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 2f02_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 EIAK 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 58.137 58.200 -0.105 0.000 1.107 0 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 1 L N 2.278 123.450 121.223 -0.084 0.000 2.331 1 L HA 0.672 5.013 4.340 0.002 0.000 0.278 1 L C -0.909 175.914 176.870 -0.077 0.000 1.106 1 L CA -0.203 54.593 54.840 -0.072 0.000 0.824 1 L CB 0.213 42.229 42.059 -0.072 0.000 1.142 1 L HN 0.731 nan 8.230 nan 0.000 0.443 2 I N 5.614 126.149 120.570 -0.058 0.000 2.362 2 I HA 0.343 4.514 4.170 0.002 0.000 0.289 2 I C -0.660 175.432 176.117 -0.041 0.000 0.994 2 I CA -0.714 60.556 61.300 -0.050 0.000 1.158 2 I CB 1.715 39.698 38.000 -0.030 0.000 1.315 2 I HN 0.239 nan 8.210 nan 0.000 0.451 3 V N 4.932 124.816 119.914 -0.050 0.000 2.394 3 V HA 0.366 4.487 4.120 0.002 0.000 0.282 3 V C 0.410 176.507 176.094 0.004 0.000 1.031 3 V CA -0.492 61.781 62.300 -0.045 0.000 0.881 3 V CB 1.636 33.400 31.823 -0.098 0.000 0.982 3 V HN 0.845 nan 8.190 nan 0.000 0.451 4 T N 2.513 117.073 114.554 0.010 0.000 2.867 4 T HA 0.731 5.082 4.350 0.002 0.000 0.282 4 T C -0.619 174.114 174.700 0.056 0.000 1.000 4 T CA -0.666 61.457 62.100 0.038 0.000 1.042 4 T CB 1.603 70.494 68.868 0.039 0.000 0.973 4 T HN 0.285 nan 8.240 nan 0.000 0.465 5 V N 3.580 123.553 119.914 0.098 0.000 2.417 5 V HA 0.627 4.748 4.120 0.002 0.000 0.291 5 V C 0.281 176.447 176.094 0.120 0.000 1.024 5 V CA -0.538 61.848 62.300 0.142 0.000 0.861 5 V CB 1.381 33.335 31.823 0.219 0.000 0.985 5 V HN 1.211 nan 8.190 nan 0.000 0.436 9 P HA 0.425 nan 4.420 nan 0.000 0.279 9 P C -0.572 176.739 177.300 0.018 0.000 1.282 9 P CA -0.252 62.874 63.100 0.044 0.000 0.788 9 P CB 1.392 33.108 31.700 0.027 0.000 1.139 10 S N -1.200 114.513 115.700 0.022 0.000 2.565 10 S HA 0.498 4.969 4.470 0.002 0.000 0.269 10 S C -0.976 173.653 174.600 0.049 0.000 1.153 10 S CA -0.785 57.429 58.200 0.024 0.000 0.835 10 S CB 0.576 63.788 63.200 0.020 0.000 1.122 10 S HN 0.267 nan 8.310 nan 0.000 0.462 11 I N 3.168 123.773 120.570 0.059 0.000 2.301 11 I HA 0.244 4.415 4.170 0.002 0.000 0.292 11 I C -0.672 175.460 176.117 0.024 0.000 1.046 11 I CA -0.430 60.914 61.300 0.073 0.000 1.282 11 I CB 0.729 38.757 38.000 0.046 0.000 1.409 11 I HN 0.487 nan 8.210 nan 0.000 0.484 12 D N 7.950 128.366 120.400 0.026 0.000 2.336 12 D HA 0.358 4.999 4.640 0.002 0.000 0.249 12 D C -0.004 176.264 176.300 -0.053 0.000 1.213 12 D CA 0.123 54.119 54.000 -0.006 0.000 0.870 12 D CB 0.915 41.720 40.800 0.008 0.000 1.076 12 D HN 0.291 nan 8.370 nan 0.000 0.483 13 I N 1.395 121.901 120.570 -0.106 0.000 2.336 13 I HA 0.198 4.369 4.170 0.002 0.000 0.292 13 I C 0.382 176.315 176.117 -0.307 0.000 0.991 13 I CA -0.534 60.616 61.300 -0.249 0.000 1.227 13 I CB 1.493 39.310 38.000 -0.305 0.000 1.366 13 I HN 0.115 nan 8.210 nan 0.000 0.466 14 S N 6.420 121.910 115.700 -0.351 0.000 2.596 14 S HA 0.539 5.010 4.470 0.002 0.000 0.318 14 S C -1.091 173.334 174.600 -0.293 0.000 1.097 14 S CA -0.389 57.672 58.200 -0.231 0.000 1.080 14 S CB 0.386 63.529 63.200 -0.095 0.000 0.991 14 S HN 0.371 nan 8.310 nan 0.000 0.471 15 Y N 3.740 124.051 120.300 0.020 0.000 2.341 15 Y HA 0.549 5.100 4.550 0.002 0.000 0.337 15 Y C -0.227 175.687 175.900 0.023 0.000 1.014 15 Y CA -0.986 57.123 58.100 0.014 0.000 1.111 15 Y CB 1.265 39.728 38.460 0.006 0.000 1.194 15 Y HN 0.445 nan 8.280 nan 0.000 0.462 16 L N 4.745 126.073 121.223 0.174 0.000 2.265 16 L HA 0.403 4.744 4.340 0.002 0.000 0.289 16 L C -1.119 175.801 176.870 0.083 0.000 1.033 16 L CA -0.139 54.764 54.840 0.106 0.000 0.814 16 L CB 0.647 42.744 42.059 0.063 0.000 1.203 16 L HN 0.475 nan 8.230 nan 0.000 0.423 17 L N 2.629 123.894 121.223 0.069 0.000 2.341 17 L HA 0.467 4.808 4.340 0.002 0.000 0.267 17 L C 0.915 177.772 176.870 -0.023 0.000 1.009 17 L CA -0.136 54.716 54.840 0.020 0.000 0.819 17 L CB 1.666 43.725 42.059 0.002 0.000 1.323 17 L HN 0.460 nan 8.230 nan 0.000 0.425 18 D N -0.235 120.104 120.400 -0.101 0.000 2.103 18 D HA -0.011 4.630 4.640 0.002 0.000 0.199 18 D C 0.085 176.050 176.300 -0.559 0.000 0.978 18 D CA 1.522 55.335 54.000 -0.311 0.000 0.829 18 D CB 0.258 40.874 40.800 -0.307 0.000 0.981 18 D HN 0.368 nan 8.370 nan 0.000 0.464 19 H N -0.800 118.297 119.070 0.045 0.000 2.974 19 H HA 0.265 4.822 4.556 0.002 0.000 0.366 19 H C -1.015 174.295 175.328 -0.030 0.000 1.155 19 H CA -0.867 55.209 56.048 0.046 0.000 1.186 19 H CB 1.932 31.712 29.762 0.030 0.000 1.799 19 H HN -0.091 nan 8.280 nan 0.000 0.541 20 L N 3.210 124.445 121.223 0.020 0.000 2.302 20 L HA 0.234 4.575 4.340 0.002 0.000 0.285 20 L C -0.061 176.775 176.870 -0.056 0.000 1.090 20 L CA -0.166 54.575 54.840 -0.165 0.000 0.866 20 L CB -0.219 41.509 42.059 -0.552 0.000 1.244 20 L HN 0.367 nan 8.230 nan 0.000 0.435 21 K N 6.021 126.401 120.400 -0.033 0.000 2.316 21 K HA 0.348 4.669 4.320 0.002 0.000 0.289 21 K C -0.559 176.016 176.600 -0.041 0.000 1.070 21 K CA -0.351 55.921 56.287 -0.024 0.000 0.928 21 K CB 0.788 33.279 32.500 -0.014 0.000 1.039 21 K HN 0.563 nan 8.250 nan 0.000 0.480 22 L N 1.964 123.167 121.223 -0.033 0.000 2.453 22 L HA 0.056 4.397 4.340 0.002 0.000 0.261 22 L C 0.695 177.548 176.870 -0.028 0.000 1.179 22 L CA -0.111 54.710 54.840 -0.033 0.000 0.813 22 L CB 0.253 42.299 42.059 -0.021 0.000 1.110 22 L HN 0.757 nan 8.230 nan 0.000 0.466 23 D N 0.152 120.535 120.400 -0.028 0.000 2.701 23 D HA -0.205 4.436 4.640 0.002 0.000 0.235 23 D C -0.345 175.939 176.300 -0.027 0.000 1.155 23 D CA 1.403 55.389 54.000 -0.025 0.000 0.649 23 D CB -0.322 40.467 40.800 -0.019 0.000 1.050 23 D HN 0.743 nan 8.370 nan 0.000 0.425 24 T N -2.459 112.074 114.554 -0.034 0.000 2.693 24 T HA 0.478 4.829 4.350 0.002 0.000 0.304 24 T C -1.128 173.546 174.700 -0.044 0.000 1.471 24 T CA -0.217 61.863 62.100 -0.033 0.000 0.993 24 T CB 1.054 69.906 68.868 -0.028 0.000 1.554 24 T HN -0.055 nan 8.240 nan 0.000 0.496 25 V N 3.672 123.561 119.914 -0.042 0.000 2.583 25 V HA 0.435 4.556 4.120 0.002 0.000 0.287 25 V C 0.221 176.281 176.094 -0.056 0.000 1.051 25 V CA -0.437 61.832 62.300 -0.052 0.000 1.010 25 V CB 1.020 32.817 31.823 -0.043 0.000 0.988 25 V HN 0.706 nan 8.190 nan 0.000 0.478 26 N N 5.069 123.720 118.700 -0.081 0.000 2.407 26 N HA 0.493 5.234 4.740 0.002 0.000 0.277 26 N C -0.817 174.634 175.510 -0.097 0.000 0.995 26 N CA -0.711 52.288 53.050 -0.085 0.000 0.903 26 N CB 2.329 40.748 38.487 -0.114 0.000 1.218 26 N HN 0.557 nan 8.380 nan 0.000 0.487 27 R N 0.643 121.105 120.500 -0.064 0.000 2.514 27 R HA 0.563 4.904 4.340 0.002 0.000 0.301 27 R C -0.416 175.862 176.300 -0.036 0.000 0.962 27 R CA -0.578 55.490 56.100 -0.054 0.000 0.882 27 R CB 2.119 32.399 30.300 -0.032 0.000 1.143 27 R HN 0.347 nan 8.270 nan 0.000 0.452 28 T N -0.399 114.141 114.554 -0.024 0.000 2.932 28 T HA 0.156 4.507 4.350 0.002 0.000 0.318 28 T C 0.335 175.061 174.700 0.042 0.000 1.265 28 T CA -0.609 61.501 62.100 0.015 0.000 1.036 28 T CB 1.417 70.308 68.868 0.039 0.000 1.209 28 T HN 0.605 nan 8.240 nan 0.000 0.484 29 S N 2.615 118.339 115.700 0.041 0.000 2.556 29 S HA 0.177 4.648 4.470 0.002 0.000 0.216 29 S C 0.472 175.104 174.600 0.054 0.000 0.970 29 S CA -0.299 57.927 58.200 0.043 0.000 0.912 29 S CB 0.135 63.350 63.200 0.026 0.000 0.790 29 S HN 0.675 nan 8.310 nan 0.000 0.504 30 Q N 2.198 122.039 119.800 0.068 0.000 2.681 30 Q HA 0.422 4.763 4.340 0.002 0.000 0.222 30 Q C -1.144 174.910 176.000 0.090 0.000 1.258 30 Q CA -0.019 55.823 55.803 0.065 0.000 1.014 30 Q CB 0.948 29.720 28.738 0.056 0.000 1.384 30 Q HN 0.279 nan 8.270 nan 0.000 0.570 31 V N 1.452 121.401 119.914 0.057 0.000 2.638 31 V HA 0.525 4.646 4.120 0.002 0.000 0.306 31 V C 0.109 176.175 176.094 -0.048 0.000 1.052 31 V CA -0.767 61.532 62.300 -0.003 0.000 0.885 31 V CB 2.070 33.925 31.823 0.053 0.000 0.999 31 V HN 0.644 nan 8.190 nan 0.000 0.424 32 T N 1.262 115.753 114.554 -0.104 0.000 2.893 32 T HA 0.738 5.089 4.350 0.002 0.000 0.291 32 T C -0.940 173.706 174.700 -0.090 0.000 1.028 32 T CA -0.928 61.133 62.100 -0.064 0.000 0.995 32 T CB 2.162 71.006 68.868 -0.039 0.000 1.051 32 T HN 0.573 nan 8.240 nan 0.000 0.470 33 K N 2.124 122.515 120.400 -0.015 0.000 2.613 33 K HA 0.573 4.894 4.320 0.002 0.000 0.248 33 K C -1.165 175.530 176.600 0.159 0.000 0.959 33 K CA -0.713 55.586 56.287 0.019 0.000 0.855 33 K CB 2.288 34.763 32.500 -0.042 0.000 1.143 33 K HN 0.747 nan 8.250 nan 0.000 0.437 34 T N 2.751 117.379 114.554 0.123 0.000 2.900 34 T HA 0.382 4.733 4.350 0.002 0.000 0.295 34 T C -2.802 171.969 174.700 0.117 0.000 1.044 34 T CA -1.861 60.305 62.100 0.109 0.000 0.995 34 T CB 1.941 70.832 68.868 0.039 0.000 1.072 34 T HN 0.200 nan 8.240 nan 0.000 0.473 35 P HA 0.353 nan 4.420 nan 0.000 0.263 35 P C -0.161 177.167 177.300 0.048 0.000 1.195 35 P CA 0.221 63.354 63.100 0.055 0.000 0.762 35 P CB 0.347 32.044 31.700 -0.004 0.000 0.799 36 G N 1.050 109.879 108.800 0.049 0.000 2.818 36 G HA2 0.760 4.721 3.960 0.002 0.000 0.286 36 G HA3 0.760 4.721 3.960 0.002 0.000 0.286 36 G C -0.594 174.336 174.900 0.051 0.000 1.364 36 G CA -0.662 44.466 45.100 0.046 0.000 0.938 36 G HN 0.744 nan 8.290 nan 0.000 0.490 37 G N -1.085 107.745 108.800 0.051 0.000 2.674 37 G HA2 -0.061 3.900 3.960 0.002 0.000 0.686 37 G HA3 -0.061 3.900 3.960 0.002 0.000 0.686 37 G C 0.451 175.390 174.900 0.065 0.000 1.195 37 G CA 0.206 45.342 45.100 0.059 0.000 0.776 37 G HN 0.756 nan 8.290 nan 0.000 0.654 38 K N 0.591 121.029 120.400 0.063 0.000 2.044 38 K HA -0.110 4.211 4.320 0.002 0.000 0.210 38 K C 2.751 179.390 176.600 0.065 0.000 1.049 38 K CA 2.024 58.346 56.287 0.058 0.000 0.927 38 K CB -0.210 32.322 32.500 0.054 0.000 0.713 38 K HN 0.773 nan 8.250 nan 0.000 0.443 39 G N 0.769 109.617 108.800 0.080 0.000 2.471 39 G HA2 -0.167 3.794 3.960 0.002 0.000 0.219 39 G HA3 -0.167 3.794 3.960 0.002 0.000 0.219 39 G C 1.394 176.357 174.900 0.106 0.000 1.125 39 G CA 0.346 45.499 45.100 0.089 0.000 0.775 39 G HN 0.095 nan 8.290 nan 0.000 0.548 40 L N 0.193 121.485 121.223 0.114 0.000 2.179 40 L HA 0.020 4.361 4.340 0.002 0.000 0.208 40 L C 2.560 179.478 176.870 0.080 0.000 1.096 40 L CA 0.295 55.201 54.840 0.111 0.000 0.779 40 L CB -0.307 41.814 42.059 0.104 0.000 0.922 40 L HN 