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 2awd_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIVTVTXNP SIDISYLLDH LKLDTVNRTS QVTKTPGGKG LNVTRVIHDL DATA SEQUENCE GGDVIATGVL GGFHGAFIAN ELKKANIPQA FTSIKEETRD SIAILHEGNQ DATA SEQUENCE TEILEAGPTV SPEEISNFLE NFDQLIKQAE IVTISGSLAK GLPSDFYQEL DATA SEQUENCE VQKAHAQEVK VLLDTSGDSL RQVLQGPWKP YLIKPNLEEL EGLLGQDFSE DATA SEQUENCE NPLAAVQTAL TKPXFAGIEW IVISLGKDGA IAKHHDQFYR VKIPTIQAKN DATA SEQUENCE PVGSGDATIA GLAYGLAKDA PAAELLKWGX AAGXANAQER XTGHVDVENV DATA SEQUENCE KKHLXNIQVV EIA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.542 174.600 -0.096 0.000 1.055 0 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 0 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 1 L N 2.837 124.011 121.223 -0.082 0.000 2.360 1 L HA 0.615 4.956 4.340 0.001 0.000 0.276 1 L C -0.819 176.008 176.870 -0.073 0.000 1.121 1 L CA -0.011 54.788 54.840 -0.068 0.000 0.845 1 L CB -0.079 41.940 42.059 -0.068 0.000 1.143 1 L HN 0.711 nan 8.230 nan 0.000 0.452 2 I N 5.686 126.224 120.570 -0.053 0.000 2.354 2 I HA 0.352 4.523 4.170 0.001 0.000 0.292 2 I C -0.561 175.537 176.117 -0.031 0.000 0.989 2 I CA -0.720 60.554 61.300 -0.043 0.000 1.188 2 I CB 1.684 39.669 38.000 -0.024 0.000 1.342 2 I HN 0.242 nan 8.210 nan 0.000 0.457 3 V N 4.731 124.624 119.914 -0.035 0.000 2.394 3 V HA 0.408 4.529 4.120 0.001 0.000 0.282 3 V C 0.360 176.466 176.094 0.021 0.000 1.031 3 V CA -0.518 61.768 62.300 -0.023 0.000 0.881 3 V CB 1.651 33.439 31.823 -0.058 0.000 0.982 3 V HN 0.862 nan 8.190 nan 0.000 0.451 4 T N 2.129 116.697 114.554 0.023 0.000 2.902 4 T HA 0.765 5.116 4.350 0.001 0.000 0.283 4 T C -0.653 174.086 174.700 0.064 0.000 1.009 4 T CA -0.711 61.416 62.100 0.045 0.000 1.051 4 T CB 1.751 70.646 68.868 0.044 0.000 0.999 4 T HN 0.296 nan 8.240 nan 0.000 0.474 5 V N 3.021 122.991 119.914 0.094 0.000 2.444 5 V HA 0.612 4.733 4.120 0.001 0.000 0.294 5 V C 0.149 176.306 176.094 0.106 0.000 1.022 5 V CA -0.547 61.833 62.300 0.133 0.000 0.850 5 V CB 1.473 33.414 31.823 0.195 0.000 0.992 5 V HN 1.226 nan 8.190 nan 0.000 0.426 9 P HA 0.196 nan 4.420 nan 0.000 0.270 9 P C -0.457 176.859 177.300 0.027 0.000 1.223 9 P CA -0.014 63.119 63.100 0.056 0.000 0.785 9 P CB 1.191 32.912 31.700 0.036 0.000 0.923 10 S N 0.852 116.574 115.700 0.036 0.000 2.536 10 S HA 0.505 4.976 4.470 0.001 0.000 0.287 10 S C -0.396 174.239 174.600 0.059 0.000 1.101 10 S CA -0.897 57.326 58.200 0.038 0.000 0.950 10 S CB 0.436 63.656 63.200 0.033 0.000 1.056 10 S HN 0.244 nan 8.310 nan 0.000 0.481 11 I N 3.773 124.388 120.570 0.074 0.000 2.421 11 I HA 0.158 4.329 4.170 0.001 0.000 0.291 11 I C -0.417 175.716 176.117 0.027 0.000 1.089 11 I CA -0.250 61.095 61.300 0.074 0.000 1.354 11 I CB 0.365 38.373 38.000 0.012 0.000 1.413 11 I HN 0.518 nan 8.210 nan 0.000 0.513 12 D N 8.056 128.474 120.400 0.030 0.000 2.336 12 D HA 0.344 4.984 4.640 0.001 0.000 0.249 12 D C 0.002 176.269 176.300 -0.055 0.000 1.213 12 D CA 0.124 54.122 54.000 -0.003 0.000 0.870 12 D CB 0.854 41.661 40.800 0.012 0.000 1.076 12 D HN 0.297 nan 8.370 nan 0.000 0.483 13 I N 1.477 121.981 120.570 -0.110 0.000 2.336 13 I HA 0.151 4.322 4.170 0.001 0.000 0.292 13 I C 0.458 176.386 176.117 -0.316 0.000 0.991 13 I CA -0.392 60.758 61.300 -0.251 0.000 1.227 13 I CB 1.395 39.206 38.000 -0.314 0.000 1.366 13 I HN 0.084 nan 8.210 nan 0.000 0.466 14 S N 6.142 121.640 115.700 -0.337 0.000 2.530 14 S HA 0.522 4.993 4.470 0.001 0.000 0.322 14 S C -1.007 173.412 174.600 -0.303 0.000 1.085 14 S CA -0.387 57.669 58.200 -0.239 0.000 1.096 14 S CB 0.323 63.466 63.200 -0.096 0.000 0.988 14 S HN 0.341 nan 8.310 nan 0.000 0.466 15 Y N 4.033 124.345 120.300 0.019 0.000 2.335 15 Y HA 0.470 5.021 4.550 0.001 0.000 0.339 15 Y C -0.196 175.720 175.900 0.026 0.000 0.987 15 Y CA -0.960 57.150 58.100 0.016 0.000 1.140 15 Y CB 0.957 39.421 38.460 0.008 0.000 1.173 15 Y HN 0.414 nan 8.280 nan 0.000 0.486 16 L N 4.991 126.315 121.223 0.169 0.000 2.265 16 L HA 0.321 4.662 4.340 0.001 0.000 0.288 16 L C -0.964 175.963 176.870 0.095 0.000 1.058 16 L CA -0.023 54.882 54.840 0.108 0.000 0.809 16 L CB 0.479 42.575 42.059 0.063 0.000 1.179 16 L HN 0.476 nan 8.230 nan 0.000 0.429 17 L N 3.172 124.445 121.223 0.084 0.000 2.365 17 L HA 0.413 4.754 4.340 0.001 0.000 0.273 17 L C 0.970 177.841 176.870 0.002 0.000 1.000 17 L CA -0.053 54.816 54.840 0.048 0.000 0.819 17 L CB 1.645 43.731 42.059 0.045 0.000 1.284 17 L HN 0.507 nan 8.230 nan 0.000 0.418 18 D N 1.024 121.396 120.400 -0.048 0.000 2.088 18 D HA -0.090 4.551 4.640 0.001 0.000 0.191 18 D C 0.207 176.228 176.300 -0.465 0.000 0.992 18 D CA 1.732 55.597 54.000 -0.224 0.000 0.831 18 D CB 0.185 40.914 40.800 -0.119 0.000 0.973 18 D HN 0.442 nan 8.370 nan 0.000 0.447 19 H N -1.160 117.944 119.070 0.056 0.000 2.851 19 H HA 0.356 4.912 4.556 0.001 0.000 0.372 19 H C -0.880 174.454 175.328 0.011 0.000 1.158 19 H CA -0.906 55.181 56.048 0.064 0.000 1.159 19 H CB 2.164 31.950 29.762 0.039 0.000 1.757 19 H HN -0.064 nan 8.280 nan 0.000 0.546 20 L N 2.751 124.017 121.223 0.072 0.000 2.270 20 L HA 0.255 4.595 4.340 0.001 0.000 0.286 20 L C -0.446 176.400 176.870 -0.042 0.000 1.059 20 L CA -0.383 54.389 54.840 -0.114 0.000 0.839 20 L CB -0.084 41.683 42.059 -0.487 0.000 1.221 20 L HN 0.366 nan 8.230 nan 0.000 0.431 21 K N 5.811 126.197 120.400 -0.024 0.000 2.310 21 K HA 0.377 4.698 4.320 0.001 0.000 0.290 21 K C -0.565 176.011 176.600 -0.041 0.000 1.077 21 K CA -0.059 56.215 56.287 -0.021 0.000 0.922 21 K CB 0.486 32.976 32.500 -0.015 0.000 1.057 21 K HN 0.563 nan 8.250 nan 0.000 0.479 22 L N 2.100 123.302 121.223 -0.035 0.000 2.464 22 L HA 0.052 4.392 4.340 0.001 0.000 0.264 22 L C 0.830 177.681 176.870 -0.031 0.000 1.199 22 L CA -0.061 54.757 54.840 -0.036 0.000 0.818 22 L CB 0.202 42.246 42.059 -0.024 0.000 1.102 22 L HN 0.758 nan 8.230 nan 0.000 0.473 23 D N -0.427 119.955 120.400 -0.031 0.000 2.882 23 D HA -0.204 4.437 4.640 0.001 0.000 0.229 23 D C -0.177 176.106 176.300 -0.029 0.000 1.167 23 D CA 1.538 55.522 54.000 -0.027 0.000 0.759 23 D CB -0.416 40.372 40.800 -0.020 0.000 1.088 23 D HN 0.766 nan 8.370 nan 0.000 0.425 24 T N -2.557 111.976 114.554 -0.035 0.000 2.762 24 T HA 0.541 4.892 4.350 0.001 0.000 0.301 24 T C -1.013 173.660 174.700 -0.045 0.000 1.299 24 T CA -0.297 61.782 62.100 -0.035 0.000 1.005 24 T CB 1.412 70.262 68.868 -0.029 0.000 1.377 24 T HN -0.135 nan 8.240 nan 0.000 0.504 25 V N 3.960 123.848 119.914 -0.043 0.000 2.508 25 V HA 0.379 4.500 4.120 0.001 0.000 0.281 25 V C 0.226 176.288 176.094 -0.054 0.000 1.041 25 V CA -0.358 61.910 62.300 -0.052 0.000 1.016 25 V CB 0.819 32.616 31.823 -0.044 0.000 0.984 25 V HN 0.697 nan 8.190 nan 0.000 0.478 26 N N 5.477 124.131 118.700 -0.077 0.000 2.446 26 N HA 0.458 5.198 4.740 0.001 0.000 0.265 26 N C -0.578 174.880 175.510 -0.088 0.000 0.975 26 N CA -0.638 52.367 53.050 -0.075 0.000 0.928 26 N CB 2.171 40.598 38.487 -0.101 0.000 1.160 26 N HN 0.554 nan 8.380 nan 0.000 0.495 27 R N 0.482 120.950 120.500 -0.054 0.000 2.540 27 R HA 0.568 4.909 4.340 0.001 0.000 0.287 27 R C -0.157 176.126 176.300 -0.027 0.000 0.980 27 R CA -0.444 55.628 56.100 -0.046 0.000 0.966 27 R CB 1.817 32.101 30.300 -0.026 0.000 1.106 27 R HN 0.348 nan 8.270 nan 0.000 0.480 28 T N -0.568 113.977 114.554 -0.015 0.000 2.942 28 T HA 0.173 4.524 4.350 0.001 0.000 0.327 28 T C -0.175 174.553 174.700 0.048 0.000 1.360 28 T CA -0.648 61.467 62.100 0.025 0.000 1.055 28 T CB 1.247 70.146 68.868 0.051 0.000 1.261 28 T HN 0.595 nan 8.240 nan 0.000 0.485 29 S N 2.619 118.348 115.700 0.048 0.000 2.578 29 S HA 0.231 4.702 4.470 0.001 0.000 0.231 29 S C 0.241 174.875 174.600 0.056 0.000 0.994 29 S CA -0.474 57.756 58.200 0.050 0.000 0.956 29 S CB 0.201 63.420 63.200 0.031 0.000 0.870 29 S HN 0.653 nan 8.310 nan 0.000 0.494 30 Q N 2.162 122.005 119.800 0.071 0.000 2.566 30 Q HA 0.430 4.771 4.340 0.001 0.000 0.221 30 Q C -1.065 174.988 176.000 0.088 0.000 1.195 30 Q CA -0.007 55.834 55.803 0.064 0.000 0.967 30 Q CB 1.049 29.821 28.738 0.057 0.000 1.337 30 Q HN 0.289 nan 8.270 nan 0.000 0.553 31 V N 1.653 121.598 119.914 0.052 0.000 2.686 31 V HA 0.521 4.642 4.120 0.001 0.000 0.306 31 V C 0.001 176.065 176.094 -0.051 0.000 1.065 31 V CA -0.782 61.514 62.300 -0.007 0.000 0.894 31 V CB 2.186 34.034 31.823 0.040 0.000 1.004 31 V HN 0.673 nan 8.190 nan 0.000 0.424 32 T N 1.182 115.671 114.554 -0.108 0.000 2.863 32 T HA 0.717 5.068 4.350 0.001 0.000 0.285 32 T C -0.948 173.698 174.700 -0.090 0.000 1.009 32 T CA -0.986 61.073 62.100 -0.068 0.000 0.989 32 T CB 2.044 70.885 68.868 -0.045 0.000 1.004 32 T HN 0.581 nan 8.240 nan 0.000 0.455 33 K N 2.325 122.716 120.400 -0.015 0.000 2.545 33 K HA 0.601 4.922 4.320 0.001 0.000 0.252 33 K C -1.097 175.594 176.600 0.152 0.000 0.948 33 K CA -0.769 55.528 56.287 0.017 0.000 0.827 33 K CB 2.217 34.687 32.500 -0.049 0.000 1.128 33 K HN 0.704 nan 8.250 nan 0.000 0.429 34 T N 2.826 117.450 114.554 0.117 0.000 2.912 34 T HA 0.348 4.698 4.350 0.001 0.000 0.299 34 T C -2.817 171.952 174.700 0.115 0.000 1.052 34 T CA -1.832 60.332 62.100 0.106 0.000 0.996 34 T CB 1.960 70.852 68.868 0.040 0.000 1.070 34 T HN 0.213 nan 8.240 nan 0.000 0.465 35 P HA 0.338 nan 4.420 nan 0.000 0.261 35 P C -0.057 177.278 177.300 0.058 0.000 1.183 35 P CA 0.359 63.497 63.100 0.063 0.000 0.761 35 P CB 0.367 32.074 31.700 0.011 0.000 0.785 36 G N 1.182 110.018 108.800 0.060 0.000 2.975 36 G HA2 0.734 4.694 3.960 0.001 0.000 0.291 36 G HA3 0.734 4.694 3.960 0.001 0.000 0.291 36 G C -0.525 174.414 174.900 0.064 0.000 1.334 36 G CA -0.573 44.561 45.100 0.058 0.000 0.843 36 G HN 0.734 nan 8.290 nan 0.000 0.548 37 G N -1.117 107.720 108.800 0.061 0.000 2.719 37 G HA2 -0.100 3.860 3.960 0.001 0.000 0.686 37 G HA3 -0.100 3.860 3.960 0.001 0.000 0.686 37 G C 0.515 175.461 174.900 0.076 0.000 1.201 37 G CA 0.340 45.482 45.100 0.070 0.000 0.768 37 G HN 0.759 nan 8.290 nan 0.000 0.629 38 K N 0.893 121.336 120.400 0.072 0.000 2.044 38 K HA -0.119 4.202 4.320 0.001 0.000 0.210 38 K C 2.839 179.480 176.600 0.068 0.000 1.049 38 K CA 1.974 58.300 56.287 0.064 0.000 0.927 38 K CB -0.260 32.274 32.500 0.057 0.000 0.713 38 K HN 0.787 nan 8.250 nan 0.000 0.443 39 G N 1.080 109.929 108.800 0.082 0.000 2.432 39 