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 2vtz_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLAGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.019 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 0.024 0.000 0.593 5 I N 4.476 125.057 120.570 0.019 0.000 2.377 5 I HA 0.583 4.751 4.170 -0.004 0.000 0.293 5 I C 0.032 176.155 176.117 0.011 0.000 0.987 5 I CA -0.629 60.678 61.300 0.013 0.000 1.185 5 I CB 1.160 39.166 38.000 0.010 0.000 1.341 5 I HN 0.425 nan 8.210 nan 0.000 0.455 6 V N 4.446 124.363 119.914 0.005 0.000 2.960 6 V HA 0.628 4.746 4.120 -0.004 0.000 0.315 6 V C -0.200 175.888 176.094 -0.009 0.000 1.087 6 V CA -0.917 61.384 62.300 0.001 0.000 0.982 6 V CB 2.423 34.247 31.823 0.001 0.000 1.039 6 V HN 0.466 nan 8.190 nan 0.000 0.437 7 I N 3.000 123.560 120.570 -0.016 0.000 2.281 7 I HA 0.440 4.608 4.170 -0.004 0.000 0.293 7 I C 1.449 177.544 176.117 -0.036 0.000 1.085 7 I CA -0.010 61.273 61.300 -0.028 0.000 1.257 7 I CB 1.245 39.222 38.000 -0.038 0.000 1.430 7 I HN 0.901 nan 8.210 nan 0.000 0.489 8 A N 4.860 127.665 122.820 -0.024 0.000 1.929 8 A HA 0.008 4.326 4.320 -0.004 0.000 0.216 8 A C 1.025 178.596 177.584 -0.023 0.000 1.176 8 A CA 1.386 53.411 52.037 -0.019 0.000 0.628 8 A CB -0.073 18.923 19.000 -0.006 0.000 0.816 8 A HN 0.705 nan 8.150 nan 0.000 0.444 9 S N -3.593 112.098 115.700 -0.016 0.000 2.588 9 S HA 0.756 5.224 4.470 -0.004 0.000 0.269 9 S C -0.738 173.879 174.600 0.029 0.000 1.157 9 S CA -0.127 58.079 58.200 0.010 0.000 0.824 9 S CB 1.180 64.407 63.200 0.044 0.000 1.126 9 S HN 1.681 nan 8.310 nan 0.000 0.464 10 A N 0.261 123.146 122.820 0.108 0.000 2.609 10 A HA 1.060 5.377 4.320 -0.004 0.000 0.291 10 A C -0.758 176.994 177.584 0.280 0.000 1.096 10 A CA -0.526 51.609 52.037 0.164 0.000 0.684 10 A CB 1.022 20.110 19.000 0.146 0.000 1.282 10 A HN 2.439 nan 8.150 nan 0.000 0.412 11 A N 0.469 123.400 122.820 0.186 0.000 2.594 11 A HA 0.826 5.143 4.320 -0.004 0.000 0.296 11 A C -0.776 176.851 177.584 0.072 0.000 1.056 11 A CA -0.185 51.925 52.037 0.122 0.000 0.693 11 A CB 1.171 20.220 19.000 0.081 0.000 1.278 11 A HN 1.904 nan 8.150 nan 0.000 0.408 12 R N -0.154 120.369 120.500 0.040 0.000 2.740 12 R HA 0.800 5.138 4.340 -0.004 0.000 0.273 12 R C -0.194 176.117 176.300 0.018 0.000 0.998 12 R CA -0.015 56.098 56.100 0.022 0.000 0.900 12 R CB 1.306 31.618 30.300 0.021 0.000 1.223 12 R HN 0.959 nan 8.270 nan 0.000 0.466 13 T N -0.408 114.152 114.554 0.010 0.000 2.813 13 T HA 0.473 4.820 4.350 -0.004 0.000 0.297 13 T C 0.862 175.607 174.700 0.074 0.000 1.036 13 T CA -0.273 61.855 62.100 0.047 0.000 1.044 13 T CB 0.879 69.720 68.868 -0.044 0.000 0.993 13 T HN 0.790 nan 8.240 nan 0.000 0.535 14 A N 1.401 124.304 122.820 0.139 0.000 2.547 14 A HA 0.440 4.757 4.320 -0.004 0.000 0.233 14 A C 0.403 178.081 177.584 0.156 0.000 1.067 14 A CA -0.576 51.522 52.037 0.101 0.000 0.763 14 A CB -0.276 18.786 19.000 0.103 0.000 1.007 14 A HN 0.877 nan 8.150 nan 0.000 0.506 15 V N 1.952 121.893 119.914 0.045 0.000 2.432 15 V HA 0.511 4.628 4.120 -0.004 0.000 0.275 15 V C 1.112 177.204 176.094 -0.003 0.000 1.043 15 V CA 0.238 62.570 62.300 0.053 0.000 0.925 15 V CB 0.998 32.819 31.823 -0.004 0.000 0.985 15 V HN 1.127 nan 8.190 nan 0.000 0.466 16 G N 3.166 111.961 108.800 -0.008 0.000 2.412 16 G HA2 0.479 4.437 3.960 -0.004 0.000 0.318 16 G HA3 0.479 4.437 3.960 -0.004 0.000 0.318 16 G C -0.102 174.736 174.900 -0.103 0.000 1.146 16 G CA -0.351 44.614 45.100 -0.226 0.000 0.882 16 G HN 0.647 nan 8.290 nan 0.000 0.501 17 S N -0.153 115.493 115.700 -0.090 0.000 2.603 17 S HA 0.264 4.732 4.470 -0.004 0.000 0.268 17 S C -0.116 174.499 174.600 0.026 0.000 1.317 17 S CA -0.400 57.790 58.200 -0.017 0.000 1.012 17 S CB 0.766 64.021 63.200 0.092 0.000 0.926 17 S HN 0.420 nan 8.310 nan 0.000 0.539 18 F N 3.496 123.378 119.950 -0.113 0.000 2.602 18 F HA 0.016 4.541 4.527 -0.004 0.000 0.385 18 F C 1.099 176.881 175.800 -0.030 0.000 1.063 18 F CA -0.241 57.719 58.000 -0.067 0.000 1.233 18 F CB -0.544 38.422 39.000 -0.056 0.000 1.067 18 F HN 0.622 nan 8.300 nan 0.000 0.564 19 N N 2.932 121.318 118.700 -0.524 0.000 2.710 19 N HA -0.213 4.525 4.740 -0.004 0.000 0.249 19 N C 0.434 175.841 175.510 -0.171 0.000 1.059 19 N CA 0.900 53.718 53.050 -0.388 0.000 0.720 19 N CB -1.260 36.936 38.487 -0.485 0.000 0.983 19 N HN 0.836 nan 8.380 nan 0.000 0.544 20 G N -0.117 108.609 108.800 -0.124 0.000 3.374 20 G HA2 0.533 4.490 3.960 -0.004 0.000 0.200 20 G HA3 0.533 4.490 3.960 -0.004 0.000 0.200 20 G C 1.122 175.940 174.900 -0.137 0.000 1.801 20 G CA 0.508 45.542 45.100 -0.109 0.000 0.842 20 G HN 0.307 nan 8.290 nan 0.000 0.688 21 A N -0.588 122.079 122.820 -0.256 0.000 1.933 21 A HA 0.168 4.485 4.320 -0.004 0.000 0.218 21 A C 1.454 178.958 177.584 -0.133 0.000 1.175 21 A CA 1.318 53.167 52.037 -0.313 0.000 0.628 21 A CB -0.404 18.214 19.000 -0.637 0.000 0.814 21 A HN 0.322 nan 8.150 nan 0.000 0.444 22 F N -0.960 118.953 119.950 -0.062 0.000 2.772 22 F HA 0.500 5.024 4.527 -0.004 0.000 0.302 22 F C 1.914 177.655 175.800 -0.099 0.000 1.136 22 F CA -0.889 57.049 58.000 -0.104 0.000 1.322 22 F CB -0.899 37.990 39.000 -0.184 0.000 0.967 22 F HN 0.212 nan 8.300 nan 0.000 0.513 23 A N 0.370 123.217 122.820 0.045 0.000 1.986 23 A HA -0.189 4.129 4.320 -0.004 0.000 0.220 23 A C 1.717 179.286 177.584 -0.024 0.000 1.171 23 A CA 1.793 53.804 52.037 -0.042 0.000 0.640 23 A CB -0.336 18.615 19.000 -0.082 0.000 0.811 23 A HN 0.354 nan 8.150 nan 0.000 0.451 24 N N -0.436 118.272 118.700 0.015 0.000 2.351 24 N HA 0.096 4.834 4.740 -0.004 0.000 0.254 24 N C -1.027 174.494 175.510 0.018 0.000 1.241 24 N CA 0.123 53.179 53.050 0.011 0.000 0.883 24 N CB 0.927 39.422 38.487 0.013 0.000 1.202 24 N HN 0.174 nan 8.380 nan 0.000 0.512 25 T N 2.382 116.940 114.554 0.006 0.000 2.788 25 T HA 0.342 4.689 4.350 -0.004 0.000 0.296 25 T C -2.516 172.109 174.700 -0.126 0.000 1.009 25 T CA -1.313 60.755 62.100 -0.053 0.000 0.949 25 T CB 2.089 70.881 68.868 -0.126 0.000 0.946 25 T HN -0.049 nan 8.240 nan 0.000 0.453 26 P HA 0.110 nan 4.420 nan 0.000 0.266 26 P C 0.683 177.840 177.300 -0.238 0.000 1.193 26 P CA -0.094 62.920 63.100 -0.144 0.000 0.770 26 P CB 0.503 32.108 31.700 -0.157 0.000 0.836 27 A N 3.814 126.559 122.820 -0.125 0.000 1.892 27 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 27 A C 1.997 179.495 177.584 -0.142 0.000 1.188 27 A CA 1.998 53.956 52.037 -0.132 0.000 0.631 27 A CB -1.806 17.167 19.000 -0.045 0.000 0.822 27 A HN 0.816 nan 8.150 nan 0.000 0.447 28 H N -0.702 118.329 119.070 -0.064 0.000 2.457 28 H HA -0.090 4.464 4.556 -0.004 0.000 0.297 28 H C 1.526 176.837 175.328 -0.029 0.000 1.092 28 H CA 1.510 57.532 56.048 -0.044 0.000 1.309 28 H CB -0.509 29.240 29.762 -0.023 0.000 1.382 28 H HN 0.655 nan 8.280 nan 0.000 0.535 29 E N 0.830 120.714 120.200 -0.527 0.000 2.110 29 E HA -0.064 4.283 4.350 -0.004 0.000 0.193 29 E C 2.566 179.144 176.600 -0.036 0.000 0.988 29 E CA 0.960 57.223 56.400 -0.227 0.000 0.804 29 E CB 0.101 29.686 29.700 -0.190 0.000 0.745 29 E HN 0.460 nan 8.360 nan 0.000 0.458 30 L N -0.107 120.952 121.223 -0.274 0.000 2.109 30 L HA -0.035 4.302 4.340 -0.004 0.000 0.207 30 L C 2.518 179.307 176.870 -0.134 0.000 1.086 30 L CA 1.061 55.679 54.840 -0.369 0.000 0.760 30 L CB -0.397 41.312 42.059 -0.585 0.000 0.910 30 L HN 0.193 nan 8.230 nan 0.000 0.437 31 G N -0.623 108.122 108.800 -0.092 0.000 2.448 31 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.218 31 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.218 31 G C 1.752 176.652 174.900 -0.001 0.000 1.135 31 G CA 0.679 45.754 45.100 -0.040 0.000 0.784 31 G HN 0.420 nan 8.290 nan 0.000 0.543 32 A N 0.489 123.324 122.820 0.025 0.000 1.897 32 A HA 0.034 4.351 4.320 -0.004 0.000 0.215 32 A C 2.498 180.105 177.584 0.039 0.000 1.181 32 A CA 2.255 54.316 52.037 0.040 0.000 0.620 32 A CB -0.846 18.190 19.000 0.060 0.000 0.821 32 A HN 0.243 nan 8.150 nan 0.000 0.443 33 T N -0.339 114.256 114.554 0.069 0.000 2.720 33 T HA -0.125 4.223 4.350 -0.004 0.000 0.268 33 T C 1.855 176.584 174.700 0.049 0.000 1.037 33 T CA 1.672 63.818 62.100 0.076 0.000 1.144 33 T CB -0.347 68.639 68.868 0.198 0.000 0.864 33 T HN 0.140 nan 8.240 nan 0.000 0.444 34 V N 0.972 120.906 119.914 0.034 0.000 2.379 34 V HA -0.073 4.045 4.120 -0.004 0.000 0.245 34 V C 2.334 178.438 176.094 0.016 0.000 1.044 34 V CA 1.225 63.537 62.300 0.020 0.000 1.036 34 V CB -0.504 31.318 31.823 -0.001 0.000 0.664 34 V HN 0.467 nan 8.190 nan 0.000 0.453 35 I N -0.151 120.425 120.570 0.009 0.000 2.127 35 I HA -0.252 3.916 4.170 -0.004 0.000 0.241 35 I C 2.617 178.740 176.117 0.012 0.000 1.075 35 I CA 1.728 63.031 61.300 0.005 0.000 1.334 35 I CB -0.466 37.534 38.000 0.001 0.000 1.040 35 I HN 0.232 nan 8.210 nan 0.000 0.405 36 S N 0.612 116.321 115.700 0.015 0.000 2.374 36 S HA -0.249 4.218 4.470 -0.004 0.000 0.227 36 S C 2.204 176.815 174.600 0.018 0.000 1.037 36 S CA 1.530 59.739 58.200 0.014 0.000 1.024 36 S CB -0.438 62.768 63.200 0.010 0.000 0.861 36 S HN 0.575 nan 8.310 nan 0.000 0.456 37 A N 1.149 123.983 122.820 0.024 0.000 1.930 37 A HA -0.044 4.273 4.320 -0.004 0.000 0.217 37 A C 2.428 180.037 177.584 0.041 0.000 1.175 37 A CA 1.639 53.695 52.037 0.032 0.000 0.627 37 A CB -0.886 18.137 19.000 0.037 0.000 0.815 37 A HN 0.556 nan 8.150 nan 0.000 0.443 38 V N -2.842 117.095 119.914 0.039 0.000 2.548 38 V HA -0.102 4.015 4.120 -0.004 0.000 0.249 38 V C 2.139 178.253 176.094 0.032 0.000 1.055 38 V CA 1.408 63.735 62.300 0.044 0.000 1.065 38 V CB -0.919 30.925 31.823 0.035 0.000 0.681 38 V HN 0.223 nan 8.190 nan 0.000 0.462 39 L N 0.965 122.201 121.223 0.022 0.000 1.989 39 L HA -0.145 4.193 4.340 -0.004 0.000 0.211 39 L C 2.773 179.656 176.870 0.021 0.000 1.071 39 L CA 2.476 57.327 54.840 0.017 0.000 0.749 39 L CB -1.420 40.646 42.059 0.013 0.000 0.890 39 L HN 0.579 nan 8.230 nan 0.000 0.431 40 E N -0.561 119.653 120.200 0.023 0.000 2.058 40 E HA -0.265 4.082 4.350 -0.004 0.000 0.194 40 E C 2.333 178.951 176.600 0.031 0.000 0.997 40 E CA 1.426 57.840 56.400 0.024 0.000 0.801 40 E CB 0.037 29.751 29.700 0.023 0.000 0.746 40 E HN 0.380 nan 8.360 nan 0.000 0.450 41 R N -0.352 120.174 120.500 0.044 0.000 2.092 41 R HA -0.053 4.284 4.340 -0.004 0.000 0.231 41 R C 2.224 178.552 176.300 0.046 0.000 1.119 41 R CA 1.129 57.264 56.100 0.059 0.000 0.970 41 R CB -0.128 30.228 30.300 0.093 0.000 0.864 41 R HN 0.139 nan 8.270 nan 0.000 0.440 42 A N -0.166 122.674 122.820 0.035 0.000 2.123 42 A HA 0.196 4.514 4.320 -0.004 0.000 0.214 42 A C 1.418 179.013 177.584 0.019 0.000 1.152 42 A CA 0.770 52.821 52.037 0.023 0.000 0.728 42 A CB -0.092 18.919 19.000 0.017 0.000 0.814 42 A HN 0.418 nan 8.150 nan 0.000 0.464 43 G N -1.177 107.634 108.800 0.019 0.000 2.182 43 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.248 43 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.248 43 G C -0.057 174.850 174.900 0.012 0.000 1.042 43 G CA 0.208 45.317 45.100 0.015 0.000 0.775 43 G HN 0.875 nan 8.290 nan 0.000 0.501 44 V N 0.260 120.181 119.914 0.012 0.000 2.459 44 V HA 0.818 4.936 4.120 -0.004 0.000 0.295 44 V C 0.768 176.868 176.094 0.009 0.000 1.029 44 V CA -0.413 61.893 62.300 0.010 0.000 0.874 44 V CB 1.675 33.504 31.823 0.009 0.000 0.985 44 V HN 1.111 nan 8.190 nan 0.000 0.438 45 A N 3.393 126.217 122.820 0.008 0.000 2.354 45 A HA 0.686 5.004 4.320 -0.004 0.000 0.269 45 A C 1.466 179.054 177.584 0.007 0.000 1.109 45 A CA 0.244 52.285 52.037 0.007 0.000 0.800 45 A CB 0.822 19.826 19.000 0.007 0.000 1.045 45 A HN 1.372 nan 8.150 nan 0.000 0.489 46 A N 2.159 124.983 122.820 0.007 0.000 2.032 46 A HA -0.013 4.304 4.320 -0.004 0.000 0.221 46 A C 2.079 179.667 177.584 0.007 0.000 1.165 46 A CA 2.303 54.344 52.037 0.006 0.000 0.645 46 A CB -0.993 18.011 19.000 0.006 0.000 0.807 46 A HN 1.423 nan 8.150 nan 0.000 0.453 47 G N -0.626 108.178 108.800 0.007 0.000 2.471 47 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.219 47 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.219 47 G C 1.235 176.139 174.900 0.008 0.000 1.125 47 G CA 0.800 45.904 45.100 0.007 0.000 0.775 47 G HN 0.704 nan 8.290 nan 0.000 0.548 48 E N -0.231 119.974 120.200 0.007 0.000 2.502 48 E HA 0.116 4.463 4.350 -0.004 0.000 0.194 48 E C 0.164 176.769 176.600 0.008 0.000 1.062 48 E CA -0.393 56.012 56.400 0.008 0.000 0.867 48 E CB 0.567 30.271 29.700 0.007 0.000 0.888 48 E HN 0.185 nan 8.360 nan 0.000 0.510 49 V N 2.122 122.041 119.914 0.007 0.000 2.555 49 V HA -0.014 4.103 4.120 -0.004 0.000 0.286 49 V C 0.746 176.847 176.094 0.012 0.000 1.044 49 V CA 0.251 62.555 62.300 0.007 0.000 1.026 49 V CB 1.185 33.010 31.823 0.003 0.000 0.981 49 V HN 0.190 nan 8.190 nan 0.000 0.480 50 N