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 3g34_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.615 174.600 0.025 0.000 1.055 27 S CA 0.000 58.217 58.200 0.028 0.000 1.107 27 S CB 0.000 63.216 63.200 0.027 0.000 0.593 28 A N 0.676 123.506 122.820 0.017 0.000 1.873 28 A HA 0.160 4.480 4.320 0.000 0.000 0.215 28 A C 2.102 179.689 177.584 0.005 0.000 1.186 28 A CA 2.009 54.052 52.037 0.010 0.000 0.616 28 A CB -1.382 17.621 19.000 0.006 0.000 0.823 28 A HN 1.136 nan 8.150 nan 0.000 0.442 29 V N 0.288 120.206 119.914 0.007 0.000 2.343 29 V HA -0.302 3.818 4.120 0.000 0.000 0.247 29 V C 2.774 178.868 176.094 0.000 0.000 1.051 29 V CA 2.415 64.714 62.300 -0.002 0.000 1.036 29 V CB -0.843 30.983 31.823 0.005 0.000 0.654 29 V HN 0.763 nan 8.190 nan 0.000 0.451 30 Q N 0.503 120.326 119.800 0.038 0.000 2.061 30 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 30 Q C 2.178 178.214 176.000 0.060 0.000 0.984 30 Q CA 2.106 57.961 55.803 0.088 0.000 0.846 30 Q CB -0.448 28.355 28.738 0.109 0.000 0.902 30 Q HN 0.696 nan 8.270 nan 0.000 0.421 31 Q N -0.142 119.679 119.800 0.035 0.000 2.061 31 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 31 Q C 2.149 178.141 176.000 -0.014 0.000 0.984 31 Q CA 1.847 57.663 55.803 0.021 0.000 0.846 31 Q CB -0.110 28.637 28.738 0.015 0.000 0.902 31 Q HN 0.377 nan 8.270 nan 0.000 0.421 32 K N 0.348 120.727 120.400 -0.036 0.000 2.057 32 K HA -0.113 4.207 4.320 0.000 0.000 0.207 32 K C 2.106 178.632 176.600 -0.125 0.000 1.049 32 K CA 0.982 57.230 56.287 -0.065 0.000 0.931 32 K CB -0.104 32.361 32.500 -0.059 0.000 0.714 32 K HN 0.175 nan 8.250 nan 0.000 0.440 33 L N 0.483 121.591 121.223 -0.192 0.000 2.056 33 L HA -0.144 4.196 4.340 0.000 0.000 0.207 33 L C 2.611 179.178 176.870 -0.505 0.000 1.078 33 L CA 0.969 55.564 54.840 -0.408 0.000 0.749 33 L CB -0.566 41.140 42.059 -0.588 0.000 0.901 33 L HN 0.195 nan 8.230 nan 0.000 0.433 34 A N 0.160 122.808 122.820 -0.287 0.000 1.902 34 A HA -0.190 4.130 4.320 0.000 0.000 0.217 34 A C 2.532 180.108 177.584 -0.014 0.000 1.181 34 A CA 1.815 53.839 52.037 -0.021 0.000 0.623 34 A CB -0.707 18.388 19.000 0.159 0.000 0.818 34 A HN 0.399 nan 8.150 nan 0.000 0.443 35 A N -0.495 122.303 122.820 -0.037 0.000 1.902 35 A HA -0.015 4.305 4.320 0.000 0.000 0.217 35 A C 2.146 179.706 177.584 -0.039 0.000 1.181 35 A CA 1.721 53.745 52.037 -0.022 0.000 0.623 35 A CB -0.638 18.346 19.000 -0.025 0.000 0.818 35 A HN 0.778 nan 8.150 nan 0.000 0.443 36 L N 0.182 121.353 121.223 -0.086 0.000 2.017 36 L HA -0.163 4.177 4.340 0.000 0.000 0.208 36 L C 2.257 179.088 176.870 -0.066 0.000 1.073 36 L CA 2.787 57.569 54.840 -0.098 0.000 0.745 36 L CB -0.699 41.271 42.059 -0.149 0.000 0.894 36 L HN 0.605 nan 8.230 nan 0.000 0.432 37 E N -0.395 119.772 120.200 -0.055 0.000 2.058 37 E HA -0.326 4.024 4.350 0.000 0.000 0.194 37 E C 2.284 178.952 176.600 0.113 0.000 0.997 37 E CA 1.659 58.103 56.400 0.074 0.000 0.801 37 E CB -0.142 29.649 29.700 0.151 0.000 0.746 37 E HN 0.536 nan 8.360 nan 0.000 0.450 38 K N -0.017 120.430 120.400 0.079 0.000 2.032 38 K HA -0.132 4.189 4.320 0.000 0.000 0.209 38 K C 2.346 178.983 176.600 0.062 0.000 1.048 38 K CA 1.639 57.972 56.287 0.076 0.000 0.927 38 K CB -0.117 32.417 32.500 0.058 0.000 0.712 38 K HN -0.019 nan 8.250 nan 0.000 0.441 39 S N 0.210 115.931 115.700 0.035 0.000 2.383 39 S HA -0.158 4.312 4.470 0.000 0.000 0.229 39 S C 1.921 176.547 174.600 0.042 0.000 1.030 39 S CA 1.638 59.851 58.200 0.023 0.000 1.002 39 S CB -0.295 62.901 63.200 -0.007 0.000 0.829 39 S HN 0.602 nan 8.310 nan 0.000 0.467 40 S N 0.434 116.169 115.700 0.059 0.000 2.423 40 S HA 0.122 4.592 4.470 0.000 0.000 0.231 40 S C 1.751 176.490 174.600 0.232 0.000 1.014 40 S CA 1.293 59.561 58.200 0.114 0.000 0.965 40 S CB -0.652 62.591 63.200 0.071 0.000 0.785 40 S HN 0.880 nan 8.310 nan 0.000 0.495 41 G N 0.231 109.145 108.800 0.190 0.000 2.184 41 G HA2 -0.104 3.856 3.960 0.000 0.000 0.264 41 G HA3 -0.104 3.856 3.960 0.000 0.000 0.264 41 G C 0.442 175.444 174.900 0.169 0.000 0.975 41 G CA 0.335 45.530 45.100 0.158 0.000 0.642 41 G HN 1.173 nan 8.290 nan 0.000 0.536 42 G N -1.131 107.838 108.800 0.281 0.000 3.119 42 G HA2 0.692 4.652 3.960 0.000 0.000 0.206 42 G HA3 0.692 4.652 3.960 0.000 0.000 0.206 42 G C -0.394 174.604 174.900 0.162 0.000 1.313 42 G CA -0.309 44.835 45.100 0.073 0.000 1.010 42 G HN 0.553 nan 8.290 nan 0.000 0.578 43 R N -0.467 120.047 120.500 0.024 0.000 2.393 43 R HA 0.553 4.893 4.340 0.000 0.000 0.315 43 R C -1.619 174.979 176.300 0.497 0.000 0.952 43 R CA -0.605 55.635 56.100 0.234 0.000 0.842 43 R CB 1.212 31.574 30.300 0.102 0.000 1.163 43 R HN 0.341 nan 8.270 nan 0.000 0.450 44 L N 3.484 125.066 121.223 0.598 0.000 2.322 44 L HA 0.722 5.063 4.340 0.000 0.000 0.281 44 L C -0.709 176.455 176.870 0.489 0.000 1.014 44 L CA -0.065 55.102 54.840 0.546 0.000 0.815 44 L CB 2.039 44.317 42.059 0.365 0.000 1.247 44 L HN 0.716 nan 8.230 nan 0.000 0.421 45 G N 4.385 113.205 108.800 0.034 0.000 2.609 45 G HA2 0.640 4.600 3.960 0.000 0.000 0.308 45 G HA3 0.640 4.600 3.960 0.000 0.000 0.308 45 G C -1.841 172.986 174.900 -0.123 0.000 1.369 45 G CA -0.429 44.602 45.100 -0.115 0.000 0.958 45 G HN 0.540 nan 8.290 nan 0.000 0.499 46 V N 0.756 120.688 119.914 0.030 0.000 2.709 46 V HA 0.849 4.969 4.120 0.000 0.000 0.308 46 V C -0.113 175.969 176.094 -0.019 0.000 1.062 46 V CA -0.789 61.494 62.300 -0.028 0.000 0.901 46 V CB 1.761 33.595 31.823 0.017 0.000 1.003 46 V HN 1.240 nan 8.190 nan 0.000 0.425 47 A N 4.448 127.219 122.820 -0.082 0.000 2.375 47 A HA 0.848 5.168 4.320 0.000 0.000 0.295 47 A C -1.443 176.102 177.584 -0.065 0.000 1.066 47 A CA -0.433 51.571 52.037 -0.055 0.000 0.722 47 A CB 1.410 20.372 19.000 -0.064 0.000 1.206 47 A HN 0.931 nan 8.150 nan 0.000 0.435 48 L N 3.349 124.548 121.223 -0.039 0.000 2.317 48 L HA 0.805 5.145 4.340 0.000 0.000 0.281 48 L C -1.046 175.797 176.870 -0.043 0.000 1.024 48 L CA -0.324 54.490 54.840 -0.044 0.000 0.810 48 L CB 1.060 43.103 42.059 -0.026 0.000 1.240 48 L HN 0.577 nan 8.230 nan 0.000 0.427 49 I N 4.236 124.770 120.570 -0.060 0.000 2.389 49 I HA 0.309 4.479 4.170 0.000 0.000 0.288 49 I C -0.918 175.153 176.117 -0.076 0.000 0.999 49 I CA -0.586 60.678 61.300 -0.060 0.000 1.129 49 I CB 1.658 39.619 38.000 -0.064 0.000 1.288 49 I HN 0.534 nan 8.210 nan 0.000 0.444 50 D N 4.650 125.013 120.400 -0.063 0.000 2.347 50 D HA 0.083 4.723 4.640 0.000 0.000 0.235 50 D C 1.258 177.512 176.300 -0.077 0.000 1.149 50 D CA -0.236 53.718 54.000 -0.076 0.000 0.850 50 D CB 1.420 42.188 40.800 -0.055 0.000 1.061 50 D HN 0.676 nan 8.370 nan 0.000 0.487 51 T N 0.951 115.445 114.554 -0.101 0.000 3.113 51 T HA 0.034 4.385 4.350 0.000 0.000 0.263 51 T C 1.716 176.376 174.700 -0.067 0.000 1.143 51 T CA 0.655 62.705 62.100 -0.084 0.000 1.090 51 T CB 0.049 68.856 68.868 -0.102 0.000 0.922 51 T HN 0.271 nan 8.240 nan 0.000 0.521 52 A N 2.741 125.519 122.820 -0.070 0.000 1.933 52 A HA -0.022 4.298 4.320 0.000 0.000 0.218 52 A C 1.846 179.408 177.584 -0.037 0.000 1.175 52 A CA 1.656 53.661 52.037 -0.054 0.000 0.628 52 A CB -0.317 18.648 19.000 -0.058 0.000 0.814 52 A HN 0.774 nan 8.150 nan 0.000 0.444 53 D N -4.914 115.464 120.400 -0.035 0.000 2.523 53 D HA 0.064 4.704 4.640 0.000 0.000 0.269 53 D C 0.067 176.354 176.300 -0.023 0.000 1.374 53 D CA 0.120 54.105 54.000 -0.025 0.000 0.820 53 D CB -0.825 39.962 40.800 -0.020 0.000 1.211 53 D HN 0.148 nan 8.370 nan 0.000 0.502 54 N N 0.406 119.089 118.700 -0.029 0.000 2.753 54 N HA -0.152 4.588 4.740 0.000 0.000 0.251 54 N C -0.183 175.313 175.510 -0.022 0.000 1.097 54 N CA 1.538 54.572 53.050 -0.027 0.000 0.786 54 N CB -2.163 36.312 38.487 -0.020 0.000 1.137 54 N HN 0.708 nan 8.380 nan 0.000 0.566 55 T N -1.940 112.601 114.554 -0.022 0.000 2.868 55 T HA 0.491 4.841 4.350 0.000 0.000 0.292 55 T C 0.274 174.963 174.700 -0.018 0.000 1.028 55 T CA -0.220 61.871 62.100 -0.016 0.000 1.059 55 T CB 1.933 70.794 68.868 -0.012 0.000 0.991 55 T HN 0.168 nan 8.240 nan 0.000 0.531 56 Q N 0.284 120.078 119.800 -0.010 0.000 2.389 56 Q HA 0.698 5.038 4.340 0.000 0.000 0.277 56 Q C -1.179 174.822 176.000 0.003 0.000 1.082 56 Q CA -1.033 54.765 55.803 -0.008 0.000 0.810 56 Q CB 2.787 31.521 28.738 -0.006 0.000 1.374 56 Q HN 0.582 nan 8.270 nan 0.000 0.422 60 Y N 3.121 123.435 120.300 0.023 0.000 2.331 60 Y HA 0.485 5.035 4.550 0.000 0.000 0.326 60 Y C 0.305 176.261 175.900 0.093 0.000 1.020 60 Y CA -0.673 57.456 58.100 0.048 0.000 1.136 60 Y CB 1.361 39.844 38.460 0.038 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.815 123.176 120.500 -0.231 0.000 3.502 61 R HA -0.236 4.104 4.340 0.000 0.000 0.266 61 R C 1.159 177.550 176.300 0.152 0.000 1.077 61 R CA 0.770 56.866 56.100 -0.006 0.000 0.718 61 R CB -1.649 28.748 30.300 0.162 0.000 1.120 61 R HN 0.985 nan 8.270 nan 0.000 