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 2nvx_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.596 176.600 -0.007 0.000 1.382 3 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 4 E N 2.386 122.582 120.200 -0.006 0.000 2.620 4 E HA 0.621 4.972 4.350 0.001 0.000 0.255 4 E C 0.942 177.539 176.600 -0.005 0.000 1.346 4 E CA -0.221 56.176 56.400 -0.004 0.000 1.013 4 E CB 0.332 30.030 29.700 -0.003 0.000 1.131 4 E HN 0.971 nan 8.360 nan 0.000 0.608 5 G N -0.165 108.634 108.800 -0.002 0.000 2.528 5 G HA2 -0.234 3.727 3.960 0.001 0.000 0.262 5 G HA3 -0.234 3.727 3.960 0.001 0.000 0.262 5 G C -2.156 172.744 174.900 -0.000 0.000 1.200 5 G CA -0.375 44.724 45.100 -0.002 0.000 0.951 5 G HN 0.688 nan 8.290 nan 0.000 0.566 6 P HA 0.200 nan 4.420 nan 0.000 0.264 6 P C -0.449 176.851 177.300 -0.001 0.000 1.173 6 P CA 0.725 63.825 63.100 0.001 0.000 0.761 6 P CB 0.381 32.076 31.700 -0.009 0.000 0.794 7 Q N 1.552 121.356 119.800 0.008 0.000 2.330 7 Q HA 0.463 4.803 4.340 0.001 0.000 0.269 7 Q C -0.977 175.029 176.000 0.010 0.000 1.022 7 Q CA -0.694 55.111 55.803 0.003 0.000 0.796 7 Q CB 2.143 30.884 28.738 0.005 0.000 1.271 7 Q HN 0.131 nan 8.270 nan 0.000 0.450 8 V N 2.562 122.472 119.914 -0.007 0.000 2.448 8 V HA 0.468 4.588 4.120 0.001 0.000 0.295 8 V C -0.365 175.729 176.094 0.000 0.000 1.025 8 V CA -0.801 61.497 62.300 -0.003 0.000 0.859 8 V CB 1.796 33.558 31.823 -0.101 0.000 0.988 8 V HN 0.554 nan 8.190 nan 0.000 0.431 9 K N 5.135 125.555 120.400 0.034 0.000 2.450 9 K HA 0.574 4.895 4.320 0.001 0.000 0.257 9 K C -0.993 175.644 176.600 0.061 0.000 0.953 9 K CA -0.604 55.697 56.287 0.024 0.000 0.844 9 K CB 1.867 34.369 32.500 0.004 0.000 1.103 9 K HN 0.454 nan 8.250 nan 0.000 0.429 10 I N 4.854 125.452 120.570 0.048 0.000 2.308 10 I HA 0.110 4.281 4.170 0.001 0.000 0.293 10 I C 1.451 177.602 176.117 0.057 0.000 1.078 10 I CA 0.193 61.541 61.300 0.079 0.000 1.292 10 I CB 0.362 38.389 38.000 0.044 0.000 1.423 10 I HN 0.604 nan 8.210 nan 0.000 0.493 11 R N 4.099 124.630 120.500 0.052 0.000 2.075 11 R HA -0.009 4.331 4.340 0.001 0.000 0.230 11 R C 0.112 176.445 176.300 0.054 0.000 1.140 11 R CA 1.137 57.254 56.100 0.027 0.000 0.928 11 R CB 0.211 30.497 30.300 -0.023 0.000 0.834 11 R HN 0.604 nan 8.270 nan 0.000 0.429 12 E N -1.250 118.989 120.200 0.064 0.000 2.314 12 E HA 0.543 4.894 4.350 0.001 0.000 0.272 12 E C -1.745 174.899 176.600 0.072 0.000 0.884 12 E CA -0.566 55.872 56.400 0.063 0.000 0.753 12 E CB 2.445 32.181 29.700 0.059 0.000 1.213 12 E HN 0.282 nan 8.360 nan 0.000 0.432 13 A N 1.755 124.610 122.820 0.058 0.000 2.381 13 A HA 0.721 5.041 4.320 0.001 0.000 0.299 13 A C -0.579 177.031 177.584 0.044 0.000 1.049 13 A CA -0.520 51.551 52.037 0.057 0.000 0.715 13 A CB 1.252 20.279 19.000 0.046 0.000 1.222 13 A HN 0.578 nan 8.150 nan 0.000 0.428 14 S N 1.686 117.413 115.700 0.045 0.000 2.900 14 S HA 0.527 4.998 4.470 0.001 0.000 0.320 14 S C 0.502 175.122 174.600 0.033 0.000 1.130 14 S CA -0.571 57.651 58.200 0.035 0.000 0.863 14 S CB 0.853 64.074 63.200 0.035 0.000 1.295 14 S HN 0.520 nan 8.310 nan 0.000 0.596 15 K N 0.128 120.545 120.400 0.028 0.000 2.288 15 K HA 0.155 4.476 4.320 0.001 0.000 0.201 15 K C -0.052 176.566 176.600 0.031 0.000 1.048 15 K CA 1.087 57.389 56.287 0.025 0.000 0.956 15 K CB -0.066 32.446 32.500 0.020 0.000 0.746 15 K HN 0.442 nan 8.250 nan 0.000 0.461 16 D N -0.452 119.970 120.400 0.036 0.000 2.538 16 D HA 0.118 4.759 4.640 0.001 0.000 0.241 16 D C -0.795 175.534 176.300 0.050 0.000 1.297 16 D CA 0.069 54.094 54.000 0.040 0.000 0.804 16 D CB 0.589 41.410 40.800 0.035 0.000 1.122 16 D HN 0.000 nan 8.370 nan 0.000 0.519 17 N N 0.561 119.294 118.700 0.055 0.000 2.430 17 N HA 0.258 4.999 4.740 0.001 0.000 0.290 17 N C -0.862 174.701 175.510 0.089 0.000 1.063 17 N CA -0.273 52.818 53.050 0.067 0.000 0.883 17 N CB 2.986 41.506 38.487 0.055 0.000 1.465 17 N HN -0.282 nan 8.380 nan 0.000 0.493 18 V N 0.711 120.704 119.914 0.131 0.000 2.326 18 V HA 0.303 4.424 4.120 0.001 0.000 0.281 18 V C -0.207 176.042 176.094 0.257 0.000 1.015 18 V CA -0.801 61.622 62.300 0.204 0.000 0.823 18 V CB 1.411 33.393 31.823 0.265 0.000 1.009 18 V HN 0.457 nan 8.190 nan 0.000 0.436 19 D N 5.690 126.198 120.400 0.181 0.000 2.396 19 D HA 0.507 5.148 4.640 0.001 0.000 0.225 19 D C -0.707 175.690 176.300 0.161 0.000 1.121 19 D CA -0.162 53.891 54.000 0.088 0.000 0.853 19 D CB 0.921 41.748 40.800 0.045 0.000 1.043 19 D HN 0.440 nan 8.370 nan 0.000 0.500 20 F N 2.230 122.176 119.950 -0.007 0.000 2.588 20 F HA 0.578 5.106 4.527 0.001 0.000 0.314 20 F C -0.781 174.974 175.800 -0.074 0.000 1.069 20 F CA -1.334 56.643 58.000 -0.039 0.000 0.931 20 F CB 0.917 39.902 39.000 -0.025 0.000 1.260 20 F HN -0.083 nan 8.300 nan 0.000 0.465 21 I N 3.185 123.793 120.570 0.064 0.000 2.440 21 I HA 0.378 4.548 4.170 0.001 0.000 0.294 21 I C -0.626 175.538 176.117 0.078 0.000 0.995 21 I CA -0.745 60.482 61.300 -0.121 0.000 1.306 21 I CB 1.431 39.307 38.000 -0.207 0.000 1.407 21 I HN 0.723 nan 8.210 nan 0.000 0.501 22 L N 5.195 126.436 121.223 0.031 0.000 2.353 22 L HA 0.344 4.684 4.340 0.001 0.000 0.270 22 L C -0.181 176.748 176.870 0.098 0.000 1.003 22 L CA 0.042 54.965 54.840 0.139 0.000 0.862 22 L CB 0.988 43.176 42.059 0.215 0.000 1.221 22 L HN 0.641 nan 8.230 nan 0.000 0.430 23 S N 2.350 118.080 115.700 0.050 0.000 2.654 23 S HA 0.318 4.789 4.470 0.001 0.000 0.283 23 S C 0.239 174.873 174.600 0.058 0.000 1.180 23 S CA -0.553 57.670 58.200 0.039 0.000 1.021 23 S CB 1.328 64.527 63.200 -0.001 0.000 1.018 23 S HN 0.727 nan 8.310 nan 0.000 0.532 24 N N 0.403 119.139 118.700 0.061 0.000 2.696 24 N HA -0.160 4.581 4.740 0.001 0.000 0.256 24 N C -0.917 174.627 175.510 0.056 0.000 1.031 24 N CA 0.748 53.829 53.050 0.051 0.000 0.730 24 N CB -1.521 36.982 38.487 0.027 0.000 0.894 24 N HN 0.599 nan 8.380 nan 0.000 0.544 25 V N -2.071 117.901 119.914 0.098 0.000 3.087 25 V HA 0.597 4.718 4.120 0.001 0.000 0.306 25 V C 0.257 176.403 176.094 0.086 0.000 1.187 25 V CA -1.287 61.041 62.300 0.046 0.000 0.999 25 V CB 2.031 33.830 31.823 -0.040 0.000 1.049 25 V HN 0.080 nan 8.190 nan 0.000 0.431 26 D N 0.637 121.047 120.400 0.017 0.000 2.357 26 D HA 0.340 4.980 4.640 0.001 0.000 0.242 26 D C 0.906 177.191 176.300 -0.025 0.000 1.153 26 D CA -0.159 53.862 54.000 0.036 0.000 0.918 26 D CB 1.387 42.195 40.800 0.014 0.000 1.181 26 D HN 0.687 nan 8.370 nan 0.000 0.435 27 L N 2.298 123.565 121.223 0.074 0.000 2.046 27 L HA -0.125 4.216 4.340 0.001 0.000 0.208 27 L C 1.910 178.751 176.870 -0.049 0.000 1.077 27 L CA 2.019 56.895 54.840 0.060 0.000 0.747 27 L CB -0.578 41.538 42.059 0.095 0.000 0.896 27 L HN 0.516 nan 8.230 nan 0.000 0.432 28 A N -0.694 122.111 122.820 -0.024 0.000 1.940 28 A HA -0.286 4.035 4.320 0.001 0.000 0.219 28 A C 2.398 179.940 177.584 -0.069 0.000 1.176 28 A CA 2.322 54.340 52.037 -0.032 0.000 0.631 28 A CB -0.650 18.343 19.000 -0.011 0.000 0.814 28 A HN 0.611 nan 8.150 nan 0.000 0.446 29 M N -0.810 118.732 119.600 -0.096 0.000 2.123 29 M HA -0.018 4.463 4.480 0.001 0.000 0.263 29 M C 2.383 178.600 176.300 -0.139 0.000 1.069 29 M CA 1.397 56.636 55.300 -0.101 0.000 1.133 29 M CB -0.234 32.311 32.600 -0.090 0.000 1.356 29 M HN 0.428 nan 8.290 nan 0.000 0.415 30 A N 0.785 123.445 122.820 -0.267 0.000 1.873 30 A HA -0.287 4.034 4.320 0.001 0.000 0.218 30 A C 1.777 179.297 177.584 -0.106 0.000 1.193 30 A CA 2.479 54.366 52.037 -0.251 0.000 0.629 30 A CB -1.426 17.120 19.000 -0.756 0.000 0.826 30 A HN 0.688 nan 8.150 nan 0.000 0.447 31 N N -0.123 118.487 118.700 -0.150 0.000 2.061 31 N HA -0.136 4.605 4.740 0.001 0.000 0.193 31 N C 1.775 177.185 175.510 -0.167 0.000 1.030 31 N CA 2.198 55.106 53.050 -0.236 0.000 0.856 31 N CB -0.372 38.030 38.487 -0.142 0.000 1.023 31 N HN 0.320 nan 8.380 nan 0.000 0.424 32 S N -0.613 115.026 115.700 -0.102 0.000 2.453 32 S HA 0.027 4.497 4.470 0.001 0.000 0.231 32 S C 1.566 176.135 174.600 -0.053 0.000 1.005 32 S CA 0.269 58.428 58.200 -0.069 0.000 0.949 32 S CB -0.268 62.902 63.200 -0.049 0.000 0.774 32 S HN 0.373 nan 8.310 nan 0.000 0.510 33 L N 2.648 123.842 121.223 -0.048 0.000 2.027 33 L HA 0.013 4.354 4.340 0.001 0.000 0.206 33 L C 2.296 179.164 176.870 -0.003 0.000 1.074 33 L CA 1.747 56.581 54.840 -0.010 0.000 0.745 33 L CB -0.683 41.388 42.059 0.020 0.000 0.898 33 L HN 0.185 nan 8.230 nan 0.000 0.433 34 R N -0.115 120.364 120.500 -0.035 0.000 2.082 34 R HA -0.206 4.135 4.340 0.001 0.000 0.234 34 R C 2.312 178.583 176.300 -0.049 0.000 1.136 34 R CA 2.057 58.127 56.100 -0.050 0.000 0.935 34 R CB -0.395 29.804 30.300 -0.168 0.000 0.842 34 R HN 0.374 nan 8.270 nan 0.000 0.430 35 R N 0.162 120.618 120.500 -0.073 0.000 2.139 35 R HA -0.100 4.241 4.340 0.001 0.000 0.243 35 R C 2.332 178.620 176.300 -0.019 0.000 1.145 35 R CA 1.563 57.633 56.100 -0.049 0.000 0.976 35 R CB -0.401 29.866 30.300 -0.054 0.000 0.866 35 R HN 0.155 nan 8.270 nan 0.000 0.449 36 V N 1.310 121.216 119.914 -0.013 0.000 2.323 36 V HA -0.198 3.923 4.120 0.001 0.000 0.244 36 V C 2.324 178.427 176.094 0.015 0.000 1.041 36 V CA 1.697 63.998 62.300 0.002 0.000 1.025 36 V CB -0.379 31.444 31.823 0.000 0.000 0.656 36 V HN 0.286 