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 1dfp_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDSQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIVN HAXGRRPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVTS DATA SEQUENCE GSRVcGNKKP GIYTRVASYA AWIDSVLA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.089 176.117 -0.046 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 L N 5.371 126.565 121.223 -0.048 0.000 2.289 17 L HA 0.794 5.103 4.340 -0.051 0.000 0.285 17 L C 1.062 177.905 176.870 -0.045 0.000 1.049 17 L CA 1.015 55.816 54.840 -0.064 0.000 0.804 17 L CB 1.563 43.571 42.059 -0.085 0.000 1.195 17 L HN 0.927 nan 8.230 nan 0.000 0.428 18 G N 2.725 111.499 108.800 -0.043 0.000 2.160 18 G HA2 -0.191 3.739 3.960 -0.051 0.000 0.251 18 G HA3 -0.191 3.739 3.960 -0.051 0.000 0.251 18 G C 0.268 175.132 174.900 -0.061 0.000 1.008 18 G CA 0.188 45.265 45.100 -0.038 0.000 0.724 18 G HN 1.157 nan 8.290 nan 0.000 0.514 19 G N -0.895 107.860 108.800 -0.076 0.000 2.887 19 G HA2 0.895 4.824 3.960 -0.051 0.000 0.277 19 G HA3 0.895 4.824 3.960 -0.051 0.000 0.277 19 G C -0.029 174.812 174.900 -0.099 0.000 1.346 19 G CA -0.424 44.602 45.100 -0.123 0.000 1.058 19 G HN 0.896 nan 8.290 nan 0.000 0.535 20 R N -0.966 119.459 120.500 -0.125 0.000 2.939 20 R HA 0.632 4.942 4.340 -0.051 0.000 0.254 20 R C -0.517 175.810 176.300 0.045 0.000 1.123 20 R CA -0.912 55.164 56.100 -0.039 0.000 1.020 20 R CB 1.512 31.794 30.300 -0.031 0.000 1.206 20 R HN 0.497 nan 8.270 nan 0.000 0.491 21 E N 0.665 120.905 120.200 0.065 0.000 2.360 21 E HA 0.302 4.621 4.350 -0.051 0.000 0.269 21 E C -0.751 175.943 176.600 0.158 0.000 1.022 21 E CA -0.445 56.011 56.400 0.093 0.000 0.887 21 E CB 1.023 30.772 29.700 0.080 0.000 0.990 21 E HN 0.600 nan 8.360 nan 0.000 0.426 22 A N 4.135 127.036 122.820 0.134 0.000 2.302 22 A HA 0.156 4.445 4.320 -0.051 0.000 0.285 22 A C 0.018 177.583 177.584 -0.030 0.000 1.105 22 A CA -0.437 51.574 52.037 -0.042 0.000 0.816 22 A CB 0.604 19.447 19.000 -0.262 0.000 1.067 22 A HN 0.848 nan 8.150 nan 0.000 0.489 23 E N 1.108 121.218 120.200 -0.150 0.000 2.414 23 E HA 0.290 4.610 4.350 -0.051 0.000 0.263 23 E C 1.446 177.820 176.600 -0.377 0.000 1.000 23 E CA 0.353 56.631 56.400 -0.204 0.000 0.914 23 E CB 0.562 30.177 29.700 -0.142 0.000 0.948 23 E HN 0.792 nan 8.360 nan 0.000 0.444 24 A N 5.495 127.941 122.820 -0.623 0.000 1.865 24 A HA -0.271 4.018 4.320 -0.051 0.000 0.244 24 A C 1.019 178.123 177.584 -0.800 0.000 1.984 24 A CA 2.262 53.722 52.037 -0.961 0.000 0.785 24 A CB -0.578 18.125 19.000 -0.494 0.000 0.849 24 A HN 0.871 nan 8.150 nan 0.000 0.501 25 H N -2.910 116.062 119.070 -0.164 0.000 2.790 25 H HA 0.471 4.996 4.556 -0.053 0.000 0.232 25 H C 1.062 176.328 175.328 -0.104 0.000 1.313 25 H CA 0.309 56.308 56.048 -0.081 0.000 1.011 25 H CB -0.101 29.639 29.762 -0.037 0.000 2.105 25 H HN 0.576 nan 8.280 nan 0.000 0.580 26 A N 0.798 123.567 122.820 -0.084 0.000 2.206 26 A HA 0.010 4.299 4.320 -0.051 0.000 0.211 26 A C 1.249 178.750 177.584 -0.139 0.000 1.158 26 A CA 0.517 52.499 52.037 -0.091 0.000 0.761 26 A CB -0.037 18.892 19.000 -0.119 0.000 0.801 26 A HN 0.204 nan 8.150 nan 0.000 0.473 27 R N -0.008 120.342 120.500 -0.250 0.000 2.564 27 R HA 0.204 4.514 4.340 -0.051 0.000 0.282 27 R C -2.194 173.792 176.300 -0.524 0.000 1.573 27 R CA -1.462 54.270 56.100 -0.613 0.000 1.588 27 R CB 1.037 30.880 30.300 -0.762 0.000 1.154 27 R HN 0.190 nan 8.270 nan 0.000 0.606 28 P HA -0.183 nan 4.420 nan 0.000 0.228 28 P C 0.319 177.625 177.300 0.011 0.000 1.151 28 P CA 1.066 64.142 63.100 -0.040 0.000 0.770 28 P CB 0.132 31.859 31.700 0.044 0.000 0.786 29 Y N -2.810 117.547 120.300 0.094 0.000 2.511 29 Y HA 0.408 4.958 4.550 0.000 0.000 0.279 29 Y C 1.216 177.190 175.900 0.123 0.000 1.157 29 Y CA -1.081 57.079 58.100 0.100 0.000 1.300 29 Y CB -1.173 37.340 38.460 0.089 0.000 1.052 29 Y HN -0.228 nan 8.280 nan 0.000 0.529 30 M N 2.234 121.817 119.600 -0.028 0.000 2.228 30 M HA 0.513 4.963 4.480 -0.051 0.000 0.351 30 M C -0.351 176.116 176.300 0.279 0.000 1.233 30 M CA -0.550 54.825 55.300 0.126 0.000 1.129 30 M CB 0.324 32.889 32.600 -0.058 0.000 1.604 30 M HN 0.348 nan 8.290 nan 0.000 0.457 31 A N 3.033 126.063 122.820 0.350 0.000 2.479 31 A HA 0.808 5.097 4.320 -0.051 0.000 0.296 31 A C -1.135 176.689 177.584 0.401 0.000 1.121 31 A CA -0.716 51.513 52.037 0.321 0.000 0.743 31 A CB 1.664 20.791 19.000 0.212 0.000 1.323 31 A HN 0.691 nan 8.150 nan 0.000 0.415 32 S N 0.670 116.488 115.700 0.196 0.000 2.733 32 S HA 0.502 4.942 4.470 -0.051 0.000 0.307 32 S C -0.921 173.705 174.600 0.043 0.000 1.127 32 S CA -0.410 57.861 58.200 0.118 0.000 1.097 32 S CB 0.366 63.422 63.200 -0.239 0.000 1.003 32 S HN 0.821 nan 8.310 nan 0.000 0.477 33 V N 6.723 126.650 119.914 0.022 0.000 2.455 33 V HA 0.330 4.419 4.120 -0.051 0.000 0.273 33 V C 0.178 176.201 176.094 -0.119 0.000 1.045 33 V CA -0.060 62.224 62.300 -0.027 0.000 0.976 33 V CB 0.856 32.674 31.823 -0.009 0.000 0.993 33 V HN 0.800 nan 8.190 nan 0.000 0.475 34 Q N 4.212 123.967 119.800 -0.076 0.000 2.345 34 Q HA 0.657 4.967 4.340 -0.051 0.000 0.268 34 Q C -1.214 174.751 176.000 -0.058 0.000 1.054 34 Q CA -1.010 54.740 55.803 -0.088 0.000 0.835 34 Q CB 3.094 31.794 28.738 -0.064 0.000 1.339 34 Q HN 0.554 nan 8.270 nan 0.000 0.447 35 L N 2.744 123.932 121.223 -0.058 0.000 2.319 35 L HA 0.360 4.670 4.340 -0.051 0.000 0.281 35 L C -0.829 176.023 176.870 -0.030 0.000 1.005 35 L CA 0.464 55.282 54.840 -0.037 0.000 0.828 35 L CB 0.623 42.661 42.059 -0.035 0.000 1.227 35 L HN 0.800 nan 8.230 nan 0.000 0.415 39 A N 0.345 123.148 122.820 -0.029 0.000 2.340 39 A HA 0.705 4.995 4.320 -0.051 0.000 0.331 39 A C -0.392 177.176 177.584 -0.027 0.000 1.140 39 A CA -0.642 51.384 52.037 -0.017 0.000 0.801 39 A CB 0.774 19.770 19.000 -0.006 0.000 1.234 39 A HN 0.609 nan 8.150 nan 0.000 0.469 40 H N 1.434 120.457 119.070 -0.079 0.000 3.034 40 H HA 0.208 4.732 4.556 -0.052 0.000 0.324 40 H C 0.377 175.693 175.328 -0.019 0.000 1.015 40 H CA 0.594 56.593 56.048 -0.082 0.000 1.429 40 H CB 0.423 30.119 29.762 -0.110 0.000 1.429 40 H HN 0.535 nan 8.280 nan 0.000 0.585 41 L N 3.566 124.383 121.223 -0.678 0.000 2.515 41 L HA 0.267 4.576 4.340 -0.051 0.000 0.202 41 L C -0.243 176.371 176.870 -0.427 0.000 1.056 41 L CA 0.477 55.086 54.840 -0.385 0.000 0.847 41 L CB 0.421 42.361 42.059 -0.197 0.000 1.131 41 L HN 0.651 nan 8.230 nan 0.000 0.484 42 c N -1.561 116.716 118.600 -0.538 0.000 3.321 42 c HA 0.626 5.166 4.570 -0.051 0.000 0.329 42 c C 0.446 174.595 174.090 0.097 0.000 1.394 42 c CA -0.884 55.371 56.329 -0.122 0.000 1.291 42 c CB 1.029 43.530 42.510 -0.014 0.000 1.606 42 c HN 0.499 nan 8.230 nan 0.000 0.463 43 G N -0.263 108.709 108.800 0.287 0.000 2.522 43 G HA2 0.733 4.662 3.960 -0.051 0.000 0.304 43 G HA3 0.733 4.662 3.960 -0.051 0.000 0.304 43 G C -0.244 174.798 174.900 0.238 0.000 1.210 43 G CA 0.287 45.611 45.100 0.374 0.000 0.960 43 G HN 1.403 nan 8.290 nan 0.000 0.497 44 G N -2.593 106.358 108.800 0.251 0.000 2.623 44 G HA2 0.597 4.526 3.960 -0.051 0.000 0.290 44 G HA3 0.597 4.526 3.960 -0.051 0.000 0.290 44 G C -1.846 173.186 174.900 0.219 0.000 1.437 44 G CA -0.143 45.073 45.100 0.192 0.000 0.798 44 G HN 1.436 nan 8.290 nan 0.000 0.488 45 V N 0.808 120.836 119.914 0.190 0.000 2.525 