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_A 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 EIAKEGHHH 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 0.000 174.544 174.600 -0.093 0.000 1.055 0 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 0 S CB 0.000 63.131 63.200 -0.114 0.000 0.593 1 L N 2.034 123.209 121.223 -0.080 0.000 2.410 1 L HA 0.584 4.924 4.340 0.001 0.000 0.273 1 L C -0.825 176.003 176.870 -0.071 0.000 1.144 1 L CA -0.025 54.775 54.840 -0.067 0.000 0.863 1 L CB -0.184 41.834 42.059 -0.067 0.000 1.140 1 L HN 0.685 nan 8.230 nan 0.000 0.463 2 I N 5.919 126.457 120.570 -0.052 0.000 2.321 2 I HA 0.293 4.464 4.170 0.001 0.000 0.291 2 I C -0.549 175.548 176.117 -0.032 0.000 0.998 2 I CA -0.721 60.553 61.300 -0.042 0.000 1.227 2 I CB 1.551 39.537 38.000 -0.024 0.000 1.368 2 I HN 0.250 nan 8.210 nan 0.000 0.466 3 V N 5.189 125.080 119.914 -0.038 0.000 2.383 3 V HA 0.306 4.427 4.120 0.001 0.000 0.275 3 V C 0.512 176.616 176.094 0.017 0.000 1.036 3 V CA -0.485 61.798 62.300 -0.028 0.000 0.889 3 V CB 1.445 33.230 31.823 -0.063 0.000 0.985 3 V HN 0.847 nan 8.190 nan 0.000 0.459 4 T N 2.605 117.169 114.554 0.017 0.000 2.907 4 T HA 0.741 5.091 4.350 0.001 0.000 0.284 4 T C -0.627 174.104 174.700 0.053 0.000 1.004 4 T CA -0.665 61.459 62.100 0.040 0.000 1.063 4 T CB 1.679 70.571 68.868 0.040 0.000 0.992 4 T HN 0.293 nan 8.240 nan 0.000 0.483 5 V N 3.247 123.212 119.914 0.085 0.000 2.487 5 V HA 0.630 4.750 4.120 0.001 0.000 0.298 5 V C 0.180 176.339 176.094 0.108 0.000 1.028 5 V CA -0.570 61.801 62.300 0.119 0.000 0.860 5 V CB 1.569 33.492 31.823 0.165 0.000 0.991 5 V HN 1.223 nan 8.190 nan 0.000 0.427 9 P HA 0.299 nan 4.420 nan 0.000 0.275 9 P C -0.586 176.728 177.300 0.024 0.000 1.266 9 P CA 0.047 63.176 63.100 0.047 0.000 0.793 9 P CB 1.021 32.734 31.700 0.021 0.000 1.074 10 S N -1.554 114.164 115.700 0.031 0.000 2.570 10 S HA 0.520 4.990 4.470 0.001 0.000 0.270 10 S C -0.525 174.111 174.600 0.060 0.000 1.149 10 S CA -0.959 57.263 58.200 0.035 0.000 0.837 10 S CB 0.534 63.751 63.200 0.029 0.000 1.124 10 S HN 0.264 nan 8.310 nan 0.000 0.465 11 I N 2.086 122.702 120.570 0.078 0.000 2.363 11 I HA 0.204 4.374 4.170 0.001 0.000 0.292 11 I C -0.634 175.505 176.117 0.038 0.000 1.075 11 I CA -0.239 61.113 61.300 0.087 0.000 1.333 11 I CB 0.168 38.201 38.000 0.055 0.000 1.415 11 I HN 0.557 nan 8.210 nan 0.000 0.502 12 D N 7.995 128.418 120.400 0.038 0.000 2.352 12 D HA 0.359 4.999 4.640 0.001 0.000 0.245 12 D C 0.010 176.287 176.300 -0.039 0.000 1.224 12 D CA 0.100 54.104 54.000 0.007 0.000 0.879 12 D CB 0.802 41.613 40.800 0.019 0.000 1.057 12 D HN 0.293 nan 8.370 nan 0.000 0.491 13 I N 1.397 121.917 120.570 -0.084 0.000 2.331 13 I HA 0.207 4.377 4.170 0.001 0.000 0.292 13 I C 0.408 176.371 176.117 -0.257 0.000 0.998 13 I CA -0.473 60.699 61.300 -0.213 0.000 1.267 13 I CB 1.460 39.309 38.000 -0.251 0.000 1.386 13 I HN 0.110 nan 8.210 nan 0.000 0.476 14 S N 6.098 121.603 115.700 -0.325 0.000 2.605 14 S HA 0.551 5.022 4.470 0.001 0.000 0.308 14 S C -1.158 173.263 174.600 -0.298 0.000 1.113 14 S CA -0.397 57.675 58.200 -0.212 0.000 1.049 14 S CB 0.457 63.605 63.200 -0.086 0.000 1.001 14 S HN 0.360 nan 8.310 nan 0.000 0.480 15 Y N 4.275 124.586 120.300 0.020 0.000 2.335 15 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 15 Y C 0.052 175.968 175.900 0.026 0.000 0.977 15 Y CA -0.933 57.176 58.100 0.015 0.000 1.114 15 Y CB 1.210 39.673 38.460 0.004 0.000 1.182 15 Y HN 0.412 nan 8.280 nan 0.000 0.463 16 L N 5.900 127.224 121.223 0.168 0.000 2.260 16 L HA 0.468 4.808 4.340 0.001 0.000 0.289 16 L C -0.714 176.221 176.870 0.109 0.000 1.057 16 L CA -0.274 54.635 54.840 0.116 0.000 0.811 16 L CB 0.548 42.651 42.059 0.074 0.000 1.184 16 L HN 0.531 nan 8.230 nan 0.000 0.429 17 L N 2.649 123.932 121.223 0.100 0.000 2.381 17 L HA 0.303 4.643 4.340 0.001 0.000 0.268 17 L C 0.369 177.272 176.870 0.055 0.000 0.997 17 L CA -0.611 54.273 54.840 0.072 0.000 0.818 17 L CB 2.340 44.426 42.059 0.044 0.000 1.310 17 L HN 0.564 nan 8.230 nan 0.000 0.416 18 D N -1.333 119.082 120.400 0.024 0.000 2.249 18 D HA -0.031 4.609 4.640 0.001 0.000 0.205 18 D C -0.101 175.988 176.300 -0.352 0.000 0.962 18 D CA 0.928 54.859 54.000 -0.115 0.000 0.860 18 D CB 0.126 40.880 40.800 -0.077 0.000 0.955 18 D HN 0.455 nan 8.370 nan 0.000 0.505 19 H N -1.035 118.070 119.070 0.058 0.000 2.877 19 H HA 0.443 4.999 4.556 0.000 0.000 0.347 19 H C -1.598 173.735 175.328 0.008 0.000 1.042 19 H CA -0.968 55.113 56.048 0.055 0.000 1.276 19 H CB 1.870 31.649 29.762 0.029 0.000 1.681 19 H HN -0.046 nan 8.280 nan 0.000 0.521 20 L N 3.448 124.723 121.223 0.087 0.000 2.255 20 L HA 0.367 4.707 4.340 0.001 0.000 0.289 20 L C -0.675 176.191 176.870 -0.007 0.000 1.046 20 L CA -0.245 54.544 54.840 -0.085 0.000 0.816 20 L CB 0.191 41.994 42.059 -0.426 0.000 1.197 20 L HN 0.488 nan 8.230 nan 0.000 0.427 21 K N 5.679 126.069 120.400 -0.017 0.000 2.263 21 K HA 0.409 4.730 4.320 0.001 0.000 0.272 21 K C -0.935 175.647 176.600 -0.031 0.000 1.033 21 K CA -0.946 55.334 56.287 -0.011 0.000 0.884 21 K CB 1.321 33.812 32.500 -0.016 0.000 1.107 21 K HN 0.350 nan 8.250 nan 0.000 0.460 22 L N 2.485 123.696 121.223 -0.020 0.000 2.439 22 L HA 0.022 4.362 4.340 0.001 0.000 0.269 22 L C 0.798 177.654 176.870 -0.023 0.000 1.179 22 L CA 0.707 55.532 54.840 -0.024 0.000 0.828 22 L CB -0.033 42.020 42.059 -0.011 0.000 1.106 22 L HN 0.724 nan 8.230 nan 0.000 0.467 23 D N -0.230 120.154 120.400 -0.026 0.000 2.837 23 D HA -0.200 4.441 4.640 0.001 0.000 0.230 23 D C -0.064 176.219 176.300 -0.027 0.000 1.152 23 D CA 1.419 55.404 54.000 -0.024 0.000 0.736 23 D CB -0.554 40.235 40.800 -0.017 0.000 1.084 23 D HN 0.830 nan 8.370 nan 0.000 0.429 24 T N -3.081 111.452 114.554 -0.034 0.000 2.762 24 T HA 0.568 4.918 4.350 0.001 0.000 0.301 24 T C -0.970 173.703 174.700 -0.045 0.000 1.299 24 T CA -0.329 61.750 62.100 -0.035 0.000 1.005 24 T CB 1.399 70.248 68.868 -0.032 0.000 1.377 24 T HN -0.080 nan 8.240 nan 0.000 0.504 25 V N 4.016 123.904 119.914 -0.044 0.000 2.488 25 V HA 0.397 4.518 4.120 0.001 0.000 0.277 25 V C 0.289 176.350 176.094 -0.055 0.000 1.046 25 V CA -0.483 61.786 62.300 -0.052 0.000 0.986 25 V CB 0.743 32.540 31.823 -0.043 0.000 0.989 25 V HN 0.745 nan 8.190 nan 0.000 0.475 26 N N 5.460 124.114 118.700 -0.076 0.000 2.392 26 N HA 0.516 5.256 4.740 0.001 0.000 0.283 26 N C -0.660 174.800 175.510 -0.083 0.000 1.003 26 N CA -0.708 52.297 53.050 -0.075 0.000 0.892 26 N CB 2.390 40.817 38.487 -0.100 0.000 1.193 26 N HN 0.555 nan 8.380 nan 0.000 0.487 27 R N 0.383 120.853 120.500 -0.050 0.000 2.664 27 R HA 0.635 4.975 4.340 0.001 0.000 0.286 27 R C -0.383 175.908 176.300 -0.015 0.000 0.967 27 R CA -0.617 55.461 56.100 -0.037 0.000 0.933 27 R CB 2.087 32.374 30.300 -0.020 0.000 1.146 27 R HN 0.416 nan 8.270 nan 0.000 0.468 28 T N -0.705 113.851 114.554 0.003 0.000 2.977 28 T HA 0.131 4.481 4.350 0.001 0.000 0.345 28 T C -0.182 174.556 174.700 0.063 0.000 1.562 28 T CA -0.605 61.520 62.100 0.041 0.000 1.090 28 T CB 1.226 70.135 68.868 0.068 0.000 1.383 28 T HN 0.600 nan 8.240 nan 0.000 0.484 29 S N 2.343 118.079 115.700 0.059 0.000 2.539 29 S HA 0.189 4.659 4.470 0.001 0.000 0.221 29 S C 0.390 175.027 174.600 0.062 0.000 0.987 29 S CA -0.401 57.832 58.200 0.056 0.000 0.929 29 S CB 0.209 63.431 63.200 0.036 0.000 0.832 29 S HN 0.653 nan 8.310 nan 0.000 0.492 30 Q N 2.375 122.221 119.800 0.078 0.000 2.844 30 Q HA 0.402 4.742 4.340 0.001 0.000 0.235 30 Q C -0.938 175.110 176.000 0.080 0.000 1.336 30 Q CA 0.015 55.858 55.803 0.068 0.000 1.026 30 Q CB 0.576 29.355 28.738 0.067 0.000 1.513 30 Q HN 0.299 nan 8.270 nan 0.000 0.577 31 V N 1.179 121.117 119.914 0.040 0.000 2.588 31 V HA 0.520 4.641 4.120 0.001 0.000 0.304 31 V C 0.039 176.089 176.094 -0.074 0.000 1.042 31 V CA -0.627 61.647 62.300 -0.044 0.000 0.877 31 V CB 2.222 34.038 31.823 -0.013 0.000 0.996 31 V HN 0.392 nan 8.190 nan 0.000 0.425 32 T N 4.497 118.976 114.554 -0.125 0.000 2.863 32 T HA 0.567 4.918 4.350 0.001 0.000 0.285 32 T C -0.683 173.955 174.700 -0.103 0.000 1.009 32 T CA -0.802 61.251 62.100 -0.078 0.000 0.989 32 T CB 1.476 70.315 68.868 -0.048 0.000 1.004 32 T HN 0.612 nan 8.240 nan 0.000 0.455 33 K N 2.664 123.044 120.400 -0.032 0.000 2.579 33 K HA 0.576 4.897 4.320 0.001 0.000 0.250 33 K C -0.612 176.074 176.600 0.144 0.000 0.952 33 K CA -0.812 55.474 56.287 -0.002 0.000 0.857 33 K CB 1.740 34.192 32.500 -0.080 0.000 1.123 33 K HN 0.772 nan 8.250 nan 0.000 0.433 34 T N -0.623 114.001 114.554 0.116 0.000 2.906 34 T HA 0.496 4.846 4.350 0.001 0.000 0.295 34 T C -2.949 171.823 174.700 0.120 0.000 1.061 34 T CA -2.748 59.420 62.100 0.113 0.000 1.000 34 T CB 1.856 70.751 68.868 0.044 0.000 1.103 34 T HN 0.068 nan 8.240 nan 0.000 0.486 35 P HA 0.437 nan 4.420 nan 0.000 0.267 35 P C 0.052 177.385 177.300 0.054 0.000 1.205 35 P CA 0.294 63.428 63.100 0.056 0.000 0.765 35 P CB 0.432 32.131 31.700 -0.002 0.000 0.828 36 G N 0.930 109.764 108.800 0.056 0.000 2.798 36 G HA2 0.746 4.706 3.960 0.001 0.000 0.286 36 G HA3 0.746 4.706 3.960 0.001 0.000 0.286 36 G C -0.641 174.294 174.900 0.058 0.000 1.389 36 G CA -0.669 44.463 45.100 0.054 0.000 0.894 36 G HN 0.746 nan 8.290 nan 0.000 0.488 37 G N -0.963 107.872 108.800 0.058 0.000 2.674 37 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 37 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 37 G C 0.483 175.426 174.900 0.071 0.000 1.195 37 G CA 0.202 45.341 45.100 0.066 0.000 0.776 37 G HN 0.765 nan 8.290 nan 0.000 0.654 38 K N 0.641 121.082 120.400 0.068 0.000 2.044 38 K HA -0.137 4.183 4.320 0.001 0.000 0.210 38 K C 2.784 179.426 176.600 0.069 0.000 1.049 38 K CA 2.087 58.412 56.287 0.064 0.000 0.927 38 K CB -0.244 32.293 32.500 0.060 0.000 0.713 38 K HN 0.792 nan 8.250 nan 0.000 0.443 39 G N 0.867 109.716 108.800 0.082 0.000 2.448 39 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 39 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 39 G C 1.402 176.364 174.900 0.104 0.000 1.127 39 G CA 0.457 45.610 45.100 0.089 0.000 0.766 39 G HN 0.111 nan 8.290 nan 0.000 0.552 40 L N 0.171 121.463 121.223 0.115 0.000 2.270 40 L HA 0.032 4.372 4.340 0.001 0.000 0.210 40 L C 2.545 179.465 176.870 0.084 0.000 1.104 40 L CA 0.196 55.103 54.840 0.113 0.000 0.804 40 L CB -0.295 41.832 42.059 0.113 0.000 0.937 40 L HN 0.086 nan 8.230 nan 0.000 0.450 41 N N 0.134 118.879 118.700 0.074 0.000 2.069 