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 1dm3_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 I N 3.906 124.488 120.570 0.021 0.000 2.354 5 I HA 0.676 4.843 4.170 -0.005 0.000 0.292 5 I C -0.239 175.886 176.117 0.013 0.000 0.989 5 I CA -0.709 60.600 61.300 0.015 0.000 1.188 5 I CB 1.960 39.968 38.000 0.012 0.000 1.342 5 I HN 0.503 nan 8.210 nan 0.000 0.457 6 V N 4.239 124.158 119.914 0.007 0.000 3.096 6 V HA 0.619 4.736 4.120 -0.005 0.000 0.319 6 V C -0.201 175.889 176.094 -0.006 0.000 1.103 6 V CA -0.889 61.413 62.300 0.004 0.000 1.016 6 V CB 1.955 33.780 31.823 0.004 0.000 1.090 6 V HN 0.469 nan 8.190 nan 0.000 0.449 7 I N 2.217 122.779 120.570 -0.013 0.000 2.291 7 I HA 0.456 4.623 4.170 -0.005 0.000 0.290 7 I C 1.399 177.499 176.117 -0.029 0.000 1.050 7 I CA -0.081 61.205 61.300 -0.023 0.000 1.245 7 I CB 1.392 39.372 38.000 -0.033 0.000 1.405 7 I HN 0.896 nan 8.210 nan 0.000 0.478 8 A N 4.820 127.630 122.820 -0.017 0.000 1.930 8 A HA 0.018 4.335 4.320 -0.005 0.000 0.217 8 A C 0.960 178.535 177.584 -0.016 0.000 1.175 8 A CA 1.391 53.420 52.037 -0.013 0.000 0.627 8 A CB -0.106 18.894 19.000 -0.001 0.000 0.815 8 A HN 0.712 nan 8.150 nan 0.000 0.443 9 S N -3.850 111.846 115.700 -0.007 0.000 2.611 9 S HA 0.742 5.209 4.470 -0.005 0.000 0.268 9 S C -0.742 173.889 174.600 0.051 0.000 1.156 9 S CA -0.190 58.023 58.200 0.023 0.000 0.817 9 S CB 1.058 64.296 63.200 0.065 0.000 1.122 9 S HN 1.710 nan 8.310 nan 0.000 0.466 10 A N 0.055 122.965 122.820 0.151 0.000 2.609 10 A HA 1.045 5.362 4.320 -0.005 0.000 0.291 10 A C -0.769 177.002 177.584 0.311 0.000 1.096 10 A CA -0.478 51.682 52.037 0.204 0.000 0.684 10 A CB 0.977 20.095 19.000 0.197 0.000 1.282 10 A HN 2.374 nan 8.150 nan 0.000 0.412 11 A N 0.421 123.353 122.820 0.186 0.000 2.606 11 A HA 0.930 5.247 4.320 -0.005 0.000 0.293 11 A C -0.670 176.951 177.584 0.062 0.000 1.082 11 A CA -0.291 51.810 52.037 0.106 0.000 0.685 11 A CB 1.341 20.378 19.000 0.061 0.000 1.284 11 A HN 1.800 nan 8.150 nan 0.000 0.408 12 R N -0.496 120.016 120.500 0.021 0.000 2.774 12 R HA 0.790 5.127 4.340 -0.005 0.000 0.272 12 R C -0.395 175.913 176.300 0.012 0.000 1.000 12 R CA -0.154 55.954 56.100 0.014 0.000 0.906 12 R CB 1.191 31.500 30.300 0.016 0.000 1.227 12 R HN 0.824 nan 8.270 nan 0.000 0.468 13 T N -0.820 113.739 114.554 0.009 0.000 2.849 13 T HA 0.563 4.910 4.350 -0.005 0.000 0.284 13 T C 0.815 175.566 174.700 0.085 0.000 1.004 13 T CA -0.418 61.713 62.100 0.051 0.000 1.021 13 T CB 1.092 69.940 68.868 -0.033 0.000 1.013 13 T HN 0.777 nan 8.240 nan 0.000 0.527 14 A N 1.241 124.154 122.820 0.154 0.000 2.507 14 A HA 0.451 4.768 4.320 -0.005 0.000 0.235 14 A C 0.370 178.050 177.584 0.161 0.000 1.070 14 A CA -0.603 51.498 52.037 0.107 0.000 0.768 14 A CB -0.243 18.820 19.000 0.105 0.000 1.011 14 A HN 0.841 nan 8.150 nan 0.000 0.502 15 V N 2.211 122.152 119.914 0.046 0.000 2.432 15 V HA 0.475 4.592 4.120 -0.005 0.000 0.271 15 V C 1.163 177.255 176.094 -0.004 0.000 1.046 15 V CA 0.270 62.601 62.300 0.051 0.000 0.945 15 V CB 0.812 32.637 31.823 0.002 0.000 0.992 15 V HN 1.111 nan 8.190 nan 0.000 0.471 16 G N 3.485 112.282 108.800 -0.005 0.000 2.476 16 G HA2 0.450 4.407 3.960 -0.005 0.000 0.286 16 G HA3 0.450 4.407 3.960 -0.005 0.000 0.286 16 G C 0.008 174.856 174.900 -0.087 0.000 1.177 16 G CA -0.349 44.626 45.100 -0.208 0.000 0.870 16 G HN 0.655 nan 8.290 nan 0.000 0.528 17 S N -0.333 115.324 115.700 -0.072 0.000 2.593 17 S HA 0.245 4.712 4.470 -0.005 0.000 0.269 17 S C -0.147 174.475 174.600 0.036 0.000 1.334 17 S CA -0.377 57.817 58.200 -0.010 0.000 1.015 17 S CB 0.773 64.028 63.200 0.091 0.000 0.912 17 S HN 0.423 nan 8.310 nan 0.000 0.541 18 F N 3.276 123.157 119.950 -0.114 0.000 2.578 18 F HA 0.079 4.603 4.527 -0.005 0.000 0.381 18 F C 1.038 176.817 175.800 -0.035 0.000 1.069 18 F CA -0.430 57.526 58.000 -0.074 0.000 1.231 18 F CB -0.638 38.321 39.000 -0.069 0.000 1.086 18 F HN 0.614 nan 8.300 nan 0.000 0.564 19 N N 2.825 121.285 118.700 -0.400 0.000 2.721 19 N HA -0.203 4.534 4.740 -0.005 0.000 0.249 19 N C 0.361 175.778 175.510 -0.155 0.000 1.072 19 N CA 0.920 53.763 53.050 -0.346 0.000 0.710 19 N CB -1.308 36.898 38.487 -0.469 0.000 0.993 19 N HN 0.831 nan 8.380 nan 0.000 0.547 20 G N -0.203 108.536 108.800 -0.102 0.000 3.022 20 G HA2 0.562 4.519 3.960 -0.005 0.000 0.157 20 G HA3 0.562 4.519 3.960 -0.005 0.000 0.157 20 G C 1.092 175.918 174.900 -0.124 0.000 1.468 20 G CA 0.389 45.431 45.100 -0.096 0.000 1.058 20 G HN 0.274 nan 8.290 nan 0.000 0.581 21 A N -1.044 121.633 122.820 -0.237 0.000 2.070 21 A HA 0.177 4.494 4.320 -0.005 0.000 0.220 21 A C 1.236 178.739 177.584 -0.135 0.000 1.159 21 A CA 1.171 53.038 52.037 -0.284 0.000 0.656 21 A CB -0.369 18.327 19.000 -0.507 0.000 0.800 21 A HN 0.321 nan 8.150 nan 0.000 0.453 22 F N -1.239 118.684 119.950 -0.046 0.000 2.791 22 F HA 0.496 5.020 4.527 -0.005 0.000 0.308 22 F C 1.880 177.632 175.800 -0.080 0.000 1.138 22 F CA -0.958 56.993 58.000 -0.081 0.000 1.294 22 F CB -0.927 37.975 39.000 -0.163 0.000 0.975 22 F HN 0.192 nan 8.300 nan 0.000 0.512 23 A N 0.555 123.404 122.820 0.050 0.000 1.940 23 A HA -0.244 4.073 4.320 -0.005 0.000 0.221 23 A C 1.719 179.296 177.584 -0.011 0.000 1.190 23 A CA 2.088 54.109 52.037 -0.026 0.000 0.647 23 A CB -0.393 18.573 19.000 -0.057 0.000 0.821 23 A HN 0.382 nan 8.150 nan 0.000 0.457 24 N N -0.468 118.247 118.700 0.024 0.000 2.480 24 N HA 0.119 4.856 4.740 -0.005 0.000 0.281 24 N C -1.115 174.408 175.510 0.023 0.000 1.381 24 N CA 0.108 53.168 53.050 0.017 0.000 0.903 24 N CB 0.888 39.385 38.487 0.016 0.000 1.274 24 N HN 0.225 nan 8.380 nan 0.000 0.505 25 T N 2.226 116.788 114.554 0.013 0.000 2.770 25 T HA 0.345 4.692 4.350 -0.005 0.000 0.297 25 T C -2.526 172.099 174.700 -0.125 0.000 0.997 25 T CA -1.335 60.733 62.100 -0.053 0.000 0.949 25 T CB 2.053 70.844 68.868 -0.128 0.000 0.941 25 T HN -0.027 nan 8.240 nan 0.000 0.457 26 P HA 0.146 nan 4.420 nan 0.000 0.266 26 P C 0.702 177.879 177.300 -0.205 0.000 1.195 26 P CA -0.155 62.871 63.100 -0.123 0.000 0.768 26 P CB 0.496 32.127 31.700 -0.115 0.000 0.838 27 A N 3.721 126.471 122.820 -0.117 0.000 1.948 27 A HA -0.262 4.056 4.320 -0.005 0.000 0.220 27 A C 1.977 179.475 177.584 -0.142 0.000 1.177 27 A CA 1.937 53.889 52.037 -0.142 0.000 0.636 27 A CB -1.661 17.304 19.000 -0.058 0.000 0.815 27 A HN 0.810 nan 8.150 nan 0.000 0.449 28 H N -0.789 118.235 119.070 -0.077 0.000 2.421 28 H HA -0.046 4.507 4.556 -0.005 0.000 0.298 28 H C 1.503 176.807 175.328 -0.039 0.000 1.087 28 H CA 1.489 57.505 56.048 -0.052 0.000 1.330 28 H CB -0.428 29.317 29.762 -0.028 0.000 1.388 28 H HN 0.644 nan 8.280 nan 0.000 0.526 29 E N 0.842 120.690 120.200 -0.586 0.000 2.150 29 E HA -0.040 4.307 4.350 -0.005 0.000 0.193 29 E C 2.577 179.146 176.600 -0.052 0.000 0.985 29 E CA 0.887 57.133 56.400 -0.255 0.000 0.814 29 E CB 0.139 29.736 29.700 -0.173 0.000 0.752 29 E HN 0.459 nan 8.360 nan 0.000 0.466 30 L N 0.008 121.037 121.223 -0.324 0.000 2.109 30 L HA -0.029 4.308 4.340 -0.005 0.000 0.207 30 L C 2.578 179.348 176.870 -0.167 0.000 1.086 30 L CA 1.083 55.647 54.840 -0.461 0.000 0.760 30 L CB -0.607 41.014 42.059 -0.729 0.000 0.910 30 L HN 0.189 nan 8.230 nan 0.000 0.437 31 G N -0.111 108.618 108.800 -0.118 0.000 2.402 31 G HA2 -0.213 3.745 3.960 -0.005 0.000 0.216 31 G HA3 -0.213 3.745 3.960 -0.005 0.000 0.216 31 G C 1.803 176.700 174.900 -0.005 0.000 1.162 31 G CA 0.772 45.841 45.100 -0.051 0.000 0.777 31 G HN 0.434 nan 8.290 nan 0.000 0.539 32 A N 0.227 123.062 122.820 0.025 0.000 1.933 32 A HA -0.014 4.303 4.320 -0.005 0.000 0.218 32 A C 2.502 180.111 177.584 0.041 0.000 1.175 32 A CA 2.401 54.463 52.037 0.043 0.000 0.628 32 A CB -0.842 18.198 19.000 0.066 0.000 0.814 32 A HN 0.291 nan 8.150 nan 0.000 0.444 33 T N -0.545 114.052 114.554 0.072 0.000 2.821 33 T HA -0.079 4.268 4.350 -0.005 0.000 0.267 33 T C 1.847 176.577 174.700 0.050 0.000 1.046 33 T CA 1.461 63.607 62.100 0.076 0.000 1.139 33 T CB -0.274 68.709 68.868 0.192 0.000 0.871 33 T HN 0.166 nan 8.240 nan 0.000 0.454 34 V N 1.375 121.309 119.914 0.033 0.000 2.427 34 V HA -0.090 4.027 4.120 -0.005 0.000 0.248 34 V C 2.346 178.450 176.094 0.017 0.000 1.051 34 V CA 1.241 63.553 62.300 0.020 0.000 1.048 34 V CB -0.556 31.267 31.823 -0.001 0.000 0.666 34 V HN 0.494 nan 8.190 nan 0.000 0.456 35 I N -0.110 120.466 120.570 0.010 0.000 2.163 35 I HA -0.239 3.928 4.170 -0.005 0.000 0.243 35 I C 2.580 178.706 176.117 0.014 0.000 1.085 35 I CA 1.667 62.971 61.300 0.007 0.000 1.347 35 I CB -0.435 37.567 38.000 0.003 0.000 1.044 35 I HN 0.252 nan 8.210 nan 0.000 0.408 36 S N 0.522 116.232 115.700 0.016 0.000 2.382 36 S HA -0.126 4.341 4.470 -0.005 0.000 0.228 36 S C 2.193 176.804 174.600 0.019 0.000 1.027 36 S CA 1.283 59.492 58.200 0.015 0.000 0.991 36 S CB -0.240 62.967 63.200 0.011 0.000 0.823 36 S HN 0.544 nan 8.310 nan 0.000 0.469 37 A N 1.301 124.136 122.820 0.024 0.000 1.930 37 A HA -0.037 4.280 4.320 -0.005 0.000 0.217 37 A C 2.405 180.014 177.584 0.042 0.000 1.175 37 A CA 1.545 53.601 52.037 0.031 0.000 0.627 37 A CB -0.942 18.078 19.000 0.034 0.000 0.815 37 A HN 0.533 nan 8.150 nan 0.000 0.443 38 V N -2.601 117.338 119.914 0.042 0.000 2.515 38 V HA -0.153 3.964 4.120 -0.005 0.000 0.250 38 V C 2.139 178.255 176.094 0.037 0.000 1.058 38 V CA 1.727 64.057 62.300 0.049 0.000 1.064 38 V CB -0.877 30.970 31.823 0.041 0.000 0.675 38 V HN 0.250 nan 8.190 nan 0.000 0.461 39 L N 0.744 121.983 121.223 0.027 0.000 2.005 39 L HA -0.023 4.314 4.340 -0.005 0.000 0.207 39 L C 2.731 179.615 176.870 0.023 0.000 1.072 39 L CA 2.139 56.992 54.840 0.020 0.000 0.744 39 L CB -1.365 40.703 42.059 0.015 0.000 0.895 39 L HN 0.419 nan 8.230 nan 0.000 0.433 40 E N -0.860 119.354 120.200 0.024 0.000 2.070 40 E HA -0.259 4.089 4.350 -0.005 0.000 0.197 40 E C 2.287 178.907 176.600 0.032 0.000 1.004 40 E CA 1.473 57.888 56.400 0.024 0.000 0.805 40 E CB -0.078 29.635 29.700 0.021 0.000 0.744 40 E HN 0.376 nan 8.360 nan 0.000 0.451 41 R N -0.147 120.381 120.500 0.045 0.000 2.115 41 R HA -0.034 4.303 4.340 -0.005 0.000 0.230 41 R C 2.059 178.390 176.300 0.052 0.000 1.111 41 R CA 1.076 57.214 56.100 0.062 0.000 0.976 41 R CB -0.056 30.303 30.300 0.099 0.000 0.870 41 R HN 0.080 nan 8.270 nan 0.000 0.445 42 A N -0.195 122.650 122.820 0.041 0.000 2.218 42 A HA 0.238 4.555 4.320 -0.005 0.000 0.209 42 A C 1.363 178.960 177.584 0.022 0.000 1.168 42 A CA 0.658 52.712 52.037 0.029 0.000 0.804 42 A CB 0.066 19.080 19.000 0.024 0.000 0.834 42 A HN 0.413 nan 8.150 nan 0.000 0.482 43 G N -1.211 107.602 108.800 0.022 0.000 2.147 43 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.244 43 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.244 43 G C 0.054 174.963 174.900 0.014 0.000 1.005 43 G CA 0.235 45.345 45.100 0.017 0.000 0.713 43 G HN 0.780 nan 8.290 nan 0.000 0.515 44 V N 0.504 120.426 119.914 0.015 0.000 2.472 44 V HA 0.797 4.914 4.120 -0.005 0.000 0.290 44 V C 0.818 176.919 176.094 0.011 0.000 1.037 44 V CA -0.202 62.105 62.300 0.012 0.000 0.908 44 V CB 1.625 33.455 31.823 0.011 0.000 0.985 44 V HN 1.036 nan 8.190 nan 0.000 0.454 45 A N 3.417 126.243 122.820 0.009 0.000 2.293 45 A HA 0.740 5.057 4.320 -0.005 0.000 0.302 45 A C 1.333 178.922 177.584 0.008 0.000 1.119 45 A CA 0.193 52.235 52.037 0.009 0.000 0.823 45 A CB 1.017 20.021 19.000 0.008 0.000 1.097 45 A HN 1.238 nan 8.150 nan 0.000 0.491 46 A N 1.591 124.416 122.820 0.008 0.000 1.940 46 A HA 0.066 4.383 4.320 -0.005 0.000 0.219 46 A C 2.074 179.663 177.584 0.008 0.000 1.176 46 A CA 2.106 54.148 52.037 0.008 0.000 0.631 46 A CB -1.139 17.866 19.000 0.008 0.000 0.814 46 A HN 1.534 nan 8.150 nan 0.000 0.446 47 G N -0.589 108.215 108.800 0.007 0.000 2.586 47 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.215 47 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.215 47 G C 1.134 176.039 174.900 0.008 0.000 1.128 47 G CA 0.876 45.980 45.100 0.008 0.000 0.774 47 G HN 0.729 nan 8.290 nan 0.000 0.543 48 E N -0.525 119.680 120.200 0.008 0.000 2.472 48 E HA 0.136 4.483 4.350 -0.005 0.000 0.196 48 E C 0.144 176.749 176.600 0.009 0.000 1.033 48 E CA -0.378 56.028 56.400 0.009 0.000 0.886 48 E CB 0.849 30.554 29.700 0.008 0.000 0.944 48 E HN 0.191 nan 8.360 nan 0.000 0.492 49 V N 2.303 122.222 119.914 0.008 0.000 2.555 49 V HA -0.013 4.104 4.120 -0.005 0.000 0.286 49 V C 0.777 176.878 176.094 0.013 0.000 1.044 49 V CA 0.292 62.596 62.300 0.008 0.000 1.026 49 V CB 1.117 32.942 31.823 0.004 0.000 0.981 49 V HN 0.189 nan 8.190 nan 0.000 0.480 50 N N 2.708 121.418 118.700 0.016 0.000 2.336 50 N HA 0.093 4.830 4.740 -0.005 0.000 0.177 50 N C 0.322 175.854 175.510 0.037 0.000 1.018 50 N CA 0.350 53.415 53.050 0.026 0.000 0.878 50 N CB 0.517 39.021 38.487 0.028 0.000 0.997 50 N HN 0.798 nan 8.380 nan 0.000 0.433 51 E N -0.047 120.173 120.200 0.032 0.000 2.363 51 E HA 0.294 4.642 4.350 -0.005 0.000 0.281 51 E C -1.918 174.672 176.600 -0.017 0.000 0.953 51 E CA -0.447 55.979 56.400 0.042 0.000 0.778 51 E CB 1.983 31.747 29.700 0.108 0.000 1.220 51 E HN -0.261 nan 8.360 nan 0.000 0.431 52 V N 5.271 125.157 119.914 -0.046 0.000 2.384 52 V HA 0.461 4.578 4.120 -0.005 0.000 0.287 52 V C -0.219 175.705 176.094 -0.284 0.000 1.020 52 V CA -0.467 61.761 62.300 -0.119 0.000 0.850 52 V CB 1.221 33.000 31.823 -0.074 0.000 0.987 52 V HN 0.555 nan 8.190 nan 0.000 0.436 53 I N 6.623 126.956 120.570 -0.395 0.000 2.382 53 I HA 0.460 4.627 4.170 -0.005 0.000 0.285 53 I C -0.806 175.026 176.117 -0.475 0.000 1.007 53 I CA -0.262 60.603 