0.457 62 G N 0.263 109.111 108.800 0.079 0.000 2.470 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 62 G C 0.820 175.783 174.900 0.104 0.000 1.121 62 G CA 0.854 46.007 45.100 0.089 0.000 0.766 62 G HN 0.372 nan 8.290 nan 0.000 0.553 63 D N 0.113 120.564 120.400 0.085 0.000 2.395 63 D HA 0.106 4.746 4.640 0.000 0.000 0.213 63 D C 0.402 176.744 176.300 0.070 0.000 1.110 63 D CA -0.006 54.037 54.000 0.070 0.000 0.835 63 D CB 0.620 41.439 40.800 0.031 0.000 0.965 63 D HN 0.421 nan 8.370 nan 0.000 0.505 64 E N 1.103 121.367 120.200 0.107 0.000 2.343 64 E HA 0.284 4.634 4.350 0.000 0.000 0.269 64 E C 0.235 176.870 176.600 0.057 0.000 1.047 64 E CA -0.366 56.041 56.400 0.013 0.000 0.874 64 E CB 1.687 31.328 29.700 -0.097 0.000 1.033 64 E HN -0.123 nan 8.360 nan 0.000 0.409 65 R N 1.718 122.165 120.500 -0.089 0.000 2.441 65 R HA 0.349 4.689 4.340 0.000 0.000 0.284 65 R C -0.769 175.387 176.300 -0.240 0.000 1.070 65 R CA 0.045 56.121 56.100 -0.040 0.000 1.047 65 R CB 0.481 30.738 30.300 -0.073 0.000 1.016 65 R HN 0.335 nan 8.270 nan 0.000 0.477 66 F N 2.310 122.251 119.950 -0.015 0.000 2.576 66 F HA 0.364 4.891 4.527 0.000 0.000 0.313 66 F C -1.996 173.665 175.800 -0.232 0.000 1.078 66 F CA -2.875 55.060 58.000 -0.108 0.000 0.921 66 F CB 1.900 40.856 39.000 -0.074 0.000 1.232 66 F HN 0.331 nan 8.300 nan 0.000 0.459 67 P HA 0.206 nan 4.420 nan 0.000 0.271 67 P C 0.356 177.498 177.300 -0.264 0.000 1.226 67 P CA 0.070 63.084 63.100 -0.143 0.000 0.765 67 P CB 0.588 32.223 31.700 -0.107 0.000 0.835 68 M N 1.249 120.702 119.600 -0.246 0.000 2.254 68 M HA -0.106 4.374 4.480 0.000 0.000 0.265 68 M C 1.013 177.225 176.300 -0.147 0.000 1.066 68 M CA 0.972 56.116 55.300 -0.261 0.000 1.123 68 M CB -0.655 31.897 32.600 -0.080 0.000 1.388 68 M HN 0.418 nan 8.290 nan 0.000 0.425 69 C N -0.967 118.277 119.300 -0.093 0.000 0.168 69 C HA -0.278 4.182 4.460 0.000 0.000 0.017 69 C C 2.135 177.124 174.990 -0.001 0.000 0.171 69 C CA 0.670 59.662 59.018 -0.042 0.000 0.499 69 C CB -1.798 25.915 27.740 -0.044 0.000 3.212 69 C HN 0.552 nan 8.230 nan 0.000 1.118 70 S N 0.936 116.641 115.700 0.008 0.000 2.547 70 S HA -0.094 4.376 4.470 0.000 0.000 0.235 70 S C 1.695 176.339 174.600 0.074 0.000 0.980 70 S CA 1.591 59.812 58.200 0.035 0.000 0.941 70 S CB -0.477 62.732 63.200 0.014 0.000 0.763 70 S HN 0.976 nan 8.310 nan 0.000 0.532 71 T N 0.422 115.033 114.554 0.094 0.000 2.929 71 T HA -0.097 4.253 4.350 0.000 0.000 0.271 71 T C 1.847 176.664 174.700 0.195 0.000 1.085 71 T CA 1.317 63.513 62.100 0.160 0.000 1.125 71 T CB -0.573 68.449 68.868 0.257 0.000 0.874 71 T HN 0.465 nan 8.240 nan 0.000 0.494 72 S N 1.349 117.163 115.700 0.189 0.000 2.507 72 S HA -0.003 4.467 4.470 0.000 0.000 0.235 72 S C 1.846 176.579 174.600 0.221 0.000 0.988 72 S CA 0.440 58.810 58.200 0.284 0.000 0.944 72 S CB -0.477 62.862 63.200 0.231 0.000 0.762 72 S HN 0.606 nan 8.310 nan 0.000 0.526 73 K N 0.876 121.360 120.400 0.140 0.000 2.209 73 K HA 0.023 4.343 4.320 0.000 0.000 0.204 73 K C 1.880 178.532 176.600 0.086 0.000 1.048 73 K CA 1.129 57.472 56.287 0.093 0.000 0.940 73 K CB -0.429 32.106 32.500 0.059 0.000 0.729 73 K HN 0.278 nan 8.250 nan 0.000 0.451 74 V N 1.228 121.210 119.914 0.113 0.000 2.295 74 V HA -0.277 3.843 4.120 0.000 0.000 0.246 74 V C 2.274 178.424 176.094 0.093 0.000 1.049 74 V CA 1.508 63.874 62.300 0.110 0.000 1.024 74 V CB -0.329 31.568 31.823 0.124 0.000 0.648 74 V HN 0.355 nan 8.190 nan 0.000 0.447 75 M N -0.240 119.413 119.600 0.087 0.000 2.132 75 M HA -0.086 4.394 4.480 0.000 0.000 0.263 75 M C 2.376 178.681 176.300 0.010 0.000 1.065 75 M CA 2.136 57.446 55.300 0.016 0.000 1.122 75 M CB -1.479 30.949 32.600 -0.286 0.000 1.365 75 M HN 0.411 nan 8.290 nan 0.000 0.411 76 A N 0.026 122.871 122.820 0.042 0.000 1.873 76 A HA 0.043 4.363 4.320 0.000 0.000 0.215 76 A C 2.420 179.966 177.584 -0.064 0.000 1.186 76 A CA 2.005 54.043 52.037 0.002 0.000 0.616 76 A CB -0.913 18.114 19.000 0.045 0.000 0.823 76 A HN 0.457 nan 8.150 nan 0.000 0.442 77 A N -0.091 122.712 122.820 -0.028 0.000 1.902 77 A HA 0.170 4.490 4.320 0.000 0.000 0.217 77 A C 2.498 180.072 177.584 -0.016 0.000 1.181 77 A CA 2.055 54.082 52.037 -0.016 0.000 0.623 77 A CB -1.015 17.990 19.000 0.008 0.000 0.818 77 A HN 1.055 nan 8.150 nan 0.000 0.443 78 A N -0.124 122.668 122.820 -0.046 0.000 1.933 78 A HA 0.143 4.463 4.320 0.000 0.000 0.218 78 A C 2.483 179.696 177.584 -0.619 0.000 1.175 78 A CA 2.090 54.051 52.037 -0.128 0.000 0.628 78 A CB -0.957 18.087 19.000 0.074 0.000 0.814 78 A HN 1.049 nan 8.150 nan 0.000 0.444 79 A N -0.602 121.660 122.820 -0.930 0.000 1.902 79 A HA 0.008 4.328 4.320 0.000 0.000 0.217 79 A C 2.216 179.473 177.584 -0.546 0.000 1.181 79 A CA 1.766 53.030 52.037 -1.288 0.000 0.623 79 A CB -0.869 17.703 19.000 -0.713 0.000 0.818 79 A HN 0.390 nan 8.150 nan 0.000 0.443 80 V N 0.073 119.818 119.914 -0.281 0.000 2.358 80 V HA -0.240 3.880 4.120 0.000 0.000 0.246 80 V C 2.547 178.593 176.094 -0.080 0.000 1.047 80 V CA 1.813 64.038 62.300 -0.125 0.000 1.035 80 V CB -0.769 31.022 31.823 -0.053 0.000 0.658 80 V HN 0.562 nan 8.190 nan 0.000 0.452 81 L N -0.010 121.175 121.223 -0.064 0.000 2.042 81 L HA -0.231 4.109 4.340 0.000 0.000 0.210 81 L C 2.635 179.477 176.870 -0.048 0.000 1.076 81 L CA 1.868 56.700 54.840 -0.013 0.000 0.749 81 L CB -0.580 41.495 42.059 0.027 0.000 0.893 81 L HN 0.302 nan 8.230 nan 0.000 0.432 82 K N 0.334 120.659 120.400 -0.125 0.000 2.057 82 K HA -0.206 4.114 4.320 0.000 0.000 0.207 82 K C 2.061 178.651 176.600 -0.017 0.000 1.049 82 K CA 1.590 57.854 56.287 -0.038 0.000 0.931 82 K CB -0.219 32.282 32.500 0.002 0.000 0.714 82 K HN 0.295 nan 8.250 nan 0.000 0.440 83 Q N -0.120 119.646 119.800 -0.056 0.000 2.135 83 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 83 Q C 1.961 177.959 176.000 -0.003 0.000 0.981 83 Q CA 1.820 57.612 55.803 -0.019 0.000 0.856 83 Q CB -0.222 28.499 28.738 -0.029 0.000 0.902 83 Q HN 0.561 nan 8.270 nan 0.000 0.425 84 S N 0.264 115.961 115.700 -0.005 0.000 2.507 84 S HA -0.123 4.347 4.470 0.000 0.000 0.235 84 S C 1.410 176.014 174.600 0.008 0.000 0.988 84 S CA 0.747 58.951 58.200 0.007 0.000 0.944 84 S CB -0.083 63.126 63.200 0.015 0.000 0.762 84 S HN 0.325 nan 8.310 nan 0.000 0.526 85 E N 0.978 121.185 120.200 0.011 0.000 2.204 85 E HA -0.087 4.263 4.350 0.000 0.000 0.194 85 E C 1.978 178.588 176.600 0.017 0.000 0.989 85 E CA 1.575 57.985 56.400 0.017 0.000 0.824 85 E CB -0.121 29.597 29.700 0.029 0.000 0.756 85 E HN 0.955 nan 8.360 nan 0.000 0.477 86 T N -3.031 111.533 114.554 0.017 0.000 2.964 86 T HA 0.078 4.428 4.350 0.000 0.000 0.249 86 T C 0.890 175.598 174.700 0.013 0.000 1.000 86 T CA -0.326 61.783 62.100 0.016 0.000 0.992 86 T CB 0.249 69.129 68.868 0.020 0.000 1.087 86 T HN -0.117 nan 8.240 nan 0.000 0.489 87 Q N 1.534 121.341 119.800 0.011 0.000 2.571 87 Q HA 0.354 4.694 4.340 0.000 0.000 0.222 87 Q C 0.509 176.515 176.000 0.009 0.000 1.167 87 Q CA -0.680 55.129 55.803 0.010 0.000 0.966 87 Q CB 1.137 29.881 28.738 0.009 0.000 1.274 87 Q HN 0.040 nan 8.270 nan 0.000 0.552 88 K N 1.019 121.424 120.400 0.008 0.000 2.209 88 K HA -0.142 4.178 4.320 0.000 0.000 0.204 88 K C 0.773 177.378 176.600 0.008 0.000 1.048 88 K CA 1.189 57.480 56.287 0.007 0.000 0.940 88 K CB 0.355 32.859 32.500 0.006 0.000 0.729 88 K HN 0.438 nan 8.250 nan 0.000 0.451 89 Q N -0.089 119.716 119.800 0.009 0.000 2.198 89 Q HA 0.142 4.482 4.340 0.000 0.000 0.209 89 Q C 1.254 177.262 176.000 0.014 0.000 0.848 89 Q CA -0.148 55.661 55.803 0.011 0.000 0.974 89 Q CB 0.341 29.084 28.738 0.008 0.000 1.115 89 Q HN 0.026 nan 8.270 nan 0.000 0.494 90 L N 0.028 121.259 121.223 0.014 0.000 2.081 90 L HA -0.162 4.178 4.340 0.000 0.000 0.212 90 L C 1.318 178.202 176.870 0.023 0.000 1.080 90 L CA 1.848 56.697 54.840 0.015 0.000 0.754 90 L CB -0.207 41.859 42.059 0.012 0.000 0.893 90 L HN 0.349 nan 8.230 nan 0.000 0.433 91 L N -0.383 120.862 121.223 0.037 0.000 2.362 91 L HA -0.125 4.215 4.340 0.000 0.000 0.219 91 L C 1.504 178.402 176.870 0.046 0.000 1.134 91 L CA 0.504 55.380 54.840 0.060 0.000 0.807 91 L CB -0.684 41.434 42.059 0.097 0.000 0.927 91 L HN 0.400 nan 8.230 nan 0.000 0.447 92 N N -0.431 118.286 118.700 0.029 0.000 2.412 92 N HA -0.060 4.680 4.740 0.000 0.000 0.184 92 N C 0.737 176.252 175.510 0.008 0.000 1.101 92 N CA 0.181 53.242 53.050 0.018 0.000 0.881 92 N CB 0.081 38.577 38.487 0.015 0.000 0.969 92 N HN 0.410 nan 8.380 nan 0.000 0.459 93 Q N 2.395 122.199 119.800 0.007 0.000 2.271 93 Q HA 0.118 4.458 4.340 0.000 0.000 0.273 93 Q C -2.481 173.514 176.000 -0.007 0.000 1.051 93 Q CA -1.412 54.391 55.803 0.001 0.000 0.901 93 Q CB 0.713 29.452 28.738 0.002 0.000 1.174 93 Q HN 0.014 nan 8.270 nan 0.000 0.385 94 P HA 0.069 nan 4.420 nan 0.000 0.275 94 P C -1.300 175.991 177.300 -0.016 0.000 1.227 94 P CA -0.176 62.913 