nan 8.190 nan 0.000 0.451 37 M N -0.754 118.859 119.600 0.021 0.000 2.195 37 M HA -0.186 4.295 4.480 0.001 0.000 0.260 37 M C 2.093 178.413 176.300 0.034 0.000 1.066 37 M CA 1.762 57.084 55.300 0.035 0.000 1.089 37 M CB -0.400 32.232 32.600 0.052 0.000 1.377 37 M HN 0.273 nan 8.290 nan 0.000 0.411 38 I N -0.487 120.096 120.570 0.021 0.000 2.277 38 I HA -0.113 4.058 4.170 0.001 0.000 0.243 38 I C 1.932 178.068 176.117 0.033 0.000 1.094 38 I CA 1.369 62.682 61.300 0.022 0.000 1.393 38 I CB -0.650 37.352 38.000 0.003 0.000 1.078 38 I HN 0.197 nan 8.210 nan 0.000 0.417 39 A N -0.657 122.180 122.820 0.029 0.000 2.603 39 A HA 0.292 4.613 4.320 0.001 0.000 0.277 39 A C 1.231 178.842 177.584 0.045 0.000 1.158 39 A CA -0.127 51.935 52.037 0.041 0.000 0.962 39 A CB 0.166 19.183 19.000 0.028 0.000 1.189 39 A HN 0.306 nan 8.150 nan 0.000 0.552 40 E N -0.475 119.748 120.200 0.038 0.000 2.633 40 E HA 0.208 4.559 4.350 0.001 0.000 0.222 40 E C -0.086 176.533 176.600 0.031 0.000 0.899 40 E CA -0.136 56.282 56.400 0.032 0.000 1.292 40 E CB 0.693 30.404 29.700 0.018 0.000 1.257 40 E HN 0.749 nan 8.360 nan 0.000 0.626 41 I N 0.444 121.035 120.570 0.034 0.000 2.371 41 I HA 0.430 4.601 4.170 0.001 0.000 0.290 41 I C -2.534 173.597 176.117 0.023 0.000 1.028 41 I CA -2.417 58.899 61.300 0.026 0.000 1.345 41 I CB 0.360 38.376 38.000 0.027 0.000 1.407 41 I HN -0.290 nan 8.210 nan 0.000 0.501 42 P HA 0.368 nan 4.420 nan 0.000 0.277 42 P C -0.345 176.929 177.300 -0.044 0.000 1.240 42 P CA -0.193 62.871 63.100 -0.061 0.000 0.798 42 P CB 1.513 33.137 31.700 -0.126 0.000 0.979 43 T N 0.523 115.051 114.554 -0.044 0.000 2.645 43 T HA 0.570 4.921 4.350 0.001 0.000 0.300 43 T C -1.963 172.777 174.700 0.066 0.000 1.210 43 T CA -0.517 61.601 62.100 0.031 0.000 1.034 43 T CB 0.349 69.284 68.868 0.112 0.000 1.537 43 T HN 0.168 nan 8.240 nan 0.000 0.492 44 L N 1.625 122.929 121.223 0.134 0.000 2.329 44 L HA 0.946 5.287 4.340 0.001 0.000 0.279 44 L C -0.551 176.474 176.870 0.258 0.000 1.014 44 L CA -0.002 54.946 54.840 0.181 0.000 0.814 44 L CB 1.260 43.356 42.059 0.061 0.000 1.257 44 L HN 0.980 nan 8.230 nan 0.000 0.424 45 A N 4.125 127.147 122.820 0.336 0.000 2.612 45 A HA 0.599 4.920 4.320 0.001 0.000 0.293 45 A C -1.204 176.380 177.584 -0.001 0.000 1.075 45 A CA -0.735 51.332 52.037 0.050 0.000 0.680 45 A CB 0.802 19.699 19.000 -0.171 0.000 1.279 45 A HN 0.469 nan 8.150 nan 0.000 0.411 46 I N 1.316 121.829 120.570 -0.094 0.000 2.775 46 I HA 0.033 4.204 4.170 0.001 0.000 0.290 46 I C 0.649 176.681 176.117 -0.142 0.000 1.203 46 I CA 1.137 62.381 61.300 -0.094 0.000 1.433 46 I CB 0.384 38.320 38.000 -0.108 0.000 1.354 46 I HN 0.942 nan 8.210 nan 0.000 0.579 47 D N 2.747 123.110 120.400 -0.061 0.000 2.403 47 D HA 0.012 4.652 4.640 0.001 0.000 0.280 47 D C 0.383 176.657 176.300 -0.043 0.000 1.091 47 D CA 0.346 54.314 54.000 -0.053 0.000 0.884 47 D CB 0.751 41.639 40.800 0.148 0.000 1.427 47 D HN 0.445 nan 8.370 nan 0.000 0.504 48 S N 0.108 115.784 115.700 -0.040 0.000 2.454 48 S HA 0.672 5.142 4.470 0.001 0.000 0.306 48 S C -1.093 173.480 174.600 -0.045 0.000 1.100 48 S CA -0.506 57.675 58.200 -0.033 0.000 1.087 48 S CB 1.182 64.370 63.200 -0.020 0.000 1.019 48 S HN -0.048 nan 8.310 nan 0.000 0.480 49 V N 4.864 124.763 119.914 -0.026 0.000 2.525 49 V HA 0.491 4.612 4.120 0.001 0.000 0.299 49 V C -0.373 175.722 176.094 0.001 0.000 1.034 49 V CA -0.703 61.586 62.300 -0.019 0.000 0.863 49 V CB 1.672 33.483 31.823 -0.020 0.000 0.999 49 V HN 0.899 nan 8.190 nan 0.000 0.423 50 E N 3.709 123.912 120.200 0.005 0.000 2.145 50 E HA 0.560 4.910 4.350 0.001 0.000 0.262 50 E C -1.416 175.193 176.600 0.014 0.000 0.883 50 E CA -0.463 55.946 56.400 0.016 0.000 0.748 50 E CB 1.903 31.619 29.700 0.026 0.000 1.140 50 E HN 0.511 nan 8.360 nan 0.000 0.417 51 V N 4.890 124.814 119.914 0.016 0.000 2.432 51 V HA 0.093 4.214 4.120 0.001 0.000 0.275 51 V C 1.074 177.177 176.094 0.015 0.000 1.043 51 V CA -0.043 62.267 62.300 0.016 0.000 0.925 51 V CB 1.339 33.174 31.823 0.020 0.000 0.985 51 V HN 0.846 nan 8.190 nan 0.000 0.466 52 E N 3.127 123.334 120.200 0.013 0.000 2.057 52 E HA 0.062 4.413 4.350 0.001 0.000 0.191 52 E C -0.038 176.567 176.600 0.009 0.000 0.959 52 E CA 0.847 57.252 56.400 0.009 0.000 0.828 52 E CB 0.557 30.259 29.700 0.005 0.000 0.800 52 E HN 0.773 nan 8.360 nan 0.000 0.460 53 T N 0.586 115.147 114.554 0.012 0.000 3.071 53 T HA 0.305 4.656 4.350 0.001 0.000 0.311 53 T C -1.083 173.631 174.700 0.025 0.000 1.042 53 T CA -0.871 61.239 62.100 0.017 0.000 1.028 53 T CB 1.413 70.290 68.868 0.014 0.000 1.068 53 T HN -0.010 nan 8.240 nan 0.000 0.451 54 N N 2.122 120.836 118.700 0.024 0.000 2.727 54 N HA 0.224 4.965 4.740 0.001 0.000 0.252 54 N C 0.133 175.654 175.510 0.019 0.000 1.283 54 N CA -0.596 52.467 53.050 0.022 0.000 0.782 54 N CB 0.835 39.334 38.487 0.020 0.000 1.199 54 N HN 0.716 nan 8.380 nan 0.000 0.520 55 T N -1.060 113.510 114.554 0.026 0.000 3.260 55 T HA 0.245 4.596 4.350 0.001 0.000 0.254 55 T C 0.389 175.091 174.700 0.003 0.000 0.951 55 T CA -0.357 61.755 62.100 0.020 0.000 0.918 55 T CB -0.548 68.342 68.868 0.037 0.000 1.098 55 T HN 0.203 nan 8.240 nan 0.000 0.563 56 T N 0.539 115.087 114.554 -0.010 0.000 2.810 56 T HA 0.372 4.723 4.350 0.001 0.000 0.277 56 T C 1.712 176.383 174.700 -0.048 0.000 0.973 56 T CA -0.665 61.414 62.100 -0.035 0.000 0.949 56 T CB 1.316 70.155 68.868 -0.048 0.000 1.075 56 T HN 0.085 nan 8.240 nan 0.000 0.537 57 V N -0.650 119.221 119.914 -0.073 0.000 3.052 57 V HA 0.161 4.281 4.120 0.001 0.000 0.254 57 V C 1.008 177.028 176.094 -0.124 0.000 1.100 57 V CA 0.502 62.752 62.300 -0.084 0.000 1.112 57 V CB -1.046 30.725 31.823 -0.087 0.000 0.738 57 V HN 0.573 nan 8.190 nan 0.000 0.469 58 L N 1.964 123.084 121.223 -0.171 0.000 2.462 58 L HA 0.432 4.773 4.340 0.001 0.000 0.272 58 L C 0.899 177.715 176.870 -0.091 0.000 1.166 58 L CA -0.027 54.664 54.840 -0.248 0.000 0.880 58 L CB 0.249 42.126 42.059 -0.304 0.000 1.142 58 L HN 0.286 nan 8.230 nan 0.000 0.473 59 A N 3.035 125.843 122.820 -0.021 0.000 2.429 59 A HA 0.045 4.365 4.320 0.001 0.000 0.242 59 A C 1.022 178.666 177.584 0.100 0.000 1.088 59 A CA -0.364 51.711 52.037 0.063 0.000 0.784 59 A CB 0.233 19.297 19.000 0.108 0.000 1.038 59 A HN 0.845 nan 8.150 nan 0.000 0.501 60 D N 0.710 121.154 120.400 0.073 0.000 2.156 60 D HA -0.201 4.439 4.640 0.001 0.000 0.190 60 D C 1.736 178.092 176.300 0.094 0.000 0.998 60 D CA 2.021 56.061 54.000 0.067 0.000 0.842 60 D CB -0.226 40.602 40.800 0.045 0.000 0.974 60 D HN 0.837 nan 8.370 nan 0.000 0.447 61 E N 0.331 120.585 120.200 0.090 0.000 2.511 61 E HA -0.116 4.235 4.350 0.001 0.000 0.196 61 E C 1.909 178.576 176.600 0.112 0.000 1.066 61 E CA 0.058 56.504 56.400 0.078 0.000 0.871 61 E CB -0.617 29.105 29.700 0.035 0.000 0.863 61 E HN 0.393 nan 8.360 nan 0.000 0.520 62 F N 1.297 121.255 119.950 0.013 0.000 2.149 62 F HA 0.023 4.550 4.527 0.001 0.000 0.294 62 F C 2.188 178.019 175.800 0.051 0.000 1.095 62 F CA 0.917 58.926 58.000 0.015 0.000 1.276 62 F CB 0.119 39.115 39.000 -0.006 0.000 1.023 62 F HN -0.111 nan 8.300 nan 0.000 0.480 63 I N 0.317 121.100 120.570 0.355 0.000 2.179 63 I HA -0.297 3.874 4.170 0.001 0.000 0.242 63 I C 2.761 178.968 176.117 0.149 0.000 1.088 63 I CA 1.096 62.529 61.300 0.221 0.000 1.357 63 I CB -1.170 36.893 38.000 0.105 0.000 1.051 63 I HN 0.192 nan 8.210 nan 0.000 0.409 64 A N 0.721 123.605 122.820 0.107 0.000 1.940 64 A HA -0.363 3.957 4.320 0.001 0.000 0.221 64 A C 2.204 179.803 177.584 0.024 0.000 1.190 64 A CA 2.636 54.701 52.037 0.047 0.000 0.647 64 A CB -1.302 17.718 19.000 0.034 0.000 0.821 64 A HN 0.636 nan 8.150 nan 0.000 0.457 65 H N -0.276 118.769 119.070 -0.042 0.000 2.293 65 H HA -0.104 4.452 4.556 0.001 0.000 0.300 65 H C 2.271 177.564 175.328 -0.058 0.000 1.082 65 H CA 2.151 58.147 56.048 -0.087 0.000 1.308 65 H CB -0.103 29.570 29.762 -0.149 0.000 1.375 65 H HN 0.486 nan 8.280 nan 0.000 0.495 66 R N 0.206 120.741 120.500 0.059 0.000 2.096 66 R HA -0.109 4.232 4.340 0.001 0.000 0.235 66 R C 2.595 178.856 176.300 -0.066 0.000 1.127 66 R CA 1.498 57.616 56.100 0.029 0.000 0.968 66 R CB -0.521 29.879 30.300 0.166 0.000 0.861 66 R HN 0.361 nan 8.270 nan 0.000 0.440 67 L N 0.474 121.667 121.223 -0.049 0.000 2.013 67 L HA -0.167 4.174 4.340 0.001 0.000 0.212 67 L C 2.703 179.495 176.870 -0.130 0.000 1.073 67 L CA 1.617 56.417 54.840 -0.065 0.000 0.753 67 L CB -1.283 40.748 42.059 -0.047 0.000 0.890 67 L HN 0.367 nan 8.230 nan 0.000 0.432 68 G N 0.734 109.408 108.800 -0.210 0.000 2.599 68 G HA2 -0.314 3.646 3.960 0.001 0.000 0.219 68 G HA3 -0.314 3.646 3.960 0.001 0.000 0.219 68 G C 1.404 176.144 174.900 -0.267 0.000 1.193 68 G CA 1.256 46.171 45.100 -0.308 0.000 0.778 68 G HN 0.274 nan 8.290 nan 0.000 0.589 69 L N 0.653 121.727 121.223 -0.248 0.000 2.551 69 L HA 0.238 4.579 4.340 0.001 0.000 0.228 69 L C 1.035 177.850 176.870 -0.091 0.000 1.153 69 L CA 0.041 54.782 54.840 -0.167 0.000 0.851 69 L CB -0.225 41.741 42.059 -0.155 0.000 0.959 69 L HN 0.154 nan 8.230 nan 0.000 0.451 70 I N 2.555 123.078 120.570 -0.079 0.000 2.517 70 I HA 0.067 4.238 4.170 0.001 0.000 0.285 70 I C -1.640 174.465 176.117 -0.021 