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 2i3v_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG CNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.519 175.510 0.015 0.000 1.280 3 N CA 0.000 53.068 53.050 0.030 0.000 0.885 3 N CB 0.000 38.505 38.487 0.030 0.000 1.341 4 K N 1.966 122.375 120.400 0.015 0.000 4.950 4 K HA -0.073 4.247 4.320 0.000 0.000 0.899 4 K C -1.483 175.118 176.600 0.003 0.000 2.003 4 K CA 0.349 56.637 56.287 0.001 0.000 1.492 4 K CB -1.271 31.220 32.500 -0.015 0.000 2.919 4 K HN 0.611 nan 8.250 nan 0.000 0.166 5 T N 3.584 118.146 114.554 0.013 0.000 2.866 5 T HA 0.097 4.447 4.350 0.000 0.000 0.293 5 T C 0.701 175.399 174.700 -0.003 0.000 1.005 5 T CA -0.139 61.979 62.100 0.030 0.000 1.162 5 T CB 0.381 69.261 68.868 0.021 0.000 0.968 5 T HN 0.260 nan 8.240 nan 0.000 0.530 6 V N 4.887 124.793 119.914 -0.012 0.000 2.555 6 V HA 0.111 4.231 4.120 0.000 0.000 0.286 6 V C 0.536 176.620 176.094 -0.017 0.000 1.044 6 V CA -0.531 61.686 62.300 -0.138 0.000 1.026 6 V CB 1.272 32.790 31.823 -0.508 0.000 0.981 6 V HN 0.665 nan 8.190 nan 0.000 0.480 7 V N 6.389 126.274 119.914 -0.049 0.000 2.389 7 V HA 0.189 4.309 4.120 0.000 0.000 0.264 7 V C 0.124 176.209 176.094 -0.014 0.000 1.049 7 V CA -0.251 62.044 62.300 -0.008 0.000 0.932 7 V CB 1.271 33.081 31.823 -0.022 0.000 1.011 7 V HN 0.608 nan 8.190 nan 0.000 0.475 8 V N 4.706 124.644 119.914 0.039 0.000 2.333 8 V HA 0.276 4.396 4.120 0.000 0.000 0.274 8 V C 0.555 176.638 176.094 -0.019 0.000 1.028 8 V CA -0.097 62.209 62.300 0.012 0.000 0.851 8 V CB 1.594 33.452 31.823 0.059 0.000 1.000 8 V HN 0.890 nan 8.190 nan 0.000 0.456 9 T N 4.191 118.714 114.554 -0.051 0.000 2.845 9 T HA 0.569 4.919 4.350 0.000 0.000 0.288 9 T C -0.114 174.528 174.700 -0.097 0.000 0.980 9 T CA 0.151 62.209 62.100 -0.070 0.000 1.071 9 T CB 1.188 70.016 68.868 -0.066 0.000 0.941 9 T HN 0.897 nan 8.240 nan 0.000 0.487 10 T N 3.498 117.970 114.554 -0.135 0.000 2.681 10 T HA 0.709 5.059 4.350 0.000 0.000 0.296 10 T C -1.653 172.920 174.700 -0.212 0.000 1.157 10 T CA -0.675 61.325 62.100 -0.167 0.000 1.025 10 T CB 1.130 69.893 68.868 -0.175 0.000 1.441 10 T HN 0.655 nan 8.240 nan 0.000 0.504 11 I N 1.122 121.550 120.570 -0.237 0.000 2.865 11 I HA 0.546 4.716 4.170 0.000 0.000 0.302 11 I C -1.221 174.782 176.117 -0.191 0.000 1.140 11 I CA -1.329 59.815 61.300 -0.260 0.000 1.021 11 I CB 1.812 39.546 38.000 -0.443 0.000 1.233 11 I HN 0.581 nan 8.210 nan 0.000 0.427 12 L N 5.490 126.629 121.223 -0.142 0.000 2.385 12 L HA 0.322 4.662 4.340 0.000 0.000 0.281 12 L C -0.760 176.090 176.870 -0.033 0.000 1.106 12 L CA 0.377 55.172 54.840 -0.076 0.000 0.856 12 L CB 0.191 42.228 42.059 -0.036 0.000 1.186 12 L HN 0.500 nan 8.230 nan 0.000 0.453 13 E N 2.170 122.367 120.200 -0.006 0.000 2.428 13 E HA 0.210 4.560 4.350 0.000 0.000 0.307 13 E C -1.218 175.408 176.600 0.043 0.000 0.902 13 E CA -0.314 56.125 56.400 0.065 0.000 0.799 13 E CB 1.359 31.129 29.700 0.116 0.000 1.351 13 E HN 0.387 nan 8.360 nan 0.000 0.392 14 S N 5.809 121.479 115.700 -0.050 0.000 2.549 14 S HA 0.271 4.741 4.470 0.000 0.000 0.279 14 S C -1.865 172.363 174.600 -0.619 0.000 1.321 14 S CA -0.697 57.310 58.200 -0.322 0.000 1.054 14 S CB 0.863 63.925 63.200 -0.230 0.000 0.899 14 S HN 0.478 nan 8.310 nan 0.000 0.497 15 P HA 0.222 nan 4.420 nan 0.000 0.262 15 P C -0.141 176.658 177.300 -0.835 0.000 1.651 15 P CA -0.140 62.338 63.100 -1.036 0.000 1.119 15 P CB -0.000 30.915 31.700 -1.308 0.000 1.552 16 Y N 0.261 120.326 120.300 -0.393 0.000 2.153 16 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 16 Y C 1.444 177.179 175.900 -0.275 0.000 1.127 16 Y CA 1.224 59.190 58.100 -0.222 0.000 1.131 16 Y CB -0.215 38.180 38.460 -0.108 0.000 0.995 16 Y HN -0.239 nan 8.280 nan 0.000 0.505 17 V N 1.341 121.203 119.914 -0.086 0.000 2.488 17 V HA 0.316 4.436 4.120 0.000 0.000 0.293 17 V C -0.613 175.421 176.094 -0.100 0.000 1.027 17 V CA -0.769 61.456 62.300 -0.126 0.000 0.862 17 V CB 1.410 33.152 31.823 -0.135 0.000 1.008 17 V HN 0.117 nan 8.190 nan 0.000 0.428 18 M N 3.977 123.525 119.600 -0.086 0.000 2.690 18 M HA 0.666 5.146 4.480 0.000 0.000 0.302 18 M C -0.796 175.549 176.300 0.074 0.000 1.234 18 M CA -0.921 54.363 55.300 -0.026 0.000 0.853 18 M CB 2.378 34.940 32.600 -0.064 0.000 1.748 18 M HN 0.453 nan 8.290 nan 0.000 0.469 19 M N 2.012 121.639 119.600 0.046 0.000 2.120 19 M HA 0.299 4.779 4.480 0.000 0.000 0.354 19 M C -0.421 175.878 176.300 -0.003 0.000 1.287 19 M CA 0.082 55.393 55.300 0.018 0.000 1.103 19 M CB 0.495 33.007 32.600 -0.147 0.000 1.623 19 M HN 0.349 nan 8.290 nan 0.000 0.471 20 K N 2.589 123.012 120.400 0.037 0.000 2.344 20 K HA -0.063 4.257 4.320 0.000 0.000 0.260 20 K C 1.042 177.680 176.600 0.064 0.000 0.988 20 K CA 0.166 56.490 56.287 0.061 0.000 0.909 20 K CB 0.506 33.044 32.500 0.062 0.000 0.968 20 K HN 0.659 nan 8.250 nan 0.000 0.505 21 K N 0.613 121.056 120.400 0.071 0.000 2.103 21 K HA -0.201 4.119 4.320 0.000 0.000 0.207 21 K C 0.643 177.317 176.600 0.124 0.000 1.048 21 K CA 2.093 58.425 56.287 0.075 0.000 0.930 21 K CB -0.216 32.322 32.500 0.063 0.000 0.716 21 K HN 0.520 nan 8.250 nan 0.000 0.444 22 N N 1.041 119.810 118.700 0.115 0.000 2.321 22 N HA -0.035 4.705 4.740 0.000 0.000 0.242 22 N C 1.049 176.615 175.510 0.093 0.000 1.141 22 N CA -0.079 53.031 53.050 0.100 0.000 0.864 22 N CB -0.322 38.189 38.487 0.041 0.000 1.100 22 N HN 0.383 nan 8.380 nan 0.000 0.510 23 H N 0.870 119.920 119.070 -0.033 0.000 2.444 23 H HA -0.217 4.339 4.556 0.000 0.000 0.294 23 H C 0.713 176.001 175.328 -0.066 0.000 1.125 23 H CA 1.852 57.856 56.048 -0.072 0.000 1.230 23 H CB -0.308 29.410 29.762 -0.072 0.000 1.361 23 H HN 0.444 nan 8.280 nan 0.000 0.508 24 E N 1.081 120.893 120.200 -0.645 0.000 2.033 24 E HA -0.197 4.154 4.350 0.000 0.000 0.199 24 E C 2.111 178.571 176.600 -0.235 0.000 1.011 24 E CA 1.874 57.964 56.400 -0.517 0.000 0.815 24 E CB -0.263 29.245 29.700 -0.320 0.000 0.755 24 E HN 0.726 nan 8.360 nan 0.000 0.451 25 M N 0.492 120.010 119.600 -0.137 0.000 2.752 25 M HA 0.282 4.762 4.480 0.000 0.000 0.216 25 M C -0.431 175.825 176.300 -0.073 0.000 1.261 25 M CA 0.448 55.697 55.300 -0.085 0.000 1.020 25 M CB -0.196 32.373 32.600 -0.051 0.000 1.686 25 M HN -0.105 nan 8.290 nan 0.000 0.447 26 L N 0.676 121.842 121.223 -0.095 0.000 2.350 26 L HA 0.673 5.013 4.340 0.000 0.000 0.260 26 L C -0.519 176.292 176.870 -0.098 0.000 1.015 26 L CA -0.929 53.862 54.840 -0.082 0.000 0.821 26 L CB 2.403 44.417 42.059 -0.075 0.000 1.370 26 L HN 0.345 nan 8.230 nan 0.000 0.416 27 E N -0.118 120.031 120.200 -0.084 0.000 2.369 27 E HA 0.714 5.064 4.350 0.000 0.000 0.270 27 E C 0.146 176.700 176.600 -0.078 0.000 0.909 27 E CA -0.488 55.865 56.400 -0.078 0.000 0.775 27 E CB 2.131 31.799 29.700 -0.053 0.000 1.270 27 E HN 0.724 nan 8.360 nan 0.000 0.445 28 G N 2.404 111.170 108.800 -0.058 0.000 2.596 28 G HA2 -0.408 3.552 3.960 0.000 0.000 0.295 28 G HA3 -0.408 3.552 3.960 0.000 0.000 0.295 28 G C 0.546 175.437 174.900 -0.014 0.000 1.240 28 G CA 0.548 45.636 45.100 -0.021 0.000 0.985 28 G HN 0.667 nan 8.290 nan 0.000 0.555 29 N N 1.309 120.028 118.700 0.031 0.000 2.166 29 N HA -0.071 4.669 4.740 0.000 0.000 0.186 29 N C 1.935 177.475 175.510 0.049 0.000 1.019 29 N CA 1.629 54.753 53.050 0.123 0.000 0.856 29 N CB -0.388 38.140 38.487 0.069 0.000 0.993 29 N HN 0.606 nan 8.380 nan 0.000 0.426 30 E N 1.017 121.205 120.200 -0.021 0.000 2.333 30 E HA -0.152 4.198 4.350 0.000 0.000 0.200 30 E C 1.730 178.268 176.600 -0.102 0.000 1.010 30 E CA 0.501 56.882 56.400 -0.032 0.000 0.841 30 E CB -0.247 29.433 29.700 -0.033 0.000 0.757 30 E HN 0.452 nan 8.360 nan 0.000 0.508 31 R N -0.496 119.838 120.500 -0.277 0.000 2.189 31 R HA -0.056 4.284 4.340 0.000 0.000 0.223 31 R C 0.228 176.211 176.300 -0.528 0.000 1.092 31 R CA 0.706 56.512 56.100 -0.490 0.000 0.989 31 R CB 0.064 29.851 30.300 -0.856 0.000 0.876 31 R HN 0.154 nan 8.270 nan 0.000 0.457 32 Y N 0.168 120.496 120.300 0.047 0.000 2.549 32 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 32 Y C -0.059 175.847 175.900 0.010 0.000 1.053 32 Y CA -1.518 56.593 58.100 0.019 0.000 1.105 32 Y CB 1.353 39.819 38.460 0.009 0.000 1.258 32 Y HN -0.010 nan 8.280 nan 0.000 0.478 33 E N -0.171 120.104 120.200 0.125 0.000 2.412 33 E HA 0.813 5.163 4.350 0.000 0.000 0.279 33 E C -0.763 175.637 176.600 -0.333 0.000 0.984 33 E CA -1.218 55.183 56.400 0.002 0.000 0.788 33 E CB 2.524 32.297 29.700 0.121 0.000 1.277 33 E HN 0.952 nan 8.360 nan 0.000 0.455 34 G N 0.122 108.453 108.800 -0.782 0.000 2.369 34 G HA2 -0.101 3.859 3.960 0.000 0.000 0.307 34 G HA3 -0.101 3.859 3.960 0.000 0.000 0.307 34 G C -0.662 173.518 174.900 -1.199 0.000 1.327 34 G CA -0.328 43.861 45.100 -1.519 0.000 0.963 34 G HN 0.592 nan 8.290 nan 0.000 0.590 35 Y N -0.066 119.451 120.300 -1.304 0.000 2.128 35 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 35 Y C 2.985 178.804 175.900 -0.135 0.000 1.154 35 Y CA 3.090 60.927 58.100 -0.439 0.000 1.149 35 Y CB -0.446 37.956 38.460 -0.097 0.000 0.976 35 Y HN 0.555 nan 8.280 nan 0.000 0.505 36 C N -1.112 118.286 119.300 0.164 0.000 2.450 36 C HA -0.090 4.370 4.460 0.000 0.000 0.279 36 C C 2.780 177.731 174.990 -0.065 0.000 1.335 36 C CA 0.902 59.975 59.018 0.092 0.000 1.749 36 C CB -1.134 26.674 27.740 0.113 0.000 1.963 36 C HN 0.498 nan 8.230 nan 0.000 0.501 37 V N 1.212 121.073 119.914 -0.088 0.000 2.343 37 V HA -0.194 3.926 4.120 0.000 0.000 0.247 37 V C 2.079 178.164 176.094 -0.016 0.000 1.051 37 V CA 2.200 64.483 62.300 -0.029 0.000 1.036 37 V CB -0.665 31.156 31.823 -0.003 0.000 0.654 37 V HN 0.455 nan 8.190 nan 0.000 0.451 38 D N -0.121 120.258 120.400 -0.036 0.000 2.117 38 D HA -0.117 4.523 4.640 0.000 0.000 0.198 38 D C 1.934 178.171 176.300 -0.106 0.000 0.982 38 D CA 0.975 54.974 54.000 -0.002 0.000 0.828 38 D CB -0.309 40.545 40.800 0.089 0.000 0.967 38 D HN 0.330 nan 8.370 nan 0.000 0.464 39 L N 0.860 121.960 121.223 -0.205 0.000 2.083 39 L HA -0.032 4.308 4.340 0.000 0.000 0.209 39 L C 2.042 178.770 176.870 -0.237 0.000 1.083 39 L CA 1.538 56.222 54.840 -0.260 0.000 0.752 39 L CB -0.703 41.158 42.059 -0.329 0.000 0.899 39 L HN -0.030 nan 8.230 nan 0.000 0.433 40 A N -0.725 121.957 122.820 -0.229 0.000 1.972 40 A HA -0.040 4.280 4.320 0.000 0.000 0.219 40 A C 2.414 179.712 177.584 -0.476 0.000 1.169 40 A CA 1.573 53.399 52.037 -0.351 0.000 0.635 40 A CB -0.943 17.854 19.000 -0.338 0.000 0.810 40 A HN 0.552 nan 8.150 nan 0.000 0.446 41 A N -0.378 122.312 122.820 -0.216 0.000 1.872 41 A HA -0.076 4.244 4.320 0.000 0.000 0.214 41 A C 1.961 179.490 177.584 -0.091 0.000 1.187 41 A CA 1.420 53.429 52.037 -0.046 0.000 0.614 41 A CB -0.373 18.688 19.000 0.102 0.000 0.826 41 A HN 0.438 nan 8.150 nan 0.000 0.442 42 E N 0.162 120.294 120.200 -0.113 0.000 2.051 42 E HA -0.161 4.189 4.350 0.000 0.000 0.192 42 E C 1.950 178.460 176.600 -0.150 0.000 0.991 42 E CA 1.209 57.541 56.400 -0.113 0.000 0.799 42 E CB -0.444 29.156 29.700 -0.167 0.000 0.748 42 E HN 0.709 nan 8.360 nan 0.000 0.449 43 I N 1.135 121.574 120.570 -0.218 0.000 2.454 43 I HA -0.205 3.965 4.170 0.000 0.000 0.254 43 I C 2.227 178.136 176.117 -0.347 0.000 1.156 43 I CA 0.793 61.965 61.300 -0.213 0.000 1.433 43 I CB -0.224 37.672 38.000 -0.173 0.000 1.082 43 I HN -0.029 nan 8.210 nan 0.000 0.432 44 A N 0.090 122.626 122.820 -0.474 0.000 2.209 44 A HA -0.073 4.247 4.320 0.000 0.000 0.212 44 A C 2.177 179.485 177.584 -0.460 0.000 1.158 44 A CA 0.971 52.524 52.037 -0.807 0.000 0.742 44 A CB -0.131 18.614 19.000 -0.424 0.000 0.790 44 A HN 0.202 nan 8.150 nan 0.000 0.472 45 K N -0.817 119.476 120.400 -0.178 0.000 2.172 45 K HA 0.062 4.382 4.320 0.000 0.000 0.203 45 K C 0.888 177.458 176.600 -0.049 0.000 1.040 45 K CA 0.867 57.123 56.287 -0.053 0.000 0.974 45 K CB -0.490 32.059 32.500 0.081 0.000 0.857 45 K HN 0.535 nan 8.250 nan 0.000 0.464 46 H N -0.648 118.339 119.070 -0.138 0.000 2.572 46 H HA 0.087 4.643 4.556 0.000 0.000 0.278 46 H C 0.931 176.211 175.328 -0.080 0.000 1.050 46 H CA 0.062 56.057 56.048 -0.087 0.000 1.168 46 H CB -0.313 29.412 29.762 -0.063 0.000 1.316 46 H HN 0.140 nan 8.280 nan 0.000 0.610 47 C N -1.661 117.614 119.300 -0.041 0.000 4.111 47 C HA 0.439 4.899 4.460 0.000 0.000 0.443 47 C C 1.150 176.147 174.990 0.011 0.000 1.586 47 C CA 0.220 59.236 59.018 -0.003 0.000 2.085 47 C CB -0.023 27.731 27.740 0.022 0.000 3.126 47 C HN 0.747 nan 8.230 nan 0.000 0.684 48 G N 2.492 111.227 108.800 -0.108 0.000 2.502 48 G HA2 -0.088 3.872 3.960 0.000 0.000 0.273 48 G HA3 -0.088 3.872 3.960 0.000 0.000 0.273 48 G C -0.633 174.340 174.900 0.122 0.000 1.021 48 G CA 0.619 45.704 45.100 -0.024 0.000 1.333 48 G HN 1.273 nan 8.290 nan 0.000 0.508 49 F N -1.619 118.371 119.950 0.067 0.000 2.769 49 F HA 0.805 5.332 4.527 0.000 0.000 0.313 49 F C -0.913 174.970 175.800 0.138 0.000 1.146 49 F CA -2.316 55.732 58.000 0.080 0.000 0.934 49 F CB 0.518 39.558 39.000 0.067 0.000 1.283 49 F HN 0.149 nan 8.300 nan 0.000 0.443 50 K N 1.599 122.291 120.400 0.487 0.000 2.098 50 K HA 0.690 5.010 4.320 0.000 0.000 0.261 50 K C -1.261 175.638 176.600 0.498 0.000 0.987 50 K CA -0.415 56.076 56.287 0.339 0.000 0.916 50 K CB 1.025 33.600 32.500 0.124 0.000 1.039 50 K HN 0.759 nan 8.250 nan 0.000 0.455 51 Y N -1.995 118.446 120.300 0.236 0.000 2.655 51 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 51 Y C -1.126 174.839 175.900 0.108 0.000 1.154 51 Y CA -1.325 56.887 58.100 0.187 0.000 1.055 51 Y CB 1.474 40.114 38.460 0.300 0.000 1.295 51 Y HN 0.367 nan 8.280 nan 0.000 0.465 52 K N 1.830 122.351 120.400 0.201 0.000 2.443 52 K HA 0.569 4.889 4.320 0.000 0.000 0.252 52 K C -2.078 174.647 176.600 0.208 0.000 0.933 52 K CA -0.832 55.521 56.287 0.111 0.000 0.792 52 K CB 1.469 34.004 32.500 0.059 0.000 1.185 52 K HN 0.704 nan 8.250 nan 0.000 0.425 53 L N 3.590 124.943 121.223 0.218 0.000 2.281 53 L HA 0.343 4.683 4.340 0.000 0.000 0.285 53 L C -0.150 176.765 176.870 0.075 0.000 1.074 53 L CA 0.197 55.127 54.840 0.150 0.000 0.817 53 L CB 1.067 43.231 42.059 0.175 0.000 1.168 53 L HN 0.757 nan 8.230 nan 0.000 0.434 54 T N 2.204 116.750 114.554 -0.013 0.000 2.840 54 T HA 0.564 4.914 4.350 0.000 0.000 0.287 54 T C -0.141 174.501 174.700 -0.097 0.000 0.991 54 T CA -0.802 61.287 62.100 -0.018 0.000 0.964 54 T CB 1.087 69.960 68.868 0.007 0.000 0.954 54 T HN 0.149 nan 8.240 nan 0.000 0.438 55 I N 3.660 124.166 120.570 -0.107 0.000 2.517 55 I HA 0.094 4.264 4.170 0.000 0.000 0.285 55 I C 1.255 177.327 176.117 -0.075 0.000 1.106 55 I CA -0.702 60.519 61.300 -0.132 0.000 1.402 55 I CB 0.726 38.670 38.000 -0.094 0.000 1.399 55 I HN 0.629 nan 8.210 nan 0.000 0.535 56 V N 8.023 127.879 119.914 -0.097 0.000 2.790 56 V HA -0.051 4.069 4.120 0.000 0.000 0.304 56 V C 1.678 177.750 176.094 -0.038 0.000 1.142 56 V CA 1.129 63.388 62.300 -0.068 0.000 1.282 56 V CB 1.016 32.780 31.823 -0.099 0.000 0.877 56 V HN 1.047 nan 8.190 nan 0.000 0.504 57 G N 4.857 113.650 108.800 -0.012 0.000 2.514 57 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 57 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 57 G C 0.871 175.774 174.900 0.006 0.000 1.198 57 G CA 0.926 46.028 45.100 0.004 0.000 0.780 57 G HN 1.024 nan 8.290 nan 0.000 0.565 58 D N -0.110 120.297 120.400 0.011 0.000 2.336 58 D HA 0.214 4.854 4.640 0.000 0.000 0.229 58 D C 1.714 178.018 176.300 0.008 0.000 1.061 58 D CA 0.601 54.611 54.000 0.017 0.000 0.875 58 D CB -0.773 40.046 40.800 0.032 0.000 0.904 58 D HN 0.584 nan 8.370 nan 0.000 0.525 59 G N 0.159 108.948 108.800 -0.018 0.000 2.203 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 59 G C 0.104 174.976 174.900 -0.048 0.000 1.012 59 G CA 0.622 45.697 45.100 -0.040 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.741 118.638 120.400 -0.035 0.000 2.238 60 K HA 0.611 4.931 4.320 0.000 0.000 0.239 60 K C 0.636 177.203 176.600 -0.054 0.000 0.987 60 K CA -1.060 55.238 56.287 0.019 0.000 0.857 60 K CB 1.125 33.678 32.500 0.088 0.000 1.154 60 K HN -0.008 nan 8.250 nan 0.000 0.439 61 Y N 0.424 120.756 120.300 0.054 0.000 2.153 61 Y HA 0.092 4.642 4.550 0.000 0.000 0.289 61 Y C 1.155 177.109 175.900 0.091 0.000 1.119 61 Y CA 1.137 59.270 58.100 0.055 0.000 1.116 61 Y CB 0.408 38.900 38.460 0.054 0.000 1.004 61 Y HN 0.786 nan 8.280 nan 0.000 0.501 62 G N -0.905 108.075 108.800 0.300 0.000 2.088 62 G HA2 0.515 4.475 3.960 0.000 0.000 0.222 62 G HA3 0.515 4.475 3.960 0.000 0.000 0.222 62 G C -1.783 173.326 174.900 0.349 0.000 1.690 62 G CA -0.375 44.904 45.100 0.299 0.000 0.923 62 G HN 0.451 nan 8.290 nan 0.000 0.730 63 A N 2.108 125.110 122.820 0.305 0.000 2.609 63 A HA 0.933 5.253 4.320 0.000 0.000 0.291 63 A C -0.390 177.056 177.584 -0.229 0.000 1.096 63 A CA -0.810 51.297 52.037 0.116 0.000 0.684 63 A CB 1.763 20.776 19.000 0.022 0.000 1.282 63 A HN 1.192 nan 8.150 nan 0.000 0.412 64 R N 1.504 121.540 120.500 -0.774 0.000 2.215 64 R HA 0.225 4.565 4.340 0.000 0.000 0.336 64 R C -1.043 174.965 176.300 -0.486 0.000 0.996 64 R CA -0.443 54.999 56.100 -1.096 0.000 0.847 64 R CB 0.590 29.864 30.300 -1.708 0.000 1.127 64 R HN 0.803 nan 8.270 nan 0.000 0.465 65 D N 4.009 124.221 120.400 -0.312 0.000 2.412 65 D HA -0.023 4.617 4.640 0.000 0.000 0.257 65 D C 0.834 177.039 176.300 -0.159 0.000 1.217 65 D CA 0.274 54.171 54.000 -0.171 0.000 0.897 65 D CB 1.400 42.139 40.800 -0.102 0.000 1.132 65 D HN 0.712 nan 8.370 nan 0.000 0.493 66 A N 4.719 127.466 122.820 -0.122 0.000 2.024 66 A HA -0.209 4.112 4.320 0.000 0.000 0.220 66 A C 1.612 179.158 177.584 -0.062 0.000 1.164 66 A CA 1.358 53.341 52.037 -0.089 0.000 0.643 66 A CB 0.032 18.997 19.000 -0.057 0.000 0.806 66 A HN 0.616 nan 8.150 nan 0.000 0.451 67 D N -1.571 118.796 120.400 -0.053 0.000 2.214 67 D HA -0.036 4.604 4.640 0.000 0.000 0.217 67 D C 1.858 178.134 176.300 -0.040 0.000 0.973 67 D CA 1.713 55.690 54.000 -0.038 0.000 0.880 67 D CB -0.837 39.945 40.800 -0.029 0.000 1.031 67 D HN 0.280 nan 8.370 nan 0.000 0.468 68 T N -0.079 114.447 114.554 -0.047 0.000 3.023 68 T HA -0.045 4.305 4.350 0.000 0.000 0.266 68 T C 0.740 