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 2wku_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL 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 EAHEAFAAQA 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 63.214 63.200 0.023 0.000 0.593 5 I N 4.278 124.861 120.570 0.022 0.000 2.382 5 I HA 0.539 4.709 4.170 0.000 0.000 0.286 5 I C -0.236 175.891 176.117 0.016 0.000 1.002 5 I CA -0.562 60.748 61.300 0.017 0.000 1.135 5 I CB 1.355 39.365 38.000 0.017 0.000 1.288 5 I HN 0.331 nan 8.210 nan 0.000 0.448 6 V N 4.571 124.491 119.914 0.010 0.000 2.919 6 V HA 0.620 4.740 4.120 0.000 0.000 0.316 6 V C -0.137 175.956 176.094 -0.002 0.000 1.077 6 V CA -0.863 61.441 62.300 0.007 0.000 0.977 6 V CB 2.562 34.389 31.823 0.006 0.000 1.039 6 V HN 0.490 nan 8.190 nan 0.000 0.441 7 I N 3.224 123.788 120.570 -0.009 0.000 2.256 7 I HA 0.386 4.556 4.170 0.000 0.000 0.294 7 I C 1.683 177.785 176.117 -0.026 0.000 1.127 7 I CA 0.111 61.400 61.300 -0.019 0.000 1.247 7 I CB 1.055 39.040 38.000 -0.026 0.000 1.460 7 I HN 0.931 nan 8.210 nan 0.000 0.511 8 A N 4.691 127.501 122.820 -0.016 0.000 1.927 8 A HA -0.145 4.176 4.320 0.000 0.000 0.220 8 A C 1.181 178.752 177.584 -0.021 0.000 1.185 8 A CA 2.053 54.082 52.037 -0.013 0.000 0.639 8 A CB -0.257 18.740 19.000 -0.004 0.000 0.820 8 A HN 0.728 nan 8.150 nan 0.000 0.451 9 S N -4.489 111.200 115.700 -0.017 0.000 2.683 9 S HA 0.718 5.188 4.470 0.000 0.000 0.269 9 S C -0.727 173.885 174.600 0.019 0.000 1.165 9 S CA -0.038 58.156 58.200 -0.010 0.000 0.840 9 S CB 0.703 63.922 63.200 0.032 0.000 1.169 9 S HN 1.961 nan 8.310 nan 0.000 0.490 10 A N -0.253 122.628 122.820 0.101 0.000 2.601 10 A HA 1.013 5.333 4.320 0.000 0.000 0.291 10 A C -0.956 176.803 177.584 0.292 0.000 1.075 10 A CA -0.411 51.729 52.037 0.172 0.000 0.671 10 A CB 0.650 19.750 19.000 0.166 0.000 1.277 10 A HN 2.475 nan 8.150 nan 0.000 0.417 11 A N 0.533 123.466 122.820 0.188 0.000 2.577 11 A HA 0.831 5.151 4.320 0.000 0.000 0.297 11 A C -0.713 176.907 177.584 0.061 0.000 1.060 11 A CA -0.139 51.968 52.037 0.116 0.000 0.697 11 A CB 1.176 20.223 19.000 0.078 0.000 1.281 11 A HN 1.915 nan 8.150 nan 0.000 0.402 12 R N 0.025 120.536 120.500 0.018 0.000 2.795 12 R HA 0.825 5.165 4.340 0.000 0.000 0.275 12 R C -0.004 176.292 176.300 -0.007 0.000 0.981 12 R CA 0.035 56.136 56.100 0.001 0.000 0.917 12 R CB 1.438 31.738 30.300 -0.001 0.000 1.202 12 R HN 0.917 nan 8.270 nan 0.000 0.469 13 T N -0.687 113.859 114.554 -0.013 0.000 2.754 13 T HA 0.536 4.886 4.350 0.000 0.000 0.286 13 T C 0.645 175.376 174.700 0.052 0.000 0.997 13 T CA -0.354 61.755 62.100 0.016 0.000 0.982 13 T CB 0.932 69.749 68.868 -0.085 0.000 1.027 13 T HN 0.769 nan 8.240 nan 0.000 0.529 14 A N 0.867 123.770 122.820 0.138 0.000 2.386 14 A HA 0.552 4.872 4.320 0.000 0.000 0.248 14 A C 0.179 177.880 177.584 0.196 0.000 1.082 14 A CA -0.764 51.343 52.037 0.116 0.000 0.789 14 A CB 0.013 19.085 19.000 0.120 0.000 1.025 14 A HN 0.859 nan 8.150 nan 0.000 0.490 15 V N 2.022 121.979 119.914 0.073 0.000 2.406 15 V HA 0.493 4.614 4.120 0.000 0.000 0.272 15 V C 1.154 177.253 176.094 0.008 0.000 1.043 15 V CA 0.021 62.369 62.300 0.081 0.000 0.915 15 V CB 0.726 32.559 31.823 0.017 0.000 0.988 15 V HN 1.105 nan 8.190 nan 0.000 0.466 16 G N 3.491 112.282 108.800 -0.016 0.000 2.537 16 G HA2 0.433 4.393 3.960 0.000 0.000 0.273 16 G HA3 0.433 4.393 3.960 0.000 0.000 0.273 16 G C 0.007 174.860 174.900 -0.077 0.000 1.189 16 G CA -0.383 44.571 45.100 -0.243 0.000 0.881 16 G HN 0.683 nan 8.290 nan 0.000 0.535 17 S N -0.411 115.253 115.700 -0.060 0.000 2.601 17 S HA 0.292 4.762 4.470 0.000 0.000 0.271 17 S C -0.157 174.473 174.600 0.051 0.000 1.305 17 S CA -0.490 57.737 58.200 0.045 0.000 1.022 17 S CB 1.128 64.396 63.200 0.113 0.000 0.940 17 S HN 0.460 nan 8.310 nan 0.000 0.525 18 F N 3.211 123.129 119.950 -0.052 0.000 2.623 18 F HA -0.025 4.502 4.527 0.000 0.000 0.383 18 F C 1.034 176.828 175.800 -0.010 0.000 1.077 18 F CA 0.320 58.302 58.000 -0.031 0.000 1.268 18 F CB -0.350 38.636 39.000 -0.023 0.000 1.053 18 F HN 0.674 nan 8.300 nan 0.000 0.571 19 N N 2.408 120.733 118.700 -0.626 0.000 2.681 19 N HA -0.209 4.531 4.740 0.000 0.000 0.250 19 N C 0.334 175.731 175.510 -0.188 0.000 1.133 19 N CA 0.990 53.775 53.050 -0.443 0.000 0.732 19 N CB -1.379 36.847 38.487 -0.436 0.000 1.107 19 N HN 0.843 nan 8.380 nan 0.000 0.559 20 G N -0.495 108.218 108.800 -0.145 0.000 3.434 20 G HA2 0.553 4.513 3.960 0.000 0.000 0.192 20 G HA3 0.553 4.513 3.960 0.000 0.000 0.192 20 G C 1.125 175.931 174.900 -0.156 0.000 1.704 20 G CA 0.481 45.511 45.100 -0.118 0.000 0.936 20 G HN 0.297 nan 8.290 nan 0.000 0.623 21 A N -0.664 121.995 122.820 -0.269 0.000 1.969 21 A HA 0.189 4.509 4.320 0.000 0.000 0.218 21 A C 1.455 178.874 177.584 -0.276 0.000 1.169 21 A CA 1.180 53.006 52.037 -0.352 0.000 0.635 21 A CB -0.407 18.255 19.000 -0.563 0.000 0.810 21 A HN 0.326 nan 8.150 nan 0.000 0.445 22 F N -0.582 119.322 119.950 -0.077 0.000 2.750 22 F HA 0.498 5.026 4.527 0.000 0.000 0.297 22 F C 1.952 177.678 175.800 -0.123 0.000 1.138 22 F CA -0.861 57.066 58.000 -0.121 0.000 1.346 22 F CB -1.037 37.846 39.000 -0.194 0.000 0.965 22 F HN 0.216 nan 8.300 nan 0.000 0.514 23 A N 0.786 123.607 122.820 0.002 0.000 1.940 23 A HA -0.254 4.067 4.320 0.000 0.000 0.221 23 A C 1.741 179.294 177.584 -0.052 0.000 1.190 23 A CA 2.078 54.071 52.037 -0.073 0.000 0.647 23 A CB -0.483 18.463 19.000 -0.090 0.000 0.821 23 A HN 0.459 nan 8.150 nan 0.000 0.457 24 N N -0.541 118.153 118.700 -0.010 0.000 2.401 24 N HA 0.096 4.836 4.740 0.000 0.000 0.264 24 N C -1.009 174.495 175.510 -0.010 0.000 1.238 24 N CA 0.059 53.102 53.050 -0.013 0.000 0.889 24 N CB 0.839 39.323 38.487 -0.005 0.000 1.196 24 N HN 0.215 nan 8.380 nan 0.000 0.511 25 T N 2.507 117.045 114.554 -0.026 0.000 2.743 25 T HA 0.317 4.668 4.350 0.000 0.000 0.292 25 T C -2.497 172.098 174.700 -0.176 0.000 0.972 25 T CA -1.323 60.716 62.100 -0.102 0.000 0.967 25 T CB 1.901 70.649 68.868 -0.200 0.000 0.926 25 T HN -0.016 nan 8.240 nan 0.000 0.459 26 P HA 0.189 nan 4.420 nan 0.000 0.268 26 P C 0.696 177.786 177.300 -0.351 0.000 1.205 26 P CA -0.204 62.751 63.100 -0.242 0.000 0.771 26 P CB 0.522 32.049 31.700 -0.289 0.000 0.858 27 A N 4.135 126.831 122.820 -0.208 0.000 1.896 27 A HA -0.286 4.034 4.320 0.000 0.000 0.220 27 A C 1.987 179.454 177.584 -0.195 0.000 1.206 27 A CA 2.242 54.174 52.037 -0.175 0.000 0.647 27 A CB -1.991 16.969 19.000 -0.065 0.000 0.828 27 A HN 0.818 nan 8.150 nan 0.000 0.455 28 H N -1.300 117.725 119.070 -0.075 0.000 2.489 28 H HA -0.076 4.480 4.556 0.000 0.000 0.295 28 H C 1.403 176.704 175.328 -0.045 0.000 1.082 28 H CA 1.303 57.318 56.048 -0.056 0.000 1.295 28 H CB -0.323 29.419 29.762 -0.032 0.000 1.380 28 H HN 0.510 nan 8.280 nan 0.000 0.548 29 E N 1.503 121.389 120.200 -0.523 0.000 2.051 29 E HA -0.089 4.261 4.350 0.000 0.000 0.192 29 E C 2.727 179.272 176.600 -0.092 0.000 0.991 29 E CA 0.803 57.073 56.400 -0.216 0.000 0.799 29 E CB -0.244 29.317 29.700 -0.232 0.000 0.748 29 E HN 0.527 nan 8.360 nan 0.000 0.449 30 L N 0.274 121.275 121.223 -0.369 0.000 2.141 30 L HA -0.055 4.286 4.340 0.000 0.000 0.209 30 L C 2.523 179.289 176.870 -0.173 0.000 1.094 30 L CA 1.167 55.730 54.840 -0.461 0.000 0.763 30 L CB -0.727 40.942 42.059 -0.650 0.000 0.908 30 L HN 0.159 nan 8.230 nan 0.000 0.437 31 G N -0.225 108.506 108.800 -0.116 0.000 2.402 31 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 31 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 31 G C 1.810 176.711 174.900 0.000 0.000 1.162 31 G CA 0.755 45.826 45.100 -0.048 0.000 0.777 31 G HN 0.437 nan 8.290 nan 0.000 0.539 32 A N 0.426 123.269 122.820 0.038 0.000 1.877 32 A HA -0.033 4.287 4.320 0.000 0.000 0.216 32 A C 2.518 180.134 177.584 0.053 0.000 1.186 32 A CA 2.478 54.550 52.037 0.058 0.000 0.620 32 A CB -1.092 17.964 19.000 0.093 0.000 0.822 32 A HN 0.279 nan 8.150 nan 0.000 0.443 33 T N -0.721 113.887 114.554 0.090 0.000 2.665 33 T HA -0.161 4.189 4.350 0.000 0.000 0.268 33 T C 1.829 176.560 174.700 0.051 0.000 1.035 33 T CA 1.677 63.831 62.100 0.089 0.000 1.151 33 T CB -0.500 68.502 68.868 0.223 0.000 0.862 33 T HN 0.155 nan 8.240 nan 0.000 0.438 34 V N 0.847 120.781 119.914 0.033 0.000 2.427 34 V HA -0.061 4.060 4.120 0.000 0.000 0.248 34 V C 2.220 178.322 176.094 0.013 0.000 1.051 34 V CA 1.266 63.576 62.300 0.016 0.000 1.048 34 V CB -0.407 31.411 31.823 -0.009 0.000 0.666 34 V HN 0.496 nan 8.190 nan 0.000 0.456 35 I N -0.503 120.071 120.570 0.007 0.000 2.179 35 I HA -0.214 3.956 4.170 0.000 0.000 0.242 35 I C 2.576 178.699 176.117 0.010 0.000 1.088 35 I CA 1.706 63.007 61.300 0.002 0.000 1.357 35 I CB -0.528 37.470 38.000 -0.003 0.000 1.051 35 I HN 0.267 nan 8.210 nan 0.000 0.409 36 S N 0.995 116.704 115.700 0.014 0.000 2.365 36 S HA -0.259 4.211 4.470 0.000 0.000 0.225 36 S C 2.282 176.893 174.600 0.018 0.000 1.039 36 S CA 1.538 59.746 58.200 0.013 0.000 1.033 36 S CB -0.523 62.684 63.200 0.011 0.000 0.887 36 S HN 0.568 nan 8.310 nan 0.000 0.447 37 A N 1.540 124.374 122.820 0.023 0.000 1.883 37 A HA -0.118 4.202 4.320 0.000 0.000 0.217 37 A C 2.502 180.110 177.584 0.041 0.000 1.186 37 A CA 2.048 54.104 52.037 0.032 0.000 0.624 37 A CB -1.213 17.809 19.000 0.036 0.000 0.822 37 A HN 0.634 nan 8.150 nan 0.000 0.444 38 V N -2.703 117.235 119.914 0.039 0.000 2.515 38 V HA -0.139 3.981 4.120 0.000 0.000 0.250 38 V C 2.148 178.261 176.094 0.031 0.000 1.058 38 V CA 1.884 64.210 62.300 0.043 0.000 1.064 38 V CB -0.830 31.012 31.823 0.032 0.000 0.675 38 V HN 0.245 nan 8.190 nan 0.000 0.461 39 L N 0.930 122.166 121.223 0.022 0.000 2.072 39 L HA 0.014 4.354 4.340 0.000 0.000 0.205 39 L C 2.710 179.591 176.870 0.019 0.000 1.079 39 L CA 1.936 56.786 54.840 0.016 0.000 0.752 39 L CB -1.178 40.888 42.059 0.011 0.000 0.906 39 L HN 0.432 nan 8.230 nan 0.000 0.436 40 E N -0.568 119.645 120.200 0.021 0.000 2.047 40 E HA -0.188 4.162 4.350 0.000 0.000 0.191 40 E C 2.227 178.844 176.600 0.029 0.000 0.987 40 E CA 1.004 57.417 56.400 0.021 0.000 0.799 40 E CB -0.204 29.508 29.700 0.020 0.000 0.752 40 E HN 0.391 nan 8.360 nan 0.000 0.449 41 R N 0.278 120.803 120.500 0.040 0.000 2.237 41 R HA -0.007 4.334 4.340 0.000 0.000 0.219 41 R C 1.831 178.157 176.300 0.044 0.000 1.080 41 R CA 0.945 57.077 56.100 0.054 0.000 0.995 41 R CB 0.010 30.361 30.300 0.086 0.000 0.875 41 R HN 0.101 nan 8.270 nan 0.000 0.462 42 A N -0.222 122.617 122.820 0.032 0.000 2.252 42 A HA 0.292 4.612 4.320 0.000 0.000 0.213 42 A C 1.244 178.838 177.584 0.018 0.000 1.188 42 A CA 0.454 52.505 52.037 0.023 0.000 0.863 42 A CB 0.345 19.355 19.000 0.018 0.000 0.893 42 A HN 0.317 nan 8.150 nan 0.000 0.495 43 G N -0.640 108.171 108.800 0.018 0.000 2.246 43 G HA2 -0.131 3.830 3.960 0.000 0.000 0.273 43 G HA3 -0.131 3.830 3.960 0.000 0.000 0.273 43 G C -0.138 174.769 174.900 0.011 0.000 1.055 43 G CA 0.348 45.456 45.100 0.014 0.000 0.851 43 G HN 0.904 nan 8.290 nan 0.000 0.500 44 V N 0.464 120.385 119.914 0.011 0.000 2.444 44 V HA 0.760 4.880 4.120 0.000 0.000 0.294 44 V C 0.865 176.964 176.094 0.008 0.000 1.022 44 V CA -0.508 61.797 62.300 0.009 0.000 0.850 44 V CB 1.456 33.284 31.823 0.008 0.000 0.992 44 V HN 1.251 nan 8.190 nan 0.000 0.426 45 A N 3.992 126.816 122.820 0.006 0.000 2.520 45 A HA 0.495 4.816 4.320 0.000 0.000 0.235 45 A C 1.618 179.205 177.584 0.005 0.000 1.065 45 A CA 0.640 52.681 52.037 0.006 0.000 0.764 45 A CB 0.334 19.337 19.000 0.005 0.000 1.002 45 A HN 1.420 nan 8.150 nan 0.000 0.502 46 A N 2.393 125.216 122.820 0.005 0.000 1.933 46 A HA 0.097 4.417 4.320 0.000 0.000 0.218 46 A C 2.280 179.866 177.584 0.004 0.000 1.175 46 A CA 2.113 54.152 52.037 0.004 0.000 0.628 46 A CB -1.251 17.751 19.000 0.004 0.000 0.814 46 A HN 1.544 nan 8.150 nan 0.000 0.444 47 G N -0.405 108.397 108.800 0.005 0.000 2.475 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 47 G C 1.344 176.248 174.900 0.006 0.000 1.125 47 G CA 1.098 46.201 45.100 0.005 0.000 0.755 47 G HN 0.681 nan 8.290 nan 0.000 0.565 48 E N -0.504 119.700 120.200 0.006 0.000 2.358 48 E HA 0.076 4.426 4.350 0.000 0.000 0.195 48 E C 0.493 177.097 176.600 0.007 0.000 1.010 48 E CA -0.395 56.009 56.400 0.007 0.000 0.856 48 E CB 0.272 29.976 29.700 0.006 0.000 0.795 48 E HN 0.200 nan 8.360 nan 0.000 0.504 49 V N 2.586 122.504 119.914 0.005 0.000 2.485 49 V HA -0.082 4.038 4.120 0.000 0.000 0.287 49 V C 0.861 176.961 176.094 0.010 0.000 1.022 49 V CA 0.492 62.795 62.300 0.004 0.000 1.067 49 V CB 0.720 32.543 31.823 -0.001 0.000 0.967 49 V HN 0.237 nan 8.190 nan 0.000 0.479 50 N N 3.347 122.055 118.700 0.014 0.000 2.109 50 N HA -0.004 4.736 4.740 0.000 0.000 0.188 50 N C 0.570 176.100 175.510 0.033 0.000 1.034 50 N CA 0.777 53.842 53.050 0.024 0.000 0.846 50 N CB 0.340 38.844 38.487 0.029 0.000 1.010 50 N HN 0.784 nan 8.380 nan 0.000 0.425 51 E N -0.067 120.149 120.200 0.028 0.000 2.331 51 E HA 0.388 4.738 4.350 0.000 0.000 0.275 51 E C -1.786 174.794 176.600 -0.034 0.000 0.895 51 E CA -0.530 55.889 56.400 0.033 0.000 0.753 51 E CB 2.274 32.037 29.700 0.105 0.000 1.216 51 E HN -0.244 nan 8.360 nan 0.000 0.434 52 V N 5.031 124.900 119.914 -0.075 0.000 2.398 52 V HA 0.451 4.571 4.120 0.000 0.000 0.286 52 V C -0.284 175.614 176.094 -0.328 0.000 1.026 52 V CA -0.486 61.725 62.300 -0.148 0.000 0.868 52 V CB 1.240 33.003 31.823 -0.099 0.000 0.982 52 V HN 0.534 nan 8.190 nan 0.000 0.443 53 I N 6.528 126.857 120.570 -0.401 0.000 2.418 53 I HA 0.545 4.715 4.170 0.000 0.000 0.287 53 I C -0.848 175.003 176.117 -0.442 0.000 1.008 53 I