0.086 nan 8.230 nan 0.000 0.443 41 N N 0.095 118.836 118.700 0.069 0.000 2.069 41 N HA -0.161 4.580 4.740 0.002 0.000 0.191 41 N C 1.905 177.451 175.510 0.060 0.000 1.031 41 N CA 1.298 54.385 53.050 0.062 0.000 0.852 41 N CB -0.621 37.898 38.487 0.053 0.000 1.018 41 N HN 0.066 nan 8.380 nan 0.000 0.423 42 V N 1.186 121.134 119.914 0.057 0.000 2.287 42 V HA -0.251 3.870 4.120 0.002 0.000 0.248 42 V C 2.239 178.367 176.094 0.056 0.000 1.053 42 V CA 2.044 64.373 62.300 0.049 0.000 1.027 42 V CB -1.140 30.710 31.823 0.044 0.000 0.646 42 V HN 0.368 nan 8.190 nan 0.000 0.447 43 T N -0.104 114.490 114.554 0.068 0.000 2.684 43 T HA -0.200 4.151 4.350 0.002 0.000 0.267 43 T C 2.037 176.786 174.700 0.082 0.000 1.036 43 T CA 1.530 63.673 62.100 0.072 0.000 1.148 43 T CB -0.270 68.647 68.868 0.081 0.000 0.863 43 T HN 0.426 nan 8.240 nan 0.000 0.436 44 R N 0.482 121.029 120.500 0.079 0.000 2.092 44 R HA -0.003 4.338 4.340 0.002 0.000 0.231 44 R C 2.535 178.907 176.300 0.120 0.000 1.119 44 R CA 0.938 57.097 56.100 0.098 0.000 0.970 44 R CB -0.888 29.462 30.300 0.083 0.000 0.864 44 R HN 0.304 nan 8.270 nan 0.000 0.440 45 V N 1.735 121.696 119.914 0.080 0.000 2.358 45 V HA -0.205 3.916 4.120 0.002 0.000 0.246 45 V C 2.393 178.492 176.094 0.008 0.000 1.047 45 V CA 1.560 63.885 62.300 0.040 0.000 1.035 45 V CB -0.428 31.408 31.823 0.022 0.000 0.658 45 V HN 0.225 nan 8.190 nan 0.000 0.452 46 I N -0.449 120.137 120.570 0.027 0.000 2.208 46 I HA -0.324 3.847 4.170 0.002 0.000 0.245 46 I C 2.557 178.690 176.117 0.028 0.000 1.097 46 I CA 2.038 63.347 61.300 0.014 0.000 1.363 46 I CB -0.652 37.380 38.000 0.054 0.000 1.051 46 I HN 0.454 nan 8.210 nan 0.000 0.413 47 H N 1.079 120.140 119.070 -0.015 0.000 2.321 47 H HA -0.186 4.371 4.556 0.002 0.000 0.300 47 H C 1.680 176.993 175.328 -0.024 0.000 1.087 47 H CA 1.908 57.951 56.048 -0.008 0.000 1.319 47 H CB 0.125 29.894 29.762 0.012 0.000 1.379 47 H HN 0.292 nan 8.280 nan 0.000 0.501 48 D N 0.718 121.123 120.400 0.008 0.000 2.149 48 D HA -0.129 4.512 4.640 0.002 0.000 0.198 48 D C 2.451 178.665 176.300 -0.143 0.000 0.990 48 D CA 0.586 54.556 54.000 -0.050 0.000 0.839 48 D CB -0.263 40.546 40.800 0.014 0.000 0.948 48 D HN 0.396 nan 8.370 nan 0.000 0.460 49 L N -0.727 120.371 121.223 -0.209 0.000 2.291 49 L HA 0.038 4.379 4.340 0.002 0.000 0.214 49 L C 1.651 178.287 176.870 -0.391 0.000 1.120 49 L CA 0.895 55.493 54.840 -0.404 0.000 0.799 49 L CB -0.142 41.476 42.059 -0.735 0.000 0.925 49 L HN 0.209 nan 8.230 nan 0.000 0.446 50 G N -0.758 107.904 108.800 -0.231 0.000 2.163 50 G HA2 -0.177 3.784 3.960 0.002 0.000 0.213 50 G HA3 -0.177 3.784 3.960 0.002 0.000 0.213 50 G C 0.499 175.413 174.900 0.023 0.000 0.991 50 G CA -0.321 44.711 45.100 -0.113 0.000 0.653 50 G HN 0.503 nan 8.290 nan 0.000 0.518 51 G N -0.377 108.463 108.800 0.067 0.000 2.606 51 G HA2 0.442 4.403 3.960 0.002 0.000 0.252 51 G HA3 0.442 4.403 3.960 0.002 0.000 0.252 51 G C -0.454 174.483 174.900 0.062 0.000 1.206 51 G CA 0.405 45.597 45.100 0.153 0.000 0.861 51 G HN 0.288 nan 8.290 nan 0.000 0.561 52 D N -0.462 119.957 120.400 0.031 0.000 2.396 52 D HA 0.373 5.014 4.640 0.002 0.000 0.225 52 D C -0.538 175.774 176.300 0.019 0.000 1.121 52 D CA -0.112 53.899 54.000 0.018 0.000 0.853 52 D CB 1.143 41.932 40.800 -0.017 0.000 1.043 52 D HN 0.146 nan 8.370 nan 0.000 0.500 53 V N 5.191 125.133 119.914 0.048 0.000 2.823 53 V HA 0.635 4.756 4.120 0.002 0.000 0.312 53 V C -1.073 175.033 176.094 0.020 0.000 1.072 53 V CA -0.912 61.409 62.300 0.035 0.000 0.937 53 V CB 2.053 33.915 31.823 0.064 0.000 1.013 53 V HN 0.584 nan 8.190 nan 0.000 0.430 54 I N 4.722 125.288 120.570 -0.008 0.000 2.569 54 I HA 0.816 4.987 4.170 0.002 0.000 0.290 54 I C -0.152 175.938 176.117 -0.046 0.000 1.088 54 I CA -0.552 60.734 61.300 -0.023 0.000 1.047 54 I CB 1.804 39.779 38.000 -0.042 0.000 1.237 54 I HN 0.810 nan 8.210 nan 0.000 0.421 55 A N 5.145 127.937 122.820 -0.047 0.000 2.301 55 A HA 0.726 5.047 4.320 0.002 0.000 0.298 55 A C -0.288 176.998 177.584 -0.496 0.000 1.185 55 A CA -0.212 51.750 52.037 -0.125 0.000 0.830 55 A CB 1.269 20.330 19.000 0.102 0.000 1.112 55 A HN 0.716 nan 8.150 nan 0.000 0.508 56 T N 0.402 114.582 114.554 -0.624 0.000 2.804 56 T HA 0.851 5.202 4.350 0.002 0.000 0.290 56 T C 0.150 174.429 174.700 -0.702 0.000 1.099 56 T CA 0.586 62.189 62.100 -0.829 0.000 1.011 56 T CB 1.542 70.316 68.868 -0.157 0.000 1.291 56 T HN 2.338 nan 8.240 nan 0.000 0.523 57 G N -0.097 108.600 108.800 -0.172 0.000 2.291 57 G HA2 0.359 4.320 3.960 0.002 0.000 0.249 57 G HA3 0.359 4.320 3.960 0.002 0.000 0.249 57 G C -1.280 173.806 174.900 0.310 0.000 1.340 57 G CA 0.060 45.221 45.100 0.101 0.000 1.017 57 G HN 1.675 nan 8.290 nan 0.000 0.470 58 V N -1.596 118.498 119.914 0.301 0.000 2.656 58 V HA 0.908 5.029 4.120 0.002 0.000 0.307 58 V C -0.289 175.910 176.094 0.175 0.000 1.051 58 V CA -0.958 61.480 62.300 0.230 0.000 0.893 58 V CB 1.431 33.261 31.823 0.012 0.000 0.999 58 V HN 0.893 nan 8.190 nan 0.000 0.426 59 L N 3.906 125.192 121.223 0.106 0.000 2.386 59 L HA 0.940 5.281 4.340 0.002 0.000 0.271 59 L C 0.401 177.263 176.870 -0.013 0.000 0.993 59 L CA -0.469 54.348 54.840 -0.039 0.000 0.819 59 L CB 2.340 44.292 42.059 -0.178 0.000 1.294 59 L HN 0.981 nan 8.230 nan 0.000 0.414 60 G N 0.736 109.523 108.800 -0.022 0.000 2.643 60 G HA2 0.607 4.569 3.960 0.002 0.000 0.305 60 G HA3 0.607 4.569 3.960 0.002 0.000 0.305 60 G C -0.086 174.802 174.900 -0.020 0.000 1.387 60 G CA 0.053 45.139 45.100 -0.024 0.000 0.982 60 G HN 0.953 nan 8.290 nan 0.000 0.501 61 G N 0.915 109.665 108.800 -0.083 0.000 2.562 61 G HA2 -0.219 3.742 3.960 0.002 0.000 0.250 61 G HA3 -0.219 3.742 3.960 0.002 0.000 0.250 61 G C 0.694 175.483 174.900 -0.186 0.000 1.269 61 G CA 0.486 45.491 45.100 -0.157 0.000 0.919 61 G HN 0.760 nan 8.290 nan 0.000 0.574 62 F N -0.081 119.920 119.950 0.085 0.000 2.293 62 F HA 0.137 4.665 4.527 0.002 0.000 0.297 62 F C 2.674 178.477 175.800 0.006 0.000 1.089 62 F CA 2.037 60.054 58.000 0.029 0.000 1.377 62 F CB -0.512 38.476 39.000 -0.020 0.000 1.051 62 F HN 0.507 nan 8.300 nan 0.000 0.511 63 H N -0.600 118.569 119.070 0.166 0.000 2.353 63 H HA -0.050 4.507 4.556 0.002 0.000 0.300 63 H C 2.536 177.923 175.328 0.099 0.000 1.090 63 H CA 1.395 57.501 56.048 0.096 0.000 1.327 63 H CB -0.942 28.839 29.762 0.031 0.000 1.383 63 H HN 0.250 nan 8.280 nan 0.000 0.508 64 G N 0.159 109.047 108.800 0.147 0.000 2.440 64 G HA2 -0.277 3.685 3.960 0.002 0.000 0.218 64 G HA3 -0.277 3.685 3.960 0.002 0.000 0.218 64 G C 1.916 176.817 174.900 0.003 0.000 1.154 64 G CA 0.977 46.091 45.100 0.024 0.000 0.767 64 G HN 0.541 nan 8.290 nan 0.000 0.552 65 A N 0.216 123.054 122.820 0.030 0.000 1.969 65 A HA 0.109 4.430 4.320 0.002 0.000 0.218 65 A C 2.127 179.749 177.584 0.063 0.000 1.169 65 A CA 1.462 53.513 52.037 0.024 0.000 0.635 65 A CB -0.487 18.528 19.000 0.025 0.000 0.810 65 A HN 0.420 nan 8.150 nan 0.000 0.445 66 F N 0.778 120.713 119.950 -0.025 0.000 2.075 66 F HA -0.177 4.350 4.527 0.002 0.000 0.297 66 F C 1.951 177.719 175.800 -0.054 0.000 1.113 66 F CA 1.898 59.876 58.000 -0.037 0.000 1.218 66 F CB -0.237 38.732 39.000 -0.053 0.000 0.984 66 F HN 0.183 nan 8.300 nan 0.000 0.472 67 I N 0.399 120.998 120.570 0.048 0.000 2.163 67 I HA -0.340 3.831 4.170 0.002 0.000 0.243 67 I C 2.721 178.716 176.117 -0.203 0.000 1.085 67 I CA 1.316 62.553 61.300 -0.104 0.000 1.347 67 I CB -1.011 36.941 38.000 -0.080 0.000 1.044 67 I HN 0.277 nan 8.210 nan 0.000 0.408 68 A N 0.526 123.243 122.820 -0.172 0.000 1.902 68 A HA -0.272 4.049 4.320 0.002 0.000 0.217 68 A C 2.184 179.691 177.584 -0.129 0.000 1.181 68 A CA 2.110 54.064 52.037 -0.137 0.000 0.623 68 A CB -0.978 17.970 19.000 -0.087 0.000 0.818 68 A HN 0.548 nan 8.150 nan 0.000 0.443 69 N N -0.800 117.803 118.700 -0.162 0.000 2.142 69 N HA -0.164 4.577 4.740 0.002 0.000 0.186 69 N C 1.520 176.893 175.510 -0.227 0.000 1.023 69 N CA 1.288 54.235 53.050 -0.171 0.000 0.852 69 N CB -0.083 38.306 38.487 -0.164 0.000 0.998 69 N HN 0.403 nan 8.380 nan 0.000 0.424 70 E N 1.219 121.207 120.200 -0.353 0.000 2.077 70 E HA -0.121 4.230 4.350 0.002 0.000 0.193 70 E C 2.274 178.759 176.600 -0.192 0.000 0.989 70 E CA 0.464 56.667 56.400 -0.329 0.000 0.800 70 E CB -0.402 29.029 29.700 -0.449 0.000 0.746 70 E HN 0.456 nan 8.360 nan 0.000 0.452 71 L N 0.841 121.968 121.223 -0.160 0.000 2.042 71 L HA -0.212 4.129 4.340 0.002 0.000 0.210 71 L C 2.688 179.499 176.870 -0.099 0.000 1.076 71 L CA 1.492 56.267 54.840 -0.108 0.000 0.749 71 L CB -0.432 41.592 42.059 -0.058 0.000 0.893 71 L HN 0.104 nan 8.230 nan 0.000 0.432 72 K N 0.744 121.091 120.400 -0.087 0.000 2.057 72 K HA -0.224 4.097 4.320 0.002 0.000 0.207 72 K C 2.106 178.667 176.600 -0.065 0.000 1.049 72 K CA 1.558 57.806 56.287 -0.064 0.000 0.931 72 K CB 0.037 32.505 32.500 -0.053 0.000 0.714 72 K HN 0.112 nan 8.250 nan 0.000 0.440 73 K N -0.142 120.208 120.400 -0.083 0.000 2.147 73 K HA -0.070 4.251 4.320 0.002 0.000 0.205 73 K C 1.843 178.411 176.600 -0.054 0.000 1.049 73 K CA 1.275 57.521 56.287 -0.069 0.000 0.936 73 K CB -0.054 32.393 32.500 -0.087 0.000 0.722 73 K HN 0.258 nan 8.250 nan 0.000 0.446 74 A N 0.977 123.754 122.820 -0.072 0.000 2.238 74 A HA -0.026 4.295 4.320 0.002 0.000 0.208 74 A C -0.114 177.436 177.584 -0.057 0.000 1.177 74 A CA 0.184 52.186 52.037 -0.058 0.000 0.804 74 A CB -0.183 18.764 19.000 -0.089 0.000 0.823 74 A HN 0.418 nan 8.150 nan 0.000 0.482 75 N N -1.008 117.655 118.700 -0.062 0.000 2.780 75 N HA -0.138 4.603 4.740 0.002 0.000 0.248 75 N C -0.631 174.796 175.510 -0.140 0.000 1.102 75 N CA 0.985 54.016 53.050 -0.031 0.000 0.697 75 N CB -1.511 37.019 38.487 0.071 0.000 1.028 75 N HN 0.587 nan 8.380 nan 0.000 0.554 76 I N 1.354 121.773 120.570 -0.251 0.000 2.312 76 I HA 0.251 4.422 4.170 0.002 0.000 0.290 76 I C -1.897 174.158 176.117 -0.103 0.000 1.008 76 I CA -1.758 59.343 61.300 -0.330 0.000 1.226 76 I CB 1.214 39.003 38.000 -0.351 0.000 1.371 76 I HN -0.244 nan 8.210 nan 0.000 0.468 77 P HA 0.045 nan 4.420 nan 0.000 0.267 77 P C -1.286 176.027 177.300 0.021 0.000 1.200 77 P CA -0.113 62.987 63.100 -0.000 0.000 0.772 77 P CB 0.393 32.099 31.700 0.009 0.000 0.855 78 Q N 0.936 120.764 119.800 0.046 0.000 2.377 78 Q