45 V HA 0.658 4.748 4.120 -0.051 0.000 0.299 45 V C -0.852 175.358 176.094 0.194 0.000 1.034 45 V CA -0.946 61.487 62.300 0.222 0.000 0.863 45 V CB 1.279 33.205 31.823 0.173 0.000 0.999 45 V HN 0.895 nan 8.190 nan 0.000 0.423 46 L N 7.672 129.028 121.223 0.223 0.000 2.456 46 L HA 0.301 4.610 4.340 -0.051 0.000 0.277 46 L C 0.989 177.977 176.870 0.196 0.000 1.124 46 L CA 1.050 56.001 54.840 0.184 0.000 0.880 46 L CB 1.350 43.510 42.059 0.167 0.000 1.192 46 L HN 0.747 nan 8.230 nan 0.000 0.463 47 V N 2.391 122.426 119.914 0.200 0.000 3.644 47 V HA 0.739 4.829 4.120 -0.051 0.000 0.267 47 V C 0.640 176.910 176.094 0.293 0.000 1.277 47 V CA 0.580 63.038 62.300 0.263 0.000 1.096 47 V CB -0.665 31.287 31.823 0.215 0.000 0.828 47 V HN 0.863 nan 8.190 nan 0.000 0.446 48 A N -0.510 122.456 122.820 0.243 0.000 2.586 48 A HA 0.589 4.879 4.320 -0.051 0.000 0.290 48 A C 0.370 178.059 177.584 0.176 0.000 1.086 48 A CA -0.012 52.163 52.037 0.230 0.000 0.665 48 A CB 0.720 19.902 19.000 0.303 0.000 1.279 48 A HN 0.079 nan 8.150 nan 0.000 0.423 49 E N -0.389 119.889 120.200 0.129 0.000 2.219 49 E HA -0.222 4.097 4.350 -0.051 0.000 0.198 49 E C 0.978 177.564 176.600 -0.023 0.000 0.998 49 E CA 1.736 58.167 56.400 0.052 0.000 0.818 49 E CB 0.185 29.912 29.700 0.044 0.000 0.741 49 E HN 0.532 nan 8.360 nan 0.000 0.477 50 Q N -1.334 118.463 119.800 -0.007 0.000 2.057 50 Q HA 0.105 4.415 4.340 -0.051 0.000 0.216 50 Q C -1.427 174.359 176.000 -0.357 0.000 0.788 50 Q CA -0.297 55.373 55.803 -0.221 0.000 1.053 50 Q CB 0.663 29.229 28.738 -0.287 0.000 1.210 50 Q HN 0.079 nan 8.270 nan 0.000 0.455 51 W N -0.108 121.161 121.300 -0.052 0.000 2.915 51 W HA 0.614 5.244 4.660 -0.051 0.000 0.337 51 W C -0.823 175.680 176.519 -0.027 0.000 1.102 51 W CA -0.717 56.601 57.345 -0.046 0.000 1.224 51 W CB 1.733 31.163 29.460 -0.049 0.000 1.416 51 W HN -0.283 nan 8.180 nan 0.000 0.503 52 V N 4.071 124.141 119.914 0.261 0.000 2.709 52 V HA 0.436 4.525 4.120 -0.051 0.000 0.308 52 V C -0.637 175.550 176.094 0.156 0.000 1.062 52 V CA -1.147 61.253 62.300 0.167 0.000 0.901 52 V CB 1.957 33.847 31.823 0.111 0.000 1.003 52 V HN 0.455 nan 8.190 nan 0.000 0.425 53 L N 3.146 124.435 121.223 0.110 0.000 2.295 53 L HA 0.749 5.059 4.340 -0.051 0.000 0.285 53 L C 0.139 177.063 176.870 0.090 0.000 1.035 53 L CA 0.447 55.328 54.840 0.069 0.000 0.806 53 L CB 1.776 43.839 42.059 0.007 0.000 1.214 53 L HN 0.868 nan 8.230 nan 0.000 0.426 54 S N 2.506 118.259 115.700 0.087 0.000 3.121 54 S HA 0.813 5.253 4.470 -0.051 0.000 0.324 54 S C -1.338 173.298 174.600 0.061 0.000 1.192 54 S CA -0.085 58.166 58.200 0.084 0.000 0.937 54 S CB 1.576 64.829 63.200 0.089 0.000 1.336 54 S HN 0.700 nan 8.310 nan 0.000 0.664 55 A N 0.512 123.364 122.820 0.053 0.000 2.304 55 A HA 0.783 5.072 4.320 -0.051 0.000 0.323 55 A C 0.949 178.573 177.584 0.067 0.000 1.195 55 A CA 0.107 52.161 52.037 0.030 0.000 0.826 55 A CB 0.838 19.840 19.000 0.003 0.000 1.184 55 A HN 1.272 nan 8.150 nan 0.000 0.496 56 A N 0.836 123.704 122.820 0.080 0.000 1.940 56 A HA -0.176 4.114 4.320 -0.051 0.000 0.219 56 A C 1.626 179.308 177.584 0.163 0.000 1.176 56 A CA 1.964 54.075 52.037 0.124 0.000 0.631 56 A CB -1.031 18.046 19.000 0.128 0.000 0.814 56 A HN 0.966 nan 8.150 nan 0.000 0.446 57 H N -1.854 117.208 119.070 -0.013 0.000 2.521 57 H HA -0.099 4.427 4.556 -0.050 0.000 0.286 57 H C 2.053 177.376 175.328 -0.008 0.000 1.034 57 H CA 0.722 56.763 56.048 -0.013 0.000 1.278 57 H CB -0.074 29.674 29.762 -0.023 0.000 1.386 57 H HN 0.579 nan 8.280 nan 0.000 0.567 58 c N 0.434 119.102 118.600 0.113 0.000 2.422 58 c HA -0.128 4.412 4.570 -0.051 0.000 0.279 58 c C 2.350 176.458 174.090 0.029 0.000 1.305 58 c CA 0.560 56.921 56.329 0.054 0.000 1.757 58 c CB -0.773 41.759 42.510 0.038 0.000 1.962 58 c HN 0.392 nan 8.230 nan 0.000 0.499 59 L N 0.391 121.634 121.223 0.033 0.000 2.592 59 L HA 0.168 4.477 4.340 -0.051 0.000 0.227 59 L C 1.341 178.211 176.870 -0.001 0.000 1.127 59 L CA 0.766 55.616 54.840 0.016 0.000 0.884 59 L CB -0.836 41.240 42.059 0.028 0.000 1.065 59 L HN 0.289 nan 8.230 nan 0.000 0.457 60 E N 0.578 120.769 120.200 -0.014 0.000 3.955 60 E HA -0.186 4.133 4.350 -0.051 0.000 0.259 60 E C 0.550 177.131 176.600 -0.030 0.000 1.303 60 E CA -0.173 56.200 56.400 -0.046 0.000 1.282 60 E CB -0.254 29.392 29.700 -0.089 0.000 1.117 60 E HN 0.370 nan 8.360 nan 0.000 0.414 61 D N 0.612 121.009 120.400 -0.005 0.000 2.357 61 D HA -0.121 4.488 4.640 -0.051 0.000 0.216 61 D C 1.015 177.312 176.300 -0.006 0.000 0.973 61 D CA 0.607 54.604 54.000 -0.005 0.000 0.912 61 D CB -0.157 40.640 40.800 -0.005 0.000 0.900 61 D HN 0.368 nan 8.370 nan 0.000 0.501 62 G N 1.322 110.117 108.800 -0.007 0.000 2.562 62 G HA2 0.065 3.994 3.960 -0.051 0.000 0.233 62 G HA3 0.065 3.994 3.960 -0.051 0.000 0.233 62 G C 0.150 175.044 174.900 -0.009 0.000 1.266 62 G CA -0.371 44.724 45.100 -0.009 0.000 0.852 62 G HN 0.195 nan 8.290 nan 0.000 0.581 63 K N -0.252 120.142 120.400 -0.010 0.000 2.144 63 K HA 0.598 4.888 4.320 -0.051 0.000 0.270 63 K C -0.927 175.666 176.600 -0.011 0.000 1.005 63 K CA -0.902 55.379 56.287 -0.010 0.000 0.932 63 K CB 2.066 34.559 32.500 -0.011 0.000 1.021 63 K HN 0.138 nan 8.250 nan 0.000 0.462 64 V N 2.959 122.868 119.914 -0.008 0.000 2.448 64 V HA 0.253 4.342 4.120 -0.051 0.000 0.295 64 V C -0.658 175.436 176.094 -0.001 0.000 1.025 64 V CA -0.645 61.651 62.300 -0.007 0.000 0.859 64 V CB 1.224 33.047 31.823 -0.001 0.000 0.988 64 V HN 0.839 nan 8.190 nan 0.000 0.431 65 Q N 2.996 122.796 119.800 -0.000 0.000 2.451 65 Q HA 0.751 5.060 4.340 -0.051 0.000 0.281 65 Q C -1.629 174.387 176.000 0.027 0.000 1.099 65 Q CA -0.927 54.886 55.803 0.017 0.000 0.806 65 Q CB 3.222 31.966 28.738 0.010 0.000 1.419 65 Q HN 0.460 nan 8.270 nan 0.000 0.427 66 V N 1.899 121.852 119.914 0.066 0.000 2.495 66 V HA 0.378 4.467 4.120 -0.051 0.000 0.298 66 V C -0.971 175.196 176.094 0.122 0.000 1.031 66 V CA -0.721 61.626 62.300 0.079 0.000 0.871 66 V CB 1.655 33.519 31.823 0.068 0.000 0.988 66 V HN 0.545 nan 8.190 nan 0.000 0.432 67 L N 6.581 127.851 121.223 0.078 0.000 2.295 67 L HA 0.675 4.984 4.340 -0.051 0.000 0.285 67 L C -0.764 176.181 176.870 0.126 0.000 1.035 67 L CA 0.306 55.192 54.840 0.076 0.000 0.806 67 L CB 1.098 43.136 42.059 -0.034 0.000 1.214 67 L HN 0.534 nan 8.230 nan 0.000 0.426 68 L N 4.023 125.355 121.223 0.182 0.000 2.323 68 L HA 0.614 4.924 4.340 -0.051 0.000 0.265 68 L C 0.980 177.962 176.870 0.186 0.000 1.012 68 L CA -0.590 54.367 54.840 0.194 0.000 0.820 68 L CB 1.913 44.098 42.059 0.210 0.000 1.334 68 L HN 0.773 nan 8.230 nan 0.000 0.427 69 G N 1.257 110.175 108.800 0.196 0.000 2.179 69 G HA2 -0.185 3.745 3.960 -0.051 0.000 0.257 69 G HA3 -0.185 3.745 3.960 -0.051 0.000 0.257 69 G C 0.063 175.156 174.900 0.322 0.000 1.010 69 G CA 0.356 45.578 45.100 0.203 0.000 0.736 69 G HN 0.901 nan 8.290 nan 0.000 0.513 70 A N -1.040 121.979 122.820 0.332 0.000 2.325 70 A HA 0.839 5.129 4.320 -0.051 0.000 0.333 70 A C 0.605 178.438 177.584 0.415 0.000 1.155 70 A CA 0.392 52.629 52.037 0.334 0.000 0.814 70 A CB 1.037 20.121 19.000 0.140 0.000 1.206 70 A HN 0.591 nan 8.150 nan 0.000 0.482 71 H N 0.817 120.002 119.070 0.191 0.000 2.381 71 H HA 0.240 4.765 4.556 -0.053 0.000 0.252 71 H C 0.268 175.766 175.328 0.284 0.000 0.920 71 H CA 0.947 57.064 