CA -0.390 60.500 61.300 -0.683 0.000 1.104 53 I CB 1.519 39.071 38.000 -0.747 0.000 1.264 53 I HN 0.323 nan 8.210 nan 0.000 0.438 54 L N 5.255 126.232 121.223 -0.409 0.000 2.410 54 L HA 0.638 4.978 4.340 0.000 0.000 0.270 54 L C 0.463 177.219 176.870 -0.191 0.000 0.983 54 L CA -0.772 53.928 54.840 -0.235 0.000 0.822 54 L CB 2.070 44.036 42.059 -0.153 0.000 1.285 54 L HN 0.647 nan 8.230 nan 0.000 0.409 55 G N 1.425 110.143 108.800 -0.136 0.000 2.442 55 G HA2 0.438 4.398 3.960 0.000 0.000 0.249 55 G HA3 0.438 4.398 3.960 0.000 0.000 0.249 55 G C -0.875 173.991 174.900 -0.056 0.000 1.263 55 G CA 0.002 45.053 45.100 -0.081 0.000 0.846 55 G HN 0.624 nan 8.290 nan 0.000 0.555 56 Q N 1.386 121.167 119.800 -0.031 0.000 2.313 56 Q HA 0.271 4.612 4.340 0.000 0.000 0.255 56 Q C -0.458 175.536 176.000 -0.010 0.000 0.944 56 Q CA -0.687 55.102 55.803 -0.023 0.000 0.881 56 Q CB 2.032 30.759 28.738 -0.018 0.000 1.375 56 Q HN 0.322 nan 8.270 nan 0.000 0.422 57 V N 3.792 123.696 119.914 -0.017 0.000 3.125 57 V HA 0.119 4.240 4.120 0.000 0.000 0.249 57 V C 0.624 176.709 176.094 -0.015 0.000 1.113 57 V CA 0.594 62.885 62.300 -0.016 0.000 1.106 57 V CB 0.308 32.114 31.823 -0.028 0.000 0.768 57 V HN 0.648 nan 8.190 nan 0.000 0.468 58 L N 2.042 123.256 121.223 -0.014 0.000 2.599 58 L HA 0.346 4.687 4.340 0.000 0.000 0.241 58 L C -2.069 174.804 176.870 0.004 0.000 1.207 58 L CA -0.868 53.967 54.840 -0.007 0.000 0.987 58 L CB 1.205 43.260 42.059 -0.008 0.000 1.318 58 L HN 0.182 nan 8.230 nan 0.000 0.458 59 P HA 0.110 nan 4.420 nan 0.000 0.267 59 P C 0.652 177.966 177.300 0.023 0.000 1.289 59 P CA -0.024 63.088 63.100 0.019 0.000 0.866 59 P CB 0.495 32.206 31.700 0.020 0.000 1.309 60 A N 0.882 123.714 122.820 0.020 0.000 2.566 60 A HA 0.387 4.707 4.320 0.000 0.000 0.245 60 A C 1.675 179.278 177.584 0.032 0.000 1.056 60 A CA 0.944 52.996 52.037 0.024 0.000 0.757 60 A CB -1.279 17.734 19.000 0.022 0.000 0.979 60 A HN 0.392 nan 8.150 nan 0.000 0.508 61 G N 1.452 110.272 108.800 0.033 0.000 2.212 61 G HA2 -0.305 3.655 3.960 0.000 0.000 0.266 61 G HA3 -0.305 3.655 3.960 0.000 0.000 0.266 61 G C 0.766 175.691 174.900 0.041 0.000 0.978 61 G CA 0.803 45.925 45.100 0.037 0.000 0.632 61 G HN 0.879 nan 8.290 nan 0.000 0.537 62 E N 0.751 120.979 120.200 0.046 0.000 2.502 62 E HA 0.388 4.738 4.350 0.000 0.000 0.194 62 E C 1.413 178.041 176.600 0.046 0.000 1.062 62 E CA 0.889 57.330 56.400 0.068 0.000 0.867 62 E CB -0.269 29.485 29.700 0.090 0.000 0.888 62 E HN 1.672 nan 8.360 nan 0.000 0.510 63 G N 1.025 109.839 108.800 0.024 0.000 2.746 63 G HA2 -0.271 3.689 3.960 0.000 0.000 0.685 63 G HA3 -0.271 3.689 3.960 0.000 0.000 0.685 63 G C -0.729 174.166 174.900 -0.009 0.000 1.350 63 G CA -0.550 44.551 45.100 0.002 0.000 0.837 63 G HN 0.277 nan 8.290 nan 0.000 0.564 64 Q N 0.239 120.031 119.800 -0.014 0.000 2.368 64 Q HA 0.025 4.365 4.340 0.000 0.000 0.331 64 Q C 1.153 177.142 176.000 -0.017 0.000 1.086 64 Q CA 0.969 56.766 55.803 -0.011 0.000 1.031 64 Q CB 0.131 28.862 28.738 -0.012 0.000 1.125 64 Q HN 0.959 nan 8.270 nan 0.000 0.389 65 N N 3.363 122.065 118.700 0.004 0.000 2.676 65 N HA -0.177 4.564 4.740 0.000 0.000 0.290 65 N C -2.295 173.206 175.510 -0.015 0.000 1.109 65 N CA 0.042 53.100 53.050 0.014 0.000 0.779 65 N CB -0.035 38.470 38.487 0.030 0.000 0.947 65 N HN 0.379 nan 8.380 nan 0.000 0.566 66 P HA -0.111 nan 4.420 nan 0.000 0.218 66 P C 1.113 178.404 177.300 -0.015 0.000 1.148 66 P CA 1.951 65.038 63.100 -0.022 0.000 0.822 66 P CB -0.005 31.720 31.700 0.041 0.000 0.784 67 A N 0.023 122.836 122.820 -0.012 0.000 1.902 67 A HA -0.229 4.091 4.320 0.000 0.000 0.217 67 A C 2.403 179.967 177.584 -0.032 0.000 1.181 67 A CA 1.989 54.006 52.037 -0.034 0.000 0.623 67 A CB -1.096 17.865 19.000 -0.065 0.000 0.818 67 A HN 0.039 nan 8.150 nan 0.000 0.443 68 R N 0.003 120.491 120.500 -0.020 0.000 2.115 68 R HA -0.088 4.252 4.340 0.000 0.000 0.230 68 R C 2.142 178.412 176.300 -0.050 0.000 1.111 68 R CA 1.902 57.990 56.100 -0.020 0.000 0.976 68 R CB -0.497 29.801 30.300 -0.004 0.000 0.870 68 R HN 0.686 nan 8.270 nan 0.000 0.445 69 Q N -0.626 119.114 119.800 -0.100 0.000 2.119 69 Q HA -0.033 4.308 4.340 0.000 0.000 0.201 69 Q C 2.101 178.055 176.000 -0.077 0.000 0.972 69 Q CA 1.429 57.117 55.803 -0.192 0.000 0.847 69 Q CB -0.140 28.286 28.738 -0.519 0.000 0.903 69 Q HN 0.466 nan 8.270 nan 0.000 0.433 70 A N 1.190 124.016 122.820 0.009 0.000 1.933 70 A HA -0.108 4.212 4.320 0.000 0.000 0.218 70 A C 2.265 179.866 177.584 0.028 0.000 1.175 70 A CA 1.594 53.673 52.037 0.071 0.000 0.628 70 A CB -0.587 18.444 19.000 0.052 0.000 0.814 70 A HN 0.386 nan 8.150 nan 0.000 0.444 71 A N -1.015 121.804 122.820 -0.001 0.000 1.929 71 A HA -0.008 4.312 4.320 0.000 0.000 0.216 71 A C 2.140 179.724 177.584 0.001 0.000 1.176 71 A CA 1.705 53.739 52.037 -0.005 0.000 0.628 71 A CB -0.396 18.596 19.000 -0.014 0.000 0.816 71 A HN 0.412 nan 8.150 nan 0.000 0.444 72 M N -0.368 119.229 119.600 -0.005 0.000 2.156 72 M HA -0.048 4.432 4.480 0.000 0.000 0.264 72 M C 2.046 178.351 176.300 0.008 0.000 1.067 72 M CA 1.777 57.074 55.300 -0.004 0.000 1.131 72 M CB -1.137 31.453 32.600 -0.017 0.000 1.368 72 M HN 0.525 nan 8.290 nan 0.000 0.416 73 K N 0.408 120.822 120.400 0.023 0.000 2.217 73 K HA 0.020 4.340 4.320 0.000 0.000 0.202 73 K C 1.817 178.436 176.600 0.032 0.000 1.051 73 K CA 1.114 57.425 56.287 0.041 0.000 0.952 73 K CB 0.061 32.616 32.500 0.091 0.000 0.736 73 K HN 0.217 nan 8.250 nan 0.000 0.453 74 A N -0.036 122.801 122.820 0.028 0.000 2.119 74 A HA 0.162 4.482 4.320 0.000 0.000 0.216 74 A C 1.506 179.097 177.584 0.010 0.000 1.152 74 A CA 1.060 53.109 52.037 0.019 0.000 0.708 74 A CB -0.347 18.663 19.000 0.016 0.000 0.805 74 A HN 0.541 nan 8.150 nan 0.000 0.460 75 G N -1.969 106.836 108.800 0.009 0.000 2.184 75 G HA2 -0.161 3.800 3.960 0.000 0.000 0.206 75 G HA3 -0.161 3.800 3.960 0.000 0.000 0.206 75 G C 0.123 175.025 174.900 0.004 0.000 0.995 75 G CA -0.104 44.999 45.100 0.005 0.000 0.651 75 G HN 0.828 nan 8.290 nan 0.000 0.511 76 V N 2.109 122.024 119.914 0.003 0.000 2.540 76 V HA 0.303 4.423 4.120 0.000 0.000 0.297 76 V C -1.004 175.092 176.094 0.003 0.000 1.024 76 V CA -0.727 61.574 62.300 0.002 0.000 1.105 76 V CB 0.577 32.400 31.823 0.000 0.000 0.938 76 V HN 0.193 nan 8.190 nan 0.000 0.482 77 P HA 0.053 nan 4.420 nan 0.000 0.269 77 P C 0.853 178.157 177.300 0.006 0.000 1.217 77 P CA -0.246 62.857 63.100 0.005 0.000 0.783 77 P CB 0.350 32.053 31.700 0.005 0.000 0.898 78 Q N 1.050 120.853 119.800 0.005 0.000 2.234 78 Q HA -0.267 4.074 4.340 0.000 0.000 0.206 78 Q C 1.726 177.731 176.000 0.009 0.000 0.980 78 Q CA 1.581 57.387 55.803 0.005 0.000 0.869 78 Q CB -0.613 28.127 28.738 0.003 0.000 0.912 78 Q HN 0.534 nan 8.270 nan 0.000 0.436 79 E N 1.336 121.541 120.200 0.009 0.000 2.118 79 E HA -0.129 4.221 4.350 0.000 0.000 0.195 79 E C 0.556 177.166 176.600 0.016 0.000 0.992 79 E CA 0.724 57.131 56.400 0.011 0.000 0.804 79 E CB -0.044 29.662 29.700 0.010 0.000 0.741 79 E HN 0.499 nan 8.360 nan 0.000 0.458 80 A N 0.210 123.041 122.820 0.017 0.000 2.325 80 A HA 0.294 4.614 4.320 0.000 0.000 0.260 80 A C 0.370 177.975 177.584 0.035 0.000 1.133 80 A CA 0.358 52.410 52.037 0.024 0.000 0.801 80 A CB 0.324 19.335 19.000 0.018 0.000 1.092 80 A HN 0.341 nan 8.150 nan 0.000 0.504 81 T N -3.096 111.490 114.554 0.054 0.000 2.906 81 T HA 0.780 5.130 4.350 0.000 0.000 0.295 81 T C -0.604 174.158 174.700 0.102 0.000 1.061 81 T CA -0.033 62.118 62.100 0.086 0.000 1.000 81 T CB 1.707 70.646 68.868 0.118 0.000 1.103 81 T HN 1.959 nan 8.240 nan 0.000 0.486 82 A N 2.019 124.916 122.820 0.129 0.000 2.515 82 A HA 0.887 5.207 4.320 0.000 0.000 0.298 82 A C -1.529 176.188 177.584 0.221 0.000 1.059 82 A CA -1.033 51.055 52.037 0.085 0.000 0.698 82 A CB 1.520 20.526 19.000 0.009 0.000 1.289 82 A HN 1.193 nan 8.150 nan 0.000 0.404 83 W N 0.981 122.271 121.300 -0.017 0.000 3.248 83 W HA 0.663 5.323 4.660 0.000 0.000 0.311 83 W C -0.399 176.109 176.519 -0.018 0.000 1.258 83 W CA -0.701 56.633 57.345 -0.018 0.000 1.191 83 W CB 0.829 30.278 29.460 -0.018 0.000 1.389 83 W HN 1.155 nan 8.180 nan 0.000 0.561 84 G N 1.489 110.407 108.800 0.198 0.000 2.491 84 G HA2 0.827 4.787 3.960 0.000 0.000 0.327 84 G HA3 0.827 4.787 3.960 0.000 0.000 0.327 84 G C -1.018 174.016 174.900 0.223 0.000 1.189 84 G CA -0.869 44.270 45.100 0.065 0.000 0.956 84 G HN 0.637 nan 8.290 nan 0.000 0.491 85 M N -1.023 118.637 119.600 0.100 0.000 2.773 85 M HA 0.580 5.060 4.480 0.000 0.000 0.270 85 M C -1.441 174.901 176.300 0.070 0.000 1.238 85 M CA -1.125 54.271 55.300 0.160 0.000 0.832 85 M CB 2.100 34.871 32.600 0.284 0.000 1.672 85 M HN 0.340 nan 8.290 nan 0.000 0.480 86 N N 0.744 119.489 118.700 0.075 0.000 2.640 86 N HA 0.291 5.031 4.740 0.000 0.000 0.262 86 N C -1.790 173.752 175.510 0.054 0.000 1.174 86 N CA -0.042 53.037 53.050 0.047 0.000 0.791 86 N CB 1.468 39.978 38.487 0.038 0.000 1.279 86 N HN 0.916 nan 8.380 nan 0.000 0.535 87 Q N 4.840 124.670 119.800 0.051 0.000 2.302 87 Q HA 0.330 4.671 4.340 0.000 0.000 0.332 87 Q C 0.481 176.516 176.000 0.059 0.000 0.913 87 Q CA -0.313 55.528 55.803 0.063 0.000 1.098 87 Q CB 0.062 28.844 28.738 0.073 0.000 1.236 87 Q HN 0.777 nan 8.270 nan 0.000 0.436 88 L N -1.775 119.475 121.223 0.046 0.000 6.032 88 L HA -0.542 3.798 4.340 0.000 0.000 0.053 88 L C 1.267 178.162 176.870 0.042 0.000 2.286 88 L CA 1.657 56.523 54.840 0.043 0.000 1.682 88 L CB -1.205 40.893 42.059 0.065 0.000 2.737 88 L HN 0.503 nan 8.230 nan 0.000 0.986 89 C N -0.084 119.258 119.300 0.071 0.000 2.422 89 C HA -0.001 4.459 4.460 0.000 0.000 0.286 89 C C 2.129 177.126 174.990 0.012 0.000 1.412 89 C CA 0.526 59.589 59.018 0.075 0.000 1.786 89 C CB -1.730 26.085 27.740 0.125 0.000 1.835 89 C HN 0.824 nan 8.230 nan 0.000 0.533 90 G N 0.203 109.025 108.800 0.037 0.000 2.939 90 G HA2 0.037 3.997 3.960 0.000 0.000 0.210 90 G HA3 0.037 3.997 3.960 0.000 0.000 0.210 90 G C 1.525 176.435 174.900 0.017 0.000 1.160 90 G CA 0.552 45.673 45.100 0.036 0.000 0.770 90 G HN 0.502 nan 8.290 nan 0.000 0.543 91 S N 1.018 116.724 115.700 0.010 0.000 2.372 91 S HA -0.174 4.296 4.470 0.000 0.000 0.227 91 S C 2.493 177.071 174.600 -0.037 0.000 1.044 91 S CA 1.528 59.723 58.200 -0.008 0.000 1.050 91 S CB -0.518 62.676 63.200 -0.010 0.000 0.901 91 S HN 0.508 nan 8.310 nan 0.000 0.447 92 G N 0.806 109.586 108.800 -0.035 0.000 2.408 92 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 92 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 92 G C 1.320 176.191 174.900 -0.048 0.000 1.150 92 G CA 0.672 45.744 45.100 -0.046 0.000 0.776 92 G HN 0.430 nan 8.290 nan 0.000 0.542 93 L N 0.099 121.305 121.223 -0.029 0.000 2.341 93 L HA 0.349 4.690 4.340 0.000 0.000 0.214 93 L C 2.503 179.332 176.870 -0.068 0.000 1.115 93 L CA 1.090 55.917 54.840 -0.023 0.000 0.820 93 L CB -0.258 41.816 42.059 0.024 0.000 0.944 93 L HN 0.134 nan 8.230 nan 0.000 0.452 94 R N 0.136 120.591 120.500 -0.076 0.000 2.090 94 R HA 0.089 4.429 4.340 0.000 0.000 0.228 94 R C 2.133 178.318 176.300 -0.191 0.000 1.110 94 R CA 1.408 57.422 56.100 -0.145 0.000 0.973 94 R CB -0.752 29.507 30.300 -0.068 0.000 0.869 94 R HN 0.364 nan 8.270 nan 0.000 0.440 95 A N -0.124 122.603 122.820 -0.154 0.000 1.978 95 A HA -0.095 4.225 4.320 0.000 0.000 0.220 95 A C 2.232 179.701 177.584 -0.191 0.000 1.170 95 A CA 1.723 53.642 52.037 -0.198 0.000 0.636 95 A CB -0.651 18.214 19.000 -0.226 0.000 0.810 95 A HN 0.171 nan 8.150 nan 0.000 0.448 96 V N -0.263 119.554 119.914 -0.162 0.000 2.295 96 V HA -0.247 3.874 4.120 0.000 0.000 0.246 96 V C 3.051 179.035 176.094 -0.183 0.000 1.049 96 V CA 1.995 64.212 62.300 -0.139 0.000 1.024 96 V CB -1.254 30.514 31.823 -0.092 0.000 0.648 96 V HN 0.616 nan 8.190 nan 0.000 0.447 97 A N -0.224 122.417 122.820 -0.298 0.000 1.898 97 A HA -0.128 4.192 4.320 0.000 0.000 0.216 97 A C 2.202 179.546 177.584 -0.400 0.000 1.181 97 A CA 1.667 53.413 52.037 -0.485 0.000 0.620 97 A CB -0.582 17.775 19.000 -1.072 0.000 0.819 97 A HN 0.498 nan 8.150 nan 0.000 0.442 98 L N -0.568 120.456 121.223 -0.331 0.000 2.127 98 L HA -0.163 4.177 4.340 0.000 0.000 0.211 98 L C 2.726 179.565 176.870 -0.052 0.000 1.089 98 L CA 1.082 55.840 54.840 -0.137 0.000 0.757 98 L CB -0.672 41.382 42.059 -0.009 0.000 0.899 98 L HN 0.503 nan 8.230 nan 0.000 0.434 99 G N -0.773 107.971 108.800 -0.093 0.000 2.421 99 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 99 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 99 G C 1.611 176.486 174.900 -0.042 0.000 1.143 99 G CA 0.379 45.444 45.100 -0.057 0.000 0.784 99 G HN 0.169 nan 8.290 nan 0.000 0.541 100 M N 0.443 120.000 119.600 -0.071 0.000 2.117 100 M HA -0.053 4.427 4.480 0.000 0.000 0.262 100 M C 2.389 178.680 176.300 -0.016 0.000 1.065 100 M CA 1.527 56.801 55.300 -0.044 0.000 1.114 100 M CB -0.572 31.991 32.600 -0.062 0.000 1.361 100 M HN 0.303 nan 8.290 nan 0.000 0.408 101 Q N -0.335 119.451 119.800 -0.025 0.000 2.172 101 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 101 Q C 2.013 178.032 176.000 0.031 0.000 0.964 101 Q CA 1.137 56.950 55.803 0.016 0.000 0.855 101 Q CB -0.070 28.680 28.738 0.020 0.000 0.918 101 Q HN 0.538 nan 8.270 nan 0.000 0.444 102 Q N 0.451 120.273 119.800 0.037 0.000 2.096 102 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 102 Q C 2.032 178.052 176.000 0.034 0.000 0.982 102 Q CA 1.360 57.192 55.803 0.050 0.000 0.850 102 Q CB -0.196 28.585 28.738 0.072 0.000 0.901 102 Q HN 0.487 nan 8.270 nan 0.000 0.422 103 I N 0.139 120.724 120.570 0.025 0.000 2.333 103 