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 1mhh_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.030 176.000 0.051 0.000 1.003 1 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 I N 4.108 124.709 120.570 0.053 0.000 2.845 2 I HA -0.012 4.160 4.170 0.003 0.000 0.290 2 I C 0.591 176.746 176.117 0.063 0.000 1.202 2 I CA 0.983 62.330 61.300 0.078 0.000 1.406 2 I CB -0.012 37.996 38.000 0.013 0.000 1.383 2 I HN 0.633 nan 8.210 nan 0.000 0.549 3 Q N 6.150 126.020 119.800 0.116 0.000 2.685 3 Q HA 0.723 5.065 4.340 0.003 0.000 0.301 3 Q C -1.769 174.310 176.000 0.131 0.000 0.924 3 Q CA -1.160 54.698 55.803 0.091 0.000 0.755 3 Q CB 2.199 30.977 28.738 0.067 0.000 1.470 3 Q HN 0.473 nan 8.270 nan 0.000 0.434 4 L N 1.342 122.621 121.223 0.093 0.000 2.376 4 L HA 0.620 4.961 4.340 0.003 0.000 0.275 4 L C -1.110 175.795 176.870 0.058 0.000 0.987 4 L CA -1.118 53.770 54.840 0.081 0.000 0.828 4 L CB 2.216 44.302 42.059 0.044 0.000 1.249 4 L HN 0.455 nan 8.230 nan 0.000 0.409 5 V N 3.322 123.259 119.914 0.039 0.000 2.370 5 V HA 0.357 4.479 4.120 0.003 0.000 0.283 5 V C -0.091 176.020 176.094 0.030 0.000 1.023 5 V CA -0.546 61.774 62.300 0.034 0.000 0.857 5 V CB 1.523 33.358 31.823 0.020 0.000 0.985 5 V HN 0.735 nan 8.190 nan 0.000 0.443 6 Q N 2.141 121.970 119.800 0.048 0.000 2.235 6 Q HA 0.506 4.847 4.340 0.003 0.000 0.256 6 Q C 0.142 176.176 176.000 0.057 0.000 0.951 6 Q CA -0.573 55.270 55.803 0.067 0.000 0.890 6 Q CB 2.075 30.870 28.738 0.094 0.000 1.279 6 Q HN 0.880 nan 8.270 nan 0.000 0.444 7 S N 0.276 116.018 115.700 0.069 0.000 2.576 7 S HA 0.288 4.759 4.470 0.003 0.000 0.272 7 S C 0.633 175.257 174.600 0.039 0.000 1.352 7 S CA -0.562 57.670 58.200 0.053 0.000 1.021 7 S CB 0.485 63.726 63.200 0.068 0.000 0.887 7 S HN 0.727 nan 8.310 nan 0.000 0.542 8 G N 1.296 110.109 108.800 0.021 0.000 2.732 8 G HA2 0.388 4.349 3.960 0.003 0.000 0.244 8 G HA3 0.388 4.349 3.960 0.003 0.000 0.244 8 G C -2.296 172.606 174.900 0.003 0.000 1.226 8 G CA -1.217 43.885 45.100 0.004 0.000 0.860 8 G HN 0.674 nan 8.290 nan 0.000 0.583 9 P HA 0.096 nan 4.420 nan 0.000 0.266 9 P C -0.586 176.708 177.300 -0.010 0.000 1.193 9 P CA 0.405 63.497 63.100 -0.013 0.000 0.770 9 P CB 0.921 32.597 31.700 -0.040 0.000 0.836 10 E N 1.552 121.755 120.200 0.006 0.000 2.238 10 E HA 0.463 4.815 4.350 0.003 0.000 0.267 10 E C -0.755 175.855 176.600 0.016 0.000 0.887 10 E CA -0.934 55.471 56.400 0.008 0.000 0.769 10 E CB 2.417 32.123 29.700 0.011 0.000 1.187 10 E HN 0.416 nan 8.360 nan 0.000 0.416 11 L N 2.707 123.943 121.223 0.021 0.000 2.343 11 L HA 0.413 4.755 4.340 0.003 0.000 0.278 11 L C -1.165 175.741 176.870 0.061 0.000 0.996 11 L CA -0.512 54.359 54.840 0.052 0.000 0.831 11 L CB 0.739 42.835 42.059 0.062 0.000 1.232 11 L HN 0.241 nan 8.230 nan 0.000 0.413 12 K N 4.359 124.800 120.400 0.069 0.000 2.469 12 K HA 0.489 4.810 4.320 0.003 0.000 0.254 12 K C -1.106 175.531 176.600 0.061 0.000 0.939 12 K CA -0.855 55.461 56.287 0.048 0.000 0.812 12 K CB 2.899 35.409 32.500 0.017 0.000 1.301 12 K HN 0.513 nan 8.250 nan 0.000 0.433 13 K N 2.470 122.896 120.400 0.043 0.000 2.144 13 K HA 0.286 4.607 4.320 0.003 0.000 0.270 13 K C -2.213 174.399 176.600 0.020 0.000 1.005 13 K CA -1.731 54.579 56.287 0.038 0.000 0.932 13 K CB 0.339 32.854 32.500 0.025 0.000 1.021 13 K HN 0.325 nan 8.250 nan 0.000 0.462 14 P HA -0.139 nan 4.420 nan 0.000 0.265 14 P C 0.604 177.899 177.300 -0.009 0.000 1.187 14 P CA 0.841 63.946 63.100 0.008 0.000 0.766 14 P CB 0.601 32.309 31.700 0.013 0.000 0.820 15 G N 1.567 110.353 108.800 -0.024 0.000 2.241 15 G HA2 -0.202 3.759 3.960 0.003 0.000 0.244 15 G HA3 -0.202 3.759 3.960 0.003 0.000 0.244 15 G C 0.157 175.028 174.900 -0.047 0.000 0.998 15 G CA -0.044 45.034 45.100 -0.036 0.000 0.621 15 G HN 0.591 nan 8.290 nan 0.000 0.519 16 E N 0.326 120.501 120.200 -0.042 0.000 2.385 16 E HA 0.572 4.923 4.350 0.003 0.000 0.254 16 E C -0.072 176.481 176.600 -0.077 0.000 1.228 16 E CA 0.132 56.502 56.400 -0.050 0.000 0.956 16 E CB 0.598 30.279 29.700 -0.032 0.000 1.116 16 E HN 0.166 nan 8.360 nan 0.000 0.507 17 T N 0.320 114.825 114.554 -0.083 0.000 2.932 17 T HA 0.502 4.853 4.350 0.003 0.000 0.289 17 T C -1.139 173.500 174.700 -0.101 0.000 1.039 17 T CA -0.636 61.395 62.100 -0.114 0.000 1.024 17 T CB 1.770 70.568 68.868 -0.116 0.000 1.090 17 T HN 0.183 nan 8.240 nan 0.000 0.496 18 V N 1.646 121.482 119.914 -0.129 0.000 2.971 18 V HA 0.756 4.878 4.120 0.003 0.000 0.309 18 V C -1.637 174.384 176.094 -0.123 0.000 1.130 18 V CA -0.799 61.436 62.300 -0.108 0.000 0.964 18 V CB 2.158 33.919 31.823 -0.104 0.000 1.029 18 V HN 0.819 nan 8.190 nan 0.000 0.427 19 K N 6.590 126.946 120.400 -0.075 0.000 2.613 19 K HA 0.597 4.918 4.320 0.003 0.000 0.248 19 K C -0.929 175.691 176.600 0.034 0.000 0.959 19 K CA -0.622 55.639 56.287 -0.043 0.000 0.855 19 K CB 1.390 33.864 32.500 -0.043 0.000 1.143 19 K HN 0.778 nan 8.250 nan 0.000 0.437 20 I N 0.647 121.239 120.570 0.037 0.000 2.498 20 I HA 0.544 4.716 4.170 0.003 0.000 0.301 20 I C -0.109 176.145 176.117 0.228 0.000 0.984 20 I CA -0.649 60.716 61.300 0.108 0.000 1.204 20 I CB 1.929 39.972 38.000 0.071 0.000 1.362 20 I HN 0.534 nan 8.210 nan 0.000 0.471 21 S N 4.246 120.064 115.700 0.196 0.000 2.621 21 S HA 0.635 5.107 4.470 0.003 0.000 0.302 21 S C -0.667 173.983 174.600 0.083 0.000 1.093 21 S CA -0.690 57.551 58.200 0.069 0.000 1.017 21 S CB 1.711 64.901 63.200 -0.017 0.000 1.077 21 S HN 0.942 nan 8.310 nan 0.000 0.517 22 c N 3.025 121.613 118.600 -0.021 0.000 2.654 22 c HA 0.545 5.116 4.570 0.003 0.000 0.315 22 c C -0.756 173.282 174.090 -0.087 0.000 1.054 22 c CA -0.601 55.715 56.329 -0.021 0.000 1.419 22 c CB -0.835 41.625 42.510 -0.083 0.000 1.889 22 c HN 0.981 nan 8.230 nan 0.000 0.447 23 K N 4.262 124.615 120.400 -0.079 0.000 2.248 23 K HA 0.607 4.928 4.320 0.003 0.000 0.281 23 K C 0.302 176.877 176.600 -0.041 0.000 1.054 23 K CA 0.050 56.271 56.287 -0.110 0.000 0.903 23 K CB 1.506 33.949 32.500 -0.095 0.000 1.077 23 K HN 0.774 nan 8.250 nan 0.000 0.474 24 A N 2.148 124.932 122.820 -0.060 0.000 2.371 24 A HA 0.366 4.687 4.320 0.003 0.000 0.257 24 A C -0.215 177.333 177.584 -0.060 0.000 1.089 24 A CA -0.216 51.838 52.037 0.029 0.000 0.794 24 A CB 0.881 19.887 19.000 0.010 0.000 1.029 24 A HN 0.538 nan 8.150 nan 0.000 0.488 25 S N 0.156 115.881 115.700 0.042 0.000 2.572 25 S HA 0.568 5.040 4.470 0.003 0.000 0.274 25 S C 0.362 175.034 174.600 0.120 0.000 1.150 25 S CA 0.637 58.853 58.200 0.027 0.000 0.944 25 S CB 0.876 64.096 63.200 0.034 0.000 1.071 25 S HN 2.586 nan 8.310 nan 0.000 0.479 26 G N 2.532 111.378 108.800 0.076 0.000 2.157 26 G HA2 -0.170 3.791 3.960 0.003 0.000 0.239 26 G HA3 -0.170 3.791 3.960 0.003 0.000 0.239 26 G C -0.371 174.669 174.900 0.234 0.000 0.982 26 G CA 0.872 46.053 45.100 0.134 0.000 0.650 26 G HN 1.843 nan 8.290 nan 0.000 0.527 27 Y N -2.137 118.210 120.300 0.079 0.000 2.656 27 Y HA 0.694 5.246 4.550 0.002 0.000 0.334 27 Y C -0.058 175.951 175.900 0.180 0.000 1.179 27 Y CA -0.897 57.277 58.100 0.123 0.000 1.050 27 Y CB 0.378 38.904 