56.048 0.114 0.000 1.100 71 H CB 0.663 30.284 29.762 -0.235 0.000 1.435 71 H HN 0.605 nan 8.280 nan 0.000 0.454 72 S N 0.957 116.754 115.700 0.161 0.000 2.442 72 S HA 0.258 4.697 4.470 -0.051 0.000 0.297 72 S C 1.210 175.807 174.600 -0.005 0.000 1.131 72 S CA -0.650 57.597 58.200 0.078 0.000 1.092 72 S CB 0.916 64.172 63.200 0.093 0.000 0.998 72 S HN 0.382 nan 8.310 nan 0.000 0.478 73 L N 4.115 125.269 121.223 -0.116 0.000 2.291 73 L HA -0.006 4.304 4.340 -0.051 0.000 0.214 73 L C 2.382 179.183 176.870 -0.115 0.000 1.120 73 L CA 1.155 55.851 54.840 -0.240 0.000 0.799 73 L CB -0.341 41.495 42.059 -0.372 0.000 0.925 73 L HN 0.826 nan 8.230 nan 0.000 0.446 74 S N -2.591 113.076 115.700 -0.056 0.000 2.510 74 S HA 0.076 4.515 4.470 -0.051 0.000 0.230 74 S C 0.961 175.556 174.600 -0.007 0.000 1.066 74 S CA -0.485 57.697 58.200 -0.030 0.000 0.941 74 S CB -0.013 63.176 63.200 -0.019 0.000 0.829 74 S HN 0.124 nan 8.310 nan 0.000 0.530 75 Q N 3.579 123.386 119.800 0.012 0.000 2.364 75 Q HA 0.360 4.670 4.340 -0.051 0.000 0.267 75 Q C -2.518 173.500 176.000 0.031 0.000 0.999 75 Q CA -2.062 53.756 55.803 0.025 0.000 0.886 75 Q CB -0.285 28.478 28.738 0.041 0.000 1.243 75 Q HN 0.373 nan 8.270 nan 0.000 0.415 76 P HA 0.106 nan 4.420 nan 0.000 0.271 76 P C -0.864 176.461 177.300 0.043 0.000 1.220 76 P CA 0.071 63.185 63.100 0.024 0.000 0.768 76 P CB 0.794 32.502 31.700 0.012 0.000 0.848 77 E N 4.212 124.444 120.200 0.053 0.000 2.272 77 E HA 0.267 4.586 4.350 -0.051 0.000 0.269 77 E C -1.889 174.734 176.600 0.038 0.000 0.877 77 E CA -1.989 54.455 56.400 0.073 0.000 0.755 77 E CB 1.544 31.334 29.700 0.150 0.000 1.192 77 E HN 0.211 nan 8.360 nan 0.000 0.422 78 P HA -0.235 nan 4.420 nan 0.000 0.217 78 P C 1.042 178.327 177.300 -0.025 0.000 1.148 78 P CA 1.360 64.454 63.100 -0.010 0.000 0.828 78 P CB 0.223 31.911 31.700 -0.020 0.000 0.783 79 S N -2.299 113.373 115.700 -0.047 0.000 2.496 79 S HA 0.048 4.488 4.470 -0.051 0.000 0.224 79 S C 0.889 175.497 174.600 0.013 0.000 0.996 79 S CA 0.117 58.281 58.200 -0.060 0.000 0.927 79 S CB -0.531 62.540 63.200 -0.214 0.000 0.774 79 S HN 0.067 nan 8.310 nan 0.000 0.524 80 K N 1.721 122.145 120.400 0.040 0.000 2.448 80 K HA 0.315 4.605 4.320 -0.051 0.000 0.278 80 K C -0.152 176.459 176.600 0.018 0.000 1.009 80 K CA 0.207 56.528 56.287 0.055 0.000 0.995 80 K CB 0.463 32.992 32.500 0.049 0.000 0.917 80 K HN 0.244 nan 8.250 nan 0.000 0.481 81 R N 2.548 123.066 120.500 0.029 0.000 2.536 81 R HA 0.236 4.546 4.340 -0.051 0.000 0.269 81 R C -2.033 174.225 176.300 -0.070 0.000 1.113 81 R CA -0.654 55.401 56.100 -0.074 0.000 0.948 81 R CB 0.748 30.985 30.300 -0.105 0.000 1.237 81 R HN 0.414 nan 8.270 nan 0.000 0.441 82 L N 4.635 125.749 121.223 -0.181 0.000 2.289 82 L HA 0.545 4.854 4.340 -0.051 0.000 0.285 82 L C -1.538 175.201 176.870 -0.220 0.000 1.049 82 L CA -0.113 54.669 54.840 -0.098 0.000 0.804 82 L CB 0.896 42.906 42.059 -0.082 0.000 1.195 82 L HN 0.642 nan 8.230 nan 0.000 0.428 83 Y N 2.773 123.060 120.300 -0.022 0.000 2.425 83 Y HA 0.422 4.944 4.550 -0.047 0.000 0.344 83 Y C 0.090 175.968 175.900 -0.036 0.000 0.969 83 Y CA -1.007 57.075 58.100 -0.029 0.000 1.052 83 Y CB 1.468 39.910 38.460 -0.031 0.000 1.215 83 Y HN 0.565 nan 8.280 nan 0.000 0.451 84 D N 1.214 121.676 120.400 0.104 0.000 2.377 84 D HA 0.344 4.953 4.640 -0.051 0.000 0.245 84 D C -0.743 175.575 176.300 0.030 0.000 1.196 84 D CA -0.009 54.017 54.000 0.042 0.000 0.962 84 D CB 1.804 42.610 40.800 0.011 0.000 1.127 84 D HN 0.163 nan 8.370 nan 0.000 0.471 85 V N 1.592 121.503 119.914 -0.004 0.000 2.495 85 V HA 0.138 4.228 4.120 -0.051 0.000 0.298 85 V C 1.224 177.285 176.094 -0.054 0.000 1.031 85 V CA -0.482 61.794 62.300 -0.040 0.000 0.871 85 V CB 1.831 33.637 31.823 -0.028 0.000 0.988 85 V HN 0.438 nan 8.190 nan 0.000 0.432 86 L N 3.856 125.020 121.223 -0.098 0.000 2.127 86 L HA 0.211 4.521 4.340 -0.051 0.000 0.203 86 L C 0.968 177.794 176.870 -0.074 0.000 1.080 86 L CA 1.035 55.820 54.840 -0.092 0.000 0.768 86 L CB 0.032 42.012 42.059 -0.132 0.000 0.924 86 L HN 0.733 nan 8.230 nan 0.000 0.444 87 R N -0.599 119.844 120.500 -0.095 0.000 2.566 87 R HA 0.675 4.985 4.340 -0.051 0.000 0.271 87 R C -1.414 174.897 176.300 0.018 0.000 1.071 87 R CA -0.650 55.435 56.100 -0.026 0.000 0.915 87 R CB 1.505 31.808 30.300 0.006 0.000 1.228 87 R HN -0.140 nan 8.270 nan 0.000 0.449 88 A N 2.719 125.574 122.820 0.058 0.000 2.267 88 A HA 0.518 4.808 4.320 -0.051 0.000 0.315 88 A C -0.630 177.035 177.584 0.134 0.000 1.297 88 A CA -0.768 51.327 52.037 0.097 0.000 0.865 88 A CB 1.224 20.265 19.000 0.067 0.000 1.165 88 A HN 0.433 nan 8.150 nan 0.000 0.513 89 V N 6.489 126.521 119.914 0.197 0.000 2.259 89 V HA 0.293 4.382 4.120 -0.051 0.000 0.267 89 V C -2.008 174.261 176.094 0.292 0.000 1.051 89 V CA -1.341 61.088 62.300 0.215 0.000 0.830 89 V CB 0.891 32.833 31.823 0.198 0.000 1.080 89 V HN 0.817 nan 8.190 nan 0.000 0.467 90 P HA 0.141 nan 4.420 nan 0.000 0.274 90 P C -0.360 177.062 177.300 0.203 0.000 1.237 90 P CA -0.330 62.895 63.100 0.208 0.000 0.793 90 P CB 0.788 32.555 31.700 0.111 0.000 0.977 91 H N 2.905 121.904 119.070 -0.120 0.000 2.928 91 H HA 0.058 4.583 4.556 -0.052 0.000 0.338 91 H C -1.320 173.838 175.328 -0.283 0.000 1.047 91 H CA -0.496 55.181 56.048 -0.618 0.000 1.435 91 H CB 0.252 29.459 29.762 -0.925 0.000 1.428 91 H HN 0.263 nan 8.280 nan 0.000 0.590 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.120 177.373 177.300 -0.079 0.000 1.146 92 P CA 1.423 64.400 63.100 -0.206 0.000 0.813 92 P CB 0.323 31.869 31.700 -0.256 0.000 0.778 93 D N -1.419 119.000 120.400 0.032 0.000 2.388 93 D HA 0.054 4.663 4.640 -0.051 0.000 0.221 93 D C 0.335 176.686 176.300 0.085 0.000 1.133 93 D CA 0.273 54.254 54.000 -0.032 0.000 0.831 93 D CB 0.046 40.621 40.800 -0.376 0.000 0.962 93 D HN 0.237 nan 8.370 nan 0.000 0.502 94 S N -0.006 115.756 115.700 0.104 0.000 2.601 94 S HA 0.501 4.940 4.470 -0.051 0.000 0.271 94 S C 0.055 174.701 174.600 0.077 0.000 1.305 94 S CA -0.620 57.654 58.200 0.122 0.000 1.022 94 S CB 2.230 65.494 63.200 0.108 0.000 0.940 94 S HN 0.001 nan 8.310 nan 0.000 0.525 95 Q N 0.789 120.640 119.800 0.085 0.000 2.421 95 Q HA 0.383 4.693 4.340 -0.051 0.000 0.280 95 Q C -2.079 173.873 176.000 -0.080 0.000 1.085 95 Q CA -2.317 53.492 55.803 0.010 0.000 0.807 95 Q CB 2.307 31.064 28.738 0.032 0.000 1.405 95 Q HN 0.462 nan 8.270 nan 0.000 0.419 96 P HA -0.190 nan 4.420 nan 0.000 0.218 96 P C 0.186 177.415 177.300 -0.118 0.000 1.149 96 P CA 1.537 64.478 63.100 -0.265 0.000 0.817 96 P CB 0.229 31.835 31.700 -0.157 0.000 0.785 97 D N -1.330 119.058 120.400 -0.020 0.000 2.460 97 D HA 0.091 4.701 4.640 -0.051 0.000 0.229 97 D C -0.133 176.205 176.300 0.064 0.000 1.170 97 D CA -0.127 53.891 54.000 0.029 0.000 0.827 97 D CB -0.043 40.764 40.800 0.011 0.000 0.973 97 D HN -0.012 nan 8.370 nan 0.000 0.496 98 T N 0.228 114.857 114.554 0.124 0.000 2.868 98 T HA 0.411 4.731 4.350 -0.051 0.000 0.306 98 T C 0.503 175.256 174.700 0.090 0.000 1.224 98 T CA -0.812 61.339 62.100 0.084 0.000 1.012 98 T CB 1.468 70.372 68.868 0.060 0.000 1.221 98 T HN 0.168 nan 8.240 nan 0.000 0.499 99 I N -0.942 119.593 120.570 -0.059 0.000 3.976 99 I HA 0.529 4.669 4.170 -0.051 0.000 0.337 99 I C -0.124 175.862 176.117 -0.218 0.000 1.359 99 I CA -0.365 60.813 61.300 -0.204 0.000 1.098 99 I CB 0.287 38.150 38.000 -0.229 0.000 1.027 99 I HN 0.255 nan 8.210 nan 0.000 0.394 100 D N 2.078 122.370 120.400 -0.180 0.000 2.264 100 D HA 0.165 4.775 4.640 -0.051 0.000 0.249 100 D C 0.309 176.422 176.300 -0.311 0.000 1.070 100 D CA 0.041 53.831 54.000 -0.350 0.000 0.912 100 D CB 0.458 40.988 40.800 -0.449 0.000 1.193 100 D HN 0.283 nan 8.370 nan 0.000 0.427 101 H N 0.159 119.117 119.070 -0.187 0.000 2.861 101 H HA -0.199 4.326 4.556 -0.052 0.000 0.289 101 H C -0.134 174.955 175.328 -0.398 0.000 1.176 101 H CA 0.562 56.344 56.048 -0.444 0.000 1.146 101 H CB -1.665 27.834 29.762 -0.438 0.000 1.330 101 H HN 0.420 nan 8.280 nan 0.000 0.379 102 D N 0.928 121.179 120.400 -0.247 0.000 2.885 102 D HA 0.289 4.898 4.640 -0.051 0.000 0.234 102 D C 0.253 176.449 176.300 -0.173 0.000 1.129 102 D CA 0.086 53.984 54.000 -0.169 0.000 0.991 102 D CB -0.383 40.254 40.800 -0.271 0.000 1.137 102 D HN 0.372 nan 8.370 nan 0.000 0.459 103 L N 1.089 122.193 121.223 -0.198 0.000 2.333 103 L HA 0.641 4.950 4.340 -0.051 0.000 0.269 103 L C -0.803 176.118 176.870 0.084 0.000 1.010 103 L CA -1.375 53.402 54.840 -0.106 0.000 0.818 103 L CB 1.950 43.880 42.059 -0.216 0.000 1.306 103 L HN 0.070 nan 8.230 nan 0.000 0.430 104 L N 2.279 123.611 121.223 0.182 0.000 2.493 104 L HA 0.566 4.875 4.340 -0.051 0.000 0.265 104 L C -1.792 175.215 176.870 0.227 0.000 0.954 104 L CA -0.016 54.966 54.840 0.237 0.000 0.844 104 L CB 1.995 44.141 42.059 0.146 0.000 1.302 104 L HN 0.406 nan 8.230 nan 0.000 0.405 105 L N 5.132 126.501 121.223 0.243 0.000 2.329 105 L HA 0.610 4.919 4.340 -0.051 0.000 0.279 105 L C -1.260 175.807 176.870 0.329 0.000 1.014 105 L CA -0.789 54.173 54.840 0.203 0.000 0.814 105 L CB 1.785 43.810 42.059 -0.057 0.000 1.257 105 L HN 0.430 nan 8.230 nan 0.000 0.424 106 L N 3.525 124.950 121.223 0.336 0.000 2.349 106 L HA 0.416 4.725 4.340 -0.051 0.000 0.278 106 L C -0.187 176.653 176.870 -0.050 0.000 0.996 106 L CA -0.147 54.787 54.840 0.156 0.000 0.825 106 L CB 1.547 43.652 42.059 0.077 0.000 1.243 106 L HN 0.584 nan 8.230 nan 0.000 0.412 107 Q N 2.324 121.861 119.800 -0.437 0.000 2.296 107 Q HA 0.407 4.717 4.340 -0.051 0.000 0.257 107 Q C -0.740 174.968 176.000 -0.487 0.000 0.942 107 Q CA -0.887 54.328 55.803 -0.980 0.000 0.939 107 Q CB 1.264 29.177 28.738 -1.375 0.000 1.198 107 Q HN 0.388 nan 8.270 nan 0.000 0.429 108 L N 2.333 123.298 121.223 -0.429 0.000 2.467 108 L HA -0.017 4.292 4.340 -0.051 0.000 0.270 108 L C 1.591 178.351 176.870 -0.183 0.000 1.205 108 L CA 0.906 55.595 54.840 -0.251 0.000 0.828 108 L CB 1.001 42.859 42.059 -0.336 0.000 1.101 108 L HN 0.903 nan 8.230 nan 0.000 0.479 109 S N 0.599 116.273 115.700 -0.043 0.000 2.442 109 S HA -0.080 4.359 4.470 -0.051 0.000 0.236 109 S C 0.220 174.813 174.600 -0.012 0.000 1.007 109 S CA 0.960 59.148 58.200 -0.019 0.000 0.965 109 S CB -0.488 62.731 63.200 0.031 0.000 0.773 109 S HN 0.742 nan 8.310 nan 0.000 0.504 110 E N -0.816 119.395 120.200 0.019 0.000 2.388 110 E HA 0.451 4.771 4.350 -0.051 0.000 0.280 110 E C -1.606 174.984 176.600 -0.016 0.000 1.019 110 E CA -1.325 55.085 56.400 0.017 0.000 0.806 110 E CB 0.670 30.416 29.700 0.077 0.000 1.246 110 E HN -0.026 nan 8.360 nan 0.000 0.443 111 K N 0.651 121.033 120.400 -0.030 0.000 2.559 111 K HA 0.202 4.491 4.320 -0.051 0.000 0.279 111 K C 0.030 176.607 176.600 -0.038 0.000 0.967 111 K CA 0.691 56.947 56.287 -0.052 0.000 1.000 111 K CB 0.282 32.778 32.500 -0.007 0.000 0.890 111 K HN 0.560 nan 8.250 nan 0.000 0.501 112 A N 2.046 124.788 122.820 -0.129 0.000 2.322 112 A HA 0.172 4.462 4.320 -0.051 0.000 0.269 112 A C -0.162 177.462 177.584 0.067 0.000 1.094 112 A CA -0.369 51.596 52.037 -0.121 0.000 0.807 112 A CB 0.503 19.365 19.000 -0.229 0.000 1.047 112 A HN 0.623 nan 8.150 nan 0.000 0.487 113 T N 3.365 118.025 114.554 0.176 0.000 2.794 113 T HA 0.394 4.713 4.350 -0.051 0.000 0.304 113 T C 0.216 174.967 174.700 0.085 0.000 0.973 113 T CA 0.104 62.275 62.100 0.118 0.000 0.972 113 T CB -0.626 68.313 68.868 0.118 0.000 0.952 113 T HN 0.403 nan 8.240 nan 0.000 0.509 114 L N 2.774 124.031 121.223 0.057 0.000 2.439 114 L HA 0.658 4.967 4.340 -0.051 0.000 0.269 114 L C 1.092 177.984 176.870 0.037 0.000 1.179 114 L CA -0.212 54.657 54.840 0.048 0.000 0.828 114 L CB 0.323 42.407 42.059 0.042 0.000 1.106 114 L HN 0.742 nan 8.230 nan 0.000 0.467 119 A N 0.060 122.857 122.820 -0.038 0.000 2.348 119 A HA 0.541 4.831 4.320 -0.051 0.000 0.224 119 A C 0.236 177.841 177.584 0.035 0.000 1.227 119 A CA 0.513 52.526 52.037 -0.041 0.000 0.885 119 A CB 0.526 19.370 19.000 -0.261 0.000 0.933 119 A HN 0.048 nan 8.150 nan 0.000 0.506 120 V N 0.231 120.170 119.914 0.042 0.000 2.509 120 V HA 0.570 4.659 4.120 -0.051 0.000 0.289 120 V C -0.481 175.658 176.094 0.076 0.000 1.026 120 V CA -0.525 61.818 62.300 0.073 0.000 0.872 120 V CB 1.289 33.159 31.823 0.079 0.000 1.017 120 V HN 0.503 nan 8.190 nan 0.000 0.436 121 R N 4.907 125.469 120.500 0.103 0.000 2.594 121 R HA 0.591 4.901 4.340 -0.051 0.000 0.265 121 R C -3.173 173.221 176.300 0.158 0.000 1.070 121 R CA -1.516 54.650 56.100 0.109 0.000 0.909 121 R CB 3.341 33.699 30.300 0.096 0.000 1.243 121 R HN 0.421 nan 8.270 nan 0.000 0.455 122 P HA 0.158 nan 4.420 nan 0.000 0.275 122 P C -1.122 176.257 177.300 0.132 0.000 1.228 122 P CA -0.472 62.718 63.100 0.150 0.000 0.786 122 P CB 0.783 32.558 31.700 0.125 0.000 0.927 123 L N 3.367 124.659 121.223 0.115 0.000 2.664 123 L HA 0.854 5.164 4.340 -0.051 0.000 0.253 123 L C -1.381 175.512 176.870 0.038 0.000 1.293 123 L CA -0.376 54.463 54.840 -0.001 0.000 1.280 123 L CB 0.772 42.670 42.059 -0.269 0.000 1.993 123 L HN 0.611 nan 8.230 nan 0.000 0.577 124 W N -0.451 120.827 121.300 -0.038 0.000 3.167 124 W HA 0.608 5.241 4.660 -0.045 0.000 0.324 124 W C -1.218 175.292 176.519 -0.014 0.000 1.230 124 W CA -0.913 56.415 57.345 -0.029 0.000 1.184 124 W CB 0.254 29.710 29.460 -0.006 0.000 1.414 124 W HN 0.596 nan 8.180 nan 0.000 0.551 125 Q N 2.329 122.226 119.800 0.163 0.000 2.300 125 Q HA 0.210 4.520 4.340 -0.051 0.000 0.280 125 Q C 0.585 176.684 176.000 0.164 0.000 1.033 125 Q CA 0.993 56.847 55.803 0.085 0.000 0.903 125 Q CB 0.882 29.674 28.738 0.090 0.000 1.195 125 Q HN 0.669 nan 8.270 nan 0.000 0.386 126 R N 2.220 122.747 120.500 0.046 0.000 2.404 126 R HA 0.238 4.547 4.340 -0.051 0.000 0.237 126 R C -0.423 175.917 176.300 0.067 0.000 0.907 126 R CA -0.067 56.086 56.100 0.088 0.000 1.063 126 R CB 0.835 31.135 30.300 0.000 0.000 1.134 126 R HN 0.336 nan 8.270 nan 0.000 0.529 127 V N 2.296 122.236 119.914 0.042 0.000 2.385 127 V HA 0.061 4.150 4.120 -0.051 0.000 0.269 127 V C -0.234 175.885 176.094 0.041 0.000 1.043 127 V CA -0.686 61.632 62.300 0.030 0.000 0.906 127 V CB 1.169 32.999 31.823 0.013 0.000 0.995 127 V HN 0.009 nan 8.190 nan 0.000 0.467 128 D N 4.110 124.532 120.400 0.037 0.000 2.344 128 D HA 0.244 4.854 4.640 -0.051 0.000 0.253 128 D C -0.386 175.925 176.300 0.018 0.000 1.255 128 D CA 0.066 54.084 54.000 0.030 0.000 0.894 128 D CB 0.564 41.375 40.800 0.018 0.000 1.067 128 D HN 0.616 nan 8.370 nan 0.000 0.492 129 D N 1.069 121.478 120.400 0.015 0.000 2.272 129 D HA 0.329 4.939 4.640 -0.051 0.000 0.247 129 D C -0.317 175.992 176.300 0.014 0.000 0.990 129 D CA -0.651 53.359 54.000 0.017 0.000 0.931 129 D CB 1.696 42.505 40.800 0.015 