I HA -0.132 4.038 4.170 0.000 0.000 0.246 103 I C 2.304 178.434 176.117 0.022 0.000 1.106 103 I CA 0.738 62.050 61.300 0.020 0.000 1.411 103 I CB -0.437 37.571 38.000 0.013 0.000 1.082 103 I HN 0.027 nan 8.210 nan 0.000 0.420 104 A N 0.886 123.720 122.820 0.024 0.000 1.908 104 A HA -0.229 4.091 4.320 0.000 0.000 0.218 104 A C 2.269 179.871 177.584 0.029 0.000 1.181 104 A CA 2.411 54.465 52.037 0.029 0.000 0.627 104 A CB -1.176 17.848 19.000 0.039 0.000 0.818 104 A HN 0.511 nan 8.150 nan 0.000 0.445 105 T N -3.934 110.637 114.554 0.029 0.000 3.272 105 T HA 0.402 4.753 4.350 0.000 0.000 0.250 105 T C 1.264 175.976 174.700 0.021 0.000 1.082 105 T CA 0.974 63.090 62.100 0.026 0.000 0.968 105 T CB -0.384 68.500 68.868 0.026 0.000 1.015 105 T HN 1.715 nan 8.240 nan 0.000 0.563 106 G N 1.686 110.498 108.800 0.020 0.000 2.180 106 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 106 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 106 G C 0.564 175.474 174.900 0.017 0.000 0.989 106 G CA 0.444 45.555 45.100 0.017 0.000 0.692 106 G HN 0.579 nan 8.290 nan 0.000 0.526 107 D N 0.180 120.592 120.400 0.020 0.000 2.317 107 D HA 0.377 5.017 4.640 0.000 0.000 0.211 107 D C 1.337 177.652 176.300 0.025 0.000 0.966 107 D CA 1.455 55.468 54.000 0.020 0.000 0.876 107 D CB 0.326 41.139 40.800 0.021 0.000 0.927 107 D HN 0.930 nan 8.370 nan 0.000 0.519 108 A N -0.731 122.105 122.820 0.027 0.000 2.594 108 A HA 0.519 4.839 4.320 0.000 0.000 0.295 108 A C 0.353 177.950 177.584 0.021 0.000 1.071 108 A CA -0.476 51.577 52.037 0.028 0.000 0.685 108 A CB 1.645 20.669 19.000 0.040 0.000 1.285 108 A HN -0.110 nan 8.150 nan 0.000 0.405 109 S N -0.157 115.554 115.700 0.018 0.000 2.545 109 S HA 0.389 4.859 4.470 0.000 0.000 0.232 109 S C 0.269 174.875 174.600 0.011 0.000 1.070 109 S CA 0.627 58.835 58.200 0.014 0.000 0.923 109 S CB 0.043 63.250 63.200 0.012 0.000 0.806 109 S HN 0.558 nan 8.310 nan 0.000 0.506 110 I N 2.429 123.005 120.570 0.011 0.000 2.512 110 I HA 0.387 4.558 4.170 0.000 0.000 0.287 110 I C -1.566 174.553 176.117 0.002 0.000 1.069 110 I CA -0.438 60.865 61.300 0.005 0.000 1.056 110 I CB 2.054 40.056 38.000 0.005 0.000 1.229 110 I HN 0.043 nan 8.210 nan 0.000 0.429 111 I N 6.664 127.230 120.570 -0.007 0.000 2.509 111 I HA 0.425 4.595 4.170 0.000 0.000 0.293 111 I C -0.294 175.802 176.117 -0.035 0.000 1.020 111 I CA -0.903 60.385 61.300 -0.021 0.000 1.088 111 I CB 2.181 40.166 38.000 -0.025 0.000 1.267 111 I HN 0.095 nan 8.210 nan 0.000 0.430 112 V N 4.976 124.860 119.914 -0.050 0.000 2.328 112 V HA 0.744 4.864 4.120 0.000 0.000 0.278 112 V C 0.360 176.395 176.094 -0.099 0.000 1.021 112 V CA -0.432 61.833 62.300 -0.058 0.000 0.838 112 V CB 1.165 32.960 31.823 -0.047 0.000 0.999 112 V HN 0.898 nan 8.190 nan 0.000 0.447 113 A N 3.659 126.421 122.820 -0.097 0.000 2.384 113 A HA 1.082 5.402 4.320 0.000 0.000 0.312 113 A C 0.243 177.764 177.584 -0.106 0.000 1.113 113 A CA 0.033 51.988 52.037 -0.137 0.000 0.779 113 A CB 2.124 21.036 19.000 -0.147 0.000 1.307 113 A HN 1.449 nan 8.150 nan 0.000 0.436 114 G N -1.143 107.582 108.800 -0.125 0.000 2.404 114 G HA2 0.598 4.558 3.960 0.000 0.000 0.253 114 G HA3 0.598 4.558 3.960 0.000 0.000 0.253 114 G C -0.370 174.471 174.900 -0.098 0.000 1.253 114 G CA 0.364 45.410 45.100 -0.089 0.000 0.917 114 G HN 1.896 nan 8.290 nan 0.000 0.480 115 G N -0.505 108.251 108.800 -0.073 0.000 2.659 115 G HA2 0.787 4.747 3.960 0.000 0.000 0.296 115 G HA3 0.787 4.747 3.960 0.000 0.000 0.296 115 G C -0.456 174.405 174.900 -0.065 0.000 1.369 115 G CA 0.004 45.063 45.100 -0.070 0.000 0.937 115 G HN 1.376 nan 8.290 nan 0.000 0.485 116 M N -0.317 119.244 119.600 -0.066 0.000 2.631 116 M HA 0.969 5.449 4.480 0.000 0.000 0.288 116 M C -1.528 174.734 176.300 -0.063 0.000 1.260 116 M CA -1.064 54.192 55.300 -0.073 0.000 0.842 116 M CB 2.849 35.401 32.600 -0.079 0.000 1.743 116 M HN 0.405 nan 8.290 nan 0.000 0.461 117 E N 0.486 120.643 120.200 -0.072 0.000 2.506 117 E HA 0.304 4.654 4.350 0.000 0.000 0.308 117 E C -1.981 174.586 176.600 -0.054 0.000 0.931 117 E CA 0.015 56.383 56.400 -0.054 0.000 0.800 117 E CB 2.148 31.820 29.700 -0.046 0.000 1.292 117 E HN 0.714 nan 8.360 nan 0.000 0.401 118 S N 5.352 121.025 115.700 -0.045 0.000 2.665 118 S HA 0.263 4.733 4.470 0.000 0.000 0.230 118 S C 0.973 175.580 174.600 0.011 0.000 1.326 118 S CA -0.339 57.841 58.200 -0.033 0.000 1.055 118 S CB -0.046 63.118 63.200 -0.061 0.000 1.178 118 S HN 0.686 nan 8.310 nan 0.000 0.489 119 M N 1.620 121.249 119.600 0.048 0.000 2.279 119 M HA -0.070 4.411 4.480 0.000 0.000 0.264 119 M C 2.206 178.617 176.300 0.186 0.000 1.062 119 M CA 1.129 56.505 55.300 0.126 0.000 1.099 119 M CB -0.352 32.343 32.600 0.157 0.000 1.394 119 M HN 0.504 nan 8.290 nan 0.000 0.426 120 S N 0.046 115.772 115.700 0.044 0.000 2.383 120 S HA 0.005 4.475 4.470 0.000 0.000 0.227 120 S C 1.788 176.341 174.600 -0.079 0.000 1.026 120 S CA 1.011 59.116 58.200 -0.160 0.000 0.981 120 S CB -0.028 63.041 63.200 -0.218 0.000 0.818 120 S HN 0.401 nan 8.310 nan 0.000 0.472 121 M N 1.072 120.657 119.600 -0.026 0.000 2.558 121 M HA 0.273 4.753 4.480 0.000 0.000 0.255 121 M C 0.893 177.210 176.300 0.028 0.000 1.113 121 M CA -0.119 55.177 55.300 -0.008 0.000 1.097 121 M CB -1.441 31.149 32.600 -0.017 0.000 1.426 121 M HN 0.155 nan 8.290 nan 0.000 0.488 122 A N 2.973 125.820 122.820 0.046 0.000 2.566 122 A HA 0.268 4.588 4.320 0.000 0.000 0.245 122 A C -2.091 175.539 177.584 0.076 0.000 1.056 122 A CA -0.566 51.503 52.037 0.053 0.000 0.757 122 A CB -0.952 18.081 19.000 0.054 0.000 0.979 122 A HN 0.160 nan 8.150 nan 0.000 0.508 123 P HA 0.496 nan 4.420 nan 0.000 0.284 123 P C -0.718 176.652 177.300 0.117 0.000 1.292 123 P CA -0.421 62.753 63.100 0.122 0.000 0.800 123 P CB 0.538 32.292 31.700 0.089 0.000 1.188 124 H N -1.647 117.448 119.070 0.042 0.000 2.479 124 H HA 0.591 5.147 4.556 0.001 0.000 0.335 124 H C 0.047 175.406 175.328 0.052 0.000 1.142 124 H CA -0.186 55.889 56.048 0.045 0.000 1.234 124 H CB 0.579 30.364 29.762 0.038 0.000 1.503 124 H HN 0.630 nan 8.280 nan 0.000 0.510 125 C N 1.015 120.403 119.300 0.147 0.000 3.323 125 C HA 1.007 5.468 4.460 0.000 0.000 0.324 125 C C -1.084 173.997 174.990 0.152 0.000 1.428 125 C CA -0.397 58.697 59.018 0.127 0.000 1.368 125 C CB 0.866 28.656 27.740 0.083 0.000 1.731 125 C HN 1.063 nan 8.230 nan 0.000 0.455 126 A N 0.218 123.133 122.820 0.159 0.000 2.594 126 A HA 0.639 4.959 4.320 0.000 0.000 0.296 126 A C -1.352 176.317 177.584 0.141 0.000 1.056 126 A CA -0.271 51.880 52.037 0.189 0.000 0.693 126 A CB 0.528 19.732 19.000 0.340 0.000 1.278 126 A HN 1.431 nan 8.150 nan 0.000 0.408 127 H N 2.005 121.087 119.070 0.020 0.000 2.690 127 H HA 0.580 5.136 4.556 0.001 0.000 0.314 127 H C -0.718 174.561 175.328 -0.081 0.000 1.069 127 H CA 0.169 56.203 56.048 -0.022 0.000 1.436 127 H CB 0.677 30.425 29.762 -0.024 0.000 1.462 127 H HN 0.512 nan 8.280 nan 0.000 0.511 128 L N 5.287 126.192 121.223 -0.529 0.000 3.510 128 L HA 0.233 4.573 4.340 0.000 0.000 0.324 128 L C 1.886 178.506 176.870 -0.416 0.000 1.307 128 L CA -0.125 54.449 54.840 -0.444 0.000 1.011 128 L CB 0.390 42.305 42.059 -0.241 0.000 1.422 128 L HN 0.548 nan 8.230 nan 0.000 0.617 129 R N 0.491 120.634 120.500 -0.593 0.000 2.100 129 R HA 0.087 4.428 4.340 0.000 0.000 0.220 129 R C 2.056 178.233 176.300 -0.204 0.000 1.091 129 R CA 1.093 57.028 56.100 -0.275 0.000 0.986 129 R CB -0.070 30.177 30.300 -0.089 0.000 0.888 129 R HN 0.333 nan 8.270 nan 0.000 0.444 130 G N 0.533 109.180 108.800 -0.254 0.000 2.848 130 G HA2 0.227 4.187 3.960 0.000 0.000 0.208 130 G HA3 0.227 4.187 3.960 0.000 0.000 0.208 130 G C 0.487 175.309 174.900 -0.130 0.000 1.152 130 G CA 0.411 45.444 45.100 -0.112 0.000 0.789 130 G HN 0.538 nan 8.290 nan 0.000 0.531 131 G N -1.535 107.152 108.800 -0.188 0.000 2.814 131 G HA2 -0.003 3.958 3.960 0.000 0.000 0.677 131 G HA3 -0.003 3.958 3.960 0.000 0.000 0.677 131 G C -0.544 174.238 174.900 -0.196 0.000 1.429 131 G CA -0.365 44.633 45.100 -0.169 0.000 0.868 131 G HN 0.943 nan 8.290 nan 0.000 0.553 132 V N 2.138 121.938 119.914 -0.190 0.000 2.380 132 V HA 0.283 4.404 4.120 0.000 0.000 0.268 132 V C 1.215 177.255 176.094 -0.091 0.000 1.008 132 V CA -0.501 61.687 62.300 -0.188 0.000 0.823 132 V CB 1.030 32.650 31.823 -0.338 0.000 1.053 132 V HN 0.780 nan 8.190 nan 0.000 0.446 133 K N 2.091 122.455 120.400 -0.060 0.000 2.059 133 K HA -0.067 4.254 4.320 0.000 0.000 0.212 133 K C 0.571 177.165 176.600 -0.011 0.000 1.050 133 K CA 1.794 58.063 56.287 -0.031 0.000 0.927 133 K CB 0.065 32.552 32.500 -0.021 0.000 0.714 133 K HN 0.672 nan 8.250 nan 0.000 0.447 134 M N -1.889 117.712 119.600 0.000 0.000 2.373 134 M HA 0.404 4.884 4.480 0.000 0.000 0.290 134 M C -1.384 174.940 176.300 0.040 0.000 1.143 134 M CA 0.285 55.597 55.300 0.021 0.000 0.949 134 M CB 2.335 34.945 32.600 0.015 0.000 1.756 134 M HN 0.383 nan 8.290 nan 0.000 0.494 135 G N 2.612 111.449 108.800 0.061 0.000 2.629 135 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 135 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 135 G C -1.614 173.367 174.900 0.136 0.000 1.232 135 G CA -0.703 44.444 45.100 0.078 0.000 0.803 135 G HN 0.822 nan 8.290 nan 0.000 0.638 136 D N -0.303 120.167 120.400 0.116 0.000 2.390 136 D HA 0.566 5.206 4.640 0.000 0.000 0.236 136 D C 0.728 177.174 176.300 0.243 0.000 1.189 136 D CA 1.383 55.460 54.000 0.127 0.000 0.887 136 D CB 0.394 41.218 40.800 0.041 0.000 1.198 136 D HN 0.788 nan 8.370 nan 0.000 0.444 137 F N -2.587 117.373 119.950 0.016 0.000 2.754 137 F HA 0.578 5.106 4.527 0.001 0.000 0.320 137 F C -0.810 175.007 175.800 0.028 0.000 1.156 137 F CA -1.335 56.677 58.000 0.021 0.000 0.950 137 F CB 1.367 40.377 39.000 0.018 0.000 1.388 137 F HN -0.131 nan 8.300 nan 0.000 0.485 138 K N 1.992 122.444 120.400 0.087 0.000 2.185 138 K HA 0.437 4.757 4.320 0.000 0.000 0.269 138 K C -0.923 175.697 176.600 0.034 0.000 0.987 138 K CA -0.898 55.376 56.287 -0.020 0.000 0.865 138 K CB 1.627 34.162 32.500 0.058 0.000 1.090 138 K HN 0.511 nan 8.250 nan 0.000 0.450 139 M N 3.703 123.270 119.600 -0.056 0.000 2.105 139 M HA 0.213 4.693 4.480 0.000 0.000 0.350 139 M C -0.235 176.153 176.300 0.146 0.000 1.308 139 M CA -0.872 54.477 55.300 0.082 0.000 1.108 139 M CB 0.344 32.971 32.600 0.045 0.000 1.622 139 M HN 0.475 nan 8.290 nan 0.000 0.468 140 I N 3.309 123.951 120.570 0.120 0.000 2.519 140 I HA 0.024 4.195 4.170 0.000 0.000 0.287 140 I C 0.622 176.655 176.117 -0.141 0.000 1.047 140 I CA 0.157 61.474 61.300 0.029 0.000 1.381 140 I CB 0.576 38.588 38.000 0.021 0.000 1.417 140 I HN 0.450 nan 8.210 nan 0.000 0.540 141 D N 4.369 124.595 120.400 -0.290 0.000 2.393 141 D HA 0.032 4.672 4.640 0.000 0.000 0.232 141 D C 1.307 177.446 176.300 -0.268 0.000 1.192 141 D CA 0.046 53.687 54.000 -0.598 0.000 0.882 141 D CB 0.888 41.432 40.800 -0.425 0.000 1.038 141 D HN 0.718 nan 8.370 nan 0.000 0.499 142 T N 1.597 116.026 114.554 -0.209 0.000 2.737 142 T HA -0.302 4.048 4.350 0.000 0.000 0.269 142 T C 2.002 176.653 174.700 -0.081 0.000 1.040 142 T CA 1.270 63.312 62.100 -0.097 0.000 1.142 142 T CB -0.308 68.531 68.868 -0.048 0.000 0.861 142 T HN 0.508 nan 8.240 nan 0.000 0.456 143 M N 0.588 120.142 119.600 -0.077 0.000 2.080 143 M HA -0.027 4.454 4.480 0.000 0.000 0.260 143 M C 2.170 178.423 176.300 -0.079 0.000 1.068 143 M CA 1.921 57.191 55.300 -0.050 0.000 1.109 143 M CB -0.279 32.319 32.600 -0.002 0.000 1.342 143 M HN 0.282 nan 8.290 nan 0.000 0.405 144 I N -0.220 120.296 120.570 -0.089 0.000 2.406 144 I HA -0.208 3.962 4.170 0.000 0.000 0.249 144 I C 2.350 178.407 176.117 -0.100 0.000 1.122 144 I CA 0.951 62.193 61.300 -0.096 0.000 1.431 144 I CB -0.603 37.363 38.000 -0.057 0.000 1.087 144 I HN 0.314 nan 8.210 nan 0.000 0.424 145 K N 1.464 121.813 120.400 -0.085 0.000 2.025 145 K HA -0.151 4.170 4.320 0.000 0.000 0.207 145 K C 1.373 177.925 176.600 -0.079 0.000 1.049 145 K CA 1.707 57.949 56.287 -0.075 0.000 0.933 145 K CB -0.077 32.385 32.500 -0.063 0.000 0.714 145 K HN 0.181 nan 8.250 nan 0.000 0.438 146 D N -1.798 118.559 120.400 -0.072 0.000 2.379 146 D HA 0.141 4.781 4.640 0.000 0.000 0.208 146 D C 1.146 177.409 176.300 -0.061 0.000 1.065 146 D CA 0.736 54.698 54.000 -0.064 0.000 0.848 146 D CB 1.073 41.844 40.800 -0.048 0.000 0.949 146 D HN 0.430 nan 8.370 nan 0.000 0.509 147 G N -0.267 108.489 108.800 -0.074 0.000 2.692 147 G HA2 0.141 4.102 3.960 0.000 0.000 0.201 147 G HA3 0.141 4.102 3.960 0.000 0.000 0.201 147 G C 1.333 176.182 174.900 -0.085 0.000 1.063 147 G CA -0.043 45.012 45.100 -0.075 0.000 0.790 147 G HN 0.129 nan 8.290 nan 0.000 0.599 148 L N 0.637 121.780 121.223 -0.132 0.000 2.685 148 L HA 0.265 4.605 4.340 0.000 0.000 0.235 148 L C 0.343 177.047 176.870 -0.277 0.000 1.070 148 L CA 0.414 55.114 54.840 -0.234 0.000 0.888 148 L CB 0.867 42.694 42.059 -0.387 0.000 1.203 148 L HN -0.034 nan 8.230 nan 0.000 0.499 149 T N -0.169 114.281 114.554 -0.175 0.000 2.837 149 T HA 0.170 4.520 4.350 0.000 0.000 0.285 149 T C -0.599 174.071 174.700 -0.050 0.000 0.984 149 T CA -0.387 61.653 62.100 -0.100 0.000 1.049 149 T CB 2.003 70.824 68.868 -0.078 0.000 0.947 149 T HN -0.109 nan 8.240 nan 0.000 0.472 150 D N 1.604 122.008 120.400 0.007 0.000 2.343 150 D HA 0.374 5.014 4.640 0.000 0.000 0.255 150 D C 0.887 177.096 176.300 -0.152 0.000 1.187 150 D CA -0.323 53.679 54.000 0.004 0.000 0.875 150 D CB 0.790 41.656 40.800 0.111 0.000 1.136 150 D HN 0.564 nan 8.370 nan 0.000 0.469 151 A N 3.383 126.005 122.820 -0.331 0.000 2.239 151 A HA 0.000 4.320 4.320 