61.300 -0.725 0.000 1.142 53 I CB 1.358 38.829 38.000 -0.882 0.000 1.289 53 I HN 0.350 nan 8.210 nan 0.000 0.453 54 L N 5.943 126.931 121.223 -0.391 0.000 2.342 54 L HA 0.534 4.871 4.340 -0.005 0.000 0.276 54 L C 0.697 177.459 176.870 -0.180 0.000 0.997 54 L CA -0.627 54.078 54.840 -0.225 0.000 0.838 54 L CB 1.813 43.790 42.059 -0.137 0.000 1.224 54 L HN 0.622 nan 8.230 nan 0.000 0.416 55 G N 2.254 110.961 108.800 -0.155 0.000 2.432 55 G HA2 0.328 4.285 3.960 -0.005 0.000 0.239 55 G HA3 0.328 4.285 3.960 -0.005 0.000 0.239 55 G C -0.642 174.218 174.900 -0.066 0.000 1.291 55 G CA 0.096 45.139 45.100 -0.096 0.000 0.863 55 G HN 0.659 nan 8.290 nan 0.000 0.560 56 Q N 1.350 121.126 119.800 -0.041 0.000 2.443 56 Q HA 0.206 4.543 4.340 -0.005 0.000 0.241 56 Q C -0.474 175.514 176.000 -0.020 0.000 0.880 56 Q CA -0.707 55.076 55.803 -0.033 0.000 0.974 56 Q CB 1.514 30.236 28.738 -0.027 0.000 1.482 56 Q HN 0.302 nan 8.270 nan 0.000 0.448 57 V N 3.992 123.888 119.914 -0.030 0.000 2.878 57 V HA 0.092 4.210 4.120 -0.005 0.000 0.250 57 V C 0.611 176.692 176.094 -0.022 0.000 1.075 57 V CA 0.792 63.077 62.300 -0.026 0.000 1.096 57 V CB 0.185 31.982 31.823 -0.043 0.000 0.724 57 V HN 0.665 nan 8.190 nan 0.000 0.467 58 L N 2.371 123.580 121.223 -0.024 0.000 2.495 58 L HA 0.345 4.682 4.340 -0.005 0.000 0.248 58 L C -1.866 175.002 176.870 -0.003 0.000 1.229 58 L CA -0.729 54.102 54.840 -0.015 0.000 0.942 58 L CB 1.486 43.533 42.059 -0.019 0.000 1.242 58 L HN 0.118 nan 8.230 nan 0.000 0.484 59 P HA 0.082 nan 4.420 nan 0.000 0.261 59 P C 0.644 177.954 177.300 0.017 0.000 1.268 59 P CA 0.033 63.140 63.100 0.012 0.000 0.833 59 P CB 0.592 32.299 31.700 0.013 0.000 1.231 60 A N 0.894 123.722 122.820 0.013 0.000 2.580 60 A HA 0.343 4.660 4.320 -0.005 0.000 0.244 60 A C 1.604 179.203 177.584 0.025 0.000 1.045 60 A CA 1.020 53.067 52.037 0.017 0.000 0.761 60 A CB -1.280 17.729 19.000 0.015 0.000 0.962 60 A HN 0.400 nan 8.150 nan 0.000 0.512 61 G N 1.514 110.330 108.800 0.027 0.000 2.184 61 G HA2 -0.315 3.643 3.960 -0.005 0.000 0.264 61 G HA3 -0.315 3.643 3.960 -0.005 0.000 0.264 61 G C 0.738 175.658 174.900 0.033 0.000 0.975 61 G CA 0.909 46.027 45.100 0.031 0.000 0.642 61 G HN 0.979 nan 8.290 nan 0.000 0.536 62 E N 0.328 120.549 120.200 0.034 0.000 2.435 62 E HA 0.407 4.754 4.350 -0.005 0.000 0.195 62 E C 1.396 178.006 176.600 0.018 0.000 1.029 62 E CA 1.114 57.542 56.400 0.048 0.000 0.865 62 E CB -0.131 29.609 29.700 0.066 0.000 0.833 62 E HN 1.772 nan 8.360 nan 0.000 0.510 63 G N 0.699 109.502 108.800 0.004 0.000 2.661 63 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.685 63 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.685 63 G C -0.946 173.939 174.900 -0.026 0.000 1.298 63 G CA -0.520 44.571 45.100 -0.014 0.000 0.855 63 G HN 0.234 nan 8.290 nan 0.000 0.560 64 Q N 0.255 120.039 119.800 -0.028 0.000 2.436 64 Q HA 0.062 4.399 4.340 -0.005 0.000 0.326 64 Q C 1.105 177.087 176.000 -0.030 0.000 1.079 64 Q CA 0.973 56.763 55.803 -0.022 0.000 1.049 64 Q CB 0.081 28.807 28.738 -0.020 0.000 1.047 64 Q HN 0.939 nan 8.270 nan 0.000 0.386 65 N N 3.974 122.670 118.700 -0.007 0.000 2.724 65 N HA -0.186 4.551 4.740 -0.005 0.000 0.293 65 N C -2.305 173.188 175.510 -0.028 0.000 1.090 65 N CA 0.029 53.080 53.050 0.002 0.000 0.793 65 N CB -0.023 38.478 38.487 0.023 0.000 0.958 65 N HN 0.405 nan 8.380 nan 0.000 0.575 66 P HA -0.204 nan 4.420 nan 0.000 0.217 66 P C 1.156 178.442 177.300 -0.023 0.000 1.151 66 P CA 2.290 65.361 63.100 -0.049 0.000 0.849 66 P CB -0.050 31.659 31.700 0.015 0.000 0.787 67 A N -0.349 122.464 122.820 -0.013 0.000 1.917 67 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 67 A C 2.397 179.970 177.584 -0.018 0.000 1.182 67 A CA 2.285 54.307 52.037 -0.026 0.000 0.633 67 A CB -1.120 17.852 19.000 -0.047 0.000 0.819 67 A HN 0.047 nan 8.150 nan 0.000 0.448 68 R N -0.086 120.407 120.500 -0.012 0.000 2.075 68 R HA -0.088 4.249 4.340 -0.005 0.000 0.232 68 R C 2.258 178.536 176.300 -0.037 0.000 1.126 68 R CA 1.968 58.061 56.100 -0.011 0.000 0.963 68 R CB -0.583 29.716 30.300 -0.003 0.000 0.858 68 R HN 0.706 nan 8.270 nan 0.000 0.435 69 Q N -0.443 119.300 119.800 -0.095 0.000 2.061 69 Q HA -0.127 4.211 4.340 -0.005 0.000 0.204 69 Q C 2.143 178.126 176.000 -0.028 0.000 0.984 69 Q CA 1.796 57.490 55.803 -0.181 0.000 0.846 69 Q CB -0.293 28.093 28.738 -0.588 0.000 0.902 69 Q HN 0.463 nan 8.270 nan 0.000 0.421 70 A N 1.207 124.057 122.820 0.049 0.000 1.933 70 A HA -0.112 4.205 4.320 -0.005 0.000 0.218 70 A C 2.317 179.932 177.584 0.051 0.000 1.175 70 A CA 1.602 53.703 52.037 0.107 0.000 0.628 70 A CB -0.747 18.294 19.000 0.067 0.000 0.814 70 A HN 0.401 nan 8.150 nan 0.000 0.444 71 A N -0.657 122.174 122.820 0.019 0.000 1.873 71 A HA -0.102 4.215 4.320 -0.005 0.000 0.215 71 A C 2.213 179.806 177.584 0.014 0.000 1.186 71 A CA 1.899 53.941 52.037 0.009 0.000 0.616 71 A CB -0.498 18.502 19.000 -0.000 0.000 0.823 71 A HN 0.429 nan 8.150 nan 0.000 0.442 72 M N -0.611 118.996 119.600 0.012 0.000 2.117 72 M HA -0.137 4.340 4.480 -0.005 0.000 0.262 72 M C 2.123 178.437 176.300 0.024 0.000 1.065 72 M CA 2.022 57.329 55.300 0.012 0.000 1.114 72 M CB -1.005 31.595 32.600 -0.000 0.000 1.361 72 M HN 0.441 nan 8.290 nan 0.000 0.408 73 K N 1.108 121.534 120.400 0.044 0.000 2.057 73 K HA -0.036 4.281 4.320 -0.005 0.000 0.207 73 K C 1.754 178.377 176.600 0.039 0.000 1.049 73 K CA 1.847 58.170 56.287 0.059 0.000 0.931 73 K CB -0.558 32.013 32.500 0.118 0.000 0.714 73 K HN 0.238 nan 8.250 nan 0.000 0.440 74 A N -0.671 122.169 122.820 0.034 0.000 2.216 74 A HA 0.194 4.511 4.320 -0.005 0.000 0.214 74 A C 1.513 179.106 177.584 0.014 0.000 1.160 74 A CA 1.144 53.193 52.037 0.021 0.000 0.725 74 A CB -0.770 18.242 19.000 0.020 0.000 0.784 74 A HN 0.639 nan 8.150 nan 0.000 0.472 75 G N -1.915 106.894 108.800 0.014 0.000 2.157 75 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.248 75 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.248 75 G C 0.218 175.124 174.900 0.009 0.000 0.979 75 G CA 0.051 45.157 45.100 0.011 0.000 0.650 75 G HN 0.773 nan 8.290 nan 0.000 0.529 76 V N 3.391 123.310 119.914 0.010 0.000 2.617 76 V HA 0.258 4.375 4.120 -0.005 0.000 0.304 76 V C -0.590 175.510 176.094 0.009 0.000 1.040 76 V CA -0.356 61.949 62.300 0.009 0.000 1.149 76 V CB 0.761 32.589 31.823 0.007 0.000 0.914 76 V HN 0.340 nan 8.190 nan 0.000 0.487 77 P HA -0.013 nan 4.420 nan 0.000 0.268 77 P C 0.460 177.767 177.300 0.011 0.000 1.208 77 P CA -0.128 62.977 63.100 0.009 0.000 0.777 77 P CB 0.450 32.156 31.700 0.009 0.000 0.875 78 Q N 0.810 120.615 119.800 0.009 0.000 2.291 78 Q HA -0.185 4.152 4.340 -0.005 0.000 0.205 78 Q C 0.912 176.918 176.000 0.012 0.000 0.970 78 Q CA 1.534 57.342 55.803 0.009 0.000 0.876 78 Q CB -0.402 28.340 28.738 0.007 0.000 0.935 78 Q HN 0.371 nan 8.270 nan 0.000 0.455 79 E N 1.330 121.537 120.200 0.012 0.000 2.274 79 E HA 0.078 4.426 4.350 -0.005 0.000 0.194 79 E C 0.553 177.164 176.600 0.018 0.000 0.996 79 E CA 0.797 57.205 56.400 0.013 0.000 0.840 79 E CB 0.055 29.762 29.700 0.011 0.000 0.772 79 E HN 0.537 nan 8.360 nan 0.000 0.491 80 A N 0.465 123.297 122.820 0.021 0.000 2.250 80 A HA 0.539 4.857 4.320 -0.005 0.000 0.283 80 A C 0.594 178.201 177.584 0.039 0.000 1.206 80 A CA -0.029 52.025 52.037 0.028 0.000 0.840 80 A CB 0.290 19.304 19.000 0.024 0.000 1.220 80 A HN 0.180 nan 8.150 nan 0.000 0.505 81 T N -3.404 111.186 114.554 0.059 0.000 2.858 81 T HA 0.846 5.193 4.350 -0.005 0.000 0.285 81 T C -0.481 174.287 174.700 0.113 0.000 1.052 81 T CA -0.156 61.997 62.100 0.089 0.000 1.009 81 T CB 1.624 70.562 68.868 0.117 0.000 1.241 81 T HN 2.190 nan 8.240 nan 0.000 0.542 82 A N 0.549 123.471 122.820 0.170 0.000 2.599 82 A HA 0.738 5.055 4.320 -0.005 0.000 0.294 82 A C -1.965 175.789 177.584 0.284 0.000 1.055 82 A CA -1.082 51.035 52.037 0.135 0.000 0.683 82 A CB 1.234 20.260 19.000 0.044 0.000 1.278 82 A HN 1.310 nan 8.150 nan 0.000 0.412 83 W N 0.707 121.996 121.300 -0.019 0.000 3.146 83 W HA 0.707 5.366 4.660 -0.001 0.000 0.319 83 W C -0.411 176.096 176.519 -0.020 0.000 1.258 83 W CA -0.721 56.612 57.345 -0.020 0.000 1.189 83 W CB 0.952 30.400 29.460 -0.020 0.000 1.412 83 W HN 1.367 nan 8.180 nan 0.000 0.567 84 G N 1.429 110.363 108.800 0.222 0.000 2.417 84 G HA2 0.777 4.734 3.960 -0.005 0.000 0.334 84 G HA3 0.777 4.734 3.960 -0.005 0.000 0.334 84 G C -1.092 173.926 174.900 0.198 0.000 1.150 84 G CA -0.933 44.209 45.100 0.070 0.000 0.923 84 G HN 0.593 nan 8.290 nan 0.000 0.485 85 M N -0.264 119.374 119.600 0.062 0.000 2.664 85 M HA 0.701 5.178 4.480 -0.005 0.000 0.279 85 M C -1.285 175.050 176.300 0.057 0.000 1.275 85 M CA -1.325 54.061 55.300 0.143 0.000 0.829 85 M CB 2.215 34.963 32.600 0.246 0.000 1.727 85 M HN 0.331 nan 8.290 nan 0.000 0.459 86 N N 0.502 119.244 118.700 0.069 0.000 2.594 86 N HA 0.292 5.029 4.740 -0.005 0.000 0.280 86 N C -1.859 173.681 175.510 0.050 0.000 1.156 86 N CA -0.082 52.993 53.050 0.042 0.000 0.831 86 N CB 1.510 40.018 38.487 0.035 0.000 1.379 86 N HN 0.924 nan 8.380 nan 0.000 0.536 87 Q N 5.034 124.862 119.800 0.046 0.000 2.211 87 Q HA 0.385 4.722 4.340 -0.005 0.000 0.301 87 Q C -0.278 175.755 176.000 0.054 0.000 0.884 87 Q CA -0.355 55.485 55.803 0.060 0.000 1.115 87 Q CB -0.024 28.758 28.738 0.072 0.000 1.217 87 Q HN 0.740 nan 8.270 nan 0.000 0.451 91 S N 0.857 116.574 115.700 0.028 0.000 2.372 91 S HA -0.121 4.346 4.470 -0.005 0.000 0.227 91 S C 2.486 177.066 174.600 -0.033 0.000 1.044 91 S CA 2.079 60.277 58.200 -0.003 0.000 1.050 91 S CB -0.498 62.694 63.200 -0.014 0.000 0.901 91 S HN 0.714 nan 8.310 nan 0.000 0.447 92 G N 0.797 109.585 108.800 -0.021 0.000 2.432 92 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.219 92 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.219 92 G C 1.373 176.251 174.900 -0.037 0.000 1.135 92 G CA 0.752 45.831 45.100 -0.036 0.000 0.767 92 G HN 0.405 nan 8.290 nan 0.000 0.550 93 L N 0.164 121.381 121.223 -0.010 0.000 2.127 93 L HA 0.303 4.640 4.340 -0.005 0.000 0.203 93 L C 2.650 179.488 176.870 -0.053 0.000 1.080 93 L CA 1.392 56.227 54.840 -0.007 0.000 0.768 93 L CB -0.385 41.698 42.059 0.040 0.000 0.924 93 L HN 0.158 nan 8.230 nan 0.000 0.444 94 R N 0.189 120.654 120.500 -0.058 0.000 2.120 94 R HA -0.030 4.307 4.340 -0.005 0.000 0.234 94 R C 2.087 178.263 176.300 -0.205 0.000 1.123 94 R CA 1.510 57.528 56.100 -0.136 0.000 0.975 94 R CB -0.749 29.517 30.300 -0.058 0.000 0.866 94 R HN 0.440 nan 8.270 nan 0.000 0.446 95 A N -0.245 122.474 122.820 -0.168 0.000 1.902 95 A HA -0.097 4.220 4.320 -0.005 0.000 0.217 95 A C 2.262 179.712 177.584 -0.223 0.000 1.181 95 A CA 1.736 53.635 52.037 -0.230 0.000 0.623 95 A CB -0.678 18.179 19.000 -0.239 0.000 0.818 95 A HN 0.178 nan 8.150 nan 0.000 0.443 96 V N -0.069 119.739 119.914 -0.176 0.000 2.343 96 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 96 V C 3.057 179.026 176.094 -0.208 0.000 1.051 96 V CA 1.960 64.169 62.300 -0.152 0.000 1.036 96 V CB -1.369 30.397 31.823 -0.094 0.000 0.654 96 V HN 0.623 nan 8.190 nan 0.000 0.451 97 A N -0.146 122.476 122.820 -0.331 0.000 1.883 97 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 97 A C 2.226 179.500 177.584 -0.515 0.000 1.186 97 A CA 2.004 53.679 52.037 -0.605 0.000 0.624 97 A CB -0.593 17.621 19.000 -1.310 0.000 0.822 97 A HN 0.511 nan 8.150 nan 0.000 0.444 98 L N -0.872 120.122 121.223 -0.382 0.000 2.141 98 L HA -0.082 4.255 4.340 -0.005 0.000 0.209 98 L C 2.795 179.618 176.870 -0.078 0.000 1.094 98 L CA 0.878 55.613 54.840 -0.175 0.000 0.763 98 L CB -0.680 41.346 42.059 -0.054 0.000 0.908 98 L HN 0.504 nan 8.230 nan 0.000 0.437 99 G N -0.370 108.357 108.800 -0.123 0.000 2.402 99 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.216 99 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.216 99 G C 1.604 176.472 174.900 -0.053 0.000 1.162 99 G CA 0.553 45.606 45.100 -0.078 0.000 0.777 99 G HN 0.155 nan 8.290 nan 0.000 0.539 100 M N 0.662 120.208 119.600 -0.089 0.000 2.108 100 M HA -0.137 4.340 4.480 -0.005 0.000 0.261 100 M C 2.505 178.790 176.300 -0.025 0.000 1.066 100 M CA 1.797 57.063 55.300 -0.057 0.000 1.107 100 M CB -0.788 31.766 32.600 -0.077 0.000 1.356 100 M HN 0.356 nan 8.290 nan 0.000 0.406 101 Q N -0.274 119.505 119.800 -0.036 0.000 2.170 101 Q HA -0.210 4.127 4.340 -0.005 0.000 0.203 101 Q C 2.005 178.022 176.000 0.029 0.000 0.976 101 Q CA 1.470 57.278 55.803 0.009 0.000 0.858 101 Q CB -0.204 28.541 28.738 0.011 0.000 0.907 101 Q HN 0.587 nan 8.270 nan 0.000 0.433 102 Q N 0.415 120.236 119.800 0.036 0.000 2.084 102 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 102 Q C 2.083 178.103 176.000 0.034 0.000 0.978 102 Q CA 1.290 57.123 55.803 0.050 0.000 0.844 102 Q CB -0.232 28.551 28.738 0.074 0.000 0.898 102 Q HN 0.499 nan 8.270 nan 0.000 0.426 103 I N 0.459 121.043 120.570 0.023 0.000 2.406 103 I HA -0.156 4.011 4.170 -0.005 0.000 0.249 103 I C 2.309 178.439 176.117 0.021 0.000 1.122 103 I CA 0.798 62.110 61.300 0.019 0.000 1.431 103 I CB -0.423 37.584 38.000 0.012 0.000 1.087 103 I HN 0.037 nan 8.210 nan 0.000 0.424 104 A N 0.813 123.648 122.820 0.024 0.000 1.933 104 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 104 A C 2.297 179.899 177.584 0.030 0.000 1.175 104 A CA 2.309 54.364 52.037 0.030 0.000 0.628 104 A CB -1.071 17.954 19.000 0.042 0.000 0.814 104 A HN 0.518 nan 8.150 nan 0.000 0.444 105 T N -4.581 109.991 114.554 0.030 0.000 3.144 105 T HA 0.408 4.755 4.350 -0.005 0.000 0.249 105 T C 1.335 176.047 174.700 0.021 0.000 1.089 105 T