0.000 1.195 129 D HN 0.044 nan 8.370 nan 0.000 0.477 130 V N 1.362 121.284 119.914 0.014 0.000 2.686 130 V HA 0.409 4.499 4.120 -0.051 0.000 0.295 130 V C 0.356 176.453 176.094 0.006 0.000 1.055 130 V CA -0.586 61.718 62.300 0.007 0.000 1.050 130 V CB 1.114 32.938 31.823 0.000 0.000 0.984 130 V HN 0.726 nan 8.190 nan 0.000 0.482 131 A N 7.761 130.583 122.820 0.003 0.000 2.492 131 A HA 0.476 4.766 4.320 -0.051 0.000 0.254 131 A C -2.235 175.351 177.584 0.003 0.000 1.091 131 A CA -1.058 50.981 52.037 0.004 0.000 0.768 131 A CB -0.319 18.683 19.000 0.002 0.000 1.028 131 A HN 0.696 nan 8.150 nan 0.000 0.498 132 P HA 0.252 nan 4.420 nan 0.000 0.266 132 P C 1.199 178.502 177.300 0.004 0.000 1.193 132 P CA 1.816 64.921 63.100 0.008 0.000 0.770 132 P CB 0.713 32.421 31.700 0.013 0.000 0.836 133 G N 1.089 109.890 108.800 0.002 0.000 2.284 133 G HA2 -0.225 3.704 3.960 -0.051 0.000 0.230 133 G HA3 -0.225 3.704 3.960 -0.051 0.000 0.230 133 G C 0.311 175.208 174.900 -0.005 0.000 1.021 133 G CA 0.081 45.181 45.100 -0.000 0.000 0.619 133 G HN 0.615 nan 8.290 nan 0.000 0.510 134 T N 2.332 116.882 114.554 -0.008 0.000 2.902 134 T HA 0.441 4.761 4.350 -0.051 0.000 0.301 134 T C 0.659 175.347 174.700 -0.020 0.000 1.012 134 T CA 0.228 62.320 62.100 -0.012 0.000 1.151 134 T CB 1.039 69.899 68.868 -0.013 0.000 0.946 134 T HN 0.365 nan 8.240 nan 0.000 0.542 135 L N 3.660 124.872 121.223 -0.018 0.000 2.281 135 L HA 0.346 4.655 4.340 -0.051 0.000 0.285 135 L C -0.055 176.797 176.870 -0.030 0.000 1.074 135 L CA -0.591 54.234 54.840 -0.024 0.000 0.817 135 L CB 0.520 42.570 42.059 -0.015 0.000 1.168 135 L HN 0.728 nan 8.230 nan 0.000 0.434 136 c N 1.903 120.472 118.600 -0.052 0.000 2.456 136 c HA 0.382 4.921 4.570 -0.051 0.000 0.325 136 c C 0.003 174.061 174.090 -0.054 0.000 1.217 136 c CA -0.908 55.383 56.329 -0.064 0.000 1.687 136 c CB 1.553 43.992 42.510 -0.119 0.000 2.270 136 c HN 0.672 nan 8.230 nan 0.000 0.499 137 D N 1.046 121.438 120.400 -0.014 0.000 2.198 137 D HA 0.596 5.205 4.640 -0.051 0.000 0.245 137 D C -0.841 175.474 176.300 0.025 0.000 1.079 137 D CA 0.075 54.100 54.000 0.041 0.000 0.854 137 D CB 1.065 41.929 40.800 0.107 0.000 1.148 137 D HN 0.326 nan 8.370 nan 0.000 0.456 138 V N 2.304 122.237 119.914 0.032 0.000 2.540 138 V HA 0.851 4.941 4.120 -0.051 0.000 0.302 138 V C 0.037 176.173 176.094 0.071 0.000 1.035 138 V CA -0.946 61.375 62.300 0.036 0.000 0.873 138 V CB 1.198 33.036 31.823 0.024 0.000 0.992 138 V HN 0.725 nan 8.190 nan 0.000 0.428 139 A N 2.816 125.667 122.820 0.051 0.000 2.413 139 A HA 1.078 5.367 4.320 -0.051 0.000 0.307 139 A C 0.030 177.551 177.584 -0.105 0.000 1.087 139 A CA -0.063 51.956 52.037 -0.031 0.000 0.750 139 A CB 2.107 21.049 19.000 -0.096 0.000 1.296 139 A HN 1.585 nan 8.150 nan 0.000 0.423 140 G N -0.981 107.668 108.800 -0.251 0.000 2.441 140 G HA2 0.449 4.378 3.960 -0.051 0.000 0.294 140 G HA3 0.449 4.378 3.960 -0.051 0.000 0.294 140 G C -0.899 173.756 174.900 -0.409 0.000 1.393 140 G CA -0.391 44.564 45.100 -0.242 0.000 0.796 140 G HN 0.688 nan 8.290 nan 0.000 0.494 141 W N 0.731 121.925 121.300 -0.177 0.000 2.846 141 W HA 0.360 4.991 4.660 -0.049 0.000 0.391 141 W C 1.006 177.375 176.519 -0.249 0.000 1.011 141 W CA -0.090 57.059 57.345 -0.328 0.000 1.832 141 W CB 1.075 30.130 29.460 -0.675 0.000 1.151 141 W HN 0.796 nan 8.180 nan 0.000 0.582 142 G N 0.836 109.685 108.800 0.080 0.000 2.621 142 G HA2 0.279 4.209 3.960 -0.051 0.000 0.271 142 G HA3 0.279 4.209 3.960 -0.051 0.000 0.271 142 G C 0.109 175.037 174.900 0.046 0.000 1.236 142 G CA -0.639 44.524 45.100 0.106 0.000 0.958 142 G HN -0.187 nan 8.290 nan 0.000 0.512 143 I N 0.018 120.611 120.570 0.039 0.000 3.214 143 I HA -0.138 4.002 4.170 -0.051 0.000 0.332 143 I C 1.579 177.676 176.117 -0.033 0.000 1.225 143 I CA 0.126 61.425 61.300 -0.001 0.000 1.453 143 I CB 0.270 38.259 38.000 -0.019 0.000 1.321 143 I HN 0.097 nan 8.210 nan 0.000 0.518 144 V N 6.574 126.467 119.914 -0.036 0.000 2.992 144 V HA -0.012 4.078 4.120 -0.051 0.000 0.250 144 V C 0.671 176.721 176.094 -0.074 0.000 1.090 144 V CA 1.288 63.560 62.300 -0.047 0.000 1.101 144 V CB -0.180 31.626 31.823 -0.027 0.000 0.743 144 V HN 1.002 nan 8.190 nan 0.000 0.468 145 N N -3.205 115.441 118.700 -0.089 0.000 3.316 145 N HA 0.176 4.885 4.740 -0.051 0.000 0.300 145 N C 0.447 175.851 175.510 -0.176 0.000 1.567 145 N CA -0.613 52.363 53.050 -0.124 0.000 0.821 145 N CB 0.261 38.730 38.487 -0.030 0.000 1.748 145 N HN -0.098 nan 8.380 nan 0.000 0.603 146 H N -0.994 118.083 119.070 0.012 0.000 2.529 146 H HA 0.346 4.872 4.556 -0.050 0.000 0.277 146 H C 0.618 175.954 175.328 0.013 0.000 0.999 146 H CA 0.862 56.918 56.048 0.013 0.000 1.256 146 H CB -0.070 29.698 29.762 0.010 0.000 1.402 146 H HN 0.659 nan 8.280 nan 0.000 0.566 150 R N 1.401 121.907 120.500 0.010 0.000 2.421 150 R HA 0.327 4.636 4.340 -0.051 0.000 0.305 150 R C -0.294 176.012 176.300 0.012 0.000 1.039 150 R CA -0.055 56.052 56.100 0.011 0.000 1.003 150 R CB 0.289 30.594 30.300 0.008 0.000 0.959 150 R HN 0.125 nan 8.270 nan 0.000 0.427 151 R N 5.784 126.296 120.500 0.021 0.000 2.312 151 R HA 0.341 4.651 4.340 -0.051 0.000 0.311 151 R C -1.914 174.401 176.300 0.026 0.000 1.004 151 R CA -1.686 54.432 56.100 0.029 0.000 0.902 151 R CB 1.357 31.682 30.300 0.040 0.000 1.073 151 R HN 0.586 nan 8.270 nan 0.000 0.457 152 P HA 0.104 nan 4.420 nan 0.000 0.278 152 P C -0.537 176.801 177.300 0.063 0.000 1.266 152 P CA -0.239 62.882 63.100 0.034 0.000 0.807 152 P CB 1.118 32.828 31.700 0.016 0.000 1.094 153 D N -0.995 119.436 120.400 0.053 0.000 2.388 153 D HA 0.048 4.657 4.640 -0.051 0.000 0.208 153 D C -0.005 176.357 176.300 0.103 0.000 1.035 153 D CA 0.542 54.572 54.000 0.050 0.000 0.875 153 D CB 0.397 41.210 40.800 0.021 0.000 0.984 153 D HN 0.202 nan 8.370 nan 0.000 0.508 154 S N -0.035 115.694 115.700 0.049 0.000 2.578 154 S HA 0.410 4.850 4.470 -0.051 0.000 0.301 154 S C -0.845 173.572 174.600 -0.304 0.000 1.091 154 S CA -0.788 57.329 58.200 -0.139 0.000 1.032 154 S CB 1.799 64.862 63.200 -0.229 0.000 1.064 154 S HN 0.199 nan 8.310 nan 0.000 0.508 155 L N 3.386 124.175 121.223 -0.723 0.000 2.499 155 L HA 0.168 4.478 4.340 -0.051 0.000 0.273 155 L C -0.037 176.564 176.870 -0.448 0.000 1.195 155 L CA 1.054 55.319 54.840 -0.958 0.000 0.882 155 L CB 0.065 41.579 42.059 -0.908 0.000 1.133 155 L HN 0.540 nan 8.230 nan 0.000 0.483 156 Q N 3.896 123.480 119.800 -0.360 0.000 2.418 156 Q HA 0.565 4.874 4.340 -0.051 0.000 0.276 156 Q C -1.133 174.859 176.000 -0.012 0.000 1.081 156 Q CA -0.633 55.103 55.803 -0.113 0.000 0.864 156 Q CB 2.174 30.849 28.738 -0.105 0.000 1.384 156 Q HN 0.948 nan 8.270 nan 0.000 0.467 157 H N -3.178 115.818 119.070 -0.122 0.000 3.024 157 H HA 0.685 5.210 4.556 -0.052 0.000 0.324 157 H C -1.375 173.920 175.328 -0.055 0.000 1.347 157 H CA -1.034 54.959 56.048 -0.091 0.000 1.182 157 H CB 0.681 30.392 29.762 -0.086 0.000 1.889 157 H HN 0.414 nan 8.280 nan 0.000 0.528 158 V N 0.361 120.159 119.914 -0.194 0.000 3.049 158 V HA 0.594 4.684 4.120 -0.051 0.000 0.309 158 V C -1.286 174.735 176.094 -0.121 0.000 1.148 158 V CA -1.069 61.091 62.300 -0.233 0.000 0.990 158 V CB 1.906 33.660 31.823 -0.115 0.000 1.039 158 V HN 0.703 nan 8.190 nan 0.000 0.430 159 L N 3.255 124.409 121.223 -0.115 0.000 2.287 159 L HA 0.699 5.008 