63.100 -0.018 0.000 0.781 94 P CB 0.959 32.651 31.700 -0.014 0.000 0.906 95 V N 3.020 122.920 119.914 -0.023 0.000 2.588 95 V HA 0.212 4.332 4.120 0.000 0.000 0.304 95 V C 0.269 176.354 176.094 -0.016 0.000 1.042 95 V CA -0.728 61.561 62.300 -0.018 0.000 0.877 95 V CB 1.660 33.470 31.823 -0.021 0.000 0.996 95 V HN 0.487 nan 8.190 nan 0.000 0.425 96 E N 4.377 124.573 120.200 -0.007 0.000 2.344 96 E HA 0.248 4.598 4.350 0.000 0.000 0.270 96 E C -0.896 175.705 176.600 0.002 0.000 1.021 96 E CA -0.213 56.186 56.400 -0.001 0.000 0.887 96 E CB 0.939 30.640 29.700 0.002 0.000 0.997 96 E HN 0.351 nan 8.360 nan 0.000 0.429 97 I N 3.856 124.432 120.570 0.009 0.000 2.354 97 I HA 0.227 4.397 4.170 0.000 0.000 0.286 97 I C 0.195 176.321 176.117 0.014 0.000 1.007 97 I CA -0.433 60.876 61.300 0.015 0.000 1.167 97 I CB 0.804 38.824 38.000 0.032 0.000 1.320 97 I HN 0.294 nan 8.210 nan 0.000 0.458 98 K N 7.084 127.489 120.400 0.009 0.000 2.118 98 K HA 0.413 4.733 4.320 0.000 0.000 0.254 98 K C -1.659 174.944 176.600 0.004 0.000 0.961 98 K CA -1.496 54.795 56.287 0.006 0.000 0.876 98 K CB 1.423 33.926 32.500 0.005 0.000 1.077 98 K HN 0.122 nan 8.250 nan 0.000 0.440 99 P HA -0.243 nan 4.420 nan 0.000 0.216 99 P C 0.788 178.088 177.300 0.000 0.000 1.150 99 P CA 1.373 64.472 63.100 -0.002 0.000 0.843 99 P CB 0.121 31.819 31.700 -0.003 0.000 0.787 100 A N -0.559 122.262 122.820 0.002 0.000 2.121 100 A HA -0.164 4.156 4.320 0.000 0.000 0.218 100 A C 1.746 179.334 177.584 0.006 0.000 1.154 100 A CA 1.564 53.603 52.037 0.004 0.000 0.679 100 A CB -1.075 17.928 19.000 0.004 0.000 0.795 100 A HN 0.097 nan 8.150 nan 0.000 0.458 101 D N -0.135 120.269 120.400 0.006 0.000 2.277 101 D HA 0.039 4.680 4.640 0.000 0.000 0.208 101 D C 0.603 176.909 176.300 0.010 0.000 0.962 101 D CA 0.305 54.310 54.000 0.008 0.000 0.865 101 D CB -0.205 40.600 40.800 0.008 0.000 0.939 101 D HN 0.396 nan 8.370 nan 0.000 0.510 102 L N 1.708 122.935 121.223 0.007 0.000 2.455 102 L HA 0.059 4.399 4.340 0.000 0.000 0.272 102 L C 1.176 178.055 176.870 0.014 0.000 1.174 102 L CA -0.411 54.433 54.840 0.006 0.000 0.869 102 L CB 0.758 42.815 42.059 -0.003 0.000 1.130 102 L HN -0.129 nan 8.230 nan 0.000 0.474 103 V N 0.863 120.791 119.914 0.024 0.000 6.597 103 V HA 0.328 4.448 4.120 0.000 0.000 0.271 103 V C 1.002 177.124 176.094 0.047 0.000 1.646 103 V CA 0.065 62.386 62.300 0.035 0.000 0.583 103 V CB 0.460 32.308 31.823 0.042 0.000 1.516 103 V HN 0.846 nan 8.190 nan 0.000 0.369 104 N N -1.159 117.586 118.700 0.076 0.000 2.280 104 N HA 0.112 4.852 4.740 0.000 0.000 0.192 104 N C -0.391 175.228 175.510 0.182 0.000 1.109 104 N CA 0.297 53.406 53.050 0.098 0.000 0.855 104 N CB 0.333 38.872 38.487 0.086 0.000 0.974 104 N HN 0.857 nan 8.380 nan 0.000 0.482 105 Y N 0.793 121.101 120.300 0.014 0.000 2.283 105 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 105 Y C -1.510 174.402 175.900 0.020 0.000 1.181 105 Y CA -0.846 57.266 58.100 0.019 0.000 1.283 105 Y CB 0.503 38.978 38.460 0.026 0.000 1.186 105 Y HN -0.019 nan 8.280 nan 0.000 0.436 106 N N 7.210 125.779 118.700 -0.218 0.000 2.642 106 N HA 0.158 4.898 4.740 0.000 0.000 0.308 106 N C -2.550 172.834 175.510 -0.210 0.000 1.914 106 N CA -1.110 51.857 53.050 -0.139 0.000 0.893 106 N CB 1.087 39.537 38.487 -0.063 0.000 1.322 106 N HN 0.450 nan 8.380 nan 0.000 0.490 107 P HA -0.049 nan 4.420 nan 0.000 0.218 107 P C 1.258 178.433 177.300 -0.209 0.000 1.149 107 P CA 0.811 63.744 63.100 -0.279 0.000 0.817 107 P CB 0.638 32.171 31.700 -0.279 0.000 0.785 108 I N -0.365 120.099 120.570 -0.177 0.000 2.729 108 I HA 0.071 4.241 4.170 0.000 0.000 0.256 108 I C 2.531 178.644 176.117 -0.007 0.000 1.115 108 I CA 0.782 61.998 61.300 -0.140 0.000 1.446 108 I CB -1.996 35.897 38.000 -0.178 0.000 1.176 108 I HN -0.122 nan 8.210 nan 0.000 0.446 109 A N 1.667 124.484 122.820 -0.005 0.000 1.972 109 A HA -0.214 4.106 4.320 0.000 0.000 0.219 109 A C 2.163 179.753 177.584 0.011 0.000 1.169 109 A CA 1.753 53.815 52.037 0.041 0.000 0.635 109 A CB -0.817 18.190 19.000 0.011 0.000 0.810 109 A HN 0.661 nan 8.150 nan 0.000 0.446 110 E N -0.247 119.922 120.200 -0.051 0.000 2.204 110 E HA -0.216 4.134 4.350 0.000 0.000 0.195 110 E C 1.217 177.750 176.600 -0.112 0.000 0.990 110 E CA 1.167 57.524 56.400 -0.072 0.000 0.821 110 E CB -0.184 29.463 29.700 -0.087 0.000 0.750 110 E HN 0.358 nan 8.360 nan 0.000 0.477 111 K N 0.342 120.629 120.400 -0.187 0.000 2.365 111 K HA -0.036 4.284 4.320 0.000 0.000 0.199 111 K C 1.019 177.319 176.600 -0.500 0.000 1.045 111 K CA 0.791 56.860 56.287 -0.362 0.000 0.962 111 K CB 0.005 32.211 32.500 -0.490 0.000 0.759 111 K HN 0.467 nan 8.250 nan 0.000 0.469 112 H N -0.251 118.787 119.070 -0.053 0.000 2.674 112 H HA 0.172 4.728 4.556 0.000 0.000 0.274 112 H C -0.002 175.306 175.328 -0.033 0.000 1.121 112 H CA -0.412 55.612 56.048 -0.041 0.000 1.132 112 H CB 0.456 30.192 29.762 -0.044 0.000 1.606 112 H HN -0.209 nan 8.280 nan 0.000 0.558 113 V N 2.843 122.773 119.914 0.026 0.000 2.788 113 V HA -0.148 3.973 4.120 0.000 0.000 0.307 113 V C 0.970 177.071 176.094 0.012 0.000 1.069 113 V CA 0.464 62.772 62.300 0.013 0.000 1.173 113 V CB 0.182 31.999 31.823 -0.011 0.000 0.925 113 V HN 0.665 nan 8.190 nan 0.000 0.492 114 N N 2.350 121.058 118.700 0.013 0.000 2.741 114 N HA -0.156 4.584 4.740 0.000 0.000 0.251 114 N C 0.165 175.686 175.510 0.019 0.000 1.112 114 N CA 1.267 54.324 53.050 0.011 0.000 0.750 114 N CB -1.035 37.453 38.487 0.002 0.000 1.119 114 N HN 1.003 nan 8.380 nan 0.000 0.561 115 G N -1.469 107.351 108.800 0.035 0.000 3.085 115 G HA2 0.746 4.706 3.960 0.000 0.000 0.264 115 G HA3 0.746 4.706 3.960 0.000 0.000 0.264 115 G C -0.649 174.272 174.900 0.034 0.000 1.206 115 G CA 0.411 45.538 45.100 0.044 0.000 0.809 115 G HN 0.354 nan 8.290 nan 0.000 0.592 116 T N -2.508 112.061 114.554 0.024 0.000 2.906 116 T HA 0.768 5.118 4.350 0.000 0.000 0.295 116 T C -0.581 174.067 174.700 -0.087 0.000 1.075 116 T CA -0.664 61.426 62.100 -0.017 0.000 1.005 116 T CB 2.013 70.870 68.868 -0.019 0.000 1.136 116 T HN 0.468 nan 8.240 nan 0.000 0.498 117 M N 1.979 121.512 119.600 -0.111 0.000 2.518 117 M HA 0.470 4.950 4.480 0.000 0.000 0.300 117 M C 0.200 176.439 176.300 -0.103 0.000 1.175 117 M CA -0.859 54.332 55.300 -0.183 0.000 0.890 117 M CB 2.874 35.343 32.600 -0.218 0.000 1.710 117 M HN 1.004 nan 8.290 nan 0.000 0.453 118 T N -1.035 113.465 114.554 -0.091 0.000 2.828 118 T HA 0.386 4.736 4.350 0.000 0.000 0.290 118 T C 1.032 175.709 174.700 -0.039 0.000 1.019 118 T CA -0.720 61.354 62.100 -0.044 0.000 1.031 118 T CB 0.729 69.586 68.868 -0.019 0.000 1.001 118 T HN 0.654 nan 8.240 nan 0.000 0.531 119 L N 1.125 122.339 121.223 -0.015 0.000 2.131 119 L HA -0.038 4.302 4.340 0.000 0.000 0.210 119 L C 3.111 179.981 176.870 -0.000 0.000 1.092 119 L CA 1.498 56.330 54.840 -0.012 0.000 0.759 119 L CB -0.942 41.120 42.059 0.004 0.000 0.903 119 L HN 0.968 nan 8.230 nan 0.000 0.435 120 A N -0.013 122.844 122.820 0.060 0.000 1.877 120 A HA -0.229 4.092 4.320 0.000 0.000 0.216 120 A C 2.154 179.751 177.584 0.022 0.000 1.186 120 A CA 1.707 53.839 52.037 0.159 0.000 0.620 120 A CB -0.398 18.742 19.000 0.234 0.000 0.822 120 A HN 0.429 nan 8.150 nan 0.000 0.443 121 E N -0.237 119.953 120.200 -0.017 0.000 2.110 121 E HA -0.122 4.228 4.350 0.000 0.000 0.193 121 E C 1.917 178.436 176.600 -0.135 0.000 0.988 121 E CA 1.089 57.445 56.400 -0.073 0.000 0.804 121 E CB -0.265 29.371 29.700 -0.107 0.000 0.745 121 E HN 0.620 nan 8.360 nan 0.000 0.458 122 L N 0.482 121.627 121.223 -0.130 0.000 2.056 122 L HA -0.174 4.166 4.340 0.000 0.000 0.207 122 L C 2.464 179.212 176.870 -0.203 0.000 1.078 122 L CA 0.854 55.616 54.840 -0.131 0.000 0.749 122 L CB -0.239 41.766 42.059 -0.090 0.000 0.901 122 L HN 0.057 nan 8.230 nan 0.000 0.433 123 S N -0.070 115.441 115.700 -0.315 0.000 2.356 123 S HA -0.174 4.296 4.470 0.000 0.000 0.223 123 S C 2.212 176.309 174.600 -0.838 0.000 1.032 123 S CA 1.228 59.082 58.200 -0.577 0.000 1.005 123 S CB -0.347 62.373 63.200 -0.799 0.000 0.867 123 S HN 0.497 nan 8.310 nan 0.000 0.449 124 A N 1.604 123.884 122.820 -0.900 0.000 1.902 124 A HA 0.106 4.426 4.320 0.000 0.000 0.217 124 A C 2.355 179.817 177.584 -0.204 0.000 1.181 124 A CA 1.726 53.338 52.037 -0.707 0.000 0.623 124 A CB -1.095 17.713 19.000 -0.321 0.000 0.818 124 A HN 0.512 nan 8.150 nan 0.000 0.443 125 A N -0.113 122.642 122.820 -0.108 0.000 1.877 125 A HA 0.161 4.481 4.320 0.000 0.000 0.216 125 A C 2.525 180.150 177.584 0.068 0.000 1.186 125 A CA 2.146 54.211 52.037 0.047 0.000 0.620 125 A CB -1.068 17.910 19.000 -0.036 0.000 0.822 125 A HN 1.044 nan 8.150 nan 0.000 0.443 126 A N -0.290 122.505 122.820 -0.042 0.000 1.858 126 A HA -0.057 4.263 4.320 0.000 0.000 0.216 126 A C 2.212 179.791 177.584 -0.007 0.000 1.190 126 A CA 1.615 53.644 52.037 -0.013 0.000 