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_A 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 1.110 121.510 120.400 0.000 0.000 2.387 2 D HA 0.314 4.954 4.640 -0.001 0.000 0.251 2 D C -0.140 176.160 176.300 0.000 0.000 1.141 2 D CA -0.345 53.655 54.000 0.000 0.000 0.987 2 D CB 0.895 41.696 40.800 0.000 0.000 1.116 2 D HN 0.124 nan 8.370 nan 0.000 0.491 3 L N 2.296 123.519 121.223 0.000 0.000 2.464 3 L HA 0.253 4.592 4.340 -0.001 0.000 0.264 3 L C -1.778 175.092 176.870 0.000 0.000 1.199 3 L CA -0.868 53.972 54.840 0.000 0.000 0.818 3 L CB 0.050 42.109 42.059 0.000 0.000 1.102 3 L HN 0.299 nan 8.230 nan 0.000 0.473 4 P HA 0.097 nan 4.420 nan 0.000 0.258 4 P C -0.302 176.998 177.300 0.000 0.000 1.187 4 P CA -0.077 63.023 63.100 0.000 0.000 0.767 4 P CB -0.050 31.651 31.700 0.000 0.000 0.770 5 G N 3.064 111.864 108.800 0.000 0.000 2.483 5 G HA2 0.028 3.987 3.960 -0.001 0.000 0.248 5 G HA3 0.028 3.987 3.960 -0.001 0.000 0.248 5 G C 1.059 175.959 174.900 0.000 0.000 1.248 5 G CA -0.678 44.422 45.100 0.000 0.000 0.838 5 G HN 0.637 nan 8.290 nan 0.000 0.566 6 N N 0.646 119.346 118.700 0.000 0.000 2.412 6 N HA -0.025 4.714 4.740 -0.001 0.000 0.184 6 N C -0.013 175.498 175.510 0.000 0.000 1.101 6 N CA 0.178 53.228 53.050 0.000 0.000 0.881 6 N CB 0.457 38.944 38.487 0.000 0.000 0.969 6 N HN 0.576 nan 8.380 nan 0.000 0.459 7 D N 0.667 121.067 120.400 0.000 0.000 2.392 7 D HA 0.348 4.987 4.640 -0.001 0.000 0.246 7 D C -1.196 175.104 176.300 0.000 0.000 1.013 7 D CA -0.764 53.236 54.000 0.000 0.000 0.993 7 D CB 1.171 41.971 40.800 0.000 0.000 1.219 7 D HN 0.322 nan 8.370 nan 0.000 0.538 8 N N -0.402 118.299 118.700 0.000 0.000 2.697 8 N HA 0.456 5.196 4.740 -0.001 0.000 0.271 8 N C -1.915 173.595 175.510 0.000 0.000 1.149 8 N CA -0.724 52.326 53.050 0.000 0.000 0.939 8 N CB 1.632 40.119 38.487 0.000 0.000 1.534 8 N HN 0.416 nan 8.380 nan 0.000 0.556 9 S N 0.041 115.742 115.700 0.000 0.000 2.588 9 S HA 0.790 5.260 4.470 -0.001 0.000 0.269 9 S C -0.623 173.978 174.600 0.000 0.000 1.157 9 S CA -0.690 57.510 58.200 0.000 0.000 0.824 9 S CB 1.273 64.473 63.200 0.000 0.000 1.126 9 S HN 0.829 nan 8.310 nan 0.000 0.464 10 T N -1.378 113.176 114.554 0.001 0.000 2.919 10 T HA 0.949 5.298 4.350 -0.001 0.000 0.282 10 T C -0.013 174.687 174.700 0.001 0.000 1.020 10 T CA -0.538 61.563 62.100 0.001 0.000 0.994 10 T CB 1.249 70.118 68.868 0.001 0.000 1.180 10 T HN 1.670 nan 8.240 nan 0.000 0.566 11 A N 0.142 122.962 122.820 0.001 0.000 2.485 11 A HA 0.817 5.137 4.320 -0.001 0.000 0.292 11 A C -0.468 177.117 177.584 0.001 0.000 1.147 11 A CA -0.934 51.103 52.037 0.001 0.000 0.750 11 A CB 1.488 20.488 19.000 0.001 0.000 1.331 11 A HN 0.887 nan 8.150 nan 0.000 0.419 12 T N 1.322 115.876 114.554 0.001 0.000 2.848 12 T HA 0.588 4.937 4.350 -0.001 0.000 0.285 12 T C -1.032 173.668 174.700 0.001 0.000 0.995 12 T CA -0.240 61.861 62.100 0.001 0.000 0.970 12 T CB 0.969 69.837 68.868 0.000 0.000 0.976 12 T HN 0.496 nan 8.240 nan 0.000 0.441 13 L N 2.692 123.915 121.223 0.002 0.000 2.349 13 L HA 0.594 4.934 4.340 -0.001 0.000 0.278 13 L C -1.039 175.832 176.870 0.003 0.000 0.996 13 L CA -0.635 54.206 54.840 0.002 0.000 0.825 13 L CB 1.009 43.070 42.059 0.002 0.000 1.243 13 L HN 0.769 nan 8.230 nan 0.000 0.412 14 C N 4.811 124.112 119.300 0.002 0.000 2.379 14 C HA 0.579 5.038 4.460 -0.001 0.000 0.323 14 C C 0.130 175.123 174.990 0.005 0.000 1.262 14 C CA -0.831 58.189 59.018 0.003 0.000 1.581 14 C CB 1.414 29.154 27.740 -0.001 0.000 2.221 14 C HN 0.555 nan 8.230 nan 0.000 0.497 15 L N 2.633 123.863 121.223 0.012 0.000 2.399 15 L HA 0.885 5.224 4.340 -0.001 0.000 0.265 15 L C 0.828 177.713 176.870 0.024 0.000 1.089 15 L CA 0.819 55.670 54.840 0.018 0.000 0.802 15 L CB 1.011 43.085 42.059 0.026 0.000 1.180 15 L HN 0.966 nan 8.230 nan 0.000 0.454 16 G N -0.922 107.897 108.800 0.031 0.000 2.554 16 G HA2 0.586 4.546 3.960 -0.001 0.000 0.306 16 G HA3 0.586 4.546 3.960 -0.001 0.000 0.306 16 G C -1.969 172.966 174.900 0.058 0.000 1.320 16 G CA -0.553 44.556 45.100 0.016 0.000 0.800 16 G HN 0.801 nan 8.290 nan 0.000 0.481 17 H N -1.777 117.314 119.070 0.036 0.000 2.980 17 H HA 0.761 5.317 4.556 -0.001 0.000 0.367 17 H C 0.009 175.419 175.328 0.137 0.000 1.206 17 H CA -0.940 55.139 56.048 0.052 0.000 1.126 17 H CB 1.124 30.924 29.762 0.065 0.000 1.838 17 H HN 0.836 nan 8.280 nan 0.000 0.552 18 H N 1.227 120.337 119.070 0.066 0.000 2.598 18 H HA 0.733 5.288 4.556 -0.001 0.000 0.371 18 H C -0.721 174.631 175.328 0.041 0.000 1.468 18 H CA -0.501 55.555 56.048 0.013 0.000 1.454 18 H CB 0.021 29.803 29.762 0.034 0.000 1.579 18 H HN 0.952 nan 8.280 nan 0.000 0.611 19 A N -0.003 122.776 122.820 -0.069 0.000 2.594 19 A HA 0.579 4.899 4.320 -0.001 0.000 0.295 19 A C -0.717 176.746 177.584 -0.202 0.000 1.071 19 A CA -0.232 51.713 52.037 -0.152 0.000 0.685 19 A CB 1.277 20.245 19.000 -0.052 0.000 1.285 19 A HN 1.088 nan 8.150 nan 0.000 0.405 20 V N -1.029 118.776 119.914 -0.182 0.000 2.919 20 V HA 0.814 4.933 4.120 -0.001 0.000 0.316 20 V C -2.090 173.963 176.094 -0.068 0.000 1.077 20 V CA -1.545 60.679 62.300 -0.126 0.000 0.977 20 V CB 1.688 33.432 31.823 -0.131 0.000 1.039 20 V HN 0.713 nan 8.190 nan 0.000 0.441 21 P HA 0.009 nan 4.420 nan 0.000 0.226 21 P C 0.553 177.838 177.300 -0.025 0.000 1.161 21 P CA 1.163 64.245 63.100 -0.030 0.000 0.804 21 P CB 0.250 31.937 31.700 -0.022 0.000 0.829 22 N N 0.769 119.453 118.700 -0.027 0.000 2.227 22 N HA 0.235 4.975 4.740 -0.001 0.000 0.203 22 N C 0.707 176.204 175.510 -0.022 0.000 1.037 22 N CA 0.739 53.777 53.050 -0.020 0.000 1.005 22 N CB -1.338 37.139 38.487 -0.017 0.000 1.214 22 N HN 0.184 nan 8.380 nan 0.000 0.527 23 G N -1.910 106.875 108.800 -0.025 0.000 2.879 23 G HA2 0.047 4.007 3.960 -0.001 0.000 0.686 23 G HA3 0.047 4.007 3.960 -0.001 0.000 0.686 23 G C -0.967 173.926 174.900 -0.012 0.000 1.115 23 G CA -0.212 44.875 45.100 -0.022 0.000 0.770 23 G HN 0.621 nan 8.290 nan 0.000 0.601 24 T N 2.426 116.975 114.554 -0.008 0.000 2.887 24 T HA 0.640 4.990 4.350 -0.001 0.000 0.288 24 T C 0.036 174.735 174.700 -0.002 0.000 1.021 24 T CA -0.692 61.406 62.100 -0.004 0.000 1.000 24 T CB 1.800 70.667 68.868 -0.000 0.000 1.034 24 T HN 0.586 nan 8.240 nan 0.000 0.467 25 L N 2.648 123.870 121.223 -0.002 0.000 2.350 25 L HA 0.669 5.009 4.340 -0.001 0.000 0.275 25 L C -0.186 176.683 176.870 -0.001 0.000 1.099 25 L CA -0.064 54.775 54.840 -0.002 0.000 0.808 25 L CB 1.252 43.309 42.059 -0.003 0.000 1.149 25 L HN 0.437 nan 8.230 nan 0.000 0.442 26 V N 3.468 123.381 119.914 -0.001 0.000 3.007 26 V HA 0.513 4.632 4.120 -0.001 0.000 0.311 26 V C -0.535 175.557 176.094 -0.004 0.000 1.120 26 V CA -1.056 61.243 62.300 -0.001 0.000 0.980 26 V CB 2.643 34.468 31.823 0.002 0.000 1.033 26 V HN 0.657 nan 8.190 nan 0.000 0.429 27 K N 1.713 122.110 120.400 -0.006 0.000 2.098 27 K HA 0.703 5.023 4.320 -0.001 0.000 0.257 27 K C -0.432 176.164 176.600 -0.006 0.000 0.999 27 K CA -0.394 55.888 56.287 -0.009 0.000 0.924 27 K CB 1.664 34.155 32.500 -0.014 0.000 1.028 27 K HN 0.722 nan 8.250 nan 0.000 0.466 28 T N 0.306 114.856 114.554 -0.007 0.000 2.716 28 T HA 0.370 4.720 4.350 -0.001 0.000 0.286 28 T C 1.496 176.192 174.700 -0.007 0.000 1.052 28 T CA -0.722 61.375 62.100 -0.005 0.000 1.024 28 T CB 1.127 69.992 68.868 -0.004 0.000 1.349 28 T HN 0.442 nan 8.240 nan 0.000 0.525 29 I N 1.007 121.573 120.570 -0.006 0.000 2.333 29 I HA -0.092 4.078 4.170 -0.001 0.000 0.246 29 I C 2.473 178.586 176.117 -0.006 0.000 1.106 29 I CA 1.457 62.754 61.300 -0.006 0.000 1.411 29 I CB -0.002 37.995 38.000 -0.004 0.000 1.082 29 I HN 0.779 nan 8.210 nan 0.000 0.420 30 T N -3.213 111.338 114.554 -0.005 0.000 3.057 30 T HA 0.134 4.484 4.350 -0.001 0.000 0.254 30 T C 0.058 174.755 174.700 -0.005 0.000 1.094 30 T CA -0.109 61.988 62.100 -0.005 0.000 1.088 30 T CB -0.213 68.652 68.868 -0.004 0.000 0.934 30 T HN 0.167 nan 8.240 nan 0.000 0.497 31 D N 1.336 121.733 120.400 -0.005 0.000 2.601 31 D HA 0.375 5.015 4.640 -0.001 0.000 0.230 31 D C -0.145 176.151 176.300 -0.006 0.000 1.106 31 D CA -0.771 53.226 54.000 -0.005 0.000 0.873 31 D CB 1.596 42.394 40.800 -0.004 0.000 1.515 31 D HN 0.141 nan 8.370 nan 0.000 0.468 32 D N -0.006 120.390 120.400 -0.007 0.000 2.433 32 D HA -0.041 4.599 4.640 -0.001 0.000 0.211 32 D C -0.336 175.960 176.300 -0.008 0.000 1.114 32 D CA 0.046 54.041 54.000 -0.009 0.000 0.837 32 D CB 0.543 41.337 40.800 -0.011 0.000 0.984 32 D HN 0.323 nan 8.370 nan 0.000 0.505 33 Q N 0.876 120.673 119.800 -0.006 0.000 2.444 33 Q HA 0.471 4.811 4.340 -0.001 0.000 0.251 33 Q C -1.455 174.543 176.000 -0.003 0.000 0.939 33 Q CA -0.341 55.459 55.803 -0.005 0.000 0.740 33 Q CB 2.469 31.204 28.738 -0.004 0.000 1.308 33 Q HN 0.230 nan 8.270 nan 0.000 0.461 34 I N 0.608 121.177 120.570 -0.003 0.000 2.608 34 I HA 0.370 4.540 4.170 -0.001 0.000 0.295 34 I C -0.858 175.259 176.117 -0.001 0.000 1.049 34 I CA -0.560 60.739 61.300 -0.001 0.000 1.063 34 I CB 1.840 39.839 38.000 -0.002 0.000 1.248 34 I HN 0.441 nan 8.210 nan 0.000 0.424 35 E N 6.424 126.624 120.200 0.000 0.000 2.200 35 E HA 0.470 4.820 4.350 -0.001 0.000 0.283 35 E C -1.200 175.400 176.600 0.001 0.000 1.015 35 E CA -0.592 55.808 56.400 -0.000 0.000 0.819 35 E CB 1.415 31.114 29.700 -0.001 0.000 1.081 35 E HN 0.480 nan 8.360 nan 0.000 0.397 36 V N 1.177 121.091 119.914 -0.000 0.000 3.103 36 V HA 0.333 4.452 4.120 -0.001 0.000 0.318 36 V C 1.117 177.208 176.094 -0.006 0.000 1.114 36 V CA -0.686 61.615 62.300 0.002 0.000 1.020 36 V CB 1.318 33.145 31.823 0.008 0.000 1.085 36 V HN 0.675 nan 8.190 nan 0.000 0.446 37 T N 1.544 116.093 114.554 -0.007 0.000 2.759 37 T HA -0.046 4.303 4.350 -0.001 0.000 0.269 37 T C 0.643 175.333 174.700 -0.017 0.000 1.042 37 T CA 2.555 64.633 62.100 -0.037 0.000 1.140 37 T CB -0.516 68.335 68.868 -0.028 0.000 0.864 37 T HN 0.937 nan 8.240 nan 0.000 0.455 38 N N -1.242 117.462 118.700 0.007 0.000 3.043 38 N HA 0.538 5.277 4.740 -0.001 0.000 0.243 38 N C -1.963 173.557 175.510 0.016 0.000 1.347 38 N CA -0.051 53.007 53.050 0.012 0.000 0.896 38 N CB 1.213 39.714 38.487 0.024 0.000 1.501 38 N HN 0.166 nan 8.380 nan 0.000 0.504 39 A N 0.118 122.946 122.820 0.014 0.000 2.588 39 A HA 0.806 5.126 4.320 -0.001 0.000 0.290 39 A C -1.337 176.257 177.584 0.017 0.000 1.136 39 A CA -0.437 51.609 52.037 0.016 0.000 0.681 39 A CB 1.378 20.385 19.000 0.012 0.000 1.282 39 A HN 0.623 nan 8.150 nan 0.000 0.421 40 T N -0.402 114.164 114.554 0.019 0.000 2.912 40 T HA 0.552 4.901 4.350 -0.001 0.000 0.299 40 T C -1.124 173.591 174.700 0.026 0.000 1.052 40 T CA -0.255 61.857 62.100 0.020 0.000 0.996 40 T CB 1.461 70.340 68.868 0.018 0.000 1.070 40 T HN 0.849 nan 8.240 nan 0.000 0.465 41 E N 3.109 123.324 120.200 0.025 0.000 2.316 41 E HA 0.332 4.681 4.350 -0.001 0.000 0.275 41 E C 0.181 176.810 176.600 0.048 0.000 1.029 41 E CA -0.050 56.370 56.400 0.033 0.000 0.871 41 E CB 0.503 30.218 29.700 0.026 0.000 1.022 41 E HN 0.632 nan 8.360 nan 0.000 0.418 42 L N 3.453 124.723 121.223 0.078 0.000 2.766 42 L HA 0.279 4.619 4.340 -0.001 0.000 0.242 42 L C -0.432 176.539 176.870 0.169 0.000 1.136 42 L CA -0.230 54.684 54.840 0.124 0.000 0.933 42 L CB 0.659 42.847 42.059 0.214 0.000 1.241 42 L HN 0.284 nan 8.230 nan 0.000 0.522 43 V N 0.679 120.661 119.914 0.112 0.000 2.357 43 V HA 0.239 4.358 4.120 -0.001 0.000 0.284 43 V C -0.069 