41 N HA -0.169 4.571 4.740 0.001 0.000 0.191 41 N C 1.894 177.443 175.510 0.065 0.000 1.031 41 N CA 1.364 54.454 53.050 0.067 0.000 0.852 41 N CB -0.652 37.870 38.487 0.059 0.000 1.018 41 N HN 0.072 nan 8.380 nan 0.000 0.423 42 V N 1.143 121.094 119.914 0.061 0.000 2.287 42 V HA -0.239 3.881 4.120 0.001 0.000 0.248 42 V C 2.241 178.371 176.094 0.060 0.000 1.053 42 V CA 2.018 64.349 62.300 0.053 0.000 1.027 42 V CB -1.136 30.715 31.823 0.047 0.000 0.646 42 V HN 0.366 nan 8.190 nan 0.000 0.447 43 T N -0.218 114.378 114.554 0.070 0.000 2.684 43 T HA -0.234 4.116 4.350 0.001 0.000 0.267 43 T C 2.072 176.824 174.700 0.088 0.000 1.036 43 T CA 1.835 63.979 62.100 0.074 0.000 1.148 43 T CB -0.271 68.645 68.868 0.080 0.000 0.863 43 T HN 0.435 nan 8.240 nan 0.000 0.436 44 R N 0.278 120.830 120.500 0.086 0.000 2.092 44 R HA 0.005 4.345 4.340 0.001 0.000 0.231 44 R C 2.541 178.918 176.300 0.129 0.000 1.119 44 R CA 0.812 56.978 56.100 0.110 0.000 0.970 44 R CB -0.624 29.733 30.300 0.093 0.000 0.864 44 R HN 0.228 nan 8.270 nan 0.000 0.440 45 V N 1.311 121.275 119.914 0.084 0.000 2.295 45 V HA -0.230 3.890 4.120 0.001 0.000 0.246 45 V C 2.211 178.309 176.094 0.007 0.000 1.049 45 V CA 1.715 64.038 62.300 0.038 0.000 1.024 45 V CB -0.393 31.442 31.823 0.020 0.000 0.648 45 V HN 0.272 nan 8.190 nan 0.000 0.447 46 I N -0.605 119.983 120.570 0.031 0.000 2.208 46 I HA -0.304 3.866 4.170 0.001 0.000 0.245 46 I C 2.558 178.696 176.117 0.035 0.000 1.097 46 I CA 1.971 63.282 61.300 0.018 0.000 1.363 46 I CB -0.679 37.356 38.000 0.058 0.000 1.051 46 I HN 0.442 nan 8.210 nan 0.000 0.413 47 H N 1.171 120.237 119.070 -0.006 0.000 2.319 47 H HA -0.207 4.349 4.556 0.000 0.000 0.299 47 H C 1.682 177.001 175.328 -0.015 0.000 1.092 47 H CA 2.047 58.095 56.048 0.000 0.000 1.302 47 H CB 0.104 29.877 29.762 0.019 0.000 1.373 47 H HN 0.297 nan 8.280 nan 0.000 0.497 48 D N 0.643 121.045 120.400 0.004 0.000 2.149 48 D HA -0.124 4.516 4.640 0.001 0.000 0.198 48 D C 2.403 178.613 176.300 -0.150 0.000 0.990 48 D CA 0.589 54.553 54.000 -0.059 0.000 0.839 48 D CB -0.266 40.530 40.800 -0.007 0.000 0.948 48 D HN 0.396 nan 8.370 nan 0.000 0.460 49 L N -0.680 120.417 121.223 -0.210 0.000 2.376 49 L HA 0.063 4.404 4.340 0.001 0.000 0.219 49 L C 1.559 178.217 176.870 -0.354 0.000 1.133 49 L CA 0.721 55.326 54.840 -0.391 0.000 0.816 49 L CB -0.155 41.466 42.059 -0.731 0.000 0.933 49 L HN 0.174 nan 8.230 nan 0.000 0.449 50 G N -0.463 108.214 108.800 -0.205 0.000 2.131 50 G HA2 -0.188 3.772 3.960 0.001 0.000 0.223 50 G HA3 -0.188 3.772 3.960 0.001 0.000 0.223 50 G C 0.480 175.402 174.900 0.036 0.000 0.990 50 G CA -0.253 44.788 45.100 -0.098 0.000 0.671 50 G HN 0.509 nan 8.290 nan 0.000 0.521 51 G N -0.574 108.270 108.800 0.073 0.000 2.572 51 G HA2 0.457 4.418 3.960 0.001 0.000 0.261 51 G HA3 0.457 4.418 3.960 0.001 0.000 0.261 51 G C -0.491 174.448 174.900 0.065 0.000 1.197 51 G CA 0.269 45.464 45.100 0.158 0.000 0.870 51 G HN 0.254 nan 8.290 nan 0.000 0.548 52 D N -0.362 120.057 120.400 0.033 0.000 2.411 52 D HA 0.373 5.014 4.640 0.001 0.000 0.225 52 D C -0.550 175.763 176.300 0.022 0.000 1.156 52 D CA -0.054 53.957 54.000 0.018 0.000 0.874 52 D CB 1.075 41.863 40.800 -0.020 0.000 1.034 52 D HN 0.134 nan 8.370 nan 0.000 0.502 53 V N 5.067 125.012 119.914 0.052 0.000 2.962 53 V HA 0.660 4.780 4.120 0.001 0.000 0.313 53 V C -1.078 175.031 176.094 0.024 0.000 1.099 53 V CA -0.891 61.433 62.300 0.041 0.000 0.971 53 V CB 2.095 33.961 31.823 0.072 0.000 1.028 53 V HN 0.548 nan 8.190 nan 0.000 0.430 54 I N 4.574 125.143 120.570 -0.003 0.000 2.607 54 I HA 0.820 4.991 4.170 0.001 0.000 0.290 54 I C -0.219 175.871 176.117 -0.045 0.000 1.129 54 I CA -0.505 60.782 61.300 -0.021 0.000 1.042 54 I CB 1.864 39.841 38.000 -0.039 0.000 1.242 54 I HN 0.817 nan 8.210 nan 0.000 0.421 55 A N 5.131 127.918 122.820 -0.055 0.000 2.301 55 A HA 0.725 5.046 4.320 0.001 0.000 0.298 55 A C -0.275 177.000 177.584 -0.516 0.000 1.185 55 A CA -0.197 51.755 52.037 -0.141 0.000 0.830 55 A CB 1.209 20.251 19.000 0.070 0.000 1.112 55 A HN 0.719 nan 8.150 nan 0.000 0.508 56 T N 0.491 114.691 114.554 -0.589 0.000 2.831 56 T HA 0.863 5.213 4.350 0.001 0.000 0.287 56 T C 0.218 174.539 174.700 -0.632 0.000 1.070 56 T CA 0.567 62.189 62.100 -0.797 0.000 1.010 56 T CB 1.549 70.321 68.868 -0.159 0.000 1.264 56 T HN 2.291 nan 8.240 nan 0.000 0.532 57 G N -0.180 108.566 108.800 -0.089 0.000 2.291 57 G HA2 0.344 4.304 3.960 0.001 0.000 0.249 57 G HA3 0.344 4.304 3.960 0.001 0.000 0.249 57 G C -1.251 173.892 174.900 0.406 0.000 1.340 57 G CA 0.016 45.249 45.100 0.220 0.000 1.017 57 G HN 1.626 nan 8.290 nan 0.000 0.470 58 V N -1.590 118.520 119.914 0.325 0.000 2.604 58 V HA 0.929 5.050 4.120 0.001 0.000 0.305 58 V C -0.285 175.905 176.094 0.161 0.000 1.043 58 V CA -0.969 61.471 62.300 0.233 0.000 0.888 58 V CB 1.370 33.201 31.823 0.014 0.000 0.995 58 V HN 0.930 nan 8.190 nan 0.000 0.429 59 L N 3.688 124.963 121.223 0.087 0.000 2.401 59 L HA 0.976 5.316 4.340 0.001 0.000 0.266 59 L C 0.334 177.193 176.870 -0.019 0.000 0.991 59 L CA -0.420 54.390 54.840 -0.050 0.000 0.818 59 L CB 2.460 44.401 42.059 -0.197 0.000 1.321 59 L HN 1.006 nan 8.230 nan 0.000 0.413 60 G N 0.239 109.022 108.800 -0.028 0.000 2.638 60 G HA2 0.629 4.589 3.960 0.001 0.000 0.302 60 G HA3 0.629 4.589 3.960 0.001 0.000 0.302 60 G C -0.242 174.638 174.900 -0.033 0.000 1.365 60 G CA -0.059 45.022 45.100 -0.031 0.000 0.987 60 G HN 0.964 nan 8.290 nan 0.000 0.495 61 G N 0.307 109.049 108.800 -0.097 0.000 2.645 61 G HA2 -0.172 3.788 3.960 0.001 0.000 0.246 61 G HA3 -0.172 3.788 3.960 0.001 0.000 0.246 61 G C 0.689 175.467 174.900 -0.203 0.000 1.322 61 G CA 0.464 45.459 45.100 -0.174 0.000 0.898 61 G HN 0.854 nan 8.290 nan 0.000 0.573 62 F N -0.263 119.744 119.950 0.095 0.000 2.259 62 F HA 0.091 4.619 4.527 0.000 0.000 0.298 62 F C 2.656 178.478 175.800 0.038 0.000 1.088 62 F CA 2.116 60.147 58.000 0.052 0.000 1.358 62 F CB -0.530 38.475 39.000 0.009 0.000 1.040 62 F HN 0.519 nan 8.300 nan 0.000 0.505 63 H N -0.528 118.643 119.070 0.169 0.000 2.353 63 H HA -0.048 4.508 4.556 0.001 0.000 0.300 63 H C 2.541 177.931 175.328 0.103 0.000 1.090 63 H CA 1.400 57.511 56.048 0.105 0.000 1.327 63 H CB -0.966 28.821 29.762 0.042 0.000 1.383 63 H HN 0.245 nan 8.280 nan 0.000 0.508 64 G N 0.140 109.029 108.800 0.147 0.000 2.418 64 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 64 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 64 G C 1.938 176.838 174.900 0.000 0.000 1.158 64 G CA 0.986 46.099 45.100 0.021 0.000 0.771 64 G HN 0.542 nan 8.290 nan 0.000 0.545 65 A N 0.340 123.176 122.820 0.026 0.000 1.933 65 A HA 0.038 4.358 4.320 0.001 0.000 0.218 65 A C 2.147 179.763 177.584 0.053 0.000 1.175 65 A CA 1.600 53.648 52.037 0.019 0.000 0.628 65 A CB -0.527 18.486 19.000 0.022 0.000 0.814 65 A HN 0.451 nan 8.150 nan 0.000 0.444 66 F N 0.678 120.613 119.950 -0.026 0.000 2.102 66 F HA -0.165 4.362 4.527 0.000 0.000 0.298 66 F C 1.945 177.713 175.800 -0.053 0.000 1.105 66 F CA 1.831 59.808 58.000 -0.038 0.000 1.239 66 F CB -0.241 38.724 39.000 -0.057 0.000 0.991 66 F HN 0.185 nan 8.300 nan 0.000 0.474 67 I N 0.476 121.043 120.570 -0.005 0.000 2.163 67 I HA -0.343 3.827 4.170 0.001 0.000 0.243 67 I C 2.737 178.719 176.117 -0.225 0.000 1.085 67 I CA 1.360 62.578 61.300 -0.136 0.000 1.347 67 I CB -1.025 36.921 38.000 -0.090 0.000 1.044 67 I HN 0.275 nan 8.210 nan 0.000 0.408 68 A N 0.498 123.206 122.820 -0.187 0.000 1.940 68 A HA -0.266 4.054 4.320 0.001 0.000 0.219 68 A C 2.186 179.690 177.584 -0.133 0.000 1.176 68 A CA 2.077 54.028 52.037 -0.143 0.000 0.631 68 A CB -0.917 18.026 19.000 -0.096 0.000 0.814 68 A HN 0.535 nan 8.150 nan 0.000 0.446 69 N N -0.693 117.904 118.700 -0.172 0.000 2.188 69 N HA -0.147 4.593 4.740 0.001 0.000 0.184 69 N C 1.459 176.828 175.510 -0.235 0.000 1.018 69 N CA 1.233 54.176 53.050 -0.177 0.000 0.858 69 N CB -0.090 38.298 38.487 -0.164 0.000 0.989 69 N HN 0.418 nan 8.380 nan 0.000 0.426 70 E N 1.097 121.073 120.200 -0.372 0.000 2.106 70 E HA -0.107 4.243 4.350 0.001 0.000 0.192 70 E C 2.229 178.713 176.600 -0.192 0.000 0.984 70 E CA 0.423 56.623 56.400 -0.335 0.000 0.806 70 E CB -0.233 29.189 29.700 -0.464 0.000 0.750 70 E HN 0.474 nan 8.360 nan 0.000 0.458 71 L N 0.874 122.002 121.223 -0.159 0.000 2.093 71 L HA -0.142 4.198 4.340 0.001 0.000 0.208 71 L C 2.705 179.519 176.870 -0.093 0.000 1.085 71 L CA 1.152 55.930 54.840 -0.103 0.000 0.755 71 L CB -0.443 41.587 42.059 -0.049 0.000 0.904 71 L HN 0.072 nan 8.230 nan 0.000 0.435 72 K N 1.019 121.369 120.400 -0.084 0.000 2.063 72 K HA -0.228 4.092 4.320 0.001 0.000 0.208 72 K C 2.096 178.659 176.600 -0.062 0.000 1.048 72 K CA 1.607 57.857 56.287 -0.062 0.000 0.928 72 K CB 0.051 32.520 32.500 -0.053 0.000 0.713 72 K HN 0.181 nan 8.250 nan 0.000 0.442 73 K N -0.148 120.205 120.400 -0.079 0.000 2.147 73 K HA -0.071 4.249 4.320 0.001 0.000 0.205 73 K C 1.770 178.339 176.600 -0.052 0.000 1.049 73 K CA 1.213 57.461 56.287 -0.065 0.000 0.936 73 K CB -0.024 32.427 32.500 -0.082 0.000 0.722 73 K HN 0.211 nan 8.250 nan 0.000 0.446 74 A N 0.983 123.761 122.820 -0.070 0.000 2.238 74 A HA -0.010 4.310 4.320 0.001 0.000 0.208 74 A C -0.028 177.515 177.584 -0.069 0.000 1.177 74 A CA 0.050 52.051 52.037 -0.059 0.000 0.804 74 A CB -0.200 18.747 19.000 -0.089 0.000 0.823 74 A HN 0.377 nan 8.150 nan 0.000 0.482 75 N N -0.868 117.795 118.700 -0.062 0.000 2.725 75 N HA -0.155 4.586 4.740 0.001 0.000 0.249 75 N C -0.482 174.950 175.510 -0.130 0.000 1.103 75 N CA 1.007 54.033 53.050 -0.040 0.000 0.707 75 N CB -1.331 37.182 38.487 0.043 0.000 1.043 75 N HN 0.615 nan 8.380 nan 0.000 0.553 76 I N 1.550 121.976 120.570 -0.239 0.000 2.337 76 I HA 0.175 4.346 4.170 0.001 0.000 0.291 76 I C -1.792 174.266 176.117 -0.098 0.000 1.046 76 I CA -1.599 59.517 61.300 -0.306 0.000 1.324 76 I CB 0.853 38.657 38.000 -0.327 0.000 1.409 76 I HN -0.229 nan 8.210 nan 0.000 0.494 77 P HA 0.055 nan 4.420 nan 0.000 0.268 77 P C -1.296 176.015 177.300 0.018 0.000 1.205 77 P CA -0.154 62.945 63.100 -0.003 0.000 0.771 77 P CB 0.430 32.133 31.700 0.005 0.000 0.858 78 Q N 1.155 120.981 119.800 0.043 0.000 2.456 78 Q HA 0.833 5.173 4.340 0.001 0.000 0.284 78 Q C -1.547 174.491 176.000 0.063 0.000 1.061 78 Q CA -1.389 54.471 55.803 0.095 0.000 0.799 78 Q CB 2.181 31.061 28.738 0.238 0.000 1.445 78 Q HN 0.288 nan 8.270 nan 0.000 0.411 79 A N 1.583 124.413 122.820 