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 3kro_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.552 176.300 0.420 0.000 1.140 1 M CA 0.000 55.529 55.300 0.383 0.000 0.988 1 M CB 0.000 32.763 32.600 0.272 0.000 1.302 2 Q N -0.313 119.623 119.800 0.226 0.000 2.274 2 Q HA 0.355 4.695 4.340 0.001 0.000 0.172 2 Q C -1.374 174.715 176.000 0.148 0.000 0.613 2 Q CA 0.296 56.219 55.803 0.200 0.000 0.789 2 Q CB -1.269 27.539 28.738 0.116 0.000 1.125 2 Q HN 0.236 nan 8.270 nan 0.000 0.501 3 P HA -0.118 nan 4.420 nan 0.000 0.218 3 P C 1.272 178.584 177.300 0.019 0.000 1.149 3 P CA 1.002 64.129 63.100 0.045 0.000 0.817 3 P CB -0.159 31.557 31.700 0.027 0.000 0.785 4 Y N -0.704 119.480 120.300 -0.193 0.000 2.070 4 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 4 Y C 2.017 177.741 175.900 -0.293 0.000 1.148 4 Y CA 1.565 59.456 58.100 -0.347 0.000 1.125 4 Y CB -1.122 36.946 38.460 -0.653 0.000 0.975 4 Y HN -0.061 nan 8.280 nan 0.000 0.492 5 W N -0.150 121.176 121.300 0.043 0.000 2.374 5 W HA -0.138 4.522 4.660 0.001 0.000 0.288 5 W C 2.633 179.096 176.519 -0.093 0.000 1.218 5 W CA 1.021 58.330 57.345 -0.059 0.000 1.245 5 W CB -0.641 28.848 29.460 0.048 0.000 1.126 5 W HN 0.165 nan 8.180 nan 0.000 0.545 6 A N 0.873 123.774 122.820 0.135 0.000 1.855 6 A HA -0.066 4.255 4.320 0.001 0.000 0.215 6 A C 2.106 179.685 177.584 -0.009 0.000 1.191 6 A CA 2.307 54.383 52.037 0.065 0.000 0.613 6 A CB -1.403 17.631 19.000 0.056 0.000 0.829 6 A HN 0.186 nan 8.150 nan 0.000 0.442 7 A N -0.234 122.548 122.820 -0.062 0.000 1.948 7 A HA -0.154 4.166 4.320 0.001 0.000 0.220 7 A C 2.132 179.642 177.584 -0.124 0.000 1.177 7 A CA 1.678 53.659 52.037 -0.094 0.000 0.636 7 A CB -0.663 18.265 19.000 -0.121 0.000 0.815 7 A HN 0.524 nan 8.150 nan 0.000 0.449 8 I N -0.655 119.801 120.570 -0.189 0.000 2.179 8 I HA -0.260 3.911 4.170 0.001 0.000 0.242 8 I C 2.522 178.593 176.117 -0.076 0.000 1.088 8 I CA 1.653 62.852 61.300 -0.168 0.000 1.357 8 I CB -0.365 37.517 38.000 -0.197 0.000 1.051 8 I HN 0.443 nan 8.210 nan 0.000 0.409 9 E N 0.681 120.860 120.200 -0.035 0.000 2.110 9 E HA -0.223 4.127 4.350 0.001 0.000 0.193 9 E C 2.284 178.870 176.600 -0.024 0.000 0.988 9 E CA 1.232 57.616 56.400 -0.026 0.000 0.804 9 E CB -0.155 29.541 29.700 -0.007 0.000 0.745 9 E HN 0.526 nan 8.360 nan 0.000 0.458 10 A N 1.673 124.480 122.820 -0.021 0.000 1.898 10 A HA -0.209 4.112 4.320 0.001 0.000 0.216 10 A C 1.691 179.275 177.584 -0.000 0.000 1.181 10 A CA 1.687 53.718 52.037 -0.010 0.000 0.620 10 A CB -0.299 18.693 19.000 -0.014 0.000 0.819 10 A HN 0.078 nan 8.150 nan 0.000 0.442 11 D N 0.058 120.447 120.400 -0.018 0.000 2.117 11 D HA -0.099 4.542 4.640 0.001 0.000 0.197 11 D C 1.825 178.145 176.300 0.033 0.000 0.987 11 D CA 1.059 55.060 54.000 0.000 0.000 0.829 11 D CB -0.355 40.423 40.800 -0.036 0.000 0.961 11 D HN 0.514 nan 8.370 nan 0.000 0.460 12 I N 0.799 121.367 120.570 -0.003 0.000 2.226 12 I HA -0.247 3.923 4.170 0.001 0.000 0.245 12 I C 2.443 178.616 176.117 0.094 0.000 1.100 12 I CA 1.111 62.416 61.300 0.008 0.000 1.374 12 I CB -0.141 37.827 38.000 -0.054 0.000 1.057 12 I HN 0.008 nan 8.210 nan 0.000 0.413 13 E N 1.240 121.481 120.200 0.069 0.000 2.031 13 E HA -0.283 4.068 4.350 0.001 0.000 0.193 13 E C 2.419 179.125 176.600 0.177 0.000 0.994 13 E CA 1.197 57.684 56.400 0.146 0.000 0.800 13 E CB -0.104 29.647 29.700 0.085 0.000 0.752 13 E HN 0.218 nan 8.360 nan 0.000 0.447 14 R N -0.555 120.008 120.500 0.106 0.000 2.119 14 R HA -0.252 4.088 4.340 0.001 0.000 0.246 14 R C 2.352 178.741 176.300 0.148 0.000 1.146 14 R CA 1.971 58.124 56.100 0.089 0.000 0.962 14 R CB -0.542 29.798 30.300 0.067 0.000 0.863 14 R HN 0.382 nan 8.270 nan 0.000 0.442 15 Y N 0.847 121.181 120.300 0.056 0.000 2.242 15 Y HA -0.135 4.416 4.550 0.001 0.000 0.291 15 Y C 1.907 177.878 175.900 0.119 0.000 1.137 15 Y CA 1.520 59.659 58.100 0.064 0.000 1.181 15 Y CB -0.114 38.366 38.460 0.032 0.000 0.989 15 Y HN 0.041 nan 8.280 nan 0.000 0.527 16 L N 0.000 121.407 121.223 0.306 0.000 2.027 16 L HA -0.203 4.138 4.340 0.001 0.000 0.206 16 L C 2.379 179.467 176.870 0.364 0.000 1.074 16 L CA 1.590 56.601 54.840 0.286 0.000 0.745 16 L CB -0.471 41.723 42.059 0.224 0.000 0.898 16 L HN 0.080 nan 8.230 nan 0.000 0.433 17 K N 0.045 120.691 120.400 0.411 0.000 2.209 17 K HA -0.223 4.097 4.320 0.001 0.000 0.204 17 K C 2.127 178.803 176.600 0.127 0.000 1.048 17 K CA 1.185 57.601 56.287 0.215 0.000 0.940 17 K CB -0.031 32.443 32.500 -0.042 0.000 0.729 17 K HN 0.171 nan 8.250 nan 0.000 0.451 18 K N 0.313 120.743 120.400 0.049 0.000 2.116 18 K HA -0.029 4.292 4.320 0.001 0.000 0.203 18 K C 1.674 178.251 176.600 -0.038 0.000 1.052 18 K CA 1.271 57.545 56.287 -0.021 0.000 0.952 18 K CB 0.205 32.657 32.500 -0.080 0.000 0.729 18 K HN -0.066 nan 8.250 nan 0.000 0.446 19 S N 0.446 116.112 115.700 -0.056 0.000 2.470 19 S HA 0.147 4.617 4.470 0.001 0.000 0.225 19 S C 0.710 175.407 174.600 0.161 0.000 1.006 19 S CA 0.282 58.508 58.200 0.042 0.000 0.934 19 S CB 0.215 63.419 63.200 0.007 0.000 0.778 19 S HN 0.221 nan 8.310 nan 0.000 0.517 20 I N 2.658 123.318 120.570 0.149 0.000 2.442 20 I HA 0.192 4.362 4.170 0.001 0.000 0.279 20 I C -0.698 175.547 176.117 0.213 0.000 1.081 20 I CA -0.135 61.234 61.300 0.115 0.000 1.197 20 I CB 1.009 39.096 38.000 0.144 0.000 1.394 20 I HN -0.107 nan 8.210 nan 0.000 0.488 21 T N 6.405 120.974 114.554 0.025 0.000 2.728 21 T HA 0.440 4.790 4.350 0.001 0.000 0.296 21 T C 0.514 175.131 174.700 -0.139 0.000 0.940 21 T CA -0.307 61.769 62.100 -0.041 0.000 1.013 21 T CB 0.605 69.401 68.868 -0.120 0.000 0.912 21 T HN 0.253 nan 8.240 nan 0.000 0.484 22 I N 5.747 126.271 120.570 -0.077 0.000 2.668 22 I HA 0.225 4.395 4.170 0.001 0.000 0.285 22 I C 1.020 177.051 176.117 -0.143 0.000 1.168 22 I CA 0.228 61.491 61.300 -0.061 0.000 1.424 22 I CB 0.000 37.950 38.000 -0.083 0.000 1.377 22 I HN 0.668 nan 8.210 nan 0.000 0.560 23 R N 7.091 127.478 120.500 -0.187 0.000 2.829 23 R HA 0.569 4.910 4.340 0.001 0.000 0.267 23 R C -3.127 173.149 176.300 -0.039 0.000 1.051 23 R CA -1.660 54.327 56.100 -0.188 0.000 0.927 23 R CB 0.686 30.779 30.300 -0.346 0.000 1.292 23 R HN 0.131 nan 8.270 nan 0.000 0.445 24 P HA 0.185 nan 4.420 nan 0.000 0.276 24 P C -2.346 175.077 177.300 0.204 0.000 1.235 24 P CA -1.032 62.118 63.100 0.084 0.000 0.772 24 P CB 0.548 32.269 31.700 0.036 0.000 0.871 25 P HA 0.259 nan 4.420 nan 0.000 0.293 25 P C 0.586 178.021 177.300 0.225 0.000 1.313 25 P CA -0.287 62.918 63.100 0.175 0.000 0.787 25 P CB 1.248 33.004 31.700 0.095 0.000 0.910 26 E N 0.904 121.199 120.200 0.159 0.000 2.331 26 E HA -0.161 4.189 4.350 0.001 0.000 0.199 26 E C 1.517 178.182 176.600 0.108 0.000 1.008 26 E CA 1.179 57.670 56.400 0.152 0.000 0.843 26 E CB -0.272 29.485 29.700 0.095 0.000 0.761 26 E HN 0.491 nan 8.360 nan 0.000 0.507 27 T N -0.178 114.416 114.554 0.066 0.000 2.915 27 T HA -0.077 4.274 4.350 0.001 0.000 0.269 27 T C 1.746 176.406 174.700 -0.065 0.000 1.071 27 T CA 0.789 62.901 62.100 0.020 0.000 1.132 27 T CB 0.116 68.993 68.868 0.015 0.000 0.878 27 T HN -0.014 nan 8.240 nan 0.000 0.479 28 V N -0.331 119.518 119.914 -0.109 0.000 2.490 28 V HA 0.196 4.316 4.120 0.001 0.000 0.238 28 V C 1.966 177.855 176.094 -0.343 0.000 1.056 28 V CA 1.014 63.129 62.300 -0.309 0.000 1.075 28 V CB -0.565 30.947 31.823 -0.519 0.000 0.746 28 V HN 0.443 nan 8.190 nan 0.000 0.479 29 F N 1.481 121.403 119.950 -0.047 0.000 2.407 29 F HA 0.089 4.617 4.527 0.001 0.000 0.299 29 F C 2.316 178.128 175.800 0.020 0.000 1.097 29 F CA 1.130 59.112 58.000 -0.029 0.000 1.422 29 F CB -0.886 38.097 39.000 -0.027 0.000 1.067 29 F HN 0.212 nan 8.300 nan 0.000 0.539 30 G N 1.241 110.140 108.800 0.165 0.000 2.453 30 G HA2 -0.196 3.765 3.960 0.001 0.000 0.215 30 G HA3 -0.196 3.765 3.960 0.001 0.000 0.215 30 G C -0.704 174.284 174.900 0.147 0.000 1.201 30 G CA 0.754 45.961 45.100 0.177 0.000 0.784 30 G HN 0.218 nan 8.290 nan 0.000 0.545 31 P HA -0.085 nan 4.420 nan 0.000 0.217 31 P C 2.043 179.287 177.300 -0.094 0.000 1.150 31 P CA 1.038 63.802 63.100 -0.560 0.000 0.832 31 P CB -0.134 30.971 31.700 -0.992 0.000 0.787 32 M N -1.558 118.004 119.600 -0.064 0.000 2.108 32 M HA -0.242 4.239 4.480 0.001 0.000 0.261 32 M C 2.349 178.714 176.300 0.109 0.000 1.066 32 M CA 1.842 57.131 55.300 -0.018 0.000 1.107 32 M CB -0.619 31.939 32.600 -0.070 0.000 1.356 32 M HN 0.001 nan 8.290 nan 0.000 0.406 33 H N -0.979 118.185 119.070 0.157 0.000 2.299 33 H HA -0.203 4.353 4.556 0.001 0.000 0.302 33 H C 2.080 177.639 175.328 0.384 0.000 1.078 33 H CA 2.172 58.401 56.048 0.302 0.000 1.323 33 H CB -0.620 29.322 29.762 0.300 0.000 1.381 33 H HN 0.571 nan 8.280 nan 0.000 0.498 34 H N 0.844 120.178 119.070 0.439 0.000 2.252 34 H HA -0.154 4.402 4.556 0.001 0.000 0.292 34 H C 2.570 178.061 175.328 0.272 0.000 1.082 34 H CA 2.078 58.360 56.048 0.390 0.000 1.229 34 H CB -0.160 29.873 29.762 0.450 0.000 1.353 34 H HN 