176.059 176.094 0.056 0.000 1.018 43 V CA -0.590 61.769 62.300 0.098 0.000 0.841 43 V CB 1.557 33.404 31.823 0.041 0.000 0.991 43 V HN 0.130 nan 8.190 nan 0.000 0.437 44 Q N 3.640 123.474 119.800 0.057 0.000 2.296 44 Q HA 0.300 4.640 4.340 -0.001 0.000 0.262 44 Q C 0.567 176.592 176.000 0.041 0.000 0.981 44 Q CA 0.385 56.214 55.803 0.043 0.000 0.905 44 Q CB 1.287 30.051 28.738 0.043 0.000 1.186 44 Q HN 0.856 nan 8.270 nan 0.000 0.399 45 S N 0.922 116.643 115.700 0.035 0.000 2.937 45 S HA 0.384 4.853 4.470 -0.001 0.000 0.252 45 S C -0.653 173.970 174.600 0.038 0.000 1.022 45 S CA -0.093 58.128 58.200 0.035 0.000 1.079 45 S CB -0.085 63.129 63.200 0.022 0.000 1.035 45 S HN 0.517 nan 8.310 nan 0.000 0.594 46 S N 0.334 116.057 115.700 0.038 0.000 2.536 46 S HA 0.771 5.240 4.470 -0.001 0.000 0.271 46 S C -0.760 173.862 174.600 0.038 0.000 1.134 46 S CA -0.605 57.617 58.200 0.035 0.000 0.897 46 S CB 1.751 64.967 63.200 0.028 0.000 1.094 46 S HN 0.169 nan 8.310 nan 0.000 0.473 47 S N 0.387 116.109 115.700 0.037 0.000 2.621 47 S HA 0.603 5.073 4.470 -0.001 0.000 0.302 47 S C 1.358 175.976 174.600 0.030 0.000 1.093 47 S CA 0.002 58.224 58.200 0.038 0.000 1.017 47 S CB 1.112 64.337 63.200 0.041 0.000 1.077 47 S HN 1.007 nan 8.310 nan 0.000 0.517 48 T N 0.303 114.874 114.554 0.029 0.000 2.951 48 T HA 0.217 4.566 4.350 -0.001 0.000 0.268 48 T C 1.479 176.192 174.700 0.023 0.000 1.073 48 T CA 1.002 63.117 62.100 0.024 0.000 1.134 48 T CB -0.679 68.203 68.868 0.024 0.000 0.884 48 T HN 1.708 nan 8.240 nan 0.000 0.479 49 G N 1.023 109.838 108.800 0.025 0.000 2.157 49 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.239 49 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.239 49 G C -0.141 174.771 174.900 0.020 0.000 0.982 49 G CA -0.006 45.107 45.100 0.022 0.000 0.650 49 G HN 0.627 nan 8.290 nan 0.000 0.527 50 K N 0.024 120.437 120.400 0.022 0.000 2.422 50 K HA 0.622 4.941 4.320 -0.001 0.000 0.251 50 K C -0.166 176.450 176.600 0.026 0.000 0.933 50 K CA -0.956 55.344 56.287 0.020 0.000 0.798 50 K CB 2.164 34.675 32.500 0.018 0.000 1.238 50 K HN 0.183 nan 8.250 nan 0.000 0.428 51 I N 2.216 122.800 120.570 0.024 0.000 2.322 51 I HA 0.089 4.258 4.170 -0.001 0.000 0.292 51 I C 0.087 176.225 176.117 0.035 0.000 1.060 51 I CA -0.584 60.736 61.300 0.032 0.000 1.309 51 I CB 0.558 38.569 38.000 0.019 0.000 1.415 51 I HN 0.344 nan 8.210 nan 0.000 0.492 52 c N 5.871 124.500 118.600 0.047 0.000 2.632 52 c HA 0.013 4.582 4.570 -0.001 0.000 0.415 52 c C 1.631 175.750 174.090 0.050 0.000 1.332 52 c CA -0.695 55.659 56.329 0.042 0.000 1.874 52 c CB -0.539 41.997 42.510 0.043 0.000 2.596 52 c HN 0.792 nan 8.230 nan 0.000 0.590 53 N N 2.523 121.244 118.700 0.034 0.000 2.466 53 N HA -0.022 4.718 4.740 -0.001 0.000 0.211 53 N C -0.380 175.150 175.510 0.033 0.000 1.256 53 N CA 0.411 53.482 53.050 0.035 0.000 0.840 53 N CB -0.453 38.047 38.487 0.021 0.000 1.079 53 N HN 0.649 nan 8.380 nan 0.000 0.466 54 N N -0.275 118.441 118.700 0.026 0.000 2.446 54 N HA 0.192 4.932 4.740 -0.001 0.000 0.272 54 N C -2.701 172.775 175.510 -0.057 0.000 1.127 54 N CA -0.792 52.252 53.050 -0.011 0.000 0.896 54 N CB 3.107 41.585 38.487 -0.014 0.000 1.658 54 N HN -0.043 nan 8.380 nan 0.000 0.483 55 P HA 0.056 nan 4.420 nan 0.000 0.255 55 P C -0.371 176.820 177.300 -0.182 0.000 1.248 55 P CA 0.510 63.498 63.100 -0.186 0.000 0.807 55 P CB 0.370 31.942 31.700 -0.214 0.000 1.150 56 H N 0.605 119.731 119.070 0.095 0.000 2.505 56 H HA 0.260 4.815 4.556 -0.001 0.000 0.355 56 H C 0.384 175.758 175.328 0.077 0.000 1.179 56 H CA -0.430 55.691 56.048 0.122 0.000 1.343 56 H CB 1.210 31.103 29.762 0.218 0.000 1.501 56 H HN -0.050 nan 8.280 nan 0.000 0.569 57 R N 2.211 122.829 120.500 0.198 0.000 2.272 57 R HA 0.151 4.490 4.340 -0.001 0.000 0.334 57 R C -0.709 175.664 176.300 0.121 0.000 1.117 57 R CA -0.562 55.617 56.100 0.131 0.000 0.966 57 R CB -0.585 29.787 30.300 0.119 0.000 1.049 57 R HN 0.302 nan 8.270 nan 0.000 0.477 58 I N 4.817 125.433 120.570 0.075 0.000 2.395 58 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 58 I C -0.377 175.736 176.117 -0.007 0.000 1.023 58 I CA -0.314 60.996 61.300 0.017 0.000 1.350 58 I CB 1.432 39.431 38.000 -0.002 0.000 1.409 58 I HN 0.472 nan 8.210 nan 0.000 0.507 59 L N 7.148 128.322 121.223 -0.082 0.000 2.316 59 L HA 0.473 4.813 4.340 -0.001 0.000 0.280 59 L C -0.605 176.027 176.870 -0.395 0.000 1.006 59 L CA -0.321 54.421 54.840 -0.163 0.000 0.836 59 L CB 0.992 42.978 42.059 -0.121 0.000 1.221 59 L HN 0.461 nan 8.230 nan 0.000 0.418 60 D N 3.063 123.319 120.400 -0.241 0.000 2.351 60 D HA 0.229 4.869 4.640 -0.001 0.000 0.251 60 D C 1.022 177.135 176.300 -0.311 0.000 1.137 60 D CA 0.416 54.266 54.000 -0.250 0.000 0.879 60 D CB 2.061 42.800 40.800 -0.101 0.000 1.181 60 D HN 0.764 nan 8.370 nan 0.000 0.448 61 G N 4.164 112.669 108.800 -0.491 0.000 2.813 61 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.209 61 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.209 61 G C 1.435 176.307 174.900 -0.046 0.000 1.150 61 G CA 0.113 44.897 45.100 -0.526 0.000 0.785 61 G HN 0.630 nan 8.290 nan 0.000 0.535 62 I N 1.481 122.063 120.570 0.021 0.000 4.907 62 I HA -0.326 3.843 4.170 -0.001 0.000 0.038 62 I C 0.934 177.108 176.117 0.095 0.000 0.635 62 I CA 2.220 63.572 61.300 0.086 0.000 0.208 62 I CB -1.697 36.394 38.000 0.151 0.000 0.321 62 I HN 0.478 nan 8.210 nan 0.000 0.150 63 D N 2.118 122.611 120.400 0.155 0.000 2.587 63 D HA 0.382 5.021 4.640 -0.001 0.000 0.233 63 D C -0.268 176.067 176.300 0.059 0.000 1.213 63 D CA -0.224 53.875 54.000 0.164 0.000 0.827 63 D CB -0.227 40.779 40.800 0.343 0.000 1.006 63 D HN 0.395 nan 8.370 nan 0.000 0.490 64 c N 0.186 118.767 118.600 -0.030 0.000 2.408 64 c HA 0.579 5.149 4.570 -0.001 0.000 0.321 64 c C 0.574 174.581 174.090 -0.138 0.000 1.245 64 c CA -0.625 55.600 56.329 -0.174 0.000 1.523 64 c CB 1.264 43.597 42.510 -0.295 0.000 2.178 64 c HN 0.286 nan 8.230 nan 0.000 0.488 65 T N 2.352 116.832 114.554 -0.124 0.000 2.898 65 T HA 0.090 4.439 4.350 -0.001 0.000 0.301 65 T C 1.220 175.722 174.700 -0.331 0.000 1.049 65 T CA -0.055 61.965 62.100 -0.134 0.000 1.095 65 T CB 0.502 69.344 68.868 -0.043 0.000 0.976 65 T HN 0.614 nan 8.240 nan 0.000 0.539 66 L N 3.966 124.816 121.223 -0.622 0.000 2.046 66 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 66 L C 2.100 178.608 176.870 -0.603 0.000 1.077 66 L CA 1.689 55.914 54.840 -1.024 0.000 0.747 66 L CB -0.614 40.640 42.059 -1.343 0.000 0.896 66 L HN 0.624 nan 8.230 nan 0.000 0.432 67 I N -0.033 120.267 120.570 -0.449 0.000 2.208 67 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 67 I C 2.161 178.105 176.117 -0.289 0.000 1.097 67 I CA 1.348 62.420 61.300 -0.380 0.000 1.363 67 I CB -1.460 36.352 38.000 -0.313 0.000 1.051 67 I HN 0.349 nan 8.210 nan 0.000 0.413 68 D N 0.994 121.290 120.400 -0.174 0.000 2.144 68 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 68 D C 2.282 178.495 176.300 -0.146 0.000 0.978 68 D CA 1.459 55.389 54.000 -0.117 0.000 0.833 68 D CB 0.021 40.788 40.800 -0.055 0.000 0.961 68 D HN 0.293 nan 8.370 nan 0.000 0.470 69 A N 1.040 123.733 122.820 -0.213 0.000 1.908 69 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 69 A C 2.240 179.777 177.584 -0.077 0.000 1.181 69 A CA 1.179 53.135 52.037 -0.136 0.000 0.627 69 A CB -0.785 18.047 19.000 -0.279 0.000 0.818 69 A HN 0.264 nan 8.150 nan 0.000 0.445 70 L N -0.336 120.766 121.223 -0.201 0.000 1.994 70 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 70 L C 2.331 179.132 176.870 -0.114 0.000 1.071 70 L CA 1.840 56.544 54.840 -0.227 0.000 0.745 70 L CB -0.358 41.421 42.059 -0.467 0.000 0.892 70 L HN 0.394 nan 8.230 nan 0.000 0.431 71 L N -0.170 120.921 121.223 -0.220 0.000 2.093 71 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 71 L C 1.318 178.178 176.870 -0.016 0.000 1.085 71 L CA 0.834 55.524 54.840 -0.250 0.000 0.755 71 L CB -0.825 40.847 42.059 -0.645 0.000 0.904 71 L HN 0.643 nan 8.230 nan 0.000 0.435 72 G N 0.750 109.579 108.800 0.048 0.000 2.392 72 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 72 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 72 G C -0.217 174.759 174.900 0.127 0.000 1.097 72 G CA -0.139 45.011 45.100 0.084 0.000 0.840 72 G HN 0.293 nan 8.290 nan 0.000 0.492 73 D N 0.307 120.781 120.400 0.124 0.000 2.458 73 D HA 0.189 4.828 4.640 -0.001 0.000 0.243 73 D C -0.093 176.210 176.300 0.004 0.000 1.146 73 D CA -1.306 52.717 54.000 0.038 0.000 0.877 73 D CB 1.119 41.959 40.800 0.066 0.000 1.176 73 D HN 0.145 nan 8.370 nan 0.000 0.461 74 P HA -0.223 nan 4.420 nan 0.000 0.217 74 P C 1.236 178.585 177.300 0.083 0.000 1.162 74 P CA 1.776 64.903 63.100 0.046 0.000 0.901 74 P CB -0.244 31.487 31.700 0.052 0.000 0.793 75 H N -1.659 117.426 119.070 0.025 0.000 2.561 75 H HA 0.025 4.580 4.556 -0.001 0.000 0.278 75 H C 0.371 175.732 175.328 0.054 0.000 1.014 75 H CA 0.965 57.038 56.048 0.041 0.000 1.211 75 H CB -0.949 28.842 29.762 0.048 0.000 1.365 75 H HN 0.150 nan 8.280 nan 0.000 0.594 76 c N 1.553 120.016 118.600 -0.229 0.000 2.778 76 c HA 0.153 4.723 4.570 -0.001 0.000 0.294 76 c C 1.467 175.611 174.090 0.090 0.000 1.331 76 c CA -0.597 55.699 56.329 -0.055 0.000 1.741 76 c CB -0.300 42.156 42.510 -0.090 0.000 2.106 76 c HN 0.429 nan 8.230 nan 0.000 0.603 77 D N 1.579 121.993 120.400 0.023 0.000 2.311 77 D HA -0.098 4.541 4.640 -0.001 0.000 0.212 77 D C 2.049 178.337 176.300 -0.019 0.000 0.972 77 D CA 0.956 54.970 54.000 0.023 0.000 0.887 77 D CB 0.065 40.875 40.800 0.017 0.000 0.915 77 D HN 0.329 nan 8.370 nan 0.000 0.497 78 V N 0.478 120.319 119.914 -0.123 0.000 2.324 78 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 78 V C 1.883 177.767 176.094 -0.350 0.000 1.060 78 V CA 1.342 63.455 62.300 -0.311 0.000 1.042 78 V CB -0.743 30.717 31.823 -0.605 0.000 0.650 78 V HN 0.124 nan 8.190 nan 0.000 0.450 79 F N -0.252 119.704 119.950 0.010 0.000 2.802 79 F HA 0.125 4.652 4.527 -0.001 0.000 0.300 79 F C 1.376 177.231 175.800 0.091 0.000 1.168 79 F CA -0.024 58.009 58.000 0.055 0.000 1.433 79 F CB -0.733 38.309 39.000 0.069 0.000 1.115 79 F HN 0.162 nan 8.300 nan 0.000 0.582 80 Q N 1.296 121.195 119.800 0.165 0.000 2.262 80 Q HA -0.076 4.264 4.340 -0.001 0.000 0.298 80 Q C 0.501 176.590 176.000 0.147 0.000 1.083 80 Q CA 0.428 56.316 55.803 0.142 0.000 0.962 80 Q CB -0.022 28.761 28.738 0.074 0.000 1.104 80 Q HN 0.232 nan 8.270 nan 0.000 0.376 81 N N 1.203 120.014 118.700 0.185 0.000 2.753 81 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 81 N C -0.939 174.675 175.510 0.174 0.000 1.097 81 N CA 1.271 54.418 53.050 0.161 0.000 0.786 81 N CB -0.767 37.777 38.487 0.095 0.000 1.137 81 N HN 0.630 nan 8.380 nan 0.000 0.566 82 E N -0.286 120.069 120.200 0.258 0.000 2.376 82 E HA 0.609 4.959 4.350 -0.001 0.000 0.254 82 E C -0.025 176.786 176.600 0.350 0.000 1.213 82 E CA 0.045 56.623 56.400 0.296 0.000 0.945 82 E CB 0.776 30.706 29.700 0.384 0.000 1.057 82 E HN 0.132 nan 8.360 nan 0.000 0.479 83 T N 1.151 115.911 114.554 0.343 0.000 2.894 83 T HA 0.693 5.043 4.350 -0.001 0.000 0.309 83 T C -1.792 173.094 174.700 0.310 0.000 1.208 83 T CA -0.495 61.699 62.100 0.156 0.000 1.016 83 T CB 0.330 69.215 68.868 0.028 0.000 1.192 83 T HN 0.516 nan 8.240 nan 0.000 0.491 84 W N 1.494 122.835 121.300 0.069 0.000 3.153 84 W HA 0.631 5.290 4.660 -0.001 0.000 0.316 84 W C -0.565 