HA 0.792 5.133 4.340 0.002 0.000 0.279 78 Q C -1.717 174.330 176.000 0.079 0.000 1.049 78 Q CA -1.335 54.530 55.803 0.104 0.000 0.825 78 Q CB 2.075 30.953 28.738 0.233 0.000 1.401 78 Q HN 0.302 nan 8.270 nan 0.000 0.404 79 A N 2.155 124.998 122.820 0.038 0.000 3.448 79 A HA 0.460 4.781 4.320 0.002 0.000 0.232 79 A C -1.480 176.121 177.584 0.028 0.000 1.018 79 A CA -0.473 51.583 52.037 0.032 0.000 0.996 79 A CB -0.002 18.982 19.000 -0.026 0.000 1.283 79 A HN 0.553 nan 8.150 nan 0.000 0.586 80 F N 0.801 120.805 119.950 0.090 0.000 2.418 80 F HA 0.377 4.904 4.527 0.001 0.000 0.341 80 F C 1.339 177.219 175.800 0.133 0.000 1.120 80 F CA 0.898 58.978 58.000 0.133 0.000 1.232 80 F CB 1.158 40.213 39.000 0.092 0.000 1.175 80 F HN 0.219 nan 8.300 nan 0.000 0.569 81 T N 2.333 117.111 114.554 0.374 0.000 2.889 81 T HA 0.208 4.559 4.350 0.002 0.000 0.291 81 T C -0.142 174.687 174.700 0.215 0.000 0.995 81 T CA -0.595 61.673 62.100 0.280 0.000 1.092 81 T CB 0.594 69.679 68.868 0.362 0.000 0.954 81 T HN 0.488 nan 8.240 nan 0.000 0.506 82 S N 2.951 118.732 115.700 0.135 0.000 2.545 82 S HA 0.543 5.014 4.470 0.002 0.000 0.275 82 S C 0.297 174.931 174.600 0.056 0.000 1.299 82 S CA -0.774 57.472 58.200 0.076 0.000 1.048 82 S CB 0.029 63.253 63.200 0.040 0.000 0.938 82 S HN 0.636 nan 8.310 nan 0.000 0.496 83 I N -0.376 120.210 120.570 0.027 0.000 3.002 83 I HA 0.664 4.835 4.170 0.002 0.000 0.310 83 I C 0.652 176.761 176.117 -0.014 0.000 1.087 83 I CA -1.131 60.173 61.300 0.007 0.000 1.017 83 I CB 1.732 39.730 38.000 -0.004 0.000 1.226 83 I HN 0.410 nan 8.210 nan 0.000 0.443 84 K N 1.823 122.213 120.400 -0.016 0.000 2.098 84 K HA 0.159 4.480 4.320 0.002 0.000 0.203 84 K C 0.445 177.031 176.600 -0.022 0.000 1.051 84 K CA 1.229 57.503 56.287 -0.022 0.000 0.957 84 K CB 0.014 32.505 32.500 -0.014 0.000 0.738 84 K HN 0.725 nan 8.250 nan 0.000 0.447 85 E N 1.673 121.861 120.200 -0.020 0.000 2.390 85 E HA 0.012 4.363 4.350 0.002 0.000 0.261 85 E C -0.559 176.029 176.600 -0.020 0.000 1.076 85 E CA -0.236 56.153 56.400 -0.019 0.000 0.905 85 E CB 0.600 30.284 29.700 -0.027 0.000 0.984 85 E HN 0.199 nan 8.360 nan 0.000 0.427 86 E N 1.637 121.827 120.200 -0.016 0.000 2.344 86 E HA 0.046 4.397 4.350 0.002 0.000 0.270 86 E C -0.449 176.116 176.600 -0.059 0.000 1.021 86 E CA 0.085 56.476 56.400 -0.016 0.000 0.887 86 E CB 0.856 30.540 29.700 -0.027 0.000 0.997 86 E HN 0.351 nan 8.360 nan 0.000 0.429 87 T N 3.566 118.103 114.554 -0.029 0.000 2.946 87 T HA 0.015 4.366 4.350 0.002 0.000 0.311 87 T C 0.837 175.471 174.700 -0.110 0.000 1.063 87 T CA 0.015 62.092 62.100 -0.039 0.000 1.139 87 T CB 0.279 69.150 68.868 0.006 0.000 0.994 87 T HN 0.396 nan 8.240 nan 0.000 0.547 88 R N 2.289 122.735 120.500 -0.090 0.000 2.637 88 R HA 0.319 4.660 4.340 0.002 0.000 0.269 88 R C -0.876 175.372 176.300 -0.086 0.000 1.089 88 R CA -0.690 55.342 56.100 -0.113 0.000 1.177 88 R CB 0.514 30.774 30.300 -0.066 0.000 1.091 88 R HN 0.428 nan 8.270 nan 0.000 0.540 89 D N 0.344 120.691 120.400 -0.087 0.000 2.181 89 D HA 0.279 4.920 4.640 0.002 0.000 0.248 89 D C -0.741 175.549 176.300 -0.017 0.000 1.020 89 D CA -0.366 53.616 54.000 -0.031 0.000 0.891 89 D CB 2.066 42.853 40.800 -0.020 0.000 1.187 89 D HN 0.473 nan 8.370 nan 0.000 0.443 90 S N 1.015 116.713 115.700 -0.004 0.000 2.482 90 S HA 0.485 4.956 4.470 0.002 0.000 0.303 90 S C -0.185 174.418 174.600 0.006 0.000 1.091 90 S CA -0.790 57.413 58.200 0.005 0.000 1.057 90 S CB 1.251 64.457 63.200 0.009 0.000 1.031 90 S HN 0.246 nan 8.310 nan 0.000 0.485 91 I N 2.518 123.106 120.570 0.030 0.000 2.336 91 I HA 0.571 4.742 4.170 0.002 0.000 0.292 91 I C 0.173 176.329 176.117 0.064 0.000 0.991 91 I CA -0.932 60.404 61.300 0.059 0.000 1.227 91 I CB 0.820 38.892 38.000 0.120 0.000 1.366 91 I HN 0.716 nan 8.210 nan 0.000 0.466 92 A N 8.058 130.910 122.820 0.054 0.000 2.311 92 A HA 0.767 5.088 4.320 0.002 0.000 0.306 92 A C -0.471 177.196 177.584 0.138 0.000 1.189 92 A CA -0.483 51.600 52.037 0.075 0.000 0.791 92 A CB 0.541 19.563 19.000 0.036 0.000 1.172 92 A HN 0.614 nan 8.150 nan 0.000 0.481 93 I N 3.520 124.197 120.570 0.179 0.000 2.312 93 I HA 0.271 4.442 4.170 0.002 0.000 0.290 93 I C -0.627 175.649 176.117 0.266 0.000 1.008 93 I CA -0.203 61.233 61.300 0.227 0.000 1.226 93 I CB 1.167 39.263 38.000 0.161 0.000 1.371 93 I HN 0.470 nan 8.210 nan 0.000 0.468 94 L N 7.691 129.046 121.223 0.221 0.000 2.265 94 L HA 0.469 4.810 4.340 0.002 0.000 0.289 94 L C -0.701 176.299 176.870 0.217 0.000 1.033 94 L CA -0.534 54.406 54.840 0.166 0.000 0.814 94 L CB 0.520 42.633 42.059 0.089 0.000 1.203 94 L HN 0.723 nan 8.230 nan 0.000 0.423 95 H N 0.057 119.141 119.070 0.024 0.000 3.083 95 H HA 0.332 4.889 4.556 0.002 0.000 0.339 95 H C -0.774 174.562 175.328 0.014 0.000 1.020 95 H CA -1.022 55.032 56.048 0.009 0.000 1.360 95 H CB 0.919 30.694 29.762 0.020 0.000 1.811 95 H HN 0.608 nan 8.280 nan 0.000 0.493 96 E N 2.593 122.782 120.200 -0.017 0.000 2.476 96 E HA -0.245 4.106 4.350 0.002 0.000 0.251 96 E C 1.140 177.695 176.600 -0.076 0.000 1.130 96 E CA 0.960 57.344 56.400 -0.027 0.000 0.736 96 E CB -1.602 28.128 29.700 0.049 0.000 1.298 96 E HN 1.424 nan 8.360 nan 0.000 0.400 97 G N -0.579 108.173 108.800 -0.080 0.000 2.184 97 G HA2 -0.352 3.609 3.960 0.002 0.000 0.264 97 G HA3 -0.352 3.609 3.960 0.002 0.000 0.264 97 G C 0.012 174.843 174.900 -0.116 0.000 0.975 97 G CA 0.318 45.373 45.100 -0.074 0.000 0.642 97 G HN 0.416 nan 8.290 nan 0.000 0.536 98 N N 0.023 118.581 118.700 -0.237 0.000 2.492 98 N HA 0.459 5.200 4.740 0.002 0.000 0.289 98 N C -0.385 175.018 175.510 -0.178 0.000 1.133 98 N CA -0.371 52.511 53.050 -0.279 0.000 0.961 98 N CB 1.315 39.461 38.487 -0.568 0.000 1.186 98 N HN 0.338 nan 8.380 nan 0.000 0.493 99 Q N 1.152 120.912 119.800 -0.066 0.000 2.464 99 Q HA 0.226 4.567 4.340 0.002 0.000 0.256 99 Q C -1.450 174.588 176.000 0.065 0.000 1.020 99 Q CA -0.499 55.317 55.803 0.022 0.000 0.716 99 Q CB 0.756 29.506 28.738 0.021 0.000 1.230 99 Q HN 0.443 nan 8.270 nan 0.000 0.494 100 T N 3.802 118.443 114.554 0.147 0.000 2.738 100 T HA 0.313 4.664 4.350 0.002 0.000 0.298 100 T C -0.689 174.081 174.700 0.117 0.000 0.962 100 T CA -0.361 61.833 62.100 0.156 0.000 0.972 100 T CB 0.704 69.728 68.868 0.260 0.000 0.928 100 T HN 0.507 nan 8.240 nan 0.000 0.474 101 E N 2.759 123.008 120.200 0.081 0.000 2.207 101 E HA 0.593 4.944 4.350 0.002 0.000 0.270 101 E C -0.612 176.021 176.600 0.054 0.000 0.927 101 E CA -0.855 55.585 56.400 0.067 0.000 0.799 101 E CB 2.202 31.933 29.700 0.051 0.000 1.172 101 E HN 0.491 nan 8.360 nan 0.000 0.404 102 I N 3.065 123.666 120.570 0.051 0.000 2.447 102 I HA 0.313 4.484 4.170 0.002 0.000 0.287 102 I C -0.835 175.299 176.117 0.029 0.000 1.023 102 I CA -0.578 60.744 61.300 0.037 0.000 1.083 102 I CB 1.057 39.080 38.000 0.038 0.000 1.245 102 I HN 0.257 nan 8.210 nan 0.000 0.434 103 L N 5.850 127.085 121.223 0.020 0.000 2.346 103 L HA 0.538 4.879 4.340 0.002 0.000 0.276 103 L C -0.218 176.653 176.870 0.003 0.000 1.006 103 L CA -0.716 54.132 54.840 0.012 0.000 0.817 103 L CB 1.966 44.034 42.059 0.015 0.000 1.272 103 L HN 0.549 nan 8.230 nan 0.000 0.421 104 E N 0.730 120.926 120.200 -0.007 0.000 2.242 104 E HA 0.363 4.714 4.350 0.002 0.000 0.275 104 E C 0.381 176.969 176.600 -0.020 0.000 1.002 104 E CA -0.355 56.035 56.400 -0.018 0.000 0.841 104 E CB 2.039 31.720 29.700 -0.033 0.000 1.109 104 E HN 0.725 nan 8.360 nan 0.000 0.394 105 A N 3.008 125.815 122.820 -0.022 0.000 1.972 105 A HA 0.117 4.438 4.320 0.002 0.000 0.219 105 A C 1.174 178.737 177.584 -0.036 0.000 1.169 105 A CA 1.446 53.468 52.037 -0.026 0.000 0.635 105 A CB -0.928 18.057 19.000 -0.025 0.000 0.810 105 A HN 0.892 nan 8.150 nan 0.000 0.446 106 G N -1.385 107.389 108.800 -0.043 0.000 2.698 106 G HA2 -0.028 3.933 3.960 0.002 0.000 0.225 106 G HA3 -0.028 3.933 3.960 0.002 0.000 0.225 106 G C -2.663 172.204 174.900 -0.055 0.000 1.345 106 G CA -0.341 44.727 45.100 -0.053 0.000 0.871 106 G HN 0.569 nan 8.290 nan 0.000 0.540 107 P HA 0.450 nan 4.420 nan 0.000 0.274 107 P C -0.304 176.958 177.300 -0.063 0.000 1.246 107 P CA 0.053 63.118 63.100 -0.057 0.000 0.795 107 P CB 0.813 32.480 31.700 -0.055 0.000 1.006 108 T N 0.739 115.258 114.554 -0.058 0.000 2.749 108 T HA 0.299 4.650 4.350 0.002 0.000 0.287 108 T C 0.047 174.705 174.700 -0.070 0.000 0.970 108 T CA -0.416 61.644 62.100 -0.066 0.000 0.980 108 T CB 0.579 69.416 68.868 -0.052 0.000 0.924 108 T HN 0.072 nan 8.240 nan 0.000 0.456 109 V N 4.285 124.141 119.914 -0.096 0.000 2.498 109 V HA 0.372 4.493 4.120 0.002 0.000 0.279 109 V C 0.831 176.878 176.094 -0.078 0.000 1.048 109 V CA -0.724 61.517 62.300 -0.097 0.000 0.967 109 V CB 1.143 32.870 31.823 -0.160 0.000 0.988 109 V HN 1.055 nan 8.190 nan 0.000 0.473 110 S N 5.057 120.729 115.700 -0.047 0.000 2.610 110 S HA 0.391 4.862 4.470 0.002 0.000 0.273 110 S C -1.730 172.858 174.600 -0.020 0.000 1.274 110 S CA -1.242 56.940 58.200 -0.030 0.000 1.023 110 S CB 1.416 64.607 63.200 -0.015 0.000 0.962 110 S HN 0.495 nan 8.310 nan 0.000 0.523 111 P HA -0.178 nan 4.420 nan 0.000 0.217 111 P C 1.415 178.729 177.300 0.023 0.000 1.151 111 P CA 1.670 64.773 63.100 0.005 0.000 0.849 111 P CB 0.045 31.749 31.700 0.006 0.000 0.787 112 E N 0.356 120.568 120.200 0.020 0.000 2.072 112 E HA -0.208 4.143 4.350 0.002 0.000 0.191 112 E C 1.804 178.430 176.600 0.044 0.000 0.985 112 E CA 1.496 57.913 56.400 0.029 0.000 0.801 112 E CB -0.675 29.037 29.700 0.021 0.000 0.750 112 E HN 0.248 nan 8.360 nan 0.000 0.452 113 E N 0.023 120.245 120.200 0.037 0.000 2.106 113 E HA -0.105 4.246 4.350 0.002 0.000 0.192 113 E C 2.160 178.819 176.600 0.098 0.000 0.984 113 E CA 1.184 57.618 56.400 0.056 0.000 0.806 113 E CB -0.123 29.592 29.700 0.025 0.000 0.750 113 E HN 0.374 nan 8.360 nan 0.000 0.458 114 I N 0.601 121.213 120.570 0.070 0.000 2.142 114 I HA -0.303 3.868 4.170 0.002 0.000 0.240 114 I C 2.640 178.877 176.117 0.200 0.000 1.078 114 I CA 1.024 62.398 61.300 0.124 0.000 1.343 114 I CB -0.346 37.691 38.000 0.061 0.000 1.046 114 I HN 0.097 nan 8.210 nan 0.000 0.405 115 S N 1.079 116.855 115.700 0.127 0.000 2.370 115 S HA -0.214 4.257 4.470 0.002 0.000 0.226 115 S C 1.881 176.546 174.600 0.107 0.000 1.033 115 S CA 1.916 60.180 58.200 