4.340 -0.051 0.000 0.287 159 L C -0.552 176.287 176.870 -0.052 0.000 1.022 159 L CA -0.034 54.773 54.840 -0.054 0.000 0.814 159 L CB 0.967 43.003 42.059 -0.039 0.000 1.217 159 L HN 0.665 nan 8.230 nan 0.000 0.420 160 L N 5.952 127.143 121.223 -0.053 0.000 2.354 160 L HA 0.667 4.977 4.340 -0.051 0.000 0.269 160 L C -2.360 174.483 176.870 -0.045 0.000 1.005 160 L CA -1.945 52.868 54.840 -0.044 0.000 0.819 160 L CB 2.180 44.212 42.059 -0.045 0.000 1.311 160 L HN 0.402 nan 8.230 nan 0.000 0.423 161 P HA 0.219 nan 4.420 nan 0.000 0.286 161 P C -0.795 176.495 177.300 -0.017 0.000 1.261 161 P CA -0.485 62.604 63.100 -0.020 0.000 0.821 161 P CB 1.331 33.026 31.700 -0.007 0.000 1.013 162 V N 4.087 123.990 119.914 -0.018 0.000 2.530 162 V HA 0.158 4.247 4.120 -0.051 0.000 0.282 162 V C 0.579 176.679 176.094 0.010 0.000 1.048 162 V CA -0.173 62.122 62.300 -0.008 0.000 0.997 162 V CB 0.098 31.914 31.823 -0.012 0.000 0.987 162 V HN 0.346 nan 8.190 nan 0.000 0.477 163 L N 2.986 124.223 121.223 0.023 0.000 2.360 163 L HA 0.474 4.783 4.340 -0.051 0.000 0.271 163 L C 0.154 177.043 176.870 0.031 0.000 1.057 163 L CA -0.692 54.164 54.840 0.026 0.000 0.803 163 L CB 1.262 43.336 42.059 0.025 0.000 1.207 163 L HN 0.574 nan 8.230 nan 0.000 0.445 164 D N 0.549 120.968 120.400 0.032 0.000 2.424 164 D HA 0.014 4.624 4.640 -0.051 0.000 0.244 164 D C 1.107 177.432 176.300 0.041 0.000 1.134 164 D CA 0.152 54.172 54.000 0.033 0.000 0.881 164 D CB 0.980 41.799 40.800 0.032 0.000 1.191 164 D HN 0.372 nan 8.370 nan 0.000 0.445 165 R N 3.039 123.562 120.500 0.038 0.000 2.096 165 R HA -0.169 4.141 4.340 -0.051 0.000 0.235 165 R C 1.808 178.138 176.300 0.049 0.000 1.127 165 R CA 1.391 57.516 56.100 0.042 0.000 0.968 165 R CB -0.211 30.107 30.300 0.030 0.000 0.861 165 R HN 0.583 nan 8.270 nan 0.000 0.440 166 A N -0.187 122.658 122.820 0.042 0.000 1.940 166 A HA -0.162 4.128 4.320 -0.051 0.000 0.219 166 A C 2.076 179.696 177.584 0.061 0.000 1.176 166 A CA 2.103 54.166 52.037 0.042 0.000 0.631 166 A CB -0.695 18.323 19.000 0.031 0.000 0.814 166 A HN 0.439 nan 8.150 nan 0.000 0.446 167 T N -1.595 113.003 114.554 0.073 0.000 2.809 167 T HA -0.138 4.181 4.350 -0.051 0.000 0.260 167 T C 1.928 176.738 174.700 0.183 0.000 1.039 167 T CA 1.209 63.377 62.100 0.115 0.000 1.141 167 T CB -0.738 68.190 68.868 0.101 0.000 0.869 167 T HN 0.561 nan 8.240 nan 0.000 0.437 168 c N 2.241 120.911 118.600 0.116 0.000 2.422 168 c HA 0.027 4.566 4.570 -0.051 0.000 0.279 168 c C 1.216 175.400 174.090 0.157 0.000 1.305 168 c CA 0.292 56.681 56.329 0.100 0.000 1.757 168 c CB -1.401 41.160 42.510 0.085 0.000 1.962 168 c HN 0.369 nan 8.230 nan 0.000 0.499 169 N N 1.256 120.033 118.700 0.128 0.000 2.895 169 N HA 0.054 4.764 4.740 -0.051 0.000 0.277 169 N C 1.170 176.741 175.510 0.101 0.000 1.185 169 N CA 0.772 53.890 53.050 0.113 0.000 1.106 169 N CB 0.265 38.794 38.487 0.070 0.000 1.422 169 N HN 0.681 nan 8.380 nan 0.000 0.521 170 T N -2.049 112.461 114.554 -0.073 0.000 3.816 170 T HA -0.290 4.030 4.350 -0.051 0.000 0.228 170 T C 0.927 175.591 174.700 -0.060 0.000 1.109 170 T CA 1.587 63.633 62.100 -0.089 0.000 1.349 170 T CB -0.537 68.246 68.868 -0.142 0.000 0.612 170 T HN 0.444 nan 8.240 nan 0.000 0.658 171 H N 0.166 119.184 119.070 -0.086 0.000 4.199 171 H HA 0.381 4.907 4.556 -0.049 0.000 0.167 171 H C 1.709 176.908 175.328 -0.216 0.000 1.512 171 H CA -0.196 55.744 56.048 -0.180 0.000 1.274 171 H CB -0.271 29.415 29.762 -0.127 0.000 1.058 171 H HN 0.215 nan 8.280 nan 0.000 0.560 172 H N 1.290 120.446 119.070 0.143 0.000 2.543 172 H HA 0.020 4.545 4.556 -0.051 0.000 0.269 172 H C -0.125 175.226 175.328 0.039 0.000 1.005 172 H CA 0.406 56.484 56.048 0.050 0.000 1.146 172 H CB -0.285 29.480 29.762 0.004 0.000 1.353 172 H HN 0.476 nan 8.280 nan 0.000 0.595 173 D N 0.690 121.167 120.400 0.128 0.000 2.704 173 D HA -0.173 4.436 4.640 -0.051 0.000 0.232 173 D C 1.286 177.628 176.300 0.069 0.000 1.183 173 D CA 1.122 55.169 54.000 0.078 0.000 0.647 173 D CB -1.483 39.352 40.800 0.058 0.000 1.013 173 D HN 0.747 nan 8.370 nan 0.000 0.415 174 G N -0.830 108.015 108.800 0.076 0.000 2.203 174 G HA2 -0.254 3.676 3.960 -0.051 0.000 0.263 174 G HA3 -0.254 3.676 3.960 -0.051 0.000 0.263 174 G C 1.143 176.063 174.900 0.033 0.000 1.012 174 G CA 0.934 46.064 45.100 0.049 0.000 0.749 174 G HN 1.147 nan 8.290 nan 0.000 0.512 175 A N -0.621 122.223 122.820 0.040 0.000 2.123 175 A HA 0.494 4.784 4.320 -0.051 0.000 0.214 175 A C 1.228 178.785 177.584 -0.045 0.000 1.152 175 A CA 0.500 52.533 52.037 -0.006 0.000 0.728 175 A CB 0.108 19.100 19.000 -0.014 0.000 0.814 175 A HN 0.521 nan 8.150 nan 0.000 0.464 176 I N 3.080 123.635 120.570 -0.026 0.000 2.389 176 I HA 0.060 4.199 4.170 -0.051 0.000 0.295 176 I C 1.158 177.256 176.117 -0.031 0.000 1.117 176 I CA 0.361 61.633 61.300 -0.046 0.000 1.317 176 I CB -0.656 37.336 38.000 -0.013 0.000 1.431 176 I HN 0.337 nan 8.210 nan 0.000 0.521 177 T N 2.760 117.282 114.554 -0.053 0.000 2.771 177 T HA 0.203 4.522 4.350 -0.051 0.000 0.290 177 T C 1.090 175.768 174.700 -0.038 0.000 1.005 177 T CA -0.554 61.518 62.100 -0.047 0.000 0.944 177 T CB 1.297 70.121 68.868 -0.073 0.000 1.147 177 T HN 0.510 nan 8.240 nan 0.000 0.534 178 E N -0.125 120.052 120.200 -0.037 0.000 2.409 178 E HA -0.042 4.278 4.350 -0.051 0.000 0.198 178 E C 1.915 178.493 176.600 -0.037 0.000 1.024 178 E CA 0.470 56.851 56.400 -0.031 0.000 0.861 178 E CB 0.012 29.693 29.700 -0.032 0.000 0.788 178 E HN 0.541 nan 8.360 nan 0.000 0.521 179 R N -0.134 120.335 120.500 -0.051 0.000 2.334 179 R HA 0.240 4.549 4.340 -0.051 0.000 0.216 179 R C 0.662 176.979 176.300 0.028 0.000 0.905 179 R CA 0.049 56.131 56.100 -0.031 0.000 1.064 179 R CB 0.558 30.816 30.300 -0.071 0.000 1.046 179 R HN -0.006 nan 8.270 nan 0.000 0.508 180 L N 1.095 122.315 121.223 -0.006 0.000 2.303 180 L HA 0.620 4.930 4.340 -0.051 0.000 0.266 180 L C -0.182 176.702 176.870 0.022 0.000 1.011 180 L CA -1.126 53.712 54.840 -0.004 0.000 0.818 180 L CB 1.890 43.912 42.059 -0.062 0.000 1.326 180 L HN -0.017 nan 8.230 nan 0.000 0.435 181 M N -0.043 119.589 119.600 0.054 0.000 2.569 181 M HA 0.637 5.087 4.480 -0.051 0.000 0.279 181 M C -1.945 174.436 176.300 0.135 0.000 1.253 181 M CA -0.546 54.802 55.300 0.081 0.000 0.867 181 M CB 2.250 34.901 32.600 0.085 0.000 1.727 181 M HN 0.494 nan 8.290 nan 0.000 0.467 182 c N 1.664 120.338 118.600 0.124 0.000 2.614 182 c HA 1.045 5.585 4.570 -0.051 0.000 0.320 182 c C 0.078 174.257 174.090 0.148 0.000 1.200 182 c CA -0.207 56.217 56.329 0.157 0.000 1.700 182 c CB 1.415 43.983 42.510 0.097 0.000 2.275 182 c HN 1.023 nan 8.230 nan 0.000 0.492 183 A N 0.987 123.926 122.820 0.197 0.000 2.527 183 A HA 0.758 5.048 4.320 -0.051 0.000 0.293 183 A C -0.830 176.816 177.584 0.102 0.000 1.117 183 A CA -0.275 51.828 52.037 0.110 0.000 0.723 183 A CB 0.824 19.852 19.000 0.046 0.000 1.313 183 A HN 0.750 nan 8.150 nan 0.000 0.411 184 E N 0.271 120.501 120.200 0.049 0.000 2.408 184 E HA 0.292 4.611 4.350 -0.051 0.000 0.259 184 E C 0.615 177.245 176.600 0.049 0.000 1.110 184 E CA 0.930 57.349 56.400 0.031 0.000 0.929 184 E CB 0.872 30.581 29.700 0.015 0.000 0.971 184 E HN 0.712 nan 8.360 nan 0.000 0.438 185 S N 0.761 116.478 115.700 0.030 0.000 3.031 185 S HA 0.106 4.545 4.470 -0.051 0.000 0.253 185 S C 0.048 174.667 174.600 