N 2.794 121.503 118.700 0.015 0.000 2.368 50 N HA 0.109 4.847 4.740 -0.004 0.000 0.178 50 N C 0.331 175.863 175.510 0.037 0.000 1.021 50 N CA 0.252 53.317 53.050 0.025 0.000 0.875 50 N CB 0.573 39.077 38.487 0.028 0.000 1.020 50 N HN 0.800 nan 8.380 nan 0.000 0.433 51 E N 0.030 120.248 120.200 0.031 0.000 2.363 51 E HA 0.322 4.670 4.350 -0.004 0.000 0.281 51 E C -1.912 174.675 176.600 -0.022 0.000 0.953 51 E CA -0.509 55.915 56.400 0.039 0.000 0.778 51 E CB 1.996 31.759 29.700 0.106 0.000 1.220 51 E HN -0.262 nan 8.360 nan 0.000 0.431 52 V N 4.927 124.806 119.914 -0.058 0.000 2.417 52 V HA 0.480 4.598 4.120 -0.004 0.000 0.291 52 V C -0.231 175.682 176.094 -0.301 0.000 1.024 52 V CA -0.512 61.710 62.300 -0.130 0.000 0.861 52 V CB 1.243 33.015 31.823 -0.085 0.000 0.985 52 V HN 0.536 nan 8.190 nan 0.000 0.436 53 I N 6.358 126.689 120.570 -0.399 0.000 2.382 53 I HA 0.505 4.673 4.170 -0.004 0.000 0.286 53 I C -0.857 174.990 176.117 -0.449 0.000 1.002 53 I CA -0.331 60.543 61.300 -0.711 0.000 1.135 53 I CB 1.541 39.025 38.000 -0.860 0.000 1.288 53 I HN 0.344 nan 8.210 nan 0.000 0.448 54 L N 5.672 126.665 121.223 -0.384 0.000 2.372 54 L HA 0.549 4.887 4.340 -0.004 0.000 0.274 54 L C 0.572 177.337 176.870 -0.175 0.000 0.988 54 L CA -0.601 54.107 54.840 -0.219 0.000 0.833 54 L CB 1.974 43.950 42.059 -0.139 0.000 1.236 54 L HN 0.667 nan 8.230 nan 0.000 0.410 55 G N 2.105 110.823 108.800 -0.138 0.000 2.398 55 G HA2 0.355 4.312 3.960 -0.004 0.000 0.246 55 G HA3 0.355 4.312 3.960 -0.004 0.000 0.246 55 G C -0.691 174.177 174.900 -0.053 0.000 1.289 55 G CA 0.073 45.123 45.100 -0.082 0.000 0.869 55 G HN 0.633 nan 8.290 nan 0.000 0.543 56 Q N 1.761 121.543 119.800 -0.031 0.000 2.380 56 Q HA 0.241 4.578 4.340 -0.004 0.000 0.245 56 Q C -0.150 175.843 176.000 -0.011 0.000 0.893 56 Q CA -0.706 55.084 55.803 -0.022 0.000 0.922 56 Q CB 1.836 30.564 28.738 -0.017 0.000 1.432 56 Q HN 0.307 nan 8.270 nan 0.000 0.434 57 V N 3.904 123.807 119.914 -0.020 0.000 2.649 57 V HA 0.039 4.157 4.120 -0.004 0.000 0.248 57 V C 0.604 176.687 176.094 -0.017 0.000 1.054 57 V CA 0.921 63.209 62.300 -0.019 0.000 1.073 57 V CB 0.110 31.911 31.823 -0.037 0.000 0.699 57 V HN 0.638 nan 8.190 nan 0.000 0.463 58 L N 1.968 123.181 121.223 -0.016 0.000 2.495 58 L HA 0.359 4.697 4.340 -0.004 0.000 0.248 58 L C -2.141 174.731 176.870 0.004 0.000 1.229 58 L CA -0.794 54.041 54.840 -0.009 0.000 0.942 58 L CB 1.504 43.556 42.059 -0.012 0.000 1.242 58 L HN 0.129 nan 8.230 nan 0.000 0.484 59 P HA 0.152 nan 4.420 nan 0.000 0.268 59 P C 0.480 177.794 177.300 0.022 0.000 1.329 59 P CA -0.056 63.055 63.100 0.018 0.000 0.899 59 P CB 0.605 32.316 31.700 0.017 0.000 1.378 60 A N 0.662 123.493 122.820 0.019 0.000 2.524 60 A HA 0.465 4.783 4.320 -0.004 0.000 0.250 60 A C 1.556 179.158 177.584 0.030 0.000 1.078 60 A CA 0.856 52.906 52.037 0.022 0.000 0.761 60 A CB -1.027 17.985 19.000 0.019 0.000 1.012 60 A HN 0.372 nan 8.150 nan 0.000 0.500 61 G N 1.502 110.320 108.800 0.031 0.000 2.213 61 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.236 61 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.236 61 G C 0.741 175.664 174.900 0.037 0.000 0.991 61 G CA 0.657 45.778 45.100 0.035 0.000 0.629 61 G HN 0.839 nan 8.290 nan 0.000 0.517 62 E N 0.700 120.924 120.200 0.039 0.000 2.489 62 E HA 0.420 4.767 4.350 -0.004 0.000 0.193 62 E C 1.419 178.028 176.600 0.015 0.000 1.057 62 E CA 1.083 57.515 56.400 0.053 0.000 0.866 62 E CB -0.152 29.595 29.700 0.078 0.000 0.916 62 E HN 1.708 nan 8.360 nan 0.000 0.500 63 G N 0.848 109.650 108.800 0.004 0.000 2.685 63 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.387 63 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.387 63 G C -0.769 174.116 174.900 -0.025 0.000 1.324 63 G CA -0.517 44.573 45.100 -0.016 0.000 0.878 63 G HN 0.266 nan 8.290 nan 0.000 0.527 64 Q N 0.413 120.196 119.800 -0.029 0.000 2.239 64 Q HA 0.193 4.530 4.340 -0.004 0.000 0.286 64 Q C 1.004 176.985 176.000 -0.031 0.000 1.102 64 Q CA 0.876 56.666 55.803 -0.022 0.000 0.936 64 Q CB 0.048 28.774 28.738 -0.020 0.000 1.127 64 Q HN 0.930 nan 8.270 nan 0.000 0.380 65 N N 3.708 122.403 118.700 -0.008 0.000 2.642 65 N HA -0.162 4.576 4.740 -0.004 0.000 0.269 65 N C -2.356 173.139 175.510 -0.025 0.000 1.073 65 N CA 0.042 53.095 53.050 0.004 0.000 0.748 65 N CB -0.160 38.342 38.487 0.024 0.000 0.894 65 N HN 0.410 nan 8.380 nan 0.000 0.548 66 P HA -0.158 nan 4.420 nan 0.000 0.218 66 P C 1.141 178.431 177.300 -0.016 0.000 1.146 66 P CA 1.996 65.067 63.100 -0.048 0.000 0.820 66 P CB -0.010 31.701 31.700 0.019 0.000 0.778 67 A N -0.267 122.547 122.820 -0.011 0.000 1.902 67 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 67 A C 2.404 179.977 177.584 -0.018 0.000 1.181 67 A CA 1.880 53.902 52.037 -0.025 0.000 0.623 67 A CB -1.007 17.960 19.000 -0.055 0.000 0.818 67 A HN 0.026 nan 8.150 nan 0.000 0.443 68 R N 0.115 120.609 120.500 -0.009 0.000 2.081 68 R HA -0.121 4.216 4.340 -0.004 0.000 0.235 68 R C 2.225 178.507 176.300 -0.030 0.000 1.131 68 R CA 2.104 58.200 56.100 -0.007 0.000 0.960 68 R CB -0.659 29.643 30.300 0.004 0.000 0.856 68 R HN 0.694 nan 8.270 nan 0.000 0.436 69 Q N -0.454 119.299 119.800 -0.079 0.000 2.061 69 Q HA -0.152 4.186 4.340 -0.004 0.000 0.204 69 Q C 2.152 178.154 176.000 0.003 0.000 0.984 69 Q CA 1.874 57.593 55.803 -0.140 0.000 0.846 69 Q CB -0.322 28.125 28.738 -0.485 0.000 0.902 69 Q HN 0.474 nan 8.270 nan 0.000 0.421 70 A N 1.278 124.135 122.820 0.061 0.000 1.883 70 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 70 A C 2.341 179.953 177.584 0.047 0.000 1.186 70 A CA 1.802 53.897 52.037 0.098 0.000 0.624 70 A CB -0.924 18.116 19.000 0.066 0.000 0.822 70 A HN 0.418 nan 8.150 nan 0.000 0.444 71 A N -0.958 121.873 122.820 0.017 0.000 1.877 71 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 71 A C 2.211 179.803 177.584 0.014 0.000 1.186 71 A CA 1.992 54.034 52.037 0.008 0.000 0.620 71 A CB -0.493 18.506 19.000 -0.001 0.000 0.822 71 A HN 0.437 nan 8.150 nan 0.000 0.443 72 M N -0.633 118.975 119.600 0.013 0.000 2.117 72 M HA -0.122 4.355 4.480 -0.004 0.000 0.262 72 M C 2.118 178.431 176.300 0.022 0.000 1.065 72 M CA 2.041 57.349 55.300 0.013 0.000 1.114 72 M CB -1.023 31.579 32.600 0.004 0.000 1.361 72 M HN 0.529 nan 8.290 nan 0.000 0.408 73 K N 0.664 121.088 120.400 0.039 0.000 2.097 73 K HA -0.012 4.305 4.320 -0.004 0.000 0.205 73 K C 1.716 178.336 176.600 0.033 0.000 1.050 73 K CA 1.452 57.769 56.287 0.051 0.000 0.938 73 K CB -0.149 32.411 32.500 0.099 0.000 0.718 73 K HN 0.222 nan 8.250 nan 0.000 0.442 74 A N -0.078 122.760 122.820 0.030 0.000 2.239 74 A HA 0.189 4.506 4.320 -0.004 0.000 0.209 74 A C 1.313 178.904 177.584 0.012 0.000 1.171 74 A CA 0.804 52.852 52.037 0.019 0.000 0.768 74 A CB -0.759 18.251 19.000 0.017 0.000 0.790 74 A HN 0.582 nan 8.150 nan 0.000 0.478 75 G N -1.408 107.400 108.800 0.013 0.000 2.137 75 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.237 75 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.237 75 G C 0.094 174.999 174.900 0.008 0.000 1.002 75 G CA 0.084 45.190 45.100 0.009 0.000 0.702 75 G HN 0.769 nan 8.290 nan 0.000 0.515 76 V N 2.623 122.542 119.914 0.009 0.000 2.555 76 V HA 0.356 4.474 4.120 -0.004 0.000 0.286 76 V C -0.665 175.435 176.094 0.009 0.000 1.044 76 V CA -0.939 61.366 62.300 0.008 0.000 1.026 76 V CB 1.066 32.893 31.823 0.007 0.000 0.981 76 V HN 0.314 nan 8.190 nan 0.000 0.480 77 P HA 0.055 nan 4.420 nan 0.000 0.272 77 P C 0.457 177.763 177.300 0.011 0.000 1.230 77 P CA -0.319 62.786 63.100 0.009 0.000 0.788 77 P CB 0.529 32.235 31.700 0.009 0.000 0.949 78 Q N 0.440 120.245 119.800 0.009 0.000 2.364 78 Q HA -0.174 4.164 4.340 -0.004 0.000 0.207 78 Q C 0.785 176.793 176.000 0.013 0.000 0.970 78 Q CA 1.506 57.315 55.803 0.010 0.000 0.888 78 Q CB -0.385 28.358 28.738 0.007 0.000 0.951 78 Q HN 0.362 nan 8.270 nan 0.000 0.469 79 E N 1.517 121.725 120.200 0.012 0.000 2.274 79 E HA 0.085 4.432 4.350 -0.004 0.000 0.194 79 E C 0.598 177.210 176.600 0.019 0.000 0.996 79 E CA 0.805 57.213 56.400 0.014 0.000 0.840 79 E CB -0.002 29.705 29.700 0.012 0.000 0.772 79 E HN 0.529 nan 8.360 nan 0.000 0.491 80 A N 0.609 123.442 122.820 0.021 0.000 2.310 80 A HA 0.462 4.779 4.320 -0.004 0.000 0.260 80 A C 0.600 178.208 177.584 0.041 0.000 1.112 80 A CA 0.101 52.156 52.037 0.029 0.000 0.804 80 A CB 0.203 19.217 19.000 0.024 0.000 1.081 80 A HN 0.191 nan 8.150 nan 0.000 0.499 81 T N -2.996 111.595 114.554 0.062 0.000 2.907 81 T HA 0.825 5.172 4.350 -0.004 0.000 0.290 81 T C -0.532 174.236 174.700 0.114 0.000 1.066 81 T CA -0.119 62.038 62.100 0.094 0.000 1.012 81 T CB 1.756 70.698 68.868 0.124 0.000 1.184 81 T HN 2.102 nan 8.240 nan 0.000 0.522 82 A N 1.172 124.085 122.820 0.156 0.000 2.589 82 A HA 0.793 5.111 4.320 -0.004 0.000 0.296 82 A C -1.669 176.065 177.584 0.250 0.000 1.062 82 A CA -1.067 51.038 52.037 0.113 0.000 0.686 82 A CB 1.364 20.381 19.000 0.028 0.000 1.282 82 A HN 1.198 nan 8.150 nan 0.000 0.404 83 W N 0.780 122.070 121.300 -0.016 0.000 3.066 83 W HA 0.727 5.386 4.660 -0.001 0.000 0.330 83 W C -0.379 176.130 176.519 -0.017 0.000 1.253 83 W CA -0.780 56.555 57.345 -0.017 0.000 1.187 83 W CB 0.951 30.400 29.460 -0.017 0.000 1.434 83 W HN 1.274 nan 8.180 nan 0.000 0.572 84 G N 1.136 110.080 108.800 0.239 0.000 2.454 84 G HA2 0.811 4.768 3.960 -0.004 0.000 0.329 84 G HA3 0.811 4.768 3.960 -0.004 0.000 0.329 84 G C -1.165 173.872 174.900 0.229 0.000 1.177 84 G CA -0.978 44.174 45.100 0.086 0.000 0.951 84 G HN 0.625 nan 8.290 nan 0.000 0.485 85 M N -0.420 119.236 119.600 0.094 0.000 2.683 85 M HA 0.687 5.165 4.480 -0.004 0.000 0.274 85 M C -1.460 174.880 176.300 0.066 0.000 1.272 85 M CA -1.185 54.207 55.300 0.153 0.000 0.833 85 M CB 2.300 35.043 32.600 0.237 0.000 1.708 85 M HN 0.359 nan 8.290 nan 0.000 0.463 86 N N 0.640 119.385 118.700 0.075 0.000 2.594 86 N HA 0.324 5.062 4.740 -0.004 0.000 0.280 86 N C -1.923 173.619 175.510 0.053 0.000 1.156 86 N CA -0.071 53.007 53.050 0.046 0.000 0.831 86 N CB 1.659 40.168 38.487 0.036 0.000 1.379 86 N HN 0.911 nan 8.380 nan 0.000 0.536 87 Q N 5.175 125.004 119.800 0.049 0.000 2.324 87 Q HA 0.354 4.691 4.340 -0.004 0.000 0.373 87 Q C 0.255 176.289 176.000 0.056 0.000 0.909 87 Q CA -0.341 55.499 55.803 0.061 0.000 1.135 87 Q CB 0.025 28.808 28.738 0.075 0.000 1.313 87 Q HN 0.783 nan 8.270 nan 0.000 0.417 88 L N -1.178 120.067 121.223 0.037 0.000 6.519 88 L HA -0.445 3.892 4.340 -0.004 0.000 0.053 88 L C 1.337 178.226 176.870 0.031 0.000 1.992 88 L CA 1.362 56.216 54.840 0.024 0.000 1.661 88 L CB -1.411 40.669 42.059 0.034 0.000 2.744 88 L HN 0.449 nan 8.230 nan 0.000 1.041 89 A N 0.042 122.897 122.820 0.059 0.000 2.121 89 A HA 0.073 4.390 4.320 -0.004 0.000 0.218 89 A C 1.892 179.543 177.584 0.113 0.000 1.154 89 A CA 1.923 54.029 52.037 0.116 0.000 0.679 89 A CB -0.962 18.182 19.000 0.241 0.000 0.795 89 A HN 0.892 nan 8.150 nan 0.000 0.458 90 G N -0.992 107.862 108.800 0.091 0.000 2.534 90 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.217 90 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.217 90 G C 1.606 176.538 174.900 0.054 0.000 1.128 90 G CA 0.983 46.133 45.100 0.084 0.000 0.784 90 G HN 0.462 nan 8.290 nan 0.000 0.542 91 S N 0.831 116.553 115.700 0.037 0.000 2.353 91 S HA -0.115 4.352 4.470 -0.004 0.000 0.222 91 S C 2.576 177.162 174.600 -0.022 0.000 1.035 91 S CA 1.353 59.556 58.200 0.005 0.000 1.025 91 S CB -0.692 62.506 63.200 -0.003 0.000 0.902 91 S HN 0.512 nan 8.310 nan 0.000 0.440 92 G N 1.162 109.956 108.800 -0.010 0.000 2.469 92 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.220 92 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.220 92 G C 1.393 176.274 174.900 -0.032 0.000 1.136 92 G CA 1.129 46.215 45.100 -0.023 0.000 0.759 92 G HN 0.421 nan 8.290 nan 0.000 0.562 93 L N -0.074 121.142 121.223 -0.011 0.000 2.168 93 L HA 0.359 4.697 4.340 -0.004 0.000 0.203 93 L C 2.647 179.477 176.870 -0.067 0.000 1.078 93 L CA 1.305 56.135 54.840 -0.017 0.000 0.780 93 L CB -0.493 41.584 42.059 0.030 0.000 0.939 93 L HN 0.136 nan 8.230 nan 0.000 0.451 94 R N 0.622 121.086 120.500 -0.061 0.000 2.103 94 R HA -0.145 4.193 4.340 -0.004 0.000 0.242 94 R C 2.170 178.351 176.300 -0.198 0.000 1.142 94 R CA 1.845 57.862 56.100 -0.138 0.000 0.960 94 R CB -1.038 29.229 30.300 -0.055 0.000 0.858 94 R HN 0.478 nan 8.270 nan 0.000 0.439 95 A N -0.408 122.318 122.820 -0.157 0.000 1.948 95 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 95 A C 2.352 179.811 177.584 -0.208 0.000 1.177 95 A CA 2.016 53.927 52.037 -0.210 0.000 0.636 95 A CB -0.777 18.091 19.000 -0.220 0.000 0.815 95 A HN 0.214 nan 8.150 nan 0.000 0.449 96 V N -0.476 119.334 119.914 -0.174 0.000 2.358 