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 2qzk_1_A DATA FIRST_RESID -2 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGAWA GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XXVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVATSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.517 174.600 -0.138 0.000 1.055 -2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 -2 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 -1 F N 2.328 122.315 119.950 0.062 0.000 2.664 -1 F HA 0.459 4.985 4.527 -0.002 0.000 0.301 -1 F C 2.050 177.885 175.800 0.058 0.000 1.126 -1 F CA 0.134 58.173 58.000 0.066 0.000 1.373 -1 F CB 0.619 39.668 39.000 0.081 0.000 1.042 -1 F HN 0.237 nan 8.300 nan 0.000 0.535 0 V N 0.629 120.638 119.914 0.159 0.000 2.370 0 V HA -0.302 3.816 4.120 -0.003 0.000 0.252 0 V C 1.915 178.070 176.094 0.102 0.000 1.068 0 V CA 2.333 64.699 62.300 0.110 0.000 1.061 0 V CB -0.115 31.748 31.823 0.066 0.000 0.656 0 V HN 0.411 nan 8.190 nan 0.000 0.455 1 E N -0.918 119.343 120.200 0.102 0.000 2.478 1 E HA -0.093 4.255 4.350 -0.003 0.000 0.198 1 E C 1.872 178.561 176.600 0.149 0.000 1.046 1 E CA 0.902 57.369 56.400 0.112 0.000 0.870 1 E CB -0.083 29.677 29.700 0.101 0.000 0.818 1 E HN 0.618 nan 8.360 nan 0.000 0.527 2 M N 0.460 120.162 119.600 0.170 0.000 2.465 2 M HA 0.065 4.544 4.480 -0.003 0.000 0.249 2 M C 0.416 176.791 176.300 0.125 0.000 1.130 2 M CA 0.084 55.491 55.300 0.178 0.000 1.067 2 M CB 0.856 33.599 32.600 0.239 0.000 1.394 2 M HN -0.173 nan 8.290 nan 0.000 0.483 3 V N 2.181 122.155 119.914 0.100 0.000 2.655 3 V HA -0.059 4.060 4.120 -0.003 0.000 0.300 3 V C 0.563 176.670 176.094 0.021 0.000 1.044 3 V CA 0.596 62.930 62.300 0.056 0.000 1.095 3 V CB 0.657 32.506 31.823 0.043 0.000 0.952 3 V HN 0.579 nan 8.190 nan 0.000 0.485 4 D N 3.095 123.499 120.400 0.008 0.000 2.870 4 D HA -0.186 4.452 4.640 -0.003 0.000 0.228 4 D C 0.906 177.180 176.300 -0.044 0.000 1.147 4 D CA 1.070 55.059 54.000 -0.018 0.000 0.757 4 D CB -0.845 39.938 40.800 -0.028 0.000 1.091 4 D HN 0.858 nan 8.370 nan 0.000 0.429 5 N N -0.073 118.619 118.700 -0.014 0.000 2.398 5 N HA 0.044 4.782 4.740 -0.003 0.000 0.188 5 N C 0.379 175.882 175.510 -0.012 0.000 1.122 5 N CA 0.206 53.247 53.050 -0.015 0.000 0.866 5 N CB 0.016 38.553 38.487 0.084 0.000 0.970 5 N HN 0.418 nan 8.380 nan 0.000 0.462 6 L N 0.111 121.315 121.223 -0.031 0.000 2.334 6 L HA 0.568 4.906 4.340 -0.003 0.000 0.273 6 L C 0.405 177.187 176.870 -0.147 0.000 1.013 6 L CA -0.859 53.940 54.840 -0.068 0.000 0.816 6 L CB 1.635 43.695 42.059 0.003 0.000 1.278 6 L HN -0.054 nan 8.230 nan 0.000 0.431 7 R N 0.746 120.996 120.500 -0.417 0.000 2.947 7 R HA 0.895 5.234 4.340 -0.003 0.000 0.253 7 R C -0.603 175.218 176.300 -0.799 0.000 1.208 7 R CA -0.776 55.009 56.100 -0.526 0.000 1.012 7 R CB 1.974 31.972 30.300 -0.504 0.000 1.267 7 R HN 0.825 nan 8.270 nan 0.000 0.473 8 G N 0.370 108.887 108.800 -0.471 0.000 2.352 8 G HA2 0.139 4.098 3.960 -0.003 0.000 0.302 8 G HA3 0.139 4.098 3.960 -0.003 0.000 0.302 8 G C -1.736 173.136 174.900 -0.047 0.000 1.370 8 G CA -0.806 44.191 45.100 -0.172 0.000 0.918 8 G HN 0.149 nan 8.290 nan 0.000 0.610 9 K N 0.367 120.778 120.400 0.019 0.000 2.156 9 K HA 0.615 4.933 4.320 -0.003 0.000 0.254 9 K C 0.366 176.925 176.600 -0.068 0.000 0.950 9 K CA -0.643 55.641 56.287 -0.006 0.000 0.849 9 K CB 1.844 34.363 32.500 0.031 0.000 1.100 9 K HN 0.602 nan 8.250 nan 0.000 0.434 10 S N 0.719 116.386 115.700 -0.054 0.000 2.629 10 S HA 0.124 4.593 4.470 -0.003 0.000 0.302 10 S C 1.066 175.645 174.600 -0.034 0.000 1.244 10 S CA 1.372 59.542 58.200 -0.049 0.000 1.098 10 S CB -0.778 62.411 63.200 -0.018 0.000 0.858 10 S HN 0.823 nan 8.310 nan 0.000 0.502 11 G N 4.191 112.967 108.800 -0.040 0.000 2.143 11 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.248 11 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.248 11 G C 0.343 175.251 174.900 0.014 0.000 0.991 11 G CA 0.674 45.772 45.100 -0.002 0.000 0.689 11 G HN 0.734 nan 8.290 nan 0.000 0.522 12 Q N -1.041 118.766 119.800 0.012 0.000 2.185 12 Q HA 0.468 4.806 4.340 -0.003 0.000 0.234 12 Q C 0.885 177.046 176.000 0.267 0.000 0.819 12 Q CA 0.359 56.231 55.803 0.115 0.000 0.961 12 Q CB 1.800 30.589 28.738 0.085 0.000 1.140 12 Q HN 1.618 nan 8.270 nan 0.000 0.492 13 G N 0.646 109.481 108.800 0.059 0.000 2.764 13 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.678 13 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.678 13 G C -1.550 173.284 174.900 -0.110 0.000 1.341 13 G CA -1.045 44.055 45.100 -0.000 0.000 0.836 13 G HN 0.069 nan 8.290 nan 0.000 0.632 14 Y N 1.003 121.277 120.300 -0.044 0.000 2.313 14 Y HA 0.631 5.179 4.550 -0.003 0.000 0.332 14 Y C 0.772 176.619 175.900 -0.088 0.000 1.071 14 Y CA -0.012 58.029 58.100 -0.098 0.000 1.169 14 Y CB 1.258 39.660 38.460 -0.098 0.000 1.192 14 Y HN 0.741 nan 8.280 nan 0.000 0.487 15 Y N 0.507 120.843 120.300 0.059 0.000 2.545 15 Y HA 0.805 5.353 4.550 -0.003 0.000 0.348 15 Y C -1.661 174.269 175.900 0.050 0.000 1.002 15 Y CA -1.745 56.362 58.100 0.013 0.000 1.039 15 Y CB 0.862 39.355 38.460 0.055 0.000 1.271 15 Y HN 0.402 nan 8.280 nan 0.000 0.467 16 V N 1.972 122.012 119.914 0.210 0.000 2.864 16 V HA 0.439 4.557 4.120 -0.003 0.000 0.314 16 V C -0.702 175.509 176.094 0.195 0.000 1.073 16 V CA -0.866 61.520 62.300 0.145 0.000 0.956 16 V CB 2.022 33.871 31.823 0.044 0.000 1.023 16 V HN 0.956 nan 8.190 nan 0.000 0.435 17 E N 5.245 125.559 120.200 0.190 0.000 2.313 17 E HA 0.448 4.797 4.350 -0.003 0.000 0.276 17 E C -0.876 175.765 176.600 0.069 0.000 1.031 17 E CA -0.080 56.416 56.400 0.159 0.000 0.857 17 E CB 1.283 31.099 29.700 0.193 0.000 1.040 17 E HN 0.544 nan 8.360 nan 0.000 0.408 18 M N 1.696 121.321 119.600 0.043 0.000 2.393 18 M HA 0.234 4.713 4.480 -0.003 0.000 0.299 18 M C -0.661 175.647 176.300 0.014 0.000 1.103 18 M CA -0.834 54.460 55.300 -0.011 0.000 0.910 18 M CB 2.404 34.972 32.600 -0.052 0.000 1.659 18 M HN 0.420 nan 8.290 nan 0.000 0.445 19 T N 0.711 115.267 114.554 0.004 0.000 2.758 19 T HA 0.717 5.065 4.350 -0.003 0.000 0.285 19 T C -0.387 174.332 174.700 0.031 0.000 0.981 19 T CA -0.753 61.356 62.100 0.016 0.000 0.965 19 T CB 0.916 69.789 68.868 0.008 0.000 0.927 19 T HN 0.604 nan 8.240 nan 0.000 0.448 20 V N 0.406 120.335 119.914 0.025 0.000 2.864 20 V HA 1.007 5.126 4.120 -0.003 0.000 0.314 20 V C 0.534 176.686 176.094 0.097 0.000 1.073 20 V CA 0.193 62.513 62.300 0.033 0.000 0.956 20 V CB 0.777 32.526 31.823 -0.123 0.000 1.023 20 V HN 1.829 nan 8.190 nan 0.000 0.435 21 G N 2.890 111.783 108.800 0.154 0.000 2.782 21 G HA2 0.124 4.082 3.960 -0.003 0.000 0.228 21 G HA3 0.124 4.082 3.960 -0.003 0.000 0.228 21 G C -0.321 174.659 174.900 0.133 0.000 1.372 21 G CA -0.245 44.975 45.100 0.201 0.000 0.862 21 G HN 2.074 nan 8.290 nan 0.000 0.547 22 S N 1.867 117.641 115.700 0.124 0.000 2.668 22 S HA 0.686 5.155 4.470 -0.003 0.000 0.277 22 S C -2.405 172.237 174.600 0.070 0.000 1.170 22 S CA -0.518 57.732 58.200 0.083 0.000 0.994 22 S CB 2.994 66.239 63.200 0.075 0.000 1.051 22 S HN 0.809 nan 8.310 nan 0.000 0.484 23 P HA 0.279 nan 4.420 nan 0.000 0.272 23 P C -2.853 174.478 177.300 0.053 0.000 1.254 23 P CA -1.485 61.641 63.100 0.044 0.000 0.795 23 P CB -1.075 30.642 31.700 0.029 0.000 1.022 24 P HA 0.070 nan 4.420 nan 0.000 0.262 24 P C -0.554 176.771 177.300 0.042 0.000 1.182 24 P CA 0.828 63.953 63.100 0.042 0.000 0.761 24 P CB 0.074 31.790 31.700 0.026 0.000 0.795 25 Q N 1.661 121.493 119.800 0.053 0.000 2.397 25 Q HA 0.275 4.613 4.340 -0.003 0.000 0.260 25 Q C -0.748 175.270 176.000 0.031 0.000 1.002 25 Q CA -0.358 55.476 55.803 0.050 0.000 0.716 25 Q CB 1.374 30.179 28.738 0.111 0.000 1.258 25 Q HN 0.336 nan 8.270 nan 0.000 0.477 26 T N 3.511 118.077 114.554 0.020 0.000 2.806 26 T HA 0.575 4.924 4.350 -0.003 0.000 0.290 26 T C -0.170 174.543 174.700 0.022 0.000 0.966 26 T CA -0.189 61.925 62.100 0.022 0.000 1.060 26 T CB 0.536 69.421 68.868 0.027 0.000 0.927 26 T HN 0.324 nan 8.240 nan 0.000 0.485 27 L N 2.919 124.160 121.223 0.030 0.000 2.350 27 L HA 0.497 4.835 4.340 -0.003 0.000 0.260 27 L C 0.036 176.944 176.870 0.062 0.000 1.015 27 L CA -1.105 53.754 54.840 0.031 0.000 0.821 27 L CB 2.066 44.136 42.059 0.018 0.000 1.370 27 L HN 0.553 nan 8.230 nan 0.000 0.416 28 N N 1.857 120.582 118.700 0.042 0.000 2.419 28 N HA 0.455 5.193 4.740 -0.003 0.000 0.264 28 N C -1.181 174.397 175.510 0.112 0.000 1.031 28 N CA -0.499 52.581 53.050 0.050 0.000 0.951 28 N CB 1.109 39.437 38.487 -0.265 0.000 1.101 28 N HN 0.226 nan 8.380 nan 0.000 0.488 29 I N 3.075 123.750 120.570 0.176 0.000 2.406 29 I HA 0.209 4.378 4.170 -0.003 0.000 0.290 29 I C -0.008 176.154 176.117 0.074 0.000 0.999 29 I CA -0.856 60.532 61.300 0.146 0.000 1.124 29 I CB 1.392 39.473 38.000 0.134 0.000 1.289 29 I HN 0.412 nan 8.210 nan 0.000 0.441 30 L N 7.609 128.757 121.223 -0.126 0.000 2.499 30 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 30 L C -0.145 176.597 176.870 -0.213 0.000 1.195 30 L CA 0.388 54.994 54.840 -0.390 0.000 0.882 30 L CB 0.672 42.114 42.059 -1.028 0.000 1.133 30 L HN 0.338 nan 8.230 nan 0.000 0.483 31 V N 5.789 125.610 119.914 -0.155 0.000 2.389 31 V HA 0.217 4.335 4.120 -0.003 0.000 0.264 31 V C 0.003 176.001 176.094 -0.159 0.000 1.049 31 V CA -0.262 61.948 62.300 -0.151 0.000 0.932 31 V CB 0.636 32.388 31.823 -0.119 0.000 1.011 31 V HN 0.748 nan 8.190 nan 0.000 0.475 32 D N 3.720 124.023 120.400 -0.161 0.000 2.469 32 D HA 0.177 4.815 4.640 -0.003 0.000 0.251 32 D C 0.882 177.130 176.300 -0.086 0.000 1.173 32 D CA -0.209 53.718 54.000 -0.121 0.000 0.882 32 D CB 2.184 42.913 40.800 -0.118 0.000 1.129 32 D HN 0.611 nan 8.370 nan 0.000 0.549 33 T N -0.076 114.439 114.554 -0.065 0.000 3.169 33 T HA 0.182 4.530 4.350 -0.003 0.000 0.250 33 T C 1.355 176.175 174.700 0.198 0.000 1.111 33 T CA 0.000 62.118 62.100 0.029 0.000 1.010 33 T CB 0.337 69.117 68.868 -0.146 0.000 0.984 33 T HN 0.287 nan 8.240 nan 0.000 0.537 34 G N 0.950 109.823 108.800 0.122 0.000 3.233 34 G HA2 0.445 4.404 3.960 -0.003 0.000 0.234 34 G HA3 0.445 4.404 3.960 -0.003 0.000 0.234 34 G C 0.276 175.300 174.900 0.207 0.000 1.137 34 G CA 0.102 45.314 45.100 0.188 0.000 0.763 34 G HN 0.748 nan 8.290 nan 0.000 0.549 35 S N -1.955 113.818 115.700 0.121 0.000 2.671 35 S HA 0.638 5.107 4.470 -0.003 0.000 0.277 35 S C -0.115 174.533 174.600 0.079 0.000 1.165 35 S CA -0.391 57.885 58.200 0.127 0.000 0.822 35 S CB 1.822 65.160 63.200 0.229 0.000 1.150 35 S HN -0.074 nan 8.310 nan 0.000 0.479 36 S N 0.194 115.950 115.700 0.092 0.000 2.846 36 S HA 0.384 4.852 4.470 -0.003 0.000 0.249 36 S C -0.567 174.127 174.600 0.157 0.000 1.028 36 S CA -0.461 57.791 58.200 0.086 0.000 1.043 36 S CB -0.423 62.799 63.200 0.036 0.000 0.990 36 S HN 0.672 nan 8.310 nan 0.000 0.564 37 N N 1.260 120.094 118.700 0.223 0.000 2.399 37 N HA 0.485 5.223 4.740 -0.003 0.000 0.295 37 N C -1.319 174.403 175.510 0.353 0.000 1.048 37 N CA -0.465 52.760 53.050 0.291 0.000 0.886 37 N CB 1.148 39.844 38.487 0.349 0.000 1.185 37 N HN 0.295 nan 8.380 nan 0.000 0.487 38 F N 2.059 122.098 119.950 0.149 0.000 2.405 38 F HA 0.709 5.234 4.527 -0.003 0.000 0.355 38 F C -0.490 175.334 175.800 0.041 0.000 1.121 38 F CA -0.599 57.444 58.000 0.072 0.000 1.112 38 F CB 0.436 39.479 39.000 0.072 0.000 1.126 38 F HN 0.474 nan 8.300 nan 0.000 0.481 39 A N 5.680 128.311 122.820 -0.315 0.000 2.549 39 A HA 0.721 5.040 4.320 -0.003 0.000 0.297 39 A C -1.565 175.718 177.584 -0.503 0.000 1.061 39 A CA -0.492 51.219 52.037 -0.543 0.000 0.690 39 A CB 1.683 20.230 19.000 -0.755 0.000 1.287 39 A HN 1.095 nan 8.150 nan 0.000 0.402 40 V N -0.533 119.111 119.914 -0.450 0.000 2.925 40 V HA 0.925 5.044 4.120 -0.003 0.000 0.311 40 V C 0.373 176.441 176.094 -0.044 0.000 1.104 40 V CA -0.195 61.984 62.300 -0.202 0.000 0.954 40 V CB 1.305 32.957 31.823 -0.286 0.000 1.022 40 V HN 1.855 nan 8.190 nan 0.000 0.427 41 G N 1.878 110.737 108.800 0.098 0.000 2.305 41 G HA2 0.507 4.466 3.960 -0.003 0.000 0.243 41 G HA3 0.507 4.466 3.960 -0.003 0.000 0.243 41 G C 0.539 175.493 174.900 0.090 0.000 1.288 41 G CA 0.174 45.313 45.100 0.065 0.000 0.901 41 G HN 1.998 nan 8.290 nan 0.000 0.516 42 A N 1.383 124.225 122.820 0.036 0.000 2.609 42 A HA 0.782 5.101 4.320 -0.003 0.000 0.286 42 A C 0.679 178.162 177.584 -0.168 0.000 1.138 42 A CA 0.718 52.786 52.037 0.051 0.000 0.960 42 A CB 0.120 19.129 19.000 0.015 0.000 1.208 42 A HN 1.886 nan 8.150 nan 0.000 0.541 43 A N 0.562 123.121 122.820 -0.434 0.000 2.594 43 A HA 0.768 5.086 4.320 -0.003 0.000 0.295 43 A C -3.246 173.783 177.584 -0.925 0.000 1.071 43 A CA -1.457 50.139 52.037 -0.734 0.000 0.685 43 A CB 0.959 19.772 19.000 -0.312 0.000 1.285 43 A HN 0.042 nan 8.150 nan 0.000 0.405 44 P HA 0.157 nan 4.420 nan 0.000 0.266 44 P C -0.983 176.197 177.300 -0.199 0.000 1.195 44 P CA 0.679 63.507 63.100 -0.452 0.000 0.768 44 P CB 0.392 31.958 31.700 -0.222 0.000 0.838 45 H N 2.919 121.851 119.070 -0.229 0.000 2.974 45 H HA 0.234 4.789 4.556 -0.003 0.000 0.366 45 