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 39 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 39 G C 1.437 176.401 174.900 0.106 0.000 1.135 39 G CA 0.522 45.675 45.100 0.087 0.000 0.767 39 G HN 0.107 nan 8.290 nan 0.000 0.550 40 L N 0.261 121.560 121.223 0.127 0.000 2.179 40 L HA 0.004 4.344 4.340 0.001 0.000 0.208 40 L C 2.618 179.543 176.870 0.092 0.000 1.096 40 L CA 0.352 55.269 54.840 0.128 0.000 0.779 40 L CB -0.345 41.794 42.059 0.134 0.000 0.922 40 L HN 0.110 nan 8.230 nan 0.000 0.443 41 N N 0.096 118.843 118.700 0.079 0.000 2.069 41 N HA -0.168 4.573 4.740 0.001 0.000 0.191 41 N C 1.896 177.446 175.510 0.065 0.000 1.031 41 N CA 1.327 54.419 53.050 0.069 0.000 0.852 41 N CB -0.644 37.879 38.487 0.060 0.000 1.018 41 N HN 0.085 nan 8.380 nan 0.000 0.423 42 V N 1.318 121.269 119.914 0.061 0.000 2.287 42 V HA -0.248 3.873 4.120 0.001 0.000 0.248 42 V C 2.252 178.383 176.094 0.060 0.000 1.053 42 V CA 2.033 64.365 62.300 0.052 0.000 1.027 42 V CB -1.138 30.713 31.823 0.046 0.000 0.646 42 V HN 0.372 nan 8.190 nan 0.000 0.447 43 T N -0.256 114.342 114.554 0.073 0.000 2.684 43 T HA -0.211 4.140 4.350 0.001 0.000 0.267 43 T C 2.071 176.828 174.700 0.095 0.000 1.036 43 T CA 1.460 63.608 62.100 0.080 0.000 1.148 43 T CB -0.276 68.644 68.868 0.088 0.000 0.863 43 T HN 0.370 nan 8.240 nan 0.000 0.436 44 R N 0.460 121.016 120.500 0.092 0.000 2.081 44 R HA -0.028 4.313 4.340 0.001 0.000 0.235 44 R C 2.558 178.930 176.300 0.119 0.000 1.131 44 R CA 0.983 57.152 56.100 0.115 0.000 0.960 44 R CB -0.996 29.367 30.300 0.105 0.000 0.856 44 R HN 0.316 nan 8.270 nan 0.000 0.436 45 V N 1.573 121.530 119.914 0.072 0.000 2.343 45 V HA -0.223 3.898 4.120 0.001 0.000 0.247 45 V C 2.396 178.484 176.094 -0.009 0.000 1.051 45 V CA 1.631 63.944 62.300 0.021 0.000 1.036 45 V CB -0.427 31.401 31.823 0.007 0.000 0.654 45 V HN 0.221 nan 8.190 nan 0.000 0.451 46 I N -0.384 120.200 120.570 0.023 0.000 2.226 46 I HA -0.296 3.875 4.170 0.001 0.000 0.245 46 I C 2.547 178.672 176.117 0.012 0.000 1.100 46 I CA 2.071 63.377 61.300 0.010 0.000 1.374 46 I CB -0.551 37.484 38.000 0.059 0.000 1.057 46 I HN 0.388 nan 8.210 nan 0.000 0.413 47 H N 1.322 120.383 119.070 -0.015 0.000 2.319 47 H HA -0.213 4.343 4.556 0.001 0.000 0.299 47 H C 1.802 177.112 175.328 -0.031 0.000 1.092 47 H CA 2.097 58.140 56.048 -0.008 0.000 1.302 47 H CB -0.141 29.630 29.762 0.015 0.000 1.373 47 H HN 0.222 nan 8.280 nan 0.000 0.497 48 D N -0.005 120.385 120.400 -0.017 0.000 2.182 48 D HA -0.140 4.501 4.640 0.001 0.000 0.201 48 D C 2.164 178.352 176.300 -0.187 0.000 0.986 48 D CA 0.970 54.916 54.000 -0.090 0.000 0.847 48 D CB -0.182 40.581 40.800 -0.062 0.000 0.942 48 D HN 0.434 nan 8.370 nan 0.000 0.467 49 L N -0.905 120.161 121.223 -0.261 0.000 2.395 49 L HA 0.103 4.444 4.340 0.001 0.000 0.218 49 L C 1.580 178.192 176.870 -0.429 0.000 1.130 49 L CA 0.680 55.237 54.840 -0.471 0.000 0.826 49 L CB -0.005 41.527 42.059 -0.878 0.000 0.941 49 L HN 0.171 nan 8.230 nan 0.000 0.451 50 G N -0.452 108.198 108.800 -0.249 0.000 2.148 50 G HA2 -0.181 3.779 3.960 0.001 0.000 0.203 50 G HA3 -0.181 3.779 3.960 0.001 0.000 0.203 50 G C 0.483 175.399 174.900 0.026 0.000 0.993 50 G CA -0.301 44.727 45.100 -0.121 0.000 0.661 50 G HN 0.485 nan 8.290 nan 0.000 0.518 51 G N -0.485 108.362 108.800 0.078 0.000 2.572 51 G HA2 0.452 4.413 3.960 0.001 0.000 0.261 51 G HA3 0.452 4.413 3.960 0.001 0.000 0.261 51 G C -0.549 174.385 174.900 0.056 0.000 1.197 51 G CA 0.299 45.489 45.100 0.151 0.000 0.870 51 G HN 0.224 nan 8.290 nan 0.000 0.548 52 D N -0.094 120.323 120.400 0.028 0.000 2.428 52 D HA 0.356 4.997 4.640 0.001 0.000 0.221 52 D C -0.567 175.747 176.300 0.023 0.000 1.123 52 D CA -0.125 53.887 54.000 0.019 0.000 0.869 52 D CB 1.068 41.857 40.800 -0.017 0.000 1.032 52 D HN 0.120 nan 8.370 nan 0.000 0.506 53 V N 4.929 124.877 119.914 0.057 0.000 2.914 53 V HA 0.658 4.779 4.120 0.001 0.000 0.314 53 V C -0.954 175.158 176.094 0.030 0.000 1.084 53 V CA -0.930 61.396 62.300 0.045 0.000 0.963 53 V CB 2.129 33.996 31.823 0.074 0.000 1.025 53 V HN 0.519 nan 8.190 nan 0.000 0.432 54 I N 4.832 125.404 120.570 0.003 0.000 2.569 54 I HA 0.836 5.007 4.170 0.001 0.000 0.290 54 I C -0.089 176.009 176.117 -0.033 0.000 1.088 54 I CA -0.391 60.901 61.300 -0.012 0.000 1.047 54 I CB 1.769 39.750 38.000 -0.031 0.000 1.237 54 I HN 0.818 nan 8.210 nan 0.000 0.421 55 A N 5.097 127.894 122.820 -0.038 0.000 2.301 55 A HA 0.729 5.049 4.320 0.001 0.000 0.298 55 A C -0.211 177.086 177.584 -0.479 0.000 1.185 55 A CA -0.180 51.785 52.037 -0.121 0.000 0.830 55 A CB 1.078 20.130 19.000 0.086 0.000 1.112 55 A HN 0.721 nan 8.150 nan 0.000 0.508 56 T N 0.365 114.577 114.554 -0.571 0.000 2.864 56 T HA 0.846 5.197 4.350 0.001 0.000 0.289 56 T C 0.217 174.537 174.700 -0.633 0.000 1.082 56 T CA 0.578 62.238 62.100 -0.732 0.000 1.009 56 T CB 1.580 70.382 68.868 -0.110 0.000 1.234 56 T HN 2.244 nan 8.240 nan 0.000 0.526 57 G N 0.004 108.716 108.800 -0.145 0.000 2.347 57 G HA2 0.355 4.315 3.960 0.001 0.000 0.224 57 G HA3 0.355 4.315 3.960 0.001 0.000 0.224 57 G C -1.300 173.774 174.900 0.292 0.000 1.318 57 G CA 0.078 45.236 45.100 0.096 0.000 1.016 57 G HN 1.628 nan 8.290 nan 0.000 0.469 58 V N -1.539 118.544 119.914 0.283 0.000 2.656 58 V HA 0.916 5.037 4.120 0.001 0.000 0.307 58 V C -0.368 175.834 176.094 0.180 0.000 1.051 58 V CA -0.948 61.478 62.300 0.209 0.000 0.893 58 V CB 1.484 33.300 31.823 -0.012 0.000 0.999 58 V HN 0.902 nan 8.190 nan 0.000 0.426 59 L N 3.751 125.042 121.223 0.113 0.000 2.410 59 L HA 0.927 5.268 4.340 0.001 0.000 0.270 59 L C 0.318 177.180 176.870 -0.013 0.000 0.983 59 L CA -0.414 54.410 54.840 -0.027 0.000 0.822 59 L CB 2.351 44.317 42.059 -0.156 0.000 1.285 59 L HN 1.001 nan 8.230 nan 0.000 0.409 60 G N 0.791 109.575 108.800 -0.027 0.000 2.591 60 G HA2 0.632 4.593 3.960 0.001 0.000 0.306 60 G HA3 0.632 4.593 3.960 0.001 0.000 0.306 60 G C -0.109 174.768 174.900 -0.038 0.000 1.334 60 G CA -0.003 45.076 45.100 -0.035 0.000 0.981 60 G HN 0.949 nan 8.290 nan 0.000 0.491 61 G N 0.526 109.263 108.800 -0.105 0.000 2.601 61 G HA2 -0.204 3.757 3.960 0.001 0.000 0.252 61 G HA3 -0.204 3.757 3.960 0.001 0.000 0.252 61 G C 0.702 175.470 174.900 -0.221 0.000 1.294 61 G CA 0.498 45.482 45.100 -0.193 0.000 0.912 61 G HN 0.801 nan 8.290 nan 0.000 0.574 62 F N -0.349 119.660 119.950 0.099 0.000 2.206 62 F HA 0.107 4.635 4.527 0.001 0.000 0.298 62 F C 2.660 178.497 175.800 0.061 0.000 1.090 62 F CA 2.045 60.084 58.000 0.066 0.000 1.323 62 F CB -0.566 38.453 39.000 0.031 0.000 1.028 62 F HN 0.510 nan 8.300 nan 0.000 0.492 63 H N -0.379 118.791 119.070 0.167 0.000 2.352 63 H HA -0.074 4.483 4.556 0.002 0.000 0.299 63 H C 2.531 177.919 175.328 0.099 0.000 1.097 63 H CA 1.475 57.582 56.048 0.098 0.000 1.311 63 H CB -0.949 28.832 29.762 0.032 0.000 1.377 63 H HN 0.256 nan 8.280 nan 0.000 0.504 64 G N -0.070 108.816 108.800 0.144 0.000 2.418 64 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 64 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 64 G C 1.920 176.816 174.900 -0.007 0.000 1.158 64 G CA 0.874 45.984 45.100 0.016 0.000 0.771 64 G HN 0.541 nan 8.290 nan 0.000 0.545 65 A N 0.429 123.263 122.820 0.022 0.000 1.933 65 A HA 0.064 4.384 4.320 0.001 0.000 0.218 65 A C 2.133 179.745 177.584 0.047 0.000 1.175 65 A CA 1.530 53.576 52.037 0.015 0.000 0.628 65 A CB -0.536 18.475 19.000 0.018 0.000 0.814 65 A HN 0.432 nan 8.150 nan 0.000 0.444 66 F N 0.809 120.741 119.950 -0.030 0.000 2.069 66 F HA -0.202 4.326 4.527 0.001 0.000 0.298 66 F C 1.967 177.731 175.800 -0.061 0.000 1.113 66 F CA 1.948 59.921 58.000 -0.044 0.000 1.214 66 F CB -0.263 38.696 39.000 -0.069 0.000 0.978 66 F HN 0.191 nan 8.300 nan 0.000 0.474 67 I N 0.476 121.062 120.570 0.026 0.000 2.163 67 I HA -0.360 3.811 4.170 0.001 0.000 0.243 67 I C 2.735 178.725 176.117 -0.211 0.000 1.085 67 I CA 1.388 62.620 61.300 -0.113 0.000 1.347 67 I CB -1.046 36.906 38.000 -0.080 0.000 1.044 67 I HN 0.297 nan 8.210 nan 0.000 0.408 68 A N 0.519 123.229 122.820 -0.183 0.000 1.940 68 A HA -0.269 4.052 4.320 0.001 0.000 0.219 68 A C 2.181 179.686 177.584 -0.131 0.000 1.176 68 A CA 2.108 54.057 52.037 -0.146 0.000 0.631 68 A CB -0.934 18.007 19.000 -0.098 0.000 0.814 68 A HN 0.557 nan 8.150 nan 0.000 0.446 69 N N -0.770 117.829 118.700 -0.168 0.000 2.216 69 N HA -0.153 4.588 4.740 0.001 0.000 0.183 69 N C 1.481 176.853 175.510 -0.230 0.000 1.017 69 N CA 1.216 54.161 53.050 -0.176 0.000 0.861 69 N CB -0.093 38.288 38.487 -0.177 0.000 0.986 69 N HN 0.393 nan 8.380 nan 0.000 0.428 70 E N 1.310 121.297 120.200 -0.355 0.000 2.051 70 E HA -0.129 4.222 4.350 0.001 0.000 0.192 70 E C 2.266 178.755 176.600 -0.185 0.000 0.991 70 E CA 0.528 56.733 56.400 -0.325 0.000 0.799 70 E CB -0.428 29.013 29.700 -0.432 0.000 0.748 70 E HN 0.463 nan 8.360 nan 0.000 0.449 71 L N 0.746 121.878 121.223 -0.153 0.000 2.042 71 L HA -0.191 4.149 4.340 0.001 0.000 0.210 71 L C 2.686 179.499 176.870 -0.094 0.000 1.076 71 L CA 1.361 56.141 54.840 -0.100 0.000 0.749 71 L CB -0.432 41.598 42.059 -0.048 0.000 0.893 71 L HN 0.100 nan 8.230 nan 0.000 0.432 72 K N 0.800 121.148 120.400 -0.087 0.000 2.057 72 K HA -0.201 4.120 4.320 0.001 0.000 0.207 72 K C 2.103 178.663 176.600 -0.066 0.000 1.049 72 K CA 1.436 57.683 56.287 -0.065 0.000 0.931 72 K CB 0.088 32.555 32.500 -0.056 0.000 0.714 72 K HN 0.163 nan 8.250 nan 0.000 0.440 73 K N -0.124 120.226 120.400 -0.083 0.000 2.148 73 K HA -0.061 4.259 4.320 0.001 0.000 0.204 73 K C 1.867 178.434 176.600 -0.054 0.000 1.050 73 K CA 1.206 57.453 56.287 -0.068 0.000 0.942 73 K CB -0.028 32.421 32.500 -0.085 0.000 0.724 73 K HN 0.191 nan 8.250 nan 0.000 0.446 74 A N 1.125 123.902 122.820 -0.072 0.000 2.206 74 A HA -0.044 4.277 4.320 0.001 0.000 0.211 74 A C 0.001 177.539 177.584 -0.077 0.000 1.158 74 A CA 0.185 52.185 52.037 -0.061 0.000 0.761 74 A CB -0.221 18.729 19.000 -0.083 0.000 0.801 74 A HN 0.398 nan 8.150 nan 0.000 0.473 75 N N -0.897 117.756 118.700 -0.079 0.000 2.758 75 N HA -0.143 4.598 4.740 0.001 0.000 0.248 75 N C -0.629 174.753 175.510 -0.213 0.000 1.076 75 N CA 1.001 54.012 53.050 -0.065 0.000 0.696 75 N CB -1.377 37.131 38.487 0.036 0.000 0.979 75 N HN 0.601 nan 8.380 nan 0.000 0.550 76 I N 1.344 121.742 120.570 -0.286 0.000 2.304 76 I