0.017 0.000 3.368 79 A HA 0.428 4.748 4.320 0.001 0.000 0.211 79 A C -1.401 176.176 177.584 -0.013 0.000 1.004 79 A CA -0.523 51.520 52.037 0.009 0.000 1.059 79 A CB -0.083 18.892 19.000 -0.042 0.000 1.298 79 A HN 0.534 nan 8.150 nan 0.000 0.613 80 F N 0.808 120.811 119.950 0.089 0.000 2.450 80 F HA 0.398 4.925 4.527 0.001 0.000 0.339 80 F C 1.326 177.203 175.800 0.129 0.000 1.146 80 F CA 0.950 59.029 58.000 0.132 0.000 1.267 80 F CB 0.963 40.021 39.000 0.095 0.000 1.178 80 F HN 0.201 nan 8.300 nan 0.000 0.585 81 T N 1.719 116.497 114.554 0.374 0.000 2.882 81 T HA 0.266 4.616 4.350 0.001 0.000 0.287 81 T C -0.193 174.636 174.700 0.215 0.000 0.992 81 T CA -0.746 61.519 62.100 0.275 0.000 1.076 81 T CB 0.874 69.951 68.868 0.348 0.000 0.961 81 T HN 0.476 nan 8.240 nan 0.000 0.490 82 S N 2.564 118.344 115.700 0.134 0.000 2.565 82 S HA 0.545 5.016 4.470 0.001 0.000 0.276 82 S C 0.311 174.946 174.600 0.058 0.000 1.326 82 S CA -0.763 57.482 58.200 0.075 0.000 1.045 82 S CB -0.017 63.206 63.200 0.039 0.000 0.918 82 S HN 0.642 nan 8.310 nan 0.000 0.505 83 I N -0.585 120.001 120.570 0.027 0.000 3.002 83 I HA 0.661 4.831 4.170 0.001 0.000 0.310 83 I C 0.651 176.759 176.117 -0.015 0.000 1.087 83 I CA -1.130 60.174 61.300 0.006 0.000 1.017 83 I CB 1.700 39.696 38.000 -0.007 0.000 1.226 83 I HN 0.387 nan 8.210 nan 0.000 0.443 84 K N 1.782 122.171 120.400 -0.018 0.000 2.044 84 K HA 0.132 4.452 4.320 0.001 0.000 0.204 84 K C 0.424 177.008 176.600 -0.026 0.000 1.049 84 K CA 1.375 57.648 56.287 -0.024 0.000 0.945 84 K CB -0.061 32.429 32.500 -0.016 0.000 0.724 84 K HN 0.738 nan 8.250 nan 0.000 0.440 85 E N 1.529 121.714 120.200 -0.025 0.000 2.392 85 E HA 0.020 4.370 4.350 0.001 0.000 0.259 85 E C -0.525 176.058 176.600 -0.028 0.000 1.108 85 E CA -0.298 56.087 56.400 -0.025 0.000 0.916 85 E CB 0.547 30.227 29.700 -0.033 0.000 0.989 85 E HN 0.173 nan 8.360 nan 0.000 0.432 86 E N 1.595 121.779 120.200 -0.027 0.000 2.344 86 E HA 0.042 4.392 4.350 0.001 0.000 0.270 86 E C -0.441 176.119 176.600 -0.067 0.000 1.021 86 E CA 0.080 56.462 56.400 -0.030 0.000 0.887 86 E CB 0.839 30.505 29.700 -0.056 0.000 0.997 86 E HN 0.359 nan 8.360 nan 0.000 0.429 87 T N 3.531 118.068 114.554 -0.029 0.000 2.946 87 T HA -0.003 4.348 4.350 0.001 0.000 0.311 87 T C 0.835 175.478 174.700 -0.095 0.000 1.063 87 T CA 0.101 62.182 62.100 -0.031 0.000 1.139 87 T CB 0.275 69.152 68.868 0.015 0.000 0.994 87 T HN 0.394 nan 8.240 nan 0.000 0.547 88 R N 2.246 122.700 120.500 -0.076 0.000 2.577 88 R HA 0.315 4.655 4.340 0.001 0.000 0.269 88 R C -0.923 175.348 176.300 -0.049 0.000 1.084 88 R CA -0.763 55.279 56.100 -0.097 0.000 1.163 88 R CB 0.569 30.835 30.300 -0.057 0.000 1.100 88 R HN 0.431 nan 8.270 nan 0.000 0.547 89 D N 0.616 120.985 120.400 -0.051 0.000 2.193 89 D HA 0.244 4.884 4.640 0.001 0.000 0.249 89 D C -0.703 175.600 176.300 0.005 0.000 1.034 89 D CA -0.259 53.744 54.000 0.005 0.000 0.902 89 D CB 1.934 42.745 40.800 0.019 0.000 1.182 89 D HN 0.447 nan 8.370 nan 0.000 0.436 90 S N 1.146 116.855 115.700 0.014 0.000 2.519 90 S HA 0.446 4.916 4.470 0.001 0.000 0.309 90 S C -0.231 174.381 174.600 0.021 0.000 1.100 90 S CA -0.770 57.441 58.200 0.019 0.000 1.059 90 S CB 1.063 64.276 63.200 0.021 0.000 1.008 90 S HN 0.236 nan 8.310 nan 0.000 0.478 91 I N 2.841 123.436 120.570 0.042 0.000 2.339 91 I HA 0.557 4.727 4.170 0.001 0.000 0.290 91 I C 0.224 176.387 176.117 0.078 0.000 0.994 91 I CA -0.899 60.445 61.300 0.073 0.000 1.191 91 I CB 0.725 38.797 38.000 0.121 0.000 1.343 91 I HN 0.681 nan 8.210 nan 0.000 0.458 92 A N 8.026 130.890 122.820 0.073 0.000 2.304 92 A HA 0.819 5.139 4.320 0.001 0.000 0.314 92 A C -0.506 177.167 177.584 0.148 0.000 1.187 92 A CA -0.473 51.616 52.037 0.087 0.000 0.810 92 A CB 0.737 19.767 19.000 0.050 0.000 1.183 92 A HN 0.621 nan 8.150 nan 0.000 0.487 93 I N 3.573 124.246 120.570 0.170 0.000 2.355 93 I HA 0.269 4.439 4.170 0.001 0.000 0.288 93 I C -0.717 175.554 176.117 0.257 0.000 0.999 93 I CA -0.216 61.205 61.300 0.203 0.000 1.163 93 I CB 1.376 39.434 38.000 0.097 0.000 1.316 93 I HN 0.484 nan 8.210 nan 0.000 0.454 94 L N 7.647 129.001 121.223 0.219 0.000 2.257 94 L HA 0.494 4.834 4.340 0.001 0.000 0.290 94 L C -0.639 176.370 176.870 0.233 0.000 1.044 94 L CA -0.531 54.420 54.840 0.185 0.000 0.810 94 L CB 0.324 42.443 42.059 0.100 0.000 1.193 94 L HN 0.720 nan 8.230 nan 0.000 0.425 95 H N -0.004 119.070 119.070 0.007 0.000 3.099 95 H HA 0.286 4.842 4.556 0.000 0.000 0.342 95 H C -0.759 174.548 175.328 -0.036 0.000 1.054 95 H CA -0.982 55.054 56.048 -0.020 0.000 1.328 95 H CB 0.966 30.723 29.762 -0.010 0.000 1.876 95 H HN 0.592 nan 8.280 nan 0.000 0.495 96 E N 2.414 122.555 120.200 -0.098 0.000 2.328 96 E HA -0.248 4.102 4.350 0.001 0.000 0.233 96 E C 0.907 177.418 176.600 -0.148 0.000 1.219 96 E CA 0.955 57.275 56.400 -0.133 0.000 0.717 96 E CB -1.402 28.227 29.700 -0.117 0.000 1.210 96 E HN 1.325 nan 8.360 nan 0.000 0.381 97 G N 0.195 108.923 108.800 -0.121 0.000 2.249 97 G HA2 -0.355 3.605 3.960 0.001 0.000 0.273 97 G HA3 -0.355 3.605 3.960 0.001 0.000 0.273 97 G C -0.240 174.578 174.900 -0.137 0.000 1.036 97 G CA 0.616 45.657 45.100 -0.099 0.000 0.824 97 G HN 0.490 nan 8.290 nan 0.000 0.504 98 N N -0.408 118.149 118.700 -0.239 0.000 2.272 98 N HA 0.553 5.293 4.740 0.001 0.000 0.305 98 N C -0.440 174.989 175.510 -0.135 0.000 1.103 98 N CA -0.745 52.153 53.050 -0.253 0.000 0.791 98 N CB 1.207 39.395 38.487 -0.498 0.000 1.356 98 N HN 0.198 nan 8.380 nan 0.000 0.486 99 Q N 1.353 121.134 119.800 -0.032 0.000 2.456 99 Q HA 0.269 4.609 4.340 0.001 0.000 0.252 99 Q C -0.953 175.098 176.000 0.086 0.000 1.042 99 Q CA -0.367 55.467 55.803 0.050 0.000 0.766 99 Q CB 1.353 30.114 28.738 0.039 0.000 1.196 99 Q HN 0.502 nan 8.270 nan 0.000 0.504 100 T N 2.616 117.273 114.554 0.171 0.000 2.771 100 T HA 0.302 4.652 4.350 0.001 0.000 0.291 100 T C -0.196 174.571 174.700 0.113 0.000 0.954 100 T CA -0.347 61.849 62.100 0.159 0.000 1.045 100 T CB 0.957 69.970 68.868 0.241 0.000 0.917 100 T HN 0.382 nan 8.240 nan 0.000 0.484 101 E N 2.261 122.509 120.200 0.080 0.000 2.256 101 E HA 0.553 4.904 4.350 0.001 0.000 0.267 101 E C -0.715 175.916 176.600 0.052 0.000 0.892 101 E CA -0.781 55.658 56.400 0.066 0.000 0.775 101 E CB 2.273 32.006 29.700 0.055 0.000 1.207 101 E HN 0.484 nan 8.360 nan 0.000 0.420 102 I N 3.482 124.082 120.570 0.050 0.000 2.418 102 I HA 0.324 4.494 4.170 0.001 0.000 0.287 102 I C -0.807 175.328 176.117 0.031 0.000 1.008 102 I CA -0.637 60.684 61.300 0.036 0.000 1.104 102 I CB 0.901 38.922 38.000 0.034 0.000 1.264 102 I HN 0.286 nan 8.210 nan 0.000 0.438 103 L N 6.153 127.390 121.223 0.022 0.000 2.341 103 L HA 0.515 4.855 4.340 0.001 0.000 0.278 103 L C -0.091 176.783 176.870 0.006 0.000 1.005 103 L CA -0.716 54.134 54.840 0.016 0.000 0.818 103 L CB 1.818 43.889 42.059 0.019 0.000 1.259 103 L HN 0.566 nan 8.230 nan 0.000 0.418 104 E N 1.012 121.211 120.200 -0.002 0.000 2.283 104 E HA 0.364 4.714 4.350 0.001 0.000 0.271 104 E C 0.438 177.027 176.600 -0.017 0.000 1.031 104 E CA -0.325 56.067 56.400 -0.014 0.000 0.868 104 E CB 1.983 31.667 29.700 -0.027 0.000 1.094 104 E HN 0.729 nan 8.360 nan 0.000 0.401 105 A N 2.563 125.370 122.820 -0.022 0.000 1.873 105 A HA 0.196 4.516 4.320 0.001 0.000 0.215 105 A C 1.135 178.699 177.584 -0.034 0.000 1.186 105 A CA 1.472 53.495 52.037 -0.025 0.000 0.616 105 A CB -0.811 18.173 19.000 -0.026 0.000 0.823 105 A HN 0.868 nan 8.150 nan 0.000 0.442 106 G N -1.621 107.154 108.800 -0.042 0.000 2.549 106 G HA2 0.063 4.023 3.960 0.001 0.000 0.404 106 G HA3 0.063 4.023 3.960 0.001 0.000 0.404 106 G C -2.921 171.945 174.900 -0.056 0.000 1.292 106 G CA -0.396 44.673 45.100 -0.052 0.000 0.935 106 G HN 0.536 nan 8.290 nan 0.000 0.512 107 P HA 0.430 nan 4.420 nan 0.000 0.274 107 P C -0.264 176.998 177.300 -0.064 0.000 1.237 107 P CA 0.157 63.222 63.100 -0.058 0.000 0.793 107 P CB 0.809 32.475 31.700 -0.056 0.000 0.977 108 T N 0.991 115.509 114.554 -0.060 0.000 2.767 108 T HA 0.294 4.645 4.350 0.001 0.000 0.284 108 T C 0.032 174.689 174.700 -0.073 0.000 0.973 108 T CA -0.402 61.657 62.100 -0.069 0.000 0.996 108 T CB 0.628 69.462 68.868 -0.056 0.000 0.927 108 T HN 0.075 nan 8.240 nan 0.000 0.456 109 V N 4.300 124.155 119.914 -0.100 0.000 2.432 109 V HA 0.376 4.496 4.120 0.001 0.000 0.275 109 V C 0.816 176.856 176.094 -0.090 0.000 1.043 109 V CA -0.745 61.492 62.300 -0.105 0.000 0.925 109 V CB 1.167 32.889 31.823 -0.169 0.000 0.985 109 V HN 1.065 nan 8.190 nan 0.000 0.466 110 S N 5.446 121.111 115.700 -0.058 0.000 2.617 110 S HA 0.373 4.843 4.470 0.001 0.000 0.269 110 S C -1.660 172.919 174.600 -0.034 0.000 1.292 110 S CA -1.092 57.084 58.200 -0.040 0.000 1.010 110 S CB 1.331 64.518 63.200 -0.022 0.000 0.944 110 S HN 0.494 nan 8.310 nan 0.000 0.536 111 P HA -0.161 nan 4.420 nan 0.000 0.215 111 P C 1.418 178.727 177.300 0.015 0.000 1.157 111 P CA 1.582 64.679 63.100 -0.006 0.000 0.874 111 P CB 0.017 31.716 31.700 -0.001 0.000 0.790 112 E N -0.017 120.192 120.200 0.015 0.000 2.077 112 E HA -0.222 4.128 4.350 0.001 0.000 0.193 112 E C 1.816 178.442 176.600 0.042 0.000 0.989 112 E CA 1.121 57.537 56.400 0.027 0.000 0.800 112 E CB -0.266 29.446 29.700 0.020 0.000 0.746 112 E HN 0.272 nan 8.360 nan 0.000 0.452 113 E N 0.344 120.563 120.200 0.032 0.000 2.110 113 E HA -0.180 4.170 4.350 0.001 0.000 0.193 113 E C 2.179 178.832 176.600 0.088 0.000 0.988 113 E CA 1.211 57.641 56.400 0.049 0.000 0.804 113 E CB -0.090 29.619 29.700 0.016 0.000 0.745 113 E HN 0.394 nan 8.360 nan 0.000 0.458 114 I N 0.608 121.210 120.570 0.053 0.000 2.163 114 I HA -0.306 3.864 4.170 0.001 0.000 0.243 114 I C 2.660 178.901 176.117 0.206 0.000 1.085 114 I CA 0.956 62.317 61.300 0.103 0.000 1.347 114 I CB -0.336 37.681 38.000 0.028 0.000 1.044 114 I HN 0.083 nan 8.210 nan 0.000 0.408 115 S N 0.985 116.765 115.700 0.133 0.000 2.359 115 S HA -0.204 4.266 4.470 0.001 0.000 0.224 115 S C 1.870 176.541 174.600 0.117 0.000 1.035 115 S CA 1.886 60.157 58.200 0.118 0.000 1.018 115 S CB -0.317 62.927 63.200 0.073 0.000 0.876 115 S HN 0.400 nan 8.310 nan 0.000 0.448 116 N N 0.650 119.420 118.700 0.116 0.000 2.120 116 N HA -0.073 4.667 4.740 0.001 0.000 0.188 116 N C 1.399 176.989 175.510 0.134 0.000 1.024 116 N CA 1.325 54.438 53.050 0.104 0.000 0.852 116 N CB -0.795 37.751 38.487 0.098 0.000 1.003 116 N HN 0.554 nan 8.380 nan 0.000 0.424 117 F N 1.519 121.518 119.950 0.082 0.000 2.102 