H C -2.111 173.090 175.328 -0.212 0.000 1.155 45 H CA -1.693 54.212 56.048 -0.239 0.000 1.186 45 H CB 2.156 31.735 29.762 -0.305 0.000 1.799 45 H HN 0.061 nan 8.280 nan 0.000 0.541 46 P HA -0.102 nan 4.420 nan 0.000 0.216 46 P C 1.104 178.480 177.300 0.126 0.000 1.153 46 P CA 1.483 64.474 63.100 -0.181 0.000 0.858 46 P CB -0.008 31.449 31.700 -0.405 0.000 0.789 47 F N -1.879 118.140 119.950 0.115 0.000 2.797 47 F HA 0.121 4.646 4.527 -0.003 0.000 0.302 47 F C 0.887 176.454 175.800 -0.389 0.000 1.130 47 F CA -0.514 57.416 58.000 -0.118 0.000 1.387 47 F CB 0.059 39.012 39.000 -0.079 0.000 1.107 47 F HN -0.185 nan 8.300 nan 0.000 0.577 48 L N 0.660 121.787 121.223 -0.160 0.000 2.282 48 L HA 0.258 4.597 4.340 -0.003 0.000 0.288 48 L C 1.035 177.787 176.870 -0.197 0.000 1.033 48 L CA -0.677 53.970 54.840 -0.321 0.000 0.807 48 L CB 1.063 42.923 42.059 -0.332 0.000 1.209 48 L HN 0.087 nan 8.230 nan 0.000 0.423 49 H N 3.200 122.221 119.070 -0.080 0.000 2.436 49 H HA 0.071 4.626 4.556 -0.003 0.000 0.294 49 H C 0.405 175.705 175.328 -0.047 0.000 1.048 49 H CA 0.712 56.729 56.048 -0.053 0.000 1.353 49 H CB 0.354 30.071 29.762 -0.074 0.000 1.414 49 H HN 0.573 nan 8.280 nan 0.000 0.536 50 R N -0.810 119.720 120.500 0.049 0.000 2.781 50 R HA 0.459 4.797 4.340 -0.003 0.000 0.269 50 R C -1.631 174.672 176.300 0.005 0.000 1.025 50 R CA -0.997 55.071 56.100 -0.053 0.000 0.914 50 R CB 1.885 32.136 30.300 -0.081 0.000 1.236 50 R HN 0.034 nan 8.270 nan 0.000 0.465 51 Y N -2.467 117.813 120.300 -0.034 0.000 2.656 51 Y HA 0.460 5.008 4.550 -0.003 0.000 0.334 51 Y C -1.669 174.260 175.900 0.049 0.000 1.179 51 Y CA -1.746 56.340 58.100 -0.025 0.000 1.050 51 Y CB 0.591 39.014 38.460 -0.061 0.000 1.308 51 Y HN 0.607 nan 8.280 nan 0.000 0.456 52 Y N 2.785 123.146 120.300 0.102 0.000 2.496 52 Y HA 0.341 4.889 4.550 -0.003 0.000 0.334 52 Y C -0.474 175.461 175.900 0.060 0.000 1.080 52 Y CA -0.615 57.490 58.100 0.008 0.000 1.355 52 Y CB 0.885 39.313 38.460 -0.053 0.000 1.193 52 Y HN 0.697 nan 8.280 nan 0.000 0.523 53 Q N 7.262 126.991 119.800 -0.118 0.000 2.509 53 Q HA 0.275 4.614 4.340 -0.003 0.000 0.236 53 Q C 0.929 176.643 176.000 -0.476 0.000 1.073 53 Q CA -0.421 55.252 55.803 -0.216 0.000 0.867 53 Q CB 0.952 29.634 28.738 -0.095 0.000 1.181 53 Q HN 0.812 nan 8.270 nan 0.000 0.526 54 R N 1.154 121.170 120.500 -0.808 0.000 2.105 54 R HA -0.217 4.122 4.340 -0.003 0.000 0.239 54 R C 2.197 178.281 176.300 -0.361 0.000 1.135 54 R CA 1.637 57.196 56.100 -0.902 0.000 0.967 54 R CB 0.047 29.630 30.300 -1.195 0.000 0.861 54 R HN 0.604 nan 8.270 nan 0.000 0.442 55 Q N 1.167 120.837 119.800 -0.218 0.000 2.226 55 Q HA -0.155 4.184 4.340 -0.003 0.000 0.204 55 Q C 1.717 177.690 176.000 -0.046 0.000 0.975 55 Q CA 1.507 57.263 55.803 -0.079 0.000 0.866 55 Q CB -0.236 28.471 28.738 -0.053 0.000 0.915 55 Q HN 0.443 nan 8.270 nan 0.000 0.440 56 L N 1.086 122.268 121.223 -0.069 0.000 2.492 56 L HA 0.136 4.475 4.340 -0.003 0.000 0.223 56 L C 1.148 178.022 176.870 0.008 0.000 1.132 56 L CA 0.082 54.906 54.840 -0.027 0.000 0.850 56 L CB 0.100 42.140 42.059 -0.032 0.000 0.966 56 L HN 0.028 nan 8.230 nan 0.000 0.454 57 S N -0.360 115.348 115.700 0.014 0.000 2.410 57 S HA 0.139 4.607 4.470 -0.003 0.000 0.304 57 S C 1.279 175.951 174.600 0.121 0.000 1.095 57 S CA -0.398 57.858 58.200 0.093 0.000 1.089 57 S CB 1.082 64.380 63.200 0.164 0.000 0.968 57 S HN 0.328 nan 8.310 nan 0.000 0.480 58 S N 3.178 118.935 115.700 0.096 0.000 2.447 58 S HA -0.104 4.364 4.470 -0.003 0.000 0.233 58 S C 1.534 176.194 174.600 0.099 0.000 1.006 58 S CA 1.231 59.483 58.200 0.085 0.000 0.957 58 S CB -0.764 62.471 63.200 0.059 0.000 0.773 58 S HN 0.842 nan 8.310 nan 0.000 0.507 59 T N -2.484 112.146 114.554 0.126 0.000 3.107 59 T HA 0.200 4.548 4.350 -0.003 0.000 0.249 59 T C 0.285 175.079 174.700 0.156 0.000 1.096 59 T CA -0.511 61.660 62.100 0.118 0.000 1.012 59 T CB -0.683 68.251 68.868 0.110 0.000 0.977 59 T HN 0.428 nan 8.240 nan 0.000 0.527 60 Y N 3.195 123.547 120.300 0.087 0.000 2.526 60 Y HA 0.400 4.948 4.550 -0.003 0.000 0.330 60 Y C 0.120 176.062 175.900 0.070 0.000 1.156 60 Y CA -1.222 56.940 58.100 0.103 0.000 1.419 60 Y CB 0.406 38.919 38.460 0.088 0.000 1.250 60 Y HN 0.031 nan 8.280 nan 0.000 0.540 61 R N 5.156 125.221 120.500 -0.724 0.000 2.371 61 R HA 0.145 4.483 4.340 -0.003 0.000 0.312 61 R C -1.255 174.545 176.300 -0.833 0.000 0.980 61 R CA -0.909 54.842 56.100 -0.581 0.000 0.867 61 R CB 0.854 31.009 30.300 -0.241 0.000 1.163 61 R HN 0.669 nan 8.270 nan 0.000 0.492 62 D N 3.561 123.540 120.400 -0.702 0.000 2.383 62 D HA 0.002 4.640 4.640 -0.003 0.000 0.252 62 D C 0.777 176.998 176.300 -0.133 0.000 1.166 62 D CA 0.109 53.917 54.000 -0.320 0.000 0.879 62 D CB 1.135 41.925 40.800 -0.016 0.000 1.164 62 D HN 0.512 nan 8.370 nan 0.000 0.462 63 L N 3.763 124.956 121.223 -0.050 0.000 2.599 63 L HA 0.092 4.430 4.340 -0.003 0.000 0.230 63 L C 0.986 177.866 176.870 0.017 0.000 1.141 63 L CA 0.028 54.862 54.840 -0.010 0.000 0.877 63 L CB -0.178 41.895 42.059 0.022 0.000 1.009 63 L HN 0.476 nan 8.230 nan 0.000 0.447 64 R N 0.292 120.809 120.500 0.029 0.000 3.525 64 R HA -0.202 4.137 4.340 -0.003 0.000 0.276 64 R C -0.023 176.302 176.300 0.042 0.000 1.116 64 R CA 0.701 56.823 56.100 0.036 0.000 0.745 64 R CB -1.650 28.662 30.300 0.020 0.000 1.185 64 R HN 0.278 nan 8.270 nan 0.000 0.454 65 K N -0.208 120.227 120.400 0.059 0.000 2.543 65 K HA 0.495 4.813 4.320 -0.003 0.000 0.255 65 K C -0.148 176.501 176.600 0.082 0.000 0.934 65 K CA -0.167 56.156 56.287 0.060 0.000 0.810 65 K CB 1.848 34.380 32.500 0.053 0.000 1.315 65 K HN 0.129 nan 8.250 nan 0.000 0.433 66 G N 1.130 109.977 108.800 0.077 0.000 2.528 66 G HA2 0.565 4.523 3.960 -0.003 0.000 0.289 66 G HA3 0.565 4.523 3.960 -0.003 0.000 0.289 66 G C -1.288 173.676 174.900 0.107 0.000 1.192 66 G CA -0.529 44.631 45.100 0.100 0.000 0.921 66 G HN 0.406 nan 8.290 nan 0.000 0.512 67 V N 0.247 120.248 119.914 0.145 0.000 2.851 67 V HA 0.682 4.800 4.120 -0.003 0.000 0.307 67 V C -2.079 174.068 176.094 0.089 0.000 1.129 67 V CA -0.952 61.419 62.300 0.118 0.000 0.932 67 V CB 1.874 33.796 31.823 0.165 0.000 1.024 67 V HN 0.801 nan 8.190 nan 0.000 0.426 68 Y N 5.116 125.292 120.300 -0.206 0.000 2.361 68 Y HA 0.790 5.338 4.550 -0.003 0.000 0.337 68 Y C -1.059 174.458 175.900 -0.638 0.000 0.965 68 Y CA -0.663 57.216 58.100 -0.368 0.000 1.091 68 Y CB 2.178 40.503 38.460 -0.226 0.000 1.182 68 Y HN 0.473 nan 8.280 nan 0.000 0.450 69 V N 8.913 127.818 119.914 -1.681 0.000 2.447 69 V HA 0.449 4.568 4.120 -0.003 0.000 0.292 69 V C -2.587 172.484 176.094 -1.705 0.000 1.021 69 V CA -1.543 59.769 62.300 -1.645 0.000 0.850 69 V CB 1.787 32.385 31.823 -2.041 0.000 1.005 69 V HN 0.655 nan 8.190 nan 0.000 0.426 70 P HA 0.517 nan 4.420 nan 0.000 0.304 70 P C -1.621 175.367 177.300 -0.520 0.000 1.360 70 P CA -0.452 62.221 63.100 -0.712 0.000 0.869 70 P CB 1.553 33.072 31.700 -0.301 0.000 0.988 71 Y N 0.113 120.288 120.300 -0.208 0.000 2.618 71 Y HA 0.279 4.828 4.550 -0.003 0.000 0.326 71 Y C 2.390 178.277 175.900 -0.022 0.000 1.168 71 Y CA -0.542 57.508 58.100 -0.084 0.000 1.269 71 Y CB -0.100 38.346 38.460 -0.022 0.000 1.388 71 Y HN 0.207 nan 8.280 nan 0.000 0.528 72 T N -0.302 114.377 114.554 0.208 0.000 2.759 72 T HA -0.204 4.144 4.350 -0.003 0.000 0.269 72 T C 0.373 175.142 174.700 0.116 0.000 1.042 72 T CA 1.540 63.706 62.100 0.109 0.000 1.140 72 T CB -0.215 68.692 68.868 0.064 0.000 0.864 72 T HN 0.399 nan 8.240 nan 0.000 0.455 73 Q N -0.295 119.607 119.800 0.171 0.000 2.309 73 Q HA 0.499 4.837 4.340 -0.003 0.000 0.270 73 Q C -0.097 176.068 176.000 0.274 0.000 1.023 73 Q CA 0.243 56.151 55.803 0.175 0.000 0.758 73 Q CB 1.261 30.087 28.738 0.146 0.000 1.247 73 Q HN 0.390 nan 8.270 nan 0.000 0.455 74 G N 1.925 110.859 108.800 0.222 0.000 2.828 74 G HA2 0.321 4.280 3.960 -0.003 0.000 0.463 74 G HA3 0.321 4.280 3.960 -0.003 0.000 0.463 74 G C -0.936 174.028 174.900 0.106 0.000 1.394 74 G CA -0.328 44.923 45.100 0.251 0.000 0.862 74 G HN 1.481 nan 8.290 nan 0.000 0.540 75 A N -0.449 122.371 122.820 0.000 0.000 2.597 75 A HA 0.874 5.193 4.320 -0.003 0.000 0.292 75 A C -0.823 176.583 177.584 -0.296 0.000 1.057 75 A CA 0.331 52.124 52.037 -0.407 0.000 0.674 75 A CB 0.937 19.688 19.000 -0.416 0.000 1.278 75 A HN 2.427 nan 8.150 nan 0.000 0.416 76 W N -0.598 120.356 121.300 -0.577 0.000 3.075 76 W HA 0.823 5.482 4.660 -0.002 0.000 0.334 76 W C -0.705 175.629 176.519 -0.309 0.000 1.243 76 W CA -0.647 56.488 57.345 -0.350 0.000 1.170 76 W CB 1.444 30.679 29.460 -0.375 0.000 1.452 76 W HN 1.555 nan 8.180 nan 0.000 0.572 77 A N 1.025 124.080 122.820 0.391 0.000 2.414 77 A HA 0.984 5.303 4.320 -0.003 0.000 0.306 77 A C -0.457 177.389 177.584 0.437 0.000 1.054 77 A CA -0.057 52.207 52.037 0.378 0.000 0.724 77 A CB 1.691 20.886 19.000 0.324 0.000 1.267 77 A HN 1.440 nan 8.150 nan 0.000 0.418 78 G N 0.018 109.056 108.800 0.397 0.000 2.619 78 G HA2 0.594 4.552 3.960 -0.003 0.000 0.305 78 G HA3 0.594 4.552 3.960 -0.003 0.000 0.305 78 G C -1.624 173.403 174.900 0.212 0.000 1.330 78 G CA -0.672 44.585 45.100 0.262 0.000 0.789 78 G HN 0.703 nan 8.290 nan 0.000 0.487 79 E N -0.139 120.158 120.200 0.162 0.000 2.191 79 E HA 0.509 4.857 4.350 -0.003 0.000 0.274 79 E C -0.544 176.168 176.600 0.187 0.000 0.948 79 E CA -0.611 55.884 56.400 0.159 0.000 0.802 79 E CB 2.618 32.404 29.700 0.144 0.000 1.137 79 E HN 0.246 nan 8.360 nan 0.000 0.397 80 L N 1.663 122.991 121.223 0.175 0.000 2.375 80 L HA 0.643 4.982 4.340 -0.003 0.000 0.271 80 L C 0.648 177.630 176.870 0.186 0.000 1.107 80 L CA -0.049 54.896 54.840 0.174 0.000 0.806 80 L CB 1.064 43.203 42.059 0.134 0.000 1.146 80 L HN 0.755 nan 8.230 nan 0.000 0.447 81 G N 0.217 109.135 108.800 0.197 0.000 2.489 81 G HA2 0.542 4.500 3.960 -0.003 0.000 0.305 81 G HA3 0.542 4.500 3.960 -0.003 0.000 0.305 81 G C -1.336 173.648 174.900 0.141 0.000 1.311 81 G CA -0.038 45.133 45.100 0.118 0.000 0.813 81 G HN 0.606 nan 8.290 nan 0.000 0.480 82 T N -1.952 112.630 114.554 0.046 0.000 2.903 82 T HA 0.758 5.107 4.350 -0.003 0.000 0.299 82 T C -1.646 173.161 174.700 0.178 0.000 1.093 82 T CA -0.605 61.571 62.100 0.127 0.000 1.002 82 T CB 2.970 71.876 68.868 0.063 0.000 1.127 82 T HN 0.713 nan 8.240 nan 0.000 0.488 83 D N 0.191 120.731 120.400 0.234 0.000 2.665 83 D HA 0.374 5.012 4.640 -0.003 0.000 0.287 83 D C -0.850 175.566 176.300 0.193 0.000 1.266 83 D CA -0.686 53.467 54.000 0.254 0.000 0.830 83 D CB 1.874 42.913 40.800 0.398 0.000 1.356 83 D HN 0.699 nan 8.370 nan 0.000 0.437 84 L N 0.836 122.157 121.223 0.163 0.000 2.380 84 L HA 0.490 4.828 4.340 -0.003 0.000 0.273 84 L C -0.188 176.766 176.870 0.140 0.000 1.138 84 L CA -0.482 54.434 54.840 0.127 0.000 0.832 84 L CB 1.014 43.130 42.059 0.096 0.000 1.124 84 L HN 0.081 nan 8.230 nan 0.000 0.454 85 V N 2.035 122.035 119.914 0.143 0.000 2.760 85 V HA 0.530 4.648 4.120 -0.003 0.000 0.309 85 V C -0.366 175.801 176.094 0.121 0.000 1.077 85 V CA -0.436 61.955 62.300 0.150 0.000 0.910 85 V CB 2.088 34.055 31.823 0.240 0.000 1.008 85 V HN 0.843 nan 8.190 nan 0.000 0.424 86 S N 3.819 119.559 115.700 0.066 0.000 2.627 86 S HA 0.761 5.229 4.470 -0.003 0.000 0.283 86 S C -0.863 173.738 174.600 0.001 0.000 1.127 86 S CA -0.599 57.628 58.200 0.044 0.000 0.863 86 S CB 2.043 65.256 63.200 0.022 0.000 1.121 86 S HN 0.568 nan 8.310 nan 0.000 0.479 87 I N 2.591 123.161 120.570 -0.001 0.000 2.466 87 I HA 0.277 4.445 4.170 -0.003 0.000 0.279 87 I C -2.059 174.031 176.117 -0.045 0.000 1.033 87 I CA -2.214 59.071 61.300 -0.025 0.000 1.123 87 I CB 1.894 39.889 38.000 -0.008 0.000 1.237 87 I HN 0.385 nan 8.210 nan 0.000 0.460 88 P HA -0.206 nan 4.420 nan 0.000 0.217 88 P C 0.770 177.854 177.300 -0.359 0.000 1.158 88 P CA 1.670 64.600 63.100 -0.284 0.000 0.887 88 P CB 0.043 31.478 31.700 -0.441 0.000 0.792 89 H N -1.639 117.456 119.070 0.042 0.000 2.524 89 H HA 0.456 5.010 4.556 -0.003 0.000 0.299 89 H C 1.180 176.548 175.328 0.066 0.000 1.074 89 H CA 0.248 56.327 56.048 0.051 0.000 1.115 89 H CB -0.144 29.647 29.762 0.048 0.000 1.522 89 H HN 0.144 nan 8.280 nan 0.000 0.543 90 G N 1.207 110.071 108.800 0.106 0.000 3.211 90 G HA2 0.287 4.245 3.960 -0.003 0.000 0.167 90 G HA3 0.287 4.245 3.960 -0.003 0.000 0.167 90 G C -2.391 172.577 174.900 0.112 0.000 1.212 90 G CA -1.203 43.969 45.100 0.121 0.000 0.928 90 G HN -0.059 nan 8.290 nan 0.000 0.607 91 P HA 0.074 nan 4.420 nan 0.000 0.269 91 P C -0.815 176.515 177.300 0.050 0.000 1.209 91 P CA -0.144 63.013 63.100 0.095 0.000 0.776 91 P CB 0.827 32.579 31.700 0.086 0.000 0.876 92 N N 2.227 120.947 118.700 0.034 0.000 3.124 92 N HA 0.251 4.990 4.740 -0.003 0.000 0.284 92 N C -0.570 174.947 175.510 0.011 0.000 1.209 92 N CA -0.264 52.794 53.050 0.014 0.000 1.149 92 N CB -0.930 37.560 38.487 0.004 0.000 1.434 92 N HN 0.257 nan 8.380 nan 0.000 0.529 93 V N -1.541 118.380 119.914 0.011 0.000 3.232 93 V HA 0.722 4.841 4.120 -0.003 0.000 0.303 93 V C -0.497 175.602 176.094 0.008 0.000 1.311 93 V CA -0.835 61.467 62.300 