175.974 176.519 0.033 0.000 1.255 84 W CA -0.782 56.592 57.345 0.049 0.000 1.192 84 W CB 0.275 29.777 29.460 0.071 0.000 1.400 84 W HN 0.375 nan 8.180 nan 0.000 0.568 85 D N 0.674 121.190 120.400 0.192 0.000 2.262 85 D HA 0.095 4.734 4.640 -0.001 0.000 0.212 85 D C -0.377 175.963 176.300 0.067 0.000 0.964 85 D CA 0.956 55.032 54.000 0.127 0.000 0.875 85 D CB 0.688 41.599 40.800 0.186 0.000 0.996 85 D HN 0.215 nan 8.370 nan 0.000 0.497 86 L N 0.495 121.765 121.223 0.078 0.000 2.441 86 L HA 0.357 4.697 4.340 -0.001 0.000 0.270 86 L C -1.599 175.259 176.870 -0.021 0.000 0.973 86 L CA -0.785 53.975 54.840 -0.134 0.000 0.842 86 L CB 1.620 43.380 42.059 -0.498 0.000 1.239 86 L HN -0.231 nan 8.230 nan 0.000 0.406 87 F N 5.551 125.291 119.950 -0.351 0.000 2.424 87 F HA 0.569 5.095 4.527 -0.001 0.000 0.356 87 F C -0.294 175.288 175.800 -0.364 0.000 1.110 87 F CA -0.343 57.292 58.000 -0.609 0.000 1.161 87 F CB 1.016 39.322 39.000 -1.156 0.000 1.115 87 F HN 0.243 nan 8.300 nan 0.000 0.507 88 V N 6.375 126.109 119.914 -0.299 0.000 2.383 88 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 88 V C -0.130 175.915 176.094 -0.082 0.000 1.036 88 V CA -0.641 61.575 62.300 -0.140 0.000 0.889 88 V CB 1.171 32.904 31.823 -0.151 0.000 0.985 88 V HN 0.687 nan 8.190 nan 0.000 0.459 89 E N 4.632 124.852 120.200 0.033 0.000 2.216 89 E HA 0.464 4.813 4.350 -0.001 0.000 0.279 89 E C -0.585 176.017 176.600 0.003 0.000 0.997 89 E CA -0.859 55.569 56.400 0.046 0.000 0.817 89 E CB 1.344 31.066 29.700 0.037 0.000 1.096 89 E HN 0.433 nan 8.360 nan 0.000 0.393 90 R N 0.924 121.428 120.500 0.006 0.000 2.540 90 R HA 0.143 4.483 4.340 -0.001 0.000 0.287 90 R C 1.038 177.353 176.300 0.025 0.000 0.980 90 R CA -0.302 55.805 56.100 0.011 0.000 0.966 90 R CB 1.283 31.595 30.300 0.020 0.000 1.106 90 R HN 0.652 nan 8.270 nan 0.000 0.480 91 S N 0.987 116.700 115.700 0.023 0.000 2.447 91 S HA -0.069 4.401 4.470 -0.001 0.000 0.233 91 S C 0.870 175.497 174.600 0.044 0.000 1.006 91 S CA 0.760 58.974 58.200 0.024 0.000 0.957 91 S CB 0.093 63.302 63.200 0.015 0.000 0.773 91 S HN 0.345 nan 8.310 nan 0.000 0.507 92 K N 1.882 122.320 120.400 0.063 0.000 2.437 92 K HA 0.466 4.786 4.320 -0.001 0.000 0.198 92 K C 0.604 177.308 176.600 0.173 0.000 1.024 92 K CA 0.218 56.564 56.287 0.098 0.000 1.148 92 K CB -0.389 32.163 32.500 0.087 0.000 0.860 92 K HN 0.510 nan 8.250 nan 0.000 0.515 93 A N 1.597 124.497 122.820 0.134 0.000 2.445 93 A HA 0.418 4.738 4.320 -0.001 0.000 0.242 93 A C -0.039 177.660 177.584 0.191 0.000 1.075 93 A CA -0.076 52.042 52.037 0.136 0.000 0.777 93 A CB -0.283 18.746 19.000 0.049 0.000 1.013 93 A HN 0.297 nan 8.150 nan 0.000 0.493 94 F N -0.411 119.606 119.950 0.111 0.000 2.601 94 F HA 0.736 5.263 4.527 -0.001 0.000 0.309 94 F C -0.157 175.729 175.800 0.144 0.000 1.089 94 F CA -0.822 57.215 58.000 0.061 0.000 0.940 94 F CB 1.103 40.088 39.000 -0.025 0.000 1.273 94 F HN 0.389 nan 8.300 nan 0.000 0.450 95 S N 1.063 116.843 115.700 0.133 0.000 2.654 95 S HA 0.474 4.944 4.470 -0.001 0.000 0.283 95 S C -0.703 174.027 174.600 0.217 0.000 1.180 95 S CA -0.870 57.419 58.200 0.149 0.000 1.021 95 S CB 1.358 64.689 63.200 0.219 0.000 1.018 95 S HN 0.821 nan 8.310 nan 0.000 0.532 96 N N -0.453 118.360 118.700 0.189 0.000 2.635 96 N HA 0.360 5.100 4.740 -0.001 0.000 0.252 96 N C -1.068 174.494 175.510 0.086 0.000 1.589 96 N CA -0.050 53.101 53.050 0.170 0.000 0.828 96 N CB 0.425 39.042 38.487 0.216 0.000 1.403 96 N HN 0.658 nan 8.380 nan 0.000 0.518 97 c N -0.201 118.423 118.600 0.039 0.000 3.175 97 c HA 0.452 5.021 4.570 -0.001 0.000 0.375 97 c C -0.923 173.134 174.090 -0.056 0.000 2.777 97 c CA -0.583 55.667 56.329 -0.131 0.000 1.221 97 c CB -0.085 42.159 42.510 -0.444 0.000 3.182 97 c HN 0.422 nan 8.230 nan 0.000 0.440 98 Y N 3.411 123.549 120.300 -0.270 0.000 2.717 98 Y HA 0.246 4.795 4.550 -0.001 0.000 0.330 98 Y C -1.612 174.410 175.900 0.203 0.000 1.217 98 Y CA -0.195 57.902 58.100 -0.006 0.000 1.506 98 Y CB 0.631 39.089 38.460 -0.002 0.000 1.268 98 Y HN 0.412 nan 8.280 nan 0.000 0.561 99 P HA 0.004 nan 4.420 nan 0.000 0.271 99 P C -1.595 175.913 177.300 0.347 0.000 1.233 99 P CA 0.572 63.770 63.100 0.162 0.000 0.764 99 P CB -0.007 31.676 31.700 -0.029 0.000 0.825 100 Y N 1.169 121.569 120.300 0.166 0.000 2.633 100 Y HA 0.779 5.329 4.550 -0.001 0.000 0.339 100 Y C -0.726 175.199 175.900 0.042 0.000 1.045 100 Y CA -1.394 56.772 58.100 0.110 0.000 1.098 100 Y CB 1.573 40.047 38.460 0.023 0.000 1.296 100 Y HN 0.307 nan 8.280 nan 0.000 0.494 101 D N 0.017 120.456 120.400 0.064 0.000 2.645 101 D HA 0.467 5.107 4.640 -0.001 0.000 0.228 101 D C -1.774 174.568 176.300 0.071 0.000 1.148 101 D CA -0.639 53.323 54.000 -0.064 0.000 0.860 101 D CB 2.429 43.191 40.800 -0.063 0.000 1.548 101 D HN 0.532 nan 8.370 nan 0.000 0.460 102 V N 1.836 121.797 119.914 0.079 0.000 2.350 102 V HA 0.339 4.459 4.120 -0.001 0.000 0.285 102 V C -2.337 173.743 176.094 -0.022 0.000 1.014 102 V CA -1.486 60.837 62.300 0.038 0.000 0.831 102 V CB 1.281 33.210 31.823 0.176 0.000 1.000 102 V HN 0.466 nan 8.190 nan 0.000 0.433 103 P HA 0.155 nan 4.420 nan 0.000 0.267 103 P C 0.135 177.417 177.300 -0.030 0.000 1.209 103 P CA 0.323 63.364 63.100 -0.098 0.000 0.763 103 P CB 0.235 31.838 31.700 -0.162 0.000 0.816 104 D N 2.011 122.433 120.400 0.036 0.000 2.697 104 D HA -0.271 4.368 4.640 -0.001 0.000 0.238 104 D C 0.385 176.742 176.300 0.095 0.000 1.152 104 D CA 0.490 54.540 54.000 0.083 0.000 0.666 104 D CB -1.385 39.486 40.800 0.118 0.000 1.037 104 D HN 0.446 nan 8.370 nan 0.000 0.423 105 Y N 0.270 120.542 120.300 -0.047 0.000 2.151 105 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 105 Y C 2.220 178.065 175.900 -0.091 0.000 1.166 105 Y CA 2.884 60.939 58.100 -0.075 0.000 1.163 105 Y CB -0.517 37.896 38.460 -0.077 0.000 0.974 105 Y HN 0.273 nan 8.280 nan 0.000 0.511 106 A N -1.152 121.755 122.820 0.146 0.000 1.972 106 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 106 A C 2.378 179.925 177.584 -0.062 0.000 1.169 106 A CA 1.943 54.013 52.037 0.056 0.000 0.635 106 A CB -0.937 18.108 19.000 0.074 0.000 0.810 106 A HN 0.494 nan 8.150 nan 0.000 0.446 107 S N -0.606 115.066 115.700 -0.048 0.000 2.395 107 S HA 0.055 4.525 4.470 -0.001 0.000 0.225 107 S C 1.814 176.240 174.600 -0.291 0.000 1.027 107 S CA 0.669 58.815 58.200 -0.091 0.000 0.965 107 S CB -0.299 62.930 63.200 0.048 0.000 0.812 107 S HN 0.520 nan 8.310 nan 0.000 0.482 108 L N 1.548 122.539 121.223 -0.388 0.000 2.017 108 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 108 L C 2.733 179.271 176.870 -0.554 0.000 1.073 108 L CA 1.471 55.922 54.840 -0.647 0.000 0.745 108 L CB -0.347 41.363 42.059 -0.583 0.000 0.894 108 L HN 0.279 nan 8.230 nan 0.000 0.432 109 R N -0.824 119.350 120.500 -0.544 0.000 2.117 109 R HA -0.223 4.117 4.340 -0.001 0.000 0.243 109 R C 2.502 178.607 176.300 -0.324 0.000 1.143 109 R CA 1.917 57.727 56.100 -0.483 0.000 0.968 109 R CB -0.200 29.826 30.300 -0.458 0.000 0.863 109 R HN 0.331 nan 8.270 nan 0.000 0.444 110 S N 0.432 115.979 115.700 -0.256 0.000 2.345 110 S HA -0.116 4.354 4.470 -0.001 0.000 0.220 110 S C 1.958 176.448 174.600 -0.183 0.000 1.031 110 S CA 1.364 59.461 58.200 -0.172 0.000 0.996 110 S CB -0.202 62.926 63.200 -0.120 0.000 0.882 110 S HN 0.418 nan 8.310 nan 0.000 0.445 111 L N 0.411 121.470 121.223 -0.273 0.000 2.313 111 L HA 0.264 4.603 4.340 -0.001 0.000 0.214 111 L C 2.136 178.869 176.870 -0.229 0.000 1.119 111 L CA 0.989 55.677 54.840 -0.254 0.000 0.809 111 L CB -0.865 40.973 42.059 -0.368 0.000 0.933 111 L HN 0.138 nan 8.230 nan 0.000 0.449 112 V N 1.013 120.761 119.914 -0.276 0.000 2.283 112 V HA -0.182 3.937 4.120 -0.001 0.000 0.243 112 V C 3.069 179.176 176.094 0.020 0.000 1.039 112 V CA 1.732 63.921 62.300 -0.184 0.000 1.016 112 V CB -1.129 30.515 31.823 -0.300 0.000 0.650 112 V HN 0.587 nan 8.190 nan 0.000 0.449 113 A N -0.895 121.922 122.820 -0.004 0.000 1.986 113 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 113 A C 2.505 180.233 177.584 0.240 0.000 1.171 113 A CA 2.430 54.576 52.037 0.181 0.000 0.640 113 A CB -0.668 18.326 19.000 -0.010 0.000 0.811 113 A HN 0.470 nan 8.150 nan 0.000 0.451 114 S N -0.622 115.112 115.700 0.056 0.000 2.446 114 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 114 S C 2.170 176.743 174.600 -0.045 0.000 1.016 114 S CA 1.427 59.638 58.200 0.018 0.000 0.943 114 S CB -0.340 62.849 63.200 -0.018 0.000 0.786 114 S HN 0.862 nan 8.310 nan 0.000 0.508 115 S N 0.021 115.668 115.700 -0.089 0.000 2.478 115 S HA 0.284 4.753 4.470 -0.001 0.000 0.222 115 S C 1.494 175.906 174.600 -0.313 0.000 1.008 115 S CA 0.887 58.999 58.200 -0.148 0.000 0.928 115 S CB -0.396 62.735 63.200 -0.115 0.000 0.781 115 S HN 1.025 nan 8.310 nan 0.000 0.518 116 G N 0.433 108.922 108.800 -0.518 0.000 2.198 116 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.257 116 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.257 116 G C 0.028 174.112 174.900 -1.360 0.000 1.042 116 G CA 0.446 44.713 45.100 -1.388 0.000 0.791 116 G HN 1.103 nan 8.290 nan 0.000 0.502 117 T N -1.522 112.527 114.554 -0.842 0.000 2.982 117 T HA 0.531 4.881 4.350 -0.001 0.000 0.321 117 T C -0.270 174.422 174.700 -0.013 0.000 1.229 117 T CA -0.480 61.399 62.100 -0.367 0.000 1.044 117 T CB 1.258 70.006 68.868 -0.200 0.000 1.184 117 T HN 0.543 nan 8.240 nan 0.000 0.477 118 L N 3.204 124.556 121.223 0.216 0.000 3.014 118 L HA 0.483 4.823 4.340 -0.001 0.000 0.263 118 L C 0.563 177.680 176.870 0.412 0.000 1.207 118 L CA 0.167 55.251 54.840 0.406 0.000 1.017 118 L CB -0.015 42.315 42.059 0.452 0.000 1.360 118 L HN 0.717 nan 8.230 nan 0.000 0.560 119 E N 0.183 120.520 120.200 0.228 0.000 2.493 119 E HA 0.015 4.365 4.350 -0.001 0.000 0.255 119 E C -0.864 175.778 176.600 0.069 0.000 0.999 119 E CA 0.416 56.883 56.400 0.112 0.000 0.934 119 E CB 0.432 30.137 29.700 0.008 0.000 0.940 119 E HN 0.063 nan 8.360 nan 0.000 0.473 120 F N 4.309 124.128 119.950 -0.219 0.000 2.522 120 F HA 0.419 4.946 4.527 -0.001 0.000 0.324 120 F C -1.000 174.545 175.800 -0.426 0.000 1.077 120 F CA -1.181 56.526 58.000 -0.487 0.000 0.944 120 F CB 0.937 39.604 39.000 -0.555 0.000 1.175 120 F HN 0.219 nan 8.300 nan 0.000 0.468 121 I N 4.181 123.980 120.570 -1.286 0.000 2.410 121 I HA 0.207 4.377 4.170 -0.001 0.000 0.286 121 I C -0.129 175.391 176.117 -0.995 0.000 1.009 121 I CA -0.563 60.156 61.300 -0.968 0.000 1.111 121 I CB 1.192 38.489 38.000 -1.172 0.000 1.262 121 I HN 0.497 nan 8.210 nan 0.000 0.443 122 T N 6.505 120.802 114.554 -0.429 0.000 2.851 122 T HA 0.267 4.617 4.350 -0.001 0.000 0.298 122 T C 0.283 174.934 174.700 -0.081 0.000 0.977 122 T CA -0.219 61.786 62.100 -0.158 0.000 1.126 122 T CB 0.853 69.764 68.868 0.073 0.000 0.916 122 T HN 0.432 nan 8.240 nan 0.000 0.529 123 E N 0.899 121.132 120.200 0.054 0.000 2.221 123 E HA 0.472 4.822 4.350 -0.001 0.000 0.268 123 E C 0.336 176.941 176.600 0.009 0.000 0.933 123 E CA -1.003 55.404 56.400 0.012 0.000 0.809 123 E CB 1.491 31.181 29.700 -0.016 0.000 1.190 123 E HN 0.688 nan 8.360 nan 0.000 0.406 124 G N 2.261 110.988 108.800 -0.121 0.000 3.101 124 G HA2 0.177 4.137 3.960 -0.001 0.000 0.272 124 G HA3 0.177 4.137 3.960 -0.001 0.000 0.272 124 G C -0.546 174.228 174.900 -0.210 0.000 0.801 124 G CA -0.211 44.834 45.100 -0.093 0.000 1.978 124 G HN 0.235 nan 8.290 nan 0.000 0.591 125 F N 0.899 