175.410 174.700 -0.050 0.000 1.093 68 T CA 0.503 62.577 62.100 -0.045 0.000 1.129 68 T CB 0.096 68.938 68.868 -0.043 0.000 0.899 68 T HN 0.152 nan 8.240 nan 0.000 0.491 69 K N -0.281 120.072 120.400 -0.079 0.000 3.426 69 K HA -0.163 4.157 4.320 0.000 0.000 0.315 69 K C -0.230 176.322 176.600 -0.080 0.000 1.293 69 K CA 0.521 56.750 56.287 -0.097 0.000 0.955 69 K CB -1.630 30.846 32.500 -0.039 0.000 1.238 69 K HN 0.429 nan 8.250 nan 0.000 0.441 70 I N 0.571 121.111 120.570 -0.049 0.000 2.440 70 I HA 0.142 4.312 4.170 0.000 0.000 0.294 70 I C 0.600 176.767 176.117 0.083 0.000 0.995 70 I CA -0.604 60.743 61.300 0.079 0.000 1.306 70 I CB 0.493 38.494 38.000 0.002 0.000 1.407 70 I HN -0.020 nan 8.210 nan 0.000 0.501 71 W N 5.417 126.909 121.300 0.320 0.000 2.261 71 W HA 0.207 4.867 4.660 0.000 0.000 0.323 71 W C 0.368 177.022 176.519 0.225 0.000 1.243 71 W CA 0.013 57.476 57.345 0.197 0.000 1.210 71 W CB 0.521 30.017 29.460 0.061 0.000 1.149 71 W HN 0.523 nan 8.180 nan 0.000 0.562 72 N N 1.117 120.025 118.700 0.346 0.000 2.815 72 N HA 0.800 5.540 4.740 0.000 0.000 0.315 72 N C 0.408 176.045 175.510 0.211 0.000 1.320 72 N CA -0.065 53.126 53.050 0.234 0.000 0.846 72 N CB 0.394 38.962 38.487 0.135 0.000 1.344 72 N HN 0.720 nan 8.380 nan 0.000 0.593 73 G N -0.806 108.074 108.800 0.134 0.000 2.641 73 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 73 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 73 G C 0.657 175.592 174.900 0.058 0.000 1.315 73 G CA 0.430 45.582 45.100 0.087 0.000 0.907 73 G HN 0.702 nan 8.290 nan 0.000 0.572 74 M N -0.653 118.953 119.600 0.010 0.000 2.108 74 M HA -0.153 4.327 4.480 0.000 0.000 0.261 74 M C 2.801 179.083 176.300 -0.031 0.000 1.066 74 M CA 2.275 57.561 55.300 -0.025 0.000 1.107 74 M CB -0.769 31.802 32.600 -0.049 0.000 1.356 74 M HN 0.417 nan 8.290 nan 0.000 0.406 75 V N 0.532 120.446 119.914 0.001 0.000 2.219 75 V HA -0.248 3.873 4.120 0.000 0.000 0.248 75 V C 2.622 178.628 176.094 -0.146 0.000 1.053 75 V CA 2.383 64.620 62.300 -0.105 0.000 1.009 75 V CB -1.785 30.009 31.823 -0.050 0.000 0.636 75 V HN 0.646 nan 8.190 nan 0.000 0.445 76 G N -0.990 107.831 108.800 0.036 0.000 2.475 76 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 76 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 76 G C 1.487 176.384 174.900 -0.004 0.000 1.125 76 G CA 1.201 46.340 45.100 0.065 0.000 0.755 76 G HN 0.564 nan 8.290 nan 0.000 0.565 77 E N -0.322 119.881 120.200 0.005 0.000 2.204 77 E HA 0.041 4.391 4.350 0.000 0.000 0.194 77 E C 2.515 179.071 176.600 -0.074 0.000 0.989 77 E CA 0.489 56.890 56.400 0.001 0.000 0.824 77 E CB -0.121 29.570 29.700 -0.014 0.000 0.756 77 E HN 0.505 nan 8.360 nan 0.000 0.477 78 L N -1.044 120.082 121.223 -0.161 0.000 2.168 78 L HA -0.040 4.300 4.340 0.000 0.000 0.203 78 L C 2.207 178.910 176.870 -0.280 0.000 1.078 78 L CA 0.323 55.039 54.840 -0.208 0.000 0.780 78 L CB -0.241 41.669 42.059 -0.248 0.000 0.939 78 L HN 0.042 nan 8.230 nan 0.000 0.451 79 V N -0.791 118.850 119.914 -0.455 0.000 2.343 79 V HA -0.281 3.839 4.120 0.000 0.000 0.247 79 V C 1.510 177.296 176.094 -0.513 0.000 1.051 79 V CA 1.682 63.610 62.300 -0.621 0.000 1.036 79 V CB -0.675 30.538 31.823 -1.016 0.000 0.654 79 V HN 0.370 nan 8.190 nan 0.000 0.451 80 Y N 0.544 120.829 120.300 -0.025 0.000 2.583 80 Y HA 0.530 5.080 4.550 0.000 0.000 0.294 80 Y C 1.681 177.569 175.900 -0.020 0.000 1.170 80 Y CA -0.633 57.462 58.100 -0.008 0.000 1.265 80 Y CB -0.673 37.797 38.460 0.017 0.000 1.119 80 Y HN 0.276 nan 8.280 nan 0.000 0.522 81 G N 1.089 109.897 108.800 0.014 0.000 2.366 81 G HA2 -0.357 3.603 3.960 0.000 0.000 0.299 81 G HA3 -0.357 3.603 3.960 0.000 0.000 0.299 81 G C 1.050 175.957 174.900 0.012 0.000 1.020 81 G CA 0.661 45.759 45.100 -0.003 0.000 1.026 81 G HN 0.518 nan 8.290 nan 0.000 0.512 82 K N -0.712 119.697 120.400 0.015 0.000 2.354 82 K HA 0.486 4.806 4.320 0.000 0.000 0.194 82 K C 1.134 177.727 176.600 -0.011 0.000 1.045 82 K CA 0.920 57.217 56.287 0.016 0.000 1.026 82 K CB 0.664 33.188 32.500 0.040 0.000 0.866 82 K HN 0.671 nan 8.250 nan 0.000 0.530 83 A N 0.656 123.455 122.820 -0.035 0.000 2.475 83 A HA 0.321 4.641 4.320 0.000 0.000 0.301 83 A C -0.657 176.880 177.584 -0.079 0.000 1.059 83 A CA -0.702 51.304 52.037 -0.052 0.000 0.710 83 A CB 1.274 20.240 19.000 -0.056 0.000 1.288 83 A HN -0.033 nan 8.150 nan 0.000 0.408 84 D N 0.237 120.582 120.400 -0.092 0.000 2.327 84 D HA 0.185 4.825 4.640 0.000 0.000 0.205 84 D C 0.073 176.291 176.300 -0.138 0.000 0.989 84 D CA 1.146 55.072 54.000 -0.124 0.000 0.873 84 D CB 0.726 41.432 40.800 -0.156 0.000 0.955 84 D HN 0.485 nan 8.370 nan 0.000 0.515 85 I N -0.183 120.316 120.570 -0.119 0.000 2.842 85 I HA 0.403 4.573 4.170 0.000 0.000 0.297 85 I C -1.974 174.092 176.117 -0.085 0.000 1.380 85 I CA -0.817 60.418 61.300 -0.107 0.000 1.018 85 I CB 2.203 40.142 38.000 -0.101 0.000 1.311 85 I HN -0.230 nan 8.210 nan 0.000 0.439 86 A N 7.871 130.643 122.820 -0.078 0.000 2.287 86 A HA 0.781 5.101 4.320 0.000 0.000 0.317 86 A C -0.994 176.573 177.584 -0.029 0.000 1.220 86 A CA -0.398 51.605 52.037 -0.057 0.000 0.835 86 A CB 0.526 19.493 19.000 -0.054 0.000 1.180 86 A HN 0.558 nan 8.150 nan 0.000 0.500 87 I N 2.613 123.152 120.570 -0.050 0.000 2.495 87 I HA 0.597 4.767 4.170 0.000 0.000 0.277 87 I C 0.168 176.252 176.117 -0.055 0.000 1.045 87 I CA 0.099 61.357 61.300 -0.069 0.000 1.135 87 I CB 1.138 39.066 38.000 -0.121 0.000 1.241 87 I HN 0.802 nan 8.210 nan 0.000 0.469 88 A N 7.231 130.052 122.820 0.002 0.000 2.515 88 A HA 0.664 4.984 4.320 0.000 0.000 0.292 88 A C -2.843 174.697 177.584 -0.073 0.000 1.065 88 A CA -0.892 51.120 52.037 -0.042 0.000 0.641 88 A CB 1.238 20.176 19.000 -0.104 0.000 1.306 88 A HN 0.319 nan 8.150 nan 0.000 0.441 89 P HA 0.265 nan 4.420 nan 0.000 0.235 89 P C -0.757 176.143 177.300 -0.667 0.000 1.765 89 P CA 0.234 62.551 63.100 -1.305 0.000 1.034 89 P CB -0.409 30.024 31.700 -2.112 0.000 1.984 90 L N 2.352 123.518 121.223 -0.094 0.000 2.260 90 L HA 0.322 4.662 4.340 0.000 0.000 0.289 90 L C 0.182 177.176 176.870 0.205 0.000 1.057 90 L CA 0.103 55.059 54.840 0.193 0.000 0.811 90 L CB 0.689 42.936 42.059 0.313 0.000 1.184 90 L HN -0.017 nan 8.230 nan 0.000 0.429 91 T N 6.069 120.715 114.554 0.153 0.000 2.926 91 T HA 0.309 4.659 4.350 0.000 0.000 0.307 91 T C 0.396 174.916 174.700 -0.300 0.000 1.059 91 T CA 0.207 62.309 62.100 0.005 0.000 1.122 91 T CB 0.178 69.010 68.868 -0.060 0.000 0.972 91 T HN 0.421 nan 8.240 nan 0.000 0.545 92 I N 3.725 123.975 120.570 -0.532 0.000 2.325 92 I HA 0.312 4.482 4.170 0.000 0.000 0.291 92 I C 0.729 176.583 176.117 -0.438 0.000 1.019 92 I CA -0.393 60.346 61.300 -0.934 0.000 1.302 92 I CB 0.714 38.228 38.000 -0.810 0.000 1.401 92 I HN 0.680 nan 8.210 nan 0.000 0.485 93 T N 2.789 117.179 114.554 -0.273 0.000 2.912 93 T HA 0.377 4.727 4.350 0.000 0.000 0.299 93 T C 0.741 175.454 174.700 0.022 0.000 1.052 93 T CA -0.842 61.214 62.100 -0.075 0.000 0.996 93 T CB 1.933 70.800 68.868 -0.003 0.000 1.070 93 T HN 0.207 nan 8.240 nan 0.000 0.465 94 L N 2.794 124.026 121.223 0.015 0.000 2.051 94 L HA -0.137 4.203 4.340 0.000 0.000 0.214 94 L C 3.085 180.002 176.870 0.077 0.000 1.076 94 L CA 2.295 57.159 54.840 0.041 0.000 0.758 94 L CB -1.223 40.849 42.059 0.022 0.000 0.890 94 L HN 0.866 nan 8.230 nan 0.000 0.433 95 V N -2.914 117.059 119.914 0.099 0.000 2.358 95 V HA -0.218 3.902 4.120 0.000 0.000 0.246 95 V C 2.539 178.742 176.094 0.182 0.000 1.047 95 V CA 1.395 63.789 62.300 0.156 0.000 1.035 95 V CB -0.737 31.200 31.823 0.191 0.000 0.658 95 V HN 0.359 nan 8.190 nan 0.000 0.452 96 R N 0.237 120.843 120.500 0.177 0.000 2.092 96 R HA -0.051 4.289 4.340 0.000 0.000 0.231 96 R C 2.388 178.713 176.300 0.042 0.000 1.119 96 R CA 1.517 57.663 56.100 0.076 0.000 0.970 96 R CB -0.365 30.097 30.300 0.269 0.000 0.864 96 R HN 0.619 nan 8.270 nan 0.000 0.440 97 E N 0.632 120.944 120.200 0.188 0.000 2.510 97 E HA -0.175 4.175 4.350 0.000 0.000 0.202 97 E C 0.953 177.561 176.600 0.014 0.000 1.072 97 E CA 0.716 57.208 56.400 0.154 0.000 0.883 97 E CB 0.186 29.995 29.700 0.181 0.000 0.818 97 E HN 0.380 nan 8.360 nan 0.000 0.548 98 E N -0.923 119.267 120.200 -0.016 0.000 2.400 98 E HA -0.068 4.282 4.350 0.000 0.000 0.195 98 E C 1.727 178.262 176.600 -0.108 0.000 1.012 98 E CA 0.713 57.097 56.400 -0.027 0.000 0.875 98 E CB 0.786 30.509 29.700 0.038 0.000 0.859 98 E HN 0.230 nan 8.360 nan 0.000 0.498 99 V N -1.436 118.327 119.914 -0.251 0.000 3.612 99 V HA 0.299 4.419 4.120 0.000 0.000 0.268 99 V C 0.699 176.553 176.094 -0.399 0.000 1.365 99 V CA -0.276 61.797 62.300 -0.377 0.000 1.044 99 V CB -0.158 31.221 31.823 -0.741 0.000 0.820 99 V HN 0.101 nan 8.190 nan 0.000 0.444 100 I N -2.723 117.606 120.570 -0.402 0.000 3.191 100 I HA 0.708 4.878 4.170 0.000 0.000 0.313 100 I C -1.729 174.146 176.117 -0.403 0.000 1.193 100 I CA -0.848 60.193 61.300 -0.431 0.000 0.968 100 I CB 2.305 39.959 38.000 -0.576 0.000 1.262 100 I HN -0.174 nan 8.210 nan 0.000 0.456 101 D N 2.119 122.291 120.400 -0.380 0.000 2.168 101 D HA 0.519 5.159 4.640 0.000 0.000 0.246 101 D C -1.309 174.787 176.300 -0.341 0.000 1.050 101 D CA 0.184 54.031 54.000 -0.256 0.000 0.857 101 D CB 2.157 42.876 40.800 -0.134 0.000 1.169 101 D HN 0.259 nan 8.370 nan 0.000 0.453 102 F N 0.585 120.523 119.950 -0.021 0.000 2.508 102 F HA 0.202 4.729 4.527 0.000 0.000 0.325 102 F C 1.368 177.184 175.800 0.026 0.000 1.090 102 F CA -0.740 57.266 58.000 0.009 0.000 0.945 102 F CB 1.628 40.636 39.000 0.012 0.000 1.156 102 F HN 0.199 nan 8.300 nan 0.000 0.463 103 S N 1.638 117.501 115.700 0.273 0.000 2.502 103 S HA 0.393 4.863 4.470 0.000 0.000 0.251 103 S C -0.094 174.608 174.600 0.170 0.000 1.254 103 S CA -0.501 57.808 58.200 0.181 0.000 0.989 103 S CB 0.413 63.720 63.200 0.178 0.000 1.015 103 S HN 0.463 nan 8.310 nan 0.000 0.529 104 K N 1.687 122.168 120.400 0.134 0.000 2.098 104 K HA 0.546 4.866 4.320 0.000 0.000 0.261 104 K C -2.810 173.855 176.600 0.109 0.000 0.987 104 K CA -2.297 54.044 56.287 0.091 0.000 0.916 104 K CB 0.468 33.010 32.500 0.070 0.000 1.039 104 K HN 0.354 nan 8.250 nan 0.000 0.455 105 P HA -0.081 nan 4.420 nan 0.000 0.261 105 P C -0.400 176.938 177.300 0.063 0.000 1.173 105 P CA 0.457 63.536 63.100 -0.036 0.000 0.760 105 P CB 0.069 31.695 31.700 -0.123 0.000 0.783 106 F N 1.802 121.800 119.950 0.080 0.000 2.721 106 F HA 0.519 5.046 4.527 0.000 0.000 0.301 106 F C 0.369 176.247 175.800 0.130 0.000 1.096 106 F CA -0.256 57.816 58.000 0.120 0.000 1.308 106 F CB 0.279 39.386 39.000 0.178 0.000 1.086 106 F HN 0.130 nan 8.300 nan 0.000 0.587 107 M N 0.708 120.063 119.600 -0.408 0.000 2.333 107 M HA 0.378 4.858 4.480 0.000 0.000 0.286 107 M C -1.582 174.454 176.300 -0.440 0.000 1.113 107 M CA -0.211 54.893 55.300 -0.328 0.000 0.959 107 M CB 1.950 34.380 32.600 -0.284 0.000 1.776 107 M HN -0.097 nan 8.290 nan 0.000 0.492 108 S N 5.016 120.516 115.700 -0.333 0.000 2.585 108 S HA 0.871 5.341 4.470 0.000 0.000 0.277 108 S C -0.857 173.501 174.600 -0.403 0.000 1.241 108 S CA -0.738 57.245 58.200 -0.362 0.000 1.041 108 S CB 1.246 64.301 63.200 -0.242 0.000 0.987 108 S HN 0.565 nan 8.310 nan 0.000 0.512 109 L N -0.435 120.519 121.223 -0.449 0.000 2.801 109 L HA 1.036 5.376 4.340 0.000 0.000 0.264 109 L C -0.442 176.222 176.870 -0.343 0.000 1.086 109 L CA -0.761 53.845 54.840 -0.390 0.000 0.920 109 L CB 0.946 42.702 42.059 -0.506 0.000 1.529 109 L HN 0.771 nan 8.230 nan 0.000 0.399 110 G N -0.160 108.470 108.800 -0.284 0.000 2.677 110 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 110 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 110 G C -1.386 173.346 174.900 -0.280 0.000 1.435 110 G CA -0.822 44.102 45.100 -0.294 0.000 0.826 110 G HN 0.651 nan 8.290 nan 0.000 0.491 111 I N 1.916 122.264 120.570 -0.370 0.000 2.533 111 I HA 0.294 4.464 4.170 0.000 0.000 0.284 111 I C 0.826 176.803 176.117 -0.234 0.000 1.109 111 I CA 0.205 61.300 61.300 -0.343 0.000 1.412 111 I CB 0.981 38.651 38.000 -0.550 0.000 1.396 111 I HN 0.546 nan 8.210 nan 0.000 0.543 112 S N 6.611 122.217 115.700 -0.157 0.000 2.671 112 S HA 0.721 5.192 4.470 0.000 0.000 0.299 112 S C -0.689 173.862 174.600 -0.081 0.000 1.116 112 S CA -0.955 57.185 58.200 -0.100 0.000 0.912 112 S CB 2.044 65.205 63.200 -0.064 0.000 1.130 112 S HN 0.411 nan 8.310 nan 0.000 0.501 113 I N 1.673 122.212 120.570 -0.052 0.000 2.354 113 I HA 0.396 4.566 4.170 0.000 0.000 0.292 113 I C -0.290 175.820 176.117 -0.012 0.000 0.989 113 I CA -0.450 60.824 61.300 -0.043 0.000 1.188 113 I CB 1.657 39.630 38.000 -0.045 0.000 1.342 113 I HN 0.603 nan 8.210 nan 0.000 0.457 114 M N 8.700 128.307 119.600 0.012 0.000 2.294 114 M HA 0.651 5.131 4.480 0.000 0.000 0.335 114 M C -1.268 175.067 176.300 0.058 0.000 1.079 114 M CA -0.532 54.805 55.300 0.062 0.000 0.982 114 M CB 1.532 34.215 32.600 0.139 0.000 1.651 114 M HN 0.620 nan 8.290 nan 0.000 0.437 115 I N 0.872 121.471 120.570 0.049 0.000 2.969 115 I HA 0.633 4.803 4.170 0.000 0.000 0.307 115 I C -1.146 175.004 176.117 0.054 0.000 1.149 115 I CA -1.227 60.099 61.300 0.042 0.000 1.008 115 I CB 1.953 39.963 38.000 0.018 0.000 1.232 115 I HN 0.610 nan 8.210 nan 0.000 0.435 116 K N 2.860 123.295 120.400 0.058 0.000 2.355 116 K HA 0.222 4.542 4.320 0.000 0.000 0.270 116 K C -0.458 176.164 176.600 0.038 0.000 1.003 116 K CA 0.035 56.354 56.287 0.054 0.000 0.957 116 K CB 0.657 33.191 32.500 0.058 0.000 0.939 116 K HN 0.582 nan 8.250 nan 0.000 0.482 117 K N 2.072 122.491 120.400 0.032 0.000 2.451 117 K HA 0.126 4.446 4.320 0.000 0.000 0.280 117 K C 0.673 177.285 176.600 0.020 0.000 1.020 117 K CA 0.960 57.261 56.287 0.023 0.000 1.008 117 K CB 0.362 32.873 32.500 0.019 0.000 0.917 117 K HN 0.912 nan 8.250 nan 0.000 0.478 118 G N 2.207 111.016 108.800 0.016 0.000 2.238 118 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 118 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 118 G C 0.256 175.164 174.900 0.014 0.000 0.996 118 G CA -0.175 44.933 45.100 0.014 0.000 0.632 118 G HN 0.583 nan 8.290 nan 0.000 0.503 119 T N 3.792 118.356 114.554 0.017 0.000 2.946 119 T HA 0.423 4.773 4.350 0.000 0.000 0.311 119 T C -1.543 173.162 174.700 0.007 0.000 1.063 119 T CA 0.600 62.709 62.100 0.015 0.000 1.139 119 T CB 1.452 70.331 68.868 0.018 0.000 0.994 119 T HN 0.284 nan 8.240 nan 0.000 0.547 120 P HA 0.490 nan 4.420 nan 0.000 0.214 120 P C -0.837 176.458 177.300 -0.009 0.000 1.826 120 P CA -0.009 63.091 63.100 -0.001 0.000 0.977 120 P CB -0.356 31.344 31.700 0.000 0.000 1.930 121 I N 0.190 120.753 120.570 -0.012 0.000 2.692 121 I HA 0.201 4.371 4.170 0.000 0.000 0.293 121 I C 0.704 176.809 176.117 -0.021 0.000 1.200 121 I CA -0.314 60.972 61.300 -0.024 0.000 1.036 121 I CB 3.405 41.382 38.000 -0.039 0.000 1.258 121 I HN -0.040 nan 8.210 nan 0.000 0.421 122 E N 3.257 123.444 120.200 -0.021 0.000 2.676 122 E HA 0.231 4.581 4.350 0.000 0.000 0.222 122 E C -0.539 176.053 176.600 -0.014 0.000 0.968 122 E CA 0.074 56.465 56.400 -0.015 0.000 1.090 122 E CB 0.778 30.472 29.700 -0.010 0.000 1.066 122 E HN 0.642 nan 8.360 nan 0.000 0.496 123 S N -2.156 113.532 115.700 -0.020 0.000 2.615 123 S HA 0.524 4.994 4.470 0.000 0.000 0.268 123 S C 0.557 175.148 174.600 -0.015 0.000 1.146 123 S CA -0.295 57.901 58.200 -0.006 0.000 0.818 123 S CB 0.823 64.025 63.200 0.003 0.000 1.111 123 S HN -0.018 nan 8.310 nan 0.000 0.465 124 A N 0.573 123.415 122.820 0.036 0.000 1.968 124 A HA 0.051 4.371 4.320 0.000 0.000 0.217 124 A C 1.911 179.514 177.584 0.032 0.000 1.169 124 A CA 1.623 53.695 52.037 0.059 0.000 0.638 124 A CB -1.058 18.111 19.000 0.282 0.000 0.812 124 A HN 0.929 nan 8.150 nan 0.000 0.446 125 E N 0.135 120.357 120.200 0.036 0.000 2.058 125 E HA -0.266 4.084 4.350 0.000 0.000 0.194 125 E C 1.198 177.783 176.600 -0.024 0.000 0.997 125 E CA 1.565 57.968 56.400 0.005 0.000 0.801 125 E CB -0.183 29.513 29.700 -0.007 0.000 0.746 125 E HN 0.523 nan 8.360 nan 0.000 0.450 126 D N 0.519 120.898 120.400 -0.035 0.000 2.149 126 D HA -0.169 4.471 4.640 0.000 0.000 0.198 126 D C 2.089 178.340 176.300 -0.082 0.000 0.990 126 D CA 0.777 54.749 54.000 -0.047 0.000 0.839 126 D CB -0.223 40.553 40.800 -0.042 0.000 0.948 126 D HN 0.270 nan 8.370 nan 0.000 0.460 127 L N 0.797 121.933 121.223 -0.146 0.000 2.109 127 L HA -0.132 4.208 4.340 0.000 0.000 0.207 127 L C 2.491 179.221 176.870 -0.233 0.000 1.086 127 L CA 1.186 55.857 54.840 -0.281 0.000 0.760 127 L CB -0.367 41.336 42.059 -0.593 0.000 0.910 127 L HN 0.077 nan 8.230 nan 0.000 0.437 128 S N -0.659 114.958 115.700 -0.138 0.000 2.423 128 S HA -0.173 4.297 4.470 0.000 0.000 0.231 128 S C 1.814 176.411 174.600 -0.005 0.000 1.014 128 S CA 0.768 58.962 58.200 -0.010 0.000 0.965 128 S CB -0.235 62.999 63.200 0.057 0.000 0.785 128 S HN 0.372 nan 8.310 nan 0.000 0.495 129 K N 0.763 121.147 120.400 -0.027 0.000 2.418 129 K HA 0.075 4.395 4.320 0.000 0.000 0.195 129 K C 0.720 177.304 176.600 -0.027 0.000 1.035 129 K CA 0.466 56.742 56.287 -0.020 0.000 1.003 129 K CB 0.090 32.578 32.500 -0.019 0.000 0.793 129 K HN 0.704 nan 8.250 nan 0.000 0.494 130 Q N -1.957 117.818 119.800 -0.041 0.000 2.633 130 Q HA 0.347 4.687 4.340 0.000 0.000 0.292 130 Q C 0.219 176.175 176.000 -0.074 0.000 1.089 130 Q CA -0.718 55.060 55.803 -0.042 0.000 0.811 130 Q CB 1.161 29.881 28.738 -0.030 0.000 1.472 130 Q HN -0.208 nan 8.270 nan 0.000 0.464 131 T N -1.178 113.339 114.554 -0.062 0.000 3.009 131 T HA 0.112 4.462 4.350 0.000 0.000 0.267 131 T C 0.446 175.126 174.700 -0.034 0.000 0.942 131 T CA 0.430 62.477 62.100 -0.088 0.000 0.883 131 T CB 0.194 69.033 68.868 -0.048 0.000 1.192 131 T HN 0.633 nan 8.240 nan 0.000 0.524 132 E N 1.710 121.903 120.200 -0.012 0.000 2.033 132 E HA -0.056 4.294 4.350 0.000 0.000 0.199 132 E C 0.262 176.879 176.600 0.029 0.000 1.011 132 E CA 0.986 57.391 56.400 0.009 0.000 0.815 132 E CB -0.162 29.543 29.700 0.008 0.000 0.755 132 E HN 0.474 nan 8.360 nan 0.000 0.451 133 I N 1.139 121.730 120.570 0.035 0.000 2.331 133 I HA 0.273 4.443 4.170 0.000 0.000 0.292 133 I C -0.136 176.048 176.117 0.111 0.000 0.998 133 