38.460 0.109 0.000 1.308 27 Y HN 0.137 nan 8.280 nan 0.000 0.456 28 T N 4.342 119.058 114.554 0.270 0.000 2.775 28 T HA 0.030 4.381 4.350 0.003 0.000 0.281 28 T C 0.702 175.517 174.700 0.191 0.000 0.908 28 T CA 0.149 62.346 62.100 0.161 0.000 1.123 28 T CB -0.464 68.508 68.868 0.172 0.000 0.879 28 T HN 0.643 nan 8.240 nan 0.000 0.547 29 F N 4.146 123.951 119.950 -0.242 0.000 2.063 29 F HA -0.259 4.270 4.527 0.003 0.000 0.298 29 F C 2.590 178.473 175.800 0.137 0.000 1.105 29 F CA 2.337 60.233 58.000 -0.172 0.000 1.215 29 F CB -0.708 38.188 39.000 -0.174 0.000 0.972 29 F HN 0.593 nan 8.300 nan 0.000 0.483 30 T N -3.140 111.472 114.554 0.097 0.000 3.163 30 T HA -0.066 4.286 4.350 0.003 0.000 0.260 30 T C 1.382 176.055 174.700 -0.045 0.000 1.156 30 T CA 1.009 63.100 62.100 -0.014 0.000 1.072 30 T CB -0.519 68.391 68.868 0.069 0.000 0.937 30 T HN 0.200 nan 8.240 nan 0.000 0.528 31 D N 0.412 120.788 120.400 -0.040 0.000 2.317 31 D HA 0.210 4.851 4.640 0.003 0.000 0.211 31 D C -0.321 175.561 176.300 -0.695 0.000 0.966 31 D CA 0.461 54.231 54.000 -0.382 0.000 0.876 31 D CB 0.073 40.551 40.800 -0.537 0.000 0.927 31 D HN 0.507 nan 8.370 nan 0.000 0.519 32 F N -0.469 119.507 119.950 0.043 0.000 2.578 32 F HA 0.271 4.800 4.527 0.003 0.000 0.311 32 F C 0.483 176.296 175.800 0.021 0.000 1.094 32 F CA -1.439 56.576 58.000 0.025 0.000 0.923 32 F CB 1.300 40.295 39.000 -0.008 0.000 1.230 32 F HN -0.379 nan 8.300 nan 0.000 0.450 33 S N 1.723 117.600 115.700 0.296 0.000 2.585 33 S HA 0.548 5.020 4.470 0.003 0.000 0.273 33 S C -0.510 174.281 174.600 0.318 0.000 1.339 33 S CA -0.610 57.784 58.200 0.322 0.000 1.028 33 S CB 1.195 64.644 63.200 0.415 0.000 0.906 33 S HN 0.646 nan 8.310 nan 0.000 0.528 34 M N 2.592 122.316 119.600 0.207 0.000 2.294 34 M HA 0.434 4.915 4.480 0.003 0.000 0.335 34 M C -0.907 175.391 176.300 -0.003 0.000 1.079 34 M CA -0.109 55.218 55.300 0.044 0.000 0.982 34 M CB 1.217 33.742 32.600 -0.126 0.000 1.651 34 M HN 0.848 nan 8.290 nan 0.000 0.437 35 H N 2.390 121.288 119.070 -0.286 0.000 2.616 35 H HA 0.438 4.996 4.556 0.002 0.000 0.353 35 H C -1.575 173.345 175.328 -0.681 0.000 1.170 35 H CA -0.551 55.317 56.048 -0.301 0.000 1.212 35 H CB 1.432 31.210 29.762 0.027 0.000 1.653 35 H HN 0.702 nan 8.280 nan 0.000 0.537 36 W N 1.220 122.273 121.300 -0.412 0.000 2.600 36 W HA 0.463 5.125 4.660 0.002 0.000 0.325 36 W C -1.021 175.345 176.519 -0.255 0.000 1.034 36 W CA -0.489 56.658 57.345 -0.331 0.000 1.226 36 W CB 1.628 30.848 29.460 -0.402 0.000 1.379 36 W HN 0.139 nan 8.180 nan 0.000 0.466 37 V N 3.442 123.450 119.914 0.156 0.000 2.656 37 V HA 0.438 4.560 4.120 0.003 0.000 0.307 37 V C -0.290 175.993 176.094 0.315 0.000 1.051 37 V CA -1.103 61.316 62.300 0.198 0.000 0.893 37 V CB 1.608 33.573 31.823 0.236 0.000 0.999 37 V HN 0.647 nan 8.190 nan 0.000 0.426 38 N N 3.040 121.839 118.700 0.165 0.000 2.457 38 N HA 0.758 5.499 4.740 0.003 0.000 0.290 38 N C -1.005 174.565 175.510 0.100 0.000 1.232 38 N CA -0.909 52.149 53.050 0.013 0.000 0.852 38 N CB 2.585 40.898 38.487 -0.291 0.000 1.313 38 N HN 0.658 nan 8.380 nan 0.000 0.522 39 Q N 1.094 120.895 119.800 0.002 0.000 2.296 39 Q HA 0.451 4.793 4.340 0.003 0.000 0.254 39 Q C -1.669 174.340 176.000 0.015 0.000 0.936 39 Q CA -0.736 55.120 55.803 0.087 0.000 0.834 39 Q CB 1.753 30.625 28.738 0.223 0.000 1.340 39 Q HN 0.847 nan 8.270 nan 0.000 0.428 40 A N 4.572 127.418 122.820 0.044 0.000 2.366 40 A HA 0.541 4.862 4.320 0.003 0.000 0.249 40 A C -2.302 175.313 177.584 0.052 0.000 1.084 40 A CA -1.151 50.913 52.037 0.045 0.000 0.794 40 A CB -0.152 18.890 19.000 0.069 0.000 1.034 40 A HN 0.600 nan 8.150 nan 0.000 0.491 41 P HA 0.167 nan 4.420 nan 0.000 0.256 41 P C 0.933 178.268 177.300 0.058 0.000 1.173 41 P CA 2.152 65.285 63.100 0.056 0.000 0.768 41 P CB 0.229 31.969 31.700 0.066 0.000 0.758 42 G N 1.808 110.641 108.800 0.054 0.000 2.155 42 G HA2 -0.238 3.724 3.960 0.003 0.000 0.257 42 G HA3 -0.238 3.724 3.960 0.003 0.000 0.257 42 G C 0.312 175.242 174.900 0.050 0.000 0.983 42 G CA 0.086 45.215 45.100 0.050 0.000 0.676 42 G HN 0.451 nan 8.290 nan 0.000 0.528 43 K N 0.006 120.440 120.400 0.057 0.000 2.288 43 K HA 0.721 5.043 4.320 0.003 0.000 0.234 43 K C 1.121 177.760 176.600 0.065 0.000 1.037 43 K CA -0.036 56.288 56.287 0.061 0.000 0.914 43 K CB 0.612 33.154 32.500 0.069 0.000 1.197 43 K HN 0.286 nan 8.250 nan 0.000 0.471 44 G N 0.087 108.929 108.800 0.070 0.000 2.535 44 G HA2 0.374 4.336 3.960 0.003 0.000 0.282 44 G HA3 0.374 4.336 3.960 0.003 0.000 0.282 44 G C -0.693 174.269 174.900 0.102 0.000 1.350 44 G CA -0.456 44.688 45.100 0.073 0.000 1.039 44 G HN 0.149 nan 8.290 nan 0.000 0.509 45 L N 0.427 121.716 121.223 0.111 0.000 2.350 45 L HA 0.426 4.767 4.340 0.003 0.000 0.275 45 L C 0.012 177.006 176.870 0.207 0.000 1.099 45 L CA -0.800 54.136 54.840 0.159 0.000 0.808 45 L CB 1.071 43.222 42.059 0.153 0.000 1.149 45 L HN 0.569 nan 8.230 nan 0.000 0.442 46 N N 1.466 120.315 118.700 0.249 0.000 2.352 46 N HA 0.210 4.951 4.740 0.003 0.000 0.291 46 N C -1.585 174.130 175.510 0.340 0.000 1.040 46 N CA -0.581 52.654 53.050 0.308 0.000 0.864 46 N CB 1.067 39.753 38.487 0.331 0.000 1.440 46 N HN 0.447 nan 8.380 nan 0.000 0.483 47 W N 5.825 127.240 121.300 0.192 0.000 2.419 47 W HA 0.259 4.920 4.660 0.002 0.000 0.312 47 W C 0.605 177.192 176.519 0.114 0.000 1.323 47 W CA -0.245 57.199 57.345 0.166 0.000 1.293 47 W CB 0.502 30.087 29.460 0.208 0.000 1.324 47 W HN 0.640 nan 8.180 nan 0.000 0.512 48 M N 4.785 124.102 119.600 -0.472 0.000 2.334 48 M HA 0.239 4.720 4.480 0.003 0.000 0.266 48 M C 1.220 177.155 176.300 -0.608 0.000 1.082 48 M CA 1.393 56.247 55.300 -0.743 0.000 1.141 48 M CB -0.227 31.915 32.600 -0.763 0.000 1.380 48 M HN 0.621 nan 8.290 nan 0.000 0.440 49 G N -0.322 107.675 108.800 -1.340 0.000 2.340 49 G HA2 0.115 4.077 3.960 0.003 0.000 0.282 49 G HA3 0.115 4.077 3.960 0.003 0.000 0.282 49 G C -2.429 172.014 174.900 -0.761 0.000 1.312 49 G CA -0.567 43.756 45.100 -1.296 0.000 0.942 49 G HN 0.384 nan 8.290 nan 0.000 0.495 50 W N -1.225 119.728 121.300 -0.578 0.000 3.042 50 W HA 0.860 5.521 4.660 0.002 0.000 0.342 50 W C -0.878 175.454 176.519 -0.312 0.000 1.240 50 W CA -0.565 56.394 57.345 -0.645 0.000 1.166 50 W CB 0.619 29.460 29.460 -1.031 0.000 1.469 50 W HN 1.246 nan 8.180 nan 0.000 0.579 51 V N 0.411 120.216 119.914 -0.180 0.000 6.568 51 V HA 0.577 4.698 4.120 0.003 0.000 0.285 51 V C 0.788 176.889 176.094 0.012 0.000 1.659 51 V CA 0.919 63.092 62.300 -0.212 0.000 0.618 51 V CB 1.322 33.148 31.823 0.005 0.000 1.519 51 V HN 0.873 nan 8.190 nan 0.000 0.382 52 T N -3.152 111.414 114.554 0.020 0.000 3.131 52 T HA 0.234 4.586 4.350 0.003 0.000 0.283 52 T C 0.988 175.695 174.700 0.011 0.000 0.906 52 T CA 0.814 62.844 62.100 -0.117 0.000 0.882 52 T CB 0.441 68.945 68.868 -0.606 0.000 1.208 52 T HN 0.558 nan 8.240 nan 0.000 0.561 53 E N 2.848 123.073 120.200 0.042 0.000 2.079 53 E HA -0.006 4.346 4.350 0.003 0.000 0.191 53 E C 2.147 178.791 176.600 0.073 0.000 0.961 53 E CA 1.817 58.255 56.400 0.063 0.000 0.823 53 E CB -0.286 29.444 29.700 0.050 0.000 0.789 53 E HN 0.507 nan 8.360 nan 0.000 0.459 54 T N -3.940 110.651 114.554 0.062 0.000 3.015 54 T HA 0.336 4.687 4.350 0.003 0.000 0.250 54 T C 1.604 176.333 174.700 0.048 0.000 1.057 54 T CA 0.593 62.723 62.100 0.050 0.000 1.066 54 T CB 0.362 69.251 68.868 0.034 0.000 0.959 54 T HN 0.445 nan 8.240 nan 0.000 0.488 55 G N 1.384 110.214 108.800 0.050 0.000 2.176 55 G HA2 -0.264 3.697 3.960 0.003 0.000 0.253 55 G HA3 -0.264 3.697 3.960 0.003 0.000 0.253 55 G C -0.137 174.760 174.900 -0.005 0.000 0.979 55 G CA 0.200 45.334 45.100 0.058 0.000 0.641 55 G HN 0.851 nan 8.290 nan 0.000 0.530 56 E N 2.174 122.337 120.200 -0.062 0.000 2.417 56 E HA 0.322 4.673 4.350 0.003 0.000 0.261 56 E C -1.876 174.548 176.600 -0.295 0.000 1.000 56 E CA -1.020 55.296 56.400 -0.141 0.000 0.919 56 E CB 0.906 30.519 29.700 -0.146 0.000 0.955 56 E HN 0.322 nan 8.360 nan 0.000 0.455 57 P HA 0.280 nan 4.420 nan 0.000 0.287 57 P C -1.263 175.628 177.300 -0.682 0.000 1.279 57 P CA -0.683 62.133 63.100 -0.473 0.000 0.867 57 P CB 1.824 33.285 31.700 -0.398 0.000 1.127 58 T N 1.609 115.639 114.554 -0.872 0.000 3.031 58 T HA 0.428 4.779 4.350 0.003 0.000 0.305 58 T C -1.051 173.330 174.700 -0.533 0.000 0.985 58 T CA -0.113 61.614 62.100 -0.621 0.000 1.008 58 T CB 0.144 68.646 68.868 -0.610 0.000 1.005 58 T HN 0.155 nan 8.240 nan 0.000 0.444 59 Y N 1.405 121.670 120.300 -0.059 0.000 2.387 59 Y HA 0.686 5.237 4.550 0.002 0.000 0.336 59 Y C 0.659 176.594 175.900 0.059 0.000 1.067 59 Y CA -1.175 56.888 58.100 -0.063 0.000 1.114 59 Y CB 1.074 39.450 38.460 -0.139 0.000 1.208 59 Y HN 0.776 nan 8.280 nan 0.000 0.458 60 A N 1.718 124.683 122.820 0.242 0.000 2.332 60 A HA 0.163 4.484 4.320 0.003 0.000 0.258 60 A C 0.872 178.627 177.584 0.285 0.000 1.087 60 A CA -0.422 51.823 52.037 0.347 0.000 0.802 60 A CB 0.219 19.489 19.000 0.451 0.000 1.042 60 A HN 0.880 nan 8.150 nan 0.000 0.489 61 D N 0.612 121.143 120.400 0.217 0.000 2.133 61 D HA -0.144 4.498 4.640 0.003 0.000 0.195 61 D C 0.642 176.949 176.300 0.013 0.000 0.997 61 D CA 1.793 55.860 54.000 0.112 0.000 0.840 61 D CB -0.200 40.654 40.800 0.091 0.000 0.947 61 D HN 0.606 nan 8.370 nan 0.000 0.452 62 D N -0.830 119.540 120.400 -0.050 0.000 2.392 62 D HA -0.083 4.559 4.640 0.003 0.000 0.228 62 D C 0.286 176.087 176.300 -0.832 0.000 1.003 62 D CA 0.356 54.125 54.000 -0.386 0.000 0.917 62 D CB -0.262 40.255 40.800 -0.471 0.000 0.890 62 D HN 0.288 nan 8.370 nan 0.000 0.532 63 F N -0.184 119.672 119.950 -0.158 0.000 2.790 63 F HA 0.276 4.804 4.527 0.002 0.000 0.371 63 F C 0.605 176.277 175.800 -0.213 0.000 1.293 63 F CA -0.763 56.998 58.000 -0.398 0.000 1.205 63 F CB 0.464 39.115 39.000 -0.581 0.000 1.047 63 F HN -0.432 nan 8.300 nan 0.000 0.510 64 K N -0.277 120.115 120.400 -0.013 0.000 2.090 64 K HA 0.730 5.051 4.320 0.003 0.000 0.249 64 K C 1.121 177.688 176.600 -0.054 0.000 0.995 64 K CA 0.697 56.931 56.287 -0.089 0.000 0.914 64 K CB 0.886 33.361 32.500 -0.041 0.000 1.057 64 K HN 0.213 nan 8.250 nan 0.000 0.462 65 G N 1.252 109.959 108.800 -0.154 0.000 4.039 65 G HA2 -0.372 3.590 3.960 0.003 0.000 0.220 65 G HA3 -0.372 3.590 3.960 0.003 0.000 0.220 65 G C 0.856 175.664 174.900 -0.153 0.000 1.391 65 G CA 0.447 45.473 45.100 -0.123 0.000 0.920 65 G HN 0.541 nan 8.290 nan 0.000 0.599 66 R N -0.030 120.406 120.500 -0.107 0.000 2.334 66 R HA 0.418 4.759 4.340 0.003 0.000 0.216 66 R C -0.355 175.587 176.300 -0.596 0.000 0.905 66 R CA 0.040 55.943 56.100 -0.329 0.000 1.064 66 R CB 0.202 30.260 30.300 -0.404 0.000 1.046 66 R HN 0.313 nan 8.270 nan 0.000 0.508 67 F N 0.539 120.292 119.950 -0.328 0.000 2.482 67 F HA 0.578 5.107 4.527 0.002 0.000 0.331 67 F C 0.008 175.441 175.800 -0.612 0.000 1.115 67 F CA -1.303 56.464 58.000 -0.388 0.000 0.955 67 F CB 1.808 40.638 39.000 -0.284 0.000 1.136 67 F HN -0.181 nan 8.300 nan 0.000 0.452 68 A N 3.999 126.659 122.820 -0.267 0.000 2.374 68 A HA 0.788 5.109 4.320 0.003 0.000 0.305 68 A C -1.438 176.149 177.584 0.005 0.000 1.053 68 A CA -0.552 51.384 52.037 -0.169 0.000 0.726 68 A CB 0.640 19.572 19.000 -0.115 0.000 1.229 68 A HN 0.675 nan 8.150 nan 0.000 0.431 69 F N 2.359 122.422 119.950 0.187 0.000 2.415 69 F HA 0.556 5.084 4.527 0.002 0.000 0.348 69 F C 1.028 176.897 175.800 0.115 0.000 1.119 69 F CA -0.277 57.763 58.000 0.067 0.000 1.069 69 F CB 2.096 41.103 39.000 0.012 0.000 1.124 69 F HN 0.701 nan 8.300 nan 0.000 0.472 70 S N 3.787 119.711 115.700 0.373 0.000 2.697 70 S HA 0.890 5.362 4.470 0.003 0.000 0.289 70 S C -1.209 173.637 174.600 0.410 0.000 1.149 70 S CA -0.919 57.463 58.200 0.302 0.000 0.850 70 S CB 2.332 65.648 63.200 0.194 0.000 1.151 70 S HN 0.554 nan 8.310 nan 0.000 0.491 71 L N 0.118 121.553 121.223 0.353 0.000 2.327 71 L HA 0.754 5.095 4.340 0.003 0.000 0.258 71 L C -1.112 175.959 176.870 0.335 0.000 1.024 71 L CA -0.717 54.355 54.840 0.387 0.000 0.825 71 L CB 2.141 44.410 42.059 0.349 0.000 1.386 71 L HN 0.836 nan 8.230 nan 0.000 0.417 72 E N -0.291 120.076 120.200 0.279 0.000 3.132 72 E HA 0.147 4.498 4.350 0.003 0.000 0.241 72 E C 0.571 177.188 176.600 0.028 0.000 1.196 72 E CA -0.081 56.431 56.400 0.187 0.000 0.869 72 E CB 0.720 30.603 29.700 0.305 0.000 1.387 72 E HN 0.657 nan 8.360 nan 0.000 0.393 73 T N -0.577 114.026 114.554 0.080 0.000 2.665 73 T HA -0.290 4.062 4.350 0.003 0.000 0.268 73 T C 1.847 176.529 174.700 -0.030 0.000 1.035 73 T CA 1.914 64.055 62.100 0.068 0.000 1.151 73 T CB -0.620 68.333 68.868 0.142 0.000 0.862 73 T HN 0.314 nan 8.240 nan 0.000 0.438 74 S N 2.257 117.953 115.700 -0.007 0.000 2.440 74 S HA 0.122 4.594 4.470 0.003 0.000 0.240 74 S C 1.958 176.517 174.600 -0.069 0.000 1.014 74 S CA 0.773 58.959 58.200 -0.023 0.000 0.980 74 S CB -0.705 62.494 63.200 -0.003 0.000 0.775 74 S HN 0.927 nan 8.310 nan 0.000 0.499 75 A N 0.123 122.875 122.820 -0.113 0.000 2.503 75 A HA 0.668 4.989 4.320 0.003 0.000 0.263 75 A C 0.867 178.250 177.584 -0.334 0.000 1.258 75 A CA 0.118 52.061 52.037 -0.157 0.000 0.936 75 A CB -0.263 18.687 19.000 -0.083 0.000 1.070 75 A HN 0.553 nan 8.150 nan 0.000 0.522 76 S N 0.544 115.919 115.700 -0.543 0.000 3.477 76 S HA -0.133 4.338 4.470 0.003 0.000 0.371 76 S C 0.168 174.000 174.600 -1.279 0.000 0.965 76 S CA 1.229 58.715 58.200 -1.190 0.000 1.239 76 S CB -1.587 61.238 63.200 -0.626 0.000 0.918 76 S HN 0.751 nan 8.310 nan 0.000 0.498 77 T N 1.132 115.083 114.554 -1.004 0.000 2.893 77 T HA 0.737 5.089 4.350 0.003 0.000 0.293 77 T C -0.072 174.433 174.700 -0.326 0.000 1.027 77 T CA 0.019 61.774 62.100 -0.575 0.000 0.988 77 T CB 1.977 70.573 68.868 -0.453 0.000 1.043 77 T HN 0.532 nan 8.240 nan 0.000 0.461 78 A N 2.346 125.090 122.820 -0.127 0.000 2.337 78 A HA 0.894 5.215 4.320 0.003 0.000 0.331 78 A C -1.686 175.897 177.584 -0.001 0.000 1.137 78 A CA -0.640 51.497 52.037 0.166 0.000 0.807 78 A CB 0.816 20.028 19.000 0.353 0.000 1.250 78 A HN 0.797 nan 8.150 nan 0.000 0.468 79 Y N -0.192 120.358 120.300 0.417 0.000 2.545 79 Y HA 0.623 5.175 4.550 0.002 0.000 0.348 79 Y C -0.520 175.422 175.900 0.069 0.000 1.002 79 Y CA -0.844 57.416 