CA 1.017 63.133 62.100 0.026 0.000 0.989 105 T CB -0.024 68.861 68.868 0.027 0.000 0.992 105 T HN 1.691 nan 8.240 nan 0.000 0.540 106 G N 1.615 110.428 108.800 0.021 0.000 2.184 106 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.264 106 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.264 106 G C 0.546 175.457 174.900 0.018 0.000 0.975 106 G CA 0.340 45.450 45.100 0.018 0.000 0.642 106 G HN 0.560 nan 8.290 nan 0.000 0.536 107 D N 0.480 120.893 120.400 0.021 0.000 2.355 107 D HA 0.428 5.066 4.640 -0.005 0.000 0.218 107 D C 1.283 177.600 176.300 0.027 0.000 1.004 107 D CA 1.390 55.403 54.000 0.022 0.000 0.880 107 D CB 0.409 41.223 40.800 0.023 0.000 0.911 107 D HN 0.970 nan 8.370 nan 0.000 0.528 108 A N -0.860 121.976 122.820 0.028 0.000 2.606 108 A HA 0.544 4.861 4.320 -0.005 0.000 0.293 108 A C 0.343 177.940 177.584 0.021 0.000 1.082 108 A CA -0.441 51.613 52.037 0.028 0.000 0.685 108 A CB 1.622 20.645 19.000 0.039 0.000 1.284 108 A HN -0.119 nan 8.150 nan 0.000 0.408 109 S N -0.408 115.302 115.700 0.018 0.000 2.599 109 S HA 0.396 4.863 4.470 -0.005 0.000 0.236 109 S C 0.268 174.874 174.600 0.011 0.000 1.077 109 S CA 0.464 58.672 58.200 0.013 0.000 0.906 109 S CB 0.092 63.300 63.200 0.012 0.000 0.804 109 S HN 0.541 nan 8.310 nan 0.000 0.497 110 I N 2.749 123.325 120.570 0.011 0.000 2.439 110 I HA 0.414 4.581 4.170 -0.005 0.000 0.285 110 I C -1.426 174.693 176.117 0.003 0.000 1.021 110 I CA -0.422 60.881 61.300 0.006 0.000 1.091 110 I CB 1.751 39.755 38.000 0.006 0.000 1.242 110 I HN 0.081 nan 8.210 nan 0.000 0.439 111 I N 6.599 127.165 120.570 -0.007 0.000 2.646 111 I HA 0.419 4.586 4.170 -0.005 0.000 0.299 111 I C -0.212 175.885 176.117 -0.034 0.000 1.036 111 I CA -0.916 60.373 61.300 -0.019 0.000 1.074 111 I CB 2.431 40.416 38.000 -0.026 0.000 1.258 111 I HN 0.093 nan 8.210 nan 0.000 0.430 112 V N 4.713 124.598 119.914 -0.049 0.000 2.347 112 V HA 0.767 4.884 4.120 -0.005 0.000 0.280 112 V C 0.180 176.215 176.094 -0.098 0.000 1.021 112 V CA -0.379 61.888 62.300 -0.055 0.000 0.847 112 V CB 1.314 33.112 31.823 -0.041 0.000 0.990 112 V HN 0.899 nan 8.190 nan 0.000 0.444 113 A N 3.756 126.517 122.820 -0.099 0.000 2.454 113 A HA 1.058 5.375 4.320 -0.005 0.000 0.302 113 A C 0.153 177.669 177.584 -0.112 0.000 1.079 113 A CA 0.119 52.068 52.037 -0.146 0.000 0.731 113 A CB 2.191 21.093 19.000 -0.164 0.000 1.299 113 A HN 1.328 nan 8.150 nan 0.000 0.413 114 G N -0.681 108.039 108.800 -0.134 0.000 2.566 114 G HA2 0.646 4.604 3.960 -0.005 0.000 0.138 114 G HA3 0.646 4.604 3.960 -0.005 0.000 0.138 114 G C -0.188 174.652 174.900 -0.100 0.000 1.133 114 G CA 0.508 45.553 45.100 -0.092 0.000 1.037 114 G HN 2.017 nan 8.290 nan 0.000 0.491 115 G N -0.689 108.067 108.800 -0.074 0.000 2.684 115 G HA2 0.784 4.741 3.960 -0.005 0.000 0.290 115 G HA3 0.784 4.741 3.960 -0.005 0.000 0.290 115 G C -0.742 174.117 174.900 -0.068 0.000 1.425 115 G CA 0.046 45.102 45.100 -0.074 0.000 0.822 115 G HN 1.531 nan 8.290 nan 0.000 0.482 116 M N -0.650 118.909 119.600 -0.069 0.000 2.470 116 M HA 0.914 5.391 4.480 -0.005 0.000 0.285 116 M C -1.716 174.543 176.300 -0.070 0.000 1.213 116 M CA -0.942 54.312 55.300 -0.076 0.000 0.901 116 M CB 2.766 35.318 32.600 -0.080 0.000 1.718 116 M HN 0.506 nan 8.290 nan 0.000 0.469 117 E N 0.661 120.814 120.200 -0.079 0.000 2.354 117 E HA 0.479 4.826 4.350 -0.005 0.000 0.283 117 E C -1.967 174.598 176.600 -0.060 0.000 0.938 117 E CA -0.223 56.137 56.400 -0.065 0.000 0.777 117 E CB 2.522 32.178 29.700 -0.073 0.000 1.222 117 E HN 0.730 nan 8.360 nan 0.000 0.423 118 S N 5.076 120.753 115.700 -0.037 0.000 2.406 118 S HA 0.288 4.756 4.470 -0.005 0.000 0.224 118 S C 0.661 175.280 174.600 0.032 0.000 1.426 118 S CA -0.376 57.816 58.200 -0.012 0.000 1.179 118 S CB 0.080 63.263 63.200 -0.027 0.000 1.042 118 S HN 0.717 nan 8.310 nan 0.000 0.479 119 M N 1.834 121.473 119.600 0.065 0.000 2.229 119 M HA -0.053 4.424 4.480 -0.005 0.000 0.264 119 M C 2.268 178.741 176.300 0.289 0.000 1.063 119 M CA 1.176 56.553 55.300 0.128 0.000 1.114 119 M CB -0.380 32.261 32.600 0.067 0.000 1.387 119 M HN 0.554 nan 8.290 nan 0.000 0.420 120 S N 0.299 116.145 115.700 0.243 0.000 2.370 120 S HA -0.084 4.383 4.470 -0.005 0.000 0.226 120 S C 1.747 176.354 174.600 0.012 0.000 1.033 120 S CA 1.169 59.389 58.200 0.033 0.000 1.011 120 S CB -0.133 63.022 63.200 -0.076 0.000 0.852 120 S HN 0.416 nan 8.310 nan 0.000 0.457 121 M N 0.948 120.567 119.600 0.032 0.000 2.595 121 M HA 0.253 4.730 4.480 -0.005 0.000 0.248 121 M C 0.858 177.182 176.300 0.039 0.000 1.119 121 M CA -0.115 55.200 55.300 0.024 0.000 1.079 121 M CB -1.532 31.076 32.600 0.012 0.000 1.472 121 M HN 0.167 nan 8.290 nan 0.000 0.501 122 A N 3.144 125.996 122.820 0.054 0.000 2.498 122 A HA 0.365 4.682 4.320 -0.005 0.000 0.239 122 A C -1.950 175.650 177.584 0.027 0.000 1.068 122 A CA -0.641 51.416 52.037 0.034 0.000 0.766 122 A CB -0.558 18.459 19.000 0.029 0.000 1.003 122 A HN 0.175 nan 8.150 nan 0.000 0.497 123 P HA 0.448 nan 4.420 nan 0.000 0.289 123 P C -1.045 176.236 177.300 -0.032 0.000 1.300 123 P CA -0.489 62.639 63.100 0.046 0.000 0.828 123 P CB 0.968 32.707 31.700 0.065 0.000 1.235 124 H N -1.310 117.793 119.070 0.055 0.000 2.467 124 H HA 0.482 5.035 4.556 -0.004 0.000 0.331 124 H C 0.144 175.514 175.328 0.069 0.000 1.120 124 H CA 0.227 56.312 56.048 0.062 0.000 1.270 124 H CB 0.576 30.372 29.762 0.057 0.000 1.466 124 H HN 0.614 nan 8.280 nan 0.000 0.504 125 C N 1.054 120.451 119.300 0.162 0.000 3.291 125 C HA 0.987 5.445 4.460 -0.005 0.000 0.316 125 C C -0.900 174.186 174.990 0.161 0.000 1.391 125 C CA -0.756 58.343 59.018 0.136 0.000 1.394 125 C CB 0.818 28.608 27.740 0.084 0.000 1.744 125 C HN 0.987 nan 8.230 nan 0.000 0.461 126 A N 0.225 123.132 122.820 0.146 0.000 2.547 126 A HA 0.657 4.974 4.320 -0.005 0.000 0.297 126 A C -1.116 176.517 177.584 0.080 0.000 1.056 126 A CA -0.208 51.916 52.037 0.146 0.000 0.688 126 A CB 0.742 19.882 19.000 0.233 0.000 1.282 126 A HN 1.290 nan 8.150 nan 0.000 0.400 127 H N 3.409 122.462 119.070 -0.028 0.000 2.864 127 H HA 0.406 4.960 4.556 -0.003 0.000 0.281 127 H C -0.555 174.690 175.328 -0.138 0.000 1.093 127 H CA 0.264 56.275 56.048 -0.061 0.000 1.453 127 H CB 0.573 30.308 29.762 -0.045 0.000 1.462 127 H HN 0.566 nan 8.280 nan 0.000 0.480 128 L N 4.929 125.878 121.223 -0.457 0.000 2.858 128 L HA 0.182 4.519 4.340 -0.005 0.000 0.251 128 L C 2.375 178.989 176.870 -0.427 0.000 1.149 128 L CA -0.141 54.429 54.840 -0.450 0.000 0.955 128 L CB 0.225 42.103 42.059 -0.302 0.000 1.289 128 L HN 0.544 nan 8.230 nan 0.000 0.542 129 R N 0.609 120.773 120.500 -0.560 0.000 2.091 129 R HA -0.111 4.227 4.340 -0.005 0.000 0.238 129 R C 2.206 178.357 176.300 -0.248 0.000 1.136 129 R CA 1.650 57.549 56.100 -0.334 0.000 0.959 129 R CB -0.462 29.687 30.300 -0.252 0.000 0.856 129 R HN 0.388 nan 8.270 nan 0.000 0.437 130 G N 0.087 108.706 108.800 -0.301 0.000 2.448 130 G HA2 0.127 4.085 3.960 -0.005 0.000 0.218 130 G HA3 0.127 4.085 3.960 -0.005 0.000 0.218 130 G C 0.496 175.315 174.900 -0.135 0.000 1.135 130 G CA 0.560 45.575 45.100 -0.142 0.000 0.784 130 G HN 0.635 nan 8.290 nan 0.000 0.543 131 G N -1.774 106.910 108.800 -0.193 0.000 2.721 131 G HA2 0.074 4.031 3.960 -0.005 0.000 0.686 131 G HA3 0.074 4.031 3.960 -0.005 0.000 0.686 131 G C -0.699 174.111 174.900 -0.150 0.000 1.236 131 G CA -0.465 44.538 45.100 -0.162 0.000 0.786 131 G HN 0.885 nan 8.290 nan 0.000 0.616 132 V N 3.959 123.783 119.914 -0.151 0.000 2.294 132 V HA 0.288 4.405 4.120 -0.005 0.000 0.272 132 V C 1.530 177.612 176.094 -0.020 0.000 1.027 132 V CA -0.286 61.958 62.300 -0.093 0.000 0.823 132 V CB 1.199 32.951 31.823 -0.119 0.000 1.030 132 V HN 0.870 nan 8.190 nan 0.000 0.457 133 K N 3.609 124.003 120.400 -0.010 0.000 2.074 133 K HA -0.074 4.243 4.320 -0.005 0.000 0.209 133 K C 0.518 177.133 176.600 0.024 0.000 1.048 133 K CA 1.502 57.791 56.287 0.004 0.000 0.926 133 K CB 0.250 32.753 32.500 0.004 0.000 0.713 133 K HN 0.628 nan 8.250 nan 0.000 0.444 134 M N -1.788 117.836 119.600 0.040 0.000 2.569 134 M HA 0.352 4.829 4.480 -0.005 0.000 0.287 134 M C -1.625 174.716 176.300 0.069 0.000 1.130 134 M CA 0.384 55.716 55.300 0.053 0.000 0.885 134 M CB 2.180 34.800 32.600 0.034 0.000 1.759 134 M HN 0.422 nan 8.290 nan 0.000 0.515 135 G N 2.503 111.351 108.800 0.079 0.000 2.440 135 G HA2 0.026 3.984 3.960 -0.005 0.000 0.684 135 G HA3 0.026 3.984 3.960 -0.005 0.000 0.684 135 G C -1.953 173.016 174.900 0.115 0.000 1.309 135 G CA -0.789 44.358 45.100 0.079 0.000 0.931 135 G HN 0.732 nan 8.290 nan 0.000 0.612 136 D N -0.297 120.145 120.400 0.071 0.000 2.344 136 D HA 0.700 5.337 4.640 -0.005 0.000 0.244 136 D C 0.428 176.792 176.300 0.106 0.000 1.134 136 D CA 0.716 54.723 54.000 0.012 0.000 0.930 136 D CB 0.827 41.610 40.800 -0.029 0.000 1.175 136 D HN 0.661 nan 8.370 nan 0.000 0.437 137 F N -2.258 117.702 119.950 0.017 0.000 2.626 137 F HA 0.539 5.063 4.527 -0.004 0.000 0.311 137 F C -0.458 175.359 175.800 0.029 0.000 1.088 137 F CA -1.316 56.698 58.000 0.023 0.000 0.949 137 F CB 1.164 40.177 39.000 0.022 0.000 1.322 137 F HN -0.138 nan 8.300 nan 0.000 0.461 138 K N 2.349 122.888 120.400 0.231 0.000 2.205 138 K HA 0.454 4.771 4.320 -0.005 0.000 0.279 138 K C -0.753 175.987 176.600 0.234 0.000 1.027 138 K CA -0.716 55.651 56.287 0.134 0.000 0.932 138 K CB 1.042 33.621 32.500 0.132 0.000 1.032 138 K HN 0.534 nan 8.250 nan 0.000 0.466 139 M N 4.221 123.898 119.600 0.129 0.000 2.088 139 M HA 0.310 4.787 4.480 -0.005 0.000 0.346 139 M C -0.673 175.764 176.300 0.230 0.000 1.111 139 M CA -0.786 54.626 55.300 0.187 0.000 1.017 139 M CB 0.882 33.546 32.600 0.107 0.000 1.568 139 M HN 0.382 nan 8.290 nan 0.000 0.445 140 I N 2.770 123.466 120.570 0.210 0.000 2.353 140 I HA 0.167 4.335 4.170 -0.005 0.000 0.293 140 I C 0.423 176.568 176.117 0.046 0.000 0.992 140 I CA -0.599 60.786 61.300 0.142 0.000 1.268 140 I CB 1.004 39.061 38.000 0.094 0.000 1.387 140 I HN 0.497 nan 8.210 nan 0.000 0.478 141 D N 4.911 125.275 120.400 -0.060 0.000 2.346 141 D HA -0.000 4.637 4.640 -0.005 0.000 0.260 141 D C 1.373 177.564 176.300 -0.181 0.000 1.252 141 D CA 0.105 53.862 54.000 -0.405 0.000 0.895 141 D CB 1.088 41.768 40.800 -0.200 0.000 1.097 141 D HN 0.697 nan 8.370 nan 0.000 0.489 142 T N 1.302 115.753 114.554 -0.172 0.000 2.915 142 T HA -0.198 4.150 4.350 -0.005 0.000 0.269 142 T C 1.982 176.646 174.700 -0.060 0.000 1.071 142 T CA 0.614 62.669 62.100 -0.075 0.000 1.132 142 T CB -0.112 68.728 68.868 -0.047 0.000 0.878 142 T HN 0.465 nan 8.240 nan 0.000 0.479 143 M N 0.452 120.013 119.600 -0.064 0.000 2.086 143 M HA -0.031 4.446 4.480 -0.005 0.000 0.261 143 M C 1.882 178.156 176.300 -0.042 0.000 1.067 143 M CA 1.680 56.955 55.300 -0.042 0.000 1.116 143 M CB -0.217 32.376 32.600 -0.012 0.000 1.348 143 M HN 0.181 nan 8.290 nan 0.000 0.407 144 I N 0.409 120.966 120.570 -0.022 0.000 2.133 144 I HA -0.250 3.917 4.170 -0.005 0.000 0.238 144 I C 2.390 178.496 176.117 -0.018 0.000 1.074 144 I CA 1.410 62.718 61.300 0.013 0.000 1.342 144 I CB -1.559 36.483 38.000 0.071 0.000 1.053 144 I HN 0.291 nan 8.210 nan 0.000 0.404 145 K N 1.543 121.932 120.400 -0.018 0.000 2.032 145 K HA -0.194 4.124 4.320 -0.005 0.000 0.209 145 K C 1.508 178.077 176.600 -0.051 0.000 1.048 145 K CA 1.901 58.172 56.287 -0.028 0.000 0.927 145 K CB -0.235 32.254 32.500 -0.019 0.000 0.712 145 K HN 0.231 nan 8.250 nan 0.000 0.441 146 D N -1.736 118.635 120.400 -0.049 0.000 2.327 146 D HA 0.094 4.731 4.640 -0.005 0.000 0.205 146 D C 1.513 177.779 176.300 -0.058 0.000 0.989 146 D CA 1.063 55.032 54.000 -0.053 0.000 0.873 146 D CB 0.390 41.166 40.800 -0.040 0.000 0.955 146 D HN 0.432 nan 8.370 nan 0.000 0.515 147 G N -0.155 108.607 108.800 -0.064 0.000 2.673 147 G HA2 0.111 4.068 3.960 -0.005 0.000 0.208 147 G HA3 0.111 4.068 3.960 -0.005 0.000 0.208 147 G C 1.230 176.071 174.900 -0.097 0.000 1.128 147 G CA -0.053 45.002 45.100 -0.075 0.000 0.805 147 G HN 0.208 nan 8.290 nan 0.000 0.526 148 L N 0.919 122.062 121.223 -0.134 0.000 3.016 148 L HA 0.321 4.658 4.340 -0.005 0.000 0.267 148 L C -0.063 176.609 176.870 -0.331 0.000 1.182 148 L CA -0.008 54.673 54.840 -0.265 0.000 0.997 148 L CB 1.153 43.002 42.059 -0.350 0.000 1.354 148 L HN -0.109 nan 8.230 nan 0.000 0.569 149 T N -0.378 114.081 114.554 -0.159 0.000 2.824 149 T HA 0.221 4.568 4.350 -0.005 0.000 0.280 149 T C -0.593 174.053 174.700 -0.091 0.000 0.995 149 T CA -0.378 61.665 62.100 -0.094 0.000 1.009 149 T CB 2.213 71.058 68.868 -0.038 0.000 0.955 149 T HN -0.020 nan 8.240 nan 0.000 0.452 150 D N 1.377 121.746 120.400 -0.051 0.000 2.389 150 D HA 0.398 5.035 4.640 -0.005 0.000 0.247 150 D C 0.927 177.080 176.300 -0.246 0.000 1.128 150 D CA -0.264 53.691 54.000 -0.075 0.000 0.884 150 D CB 0.782 41.613 40.800 0.052 0.000 1.194 150 D HN 0.528 nan 8.370 nan 0.000 0.441 151 A N 2.925 125.452 122.820 -0.488 0.000 2.132 151 A HA 0.041 4.358 4.320 -0.005 0.000 0.213 151 A C 1.286 178.326 177.584 -0.906 0.000 1.154 151 A CA 0.430 52.044 52.037 -0.704 0.000 0.753 151 A CB -0.380 18.132 19.000 -0.814 0.000 0.826 151 A HN 0.607 nan 8.150 nan 0.000 0.469 152 F N -2.401 117.408 119.950 -0.235 0.000 2.317 152 F HA 0.123 4.646 4.527 -0.006 0.000 0.290 152 F C 1.696 177.061 175.800 -0.725 0.000 1.075 152 F CA 0.725 58.447 58.000 -0.463 0.000 1.380 152 F CB -0.556 38.127 39.000 -0.528 0.000 1.093 152 F HN 0.218 nan 8.300 nan 0.000 0.524 153 Y N -0.276 119.899 120.300 -0.208 0.000 2.462 153 Y HA 0.371 4.919 4.550 -0.003 0.000 0.261 153 Y C 2.044 177.628 