0.000 0.000 0.209 151 A C 1.086 178.229 177.584 -0.735 0.000 1.171 151 A CA 0.628 52.328 52.037 -0.562 0.000 0.768 151 A CB -0.449 18.133 19.000 -0.697 0.000 0.790 151 A HN 0.612 nan 8.150 nan 0.000 0.478 152 F N -3.223 116.564 119.950 -0.273 0.000 2.514 152 F HA 0.191 4.718 4.527 0.001 0.000 0.281 152 F C 1.410 176.790 175.800 -0.700 0.000 1.060 152 F CA 0.495 58.189 58.000 -0.510 0.000 1.397 152 F CB -0.068 38.540 39.000 -0.653 0.000 1.129 152 F HN 0.208 nan 8.300 nan 0.000 0.620 153 Y N -0.302 119.900 120.300 -0.163 0.000 2.531 153 Y HA 0.422 4.973 4.550 0.000 0.000 0.249 153 Y C 1.719 177.281 175.900 -0.563 0.000 1.168 153 Y CA 0.014 57.851 58.100 -0.437 0.000 1.226 153 Y CB 0.511 38.527 38.460 -0.741 0.000 1.177 153 Y HN 0.158 nan 8.280 nan 0.000 0.527 154 G N 0.474 109.117 108.800 -0.260 0.000 2.166 154 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 154 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 154 G C -0.278 174.624 174.900 0.004 0.000 0.986 154 G CA 0.823 45.853 45.100 -0.117 0.000 0.683 154 G HN 0.465 nan 8.290 nan 0.000 0.527 155 Y N -1.909 118.458 120.300 0.112 0.000 2.662 155 Y HA 0.828 5.378 4.550 0.000 0.000 0.335 155 Y C 0.170 176.137 175.900 0.111 0.000 1.066 155 Y CA -3.303 54.867 58.100 0.117 0.000 1.116 155 Y CB 0.402 38.932 38.460 0.115 0.000 1.308 155 Y HN 0.218 nan 8.280 nan 0.000 0.502 156 H N 2.159 121.424 119.070 0.325 0.000 2.690 156 H HA 0.169 4.725 4.556 0.000 0.000 0.365 156 H C 1.159 176.502 175.328 0.025 0.000 1.142 156 H CA 0.046 56.198 56.048 0.173 0.000 1.417 156 H CB 1.243 31.138 29.762 0.221 0.000 1.446 156 H HN 0.814 nan 8.280 nan 0.000 0.599 157 M N 3.002 122.792 119.600 0.318 0.000 2.143 157 M HA -0.139 4.341 4.480 0.000 0.000 0.258 157 M C 2.272 178.320 176.300 -0.419 0.000 1.071 157 M CA 1.603 56.987 55.300 0.141 0.000 1.088 157 M CB -1.604 31.234 32.600 0.396 0.000 1.360 157 M HN 0.795 nan 8.290 nan 0.000 0.404 158 G N -0.778 107.571 108.800 -0.752 0.000 2.448 158 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 158 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 158 G C 1.481 175.584 174.900 -1.328 0.000 1.127 158 G CA 1.466 45.374 45.100 -1.987 0.000 0.766 158 G HN 0.473 nan 8.290 nan 0.000 0.552 159 T N 0.750 114.813 114.554 -0.818 0.000 2.985 159 T HA -0.081 4.269 4.350 0.000 0.000 0.266 159 T C 2.742 177.103 174.700 -0.565 0.000 1.076 159 T CA 1.739 63.472 62.100 -0.612 0.000 1.135 159 T CB -0.310 68.128 68.868 -0.716 0.000 0.890 159 T HN 0.556 nan 8.240 nan 0.000 0.480 160 T N 0.440 114.735 114.554 -0.431 0.000 2.985 160 T HA 0.221 4.571 4.350 0.000 0.000 0.266 160 T C 2.253 176.763 174.700 -0.317 0.000 1.076 160 T CA 0.747 62.698 62.100 -0.248 0.000 1.135 160 T CB -0.364 68.478 68.868 -0.044 0.000 0.890 160 T HN 0.293 nan 8.240 nan 0.000 0.480 161 A N 1.577 124.055 122.820 -0.570 0.000 1.968 161 A HA 0.006 4.326 4.320 0.000 0.000 0.217 161 A C 2.458 179.843 177.584 -0.331 0.000 1.169 161 A CA 1.011 52.712 52.037 -0.560 0.000 0.638 161 A CB -0.450 17.855 19.000 -1.159 0.000 0.812 161 A HN 0.407 nan 8.150 nan 0.000 0.446 162 E N 0.707 120.701 120.200 -0.344 0.000 2.051 162 E HA -0.173 4.177 4.350 0.000 0.000 0.192 162 E C 1.735 178.249 176.600 -0.144 0.000 0.991 162 E CA 1.141 57.420 56.400 -0.201 0.000 0.799 162 E CB -0.409 29.170 29.700 -0.201 0.000 0.748 162 E HN 0.560 nan 8.360 nan 0.000 0.449 163 N N 0.673 119.269 118.700 -0.173 0.000 2.060 163 N HA -0.156 4.584 4.740 0.000 0.000 0.195 163 N C 2.042 177.526 175.510 -0.042 0.000 1.028 163 N CA 1.046 54.029 53.050 -0.111 0.000 0.861 163 N CB -0.701 37.716 38.487 -0.118 0.000 1.029 163 N HN 0.009 nan 8.380 nan 0.000 0.428 164 V N 1.480 121.377 119.914 -0.029 0.000 2.407 164 V HA -0.203 3.917 4.120 0.000 0.000 0.248 164 V C 2.357 178.514 176.094 0.106 0.000 1.055 164 V CA 1.693 64.038 62.300 0.075 0.000 1.049 164 V CB -0.908 30.932 31.823 0.029 0.000 0.662 164 V HN 0.337 nan 8.190 nan 0.000 0.455 165 A N -0.240 122.591 122.820 0.019 0.000 1.858 165 A HA -0.270 4.050 4.320 0.000 0.000 0.216 165 A C 2.354 179.966 177.584 0.045 0.000 1.190 165 A CA 2.190 54.245 52.037 0.031 0.000 0.617 165 A CB -0.546 18.449 19.000 -0.008 0.000 0.827 165 A HN 0.490 nan 8.150 nan 0.000 0.443 166 K N -0.487 119.918 120.400 0.008 0.000 2.032 166 K HA -0.274 4.046 4.320 0.000 0.000 0.209 166 K C 2.354 178.953 176.600 -0.002 0.000 1.048 166 K CA 1.981 58.266 56.287 -0.004 0.000 0.927 166 K CB -0.232 32.251 32.500 -0.029 0.000 0.712 166 K HN 0.671 nan 8.250 nan 0.000 0.441 167 Q N -0.413 119.391 119.800 0.005 0.000 1.975 167 Q HA -0.184 4.157 4.340 0.000 0.000 0.205 167 Q C 1.097 177.048 176.000 -0.082 0.000 0.990 167 Q CA 1.991 57.763 55.803 -0.051 0.000 0.845 167 Q CB -0.259 28.461 28.738 -0.031 0.000 0.913 167 Q HN 0.451 nan 8.270 nan 0.000 0.420 168 W N 1.619 122.894 121.300 -0.042 0.000 3.446 168 W HA 0.149 4.810 4.660 0.000 0.000 0.298 168 W C -0.024 176.477 176.519 -0.030 0.000 1.299 168 W CA 0.179 57.502 57.345 -0.036 0.000 1.686 168 W CB 0.024 29.459 29.460 -0.040 0.000 1.046 168 W HN 0.377 nan 8.180 nan 0.000 0.746 169 Q N 0.176 120.043 119.800 0.112 0.000 2.378 169 Q HA -0.240 4.100 4.340 0.000 0.000 0.296 169 Q C -0.039 176.014 176.000 0.088 0.000 1.209 169 Q CA 0.407 56.252 55.803 0.071 0.000 0.910 169 Q CB -1.804 26.956 28.738 0.037 0.000 1.240 169 Q HN 0.381 nan 8.270 nan 0.000 0.499 170 L N 0.552 121.837 121.223 0.103 0.000 2.426 170 L HA 0.182 4.523 4.340 0.000 0.000 0.271 170 L C 1.159 178.056 176.870 0.045 0.000 1.169 170 L CA 0.067 54.948 54.840 0.068 0.000 0.836 170 L CB 0.786 42.871 42.059 0.044 0.000 1.112 170 L HN 0.206 nan 8.230 nan 0.000 0.465 171 S N 1.953 117.678 115.700 0.041 0.000 2.768 171 S HA 0.398 4.868 4.470 0.000 0.000 0.300 171 S C 0.692 175.315 174.600 0.037 0.000 1.122 171 S CA -0.807 57.414 58.200 0.036 0.000 0.995 171 S CB 1.798 65.019 63.200 0.035 0.000 1.195 171 S HN 0.609 nan 8.310 nan 0.000 0.547 172 R N 0.752 121.273 120.500 0.036 0.000 2.075 172 R HA -0.044 4.296 4.340 0.000 0.000 0.232 172 R C 1.407 177.735 176.300 0.047 0.000 1.126 172 R CA 2.205 58.329 56.100 0.041 0.000 0.963 172 R CB -1.260 29.060 30.300 0.034 0.000 0.858 172 R HN 0.774 nan 8.270 nan 0.000 0.435 173 D N 0.269 120.695 120.400 0.043 0.000 2.077 173 D HA -0.187 4.453 4.640 0.000 0.000 0.196 173 D C 1.619 177.956 176.300 0.061 0.000 0.986 173 D CA 1.423 55.452 54.000 0.047 0.000 0.829 173 D CB -0.350 40.473 40.800 0.039 0.000 0.983 173 D HN 0.466 nan 8.370 nan 0.000 0.453 174 E N 0.780 121.016 120.200 0.060 0.000 2.114 174 E HA -0.274 4.076 4.350 0.000 0.000 0.199 174 E C 2.031 178.691 176.600 0.100 0.000 1.008 174 E CA 1.410 57.853 56.400 0.073 0.000 0.810 174 E CB 0.084 29.817 29.700 0.054 0.000 0.739 174 E HN 0.332 nan 8.360 nan 0.000 0.456 175 Q N -0.084 119.764 119.800 0.080 0.000 2.016 175 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 175 Q C 1.939 178.029 176.000 0.150 0.000 0.978 175 Q CA 1.655 57.519 55.803 0.101 0.000 0.833 175 Q CB -0.022 28.760 28.738 0.073 0.000 0.895 175 Q HN 0.289 nan 8.270 nan 0.000 0.427 176 D N 0.433 120.897 120.400 0.106 0.000 2.178 176 D HA -0.116 4.524 4.640 0.000 0.000 0.201 176 D C 1.636 177.990 176.300 0.089 0.000 0.980 176 D CA 1.199 55.253 54.000 0.091 0.000 0.842 176 D CB -0.151 40.686 40.800 0.061 0.000 0.948 176 D HN 0.288 nan 8.370 nan 0.000 0.472 177 A N -0.041 122.838 122.820 0.098 0.000 1.898 177 A HA -0.130 4.190 4.320 0.000 0.000 0.216 177 A C 2.035 179.677 177.584 0.097 0.000 1.181 177 A CA 0.786 52.871 52.037 0.080 0.000 0.620 177 A CB -0.944 18.104 19.000 0.080 0.000 0.819 177 A HN 0.282 nan 8.150 nan 0.000 0.442 178 F N 0.838 120.794 119.950 0.011 0.000 2.186 178 F HA -0.026 4.501 4.527 0.000 0.000 0.299 178 F C 2.449 178.251 175.800 0.003 0.000 1.090 178 F CA 1.094 59.098 58.000 0.007 0.000 1.307 178 F CB -0.169 38.837 39.000 0.010 0.000 1.019 178 F HN 0.249 nan 8.300 nan 0.000 0.489 179 A N -0.511 122.412 122.820 0.171 0.000 1.897 179 A HA -0.080 4.240 4.320 0.000 0.000 0.215 179 A C 2.267 179.834 177.584 -0.029 0.000 1.181 179 A CA 1.736 53.823 52.037 0.085 0.000 0.620 179 A CB -1.246 17.823 19.000 0.115 0.000 0.821 179 A HN 0.228 nan 8.150 nan 0.000 0.443 180 V N -0.135 119.765 119.914 -0.023 0.000 2.358 180 V HA -0.188 3.932 4.120 0.000 0.000 0.246 180 V C 3.035 179.077 176.094 -0.086 0.000 1.047 180 V CA 1.723 63.997 62.300 -0.045 0.000 1.035 180 V CB -1.043 30.767 31.823 -0.022 0.000 0.658 180 V HN 0.596 nan 8.190 nan 0.000 0.452 181 A N -0.840 121.908 122.820 -0.121 0.000 1.978 181 A HA -0.242 4.078 4.320 0.000 0.000 0.220 181 A C 2.539 179.995 177.584 -0.213 0.000 1.170 181 A CA 2.266 54.204 52.037 -0.165 0.000 0.636 181 A CB -0.646 18.235 19.000 -0.200 0.000 0.810 181 A HN 0.486 nan 8.150 nan 0.000 0.448 182 S N -1.306 114.229 115.700 -0.275 0.000 2.387 182 S HA -0.119 4.352 4.470 0.000 0.000 0.226 182 S C 2.054 176.580 174.600 -0.123 0.000 1.026 182 S CA 1.149 59.205 58.200 -0.240 0.000 0.972 182 S CB -0.288 62.749 63.200 -0.272 0.000 0.814 182 S HN 0.580 nan 8.310 nan 0.000 0.477 183 Q N 0.945 120.683 119.800 -0.103 0.000 2.311 183 Q HA 0.089 4.430 4.340 0.000 0.000 0.203 183 Q C 1.611 177.558 176.000 -0.088 0.000 0.954 183 Q CA 0.803 56.556 55.803 -0.083 0.000 0.885 183 Q CB -0.456 28.237 28.738 -0.075 0.000 0.963 183 Q HN 0.688 nan 8.270 nan 0.000 0.471 184 N N 0.224 118.870 118.700 -0.090 0.000 2.220 184 N HA -0.052 4.689 4.740 0.000 0.000 0.182 184 N C 1.618 177.077 175.510 -0.086 0.000 1.023 184 N CA 0.385 53.383 53.050 -0.085 0.000 0.856 184 N CB 0.194 38.636 38.487 -0.076 0.000 0.997 184 N HN 0.087 nan 8.380 nan 0.000 0.429 185 K N 1.065 121.412 120.400 -0.089 0.000 2.057 185 K HA -0.072 4.249 4.320 0.000 0.000 0.207 185 K C 2.129 178.699 176.600 -0.049 0.000 1.049 185 K CA 1.117 57.357 56.287 -0.079 0.000 0.931 185 K CB -0.100 32.346 32.500 -0.090 0.000 0.714 185 K HN 0.130 nan 8.250 nan 0.000 0.440 186 A N 1.704 124.516 122.820 -0.013 0.000 1.835 186 A HA -0.230 4.090 4.320 0.000 0.000 0.215 186 A C 2.101 179.706 177.584 0.035 0.000 1.199 186 A CA 1.491 53.579 52.037 0.084 0.000 0.615 186 A CB -0.596 18.447 19.000 0.071 0.000 0.838 186 A HN 0.267 nan 8.150 nan 0.000 0.444 187 E N -0.079 120.069 120.200 -0.087 0.000 2.114 187 E HA -0.262 4.088 4.350 0.000 0.000 0.199 187 E C 2.245 178.760 176.600 -0.143 0.000 1.008 187 E CA 1.436 57.706 56.400 -0.218 0.000 0.810 187 E CB -0.304 29.204 29.700 -0.320 0.000 0.739 187 E HN 0.516 nan 8.360 nan 0.000 0.456 188 A N 1.289 124.044 122.820 -0.108 0.000 1.841 188 A HA -0.143 4.177 4.320 0.000 0.000 0.216 188 A C 2.487 179.998 177.584 -0.123 0.000 1.199 188 A CA 2.513 54.489 52.037 -0.100 0.000 0.621 188 A CB -1.063 17.881 19.000 -0.093 0.000 0.835 188 A HN 0.375 nan 8.150 nan 0.000 0.445 189 A N -0.870 121.848 122.820 -0.170 0.000 1.927 189 A HA -0.320 4.000 4.320 0.000 0.000 0.220 189 A C 2.233 179.609 177.584 -0.346 0.000 1.185 189 A CA 2.312 54.132 52.037 -0.360 0.000 0.639 189 A CB -0.735 17.891 19.000 -0.624 0.000 0.820 189 A HN 0.731 nan 8.150 nan 0.000 0.451 190 Q N -0.435 119.314 119.800 -0.086 0.000 2.020 190 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 190 Q C 2.062 178.071 176.000 0.016 0.000 0.982 190 Q CA 1.860 57.726 55.803 0.104 0.000 0.838 190 Q CB -0.148 28.703 28.738 0.188 0.000 0.899 190 Q HN 0.652 nan 8.270 nan 0.000 0.423 191 K N 0.258 120.645 120.400 -0.022 0.000 2.063 191 K HA -0.160 4.160 4.320 0.000 0.000 0.208 191 K C 1.619 178.197 176.600 -0.036 0.000 1.048 191 K CA 1.382 57.660 56.287 -0.016 0.000 0.928 191 K CB -0.105 32.380 32.500 -0.025 0.000 0.713 191 K HN 0.298 nan 8.250 nan 0.000 0.442 192 D N -0.447 119.908 120.400 -0.075 0.000 2.350 192 D HA -0.054 4.586 4.640 0.000 0.000 0.216 192 D C 1.073 177.325 176.300 -0.080 0.000 0.968 192 D CA 1.092 55.042 54.000 -0.084 0.000 0.894 192 D CB 0.073 40.803 40.800 -0.118 0.000 0.909 192 D HN 0.481 nan 8.370 nan 0.000 0.520 193 G N 0.764 109.520 108.800 -0.074 0.000 2.143 193 G HA2 -0.374 3.587 3.960 0.000 0.000 0.249 193 G HA3 -0.374 3.587 3.960 0.000 0.000 0.249 193 G C 1.153 175.996 174.900 -0.094 0.000 0.981 193 G CA 0.218 45.288 45.100 -0.050 0.000 0.665 193 G HN 0.337 nan 8.290 nan 0.000 0.528 194 R N -1.128 119.242 120.500 -0.217 0.000 2.285 194 R HA 0.137 4.477 4.340 0.000 0.000 0.213 194 R C 1.403 177.508 176.300 -0.324 0.000 1.068 194 R CA 1.003 56.917 56.100 -0.310 0.000 1.004 194 R CB -0.188 29.837 30.300 -0.457 0.000 0.873 194 R HN 0.454 nan 8.270 nan 0.000 0.467 195 F N -0.141 119.781 119.950 -0.045 0.000 2.731 195 F HA 0.154 4.682 4.527 0.001 0.000 0.298 195 F C 2.018 177.748 175.800 -0.117 0.000 1.106 195 F CA -0.116 57.839 58.000 -0.075 0.000 1.329 195 F CB -0.010 38.961 39.000 -0.047 0.000 1.100 195 F HN -0.174 nan 8.300 nan 0.000 0.592 196 K N 0.667 121.101 120.400 0.057 0.000 2.152 196 K HA -0.202 4.118 4.320 0.000 0.000 0.206 196 K C 1.219 177.776 176.600 -0.072 0.000 1.048 196 K CA 2.038 58.330 56.287 0.007 0.000 0.933 196 K CB -0.038 32.464 32.500 0.004 0.000 0.721 196 K HN 0.064 nan 8.250 nan 0.000 0.447 197 D N 0.355 120.668 120.400 -0.144 0.000 2.137 197 D HA -0.148 4.493 4.640 0.000 0.000 0.202 197 D C 1.868 177.785 176.300 -0.638 0.000 0.970 197 D CA 1.423 55.269 54.000 -0.257 0.000 0.837 197 D CB -0.031 40.696 40.800 -0.121 0.000 0.981 197 D HN 0.550 nan 8.370 nan 0.000 0.475 198 E N 0.671 120.305 120.200 -0.943 0.000 2.072 198 E HA -0.079 4.271 4.350 0.000 0.000 0.190 198 E C 0.755 177.143 176.600 -0.353 0.000 0.982 198 E CA 0.303 56.064 56.400 -1.065 0.000 0.803 198 E CB -0.204 29.032 29.700 -0.773 