0.000 1.106 70 I CA -1.696 59.585 61.300 -0.031 0.000 1.402 70 I CB 0.421 38.410 38.000 -0.018 0.000 1.399 70 I HN -0.066 nan 8.210 nan 0.000 0.535 71 P HA 0.109 nan 4.420 nan 0.000 0.267 71 P C -0.984 176.332 177.300 0.026 0.000 1.205 71 P CA 0.160 63.270 63.100 0.018 0.000 0.765 71 P CB 0.682 32.399 31.700 0.028 0.000 0.828 72 L N 2.503 123.745 121.223 0.033 0.000 2.362 72 L HA 0.311 4.652 4.340 0.001 0.000 0.275 72 L C 0.660 177.561 176.870 0.051 0.000 0.998 72 L CA -1.196 53.666 54.840 0.037 0.000 0.820 72 L CB 1.871 43.942 42.059 0.021 0.000 1.270 72 L HN 0.316 nan 8.230 nan 0.000 0.415 73 Q N 1.360 121.203 119.800 0.071 0.000 2.308 73 Q HA -0.035 4.306 4.340 0.001 0.000 0.313 73 Q C 0.049 176.085 176.000 0.060 0.000 1.075 73 Q CA 0.800 56.654 55.803 0.086 0.000 0.995 73 Q CB 0.668 29.504 28.738 0.163 0.000 1.107 73 Q HN 0.629 nan 8.270 nan 0.000 0.380 74 S N 3.815 119.545 115.700 0.050 0.000 2.900 74 S HA 0.047 4.517 4.470 0.001 0.000 0.253 74 S C 0.785 175.399 174.600 0.023 0.000 1.029 74 S CA 0.007 58.225 58.200 0.030 0.000 1.096 74 S CB 0.002 63.220 63.200 0.029 0.000 1.067 74 S HN 0.834 nan 8.310 nan 0.000 0.610 75 M N 2.465 122.086 119.600 0.034 0.000 2.128 75 M HA -0.196 4.285 4.480 0.001 0.000 0.253 75 M C 0.104 176.413 176.300 0.015 0.000 1.079 75 M CA 2.016 57.331 55.300 0.025 0.000 1.082 75 M CB -0.283 32.335 32.600 0.030 0.000 1.335 75 M HN 0.021 nan 8.290 nan 0.000 0.401 76 D N -0.773 119.636 120.400 0.015 0.000 2.501 76 D HA 0.160 4.801 4.640 0.001 0.000 0.226 76 D C 1.314 177.607 176.300 -0.011 0.000 1.198 76 D CA -0.010 53.993 54.000 0.005 0.000 0.830 76 D CB -0.018 40.790 40.800 0.012 0.000 1.014 76 D HN 0.265 nan 8.370 nan 0.000 0.496 77 I N 0.805 121.363 120.570 -0.020 0.000 2.423 77 I HA -0.185 3.986 4.170 0.001 0.000 0.254 77 I C 1.090 177.165 176.117 -0.070 0.000 1.151 77 I CA 1.516 62.785 61.300 -0.050 0.000 1.421 77 I CB 0.025 37.990 38.000 -0.057 0.000 1.079 77 I HN 0.097 nan 8.210 nan 0.000 0.431 78 E N 0.300 120.473 120.200 -0.045 0.000 2.403 78 E HA -0.067 4.284 4.350 0.001 0.000 0.187 78 E C 0.903 177.487 176.600 -0.026 0.000 1.073 78 E CA -0.074 56.302 56.400 -0.040 0.000 0.888 78 E CB 0.094 29.781 29.700 -0.021 0.000 1.035 78 E HN 0.598 nan 8.360 nan 0.000 0.471 79 Q N 0.326 120.109 119.800 -0.028 0.000 2.129 79 Q HA 0.225 4.566 4.340 0.001 0.000 0.274 79 Q C -0.425 175.563 176.000 -0.020 0.000 0.854 79 Q CA -0.222 55.572 55.803 -0.015 0.000 1.123 79 Q CB 0.285 29.020 28.738 -0.005 0.000 1.226 79 Q HN 0.101 nan 8.270 nan 0.000 0.454 80 L N -0.056 121.140 121.223 -0.045 0.000 2.438 80 L HA 0.550 4.891 4.340 0.001 0.000 0.270 80 L C -0.711 176.110 176.870 -0.082 0.000 0.972 80 L CA -0.440 54.369 54.840 -0.052 0.000 0.831 80 L CB 2.538 44.558 42.059 -0.065 0.000 1.273 80 L HN 0.118 nan 8.230 nan 0.000 0.405 81 E N 2.279 122.463 120.200 -0.028 0.000 2.410 81 E HA 0.138 4.489 4.350 0.001 0.000 0.255 81 E C -1.182 175.393 176.600 -0.041 0.000 1.194 81 E CA -0.216 56.193 56.400 0.014 0.000 0.955 81 E CB 0.585 30.329 29.700 0.074 0.000 0.988 81 E HN 0.560 nan 8.360 nan 0.000 0.461 82 Y N 0.397 120.662 120.300 -0.059 0.000 2.336 82 Y HA 0.020 4.570 4.550 0.000 0.000 0.331 82 Y C 1.337 177.199 175.900 -0.063 0.000 1.211 82 Y CA 0.105 58.153 58.100 -0.087 0.000 1.346 82 Y CB 1.301 39.693 38.460 -0.112 0.000 1.271 82 Y HN 0.416 nan 8.280 nan 0.000 0.538 83 S N 1.715 117.470 115.700 0.091 0.000 2.720 83 S HA -0.045 4.426 4.470 0.001 0.000 0.222 83 S C 1.437 176.065 174.600 0.046 0.000 0.958 83 S CA 0.332 58.572 58.200 0.066 0.000 0.943 83 S CB -0.331 62.913 63.200 0.074 0.000 0.779 83 S HN 0.647 nan 8.310 nan 0.000 0.526 84 R N -0.528 119.996 120.500 0.041 0.000 2.344 84 R HA 0.345 4.686 4.340 0.001 0.000 0.209 84 R C 0.618 176.863 176.300 -0.092 0.000 0.886 84 R CA 0.144 56.227 56.100 -0.029 0.000 1.040 84 R CB -0.066 30.208 30.300 -0.044 0.000 1.114 84 R HN 0.028 nan 8.270 nan 0.000 0.547 85 D N 0.719 121.084 120.400 -0.058 0.000 2.277 85 D HA 0.045 4.686 4.640 0.001 0.000 0.209 85 D C 0.398 176.581 176.300 -0.195 0.000 0.970 85 D CA -0.049 53.879 54.000 -0.120 0.000 0.874 85 D CB 0.045 40.838 40.800 -0.013 0.000 0.982 85 D HN 0.133 nan 8.370 nan 0.000 0.504 86 C N 0.082 119.335 119.300 -0.078 0.000 2.775 86 C HA -0.049 4.412 4.460 0.001 0.000 0.391 86 C C 1.282 176.183 174.990 -0.148 0.000 1.295 86 C CA -0.040 58.965 59.018 -0.021 0.000 2.119 86 C CB -0.597 27.171 27.740 0.047 0.000 2.705 86 C HN 0.204 nan 8.230 nan 0.000 0.710 87 F N 1.954 121.913 119.950 0.015 0.000 2.639 87 F HA 0.228 4.756 4.527 0.001 0.000 0.300 87 F C 1.347 177.149 175.800 0.003 0.000 1.109 87 F CA -0.348 57.657 58.000 0.007 0.000 1.335 87 F CB -0.348 38.655 39.000 0.005 0.000 1.014 87 F HN 0.756 nan 8.300 nan 0.000 0.537 88 C N -1.173 118.195 119.300 0.113 0.000 2.335 88 C HA 0.511 4.971 4.460 0.001 0.000 0.363 88 C C 0.398 175.399 174.990 0.017 0.000 1.198 88 C CA -0.992 58.064 59.018 0.064 0.000 2.279 88 C CB 0.994 28.766 27.740 0.053 0.000 2.334 88 C HN 0.429 nan 8.230 nan 0.000 0.559 89 E N 1.421 121.616 120.200 -0.007 0.000 2.257 89 E HA 0.153 4.504 4.350 0.001 0.000 0.278 89 E C 0.523 177.073 176.600 -0.083 0.000 1.049 89 E CA 0.531 56.909 56.400 -0.036 0.000 0.876 89 E CB 0.312 29.987 29.700 -0.041 0.000 1.035 89 E HN 0.843 nan 8.360 nan 0.000 0.419 90 D N 1.949 122.314 120.400 -0.059 0.000 4.597 90 D HA -0.293 4.348 4.640 0.001 0.000 0.241 90 D C -0.456 175.850 176.300 0.009 0.000 0.587 90 D CA 2.549 56.517 54.000 -0.053 0.000 1.574 90 D CB -0.712 40.003 40.800 -0.141 0.000 0.966 90 D HN 0.834 nan 8.370 nan 0.000 0.383 91 H N -1.063 118.017 119.070 0.017 0.000 2.996 91 H HA 0.592 5.149 4.556 0.003 0.000 0.368 91 H C 0.072 175.410 175.328 0.017 0.000 1.185 91 H CA -0.464 55.594 56.048 0.017 0.000 1.160 91 H CB 1.164 30.937 29.762 0.017 0.000 1.820 91 H HN 0.648 nan 8.280 nan 0.000 0.547 92 C N 0.688 120.088 119.300 0.167 0.000 3.312 92 C HA 0.424 4.885 4.460 0.001 0.000 0.368 92 C C 0.649 175.698 174.990 0.097 0.000 2.465 92 C CA -0.498 58.585 59.018 0.109 0.000 1.359 92 C CB 1.334 29.111 27.740 0.062 0.000 2.896 92 C HN 0.878 nan 8.230 nan 0.000 0.470 93 D N -0.324 120.113 120.400 0.062 0.000 2.349 93 D HA 0.029 4.670 4.640 0.001 0.000 0.215 93 D C 1.445 177.763 176.300 0.029 0.000 1.016 93 D CA 0.670 54.694 54.000 0.040 0.000 0.870 93 D CB -0.017 40.801 40.800 0.030 0.000 0.917 93 D HN 0.556 nan 8.370 nan 0.000 0.524 94 K N 0.301 120.724 120.400 0.038 0.000 2.323 94 K HA -0.012 4.308 4.320 0.001 0.000 0.197 94 K C 1.756 178.372 176.600 0.026 0.000 1.043 94 K CA 0.540 56.847 56.287 0.033 0.000 0.997 94 K CB 0.384 32.911 32.500 0.045 0.000 0.807 94 K HN 0.223 nan 8.250 nan 0.000 0.497 95 C N -1.324 117.997 119.300 0.035 0.000 3.580 95 C HA 0.385 4.846 4.460 0.001 0.000 0.337 95 C C 0.695 175.690 174.990 0.008 0.000 1.412 95 C CA -0.260 58.771 59.018 0.022 0.000 1.797 95 C CB -0.385 27.384 27.740 0.049 0.000 2.470 95 C HN 0.210 nan 8.230 nan 0.000 0.691 96 S N -0.225 115.486 115.700 0.019 0.000 2.685 96 S HA 0.830 5.301 4.470 0.001 0.000 0.282 96 S C -1.458 173.128 174.600 -0.024 0.000 1.159 96 S CA -0.416 57.779 58.200 -0.009 0.000 0.833 96 S CB 1.727 64.917 63.200 -0.016 0.000 1.151 96 S HN 0.417 nan 8.310 nan 0.000 0.485 97 V N 1.547 121.430 119.914 -0.051 0.000 2.525 97 V HA 0.539 4.659 4.120 0.001 0.000 0.299 97 V C -0.602 175.445 176.094 -0.077 0.000 1.034 97 V CA -0.615 61.651 62.300 -0.058 0.000 0.863 97 V CB 1.599 33.380 31.823 -0.070 0.000 0.999 97 V HN 0.855 nan 8.190 nan 0.000 0.423 98 V N 6.350 126.225 119.914 -0.066 0.000 2.617 98 V HA 0.578 4.699 4.120 0.001 0.000 0.298 98 V C -0.060 176.002 176.094 -0.053 0.000 1.048 98 V CA -0.407 61.848 62.300 -0.074 0.000 0.964 98 V CB 1.710 33.505 31.823 -0.047 0.000 1.004 98 V HN 0.633 nan 8.190 nan 0.000 0.466 99 L N 2.461 123.655 121.223 -0.049 0.000 2.327 99 L HA 0.757 5.098 4.340 0.001 0.000 0.258 99 L C -0.479 176.380 176.870 -0.019 0.000 1.024 99 L CA -0.443 54.378 54.840 -0.033 0.000 0.825 99 L CB 2.852 44.890 42.059 -0.035 0.000 1.386 99 L HN 0.585 nan 8.230 nan 0.000 0.417 100 T N 1.985 116.535 114.554 -0.007 0.000 2.971 100 T HA 0.511 4.862 4.350 0.001 0.000 0.304 100 T C -1.401 173.304 174.700 0.009 0.000 1.038 100 T CA -0.371 61.729 62.100 0.001 0.000 1.007 100 T CB 2.076 70.947 68.868 0.005 0.000 1.055 100 T HN 0.187 nan 8.240 nan 0.000 0.451 101 L N 3.445 124.675 121.223 0.012 0.000 2.313 101 L HA 0.598 4.939 4.340 0.001 0.000 0.283 101 L C -0.808 176.076 176.870 0.024 0.000 1.013 101 L CA -0.116 54.736 54.840 0.020 0.000 0.816 101 L CB 1.451 43.521 42.059 0.018 0.000 1.236 101 L HN 0.644 nan 8.230 nan 0.000 0.419 102 Q N 4.025 123.844 119.800 0.032 0.000 2.304 102 Q HA 0.882 5.223 4.340 0.001 0.000 0.270 102 Q C -1.353 174.683 176.000 0.060 0.000 1.035 102 Q CA -0.747 55.079 55.803 0.039 0.000 0.781 102 Q CB 2.358 31.114 28.738 0.030 0.000 1.261 102 Q HN 0.818 nan 8.270 nan 0.000 0.444 103 A N 2.182 125.051 122.820 0.082 0.000 2.612 103 A HA 0.871 5.192 4.320 0.001 0.000 0.293 103 A C -2.117 175.594 177.584 0.211 0.000 1.075 103 A CA -0.478 51.628 52.037 0.114 0.000 0.680 103 A CB 1.566 20.606 19.000 0.066 0.000 1.279 103 A HN 0.567 