175.900 -0.526 0.000 1.146 153 Y CA 0.087 57.903 58.100 -0.473 0.000 1.283 153 Y CB -0.149 37.725 38.460 -0.977 0.000 1.090 153 Y HN 0.184 nan 8.280 nan 0.000 0.526 154 G N -0.035 108.599 108.800 -0.278 0.000 2.189 154 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.267 154 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.267 154 G C -0.044 174.850 174.900 -0.011 0.000 0.975 154 G CA 0.771 45.789 45.100 -0.136 0.000 0.644 154 G HN 0.442 nan 8.290 nan 0.000 0.537 155 Y N -0.908 119.456 120.300 0.106 0.000 2.596 155 Y HA 0.824 5.372 4.550 -0.003 0.000 0.326 155 Y C 0.562 176.514 175.900 0.087 0.000 1.167 155 Y CA -2.883 55.281 58.100 0.106 0.000 1.246 155 Y CB 0.248 38.769 38.460 0.100 0.000 1.347 155 Y HN 0.264 nan 8.280 nan 0.000 0.515 156 H N 1.642 120.877 119.070 0.276 0.000 2.671 156 H HA 0.112 4.666 4.556 -0.004 0.000 0.372 156 H C 1.048 176.369 175.328 -0.013 0.000 1.227 156 H CA -0.018 56.093 56.048 0.105 0.000 1.426 156 H CB 1.136 30.958 29.762 0.101 0.000 1.480 156 H HN 0.787 nan 8.280 nan 0.000 0.611 157 M N 2.667 122.136 119.600 -0.218 0.000 2.202 157 M HA -0.116 4.361 4.480 -0.005 0.000 0.262 157 M C 2.315 178.431 176.300 -0.306 0.000 1.063 157 M CA 1.435 56.705 55.300 -0.050 0.000 1.097 157 M CB -1.603 31.065 32.600 0.114 0.000 1.382 157 M HN 0.812 nan 8.290 nan 0.000 0.413 158 G N -0.705 107.812 108.800 -0.473 0.000 2.442 158 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.219 158 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.219 158 G C 1.560 175.849 174.900 -1.019 0.000 1.141 158 G CA 1.507 45.583 45.100 -1.706 0.000 0.763 158 G HN 0.420 nan 8.290 nan 0.000 0.554 159 T N 0.882 115.061 114.554 -0.625 0.000 2.904 159 T HA -0.111 4.236 4.350 -0.005 0.000 0.267 159 T C 2.810 177.182 174.700 -0.546 0.000 1.059 159 T CA 1.963 63.735 62.100 -0.545 0.000 1.137 159 T CB -0.447 67.962 68.868 -0.765 0.000 0.879 159 T HN 0.591 nan 8.240 nan 0.000 0.467 160 T N 0.719 115.035 114.554 -0.397 0.000 2.867 160 T HA 0.074 4.421 4.350 -0.005 0.000 0.268 160 T C 2.217 176.728 174.700 -0.315 0.000 1.057 160 T CA 1.022 62.981 62.100 -0.235 0.000 1.136 160 T CB -0.435 68.399 68.868 -0.056 0.000 0.874 160 T HN 0.298 nan 8.240 nan 0.000 0.466 161 A N 1.592 124.072 122.820 -0.565 0.000 1.930 161 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 161 A C 2.458 179.841 177.584 -0.336 0.000 1.175 161 A CA 1.228 52.924 52.037 -0.568 0.000 0.627 161 A CB -0.484 17.826 19.000 -1.150 0.000 0.815 161 A HN 0.415 nan 8.150 nan 0.000 0.443 162 E N 0.666 120.673 120.200 -0.322 0.000 2.106 162 E HA -0.141 4.206 4.350 -0.005 0.000 0.192 162 E C 1.693 178.206 176.600 -0.146 0.000 0.984 162 E CA 0.940 57.226 56.400 -0.189 0.000 0.806 162 E CB -0.411 29.186 29.700 -0.172 0.000 0.750 162 E HN 0.567 nan 8.360 nan 0.000 0.458 163 N N 0.432 119.025 118.700 -0.179 0.000 2.104 163 N HA -0.128 4.610 4.740 -0.005 0.000 0.190 163 N C 2.011 177.496 175.510 -0.041 0.000 1.024 163 N CA 0.912 53.893 53.050 -0.115 0.000 0.853 163 N CB -0.483 37.929 38.487 -0.124 0.000 1.008 163 N HN 0.015 nan 8.380 nan 0.000 0.424 164 V N 1.453 121.337 119.914 -0.050 0.000 2.358 164 V HA -0.151 3.966 4.120 -0.005 0.000 0.246 164 V C 2.378 178.502 176.094 0.049 0.000 1.047 164 V CA 1.661 63.973 62.300 0.020 0.000 1.035 164 V CB -0.929 30.846 31.823 -0.080 0.000 0.658 164 V HN 0.298 nan 8.190 nan 0.000 0.452 165 A N -0.203 122.605 122.820 -0.020 0.000 1.902 165 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 165 A C 2.296 179.908 177.584 0.046 0.000 1.181 165 A CA 1.910 53.951 52.037 0.007 0.000 0.623 165 A CB -0.371 18.614 19.000 -0.024 0.000 0.818 165 A HN 0.554 nan 8.150 nan 0.000 0.443 166 K N -0.886 119.527 120.400 0.022 0.000 2.001 166 K HA -0.170 4.147 4.320 -0.005 0.000 0.208 166 K C 2.388 179.012 176.600 0.041 0.000 1.048 166 K CA 1.487 57.786 56.287 0.019 0.000 0.932 166 K CB -0.231 32.263 32.500 -0.009 0.000 0.715 166 K HN 0.623 nan 8.250 nan 0.000 0.437 167 Q N -0.467 119.371 119.800 0.063 0.000 2.170 167 Q HA -0.168 4.169 4.340 -0.005 0.000 0.203 167 Q C 0.922 176.957 176.000 0.058 0.000 0.976 167 Q CA 1.392 57.224 55.803 0.047 0.000 0.858 167 Q CB 0.112 28.902 28.738 0.087 0.000 0.907 167 Q HN 0.380 nan 8.270 nan 0.000 0.433 168 W N 0.474 121.749 121.300 -0.043 0.000 3.220 168 W HA 0.248 4.905 4.660 -0.006 0.000 0.328 168 W C -0.147 176.353 176.519 -0.031 0.000 1.205 168 W CA -0.190 57.133 57.345 -0.037 0.000 1.773 168 W CB 0.524 29.959 29.460 -0.042 0.000 1.086 168 W HN 0.101 nan 8.180 nan 0.000 0.622 169 Q N 0.473 120.350 119.800 0.129 0.000 2.460 169 Q HA -0.201 4.136 4.340 -0.005 0.000 0.311 169 Q C -0.543 175.507 176.000 0.083 0.000 1.396 169 Q CA 0.543 56.390 55.803 0.074 0.000 0.838 169 Q CB -2.123 26.641 28.738 0.043 0.000 1.140 169 Q HN 0.305 nan 8.270 nan 0.000 0.415 170 L N 1.373 122.646 121.223 0.082 0.000 2.257 170 L HA 0.295 4.632 4.340 -0.005 0.000 0.290 170 L C 1.093 177.987 176.870 0.040 0.000 1.044 170 L CA -0.355 54.520 54.840 0.058 0.000 0.810 170 L CB 1.119 43.199 42.059 0.034 0.000 1.193 170 L HN 0.232 nan 8.230 nan 0.000 0.425 171 S N 2.059 117.783 115.700 0.041 0.000 2.624 171 S HA 0.225 4.692 4.470 -0.005 0.000 0.263 171 S C 0.962 175.585 174.600 0.038 0.000 1.287 171 S CA -0.729 57.492 58.200 0.035 0.000 0.990 171 S CB 1.536 64.757 63.200 0.035 0.000 0.950 171 S HN 0.669 nan 8.310 nan 0.000 0.561 172 R N 0.879 121.400 120.500 0.036 0.000 2.096 172 R HA -0.141 4.196 4.340 -0.005 0.000 0.240 172 R C 1.258 177.588 176.300 0.049 0.000 1.139 172 R CA 2.295 58.420 56.100 0.041 0.000 0.952 172 R CB -1.245 29.077 30.300 0.035 0.000 0.854 172 R HN 0.766 nan 8.270 nan 0.000 0.436 173 D N 0.030 120.456 120.400 0.044 0.000 2.123 173 D HA -0.183 4.455 4.640 -0.005 0.000 0.196 173 D C 1.704 178.041 176.300 0.062 0.000 0.992 173 D CA 1.609 55.637 54.000 0.048 0.000 0.833 173 D CB -0.283 40.541 40.800 0.040 0.000 0.954 173 D HN 0.548 nan 8.370 nan 0.000 0.455 174 E N 0.416 120.654 120.200 0.064 0.000 2.051 174 E HA -0.205 4.142 4.350 -0.005 0.000 0.192 174 E C 1.962 178.629 176.600 0.111 0.000 0.991 174 E CA 0.918 57.367 56.400 0.081 0.000 0.799 174 E CB 0.081 29.820 29.700 0.065 0.000 0.748 174 E HN 0.298 nan 8.360 nan 0.000 0.449 175 Q N 0.145 119.999 119.800 0.089 0.000 2.084 175 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 175 Q C 1.871 177.968 176.000 0.161 0.000 0.978 175 Q CA 1.634 57.504 55.803 0.112 0.000 0.844 175 Q CB -0.015 28.770 28.738 0.078 0.000 0.898 175 Q HN 0.331 nan 8.270 nan 0.000 0.426 176 D N 0.333 120.803 120.400 0.116 0.000 2.117 176 D HA -0.107 4.530 4.640 -0.005 0.000 0.198 176 D C 1.770 178.129 176.300 0.099 0.000 0.982 176 D CA 1.266 55.326 54.000 0.100 0.000 0.828 176 D CB -0.251 40.589 40.800 0.067 0.000 0.967 176 D HN 0.252 nan 8.370 nan 0.000 0.464 177 A N 0.421 123.300 122.820 0.100 0.000 1.908 177 A HA -0.187 4.130 4.320 -0.005 0.000 0.218 177 A C 2.134 179.776 177.584 0.098 0.000 1.181 177 A CA 1.098 53.183 52.037 0.080 0.000 0.627 177 A CB -1.068 17.980 19.000 0.080 0.000 0.818 177 A HN 0.268 nan 8.150 nan 0.000 0.445 178 F N 0.861 120.825 119.950 0.023 0.000 2.134 178 F HA -0.072 4.452 4.527 -0.004 0.000 0.299 178 F C 2.523 178.335 175.800 0.019 0.000 1.097 178 F CA 1.246 59.260 58.000 0.023 0.000 1.264 178 F CB -0.330 38.688 39.000 0.029 0.000 1.001 178 F HN 0.263 nan 8.300 nan 0.000 0.479 179 A N -0.097 122.846 122.820 0.205 0.000 1.865 179 A HA -0.168 4.150 4.320 -0.005 0.000 0.217 179 A C 2.288 179.857 177.584 -0.024 0.000 1.191 179 A CA 2.159 54.259 52.037 0.105 0.000 0.623 179 A CB -1.427 17.652 19.000 0.133 0.000 0.826 179 A HN 0.260 nan 8.150 nan 0.000 0.444 180 V N -0.155 119.752 119.914 -0.012 0.000 2.407 180 V HA -0.248 3.869 4.120 -0.005 0.000 0.248 180 V C 3.020 179.061 176.094 -0.088 0.000 1.055 180 V CA 1.951 64.226 62.300 -0.041 0.000 1.049 180 V CB -1.188 30.625 31.823 -0.018 0.000 0.662 180 V HN 0.630 nan 8.190 nan 0.000 0.455 181 A N -0.960 121.782 122.820 -0.131 0.000 1.969 181 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 181 A C 2.531 179.983 177.584 -0.220 0.000 1.169 181 A CA 1.978 53.912 52.037 -0.172 0.000 0.635 181 A CB -0.664 18.212 19.000 -0.207 0.000 0.810 181 A HN 0.469 nan 8.150 nan 0.000 0.445 182 S N -0.806 114.713 115.700 -0.301 0.000 2.353 182 S HA -0.212 4.255 4.470 -0.005 0.000 0.222 182 S C 2.232 176.755 174.600 -0.127 0.000 1.035 182 S CA 1.669 59.718 58.200 -0.251 0.000 1.025 182 S CB -0.355 62.720 63.200 -0.207 0.000 0.902 182 S HN 0.621 nan 8.310 nan 0.000 0.440 183 Q N 0.908 120.645 119.800 -0.105 0.000 2.050 183 Q HA -0.084 4.254 4.340 -0.005 0.000 0.202 183 Q C 1.943 177.889 176.000 -0.090 0.000 0.980 183 Q CA 1.662 57.413 55.803 -0.087 0.000 0.840 183 Q CB -0.839 27.849 28.738 -0.083 0.000 0.898 183 Q HN 0.706 nan 8.270 nan 0.000 0.424 184 N N 0.472 119.116 118.700 -0.093 0.000 2.188 184 N HA -0.100 4.637 4.740 -0.005 0.000 0.184 184 N C 1.746 177.202 175.510 -0.089 0.000 1.018 184 N CA 0.693 53.688 53.050 -0.092 0.000 0.858 184 N CB 0.046 38.485 38.487 -0.079 0.000 0.989 184 N HN 0.165 nan 8.380 nan 0.000 0.426 185 K N 0.841 121.189 120.400 -0.087 0.000 2.057 185 K HA -0.024 4.293 4.320 -0.005 0.000 0.206 185 K C 2.212 178.789 176.600 -0.038 0.000 1.050 185 K CA 1.114 57.357 56.287 -0.073 0.000 0.935 185 K CB -0.120 32.331 32.500 -0.080 0.000 0.715 185 K HN 0.141 nan 8.250 nan 0.000 0.439 186 A N 1.600 124.425 122.820 0.009 0.000 1.877 186 A HA -0.252 4.065 4.320 -0.005 0.000 0.216 186 A C 2.087 179.725 177.584 0.090 0.000 1.186 186 A CA 1.794 53.913 52.037 0.137 0.000 0.620 186 A CB -0.551 18.520 19.000 0.120 0.000 0.822 186 A HN 0.416 nan 8.150 nan 0.000 0.443 187 E N -0.212 119.950 120.200 -0.063 0.000 2.058 187 E HA -0.180 4.167 4.350 -0.005 0.000 0.194 187 E C 2.111 178.622 176.600 -0.149 0.000 0.997 187 E CA 1.273 57.554 56.400 -0.198 0.000 0.801 187 E CB -0.276 29.233 29.700 -0.320 0.000 0.746 187 E HN 0.540 nan 8.360 nan 0.000 0.450 188 A N 0.738 123.486 122.820 -0.120 0.000 1.969 188 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 188 A C 2.285 179.785 177.584 -0.139 0.000 1.169 188 A CA 1.605 53.574 52.037 -0.113 0.000 0.635 188 A CB -0.501 18.440 19.000 -0.098 0.000 0.810 188 A HN 0.407 nan 8.150 nan 0.000 0.445 189 A N -0.978 121.731 122.820 -0.184 0.000 2.016 189 A HA -0.054 4.263 4.320 -0.005 0.000 0.217 189 A C 2.110 179.447 177.584 -0.412 0.000 1.162 189 A CA 1.437 53.252 52.037 -0.369 0.000 0.662 189 A CB -0.389 18.261 19.000 -0.584 0.000 0.812 189 A HN 0.647 nan 8.150 nan 0.000 0.450 190 Q N 0.132 119.839 119.800 -0.154 0.000 2.016 190 Q HA -0.169 4.168 4.340 -0.005 0.000 0.200 190 Q C 1.890 177.890 176.000 -0.000 0.000 0.978 190 Q CA 1.790 57.630 55.803 0.061 0.000 0.833 190 Q CB -0.151 28.720 28.738 0.223 0.000 0.895 190 Q HN 0.616 nan 8.270 nan 0.000 0.427 191 K N 0.224 120.607 120.400 -0.029 0.000 2.103 191 K HA -0.164 4.153 4.320 -0.005 0.000 0.207 191 K C 1.541 178.116 176.600 -0.041 0.000 1.048 191 K CA 1.476 57.750 56.287 -0.021 0.000 0.930 191 K CB 0.012 32.489 32.500 -0.039 0.000 0.716 191 K HN 0.256 nan 8.250 nan 0.000 0.444 192 D N -0.859 119.493 120.400 -0.080 0.000 2.348 192 D HA -0.010 4.628 4.640 -0.005 0.000 0.216 192 D C 0.918 177.168 176.300 -0.084 0.000 0.970 192 D CA 1.007 54.957 54.000 -0.083 0.000 0.889 192 D CB 0.351 41.085 40.800 -0.110 0.000 0.912 192 D HN 0.429 nan 8.370 nan 0.000 0.524 193 G N 0.866 109.612 108.800 -0.090 0.000 2.132 193 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.234 193 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.234 193 G C 1.089 175.918 174.900 -0.117 0.000 0.989 193 G CA 0.046 45.105 45.100 -0.068 0.000 0.676 193 G HN 0.325 nan 8.290 nan 0.000 0.522 194 R N -0.973 119.379 120.500 -0.247 0.000 2.316 194 R HA 0.164 4.501 4.340 -0.005 0.000 0.202 194 R C 1.368 177.489 176.300 -0.299 0.000 1.029 194 R CA 0.855 56.782 56.100 -0.288 0.000 1.018 194 R CB -0.171 29.898 30.300 -0.384 0.000 0.888 194 R HN 0.432 nan 8.270 nan 0.000 0.471 195 F N 0.516 120.448 119.950 -0.031 0.000 2.749 195 F HA 0.150 4.674 4.527 -0.005 0.000 0.300 195 F C 2.127 177.875 175.800 -0.086 0.000 1.103 195 F CA -0.070 57.901 58.000 -0.049 0.000 1.342 195 F CB -0.092 38.894 39.000 -0.023 0.000 1.098 195 F HN -0.159 nan 8.300 nan 0.000 0.586 196 K N 0.678 121.105 120.400 0.045 0.000 2.097 196 K HA -0.161 4.156 4.320 -0.005 0.000 0.205 196 K C 1.335 177.876 176.600 -0.097 0.000 1.050 196 K CA 1.721 58.004 56.287 -0.007 0.000 0.938 196 K CB -0.072 32.423 32.500 -0.008 0.000 0.718 196 K HN 0.076 nan 8.250 nan 0.000 0.442 197 D N 0.949 121.248 120.400 -0.167 0.000 2.084 197 D HA -0.216 4.421 4.640 -0.005 0.000 0.194 197 D C 1.911 177.751 176.300 -0.766 0.000 0.990 197 D CA 1.695 55.500 54.000 -0.325 0.000 0.826 197 D CB -0.238 40.437 40.800 -0.209 0.000 0.971 197 D HN 0.563 nan 8.370 nan 0.000 0.453 198 E N 0.707 120.355 120.200 -0.921 0.000 2.072 198 E HA -0.125 4.223 4.350 -0.005 0.000 0.191 198 E C 0.914 177.302 176.600 -0.353 0.000 0.985 198 E CA 0.475 56.308 56.400 -0.945 0.000 0.801 198 E CB -0.143 29.278 29.700 -0.465 0.000 0.750 198 E HN 0.226 nan 8.360 nan 0.000 0.452 199 I N 2.311 122.780 120.570 -0.169 0.000 2.529 199 I HA 0.055 4.222 4.170 -0.005 0.000 0.284 199 I C -0.206 175.885 176.117 -0.043 0.000 1.082 199 I CA -0.457 60.810 61.300 -0.055 0.000 1.406 199 I CB 1.666 39.670 38.000 0.007 0.000 1.405 199 I HN 0.015 nan 8.210 nan 0.000 0.548 200 V N 9.084 128.999 119.914 0.002 0.000 2.370 200 V HA 0.418 4.535 4.120 -0.005 0.000 0.283 200 V C -2.200 173.937 176.094 