0.293 nan 8.280 nan 0.000 0.488 35 L N 0.099 121.393 121.223 0.119 0.000 2.127 35 L HA -0.167 4.173 4.340 0.001 0.000 0.211 35 L C 2.783 179.600 176.870 -0.088 0.000 1.089 35 L CA 1.493 56.323 54.840 -0.017 0.000 0.757 35 L CB -0.528 41.569 42.059 0.062 0.000 0.899 35 L HN 0.333 nan 8.230 nan 0.000 0.434 36 T N -0.447 114.028 114.554 -0.132 0.000 2.777 36 T HA -0.128 4.222 4.350 0.001 0.000 0.266 36 T C 1.397 175.900 174.700 -0.329 0.000 1.040 36 T CA 1.480 63.400 62.100 -0.299 0.000 1.141 36 T CB -0.218 68.325 68.868 -0.542 0.000 0.868 36 T HN 0.197 nan 8.240 nan 0.000 0.444 37 F N 0.506 120.430 119.950 -0.045 0.000 2.754 37 F HA 0.427 4.954 4.527 0.001 0.000 0.297 37 F C 2.261 178.009 175.800 -0.086 0.000 1.122 37 F CA -0.112 57.853 58.000 -0.058 0.000 1.400 37 F CB -0.109 38.833 39.000 -0.097 0.000 1.117 37 F HN 0.079 nan 8.300 nan 0.000 0.587 38 A N 0.415 123.206 122.820 -0.049 0.000 2.123 38 A HA 0.441 4.761 4.320 0.001 0.000 0.214 38 A C 1.419 178.913 177.584 -0.150 0.000 1.152 38 A CA 0.456 52.407 52.037 -0.144 0.000 0.728 38 A CB -0.733 18.034 19.000 -0.389 0.000 0.814 38 A HN 0.117 nan 8.150 nan 0.000 0.464 39 A N 1.843 124.558 122.820 -0.175 0.000 2.409 39 A HA 0.534 4.854 4.320 0.001 0.000 0.262 39 A C -2.240 175.208 177.584 -0.226 0.000 1.113 39 A CA -1.430 50.350 52.037 -0.428 0.000 0.790 39 A CB -0.206 18.570 19.000 -0.372 0.000 1.046 39 A HN 0.286 nan 8.150 nan 0.000 0.496 40 P HA 0.217 nan 4.420 nan 0.000 0.268 40 P C 0.229 177.610 177.300 0.136 0.000 1.204 40 P CA 0.235 63.294 63.100 -0.067 0.000 0.768 40 P CB 0.645 32.302 31.700 -0.072 0.000 0.842 41 A N 3.206 126.078 122.820 0.087 0.000 2.475 41 A HA 0.311 4.632 4.320 0.001 0.000 0.239 41 A C 0.588 178.151 177.584 -0.035 0.000 1.087 41 A CA 0.478 52.561 52.037 0.077 0.000 0.779 41 A CB -0.404 18.582 19.000 -0.023 0.000 1.036 41 A HN 0.600 nan 8.150 nan 0.000 0.506 42 T N -0.731 113.743 114.554 -0.134 0.000 2.861 42 T HA 0.517 4.868 4.350 0.001 0.000 0.287 42 T C 0.849 175.427 174.700 -0.203 0.000 1.003 42 T CA 0.142 62.058 62.100 -0.306 0.000 0.977 42 T CB 1.277 69.740 68.868 -0.674 0.000 0.996 42 T HN 1.337 nan 8.240 nan 0.000 0.448 43 A N 3.369 126.095 122.820 -0.157 0.000 2.125 43 A HA 0.258 4.579 4.320 0.001 0.000 0.219 43 A C 2.434 179.789 177.584 -0.382 0.000 1.156 43 A CA 1.739 53.676 52.037 -0.168 0.000 0.671 43 A CB -0.922 18.075 19.000 -0.006 0.000 0.794 43 A HN 1.141 nan 8.150 nan 0.000 0.459 44 A N -0.077 122.308 122.820 -0.726 0.000 1.972 44 A HA -0.071 4.250 4.320 0.001 0.000 0.219 44 A C 2.395 179.814 177.584 -0.275 0.000 1.169 44 A CA 2.043 53.685 52.037 -0.658 0.000 0.635 44 A CB -0.630 18.025 19.000 -0.575 0.000 0.810 44 A HN 0.522 nan 8.150 nan 0.000 0.446 45 S N -0.687 114.897 115.700 -0.193 0.000 2.377 45 S HA -0.099 4.371 4.470 0.001 0.000 0.223 45 S C 1.996 176.552 174.600 -0.074 0.000 1.030 45 S CA 1.472 59.611 58.200 -0.102 0.000 0.970 45 S CB -0.701 62.467 63.200 -0.053 0.000 0.830 45 S HN 0.608 nan 8.310 nan 0.000 0.473 46 T N 3.129 117.646 114.554 -0.063 0.000 2.652 46 T HA -0.063 4.287 4.350 0.001 0.000 0.267 46 T C 1.771 176.513 174.700 0.070 0.000 1.039 46 T CA 1.285 63.394 62.100 0.015 0.000 1.153 46 T CB -0.560 68.328 68.868 0.033 0.000 0.863 46 T HN 0.144 nan 8.240 nan 0.000 0.428 47 L N 0.955 122.189 121.223 0.018 0.000 2.042 47 L HA -0.090 4.250 4.340 0.001 0.000 0.210 47 L C 2.721 179.625 176.870 0.057 0.000 1.076 47 L CA 1.488 56.370 54.840 0.069 0.000 0.749 47 L CB -1.175 40.889 42.059 0.008 0.000 0.893 47 L HN 0.455 nan 8.230 nan 0.000 0.432 48 C N -0.845 118.450 119.300 -0.008 0.000 2.413 48 C HA -0.198 4.263 4.460 0.001 0.000 0.276 48 C C 2.768 177.755 174.990 -0.005 0.000 1.236 48 C CA 1.164 60.172 59.018 -0.017 0.000 1.735 48 C CB -1.041 26.668 27.740 -0.052 0.000 2.031 48 C HN 0.580 nan 8.230 nan 0.000 0.474 49 L N 0.793 122.013 121.223 -0.006 0.000 2.056 49 L HA -0.050 4.290 4.340 0.001 0.000 0.207 49 L C 3.038 179.933 176.870 0.041 0.000 1.078 49 L CA 1.627 56.459 54.840 -0.013 0.000 0.749 49 L CB -0.955 41.072 42.059 -0.053 0.000 0.901 49 L HN 0.458 nan 8.230 nan 0.000 0.433 50 A N 0.149 123.044 122.820 0.124 0.000 1.933 50 A HA -0.168 4.153 4.320 0.001 0.000 0.218 50 A C 2.498 180.155 177.584 0.122 0.000 1.175 50 A CA 1.729 53.900 52.037 0.224 0.000 0.628 50 A CB -0.577 18.726 19.000 0.505 0.000 0.814 50 A HN 0.413 nan 8.150 nan 0.000 0.444 51 A N -1.331 121.534 122.820 0.075 0.000 1.969 51 A HA -0.152 4.168 4.320 0.001 0.000 0.218 51 A C 2.342 179.914 177.584 -0.020 0.000 1.169 51 A CA 1.518 53.554 52.037 -0.001 0.000 0.635 51 A CB -1.317 17.681 19.000 -0.002 0.000 0.810 51 A HN 0.709 nan 8.150 nan 0.000 0.445 52 C N -0.087 119.212 119.300 -0.001 0.000 2.436 52 C HA -0.122 4.338 4.460 0.001 0.000 0.277 52 C C 2.625 177.613 174.990 -0.004 0.000 1.241 52 C CA 1.595 60.608 59.018 -0.009 0.000 1.721 52 C CB -1.231 26.500 27.740 -0.014 0.000 2.043 52 C HN 0.700 nan 8.230 nan 0.000 0.472 53 E N 0.045 120.253 120.200 0.013 0.000 2.051 53 E HA -0.239 4.112 4.350 0.001 0.000 0.192 53 E C 1.989 178.587 176.600 -0.003 0.000 0.991 53 E CA 1.374 57.785 56.400 0.019 0.000 0.799 53 E CB -0.456 29.283 29.700 0.065 0.000 0.748 53 E HN 0.648 nan 8.360 nan 0.000 0.449 54 L N 1.315 122.527 121.223 -0.018 0.000 2.051 54 L HA -0.178 4.162 4.340 0.001 0.000 0.214 54 L C 2.337 179.176 176.870 -0.051 0.000 1.076 54 L CA 1.651 56.454 54.840 -0.062 0.000 0.758 54 L CB -0.296 41.686 42.059 -0.128 0.000 0.890 54 L HN 0.127 nan 8.230 nan 0.000 0.433 55 V N -3.173 116.715 119.914 -0.044 0.000 3.623 55 V HA 0.482 4.603 4.120 0.001 0.000 0.271 55 V C 1.474 177.578 176.094 0.017 0.000 1.248 55 V CA 0.574 62.871 62.300 -0.004 0.000 1.156 55 V CB -0.424 31.396 31.823 -0.005 0.000 0.870 55 V HN 0.663 nan 8.190 nan 0.000 0.453 56 G N -0.893 107.910 108.800 0.006 0.000 2.211 56 G HA2 -0.088 3.872 3.960 0.001 0.000 0.201 56 G HA3 -0.088 3.872 3.960 0.001 0.000 0.201 56 G C 0.628 175.531 174.900 0.006 0.000 0.997 56 G CA -0.105 45.001 45.100 0.009 0.000 0.652 56 G HN 1.317 nan 8.290 nan 0.000 0.500 57 G N -0.258 108.544 108.800 0.003 0.000 2.634 57 G HA2 0.441 4.401 3.960 0.001 0.000 0.255 57 G HA3 0.441 4.401 3.960 0.001 0.000 0.255 57 G C -0.405 174.493 174.900 -0.003 0.000 1.205 57 G CA 0.462 45.562 45.100 -0.000 0.000 0.884 57 G HN 0.293 nan 8.290 nan 0.000 0.549 58 D N -0.644 119.753 120.400 -0.006 0.000 2.255 58 D HA 0.083 4.723 4.640 0.001 0.000 0.249 58 D C 1.454 177.743 176.300 -0.019 0.000 1.078 58 D CA -0.573 53.422 54.000 -0.008 0.000 0.896 58 D CB 1.232 42.028 40.800 -0.007 0.000 1.194 58 D HN 0.428 nan 8.370 nan 0.000 0.429 59 R N 1.632 122.119 120.500 -0.022 0.000 2.119 59 R HA -0.210 4.130 4.340 0.001 0.000 0.246 59 R C 2.107 178.369 176.300 -0.065 0.000 1.146 59 R CA 2.321 58.395 56.100 -0.043 0.000 0.962 59 R CB -0.214 30.057 30.300 -0.048 0.000 0.863 59 R HN 0.528 nan 8.270 nan 0.000 0.442 60 S N 0.007 115.676 115.700 -0.052 0.000 2.419 60 S HA -0.174 4.297 4.470 0.001 0.000 0.233 60 S C 1.700 176.257 174.600 -0.070 0.000 1.016 60 S CA 1.084 59.245 58.200 -0.064 0.000 0.974 60 S CB -0.211 62.976 63.200 -0.021 0.000 0.786 60 S HN 0.514 nan 8.310 nan 0.000 0.492 61 Q N 0.604 120.375 119.800 -0.048 0.000 2.439 61 Q HA 0.141 4.482 4.340 0.001 0.000 0.211 61 Q C 1.661 177.627 176.000 -0.057 0.000 0.978 61 Q CA 1.123 56.902 55.803 -0.040 0.000 0.897 61 Q CB -0.240 28.484 28.738 -0.024 0.000 0.956 61 Q HN 0.828 nan 8.270 nan 0.000 0.483 62 A N -0.740 122.029 122.820 -0.084 0.000 2.585 62 A HA 0.140 4.460 4.320 0.001 0.000 0.266 62 A C 1.380 178.867 177.584 -0.162 0.000 1.178 62 A CA -0.234 51.745 52.037 -0.096 0.000 0.966 62 A CB 0.199 19.158 19.000 -0.068 0.000 1.170 62 A HN 0.182 nan 8.150 nan 0.000 0.558 63 M N 0.649 120.107 119.600 -0.236 0.000 2.132 63 M HA 0.063 4.544 4.480 0.001 0.000 0.263 63 M C 2.053 178.027 176.300 -0.543 0.000 1.065 63 M CA 1.977 57.014 55.300 -0.438 0.000 1.122 63 M CB -0.696 31.563 32.600 -0.569 0.000 1.365 63 M HN 0.407 nan 8.290 nan 0.000 0.411 64 A N -0.150 122.441 122.820 -0.382 0.000 1.883 64 A HA -0.018 4.302 4.320 0.001 0.000 0.217 64 A C 2.392 179.882 177.584 -0.156 0.000 1.186 64 A CA 2.340 54.248 52.037 -0.216 0.000 0.624 64 A CB -1.512 17.450 19.000 -0.063 0.000 0.822 64 A HN 0.646 nan 8.150 nan 0.000 0.444 65 A N -0.296 122.445 122.820 -0.131 0.000 1.902 65 A HA 0.165 4.485 4.320 0.001 0.000 0.217 65 A C 2.504 180.025 177.584 -0.106 0.000 1.181 65 A CA 2.116 54.095 52.037 -0.097 0.000 0.623 65 A CB -0.991 17.968 19.000 -0.068 0.000 0.818 65 A HN 1.076 nan 8.150 nan 0.000 0.443 66 A N -0.159 122.584 122.820 -0.129 0.000 1.902 66 A HA 0.172 4.493 4.320 0.001 0.000 0.217 66 A C 2.500 180.042 177.584 -0.070 0.000 1.181 66 A CA 2.069 54.042 52.037 -0.106 0.000 0.623 66 A CB -0.983 17.941 19.000 -0.126 0.000 0.818 66 A HN 1.038 nan 8.150 nan 0.000 0.443 67 A N -0.218 122.549 122.820 -0.089 0.000 1.930 67 A HA 0.212 4.533 4.320 0.001 0.000 0.217 67 A C 