96 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 96 V C 3.039 179.006 176.094 -0.211 0.000 1.047 96 V CA 1.858 64.066 62.300 -0.153 0.000 1.035 96 V CB -1.205 30.558 31.823 -0.100 0.000 0.658 96 V HN 0.631 nan 8.190 nan 0.000 0.452 97 A N -0.315 122.304 122.820 -0.334 0.000 1.933 97 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 97 A C 2.218 179.505 177.584 -0.495 0.000 1.175 97 A CA 1.696 53.374 52.037 -0.599 0.000 0.628 97 A CB -0.510 17.756 19.000 -1.222 0.000 0.814 97 A HN 0.501 nan 8.150 nan 0.000 0.444 98 L N -0.868 120.141 121.223 -0.357 0.000 2.093 98 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 98 L C 2.800 179.630 176.870 -0.067 0.000 1.085 98 L CA 1.025 55.771 54.840 -0.156 0.000 0.755 98 L CB -0.658 41.386 42.059 -0.025 0.000 0.904 98 L HN 0.491 nan 8.230 nan 0.000 0.435 99 G N -0.594 108.140 108.800 -0.109 0.000 2.422 99 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.218 99 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.218 99 G C 1.608 176.478 174.900 -0.050 0.000 1.140 99 G CA 0.472 45.531 45.100 -0.068 0.000 0.775 99 G HN 0.171 nan 8.290 nan 0.000 0.545 100 M N 0.439 119.989 119.600 -0.084 0.000 2.117 100 M HA -0.076 4.402 4.480 -0.004 0.000 0.262 100 M C 2.460 178.748 176.300 -0.019 0.000 1.065 100 M CA 1.577 56.845 55.300 -0.052 0.000 1.114 100 M CB -0.612 31.946 32.600 -0.070 0.000 1.361 100 M HN 0.316 nan 8.290 nan 0.000 0.408 101 Q N -0.193 119.591 119.800 -0.027 0.000 2.170 101 Q HA -0.202 4.136 4.340 -0.004 0.000 0.203 101 Q C 2.024 178.043 176.000 0.032 0.000 0.976 101 Q CA 1.352 57.165 55.803 0.017 0.000 0.858 101 Q CB -0.130 28.620 28.738 0.020 0.000 0.907 101 Q HN 0.559 nan 8.270 nan 0.000 0.433 102 Q N 0.490 120.312 119.800 0.036 0.000 2.061 102 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 102 Q C 2.105 178.125 176.000 0.033 0.000 0.984 102 Q CA 1.436 57.268 55.803 0.048 0.000 0.846 102 Q CB -0.345 28.434 28.738 0.068 0.000 0.902 102 Q HN 0.479 nan 8.270 nan 0.000 0.421 103 I N 0.521 121.105 120.570 0.024 0.000 2.353 103 I HA -0.179 3.988 4.170 -0.004 0.000 0.248 103 I C 2.347 178.476 176.117 0.021 0.000 1.119 103 I CA 0.907 62.219 61.300 0.019 0.000 1.417 103 I CB -0.453 37.554 38.000 0.012 0.000 1.078 103 I HN 0.049 nan 8.210 nan 0.000 0.421 104 A N 0.830 123.665 122.820 0.024 0.000 1.933 104 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 104 A C 2.347 179.948 177.584 0.030 0.000 1.175 104 A CA 2.345 54.400 52.037 0.030 0.000 0.628 104 A CB -1.169 17.855 19.000 0.041 0.000 0.814 104 A HN 0.514 nan 8.150 nan 0.000 0.444 105 T N -4.274 110.299 114.554 0.031 0.000 3.129 105 T HA 0.400 4.748 4.350 -0.004 0.000 0.251 105 T C 1.257 175.970 174.700 0.022 0.000 1.117 105 T CA 1.025 63.141 62.100 0.027 0.000 1.034 105 T CB -0.057 68.828 68.868 0.029 0.000 0.968 105 T HN 1.743 nan 8.240 nan 0.000 0.526 106 G N 1.418 110.231 108.800 0.021 0.000 2.137 106 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.237 106 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.237 106 G C 0.351 175.262 174.900 0.018 0.000 1.002 106 G CA 0.231 45.342 45.100 0.018 0.000 0.702 106 G HN 0.554 nan 8.290 nan 0.000 0.515 107 D N -0.118 120.295 120.400 0.021 0.000 2.389 107 D HA 0.462 5.099 4.640 -0.004 0.000 0.206 107 D C 1.264 177.580 176.300 0.028 0.000 1.055 107 D CA 1.182 55.196 54.000 0.022 0.000 0.856 107 D CB 0.758 41.572 40.800 0.023 0.000 0.957 107 D HN 0.915 nan 8.370 nan 0.000 0.509 108 A N -0.617 122.220 122.820 0.029 0.000 2.594 108 A HA 0.576 4.894 4.320 -0.004 0.000 0.291 108 A C 0.305 177.901 177.584 0.021 0.000 1.105 108 A CA -0.386 51.668 52.037 0.029 0.000 0.694 108 A CB 1.775 20.799 19.000 0.040 0.000 1.291 108 A HN -0.130 nan 8.150 nan 0.000 0.410 109 S N -0.543 115.168 115.700 0.017 0.000 2.599 109 S HA 0.410 4.878 4.470 -0.004 0.000 0.236 109 S C 0.178 174.783 174.600 0.009 0.000 1.077 109 S CA 0.479 58.687 58.200 0.013 0.000 0.906 109 S CB 0.038 63.245 63.200 0.012 0.000 0.804 109 S HN 0.528 nan 8.310 nan 0.000 0.497 110 I N 2.516 123.092 120.570 0.009 0.000 2.478 110 I HA 0.413 4.580 4.170 -0.004 0.000 0.287 110 I C -1.578 174.539 176.117 0.001 0.000 1.042 110 I CA -0.444 60.858 61.300 0.004 0.000 1.067 110 I CB 2.003 40.006 38.000 0.004 0.000 1.233 110 I HN 0.046 nan 8.210 nan 0.000 0.431 111 I N 6.859 127.424 120.570 -0.009 0.000 2.499 111 I HA 0.350 4.518 4.170 -0.004 0.000 0.288 111 I C -0.193 175.902 176.117 -0.037 0.000 1.048 111 I CA -0.799 60.487 61.300 -0.022 0.000 1.062 111 I CB 2.132 40.116 38.000 -0.027 0.000 1.238 111 I HN 0.101 nan 8.210 nan 0.000 0.426 112 V N 5.398 125.284 119.914 -0.047 0.000 2.406 112 V HA 0.735 4.853 4.120 -0.004 0.000 0.272 112 V C 0.424 176.461 176.094 -0.096 0.000 1.043 112 V CA -0.371 61.896 62.300 -0.055 0.000 0.915 112 V CB 1.219 33.016 31.823 -0.042 0.000 0.988 112 V HN 0.883 nan 8.190 nan 0.000 0.466 113 A N 3.793 126.555 122.820 -0.097 0.000 2.422 113 A HA 1.017 5.334 4.320 -0.004 0.000 0.302 113 A C 0.118 177.637 177.584 -0.108 0.000 1.041 113 A CA 0.177 52.131 52.037 -0.138 0.000 0.708 113 A CB 2.050 20.960 19.000 -0.151 0.000 1.257 113 A HN 1.219 nan 8.150 nan 0.000 0.414 114 G N -0.074 108.651 108.800 -0.124 0.000 2.512 114 G HA2 0.695 4.652 3.960 -0.004 0.000 0.186 114 G HA3 0.695 4.652 3.960 -0.004 0.000 0.186 114 G C -0.236 174.607 174.900 -0.095 0.000 1.189 114 G CA 0.398 45.445 45.100 -0.088 0.000 0.994 114 G HN 1.765 nan 8.290 nan 0.000 0.506 115 G N -0.581 108.179 108.800 -0.066 0.000 2.672 115 G HA2 0.780 4.737 3.960 -0.004 0.000 0.292 115 G HA3 0.780 4.737 3.960 -0.004 0.000 0.292 115 G C -0.640 174.227 174.900 -0.055 0.000 1.375 115 G CA -0.190 44.873 45.100 -0.061 0.000 0.890 115 G HN 1.340 nan 8.290 nan 0.000 0.476 116 M N -0.466 119.100 119.600 -0.055 0.000 2.520 116 M HA 0.911 5.389 4.480 -0.004 0.000 0.283 116 M C -1.731 174.537 176.300 -0.054 0.000 1.237 116 M CA -0.983 54.280 55.300 -0.062 0.000 0.885 116 M CB 2.847 35.406 32.600 -0.069 0.000 1.727 116 M HN 0.436 nan 8.290 nan 0.000 0.468 117 E N 0.713 120.877 120.200 -0.061 0.000 2.347 117 E HA 0.451 4.798 4.350 -0.004 0.000 0.285 117 E C -1.923 174.652 176.600 -0.042 0.000 0.925 117 E CA -0.167 56.206 56.400 -0.045 0.000 0.779 117 E CB 2.443 32.118 29.700 -0.043 0.000 1.233 117 E HN 0.719 nan 8.360 nan 0.000 0.414 118 S N 5.342 121.027 115.700 -0.025 0.000 2.426 118 S HA 0.269 4.737 4.470 -0.004 0.000 0.236 118 S C 0.811 175.436 174.600 0.041 0.000 1.368 118 S CA -0.384 57.815 58.200 -0.002 0.000 1.154 118 S CB 0.050 63.234 63.200 -0.026 0.000 1.037 118 S HN 0.714 nan 8.310 nan 0.000 0.481 119 M N 1.890 121.538 119.600 0.079 0.000 2.213 119 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 119 M C 2.291 178.764 176.300 0.288 0.000 1.062 119 M CA 1.273 56.664 55.300 0.151 0.000 1.105 119 M CB -0.502 32.175 32.600 0.129 0.000 1.385 119 M HN 0.572 nan 8.290 nan 0.000 0.417 120 S N 0.322 116.143 115.700 0.201 0.000 2.374 120 S HA -0.085 4.382 4.470 -0.004 0.000 0.227 120 S C 1.722 176.317 174.600 -0.007 0.000 1.037 120 S CA 1.203 59.381 58.200 -0.037 0.000 1.024 120 S CB -0.133 62.987 63.200 -0.134 0.000 0.861 120 S HN 0.430 nan 8.310 nan 0.000 0.456 121 M N 0.819 120.433 119.600 0.024 0.000 2.561 121 M HA 0.294 4.772 4.480 -0.004 0.000 0.238 121 M C 0.696 177.024 176.300 0.046 0.000 1.131 121 M CA -0.170 55.144 55.300 0.023 0.000 1.046 121 M CB -1.308 31.299 32.600 0.012 0.000 1.532 121 M HN 0.154 nan 8.290 nan 0.000 0.497 122 A N 3.511 126.369 122.820 0.064 0.000 2.524 122 A HA 0.339 4.657 4.320 -0.004 0.000 0.250 122 A C -1.952 175.671 177.584 0.065 0.000 1.078 122 A CA -0.652 51.418 52.037 0.054 0.000 0.761 122 A CB -0.689 18.340 19.000 0.048 0.000 1.012 122 A HN 0.166 nan 8.150 nan 0.000 0.500 123 P HA 0.406 nan 4.420 nan 0.000 0.284 123 P C -0.789 176.550 177.300 0.065 0.000 1.292 123 P CA -0.401 62.760 63.100 0.102 0.000 0.800 123 P CB 0.670 32.422 31.700 0.087 0.000 1.188 124 H N -1.400 117.701 119.070 0.052 0.000 2.482 124 H HA 0.496 5.049 4.556 -0.004 0.000 0.344 124 H C 0.236 175.602 175.328 0.063 0.000 1.151 124 H CA 0.128 56.211 56.048 0.058 0.000 1.300 124 H CB 0.500 30.294 29.762 0.054 0.000 1.494 124 H HN 0.641 nan 8.280 nan 0.000 0.542 125 C N 0.739 120.133 119.300 0.157 0.000 3.241 125 C HA 0.986 5.444 4.460 -0.004 0.000 0.312 125 C C -0.961 174.124 174.990 0.158 0.000 1.350 125 C CA -0.584 58.514 59.018 0.134 0.000 1.415 125 C CB 0.770 28.561 27.740 0.084 0.000 1.770 125 C HN 1.017 nan 8.230 nan 0.000 0.466 126 A N 0.408 123.320 122.820 0.153 0.000 2.574 126 A HA 0.685 5.003 4.320 -0.004 0.000 0.297 126 A C -1.256 176.387 177.584 0.100 0.000 1.062 126 A CA -0.244 51.889 52.037 0.161 0.000 0.686 126 A CB 0.845 20.004 19.000 0.265 0.000 1.285 126 A HN 1.304 nan 8.150 nan 0.000 0.403 127 H N 2.817 121.879 119.070 -0.014 0.000 2.782 127 H HA 0.480 5.034 4.556 -0.002 0.000 0.285 127 H C -0.633 174.625 175.328 -0.116 0.000 1.093 127 H CA 0.102 56.121 56.048 -0.048 0.000 1.410 127 H CB 0.585 30.325 29.762 -0.036 0.000 1.439 127 H HN 0.530 nan 8.280 nan 0.000 0.469 128 L N 4.925 125.864 121.223 -0.475 0.000 3.016 128 L HA 0.222 4.559 4.340 -0.004 0.000 0.267 128 L C 2.285 178.894 176.870 -0.435 0.000 1.182 128 L CA -0.156 54.415 54.840 -0.448 0.000 0.997 128 L CB 0.270 42.137 42.059 -0.319 0.000 1.354 128 L HN 0.521 nan 8.230 nan 0.000 0.569 129 R N 0.690 120.823 120.500 -0.611 0.000 2.081 129 R HA -0.080 4.258 4.340 -0.004 0.000 0.235 129 R C 2.232 178.392 176.300 -0.233 0.000 1.131 129 R CA 1.601 57.498 56.100 -0.337 0.000 0.960 129 R CB -0.359 29.803 30.300 -0.229 0.000 0.856 129 R HN 0.414 nan 8.270 nan 0.000 0.436 130 G N -0.014 108.629 108.800 -0.262 0.000 2.448 130 G HA2 0.117 4.075 3.960 -0.004 0.000 0.218 130 G HA3 0.117 4.075 3.960 -0.004 0.000 0.218 130 G C 0.411 175.236 174.900 -0.124 0.000 1.135 130 G CA 0.531 45.558 45.100 -0.123 0.000 0.784 130 G HN 0.594 nan 8.290 nan 0.000 0.543 131 G N -1.308 107.382 108.800 -0.183 0.000 3.172 131 G HA2 0.025 3.982 3.960 -0.004 0.000 0.686 131 G HA3 0.025 3.982 3.960 -0.004 0.000 0.686 131 G C -0.485 174.331 174.900 -0.140 0.000 1.009 131 G CA -0.472 44.532 45.100 -0.160 0.000 0.787 131 G HN 0.780 nan 8.290 nan 0.000 0.559 132 V N 4.882 124.692 119.914 -0.174 0.000 2.370 132 V HA 0.146 4.263 4.120 -0.004 0.000 0.257 132 V C 1.770 177.841 176.094 -0.037 0.000 1.064 132 V CA -0.049 62.181 62.300 -0.116 0.000 0.975 132 V CB 1.114 32.841 31.823 -0.160 0.000 1.067 132 V HN 0.779 nan 8.190 nan 0.000 0.485 133 K N 3.557 123.945 120.400 -0.021 0.000 2.063 133 K HA 0.010 4.328 4.320 -0.004 0.000 0.208 133 K C 0.482 177.091 176.600 0.015 0.000 1.048 133 K CA 1.430 57.714 56.287 -0.004 0.000 0.928 133 K CB 0.074 32.573 32.500 -0.002 0.000 0.713 133 K HN 0.685 nan 8.250 nan 0.000 0.442 134 M N -1.870 117.748 119.600 0.030 0.000 2.415 134 M HA 0.341 4.819 4.480 -0.004 0.000 0.292 134 M C -1.333 175.004 176.300 0.061 0.000 1.107 134 M CA 0.302 55.628 55.300 0.042 0.000 0.927 134 M CB 1.942 34.559 32.600 0.029 0.000 1.808 134 M HN 0.355 nan 8.290 nan 0.000 0.509 135 G N 2.619 111.460 108.800 0.069 0.000 2.655 135 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.680 135 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.680 135 G C -1.776 173.193 174.900 0.114 0.000 1.302 135 G CA -0.538 44.607 45.100 0.074 0.000 0.872 135 G HN 0.784 nan 8.290 nan 0.000 0.540 136 D N -0.043 120.405 120.400 0.080 0.000 2.341 136 D HA 0.628 5.266 4.640 -0.004 0.000 0.245 136 D C 0.423 176.806 176.300 0.138 0.000 1.106 136 D CA 0.720 54.749 54.000 0.048 0.000 0.905 136 D CB 0.956 41.747 40.800 -0.016 0.000 1.202 136 D HN 0.657 nan 8.370 nan 0.000 0.426 137 F N -1.833 118.128 119.950 0.018 0.000 2.588 137 F HA 0.528 5.052 4.527 -0.004 0.000 0.314 137 F C -0.240 175.579 175.800 0.032 0.000 1.069 137 F CA -1.288 56.726 58.000 0.024 0.000 0.931 137 F CB 1.284 40.298 39.000 0.022 0.000 1.260 137 F HN -0.150 nan 8.300 nan 0.000 0.465 138 K N 2.981 123.486 120.400 0.175 0.000 2.249 138 K HA 0.346 4.663 4.320 -0.004 0.000 0.280 138 K C -0.548 176.159 176.600 0.179 0.000 1.033 138 K CA -0.632 55.709 56.287 0.090 0.000 0.946 138 K CB 0.951 33.517 32.500 0.109 0.000 1.005 138 K HN 0.580 nan 8.250 nan 0.000 0.469 139 M N 4.061 123.715 119.600 0.090 0.000 2.144 139 M HA 0.293 4.771 4.480 -0.004 0.000 0.356 139 M C -0.257 176.171 176.300 0.213 0.000 1.217 139 M CA -0.612 54.796 55.300 0.180 0.000 1.087 139 M CB 0.833 33.512 32.600 0.132 0.000 1.609 139 M HN 0.344 nan 8.290 nan 0.000 0.467 140 I N 2.768 123.444 120.570 0.176 0.000 2.336 140 I HA 0.156 4.323 4.170 -0.004 0.000 0.292 140 I C 0.235 176.306 176.117 -0.077 0.000 0.991 140 I CA -0.627 60.721 61.300 0.080 0.000 1.227 140 I CB 1.174 39.209 38.000 0.058 0.000 1.366 