0.073 0.000 1.023 200 V CA -2.121 60.195 62.300 0.025 0.000 0.857 200 V CB 1.741 33.582 31.823 0.029 0.000 0.985 200 V HN 0.531 nan 8.190 nan 0.000 0.443 201 P HA 0.108 nan 4.420 nan 0.000 0.265 201 P C -1.309 176.069 177.300 0.130 0.000 1.187 201 P CA 0.338 63.498 63.100 0.100 0.000 0.766 201 P CB 0.145 31.873 31.700 0.047 0.000 0.820 202 F N 3.637 123.627 119.950 0.067 0.000 2.467 202 F HA 0.491 5.016 4.527 -0.004 0.000 0.336 202 F C -0.445 175.397 175.800 0.070 0.000 1.123 202 F CA -0.926 57.096 58.000 0.037 0.000 0.964 202 F CB 0.739 39.724 39.000 -0.025 0.000 1.136 202 F HN 0.123 nan 8.300 nan 0.000 0.447 203 I N 7.320 127.381 120.570 -0.848 0.000 2.301 203 I HA 0.200 4.367 4.170 -0.005 0.000 0.292 203 I C -0.667 175.147 176.117 -0.506 0.000 1.046 203 I CA -0.792 60.218 61.300 -0.484 0.000 1.282 203 I CB 1.067 38.860 38.000 -0.346 0.000 1.409 203 I HN 0.246 nan 8.210 nan 0.000 0.484 204 V N 7.796 127.703 119.914 -0.012 0.000 2.372 204 V HA 0.109 4.226 4.120 -0.005 0.000 0.261 204 V C 0.659 176.786 176.094 0.055 0.000 1.055 204 V CA -0.707 61.708 62.300 0.193 0.000 0.930 204 V CB 0.291 32.306 31.823 0.321 0.000 1.031 204 V HN 0.581 nan 8.190 nan 0.000 0.479 205 K N 4.257 124.670 120.400 0.022 0.000 2.383 205 K HA 0.297 4.614 4.320 -0.005 0.000 0.286 205 K C 0.679 177.292 176.600 0.021 0.000 1.051 205 K CA 0.092 56.377 56.287 -0.004 0.000 0.974 205 K CB 1.345 33.832 32.500 -0.021 0.000 0.968 205 K HN 0.825 nan 8.250 nan 0.000 0.475 206 G N 1.915 110.721 108.800 0.010 0.000 2.531 206 G HA2 0.227 4.184 3.960 -0.005 0.000 0.281 206 G HA3 0.227 4.184 3.960 -0.005 0.000 0.281 206 G C 0.673 175.577 174.900 0.007 0.000 1.382 206 G CA -0.335 44.773 45.100 0.013 0.000 1.045 206 G HN 0.614 nan 8.290 nan 0.000 0.533 207 R N -1.407 119.097 120.500 0.006 0.000 2.622 207 R HA 0.220 4.557 4.340 -0.005 0.000 0.180 207 R C 0.575 176.876 176.300 0.001 0.000 0.813 207 R CA 0.047 56.149 56.100 0.003 0.000 1.049 207 R CB 0.450 30.753 30.300 0.005 0.000 1.438 207 R HN 0.341 nan 8.270 nan 0.000 0.636 208 K N 1.698 122.099 120.400 0.002 0.000 2.965 208 K HA 0.330 4.647 4.320 -0.005 0.000 0.216 208 K C -0.460 176.140 176.600 0.001 0.000 1.164 208 K CA 0.363 56.650 56.287 0.001 0.000 1.153 208 K CB 1.236 33.736 32.500 0.001 0.000 1.045 208 K HN 0.495 nan 8.250 nan 0.000 0.460 209 G N 1.678 110.478 108.800 0.000 0.000 3.187 209 G HA2 -0.121 3.837 3.960 -0.005 0.000 0.682 209 G HA3 -0.121 3.837 3.960 -0.005 0.000 0.682 209 G C -1.429 173.471 174.900 0.001 0.000 1.266 209 G CA -1.108 43.991 45.100 -0.001 0.000 0.902 209 G HN 0.110 nan 8.290 nan 0.000 0.589 210 D N 0.623 121.020 120.400 -0.005 0.000 2.302 210 D HA 0.569 5.206 4.640 -0.005 0.000 0.248 210 D C 0.702 177.002 176.300 -0.000 0.000 1.094 210 D CA 0.320 54.315 54.000 -0.009 0.000 0.897 210 D CB 1.451 42.234 40.800 -0.029 0.000 1.200 210 D HN 0.459 nan 8.370 nan 0.000 0.429 211 I N 1.372 121.951 120.570 0.015 0.000 2.406 211 I HA 0.139 4.306 4.170 -0.005 0.000 0.290 211 I C 0.075 176.218 176.117 0.043 0.000 0.999 211 I CA -0.512 60.806 61.300 0.029 0.000 1.124 211 I CB 1.862 39.889 38.000 0.044 0.000 1.289 211 I HN 0.033 nan 8.210 nan 0.000 0.441 212 T N 5.855 120.428 114.554 0.032 0.000 2.771 212 T HA 0.350 4.697 4.350 -0.005 0.000 0.291 212 T C -0.119 174.633 174.700 0.086 0.000 0.954 212 T CA -0.336 61.791 62.100 0.045 0.000 1.045 212 T CB 1.114 69.992 68.868 0.016 0.000 0.917 212 T HN 0.175 nan 8.240 nan 0.000 0.484 213 V N 4.956 124.973 119.914 0.171 0.000 2.328 213 V HA 0.340 4.457 4.120 -0.005 0.000 0.278 213 V C 0.297 176.496 176.094 0.176 0.000 1.021 213 V CA -0.665 61.739 62.300 0.173 0.000 0.838 213 V CB 1.232 33.213 31.823 0.262 0.000 0.999 213 V HN 1.010 nan 8.190 nan 0.000 0.447 214 D N 2.858 123.316 120.400 0.096 0.000 2.556 214 D HA 0.351 4.989 4.640 -0.005 0.000 0.237 214 D C 0.065 176.408 176.300 0.071 0.000 1.296 214 D CA 0.117 54.172 54.000 0.092 0.000 0.807 214 D CB 0.995 41.837 40.800 0.070 0.000 1.084 214 D HN 0.522 nan 8.370 nan 0.000 0.510 215 A N 0.215 123.066 122.820 0.052 0.000 2.371 215 A HA 0.475 4.792 4.320 -0.005 0.000 0.311 215 A C -0.795 176.795 177.584 0.010 0.000 1.068 215 A CA -0.762 51.303 52.037 0.046 0.000 0.744 215 A CB 1.170 20.199 19.000 0.047 0.000 1.239 215 A HN -0.004 nan 8.150 nan 0.000 0.435 216 D N 2.334 122.735 120.400 0.002 0.000 2.389 216 D HA 0.036 4.673 4.640 -0.005 0.000 0.263 216 D C 1.136 177.445 176.300 0.015 0.000 1.255 216 D CA 0.568 54.549 54.000 -0.031 0.000 0.914 216 D CB 0.948 41.673 40.800 -0.125 0.000 1.116 216 D HN 0.796 nan 8.370 nan 0.000 0.502 217 E N 2.106 122.303 120.200 -0.004 0.000 2.442 217 E HA -0.172 4.175 4.350 -0.005 0.000 0.195 217 E C 1.198 177.849 176.600 0.085 0.000 1.030 217 E CA 0.111 56.513 56.400 0.003 0.000 0.869 217 E CB -0.071 29.590 29.700 -0.064 0.000 0.857 217 E HN 0.431 nan 8.360 nan 0.000 0.505 218 Y N 1.859 122.139 120.300 -0.032 0.000 2.475 218 Y HA 0.219 4.766 4.550 -0.004 0.000 0.289 218 Y C 0.541 176.456 175.900 0.024 0.000 1.121 218 Y CA -0.588 57.508 58.100 -0.005 0.000 1.257 218 Y CB 0.172 38.628 38.460 -0.007 0.000 1.026 218 Y HN -0.091 nan 8.280 nan 0.000 0.555 219 I N 4.354 124.921 120.570 -0.005 0.000 2.662 219 I HA -0.063 4.105 4.170 -0.005 0.000 0.285 219 I C 0.107 176.252 176.117 0.047 0.000 1.161 219 I CA 0.436 61.723 61.300 -0.021 0.000 1.415 219 I CB 0.221 38.269 38.000 0.080 0.000 1.385 219 I HN 0.057 nan 8.210 nan 0.000 0.552 220 R N 5.393 125.866 120.500 -0.045 0.000 2.297 220 R HA 0.422 4.759 4.340 -0.005 0.000 0.308 220 R C -0.858 175.529 176.300 0.146 0.000 1.029 220 R CA -0.912 55.220 56.100 0.053 0.000 0.929 220 R CB 0.540 30.811 30.300 -0.048 0.000 1.046 220 R HN 0.444 nan 8.270 nan 0.000 0.461 221 H N 0.706 119.746 119.070 -0.050 0.000 2.620 221 H HA 0.238 4.792 4.556 -0.005 0.000 0.313 221 H C 1.103 176.412 175.328 -0.032 0.000 1.075 221 H CA 0.417 56.446 56.048 -0.032 0.000 1.397 221 H CB 1.265 31.014 29.762 -0.022 0.000 1.446 221 H HN 0.980 nan 8.280 nan 0.000 0.493 222 G N 2.180 110.995 108.800 0.026 0.000 2.272 222 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.280 222 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.280 222 G C 0.394 175.292 174.900 -0.002 0.000 1.067 222 G CA 0.015 45.118 45.100 0.006 0.000 0.902 222 G HN 0.917 nan 8.290 nan 0.000 0.500 223 A N 0.314 123.124 122.820 -0.017 0.000 2.511 223 A HA 0.657 4.975 4.320 -0.005 0.000 0.242 223 A C 1.048 178.622 177.584 -0.017 0.000 1.069 223 A CA 1.221 53.246 52.037 -0.021 0.000 0.763 223 A CB 0.247 19.224 19.000 -0.038 0.000 1.001 223 A HN 1.927 nan 8.150 nan 0.000 0.498 224 T N 0.882 115.430 114.554 -0.009 0.000 2.918 224 T HA 0.464 4.811 4.350 -0.005 0.000 0.286 224 T C 1.048 175.747 174.700 -0.001 0.000 1.026 224 T CA -0.329 61.768 62.100 -0.006 0.000 1.031 224 T CB 1.189 70.056 68.868 -0.002 0.000 1.046 224 T HN 0.710 nan 8.240 nan 0.000 0.479 225 L N 0.777 122.000 121.223 0.001 0.000 1.989 225 L HA -0.102 4.236 4.340 -0.005 0.000 0.211 225 L C 1.919 178.795 176.870 0.010 0.000 1.071 225 L CA 2.062 56.907 54.840 0.008 0.000 0.749 225 L CB -0.583 41.482 42.059 0.009 0.000 0.890 225 L HN 0.685 nan 8.230 nan 0.000 0.431 226 D N 0.026 120.431 120.400 0.008 0.000 2.133 226 D HA -0.219 4.418 4.640 -0.005 0.000 0.192 226 D C 2.451 178.756 176.300 0.008 0.000 1.001 226 D CA 1.945 55.950 54.000 0.008 0.000 0.844 226 D CB -0.281 40.522 40.800 0.005 0.000 0.944 226 D HN 0.607 nan 8.370 nan 0.000 0.447 227 S N -0.644 115.059 115.700 0.006 0.000 2.428 227 S HA -0.088 4.379 4.470 -0.005 0.000 0.230 227 S C 1.867 176.472 174.600 0.009 0.000 1.014 227 S CA 0.527 58.731 58.200 0.006 0.000 0.957 227 S CB -0.069 63.133 63.200 0.003 0.000 0.784 227 S HN -0.015 nan 8.310 nan 0.000 0.499 228 M N 2.579 122.186 119.600 0.012 0.000 2.156 228 M HA 0.336 4.813 4.480 -0.005 0.000 0.264 228 M C 2.329 178.644 176.300 0.024 0.000 1.067 228 M CA 0.982 56.294 55.300 0.020 0.000 1.131 228 M CB -1.519 31.095 32.600 0.024 0.000 1.368 228 M HN 0.457 nan 8.290 nan 0.000 0.416 229 A N -0.967 121.866 122.820 0.021 0.000 2.019 229 A HA -0.147 4.170 4.320 -0.005 0.000 0.219 229 A C 2.202 179.795 177.584 0.016 0.000 1.164 229 A CA 1.399 53.449 52.037 0.021 0.000 0.644 229 A CB -0.591 18.419 19.000 0.018 0.000 0.805 229 A HN 0.377 nan 8.150 nan 0.000 0.449 230 K N -0.379 120.029 120.400 0.012 0.000 2.459 230 K HA 0.165 4.482 4.320 -0.005 0.000 0.193 230 K C 0.125 176.729 176.600 0.007 0.000 1.030 230 K CA -0.037 56.255 56.287 0.008 0.000 1.026 230 K CB -0.327 32.177 32.500 0.006 0.000 0.809 230 K HN 0.500 nan 8.250 nan 0.000 0.504 231 L N 1.845 123.073 121.223 0.009 0.000 2.439 231 L HA 0.119 4.456 4.340 -0.005 0.000 0.269 231 L C 0.551 177.421 176.870 -0.000 0.000 1.179 231 L CA -0.176 54.667 54.840 0.005 0.000 0.828 231 L CB 0.438 42.503 42.059 0.011 0.000 1.106 231 L HN -0.085 nan 8.230 nan 0.000 0.467 232 R N 2.219 122.712 120.500 -0.012 0.000 2.459 232 R HA 0.306 4.643 4.340 -0.005 0.000 0.281 232 R C -2.268 174.013 176.300 -0.032 0.000 1.050 232 R CA -1.459 54.629 56.100 -0.020 0.000 1.055 232 R CB 0.451 30.733 30.300 -0.029 0.000 1.045 232 R HN 0.329 nan 8.270 nan 0.000 0.495 233 P HA -0.055 nan 4.420 nan 0.000 0.266 233 P C -0.611 176.622 177.300 -0.112 0.000 1.193 233 P CA 0.359 63.440 63.100 -0.032 0.000 0.770 233 P CB 0.883 32.578 31.700 -0.008 0.000 0.836 234 A N 1.054 123.742 122.820 -0.221 0.000 2.229 234 A HA 0.205 4.522 4.320 -0.005 0.000 0.211 234 A C 0.966 178.120 177.584 -0.716 0.000 1.193 234 A CA 0.556 52.279 52.037 -0.524 0.000 0.879 234 A CB -0.499 18.058 19.000 -0.738 0.000 0.911 234 A HN 0.480 nan 8.150 nan 0.000 0.492 235 F N -0.595 119.317 119.950 -0.063 0.000 2.619 235 F HA 0.258 4.783 4.527 -0.004 0.000 0.281 235 F C 0.334 176.096 175.800 -0.064 0.000 1.065 235 F CA -0.297 57.657 58.000 -0.077 0.000 1.304 235 F CB 0.543 39.476 39.000 -0.112 0.000 1.059 235 F HN 0.080 nan 8.300 nan 0.000 0.648 236 D N 0.681 121.143 120.400 0.104 0.000 2.441 236 D HA 0.171 4.808 4.640 -0.005 0.000 0.231 236 D C 0.974 177.280 176.300 0.011 0.000 1.073 236 D CA -0.096 53.926 54.000 0.036 0.000 0.850 236 D CB 1.295 42.100 40.800 0.009 0.000 1.062 236 D HN -0.268 nan 8.370 nan 0.000 0.524 237 K N 2.157 122.559 120.400 0.003 0.000 2.207 237 K HA -0.221 4.096 4.320 -0.005 0.000 0.208 237 K C 0.781 177.379 176.600 -0.004 0.000 1.046 237 K CA 1.461 57.744 56.287 -0.006 0.000 0.929 237 K CB -0.101 32.397 32.500 -0.003 0.000 0.720 237 K HN 0.737 nan 8.250 nan 0.000 0.463 238 E N -1.411 118.789 120.200 0.000 0.000 3.167 238 E HA 0.333 4.680 4.350 -0.005 0.000 0.210 238 E C 0.622 177.223 176.600 0.002 0.000 1.004 238 E CA -0.353 56.047 56.400 0.001 0.000 1.256 238 E CB 0.384 30.085 29.700 0.001 0.000 1.193 238 E HN 0.105 nan 8.360 nan 0.000 0.448 239 G N 0.077 108.880 108.800 0.005 0.000 2.829 239 G HA2 0.180 4.137 3.960 -0.005 0.000 0.173 239 G HA3 0.180 4.137 3.960 -0.005 0.000 0.173 239 G C 0.456 175.364 174.900 0.015 0.000 1.476 239 G CA 0.284 45.388 45.100 0.007 0.000 1.072 239 G HN 0.160 nan 8.290 nan 0.000 0.577 240 T N -1.517 113.052 114.554 0.024 0.000 3.073 240 T HA 0.226 4.573 4.350 -0.005 0.000 0.264 240 T C 0.135 174.871 174.700 0.060 0.000 0.893 240 T CA -0.140 61.980 62.100 0.033 0.000 0.863 240 T CB 0.290 69.169 68.868 0.019 0.000 1.247 240 T HN 0.150 nan 8.240 nan 0.000 0.546 241 V N 3.826 123.791 119.914 0.086 0.000 2.498 241 V HA 0.592 4.709 4.120 -0.005 0.000 0.279 241 V C 0.637 176.839 176.094 0.181 0.000 1.048 241 V CA -0.261 62.138 62.300 0.165 0.000 0.967 241 V CB 1.072 33.001 31.823 0.177 0.000 0.988 241 V HN 0.593 nan 8.190 nan 0.000 0.473 242 T N 1.359 116.017 114.554 0.172 0.000 2.831 242 T HA 0.678 5.025 4.350 -0.005 0.000 0.287 242 T C 1.012 175.783 174.700 0.119 0.000 1.070 242 T CA -0.052 62.098 62.100 0.084 0.000 1.010 242 T CB 1.880 70.781 68.868 0.054 0.000 1.264 242 T HN 0.614 nan 8.240 nan 0.000 0.532 243 A N 0.127 122.972 122.820 0.042 0.000 1.972 243 A HA 0.221 4.538 4.320 -0.005 0.000 0.219 243 A C 2.269 179.918 177.584 0.108 0.000 1.169 243 A CA 1.943 54.023 52.037 0.072 0.000 0.635 243 A CB -1.619 17.398 19.000 0.027 0.000 0.810 243 A HN 1.127 nan 8.150 nan 0.000 0.446 244 G N 0.922 109.772 108.800 0.084 0.000 2.402 244 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.216 244 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.216 244 G C 1.083 176.046 174.900 0.105 0.000 1.162 244 G CA 1.085 46.230 45.100 0.075 0.000 0.777 244 G HN 0.778 nan 8.290 nan 0.000 0.539 245 N N 0.423 119.208 118.700 0.141 0.000 2.276 245 N HA 0.471 5.208 4.740 -0.005 0.000 0.212 245 N C 0.204 175.850 175.510 0.227 0.000 1.127 245 N CA 0.297 53.452 53.050 0.176 0.000 0.834 245 N CB 0.386 38.972 38.487 0.166 0.000 1.014 245 N HN 0.338 nan 8.380 nan 0.000 0.491 246 A N -0.157 122.800 122.820 0.227 0.000 2.354 246 A HA 0.723 5.041 4.320 -0.005 0.000 0.321 246 A C 0.242 177.851 177.584 0.041 0.000 1.125 246 A CA -0.572 51.567 52.037 0.169 0.000 0.799 246 A CB 0.849 20.063 19.000 0.357 0.000 1.293 246 A HN 0.374 nan 8.150 nan 0.000 0.452 247 S N 0.273 115.887 115.700 -0.143 0.000 2.608 247 S HA 0.613 5.080 4.470 -0.005 0.000 0.261 247 S C 0.666 175.298 174.600 0.053 0.000 1.314 247 S CA 0.087 58.272 58.200 -0.024 0.000 0.992 247 S CB 0.811 63.914 63.200 -0.162 0.000 0.935 247 S HN 1.516 nan 8.310 nan 0.000 0.564 248 G N -0.333 108.482 108.800 0.026 0.000 2.782 248 G HA2 0.588 4.545 3.960 -0.005 0.000 0.201 248 G HA3 0.588 4.545 3.960 -0.005 0.000 0.201 248 G C -0.976 173.790 174.900 -0.223 0.000 1.374 248 G CA -1.192 