2.480 180.064 177.584 -0.001 0.000 1.175 67 A CA 1.901 53.954 52.037 0.025 0.000 0.627 67 A CB -0.951 18.143 19.000 0.157 0.000 0.815 67 A HN 1.038 nan 8.150 nan 0.000 0.443 68 A N -0.043 122.722 122.820 -0.091 0.000 1.933 68 A HA -0.083 4.237 4.320 0.001 0.000 0.218 68 A C 2.097 179.574 177.584 -0.178 0.000 1.175 68 A CA 1.520 53.441 52.037 -0.194 0.000 0.628 68 A CB -0.574 18.260 19.000 -0.276 0.000 0.814 68 A HN 0.505 nan 8.150 nan 0.000 0.444 69 I N -1.508 118.997 120.570 -0.109 0.000 2.252 69 I HA -0.242 3.929 4.170 0.001 0.000 0.245 69 I C 2.509 178.596 176.117 -0.049 0.000 1.102 69 I CA 1.727 62.977 61.300 -0.084 0.000 1.385 69 I CB -0.448 37.506 38.000 -0.077 0.000 1.064 69 I HN 0.561 nan 8.210 nan 0.000 0.414 70 H N 1.440 120.468 119.070 -0.070 0.000 2.319 70 H HA -0.160 4.396 4.556 0.001 0.000 0.299 70 H C 2.125 177.442 175.328 -0.018 0.000 1.092 70 H CA 1.867 57.902 56.048 -0.021 0.000 1.302 70 H CB -0.273 29.458 29.762 -0.052 0.000 1.373 70 H HN 0.166 nan 8.280 nan 0.000 0.497 71 L N -0.651 120.447 121.223 -0.208 0.000 2.042 71 L HA -0.184 4.157 4.340 0.001 0.000 0.210 71 L C 2.612 179.336 176.870 -0.243 0.000 1.076 71 L CA 1.166 55.864 54.840 -0.236 0.000 0.749 71 L CB -0.453 41.544 42.059 -0.104 0.000 0.893 71 L HN 0.213 nan 8.230 nan 0.000 0.432 72 V N -0.594 119.201 119.914 -0.197 0.000 2.343 72 V HA -0.327 3.793 4.120 0.001 0.000 0.247 72 V C 2.482 178.502 176.094 -0.123 0.000 1.051 72 V CA 2.197 64.407 62.300 -0.151 0.000 1.036 72 V CB -0.727 31.027 31.823 -0.115 0.000 0.654 72 V HN 0.563 nan 8.190 nan 0.000 0.451 73 H N 0.930 119.875 119.070 -0.207 0.000 2.321 73 H HA -0.101 4.455 4.556 0.000 0.000 0.300 73 H C 2.097 177.320 175.328 -0.176 0.000 1.087 73 H CA 2.070 58.019 56.048 -0.166 0.000 1.319 73 H CB -0.315 29.350 29.762 -0.161 0.000 1.379 73 H HN 0.323 nan 8.280 nan 0.000 0.501 74 A N 1.070 123.558 122.820 -0.553 0.000 1.902 74 A HA -0.065 4.255 4.320 0.001 0.000 0.217 74 A C 2.657 180.075 177.584 -0.278 0.000 1.181 74 A CA 1.844 53.581 52.037 -0.501 0.000 0.623 74 A CB -1.418 17.277 19.000 -0.509 0.000 0.818 74 A HN 0.669 nan 8.150 nan 0.000 0.443 75 A N -0.143 122.512 122.820 -0.276 0.000 1.902 75 A HA 0.160 4.481 4.320 0.001 0.000 0.217 75 A C 2.514 179.899 177.584 -0.331 0.000 1.181 75 A CA 2.110 53.961 52.037 -0.311 0.000 0.623 75 A CB -1.040 17.778 19.000 -0.303 0.000 0.818 75 A HN 1.079 nan 8.150 nan 0.000 0.443 76 A N -1.561 121.131 122.820 -0.215 0.000 1.933 76 A HA -0.110 4.211 4.320 0.001 0.000 0.218 76 A C 2.124 179.668 177.584 -0.066 0.000 1.175 76 A CA 1.681 53.646 52.037 -0.121 0.000 0.628 76 A CB -0.811 18.147 19.000 -0.070 0.000 0.814 76 A HN 0.733 nan 8.150 nan 0.000 0.444 77 Y N 0.644 120.819 120.300 -0.208 0.000 2.097 77 Y HA -0.215 4.335 4.550 0.001 0.000 0.282 77 Y C 2.382 178.331 175.900 0.082 0.000 1.152 77 Y CA 2.096 60.142 58.100 -0.091 0.000 1.136 77 Y CB -0.502 37.788 38.460 -0.283 0.000 0.975 77 Y HN 0.069 nan 8.280 nan 0.000 0.498 78 V N 0.566 120.526 119.914 0.077 0.000 2.231 78 V HA -0.415 3.705 4.120 0.001 0.000 0.248 78 V C 2.251 178.423 176.094 0.130 0.000 1.054 78 V CA 2.575 64.932 62.300 0.095 0.000 1.015 78 V CB -1.037 30.830 31.823 0.073 0.000 0.638 78 V HN 0.567 nan 8.190 nan 0.000 0.444 79 H N 0.197 119.257 119.070 -0.016 0.000 2.390 79 H HA -0.213 4.343 4.556 0.000 0.000 0.298 79 H C 2.328 177.610 175.328 -0.076 0.000 1.106 79 H CA 1.476 57.503 56.048 -0.035 0.000 1.297 79 H CB 0.084 29.825 29.762 -0.035 0.000 1.375 79 H HN 0.710 nan 8.280 nan 0.000 0.509 80 E N 0.721 120.909 120.200 -0.020 0.000 2.478 80 E HA -0.127 4.223 4.350 0.001 0.000 0.198 80 E C 0.310 176.705 176.600 -0.340 0.000 1.046 80 E CA 0.899 57.185 56.400 -0.190 0.000 0.870 80 E CB 0.016 29.548 29.700 -0.280 0.000 0.818 80 E HN 0.626 nan 8.360 nan 0.000 0.527 81 H N 0.266 119.277 119.070 -0.097 0.000 2.490 81 H HA 0.345 4.902 4.556 0.001 0.000 0.285 81 H C -0.744 174.620 175.328 0.059 0.000 1.127 81 H CA -0.409 55.616 56.048 -0.038 0.000 0.993 81 H CB 0.307 30.002 29.762 -0.113 0.000 1.653 81 H HN 0.042 nan 8.280 nan 0.000 0.557 82 L N 2.175 123.435 121.223 0.061 0.000 2.290 82 L HA 0.291 4.631 4.340 0.001 0.000 0.284 82 L C -2.088 174.756 176.870 -0.043 0.000 1.078 82 L CA -2.072 52.759 54.840 -0.015 0.000 0.815 82 L CB 1.136 43.170 42.059 -0.042 0.000 1.162 82 L HN 0.058 nan 8.230 nan 0.000 0.435 83 P HA 0.145 nan 4.420 nan 0.000 0.269 83 P C -1.019 176.249 177.300 -0.055 0.000 1.252 83 P CA 0.170 63.229 63.100 -0.068 0.000 0.780 83 P CB 0.322 31.950 31.700 -0.120 0.000 0.829 84 L N 2.584 123.787 121.223 -0.033 0.000 2.307 84 L HA 0.332 4.672 4.340 0.001 0.000 0.284 84 L C 1.910 178.766 176.870 -0.023 0.000 1.023 84 L CA -0.481 54.339 54.840 -0.033 0.000 0.810 84 L CB 1.571 43.611 42.059 -0.031 0.000 1.231 84 L HN 0.313 nan 8.230 nan 0.000 0.423 85 T N -2.374 112.165 114.554 -0.024 0.000 2.915 85 T HA -0.146 4.204 4.350 0.001 0.000 0.269 85 T C 1.047 175.739 174.700 -0.013 0.000 1.071 85 T CA 1.328 63.418 62.100 -0.017 0.000 1.132 85 T CB -0.148 68.709 68.868 -0.017 0.000 0.878 85 T HN 0.749 nan 8.240 nan 0.000 0.479 86 D N 0.541 120.932 120.400 -0.014 0.000 2.328 86 D HA 0.196 4.837 4.640 0.001 0.000 0.221 86 D C 1.556 177.850 176.300 -0.010 0.000 1.072 86 D CA 0.418 54.411 54.000 -0.011 0.000 0.850 86 D CB -1.007 39.786 40.800 -0.011 0.000 0.922 86 D HN 0.579 nan 8.370 nan 0.000 0.516 87 G N 0.883 109.677 108.800 -0.010 0.000 2.321 87 G HA2 -0.385 3.576 3.960 0.001 0.000 0.287 87 G HA3 -0.385 3.576 3.960 0.001 0.000 0.287 87 G C 1.135 176.029 174.900 -0.010 0.000 1.018 87 G CA 1.121 46.217 45.100 -0.008 0.000 0.855 87 G HN 0.595 nan 8.290 nan 0.000 0.507 88 S N -1.074 114.619 115.700 -0.012 0.000 2.371 88 S HA 0.055 4.526 4.470 0.001 0.000 0.224 88 S C 1.325 175.915 174.600 -0.016 0.000 1.029 88 S CA 1.003 59.196 58.200 -0.012 0.000 0.978 88 S CB 0.176 63.372 63.200 -0.008 0.000 0.833 88 S HN 0.713 nan 8.310 nan 0.000 0.466 89 R N 3.509 123.998 120.500 -0.018 0.000 2.308 89 R HA 0.304 4.644 4.340 0.001 0.000 0.305 89 R C -2.501 173.788 176.300 -0.018 0.000 1.053 89 R CA -2.039 54.047 56.100 -0.023 0.000 0.957 89 R CB 0.373 30.655 30.300 -0.030 0.000 1.022 89 R HN 0.217 nan 8.270 nan 0.000 0.461 90 P HA -0.096 nan 4.420 nan 0.000 0.263 90 P C -0.373 176.927 177.300 0.001 0.000 1.175 90 P CA 0.023 63.120 63.100 -0.006 0.000 0.761 90 P CB 0.495 32.196 31.700 0.001 0.000 0.794 91 V N 3.823 123.742 119.914 0.008 0.000 2.420 91 V HA -0.048 4.073 4.120 0.001 0.000 0.274 91 V C 1.279 177.389 176.094 0.027 0.000 1.003 91 V CA 0.461 62.772 62.300 0.018 0.000 1.092 91 V CB -0.773 31.060 31.823 0.016 0.000 1.002 91 V HN 0.714 nan 8.190 nan 0.000 0.473 92 S N 6.095 121.817 115.700 0.037 0.000 2.430 92 S HA 0.233 4.704 4.470 0.001 0.000 0.282 92 S C 1.101 175.742 174.600 0.067 0.000 1.186 92 S CA -0.746 57.487 58.200 0.054 0.000 1.060 92 S CB 0.913 64.153 63.200 0.066 0.000 0.966 92 S HN 0.597 nan 8.310 nan 0.000 0.501 93 K N 2.568 122.999 120.400 0.052 0.000 2.020 93 K HA -0.054 4.266 4.320 0.001 0.000 0.212 93 K C -1.195 175.439 176.600 0.056 0.000 1.050 93 K CA 1.048 57.361 56.287 0.044 0.000 0.929 93 K CB -1.738 30.778 32.500 0.027 0.000 0.714 93 K HN 0.623 nan 8.250 nan 0.000 0.443 94 P HA 0.135 nan 4.420 nan 0.000 0.263 94 P C -1.203 176.148 177.300 0.085 0.000 1.601 94 P CA 0.086 63.231 63.100 0.075 0.000 1.161 94 P CB 0.183 31.941 31.700 0.096 0.000 1.730 95 A N 4.931 127.784 122.820 0.054 0.000 2.350 95 A HA 0.262 4.582 4.320 0.001 0.000 0.293 95 A C 0.366 177.916 177.584 -0.057 0.000 1.231 95 A CA -0.589 51.474 52.037 0.044 0.000 0.883 95 A CB -0.419 18.612 19.000 0.052 0.000 1.133 95 A HN 0.580 nan 8.150 nan 0.000 0.533 96 I N 1.973 122.441 120.570 -0.169 0.000 2.754 96 I HA 0.075 4.245 4.170 0.001 0.000 0.285 96 I C 0.394 176.241 176.117 -0.449 0.000 1.166 96 I CA 0.328 61.440 61.300 -0.312 0.000 1.417 96 I CB 0.640 38.317 38.000 -0.538 0.000 1.382 96 I HN 0.640 nan 8.210 nan 0.000 0.588 97 Q N 6.001 125.610 119.800 -0.320 0.000 2.368 97 Q HA 0.284 4.624 4.340 0.001 0.000 0.237 97 Q C -0.926 174.821 176.000 -0.422 0.000 0.987 97 Q CA 0.094 55.721 55.803 -0.294 0.000 0.896 97 Q CB 0.716 29.399 28.738 -0.091 0.000 1.241 97 Q HN 0.572 nan 8.270 nan 0.000 0.485 98 H N 1.166 120.273 119.070 0.062 0.000 2.708 98 H HA 0.163 4.719 4.556 0.001 0.000 0.320 98 H C 0.373 175.720 175.328 0.031 0.000 0.991 98 H CA -0.328 55.772 56.048 0.086 0.000 1.243 98 H CB 1.466 31.276 29.762 0.080 0.000 1.446 98 H HN 0.605 nan 8.280 nan 0.000 0.502 99 K N 2.941 123.402 120.400 0.101 0.000 2.305 99 K HA 0.016 4.336 4.320 0.001 0.000 0.199 99 K C -0.543 175.814 176.600 -0.405 0.000 1.047 99 K CA 0.880 57.031 56.287 -0.227 0.000 0.976 99 K CB 0.489 32.671 32.500 -0.530 0.000 0.765 99 K HN 0.311 nan 8.250 nan 0.000 0.474 100 Y N -0.771 119.596 120.300 0.112 0.000 2.598 100 Y HA 0.472 5.022 4.550 0.001 0.000 0.340 100 Y C 0.716 176.656 175.900 0.067 0.000 1.038 100 Y CA -1.054 57.093 58.100 0.077 0.000 1.100 100 Y CB 1.411 39.923 38.460 0.086 0.000 1.281 100 Y HN -0.061 nan 8.280 nan 0.000 0.488 101 G N 0.919 109.844 108.800 0.207 0.000 2.539 101 G HA2 0.292 4.252 3.960 0.001 0.000 0.258 101 G HA3 0.292 4.252 3.960 0.001 0.000 0.258 101 G C -2.062 172.869 174.900 0.052 0.000 1.202 101 G CA -1.156 43.997 45.100 0.088 0.000 0.851 101 G HN 0.402 nan 8.290 nan 0.000 0.556 102 P HA -0.233 nan 4.420 nan 0.000 0.216 102 P C 1.920 179.212 177.300 -0.014 0.000 1.167 102 P CA 1.858 64.928 63.100 -0.051 0.000 0.914 102 P CB 0.065 31.720 31.700 -0.075 0.000 0.793 103 N N -0.410 118.284 118.700 -0.011 0.000 2.094 103 N HA -0.144 4.596 4.740 0.001 0.000 0.191 103 N C 1.436 176.946 175.510 -0.001 0.000 1.023 103 N CA 1.914 54.958 53.050 -0.011 0.000 0.857 103 N CB -1.608 36.874 38.487 -0.009 0.000 1.013 103 N HN 0.076 nan 8.380 nan 0.000 0.426 104 V N 0.891 120.816 119.914 0.018 0.000 2.453 104 V HA -0.107 4.013 4.120 0.001 0.000 0.247 104 V C 2.379 178.471 176.094 -0.005 0.000 1.048 104 V CA 1.643 63.940 62.300 -0.005 0.000 1.049 104 V CB -0.629 31.204 31.823 0.016 0.000 0.672 104 V HN 0.315 nan 8.190 nan 0.000 0.457 105 E N 0.072 120.307 120.200 0.058 0.000 2.028 105 E HA -0.238 4.112 4.350 0.001 0.000 0.191 105 E C 2.168 178.843 176.600 0.126 0.000 0.988 105 E CA 1.396 57.856 56.400 0.100 0.000 0.799 105 E CB -0.265 29.522 29.700 0.146 0.000 0.755 105 E HN 0.418 nan 8.360 nan 0.000 0.447 106 L N 1.255 122.533 121.223 0.092 0.000 1.990 106 L HA -0.225 4.116 4.340 0.001 0.000 0.213 106 L C 2.173 179.142 176.870 0.164 0.000 1.072 106 L CA 1.687 56.578 54.840 0.085 0.000 0.755 106 L CB -0.318 41.692 42.059 -0.081 0.000 0.889 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 L N -1.488 119.767 121.223 0.053 0.000 2.141 107 L HA -0.176 4.165 4.340 0.001 0.000 0.209 107 L C 2.332 179.206 176.870 0.007 0.000 1.094 107 L CA 1.500 56.356 54.840 0.026 0.000 0.763 107 L CB -1.086 40.960 42.059 -0.021 0.000 0.908 107 L HN 0.306 nan 8.230 nan 0.000 0.437 108 T N -0.163 114.381 114.554 -0.016 0.000 2.777 108 T HA -0.101 4.250 4.350 0.001 0.000 0.266 108 T C 1.922 176.592 174.700 -0.050 0.000 1.040 108 T CA 1.305 63.364 62.100 -0.068 0.000 1.141 108 T CB -0.496 68.313 68.868 -0.100 0.000 0.868 108 T HN 0.548 nan 8.240 nan 0.000 0.444 109 G N 1.729 110.524 108.800 -0.009 0.000 2.469 109 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 109 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 109 G C 1.231 176.071 174.900 -0.100 0.000 1.136 109 G CA 1.032 46.029 45.100 -0.172 0.000 0.759 109 G HN 0.397 nan 8.290 nan 0.000 0.562 110 D N 0.252 120.686 120.400 0.056 0.000 2.312 110 D HA 0.013 4.653 4.640 0.001 0.000 0.211 110 D C 2.503 178.818 176.300 0.026 0.000 0.964 110 D CA 1.002 55.040 54.000 0.063 0.000 0.877 110 D CB -0.303 40.548 40.800 0.086 0.000 0.924 110 D HN 0.362 nan 8.370 nan 0.000 0.515 111 G N -0.049 108.745 108.800 -0.010 0.000 2.662 111 G HA2 -0.008 3.952 3.960 0.001 0.000 0.212 111 G HA3 -0.008 3.952 3.960 0.001 0.000 0.212 111 G C 1.675 176.580 174.900 0.010 0.000 1.141 111 G CA -0.156 44.934 45.100 -0.018 0.000 0.797 111 G HN 0.207 nan 8.290 nan 0.000 0.531 112 I N 0.484 121.041 120.570 -0.022 0.000 2.233 112 I HA -0.099 4.072 4.170 0.001 0.000 0.243 112 I C 2.717 178.844 176.117 0.016 0.000 1.093 112 I CA 0.358 61.657 61.300 -0.002 0.000 1.380 112 I CB -0.088 37.862 38.000 -0.083 0.000 1.067 112 I HN -0.017 nan 8.210 nan 0.000 0.413 113 V N 2.103 121.999 119.914 -0.029 0.000 2.252 113 V HA -0.192 3.928 4.120 0.001 0.000 0.249 113 V C -0.380 175.716 176.094 0.004 0.000 1.056 113 V CA 2.229 64.501 62.300 -0.047 0.000 1.022 113 V CB -2.167 29.671 31.823 0.024 0.000 0.641 113 V HN 0.355 nan 8.190 nan 0.000 0.445 114 P HA -0.178 nan 4.420 nan 0.000 0.223 114 P C 1.700 179.104 177.300 0.173 0.000 1.151 114 P CA 1.400 64.644 63.100 0.240 0.000 0.787 114 P CB -0.167 31.653 31.700 0.200 0.000 0.788 115 F N 1.395 121.339 119.950 -0.010 0.000 2.234 115 F HA -0.045 4.482 4.527 0.001 0.000 0.299 115 F C 2.320 178.085 175.800 -0.058 0.000 1.087 115 F CA 1.335 59.330 58.000 -0.008 0.000 1.340 115 F CB -0.539 38.455 39.000 -0.009 0.000 1.031 115 F HN -0.084 nan 8.300 nan 0.000 0.500 116 G N 0.031 108.687 108.800 -0.240 0.000 2.446 116 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 116 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 116 G C 1.382 176.016 174.900 -0.442 0.000 1.168 116 G CA 0.959 45.800 45.100 -0.431 0.000 0.771 116 G HN 0.345 nan 8.290 nan 0.000 0.551 117 F N 0.844 120.747 119.950 -0.079 0.000 2.259 117 F HA 0.117 4.644 4.527 0.001 0.000 0.298 117 F C 2.471 178.218 175.800 -0.088 0.000 1.088 117 F CA 0.922 58.885 58.000 -0.063 0.000 1.358 117 F CB -0.444 38.538 39.000 -0.030 0.000 1.040 117 F HN 0.239 nan 8.300 nan 0.000 0.505 118 E N 0.746 120.946 120.200 -0.000 0.000 2.031 118 E HA -0.192 4.158 4.350 0.001 0.000 0.193 118 E C 2.286 178.783 176.600 -0.173 0.000 0.994 118 E CA 1.174 57.534 56.400 -0.068 0.000 0.800 118 E CB -0.258 29.389 29.700 -0.089 0.000 0.752 118 E HN 0.348 nan 8.360 nan 0.000 0.447 119 L N 0.588 121.583 121.223 -0.379 0.000 2.043 119 L HA -0.254 4.086 4.340 0.001 0.000 0.212 119 L C 2.660 179.477 176.870 -0.088 0.000 1.075 119 L CA 1.019 55.699 54.840 -0.266 0.000 0.752 119 L CB -0.435 41.462 42.059 -0.270 0.000 0.891 119 L HN 0.255 nan 8.230 nan 0.000 0.432 120 L N -0.605 120.577 121.223 -0.067 0.000 2.017 120 L HA -0.192 4.149 4.340 0.001 0.000 0.208 120 L C 2.858 179.738 176.870 0.017 0.000 1.073 120 L CA 1.316 56.153 54.840 -0.005 0.000 0.745 120 L CB -0.639 41.442 42.059 0.037 0.000 0.894 120 L HN 0.231 nan 8.230 nan 0.000 0.432 121 A N -0.045 122.794 122.820 0.031 0.000 1.902 121 A HA -0.122 4.198 4.320 0.001 0.000 0.217 121 A C 2.294 179.889 177.584 0.018 0.000 1.181 121 A CA 1.634 53.690 52.037 0.030 0.000 0.623 121 A CB -1.249 17.774 19.000 0.038 0.000 0.818 121 A HN 0.455 nan 8.150 nan 0.000 0.443 122 G N -0.343 108.459 108.800 0.005 0.000 2.679 122 G HA2 0.000 3.961 3.960 0.001 0.000 0.212 122 G HA3 0.000 3.961 3.960 0.001 0.000 0.212 122 G C 1.477 176.387 174.900 0.017 0.000 1.137 122 G CA 1.256 46.360 45.100 0.007 0.000 0.787 122 G HN 0.830 nan 8.290 nan 0.000 0.534 123 S N -0.441 115.271 115.700 0.020 0.000 2.575 123 S HA 0.255 4.725 4.470 0.001 0.000 0.215 123 S C 0.579 175.192 174.600 0.022 0.000 0.966 123 S CA -0.405 57.814 58.200 0.032 0.000 0.911 123 S CB 0.369 63.588 63.200 0.031 0.000 0.780 123 S HN -0.060 nan 8.310 nan 0.000 0.514 124 V N 3.623 123.548 119.914 0.019 0.000 2.450 124 V HA 0.138 4.259 4.120 0.001 0.000 0.281 124 V C 0.188 176.291 176.094 0.017 0.000 1.019 124 V CA -0.070 62.240 62.300 0.016 0.000 1.062 124 V CB 0.422 32.254 31.823 0.015 0.000 0.979 124 V HN 0.422 nan 8.190 nan 0.000 0.477 125 D N 8.870 129.279 120.400 0.015 0.000 2.347 125 D HA 0.217 4.858 4.640 0.001 0.000 0.235 125 D C -1.086 175.221 176.300 0.012 0.000 1.149 125 D CA -2.155 51.854 54.000 0.015 0.000 0.850 125 D CB 1.944 42.753 40.800 0.014 0.000 1.061 125 D HN 0.258 nan 8.370 nan 0.000 0.487 126 P HA -0.142 nan 4.420 nan 0.000 0.221 126 P C 0.821 178.126 177.300 0.010 0.000 1.145 126 P CA 0.696 63.803 63.100 0.011 0.000 0.795 126 P CB 0.234 31.940 31.700 0.011 0.000 0.775 127 A N -0.794 122.032 122.820 0.010 0.000 2.208 127 A HA 0.016 4.336 4.320 0.001 0.000 0.209 127 A C 1.202 178.791 177.584 0.008 0.000 1.161 127 A CA 0.394 52.436 52.037 0.009 0.000 0.782 127 A CB -0.343 18.662 19.000 0.009 0.000 0.816 127 A HN -0.011 nan 8.150 nan 0.000 0.477 128 R N 0.638 121.144 120.500 0.009 0.000 2.239 128 R HA 0.225 4.565 4.340 0.001 0.000 0.332 128 R C 1.067 177.372 176.300 0.008 0.000 0.988 128 R CA 0.518 56.623 56.100 0.008 0.000 0.859 128 R CB 0.337 30.641 30.300 0.008 0.000 1.148 128 R HN 0.461 nan 8.270 nan 0.000 0.482 129 T N -1.947 112.612 114.554 0.007 0.000 2.929 129 T HA -0.096 4.254 4.350 0.001 0.000 0.271 129 T C 0.756 175.460 174.700 0.007 0.000 1.085 129 T CA 1.078 63.182 62.100 0.007 0.000 1.125 129 T CB 0.127 68.999 68.868 0.006 0.000 0.874 129 T HN 0.299 nan 8.240 nan 0.000 0.494 130 D N 0.873 121.277 120.400 0.007 0.000 2.339 130 D HA 0.074 4.715 4.640 0.001 0.000 0.217 130 D C 1.240 177.544 176.300 0.007 0.000 1.050 130 D CA 0.169 54.173 54.000 0.007 0.000 0.856 130 D CB -0.052 40.753 40.800 0.008 0.000 0.922 130 D HN 0.340 nan 8.370 nan 0.000 0.518 131 D N 1.015 121.420 120.400 0.007 0.000 2.106 131 D HA -0.129 4.512 4.640 0.001 0.000 0.191 131 D C -0.771 175.534 176.300 0.008 0.000 0.997 131 D CA 1.158 55.163 54.000 0.007 0.000 0.834 131 D CB -1.037 39.768 40.800 0.008 0.000 0.956 131 D HN 0.218 nan 8.370 nan 0.000 0.448 132 P HA -0.102 nan 4.420 nan 0.000 0.213 132 P C 0.912 178.216 177.300 0.008 0.000 1.170 132 P CA 1.363 64.468 63.100 0.008 0.000 0.898 132 P CB 0.028 31.733 31.700 0.007 0.000 0.787 133 D N -0.848 119.557 120.400 0.007 0.000 2.123 133 D HA -0.153 4.488 4.640 0.001 0.000 