140 I HN 0.509 nan 8.210 nan 0.000 0.466 141 D N 5.051 125.316 120.400 -0.226 0.000 2.344 141 D HA -0.002 4.635 4.640 -0.004 0.000 0.253 141 D C 1.425 177.583 176.300 -0.237 0.000 1.255 141 D CA 0.036 53.700 54.000 -0.560 0.000 0.894 141 D CB 1.077 41.639 40.800 -0.397 0.000 1.067 141 D HN 0.703 nan 8.370 nan 0.000 0.492 142 T N 1.274 115.713 114.554 -0.192 0.000 2.929 142 T HA -0.201 4.147 4.350 -0.004 0.000 0.271 142 T C 1.912 176.571 174.700 -0.069 0.000 1.085 142 T CA 0.701 62.750 62.100 -0.086 0.000 1.125 142 T CB -0.165 68.675 68.868 -0.045 0.000 0.874 142 T HN 0.489 nan 8.240 nan 0.000 0.494 143 M N 0.308 119.864 119.600 -0.072 0.000 2.132 143 M HA 0.005 4.483 4.480 -0.004 0.000 0.263 143 M C 1.763 178.027 176.300 -0.060 0.000 1.065 143 M CA 1.615 56.887 55.300 -0.047 0.000 1.122 143 M CB -0.146 32.447 32.600 -0.013 0.000 1.365 143 M HN 0.168 nan 8.290 nan 0.000 0.411 144 I N 0.474 121.013 120.570 -0.051 0.000 2.233 144 I HA -0.201 3.967 4.170 -0.004 0.000 0.243 144 I C 2.351 178.440 176.117 -0.046 0.000 1.093 144 I CA 1.314 62.599 61.300 -0.026 0.000 1.380 144 I CB -1.514 36.501 38.000 0.025 0.000 1.067 144 I HN 0.295 nan 8.210 nan 0.000 0.413 145 K N 1.477 121.849 120.400 -0.047 0.000 2.001 145 K HA -0.155 4.163 4.320 -0.004 0.000 0.208 145 K C 1.483 178.044 176.600 -0.066 0.000 1.048 145 K CA 1.750 58.007 56.287 -0.049 0.000 0.932 145 K CB -0.142 32.333 32.500 -0.042 0.000 0.715 145 K HN 0.178 nan 8.250 nan 0.000 0.437 146 D N -1.751 118.611 120.400 -0.063 0.000 2.366 146 D HA 0.116 4.753 4.640 -0.004 0.000 0.205 146 D C 1.443 177.703 176.300 -0.066 0.000 1.022 146 D CA 0.931 54.894 54.000 -0.062 0.000 0.868 146 D CB 0.594 41.366 40.800 -0.047 0.000 0.953 146 D HN 0.409 nan 8.370 nan 0.000 0.514 147 G N -0.091 108.664 108.800 -0.076 0.000 2.641 147 G HA2 0.093 4.051 3.960 -0.004 0.000 0.207 147 G HA3 0.093 4.051 3.960 -0.004 0.000 0.207 147 G C 1.382 176.213 174.900 -0.116 0.000 1.137 147 G CA -0.049 44.997 45.100 -0.090 0.000 0.824 147 G HN 0.176 nan 8.290 nan 0.000 0.547 148 L N 0.659 121.790 121.223 -0.154 0.000 2.701 148 L HA 0.272 4.610 4.340 -0.004 0.000 0.238 148 L C 0.318 176.995 176.870 -0.322 0.000 1.106 148 L CA 0.191 54.853 54.840 -0.297 0.000 0.898 148 L CB 0.705 42.520 42.059 -0.407 0.000 1.188 148 L HN -0.056 nan 8.230 nan 0.000 0.508 149 T N 0.102 114.560 114.554 -0.160 0.000 2.799 149 T HA 0.170 4.518 4.350 -0.004 0.000 0.286 149 T C -0.515 174.135 174.700 -0.083 0.000 0.973 149 T CA -0.322 61.727 62.100 -0.084 0.000 1.035 149 T CB 1.951 70.792 68.868 -0.045 0.000 0.932 149 T HN -0.027 nan 8.240 nan 0.000 0.469 150 D N 1.448 121.821 120.400 -0.044 0.000 2.389 150 D HA 0.394 5.032 4.640 -0.004 0.000 0.247 150 D C 0.912 177.071 176.300 -0.234 0.000 1.128 150 D CA -0.303 53.650 54.000 -0.079 0.000 0.884 150 D CB 0.796 41.609 40.800 0.022 0.000 1.194 150 D HN 0.512 nan 8.370 nan 0.000 0.441 151 A N 3.006 125.550 122.820 -0.459 0.000 2.123 151 A HA 0.030 4.348 4.320 -0.004 0.000 0.214 151 A C 1.288 178.421 177.584 -0.750 0.000 1.152 151 A CA 0.508 52.158 52.037 -0.644 0.000 0.728 151 A CB -0.387 18.114 19.000 -0.832 0.000 0.814 151 A HN 0.615 nan 8.150 nan 0.000 0.464 152 F N -2.719 117.093 119.950 -0.229 0.000 2.317 152 F HA 0.156 4.679 4.527 -0.007 0.000 0.290 152 F C 1.686 177.088 175.800 -0.663 0.000 1.075 152 F CA 0.695 58.434 58.000 -0.436 0.000 1.380 152 F CB -0.375 38.340 39.000 -0.474 0.000 1.093 152 F HN 0.213 nan 8.300 nan 0.000 0.524 153 Y N -0.643 119.530 120.300 -0.212 0.000 2.442 153 Y HA 0.417 4.965 4.550 -0.002 0.000 0.250 153 Y C 1.951 177.541 175.900 -0.517 0.000 1.113 153 Y CA 0.050 57.874 58.100 -0.461 0.000 1.273 153 Y CB 0.215 38.136 38.460 -0.897 0.000 1.138 153 Y HN 0.131 nan 8.280 nan 0.000 0.522 154 G N 0.002 108.629 108.800 -0.289 0.000 2.159 154 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.256 154 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.256 154 G C -0.160 174.734 174.900 -0.010 0.000 0.977 154 G CA 0.417 45.438 45.100 -0.132 0.000 0.652 154 G HN 0.395 nan 8.290 nan 0.000 0.531 155 Y N -0.536 119.830 120.300 0.110 0.000 2.488 155 Y HA 0.810 5.358 4.550 -0.003 0.000 0.325 155 Y C 0.633 176.594 175.900 0.102 0.000 1.204 155 Y CA -2.824 55.344 58.100 0.113 0.000 1.229 155 Y CB 0.351 38.871 38.460 0.099 0.000 1.274 155 Y HN 0.266 nan 8.280 nan 0.000 0.493 156 H N 2.461 121.704 119.070 0.288 0.000 2.836 156 H HA 0.049 4.603 4.556 -0.003 0.000 0.368 156 H C 1.082 176.429 175.328 0.032 0.000 1.164 156 H CA 0.289 56.433 56.048 0.160 0.000 1.425 156 H CB 1.027 30.927 29.762 0.229 0.000 1.414 156 H HN 0.823 nan 8.280 nan 0.000 0.614 157 M N 2.849 122.416 119.600 -0.054 0.000 2.202 157 M HA -0.119 4.359 4.480 -0.004 0.000 0.262 157 M C 2.357 178.425 176.300 -0.387 0.000 1.063 157 M CA 1.381 56.670 55.300 -0.018 0.000 1.097 157 M CB -1.504 31.185 32.600 0.148 0.000 1.382 157 M HN 0.792 nan 8.290 nan 0.000 0.413 158 G N -0.177 108.300 108.800 -0.538 0.000 2.475 158 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 158 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 158 G C 1.546 175.800 174.900 -1.077 0.000 1.125 158 G CA 1.588 45.719 45.100 -1.615 0.000 0.755 158 G HN 0.416 nan 8.290 nan 0.000 0.565 159 T N 0.788 114.924 114.554 -0.697 0.000 2.821 159 T HA -0.142 4.206 4.350 -0.004 0.000 0.267 159 T C 2.799 177.143 174.700 -0.593 0.000 1.046 159 T CA 2.071 63.822 62.100 -0.582 0.000 1.139 159 T CB -0.483 67.937 68.868 -0.746 0.000 0.871 159 T HN 0.608 nan 8.240 nan 0.000 0.454 160 T N 0.647 114.914 114.554 -0.477 0.000 2.867 160 T HA 0.105 4.452 4.350 -0.004 0.000 0.268 160 T C 2.219 176.705 174.700 -0.357 0.000 1.057 160 T CA 1.042 62.962 62.100 -0.299 0.000 1.136 160 T CB -0.426 68.383 68.868 -0.098 0.000 0.874 160 T HN 0.296 nan 8.240 nan 0.000 0.466 161 A N 1.808 124.264 122.820 -0.605 0.000 1.930 161 A HA -0.056 4.262 4.320 -0.004 0.000 0.217 161 A C 2.456 179.835 177.584 -0.342 0.000 1.175 161 A CA 1.365 53.047 52.037 -0.591 0.000 0.627 161 A CB -0.514 17.819 19.000 -1.113 0.000 0.815 161 A HN 0.504 nan 8.150 nan 0.000 0.443 162 E N 0.548 120.547 120.200 -0.335 0.000 2.110 162 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 162 E C 1.660 178.169 176.600 -0.153 0.000 0.988 162 E CA 1.056 57.336 56.400 -0.200 0.000 0.804 162 E CB -0.427 29.159 29.700 -0.190 0.000 0.745 162 E HN 0.584 nan 8.360 nan 0.000 0.458 163 N N 0.697 119.283 118.700 -0.190 0.000 2.069 163 N HA -0.127 4.611 4.740 -0.004 0.000 0.191 163 N C 2.075 177.567 175.510 -0.029 0.000 1.031 163 N CA 0.917 53.895 53.050 -0.121 0.000 0.852 163 N CB -0.518 37.885 38.487 -0.141 0.000 1.018 163 N HN 0.017 nan 8.380 nan 0.000 0.423 164 V N 1.633 121.528 119.914 -0.032 0.000 2.358 164 V HA -0.172 3.946 4.120 -0.004 0.000 0.246 164 V C 2.449 178.617 176.094 0.123 0.000 1.047 164 V CA 1.663 64.004 62.300 0.069 0.000 1.035 164 V CB -1.008 30.771 31.823 -0.074 0.000 0.658 164 V HN 0.291 nan 8.190 nan 0.000 0.452 165 A N 0.161 122.988 122.820 0.012 0.000 1.859 165 A HA -0.297 4.020 4.320 -0.004 0.000 0.217 165 A C 2.280 179.905 177.584 0.068 0.000 1.198 165 A CA 2.380 54.434 52.037 0.029 0.000 0.629 165 A CB -0.533 18.457 19.000 -0.018 0.000 0.830 165 A HN 0.551 nan 8.150 nan 0.000 0.446 166 K N -0.931 119.487 120.400 0.030 0.000 2.009 166 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 166 K C 2.466 179.085 176.600 0.032 0.000 1.049 166 K CA 1.748 58.047 56.287 0.019 0.000 0.929 166 K CB -0.264 32.227 32.500 -0.014 0.000 0.714 166 K HN 0.653 nan 8.250 nan 0.000 0.440 167 Q N -0.350 119.483 119.800 0.053 0.000 2.112 167 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 167 Q C 1.034 176.987 176.000 -0.079 0.000 0.987 167 Q CA 1.751 57.552 55.803 -0.003 0.000 0.858 167 Q CB -0.007 28.769 28.738 0.062 0.000 0.905 167 Q HN 0.413 nan 8.270 nan 0.000 0.420 168 W N 0.684 121.955 121.300 -0.047 0.000 3.316 168 W HA 0.234 4.891 4.660 -0.005 0.000 0.327 168 W C -0.180 176.318 176.519 -0.034 0.000 1.232 168 W CA -0.147 57.174 57.345 -0.041 0.000 1.805 168 W CB 0.335 29.767 29.460 -0.046 0.000 1.090 168 W HN 0.163 nan 8.180 nan 0.000 0.654 169 Q N 0.486 120.358 119.800 0.120 0.000 2.439 169 Q HA -0.214 4.123 4.340 -0.004 0.000 0.325 169 Q C -0.564 175.485 176.000 0.082 0.000 1.372 169 Q CA 0.494 56.338 55.803 0.068 0.000 0.909 169 Q CB -2.006 26.749 28.738 0.029 0.000 1.167 169 Q HN 0.335 nan 8.270 nan 0.000 0.418 170 L N 1.232 122.507 121.223 0.086 0.000 2.265 170 L HA 0.311 4.648 4.340 -0.004 0.000 0.289 170 L C 0.945 177.839 176.870 0.040 0.000 1.033 170 L CA -0.435 54.442 54.840 0.062 0.000 0.814 170 L CB 1.366 43.450 42.059 0.042 0.000 1.203 170 L HN 0.250 nan 8.230 nan 0.000 0.423 171 S N 2.245 117.969 115.700 0.040 0.000 2.585 171 S HA 0.156 4.623 4.470 -0.004 0.000 0.273 171 S C 1.062 175.685 174.600 0.038 0.000 1.339 171 S CA -0.627 57.594 58.200 0.036 0.000 1.028 171 S CB 1.586 64.807 63.200 0.036 0.000 0.906 171 S HN 0.699 nan 8.310 nan 0.000 0.528 172 R N 1.525 122.047 120.500 0.036 0.000 2.112 172 R HA -0.167 4.170 4.340 -0.004 0.000 0.242 172 R C 1.281 177.611 176.300 0.050 0.000 1.137 172 R CA 2.566 58.692 56.100 0.043 0.000 0.944 172 R CB -1.301 29.021 30.300 0.037 0.000 0.857 172 R HN 0.823 nan 8.270 nan 0.000 0.435 173 D N -0.030 120.397 120.400 0.045 0.000 2.123 173 D HA -0.199 4.438 4.640 -0.004 0.000 0.196 173 D C 1.737 178.074 176.300 0.061 0.000 0.992 173 D CA 1.727 55.755 54.000 0.048 0.000 0.833 173 D CB -0.319 40.505 40.800 0.039 0.000 0.954 173 D HN 0.617 nan 8.370 nan 0.000 0.455 174 E N 0.431 120.668 120.200 0.062 0.000 2.106 174 E HA -0.187 4.160 4.350 -0.004 0.000 0.192 174 E C 1.898 178.559 176.600 0.103 0.000 0.984 174 E CA 0.791 57.237 56.400 0.077 0.000 0.806 174 E CB 0.078 29.816 29.700 0.063 0.000 0.750 174 E HN 0.282 nan 8.360 nan 0.000 0.458 175 Q N 0.208 120.057 119.800 0.081 0.000 2.119 175 Q HA -0.153 4.184 4.340 -0.004 0.000 0.201 175 Q C 1.753 177.848 176.000 0.158 0.000 0.972 175 Q CA 1.526 57.388 55.803 0.098 0.000 0.847 175 Q CB 0.078 28.854 28.738 0.064 0.000 0.903 175 Q HN 0.301 nan 8.270 nan 0.000 0.433 176 D N 0.400 120.870 120.400 0.117 0.000 2.144 176 D HA -0.123 4.514 4.640 -0.004 0.000 0.199 176 D C 1.736 178.099 176.300 0.105 0.000 0.984 176 D CA 1.294 55.356 54.000 0.104 0.000 0.834 176 D CB -0.199 40.642 40.800 0.070 0.000 0.955 176 D HN 0.267 nan 8.370 nan 0.000 0.465 177 A N 0.343 123.228 122.820 0.109 0.000 1.877 177 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 177 A C 2.136 179.784 177.584 0.106 0.000 1.186 177 A CA 1.032 53.123 52.037 0.090 0.000 0.620 177 A CB -1.100 17.953 19.000 0.088 0.000 0.822 177 A HN 0.261 nan 8.150 nan 0.000 0.443 178 F N 0.980 120.944 119.950 0.024 0.000 2.126 178 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 178 F C 2.494 178.306 175.800 0.019 0.000 1.096 178 F CA 1.326 59.340 58.000 0.024 0.000 1.255 178 F CB -0.306 38.712 39.000 0.030 0.000 0.997 178 F HN 0.262 nan 8.300 nan 0.000 0.479 179 A N -0.245 122.704 122.820 0.216 0.000 1.855 179 A HA -0.124 4.193 4.320 -0.004 0.000 0.215 179 A C 2.287 179.863 177.584 -0.014 0.000 1.191 179 A CA 1.918 54.027 52.037 0.119 0.000 0.613 179 A CB -1.391 17.694 19.000 0.141 0.000 0.829 179 A HN 0.234 nan 8.150 nan 0.000 0.442 180 V N 0.035 119.946 119.914 -0.005 0.000 2.392 180 V HA -0.283 3.835 4.120 -0.004 0.000 0.249 180 V C 3.022 179.069 176.094 -0.078 0.000 1.059 180 V CA 2.036 64.316 62.300 -0.034 0.000 1.051 180 V CB -1.244 30.571 31.823 -0.013 0.000 0.658 180 V HN 0.629 nan 8.190 nan 0.000 0.455 181 A N -0.835 121.915 122.820 -0.116 0.000 1.898 181 A HA -0.217 4.101 4.320 -0.004 0.000 0.216 181 A C 2.551 180.008 177.584 -0.211 0.000 1.181 181 A CA 2.035 53.975 52.037 -0.163 0.000 0.620 181 A CB -0.822 18.060 19.000 -0.197 0.000 0.819 181 A HN 0.476 nan 8.150 nan 0.000 0.442 182 S N -0.889 114.633 115.700 -0.296 0.000 2.374 182 S HA -0.239 4.228 4.470 -0.004 0.000 0.227 182 S C 2.211 176.733 174.600 -0.130 0.000 1.037 182 S CA 1.788 59.843 58.200 -0.241 0.000 1.024 182 S CB -0.388 62.676 63.200 -0.227 0.000 0.861 182 S HN 0.595 nan 8.310 nan 0.000 0.456 183 Q N 0.848 120.580 119.800 -0.113 0.000 2.079 183 Q HA -0.055 4.283 4.340 -0.004 0.000 0.200 183 Q C 2.012 177.948 176.000 -0.106 0.000 0.974 183 Q CA 1.568 57.309 55.803 -0.103 0.000 0.840 183 Q CB -0.795 27.884 28.738 -0.099 0.000 0.898 183 Q HN 0.718 nan 8.270 nan 0.000 0.430 184 N N 0.520 119.160 118.700 -0.101 0.000 2.106 184 N HA -0.124 4.613 4.740 -0.004 0.000 0.188 184 N C 1.755 177.210 175.510 -0.092 0.000 1.029 184 N CA 0.851 53.844 53.050 -0.094 0.000 0.848 184 N CB 0.018 38.458 38.487 -0.079 0.000 1.007 184 N HN 0.162 nan 8.380 nan 0.000 0.423 185 K N 0.734 121.080 120.400 -0.091 0.000 2.097 185 K