HA 0.213 4.384 4.170 0.001 0.000 0.291 76 I C -1.870 174.182 176.117 -0.109 0.000 1.018 76 I CA -1.701 59.393 61.300 -0.344 0.000 1.260 76 I CB 0.954 38.767 38.000 -0.312 0.000 1.390 76 I HN -0.237 nan 8.210 nan 0.000 0.475 77 P HA 0.034 nan 4.420 nan 0.000 0.265 77 P C -1.250 176.067 177.300 0.028 0.000 1.193 77 P CA -0.062 63.038 63.100 0.000 0.000 0.765 77 P CB 0.393 32.100 31.700 0.012 0.000 0.823 78 Q N 1.393 121.227 119.800 0.056 0.000 2.418 78 Q HA 0.817 5.158 4.340 0.001 0.000 0.282 78 Q C -1.597 174.457 176.000 0.090 0.000 1.044 78 Q CA -1.353 54.523 55.803 0.122 0.000 0.813 78 Q CB 2.119 31.018 28.738 0.269 0.000 1.428 78 Q HN 0.279 nan 8.270 nan 0.000 0.402 79 A N 1.877 124.723 122.820 0.043 0.000 3.448 79 A HA 0.452 4.773 4.320 0.001 0.000 0.232 79 A C -1.353 176.241 177.584 0.017 0.000 1.018 79 A CA -0.506 51.552 52.037 0.035 0.000 0.996 79 A CB -0.034 18.954 19.000 -0.020 0.000 1.283 79 A HN 0.542 nan 8.150 nan 0.000 0.586 80 F N 0.678 120.684 119.950 0.092 0.000 2.496 80 F HA 0.359 4.887 4.527 0.001 0.000 0.344 80 F C 1.363 177.242 175.800 0.131 0.000 1.155 80 F CA 1.044 59.123 58.000 0.132 0.000 1.302 80 F CB 0.878 39.933 39.000 0.092 0.000 1.159 80 F HN 0.199 nan 8.300 nan 0.000 0.595 81 T N 1.867 116.642 114.554 0.369 0.000 2.882 81 T HA 0.264 4.615 4.350 0.001 0.000 0.287 81 T C -0.209 174.617 174.700 0.209 0.000 0.992 81 T CA -0.693 61.570 62.100 0.272 0.000 1.076 81 T CB 0.777 69.855 68.868 0.350 0.000 0.961 81 T HN 0.485 nan 8.240 nan 0.000 0.490 82 S N 2.901 118.679 115.700 0.130 0.000 2.565 82 S HA 0.544 5.015 4.470 0.001 0.000 0.276 82 S C 0.313 174.945 174.600 0.053 0.000 1.326 82 S CA -0.757 57.486 58.200 0.072 0.000 1.045 82 S CB 0.027 63.249 63.200 0.036 0.000 0.918 82 S HN 0.642 nan 8.310 nan 0.000 0.505 83 I N -0.812 119.771 120.570 0.022 0.000 3.108 83 I HA 0.545 4.716 4.170 0.001 0.000 0.312 83 I C 0.418 176.523 176.117 -0.019 0.000 1.095 83 I CA -1.128 60.173 61.300 0.001 0.000 1.000 83 I CB 1.771 39.764 38.000 -0.012 0.000 1.229 83 I HN 0.382 nan 8.210 nan 0.000 0.454 84 K N 0.724 121.111 120.400 -0.022 0.000 2.044 84 K HA 0.145 4.466 4.320 0.001 0.000 0.204 84 K C 0.249 176.831 176.600 -0.031 0.000 1.045 84 K CA 0.671 56.941 56.287 -0.028 0.000 0.951 84 K CB -0.004 32.484 32.500 -0.019 0.000 0.738 84 K HN 0.607 nan 8.250 nan 0.000 0.443 85 E N 1.839 122.022 120.200 -0.029 0.000 2.418 85 E HA -0.021 4.330 4.350 0.001 0.000 0.261 85 E C -0.272 176.308 176.600 -0.035 0.000 1.070 85 E CA 0.057 56.439 56.400 -0.031 0.000 0.931 85 E CB 0.525 30.202 29.700 -0.038 0.000 0.954 85 E HN 0.085 nan 8.360 nan 0.000 0.439 86 E N 1.601 121.780 120.200 -0.036 0.000 2.344 86 E HA 0.036 4.387 4.350 0.001 0.000 0.270 86 E C -0.378 176.175 176.600 -0.078 0.000 1.021 86 E CA 0.131 56.504 56.400 -0.044 0.000 0.887 86 E CB 0.844 30.495 29.700 -0.082 0.000 0.997 86 E HN 0.342 nan 8.360 nan 0.000 0.429 87 T N 3.313 117.846 114.554 -0.035 0.000 2.937 87 T HA 0.025 4.376 4.350 0.001 0.000 0.316 87 T C 0.811 175.452 174.700 -0.098 0.000 1.079 87 T CA 0.032 62.112 62.100 -0.033 0.000 1.131 87 T CB 0.308 69.188 68.868 0.020 0.000 1.000 87 T HN 0.396 nan 8.240 nan 0.000 0.549 88 R N 2.041 122.497 120.500 -0.074 0.000 2.583 88 R HA 0.414 4.754 4.340 0.001 0.000 0.268 88 R C -0.887 175.389 176.300 -0.039 0.000 1.101 88 R CA -0.825 55.218 56.100 -0.095 0.000 1.180 88 R CB 0.606 30.872 30.300 -0.056 0.000 1.128 88 R HN 0.424 nan 8.270 nan 0.000 0.568 89 D N 0.291 120.667 120.400 -0.040 0.000 2.181 89 D HA 0.292 4.932 4.640 0.001 0.000 0.248 89 D C -0.747 175.556 176.300 0.005 0.000 1.020 89 D CA -0.350 53.657 54.000 0.013 0.000 0.891 89 D CB 2.108 42.925 40.800 0.028 0.000 1.187 89 D HN 0.477 nan 8.370 nan 0.000 0.443 90 S N 1.052 116.757 115.700 0.009 0.000 2.500 90 S HA 0.496 4.967 4.470 0.001 0.000 0.301 90 S C -0.225 174.379 174.600 0.006 0.000 1.092 90 S CA -0.802 57.405 58.200 0.012 0.000 1.030 90 S CB 1.344 64.553 63.200 0.015 0.000 1.031 90 S HN 0.249 nan 8.310 nan 0.000 0.483 91 I N 2.425 123.013 120.570 0.029 0.000 2.354 91 I HA 0.611 4.782 4.170 0.001 0.000 0.292 91 I C 0.133 176.285 176.117 0.058 0.000 0.989 91 I CA -0.931 60.401 61.300 0.054 0.000 1.188 91 I CB 0.792 38.865 38.000 0.121 0.000 1.342 91 I HN 0.724 nan 8.210 nan 0.000 0.457 92 A N 7.958 130.804 122.820 0.043 0.000 2.319 92 A HA 0.804 5.125 4.320 0.001 0.000 0.310 92 A C -0.536 177.126 177.584 0.130 0.000 1.152 92 A CA -0.490 51.590 52.037 0.070 0.000 0.783 92 A CB 0.777 19.797 19.000 0.034 0.000 1.184 92 A HN 0.620 nan 8.150 nan 0.000 0.474 93 I N 3.292 123.968 120.570 0.177 0.000 2.339 93 I HA 0.318 4.489 4.170 0.001 0.000 0.290 93 I C -0.743 175.551 176.117 0.294 0.000 0.994 93 I CA -0.302 61.138 61.300 0.234 0.000 1.191 93 I CB 1.380 39.475 38.000 0.158 0.000 1.343 93 I HN 0.473 nan 8.210 nan 0.000 0.458 94 L N 7.475 128.845 121.223 0.244 0.000 2.280 94 L HA 0.501 4.841 4.340 0.001 0.000 0.287 94 L C -0.865 176.128 176.870 0.205 0.000 1.023 94 L CA -0.616 54.324 54.840 0.167 0.000 0.819 94 L CB 0.681 42.788 42.059 0.081 0.000 1.212 94 L HN 0.727 nan 8.230 nan 0.000 0.420 95 H N 0.106 119.180 119.070 0.006 0.000 3.240 95 H HA 0.354 4.911 4.556 0.001 0.000 0.329 95 H C -0.842 174.472 175.328 -0.022 0.000 1.024 95 H CA -1.023 55.014 56.048 -0.019 0.000 1.487 95 H CB 0.793 30.556 29.762 0.001 0.000 1.909 95 H HN 0.628 nan 8.280 nan 0.000 0.465 96 E N 2.637 122.784 120.200 -0.089 0.000 2.416 96 E HA -0.219 4.132 4.350 0.001 0.000 0.249 96 E C 1.246 177.777 176.600 -0.115 0.000 1.124 96 E CA 0.978 57.326 56.400 -0.088 0.000 0.732 96 E CB -1.600 28.090 29.700 -0.016 0.000 1.286 96 E HN 1.436 nan 8.360 nan 0.000 0.394 97 G N -0.573 108.157 108.800 -0.116 0.000 2.212 97 G HA2 -0.386 3.575 3.960 0.001 0.000 0.266 97 G HA3 -0.386 3.575 3.960 0.001 0.000 0.266 97 G C 0.075 174.885 174.900 -0.150 0.000 0.978 97 G CA 0.381 45.420 45.100 -0.102 0.000 0.632 97 G HN 0.458 nan 8.290 nan 0.000 0.537 98 N N 0.252 118.771 118.700 -0.302 0.000 2.515 98 N HA 0.435 5.176 4.740 0.001 0.000 0.279 98 N C -0.188 175.170 175.510 -0.254 0.000 1.164 98 N CA -0.164 52.667 53.050 -0.366 0.000 0.982 98 N CB 0.930 38.967 38.487 -0.749 0.000 1.170 98 N HN 0.352 nan 8.380 nan 0.000 0.474 99 Q N 1.511 121.257 119.800 -0.091 0.000 2.558 99 Q HA 0.197 4.538 4.340 0.001 0.000 0.252 99 Q C -1.460 174.587 176.000 0.078 0.000 1.015 99 Q CA -0.546 55.267 55.803 0.017 0.000 0.720 99 Q CB 0.739 29.486 28.738 0.014 0.000 1.215 99 Q HN 0.447 nan 8.270 nan 0.000 0.500 100 T N 3.132 117.793 114.554 0.178 0.000 2.771 100 T HA 0.350 4.700 4.350 0.001 0.000 0.291 100 T C -0.584 174.187 174.700 0.118 0.000 0.954 100 T CA -0.259 61.942 62.100 0.169 0.000 1.045 100 T CB 1.003 70.013 68.868 0.238 0.000 0.917 100 T HN 0.524 nan 8.240 nan 0.000 0.484 101 E N 2.075 122.324 120.200 0.082 0.000 2.288 101 E HA 0.582 4.933 4.350 0.001 0.000 0.268 101 E C -0.768 175.864 176.600 0.054 0.000 0.885 101 E CA -0.732 55.708 56.400 0.066 0.000 0.767 101 E CB 2.102 31.834 29.700 0.052 0.000 1.220 101 E HN 0.504 nan 8.360 nan 0.000 0.427 102 I N 3.418 124.018 120.570 0.050 0.000 2.439 102 I HA 0.309 4.480 4.170 0.001 0.000 0.285 102 I C -0.874 175.261 176.117 0.029 0.000 1.021 102 I CA -0.579 60.743 61.300 0.038 0.000 1.091 102 I CB 0.958 38.981 38.000 0.038 0.000 1.242 102 I HN 0.258 nan 8.210 nan 0.000 0.439 103 L N 6.042 127.278 121.223 0.022 0.000 2.317 103 L HA 0.499 4.840 4.340 0.001 0.000 0.281 103 L C -0.005 176.868 176.870 0.006 0.000 1.024 103 L CA -0.651 54.199 54.840 0.015 0.000 0.810 103 L CB 1.566 43.636 42.059 0.018 0.000 1.240 103 L HN 0.566 nan 8.230 nan 0.000 0.427 104 E N 0.954 121.153 120.200 -0.003 0.000 2.277 104 E HA 0.324 4.675 4.350 0.001 0.000 0.274 104 E C 0.432 177.021 176.600 -0.018 0.000 1.022 104 E CA -0.349 56.042 56.400 -0.015 0.000 0.853 104 E CB 1.947 31.630 29.700 -0.029 0.000 1.086 104 E HN 0.729 nan 8.360 nan 0.000 0.397 105 A N 2.991 125.797 122.820 -0.023 0.000 1.972 105 A HA 0.101 4.421 4.320 0.001 0.000 0.219 105 A C 1.142 178.704 177.584 -0.038 0.000 1.169 105 A CA 1.471 53.492 52.037 -0.028 0.000 0.635 105 A CB -0.868 18.114 19.000 -0.030 0.000 0.810 105 A HN 0.884 nan 8.150 nan 0.000 0.446 106 G N -1.734 107.039 108.800 -0.045 0.000 2.685 106 G HA2 0.018 3.978 3.960 0.001 0.000 0.387 106 G HA3 0.018 3.978 3.960 0.001 0.000 0.387 106 G C -2.894 171.968 174.900 -0.063 0.000 1.324 106 G CA -0.395 44.671 45.100 -0.056 0.000 0.878 106 G HN 0.500 nan 8.290 nan 0.000 0.527 107 P HA 0.413 nan 4.420 nan 0.000 0.274 107 P C -0.112 177.144 177.300 -0.073 0.000 1.237 107 P CA 0.083 63.143 63.100 -0.067 0.000 0.793 107 P CB 0.720 32.382 31.700 -0.064 0.000 0.977 108 T N 0.890 115.405 114.554 -0.066 0.000 2.771 108 T HA 0.285 4.635 4.350 0.001 0.000 0.291 108 T C 0.093 174.748 174.700 -0.075 0.000 0.954 108 T CA -0.344 61.713 62.100 -0.072 0.000 1.045 108 T CB 0.420 69.255 68.868 -0.056 0.000 0.917 108 T HN 0.076 nan 8.240 nan 0.000 0.484 109 V N 4.296 124.149 119.914 -0.101 0.000 2.407 109 V HA 0.370 4.491 4.120 0.001 0.000 0.278 109 V C 0.793 176.838 176.094 -0.082 0.000 1.037 109 V CA -0.860 61.379 62.300 -0.102 0.000 0.900 109 V CB 1.257 32.981 31.823 -0.165 0.000 0.983 109 V HN 1.078 nan 8.190 nan 0.000 0.459 110 S N 5.227 120.897 115.700 -0.051 0.000 2.603 110 S HA 0.311 4.782 4.470 0.001 0.000 0.268 110 S C -1.728 172.858 174.600 -0.024 0.000 1.317 110 S CA -1.004 57.176 58.200 -0.032 0.000 1.012 110 S CB 1.149 64.339 63.200 -0.016 0.000 0.926 110 S HN 0.519 nan 8.310 nan 0.000 0.539 111 P HA -0.141 nan 4.420 nan 0.000 0.216 111 P C 1.439 178.753 177.300 0.023 0.000 1.150 111 P CA 1.512 64.615 63.100 0.006 0.000 0.843 111 P CB 0.047 31.752 31.700 0.008 0.000 0.787 112 E N 0.569 120.781 120.200 0.019 0.000 2.072 112 E HA -0.204 4.147 4.350 0.001 0.000 0.191 112 E C 1.793 178.418 176.600 0.043 0.000 0.985 112 E CA 1.521 57.939 56.400 0.029 0.000 0.801 112 E CB -0.797 28.915 29.700 0.020 0.000 0.750 112 E HN 0.226 nan 8.360 nan 0.000 0.452 113 E N 0.031 120.251 120.200 0.033 0.000 2.110 113 E HA -0.122 4.229 4.350 0.001 0.000 0.193 113 E C 2.143 178.796 176.600 0.088 0.000 0.988 113 E CA 1.302 57.732 56.400 0.049 0.000 0.804 113 E CB -0.153 29.557 29.700 0.016 0.000 0.745 113 E HN 0.395 nan 8.360 nan 0.000 0.458 114 I N 0.498 121.103 