0.196 133 D C 2.010 178.315 176.300 0.009 0.000 0.992 133 D CA 1.054 55.058 54.000 0.007 0.000 0.833 133 D CB -0.325 40.479 40.800 0.007 0.000 0.954 133 D HN 0.225 nan 8.370 nan 0.000 0.455 134 R N 0.408 120.914 120.500 0.009 0.000 2.090 134 R HA 0.028 4.368 4.340 0.001 0.000 0.228 134 R C 2.565 178.872 176.300 0.011 0.000 1.110 134 R CA 0.482 56.588 56.100 0.009 0.000 0.973 134 R CB -0.240 30.065 30.300 0.007 0.000 0.869 134 R HN 0.290 nan 8.270 nan 0.000 0.440 135 I N 0.895 121.472 120.570 0.012 0.000 2.353 135 I HA -0.213 3.957 4.170 0.001 0.000 0.248 135 I C 2.381 178.513 176.117 0.026 0.000 1.119 135 I CA 0.558 61.869 61.300 0.019 0.000 1.417 135 I CB -0.256 37.755 38.000 0.018 0.000 1.078 135 I HN 0.078 nan 8.210 nan 0.000 0.421 136 L N 1.284 122.517 121.223 0.016 0.000 2.012 136 L HA -0.210 4.130 4.340 0.001 0.000 0.210 136 L C 2.638 179.515 176.870 0.011 0.000 1.073 136 L CA 1.871 56.717 54.840 0.010 0.000 0.748 136 L CB -0.790 41.270 42.059 0.002 0.000 0.891 136 L HN 0.082 nan 8.230 nan 0.000 0.431 137 R N -1.102 119.405 120.500 0.012 0.000 2.083 137 R HA -0.149 4.191 4.340 0.001 0.000 0.237 137 R C 2.147 178.460 176.300 0.021 0.000 1.137 137 R CA 1.898 58.005 56.100 0.012 0.000 0.951 137 R CB -0.365 29.942 30.300 0.012 0.000 0.851 137 R HN 0.363 nan 8.270 nan 0.000 0.434 138 V N 1.160 121.091 119.914 0.028 0.000 2.490 138 V HA -0.251 3.870 4.120 0.001 0.000 0.250 138 V C 2.253 178.395 176.094 0.080 0.000 1.061 138 V CA 1.626 63.950 62.300 0.040 0.000 1.064 138 V CB -0.302 31.539 31.823 0.029 0.000 0.670 138 V HN 0.354 nan 8.190 nan 0.000 0.461 139 I N -0.526 120.099 120.570 0.093 0.000 2.252 139 I HA -0.239 3.931 4.170 0.001 0.000 0.245 139 I C 2.268 178.428 176.117 0.072 0.000 1.102 139 I CA 1.730 63.120 61.300 0.151 0.000 1.385 139 I CB -0.279 37.767 38.000 0.077 0.000 1.064 139 I HN 0.258 nan 8.210 nan 0.000 0.414 140 I N 0.435 121.016 120.570 0.019 0.000 2.179 140 I HA -0.266 3.905 4.170 0.001 0.000 0.242 140 I C 2.609 178.741 176.117 0.024 0.000 1.088 140 I CA 1.259 62.557 61.300 -0.003 0.000 1.357 140 I CB -0.450 37.545 38.000 -0.009 0.000 1.051 140 I HN 0.228 nan 8.210 nan 0.000 0.409 141 E N 0.888 121.110 120.200 0.037 0.000 2.058 141 E HA -0.211 4.139 4.350 0.001 0.000 0.194 141 E C 2.295 178.928 176.600 0.055 0.000 0.997 141 E CA 1.509 57.929 56.400 0.035 0.000 0.801 141 E CB -0.233 29.483 29.700 0.027 0.000 0.746 141 E HN 0.547 nan 8.360 nan 0.000 0.450 142 I N 1.341 121.972 120.570 0.101 0.000 2.286 142 I HA -0.227 3.943 4.170 0.001 0.000 0.245 142 I C 2.627 178.861 176.117 0.196 0.000 1.104 142 I CA 1.176 62.553 61.300 0.128 0.000 1.397 142 I CB -0.299 37.782 38.000 0.135 0.000 1.072 142 I HN 0.062 nan 8.210 nan 0.000 0.417 143 S N 0.817 116.666 115.700 0.248 0.000 2.399 143 S HA -0.172 4.298 4.470 0.001 0.000 0.231 143 S C 2.120 176.761 174.600 0.069 0.000 1.022 143 S CA 0.802 59.105 58.200 0.173 0.000 0.983 143 S CB -0.425 62.718 63.200 -0.095 0.000 0.803 143 S HN 0.372 nan 8.310 nan 0.000 0.480 144 R N 1.096 121.619 120.500 0.039 0.000 2.073 144 R HA 0.176 4.516 4.340 0.001 0.000 0.229 144 R C 2.728 179.035 176.300 0.012 0.000 1.120 144 R CA 1.153 57.261 56.100 0.013 0.000 0.967 144 R CB -0.630 29.672 30.300 0.003 0.000 0.862 144 R HN 0.566 nan 8.270 nan 0.000 0.436 145 A N 0.077 122.909 122.820 0.020 0.000 1.969 145 A HA -0.034 4.287 4.320 0.001 0.000 0.218 145 A C 2.073 179.659 177.584 0.003 0.000 1.169 145 A CA 1.595 53.634 52.037 0.003 0.000 0.635 145 A CB -0.511 18.490 19.000 0.003 0.000 0.810 145 A HN 0.460 nan 8.150 nan 0.000 0.445 146 G N -0.899 107.919 108.800 0.031 0.000 3.042 146 G HA2 0.397 4.357 3.960 0.001 0.000 0.212 146 G HA3 0.397 4.357 3.960 0.001 0.000 0.212 146 G C 0.769 175.685 174.900 0.025 0.000 1.166 146 G CA 0.644 45.760 45.100 0.026 0.000 0.767 146 G HN 0.713 nan 8.290 nan 0.000 0.546 147 G N 0.588 109.401 108.800 0.022 0.000 2.535 147 G HA2 0.430 4.390 3.960 0.001 0.000 0.282 147 G HA3 0.430 4.390 3.960 0.001 0.000 0.282 147 G C -0.523 174.373 174.900 -0.008 0.000 1.350 147 G CA -0.460 44.646 45.100 0.010 0.000 1.039 147 G HN -0.041 nan 8.290 nan 0.000 0.509 148 P HA -0.119 nan 4.420 nan 0.000 0.218 148 P C 0.785 178.067 177.300 -0.030 0.000 1.146 148 P CA 1.400 64.482 63.100 -0.030 0.000 0.813 148 P CB 0.311 31.991 31.700 -0.034 0.000 0.778 149 E N -0.895 119.292 120.200 -0.022 0.000 2.476 149 E HA 0.187 4.537 4.350 0.001 0.000 0.196 149 E C 1.403 177.986 176.600 -0.027 0.000 1.029 149 E CA -0.089 56.301 56.400 -0.017 0.000 0.896 149 E CB 0.398 30.092 29.700 -0.011 0.000 1.012 149 E HN 0.279 nan 8.360 nan 0.000 0.475 150 G N 0.975 109.754 108.800 -0.034 0.000 3.345 150 G HA2 0.027 3.988 3.960 0.001 0.000 0.202 150 G HA3 0.027 3.988 3.960 0.001 0.000 0.202 150 G C 0.964 175.822 174.900 -0.071 0.000 1.740 150 G CA -0.208 44.860 45.100 -0.052 0.000 0.806 150 G HN 0.047 nan 8.290 nan 0.000 0.718 151 M N 0.022 119.582 119.600 -0.066 0.000 2.144 151 M HA -0.014 4.467 4.480 0.001 0.000 0.260 151 M C 2.418 178.675 176.300 -0.070 0.000 1.067 151 M CA 1.528 56.776 55.300 -0.087 0.000 1.095 151 M CB -0.333 32.227 32.600 -0.067 0.000 1.365 151 M HN 0.346 nan 8.290 nan 0.000 0.406 152 I N -0.653 119.894 120.570 -0.038 0.000 2.286 152 I HA -0.263 3.907 4.170 0.001 0.000 0.248 152 I C 2.294 178.412 176.117 0.001 0.000 1.115 152 I CA 1.062 62.352 61.300 -0.015 0.000 1.392 152 I CB -0.422 37.571 38.000 -0.011 0.000 1.065 152 I HN 0.306 nan 8.210 nan 0.000 0.418 153 S N 0.689 116.380 115.700 -0.015 0.000 2.382 153 S HA -0.119 4.351 4.470 0.001 0.000 0.228 153 S C 2.062 176.683 174.600 0.035 0.000 1.027 153 S CA 1.413 59.627 58.200 0.023 0.000 0.991 153 S CB -0.494 62.715 63.200 0.014 0.000 0.823 153 S HN 0.646 nan 8.310 nan 0.000 0.469 154 G N 1.284 110.050 108.800 -0.057 0.000 2.402 154 G HA2 -0.089 3.871 3.960 0.001 0.000 0.216 154 G HA3 -0.089 3.871 3.960 0.001 0.000 0.216 154 G C 1.341 176.211 174.900 -0.050 0.000 1.162 154 G CA 0.413 45.449 45.100 -0.106 0.000 0.777 154 G HN 0.425 nan 8.290 nan 0.000 0.539 155 L N -0.353 120.847 121.223 -0.039 0.000 2.046 155 L HA -0.095 4.245 4.340 0.001 0.000 0.208 155 L C 2.621 179.523 176.870 0.053 0.000 1.077 155 L CA 1.619 56.449 54.840 -0.016 0.000 0.747 155 L CB -0.429 41.619 42.059 -0.019 0.000 0.896 155 L HN 0.367 nan 8.230 nan 0.000 0.432 156 H N -0.247 118.815 119.070 -0.013 0.000 2.326 156 H HA -0.064 4.493 4.556 0.001 0.000 0.301 156 H C 2.305 177.664 175.328 0.053 0.000 1.081 156 H CA 1.357 57.414 56.048 0.015 0.000 1.334 156 H CB 0.242 30.015 29.762 0.018 0.000 1.385 156 H HN -0.035 nan 8.280 nan 0.000 0.504 157 R N 0.583 121.151 120.500 0.113 0.000 2.148 157 R HA -0.077 4.263 4.340 0.001 0.000 0.223 157 R C 2.203 178.591 176.300 0.146 0.000 1.088 157 R CA 1.102 57.273 56.100 0.119 0.000 0.985 157 R CB -0.461 29.923 30.300 0.140 0.000 0.880 157 R HN 0.634 nan 8.270 nan 0.000 0.451 158 E N 1.694 121.941 120.200 0.077 0.000 2.171 158 E HA -0.206 4.144 4.350 0.001 0.000 0.197 158 E C 0.887 177.535 176.600 0.080 0.000 0.997 158 E CA 1.311 57.764 56.400 0.090 0.000 0.810 158 E CB 0.102 29.823 29.700 0.035 0.000 0.738 158 E HN 0.441 nan 8.360 nan 0.000 0.467 159 E N -0.040 120.168 120.200 0.014 0.000 2.472 159 E HA -0.144 4.207 4.350 0.001 0.000 0.200 159 E C 1.258 177.854 176.600 -0.008 0.000 1.046 159 E CA 0.627 57.018 56.400 -0.015 0.000 0.871 159 E CB 0.075 29.732 29.700 -0.073 0.000 0.806 159 E HN 0.418 nan 8.360 nan 0.000 0.533 160 E N 0.386 120.606 120.200 0.034 0.000 2.474 160 E HA 0.089 4.439 4.350 0.001 0.000 0.194 160 E C 0.177 176.749 176.600 -0.047 0.000 1.041 160 E CA -0.166 56.226 56.400 -0.012 0.000 0.874 160 E CB 0.402 30.106 29.700 0.006 0.000 0.914 160 E HN 0.205 nan 8.360 nan 0.000 0.498 161 I N 2.285 122.891 120.570 0.061 0.000 2.517 161 I HA -0.019 4.151 4.170 0.001 0.000 0.285 161 I C -0.215 175.949 176.117 0.078 0.000 1.106 161 I CA -0.128 61.215 61.300 0.071 0.000 1.402 161 I CB 0.755 38.850 38.000 0.159 0.000 1.399 161 I HN -0.186 nan 8.210 nan 0.000 0.535 162 V N 7.339 127.278 119.914 0.041 0.000 2.348 162 V HA 0.021 4.141 4.120 0.001 0.000 0.270 162 V C 1.141 177.303 176.094 0.113 0.000 1.037 162 V CA -0.315 62.012 62.300 0.045 0.000 0.872 162 V CB 0.897 32.716 31.823 -0.008 0.000 1.002 162 V HN 0.762 nan 8.190 nan 0.000 0.464 163 D N 4.944 125.397 120.400 0.088 0.000 2.286 163 D HA -0.206 4.434 4.640 0.001 0.000 0.195 163 D C 1.517 177.796 176.300 -0.035 0.000 1.012 163 D CA 2.094 56.065 54.000 -0.049 0.000 0.901 163 D CB 0.312 41.028 40.800 -0.141 0.000 0.903 163 D HN 0.759 nan 8.370 nan 0.000 0.451 164 G N -0.338 108.474 108.800 0.020 0.000 4.110 164 G HA2 0.100 4.060 3.960 0.001 0.000 0.292 164 G HA3 0.100 4.060 3.960 0.001 0.000 0.292 164 G C 0.394 175.319 174.900 0.042 0.000 1.020 164 G CA -0.325 44.794 45.100 0.030 0.000 0.808 164 G HN 0.064 nan 8.290 nan 0.000 0.474 165 N N 0.536 119.266 118.700 0.050 0.000 2.390 165 N HA 0.122 4.862 4.740 0.001 0.000 0.259 