0.004 0.000 1.061 93 V CB 1.827 33.642 31.823 -0.014 0.000 1.085 93 V HN 0.124 nan 8.190 nan 0.000 0.447 94 T N 1.695 116.251 114.554 0.003 0.000 2.921 94 T HA 0.771 5.119 4.350 -0.003 0.000 0.297 94 T C -0.579 174.120 174.700 -0.001 0.000 1.013 94 T CA -0.204 61.906 62.100 0.017 0.000 0.990 94 T CB 1.430 70.312 68.868 0.023 0.000 1.023 94 T HN 1.746 nan 8.240 nan 0.000 0.447 95 V N 1.135 121.052 119.914 0.005 0.000 3.001 95 V HA 0.773 4.892 4.120 -0.003 0.000 0.314 95 V C -0.484 175.622 176.094 0.020 0.000 1.099 95 V CA -1.571 60.709 62.300 -0.033 0.000 0.989 95 V CB 2.051 33.782 31.823 -0.154 0.000 1.040 95 V HN 0.848 nan 8.190 nan 0.000 0.434 96 R N 1.932 122.437 120.500 0.008 0.000 2.207 96 R HA 0.797 5.136 4.340 -0.003 0.000 0.334 96 R C -0.318 176.013 176.300 0.052 0.000 1.013 96 R CA 0.309 56.439 56.100 0.050 0.000 0.858 96 R CB 0.828 31.150 30.300 0.035 0.000 1.094 96 R HN 1.270 nan 8.270 nan 0.000 0.457 97 A N 4.035 126.935 122.820 0.133 0.000 2.423 97 A HA 0.451 4.769 4.320 -0.003 0.000 0.304 97 A C -0.962 176.766 177.584 0.241 0.000 1.104 97 A CA -1.075 51.067 52.037 0.175 0.000 0.757 97 A CB 1.247 20.421 19.000 0.291 0.000 1.313 97 A HN 0.776 nan 8.150 nan 0.000 0.423 98 N N 0.291 119.132 118.700 0.235 0.000 2.492 98 N HA 0.415 5.153 4.740 -0.003 0.000 0.260 98 N C -0.858 174.846 175.510 0.324 0.000 1.215 98 N CA 0.657 53.846 53.050 0.232 0.000 0.923 98 N CB 0.553 39.156 38.487 0.193 0.000 1.092 98 N HN 0.514 nan 8.380 nan 0.000 0.448 99 I N 0.613 121.322 120.570 0.232 0.000 2.571 99 I HA 0.341 4.509 4.170 -0.003 0.000 0.289 99 I C -0.500 175.657 176.117 0.067 0.000 1.115 99 I CA -1.022 60.324 61.300 0.077 0.000 1.045 99 I CB 2.005 40.013 38.000 0.013 0.000 1.238 99 I HN 0.342 nan 8.210 nan 0.000 0.424 100 A N 4.511 127.299 122.820 -0.055 0.000 2.274 100 A HA 0.825 5.144 4.320 -0.003 0.000 0.309 100 A C 0.056 177.569 177.584 -0.118 0.000 1.226 100 A CA -0.476 51.561 52.037 -0.001 0.000 0.853 100 A CB 0.912 19.951 19.000 0.064 0.000 1.146 100 A HN 0.826 nan 8.150 nan 0.000 0.518 101 A N 3.776 126.606 122.820 0.018 0.000 2.316 101 A HA 0.559 4.878 4.320 -0.003 0.000 0.311 101 A C -0.015 177.549 177.584 -0.033 0.000 1.339 101 A CA -0.351 51.697 52.037 0.020 0.000 0.960 101 A CB -0.398 18.630 19.000 0.046 0.000 1.152 101 A HN 0.759 nan 8.150 nan 0.000 0.547 102 I N 3.531 124.025 120.570 -0.127 0.000 2.436 102 I HA 0.050 4.218 4.170 -0.003 0.000 0.289 102 I C 1.583 177.724 176.117 0.040 0.000 1.083 102 I CA 0.285 61.535 61.300 -0.084 0.000 1.372 102 I CB 1.015 38.903 38.000 -0.186 0.000 1.408 102 I HN 0.841 nan 8.210 nan 0.000 0.516 103 T N 0.879 115.485 114.554 0.087 0.000 3.015 103 T HA 0.217 4.565 4.350 -0.003 0.000 0.250 103 T C 0.459 175.220 174.700 0.101 0.000 1.057 103 T CA 0.008 62.143 62.100 0.058 0.000 1.066 103 T CB 0.392 69.287 68.868 0.046 0.000 0.959 103 T HN 0.463 nan 8.240 nan 0.000 0.488 104 E N 0.682 120.988 120.200 0.176 0.000 2.366 104 E HA 0.633 4.981 4.350 -0.003 0.000 0.278 104 E C -1.455 175.311 176.600 0.277 0.000 0.923 104 E CA -0.432 56.089 56.400 0.201 0.000 0.761 104 E CB 2.375 32.167 29.700 0.154 0.000 1.231 104 E HN 0.363 nan 8.360 nan 0.000 0.443 105 S N 1.535 117.412 115.700 0.295 0.000 2.588 105 S HA 0.719 5.187 4.470 -0.003 0.000 0.269 105 S C -1.691 173.071 174.600 0.269 0.000 1.157 105 S CA -1.053 57.331 58.200 0.307 0.000 0.824 105 S CB 1.761 65.185 63.200 0.374 0.000 1.126 105 S HN 0.363 nan 8.310 nan 0.000 0.464 106 D N 0.239 120.779 120.400 0.234 0.000 2.686 106 D HA 0.413 5.052 4.640 -0.003 0.000 0.249 106 D C -0.788 175.648 176.300 0.227 0.000 1.260 106 D CA -0.431 53.691 54.000 0.203 0.000 0.910 106 D CB 0.856 41.746 40.800 0.149 0.000 1.323 106 D HN 0.712 nan 8.370 nan 0.000 0.561 107 K N 2.235 122.780 120.400 0.242 0.000 3.016 107 K HA -0.256 4.063 4.320 -0.003 0.000 0.262 107 K C 0.027 176.807 176.600 0.300 0.000 1.043 107 K CA 0.584 57.019 56.287 0.246 0.000 0.761 107 K CB -1.226 31.388 32.500 0.189 0.000 1.230 107 K HN 0.445 nan 8.250 nan 0.000 0.485 108 F N 0.250 120.272 119.950 0.121 0.000 2.387 108 F HA 0.271 4.797 4.527 -0.002 0.000 0.278 108 F C 0.720 176.534 175.800 0.024 0.000 1.010 108 F CA -0.105 57.933 58.000 0.063 0.000 1.236 108 F CB 0.123 39.092 39.000 -0.052 0.000 1.137 108 F HN -0.057 nan 8.300 nan 0.000 0.604 109 F N 1.837 121.682 119.950 -0.175 0.000 2.496 109 F HA 0.229 4.755 4.527 -0.002 0.000 0.344 109 F C 0.129 175.758 175.800 -0.286 0.000 1.155 109 F CA 0.135 57.806 58.000 -0.549 0.000 1.302 109 F CB 0.196 38.894 39.000 -0.503 0.000 1.159 109 F HN -0.237 nan 8.300 nan 0.000 0.595 110 I N 2.620 122.950 120.570 -0.401 0.000 2.389 110 I HA 0.119 4.287 4.170 -0.003 0.000 0.288 110 I C -0.115 175.655 176.117 -0.578 0.000 0.999 110 I CA -0.914 60.173 61.300 -0.354 0.000 1.129 110 I CB 1.280 39.123 38.000 -0.261 0.000 1.288 110 I HN 0.541 nan 8.210 nan 0.000 0.444 111 N N 5.054 123.150 118.700 -1.008 0.000 2.365 111 N HA -0.044 4.694 4.740 -0.003 0.000 0.265 111 N C 0.992 176.176 175.510 -0.543 0.000 1.288 111 N CA 1.722 54.083 53.050 -1.149 0.000 0.869 111 N CB 0.886 38.438 38.487 -1.558 0.000 1.071 111 N HN 0.975 nan 8.380 nan 0.000 0.480 112 G N 2.163 110.728 108.800 -0.390 0.000 2.179 112 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.260 112 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.260 112 G C 1.034 175.836 174.900 -0.164 0.000 0.977 112 G CA 0.910 45.889 45.100 -0.203 0.000 0.641 112 G HN 0.866 nan 8.290 nan 0.000 0.533 113 S N 0.016 115.539 115.700 -0.294 0.000 2.428 113 S HA 0.004 4.472 4.470 -0.003 0.000 0.230 113 S C 1.403 175.927 174.600 -0.126 0.000 1.014 113 S CA 1.430 59.495 58.200 -0.225 0.000 0.957 113 S CB -0.206 62.653 63.200 -0.568 0.000 0.784 113 S HN 1.627 nan 8.310 nan 0.000 0.499 114 N N 0.154 118.704 118.700 -0.249 0.000 2.948 114 N HA -0.114 4.625 4.740 -0.003 0.000 0.239 114 N C -0.441 174.809 175.510 -0.434 0.000 0.954 114 N CA 1.413 54.350 53.050 -0.189 0.000 0.941 114 N CB -1.818 36.643 38.487 -0.044 0.000 1.101 114 N HN 0.876 nan 8.380 nan 0.000 0.579 115 W N -0.320 120.724 121.300 -0.426 0.000 2.627 115 W HA 0.694 5.353 4.660 -0.002 0.000 0.339 115 W C 0.121 176.532 176.519 -0.180 0.000 1.058 115 W CA -0.623 56.481 57.345 -0.403 0.000 1.223 115 W CB 0.533 29.836 29.460 -0.262 0.000 1.389 115 W HN -0.017 nan 8.180 nan 0.000 0.541 116 E N 1.304 121.618 120.200 0.191 0.000 2.601 116 E HA 0.352 4.701 4.350 -0.003 0.000 0.219 116 E C 0.592 177.406 176.600 0.357 0.000 0.964 116 E CA -0.024 56.422 56.400 0.077 0.000 1.050 116 E CB 1.436 31.104 29.700 -0.053 0.000 1.068 116 E HN 0.640 nan 8.360 nan 0.000 0.496 117 G N 0.265 109.378 108.800 0.522 0.000 2.606 117 G HA2 0.629 4.588 3.960 -0.003 0.000 0.300 117 G HA3 0.629 4.588 3.960 -0.003 0.000 0.300 117 G C -1.812 173.272 174.900 0.306 0.000 1.360 117 G CA -0.673 44.657 45.100 0.384 0.000 0.783 117 G HN 0.065 nan 8.290 nan 0.000 0.484 118 I N -0.464 120.225 120.570 0.198 0.000 2.656 118 I HA 0.627 4.796 4.170 -0.003 0.000 0.292 118 I C -1.743 174.498 176.117 0.206 0.000 1.144 118 I CA -1.154 60.223 61.300 0.129 0.000 1.038 118 I CB 2.162 40.308 38.000 0.244 0.000 1.244 118 I HN 0.482 nan 8.210 nan 0.000 0.420 119 L N 7.760 129.039 121.223 0.094 0.000 2.283 119 L HA 0.630 4.969 4.340 -0.003 0.000 0.281 119 L C 0.031 176.905 176.870 0.007 0.000 1.033 119 L CA -0.058 54.813 54.840 0.052 0.000 0.848 119 L CB 0.889 42.838 42.059 -0.184 0.000 1.226 119 L HN 0.635 nan 8.230 nan 0.000 0.429 120 G N 5.229 114.095 108.800 0.109 0.000 2.372 120 G HA2 0.352 4.311 3.960 -0.003 0.000 0.286 120 G HA3 0.352 4.311 3.960 -0.003 0.000 0.286 120 G C 0.501 175.419 174.900 0.031 0.000 1.153 120 G CA -0.369 44.782 45.100 0.084 0.000 0.985 120 G HN 0.748 nan 8.290 nan 0.000 0.429 121 L N 1.996 123.190 121.223 -0.049 0.000 2.607 121 L HA 0.239 4.577 4.340 -0.003 0.000 0.228 121 L C 1.962 178.820 176.870 -0.021 0.000 1.123 121 L CA -0.104 54.669 54.840 -0.113 0.000 0.890 121 L CB -0.092 41.712 42.059 -0.424 0.000 1.103 121 L HN 0.574 nan 8.230 nan 0.000 0.468 122 A N -0.807 121.985 122.820 -0.046 0.000 2.251 122 A HA 0.347 4.665 4.320 -0.003 0.000 0.278 122 A C -0.564 176.801 177.584 -0.366 0.000 1.206 122 A CA -0.180 51.659 52.037 -0.331 0.000 0.822 122 A CB 0.001 18.890 19.000 -0.185 0.000 1.187 122 A HN 0.097 nan 8.150 nan 0.000 0.504 123 Y N -1.411 118.777 120.300 -0.188 0.000 2.298 123 Y HA 0.380 4.929 4.550 -0.002 0.000 0.329 123 Y C 1.711 177.595 175.900 -0.026 0.000 1.293 123 Y CA 0.314 58.372 58.100 -0.070 0.000 1.388 123 Y CB 0.629 39.050 38.460 -0.063 0.000 1.309 123 Y HN 0.673 nan 8.280 nan 0.000 0.544 124 A N 0.653 123.588 122.820 0.193 0.000 1.978 124 A HA -0.257 4.061 4.320 -0.003 0.000 0.220 124 A C 2.013 179.648 177.584 0.086 0.000 1.170 124 A CA 1.924 54.030 52.037 0.115 0.000 0.636 124 A CB -0.866 18.198 19.000 0.106 0.000 0.810 124 A HN 0.964 nan 8.150 nan 0.000 0.448 125 E N 0.291 120.552 120.200 0.102 0.000 2.171 125 E HA -0.205 4.143 4.350 -0.003 0.000 0.197 125 E C 1.533 178.170 176.600 0.062 0.000 0.997 125 E CA 1.689 58.138 56.400 0.081 0.000 0.810 125 E CB -0.311 29.457 29.700 0.113 0.000 0.738 125 E HN 0.833 nan 8.360 nan 0.000 0.467 126 I N -2.554 118.023 120.570 0.010 0.000 3.904 126 I HA 0.420 4.589 4.170 -0.003 0.000 0.333 126 I C 0.514 176.606 176.117 -0.041 0.000 1.361 126 I CA -0.569 60.688 61.300 -0.072 0.000 1.116 126 I CB 0.354 38.146 38.000 -0.347 0.000 1.028 126 I HN -0.044 nan 8.210 nan 0.000 0.398 127 A N 1.927 124.751 122.820 0.006 0.000 2.351 127 A HA 0.627 4.946 4.320 -0.003 0.000 0.257 127 A C 0.099 177.689 177.584 0.010 0.000 1.087 127 A CA -0.362 51.691 52.037 0.028 0.000 0.798 127 A CB 0.462 19.499 19.000 0.062 0.000 1.033 127 A HN 0.364 nan 8.150 nan 0.000 0.488 128 R N 1.081 121.580 120.500 -0.002 0.000 2.664 128 R HA 0.371 4.709 4.340 -0.003 0.000 0.286 128 R C -2.320 173.990 176.300 0.017 0.000 0.967 128 R CA -2.096 53.986 56.100 -0.030 0.000 0.933 128 R CB 0.769 30.989 30.300 -0.132 0.000 1.146 128 R HN 0.396 nan 8.270 nan 0.000 0.468 129 P HA -0.114 nan 4.420 nan 0.000 0.220 129 P C -0.626 176.680 177.300 0.010 0.000 1.148 129 P CA 1.275 64.381 63.100 0.009 0.000 0.803 129 P CB 0.353 32.068 31.700 0.024 0.000 0.782 130 D N -3.943 116.470 120.400 0.021 0.000 2.779 130 D HA 0.067 4.706 4.640 -0.003 0.000 0.331 130 D C -0.318 176.001 176.300 0.032 0.000 1.331 130 D CA -0.685 53.329 54.000 0.022 0.000 0.866 130 D CB -0.390 40.422 40.800 0.020 0.000 1.409 130 D HN -0.246 nan 8.370 nan 0.000 0.486 131 D N -0.653 119.766 120.400 0.031 0.000 2.392 131 D HA -0.108 4.530 4.640 -0.003 0.000 0.228 131 D C 1.205 177.530 176.300 0.041 0.000 1.003 131 D CA 0.913 54.937 54.000 0.039 0.000 0.917 131 D CB -0.399 40.422 40.800 0.035 0.000 0.890 131 D HN 0.301 nan 8.370 nan 0.000 0.532 132 S N -0.596 115.126 115.700 0.037 0.000 2.501 132 S HA 0.001 4.469 4.470 -0.003 0.000 0.220 132 S C 0.898 175.526 174.600 0.047 0.000 0.997 132 S CA -0.573 57.649 58.200 0.036 0.000 0.919 132 S CB -0.445 62.772 63.200 0.029 0.000 0.778 132 S HN 0.204 nan 8.310 nan 0.000 0.523 133 L N 3.500 124.757 121.223 0.057 0.000 2.385 133 L HA 0.352 4.690 4.340 -0.003 0.000 0.285 133 L C 0.228 177.148 176.870 0.084 0.000 1.125 133 L CA -0.160 54.725 54.840 0.074 0.000 0.890 133 L CB -0.067 42.044 42.059 0.087 0.000 1.251 133 L HN 0.303 nan 8.230 nan 0.000 0.445 134 E N 6.342 126.587 120.200 0.076 0.000 2.585 134 E HA 0.045 4.394 4.350 -0.003 0.000 0.252 134 E C -2.139 174.522 176.600 0.100 0.000 0.981 134 E CA -1.262 55.182 56.400 0.074 0.000 0.943 134 E CB 0.542 30.270 29.700 0.047 0.000 0.923 134 E HN 0.430 nan 8.360 nan 0.000 0.486 135 P HA -0.022 nan 4.420 nan 0.000 0.272 135 P C -0.039 177.343 177.300 0.136 0.000 1.240 135 P CA -0.255 62.934 63.100 0.148 0.000 0.791 135 P CB 0.374 32.151 31.700 0.128 0.000 0.978 136 F N 1.320 121.296 119.950 0.044 0.000 2.065 136 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 136 F C 1.979 177.748 175.800 -0.051 0.000 1.112 136 F CA 1.600 59.570 58.000 -0.050 0.000 1.212 136 F CB -0.733 38.139 39.000 -0.214 0.000 0.975 136 F HN 0.200 nan 8.300 nan 0.000 0.476 137 F N 1.187 121.074 119.950 -0.104 0.000 2.216 137 F HA -0.156 4.370 4.527 -0.003 0.000 0.300 137 F C 1.992 177.687 175.800 -0.174 0.000 1.085 137 F CA 2.072 59.967 58.000 -0.174 0.000 1.326 137 F CB -0.604 38.377 39.000 -0.032 0.000 1.027 137 F HN 0.025 nan 8.300 nan 0.000 0.497 138 D N -1.161 119.264 120.400 0.041 0.000 2.117 138 D HA -0.159 4.480 4.640 -0.003 0.000 0.198 138 D C 2.358 178.582 176.300 -0.127 0.000 0.982 138 D CA 1.562 55.572 54.000 0.018 0.000 0.828 138 D CB -0.121 40.721 40.800 0.070 0.000 0.967 138 D HN 0.120 nan 8.370 nan 0.000 0.464 139 S N 0.250 115.822 115.700 -0.212 0.000 2.368 139 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 139 S C 1.781 176.160 174.600 -0.368 0.000 1.030 139 S CA 0.379 58.426 58.200 -0.254 0.000 0.999 139 S CB -0.275 62.769 63.200 -0.260 0.000 0.844 139 S HN 0.190 nan 8.310 nan 0.000 0.459 140 L N 1.998 122.852 121.223 -0.615 0.000 2.012 140 L HA -0.073 4.266 4.340 -0.003 0.000 0.210 140 L C 2.159 178.774 176.870 -0.426 0.000 1.073 140 L CA 1.755 56.210 54.840 -0.642 0.000 0.748 140 L CB -0.755 40.714 42.059 -0.983 0.000 0.891 140 L HN 0.148 nan 8.230 nan 0.000 0.431 141 V N -0.519 119.167 119.914 -0.380 0.000 2.453 141 V HA -0.234 3.885 4.120 -0.003 0.000 0.247 141 V C 2.565 178.563 176.094 -0.159 0.000 1.048 141 V CA 1.886 64.059 62.300 -0.211 0.000 1.049 141 V CB -0.640 31.137 31.823 -0.076 0.000 0.672 141 V HN 0.449 nan 8.190 nan 0.000 0.457 142 K N -0.337 119.975 120.400 -0.147 0.000 2.103 142 K HA -0.128 4.191 4.320 -0.003 0.000 0.204 142 K C 2.145 178.661 176.600 -0.141 0.000 1.052 142 K CA 1.216 57.432 56.287 -0.118 0.000 0.945 142 K CB -0.093 32.357 32.500 -0.084 0.000 0.722 142 K HN 0.502 nan 8.250 nan 0.000 0.443 143 Q N 0.011 119.716 119.800 -0.159 0.000 2.398 143 Q HA -0.010 4.329 4.340 -0.003 0.000 0.204 143 Q C 0.537 176.452 176.000 -0.142 0.000 0.932 143 Q CA 0.675 56.395 55.803 -0.137 0.000 0.916 143 Q CB 0.779 29.441 28.738 -0.128 0.000 1.024 143 Q HN 0.297 nan 8.270 nan 0.000 0.504 144 T N -4.275 110.173 114.554 -0.177 0.000 2.804 144 T HA 0.279 4.627 4.350 -0.003 0.000 0.290 144 T C -0.157 174.419 174.700 -0.207 0.000 1.099 144 T CA -0.788 61.230 62.100 -0.136 0.000 1.011 144 T CB 1.064 69.879 68.868 -0.088 0.000 1.291 144 T HN 0.013 nan 8.240 nan 0.000 0.523 145 H N -0.718 118.332 119.070 -0.033 0.000 2.524 145 H HA 0.454 5.009 4.556 -0.002 0.000 0.280 145 H C 0.380 175.711 175.328 0.004 0.000 1.018 145 H CA -0.094 55.947 56.048 -0.011 0.000 1.165 145 H CB -0.086 29.675 29.762 -0.002 0.000 1.411 145 H HN 0.297 nan 8.280 nan 0.000 0.569 146 V N 3.117 123.061 119.914 0.050 0.000 2.540 146 V HA 0.009 4.127 4.120 -0.003 0.000 0.297 146 V C -1.748 174.391 176.094 0.075 0.000 1.024 146 V CA -1.335 61.000 62.300 0.058 0.000 1.105 146 V CB 0.580 32.391 31.823 -0.020 0.000 0.938 146 V HN 0.222 nan 8.190 nan 0.000 0.482 147 P HA 0.005 nan 4.420 nan 0.000 0.266 147 P C -0.011 177.417 177.300 0.213 0.000 1.193 147 P CA -0.091 63.102 63.100 0.155 0.000 0.770 147 P CB 0.268 32.069 31.700 0.168 0.000 0.836 148 N N 3.115 121.944 118.700 0.216 0.000 2.971 148 N HA 0.184 4.922 4.740 -0.003 0.000 0.294 148 N C -0.920 174.787 175.510 0.329 0.000 1.210 148 N CA 0.324 53.581 53.050 0.345 0.000 1.157 148 N CB -1.170 37.467 38.487 0.249 0.000 1.450 148 N HN 0.333 nan 8.380 nan 0.000 0.527 149 L N 1.600 123.061 121.223 0.397 0.000 2.672 149 L HA 0.561 4.900 4.340 -0.003 0.000 0.256 149 L C -1.869 175.148 176.870 0.244 0.000 0.946 149 L CA -0.913 54.024 54.840 0.161 0.000 0.889 149 L CB 0.971 43.061 42.059 0.051 0.000 1.441 149 L HN 0.134 nan 8.230 nan 0.000 0.418 150 F N 1.323 121.225 119.950 -0.081 0.000 2.626 150 F HA 0.922 5.448 4.527 -0.003 0.000 0.311 150 F C -1.023 174.708 175.800 -0.116 0.000 1.088 150 F CA -0.443 57.507 58.000 -0.084 0.000 0.949 150 F CB 1.748 40.653 39.000 -0.158 0.000 1.322 150 F HN 0.488 nan 8.300 nan 0.000 0.461 151 S N 1.891 117.590 115.700 -0.001 0.000 2.570 151 S HA 0.868 5.336 4.470 -0.003 0.000 0.286 151 S C -1.551 173.059 174.600 0.017 0.000 1.099 151 S CA -0.857 57.216 58.200 -0.212 0.000 0.913 151 S CB 1.949 64.848 63.200 -0.501 0.000 1.085 151 S HN 0.863 nan 8.310 nan 0.000 0.480 152 L N 1.672 122.867 121.223 -0.046 0.000 2.385 152 L HA 0.570 4.909 4.340 -0.003 0.000 0.273 152 L C -0.525 176.403 176.870 0.096 0.000 0.990 152 L CA -0.406 54.473 54.840 0.064 0.000 0.821 152 L CB 2.114 44.221 42.059 0.079 0.000 1.279 152 L HN 0.786 nan 8.230 nan 0.000 0.412 153 Q N 4.886 124.771 119.800 0.142 0.000 2.401 153 Q HA 0.482 4.820 4.340 -0.003 0.000 0.260 153 Q C -1.717 174.250 176.000 -0.055 0.000 1.034 153 Q CA -0.547 55.338 55.803 0.137 0.000 0.737 153 Q CB 1.279 30.104 28.738 0.145 0.000 1.227 153 Q HN 0.626 nan 8.270 nan 0.000 0.488 154 L N 3.630 124.751 121.223 -0.169 0.000 2.257 154 L HA 0.483 4.821 4.340 -0.003 0.000 0.290 154 L C -0.640 176.112 176.870 -0.196 0.000 1.044 154 L CA -0.847 53.713 54.840 -0.467 0.000 0.810 154 L CB 1.180 42.748 42.059 -0.817 0.000 1.193 154 L HN 0.643 nan 8.230 nan 0.000 0.425 155 c N 3.303 121.879 118.600 -0.040 0.000 2.239 155 c HA 0.588 5.157 4.570 -0.003 0.000 0.325 155 c C 1.170 175.380 174.090 0.200 0.000 1.231 155 c CA -0.833 55.541 56.329 0.075 0.000 1.652 155 c CB 0.087 42.633 42.510 0.060 0.000 2.284 155 c HN 0.944 nan 8.230 nan 0.000 0.499 156 G N 1.938 110.834 108.800 0.160 0.000 2.580 156 G HA2 0.590 4.549 3.960 -0.003 0.000 0.278 156 G HA3 0.590 4.549 3.960 -0.003 0.000 0.278 156 G C 0.123 175.074 174.900 0.084 0.000 1.212 156 G CA -0.063 45.140 45.100 0.171 0.000 0.939 156 G HN 1.048 nan 8.290 nan 0.000 0.513 171 G N -1.597 107.278 108.800 0.124 0.000 2.753 171 G HA2 1.143 5.101 3.960 -0.003 0.000 0.303 171 G HA3 1.143 5.101 3.960 -0.003 0.000 0.303 171 G C -0.065 174.929 174.900 0.155 0.000 1.242 171 G CA -0.205 44.949 45.100 0.091 0.000 0.810 171 G HN 2.716 nan 8.290 nan 0.000 0.515 172 G N -1.854 106.978 108.800 0.053 0.000 2.362 172 G HA2 0.530 4.489 3.960 -0.003 0.000 0.288 172 G HA3 0.530 4.489 3.960 -0.003 0.000 0.288 172 G C -1.164 173.739 174.900 0.006 0.000 1.305 172 G CA 0.373 45.480 45.100 0.012 0.000 0.910 172 G HN 1.500 nan 8.290 nan 0.000 0.518 173 S N -0.426 115.282 115.700 0.012 0.000 2.547 173 S HA 0.706 5.174 4.470 -0.003 0.000 0.281 173 S C -0.446 174.196 174.600 0.070 0.000 1.118 173 S CA -0.469 57.756 58.200 0.042 0.000 0.947 173 S CB 1.728 64.958 63.200 0.050 0.000 1.053 173 S HN 0.934 nan 8.310 nan 0.000 0.482 174 M N 4.658 124.303 119.600 0.075 0.000 2.043 174 M HA 0.491 4.969 4.480 -0.003 0.000 0.322 174 M C -1.774 174.601 176.300 0.125 0.000 0.962 174 M CA -0.667 54.688 55.300 0.091 0.000 0.927 174 M CB 0.206 32.830 32.600 0.038 0.000 1.466 174 M HN 0.447 nan 8.290 nan 0.000 0.412 175 I N 6.633 127.285 120.570 0.137 0.000 2.312 175 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 175 I C -0.257 175.933 176.117 0.121 0.000 1.031 175 I CA -0.386 60.968 61.300 0.092 0.000 1.293 175 I CB 0.595 38.575 38.000 -0.034 0.000 1.403 175 I HN 0.743 nan 8.210 nan 0.000 0.484 176 I N 5.094 125.784 120.570 0.199 0.000 2.339 176 I HA 0.458 4.626 4.170 -0.003 0.000 0.290 176 I C 1.026 177.329 176.117 0.310 0.000 0.994 176 I CA -0.064 61.416 61.300 0.299 0.000 1.191 176 I CB 1.534 39.711 38.000 0.296 0.000 1.343 176 I HN 0.859 nan 8.210 nan 0.000 0.458 177 G N 3.900 112.882 108.800 0.303 0.000 2.176 177 G HA2 -0.066 3.893 3.960 -0.003 0.000 0.232 177 G HA3 -0.066 3.893 3.960 -0.003 0.000 0.232 177 G C 0.204 175.220 174.900 0.193 0.000 0.986 177 G CA -0.236 45.042 45.100 0.297 0.000 0.643 177 G HN 1.178 nan 8.290 nan 0.000 0.522 178 G N -1.215 107.490 108.800 -0.158 0.000 2.427 178 G HA2 0.596 4.555 3.960 -0.003 0.000 0.306 178 G HA3 0.596 4.555 3.960 -0.003 0.000 0.306 178 G C -1.595 172.980 174.900 -0.541 0.000 1.280 178 G CA -0.336 44.513 45.100 -0.420 0.000 0.837 178 G HN 0.777 nan 8.290 nan 0.000 0.482 179 I N 0.823 121.119 120.570 -0.457 0.000 2.509 179 I HA 0.360 4.529 4.170 -0.003 0.000 0.293 179 I C -1.356 174.631 176.117 -0.217 0.000 1.020 179 I CA -0.689 60.472 61.300 -0.232 0.000 1.088 179 I CB 2.316 40.226 38.000 -0.149 0.000 1.267 179 I HN 0.354 nan 8.210 nan 0.000 0.430 180 D N 5.065 125.426 120.400 -0.064 0.000 2.392 180 D HA 0.190 4.829 4.640 -0.003 0.000 0.228 180 D C 0.966 177.222 176.300 -0.072 0.000 1.074 180 D CA -0.243 53.739 54.000 -0.031 0.000 0.838 180 D CB 0.830 41.631 40.800 0.002 0.000 1.067 180 D HN 0.491 nan 8.370 nan 0.000 0.511 181 H N 1.717 120.833 119.070 0.077 0.000 2.489 181 H HA -0.109 4.445 4.556 -0.003 0.000 0.293 181 H C 1.786 176.938 175.328 -0.293 0.000 1.066 181 H CA 1.328 57.307 56.048 -0.114 0.000 1.305 181 H CB 0.264 29.958 29.762 -0.114 0.000 1.386 181 H HN 0.412 nan 8.280 nan 0.000 0.551 182 S N 0.481 116.140 115.700 -0.070 0.000 2.515 182 S HA 0.003 4.472 4.470 -0.003 0.000 0.231 182 S C 1.852 176.358 174.600 -0.157 0.000 0.987 182 S CA 0.186 58.324 58.200 -0.103 0.000 0.936 182 S CB -0.419 62.755 63.200 -0.043 0.000 0.766 182 S HN 0.298 nan 8.310 nan 0.000 0.528 183 L N 0.496 121.569 121.223 -0.250 0.000 2.592 183 L HA 0.338 4.676 4.340 -0.003 0.000 0.227 183 L C 0.259 176.991 176.870 -0.230 0.000 1.127 183 L CA -0.251 54.382 54.840 -0.344 0.000 0.884 183 L CB -0.452 41.178 42.059 -0.714 0.000 1.065 183 L HN 0.592 nan 8.230 nan 0.000 0.457 184 Y N -2.404 117.728 120.300 -0.280 0.000 2.638 184 Y HA 0.635 5.183 4.550 -0.002 0.000 0.335 184 Y C -0.477 175.411 175.900 -0.019 0.000 1.155 184 Y CA -1.580 56.457 58.100 -0.104 0.000 1.046 184 Y CB 0.861 39.314 38.460 -0.011 0.000 1.303 184 Y HN -0.078 nan 8.280 nan 0.000 0.460 185 T N -0.718 113.884 114.554 0.080 0.000 2.930 185 T HA 0.812 5.161 4.350 -0.003 0.000 0.290 185 T C 0.411 175.195 174.700 0.140 0.000 1.052 185 T CA -0.282 61.813 62.100 -0.007 0.000 1.017 185 T CB 1.096 69.969 68.868 0.008 0.000 1.137 185 T HN 2.384 nan 8.240 nan 0.000 0.511 186 G N 1.368 110.218 108.800 0.083 0.000 2.698 186 G HA2 -0.053 3.906 3.960 -0.003 0.000 0.233 186 G HA3 -0.053 3.906 3.960 -0.003 0.000 0.233 186 G C -0.187 174.846 174.900 0.221 0.000 1.352 186 G CA -0.281 44.904 45.100 0.142 0.000 0.879 186 G HN 1.255 nan 8.290 nan 0.000 0.567 187 S N -0.825 114.991 115.700 0.192 0.000 2.646 187 S HA 0.672 5.141 4.470 -0.003 0.000 0.276 187 S C 0.423 175.021 174.600 -0.002 0.000 1.222 187 S CA -0.580 57.666 58.200 0.076 0.000 1.014 187 S CB 1.475 64.582 63.200 -0.156 0.000 0.991 187 S HN 0.646 nan 8.310 nan 0.000 0.533 188 L N 1.596 122.694 121.223 -0.208 0.000 2.292 188 L HA 0.401 4.739 4.340 -0.003 0.000 0.284 188 L C -1.239 175.226 176.870 -0.675 0.000 1.065 188 L CA -0.296 54.281 54.840 -0.438 0.000 0.806 188 L CB 0.659 42.387 42.059 -0.551 0.000 1.175 188 L HN 0.655 nan 8.230 nan 0.000 0.431 189 W N 2.786 123.668 121.300 -0.698 0.000 2.587 189 W HA 0.452 5.110 4.660 -0.003 0.000 0.324 189 W C -0.733 175.165 176.519 -1.034 0.000 1.040 189 W CA -0.264 56.530 57.345 -0.919 0.000 1.222 189 W CB 1.080 29.680 29.460 -1.433 0.000 1.381 189 W HN 0.212 nan 8.180 nan 0.000 0.483 190 Y N 1.513 121.622 120.300 -0.319 0.000 2.387 190 Y HA 0.566 5.114 4.550 -0.003 0.000 0.336 190 Y C 0.566 176.628 175.900 0.270 0.000 1.067 190 Y CA -0.772 57.295 58.100 -0.054 0.000 1.114 190 Y CB 2.163 40.576 38.460 -0.078 0.000 1.208 190 Y HN 0.160 nan 8.280 nan 0.000 0.458 191 T N 4.394 119.252 114.554 0.507 0.000 2.863 191 T HA 0.513 4.862 4.350 -0.003 0.000 0.285 191 T C -2.898 171.970 174.700 0.279 0.000 1.009 191 T CA -2.614 59.758 62.100 0.453 0.000 0.989 191 T CB 1.151 70.270 68.868 0.418 0.000 1.004 191 T HN 0.239 nan 8.240 nan 0.000 0.455 192 P HA 0.300 nan 4.420 nan 0.000 0.271 192 P C -0.565 176.833 177.300 0.163 0.000 1.218 192 P CA -0.233 62.961 63.100 0.156 0.000 0.780 192 P CB 0.345 32.120 31.700 0.124 0.000 0.901 193 I N 3.458 124.123 120.570 0.159 0.000 2.322 193 I HA 0.165 4.334 4.170 -0.003 0.000 0.292 193 I C 1.950 178.159 176.117 0.154 0.000 1.060 193 I CA -0.107 61.313 61.300 0.200 0.000 1.309 193 I CB 0.558 38.706 38.000 0.247 0.000 1.415 193 I HN 0.440 nan 8.210 nan 0.000 0.492 194 R N 5.758 126.361 120.500 0.171 0.000 2.081 194 R HA -0.023 4.316 4.340 -0.003 0.000 0.235 194 R C 0.806 177.168 176.300 0.103 0.000 1.131 194 R CA 1.335 57.517 56.100 0.137 0.000 0.960 194 R CB 0.287 30.685 30.300 0.164 0.000 0.856 194 R HN 0.598 nan 8.270 nan 0.000 0.436 195 R N 0.079 120.675 120.500 0.160 0.000 2.604 195 R HA 0.108 4.446 4.340 -0.003 0.000 0.270 195 R C -1.621 174.760 176.300 0.136 0.000 1.052 195 R CA -0.468 55.675 56.100 0.072 0.000 0.902 195 R CB 1.607 31.887 30.300 -0.033 0.000 1.233 195 R HN 0.033 nan 8.270 nan 0.000 0.455 196 E N 4.888 125.000 120.200 -0.147 0.000 1.856 196 E HA 0.098 4.446 4.350 -0.003 0.000 0.263 196 E C -0.238 176.274 176.600 -0.147 0.000 1.137 196 E CA -0.038 56.021 56.400 -0.568 0.000 1.007 196 E CB 0.269 29.315 29.700 -1.091 0.000 1.117 196 E HN 0.499 nan 8.360 nan 0.000 0.438 197 W N 1.701 122.940 121.300 -0.102 0.000 4.565 197 W HA 0.192 4.851 4.660 -0.001 0.000 0.169 197 W C -0.394 176.109 176.519 -0.028 0.000 3.393 197 W CA -0.231 57.086 57.345 -0.047 0.000 1.387 197 W CB -0.418 28.994 29.460 -0.079 0.000 1.999 197 W HN 0.041 nan 8.180 nan 0.000 0.487 198 Y N 0.529 120.620 120.300 -0.348 0.000 2.344 198 Y HA 0.353 4.901 4.550 -0.003 0.000 0.330 198 Y C -0.212 175.615 175.900 -0.121 0.000 1.330 198 Y CA -0.513 57.374 58.100 -0.355 0.000 1.479 198 Y CB 0.134 38.222 38.460 -0.620 0.000 1.428 198 Y HN -0.152 nan 8.280 nan 0.000 0.544 199 Y N 1.043 121.528 120.300 0.308 0.000 2.636 199 Y HA 0.126 4.675 4.550 -0.002 0.000 0.341 199 Y C 0.350 176.393 175.900 0.238 0.000 1.169 199 Y CA -0.305 57.997 58.100 0.336 0.000 1.498 199 Y CB -0.119 38.557 38.460 0.360 0.000 1.362 199 Y HN 0.412 nan 8.280 nan 0.000 0.494 200 E N 2.977 123.379 120.200 0.338 0.000 2.283 200 E HA 0.468 4.816 4.350 -0.003 0.000 0.278 200 E C -0.790 175.962 176.600 0.253 0.000 1.027 200 E CA -0.543 56.025 56.400 0.279 0.000 0.843 