43.813 45.100 -0.159 0.000 1.039 248 G HN 0.735 nan 8.290 nan 0.000 0.576 249 L N 0.806 121.820 121.223 -0.349 0.000 2.305 249 L HA 0.496 4.833 4.340 -0.005 0.000 0.284 249 L C -0.677 176.031 176.870 -0.269 0.000 1.013 249 L CA -0.534 54.067 54.840 -0.399 0.000 0.819 249 L CB 1.556 43.083 42.059 -0.886 0.000 1.227 249 L HN 0.454 nan 8.230 nan 0.000 0.417 250 N N 1.052 119.653 118.700 -0.166 0.000 2.853 250 N HA 0.550 5.288 4.740 -0.005 0.000 0.258 250 N C -1.856 173.652 175.510 -0.004 0.000 1.444 250 N CA -0.911 52.086 53.050 -0.089 0.000 0.837 250 N CB 1.916 40.308 38.487 -0.160 0.000 1.489 250 N HN 0.389 nan 8.380 nan 0.000 0.529 251 D N -0.547 119.880 120.400 0.045 0.000 2.780 251 D HA 0.725 5.362 4.640 -0.005 0.000 0.242 251 D C -0.365 176.006 176.300 0.119 0.000 1.135 251 D CA -0.325 53.728 54.000 0.088 0.000 0.859 251 D CB 1.930 42.837 40.800 0.178 0.000 1.530 251 D HN 0.649 nan 8.370 nan 0.000 0.493 252 G N -0.602 108.201 108.800 0.006 0.000 2.349 252 G HA2 0.663 4.621 3.960 -0.005 0.000 0.294 252 G HA3 0.663 4.621 3.960 -0.005 0.000 0.294 252 G C -1.959 172.874 174.900 -0.112 0.000 1.380 252 G CA -0.270 44.808 45.100 -0.036 0.000 0.811 252 G HN 0.618 nan 8.290 nan 0.000 0.519 253 A N -1.320 121.431 122.820 -0.115 0.000 2.587 253 A HA 1.130 5.447 4.320 -0.005 0.000 0.293 253 A C -0.441 177.111 177.584 -0.052 0.000 1.087 253 A CA 0.143 52.122 52.037 -0.097 0.000 0.692 253 A CB 1.640 20.560 19.000 -0.134 0.000 1.291 253 A HN 2.614 nan 8.150 nan 0.000 0.407 254 A N -0.316 122.482 122.820 -0.037 0.000 2.555 254 A HA 0.954 5.272 4.320 -0.005 0.000 0.297 254 A C -0.521 177.057 177.584 -0.010 0.000 1.060 254 A CA 0.283 52.316 52.037 -0.008 0.000 0.710 254 A CB 0.791 19.795 19.000 0.006 0.000 1.282 254 A HN 2.693 nan 8.150 nan 0.000 0.399 255 A N 0.336 123.163 122.820 0.012 0.000 2.568 255 A HA 1.087 5.405 4.320 -0.005 0.000 0.291 255 A C -0.508 177.090 177.584 0.024 0.000 1.159 255 A CA -0.115 51.922 52.037 -0.000 0.000 0.679 255 A CB 0.952 19.941 19.000 -0.019 0.000 1.285 255 A HN 2.685 nan 8.150 nan 0.000 0.428 256 A N -0.463 122.356 122.820 -0.001 0.000 2.515 256 A HA 0.721 5.039 4.320 -0.005 0.000 0.298 256 A C -1.436 176.143 177.584 -0.008 0.000 1.059 256 A CA -0.351 51.690 52.037 0.007 0.000 0.698 256 A CB 1.247 20.243 19.000 -0.006 0.000 1.289 256 A HN 1.750 nan 8.150 nan 0.000 0.404 257 L N 2.675 123.899 121.223 0.002 0.000 2.307 257 L HA 0.661 4.999 4.340 -0.005 0.000 0.284 257 L C -1.394 175.470 176.870 -0.010 0.000 1.023 257 L CA -0.734 54.103 54.840 -0.005 0.000 0.810 257 L CB 0.889 42.952 42.059 0.006 0.000 1.231 257 L HN 0.575 nan 8.230 nan 0.000 0.423 258 L N 6.117 127.331 121.223 -0.016 0.000 2.333 258 L HA 0.718 5.056 4.340 -0.005 0.000 0.269 258 L C -0.096 176.770 176.870 -0.007 0.000 1.010 258 L CA -0.523 54.309 54.840 -0.014 0.000 0.818 258 L CB 1.491 43.536 42.059 -0.023 0.000 1.306 258 L HN 0.885 nan 8.230 nan 0.000 0.430 259 M N -0.407 119.191 119.600 -0.003 0.000 2.956 259 M HA 0.451 4.928 4.480 -0.005 0.000 0.272 259 M C -0.490 175.812 176.300 0.004 0.000 1.132 259 M CA -0.713 54.588 55.300 0.002 0.000 0.805 259 M CB 1.915 34.517 32.600 0.003 0.000 1.639 259 M HN 0.449 nan 8.290 nan 0.000 0.520 260 S N -0.175 115.530 115.700 0.008 0.000 2.573 260 S HA 0.109 4.576 4.470 -0.005 0.000 0.277 260 S C 0.681 175.287 174.600 0.010 0.000 1.346 260 S CA 0.579 58.785 58.200 0.010 0.000 1.034 260 S CB 1.144 64.351 63.200 0.012 0.000 0.879 260 S HN 0.980 nan 8.310 nan 0.000 0.528 261 E N 2.027 122.234 120.200 0.012 0.000 2.118 261 E HA -0.173 4.174 4.350 -0.005 0.000 0.195 261 E C 2.121 178.728 176.600 0.011 0.000 0.992 261 E CA 1.302 57.709 56.400 0.012 0.000 0.804 261 E CB -0.612 29.098 29.700 0.016 0.000 0.741 261 E HN 0.876 nan 8.360 nan 0.000 0.458 262 A N 0.774 123.601 122.820 0.012 0.000 1.933 262 A HA -0.231 4.087 4.320 -0.005 0.000 0.218 262 A C 2.020 179.609 177.584 0.009 0.000 1.175 262 A CA 1.750 53.793 52.037 0.011 0.000 0.628 262 A CB -0.543 18.464 19.000 0.011 0.000 0.814 262 A HN 0.408 nan 8.150 nan 0.000 0.444 263 E N 0.123 120.328 120.200 0.009 0.000 2.047 263 E HA -0.024 4.323 4.350 -0.005 0.000 0.191 263 E C 2.005 178.610 176.600 0.008 0.000 0.987 263 E CA 1.391 57.796 56.400 0.008 0.000 0.799 263 E CB -0.385 29.320 29.700 0.008 0.000 0.752 263 E HN 0.447 nan 8.360 nan 0.000 0.449 264 A N 0.290 123.114 122.820 0.007 0.000 1.902 264 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 264 A C 2.434 180.022 177.584 0.007 0.000 1.181 264 A CA 1.893 53.934 52.037 0.006 0.000 0.623 264 A CB -1.130 17.873 19.000 0.004 0.000 0.818 264 A HN 0.355 nan 8.150 nan 0.000 0.443 265 S N -0.536 115.169 115.700 0.007 0.000 2.359 265 S HA -0.224 4.243 4.470 -0.005 0.000 0.224 265 S C 2.186 176.791 174.600 0.007 0.000 1.035 265 S CA 1.615 59.819 58.200 0.008 0.000 1.018 265 S CB -0.369 62.836 63.200 0.009 0.000 0.876 265 S HN 0.627 nan 8.310 nan 0.000 0.448 266 R N 0.147 120.652 120.500 0.008 0.000 2.127 266 R HA 0.004 4.341 4.340 -0.005 0.000 0.238 266 R C 2.396 178.700 176.300 0.007 0.000 1.134 266 R CA 1.436 57.541 56.100 0.007 0.000 0.975 266 R CB -0.241 30.063 30.300 0.007 0.000 0.865 266 R HN 0.386 nan 8.270 nan 0.000 0.447 267 R N -0.675 119.829 120.500 0.007 0.000 2.297 267 R HA 0.070 4.407 4.340 -0.005 0.000 0.197 267 R C 0.947 177.251 176.300 0.008 0.000 0.943 267 R CA 0.540 56.645 56.100 0.008 0.000 1.038 267 R CB 0.521 30.826 30.300 0.008 0.000 0.957 267 R HN 0.386 nan 8.270 nan 0.000 0.484 268 G N 1.415 110.219 108.800 0.007 0.000 2.147 268 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.244 268 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.244 268 G C 0.099 175.003 174.900 0.007 0.000 1.005 268 G CA -0.211 44.893 45.100 0.007 0.000 0.713 268 G HN 0.230 nan 8.290 nan 0.000 0.515 269 I N 0.314 120.888 120.570 0.007 0.000 2.395 269 I HA 0.306 4.474 4.170 -0.005 0.000 0.289 269 I C 0.670 176.789 176.117 0.003 0.000 1.023 269 I CA -0.515 60.788 61.300 0.006 0.000 1.350 269 I CB 1.488 39.491 38.000 0.005 0.000 1.409 269 I HN 0.148 nan 8.210 nan 0.000 0.507 270 Q N 9.338 129.138 119.800 0.001 0.000 2.465 270 Q HA 0.380 4.717 4.340 -0.005 0.000 0.237 270 Q C -2.483 173.508 176.000 -0.015 0.000 1.051 270 Q CA -1.823 53.978 55.803 -0.004 0.000 0.874 270 Q CB 0.744 29.481 28.738 -0.002 0.000 1.207 270 Q HN 0.234 nan 8.270 nan 0.000 0.508 271 P HA -0.002 nan 4.420 nan 0.000 0.272 271 P C 0.039 177.306 177.300 -0.056 0.000 1.230 271 P CA -0.523 62.559 63.100 -0.031 0.000 0.788 271 P CB 0.754 32.443 31.700 -0.018 0.000 0.949 272 L N 0.041 121.209 121.223 -0.091 0.000 2.376 272 L HA 0.250 4.587 4.340 -0.005 0.000 0.219 272 L C 1.267 178.082 176.870 -0.092 0.000 1.133 272 L CA 1.301 56.052 54.840 -0.149 0.000 0.816 272 L CB -1.651 40.252 42.059 -0.260 0.000 0.933 272 L HN 0.735 nan 8.230 nan 0.000 0.449 273 G N -1.047 107.726 108.800 -0.046 0.000 2.325 273 G HA2 0.246 4.203 3.960 -0.005 0.000 0.297 273 G HA3 0.246 4.203 3.960 -0.005 0.000 0.297 273 G C -1.285 173.622 174.900 0.012 0.000 1.448 273 G CA -0.946 44.149 45.100 -0.008 0.000 0.838 273 G HN -0.039 nan 8.290 nan 0.000 0.579 274 R N 0.093 120.617 120.500 0.040 0.000 2.393 274 R HA 0.638 4.975 4.340 -0.005 0.000 0.310 274 R C -0.313 176.019 176.300 0.053 0.000 0.968 274 R CA -0.852 55.275 56.100 0.045 0.000 0.867 274 R CB 0.844 31.179 30.300 0.059 0.000 1.124 274 R HN 0.410 nan 8.270 nan 0.000 0.450 275 I N 6.549 127.141 120.570 0.036 0.000 2.308 275 I HA -0.001 4.166 4.170 -0.005 0.000 0.293 275 I C 1.568 177.700 176.117 0.024 0.000 1.078 275 I CA -0.258 61.064 61.300 0.037 0.000 1.292 275 I CB 1.480 39.500 38.000 0.034 0.000 1.423 275 I HN 0.623 nan 8.210 nan 0.000 0.493 276 V N 4.006 123.910 119.914 -0.016 0.000 2.488 276 V HA 0.047 4.164 4.120 -0.005 0.000 0.246 276 V C 0.833 176.850 176.094 -0.129 0.000 1.046 276 V CA 1.603 63.840 62.300 -0.104 0.000 1.053 276 V CB 0.129 31.812 31.823 -0.234 0.000 0.679 276 V HN 0.806 nan 8.190 nan 0.000 0.458 277 S N -0.943 114.697 115.700 -0.099 0.000 2.611 277 S HA 0.631 5.099 4.470 -0.005 0.000 0.268 277 S C -1.326 173.340 174.600 0.109 0.000 1.156 277 S CA -0.276 57.894 58.200 -0.049 0.000 0.817 277 S CB 1.416 64.496 63.200 -0.202 0.000 1.122 277 S HN 1.373 nan 8.310 nan 0.000 0.466 278 W N -0.014 121.247 121.300 -0.066 0.000 3.074 278 W HA 0.854 5.509 4.660 -0.009 0.000 0.332 278 W C -1.621 174.887 176.519 -0.019 0.000 1.253 278 W CA -0.896 56.431 57.345 -0.030 0.000 1.180 278 W CB 0.994 30.447 29.460 -0.011 0.000 1.445 278 W HN 1.425 nan 8.180 nan 0.000 0.573 279 A N 1.167 123.832 122.820 -0.258 0.000 2.606 279 A HA 0.724 5.041 4.320 -0.005 0.000 0.293 279 A C -1.554 175.956 177.584 -0.124 0.000 1.082 279 A CA -0.538 51.174 52.037 -0.542 0.000 0.685 279 A CB 1.806 20.621 19.000 -0.308 0.000 1.284 279 A HN 0.774 nan 8.150 nan 0.000 0.408 280 T N 0.385 114.833 114.554 -0.177 0.000 2.971 280 T HA 0.642 4.989 4.350 -0.005 0.000 0.304 280 T C -1.533 173.171 174.700 0.006 0.000 1.038 280 T CA -0.254 61.895 62.100 0.081 0.000 1.007 280 T CB 0.956 70.003 68.868 0.299 0.000 1.055 280 T HN 1.181 nan 8.240 nan 0.000 0.451 281 V N 2.927 122.859 119.914 0.029 0.000 3.049 281 V HA 0.877 4.994 4.120 -0.005 0.000 0.309 281 V C 0.699 176.812 176.094 0.032 0.000 1.148 281 V CA -0.791 61.515 62.300 0.011 0.000 0.990 281 V CB 2.334 34.153 31.823 -0.007 0.000 1.039 281 V HN 1.059 nan 8.190 nan 0.000 0.430 282 G N 0.587 109.402 108.800 0.024 0.000 2.461 282 G HA2 0.804 4.762 3.960 -0.005 0.000 0.329 282 G HA3 0.804 4.762 3.960 -0.005 0.000 0.329 282 G C -0.765 174.150 174.900 0.024 0.000 1.170 282 G CA -0.268 44.849 45.100 0.030 0.000 0.935 282 G HN 1.264 nan 8.290 nan 0.000 0.492 283 V N -2.197 117.736 119.914 0.031 0.000 3.202 283 V HA 0.591 4.708 4.120 -0.005 0.000 0.306 283 V C -0.758 175.355 176.094 0.033 0.000 1.283 283 V CA -1.290 61.029 62.300 0.032 0.000 1.065 283 V CB 1.700 33.550 31.823 0.046 0.000 1.079 283 V HN 0.613 nan 8.190 nan 0.000 0.448 284 D N 1.645 122.066 120.400 0.035 0.000 2.487 284 D HA 0.215 4.852 4.640 -0.005 0.000 0.243 284 D C -1.634 174.712 176.300 0.078 0.000 1.154 284 D CA -1.200 52.826 54.000 0.043 0.000 0.876 284 D CB 1.772 42.594 40.800 0.037 0.000 1.161 284 D HN 0.385 nan 8.370 nan 0.000 0.478 285 P HA -0.167 nan 4.420 nan 0.000 0.218 285 P C 0.934 178.352 177.300 0.197 0.000 1.146 285 P CA 1.479 64.707 63.100 0.213 0.000 0.820 285 P CB 0.221 32.136 31.700 0.358 0.000 0.778 286 K N -0.634 119.820 120.400 0.090 0.000 2.211 286 K HA -0.018 4.299 4.320 -0.005 0.000 0.203 286 K C 0.842 177.453 176.600 0.018 0.000 1.050 286 K CA 1.267 57.542 56.287 -0.021 0.000 0.945 286 K CB -0.142 32.241 32.500 -0.194 0.000 0.732 286 K HN 0.154 nan 8.250 nan 0.000 0.451 287 V N -0.334 119.601 119.914 0.034 0.000 2.699 287 V HA 0.147 4.264 4.120 -0.005 0.000 0.311 287 V C 0.797 176.918 176.094 0.045 0.000 1.160 287 V CA -0.583 61.735 62.300 0.030 0.000 1.313 287 V CB 0.148 32.003 31.823 0.053 0.000 1.553 287 V HN 0.135 nan 8.190 nan 0.000 0.630 288 M N 0.653 120.290 119.600 0.061 0.000 2.358 288 M HA 0.223 4.701 4.480 -0.005 0.000 0.264 288 M C 1.727 178.064 176.300 0.062 0.000 1.064 288 M CA 2.370 57.716 55.300 0.077 0.000 1.093 288 M CB -1.142 31.522 32.600 0.107 0.000 1.401 288 M HN 0.323 nan 8.290 nan 0.000 0.440 289 G N 0.189 109.014 108.800 0.042 0.000 2.535 289 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.218 289 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.218 289 G C 1.482 176.372 174.900 -0.017 0.000 1.122 289 G CA 1.113 46.230 45.100 0.028 0.000 0.769 289 G HN 0.706 nan 8.290 nan 0.000 0.549 290 T N -2.422 112.128 114.554 -0.008 0.000 3.129 290 T HA 0.256 4.603 4.350 -0.005 0.000 0.251 290 T C 2.265 176.975 174.700 0.017 0.000 1.117 290 T CA 0.904 62.996 62.100 -0.013 0.000 1.034 290 T CB 0.409 69.311 68.868 0.056 0.000 0.968 290 T HN 0.126 nan 8.240 nan 0.000 0.526 291 G N 2.839 111.660 108.800 0.034 0.000 2.476 291 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.218 291 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.218 291 G C -0.574 174.355 174.900 0.048 0.000 1.164 291 G CA 0.688 45.817 45.100 0.048 0.000 0.768 291 G HN 0.459 nan 8.290 nan 0.000 0.560 292 P HA -0.079 nan 4.420 nan 0.000 0.218 292 P C 1.762 179.088 177.300 0.043 0.000 1.146 292 P CA 0.683 63.827 63.100 0.073 0.000 0.813 292 P CB -0.030 31.726 31.700 0.093 0.000 0.778 293 I N 0.499 121.069 120.570 -0.001 0.000 2.058 293 I HA -0.179 3.989 4.170 -0.005 0.000 0.235 293 I C -0.384 175.726 176.117 -0.012 0.000 1.053 293 I CA 2.088 63.370 61.300 -0.030 0.000 1.313 293 I CB -2.116 35.877 38.000 -0.010 0.000 1.039 293 I HN 0.034 nan 8.210 nan 0.000 0.396 294 P HA -0.172 nan 4.420 nan 0.000 0.216 294 P C 1.374 178.674 177.300 0.000 0.000 1.153 294 P CA 2.134 65.234 63.100 0.001 0.000 0.848 294 P CB -0.105 31.599 31.700 0.006 0.000 0.787 295 A N 0.150 122.981 122.820 0.019 0.000 1.902 295 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 295 A C 2.442 180.049 177.584 0.037 0.000 1.181 295 A CA 2.211 54.263 52.037 0.024 0.000 0.623 295 A CB -1.506 17.531 19.000 0.062 0.000 0.818 295 A HN 0.196 nan 8.150 nan 0.000 0.443 296 S N -0.236 115.506 115.700 0.069 0.000 2.368 296 S HA -0.146 4.321 4.470 -0.005 0.000 0.224 296 S C 2.018 176.658 174.600 0.067 0.000 1.029 296 S CA 1.301 59.568 58.200 0.112 0.000 0.988 296 S CB -0.335 62.983 63.200 0.197 0.000 0.838 296 S HN 0.601 nan 8.310 nan 0.000 0.462 297 R N 1.251 121.761 120.500 0.017 0.000 2.091 297 R HA -0.085 4.252 4.340 -0.005 0.000 0.238 297 R C 2.345 178.639 