0.000 0.755 198 E HN 0.188 nan 8.360 nan 0.000 0.453 199 I N 2.492 122.947 120.570 -0.192 0.000 2.683 199 I HA -0.023 4.147 4.170 0.000 0.000 0.286 199 I C -0.152 175.939 176.117 -0.044 0.000 1.175 199 I CA -0.134 61.122 61.300 -0.073 0.000 1.429 199 I CB 1.186 39.174 38.000 -0.021 0.000 1.371 199 I HN 0.013 nan 8.210 nan 0.000 0.569 200 V N 9.099 129.012 119.914 -0.002 0.000 2.378 200 V HA 0.431 4.552 4.120 0.000 0.000 0.288 200 V C -2.229 173.904 176.094 0.066 0.000 1.016 200 V CA -2.123 60.191 62.300 0.023 0.000 0.840 200 V CB 1.717 33.556 31.823 0.027 0.000 0.994 200 V HN 0.526 nan 8.190 nan 0.000 0.431 201 P HA 0.090 nan 4.420 nan 0.000 0.262 201 P C -1.183 176.194 177.300 0.130 0.000 1.182 201 P CA 0.475 63.633 63.100 0.098 0.000 0.761 201 P CB 0.019 31.749 31.700 0.051 0.000 0.795 202 F N 4.584 124.564 119.950 0.049 0.000 2.436 202 F HA 0.408 4.935 4.527 0.000 0.000 0.340 202 F C -0.211 175.627 175.800 0.063 0.000 1.113 202 F CA -1.098 56.911 58.000 0.016 0.000 1.022 202 F CB 0.784 39.734 39.000 -0.084 0.000 1.128 202 F HN 0.098 nan 8.300 nan 0.000 0.466 203 I N 7.390 127.625 120.570 -0.559 0.000 2.337 203 I HA 0.132 4.302 4.170 0.000 0.000 0.291 203 I C -0.180 175.783 176.117 -0.258 0.000 1.046 203 I CA -0.607 60.511 61.300 -0.303 0.000 1.324 203 I CB 0.761 38.583 38.000 -0.297 0.000 1.409 203 I HN 0.259 nan 8.210 nan 0.000 0.494 204 V N 7.655 127.669 119.914 0.166 0.000 2.326 204 V HA 0.049 4.169 4.120 0.000 0.000 0.249 204 V C 1.025 177.181 176.094 0.104 0.000 1.114 204 V CA -0.633 61.833 62.300 0.277 0.000 1.028 204 V CB -0.558 31.446 31.823 0.302 0.000 1.170 204 V HN 0.542 nan 8.190 nan 0.000 0.494 205 K N 4.346 124.774 120.400 0.048 0.000 2.319 205 K HA 0.166 4.486 4.320 0.000 0.000 0.277 205 K C 0.590 177.212 176.600 0.036 0.000 1.111 205 K CA 0.225 56.519 56.287 0.011 0.000 1.093 205 K CB 0.707 33.201 32.500 -0.011 0.000 0.910 205 K HN 0.778 nan 8.250 nan 0.000 0.452 206 G N 1.855 110.671 108.800 0.027 0.000 2.644 206 G HA2 0.300 4.261 3.960 0.000 0.000 0.307 206 G HA3 0.300 4.261 3.960 0.000 0.000 0.307 206 G C 0.754 175.662 174.900 0.014 0.000 1.250 206 G CA -0.612 44.504 45.100 0.027 0.000 0.996 206 G HN 0.456 nan 8.290 nan 0.000 0.489 207 R N -0.203 120.305 120.500 0.013 0.000 2.156 207 R HA 0.135 4.476 4.340 0.000 0.000 0.207 207 R C 1.332 177.635 176.300 0.005 0.000 1.040 207 R CA 0.313 56.418 56.100 0.007 0.000 1.013 207 R CB -0.318 29.986 30.300 0.007 0.000 0.931 207 R HN 0.330 nan 8.270 nan 0.000 0.465 208 K N 1.163 121.567 120.400 0.006 0.000 2.288 208 K HA 0.092 4.412 4.320 0.000 0.000 0.201 208 K C 0.584 177.187 176.600 0.004 0.000 1.048 208 K CA 1.042 57.331 56.287 0.004 0.000 0.956 208 K CB 0.075 32.577 32.500 0.004 0.000 0.746 208 K HN 0.458 nan 8.250 nan 0.000 0.461 209 G N 1.551 110.354 108.800 0.006 0.000 2.277 209 G HA2 -0.056 3.904 3.960 0.000 0.000 0.272 209 G HA3 -0.056 3.904 3.960 0.000 0.000 0.272 209 G C -1.876 173.028 174.900 0.008 0.000 1.692 209 G CA -1.030 44.072 45.100 0.004 0.000 0.926 209 G HN -0.108 nan 8.290 nan 0.000 0.720 210 D N 0.852 121.253 120.400 0.002 0.000 2.412 210 D HA 0.301 4.941 4.640 0.000 0.000 0.257 210 D C 0.777 177.082 176.300 0.009 0.000 1.217 210 D CA 0.732 54.732 54.000 0.001 0.000 0.897 210 D CB 0.758 41.549 40.800 -0.016 0.000 1.132 210 D HN 0.414 nan 8.370 nan 0.000 0.493 211 I N 1.946 122.533 120.570 0.028 0.000 2.377 211 I HA 0.156 4.327 4.170 0.000 0.000 0.293 211 I C 0.442 176.595 176.117 0.060 0.000 0.987 211 I CA -0.527 60.797 61.300 0.040 0.000 1.185 211 I CB 1.676 39.705 38.000 0.048 0.000 1.341 211 I HN 0.060 nan 8.210 nan 0.000 0.455 212 T N 5.652 120.236 114.554 0.050 0.000 2.767 212 T HA 0.355 4.706 4.350 0.000 0.000 0.288 212 T C -0.146 174.616 174.700 0.103 0.000 0.963 212 T CA -0.427 61.715 62.100 0.069 0.000 1.019 212 T CB 1.333 70.221 68.868 0.034 0.000 0.923 212 T HN 0.197 nan 8.240 nan 0.000 0.468 213 V N 4.570 124.597 119.914 0.188 0.000 2.311 213 V HA 0.271 4.391 4.120 0.000 0.000 0.275 213 V C 0.546 176.747 176.094 0.180 0.000 1.022 213 V CA -0.633 61.777 62.300 0.184 0.000 0.830 213 V CB 0.883 32.887 31.823 0.301 0.000 1.012 213 V HN 0.998 nan 8.190 nan 0.000 0.452 214 D N 2.794 123.256 120.400 0.103 0.000 2.469 214 D HA 0.380 5.020 4.640 0.000 0.000 0.213 214 D C 0.336 176.677 176.300 0.068 0.000 1.135 214 D CA 0.353 54.405 54.000 0.087 0.000 0.834 214 D CB 0.969 41.806 40.800 0.061 0.000 1.009 214 D HN 0.543 nan 8.370 nan 0.000 0.507 215 A N 0.085 122.939 122.820 0.056 0.000 2.454 215 A HA 0.531 4.851 4.320 0.000 0.000 0.302 215 A C -0.942 176.650 177.584 0.014 0.000 1.079 215 A CA -0.845 51.218 52.037 0.043 0.000 0.731 215 A CB 1.280 20.315 19.000 0.059 0.000 1.299 215 A HN 0.020 nan 8.150 nan 0.000 0.413 216 D N 1.187 121.581 120.400 -0.010 0.000 2.414 216 D HA 0.174 4.814 4.640 0.000 0.000 0.242 216 D C 0.707 177.017 176.300 0.016 0.000 1.129 216 D CA 0.403 54.390 54.000 -0.022 0.000 0.885 216 D CB 1.064 41.816 40.800 -0.079 0.000 1.198 216 D HN 0.742 nan 8.370 nan 0.000 0.437 217 E N 0.489 120.700 120.200 0.018 0.000 2.526 217 E HA -0.068 4.282 4.350 0.000 0.000 0.208 217 E C 0.987 177.651 176.600 0.106 0.000 0.997 217 E CA -0.233 56.186 56.400 0.032 0.000 0.961 217 E CB -0.042 29.636 29.700 -0.038 0.000 1.030 217 E HN 0.411 nan 8.360 nan 0.000 0.483 218 Y N 1.925 122.218 120.300 -0.012 0.000 2.519 218 Y HA 0.263 4.813 4.550 0.000 0.000 0.287 218 Y C 0.605 176.522 175.900 0.028 0.000 1.128 218 Y CA -0.493 57.612 58.100 0.009 0.000 1.282 218 Y CB 0.305 38.769 38.460 0.008 0.000 1.027 218 Y HN -0.083 nan 8.280 nan 0.000 0.551 219 I N 4.501 125.092 120.570 0.035 0.000 2.752 219 I HA -0.069 4.101 4.170 0.000 0.000 0.286 219 I C 0.255 176.387 176.117 0.026 0.000 1.180 219 I CA 0.535 61.827 61.300 -0.014 0.000 1.404 219 I CB 0.095 38.106 38.000 0.019 0.000 1.389 219 I HN 0.154 nan 8.210 nan 0.000 0.549 220 R N 5.498 125.960 120.500 -0.062 0.000 2.198 220 R HA 0.396 4.736 4.340 0.000 0.000 0.339 220 R C -0.773 175.578 176.300 0.085 0.000 1.020 220 R CA -0.841 55.268 56.100 0.015 0.000 0.864 220 R CB 0.557 30.792 30.300 -0.108 0.000 1.105 220 R HN 0.449 nan 8.270 nan 0.000 0.463 221 H N 1.817 120.854 119.070 -0.055 0.000 2.690 221 H HA 0.229 4.786 4.556 0.001 0.000 0.365 221 H C 1.347 176.652 175.328 -0.038 0.000 1.142 221 H CA 0.801 56.827 56.048 -0.037 0.000 1.417 221 H CB 0.967 30.713 29.762 -0.026 0.000 1.446 221 H HN 0.974 nan 8.280 nan 0.000 0.599 222 G N 0.504 109.345 108.800 0.068 0.000 2.198 222 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 222 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 222 G C 0.388 175.292 174.900 0.005 0.000 1.025 222 G CA 0.082 45.200 45.100 0.030 0.000 0.769 222 G HN 0.923 nan 8.290 nan 0.000 0.507 223 A N 0.431 123.244 122.820 -0.011 0.000 2.524 223 A HA 0.622 4.942 4.320 0.000 0.000 0.250 223 A C 0.985 178.559 177.584 -0.018 0.000 1.078 223 A CA 1.330 53.354 52.037 -0.021 0.000 0.761 223 A CB 0.130 19.108 19.000 -0.037 0.000 1.012 223 A HN 1.871 nan 8.150 nan 0.000 0.500 224 T N 0.528 115.075 114.554 -0.011 0.000 2.908 224 T HA 0.463 4.813 4.350 0.000 0.000 0.290 224 T C 0.761 175.459 174.700 -0.003 0.000 1.034 224 T CA -0.648 61.447 62.100 -0.008 0.000 1.010 224 T CB 1.086 69.951 68.868 -0.005 0.000 1.068 224 T HN 0.460 nan 8.240 nan 0.000 0.481 225 L N 1.015 122.238 121.223 -0.000 0.000 2.083 225 L HA 0.047 4.387 4.340 0.000 0.000 0.209 225 L C 2.024 178.899 176.870 0.008 0.000 1.083 225 L CA 1.949 56.794 54.840 0.008 0.000 0.752 225 L CB -0.971 41.094 42.059 0.010 0.000 0.899 225 L HN 0.926 nan 8.230 nan 0.000 0.433 226 D N -1.260 119.143 120.400 0.005 0.000 2.104 226 D HA -0.197 4.443 4.640 0.000 0.000 0.194 226 D C 2.320 178.622 176.300 0.004 0.000 0.994 226 D CA 1.563 55.565 54.000 0.005 0.000 0.830 226 D CB 0.047 40.848 40.800 0.002 0.000 0.959 226 D HN 0.545 nan 8.370 nan 0.000 0.452 227 S N -1.010 114.691 115.700 0.002 0.000 2.436 227 S HA -0.098 4.373 4.470 0.000 0.000 0.228 227 S C 1.814 176.416 174.600 0.003 0.000 1.014 227 S CA 0.369 58.569 58.200 0.000 0.000 0.950 227 S CB -0.195 63.003 63.200 -0.004 0.000 0.784 227 S HN 0.138 nan 8.310 nan 0.000 0.504 228 M N 2.192 121.796 119.600 0.006 0.000 2.476 228 M HA 0.367 4.847 4.480 0.000 0.000 0.262 228 M C 1.853 178.164 176.300 0.018 0.000 1.079 228 M CA 0.760 56.068 55.300 0.014 0.000 1.104 228 M CB -0.678 31.934 32.600 0.019 0.000 1.409 228 M HN 0.450 nan 8.290 nan 0.000 0.467 229 A N -1.232 121.597 122.820 0.015 0.000 2.147 229 A HA 0.054 4.375 4.320 0.000 0.000 0.211 229 A C 1.831 179.422 177.584 0.011 0.000 1.160 229 A CA 0.486 52.533 52.037 0.016 0.000 0.781 229 A CB -0.334 18.674 19.000 0.015 0.000 0.842 229 A HN 0.457 nan 8.150 nan 0.000 0.475 230 K N -0.022 120.383 120.400 0.007 0.000 2.522 230 K HA 0.260 4.580 4.320 0.000 0.000 0.194 230 K C -0.521 176.080 176.600 0.002 0.000 1.026 230 K CA -0.013 56.277 56.287 0.004 0.000 1.119 230 K CB -0.171 32.330 32.500 0.002 0.000 0.856 230 K HN 0.431 nan 8.250 nan 0.000 0.513 231 L N 0.894 122.120 121.223 0.005 0.000 2.343 231 L HA 0.364 4.704 4.340 0.000 0.000 0.275 231 L C 0.278 177.147 176.870 -0.001 0.000 1.056 231 L CA -0.903 53.938 54.840 0.001 0.000 0.804 231 L CB 1.266 43.329 42.059 0.006 0.000 1.203 231 L HN -0.040 nan 8.230 nan 0.000 0.440 232 R N 1.694 122.187 120.500 -0.012 0.000 2.500 232 R HA 0.401 4.741 4.340 0.000 0.000 0.277 232 R C -2.364 173.919 176.300 -0.030 0.000 1.026 232 R CA -1.526 54.562 56.100 -0.019 0.000 1.058 232 R CB 0.603 30.888 30.300 -0.026 0.000 1.078 232 R HN 0.327 nan 8.270 nan 0.000 0.509 233 P HA 0.145 nan 4.420 nan 0.000 0.281 233 P C -0.879 176.362 177.300 -0.098 0.000 1.252 233 P CA -0.027 63.054 63.100 -0.032 0.000 0.778 233 P CB 1.515 33.217 31.700 0.002 0.000 0.895 234 A N 1.768 124.455 122.820 -0.222 0.000 2.470 234 A HA 0.300 4.620 4.320 0.000 0.000 0.251 234 A C 0.447 177.686 177.584 -0.575 0.000 1.245 234 A CA 0.167 51.966 52.037 -0.397 0.000 0.932 234 A CB -0.570 18.125 19.000 -0.509 0.000 1.037 234 A HN 0.423 nan 8.150 nan 0.000 0.522 235 F N -0.752 119.166 119.950 -0.053 0.000 2.699 235 F HA 0.321 4.848 4.527 0.001 0.000 0.295 235 F C 0.108 175.870 175.800 -0.064 0.000 1.052 235 F CA -0.365 57.590 58.000 -0.075 0.000 1.239 235 F CB 0.759 39.692 39.000 -0.111 0.000 1.018 235 F HN 0.088 nan 8.300 nan 0.000 0.627 236 D N -0.211 120.255 120.400 0.110 0.000 2.575 236 D HA 0.230 4.870 4.640 0.000 0.000 0.250 236 D C 0.654 176.967 176.300 0.022 0.000 1.279 236 D CA -0.096 53.933 54.000 0.048 0.000 0.925 236 D CB 1.818 42.637 40.800 0.031 0.000 1.261 236 D HN -0.256 nan 8.370 nan 0.000 0.567 237 K N 1.430 121.836 120.400 0.010 0.000 2.077 237 K HA -0.203 4.118 4.320 0.000 0.000 0.213 237 K C 1.227 177.829 176.600 0.004 0.000 1.051 237 K CA 1.715 58.003 56.287 0.002 0.000 0.929 237 K CB 0.029 32.531 32.500 0.003 0.000 0.715 237 K HN 0.615 nan 8.250 nan 0.000 0.451 238 E N -0.924 119.281 120.200 0.007 0.000 2.423 238 E HA 0.203 4.553 4.350 0.000 0.000 0.198 238 E C 0.807 177.413 176.600 0.009 0.000 1.038 238 E CA -0.183 56.221 56.400 0.007 0.000 1.011 238 E CB 0.420 30.122 29.700 0.004 0.000 1.118 238 E HN 0.198 nan 8.360 nan 0.000 0.451 239 G N 0.421 109.230 108.800 0.015 0.000 2.928 239 G HA2 0.148 4.108 3.960 0.000 0.000 0.163 239 G HA3 0.148 4.108 3.960 0.000 0.000 0.163 239 G C 0.537 175.453 174.900 0.027 0.000 1.573 239 G CA 0.643 45.755 45.100 0.020 0.000 1.084 239 G HN 0.182 nan 8.290 nan 0.000 0.569 240 T N -2.115 112.465 114.554 0.043 0.000 3.419 240 T HA 0.133 4.484 4.350 0.000 0.000 0.291 240 T C -0.272 174.476 174.700 0.080 0.000 0.865 240 T CA -0.130 61.999 62.100 0.049 0.000 0.861 240 T CB 0.032 68.922 68.868 0.036 0.000 1.229 240 T HN 0.202 nan 8.240 nan 0.000 0.727 241 V N 4.199 124.185 119.914 0.120 0.000 2.408 241 V HA 0.553 4.674 4.120 0.000 0.000 0.267 241 V C 0.723 176.959 176.094 0.238 0.000 1.047 241 V CA 0.010 62.436 62.300 0.211 0.000 0.937 241 V CB 0.714 32.691 31.823 0.256 0.000 0.999 241 V HN 0.637 nan 8.190 nan 0.000 0.472 242 T N 2.039 116.706 114.554 0.188 0.000 2.942 242 T HA 0.656 5.006 4.350 0.000 0.000 0.289 242 T C 1.093 175.868 174.700 0.124 0.000 1.044 242 T CA -0.090 62.070 62.100 0.100 0.000 1.023 242 T CB 2.045 70.948 68.868 0.058 0.000 1.123 242 T HN 0.612 nan 8.240 nan 0.000 0.512 243 A N 0.799 123.642 122.820 0.038 0.000 2.076 243 A HA 0.186 4.506 4.320 0.000 0.000 0.220 243 A C 2.238 179.869 177.584 0.079 0.000 1.160 243 A CA 1.701 53.771 52.037 0.056 0.000 0.653 243 A CB -1.447 17.555 19.000 0.003 0.000 0.801 243 A HN 1.138 nan 8.150 nan 0.000 0.455 244 G N 0.555 109.393 108.800 0.064 0.000 2.421 244 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 244 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 244 G C 0.772 175.719 174.900 0.079 0.000 1.143 244 G CA 0.873 46.005 45.100 0.054 0.000 0.784 244 G HN 0.788 nan 8.290 nan 0.000 0.541 245 N N -0.257 118.513 118.700 0.116 0.000 2.535 245 N HA 0.576 5.316 4.740 0.000 0.000 0.294 245 N C -0.272 175.337 175.510 0.165 0.000 1.408 245 N CA 0.035 53.172 53.050 0.145 0.000 0.927 245 N CB 0.918 39.496 38.487 0.152 0.000 1.276 245 N HN 0.275 nan 8.380 nan 0.000 0.505 246 A N -0.388 122.502 122.820 0.116 0.000 2.587 246 A HA 0.737 5.058 4.320 0.000 0.000 0.293 246 A C -0.032 177.523 177.584 -0.049 0.000 1.087 246 A CA -0.626 51.391 52.037 -0.033 0.000 0.692 246 A CB 0.657 19.711 19.000 0.090 0.000 1.291 246 A HN 0.365 nan 8.150 nan 0.000 0.407 247 S N 0.197 115.770 115.700 -0.212 0.000 2.617 247 S HA 0.644 5.114 4.470 0.000 0.000 0.255 247 S C 0.622 175.227 174.600 