120.570 0.059 0.000 2.226 114 I HA -0.276 3.895 4.170 0.001 0.000 0.245 114 I C 2.629 178.870 176.117 0.208 0.000 1.100 114 I CA 0.895 62.261 61.300 0.109 0.000 1.374 114 I CB -0.333 37.694 38.000 0.045 0.000 1.057 114 I HN 0.096 nan 8.210 nan 0.000 0.413 115 S N 1.200 116.981 115.700 0.134 0.000 2.368 115 S HA -0.197 4.274 4.470 0.001 0.000 0.225 115 S C 1.901 176.570 174.600 0.115 0.000 1.030 115 S CA 1.749 60.019 58.200 0.116 0.000 0.999 115 S CB -0.308 62.936 63.200 0.072 0.000 0.844 115 S HN 0.397 nan 8.310 nan 0.000 0.459 116 N N 0.660 119.429 118.700 0.115 0.000 2.120 116 N HA -0.070 4.671 4.740 0.001 0.000 0.188 116 N C 1.432 177.020 175.510 0.131 0.000 1.024 116 N CA 1.404 54.516 53.050 0.103 0.000 0.852 116 N CB -0.832 37.712 38.487 0.096 0.000 1.003 116 N HN 0.561 nan 8.380 nan 0.000 0.424 117 F N 1.806 121.804 119.950 0.081 0.000 2.126 117 F HA -0.077 4.451 4.527 0.001 0.000 0.299 117 F C 2.060 177.957 175.800 0.162 0.000 1.096 117 F CA 1.115 59.184 58.000 0.114 0.000 1.255 117 F CB -0.391 38.676 39.000 0.112 0.000 0.997 117 F HN -0.057 nan 8.300 nan 0.000 0.479 118 L N 0.114 121.383 121.223 0.077 0.000 2.046 118 L HA -0.201 4.140 4.340 0.001 0.000 0.208 118 L C 2.411 179.263 176.870 -0.031 0.000 1.077 118 L CA 1.705 56.550 54.840 0.010 0.000 0.747 118 L CB -0.848 41.294 42.059 0.137 0.000 0.896 118 L HN 0.187 nan 8.230 nan 0.000 0.432 119 E N 0.049 120.241 120.200 -0.014 0.000 2.058 119 E HA -0.275 4.075 4.350 0.001 0.000 0.194 119 E C 1.860 178.416 176.600 -0.074 0.000 0.997 119 E CA 1.604 57.987 56.400 -0.028 0.000 0.801 119 E CB -0.264 29.431 29.700 -0.007 0.000 0.746 119 E HN 0.400 nan 8.360 nan 0.000 0.450 120 N N 0.569 119.203 118.700 -0.110 0.000 2.084 120 N HA -0.200 4.541 4.740 0.001 0.000 0.190 120 N C 1.567 176.954 175.510 -0.205 0.000 1.030 120 N CA 1.024 53.990 53.050 -0.141 0.000 0.849 120 N CB -0.320 38.095 38.487 -0.120 0.000 1.012 120 N HN 0.095 nan 8.380 nan 0.000 0.423 121 F N 1.549 121.185 119.950 -0.524 0.000 2.095 121 F HA -0.204 4.324 4.527 0.002 0.000 0.298 121 F C 1.904 177.556 175.800 -0.247 0.000 1.104 121 F CA 1.793 59.508 58.000 -0.474 0.000 1.232 121 F CB -0.537 38.079 39.000 -0.639 0.000 0.987 121 F HN 0.061 nan 8.300 nan 0.000 0.475 122 D N 0.074 120.381 120.400 -0.155 0.000 2.106 122 D HA -0.245 4.396 4.640 0.001 0.000 0.191 122 D C 2.215 178.390 176.300 -0.208 0.000 0.997 122 D CA 1.904 55.800 54.000 -0.173 0.000 0.834 122 D CB -0.628 40.129 40.800 -0.072 0.000 0.956 122 D HN 0.479 nan 8.370 nan 0.000 0.448 123 Q N -0.033 119.666 119.800 -0.168 0.000 2.050 123 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 123 Q C 2.600 178.492 176.000 -0.181 0.000 0.980 123 Q CA 0.779 56.495 55.803 -0.144 0.000 0.840 123 Q CB -0.132 28.543 28.738 -0.105 0.000 0.898 123 Q HN 0.294 nan 8.270 nan 0.000 0.424 124 L N 0.591 121.676 121.223 -0.230 0.000 2.046 124 L HA -0.161 4.180 4.340 0.001 0.000 0.208 124 L C 2.397 179.097 176.870 -0.284 0.000 1.077 124 L CA 1.042 55.742 54.840 -0.232 0.000 0.747 124 L CB -0.613 41.303 42.059 -0.238 0.000 0.896 124 L HN 0.381 nan 8.230 nan 0.000 0.432 125 I N -3.051 117.257 120.570 -0.437 0.000 3.001 125 I HA -0.167 4.003 4.170 0.001 0.000 0.268 125 I C 2.082 178.047 176.117 -0.252 0.000 1.267 125 I CA 1.028 62.082 61.300 -0.409 0.000 1.472 125 I CB -0.399 37.231 38.000 -0.616 0.000 1.089 125 I HN 0.124 nan 8.210 nan 0.000 0.468 126 K N 1.572 121.849 120.400 -0.206 0.000 2.148 126 K HA -0.139 4.182 4.320 0.001 0.000 0.204 126 K C 1.969 178.497 176.600 -0.119 0.000 1.050 126 K CA 1.759 57.962 56.287 -0.140 0.000 0.942 126 K CB -0.118 32.314 32.500 -0.114 0.000 0.724 126 K HN 0.676 nan 8.250 nan 0.000 0.446 127 Q N -0.287 119.438 119.800 -0.125 0.000 2.356 127 Q HA 0.267 4.608 4.340 0.001 0.000 0.205 127 Q C 0.246 176.184 176.000 -0.104 0.000 0.901 127 Q CA -0.182 55.561 55.803 -0.101 0.000 0.938 127 Q CB 0.542 29.227 28.738 -0.088 0.000 1.081 127 Q HN 0.040 nan 8.270 nan 0.000 0.517 128 A N 1.240 123.984 122.820 -0.127 0.000 2.302 128 A HA 0.245 4.566 4.320 0.001 0.000 0.285 128 A C 0.570 178.085 177.584 -0.115 0.000 1.105 128 A CA -0.527 51.438 52.037 -0.121 0.000 0.816 128 A CB 0.741 19.654 19.000 -0.145 0.000 1.067 128 A HN 0.115 nan 8.150 nan 0.000 0.489 129 E N 0.310 120.445 120.200 -0.109 0.000 2.251 129 E HA 0.207 4.558 4.350 0.001 0.000 0.194 129 E C -0.312 176.212 176.600 -0.127 0.000 0.964 129 E CA 0.845 57.174 56.400 -0.118 0.000 0.868 129 E CB 0.255 29.882 29.700 -0.121 0.000 0.828 129 E HN 0.645 nan 8.360 nan 0.000 0.481 130 I N 0.238 120.743 120.570 -0.108 0.000 2.686 130 I HA 0.248 4.419 4.170 0.001 0.000 0.295 130 I C -1.061 175.024 176.117 -0.053 0.000 1.114 130 I CA -0.941 60.305 61.300 -0.090 0.000 1.038 130 I CB 3.128 41.071 38.000 -0.094 0.000 1.238 130 I HN -0.298 nan 8.210 nan 0.000 0.420 131 V N 4.635 124.540 119.914 -0.015 0.000 2.588 131 V HA 0.675 4.795 4.120 0.001 0.000 0.304 131 V C -0.353 175.768 176.094 0.045 0.000 1.042 131 V CA -0.159 62.160 62.300 0.031 0.000 0.877 131 V CB 2.267 34.144 31.823 0.089 0.000 0.996 131 V HN 0.854 nan 8.190 nan 0.000 0.425 132 T N 5.473 120.053 114.554 0.043 0.000 2.829 132 T HA 0.745 5.096 4.350 0.001 0.000 0.282 132 T C -0.579 174.127 174.700 0.009 0.000 0.990 132 T CA -0.487 61.628 62.100 0.025 0.000 1.028 132 T CB 0.991 69.871 68.868 0.019 0.000 0.951 132 T HN 0.551 nan 8.240 nan 0.000 0.460 133 I N 3.405 123.940 120.570 -0.058 0.000 2.439 133 I HA 0.516 4.687 4.170 0.001 0.000 0.285 133 I C -0.233 175.719 176.117 -0.274 0.000 1.021 133 I CA -0.654 60.523 61.300 -0.205 0.000 1.091 133 I CB 1.842 39.662 38.000 -0.301 0.000 1.242 133 I HN 0.974 nan 8.210 nan 0.000 0.439 134 S N 3.487 119.041 115.700 -0.244 0.000 2.588 134 S HA 0.975 5.446 4.470 0.001 0.000 0.269 134 S C -0.337 174.254 174.600 -0.015 0.000 1.157 134 S CA -0.372 57.750 58.200 -0.130 0.000 0.824 134 S CB 2.047 65.230 63.200 -0.030 0.000 1.126 134 S HN 1.364 nan 8.310 nan 0.000 0.464 135 G N 0.946 109.792 108.800 0.076 0.000 2.631 135 G HA2 0.263 4.224 3.960 0.001 0.000 0.504 135 G HA3 0.263 4.224 3.960 0.001 0.000 0.504 135 G C -0.254 174.777 174.900 0.217 0.000 1.306 135 G CA -0.284 44.895 45.100 0.131 0.000 0.897 135 G HN 2.145 nan 8.290 nan 0.000 0.520 136 S N -0.904 114.885 115.700 0.148 0.000 2.601 136 S HA 0.720 5.191 4.470 0.001 0.000 0.271 136 S C 0.374 175.020 174.600 0.076 0.000 1.305 136 S CA -0.610 57.655 58.200 0.108 0.000 1.022 136 S CB 1.338 64.569 63.200 0.051 0.000 0.940 136 S HN 0.974 nan 8.310 nan 0.000 0.525 137 L N 2.362 123.567 121.223 -0.030 0.000 2.305 137 L HA 0.542 4.882 4.340 0.001 0.000 0.281 137 L C 0.952 177.741 176.870 -0.136 0.000 1.085 137 L CA -0.703 54.044 54.840 -0.155 0.000 0.813 137 L CB 0.829 42.724 42.059 -0.272 0.000 1.157 137 L HN 0.966 nan 8.230 nan 0.000 0.436 138 A N 4.360 127.080 122.820 -0.167 0.000 2.448 138 A HA 0.185 4.506 4.320 0.001 0.000 0.239 138 A C 0.199 177.685 177.584 -0.162 0.000 1.080 138 A CA -0.226 51.722 52.037 -0.148 0.000 0.779 138 A CB 0.131 19.036 19.000 -0.159 0.000 1.026 138 A HN 0.703 nan 8.150 nan 0.000 0.499 139 K N -0.213 120.115 120.400 -0.121 0.000 2.355 139 K HA 0.357 4.678 4.320 0.001 0.000 0.270 139 K C 1.234 177.758 176.600 -0.126 0.000 1.003 139 K CA 0.994 57.216 56.287 -0.108 0.000 0.957 139 K CB 0.338 32.792 32.500 -0.077 0.000 0.939 139 K HN 1.368 nan 8.250 nan 0.000 0.482 140 G N 1.473 110.205 108.800 -0.114 0.000 2.317 140 G HA2 -0.264 3.697 3.960 0.001 0.000 0.227 140 G HA3 -0.264 3.697 3.960 0.001 0.000 0.227 140 G C 0.105 174.913 174.900 -0.154 0.000 1.042 140 G CA -0.355 44.675 45.100 -0.116 0.000 0.623 140 G HN 0.445 nan 8.290 nan 0.000 0.509 141 L N 3.569 124.652 121.223 -0.232 0.000 2.380 141 L HA 0.395 4.736 4.340 0.001 0.000 0.273 141 L C -1.217 175.554 176.870 -0.165 0.000 1.138 141 L CA -1.700 52.948 54.840 -0.321 0.000 0.832 141 L CB 0.525 42.242 42.059 -0.570 0.000 1.124 141 L HN 0.118 nan 8.230 nan 0.000 0.454 142 P HA -0.003 nan 4.420 nan 0.000 0.271 142 P C 0.469 177.761 177.300 -0.014 0.000 1.216 142 P CA -0.279 62.817 63.100 -0.008 0.000 0.776 142 P CB 1.327 33.059 31.700 0.053 0.000 0.881 143 S N 1.391 117.076 115.700 -0.025 0.000 2.462 143 S HA -0.159 4.311 4.470 0.001 0.000 0.243 143 S C 1.042 175.630 174.600 -0.020 0.000 1.003 143 S CA 1.585 59.764 58.200 -0.034 0.000 0.970 143 S CB -0.803 62.387 63.200 -0.017 0.000 0.762 143 S HN 0.648 nan 8.310 nan 0.000 0.510 144 D N -0.520 119.886 120.400 0.010 0.000 2.463 144 D HA 0.012 4.653 4.640 0.001 0.000 0.224 144 D C 1.151 177.463 176.300 0.020 0.000 1.174 144 D CA -0.473 53.541 54.000 0.024 0.000 0.829 144 D CB -0.793 40.026 40.800 0.033 0.000 0.993 144 D HN 0.404 nan 8.370 nan 0.000 0.497 145 F N 1.333 121.179 119.950 -0.173 0.000 2.120 145 F HA -0.244 4.283 4.527 0.001 0.000 0.300 145 F C 1.381 177.129 175.800 -0.087 0.000 1.095 145 F CA 1.419 59.309 58.000 -0.183 0.000 1.249 145 F CB -0.201 38.617 39.000 -0.304 0.000 0.995 145 F HN -0.112 nan 8.300 nan 0.000 0.480 146 Y N 0.316 120.597 120.300 -0.032 0.000 2.274 146 Y HA -0.213 4.339 4.550 0.002 0.000 0.290 146 Y C 2.667 178.481 175.900 -0.143 0.000 1.145 146 Y CA 1.336 59.373 58.100 -0.105 0.000 1.203 146 Y CB -1.395 37.075 38.460 0.018 0.000 0.984 146 Y HN 0.263 nan 8.280 nan 0.000 0.533 147 Q N 0.308 120.135 119.800 0.045 0.000 2.124 147 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 147 Q C 2.199 178.122 176.000 -0.129 0.000 0.977 147 Q CA 1.740 57.550 55.803 0.011 0.000 0.850 147 Q CB -0.063 28.711 28.738 0.060 0.000 0.901 147 Q HN 0.617 nan 8.270 nan 0.000 0.429 148 E N -0.266 119.795 120.200 -0.231 0.000 2.085 148 E HA -0.231 4.120 4.350 0.001 0.000 0.194 148 E C 1.798 178.212 176.600 -0.311 0.000 0.994 148 E CA 1.128 57.339 56.400 -0.315 0.000 0.801 148 E CB -0.004 29.467 29.700 -0.382 0.000 0.743 148 E HN 0.244 nan 8.360 nan 0.000 0.453 149 L N 0.158 121.158 121.223 -0.372 0.000 2.046 149 L HA -0.163 4.178 4.340 0.001 0.000 0.208 149 L C 2.450 179.313 176.870 -0.012 0.000 1.077 149 L CA 1.127 55.791 54.840 -0.293 0.000 0.747 149 L CB -0.845 40.966 42.059 -0.414 0.000 0.896 149 L HN 0.141 nan 8.230 nan 0.000 0.432 150 V N -0.889 119.016 119.914 -0.015 0.000 2.332 150 V HA -0.337 3.784 4.120 0.001 0.000 0.248 150 V C 2.472 178.560 176.094 -0.011 0.000 1.055 150 V CA 