I CA -0.888 60.456 61.300 0.073 0.000 1.267 133 I CB 1.354 39.390 38.000 0.060 0.000 1.386 133 I HN 0.053 nan 8.210 nan 0.000 0.476 134 A N 6.881 129.791 122.820 0.151 0.000 2.302 134 A HA 0.735 5.056 4.320 0.000 0.000 0.285 134 A C -1.014 176.653 177.584 0.138 0.000 1.105 134 A CA -0.148 51.992 52.037 0.172 0.000 0.816 134 A CB 0.506 19.666 19.000 0.265 0.000 1.067 134 A HN 0.690 nan 8.150 nan 0.000 0.489 135 Y N -1.503 118.850 120.300 0.088 0.000 2.571 135 Y HA 0.803 5.354 4.550 0.000 0.000 0.341 135 Y C 0.083 175.980 175.900 -0.005 0.000 1.076 135 Y CA -0.614 57.379 58.100 -0.179 0.000 1.029 135 Y CB 0.880 39.248 38.460 -0.154 0.000 1.308 135 Y HN 1.067 nan 8.280 nan 0.000 0.461 136 G N -0.015 108.834 108.800 0.081 0.000 2.706 136 G HA2 0.673 4.633 3.960 0.000 0.000 0.307 136 G HA3 0.673 4.633 3.960 0.000 0.000 0.307 136 G C -1.208 173.891 174.900 0.332 0.000 1.307 136 G CA -0.373 44.793 45.100 0.109 0.000 0.790 136 G HN 1.287 nan 8.290 nan 0.000 0.503 137 T N -2.881 111.965 114.554 0.487 0.000 2.754 137 T HA 0.607 4.957 4.350 0.000 0.000 0.296 137 T C -1.004 174.080 174.700 0.639 0.000 1.205 137 T CA -0.605 61.792 62.100 0.494 0.000 1.009 137 T CB 1.317 70.401 68.868 0.361 0.000 1.368 137 T HN 1.129 nan 8.240 nan 0.000 0.509 138 L N 1.690 123.190 121.223 0.461 0.000 2.485 138 L HA 0.325 4.666 4.340 0.000 0.000 0.275 138 L C 1.245 178.281 176.870 0.276 0.000 1.207 138 L CA 0.497 55.560 54.840 0.371 0.000 0.855 138 L CB 0.367 42.576 42.059 0.250 0.000 1.114 138 L HN 0.931 nan 8.230 nan 0.000 0.485 139 D N 0.699 121.229 120.400 0.217 0.000 2.269 139 D HA -0.056 4.584 4.640 0.000 0.000 0.208 139 D C 0.465 176.763 176.300 -0.004 0.000 0.963 139 D CA 1.121 55.151 54.000 0.050 0.000 0.864 139 D CB 0.429 41.270 40.800 0.068 0.000 0.936 139 D HN 0.551 nan 8.370 nan 0.000 0.505 140 S N -0.468 115.279 115.700 0.079 0.000 2.668 140 S HA 0.553 5.023 4.470 0.000 0.000 0.244 140 S C 0.067 174.736 174.600 0.115 0.000 1.140 140 S CA -0.416 57.832 58.200 0.080 0.000 1.134 140 S CB 1.145 64.411 63.200 0.110 0.000 0.954 140 S HN 0.300 nan 8.310 nan 0.000 0.490 141 G N 0.899 109.736 108.800 0.062 0.000 3.042 141 G HA2 0.487 4.447 3.960 0.000 0.000 0.278 141 G HA3 0.487 4.447 3.960 0.000 0.000 0.278 141 G C 0.787 175.685 174.900 -0.004 0.000 1.371 141 G CA -0.175 44.927 45.100 0.004 0.000 1.009 141 G HN 0.279 nan 8.290 nan 0.000 0.523 142 S N -1.242 114.428 115.700 -0.049 0.000 2.402 142 S HA -0.104 4.366 4.470 0.000 0.000 0.229 142 S C 2.087 176.682 174.600 -0.009 0.000 1.021 142 S CA 2.080 60.263 58.200 -0.029 0.000 0.974 142 S CB -0.597 62.564 63.200 -0.066 0.000 0.800 142 S HN 0.454 nan 8.310 nan 0.000 0.484 143 T N 2.369 116.911 114.554 -0.019 0.000 2.684 143 T HA -0.108 4.242 4.350 0.000 0.000 0.267 143 T C 1.759 176.605 174.700 0.242 0.000 1.036 143 T CA 1.783 63.913 62.100 0.050 0.000 1.148 143 T CB -0.351 68.540 68.868 0.039 0.000 0.863 143 T HN 0.561 nan 8.240 nan 0.000 0.436 144 K N 0.627 121.142 120.400 0.192 0.000 2.026 144 K HA -0.144 4.176 4.320 0.000 0.000 0.208 144 K C 2.240 178.838 176.600 -0.003 0.000 1.048 144 K CA 1.244 57.644 56.287 0.188 0.000 0.929 144 K CB 0.026 32.559 32.500 0.055 0.000 0.713 144 K HN 0.153 nan 8.250 nan 0.000 0.439 145 E N 0.170 120.345 120.200 -0.040 0.000 2.153 145 E HA -0.191 4.159 4.350 0.000 0.000 0.194 145 E C 1.705 178.230 176.600 -0.126 0.000 0.988 145 E CA 0.781 57.110 56.400 -0.119 0.000 0.811 145 E CB -0.320 29.352 29.700 -0.047 0.000 0.746 145 E HN 0.365 nan 8.360 nan 0.000 0.466 146 F N 0.745 120.572 119.950 -0.205 0.000 2.069 146 F HA -0.225 4.302 4.527 0.000 0.000 0.298 146 F C 1.997 177.578 175.800 -0.364 0.000 1.113 146 F CA 1.348 59.165 58.000 -0.306 0.000 1.214 146 F CB -0.442 38.306 39.000 -0.421 0.000 0.978 146 F HN -0.115 nan 8.300 nan 0.000 0.474 147 F N 0.760 120.578 119.950 -0.219 0.000 2.102 147 F HA -0.090 4.437 4.527 0.000 0.000 0.298 147 F C 2.747 178.149 175.800 -0.663 0.000 1.105 147 F CA 1.837 59.659 58.000 -0.296 0.000 1.239 147 F CB -0.952 38.100 39.000 0.086 0.000 0.991 147 F HN -0.106 nan 8.300 nan 0.000 0.474 148 R N 0.338 120.261 120.500 -0.962 0.000 2.170 148 R HA -0.200 4.140 4.340 0.000 0.000 0.242 148 R C 1.641 177.543 176.300 -0.663 0.000 1.145 148 R CA 1.439 56.626 56.100 -1.523 0.000 0.984 148 R CB -0.076 29.562 30.300 -1.104 0.000 0.869 148 R HN 0.093 nan 8.270 nan 0.000 0.455 149 R N -0.166 120.069 120.500 -0.442 0.000 2.535 149 R HA 0.200 4.540 4.340 0.000 0.000 0.323 149 R C -0.491 175.653 176.300 -0.259 0.000 0.979 149 R CA -0.058 55.882 56.100 -0.266 0.000 1.120 149 R CB 0.192 30.370 30.300 -0.203 0.000 1.306 149 R HN 0.000 nan 8.270 nan 0.000 0.540 150 S N 0.245 115.733 115.700 -0.354 0.000 2.572 150 S HA 0.128 4.598 4.470 0.000 0.000 0.279 150 S C 0.559 175.091 174.600 -0.114 0.000 1.341 150 S CA -0.153 57.848 58.200 -0.333 0.000 1.043 150 S CB 0.615 63.566 63.200 -0.416 0.000 0.887 150 S HN 0.199 nan 8.310 nan 0.000 0.516 151 K N 2.382 122.729 120.400 -0.088 0.000 2.354 151 K HA 0.248 4.568 4.320 0.000 0.000 0.194 151 K C 0.162 176.739 176.600 -0.038 0.000 1.038 151 K CA 0.045 56.308 56.287 -0.040 0.000 1.052 151 K CB 0.048 32.524 32.500 -0.040 0.000 0.861 151 K HN 0.555 nan 8.250 nan 0.000 0.535 152 I N 1.518 122.052 120.570 -0.060 0.000 2.648 152 I HA -0.005 4.165 4.170 0.000 0.000 0.284 152 I C 1.809 177.849 176.117 -0.128 0.000 1.153 152 I CA -0.038 61.173 61.300 -0.148 0.000 1.426 152 I CB 0.323 38.120 38.000 -0.338 0.000 1.381 152 I HN -0.033 nan 8.210 nan 0.000 0.571 153 A N 6.891 129.636 122.820 -0.124 0.000 1.859 153 A HA -0.151 4.169 4.320 0.000 0.000 0.217 153 A C 2.212 179.776 177.584 -0.035 0.000 1.198 153 A CA 2.108 54.111 52.037 -0.058 0.000 0.629 153 A CB -0.880 18.085 19.000 -0.057 0.000 0.830 153 A HN 0.617 nan 8.150 nan 0.000 0.446 154 V N -0.808 119.019 119.914 -0.144 0.000 2.380 154 V HA -0.263 3.857 4.120 0.000 0.000 0.251 154 V C 2.345 178.576 176.094 0.228 0.000 1.063 154 V CA 2.134 64.408 62.300 -0.043 0.000 1.055 154 V CB -1.062 30.668 31.823 -0.155 0.000 0.657 154 V HN 0.547 nan 8.190 nan 0.000 0.455 155 F N 0.106 120.179 119.950 0.205 0.000 2.293 155 F HA 0.009 4.536 4.527 0.000 0.000 0.297 155 F C 2.242 178.274 175.800 0.387 0.000 1.089 155 F CA 0.826 59.043 58.000 0.362 0.000 1.377 155 F CB -0.993 38.070 39.000 0.105 0.000 1.051 155 F HN 0.244 nan 8.300 nan 0.000 0.511 156 D N 0.626 121.254 120.400 0.381 0.000 2.144 156 D HA -0.167 4.473 4.640 0.000 0.000 0.200 156 D C 2.201 178.713 176.300 0.354 0.000 0.978 156 D CA 1.116 55.322 54.000 0.344 0.000 0.833 156 D CB -0.028 40.890 40.800 0.196 0.000 0.961 156 D HN 0.201 nan 8.370 nan 0.000 0.470 157 K N -0.453 120.115 120.400 0.280 0.000 2.002 157 K HA -0.103 4.217 4.320 0.000 0.000 0.209 157 K C 2.373 179.161 176.600 0.314 0.000 1.048 157 K CA 1.133 57.561 56.287 0.234 0.000 0.930 157 K CB -0.093 32.507 32.500 0.167 0.000 0.714 157 K HN 0.117 nan 8.250 nan 0.000 0.438 158 M N -0.297 119.548 119.600 0.408 0.000 2.149 158 M HA -0.227 4.253 4.480 0.000 0.000 0.261 158 M C 2.057 178.627 176.300 0.450 0.000 1.064 158 M CA 1.671 57.262 55.300 0.486 0.000 1.102 158 M CB -0.420 32.445 32.600 0.441 0.000 1.369 158 M HN 0.462 nan 8.290 nan 0.000 0.408 159 W N 0.827 122.297 121.300 0.283 0.000 2.381 159 W HA -0.170 4.490 4.660 0.000 0.000 0.301 159 W C 1.688 178.304 176.519 0.161 0.000 1.205 159 W CA 1.537 59.016 57.345 0.223 0.000 1.285 159 W CB -0.300 29.333 29.460 0.288 0.000 1.133 159 W HN 0.122 nan 8.180 nan 0.000 0.521 160 T N 0.678 115.215 114.554 -0.029 0.000 2.720 160 T HA -0.321 4.029 4.350 0.000 0.000 0.268 160 T C 1.326 175.904 174.700 -0.203 0.000 1.037 160 T CA 2.133 64.111 62.100 -0.203 0.000 1.144 160 T CB -0.876 67.992 68.868 0.000 0.000 0.864 160 T HN 0.405 nan 8.240 nan 0.000 0.444 161 Y N 1.538 121.748 120.300 -0.149 0.000 2.109 161 Y HA -0.087 4.463 4.550 0.000 0.000 0.285 161 Y C 2.301 178.021 175.900 -0.300 0.000 1.131 161 Y CA 1.289 59.280 58.100 -0.181 0.000 1.121 161 Y CB -0.572 37.816 38.460 -0.119 0.000 0.987 161 Y HN 0.097 nan 8.280 nan 0.000 0.495 162 M N 0.905 120.078 119.600 -0.713 0.000 2.080 162 M HA -0.251 4.229 4.480 0.000 0.000 0.260 162 M C 2.429 178.331 176.300 -0.664 0.000 1.068 162 M CA 2.508 57.287 55.300 -0.870 0.000 1.109 162 M CB -0.512 31.865 32.600 -0.372 0.000 1.342 162 M HN 0.387 nan 8.290 nan 0.000 0.405 163 R N 0.272 120.354 120.500 -0.696 0.000 2.091 163 R HA -0.129 4.211 4.340 0.000 0.000 0.238 163 R C 1.987 178.075 176.300 -0.353 0.000 1.136 163 R CA 2.072 57.801 56.100 -0.617 0.000 0.959 163 R CB -0.991 28.553 30.300 -1.260 0.000 0.856 163 R HN 0.441 nan 8.270 nan 0.000 0.437 164 S N 0.440 115.899 115.700 -0.402 0.000 2.524 164 S HA 0.297 4.767 4.470 0.000 0.000 0.216 164 S C 1.045 175.473 174.600 -0.287 0.000 0.987 164 S CA -0.163 57.873 58.200 -0.273 0.000 0.909 164 S CB 0.143 63.215 63.200 -0.213 0.000 0.781 164 S HN 0.535 nan 8.310 nan 0.000 0.521 165 A N 1.451 123.989 122.820 -0.470 0.000 2.547 165 A HA 0.386 4.706 4.320 0.000 0.000 0.233 165 A C 0.277 177.704 177.584 -0.261 0.000 1.067 165 A CA 0.164 51.924 52.037 -0.461 0.000 0.763 165 A CB -0.031 18.496 19.000 -0.789 0.000 1.007 165 A HN 0.641 nan 8.150 nan 0.000 0.506 166 E N 1.882 121.977 120.200 -0.177 0.000 2.343 166 E HA 0.400 4.750 4.350 0.000 0.000 0.288 166 E C -2.538 174.013 176.600 -0.081 0.000 0.907 166 E CA -1.311 55.023 56.400 -0.110 0.000 0.792 166 E CB 1.124 30.774 29.700 -0.082 0.000 1.275 166 E HN 0.766 nan 8.360 nan 0.000 0.402 167 P HA 0.070 nan 4.420 nan 0.000 0.271 167 P C -0.280 176.955 177.300 -0.109 0.000 1.233 167 P CA -0.415 62.641 63.100 -0.074 0.000 0.789 167 P CB 0.739 32.402 31.700 -0.062 0.000 0.951 168 S N -0.273 115.378 115.700 -0.082 0.000 2.558 168 S HA 0.032 4.502 4.470 0.000 0.000 0.288 168 S C 1.031 175.533 174.600 -0.162 0.000 1.318 168 S CA -0.209 57.932 58.200 -0.098 0.000 1.056 168 S CB 0.245 63.481 63.200 0.061 0.000 0.853 168 S HN 0.443 nan 8.310 nan 0.000 0.505 169 V N -0.370 119.335 119.914 -0.349 0.000 3.647 169 V HA 0.428 4.548 4.120 0.000 0.000 0.279 169 V C -0.058 175.922 176.094 -0.189 0.000 1.314 169 V CA -0.407 61.733 62.300 -0.268 0.000 1.125 169 V CB -1.495 30.105 31.823 -0.372 0.000 0.907 169 V HN 0.649 nan 8.190 nan 0.000 0.434 170 F N 1.595 121.592 119.950 0.078 0.000 2.371 170 F HA 0.707 5.234 4.527 0.000 0.000 0.329 170 F C 0.325 176.182 175.800 0.094 0.000 1.107 170 F CA -0.782 57.298 58.000 0.133 0.000 1.137 170 F CB 1.593 40.661 39.000 0.114 0.000 1.214 170 F HN 0.040 nan 8.300 nan 0.000 0.536 171 V N 0.450 120.565 119.914 0.336 0.000 3.001 171 V HA 0.626 4.746 4.120 0.000 0.000 0.314 171 V C 0.497 176.698 176.094 0.178 0.000 1.099 171 V CA -1.089 61.316 62.300 0.176 0.000 0.989 171 V CB 1.912 33.777 31.823 0.071 0.000 1.040 171 V HN 0.755 nan 8.190 nan 0.000 0.434 172 R N 1.953 122.522 120.500 0.115 0.000 2.115 172 R HA 0.166 4.506 4.340 0.000 0.000 0.226 172 R C 0.822 177.201 176.300 0.131 0.000 1.100 172 R CA 1.838 58.004 56.100 0.110 0.000 0.980 172 R CB -0.387 29.955 30.300 0.071 0.000 0.875 172 R HN 1.139 nan 8.270 nan 0.000 0.445 173 T N -5.589 109.039 114.554 0.124 0.000 2.816 173 T HA 0.286 4.636 4.350 0.000 0.000 0.299 173 T C 0.598 175.394 174.700 0.160 0.000 1.230 173 T CA -0.386 61.804 62.100 0.149 0.000 1.007 173 T CB 1.449 70.378 68.868 0.102 0.000 1.289 173 T HN -0.058 nan 8.240 nan 0.000 0.508 174 T N 1.138 115.820 114.554 0.213 0.000 2.708 174 T HA -0.028 4.322 4.350 0.000 0.000 0.266 174 T C 2.391 177.168 174.700 0.129 0.000 1.037 174 T CA 1.837 64.091 62.100 0.258 0.000 1.146 174 T CB -0.906 68.131 68.868 0.282 0.000 0.865 174 T HN 0.852 nan 8.240 nan 0.000 0.435 175 A N 1.261 124.141 122.820 0.101 0.000 1.908 175 A HA -0.182 4.138 4.320 0.000 0.000 0.218 175 A C 2.186 179.770 177.584 -0.001 0.000 1.181 175 A CA 2.060 54.133 52.037 0.060 0.000 0.627 175 A CB -0.664 18.371 19.000 0.057 0.000 0.818 175 A HN 0.633 nan 8.150 nan 0.000 0.445 176 E N -0.720 119.469 120.200 -0.018 0.000 2.110 176 E HA -0.117 4.233 4.350 0.000 0.000 0.193 176 E C 2.005 178.505 176.600 -0.167 0.000 0.988 176 E CA 0.994 57.355 56.400 -0.064 0.000 0.804 176 E CB -0.360 29.318 29.700 -0.036 0.000 0.745 176 E HN 0.543 nan 8.360 nan 0.000 0.458 177 G N 0.123 108.736 108.800 -0.311 0.000 2.403 177 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 177 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 177 G C 1.605 176.228 174.900 -0.460 0.000 1.154 177 G CA 0.687 45.340 45.100 -0.746 0.000 0.784 177 G HN 0.193 nan 8.290 nan 0.000 0.538 178 V N 1.685 121.475 119.914 -0.205 0.000 2.270 178 V HA -0.112 4.009 4.120 0.000 0.000 0.245 178 V C 3.335 179.442 176.094 0.021 0.000 1.043 178 V CA 1.985 64.294 62.300 0.016 0.000 1.014 178 V CB -0.973 30.905 31.823 0.092 0.000 0.645 178 V HN 0.434 nan 8.190 nan 0.000 0.447 179 A N 0.029 122.843 122.820 -0.011 0.000 1.978 179 A HA -0.288 4.032 4.320 0.000 0.000 0.220 179 A C 2.390 179.962 177.584 -0.019 0.000 1.170 179 A CA 2.203 54.235 52.037 -0.008 0.000 0.636 179 A CB -0.630 18.358 19.000 -0.020 0.000 0.810 179 A HN 0.507 nan 8.150 nan 0.000 0.448 180 R N -0.664 119.797 120.500 -0.065 0.000 2.189 180 R HA -0.016 4.324 4.340 0.000 0.000 0.218 180 R C 1.672 178.026 176.300 0.090 0.000 1.074 180 R CA 1.251 57.279 56.100 -0.119 0.000 0.991 180 R CB -0.222 29.823 30.300 -0.424 0.000 0.883 180 R HN 0.321 nan 8.270 nan 0.000 0.457 181 V N 0.551 120.585 119.914 0.200 0.000 2.346 181 V HA -0.135 3.986 4.120 0.000 0.000 0.244 181 V C 2.167 178.344 176.094 0.138 0.000 1.037 181 V CA 1.669 64.121 62.300 0.254 0.000 1.029 181 V CB -0.357 31.592 31.823 0.210 0.000 0.663 181 V HN 0.339 nan 8.190 nan 0.000 0.454 182 R N 0.761 121.314 120.500 0.090 0.000 2.189 182 R HA -0.124 4.216 4.340 0.000 0.000 0.223 182 R C 2.097 178.424 176.300 0.044 0.000 1.092 182 R CA 1.355 57.491 56.100 0.060 0.000 0.989 182 R CB -0.160 30.167 30.300 0.046 0.000 0.876 182 R HN 0.640 nan 8.270 nan 0.000 0.457 183 K N -1.146 119.275 120.400 0.035 0.000 2.354 183 K HA 0.199 4.519 4.320 0.000 0.000 0.194 183 K C 0.786 177.401 176.600 0.024 0.000 1.038 183 K CA 0.338 56.636 56.287 0.019 0.000 1.052 183 K CB 0.687 33.184 32.500 -0.004 0.000 0.861 183 K HN -0.185 nan 8.250 nan 0.000 0.535 184 S N 1.915 117.645 115.700 0.050 0.000 2.679 184 S HA 0.133 4.603 4.470 0.000 0.000 0.233 184 S C -0.556 174.086 174.600 0.069 0.000 0.951 184 S CA -0.333 57.905 58.200 0.063 0.000 0.973 184 S CB -0.238 63.032 63.200 0.117 0.000 0.778 184 S HN 0.306 nan 8.310 nan 0.000 0.477 185 K N 0.953 121.385 120.400 0.053 0.000 3.213 185 K HA -0.248 4.072 4.320 0.000 0.000 0.266 185 K C 0.910 177.541 176.600 0.053 0.000 0.911 185 K CA 0.353 56.667 56.287 0.045 0.000 0.684 185 K CB -2.294 30.226 32.500 0.033 0.000 1.402 185 K HN 0.642 nan 8.250 nan 0.000 0.465 186 G N -0.020 108.821 108.800 0.069 0.000 2.148 186 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 186 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 186 G C 0.589 175.535 174.900 0.076 0.000 0.981 186 G CA 0.562 45.702 45.100 0.066 0.000 0.670 186 G HN 0.311 nan 8.290 nan 0.000 0.528 187 K N -0.929 119.532 120.400 0.102 0.000 2.374 187 K HA 0.257 4.577 4.320 0.000 0.000 0.196 187 K C -0.219 176.498 176.600 0.194 0.000 1.023 187 K CA -0.162 56.193 56.287 0.114 0.000 1.103 187 K CB 0.475 33.030 32.500 0.092 0.000 0.848 187 K HN 0.527 nan 8.250 nan 0.000 0.528 188 Y N 0.430 120.768 120.300 0.062 0.000 2.373 188 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 188 Y C -1.373 174.600 175.900 0.122 0.000 0.979 188 Y CA -1.469 56.683 58.100 0.086 0.000 1.080 188 Y CB 1.464 39.956 38.460 0.053 0.000 1.190 188 Y HN -0.028 nan 8.280 nan 0.000 0.446 189 A N 5.432 127.970 122.820 -0.470 0.000 2.330 189 A HA 0.614 4.934 4.320 0.000 0.000 0.327 189 A C -2.311 175.014 177.584 -0.432 0.000 1.155 189 A CA -0.532 51.338 52.037 -0.279 0.000 0.803 189 A CB 0.630 19.569 19.000 -0.103 0.000 1.208 189 A HN 0.677 nan 8.150 nan 0.000 0.477 190 Y N 2.279 122.407 120.300 -0.286 0.000 2.352 190 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 190 Y C -0.915 174.978 175.900 -0.011 0.000 0.992 190 Y CA -1.325 56.698 58.100 -0.129 0.000 1.100 190 Y CB 1.370 39.864 38.460 0.058 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.458 191 L N 8.226 129.251 121.223 -0.331 0.000 2.257 191 L HA 0.569 4.909 4.340 0.000 0.000 0.290 191 L C -0.610 175.928 176.870 -0.554 0.000 1.044 191 L CA -0.516 54.155 54.840 -0.282 0.000 0.810 191 L CB 0.535 42.573 42.059 -0.035 0.000 1.193 191 L HN 0.652 nan 8.230 nan 0.000 0.425 192 L N -0.065 120.921 121.223 -0.395 0.000 2.491 192 L HA 0.629 4.969 4.340 0.000 0.000 0.254 192 L C -0.854 175.927 176.870 -0.148 0.000 1.048 192 L CA -1.115 53.530 54.840 -0.324 0.000 0.855 192 L CB 1.951 43.813 42.059 -0.328 0.000 1.466 192 L HN 0.329 nan 8.230 nan 0.000 0.409 193 E N 0.768 120.919 120.200 -0.082 0.000 2.376 193 E HA 0.068 4.418 4.350 0.000 0.000 0.266 193 E C 0.981 177.592 176.600 0.018 0.000 1.009 193 E CA 0.491 56.861 56.400 -0.050 0.000 0.902 193 E CB 1.305 31.012 29.700 0.010 0.000 0.972 193 E HN 0.749 nan 8.360 nan 0.000 0.439 194 S N 1.862 117.543 115.700 -0.031 0.000 2.407 194 S HA -0.292 4.178 4.470 0.000 0.000 0.235 194 S C 1.879 176.540 174.600 0.102 0.000 1.036 194 S CA 1.946 60.151 58.200 0.008 0.000 1.013 194 S CB -0.789 62.378 63.200 -0.056 0.000 0.820 194 S HN 0.714 nan 8.310 nan 0.000 0.476 195 T N 0.601 115.244 114.554 0.149 0.000 2.737 195 T HA 0.030 4.380 4.350 0.000 0.000 0.265 195 T C 1.890 176.916 174.700 0.544 0.000 1.038 195 T CA 1.409 63.700 62.100 0.317 0.000 1.144 195 T CB -0.616 68.493 68.868 0.402 0.000 0.866 195 T HN 0.405 nan 8.240 nan 0.000 0.434 196 M N 1.480 121.340 119.600 0.435 0.000 2.175 196 M HA -0.000 4.480 4.480 0.000 0.000 0.264 196 M C 2.602 179.107 176.300 0.342 0.000 1.063 196 M CA 1.270 56.806 55.300 0.393 0.000 1.119 196 M CB -0.566 32.222 32.600 0.313 0.000 1.377 196 M HN 0.226 nan 8.290 nan 0.000 0.415 197 N N 0.950 119.803 118.700 0.256 0.000 2.043 197 N HA -0.185 4.555 4.740 0.000 0.000 0.193 197 N C 1.389 177.028 175.510 