120.811 119.950 -0.064 0.000 2.471 125 F HA 0.280 4.806 4.527 -0.001 0.000 0.353 125 F C 1.125 176.619 175.800 -0.511 0.000 1.113 125 F CA 0.345 58.152 58.000 -0.322 0.000 1.262 125 F CB 1.541 40.415 39.000 -0.211 0.000 1.146 125 F HN 0.025 nan 8.300 nan 0.000 0.578 126 T N 3.302 117.547 114.554 -0.515 0.000 2.842 126 T HA 0.204 4.554 4.350 -0.001 0.000 0.308 126 T C -1.115 173.269 174.700 -0.526 0.000 1.041 126 T CA -0.463 61.405 62.100 -0.385 0.000 0.964 126 T CB 0.031 68.772 68.868 -0.212 0.000 0.972 126 T HN 0.370 nan 8.240 nan 0.000 0.460 127 W N 3.473 124.804 121.300 0.052 0.000 2.317 127 W HA 0.391 5.050 4.660 -0.001 0.000 0.327 127 W C 0.820 177.320 176.519 -0.033 0.000 1.036 127 W CA -0.958 56.388 57.345 0.002 0.000 1.419 127 W CB 0.374 29.829 29.460 -0.008 0.000 1.253 127 W HN 0.518 nan 8.180 nan 0.000 0.392 128 T N -0.010 114.589 114.554 0.075 0.000 2.767 128 T HA 0.584 4.934 4.350 -0.001 0.000 0.288 128 T C 0.902 175.605 174.700 0.005 0.000 0.963 128 T CA 0.111 62.228 62.100 0.029 0.000 1.019 128 T CB 1.506 70.370 68.868 -0.006 0.000 0.923 128 T HN 1.101 nan 8.240 nan 0.000 0.468 129 G N 1.688 110.483 108.800 -0.009 0.000 2.144 129 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.218 129 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.218 129 G C -0.040 174.801 174.900 -0.099 0.000 0.988 129 G CA 0.006 45.081 45.100 -0.042 0.000 0.659 129 G HN 1.853 nan 8.290 nan 0.000 0.522 130 V N -3.508 116.348 119.914 -0.097 0.000 3.160 130 V HA 0.946 5.066 4.120 -0.001 0.000 0.310 130 V C 0.064 176.127 176.094 -0.052 0.000 1.181 130 V CA -0.516 61.692 62.300 -0.154 0.000 1.047 130 V CB 1.714 33.333 31.823 -0.340 0.000 1.068 130 V HN 0.397 nan 8.190 nan 0.000 0.441 131 T N 2.115 116.641 114.554 -0.047 0.000 2.749 131 T HA 0.466 4.815 4.350 -0.001 0.000 0.287 131 T C -0.192 174.472 174.700 -0.060 0.000 0.970 131 T CA -0.137 61.935 62.100 -0.047 0.000 0.980 131 T CB 1.018 69.841 68.868 -0.075 0.000 0.924 131 T HN 0.785 nan 8.240 nan 0.000 0.456 132 Q N 1.760 121.546 119.800 -0.023 0.000 2.316 132 Q HA 0.263 4.603 4.340 -0.001 0.000 0.215 132 Q C 0.192 176.162 176.000 -0.050 0.000 1.020 132 Q CA -0.736 55.055 55.803 -0.019 0.000 0.970 132 Q CB 0.378 29.157 28.738 0.069 0.000 1.187 132 Q HN 0.604 nan 8.270 nan 0.000 0.546 133 N N -1.119 117.564 118.700 -0.030 0.000 2.725 133 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 133 N C -0.444 175.010 175.510 -0.092 0.000 1.103 133 N CA 0.923 53.963 53.050 -0.017 0.000 0.707 133 N CB -1.818 36.680 38.487 0.018 0.000 1.043 133 N HN 0.717 nan 8.380 nan 0.000 0.553 134 G N -1.181 107.487 108.800 -0.220 0.000 2.554 134 G HA2 0.500 4.459 3.960 -0.001 0.000 0.238 134 G HA3 0.500 4.459 3.960 -0.001 0.000 0.238 134 G C 0.702 175.445 174.900 -0.262 0.000 1.259 134 G CA 0.364 45.202 45.100 -0.438 0.000 0.843 134 G HN 0.506 nan 8.290 nan 0.000 0.582 135 G N -1.387 107.297 108.800 -0.192 0.000 2.721 135 G HA2 0.681 4.641 3.960 -0.001 0.000 0.296 135 G HA3 0.681 4.641 3.960 -0.001 0.000 0.296 135 G C -1.115 173.922 174.900 0.228 0.000 1.383 135 G CA 0.351 45.538 45.100 0.145 0.000 0.788 135 G HN 1.284 nan 8.290 nan 0.000 0.500 136 S N -1.744 114.179 115.700 0.372 0.000 2.607 136 S HA 0.393 4.863 4.470 -0.001 0.000 0.273 136 S C 0.348 175.078 174.600 0.216 0.000 1.148 136 S CA -0.496 57.926 58.200 0.370 0.000 0.833 136 S CB 1.839 65.461 63.200 0.703 0.000 1.130 136 S HN 0.517 nan 8.310 nan 0.000 0.470 137 N N 1.161 119.950 118.700 0.148 0.000 2.459 137 N HA 0.178 4.918 4.740 -0.001 0.000 0.181 137 N C 1.242 176.781 175.510 0.049 0.000 1.046 137 N CA 1.115 54.212 53.050 0.077 0.000 0.904 137 N CB -0.017 38.499 38.487 0.049 0.000 0.964 137 N HN 0.634 nan 8.380 nan 0.000 0.444 138 A N -1.391 121.454 122.820 0.042 0.000 2.275 138 A HA 0.186 4.505 4.320 -0.001 0.000 0.212 138 A C 0.621 178.207 177.584 0.003 0.000 1.201 138 A CA -0.029 51.996 52.037 -0.021 0.000 0.843 138 A CB -0.206 18.714 19.000 -0.132 0.000 0.873 138 A HN 0.375 nan 8.150 nan 0.000 0.492 139 c N 0.818 119.445 118.600 0.044 0.000 3.414 139 c HA 0.515 5.085 4.570 -0.001 0.000 0.208 139 c C -0.236 173.874 174.090 0.034 0.000 1.422 139 c CA -0.950 55.375 56.329 -0.007 0.000 1.437 139 c CB -1.545 40.915 42.510 -0.083 0.000 1.850 139 c HN 0.311 nan 8.230 nan 0.000 0.481 140 K N 2.415 122.838 120.400 0.039 0.000 2.378 140 K HA 0.208 4.528 4.320 -0.001 0.000 0.288 140 K C 0.291 176.920 176.600 0.048 0.000 1.057 140 K CA 0.435 56.751 56.287 0.048 0.000 0.971 140 K CB 0.072 32.597 32.500 0.043 0.000 0.975 140 K HN 0.662 nan 8.250 nan 0.000 0.475 141 R N 3.348 123.879 120.500 0.050 0.000 2.204 141 R HA 0.345 4.684 4.340 -0.001 0.000 0.341 141 R C 0.397 176.725 176.300 0.047 0.000 1.035 141 R CA 0.601 56.731 56.100 0.049 0.000 0.887 141 R CB 0.216 30.546 30.300 0.051 0.000 1.114 141 R HN 0.857 nan 8.270 nan 0.000 0.473 142 G N 5.202 114.030 108.800 0.046 0.000 2.550 142 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.277 142 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.277 142 G C -2.000 172.921 174.900 0.036 0.000 1.190 142 G CA -0.104 45.020 45.100 0.040 0.000 0.971 142 G HN 0.620 nan 8.290 nan 0.000 0.559 143 P HA 0.532 nan 4.420 nan 0.000 0.205 143 P C -0.032 177.285 177.300 0.029 0.000 1.858 143 P CA 0.970 64.087 63.100 0.028 0.000 0.998 143 P CB 0.434 32.148 31.700 0.023 0.000 1.875 144 G N -0.526 108.295 108.800 0.034 0.000 2.702 144 G HA2 0.349 4.309 3.960 -0.001 0.000 0.296 144 G HA3 0.349 4.309 3.960 -0.001 0.000 0.296 144 G C -1.242 173.686 174.900 0.047 0.000 1.463 144 G CA -0.411 44.711 45.100 0.036 0.000 0.890 144 G HN 0.004 nan 8.290 nan 0.000 0.534 145 S N 1.080 116.810 115.700 0.048 0.000 2.481 145 S HA 0.547 5.017 4.470 -0.001 0.000 0.276 145 S C -0.192 174.462 174.600 0.090 0.000 1.247 145 S CA -0.179 58.063 58.200 0.069 0.000 1.053 145 S CB 1.599 64.835 63.200 0.060 0.000 0.925 145 S HN 0.723 nan 8.310 nan 0.000 0.491 146 D N 0.037 120.511 120.400 0.123 0.000 3.076 146 D HA 0.706 5.345 4.640 -0.001 0.000 0.301 146 D C -1.168 175.296 176.300 0.273 0.000 1.260 146 D CA -0.416 53.679 54.000 0.157 0.000 1.027 146 D CB 0.865 41.728 40.800 0.105 0.000 1.370 146 D HN 0.335 nan 8.370 nan 0.000 0.602 147 F N -0.655 119.305 119.950 0.016 0.000 2.950 147 F HA 0.526 5.052 4.527 -0.001 0.000 0.327 147 F C -0.919 174.806 175.800 -0.125 0.000 1.197 147 F CA -1.124 56.847 58.000 -0.048 0.000 0.954 147 F CB 0.722 39.798 39.000 0.127 0.000 1.442 147 F HN 0.198 nan 8.300 nan 0.000 0.509 148 F N 2.012 121.785 119.950 -0.295 0.000 2.578 148 F HA 0.113 4.640 4.527 -0.001 0.000 0.381 148 F C 1.706 177.509 175.800 0.005 0.000 1.069 148 F CA 0.745 58.623 58.000 -0.203 0.000 1.231 148 F CB 0.469 39.244 39.000 -0.375 0.000 1.086 148 F HN 0.446 nan 8.300 nan 0.000 0.564 149 S N 1.752 117.532 115.700 0.133 0.000 2.419 149 S HA -0.214 4.255 4.470 -0.001 0.000 0.235 149 S C 1.709 176.322 174.600 0.022 0.000 1.019 149 S CA 0.924 59.172 58.200 0.080 0.000 0.982 149 S CB -0.220 62.996 63.200 0.027 0.000 0.789 149 S HN 0.630 nan 8.310 nan 0.000 0.490 150 R N 0.279 120.761 120.500 -0.030 0.000 2.334 150 R HA 0.514 4.854 4.340 -0.001 0.000 0.216 150 R C -0.170 176.157 176.300 0.044 0.000 0.905 150 R CA 0.059 56.038 56.100 -0.203 0.000 1.064 150 R CB -0.022 30.044 30.300 -0.390 0.000 1.046 150 R HN 0.425 nan 8.270 nan 0.000 0.508 151 L N -0.797 120.540 121.223 0.190 0.000 2.319 151 L HA 0.437 4.776 4.340 -0.001 0.000 0.267 151 L C -0.522 176.541 176.870 0.322 0.000 1.011 151 L CA -0.883 54.118 54.840 0.267 0.000 0.818 151 L CB 2.214 44.453 42.059 0.300 0.000 1.316 151 L HN 0.030 nan 8.230 nan 0.000 0.432 152 N N 0.720 119.543 118.700 0.204 0.000 2.531 152 N HA 0.169 4.909 4.740 -0.001 0.000 0.268 152 N C -1.264 174.250 175.510 0.007 0.000 1.023 152 N CA -0.656 52.457 53.050 0.105 0.000 0.896 152 N CB 1.069 39.589 38.487 0.055 0.000 1.233 152 N HN 0.441 nan 8.380 nan 0.000 0.512 153 W N 5.626 126.721 121.300 -0.341 0.000 2.253 153 W HA 0.336 4.995 4.660 -0.001 0.000 0.322 153 W C -1.521 174.822 176.519 -0.293 0.000 1.342 153 W CA -0.403 56.659 57.345 -0.471 0.000 1.218 153 W CB 0.396 29.285 29.460 -0.951 0.000 1.205 153 W HN 0.321 nan 8.180 nan 0.000 0.551 154 L N 5.941 127.305 121.223 0.234 0.000 2.362 154 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 154 L C 0.603 177.657 176.870 0.306 0.000 0.998 154 L CA -0.450 54.441 54.840 0.086 0.000 0.820 154 L CB 1.877 43.914 42.059 -0.037 0.000 1.270 154 L HN 0.514 nan 8.230 nan 0.000 0.415 155 T N -0.855 113.779 114.554 0.134 0.000 2.724 155 T HA 0.607 4.956 4.350 -0.001 0.000 0.274 155 T C -0.379 174.497 174.700 0.293 0.000 0.984 155 T CA -1.126 61.080 62.100 0.175 0.000 1.024 155 T CB 1.192 69.922 68.868 -0.229 0.000 1.320 155 T HN 0.479 nan 8.240 nan 0.000 0.555 156 K N 0.168 120.713 120.400 0.240 0.000 2.295 156 K HA 0.503 4.823 4.320 -0.001 0.000 0.270 156 K C -0.156 176.473 176.600 0.048 0.000 1.011 156 K CA -0.531 55.884 56.287 0.213 0.000 0.953 156 K CB 0.733 33.320 32.500 0.144 0.000 0.956 156 K HN 0.413 nan 8.250 nan 0.000 0.477 157 S N 1.614 117.329 115.700 0.025 0.000 2.457 157 S HA 0.451 4.920 4.470 -0.001 0.000 0.289 157 S C 0.911 175.515 174.600 0.006 0.000 1.163 157 S CA 0.392 58.590 58.200 -0.003 0.000 1.078 157 S CB 0.213 63.405 63.200 -0.013 0.000 0.987 157 S HN 0.987 nan 8.310 nan 0.000 0.482 158 G N 4.460 113.257 108.800 -0.004 0.000 3.434 158 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.343 158 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.343 158 G C 1.227 176.130 174.900 0.006 0.000 1.240 158 G CA 1.525 46.624 45.100 -0.002 0.000 0.996 158 G HN 1.632 nan 8.290 nan 0.000 0.650 159 S N -1.061 114.649 115.700 0.017 0.000 2.524 159 S HA 0.482 4.952 4.470 -0.001 0.000 0.222 159 S C 0.802 175.430 174.600 0.047 0.000 1.040 159 S CA 1.301 59.515 58.200 0.024 0.000 0.915 159 S CB 0.513 63.725 63.200 0.021 0.000 0.831 159 S HN 1.870 nan 8.310 nan 0.000 0.492 160 T N -0.952 113.639 114.554 0.062 0.000 2.865 160 T HA 0.642 4.991 4.350 -0.001 0.000 0.294 160 T C -1.852 172.943 174.700 0.158 0.000 1.119 160 T CA -0.676 61.487 62.100 0.105 0.000 1.007 160 T CB 1.623 70.538 68.868 0.078 0.000 1.225 160 T HN 0.159 nan 8.240 nan 0.000 0.515 161 Y N 2.725 123.054 120.300 0.048 0.000 2.332 161 Y HA 0.512 5.062 4.550 -0.001 0.000 0.326 161 Y C -2.550 173.387 175.900 0.061 0.000 0.978 161 Y CA -2.089 56.052 58.100 0.068 0.000 1.205 161 Y CB 1.696 40.219 38.460 0.105 0.000 1.131 161 Y HN 0.556 nan 8.280 nan 0.000 0.462 162 P HA 0.145 nan 4.420 nan 0.000 0.279 162 P C -0.881 176.476 177.300 0.096 0.000 1.282 162 P CA -0.309 62.824 63.100 0.055 0.000 0.788 162 P CB 1.536 33.232 31.700 -0.006 0.000 1.139 163 V N 1.652 121.612 119.914 0.076 0.000 2.356 163 V HA 0.025 4.145 4.120 -0.001 0.000 0.258 163 V C 0.600 176.732 176.094 0.064 0.000 1.065 163 V CA -0.402 61.948 62.300 0.083 0.000 0.935 163 V CB -0.253 31.604 31.823 0.057 0.000 1.061 163 V HN 0.319 nan 8.190 nan 0.000 0.484 164 L N 5.255 126.530 121.223 0.088 0.000 2.513 164 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 164 L C 0.398 177.323 176.870 0.091 0.000 1.187 164 L CA 0.692 55.602 54.840 0.118 0.000 0.895 164 L CB -0.070 42.110 42.059 0.202 0.000 1.147 164 L HN 0.738 nan 8.230 nan 0.000 0.483 165 N N 2.942 121.676 118.700 0.058 0.000 2.607 165 N HA 0.514 5.253 4.740 -0.001 0.000 0.271 165 N C -1.278 174.226 