.000 0.794 198 A HN 0.413 nan 8.150 nan 0.000 0.465 199 S N -0.942 114.774 115.700 0.026 0.000 2.776 199 S HA 0.544 5.013 4.470 -0.000 0.000 0.284 199 S C 0.236 174.825 174.600 -0.019 0.000 1.160 199 S CA -0.139 58.069 58.200 0.013 0.000 1.051 199 S CB 0.501 63.709 63.200 0.014 0.000 1.037 199 S HN 0.638 nan 8.310 nan 0.000 0.485 200 G N 2.375 111.142 108.800 -0.054 0.000 2.563 200 G HA2 0.681 4.641 3.960 -0.000 0.000 0.283 200 G HA3 0.681 4.641 3.960 -0.000 0.000 0.283 200 G C -0.559 174.283 174.900 -0.096 0.000 1.309 200 G CA -0.550 44.474 45.100 -0.128 0.000 1.022 200 G HN 0.770 nan 8.290 nan 0.000 0.501 201 R N -1.706 118.725 120.500 -0.114 0.000 2.633 201 R HA 0.424 4.764 4.340 -0.000 0.000 0.255 201 R C -2.305 173.933 176.300 -0.102 0.000 1.106 201 R CA -0.493 55.556 56.100 -0.084 0.000 0.959 201 R CB 1.754 32.022 30.300 -0.054 0.000 1.259 201 R HN 0.438 nan 8.270 nan 0.000 0.453 202 V N 2.943 122.789 119.914 -0.113 0.000 2.531 202 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 202 V C -0.616 175.362 176.094 -0.193 0.000 1.034 202 V CA -0.540 61.665 62.300 -0.159 0.000 0.865 202 V CB 2.151 33.880 31.823 -0.157 0.000 0.995 202 V HN 0.820 nan 8.190 nan 0.000 0.424 203 T N 4.357 118.782 114.554 -0.215 0.000 2.809 203 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 203 T C -0.620 173.896 174.700 -0.305 0.000 0.992 203 T CA -0.409 61.567 62.100 -0.207 0.000 0.957 203 T CB 1.614 70.409 68.868 -0.122 0.000 0.942 203 T HN 0.327 nan 8.240 nan 0.000 0.439 204 V N 3.804 123.493 119.914 -0.376 0.000 2.531 204 V HA 0.775 4.895 4.120 -0.000 0.000 0.301 204 V C -0.272 175.706 176.094 -0.193 0.000 1.034 204 V CA -0.662 61.378 62.300 -0.434 0.000 0.865 204 V CB 1.770 33.045 31.823 -0.913 0.000 0.995 204 V HN 1.085 nan 8.190 nan 0.000 0.424 205 S N 2.465 118.082 115.700 -0.138 0.000 2.618 205 S HA 0.926 5.395 4.470 -0.000 0.000 0.277 205 S C -0.385 174.188 174.600 -0.045 0.000 1.138 205 S CA -0.502 57.658 58.200 -0.067 0.000 0.844 205 S CB 2.392 65.554 63.200 -0.063 0.000 1.127 205 S HN 0.875 nan 8.310 nan 0.000 0.474 206 T N -1.526 113.017 114.554 -0.017 0.000 2.645 206 T HA 0.552 4.901 4.350 -0.000 0.000 0.273 206 T C 0.673 175.369 174.700 -0.007 0.000 0.960 206 T CA -1.037 61.061 62.100 -0.004 0.000 1.051 206 T CB 1.039 69.922 68.868 0.025 0.000 1.366 206 T HN 0.488 nan 8.240 nan 0.000 0.536 207 R N 0.350 120.849 120.500 -0.003 0.000 2.115 207 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 207 R C 2.292 178.592 176.300 -0.000 0.000 1.100 207 R CA 1.041 57.138 56.100 -0.005 0.000 0.980 207 R CB -0.061 30.236 30.300 -0.005 0.000 0.875 207 R HN 0.554 nan 8.270 nan 0.000 0.445 208 R N 0.023 120.528 120.500 0.008 0.000 2.393 208 R HA 0.142 4.482 4.340 -0.000 0.000 0.244 208 R C -0.268 176.037 176.300 0.009 0.000 0.920 208 R CA 0.172 56.278 56.100 0.010 0.000 1.076 208 R CB 0.615 30.925 30.300 0.016 0.000 1.119 208 R HN 0.032 nan 8.270 nan 0.000 0.524 209 S N 0.029 115.733 115.700 0.006 0.000 2.643 209 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 209 S C -1.373 173.224 174.600 -0.006 0.000 1.166 209 S CA -0.981 57.220 58.200 0.001 0.000 0.815 209 S CB 1.865 65.068 63.200 0.005 0.000 1.139 209 S HN 0.341 nan 8.310 nan 0.000 0.472 210 Q N -0.331 119.463 119.800 -0.010 0.000 2.482 210 Q HA 0.726 5.066 4.340 -0.000 0.000 0.286 210 Q C -1.990 174.003 176.000 -0.012 0.000 1.007 210 Q CA -0.938 54.853 55.803 -0.021 0.000 0.801 210 Q CB 1.750 30.471 28.738 -0.029 0.000 1.455 210 Q HN 0.684 nan 8.270 nan 0.000 0.398 211 Q N 0.543 120.333 119.800 -0.016 0.000 2.271 211 Q HA 0.529 4.869 4.340 -0.000 0.000 0.268 211 Q C -1.562 174.413 176.000 -0.042 0.000 1.021 211 Q CA -0.439 55.368 55.803 0.006 0.000 0.802 211 Q CB 2.969 31.780 28.738 0.123 0.000 1.282 211 Q HN 0.679 nan 8.270 nan 0.000 0.431 212 T N 2.952 117.477 114.554 -0.048 0.000 2.809 212 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 212 T C -0.786 173.873 174.700 -0.067 0.000 0.992 212 T CA -0.393 61.666 62.100 -0.068 0.000 0.957 212 T CB 0.500 69.337 68.868 -0.053 0.000 0.942 212 T HN 0.285 nan 8.240 nan 0.000 0.439 213 I N 4.262 124.777 120.570 -0.091 0.000 2.441 213 I HA 0.529 4.698 4.170 -0.000 0.000 0.295 213 I C -0.314 175.778 176.117 -0.042 0.000 0.994 213 I CA -0.984 60.266 61.300 -0.084 0.000 1.144 213 I CB 1.570 39.438 38.000 -0.219 0.000 1.314 213 I HN 0.556 nan 8.210 nan 0.000 0.445 214 I N 5.641 126.213 120.570 0.004 0.000 2.412 214 I HA 0.718 4.888 4.170 -0.000 0.000 0.296 214 I C -2.492 173.662 176.117 0.062 0.000 0.987 214 I CA -2.148 59.157 61.300 0.008 0.000 1.180 214 I CB 0.732 38.740 38.000 0.014 0.000 1.340 214 I HN 0.306 nan 8.210 nan 0.000 0.455 215 P HA 0.182 nan 4.420 nan 0.000 0.274 215 P C -1.281 176.178 177.300 0.265 0.000 1.260 215 P CA -0.372 62.804 63.100 0.126 0.000 0.793 215 P CB 0.448 32.130 31.700 -0.029 0.000 1.048 216 N N 0.080 119.076 118.700 0.492 0.000 2.504 216 N HA 0.389 5.129 4.740 -0.000 0.000 0.280 216 N C -0.651 174.916 175.510 0.095 0.000 1.052 216 N CA -0.549 52.588 53.050 0.144 0.000 0.887 216 N CB 1.123 39.562 38.487 -0.080 0.000 1.323 216 N HN 0.297 nan 8.380 nan 0.000 0.509 217 I N 1.933 122.546 120.570 0.072 0.000 2.395 217 I HA 0.614 4.783 4.170 -0.000 0.000 0.289 217 I C 0.907 177.047 176.117 0.039 0.000 1.023 217 I CA -0.011 61.327 61.300 0.063 0.000 1.350 217 I CB 1.047 39.087 38.000 0.067 0.000 1.409 217 I HN 0.617 nan 8.210 nan 0.000 0.507 218 G N 3.104 111.928 108.800 0.040 0.000 2.361 218 G HA2 0.202 4.162 3.960 -0.000 0.000 0.299 218 G HA3 0.202 4.162 3.960 -0.000 0.000 0.299 218 G C -1.417 173.507 174.900 0.041 0.000 1.544 218 G CA -0.812 44.307 45.100 0.033 0.000 0.860 218 G HN 0.440 nan 8.290 nan 0.000 0.610 219 S N 0.296 116.025 115.700 0.049 0.000 2.545 219 S HA 0.647 5.116 4.470 -0.000 0.000 0.275 219 S C 0.553 175.185 174.600 0.055 0.000 1.299 219 S CA -0.296 57.945 58.200 0.069 0.000 1.048 219 S CB 1.293 64.542 63.200 0.081 0.000 0.938 219 S HN 0.636 nan 8.310 nan 0.000 0.496 220 R N 1.520 122.059 120.500 0.065 0.000 2.943 220 R HA 0.559 4.899 4.340 -0.000 0.000 0.246 220 R C -2.809 173.544 176.300 0.088 0.000 1.201 220 R CA -2.130 54.000 56.100 0.050 0.000 1.056 220 R CB 0.079 30.395 30.300 0.026 0.000 1.243 220 R HN 0.331 nan 8.270 nan 0.000 0.498 221 P HA -0.088 nan 4.420 nan 0.000 0.268 221 P C -0.895 176.512 177.300 0.179 0.000 1.205 221 P CA -0.065 63.105 63.100 0.116 0.000 0.771 221 P CB 0.426 32.167 31.700 0.068 0.000 0.858 222 W N 5.400 126.691 121.300 -0.015 0.000 2.505 222 W HA 0.231 4.890 4.660 -0.000 0.000 0.332 222 W C -0.875 175.630 176.519 -0.025 0.000 1.434 222 W CA 0.535 57.870 57.345 -0.017 0.000 1.320 222 W CB 0.312 29.765 29.460 -0.012 0.000 1.363 222 W HN 0.095 nan 8.180 nan 0.000 0.565 223 V N 7.731 127.611 119.914 -0.057 0.000 2.623 223 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 223 V C 0.349 176.319 176.094 -0.207 0.000 1.054 223 V CA -0.974 61.288 62.300 -0.065 0.000 0.882 223 V CB 1.555 33.354 31.823 -0.039 0.000 1.002 223 V HN 0.743 nan 8.190 nan 0.000 0.424 224 R N 4.623 125.032 120.500 -0.150 0.000 3.416 224 R HA -0.188 4.152 4.340 -0.000 0.000 0.263 224 R C 1.226 177.317 176.300 -0.349 0.000 1.053 224 R CA 1.001 56.995 56.100 -0.176 0.000 0.705 224 R CB -1.596 28.622 30.300 -0.136 0.000 1.124 224 R HN 2.235 nan 8.270 nan 0.000 0.444 225 G N -1.083 107.341 108.800 -0.627 0.000 2.179 225 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 225 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 225 G C 0.115 174.094 174.900 -1.534 0.000 0.977 225 G CA 0.461 44.932 45.100 -1.049 0.000 0.641 225 G HN 0.288 nan 8.290 nan 0.000 0.533 226 L N 0.182 120.770 121.223 -1.058 0.000 2.342 226 L HA 0.699 5.038 4.340 -0.000 0.000 0.271 226 L C 0.855 177.459 176.870 -0.443 0.000 1.008 226 L CA -0.617 53.807 54.840 -0.693 0.000 0.818 226 L CB 2.287 44.029 42.059 -0.528 0.000 1.296 226 L HN -0.004 nan 8.230 nan 0.000 0.427 227 S N -0.582 114.999 115.700 -0.199 0.000 2.650 227 S HA 0.202 4.672 4.470 -0.000 0.000 0.240 227 S C 0.198 174.817 174.600 0.031 0.000 1.007 227 S CA -0.407 57.794 58.200 0.001 0.000 0.984 227 S CB 0.467 63.753 63.200 0.143 0.000 0.910 227 S HN 0.615 nan 8.310 nan 0.000 0.509 228 S N 2.088 117.808 115.700 0.034 0.000 2.730 228 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 228 S C -0.012 174.689 174.600 0.168 0.000 1.153 228 S CA -0.882 57.386 58.200 0.114 0.000 0.995 228 S CB 0.840 64.189 63.200 0.247 0.000 1.058 228 S HN 0.173 nan 8.310 nan 0.000 0.552 229 R N 0.382 121.020 120.500 0.230 0.000 2.739 229 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 229 R C -1.127 175.377 176.300 0.340 0.000 1.010 229 R CA -0.657 55.628 56.100 0.308 0.000 0.897 229 R CB 1.077 31.509 30.300 0.220 0.000 1.236 229 R HN 0.813 nan 8.270 nan 0.000 0.466 230 I N -1.912 118.862 120.570 0.340 0.000 2.530 230 I HA 0.610 4.780 4.170 -0.000 0.000 0.297 230 I C -0.278 175.956 176.117 0.194 0.000 1.011 230 I CA -0.526 60.884 61.300 0.184 0.000 1.107 230 I CB 2.364 40.416 38.000 0.086 0.000 1.285 230 I HN 0.200 nan 8.210 nan 0.000 0.436 231 S N 5.742 