0.106 0.000 1.011 115 S CB -0.340 62.899 63.200 0.066 0.000 0.852 115 S HN 0.395 nan 8.310 nan 0.000 0.457 116 N N 0.628 119.395 118.700 0.111 0.000 2.120 116 N HA -0.064 4.677 4.740 0.002 0.000 0.188 116 N C 1.400 176.990 175.510 0.134 0.000 1.024 116 N CA 1.373 54.484 53.050 0.102 0.000 0.852 116 N CB -0.838 37.708 38.487 0.098 0.000 1.003 116 N HN 0.557 nan 8.380 nan 0.000 0.424 117 F N 1.619 121.618 119.950 0.082 0.000 2.134 117 F HA -0.048 4.480 4.527 0.001 0.000 0.299 117 F C 2.006 177.894 175.800 0.147 0.000 1.097 117 F CA 1.087 59.157 58.000 0.116 0.000 1.264 117 F CB -0.351 38.727 39.000 0.129 0.000 1.001 117 F HN -0.050 nan 8.300 nan 0.000 0.479 118 L N 0.031 121.302 121.223 0.080 0.000 2.141 118 L HA -0.184 4.157 4.340 0.002 0.000 0.209 118 L C 2.367 179.209 176.870 -0.046 0.000 1.094 118 L CA 1.469 56.301 54.840 -0.013 0.000 0.763 118 L CB -0.714 41.403 42.059 0.097 0.000 0.908 118 L HN 0.210 nan 8.230 nan 0.000 0.437 119 E N -0.083 120.101 120.200 -0.027 0.000 2.051 119 E HA -0.246 4.105 4.350 0.002 0.000 0.192 119 E C 1.838 178.395 176.600 -0.073 0.000 0.991 119 E CA 1.298 57.679 56.400 -0.032 0.000 0.799 119 E CB -0.253 29.441 29.700 -0.009 0.000 0.748 119 E HN 0.523 nan 8.360 nan 0.000 0.449 120 N N 0.177 118.810 118.700 -0.111 0.000 2.120 120 N HA -0.185 4.556 4.740 0.002 0.000 0.188 120 N C 1.907 177.297 175.510 -0.199 0.000 1.024 120 N CA 0.688 53.654 53.050 -0.141 0.000 0.852 120 N CB -0.094 38.317 38.487 -0.127 0.000 1.003 120 N HN 0.045 nan 8.380 nan 0.000 0.424 121 F N 2.279 121.934 119.950 -0.492 0.000 2.134 121 F HA -0.190 4.339 4.527 0.002 0.000 0.299 121 F C 1.940 177.594 175.800 -0.243 0.000 1.097 121 F CA 1.520 59.253 58.000 -0.446 0.000 1.264 121 F CB -0.356 38.275 39.000 -0.615 0.000 1.001 121 F HN 0.047 nan 8.300 nan 0.000 0.479 122 D N 0.116 120.465 120.400 -0.086 0.000 2.116 122 D HA -0.238 4.403 4.640 0.002 0.000 0.193 122 D C 2.213 178.404 176.300 -0.182 0.000 0.998 122 D CA 1.738 55.669 54.000 -0.115 0.000 0.836 122 D CB -0.587 40.183 40.800 -0.049 0.000 0.951 122 D HN 0.493 nan 8.370 nan 0.000 0.449 123 Q N -0.134 119.570 119.800 -0.161 0.000 2.079 123 Q HA -0.044 4.297 4.340 0.002 0.000 0.200 123 Q C 2.593 178.479 176.000 -0.189 0.000 0.974 123 Q CA 0.629 56.345 55.803 -0.145 0.000 0.840 123 Q CB -0.082 28.592 28.738 -0.107 0.000 0.898 123 Q HN 0.313 nan 8.270 nan 0.000 0.430 124 L N 0.746 121.815 121.223 -0.256 0.000 2.046 124 L HA -0.158 4.183 4.340 0.002 0.000 0.208 124 L C 2.417 179.096 176.870 -0.319 0.000 1.077 124 L CA 0.975 55.650 54.840 -0.275 0.000 0.747 124 L CB -0.506 41.367 42.059 -0.309 0.000 0.896 124 L HN 0.363 nan 8.230 nan 0.000 0.432 125 I N -3.373 116.927 120.570 -0.450 0.000 3.111 125 I HA -0.134 4.037 4.170 0.002 0.000 0.272 125 I C 2.080 178.054 176.117 -0.239 0.000 1.268 125 I CA 0.873 61.931 61.300 -0.403 0.000 1.467 125 I CB -0.333 37.329 38.000 -0.564 0.000 1.087 125 I HN 0.109 nan 8.210 nan 0.000 0.467 126 K N 1.735 122.017 120.400 -0.196 0.000 2.147 126 K HA -0.154 4.167 4.320 0.002 0.000 0.205 126 K C 2.023 178.553 176.600 -0.117 0.000 1.049 126 K CA 1.846 58.053 56.287 -0.134 0.000 0.936 126 K CB -0.156 32.278 32.500 -0.111 0.000 0.722 126 K HN 0.666 nan 8.250 nan 0.000 0.446 127 Q N -0.073 119.651 119.800 -0.126 0.000 2.392 127 Q HA 0.231 4.572 4.340 0.002 0.000 0.203 127 Q C 0.228 176.163 176.000 -0.109 0.000 0.917 127 Q CA -0.099 55.642 55.803 -0.104 0.000 0.939 127 Q CB 0.448 29.130 28.738 -0.094 0.000 1.063 127 Q HN 0.047 nan 8.270 nan 0.000 0.516 128 A N 0.927 123.668 122.820 -0.132 0.000 2.295 128 A HA 0.306 4.627 4.320 0.002 0.000 0.318 128 A C 0.431 177.945 177.584 -0.117 0.000 1.134 128 A CA -0.604 51.356 52.037 -0.128 0.000 0.827 128 A CB 0.967 19.872 19.000 -0.159 0.000 1.136 128 A HN 0.115 nan 8.150 nan 0.000 0.493 129 E N 0.358 120.491 120.200 -0.110 0.000 2.290 129 E HA 0.223 4.574 4.350 0.002 0.000 0.197 129 E C -0.343 176.184 176.600 -0.122 0.000 0.948 129 E CA 0.850 57.181 56.400 -0.115 0.000 0.895 129 E CB 0.317 29.946 29.700 -0.117 0.000 0.865 129 E HN 0.665 nan 8.360 nan 0.000 0.486 130 I N 0.211 120.716 120.570 -0.109 0.000 2.730 130 I HA 0.271 4.442 4.170 0.002 0.000 0.298 130 I C -0.899 175.182 176.117 -0.060 0.000 1.089 130 I CA -0.988 60.257 61.300 -0.093 0.000 1.041 130 I CB 3.000 40.941 38.000 -0.099 0.000 1.235 130 I HN -0.306 nan 8.210 nan 0.000 0.423 131 V N 4.259 124.160 119.914 -0.023 0.000 2.709 131 V HA 0.727 4.848 4.120 0.002 0.000 0.308 131 V C -0.462 175.654 176.094 0.036 0.000 1.062 131 V CA -0.118 62.194 62.300 0.019 0.000 0.901 131 V CB 2.284 34.152 31.823 0.075 0.000 1.003 131 V HN 0.872 nan 8.190 nan 0.000 0.425 132 T N 5.020 119.596 114.554 0.037 0.000 2.824 132 T HA 0.759 5.110 4.350 0.002 0.000 0.280 132 T C -0.610 174.102 174.700 0.020 0.000 0.995 132 T CA -0.531 61.584 62.100 0.025 0.000 1.009 132 T CB 1.239 70.118 68.868 0.019 0.000 0.955 132 T HN 0.573 nan 8.240 nan 0.000 0.452 133 I N 2.563 123.109 120.570 -0.040 0.000 2.439 133 I HA 0.421 4.592 4.170 0.002 0.000 0.285 133 I C -0.275 175.740 176.117 -0.171 0.000 1.021 133 I CA -0.650 60.565 61.300 -0.142 0.000 1.091 133 I CB 2.021 39.832 38.000 -0.316 0.000 1.242 133 I HN 0.666 nan 8.210 nan 0.000 0.439 134 S N 3.668 119.311 115.700 -0.095 0.000 2.521 134 S HA 0.908 5.379 4.470 0.002 0.000 0.295 134 S C 0.123 174.747 174.600 0.039 0.000 1.098 134 S CA -0.322 57.862 58.200 -0.027 0.000 0.999 134 S CB 2.054 65.268 63.200 0.022 0.000 1.034 134 S HN 1.118 nan 8.310 nan 0.000 0.483 135 G N 2.061 110.902 108.800 0.069 0.000 2.698 135 G HA2 -0.117 3.844 3.960 0.002 0.000 0.225 135 G HA3 -0.117 3.844 3.960 0.002 0.000 0.225 135 G C -0.364 174.664 174.900 0.213 0.000 1.345 135 G CA -0.670 44.502 45.100 0.121 0.000 0.871 135 G HN 0.828 nan 8.290 nan 0.000 0.540 136 S N -0.657 115.136 115.700 0.155 0.000 2.614 136 S HA 0.580 5.051 4.470 0.002 0.000 0.265 136 S C 0.886 175.542 174.600 0.094 0.000 1.303 136 S CA -0.462 57.816 58.200 0.131 0.000 1.000 136 S CB 0.899 64.136 63.200 0.061 0.000 0.935 136 S HN 0.651 nan 8.310 nan 0.000 0.551 137 L N 1.897 123.102 121.223 -0.029 0.000 2.397 137 L HA 0.366 4.707 4.340 0.002 0.000 0.271 137 L C 0.784 177.569 176.870 -0.141 0.000 1.148 137 L CA -0.601 54.131 54.840 -0.180 0.000 0.825 137 L CB 0.211 42.094 42.059 -0.293 0.000 1.117 137 L HN 0.718 nan 8.230 nan 0.000 0.456 138 A N 4.152 126.860 122.820 -0.186 0.000 2.425 138 A HA 0.196 4.517 4.320 0.002 0.000 0.242 138 A C 0.173 177.655 177.584 -0.170 0.000 1.077 138 A CA -0.400 51.541 52.037 -0.159 0.000 0.781 138 A CB 0.117 19.009 19.000 -0.179 0.000 1.020 138 A HN 0.694 nan 8.150 nan 0.000 0.494 139 K N 0.168 120.495 120.400 -0.120 0.000 2.527 139 K HA 0.253 4.574 4.320 0.002 0.000 0.278 139 K C 1.274 177.797 176.600 -0.128 0.000 0.981 139 K CA 1.261 57.484 56.287 -0.107 0.000 1.009 139 K CB 0.158 32.613 32.500 -0.075 0.000 0.895 139 K HN 1.448 nan 8.250 nan 0.000 0.493 140 G N 1.649 110.378 108.800 -0.117 0.000 2.268 140 G HA2 -0.264 3.697 3.960 0.002 0.000 0.240 140 G HA3 -0.264 3.697 3.960 0.002 0.000 0.240 140 G C 0.144 174.949 174.900 -0.159 0.000 1.010 140 G CA -0.286 44.743 45.100 -0.119 0.000 0.618 140 G HN 0.451 nan 8.290 nan 0.000 0.516 141 L N 3.225 124.306 121.223 -0.238 0.000 2.397 141 L HA 0.409 4.750 4.340 0.002 0.000 0.271 141 L C -1.090 175.670 176.870 -0.183 0.000 1.148 141 L CA -1.755 52.886 54.840 -0.331 0.000 0.825 141 L CB 0.479 42.184 42.059 -0.591 0.000 1.117 141 L HN 0.094 nan 8.230 nan 0.000 0.456 142 P HA 0.034 nan 4.420 nan 0.000 0.274 142 P C 0.314 177.607 177.300 -0.013 0.000 1.231 142 P CA -0.364 62.724 63.100 -0.020 0.000 0.790 142 P CB 1.185 32.908 31.700 0.039 0.000 0.951 143 S N 0.343 116.037 115.700 -0.010 0.000 2.447 143 S HA -0.123 4.348 4.470 0.002 0.000 0.233 143 S C 1.042 175.651 174.600 0.015 0.000 1.006 143 S CA 1.331 59.524 58.200 -0.012 0.000 0.957 143 S CB -0.708 62.492 63.200 0.000 0.000 0.773 143 S HN 0.647 nan 8.310 nan 0.000 0.507 144 D N -0.143 120.282 120.400 0.042 0.000 2.358 144 D HA 0.007 4.648 4.640 0.002 0.000 0.224 144 D C 1.164 177.501 176.300 0.062 0.000 1.123 144 D CA -0.345 53.690 54.000 0.059 0.000 0.833 144 D CB -0.790 40.046 40.800 0.060 0.000 0.946 144 D HN 0.417 nan 8.370 nan 0.000 0.505 145 F N 0.970 120.848 119.950 -0.119 0.000 2.134 145 F HA -0.181 4.346 4.527 0.001 0.000 0.299 145 F C 1.333 177.100 175.800 -0.055 0.000 1.097 145 F CA 1.252 59.167 58.000 -0.141 0.000 1.264 145 F CB -0.122 38.719 39.000 -0.264 0.000 1.001 145 F HN -0.135 nan 8.300 nan 0.000 0.479 146 Y N 0.495 120.773 120.300 -0.037 0.000 2.373 146 Y HA -0.148 4.404 4.550 0.002 0.000 0.293 146 Y C 2.641 178.456 175.900 -0.142 0.000 1.129 146 Y CA 1.158 59.181 58.100 -0.128 0.000 1.226 146 Y CB -1.356 37.118 38.460 0.023 0.000 1.000 146 Y HN 0.264 nan 8.280 nan 0.000 0.549 147 Q N 0.454 120.297 119.800 0.072 0.000 2.084 147 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 147 Q C 2.164 178.092 176.000 -0.119 0.000 0.978 147 Q CA 1.896 57.727 55.803 0.046 0.000 0.844 147 Q CB -0.063 28.743 28.738 0.112 0.000 0.898 147 Q HN 0.615 nan 8.270 nan 0.000 0.426 148 E N -0.406 119.663 120.200 -0.219 0.000 2.110 148 E HA -0.206 4.146 4.350 0.002 0.000 0.193 148 E C 1.851 178.245 176.600 -0.343 0.000 0.988 148 E CA 0.838 57.047 56.400 -0.318 0.000 0.804 148 E CB 0.048 29.558 29.700 -0.317 0.000 0.745 148 E HN 0.258 nan 8.360 nan 0.000 0.458 149 L N 0.174 121.153 121.223 -0.406 0.000 2.046 149 L HA -0.160 4.181 4.340 0.002 0.000 0.208 149 L C 2.392 179.202 176.870 -0.099 0.000 1.077 149 L CA 1.126 55.734 54.840 -0.387 0.000 0.747 149 L CB -0.745 41.023 42.059 -0.485 0.000 0.896 149 L HN 0.122 nan 8.230 nan 0.000 0.432 150 V N -0.700 119.176 119.914 -0.064 0.000 2.427 150 V HA -0.267 3.854 4.120 0.002 0.000 0.248 150 V C 2.533 178.613 176.094 -0.024 0.000 1.051 150 V CA 1.547 63.867 62.300 0.034 0.000 1.048 150 V CB -0.630 31.255 31.823 0.102 0.000 0.666 150 V HN 0.557 nan 8.190 nan 0.000 0.456 151 Q N 0.853 120.488 119.800 -0.276 0.000 2.050 151 Q HA -0.251 4.090 4.340 0.002 0.000 0.202 151 Q C 2.275 178.105 176.000 -0.284 0.000 0.980 151 Q CA 1.956 57.362 55.803 -0.661 0.000 0.840 151 Q CB -0.150 27.843 28.738 -1.241 0.000 0.898 151 Q HN 0.618 nan 8.270 nan 0.000 0.424 152 