165 N C -0.122 175.385 175.510 -0.006 0.000 1.395 165 N CA 0.096 53.155 53.050 0.015 0.000 0.852 165 N CB 0.925 39.407 38.487 -0.008 0.000 1.371 165 N HN 0.125 nan 8.380 nan 0.000 0.491 166 T N -1.595 112.973 114.554 0.024 0.000 2.861 166 T HA 0.556 4.907 4.350 0.001 0.000 0.287 166 T C 0.233 174.948 174.700 0.024 0.000 1.003 166 T CA -0.593 61.489 62.100 -0.030 0.000 0.977 166 T CB 1.278 70.097 68.868 -0.081 0.000 0.996 166 T HN 0.163 nan 8.240 nan 0.000 0.448 167 S N 3.194 118.910 115.700 0.026 0.000 2.572 167 S HA 0.155 4.625 4.470 0.001 0.000 0.267 167 S C 1.373 176.027 174.600 0.090 0.000 1.361 167 S CA -0.749 57.488 58.200 0.061 0.000 1.009 167 S CB -0.042 63.198 63.200 0.067 0.000 0.888 167 S HN 0.709 nan 8.310 nan 0.000 0.553 168 L N 0.413 121.678 121.223 0.069 0.000 2.217 168 L HA -0.047 4.293 4.340 0.001 0.000 0.211 168 L C 2.088 179.007 176.870 0.081 0.000 1.107 168 L CA 1.057 55.933 54.840 0.061 0.000 0.783 168 L CB -0.599 41.486 42.059 0.043 0.000 0.919 168 L HN 0.665 nan 8.230 nan 0.000 0.442 169 D N -0.240 120.218 120.400 0.097 0.000 2.117 169 D HA -0.208 4.432 4.640 0.001 0.000 0.197 169 D C 1.895 178.283 176.300 0.146 0.000 0.987 169 D CA 1.212 55.273 54.000 0.103 0.000 0.829 169 D CB -0.054 40.800 40.800 0.090 0.000 0.961 169 D HN 0.213 nan 8.370 nan 0.000 0.460 170 F N 0.821 120.792 119.950 0.035 0.000 2.163 170 F HA -0.137 4.391 4.527 0.000 0.000 0.297 170 F C 1.986 177.831 175.800 0.075 0.000 1.094 170 F CA 0.742 58.776 58.000 0.056 0.000 1.290 170 F CB 0.077 39.088 39.000 0.017 0.000 1.017 170 F HN -0.160 nan 8.300 nan 0.000 0.483 171 I N 0.897 121.597 120.570 0.218 0.000 2.179 171 I HA -0.277 3.894 4.170 0.001 0.000 0.242 171 I C 2.418 178.537 176.117 0.003 0.000 1.088 171 I CA 1.434 62.775 61.300 0.068 0.000 1.357 171 I CB -1.643 36.340 38.000 -0.029 0.000 1.051 171 I HN 0.321 nan 8.210 nan 0.000 0.409 172 E N 0.078 120.292 120.200 0.025 0.000 2.058 172 E HA -0.308 4.042 4.350 0.001 0.000 0.194 172 E C 2.448 179.036 176.600 -0.021 0.000 0.997 172 E CA 1.485 57.889 56.400 0.008 0.000 0.801 172 E CB -0.331 29.389 29.700 0.034 0.000 0.746 172 E HN 0.479 nan 8.360 nan 0.000 0.450 173 Y N 0.759 120.981 120.300 -0.130 0.000 2.128 173 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 173 Y C 2.143 177.918 175.900 -0.209 0.000 1.154 173 Y CA 1.659 59.648 58.100 -0.185 0.000 1.149 173 Y CB -0.404 37.889 38.460 -0.278 0.000 0.976 173 Y HN -0.088 nan 8.280 nan 0.000 0.505 174 V N -1.056 118.702 119.914 -0.259 0.000 2.392 174 V HA -0.386 3.735 4.120 0.001 0.000 0.249 174 V C 2.485 178.475 176.094 -0.174 0.000 1.059 174 V CA 1.915 64.071 62.300 -0.240 0.000 1.051 174 V CB -0.968 30.784 31.823 -0.118 0.000 0.658 174 V HN 0.652 nan 8.190 nan 0.000 0.455 175 C N -0.694 118.557 119.300 -0.082 0.000 2.467 175 C HA -0.072 4.389 4.460 0.001 0.000 0.279 175 C C 2.718 177.693 174.990 -0.024 0.000 1.347 175 C CA 0.924 59.986 59.018 0.074 0.000 1.748 175 C CB -0.789 26.985 27.740 0.055 0.000 1.977 175 C HN 0.607 nan 8.230 nan 0.000 0.501 176 K N 0.991 121.284 120.400 -0.179 0.000 2.097 176 K HA -0.159 4.161 4.320 0.001 0.000 0.205 176 K C 1.879 178.321 176.600 -0.264 0.000 1.050 176 K CA 1.427 57.584 56.287 -0.216 0.000 0.938 176 K CB -0.024 32.324 32.500 -0.254 0.000 0.718 176 K HN 0.172 nan 8.250 nan 0.000 0.442 177 K N 1.206 121.367 120.400 -0.398 0.000 2.031 177 K HA -0.064 4.256 4.320 0.001 0.000 0.205 177 K C 1.963 178.415 176.600 -0.245 0.000 1.049 177 K CA 1.398 57.475 56.287 -0.350 0.000 0.939 177 K CB -0.096 32.138 32.500 -0.444 0.000 0.717 177 K HN 0.086 nan 8.250 nan 0.000 0.438 178 K N -1.171 119.064 120.400 -0.275 0.000 2.031 178 K HA -0.109 4.211 4.320 0.001 0.000 0.205 178 K C 1.406 177.693 176.600 -0.523 0.000 1.049 178 K CA 1.522 57.559 56.287 -0.418 0.000 0.939 178 K CB 0.018 32.172 32.500 -0.577 0.000 0.717 178 K HN 0.139 nan 8.250 nan 0.000 0.438 179 Y N -1.528 118.722 120.300 -0.083 0.000 2.609 179 Y HA 0.281 4.831 4.550 0.001 0.000 0.281 179 Y C 2.300 178.141 175.900 -0.100 0.000 1.132 179 Y CA 0.173 58.230 58.100 -0.071 0.000 1.264 179 Y CB -0.569 37.771 38.460 -0.200 0.000 1.325 179 Y HN 0.107 nan 8.280 nan 0.000 0.514 180 G N 0.395 109.182 108.800 -0.021 0.000 2.446 180 G HA2 -0.307 3.653 3.960 0.001 0.000 0.217 180 G HA3 -0.307 3.653 3.960 0.001 0.000 0.217 180 G C 1.429 176.294 174.900 -0.058 0.000 1.168 180 G CA 1.479 46.517 45.100 -0.103 0.000 0.771 180 G HN 0.268 nan 8.290 nan 0.000 0.551 181 E N -0.364 119.793 120.200 -0.072 0.000 2.058 181 E HA -0.132 4.219 4.350 0.001 0.000 0.194 181 E C 2.382 178.974 176.600 -0.013 0.000 0.997 181 E CA 1.170 57.534 56.400 -0.061 0.000 0.801 181 E CB -0.301 29.354 29.700 -0.076 0.000 0.746 181 E HN 0.385 nan 8.360 nan 0.000 0.450 182 M N -0.815 118.802 119.600 0.028 0.000 2.132 182 M HA -0.097 4.383 4.480 0.001 0.000 0.263 182 M C 1.658 177.971 176.300 0.022 0.000 1.065 182 M CA 1.684 57.003 55.300 0.032 0.000 1.122 182 M CB -0.288 32.339 32.600 0.044 0.000 1.365 182 M HN 0.169 nan 8.290 nan 0.000 0.411 183 H N -0.564 118.471 119.070 -0.059 0.000 2.353 183 H HA 0.059 4.616 4.556 0.001 0.000 0.300 183 H C 1.985 177.270 175.328 -0.072 0.000 1.090 183 H CA 1.933 57.937 56.048 -0.072 0.000 1.327 183 H CB -0.682 29.017 29.762 -0.106 0.000 1.383 183 H HN 0.489 nan 8.280 nan 0.000 0.508 184 A N -0.117 122.722 122.820 0.032 0.000 1.940 184 A HA -0.225 4.095 4.320 0.001 0.000 0.219 184 A C 2.651 180.231 177.584 -0.006 0.000 1.176 184 A CA 1.594 53.620 52.037 -0.017 0.000 0.631 184 A CB -1.388 17.573 19.000 -0.065 0.000 0.814 184 A HN 0.634 nan 8.150 nan 0.000 0.446 185 C N -0.613 118.680 119.300 -0.011 0.000 2.436 185 C HA 0.031 4.491 4.460 0.001 0.000 0.277 185 C C 2.968 177.947 174.990 -0.018 0.000 1.241 185 C CA 1.371 60.382 59.018 -0.012 0.000 1.721 185 C CB -1.562 26.170 27.740 -0.013 0.000 2.043 185 C HN 0.599 nan 8.230 nan 0.000 0.472 186 G N -0.005 108.770 108.800 -0.041 0.000 2.440 186 G HA2 -0.060 3.900 3.960 0.001 0.000 0.218 186 G HA3 -0.060 3.900 3.960 0.001 0.000 0.218 186 G C 1.976 176.865 174.900 -0.018 0.000 1.154 186 G CA 1.249 46.318 45.100 -0.051 0.000 0.767 186 G HN 0.819 nan 8.290 nan 0.000 0.552 187 A N 1.031 123.856 122.820 0.009 0.000 1.898 187 A HA 0.351 4.671 4.320 0.001 0.000 0.216 187 A C 2.813 180.412 177.584 0.024 0.000 1.181 187 A CA 2.083 54.146 52.037 0.043 0.000 0.620 187 A CB -0.731 18.335 19.000 0.111 0.000 0.819 187 A HN 0.764 nan 8.150 nan 0.000 0.442 188 A N -0.868 121.964 122.820 0.020 0.000 1.902 188 A HA -0.180 4.140 4.320 0.001 0.000 0.217 188 A C 2.319 179.908 177.584 0.009 0.000 1.181 188 A CA 1.729 53.776 52.037 0.018 0.000 0.623 188 A CB -1.274 17.735 19.000 0.016 0.000 0.818 188 A HN 0.588 nan 8.150 nan 0.000 0.443 189 C N -1.096 118.205 119.300 0.002 0.000 2.453 189 C HA 0.033 4.493 4.460 0.001 0.000 0.277 189 C C 3.040 178.026 174.990 -0.008 0.000 1.262 189 C CA 0.584 59.600 59.018 -0.003 0.000 1.718 189 C CB -1.635 26.099 27.740 -0.010 0.000 2.031 189 C HN 0.705 nan 8.230 nan 0.000 0.480 190 G N 0.442 109.236 108.800 -0.011 0.000 2.469 190 G HA2 -0.133 3.828 3.960 0.001 0.000 0.219 190 G HA3 -0.133 3.828 3.960 0.001 0.000 0.219 190 G C 1.853 176.746 174.900 -0.012 0.000 1.150 190 G CA 1.219 46.311 45.100 -0.014 0.000 0.763 190 G HN 0.636 nan 8.290 nan 0.000 0.561 191 A N 0.548 123.362 122.820 -0.010 0.000 1.898 191 A HA 0.105 4.425 4.320 0.001 0.000 0.216 191 A C 2.412 179.999 177.584 0.005 0.000 1.181 191 A CA 1.197 53.228 52.037 -0.010 0.000 0.620 191 A CB -0.302 18.691 19.000 -0.011 0.000 0.819 191 A HN 0.380 nan 8.150 nan 0.000 0.442 192 I N -0.330 120.245 120.570 0.008 0.000 2.142 192 I HA -0.262 3.908 4.170 0.001 0.000 0.240 192 I C 2.312 178.433 176.117 0.007 0.000 1.078 192 I CA 1.269 62.575 61.300 0.011 0.000 1.343 192 I CB -0.353 37.654 38.000 0.011 0.000 1.046 192 I HN 0.277 nan 8.210 nan 0.000 0.405 193 L N 0.355 121.578 121.223 -0.001 0.000 2.191 193 L HA -0.127 4.213 4.340 0.001 0.000 0.212 193 L C 2.404 179.272 176.870 -0.004 0.000 1.103 193 L CA 1.272 56.108 54.840 -0.005 0.000 0.769 193 L CB -0.884 41.165 42.059 -0.016 0.000 0.908 193 L HN 0.323 nan 8.230 nan 0.000 0.438 194 G N -1.281 107.518 108.800 -0.002 0.000 2.848 194 G HA2 0.202 4.162 3.960 0.001 0.000 0.208 194 G HA3 0.202 4.162 3.960 0.001 0.000 0.208 194 G C 1.263 176.169 174.900 0.009 0.000 1.152 194 G CA 0.506 45.607 45.100 0.001 0.000 0.789 194 G HN 0.518 nan 8.290 nan 0.000 0.531 195 G N -1.253 107.555 108.800 0.013 0.000 2.157 195 G HA2 0.109 4.069 3.960 0.001 0.000 0.248 195 G HA3 0.109 4.069 3.960 0.001 0.000 0.248 195 G C 0.603 175.521 174.900 0.030 0.000 0.979 195 G CA 0.317 45.428 45.100 0.019 0.000 0.650 195 G HN 1.324 nan 8.290 nan 0.000 0.529 196 A N -0.066 122.775 122.820 0.035 0.000 2.448 196 A HA 0.800 5.120 4.320 0.001 0.000 0.239 196 A C 1.093 178.712 177.584 0.058 0.000 1.080 196 A CA 1.184 53.255 52.037 0.056 0.000 0.779 196 A CB 0.333 19.367 19.000 0.057 0.000 