58.100 0.267 0.000 1.039 79 Y CB 2.294 40.830 38.460 0.127 0.000 1.271 79 Y HN 0.604 nan 8.280 nan 0.000 0.467 80 L N 3.063 124.230 121.223 -0.094 0.000 2.376 80 L HA 0.545 4.886 4.340 0.003 0.000 0.275 80 L C -1.057 175.677 176.870 -0.225 0.000 0.987 80 L CA -0.436 54.131 54.840 -0.456 0.000 0.828 80 L CB 1.719 43.021 42.059 -1.262 0.000 1.249 80 L HN 0.764 nan 8.230 nan 0.000 0.409 81 Q N 4.344 124.042 119.800 -0.169 0.000 2.348 81 Q HA 0.843 5.185 4.340 0.003 0.000 0.271 81 Q C -1.992 173.836 176.000 -0.288 0.000 1.067 81 Q CA -0.812 54.879 55.803 -0.188 0.000 0.839 81 Q CB 1.983 30.638 28.738 -0.139 0.000 1.354 81 Q HN 0.812 nan 8.270 nan 0.000 0.447 82 L N 2.219 123.377 121.223 -0.107 0.000 2.565 82 L HA 0.504 4.846 4.340 0.003 0.000 0.261 82 L C -1.274 175.583 176.870 -0.022 0.000 0.932 82 L CA -0.603 54.193 54.840 -0.073 0.000 0.878 82 L CB 2.472 44.500 42.059 -0.052 0.000 1.333 82 L HN 0.630 nan 8.230 nan 0.000 0.409 83 K N 1.166 121.572 120.400 0.011 0.000 2.295 83 K HA 0.469 4.791 4.320 0.003 0.000 0.239 83 K C 0.338 176.977 176.600 0.065 0.000 0.991 83 K CA -0.797 55.511 56.287 0.034 0.000 0.845 83 K CB 1.880 34.404 32.500 0.040 0.000 1.197 83 K HN 0.468 nan 8.250 nan 0.000 0.441 84 N N 1.355 120.092 118.700 0.062 0.000 2.069 84 N HA -0.200 4.542 4.740 0.003 0.000 0.191 84 N C 0.973 176.542 175.510 0.098 0.000 1.031 84 N CA 1.187 54.284 53.050 0.078 0.000 0.852 84 N CB 0.103 38.628 38.487 0.062 0.000 1.018 84 N HN 0.544 nan 8.380 nan 0.000 0.423 85 E N 1.009 121.265 120.200 0.093 0.000 2.401 85 E HA -0.167 4.184 4.350 0.003 0.000 0.199 85 E C 0.300 176.997 176.600 0.160 0.000 1.023 85 E CA 0.899 57.364 56.400 0.108 0.000 0.859 85 E CB -0.197 29.554 29.700 0.085 0.000 0.780 85 E HN 0.437 nan 8.360 nan 0.000 0.523 86 D N 1.322 121.836 120.400 0.190 0.000 2.355 86 D HA -0.015 4.626 4.640 0.003 0.000 0.218 86 D C -0.056 176.431 176.300 0.311 0.000 1.004 86 D CA 0.410 54.592 54.000 0.302 0.000 0.880 86 D CB -0.072 40.883 40.800 0.259 0.000 0.911 86 D HN 0.035 nan 8.370 nan 0.000 0.528 87 T N 1.647 116.325 114.554 0.206 0.000 2.765 87 T HA 0.402 4.753 4.350 0.003 0.000 0.284 87 T C 0.277 175.062 174.700 0.143 0.000 0.946 87 T CA 0.073 62.281 62.100 0.180 0.000 1.185 87 T CB 0.476 69.429 68.868 0.141 0.000 0.887 87 T HN 0.145 nan 8.240 nan 0.000 0.532 88 A N 3.513 126.412 122.820 0.132 0.000 2.438 88 A HA 0.698 5.020 4.320 0.003 0.000 0.301 88 A C -0.506 177.003 177.584 -0.125 0.000 1.101 88 A CA -0.995 51.014 52.037 -0.046 0.000 0.621 88 A CB 0.876 19.760 19.000 -0.193 0.000 1.350 88 A HN 0.491 nan 8.150 nan 0.000 0.496 89 T N 1.022 115.419 114.554 -0.261 0.000 2.794 89 T HA 0.613 4.964 4.350 0.003 0.000 0.280 89 T C -1.493 172.901 174.700 -0.511 0.000 0.987 89 T CA 0.344 62.260 62.100 -0.305 0.000 0.993 89 T CB 0.234 68.891 68.868 -0.352 0.000 0.939 89 T HN 0.338 nan 8.240 nan 0.000 0.449 90 Y N 2.371 122.575 120.300 -0.161 0.000 2.328 90 Y HA 0.555 5.107 4.550 0.002 0.000 0.337 90 Y C -0.307 175.584 175.900 -0.015 0.000 0.966 90 Y CA -1.087 57.032 58.100 0.033 0.000 1.136 90 Y CB 0.784 39.341 38.460 0.160 0.000 1.170 90 Y HN 0.549 nan 8.280 nan 0.000 0.470 91 F N 2.401 122.547 119.950 0.326 0.000 2.458 91 F HA 0.621 5.149 4.527 0.002 0.000 0.330 91 F C 0.157 175.960 175.800 0.004 0.000 1.082 91 F CA -1.089 57.040 58.000 0.215 0.000 0.995 91 F CB 1.149 40.326 39.000 0.295 0.000 1.170 91 F HN 0.482 nan 8.300 nan 0.000 0.478 92 c N 1.028 119.561 118.600 -0.112 0.000 2.435 92 c HA 1.012 5.583 4.570 0.003 0.000 0.333 92 c C -0.352 173.424 174.090 -0.523 0.000 1.202 92 c CA -0.833 55.036 56.329 -0.767 0.000 1.830 92 c CB 0.458 42.257 42.510 -1.185 0.000 2.326 92 c HN 1.106 nan 8.230 nan 0.000 0.507 93 A N 2.266 124.666 122.820 -0.701 0.000 2.574 93 A HA 0.808 5.129 4.320 0.003 0.000 0.297 93 A C -0.802 176.508 177.584 -0.456 0.000 1.062 93 A CA -0.632 50.928 52.037 -0.794 0.000 0.686 93 A CB 1.126 19.051 19.000 -1.791 0.000 1.285 93 A HN 1.051 nan 8.150 nan 0.000 0.403 94 R N 1.032 121.329 120.500 -0.337 0.000 2.308 94 R HA 0.504 4.846 4.340 0.003 0.000 0.305 94 R C -1.512 174.777 176.300 -0.018 0.000 1.053 94 R CA -0.217 55.768 56.100 -0.191 0.000 0.957 94 R CB 0.416 30.457 30.300 -0.430 0.000 1.022 94 R HN 0.594 nan 8.270 nan 0.000 0.461 95 F N 5.688 125.566 119.950 -0.119 0.000 2.420 95 F HA 0.382 4.911 4.527 0.002 0.000 0.342 95 F C -0.848 174.867 175.800 -0.141 0.000 1.113 95 F CA -0.772 57.081 58.000 -0.245 0.000 1.059 95 F CB 0.826 39.556 39.000 -0.450 0.000 1.128 95 F HN 0.331 nan 8.300 nan 0.000 0.475 96 L N 5.668 126.476 121.223 -0.691 0.000 2.358 96 L HA 0.228 4.569 4.340 0.003 0.000 0.268 96 L C 1.192 177.679 176.870 -0.638 0.000 1.032 96 L CA -1.106 53.465 54.840 -0.449 0.000 0.805 96 L CB 1.109 42.956 42.059 -0.354 0.000 1.253 96 L HN 0.568 nan 8.230 nan 0.000 0.452 97 L N 0.827 121.867 121.223 -0.305 0.000 2.129 97 L HA -0.134 4.208 4.340 0.003 0.000 0.212 97 L C 2.170 178.842 176.870 -0.329 0.000 1.087 97 L CA 1.801 56.479 54.840 -0.271 0.000 0.757 97 L CB -0.741 41.230 42.059 -0.147 0.000 0.896 97 L HN 0.647 nan 8.230 nan 0.000 0.434 98 R N 0.278 120.573 120.500 -0.342 0.000 2.346 98 R HA 0.017 4.358 4.340 0.003 0.000 0.225 98 R C -0.229 175.834 176.300 -0.395 0.000 0.987 98 R CA -0.132 55.789 56.100 -0.298 0.000 1.106 98 R CB 0.124 30.293 30.300 -0.218 0.000 1.090 98 R HN 0.333 nan 8.270 nan 0.000 0.502 99 Q N -0.405 118.992 119.800 -0.670 0.000 2.440 99 Q HA -0.171 4.171 4.340 0.003 0.000 0.325 99 Q C -1.382 174.241 176.000 -0.628 0.000 1.454 99 Q CA 1.002 56.355 55.803 -0.751 0.000 0.828 99 Q CB -2.178 26.405 28.738 -0.259 0.000 1.104 99 Q HN 0.191 nan 8.270 nan 0.000 0.358 100 F N 1.119 121.015 119.950 -0.090 0.000 2.427 100 F HA 0.295 4.823 4.527 0.003 0.000 0.348 100 F C 1.308 177.021 175.800 -0.145 0.000 1.125 100 F CA -1.093 56.763 58.000 -0.240 0.000 0.989 100 F CB 1.171 39.848 39.000 -0.539 0.000 1.165 100 F HN 0.067 nan 8.300 nan 0.000 0.442 101 D N 0.700 121.057 120.400 -0.071 0.000 2.338 101 D HA 0.072 4.713 4.640 0.003 0.000 0.208 101 D C -0.027 176.259 176.300 -0.023 0.000 0.997 101 D CA 0.632 54.598 54.000 -0.056 0.000 0.880 101 D CB 0.309 41.005 40.800 -0.172 0.000 0.980 101 D HN 0.160 nan 8.370 nan 0.000 0.509 102 V N 0.673 120.505 119.914 -0.137 0.000 2.588 102 V HA 0.435 4.557 4.120 0.003 0.000 0.304 102 V C -1.325 174.694 176.094 -0.124 0.000 1.042 102 V CA -0.897 61.355 62.300 -0.079 0.000 0.877 102 V CB 1.824 33.525 31.823 -0.203 0.000 0.996 102 V HN 0.042 nan 8.190 nan 0.000 0.425 103 W N 1.798 123.042 121.300 -0.094 0.000 2.761 103 W HA 0.753 5.415 4.660 0.003 0.000 0.340 103 W C 0.648 177.155 176.519 -0.020 0.000 1.072 103 W CA -0.508 56.782 57.345 -0.092 0.000 1.215 103 W CB 1.720 31.101 29.460 -0.132 0.000 1.420 103 W HN 0.781 nan 8.180 nan 0.000 0.519 104 G N 0.313 109.266 108.800 0.254 0.000 2.599 104 G HA2 0.436 4.397 3.960 0.003 0.000 0.264 104 G HA3 0.436 4.397 3.960 0.003 0.000 0.264 104 G C 0.615 175.719 174.900 0.340 0.000 1.200 104 G CA -0.083 45.142 45.100 0.207 0.000 0.896 104 G HN 0.727 nan 8.290 nan 0.000 