HA -0.055 4.263 4.320 -0.004 0.000 0.206 185 K C 2.119 178.686 176.600 -0.054 0.000 1.049 185 K CA 1.175 57.414 56.287 -0.081 0.000 0.933 185 K CB -0.090 32.357 32.500 -0.088 0.000 0.717 185 K HN 0.168 nan 8.250 nan 0.000 0.442 186 A N 1.387 124.199 122.820 -0.014 0.000 1.929 186 A HA -0.178 4.139 4.320 -0.004 0.000 0.216 186 A C 2.051 179.672 177.584 0.062 0.000 1.176 186 A CA 1.259 53.360 52.037 0.107 0.000 0.628 186 A CB -0.316 18.749 19.000 0.109 0.000 0.816 186 A HN 0.340 nan 8.150 nan 0.000 0.444 187 E N -0.018 120.133 120.200 -0.082 0.000 2.077 187 E HA -0.141 4.206 4.350 -0.004 0.000 0.193 187 E C 2.160 178.685 176.600 -0.125 0.000 0.989 187 E CA 0.991 57.274 56.400 -0.196 0.000 0.800 187 E CB -0.211 29.300 29.700 -0.315 0.000 0.746 187 E HN 0.539 nan 8.360 nan 0.000 0.452 188 A N 1.260 124.017 122.820 -0.104 0.000 1.877 188 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 188 A C 2.403 179.913 177.584 -0.123 0.000 1.186 188 A CA 1.810 53.789 52.037 -0.095 0.000 0.620 188 A CB -0.785 18.162 19.000 -0.088 0.000 0.822 188 A HN 0.400 nan 8.150 nan 0.000 0.443 189 A N -0.702 122.012 122.820 -0.175 0.000 1.908 189 A HA -0.255 4.063 4.320 -0.004 0.000 0.218 189 A C 2.229 179.590 177.584 -0.372 0.000 1.181 189 A CA 2.001 53.821 52.037 -0.361 0.000 0.627 189 A CB -0.630 18.016 19.000 -0.590 0.000 0.818 189 A HN 0.695 nan 8.150 nan 0.000 0.445 190 Q N -0.382 119.337 119.800 -0.134 0.000 2.016 190 Q HA -0.179 4.159 4.340 -0.004 0.000 0.200 190 Q C 2.066 178.081 176.000 0.025 0.000 0.978 190 Q CA 1.746 57.601 55.803 0.086 0.000 0.833 190 Q CB -0.167 28.715 28.738 0.241 0.000 0.895 190 Q HN 0.625 nan 8.270 nan 0.000 0.427 191 K N 0.191 120.594 120.400 0.005 0.000 2.103 191 K HA -0.152 4.165 4.320 -0.004 0.000 0.207 191 K C 1.453 178.040 176.600 -0.021 0.000 1.048 191 K CA 1.429 57.722 56.287 0.010 0.000 0.930 191 K CB -0.018 32.486 32.500 0.007 0.000 0.716 191 K HN 0.320 nan 8.250 nan 0.000 0.444 192 D N -0.706 119.657 120.400 -0.061 0.000 2.378 192 D HA -0.016 4.622 4.640 -0.004 0.000 0.227 192 D C 1.009 177.263 176.300 -0.076 0.000 1.012 192 D CA 0.937 54.895 54.000 -0.070 0.000 0.905 192 D CB 0.341 41.085 40.800 -0.093 0.000 0.895 192 D HN 0.459 nan 8.370 nan 0.000 0.532 193 G N 0.967 109.719 108.800 -0.079 0.000 2.141 193 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.231 193 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.231 193 G C 1.128 175.963 174.900 -0.107 0.000 0.984 193 G CA -0.011 45.052 45.100 -0.061 0.000 0.660 193 G HN 0.324 nan 8.290 nan 0.000 0.525 194 R N -0.959 119.400 120.500 -0.234 0.000 2.276 194 R HA 0.184 4.522 4.340 -0.004 0.000 0.203 194 R C 1.401 177.518 176.300 -0.305 0.000 1.017 194 R CA 0.869 56.790 56.100 -0.299 0.000 1.010 194 R CB -0.172 29.884 30.300 -0.405 0.000 0.900 194 R HN 0.424 nan 8.270 nan 0.000 0.469 195 F N 0.536 120.459 119.950 -0.044 0.000 2.765 195 F HA 0.153 4.678 4.527 -0.004 0.000 0.302 195 F C 2.056 177.795 175.800 -0.102 0.000 1.111 195 F CA -0.012 57.949 58.000 -0.065 0.000 1.359 195 F CB -0.128 38.851 39.000 -0.035 0.000 1.097 195 F HN -0.155 nan 8.300 nan 0.000 0.577 196 K N 0.680 121.103 120.400 0.038 0.000 2.026 196 K HA -0.174 4.143 4.320 -0.004 0.000 0.208 196 K C 1.484 178.020 176.600 -0.106 0.000 1.048 196 K CA 1.834 58.113 56.287 -0.013 0.000 0.929 196 K CB -0.066 32.424 32.500 -0.016 0.000 0.713 196 K HN 0.041 nan 8.250 nan 0.000 0.439 197 D N 0.679 120.965 120.400 -0.190 0.000 2.117 197 D HA -0.194 4.443 4.640 -0.004 0.000 0.197 197 D C 1.854 177.679 176.300 -0.791 0.000 0.987 197 D CA 1.615 55.385 54.000 -0.384 0.000 0.829 197 D CB -0.101 40.490 40.800 -0.349 0.000 0.961 197 D HN 0.567 nan 8.370 nan 0.000 0.460 198 E N 0.362 120.065 120.200 -0.830 0.000 2.158 198 E HA -0.062 4.286 4.350 -0.004 0.000 0.191 198 E C 0.776 177.211 176.600 -0.276 0.000 0.982 198 E CA 0.237 56.161 56.400 -0.793 0.000 0.823 198 E CB -0.025 29.464 29.700 -0.352 0.000 0.766 198 E HN 0.218 nan 8.360 nan 0.000 0.468 199 I N 2.751 123.232 120.570 -0.148 0.000 2.416 199 I HA 0.053 4.220 4.170 -0.004 0.000 0.288 199 I C -0.086 176.013 176.117 -0.030 0.000 1.051 199 I CA -0.527 60.746 61.300 -0.045 0.000 1.375 199 I CB 1.570 39.574 38.000 0.007 0.000 1.407 199 I HN -0.024 nan 8.210 nan 0.000 0.516 200 V N 9.324 129.242 119.914 0.006 0.000 2.539 200 V HA 0.450 4.568 4.120 -0.004 0.000 0.292 200 V C -2.110 174.026 176.094 0.071 0.000 1.045 200 V CA -1.950 60.367 62.300 0.029 0.000 0.945 200 V CB 1.673 33.517 31.823 0.035 0.000 0.993 200 V HN 0.532 nan 8.190 nan 0.000 0.464 201 P HA 0.234 nan 4.420 nan 0.000 0.272 201 P C -1.443 175.946 177.300 0.148 0.000 1.223 201 P CA 0.103 63.264 63.100 0.103 0.000 0.784 201 P CB 0.303 32.035 31.700 0.053 0.000 0.923 202 F N 2.534 122.520 119.950 0.061 0.000 2.493 202 F HA 0.438 4.963 4.527 -0.004 0.000 0.329 202 F C -0.701 175.140 175.800 0.068 0.000 1.126 202 F CA -1.049 56.970 58.000 0.031 0.000 0.937 202 F CB 0.941 39.924 39.000 -0.029 0.000 1.146 202 F HN 0.062 nan 8.300 nan 0.000 0.442 203 I N 7.386 127.551 120.570 -0.676 0.000 2.312 203 I HA 0.183 4.351 4.170 -0.004 0.000 0.291 203 I C -0.341 175.516 176.117 -0.433 0.000 1.031 203 I CA -0.618 60.449 61.300 -0.390 0.000 1.293 203 I CB 0.905 38.710 38.000 -0.325 0.000 1.403 203 I HN 0.238 nan 8.210 nan 0.000 0.484 204 V N 7.785 127.728 119.914 0.047 0.000 2.356 204 V HA 0.111 4.228 4.120 -0.004 0.000 0.258 204 V C 0.894 177.023 176.094 0.059 0.000 1.065 204 V CA -0.779 61.644 62.300 0.204 0.000 0.935 204 V CB 0.032 32.046 31.823 0.319 0.000 1.061 204 V HN 0.572 nan 8.190 nan 0.000 0.484 205 K N 3.508 123.916 120.400 0.013 0.000 2.436 205 K HA 0.365 4.683 4.320 -0.004 0.000 0.275 205 K C 0.536 177.147 176.600 0.019 0.000 0.999 205 K CA 0.284 56.566 56.287 -0.008 0.000 0.980 205 K CB 1.277 33.766 32.500 -0.018 0.000 0.919 205 K HN 0.820 nan 8.250 nan 0.000 0.484 206 G N 0.827 109.632 108.800 0.008 0.000 3.022 206 G HA2 0.399 4.356 3.960 -0.004 0.000 0.284 206 G HA3 0.399 4.356 3.960 -0.004 0.000 0.284 206 G C 0.251 175.155 174.900 0.006 0.000 1.375 206 G CA -0.494 44.614 45.100 0.012 0.000 0.902 206 G HN 0.500 nan 8.290 nan 0.000 0.538 207 R N -0.920 119.584 120.500 0.006 0.000 2.428 207 R HA 0.247 4.585 4.340 -0.004 0.000 0.193 207 R C 0.795 177.096 176.300 0.002 0.000 0.852 207 R CA 0.201 56.303 56.100 0.003 0.000 1.055 207 R CB 0.291 30.594 30.300 0.005 0.000 1.343 207 R HN 0.403 nan 8.270 nan 0.000 0.655 208 K N 1.333 121.734 120.400 0.002 0.000 2.576 208 K HA 0.356 4.673 4.320 -0.004 0.000 0.209 208 K C -0.340 176.261 176.600 0.001 0.000 1.049 208 K CA 0.340 56.627 56.287 0.001 0.000 1.140 208 K CB 1.251 33.752 32.500 0.001 0.000 0.871 208 K HN 0.424 nan 8.250 nan 0.000 0.479 209 G N 1.200 110.000 108.800 0.001 0.000 2.326 209 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.478 209 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.478 209 G C -1.963 172.939 174.900 0.003 0.000 1.551 209 G CA -1.102 43.999 45.100 0.000 0.000 0.946 209 G HN 0.009 nan 8.290 nan 0.000 0.671 210 D N 0.003 120.401 120.400 -0.002 0.000 2.210 210 D HA 0.652 5.290 4.640 -0.004 0.000 0.249 210 D C 0.356 176.660 176.300 0.006 0.000 1.062 210 D CA 0.128 54.126 54.000 -0.003 0.000 0.891 210 D CB 1.686 42.473 40.800 -0.022 0.000 1.186 210 D HN 0.452 nan 8.370 nan 0.000 0.432 211 I N 1.290 121.874 120.570 0.024 0.000 2.418 211 I HA 0.170 4.338 4.170 -0.004 0.000 0.287 211 I C -0.046 176.108 176.117 0.060 0.000 1.008 211 I CA -0.520 60.804 61.300 0.040 0.000 1.104 211 I CB 1.829 39.861 38.000 0.052 0.000 1.264 211 I HN 0.042 nan 8.210 nan 0.000 0.438 212 T N 5.905 120.486 114.554 0.045 0.000 2.728 212 T HA 0.350 4.697 4.350 -0.004 0.000 0.296 212 T C -0.052 174.705 174.700 0.094 0.000 0.940 212 T CA -0.365 61.770 62.100 0.060 0.000 1.013 212 T CB 0.922 69.805 68.868 0.025 0.000 0.912 212 T HN 0.179 nan 8.240 nan 0.000 0.484 213 V N 4.961 124.980 119.914 0.175 0.000 2.328 213 V HA 0.324 4.441 4.120 -0.004 0.000 0.278 213 V C 0.344 176.541 176.094 0.173 0.000 1.021 213 V CA -0.710 61.688 62.300 0.163 0.000 0.838 213 V CB 1.196 33.154 31.823 0.225 0.000 0.999 213 V HN 0.984 nan 8.190 nan 0.000 0.447 214 D N 2.740 123.199 120.400 0.099 0.000 2.540 214 D HA 0.373 5.011 4.640 -0.004 0.000 0.229 214 D C 0.146 176.486 176.300 0.066 0.000 1.250 214 D CA 0.072 54.125 54.000 0.089 0.000 0.817 214 D CB 1.050 41.890 40.800 0.066 0.000 1.060 214 D HN 0.521 nan 8.370 nan 0.000 0.508 215 A N 0.125 122.975 122.820 0.050 0.000 2.386 215 A HA 0.469 4.787 4.320 -0.004 0.000 0.311 215 A C -0.793 176.795 177.584 0.007 0.000 1.068 215 A CA -0.764 51.298 52.037 0.042 0.000 0.743 215 A CB 1.193 20.223 19.000 0.051 0.000 1.258 215 A HN -0.028 nan 8.150 nan 0.000 0.429 216 D N 2.287 122.682 120.400 -0.010 0.000 2.349 216 D HA 0.049 4.686 4.640 -0.004 0.000 0.266 216 D C 1.130 177.439 176.300 0.014 0.000 1.293 216 D CA 0.460 54.436 54.000 -0.040 0.000 0.926 216 D CB 0.836 41.552 40.800 -0.139 0.000 1.090 216 D HN 0.766 nan 8.370 nan 0.000 0.502 217 E N 1.786 121.987 120.200 0.001 0.000 2.435 217 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 217 E C 1.248 177.908 176.600 0.099 0.000 1.029 217 E CA 0.299 56.712 56.400 0.022 0.000 0.865 217 E CB -0.099 29.572 29.700 -0.048 0.000 0.833 217 E HN 0.445 nan 8.360 nan 0.000 0.510 218 Y N 1.883 122.167 120.300 -0.026 0.000 2.519 218 Y HA 0.214 4.762 4.550 -0.004 0.000 0.287 218 Y C 0.522 176.433 175.900 0.017 0.000 1.128 218 Y CA -0.533 57.564 58.100 -0.004 0.000 1.282 218 Y CB 0.236 38.689 38.460 -0.011 0.000 1.027 218 Y HN -0.105 nan 8.280 nan 0.000 0.551 219 I N 4.563 125.124 120.570 -0.014 0.000 2.505 219 I HA 0.031 4.199 4.170 -0.004 0.000 0.287 219 I C 0.136 176.244 176.117 -0.015 0.000 1.104 219 I CA 0.149 61.404 61.300 -0.074 0.000 1.387 219 I CB 0.243 38.231 38.000 -0.021 0.000 1.404 219 I HN 0.088 nan 8.210 nan 0.000 0.528 220 R N 4.832 125.272 120.500 -0.100 0.000 2.410 220 R HA 0.482 4.819 4.340 -0.004 0.000 0.288 220 R C -1.004 175.313 176.300 0.027 0.000 1.051 220 R CA -0.814 55.295 56.100 0.014 0.000 1.021 220 R CB 0.663 30.921 30.300 -0.070 0.000 1.032 220 R HN 0.450 nan 8.270 nan 0.000 0.481 221 H N 0.354 119.394 119.070 -0.051 0.000 2.467 221 H HA 0.311 4.864 4.556 -0.004 0.000 0.326 221 H C 0.766 176.076 175.328 -0.031 0.000 1.094 221 H CA 0.277 56.305 56.048 -0.033 0.000 1.253 221 H CB 1.774 31.522 29.762 -0.023 0.000 1.439 221 H HN 0.993 nan 8.280 nan 0.000 0.479 222 G N 1.982 110.806 108.800 0.039 0.000 2.298 222 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.287 222 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.287 222 G C 0.266 175.167 174.900 0.001 0.000 1.075 222 G CA -0.003 45.108 45.100 0.018 0.000 0.960 222 G HN 0.898 nan 8.290 nan 0.000 0.502 223 A N 0.700 123.508 122.820 -0.020 0.000 2.491 223 A HA 0.658 4.975 4.320 -0.004 0.000 0.261 223 A C 1.072 178.646 177.584 -0.018 0.000 1.101 223 A CA 1.043 53.065 52.037 -0.025 0.000 0.772 223 A CB 0.156 19.128 19.000 -0.046 0.000 1.043 223 A HN 1.902 nan 8.150 nan 0.000 0.501 224 T N 0.975 115.523 114.554 -0.009 0.000 2.907 224 T HA 0.413 4.761 4.350 -0.004 0.000 0.284 224 T C 0.926 175.626 174.700 -0.000 0.000 1.004 224 T CA -0.627 61.471 62.100 -0.004 0.000 1.063 224 T CB 1.055 69.922 68.868 -0.000 0.000 0.992 224 T HN 0.469 nan 8.240 nan 0.000 0.483 225 L N 1.345 122.569 121.223 0.003 0.000 2.056 225 L HA 0.032 4.370 4.340 -0.004 0.000 0.207 225 L C 1.995 178.872 176.870 0.013 0.000 1.078 225 L CA 1.881 56.727 54.840 0.010 0.000 0.749 225 L CB -0.991 41.075 42.059 0.012 0.000 0.901 225 L HN 0.760 nan 8.230 nan 0.000 0.433 226 D N -0.545 119.861 120.400 0.009 0.000 2.126 226 D HA -0.225 4.413 4.640 -0.004 0.000 0.190 226 D C 2.330 178.636 176.300 0.010 0.000 1.001 226 D CA 1.985 55.991 54.000 0.009 0.000 0.841 226 D CB -0.344 40.460 40.800 0.007 0.000 0.949 226 D HN 0.563 nan 8.370 nan 0.000 0.446 227 S N -0.391 115.314 115.700 0.007 0.000 2.453 227 S HA -0.122 4.346 4.470 -0.004 0.000 0.231 227 S C 1.919 176.526 174.600 0.011 0.000 1.005 227 S CA 0.702 58.907 58.200 0.007 0.000 0.949 227 S CB -0.121 63.081 63.200 0.003 0.000 0.774 227 S HN 0.047 nan 8.310 nan 0.000 0.510 228 M N 2.561 122.170 119.600 0.014 0.000 2.099 228 M HA 0.282 4.759 4.480 -0.004 0.000 0.262 228 M C 2.222 178.538 176.300 0.027 0.000 1.067 228 M CA 1.513 56.827 55.300 0.023 0.000 1.124 228 M CB -0.984 31.633 32.600 0.028 0.000 1.353 228 M HN 0.418 nan 8.290 nan 0.000 0.410 229 A N -0.801 122.034 122.820 0.024 0.000 2.066 229 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 229 A C 2.080 179.676 177.584 0.019 0.000 1.157 229 A CA 1.300 53.351 52.037 0.024 0.000 0.670 229 A CB -0.635 18.378 19.000 0.022 0.000 0.804 229 A HN 0.549 nan 8.150 