121.530 115.700 0.147 0.000 2.475 231 S HA 0.656 5.126 4.470 -0.000 0.000 0.298 231 S C -0.311 174.274 174.600 -0.025 0.000 1.119 231 S CA -0.511 57.756 58.200 0.112 0.000 1.085 231 S CB 1.463 64.810 63.200 0.246 0.000 1.028 231 S HN 0.498 nan 8.310 nan 0.000 0.489 232 I N 2.797 123.236 120.570 -0.218 0.000 2.392 232 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 232 I C -1.065 174.679 176.117 -0.621 0.000 0.985 232 I CA -0.374 60.743 61.300 -0.304 0.000 1.221 232 I CB 0.905 38.753 38.000 -0.254 0.000 1.366 232 I HN 0.596 nan 8.210 nan 0.000 0.467 233 Y N 4.540 124.504 120.300 -0.561 0.000 2.634 233 Y HA 0.591 5.140 4.550 -0.000 0.000 0.340 233 Y C -0.846 174.636 175.900 -0.696 0.000 1.058 233 Y CA -0.721 56.911 58.100 -0.781 0.000 1.081 233 Y CB 1.880 39.408 38.460 -1.554 0.000 1.295 233 Y HN 0.458 nan 8.280 nan 0.000 0.487 234 W N -0.452 120.624 121.300 -0.374 0.000 3.127 234 W HA 0.748 5.408 4.660 0.000 0.000 0.330 234 W C -2.080 174.550 176.519 0.185 0.000 1.187 234 W CA -1.099 56.185 57.345 -0.101 0.000 1.198 234 W CB 1.402 30.819 29.460 -0.070 0.000 1.408 234 W HN 0.424 nan 8.180 nan 0.000 0.529 235 T N 3.412 118.306 114.554 0.566 0.000 2.928 235 T HA 0.460 4.810 4.350 -0.000 0.000 0.296 235 T C -0.406 174.602 174.700 0.514 0.000 1.000 235 T CA -0.487 61.887 62.100 0.457 0.000 0.989 235 T CB 1.647 70.825 68.868 0.516 0.000 1.005 235 T HN 0.300 nan 8.240 nan 0.000 0.442 236 I N 3.025 123.844 120.570 0.415 0.000 2.353 236 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 236 I C -0.382 175.904 176.117 0.282 0.000 0.992 236 I CA -0.884 60.634 61.300 0.363 0.000 1.268 236 I CB 1.504 39.702 38.000 0.330 0.000 1.387 236 I HN 0.245 nan 8.210 nan 0.000 0.478 237 V N 7.002 127.081 119.914 0.275 0.000 2.409 237 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 237 V C 0.191 176.351 176.094 0.111 0.000 1.020 237 V CA -0.899 61.524 62.300 0.204 0.000 0.848 237 V CB 1.495 33.496 31.823 0.296 0.000 0.990 237 V HN 0.655 nan 8.190 nan 0.000 0.430 238 K N 4.712 125.156 120.400 0.073 0.000 2.107 238 K HA 0.387 4.706 4.320 -0.000 0.000 0.251 238 K C -2.494 174.094 176.600 -0.020 0.000 1.012 238 K CA -1.637 54.670 56.287 0.034 0.000 0.920 238 K CB 0.769 33.292 32.500 0.038 0.000 1.033 238 K HN 0.368 nan 8.250 nan 0.000 0.478 239 P HA -0.029 nan 4.420 nan 0.000 0.264 239 P C 0.277 177.536 177.300 -0.069 0.000 1.193 239 P CA 0.701 63.738 63.100 -0.105 0.000 0.763 239 P CB 0.529 32.165 31.700 -0.107 0.000 0.810 240 G N 1.334 110.085 108.800 -0.082 0.000 2.199 240 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 240 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 240 G C 0.327 175.202 174.900 -0.041 0.000 0.982 240 G CA 0.120 45.186 45.100 -0.057 0.000 0.632 240 G HN 0.568 nan 8.290 nan 0.000 0.529 241 D N -0.545 119.835 120.400 -0.032 0.000 2.539 241 D HA 0.696 5.336 4.640 -0.000 0.000 0.280 241 D C 0.278 176.567 176.300 -0.018 0.000 1.208 241 D CA 0.156 54.147 54.000 -0.015 0.000 1.088 241 D CB 1.685 42.490 40.800 0.008 0.000 1.149 241 D HN 0.478 nan 8.370 nan 0.000 0.596 242 V N 1.289 121.196 119.914 -0.012 0.000 2.733 242 V HA 0.324 4.443 4.120 -0.000 0.000 0.306 242 V C -0.521 175.558 176.094 -0.026 0.000 1.084 242 V CA -0.946 61.338 62.300 -0.025 0.000 0.905 242 V CB 1.747 33.548 31.823 -0.037 0.000 1.010 242 V HN 0.395 nan 8.190 nan 0.000 0.424 243 L N 4.603 125.796 121.223 -0.050 0.000 2.312 243 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 243 L C -0.507 176.312 176.870 -0.084 0.000 1.070 243 L CA 0.180 54.962 54.840 -0.097 0.000 0.805 243 L CB 1.606 43.511 42.059 -0.256 0.000 1.174 243 L HN 0.528 nan 8.230 nan 0.000 0.434 244 V N 6.604 126.464 119.914 -0.090 0.000 2.483 244 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 244 V C -0.212 175.816 176.094 -0.110 0.000 1.027 244 V CA -0.426 61.829 62.300 -0.076 0.000 0.855 244 V CB 1.663 33.448 31.823 -0.063 0.000 0.995 244 V HN 0.590 nan 8.190 nan 0.000 0.424 245 I N 5.253 125.776 120.570 -0.078 0.000 2.378 245 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 245 I C -0.235 175.859 176.117 -0.039 0.000 0.992 245 I CA -0.288 60.941 61.300 -0.119 0.000 1.154 245 I CB 1.593 39.562 38.000 -0.051 0.000 1.315 245 I HN 0.551 nan 8.210 nan 0.000 0.448 246 N N 4.833 123.486 118.700 -0.080 0.000 2.352 246 N HA 0.468 5.208 4.740 -0.000 0.000 0.291 246 N C -1.707 173.786 175.510 -0.029 0.000 1.040 246 N CA -0.050 52.985 53.050 -0.025 0.000 0.864 246 N CB 2.260 40.723 38.487 -0.040 0.000 1.440 246 N HN 0.641 nan 8.380 nan 0.000 0.483 247 S N 2.229 