0.536 105 A N -0.742 122.214 122.820 0.227 0.000 2.119 105 A HA 0.521 4.843 4.320 0.003 0.000 0.216 105 A C 1.475 179.184 177.584 0.208 0.000 1.152 105 A CA 1.448 53.620 52.037 0.226 0.000 0.708 105 A CB -0.816 18.252 19.000 0.114 0.000 0.805 105 A HN 2.554 nan 8.150 nan 0.000 0.460 106 G N -2.388 106.462 108.800 0.082 0.000 2.712 106 G HA2 0.115 4.077 3.960 0.003 0.000 0.686 106 G HA3 0.115 4.077 3.960 0.003 0.000 0.686 106 G C -0.520 174.283 174.900 -0.162 0.000 1.181 106 G CA -0.355 44.533 45.100 -0.354 0.000 0.762 106 G HN 0.584 nan 8.290 nan 0.000 0.641 107 T N 2.280 116.773 114.554 -0.102 0.000 2.815 107 T HA 0.641 4.993 4.350 0.003 0.000 0.289 107 T C 0.395 175.124 174.700 0.050 0.000 1.000 107 T CA -0.083 62.029 62.100 0.021 0.000 0.958 107 T CB 1.336 70.273 68.868 0.114 0.000 0.944 107 T HN 0.775 nan 8.240 nan 0.000 0.442 108 T N 3.231 117.794 114.554 0.014 0.000 2.780 108 T HA 0.442 4.794 4.350 0.003 0.000 0.294 108 T C 0.082 174.840 174.700 0.096 0.000 0.949 108 T CA -0.469 61.654 62.100 0.039 0.000 1.074 108 T CB 0.717 69.578 68.868 -0.012 0.000 0.910 108 T HN 0.297 nan 8.240 nan 0.000 0.501 109 V N 4.115 124.137 119.914 0.181 0.000 2.384 109 V HA 0.409 4.531 4.120 0.003 0.000 0.287 109 V C 0.237 176.417 176.094 0.142 0.000 1.020 109 V CA -0.743 61.654 62.300 0.161 0.000 0.850 109 V CB 1.807 33.758 31.823 0.214 0.000 0.987 109 V HN 0.964 nan 8.190 nan 0.000 0.436 110 T N 4.547 119.159 114.554 0.096 0.000 2.772 110 T HA 0.442 4.794 4.350 0.003 0.000 0.288 110 T C -0.244 174.531 174.700 0.125 0.000 0.994 110 T CA -0.331 61.833 62.100 0.107 0.000 0.951 110 T CB 1.367 70.274 68.868 0.066 0.000 0.933 110 T HN 0.319 nan 8.240 nan 0.000 0.447 111 V N 3.790 123.785 119.914 0.137 0.000 2.318 111 V HA 0.681 4.803 4.120 0.003 0.000 0.271 111 V C 0.224 176.403 176.094 0.141 0.000 1.030 111 V CA -0.202 62.170 62.300 0.120 0.000 0.844 111 V CB 0.716 32.598 31.823 0.098 0.000 1.015 111 V HN 0.939 nan 8.190 nan 0.000 0.460 112 S N 3.197 118.992 115.700 0.159 0.000 2.588 112 S HA 0.465 4.937 4.470 0.003 0.000 0.269 112 S C 0.506 175.171 174.600 0.109 0.000 1.157 112 S CA -0.104 58.192 58.200 0.159 0.000 0.824 112 S CB 2.338 65.725 63.200 0.311 0.000 1.126 112 S HN 0.459 nan 8.310 nan 0.000 0.464 113 S N 1.011 116.730 115.700 0.032 0.000 2.511 113 S HA 0.427 4.898 4.470 0.003 0.000 0.214 113 S C 0.826 175.392 174.600 -0.057 0.000 0.997 113 S CA 0.253 58.453 58.200 -0.000 0.000 0.908 113 S CB 0.059 63.247 63.200 -0.021 0.000 0.803 113 S HN 1.043 nan 8.310 nan 0.000 0.504 114 A N 2.410 125.119 122.820 -0.185 0.000 2.555 114 A HA 0.134 4.456 4.320 0.003 0.000 0.233 114 A C 0.392 177.837 177.584 -0.230 0.000 1.060 114 A CA 0.295 52.059 52.037 -0.453 0.000 0.759 114 A CB 0.000 18.220 19.000 -1.300 0.000 0.995 114 A HN 0.368 nan 8.150 nan 0.000 0.506 115 K N 1.568 121.865 120.400 -0.171 0.000 2.276 115 K HA 0.236 4.558 4.320 0.003 0.000 0.283 115 K C -0.303 176.413 176.600 0.192 0.000 1.044 115 K CA -0.181 56.121 56.287 0.024 0.000 0.944 115 K CB 0.377 32.877 32.500 0.001 0.000 1.012 115 K HN 0.689 nan 8.250 nan 0.000 0.472 116 T N 3.393 118.114 114.554 0.279 0.000 2.867 116 T HA 0.055 4.407 4.350 0.003 0.000 0.297 116 T C -0.485 174.383 174.700 0.281 0.000 0.989 116 T CA 0.259 62.575 62.100 0.359 0.000 1.159 116 T CB 0.484 69.497 68.868 0.241 0.000 0.928 116 T HN 0.553 nan 8.240 nan 0.000 0.538 117 T N 6.242 121.002 114.554 0.344 0.000 2.886 117 T HA 0.472 4.823 4.350 0.003 0.000 0.292 117 T C -2.651 172.177 174.700 0.213 0.000 1.012 117 T CA -1.416 60.823 62.100 0.231 0.000 0.982 117 T CB 1.961 70.936 68.868 0.177 0.000 1.018 117 T HN 0.207 nan 8.240 nan 0.000 0.451 118 P HA 0.332 nan 4.420 nan 0.000 0.274 118 P C -2.548 174.760 177.300 0.014 0.000 1.231 118 P CA -1.459 61.697 63.100 0.092 0.000 0.790 118 P CB 0.036 31.784 31.700 0.080 0.000 0.951 119 P HA 0.225 nan 4.420 nan 0.000 0.287 119 P C -0.983 176.248 177.300 -0.114 0.000 1.279 119 P CA -0.472 62.592 63.100 -0.060 0.000 0.867 119 P CB 1.158 32.727 31.700 -0.218 0.000 1.127 120 S N 0.441 116.043 115.700 -0.164 0.000 2.442 120 S HA 0.367 4.839 4.470 0.003 0.000 0.297 120 S C -0.073 174.167 174.600 -0.601 0.000 1.131 120 S CA -0.557 57.410 58.200 -0.389 0.000 1.092 120 S CB 0.601 63.535 63.200 -0.442 0.000 0.998 120 S HN 0.182 nan 8.310 nan 0.000 0.478 121 V N 5.038 124.631 119.914 -0.536 0.000 2.347 121 V HA 0.394 4.515 4.120 0.003 0.000 0.280 121 V C -1.267 174.591 176.094 -0.393 0.000 1.021 121 V CA -0.624 61.437 62.300 -0.399 0.000 0.847 121 V CB 0.088 31.781 31.823 -0.218 0.000 0.990 121 V HN 0.749 nan 8.190 nan 0.000 0.444 122 Y N 6.530 126.839 120.300 0.014 0.000 2.377 122 Y HA 0.564 5.116 4.550 0.003 0.000 0.339 122 Y C -2.093 173.828 175.900 0.035 0.000 1.011 122 Y CA -3.281 54.834 58.100 0.026 0.000 1.093 122 Y CB 1.701 40.179 38.460 0.031 0.000 1.201 122 Y HN 0.411 nan 8.280 nan 0.000 0.455 123 P HA 0.296 nan 4.420 nan 0.000 0.276 123 P C -0.981 176.408 177.300 0.147 0.000 1.244 123 P CA -0.289 62.903 63.100 0.154 0.000 0.801 123 P CB 1.693 33.477 31.700 0.140 0.000 1.006 124 L N 1.332 122.634 121.223 0.132 0.000 2.417 124 L HA 0.544 4.885 4.340 0.003 0.000 0.259 124 L C 0.243 177.136 176.870 0.039 0.000 1.023 124 L CA -0.718 54.175 54.840 0.088 0.000 0.901 124 L CB 1.327 43.441 42.059 0.091 0.000 1.227 124 L HN 0.354 nan 8.230 nan 0.000 0.454 125 A N 4.124 126.974 122.820 0.050 0.000 2.303 125 A HA 0.872 5.193 4.320 0.003 0.000 0.317 125 A C -2.175 175.432 177.584 0.037 0.000 1.149 125 A CA -1.218 50.840 52.037 0.035 0.000 0.822 125 A CB 0.320 19.417 19.000 0.161 0.000 1.131 125 A HN 0.461 nan 8.150 nan 0.000 0.493 126 P HA 0.124 nan 4.420 nan 0.000 0.268 126 P C 0.911 178.260 177.300 0.082 0.000 1.204 126 P CA 0.278 63.404 63.100 0.042 0.000 0.768 126 P CB 0.970 32.694 31.700 0.041 0.000 0.842 127 G N 2.193 111.025 108.800 0.055 0.000 2.443 127 G HA2 -0.082 3.879 3.960 0.003 0.000 0.219 127 G HA3 -0.082 3.879 3.960 0.003 0.000 0.219 127 G C 0.732 175.667 174.900 0.058 0.000 1.131 127 G CA 0.355 45.487 45.100 0.053 0.000 0.775 127 G HN 0.545 nan 8.290 nan 0.000 0.547 128 S N -1.270 114.468 115.700 0.063 0.000 2.589 128 S HA 0.701 5.173 4.470 0.003 0.000 0.272 128 S C 0.465 175.117 174.600 0.087 0.000 1.096 128 S CA 0.136 58.372 58.200 0.061 0.000 0.985 128 S CB 1.463 64.691 63.200 0.047 0.000 1.278 128 S HN 0.710 nan 8.310 nan 0.000 0.528 129 A N -0.441 122.425 122.820 0.077 0.000 2.716 129 A HA 0.652 4.974 4.320 0.003 0.000 0.197 129 A C 0.165 177.790 177.584 0.069 0.000 1.118 129 A CA 0.026 52.117 52.037 0.091 0.000 1.293 129 A CB -0.803 18.236 19.000 0.065 0.000 1.198 129 A HN 0.881 nan 8.150 nan 0.000 0.506 130 A N 0.726 123.582 122.820 0.060 0.000 2.504 130 A HA 0.489 4.810 4.320 0.003 0.000 0.242 130 A C 0.626 178.240 177.584 0.050 0.000 1.100 130 A CA 0.857 52.921 52.037 0.045 0.000 0.786 130 A CB 0.078 19.101 19.000 0.037 0.000 1.050 130 A HN 1.074 nan 8.150 nan 0.000 0.512 135 M N 1.626 121.234 119.600 0.012 0.000 2.363 135 M HA 0.602 5.084 4.480 0.003 0.000 0.343 135 M C -0.901 175.400 176.300 0.001 0.000 