200 E CB 0.900 30.844 29.700 0.408 0.000 1.062 200 E HN 0.437 nan 8.360 nan 0.000 0.401 201 V N 1.439 121.469 119.914 0.194 0.000 3.158 201 V HA 0.636 4.755 4.120 -0.003 0.000 0.311 201 V C -0.531 175.635 176.094 0.121 0.000 1.181 201 V CA -1.000 61.395 62.300 0.158 0.000 1.054 201 V CB 1.691 33.599 31.823 0.143 0.000 1.085 201 V HN 0.613 nan 8.190 nan 0.000 0.446 202 I N 1.666 122.289 120.570 0.088 0.000 2.410 202 I HA 0.487 4.655 4.170 -0.003 0.000 0.286 202 I C -0.787 175.340 176.117 0.017 0.000 1.009 202 I CA -0.402 60.942 61.300 0.074 0.000 1.111 202 I CB 1.824 39.875 38.000 0.085 0.000 1.262 202 I HN 0.502 nan 8.210 nan 0.000 0.443 203 I N 6.695 127.280 120.570 0.024 0.000 2.342 203 I HA 0.127 4.295 4.170 -0.003 0.000 0.291 203 I C 1.123 177.269 176.117 0.049 0.000 1.010 203 I CA -0.258 61.020 61.300 -0.038 0.000 1.308 203 I CB 1.654 39.606 38.000 -0.079 0.000 1.400 203 I HN 0.487 nan 8.210 nan 0.000 0.488 204 V N 2.681 122.595 119.914 0.001 0.000 3.661 204 V HA 0.412 4.531 4.120 -0.003 0.000 0.271 204 V C 0.551 176.668 176.094 0.038 0.000 1.315 204 V CA 0.059 62.391 62.300 0.053 0.000 1.072 204 V CB -0.094 31.734 31.823 0.007 0.000 0.830 204 V HN 0.859 nan 8.190 nan 0.000 0.443 205 R N -0.492 119.956 120.500 -0.087 0.000 2.634 205 R HA 0.671 5.009 4.340 -0.003 0.000 0.263 205 R C -2.471 173.645 176.300 -0.306 0.000 1.060 205 R CA -0.368 55.611 56.100 -0.201 0.000 0.898 205 R CB 2.659 32.616 30.300 -0.573 0.000 1.253 205 R HN 0.060 nan 8.270 nan 0.000 0.461 206 V N 2.786 122.492 119.914 -0.347 0.000 2.638 206 V HA 0.475 4.593 4.120 -0.003 0.000 0.306 206 V C -0.862 175.157 176.094 -0.125 0.000 1.052 206 V CA -0.704 61.408 62.300 -0.312 0.000 0.885 206 V CB 2.000 33.482 31.823 -0.568 0.000 0.999 206 V HN 0.774 nan 8.190 nan 0.000 0.424 207 E N 4.579 124.746 120.200 -0.054 0.000 2.266 207 E HA 0.603 4.952 4.350 -0.003 0.000 0.268 207 E C -1.497 175.089 176.600 -0.023 0.000 0.879 207 E CA -0.875 55.510 56.400 -0.024 0.000 0.762 207 E CB 2.836 32.552 29.700 0.025 0.000 1.199 207 E HN 0.365 nan 8.360 nan 0.000 0.422 208 I N 2.951 123.511 120.570 -0.017 0.000 2.382 208 I HA 0.196 4.365 4.170 -0.003 0.000 0.285 208 I C -0.051 176.078 176.117 0.020 0.000 1.007 208 I CA -0.690 60.608 61.300 -0.003 0.000 1.142 208 I CB 0.613 38.599 38.000 -0.022 0.000 1.289 208 I HN 0.623 nan 8.210 nan 0.000 0.453 209 N N 5.011 123.739 118.700 0.046 0.000 2.740 209 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 209 N C 1.146 176.677 175.510 0.035 0.000 1.062 209 N CA 1.370 54.452 53.050 0.054 0.000 0.704 209 N CB -0.740 37.782 38.487 0.060 0.000 0.968 209 N HN 1.113 nan 8.380 nan 0.000 0.547 210 G N -1.224 107.592 108.800 0.026 0.000 2.205 210 G HA2 -0.387 3.572 3.960 -0.003 0.000 0.261 210 G HA3 -0.387 3.572 3.960 -0.003 0.000 0.261 210 G C -0.057 174.844 174.900 0.002 0.000 0.980 210 G CA 0.629 45.740 45.100 0.019 0.000 0.632 210 G HN 0.712 nan 8.290 nan 0.000 0.533 211 Q N 1.042 120.841 119.800 -0.002 0.000 2.322 211 Q HA 0.430 4.768 4.340 -0.003 0.000 0.256 211 Q C -0.450 175.532 176.000 -0.030 0.000 0.960 211 Q CA -0.673 55.120 55.803 -0.016 0.000 0.934 211 Q CB 0.575 29.306 28.738 -0.013 0.000 1.200 211 Q HN 0.234 nan 8.270 nan 0.000 0.435 212 D N 3.590 123.962 120.400 -0.046 0.000 2.493 212 D HA -0.100 4.538 4.640 -0.003 0.000 0.240 212 D C 0.678 176.962 176.300 -0.028 0.000 1.142 212 D CA 0.026 53.991 54.000 -0.059 0.000 0.872 212 D CB 0.952 41.703 40.800 -0.081 0.000 1.173 212 D HN 0.612 nan 8.370 nan 0.000 0.467 213 L N 4.212 125.434 121.223 -0.001 0.000 2.362 213 L HA -0.008 4.330 4.340 -0.003 0.000 0.219 213 L C 1.413 178.303 176.870 0.032 0.000 1.134 213 L CA 1.144 56.002 54.840 0.030 0.000 0.807 213 L CB -0.827 41.287 42.059 0.092 0.000 0.927 213 L HN 0.807 nan 8.230 nan 0.000 0.447 214 K N -0.343 120.074 120.400 0.027 0.000 3.096 214 K HA -0.230 4.088 4.320 -0.003 0.000 0.266 214 K C -0.397 176.184 176.600 -0.031 0.000 1.043 214 K CA 0.533 56.815 56.287 -0.008 0.000 0.758 214 K CB -1.033 31.451 32.500 -0.026 0.000 1.260 214 K HN 0.376 nan 8.250 nan 0.000 0.481 215 M N 0.490 120.066 119.600 -0.041 0.000 2.644 215 M HA 0.205 4.684 4.480 -0.003 0.000 0.316 215 M C 0.087 176.212 176.300 -0.293 0.000 1.200 215 M CA -0.878 54.312 55.300 -0.182 0.000 0.944 215 M CB 1.162 33.600 32.600 -0.270 0.000 1.691 215 M HN 0.086 nan 8.290 nan 0.000 0.471 216 D N 1.206 121.439 120.400 -0.279 0.000 2.417 216 D HA 0.009 4.647 4.640 -0.003 0.000 0.250 216 D C 1.111 177.163 176.300 -0.414 0.000 1.166 216 D CA -0.134 53.720 54.000 -0.244 0.000 0.881 216 D CB 1.117 41.814 40.800 -0.170 0.000 1.164 216 D HN 0.878 nan 8.370 nan 0.000 0.467 217 c N 4.060 122.488 118.600 -0.287 0.000 2.409 217 c HA -0.065 4.503 4.570 -0.003 0.000 0.284 217 c C 2.101 176.105 174.090 -0.143 0.000 1.354 217 c CA 0.112 56.302 56.329 -0.231 0.000 1.787 217 c CB -0.662 41.882 42.510 0.057 0.000 1.900 217 c HN 0.625 nan 8.230 nan 0.000 0.520 218 K N 0.878 121.216 120.400 -0.104 0.000 2.147 218 K HA -0.116 4.203 4.320 -0.003 0.000 0.205 218 K C 2.173 178.766 176.600 -0.012 0.000 1.049 218 K CA 1.596 57.881 56.287 -0.005 0.000 0.936 218 K CB -0.198 32.307 32.500 0.008 0.000 0.722 218 K HN 0.609 nan 8.250 nan 0.000 0.446 219 E N 0.165 120.267 120.200 -0.163 0.000 2.150 219 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 219 E C 1.846 178.450 176.600 0.006 0.000 0.985 219 E CA 1.179 57.505 56.400 -0.123 0.000 0.814 219 E CB -0.206 29.350 29.700 -0.240 0.000 0.752 219 E HN 0.546 nan 8.360 nan 0.000 0.466 220 Y N 0.905 121.234 120.300 0.047 0.000 2.352 220 Y HA -0.063 4.485 4.550 -0.002 0.000 0.292 220 Y C 1.504 177.434 175.900 0.050 0.000 1.136 220 Y CA 0.436 58.557 58.100 0.036 0.000 1.227 220 Y CB 0.184 38.649 38.460 0.008 0.000 0.991 220 Y HN 0.037 nan 8.280 nan 0.000 0.545 221 N N -1.136 117.693 118.700 0.215 0.000 2.291 221 N HA -0.034 4.705 4.740 -0.003 0.000 0.244 221 N C -0.792 174.809 175.510 0.152 0.000 1.216 221 N CA -0.175 52.975 53.050 0.167 0.000 0.879 221 N CB 0.102 38.693 38.487 0.174 0.000 1.167 221 N HN 0.168 nan 8.380 nan 0.000 0.515 222 Y N 2.960 123.265 120.300 0.009 0.000 2.677 222 Y HA -0.015 4.534 4.550 -0.003 0.000 0.335 222 Y C 1.131 176.957 175.900 -0.123 0.000 1.162 222 Y CA 0.663 58.697 58.100 -0.110 0.000 1.483 222 Y CB -0.030 38.343 38.460 -0.146 0.000 1.209 222 Y HN 0.298 nan 8.280 nan 0.000 0.528 223 D N 1.855 121.758 120.400 -0.829 0.000 3.801 223 D HA -0.224 4.415 4.640 -0.003 0.000 0.209 223 D C -0.975 175.345 176.300 0.034 0.000 0.969 223 D CA 2.110 55.777 54.000 -0.555 0.000 2.271 223 D CB -1.192 39.243 40.800 -0.609 0.000 1.187 223 D HN 0.818 nan 8.370 nan 0.000 0.487 224 K N -1.533 118.864 120.400 -0.005 0.000 2.772 224 K HA 0.647 4.966 4.320 -0.003 0.000 0.292 224 K C -1.772 174.841 176.600 0.022 0.000 1.049 224 K CA -0.763 55.584 56.287 0.098 0.000 0.846 224 K CB 1.148 33.729 32.500 0.136 0.000 1.514 224 K HN 0.075 nan 8.250 nan 0.000 0.373 225 S N 0.918 116.649 115.700 0.052 0.000 2.594 225 S HA 0.666 5.134 4.470 -0.003 0.000 0.296 225 S C -0.573 174.042 174.600 0.024 0.000 1.124 225 S CA -0.832 57.384 58.200 0.027 0.000 1.011 225 S CB 0.562 63.798 63.200 0.060 0.000 1.016 225 S HN 0.567 nan 8.310 nan 0.000 0.485 226 I N -0.562 119.996 120.570 -0.020 0.000 3.042 226 I HA 0.824 4.992 4.170 -0.003 0.000 0.310 226 I C -1.331 174.838 176.117 0.086 0.000 1.117 226 I CA -1.275 60.038 61.300 0.021 0.000 1.003 226 I CB 1.867 39.786 38.000 -0.135 0.000 1.228 226 I HN 0.258 nan 8.210 nan 0.000 0.443 227 V N 2.384 122.413 119.914 0.191 0.000 2.370 227 V HA 0.423 4.542 4.120 -0.003 0.000 0.283 227 V C -1.064 175.169 176.094 0.232 0.000 1.023 227 V CA 0.017 62.446 62.300 0.214 0.000 0.857 227 V CB 1.067 33.037 31.823 0.244 0.000 0.985 227 V HN 0.763 nan 8.190 nan 0.000 0.443 228 D N 2.813 123.302 120.400 0.149 0.000 2.421 228 D HA 0.232 4.871 4.640 -0.003 0.000 0.254 228 D C 1.079 177.425 176.300 0.077 0.000 1.238 228 D CA -0.073 53.992 54.000 0.108 0.000 0.919 228 D CB 1.949 42.783 40.800 0.056 0.000 1.152 228 D HN 0.463 nan 8.370 nan 0.000 0.552 229 S N 1.474 117.208 115.700 0.057 0.000 2.469 229 S HA -0.019 4.449 4.470 -0.003 0.000 0.238 229 S C 1.735 176.350 174.600 0.026 0.000 0.998 229 S CA 0.679 58.897 58.200 0.031 0.000 0.957 229 S CB 0.006 63.188 63.200 -0.030 0.000 0.764 229 S HN 0.419 nan 8.310 nan 0.000 0.514 230 G N 0.177 108.972 108.800 -0.008 0.000 3.141 230 G HA2 0.323 4.281 3.960 -0.003 0.000 0.218 230 G HA3 0.323 4.281 3.960 -0.003 0.000 0.218 230 G C 0.016 174.904 174.900 -0.019 0.000 1.170 230 G CA -0.141 44.931 45.100 -0.048 0.000 0.769 230 G HN 0.457 nan 8.290 nan 0.000 0.546 231 T N 0.011 114.575 114.554 0.017 0.000 2.807 231 T HA 0.367 4.716 4.350 -0.003 0.000 0.279 231 T C 1.333 176.062 174.700 0.048 0.000 0.993 231 T CA -0.363 61.751 62.100 0.023 0.000 0.970 231 T CB 1.975 70.851 68.868 0.012 0.000 0.950 231 T HN -0.018 nan 8.240 nan 0.000 0.441 232 T N 3.223 117.805 114.554 0.048 0.000 2.701 232 T HA -0.018 4.330 4.350 -0.003 0.000 0.263 232 T C 1.127 175.857 174.700 0.050 0.000 1.040 232 T CA 0.956 63.093 62.100 0.061 0.000 1.147 232 T CB -0.082 68.815 68.868 0.049 0.000 0.865 232 T HN 0.435 nan 8.240 nan 0.000 0.426 233 N N 1.042 119.755 118.700 0.022 0.000 2.364 233 N HA 0.395 5.134 4.740 -0.003 0.000 0.264 233 N C -0.746 174.765 175.510 0.002 0.000 1.263 233 N CA -0.745 52.303 53.050 -0.002 0.000 0.959 233 N CB 0.192 38.659 38.487 -0.034 0.000 1.204 233 N HN 0.095 nan 8.380 nan 0.000 0.550 234 L N 0.736 121.947 121.223 -0.020 0.000 2.264 234 L HA 0.370 4.709 4.340 -0.003 0.000 0.287 234 L C -0.409 176.450 176.870 -0.018 0.000 1.039 234 L CA -0.203 54.630 54.840 -0.011 0.000 0.829 234 L CB -0.108 41.937 42.059 -0.023 0.000 1.211 234 L HN 0.332 nan 8.230 nan 0.000 0.427 235 R N 5.654 126.146 120.500 -0.013 0.000 2.368 235 R HA 0.727 5.065 4.340 -0.003 0.000 0.302 235 R C -1.160 175.147 176.300 0.012 0.000 1.002 235 R CA -0.677 55.412 56.100 -0.019 0.000 0.929 235 R CB 1.322 31.597 30.300 -0.040 0.000 1.073 235 R HN 0.606 nan 8.270 nan 0.000 0.464 236 L N 3.390 124.642 121.223 0.048 0.000 2.370 236 L HA 0.506 4.845 4.340 -0.003 0.000 0.266 236 L C -2.375 174.558 176.870 0.106 0.000 1.002 236 L CA -2.797 52.104 54.840 0.102 0.000 0.818 236 L CB 2.329 44.497 42.059 0.183 0.000 1.325 236 L HN 0.282 nan 8.230 nan 0.000 0.418 237 P HA -0.009 nan 4.420 nan 0.000 0.266 237 P C 0.068 177.458 177.300 0.150 0.000 1.195 237 P CA -0.169 63.000 63.100 0.116 0.000 0.768 237 P CB 0.742 32.531 31.700 0.148 0.000 0.838 238 K N 4.661 125.134 120.400 0.122 0.000 2.049 238 K HA -0.270 4.049 4.320 -0.003 0.000 0.219 238 K C 1.467 178.177 176.600 0.184 0.000 1.056 238 K CA 2.209 58.587 56.287 0.153 0.000 0.946 238 K CB -0.671 31.888 32.500 0.098 0.000 0.723 238 K HN 0.264 nan 8.250 nan 0.000 0.453 239 K N -0.457 120.010 120.400 0.112 0.000 2.103 239 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 239 K C 2.011 178.663 176.600 0.086 0.000 1.048 239 K CA 1.630 57.960 56.287 0.071 0.000 0.930 239 K CB -0.168 32.339 32.500 0.011 0.000 0.716 239 K HN 0.035 nan 8.250 nan 0.000 0.444 240 V N 0.820 120.811 119.914 0.129 0.000 2.379 240 V HA -0.209 3.910 4.120 -0.003 0.000 0.245 240 V C 1.914 178.101 176.094 0.155 0.000 1.044 240 V CA 1.466 63.862 62.300 0.160 0.000 1.036 240 V CB -0.534 31.432 31.823 0.237 0.000 0.664 240 V HN 0.219 nan 8.190 nan 0.000 0.453 241 F N 1.590 121.576 119.950 0.060 0.000 2.065 241 F HA -0.202 4.324 4.527 -0.003 0.000 0.298 241 F C 2.489 178.318 175.800 0.048 0.000 1.112 241 F CA 2.066 60.101 58.000 0.058 0.000 1.212 241 F CB -0.286 38.752 39.000 0.064 0.000 0.975 241 F HN 0.113 nan 8.300 nan 0.000 0.476 242 E N 0.701 120.885 120.200 -0.027 0.000 2.058 242 E HA -0.222 4.127 4.350 -0.003 0.000 0.194 242 E C 2.440 178.930 176.600 -0.182 0.000 0.997 242 E CA 1.371 57.686 56.400 -0.141 0.000 0.801 242 E CB -1.035 28.679 29.700 0.024 0.000 0.746 242 E HN 0.514 nan 8.360 nan 0.000 0.450 243 A N 1.390 124.154 122.820 -0.094 0.000 1.898 243 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 243 A C 2.430 179.937 177.584 -0.128 0.000 1.181 243 A CA 2.075 54.060 52.037 -0.086 0.000 0.620 243 A CB -0.590 18.394 19.000 -0.025 0.000 0.819 243 A HN 0.269 nan 8.150 nan 0.000 0.442 244 A N -0.509 122.232 122.820 -0.133 0.000 1.877 244 A HA -0.036 4.282 4.320 -0.003 0.000 0.216 244 A C 2.238 179.670 177.584 -0.252 0.000 1.186 244 A CA 1.885 53.833 52.037 -0.149 0.000 0.620 244 A CB -1.004 17.936 19.000 -0.100 0.000 0.822 244 A HN 0.399 nan 8.150 nan 0.000 0.443 245 V N 0.574 120.241 119.914 -0.413 0.000 2.343 245 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 245 V C 2.535 178.319 176.094 -0.518 0.000 1.051 245 V CA 2.150 64.121 62.300 -0.547 0.000 1.036 245 V CB -0.622 30.774 31.823 -0.712 0.000 0.654 245 V HN 0.442 nan 8.190 nan 0.000 0.451 246 K N 0.090 120.274 120.400 -0.359 0.000 2.032 246 K HA -0.168 4.150 4.320 -0.003 0.000 0.209 246 K C 2.481 178.935 176.600 -0.243 0.000 1.048 246 K CA 1.884 58.007 56.287 -0.274 0.000 0.927 246 K