0.010 0.000 1.318 247 S CA 0.224 58.401 58.200 -0.038 0.000 0.978 247 S CB 0.673 63.834 63.200 -0.064 0.000 0.961 247 S HN 1.939 nan 8.310 nan 0.000 0.582 248 G N -0.959 107.802 108.800 -0.064 0.000 3.108 248 G HA2 0.601 4.561 3.960 0.000 0.000 0.268 248 G HA3 0.601 4.561 3.960 0.000 0.000 0.268 248 G C -0.935 173.855 174.900 -0.183 0.000 1.361 248 G CA -1.408 43.604 45.100 -0.147 0.000 1.047 248 G HN 0.783 nan 8.290 nan 0.000 0.540 249 L N 0.430 121.527 121.223 -0.210 0.000 2.331 249 L HA 0.445 4.785 4.340 0.000 0.000 0.278 249 L C -0.259 176.561 176.870 -0.084 0.000 1.106 249 L CA -0.451 54.273 54.840 -0.195 0.000 0.824 249 L CB 0.673 42.439 42.059 -0.488 0.000 1.142 249 L HN 0.441 nan 8.230 nan 0.000 0.443 250 N N 0.651 119.336 118.700 -0.026 0.000 2.494 250 N HA 0.428 5.169 4.740 0.000 0.000 0.270 250 N C -1.781 173.755 175.510 0.043 0.000 1.285 250 N CA -0.869 52.172 53.050 -0.015 0.000 0.812 250 N CB 1.965 40.386 38.487 -0.110 0.000 1.557 250 N HN 0.475 nan 8.380 nan 0.000 0.487 251 D N -0.212 120.229 120.400 0.068 0.000 2.228 251 D HA 0.781 5.421 4.640 0.000 0.000 0.247 251 D C 0.087 176.452 176.300 0.108 0.000 0.995 251 D CA -0.244 53.812 54.000 0.093 0.000 0.903 251 D CB 1.815 42.715 40.800 0.168 0.000 1.205 251 D HN 0.658 nan 8.370 nan 0.000 0.459 252 G N -1.138 107.669 108.800 0.013 0.000 2.328 252 G HA2 0.610 4.570 3.960 0.000 0.000 0.299 252 G HA3 0.610 4.570 3.960 0.000 0.000 0.299 252 G C -2.021 172.821 174.900 -0.097 0.000 1.435 252 G CA -0.221 44.862 45.100 -0.029 0.000 0.865 252 G HN 0.640 nan 8.290 nan 0.000 0.601 253 A N -1.032 121.725 122.820 -0.105 0.000 2.574 253 A HA 1.157 5.477 4.320 0.000 0.000 0.297 253 A C -0.283 177.265 177.584 -0.061 0.000 1.062 253 A CA 0.373 52.350 52.037 -0.101 0.000 0.686 253 A CB 1.454 20.362 19.000 -0.153 0.000 1.285 253 A HN 2.666 nan 8.150 nan 0.000 0.403 254 A N -0.120 122.673 122.820 -0.044 0.000 2.612 254 A HA 1.086 5.406 4.320 0.000 0.000 0.293 254 A C -0.509 177.065 177.584 -0.018 0.000 1.075 254 A CA 0.095 52.122 52.037 -0.017 0.000 0.680 254 A CB 1.006 20.004 19.000 -0.004 0.000 1.279 254 A HN 2.785 nan 8.150 nan 0.000 0.411 255 A N -0.632 122.191 122.820 0.004 0.000 2.564 255 A HA 1.061 5.381 4.320 0.000 0.000 0.291 255 A C -0.759 176.835 177.584 0.017 0.000 1.102 255 A CA 0.009 52.042 52.037 -0.006 0.000 0.660 255 A CB 0.620 19.610 19.000 -0.018 0.000 1.283 255 A HN 2.726 nan 8.150 nan 0.000 0.430 256 A N 0.046 122.864 122.820 -0.002 0.000 2.547 256 A HA 0.662 4.982 4.320 0.000 0.000 0.297 256 A C -1.439 176.138 177.584 -0.011 0.000 1.056 256 A CA -0.303 51.737 52.037 0.005 0.000 0.688 256 A CB 1.057 20.058 19.000 0.001 0.000 1.282 256 A HN 1.404 nan 8.150 nan 0.000 0.400 257 L N 3.051 124.273 121.223 -0.003 0.000 2.290 257 L HA 0.470 4.810 4.340 0.000 0.000 0.284 257 L C -1.235 175.628 176.870 -0.012 0.000 1.078 257 L CA -0.659 54.176 54.840 -0.008 0.000 0.815 257 L CB 0.857 42.917 42.059 0.001 0.000 1.162 257 L HN 0.587 nan 8.230 nan 0.000 0.435 258 L N 6.229 127.442 121.223 -0.016 0.000 2.342 258 L HA 0.683 5.023 4.340 0.000 0.000 0.271 258 L C -0.057 176.809 176.870 -0.007 0.000 1.008 258 L CA -0.425 54.407 54.840 -0.014 0.000 0.818 258 L CB 1.678 43.724 42.059 -0.022 0.000 1.296 258 L HN 0.735 nan 8.230 nan 0.000 0.427 259 M N 0.034 119.633 119.600 -0.003 0.000 2.755 259 M HA 0.396 4.877 4.480 0.000 0.000 0.276 259 M C -0.461 175.842 176.300 0.005 0.000 1.129 259 M CA -0.706 54.595 55.300 0.002 0.000 0.832 259 M CB 1.828 34.430 32.600 0.003 0.000 1.700 259 M HN 0.448 nan 8.290 nan 0.000 0.518 260 S N -0.044 115.660 115.700 0.008 0.000 2.569 260 S HA 0.065 4.535 4.470 0.000 0.000 0.274 260 S C 0.643 175.249 174.600 0.010 0.000 1.353 260 S CA 0.597 58.803 58.200 0.010 0.000 1.023 260 S CB 1.028 64.235 63.200 0.011 0.000 0.876 260 S HN 0.961 nan 8.310 nan 0.000 0.540 261 E N 1.553 121.760 120.200 0.012 0.000 2.106 261 E HA -0.129 4.221 4.350 0.000 0.000 0.192 261 E C 2.148 178.754 176.600 0.011 0.000 0.984 261 E CA 1.061 57.468 56.400 0.012 0.000 0.806 261 E CB -0.501 29.208 29.700 0.016 0.000 0.750 261 E HN 0.873 nan 8.360 nan 0.000 0.458 262 A N 0.929 123.755 122.820 0.011 0.000 1.969 262 A HA -0.206 4.114 4.320 0.000 0.000 0.218 262 A C 1.958 179.547 177.584 0.009 0.000 1.169 262 A CA 1.656 53.699 52.037 0.010 0.000 0.635 262 A CB -0.429 18.578 19.000 0.010 0.000 0.810 262 A HN 0.283 nan 8.150 nan 0.000 0.445 263 E N 0.496 120.701 120.200 0.008 0.000 2.031 263 E HA -0.089 4.261 4.350 0.000 0.000 0.193 263 E C 2.049 178.653 176.600 0.006 0.000 0.994 263 E CA 1.754 58.159 56.400 0.007 0.000 0.800 263 E CB -0.539 29.165 29.700 0.007 0.000 0.752 263 E HN 0.438 nan 8.360 nan 0.000 0.447 264 A N 0.211 123.034 122.820 0.006 0.000 1.917 264 A HA -0.276 4.044 4.320 0.000 0.000 0.219 264 A C 2.475 180.062 177.584 0.005 0.000 1.182 264 A CA 2.386 54.426 52.037 0.005 0.000 0.633 264 A CB -1.336 17.666 19.000 0.003 0.000 0.819 264 A HN 0.373 nan 8.150 nan 0.000 0.448 265 S N -0.421 115.283 115.700 0.006 0.000 2.351 265 S HA -0.238 4.233 4.470 0.000 0.000 0.220 265 S C 2.152 176.756 174.600 0.006 0.000 1.035 265 S CA 1.715 59.919 58.200 0.006 0.000 1.031 265 S CB -0.366 62.839 63.200 0.008 0.000 0.928 265 S HN 0.652 nan 8.310 nan 0.000 0.433 266 R N 0.292 120.796 120.500 0.007 0.000 2.152 266 R HA 0.059 4.400 4.340 0.000 0.000 0.232 266 R C 2.212 178.515 176.300 0.006 0.000 1.117 266 R CA 1.128 57.232 56.100 0.006 0.000 0.981 266 R CB -0.236 30.068 30.300 0.006 0.000 0.870 266 R HN 0.372 nan 8.270 nan 0.000 0.451 267 R N 0.089 120.592 120.500 0.006 0.000 2.334 267 R HA 0.086 4.427 4.340 0.000 0.000 0.220 267 R C 0.636 176.939 176.300 0.006 0.000 0.917 267 R CA 0.427 56.531 56.100 0.006 0.000 1.073 267 R CB 0.591 30.894 30.300 0.006 0.000 1.056 267 R HN 0.337 nan 8.270 nan 0.000 0.506 268 G N 2.030 110.833 108.800 0.006 0.000 2.283 268 G HA2 -0.281 3.680 3.960 0.000 0.000 0.280 268 G HA3 -0.281 3.680 3.960 0.000 0.000 0.280 268 G C 0.072 174.976 174.900 0.005 0.000 1.029 268 G CA 0.173 45.276 45.100 0.006 0.000 0.840 268 G HN 0.287 nan 8.290 nan 0.000 0.505 269 I N 0.059 120.632 120.570 0.005 0.000 2.331 269 I HA 0.234 4.404 4.170 0.000 0.000 0.292 269 I C 0.435 176.552 176.117 0.000 0.000 0.998 269 I CA -0.750 60.552 61.300 0.003 0.000 1.267 269 I CB 1.568 39.570 38.000 0.003 0.000 1.386 269 I HN -0.026 nan 8.210 nan 0.000 0.476 270 Q N 8.176 127.975 119.800 -0.001 0.000 2.337 270 Q HA 0.364 4.704 4.340 0.000 0.000 0.255 270 Q C -2.385 173.605 176.000 -0.017 0.000 0.997 270 Q CA -1.705 54.094 55.803 -0.007 0.000 0.925 270 Q CB 1.201 29.936 28.738 -0.005 0.000 1.212 270 Q HN 0.306 nan 8.270 nan 0.000 0.436 271 P HA 0.164 nan 4.420 nan 0.000 0.279 271 P C 0.597 177.864 177.300 -0.055 0.000 1.252 271 P CA -0.572 62.509 63.100 -0.031 0.000 0.811 271 P CB 1.056 32.746 31.700 -0.017 0.000 1.035 272 L N -0.318 120.853 121.223 -0.087 0.000 2.270 272 L HA 0.251 4.591 4.340 0.000 0.000 0.210 272 L C 1.261 178.079 176.870 -0.087 0.000 1.104 272 L CA 1.418 56.174 54.840 -0.140 0.000 0.804 272 L CB -1.159 40.752 42.059 -0.246 0.000 0.937 272 L HN 0.634 nan 8.230 nan 0.000 0.450 273 G N -0.729 108.043 108.800 -0.046 0.000 2.489 273 G HA2 0.432 4.392 3.960 0.000 0.000 0.305 273 G HA3 0.432 4.392 3.960 0.000 0.000 0.305 273 G C -1.443 173.466 174.900 0.014 0.000 1.311 273 G CA -0.682 44.415 45.100 -0.006 0.000 0.813 273 G HN -0.055 nan 8.290 nan 0.000 0.480 274 R N -0.320 120.206 120.500 0.044 0.000 2.621 274 R HA 0.589 4.929 4.340 0.000 0.000 0.292 274 R C -0.816 175.520 176.300 0.060 0.000 0.969 274 R CA -0.850 55.278 56.100 0.047 0.000 0.887 274 R CB 1.506 31.839 30.300 0.056 0.000 1.180 274 R HN 0.413 nan 8.270 nan 0.000 0.450 275 I N 6.301 126.897 120.570 0.043 0.000 2.294 275 I HA 0.028 4.199 4.170 0.000 0.000 0.295 275 I C 1.670 177.806 176.117 0.031 0.000 1.098 275 I CA -0.261 61.066 61.300 0.045 0.000 1.277 275 I CB 1.407 39.429 38.000 0.037 0.000 1.434 275 I HN 0.587 nan 8.210 nan 0.000 0.498 276 V N 2.853 122.764 119.914 -0.006 0.000 2.788 276 V HA 0.070 4.190 4.120 0.000 0.000 0.251 276 V C 0.827 176.853 176.094 -0.113 0.000 1.068 276 V CA 1.286 63.537 62.300 -0.083 0.000 1.090 276 V CB -0.254 31.443 31.823 -0.209 0.000 0.710 276 V HN 0.796 nan 8.190 nan 0.000 0.467 277 S N -1.423 114.234 115.700 -0.071 0.000 2.694 277 S HA 0.626 5.096 4.470 0.000 0.000 0.273 277 S C -1.500 173.197 174.600 0.161 0.000 1.180 277 S CA -0.191 58.000 58.200 -0.014 0.000 0.864 277 S CB 1.255 64.350 63.200 -0.175 0.000 1.198 277 S HN 1.672 nan 8.310 nan 0.000 0.499 278 W N 0.097 121.358 121.300 -0.065 0.000 3.064 278 W HA 0.732 5.392 4.660 0.000 0.000 0.328 278 W C -1.871 174.637 176.519 -0.018 0.000 1.210 278 W CA -0.557 56.771 57.345 -0.028 0.000 1.178 278 W CB 0.581 30.036 29.460 -0.009 0.000 1.416 278 W HN 1.666 nan 8.180 nan 0.000 0.568 279 A N 1.023 123.668 122.820 -0.293 0.000 2.540 279 A HA 0.789 5.109 4.320 0.000 0.000 0.291 279 A C -1.427 176.052 177.584 -0.176 0.000 1.083 279 A CA -0.102 51.472 52.037 -0.773 0.000 0.650 279 A CB 1.286 20.010 19.000 -0.460 0.000 1.292 279 A HN 1.252 nan 8.150 nan 0.000 0.435 280 T N -0.560 113.878 114.554 -0.194 0.000 3.097 280 T HA 0.602 4.952 4.350 0.000 0.000 0.332 280 T C -1.606 173.093 174.700 -0.002 0.000 1.269 280 T CA -0.080 62.055 62.100 0.059 0.000 1.076 280 T CB 1.067 70.096 68.868 0.269 0.000 1.209 280 T HN 1.556 nan 8.240 nan 0.000 0.474 281 V N 2.352 122.281 119.914 0.025 0.000 3.160 281 V HA 0.946 5.067 4.120 0.000 0.000 0.310 281 V C 0.842 176.956 176.094 0.033 0.000 1.181 281 V CA -0.722 61.585 62.300 0.011 0.000 1.047 281 V CB 2.191 34.007 31.823 -0.011 0.000 1.068 281 V HN 1.126 nan 8.190 nan 0.000 0.441 282 G N -0.077 108.737 108.800 0.022 0.000 2.441 282 G HA2 0.794 4.754 3.960 0.000 0.000 0.334 282 G HA3 0.794 4.754 3.960 0.000 0.000 0.334 282 G C -0.865 174.046 174.900 0.018 0.000 1.161 282 G CA -0.351 44.764 45.100 0.025 0.000 0.935 282 G HN 1.379 nan 8.290 nan 0.000 0.488 283 V N -2.018 117.909 119.914 0.021 0.000 3.216 283 V HA 0.529 4.649 4.120 0.000 0.000 0.302 283 V C -0.462 175.641 176.094 0.015 0.000 1.286 283 V CA -1.363 60.949 62.300 0.020 0.000 1.048 283 V CB 1.709 33.554 31.823 0.038 0.000 1.081 283 V HN 0.714 nan 8.190 nan 0.000 0.442 284 D N 2.448 122.857 120.400 0.014 0.000 2.752 284 D HA 0.021 4.661 4.640 0.000 0.000 0.225 284 D C -1.594 174.735 176.300 0.050 0.000 1.104 284 D CA -0.089 53.923 54.000 0.020 0.000 0.832 284 D CB 1.872 42.684 40.800 0.019 0.000 1.161 284 D HN 0.474 nan 8.370 nan 0.000 0.505 285 P HA -0.111 nan 4.420 nan 0.000 0.220 285 P C 0.947 178.361 177.300 0.189 0.000 1.148 285 P CA 1.204 64.386 63.100 0.136 0.000 0.803 285 P CB 0.204 31.992 31.700 0.147 0.000 0.782 286 K N -0.386 120.103 120.400 0.148 0.000 2.283 286 K HA 0.013 4.333 4.320 0.000 0.000 0.202 286 K C 0.801 177.431 176.600 0.050 0.000 1.048 286 K CA 1.121 57.461 56.287 0.089 0.000 0.948 286 K CB -0.140 32.303 32.500 -0.096 0.000 0.742 286 K HN 0.161 nan 8.250 nan 0.000 0.458 287 V N -0.524 119.420 119.914 0.049 0.000 2.699 287 V HA 0.149 4.270 4.120 0.000 0.000 0.311 287 V C 0.895 177.026 176.094 0.061 0.000 1.160 287 V CA -0.617 61.708 62.300 0.042 0.000 1.313 287 V CB 0.065 31.919 31.823 0.053 0.000 1.553 287 V HN 0.121 nan 8.190 nan 0.000 0.630 288 M N 0.559 120.205 119.600 0.077 0.000 2.358 288 M HA 0.210 4.691 4.480 0.000 0.000 0.264 288 M C 1.733 178.091 176.300 0.097 0.000 1.064 288 M CA 2.385 57.745 55.300 0.099 0.000 1.093 288 M CB -1.167 31.512 32.600 0.133 0.000 1.401 288 M HN 0.323 nan 8.290 nan 0.000 0.440 289 G N 0.200 109.045 108.800 0.074 0.000 2.535 289 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 289 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 289 G C 1.453 176.380 174.900 0.045 0.000 1.122 289 G CA 1.098 46.241 45.100 0.071 0.000 0.769 289 G HN 0.698 nan 8.290 nan 0.000 0.549 290 T N -2.065 112.518 114.554 0.049 0.000 3.100 290 T HA 0.236 4.586 4.350 0.000 0.000 0.253 290 T C 2.342 177.070 174.700 0.047 0.000 1.118 290 T CA 0.866 62.989 62.100 0.039 0.000 1.058 290 T CB 0.192 69.109 68.868 0.082 0.000 0.953 290 T HN 0.179 nan 8.240 nan 0.000 0.515 291 G N 3.233 112.074 108.800 0.069 0.000 2.732 291 G HA2 -0.255 3.706 3.960 0.000 0.000 0.222 291 G HA3 -0.255 3.706 3.960 0.000 0.000 0.222 291 G C -0.530 174.412 174.900 0.071 0.000 1.203 291 G CA 1.221 46.368 45.100 0.078 0.000 0.780 291 G HN 0.453 nan 8.290 nan 0.000 0.621 292 P HA -0.092 nan 4.420 nan 0.000 0.219 292 P C 1.812 179.134 177.300 0.036 0.000 1.144 292 P CA 0.897 64.058 63.100 0.102 0.000 0.806 292 P CB -0.107 31.681 31.700 0.146 0.000 0.771 293 I N -0.598 119.967 120.570 -0.008 0.000 2.133 293 I HA -0.127 4.044 4.170 0.000 0.000 0.238 293 I C -0.512 175.579 176.117 -0.044 0.000 1.074 293 I CA 1.703 62.964 61.300 -0.065 0.000 1.342 293 I CB -2.015 35.956 38.000 -0.048 0.000 1.053 293 I HN 0.016 nan 8.210 nan 0.000 0.404 294 P HA -0.052 nan 4.420 nan 0.000 0.215 294 P C 1.550 178.841 177.300 -0.015 0.000 1.157 294 P CA 1.567 64.659 63.100 -0.014 0.000 0.856 294 P CB -0.039 31.659 31.700 -0.003 0.000 0.786 295 A N -0.376 122.448 122.820 0.007 0.000 1.917 295 A HA -0.221 4.099 4.320 0.000 0.000 0.219 295 A C 2.389 179.984 177.584 0.019 0.000 1.182 295 A CA 2.460 54.507 52.037 0.015 0.000 0.633 295 A CB -1.672 17.365 19.000 0.062 0.000 0.819 295 A HN 0.144 nan 8.150 nan 0.000 0.448 296 S N -1.076 114.647 115.700 0.038 0.000 2.395 296 S HA -0.052 4.418 4.470 0.000 0.000 0.225 296 S C 2.007 176.620 174.600 0.021 0.000 1.027 296 S CA 0.860 59.099 58.200 0.064 