1.165 135 M CA -0.641 54.660 55.300 0.001 0.000 1.046 135 M CB 1.285 33.877 32.600 -0.012 0.000 1.648 135 M HN 0.638 nan 8.290 nan 0.000 0.452 136 V N 2.203 122.110 119.914 -0.012 0.000 2.495 136 V HA 0.462 4.583 4.120 0.003 0.000 0.298 136 V C 0.012 176.029 176.094 -0.129 0.000 1.031 136 V CA -0.594 61.687 62.300 -0.032 0.000 0.871 136 V CB 1.979 33.826 31.823 0.040 0.000 0.988 136 V HN 0.869 nan 8.190 nan 0.000 0.432 137 T N 6.495 120.966 114.554 -0.138 0.000 2.771 137 T HA 0.726 5.077 4.350 0.003 0.000 0.281 137 T C -0.518 174.028 174.700 -0.257 0.000 0.982 137 T CA -0.243 61.751 62.100 -0.177 0.000 0.978 137 T CB 1.015 69.830 68.868 -0.089 0.000 0.930 137 T HN 0.236 nan 8.240 nan 0.000 0.447 138 L N 2.070 123.079 121.223 -0.357 0.000 2.279 138 L HA 0.958 5.299 4.340 0.003 0.000 0.262 138 L C 0.667 177.412 176.870 -0.209 0.000 1.019 138 L CA -0.417 54.199 54.840 -0.373 0.000 0.823 138 L CB 1.846 43.551 42.059 -0.590 0.000 1.358 138 L HN 0.830 nan 8.230 nan 0.000 0.432 139 G N -1.361 107.450 108.800 0.017 0.000 2.682 139 G HA2 0.569 4.530 3.960 0.003 0.000 0.290 139 G HA3 0.569 4.530 3.960 0.003 0.000 0.290 139 G C -2.150 172.997 174.900 0.412 0.000 1.425 139 G CA -0.497 44.751 45.100 0.246 0.000 0.807 139 G HN 0.686 nan 8.290 nan 0.000 0.482 140 c N 0.790 119.613 118.600 0.371 0.000 2.599 140 c HA 0.672 5.244 4.570 0.003 0.000 0.354 140 c C -1.023 173.152 174.090 0.142 0.000 1.092 140 c CA -0.757 55.684 56.329 0.188 0.000 1.280 140 c CB 0.010 42.511 42.510 -0.015 0.000 1.829 140 c HN 0.869 nan 8.230 nan 0.000 0.454 141 L N 7.260 128.563 121.223 0.133 0.000 2.264 141 L HA 0.769 5.111 4.340 0.003 0.000 0.289 141 L C -0.675 176.235 176.870 0.068 0.000 1.044 141 L CA 0.204 55.130 54.840 0.145 0.000 0.807 141 L CB 1.471 43.670 42.059 0.234 0.000 1.192 141 L HN 0.535 nan 8.230 nan 0.000 0.425 142 V N 6.145 126.101 119.914 0.070 0.000 2.325 142 V HA 0.498 4.619 4.120 0.003 0.000 0.280 142 V C -0.214 175.979 176.094 0.165 0.000 1.016 142 V CA -0.660 61.653 62.300 0.021 0.000 0.818 142 V CB 0.820 32.622 31.823 -0.035 0.000 1.019 142 V HN 0.861 nan 8.190 nan 0.000 0.434 143 K N 2.070 122.549 120.400 0.132 0.000 2.395 143 K HA 0.859 5.180 4.320 0.003 0.000 0.245 143 K C 0.496 177.196 176.600 0.167 0.000 1.017 143 K CA -0.414 55.988 56.287 0.190 0.000 0.852 143 K CB 2.091 34.697 32.500 0.176 0.000 1.311 143 K HN 0.919 nan 8.250 nan 0.000 0.452 144 G N 0.945 109.806 108.800 0.103 0.000 2.272 144 G HA2 -0.264 3.698 3.960 0.003 0.000 0.280 144 G HA3 -0.264 3.698 3.960 0.003 0.000 0.280 144 G C -0.749 174.210 174.900 0.098 0.000 1.067 144 G CA 0.968 46.105 45.100 0.062 0.000 0.902 144 G HN 0.771 nan 8.290 nan 0.000 0.500 145 Y N -2.333 117.991 120.300 0.040 0.000 2.602 145 Y HA 0.882 5.433 4.550 0.002 0.000 0.342 145 Y C -0.702 175.340 175.900 0.235 0.000 1.029 145 Y CA -3.128 54.962 58.100 -0.017 0.000 1.080 145 Y CB 1.591 39.840 38.460 -0.351 0.000 1.284 145 Y HN 0.445 nan 8.280 nan 0.000 0.485 146 F N 3.548 123.643 119.950 0.241 0.000 2.635 146 F HA 0.674 5.202 4.527 0.002 0.000 0.314 146 F C -3.058 173.022 175.800 0.466 0.000 1.119 146 F CA -1.921 56.281 58.000 0.336 0.000 1.000 146 F CB 2.556 41.647 39.000 0.152 0.000 1.278 146 F HN 0.473 nan 8.300 nan 0.000 0.446 147 P HA 0.288 nan 4.420 nan 0.000 0.328 147 P C -1.041 176.203 177.300 -0.093 0.000 1.288 147 P CA -0.326 62.261 63.100 -0.854 0.000 0.786 147 P CB 1.413 32.460 31.700 -1.087 0.000 1.388 148 E N 0.283 120.301 120.200 -0.304 0.000 2.408 148 E HA 0.243 4.594 4.350 0.003 0.000 0.259 148 E C -1.746 174.797 176.600 -0.094 0.000 1.110 148 E CA -0.777 55.510 56.400 -0.189 0.000 0.929 148 E CB -0.217 29.270 29.700 -0.355 0.000 0.971 148 E HN 0.432 nan 8.360 nan 0.000 0.438 149 P HA 0.410 nan 4.420 nan 0.000 0.310 149 P C -1.161 176.127 177.300 -0.020 0.000 1.278 149 P CA -0.643 62.433 63.100 -0.040 0.000 0.892 149 P CB 1.549 33.210 31.700 -0.065 0.000 1.352 150 V N -3.388 116.468 119.914 -0.097 0.000 2.789 150 V HA 0.807 4.928 4.120 0.003 0.000 0.311 150 V C -0.304 175.718 176.094 -0.121 0.000 1.073 150 V CA -0.694 61.504 62.300 -0.170 0.000 0.921 150 V CB 1.091 32.639 31.823 -0.458 0.000 1.009 150 V HN 0.769 nan 8.190 nan 0.000 0.426 151 T N 0.698 115.186 114.554 -0.111 0.000 2.824 151 T HA 0.824 5.176 4.350 0.003 0.000 0.280 151 T C -0.592 174.039 174.700 -0.114 0.000 0.995 151 T CA -0.707 61.340 62.100 -0.088 0.000 1.009 151 T CB 1.538 70.363 68.868 -0.072 0.000 0.955 151 T HN 0.955 nan 8.240 nan 0.000 0.452 152 V N 3.562 123.415 119.914 -0.102 0.000 2.531 152 V HA 0.746 4.867 4.120 0.003 0.000 0.301 152 V C 0.297 176.299 176.094 -0.153 0.000 1.034 152 V CA -0.719 61.483 62.300 -0.164 0.000 0.865 152 V CB 1.667 33.406 31.823 -0.139 0.000 0.995 152 V HN 1.303 nan 8.190 nan 0.000 0.424 153 T N 0.049 114.456 114.554 -0.244 0.000 2.901 153 T HA 0.751 5.102 4.350 0.003 0.000 0.293 153 T C -1.450 173.057 174.700 -0.321 0.000 1.084 153 T CA -0.750 61.262 62.100 -0.147 0.000 1.008 153 T CB 1.957 70.788 68.868 -0.063 0.000 1.170 153 T HN 0.437 nan 8.240 nan 0.000 0.509 154 W N 0.776 122.066 121.300 -0.017 0.000 2.656 154 W HA 0.559 5.219 4.660 0.001 0.000 0.327 154 W C -0.080 176.436 176.519 -0.005 0.000 1.041 154 W CA -0.407 56.931 57.345 -0.013 0.000 1.229 154 W CB 0.935 30.381 29.460 -0.022 0.000 1.397 154 W HN 0.801 nan 8.180 nan 0.000 0.479 155 N N 1.889 120.705 118.700 0.194 0.000 2.725 155 N HA -0.236 4.506 4.740 0.003 0.000 0.251 155 N C 0.152 175.707 175.510 0.075 0.000 1.031 155 N CA 1.566 54.692 53.050 0.127 0.000 0.720 155 N CB -1.666 36.907 38.487 0.144 0.000 0.930 155 N HN 0.519 nan 8.380 nan 0.000 0.543 156 S N -2.408 113.313 115.700 0.035 0.000 3.581 156 S HA -0.150 4.321 4.470 0.003 0.000 0.354 156 S C 1.425 176.040 174.600 0.024 0.000 1.059 156 S CA 1.826 60.033 58.200 0.012 0.000 1.060 156 S CB -1.490 61.717 63.200 0.011 0.000 0.908 156 S HN 1.597 nan 8.310 nan 0.000 0.475 157 G N -0.412 108.416 108.800 0.047 0.000 2.217 157 G HA2 -0.362 3.599 3.960 0.003 0.000 0.246 157 G HA3 -0.362 3.599 3.960 0.003 0.000 0.246 157 G C 0.998 175.931 174.900 0.055 0.000 0.990 157 G CA 0.930 46.060 45.100 0.049 0.000 0.627 157 G HN 1.659 nan 8.290 nan 0.000 0.522 158 S N -0.657 115.077 115.700 0.058 0.000 2.447 158 S HA 0.278 4.750 4.470 0.003 0.000 0.233 158 S C 1.113 175.745 174.600 0.054 0.000 1.006 158 S CA 0.977 59.206 58.200 0.049 0.000 0.957 158 S CB 0.195 63.424 63.200 0.048 0.000 0.773 158 S HN 0.783 nan 8.310 nan 0.000 0.507 159 L N 2.540 123.816 121.223 0.087 0.000 2.297 159 L HA 0.399 4.740 4.340 0.003 0.000 0.277 159 L C 0.577 177.492 176.870 0.074 0.000 1.040 159 L CA -0.188 54.697 54.840 0.073 0.000 0.867 159 L CB 1.350 43.477 42.059 0.113 0.000 1.244 159 L HN 0.462 nan 8.230 nan 0.000 0.433 160 S N -0.537 115.175 115.700 0.020 0.000 2.593 160 S HA 0.184 4.656 4.470 0.003 0.000 0.235 160 S C 0.654 175.222 174.600 -0.053 0.000 1.059 160 S CA -0.341 57.864 58.200 0.007 0.000 0.953 160 S CB 0.437 63.644 63.200 0.011 0.000 0.897 160 S HN 0.437 nan 8.310 nan 0.000 0.507 161 S N 1.463 117.122 115.700 -0.069 0.000 