K N 0.020 120.327 120.400 -0.155 0.000 2.057 152 K HA -0.102 4.219 4.320 0.002 0.000 0.207 152 K C 2.164 178.799 176.600 0.058 0.000 1.049 152 K CA 1.281 57.562 56.287 -0.009 0.000 0.931 152 K CB -0.232 32.336 32.500 0.113 0.000 0.714 152 K HN 0.259 nan 8.250 nan 0.000 0.440 153 A N 1.359 124.250 122.820 0.118 0.000 1.933 153 A HA -0.233 4.088 4.320 0.002 0.000 0.218 153 A C 2.079 179.712 177.584 0.081 0.000 1.175 153 A CA 1.548 53.639 52.037 0.090 0.000 0.628 153 A CB -0.819 18.261 19.000 0.132 0.000 0.814 153 A HN 0.398 nan 8.150 nan 0.000 0.444 154 H N 0.245 119.331 119.070 0.027 0.000 2.319 154 H HA -0.125 4.432 4.556 0.002 0.000 0.299 154 H C 2.261 177.618 175.328 0.048 0.000 1.092 154 H CA 1.884 57.975 56.048 0.073 0.000 1.302 154 H CB -0.288 29.562 29.762 0.148 0.000 1.373 154 H HN 0.401 nan 8.280 nan 0.000 0.497 155 A N 0.792 123.690 122.820 0.131 0.000 2.024 155 A HA -0.156 4.165 4.320 0.002 0.000 0.220 155 A C 2.141 179.714 177.584 -0.018 0.000 1.164 155 A CA 1.554 53.628 52.037 0.062 0.000 0.643 155 A CB -0.174 18.852 19.000 0.045 0.000 0.806 155 A HN 0.472 nan 8.150 nan 0.000 0.451 156 Q N -0.824 118.955 119.800 -0.036 0.000 2.247 156 Q HA 0.104 4.445 4.340 0.002 0.000 0.204 156 Q C -0.596 175.358 176.000 -0.077 0.000 0.872 156 Q CA 0.295 56.061 55.803 -0.061 0.000 0.951 156 Q CB 0.122 28.814 28.738 -0.077 0.000 1.099 156 Q HN 0.794 nan 8.270 nan 0.000 0.501 157 E N -0.147 119.996 120.200 -0.096 0.000 2.389 157 E HA -0.159 4.192 4.350 0.002 0.000 0.243 157 E C -0.828 175.720 176.600 -0.087 0.000 1.154 157 E CA 0.150 56.488 56.400 -0.104 0.000 0.723 157 E CB -1.669 27.976 29.700 -0.092 0.000 1.261 157 E HN 0.010 nan 8.360 nan 0.000 0.390 158 V N 1.147 121.020 119.914 -0.069 0.000 2.427 158 V HA 0.166 4.287 4.120 0.002 0.000 0.286 158 V C 0.574 176.639 176.094 -0.048 0.000 1.034 158 V CA -0.489 61.767 62.300 -0.073 0.000 0.893 158 V CB 1.691 33.471 31.823 -0.071 0.000 0.982 158 V HN 0.112 nan 8.190 nan 0.000 0.452 159 K N 3.665 124.000 120.400 -0.110 0.000 2.349 159 K HA 0.425 4.746 4.320 0.002 0.000 0.288 159 K C -0.765 175.835 176.600 0.000 0.000 1.058 159 K CA -0.299 55.916 56.287 -0.120 0.000 0.953 159 K CB 1.251 33.474 32.500 -0.461 0.000 0.997 159 K HN 0.433 nan 8.250 nan 0.000 0.477 160 V N 5.256 125.238 119.914 0.113 0.000 2.383 160 V HA 0.168 4.290 4.120 0.002 0.000 0.275 160 V C -0.336 175.845 176.094 0.144 0.000 1.036 160 V CA -0.884 61.486 62.300 0.117 0.000 0.889 160 V CB 0.897 32.796 31.823 0.128 0.000 0.985 160 V HN 0.513 nan 8.190 nan 0.000 0.459 161 L N 6.343 127.621 121.223 0.091 0.000 2.255 161 L HA 0.460 4.801 4.340 0.002 0.000 0.289 161 L C -0.404 176.485 176.870 0.032 0.000 1.046 161 L CA 0.059 54.945 54.840 0.076 0.000 0.816 161 L CB 1.148 43.236 42.059 0.047 0.000 1.197 161 L HN 0.510 nan 8.230 nan 0.000 0.427 162 L N 3.855 125.097 121.223 0.032 0.000 2.276 162 L HA 0.498 4.839 4.340 0.002 0.000 0.286 162 L C -0.675 176.190 176.870 -0.010 0.000 1.024 162 L CA 0.058 54.887 54.840 -0.018 0.000 0.826 162 L CB 1.122 43.184 42.059 0.004 0.000 1.211 162 L HN 0.471 nan 8.230 nan 0.000 0.422 163 D N 3.277 123.653 120.400 -0.039 0.000 2.434 163 D HA 0.369 5.010 4.640 0.002 0.000 0.275 163 D C -0.658 175.639 176.300 -0.005 0.000 1.172 163 D CA 0.078 54.074 54.000 -0.006 0.000 0.916 163 D CB 0.722 41.523 40.800 0.002 0.000 1.041 163 D HN 0.550 nan 8.370 nan 0.000 0.501 164 T N 0.206 114.774 114.554 0.024 0.000 2.804 164 T HA 0.769 5.121 4.350 0.002 0.000 0.290 164 T C -1.046 173.715 174.700 0.103 0.000 1.099 164 T CA -0.404 61.744 62.100 0.081 0.000 1.011 164 T CB 1.105 70.054 68.868 0.136 0.000 1.291 164 T HN 0.240 nan 8.240 nan 0.000 0.523 165 S N -0.449 115.326 115.700 0.125 0.000 2.627 165 S HA 0.838 5.309 4.470 0.002 0.000 0.283 165 S C 0.804 175.467 174.600 0.104 0.000 1.127 165 S CA 0.092 58.354 58.200 0.103 0.000 0.863 165 S CB 1.008 64.257 63.200 0.083 0.000 1.121 165 S HN 1.924 nan 8.310 nan 0.000 0.479 166 G N 1.717 110.570 108.800 0.088 0.000 2.583 166 G HA2 -0.367 3.594 3.960 0.002 0.000 0.292 166 G HA3 -0.367 3.594 3.960 0.002 0.000 0.292 166 G C 0.312 175.258 174.900 0.077 0.000 1.203 166 G CA 0.983 46.128 45.100 0.075 0.000 0.987 166 G HN 0.877 nan 8.290 nan 0.000 0.554 167 D N 0.262 120.701 120.400 0.065 0.000 2.149 167 D HA 0.055 4.696 4.640 0.002 0.000 0.201 167 D C 2.833 179.179 176.300 0.077 0.000 0.972 167 D CA 2.310 56.345 54.000 0.059 0.000 0.835 167 D CB -0.089 40.735 40.800 0.040 0.000 0.966 167 D HN 0.554 nan 8.370 nan 0.000 0.476 168 S N -0.190 115.569 115.700 0.098 0.000 2.419 168 S HA -0.151 4.320 4.470 0.002 0.000 0.233 168 S C 1.851 176.573 174.600 0.203 0.000 1.016 168 S CA 0.422 58.714 58.200 0.152 0.000 0.974 168 S CB -0.278 63.035 63.200 0.189 0.000 0.786 168 S HN 0.228 nan 8.310 nan 0.000 0.492 169 L N 1.847 123.168 121.223 0.163 0.000 2.049 169 L HA 0.266 4.607 4.340 0.002 0.000 0.203 169 L C 2.666 179.601 176.870 0.109 0.000 1.074 169 L CA 1.571 56.496 54.840 0.141 0.000 0.749 169 L CB -0.866 41.269 42.059 0.126 0.000 0.907 169 L HN 0.225 nan 8.230 nan 0.000 0.439 170 R N -0.821 119.730 120.500 0.084 0.000 2.103 170 R HA -0.221 4.120 4.340 0.002 0.000 0.242 170 R C 2.309 178.639 176.300 0.050 0.000 1.142 170 R CA 2.093 58.224 56.100 0.051 0.000 0.960 170 R CB -0.196 30.127 30.300 0.038 0.000 0.858 170 R HN 0.558 nan 8.270 nan 0.000 0.439 171 Q N -0.632 119.209 119.800 0.069 0.000 2.167 171 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 171 Q C 2.098 178.154 176.000 0.093 0.000 0.970 171 Q CA 1.419 57.265 55.803 0.072 0.000 0.855 171 Q CB 0.241 29.025 28.738 0.076 0.000 0.911 171 Q HN 0.210 nan 8.270 nan 0.000 0.438 172 V N 0.961 120.945 119.914 0.116 0.000 2.295 172 V HA -0.256 3.865 4.120 0.002 0.000 0.246 172 V C 2.095 178.250 176.094 0.102 0.000 1.049 172 V CA 1.528 63.909 62.300 0.135 0.000 1.024 172 V CB -0.460 31.454 31.823 0.150 0.000 0.648 172 V HN 0.383 nan 8.190 nan 0.000 0.447 173 L N -0.661 120.606 121.223 0.073 0.000 2.201 173 L HA -0.187 4.154 4.340 0.002 0.000 0.212 173 L C 2.569 179.436 176.870 -0.006 0.000 1.105 173 L CA 1.290 56.150 54.840 0.034 0.000 0.775 173 L CB -0.577 41.483 42.059 0.003 0.000 0.913 173 L HN 0.395 nan 8.230 nan 0.000 0.440 174 Q N -0.013 119.787 119.800 -0.001 0.000 2.167 174 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 174 Q C 1.257 177.239 176.000 -0.029 0.000 0.970 174 Q CA 0.753 56.545 55.803 -0.019 0.000 0.855 174 Q CB -0.041 28.693 28.738 -0.006 0.000 0.911 174 Q HN 0.522 nan 8.270 nan 0.000 0.438 175 G N 0.556 109.354 108.800 -0.002 0.000 2.580 175 G HA2 0.161 4.122 3.960 0.002 0.000 0.278 175 G HA3 0.161 4.122 3.960 0.002 0.000 0.278 175 G C -2.057 172.752 174.900 -0.153 0.000 1.212 175 G CA -0.971 44.100 45.100 -0.049 0.000 0.939 175 G HN 0.033 nan 8.290 nan 0.000 0.513 176 P HA 0.064 nan 4.420 nan 0.000 0.245 176 P C -0.403 176.560 177.300 -0.562 0.000 1.206 176 P CA 0.410 63.179 63.100 -0.552 0.000 0.781 176 P CB 0.411 31.610 31.700 -0.835 0.000 0.994 177 W N 2.222 123.474 121.300 -0.080 0.000 2.288 177 W HA 0.304 4.964 4.660 0.001 0.000 0.325 177 W C 0.156 176.681 176.519 0.009 0.000 1.019 177 W CA -0.528 56.757 57.345 -0.100 0.000 1.403 177 W CB 0.785 30.172 29.460 -0.121 0.000 1.226 177 W HN -0.179 nan 8.180 nan 0.000 0.391 178 K N 3.847 124.371 120.400 0.206 0.000 2.143 178 K HA 0.375 4.696 4.320 0.002 0.000 0.272 178 K C -1.748 174.982 176.600 0.218 0.000 1.001 178 K CA -1.907 54.486 56.287 0.177 0.000 0.915 178 K CB 0.760 33.339 32.500 0.132 0.000 1.047 178 K HN 0.163 nan 8.250 nan 0.000 0.458 179 P HA 0.042 nan 4.420 nan 0.000 0.274 179 P C 0.372 177.808 177.300 0.226 0.000 1.237 179 P CA -0.267 62.953 63.100 0.199 0.000 0.793 179 P CB 0.524 32.316 31.700 0.153 0.000 0.977 180 Y N 1.588 121.965 120.300 0.129 0.000 2.263 180 Y HA 0.131 4.682 4.550 0.002 0.000 0.292 180 Y C 0.784 176.785 175.900 0.168 0.000 1.130 180 Y CA 1.087 59.273 58.100 0.143 0.000 1.179 180 Y CB 0.163 38.699 38.460 0.128 0.000 0.998 180 Y HN 0.244 nan 8.280 nan 0.000 0.532 181 L N 1.196 122.538 121.223 0.200 0.000 2.455 181 L HA 0.470 4.811 4.340 0.002 0.000 0.264 181 L C -1.268 175.665 176.870 0.105 0.000 0.968 181 L CA -1.024 53.895 54.840 0.132 0.000 0.827 181 L CB 2.016 44.162 42.059 0.146 0.000 1.317 181 L HN 0.106 nan 8.230 nan 0.000 0.407 182 I N 0.704 121.324 120.570 0.083 0.000 2.892 182 I HA 0.563 4.734 4.170 0.002 0.000 0.306 182 I C -1.036 175.103 176.117 0.036 0.000 1.078 182 I CA -0.725 60.615 61.300 0.067 0.000 1.032 182 I CB 2.115 40.172 38.000 0.095 0.000 1.229 182 I HN 0.651 nan 8.210 nan 0.000 0.435 183 K N 4.434 124.849 120.400 0.025 0.000 3.253 183 K HA 0.424 4.745 4.320 0.002 0.000 0.174 183 K C -2.698 173.904 176.600 0.003 0.000 1.071 183 K CA -1.376 54.914 56.287 0.004 0.000 0.836 183 K CB 0.835 33.334 32.500 -0.003 0.000 0.922 183 K HN 0.525 nan 8.250 nan 0.000 0.565 184 P HA 0.071 nan 4.420 nan 0.000 0.275 184 P C -0.789 176.494 177.300 -0.028 0.000 1.227 184 P CA -0.286 62.818 63.100 0.007 0.000 0.781 184 P CB 0.715 32.434 31.700 0.032 0.000 0.906 185 N N 2.332 121.021 118.700 -0.019 0.000 2.405 185 N HA 0.108 4.849 4.740 0.002 0.000 0.269 185 N C 1.186 176.656 175.510 -0.067 0.000 1.249 185 N CA -0.644 52.383 53.050 -0.039 0.000 0.974 185 N CB -0.204 38.274 38.487 -0.016 0.000 1.204 185 N HN 0.224 nan 8.380 nan 0.000 0.565 186 L N -1.067 120.105 121.223 -0.085 0.000 2.083 186 L HA -0.124 4.217 4.340 0.002 0.000 0.209 186 L C 2.444 179.302 176.870 -0.020 0.000 1.083 186 L CA 1.518 56.279 54.840 -0.132 0.000 0.752 186 L CB -0.494 41.516 42.059 -0.082 0.000 0.899 186 L HN 0.733 nan 8.230 nan 0.000 0.433 187 E N 0.314 120.527 120.200 0.022 0.000 2.038 187 E HA -0.312 4.039 4.350 0.002 0.000 0.195 187 E C 2.047 178.688 176.600 0.069 0.000 1.000 187 E CA 1.673 58.108 56.400 0.058 0.000 0.803 187 E CB 0.097 29.825 29.700 0.047 0.000 0.750 187 E HN 0.286 nan 8.360 nan 0.000 0.448 188 E N 0.163 120.393 120.200 0.050 0.000 2.110 188 E HA -0.171 4.180 4.350 0.002 0.000 0.193 188 E C 1.893 178.550 176.600 0.095 0.000 0.988 188 E CA 0.652 57.093 56.400 0.068 0.000 0.804 188 E CB -0.257 29.479 29.700 0.060 0.000 0.745 188 E HN 0.211 nan 8.360 nan 0.000 0.458 189 L N 1.038 122.295 121.223 0.057 0.000 2.056 189 L HA -0.101 4.240 