1.026 196 A HN 2.104 nan 8.150 nan 0.000 0.499 197 A N -0.120 122.745 122.820 0.075 0.000 2.257 197 A HA 0.526 4.846 4.320 0.001 0.000 0.289 197 A C 1.070 178.697 177.584 0.070 0.000 1.095 197 A CA -0.277 51.797 52.037 0.062 0.000 0.836 197 A CB 0.088 19.123 19.000 0.057 0.000 1.111 197 A HN 0.841 nan 8.150 nan 0.000 0.497 198 E N 0.330 120.563 120.200 0.055 0.000 2.097 198 E HA -0.231 4.120 4.350 0.001 0.000 0.196 198 E C 1.750 178.394 176.600 0.074 0.000 1.000 198 E CA 1.735 58.169 56.400 0.055 0.000 0.804 198 E CB -0.269 29.456 29.700 0.041 0.000 0.740 198 E HN 0.856 nan 8.360 nan 0.000 0.454 199 E N 0.905 121.150 120.200 0.075 0.000 2.058 199 E HA -0.227 4.124 4.350 0.001 0.000 0.194 199 E C 1.794 178.489 176.600 0.158 0.000 0.997 199 E CA 1.287 57.739 56.400 0.088 0.000 0.801 199 E CB 0.024 29.755 29.700 0.052 0.000 0.746 199 E HN 0.332 nan 8.360 nan 0.000 0.450 200 E N 0.526 120.856 120.200 0.216 0.000 2.058 200 E HA -0.190 4.161 4.350 0.001 0.000 0.194 200 E C 2.327 179.060 176.600 0.221 0.000 0.997 200 E CA 1.467 58.114 56.400 0.413 0.000 0.801 200 E CB -0.187 29.753 29.700 0.400 0.000 0.746 200 E HN 0.377 nan 8.360 nan 0.000 0.450 201 I N 0.939 121.587 120.570 0.130 0.000 2.118 201 I HA -0.331 3.839 4.170 0.001 0.000 0.241 201 I C 2.719 178.887 176.117 0.086 0.000 1.070 201 I CA 1.244 62.590 61.300 0.078 0.000 1.327 201 I CB -0.301 37.734 38.000 0.058 0.000 1.034 201 I HN 0.107 nan 8.210 nan 0.000 0.405 202 Q N 1.399 121.257 119.800 0.096 0.000 2.096 202 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 202 Q C 2.052 178.129 176.000 0.129 0.000 0.982 202 Q CA 1.812 57.671 55.803 0.093 0.000 0.850 202 Q CB -0.136 28.653 28.738 0.085 0.000 0.901 202 Q HN 0.344 nan 8.270 nan 0.000 0.422 203 K N -0.467 120.042 120.400 0.182 0.000 2.002 203 K HA -0.121 4.200 4.320 0.001 0.000 0.209 203 K C 2.150 178.876 176.600 0.210 0.000 1.048 203 K CA 1.506 57.937 56.287 0.239 0.000 0.930 203 K CB -0.305 32.443 32.500 0.413 0.000 0.714 203 K HN 0.231 nan 8.250 nan 0.000 0.438 204 L N 0.683 121.982 121.223 0.127 0.000 2.083 204 L HA -0.171 4.169 4.340 0.001 0.000 0.209 204 L C 2.730 179.698 176.870 0.163 0.000 1.083 204 L CA 1.037 55.938 54.840 0.101 0.000 0.752 204 L CB -0.370 41.669 42.059 -0.034 0.000 0.899 204 L HN 0.210 nan 8.230 nan 0.000 0.433 205 R N 0.395 120.955 120.500 0.100 0.000 2.080 205 R HA -0.191 4.150 4.340 0.001 0.000 0.236 205 R C 2.132 178.446 176.300 0.022 0.000 1.137 205 R CA 1.959 58.089 56.100 0.051 0.000 0.943 205 R CB -0.171 30.148 30.300 0.032 0.000 0.846 205 R HN 0.385 nan 8.270 nan 0.000 0.431 206 N N 0.374 119.111 118.700 0.061 0.000 2.104 206 N HA -0.207 4.534 4.740 0.001 0.000 0.190 206 N C 1.532 177.065 175.510 0.039 0.000 1.024 206 N CA 1.424 54.485 53.050 0.017 0.000 0.853 206 N CB -0.627 37.971 38.487 0.184 0.000 1.008 206 N HN 0.223 nan 8.380 nan 0.000 0.424 207 F N 1.543 121.550 119.950 0.095 0.000 2.095 207 F HA -0.057 4.471 4.527 0.000 0.000 0.298 207 F C 2.245 178.081 175.800 0.059 0.000 1.104 207 F CA 1.803 59.885 58.000 0.137 0.000 1.232 207 F CB -0.829 38.220 39.000 0.082 0.000 0.987 207 F HN 0.025 nan 8.300 nan 0.000 0.475 208 G N 0.678 109.403 108.800 -0.125 0.000 2.418 208 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 208 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 208 G C 1.640 176.397 174.900 -0.237 0.000 1.158 208 G CA 0.969 45.951 45.100 -0.197 0.000 0.771 208 G HN 0.474 nan 8.290 nan 0.000 0.545 209 L N -0.318 120.743 121.223 -0.270 0.000 1.989 209 L HA -0.088 4.253 4.340 0.001 0.000 0.211 209 L C 2.708 179.321 176.870 -0.428 0.000 1.071 209 L CA 1.824 56.446 54.840 -0.364 0.000 0.749 209 L CB -0.681 41.077 42.059 -0.501 0.000 0.890 209 L HN 0.380 nan 8.230 nan 0.000 0.431 210 Y N -0.856 119.332 120.300 -0.187 0.000 2.200 210 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 210 Y C 2.807 178.533 175.900 -0.289 0.000 1.137 210 Y CA 1.385 59.367 58.100 -0.197 0.000 1.163 210 Y CB -0.611 37.763 38.460 -0.144 0.000 0.988 210 Y HN 0.314 nan 8.280 nan 0.000 0.518 211 Q N 0.634 120.223 119.800 -0.352 0.000 2.077 211 Q HA -0.157 4.183 4.340 0.001 0.000 0.206 211 Q C 2.418 178.189 176.000 -0.381 0.000 0.989 211 Q CA 2.242 57.785 55.803 -0.434 0.000 0.853 211 Q CB -0.807 27.504 28.738 -0.712 0.000 0.907 211 Q HN 0.455 nan 8.270 nan 0.000 0.418 212 G N -1.615 106.919 108.800 -0.442 0.000 2.421 212 G HA2 -0.161 3.799 3.960 0.001 0.000 0.217 212 G HA3 -0.161 3.799 3.960 0.001 0.000 0.217 212 G C 1.376 176.010 174.900 -0.443 0.000 1.143 212 G CA 0.991 45.617 45.100 -0.791 0.000 0.784 212 G HN 0.419 nan 8.290 nan 0.000 0.541 213 T N 0.997 115.395 114.554 -0.260 0.000 2.777 213 T HA -0.028 4.322 4.350 0.001 0.000 0.266 213 T C 2.249 176.848 174.700 -0.168 0.000 1.040 213 T CA 0.767 62.773 62.100 -0.157 0.000 1.141 213 T CB -0.162 68.646 68.868 -0.100 0.000 0.868 213 T HN 0.151 nan 8.240 nan 0.000 0.444 214 L N 0.720 121.840 121.223 -0.172 0.000 2.017 214 L HA -0.130 4.211 4.340 0.001 0.000 0.208 214 L C 2.762 179.508 176.870 -0.207 0.000 1.073 214 L CA 1.542 56.292 54.840 -0.150 0.000 0.745 214 L CB -0.174 41.809 42.059 -0.127 0.000 0.894 214 L HN 0.117 nan 8.230 nan 0.000 0.432 215 R N 0.117 120.441 120.500 -0.294 0.000 2.073 215 R HA -0.112 4.228 4.340 0.001 0.000 0.234 215 R C 2.076 178.106 176.300 -0.450 0.000 1.134 215 R CA 1.848 57.747 56.100 -0.335 0.000 0.952 215 R CB -1.181 28.890 30.300 -0.382 0.000 0.850 215 R HN 0.381 nan 8.270 nan 0.000 0.433 216 G N 0.037 108.444 108.800 -0.655 0.000 2.422 216 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 216 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 216 G C 1.377 176.041 174.900 -0.395 0.000 1.140 216 G CA 0.845 45.350 45.100 -0.993 0.000 0.775 216 G HN 0.359 nan 8.290 nan 0.000 0.545 217 M N 0.132 119.590 119.600 -0.237 0.000 2.144 217 M HA 0.042 4.522 4.480 0.001 0.000 0.260 217 M C 2.447 178.685 176.300 -0.103 0.000 1.067 217 M CA 1.524 56.752 55.300 -0.120 0.000 1.095 217 M CB -0.247 32.296 32.600 -0.094 0.000 1.365 217 M HN 0.237 nan 8.290 nan 0.000 0.406 218 M N -1.086 118.432 119.600 -0.137 0.000 2.288 218 M HA -0.104 4.377 4.480 0.001 0.000 0.266 218 M C 1.658 177.910 176.300 -0.080 0.000 1.072 218 M CA 0.895 56.139 55.300 -0.094 0.000 1.132 218 M CB -0.323 32.217 32.600 -0.099 0.000 1.386 218 M HN 0.083 nan 8.290 nan 0.000 0.432 219 E N 0.389 120.504 120.200 -0.143 0.000 2.333 219 E HA -0.164 4.187 4.350 0.001 0.000 0.200 219 E C 1.554 178.161 176.600 0.012 0.000 1.010 219 E CA 1.160 57.508 56.400 -0.086 0.000 0.841 219 E CB -0.109 29.490 29.700 -0.168 0.000 0.757 219 E HN 0.631 nan 8.360 nan 0.000 0.508 220 M N -1.015 118.598 119.600 0.022 0.000 2.304 220 M HA 0.120 4.601 4.480 0.001 0.000 0.281 220 M C 1.968 178.349 176.300 0.136 0.000 1.014 220 M CA -0.027 55.347 55.300 0.123 0.000 1.054 220 M CB 0.312 32.991 32.600 0.131 0.000 1.551 220 M HN -0.154 nan 8.290 nan 0.000 0.548 221 K N 2.446 122.882 120.400 0.060 0.000 2.044 221 K HA -0.187 4.133 4.320 0.001 0.000 0.210 221 K C 1.492 178.125 176.600 0.055 0.000 1.049 221 K CA 2.156 58.475 56.287 0.053 0.000 0.927 221 K CB -0.150 32.358 32.500 0.014 0.000 0.713 221 K HN 0.431 nan 8.250 nan 0.000 0.443 222 N N -0.205 118.520 118.700 0.042 0.000 2.575 222 N HA -0.083 4.657 4.740 0.001 0.000 0.192 222 N C 0.960 176.485 175.510 0.025 0.000 1.200 222 N CA 0.797 53.864 53.050 0.029 0.000 0.897 222 N CB 0.693 39.194 38.487 0.023 0.000 0.990 222 N HN 0.123 nan 8.380 nan 0.000 0.449 223 S N -0.113 115.615 115.700 0.045 0.000 3.066 223 S HA 0.089 4.559 4.470 0.001 0.000 0.235 223 S C -0.272 174.256 174.600 -0.120 0.000 0.995 223 S CA -0.243 57.942 58.200 -0.026 0.000 0.835 223 S CB -0.237 62.981 63.200 0.030 0.000 0.814 223 S HN 0.407 nan 8.310 nan 0.000 0.594 224 H N 2.198 121.284 119.070 0.027 0.000 2.914 224 H HA 0.453 5.010 4.556 0.001 0.000 0.264 224 H C -0.426 174.914 175.328 0.020 0.000 1.433 224 H CA -0.178 55.886 56.048 0.026 0.000 1.342 224 H CB 0.323 30.107 29.762 0.037 0.000 1.582 224 H HN 0.218 nan 8.280 nan 0.000 0.525 225 Q N 2.995 122.837 119.800 0.070 0.000 2.546 225 Q HA 0.069 4.409 4.340 0.001 0.000 0.237 225 Q C -0.065 175.971 176.000 0.059 0.000 1.333 225 Q CA 0.279 56.111 55.803 0.050 0.000 0.877 225 Q CB -0.295 28.456 28.738 0.021 0.000 1.629 225 Q HN 0.680 nan 8.270 nan 0.000 0.549 226 L N 2.862 124.126 121.223 0.068 0.000 4.478 226 L HA 0.233 4.574 4.340 0.001 0.000 0.444 226 L C -0.758 176.139 176.870 0.045 0.000 1.013 226 L CA 0.071 54.945 54.840 0.057 0.000 1.688 226 L CB 0.178 42.281 42.059 0.075 0.000 1.834 226 L HN 0.466 nan 8.230 nan 0.000 0.629 227 I N 1.381 121.978 120.570 0.046 0.000 3.289 227 I HA 0.025 4.196 4.170 0.001 0.000 0.295 227 I C 0.635 176.764 176.117 0.019 0.000 1.170 227 I CA 0.429 61.746 61.300 0.029 0.000 1.643 227 I CB -1.504 36.509 38.000 0.023 0.000 1.567 227 I HN 0.185 nan 8.210 nan 0.000 0.760 228 D N 4.215 124.626 120.400 0.018 0.000 2.424 228 D HA -0.057 