175.510 -0.011 0.000 1.142 165 N CA -0.507 52.555 53.050 0.019 0.000 0.810 165 N CB 1.074 39.561 38.487 0.000 0.000 1.306 165 N HN 0.272 nan 8.380 nan 0.000 0.536 166 V N -0.305 119.601 119.914 -0.013 0.000 2.960 166 V HA 0.861 4.981 4.120 -0.001 0.000 0.315 166 V C -0.088 175.981 176.094 -0.042 0.000 1.087 166 V CA -0.571 61.684 62.300 -0.075 0.000 0.982 166 V CB 1.526 33.228 31.823 -0.202 0.000 1.039 166 V HN 0.441 nan 8.190 nan 0.000 0.437 167 T N 2.742 117.254 114.554 -0.070 0.000 2.906 167 T HA 0.776 5.125 4.350 -0.001 0.000 0.295 167 T C -1.171 173.463 174.700 -0.110 0.000 1.061 167 T CA -0.466 61.594 62.100 -0.067 0.000 1.000 167 T CB 1.565 70.388 68.868 -0.073 0.000 1.103 167 T HN 1.157 nan 8.240 nan 0.000 0.486 168 M N 5.827 125.366 119.600 -0.101 0.000 2.213 168 M HA 0.432 4.911 4.480 -0.001 0.000 0.243 168 M C -2.756 173.497 176.300 -0.079 0.000 0.979 168 M CA -1.625 53.584 55.300 -0.151 0.000 1.037 168 M CB 1.913 34.384 32.600 -0.215 0.000 2.200 168 M HN 0.282 nan 8.290 nan 0.000 0.465 169 P HA 0.159 nan 4.420 nan 0.000 0.272 169 P C -0.989 176.272 177.300 -0.065 0.000 1.223 169 P CA -0.103 62.959 63.100 -0.065 0.000 0.784 169 P CB 0.640 32.295 31.700 -0.074 0.000 0.923 170 N N 2.197 120.853 118.700 -0.073 0.000 2.527 170 N HA 0.102 4.842 4.740 -0.001 0.000 0.236 170 N C -0.039 175.374 175.510 -0.161 0.000 0.999 170 N CA -0.110 52.857 53.050 -0.138 0.000 0.935 170 N CB -0.699 37.710 38.487 -0.130 0.000 1.132 170 N HN 0.302 nan 8.380 nan 0.000 0.511 171 N N 1.688 120.279 118.700 -0.182 0.000 2.205 171 N HA 0.069 4.809 4.740 -0.001 0.000 0.201 171 N C -0.713 174.674 175.510 -0.206 0.000 1.128 171 N CA -0.309 52.647 53.050 -0.156 0.000 0.867 171 N CB 0.645 39.065 38.487 -0.112 0.000 0.996 171 N HN 0.566 nan 8.380 nan 0.000 0.503 172 D N -0.415 119.773 120.400 -0.353 0.000 2.453 172 D HA 0.095 4.734 4.640 -0.001 0.000 0.282 172 D C 0.451 176.502 176.300 -0.416 0.000 1.222 172 D CA -0.175 53.535 54.000 -0.482 0.000 1.079 172 D CB 0.408 40.567 40.800 -1.069 0.000 1.128 172 D HN 0.253 nan 8.370 nan 0.000 0.568 173 N N -0.991 117.458 118.700 -0.419 0.000 2.433 173 N HA 0.225 4.965 4.740 -0.001 0.000 0.270 173 N C -1.265 174.213 175.510 -0.054 0.000 1.354 173 N CA -0.556 52.395 53.050 -0.165 0.000 0.889 173 N CB 0.113 38.576 38.487 -0.040 0.000 1.285 173 N HN 0.243 nan 8.380 nan 0.000 0.503 174 F N -2.037 117.892 119.950 -0.036 0.000 2.626 174 F HA 0.634 5.161 4.527 -0.001 0.000 0.311 174 F C -0.857 174.911 175.800 -0.052 0.000 1.088 174 F CA -1.633 56.349 58.000 -0.030 0.000 0.949 174 F CB 0.676 39.667 39.000 -0.016 0.000 1.322 174 F HN -0.282 nan 8.300 nan 0.000 0.461 175 D N 1.226 121.769 120.400 0.239 0.000 2.362 175 D HA 0.286 4.926 4.640 -0.001 0.000 0.242 175 D C -0.747 175.677 176.300 0.207 0.000 1.132 175 D CA -0.056 54.034 54.000 0.151 0.000 0.907 175 D CB 1.035 41.916 40.800 0.135 0.000 1.195 175 D HN 0.498 nan 8.370 nan 0.000 0.429 176 K N 1.040 121.479 120.400 0.064 0.000 2.323 176 K HA 0.372 4.691 4.320 -0.001 0.000 0.259 176 K C -0.813 175.822 176.600 0.058 0.000 0.947 176 K CA -1.024 55.227 56.287 -0.061 0.000 0.819 176 K CB 1.999 34.226 32.500 -0.455 0.000 1.109 176 K HN 0.171 nan 8.250 nan 0.000 0.429 177 L N 4.146 125.461 121.223 0.155 0.000 2.265 177 L HA 0.325 4.664 4.340 -0.001 0.000 0.288 177 L C -1.515 175.528 176.870 0.289 0.000 1.058 177 L CA -0.013 54.988 54.840 0.267 0.000 0.809 177 L CB 0.016 42.227 42.059 0.254 0.000 1.179 177 L HN 0.426 nan 8.230 nan 0.000 0.429 178 Y N 5.477 126.074 120.300 0.494 0.000 2.352 178 Y HA 0.563 5.112 4.550 -0.001 0.000 0.339 178 Y C 0.005 176.234 175.900 0.548 0.000 0.992 178 Y CA -0.467 57.962 58.100 0.547 0.000 1.100 178 Y CB 1.605 40.369 38.460 0.507 0.000 1.192 178 Y HN 0.431 nan 8.280 nan 0.000 0.458 179 I N 4.853 125.815 120.570 0.654 0.000 2.406 179 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 179 I C -0.856 175.502 176.117 0.400 0.000 0.999 179 I CA -0.576 60.954 61.300 0.383 0.000 1.124 179 I CB 0.874 39.017 38.000 0.238 0.000 1.289 179 I HN 0.688 nan 8.210 nan 0.000 0.441 180 W N 4.724 126.144 121.300 0.200 0.000 3.165 180 W HA 0.888 5.548 4.660 -0.001 0.000 0.351 180 W C -0.665 175.923 176.519 0.114 0.000 1.164 180 W CA -1.125 56.292 57.345 0.121 0.000 1.074 180 W CB 0.977 30.492 29.460 0.091 0.000 1.499 180 W HN 0.586 nan 8.180 nan 0.000 0.600 181 G N -0.021 109.046 108.800 0.444 0.000 2.619 181 G HA2 0.611 4.571 3.960 -0.001 0.000 0.305 181 G HA3 0.611 4.571 3.960 -0.001 0.000 0.305 181 G C -2.444 172.622 174.900 0.276 0.000 1.330 181 G CA -0.958 44.298 45.100 0.261 0.000 0.789 181 G HN 0.727 nan 8.290 nan 0.000 0.487 182 I N -0.460 120.181 120.570 0.119 0.000 2.802 182 I HA 0.475 4.644 4.170 -0.001 0.000 0.298 182 I C -1.127 174.886 176.117 -0.173 0.000 1.176 182 I CA -0.989 60.285 61.300 -0.043 0.000 1.025 182 I CB 2.457 40.418 38.000 -0.065 0.000 1.243 182 I HN 0.693 nan 8.210 nan 0.000 0.424 183 H N 6.412 125.292 119.070 -0.318 0.000 2.519 183 H HA 0.355 4.911 4.556 -0.001 0.000 0.316 183 H C -1.210 173.994 175.328 -0.207 0.000 1.065 183 H CA -0.600 55.297 56.048 -0.252 0.000 1.264 183 H CB 0.746 30.404 29.762 -0.173 0.000 1.413 183 H HN 0.548 nan 8.280 nan 0.000 0.465 184 H N 6.704 125.634 119.070 -0.234 0.000 2.690 184 H HA 0.210 4.766 4.556 -0.001 0.000 0.289 184 H C -2.346 172.766 175.328 -0.361 0.000 1.089 184 H CA -1.909 54.024 56.048 -0.191 0.000 1.299 184 H CB 1.200 30.924 29.762 -0.064 0.000 1.405 184 H HN 0.534 nan 8.280 nan 0.000 0.463 185 P HA 0.105 nan 4.420 nan 0.000 0.276 185 P C 0.683 178.007 177.300 0.039 0.000 1.244 185 P CA -0.279 62.781 63.100 -0.066 0.000 0.801 185 P CB 1.161 32.936 31.700 0.125 0.000 1.006 186 S N -0.822 114.925 115.700 0.079 0.000 2.377 186 S HA 0.003 4.473 4.470 -0.001 0.000 0.223 186 S C 0.906 175.554 174.600 0.081 0.000 1.030 186 S CA 1.296 59.545 58.200 0.082 0.000 0.970 186 S CB -0.485 62.777 63.200 0.102 0.000 0.830 186 S HN 0.748 nan 8.310 nan 0.000 0.473 187 T N -0.649 113.959 114.554 0.090 0.000 2.916 187 T HA 0.405 4.754 4.350 -0.001 0.000 0.292 187 T C 0.375 175.121 174.700 0.078 0.000 1.055 187 T CA -0.931 61.215 62.100 0.078 0.000 1.009 187 T CB 1.198 70.111 68.868 0.076 0.000 1.118 187 T HN -0.051 nan 8.240 nan 0.000 0.497 188 N N 0.529 119.268 118.700 0.065 0.000 2.223 188 N HA -0.149 4.590 4.740 -0.001 0.000 0.185 188 N C 1.567 177.112 175.510 0.059 0.000 1.016 188 N CA 1.147 54.234 53.050 0.062 0.000 0.863 188 N CB -0.153 38.364 38.487 0.049 0.000 0.983 188 N HN 0.575 nan 8.380 nan 0.000 0.429 189 Q N 1.235 121.067 119.800 0.054 0.000 2.096 189 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 189 Q C 1.931 177.959 176.000 0.046 0.000 0.982 189 Q CA 1.144 56.973 55.803 0.045 0.000 0.850 189 Q CB -0.293 28.471 28.738 0.043 0.000 0.901 189 Q HN 0.489 nan 8.270 nan 0.000 0.422 190 E N -0.298 119.944 120.200 0.069 0.000 2.110 190 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 190 E C 1.962 178.605 176.600 0.071 0.000 0.988 190 E CA 0.787 57.236 56.400 0.083 0.000 0.804 190 E CB 0.117 29.901 29.700 0.139 0.000 0.745 190 E HN 0.263 nan 8.360 nan 0.000 0.458 191 Q N 0.023 119.890 119.800 0.111 0.000 2.002 191 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 191 Q C 2.429 178.473 176.000 0.074 0.000 0.988 191 Q CA 2.506 58.407 55.803 0.164 0.000 0.843 191 Q CB -0.558 28.269 28.738 0.150 0.000 0.908 191 Q HN 0.510 nan 8.270 nan 0.000 0.420 192 T N -1.893 112.686 114.554 0.042 0.000 2.821 192 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 192 T C 2.174 176.853 174.700 -0.034 0.000 1.046 192 T CA 1.438 63.548 62.100 0.016 0.000 1.139 192 T CB -0.321 68.562 68.868 0.025 0.000 0.871 192 T HN 0.077 nan 8.240 nan 0.000 0.454 193 S N 1.933 117.604 115.700 -0.049 0.000 2.365 193 S HA 0.007 4.477 4.470 -0.001 0.000 0.225 193 S C 1.971 176.465 174.600 -0.176 0.000 1.039 193 S CA 1.467 59.617 58.200 -0.082 0.000 1.033 193 S CB -0.534 62.626 63.200 -0.066 0.000 0.887 193 S HN 0.450 nan 8.310 nan 0.000 0.447 194 L N -1.278 119.742 121.223 -0.338 0.000 2.127 194 L HA 0.057 4.397 4.340 -0.001 0.000 0.203 194 L C 1.432 177.890 176.870 -0.687 0.000 1.080 194 L CA 1.069 55.504 54.840 -0.674 0.000 0.768 194 L CB -0.246 41.086 42.059 -1.213 0.000 0.924 194 L HN 0.339 nan 8.230 nan 0.000 0.444 195 Y N -2.480 117.762 120.300 -0.095 0.000 2.500 195 Y HA 0.313 4.862 4.550 -0.001 0.000 0.246 195 Y C 1.469 177.276 175.900 -0.155 0.000 1.146 195 Y CA -0.553 57.368 58.100 -0.298 0.000 1.230 195 Y CB 0.130 38.346 38.460 -0.407 0.000 1.214 195 Y HN -0.219 nan 8.280 nan 0.000 0.526 196 V N -1.661 118.268 119.914 0.026 0.000 0.595 196 V HA -0.486 3.634 4.120 -0.001 0.000 0.092 196 V C 0.748 176.875 176.094 0.054 0.000 1.786 196 V CA 1.950 64.279 62.300 0.049 0.000 3.384 196 V CB -1.274 30.601 31.823 0.086 0.000 0.670 196 V HN 0.352 nan 8.190 nan 0.000 0.691 197 Q N 0.009 119.844 119.800 0.058 0.000 2.310 197 Q HA 0.456 4.795 4.340 -0.001 0.000 0.315 197 Q C 0.999 177.028 176.000 0.049 0.000 1.081 197 Q CA 0.993 56.825 55.803 0.048 0.000 0.981 197 Q CB 0.445 29.203 28.738 0.035 0.000 1.184 197 Q HN 0.763 nan 8.270 nan 0.000 0.389 198 A N 2.010 124.856 122.820 0.043 0.000 2.168 198 A HA 0.038 4.357 4.320 -0.001 0.000 0.215 198 A C 0.692 178.303 177.584 0.044 0.000 1.152 198 A CA 0.844 52.909 52.037 0.046 0.000 0.716 198 A CB 0.414 19.436 19.000 0.038 0.000 0.794 198 A HN 0.414 nan 8.150 nan 0.000 0.465 199 S N -0.977 114.741 115.700 0.030 0.000 2.776 199 S HA 0.545 5.015 4.470 -0.001 0.000 0.284 199 S C 0.217 174.813 174.600 -0.007 0.000 1.160 199 S CA -0.136 58.075 58.200 0.018 0.000 1.051 199 S CB 0.536 63.747 63.200 0.018 0.000 1.037 199 S HN 0.639 nan 8.310 nan 0.000 0.485 200 G N 2.368 111.144 108.800 -0.040 0.000 2.563 200 G HA2 0.688 4.647 3.960 -0.001 0.000 0.283 200 G HA3 0.688 4.647 3.960 -0.001 0.000 0.283 200 G C -0.587 174.267 174.900 -0.076 0.000 1.309 200 G CA -0.567 44.473 45.100 -0.101 0.000 1.022 200 G HN 0.767 nan 8.290 nan 0.000 0.501 201 R N -1.621 118.825 120.500 -0.090 0.000 2.579 201 R HA 0.431 4.770 4.340 -0.001 0.000 0.260 201 R C -2.284 173.963 176.300 -0.089 0.000 1.103 201 R CA -0.496 55.562 56.100 -0.069 0.000 0.942 201 R CB 1.821 32.096 30.300 -0.043 0.000 1.251 201 R HN 0.431 nan 8.270 nan 0.000 0.450 202 V N 2.985 122.837 119.914 -0.104 0.000 2.487 202 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 202 V C -0.586 175.395 176.094 -0.189 0.000 1.028 202 V CA -0.531 61.678 62.300 -0.152 0.000 0.860 202 V CB 2.123 33.858 31.823 -0.147 0.000 0.991 202 V HN 0.818 nan 8.190 nan 0.000 0.427 203 T N 4.393 118.820 114.554 -0.212 0.000 2.809 203 T HA 0.634 4.983 4.350 -0.001 0.000 0.284 203 T C -0.604 173.910 174.700 -0.311 0.000 0.992 203 T CA -0.414 61.562 62.100 -0.207 0.000 0.957 203 T CB 1.643 70.438 68.868 -0.122 0.000 0.942 203 T HN 0.327 nan 8.240 nan 0.000 0.439 204 V N 3.775 123.460 119.914 -0.382 0.000 2.531 204 V HA 0.771 4.891 4.120 -0.001 0.000 0.301 204 V C -0.284 175.690 176.094 -0.200 0.000 1.034 204 V CA -0.665 61.370 62.300 -0.442 0.000 0.865 204 V CB 1.774 33.043 31.823 -0.924 0.000 0.995 204 V HN 1.091 nan 8.190 nan 0.000 0.424 205 S N 2.454 118.067 115.700 -0.145 0.000 2.618 205 S HA 0.924 5.394 4.470 -0.001 0.000 0.277 205 S C -0.389 174.181 174.600 -0.050 0.000 1.138 205 S CA -0.507 57.649 58.200 -0.072 0.000 0.844 205 S CB 2.388 65.548 63.200 -0.068 0.000 