0.617 126 A CB -0.627 18.340 19.000 -0.055 0.000 0.827 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.300 119.868 121.223 -0.092 0.000 2.072 127 L HA -0.169 4.171 4.340 0.000 0.000 0.205 127 L C 2.788 179.641 176.870 -0.028 0.000 1.079 127 L CA 1.422 56.230 54.840 -0.054 0.000 0.752 127 L CB -0.451 41.554 42.059 -0.091 0.000 0.906 127 L HN 0.473 nan 8.230 nan 0.000 0.436 128 Q N -1.736 118.032 119.800 -0.054 0.000 2.376 128 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 128 Q C 0.983 176.743 176.000 -0.400 0.000 0.921 128 Q CA 0.838 56.529 55.803 -0.187 0.000 0.911 128 Q CB 0.434 29.049 28.738 -0.204 0.000 1.032 128 Q HN 0.508 nan 8.270 nan 0.000 0.510 129 Y N -1.418 118.905 120.300 0.038 0.000 2.471 129 Y HA 0.247 4.797 4.550 0.000 0.000 0.249 129 Y C 0.719 176.723 175.900 0.173 0.000 1.116 129 Y CA -0.235 57.920 58.100 0.091 0.000 1.240 129 Y CB 1.225 39.718 38.460 0.055 0.000 1.251 129 Y HN -0.184 nan 8.280 nan 0.000 0.527 130 S N 1.544 117.377 115.700 0.222 0.000 3.698 130 S HA -0.212 4.258 4.470 0.000 0.000 0.338 130 S C -0.229 174.551 174.600 0.300 0.000 1.089 130 S CA 0.574 58.888 58.200 0.191 0.000 0.991 130 S CB -1.271 61.991 63.200 0.103 0.000 0.909 130 S HN 0.566 nan 8.310 nan 0.000 0.485 131 D N 0.792 121.340 120.400 0.247 0.000 2.358 131 D HA 0.144 4.784 4.640 0.000 0.000 0.258 131 D C 1.200 177.587 176.300 0.146 0.000 1.223 131 D CA -0.155 53.963 54.000 0.196 0.000 0.886 131 D CB 0.407 41.259 40.800 0.087 0.000 1.120 131 D HN 0.359 nan 8.370 nan 0.000 0.482 132 N N 2.069 120.874 118.700 0.175 0.000 2.300 132 N HA -0.091 4.649 4.740 0.000 0.000 0.179 132 N C 1.524 177.075 175.510 0.068 0.000 1.016 132 N CA 0.729 53.848 53.050 0.116 0.000 0.876 132 N CB -0.015 38.551 38.487 0.132 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.432 133 T N 0.805 115.392 114.554 0.055 0.000 2.746 133 T HA -0.047 4.303 4.350 0.000 0.000 0.267 133 T C 1.960 176.671 174.700 0.018 0.000 1.039 133 T CA 1.311 63.429 62.100 0.030 0.000 1.142 133 T CB -0.290 68.588 68.868 0.018 0.000 0.866 133 T HN 0.303 nan 8.240 nan 0.000 0.444 134 A N 1.581 124.410 122.820 0.015 0.000 1.902 134 A HA -0.119 4.201 4.320 0.000 0.000 0.217 134 A C 2.253 179.833 177.584 -0.006 0.000 1.181 134 A CA 2.032 54.064 52.037 -0.008 0.000 0.623 134 A CB -0.724 18.264 19.000 -0.020 0.000 0.818 134 A HN 0.431 nan 8.150 nan 0.000 0.443 135 M N 0.683 120.292 119.600 0.014 0.000 2.108 135 M HA -0.164 4.316 4.480 0.000 0.000 0.261 135 M C 1.379 177.692 176.300 0.020 0.000 1.066 135 M CA 2.087 57.398 55.300 0.019 0.000 1.107 135 M CB -0.892 31.732 32.600 0.040 0.000 1.356 135 M HN 0.394 nan 8.290 nan 0.000 0.406 136 N N 0.220 118.934 118.700 0.023 0.000 2.205 136 N HA -0.139 4.601 4.740 0.000 0.000 0.186 136 N C 1.500 177.018 175.510 0.013 0.000 1.015 136 N CA 1.130 54.193 53.050 0.021 0.000 0.862 136 N CB -0.340 38.160 38.487 0.022 0.000 0.986 136 N HN 0.364 nan 8.380 nan 0.000 0.429 137 K N 0.888 121.290 120.400 0.004 0.000 2.097 137 K HA 0.039 4.359 4.320 0.000 0.000 0.205 137 K C 2.136 178.733 176.600 -0.007 0.000 1.050 137 K CA 0.432 56.717 56.287 -0.004 0.000 0.938 137 K CB -0.551 31.941 32.500 -0.013 0.000 0.718 137 K HN 0.274 nan 8.250 nan 0.000 0.442 138 L N 0.461 121.678 121.223 -0.011 0.000 2.017 138 L HA -0.130 4.210 4.340 0.000 0.000 0.208 138 L C 2.454 179.326 176.870 0.002 0.000 1.073 138 L CA 1.067 55.898 54.840 -0.014 0.000 0.745 138 L CB -0.552 41.493 42.059 -0.023 0.000 0.894 138 L HN 0.045 nan 8.230 nan 0.000 0.432 139 I N 0.240 120.820 120.570 0.018 0.000 2.163 139 I HA -0.310 3.860 4.170 0.000 0.000 0.243 139 I C 2.847 178.979 176.117 0.026 0.000 1.085 139 I CA 1.322 62.642 61.300 0.033 0.000 1.347 139 I CB -0.497 37.528 38.000 0.042 0.000 1.044 139 I HN 0.217 nan 8.210 nan 0.000 0.408 140 A N 0.215 123.046 122.820 0.018 0.000 1.902 140 A HA -0.289 4.031 4.320 0.000 0.000 0.217 140 A C 2.238 179.829 177.584 0.012 0.000 1.181 140 A CA 1.938 53.983 52.037 0.015 0.000 0.623 140 A CB -0.647 18.359 19.000 0.011 0.000 0.818 140 A HN 0.450 nan 8.150 nan 0.000 0.443 141 Q N 0.197 120.000 119.800 0.005 0.000 2.181 141 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 141 Q C 1.458 177.461 176.000 0.005 0.000 0.980 141 Q CA 1.763 57.567 55.803 0.001 0.000 0.862 141 Q CB -0.589 28.145 28.738 -0.007 0.000 0.905 141 Q HN 0.635 nan 8.270 nan 0.000 0.429 142 L N -1.210 120.019 121.223 0.009 0.000 2.591 142 L HA 0.291 4.631 4.340 0.000 0.000 0.228 142 L C 1.123 178.012 176.870 0.032 0.000 1.133 142 L CA 0.348 55.199 54.840 0.018 0.000 0.880 142 L CB -0.122 41.950 42.059 0.020 0.000 1.033 142 L HN 0.483 nan 8.230 nan 0.000 0.450 143 G N -0.247 108.569 108.800 0.028 0.000 2.132 143 G HA2 -0.022 3.938 3.960 0.000 0.000 0.234 143 G HA3 -0.022 3.938 3.960 0.000 0.000 0.234 143 G C 0.511 175.432 174.900 0.035 0.000 0.989 143 G CA -0.044 45.074 45.100 0.030 0.000 0.676 143 G HN 0.865 nan 8.290 nan 0.000 0.522 144 G N -1.891 106.932 108.800 0.038 0.000 2.479 144 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 144 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 144 G C -1.217 173.719 174.900 0.059 0.000 1.295 144 G CA 0.144 45.269 45.100 0.042 0.000 0.922 144 G HN 0.427 nan 8.290 nan 0.000 0.582 145 P HA -0.042 nan 4.420 nan 0.000 0.216 145 P C 2.072 179.436 177.300 0.108 0.000 1.150 145 P CA 2.255 65.405 63.100 0.083 0.000 0.843 145 P CB -0.086 31.647 31.700 0.055 0.000 0.787 146 G N -0.457 108.393 108.800 0.083 0.000 2.448 146 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 146 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 146 G C 1.743 176.708 174.900 0.109 0.000 1.127 146 G CA 0.871 46.025 45.100 0.091 0.000 0.766 146 G HN 0.376 nan 8.290 nan 0.000 0.552 147 G N 0.386 109.245 108.800 0.099 0.000 2.408 147 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 147 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 147 G C 1.729 176.714 174.900 0.143 0.000 1.150 147 G CA 1.128 46.289 45.100 0.102 0.000 0.776 147 G HN 0.323 nan 8.290 nan 0.000 0.542 148 V N 1.071 121.084 119.914 0.166 0.000 2.358 148 V HA -0.164 3.956 4.120 0.000 0.000 0.246 148 V C 3.113 179.375 176.094 0.279 0.000 1.047 148 V CA 2.283 64.714 62.300 0.219 0.000 1.035 148 V CB -1.061 30.921 31.823 0.265 0.000 0.658 148 V HN 0.359 nan 8.190 nan 0.000 0.452 149 T N 0.703 115.457 114.554 0.334 0.000 2.746 149 T HA -0.171 4.179 4.350 0.000 0.000 0.267 149 T C 2.097 176.909 174.700 0.187 0.000 1.039 149 T CA 1.638 63.944 62.100 0.343 0.000 1.142 149 T CB -0.471 68.555 68.868 0.263 0.000 0.866 149 T HN 0.569 nan 8.240 nan 0.000 0.444 150 A N 1.164 124.076 122.820 0.153 0.000 1.940 150 A HA -0.061 4.259 4.320 0.000 0.000 0.219 150 A C 2.009 179.657 177.584 0.107 0.000 1.176 150 A CA 1.464 53.568 52.037 0.111 0.000 0.631 150 A CB -0.966 18.097 19.000 0.104 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.446 151 F N 1.098 121.050 119.950 0.004 0.000 2.134 151 F HA -0.039 4.488 4.527 0.000 0.000 0.299 151 F C 2.473 178.234 175.800 -0.065 0.000 1.097 151 F CA 1.056 59.038 58.000 -0.030 0.000 1.264 151 F CB -0.595 38.379 39.000 -0.043 0.000 1.001 151 F HN 0.252 nan 8.300 nan 0.000 0.479 152 A N 1.230 123.895 122.820 -0.258 0.000 1.892 152 A HA -0.224 4.096 4.320 0.000 0.000 0.218 152 A C 2.334 179.767 177.584 -0.252 0.000 1.188 152 A CA 1.821 53.638 52.037 -0.368 0.000 0.631 152 A CB -0.702 18.151 19.000 -0.246 0.000 0.822 152 A HN 0.368 nan 8.150 nan 0.000 0.447 153 R N -0.417 120.018 120.500 -0.108 0.000 2.096 153 R HA -0.071 4.269 4.340 0.000 0.000 0.235 153 R C 2.323 178.555 176.300 -0.114 0.000 1.127 153 R CA 1.389 57.448 56.100 -0.069 0.000 0.968 153 R CB -1.307 28.990 30.300 -0.006 0.000 0.861 153 R HN 0.551 nan 8.270 nan 0.000 0.440 154 A N 1.579 124.305 122.820 -0.157 0.000 2.067 154 A HA -0.080 4.240 4.320 0.000 0.000 0.219 154 A C 1.989 179.449 177.584 -0.207 0.000 1.158 154 A CA 1.199 53.151 52.037 -0.142 0.000 0.661 154 A CB -0.489 18.463 19.000 -0.080 0.000 0.801 154 A HN 0.463 nan 8.150 nan 0.000 0.452 155 I N -5.564 114.794 120.570 -0.353 0.000 3.904 155 I HA 0.539 4.709 4.170 0.000 0.000 0.333 155 I C 1.007 177.015 176.117 -0.182 0.000 1.361 155 I CA 0.496 61.617 61.300 -0.298 0.000 1.116 155 I CB 0.103 37.825 38.000 -0.463 0.000 1.028 155 I HN 0.277 nan 8.210 nan 0.000 0.398 156 G N 1.474 110.189 108.800 -0.142 0.000 2.141 156 G HA2 -0.262 3.699 3.960 0.000 0.000 0.231 156 G HA3 -0.262 3.699 3.960 0.000 0.000 0.231 156 G C -0.238 174.625 174.900 -0.062 0.000 0.984 156 G CA 0.221 45.273 45.100 -0.079 0.000 0.660 156 G HN 0.562 nan 8.290 nan 0.000 0.525 157 D N 0.749 121.100 120.400 -0.083 0.000 2.380 157 D HA 0.400 5.041 4.640 0.000 0.000 0.230 157 D C 1.102 177.412 176.300 0.017 0.000 1.154 157 D CA -0.302 53.681 54.000 -0.028 0.000 0.859 157 D CB 0.496 41.266 40.800 -0.050 0.000 1.045 157 D HN 0.472 nan 