117.952 115.700 0.038 0.000 2.547 247 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 247 S C -1.014 173.680 174.600 0.157 0.000 1.150 247 S CA -0.716 57.512 58.200 0.046 0.000 0.850 247 S CB 0.734 63.948 63.200 0.022 0.000 1.118 247 S HN 0.669 nan 8.310 nan 0.000 0.461 248 N N 1.846 120.608 118.700 0.103 0.000 2.416 248 N HA 0.405 5.145 4.740 -0.000 0.000 0.267 248 N C 0.131 175.568 175.510 -0.121 0.000 1.294 248 N CA 0.049 53.199 53.050 0.166 0.000 0.891 248 N CB 0.915 39.457 38.487 0.092 0.000 1.238 248 N HN 1.067 nan 8.380 nan 0.000 0.508 249 G N 0.702 109.283 108.800 -0.366 0.000 2.352 249 G HA2 0.128 4.088 3.960 -0.000 0.000 0.303 249 G HA3 0.128 4.088 3.960 -0.000 0.000 0.303 249 G C -0.674 173.805 174.900 -0.701 0.000 1.593 249 G CA -0.596 43.990 45.100 -0.858 0.000 0.963 249 G HN 0.067 nan 8.290 nan 0.000 0.685 250 N N -2.004 115.940 118.700 -1.260 0.000 2.778 250 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 250 N C 0.501 175.757 175.510 -0.424 0.000 1.069 250 N CA 1.126 53.555 53.050 -1.035 0.000 0.831 250 N CB -1.024 37.106 38.487 -0.595 0.000 1.142 250 N HN 0.780 nan 8.380 nan 0.000 0.573 251 L N 1.238 122.304 121.223 -0.261 0.000 2.410 251 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 251 L C -0.066 176.748 176.870 -0.093 0.000 1.152 251 L CA 0.015 54.778 54.840 -0.128 0.000 0.855 251 L CB 0.294 42.281 42.059 -0.120 0.000 1.129 251 L HN 0.069 nan 8.230 nan 0.000 0.463 252 I N 5.381 125.923 120.570 -0.048 0.000 2.388 252 I HA 0.270 4.440 4.170 -0.000 0.000 0.281 252 I C 0.676 176.796 176.117 0.006 0.000 1.046 252 I CA -0.345 60.943 61.300 -0.021 0.000 1.187 252 I CB 0.754 38.769 38.000 0.024 0.000 1.351 252 I HN 0.534 nan 8.210 nan 0.000 0.472 253 A N 9.941 132.668 122.820 -0.155 0.000 2.351 253 A HA 0.680 5.000 4.320 -0.000 0.000 0.257 253 A C -2.268 175.305 177.584 -0.019 0.000 1.087 253 A CA -1.004 50.885 52.037 -0.248 0.000 0.798 253 A CB -0.081 18.431 19.000 -0.814 0.000 1.033 253 A HN 0.440 nan 8.150 nan 0.000 0.488 254 P HA 0.255 nan 4.420 nan 0.000 0.278 254 P C -0.437 177.004 177.300 0.236 0.000 1.238 254 P CA -0.294 62.939 63.100 0.221 0.000 0.794 254 P CB 0.881 32.791 31.700 0.351 0.000 0.955 255 R N 1.165 121.942 120.500 0.462 0.000 2.388 255 R HA 0.422 4.762 4.340 -0.000 0.000 0.247 255 R C 1.056 177.748 176.300 0.654 0.000 0.931 255 R CA 0.054 56.490 56.100 0.561 0.000 1.082 255 R CB 0.131 30.732 30.300 0.501 0.000 1.135 255 R HN 0.775 nan 8.270 nan 0.000 0.525 256 G N 0.731 109.931 108.800 0.666 0.000 2.291 256 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.249 256 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.249 256 G C -1.843 173.105 174.900 0.080 0.000 1.340 256 G CA -0.796 44.478 45.100 0.290 0.000 1.017 256 G HN 0.203 nan 8.290 nan 0.000 0.470 257 Y N -1.276 118.667 120.300 -0.594 0.000 2.545 257 Y HA 0.842 5.392 4.550 -0.000 0.000 0.348 257 Y C -0.790 174.828 175.900 -0.469 0.000 1.002 257 Y CA -2.027 55.777 58.100 -0.493 0.000 1.039 257 Y CB 1.264 39.342 38.460 -0.637 0.000 1.271 257 Y HN 0.457 nan 8.280 nan 0.000 0.467 258 F N 2.522 122.578 119.950 0.176 0.000 2.384 258 F HA 0.405 4.932 4.527 -0.001 0.000 0.338 258 F C 0.333 176.259 175.800 0.210 0.000 1.103 258 F CA -0.643 57.467 58.000 0.182 0.000 1.157 258 F CB 1.395 40.505 39.000 0.182 0.000 1.167 258 F HN 0.495 nan 8.300 nan 0.000 0.529 259 K N 3.658 124.221 120.400 0.270 0.000 2.130 259 K HA 0.633 4.952 4.320 -0.000 0.000 0.268 259 K C -0.821 175.829 176.600 0.084 0.000 0.983 259 K CA -0.658 55.740 56.287 0.185 0.000 0.893 259 K CB 1.548 33.993 32.500 -0.092 0.000 1.066 259 K HN 0.578 nan 8.250 nan 0.000 0.450 260 M N 3.001 122.646 119.600 0.076 0.000 2.359 260 M HA 0.391 4.871 4.480 -0.000 0.000 0.322 260 M C 0.144 176.429 176.300 -0.025 0.000 1.166 260 M CA -0.599 54.719 55.300 0.029 0.000 1.067 260 M CB 1.267 33.902 32.600 0.058 0.000 1.523 260 M HN 0.812 nan 8.290 nan 0.000 0.467 261 R N -0.438 120.032 120.500 -0.049 0.000 2.766 261 R HA 0.722 5.062 4.340 -0.000 0.000 0.270 261 R C -1.560 174.710 176.300 -0.050 0.000 1.035 261 R CA -0.983 55.084 56.100 -0.055 0.000 0.911 261 R CB 1.187 31.433 30.300 -0.090 0.000 1.243 261 R HN 0.501 nan 8.270 nan 0.000 0.460 262 T N -0.055 114.476 114.554 -0.038 0.000 2.807 262 T HA 0.745 5.095 4.350 -0.000 0.000 0.279 262 T C -0.402 174.277 174.700 -0.036 0.000 0.993 262 T CA -0.105 61.979 62.100 -0.028 0.000 0.970 262 T CB 1.623 70.485 68.868 -0.009 0.000 0.950 262 T HN 0.812 nan 8.240 nan 0.000 0.441 263 G N 1.605 110.385 108.800 -0.033 0.000 