0.215 0.000 1.037 197 N CA 1.768 54.938 53.050 0.201 0.000 0.851 197 N CB -0.102 38.458 38.487 0.121 0.000 1.027 197 N HN 0.413 nan 8.380 nan 0.000 0.422 198 E N -1.181 119.169 120.200 0.249 0.000 2.153 198 E HA -0.213 4.138 4.350 0.000 0.000 0.194 198 E C 1.715 178.504 176.600 0.315 0.000 0.988 198 E CA 0.930 57.482 56.400 0.253 0.000 0.811 198 E CB -0.247 29.604 29.700 0.252 0.000 0.746 198 E HN 0.477 nan 8.360 nan 0.000 0.466 199 Y N 1.130 121.592 120.300 0.270 0.000 2.133 199 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 199 Y C 1.932 177.865 175.900 0.055 0.000 1.134 199 Y CA 1.487 59.639 58.100 0.086 0.000 1.133 199 Y CB -0.140 38.252 38.460 -0.112 0.000 0.987 199 Y HN -0.072 nan 8.280 nan 0.000 0.502 200 I N 0.449 121.115 120.570 0.159 0.000 2.454 200 I HA -0.249 3.921 4.170 0.000 0.000 0.254 200 I C 2.392 178.507 176.117 -0.002 0.000 1.156 200 I CA 1.755 63.085 61.300 0.050 0.000 1.433 200 I CB -0.381 37.721 38.000 0.170 0.000 1.082 200 I HN 0.373 nan 8.210 nan 0.000 0.432 201 E N 0.996 121.217 120.200 0.036 0.000 2.208 201 E HA -0.222 4.128 4.350 0.000 0.000 0.193 201 E C 1.914 178.503 176.600 -0.020 0.000 0.988 201 E CA 0.836 57.250 56.400 0.023 0.000 0.828 201 E CB 0.105 29.837 29.700 0.052 0.000 0.763 201 E HN 0.544 nan 8.360 nan 0.000 0.478 202 Q N -0.184 119.581 119.800 -0.058 0.000 2.444 202 Q HA 0.100 4.440 4.340 0.000 0.000 0.206 202 Q C -0.025 175.901 176.000 -0.125 0.000 0.948 202 Q CA 0.272 56.024 55.803 -0.085 0.000 0.946 202 Q CB 0.461 29.145 28.738 -0.088 0.000 1.027 202 Q HN 0.028 nan 8.270 nan 0.000 0.513 203 R N 0.081 120.495 120.500 -0.144 0.000 2.854 203 R HA 0.360 4.700 4.340 0.000 0.000 0.271 203 R C -0.587 175.671 176.300 -0.071 0.000 0.996 203 R CA -0.845 55.174 56.100 -0.135 0.000 0.961 203 R CB 1.457 31.620 30.300 -0.227 0.000 1.182 203 R HN -0.092 nan 8.270 nan 0.000 0.479 204 K N 2.112 122.481 120.400 -0.052 0.000 2.440 204 K HA 0.036 4.356 4.320 0.000 0.000 0.270 204 K C -1.578 175.012 176.600 -0.016 0.000 0.980 204 K CA -0.843 55.429 56.287 -0.024 0.000 0.953 204 K CB 0.352 32.843 32.500 -0.015 0.000 0.925 204 K HN 0.390 nan 8.250 nan 0.000 0.497 205 P HA 0.065 nan 4.420 nan 0.000 0.258 205 P C -0.620 176.681 177.300 0.002 0.000 1.403 205 P CA -0.005 63.096 63.100 0.002 0.000 0.826 205 P CB -0.459 31.247 31.700 0.010 0.000 1.414 206 c N 1.181 119.778 118.600 -0.005 0.000 3.989 206 c HA -0.135 4.435 4.570 0.000 0.000 0.297 206 c C 1.102 175.197 174.090 0.009 0.000 1.435 206 c CA 1.139 57.466 56.329 -0.003 0.000 2.040 206 c CB -3.038 39.467 42.510 -0.008 0.000 1.308 206 c HN 0.517 nan 8.230 nan 0.000 0.704 207 D N -0.721 119.690 120.400 0.018 0.000 2.433 207 D HA 0.169 4.810 4.640 0.000 0.000 0.211 207 D C 0.648 176.969 176.300 0.034 0.000 1.114 207 D CA 0.739 54.754 54.000 0.025 0.000 0.837 207 D CB -0.065 40.752 40.800 0.027 0.000 0.984 207 D HN 0.684 nan 8.370 nan 0.000 0.505 208 T N -2.373 112.204 114.554 0.039 0.000 2.952 208 T HA 0.683 5.034 4.350 0.000 0.000 0.286 208 T C -0.181 174.545 174.700 0.042 0.000 1.024 208 T CA -0.982 61.148 62.100 0.051 0.000 1.029 208 T CB 2.249 71.161 68.868 0.073 0.000 1.094 208 T HN 0.107 nan 8.240 nan 0.000 0.515 209 M N 1.486 121.113 119.600 0.045 0.000 2.322 209 M HA 0.420 4.901 4.480 0.000 0.000 0.285 209 M C -1.350 174.970 176.300 0.033 0.000 1.119 209 M CA -0.721 54.599 55.300 0.034 0.000 0.953 209 M CB 2.198 34.812 32.600 0.023 0.000 1.701 209 M HN 0.891 nan 8.290 nan 0.000 0.479 210 K N 3.401 123.819 120.400 0.030 0.000 2.270 210 K HA 0.509 4.829 4.320 0.000 0.000 0.276 210 K C -1.641 174.964 176.600 0.008 0.000 1.023 210 K CA -0.396 55.903 56.287 0.021 0.000 0.955 210 K CB 1.025 33.538 32.500 0.021 0.000 0.975 210 K HN 0.610 nan 8.250 nan 0.000 0.471 211 V N 4.528 124.442 119.914 -0.001 0.000 2.370 211 V HA 0.400 4.520 4.120 0.000 0.000 0.283 211 V C 0.704 176.792 176.094 -0.010 0.000 1.023 211 V CA 0.344 62.640 62.300 -0.007 0.000 0.857 211 V CB 0.379 32.194 31.823 -0.014 0.000 0.985 211 V HN 1.190 nan 8.190 nan 0.000 0.443 212 G N 4.620 113.415 108.800 -0.007 0.000 2.601 212 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 212 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 212 G C 0.117 175.010 174.900 -0.013 0.000 1.289 212 G CA 0.013 45.109 45.100 -0.007 0.000 0.920 212 G HN 0.946 nan 8.290 nan 0.000 0.571 213 C N 0.026 119.318 119.300 -0.014 0.000 2.423 213 C HA 0.673 5.133 4.460 0.000 0.000 0.378 213 C C 0.648 175.612 174.990 -0.042 0.000 1.244 213 C CA -0.960 58.041 59.018 -0.028 0.000 1.978 213 C CB 1.017 28.741 27.740 -0.027 0.000 2.252 213 C HN 0.850 nan 8.230 nan 0.000 0.526 214 N N 0.955 119.613 118.700 -0.069 0.000 2.345 214 N HA 0.064 4.804 4.740 0.000 0.000 0.243 214 N C 0.378 175.821 175.510 -0.112 0.000 1.246 214 N CA -0.175 52.807 53.050 -0.114 0.000 0.863 214 N CB 0.192 38.593 38.487 -0.143 0.000 1.096 214 N HN 0.400 nan 8.380 nan 0.000 0.446 215 L N 0.430 121.538 121.223 -0.192 0.000 2.446 215 L HA 0.111 4.451 4.340 0.000 0.000 0.219 215 L C 0.694 177.416 176.870 -0.247 0.000 1.116 215 L CA 1.141 55.864 54.840 -0.195 0.000 0.844 215 L CB -0.793 41.014 42.059 -0.421 0.000 0.970 215 L HN 0.724 nan 8.230 nan 0.000 0.457 216 D N -3.628 116.566 120.400 -0.343 0.000 2.946 216 D HA 0.327 4.968 4.640 0.000 0.000 0.337 216 D C -0.918 175.229 176.300 -0.255 0.000 1.332 216 D CA -0.546 53.275 54.000 -0.299 0.000 0.935 216 D CB 1.173 41.644 40.800 -0.548 0.000 1.440 216 D HN -0.246 nan 8.370 nan 0.000 0.540 217 S N -0.817 114.749 115.700 -0.223 0.000 2.668 217 S HA 0.617 5.087 4.470 0.000 0.000 0.277 217 S C -0.595 173.870 174.600 -0.226 0.000 1.170 217 S CA -0.963 57.110 58.200 -0.212 0.000 0.994 217 S CB 1.644 64.753 63.200 -0.151 0.000 1.051 217 S HN 0.691 nan 8.310 nan 0.000 0.484 218 K N 0.989 121.218 120.400 -0.285 0.000 2.234 218 K HA 0.884 5.204 4.320 0.000 0.000 0.263 218 K C -0.541 175.830 176.600 -0.382 0.000 1.006 218 K CA -1.153 54.954 56.287 -0.299 0.000 0.854 218 K CB 1.093 33.407 32.500 -0.310 0.000 1.497 218 K HN 0.678 nan 8.250 nan 0.000 0.417 219 G N -0.295 108.249 108.800 -0.428 0.000 2.677 219 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 219 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 219 G C -2.022 172.559 174.900 -0.532 0.000 1.435 219 G CA -0.648 44.134 45.100 -0.529 0.000 0.826 219 G HN 0.295 nan 8.290 nan 0.000 0.491 220 Y N -0.373 119.620 120.300 -0.512 0.000 2.352 220 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 220 Y C 0.954 176.602 175.900 -0.420 0.000 1.166 220 Y CA -0.449 57.328 58.100 -0.539 0.000 1.182 220 Y CB 2.111 40.094 38.460 -0.795 0.000 1.216 220 Y HN 0.758 nan 8.280 nan 0.000 0.474 221 G N 1.752 110.674 108.800 0.202 0.000 2.660 221 G HA2 0.588 4.548 3.960 0.000 0.000 0.294 221 G HA3 0.588 4.548 3.960 0.000 0.000 0.294 221 G C -1.515 173.761 174.900 0.627 0.000 1.369 221 G CA -0.878 44.495 45.100 0.454 0.000 0.912 221 G HN 0.342 nan 8.290 nan 0.000 0.479 222 I N 0.868 121.718 120.570 0.468 0.000 2.575 222 I HA 0.532 4.702 4.170 0.000 0.000 0.285 222 I C 0.762 177.004 176.117 0.209 0.000 1.085 222 I CA -0.652 60.795 61.300 0.245 0.000 1.403 222 I CB 0.968 39.028 38.000 0.100 0.000 1.409 222 I HN 0.585 nan 8.210 nan 0.000 0.557 223 A N 4.767 127.617 122.820 0.051 0.000 2.401 223 A HA 0.897 5.217 4.320 0.000 0.000 0.310 223 A C -0.219 177.255 177.584 -0.185 0.000 1.075 223 A CA -0.372 51.555 52.037 -0.184 0.000 0.746 223 A CB 1.614 20.374 19.000 -0.400 0.000 1.277 223 A HN 0.810 nan 8.150 nan 0.000 0.425 224 T N -0.708 113.703 114.554 -0.238 0.000 2.868 224 T HA 0.729 5.079 4.350 0.000 0.000 0.306 224 T C -3.258 171.307 174.700 -0.226 0.000 1.224 224 T CA -1.911 60.076 62.100 -0.189 0.000 1.012 224 T CB 1.407 70.198 68.868 -0.127 0.000 1.221 224 T HN 0.292 nan 8.240 nan 0.000 0.499 225 P HA 0.211 nan 4.420 nan 0.000 0.266 225 P C -0.305 176.891 177.300 -0.173 0.000 1.193 225 P CA -0.331 62.650 63.100 -0.199 0.000 0.770 225 P CB 0.344 31.950 31.700 -0.156 0.000 0.836 226 K N 1.842 122.135 120.400 -0.179 0.000 2.527 226 K HA 0.203 4.523 4.320 0.000 0.000 0.278 226 K C 1.555 178.097 176.600 -0.097 0.000 0.981 226 K CA 1.766 57.971 56.287 -0.137 0.000 1.009 226 K CB -0.582 31.840 32.500 -0.129 0.000 0.895 226 K HN 0.709 nan 8.250 nan 0.000 0.493 227 G N 1.714 110.469 108.800 -0.075 0.000 2.458 227 G HA2 -0.376 3.584 3.960 0.000 0.000 0.237 227 G HA3 -0.376 3.584 3.960 0.000 0.000 0.237 227 G C 0.315 175.183 174.900 -0.052 0.000 1.113 227 G CA 0.428 45.496 45.100 -0.054 0.000 0.655 227 G HN 0.847 nan 8.290 nan 0.000 0.513 228 S N 1.117 116.776 115.700 -0.068 0.000 2.806 228 S HA 0.171 4.641 4.470 0.000 0.000 0.334 228 S C 2.034 176.606 174.600 -0.048 0.000 1.226 228 S CA 1.381 59.542 58.200 -0.066 0.000 1.017 228 S CB 0.389 63.536 63.200 -0.088 0.000 0.712 228 S HN 1.907 nan 8.310 nan 0.000 0.491 229 S N 5.808 121.484 115.700 -0.040 0.000 2.348 229 S HA -0.116 4.354 4.470 0.000 0.000 0.221 229 S C 1.939 176.531 174.600 -0.013 0.000 1.033 229 S CA 1.319 59.506 58.200 -0.023 0.000 1.010 229 S CB -0.777 62.411 63.200 -0.019 0.000 0.891 229 S HN 0.738 nan 8.310 nan 0.000 0.442 230 L N 1.972 123.179 121.223 -0.026 0.000 2.197 230 L HA -0.131 4.209 4.340 0.000 0.000 0.215 230 L C 2.768 179.648 176.870 0.016 0.000 1.095 230 L CA 1.086 55.924 54.840 -0.004 0.000 0.764 230 L CB -1.399 40.620 42.059 -0.067 0.000 0.897 230 L HN 0.595 nan 8.230 nan 0.000 0.436 231 G N 0.344 109.138 108.800 -0.010 0.000 2.739 231 G HA2 -0.457 3.504 3.960 0.000 0.000 0.216 231 G HA3 -0.457 3.504 3.960 0.000 0.000 0.216 231 G C 1.169 176.082 174.900 0.022 0.000 1.298 231 G CA 1.302 46.400 45.100 -0.002 0.000 0.804 231 G HN 0.457 nan 8.290 nan 0.000 0.623 232 N N 1.248 119.959 118.700 0.018 0.000 2.133 232 N HA -0.141 4.599 4.740 0.000 0.000 0.193 232 N C 2.205 177.739 175.510 0.039 0.000 1.012 232 N CA 2.342 55.408 53.050 0.027 0.000 0.871 232 N CB -0.453 38.046 38.487 0.020 0.000 1.011 232 N HN 0.351 nan 8.380 nan 0.000 0.435 233 A N -0.678 122.171 122.820 0.048 0.000 2.014 233 A HA 0.027 4.347 4.320 0.000 0.000 0.218 233 A C 2.369 179.997 177.584 0.073 0.000 1.163 233 A CA 1.231 53.307 52.037 0.065 0.000 0.652 233 A CB -0.425 18.626 19.000 0.084 0.000 0.808 233 A HN 0.204 nan 8.150 nan 0.000 0.449 234 V N 0.543 120.501 119.914 0.074 0.000 2.346 234 V HA -0.191 3.929 4.120 0.000 0.000 0.244 234 V C 2.407 178.535 176.094 0.056 0.000 1.037 234 V CA 2.070 64.412 62.300 0.069 0.000 1.029 234 V CB -0.938 30.927 31.823 0.070 0.000 0.663 234 V HN 0.717 nan 8.190 nan 0.000 0.454 235 N N 0.418 119.153 118.700 0.059 0.000 2.094 235 N HA -0.179 4.561 4.740 0.000 0.000 0.191 235 N C 1.661 177.203 175.510 0.053 0.000 1.023 235 N CA 1.744 54.832 53.050 0.063 0.000 0.857 235 N CB -0.291 38.231 38.487 0.059 0.000 1.013 235 N HN 0.447 nan 8.380 nan 0.000 0.426 236 L N -0.421 120.830 121.223 0.048 0.000 2.027 236 L HA -0.073 4.267 4.340 0.000 0.000 0.206 236 L C 2.507 179.403 176.870 0.042 0.000 1.074 236 L CA 1.258 56.125 54.840 0.045 0.000 0.745 236 L CB -0.772 41.314 42.059 0.046 0.000 0.898 236 L HN 0.225 nan 8.230 nan 0.000 0.433 237 A N -0.229 122.616 122.820 0.042 0.000 1.908 237 A HA -0.174 4.146 4.320 0.000 0.000 0.218 237 A C 2.373 179.939 177.584 -0.029 0.000 1.181 237 A CA 1.930 53.977 52.037 0.017 0.000 0.627 237 A CB -0.924 18.086 19.000 0.016 0.000 0.818 237 A HN 0.187 nan 8.150 nan 0.000 0.445 238 V N 0.013 119.927 119.914 -0.001 0.000 2.233 238 V HA -0.298 3.822 4.120 0.000 0.000 0.247 238 V C 2.606 178.719 176.094 0.032 0.000 1.050 238 V CA 2.192 64.502 62.300 0.018 0.000 1.010 238 V CB -0.766 31.103 31.823 0.076 0.000 0.637 238 V HN 0.599 nan 8.190 nan 0.000 0.444 239 L N -0.306 120.942 121.223 0.042 0.000 2.043 239 L HA -0.270 4.070 4.340 0.000 0.000 0.212 239 L C 2.594 179.480 176.870 0.026 0.000 1.075 239 L CA 2.171 57.035 54.840 0.040 0.000 0.752 239 L CB -0.611 41.471 42.059 0.039 0.000 0.891 239 L HN 0.331 nan 8.230 nan 0.000 0.432 240 K N 0.410 120.822 120.400 0.019 0.000 2.057 240 K HA -0.170 4.150 4.320 0.000 0.000 0.207 240 K C 2.122 178.717 176.600 -0.009 0.000 1.049 240 K CA 1.232 57.530 56.287 0.018 0.000 0.931 240 K CB -0.045 32.482 32.500 0.045 0.000 0.714 240 K HN 0.247 nan 8.250 nan 0.000 0.440 241 L N 0.871 122.063 121.223 -0.053 0.000 2.093 241 L HA -0.162 4.178 4.340 0.000 0.000 0.208 241 L C 2.276 179.140 176.870 -0.010 0.000 1.085 241 L CA 1.213 56.006 54.840 -0.078 0.000 0.755 241 L CB -0.611 41.368 42.059 -0.133 0.000 0.904 241 L HN 0.318 nan 8.230 nan 0.000 0.435 242 N N 0.285 118.998 118.700 0.022 0.000 2.381 242 N HA -0.226 4.514 4.740 0.000 0.000 0.182 242 N C 1.681 177.211 175.510 0.033 0.000 1.025 242 N CA 1.180 54.259 53.050 0.048 0.000 0.888 242 N CB 0.164 38.691 38.487 0.067 0.000 0.965 242 N HN 0.325 nan 8.380 nan 0.000 0.438 243 E N -0.477 119.737 120.200 0.023 0.000 2.140 243 E HA 0.057 4.407 4.350 0.000 0.000 0.191 243 E C 0.963 177.575 176.600 0.019 0.000 0.973 243 E CA 0.391 56.803 56.400 0.021 0.000 0.829 243 E CB 0.123 29.835 29.700 0.021 0.000 0.781 243 E HN 0.491 nan 8.360 nan 0.000 0.466 244 Q N -0.599 119.210 119.800 0.016 0.000 2.282 244 Q HA 0.159 4.499 4.340 0.000 0.000 0.205 244 Q C 0.705 176.714 176.000 0.016 0.000 0.915 244 Q CA 0.415 56.228 55.803 0.017 0.000 0.949 244 Q CB 0.865 29.614 28.738 0.019 0.000 1.035 244 Q HN 0.402 nan 8.270 nan 0.000 0.484 245 G N 1.588 110.400 108.800 0.020 0.000 2.168 245 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 245 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 245 G C 0.613 175.531 174.900 0.029 0.000 0.977 245 G CA 0.545 45.661 45.100 0.027 0.000 0.659 245 G HN 0.446 nan 8.290 nan 0.000 0.533 246 L N 0.293 121.523 121.223 0.013 0.000 2.012 246 L HA 0.093 4.433 4.340 0.000 0.000 0.210 246 L C 2.749 179.635 176.870 0.026 0.000 1.073 246 L CA 2.666 57.505 54.840 -0.001 0.000 0.748 246 L CB -0.407 41.622 42.059 -0.049 0.000 0.891 246 L HN 0.377 nan 8.230 nan 0.000 0.431 247 L N -0.500 120.762 121.223 0.065 0.000 2.079 247 L HA -0.210 4.130 4.340 0.000 0.000 0.210 247 L C 2.220 179.220 176.870 0.217 0.000 1.081 247 L CA 1.368 56.308 54.840 0.167 0.000 0.752 247 L CB -0.984 41.222 42.059 0.245 0.000 0.896 247 L HN 0.321 nan 8.230 nan 0.000 0.433 248 D N 0.112 120.594 120.400 0.137 0.000 2.149 248 D HA -0.125 4.515 4.640 0.000 0.000 0.201 248 D C 2.208 178.583 176.300 0.126 0.000 0.972 248 D CA 1.025 55.095 54.000 0.118 0.000 0.835 248 D CB 0.011 40.851 40.800 0.068 0.000 0.966 248 D HN 0.240 nan 8.370 nan 0.000 0.476 249 K N -0.081 120.378 120.400 0.097 0.000 2.057 249 K HA -0.065 4.255 4.320 0.000 0.000 0.206 249 K C 1.910 178.583 176.600 0.121 0.000 1.050 249 K CA 0.385 56.720 56.287 0.081 0.000 0.935 249 K CB -0.057 32.468 32.500 0.041 0.000 0.715 249 K HN -0.008 nan 8.250 nan 0.000 0.439 250 L N 1.608 122.917 121.223 0.144 0.000 2.083 250 L HA -0.172 4.168 4.340 0.000 0.000 0.209 250 L C 2.207 179.403 176.870 0.544 0.000 1.083 250 L CA 1.712 56.685 54.840 0.221 0.000 0.752 250 L CB -0.441 41.564 42.059 -0.091 0.000 0.899 250 L HN 0.062 nan 8.230 nan 0.000 0.433 251 K N -0.825 119.902 120.400 0.546 0.000 2.097 251 K HA -0.139 4.182 4.320 0.000 0.000 0.205 251 K C 1.883 178.767 176.600 0.472 0.000 1.050 251 K CA 1.142 57.749 56.287 0.534 0.000 0.938 251 K CB 0.041 32.630 32.500 0.149 0.000 0.718 251 K HN 0.302 nan 8.250 nan 0.000 0.442 252 N N 1.008 119.883 118.700 0.292 0.000 2.188 252 N HA -0.171 4.569 4.740 0.000 0.000 0.184 252 N C 1.516 177.165 175.510 0.232 0.000 1.018 252 N CA 1.068 54.263 53.050 0.241 0.000 0.858 252 N CB -0.086 38.488 38.487 0.145 0.000 0.989 252 N HN 0.294 nan 8.380 nan 0.000 0.426 253 K N 0.014 120.482 120.400 0.115 0.000 2.025 253 K HA -0.106 4.214 4.320 0.000 0.000 0.207 253 K C 1.310 177.770 176.600 -0.233 0.000 1.049 253 K CA 1.119 57.299 56.287 -0.177 0.000 0.933 253 K CB -0.124 32.133 32.500 -0.406 0.000 0.714 253 K HN 0.157 nan 8.250 nan 0.000 0.438 254 W N -1.036 120.457 121.300 0.322 0.000 3.256 254 W HA 0.071 4.731 4.660 0.000 0.000 0.269 254 W C 0.964 177.542 176.519 0.098 0.000 1.310 254 W CA -0.644 56.796 57.345 0.159 0.000 1.673 254 W CB 0.278 29.734 29.460 -0.005 0.000 1.115 254 W HN 0.180 nan 8.180 nan 0.000 0.686 255 W N -1.047 120.456 121.300 0.338 0.000 2.684 255 W HA 0.071 4.731 4.660 0.000 0.000 0.381 255 W C 1.404 178.047 176.519 0.207 0.000 0.975 255 W CA -0.839 56.684 57.345 0.296 0.000 1.789 255 W CB -0.690 28.901 29.460 0.217 0.000 1.161 255 W HN -0.107 nan 8.180 nan 0.000 0.564 256 Y N 2.391 122.838 120.300 0.245 0.000 1.967 256 Y HA -0.331 4.219 4.550 0.000 0.000 0.255 256 Y C 0.942 176.903 175.900 0.102 0.000 1.197 256 Y CA 2.947 61.121 58.100 0.124 0.000 1.088 256 Y CB -0.304 38.176 38.460 0.034 0.000 0.917 256 Y HN 0.084 nan 8.280 nan 0.000 0.497 257 D N -0.047 120.199 120.400 -0.257 0.000 3.862 257 D HA -0.167 4.473 4.640 0.000 0.000 0.224 257 D C -1.188 174.784 176.300 -0.547 0.000 1.152 257 D CA 0.266 54.057 54.000 -0.349 0.000 0.894 257 D CB -1.135 39.509 40.800 -0.260 0.000 0.624 257 D HN 0.507 nan 8.370 nan 0.000 0.287 258 K N 1.354 121.626 120.400 -0.213 0.000 2.298 258 K HA 0.460 4.780 4.320 0.000 0.000 0.280 258 K C 1.867 178.408 176.600 -0.098 0.000 1.032 258 K CA 0.121 56.359 56.287 -0.082 0.000 0.958 258 K CB 0.640 33.172 32.500 0.054 0.000 0.978 258 K HN 0.481 nan 8.250 nan 0.000 0.472 259 G N 3.305 112.060 108.800 -0.075 0.000 2.888 259 G HA2 -0.417 3.543 3.960 0.000 0.000 0.231 259 G HA3 -0.417 3.543 3.960 0.000 0.000 0.231 259 G C 0.838 175.708 174.900 -0.049 0.000 1.113 259 G CA 1.817 46.883 45.100 -0.056 0.000 0.745 259 G HN 0.976 nan 8.290 nan 0.000 0.647 260 E N -0.800 119.378 120.200 -0.038 0.000 3.493 260 E HA -0.372 3.978 4.350 0.000 0.000 0.457 260 E C 1.597 178.178 176.600 -0.032 0.000 1.465 260 E CA 1.637 58.017 56.400 -0.034 0.000 1.285 260 E CB -1.191 28.480 29.700 -0.048 0.000 1.224 260 E HN 0.570 nan 8.360 nan 0.000 0.364 261 c N 0.000 118.576 118.600 -0.039 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.311 56.329 -0.029 0.000 1.963 261 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568