8.370 nan 0.000 0.495 158 E N 1.588 121.808 120.200 0.033 0.000 2.474 158 E HA 0.045 4.395 4.350 0.000 0.000 0.195 158 E C 0.698 177.340 176.600 0.070 0.000 1.039 158 E CA 0.173 56.599 56.400 0.044 0.000 0.881 158 E CB 0.768 30.483 29.700 0.025 0.000 0.970 158 E HN 0.391 nan 8.360 nan 0.000 0.486 159 T N 0.293 114.909 114.554 0.103 0.000 3.071 159 T HA 0.044 4.395 4.350 0.000 0.000 0.239 159 T C 0.314 175.104 174.700 0.150 0.000 0.997 159 T CA -0.361 61.803 62.100 0.108 0.000 1.134 159 T CB -0.047 68.883 68.868 0.104 0.000 0.928 159 T HN 0.110 nan 8.240 nan 0.000 0.453 160 F N 5.231 125.206 119.950 0.042 0.000 2.629 160 F HA 0.171 4.698 4.527 0.000 0.000 0.377 160 F C 0.552 176.378 175.800 0.044 0.000 1.101 160 F CA -0.357 57.676 58.000 0.055 0.000 1.301 160 F CB 0.396 39.432 39.000 0.060 0.000 1.062 160 F HN 0.060 nan 8.300 nan 0.000 0.583 161 R N 6.143 126.334 120.500 -0.514 0.000 2.564 161 R HA 0.664 5.004 4.340 0.000 0.000 0.284 161 R C -2.360 173.571 176.300 -0.614 0.000 1.031 161 R CA -1.212 54.678 56.100 -0.349 0.000 0.904 161 R CB 1.428 31.649 30.300 -0.132 0.000 1.199 161 R HN 0.653 nan 8.270 nan 0.000 0.443 162 L N 2.375 123.412 121.223 -0.310 0.000 2.313 162 L HA 0.421 4.761 4.340 0.000 0.000 0.283 162 L C -0.681 176.168 176.870 -0.035 0.000 1.013 162 L CA 0.223 54.972 54.840 -0.152 0.000 0.816 162 L CB 1.891 44.000 42.059 0.082 0.000 1.236 162 L HN 0.841 nan 8.230 nan 0.000 0.419 163 D N 2.148 122.518 120.400 -0.049 0.000 2.469 163 D HA 0.249 4.889 4.640 0.000 0.000 0.240 163 D C -0.048 176.248 176.300 -0.007 0.000 1.087 163 D CA 0.169 54.156 54.000 -0.023 0.000 0.876 163 D CB 0.556 41.332 40.800 -0.041 0.000 1.160 163 D HN 0.368 nan 8.370 nan 0.000 0.497 164 R N 0.012 120.506 120.500 -0.009 0.000 2.888 164 R HA 0.575 4.915 4.340 0.000 0.000 0.264 164 R C -0.336 175.972 176.300 0.013 0.000 1.045 164 R CA -0.680 55.421 56.100 0.001 0.000 0.962 164 R CB 1.731 32.027 30.300 -0.007 0.000 1.210 164 R HN 0.010 nan 8.270 nan 0.000 0.479 165 T N -1.685 112.879 114.554 0.017 0.000 2.810 165 T HA 0.281 4.631 4.350 0.000 0.000 0.277 165 T C 0.125 174.838 174.700 0.022 0.000 0.973 165 T CA -0.948 61.166 62.100 0.023 0.000 0.949 165 T CB 0.748 69.630 68.868 0.023 0.000 1.075 165 T HN 0.240 nan 8.240 nan 0.000 0.537 166 E N 2.140 122.357 120.200 0.028 0.000 2.354 166 E HA 0.198 4.548 4.350 0.000 0.000 0.269 166 E C -1.559 175.058 176.600 0.028 0.000 1.036 166 E CA -2.061 54.357 56.400 0.030 0.000 0.876 166 E CB 1.185 30.910 29.700 0.042 0.000 1.009 166 E HN 0.516 nan 8.360 nan 0.000 0.416 167 P HA -0.001 nan 4.420 nan 0.000 0.261 167 P C 0.986 178.295 177.300 0.016 0.000 1.268 167 P CA 0.484 63.599 63.100 0.026 0.000 0.833 167 P CB 0.191 31.910 31.700 0.030 0.000 1.231 168 T N -1.109 113.452 114.554 0.013 0.000 3.007 168 T HA -0.115 4.235 4.350 0.000 0.000 0.270 168 T C 1.695 176.396 174.700 0.001 0.000 1.107 168 T CA 0.790 62.895 62.100 0.008 0.000 1.118 168 T CB -1.296 67.576 68.868 0.007 0.000 0.889 168 T HN 0.069 nan 8.240 nan 0.000 0.506 169 L N -0.130 121.093 121.223 -0.002 0.000 2.549 169 L HA 0.251 4.591 4.340 0.000 0.000 0.230 169 L C 1.399 178.257 176.870 -0.020 0.000 1.162 169 L CA 1.167 55.998 54.840 -0.015 0.000 0.834 169 L CB -1.066 40.986 42.059 -0.013 0.000 0.947 169 L HN 0.104 nan 8.230 nan 0.000 0.452 170 N N -0.029 118.667 118.700 -0.007 0.000 2.270 170 N HA 0.001 4.742 4.740 0.000 0.000 0.198 170 N C 1.418 176.938 175.510 0.016 0.000 1.117 170 N CA 0.925 53.972 53.050 -0.005 0.000 0.845 170 N CB 0.096 38.580 38.487 -0.004 0.000 0.980 170 N HN 0.656 nan 8.380 nan 0.000 0.486 171 T N -1.325 113.240 114.554 0.020 0.000 2.833 171 T HA -0.032 4.318 4.350 0.000 0.000 0.269 171 T C 1.296 176.058 174.700 0.102 0.000 1.054 171 T CA 0.914 63.049 62.100 0.058 0.000 1.135 171 T CB -0.214 68.679 68.868 0.041 0.000 0.869 171 T HN 0.221 nan 8.240 nan 0.000 0.466 172 A N 0.778 123.609 122.820 0.018 0.000 2.783 172 A HA -0.133 4.187 4.320 0.000 0.000 0.292 172 A C 0.353 177.810 177.584 -0.211 0.000 1.495 172 A CA 0.631 52.645 52.037 -0.038 0.000 0.787 172 A CB -2.745 16.279 19.000 0.041 0.000 1.017 172 A HN 0.751 nan 8.150 nan 0.000 0.516 173 I N 0.567 121.015 120.570 -0.203 0.000 2.533 173 I HA 0.179 4.349 4.170 0.000 0.000 0.284 173 I C -1.690 174.174 176.117 -0.423 0.000 1.109 173 I CA -1.711 59.372 61.300 -0.362 0.000 1.412 173 I CB 0.471 38.389 38.000 -0.136 0.000 1.396 173 I HN 0.125 nan 8.210 nan 0.000 0.543 174 P HA 0.022 nan 4.420 nan 0.000 0.262 174 P C 0.837 177.989 177.300 -0.246 0.000 1.182 174 P CA 0.692 63.557 63.100 -0.392 0.000 0.761 174 P CB 0.587 32.066 31.700 -0.368 0.000 0.795 175 G N 2.147 110.821 108.800 -0.211 0.000 2.225 175 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 175 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 175 G C 0.163 174.982 174.900 -0.134 0.000 0.988 175 G CA 0.013 45.019 45.100 -0.156 0.000 0.625 175 G HN 0.635 nan 8.290 nan 0.000 0.527 176 D N 1.471 121.784 120.400 -0.146 0.000 2.325 176 D HA 0.440 5.080 4.640 0.000 0.000 0.251 176 D C -0.207 176.025 176.300 -0.114 0.000 1.196 176 D CA -1.640 52.291 54.000 -0.115 0.000 0.866 176 D CB 1.458 42.191 40.800 -0.111 0.000 1.101 176 D HN 0.199 nan 8.370 nan 0.000 0.476 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.099 177.342 177.300 -0.094 0.000 1.177 177 P CA 0.052 63.097 63.100 -0.090 0.000 0.773 177 P CB 0.416 32.074 31.700 -0.071 0.000 0.878 178 R N 1.804 122.251 120.500 -0.088 0.000 2.570 178 R HA 0.020 4.360 4.340 0.000 0.000 0.277 178 R C 0.251 176.481 176.300 -0.117 0.000 1.039 178 R CA 0.259 56.305 56.100 -0.091 0.000 1.065 178 R CB -0.386 29.873 30.300 -0.068 0.000 0.964 178 R HN 0.128 nan 8.270 nan 0.000 0.428 179 D N 0.349 120.656 120.400 -0.154 0.000 2.723 179 D HA -0.153 4.487 4.640 0.000 0.000 0.236 179 D C -0.227 175.950 176.300 -0.206 0.000 1.138 179 D CA 1.726 55.609 54.000 -0.195 0.000 0.676 179 D CB -1.069 39.658 40.800 -0.123 0.000 1.069 179 D HN 0.741 nan 8.370 nan 0.000 0.430 180 T N -3.840 110.587 114.554 -0.212 0.000 2.930 180 T HA 0.748 5.098 4.350 0.000 0.000 0.290 180 T C -0.001 174.625 174.700 -0.123 0.000 1.052 180 T CA -0.459 61.555 62.100 -0.143 0.000 1.017 180 T CB 3.563 72.376 68.868 -0.093 0.000 1.137 180 T HN 0.036 nan 8.240 nan 0.000 0.511 181 T N 0.036 114.612 114.554 0.036 0.000 2.671 181 T HA 0.710 5.061 4.350 0.000 0.000 0.300 181 T C -0.892 173.972 174.700 0.273 0.000 1.238 181 T CA -0.246 61.944 62.100 0.150 0.000 1.020 181 T CB 1.403 70.419 68.868 0.246 0.000 1.503 181 T HN 1.217 nan 8.240 nan 0.000 0.497 182 T N 0.422 115.129 114.554 0.255 0.000 2.929 182 T HA 0.558 4.908 4.350 0.000 0.000 0.284 182 T C -2.092 172.746 174.700 0.231 0.000 1.014 182 T CA -1.715 60.554 62.100 0.282 0.000 1.051 182 T CB 1.265 70.237 68.868 0.173 0.000 1.028 182 T HN 0.266 nan 8.240 nan 0.000 0.485 183 P HA -0.101 nan 4.420 nan 0.000 0.215 183 P C 1.679 178.958 177.300 -0.034 0.000 1.153 183 P CA 0.881 63.936 63.100 -0.075 0.000 0.853 183 P CB 0.072 31.707 31.700 -0.107 0.000 0.788 184 R N -0.120 120.395 120.500 0.025 0.000 2.083 184 R HA -0.140 4.200 4.340 0.000 0.000 0.237 184 R C 2.077 178.391 176.300 0.022 0.000 1.137 184 R CA 1.889 57.999 56.100 0.016 0.000 0.951 184 R CB -0.907 29.411 30.300 0.030 0.000 0.851 184 R HN 0.073 nan 8.270 nan 0.000 0.434 185 A N 0.669 123.522 122.820 0.056 0.000 1.902 185 A HA -0.194 4.126 4.320 0.000 0.000 0.217 185 A C 2.073 179.696 177.584 0.066 0.000 1.181 185 A CA 1.535 53.612 52.037 0.067 0.000 0.623 185 A CB -0.447 18.616 19.000 0.105 0.000 0.818 185 A HN 0.403 nan 8.150 nan 0.000 0.443 186 M N -0.015 119.633 119.600 0.079 0.000 2.175 186 M HA 0.054 4.534 4.480 0.000 0.000 0.264 186 M C 2.140 178.440 176.300 0.000 0.000 1.063 186 M CA 1.434 56.777 55.300 0.073 0.000 1.119 186 M CB -0.600 32.060 32.600 0.100 0.000 1.377 186 M HN 0.385 nan 8.290 nan 0.000 0.415 187 A N -0.799 121.997 122.820 -0.041 0.000 1.902 187 A HA -0.212 4.108 4.320 0.000 0.000 0.217 187 A C 2.075 179.636 177.584 -0.039 0.000 1.181 187 A CA 1.912 53.915 52.037 -0.058 0.000 0.623 187 A CB -0.870 18.086 19.000 -0.072 0.000 0.818 187 A HN 0.555 nan 8.150 nan 0.000 0.443 188 Q N -0.210 119.576 119.800 -0.023 0.000 2.050 188 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 188 Q C 2.023 178.009 176.000 -0.023 0.000 0.980 188 Q CA 2.674 58.464 55.803 -0.022 0.000 0.840 188 Q CB -1.025 27.706 28.738 -0.012 0.000 0.898 188 Q HN 0.554 nan 8.270 nan 0.000 0.424 189 T N 0.884 115.430 114.554 -0.013 0.000 2.777 189 T HA -0.116 4.234 4.350 0.000 0.000 0.266 189 T C 1.592 176.284 174.700 -0.012 0.000 1.040 189 T CA 1.168 63.254 62.100 -0.022 0.000 1.141 189 T CB -0.386 68.469 68.868 -0.022 0.000 0.868 189 T HN 0.240 nan 8.240 nan 0.000 0.444 190 L N 1.391 122.611 121.223 -0.005 0.000 2.083 190 L HA 0.016 4.356 4.340 0.000 0.000 0.209 190 L C 