176.300 -0.010 0.000 1.136 297 R CA 1.425 57.527 56.100 0.003 0.000 0.959 297 R CB -0.251 30.038 30.300 -0.018 0.000 0.856 297 R HN 0.141 nan 8.270 nan 0.000 0.437 298 K N 1.079 121.460 120.400 -0.031 0.000 2.097 298 K HA -0.006 4.312 4.320 -0.005 0.000 0.205 298 K C 1.789 178.328 176.600 -0.101 0.000 1.050 298 K CA 1.672 57.915 56.287 -0.073 0.000 0.938 298 K CB -0.351 32.091 32.500 -0.095 0.000 0.718 298 K HN 0.138 nan 8.250 nan 0.000 0.442 299 A N 0.749 123.524 122.820 -0.075 0.000 1.930 299 A HA -0.049 4.268 4.320 -0.005 0.000 0.217 299 A C 2.278 179.801 177.584 -0.101 0.000 1.175 299 A CA 1.404 53.383 52.037 -0.096 0.000 0.627 299 A CB -0.600 18.387 19.000 -0.020 0.000 0.815 299 A HN 0.313 nan 8.150 nan 0.000 0.443 300 L N -0.760 120.456 121.223 -0.012 0.000 2.046 300 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 300 L C 2.704 179.557 176.870 -0.028 0.000 1.077 300 L CA 1.842 56.701 54.840 0.032 0.000 0.747 300 L CB -0.468 41.677 42.059 0.143 0.000 0.896 300 L HN 0.621 nan 8.230 nan 0.000 0.432 301 E N 0.551 120.732 120.200 -0.031 0.000 2.085 301 E HA -0.263 4.084 4.350 -0.005 0.000 0.194 301 E C 2.312 178.858 176.600 -0.090 0.000 0.994 301 E CA 1.293 57.668 56.400 -0.043 0.000 0.801 301 E CB 0.054 29.729 29.700 -0.041 0.000 0.743 301 E HN 0.371 nan 8.360 nan 0.000 0.453 302 R N -0.338 120.081 120.500 -0.135 0.000 2.148 302 R HA -0.045 4.292 4.340 -0.005 0.000 0.227 302 R C 2.208 178.377 176.300 -0.218 0.000 1.103 302 R CA 0.953 56.955 56.100 -0.164 0.000 0.983 302 R CB -0.102 30.078 30.300 -0.199 0.000 0.874 302 R HN 0.173 nan 8.270 nan 0.000 0.451 303 A N -0.256 122.365 122.820 -0.332 0.000 2.123 303 A HA 0.165 4.482 4.320 -0.005 0.000 0.214 303 A C 1.464 178.788 177.584 -0.434 0.000 1.152 303 A CA 0.911 52.590 52.037 -0.597 0.000 0.728 303 A CB -0.039 18.224 19.000 -1.228 0.000 0.814 303 A HN 0.421 nan 8.150 nan 0.000 0.464 304 G N -2.898 105.796 108.800 -0.177 0.000 2.137 304 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.237 304 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.237 304 G C -0.313 174.733 174.900 0.243 0.000 1.002 304 G CA 0.178 45.293 45.100 0.025 0.000 0.702 304 G HN 0.363 nan 8.290 nan 0.000 0.515 305 W N 0.529 121.844 121.300 0.024 0.000 2.578 305 W HA 0.715 5.373 4.660 -0.003 0.000 0.346 305 W C 0.545 177.086 176.519 0.036 0.000 1.075 305 W CA -1.775 55.590 57.345 0.033 0.000 1.233 305 W CB 0.867 30.354 29.460 0.044 0.000 1.358 305 W HN -0.033 nan 8.180 nan 0.000 0.574 306 K N 1.745 122.307 120.400 0.269 0.000 2.098 306 K HA 0.307 4.624 4.320 -0.005 0.000 0.261 306 K C 1.319 178.028 176.600 0.181 0.000 0.987 306 K CA -0.716 55.669 56.287 0.163 0.000 0.916 306 K CB 1.649 34.208 32.500 0.099 0.000 1.039 306 K HN 0.322 nan 8.250 nan 0.000 0.455 307 I N 1.282 121.947 120.570 0.159 0.000 2.194 307 I HA -0.284 3.883 4.170 -0.005 0.000 0.246 307 I C 2.048 178.275 176.117 0.184 0.000 1.093 307 I CA 1.763 63.181 61.300 0.197 0.000 1.355 307 I CB -0.334 37.744 38.000 0.129 0.000 1.046 307 I HN 0.917 nan 8.210 nan 0.000 0.413 308 G N -0.281 108.588 108.800 0.114 0.000 2.534 308 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.217 308 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.217 308 G C 1.129 176.042 174.900 0.022 0.000 1.128 308 G CA 0.451 45.596 45.100 0.074 0.000 0.784 308 G HN 0.320 nan 8.290 nan 0.000 0.542 309 D N 0.263 120.659 120.400 -0.006 0.000 2.317 309 D HA 0.034 4.672 4.640 -0.005 0.000 0.211 309 D C 1.297 177.476 176.300 -0.202 0.000 0.966 309 D CA 0.032 53.947 54.000 -0.143 0.000 0.876 309 D CB 0.154 40.799 40.800 -0.260 0.000 0.927 309 D HN 0.251 nan 8.370 nan 0.000 0.519 310 L N 1.418 122.602 121.223 -0.065 0.000 2.456 310 L HA 0.016 4.353 4.340 -0.005 0.000 0.272 310 L C 1.293 178.118 176.870 -0.075 0.000 1.189 310 L CA 0.088 54.890 54.840 -0.064 0.000 0.846 310 L CB 0.725 42.834 42.059 0.083 0.000 1.111 310 L HN -0.192 nan 8.230 nan 0.000 0.475 311 D N 1.693 122.033 120.400 -0.100 0.000 2.380 311 D HA 0.212 4.850 4.640 -0.005 0.000 0.212 311 D C -0.131 176.125 176.300 -0.073 0.000 1.021 311 D CA 0.616 54.567 54.000 -0.082 0.000 0.884 311 D CB 0.991 41.735 40.800 -0.093 0.000 1.001 311 D HN 0.151 nan 8.370 nan 0.000 0.506 312 L N 0.244 121.420 121.223 -0.079 0.000 2.518 312 L HA 0.421 4.758 4.340 -0.005 0.000 0.257 312 L C -1.690 175.093 176.870 -0.145 0.000 0.980 312 L CA -0.716 54.065 54.840 -0.098 0.000 0.837 312 L CB 2.591 44.613 42.059 -0.062 0.000 1.410 312 L HN -0.341 nan 8.230 nan 0.000 0.410 313 V N 2.265 122.042 119.914 -0.227 0.000 2.971 313 V HA 0.625 4.742 4.120 -0.005 0.000 0.309 313 V C -1.206 174.742 176.094 -0.244 0.000 1.130 313 V CA -0.655 61.441 62.300 -0.340 0.000 0.964 313 V CB 2.260 33.579 31.823 -0.840 0.000 1.029 313 V HN 0.667 nan 8.190 nan 0.000 0.427 314 E N 2.700 122.804 120.200 -0.159 0.000 2.235 314 E HA 0.622 4.969 4.350 -0.005 0.000 0.252 314 E C -0.745 175.828 176.600 -0.046 0.000 0.886 314 E CA -0.319 56.039 56.400 -0.071 0.000 0.767 314 E CB 1.930 31.628 29.700 -0.003 0.000 1.205 314 E HN 0.784 nan 8.360 nan 0.000 0.421 315 A N 4.163 126.966 122.820 -0.029 0.000 2.316 315 A HA 0.309 4.626 4.320 -0.005 0.000 0.324 315 A C 0.125 177.748 177.584 0.064 0.000 1.375 315 A CA -0.749 51.324 52.037 0.061 0.000 0.882 315 A CB 0.068 19.147 19.000 0.132 0.000 1.152 315 A HN 0.459 nan 8.150 nan 0.000 0.512 316 N N 1.769 120.492 118.700 0.039 0.000 2.412 316 N HA 0.017 4.754 4.740 -0.005 0.000 0.254 316 N C -0.097 175.393 175.510 -0.032 0.000 1.232 316 N CA 0.635 53.679 53.050 -0.010 0.000 0.880 316 N CB 0.444 38.903 38.487 -0.047 0.000 1.076 316 N HN 0.618 nan 8.380 nan 0.000 0.458 317 E N 2.543 122.717 120.200 -0.044 0.000 1.964 317 E HA 0.207 4.554 4.350 -0.005 0.000 0.264 317 E C 0.410 176.889 176.600 -0.200 0.000 1.120 317 E CA -0.461 55.927 56.400 -0.020 0.000 1.061 317 E CB 0.274 30.054 29.700 0.134 0.000 1.190 317 E HN 0.656 nan 8.360 nan 0.000 0.459 318 A N 2.886 125.553 122.820 -0.255 0.000 1.845 318 A HA -0.035 4.282 4.320 -0.005 0.000 0.215 318 A C 0.344 177.496 177.584 -0.719 0.000 1.195 318 A CA 1.106 52.842 52.037 -0.502 0.000 0.616 318 A CB 0.077 18.938 19.000 -0.232 0.000 0.832 318 A HN 0.422 nan 8.150 nan 0.000 0.443 319 F N -3.880 116.046 119.950 -0.040 0.000 2.578 319 F HA 0.581 5.105 4.527 -0.005 0.000 0.311 319 F C 1.052 176.809 175.800 -0.071 0.000 1.094 319 F CA -0.397 57.594 58.000 -0.015 0.000 0.923 319 F CB 1.798 40.777 39.000 -0.034 0.000 1.230 319 F HN 0.113 nan 8.300 nan 0.000 0.450 320 A N 1.850 124.751 122.820 0.135 0.000 1.978 320 A HA -0.069 4.249 4.320 -0.005 0.000 0.220 320 A C 2.230 179.687 177.584 -0.212 0.000 1.170 320 A CA 2.149 54.121 52.037 -0.109 0.000 0.636 320 A CB -1.012 18.048 19.000 0.100 0.000 0.810 320 A HN 0.928 nan 8.150 nan 0.000 0.448 321 A N 0.283 123.080 122.820 -0.038 0.000 1.892 321 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 321 A C 2.150 179.614 177.584 -0.200 0.000 1.188 321 A CA 2.324 54.296 52.037 -0.108 0.000 0.631 321 A CB -0.637 18.318 19.000 -0.076 0.000 0.822 321 A HN 0.736 nan 8.150 nan 0.000 0.447 322 Q N -0.234 119.483 119.800 -0.139 0.000 2.123 322 Q HA 0.249 4.586 4.340 -0.005 0.000 0.199 322 Q C 1.887 177.730 176.000 -0.262 0.000 0.966 322 Q CA 1.948 57.636 55.803 -0.191 0.000 0.845 322 Q CB -1.054 27.651 28.738 -0.056 0.000 0.907 322 Q HN 0.465 nan 8.270 nan 0.000 0.439 323 A N 0.729 123.388 122.820 -0.268 0.000 1.883 323 A HA -0.186 4.132 4.320 -0.005 0.000 0.217 323 A C 2.387 179.717 177.584 -0.423 0.000 1.186 323 A CA 1.513 53.357 52.037 -0.322 0.000 0.624 323 A CB -1.273 17.473 19.000 -0.423 0.000 0.822 323 A HN 0.614 nan 8.150 nan 0.000 0.444 324 C N -0.994 117.957 119.300 -0.583 0.000 2.413 324 C HA -0.011 4.446 4.460 -0.005 0.000 0.276 324 C C 3.324 178.094 174.990 -0.367 0.000 1.248 324 C CA 0.838 59.612 59.018 -0.407 0.000 1.742 324 C CB -1.482 26.067 27.740 -0.318 0.000 2.017 324 C HN 0.708 nan 8.230 nan 0.000 0.481 325 A N 0.128 122.609 122.820 -0.565 0.000 1.883 325 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 325 A C 2.327 179.326 177.584 -0.975 0.000 1.186 325 A CA 2.301 53.658 52.037 -1.133 0.000 0.624 325 A CB -0.866 17.365 19.000 -1.282 0.000 0.822 325 A HN 0.364 nan 8.150 nan 0.000 0.444 326 V N 0.933 120.524 119.914 -0.539 0.000 2.295 326 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 326 V C 2.324 178.280 176.094 -0.229 0.000 1.049 326 V CA 2.268 64.385 62.300 -0.305 0.000 1.024 326 V CB -0.951 30.805 31.823 -0.113 0.000 0.648 326 V HN 0.574 nan 8.190 nan 0.000 0.447 327 N N -0.030 118.620 118.700 -0.083 0.000 2.166 327 N HA -0.173 4.564 4.740 -0.005 0.000 0.186 327 N C 1.803 177.269 175.510 -0.074 0.000 1.019 327 N CA 1.332 54.417 53.050 0.058 0.000 0.856 327 N CB -0.316 38.301 38.487 0.216 0.000 0.993 327 N HN 0.462 nan 8.380 nan 0.000 0.426 328 K N 0.875 121.216 120.400 -0.098 0.000 2.026 328 K HA -0.101 4.217 4.320 -0.005 0.000 0.208 328 K C 1.687 178.339 176.600 0.087 0.000 1.048 328 K CA 1.292 57.605 56.287 0.044 0.000 0.929 328 K CB -0.073 32.539 32.500 0.187 0.000 0.713 328 K HN 0.119 nan 8.250 nan 0.000 0.439 329 D N 0.223 120.661 120.400 0.064 0.000 2.097 329 D HA -0.148 4.489 4.640 -0.005 0.000 0.197 329 D C 1.980 178.225 176.300 -0.093 0.000 0.984 329 D CA 1.033 55.123 54.000 0.150 0.000 0.826 329 D CB 0.102 41.081 40.800 0.298 0.000 0.973 329 D HN 0.202 nan 8.370 nan 0.000 0.460 330 L N 0.130 121.149 121.223 -0.341 0.000 2.046 330 L HA -0.060 4.277 4.340 -0.005 0.000 0.208 330 L C 1.924 178.529 176.870 -0.441 0.000 1.077 330 L CA 1.248 55.737 54.840 -0.585 0.000 0.747 330 L CB -0.484 40.752 42.059 -1.372 0.000 0.896 330 L HN 0.349 nan 8.230 nan 0.000 0.432 331 G N -0.903 107.681 108.800 -0.359 0.000 2.143 331 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.248 331 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.248 331 G C -0.122 174.774 174.900 -0.006 0.000 0.991 331 G CA 0.174 45.206 45.100 -0.115 0.000 0.689 331 G HN 0.363 nan 8.290 nan 0.000 0.522 332 W N 0.467 121.794 121.300 0.046 0.000 2.126 332 W HA 0.617 5.274 4.660 -0.005 0.000 0.346 332 W C 0.156 176.699 176.519 0.040 0.000 1.279 332 W CA -2.296 55.074 57.345 0.041 0.000 1.259 332 W CB 0.237 29.723 29.460 0.044 0.000 1.133 332 W HN 0.107 nan 8.180 nan 0.000 0.592 333 D N 3.304 123.897 120.400 0.321 0.000 2.434 333 D HA 0.004 4.641 4.640 -0.005 0.000 0.252 333 D C -1.007 175.395 176.300 0.169 0.000 1.185 333 D CA -1.676 52.434 54.000 0.185 0.000 0.886 333 D CB 1.255 42.118 40.800 0.105 0.000 1.148 333 D HN 0.115 nan 8.370 nan 0.000 0.483 334 P HA -0.158 nan 4.420 nan 0.000 0.220 334 P C 1.252 178.580 177.300 0.048 0.000 1.148 334 P CA 0.947 64.130 63.100 0.138 0.000 0.803 334 P CB -0.033 31.762 31.700 0.158 0.000 0.782 335 S N 0.422 116.142 115.700 0.033 0.000 2.469 335 S HA -0.118 4.350 4.470 -0.005 0.000 0.238 335 S C 1.779 176.362 174.600 -0.029 0.000 0.998 335 S CA 0.936 59.135 58.200 -0.001 0.000 0.957 335 S CB -1.498 61.705 63.200 0.004 0.000 0.764 335 S HN 0.376 nan 8.310 nan 0.000 0.514 336 I N -1.090 119.451 120.570 -0.048 0.000 3.904 336 I HA 0.464 4.631 4.170 -0.005 0.000 0.333 336 I C -0.595 175.427 176.117 -0.159 0.000 1.361 336 I CA -0.576 60.671 61.300 -0.088 0.000 1.116 336 I CB 0.423 38.372 38.000 -0.084 0.000 1.028 336 I HN -0.025 nan 8.210 nan 0.000 0.398 337 V N 2.607 122.426 119.914 -0.160 0.000 2.398 337 V HA 0.327 4.444 4.120 -0.005 0.000 0.286 337 V C -0.006 176.026 176.094 -0.103 0.000 1.026 337 V CA -0.619 61.549 62.300 -0.219 0.000 0.868 337 V CB 0.833 32.510 31.823 -0.242 0.000 0.982 337 V HN 0.506 nan 8.190 nan 0.000 0.443 338 N N 2.810 121.459 118.700 -0.084 0.000 2.686 338 N HA -0.150 4.587 4.740 -0.005 0.000 0.261 338 N C 0.751 176.239 175.510 -0.037 0.000 1.001 338 N CA 0.726 53.758 53.050 -0.030 0.000 0.764 338 N CB -0.791 37.692 38.487 -0.007 0.000 0.898 338 N HN 0.489 nan 8.380 nan 0.000 0.544 339 V N -0.217 119.672 119.914 -0.041 0.000 2.759 339 V HA -0.139 3.978 4.120 -0.005 0.000 0.256 339 V C 1.351 177.420 176.094 -0.042 0.000 1.080 339 V CA 1.454 63.725 62.300 -0.048 0.000 1.101 339 V CB -0.069 31.725 31.823 -0.049 0.000 0.698 339 V HN 0.498 nan 8.190 nan 0.000 0.477 340 N N 0.262 118.958 118.700 -0.006 0.000 2.273 340 N HA 0.344 5.081 4.740 -0.005 0.000 0.231 340 N C 0.574 176.167 175.510 0.138 0.000 1.134 340 N CA 0.899 53.955 53.050 0.010 0.000 0.856 340 N CB 0.962 39.438 38.487 -0.019 0.000 1.068 340 N HN 0.491 nan 8.380 nan 0.000 0.510 341 G N -1.040 107.792 108.800 0.053 0.000 2.655 341 G HA2 0.166 4.123 3.960 -0.005 0.000 0.680 341 G HA3 0.166 4.123 3.960 -0.005 0.000 0.680 341 G C -0.314 174.612 174.900 0.043 0.000 1.302 341 G CA -0.587 44.531 45.100 0.030 0.000 0.872 341 G HN 0.491 nan 8.290 nan 0.000 0.540 342 G N -2.602 106.206 108.800 0.015 0.000 2.975 342 G HA2 0.816 4.773 3.960 -0.005 0.000 0.291 342 G HA3 0.816 4.773 3.960 -0.005 0.000 0.291 342 G C 1.072 175.992 174.900 0.032 0.000 1.334 342 G CA 1.099 46.218 45.100 0.032 0.000 0.843 342 G HN 2.055 nan 8.290 nan 0.000 0.548 343 A N -0.625 122.210 122.820 0.024 0.000 1.978 343 A HA -0.003 4.314 4.320 -0.005 0.000 0.220 343 A C 2.293 179.926 177.584 0.082 0.000 1.170 343 A CA 1.650 53.701 52.037 0.024 0.000 0.636 343 A CB -0.662 18.285 19.000 -0.089 0.000 0.810 343 A HN 0.554 nan 8.150 nan 0.000 0.448 344 I N -0.609 120.009 120.570 0.079 0.000 2.248 344 I HA -0.334 3.833 4.170 -0.005 0.000 0.248 344 I C 2.814 178.985 176.117 0.090 0.000 1.107 344 I CA 1.337 62.703 61.300 0.110 0.000 1.373 344 I CB -0.314 37.748 38.000 0.104 