nan 0.000 0.453 230 K N -0.469 119.940 120.400 0.015 0.000 2.365 230 K HA 0.122 4.440 4.320 -0.004 0.000 0.199 230 K C -0.022 176.584 176.600 0.010 0.000 1.045 230 K CA 0.031 56.324 56.287 0.011 0.000 0.962 230 K CB -0.245 32.260 32.500 0.008 0.000 0.759 230 K HN 0.443 nan 8.250 nan 0.000 0.469 231 L N 1.649 122.880 121.223 0.013 0.000 2.461 231 L HA 0.067 4.405 4.340 -0.004 0.000 0.272 231 L C 0.460 177.334 176.870 0.007 0.000 1.197 231 L CA -0.182 54.664 54.840 0.010 0.000 0.836 231 L CB 0.313 42.382 42.059 0.017 0.000 1.105 231 L HN 0.001 nan 8.230 nan 0.000 0.477 232 R N 2.247 122.744 120.500 -0.005 0.000 2.459 232 R HA 0.283 4.621 4.340 -0.004 0.000 0.281 232 R C -2.245 174.044 176.300 -0.019 0.000 1.050 232 R CA -1.501 54.592 56.100 -0.012 0.000 1.055 232 R CB 0.413 30.699 30.300 -0.022 0.000 1.045 232 R HN 0.332 nan 8.270 nan 0.000 0.495 233 P HA -0.078 nan 4.420 nan 0.000 0.264 233 P C -0.543 176.710 177.300 -0.078 0.000 1.183 233 P CA 0.437 63.534 63.100 -0.006 0.000 0.763 233 P CB 0.919 32.626 31.700 0.012 0.000 0.807 234 A N 2.004 124.736 122.820 -0.148 0.000 2.044 234 A HA 0.112 4.429 4.320 -0.004 0.000 0.213 234 A C 1.007 178.120 177.584 -0.786 0.000 1.169 234 A CA 0.880 52.609 52.037 -0.513 0.000 0.724 234 A CB -0.607 17.943 19.000 -0.750 0.000 0.840 234 A HN 0.535 nan 8.150 nan 0.000 0.463 235 F N -1.301 118.614 119.950 -0.058 0.000 2.819 235 F HA 0.297 4.822 4.527 -0.003 0.000 0.325 235 F C -0.002 175.767 175.800 -0.052 0.000 1.041 235 F CA -0.467 57.493 58.000 -0.068 0.000 1.184 235 F CB 0.774 39.715 39.000 -0.098 0.000 1.019 235 F HN 0.045 nan 8.300 nan 0.000 0.590 236 D N 0.147 120.615 120.400 0.113 0.000 2.620 236 D HA 0.261 4.898 4.640 -0.004 0.000 0.252 236 D C 0.380 176.695 176.300 0.024 0.000 1.207 236 D CA -0.344 53.687 54.000 0.052 0.000 0.884 236 D CB 1.511 42.330 40.800 0.032 0.000 1.262 236 D HN -0.292 nan 8.370 nan 0.000 0.552 237 K N 1.552 121.960 120.400 0.012 0.000 2.585 237 K HA -0.035 4.282 4.320 -0.004 0.000 0.194 237 K C 0.522 177.125 176.600 0.005 0.000 1.037 237 K CA 0.643 56.931 56.287 0.002 0.000 0.964 237 K CB -0.052 32.449 32.500 0.001 0.000 0.787 237 K HN 0.624 nan 8.250 nan 0.000 0.488 238 E N -1.772 118.433 120.200 0.008 0.000 3.428 238 E HA 0.256 4.603 4.350 -0.004 0.000 0.191 238 E C 0.420 177.026 176.600 0.009 0.000 0.980 238 E CA -0.505 55.900 56.400 0.007 0.000 1.305 238 E CB 0.415 30.118 29.700 0.005 0.000 1.105 238 E HN 0.048 nan 8.360 nan 0.000 0.455 239 G N -0.286 108.524 108.800 0.016 0.000 2.671 239 G HA2 0.306 4.264 3.960 -0.004 0.000 0.275 239 G HA3 0.306 4.264 3.960 -0.004 0.000 0.275 239 G C 0.131 175.049 174.900 0.030 0.000 1.368 239 G CA -0.086 45.027 45.100 0.022 0.000 1.044 239 G HN 0.044 nan 8.290 nan 0.000 0.543 240 T N -1.414 113.162 114.554 0.037 0.000 2.954 240 T HA 0.216 4.564 4.350 -0.004 0.000 0.252 240 T C 0.481 175.223 174.700 0.070 0.000 0.983 240 T CA 0.012 62.137 62.100 0.041 0.000 0.941 240 T CB 0.139 69.022 68.868 0.025 0.000 1.141 240 T HN 0.162 nan 8.240 nan 0.000 0.500 241 V N 3.610 123.584 119.914 0.100 0.000 2.498 241 V HA 0.565 4.682 4.120 -0.004 0.000 0.279 241 V C 0.573 176.801 176.094 0.224 0.000 1.048 241 V CA -0.345 62.060 62.300 0.176 0.000 0.967 241 V CB 1.078 33.008 31.823 0.179 0.000 0.988 241 V HN 0.589 nan 8.190 nan 0.000 0.473 242 T N 1.420 116.098 114.554 0.207 0.000 2.864 242 T HA 0.665 5.012 4.350 -0.004 0.000 0.289 242 T C 0.953 175.746 174.700 0.154 0.000 1.082 242 T CA -0.053 62.124 62.100 0.128 0.000 1.009 242 T CB 1.978 70.891 68.868 0.075 0.000 1.234 242 T HN 0.661 nan 8.240 nan 0.000 0.526 243 A N 0.215 123.076 122.820 0.067 0.000 2.070 243 A HA 0.229 4.546 4.320 -0.004 0.000 0.220 243 A C 2.177 179.823 177.584 0.103 0.000 1.159 243 A CA 1.863 53.946 52.037 0.077 0.000 0.656 243 A CB -1.467 17.546 19.000 0.022 0.000 0.800 243 A HN 1.132 nan 8.150 nan 0.000 0.453 244 G N 0.802 109.654 108.800 0.087 0.000 2.395 244 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.214 244 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.214 244 G C 1.112 176.074 174.900 0.104 0.000 1.177 244 G CA 0.925 46.071 45.100 0.076 0.000 0.794 244 G HN 0.762 nan 8.290 nan 0.000 0.532 245 N N 0.502 119.284 118.700 0.136 0.000 2.322 245 N HA 0.428 5.165 4.740 -0.004 0.000 0.194 245 N C 0.420 176.055 175.510 0.208 0.000 1.126 245 N CA 0.376 53.528 53.050 0.170 0.000 0.845 245 N CB 0.317 38.902 38.487 0.163 0.000 0.976 245 N HN 0.325 nan 8.380 nan 0.000 0.475 246 A N 0.183 123.130 122.820 0.210 0.000 2.320 246 A HA 0.669 4.987 4.320 -0.004 0.000 0.334 246 A C 0.442 178.056 177.584 0.050 0.000 1.147 246 A CA -0.600 51.527 52.037 0.150 0.000 0.820 246 A CB 0.643 19.842 19.000 0.330 0.000 1.218 246 A HN 0.389 nan 8.150 nan 0.000 0.482 247 S N 0.798 116.427 115.700 -0.118 0.000 2.587 247 S HA 0.488 4.956 4.470 -0.004 0.000 0.260 247 S C 0.706 175.330 174.600 0.039 0.000 1.353 247 S CA 0.035 58.227 58.200 -0.013 0.000 0.995 247 S CB 0.436 63.582 63.200 -0.090 0.000 0.912 247 S HN 1.456 nan 8.310 nan 0.000 0.568 248 G N -0.485 108.332 108.800 0.027 0.000 2.702 248 G HA2 0.607 4.564 3.960 -0.004 0.000 0.254 248 G HA3 0.607 4.564 3.960 -0.004 0.000 0.254 248 G C -1.024 173.748 174.900 -0.213 0.000 1.380 248 G CA -1.274 43.750 45.100 -0.128 0.000 1.042 248 G HN 0.731 nan 8.290 nan 0.000 0.557 249 L N 0.540 121.573 121.223 -0.316 0.000 2.325 249 L HA 0.505 4.843 4.340 -0.004 0.000 0.281 249 L C -0.716 176.042 176.870 -0.187 0.000 1.004 249 L CA -0.620 54.018 54.840 -0.336 0.000 0.823 249 L CB 1.728 43.320 42.059 -0.778 0.000 1.236 249 L HN 0.460 nan 8.230 nan 0.000 0.415 250 N N 0.922 119.560 118.700 -0.102 0.000 2.732 250 N HA 0.552 5.290 4.740 -0.004 0.000 0.259 250 N C -1.841 173.684 175.510 0.025 0.000 1.402 250 N CA -0.948 52.067 53.050 -0.058 0.000 0.829 250 N CB 1.953 40.346 38.487 -0.157 0.000 1.495 250 N HN 0.411 nan 8.380 nan 0.000 0.511 251 D N -0.544 119.893 120.400 0.062 0.000 2.457 251 D HA 0.769 5.407 4.640 -0.004 0.000 0.240 251 D C -0.173 176.199 176.300 0.120 0.000 1.041 251 D CA -0.328 53.731 54.000 0.099 0.000 0.861 251 D CB 1.970 42.878 40.800 0.179 0.000 1.394 251 D HN 0.662 nan 8.370 nan 0.000 0.473 252 G N -0.888 107.917 108.800 0.008 0.000 2.316 252 G HA2 0.610 4.567 3.960 -0.004 0.000 0.296 252 G HA3 0.610 4.567 3.960 -0.004 0.000 0.296 252 G C -1.963 172.875 174.900 -0.103 0.000 1.399 252 G CA -0.192 44.885 45.100 -0.040 0.000 0.833 252 G HN 0.632 nan 8.290 nan 0.000 0.565 253 A N -1.152 121.599 122.820 -0.114 0.000 2.566 253 A HA 1.180 5.498 4.320 -0.004 0.000 0.292 253 A C -0.267 177.288 177.584 -0.048 0.000 1.112 253 A CA 0.168 52.151 52.037 -0.090 0.000 0.707 253 A CB 1.622 20.548 19.000 -0.124 0.000 1.302 253 A HN 2.680 nan 8.150 nan 0.000 0.409 254 A N -0.729 122.072 122.820 -0.032 0.000 2.594 254 A HA 0.962 5.280 4.320 -0.004 0.000 0.296 254 A C -0.600 176.979 177.584 -0.009 0.000 1.056 254 A CA 0.235 52.268 52.037 -0.006 0.000 0.693 254 A CB 0.698 19.703 19.000 0.008 0.000 1.278 254 A HN 2.720 nan 8.150 nan 0.000 0.408 255 A N -0.084 122.742 122.820 0.009 0.000 2.581 255 A HA 1.075 5.392 4.320 -0.004 0.000 0.290 255 A C -0.573 177.021 177.584 0.017 0.000 1.119 255 A CA -0.033 52.001 52.037 -0.004 0.000 0.670 255 A CB 0.845 19.833 19.000 -0.019 0.000 1.280 255 A HN 2.691 nan 8.150 nan 0.000 0.425 256 A N -0.283 122.534 122.820 -0.005 0.000 2.475 256 A HA 0.751 5.068 4.320 -0.004 0.000 0.301 256 A C -1.384 176.191 177.584 -0.014 0.000 1.059 256 A CA -0.385 51.650 52.037 -0.002 0.000 0.710 256 A CB 1.288 20.279 19.000 -0.014 0.000 1.288 256 A HN 1.719 nan 8.150 nan 0.000 0.408 257 L N 2.612 123.830 121.223 -0.007 0.000 2.282 257 L HA 0.611 4.949 4.340 -0.004 0.000 0.288 257 L C -1.373 175.488 176.870 -0.015 0.000 1.033 257 L CA -0.707 54.126 54.840 -0.011 0.000 0.807 257 L CB 0.863 42.922 42.059 0.000 0.000 1.209 257 L HN 0.562 nan 8.230 nan 0.000 0.423 258 L N 6.211 127.422 121.223 -0.019 0.000 2.334 258 L HA 0.686 5.023 4.340 -0.004 0.000 0.273 258 L C -0.001 176.863 176.870 -0.009 0.000 1.013 258 L CA -0.427 54.403 54.840 -0.018 0.000 0.816 258 L CB 1.481 43.525 42.059 -0.026 0.000 1.278 258 L HN 0.856 nan 8.230 nan 0.000 0.431 259 M N -0.203 119.394 119.600 -0.005 0.000 3.084 259 M HA 0.545 5.023 4.480 -0.004 0.000 0.273 259 M C -0.459 175.843 176.300 0.003 0.000 1.242 259 M CA -0.781 54.519 55.300 0.000 0.000 0.819 259 M CB 2.008 34.609 32.600 0.002 0.000 1.625 259 M HN 0.409 nan 8.290 nan 0.000 0.493 260 S N -0.459 115.244 115.700 0.006 0.000 2.603 260 S HA 0.193 4.661 4.470 -0.004 0.000 0.268 260 S C 0.613 175.218 174.600 0.009 0.000 1.317 260 S CA 0.326 58.531 58.200 0.009 0.000 1.012 260 S CB 1.351 64.557 63.200 0.011 0.000 0.926 260 S HN 0.940 nan 8.310 nan 0.000 0.539 261 E N 1.746 121.953 120.200 0.011 0.000 2.085 261 E HA -0.160 4.188 4.350 -0.004 0.000 0.194 261 E C 2.142 178.749 176.600 0.010 0.000 0.994 261 E CA 1.275 57.682 56.400 0.011 0.000 0.801 261 E CB -0.561 29.148 29.700 0.015 0.000 0.743 261 E HN 0.875 nan 8.360 nan 0.000 0.453 262 A N 0.837 123.663 122.820 0.011 0.000 1.933 262 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 262 A C 2.006 179.595 177.584 0.009 0.000 1.175 262 A CA 1.718 53.761 52.037 0.010 0.000 0.628 262 A CB -0.529 18.478 19.000 0.011 0.000 0.814 262 A HN 0.416 nan 8.150 nan 0.000 0.444 263 E N -0.056 120.149 120.200 0.008 0.000 2.047 263 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 263 E C 2.106 178.709 176.600 0.006 0.000 0.987 263 E CA 1.169 57.574 56.400 0.007 0.000 0.799 263 E CB -0.308 29.396 29.700 0.007 0.000 0.752 263 E HN 0.509 nan 8.360 nan 0.000 0.449 264 A N 0.416 123.239 122.820 0.006 0.000 1.883 264 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 264 A C 2.394 179.981 177.584 0.005 0.000 1.186 264 A CA 1.981 54.021 52.037 0.005 0.000 0.624 264 A CB -1.146 17.855 19.000 0.003 0.000 0.822 264 A HN 0.356 nan 8.150 nan 0.000 0.444 265 S N -0.625 115.079 115.700 0.006 0.000 2.365 265 S HA -0.248 4.219 4.470 -0.004 0.000 0.225 265 S C 2.208 176.812 174.600 0.007 0.000 1.039 265 S CA 1.729 59.933 58.200 0.007 0.000 1.033 265 S CB -0.389 62.815 63.200 0.008 0.000 0.887 265 S HN 0.619 nan 8.310 nan 0.000 0.447 266 R N 0.272 120.776 120.500 0.007 0.000 2.083 266 R HA -0.041 4.296 4.340 -0.004 0.000 0.237 266 R C 2.600 178.904 176.300 0.006 0.000 1.137 266 R CA 1.736 57.840 56.100 0.007 0.000 0.951 266 R CB -0.354 29.950 30.300 0.007 0.000 0.851 266 R HN 0.422 nan 8.270 nan 0.000 0.434 267 R N -0.657 119.847 120.500 0.006 0.000 2.235 267 R HA -0.001 4.337 4.340 -0.004 0.000 0.213 267 R C 1.231 177.535 176.300 0.007 0.000 1.059 267 R CA 0.730 56.834 56.100 0.007 0.000 0.997 267 R CB 0.100 30.404 30.300 0.007 0.000 0.884 267 R HN 0.497 nan 8.270 nan 0.000 0.462 268 G N 0.985 109.789 108.800 0.006 0.000 2.136 268 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.242 268 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.242 268 G C 0.165 175.069 174.900 0.006 0.000 0.989 268 G CA -0.254 44.850 45.100 0.006 0.000 0.682 268 G HN 0.207 nan 8.290 nan 0.000 0.522 269 I N 0.389 120.962 120.570 0.006 0.000 2.634 269 I HA 0.246 4.414 4.170 -0.004 0.000 0.284 269 I C 0.713 176.831 176.117 0.002 0.000 1.124 269 I CA -0.188 61.115 61.300 0.005 0.000 1.417 269 I CB 1.164 39.166 38.000 0.004 0.000 1.396 269 I HN 0.033 nan 8.210 nan 0.000 0.571 270 Q N 8.308 128.108 119.800 -0.000 0.000 2.431 270 Q HA 0.413 4.750 4.340 -0.004 0.000 0.249 270 Q C -2.438 173.552 176.000 -0.017 0.000 1.025 270 Q CA -2.323 53.477 55.803 -0.005 0.000 0.835 270 Q CB 0.770 29.506 28.738 -0.003 0.000 1.207 270 Q HN 0.232 nan 8.270 nan 0.000 0.490 271 P HA 0.029 nan 4.420 nan 0.000 0.272 271 P C 0.321 177.585 177.300 -0.059 0.000 1.240 271 P CA -0.491 62.589 63.100 -0.033 0.000 0.791 271 P CB 0.789 32.477 31.700 -0.020 0.000 0.978 272 L N -0.080 121.086 121.223 -0.094 0.000 2.395 272 L HA 0.273 4.611 4.340 -0.004 0.000 0.218 272 L C 1.218 178.029 176.870 -0.098 0.000 1.130 272 L CA 1.303 56.051 54.840 -0.154 0.000 0.826 272 L CB -1.360 40.547 42.059 -0.254 0.000 0.941 272 L HN 0.715 nan 8.230 nan 0.000 0.451 273 G N -1.275 107.494 108.800 -0.051 0.000 2.325 273 G HA2 0.265 4.223 3.960 -0.004 0.000 0.297 273 G HA3 0.265 4.223 3.960 -0.004 0.000 0.297 273 G C -1.379 173.525 174.900 0.007 0.000 1.448 273 G CA -0.961 44.133 45.100 -0.011 0.000 0.838 273 G HN -0.037 nan 8.290 nan 0.000 0.579 274 R N 0.205 120.726 120.500 0.036 0.000 2.460 274 R HA 0.637 4.974 4.340 -0.004 0.000 0.303 274 R C -0.247 176.082 176.300 0.048 0.000 0.968 274 R CA -0.892 55.232 56.100 0.040 0.000 0.889 274 R CB 0.871 31.202 30.300 0.051 0.000 1.123 274 R HN 0.409 nan 8.270 nan 0.000 0.455 275 I N 6.693 127.281 120.570 0.031 0.000 