2.507 179.362 176.870 -0.026 0.000 1.083 190 L CA 1.694 56.533 54.840 -0.003 0.000 0.752 190 L CB -0.539 41.515 42.059 -0.009 0.000 0.899 190 L HN 0.083 nan 8.230 nan 0.000 0.433 191 R N -0.958 119.514 120.500 -0.046 0.000 2.080 191 R HA -0.232 4.108 4.340 0.000 0.000 0.236 191 R C 2.403 178.672 176.300 -0.052 0.000 1.137 191 R CA 2.057 58.119 56.100 -0.063 0.000 0.943 191 R CB -0.393 29.867 30.300 -0.066 0.000 0.846 191 R HN 0.555 nan 8.270 nan 0.000 0.431 192 Q N 0.263 120.040 119.800 -0.039 0.000 2.135 192 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 192 Q C 2.224 178.205 176.000 -0.031 0.000 0.981 192 Q CA 1.537 57.318 55.803 -0.037 0.000 0.856 192 Q CB 0.006 28.725 28.738 -0.032 0.000 0.902 192 Q HN 0.432 nan 8.270 nan 0.000 0.425 193 L N -0.413 120.807 121.223 -0.004 0.000 2.072 193 L HA -0.132 4.208 4.340 0.000 0.000 0.205 193 L C 2.544 179.425 176.870 0.019 0.000 1.079 193 L CA 1.685 56.545 54.840 0.033 0.000 0.752 193 L CB -0.365 41.737 42.059 0.073 0.000 0.906 193 L HN 0.388 nan 8.230 nan 0.000 0.436 194 T N -4.077 110.481 114.554 0.007 0.000 3.040 194 T HA 0.152 4.502 4.350 0.000 0.000 0.252 194 T C 1.494 176.200 174.700 0.012 0.000 1.064 194 T CA 0.190 62.309 62.100 0.031 0.000 1.110 194 T CB 0.187 69.086 68.868 0.052 0.000 0.921 194 T HN 0.188 nan 8.240 nan 0.000 0.480 195 L N -0.244 120.951 121.223 -0.048 0.000 2.840 195 L HA 0.513 4.853 4.340 0.000 0.000 0.249 195 L C 1.630 178.400 176.870 -0.167 0.000 1.119 195 L CA -0.111 54.688 54.840 -0.069 0.000 0.930 195 L CB 0.322 42.339 42.059 -0.070 0.000 1.295 195 L HN 0.395 nan 8.230 nan 0.000 0.534 196 G N -1.502 107.179 108.800 -0.198 0.000 2.940 196 G HA2 0.256 4.216 3.960 0.000 0.000 0.164 196 G HA3 0.256 4.216 3.960 0.000 0.000 0.164 196 G C -0.116 174.458 174.900 -0.543 0.000 1.326 196 G CA -0.219 44.702 45.100 -0.298 0.000 1.020 196 G HN 0.163 nan 8.290 nan 0.000 0.586 197 H N -0.143 118.935 119.070 0.012 0.000 2.549 197 H HA 0.360 4.916 4.556 0.000 0.000 0.253 197 H C 1.686 177.026 175.328 0.021 0.000 1.170 197 H CA 0.239 56.297 56.048 0.017 0.000 0.943 197 H CB 0.721 30.489 29.762 0.010 0.000 1.849 197 H HN 0.428 nan 8.280 nan 0.000 0.603 198 A N 0.638 123.495 122.820 0.062 0.000 2.015 198 A HA 0.055 4.375 4.320 0.000 0.000 0.219 198 A C 1.062 178.719 177.584 0.121 0.000 1.163 198 A CA 0.799 52.874 52.037 0.063 0.000 0.646 198 A CB 0.093 19.110 19.000 0.028 0.000 0.806 198 A HN 0.213 nan 8.150 nan 0.000 0.448 199 L N -1.814 119.474 121.223 0.108 0.000 2.319 199 L HA 0.586 4.926 4.340 0.000 0.000 0.267 199 L C 0.922 177.847 176.870 0.092 0.000 1.011 199 L CA -0.989 53.917 54.840 0.109 0.000 0.818 199 L CB 1.556 43.667 42.059 0.086 0.000 1.316 199 L HN 0.238 nan 8.230 nan 0.000 0.432 200 G N -0.340 108.506 108.800 0.076 0.000 2.614 200 G HA2 0.015 3.975 3.960 0.000 0.000 0.239 200 G HA3 0.015 3.975 3.960 0.000 0.000 0.239 200 G C 0.566 175.495 174.900 0.049 0.000 1.240 200 G CA -0.145 44.995 45.100 0.067 0.000 0.842 200 G HN 0.879 nan 8.290 nan 0.000 0.584 201 E N -0.071 120.161 120.200 0.054 0.000 2.070 201 E HA -0.180 4.170 4.350 0.000 0.000 0.197 201 E C 2.463 179.058 176.600 -0.008 0.000 1.004 201 E CA 1.847 58.267 56.400 0.034 0.000 0.805 201 E CB -0.097 29.628 29.700 0.041 0.000 0.744 201 E HN 0.531 nan 8.360 nan 0.000 0.451 202 T N 0.698 115.241 114.554 -0.018 0.000 2.746 202 T HA -0.173 4.177 4.350 0.000 0.000 0.267 202 T C 1.778 176.430 174.700 -0.081 0.000 1.039 202 T CA 1.560 63.630 62.100 -0.051 0.000 1.142 202 T CB -0.154 68.686 68.868 -0.045 0.000 0.866 202 T HN 0.167 nan 8.240 nan 0.000 0.444 203 Q N 0.580 120.347 119.800 -0.055 0.000 2.083 203 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 203 Q C 2.326 178.288 176.000 -0.065 0.000 0.969 203 Q CA 1.054 56.817 55.803 -0.066 0.000 0.838 203 Q CB -0.262 28.466 28.738 -0.017 0.000 0.900 203 Q HN 0.416 nan 8.270 nan 0.000 0.436 204 R N 0.279 120.761 120.500 -0.030 0.000 2.083 204 R HA -0.152 4.188 4.340 0.000 0.000 0.237 204 R C 2.024 178.296 176.300 -0.046 0.000 1.137 204 R CA 1.497 57.585 56.100 -0.021 0.000 0.951 204 R CB -0.372 29.914 30.300 -0.023 0.000 0.851 204 R HN 0.286 nan 8.270 nan 0.000 0.434 205 A N 0.512 123.288 122.820 -0.072 0.000 1.902 205 A HA -0.242 4.078 4.320 0.000 0.000 0.217 205 A C 2.084 179.559 177.584 -0.182 0.000 1.181 205 A CA 1.644 53.621 52.037 -0.100 0.000 0.623 205 A CB -0.604 18.337 19.000 -0.097 0.000 0.818 205 A HN 0.484 nan 8.150 nan 0.000 0.443 206 Q N -0.569 119.067 119.800 -0.274 0.000 2.084 206 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 206 Q C 1.859 177.509 176.000 -0.583 0.000 0.978 206 Q CA 1.792 57.259 55.803 -0.560 0.000 0.844 206 Q CB -0.538 27.784 28.738 -0.693 0.000 0.898 206 Q HN 0.516 nan 8.270 nan 0.000 0.426 207 L N -0.621 120.461 121.223 -0.236 0.000 2.017 207 L HA -0.114 4.226 4.340 0.000 0.000 0.208 207 L C 2.113 179.042 176.870 0.099 0.000 1.073 207 L CA 1.590 56.465 54.840 0.058 0.000 0.745 207 L CB -0.774 41.352 42.059 0.112 0.000 0.894 207 L HN 0.160 nan 8.230 nan 0.000 0.432 208 V N -0.666 119.274 119.914 0.043 0.000 2.343 208 V HA -0.312 3.808 4.120 0.000 0.000 0.247 208 V C 2.486 178.613 176.094 0.055 0.000 1.051 208 V CA 2.229 64.589 62.300 0.101 0.000 1.036 208 V CB -1.085 30.804 31.823 0.109 0.000 0.654 208 V HN 0.559 nan 8.190 nan 0.000 0.451 209 T N -1.213 113.306 114.554 -0.057 0.000 2.684 209 T HA -0.234 4.116 4.350 0.000 0.000 0.267 209 T C 1.580 176.325 174.700 0.074 0.000 1.036 209 T CA 1.809 63.868 62.100 -0.068 0.000 1.148 209 T CB -0.339 68.414 68.868 -0.191 0.000 0.863 209 T HN 0.502 nan 8.240 nan 0.000 0.436 210 W N 1.329 122.645 121.300 0.027 0.000 2.355 210 W HA 0.073 4.733 4.660 0.000 0.000 0.309 210 W C 2.168 178.707 176.519 0.034 0.000 1.206 210 W CA 0.286 57.649 57.345 0.031 0.000 1.284 210 W CB -1.370 28.111 29.460 0.036 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.134 121.530 121.223 0.288 0.000 2.083 211 L HA -0.209 4.131 4.340 0.000 0.000 0.209 211 L C 2.269 179.233 176.870 0.158 0.000 1.083 211 L CA 1.441 56.400 54.840 0.197 0.000 0.752 211 L CB -0.797 41.379 42.059 0.195 0.000 0.899 211 L HN -0.100 nan 8.230 nan 0.000 0.433 212 K N -0.226 120.263 120.400 0.148 0.000 2.439 212 K HA -0.019 4.301 4.320 0.000 0.000 0.197 212 K C 1.672 178.317 176.600 0.075 0.000 1.041 212 K CA 0.790 57.141 56.287 0.107 0.000 0.970 212 K CB -0.086 32.440 32.500 0.044 0.000 0.773 212 K HN 0.345 nan 8.250 nan 0.000 0.479 213 G N 0.891 109.746 108.800 0.091 0.000 3.189 213 G HA2 -0.089 3.871 3.960 0.000 0.000 0.225 213 G HA3 -0.089 3.871 3.960 0.000 0.000 0.225 213 G C 0.099 175.003 174.900 0.008 0.000 1.159 213 G CA -0.429 44.710 45.100 0.064 0.000 0.763 213 G HN 0.140 nan 8.290 nan 0.000 0.549 214 N N 1.102 119.810 118.700 0.013 0.000 2.356 214 N HA 0.012 4.752 4.740 0.000 0.000 0.252 214 N C 1.745 177.195 175.510 -0.101 0.000 1.241 214 N CA 1.028 54.047 53.050 -0.051 0.000 0.861 214 N CB 1.116 39.604 38.487 0.002 0.000 1.075 214 N HN 0.072 nan 8.380 nan 0.000 0.461 215 T N -1.934 112.493 114.554 -0.211 0.000 3.044 215 T HA -0.015 4.335 4.350 0.000 0.000 0.250 215 T C 1.294 175.945 174.700 -0.081 0.000 1.081 215 T CA 0.859 62.851 62.100 -0.179 0.000 1.040 215 T CB -0.443 68.229 68.868 -0.327 0.000 0.962 215 T HN 0.560 nan 8.240 nan 0.000 0.506 216 T N -2.102 112.417 114.554 -0.059 0.000 3.069 216 T HA 0.399 4.749 4.350 0.000 0.000 0.252 216 T C 1.778 176.480 174.700 0.003 0.000 1.053 216 T CA 0.300 62.393 62.100 -0.011 0.000 0.964 216 T CB 0.039 68.909 68.868 0.002 0.000 1.005 216 T HN 0.368 nan 8.240 nan 0.000 0.532 217 G N 0.281 109.083 108.800 0.003 0.000 3.126 217 G HA2 0.464 4.424 3.960 0.000 0.000 0.224 217 G HA3 0.464 4.424 3.960 0.000 0.000 0.224 217 G C 1.458 176.366 174.900 0.014 0.000 1.142 217 G CA 0.245 45.354 45.100 0.015 0.000 0.759 217 G HN 0.576 nan 8.290 nan 0.000 0.550 218 A N 0.727 123.553 122.820 0.010 0.000 2.121 218 A HA 0.418 4.738 4.320 0.000 0.000 0.218 218 A C 2.374 179.958 177.584 -0.000 0.000 1.154 218 A CA 1.735 53.776 52.037 0.007 0.000 0.679 218 A CB -0.146 18.859 19.000 0.007 0.000 0.795 218 A HN 0.605 nan 8.150 nan 0.000 0.458 219 A N -1.243 121.576 122.820 -0.000 0.000 2.308 219 A HA 0.449 4.769 4.320 0.000 0.000 0.217 219 A C 1.594 179.170 177.584 -0.013 0.000 1.216 219 A CA 0.850 52.883 52.037 -0.007 0.000 0.864 219 A CB -0.037 18.962 19.000 -0.002 0.000 0.902 219 A HN 0.388 nan 8.150 nan 0.000 0.499 220 S N -0.749 114.947 115.700 -0.007 0.000 3.884 220 S HA 0.348 4.818 4.470 0.000 0.000 0.212 220 S C 1.457 176.047 174.600 -0.017 0.000 1.037 220 S CA -0.107 58.088 58.200 -0.008 0.000 1.611 220 S CB -0.432 62.773 63.200 0.009 0.000 0.898 220 S HN 0.276 nan 8.310 nan 0.000 0.672 221 I N 1.672 122.237 120.570 -0.009 0.000 2.145 221 I HA -0.276 3.894 4.170 0.000 0.000 0.244 221 I C 2.560 178.671 176.117 -0.011 0.000 1.075 