CB -0.963 31.433 32.500 -0.173 0.000 0.712 246 K HN 0.471 nan 8.250 nan 0.000 0.441 247 S N 0.784 116.364 115.700 -0.200 0.000 2.368 247 S HA -0.044 4.424 4.470 -0.003 0.000 0.224 247 S C 2.077 176.585 174.600 -0.154 0.000 1.029 247 S CA 0.673 58.788 58.200 -0.142 0.000 0.988 247 S CB -0.145 62.995 63.200 -0.100 0.000 0.838 247 S HN 0.227 nan 8.310 nan 0.000 0.462 248 I N 1.049 121.485 120.570 -0.223 0.000 2.252 248 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 248 I C 2.519 178.477 176.117 -0.266 0.000 1.102 248 I CA 1.192 62.377 61.300 -0.192 0.000 1.385 248 I CB -0.285 37.584 38.000 -0.217 0.000 1.064 248 I HN 0.275 nan 8.210 nan 0.000 0.414 249 K N 1.007 121.084 120.400 -0.538 0.000 2.057 249 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 249 K C 2.278 178.806 176.600 -0.121 0.000 1.049 249 K CA 1.567 57.588 56.287 -0.443 0.000 0.931 249 K CB -0.292 31.871 32.500 -0.562 0.000 0.714 249 K HN 0.301 nan 8.250 nan 0.000 0.440 250 A N 1.408 124.154 122.820 -0.124 0.000 1.933 250 A HA -0.087 4.232 4.320 -0.003 0.000 0.218 250 A C 2.307 179.882 177.584 -0.015 0.000 1.175 250 A CA 1.781 53.785 52.037 -0.055 0.000 0.628 250 A CB -0.575 18.386 19.000 -0.064 0.000 0.814 250 A HN 0.336 nan 8.150 nan 0.000 0.444 251 A N -0.116 122.700 122.820 -0.006 0.000 2.119 251 A HA 0.121 4.440 4.320 -0.003 0.000 0.216 251 A C 1.849 179.472 177.584 0.064 0.000 1.152 251 A CA 1.535 53.593 52.037 0.034 0.000 0.708 251 A CB -0.464 18.568 19.000 0.053 0.000 0.805 251 A HN 0.987 nan 8.150 nan 0.000 0.460 252 S N -0.366 115.390 115.700 0.094 0.000 2.562 252 S HA 0.154 4.623 4.470 -0.003 0.000 0.246 252 S C 1.057 175.727 174.600 0.117 0.000 1.056 252 S CA 0.408 58.673 58.200 0.108 0.000 1.042 252 S CB -0.373 62.972 63.200 0.242 0.000 0.822 252 S HN 0.633 nan 8.310 nan 0.000 0.465 253 S N 1.405 117.143 115.700 0.063 0.000 2.500 253 S HA -0.166 4.303 4.470 -0.003 0.000 0.239 253 S C 1.933 176.536 174.600 0.005 0.000 0.989 253 S CA 1.200 59.427 58.200 0.044 0.000 0.951 253 S CB -1.412 61.798 63.200 0.017 0.000 0.759 253 S HN 0.776 nan 8.310 nan 0.000 0.523 254 T N -0.859 113.685 114.554 -0.017 0.000 2.803 254 T HA -0.025 4.324 4.350 -0.003 0.000 0.269 254 T C 0.551 175.203 174.700 -0.080 0.000 1.052 254 T CA 1.016 63.086 62.100 -0.050 0.000 1.136 254 T CB -0.312 68.515 68.868 -0.068 0.000 0.864 254 T HN 0.380 nan 8.240 nan 0.000 0.467 255 E N 0.466 120.609 120.200 -0.096 0.000 2.314 255 E HA 0.474 4.823 4.350 -0.003 0.000 0.272 255 E C -0.877 175.528 176.600 -0.324 0.000 0.884 255 E CA -0.775 55.476 56.400 -0.249 0.000 0.753 255 E CB 2.093 31.592 29.700 -0.334 0.000 1.213 255 E HN 0.109 nan 8.360 nan 0.000 0.432 256 K N 1.850 122.010 120.400 -0.399 0.000 2.110 256 K HA 0.563 4.881 4.320 -0.003 0.000 0.263 256 K C -0.417 175.841 176.600 -0.571 0.000 0.975 256 K CA -0.459 55.678 56.287 -0.249 0.000 0.895 256 K CB 0.712 33.150 32.500 -0.104 0.000 1.060 256 K HN 0.317 nan 8.250 nan 0.000 0.448 257 F N 1.733 121.739 119.950 0.093 0.000 2.588 257 F HA 0.360 4.886 4.527 -0.002 0.000 0.314 257 F C -1.709 174.123 175.800 0.053 0.000 1.069 257 F CA -2.074 55.886 58.000 -0.066 0.000 0.931 257 F CB 1.329 40.127 39.000 -0.337 0.000 1.260 257 F HN 0.361 nan 8.300 nan 0.000 0.465 258 P HA 0.071 nan 4.420 nan 0.000 0.271 258 P C -0.071 177.384 177.300 0.259 0.000 1.218 258 P CA -0.063 63.136 63.100 0.167 0.000 0.780 258 P CB 1.106 32.866 31.700 0.099 0.000 0.901 259 D N 2.504 123.066 120.400 0.270 0.000 2.133 259 D HA -0.154 4.484 4.640 -0.003 0.000 0.195 259 D C 2.142 178.619 176.300 0.295 0.000 0.997 259 D CA 2.073 56.275 54.000 0.338 0.000 0.840 259 D CB -0.838 40.099 40.800 0.229 0.000 0.947 259 D HN 0.654 nan 8.370 nan 0.000 0.452 260 G N 0.170 109.093 108.800 0.205 0.000 2.462 260 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.220 260 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.220 260 G C 1.419 176.416 174.900 0.161 0.000 1.121 260 G CA 0.376 45.578 45.100 0.171 0.000 0.758 260 G HN 0.237 nan 8.290 nan 0.000 0.559 261 F N 0.548 120.467 119.950 -0.052 0.000 2.102 261 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 261 F C 2.207 177.874 175.800 -0.221 0.000 1.105 261 F CA 1.172 59.040 58.000 -0.220 0.000 1.239 261 F CB -0.414 38.299 39.000 -0.479 0.000 0.991 261 F HN 0.252 nan 8.300 nan 0.000 0.474 262 W N 0.326 121.573 121.300 -0.089 0.000 2.525 262 W HA 0.002 4.660 4.660 -0.002 0.000 0.259 262 W C 1.624 178.240 176.519 0.162 0.000 1.253 262 W CA 0.299 57.468 57.345 -0.293 0.000 1.262 262 W CB -0.432 28.883 29.460 -0.242 0.000 1.122 262 W HN 0.003 nan 8.180 nan 0.000 0.607 263 L N 0.197 121.619 121.223 0.331 0.000 2.607 263 L HA 0.339 4.678 4.340 -0.003 0.000 0.228 263 L C 1.880 178.861 176.870 0.185 0.000 1.123 263 L CA 0.538 55.568 54.840 0.316 0.000 0.890 263 L CB -0.618 41.585 42.059 0.240 0.000 1.103 263 L HN 0.215 nan 8.230 nan 0.000 0.468 264 G N 0.513 109.391 108.800 0.131 0.000 2.168 264 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.263 264 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.263 264 G C 0.741 175.681 174.900 0.067 0.000 0.977 264 G CA 0.675 45.818 45.100 0.072 0.000 0.659 264 G HN 0.505 nan 8.290 nan 0.000 0.533 265 E N -0.425 119.825 120.200 0.085 0.000 2.318 265 E HA 0.113 4.461 4.350 -0.003 0.000 0.193 265 E C 1.119 177.773 176.600 0.089 0.000 0.998 265 E CA 0.565 57.015 56.400 0.082 0.000 0.859 265 E CB 0.179 29.933 29.700 0.089 0.000 0.812 265 E HN 0.692 nan 8.360 nan 0.000 0.492 266 Q N 0.492 120.362 119.800 0.116 0.000 2.375 266 Q HA 0.497 4.835 4.340 -0.003 0.000 0.271 266 Q C -1.010 175.127 176.000 0.228 0.000 1.074 266 Q CA -0.470 55.419 55.803 0.144 0.000 0.808 266 Q CB 2.558 31.387 28.738 0.151 0.000 1.327 266 Q HN 0.015 nan 8.270 nan 0.000 0.441 267 L N 1.011 122.343 121.223 0.181 0.000 2.334 267 L HA 0.761 5.100 4.340 -0.003 0.000 0.270 267 L C -0.658 176.285 176.870 0.122 0.000 1.018 267 L CA -1.191 53.782 54.840 0.222 0.000 0.811 267 L CB 1.696 43.831 42.059 0.127 0.000 1.271 267 L HN 0.282 nan 8.230 nan 0.000 0.443 268 V N 0.319 120.289 119.914 0.093 0.000 2.577 268 V HA 0.403 4.521 4.120 -0.003 0.000 0.303 268 V C -0.563 175.400 176.094 -0.218 0.000 1.042 268 V CA -0.576 61.575 62.300 -0.248 0.000 0.872 268 V CB 1.862 33.322 31.823 -0.605 0.000 0.998 268 V HN 0.864 nan 8.190 nan 0.000 0.423 269 c N 3.962 122.374 118.600 -0.312 0.000 2.435 269 c HA 0.698 5.266 4.570 -0.003 0.000 0.333 269 c C -0.470 173.477 174.090 -0.239 0.000 1.202 269 c CA -0.898 55.369 56.329 -0.103 0.000 1.830 269 c CB 1.352 43.830 42.510 -0.054 0.000 2.326 269 c HN 0.861 nan 8.230 nan 0.000 0.507 270 W N 0.575 121.918 121.300 0.072 0.000 2.882 270 W HA 0.378 5.036 4.660 -0.003 0.000 0.345 270 W C -0.481 176.055 176.519 0.028 0.000 1.125 270 W CA -0.470 56.896 57.345 0.036 0.000 1.167 270 W CB 1.166 30.639 29.460 0.022 0.000 1.431 270 W HN 0.696 nan 8.180 nan 0.000 0.543 271 Q N 1.299 121.246 119.800 0.244 0.000 2.361 271 Q HA 0.270 4.608 4.340 -0.003 0.000 0.276 271 Q C 0.421 176.513 176.000 0.153 0.000 1.022 271 Q CA 0.006 55.895 55.803 0.143 0.000 0.898 271 Q CB 0.518 29.318 28.738 0.102 0.000 1.246 271 Q HN 0.390 nan 8.270 nan 0.000 0.410 272 A N 2.112 125.000 122.820 0.113 0.000 2.598 272 A HA 0.258 4.577 4.320 -0.003 0.000 0.239 272 A C 1.319 178.963 177.584 0.101 0.000 1.032 272 A CA 0.728 52.830 52.037 0.108 0.000 0.760 272 A CB -0.714 18.332 19.000 0.076 0.000 0.946 272 A HN 1.122 nan 8.150 nan 0.000 0.512 273 G N 1.807 110.676 108.800 0.116 0.000 2.179 273 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.257 273 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.257 273 G C 0.681 175.616 174.900 0.057 0.000 1.010 273 G CA 1.476 46.636 45.100 0.099 0.000 0.736 273 G HN 2.260 nan 8.290 nan 0.000 0.513 274 T N -3.690 110.882 114.554 0.030 0.000 3.043 274 T HA 0.351 4.699 4.350 -0.003 0.000 0.272 274 T C 0.876 175.433 174.700 -0.239 0.000 0.990 274 T CA 0.835 62.919 62.100 -0.026 0.000 0.897 274 T CB 0.448 69.356 68.868 0.067 0.000 1.111 274 T HN 0.374 nan 8.240 nan 0.000 0.529 275 T N 6.123 120.403 114.554 -0.457 0.000 2.778 275 T HA 0.152 4.501 4.350 -0.003 0.000 0.282 275 T C -2.186 171.823 174.700 -1.152 0.000 0.983 275 T CA -0.432 60.937 62.100 -1.219 0.000 1.193 275 T CB 0.578 68.477 68.868 -1.616 0.000 0.938 275 T HN 0.257 nan 8.240 nan 0.000 0.523 276 P HA 0.097 nan 4.420 nan 0.000 0.230 276 P C 0.269 177.350 177.300 -0.365 0.000 1.791 276 P CA -0.360 62.428 63.100 -0.520 0.000 1.020 276 P CB -0.288 31.204 31.700 -0.346 0.000 1.977 277 W N 2.236 123.439 121.300 -0.162 0.000 2.305 277 W HA -0.306 4.352 4.660 -0.003 0.000 0.308 277 W C 2.055 178.580 176.519 0.009 0.000 1.226 277 W CA 1.488 58.814 57.345 -0.033 0.000 1.253 277 W CB -1.608 27.789 29.460 -0.105 0.000 1.146 277 W HN 0.281 nan 8.180 nan 0.000 0.507 278 N N 1.694 120.450 118.700 0.093 0.000 2.258 278 N HA -0.248 4.491 4.740 -0.003 0.000 0.187 278 N C 1.365 176.854 175.510 -0.035 0.000 1.012 278 N CA 2.227 55.257 53.050 -0.033 0.000 0.870 278 N CB -1.424 36.930 38.487 -0.221 0.000 0.977 278 N HN 0.475 nan 8.380 nan 0.000 0.434 279 I N -4.589 115.913 120.570 -0.114 0.000 3.251 279 I HA 0.218 4.386 4.170 -0.003 0.000 0.277 279 I C -0.399 175.604 176.117 -0.189 0.000 1.268 279 I CA -0.032 61.148 61.300 -0.200 0.000 1.449 279 I CB -0.215 37.584 38.000 -0.335 0.000 1.083 279 I HN -0.190 nan 8.210 nan 0.000 0.464 280 F N 3.789 123.826 119.950 0.145 0.000 2.404 280 F HA 0.561 5.086 4.527 -0.003 0.000 0.339 280 F C -1.965 173.979 175.800 0.240 0.000 1.105 280 F CA -2.865 55.283 58.000 0.246 0.000 1.087 280 F CB 0.465 39.626 39.000 0.268 0.000 1.143 280 F HN -0.133 nan 8.300 nan 0.000 0.491 281 P HA 0.258 nan 4.420 nan 0.000 0.276 281 P C -0.848 176.671 177.300 0.365 0.000 1.261 281 P CA -0.297 62.990 63.100 0.313 0.000 0.800 281 P CB 1.579 33.410 31.700 0.218 0.000 1.066 282 V N -1.461 118.598 119.914 0.241 0.000 2.863 282 V HA 0.573 4.692 4.120 -0.003 0.000 0.307 282 V C 0.088 176.282 176.094 0.167 0.000 1.061 282 V CA -0.747 61.689 62.300 0.227 0.000 1.024 282 V CB 0.724 32.633 31.823 0.143 0.000 1.049 282 V HN 0.310 nan 8.190 nan 0.000 0.471 283 I N 2.233 122.892 120.570 0.147 0.000 2.465 283 I HA 0.524 4.693 4.170 -0.003 0.000 0.291 283 I C -0.221 175.898 176.117 0.004 0.000 1.014 283 I CA -0.203 61.123 61.300 0.043 0.000 1.093 283 I CB 2.209 40.200 38.000 -0.015 0.000 1.267 283 I HN 0.720 nan 8.210 nan 0.000 0.431 284 S N 6.811 122.481 115.700 -0.049 0.000 2.502 284 S HA 0.651 5.120 4.470 -0.003 0.000 0.304 284 S C -0.562 173.943 174.600 -0.159 0.000 1.097 284 S CA -0.636 57.486 58.200 -0.129 0.000 1.045 284 S CB 1.535 64.636 63.200 -0.166 0.000 1.019 284 S HN 0.344 nan 8.310 nan 0.000 0.481 285 L N 3.408 124.475 121.223 -0.261 0.000 2.313 285 L HA 0.514 4.852 4.340 -0.003 0.000 0.283 285 L C -1.350 175.284 176.870 -0.394 0.000 1.013 285 L CA -0.801 53.872 54.840 -0.279 0.000 0.816 285 L CB 0.872 42.748 42.059 -0.305 0.000 1.236 285 L HN 0.615 nan 8.230 nan 0.000 0.419 286 Y N 3.803 123.842 120.300 -0.435 0.000 2.320 286 Y HA 0.523 5.071 4.550 -0.002 0.000 0.334 286 Y C 0.108 175.707 175.900 -0.501 0.000 1.055 286 Y CA -0.363 57.450 58.100 -0.477 0.000 1.143 286 Y CB 1.246 39.481 38.460 -0.376 0.000 1.193 286 Y HN 0.336 nan 8.280 nan 0.000 0.477 287 L N 4.133 124.970 121.223 -0.642 0.000 2.342 287 L HA 0.501 4.839 4.340 -0.003 0.000 0.271 287 L C 0.026 176.663 176.870 -0.388 0.000 1.008 287 L CA -1.167 53.331 54.840 -0.569 0.000 0.818 287 L CB 1.841 43.409 42.059 -0.819 0.000 1.296 287 L HN 0.605 nan 8.230 nan 0.000 0.427 288 M N 1.411 120.939 119.600 -0.120 0.000 2.251 288 M HA 0.188 4.666 4.480 -0.003 0.000 0.343 288 M C 0.491 176.879 176.300 0.147 0.000 1.245 288 M CA 0.411 55.727 55.300 0.028 0.000 1.061 288 M CB 0.723 33.362 32.600 0.066 0.000 1.723 288 M HN 0.746 nan 8.290 nan 0.000 0.449 289 G N 3.161 112.102 108.800 0.235 0.000 2.531 289 G HA2 0.236 4.195 3.960 -0.003 0.000 0.281 289 G HA3 0.236 4.195 3.960 -0.003 0.000 0.281 289 G C -0.041 175.020 174.900 0.270 0.000 1.382 289 G CA -0.401 44.934 45.100 0.392 0.000 1.045 289 G HN 0.878 nan 8.290 nan 0.000 0.533 290 E N -1.632 118.716 120.200 0.246 0.000 2.474 290 E HA 0.153 4.501 4.350 -0.003 0.000 0.194 290 E C -0.041 176.624 176.600 0.107 0.000 1.041 290 E CA 0.017 56.507 56.400 0.150 0.000 0.874 290 E CB 0.812 30.575 29.700 0.106 0.000 0.914 290 E HN 0.030 nan 8.360 nan 0.000 0.498 291 V N 1.236 121.225 119.914 0.125 0.000 2.715 291 V HA 0.125 4.243 4.120 -0.003 0.000 0.310 291 V C 0.256 176.407 176.094 0.096 0.000 1.054 291 V CA -0.793 61.564 62.300 0.094 0.000 0.928 291 V CB 2.051 33.928 31.823 0.090 0.000 1.007 291 V HN 0.022 nan 8.190 nan 0.000 0.437 292 T N 4.612 119.209 114.554 0.071 0.000 2.923 292 T HA -0.008 4.340 4.350 -0.003 0.000 0.304 292 T C 0.921 175.665 174.700 0.073 0.000 1.044 292 T CA 0.667 62.806 62.100 0.065 0.000 1.141 292 T CB -0.297 68.600 68.868 0.048 0.000 1.023 292 T HN 0.844 nan 8.240 nan 0.000 0.533 293 N N 0.650 119.393 118.700 0.073 0.000 2.713 293 N HA -0.159 4.579 4.740 -0.003 0.000 0.251 293 N C -0.085 175.486 175.510 0.102 0.000 1.117 293 N CA 0.975 54.070 53.050 0.075 0.000 0.770 293 N CB -0.530 37.993 38.487 0.060 0.000 1.137 293 N HN 0.757 nan 8.380 nan 0.000 0.566 294 Q N 1.000 120.877 119.800 0.128 0.000 2.316 294 Q HA 0.549 4.888 4.340 -0.003 0.000 0.264 294 Q C -0.452 175.678 176.000 0.217 0.000 0.987 294 Q CA -0.220 55.688 55.803 0.174 0.000 0.852 294 Q CB 1.718 30.567 28.738 0.185 0.000 1.287 294 Q HN 0.301 nan 8.270 nan 0.000 0.448 295 S N 2.810 118.662 115.700 0.254 0.000 2.704 295 S HA 0.893 5.361 4.470 -0.003 0.000 0.296 295 S C -0.685 174.114 174.600 0.333 0.000 1.138 295 S CA -0.664 57.682 58.200 0.244 0.000 0.875 295 S CB 1.353 64.657 63.200 0.174 0.000 1.151 295 S HN 0.587 nan 8.310 nan 0.000 0.500 296 F N -1.440 118.549 119.950 0.066 0.000 2.685 296 F HA 0.877 5.403 4.527 -0.003 0.000 0.315 296 F C -0.834 174.768 175.800 -0.329 0.000 1.126 296 F CA -1.258 56.635 58.000 -0.179 0.000 0.950 296 F CB 1.376 40.071 39.000 -0.508 0.000 1.360 296 F HN 0.966 nan 8.300 nan 0.000 0.469 297 R N 2.010 122.269 120.500 -0.402 0.000 2.744 297 R HA 0.831 5.169 4.340 -0.003 0.000 0.279 297 R C -1.639 174.379 176.300 -0.469 0.000 0.977 297 R CA -0.945 54.687 56.100 -0.780 0.000 0.906 297 R CB 2.514 31.950 30.300 -1.440 0.000 1.197 297 R HN 0.990 nan 8.270 nan 0.000 0.463 298 I N -0.552 119.703 120.570 -0.526 0.000 2.404 298 I HA 0.521 4.690 4.170 -0.003 0.000 0.293 298 I C -1.022 174.982 176.117 -0.187 0.000 0.992 298 I CA -0.741 60.298 61.300 -0.435 0.000 1.149 298 I CB 2.438 39.903 38.000 -0.892 0.000 1.315 298 I HN 0.504 nan 8.210 nan 0.000 0.446 299 T N 7.448 122.038 114.554 0.059 0.000 2.812 299 T HA 0.616 4.964 4.350 -0.003 0.000 0.282 299 T C -0.103 174.716 174.700 0.198 0.000 0.990 299 T CA -0.448 61.702 62.100 0.083 0.000 0.960 299 T CB 1.417 70.299 68.868 0.023 0.000 0.948 299 T HN 0.641 nan 8.240 nan 0.000 0.438 300 I N 1.018 121.688 120.570 0.166 0.000 2.648 300 I HA 0.718 4.887 4.170 -0.003 0.000 0.304 300 I C -0.810 175.396 176.117 0.148 0.000 1.009 300 I CA -1.332 60.048 61.300 0.134 0.000 1.114 300 I CB 1.214 39.319 38.000 0.174 0.000 1.293 300 I HN 0.416 nan 8.210 nan 0.000 0.449 301 L N 3.461 124.715 121.223 0.052 0.000 2.365 301 L HA 0.525 4.863 4.340 -0.003 0.000 0.267 301 L C -1.485 175.248 176.870 -0.229 0.000 1.033 301 L CA -1.741 53.100 54.840 0.001 0.000 0.802 301 L CB 0.949 42.966 42.059 -0.071 0.000 1.267 301 L HN 0.430 nan 8.230 nan 0.000 0.457 302 P HA -0.162 nan 4.420 nan 0.000 0.220 302 P C 0.924 177.815 177.300 -0.682 0.000 1.148 302 P CA 1.186 63.667 63.100 -1.032 0.000 0.803 302 P CB 0.267 31.778 31.700 -0.315 0.000 0.782 303 Q N -0.430 118.982 119.800 -0.647 0.000 2.291 303 Q HA -0.170 4.168 4.340 -0.003 0.000 0.206 303 Q C 2.296 178.080 176.000 -0.360 0.000 0.976 303 Q CA 1.480 56.801 55.803 -0.803 0.000 0.875 303 Q CB -0.504 27.651 28.738 -0.972 0.000 0.927 303 Q HN 0.322 nan 8.270 nan 0.000 0.450 304 Q N -1.393 118.239 119.800 -0.280 0.000 2.134 304 Q HA -0.056 4.282 4.340 -0.003 0.000 0.195 304 Q C 1.269 177.257 176.000 -0.021 0.000 0.958 304 Q CA 1.044 56.785 55.803 -0.104 0.000 0.840 304 Q CB 0.029 28.745 28.738 -0.036 0.000 0.918 304 Q HN 0.690 nan 8.270 nan 0.000 0.467 305 Y N -1.394 118.884 120.300 -0.035 0.000 2.490 305 Y HA 0.376 4.924 4.550 -0.002 0.000 0.281 305 Y C -0.256 175.596 175.900 -0.080 0.000 1.174 305 Y CA -0.176 57.873 58.100 -0.084 0.000 1.295 305 Y CB -0.088 38.301 38.460 -0.119 0.000 1.062 305 Y HN -0.156 nan 8.280 nan 0.000 0.522 306 L N 3.241 124.423 121.223 -0.068 0.000 2.301 306 L HA 0.465 4.803 4.340 -0.003 0.000 0.278 306 L C -0.341 176.674 176.870 0.242 0.000 1.022 306 L CA -0.575 54.305 54.840 0.067 0.000 0.854 306 L CB 1.077 43.063 42.059 -0.122 0.000 1.226 306 L HN 0.084 nan 8.230 nan 0.000 0.429 307 R N 3.389 124.039 120.500 0.250 0.000 2.340 307 R HA 0.336 4.674 4.340 -0.003 0.000 0.300 307 R C -2.378 174.090 176.300 0.280 0.000 1.069 307 R CA -1.756 54.494 56.100 0.250 0.000 0.984 307 R CB 0.572 30.950 30.300 0.130 0.000 1.003 307 R HN 0.228 nan 8.270 nan 0.000 0.459 308 P HA -0.006 nan 4.420 nan 0.000 0.268 308 P C -0.763 176.510 177.300 -0.045 0.000 1.204 308 P CA -0.017 63.027 63.100 -0.093 0.000 0.768 308 P CB 0.717 32.386 31.700 -0.052 0.000 0.842 309 V N 3.244 123.106 119.914 -0.086 0.000 2.483 309 V HA 0.144 4.262 4.120 -0.003 0.000 0.295 309 V C 0.629 176.695 176.094 -0.046 0.000 1.035 309 V CA -0.848 61.431 62.300 -0.036 0.000 0.896 309 V CB 1.297 33.113 31.823 -0.012 0.000 0.986 309 V HN 0.533 nan 8.190 nan 0.000 0.447 310 E N 3.798 123.980 120.200 -0.030 0.000 3.622 310 E HA -0.190 4.158 4.350 -0.003 0.000 0.240 310 E C 0.170 176.750 176.600 -0.033 0.000 0.889 310 E CA 0.462 56.843 56.400 -0.031 0.000 0.938 310 E CB -0.144 29.538 29.700 -0.030 0.000 0.871 310 E HN 0.742 nan 8.360 nan 0.000 0.576 311 D N 2.772 123.151 120.400 -0.035 0.000 2.478 311 D HA -0.085 4.553 4.640 -0.003 0.000 0.234 311 D C 1.557 177.843 176.300 -0.023 0.000 1.154 311 D CA 0.499 54.480 54.000 -0.032 0.000 0.874 311 D CB 1.088 41.872 40.800 -0.026 0.000 1.198 311 D HN 0.301 nan 8.370 nan 0.000 0.455 312 V N 1.952 121.854 119.914 -0.020 0.000 2.358 312 V HA 0.151 4.269 4.120 -0.003 0.000 0.246 312 V C 0.865 176.952 176.094 -0.012 0.000 1.047 312 V CA 1.577 63.867 62.300 -0.015 0.000 1.035 312 V CB -0.688 31.127 31.823 -0.013 0.000 0.658 312 V HN 0.785 nan 8.190 nan 0.000 0.452 313 A N 0.051 122.865 122.820 -0.010 0.000 1.709 313 A HA 0.426 4.744 4.320 -0.003 0.000 0.237 313 A C 0.562 178.144 177.584 -0.004 0.000 2.004 313 A CA 0.405 52.438 52.037 -0.007 0.000 1.949 313 A CB -1.355 17.642 19.000 -0.006 0.000 0.570 313 A HN 1.926 nan 8.150 nan 0.000 0.908 314 T N -1.202 113.350 114.554 -0.003 0.000 3.852 314 T HA -0.165 4.184 4.350 -0.003 0.000 0.361 314 T C 0.535 175.237 174.700 0.003 0.000 0.759 314 T CA 1.383 63.483 62.100 0.001 0.000 1.899 314 T CB -2.890 65.980 68.868 0.002 0.000 1.822 314 T HN 2.378 nan 8.240 nan 0.000 0.778 315 S N -0.405 115.296 115.700 0.001 0.000 2.632 315 S HA 0.408 4.877 4.470 -0.003 0.000 0.267 315 S C 0.574 175.181 174.600 0.012 0.000 1.276 315 S CA -0.973 57.229 58.200 0.004 0.000 0.998 315 S CB 1.160 64.359 63.200 -0.001 0.000 0.953 315 S HN 0.589 nan 8.310 nan 0.000 0.547 316 Q N 0.824 120.633 119.800 0.016 0.000 2.642 316 Q HA 0.242 4.581 4.340 -0.003 0.000 0.319 316 Q C -1.159 174.863 176.000 0.036 0.000 1.030 316 Q CA 0.116 55.935 55.803 0.027 0.000 0.943 316 Q CB -0.471 28.282 28.738 0.025 0.000 1.323 316 Q HN 0.600 nan 8.270 nan 0.000 0.419 317 D N 0.247 120.666 120.400 0.033 0.000 2.970 317 D HA 0.177 4.815 4.640 -0.003 0.000 0.230 317 D C -1.489 174.831 176.300 0.034 0.000 1.276 317 D CA -0.542 53.483 54.000 0.043 0.000 0.910 317 D CB 1.498 42.307 40.800 0.015 0.000 1.590 317 D HN -0.085 nan 8.370 nan 0.000 0.551 318 D N 1.621 122.072 120.400 0.086 0.000 2.412 318 D HA 0.258 4.896 4.640 -0.003 0.000 0.224 318 D C -0.422 175.849 176.300 -0.050 0.000 1.093 318 D CA -0.225 53.774 54.000 -0.001 0.000 0.850 318 D CB 0.596 41.486 40.800 0.149 0.000 1.046 318 D HN 0.244 nan 8.370 nan 0.000 0.507 319 c N 2.989 121.478 118.600 -0.185 0.000 2.388 319 c HA 0.471 5.040 4.570 -0.003 0.000 0.362 319 c C -0.146 173.796 174.090 -0.248 0.000 1.266 319 c CA -0.599 55.675 56.329 -0.092 0.000 2.028 319 c CB -0.915 41.568 42.510 -0.045 0.000 2.440 319 c HN 0.484 nan 8.230 nan 0.000 0.547 320 Y N 0.755 121.197 120.300 0.237 0.000 2.536 320 Y HA 0.572 5.121 4.550 -0.003 0.000 0.347 320 Y C 0.093 176.157 175.900 0.274 0.000 1.000 320 Y CA -0.819 57.437 58.100 0.260 0.000 1.051 320 Y CB 1.368 40.023 38.460 0.326 0.000 1.259 320 Y HN 0.540 nan 8.280 nan 0.000 0.468 321 K N 1.981 122.592 120.400 0.352 0.000 2.345 321 K HA 0.405 4.723 4.320 -0.003 0.000 0.255 321 K C -1.570 175.098 176.600 0.113 0.000 0.934 321 K CA -0.763 55.640 56.287 0.192 0.000 0.801 321 K CB 1.040 33.609 32.500 0.115 0.000 1.137 321 K HN 0.582 nan 8.250 nan 0.000 0.424 322 F N 3.750 123.495 119.950 -0.342 0.000 2.519 322 F HA 0.230 4.755 4.527 -0.003 0.000 0.375 322 F C 0.350 176.114 175.800 -0.061 0.000 1.084 322 F CA -0.133 57.675 58.000 -0.321 0.000 1.147 322 F CB 0.658 39.224 39.000 -0.724 0.000 1.088 322 F HN 0.654 nan 8.300 nan 0.000 0.555 323 A N 7.846 130.487 122.820 -0.299 0.000 2.532 323 A HA 0.359 4.678 4.320 -0.003 0.000 0.273 323 A C 0.200 177.590 177.584 -0.323 0.000 1.342 323 A CA -0.213 51.696 52.037 -0.214 0.000 0.929 323 A CB -1.065 17.902 19.000 -0.055 0.000 1.051 323 A HN 0.631 nan 8.150 nan 0.000 0.521 324 I N 1.440 121.611 120.570 -0.665 0.000 2.389 324 I HA 0.349 4.517 4.170 -0.003 0.000 0.288 324 I C 0.100 176.207 176.117 -0.016 0.000 0.999 324 I CA -0.266 60.804 61.300 -0.383 0.000 1.129 324 I CB 1.991 39.654 38.000 -0.561 0.000 1.288 324 I HN 0.341 nan 8.210 nan 0.000 0.444 325 S N 4.653 120.347 115.700 -0.010 0.000 2.697 325 S HA 0.590 5.058 4.470 -0.003 0.000 0.289 325 S C -0.848 173.494 174.600 -0.429 0.000 1.149 325 S CA -0.981 57.083 58.200 -0.227 0.000 0.850 325 S CB 1.818 64.916 63.200 -0.170 0.000 1.151 325 S HN 0.615 nan 8.310 nan 0.000 0.491 326 Q N 0.164 119.502 119.800 -0.771 0.000 2.260 326 Q HA 0.757 5.096 4.340 -0.003 0.000 0.238 326 Q C -0.446 175.431 176.000 -0.205 0.000 0.948 326 Q CA -0.676 54.833 55.803 -0.491 0.000 0.895 326 Q CB 1.215 29.621 28.738 -0.552 0.000 1.218 326 Q HN 0.645 nan 8.270 nan 0.000 0.470 327 S N -0.230 115.411 115.700 -0.100 0.000 2.546 327 S HA 0.392 4.860 4.470 -0.003 0.000 0.274 327 S C -0.392 174.191 174.600 -0.028 0.000 1.121 327 S CA -0.198 57.966 58.200 -0.060 0.000 0.887 327 S CB 1.716 64.886 63.200 -0.050 0.000 1.094 327 S HN 0.772 nan 8.310 nan 0.000 0.474 328 S N 0.841 116.524 115.700 -0.027 0.000 2.559 328 S HA 0.146 4.615 4.470 -0.003 0.000 0.226 328 S C 0.768 175.343 174.600 -0.041 0.000 1.000 328 S CA 0.448 58.643 58.200 -0.009 0.000 0.948 328 S CB -0.121 63.081 63.200 0.002 0.000 0.870 328 S HN 0.941 nan 8.310 nan 0.000 0.497 329 T N -1.551 112.962 114.554 -0.068 0.000 3.296 329 T HA 0.626 4.974 4.350 -0.003 0.000 0.285 329 T C 0.838 175.449 174.700 -0.149 0.000 1.014 329 T CA 0.050 62.084 62.100 -0.110 0.000 0.920 329 T CB -0.022 68.787 68.868 -0.098 0.000 1.143 329 T HN 1.224 nan 8.240 nan 0.000 0.522 330 G N 1.046 109.771 108.800 -0.125 0.000 2.631 330 G HA2 -0.040 3.919 3.960 -0.003 0.000 0.504 330 G HA3 -0.040 3.919 3.960 -0.003 0.000 0.504 330 G C -0.461 174.405 174.900 -0.057 0.000 1.306 330 G CA -0.662 44.377 45.100 -0.102 0.000 0.897 330 G HN 0.479 nan 8.290 nan 0.000 0.520 331 T N -0.006 114.534 114.554 -0.024 0.000 2.884 331 T HA 0.500 4.849 4.350 -0.003 0.000 0.298 331 T C 0.263 174.939 174.700 -0.041 0.000 0.998 331 T CA 0.178 62.274 62.100 -0.007 0.000 1.124 331 T CB 1.334 70.217 68.868 0.025 0.000 0.931 331 T HN 1.149 nan 8.240 nan 0.000 0.531 332 V N 5.010 124.905 119.914 -0.032 0.000 2.447 332 V HA 0.309 4.428 4.120 -0.003 0.000 0.292 332 V C -0.135 175.961 176.094 0.004 0.000 1.021 332 V CA -0.682 61.598 62.300 -0.033 0.000 0.850 332 V CB 1.440 33.232 31.823 -0.051 0.000 1.005 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.613 124.231 119.600 0.031 0.000 2.497 333 M HA 0.403 4.881 4.480 -0.003 0.000 0.336 333 M C 0.974 177.324 176.300 0.084 0.000 1.378 333 M CA 0.166 55.502 55.300 0.060 0.000 1.375 333 M CB 0.565 33.215 32.600 0.083 0.000 1.337 333 M HN 0.782 nan 8.290 nan 0.000 0.461 334 G N 0.954 109.795 108.800 0.068 0.000 2.630 334 G HA2 0.510 4.468 3.960 -0.003 0.000 0.223 334 G HA3 0.510 4.468 3.960 -0.003 0.000 0.223 334 G C 0.925 175.883 174.900 0.097 0.000 1.434 334 G CA 0.051 45.196 45.100 0.075 0.000 1.057 334 G HN 0.678 nan 8.290 nan 0.000 0.570 335 A N -1.355 121.527 122.820 0.102 0.000 1.948 335 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 335 A C 2.542 180.192 177.584 0.111 0.000 1.177 335 A CA 2.132 54.243 52.037 0.123 0.000 0.636 335 A CB -0.819 18.297 19.000 0.193 0.000 0.815 335 A HN 0.510 nan 8.150 nan 0.000 0.449 336 V N 0.268 120.239 119.914 0.095 0.000 2.324 336 V HA -0.291 3.827 4.120 -0.003 0.000 0.250 336 V C 2.403 178.564 176.094 0.112 0.000 1.060 336 V CA 2.017 64.370 62.300 0.088 0.000 1.042 336 V CB -0.563 31.300 31.823 0.067 0.000 0.650 336 V HN 0.543 nan 8.190 nan 0.000 0.450 337 I N -0.949 119.707 120.570 0.144 0.000 2.270 337 I HA -0.137 4.031 4.170 -0.003 0.000 0.239 337 I C 2.414 178.733 176.117 0.337 0.000 1.080 337 I CA 1.656 63.100 61.300 0.241 0.000 1.383 337 I CB -1.006 37.117 38.000 0.206 0.000 1.097 337 I HN 0.284 nan 8.210 nan 0.000 0.420 338 M N 0.223 119.974 119.600 0.253 0.000 2.202 338 M HA -0.216 4.262 4.480 -0.003 0.000 0.262 338 M C 1.874 178.244 176.300 0.116 0.000 1.063 338 M CA 1.608 57.044 55.300 0.225 0.000 1.097 338 M CB -0.598 32.068 32.600 0.110 0.000 1.382 338 M HN 0.231 nan 8.290 nan 0.000 0.413 339 E N -0.018 120.209 120.200 0.044 0.000 2.333 339 E HA -0.103 4.246 4.350 -0.003 0.000 0.198 339 E C 1.912 178.453 176.600 -0.098 0.000 1.007 339 E CA 0.792 57.183 56.400 -0.015 0.000 