0.000 1.055 344 I HN 0.406 nan 8.210 nan 0.000 0.418 345 A N 0.426 123.264 122.820 0.030 0.000 1.911 345 A HA 0.085 4.402 4.320 -0.005 0.000 0.212 345 A C 2.192 179.804 177.584 0.047 0.000 1.189 345 A CA 0.667 52.677 52.037 -0.045 0.000 0.639 345 A CB -0.393 18.582 19.000 -0.042 0.000 0.839 345 A HN 0.305 nan 8.150 nan 0.000 0.449 346 I N -1.008 119.617 120.570 0.091 0.000 2.716 346 I HA 0.226 4.394 4.170 -0.005 0.000 0.259 346 I C 1.251 177.487 176.117 0.197 0.000 1.172 346 I CA 0.966 62.309 61.300 0.072 0.000 1.478 346 I CB -0.068 37.890 38.000 -0.071 0.000 1.104 346 I HN 0.510 nan 8.210 nan 0.000 0.439 347 G N 0.354 109.309 108.800 0.257 0.000 2.555 347 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.686 347 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.686 347 G C -0.931 174.021 174.900 0.087 0.000 1.275 347 G CA -0.746 44.413 45.100 0.099 0.000 0.871 347 G HN 0.300 nan 8.290 nan 0.000 0.603 348 H N 1.053 120.048 119.070 -0.125 0.000 2.439 348 H HA 0.501 5.054 4.556 -0.005 0.000 0.228 348 H C -2.347 172.927 175.328 -0.091 0.000 1.423 348 H CA -1.810 54.182 56.048 -0.094 0.000 1.386 348 H CB 1.111 30.805 29.762 -0.113 0.000 1.641 348 H HN 0.425 nan 8.280 nan 0.000 0.508 349 P HA 0.013 nan 4.420 nan 0.000 0.268 349 P C 1.794 178.966 177.300 -0.213 0.000 1.485 349 P CA -0.080 62.932 63.100 -0.146 0.000 1.102 349 P CB -0.322 31.343 31.700 -0.059 0.000 1.501 350 I N 1.802 122.138 120.570 -0.390 0.000 2.345 350 I HA -0.325 3.842 4.170 -0.005 0.000 0.228 350 I C 1.878 177.902 176.117 -0.156 0.000 0.960 350 I CA 2.501 63.568 61.300 -0.388 0.000 1.262 350 I CB -2.087 35.710 38.000 -0.338 0.000 0.969 350 I HN 0.230 nan 8.210 nan 0.000 0.385 351 G N -0.395 108.344 108.800 -0.101 0.000 2.509 351 G HA2 0.084 4.041 3.960 -0.005 0.000 0.218 351 G HA3 0.084 4.041 3.960 -0.005 0.000 0.218 351 G C 1.605 176.477 174.900 -0.047 0.000 1.124 351 G CA 0.860 45.925 45.100 -0.058 0.000 0.776 351 G HN 0.762 nan 8.290 nan 0.000 0.547 352 A N -0.136 122.654 122.820 -0.050 0.000 1.997 352 A HA 0.333 4.650 4.320 -0.005 0.000 0.212 352 A C 2.468 180.053 177.584 0.002 0.000 1.178 352 A CA 1.387 53.405 52.037 -0.032 0.000 0.698 352 A CB -0.398 18.577 19.000 -0.042 0.000 0.842 352 A HN 0.219 nan 8.150 nan 0.000 0.458 353 S N 0.031 115.749 115.700 0.031 0.000 2.393 353 S HA -0.252 4.215 4.470 -0.005 0.000 0.235 353 S C 2.046 176.690 174.600 0.073 0.000 1.061 353 S CA 2.017 60.275 58.200 0.097 0.000 1.129 353 S CB -0.714 62.635 63.200 0.250 0.000 1.011 353 S HN 0.801 nan 8.310 nan 0.000 0.436 354 G N 0.259 109.097 108.800 0.063 0.000 2.442 354 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.219 354 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.219 354 G C 1.469 176.390 174.900 0.036 0.000 1.141 354 G CA 1.105 46.236 45.100 0.051 0.000 0.763 354 G HN 0.662 nan 8.290 nan 0.000 0.554 355 A N -0.061 122.770 122.820 0.019 0.000 2.021 355 A HA 0.193 4.511 4.320 -0.005 0.000 0.216 355 A C 2.340 179.947 177.584 0.038 0.000 1.163 355 A CA 1.249 53.298 52.037 0.019 0.000 0.676 355 A CB -0.293 18.704 19.000 -0.005 0.000 0.818 355 A HN 0.218 nan 8.150 nan 0.000 0.453 356 R N 1.027 121.547 120.500 0.034 0.000 2.070 356 R HA -0.155 4.182 4.340 -0.005 0.000 0.233 356 R C 2.043 178.376 176.300 0.056 0.000 1.137 356 R CA 2.130 58.253 56.100 0.038 0.000 0.945 356 R CB -0.790 29.526 30.300 0.025 0.000 0.845 356 R HN 0.739 nan 8.270 nan 0.000 0.430 357 I N -1.618 118.985 120.570 0.054 0.000 2.454 357 I HA -0.187 3.980 4.170 -0.005 0.000 0.254 357 I C 2.365 178.525 176.117 0.073 0.000 1.156 357 I CA 1.184 62.520 61.300 0.061 0.000 1.433 357 I CB -0.419 37.611 38.000 0.049 0.000 1.082 357 I HN 0.082 nan 8.210 nan 0.000 0.432 358 L N 1.285 122.549 121.223 0.068 0.000 2.046 358 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 358 L C 2.489 179.419 176.870 0.099 0.000 1.077 358 L CA 1.598 56.478 54.840 0.067 0.000 0.747 358 L CB -0.580 41.509 42.059 0.050 0.000 0.896 358 L HN 0.425 nan 8.230 nan 0.000 0.432 359 N N -0.962 117.822 118.700 0.140 0.000 2.084 359 N HA -0.175 4.562 4.740 -0.005 0.000 0.190 359 N C 1.584 177.296 175.510 0.336 0.000 1.030 359 N CA 2.057 55.267 53.050 0.267 0.000 0.849 359 N CB -0.043 38.587 38.487 0.240 0.000 1.012 359 N HN 0.340 nan 8.380 nan 0.000 0.423 360 T N 2.901 117.588 114.554 0.222 0.000 2.684 360 T HA -0.128 4.219 4.350 -0.005 0.000 0.267 360 T C 1.972 176.784 174.700 0.186 0.000 1.036 360 T CA 0.606 62.844 62.100 0.230 0.000 1.148 360 T CB -0.354 68.628 68.868 0.189 0.000 0.863 360 T HN 0.194 nan 8.240 nan 0.000 0.436 361 L N 0.588 121.882 121.223 0.119 0.000 2.012 361 L HA -0.117 4.220 4.340 -0.005 0.000 0.210 361 L C 2.401 179.300 176.870 0.050 0.000 1.073 361 L CA 1.708 56.589 54.840 0.068 0.000 0.748 361 L CB -0.495 41.592 42.059 0.046 0.000 0.891 361 L HN 0.338 nan 8.230 nan 0.000 0.431 362 L N -1.231 120.012 121.223 0.033 0.000 2.012 362 L HA -0.278 4.059 4.340 -0.005 0.000 0.210 362 L C 2.450 179.216 176.870 -0.174 0.000 1.073 362 L CA 1.516 56.294 54.840 -0.104 0.000 0.748 362 L CB -0.647 41.274 42.059 -0.230 0.000 0.891 362 L HN 0.146 nan 8.230 nan 0.000 0.431 363 F N -0.168 119.803 119.950 0.035 0.000 2.407 363 F HA -0.133 4.391 4.527 -0.005 0.000 0.299 363 F C 2.554 178.362 175.800 0.013 0.000 1.097 363 F CA 1.111 59.129 58.000 0.029 0.000 1.422 363 F CB -0.128 38.900 39.000 0.048 0.000 1.067 363 F HN 0.083 nan 8.300 nan 0.000 0.539 364 E N 0.100 120.386 120.200 0.144 0.000 2.122 364 E HA -0.097 4.250 4.350 -0.005 0.000 0.190 364 E C 2.101 178.714 176.600 0.023 0.000 0.977 364 E CA 1.022 57.463 56.400 0.067 0.000 0.820 364 E CB -0.204 29.524 29.700 0.047 0.000 0.770 364 E HN 0.313 nan 8.360 nan 0.000 0.462 365 M N 0.170 119.772 119.600 0.004 0.000 2.086 365 M HA -0.136 4.342 4.480 -0.005 0.000 0.261 365 M C 2.351 178.637 176.300 -0.024 0.000 1.067 365 M CA 1.680 56.968 55.300 -0.019 0.000 1.116 365 M CB -0.189 32.394 32.600 -0.028 0.000 1.348 365 M HN 0.006 nan 8.290 nan 0.000 0.407 366 K N 0.789 121.168 120.400 -0.035 0.000 2.002 366 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 366 K C 2.092 178.694 176.600 0.003 0.000 1.048 366 K CA 1.810 58.078 56.287 -0.030 0.000 0.930 366 K CB -0.148 32.319 32.500 -0.056 0.000 0.714 366 K HN 0.327 nan 8.250 nan 0.000 0.438 367 R N 1.049 121.565 120.500 0.028 0.000 2.083 367 R HA -0.182 4.155 4.340 -0.005 0.000 0.237 367 R C 1.998 178.299 176.300 0.001 0.000 1.137 367 R CA 2.060 58.174 56.100 0.023 0.000 0.951 367 R CB -0.535 29.782 30.300 0.029 0.000 0.851 367 R HN 0.269 nan 8.270 nan 0.000 0.434 368 R N -0.347 120.148 120.500 -0.007 0.000 2.317 368 R HA 0.257 4.594 4.340 -0.005 0.000 0.208 368 R C 0.664 176.953 176.300 -0.019 0.000 0.914 368 R CA 0.414 56.504 56.100 -0.017 0.000 1.060 368 R CB 0.223 30.509 30.300 -0.023 0.000 1.015 368 R HN 0.386 nan 8.270 nan 0.000 0.498 369 G N 0.867 109.656 108.800 -0.018 0.000 2.225 369 G HA2 -0.279 3.679 3.960 -0.005 0.000 0.264 369 G HA3 -0.279 3.679 3.960 -0.005 0.000 0.264 369 G C 0.137 175.019 174.900 -0.031 0.000 1.060 369 G CA 0.033 45.120 45.100 -0.022 0.000 0.833 369 G HN 0.668 nan 8.290 nan 0.000 0.498 370 A N -0.597 122.204 122.820 -0.033 0.000 2.401 370 A HA 0.720 5.037 4.320 -0.005 0.000 0.259 370 A C 1.317 178.872 177.584 -0.047 0.000 1.103 370 A CA 0.534 52.544 52.037 -0.044 0.000 0.789 370 A CB 0.347 19.321 19.000 -0.043 0.000 1.035 370 A HN 0.579 nan 8.150 nan 0.000 0.491 371 R N 1.187 121.645 120.500 -0.070 0.000 2.128 371 R HA 0.099 4.436 4.340 -0.005 0.000 0.211 371 R C -0.136 176.109 176.300 -0.092 0.000 1.067 371 R CA 0.707 56.764 56.100 -0.073 0.000 1.010 371 R CB 0.085 30.326 30.300 -0.099 0.000 0.922 371 R HN 0.604 nan 8.270 nan 0.000 0.457 372 K N 0.828 121.128 120.400 -0.168 0.000 2.323 372 K HA 0.474 4.791 4.320 -0.005 0.000 0.259 372 K C -0.595 175.971 176.600 -0.057 0.000 0.947 372 K CA -0.481 55.662 56.287 -0.240 0.000 0.819 372 K CB 2.292 34.329 32.500 -0.772 0.000 1.109 372 K HN 0.109 nan 8.250 nan 0.000 0.429 373 G N 1.883 110.762 108.800 0.132 0.000 2.680 373 G HA2 0.760 4.718 3.960 -0.005 0.000 0.290 373 G HA3 0.760 4.718 3.960 -0.005 0.000 0.290 373 G C -1.916 173.105 174.900 0.202 0.000 1.355 373 G CA -0.661 44.502 45.100 0.105 0.000 0.903 373 G HN 0.501 nan 8.290 nan 0.000 0.474 374 L N -0.305 120.983 121.223 0.108 0.000 2.505 374 L HA 0.844 5.181 4.340 -0.005 0.000 0.259 374 L C -0.834 176.066 176.870 0.051 0.000 0.952 374 L CA -0.862 54.055 54.840 0.128 0.000 0.840 374 L CB 2.095 44.266 42.059 0.188 0.000 1.358 374 L HN 0.963 nan 8.230 nan 0.000 0.409 375 A N 2.215 125.086 122.820 0.084 0.000 2.355 375 A HA 0.816 5.133 4.320 -0.005 0.000 0.317 375 A C -0.803 176.845 177.584 0.106 0.000 1.094 375 A CA -0.390 51.688 52.037 0.068 0.000 0.764 375 A CB 1.925 20.964 19.000 0.065 0.000 1.230 375 A HN 0.647 nan 8.150 nan 0.000 0.448 376 T N 1.659 116.276 114.554 0.106 0.000 2.956 376 T HA 0.629 4.977 4.350 -0.005 0.000 0.312 376 T C -1.628 173.139 174.700 0.110 0.000 1.151 376 T CA -0.286 61.896 62.100 0.135 0.000 1.024 376 T CB 0.475 69.466 68.868 0.205 0.000 1.140 376 T HN 0.547 nan 8.240 nan 0.000 0.473 377 L N 3.301 124.586 121.223 0.104 0.000 2.350 377 L HA 0.731 5.068 4.340 -0.005 0.000 0.260 377 L C 0.424 177.343 176.870 0.082 0.000 1.015 377 L CA -0.849 54.040 54.840 0.081 0.000 0.821 377 L CB 1.604 43.710 42.059 0.078 0.000 1.370 377 L HN 0.938 nan 8.230 nan 0.000 0.416 378 C N 0.284 119.624 119.300 0.066 0.000 2.443 378 C HA 0.840 5.298 4.460 -0.005 0.000 0.369 378 C C 0.007 175.052 174.990 0.092 0.000 1.241 378 C CA -0.915 58.146 59.018 0.073 0.000 2.413 378 C CB -0.103 27.677 27.740 0.066 0.000 2.451 378 C HN 0.627 nan 8.230 nan 0.000 0.595 379 I N 1.795 122.425 120.570 0.099 0.000 2.571 379 I HA 0.440 4.607 4.170 -0.005 0.000 0.289 379 I C 0.869 177.051 176.117 0.109 0.000 1.115 379 I CA -0.277 61.086 61.300 0.105 0.000 1.045 379 I CB 1.569 39.628 38.000 0.099 0.000 1.238 379 I HN 1.067 nan 8.210 nan 0.000 0.424 380 G N 2.962 111.826 108.800 0.106 0.000 2.321 380 G HA2 0.360 4.317 3.960 -0.005 0.000 0.237 380 G HA3 0.360 4.317 3.960 -0.005 0.000 0.237 380 G C 0.948 175.924 174.900 0.127 0.000 1.282 380 G CA 0.860 46.023 45.100 0.104 0.000 0.886 380 G HN 1.219 nan 8.290 nan 0.000 0.528 381 G N 0.447 109.357 108.800 0.182 0.000 2.259 381 G HA2 0.271 4.228 3.960 -0.005 0.000 0.217 381 G HA3 0.271 4.228 3.960 -0.005 0.000 0.217 381 G C 1.160 176.183 174.900 0.205 0.000 1.001 381 G CA 0.810 46.071 45.100 0.269 0.000 0.627 381 G HN 2.747 nan 8.290 nan 0.000 0.501 382 G N -0.306 108.582 108.800 0.147 0.000 2.742 382 G HA2 0.187 4.144 3.960 -0.005 0.000 0.257 382 G HA3 0.187 4.144 3.960 -0.005 0.000 0.257 382 G C -0.189 174.760 174.900 0.082 0.000 1.143 382 G CA 0.813 45.976 45.100 0.105 0.000 1.064 382 G HN 1.284 nan 8.290 nan 0.000 0.529 383 M N -0.843 118.809 119.600 0.087 0.000 2.683 383 M HA 0.734 5.211 4.480 -0.005 0.000 0.274 383 M C 0.268 176.617 176.300 0.082 0.000 1.272 383 M CA -0.348 55.000 55.300 0.080 0.000 0.833 383 M CB 2.373 35.026 32.600 0.089 0.000 1.708 383 M HN 0.728 nan 8.290 nan 0.000 0.463 384 G N 0.091 108.940 108.800 0.082 0.000 2.619 384 G HA2 0.762 4.719 3.960 -0.005 0.000 0.296 384 G HA3 0.762 4.719 3.960 -0.005 0.000 0.296 384 G C -2.245 172.723 174.900 0.113 0.000 1.334 384 G CA -0.722 44.431 45.100 0.089 0.000 0.934 384 G HN 0.604 nan 8.290 nan 0.000 0.476 385 V N -0.321 119.672 119.914 0.131 0.000 2.888 385 V HA 0.914 5.032 4.120 -0.005 0.000 0.309 385 V C -0.766 175.430 176.094 0.169 0.000 1.114 385 V CA 0.048 62.456 62.300 0.180 0.000 0.940 385 V CB 1.738 33.678 31.823 0.195 0.000 1.021 385 V HN 1.833 nan 8.190 nan 0.000 0.426 386 A N 6.412 129.349 122.820 0.196 0.000 2.587 386 A HA 0.979 5.296 4.320 -0.005 0.000 0.293 386 A C -1.155 176.549 177.584 0.199 0.000 1.087 386 A CA -0.571 51.569 52.037 0.172 0.000 0.692 386 A CB 2.159 21.248 19.000 0.147 0.000 1.291 386 A HN 1.448 nan 8.150 nan 0.000 0.407 387 M N 1.129 120.828 119.600 0.166 0.000 2.322 387 M HA 0.543 5.020 4.480 -0.005 0.000 0.286 387 M C -1.815 174.555 176.300 0.116 0.000 1.111 387 M CA -0.226 55.175 55.300 0.167 0.000 0.941 387 M CB 1.597 34.286 32.600 0.149 0.000 1.671 387 M HN 0.736 nan 8.290 nan 0.000 0.470 388 C N 4.547 123.879 119.300 0.053 0.000 2.370 388 C HA 0.791 5.248 4.460 -0.005 0.000 0.354 388 C C -0.489 174.544 174.990 0.071 0.000 1.218 388 C CA -0.671 58.365 59.018 0.031 0.000 2.154 388 C CB 0.884 28.434 27.740 -0.317 0.000 2.391 388 C HN 0.661 nan 8.230 nan 0.000 0.540 389 I N 2.172 122.875 120.570 0.222 0.000 2.569 389 I HA 0.447 4.615 4.170 -0.005 0.000 0.290 389 I C -0.304 176.011 176.117 0.330 0.000 1.088 389 I CA -0.254 61.163 61.300 0.196 0.000 1.047 389 I CB 1.598 39.672 38.000 0.122 0.000 1.237 389 I HN 0.771 nan 8.210 nan 0.000 0.421 390 E N 3.476 123.837 120.200 0.268 0.000 2.238 390 E HA 0.539 4.886 4.350 -0.005 0.000 0.267 390 E C -0.533 176.133 176.600 0.111 0.000 0.887 390 E CA -0.456 56.094 56.400 0.251 0.000 0.769 390 E CB 1.921 31.834 29.700 0.356 0.000 1.187 390 E HN 0.652 nan 8.360 nan 0.000 0.416 391 S N 4.356 120.090 115.700 0.057 0.000 2.601 391 S HA 0.345 4.812 4.470 -0.005 0.000 0.271 391 S C 0.274 174.888 174.600 0.023 0.000 1.305 391 S CA -0.852 57.360 58.200 0.021 0.000 1.022 391 S CB 0.601 63.798 63.200 -0.005 0.000 0.940 391 S HN 0.428 nan 8.310 nan 0.000 0.525 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 392 L CA 0.000 54.848 54.840 0.013 0.000 0.813 392 L CB 0.000 42.065 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502