221 I CA 1.564 62.855 61.300 -0.014 0.000 1.332 221 I CB -0.319 37.679 38.000 -0.003 0.000 1.033 221 I HN 0.351 nan 8.210 nan 0.000 0.410 222 R N 0.388 120.892 120.500 0.006 0.000 2.189 222 R HA -0.067 4.273 4.340 0.000 0.000 0.223 222 R C 2.290 178.577 176.300 -0.022 0.000 1.092 222 R CA 1.070 57.177 56.100 0.012 0.000 0.989 222 R CB -0.365 29.959 30.300 0.040 0.000 0.876 222 R HN 0.381 nan 8.270 nan 0.000 0.457 223 A N 0.458 123.260 122.820 -0.030 0.000 2.067 223 A HA -0.032 4.288 4.320 0.000 0.000 0.219 223 A C 2.052 179.592 177.584 -0.075 0.000 1.158 223 A CA 1.464 53.473 52.037 -0.047 0.000 0.661 223 A CB -0.436 18.540 19.000 -0.040 0.000 0.801 223 A HN 0.432 nan 8.150 nan 0.000 0.452 224 G N -1.082 107.669 108.800 -0.082 0.000 3.042 224 G HA2 0.409 4.369 3.960 0.000 0.000 0.212 224 G HA3 0.409 4.369 3.960 0.000 0.000 0.212 224 G C 0.354 175.151 174.900 -0.171 0.000 1.166 224 G CA -0.211 44.823 45.100 -0.111 0.000 0.767 224 G HN 0.363 nan 8.290 nan 0.000 0.546 225 L N 0.506 121.613 121.223 -0.194 0.000 2.334 225 L HA 0.402 4.742 4.340 0.000 0.000 0.272 225 L C -2.243 174.340 176.870 -0.478 0.000 1.020 225 L CA -2.291 52.325 54.840 -0.373 0.000 0.812 225 L CB 1.751 43.695 42.059 -0.192 0.000 1.264 225 L HN -0.193 nan 8.230 nan 0.000 0.439 226 P HA -0.033 nan 4.420 nan 0.000 0.264 226 P C 0.734 177.800 177.300 -0.390 0.000 1.183 226 P CA 0.053 62.746 63.100 -0.678 0.000 0.763 226 P CB 0.513 31.577 31.700 -1.060 0.000 0.807 227 T N -1.353 113.093 114.554 -0.179 0.000 2.881 227 T HA -0.170 4.180 4.350 0.000 0.000 0.270 227 T C 1.620 176.340 174.700 0.032 0.000 1.068 227 T CA 1.456 63.522 62.100 -0.056 0.000 1.131 227 T CB -0.898 67.949 68.868 -0.036 0.000 0.871 227 T HN 0.441 nan 8.240 nan 0.000 0.479 228 S N -0.805 114.934 115.700 0.066 0.000 2.481 228 S HA 0.020 4.490 4.470 0.000 0.000 0.231 228 S C 0.395 175.202 174.600 0.345 0.000 0.996 228 S CA -0.478 57.833 58.200 0.184 0.000 0.942 228 S CB -0.708 62.612 63.200 0.201 0.000 0.768 228 S HN 0.568 nan 8.310 nan 0.000 0.520 229 W N 3.355 124.681 121.300 0.042 0.000 2.126 229 W HA 0.527 5.187 4.660 0.000 0.000 0.346 229 W C 0.871 177.443 176.519 0.088 0.000 1.279 229 W CA -1.005 56.382 57.345 0.070 0.000 1.259 229 W CB -0.091 29.405 29.460 0.062 0.000 1.133 229 W HN 0.177 nan 8.180 nan 0.000 0.592 230 T N -0.691 114.073 114.554 0.350 0.000 2.940 230 T HA 0.932 5.282 4.350 0.000 0.000 0.288 230 T C -0.649 174.302 174.700 0.418 0.000 1.033 230 T CA -0.757 61.514 62.100 0.285 0.000 1.033 230 T CB 2.217 71.175 68.868 0.150 0.000 1.079 230 T HN 0.767 nan 8.240 nan 0.000 0.496 231 A N 0.355 123.391 122.820 0.360 0.000 2.612 231 A HA 0.903 5.223 4.320 0.000 0.000 0.293 231 A C -0.324 177.455 177.584 0.326 0.000 1.075 231 A CA -0.590 51.681 52.037 0.390 0.000 0.680 231 A CB 1.280 20.422 19.000 0.236 0.000 1.279 231 A HN 1.466 nan 8.150 nan 0.000 0.411 232 G N 0.228 109.233 108.800 0.341 0.000 2.481 232 G HA2 0.730 4.690 3.960 0.000 0.000 0.315 232 G HA3 0.730 4.690 3.960 0.000 0.000 0.315 232 G C -1.447 173.541 174.900 0.147 0.000 1.231 232 G CA 0.077 45.315 45.100 0.230 0.000 0.968 232 G HN 1.112 nan 8.290 nan 0.000 0.482 233 D N -0.521 119.945 120.400 0.111 0.000 2.622 233 D HA 0.502 5.142 4.640 0.000 0.000 0.255 233 D C -1.470 174.875 176.300 0.076 0.000 1.246 233 D CA -0.823 53.226 54.000 0.081 0.000 0.795 233 D CB 2.555 43.392 40.800 0.062 0.000 1.369 233 D HN 0.331 nan 8.370 nan 0.000 0.425 234 K N 0.682 121.127 120.400 0.074 0.000 2.507 234 K HA 0.410 4.730 4.320 0.000 0.000 0.252 234 K C -0.667 175.979 176.600 0.077 0.000 0.943 234 K CA -0.322 56.009 56.287 0.073 0.000 0.808 234 K CB 1.455 34.008 32.500 0.089 0.000 1.142 234 K HN 0.580 nan 8.250 nan 0.000 0.426 235 T N 0.002 114.591 114.554 0.058 0.000 2.847 235 T HA 0.796 5.146 4.350 0.000 0.000 0.279 235 T C 0.399 175.133 174.700 0.056 0.000 0.984 235 T CA -0.603 61.531 62.100 0.057 0.000 0.988 235 T CB 1.483 70.369 68.868 0.030 0.000 1.040 235 T HN 0.572 nan 8.240 nan 0.000 0.528 236 G N -0.358 108.474 108.800 0.054 0.000 2.706 236 G HA2 0.574 4.534 3.960 0.000 0.000 0.297 236 G HA3 0.574 4.534 3.960 0.000 0.000 0.297 236 G C -1.382 173.523 174.900 0.008 0.000 1.403 236 G CA -0.793 44.321 45.100 0.023 0.000 0.954 236 G HN 0.805 nan 8.290 nan 0.000 0.500 237 S N -1.183 114.503 115.700 -0.024 0.000 2.546 237 S HA 0.938 5.408 4.470 0.000 0.000 0.274 237 S C 0.022 174.604 174.600 -0.030 0.000 1.121 237 S CA -0.097 58.090 58.200 -0.023 0.000 0.887 237 S CB 2.104 65.274 63.200 -0.051 0.000 1.094 237 S HN 1.542 nan 8.310 nan 0.000 0.474 241 Y N 0.715 120.989 120.300 -0.042 0.000 3.825 241 Y HA -0.118 4.432 4.550 0.000 0.000 0.221 241 Y C 1.310 177.168 175.900 -0.069 0.000 1.195 241 Y CA 1.376 59.441 58.100 -0.059 0.000 1.699 241 Y CB -1.695 36.721 38.460 -0.075 0.000 1.531 241 Y HN 0.835 nan 8.280 nan 0.000 0.640 242 G N -0.025 108.791 108.800 0.026 0.000 2.321 242 G HA2 -0.335 3.625 3.960 0.000 0.000 0.287 242 G HA3 -0.335 3.625 3.960 0.000 0.000 0.287 242 G C 0.211 175.143 174.900 0.052 0.000 1.018 242 G CA 0.522 45.644 45.100 0.037 0.000 0.855 242 G HN 0.554 nan 8.290 nan 0.000 0.507 243 T N 1.330 115.913 114.554 0.049 0.000 2.853 243 T HA 0.467 4.817 4.350 0.000 0.000 0.298 243 T C 0.463 175.213 174.700 0.083 0.000 0.978 243 T CA 1.036 63.163 62.100 0.044 0.000 1.152 243 T CB 0.870 69.753 68.868 0.025 0.000 0.914 243 T HN 0.336 nan 8.240 nan 0.000 0.539 244 T N 5.472 120.121 114.554 0.159 0.000 2.949 244 T HA 0.459 4.809 4.350 0.000 0.000 0.300 244 T C -0.485 174.329 174.700 0.192 0.000 0.988 244 T CA -0.979 61.225 62.100 0.174 0.000 0.993 244 T CB 0.839 69.849 68.868 0.237 0.000 0.984 244 T HN 0.420 nan 8.240 nan 0.000 0.442 245 N N 1.931 120.717 118.700 0.144 0.000 2.321 245 N HA 0.749 5.489 4.740 0.000 0.000 0.290 245 N C -1.544 174.070 175.510 0.175 0.000 1.212 245 N CA -0.679 52.503 53.050 0.221 0.000 0.767 245 N CB 2.341 40.952 38.487 0.208 0.000 1.494 245 N HN 0.597 nan 8.380 nan 0.000 0.479 246 D N 0.252 120.763 120.400 0.184 0.000 2.886 246 D HA 0.440 5.081 4.640 0.000 0.000 0.216 246 D C -1.269 175.061 176.300 0.049 0.000 1.256 246 D CA -0.472 53.588 54.000 0.100 0.000 0.844 246 D CB 1.418 42.248 40.800 0.050 0.000 1.669 246 D HN 0.489 nan 8.370 nan 0.000 0.513 247 I N -0.155 120.445 120.570 0.050 0.000 2.498 247 I HA 0.976 5.146 4.170 0.000 0.000 0.290 247 I C -1.189 174.934 176.117 0.011 0.000 1.032 247 I CA -0.828 60.470 61.300 -0.003 0.000 1.073 247 I CB 1.988 39.998 38.000 0.016 0.000 1.251 247 I HN 0.404 nan 8.210 nan 0.000 0.426 248 A N 5.094 127.901 122.820 -0.020 0.000 2.515 248 A HA 0.764 5.084 4.320 0.000 0.000 0.298 248 A C -1.509 176.034 177.584 -0.069 0.000 1.059 248 A CA -0.726 51.304 52.037 -0.011 0.000 0.698 248 A CB 2.143 21.146 19.000 0.004 0.000 1.289 248 A HN 0.811 nan 8.150 nan 0.000 0.404 249 V N 3.113 122.972 119.914 -0.091 0.000 2.459 249 V HA 0.756 4.876 4.120 0.000 0.000 0.295 249 V C -1.007 174.845 176.094 -0.403 0.000 1.029 249 V CA -0.558 61.556 62.300 -0.309 0.000 0.874 249 V CB 0.999 32.604 31.823 -0.364 0.000 0.985 249 V HN 0.677 nan 8.190 nan 0.000 0.438 250 I N 6.518 126.762 120.570 -0.544 0.000 2.498 250 I HA 0.433 4.603 4.170 0.000 0.000 0.290 250 I C -0.900 174.922 176.117 -0.492 0.000 1.032 250 I CA -0.390 60.750 61.300 -0.267 0.000 1.073 250 I CB 2.138 40.112 38.000 -0.044 0.000 1.251 250 I HN 0.548 nan 8.210 nan 0.000 0.426 251 W N 7.214 128.472 121.300 -0.071 0.000 2.347 251 W HA 0.340 5.000 4.660 0.000 0.000 0.321 251 W C -2.565 173.758 176.519 -0.326 0.000 0.971 251 W CA -1.566 55.682 57.345 -0.161 0.000 1.508 251 W CB 1.133 30.537 29.460 -0.093 0.000 1.299 251 W HN 0.165 nan 8.180 nan 0.000 0.399 255 G N 3.193 111.943 108.800 -0.082 0.000 2.143 255 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 255 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 255 G C -0.305 174.550 174.900 -0.075 0.000 0.991 255 G CA 0.869 45.936 45.100 -0.054 0.000 0.689 255 G HN 0.742 nan 8.290 nan 0.000 0.522 256 R N -1.721 118.706 120.500 -0.122 0.000 2.752 256 R HA 0.816 5.156 4.340 0.000 0.000 0.271 256 R C 0.190 176.417 176.300 -0.122 0.000 1.026 256 R CA -0.481 55.547 56.100 -0.120 0.000 0.901 256 R CB 0.407 30.619 30.300 -0.147 0.000 1.243 256 R HN 1.154 nan 8.270 nan 0.000 0.463 257 A N 1.694 124.451 122.820 -0.104 0.000 2.466 257 A HA 0.392 4.712 4.320 0.000 0.000 0.238 257 A C -2.006 175.467 177.584 -0.186 0.000 1.074 257 A CA -1.070 50.907 52.037 -0.099 0.000 0.774 257 A CB -0.487 18.465 19.000 -0.080 0.000 1.015 257 A HN 0.571 nan 8.150 nan 0.000 0.498 258 P HA 0.289 nan 4.420 nan 0.000 0.270 258 P C -0.819 176.267 177.300 -0.357 0.000 1.223 258 P CA 0.224 63.044 63.100 -0.467 0.000 0.785 258 P CB 0.365 31.613 31.700 -0.753 0.000 0.923 259 L N 0.685 121.680 121.223 -0.378 0.000 2.330 259 L HA 0.595 4.935 4.340 0.000 0.000 0.271 