nan 8.150 nan 0.000 0.411 104 F N 0.169 120.117 119.950 -0.004 0.000 2.678 104 F HA 0.654 5.181 4.527 0.001 0.000 0.308 104 F C 0.241 176.038 175.800 -0.006 0.000 1.118 104 F CA -0.062 57.935 58.000 -0.005 0.000 0.959 104 F CB 1.344 40.343 39.000 -0.001 0.000 1.305 104 F HN 1.040 nan 8.300 nan 0.000 0.443 105 G N 2.278 110.570 108.800 -0.846 0.000 2.444 105 G HA2 0.471 4.432 3.960 0.001 0.000 0.268 105 G HA3 0.471 4.432 3.960 0.001 0.000 0.268 105 G C -0.474 174.024 174.900 -0.671 0.000 1.203 105 G CA 0.050 44.784 45.100 -0.610 0.000 0.835 105 G HN 0.773 nan 8.290 nan 0.000 0.543 106 E N -0.320 119.694 120.200 -0.310 0.000 3.001 106 E HA 0.094 4.444 4.350 0.001 0.000 0.211 106 E C 1.586 178.118 176.600 -0.114 0.000 1.026 106 E CA 0.371 56.660 56.400 -0.186 0.000 1.614 106 E CB 0.372 30.026 29.700 -0.077 0.000 1.672 106 E HN 0.601 nan 8.360 nan 0.000 0.869 107 S N 0.300 115.945 115.700 -0.091 0.000 2.655 107 S HA 0.215 4.685 4.470 0.001 0.000 0.265 107 S C 0.775 175.336 174.600 -0.064 0.000 1.240 107 S CA -0.400 57.764 58.200 -0.059 0.000 0.986 107 S CB 0.846 64.023 63.200 -0.038 0.000 0.985 107 S HN 0.065 nan 8.310 nan 0.000 0.562 108 E N 0.452 120.626 120.200 -0.045 0.000 2.400 108 E HA 0.061 4.412 4.350 0.001 0.000 0.195 108 E C 0.814 177.391 176.600 -0.037 0.000 1.012 108 E CA 0.620 56.995 56.400 -0.041 0.000 0.875 108 E CB 0.020 29.703 29.700 -0.030 0.000 0.859 108 E HN 0.736 nan 8.360 nan 0.000 0.498 109 S N 0.630 116.310 115.700 -0.033 0.000 2.484 109 S HA 0.231 4.702 4.470 0.001 0.000 0.242 109 S C -0.221 174.362 174.600 -0.028 0.000 1.158 109 S CA -0.486 57.699 58.200 -0.025 0.000 1.162 109 S CB -0.043 63.148 63.200 -0.015 0.000 0.850 109 S HN -0.060 nan 8.310 nan 0.000 0.477 110 T N 1.756 116.285 114.554 -0.042 0.000 0.600 110 T HA -0.148 4.203 4.350 0.001 0.000 0.767 110 T C -0.265 174.408 174.700 -0.044 0.000 0.991 110 T CA 0.629 62.700 62.100 -0.049 0.000 4.044 110 T CB -1.056 67.786 68.868 -0.044 0.000 2.284 110 T HN 0.617 nan 8.240 nan 0.000 0.395 111 T N 6.070 120.588 114.554 -0.060 0.000 2.733 111 T HA 0.352 4.703 4.350 0.001 0.000 0.294 111 T C 0.666 175.325 174.700 -0.068 0.000 0.956 111 T CA -0.683 61.388 62.100 -0.048 0.000 0.987 111 T CB 0.528 69.362 68.868 -0.055 0.000 0.920 111 T HN 0.551 nan 8.240 nan 0.000 0.470 112 N N 1.532 120.191 118.700 -0.069 0.000 2.524 112 N HA 0.454 5.195 4.740 0.001 0.000 0.283 112 N C -0.844 174.532 175.510 -0.223 0.000 1.142 112 N CA -0.632 52.293 53.050 -0.209 0.000 0.984 112 N CB 1.148 39.439 38.487 -0.326 0.000 1.155 112 N HN 0.253 nan 8.380 nan 0.000 0.467 113 V N 2.979 122.688 119.914 -0.343 0.000 2.350 113 V HA 0.327 4.448 4.120 0.001 0.000 0.285 113 V C -0.878 175.034 176.094 -0.304 0.000 1.014 113 V CA -0.553 61.629 62.300 -0.196 0.000 0.831 113 V CB -0.078 31.679 31.823 -0.110 0.000 1.000 113 V HN 0.578 nan 8.190 nan 0.000 0.433 114 Y N 1.778 122.085 120.300 0.011 0.000 2.679 114 Y HA 0.343 4.894 4.550 0.001 0.000 0.331 114 Y C 1.775 177.684 175.900 0.015 0.000 1.183 114 Y CA -0.282 57.825 58.100 0.013 0.000 1.290 114 Y CB 1.235 39.702 38.460 0.012 0.000 1.489 114 Y HN 0.553 nan 8.280 nan 0.000 0.583 115 S N -0.863 114.961 115.700 0.206 0.000 2.527 115 S HA -0.045 4.425 4.470 0.001 0.000 0.222 115 S C 1.562 176.221 174.600 0.099 0.000 0.985 115 S CA 0.405 58.673 58.200 0.113 0.000 0.921 115 S CB -0.157 63.095 63.200 0.087 0.000 0.772 115 S HN 0.663 nan 8.310 nan 0.000 0.529 116 K N 1.322 121.791 120.400 0.114 0.000 2.362 116 K HA -0.097 4.224 4.320 0.001 0.000 0.200 116 K C 0.234 176.881 176.600 0.079 0.000 1.046 116 K CA 1.366 57.697 56.287 0.074 0.000 0.952 116 K CB -0.232 32.288 32.500 0.033 0.000 0.753 116 K HN 0.294 nan 8.250 nan 0.000 0.466 117 D N 0.364 120.825 120.400 0.101 0.000 2.349 117 D HA 0.070 4.711 4.640 0.001 0.000 0.215 117 D C -0.110 176.225 176.300 0.058 0.000 1.016 117 D CA 0.206 54.255 54.000 0.082 0.000 0.870 117 D CB 0.228 41.083 40.800 0.093 0.000 0.917 117 D HN 0.100 nan 8.370 nan 0.000 0.524 118 L N 0.864 122.120 121.223 0.055 0.000 2.367 118 L HA 0.265 4.606 4.340 0.001 0.000 0.275 118 L C -0.434 176.457 176.870 0.035 0.000 1.129 118 L CA -0.304 54.559 54.840 0.037 0.000 0.839 118 L CB 1.153 43.231 42.059 0.031 0.000 1.133 118 L HN -0.231 nan 8.230 nan 0.000 0.453 119 V N 4.507 124.434 119.914 0.023 0.000 2.531 119 V HA 0.357 4.478 4.120 0.001 0.000 0.301 119 V C 0.164 176.260 176.094 0.003 0.000 1.034 119 V CA -0.818 61.495 62.300 0.021 0.000 0.865 119 V CB 1.880 33.717 31.823 0.024 0.000 0.995 119 V HN 0.421 nan 8.190 nan 0.000 0.424 120 I N 4.171 124.738 120.570 -0.005 0.000 2.618 120 I HA 0.158 4.329 4.170 0.001 0.000 0.284 120 I C 0.962 177.070 176.117 -0.014 0.000 1.146 120 I CA 0.472 61.753 61.300 -0.032 0.000 1.425 120 I CB 0.616 38.578 38.000 -0.065 0.000 1.383 120 I HN 0.353 nan 8.210 nan 0.000 0.562 121 V N 4.009 123.912 119.914 -0.017 0.000 2.806 121 V HA -0.028 4.093 4.120 0.001 0.000 0.239 121 V C 1.313 177.406 176.094 -0.001 0.000 1.113 121 V CA 0.874 63.172 62.300 -0.004 0.000 1.137 121 V CB 0.253 32.076 31.823 0.000 0.000 0.865 121 V HN 0.932 nan 8.190 nan 0.000 0.482 122 S N 1.207 116.903 115.700 -0.006 0.000 2.593 122 S HA 0.118 4.589 4.470 0.001 0.000 0.269 122 S C -0.065 174.535 174.600 -0.002 0.000 1.334 122 S CA -0.250 57.951 58.200 0.002 0.000 1.015 122 S CB 0.195 63.397 63.200 0.004 0.000 0.912 122 S HN 0.471 nan 8.310 nan 0.000 0.541 123 N N 1.075 119.779 118.700 0.007 0.000 2.431 123 N HA 0.130 4.871 4.740 0.001 0.000 0.265 123 N C 0.847 176.359 175.510 0.002 0.000 1.184 123 N CA -0.236 52.818 53.050 0.007 0.000 0.943 123 N CB 0.051 38.545 38.487 0.011 0.000 1.080 123 N HN 0.673 nan 8.380 nan 0.000 0.477 124 L N 3.606 124.828 121.223 -0.001 0.000 2.217 124 L HA 0.003 4.344 4.340 0.001 0.000 0.211 124 L C 0.559 177.432 176.870 0.005 0.000 1.107 124 L CA 0.392 55.229 54.840 -0.006 0.000 0.783 124 L CB -0.406 41.650 42.059 -0.005 0.000 0.919 124 L HN 0.809 nan 8.230 nan 0.000 0.442 125 M N -0.281 119.325 119.600 0.011 0.000 2.403 125 M HA -0.202 4.278 4.480 0.001 0.000 0.200 125 M C 1.004 177.314 176.300 0.015 0.000 0.565 125 M CA 0.373 55.681 55.300 0.012 0.000 0.507 125 M CB -2.508 30.098 32.600 0.010 0.000 1.535 125 M HN 0.440 nan 8.290 nan 0.000 0.891 126 G N 0.237 109.050 108.800 0.021 0.000 2.353 126 G HA2 -0.369 3.592 3.960 0.001 0.000 0.258 126 G HA3 -0.369 3.592 3.960 0.001 0.000 0.258 126 G C 0.264 175.184 174.900 0.033 0.000 1.013 126 G CA 1.068 46.184 45.100 0.026 0.000 0.622 126 G HN 0.853 nan 8.290 nan 0.000 0.535 127 R N 0.347 120.865 120.500 0.029 0.000 2.641 127 R HA 0.445 4.786 4.340 0.001 0.000 0.269 127 R C -0.189 176.146 176.300 0.058 0.000 1.074 127 R CA -0.192 55.927 56.100 0.032 0.000 1.133 127 R CB 0.345 30.655 30.300 0.017 0.000 1.029 127 R HN 0.107 nan 8.270 nan 0.000 0.488 128 N N 1.693 120.431 118.700 0.064 0.000 2.555 128 N HA 0.217 4.958 4.740 0.001 0.000 0.244 128 N C -1.524 174.048 175.510 0.103 0.000 1.114 128 N CA -0.369 52.748 53.050 0.112 0.000 0.963 128 N CB -0.056 38.478 38.487 0.078 0.000 1.276 128 N HN 0.593 nan 8.380 nan 0.000 0.510 129 I N 0.470 121.092 120.570 0.087 0.000 2.842 129 I HA 0.491 4.662 4.170 0.001 0.000 0.297 129 I C 0.299 176.326 176.117 -0.150 0.000 1.380 129 I CA -0.036 61.265 61.300 0.001 0.000 1.018 129 I CB 1.822 39.808 38.000 -0.023 0.000 1.311 129 I HN 0.492 nan 8.210 nan 0.000 0.439 130 G N 4.736 113.461 108.800 -0.125 0.000 2.256 130 G HA2 -0.181 3.780 3.960 0.001 0.000 0.272 130 G HA3 -0.181 3.780 3.960 0.001 0.000 0.272 130 G C -0.390 174.308 174.900 -0.337 0.000 1.076 130 G CA 0.158 45.141 45.100 -0.196 0.000 0.882 130 G HN 0.831 nan 8.290 nan 0.000 0.497 131 H N 0.356 119.431 119.070 0.009 0.000 2.595 131 H HA 0.283 4.840 4.556 0.002 0.000 0.313 131 H C -2.297 173.038 175.328 0.012 0.000 1.023 131 H CA -1.754 54.300 56.048 0.009 0.000 1.218 131 H CB 1.834 31.601 29.762 0.008 0.000 1.403 131 H HN 0.169 nan 8.280 nan 0.000 0.477 132 P HA -0.044 nan 4.420 nan 0.000 0.261 132 P C 0.039 177.387 177.300 0.079 0.000 1.183 132 P CA 0.071 63.214 63.100 0.071 0.000 0.761 132 P CB 0.540 32.275 31.700 0.058 0.000 0.785 133 I N 5.069 125.676 120.570 0.061 0.000 2.337 133 I HA 0.169 4.339 4.170 0.001 0.000 0.291 133 I C 0.988 177.127 176.117 0.037 0.000 1.046 133 I CA -0.083 61.246 61.300 0.049 0.000 1.324 133 I CB -0.018 38.008 38.000 0.043 0.000 1.409 133 I HN 0.187 nan 8.210 nan 0.000 0.494 134 I N 6.221 126.807 120.570 0.026 0.000 2.440 134 I HA 0.250 4.421 4.170 0.001 0.000 0.294 134 I C 0.921 177.042 176.117 0.007 0.000 0.995 134 I CA -0.117 61.191 61.300 0.013 0.000 1.306 134 I CB 1.229 39.227 38.000 -0.003 0.000 1.407 134 I HN 0.688 nan 8.210 nan 0.000 0.501 135 Q N 2.111 121.915 119.800 0.006 0.000 2.384 135 Q HA 0.034 4.375 4.340 0.001 0.000 0.264 135 Q C -0.285 175.715 176.000 0.000 0.000 0.825 135 Q CA -0.207 55.600 55.803 0.007 0.000 0.984 135 Q CB 0.809 29.556 28.738 0.016 0.000 1.183 135 Q HN 0.776 nan 8.270 nan 0.000 0.537 136 D N 1.324 121.721 120.400 -0.005 0.000 2.357 136 D HA -0.055 4.586 4.640 0.001 0.000 0.242 136 D C 0.845 177.132 176.300 -0.022 0.000 1.153 136 D CA -0.048 53.946 54.000 -0.011 0.000 0.918 136 D CB 0.795 