117 F HA -0.052 4.476 4.527 0.000 0.000 0.298 117 F C 1.989 177.878 175.800 0.148 0.000 1.105 117 F CA 1.124 59.191 58.000 0.113 0.000 1.239 117 F CB -0.359 38.712 39.000 0.118 0.000 0.991 117 F HN -0.052 nan 8.300 nan 0.000 0.474 118 L N 0.031 121.295 121.223 0.068 0.000 2.141 118 L HA -0.180 4.161 4.340 0.001 0.000 0.209 118 L C 2.403 179.253 176.870 -0.034 0.000 1.094 118 L CA 1.456 56.294 54.840 -0.004 0.000 0.763 118 L CB -0.721 41.416 42.059 0.131 0.000 0.908 118 L HN 0.200 nan 8.230 nan 0.000 0.437 119 E N -0.059 120.131 120.200 -0.018 0.000 2.051 119 E HA -0.253 4.097 4.350 0.001 0.000 0.192 119 E C 1.915 178.473 176.600 -0.070 0.000 0.991 119 E CA 1.298 57.682 56.400 -0.028 0.000 0.799 119 E CB -0.191 29.506 29.700 -0.005 0.000 0.748 119 E HN 0.482 nan 8.360 nan 0.000 0.449 120 N N 0.119 118.758 118.700 -0.102 0.000 2.084 120 N HA -0.182 4.558 4.740 0.001 0.000 0.190 120 N C 1.929 177.328 175.510 -0.185 0.000 1.030 120 N CA 0.753 53.725 53.050 -0.130 0.000 0.849 120 N CB -0.106 38.313 38.487 -0.113 0.000 1.012 120 N HN 0.043 nan 8.380 nan 0.000 0.423 121 F N 2.428 122.092 119.950 -0.478 0.000 2.095 121 F HA -0.201 4.327 4.527 0.000 0.000 0.298 121 F C 2.138 177.790 175.800 -0.247 0.000 1.104 121 F CA 1.560 59.293 58.000 -0.445 0.000 1.232 121 F CB -0.485 38.141 39.000 -0.622 0.000 0.987 121 F HN 0.041 nan 8.300 nan 0.000 0.475 122 D N -0.124 120.182 120.400 -0.156 0.000 2.149 122 D HA -0.193 4.447 4.640 0.001 0.000 0.198 122 D C 2.210 178.381 176.300 -0.215 0.000 0.990 122 D CA 1.413 55.302 54.000 -0.185 0.000 0.839 122 D CB -0.297 40.456 40.800 -0.078 0.000 0.948 122 D HN 0.498 nan 8.370 nan 0.000 0.460 123 Q N -0.049 119.644 119.800 -0.178 0.000 2.046 123 Q HA -0.042 4.298 4.340 0.001 0.000 0.200 123 Q C 2.556 178.442 176.000 -0.191 0.000 0.975 123 Q CA 0.629 56.342 55.803 -0.151 0.000 0.836 123 Q CB -0.029 28.644 28.738 -0.109 0.000 0.896 123 Q HN 0.279 nan 8.270 nan 0.000 0.428 124 L N 0.766 121.841 121.223 -0.247 0.000 2.012 124 L HA -0.193 4.147 4.340 0.001 0.000 0.210 124 L C 2.426 179.106 176.870 -0.316 0.000 1.073 124 L CA 1.183 55.865 54.840 -0.264 0.000 0.748 124 L CB -0.563 41.326 42.059 -0.284 0.000 0.891 124 L HN 0.386 nan 8.230 nan 0.000 0.431 125 I N -3.138 117.150 120.570 -0.471 0.000 2.830 125 I HA -0.197 3.974 4.170 0.001 0.000 0.263 125 I C 2.050 178.014 176.117 -0.255 0.000 1.230 125 I CA 1.157 62.201 61.300 -0.427 0.000 1.480 125 I CB -0.441 37.204 38.000 -0.593 0.000 1.095 125 I HN 0.117 nan 8.210 nan 0.000 0.455 126 K N 0.724 120.997 120.400 -0.213 0.000 2.362 126 K HA -0.047 4.273 4.320 0.001 0.000 0.200 126 K C 1.695 178.222 176.600 -0.122 0.000 1.046 126 K CA 0.783 56.983 56.287 -0.144 0.000 0.952 126 K CB -0.000 32.428 32.500 -0.120 0.000 0.753 126 K HN 0.425 nan 8.250 nan 0.000 0.466 127 Q N -0.643 119.077 119.800 -0.134 0.000 2.356 127 Q HA 0.199 4.539 4.340 0.001 0.000 0.205 127 Q C 0.221 176.156 176.000 -0.108 0.000 0.901 127 Q CA 0.136 55.874 55.803 -0.108 0.000 0.938 127 Q CB 0.993 29.670 28.738 -0.101 0.000 1.081 127 Q HN 0.170 nan 8.270 nan 0.000 0.517 128 A N 0.555 123.298 122.820 -0.129 0.000 2.281 128 A HA 0.447 4.768 4.320 0.001 0.000 0.329 128 A C 0.647 178.164 177.584 -0.111 0.000 1.122 128 A CA -0.372 51.592 52.037 -0.122 0.000 0.850 128 A CB 1.050 19.962 19.000 -0.147 0.000 1.207 128 A HN -0.089 nan 8.150 nan 0.000 0.495 129 E N -0.187 119.950 120.200 -0.105 0.000 2.372 129 E HA 0.255 4.605 4.350 0.001 0.000 0.201 129 E C -0.407 176.124 176.600 -0.116 0.000 0.938 129 E CA 0.778 57.112 56.400 -0.110 0.000 0.944 129 E CB 0.418 30.051 29.700 -0.112 0.000 0.937 129 E HN 0.629 nan 8.360 nan 0.000 0.495 130 I N 0.483 120.992 120.570 -0.101 0.000 2.686 130 I HA 0.273 4.444 4.170 0.001 0.000 0.295 130 I C -0.877 175.211 176.117 -0.049 0.000 1.114 130 I CA -0.937 60.313 61.300 -0.082 0.000 1.038 130 I CB 2.859 40.806 38.000 -0.087 0.000 1.238 130 I HN -0.365 nan 8.210 nan 0.000 0.420 131 V N 2.946 122.854 119.914 -0.010 0.000 2.588 131 V HA 0.554 4.674 4.120 0.001 0.000 0.304 131 V C -0.151 175.971 176.094 0.047 0.000 1.042 131 V CA -0.552 61.769 62.300 0.034 0.000 0.877 131 V CB 2.275 34.156 31.823 0.097 0.000 0.996 131 V HN 0.855 nan 8.190 nan 0.000 0.425 132 T N 3.040 117.620 114.554 0.043 0.000 2.859 132 T HA 0.823 5.174 4.350 0.001 0.000 0.281 132 T C -0.722 173.988 174.700 0.016 0.000 1.005 132 T CA -0.533 61.584 62.100 0.028 0.000 1.025 132 T CB 1.305 70.187 68.868 0.023 0.000 0.977 132 T HN 0.399 nan 8.240 nan 0.000 0.458 133 I N 2.461 123.004 120.570 -0.044 0.000 2.468 133 I HA 0.394 4.565 4.170 0.001 0.000 0.285 133 I C -0.397 175.615 176.117 -0.175 0.000 1.039 133 I CA -0.710 60.500 61.300 -0.151 0.000 1.074 133 I CB 2.057 39.855 38.000 -0.337 0.000 1.228 133 I HN 0.659 nan 8.210 nan 0.000 0.436 134 S N 3.595 119.240 115.700 -0.090 0.000 2.526 134 S HA 0.914 5.385 4.470 0.001 0.000 0.293 134 S C 0.174 174.801 174.600 0.046 0.000 1.092 134 S CA -0.260 57.928 58.200 -0.020 0.000 0.980 134 S CB 2.114 65.329 63.200 0.025 0.000 1.048 134 S HN 1.120 nan 8.310 nan 0.000 0.483 135 G N 2.129 110.977 108.800 0.079 0.000 2.660 135 G HA2 -0.108 3.852 3.960 0.001 0.000 0.215 135 G HA3 -0.108 3.852 3.960 0.001 0.000 0.215 135 G C -0.169 174.854 174.900 0.205 0.000 1.345 135 G CA -0.398 44.776 45.100 0.122 0.000 0.877 135 G HN 1.453 nan 8.290 nan 0.000 0.549 136 S N -0.974 114.817 115.700 0.151 0.000 2.669 136 S HA 0.760 5.230 4.470 0.001 0.000 0.270 136 S C 0.459 175.114 174.600 0.092 0.000 1.225 136 S CA -0.611 57.665 58.200 0.127 0.000 0.991 136 S CB 1.395 64.633 63.200 0.063 0.000 0.987 136 S HN 0.991 nan 8.310 nan 0.000 0.552 137 L N 1.653 122.866 121.223 -0.017 0.000 2.371 137 L HA 0.536 4.876 4.340 0.001 0.000 0.272 137 L C 0.930 177.733 176.870 -0.111 0.000 1.124 137 L CA -0.705 54.060 54.840 -0.126 0.000 0.816 137 L CB 0.601 42.510 42.059 -0.250 0.000 1.129 137 L HN 0.941 nan 8.230 nan 0.000 0.448 138 A N 3.748 126.481 122.820 -0.145 0.000 2.425 138 A HA 0.211 4.531 4.320 0.001 0.000 0.242 138 A C 0.088 177.581 177.584 -0.153 0.000 1.077 138 A CA -0.358 51.598 52.037 -0.135 0.000 0.781 138 A CB 0.108 19.017 19.000 -0.151 0.000 1.020 138 A HN 0.701 nan 8.150 nan 0.000 0.494 139 K N 0.139 120.470 120.400 -0.114 0.000 2.436 139 K HA 0.341 4.662 4.320 0.001 0.000 0.275 139 K C 1.151 177.674 176.600 -0.129 0.000 0.999 139 K CA 0.998 57.221 56.287 -0.106 0.000 0.980 139 K CB 0.286 32.741 32.500 -0.075 0.000 0.919 139 K HN 1.399 nan 8.250 nan 0.000 0.484 140 G N 1.718 110.443 108.800 -0.126 0.000 2.258 140 G HA2 -0.246 3.714 3.960 0.001 0.000 0.233 140 G HA3 -0.246 3.714 3.960 0.001 0.000 0.233 140 G C 0.065 174.852 174.900 -0.187 0.000 1.006 140 G CA -0.426 44.594 45.100 -0.134 0.000 0.620 140 G HN 0.440 nan 8.290 nan 0.000 0.511 141 L N 2.953 124.017 121.223 -0.264 0.000 2.349 141 L HA 0.446 4.787 4.340 0.001 0.000 0.275 141 L C -1.374 175.360 176.870 -0.227 0.000 1.115 141 L CA -1.954 52.653 54.840 -0.388 0.000 0.820 141 L CB 0.618 42.303 42.059 -0.623 0.000 1.135 141 L HN 0.017 nan 8.230 nan 0.000 0.445 142 P HA 0.035 nan 4.420 nan 0.000 0.269 142 P C 0.533 177.807 177.300 -0.044 0.000 1.209 142 P CA -0.377 62.696 63.100 -0.045 0.000 0.776 142 P CB 0.892 32.610 31.700 0.030 0.000 0.876 143 S N 0.498 116.174 115.700 -0.039 0.000 2.442 143 S HA -0.174 4.296 4.470 0.001 0.000 0.236 143 S C 0.899 175.480 174.600 -0.031 0.000 1.007 143 S CA 1.210 59.382 58.200 -0.048 0.000 0.965 143 S CB -0.829 62.356 63.200 -0.026 0.000 0.773 143 S HN 0.597 nan 8.310 nan 0.000 0.504 144 D N -0.248 120.158 120.400 0.011 0.000 2.427 144 D HA 0.110 4.750 4.640 0.001 0.000 0.224 144 D C 0.911 177.244 176.300 0.055 0.000 1.157 144 D CA -0.682 53.340 54.000 0.037 0.000 0.828 144 D CB -0.832 39.998 40.800 0.050 0.000 0.974 144 D HN 0.348 nan 8.370 nan 0.000 0.498 145 F N 1.092 120.948 119.950 -0.156 0.000 2.202 145 F HA -0.218 4.310 4.527 0.000 0.000 0.301 145 F C 1.185 176.951 175.800 -0.057 0.000 1.082 145 F CA 1.255 59.163 58.000 -0.153 0.000 1.313 145 F CB -0.159 38.684 39.000 -0.261 0.000 1.024 145 F HN -0.097 nan 8.300 nan 0.000 0.495 146 Y N 0.572 120.857 120.300 -0.025 0.000 2.421 146 Y HA -0.167 4.383 4.550 0.001 0.000 0.292 146 Y C 2.444 178.266 175.900 -0.130 0.000 1.136 146 Y CA 0.856 58.885 58.100 -0.119 0.000 1.255 146 Y CB -1.386 37.074 38.460 0.001 0.000 0.991 146 Y HN 0.256 nan 8.280 nan 0.000 0.552 147 Q N 0.058 119.897 119.800 0.064 0.000 2.061 147 Q HA -0.245 4.095 4.340 0.001 0.000 0.204 147 Q C 1.868 177.797 176.000 -0.118 0.000 0.984 147 Q CA 1.965 57.795 55.803 0.046 0.000 0.846 147 Q CB -0.154 28.649 28.738 0.109 0.000 0.902 147 Q HN 0.452 nan 8.270 nan 0.000 0.421 148 E N 0.448 120.521 120.200 -0.210 0.000 2.150 148 E HA -0.100 4.250 4.350 0.001 0.000 0.193 148 E C 1.902 178.296 176.600 -0.344 0.000 0.985 148 E CA 0.642 56.857 56.400 -0.308 0.000 0.814 148 E CB -0.023 29.507 29.700 -0.284 0.000 0.752 148 E HN 0.272 nan 8.360 nan 0.000 0.466 149 L N -0.134 120.858 121.223 -0.384 0.000 2.046 149 L HA -0.165 4.175 4.340 0.001 0.000 0.208 149 L C 2.208 179.036 176.870 -0.070 0.000 1.077 149 L CA 0.840 55.497 54.840 -0.304 0.000 0.747 149 L CB -0.573 41.236 42.059 -0.416 0.000 0.896 149 L HN 0.095 nan 8.230 nan 0.000 0.432 150 V N -0.227 119.629 119.914 -0.096 0.000 2.343 150 V HA -0.324 3.797 4.120 0.001 0.000 0.247 150 V C 2.500 178.428 176.094 -0.277 0.000 1.051 150 V CA 1.931 64.196 62.300 -0.059 0.000 1.036 150 V CB -0.621 31.204 31.823 0.004 0.000 0.654 150 V HN 0.527 nan 8.190 nan 0.000 0.451 151 Q N 0.351 119.784 119.800 -0.613 0.000 2.077 151 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 151 Q C 2.301 177.936 176.000 -0.609 0.000 0.989 151 Q CA 2.231 57.298 55.803 -1.227 0.000 0.853 151 Q CB -0.122 27.692 28.738 -1.540 0.000 0.907 151 Q HN 0.610 nan 8.270 nan 0.000 0.418 152 K N -0.208 120.011 120.400 -0.302 0.000 2.097 152 K HA -0.116 4.205 4.320 0.001 0.000 0.206 152 K C 2.103 178.684 176.600 -0.032 0.000 1.049 152 K CA 1.061 57.285 56.287 -0.105 0.000 0.933 152 K CB -0.194 32.341 32.500 0.058 0.000 0.717 152 K HN 0.298 nan 8.250 nan 0.000 0.442 153 A N 1.179 124.029 122.820 0.050 0.000 1.902 153 A HA -0.207 4.113 4.320 0.001 0.000 0.217 153 A C 1.802 179.455 177.584 0.115 0.000 1.181 153 A CA 1.384 53.465 52.037 0.074 0.000 0.623 153 A CB -0.840 18.254 19.000 0.157 0.000 0.818 153 A HN 0.357 nan 8.150 nan 0.000 0.443 154 H N -0.840 118.213 119.070 -0.029 0.000 2.387 154 H HA -0.098 4.458 4.556 0.000 0.000 0.299 154 H C 2.471 177.805 175.328 0.009 0.000 1.099 154 H CA 0.901 56.972 56.048 0.039 0.000 1.315 154 H CB 0.004 29.858 29.762 0.154 0.000 1.380 154 H HN 0.574 nan 8.280 nan 0.000 0.513 155 A N 0.673 123.531 122.820 0.064 0.000 2.070 155 A HA -0.137 4.183 4.320 0.001 0.000 0.220 155 A C 1.921 179.502 177.584 -0.004 0.000 1.159 155 A CA 1.207 53.254 52.037 0.016 0.000 0.656 155 A CB 0.051 19.027 19.000 -0.039 0.000 0.800 155 A HN 0.329 nan 8.150 nan 0.000 0.453 156 Q N -0.785 119.002 119.800 -0.022 0.000 2.198 156 Q HA 0.130 4.471 4.340 0.001 0.000 0.209 156 Q C -0.664 175.307 176.000 -0.048 0.000 0.848 156 Q CA 0.162 55.936 55.803 -0.048 0.000 0.974 156 Q CB 0.184 28.870 28.738 -0.087 0.000 1.115 156 Q HN 0.785 nan 8.270 nan 0.000 0.494 157 E N -0.155 120.025 120.200 -0.033 0.000 2.360 157 E HA -0.163 4.188 4.350 0.001 0.000 0.238 157 E C -0.736 175.817 176.600 -0.079 0.000 1.186 157 E CA 0.172 56.538 56.400 -0.057 0.000 0.719 157 E CB -1.589 28.081 29.700 -0.050 0.000 1.236 157 E HN 0.019 nan 8.360 nan 0.000 0.386 158 V N 0.971 120.846 119.914 -0.065 0.000 2.481 158 V HA 0.168 4.288 4.120 0.001 0.000 0.286 158 V C 0.620 176.678 176.094 -0.061 0.000 1.042 158 V CA -0.394 61.861 62.300 -0.075 0.000 0.928 158 V CB 1.702 33.483 31.823 -0.071 0.000 0.986 158 V HN 0.106 nan 8.190 nan 0.000 0.462 159 K N 3.427 123.753 120.400 -0.122 0.000 2.312 159 K HA 0.450 4.770 4.320 0.001 0.000 0.287 159 K C -0.825 175.782 176.600 0.012 0.000 1.062 159 K CA -0.297 55.907 56.287 -0.138 0.000 0.934 159 K CB 1.335 33.565 32.500 -0.449 0.000 1.027 159 K HN 0.435 nan 8.250 nan 0.000 0.478 160 V N 5.319 125.318 119.914 0.141 0.000 2.407 160 V HA 0.203 4.323 4.120 0.001 0.000 0.278 160 V C -0.389 175.810 176.094 0.174 0.000 1.037 160 V CA -0.884 61.506 62.300 0.151 0.000 0.900 160 V CB 0.974 32.903 31.823 0.177 0.000 0.983 160 V HN 0.514 nan 8.190 nan 0.000 0.459 161 L N 6.292 127.582 121.223 0.111 0.000 2.265 161 L HA 0.497 4.838 4.340 0.001 0.000 0.289 161 L C -0.457 176.439 176.870 0.043 0.000 1.033 161 L CA -0.034 54.861 54.840 0.092 0.000 0.814 161 L CB 1.264 43.360 42.059 0.061 0.000 1.203 161 L HN 0.488 nan 8.230 nan 0.000 0.423 162 L N 3.633 124.883 121.223 0.044 0.000 2.287 162 L HA 0.544 4.884 4.340 0.001 0.000 0.287 162 L C -0.787 176.087 176.870 0.007 0.000 1.022 162 L CA 0.052 54.886 54.840 -0.010 0.000 0.814 162 L CB 1.316 43.381 42.059 0.010 0.000 1.217 162 L HN 0.496 nan 8.230 nan 0.000 0.420 163 D N 3.228 123.615 120.400 -0.021 0.000 2.404 163 D HA 0.408 5.048 4.640 0.001 0.000 0.267 163 D C -0.771 175.543 176.300 0.024 0.000 1.194 163 D CA 0.083 54.093 54.000 0.015 0.000 0.910 163 D CB 0.817 41.628 40.800 0.019 0.000 1.090 163 D HN 0.582 nan 8.370 nan 0.000 0.511 164 T N 0.422 115.011 114.554 0.059 0.000 2.804 164 T HA 0.803 5.154 4.350 0.001 0.000 0.290 164 T C -1.146 173.627 174.700 0.121 0.000 1.099 164 T CA -0.337 61.831 62.100 0.113 0.000 1.011 164 T CB 1.128 70.116 68.868 0.200 0.000 1.291 164 T HN 0.287 nan 8.240 nan 0.000 0.523 165 S N -0.632 115.146 115.700 0.131 0.000 2.671 165 S HA 0.854 5.325 4.470 0.001 0.000 0.277 165 S C 0.614 175.275 174.600 0.102 0.000 1.165 165 S CA 0.084 58.351 58.200 0.111 0.000 0.822 165 S CB 0.940 64.195 63.200 0.093 0.000 1.150 165 S HN 2.033 nan 8.310 nan 0.000 0.479 166 G N 1.423 110.275 108.800 0.086 0.000 2.547 166 G HA2 -0.269 3.692 3.960 0.001 0.000 0.271 166 G HA3 -0.269 3.692 3.960 0.001 0.000 0.271 166 G C 0.130 175.068 174.900 0.064 0.000 1.209 166 G CA 0.759 45.899 45.100 0.067 0.000 0.959 166 G HN 0.777 nan 8.290 nan 0.000 0.563 167 D N 0.610 121.039 120.400 0.047 0.000 2.149 167 D HA -0.095 4.545 4.640 0.001 0.000 0.198 167 D C 2.871 179.202 176.300 0.052 0.000 0.990 167 D CA 2.384 56.407 54.000 0.038 0.000 0.839 167 D CB -0.530 40.282 40.800 0.020 0.000 0.948 167 D HN 0.662 nan 8.370 nan 0.000 0.460 168 S N 0.016 115.755 115.700 0.066 0.000 2.402 168 S HA -0.130 4.340 4.470 0.001 0.000 0.229 168 S C 1.937 176.643 174.600 0.178 0.000 1.021 168 S CA 0.482 58.741 58.200 0.098 0.000 0.974 168 S CB -0.383 62.874 63.200 0.094 0.000 0.800 168 S HN 0.197 nan 8.310 nan 0.000 0.484 169 L N 1.747 123.063 121.223 0.155 0.000 2.049 169 L HA 0.260 4.601 4.340 0.001 0.000 0.203 169 L C 2.675 179.606 176.870 0.102 0.000 1.074 169 L CA 1.564 56.491 54.840 0.145 0.000 0.749 169 L CB -0.847 41.294 42.059 0.135 0.000 0.907 169 L HN 0.201 nan 8.230 nan 0.000 0.439 170 R N -0.964 119.579 120.500 0.072 0.000 2.105 170 R HA -0.184 4.156 4.340 0.001 0.000 0.239 170 R C 2.214 178.533 176.300 0.032 0.000 1.135 170 R CA 1.599 57.719 56.100 0.034 0.000 0.967 170 R CB -0.094 30.220 30.300 0.023 0.000 0.861 170 R HN 0.508 nan 8.270 nan 0.000 0.442 171 Q N -0.272 119.558 119.800 0.050 0.000 2.170 171 Q HA -0.113 4.227 4.340 0.001 0.000 0.203 171 Q C 2.181 178.221 176.000 0.067 0.000 0.976 171 Q CA 1.264 57.097 55.803 0.050 0.000 0.858 171 Q CB -0.100 28.670 28.738 0.052 0.000 0.907 171 Q HN 0.267 nan 8.270 nan 0.000 0.433 172 V N 1.224 121.194 119.914 0.093 0.000 2.323 172 V HA -0.212 3.909 4.120 0.001 0.000 0.244 172 V C 2.418 178.555 176.094 0.071 0.000 1.041 172 V CA 1.214 63.579 62.300 0.108 0.000 1.025 172 V CB -0.594 31.314 31.823 0.142 0.000 0.656 172 V HN 0.261 nan 8.190 nan 0.000 0.451 173 L N -0.464 120.786 121.223 0.044 0.000 2.127 173 L HA -0.247 4.093 4.340 0.001 0.000 0.211 173 L C 2.586 179.437 176.870 -0.032 0.000 1.089 173 L CA 1.609 56.443 54.840 -0.009 0.000 0.757 173 L CB -0.614 41.398 42.059 -0.079 0.000 0.899 173 L HN 0.400 nan 8.230 nan 0.000 0.434 174 Q N -0.245 119.544 119.800 -0.017 0.000 2.245 174 Q HA 0.018 4.358 4.340 0.001 0.000 0.201 174 Q C 1.245 177.236 176.000 -0.015 0.000 0.955 174 Q CA 0.584 56.374 55.803 -0.022 0.000 0.870 174 Q CB 0.017 28.748 28.738 -0.012 0.000 0.945 174 Q HN 0.528 nan 8.270 nan 0.000 0.461 175 G N 0.836 109.640 108.800 0.006 0.000 2.557 175 G HA2 0.193 4.153 3.960 0.001 0.000 0.292 175 G HA3 0.193 4.153 3.960 0.001 0.000 0.292 175 G C -2.075 172.787 174.900 -0.063 0.000 1.237 175 G CA -0.936 44.164 45.100 0.000 0.000 0.978 175 G HN 0.002 nan 8.290 nan 0.000 0.498 176 P HA 0.103 nan 4.420 nan 0.000 0.261 176 P C -0.748 176.227 177.300 -0.542 0.000 1.268 176 P CA 0.099 62.964 63.100 -0.392 0.000 0.833 176 P CB 0.295 31.653 31.700 -0.570 0.000 1.231 177 W N 1.991 123.254 121.300 -0.063 0.000 2.299 177 W HA 0.331 4.992 4.660 0.001 0.000 0.319 177 W C 0.174 176.632 176.519 -0.102 0.000 1.008 177 W CA -0.808 56.430 57.345 -0.179 0.000 1.384 177 W CB 1.222 30.539 29.460 -0.239 0.000 1.220 177 W HN -0.360 nan 8.180 nan 0.000 0.402 178 K N 4.320 124.833 120.400 0.189 0.000 2.183 178 K HA 0.410 4.730 4.320 0.001 0.000 0.274 178 K C -2.187 174.616 176.600 0.338 0.000 1.009 178 K CA -2.120 54.301 56.287 0.225 0.000 0.888 178 K CB 0.861 33.477 32.500 0.192 0.000 1.078 178 K HN 0.118 nan 8.250 nan 0.000 0.459 179 P HA 0.020 nan 4.420 nan 0.000 0.272 179 P C 0.444 177.924 177.300 0.299 0.000 1.240 179 P CA -0.252 63.018 63.100 0.282 0.000 0.791 179 P CB 0.460 32.275 31.700 0.191 0.000 0.978 180 Y N 1.436 121.843 120.300 0.179 0.000 2.314 180 Y HA 0.145 4.695 4.550 0.001 0.000 0.293 180 Y C 0.700 176.714 175.900 0.189 0.000 1.129 180 Y CA 1.119 59.316 58.100 0.162 0.000 1.201 180 Y CB 0.191 38.733 38.460 0.136 0.000 0.999 180 Y HN 0.216 nan 8.280 nan 0.000 0.541 181 L N 1.166 122.515 121.223 0.210 0.000 2.482 181 L HA 0.448 4.788 4.340 0.001 0.000 0.263 181 L C -1.381 175.562 176.870 0.121 0.000 0.957 181 L CA -1.019 53.906 54.840 0.141 0.000 0.836 181 L CB 1.971 44.119 42.059 0.147 0.000 1.324 181 L HN 0.070 nan 8.230 nan 0.000 0.406 182 I N 0.809 121.442 120.570 0.105 0.000 2.740 182 I HA 0.561 4.732 4.170 0.001 0.000 0.303 182 I C -1.026 175.132 176.117 0.067 0.000 1.044 182 I CA -0.703 60.654 61.300 0.094 0.000 1.064 182 I CB 2.050 40.127 38.000 0.128 0.000 1.249 182 I HN 0.627 nan 8.210 nan 0.000 0.433 183 K N 4.786 125.220 120.400 0.056 0.000 2.954 183 K HA 0.460 4.781 4.320 0.001 0.000 0.171 183 K C -2.721 173.906 176.600 0.045 0.000 1.079 183 K CA -1.536 54.773 56.287 0.036 0.000 0.908 183 K CB 0.900 33.411 32.500 0.018 0.000 1.142 183 K HN 0.455 nan 8.250 nan 0.000 0.613 184 P HA 0.041 nan 4.420 nan 0.000 0.271 184 P C -0.731 176.595 177.300 0.044 0.000 1.216 184 P CA -0.256 62.885 63.100 0.068 0.000 0.776 184 P CB 0.505 32.264 31.700 0.099 0.000 0.881 185 N N 2.194 120.924 118.700 0.050 0.000 2.379 185 N HA 0.088 4.828 4.740 0.001 0.000 0.260 185 N C 1.093 176.635 175.510 0.054 0.000 1.254 185 N CA -0.516 52.557 53.050 0.039 0.000 0.958 185 N CB -0.120 38.391 38.487 0.039 0.000 1.208 185 N HN 0.227 nan 8.380 nan 0.000 0.532 186 L N -0.374 120.874 121.223 0.042 0.000 2.042 186 L HA -0.167 4.173 4.340 0.001 0.000 0.210 186 L C 2.123 179.096 176.870 0.170 0.000 1.076 186 L CA 1.704 56.590 54.840 0.077 0.000 0.749 186 L CB -0.357 41.733 42.059 0.052 0.000 0.893 186 L HN 0.667 nan 8.230 nan 0.000 0.432 187 E N -0.353 119.922 120.200 0.125 0.000 2.072 187 E HA -0.239 4.111 4.350 0.001 0.000 0.191 187 E C 1.998 178.671 176.600 0.122 0.000 0.985 187 E CA 1.110 57.582 56.400 0.121 0.000 0.801 187 E CB 0.003 29.753 29.700 0.084 0.000 0.750 187 E HN 0.534 nan 8.360 nan 0.000 0.452 188 E N 0.572 120.840 120.200 0.113 0.000 2.085 188 E HA -0.221 4.129 4.350 0.001 0.000 0.194 188 E C 2.094 178.790 176.600 0.159 0.000 0.994 188 E CA 0.816 57.288 56.400 0.119 0.000 0.801 188 E CB -0.060 29.704 29.700 0.106 0.000 0.743 188 E HN 0.082 nan 8.360 nan 0.000 0.453 189 L N 1.475 122.814 121.223 0.192 0.000 2.056 189 L HA -0.162 4.178 4.340 0.001 0.000 0.207 189 L C 1.878 178.929 176.870 0.301 0.000 1.078 189 L CA 1.745 56.747 54.840 0.270 0.000 0.749 189 L CB -0.183 42.031 42.059 0.258 0.000 0.901 189 L HN 0.049 nan 8.230 nan 0.000 0.433 190 E N -0.862 119.509 120.200 0.284 0.000 2.085 190 E HA -0.189 4.162 4.350 0.001 0.000 0.194 190 E C 2.051 178.690 176.600 0.064 0.000 0.994 190 E CA 1.031 57.501 56.400 0.117 0.000 0.801 190 E CB -0.479 29.277 29.700 0.094 0.000 0.743 190 E HN 0.666 nan 8.360 nan 0.000 0.453 191 G N 0.979 109.833 108.800 0.090 0.000 2.408 191 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 191 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 191 G C 1.565 176.507 174.900 0.070 0.000 1.150 191 G CA 0.226 45.366 45.100 0.066 0.000 0.776 191 G HN 0.083 nan 8.290 nan 0.000 0.542 192 L N -0.406 120.882 121.223 0.107 0.000 2.083 192 