4.584 4.640 0.001 0.000 0.244 228 D C 0.993 177.298 176.300 0.007 0.000 1.134 228 D CA -0.074 53.934 54.000 0.013 0.000 0.881 228 D CB 1.020 41.828 40.800 0.014 0.000 1.191 228 D HN 0.480 nan 8.370 nan 0.000 0.445 229 E N 2.328 122.530 120.200 0.005 0.000 2.396 229 E HA -0.154 4.197 4.350 0.001 0.000 0.200 229 E C 1.086 177.685 176.600 -0.001 0.000 1.023 229 E CA 0.737 57.137 56.400 0.001 0.000 0.857 229 E CB 0.018 29.719 29.700 0.001 0.000 0.775 229 E HN 0.408 nan 8.360 nan 0.000 0.525 230 N N -0.687 118.014 118.700 0.001 0.000 2.216 230 N HA -0.010 4.731 4.740 0.001 0.000 0.183 230 N C 1.529 177.037 175.510 -0.003 0.000 1.017 230 N CA 0.795 53.844 53.050 -0.001 0.000 0.861 230 N CB -0.008 38.481 38.487 0.003 0.000 0.986 230 N HN 0.218 nan 8.380 nan 0.000 0.428 231 I N 1.274 121.844 120.570 0.000 0.000 2.113 231 I HA -0.227 3.943 4.170 0.001 0.000 0.238 231 I C 1.939 178.050 176.117 -0.010 0.000 1.070 231 I CA 1.046 62.345 61.300 -0.000 0.000 1.332 231 I CB -0.628 37.374 38.000 0.004 0.000 1.044 231 I HN 0.109 nan 8.210 nan 0.000 0.402 232 I N 0.019 120.580 120.570 -0.014 0.000 2.530 232 I HA -0.115 4.056 4.170 0.001 0.000 0.257 232 I C 2.379 178.483 176.117 -0.022 0.000 1.179 232 I CA 1.649 62.936 61.300 -0.022 0.000 1.440 232 I CB -1.229 36.757 38.000 -0.024 0.000 1.087 232 I HN 0.198 nan 8.210 nan 0.000 0.440 233 G N 1.294 110.083 108.800 -0.018 0.000 2.453 233 G HA2 -0.131 3.829 3.960 0.001 0.000 0.215 233 G HA3 -0.131 3.829 3.960 0.001 0.000 0.215 233 G C 1.746 176.627 174.900 -0.031 0.000 1.147 233 G CA 0.329 45.417 45.100 -0.020 0.000 0.802 233 G HN 0.376 nan 8.290 nan 0.000 0.535 234 K N 0.055 120.435 120.400 -0.032 0.000 2.062 234 K HA 0.142 4.462 4.320 0.001 0.000 0.205 234 K C 2.364 178.913 176.600 -0.086 0.000 1.051 234 K CA 0.496 56.754 56.287 -0.049 0.000 0.941 234 K CB -0.196 32.287 32.500 -0.029 0.000 0.719 234 K HN 0.296 nan 8.250 nan 0.000 0.440 235 L N 1.071 122.259 121.223 -0.060 0.000 2.093 235 L HA -0.131 4.210 4.340 0.001 0.000 0.208 235 L C 2.688 179.501 176.870 -0.095 0.000 1.085 235 L CA 1.147 55.949 54.840 -0.064 0.000 0.755 235 L CB -0.315 41.750 42.059 0.010 0.000 0.904 235 L HN 0.197 nan 8.230 nan 0.000 0.435 236 K N 0.437 120.802 120.400 -0.057 0.000 2.002 236 K HA -0.268 4.052 4.320 0.001 0.000 0.209 236 K C 2.075 178.646 176.600 -0.048 0.000 1.048 236 K CA 1.909 58.178 56.287 -0.030 0.000 0.930 236 K CB -0.037 32.454 32.500 -0.014 0.000 0.714 236 K HN 0.288 nan 8.250 nan 0.000 0.438 237 E N 0.713 120.870 120.200 -0.072 0.000 2.038 237 E HA -0.225 4.125 4.350 0.001 0.000 0.195 237 E C 2.165 178.679 176.600 -0.144 0.000 1.000 237 E CA 1.343 57.697 56.400 -0.078 0.000 0.803 237 E CB -0.163 29.494 29.700 -0.071 0.000 0.750 237 E HN 0.309 nan 8.360 nan 0.000 0.448 238 L N 0.485 121.531 121.223 -0.295 0.000 2.081 238 L HA -0.242 4.098 4.340 0.001 0.000 0.212 238 L C 2.640 179.183 176.870 -0.545 0.000 1.080 238 L CA 1.354 55.835 54.840 -0.598 0.000 0.754 238 L CB -0.463 40.889 42.059 -1.178 0.000 0.893 238 L HN 0.294 nan 8.230 nan 0.000 0.433 239 A N 0.085 122.731 122.820 -0.290 0.000 1.832 239 A HA -0.120 4.201 4.320 0.001 0.000 0.214 239 A C 2.126 179.860 177.584 0.250 0.000 1.204 239 A CA 1.191 53.323 52.037 0.159 0.000 0.606 239 A CB -0.847 18.252 19.000 0.165 0.000 0.849 239 A HN 0.334 nan 8.150 nan 0.000 0.445 240 L N -0.402 120.912 121.223 0.152 0.000 2.261 240 L HA -0.208 4.133 4.340 0.001 0.000 0.216 240 L C 2.372 179.280 176.870 0.063 0.000 1.114 240 L CA 1.367 56.275 54.840 0.113 0.000 0.777 240 L CB -0.627 41.471 42.059 0.065 0.000 0.910 240 L HN 0.516 nan 8.230 nan 0.000 0.440 241 E N -0.200 120.023 120.200 0.039 0.000 2.170 241 E HA -0.173 4.178 4.350 0.001 0.000 0.191 241 E C 1.892 178.534 176.600 0.070 0.000 0.981 241 E CA 0.361 56.778 56.400 0.028 0.000 0.830 241 E CB 0.169 29.863 29.700 -0.011 0.000 0.775 241 E HN 0.286 nan 8.360 nan 0.000 0.470 242 E N 0.912 121.185 120.200 0.122 0.000 2.265 242 E HA -0.085 4.265 4.350 0.001 0.000 0.196 242 E C 1.632 178.350 176.600 0.196 0.000 0.996 242 E CA 0.505 57.018 56.400 0.189 0.000 0.832 242 E CB 0.012 29.897 29.700 0.309 0.000 0.756 242 E HN 0.196 nan 8.360 nan 0.000 0.491 243 L N -0.445 120.868 121.223 0.151 0.000 2.552 243 L HA 0.094 4.434 4.340 0.001 0.000 0.227 243 L C 1.150 178.076 176.870 0.093 0.000 1.146 243 L CA 0.155 55.069 54.840 0.123 0.000 0.858 243 L CB -0.433 41.605 42.059 -0.035 0.000 0.969 243 L HN 0.094 nan 8.230 nan 0.000 0.451 244 G N 0.247 109.081 108.800 0.057 0.000 2.298 244 G HA2 0.279 4.240 3.960 0.001 0.000 0.284 244 G HA3 0.279 4.240 3.960 0.001 0.000 0.284 244 G C 0.902 175.808 174.900 0.009 0.000 1.013 244 G CA 0.618 45.742 45.100 0.039 0.000 1.365 244 G HN 0.463 nan 8.290 nan 0.000 0.415 245 G N 0.988 109.784 108.800 -0.007 0.000 2.559 245 G HA2 -0.096 3.865 3.960 0.001 0.000 0.202 245 G HA3 -0.096 3.865 3.960 0.001 0.000 0.202 245 G C -0.157 174.452 174.900 -0.485 0.000 0.992 245 G CA -0.624 44.345 45.100 -0.219 0.000 0.764 245 G HN 0.566 nan 8.290 nan 0.000 0.525 246 F N 2.088 122.058 119.950 0.033 0.000 2.771 246 F HA 0.612 5.139 4.527 0.000 0.000 0.365 246 F C 0.008 175.707 175.800 -0.169 0.000 1.169 246 F CA -1.020 56.967 58.000 -0.022 0.000 1.093 246 F CB 1.196 40.143 39.000 -0.087 0.000 1.363 246 F HN 0.034 nan 8.300 nan 0.000 0.496 247 H N 0.565 119.696 119.070 0.101 0.000 2.573 247 H HA 0.907 5.463 4.556 0.001 0.000 0.351 247 H C 0.556 175.906 175.328 0.038 0.000 1.163 247 H CA -0.423 55.655 56.048 0.050 0.000 1.205 247 H CB 1.887 31.659 29.762 0.015 0.000 1.605 247 H HN 0.793 nan 8.280 nan 0.000 0.525 248 G N 0.620 109.483 108.800 0.105 0.000 2.270 248 G HA2 -0.118 3.843 3.960 0.001 0.000 0.268 248 G HA3 -0.118 3.843 3.960 0.001 0.000 0.268 248 G C 0.186 175.085 174.900 -0.003 0.000 1.312 248 G CA -0.236 44.891 45.100 0.045 0.000 1.050 248 G HN 0.499 nan 8.290 nan 0.000 0.474 249 K N -0.227 120.150 120.400 -0.038 0.000 2.054 249 K HA 0.052 4.373 4.320 0.001 0.000 0.207 249 K C 2.168 178.713 176.600 -0.091 0.000 1.031 249 K CA 1.113 57.360 56.287 -0.067 0.000 0.952 249 K CB -0.555 31.881 32.500 -0.107 0.000 0.775 249 K HN 0.329 nan 8.250 nan 0.000 0.447 250 N N 1.188 119.802 118.700 -0.143 0.000 2.289 250 N HA -0.093 4.648 4.740 0.001 0.000 0.184 250 N C 1.153 176.603 175.510 -0.100 0.000 1.016 250 N CA 1.254 54.209 53.050 -0.158 0.000 0.872 250 N CB -0.090 38.273 38.487 -0.206 0.000 0.973 250 N HN 0.289 nan 8.380 nan 0.000 0.433 251 A N -0.540 122.235 122.820 -0.076 0.000 2.238 251 A HA 0.125 4.446 4.320 0.001 0.000 0.208 251 A C 0.796 178.319 177.584 -0.102 0.000 1.177 251 A CA 0.510 52.506 52.037 -0.068 0.000 0.804 251 A CB 0.072 19.099 19.000 0.046 0.000 0.823 251 A HN 0.396 nan 8.150 nan 0.000 0.482 252 E N -1.664 118.488 120.200 -0.081 0.000 2.948 252 E HA 0.116 4.466 4.350 0.001 0.000 0.186 252 E C 0.324 176.919 176.600 -0.008 0.000 0.951 252 E CA -0.113 56.246 56.400 -0.068 0.000 1.308 252 E CB 0.461 30.132 29.700 -0.050 0.000 1.037 252 E HN 0.330 nan 8.360 nan 0.000 0.469 253 L N 0.105 121.340 121.223 0.020 0.000 2.609 253 L HA 0.203 4.543 4.340 0.001 0.000 0.230 253 L C 1.626 178.686 176.870 0.317 0.000 1.087 253 L CA 0.830 55.769 54.840 0.164 0.000 0.874 253 L CB 0.260 42.371 42.059 0.086 0.000 1.114 253 L HN 0.057 nan 8.230 nan 0.000 0.488 254 M N -0.318 119.358 119.600 0.126 0.000 2.159 254 M HA -0.058 4.423 4.480 0.001 0.000 0.263 254 M C 1.851 178.251 176.300 0.166 0.000 1.063 254 M CA 1.369 56.719 55.300 0.083 0.000 1.110 254 M CB -1.622 30.684 32.600 -0.491 0.000 1.374 254 M HN 0.413 nan 8.290 nan 0.000 0.411 255 S N -0.123 115.624 115.700 0.077 0.000 2.803 255 S HA 0.039 4.509 4.470 0.001 0.000 0.226 255 S C 1.472 176.139 174.600 0.112 0.000 0.962 255 S CA 0.203 58.487 58.200 0.141 0.000 0.968 255 S CB -0.552 62.690 63.200 0.070 0.000 0.786 255 S HN 0.326 nan 8.310 nan 0.000 0.527 256 S N 1.107 116.875 115.700 0.114 0.000 2.605 256 S HA 0.253 4.723 4.470 0.001 0.000 0.217 256 S C 1.076 175.650 174.600 -0.043 0.000 0.958 256 S CA -0.175 58.077 58.200 0.087 0.000 0.919 256 S CB 0.032 63.387 63.200 0.258 0.000 0.780 256 S HN 0.452 nan 8.310 nan 0.000 0.507 257 L N 1.497 122.687 121.223 -0.055 0.000 2.575 257 L HA 0.328 4.669 4.340 0.001 0.000 0.228 257 L C 1.282 178.123 176.870 -0.048 0.000 1.075 257 L CA 0.602 55.377 54.840 -0.108 0.000 0.867 257 L CB 0.245 42.213 42.059 -0.153 0.000 1.097 257 L HN 0.192 nan 8.230 nan 0.000 0.485 258 V N -1.489 118.431 119.914 0.012 0.000 3.350 258 V HA 0.646 4.766 4.120 0.001 0.000 0.354 258 V C 0.726 176.826 176.094 0.010 0.000 1.257 258 V CA 0.106 62.414 62.300 0.012 0.000 1.323 258 V CB -1.596 30.264 31.823 0.061 0.000 1.201 258 V HN 0.267 nan 8.190 nan 0.000 0.447 259 A N 0.000 122.820 122.820 -0.000 0.000 2.254 259 A HA 0.000 4.320 4.320 0.001 0.000 0.244 259 A CA 0.000 52.040 52.037 0.005 0.000 0.836 259 A CB 0.000 19.009 19.000 0.015 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486