0.000 0.965 296 S CB -0.225 63.037 63.200 0.104 0.000 0.812 296 S HN 0.602 nan 8.310 nan 0.000 0.482 297 R N 1.032 121.518 120.500 -0.022 0.000 2.148 297 R HA 0.052 4.392 4.340 0.000 0.000 0.227 297 R C 2.243 178.523 176.300 -0.034 0.000 1.103 297 R CA 0.676 56.758 56.100 -0.029 0.000 0.983 297 R CB -0.071 30.203 30.300 -0.044 0.000 0.874 297 R HN 0.140 nan 8.270 nan 0.000 0.451 298 K N 0.991 121.362 120.400 -0.048 0.000 1.980 298 K HA -0.007 4.313 4.320 0.000 0.000 0.208 298 K C 2.030 178.567 176.600 -0.106 0.000 1.043 298 K CA 1.445 57.681 56.287 -0.086 0.000 0.938 298 K CB -0.296 32.137 32.500 -0.112 0.000 0.724 298 K HN 0.091 nan 8.250 nan 0.000 0.438 299 A N 1.779 124.543 122.820 -0.093 0.000 1.917 299 A HA -0.169 4.151 4.320 0.000 0.000 0.219 299 A C 2.429 179.948 177.584 -0.108 0.000 1.182 299 A CA 1.529 53.504 52.037 -0.104 0.000 0.633 299 A CB -0.738 18.248 19.000 -0.023 0.000 0.819 299 A HN 0.309 nan 8.150 nan 0.000 0.448 300 L N -1.107 120.097 121.223 -0.031 0.000 2.012 300 L HA -0.246 4.094 4.340 0.000 0.000 0.210 300 L C 2.692 179.532 176.870 -0.050 0.000 1.073 300 L CA 2.014 56.859 54.840 0.007 0.000 0.748 300 L CB -0.556 41.569 42.059 0.109 0.000 0.891 300 L HN 0.579 nan 8.230 nan 0.000 0.431 301 E N 0.264 120.437 120.200 -0.045 0.000 2.070 301 E HA -0.258 4.092 4.350 0.000 0.000 0.197 301 E C 2.315 178.859 176.600 -0.094 0.000 1.004 301 E CA 1.360 57.731 56.400 -0.049 0.000 0.805 301 E CB 0.065 29.736 29.700 -0.050 0.000 0.744 301 E HN 0.337 nan 8.360 nan 0.000 0.451 302 R N -0.480 119.938 120.500 -0.137 0.000 2.193 302 R HA -0.058 4.282 4.340 0.000 0.000 0.229 302 R C 2.036 178.207 176.300 -0.215 0.000 1.110 302 R CA 0.866 56.869 56.100 -0.161 0.000 0.988 302 R CB -0.049 30.137 30.300 -0.189 0.000 0.871 302 R HN 0.131 nan 8.270 nan 0.000 0.458 303 A N 0.068 122.694 122.820 -0.324 0.000 2.178 303 A HA 0.218 4.538 4.320 0.000 0.000 0.211 303 A C 1.461 178.774 177.584 -0.452 0.000 1.157 303 A CA 0.642 52.314 52.037 -0.608 0.000 0.780 303 A CB 0.042 18.312 19.000 -1.216 0.000 0.828 303 A HN 0.385 nan 8.150 nan 0.000 0.476 304 G N -2.102 106.598 108.800 -0.166 0.000 2.198 304 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 304 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 304 G C -0.232 174.813 174.900 0.243 0.000 1.025 304 G CA 0.432 45.547 45.100 0.025 0.000 0.769 304 G HN 0.364 nan 8.290 nan 0.000 0.507 305 W N 0.004 121.318 121.300 0.022 0.000 2.516 305 W HA 0.728 5.388 4.660 0.000 0.000 0.343 305 W C 0.606 177.143 176.519 0.029 0.000 1.094 305 W CA -1.659 55.704 57.345 0.030 0.000 1.250 305 W CB 0.887 30.372 29.460 0.042 0.000 1.308 305 W HN -0.005 nan 8.180 nan 0.000 0.588 306 K N 1.283 121.832 120.400 0.249 0.000 2.118 306 K HA 0.262 4.583 4.320 0.000 0.000 0.254 306 K C 1.083 177.777 176.600 0.155 0.000 0.961 306 K CA -0.816 55.562 56.287 0.151 0.000 0.876 306 K CB 1.654 34.208 32.500 0.089 0.000 1.077 306 K HN 0.145 nan 8.250 nan 0.000 0.440 307 I N 1.689 122.338 120.570 0.133 0.000 2.300 307 I HA -0.253 3.917 4.170 0.000 0.000 0.252 307 I C 2.099 178.300 176.117 0.140 0.000 1.119 307 I CA 1.738 63.133 61.300 0.158 0.000 1.384 307 I CB -0.456 37.609 38.000 0.108 0.000 1.062 307 I HN 0.959 nan 8.210 nan 0.000 0.426 308 G N -0.486 108.366 108.800 0.087 0.000 2.470 308 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 308 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 308 G C 1.292 176.196 174.900 0.005 0.000 1.121 308 G CA 0.715 45.846 45.100 0.052 0.000 0.766 308 G HN 0.322 nan 8.290 nan 0.000 0.553 309 D N 0.169 120.558 120.400 -0.019 0.000 2.269 309 D HA 0.027 4.667 4.640 0.000 0.000 0.208 309 D C 1.289 177.456 176.300 -0.221 0.000 0.963 309 D CA 0.108 54.014 54.000 -0.157 0.000 0.864 309 D CB 0.068 40.709 40.800 -0.265 0.000 0.936 309 D HN 0.246 nan 8.370 nan 0.000 0.505 310 L N 1.455 122.626 121.223 -0.087 0.000 2.416 310 L HA 0.063 4.403 4.340 0.000 0.000 0.272 310 L C 1.013 177.841 176.870 -0.070 0.000 1.161 310 L CA 0.061 54.860 54.840 -0.069 0.000 0.845 310 L CB 0.790 42.900 42.059 0.083 0.000 1.119 310 L HN -0.196 nan 8.230 nan 0.000 0.464 311 D N 2.639 122.983 120.400 -0.093 0.000 2.407 311 D HA 0.296 4.937 4.640 0.000 0.000 0.208 311 D C -0.184 176.079 176.300 -0.063 0.000 1.083 311 D CA 0.363 54.318 54.000 -0.075 0.000 0.844 311 D CB 1.244 41.992 40.800 -0.087 0.000 0.967 311 D HN 0.159 nan 8.370 nan 0.000 0.506 312 L N -0.243 120.944 121.223 -0.060 0.000 2.869 312 L HA 0.391 4.731 4.340 0.000 0.000 0.265 312 L C -1.851 174.966 176.870 -0.088 0.000 1.011 312 L CA -0.723 54.074 54.840 -0.072 0.000 0.913 312 L CB 2.425 44.456 42.059 -0.046 0.000 1.490 312 L HN -0.322 nan 8.230 nan 0.000 0.410 313 V N 1.285 121.112 119.914 -0.146 0.000 3.048 313 V HA 0.582 4.702 4.120 0.000 0.000 0.303 313 V C -1.457 174.541 176.094 -0.160 0.000 1.214 313 V CA -0.706 61.470 62.300 -0.206 0.000 0.984 313 V CB 2.381 33.876 31.823 -0.547 0.000 1.054 313 V HN 0.643 nan 8.190 nan 0.000 0.430 314 E N 2.618 122.767 120.200 -0.086 0.000 2.267 314 E HA 0.639 4.989 4.350 0.000 0.000 0.248 314 E C -0.649 175.955 176.600 0.007 0.000 0.899 314 E CA -0.294 56.089 56.400 -0.028 0.000 0.764 314 E CB 1.976 31.696 29.700 0.034 0.000 1.227 314 E HN 0.803 nan 8.360 nan 0.000 0.421 315 A N 3.827 126.644 122.820 -0.006 0.000 2.267 315 A HA 0.211 4.532 4.320 0.000 0.000 0.315 315 A C -0.002 177.651 177.584 0.114 0.000 1.297 315 A CA -0.666 51.424 52.037 0.087 0.000 0.865 315 A CB 0.196 19.261 19.000 0.107 0.000 1.165 315 A HN 0.685 nan 8.150 nan 0.000 0.513 316 H N 2.560 121.657 119.070 0.044 0.000 3.140 316 H HA -0.024 4.532 4.556 0.000 0.000 0.316 316 H C -0.550 174.778 175.328 0.001 0.000 0.986 316 H CA 0.968 57.013 56.048 -0.005 0.000 1.397 316 H CB 0.627 30.362 29.762 -0.045 0.000 1.377 316 H HN 0.670 nan 8.280 nan 0.000 0.585 317 E N 4.670 124.602 120.200 -0.445 0.000 1.964 317 E HA 0.175 4.525 4.350 0.000 0.000 0.264 317 E C 0.615 176.798 176.600 -0.695 0.000 1.120 317 E CA -0.210 55.967 56.400 -0.371 0.000 1.061 317 E CB 0.700 30.380 29.700 -0.035 0.000 1.190 317 E HN 0.691 nan 8.360 nan 0.000 0.459 318 A N 3.090 125.369 122.820 -0.901 0.000 1.841 318 A HA -0.008 4.312 4.320 0.000 0.000 0.214 318 A C 0.328 177.490 177.584 -0.703 0.000 1.195 318 A CA 1.129 52.780 52.037 -0.643 0.000 0.611 318 A CB 0.134 19.098 19.000 -0.059 0.000 0.835 318 A HN 0.412 nan 8.150 nan 0.000 0.443 319 F N -4.107 115.773 119.950 -0.117 0.000 2.591 319 F HA 0.588 5.115 4.527 0.000 0.000 0.309 319 F C 0.921 176.647 175.800 -0.124 0.000 1.098 319 F CA -0.496 57.470 58.000 -0.056 0.000 0.937 319 F CB 1.649 40.619 39.000 -0.049 0.000 1.250 319 F HN 0.101 nan 8.300 nan 0.000 0.447 320 A N 1.258 124.128 122.820 0.083 0.000 2.186 320 A HA 0.095 4.416 4.320 0.000 0.000 0.219 320 A C 1.961 179.411 177.584 -0.223 0.000 1.159 320 A CA 1.940 53.893 52.037 -0.140 0.000 0.680 320 A CB -0.823 18.227 19.000 0.083 0.000 0.787 320 A HN 0.872 nan 8.150 nan 0.000 0.467 321 A N 0.436 123.221 122.820 -0.059 0.000 1.831 321 A HA -0.059 4.261 4.320 0.000 0.000 0.213 321 A C 2.113 179.605 177.584 -0.154 0.000 1.223 321 A CA 1.640 53.624 52.037 -0.089 0.000 0.604 321 A CB -0.789 18.180 19.000 -0.051 0.000 0.878 321 A HN 0.616 nan 8.150 nan 0.000 0.450 322 Q N 0.410 120.153 119.800 -0.095 0.000 2.197 322 Q HA -0.005 4.335 4.340 0.000 0.000 0.207 322 Q C 1.742 177.631 176.000 -0.186 0.000 0.984 322 Q CA 2.397 58.132 55.803 -0.112 0.000 0.869 322 Q CB -0.962 27.772 28.738 -0.006 0.000 0.906 322 Q HN 0.512 nan 8.270 nan 0.000 0.426 323 A N 0.563 123.238 122.820 -0.242 0.000 1.855 323 A HA -0.155 4.166 4.320 0.000 0.000 0.215 323 A C 2.395 179.752 177.584 -0.378 0.000 1.191 323 A CA 1.342 53.186 52.037 -0.323 0.000 0.613 323 A CB -1.209 17.465 19.000 -0.545 0.000 0.829 323 A HN 0.619 nan 8.150 nan 0.000 0.442 324 C N -0.861 118.125 119.300 -0.523 0.000 2.413 324 C HA -0.031 4.429 4.460 0.000 0.000 0.278 324 C C 3.310 178.081 174.990 -0.367 0.000 1.224 324 C CA 0.972 59.767 59.018 -0.371 0.000 1.732 324 C CB -1.500 26.057 27.740 -0.305 0.000 2.050 324 C HN 0.709 nan 8.230 nan 0.000 0.463 325 A N 0.038 122.550 122.820 -0.513 0.000 1.997 325 A HA -0.143 4.177 4.320 0.000 0.000 0.221 325 A C 2.231 179.302 177.584 -0.854 0.000 1.172 325 A CA 2.353 53.785 52.037 -1.009 0.000 0.645 325 A CB -0.682 17.604 19.000 -1.190 0.000 0.813 325 A HN 0.428 nan 8.150 nan 0.000 0.454 326 V N 0.447 120.100 119.914 -0.435 0.000 2.239 326 V HA -0.235 3.885 4.120 0.000 0.000 0.242 326 V C 2.268 178.235 176.094 -0.211 0.000 1.038 326 V CA 2.095 64.241 62.300 -0.256 0.000 1.002 326 V CB -0.992 30.818 31.823 -0.022 0.000 0.641 326 V HN 0.544 nan 8.190 nan 0.000 0.449 327 N N 0.171 118.886 118.700 0.025 0.000 2.132 327 N HA -0.238 4.502 4.740 0.000 0.000 0.191 327 N C 1.765 177.266 175.510 -0.016 0.000 1.015 327 N CA 1.656 54.850 53.050 0.240 0.000 0.864 327 N CB -0.316 38.323 38.487 0.255 0.000 1.006 327 N HN 0.468 nan 8.380 nan 0.000 0.430 328 K N -0.304 119.996 120.400 -0.166 0.000 2.314 328 K HA -0.002 4.318 4.320 0.000 0.000 0.198 328 K C 1.104 177.616 176.600 -0.145 0.000 1.045 328 K CA 0.523 56.730 56.287 -0.132 0.000 0.988 328 K CB 0.201 32.619 32.500 -0.136 0.000 0.783 328 K HN -0.002 nan 8.250 nan 0.000 0.484 329 D N 0.084 120.313 120.400 -0.284 0.000 2.162 329 D HA -0.014 4.626 4.640 0.000 0.000 0.205 329 D C 1.607 177.789 176.300 -0.197 0.000 0.964 329 D CA 0.822 54.735 54.000 -0.145 0.000 0.847 329 D CB 0.286 40.994 40.800 -0.152 0.000 0.988 329 D HN 0.091 nan 8.370 nan 0.000 0.480 330 L N -1.050 119.926 121.223 -0.412 0.000 2.131 330 L HA 0.183 4.523 4.340 0.000 0.000 0.206 330 L C 2.002 178.655 176.870 -0.362 0.000 1.087 330 L CA 0.921 55.431 54.840 -0.550 0.000 0.767 330 L CB -0.182 41.131 42.059 -1.243 0.000 0.917 330 L HN 0.326 nan 8.230 nan 0.000 0.441 331 G N -1.001 107.632 108.800 -0.278 0.000 2.217 331 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 331 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 331 G C 0.052 175.023 174.900 0.118 0.000 0.990 331 G CA 0.063 45.136 45.100 -0.045 0.000 0.627 331 G HN 0.300 nan 8.290 nan 0.000 0.522 332 W N 1.703 123.014 121.300 0.018 0.000 2.345 332 W HA 0.473 5.133 4.660 0.000 0.000 0.346 332 W C -0.011 176.519 176.519 0.019 0.000 1.243 332 W CA -1.492 55.866 57.345 0.021 0.000 1.327 332 W CB -0.014 29.463 29.460 0.029 0.000 1.187 332 W HN 0.137 nan 8.180 nan 0.000 0.588 333 D N 3.732 124.284 120.400 0.253 0.000 2.349 333 D HA 0.067 4.707 4.640 0.000 0.000 0.266 333 D C -1.298 175.033 176.300 0.051 0.000 1.293 333 D CA -1.880 52.193 54.000 0.122 0.000 0.926 333 D CB 0.923 41.760 40.800 0.062 0.000 1.090 333 D HN 0.060 nan 8.370 nan 0.000 0.502 334 P HA -0.159 nan 4.420 nan 0.000 0.218 334 P C 1.119 178.404 177.300 -0.026 0.000 1.146 334 P CA 1.080 64.203 63.100 0.038 0.000 0.813 334 P CB 0.060 31.817 31.700 0.095 0.000 0.778 335 S N -0.996 114.692 115.700 -0.019 0.000 2.607 335 S HA -0.015 4.455 4.470 0.000 0.000 0.224 335 S C 1.426 175.989 174.600 -0.061 0.000 0.969 335 S CA 0.290 58.468 58.200 -0.038 0.000 0.927 335 S CB -1.283 61.904 63.200 -0.022 0.000 0.772 335 S HN 0.311 nan 8.310 nan 0.000 0.533 336 I N -1.841 118.678 120.570 -0.085 0.000 4.154 336 I HA 0.431 4.601 4.170 0.000 0.000 0.334 336 I C -0.483 175.528 176.117 -0.176 0.000 1.371 336 I CA -0.497 60.738 61.300 -0.108 0.000 1.110 336 I CB 0.415 38.360 38.000 -0.091 0.000 1.085 336 I HN -0.027 nan 8.210 nan 0.000 0.398 337 V N 3.928 123.716 119.914 -0.211 0.000 2.368 337 V HA 0.281 4.402 4.120 0.000 0.000 0.266 337 V C -0.103 175.901 176.094 -0.150 0.000 1.045 337 V CA -0.178 61.956 62.300 -0.277 0.000 0.899 337 V CB 0.054 31.662 31.823 -0.358 0.000 1.006 337 V HN 0.586 nan 8.190 nan 0.000 0.470 338 N N 2.841 121.470 118.700 -0.119 0.000 2.780 338 N HA -0.146 4.594 4.740 0.000 0.000 0.247 338 N C 0.797 176.272 175.510 -0.057 0.000 1.076 338 N CA 0.823 53.837 53.050 -0.060 0.000 0.688 338 N CB -1.433 37.027 38.487 -0.045 0.000 0.957 338 N HN 0.411 nan 8.380 nan 0.000 0.551 339 V N -0.495 119.384 119.914 -0.058 0.000 2.527 339 V HA -0.234 3.886 4.120 0.000 0.000 0.255 339 V C 1.446 177.505 176.094 -0.058 0.000 1.081 339 V CA 1.935 64.198 62.300 -0.062 0.000 1.092 339 V CB -0.153 31.634 31.823 -0.059 0.000 0.673 339 V HN 0.538 nan 8.190 nan 0.000 0.470 340 N N -0.217 118.473 118.700 -0.017 0.000 2.282 340 N HA 0.382 5.122 4.740 0.000 0.000 0.240 340 N C 0.502 176.085 175.510 0.122 0.000 1.182 340 N CA 0.923 53.972 53.050 -0.000 0.000 0.874 340 N CB 1.251 39.705 38.487 -0.056 0.000 1.126 340 N HN 0.527 nan 8.380 nan 0.000 0.516 341 G N -0.794 108.029 108.800 0.038 0.000 2.661 341 G HA2 0.143 4.103 3.960 0.000 0.000 0.685 341 G HA3 0.143 4.103 3.960 0.000 0.000 0.685 341 G C -0.383 174.538 174.900 0.035 0.000 1.298 341 G CA -0.584 44.528 45.100 0.021 0.000 0.855 341 G HN 0.433 nan 8.290 nan 0.000 0.560 342 G N -2.082 106.725 108.800 0.011 0.000 2.949 342 G HA2 0.832 4.792 3.960 0.000 0.000 0.285 342 G HA3 0.832 4.792 3.960 0.000 0.000 0.285 342 G C 1.106 176.034 174.900 0.046 0.000 1.395 342 G CA 1.014 46.133 45.100 0.033 0.000 0.901 342 G HN 2.052 nan 8.290 nan 0.000 0.519 343 A N -0.505 122.342 122.820 0.044 0.000 1.986 343 A HA -0.071 4.249 4.320 0.000 0.000 0.220 343 A C 2.315 179.947 177.584 0.080 0.000 1.171 343 A CA 1.698 53.768 52.037 0.055 0.000 0.640 343 A CB -0.659 18.363 19.000 0.036 0.000 0.811 343 A HN 0.598 nan 8.150 nan 0.000 0.451 344 I N -0.987 119.611 120.570 0.047 0.000 2.185 344 I HA -0.385 3.786 4.170 0.000 0.000 0.246 344 I C 2.665 178.874 176.117 0.153 0.000 1.088 