4.340 0.002 0.000 0.207 189 L C 1.942 178.969 176.870 0.262 0.000 1.078 189 L CA 1.806 56.699 54.840 0.087 0.000 0.749 189 L CB -0.604 41.323 42.059 -0.219 0.000 0.901 189 L HN 0.199 nan 8.230 nan 0.000 0.433 190 E N -1.208 119.163 120.200 0.285 0.000 2.077 190 E HA -0.185 4.166 4.350 0.002 0.000 0.193 190 E C 2.088 178.806 176.600 0.196 0.000 0.989 190 E CA 1.011 57.611 56.400 0.333 0.000 0.800 190 E CB -0.426 29.439 29.700 0.275 0.000 0.746 190 E HN 0.616 nan 8.360 nan 0.000 0.452 191 G N 1.200 110.089 108.800 0.148 0.000 2.404 191 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 191 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 191 G C 1.577 176.541 174.900 0.106 0.000 1.174 191 G CA 0.317 45.482 45.100 0.108 0.000 0.780 191 G HN 0.085 nan 8.290 nan 0.000 0.537 192 L N -0.414 120.886 121.223 0.129 0.000 2.131 192 L HA 0.048 4.389 4.340 0.002 0.000 0.210 192 L C 2.513 179.441 176.870 0.098 0.000 1.092 192 L CA 0.791 55.697 54.840 0.111 0.000 0.759 192 L CB -0.126 42.024 42.059 0.152 0.000 0.903 192 L HN 0.210 nan 8.230 nan 0.000 0.435 193 L N -1.598 119.716 121.223 0.151 0.000 2.638 193 L HA 0.286 4.627 4.340 0.002 0.000 0.232 193 L C 1.125 178.049 176.870 0.090 0.000 1.099 193 L CA 0.257 55.178 54.840 0.135 0.000 0.883 193 L CB 0.100 42.302 42.059 0.238 0.000 1.136 193 L HN 0.303 nan 8.230 nan 0.000 0.492 194 G N 1.434 110.288 108.800 0.090 0.000 2.333 194 G HA2 -0.273 3.688 3.960 0.002 0.000 0.296 194 G HA3 -0.273 3.688 3.960 0.002 0.000 0.296 194 G C -0.293 174.621 174.900 0.023 0.000 1.059 194 G CA 0.361 45.493 45.100 0.053 0.000 1.050 194 G HN 0.352 nan 8.290 nan 0.000 0.508 195 Q N -0.729 119.084 119.800 0.022 0.000 2.418 195 Q HA 0.586 4.927 4.340 0.002 0.000 0.282 195 Q C -1.354 174.550 176.000 -0.160 0.000 1.044 195 Q CA -0.838 54.898 55.803 -0.111 0.000 0.813 195 Q CB 1.708 30.319 28.738 -0.211 0.000 1.428 195 Q HN 0.196 nan 8.270 nan 0.000 0.402 196 D N 1.370 121.627 120.400 -0.238 0.000 2.232 196 D HA 0.321 4.962 4.640 0.002 0.000 0.242 196 D C -0.870 175.254 176.300 -0.293 0.000 1.093 196 D CA -0.047 53.866 54.000 -0.146 0.000 0.845 196 D CB 0.478 41.232 40.800 -0.077 0.000 1.124 196 D HN 0.496 nan 8.370 nan 0.000 0.467 197 F N 1.670 121.637 119.950 0.028 0.000 2.850 197 F HA 0.124 4.652 4.527 0.002 0.000 0.306 197 F C 1.917 177.729 175.800 0.020 0.000 1.162 197 F CA -0.267 57.748 58.000 0.025 0.000 1.327 197 F CB 0.263 39.282 39.000 0.031 0.000 0.953 197 F HN 0.342 nan 8.300 nan 0.000 0.507 198 S N -1.834 113.937 115.700 0.118 0.000 2.439 198 S HA 0.072 4.543 4.470 0.002 0.000 0.224 198 S C 0.656 175.292 174.600 0.061 0.000 1.029 198 S CA 0.223 58.472 58.200 0.083 0.000 0.946 198 S CB -0.072 63.159 63.200 0.052 0.000 0.797 198 S HN 0.283 nan 8.310 nan 0.000 0.504 199 E N 2.267 122.491 120.200 0.041 0.000 2.115 199 E HA 0.272 4.623 4.350 0.002 0.000 0.282 199 E C -0.764 175.859 176.600 0.039 0.000 0.987 199 E CA -0.432 55.984 56.400 0.027 0.000 0.797 199 E CB 0.528 30.230 29.700 0.004 0.000 1.086 199 E HN 0.287 nan 8.360 nan 0.000 0.397 200 N N 3.775 122.500 118.700 0.041 0.000 2.667 200 N HA -0.159 4.582 4.740 0.002 0.000 0.263 200 N C -1.946 173.614 175.510 0.083 0.000 1.038 200 N CA 0.222 53.299 53.050 0.046 0.000 0.749 200 N CB -0.715 37.788 38.487 0.026 0.000 0.892 200 N HN 0.494 nan 8.380 nan 0.000 0.546 201 P HA -0.167 nan 4.420 nan 0.000 0.216 201 P C 1.827 179.213 177.300 0.144 0.000 1.150 201 P CA 0.917 64.128 63.100 0.185 0.000 0.837 201 P CB 0.231 32.009 31.700 0.130 0.000 0.786 202 L N -0.619 120.649 121.223 0.075 0.000 2.046 202 L HA -0.134 4.207 4.340 0.002 0.000 0.208 202 L C 2.765 179.658 176.870 0.039 0.000 1.077 202 L CA 1.790 56.657 54.840 0.045 0.000 0.747 202 L CB -1.443 40.633 42.059 0.027 0.000 0.896 202 L HN -0.040 nan 8.230 nan 0.000 0.432 203 A N 0.170 123.013 122.820 0.039 0.000 1.930 203 A HA -0.068 4.253 4.320 0.002 0.000 0.217 203 A C 2.555 180.170 177.584 0.051 0.000 1.175 203 A CA 1.559 53.604 52.037 0.014 0.000 0.627 203 A CB -0.542 18.461 19.000 0.006 0.000 0.815 203 A HN 0.390 nan 8.150 nan 0.000 0.443 204 A N -0.537 122.362 122.820 0.131 0.000 1.898 204 A HA 0.026 4.347 4.320 0.002 0.000 0.216 204 A C 2.203 180.030 177.584 0.406 0.000 1.181 204 A CA 1.670 53.846 52.037 0.232 0.000 0.620 204 A CB -0.893 18.261 19.000 0.256 0.000 0.819 204 A HN 0.360 nan 8.150 nan 0.000 0.442 205 V N 0.054 120.153 119.914 0.308 0.000 2.343 205 V HA -0.322 3.799 4.120 0.002 0.000 0.247 205 V C 2.717 178.868 176.094 0.096 0.000 1.051 205 V CA 2.343 64.709 62.300 0.110 0.000 1.036 205 V CB -0.776 31.014 31.823 -0.056 0.000 0.654 205 V HN 0.775 nan 8.190 nan 0.000 0.451 206 Q N -0.511 119.300 119.800 0.018 0.000 2.124 206 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 206 Q C 2.213 178.141 176.000 -0.120 0.000 0.977 206 Q CA 2.111 57.811 55.803 -0.171 0.000 0.850 206 Q CB -0.096 28.409 28.738 -0.389 0.000 0.901 206 Q HN 0.677 nan 8.270 nan 0.000 0.429 207 T N 0.366 114.916 114.554 -0.007 0.000 2.737 207 T HA -0.062 4.289 4.350 0.002 0.000 0.265 207 T C 1.795 176.582 174.700 0.145 0.000 1.038 207 T CA 1.092 63.219 62.100 0.047 0.000 1.144 207 T CB -0.365 68.532 68.868 0.047 0.000 0.866 207 T HN 0.452 nan 8.240 nan 0.000 0.434 208 A N 1.597 124.546 122.820 0.215 0.000 1.908 208 A HA -0.016 4.305 4.320 0.002 0.000 0.218 208 A C 2.204 179.978 177.584 0.316 0.000 1.181 208 A CA 1.232 53.453 52.037 0.307 0.000 0.627 208 A CB -0.922 18.337 19.000 0.433 0.000 0.818 208 A HN 0.494 nan 8.150 nan 0.000 0.445 209 L N 0.314 121.651 121.223 0.190 0.000 2.456 209 L HA -0.094 4.247 4.340 0.002 0.000 0.224 209 L C 2.545 179.571 176.870 0.260 0.000 1.148 209 L CA 1.478 56.366 54.840 0.079 0.000 0.825 209 L CB -0.761 41.333 42.059 0.058 0.000 0.937 209 L HN 0.693 nan 8.230 nan 0.000 0.450 210 T N -3.957 110.775 114.554 0.296 0.000 3.113 210 T HA 0.010 4.362 4.350 0.002 0.000 0.256 210 T C 0.944 175.773 174.700 0.215 0.000 1.131 210 T CA -0.115 62.130 62.100 0.242 0.000 1.074 210 T CB 0.018 69.003 68.868 0.195 0.000 0.944 210 T HN 0.085 nan 8.240 nan 0.000 0.516 211 K N 2.446 123.014 120.400 0.279 0.000 2.258 211 K HA 0.317 4.638 4.320 0.002 0.000 0.264 211 K C -2.241 174.434 176.600 0.124 0.000 1.007 211 K CA -1.738 54.662 56.287 0.188 0.000 0.941 211 K CB 0.247 32.856 32.500 0.182 0.000 0.966 211 K HN 0.145 nan 8.250 nan 0.000 0.480 215 A N 0.554 123.443 122.820 0.114 0.000 2.531 215 A HA 0.443 4.764 4.320 0.002 0.000 0.236 215 A C 1.656 179.276 177.584 0.060 0.000 1.062 215 A CA 1.226 53.306 52.037 0.072 0.000 0.760 215 A CB -0.431 18.588 19.000 0.032 0.000 0.995 215 A HN 1.591 nan 8.150 nan 0.000 0.501 216 G N 0.704 109.535 108.800 0.052 0.000 2.179 216 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 216 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 216 G C 0.074 175.010 174.900 0.060 0.000 0.977 216 G CA 0.397 45.530 45.100 0.054 0.000 0.641 216 G HN 0.888 nan 8.290 nan 0.000 0.533 217 I N 1.341 121.938 120.570 0.046 0.000 2.304 217 I HA 0.252 4.423 4.170 0.002 0.000 0.291 217 I C 1.526 177.573 176.117 -0.116 0.000 1.018 217 I CA -0.716 60.595 61.300 0.017 0.000 1.260 217 I CB 1.141 39.185 38.000 0.074 0.000 1.390 217 I HN 0.068 nan 8.210 nan 0.000 0.475 218 E N 4.332 124.396 120.200 -0.227 0.000 2.085 218 E HA -0.143 4.208 4.350 0.002 0.000 0.194 218 E C -0.452 175.809 176.600 -0.566 0.000 0.994 218 E CA 1.615 57.697 56.400 -0.531 0.000 0.801 218 E CB 0.188 29.490 29.700 -0.664 0.000 0.743 218 E HN 0.530 nan 8.360 nan 0.000 0.453 219 W N 0.140 121.206 121.300 -0.390 0.000 2.739 219 W HA 0.466 5.127 4.660 0.001 0.000 0.331 219 W C -0.766 175.649 176.519 -0.175 0.000 1.049 219 W CA -0.507 56.681 57.345 -0.261 0.000 1.234 219 W CB 1.157 30.433 29.460 -0.308 0.000 1.404 219 W HN -0.185 nan 8.180 nan 0.000 0.477 220 I N 4.410 125.059 120.570 0.133 0.000 2.447 220 I HA 0.372 4.543 4.170 0.002 0.000 0.287 220 I C -0.742 175.428 176.117 0.088 0.000 1.023 220 I CA -1.079 60.244 61.300 0.038 0.000 1.083 220 I CB 1.426 39.353 38.000 -0.122 0.000 1.245 220 I HN -0.070 nan 8.210 nan 0.000 0.434 221 V N 6.964 126.910 119.914 0.053 0.000 2.378 221 V HA 0.403 4.524 4.120 0.002 0.000 0.288 221 V C -0.098 175.991 176.094 -0.008 0.000 1.016 221 V CA -0.536 61.786 62.300 0.036 0.000 0.840 221 V CB 1.734 33.552 31.823 -0.009 0.000 0.994 221 V HN 0.407 nan 8.190 nan 0.000 0.431 222 I N 4.657 125.221 120.570 -0.010 0.000 2.307 222 I HA 0.298 4.469 4.170 0.002 0.000 0.287 222 I C 0.820 176.924 176.117 -0.022 0.000 1.054 222 I CA 0.006 61.283 61.300 -0.039 0.000 1.218 222 I CB 1.122 39.080 38.000 -0.070 0.000 1.398 222 I HN 0.693 nan 8.210 nan 0.000 0.475 223 S N 6.783 122.468 115.700 -0.024 0.000 2.580 223 S HA 0.598 5.069 4.470 0.002 0.000 0.274 223 S C 0.178 174.765 174.600 -0.022 0.000 1.329 223 S CA -0.575 57.613 58.200 -0.020 0.000 1.036 223 S CB 1.606 64.794 63.200 -0.021 0.000 0.919 223 S HN 0.522 nan 8.310 nan 0.000 0.515 224 L N 2.428 123.641 121.223 -0.017 0.000 3.255 224 L HA 0.425 4.766 4.340 0.002 0.000 0.293 224 L C 1.359 178.222 176.870 -0.012 0.000 1.302 224 L CA -0.183 54.648 54.840 -0.015 0.000 0.977 224 L CB -0.539 41.514 42.059 -0.009 0.000 1.390 224 L HN 1.189 nan 8.230 nan 0.000 0.588 225 G N 1.488 110.279 108.800 -0.015 0.000 2.611 225 G HA2 -0.420 3.541 3.960 0.002 0.000 0.301 225 G HA3 -0.420 3.541 3.960 0.002 0.000 0.301 225 G C 0.760 175.646 174.900 -0.023 0.000 1.233 225 G CA 0.771 45.862 45.100 -0.016 0.000 0.993 225 G HN 0.430 nan 8.290 nan 0.000 0.553 226 K N 0.610 120.997 120.400 -0.021 0.000 2.362 226 K HA 0.091 4.412 4.320 0.002 0.000 0.200 226 K C 1.674 178.260 176.600 -0.024 0.000 1.046 226 K CA 1.094 57.364 56.287 -0.027 0.000 0.952 226 K CB -0.037 32.450 32.500 -0.021 0.000 0.753 226 K HN 0.343 nan 8.250 nan 0.000 0.466 227 D N -0.044 120.347 120.400 -0.015 0.000 2.349 227 D HA 0.051 4.692 4.640 0.002 0.000 0.224 227 D C 0.996 177.291 176.300 -0.008 0.000 1.029 227 D CA 0.760 54.755 54.000 -0.008 0.000 0.879 227 D CB 0.102 40.902 40.800 -0.001 0.000 0.906 227 D HN 0.279 nan 8.370 nan 0.000 0.528 228 G N 0.198 108.987 108.800 -0.018 0.000 2.596 228 G HA2 0.031 3.992 3.960 0.002 0.000 0.258 228 G HA3 0.031 3.992 3.960 0.002 0.000 0.258 228 G C 0.012 174.907 174.900 -0.009 0.000 1.207 228 