259 L C -0.172 176.540 176.870 -0.262 0.000 1.013 259 L CA -1.264 53.428 54.840 -0.248 0.000 0.816 259 L CB 1.893 43.855 42.059 -0.162 0.000 1.287 259 L HN 0.039 nan 8.230 nan 0.000 0.435 260 V N 3.051 122.856 119.914 -0.181 0.000 2.448 260 V HA 0.508 4.628 4.120 0.000 0.000 0.295 260 V C -0.694 175.333 176.094 -0.111 0.000 1.025 260 V CA -0.491 61.715 62.300 -0.156 0.000 0.859 260 V CB 2.060 33.802 31.823 -0.135 0.000 0.988 260 V HN 0.447 nan 8.190 nan 0.000 0.431 261 L N 6.145 127.308 121.223 -0.100 0.000 2.409 261 L HA 0.770 5.110 4.340 0.000 0.000 0.272 261 L C -0.899 175.902 176.870 -0.115 0.000 0.980 261 L CA -0.148 54.638 54.840 -0.089 0.000 0.826 261 L CB 2.134 44.159 42.059 -0.057 0.000 1.268 261 L HN 0.424 nan 8.230 nan 0.000 0.407 262 V N 3.153 122.967 119.914 -0.167 0.000 2.495 262 V HA 0.715 4.835 4.120 0.000 0.000 0.298 262 V C -0.265 175.648 176.094 -0.302 0.000 1.031 262 V CA -0.249 61.876 62.300 -0.292 0.000 0.871 262 V CB 2.024 33.589 31.823 -0.430 0.000 0.988 262 V HN 0.862 nan 8.190 nan 0.000 0.432 263 T N 1.769 116.158 114.554 -0.274 0.000 2.890 263 T HA 0.672 5.022 4.350 0.000 0.000 0.295 263 T C -1.232 173.436 174.700 -0.053 0.000 0.993 263 T CA -0.595 61.403 62.100 -0.169 0.000 0.979 263 T CB 0.800 69.622 68.868 -0.076 0.000 0.967 263 T HN 0.276 nan 8.240 nan 0.000 0.441 264 Y N 2.465 122.617 120.300 -0.248 0.000 2.429 264 Y HA 0.799 5.349 4.550 0.000 0.000 0.342 264 Y C -0.721 175.077 175.900 -0.170 0.000 1.004 264 Y CA -2.388 55.516 58.100 -0.326 0.000 1.075 264 Y CB 1.944 39.937 38.460 -0.780 0.000 1.214 264 Y HN 0.819 nan 8.280 nan 0.000 0.455 265 F N 1.468 121.448 119.950 0.050 0.000 2.588 265 F HA 0.586 5.113 4.527 0.000 0.000 0.314 265 F C -0.913 174.994 175.800 0.178 0.000 1.134 265 F CA -0.421 57.654 58.000 0.125 0.000 0.961 265 F CB 1.976 41.021 39.000 0.076 0.000 1.239 265 F HN 0.397 nan 8.300 nan 0.000 0.448 266 T N 4.653 118.936 114.554 -0.451 0.000 2.883 266 T HA 0.577 4.927 4.350 0.000 0.000 0.301 266 T C -1.497 172.883 174.700 -0.534 0.000 1.158 266 T CA -0.350 61.532 62.100 -0.364 0.000 1.007 266 T CB 1.821 70.652 68.868 -0.062 0.000 1.186 266 T HN 0.747 nan 8.240 nan 0.000 0.499 267 Q N 1.817 121.454 119.800 -0.272 0.000 2.458 267 Q HA 0.403 4.743 4.340 0.000 0.000 0.282 267 Q C -1.900 174.120 176.000 0.034 0.000 1.106 267 Q CA -2.224 53.476 55.803 -0.173 0.000 0.814 267 Q CB 2.134 30.799 28.738 -0.121 0.000 1.425 267 Q HN 0.321 nan 8.270 nan 0.000 0.437 268 P HA -0.109 nan 4.420 nan 0.000 0.222 268 P C -0.623 176.796 177.300 0.197 0.000 1.153 268 P CA 1.033 64.196 63.100 0.104 0.000 0.798 268 P CB 0.398 32.129 31.700 0.051 0.000 0.796 269 Q N -0.549 119.308 119.800 0.094 0.000 2.257 269 Q HA 0.225 4.565 4.340 0.000 0.000 0.255 269 Q C 1.226 177.051 176.000 -0.291 0.000 0.920 269 Q CA -0.123 55.659 55.803 -0.035 0.000 0.927 269 Q CB 0.730 29.444 28.738 -0.041 0.000 1.229 269 Q HN 0.070 nan 8.270 nan 0.000 0.433 270 Q N 2.310 121.715 119.800 -0.659 0.000 2.152 270 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 270 Q C 0.075 175.745 176.000 -0.551 0.000 0.985 270 Q CA 1.371 56.450 55.803 -1.206 0.000 0.863 270 Q CB 0.282 28.500 28.738 -0.868 0.000 0.904 270 Q HN 0.559 nan 8.270 nan 0.000 0.422 271 N N 0.057 118.580 118.700 -0.296 0.000 2.320 271 N HA 0.205 4.945 4.740 0.000 0.000 0.237 271 N C -0.960 174.490 175.510 -0.099 0.000 1.129 271 N CA 0.348 53.300 53.050 -0.163 0.000 0.854 271 N CB 0.620 39.039 38.487 -0.114 0.000 1.083 271 N HN 0.209 nan 8.380 nan 0.000 0.504 272 A N 1.229 123.990 122.820 -0.099 0.000 2.483 272 A HA 0.053 4.373 4.320 0.000 0.000 0.238 272 A C 0.848 178.431 177.584 -0.001 0.000 1.070 272 A CA -0.297 51.722 52.037 -0.030 0.000 0.770 272 A CB 0.174 19.170 19.000 -0.007 0.000 1.008 272 A HN 0.465 nan 8.150 nan 0.000 0.497 273 E N 1.664 121.880 120.200 0.026 0.000 2.390 273 E HA 0.267 4.617 4.350 0.000 0.000 0.261 273 E C 0.074 176.715 176.600 0.070 0.000 1.076 273 E CA -0.039 56.384 56.400 0.038 0.000 0.905 273 E CB 0.513 30.237 29.700 0.040 0.000 0.984 273 E HN 0.450 nan 8.360 nan 0.000 0.427 274 S N 1.190 116.926 115.700 0.059 0.000 2.560 274 S HA 0.055 4.525 4.470 0.000 0.000 0.284 274 S C -0.086 174.571 174.600 0.095 0.000 1.327 274 S CA -0.466 57.781 58.200 0.078 0.000 1.055 274 S CB 0.181 63.408 63.200 0.045 0.000 0.868 274 S HN 0.459 nan 8.310 nan 0.000 0.506 275 R N 3.949 124.530 120.500 0.135 0.000 2.738 275 R HA 0.224 4.564 4.340 0.000 0.000 0.280 275 R C 0.892 177.194 176.300 0.003 0.000 1.456 275 R CA -0.242 55.904 56.100 0.077 0.000 1.612 275 R CB 0.057 30.433 30.300 0.126 0.000 1.286 275 R HN 0.711 nan 8.270 nan 0.000 0.660 276 R N 0.644 121.149 120.500 0.008 0.000 2.152 276 R HA -0.136 4.204 4.340 0.000 0.000 0.232 276 R C 1.379 177.646 176.300 -0.055 0.000 1.117 276 R CA 1.782 57.875 56.100 -0.012 0.000 0.981 276 R CB 0.105 30.406 30.300 0.001 0.000 0.870 276 R HN 0.429 nan 8.270 nan 0.000 0.451 277 D N 0.523 120.883 120.400 -0.065 0.000 2.182 277 D HA -0.131 4.509 4.640 0.000 0.000 0.201 277 D C 1.697 177.914 176.300 -0.139 0.000 0.986 277 D CA 1.018 54.967 54.000 -0.085 0.000 0.847 277 D CB -0.242 40.516 40.800 -0.070 0.000 0.942 277 D HN 0.089 nan 8.370 nan 0.000 0.467 278 V N 1.217 120.998 119.914 -0.221 0.000 2.427 278 V HA -0.201 3.919 4.120 0.000 0.000 0.248 278 V C 2.794 178.731 176.094 -0.263 0.000 1.051 278 V CA 1.030 63.122 62.300 -0.348 0.000 1.048 278 V CB -0.463 30.899 31.823 -0.767 0.000 0.666 278 V HN 0.222 nan 8.190 nan 0.000 0.456 279 L N 0.128 121.240 121.223 -0.187 0.000 2.056 279 L HA -0.105 4.235 4.340 0.000 0.000 0.207 279 L C 2.788 179.601 176.870 -0.094 0.000 1.078 279 L CA 1.517 56.291 54.840 -0.110 0.000 0.749 279 L CB -0.990 41.041 42.059 -0.047 0.000 0.901 279 L HN 0.345 nan 8.230 nan 0.000 0.433 280 A N -0.136 122.632 122.820 -0.088 0.000 1.908 280 A HA -0.205 4.115 4.320 0.000 0.000 0.218 280 A C 2.542 180.070 177.584 -0.093 0.000 1.181 280 A CA 2.216 54.206 52.037 -0.079 0.000 0.627 280 A CB -0.662 18.296 19.000 -0.070 0.000 0.818 280 A HN 0.373 nan 8.150 nan 0.000 0.445 281 S N -0.269 115.364 115.700 -0.110 0.000 2.368 281 S HA -0.034 4.436 4.470 0.000 0.000 0.225 281 S C 2.306 176.838 174.600 -0.115 0.000 1.030 281 S CA 1.177 59.309 58.200 -0.113 0.000 0.999 281 S CB -0.467 62.657 63.200 -0.127 0.000 0.844 281 S HN 0.805 nan 8.310 nan 0.000 0.459 282 A N 1.589 124.333 122.820 -0.127 0.000 1.902 282 A HA 0.092 4.412 4.320 0.000 0.000 0.217 282 A C 2.359 179.890 177.584 -0.089 0.000 1.181 282 A CA 1.728 53.693 52.037 -0.120 0.000 0.623 282 A CB -1.100 17.825 19.000 -0.126 0.000 0.818 282 A HN 0.517 nan 8.150 nan 0.000 0.443 283 A N -0.376 122.397 122.820 -0.078 0.000 1.933 283 A HA -0.159 4.161 4.320 0.000 0.000 0.218 283 A C 2.239 179.783 177.584 -0.067 0.000 1.175 283 A CA 1.735 53.737 52.037 -0.057 0.000 0.628 283 A CB -0.491 18.480 19.000 -0.049 0.000 0.814 283 A HN 0.575 nan 8.150 nan 0.000 0.444 284 R N -0.248 120.200 120.500 -0.087 0.000 2.081 284 R HA -0.089 4.251 4.340 0.000 0.000 0.235 284 R C 1.915 178.169 176.300 -0.077 0.000 1.131 284 R CA 1.746 57.788 56.100 -0.098 0.000 0.960 284 R CB -0.418 29.823 30.300 -0.099 0.000 0.856 284 R HN 0.527 nan 8.270 nan 0.000 0.436 285 I N 0.826 121.353 120.570 -0.072 0.000 2.163 285 I HA -0.321 3.849 4.170 0.000 0.000 0.243 285 I C 2.175 178.270 176.117 -0.037 0.000 1.085 285 I CA 1.005 62.269 61.300 -0.060 0.000 1.347 285 I CB -0.228 37.726 38.000 -0.077 0.000 1.044 285 I HN 0.238 nan 8.210 nan 0.000 0.408 286 I N 0.920 121.471 120.570 -0.031 0.000 2.163 286 I HA -0.291 3.879 4.170 0.000 0.000 0.243 286 I C 2.842 178.979 176.117 0.035 0.000 1.085 286 I CA 1.843 63.143 61.300 -0.000 0.000 1.347 286 I CB -1.492 36.509 38.000 0.001 0.000 1.044 286 I HN 0.209 nan 8.210 nan 0.000 0.408 287 A N 1.248 124.083 122.820 0.026 0.000 1.902 287 A HA -0.224 4.096 4.320 0.000 0.000 0.217 287 A C 2.202 179.814 177.584 0.047 0.000 1.181 287 A CA 1.844 53.916 52.037 0.059 0.000 0.623 287 A CB -0.741 18.178 19.000 -0.135 0.000 0.818 287 A HN 0.668 nan 8.150 nan 0.000 0.443 288 E N -0.812 119.383 120.200 -0.008 0.000 2.274 288 E HA 0.047 4.397 4.350 0.000 0.000 0.194 288 E C 1.549 178.157 176.600 0.015 0.000 0.996 288 E CA 0.816 57.213 56.400 -0.005 0.000 0.840 288 E CB -0.451 29.231 29.700 -0.030 0.000 0.772 288 E HN 0.394 nan 8.360 nan 0.000 0.491 289 G N 1.225 110.036 108.800 0.018 0.000 2.985 289 G HA2 0.157 4.117 3.960 0.000 0.000 0.209 289 G HA3 0.157 4.117 3.960 0.000 0.000 0.209 289 G C 0.652 175.571 174.900 0.031 0.000 1.165 289 G CA -0.321 44.790 45.100 0.018 0.000 0.776 289 G HN 0.040 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.255 121.223 0.054 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.874 54.840 0.057 0.000 0.813 290 L CB 0.000 42.117 42.059 0.097 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502