L HA 0.043 4.383 4.340 0.001 0.000 0.209 192 L C 2.545 179.464 176.870 0.081 0.000 1.083 192 L CA 0.851 55.754 54.840 0.105 0.000 0.752 192 L CB -0.124 42.042 42.059 0.179 0.000 0.899 192 L HN 0.207 nan 8.230 nan 0.000 0.433 193 L N -1.553 119.726 121.223 0.094 0.000 2.590 193 L HA 0.262 4.602 4.340 0.001 0.000 0.227 193 L C 1.362 178.233 176.870 0.003 0.000 1.099 193 L CA 0.383 55.261 54.840 0.063 0.000 0.872 193 L CB -0.113 42.008 42.059 0.102 0.000 1.088 193 L HN 0.345 nan 8.230 nan 0.000 0.479 194 G N 1.045 109.839 108.800 -0.009 0.000 2.249 194 G HA2 -0.290 3.671 3.960 0.001 0.000 0.273 194 G HA3 -0.290 3.671 3.960 0.001 0.000 0.273 194 G C 0.048 174.897 174.900 -0.085 0.000 1.036 194 G CA 0.204 45.283 45.100 -0.035 0.000 0.824 194 G HN 0.451 nan 8.290 nan 0.000 0.504 195 Q N -0.439 119.264 119.800 -0.162 0.000 2.309 195 Q HA 0.502 4.842 4.340 0.001 0.000 0.264 195 Q C -1.011 174.746 176.000 -0.406 0.000 1.008 195 Q CA -0.836 54.787 55.803 -0.299 0.000 0.853 195 Q CB 1.336 29.805 28.738 -0.447 0.000 1.314 195 Q HN 0.338 nan 8.270 nan 0.000 0.448 196 D N 1.364 121.565 120.400 -0.332 0.000 2.225 196 D HA 0.319 4.960 4.640 0.001 0.000 0.248 196 D C -1.075 175.008 176.300 -0.361 0.000 1.096 196 D CA -0.012 53.832 54.000 -0.261 0.000 0.863 196 D CB 0.758 41.494 40.800 -0.106 0.000 1.156 196 D HN 0.193 nan 8.370 nan 0.000 0.450 197 F N 0.850 120.811 119.950 0.017 0.000 2.397 197 F HA 0.403 4.930 4.527 0.001 0.000 0.331 197 F C 1.267 177.072 175.800 0.009 0.000 1.090 197 F CA -0.660 57.347 58.000 0.012 0.000 1.065 197 F CB 1.297 40.305 39.000 0.013 0.000 1.184 197 F HN 0.282 nan 8.300 nan 0.000 0.499 198 S N 0.017 115.837 115.700 0.199 0.000 2.753 198 S HA 0.509 4.979 4.470 0.001 0.000 0.302 198 S C -0.565 174.089 174.600 0.091 0.000 1.104 198 S CA -1.044 57.221 58.200 0.107 0.000 0.968 198 S CB 0.746 63.987 63.200 0.068 0.000 1.278 198 S HN 0.466 nan 8.310 nan 0.000 0.549 199 E N 1.987 122.220 120.200 0.054 0.000 2.467 199 E HA 0.146 4.496 4.350 0.001 0.000 0.264 199 E C -0.245 176.372 176.600 0.028 0.000 1.020 199 E CA 0.746 57.166 56.400 0.035 0.000 0.945 199 E CB -0.278 29.435 29.700 0.023 0.000 0.942 199 E HN 0.548 nan 8.360 nan 0.000 0.449 200 N N 2.760 121.466 118.700 0.011 0.000 2.642 200 N HA -0.148 4.593 4.740 0.001 0.000 0.269 200 N C -2.027 173.479 175.510 -0.006 0.000 1.073 200 N CA 0.530 53.578 53.050 -0.004 0.000 0.748 200 N CB -0.448 38.037 38.487 -0.004 0.000 0.894 200 N HN 0.395 nan 8.380 nan 0.000 0.548 201 P HA -0.021 nan 4.420 nan 0.000 0.253 201 P C 1.521 178.757 177.300 -0.108 0.000 1.260 201 P CA -0.143 62.930 63.100 -0.045 0.000 0.800 201 P CB 0.314 31.925 31.700 -0.149 0.000 1.162 202 L N 1.150 122.320 121.223 -0.090 0.000 1.989 202 L HA -0.145 4.196 4.340 0.001 0.000 0.211 202 L C 2.445 179.236 176.870 -0.131 0.000 1.071 202 L CA 2.328 57.102 54.840 -0.110 0.000 0.749 202 L CB -1.441 40.568 42.059 -0.083 0.000 0.890 202 L HN 0.005 nan 8.230 nan 0.000 0.431 203 A N -0.574 122.189 122.820 -0.095 0.000 1.902 203 A HA -0.114 4.206 4.320 0.001 0.000 0.217 203 A C 2.440 179.985 177.584 -0.064 0.000 1.181 203 A CA 2.058 54.035 52.037 -0.101 0.000 0.623 203 A CB -1.250 17.714 19.000 -0.060 0.000 0.818 203 A HN 0.617 nan 8.150 nan 0.000 0.443 204 A N -0.753 122.076 122.820 0.015 0.000 1.930 204 A HA 0.046 4.367 4.320 0.001 0.000 0.217 204 A C 2.220 179.889 177.584 0.142 0.000 1.175 204 A CA 1.650 53.770 52.037 0.138 0.000 0.627 204 A CB -0.848 18.346 19.000 0.322 0.000 0.815 204 A HN 0.370 nan 8.150 nan 0.000 0.443 205 V N -0.018 119.859 119.914 -0.062 0.000 2.343 205 V HA -0.319 3.802 4.120 0.001 0.000 0.247 205 V C 2.653 178.707 176.094 -0.067 0.000 1.051 205 V CA 2.243 64.450 62.300 -0.155 0.000 1.036 205 V CB -0.854 30.784 31.823 -0.307 0.000 0.654 205 V HN 0.630 nan 8.190 nan 0.000 0.451 206 Q N -0.494 119.195 119.800 -0.186 0.000 2.061 206 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 206 Q C 2.372 178.280 176.000 -0.153 0.000 0.984 206 Q CA 2.274 57.824 55.803 -0.422 0.000 0.846 206 Q CB -0.417 27.853 28.738 -0.780 0.000 0.902 206 Q HN 0.634 nan 8.270 nan 0.000 0.421 207 T N 0.851 115.361 114.554 -0.073 0.000 2.684 207 T HA -0.183 4.168 4.350 0.001 0.000 0.267 207 T C 1.877 176.640 174.700 0.105 0.000 1.036 207 T CA 1.289 63.401 62.100 0.020 0.000 1.148 207 T CB -0.349 68.538 68.868 0.031 0.000 0.863 207 T HN 0.417 nan 8.240 nan 0.000 0.436 208 A N 1.339 124.245 122.820 0.144 0.000 1.908 208 A HA -0.000 4.320 4.320 0.001 0.000 0.218 208 A C 2.216 179.943 177.584 0.238 0.000 1.181 208 A CA 1.259 53.430 52.037 0.225 0.000 0.627 208 A CB -0.835 18.340 19.000 0.292 0.000 0.818 208 A HN 0.509 nan 8.150 nan 0.000 0.445 209 L N 0.176 121.459 121.223 0.100 0.000 2.465 209 L HA -0.060 4.280 4.340 0.001 0.000 0.224 209 L C 2.346 179.342 176.870 0.210 0.000 1.145 209 L CA 1.356 56.192 54.840 -0.006 0.000 0.834 209 L CB -0.564 41.476 42.059 -0.033 0.000 0.944 209 L HN 0.643 nan 8.230 nan 0.000 0.451 210 T N -3.936 110.763 114.554 0.242 0.000 3.129 210 T HA 0.071 4.421 4.350 0.001 0.000 0.251 210 T C 0.749 175.564 174.700 0.192 0.000 1.117 210 T CA -0.242 61.984 62.100 0.210 0.000 1.034 210 T CB -0.055 68.918 68.868 0.175 0.000 0.968 210 T HN 0.105 nan 8.240 nan 0.000 0.526 211 K N 2.278 122.830 120.400 0.253 0.000 2.202 211 K HA 0.425 4.745 4.320 0.001 0.000 0.264 211 K C -2.303 174.382 176.600 0.143 0.000 1.010 211 K CA -1.946 54.452 56.287 0.186 0.000 0.940 211 K CB 0.179 32.792 32.500 0.189 0.000 0.983 211 K HN 0.082 nan 8.250 nan 0.000 0.475 215 A N 0.445 123.338 122.820 0.122 0.000 2.498 215 A HA 0.471 4.791 4.320 0.001 0.000 0.239 215 A C 1.607 179.226 177.584 0.059 0.000 1.068 215 A CA 1.102 53.186 52.037 0.077 0.000 0.766 215 A CB -0.376 18.649 19.000 0.043 0.000 1.003 215 A HN 1.512 nan 8.150 nan 0.000 0.497 216 G N 0.808 109.634 108.800 0.044 0.000 2.179 216 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 216 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 216 G C 0.045 174.973 174.900 0.047 0.000 0.977 216 G CA 0.363 45.490 45.100 0.045 0.000 0.641 216 G HN 0.837 nan 8.290 nan 0.000 0.533 217 I N 1.150 121.736 120.570 0.027 0.000 2.312 217 I HA 0.257 4.427 4.170 0.001 0.000 0.290 217 I C 1.458 177.481 176.117 -0.157 0.000 1.008 217 I CA -0.663 60.640 61.300 0.005 0.000 1.226 217 I CB 1.173 39.219 38.000 0.078 0.000 1.371 217 I HN 0.136 nan 8.210 nan 0.000 0.468 218 E N 4.299 124.333 120.200 -0.277 0.000 2.077 218 E HA -0.123 4.228 4.350 0.001 0.000 0.193 218 E C -0.469 175.770 176.600 -0.602 0.000 0.989 218 E CA 1.464 57.484 56.400 -0.634 0.000 0.800 218 E CB 0.216 29.505 29.700 -0.684 0.000 0.746 218 E HN 0.509 nan 8.360 nan 0.000 0.452 219 W N 0.252 121.317 121.300 -0.392 0.000 2.656 219 W HA 0.491 5.152 4.660 0.001 0.000 0.327 219 W C -0.739 175.685 176.519 -0.158 0.000 1.041 219 W CA -0.531 56.673 57.345 -0.234 0.000 1.229 219 W CB 1.231 30.535 29.460 -0.260 0.000 1.397 219 W HN -0.178 nan 8.180 nan 0.000 0.479 220 I N 4.257 124.932 120.570 0.176 0.000 2.447 220 I HA 0.371 4.541 4.170 0.001 0.000 0.287 220 I C -0.846 175.338 176.117 0.113 0.000 1.023 220 I CA -1.157 60.189 61.300 0.078 0.000 1.083 220 I CB 1.592 39.558 38.000 -0.056 0.000 1.245 220 I HN -0.078 nan 8.210 nan 0.000 0.434 221 V N 6.818 126.773 119.914 0.070 0.000 2.378 221 V HA 0.396 4.517 4.120 0.001 0.000 0.288 221 V C -0.076 176.025 176.094 0.011 0.000 1.016 221 V CA -0.542 61.783 62.300 0.042 0.000 0.840 221 V CB 1.842 33.660 31.823 -0.009 0.000 0.994 221 V HN 0.410 nan 8.190 nan 0.000 0.431 222 I N 4.688 125.259 120.570 0.003 0.000 2.287 222 I HA 0.280 4.450 4.170 0.001 0.000 0.290 222 I C 0.845 176.951 176.117 -0.018 0.000 1.069 222 I CA 0.120 61.407 61.300 -0.021 0.000 1.237 222 I CB 1.154 39.117 38.000 -0.061 0.000 1.418 222 I HN 0.710 nan 8.210 nan 0.000 0.481 223 S N 6.899 122.592 115.700 -0.011 0.000 2.565 223 S HA 0.572 5.042 4.470 0.001 0.000 0.274 223 S C 0.208 174.799 174.600 -0.015 0.000 1.309 223 S CA -0.576 57.617 58.200 -0.013 0.000 1.043 223 S CB 1.567 64.762 63.200 -0.008 0.000 0.939 223 S HN 0.530 nan 8.310 nan 0.000 0.504 224 L N 2.594 123.806 121.223 -0.019 0.000 3.288 224 L HA 0.395 4.735 4.340 0.001 0.000 0.293 224 L C 1.468 178.329 176.870 -0.015 0.000 1.294 224 L CA -0.195 54.633 54.840 -0.020 0.000 1.006 224 L CB -0.682 41.360 42.059 -0.028 0.000 1.407 224 L HN 1.184 nan 8.230 nan 0.000 0.592 225 G N 2.431 111.224 108.800 -0.012 0.000 2.651 225 G HA2 -0.443 3.517 3.960 0.001 0.000 0.315 225 G HA3 -0.443 3.517 3.960 0.001 0.000 0.315 225 G C 0.998 175.884 174.900 -0.025 0.000 1.258 225 G CA 0.905 45.996 45.100 -0.014 0.000 1.002 225 G HN 0.623 nan 8.290 nan 0.000 0.551 226 K N 0.200 120.586 120.400 -0.024 0.000 2.360 226 K HA -0.012 4.308 4.320 0.001 0.000 0.201 226 K C 1.244 177.824 176.600 -0.033 0.000 1.046 226 K CA 2.039 58.306 56.287 -0.032 0.000 0.945 226 K CB -0.041 32.444 32.500 -0.026 0.000 0.750 226 K HN 0.368 nan 8.250 nan 0.000 0.464 227 D N 0.823 121.208 120.400 -0.025 0.000 2.349 227 D HA 0.096 4.736 4.640 0.001 0.000 0.224 227 D C 1.139 177.424 176.300 -0.025 0.000 1.029 227 D CA 0.973 54.959 54.000 -0.023 0.000 0.879 227 D CB 0.749 41.538 40.800 -0.019 0.000 0.906 227 D HN 0.528 nan 8.370 nan 0.000 0.528 228 G N 0.792 109.574 108.800 -0.030 0.000 2.754 228 G HA2 0.093 4.053 3.960 0.001 0.000 0.241 228 G HA3 0.093 4.053 3.960 0.001 0.000 0.241 228 G C -0.406 174.480 174.900 -0.023 0.000 1.281 228 G CA 0.050 45.132 45.100 -0.030 0.000 0.971 228 G HN 0.758 nan 8.290 nan 0.000 0.569 229 A N -1.182 121.631 122.820 -0.012 0.000 2.601 229 A HA 0.782 5.103 4.320 0.001 0.000 0.291 229 A C -1.063 176.536 177.584 0.024 0.000 1.075 229 A CA -0.037 51.998 52.037 -0.003 0.000 0.671 229 A CB 1.004 20.000 19.000 -0.007 0.000 1.277 229 A HN 1.413 nan 8.150 nan 0.000 0.417 230 I N 0.572 121.160 120.570 0.030 0.000 2.493 230 I HA 0.711 4.881 4.170 0.001 0.000 0.298 230 I C 0.398 176.590 176.117 0.124 0.000 0.998 230 I CA -0.384 60.966 61.300 0.083 0.000 1.137 230 I CB 2.071 40.097 38.000 0.043 0.000 1.310 230 I HN 0.916 nan 8.210 nan 0.000 0.445 231 A N 5.469 128.427 122.820 0.229 0.000 2.556 231 A HA 0.810 5.130 4.320 0.001 0.000 0.294 231 A C -1.217 176.520 177.584 0.255 0.000 1.091 231 A CA -0.699 51.498 52.037 0.267 0.000 0.704 231 A CB 2.082 21.277 19.000 0.325 0.000 1.300 231 A HN 0.665 nan 8.150 nan 0.000 0.406 232 K N 1.114 121.562 120.400 0.079 0.000 2.541 232 K HA 0.387 4.707 4.320 0.001 