1.127 205 S HN 0.872 nan 8.310 nan 0.000 0.474 206 T N -1.502 113.040 114.554 -0.020 0.000 2.645 206 T HA 0.552 4.902 4.350 -0.001 0.000 0.273 206 T C 0.677 175.371 174.700 -0.010 0.000 0.960 206 T CA -1.043 61.053 62.100 -0.008 0.000 1.051 206 T CB 1.035 69.916 68.868 0.022 0.000 1.366 206 T HN 0.491 nan 8.240 nan 0.000 0.536 207 R N 0.353 120.850 120.500 -0.005 0.000 2.115 207 R HA 0.060 4.399 4.340 -0.001 0.000 0.226 207 R C 2.282 178.581 176.300 -0.002 0.000 1.100 207 R CA 1.022 57.118 56.100 -0.007 0.000 0.980 207 R CB -0.059 30.237 30.300 -0.006 0.000 0.875 207 R HN 0.552 nan 8.270 nan 0.000 0.445 208 R N 0.008 120.512 120.500 0.006 0.000 2.432 208 R HA 0.144 4.483 4.340 -0.001 0.000 0.260 208 R C -0.283 176.021 176.300 0.007 0.000 0.935 208 R CA 0.171 56.276 56.100 0.008 0.000 1.080 208 R CB 0.622 30.932 30.300 0.015 0.000 1.155 208 R HN 0.032 nan 8.270 nan 0.000 0.531 209 S N 0.030 115.732 115.700 0.004 0.000 2.643 209 S HA 0.463 4.933 4.470 -0.001 0.000 0.270 209 S C -1.393 173.202 174.600 -0.008 0.000 1.166 209 S CA -0.987 57.212 58.200 -0.000 0.000 0.815 209 S CB 1.850 65.052 63.200 0.003 0.000 1.139 209 S HN 0.343 nan 8.310 nan 0.000 0.472 210 Q N -0.311 119.482 119.800 -0.012 0.000 2.522 210 Q HA 0.727 5.067 4.340 -0.001 0.000 0.285 210 Q C -2.001 173.991 176.000 -0.015 0.000 0.982 210 Q CA -0.937 54.852 55.803 -0.024 0.000 0.805 210 Q CB 1.743 30.462 28.738 -0.031 0.000 1.457 210 Q HN 0.687 nan 8.270 nan 0.000 0.394 211 Q N 0.546 120.334 119.800 -0.019 0.000 2.271 211 Q HA 0.534 4.873 4.340 -0.001 0.000 0.268 211 Q C -1.578 174.395 176.000 -0.044 0.000 1.021 211 Q CA -0.440 55.365 55.803 0.004 0.000 0.802 211 Q CB 2.979 31.789 28.738 0.120 0.000 1.282 211 Q HN 0.683 nan 8.270 nan 0.000 0.431 212 T N 2.918 117.443 114.554 -0.048 0.000 2.809 212 T HA 0.604 4.953 4.350 -0.001 0.000 0.284 212 T C -0.815 173.846 174.700 -0.065 0.000 0.992 212 T CA -0.397 61.663 62.100 -0.068 0.000 0.957 212 T CB 0.514 69.350 68.868 -0.052 0.000 0.942 212 T HN 0.284 nan 8.240 nan 0.000 0.439 213 I N 4.246 124.764 120.570 -0.088 0.000 2.474 213 I HA 0.532 4.702 4.170 -0.001 0.000 0.294 213 I C -0.330 175.765 176.117 -0.037 0.000 1.005 213 I CA -0.989 60.263 61.300 -0.080 0.000 1.113 213 I CB 1.585 39.457 38.000 -0.212 0.000 1.289 213 I HN 0.560 nan 8.210 nan 0.000 0.436 214 I N 5.670 126.245 120.570 0.008 0.000 2.412 214 I HA 0.717 4.886 4.170 -0.001 0.000 0.296 214 I C -2.491 173.668 176.117 0.069 0.000 0.987 214 I CA -2.148 59.160 61.300 0.014 0.000 1.180 214 I CB 0.733 38.744 38.000 0.018 0.000 1.340 214 I HN 0.305 nan 8.210 nan 0.000 0.455 215 P HA 0.179 nan 4.420 nan 0.000 0.273 215 P C -1.279 176.183 177.300 0.269 0.000 1.250 215 P CA -0.363 62.820 63.100 0.138 0.000 0.793 215 P CB 0.442 32.131 31.700 -0.019 0.000 1.011 216 N N 0.125 119.113 118.700 0.481 0.000 2.504 216 N HA 0.389 5.128 4.740 -0.001 0.000 0.280 216 N C -0.651 174.913 175.510 0.090 0.000 1.052 216 N CA -0.546 52.584 53.050 0.133 0.000 0.887 216 N CB 1.107 39.538 38.487 -0.093 0.000 1.323 216 N HN 0.298 nan 8.380 nan 0.000 0.509 217 I N 1.943 122.554 120.570 0.069 0.000 2.395 217 I HA 0.611 4.781 4.170 -0.001 0.000 0.289 217 I C 0.917 177.056 176.117 0.036 0.000 1.023 217 I CA 0.017 61.353 61.300 0.060 0.000 1.350 217 I CB 1.038 39.077 38.000 0.064 0.000 1.409 217 I HN 0.619 nan 8.210 nan 0.000 0.507 218 G N 3.112 111.934 108.800 0.037 0.000 2.361 218 G HA2 0.203 4.162 3.960 -0.001 0.000 0.299 218 G HA3 0.203 4.162 3.960 -0.001 0.000 0.299 218 G C -1.432 173.491 174.900 0.039 0.000 1.544 218 G CA -0.815 44.303 45.100 0.030 0.000 0.860 218 G HN 0.439 nan 8.290 nan 0.000 0.610 219 S N 0.259 115.987 115.700 0.047 0.000 2.545 219 S HA 0.661 5.130 4.470 -0.001 0.000 0.275 219 S C 0.541 175.173 174.600 0.053 0.000 1.299 219 S CA -0.318 57.922 58.200 0.067 0.000 1.048 219 S CB 1.330 64.578 63.200 0.080 0.000 0.938 219 S HN 0.638 nan 8.310 nan 0.000 0.496 220 R N 1.490 122.027 120.500 0.063 0.000 2.943 220 R HA 0.560 4.899 4.340 -0.001 0.000 0.246 220 R C -2.818 173.534 176.300 0.086 0.000 1.201 220 R CA -2.131 53.998 56.100 0.048 0.000 1.056 220 R CB 0.070 30.386 30.300 0.025 0.000 1.243 220 R HN 0.331 nan 8.270 nan 0.000 0.498 221 P HA -0.084 nan 4.420 nan 0.000 0.268 221 P C -0.893 176.513 177.300 0.176 0.000 1.205 221 P CA -0.070 63.099 63.100 0.115 0.000 0.771 221 P CB 0.423 32.164 31.700 0.068 0.000 0.858 222 W N 5.475 126.766 121.300 -0.015 0.000 2.505 222 W HA 0.224 4.883 4.660 -0.001 0.000 0.332 222 W C -0.871 175.633 176.519 -0.025 0.000 1.434 222 W CA 0.573 57.908 57.345 -0.017 0.000 1.320 222 W CB 0.311 29.763 29.460 -0.012 0.000 1.363 222 W HN 0.099 nan 8.180 nan 0.000 0.565 223 V N 7.726 127.604 119.914 -0.061 0.000 2.623 223 V HA 0.453 4.572 4.120 -0.001 0.000 0.304 223 V C 0.335 176.304 176.094 -0.208 0.000 1.054 223 V CA -0.987 61.274 62.300 -0.066 0.000 0.882 223 V CB 1.569 33.367 31.823 -0.040 0.000 1.002 223 V HN 0.744 nan 8.190 nan 0.000 0.424 224 R N 4.607 125.018 120.500 -0.148 0.000 3.416 224 R HA -0.188 4.151 4.340 -0.001 0.000 0.263 224 R C 1.228 177.322 176.300 -0.344 0.000 1.053 224 R CA 1.011 57.008 56.100 -0.172 0.000 0.705 224 R CB -1.588 28.631 30.300 -0.135 0.000 1.124 224 R HN 2.251 nan 8.270 nan 0.000 0.444 225 G N -1.062 107.367 108.800 -0.619 0.000 2.179 225 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 225 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 225 G C 0.123 174.111 174.900 -1.521 0.000 0.977 225 G CA 0.479 44.960 45.100 -1.032 0.000 0.641 225 G HN 0.292 nan 8.290 nan 0.000 0.533 226 L N 0.197 120.788 121.223 -1.053 0.000 2.342 226 L HA 0.693 5.032 4.340 -0.001 0.000 0.271 226 L C 0.898 177.498 176.870 -0.450 0.000 1.008 226 L CA -0.602 53.819 54.840 -0.698 0.000 0.818 226 L CB 2.261 44.000 42.059 -0.533 0.000 1.296 226 L HN -0.001 nan 8.230 nan 0.000 0.427 227 S N -0.612 114.965 115.700 -0.205 0.000 2.629 227 S HA 0.192 4.662 4.470 -0.001 0.000 0.236 227 S C 0.243 174.858 174.600 0.026 0.000 1.010 227 S CA -0.404 57.793 58.200 -0.005 0.000 0.981 227 S CB 0.464 63.745 63.200 0.135 0.000 0.919 227 S HN 0.619 nan 8.310 nan 0.000 0.514 228 S N 2.122 117.840 115.700 0.030 0.000 2.707 228 S HA 0.666 5.136 4.470 -0.001 0.000 0.276 228 S C 0.023 174.725 174.600 0.169 0.000 1.179 228 S CA -0.850 57.417 58.200 0.113 0.000 0.992 228 S CB 0.794 64.141 63.200 0.245 0.000 1.030 228 S HN 0.177 nan 8.310 nan 0.000 0.554 229 R N 0.364 121.006 120.500 0.236 0.000 2.739 229 R HA 0.543 4.882 4.340 -0.001 0.000 0.271 229 R C -1.108 175.402 176.300 0.350 0.000 1.010 229 R CA -0.662 55.626 56.100 0.313 0.000 0.897 229 R CB 1.080 31.515 30.300 0.225 0.000 1.236 229 R HN 0.810 nan 8.270 nan 0.000 0.466 230 I N -1.926 118.853 120.570 0.348 0.000 2.530 230 I HA 0.611 4.781 4.170 -0.001 0.000 0.297 230 I C -0.275 175.960 176.117 0.196 0.000 1.011 230 I CA -0.530 60.884 61.300 0.189 0.000 1.107 230 I CB 2.369 40.424 38.000 0.092 0.000 1.285 230 I HN 0.200 nan 8.210 nan 0.000 0.436 231 S N 5.672 121.458 115.700 0.143 0.000 2.509 231 S HA 0.660 5.129 4.470 -0.001 0.000 0.297 231 S C -0.315 174.267 174.600 -0.031 0.000 1.118 231 S CA -0.518 57.748 58.200 0.110 0.000 1.074 231 S CB 1.492 64.838 63.200 0.245 0.000 1.038 231 S HN 0.499 nan 8.310 nan 0.000 0.498 232 I N 2.718 123.154 120.570 -0.223 0.000 2.392 232 I HA 0.468 4.637 4.170 -0.001 0.000 0.295 232 I C -1.079 174.664 176.117 -0.624 0.000 0.985 232 I CA -0.382 60.732 61.300 -0.310 0.000 1.221 232 I CB 0.924 38.768 38.000 -0.259 0.000 1.366 232 I HN 0.596 nan 8.210 nan 0.000 0.467 233 Y N 4.549 124.512 120.300 -0.563 0.000 2.634 233 Y HA 0.589 5.139 4.550 -0.001 0.000 0.340 233 Y C -0.832 174.662 175.900 -0.677 0.000 1.058 233 Y CA -0.702 56.934 58.100 -0.773 0.000 1.081 233 Y CB 1.881 39.415 38.460 -1.544 0.000 1.295 233 Y HN 0.458 nan 8.280 nan 0.000 0.487 234 W N -0.463 120.619 121.300 -0.362 0.000 3.127 234 W HA 0.749 5.408 4.660 -0.001 0.000 0.330 234 W C -2.073 174.561 176.519 0.192 0.000 1.187 234 W CA -1.103 56.185 57.345 -0.094 0.000 1.198 234 W CB 1.397 30.817 29.460 -0.066 0.000 1.408 234 W HN 0.421 nan 8.180 nan 0.000 0.529 235 T N 3.381 118.286 114.554 0.584 0.000 2.928 235 T HA 0.454 4.804 4.350 -0.001 0.000 0.296 235 T C -0.377 174.635 174.700 0.521 0.000 1.000 235 T CA -0.494 61.887 62.100 0.468 0.000 0.989 235 T CB 1.643 70.818 68.868 0.512 0.000 1.005 235 T HN 0.296 nan 8.240 nan 0.000 0.442 236 I N 3.035 123.858 120.570 0.423 0.000 2.365 236 I HA 0.446 4.616 4.170 -0.001 0.000 0.291 236 I C -0.355 175.933 176.117 0.284 0.000 1.004 236 I CA -0.861 60.659 61.300 0.367 0.000 1.311 236 I CB 1.450 39.649 38.000 0.332 0.000 1.401 236 I HN 0.245 nan 8.210 nan 0.000 0.491 237 V N 7.069 127.149 119.914 0.277 0.000 2.409 237 V HA 0.302 4.422 4.120 -0.001 0.000 0.291 237 V C 0.208 176.368 176.094 0.109 0.000 1.020 237 V CA -0.890 61.532 62.300 0.203 0.000 0.848 237 V CB 1.467 33.465 31.823 0.293 0.000 0.990 237 V HN 0.656 nan 8.190 nan 0.000 0.430 238 K N 4.724 125.166 120.400 0.071 0.000 2.107 238 K HA 0.391 4.711 4.320 -0.001 0.000 0.251 238 K C -2.496 174.091 176.600 -0.022 0.000 1.012 238 K CA -1.655 54.651 56.287 0.032 0.000 0.920 238 K CB 0.793 33.316 32.500 0.037 0.000 1.033 238 K HN 0.367 nan 8.250 nan 0.000 0.478 239 P HA -0.028 nan 4.420 nan 0.000 0.264 239 P C 0.270 177.527 177.300 -0.071 0.000 1.193 239 P CA 0.707 63.742 63.100 -0.108 0.000 0.763 239 P CB 0.532 32.166 31.700 -0.110 0.000 0.810 240 G N 1.342 110.092 108.800 -0.084 0.000 2.199 240 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.254 240 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.254 240 G C 0.331 175.206 174.900 -0.042 0.000 0.982 240 G CA 0.111 45.175 45.100 -0.059 0.000 0.632 240 G HN 0.567 nan 8.290 nan 0.000 0.529 241 D N -0.527 119.853 120.400 -0.034 0.000 2.507 241 D HA 0.693 5.332 4.640 -0.001 0.000 0.280 241 D C 0.270 176.558 176.300 -0.020 0.000 1.219 241 D CA 0.152 54.142 54.000 -0.017 0.000 1.085 241 D CB 1.679 42.483 40.800 0.006 0.000 1.134 241 D HN 0.474 nan 8.370 nan 0.000 0.583 242 V N 1.314 121.220 119.914 -0.014 0.000 2.733 242 V HA 0.320 4.440 4.120 -0.001 0.000 0.306 242 V C -0.536 175.540 176.094 -0.029 0.000 1.084 242 V CA -0.940 61.343 62.300 -0.027 0.000 0.905 242 V CB 1.751 33.551 31.823 -0.038 0.000 1.010 242 V HN 0.393 nan 8.190 nan 0.000 0.424 243 L N 4.689 125.881 121.223 -0.052 0.000 2.312 243 L HA 0.793 5.133 4.340 -0.001 0.000 0.281 243 L C -0.526 176.292 176.870 -0.087 0.000 1.070 243 L CA 0.164 54.943 54.840 -0.101 0.000 0.805 243 L CB 1.614 43.516 42.059 -0.262 0.000 1.174 243 L HN 0.527 nan 8.230 nan 0.000 0.434 244 V N 6.613 126.470 119.914 -0.094 0.000 2.483 244 V HA 0.461 4.580 4.120 -0.001 0.000 0.297 244 V C -0.241 175.785 176.094 -0.114 0.000 1.027 244 V CA -0.424 61.829 62.300 -0.078 0.000 0.855 244 V CB 1.698 33.482 31.823 -0.066 0.000 0.995 244 V HN 0.590 nan 8.190 nan 0.000 0.424 245 I N 5.265 125.786 120.570 -0.082 0.000 2.378 245 I HA 0.489 4.658 4.170 -0.001 0.000 0.291 245 I C -0.250 175.841 176.117 -0.043 0.000 0.992 245 I CA -0.278 60.950 61.300 -0.121 0.000 1.154 245 I CB 1.572 39.542 38.000 -0.051 0.000 1.315 245 I HN 0.551 nan 8.210 nan 0.000 0.448 246 N N 4.874 123.523 118.700 -0.085 0.000 2.352 246 N HA 0.476 5.215 4.740 -0.001 0.000 0.291 246 N C -1.701 173.786 175.510 -0.038 0.000 1.040 246 N CA -0.045 52.985 53.050 -0.032 0.000 