2.565 161 S HA 0.554 5.025 4.470 0.003 0.000 0.276 161 S C 1.108 175.612 174.600 -0.160 0.000 1.326 161 S CA 0.228 58.368 58.200 -0.099 0.000 1.045 161 S CB 0.674 63.831 63.200 -0.071 0.000 0.918 161 S HN 1.252 nan 8.310 nan 0.000 0.505 162 G N 1.243 109.920 108.800 -0.206 0.000 2.176 162 G HA2 -0.209 3.753 3.960 0.003 0.000 0.252 162 G HA3 -0.209 3.753 3.960 0.003 0.000 0.252 162 G C -0.078 174.583 174.900 -0.399 0.000 1.024 162 G CA 0.068 45.000 45.100 -0.280 0.000 0.755 162 G HN 0.650 nan 8.290 nan 0.000 0.507 163 V N 1.284 120.956 119.914 -0.403 0.000 2.532 163 V HA 0.642 4.764 4.120 0.003 0.000 0.295 163 V C -0.068 175.756 176.094 -0.450 0.000 1.041 163 V CA -0.892 61.200 62.300 -0.348 0.000 0.926 163 V CB 1.785 33.529 31.823 -0.131 0.000 0.992 163 V HN 0.368 nan 8.190 nan 0.000 0.457 164 H N 1.936 120.956 119.070 -0.083 0.000 2.991 164 H HA 0.361 4.918 4.556 0.002 0.000 0.304 164 H C -0.579 174.627 175.328 -0.204 0.000 1.040 164 H CA -0.407 55.495 56.048 -0.243 0.000 1.410 164 H CB 1.713 31.290 29.762 -0.309 0.000 1.529 164 H HN 0.537 nan 8.280 nan 0.000 0.509 165 T N 5.022 119.536 114.554 -0.066 0.000 2.753 165 T HA 0.283 4.635 4.350 0.003 0.000 0.297 165 T C 0.316 174.977 174.700 -0.065 0.000 0.981 165 T CA -0.476 61.664 62.100 0.067 0.000 0.956 165 T CB -0.117 68.808 68.868 0.096 0.000 0.936 165 T HN 0.135 nan 8.240 nan 0.000 0.463 166 F N 4.950 124.969 119.950 0.114 0.000 2.389 166 F HA 0.351 4.879 4.527 0.003 0.000 0.337 166 F C -1.380 174.469 175.800 0.080 0.000 1.112 166 F CA -2.543 55.508 58.000 0.085 0.000 1.192 166 F CB 0.046 39.091 39.000 0.074 0.000 1.185 166 F HN 0.322 nan 8.300 nan 0.000 0.552 167 P HA 0.133 nan 4.420 nan 0.000 0.268 167 P C -0.704 176.709 177.300 0.187 0.000 1.204 167 P CA -0.240 62.953 63.100 0.155 0.000 0.768 167 P CB 0.640 32.411 31.700 0.118 0.000 0.842 168 A N 3.608 126.530 122.820 0.169 0.000 2.466 168 A HA 0.305 4.626 4.320 0.003 0.000 0.238 168 A C 0.093 177.816 177.584 0.231 0.000 1.074 168 A CA -0.134 52.031 52.037 0.213 0.000 0.774 168 A CB 0.007 19.135 19.000 0.214 0.000 1.015 168 A HN 0.415 nan 8.150 nan 0.000 0.498 169 V N 2.660 122.710 119.914 0.226 0.000 2.495 169 V HA 0.382 4.503 4.120 0.003 0.000 0.298 169 V C -0.271 175.905 176.094 0.136 0.000 1.031 169 V CA -0.587 61.817 62.300 0.172 0.000 0.871 169 V CB 1.255 33.136 31.823 0.096 0.000 0.988 169 V HN 0.822 nan 8.190 nan 0.000 0.432 170 L N 4.179 125.439 121.223 0.062 0.000 2.312 170 L HA 0.625 4.966 4.340 0.003 0.000 0.281 170 L C -0.268 176.504 176.870 -0.163 0.000 1.070 170 L CA 0.600 55.295 54.840 -0.242 0.000 0.805 170 L CB 1.182 43.023 42.059 -0.364 0.000 1.174 170 L HN 0.869 nan 8.230 nan 0.000 0.434 171 Q N 3.167 122.844 119.800 -0.206 0.000 2.331 171 Q HA 0.322 4.663 4.340 0.003 0.000 0.249 171 Q C -0.840 175.071 176.000 -0.148 0.000 0.913 171 Q CA -0.277 55.448 55.803 -0.131 0.000 0.874 171 Q CB 1.355 30.046 28.738 -0.078 0.000 1.384 171 Q HN 0.792 nan 8.270 nan 0.000 0.427 172 S N 4.077 119.695 115.700 -0.137 0.000 3.697 172 S HA -0.146 4.325 4.470 0.003 0.000 0.388 172 S C -0.342 174.141 174.600 -0.195 0.000 0.941 172 S CA 1.122 59.240 58.200 -0.137 0.000 1.247 172 S CB -1.118 62.023 63.200 -0.099 0.000 0.904 172 S HN 1.010 nan 8.310 nan 0.000 0.518 173 D N -1.260 118.982 120.400 -0.264 0.000 2.983 173 D HA -0.211 4.431 4.640 0.003 0.000 0.225 173 D C -0.088 175.995 176.300 -0.363 0.000 1.174 173 D CA 1.573 55.325 54.000 -0.413 0.000 0.831 173 D CB -1.071 39.455 40.800 -0.457 0.000 1.104 173 D HN 0.657 nan 8.370 nan 0.000 0.421 174 L N -0.522 120.523 121.223 -0.298 0.000 2.422 174 L HA 0.478 4.819 4.340 0.003 0.000 0.264 174 L C -0.422 176.210 176.870 -0.397 0.000 0.984 174 L CA -1.037 53.666 54.840 -0.228 0.000 0.819 174 L CB 1.702 43.685 42.059 -0.126 0.000 1.330 174 L HN -0.208 nan 8.230 nan 0.000 0.410 175 Y N -0.013 120.050 120.300 -0.395 0.000 2.420 175 Y HA 0.558 5.109 4.550 0.002 0.000 0.334 175 Y C 0.239 175.867 175.900 -0.453 0.000 1.094 175 Y CA -0.494 57.290 58.100 -0.527 0.000 1.126 175 Y CB 2.332 40.246 38.460 -0.909 0.000 1.217 175 Y HN 0.358 nan 8.280 nan 0.000 0.462 176 T N 4.633 119.210 114.554 0.038 0.000 2.848 176 T HA 0.586 4.938 4.350 0.003 0.000 0.285 176 T C -1.408 173.424 174.700 0.220 0.000 0.995 176 T CA -0.646 61.538 62.100 0.140 0.000 0.970 176 T CB 0.923 69.845 68.868 0.090 0.000 0.976 176 T HN 0.554 nan 8.240 nan 0.000 0.441 177 L N 2.706 124.098 121.223 0.282 0.000 2.393 177 L HA 0.905 5.246 4.340 0.003 0.000 0.260 177 L C -0.847 176.139 176.870 0.193 0.000 1.002 177 L CA -0.479 54.509 54.840 0.248 0.000 0.818 177 L CB 2.075 44.306 42.059 0.286 0.000 1.369 177 L HN 0.763 nan 8.230 nan 0.000 0.412 178 S N 1.591 117.418 115.700 0.211 0.000 2.569 178 S HA 0.784 5.256 4.470 0.003 0.000 0.280 178 S C -0.977 173.845 174.600 0.371 0.000 1.111 178 S CA -0.630 57.696 58.200 0.211 0.000 0.887 178 S CB 1.831 65.087 63.200 0.094 0.000 1.095 178 S HN 0.738 nan 8.310 nan 0.000 0.476 179 S N 1.051 116.973 115.700 0.370 0.000 2.547 179 S HA 0.785 5.257 4.470 0.003 0.000 0.281 179 S C -0.734 174.188 174.600 0.536 0.000 1.118 179 S CA -0.370 58.124 58.200 0.489 0.000 0.947 179 S CB 1.257 64.719 63.200 0.436 0.000 1.053 179 S HN 1.452 nan 8.310 nan 0.000 0.482 180 S N 2.616 118.577 115.700 0.433 0.000 2.600 180 S HA 0.882 5.354 4.470 0.003 0.000 0.300 180 S C -0.973 173.515 174.600 -0.186 0.000 1.087 180 S CA -0.751 57.550 58.200 0.167 0.000 0.965 180 S CB 1.629 64.964 63.200 0.225 0.000 1.089 180 S HN 1.157 nan 8.310 nan 0.000 0.496 181 V N 1.442 121.036 119.914 -0.533 0.000 2.777 181 V HA 0.664 4.786 4.120 0.003 0.000 0.306 181 V C -1.178 174.628 176.094 -0.481 0.000 1.112 181 V CA -0.132 61.738 62.300 -0.718 0.000 0.917 181 V CB 2.154 33.117 31.823 -1.434 0.000 1.018 181 V HN 1.143 nan 8.190 nan 0.000 0.426 182 T N 6.404 120.762 114.554 -0.327 0.000 2.779 182 T HA 0.720 5.072 4.350 0.003 0.000 0.280 182 T C -0.419 174.168 174.700 -0.189 0.000 0.987 182 T CA -0.263 61.706 62.100 -0.218 0.000 0.966 182 T CB 1.286 70.078 68.868 -0.127 0.000 0.933 182 T HN 1.153 nan 8.240 nan 0.000 0.442 183 V N 1.443 121.266 119.914 -0.152 0.000 3.130 183 V HA 0.795 4.916 4.120 0.003 0.000 0.310 183 V C -3.141 172.940 176.094 -0.022 0.000 1.158 183 V CA -3.437 58.812 62.300 -0.085 0.000 1.029 183 V CB 1.688 33.467 31.823 -0.074 0.000 1.057 183 V HN 0.447 nan 8.190 nan 0.000 0.436 184 P HA 0.247 nan 4.420 nan 0.000 0.268 184 P C 0.727 178.069 177.300 0.070 0.000 1.205 184 P CA 0.303 63.420 63.100 0.029 0.000 0.771 184 P CB 0.810 32.525 31.700 0.025 0.000 0.858 185 S N 0.965 116.707 115.700 0.070 0.000 2.442 185 S HA -0.149 4.323 4.470 0.003 0.000 0.236 185 S C 1.837 176.493 174.600 0.092 0.000 1.007 185 S CA 1.679 59.941 58.200 0.103 0.000 0.965 185 S CB -0.702 62.542 63.200 0.075 0.000 0.773 185 S HN 0.664 nan 8.310 nan 0.000 0.504 186 S N 2.193 117.930 115.700 0.062 0.000 2.357 186 S HA -0.156 4.316 4.470 0.003 0.000 0.221 186 S C 2.227 176.857 174.600 0.051 0.000 1.031 186 S CA 1.530 59.756 58.200 0.042 0.000 0.982 186 S CB -1.421 61.796 63.200 0.028 0.000 