0.000 0.250 232 K C -1.761 174.648 176.600 -0.319 0.000 0.950 232 K CA -0.382 55.685 56.287 -0.368 0.000 0.805 232 K CB 1.173 33.222 32.500 -0.751 0.000 1.166 232 K HN 0.947 nan 8.250 nan 0.000 0.430 233 H N 5.650 124.350 119.070 -0.616 0.000 2.685 233 H HA 0.193 4.750 4.556 0.001 0.000 0.307 233 H C 0.007 174.988 175.328 -0.579 0.000 1.017 233 H CA -0.154 55.277 56.048 -1.028 0.000 1.237 233 H CB 0.287 29.129 29.762 -1.534 0.000 1.409 233 H HN 0.892 nan 8.280 nan 0.000 0.488 234 H N 2.498 121.137 119.070 -0.718 0.000 1.452 234 H HA -0.267 4.289 4.556 0.001 0.000 0.090 234 H C 0.195 175.283 175.328 -0.400 0.000 0.740 234 H CA 1.701 57.443 56.048 -0.511 0.000 1.901 234 H CB -0.699 28.735 29.762 -0.545 0.000 2.257 234 H HN 0.695 nan 8.280 nan 0.000 0.961 235 D N 1.913 122.219 120.400 -0.157 0.000 2.349 235 D HA 0.040 4.680 4.640 0.001 0.000 0.214 235 D C 0.644 176.848 176.300 -0.160 0.000 1.063 235 D CA 0.324 54.244 54.000 -0.134 0.000 0.847 235 D CB 0.081 40.851 40.800 -0.050 0.000 0.933 235 D HN 0.200 nan 8.370 nan 0.000 0.513 236 Q N 0.460 120.101 119.800 -0.265 0.000 2.322 236 Q HA 0.261 4.602 4.340 0.001 0.000 0.256 236 Q C -1.209 174.511 176.000 -0.466 0.000 0.960 236 Q CA -0.216 55.405 55.803 -0.303 0.000 0.934 236 Q CB 0.237 28.788 28.738 -0.311 0.000 1.200 236 Q HN -0.173 nan 8.270 nan 0.000 0.435 237 F N 3.449 123.207 119.950 -0.321 0.000 2.399 237 F HA 0.489 5.016 4.527 0.001 0.000 0.328 237 F C -0.550 175.019 175.800 -0.385 0.000 1.084 237 F CA -0.212 57.655 58.000 -0.221 0.000 1.053 237 F CB 0.985 39.913 39.000 -0.119 0.000 1.209 237 F HN 0.466 nan 8.300 nan 0.000 0.502 238 Y N 0.416 120.839 120.300 0.205 0.000 2.512 238 Y HA 0.606 5.157 4.550 0.001 0.000 0.348 238 Y C -0.489 175.479 175.900 0.113 0.000 0.990 238 Y CA -1.268 56.915 58.100 0.139 0.000 1.033 238 Y CB 1.804 40.350 38.460 0.144 0.000 1.259 238 Y HN 0.350 nan 8.280 nan 0.000 0.461 239 R N 1.279 121.910 120.500 0.218 0.000 2.387 239 R HA 0.751 5.091 4.340 0.001 0.000 0.314 239 R C -2.101 174.265 176.300 0.110 0.000 0.958 239 R CA -0.662 55.514 56.100 0.127 0.000 0.846 239 R CB 1.037 31.374 30.300 0.063 0.000 1.147 239 R HN 0.537 nan 8.270 nan 0.000 0.447 240 V N 5.429 125.386 119.914 0.073 0.000 2.357 240 V HA 0.437 4.557 4.120 0.001 0.000 0.284 240 V C -0.364 175.734 176.094 0.008 0.000 1.018 240 V CA -0.791 61.530 62.300 0.034 0.000 0.841 240 V CB 1.366 33.194 31.823 0.008 0.000 0.991 240 V HN 0.683 nan 8.190 nan 0.000 0.437 241 K N 6.078 126.479 120.400 0.001 0.000 2.206 241 K HA 0.774 5.094 4.320 0.001 0.000 0.264 241 K C -0.575 176.009 176.600 -0.027 0.000 0.967 241 K CA -0.478 55.803 56.287 -0.011 0.000 0.844 241 K CB 2.238 34.734 32.500 -0.005 0.000 1.099 241 K HN 0.771 nan 8.250 nan 0.000 0.441 242 I N -0.793 119.754 120.570 -0.039 0.000 2.740 242 I HA 0.613 4.783 4.170 0.001 0.000 0.303 242 I C -2.391 173.690 176.117 -0.059 0.000 1.044 242 I CA -2.578 58.686 61.300 -0.060 0.000 1.064 242 I CB 1.658 39.608 38.000 -0.083 0.000 1.249 242 I HN 0.441 nan 8.210 nan 0.000 0.433 243 P HA 0.244 nan 4.420 nan 0.000 0.276 243 P C -0.428 176.830 177.300 -0.071 0.000 1.261 243 P CA -0.160 62.906 63.100 -0.056 0.000 0.800 243 P CB 0.584 32.260 31.700 -0.040 0.000 1.066 244 T N 1.129 115.655 114.554 -0.047 0.000 2.919 244 T HA 0.456 4.807 4.350 0.001 0.000 0.302 244 T C 0.593 175.265 174.700 -0.047 0.000 1.031 244 T CA -0.024 62.050 62.100 -0.043 0.000 1.127 244 T CB -0.162 68.691 68.868 -0.025 0.000 0.952 244 T HN 0.412 nan 8.240 nan 0.000 0.540 245 I N -0.530 120.010 120.570 -0.050 0.000 3.074 245 I HA 0.506 4.677 4.170 0.001 0.000 0.310 245 I C -0.894 175.212 176.117 -0.018 0.000 1.153 245 I CA -1.421 59.857 61.300 -0.035 0.000 0.993 245 I CB 2.181 40.141 38.000 -0.068 0.000 1.237 245 I HN 0.364 nan 8.210 nan 0.000 0.443 246 Q N 2.986 122.784 119.800 -0.002 0.000 2.389 246 Q HA 0.512 4.852 4.340 0.001 0.000 0.244 246 Q C -0.275 175.726 176.000 0.003 0.000 1.056 246 Q CA -0.574 55.230 55.803 0.001 0.000 0.908 246 Q CB 1.398 30.140 28.738 0.008 0.000 1.273 246 Q HN 0.723 nan 8.270 nan 0.000 0.471 247 A N 3.225 126.044 122.820 -0.003 0.000 2.362 247 A HA 0.157 4.477 4.320 0.001 0.000 0.276 247 A C 0.549 178.137 177.584 0.006 0.000 1.153 247 A CA -0.311 51.726 52.037 -0.000 0.000 0.813 247 A CB 0.532 19.529 19.000 -0.006 0.000 1.081 247 A HN 0.730 nan 8.150 nan 0.000 0.507 248 K N 1.117 121.524 120.400 0.013 0.000 2.063 248 K HA 0.020 4.341 4.320 0.001 0.000 0.204 248 K C 0.134 176.743 176.600 0.015 0.000 1.039 248 K CA 0.782 57.078 56.287 0.016 0.000 0.957 248 K CB 0.113 32.627 32.500 0.023 0.000 0.764 248 K HN 0.686 nan 8.250 nan 0.000 0.447 249 N N 0.174 118.886 118.700 0.020 0.000 2.558 249 N HA 0.146 4.886 4.740 0.001 0.000 0.285 249 N C -2.607 172.915 175.510 0.020 0.000 1.112 249 N CA -1.879 51.183 53.050 0.020 0.000 0.857 249 N CB 1.721 40.224 38.487 0.027 0.000 1.376 249 N HN -0.174 nan 8.380 nan 0.000 0.526 250 P HA 0.052 nan 4.420 nan 0.000 0.249 250 P C 0.015 177.325 177.300 0.017 0.000 1.229 250 P CA 0.085 63.192 63.100 0.012 0.000 0.788 250 P CB 0.345 32.048 31.700 0.005 0.000 1.072 251 V N 1.063 120.991 119.914 0.022 0.000 2.599 251 V HA 0.276 4.396 4.120 0.001 0.000 0.300 251 V C 1.792 177.905 176.094 0.031 0.000 1.034 251 V CA 1.659 63.975 62.300 0.027 0.000 1.115 251 V CB -0.433 31.407 31.823 0.029 0.000 0.934 251 V HN 0.515 nan 8.190 nan 0.000 0.485 252 G N 4.035 112.854 108.800 0.032 0.000 2.159 252 G HA2 -0.293 3.668 3.960 0.001 0.000 0.256 252 G HA3 -0.293 3.668 3.960 0.001 0.000 0.256 252 G C 1.014 175.932 174.900 0.030 0.000 0.977 252 G CA 0.533 45.654 45.100 0.035 0.000 0.652 252 G HN 0.714 nan 8.290 nan 0.000 0.531 253 S N -0.001 115.713 115.700 0.023 0.000 2.402 253 S HA 0.058 4.529 4.470 0.001 0.000 0.229 253 S C 2.553 177.161 174.600 0.014 0.000 1.021 253 S CA 1.777 59.986 58.200 0.015 0.000 0.974 253 S CB -0.369 62.834 63.200 0.006 0.000 0.800 253 S HN 1.180 nan 8.310 nan 0.000 0.484 254 G N 2.112 110.923 108.800 0.018 0.000 2.418 254 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 254 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 254 G C 1.032 175.945 174.900 0.021 0.000 1.158 254 G CA 0.961 46.072 45.100 0.018 0.000 0.771 254 G HN 0.408 nan 8.290 nan 0.000 0.545 255 D N 1.254 121.671 120.400 0.028 0.000 2.117 255 D HA -0.076 4.564 4.640 0.001 0.000 0.197 255 D C 2.812 179.128 176.300 0.028 0.000 0.987 255 D CA 1.285 55.304 54.000 0.031 0.000 0.829 255 D CB -0.497 40.327 40.800 0.039 0.000 0.961 255 D HN 0.322 nan 8.370 nan 0.000 0.460 256 A N 0.562 123.397 122.820 0.026 0.000 1.972 256 A HA -0.150 4.170 4.320 0.001 0.000 0.219 256 A C 2.368 179.964 177.584 0.020 0.000 1.169 256 A CA 1.916 53.966 52.037 0.022 0.000 0.635 256 A CB -0.816 18.195 19.000 0.019 0.000 0.810 256 A HN 0.203 nan 8.150 nan 0.000 0.446 257 T N 0.445 115.008 114.554 0.015 0.000 2.746 257 T HA -0.084 4.266 4.350 0.001 0.000 0.267 257 T C 1.783 176.487 174.700 0.006 0.000 1.039 257 T CA 1.295 63.401 62.100 0.009 0.000 1.142 257 T CB -0.255 68.612 68.868 -0.003 0.000 0.866 257 T HN 0.319 nan 8.240 nan 0.000 0.444 258 I N 1.724 122.299 120.570 0.008 0.000 2.226 258 I HA -0.152 4.018 4.170 0.001 0.000 0.245 258 I C 2.941 179.064 176.117 0.011 0.000 1.100 258 I CA 1.214 62.517 61.300 0.006 0.000 1.374 258 I CB -1.515 36.493 38.000 0.013 0.000 1.057 258 I HN 0.192 nan 8.210 nan 0.000 0.413 259 A N 0.996 123.828 122.820 0.019 0.000 1.883 259 A HA -0.156 4.165 4.320 0.001 0.000 0.217 259 A C 2.508 180.109 177.584 0.028 0.000 1.186 259 A CA 2.073 54.123 52.037 0.022 0.000 0.624 259 A CB -1.369 17.642 19.000 0.018 0.000 0.822 259 A HN 0.438 nan 8.150 nan 0.000 0.444 260 G N -0.434 108.390 108.800 0.040 0.000 2.418 260 G HA2 -0.129 3.832 3.960 0.001 0.000 0.217 260 G HA3 -0.129 3.832 3.960 0.001 0.000 0.217 260 G C 1.567 176.521 174.900 0.089 0.000 1.158 260 G CA 0.997 46.156 45.100 0.099 0.000 0.771 260 G HN 0.432 nan 8.290 nan 0.000 0.545 261 L N 0.609 121.845 121.223 0.021 0.000 2.056 261 L HA -0.034 4.306 4.340 0.001 0.000 0.207 261 L C 3.412 180.244 176.870 -0.062 0.000 1.078 261 L CA 1.003 55.812 54.840 -0.051 0.000 0.749 261 L CB -0.377 41.622 42.059 -0.100 0.000 0.901 261 L HN 0.303 nan 8.230 nan 0.000 0.433 262 A N -0.706 122.096 122.820 -0.030 0.000 1.902 262 A HA -0.292 4.028 4.320 0.001 0.000 0.217 262 A C 2.195 179.736 177.584 -0.072 0.000 1.181 262 A CA 1.612 53.625 52.037 -0.039 0.000 0.623 262 A CB -0.932 18.063 19.000 -0.009 0.000 0.818 262 A HN 0.461 nan 8.150 nan 0.000 0.443 263 Y N 0.818 120.997 120.300 -0.201 0.000 2.128 263 Y HA -0.118 4.432 4.550 0.001 0.000 0.284 263 Y C 2.494 178.134 175.900 -0.433 0.000 1.154 263 Y CA 1.695 59.600 58.100 -0.324 0.000 1.149 263 Y CB -0.809 37.406 38.460 -0.409 0.000 0.976 263 Y HN 0.233 nan 8.280 nan 0.000 0.505 264 G N 0.285 108.859 108.800 -0.378 0.000 2.446 264 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 264 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 264 G C 1.713 176.455 174.900 -0.264 0.000 1.168 264 G CA 1.250 46.120 45.100 -0.384 0.000 0.771 264 G HN 0.464 nan 8.290 nan 0.000 0.551 265 L N 0.616 121.721 121.223 -0.197 0.000 2.083 265 L HA -0.057 4.283 4.340 0.001 0.000 0.209 265 L C 3.357 180.113 176.870 -0.190 0.000 1.083 265 L CA 0.939 55.688 54.840 -0.152 0.000 0.752 265 L CB -0.293 41.697 42.059 -0.115 0.000 0.899 265 L HN 0.323 nan 8.230 nan 0.000 0.433 266 A N 0.661 123.332 122.820 -0.249 0.000 2.015 266 A HA -0.176 4.145 4.320 0.001 0.000 0.219 266 A C 2.047 179.462 177.584 -0.281 0.000 1.163 266 A CA 1.514 53.399 52.037 -0.253 0.000 0.646 266 A CB -0.317 18.522 19.000 -0.268 0.000 0.806 266 A HN 0.536 nan 8.150 nan 0.000 0.448 267 K N -1.188 118.997 120.400 -0.358 0.000 2.397 267 K HA 0.135 4.455 4.320 0.001 0.000 0.202 267 K C -0.805 175.693 176.600 -0.170 0.000 1.022 267 K CA 0.288 56.397 56.287 -0.297 0.000 1.141 267 K CB 0.063 32.308 32.500 -0.425 0.000 0.857 267 K HN 0.089 nan 8.250 nan 0.000 0.514 268 D N 1.038 121.355 120.400 -0.137 0.000 2.723 268 D HA -0.169 4.471 4.640 0.001 0.000 0.236 268 D C -0.358 175.929 176.300 -0.022 0.000 1.138 268 D CA 1.165 55.127 54.000 -0.064 0.000 0.676 268 D CB -1.292 39.481 40.800 -0.045 0.000 1.069 268 D HN 0.618 nan 8.370 nan 0.000 0.430 269 A N 0.449 123.253 122.820 -0.026 0.000 2.498 269 A HA 0.444 4.764 4.320 0.001 0.000 0.239 269 A C -1.605 176.013 177.584 0.056 0.000 1.068 269 A CA -0.650 51.411 52.037 0.040 0.000 0.766 269 