G CA 0.230 45.319 45.100 -0.018 0.000 0.954 228 G HN 0.880 nan 8.290 nan 0.000 0.551 229 A N -1.164 121.660 122.820 0.008 0.000 2.599 229 A HA 0.812 5.133 4.320 0.002 0.000 0.290 229 A C -1.167 176.451 177.584 0.056 0.000 1.101 229 A CA 0.410 52.459 52.037 0.020 0.000 0.674 229 A CB 1.386 20.392 19.000 0.010 0.000 1.277 229 A HN 2.170 nan 8.150 nan 0.000 0.419 230 I N 0.146 120.757 120.570 0.070 0.000 2.545 230 I HA 0.792 4.964 4.170 0.002 0.000 0.292 230 I C -0.243 175.968 176.117 0.157 0.000 1.040 230 I CA -0.552 60.827 61.300 0.132 0.000 1.068 230 I CB 1.730 39.803 38.000 0.120 0.000 1.251 230 I HN 1.152 nan 8.210 nan 0.000 0.424 231 A N 6.781 129.751 122.820 0.249 0.000 2.515 231 A HA 0.716 5.037 4.320 0.002 0.000 0.296 231 A C -1.477 176.224 177.584 0.194 0.000 1.094 231 A CA -0.763 51.430 52.037 0.260 0.000 0.718 231 A CB 1.871 21.087 19.000 0.360 0.000 1.307 231 A HN 0.664 nan 8.150 nan 0.000 0.408 232 K N 0.819 121.220 120.400 0.002 0.000 2.507 232 K HA 0.463 4.784 4.320 0.002 0.000 0.252 232 K C -1.901 174.478 176.600 -0.368 0.000 0.943 232 K CA -0.491 55.555 56.287 -0.401 0.000 0.808 232 K CB 1.131 33.179 32.500 -0.754 0.000 1.142 232 K HN 0.878 nan 8.250 nan 0.000 0.426 233 H N 4.683 123.357 119.070 -0.659 0.000 2.792 233 H HA 0.321 4.877 4.556 0.002 0.000 0.298 233 H C 0.175 175.117 175.328 -0.643 0.000 1.042 233 H CA 0.250 55.642 56.048 -1.093 0.000 1.300 233 H CB -0.081 28.786 29.762 -1.492 0.000 1.431 233 H HN 0.821 nan 8.280 nan 0.000 0.496 234 H N 2.086 120.792 119.070 -0.606 0.000 1.452 234 H HA -0.270 4.287 4.556 0.002 0.000 0.090 234 H C 0.274 175.391 175.328 -0.352 0.000 0.620 234 H CA 1.663 57.444 56.048 -0.446 0.000 1.901 234 H CB -0.856 28.612 29.762 -0.490 0.000 2.257 234 H HN 0.664 nan 8.280 nan 0.000 0.961 235 D N 1.898 122.217 120.400 -0.135 0.000 2.349 235 D HA 0.025 4.666 4.640 0.002 0.000 0.214 235 D C 0.705 176.906 176.300 -0.166 0.000 1.063 235 D CA 0.303 54.225 54.000 -0.129 0.000 0.847 235 D CB 0.133 40.895 40.800 -0.063 0.000 0.933 235 D HN 0.203 nan 8.370 nan 0.000 0.513 236 Q N 0.426 120.069 119.800 -0.260 0.000 2.296 236 Q HA 0.242 4.583 4.340 0.002 0.000 0.257 236 Q C -1.234 174.498 176.000 -0.447 0.000 0.942 236 Q CA -0.193 55.429 55.803 -0.302 0.000 0.939 236 Q CB 0.326 28.860 28.738 -0.340 0.000 1.198 236 Q HN -0.173 nan 8.270 nan 0.000 0.429 237 F N 3.539 123.314 119.950 -0.291 0.000 2.385 237 F HA 0.452 4.980 4.527 0.002 0.000 0.336 237 F C -0.571 175.039 175.800 -0.317 0.000 1.100 237 F CA -0.128 57.758 58.000 -0.189 0.000 1.116 237 F CB 0.942 39.891 39.000 -0.085 0.000 1.166 237 F HN 0.490 nan 8.300 nan 0.000 0.511 238 Y N 0.971 121.408 120.300 0.228 0.000 2.462 238 Y HA 0.579 5.130 4.550 0.002 0.000 0.346 238 Y C -0.362 175.631 175.900 0.154 0.000 0.976 238 Y CA -1.228 56.974 58.100 0.171 0.000 1.044 238 Y CB 1.842 40.405 38.460 0.171 0.000 1.230 238 Y HN 0.370 nan 8.280 nan 0.000 0.455 239 R N 1.273 121.932 120.500 0.265 0.000 2.346 239 R HA 0.746 5.087 4.340 0.002 0.000 0.311 239 R C -2.005 174.382 176.300 0.145 0.000 0.983 239 R CA -0.612 55.590 56.100 0.170 0.000 0.880 239 R CB 1.069 31.435 30.300 0.110 0.000 1.100 239 R HN 0.524 nan 8.270 nan 0.000 0.453 240 V N 5.272 125.244 119.914 0.096 0.000 2.350 240 V HA 0.398 4.519 4.120 0.002 0.000 0.285 240 V C -0.367 175.741 176.094 0.023 0.000 1.014 240 V CA -0.831 61.499 62.300 0.050 0.000 0.831 240 V CB 1.369 33.203 31.823 0.019 0.000 1.000 240 V HN 0.687 nan 8.190 nan 0.000 0.433 241 K N 5.958 126.367 120.400 0.016 0.000 2.211 241 K HA 0.689 5.010 4.320 0.002 0.000 0.275 241 K C -0.425 176.164 176.600 -0.018 0.000 1.024 241 K CA -0.311 55.977 56.287 0.003 0.000 0.887 241 K CB 1.685 34.191 32.500 0.009 0.000 1.084 241 K HN 0.789 nan 8.250 nan 0.000 0.463 242 I N -0.082 120.469 120.570 -0.031 0.000 2.603 242 I HA 0.579 4.750 4.170 0.002 0.000 0.300 242 I C -2.331 173.755 176.117 -0.052 0.000 1.017 242 I CA -2.712 58.555 61.300 -0.056 0.000 1.098 242 I CB 1.570 39.520 38.000 -0.084 0.000 1.279 242 I HN 0.408 nan 8.210 nan 0.000 0.437 243 P HA 0.157 nan 4.420 nan 0.000 0.274 243 P C -0.354 176.916 177.300 -0.051 0.000 1.231 243 P CA -0.080 62.994 63.100 -0.043 0.000 0.790 243 P CB 0.555 32.238 31.700 -0.028 0.000 0.951 244 T N 2.667 117.203 114.554 -0.031 0.000 2.888 244 T HA 0.381 4.732 4.350 0.002 0.000 0.301 244 T C 0.618 175.302 174.700 -0.025 0.000 1.001 244 T CA 0.182 62.266 62.100 -0.027 0.000 1.147 244 T CB -0.458 68.401 68.868 -0.014 0.000 0.931 244 T HN 0.369 nan 8.240 nan 0.000 0.541 245 I N 0.228 120.779 120.570 -0.032 0.000 3.074 245 I HA 0.535 4.706 4.170 0.002 0.000 0.310 245 I C -0.773 175.338 176.117 -0.010 0.000 1.153 245 I CA -1.483 59.806 61.300 -0.018 0.000 0.993 245 I CB 2.141 40.120 38.000 -0.034 0.000 1.237 245 I HN 0.296 nan 8.210 nan 0.000 0.443 246 Q N 2.498 122.300 119.800 0.003 0.000 2.314 246 Q HA 0.571 4.912 4.340 0.002 0.000 0.257 246 Q C -0.319 175.684 176.000 0.005 0.000 0.975 246 Q CA -0.585 55.221 55.803 0.004 0.000 0.933 246 Q CB 1.654 30.398 28.738 0.009 0.000 1.195 246 Q HN 0.758 nan 8.270 nan 0.000 0.426 247 A N 3.120 125.940 122.820 0.001 0.000 2.304 247 A HA 0.277 4.598 4.320 0.002 0.000 0.301 247 A C 0.256 177.845 177.584 0.008 0.000 1.132 247 A CA -0.348 51.690 52.037 0.002 0.000 0.819 247 A CB 0.847 19.844 19.000 -0.004 0.000 1.094 247 A HN 0.820 nan 8.150 nan 0.000 0.492 248 K N -0.066 120.342 120.400 0.012 0.000 2.273 248 K HA 0.098 4.419 4.320 0.002 0.000 0.206 248 K C -0.214 176.395 176.600 0.015 0.000 1.072 248 K CA 0.441 56.737 56.287 0.016 0.000 0.953 248 K CB 0.308 32.821 32.500 0.022 0.000 1.043 248 K HN 0.673 nan 8.250 nan 0.000 0.477 249 N N 0.374 119.084 118.700 0.018 0.000 2.594 249 N HA 0.140 4.881 4.740 0.002 0.000 0.280 249 N C -2.631 172.890 175.510 0.017 0.000 1.156 249 N CA -1.639 51.422 53.050 0.018 0.000 0.831 249 N CB 1.733 40.235 38.487 0.025 0.000 1.379 249 N HN -0.176 nan 8.380 nan 0.000 0.536 250 P HA 0.043 nan 4.420 nan 0.000 0.249 250 P C 0.074 177.382 177.300 0.012 0.000 1.229 250 P CA 0.091 63.195 63.100 0.008 0.000 0.788 250 P CB 0.418 32.119 31.700 0.002 0.000 1.072 251 V N 1.219 121.143 119.914 0.017 0.000 2.617 251 V HA 0.214 4.335 4.120 0.002 0.000 0.304 251 V C 1.815 177.924 176.094 0.024 0.000 1.040 251 V CA 1.840 64.153 62.300 0.021 0.000 1.149 251 V CB -0.565 31.272 31.823 0.023 0.000 0.914 251 V HN 0.533 nan 8.190 nan 0.000 0.487 252 G N 4.071 112.886 108.800 0.024 0.000 2.162 252 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 252 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 252 G C 1.016 175.929 174.900 0.022 0.000 0.976 252 G CA 0.560 45.677 45.100 0.027 0.000 0.655 252 G HN 0.724 nan 8.290 nan 0.000 0.533 253 S N -0.072 115.637 115.700 0.015 0.000 2.402 253 S HA 0.069 4.540 4.470 0.002 0.000 0.229 253 S C 2.582 177.185 174.600 0.005 0.000 1.021 253 S CA 1.716 59.920 58.200 0.007 0.000 0.974 253 S CB -0.380 62.819 63.200 -0.001 0.000 0.800 253 S HN 1.185 nan 8.310 nan 0.000 0.484 254 G N 2.084 110.889 108.800 0.008 0.000 2.440 254 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 254 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 254 G C 1.043 175.949 174.900 0.011 0.000 1.154 254 G CA 1.053 46.157 45.100 0.007 0.000 0.767 254 G HN 0.417 nan 8.290 nan 0.000 0.552 255 D N 1.085 121.495 120.400 0.018 0.000 2.144 255 D HA -0.034 4.607 4.640 0.002 0.000 0.200 255 D C 2.821 179.134 176.300 0.021 0.000 0.978 255 D CA 1.167 55.180 54.000 0.023 0.000 0.833 255 D CB -0.426 40.394 40.800 0.032 0.000 0.961 255 D HN 0.324 nan 8.370 nan 0.000 0.470 256 A N 0.637 123.469 122.820 0.020 0.000 1.933 256 A HA -0.153 4.168 4.320 0.002 0.000 0.218 256 A C 2.374 179.967 177.584 0.015 0.000 1.175 256 A CA 1.901 53.948 52.037 0.017 0.000 0.628 256 A CB -0.848 18.160 19.000 0.013 0.000 0.814 256 A HN 0.185 nan 8.150 nan 0.000 0.444 257 T N 0.539 115.098 114.554 0.009 0.000 2.746 257 T HA -0.107 4.244 4.350 0.002 0.000 0.267 257 T C 1.794 176.494 174.700 0.000 0.000 1.039 257 T CA 1.394 63.496 62.100 0.003 0.000 1.142 257 T CB -0.283 68.579 68.868 -0.010 0.000 0.866 257 T HN 0.318 nan 8.240 nan 0.000 0.444 258 I N 1.739 122.310 120.570 0.001 0.000 2.208 258 I HA -0.166 4.005 4.170 0.002 0.000 0.245 258 I C 2.945 179.065 176.117 0.005 0.000 1.097 258 I CA 1.281 62.580 61.300 -0.001 0.000 1.363 258 I CB -1.591 36.412 38.000 0.006 0.000 1.051 258 I HN 0.194 nan 8.210 nan 0.000 0.413 259 A N 1.024 123.853 122.820 0.015 0.000 1.883 259 A HA -0.158 4.163 4.320 0.002 0.000 0.217 259 A C 2.522 180.122 177.584 0.027 0.000 1.186 259 A CA 2.102 54.151 52.037 0.019 0.000 0.624 259 A CB -1.397 17.613 19.000 0.017 0.000 0.822 259 A HN 0.439 nan 8.150 nan 0.000 0.444 260 G N -0.408 108.416 108.800 0.040 0.000 2.418 260 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 260 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 260 G C 1.569 176.521 174.900 0.087 0.000 1.158 260 G CA 1.040 46.199 45.100 0.100 0.000 0.771 260 G HN 0.436 nan 8.290 nan 0.000 0.545 261 L N 0.602 121.834 121.223 0.015 0.000 2.056 261 L HA -0.020 4.321 4.340 0.002 0.000 0.207 261 L C 3.416 180.241 176.870 -0.073 0.000 1.078 261 L CA 0.981 55.785 54.840 -0.061 0.000 0.749 261 L CB -0.396 41.599 42.059 -0.105 0.000 0.901 261 L HN 0.298 nan 8.230 nan 0.000 0.433 262 A N -0.615 122.182 122.820 -0.038 0.000 1.877 262 A HA -0.299 4.022 4.320 0.002 0.000 0.216 262 A C 2.209 179.746 177.584 -0.077 0.000 1.186 262 A CA 1.708 53.716 52.037 -0.047 0.000 0.620 262 A CB -0.972 18.019 19.000 -0.015 0.000 0.822 262 A HN 0.463 nan 8.150 nan 0.000 0.443 263 Y N 0.840 121.019 120.300 -0.202 0.000 2.128 263 Y HA -0.121 4.430 4.550 0.002 0.000 0.284 263 Y C 2.494 178.134 175.900 -0.433 0.000 1.154 263 Y CA 1.668 59.576 58.100 -0.320 0.000 1.149 263 Y CB -0.838 37.384 38.460 -0.397 0.000 0.976 263 Y HN 0.231 nan 8.280 nan 0.000 0.505 264 G N 0.309 108.879 108.800 -0.383 0.000 2.446 264 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 264 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 264 G C 1.698 176.418 174.900 -0.300 0.000 1.168 264 G CA 1.314 46.164 45.100 -0.417 0.000 0.771 264 G HN 0.466 nan 8.290 nan 0.000 0.551 265 L N 0.606 121.695 121.223 -0.224 0.000 2.093 265 L HA -0.009 4.332 4.340 0.002 0.000 0.208 