2.494 263 G HA2 0.475 4.434 3.960 -0.000 0.000 0.308 263 G HA3 0.475 4.434 3.960 -0.000 0.000 0.308 263 G C -1.121 173.779 174.900 -0.001 0.000 1.263 263 G CA -0.971 44.112 45.100 -0.027 0.000 0.840 263 G HN 0.624 nan 8.290 nan 0.000 0.479 264 K N -0.246 120.170 120.400 0.026 0.000 2.681 264 K HA 0.518 4.838 4.320 -0.000 0.000 0.211 264 K C 0.109 176.813 176.600 0.174 0.000 1.075 264 K CA -0.172 56.157 56.287 0.071 0.000 1.141 264 K CB 0.653 33.189 32.500 0.059 0.000 0.896 264 K HN 0.300 nan 8.250 nan 0.000 0.470 265 S N -0.365 115.397 115.700 0.103 0.000 2.616 265 S HA 0.554 5.024 4.470 -0.000 0.000 0.277 265 S C -0.308 174.410 174.600 0.196 0.000 1.234 265 S CA -0.865 57.410 58.200 0.126 0.000 1.028 265 S CB 1.714 64.842 63.200 -0.119 0.000 0.988 265 S HN 0.265 nan 8.310 nan 0.000 0.522 266 S N -0.156 115.679 115.700 0.226 0.000 2.843 266 S HA 0.747 5.217 4.470 -0.000 0.000 0.301 266 S C -1.627 173.051 174.600 0.129 0.000 1.206 266 S CA -0.757 57.546 58.200 0.172 0.000 0.875 266 S CB 0.972 64.285 63.200 0.188 0.000 1.248 266 S HN 0.742 nan 8.310 nan 0.000 0.555 267 I N 1.423 122.010 120.570 0.028 0.000 2.865 267 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 267 I C -1.485 174.611 176.117 -0.035 0.000 1.140 267 I CA -0.793 60.485 61.300 -0.036 0.000 1.021 267 I CB 1.906 39.834 38.000 -0.120 0.000 1.233 267 I HN 0.780 nan 8.210 nan 0.000 0.427 268 M N 5.571 125.151 119.600 -0.035 0.000 2.371 268 M HA 0.506 4.986 4.480 -0.000 0.000 0.287 268 M C -1.756 174.533 176.300 -0.019 0.000 1.149 268 M CA -0.593 54.692 55.300 -0.026 0.000 0.929 268 M CB 2.304 34.883 32.600 -0.035 0.000 1.683 268 M HN 0.522 nan 8.290 nan 0.000 0.470 269 R N 2.309 122.800 120.500 -0.015 0.000 2.265 269 R HA 0.657 4.997 4.340 -0.000 0.000 0.319 269 R C -1.027 175.266 176.300 -0.010 0.000 1.006 269 R CA -0.340 55.754 56.100 -0.011 0.000 0.880 269 R CB 1.736 32.029 30.300 -0.011 0.000 1.077 269 R HN 0.641 nan 8.270 nan 0.000 0.454 270 S N 1.087 116.780 115.700 -0.011 0.000 2.542 270 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 270 S C -1.022 173.573 174.600 -0.008 0.000 1.148 270 S CA -0.847 57.348 58.200 -0.008 0.000 0.886 270 S CB 1.368 64.563 63.200 -0.009 0.000 1.109 270 S HN 0.606 nan 8.310 nan 0.000 0.458 271 D N 2.271 122.670 120.400 -0.001 0.000 2.368 271 D HA 0.294 4.934 4.640 -0.000 0.000 0.218 271 D C 0.772 177.073 176.300 0.002 0.000 1.112 271 D CA 0.125 54.126 54.000 0.001 0.000 0.834 271 D CB 0.839 41.643 40.800 0.006 0.000 0.953 271 D HN 0.676 nan 8.370 nan 0.000 0.505 272 A N 1.926 124.747 122.820 0.001 0.000 2.445 272 A HA 0.347 4.667 4.320 -0.000 0.000 0.242 272 A C -2.256 175.329 177.584 0.001 0.000 1.075 272 A CA -0.740 51.300 52.037 0.004 0.000 0.777 272 A CB 0.025 19.030 19.000 0.008 0.000 1.013 272 A HN -0.100 nan 8.150 nan 0.000 0.493 273 P HA 0.290 nan 4.420 nan 0.000 0.276 273 P C -0.680 176.622 177.300 0.002 0.000 1.235 273 P CA 0.082 63.184 63.100 0.003 0.000 0.772 273 P CB 0.484 32.187 31.700 0.006 0.000 0.871 274 I N 2.894 123.462 120.570 -0.003 0.000 2.474 274 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 274 I C 0.721 176.841 176.117 0.004 0.000 1.048 274 I CA 0.442 61.741 61.300 -0.000 0.000 1.383 274 I CB 0.693 38.687 38.000 -0.009 0.000 1.412 274 I HN 0.389 nan 8.210 nan 0.000 0.531 275 D N 3.083 123.489 120.400 0.010 0.000 2.531 275 D HA 0.370 5.010 4.640 -0.000 0.000 0.244 275 D C -1.111 175.196 176.300 0.012 0.000 1.090 275 D CA -0.446 53.560 54.000 0.010 0.000 0.989 275 D CB 1.849 42.656 40.800 0.012 0.000 1.433 275 D HN 0.337 nan 8.370 nan 0.000 0.492 276 T N 1.313 115.872 114.554 0.010 0.000 2.794 276 T HA 0.553 4.902 4.350 -0.000 0.000 0.304 276 T C -0.460 174.246 174.700 0.010 0.000 0.973 276 T CA -0.312 61.794 62.100 0.009 0.000 0.972 276 T CB -0.942 67.930 68.868 0.006 0.000 0.952 276 T HN 0.584 nan 8.240 nan 0.000 0.509 277 c N 2.044 120.651 118.600 0.012 0.000 3.259 277 c HA 0.778 5.348 4.570 -0.000 0.000 0.344 277 c C -0.996 173.101 174.090 0.012 0.000 1.401 277 c CA -1.542 54.794 56.329 0.012 0.000 1.219 277 c CB 0.544 43.062 42.510 0.015 0.000 1.521 277 c HN 0.924 nan 8.230 nan 0.000 0.455 278 I N 1.509 122.084 120.570 0.008 0.000 2.389 278 I HA 0.715 4.885 4.170 -0.000 0.000 0.288 278 I C -0.524 175.598 176.117 0.010 0.000 0.999 278 I CA 0.306 61.607 61.300 0.002 0.000 1.129 278 I CB 1.362 39.355 38.000 -0.010 0.000 1.288 278 I HN 0.971 nan 8.210 nan 0.000 0.444 279 S N 4.337 120.050 115.700 0.020 0.000 2.566 279 S HA 0.308 4.778 4.470 -0.000 0.000 0.273 279 S C 0.184 174.822 