A CB 0.298 19.355 19.000 0.095 0.000 1.003 269 A HN 0.001 nan 8.150 nan 0.000 0.497 270 P HA 0.308 nan 4.420 nan 0.000 0.273 270 P C 1.050 178.398 177.300 0.080 0.000 1.250 270 P CA 0.348 63.502 63.100 0.089 0.000 0.793 270 P CB 0.558 32.309 31.700 0.085 0.000 1.011 271 A N 1.426 124.321 122.820 0.125 0.000 1.884 271 A HA -0.265 4.055 4.320 0.001 0.000 0.219 271 A C 2.172 179.723 177.584 -0.054 0.000 1.197 271 A CA 2.829 54.941 52.037 0.125 0.000 0.637 271 A CB -1.849 17.288 19.000 0.228 0.000 0.827 271 A HN 0.578 nan 8.150 nan 0.000 0.450 272 A N -0.927 121.885 122.820 -0.013 0.000 1.902 272 A HA -0.131 4.189 4.320 0.001 0.000 0.217 272 A C 1.929 179.477 177.584 -0.060 0.000 1.181 272 A CA 1.748 53.756 52.037 -0.048 0.000 0.623 272 A CB -0.436 18.576 19.000 0.021 0.000 0.818 272 A HN 0.492 nan 8.150 nan 0.000 0.443 273 E N -0.350 119.841 120.200 -0.014 0.000 2.106 273 E HA -0.149 4.202 4.350 0.001 0.000 0.192 273 E C 1.953 178.600 176.600 0.078 0.000 0.984 273 E CA 1.000 57.402 56.400 0.003 0.000 0.806 273 E CB -0.633 29.113 29.700 0.076 0.000 0.750 273 E HN 0.518 nan 8.360 nan 0.000 0.458 274 L N 0.983 122.228 121.223 0.037 0.000 1.989 274 L HA -0.173 4.168 4.340 0.001 0.000 0.211 274 L C 2.251 179.055 176.870 -0.110 0.000 1.071 274 L CA 1.584 56.407 54.840 -0.030 0.000 0.749 274 L CB -0.681 41.229 42.059 -0.248 0.000 0.890 274 L HN 0.065 nan 8.230 nan 0.000 0.431 275 L N -0.843 120.242 121.223 -0.229 0.000 2.131 275 L HA -0.232 4.108 4.340 0.001 0.000 0.210 275 L C 2.579 179.383 176.870 -0.110 0.000 1.092 275 L CA 1.444 56.152 54.840 -0.220 0.000 0.759 275 L CB -0.571 41.336 42.059 -0.253 0.000 0.903 275 L HN 0.280 nan 8.230 nan 0.000 0.435 276 K N -0.907 119.431 120.400 -0.103 0.000 2.057 276 K HA -0.171 4.149 4.320 0.001 0.000 0.206 276 K C 1.961 178.491 176.600 -0.116 0.000 1.050 276 K CA 1.542 57.747 56.287 -0.137 0.000 0.935 276 K CB -0.231 32.142 32.500 -0.212 0.000 0.715 276 K HN 0.240 nan 8.250 nan 0.000 0.439 277 W N 1.723 122.996 121.300 -0.046 0.000 2.338 277 W HA -0.104 4.556 4.660 0.000 0.000 0.304 277 W C 1.546 178.041 176.519 -0.040 0.000 1.212 277 W CA 0.730 58.066 57.345 -0.016 0.000 1.264 277 W CB -0.748 28.732 29.460 0.034 0.000 1.142 277 W HN 0.111 nan 8.180 nan 0.000 0.512 281 A N 0.977 123.847 122.820 0.084 0.000 1.898 281 A HA 0.431 4.751 4.320 0.001 0.000 0.216 281 A C 1.779 179.381 177.584 0.031 0.000 1.181 281 A CA 1.805 53.880 52.037 0.063 0.000 0.620 281 A CB -1.292 17.748 19.000 0.066 0.000 0.819 281 A HN 1.564 nan 8.150 nan 0.000 0.442 285 N N 1.432 120.137 118.700 0.007 0.000 2.084 285 N HA -0.054 4.686 4.740 0.001 0.000 0.190 285 N C 1.765 177.286 175.510 0.018 0.000 1.030 285 N CA 2.506 55.561 53.050 0.008 0.000 0.849 285 N CB -0.212 38.283 38.487 0.014 0.000 1.012 285 N HN 0.587 nan 8.380 nan 0.000 0.423 286 A N 0.041 122.867 122.820 0.010 0.000 2.019 286 A HA -0.165 4.155 4.320 0.001 0.000 0.219 286 A C 2.032 179.624 177.584 0.014 0.000 1.164 286 A CA 1.341 53.382 52.037 0.006 0.000 0.644 286 A CB -0.551 18.442 19.000 -0.012 0.000 0.805 286 A HN 0.533 nan 8.150 nan 0.000 0.449 287 Q N -0.320 119.494 119.800 0.022 0.000 2.297 287 Q HA -0.019 4.321 4.340 0.001 0.000 0.204 287 Q C -0.076 175.946 176.000 0.036 0.000 0.962 287 Q CA 0.422 56.245 55.803 0.032 0.000 0.879 287 Q CB 0.121 28.893 28.738 0.056 0.000 0.947 287 Q HN 0.554 nan 8.270 nan 0.000 0.462 288 E N 0.985 121.210 120.200 0.041 0.000 2.266 288 E HA 0.201 4.551 4.350 0.001 0.000 0.277 288 E C -0.451 176.188 176.600 0.064 0.000 1.018 288 E CA -0.332 56.108 56.400 0.067 0.000 0.840 288 E CB 1.313 31.073 29.700 0.100 0.000 1.082 288 E HN 0.057 nan 8.360 nan 0.000 0.395 292 G N 2.245 111.098 108.800 0.088 0.000 2.256 292 G HA2 -0.039 3.921 3.960 0.001 0.000 0.272 292 G HA3 -0.039 3.921 3.960 0.001 0.000 0.272 292 G C -0.258 174.737 174.900 0.158 0.000 1.076 292 G CA 0.995 46.153 45.100 0.097 0.000 0.882 292 G HN 1.745 nan 8.290 nan 0.000 0.497 293 H N -1.623 117.463 119.070 0.026 0.000 3.029 293 H HA 0.658 5.214 4.556 0.001 0.000 0.358 293 H C -0.512 174.829 175.328 0.021 0.000 1.129 293 H CA -0.031 56.032 56.048 0.025 0.000 1.230 293 H CB 2.199 31.974 29.762 0.023 0.000 1.827 293 H HN 1.002 nan 8.280 nan 0.000 0.530 294 V N 1.743 121.312 119.914 -0.576 0.000 2.925 294 V HA 0.470 4.590 4.120 0.001 0.000 0.311 294 V C -0.765 175.004 176.094 -0.541 0.000 1.104 294 V CA -0.980 61.063 62.300 -0.428 0.000 0.954 294 V CB 2.063 33.781 31.823 -0.175 0.000 1.022 294 V HN 0.850 nan 8.190 nan 0.000 0.427 295 D N 2.438 122.649 120.400 -0.316 0.000 2.313 295 D HA 0.258 4.898 4.640 0.001 0.000 0.239 295 D C 0.773 176.994 176.300 -0.133 0.000 1.142 295 D CA 0.119 54.007 54.000 -0.186 0.000 0.847 295 D CB 1.896 42.634 40.800 -0.104 0.000 1.082 295 D HN 0.486 nan 8.370 nan 0.000 0.480 296 V N 4.725 124.574 119.914 -0.108 0.000 2.720 296 V HA -0.168 3.952 4.120 0.001 0.000 0.256 296 V C 1.747 177.794 176.094 -0.079 0.000 1.082 296 V CA 1.654 63.905 62.300 -0.082 0.000 1.101 296 V CB -0.129 31.654 31.823 -0.067 0.000 0.693 296 V HN 0.495 nan 8.190 nan 0.000 0.479 297 E N -0.045 120.103 120.200 -0.087 0.000 2.107 297 E HA -0.114 4.236 4.350 0.001 0.000 0.191 297 E C 2.051 178.550 176.600 -0.169 0.000 0.982 297 E CA 0.814 57.155 56.400 -0.100 0.000 0.809 297 E CB -0.481 29.174 29.700 -0.074 0.000 0.756 297 E HN 0.601 nan 8.360 nan 0.000 0.459 298 N N 0.772 119.355 118.700 -0.195 0.000 2.084 298 N HA -0.120 4.620 4.740 0.001 0.000 0.190 298 N C 2.061 177.248 175.510 -0.539 0.000 1.030 298 N CA 0.940 53.772 53.050 -0.363 0.000 0.849 298 N CB -0.372 37.995 38.487 -0.200 0.000 1.012 298 N HN -0.003 nan 8.380 nan 0.000 0.423 299 V N 1.782 121.554 119.914 -0.236 0.000 2.255 299 V HA -0.242 3.879 4.120 0.001 0.000 0.247 299 V C 2.227 178.205 176.094 -0.194 0.000 1.051 299 V CA 1.630 63.855 62.300 -0.124 0.000 1.018 299 V CB -0.427 31.390 31.823 -0.010 0.000 0.641 299 V HN 0.325 nan 8.190 nan 0.000 0.445 300 K N -0.191 120.105 120.400 -0.173 0.000 2.097 300 K HA -0.213 4.108 4.320 0.001 0.000 0.206 300 K C 2.259 178.741 176.600 -0.196 0.000 1.049 300 K CA 1.462 57.642 56.287 -0.178 0.000 0.933 300 K CB -0.226 32.217 32.500 -0.095 0.000 0.717 300 K HN 0.411 nan 8.250 nan 0.000 0.442 301 K N -0.063 120.193 120.400 -0.241 0.000 2.032 301 K HA -0.148 4.172 4.320 0.001 0.000 0.209 301 K C 2.058 178.563 176.600 -0.159 0.000 1.048 301 K CA 1.385 57.539 56.287 -0.223 0.000 0.927 301 K CB -0.112 32.212 32.500 -0.293 0.000 0.712 301 K HN 0.233 nan 8.250 nan 0.000 0.441 302 H N 0.588 119.594 119.070 -0.107 0.000 2.389 302 H HA -0.002 4.555 4.556 0.001 0.000 0.299 302 H C 1.105 176.345 175.328 -0.146 0.000 1.081 302 H CA 0.579 56.561 56.048 -0.109 0.000 1.345 302 H CB -0.581 29.122 29.762 -0.099 0.000 1.393 302 H HN 0.057 nan 8.280 nan 0.000 0.520 306 I N 1.967 122.512 120.570 -0.042 0.000 2.392 306 I HA 0.226 4.397 4.170 0.001 0.000 0.295 306 I C -0.324 175.773 176.117 -0.034 0.000 0.985 306 I CA -0.303 60.970 61.300 -0.046 0.000 1.221 306 I CB 1.488 39.449 38.000 -0.065 0.000 1.366 306 I HN -0.159 nan 8.210 nan 0.000 0.467 307 Q N 5.020 124.809 119.800 -0.019 0.000 2.325 307 Q HA 0.457 4.797 4.340 0.001 0.000 0.262 307 Q C -0.993 175.016 176.000 0.014 0.000 0.968 307 Q CA -0.462 55.340 55.803 -0.002 0.000 0.877 307 Q CB 2.151 30.892 28.738 0.004 0.000 1.253 307 Q HN 0.387 nan 8.270 nan 0.000 0.448 308 V N 3.658 123.590 119.914 0.029 0.000 2.364 308 V HA 0.334 4.455 4.120 0.001 0.000 0.272 308 V C -0.441 175.726 176.094 0.122 0.000 1.036 308 V CA -0.655 61.690 62.300 0.075 0.000 0.880 308 V CB 1.307 33.164 31.823 0.057 0.000 0.991 308 V HN 0.531 nan 8.190 nan 0.000 0.460 309 V N 5.168 125.170 119.914 0.146 0.000 2.357 309 V HA 0.322 4.442 4.120 0.001 0.000 0.284 309 V C 0.285 176.464 176.094 0.141 0.000 1.018 309 V CA -0.772 61.597 62.300 0.115 0.000 0.841 309 V CB 1.414 33.275 31.823 0.063 0.000 0.991 309 V HN 0.872 nan 8.190 nan 0.000 0.437 310 E N 4.499 124.752 120.200 0.088 0.000 2.344 310 E HA 0.222 4.573 4.350 0.001 0.000 0.270 310 E C -0.643 175.906 176.600 -0.084 0.000 1.021 310 E CA -0.388 55.975 56.400 -0.061 0.000 0.887 310 E CB 0.977 30.634 29.700 -0.073 0.000 0.997 310 E HN 0.378 nan 8.360 nan 0.000 0.429 311 I N 2.371 122.872 120.570 -0.115 0.000 2.396 311 I HA 0.184 4.355 4.170 0.001 0.000 0.292 311 I C 0.707 176.738 176.117 -0.143 0.000 0.999 311 I CA -0.662 60.577 61.300 -0.102 0.000 1.310 311 I CB 0.661 38.626 38.000 -0.059 0.000 1.404 311 I HN 0.465 nan 8.210 nan 0.000 0.496 312 A N 7.349 130.045 122.820 -0.208 0.000 2.386 312 A HA 0.371 4.691 4.320 0.001 0.000 0.248 312 A C 0.457 177.934 177.584 -0.179 0.000 1.082 312 A CA -0.484 51.379 52.037 -0.290 0.000 0.789 312 A CB 0.252 18.904 19.000 -0.580 0.000 1.025 312 A HN 0.611 nan 8.150 nan 0.000 0.490 313 K N 1.309 121.638 120.400 -0.119 0.000 2.107 313 K HA 0.157 4.477 4.320 0.001 0.000 0.251 313 K C 0.965 177.510 176.600 -0.091 0.000 1.012 313 K CA -0.261 55.981 56.287 -0.075 0.000 0.920 313 K CB 0.434 32.910 32.500 -0.040 0.000 1.033 313 K HN 0.791 nan 8.250 nan 0.000 0.478 314 E N 0.693 120.843 120.200 -0.084 0.000 2.130 314 E HA -0.174 4.177 4.350 0.001 0.000 0.196 314 E C 1.517 178.046 176.600 -0.118 0.000 0.998 314 E CA 1.616 57.968 56.400 -0.080 0.000 0.806 314 E CB -0.154 29.514 29.700 -0.053 0.000 0.738 314 E HN 0.816 nan 8.360 nan 0.000 0.459 315 G N 0.515 109.188 108.800 -0.211 0.000 3.026 315 G HA2 -0.113 3.848 3.960 0.001 0.000 0.208 315 G HA3 -0.113 3.848 3.960 0.001 0.000 0.208 315 G C 0.060 174.591 174.900 -0.615 0.000 1.169 315 G CA -0.295 44.471 45.100 -0.558 0.000 0.788 315 G HN 0.185 nan 8.290 nan 0.000 0.533 316 H N 0.614 119.449 119.070 -0.393 0.000 3.070 316 H HA 0.126 4.682 4.556 0.001 0.000 0.313 316 H C 1.038 176.154 175.328 -0.353 0.000 0.997 316 H CA 0.579 56.389 56.048 -0.397 0.000 1.438 316 H CB 0.153 29.660 29.762 -0.425 0.000 1.455 316 H HN 0.411 nan 8.280 nan 0.000 0.575 317 H N 2.120 121.058 119.070 -0.219 0.000 3.415 317 H HA -0.247 4.309 4.556 0.001 0.000 0.213 317 H C 0.864 176.190 175.328 -0.003 0.000 1.091 317 H CA 0.766 56.763 56.048 -0.085 0.000 1.182 317 H CB -2.233 27.524 29.762 -0.008 0.000 1.160 317 H HN 0.807 nan 8.280 nan 0.000 0.319 318 H N 0.000 119.095 119.070 0.042 0.000 2.539 318 H HA 0.000 4.556 4.556 0.001 0.000 0.296 318 H CA 0.000 56.063 56.048 0.026 0.000 1.023 318 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 318 H HN 0.000 nan 8.280 nan 0.000 0.496