265 L C 3.356 180.100 176.870 -0.211 0.000 1.085 265 L CA 0.827 55.560 54.840 -0.178 0.000 0.755 265 L CB -0.322 41.651 42.059 -0.142 0.000 0.904 265 L HN 0.312 nan 8.230 nan 0.000 0.435 266 A N 0.858 123.519 122.820 -0.265 0.000 2.019 266 A HA -0.186 4.135 4.320 0.002 0.000 0.219 266 A C 2.030 179.433 177.584 -0.301 0.000 1.164 266 A CA 1.596 53.472 52.037 -0.269 0.000 0.644 266 A CB -0.357 18.474 19.000 -0.282 0.000 0.805 266 A HN 0.544 nan 8.150 nan 0.000 0.449 267 K N -0.757 119.413 120.400 -0.383 0.000 2.437 267 K HA 0.131 4.452 4.320 0.002 0.000 0.205 267 K C -0.885 175.605 176.600 -0.184 0.000 1.026 267 K CA 0.261 56.355 56.287 -0.321 0.000 1.153 267 K CB -0.069 32.153 32.500 -0.463 0.000 0.863 267 K HN 0.223 nan 8.250 nan 0.000 0.502 268 D N 0.939 121.251 120.400 -0.147 0.000 2.708 268 D HA -0.184 4.457 4.640 0.002 0.000 0.236 268 D C -0.396 175.888 176.300 -0.027 0.000 1.146 268 D CA 1.053 55.012 54.000 -0.068 0.000 0.662 268 D CB -1.291 39.481 40.800 -0.047 0.000 1.059 268 D HN 0.605 nan 8.370 nan 0.000 0.428 269 A N 1.032 123.830 122.820 -0.036 0.000 2.488 269 A HA 0.425 4.746 4.320 0.002 0.000 0.249 269 A C -1.294 176.323 177.584 0.055 0.000 1.083 269 A CA -0.770 51.285 52.037 0.031 0.000 0.768 269 A CB 0.355 19.399 19.000 0.074 0.000 1.017 269 A HN 0.038 nan 8.150 nan 0.000 0.496 270 P HA 0.131 nan 4.420 nan 0.000 0.270 270 P C 1.068 178.422 177.300 0.090 0.000 1.227 270 P CA 0.484 63.645 63.100 0.102 0.000 0.788 270 P CB 0.531 32.289 31.700 0.096 0.000 0.926 271 A N 1.875 124.785 122.820 0.150 0.000 1.881 271 A HA -0.266 4.055 4.320 0.002 0.000 0.219 271 A C 2.314 179.863 177.584 -0.059 0.000 1.215 271 A CA 3.078 55.200 52.037 0.142 0.000 0.648 271 A CB -1.789 17.373 19.000 0.270 0.000 0.832 271 A HN 0.619 nan 8.150 nan 0.000 0.455 272 A N -0.865 121.941 122.820 -0.024 0.000 1.902 272 A HA -0.203 4.118 4.320 0.002 0.000 0.217 272 A C 2.099 179.645 177.584 -0.065 0.000 1.181 272 A CA 1.955 53.956 52.037 -0.060 0.000 0.623 272 A CB -0.595 18.413 19.000 0.013 0.000 0.818 272 A HN 0.728 nan 8.150 nan 0.000 0.443 273 E N -0.552 119.639 120.200 -0.014 0.000 2.072 273 E HA -0.195 4.156 4.350 0.002 0.000 0.191 273 E C 1.933 178.582 176.600 0.082 0.000 0.985 273 E CA 1.287 57.696 56.400 0.014 0.000 0.801 273 E CB -0.212 29.544 29.700 0.094 0.000 0.750 273 E HN 0.428 nan 8.360 nan 0.000 0.452 274 L N 1.167 122.406 121.223 0.026 0.000 2.013 274 L HA -0.206 4.135 4.340 0.002 0.000 0.212 274 L C 2.210 179.009 176.870 -0.117 0.000 1.073 274 L CA 1.709 56.521 54.840 -0.047 0.000 0.753 274 L CB -0.534 41.345 42.059 -0.300 0.000 0.890 274 L HN 0.235 nan 8.230 nan 0.000 0.432 275 L N -0.940 120.144 121.223 -0.231 0.000 2.093 275 L HA -0.211 4.130 4.340 0.002 0.000 0.208 275 L C 2.573 179.375 176.870 -0.114 0.000 1.085 275 L CA 1.333 56.040 54.840 -0.222 0.000 0.755 275 L CB -0.531 41.377 42.059 -0.251 0.000 0.904 275 L HN 0.274 nan 8.230 nan 0.000 0.435 276 K N -0.721 119.614 120.400 -0.109 0.000 2.057 276 K HA -0.193 4.128 4.320 0.002 0.000 0.207 276 K C 1.934 178.459 176.600 -0.124 0.000 1.049 276 K CA 1.742 57.943 56.287 -0.145 0.000 0.931 276 K CB -0.275 32.093 32.500 -0.221 0.000 0.714 276 K HN 0.238 nan 8.250 nan 0.000 0.440 277 W N 1.683 122.954 121.300 -0.049 0.000 2.338 277 W HA -0.097 4.564 4.660 0.002 0.000 0.304 277 W C 1.582 178.076 176.519 -0.042 0.000 1.212 277 W CA 0.746 58.081 57.345 -0.017 0.000 1.264 277 W CB -0.861 28.622 29.460 0.038 0.000 1.142 277 W HN 0.115 nan 8.180 nan 0.000 0.512 281 A N 1.002 123.868 122.820 0.077 0.000 1.902 281 A HA 0.403 4.724 4.320 0.002 0.000 0.217 281 A C 1.802 179.399 177.584 0.022 0.000 1.181 281 A CA 1.892 53.964 52.037 0.058 0.000 0.623 281 A CB -1.344 17.696 19.000 0.066 0.000 0.818 281 A HN 1.607 nan 8.150 nan 0.000 0.443 285 N N 1.465 120.159 118.700 -0.009 0.000 2.069 285 N HA -0.074 4.667 4.740 0.002 0.000 0.191 285 N C 1.731 177.244 175.510 0.006 0.000 1.031 285 N CA 2.575 55.620 53.050 -0.008 0.000 0.852 285 N CB -0.216 38.273 38.487 0.004 0.000 1.018 285 N HN 0.599 nan 8.380 nan 0.000 0.423 286 A N -0.125 122.696 122.820 0.001 0.000 2.070 286 A HA -0.132 4.189 4.320 0.002 0.000 0.220 286 A C 1.987 179.577 177.584 0.010 0.000 1.159 286 A CA 1.188 53.227 52.037 0.003 0.000 0.656 286 A CB -0.460 18.533 19.000 -0.013 0.000 0.800 286 A HN 0.533 nan 8.150 nan 0.000 0.453 287 Q N -0.283 119.527 119.800 0.017 0.000 2.378 287 Q HA 0.002 4.343 4.340 0.002 0.000 0.205 287 Q C -0.104 175.913 176.000 0.028 0.000 0.954 287 Q CA 0.349 56.168 55.803 0.027 0.000 0.901 287 Q CB 0.164 28.930 28.738 0.048 0.000 0.981 287 Q HN 0.533 nan 8.270 nan 0.000 0.483 288 E N 1.059 121.277 120.200 0.029 0.000 2.266 288 E HA 0.195 4.546 4.350 0.002 0.000 0.277 288 E C -0.409 176.232 176.600 0.068 0.000 1.018 288 E CA -0.313 56.124 56.400 0.062 0.000 0.840 288 E CB 1.263 31.016 29.700 0.087 0.000 1.082 288 E HN 0.038 nan 8.360 nan 0.000 0.395 292 G N 2.110 110.961 108.800 0.086 0.000 2.272 292 G HA2 -0.179 3.782 3.960 0.002 0.000 0.280 292 G HA3 -0.179 3.782 3.960 0.002 0.000 0.280 292 G C -0.253 174.740 174.900 0.155 0.000 1.067 292 G CA 0.743 45.899 45.100 0.093 0.000 0.902 292 G HN 1.199 nan 8.290 nan 0.000 0.500 293 H N -1.651 117.433 119.070 0.022 0.000 3.029 293 H HA 0.566 5.123 4.556 0.002 0.000 0.358 293 H C -0.829 174.510 175.328 0.019 0.000 1.129 293 H CA -0.206 55.855 56.048 0.021 0.000 1.230 293 H CB 2.509 32.282 29.762 0.019 0.000 1.827 293 H HN 0.794 nan 8.280 nan 0.000 0.530 294 V N 1.748 121.370 119.914 -0.487 0.000 2.925 294 V HA 0.352 4.473 4.120 0.002 0.000 0.311 294 V C -0.590 175.214 176.094 -0.482 0.000 1.104 294 V CA -1.000 61.048 62.300 -0.419 0.000 0.954 294 V CB 1.978 33.706 31.823 -0.158 0.000 1.022 294 V HN 0.762 nan 8.190 nan 0.000 0.427 295 D N 2.509 122.716 120.400 -0.322 0.000 2.339 295 D HA 0.235 4.876 4.640 0.002 0.000 0.241 295 D C 0.773 177.003 176.300 -0.117 0.000 1.183 295 D CA 0.205 54.100 54.000 -0.174 0.000 0.859 295 D CB 1.764 42.495 40.800 -0.114 0.000 1.067 295 D HN 0.529 nan 8.370 nan 0.000 0.484 296 V N 4.804 124.665 119.914 -0.089 0.000 2.720 296 V HA -0.160 3.961 4.120 0.002 0.000 0.256 296 V C 1.711 177.769 176.094 -0.060 0.000 1.082 296 V CA 1.657 63.919 62.300 -0.063 0.000 1.101 296 V CB -0.161 31.628 31.823 -0.056 0.000 0.693 296 V HN 0.495 nan 8.190 nan 0.000 0.479 297 E N 0.256 120.413 120.200 -0.072 0.000 2.107 297 E HA -0.138 4.213 4.350 0.002 0.000 0.191 297 E C 2.025 178.536 176.600 -0.149 0.000 0.982 297 E CA 1.058 57.407 56.400 -0.086 0.000 0.809 297 E CB -0.444 29.215 29.700 -0.068 0.000 0.756 297 E HN 0.635 nan 8.360 nan 0.000 0.459 298 N N 0.662 119.257 118.700 -0.175 0.000 2.120 298 N HA -0.111 4.630 4.740 0.002 0.000 0.188 298 N C 2.059 177.316 175.510 -0.421 0.000 1.024 298 N CA 0.761 53.616 53.050 -0.325 0.000 0.852 298 N CB -0.361 38.002 38.487 -0.206 0.000 1.003 298 N HN 0.002 nan 8.380 nan 0.000 0.424 299 V N 1.674 121.489 119.914 -0.165 0.000 2.255 299 V HA -0.226 3.895 4.120 0.002 0.000 0.247 299 V C 2.206 178.210 176.094 -0.149 0.000 1.051 299 V CA 1.584 63.846 62.300 -0.064 0.000 1.018 299 V CB -0.414 31.422 31.823 0.023 0.000 0.641 299 V HN 0.298 nan 8.190 nan 0.000 0.445 300 K N -0.127 120.186 120.400 -0.146 0.000 2.103 300 K HA -0.200 4.121 4.320 0.002 0.000 0.207 300 K C 2.231 178.721 176.600 -0.182 0.000 1.048 300 K CA 1.472 57.659 56.287 -0.166 0.000 0.930 300 K CB -0.199 32.252 32.500 -0.082 0.000 0.716 300 K HN 0.436 nan 8.250 nan 0.000 0.444 301 K N -0.302 119.970 120.400 -0.213 0.000 2.097 301 K HA -0.095 4.226 4.320 0.002 0.000 0.205 301 K C 1.966 178.474 176.600 -0.154 0.000 1.050 301 K CA 0.978 57.144 56.287 -0.202 0.000 0.938 301 K CB -0.064 32.282 32.500 -0.256 0.000 0.718 301 K HN 0.213 nan 8.250 nan 0.000 0.442 302 H N 0.870 119.872 119.070 -0.114 0.000 2.423 302 H HA 0.005 4.562 4.556 0.002 0.000 0.297 302 H C 1.131 176.367 175.328 -0.153 0.000 1.075 302 H CA 0.580 56.559 56.048 -0.115 0.000 1.342 302 H CB -0.465 29.234 29.762 -0.105 0.000 1.395 302 H HN 0.045 nan 8.280 nan 0.000 0.530 306 I N 2.067 122.614 120.570 -0.039 0.000 2.385 306 I HA 0.230 4.401 4.170 0.002 0.000 0.294 306 I C -0.228 175.870 176.117 -0.033 0.000 0.988 306 I CA -0.388 60.885 61.300 -0.045 0.000 1.265 306 I CB 1.121 39.080 38.000 -0.068 0.000 1.388 306 I HN -0.274 nan 8.210 nan 0.000 0.480 307 Q N 5.980 125.771 119.800 -0.016 0.000 2.322 307 Q HA 0.458 4.799 4.340 0.002 0.000 0.265 307 Q C -0.852 175.162 176.000 0.022 0.000 0.985 307 Q CA -0.734 55.071 55.803 0.004 0.000 0.849 307 Q CB 2.477 31.222 28.738 0.011 0.000 1.274 307 Q HN 0.350 nan 8.270 nan 0.000 0.449 308 V N 2.868 122.804 119.914 0.037 0.000 2.370 308 V HA 0.352 4.473 4.120 0.002 0.000 0.279 308 V C -0.074 176.102 176.094 0.138 0.000 1.029 308 V CA -0.642 61.706 62.300 0.081 0.000 0.870 308 V CB 1.604 33.456 31.823 0.049 0.000 0.984 308 V HN 0.482 nan 8.190 nan 0.000 0.451 309 V N 5.012 125.029 119.914 0.171 0.000 2.378 309 V HA 0.344 4.465 4.120 0.002 0.000 0.288 309 V C 0.195 176.403 176.094 0.190 0.000 1.016 309 V CA -0.765 61.625 62.300 0.150 0.000 0.840 309 V CB 1.607 33.488 31.823 0.097 0.000 0.994 309 V HN 0.883 nan 8.190 nan 0.000 0.431 310 E N 4.695 124.979 120.200 0.141 0.000 2.316 310 E HA 0.386 4.737 4.350 0.002 0.000 0.275 310 E C -0.681 175.922 176.600 0.006 0.000 1.029 310 E CA -0.115 56.297 56.400 0.020 0.000 0.871 310 E CB 1.308 31.000 29.700 -0.012 0.000 1.022 310 E HN 0.532 nan 8.360 nan 0.000 0.418 311 I N 2.043 122.604 120.570 -0.015 0.000 2.488 311 I HA 0.276 4.447 4.170 0.002 0.000 0.299 311 I C 0.464 176.575 176.117 -0.010 0.000 0.984 311 I CA -0.969 60.333 61.300 0.004 0.000 1.250 311 I CB 1.481 39.495 38.000 0.023 0.000 1.389 311 I HN 0.507 nan 8.210 nan 0.000 0.488 312 A N 6.009 128.819 122.820 -0.016 0.000 2.540 312 A HA 0.358 4.679 4.320 0.002 0.000 0.239 312 A C 0.050 177.627 177.584 -0.011 0.000 1.061 312 A CA 0.166 52.194 52.037 -0.016 0.000 0.758 312 A CB 0.022 19.010 19.000 -0.019 0.000 0.991 312 A HN 0.764 nan 8.150 nan 0.000 0.502 313 K N 0.000 120.400 120.400 0.000 0.000 2.780 313 K HA 0.000 4.321 4.320 0.002 0.000 0.191 313 K CA 0.000 56.299 56.287 0.020 0.000 0.838 313 K CB 0.000 32.508 32.500 0.013 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543