41.587 40.800 -0.013 0.000 1.181 136 D HN -0.059 nan 8.370 nan 0.000 0.435 137 K N 0.900 121.288 120.400 -0.019 0.000 2.442 137 K HA -0.162 4.159 4.320 0.001 0.000 0.198 137 K C 0.766 177.344 176.600 -0.036 0.000 1.042 137 K CA 1.024 57.297 56.287 -0.023 0.000 0.958 137 K CB -0.225 32.267 32.500 -0.014 0.000 0.766 137 K HN 0.550 nan 8.250 nan 0.000 0.474 138 E N 0.082 120.251 120.200 -0.052 0.000 2.385 138 E HA 0.076 4.427 4.350 0.001 0.000 0.194 138 E C 0.778 177.314 176.600 -0.108 0.000 1.013 138 E CA 0.471 56.824 56.400 -0.078 0.000 0.866 138 E CB 0.115 29.759 29.700 -0.094 0.000 0.832 138 E HN 0.597 nan 8.360 nan 0.000 0.500 139 G N 1.501 110.242 108.800 -0.099 0.000 2.176 139 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 139 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 139 G C -0.156 174.651 174.900 -0.154 0.000 0.979 139 G CA -0.193 44.846 45.100 -0.102 0.000 0.641 139 G HN 0.176 nan 8.290 nan 0.000 0.530 140 N N 1.217 119.770 118.700 -0.245 0.000 2.558 140 N HA 0.496 5.237 4.740 0.001 0.000 0.242 140 N C 0.333 175.752 175.510 -0.153 0.000 0.979 140 N CA 0.375 53.184 53.050 -0.403 0.000 0.931 140 N CB 1.465 39.244 38.487 -1.180 0.000 1.122 140 N HN 0.417 nan 8.380 nan 0.000 0.508 141 G N 0.967 109.762 108.800 -0.008 0.000 2.333 141 G HA2 0.444 4.405 3.960 0.001 0.000 0.290 141 G HA3 0.444 4.405 3.960 0.001 0.000 0.290 141 G C 0.328 175.325 174.900 0.162 0.000 1.150 141 G CA -0.131 45.010 45.100 0.068 0.000 0.895 141 G HN 0.358 nan 8.290 nan 0.000 0.444 142 V N 1.894 121.906 119.914 0.163 0.000 3.524 142 V HA -0.186 3.935 4.120 0.001 0.000 0.504 142 V C -0.232 175.966 176.094 0.173 0.000 0.682 142 V CA -0.315 62.069 62.300 0.140 0.000 2.055 142 V CB -0.184 31.693 31.823 0.089 0.000 2.484 142 V HN 0.849 nan 8.190 nan 0.000 0.508 143 L N 6.196 127.462 121.223 0.072 0.000 2.283 143 L HA 0.397 4.738 4.340 0.001 0.000 0.281 143 L C 0.973 177.813 176.870 -0.049 0.000 1.033 143 L CA -0.065 54.742 54.840 -0.054 0.000 0.848 143 L CB 0.943 42.971 42.059 -0.052 0.000 1.226 143 L HN 0.685 nan 8.230 nan 0.000 0.429 144 I N 3.193 123.721 120.570 -0.069 0.000 2.193 144 I HA -0.045 4.126 4.170 0.001 0.000 0.240 144 I C 0.995 177.082 176.117 -0.051 0.000 1.084 144 I CA 0.815 62.097 61.300 -0.030 0.000 1.365 144 I CB -0.482 37.507 38.000 -0.018 0.000 1.064 144 I HN 0.629 nan 8.210 nan 0.000 0.410 145 C N 0.336 119.571 119.300 -0.108 0.000 3.302 145 C HA 0.436 4.897 4.460 0.001 0.000 0.347 145 C C -1.178 173.727 174.990 -0.142 0.000 1.218 145 C CA -0.914 58.037 59.018 -0.110 0.000 1.234 145 C CB 1.638 29.333 27.740 -0.076 0.000 1.551 145 C HN 0.328 nan 8.230 nan 0.000 0.501 146 K N 2.834 123.156 120.400 -0.131 0.000 2.203 146 K HA 0.871 5.192 4.320 0.001 0.000 0.251 146 K C -1.005 175.535 176.600 -0.100 0.000 0.944 146 K CA -0.454 55.758 56.287 -0.124 0.000 0.829 146 K CB 1.676 34.107 32.500 -0.115 0.000 1.125 146 K HN 0.614 nan 8.250 nan 0.000 0.430 147 L N 0.887 122.055 121.223 -0.091 0.000 2.257 147 L HA 0.567 4.908 4.340 0.001 0.000 0.257 147 L C 0.600 177.417 176.870 -0.088 0.000 1.033 147 L CA -0.960 53.830 54.840 -0.083 0.000 0.835 147 L CB 1.870 43.881 42.059 -0.079 0.000 1.398 147 L HN 0.566 nan 8.230 nan 0.000 0.429 148 R N -0.202 120.241 120.500 -0.096 0.000 2.328 148 R HA 0.298 4.639 4.340 0.001 0.000 0.114 148 R C 1.063 177.284 176.300 -0.132 0.000 1.543 148 R CA -0.419 55.624 56.100 -0.096 0.000 1.352 148 R CB 0.395 30.648 30.300 -0.077 0.000 1.142 148 R HN 0.529 nan 8.270 nan 0.000 0.443 149 K N -0.949 119.372 120.400 -0.132 0.000 2.141 149 K HA 0.099 4.420 4.320 0.001 0.000 0.202 149 K C 0.850 177.289 176.600 -0.269 0.000 1.045 149 K CA 1.219 57.407 56.287 -0.164 0.000 0.971 149 K CB 0.237 32.673 32.500 -0.107 0.000 0.795 149 K HN 0.514 nan 8.250 nan 0.000 0.459 150 G N 1.311 109.982 108.800 -0.213 0.000 4.543 150 G HA2 0.154 4.115 3.960 0.001 0.000 0.286 150 G HA3 0.154 4.115 3.960 0.001 0.000 0.286 150 G C -0.962 173.889 174.900 -0.081 0.000 1.112 150 G CA -0.319 44.639 45.100 -0.237 0.000 0.870 150 G HN 0.153 nan 8.290 nan 0.000 0.540 151 Q N 0.937 120.664 119.800 -0.121 0.000 2.398 151 Q HA 0.275 4.616 4.340 0.001 0.000 0.251 151 Q C -0.561 175.493 176.000 0.091 0.000 0.999 151 Q CA -0.258 55.546 55.803 0.002 0.000 0.874 151 Q CB 2.051 30.768 28.738 -0.035 0.000 1.215 151 Q HN 0.435 nan 8.270 nan 0.000 0.470 152 E N 2.127 122.453 120.200 0.210 0.000 2.349 152 E HA 0.396 4.747 4.350 0.001 0.000 0.265 152 E C -1.405 175.267 176.600 0.120 0.000 1.064 152 E CA -0.582 55.978 56.400 0.266 0.000 0.886 152 E CB 0.807 30.641 29.700 0.223 0.000 1.036 152 E HN 0.257 nan 8.360 nan 0.000 0.413 153 L N 3.590 124.875 121.223 0.104 0.000 2.476 153 L HA 0.450 4.790 4.340 0.001 0.000 0.269 153 L C -1.742 175.154 176.870 0.044 0.000 0.965 153 L CA -0.433 54.440 54.840 0.055 0.000 0.845 153 L CB 1.589 43.670 42.059 0.036 0.000 1.259 153 L HN 0.336 nan 8.230 nan 0.000 0.403 154 K N 4.686 125.102 120.400 0.028 0.000 2.545 154 K HA 0.791 5.112 4.320 0.001 0.000 0.252 154 K C -1.889 174.719 176.600 0.014 0.000 0.948 154 K CA -0.152 56.145 56.287 0.017 0.000 0.827 154 K CB 1.146 33.648 32.500 0.004 0.000 1.128 154 K HN 0.661 nan 8.250 nan 0.000 0.429 155 L N 2.141 123.371 121.223 0.012 0.000 2.354 155 L HA 0.633 4.974 4.340 0.001 0.000 0.264 155 L C -0.709 176.164 176.870 0.005 0.000 1.008 155 L CA -0.961 53.884 54.840 0.009 0.000 0.819 155 L CB 2.758 44.822 42.059 0.009 0.000 1.339 155 L HN 0.571 nan 8.230 nan 0.000 0.420 156 T N 0.176 114.731 114.554 0.002 0.000 2.815 156 T HA 0.383 4.734 4.350 0.001 0.000 0.289 156 T C -0.786 173.902 174.700 -0.021 0.000 1.000 156 T CA -0.357 61.740 62.100 -0.004 0.000 0.958 156 T CB 0.789 69.662 68.868 0.008 0.000 0.944 156 T HN 0.428 nan 8.240 nan 0.000 0.442 157 C N 3.534 122.812 119.300 -0.036 0.000 2.298 157 C HA 0.658 5.118 4.460 0.001 0.000 0.323 157 C C 0.365 175.298 174.990 -0.095 0.000 1.284 157 C CA -0.868 58.115 59.018 -0.057 0.000 1.577 157 C CB 0.275 27.987 27.740 -0.047 0.000 2.249 157 C HN 0.713 nan 8.230 nan 0.000 0.497 158 V N 3.677 123.507 119.914 -0.139 0.000 2.347 158 V HA 0.629 4.750 4.120 0.001 0.000 0.280 158 V C 0.551 176.572 176.094 -0.122 0.000 1.021 158 V CA -0.154 62.013 62.300 -0.221 0.000 0.847 158 V CB 1.123 32.651 31.823 -0.491 0.000 0.990 158 V HN 1.021 nan 8.190 nan 0.000 0.444 159 A N 5.866 128.638 122.820 -0.080 0.000 2.309 159 A HA 0.773 5.094 4.320 0.001 0.000 0.298 159 A C -0.012 177.590 177.584 0.031 0.000 1.165 159 A CA -0.494 51.541 52.037 -0.002 0.000 0.821 159 A CB 0.670 19.669 19.000 -0.001 0.000 1.102 159 A HN 0.836 nan 8.150 nan 0.000 0.500 160 K N 0.730 121.215 120.400 0.142 0.000 2.346 160 K HA 0.466 4.787 4.320 0.001 0.000 0.238 160 K C -0.648 175.961 176.600 0.015 0.000 1.039 160 K CA -0.902 55.442 56.287 0.095 0.000 0.861 160 K CB 1.977 34.559 32.500 0.136 0.000 1.278 160 K HN 0.658 nan 8.250 nan 0.000 0.460 161 K N 0.257 120.507 120.400 -0.251 0.000 2.205 161 K HA 0.471 4.792 4.320 0.001 0.000 0.279 161 K C -0.604 175.425 176.600 -0.952 0.000 1.027 161 K CA -0.262 55.682 56.287 -0.570 0.000 0.932 161 K CB 1.056 33.053 32.500 -0.838 0.000 1.032 161 K HN 0.761 nan 8.250 nan 0.000 0.466 162 G N 2.551 110.528 108.800 -1.371 0.000 2.559 162 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 162 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 162 G C -1.698 172.754 174.900 -0.746 0.000 1.424 162 G CA -0.926 43.138 45.100 -1.727 0.000 0.786 162 G HN 0.552 nan 8.290 nan 0.000 0.485 163 I N -1.750 118.676 120.570 -0.241 0.000 2.828 163 I HA 0.736 4.906 4.170 0.001 0.000 0.302 163 I C 1.221 177.501 176.117 0.272 0.000 1.101 163 I CA -0.934 60.417 61.300 0.085 0.000 1.031 163 I CB 1.788 39.814 38.000 0.043 0.000 1.231 163 I HN 0.694 nan 8.210 nan 0.000 0.427 164 A N 2.108 125.065 122.820 0.229 0.000 2.234 164 A HA -0.092 4.229 4.320 0.001 0.000 0.216 164 A C 1.854 179.519 177.584 0.135 0.000 1.167 164 A CA 1.342 53.494 52.037 0.192 0.000 0.698 164 A CB -0.697 18.373 19.000 0.117 0.000 0.779 164 A HN 0.790 nan 8.150 nan 0.000 0.475 165 K N -0.913 119.562 120.400 0.124 0.000 2.296 165 K HA -0.049 4.272 4.320 0.001 0.000 0.200 165 K C 1.805 178.480 176.600 0.124 0.000 1.048 165 K CA 1.076 57.417 56.287 0.089 0.000 0.966 165 K CB 0.053 32.587 32.500 0.057 0.000 0.754 165 K HN 0.630 nan 8.250 nan 0.000 0.466 166 E N -0.539 119.788 120.200 0.211 0.000 2.276 166 E HA -0.042 4.308 4.350 0.001 0.000 0.193 166 E C -0.270 176.563 176.600 0.389 0.000 0.983 166 E CA 0.368 56.939 56.400 0.286 0.000 0.861 166 E CB 0.573 30.471 29.700 0.330 0.000 0.817 166 E HN 0.169 nan 8.360 nan 0.000 0.485 167 H N -2.189 117.040 119.070 0.264 0.000 3.120 167 H HA 0.149 4.706 4.556 0.002 0.000 0.314 167 H C -0.937 174.428 175.328 0.063 0.000 1.151 167 H CA 0.391 56.496 56.048 0.096 0.000 1.404 167 H CB 1.290 31.017 29.762 -0.058 0.000 2.031 167 H HN -0.007 nan 8.280 nan 0.000 0.513 168 A N 4.382 127.012 122.820 -0.315 0.000 2.239 168 A HA -0.077 4.244 4.320 0.001 0.000 0.209 168 A C 1.994 179.574 177.584 -0.006 0.000 1.171 168 A CA 0.900 52.873 52.037 -0.106 0.000 0.768 168 A CB -0.468 18.438 19.000 -0.157 0.000 0.790 168 A HN 0.663 nan 8.150 nan 0.000 