0.845 339 E CB -0.178 29.541 29.700 0.031 0.000 0.766 339 E HN 0.627 nan 8.360 nan 0.000 0.507 340 G N -0.242 108.383 108.800 -0.292 0.000 3.042 340 G HA2 0.132 4.091 3.960 -0.003 0.000 0.212 340 G HA3 0.132 4.091 3.960 -0.003 0.000 0.212 340 G C 0.091 174.325 174.900 -1.109 0.000 1.166 340 G CA -0.055 44.588 45.100 -0.761 0.000 0.767 340 G HN 0.001 nan 8.290 nan 0.000 0.546 341 F N -2.556 117.422 119.950 0.046 0.000 2.692 341 F HA 0.488 5.014 4.527 -0.002 0.000 0.320 341 F C -1.137 174.707 175.800 0.074 0.000 1.123 341 F CA -1.833 56.201 58.000 0.056 0.000 0.961 341 F CB 1.288 40.363 39.000 0.125 0.000 1.383 341 F HN -0.139 nan 8.300 nan 0.000 0.483 342 Y N 2.073 122.438 120.300 0.108 0.000 2.353 342 Y HA 0.677 5.226 4.550 -0.002 0.000 0.340 342 Y C -1.098 174.656 175.900 -0.243 0.000 0.972 342 Y CA -1.563 56.495 58.100 -0.070 0.000 1.157 342 Y CB 0.763 39.169 38.460 -0.090 0.000 1.157 342 Y HN 0.310 nan 8.280 nan 0.000 0.495 343 V N 7.433 127.028 119.914 -0.531 0.000 2.370 343 V HA 0.362 4.481 4.120 -0.003 0.000 0.283 343 V C -0.530 174.967 176.094 -0.995 0.000 1.023 343 V CA -0.990 60.785 62.300 -0.876 0.000 0.857 343 V CB 1.303 32.667 31.823 -0.765 0.000 0.985 343 V HN 0.543 nan 8.190 nan 0.000 0.443 344 V N 5.732 124.982 119.914 -1.106 0.000 2.350 344 V HA 0.397 4.515 4.120 -0.003 0.000 0.276 344 V C -0.363 175.189 176.094 -0.904 0.000 1.028 344 V CA -0.264 61.510 62.300 -0.876 0.000 0.860 344 V CB 0.991 32.404 31.823 -0.682 0.000 0.990 344 V HN 0.718 nan 8.190 nan 0.000 0.453 345 F N 2.901 122.301 119.950 -0.917 0.000 2.425 345 F HA 0.272 4.797 4.527 -0.003 0.000 0.354 345 F C 0.871 176.287 175.800 -0.640 0.000 1.162 345 F CA -0.437 56.972 58.000 -0.985 0.000 1.250 345 F CB 0.425 38.282 39.000 -1.904 0.000 1.579 345 F HN 0.429 nan 8.300 nan 0.000 0.589 346 D N 2.837 123.096 120.400 -0.236 0.000 2.551 346 D HA 0.077 4.715 4.640 -0.003 0.000 0.223 346 D C 1.468 177.778 176.300 0.017 0.000 1.144 346 D CA 0.149 54.093 54.000 -0.093 0.000 1.025 346 D CB 0.216 40.975 40.800 -0.068 0.000 1.085 346 D HN 0.437 nan 8.370 nan 0.000 0.506 347 R N 1.498 122.044 120.500 0.077 0.000 2.091 347 R HA -0.148 4.191 4.340 -0.003 0.000 0.238 347 R C 2.141 178.547 176.300 0.177 0.000 1.136 347 R CA 1.534 57.773 56.100 0.232 0.000 0.959 347 R CB -0.093 30.379 30.300 0.287 0.000 0.856 347 R HN 0.361 nan 8.270 nan 0.000 0.437 348 A N 1.153 124.047 122.820 0.123 0.000 1.908 348 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 348 A C 1.765 179.375 177.584 0.044 0.000 1.181 348 A CA 1.400 53.489 52.037 0.087 0.000 0.627 348 A CB -0.240 18.802 19.000 0.070 0.000 0.818 348 A HN 0.234 nan 8.150 nan 0.000 0.445 349 R N -1.467 119.038 120.500 0.008 0.000 2.507 349 R HA 0.196 4.534 4.340 -0.003 0.000 0.298 349 R C -0.025 176.271 176.300 -0.006 0.000 0.999 349 R CA 0.179 56.261 56.100 -0.030 0.000 1.082 349 R CB 0.042 30.275 30.300 -0.112 0.000 1.246 349 R HN 0.502 nan 8.270 nan 0.000 0.553 350 K N 2.065 122.495 120.400 0.051 0.000 3.451 350 K HA -0.245 4.074 4.320 -0.003 0.000 0.273 350 K C -1.114 175.537 176.600 0.085 0.000 0.944 350 K CA 0.856 57.195 56.287 0.087 0.000 0.734 350 K CB -0.641 31.890 32.500 0.051 0.000 1.437 350 K HN 0.456 nan 8.250 nan 0.000 0.454 351 R N 0.023 120.570 120.500 0.078 0.000 2.710 351 R HA 0.623 4.962 4.340 -0.003 0.000 0.270 351 R C -0.919 175.420 176.300 0.065 0.000 1.021 351 R CA -1.176 54.982 56.100 0.096 0.000 0.889 351 R CB 1.120 31.452 30.300 0.053 0.000 1.243 351 R HN 0.079 nan 8.270 nan 0.000 0.464 352 I N 1.122 121.725 120.570 0.055 0.000 2.436 352 I HA 0.476 4.644 4.170 -0.003 0.000 0.289 352 I C -0.016 175.940 176.117 -0.270 0.000 1.010 352 I CA -0.911 60.227 61.300 -0.270 0.000 1.098 352 I CB 2.317 40.073 38.000 -0.406 0.000 1.266 352 I HN 0.883 nan 8.210 nan 0.000 0.434 353 G N 5.171 113.564 108.800 -0.678 0.000 2.400 353 G HA2 0.744 4.703 3.960 -0.003 0.000 0.333 353 G HA3 0.744 4.703 3.960 -0.003 0.000 0.333 353 G C -1.361 172.954 174.900 -0.974 0.000 1.143 353 G CA -0.251 44.203 45.100 -1.077 0.000 0.914 353 G HN 0.329 nan 8.290 nan 0.000 0.480 354 F N 0.259 119.821 119.950 -0.648 0.000 2.540 354 F HA 0.753 5.278 4.527 -0.003 0.000 0.317 354 F C 0.392 175.988 175.800 -0.341 0.000 1.104 354 F CA -0.559 57.167 58.000 -0.458 0.000 0.913 354 F CB 2.780 41.530 39.000 -0.417 0.000 1.170 354 F HN 0.728 nan 8.300 nan 0.000 0.450 355 A N 1.346 124.171 122.820 0.008 0.000 2.572 355 A HA 0.734 5.053 4.320 -0.003 0.000 0.295 355 A C -1.470 176.310 177.584 0.327 0.000 1.072 355 A CA -0.844 51.267 52.037 0.124 0.000 0.691 355 A CB 1.102 20.073 19.000 -0.049 0.000 1.291 355 A HN 0.461 nan 8.150 nan 0.000 0.404 356 V N 1.768 121.860 119.914 0.298 0.000 2.540 356 V HA 0.245 4.363 4.120 -0.003 0.000 0.297 356 V C 1.229 177.403 176.094 0.133 0.000 1.024 356 V CA 0.543 62.934 62.300 0.151 0.000 1.105 356 V CB 1.037 32.857 31.823 -0.005 0.000 0.938 356 V HN 0.947 nan 8.190 nan 0.000 0.482 357 S N 4.042 119.760 115.700 0.031 0.000 2.580 357 S HA 0.411 4.879 4.470 -0.003 0.000 0.274 357 S C 1.198 175.889 174.600 0.151 0.000 1.329 357 S CA -0.114 58.154 58.200 0.113 0.000 1.036 357 S CB 1.320 64.572 63.200 0.087 0.000 0.919 357 S HN 1.000 nan 8.310 nan 0.000 0.515 358 A N 2.547 125.423 122.820 0.093 0.000 2.235 358 A HA 0.093 4.411 4.320 -0.003 0.000 0.208 358 A C 1.666 179.294 177.584 0.073 0.000 1.172 358 A CA 0.779 52.857 52.037 0.069 0.000 0.786 358 A CB -1.093 17.903 19.000 -0.007 0.000 0.804 358 A HN 1.228 nan 8.150 nan 0.000 0.479 359 c N -1.322 117.331 118.600 0.089 0.000 3.525 359 c HA 0.335 4.903 4.570 -0.003 0.000 0.289 359 c C 0.725 174.837 174.090 0.037 0.000 1.496 359 c CA -0.187 56.168 56.329 0.043 0.000 1.804 359 c CB -1.629 40.895 42.510 0.023 0.000 2.708 359 c HN 0.667 nan 8.230 nan 0.000 0.642 360 H N 1.044 120.091 119.070 -0.039 0.000 2.848 360 H HA 0.414 4.969 4.556 -0.002 0.000 0.341 360 H C -0.572 174.754 175.328 -0.002 0.000 1.060 360 H CA 0.156 56.158 56.048 -0.078 0.000 1.444 360 H CB 0.624 30.274 29.762 -0.188 0.000 1.446 360 H HN 0.184 nan 8.280 nan 0.000 0.583 361 V N 7.025 126.839 119.914 -0.167 0.000 2.470 361 V HA 0.123 4.242 4.120 -0.003 0.000 0.276 361 V C 0.679 176.617 176.094 -0.260 0.000 1.040 361 V CA 0.164 62.323 62.300 -0.235 0.000 1.008 361 V CB -0.321 31.378 31.823 -0.208 0.000 0.990 361 V HN 1.018 nan 8.190 nan 0.000 0.477 362 H N 2.837 121.647 119.070 -0.433 0.000 2.966 362 H HA 0.691 5.245 4.556 -0.002 0.000 0.330 362 H C -1.289 173.892 175.328 -0.245 0.000 1.292 362 H CA -1.091 54.758 56.048 -0.332 0.000 1.127 362 H CB 2.006 31.609 29.762 -0.264 0.000 1.863 362 H HN 0.618 nan 8.280 nan 0.000 0.543 363 D N -1.372 118.904 120.400 -0.206 0.000 2.616 363 D HA 0.119 4.757 4.640 -0.003 0.000 0.260 363 D C 0.930 177.225 176.300 -0.008 0.000 1.158 363 D CA -0.559 53.355 54.000 -0.142 0.000 1.085 363 D CB 0.933 41.754 40.800 0.035 0.000 1.222 363 D HN 0.724 nan 8.370 nan 0.000 0.626 364 E N -1.046 119.169 120.200 0.024 0.000 2.482 364 E HA -0.032 4.317 4.350 -0.003 0.000 0.196 364 E C 0.577 177.063 176.600 -0.191 0.000 1.047 364 E CA 0.539 56.880 56.400 -0.099 0.000 0.869 364 E CB -0.386 29.176 29.700 -0.229 0.000 0.836 364 E HN 0.408 nan 8.360 nan 0.000 0.520 365 F N 0.922 120.900 119.950 0.048 0.000 2.500 365 F HA 0.356 4.882 4.527 -0.003 0.000 0.285 365 F C 1.104 176.945 175.800 0.069 0.000 1.088 365 F CA 0.035 58.069 58.000 0.056 0.000 1.432 365 F CB 0.514 39.548 39.000 0.056 0.000 1.131 365 F HN -0.217 nan 8.300 nan 0.000 0.582 366 R N -1.167 119.492 120.500 0.264 0.000 2.774 366 R HA 0.580 4.919 4.340 -0.003 0.000 0.272 366 R C -1.052 175.355 176.300 0.180 0.000 1.000 366 R CA -0.651 55.559 56.100 0.184 0.000 0.906 366 R CB 2.170 32.568 30.300 0.162 0.000 1.227 366 R HN -0.176 nan 8.270 nan 0.000 0.468 367 T N -0.110 114.519 114.554 0.125 0.000 2.916 367 T HA 0.625 4.973 4.350 -0.003 0.000 0.305 367 T C -0.861 173.871 174.700 0.053 0.000 1.119 367 T CA -0.431 61.733 62.100 0.107 0.000 1.008 367 T CB 1.529 70.387 68.868 -0.017 0.000 1.129 367 T HN 0.684 nan 8.240 nan 0.000 0.480 368 A N 2.157 124.983 122.820 0.010 0.000 2.466 368 A HA 0.725 5.043 4.320 -0.003 0.000 0.238 368 A C 0.504 178.017 177.584 -0.118 0.000 1.074 368 A CA 0.251 52.201 52.037 -0.146 0.000 0.774 368 A CB -0.385 18.328 19.000 -0.479 0.000 1.015 368 A HN 1.514 nan 8.150 nan 0.000 0.498 369 A N 0.419 123.282 122.820 0.072 0.000 2.594 369 A HA 0.682 5.000 4.320 -0.003 0.000 0.291 369 A C -1.254 176.428 177.584 0.164 0.000 1.105 369 A CA -0.426 51.670 52.037 0.098 0.000 0.694 369 A CB 1.442 20.464 19.000 0.037 0.000 1.291 369 A HN 1.429 nan 8.150 nan 0.000 0.410 370 V N 1.401 121.358 119.914 0.071 0.000 2.447 370 V HA 0.518 4.637 4.120 -0.003 0.000 0.292 370 V C -0.598 175.390 176.094 -0.178 0.000 1.021 370 V CA -0.262 62.001 62.300 -0.061 0.000 0.850 370 V CB 1.200 33.036 31.823 0.022 0.000 1.005 370 V HN 0.951 nan 8.190 nan 0.000 0.426 371 E N 2.216 122.227 120.200 -0.315 0.000 2.343 371 E HA 0.882 5.231 4.350 -0.003 0.000 0.270 371 E C -0.028 176.155 176.600 -0.695 0.000 0.895 371 E CA -0.628 55.549 56.400 -0.372 0.000 0.767 371 E CB 2.864 32.521 29.700 -0.072 0.000 1.248 371 E HN 0.896 nan 8.360 nan 0.000 0.440 372 G N 1.364 109.586 108.800 -0.963 0.000 2.441 372 G HA2 0.425 4.383 3.960 -0.003 0.000 0.294 372 G HA3 0.425 4.383 3.960 -0.003 0.000 0.294 372 G C -2.948 171.602 174.900 -0.583 0.000 1.393 372 G CA -0.776 43.605 45.100 -1.198 0.000 0.796 372 G HN 0.384 nan 8.290 nan 0.000 0.494 373 P HA 0.784 nan 4.420 nan 0.000 0.285 373 P C -1.511 175.463 177.300 -0.543 0.000 1.280 373 P CA -0.564 62.373 63.100 -0.272 0.000 0.862 373 P CB 1.668 33.452 31.700 0.140 0.000 1.153 374 F N -1.121 118.864 119.950 0.058 0.000 2.593 374 F HA 0.384 4.909 4.527 -0.003 0.000 0.320 374 F C 0.069 175.916 175.800 0.078 0.000 1.060 374 F CA -1.089 56.958 58.000 0.077 0.000 0.940 374 F CB 1.957 41.043 39.000 0.143 0.000 1.268 374 F HN -0.082 nan 8.300 nan 0.000 0.475 375 V N 1.455 121.513 119.914 0.241 0.000 2.364 375 V HA 0.471 4.589 4.120 -0.003 0.000 0.272 375 V C -0.496 175.666 176.094 0.113 0.000 1.036 375 V CA -0.285 62.101 62.300 0.144 0.000 0.880 375 V CB 1.090 32.971 31.823 0.097 0.000 0.991 375 V HN 0.797 nan 8.190 nan 0.000 0.460 376 T N 6.576 121.184 114.554 0.090 0.000 2.949 376 T HA 0.575 4.923 4.350 -0.003 0.000 0.300 376 T C -0.363 174.360 174.700 0.037 0.000 0.988 376 T CA -0.400 61.724 62.100 0.040 0.000 0.993 376 T CB 1.041 69.926 68.868 0.029 0.000 0.984 376 T HN 0.315 nan 8.240 nan 0.000 0.442 377 L N 2.113 123.348 121.223 0.020 0.000 2.416 377 L HA 0.457 4.796 4.340 -0.003 0.000 0.262 377 L C 0.302 177.182 176.870 0.016 0.000 1.093 377 L CA -0.759 54.094 54.840 0.021 0.000 0.801 377 L CB 0.402 42.470 42.059 0.016 0.000 1.191 377 L HN 0.621 nan 8.230 nan 0.000 0.459 378 D N 0.807 121.218 120.400 0.020 0.000 2.751 378 D HA -0.223 4.416 4.640 -0.003 0.000 0.233 378 D C 1.080 177.394 176.300 0.024 0.000 1.149 378 D CA 0.865 54.876 54.000 0.018 0.000 0.682 378 D CB -0.608 40.198 40.800 0.010 0.000 1.068 378 D HN 0.563 nan 8.370 nan 0.000 0.429 379 M N -0.604 119.015 119.600 0.032 0.000 2.279 379 M HA -0.163 4.316 4.480 -0.003 0.000 0.264 379 M C 1.806 178.133 176.300 0.045 0.000 1.062 379 M CA 1.387 56.711 55.300 0.039 0.000 1.099 379 M CB -0.065 32.563 32.600 0.047 0.000 1.394 379 M HN -0.053 nan 8.290 nan 0.000 0.426 380 E N 0.738 120.963 120.200 0.041 0.000 2.153 380 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 380 E C 1.187 177.812 176.600 0.041 0.000 0.988 380 E CA 1.013 57.437 56.400 0.041 0.000 0.811 380 E CB -0.343 29.376 29.700 0.031 0.000 0.746 380 E HN 0.430 nan 8.360 nan 0.000 0.466 381 D N -0.715 119.707 120.400 0.036 0.000 2.363 381 D HA -0.025 4.613 4.640 -0.003 0.000 0.226 381 D C 0.646 176.976 176.300 0.049 0.000 1.020 381 D CA 0.324 54.346 54.000 0.036 0.000 0.892 381 D CB -0.068 40.746 40.800 0.023 0.000 0.900 381 D HN 0.247 nan 8.370 nan 0.000 0.531 382 c N 0.522 119.158 118.600 0.059 0.000 2.594 382 c HA 0.241 4.809 4.570 -0.003 0.000 0.265 382 c C 1.599 175.757 174.090 0.114 0.000 1.351 382 c CA -0.434 55.941 56.329 0.076 0.000 1.744 382 c CB -0.633 41.927 42.510 0.083 0.000 1.890 382 c HN 0.214 nan 8.230 nan 0.000 0.551 383 G N -0.964 107.904 108.800 0.114 0.000 2.420 383 G HA2 0.445 4.403 3.960 -0.003 0.000 0.284 383 G HA3 0.445 4.403 3.960 -0.003 0.000 0.284 383 G C -1.159 173.856 174.900 0.191 0.000 1.177 383 G CA -0.005 45.183 45.100 0.148 0.000 0.841 383 G HN 0.326 nan 8.290 nan 0.000 0.527 384 Y N 2.201 122.561 120.300 0.100 0.000 2.308 384 Y HA 0.377 4.926 4.550 -0.002 0.000 0.329 384 Y C 0.274 176.220 175.900 0.076 0.000 1.111 384 Y CA -1.158 57.008 58.100 0.109 0.000 1.179 384 Y CB 0.740 39.285 38.460 0.142 0.000 1.201 384 Y HN 0.461 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.326 118.700 -0.624 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 385 N CA 0.000 52.715 53.050 -0.559 0.000 0.885 385 N CB 0.000 38.329 38.487 -0.264 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667