1.640 63.976 62.300 0.061 0.000 1.038 150 V CB -0.779 31.113 31.823 0.116 0.000 0.651 150 V HN 0.517 nan 8.190 nan 0.000 0.450 151 Q N -0.024 119.623 119.800 -0.254 0.000 2.084 151 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 151 Q C 2.363 178.182 176.000 -0.302 0.000 0.978 151 Q CA 1.643 57.057 55.803 -0.647 0.000 0.844 151 Q CB -0.262 27.826 28.738 -1.084 0.000 0.898 151 Q HN 0.615 nan 8.270 nan 0.000 0.426 152 K N 0.417 120.739 120.400 -0.131 0.000 2.057 152 K HA -0.106 4.215 4.320 0.001 0.000 0.207 152 K C 2.133 178.759 176.600 0.042 0.000 1.049 152 K CA 1.156 57.443 56.287 0.001 0.000 0.931 152 K CB -0.188 32.399 32.500 0.145 0.000 0.714 152 K HN 0.148 nan 8.250 nan 0.000 0.440 153 A N 1.287 124.169 122.820 0.103 0.000 1.933 153 A HA -0.215 4.106 4.320 0.001 0.000 0.218 153 A C 2.053 179.675 177.584 0.064 0.000 1.175 153 A CA 1.388 53.462 52.037 0.063 0.000 0.628 153 A CB -0.717 18.350 19.000 0.113 0.000 0.814 153 A HN 0.347 nan 8.150 nan 0.000 0.444 154 H N 0.207 119.290 119.070 0.022 0.000 2.293 154 H HA -0.097 4.460 4.556 0.002 0.000 0.300 154 H C 2.360 177.718 175.328 0.049 0.000 1.082 154 H CA 1.855 57.948 56.048 0.074 0.000 1.308 154 H CB -0.312 29.544 29.762 0.156 0.000 1.375 154 H HN 0.404 nan 8.280 nan 0.000 0.495 155 A N 0.956 123.881 122.820 0.176 0.000 1.948 155 A HA -0.171 4.150 4.320 0.001 0.000 0.220 155 A C 2.165 179.761 177.584 0.020 0.000 1.177 155 A CA 1.633 53.731 52.037 0.102 0.000 0.636 155 A CB -0.230 18.795 19.000 0.042 0.000 0.815 155 A HN 0.465 nan 8.150 nan 0.000 0.449 156 Q N -0.686 119.104 119.800 -0.017 0.000 2.320 156 Q HA 0.090 4.431 4.340 0.001 0.000 0.201 156 Q C -0.530 175.428 176.000 -0.070 0.000 0.910 156 Q CA 0.373 56.143 55.803 -0.055 0.000 0.946 156 Q CB -0.050 28.634 28.738 -0.090 0.000 1.062 156 Q HN 0.784 nan 8.270 nan 0.000 0.503 157 E N -0.151 119.999 120.200 -0.082 0.000 2.320 157 E HA -0.152 4.199 4.350 0.001 0.000 0.234 157 E C -0.984 175.553 176.600 -0.104 0.000 1.183 157 E CA 0.111 56.443 56.400 -0.113 0.000 0.713 157 E CB -1.502 28.142 29.700 -0.093 0.000 1.226 157 E HN 0.009 nan 8.360 nan 0.000 0.382 158 V N 1.165 121.026 119.914 -0.088 0.000 2.459 158 V HA 0.186 4.307 4.120 0.001 0.000 0.295 158 V C 0.448 176.502 176.094 -0.067 0.000 1.029 158 V CA -0.596 61.650 62.300 -0.090 0.000 0.874 158 V CB 1.811 33.581 31.823 -0.088 0.000 0.985 158 V HN 0.122 nan 8.190 nan 0.000 0.438 159 K N 3.555 123.881 120.400 -0.124 0.000 2.349 159 K HA 0.385 4.706 4.320 0.001 0.000 0.288 159 K C -0.675 175.929 176.600 0.007 0.000 1.058 159 K CA -0.247 55.967 56.287 -0.121 0.000 0.953 159 K CB 1.093 33.326 32.500 -0.444 0.000 0.997 159 K HN 0.441 nan 8.250 nan 0.000 0.477 160 V N 5.422 125.407 119.914 0.120 0.000 2.406 160 V HA 0.128 4.249 4.120 0.001 0.000 0.272 160 V C -0.235 175.955 176.094 0.160 0.000 1.043 160 V CA -0.771 61.607 62.300 0.130 0.000 0.915 160 V CB 0.672 32.584 31.823 0.149 0.000 0.988 160 V HN 0.513 nan 8.190 nan 0.000 0.466 161 L N 6.436 127.723 121.223 0.106 0.000 2.255 161 L HA 0.443 4.784 4.340 0.001 0.000 0.289 161 L C -0.375 176.526 176.870 0.051 0.000 1.046 161 L CA 0.130 55.026 54.840 0.092 0.000 0.816 161 L CB 1.142 43.235 42.059 0.057 0.000 1.197 161 L HN 0.524 nan 8.230 nan 0.000 0.427 162 L N 3.894 125.152 121.223 0.060 0.000 2.294 162 L HA 0.490 4.831 4.340 0.001 0.000 0.283 162 L C -0.726 176.160 176.870 0.027 0.000 1.015 162 L CA 0.012 54.865 54.840 0.021 0.000 0.831 162 L CB 1.148 43.239 42.059 0.052 0.000 1.217 162 L HN 0.454 nan 8.230 nan 0.000 0.420 163 D N 3.341 123.736 120.400 -0.008 0.000 2.432 163 D HA 0.450 5.091 4.640 0.001 0.000 0.265 163 D C -0.829 175.481 176.300 0.017 0.000 1.160 163 D CA 0.133 54.144 54.000 0.017 0.000 0.911 163 D CB 0.777 41.586 40.800 0.015 0.000 1.052 163 D HN 0.538 nan 8.370 nan 0.000 0.508 164 T N 0.415 115.000 114.554 0.051 0.000 2.787 164 T HA 0.724 5.075 4.350 0.001 0.000 0.297 164 T C -1.406 173.359 174.700 0.110 0.000 1.221 164 T CA -0.454 61.698 62.100 0.087 0.000 1.006 164 T CB 1.241 70.159 68.868 0.084 0.000 1.328 164 T HN 0.276 nan 8.240 nan 0.000 0.509 165 S N -0.131 115.643 115.700 0.123 0.000 2.638 165 S HA 0.918 5.388 4.470 0.001 0.000 0.274 165 S C 0.306 174.965 174.600 0.099 0.000 1.157 165 S CA 0.155 58.419 58.200 0.107 0.000 0.826 165 S CB 1.218 64.472 63.200 0.090 0.000 1.139 165 S HN 2.056 nan 8.310 nan 0.000 0.474 166 G N 1.461 110.311 108.800 0.085 0.000 2.632 166 G HA2 -0.161 3.800 3.960 0.001 0.000 0.224 166 G HA3 -0.161 3.800 3.960 0.001 0.000 0.224 166 G C 0.009 174.944 174.900 0.059 0.000 1.341 166 G CA 0.478 45.617 45.100 0.065 0.000 0.880 166 G HN 0.789 nan 8.290 nan 0.000 0.566 167 D N 0.134 120.561 120.400 0.044 0.000 2.191 167 D HA -0.242 4.399 4.640 0.001 0.000 0.190 167 D C 2.845 179.173 176.300 0.047 0.000 1.007 167 D CA 3.178 57.200 54.000 0.036 0.000 0.865 167 D CB -0.582 40.234 40.800 0.027 0.000 0.929 167 D HN 0.881 nan 8.370 nan 0.000 0.447 168 S N 0.322 116.058 115.700 0.060 0.000 2.343 168 S HA -0.181 4.290 4.470 0.001 0.000 0.219 168 S C 2.088 176.748 174.600 0.100 0.000 1.033 168 S CA 1.194 59.440 58.200 0.078 0.000 1.014 168 S CB -0.854 62.402 63.200 0.092 0.000 0.915 168 S HN 0.270 nan 8.310 nan 0.000 0.435 169 L N 2.211 123.503 121.223 0.115 0.000 2.051 169 L HA -0.078 4.263 4.340 0.001 0.000 0.214 169 L C 2.675 179.596 176.870 0.085 0.000 1.076 169 L CA 2.157 57.068 54.840 0.118 0.000 0.758 169 L CB -0.976 41.157 42.059 0.123 0.000 0.890 169 L HN 0.379 nan 8.230 nan 0.000 0.433 170 R N -1.146 119.390 120.500 0.060 0.000 2.117 170 R HA -0.187 4.153 4.340 0.001 0.000 0.243 170 R C 2.158 178.471 176.300 0.023 0.000 1.143 170 R CA 1.785 57.898 56.100 0.022 0.000 0.968 170 R CB -0.107 30.199 30.300 0.011 0.000 0.863 170 R HN 0.586 nan 8.270 nan 0.000 0.444 171 Q N -0.393 119.434 119.800 0.046 0.000 2.187 171 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 171 Q C 2.238 178.282 176.000 0.073 0.000 0.957 171 Q CA 0.961 56.794 55.803 0.050 0.000 0.857 171 Q CB 0.022 28.793 28.738 0.055 0.000 0.929 171 Q HN 0.237 nan 8.270 nan 0.000 0.453 172 V N 1.813 121.783 119.914 0.095 0.000 2.261 172 V HA -0.254 3.867 4.120 0.001 0.000 0.246 172 V C 2.433 178.584 176.094 0.094 0.000 1.047 172 V CA 1.543 63.915 62.300 0.120 0.000 1.015 172 V CB -0.678 31.228 31.823 0.139 0.000 0.642 172 V HN 0.290 nan 8.190 nan 0.000 0.446 173 L N -0.613 120.646 121.223 0.061 0.000 2.131 173 L HA -0.234 4.107 4.340 0.001 0.000 0.210 173 L C 2.609 179.469 176.870 -0.016 0.000 1.092 173 L CA 1.535 56.386 54.840 0.018 0.000 0.759 173 L CB -0.742 41.293 42.059 -0.040 0.000 0.903 173 L HN 0.421 nan 8.230 nan 0.000 0.435 174 Q N 0.046 119.838 119.800 -0.013 0.000 2.226 174 Q HA -0.045 4.296 4.340 0.001 0.000 0.204 174 Q C 1.249 177.235 176.000 -0.024 0.000 0.975 174 Q CA 0.791 56.579 55.803 -0.024 0.000 0.866 174 Q CB -0.127 28.604 28.738 -0.011 0.000 0.915 174 Q HN 0.539 nan 8.270 nan 0.000 0.440 175 G N 0.625 109.429 108.800 0.006 0.000 2.580 175 G HA2 0.176 4.136 3.960 0.001 0.000 0.278 175 G HA3 0.176 4.136 3.960 0.001 0.000 0.278 175 G C -2.068 172.761 174.900 -0.119 0.000 1.212 175 G CA -0.997 44.090 45.100 -0.021 0.000 0.939 175 G HN 0.008 nan 8.290 nan 0.000 0.513 176 P HA 0.059 nan 4.420 nan 0.000 0.240 176 P C -0.244 176.743 177.300 -0.521 0.000 1.190 176 P CA 0.471 63.251 63.100 -0.535 0.000 0.781 176 P CB 0.423 31.614 31.700 -0.848 0.000 0.931 177 W N 2.287 123.539 121.300 -0.080 0.000 2.317 177 W HA 0.281 4.942 4.660 0.001 0.000 0.327 177 W C 0.136 176.685 176.519 0.049 0.000 1.036 177 W CA -0.483 56.807 57.345 -0.092 0.000 1.419 177 W CB 0.639 30.024 29.460 -0.125 0.000 1.253 177 W HN -0.173 nan 8.180 nan 0.000 0.392 178 K N 3.980 124.544 120.400 0.273 0.000 2.205 178 K HA 0.331 4.652 4.320 0.001 0.000 0.279 178 K C -1.833 174.931 176.600 0.273 0.000 1.027 178 K CA -2.132 54.293 56.287 0.229 0.000 0.932 178 K CB 0.488 33.095 32.500 0.179 0.000 1.032 178 K HN 0.154 nan 8.250 nan 0.000 0.466 179 P HA -0.017 nan 4.420 nan 0.000 0.269 179 P C 0.463 177.917 177.300 0.258 0.000 1.215 179 P CA -0.146 63.093 63.100 0.230 0.000 0.780 179 P CB 0.454 32.263 31.700 0.182 0.000 0.898 180 Y N 2.723 123.112 120.300 0.147 0.000 2.200 180 Y HA 0.047 4.598 4.550 0.001 0.000 0.290 180 Y C 0.830 176.842 175.900 0.186 0.000 1.137 180 Y CA 1.252 59.445 58.100 0.156 0.000 1.163 180 Y CB 0.103 38.642 38.460 0.132 0.000 0.988 180 Y HN 0.268 nan 8.280 nan 0.000 0.518 181 L N 1.196 122.554 121.223 0.224 0.000 2.431 181 L HA 0.469 4.810 4.340 0.001 0.000 0.266 181 L C -1.196 175.752 176.870 0.131 0.000 0.978 181 L CA -1.053 53.876 54.840 0.147 0.000 0.822 181 L CB 1.896 44.043 42.059 0.146 0.000 1.310 181 L HN 0.120 nan 8.230 nan 0.000 0.409 182 I N 0.877 121.517 120.570 0.117 0.000 2.846 182 I HA 0.570 4.741 4.170 0.001 0.000 0.307 182 I C -0.808 175.357 176.117 0.079 0.000 1.053 182 I CA -0.678 60.687 61.300 0.108 0.000 1.050 182 I CB 2.030 40.119 38.000 0.149 0.000 1.239 182 I HN 0.652 nan 8.210 nan 0.000 0.439 183 K N 4.001 124.443 120.400 0.071 0.000 3.350 183 K HA 0.404 4.724 4.320 0.001 0.000 0.181 183 K C -2.730 173.906 176.600 0.060 0.000 1.064 183 K CA -1.375 54.942 56.287 0.050 0.000 0.839 183 K CB 0.869 33.388 32.500 0.030 0.000 0.819 183 K HN 0.492 nan 8.250 nan 0.000 0.523 184 P HA 0.028 nan 4.420 nan 0.000 0.271 184 P C -0.687 176.660 177.300 0.078 0.000 1.216 184 P CA -0.153 63.003 63.100 0.094 0.000 0.776 184 P CB 0.582 32.364 31.700 0.136 0.000 0.881 185 N N 2.321 121.069 118.700 0.079 0.000 2.366 185 N HA 0.083 4.824 4.740 0.001 0.000 0.277 185 N C 1.146 176.718 175.510 0.104 0.000 1.275 185 N CA -0.519 52.577 53.050 0.075 0.000 0.964 185 N CB -0.235 38.290 38.487 0.062 0.000 1.167 185 N HN 0.239 nan 8.380 nan 0.000 0.568 186 L N -1.220 120.069 121.223 0.109 0.000 2.056 186 L HA -0.102 4.239 4.340 0.001 0.000 0.207 186 L C 2.477 179.452 176.870 0.175 0.000 1.078 186 L CA 1.465 56.406 54.840 0.168 0.000 0.749 186 L CB -0.414 41.736 42.059 0.152 0.000 0.901 186 L HN 0.783 nan 8.230 nan 0.000 0.433 187 E N -0.066 120.201 120.200 0.111 0.000 2.106 187 E HA -0.268 4.083 4.350 0.001 0.000 0.192 187 E C 1.956 178.600 176.600 0.074 0.000 0.984 187 E CA 1.113 57.559 56.400 0.075 0.000 0.806 187 E CB 0.090 29.823 29.700 0.056 0.000 0.750 187 E HN 0.457 nan 8.360 