0.478 169 K N -1.575 118.899 120.400 0.123 0.000 2.217 169 K HA -0.115 4.206 4.320 0.001 0.000 0.202 169 K C 0.675 177.241 176.600 -0.056 0.000 1.051 169 K CA 0.702 56.967 56.287 -0.035 0.000 0.952 169 K CB -0.146 32.208 32.500 -0.243 0.000 0.736 169 K HN 0.531 nan 8.250 nan 0.000 0.453 170 W N 2.730 124.085 121.300 0.092 0.000 3.433 170 W HA 0.321 4.980 4.660 -0.001 0.000 0.376 170 W C -0.008 176.531 176.519 0.033 0.000 1.160 170 W CA -0.389 56.984 57.345 0.046 0.000 1.832 170 W CB -0.179 29.311 29.460 0.050 0.000 1.011 170 W HN 0.120 nan 8.180 nan 0.000 0.766 171 G N 1.306 110.222 108.800 0.192 0.000 2.368 171 G HA2 0.425 4.386 3.960 0.001 0.000 0.320 171 G HA3 0.425 4.386 3.960 0.001 0.000 0.320 171 G C -2.336 172.620 174.900 0.094 0.000 1.158 171 G CA -0.979 44.197 45.100 0.127 0.000 0.912 171 G HN -0.205 nan 8.290 nan 0.000 0.456 172 P HA 0.239 nan 4.420 nan 0.000 0.249 172 P C 1.120 178.453 177.300 0.056 0.000 1.583 172 P CA -0.020 63.120 63.100 0.065 0.000 0.988 172 P CB 1.101 32.837 31.700 0.061 0.000 1.530 173 A N 1.035 123.887 122.820 0.054 0.000 1.824 173 A HA 0.306 4.627 4.320 0.001 0.000 0.215 173 A C 1.747 179.357 177.584 0.044 0.000 1.244 173 A CA 2.106 54.171 52.037 0.047 0.000 0.604 173 A CB -1.272 17.753 19.000 0.041 0.000 0.900 173 A HN 0.289 nan 8.150 nan 0.000 0.455 174 A N -2.160 120.682 122.820 0.037 0.000 4.095 174 A HA 0.251 4.572 4.320 0.001 0.000 0.309 174 A C 0.888 178.490 177.584 0.031 0.000 2.021 174 A CA 2.018 54.075 52.037 0.033 0.000 0.834 174 A CB -1.663 17.359 19.000 0.037 0.000 1.337 174 A HN 2.626 nan 8.150 nan 0.000 0.509 175 A N -1.109 121.733 122.820 0.036 0.000 2.532 175 A HA 0.669 4.990 4.320 0.001 0.000 0.296 175 A C -0.854 176.757 177.584 0.045 0.000 1.058 175 A CA 0.283 52.342 52.037 0.036 0.000 0.729 175 A CB 0.835 19.853 19.000 0.031 0.000 1.285 175 A HN 1.412 nan 8.150 nan 0.000 0.396 176 I N 2.443 123.042 120.570 0.049 0.000 2.354 176 I HA 0.254 4.425 4.170 0.001 0.000 0.286 176 I C -0.009 176.162 176.117 0.091 0.000 1.007 176 I CA -0.180 61.160 61.300 0.067 0.000 1.167 176 I CB 1.678 39.719 38.000 0.069 0.000 1.320 176 I HN 0.675 nan 8.210 nan 0.000 0.458 177 E N 6.244 126.493 120.200 0.081 0.000 2.338 177 E HA 0.332 4.683 4.350 0.001 0.000 0.272 177 E C -1.127 175.576 176.600 0.171 0.000 1.029 177 E CA -0.205 56.254 56.400 0.097 0.000 0.872 177 E CB 1.571 31.298 29.700 0.045 0.000 1.015 177 E HN 0.388 nan 8.360 nan 0.000 0.417 178 F N 2.497 122.459 119.950 0.019 0.000 2.831 178 F HA 0.239 4.767 4.527 0.002 0.000 0.346 178 F C -1.134 174.724 175.800 0.097 0.000 1.224 178 F CA -0.349 57.690 58.000 0.064 0.000 1.048 178 F CB 1.302 40.347 39.000 0.076 0.000 1.339 178 F HN 0.395 nan 8.300 nan 0.000 0.514 179 E N 5.713 125.736 120.200 -0.294 0.000 2.308 179 E HA 0.372 4.723 4.350 0.001 0.000 0.275 179 E C -2.000 174.512 176.600 -0.148 0.000 0.890 179 E CA -0.823 55.454 56.400 -0.205 0.000 0.754 179 E CB 2.146 31.771 29.700 -0.125 0.000 1.207 179 E HN 0.580 nan 8.360 nan 0.000 0.426 180 Y N 1.308 121.482 120.300 -0.211 0.000 2.425 180 Y HA 0.577 5.127 4.550 0.001 0.000 0.344 180 Y C -0.754 175.054 175.900 -0.152 0.000 0.969 180 Y CA -1.293 56.653 58.100 -0.256 0.000 1.052 180 Y CB 1.396 39.476 38.460 -0.633 0.000 1.215 180 Y HN 0.581 nan 8.280 nan 0.000 0.451 181 D N 3.745 124.213 120.400 0.113 0.000 3.830 181 D HA -0.130 4.511 4.640 0.001 0.000 0.247 181 D C -2.018 174.252 176.300 -0.050 0.000 1.073 181 D CA 0.596 54.650 54.000 0.090 0.000 1.116 181 D CB 0.158 41.057 40.800 0.165 0.000 0.909 181 D HN 0.510 nan 8.370 nan 0.000 0.418 182 P HA -0.158 nan 4.420 nan 0.000 0.210 182 P C 0.652 177.758 177.300 -0.323 0.000 1.185 182 P CA 1.267 64.150 63.100 -0.362 0.000 0.924 182 P CB -0.179 31.166 31.700 -0.592 0.000 0.786 183 W N 0.307 121.563 121.300 -0.073 0.000 2.190 183 W HA 0.239 4.900 4.660 0.001 0.000 0.330 183 W C 0.900 177.390 176.519 -0.050 0.000 1.299 183 W CA -0.640 56.655 57.345 -0.084 0.000 1.215 183 W CB -0.932 28.489 29.460 -0.065 0.000 1.147 183 W HN -0.069 nan 8.180 nan 0.000 0.563 184 N N 2.812 121.599 118.700 0.145 0.000 2.744 184 N HA -0.002 4.739 4.740 0.001 0.000 0.290 184 N C 0.721 176.341 175.510 0.183 0.000 1.206 184 N CA 0.281 53.417 53.050 0.144 0.000 1.119 184 N CB 0.094 38.647 38.487 0.109 0.000 1.449 184 N HN 0.412 nan 8.380 nan 0.000 0.514 185 K N 0.856 121.387 120.400 0.218 0.000 2.314 185 K HA 0.084 4.404 4.320 0.001 0.000 0.198 185 K C 0.712 177.479 176.600 0.278 0.000 1.045 185 K CA 0.504 56.915 56.287 0.207 0.000 0.988 185 K CB 0.393 32.991 32.500 0.162 0.000 0.783 185 K HN 0.274 nan 8.250 nan 0.000 0.484 186 L N 0.922 122.342 121.223 0.329 0.000 2.585 186 L HA 0.094 4.435 4.340 0.001 0.000 0.226 186 L C -0.110 177.047 176.870 0.478 0.000 1.113 186 L CA 0.631 55.738 54.840 0.444 0.000 0.876 186 L CB -0.093 42.296 42.059 0.550 0.000 1.072 186 L HN -0.010 nan 8.230 nan 0.000 0.468 187 K N 0.364 120.969 120.400 0.342 0.000 3.730 187 K HA -0.265 4.056 4.320 0.001 0.000 0.276 187 K C 0.423 177.096 176.600 0.123 0.000 0.904 187 K CA 0.310 56.696 56.287 0.164 0.000 0.741 187 K CB -1.266 31.196 32.500 -0.065 0.000 1.542 187 K HN 0.488 nan 8.250 nan 0.000 0.446 188 H N -0.885 118.273 119.070 0.147 0.000 2.575 188 H HA 0.045 4.602 4.556 0.001 0.000 0.267 188 H C 0.249 175.623 175.328 0.076 0.000 0.966 188 H CA 0.680 56.814 56.048 0.144 0.000 1.165 188 H CB 0.911 30.814 29.762 0.235 0.000 1.433 188 H HN 0.243 nan 8.280 nan 0.000 0.544 189 T N 0.228 114.873 114.554 0.152 0.000 2.912 189 T HA 0.111 4.462 4.350 0.001 0.000 0.299 189 T C -0.807 173.938 174.700 0.075 0.000 1.052 189 T CA -0.831 61.293 62.100 0.041 0.000 0.996 189 T CB 2.893 71.700 68.868 -0.101 0.000 1.070 189 T HN -0.004 nan 8.240 nan 0.000 0.465 190 D N 1.612 122.027 120.400 0.026 0.000 2.454 190 D HA 0.259 4.900 4.640 0.001 0.000 0.225 190 D C -0.881 175.480 176.300 0.102 0.000 1.081 190 D CA -0.447 53.607 54.000 0.090 0.000 0.864 190 D CB 0.338 41.181 40.800 0.071 0.000 1.040 190 D HN 0.369 nan 8.370 nan 0.000 0.517 191 Y N 1.937 122.223 120.300 -0.023 0.000 2.569 191 Y HA 0.064 4.615 4.550 0.001 0.000 0.332 191 Y C 0.496 176.570 175.900 0.290 0.000 1.120 191 Y CA -0.286 57.770 58.100 -0.074 0.000 1.416 191 Y CB 0.396 38.682 38.460 -0.291 0.000 1.210 191 Y HN 0.372 nan 8.280 nan 0.000 0.528 192 W N 7.735 129.217 121.300 0.303 0.000 2.253 192 W HA 0.365 5.026 4.660 0.002 0.000 0.322 192 W C -1.075 175.783 176.519 0.564 0.000 1.342 192 W CA -0.426 57.130 57.345 0.351 0.000 1.218 192 W CB 0.183 29.812 29.460 0.283 0.000 1.205 192 W HN 0.499 nan 8.180 nan 0.000 0.551 193 Y N 2.085 122.293 120.300 -0.153 0.000 2.615 193 Y HA 0.486 5.036 4.550 0.001 0.000 0.341 193 Y C 0.195 175.783 175.900 -0.521 0.000 1.089 193 Y CA -1.297 56.748 58.100 -0.092 0.000 1.049 193 Y CB 1.323 39.820 38.460 0.061 0.000 1.296 193 Y HN 0.494 nan 8.280 nan 0.000 0.470 194 E N 0.094 120.238 120.200 -0.093 0.000 2.256 194 E HA 0.065 4.416 4.350 0.001 0.000 0.198 194 E C 0.410 177.063 176.600 0.089 0.000 0.908 194 E CA 0.572 56.897 56.400 -0.125 0.000 0.915 194 E CB 0.512 30.200 29.700 -0.021 0.000 0.890 194 E HN 0.756 nan 8.360 nan 0.000 0.484 195 Q N -0.185 119.727 119.800 0.187 0.000 2.164 195 Q HA 0.160 4.501 4.340 0.001 0.000 0.165 195 Q C -0.572 175.496 176.000 0.113 0.000 0.570 195 Q CA 0.180 56.073 55.803 0.150 0.000 0.759 195 Q CB 0.879 29.665 28.738 0.079 0.000 1.059 195 Q HN -0.117 nan 8.270 nan 0.000 0.464 196 D N 0.343 120.788 120.400 0.075 0.000 2.427 196 D HA 0.142 4.783 4.640 0.001 0.000 0.226 196 D C 0.473 176.813 176.300 0.067 0.000 1.076 196 D CA 0.144 54.146 54.000 0.004 0.000 0.849 196 D CB 1.367 42.173 40.800 0.011 0.000 1.052 196 D HN 0.381 nan 8.370 nan 0.000 0.515 197 S N 2.772 118.467 115.700 -0.008 0.000 2.372 197 S HA -0.258 4.212 4.470 0.001 0.000 0.227 197 S C 1.884 176.633 174.600 0.247 0.000 1.044 197 S CA 1.187 59.503 58.200 0.192 0.000 1.050 197 S CB -0.160 63.045 63.200 0.009 0.000 0.901 197 S HN 0.456 nan 8.310 nan 0.000 0.447 198 A N 1.089 123.956 122.820 0.077 0.000 2.167 198 A HA 0.186 4.507 4.320 0.001 0.000 0.214 198 A C 2.109 179.767 177.584 0.124 0.000 1.151 198 A CA 1.160 53.243 52.037 0.077 0.000 0.735 198 A CB -0.430 18.583 19.000 0.021 0.000 0.802 198 A HN 0.601 nan 8.150 nan 0.000 0.467 199 K N -0.565 119.908 120.400 0.122 0.000 2.284 199 K HA 0.064 4.384 4.320 0.001 0.000 0.198 199 K C 1.404 178.073 176.600 0.114 0.000 1.048 199 K CA 0.809 57.155 56.287 0.099 0.000 0.987 199 K CB 0.105 32.645 32.500 0.067 0.000 0.800 199 K HN 0.498 nan 8.250 nan 0.000 0.486 200 E N -0.983 119.318 120.200 0.169 0.000 2.340 200 E HA 0.000 4.351 4.350 0.001 0.000 0.194 200 E C -0.693 175.918 176.600 0.018 0.000 0.996 200 E CA 0.106 56.564 56.400 0.095 0.000 0.869 200 E CB 0.314 30.085 29.700 0.119 0.000 0.835 200 E HN 0.147 nan 8.360 nan 0.000 0.493 201 W N 2.245 123.622 121.300 0.128 0.000 2.496 201 W HA 0.318 4.979 4.660 0.001 0.000 0.327 201 W C -2.122 174.436 176.519 0.064 0.000 1.086 201 W CA -2.185 55.242 57.345 0.136 0.000 1.222 201 W CB 0.642 30.251 29.460 0.249 0.000 1.304 201 W HN -0.148 nan 8.180 nan 0.000 0.547 202 P HA 0.186 nan 4.420 nan 0.000 0.288 202 P C -1.062 176.280 