2.329 275 I HA -0.014 4.153 4.170 -0.004 0.000 0.295 275 I C 1.601 177.729 176.117 0.019 0.000 1.109 275 I CA -0.245 61.074 61.300 0.030 0.000 1.297 275 I CB 1.256 39.272 38.000 0.026 0.000 1.433 275 I HN 0.626 nan 8.210 nan 0.000 0.509 276 V N 2.940 122.839 119.914 -0.025 0.000 2.649 276 V HA 0.094 4.212 4.120 -0.004 0.000 0.248 276 V C 0.803 176.819 176.094 -0.129 0.000 1.054 276 V CA 1.276 63.516 62.300 -0.100 0.000 1.073 276 V CB -0.058 31.627 31.823 -0.229 0.000 0.699 276 V HN 0.773 nan 8.190 nan 0.000 0.463 277 S N -0.866 114.774 115.700 -0.100 0.000 2.615 277 S HA 0.613 5.081 4.470 -0.004 0.000 0.268 277 S C -1.434 173.240 174.600 0.124 0.000 1.146 277 S CA -0.267 57.912 58.200 -0.035 0.000 0.818 277 S CB 1.397 64.481 63.200 -0.193 0.000 1.111 277 S HN 1.420 nan 8.310 nan 0.000 0.465 278 W N 0.386 121.645 121.300 -0.070 0.000 3.025 278 W HA 0.847 5.502 4.660 -0.008 0.000 0.343 278 W C -1.721 174.784 176.519 -0.022 0.000 1.246 278 W CA -0.829 56.495 57.345 -0.033 0.000 1.178 278 W CB 0.968 30.420 29.460 -0.014 0.000 1.463 278 W HN 1.525 nan 8.180 nan 0.000 0.578 279 A N 1.173 123.877 122.820 -0.194 0.000 2.604 279 A HA 0.661 4.978 4.320 -0.004 0.000 0.295 279 A C -1.639 175.884 177.584 -0.102 0.000 1.067 279 A CA -0.434 51.295 52.037 -0.513 0.000 0.683 279 A CB 1.690 20.507 19.000 -0.304 0.000 1.281 279 A HN 0.767 nan 8.150 nan 0.000 0.407 280 T N 0.568 115.026 114.554 -0.159 0.000 2.921 280 T HA 0.665 5.012 4.350 -0.004 0.000 0.297 280 T C -1.426 173.279 174.700 0.008 0.000 1.013 280 T CA -0.258 61.890 62.100 0.081 0.000 0.990 280 T CB 0.997 70.037 68.868 0.287 0.000 1.023 280 T HN 1.254 nan 8.240 nan 0.000 0.447 281 V N 2.834 122.767 119.914 0.032 0.000 3.049 281 V HA 0.850 4.967 4.120 -0.004 0.000 0.309 281 V C 0.714 176.829 176.094 0.035 0.000 1.148 281 V CA -0.974 61.334 62.300 0.014 0.000 0.990 281 V CB 2.204 34.023 31.823 -0.007 0.000 1.039 281 V HN 1.052 nan 8.190 nan 0.000 0.430 282 G N 0.730 109.545 108.800 0.025 0.000 2.437 282 G HA2 0.755 4.712 3.960 -0.004 0.000 0.319 282 G HA3 0.755 4.712 3.960 -0.004 0.000 0.319 282 G C -0.590 174.324 174.900 0.024 0.000 1.158 282 G CA -0.191 44.927 45.100 0.029 0.000 0.899 282 G HN 1.259 nan 8.290 nan 0.000 0.502 283 V N -1.761 118.172 119.914 0.031 0.000 3.156 283 V HA 0.596 4.713 4.120 -0.004 0.000 0.310 283 V C -0.470 175.643 176.094 0.031 0.000 1.234 283 V CA -1.306 61.013 62.300 0.032 0.000 1.065 283 V CB 1.711 33.561 31.823 0.045 0.000 1.088 283 V HN 0.598 nan 8.190 nan 0.000 0.451 284 D N 1.355 121.777 120.400 0.036 0.000 2.493 284 D HA 0.192 4.830 4.640 -0.004 0.000 0.240 284 D C -1.667 174.679 176.300 0.077 0.000 1.142 284 D CA -0.921 53.105 54.000 0.044 0.000 0.872 284 D CB 1.921 42.748 40.800 0.045 0.000 1.173 284 D HN 0.384 nan 8.370 nan 0.000 0.467 285 P HA -0.178 nan 4.420 nan 0.000 0.217 285 P C 1.002 178.430 177.300 0.212 0.000 1.151 285 P CA 1.561 64.783 63.100 0.203 0.000 0.849 285 P CB 0.225 32.110 31.700 0.309 0.000 0.787 286 K N -0.660 119.833 120.400 0.155 0.000 2.280 286 K HA -0.025 4.292 4.320 -0.004 0.000 0.202 286 K C 0.814 177.436 176.600 0.036 0.000 1.047 286 K CA 1.238 57.568 56.287 0.071 0.000 0.942 286 K CB -0.135 32.322 32.500 -0.071 0.000 0.739 286 K HN 0.178 nan 8.250 nan 0.000 0.457 287 V N -1.050 118.894 119.914 0.051 0.000 2.647 287 V HA 0.129 4.246 4.120 -0.004 0.000 0.305 287 V C 0.766 176.888 176.094 0.047 0.000 1.162 287 V CA -0.574 61.747 62.300 0.036 0.000 1.248 287 V CB 0.171 32.033 31.823 0.065 0.000 1.508 287 V HN 0.093 nan 8.190 nan 0.000 0.647 288 M N 0.572 120.209 119.600 0.060 0.000 2.279 288 M HA 0.248 4.725 4.480 -0.004 0.000 0.264 288 M C 1.794 178.130 176.300 0.061 0.000 1.062 288 M CA 2.437 57.782 55.300 0.076 0.000 1.099 288 M CB -1.243 31.421 32.600 0.107 0.000 1.394 288 M HN 0.321 nan 8.290 nan 0.000 0.426 289 G N 0.285 109.107 108.800 0.036 0.000 2.501 289 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.220 289 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.220 289 G C 1.541 176.424 174.900 -0.027 0.000 1.114 289 G CA 1.313 46.426 45.100 0.021 0.000 0.757 289 G HN 0.716 nan 8.290 nan 0.000 0.559 290 T N -2.320 112.221 114.554 -0.022 0.000 3.100 290 T HA 0.236 4.584 4.350 -0.004 0.000 0.253 290 T C 2.341 177.042 174.700 0.002 0.000 1.118 290 T CA 0.984 63.063 62.100 -0.036 0.000 1.058 290 T CB 0.173 69.057 68.868 0.028 0.000 0.953 290 T HN 0.170 nan 8.240 nan 0.000 0.515 291 G N 2.993 111.810 108.800 0.029 0.000 2.556 291 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.220 291 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.220 291 G C -0.531 174.396 174.900 0.044 0.000 1.156 291 G CA 0.954 46.081 45.100 0.046 0.000 0.766 291 G HN 0.468 nan 8.290 nan 0.000 0.583 292 P HA -0.070 nan 4.420 nan 0.000 0.218 292 P C 1.848 179.166 177.300 0.029 0.000 1.146 292 P CA 0.697 63.838 63.100 0.069 0.000 0.813 292 P CB -0.051 31.707 31.700 0.097 0.000 0.778 293 I N 0.774 121.332 120.570 -0.020 0.000 2.058 293 I HA -0.176 3.992 4.170 -0.004 0.000 0.235 293 I C -0.337 175.760 176.117 -0.033 0.000 1.053 293 I CA 2.117 63.380 61.300 -0.060 0.000 1.313 293 I CB -2.101 35.871 38.000 -0.048 0.000 1.039 293 I HN 0.042 nan 8.210 nan 0.000 0.396 294 P HA -0.157 nan 4.420 nan 0.000 0.218 294 P C 1.274 178.570 177.300 -0.006 0.000 1.149 294 P CA 1.987 65.083 63.100 -0.008 0.000 0.817 294 P CB -0.039 31.661 31.700 0.001 0.000 0.785 295 A N 0.029 122.857 122.820 0.014 0.000 1.929 295 A HA -0.079 4.238 4.320 -0.004 0.000 0.216 295 A C 2.457 180.064 177.584 0.039 0.000 1.176 295 A CA 1.795 53.847 52.037 0.026 0.000 0.628 295 A CB -1.292 17.745 19.000 0.062 0.000 0.816 295 A HN 0.163 nan 8.150 nan 0.000 0.444 296 S N -0.481 115.256 115.700 0.062 0.000 2.371 296 S HA -0.084 4.384 4.470 -0.004 0.000 0.224 296 S C 2.077 176.713 174.600 0.060 0.000 1.029 296 S CA 1.033 59.298 58.200 0.108 0.000 0.978 296 S CB -0.274 63.028 63.200 0.170 0.000 0.833 296 S HN 0.578 nan 8.310 nan 0.000 0.466 297 R N 1.320 121.824 120.500 0.007 0.000 2.083 297 R HA -0.045 4.293 4.340 -0.004 0.000 0.237 297 R C 2.393 178.686 176.300 -0.012 0.000 1.137 297 R CA 1.066 57.163 56.100 -0.005 0.000 0.951 297 R CB -0.254 30.031 30.300 -0.026 0.000 0.851 297 R HN 0.113 nan 8.270 nan 0.000 0.434 298 K N 0.942 121.322 120.400 -0.033 0.000 2.020 298 K HA -0.130 4.188 4.320 -0.004 0.000 0.212 298 K C 1.989 178.532 176.600 -0.095 0.000 1.050 298 K CA 1.905 58.149 56.287 -0.072 0.000 0.929 298 K CB -0.503 31.939 32.500 -0.097 0.000 0.714 298 K HN 0.179 nan 8.250 nan 0.000 0.443 299 A N 1.270 124.044 122.820 -0.077 0.000 1.883 299 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 299 A C 2.486 180.007 177.584 -0.106 0.000 1.186 299 A CA 1.653 53.635 52.037 -0.093 0.000 0.624 299 A CB -0.679 18.312 19.000 -0.014 0.000 0.822 299 A HN 0.322 nan 8.150 nan 0.000 0.444 300 L N -0.963 120.246 121.223 -0.023 0.000 2.046 300 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 300 L C 2.701 179.556 176.870 -0.026 0.000 1.077 300 L CA 1.851 56.702 54.840 0.018 0.000 0.747 300 L CB -0.510 41.633 42.059 0.140 0.000 0.896 300 L HN 0.642 nan 8.230 nan 0.000 0.432 301 E N 0.492 120.674 120.200 -0.030 0.000 2.077 301 E HA -0.247 4.101 4.350 -0.004 0.000 0.193 301 E C 2.326 178.879 176.600 -0.079 0.000 0.989 301 E CA 1.183 57.562 56.400 -0.036 0.000 0.800 301 E CB 0.088 29.764 29.700 -0.040 0.000 0.746 301 E HN 0.368 nan 8.360 nan 0.000 0.452 302 R N -0.311 120.113 120.500 -0.125 0.000 2.115 302 R HA -0.034 4.304 4.340 -0.004 0.000 0.230 302 R C 2.219 178.403 176.300 -0.194 0.000 1.111 302 R CA 0.997 57.005 56.100 -0.154 0.000 0.976 302 R CB -0.105 30.080 30.300 -0.192 0.000 0.870 302 R HN 0.158 nan 8.270 nan 0.000 0.445 303 A N -0.105 122.536 122.820 -0.299 0.000 2.123 303 A HA 0.169 4.487 4.320 -0.004 0.000 0.214 303 A C 1.469 178.826 177.584 -0.378 0.000 1.152 303 A CA 0.842 52.553 52.037 -0.542 0.000 0.728 303 A CB -0.079 18.245 19.000 -1.126 0.000 0.814 303 A HN 0.429 nan 8.150 nan 0.000 0.464 304 G N -2.726 105.997 108.800 -0.128 0.000 2.147 304 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.244 304 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.244 304 G C -0.310 174.763 174.900 0.288 0.000 1.005 304 G CA 0.297 45.436 45.100 0.065 0.000 0.713 304 G HN 0.359 nan 8.290 nan 0.000 0.515 305 W N 0.687 122.002 121.300 0.026 0.000 2.512 305 W HA 0.688 5.347 4.660 -0.002 0.000 0.335 305 W C 0.658 177.199 176.519 0.038 0.000 1.088 305 W CA -1.734 55.631 57.345 0.035 0.000 1.236 305 W CB 0.846 30.333 29.460 0.046 0.000 1.307 305 W HN -0.004 nan 8.180 nan 0.000 0.567 306 K N 2.059 122.607 120.400 0.247 0.000 2.098 306 K HA 0.279 4.596 4.320 -0.004 0.000 0.257 306 K C 1.244 177.949 176.600 0.174 0.000 0.999 306 K CA -0.646 55.734 56.287 0.156 0.000 0.924 306 K CB 1.347 33.901 32.500 0.091 0.000 1.028 306 K HN 0.322 nan 8.250 nan 0.000 0.466 307 I N 1.116 121.775 120.570 0.149 0.000 2.264 307 I HA -0.223 3.945 4.170 -0.004 0.000 0.248 307 I C 2.104 178.328 176.117 0.180 0.000 1.111 307 I CA 1.595 63.008 61.300 0.189 0.000 1.382 307 I CB -0.343 37.732 38.000 0.124 0.000 1.060 307 I HN 0.905 nan 8.210 nan 0.000 0.418 308 G N -0.119 108.748 108.800 0.112 0.000 2.559 308 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.216 308 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.216 308 G C 1.137 176.052 174.900 0.024 0.000 1.126 308 G CA 0.499 45.644 45.100 0.075 0.000 0.778 308 G HN 0.298 nan 8.290 nan 0.000 0.543 309 D N 0.187 120.587 120.400 -0.001 0.000 2.277 309 D HA 0.030 4.667 4.640 -0.004 0.000 0.208 309 D C 1.285 177.475 176.300 -0.184 0.000 0.962 309 D CA 0.071 53.993 54.000 -0.129 0.000 0.865 309 D CB 0.101 40.759 40.800 -0.237 0.000 0.939 309 D HN 0.241 nan 8.370 nan 0.000 0.510 310 L N 1.655 122.843 121.223 -0.059 0.000 2.455 310 L HA 0.031 4.368 4.340 -0.004 0.000 0.272 310 L C 1.201 178.031 176.870 -0.066 0.000 1.174 310 L CA -0.014 54.795 54.840 -0.051 0.000 0.869 310 L CB 0.814 42.922 42.059 0.081 0.000 1.130 310 L HN -0.170 nan 8.230 nan 0.000 0.474 311 D N 2.367 122.709 120.400 -0.096 0.000 2.338 311 D HA 0.169 4.806 4.640 -0.004 0.000 0.208 311 D C -0.034 176.220 176.300 -0.076 0.000 0.997 311 D CA 0.639 54.591 54.000 -0.080 0.000 0.880 311 D CB 0.917 41.664 40.800 -0.088 0.000 0.980 311 D HN 0.152 nan 8.370 nan 0.000 0.509 312 L N 0.287 121.461 121.223 -0.081 0.000 2.465 312 L HA 0.434 4.771 4.340 -0.004 0.000 0.257 312 L C -1.654 175.129 176.870 -0.144 0.000 0.988 312 L CA -0.799 53.980 54.840 -0.100 0.000 0.827 312 L CB 2.686 44.706 42.059 -0.065 0.000 1.397 312 L HN -0.337 nan 8.230 nan 0.000 0.410 313 V N 2.652 122.433 119.914 -0.222 0.000 2.733 313 V HA 0.544 4.662 4.120 -0.004 0.000 0.306 313 V C -1.155 174.793 176.094 -0.244 0.000 1.084 313 V CA -0.691 61.407 62.300 -0.335 0.000 0.905 313 V CB 2.119 33.468 31.823 -0.789 0.000 1.010 313 V HN 0.651 nan 8.190 nan 0.000 0.424 314 E N 3.220 123.327 120.200 -0.156 0.000 2.102 314 E HA 0.633 4.981 4.350 -0.004 0.000 0.263 314 E C -0.446 176.121 176.600 -0.055 0.000 0.894 314 E CA -0.300 56.053 56.400 -0.078 0.000 0.746 314 E CB 2.035 31.727 29.700 -0.013 0.000 1.129 314 E HN 0.775 nan 8.360 nan 0.000 0.416 315 A N 4.167 126.966 122.820 -0.036 0.000 2.277 315 A HA 0.291 4.609 4.320 -0.004 0.000 0.318 315 A C 0.159 177.784 177.584 0.068 0.000 1.339 315 A CA -0.773 51.304 52.037 0.068 0.000 0.875 315 A CB 0.182 19.287 19.000 0.175 0.000 1.158 315 A HN 0.483 nan 8.150 nan 0.000 0.514 316 N N 1.839 120.562 118.700 0.038 0.000 2.412 316 N HA 0.010 4.748 4.740 -0.004 0.000 0.254 316 N C -0.143 175.354 175.510 -0.023 0.000 1.232 316 N CA 0.719 53.755 53.050 -0.024 0.000 0.880 316 N CB 0.409 38.849 38.487 -0.080 0.000 1.076 316 N HN 0.621 nan 8.380 nan 0.000 0.458 317 E N 2.589 122.765 120.200 -0.041 0.000 2.069 317 E HA 0.220 4.568 4.350 -0.004 0.000 0.254 317 E C 0.425 176.946 176.600 -0.132 0.000 1.088 317 E CA -0.459 55.949 56.400 0.013 0.000 1.017 317 E CB 0.279 30.072 29.700 0.154 0.000 1.226 317 E HN 0.677 nan 8.360 nan 0.000 0.458 318 A N 2.726 125.446 122.820 -0.167 0.000 1.877 318 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 318 A C 0.327 177.502 177.584 -0.682 0.000 1.186 318 A CA 1.181 53.024 52.037 -0.323 0.000 0.620 318 A CB 0.043 19.037 19.000 -0.010 0.000 0.822 318 A HN 0.429 nan 8.150 nan 0.000 0.443 319 F N -4.271 115.682 119.950 0.006 0.000 2.608 319 F HA 0.563 5.087 4.527 -0.005 0.000 0.309 319 F C 1.026 176.782 175.800 -0.074 0.000 1.103 319 F CA -0.486 57.515 58.000 0.003 0.000 0.954 319 F CB 1.480 40.463 39.000 -0.027 0.000 1.267 319 F HN 0.063 nan 8.300 nan 0.000 0.444 320 A N 1.818 124.705 122.820 0.111 0.000 1.927 320 A HA -0.155 4.162 4.320 -0.004 0.000 0.220 320 A C 2.247 179.663 