nan 0.000 0.458 188 E N 0.060 120.316 120.200 0.094 0.000 2.058 188 E HA -0.213 4.138 4.350 0.001 0.000 0.194 188 E C 2.160 178.841 176.600 0.135 0.000 0.997 188 E CA 1.033 57.496 56.400 0.104 0.000 0.801 188 E CB -0.032 29.734 29.700 0.110 0.000 0.746 188 E HN 0.193 nan 8.360 nan 0.000 0.450 189 L N 1.459 122.792 121.223 0.183 0.000 2.046 189 L HA -0.183 4.158 4.340 0.001 0.000 0.208 189 L C 1.914 178.901 176.870 0.194 0.000 1.077 189 L CA 1.746 56.751 54.840 0.274 0.000 0.747 189 L CB -0.242 42.030 42.059 0.356 0.000 0.896 189 L HN 0.108 nan 8.230 nan 0.000 0.432 190 E N -0.952 119.274 120.200 0.044 0.000 2.085 190 E HA -0.213 4.138 4.350 0.001 0.000 0.194 190 E C 2.066 178.601 176.600 -0.108 0.000 0.994 190 E CA 1.055 57.315 56.400 -0.233 0.000 0.801 190 E CB -0.505 29.066 29.700 -0.216 0.000 0.743 190 E HN 0.670 nan 8.360 nan 0.000 0.453 191 G N 1.218 110.008 108.800 -0.016 0.000 2.418 191 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 191 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 191 G C 1.583 176.497 174.900 0.022 0.000 1.158 191 G CA 0.435 45.538 45.100 0.005 0.000 0.771 191 G HN 0.089 nan 8.290 nan 0.000 0.545 192 L N -0.385 120.878 121.223 0.066 0.000 2.046 192 L HA 0.022 4.362 4.340 0.001 0.000 0.208 192 L C 2.639 179.536 176.870 0.045 0.000 1.077 192 L CA 0.840 55.724 54.840 0.073 0.000 0.747 192 L CB -0.185 41.965 42.059 0.152 0.000 0.896 192 L HN 0.194 nan 8.230 nan 0.000 0.432 193 L N -1.009 120.249 121.223 0.058 0.000 2.585 193 L HA 0.210 4.551 4.340 0.001 0.000 0.226 193 L C 1.093 177.955 176.870 -0.013 0.000 1.113 193 L CA 0.238 55.107 54.840 0.048 0.000 0.876 193 L CB -0.195 41.947 42.059 0.138 0.000 1.072 193 L HN 0.388 nan 8.230 nan 0.000 0.468 194 G N 1.271 110.044 108.800 -0.046 0.000 2.359 194 G HA2 -0.280 3.681 3.960 0.001 0.000 0.298 194 G HA3 -0.280 3.681 3.960 0.001 0.000 0.298 194 G C -0.262 174.576 174.900 -0.102 0.000 1.030 194 G CA 0.327 45.390 45.100 -0.062 0.000 1.149 194 G HN 0.362 nan 8.290 nan 0.000 0.512 195 Q N -0.514 119.160 119.800 -0.211 0.000 2.416 195 Q HA 0.596 4.937 4.340 0.001 0.000 0.281 195 Q C -1.320 174.387 176.000 -0.488 0.000 1.067 195 Q CA -0.910 54.697 55.803 -0.327 0.000 0.809 195 Q CB 1.825 30.322 28.738 -0.402 0.000 1.418 195 Q HN 0.241 nan 8.270 nan 0.000 0.411 196 D N 1.919 122.114 120.400 -0.341 0.000 2.303 196 D HA 0.321 4.962 4.640 0.001 0.000 0.236 196 D C -0.893 175.338 176.300 -0.116 0.000 1.068 196 D CA -0.212 53.651 54.000 -0.229 0.000 0.830 196 D CB 0.436 41.193 40.800 -0.072 0.000 1.109 196 D HN 0.456 nan 8.370 nan 0.000 0.496 197 F N 1.819 121.786 119.950 0.027 0.000 2.772 197 F HA 0.131 4.659 4.527 0.001 0.000 0.302 197 F C 2.141 177.952 175.800 0.019 0.000 1.136 197 F CA -0.433 57.581 58.000 0.024 0.000 1.322 197 F CB -0.393 38.624 39.000 0.028 0.000 0.967 197 F HN 0.380 nan 8.300 nan 0.000 0.513 198 S N -1.253 114.547 115.700 0.166 0.000 2.406 198 S HA -0.100 4.371 4.470 0.001 0.000 0.228 198 S C 0.798 175.448 174.600 0.084 0.000 1.020 198 S CA 0.430 58.692 58.200 0.104 0.000 0.965 198 S CB -0.210 63.027 63.200 0.062 0.000 0.798 198 S HN 0.455 nan 8.310 nan 0.000 0.488 199 E N 1.576 121.829 120.200 0.088 0.000 2.146 199 E HA 0.256 4.607 4.350 0.001 0.000 0.282 199 E C -0.820 175.813 176.600 0.055 0.000 0.989 199 E CA -0.486 55.950 56.400 0.060 0.000 0.799 199 E CB 0.118 29.849 29.700 0.052 0.000 1.088 199 E HN 0.254 nan 8.360 nan 0.000 0.397 200 N N 4.695 123.413 118.700 0.030 0.000 2.696 200 N HA -0.145 4.596 4.740 0.001 0.000 0.256 200 N C -2.057 173.445 175.510 -0.012 0.000 1.031 200 N CA 0.530 53.584 53.050 0.006 0.000 0.730 200 N CB -0.719 37.767 38.487 -0.002 0.000 0.894 200 N HN 0.555 nan 8.380 nan 0.000 0.544 201 P HA -0.185 nan 4.420 nan 0.000 0.216 201 P C 1.884 179.111 177.300 -0.123 0.000 1.153 201 P CA 0.970 64.049 63.100 -0.034 0.000 0.858 201 P CB 0.241 31.954 31.700 0.021 0.000 0.789 202 L N -0.481 120.695 121.223 -0.079 0.000 2.012 202 L HA -0.178 4.163 4.340 0.001 0.000 0.210 202 L C 2.804 179.594 176.870 -0.134 0.000 1.073 202 L CA 1.904 56.690 54.840 -0.089 0.000 0.748 202 L CB -1.279 40.749 42.059 -0.051 0.000 0.891 202 L HN -0.050 nan 8.230 nan 0.000 0.431 203 A N -0.314 122.433 122.820 -0.123 0.000 1.930 203 A HA -0.103 4.218 4.320 0.001 0.000 0.217 203 A C 2.517 179.986 177.584 -0.191 0.000 1.175 203 A CA 1.525 53.477 52.037 -0.141 0.000 0.627 203 A CB -0.669 18.274 19.000 -0.095 0.000 0.815 203 A HN 0.401 nan 8.150 nan 0.000 0.443 204 A N -0.390 122.290 122.820 -0.233 0.000 1.877 204 A HA -0.029 4.292 4.320 0.001 0.000 0.216 204 A C 2.219 179.442 177.584 -0.602 0.000 1.186 204 A CA 1.847 53.655 52.037 -0.381 0.000 0.620 204 A CB -0.999 17.725 19.000 -0.459 0.000 0.822 204 A HN 0.397 nan 8.150 nan 0.000 0.443 205 V N 0.134 119.689 119.914 -0.598 0.000 2.343 205 V HA -0.341 3.779 4.120 0.001 0.000 0.247 205 V C 2.756 178.719 176.094 -0.218 0.000 1.051 205 V CA 2.406 64.434 62.300 -0.453 0.000 1.036 205 V CB -0.909 30.751 31.823 -0.270 0.000 0.654 205 V HN 0.816 nan 8.190 nan 0.000 0.451 206 Q N -0.200 119.470 119.800 -0.217 0.000 2.135 206 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 206 Q C 2.166 178.005 176.000 -0.267 0.000 0.981 206 Q CA 2.457 58.067 55.803 -0.322 0.000 0.856 206 Q CB -0.244 28.180 28.738 -0.522 0.000 0.902 206 Q HN 0.655 nan 8.270 nan 0.000 0.425 207 T N 0.442 114.882 114.554 -0.190 0.000 2.737 207 T HA -0.080 4.270 4.350 0.001 0.000 0.265 207 T C 1.829 176.546 174.700 0.029 0.000 1.038 207 T CA 1.174 63.227 62.100 -0.079 0.000 1.144 207 T CB -0.545 68.292 68.868 -0.052 0.000 0.866 207 T HN 0.502 nan 8.240 nan 0.000 0.434 208 A N 1.638 124.469 122.820 0.018 0.000 1.927 208 A HA -0.082 4.239 4.320 0.001 0.000 0.220 208 A C 2.188 179.891 177.584 0.198 0.000 1.185 208 A CA 1.429 53.566 52.037 0.167 0.000 0.639 208 A CB -0.988 18.104 19.000 0.154 0.000 0.820 208 A HN 0.521 nan 8.150 nan 0.000 0.451 209 L N 0.215 121.477 121.223 0.066 0.000 2.551 209 L HA -0.072 4.269 4.340 0.001 0.000 0.228 209 L C 2.407 179.407 176.870 0.217 0.000 1.153 209 L CA 1.339 56.169 54.840 -0.017 0.000 0.851 209 L CB -0.725 41.335 42.059 0.001 0.000 0.959 209 L HN 0.668 nan 8.230 nan 0.000 0.451 210 T N -4.222 110.492 114.554 0.266 0.000 3.113 210 T HA 0.040 4.391 4.350 0.001 0.000 0.256 210 T C 0.961 175.790 174.700 0.214 0.000 1.131 210 T CA -0.168 62.071 62.100 0.231 0.000 1.074 210 T CB 0.000 68.968 68.868 0.167 0.000 0.944 210 T HN -0.038 nan 8.240 nan 0.000 0.516 211 K N 2.775 123.349 120.400 0.289 0.000 2.258 211 K HA 0.349 4.669 4.320 0.001 0.000 0.264 211 K C -2.253 174.441 176.600 0.157 0.000 1.007 211 K CA -2.266 54.153 56.287 0.221 0.000 0.941 211 K CB 0.047 32.696 32.500 0.247 0.000 0.966 211 K HN 0.162 nan 8.250 nan 0.000 0.480 215 A N 0.564 123.463 122.820 0.130 0.000 2.540 215 A HA 0.430 4.751 4.320 0.001 0.000 0.239 215 A C 1.641 179.267 177.584 0.070 0.000 1.061 215 A CA 1.279 53.365 52.037 0.082 0.000 0.758 215 A CB -0.486 18.538 19.000 0.040 0.000 0.991 215 A HN 1.574 nan 8.150 nan 0.000 0.502 216 G N 1.069 109.906 108.800 0.062 0.000 2.179 216 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 216 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 216 G C 0.071 175.020 174.900 0.082 0.000 0.977 216 G CA 0.386 45.526 45.100 0.067 0.000 0.641 216 G HN 0.864 nan 8.290 nan 0.000 0.533 217 I N 1.164 121.779 120.570 0.075 0.000 2.304 217 I HA 0.257 4.428 4.170 0.001 0.000 0.291 217 I C 1.479 177.563 176.117 -0.055 0.000 1.018 217 I CA -0.624 60.711 61.300 0.058 0.000 1.260 217 I CB 1.162 39.232 38.000 0.116 0.000 1.390 217 I HN 0.136 nan 8.210 nan 0.000 0.475 218 E N 4.287 124.394 120.200 -0.156 0.000 2.077 218 E HA -0.123 4.228 4.350 0.001 0.000 0.193 218 E C -0.468 175.845 176.600 -0.478 0.000 0.989 218 E CA 1.459 57.617 56.400 -0.403 0.000 0.800 218 E CB 0.219 29.595 29.700 -0.540 0.000 0.746 218 E HN 0.512 nan 8.360 nan 0.000 0.452 219 W N 0.315 121.405 121.300 -0.351 0.000 2.656 219 W HA 0.471 5.132 4.660 0.001 0.000 0.327 219 W C -0.785 175.641 176.519 -0.154 0.000 1.041 219 W CA -0.535 56.661 57.345 -0.249 0.000 1.229 219 W CB 1.195 30.460 29.460 -0.325 0.000 1.397 219 W HN -0.174 nan 8.180 nan 0.000 0.479 220 I N 4.526 125.195 120.570 0.164 0.000 2.418 220 I HA 0.405 4.575 4.170 0.001 0.000 0.287 220 I C -0.753 175.434 176.117 0.118 0.000 1.008 220 I CA -1.166 60.178 61.300 0.074 0.000 1.104 220 I CB 1.430 39.385 38.000 -0.075 0.000 1.264 220 I HN -0.075 nan 8.210 nan 0.000 0.438 221 V N 6.955 126.916 119.914 0.078 0.000 2.407 221 V HA 0.427 4.548 4.120 0.001 0.000 0.291 221 V C -0.163 175.949 176.094 0.030 0.000 1.018 221 V CA -0.526 61.807 62.300 0.054 0.000 0.842 221 V CB 2.009 33.829 31.823 -0.005 0.000 0.996 221 V HN 0.417 nan 8.190 nan 0.000 0.426 222 I N 3.503 124.091 120.570 0.031 0.000 2.328 222 I HA 0.364 4.535 4.170 0.001 0.000 0.287 222 I C 0.631 176.764 176.117 0.026 0.000 1.012 222 I CA 0.067 61.383 61.300 0.026 0.000 1.195 222 I CB 1.274 39.283 38.000 0.015 0.000 1.350 222 I HN 0.487 nan 8.210 nan 0.000 0.464 223 S N 6.370 122.084 115.700 0.023 0.000 2.565 223 S HA 0.477 4.947 4.470 0.001 0.000 0.276 223 S C 0.808 175.421 174.600 0.022 0.000 1.326 223 S CA -0.253 57.957 58.200 0.017 0.000 1.045 223 S CB 0.832 64.039 63.200 0.012 0.000 0.918 223 S HN 0.469 nan 8.310 nan 0.000 0.505 224 L N 3.095 124.327 121.223 0.016 0.000 3.289 224 L HA 0.342 4.683 4.340 0.001 0.000 0.291 224 L C 1.319 178.196 176.870 0.011 0.000 1.279 224 L CA -0.191 54.660 54.840 0.018 0.000 1.025 224 L CB -0.493 41.575 42.059 0.015 0.000 1.413 224 L HN 0.984 nan 8.230 nan 0.000 0.593 225 G N 1.711 110.515 108.800 0.007 0.000 2.574 225 G HA2 -0.442 3.519 3.960 0.001 0.000 0.301 225 G HA3 -0.442 3.519 3.960 0.001 0.000 0.301 225 G C 0.803 175.697 174.900 -0.010 0.000 1.166 225 G CA 0.873 45.972 45.100 -0.001 0.000 0.971 225 G HN 0.390 nan 8.290 nan 0.000 0.542 226 K N 1.320 121.715 120.400 -0.008 0.000 2.296 226 K HA 0.229 4.550 4.320 0.001 0.000 0.200 226 K C 1.638 178.232 176.600 -0.010 0.000 1.048 226 K CA 1.330 57.609 56.287 -0.014 0.000 0.966 226 K CB -0.031 32.463 32.500 -0.009 0.000 0.754 226 K HN 0.366 nan 8.250 nan 0.000 0.466 227 D N 0.388 120.786 120.400 -0.003 0.000 2.363 227 D HA 0.062 4.702 4.640 0.001 0.000 0.226 227 D C 1.173 177.474 