174.600 0.062 0.000 1.157 279 S CA -0.520 57.703 58.200 0.039 0.000 0.938 279 S CB 1.902 65.135 63.200 0.056 0.000 1.087 279 S HN 0.877 nan 8.310 nan 0.000 0.474 280 E N 1.678 121.916 120.200 0.063 0.000 2.230 280 E HA 0.101 4.451 4.350 -0.000 0.000 0.192 280 E C 0.322 177.067 176.600 0.241 0.000 0.987 280 E CA 0.525 56.998 56.400 0.122 0.000 0.841 280 E CB 0.376 30.115 29.700 0.065 0.000 0.783 280 E HN 0.542 nan 8.360 nan 0.000 0.481 281 c N 0.895 119.586 118.600 0.152 0.000 2.281 281 c HA 0.598 5.168 4.570 -0.000 0.000 0.325 281 c C -0.459 173.714 174.090 0.138 0.000 1.282 281 c CA -0.844 55.562 56.329 0.129 0.000 1.640 281 c CB -1.031 41.527 42.510 0.080 0.000 2.288 281 c HN 0.187 nan 8.230 nan 0.000 0.507 282 I N 5.281 125.947 120.570 0.160 0.000 2.474 282 I HA 0.476 4.645 4.170 -0.000 0.000 0.294 282 I C 0.425 176.609 176.117 0.111 0.000 1.005 282 I CA 0.171 61.555 61.300 0.140 0.000 1.113 282 I CB 2.306 40.406 38.000 0.166 0.000 1.289 282 I HN 0.548 nan 8.210 nan 0.000 0.436 283 T N 5.651 120.253 114.554 0.080 0.000 2.916 283 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 283 T C -2.112 172.614 174.700 0.043 0.000 1.055 283 T CA -1.302 60.836 62.100 0.062 0.000 1.009 283 T CB 2.389 71.297 68.868 0.066 0.000 1.118 283 T HN 0.256 nan 8.240 nan 0.000 0.497 284 P HA -0.019 nan 4.420 nan 0.000 0.220 284 P C 0.524 177.835 177.300 0.019 0.000 1.148 284 P CA 0.822 63.932 63.100 0.015 0.000 0.803 284 P CB 0.092 31.796 31.700 0.006 0.000 0.782 285 N N -0.740 117.976 118.700 0.027 0.000 2.434 285 N HA 0.254 4.994 4.740 -0.000 0.000 0.196 285 N C 0.835 176.364 175.510 0.031 0.000 1.183 285 N CA 0.792 53.859 53.050 0.029 0.000 0.849 285 N CB -0.253 38.255 38.487 0.036 0.000 0.992 285 N HN 0.086 nan 8.380 nan 0.000 0.460 286 G N -1.131 107.689 108.800 0.033 0.000 2.541 286 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 286 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 286 G C -0.725 174.205 174.900 0.049 0.000 1.286 286 G CA -0.833 44.288 45.100 0.036 0.000 0.894 286 G HN 0.106 nan 8.290 nan 0.000 0.575 287 S N -0.622 115.110 115.700 0.052 0.000 2.603 287 S HA 0.709 5.179 4.470 -0.000 0.000 0.268 287 S C 0.663 175.296 174.600 0.055 0.000 1.317 287 S CA 0.446 58.685 58.200 0.063 0.000 1.012 287 S CB 0.794 64.034 63.200 0.067 0.000 0.926 287 S HN 1.380 nan 8.310 nan 0.000 0.539 288 I N -0.947 119.659 120.570 0.060 0.000 2.769 288 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 288 I C -2.874 173.271 176.117 0.046 0.000 1.128 288 I CA -2.957 58.374 61.300 0.051 0.000 1.031 288 I CB 2.301 40.335 38.000 0.058 0.000 1.235 288 I HN 0.340 nan 8.210 nan 0.000 0.423 289 P HA 0.139 nan 4.420 nan 0.000 0.272 289 P C -0.827 176.486 177.300 0.022 0.000 1.223 289 P CA -0.181 62.935 63.100 0.026 0.000 0.784 289 P CB 0.570 32.282 31.700 0.020 0.000 0.923 290 N N 0.537 119.245 118.700 0.013 0.000 2.480 290 N HA -0.005 4.735 4.740 -0.000 0.000 0.281 290 N C 0.297 175.797 175.510 -0.016 0.000 1.381 290 N CA -0.365 52.685 53.050 0.001 0.000 0.903 290 N CB -0.493 37.997 38.487 0.005 0.000 1.274 290 N HN 0.283 nan 8.380 nan 0.000 0.505 291 D N 0.302 120.695 120.400 -0.013 0.000 2.123 291 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 291 D C 0.055 176.332 176.300 -0.039 0.000 0.976 291 D CA 0.729 54.716 54.000 -0.021 0.000 0.831 291 D CB 0.205 40.998 40.800 -0.011 0.000 0.974 291 D HN 0.262 nan 8.370 nan 0.000 0.469 292 K N 1.475 121.855 120.400 -0.034 0.000 2.202 292 K HA 0.133 4.453 4.320 -0.000 0.000 0.264 292 K C -1.525 174.995 176.600 -0.134 0.000 1.010 292 K CA -1.410 54.845 56.287 -0.053 0.000 0.940 292 K CB 1.327 33.823 32.500 -0.007 0.000 0.983 292 K HN -0.064 nan 8.250 nan 0.000 0.475 293 P HA -0.102 nan 4.420 nan 0.000 0.223 293 P C -0.467 176.378 177.300 -0.758 0.000 1.151 293 P CA 1.215 63.951 63.100 -0.607 0.000 0.787 293 P CB 0.280 31.441 31.700 -0.899 0.000 0.788 294 F N -0.341 119.603 119.950 -0.010 0.000 2.599 294 F HA 0.459 4.986 4.527 0.001 0.000 0.311 294 F C 0.133 175.918 175.800 -0.026 0.000 1.076 294 F CA -1.100 56.886 58.000 -0.023 0.000 0.937 294 F CB 1.834 40.806 39.000 -0.046 0.000 1.282 294 F HN -0.279 nan 8.300 nan 0.000 0.460 295 Q N 0.158 120.048 119.800 0.151 0.000 2.456 295 Q HA 0.381 4.721 4.340 -0.000 0.000 0.283 295 Q C -1.352 174.637 176.000 -0.020 0.000 1.084 295 Q CA -0.892 54.959 55.803 0.081 0.000 0.801 295 Q CB 2.053 30.855 28.738 0.107 0.000 1.434 295 Q HN 0.641 nan 8.270 nan 0.000 0.419 296 N N 0.699 119.389 118.700 -0.016 0.000 2.194 296 N HA 0.100 4.840 4.740 -0.000 0.000 0.231 296 N C -0.149 175.441 175.510 0.134 0.000 1.247 296 N CA 0.169 53.162 53.050 -0.095 0.000 0.884 296 N CB 0.775 39.202 38.487 -0.100 0.000 1.146 296 N HN 0.434 nan 8.380 nan 0.000 0.516 297 V N 0.589 120.612 119.914 0.182 0.000 2.302 297 V HA 0.071 4.191 4.120 -0.000 0.000 0.243 297 V C 0.583 176.800 176.094 0.206 0.000 1.036 297 V CA 1.299 63.696 62.300 0.161 0.000 1.020 297 V CB -0.371 31.520 31.823 0.114 0.000 0.657 297 V HN 0.400 nan 8.190 nan 0.000 0.453 298 N N -1.614 117.236 118.700 0.250 0.000 2.710 298 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 298 N C 0.433 175.884 175.510 -0.099 0.000 1.140 298 N CA -0.414 52.676 53.050 0.067 0.000 0.953 298 N CB 1.156 39.664 38.487 0.035 0.000 1.664 298 N HN 0.110 nan 8.380 nan 0.000 0.497 299 K N 1.719 121.808 120.400 -0.519 0.000 2.366 299 K HA 0.168 4.488 4.320 -0.000 0.000 0.198 299 K C 0.062 176.546 176.600 -0.193 0.000 1.044 299 K CA 0.622 56.569 56.287 -0.567 0.000 0.973 299 K CB 0.110 32.182 32.500 -0.714 0.000 0.767 299 K HN 0.401 nan 8.250 nan 0.000 0.475 300 I N 3.329 123.828 120.570 -0.119 0.000 2.352 300 I HA 0.062 4.231 4.170 -0.000 0.000 0.290 300 I C -0.225 175.898 176.117 0.011 0.000 1.036 300 I CA -0.235 61.042 61.300 -0.039 0.000 1.336 300 I CB 1.226 39.207 38.000 -0.032 0.000 1.407 300 I HN 0.236 nan 8.210 nan 0.000 0.497 301 T N 2.537 117.115 114.554 0.039 0.000 2.868 301 T HA 0.487 4.837 4.350 -0.000 0.000 0.306 301 T C -1.204 173.559 174.700 0.106 0.000 1.224 301 T CA -0.886 61.256 62.100 0.069 0.000 1.012 301 T CB 1.912 70.815 68.868 0.058 0.000 1.221 301 T HN 0.379 nan 8.240 nan 0.000 0.499 302 Y N 0.282 120.569 120.300 -0.020 0.000 2.386 302 Y HA 0.612 5.161 4.550 -0.001 0.000 0.334 302 Y C 0.213 176.063 175.900 -0.083 0.000 1.002 302 Y CA 0.858 58.920 58.100 -0.063 0.000 1.068 302 Y CB 1.234 39.639 38.460 -0.092 0.000 1.203 302 Y HN 1.532 nan 8.280 nan 0.000 0.443 303 G N 2.591 111.013 108.800 -0.629 0.000 2.483 303 G HA2 0.251 4.210 3.960 -0.000 0.000 0.521 303 G HA3 0.251 4.210 3.960 -0.000 0.000 0.521 303 G C -1.079 173.752 174.900 -0.115 0.000 1.278 303 G CA -0.573 44.312 45.100 -0.358 0.000 0.965 303 G HN 1.409 nan 8.290 nan 0.000 0.504 304 A N -0.541 122.278 122.820 -0.002 0.000 2.545 304 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 304 A C 0.658 178.247 177.584 0.007 0.000 1.340 304 A CA 0.983 53.017 52.037 -0.004 0.000 1.016 304 A CB -1.086 17.921 19.000 0.012 0.000 1.122 304 A HN 1.678 nan 8.150 nan 0.000 0.537 305 c N 2.894 121.493 118.600 -0.002 0.000 2.779 305 c HA 0.683 5.253 4.570 -0.000 0.000 0.314 305 c C -2.216 171.880 174.090 0.011 0.000 1.231 305 c CA -0.925 55.414 56.329 0.018 0.000 1.652 305 c CB 1.596 44.127 42.510 0.035 0.000 2.198 305 c HN 0.722 nan 8.230 nan 0.000 0.483 306 P HA 0.271 nan 4.420 nan 0.000 0.272 306 P C -1.009 176.329 177.300 0.064 0.000 1.230 306 P CA -0.275 62.825 63.100 -0.000 0.000 0.788 306 P CB 0.427 32.132 31.700 0.007 0.000 0.949 307 K N 1.317 121.766 120.400 0.082 0.000 2.368 307 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 307 K C -0.374 176.373 176.600 0.246 0.000 1.035 307 K CA -0.068 56.329 56.287 0.183 0.000 0.973 307 K CB -0.193 32.461 32.500 0.258 0.000 0.957 307 K HN 0.380 nan 8.250 nan 0.000 0.474 308 Y N 2.938 123.304 120.300 0.110 0.000 2.425 308 Y HA 0.313 4.862 4.550 -0.001 0.000 0.331 308 Y C -0.394 175.554 175.900 0.079 0.000 1.157 308 Y CA 0.043 58.197 58.100 0.089 0.000 1.372 308 Y CB 0.595 39.089 38.460 0.055 0.000 1.253 308 Y HN 0.284 nan 8.280 nan 0.000 0.536 309 V N 6.796 126.318 119.914 -0.653 0.000 3.007 309 V HA 0.238 4.358 4.120 -0.000 0.000 0.311 309 V C 0.278 175.951 176.094 -0.702 0.000 1.120 309 V CA -1.004 61.010 62.300 -0.477 0.000 0.980 309 V CB 2.258 33.900 31.823 -0.301 0.000 1.033 309 V HN 0.781 nan 8.190 nan 0.000 0.429 310 K N 0.967 121.165 120.400 -0.337 0.000 2.097 310 K HA 0.020 4.339 4.320 -0.000 0.000 0.205 310 K C 0.666 177.154 176.600 -0.187 0.000 1.050 310 K CA 0.849 57.012 56.287 -0.206 0.000 0.938 310 K CB -0.141 32.313 32.500 -0.075 0.000 0.718 310 K HN 0.628 nan 8.250 nan 0.000 0.442 311 Q N 1.142 120.830 119.800 -0.188 0.000 2.395 311 Q HA -0.044 4.295 4.340 -0.000 0.000 0.271 311 Q C 0.763 176.691 176.000 -0.120 0.000 1.026 311 Q CA 0.384 56.104 55.803 -0.138 0.000 0.900 311 Q CB 0.339 28.987 28.738 -0.149 0.000 1.266 311 Q HN 0.268 nan 8.270 nan 0.000 0.430 312 N N -0.891 117.765 118.700 -0.072 0.000 2.220 312 N HA 0.052 4.792 4.740 -0.000 0.000 0.195 312 N C -0.412 175.080 175.510 -0.029 0.000 1.123 