344 I CA 1.578 62.932 61.300 0.090 0.000 1.347 344 I CB -0.074 37.982 38.000 0.093 0.000 1.041 344 I HN 0.435 nan 8.210 nan 0.000 0.415 345 A N -0.594 122.290 122.820 0.107 0.000 2.085 345 A HA 0.184 4.504 4.320 0.000 0.000 0.208 345 A C 2.043 179.731 177.584 0.173 0.000 1.191 345 A CA 0.116 52.191 52.037 0.063 0.000 0.799 345 A CB -0.121 18.876 19.000 -0.005 0.000 0.877 345 A HN 0.318 nan 8.150 nan 0.000 0.473 346 I N -0.896 119.778 120.570 0.174 0.000 2.429 346 I HA 0.320 4.491 4.170 0.000 0.000 0.247 346 I C 1.269 177.501 176.117 0.192 0.000 1.099 346 I CA 1.091 62.467 61.300 0.127 0.000 1.422 346 I CB -0.079 37.924 38.000 0.005 0.000 1.112 346 I HN 0.426 nan 8.210 nan 0.000 0.430 347 G N -0.114 108.772 108.800 0.143 0.000 2.334 347 G HA2 -0.051 3.909 3.960 0.000 0.000 0.566 347 G HA3 -0.051 3.909 3.960 0.000 0.000 0.566 347 G C -1.120 173.811 174.900 0.051 0.000 1.413 347 G CA -0.734 44.328 45.100 -0.062 0.000 0.993 347 G HN 0.383 nan 8.290 nan 0.000 0.642 348 H N 1.206 120.206 119.070 -0.116 0.000 2.380 348 H HA 0.471 5.027 4.556 0.000 0.000 0.231 348 H C -2.493 172.804 175.328 -0.051 0.000 1.415 348 H CA -1.921 54.107 56.048 -0.034 0.000 1.433 348 H CB 1.464 31.239 29.762 0.021 0.000 1.544 348 H HN 0.252 nan 8.280 nan 0.000 0.503 349 P HA 0.049 nan 4.420 nan 0.000 0.260 349 P C 1.283 178.557 177.300 -0.044 0.000 1.651 349 P CA 0.046 63.133 63.100 -0.022 0.000 1.139 349 P CB 0.048 31.750 31.700 0.003 0.000 1.756 350 I N 1.880 122.328 120.570 -0.204 0.000 2.720 350 I HA -0.381 3.789 4.170 0.000 0.000 0.208 350 I C 2.483 178.574 176.117 -0.042 0.000 0.908 350 I CA 2.303 63.477 61.300 -0.209 0.000 1.222 350 I CB -1.766 36.102 38.000 -0.220 0.000 0.933 350 I HN 0.320 nan 8.210 nan 0.000 0.360 351 G N -0.239 108.532 108.800 -0.047 0.000 2.532 351 G HA2 -0.165 3.795 3.960 0.000 0.000 0.222 351 G HA3 -0.165 3.795 3.960 0.000 0.000 0.222 351 G C 1.583 176.465 174.900 -0.029 0.000 1.102 351 G CA 1.088 46.169 45.100 -0.032 0.000 0.742 351 G HN 0.665 nan 8.290 nan 0.000 0.577 352 A N -0.205 122.601 122.820 -0.024 0.000 2.169 352 A HA 0.394 4.714 4.320 0.000 0.000 0.210 352 A C 2.463 180.041 177.584 -0.009 0.000 1.168 352 A CA 1.288 53.311 52.037 -0.024 0.000 0.813 352 A CB -0.073 18.909 19.000 -0.030 0.000 0.861 352 A HN 0.208 nan 8.150 nan 0.000 0.481 353 S N 0.063 115.768 115.700 0.009 0.000 2.440 353 S HA -0.101 4.369 4.470 0.000 0.000 0.238 353 S C 1.884 176.459 174.600 -0.041 0.000 1.010 353 S CA 1.188 59.381 58.200 -0.012 0.000 0.972 353 S CB -0.272 62.897 63.200 -0.053 0.000 0.774 353 S HN 0.754 nan 8.310 nan 0.000 0.501 354 G N 0.254 109.033 108.800 -0.035 0.000 2.511 354 G HA2 0.167 4.127 3.960 0.000 0.000 0.217 354 G HA3 0.167 4.127 3.960 0.000 0.000 0.217 354 G C 1.231 176.130 174.900 -0.002 0.000 1.133 354 G CA 0.660 45.749 45.100 -0.018 0.000 0.792 354 G HN 0.550 nan 8.290 nan 0.000 0.539 355 A N -0.209 122.606 122.820 -0.008 0.000 2.115 355 A HA 0.319 4.639 4.320 0.000 0.000 0.211 355 A C 2.230 179.826 177.584 0.020 0.000 1.169 355 A CA 0.606 52.642 52.037 -0.001 0.000 0.787 355 A CB -0.125 18.863 19.000 -0.020 0.000 0.858 355 A HN 0.169 nan 8.150 nan 0.000 0.474 356 R N 1.265 121.774 120.500 0.016 0.000 2.061 356 R HA -0.101 4.239 4.340 0.000 0.000 0.230 356 R C 2.002 178.331 176.300 0.048 0.000 1.140 356 R CA 2.086 58.200 56.100 0.024 0.000 0.940 356 R CB -0.768 29.538 30.300 0.010 0.000 0.839 356 R HN 0.686 nan 8.270 nan 0.000 0.429 357 I N -1.300 119.300 120.570 0.049 0.000 2.361 357 I HA -0.198 3.972 4.170 0.000 0.000 0.251 357 I C 2.422 178.589 176.117 0.083 0.000 1.133 357 I CA 1.202 62.544 61.300 0.070 0.000 1.413 357 I CB -0.506 37.538 38.000 0.072 0.000 1.073 357 I HN 0.080 nan 8.210 nan 0.000 0.424 358 L N 1.372 122.639 121.223 0.073 0.000 2.079 358 L HA -0.224 4.116 4.340 0.000 0.000 0.210 358 L C 2.466 179.402 176.870 0.110 0.000 1.081 358 L CA 1.768 56.654 54.840 0.076 0.000 0.752 358 L CB -0.579 41.512 42.059 0.053 0.000 0.896 358 L HN 0.448 nan 8.230 nan 0.000 0.433 359 N N -1.204 117.585 118.700 0.147 0.000 2.106 359 N HA -0.160 4.581 4.740 0.000 0.000 0.188 359 N C 1.520 177.243 175.510 0.354 0.000 1.029 359 N CA 1.946 55.160 53.050 0.274 0.000 0.848 359 N CB 0.021 38.646 38.487 0.229 0.000 1.007 359 N HN 0.349 nan 8.380 nan 0.000 0.423 360 T N 2.524 117.220 114.554 0.237 0.000 2.867 360 T HA -0.054 4.296 4.350 0.000 0.000 0.268 360 T C 1.857 176.682 174.700 0.208 0.000 1.057 360 T CA 0.328 62.583 62.100 0.258 0.000 1.136 360 T CB -0.038 68.966 68.868 0.226 0.000 0.874 360 T HN 0.170 nan 8.240 nan 0.000 0.466 361 L N 0.675 121.988 121.223 0.150 0.000 2.005 361 L HA 0.053 4.393 4.340 0.000 0.000 0.207 361 L C 2.246 179.161 176.870 0.076 0.000 1.072 361 L CA 1.674 56.570 54.840 0.093 0.000 0.744 361 L CB -0.696 41.407 42.059 0.073 0.000 0.895 361 L HN 0.314 nan 8.230 nan 0.000 0.433 362 L N -1.201 120.060 121.223 0.063 0.000 2.093 362 L HA -0.227 4.114 4.340 0.000 0.000 0.208 362 L C 2.479 179.266 176.870 -0.140 0.000 1.085 362 L CA 1.165 55.964 54.840 -0.068 0.000 0.755 362 L CB -0.447 41.513 42.059 -0.165 0.000 0.904 362 L HN 0.141 nan 8.230 nan 0.000 0.435 363 F N -0.273 119.701 119.950 0.041 0.000 2.367 363 F HA -0.139 4.388 4.527 0.001 0.000 0.298 363 F C 2.528 178.337 175.800 0.015 0.000 1.094 363 F CA 0.869 58.889 58.000 0.034 0.000 1.409 363 F CB -0.042 38.990 39.000 0.053 0.000 1.064 363 F HN 0.047 nan 8.300 nan 0.000 0.528 364 E N 0.248 120.545 120.200 0.162 0.000 2.170 364 E HA -0.082 4.269 4.350 0.000 0.000 0.191 364 E C 2.076 178.693 176.600 0.027 0.000 0.981 364 E CA 0.967 57.411 56.400 0.073 0.000 0.830 364 E CB -0.233 29.499 29.700 0.053 0.000 0.775 364 E HN 0.302 nan 8.360 nan 0.000 0.470 365 M N -0.018 119.591 119.600 0.016 0.000 2.279 365 M HA -0.120 4.361 4.480 0.000 0.000 0.264 365 M C 2.131 178.421 176.300 -0.017 0.000 1.062 365 M CA 1.432 56.727 55.300 -0.008 0.000 1.099 365 M CB -0.036 32.557 32.600 -0.012 0.000 1.394 365 M HN -0.010 nan 8.290 nan 0.000 0.426 366 K N 0.286 120.674 120.400 -0.019 0.000 2.202 366 K HA -0.079 4.241 4.320 0.000 0.000 0.201 366 K C 2.049 178.652 176.600 0.005 0.000 1.051 366 K CA 0.591 56.865 56.287 -0.022 0.000 0.977 366 K CB 0.103 32.568 32.500 -0.058 0.000 0.792 366 K HN 0.100 nan 8.250 nan 0.000 0.469 367 R N 1.188 121.704 120.500 0.026 0.000 2.092 367 R HA -0.095 4.245 4.340 0.000 0.000 0.231 367 R C 2.116 178.416 176.300 -0.001 0.000 1.119 367 R CA 1.776 57.889 56.100 0.022 0.000 0.970 367 R CB -0.028 30.288 30.300 0.026 0.000 0.864 367 R HN 0.254 nan 8.270 nan 0.000 0.440 368 R N -1.371 119.124 120.500 -0.008 0.000 2.362 368 R HA 0.217 4.557 4.340 0.000 0.000 0.227 368 R C 0.657 176.945 176.300 -0.019 0.000 0.905 368 R CA 0.624 56.713 56.100 -0.017 0.000 1.067 368 R CB 0.431 30.716 30.300 -0.024 0.000 1.078 368 R HN 0.244 nan 8.270 nan 0.000 0.516 369 G N 0.866 109.656 108.800 -0.017 0.000 2.176 369 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 369 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 369 G C 0.330 175.213 174.900 -0.028 0.000 1.024 369 G CA 0.145 45.233 45.100 -0.021 0.000 0.755 369 G HN 0.713 nan 8.290 nan 0.000 0.507 370 A N -0.902 121.900 122.820 -0.030 0.000 2.520 370 A HA 0.631 4.951 4.320 0.000 0.000 0.235 370 A C 1.368 178.926 177.584 -0.045 0.000 1.065 370 A CA 1.340 53.352 52.037 -0.041 0.000 0.764 370 A CB 0.261 19.237 19.000 -0.039 0.000 1.002 370 A HN 0.594 nan 8.150 nan 0.000 0.502 371 R N 0.564 121.022 120.500 -0.069 0.000 2.103 371 R HA 0.138 4.478 4.340 0.000 0.000 0.212 371 R C -0.127 176.116 176.300 -0.094 0.000 1.107 371 R CA 1.009 57.064 56.100 -0.076 0.000 1.025 371 R CB 0.005 30.245 30.300 -0.099 0.000 0.929 371 R HN 0.662 nan 8.270 nan 0.000 0.456 372 K N 0.703 120.998 120.400 -0.176 0.000 2.358 372 K HA 0.499 4.819 4.320 0.000 0.000 0.260 372 K C -0.442 176.111 176.600 -0.078 0.000 0.956 372 K CA -0.492 55.636 56.287 -0.265 0.000 0.834 372 K CB 2.243 34.234 32.500 -0.847 0.000 1.102 372 K HN 0.168 nan 8.250 nan 0.000 0.431 373 G N 2.026 110.892 108.800 0.110 0.000 2.938 373 G HA2 0.853 4.813 3.960 0.000 0.000 0.258 373 G HA3 0.853 4.813 3.960 0.000 0.000 0.258 373 G C -1.322 173.723 174.900 0.242 0.000 1.356 373 G CA -0.716 44.461 45.100 0.128 0.000 1.052 373 G HN 0.515 nan 8.290 nan 0.000 0.550 374 L N -1.338 119.986 121.223 0.167 0.000 3.882 374 L HA 0.564 4.904 4.340 0.000 0.000 0.266 374 L C -1.018 175.926 176.870 0.123 0.000 1.003 374 L CA -0.595 54.358 54.840 0.188 0.000 1.166 374 L CB 0.858 43.071 42.059 0.256 0.000 1.952 374 L HN 0.996 nan 8.230 nan 0.000 0.567 375 A N 2.767 125.665 122.820 0.130 0.000 2.340 375 A HA 0.933 5.253 4.320 0.000 0.000 0.331 375 A C -0.570 177.101 177.584 0.146 0.000 1.140 375 A CA -0.267 51.838 52.037 0.113 0.000 0.801 375 A CB 2.022 21.079 19.000 0.095 0.000 1.234 375 A HN 0.641 nan 8.150 nan 0.000 0.469 376 T N 0.979 115.625 114.554 0.153 0.000 3.012 376 T HA 0.579 4.929 4.350 0.000 0.000 0.330 376 T C -1.699 173.110 174.700 0.181 0.000 1.321 376 T CA -0.282 61.927 62.100 0.181 0.000 1.067 376 T CB 0.427 69.438 68.868 0.238 0.000 1.235 376 T HN 0.604 nan 8.240 nan 0.000 0.479 377 L N 2.705 124.029 121.223 0.167 0.000 2.359 377 L HA 0.815 5.155 4.340 0.000 0.000 0.256 377 L C 0.148 177.127 176.870 0.183 0.000 1.026 377 L CA -0.856 54.095 54.840 0.185 0.000 0.828 377 L CB 1.664 43.767 42.059 0.074 0.000 1.406 377 L HN 0.933 nan 8.230 nan 0.000 0.413 378 C N -0.373 119.067 119.300 0.233 0.000 2.358 378 C HA 0.884 5.344 4.460 0.000 0.000 0.354 378 C C -0.153 174.951 174.990 0.189 0.000 1.183 378 C CA -0.995 58.140 59.018 0.194 0.000 2.150 378 C CB 0.361 28.217 27.740 0.193 0.000 2.361 378 C HN 0.607 nan 8.230 nan 0.000 0.535 379 I N 1.907 122.575 120.570 0.163 0.000 2.478 379 I HA 0.455 4.625 4.170 0.000 0.000 0.287 379 I C 0.948 177.160 176.117 0.160 0.000 1.042 379 I CA -0.243 61.149 61.300 0.152 0.000 1.067 379 I CB 1.395 39.470 38.000 0.125 0.000 1.233 379 I HN 1.077 nan 8.210 nan 0.000 0.431 380 G N 3.327 112.230 108.800 0.172 0.000 2.187 380 G HA2 0.305 4.265 3.960 0.000 0.000 0.239 380 G HA3 0.305 4.265 3.960 0.000 0.000 0.239 380 G C 1.003 176.007 174.900 0.174 0.000 1.200 380 G CA 0.822 46.024 45.100 0.170 0.000 0.888 380 G HN 1.249 nan 8.290 nan 0.000 0.482 381 G N 0.579 109.511 108.800 0.219 0.000 2.213 381 G HA2 0.285 4.245 3.960 0.000 0.000 0.226 381 G HA3 0.285 4.245 3.960 0.000 0.000 0.226 381 G C 1.149 176.150 174.900 0.168 0.000 0.992 381 G CA 0.795 46.071 45.100 0.292 0.000 0.632 381 G HN 2.822 nan 8.290 nan 0.000 0.511 382 G N -0.472 108.410 108.800 0.138 0.000 2.956 382 G HA2 0.206 4.166 3.960 0.000 0.000 0.263 382 G HA3 0.206 4.166 3.960 0.000 0.000 0.263 382 G C -0.206 174.741 174.900 0.079 0.000 1.090 382 G CA 0.797 45.952 45.100 0.092 0.000 1.185 382 G HN 1.241 nan 8.290 nan 0.000 0.566 383 M N -0.812 118.846 119.600 0.096 0.000 2.924 383 M HA 0.748 5.228 4.480 0.000 0.000 0.271 383 M C 0.232 176.593 176.300 0.102 0.000 1.280 383 M CA -0.354 55.001 55.300 0.091 0.000 0.813 383 M CB 2.336 34.995 32.600 0.099 0.000 1.658 383 M HN 0.950 nan 8.290 nan 0.000 0.467 384 G N 0.162 109.024 108.800 0.103 0.000 2.696 384 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 384 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 384 G C -2.368 172.613 174.900 0.136 0.000 1.398 384 G CA -0.575 44.594 45.100 0.116 0.000 0.920 384 G HN 0.577 nan 8.290 nan 0.000 0.492 385 V N 0.288 120.295 119.914 0.154 0.000 2.604 385 V HA 0.922 5.042 4.120 0.000 0.000 0.305 385 V C -0.239 175.971 176.094 0.194 0.000 1.043 385 V CA -0.072 62.350 62.300 0.202 0.000 0.888 385 V CB 1.389 33.331 31.823 0.197 0.000 0.995 385 V HN 1.699 nan 8.190 nan 0.000 0.429 386 A N 7.208 130.163 122.820 0.225 0.000 2.454 386 A HA 0.975 5.296 4.320 0.000 0.000 0.302 386 A C -0.912 176.816 177.584 0.240 0.000 1.079 386 A CA -0.744 51.411 52.037 0.197 0.000 0.731 386 A CB 2.120 21.207 19.000 0.145 0.000 1.299 386 A HN 1.206 nan 8.150 nan 0.000 0.413 387 M N 1.327 121.045 119.600 0.197 0.000 2.325 387 M HA 0.402 4.882 4.480 0.000 0.000 0.285 387 M C -2.035 174.351 176.300 0.143 0.000 1.119 387 M CA -0.293 55.121 55.300 0.189 0.000 0.959 387 M CB 1.632 34.342 32.600 0.182 0.000 1.737 387 M HN 0.726 nan 8.290 nan 0.000 0.486 388 C N 5.140 124.490 119.300 0.083 0.000 2.307 388 C HA 0.664 5.124 4.460 0.000 0.000 0.340 388 C C 0.057 175.124 174.990 0.128 0.000 1.275 388 C CA -0.836 58.235 59.018 0.088 0.000 1.811 388 C CB -0.085 27.495 27.740 -0.267 0.000 2.372 388 C HN 0.568 nan 8.230 nan 0.000 0.531 389 I N 2.542 123.264 120.570 0.253 0.000 2.707 389 I HA 0.580 4.750 4.170 0.000 0.000 0.309 389 I C 0.017 176.330 176.117 0.325 0.000 1.001 389 I CA -0.528 60.900 61.300 0.213 0.000 1.129 389 I CB 1.422 39.501 38.000 0.132 0.000 1.308 389 I HN 0.731 nan 8.210 nan 0.000 0.466 390 E N 2.093 122.426 120.200 0.222 0.000 2.313 390 E HA 0.332 4.683 4.350 0.000 0.000 0.280 390 E C -0.713 175.946 176.600 0.097 0.000 0.898 390 E CA -0.304 56.218 56.400 0.203 0.000 0.803 390 E CB 1.573 31.456 29.700 0.305 0.000 1.286 390 E HN 0.730 nan 8.360 nan 0.000 0.401 391 S N 4.052 119.782 115.700 0.050 0.000 2.625 391 S HA 0.432 4.902 4.470 0.000 0.000 0.262 391 S C 0.525 175.137 174.600 0.021 0.000 1.223 391 S CA -0.694 57.516 58.200 0.017 0.000 0.993 391 S CB 0.451 63.646 63.200 -0.007 0.000 1.051 391 S HN 0.508 nan 8.310 nan 0.000 0.562 392 L N 0.000 121.227 121.223 0.006 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.009 0.000 0.813 392 L CB 0.000 42.062 42.059 0.004 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502