0.030 0.000 0.996 185 S CA -0.691 57.532 58.200 0.038 0.000 1.098 185 S CB -0.071 63.150 63.200 0.035 0.000 1.042 185 S HN 0.284 nan 8.310 nan 0.000 0.593 186 N N 2.403 121.117 118.700 0.023 0.000 2.448 186 N HA 0.334 5.043 4.740 -0.051 0.000 0.250 186 N C 0.513 176.038 175.510 0.026 0.000 1.136 186 N CA 0.101 53.166 53.050 0.025 0.000 0.953 186 N CB -0.240 38.259 38.487 0.020 0.000 1.251 186 N HN 0.259 nan 8.380 nan 0.000 0.502 187 R N -0.193 120.330 120.500 0.039 0.000 3.922 187 R HA -0.235 4.074 4.340 -0.051 0.000 0.447 187 R C -0.723 175.590 176.300 0.021 0.000 1.035 187 R CA 1.689 57.813 56.100 0.039 0.000 1.289 187 R CB -1.743 28.574 30.300 0.028 0.000 1.906 187 R HN 0.820 nan 8.270 nan 0.000 0.540 188 R N -0.469 120.040 120.500 0.016 0.000 2.621 188 R HA 0.791 5.100 4.340 -0.051 0.000 0.284 188 R C -1.082 175.228 176.300 0.017 0.000 0.998 188 R CA -0.987 55.114 56.100 0.001 0.000 0.895 188 R CB 2.687 32.979 30.300 -0.012 0.000 1.195 188 R HN -0.047 nan 8.270 nan 0.000 0.450 189 D N 0.740 121.149 120.400 0.016 0.000 2.804 189 D HA 0.181 4.791 4.640 -0.051 0.000 0.309 189 D C -1.535 174.792 176.300 0.046 0.000 1.311 189 D CA -0.270 53.758 54.000 0.047 0.000 0.765 189 D CB 1.873 42.698 40.800 0.041 0.000 1.293 189 D HN 0.604 nan 8.370 nan 0.000 0.434 190 S N -0.335 115.414 115.700 0.081 0.000 2.451 190 S HA 0.809 5.249 4.470 -0.051 0.000 0.301 190 S C -0.084 174.535 174.600 0.032 0.000 1.116 190 S CA -0.581 57.664 58.200 0.075 0.000 1.093 190 S CB 0.605 63.899 63.200 0.157 0.000 1.017 190 S HN 0.592 nan 8.310 nan 0.000 0.482 191 c N 1.695 120.307 118.600 0.019 0.000 2.857 191 c HA 0.599 5.138 4.570 -0.051 0.000 0.397 191 c C 0.450 174.559 174.090 0.031 0.000 1.558 191 c CA -1.159 55.174 56.329 0.006 0.000 1.694 191 c CB 0.464 42.959 42.510 -0.026 0.000 2.120 191 c HN 0.977 nan 8.230 nan 0.000 0.475 192 K N 0.425 120.843 120.400 0.031 0.000 2.466 192 K HA 0.328 4.618 4.320 -0.051 0.000 0.278 192 K C 1.071 177.728 176.600 0.094 0.000 1.048 192 K CA 1.526 57.844 56.287 0.052 0.000 1.088 192 K CB -0.366 32.161 32.500 0.045 0.000 0.884 192 K HN 1.154 nan 8.250 nan 0.000 0.478 193 G N 3.531 112.410 108.800 0.131 0.000 2.201 193 G HA2 -0.175 3.755 3.960 -0.051 0.000 0.212 193 G HA3 -0.175 3.755 3.960 -0.051 0.000 0.212 193 G C 0.305 175.401 174.900 0.328 0.000 0.994 193 G CA 0.134 45.385 45.100 0.253 0.000 0.644 193 G HN 0.736 nan 8.290 nan 0.000 0.508 194 D N 0.835 121.347 120.400 0.187 0.000 2.379 194 D HA 0.223 4.833 4.640 -0.051 0.000 0.208 194 D C 1.171 177.557 176.300 0.144 0.000 1.065 194 D CA 0.478 54.578 54.000 0.167 0.000 0.848 194 D CB 0.372 41.236 40.800 0.107 0.000 0.949 194 D HN 0.327 nan 8.370 nan 0.000 0.509 195 S N -0.410 115.354 115.700 0.107 0.000 2.560 195 S HA 0.350 4.789 4.470 -0.051 0.000 0.284 195 S C 1.541 176.194 174.600 0.087 0.000 1.327 195 S CA 0.690 58.928 58.200 0.063 0.000 1.055 195 S CB 1.173 64.389 63.200 0.027 0.000 0.868 195 S HN 0.453 nan 8.310 nan 0.000 0.506 196 G N 1.975 110.817 108.800 0.070 0.000 2.241 196 G HA2 -0.186 3.744 3.960 -0.051 0.000 0.244 196 G HA3 -0.186 3.744 3.960 -0.051 0.000 0.244 196 G C 0.433 175.406 174.900 0.122 0.000 0.998 196 G CA -0.093 45.058 45.100 0.085 0.000 0.621 196 G HN 1.111 nan 8.290 nan 0.000 0.519 197 G N 0.823 109.711 108.800 0.147 0.000 2.616 197 G HA2 0.618 4.548 3.960 -0.051 0.000 0.268 197 G HA3 0.618 4.548 3.960 -0.051 0.000 0.268 197 G C -1.898 173.093 174.900 0.151 0.000 1.213 197 G CA -0.246 44.953 45.100 0.165 0.000 0.926 197 G HN 0.373 nan 8.290 nan 0.000 0.523 198 P HA 0.255 nan 4.420 nan 0.000 0.284 198 P C -0.926 176.417 177.300 0.071 0.000 1.258 198 P CA -0.504 62.662 63.100 0.110 0.000 0.824 198 P CB 1.944 33.716 31.700 0.120 0.000 1.038 199 L N 3.601 124.829 121.223 0.009 0.000 2.388 199 L HA 0.312 4.621 4.340 -0.051 0.000 0.267 199 L C -1.249 175.585 176.870 -0.060 0.000 0.995 199 L CA -0.821 53.963 54.840 -0.093 0.000 0.864 199 L CB 1.302 43.218 42.059 -0.239 0.000 1.216 199 L HN 0.041 nan 8.230 nan 0.000 0.430 200 V N 4.305 124.198 119.914 -0.036 0.000 2.364 200 V HA 0.306 4.395 4.120 -0.051 0.000 0.272 200 V C 0.126 176.203 176.094 -0.028 0.000 1.036 200 V CA -0.430 61.848 62.300 -0.036 0.000 0.880 200 V CB 1.168 32.980 31.823 -0.018 0.000 0.991 200 V HN 0.797 nan 8.190 nan 0.000 0.460 201 c N 4.947 123.528 118.600 -0.032 0.000 2.271 201 c HA 0.841 5.380 4.570 -0.051 0.000 0.323 201 c C 1.095 175.176 174.090 -0.015 0.000 1.245 201 c CA -0.211 56.102 56.329 -0.026 0.000 1.548 201 c CB -0.354 42.138 42.510 -0.030 0.000 2.214 201 c HN 1.357 nan 8.230 nan 0.000 0.477 208 V N 2.110 121.999 119.914 -0.043 0.000 2.532 208 V HA 0.511 4.600 4.120 -0.051 0.000 0.295 208 V C 0.417 176.481 176.094 -0.051 0.000 1.041 208 V CA -0.868 61.402 62.300 -0.050 0.000 0.926 208 V CB 2.222 34.029 31.823 -0.027 0.000 0.992 208 V HN 0.218 nan 8.190 nan 0.000 0.457 209 L N 3.654 124.852 121.223 -0.042 0.000 2.385 209 L HA 0.303 4.612 4.340 -0.051 0.000 0.281 209 L C 0.953 177.857 176.870 0.057 0.000 1.106 209 L CA 0.117 54.952 54.840 -0.009 0.000 0.856 209 L CB 0.662 42.745 42.059 0.040 0.000 1.186 209 L HN 0.795 nan 8.230 nan 0.000 0.453 210 E N 3.447 123.665 120.200 0.031 0.000 2.413 210 E HA 0.249 4.568 4.350 -0.051 0.000 0.203 210 E C 0.526 177.164 176.600 0.064 0.000 0.957 210 E CA 0.220 56.650 56.400 0.050 0.000 0.950 210 E CB 1.559 31.267 29.700 0.015 0.000 0.957 210 E HN 0.775 nan 8.360 nan 0.000 0.497 211 G N 0.063 108.891 108.800 0.047 0.000 2.682 211 G HA2 0.501 4.431 3.960 -0.051 0.000 0.290 211 G HA3 0.501 4.431 3.960 -0.051 0.000 0.290 211 G C -1.485 173.472 174.900 0.096 0.000 1.425 211 G CA -0.423 44.725 45.100 0.081 0.000 0.807 211 G HN -0.077 nan 8.290 nan 0.000 0.482 212 V N 0.144 120.138 119.914 0.134 0.000 2.638 212 V HA 0.397 4.487 4.120 -0.051 0.000 0.306 212 V C 0.119 176.324 176.094 0.185 0.000 1.052 212 V CA -0.726 61.649 62.300 0.125 0.000 0.885 212 V CB 1.892 33.740 31.823 0.042 0.000 0.999 212 V HN 0.672 nan 8.190 nan 0.000 0.424 213 V N 3.936 123.978 119.914 0.212 0.000 2.458 213 V HA 0.049 4.139 4.120 -0.051 0.000 0.287 213 V C 0.887 176.942 176.094 -0.064 0.000 1.009 213 V CA 0.387 62.758 62.300 0.119 0.000 1.091 213 V CB 0.419 32.325 31.823 0.139 0.000 0.960 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 T N 4.578 119.002 114.554 -0.217 0.000 2.901 214 T HA 0.119 4.439 4.350 -0.051 0.000 0.301 214 T C 0.461 175.023 174.700 -0.230 0.000 1.012 214 T CA 0.120 62.078 62.100 -0.237 0.000 1.135 214 T CB 0.967 69.660 68.868 -0.292 0.000 0.936 214 T HN 0.756 nan 8.240 nan 0.000 0.539 215 S N 1.701 117.254 115.700 -0.244 0.000 2.537 215 S HA 0.685 5.124 4.470 -0.051 0.000 0.275 215 S C 0.161 174.598 174.600 -0.272 0.000 1.272 215 S CA -0.123 57.953 58.200 -0.207 0.000 1.050 215 S CB 0.065 63.182 63.200 -0.139 0.000 0.961 215 S HN 1.106 nan 8.310 nan 0.000 0.496 216 G N 2.337 111.060 108.800 -0.129 0.000 2.384 216 G HA2 0.293 4.223 3.960 -0.051 0.000 0.300 216 G HA3 0.293 4.223 3.960 -0.051 0.000 0.300 216 G C -1.281 173.600 174.900 -0.032 0.000 1.582 216 G CA -0.832 44.219 45.100 -0.082 0.000 0.875 216 G HN 0.644 nan 8.290 nan 0.000 0.628 217 S N 0.917 116.618 115.700 0.001 0.000 2.465 217 S HA 0.560 5.000 4.470 -0.051 0.000 0.280 217 S C 0.421 175.028 174.600 0.010 0.000 1.232 217 S CA -0.017 58.191 58.200 