177.300 0.071 0.000 1.267 202 P CA -0.546 62.624 63.100 0.118 0.000 0.815 202 P CB 1.063 32.803 31.700 0.066 0.000 0.989 203 Q N 0.848 120.637 119.800 -0.018 0.000 2.311 203 Q HA 0.227 4.567 4.340 0.001 0.000 0.272 203 Q C 0.773 176.677 176.000 -0.159 0.000 1.012 203 Q CA -0.091 55.620 55.803 -0.153 0.000 0.891 203 Q CB 0.400 29.026 28.738 -0.187 0.000 1.201 203 Q HN 0.566 nan 8.270 nan 0.000 0.391 204 S N 1.485 117.044 115.700 -0.235 0.000 2.624 204 S HA 0.075 4.546 4.470 0.001 0.000 0.263 204 S C 0.894 175.368 174.600 -0.209 0.000 1.287 204 S CA -0.628 57.455 58.200 -0.196 0.000 0.990 204 S CB 1.176 64.241 63.200 -0.225 0.000 0.950 204 S HN 0.776 nan 8.310 nan 0.000 0.561 205 K N 0.650 120.967 120.400 -0.138 0.000 2.211 205 K HA -0.097 4.224 4.320 0.001 0.000 0.204 205 K C 0.734 177.262 176.600 -0.119 0.000 1.047 205 K CA 1.316 57.546 56.287 -0.094 0.000 0.935 205 K CB -0.369 32.130 32.500 -0.001 0.000 0.728 205 K HN 0.601 nan 8.250 nan 0.000 0.452 206 N N 0.282 118.852 118.700 -0.217 0.000 2.501 206 N HA -0.042 4.699 4.740 0.001 0.000 0.195 206 N C 0.535 175.812 175.510 -0.388 0.000 1.213 206 N CA 0.381 53.236 53.050 -0.326 0.000 0.864 206 N CB -0.076 37.920 38.487 -0.818 0.000 0.999 206 N HN 0.264 nan 8.380 nan 0.000 0.454 207 C N -0.103 118.946 119.300 -0.418 0.000 2.634 207 C HA 0.140 4.601 4.460 0.001 0.000 0.268 207 C C 2.032 176.941 174.990 -0.134 0.000 1.322 207 C CA -0.238 58.482 59.018 -0.497 0.000 1.737 207 C CB -0.375 26.872 27.740 -0.820 0.000 1.976 207 C HN 0.452 nan 8.230 nan 0.000 0.547 208 E N -0.529 119.508 120.200 -0.272 0.000 2.478 208 E HA -0.025 4.326 4.350 0.001 0.000 0.194 208 E C 0.705 177.107 176.600 -0.330 0.000 1.045 208 E CA 0.818 57.026 56.400 -0.319 0.000 0.868 208 E CB 0.073 29.471 29.700 -0.504 0.000 0.885 208 E HN 0.799 nan 8.360 nan 0.000 0.505 209 Y N 0.022 120.356 120.300 0.057 0.000 2.449 209 Y HA 0.280 4.831 4.550 0.001 0.000 0.254 209 Y C 0.749 176.754 175.900 0.174 0.000 1.140 209 Y CA -0.184 57.990 58.100 0.125 0.000 1.272 209 Y CB 0.866 39.445 38.460 0.199 0.000 1.114 209 Y HN -0.123 nan 8.280 nan 0.000 0.525 210 E N 0.222 120.606 120.200 0.307 0.000 2.343 210 E HA 0.190 4.541 4.350 0.001 0.000 0.270 210 E C -1.368 175.460 176.600 0.380 0.000 0.895 210 E CA -0.860 55.739 56.400 0.331 0.000 0.767 210 E CB 1.347 31.263 29.700 0.360 0.000 1.248 210 E HN -0.006 nan 8.360 nan 0.000 0.440 211 D N 3.028 123.558 120.400 0.217 0.000 2.341 211 D HA 0.212 4.853 4.640 0.001 0.000 0.245 211 D C -2.203 173.952 176.300 -0.242 0.000 1.106 211 D CA -1.223 52.801 54.000 0.041 0.000 0.905 211 D CB 0.877 41.667 40.800 -0.017 0.000 1.202 211 D HN 0.200 nan 8.370 nan 0.000 0.426 212 P HA 0.113 nan 4.420 nan 0.000 0.272 212 P C -1.750 175.199 177.300 -0.583 0.000 1.240 212 P CA -0.897 61.563 63.100 -1.066 0.000 0.791 212 P CB 0.158 31.378 31.700 -0.800 0.000 0.978 213 P HA -0.047 nan 4.420 nan 0.000 0.226 213 P C -0.517 176.672 177.300 -0.185 0.000 1.161 213 P CA 0.834 63.776 63.100 -0.264 0.000 0.804 213 P CB -0.124 31.457 31.700 -0.198 0.000 0.829 214 N N 0.764 119.341 118.700 -0.204 0.000 2.806 214 N HA -0.138 4.603 4.740 0.001 0.000 0.248 214 N C 0.946 176.398 175.510 -0.098 0.000 1.081 214 N CA 1.266 54.232 53.050 -0.140 0.000 0.680 214 N CB -1.762 36.656 38.487 -0.114 0.000 0.941 214 N HN 0.568 nan 8.380 nan 0.000 0.554 215 E N -2.429 117.711 120.200 -0.099 0.000 4.751 215 E HA -0.391 3.960 4.350 0.001 0.000 0.189 215 E C 1.539 178.112 176.600 -0.045 0.000 1.389 215 E CA 2.669 59.028 56.400 -0.069 0.000 2.157 215 E CB -1.473 28.190 29.700 -0.063 0.000 1.944 215 E HN 0.487 nan 8.360 nan 0.000 0.264 216 G N 0.948 109.723 108.800 -0.040 0.000 2.464 216 G HA2 -0.049 3.911 3.960 0.001 0.000 0.217 216 G HA3 -0.049 3.911 3.960 0.001 0.000 0.217 216 G C -0.001 174.890 174.900 -0.015 0.000 1.138 216 G CA 0.453 45.538 45.100 -0.025 0.000 0.793 216 G HN 0.345 nan 8.290 nan 0.000 0.539 217 D N 1.860 122.246 120.400 -0.023 0.000 2.493 217 D HA 0.332 4.972 4.640 0.001 0.000 0.240 217 D C -1.863 174.446 176.300 0.015 0.000 1.142 217 D CA -0.522 53.469 54.000 -0.015 0.000 0.872 217 D CB 0.921 41.700 40.800 -0.035 0.000 1.173 217 D HN 0.132 nan 8.370 nan 0.000 0.467 218 P HA 0.145 nan 4.420 nan 0.000 0.274 218 P C -0.369 177.000 177.300 0.114 0.000 1.237 218 P CA -0.708 62.443 63.100 0.085 0.000 0.793 218 P CB 0.349 32.101 31.700 0.086 0.000 0.977 219 F N 1.653 121.629 119.950 0.043 0.000 2.578 219 F HA 0.056 4.583 4.527 0.001 0.000 0.381 219 F C 0.457 176.282 175.800 0.042 0.000 1.069 219 F CA -0.458 57.570 58.000 0.047 0.000 1.231 219 F CB -0.204 38.839 39.000 0.072 0.000 1.086 219 F HN 0.162 nan 8.300 nan 0.000 0.564 220 D N 6.265 126.279 120.400 -0.645 0.000 2.344 220 D HA -0.005 4.636 4.640 0.001 0.000 0.253 220 D C 0.446 175.960 176.300 -1.310 0.000 1.255 220 D CA 0.008 53.511 54.000 -0.829 0.000 0.894 220 D CB 0.093 40.624 40.800 -0.448 0.000 1.067 220 D HN 0.575 nan 8.370 nan 0.000 0.492 221 Y N 2.604 122.359 120.300 -0.909 0.000 2.269 221 Y HA 0.189 4.740 4.550 0.001 0.000 0.294 221 Y C 2.019 177.758 175.900 -0.270 0.000 1.120 221 Y CA 0.371 58.044 58.100 -0.711 0.000 1.159 221 Y CB -0.297 38.013 38.460 -0.250 0.000 1.024 221 Y HN 0.159 nan 8.280 nan 0.000 0.532 222 K N 1.185 121.430 120.400 -0.258 0.000 2.487 222 K HA 0.334 4.655 4.320 0.001 0.000 0.192 222 K C 0.384 176.931 176.600 -0.088 0.000 1.027 222 K CA 0.206 56.468 56.287 -0.042 0.000 1.054 222 K CB -0.130 32.358 32.500 -0.020 0.000 0.824 222 K HN 0.348 nan 8.250 nan 0.000 0.510 223 A N 1.446 124.167 122.820 -0.165 0.000 2.492 223 A HA 0.084 4.405 4.320 0.001 0.000 0.254 223 A C -0.325 177.271 177.584 0.020 0.000 1.091 223 A CA 0.149 52.134 52.037 -0.086 0.000 0.768 223 A CB 0.261 19.192 19.000 -0.113 0.000 1.028 223 A HN 0.303 nan 8.150 nan 0.000 0.498 224 Q N 0.545 120.362 119.800 0.029 0.000 2.333 224 Q HA 0.623 4.964 4.340 0.001 0.000 0.266 224 Q C -0.125 175.887 176.000 0.021 0.000 1.053 224 Q CA -0.915 54.927 55.803 0.065 0.000 0.890 224 Q CB 1.946 30.719 28.738 0.058 0.000 1.337 224 Q HN 0.890 nan 8.270 nan 0.000 0.474 225 A N 1.711 124.520 122.820 -0.019 0.000 2.444 225 A HA 0.216 4.536 4.320 0.001 0.000 0.287 225 A C -0.880 176.639 177.584 -0.109 0.000 1.195 225 A CA 0.246 52.166 52.037 -0.194 0.000 0.858 225 A CB -0.248 18.518 19.000 -0.390 0.000 1.117 225 A HN 0.478 nan 8.150 nan 0.000 0.521 226 D N 1.108 121.403 120.400 -0.175 0.000 2.619 226 D HA 0.693 5.333 4.640 0.001 0.000 0.241 226 D C -0.691 175.465 176.300 -0.240 0.000 1.087 226 D CA 0.523 54.474 54.000 -0.082 0.000 0.851 226 D CB 1.613 42.402 40.800 -0.019 0.000 1.474 226 D HN 0.615 nan 8.370 nan 0.000 0.478 227 T N 0.927 115.404 114.554 -0.129 0.000 0.567 227 T HA -0.123 4.228 4.350 0.001 0.000 0.771 227 T C -1.062 173.303 174.700 -0.558 0.000 0.992 227 T CA -0.104 61.849 62.100 -0.245 0.000 4.062 227 T CB -1.226 67.491 68.868 -0.252 0.000 2.294 227 T HN 0.234 nan 8.240 nan 0.000 0.396 228 F N 2.054 121.767 119.950 -0.395 0.000 2.556 228 F HA 0.577 5.105 4.527 0.002 0.000 0.314 228 F C -0.227 175.249 175.800 -0.540 0.000 1.106 228 F CA -1.110 56.658 58.000 -0.386 0.000 0.911 228 F CB 1.518 40.345 39.000 -0.288 0.000 1.190 228 F HN 0.537 nan 8.300 nan 0.000 0.448 229 Y N 3.765 123.962 120.300 -0.172 0.000 2.700 229 Y HA 0.504 5.054 4.550 0.001 0.000 0.333 229 Y C 0.153 175.881 175.900 -0.287 0.000 1.036 229 Y CA -0.538 57.431 58.100 -0.217 0.000 1.287 229 Y CB 0.459 38.809 38.460 -0.185 0.000 1.132 229 Y HN 0.401 nan 8.280 nan 0.000 0.510 230 M N 2.111 121.503 119.600 -0.348 0.000 2.573 230 M HA 0.359 4.840 4.480 0.001 0.000 0.309 230 M C -0.596 175.413 176.300 -0.486 0.000 1.202 230 M CA -0.608 54.437 55.300 -0.425 0.000 0.975 230 M CB 2.017 34.245 32.600 -0.619 0.000 1.600 230 M HN 0.618 nan 8.290 nan 0.000 0.479 231 N N 0.425 118.975 118.700 -0.250 0.000 2.542 231 N HA 0.440 5.181 4.740 0.001 0.000 0.288 231 N C -2.121 173.388 175.510 -0.003 0.000 1.115 231 N CA -0.472 52.506 53.050 -0.120 0.000 0.924 231 N CB 1.566 40.028 38.487 -0.040 0.000 1.526 231 N HN 0.349 nan 8.380 nan 0.000 0.515 232 V N 2.102 122.064 119.914 0.080 0.000 2.427 232 V HA 0.425 4.546 4.120 0.001 0.000 0.286 232 V C 0.243 176.395 176.094 0.096 0.000 1.034 232 V CA -0.601 61.768 62.300 0.116 0.000 0.893 232 V CB 1.341 33.279 31.823 0.191 0.000 0.982 232 V HN 0.673 nan 8.190 nan 0.000 0.452 233 E N 2.224 122.468 120.200 0.073 0.000 2.214 233 E HA 0.578 4.929 4.350 0.001 0.000 0.274 233 E C -0.674 175.961 176.600 0.059 0.000 0.977 233 E CA -0.346 56.091 56.400 0.061 0.000 0.827 233 E CB 1.736 31.465 29.700 0.048 0.000 1.130 233 E HN 0.746 nan 8.360 nan 0.000 0.394 234 S N 2.472 118.204 115.700 0.052 0.000 2.503 234 S HA 0.220 4.691 4.470 0.001 0.000 0.301 234 S C 0.729 175.354 174.600 0.041 0.000 1.087 234 S CA -0.784 57.445 58.200 0.048 0.000 1.042 234 S CB 1.664 64.892 63.200 0.047 0.000 1.043 234 S HN 0.373 nan 8.310 nan 0.000 0.489 235 V N 3.882 123.821 119.914 0.041 0.000 2.358 235 V HA 0.205 4.325 4.120 0.001 0.000 0.246 235 V C 2.098 178.214 176.094 0.036 0.000 1.047 235 V CA 1.993 64.315 62.300 0.037 0.000 1.035 235 V CB -0.944 30.901 31.823 0.037 0.000 0.658 235 V HN 1.253 nan 