0.864 246 N CB 2.263 40.723 38.487 -0.045 0.000 1.440 246 N HN 0.634 nan 8.380 nan 0.000 0.483 247 S N 2.218 117.931 115.700 0.020 0.000 2.547 247 S HA 0.365 4.834 4.470 -0.001 0.000 0.270 247 S C -1.030 173.639 174.600 0.115 0.000 1.150 247 S CA -0.713 57.503 58.200 0.026 0.000 0.850 247 S CB 0.723 63.925 63.200 0.003 0.000 1.118 247 S HN 0.673 nan 8.310 nan 0.000 0.461 248 N N 1.836 120.596 118.700 0.099 0.000 2.416 248 N HA 0.405 5.144 4.740 -0.001 0.000 0.267 248 N C 0.135 175.683 175.510 0.064 0.000 1.294 248 N CA 0.058 53.212 53.050 0.174 0.000 0.891 248 N CB 0.927 39.472 38.487 0.097 0.000 1.238 248 N HN 1.070 nan 8.380 nan 0.000 0.508 249 G N 0.704 109.465 108.800 -0.065 0.000 2.329 249 G HA2 0.125 4.085 3.960 -0.001 0.000 0.308 249 G HA3 0.125 4.085 3.960 -0.001 0.000 0.308 249 G C -0.668 173.884 174.900 -0.580 0.000 1.587 249 G CA -0.585 44.173 45.100 -0.568 0.000 0.978 249 G HN 0.061 nan 8.290 nan 0.000 0.685 250 N N -2.020 115.957 118.700 -1.205 0.000 2.778 250 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 250 N C 0.514 175.775 175.510 -0.415 0.000 1.069 250 N CA 1.151 53.584 53.050 -1.030 0.000 0.831 250 N CB -1.018 37.119 38.487 -0.584 0.000 1.142 250 N HN 0.791 nan 8.380 nan 0.000 0.573 251 L N 1.209 122.286 121.223 -0.242 0.000 2.416 251 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 251 L C -0.066 176.747 176.870 -0.095 0.000 1.161 251 L CA -0.014 54.751 54.840 -0.124 0.000 0.845 251 L CB 0.301 42.283 42.059 -0.129 0.000 1.119 251 L HN 0.061 nan 8.230 nan 0.000 0.464 252 I N 5.364 125.904 120.570 -0.050 0.000 2.388 252 I HA 0.271 4.441 4.170 -0.001 0.000 0.281 252 I C 0.674 176.794 176.117 0.005 0.000 1.046 252 I CA -0.340 60.945 61.300 -0.025 0.000 1.187 252 I CB 0.734 38.745 38.000 0.018 0.000 1.351 252 I HN 0.536 nan 8.210 nan 0.000 0.472 253 A N 9.954 132.684 122.820 -0.151 0.000 2.351 253 A HA 0.692 5.012 4.320 -0.001 0.000 0.257 253 A C -2.274 175.303 177.584 -0.013 0.000 1.087 253 A CA -1.021 50.872 52.037 -0.240 0.000 0.798 253 A CB -0.052 18.468 19.000 -0.800 0.000 1.033 253 A HN 0.439 nan 8.150 nan 0.000 0.488 254 P HA 0.258 nan 4.420 nan 0.000 0.278 254 P C -0.432 177.012 177.300 0.241 0.000 1.238 254 P CA -0.301 62.934 63.100 0.226 0.000 0.794 254 P CB 0.893 32.805 31.700 0.353 0.000 0.955 255 R N 1.127 121.907 120.500 0.467 0.000 2.359 255 R HA 0.420 4.760 4.340 -0.001 0.000 0.231 255 R C 1.062 177.750 176.300 0.645 0.000 0.913 255 R CA 0.062 56.501 56.100 0.564 0.000 1.075 255 R CB 0.141 30.744 30.300 0.505 0.000 1.087 255 R HN 0.772 nan 8.270 nan 0.000 0.515 256 G N 0.708 109.896 108.800 0.647 0.000 2.334 256 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.249 256 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.249 256 G C -1.846 173.080 174.900 0.043 0.000 1.327 256 G CA -0.800 44.458 45.100 0.263 0.000 0.979 256 G HN 0.200 nan 8.290 nan 0.000 0.471 257 Y N -1.272 118.651 120.300 -0.627 0.000 2.545 257 Y HA 0.843 5.392 4.550 -0.001 0.000 0.348 257 Y C -0.785 174.819 175.900 -0.494 0.000 1.002 257 Y CA -2.023 55.764 58.100 -0.521 0.000 1.039 257 Y CB 1.268 39.334 38.460 -0.658 0.000 1.271 257 Y HN 0.452 nan 8.280 nan 0.000 0.467 258 F N 2.489 122.534 119.950 0.159 0.000 2.384 258 F HA 0.398 4.924 4.527 -0.001 0.000 0.338 258 F C 0.346 176.269 175.800 0.205 0.000 1.103 258 F CA -0.645 57.459 58.000 0.173 0.000 1.157 258 F CB 1.381 40.488 39.000 0.179 0.000 1.167 258 F HN 0.493 nan 8.300 nan 0.000 0.529 259 K N 3.716 124.274 120.400 0.264 0.000 2.130 259 K HA 0.627 4.946 4.320 -0.001 0.000 0.268 259 K C -0.805 175.846 176.600 0.086 0.000 0.983 259 K CA -0.650 55.748 56.287 0.184 0.000 0.893 259 K CB 1.508 33.952 32.500 -0.095 0.000 1.066 259 K HN 0.580 nan 8.250 nan 0.000 0.450 260 M N 2.978 122.624 119.600 0.078 0.000 2.359 260 M HA 0.393 4.873 4.480 -0.001 0.000 0.322 260 M C 0.141 176.428 176.300 -0.022 0.000 1.166 260 M CA -0.613 54.705 55.300 0.031 0.000 1.067 260 M CB 1.274 33.910 32.600 0.059 0.000 1.523 260 M HN 0.811 nan 8.290 nan 0.000 0.467 261 R N -0.449 120.023 120.500 -0.047 0.000 2.766 261 R HA 0.722 5.062 4.340 -0.001 0.000 0.270 261 R C -1.569 174.702 176.300 -0.048 0.000 1.035 261 R CA -0.981 55.088 56.100 -0.053 0.000 0.911 261 R CB 1.192 31.439 30.300 -0.089 0.000 1.243 261 R HN 0.505 nan 8.270 nan 0.000 0.460 262 T N -0.068 114.464 114.554 -0.037 0.000 2.807 262 T HA 0.752 5.102 4.350 -0.001 0.000 0.279 262 T C -0.392 174.288 174.700 -0.034 0.000 0.993 262 T CA -0.099 61.985 62.100 -0.026 0.000 0.970 262 T CB 1.632 70.495 68.868 -0.008 0.000 0.950 262 T HN 0.819 nan 8.240 nan 0.000 0.441 263 G N 1.577 110.359 108.800 -0.031 0.000 2.494 263 G HA2 0.468 4.428 3.960 -0.001 0.000 0.308 263 G HA3 0.468 4.428 3.960 -0.001 0.000 0.308 263 G C -1.115 173.785 174.900 0.001 0.000 1.263 263 G CA -0.963 44.122 45.100 -0.025 0.000 0.840 263 G HN 0.627 nan 8.290 nan 0.000 0.479 264 K N -0.275 120.142 120.400 0.027 0.000 2.681 264 K HA 0.514 4.833 4.320 -0.001 0.000 0.211 264 K C 0.143 176.847 176.600 0.173 0.000 1.075 264 K CA -0.153 56.176 56.287 0.070 0.000 1.141 264 K CB 0.646 33.180 32.500 0.058 0.000 0.896 264 K HN 0.308 nan 8.250 nan 0.000 0.470 265 S N -0.359 115.404 115.700 0.105 0.000 2.616 265 S HA 0.547 5.016 4.470 -0.001 0.000 0.277 265 S C -0.289 174.432 174.600 0.202 0.000 1.234 265 S CA -0.867 57.412 58.200 0.131 0.000 1.028 265 S CB 1.704 64.840 63.200 -0.107 0.000 0.988 265 S HN 0.259 nan 8.310 nan 0.000 0.522 266 S N -0.134 115.706 115.700 0.233 0.000 2.880 266 S HA 0.746 5.216 4.470 -0.001 0.000 0.308 266 S C -1.596 173.080 174.600 0.127 0.000 1.195 266 S CA -0.757 57.547 58.200 0.174 0.000 0.866 266 S CB 0.991 64.303 63.200 0.186 0.000 1.254 266 S HN 0.741 nan 8.310 nan 0.000 0.571 267 I N 1.410 121.995 120.570 0.025 0.000 2.865 267 I HA 0.711 4.880 4.170 -0.001 0.000 0.302 267 I C -1.486 174.609 176.117 -0.036 0.000 1.140 267 I CA -0.786 60.490 61.300 -0.040 0.000 1.021 267 I CB 1.903 39.828 38.000 -0.124 0.000 1.233 267 I HN 0.776 nan 8.210 nan 0.000 0.427 268 M N 5.525 125.104 119.600 -0.035 0.000 2.365 268 M HA 0.503 4.982 4.480 -0.001 0.000 0.287 268 M C -1.751 174.538 176.300 -0.019 0.000 1.154 268 M CA -0.594 54.691 55.300 -0.026 0.000 0.941 268 M CB 2.305 34.884 32.600 -0.034 0.000 1.704 268 M HN 0.517 nan 8.290 nan 0.000 0.479 269 R N 2.332 122.824 120.500 -0.015 0.000 2.265 269 R HA 0.644 4.984 4.340 -0.001 0.000 0.319 269 R C -1.017 175.277 176.300 -0.010 0.000 1.006 269 R CA -0.328 55.765 56.100 -0.011 0.000 0.880 269 R CB 1.685 31.978 30.300 -0.011 0.000 1.077 269 R HN 0.637 nan 8.270 nan 0.000 0.454 270 S N 1.145 116.838 115.700 -0.011 0.000 2.542 270 S HA 0.145 4.615 4.470 -0.001 0.000 0.276 270 S C -1.010 173.585 174.600 -0.008 0.000 1.148 270 S CA -0.849 57.346 58.200 -0.008 0.000 0.886 270 S CB 1.362 64.557 63.200 -0.009 0.000 1.109 270 S HN 0.603 nan 8.310 nan 0.000 0.458 271 D N 2.311 122.710 120.400 -0.001 0.000 2.368 271 D HA 0.292 4.932 4.640 -0.001 0.000 0.218 271 D C 0.783 177.084 176.300 0.002 0.000 1.112 271 D CA 0.128 54.129 54.000 0.001 0.000 0.834 271 D CB 0.831 41.635 40.800 0.006 0.000 0.953 271 D HN 0.679 nan 8.370 nan 0.000 0.505 272 A N 1.929 124.750 122.820 0.001 0.000 2.445 272 A HA 0.342 4.662 4.320 -0.001 0.000 0.242 272 A C -2.252 175.333 177.584 0.001 0.000 1.075 272 A CA -0.735 51.304 52.037 0.004 0.000 0.777 272 A CB 0.020 19.026 19.000 0.008 0.000 1.013 272 A HN -0.098 nan 8.150 nan 0.000 0.493 273 P HA 0.291 nan 4.420 nan 0.000 0.276 273 P C -0.682 176.619 177.300 0.002 0.000 1.235 273 P CA 0.089 63.191 63.100 0.003 0.000 0.772 273 P CB 0.487 32.191 31.700 0.006 0.000 0.871 274 I N 2.880 123.448 120.570 -0.003 0.000 2.428 274 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 274 I C 0.699 176.818 176.117 0.004 0.000 1.019 274 I CA 0.407 61.707 61.300 -0.000 0.000 1.351 274 I CB 0.749 38.743 38.000 -0.009 0.000 1.412 274 I HN 0.385 nan 8.210 nan 0.000 0.513 275 D N 3.017 123.422 120.400 0.010 0.000 2.531 275 D HA 0.368 5.007 4.640 -0.001 0.000 0.244 275 D C -1.111 175.196 176.300 0.011 0.000 1.090 275 D CA -0.441 53.565 54.000 0.010 0.000 0.989 275 D CB 1.850 42.657 40.800 0.011 0.000 1.433 275 D HN 0.336 nan 8.370 nan 0.000 0.492 276 T N 1.343 115.903 114.554 0.009 0.000 2.794 276 T HA 0.549 4.899 4.350 -0.001 0.000 0.304 276 T C -0.442 174.264 174.700 0.009 0.000 0.973 276 T CA -0.310 61.796 62.100 0.009 0.000 0.972 276 T CB -0.962 67.910 68.868 0.006 0.000 0.952 276 T HN 0.581 nan 8.240 nan 0.000 0.509 277 c N 2.048 120.655 118.600 0.012 0.000 3.284 277 c HA 0.785 5.355 4.570 -0.001 0.000 0.348 277 c C -1.012 173.084 174.090 0.010 0.000 1.448 277 c CA -1.540 54.796 56.329 0.011 0.000 1.223 277 c CB 0.559 43.077 42.510 0.014 0.000 1.588 277 c HN 0.919 nan 8.230 nan 0.000 0.451 278 I N 1.469 122.043 120.570 0.007 0.000 2.418 278 I HA 0.720 4.890 4.170 -0.001 0.000 0.287 278 I C -0.543 175.579 176.117 0.008 0.000 1.008 278 I CA 0.298 61.598 61.300 0.000 0.000 1.104 278 I CB 1.398 39.391 38.000 -0.011 0.000 1.264 278 I HN 0.986 nan 8.210 nan 0.000 0.438 279 S N 4.303 120.013 115.700 0.017 0.000 2.543 279 S HA 0.308 4.777 4.470 -0.001 0.000 0.271 279 S C 0.151 174.784 174.600 0.056 0.000 1.148 279 S CA -0.515 57.707 58.200 0.036 0.000 0.914 279 S CB 1.906 65.138 63.200 0.054 0.000 1.096 279 S HN 0.876 nan 8.310 nan 0.000 0.471 280 E N 1.603 121.838 120.200 0.059 0.000 2.230 280 E HA 0.111 4.461 4.350 -0.001 0.000 0.192 280 E C 0.312 177.055 176.600 0.238 0.000 0.987 280 E CA 0.520 56.987 56.400 0.113 0.000 0.841 280 E CB 0.389 30.125 29.700 0.061 0.000 0.783 280 E HN 0.537 nan 8.360 nan 0.000 0.481 281 c N 0.893 119.585 118.600 0.153 0.000 2.281 281 c HA 0.595 5.165 4.570 -0.001 0.000 0.325 281 c C -0.464 173.711 174.090 0.141 0.000 1.282 281 c CA -0.852 55.556 56.329 0.131 0.000 1.640 281 c CB -1.023 41.536 42.510 0.081 0.000 2.288 281 c HN 0.186 nan 8.230 nan 0.000 0.507 282 I N 5.290 125.958 120.570 0.164 0.000 2.474 282 I HA 0.473 4.642 4.170 -0.001 0.000 0.294 282 I C 0.438 176.622 176.117 0.112 0.000 1.005 282 I CA 0.186 61.572 61.300 0.142 0.000 1.113 282 I CB 2.280 40.381 38.000 0.168 0.000 1.289 282 I HN 0.547 nan 8.210 nan 0.000 0.436 283 T N 5.732 120.334 114.554 0.081 0.000 2.907 283 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 283 T C -2.111 172.615 174.700 0.043 0.000 1.043 283 T CA -1.289 60.849 62.100 0.063 0.000 1.003 283 T CB 2.379 71.287 68.868 0.067 0.000 1.084 283 T HN 0.257 nan 8.240 nan 0.000 0.483 284 P HA -0.013 nan 4.420 nan 0.000 0.222 284 P C 0.522 177.833 177.300 0.019 0.000 1.147 284 P CA 0.802 63.912 63.100 0.016 0.000 0.790 284 P CB 0.092 31.796 31.700 0.006 0.000 0.780 285 N N -0.751 117.965 118.700 0.027 0.000 2.434 285 N HA 0.256 4.995 4.740 -0.001 0.000 0.196 285 N C 0.832 176.360 175.510 0.031 0.000 1.183 285 N CA 0.777 53.844 53.050 0.029 0.000 0.849 285 N CB -0.219 38.290 38.487 0.036 0.000 0.992 285 N HN 0.081 nan 8.380 nan 0.000 0.460 286 G N -1.132 107.688 108.800 0.034 0.000 2.541 286 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 286 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 286 G C -0.733 174.196 174.900 0.049 0.000 1.286 286 G CA -0.844 44.278 45.100 0.036 0.000 0.894 286 G HN 0.101 nan 8.290 nan 0.000 0.575 287 S N -0.639 115.093 115.700 0.052 0.000 2.603 287 S HA 0.716 5.185 4.470 -0.001 0.000 0.268 287 S C 0.650 175.283 174.600 