312 N CA -0.052 52.969 53.050 -0.048 0.000 0.874 312 N CB 0.971 39.443 38.487 -0.025 0.000 0.995 312 N HN 0.393 nan 8.380 nan 0.000 0.498 313 T N -0.222 114.313 114.554 -0.032 0.000 2.933 313 T HA 0.630 4.980 4.350 -0.000 0.000 0.305 313 T C -2.237 172.449 174.700 -0.023 0.000 1.092 313 T CA -0.660 61.431 62.100 -0.015 0.000 1.008 313 T CB 0.873 69.735 68.868 -0.010 0.000 1.102 313 T HN -0.022 nan 8.240 nan 0.000 0.469 314 L N 4.721 125.941 121.223 -0.004 0.000 2.666 314 L HA 0.456 4.796 4.340 -0.000 0.000 0.258 314 L C -0.916 175.968 176.870 0.025 0.000 0.991 314 L CA -0.485 54.352 54.840 -0.005 0.000 0.916 314 L CB 1.612 43.655 42.059 -0.027 0.000 1.199 314 L HN 0.586 nan 8.230 nan 0.000 0.439 315 K N 3.482 123.891 120.400 0.014 0.000 2.258 315 K HA 0.445 4.765 4.320 -0.000 0.000 0.284 315 K C -0.582 176.032 176.600 0.023 0.000 1.051 315 K CA -0.735 55.564 56.287 0.020 0.000 0.923 315 K CB 2.157 34.664 32.500 0.011 0.000 1.046 315 K HN 0.346 nan 8.250 nan 0.000 0.474 316 L N 2.765 124.007 121.223 0.031 0.000 2.261 316 L HA 0.238 4.578 4.340 -0.000 0.000 0.289 316 L C -0.187 176.696 176.870 0.022 0.000 1.059 316 L CA -0.102 54.756 54.840 0.030 0.000 0.816 316 L CB 0.788 42.871 42.059 0.039 0.000 1.191 316 L HN 0.741 nan 8.230 nan 0.000 0.431 317 A N 3.198 126.029 122.820 0.017 0.000 2.545 317 A HA 0.357 4.677 4.320 -0.000 0.000 0.253 317 A C 0.829 178.424 177.584 0.018 0.000 1.074 317 A CA 0.556 52.602 52.037 0.016 0.000 0.760 317 A CB -0.415 18.592 19.000 0.012 0.000 1.005 317 A HN 0.840 nan 8.150 nan 0.000 0.506 318 T N 0.323 114.890 114.554 0.021 0.000 3.308 318 T HA 0.579 4.928 4.350 -0.000 0.000 0.270 318 T C 0.322 175.042 174.700 0.033 0.000 0.992 318 T CA 0.131 62.245 62.100 0.024 0.000 0.931 318 T CB -0.059 68.822 68.868 0.022 0.000 1.142 318 T HN 1.496 nan 8.240 nan 0.000 0.525 319 G N 1.494 110.316 108.800 0.036 0.000 2.576 319 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 319 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 319 G C -0.509 174.420 174.900 0.048 0.000 1.442 319 G CA -1.219 43.916 45.100 0.059 0.000 0.792 319 G HN 0.533 nan 8.290 nan 0.000 0.491 320 M N -0.338 119.305 119.600 0.072 0.000 2.036 320 M HA 0.602 5.082 4.480 -0.000 0.000 0.276 320 M C 0.681 176.996 176.300 0.024 0.000 1.262 320 M CA -0.343 54.977 55.300 0.034 0.000 1.097 320 M CB 0.470 33.084 32.600 0.025 0.000 1.386 320 M HN 0.482 nan 8.290 nan 0.000 0.482 321 R N 1.334 121.829 120.500 -0.007 0.000 2.537 321 R HA 0.078 4.418 4.340 -0.000 0.000 0.280 321 R C -0.951 175.367 176.300 0.029 0.000 1.058 321 R CA 0.028 56.129 56.100 0.001 0.000 1.057 321 R CB 0.283 30.574 30.300 -0.015 0.000 0.973 321 R HN 0.797 nan 8.270 nan 0.000 0.438 322 N N 3.059 121.773 118.700 0.024 0.000 2.439 322 N HA 0.176 4.916 4.740 -0.000 0.000 0.249 322 N C -1.597 173.938 175.510 0.042 0.000 1.003 322 N CA -0.373 52.691 53.050 0.024 0.000 0.942 322 N CB 1.304 39.784 38.487 -0.011 0.000 1.115 322 N HN 0.323 nan 8.380 nan 0.000 0.505 323 V N 5.958 125.922 119.914 0.083 0.000 2.260 323 V HA 0.330 4.449 4.120 -0.000 0.000 0.263 323 V C -1.871 174.247 176.094 0.040 0.000 1.036 323 V CA -1.233 61.112 62.300 0.075 0.000 0.874 323 V CB 0.364 32.270 31.823 0.138 0.000 1.116 323 V HN 0.651 nan 8.190 nan 0.000 0.454 324 P HA 0.191 nan 4.420 nan 0.000 0.271 324 P C 0.503 177.798 177.300 -0.009 0.000 1.218 324 P CA 0.045 63.139 63.100 -0.009 0.000 0.780 324 P CB 2.221 33.912 31.700 -0.014 0.000 0.901 325 E N 3.379 123.567 120.200 -0.019 0.000 2.033 325 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 325 E C 1.829 178.423 176.600 -0.011 0.000 0.979 325 E CA 1.774 58.163 56.400 -0.017 0.000 0.802 325 E CB -0.151 29.533 29.700 -0.026 0.000 0.763 325 E HN 0.568 nan 8.360 nan 0.000 0.449 326 K N -1.373 119.020 120.400 -0.012 0.000 2.121 326 K HA 0.086 4.405 4.320 -0.000 0.000 0.203 326 K C 1.803 178.398 176.600 -0.008 0.000 1.041 326 K CA 0.891 57.173 56.287 -0.009 0.000 0.969 326 K CB 0.301 32.796 32.500 -0.009 0.000 0.799 326 K HN 0.205 nan 8.250 nan 0.000 0.456 327 Q N -0.547 119.247 119.800 -0.010 0.000 7.949 327 Q HA -0.094 4.246 4.340 -0.000 0.000 0.369 327 Q C -0.946 175.047 176.000 -0.012 0.000 0.947 327 Q CA 1.392 57.189 55.803 -0.009 0.000 0.540 327 Q CB -0.558 28.177 28.738 -0.006 0.000 0.156 327 Q HN 0.437 nan 8.270 nan 0.000 0.899 328 T N 0.000 114.548 114.554 -0.010 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 328 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 328 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658