8.190 nan 0.000 0.452 236 G N -1.037 107.786 108.800 0.038 0.000 2.977 236 G HA2 -0.204 3.757 3.960 0.001 0.000 0.211 236 G HA3 -0.204 3.757 3.960 0.001 0.000 0.211 236 G C 1.075 175.998 174.900 0.039 0.000 0.994 236 G CA 0.663 45.785 45.100 0.036 0.000 0.795 236 G HN 0.524 nan 8.290 nan 0.000 0.518 237 S N -0.155 115.571 115.700 0.044 0.000 2.400 237 S HA 0.201 4.672 4.470 0.001 0.000 0.232 237 S C 0.895 175.522 174.600 0.044 0.000 1.025 237 S CA 1.156 59.385 58.200 0.049 0.000 0.993 237 S CB 0.092 63.326 63.200 0.057 0.000 0.808 237 S HN 0.572 nan 8.310 nan 0.000 0.478 238 I N 1.881 122.475 120.570 0.040 0.000 2.534 238 I HA 0.402 4.573 4.170 0.001 0.000 0.288 238 I C -2.903 173.233 176.117 0.032 0.000 1.077 238 I CA -2.791 58.529 61.300 0.033 0.000 1.051 238 I CB 2.434 40.453 38.000 0.032 0.000 1.234 238 I HN -0.130 nan 8.210 nan 0.000 0.425 239 P HA -0.037 nan 4.420 nan 0.000 0.266 239 P C 1.125 178.441 177.300 0.027 0.000 1.193 239 P CA -0.222 62.892 63.100 0.024 0.000 0.770 239 P CB 0.528 32.238 31.700 0.017 0.000 0.836 240 V N 1.331 121.264 119.914 0.033 0.000 2.231 240 V HA -0.344 3.777 4.120 0.001 0.000 0.250 240 V C 2.033 178.147 176.094 0.034 0.000 1.058 240 V CA 2.424 64.750 62.300 0.044 0.000 1.022 240 V CB -1.769 30.086 31.823 0.054 0.000 0.640 240 V HN 0.636 nan 8.190 nan 0.000 0.445 241 D N 0.562 120.973 120.400 0.017 0.000 2.204 241 D HA -0.355 4.286 4.640 0.001 0.000 0.189 241 D C 1.963 178.258 176.300 -0.010 0.000 1.006 241 D CA 2.556 56.551 54.000 -0.007 0.000 0.855 241 D CB -0.773 40.018 40.800 -0.016 0.000 0.946 241 D HN 0.593 nan 8.370 nan 0.000 0.448 242 Q N 0.079 119.879 119.800 -0.000 0.000 2.364 242 Q HA -0.017 4.324 4.340 0.001 0.000 0.207 242 Q C 2.691 178.696 176.000 0.009 0.000 0.970 242 Q CA 0.456 56.259 55.803 -0.000 0.000 0.888 242 Q CB -0.082 28.658 28.738 0.003 0.000 0.951 242 Q HN 0.386 nan 8.270 nan 0.000 0.469 243 V N 0.974 120.902 119.914 0.022 0.000 2.343 243 V HA -0.193 3.928 4.120 0.001 0.000 0.247 243 V C 2.460 178.577 176.094 0.039 0.000 1.051 243 V CA 1.794 64.116 62.300 0.036 0.000 1.036 243 V CB -0.761 31.093 31.823 0.052 0.000 0.654 243 V HN 0.340 nan 8.190 nan 0.000 0.451 244 V N -1.936 118.000 119.914 0.036 0.000 2.649 244 V HA -0.037 4.083 4.120 0.001 0.000 0.248 244 V C 2.128 178.216 176.094 -0.010 0.000 1.054 244 V CA 1.591 63.909 62.300 0.030 0.000 1.073 244 V CB -0.019 31.817 31.823 0.020 0.000 0.699 244 V HN 0.256 nan 8.190 nan 0.000 0.463 245 V N 1.074 120.973 119.914 -0.024 0.000 2.323 245 V HA -0.122 3.998 4.120 0.001 0.000 0.244 245 V C 2.943 179.029 176.094 -0.015 0.000 1.041 245 V CA 2.562 64.843 62.300 -0.031 0.000 1.025 245 V CB -0.825 30.978 31.823 -0.033 0.000 0.656 245 V HN 0.491 nan 8.190 nan 0.000 0.451 246 R N 0.122 120.620 120.500 -0.004 0.000 2.189 246 R HA 0.007 4.347 4.340 0.001 0.000 0.218 246 R C 2.374 178.677 176.300 0.005 0.000 1.074 246 R CA 0.951 57.051 56.100 0.001 0.000 0.991 246 R CB -0.657 29.646 30.300 0.005 0.000 0.883 246 R HN 0.586 nan 8.270 nan 0.000 0.457 247 G N 2.007 110.814 108.800 0.011 0.000 2.587 247 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 247 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 247 G C 1.396 176.299 174.900 0.005 0.000 1.240 247 G CA 0.953 46.062 45.100 0.015 0.000 0.794 247 G HN 0.155 nan 8.290 nan 0.000 0.580 248 I N 0.786 121.355 120.570 -0.002 0.000 2.185 248 I HA -0.226 3.944 4.170 0.001 0.000 0.246 248 I C 2.415 178.527 176.117 -0.010 0.000 1.088 248 I CA 1.605 62.899 61.300 -0.011 0.000 1.347 248 I CB -0.264 37.722 38.000 -0.023 0.000 1.041 248 I HN 0.105 nan 8.210 nan 0.000 0.415 249 D N 0.334 120.729 120.400 -0.008 0.000 2.117 249 D HA -0.116 4.525 4.640 0.001 0.000 0.198 249 D C 2.212 178.511 176.300 -0.002 0.000 0.982 249 D CA 1.594 55.590 54.000 -0.006 0.000 0.828 249 D CB 0.023 40.819 40.800 -0.005 0.000 0.967 249 D HN 0.277 nan 8.370 nan 0.000 0.464 250 T N 1.012 115.567 114.554 0.001 0.000 2.812 250 T HA -0.115 4.235 4.350 0.001 0.000 0.264 250 T C 1.903 176.603 174.700 -0.000 0.000 1.042 250 T CA 0.427 62.529 62.100 0.004 0.000 1.140 250 T CB -0.250 68.624 68.868 0.010 0.000 0.870 250 T HN 0.043 nan 8.240 nan 0.000 0.445 251 L N 1.499 122.721 121.223 -0.003 0.000 1.989 251 L HA -0.128 4.213 4.340 0.001 0.000 0.211 251 L C 2.621 179.486 176.870 -0.008 0.000 1.071 251 L CA 1.920 56.756 54.840 -0.007 0.000 0.749 251 L CB -0.941 41.112 42.059 -0.009 0.000 0.890 251 L HN 0.269 nan 8.230 nan 0.000 0.431 252 Q N -0.795 119.000 119.800 -0.008 0.000 2.096 252 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 252 Q C 2.221 178.217 176.000 -0.007 0.000 0.982 252 Q CA 2.022 57.820 55.803 -0.008 0.000 0.850 252 Q CB -0.033 28.700 28.738 -0.009 0.000 0.901 252 Q HN 0.542 nan 8.270 nan 0.000 0.422 253 K N 0.443 120.840 120.400 -0.004 0.000 1.984 253 K HA -0.164 4.156 4.320 0.001 0.000 0.209 253 K C 2.093 178.690 176.600 -0.006 0.000 1.046 253 K CA 1.777 58.062 56.287 -0.003 0.000 0.934 253 K CB -0.077 32.423 32.500 0.001 0.000 0.717 253 K HN 0.239 nan 8.250 nan 0.000 0.438 254 K N 0.544 120.940 120.400 -0.006 0.000 2.442 254 K HA -0.022 4.298 4.320 0.001 0.000 0.198 254 K C 1.642 178.236 176.600 -0.010 0.000 1.042 254 K CA 0.830 57.111 56.287 -0.010 0.000 0.958 254 K CB 0.079 32.573 32.500 -0.011 0.000 0.766 254 K HN -0.121 nan 8.250 nan 0.000 0.474 255 V N 1.669 121.577 119.914 -0.009 0.000 2.302 255 V HA -0.148 3.973 4.120 0.001 0.000 0.243 255 V C 2.605 178.694 176.094 -0.008 0.000 1.036 255 V CA 1.862 64.156 62.300 -0.009 0.000 1.020 255 V CB -0.517 31.300 31.823 -0.009 0.000 0.657 255 V HN 0.544 nan 8.190 nan 0.000 0.453 256 A N 0.681 123.497 122.820 -0.008 0.000 2.024 256 A HA -0.217 4.104 4.320 0.001 0.000 0.220 256 A C 2.528 180.107 177.584 -0.007 0.000 1.164 256 A CA 2.159 54.192 52.037 -0.007 0.000 0.643 256 A CB -0.701 18.295 19.000 -0.006 0.000 0.806 256 A HN 0.696 nan 8.150 nan 0.000 0.451 257 S N -0.285 115.410 115.700 -0.009 0.000 2.382 257 S HA -0.118 4.353 4.470 0.001 0.000 0.228 257 S C 1.810 176.404 174.600 -0.011 0.000 1.027 257 S CA 1.437 59.630 58.200 -0.011 0.000 0.991 257 S CB -0.568 62.623 63.200 -0.015 0.000 0.823 257 S HN 0.424 nan 8.310 nan 0.000 0.469 258 I N 0.843 121.407 120.570 -0.010 0.000 2.353 258 I HA -0.007 4.163 4.170 0.001 0.000 0.248 258 I C 2.427 178.539 176.117 -0.007 0.000 1.119 258 I CA 0.662 61.956 61.300 -0.009 0.000 1.417 258 I CB -0.238 37.757 38.000 -0.009 0.000 1.078 258 I HN 0.297 nan 8.210 nan 0.000 0.421 259 L N 0.035 121.254 121.223 -0.006 0.000 2.012 259 L HA -0.241 4.099 4.340 0.001 0.000 0.210 259 L C 2.323 179.190 176.870 -0.005 0.000 1.073 259 L CA 1.717 56.554 54.840 -0.005 0.000 0.748 259 L CB -0.340 41.716 42.059 -0.005 0.000 0.891 259 L HN 0.208 nan 8.230 nan 0.000 0.431 260 L N -0.370 120.850 121.223 -0.006 0.000 2.141 260 L HA -0.049 4.292 4.340 0.001 0.000 0.209 260 L C 2.358 179.224 176.870 -0.006 0.000 1.094 260 L CA 1.810 56.647 54.840 -0.005 0.000 0.763 260 L CB -0.631 41.425 42.059 -0.006 0.000 0.908 260 L HN 0.259 nan 8.230 nan 0.000 0.437 261 A N -1.136 121.680 122.820 -0.007 0.000 2.209 261 A HA 0.015 4.335 4.320 0.001 0.000 0.212 261 A C 2.103 179.683 177.584 -0.006 0.000 1.158 261 A CA 0.972 53.004 52.037 -0.008 0.000 0.742 261 A CB -0.645 18.349 19.000 -0.010 0.000 0.790 261 A HN 0.505 nan 8.150 nan 0.000 0.472 262 L N -1.076 120.144 121.223 -0.005 0.000 2.179 262 L HA -0.068 4.272 4.340 0.001 0.000 0.208 262 L C 2.486 179.354 176.870 -0.003 0.000 1.096 262 L CA 1.485 56.323 54.840 -0.004 0.000 0.779 262 L CB -0.506 41.551 42.059 -0.003 0.000 0.922 262 L HN 0.304 nan 8.230 nan 0.000 0.443 263 T N -1.263 113.289 114.554 -0.003 0.000 2.951 263 T HA -0.145 4.206 4.350 0.001 0.000 0.268 263 T C 1.795 176.494 174.700 -0.003 0.000 1.073 263 T CA 0.865 62.964 62.100 -0.003 0.000 1.134 263 T CB -0.070 68.796 68.868 -0.003 0.000 0.884 263 T HN 0.356 nan 8.240 nan 0.000 0.479 264 Q N 0.088 119.886 119.800 -0.003 0.000 2.297 264 Q HA 0.210 4.551 4.340 0.001 0.000 0.204 264 Q C 1.966 177.964 176.000 -0.003 0.000 0.962 264 Q CA 0.703 56.504 55.803 -0.004 0.000 0.879 264 Q CB -0.097 28.638 28.738 -0.005 0.000 0.947 264 Q HN 0.429 nan 8.270 nan 0.000 0.462 265 M N 0.008 119.606 119.600 -0.004 0.000 2.428 265 M HA -0.007 4.474 4.480 0.001 0.000 0.239 265 M C -0.065 176.233 176.300 -0.002 0.000 1.121 265 M CA 0.313 55.611 55.300 -0.003 0.000 1.019 265 M CB 0.620 33.218 32.600 -0.004 0.000 1.485 265 M HN -0.028 nan 8.290 nan 0.000 0.484 266 D N 0.463 120.862 120.400 -0.002 0.000 2.363 266 D HA -0.104 4.537 4.640 0.001 0.000 0.226 266 D C 1.556 177.855 176.300 -0.001 0.000 1.020 266 D CA 0.617 54.616 54.000 -0.002 0.000 0.892 266 D CB 0.245 41.044 40.800 -0.002 0.000 0.900 266 D HN 0.377 nan 8.370 nan 0.000 0.531 267 Q N 0.120 119.919 119.800 -0.002 0.000 1.961 267 Q HA 0.042 4.383 4.340 0.001 0.000 0.197 267 Q C 0.341 176.341 176.000 -0.001 0.000 0.977 267 Q CA 1.110 56.913 55.803 -0.001 0.000 0.830 267 Q CB 0.536 29.273 28.738 -0.001 0.000 0.896 267 Q HN 0.036 nan 8.270 nan 0.000 0.437 268 D N 0.000 120.399 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.001 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683