0.055 0.000 1.317 287 S CA 0.442 58.680 58.200 0.064 0.000 1.012 287 S CB 0.804 64.044 63.200 0.066 0.000 0.926 287 S HN 1.391 nan 8.310 nan 0.000 0.539 288 I N -0.958 119.648 120.570 0.060 0.000 2.769 288 I HA 0.631 4.801 4.170 -0.001 0.000 0.298 288 I C -2.883 173.261 176.117 0.046 0.000 1.128 288 I CA -2.945 58.386 61.300 0.051 0.000 1.031 288 I CB 2.309 40.344 38.000 0.058 0.000 1.235 288 I HN 0.339 nan 8.210 nan 0.000 0.423 289 P HA 0.142 nan 4.420 nan 0.000 0.272 289 P C -0.819 176.494 177.300 0.022 0.000 1.223 289 P CA -0.175 62.941 63.100 0.026 0.000 0.784 289 P CB 0.560 32.272 31.700 0.020 0.000 0.923 290 N N 0.505 119.213 118.700 0.013 0.000 2.480 290 N HA -0.007 4.733 4.740 -0.001 0.000 0.281 290 N C 0.305 175.805 175.510 -0.017 0.000 1.381 290 N CA -0.360 52.690 53.050 0.001 0.000 0.903 290 N CB -0.496 37.993 38.487 0.005 0.000 1.274 290 N HN 0.281 nan 8.380 nan 0.000 0.505 291 D N 0.364 120.756 120.400 -0.013 0.000 2.123 291 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 291 D C 0.042 176.319 176.300 -0.039 0.000 0.976 291 D CA 0.755 54.742 54.000 -0.022 0.000 0.831 291 D CB 0.167 40.960 40.800 -0.011 0.000 0.974 291 D HN 0.264 nan 8.370 nan 0.000 0.469 292 K N 1.566 121.945 120.400 -0.034 0.000 2.237 292 K HA 0.125 4.445 4.320 -0.001 0.000 0.270 292 K C -1.502 175.016 176.600 -0.137 0.000 1.015 292 K CA -1.378 54.876 56.287 -0.055 0.000 0.949 292 K CB 1.305 33.801 32.500 -0.007 0.000 0.976 292 K HN -0.056 nan 8.250 nan 0.000 0.472 293 P HA -0.119 nan 4.420 nan 0.000 0.223 293 P C -0.457 176.388 177.300 -0.759 0.000 1.151 293 P CA 1.269 64.004 63.100 -0.609 0.000 0.787 293 P CB 0.265 31.430 31.700 -0.890 0.000 0.788 294 F N -0.381 119.563 119.950 -0.010 0.000 2.588 294 F HA 0.460 4.987 4.527 -0.000 0.000 0.314 294 F C 0.170 175.954 175.800 -0.026 0.000 1.069 294 F CA -1.112 56.874 58.000 -0.023 0.000 0.931 294 F CB 1.816 40.789 39.000 -0.046 0.000 1.260 294 F HN -0.274 nan 8.300 nan 0.000 0.465 295 Q N 0.153 120.044 119.800 0.152 0.000 2.456 295 Q HA 0.384 4.723 4.340 -0.001 0.000 0.283 295 Q C -1.325 174.663 176.000 -0.019 0.000 1.084 295 Q CA -0.893 54.960 55.803 0.082 0.000 0.801 295 Q CB 2.074 30.877 28.738 0.108 0.000 1.434 295 Q HN 0.642 nan 8.270 nan 0.000 0.419 296 N N 0.739 119.430 118.700 -0.016 0.000 2.194 296 N HA 0.095 4.835 4.740 -0.001 0.000 0.231 296 N C -0.135 175.456 175.510 0.134 0.000 1.247 296 N CA 0.170 53.163 53.050 -0.095 0.000 0.884 296 N CB 0.779 39.206 38.487 -0.101 0.000 1.146 296 N HN 0.436 nan 8.380 nan 0.000 0.516 297 V N 0.620 120.642 119.914 0.179 0.000 2.302 297 V HA 0.059 4.179 4.120 -0.001 0.000 0.243 297 V C 0.590 176.807 176.094 0.205 0.000 1.036 297 V CA 1.325 63.721 62.300 0.160 0.000 1.020 297 V CB -0.392 31.499 31.823 0.113 0.000 0.657 297 V HN 0.406 nan 8.190 nan 0.000 0.453 298 N N -1.632 117.217 118.700 0.249 0.000 2.710 298 N HA 0.160 4.899 4.740 -0.001 0.000 0.257 298 N C 0.450 175.907 175.510 -0.089 0.000 1.140 298 N CA -0.411 52.679 53.050 0.067 0.000 0.953 298 N CB 1.151 39.660 38.487 0.036 0.000 1.664 298 N HN 0.112 nan 8.380 nan 0.000 0.497 299 K N 1.770 121.862 120.400 -0.514 0.000 2.366 299 K HA 0.157 4.476 4.320 -0.001 0.000 0.198 299 K C 0.081 176.569 176.600 -0.186 0.000 1.044 299 K CA 0.641 56.593 56.287 -0.558 0.000 0.973 299 K CB 0.101 32.177 32.500 -0.707 0.000 0.767 299 K HN 0.402 nan 8.250 nan 0.000 0.475 300 I N 3.301 123.803 120.570 -0.114 0.000 2.352 300 I HA 0.061 4.231 4.170 -0.001 0.000 0.290 300 I C -0.209 175.916 176.117 0.012 0.000 1.036 300 I CA -0.237 61.041 61.300 -0.037 0.000 1.336 300 I CB 1.230 39.212 38.000 -0.031 0.000 1.407 300 I HN 0.239 nan 8.210 nan 0.000 0.497 301 T N 2.532 117.110 114.554 0.040 0.000 2.868 301 T HA 0.484 4.833 4.350 -0.001 0.000 0.306 301 T C -1.206 173.558 174.700 0.107 0.000 1.224 301 T CA -0.882 61.260 62.100 0.071 0.000 1.012 301 T CB 1.890 70.794 68.868 0.060 0.000 1.221 301 T HN 0.384 nan 8.240 nan 0.000 0.499 302 Y N 0.338 120.628 120.300 -0.018 0.000 2.386 302 Y HA 0.618 5.168 4.550 -0.001 0.000 0.334 302 Y C 0.220 176.074 175.900 -0.077 0.000 1.002 302 Y CA 0.863 58.926 58.100 -0.060 0.000 1.068 302 Y CB 1.259 39.665 38.460 -0.089 0.000 1.203 302 Y HN 1.539 nan 8.280 nan 0.000 0.443 303 G N 2.575 111.006 108.800 -0.615 0.000 2.483 303 G HA2 0.246 4.205 3.960 -0.001 0.000 0.521 303 G HA3 0.246 4.205 3.960 -0.001 0.000 0.521 303 G C -1.050 173.784 174.900 -0.110 0.000 1.278 303 G CA -0.573 44.318 45.100 -0.349 0.000 0.965 303 G HN 1.418 nan 8.290 nan 0.000 0.504 304 A N -0.543 122.277 122.820 -0.000 0.000 2.541 304 A HA 0.520 4.840 4.320 -0.001 0.000 0.293 304 A C 0.672 178.261 177.584 0.008 0.000 1.307 304 A CA 1.023 53.059 52.037 -0.002 0.000 0.978 304 A CB -1.125 17.882 19.000 0.012 0.000 1.111 304 A HN 1.681 nan 8.150 nan 0.000 0.535 305 c N 2.919 121.518 118.600 -0.001 0.000 2.779 305 c HA 0.678 5.247 4.570 -0.001 0.000 0.314 305 c C -2.204 171.894 174.090 0.012 0.000 1.231 305 c CA -0.925 55.416 56.329 0.019 0.000 1.652 305 c CB 1.611 44.143 42.510 0.037 0.000 2.198 305 c HN 0.721 nan 8.230 nan 0.000 0.483 306 P HA 0.260 nan 4.420 nan 0.000 0.272 306 P C -1.018 176.320 177.300 0.064 0.000 1.230 306 P CA -0.259 62.842 63.100 0.001 0.000 0.788 306 P CB 0.424 32.129 31.700 0.008 0.000 0.949 307 K N 1.313 121.763 120.400 0.084 0.000 2.339 307 K HA 0.142 4.461 4.320 -0.001 0.000 0.286 307 K C -0.380 176.368 176.600 0.248 0.000 1.050 307 K CA -0.094 56.304 56.287 0.186 0.000 0.956 307 K CB -0.213 32.444 32.500 0.262 0.000 0.990 307 K HN 0.377 nan 8.250 nan 0.000 0.475 308 Y N 2.963 123.330 120.300 0.112 0.000 2.425 308 Y HA 0.301 4.850 4.550 -0.001 0.000 0.331 308 Y C -0.366 175.582 175.900 0.079 0.000 1.157 308 Y CA 0.091 58.245 58.100 0.090 0.000 1.372 308 Y CB 0.575 39.069 38.460 0.056 0.000 1.253 308 Y HN 0.290 nan 8.280 nan 0.000 0.536 309 V N 6.733 126.251 119.914 -0.660 0.000 3.078 309 V HA 0.241 4.360 4.120 -0.001 0.000 0.311 309 V C 0.248 175.924 176.094 -0.697 0.000 1.138 309 V CA -1.001 61.014 62.300 -0.476 0.000 1.007 309 V CB 2.276 33.916 31.823 -0.305 0.000 1.045 309 V HN 0.775 nan 8.190 nan 0.000 0.432 310 K N 0.865 121.065 120.400 -0.334 0.000 2.103 310 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 310 K C 0.651 177.141 176.600 -0.184 0.000 1.052 310 K CA 0.806 56.970 56.287 -0.204 0.000 0.945 310 K CB -0.125 32.331 32.500 -0.073 0.000 0.722 310 K HN 0.625 nan 8.250 nan 0.000 0.443 311 Q N 1.158 120.847 119.800 -0.186 0.000 2.395 311 Q HA -0.039 4.301 4.340 -0.001 0.000 0.271 311 Q C 0.750 176.679 176.000 -0.119 0.000 1.026 311 Q CA 0.361 56.083 55.803 -0.136 0.000 0.900 311 Q CB 0.344 28.993 28.738 -0.147 0.000 1.266 311 Q HN 0.261 nan 8.270 nan 0.000 0.430 312 N N -0.912 117.746 118.700 -0.071 0.000 2.254 312 N HA 0.052 4.792 4.740 -0.001 0.000 0.190 312 N C -0.427 175.066 175.510 -0.028 0.000 1.107 312 N CA -0.056 52.965 53.050 -0.047 0.000 0.869 312 N CB 0.973 39.446 38.487 -0.024 0.000 0.983 312 N HN 0.393 nan 8.380 nan 0.000 0.487 313 T N -0.191 114.345 114.554 -0.031 0.000 2.933 313 T HA 0.619 4.968 4.350 -0.001 0.000 0.305 313 T C -2.239 172.447 174.700 -0.023 0.000 1.092 313 T CA -0.657 61.434 62.100 -0.015 0.000 1.008 313 T CB 0.852 69.714 68.868 -0.010 0.000 1.102 313 T HN -0.019 nan 8.240 nan 0.000 0.469 314 L N 4.850 126.071 121.223 -0.004 0.000 2.617 314 L HA 0.464 4.803 4.340 -0.001 0.000 0.259 314 L C -0.868 176.017 176.870 0.026 0.000 0.995 314 L CA -0.486 54.351 54.840 -0.004 0.000 0.899 314 L CB 1.582 43.626 42.059 -0.026 0.000 1.181 314 L HN 0.582 nan 8.230 nan 0.000 0.437 315 K N 3.440 123.849 120.400 0.015 0.000 2.258 315 K HA 0.430 4.750 4.320 -0.001 0.000 0.284 315 K C -0.573 176.042 176.600 0.024 0.000 1.051 315 K CA -0.714 55.585 56.287 0.021 0.000 0.923 315 K CB 2.098 34.605 32.500 0.012 0.000 1.046 315 K HN 0.345 nan 8.250 nan 0.000 0.474 316 L N 2.761 124.004 121.223 0.032 0.000 2.261 316 L HA 0.239 4.579 4.340 -0.001 0.000 0.289 316 L C -0.190 176.694 176.870 0.023 0.000 1.059 316 L CA -0.101 54.758 54.840 0.031 0.000 0.816 316 L CB 0.809 42.892 42.059 0.040 0.000 1.191 316 L HN 0.737 nan 8.230 nan 0.000 0.431 317 A N 3.180 126.011 122.820 0.018 0.000 2.545 317 A HA 0.360 4.679 4.320 -0.001 0.000 0.253 317 A C 0.831 178.426 177.584 0.019 0.000 1.074 317 A CA 0.548 52.595 52.037 0.016 0.000 0.760 317 A CB -0.397 18.611 19.000 0.013 0.000 1.005 317 A HN 0.841 nan 8.150 nan 0.000 0.506 318 T N 0.286 114.853 114.554 0.022 0.000 3.308 318 T HA 0.577 4.927 4.350 -0.001 0.000 0.270 318 T C 0.320 175.040 174.700 0.034 0.000 0.992 318 T CA 0.134 62.248 62.100 0.024 0.000 0.931 318 T CB -0.072 68.809 68.868 0.023 0.000 1.142 318 T HN 1.513 nan 8.240 nan 0.000 0.525 319 G N 1.510 110.332 108.800 0.037 0.000 2.576 319 G HA2 0.547 4.506 3.960 -0.001 0.000 0.290 319 G HA3 0.547 4.506 3.960 -0.001 0.000 0.290 319 G C -0.480 174.450 174.900 0.050 0.000 1.442 319 G CA -1.198 43.938 45.100 0.060 0.000 0.792 319 G HN 0.536 nan 8.290 nan 0.000 0.491 320 M N -0.294 119.350 119.600 0.073 0.000 2.043 320 M HA 0.577 5.057 4.480 -0.001 0.000 0.272 320 M C 0.692 177.008 176.300 0.026 0.000 1.279 320 M CA -0.266 55.056 55.300 0.035 0.000 1.109 320 M CB 0.431 33.048 32.600 0.029 0.000 1.377 320 M HN 0.483 nan 8.290 nan 0.000 0.469 321 R N 1.318 121.816 120.500 -0.005 0.000 2.537 321 R HA 0.087 4.427 4.340 -0.001 0.000 0.280 321 R C -0.952 175.366 176.300 0.031 0.000 1.058 321 R CA -0.003 56.099 56.100 0.002 0.000 1.057 321 R CB 0.289 30.580 30.300 -0.015 0.000 0.973 321 R HN 0.793 nan 8.270 nan 0.000 0.438 322 N N 3.078 121.793 118.700 0.024 0.000 2.420 322 N HA 0.170 4.909 4.740 -0.001 0.000 0.249 322 N C -1.581 173.955 175.510 0.042 0.000 1.033 322 N CA -0.358 52.706 53.050 0.024 0.000 0.944 322 N CB 1.278 39.759 38.487 -0.010 0.000 1.113 322 N HN 0.324 nan 8.380 nan 0.000 0.502 323 V N 6.090 126.055 119.914 0.084 0.000 2.260 323 V HA 0.335 4.454 4.120 -0.001 0.000 0.263 323 V C -1.700 174.419 176.094 0.041 0.000 1.036 323 V CA -1.174 61.171 62.300 0.076 0.000 0.874 323 V CB 0.252 32.158 31.823 0.138 0.000 1.116 323 V HN 0.661 nan 8.190 nan 0.000 0.454 324 P HA 0.320 nan 4.420 nan 0.000 0.274 324 P C -0.558 176.736 177.300 -0.010 0.000 1.256 324 P CA -0.384 62.710 63.100 -0.009 0.000 0.795 324 P CB 1.170 32.862 31.700 -0.015 0.000 1.038 325 E N 0.785 120.974 120.200 -0.018 0.000 2.156 325 E HA 0.213 4.562 4.350 -0.001 0.000 0.279 325 E C 0.287 176.880 176.600 -0.012 0.000 0.965 325 E CA -1.007 55.384 56.400 -0.016 0.000 0.789 325 E CB 1.031 30.718 29.700 -0.022 0.000 1.098 325 E HN 0.370 nan 8.360 nan 0.000 0.397 326 K N 2.725 123.121 120.400 -0.008 0.000 3.495 326 K HA -0.425 3.894 4.320 -0.001 0.000 0.315 326 K C 0.707 177.303 176.600 -0.007 0.000 1.301 326 K CA 1.882 58.165 56.287 -0.007 0.000 0.985 326 K CB -0.851 31.644 32.500 -0.008 0.000 1.244 326 K HN 0.907 nan 8.250 nan 0.000 0.433 327 Q N -1.762 118.033 119.800 -0.008 0.000 2.186 327 Q HA -0.213 4.127 4.340 -0.001 0.000 0.196 327 Q C -0.041 175.952 176.000 -0.011 0.000 2.871 327 Q CA 3.076 58.874 55.803 -0.009 0.000 0.347 327 Q CB -1.858 26.876 28.738 -0.006 0.000 0.612 327 Q HN 0.799 nan 8.270 nan 0.000 0.414 328 T N 0.000 114.548 114.554 -0.009 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.001 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 -0.008 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658