176.300 0.000 0.000 1.020 227 D CA 0.989 54.989 54.000 -0.000 0.000 0.892 227 D CB 0.150 40.952 40.800 0.004 0.000 0.900 227 D HN 0.306 nan 8.370 nan 0.000 0.531 228 G N 0.720 109.517 108.800 -0.006 0.000 2.650 228 G HA2 -0.012 3.949 3.960 0.001 0.000 0.264 228 G HA3 -0.012 3.949 3.960 0.001 0.000 0.264 228 G C -0.123 174.779 174.900 0.003 0.000 1.263 228 G CA 0.186 45.282 45.100 -0.008 0.000 0.960 228 G HN 0.767 nan 8.290 nan 0.000 0.548 229 A N -1.035 121.795 122.820 0.016 0.000 2.606 229 A HA 0.813 5.133 4.320 0.001 0.000 0.293 229 A C -0.979 176.641 177.584 0.060 0.000 1.082 229 A CA -0.125 51.930 52.037 0.030 0.000 0.685 229 A CB 1.324 20.336 19.000 0.020 0.000 1.284 229 A HN 1.332 nan 8.150 nan 0.000 0.408 230 I N 0.793 121.406 120.570 0.072 0.000 2.433 230 I HA 0.664 4.835 4.170 0.001 0.000 0.292 230 I C 0.334 176.539 176.117 0.146 0.000 1.001 230 I CA -0.258 61.115 61.300 0.122 0.000 1.119 230 I CB 2.016 40.075 38.000 0.100 0.000 1.289 230 I HN 0.871 nan 8.210 nan 0.000 0.438 231 A N 6.045 129.002 122.820 0.228 0.000 2.469 231 A HA 0.804 5.125 4.320 0.001 0.000 0.299 231 A C -1.161 176.530 177.584 0.178 0.000 1.098 231 A CA -0.706 51.477 52.037 0.243 0.000 0.737 231 A CB 2.001 21.205 19.000 0.339 0.000 1.312 231 A HN 0.641 nan 8.150 nan 0.000 0.414 232 K N 0.764 121.162 120.400 -0.003 0.000 2.471 232 K HA 0.465 4.786 4.320 0.001 0.000 0.252 232 K C -1.905 174.493 176.600 -0.337 0.000 0.938 232 K CA -0.503 55.554 56.287 -0.384 0.000 0.796 232 K CB 1.178 33.203 32.500 -0.792 0.000 1.161 232 K HN 0.884 nan 8.250 nan 0.000 0.425 233 H N 4.514 123.197 119.070 -0.646 0.000 2.638 233 H HA 0.329 4.886 4.556 0.001 0.000 0.317 233 H C 0.153 175.072 175.328 -0.682 0.000 1.006 233 H CA 0.292 55.664 56.048 -1.126 0.000 1.222 233 H CB 0.001 28.828 29.762 -1.559 0.000 1.419 233 H HN 0.812 nan 8.280 nan 0.000 0.489 234 H N 2.170 120.876 119.070 -0.606 0.000 1.452 234 H HA -0.264 4.292 4.556 0.001 0.000 0.090 234 H C 0.250 175.370 175.328 -0.348 0.000 0.740 234 H CA 1.588 57.365 56.048 -0.451 0.000 1.901 234 H CB -0.879 28.577 29.762 -0.510 0.000 2.257 234 H HN 0.682 nan 8.280 nan 0.000 0.961 235 D N 1.794 122.117 120.400 -0.128 0.000 2.349 235 D HA 0.041 4.681 4.640 0.001 0.000 0.214 235 D C 0.657 176.863 176.300 -0.155 0.000 1.063 235 D CA 0.256 54.182 54.000 -0.124 0.000 0.847 235 D CB 0.110 40.877 40.800 -0.056 0.000 0.933 235 D HN 0.209 nan 8.370 nan 0.000 0.513 236 Q N 0.484 120.136 119.800 -0.246 0.000 2.294 236 Q HA 0.218 4.559 4.340 0.001 0.000 0.257 236 Q C -1.124 174.612 176.000 -0.440 0.000 0.955 236 Q CA -0.208 55.416 55.803 -0.299 0.000 0.936 236 Q CB 0.221 28.747 28.738 -0.353 0.000 1.188 236 Q HN -0.166 nan 8.270 nan 0.000 0.420 237 F N 3.736 123.507 119.950 -0.300 0.000 2.384 237 F HA 0.385 4.913 4.527 0.001 0.000 0.338 237 F C -0.479 175.112 175.800 -0.349 0.000 1.103 237 F CA 0.042 57.918 58.000 -0.207 0.000 1.157 237 F CB 0.744 39.675 39.000 -0.115 0.000 1.167 237 F HN 0.489 nan 8.300 nan 0.000 0.529 238 Y N 1.040 121.454 120.300 0.191 0.000 2.499 238 Y HA 0.604 5.155 4.550 0.001 0.000 0.347 238 Y C -0.299 175.681 175.900 0.133 0.000 0.987 238 Y CA -1.256 56.933 58.100 0.148 0.000 1.044 238 Y CB 1.757 40.306 38.460 0.149 0.000 1.245 238 Y HN 0.366 nan 8.280 nan 0.000 0.461 239 R N 1.162 121.815 120.500 0.255 0.000 2.393 239 R HA 0.756 5.097 4.340 0.001 0.000 0.310 239 R C -2.086 174.298 176.300 0.140 0.000 0.968 239 R CA -0.607 55.589 56.100 0.159 0.000 0.867 239 R CB 1.077 31.434 30.300 0.096 0.000 1.124 239 R HN 0.533 nan 8.270 nan 0.000 0.450 240 V N 5.041 125.011 119.914 0.094 0.000 2.378 240 V HA 0.449 4.570 4.120 0.001 0.000 0.288 240 V C -0.514 175.595 176.094 0.025 0.000 1.016 240 V CA -0.830 61.499 62.300 0.050 0.000 0.840 240 V CB 1.500 33.334 31.823 0.019 0.000 0.994 240 V HN 0.690 nan 8.190 nan 0.000 0.431 241 K N 5.897 126.307 120.400 0.017 0.000 2.235 241 K HA 0.765 5.086 4.320 0.001 0.000 0.266 241 K C -0.586 176.008 176.600 -0.010 0.000 0.980 241 K CA -0.393 55.898 56.287 0.006 0.000 0.849 241 K CB 2.127 34.634 32.500 0.012 0.000 1.098 241 K HN 0.787 nan 8.250 nan 0.000 0.445 242 I N -0.902 119.656 120.570 -0.020 0.000 2.740 242 I HA 0.620 4.791 4.170 0.001 0.000 0.303 242 I C -2.520 173.579 176.117 -0.031 0.000 1.044 242 I CA -2.939 58.339 61.300 -0.036 0.000 1.064 242 I CB 1.543 39.507 38.000 -0.060 0.000 1.249 242 I HN 0.319 nan 8.210 nan 0.000 0.433 243 P HA 0.151 nan 4.420 nan 0.000 0.269 243 P C -0.656 176.626 177.300 -0.029 0.000 1.209 243 P CA -0.075 63.015 63.100 -0.018 0.000 0.776 243 P CB 0.362 32.065 31.700 0.005 0.000 0.876 244 T N 3.234 117.779 114.554 -0.016 0.000 2.992 244 T HA 0.386 4.737 4.350 0.001 0.000 0.299 244 T C 0.633 175.325 174.700 -0.013 0.000 1.027 244 T CA -0.286 61.804 62.100 -0.017 0.000 1.001 244 T CB -1.001 67.861 68.868 -0.009 0.000 1.005 244 T HN 0.252 nan 8.240 nan 0.000 0.599 245 I N 0.102 120.657 120.570 -0.024 0.000 2.793 245 I HA 0.499 4.670 4.170 0.001 0.000 0.313 245 I C 0.039 176.151 176.117 -0.009 0.000 0.998 245 I CA -1.415 59.877 61.300 -0.013 0.000 1.140 245 I CB 1.055 39.035 38.000 -0.033 0.000 1.327 245 I HN 0.215 nan 8.210 nan 0.000 0.491 246 Q N 2.773 122.576 119.800 0.005 0.000 2.324 246 Q HA 0.441 4.782 4.340 0.001 0.000 0.257 246 Q C -0.382 175.620 176.000 0.004 0.000 1.080 246 Q CA -0.359 55.447 55.803 0.006 0.000 0.907 246 Q CB 1.179 29.924 28.738 0.012 0.000 1.274 246 Q HN 0.774 nan 8.270 nan 0.000 0.434 247 A N 4.182 127.000 122.820 -0.003 0.000 2.923 247 A HA 0.197 4.518 4.320 0.001 0.000 0.343 247 A C 0.501 178.085 177.584 0.001 0.000 1.199 247 A CA -0.600 51.434 52.037 -0.006 0.000 0.878 247 A CB 0.180 19.170 19.000 -0.017 0.000 1.104 247 A HN 0.743 nan 8.150 nan 0.000 0.483 248 K N 0.792 121.196 120.400 0.007 0.000 1.974 248 K HA -0.202 4.119 4.320 0.001 0.000 0.231 248 K C 0.704 177.309 176.600 0.009 0.000 1.035 248 K CA 1.916 58.209 56.287 0.010 0.000 1.044 248 K CB -0.145 32.365 32.500 0.017 0.000 0.738 248 K HN 0.632 nan 8.250 nan 0.000 0.447 249 N N 0.737 119.445 118.700 0.014 0.000 2.527 249 N HA 0.110 4.851 4.740 0.001 0.000 0.236 249 N C -2.200 173.319 175.510 0.015 0.000 0.999 249 N CA -2.102 50.957 53.050 0.015 0.000 0.935 249 N CB 1.316 39.817 38.487 0.022 0.000 1.132 249 N HN -0.028 nan 8.380 nan 0.000 0.511 250 P HA -0.036 nan 4.420 nan 0.000 0.236 250 P C -0.095 177.214 177.300 0.015 0.000 1.177 250 P CA 0.181 63.286 63.100 0.008 0.000 0.773 250 P CB 0.338 32.041 31.700 0.005 0.000 0.878 251 V N 1.437 121.363 119.914 0.019 0.000 2.509 251 V HA 0.196 4.317 4.120 0.001 0.000 0.297 251 V C 1.832 177.943 176.094 0.028 0.000 1.014 251 V CA 1.671 63.985 62.300 0.024 0.000 1.127 251 V CB -0.769 31.069 31.823 0.026 0.000 0.925 251 V HN 0.516 nan 8.190 nan 0.000 0.480 252 G N 4.210 113.028 108.800 0.029 0.000 2.162 252 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 252 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 252 G C 1.051 175.966 174.900 0.026 0.000 0.976 252 G CA 0.585 45.704 45.100 0.031 0.000 0.655 252 G HN 0.734 nan 8.290 nan 0.000 0.533 253 S N -0.008 115.703 115.700 0.018 0.000 2.402 253 S HA -0.061 4.410 4.470 0.001 0.000 0.233 253 S C 2.565 177.171 174.600 0.009 0.000 1.030 253 S CA 1.966 60.171 58.200 0.008 0.000 1.003 253 S CB -0.452 62.747 63.200 -0.002 0.000 0.813 253 S HN 1.272 nan 8.310 nan 0.000 0.477 254 G N 1.804 110.614 108.800 0.015 0.000 2.422 254 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 254 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 254 G C 1.024 175.936 174.900 0.021 0.000 1.146 254 G CA 0.898 46.009 45.100 0.018 0.000 0.769 254 G HN 0.424 nan 8.290 nan 0.000 0.547 255 D N 1.158 121.573 120.400 0.026 0.000 2.144 255 D HA -0.035 4.606 4.640 0.001 0.000 0.200 255 D C 2.781 179.097 176.300 0.026 0.000 0.978 255 D CA 1.156 55.173 54.000 0.029 0.000 0.833 255 D CB -0.362 40.461 40.800 0.038 0.000 0.961 255 D HN 0.328 nan 8.370 nan 0.000 0.470 256 A N 0.583 123.416 122.820 0.022 0.000 1.930 256 A HA -0.133 4.188 4.320 0.001 0.000 0.217 256 A C 2.376 179.969 177.584 0.015 0.000 1.175 256 A CA 1.829 53.876 52.037 0.016 0.000 0.627 256 A CB -0.826 18.180 19.000 0.010 0.000 0.815 256 A HN 0.179 nan 8.150 nan 0.000 0.443 257 T N 0.567 115.127 114.554 0.010 0.000 2.708 257 T HA -0.111 4.240 4.350 0.001 0.000 0.266 257 T C 1.800 176.502 174.700 0.004 0.000 1.037 257 T CA 1.411 63.514 62.100 0.005 0.000 1.146 257 T CB -0.288 68.577 68.868 -0.003 0.000 0.865 257 T HN 0.305 nan 8.240 nan 0.000 0.435 258 I N 1.621 122.194 120.570 0.006 0.000 2.208 258 I HA -0.171 4.000 4.170 0.001 0.000 0.245 258 I C 2.930 179.053 176.117 0.010 0.000 1.097 258 I CA 1.278 62.581 61.300 0.004 0.000 1.363 258 I CB -1.456 36.551 38.000 0.011 0.000 1.051 258 I HN 0.200 nan 8.210 nan 0.000 0.413 259 A N 0.896 123.727 122.820 0.019 0.000 1.908 259 A HA -0.140 4.181 4.320 0.001 0.000 0.218 259 A C 2.499 180.104 177.584 0.036 0.000 1.181 259 A CA 2.002 54.054 52.037 0.024 0.000 0.627 259 A CB -1.323 17.688 19.000 0.019 0.000 0.818 259 A HN 0.439 nan 8.150 nan 0.000 0.445 260 G N -0.362 108.467 108.800 0.047 0.000 2.402 260 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 260 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 260 G C 1.567 176.530 174.900 0.105 0.000 1.162 260 G CA 0.964 46.132 45.100 0.112 0.000 0.777 260 G HN 0.427 nan 8.290 nan 0.000 0.539 261 L N 0.737 121.974 121.223 0.023 0.000 2.017 261 L HA -0.089 4.252 4.340 0.001 0.000 0.208 261 L C 3.437 180.267 176.870 -0.067 0.000 1.073 261 L CA 1.159 55.963 54.840 -0.060 0.000 0.745 261 L CB -0.478 41.516 42.059 -0.108 0.000 0.894 261 L HN 0.299 nan 8.230 nan 0.000 0.432 262 A N -0.691 122.110 122.820 -0.031 0.000 1.908 262 A HA -0.305 4.016 4.320 0.001 0.000 0.218 262 A C 2.217 179.756 177.584 -0.074 0.000 1.181 262 A CA 1.831 53.843 52.037 -0.041 0.000 0.627 262 A CB -0.998 17.995 19.000 -0.012 0.000 0.818 262 A HN 0.496 nan 8.150 nan 0.000 0.445 263 Y N 0.780 120.969 120.300 -0.186 0.000 2.181 263 Y HA -0.072 4.479 4.550 0.001 0.000 0.288 263 Y C 2.451 178.108 175.900 -0.404 0.000 1.146 263 Y CA 1.539 59.460 58.100 -0.299 0.000 1.164 263 Y CB -0.763 37.476 38.460 -0.369 0.000 0.982 263 Y HN 0.229 nan 8.280 nan 0.000 0.515 264 G N 0.509 109.113 108.800 -0.327 0.000 2.459 264 