0.012 0.000 1.066 217 S CB 0.433 63.647 63.200 0.024 0.000 0.929 217 S HN 0.550 nan 8.310 nan 0.000 0.494 218 R N 1.435 121.943 120.500 0.014 0.000 2.604 218 R HA 0.321 4.631 4.340 -0.051 0.000 0.270 218 R C -1.106 175.219 176.300 0.041 0.000 1.052 218 R CA -0.707 55.409 56.100 0.026 0.000 0.902 218 R CB 1.654 31.962 30.300 0.013 0.000 1.233 218 R HN 0.520 nan 8.270 nan 0.000 0.455 219 V N -0.091 119.857 119.914 0.056 0.000 2.637 219 V HA 0.157 4.246 4.120 -0.051 0.000 0.296 219 V C 0.599 176.755 176.094 0.104 0.000 1.046 219 V CA -0.869 61.484 62.300 0.088 0.000 1.066 219 V CB 0.843 32.714 31.823 0.079 0.000 0.968 219 V HN 0.736 nan 8.190 nan 0.000 0.483 220 c N 5.825 124.510 118.600 0.142 0.000 2.566 220 c HA 0.636 5.176 4.570 -0.051 0.000 0.393 220 c C 1.515 175.692 174.090 0.145 0.000 1.309 220 c CA 1.074 57.451 56.329 0.081 0.000 1.801 220 c CB -1.094 41.386 42.510 -0.051 0.000 2.493 220 c HN 1.821 nan 8.230 nan 0.000 0.575 221 G N 5.195 114.049 108.800 0.091 0.000 2.141 221 G HA2 -0.231 3.698 3.960 -0.051 0.000 0.242 221 G HA3 -0.231 3.698 3.960 -0.051 0.000 0.242 221 G C 0.073 175.027 174.900 0.089 0.000 0.982 221 G CA 0.453 45.612 45.100 0.099 0.000 0.662 221 G HN 0.801 nan 8.290 nan 0.000 0.527 222 N N 0.521 119.263 118.700 0.070 0.000 2.385 222 N HA 0.352 5.061 4.740 -0.051 0.000 0.291 222 N C 1.740 177.261 175.510 0.019 0.000 1.298 222 N CA 0.303 53.377 53.050 0.040 0.000 0.955 222 N CB 0.108 38.613 38.487 0.029 0.000 1.096 222 N HN 0.016 nan 8.380 nan 0.000 0.543 223 K N -1.681 118.742 120.400 0.038 0.000 3.187 223 K HA -0.220 4.069 4.320 -0.051 0.000 0.293 223 K C -0.587 175.976 176.600 -0.062 0.000 1.117 223 K CA 1.489 57.838 56.287 0.103 0.000 0.922 223 K CB -0.933 31.616 32.500 0.081 0.000 1.307 223 K HN 0.534 nan 8.250 nan 0.000 0.411 224 K N 0.131 120.445 120.400 -0.142 0.000 2.592 224 K HA 0.348 4.638 4.320 -0.051 0.000 0.212 224 K C -2.716 173.827 176.600 -0.095 0.000 1.013 224 K CA -2.145 53.992 56.287 -0.250 0.000 1.034 224 K CB 1.723 34.174 32.500 -0.081 0.000 1.292 224 K HN -0.097 nan 8.250 nan 0.000 0.521 225 P HA -0.013 nan 4.420 nan 0.000 0.270 225 P C 0.477 177.860 177.300 0.138 0.000 1.223 225 P CA -0.011 63.093 63.100 0.006 0.000 0.785 225 P CB 0.670 32.339 31.700 -0.052 0.000 0.923 226 G N 1.576 110.434 108.800 0.096 0.000 2.441 226 G HA2 0.371 4.301 3.960 -0.051 0.000 0.243 226 G HA3 0.371 4.301 3.960 -0.051 0.000 0.243 226 G C -0.477 174.318 174.900 -0.175 0.000 1.281 226 G CA -0.352 44.725 45.100 -0.039 0.000 0.854 226 G HN 0.372 nan 8.290 nan 0.000 0.560 227 I N 0.905 121.183 120.570 -0.488 0.000 2.412 227 I HA 0.389 4.529 4.170 -0.051 0.000 0.296 227 I C -0.981 174.694 176.117 -0.736 0.000 0.987 227 I CA -0.631 60.410 61.300 -0.432 0.000 1.180 227 I CB 1.647 39.415 38.000 -0.386 0.000 1.340 227 I HN 0.372 nan 8.210 nan 0.000 0.455 228 Y N 2.343 122.605 120.300 -0.064 0.000 2.457 228 Y HA 0.360 4.885 4.550 -0.043 0.000 0.343 228 Y C 0.059 175.933 175.900 -0.044 0.000 0.994 228 Y CA -1.008 57.063 58.100 -0.047 0.000 1.031 228 Y CB 2.074 40.522 38.460 -0.020 0.000 1.246 228 Y HN 0.384 nan 8.280 nan 0.000 0.449 229 T N 3.748 118.343 114.554 0.068 0.000 2.761 229 T HA 0.275 4.594 4.350 -0.051 0.000 0.296 229 T C 0.134 174.898 174.700 0.108 0.000 0.934 229 T CA -0.725 61.398 62.100 0.038 0.000 1.091 229 T CB -0.018 68.802 68.868 -0.081 0.000 0.896 229 T HN 0.372 nan 8.240 nan 0.000 0.515 230 R N 2.512 123.099 120.500 0.146 0.000 2.343 230 R HA 0.124 4.433 4.340 -0.051 0.000 0.326 230 R C 1.337 177.768 176.300 0.218 0.000 1.055 230 R CA -0.337 55.853 56.100 0.149 0.000 0.961 230 R CB 0.356 30.723 30.300 0.113 0.000 0.978 230 R HN 0.441 nan 8.270 nan 0.000 0.443 231 V N 3.419 123.435 119.914 0.171 0.000 2.594 231 V HA -0.216 3.873 4.120 -0.051 0.000 0.253 231 V C 1.903 178.137 176.094 0.234 0.000 1.069 231 V CA 2.431 64.837 62.300 0.177 0.000 1.082 231 V CB -0.192 31.695 31.823 0.105 0.000 0.680 231 V HN 0.937 nan 8.190 nan 0.000 0.469 232 A N -1.314 121.636 122.820 0.217 0.000 2.119 232 A HA -0.105 4.185 4.320 -0.051 0.000 0.217 232 A C 2.408 180.074 177.584 0.136 0.000 1.153 232 A CA 1.545 53.706 52.037 0.208 0.000 0.692 232 A CB -0.547 18.541 19.000 0.148 0.000 0.799 232 A HN 0.538 nan 8.150 nan 0.000 0.458 233 S N -1.902 113.856 115.700 0.096 0.000 2.515 233 S HA -0.006 4.433 4.470 -0.051 0.000 0.231 233 S C 0.442 174.873 174.600 -0.282 0.000 0.987 233 S CA 0.592 58.727 58.200 -0.108 0.000 0.936 233 S CB -0.309 62.788 63.200 -0.172 0.000 0.766 233 S HN 0.627 nan 8.310 nan 0.000 0.528 234 Y N -0.186 120.170 120.300 0.093 0.000 2.721 234 Y HA 0.539 5.055 4.550 -0.057 0.000 0.251 234 Y C 1.463 177.454 175.900 0.152 0.000 1.136 234 Y CA -0.285 57.904 58.100 0.149 0.000 1.142 234 Y CB -0.283 38.270 38.460 0.156 0.000 1.212 234 Y HN 0.227 nan 8.280 nan 0.000 0.565 235 A N 0.598 123.572 122.820 0.256 0.000 1.902 235 A HA -0.107 4.182 4.320 -0.051 0.000 0.217 235 A C 2.378 180.102 177.584 0.234 0.000 1.181 235 A CA 2.012 54.228 52.037 0.298 0.000 0.623 235 A CB -0.753 18.476 19.000 0.382 0.000 0.818 235 A HN 0.447 nan 8.150 nan 0.000 0.443 236 A N -1.602 121.336 122.820 0.197 0.000 1.902 236 A HA -0.154 4.136 4.320 -0.051 0.000 0.217 236 A C 1.985 179.658 177.584 0.149 0.000 1.181 236 A CA 1.614 53.740 52.037 0.149 0.000 0.623 236 A CB -0.864 18.212 19.000 0.126 0.000 0.818 236 A HN 0.874 nan 8.150 nan 0.000 0.443 237 W N 0.682 122.015 121.300 0.056 0.000 2.379 237 W HA -0.133 4.494 4.660 -0.056 0.000 0.307 237 W C 1.751 178.227 176.519 -0.072 0.000 1.200 237 W CA 1.759 59.118 57.345 0.023 0.000 1.297 237 W CB -0.364 29.187 29.460 0.151 0.000 1.140 237 W HN 0.288 nan 8.180 nan 0.000 0.507 238 I N 0.672 121.108 120.570 -0.222 0.000 2.163 238 I HA -0.354 3.785 4.170 -0.051 0.000 0.243 238 I C 2.219 178.024 176.117 -0.519 0.000 1.085 238 I CA 1.925 62.858 61.300 -0.611 0.000 1.347 238 I CB -0.719 36.880 38.000 -0.667 0.000 1.044 238 I HN -0.078 nan 8.210 nan 0.000 0.408 239 D N 0.591 120.869 120.400 -0.203 0.000 2.123 239 D HA -0.160 4.449 4.640 -0.051 0.000 0.196 239 D C 2.403 178.580 176.300 -0.205 0.000 0.992 239 D CA 1.966 55.904 54.000 -0.102 0.000 0.833 239 D CB -0.161 40.660 40.800 0.035 0.000 0.954 239 D HN 0.389 nan 8.370 nan 0.000 0.455 240 S N -0.256 115.303 115.700 -0.234 0.000 2.402 240 S HA -0.090 4.349 4.470 -0.051 0.000 0.229 240 S C 2.255 176.659 174.600 -0.327 0.000 1.021 240 S CA 0.719 58.788 58.200 -0.219 0.000 0.974 240 S CB -0.550 62.563 63.200 -0.145 0.000 0.800 240 S HN 0.086 nan 8.310 nan 0.000 0.484 241 V N 1.367 120.933 119.914 -0.580 0.000 2.453 241 V HA 0.040 4.130 4.120 -0.051 0.000 0.247 241 V C 1.860 177.553 176.094 -0.668 0.000 1.048 241 V CA 1.131 63.038 62.300 -0.656 0.000 1.049 241 V CB -0.753 30.458 31.823 -1.019 0.000 0.672 241 V HN 0.374 nan 8.190 nan 0.000 0.457 242 L N 0.330 121.102 121.223 -0.753 0.000 2.693 242 L HA 0.303 4.613 4.340 -0.051 0.000 0.242 242 L C 0.817 177.568 176.870 -0.198 0.000 1.157 242 L CA 0.556 54.986 54.840 -0.683 0.000 0.929 242 L CB -1.256 40.387 42.059 -0.692 0.000 1.103 242 L HN 0.289 nan 8.230 nan 0.000 0.430 243 A N 0.000 122.738 122.820 -0.137 0.000 2.254 243 A HA 0.000 4.290 4.320 -0.051 0.000 0.244 243 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 243 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486