0.853 186 S HN 0.686 nan 8.310 nan 0.000 0.458 187 T N -2.257 112.343 114.554 0.076 0.000 2.652 187 T HA -0.134 4.218 4.350 0.003 0.000 0.267 187 T C 0.407 175.193 174.700 0.143 0.000 1.039 187 T CA 0.746 62.902 62.100 0.094 0.000 1.153 187 T CB -0.795 68.133 68.868 0.099 0.000 0.863 187 T HN 0.595 nan 8.240 nan 0.000 0.428 188 W N 3.580 124.878 121.300 -0.004 0.000 2.496 188 W HA 0.494 5.156 4.660 0.002 0.000 0.327 188 W C -2.241 174.280 176.519 0.004 0.000 1.086 188 W CA -2.602 54.745 57.345 0.003 0.000 1.222 188 W CB 1.845 31.303 29.460 -0.003 0.000 1.304 188 W HN -0.025 nan 8.180 nan 0.000 0.547 189 P HA 0.028 nan 4.420 nan 0.000 0.257 189 P C 0.718 177.715 177.300 -0.506 0.000 1.325 189 P CA 0.456 62.761 63.100 -1.324 0.000 0.850 189 P CB 0.586 31.287 31.700 -1.664 0.000 1.324 190 S N 0.493 116.049 115.700 -0.240 0.000 2.359 190 S HA -0.135 4.337 4.470 0.003 0.000 0.222 190 S C 0.937 175.497 174.600 -0.067 0.000 1.038 190 S CA 1.232 59.361 58.200 -0.120 0.000 1.051 190 S CB -0.429 62.738 63.200 -0.055 0.000 0.944 190 S HN 0.401 nan 8.310 nan 0.000 0.433 191 E N 1.193 121.391 120.200 -0.003 0.000 2.266 191 E HA 0.283 4.635 4.350 0.003 0.000 0.277 191 E C -0.572 176.097 176.600 0.116 0.000 1.018 191 E CA -0.273 56.159 56.400 0.053 0.000 0.840 191 E CB 0.976 30.723 29.700 0.078 0.000 1.082 191 E HN 0.128 nan 8.360 nan 0.000 0.395 192 T N 1.481 116.104 114.554 0.115 0.000 2.926 192 T HA 0.185 4.536 4.350 0.003 0.000 0.307 192 T C -0.243 174.608 174.700 0.252 0.000 1.059 192 T CA -0.226 61.979 62.100 0.174 0.000 1.122 192 T CB 0.526 69.466 68.868 0.119 0.000 0.972 192 T HN 0.097 nan 8.240 nan 0.000 0.545 193 V N 3.161 123.280 119.914 0.341 0.000 2.567 193 V HA 0.652 4.774 4.120 0.003 0.000 0.298 193 V C -0.011 176.283 176.094 0.333 0.000 1.047 193 V CA -0.821 61.675 62.300 0.326 0.000 0.880 193 V CB 1.949 33.931 31.823 0.266 0.000 1.009 193 V HN 1.136 nan 8.190 nan 0.000 0.429 194 T N 2.170 116.903 114.554 0.298 0.000 2.933 194 T HA 0.548 4.900 4.350 0.003 0.000 0.305 194 T C -0.214 174.463 174.700 -0.038 0.000 1.092 194 T CA -0.615 61.583 62.100 0.163 0.000 1.008 194 T CB 1.407 70.323 68.868 0.080 0.000 1.102 194 T HN 1.002 nan 8.240 nan 0.000 0.469 195 c N 2.884 121.235 118.600 -0.414 0.000 2.405 195 c HA 0.807 5.379 4.570 0.003 0.000 0.365 195 c C -0.033 173.784 174.090 -0.455 0.000 1.233 195 c CA -0.935 54.849 56.329 -0.907 0.000 2.230 195 c CB -0.841 40.852 42.510 -1.361 0.000 2.443 195 c HN 0.953 nan 8.230 nan 0.000 0.556 196 N N 0.950 119.398 118.700 -0.419 0.000 2.518 196 N HA 0.556 5.297 4.740 0.003 0.000 0.254 196 N C -1.144 174.220 175.510 -0.243 0.000 0.979 196 N CA -0.435 52.468 53.050 -0.243 0.000 0.930 196 N CB 1.684 40.074 38.487 -0.163 0.000 1.152 196 N HN 0.626 nan 8.380 nan 0.000 0.505 197 V N 1.082 120.871 119.914 -0.208 0.000 2.435 197 V HA 0.839 4.960 4.120 0.003 0.000 0.290 197 V C -0.107 175.903 176.094 -0.140 0.000 1.030 197 V CA -0.785 61.401 62.300 -0.190 0.000 0.881 197 V CB 1.192 32.893 31.823 -0.204 0.000 0.983 197 V HN 0.754 nan 8.190 nan 0.000 0.445 198 A N 3.076 125.821 122.820 -0.125 0.000 2.356 198 A HA 0.739 5.060 4.320 0.003 0.000 0.310 198 A C -1.006 176.543 177.584 -0.059 0.000 1.075 198 A CA -0.493 51.494 52.037 -0.084 0.000 0.746 198 A CB 0.930 19.883 19.000 -0.078 0.000 1.221 198 A HN 1.000 nan 8.150 nan 0.000 0.443 199 H N 3.716 122.693 119.070 -0.155 0.000 2.541 199 H HA 0.437 4.995 4.556 0.003 0.000 0.246 199 H C -2.468 172.806 175.328 -0.091 0.000 1.341 199 H CA -1.930 54.020 56.048 -0.162 0.000 1.469 199 H CB 1.189 30.838 29.762 -0.188 0.000 1.472 199 H HN 0.337 nan 8.280 nan 0.000 0.503 200 P HA -0.253 nan 4.420 nan 0.000 0.218 200 P C 1.362 178.489 177.300 -0.288 0.000 1.154 200 P CA 2.317 65.287 63.100 -0.216 0.000 0.872 200 P CB 0.164 31.766 31.700 -0.163 0.000 0.790 201 A N -0.475 122.031 122.820 -0.522 0.000 2.084 201 A HA -0.181 4.141 4.320 0.003 0.000 0.221 201 A C 1.911 179.361 177.584 -0.222 0.000 1.161 201 A CA 2.244 54.039 52.037 -0.404 0.000 0.653 201 A CB -1.168 17.532 19.000 -0.500 0.000 0.802 201 A HN 0.385 nan 8.150 nan 0.000 0.457 202 S N -3.149 112.430 115.700 -0.202 0.000 2.846 202 S HA 0.350 4.821 4.470 0.003 0.000 0.249 202 S C 0.445 175.053 174.600 0.013 0.000 1.028 202 S CA 0.706 58.924 58.200 0.030 0.000 1.043 202 S CB -0.233 63.115 63.200 0.246 0.000 0.990 202 S HN 0.720 nan 8.310 nan 0.000 0.564 203 S N 1.018 116.691 115.700 -0.044 0.000 3.473 203 S HA -0.147 4.324 4.470 0.003 0.000 0.339 203 S C 0.261 174.856 174.600 -0.009 0.000 1.148 203 S CA 1.202 59.384 58.200 -0.029 0.000 0.969 203 S CB -2.249 60.941 63.200 -0.016 0.000 0.936 203 S HN 0.799 nan 8.310 nan 0.000 0.530 204 T N 2.414 116.974 114.554 0.010 0.000 2.806 204 T HA 0.451 4.803 4.350 0.003 0.000 0.290 204 T C 0.223 174.915 174.700 -0.014 0.000 0.966 204 T CA -0.225 61.885 62.100 0.017 0.000 1.060 204 T CB 0.929 69.833 68.868 0.059 0.000 0.927 204 T HN 0.228 nan 8.240 nan 0.000 0.485 205 K N 2.805 123.188 120.400 -0.029 0.000 2.803 205 K HA 0.428 4.749 4.320 0.003 0.000 0.229 205 K C -1.299 175.270 176.600 -0.053 0.000 1.084 205 K CA -0.476 55.783 56.287 -0.046 0.000 1.063 205 K CB 1.495 33.971 32.500 -0.040 0.000 1.254 205 K HN 0.304 nan 8.250 nan 0.000 0.551 206 V N 1.418 121.288 119.914 -0.072 0.000 2.532 206 V HA 0.349 4.471 4.120 0.003 0.000 0.295 206 V C -0.300 175.738 176.094 -0.094 0.000 1.041 206 V CA -0.694 61.560 62.300 -0.077 0.000 0.926 206 V CB 1.778 33.547 31.823 -0.090 0.000 0.992 206 V HN 0.520 nan 8.190 nan 0.000 0.457 207 D N 2.777 123.133 120.400 -0.073 0.000 2.375 207 D HA 0.546 5.188 4.640 0.003 0.000 0.247 207 D C -0.521 175.744 176.300 -0.060 0.000 1.061 207 D CA -0.474 53.480 54.000 -0.077 0.000 0.834 207 D CB 2.105 42.877 40.800 -0.047 0.000 1.247 207 D HN 0.492 nan 8.370 nan 0.000 0.489 208 K N 1.596 121.951 120.400 -0.075 0.000 2.579 208 K HA 0.246 4.567 4.320 0.003 0.000 0.250 208 K C -0.780 175.833 176.600 0.022 0.000 0.952 208 K CA -0.768 55.502 56.287 -0.028 0.000 0.857 208 K CB 1.126 33.599 32.500 -0.045 0.000 1.123 208 K HN 0.135 nan 8.250 nan 0.000 0.433 209 K N 4.543 124.984 120.400 0.069 0.000 2.276 209 K HA 0.217 4.538 4.320 0.003 0.000 0.283 209 K C -0.659 176.050 176.600 0.182 0.000 1.044 209 K CA -0.518 55.849 56.287 0.132 0.000 0.944 209 K CB 0.480 33.053 32.500 0.121 0.000 1.012 209 K HN 0.467 nan 8.250 nan 0.000 0.472 210 I N 5.489 126.218 120.570 0.265 0.000 2.294 210 I HA 0.067 4.239 4.170 0.003 0.000 0.295 210 I C -0.481 175.929 176.117 0.489 0.000 1.098 210 I CA -0.174 61.306 61.300 0.300 0.000 1.277 210 I CB 1.004 39.120 38.000 0.192 0.000 1.434 210 I HN 0.263 nan 8.210 nan 0.000 0.498 211 V N 8.469 128.596 119.914 0.354 0.000 2.539 211 V HA 0.417 4.539 4.120 0.003 0.000 0.292 211 V C -1.581 174.723 176.094 0.351 0.000 1.045 211 V CA -1.390 61.090 62.300 0.301 0.000 0.945 211 V CB 0.987 32.902 31.823 0.153 0.000 0.993 211 V HN 0.575 nan 8.190 nan 0.000 0.464 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.242 63.100 0.237 0.000 0.800 212 P CB 0.000 31.673 31.700 -0.045 0.000 0.726