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 264 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 264 G C 1.705 176.437 174.900 -0.280 0.000 1.183 264 G CA 1.262 46.150 45.100 -0.354 0.000 0.776 264 G HN 0.455 nan 8.290 nan 0.000 0.552 265 L N 0.745 121.844 121.223 -0.207 0.000 2.042 265 L HA -0.134 4.206 4.340 0.001 0.000 0.210 265 L C 3.430 180.180 176.870 -0.201 0.000 1.076 265 L CA 1.119 55.862 54.840 -0.161 0.000 0.749 265 L CB -0.465 41.520 42.059 -0.123 0.000 0.893 265 L HN 0.327 nan 8.230 nan 0.000 0.432 266 A N 0.797 123.463 122.820 -0.257 0.000 1.978 266 A HA -0.207 4.114 4.320 0.001 0.000 0.220 266 A C 2.089 179.493 177.584 -0.301 0.000 1.170 266 A CA 1.852 53.728 52.037 -0.267 0.000 0.636 266 A CB -0.417 18.415 19.000 -0.281 0.000 0.810 266 A HN 0.560 nan 8.150 nan 0.000 0.448 267 K N -1.030 119.131 120.400 -0.399 0.000 2.410 267 K HA 0.097 4.417 4.320 0.001 0.000 0.200 267 K C -0.825 175.661 176.600 -0.190 0.000 1.023 267 K CA 0.389 56.473 56.287 -0.338 0.000 1.149 267 K CB -0.047 32.156 32.500 -0.496 0.000 0.859 267 K HN 0.191 nan 8.250 nan 0.000 0.514 268 D N 1.011 121.322 120.400 -0.147 0.000 2.751 268 D HA -0.179 4.462 4.640 0.001 0.000 0.233 268 D C -0.328 175.957 176.300 -0.025 0.000 1.149 268 D CA 1.168 55.130 54.000 -0.065 0.000 0.682 268 D CB -1.272 39.503 40.800 -0.041 0.000 1.068 268 D HN 0.618 nan 8.370 nan 0.000 0.429 269 A N 0.857 123.653 122.820 -0.040 0.000 2.520 269 A HA 0.365 4.685 4.320 0.001 0.000 0.245 269 A C -1.368 176.251 177.584 0.059 0.000 1.072 269 A CA -0.643 51.413 52.037 0.033 0.000 0.761 269 A CB 0.270 19.323 19.000 0.087 0.000 1.004 269 A HN 0.030 nan 8.150 nan 0.000 0.499 270 P HA 0.111 nan 4.420 nan 0.000 0.270 270 P C 1.064 178.422 177.300 0.096 0.000 1.227 270 P CA 0.531 63.693 63.100 0.104 0.000 0.788 270 P CB 0.494 32.251 31.700 0.096 0.000 0.926 271 A N 1.856 124.768 122.820 0.153 0.000 1.884 271 A HA -0.243 4.078 4.320 0.001 0.000 0.219 271 A C 2.302 179.855 177.584 -0.052 0.000 1.197 271 A CA 2.929 55.058 52.037 0.154 0.000 0.637 271 A CB -1.774 17.392 19.000 0.277 0.000 0.827 271 A HN 0.604 nan 8.150 nan 0.000 0.450 272 A N -0.759 122.045 122.820 -0.026 0.000 1.883 272 A HA -0.233 4.088 4.320 0.001 0.000 0.217 272 A C 2.096 179.640 177.584 -0.066 0.000 1.186 272 A CA 2.012 54.013 52.037 -0.060 0.000 0.624 272 A CB -0.610 18.400 19.000 0.016 0.000 0.822 272 A HN 0.716 nan 8.150 nan 0.000 0.444 273 E N -0.645 119.546 120.200 -0.015 0.000 2.106 273 E HA -0.176 4.174 4.350 0.001 0.000 0.192 273 E C 1.935 178.579 176.600 0.073 0.000 0.984 273 E CA 1.215 57.620 56.400 0.008 0.000 0.806 273 E CB -0.183 29.574 29.700 0.095 0.000 0.750 273 E HN 0.478 nan 8.360 nan 0.000 0.458 274 L N 1.001 122.238 121.223 0.023 0.000 2.017 274 L HA -0.172 4.169 4.340 0.001 0.000 0.208 274 L C 2.163 178.953 176.870 -0.133 0.000 1.073 274 L CA 1.616 56.430 54.840 -0.043 0.000 0.745 274 L CB -0.455 41.438 42.059 -0.277 0.000 0.894 274 L HN 0.201 nan 8.230 nan 0.000 0.432 275 L N -0.663 120.409 121.223 -0.252 0.000 2.083 275 L HA -0.230 4.111 4.340 0.001 0.000 0.209 275 L C 2.604 179.400 176.870 -0.123 0.000 1.083 275 L CA 1.508 56.210 54.840 -0.230 0.000 0.752 275 L CB -0.603 41.306 42.059 -0.249 0.000 0.899 275 L HN 0.288 nan 8.230 nan 0.000 0.433 276 K N -0.785 119.542 120.400 -0.123 0.000 2.057 276 K HA -0.195 4.126 4.320 0.001 0.000 0.207 276 K C 1.941 178.451 176.600 -0.150 0.000 1.049 276 K CA 1.754 57.944 56.287 -0.162 0.000 0.931 276 K CB -0.291 32.065 32.500 -0.240 0.000 0.714 276 K HN 0.247 nan 8.250 nan 0.000 0.440 277 W N 1.724 122.995 121.300 -0.049 0.000 2.335 277 W HA -0.117 4.544 4.660 0.001 0.000 0.311 277 W C 1.610 178.103 176.519 -0.044 0.000 1.213 277 W CA 0.771 58.106 57.345 -0.016 0.000 1.274 277 W CB -0.895 28.591 29.460 0.043 0.000 1.148 277 W HN 0.128 nan 8.180 nan 0.000 0.498 281 A N 1.020 123.870 122.820 0.049 0.000 1.873 281 A HA 0.415 4.736 4.320 0.001 0.000 0.215 281 A C 1.832 179.417 177.584 0.001 0.000 1.186 281 A CA 1.844 53.906 52.037 0.042 0.000 0.616 281 A CB -1.399 17.638 19.000 0.061 0.000 0.823 281 A HN 1.634 nan 8.150 nan 0.000 0.442 285 N N 1.589 120.283 118.700 -0.009 0.000 2.120 285 N HA -0.054 4.687 4.740 0.001 0.000 0.188 285 N C 1.680 177.198 175.510 0.014 0.000 1.024 285 N CA 2.507 55.558 53.050 0.001 0.000 0.852 285 N CB -0.229 38.261 38.487 0.004 0.000 1.003 285 N HN 0.602 nan 8.380 nan 0.000 0.424 286 A N -0.187 122.632 122.820 -0.003 0.000 2.067 286 A HA -0.081 4.240 4.320 0.001 0.000 0.219 286 A C 1.504 179.095 177.584 0.011 0.000 1.158 286 A CA 0.990 53.026 52.037 -0.001 0.000 0.661 286 A CB -0.336 18.651 19.000 -0.022 0.000 0.801 286 A HN 0.554 nan 8.150 nan 0.000 0.452 287 Q N 0.286 120.098 119.800 0.021 0.000 2.244 287 Q HA 0.171 4.512 4.340 0.001 0.000 0.239 287 Q C -0.903 175.127 176.000 0.051 0.000 0.890 287 Q CA 0.121 55.947 55.803 0.039 0.000 0.964 287 Q CB 0.308 29.085 28.738 0.064 0.000 1.076 287 Q HN 0.469 nan 8.270 nan 0.000 0.447 288 E N 0.330 120.564 120.200 0.057 0.000 2.321 288 E HA 0.322 4.672 4.350 0.001 0.000 0.278 288 E C -0.910 175.734 176.600 0.074 0.000 0.902 288 E CA -0.687 55.768 56.400 0.091 0.000 0.758 288 E CB 2.038 31.826 29.700 0.148 0.000 1.213 288 E HN 0.062 nan 8.360 nan 0.000 0.426 292 G N 2.500 111.349 108.800 0.081 0.000 2.323 292 G HA2 -0.198 3.763 3.960 0.001 0.000 0.292 292 G HA3 -0.198 3.763 3.960 0.001 0.000 0.292 292 G C -0.221 174.766 174.900 0.146 0.000 1.040 292 G CA 0.827 45.981 45.100 0.089 0.000 0.942 292 G HN 1.134 nan 8.290 nan 0.000 0.506 293 H N -1.426 117.659 119.070 0.024 0.000 2.947 293 H HA 0.565 5.122 4.556 0.001 0.000 0.354 293 H C -0.659 174.682 175.328 0.021 0.000 1.085 293 H CA -0.084 55.978 56.048 0.024 0.000 1.253 293 H CB 2.376 32.151 29.762 0.022 0.000 1.757 293 H HN 0.748 nan 8.280 nan 0.000 0.523 294 V N 1.853 121.404 119.914 -0.606 0.000 3.040 294 V HA 0.437 4.558 4.120 0.001 0.000 0.312 294 V C -0.751 175.008 176.094 -0.558 0.000 1.115 294 V CA -1.016 61.018 62.300 -0.444 0.000 0.998 294 V CB 2.090 33.806 31.823 -0.178 0.000 1.042 294 V HN 0.814 nan 8.190 nan 0.000 0.433 295 D N 1.891 122.117 120.400 -0.289 0.000 2.233 295 D HA 0.408 5.049 4.640 0.001 0.000 0.240 295 D C 0.607 176.849 176.300 -0.098 0.000 1.074 295 D CA 0.001 53.907 54.000 -0.157 0.000 0.838 295 D CB 2.062 42.821 40.800 -0.068 0.000 1.124 295 D HN 0.502 nan 8.370 nan 0.000 0.475 296 V N 4.116 123.980 119.914 -0.083 0.000 2.490 296 V HA -0.156 3.964 4.120 0.001 0.000 0.250 296 V C 1.646 177.724 176.094 -0.027 0.000 1.061 296 V CA 1.746 64.014 62.300 -0.053 0.000 1.064 296 V CB -0.388 31.397 31.823 -0.064 0.000 0.670 296 V HN 0.586 nan 8.190 nan 0.000 0.461 297 E N 0.336 120.512 120.200 -0.040 0.000 2.106 297 E HA -0.201 4.150 4.350 0.001 0.000 0.192 297 E C 2.035 178.581 176.600 -0.090 0.000 0.984 297 E CA 1.510 57.881 56.400 -0.048 0.000 0.806 297 E CB -0.575 29.100 29.700 -0.042 0.000 0.750 297 E HN 0.701 nan 8.360 nan 0.000 0.458 298 N N 0.575 119.215 118.700 -0.100 0.000 2.331 298 N HA -0.098 4.643 4.740 0.001 0.000 0.180 298 N C 1.693 177.090 175.510 -0.188 0.000 1.019 298 N CA 0.584 53.528 53.050 -0.177 0.000 0.881 298 N CB 0.085 38.510 38.487 -0.103 0.000 0.972 298 N HN -0.085 nan 8.380 nan 0.000 0.435 299 V N 0.997 120.883 119.914 -0.046 0.000 2.261 299 V HA -0.187 3.933 4.120 0.001 0.000 0.246 299 V C 2.242 178.277 176.094 -0.098 0.000 1.047 299 V CA 1.570 63.880 62.300 0.016 0.000 1.015 299 V CB -0.458 31.405 31.823 0.067 0.000 0.642 299 V HN 0.334 nan 8.190 nan 0.000 0.446 300 K N 0.096 120.431 120.400 -0.109 0.000 2.103 300 K HA -0.247 4.074 4.320 0.001 0.000 0.207 300 K C 2.289 178.782 176.600 -0.179 0.000 1.048 300 K CA 1.591 57.779 56.287 -0.164 0.000 0.930 300 K CB -0.240 32.226 32.500 -0.057 0.000 0.716 300 K HN 0.401 nan 8.250 nan 0.000 0.444 301 K N 0.649 120.935 120.400 -0.192 0.000 2.026 301 K HA -0.192 4.129 4.320 0.001 0.000 0.208 301 K C 1.857 178.334 176.600 -0.204 0.000 1.048 301 K CA 1.458 57.612 56.287 -0.222 0.000 0.929 301 K CB -0.092 32.225 32.500 -0.305 0.000 0.713 301 K HN 0.252 nan 8.250 nan 0.000 0.439 302 H N 0.885 119.889 119.070 -0.111 0.000 2.456 302 H HA -0.010 4.546 4.556 0.001 0.000 0.296 302 H C 1.167 176.404 175.328 -0.151 0.000 1.079 302 H CA 0.718 56.699 56.048 -0.111 0.000 1.322 302 H CB -0.364 29.338 29.762 -0.099 0.000 1.388 302 H HN 0.133 nan 8.280 nan 0.000 0.538 306 I N 1.779 122.330 120.570 -0.033 0.000 2.359 306 I HA 0.237 4.408 4.170 0.001 0.000 0.294 306 I C -0.266 175.834 176.117 -0.027 0.000 0.987 306 I CA -0.413 60.865 61.300 -0.037 0.000 1.225 306 I CB 1.197 39.160 38.000 -0.061 0.000 1.366 306 I HN -0.212 nan 8.210 nan 0.000 0.466 307 Q N 5.228 125.022 119.800 -0.010 0.000 2.307 307 Q HA 0.502 4.843 4.340 0.001 0.000 0.262 307 Q C -0.998 175.016 176.000 0.024 0.000 0.961 307 Q CA -0.500 55.307 55.803 0.006 0.000 0.882 307 Q CB 2.134 30.880 28.738 0.014 0.000 1.264 307 Q HN 0.376 nan 8.270 nan 0.000 0.446 308 V N 3.319 123.257 119.914 0.039 0.000 2.370 308 V HA 0.427 4.548 4.120 0.001 0.000 0.279 308 V C -0.539 175.641 176.094 0.142 0.000 1.029 308 V CA -0.735 61.617 62.300 0.086 0.000 0.870 308 V CB 1.457 33.315 31.823 0.057 0.000 0.984 308 V HN 0.547 nan 8.190 nan 0.000 0.451 309 V N 4.847 124.868 119.914 0.178 0.000 2.378 309 V HA 0.336 4.457 4.120 0.001 0.000 0.288 309 V C 0.182 176.384 176.094 0.181 0.000 1.016 309 V CA -0.775 61.613 62.300 0.148 0.000 0.840 309 V CB 1.609 33.486 31.823 0.090 0.000 0.994 309 V HN 0.898 nan 8.190 nan 0.000 0.431 310 E N 4.757 125.029 120.200 0.120 0.000 2.324 310 E HA 0.327 4.678 4.350 0.001 0.000 0.271 310 E C -0.672 175.911 176.600 -0.029 0.000 1.028 310 E CA -0.000 56.377 56.400 -0.039 0.000 0.890 310 E CB 1.180 30.843 29.700 -0.062 0.000 1.004 310 E HN 0.526 nan 8.360 nan 0.000 0.431 311 I N 2.642 123.182 120.570 -0.051 0.000 2.385 311 I HA 0.252 4.422 4.170 0.001 0.000 0.294 311 I C 0.754 176.849 176.117 -0.036 0.000 0.988 311 I CA -0.648 60.638 61.300 -0.024 0.000 1.265 311 I CB 1.438 39.434 38.000 -0.007 0.000 1.388 311 I HN 0.567 nan 8.210 nan 0.000 0.480 312 A N 0.000 122.797 122.820 -0.039 0.000 2.254 312 A HA 0.000 4.321 4.320 0.001 0.000 0.244 312 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 312 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486