177.584 -0.281 0.000 1.185 320 A CA 2.551 54.498 52.037 -0.150 0.000 0.639 320 A CB -1.086 17.962 19.000 0.080 0.000 0.820 320 A HN 0.972 nan 8.150 nan 0.000 0.451 321 A N 0.047 122.818 122.820 -0.082 0.000 1.883 321 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 321 A C 2.159 179.622 177.584 -0.201 0.000 1.186 321 A CA 2.326 54.289 52.037 -0.122 0.000 0.624 321 A CB -0.664 18.287 19.000 -0.082 0.000 0.822 321 A HN 0.764 nan 8.150 nan 0.000 0.444 322 Q N -0.266 119.455 119.800 -0.131 0.000 2.083 322 Q HA 0.233 4.570 4.340 -0.004 0.000 0.198 322 Q C 1.914 177.774 176.000 -0.234 0.000 0.969 322 Q CA 1.966 57.669 55.803 -0.168 0.000 0.838 322 Q CB -0.994 27.729 28.738 -0.025 0.000 0.900 322 Q HN 0.450 nan 8.270 nan 0.000 0.436 323 A N 0.582 123.257 122.820 -0.241 0.000 1.908 323 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 323 A C 2.354 179.731 177.584 -0.345 0.000 1.181 323 A CA 1.457 53.334 52.037 -0.265 0.000 0.627 323 A CB -1.225 17.583 19.000 -0.320 0.000 0.818 323 A HN 0.614 nan 8.150 nan 0.000 0.445 324 C N -1.130 117.857 119.300 -0.522 0.000 2.432 324 C HA 0.035 4.492 4.460 -0.004 0.000 0.277 324 C C 3.335 178.138 174.990 -0.310 0.000 1.249 324 C CA 0.781 59.583 59.018 -0.361 0.000 1.725 324 C CB -1.399 26.148 27.740 -0.321 0.000 2.028 324 C HN 0.716 nan 8.230 nan 0.000 0.477 325 A N 0.314 122.843 122.820 -0.484 0.000 1.892 325 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 325 A C 2.292 179.398 177.584 -0.797 0.000 1.188 325 A CA 2.495 53.965 52.037 -0.946 0.000 0.631 325 A CB -0.880 17.318 19.000 -1.335 0.000 0.822 325 A HN 0.380 nan 8.150 nan 0.000 0.447 326 V N 0.800 120.433 119.914 -0.468 0.000 2.295 326 V HA -0.251 3.866 4.120 -0.004 0.000 0.246 326 V C 2.300 178.254 176.094 -0.234 0.000 1.049 326 V CA 2.151 64.275 62.300 -0.294 0.000 1.024 326 V CB -1.011 30.752 31.823 -0.100 0.000 0.648 326 V HN 0.558 nan 8.190 nan 0.000 0.447 327 N N 0.176 118.838 118.700 -0.064 0.000 2.166 327 N HA -0.181 4.557 4.740 -0.004 0.000 0.186 327 N C 1.810 177.277 175.510 -0.070 0.000 1.019 327 N CA 1.420 54.511 53.050 0.068 0.000 0.856 327 N CB -0.314 38.315 38.487 0.237 0.000 0.993 327 N HN 0.482 nan 8.380 nan 0.000 0.426 328 K N 0.822 121.167 120.400 -0.092 0.000 2.026 328 K HA -0.109 4.209 4.320 -0.004 0.000 0.208 328 K C 1.707 178.319 176.600 0.020 0.000 1.048 328 K CA 1.345 57.630 56.287 -0.002 0.000 0.929 328 K CB -0.088 32.452 32.500 0.067 0.000 0.713 328 K HN 0.135 nan 8.250 nan 0.000 0.439 329 D N 0.310 120.694 120.400 -0.028 0.000 2.084 329 D HA -0.159 4.478 4.640 -0.004 0.000 0.196 329 D C 1.962 178.189 176.300 -0.122 0.000 0.985 329 D CA 1.164 55.194 54.000 0.051 0.000 0.826 329 D CB 0.083 40.943 40.800 0.100 0.000 0.978 329 D HN 0.214 nan 8.370 nan 0.000 0.456 330 L N 0.077 121.096 121.223 -0.339 0.000 2.141 330 L HA -0.009 4.329 4.340 -0.004 0.000 0.209 330 L C 1.952 178.562 176.870 -0.434 0.000 1.094 330 L CA 0.984 55.489 54.840 -0.557 0.000 0.763 330 L CB -0.560 40.760 42.059 -1.232 0.000 0.908 330 L HN 0.318 nan 8.230 nan 0.000 0.437 331 G N -0.349 108.255 108.800 -0.328 0.000 2.179 331 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.257 331 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.257 331 G C -0.084 174.840 174.900 0.039 0.000 1.010 331 G CA 0.266 45.314 45.100 -0.086 0.000 0.736 331 G HN 0.392 nan 8.290 nan 0.000 0.513 332 W N 0.160 121.483 121.300 0.039 0.000 2.112 332 W HA 0.580 5.237 4.660 -0.005 0.000 0.349 332 W C 0.176 176.716 176.519 0.034 0.000 1.289 332 W CA -2.296 55.071 57.345 0.037 0.000 1.256 332 W CB 0.242 29.726 29.460 0.041 0.000 1.148 332 W HN 0.103 nan 8.180 nan 0.000 0.590 333 D N 3.953 124.527 120.400 0.291 0.000 2.479 333 D HA -0.048 4.590 4.640 -0.004 0.000 0.257 333 D C -0.846 175.537 176.300 0.138 0.000 1.230 333 D CA -1.112 52.986 54.000 0.162 0.000 0.912 333 D CB 0.955 41.806 40.800 0.086 0.000 1.130 333 D HN 0.158 nan 8.370 nan 0.000 0.515 334 P HA -0.169 nan 4.420 nan 0.000 0.221 334 P C 1.211 178.534 177.300 0.038 0.000 1.145 334 P CA 0.827 64.004 63.100 0.129 0.000 0.795 334 P CB 0.054 31.844 31.700 0.149 0.000 0.775 335 S N 0.370 116.084 115.700 0.023 0.000 2.474 335 S HA -0.094 4.373 4.470 -0.004 0.000 0.235 335 S C 1.828 176.404 174.600 -0.039 0.000 0.997 335 S CA 0.619 58.814 58.200 -0.009 0.000 0.949 335 S CB -1.443 61.756 63.200 -0.002 0.000 0.766 335 S HN 0.375 nan 8.310 nan 0.000 0.517 336 I N -0.576 119.960 120.570 -0.057 0.000 3.861 336 I HA 0.424 4.592 4.170 -0.004 0.000 0.329 336 I C -0.699 175.316 176.117 -0.169 0.000 1.321 336 I CA -0.427 60.813 61.300 -0.100 0.000 1.126 336 I CB 0.199 38.142 38.000 -0.094 0.000 1.018 336 I HN 0.000 nan 8.210 nan 0.000 0.407 337 V N 2.582 122.400 119.914 -0.161 0.000 2.417 337 V HA 0.356 4.474 4.120 -0.004 0.000 0.291 337 V C -0.006 176.025 176.094 -0.106 0.000 1.024 337 V CA -0.635 61.541 62.300 -0.208 0.000 0.861 337 V CB 0.997 32.688 31.823 -0.220 0.000 0.985 337 V HN 0.496 nan 8.190 nan 0.000 0.436 338 N N 2.606 121.252 118.700 -0.091 0.000 2.714 338 N HA -0.155 4.582 4.740 -0.004 0.000 0.252 338 N C 1.019 176.498 175.510 -0.052 0.000 1.014 338 N CA 0.866 53.889 53.050 -0.045 0.000 0.735 338 N CB -1.053 37.419 38.487 -0.025 0.000 0.924 338 N HN 0.490 nan 8.380 nan 0.000 0.540 339 V N -0.294 119.586 119.914 -0.056 0.000 2.439 339 V HA -0.251 3.866 4.120 -0.004 0.000 0.253 339 V C 1.552 177.610 176.094 -0.059 0.000 1.074 339 V CA 1.972 64.236 62.300 -0.060 0.000 1.076 339 V CB -0.126 31.662 31.823 -0.060 0.000 0.664 339 V HN 0.517 nan 8.190 nan 0.000 0.461 340 N N -0.124 118.559 118.700 -0.028 0.000 2.273 340 N HA 0.345 5.082 4.740 -0.004 0.000 0.231 340 N C 0.583 176.153 175.510 0.100 0.000 1.134 340 N CA 0.909 53.943 53.050 -0.028 0.000 0.856 340 N CB 0.827 39.267 38.487 -0.079 0.000 1.068 340 N HN 0.551 nan 8.380 nan 0.000 0.510 341 G N -0.943 107.875 108.800 0.031 0.000 2.795 341 G HA2 0.102 4.060 3.960 -0.004 0.000 0.664 341 G HA3 0.102 4.060 3.960 -0.004 0.000 0.664 341 G C -0.163 174.761 174.900 0.041 0.000 1.381 341 G CA -0.557 44.555 45.100 0.019 0.000 0.853 341 G HN 0.505 nan 8.290 nan 0.000 0.545 342 G N -2.338 106.465 108.800 0.005 0.000 2.975 342 G HA2 0.821 4.779 3.960 -0.004 0.000 0.291 342 G HA3 0.821 4.779 3.960 -0.004 0.000 0.291 342 G C 1.034 175.943 174.900 0.016 0.000 1.334 342 G CA 0.995 46.104 45.100 0.016 0.000 0.843 342 G HN 2.048 nan 8.290 nan 0.000 0.548 343 A N -0.777 122.044 122.820 0.001 0.000 2.121 343 A HA 0.109 4.426 4.320 -0.004 0.000 0.218 343 A C 2.215 179.842 177.584 0.071 0.000 1.154 343 A CA 1.144 53.178 52.037 -0.005 0.000 0.679 343 A CB -0.572 18.342 19.000 -0.143 0.000 0.795 343 A HN 0.505 nan 8.150 nan 0.000 0.458 344 I N -0.584 120.031 120.570 0.074 0.000 2.226 344 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 344 I C 2.857 179.030 176.117 0.094 0.000 1.100 344 I CA 1.266 62.631 61.300 0.108 0.000 1.374 344 I CB -0.222 37.842 38.000 0.107 0.000 1.057 344 I HN 0.382 nan 8.210 nan 0.000 0.413 345 A N 0.531 123.370 122.820 0.032 0.000 1.887 345 A HA 0.045 4.362 4.320 -0.004 0.000 0.212 345 A C 2.203 179.821 177.584 0.055 0.000 1.198 345 A CA 0.837 52.850 52.037 -0.041 0.000 0.628 345 A CB -0.518 18.453 19.000 -0.049 0.000 0.847 345 A HN 0.292 nan 8.150 nan 0.000 0.449 346 I N -1.023 119.601 120.570 0.090 0.000 2.406 346 I HA 0.226 4.393 4.170 -0.004 0.000 0.249 346 I C 1.268 177.500 176.117 0.191 0.000 1.122 346 I CA 1.055 62.394 61.300 0.064 0.000 1.431 346 I CB -0.174 37.780 38.000 -0.076 0.000 1.087 346 I HN 0.521 nan 8.210 nan 0.000 0.424 347 G N 0.046 108.976 108.800 0.216 0.000 2.515 347 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.686 347 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.686 347 G C -1.115 173.814 174.900 0.049 0.000 1.274 347 G CA -0.821 44.310 45.100 0.052 0.000 0.874 347 G HN 0.256 nan 8.290 nan 0.000 0.631 348 H N 1.374 120.369 119.070 -0.125 0.000 2.448 348 H HA 0.518 5.072 4.556 -0.004 0.000 0.237 348 H C -2.315 172.960 175.328 -0.088 0.000 1.391 348 H CA -2.169 53.823 56.048 -0.092 0.000 1.477 348 H CB 1.246 30.943 29.762 -0.108 0.000 1.520 348 H HN 0.395 nan 8.280 nan 0.000 0.502 349 P HA 0.069 nan 4.420 nan 0.000 0.268 349 P C 1.359 178.614 177.300 -0.076 0.000 1.541 349 P CA -0.024 63.052 63.100 -0.040 0.000 1.093 349 P CB 0.241 31.939 31.700 -0.003 0.000 1.551 350 I N 2.486 122.909 120.570 -0.245 0.000 2.151 350 I HA -0.353 3.814 4.170 -0.004 0.000 0.236 350 I C 2.520 178.594 176.117 -0.071 0.000 1.000 350 I CA 2.383 63.514 61.300 -0.281 0.000 1.285 350 I CB -1.484 36.365 38.000 -0.252 0.000 0.994 350 I HN 0.309 nan 8.210 nan 0.000 0.396 351 G N -0.413 108.354 108.800 -0.056 0.000 2.470 351 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.220 351 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.220 351 G C 1.636 176.527 174.900 -0.015 0.000 1.121 351 G CA 0.813 45.896 45.100 -0.027 0.000 0.766 351 G HN 0.586 nan 8.290 nan 0.000 0.553 352 A N -0.028 122.786 122.820 -0.010 0.000 2.095 352 A HA 0.360 4.677 4.320 -0.004 0.000 0.212 352 A C 2.496 180.098 177.584 0.030 0.000 1.162 352 A CA 1.365 53.400 52.037 -0.003 0.000 0.753 352 A CB -0.127 18.863 19.000 -0.016 0.000 0.840 352 A HN 0.216 nan 8.150 nan 0.000 0.468 353 S N 0.054 115.801 115.700 0.078 0.000 2.382 353 S HA -0.088 4.380 4.470 -0.004 0.000 0.228 353 S C 2.033 176.673 174.600 0.066 0.000 1.027 353 S CA 1.215 59.481 58.200 0.109 0.000 0.991 353 S CB -0.409 62.942 63.200 0.252 0.000 0.823 353 S HN 0.750 nan 8.310 nan 0.000 0.469 354 G N 0.904 109.742 108.800 0.063 0.000 2.422 354 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.218 354 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.218 354 G C 1.441 176.359 174.900 0.031 0.000 1.146 354 G CA 0.940 46.068 45.100 0.046 0.000 0.769 354 G HN 0.582 nan 8.290 nan 0.000 0.547 355 A N -0.041 122.790 122.820 0.019 0.000 1.975 355 A HA 0.210 4.527 4.320 -0.004 0.000 0.215 355 A C 2.348 179.952 177.584 0.033 0.000 1.170 355 A CA 1.179 53.225 52.037 0.015 0.000 0.656 355 A CB -0.302 18.695 19.000 -0.005 0.000 0.821 355 A HN 0.197 nan 8.150 nan 0.000 0.449 356 R N 0.924 121.442 120.500 0.031 0.000 2.094 356 R HA -0.178 4.159 4.340 -0.004 0.000 0.239 356 R C 2.028 178.355 176.300 0.045 0.000 1.137 356 R CA 2.242 58.361 56.100 0.032 0.000 0.943 356 R CB -0.813 29.499 30.300 0.021 0.000 0.850 356 R HN 0.748 nan 8.270 nan 0.000 0.433 357 I N -1.728 118.867 120.570 0.040 0.000 2.676 357 I HA -0.133 4.035 4.170 -0.004 0.000 0.259 357 I C 2.320 178.473 176.117 0.060 0.000 1.194 357 I CA 0.958 62.286 61.300 0.047 0.000 1.473 357 I CB -0.294 37.723 38.000 0.029 0.000 1.096 357 I HN 0.066 nan 8.210 nan 0.000 0.443 358 L N 1.350 122.607 121.223 0.057 0.000 2.017 358 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 358 L C 2.459 179.380 176.870 0.086 0.000 1.073 358 L CA 1.723 56.596 54.840 0.056 0.000 0.745 358 L CB -0.614 41.468 42.059 0.039 0.000 0.894 358 L HN 0.433 nan 8.230 nan 0.000 0.432 359 N N -0.804 117.970 118.700 0.124 0.000 2.043 359 N HA -0.191 4.547 4.740 -0.004 0.000 0.193 359 N C 1.547 177.241 175.510 0.307 0.000 1.037 359 N CA 2.232 55.425 53.050 0.238 0.000 0.851 359 N CB -0.136 38.484 38.487 0.221 0.000 1.027 359 N HN 0.380 nan 8.380 nan 0.000 0.422 360 T N 2.747 117.431 114.554 0.216 0.000 2.759 360 T HA -0.106 4.241 4.350 -0.004 0.000 0.269 360 T C 1.962 176.763 174.700 0.168 0.000 1.042 360 T CA 0.495 62.730 62.100 0.224 0.000 1.140 360 T CB -0.218 68.769 68.868 0.197 0.000 0.864 360 T HN 0.200 nan 8.240 nan 0.000 0.455 361 L N 0.540 121.828 121.223 0.108 0.000 1.994 361 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 361 L C 2.416 179.313 176.870 0.045 0.000 1.071 361 L CA 1.665 56.539 54.840 0.058 0.000 0.745 361 L CB -0.487 41.595 42.059 0.037 0.000 0.892 361 L HN 0.316 nan 8.230 nan 0.000 0.431 362 L N -1.175 120.063 121.223 0.026 0.000 2.012 362 L HA -0.278 4.059 4.340 -0.004 0.000 0.210 362 L C 2.496 179.272 176.870 -0.157 0.000 1.073 362 L CA 1.511 56.288 54.840 -0.106 0.000 0.748 362 L CB -0.578 41.346 42.059 -0.225 0.000 0.891 362 L HN 0.168 nan 8.230 nan 0.000 0.431 363 F N -0.158 119.808 119.950 0.028 0.000 2.293 363 F HA -0.136 4.389 4.527 -0.004 0.000 0.297 363 F C 2.585 178.388 175.800 0.006 0.000 1.089 363 F CA 1.087 59.100 58.000 0.023 0.000 1.377 363 F CB -0.207 38.816 39.000 0.038 0.000 1.051 363 F HN 0.046 nan 8.300 nan 0.000 0.511 364 E N 0.518 120.814 120.200 0.160 0.000 2.072 364 E HA -0.193 4.154 4.350 -0.004 0.000 0.191 364 E C 2.158 178.774 176.600 0.026 0.000 0.985 364 E CA 1.479 57.919 56.400 0.067 0.000 0.801 364 E CB -0.300 29.423 29.700 0.038 0.000 0.750 364 E HN 0.322 nan 8.360 nan 0.000 0.452 365 M N 0.234 119.840 119.600 0.009 0.000 2.073 365 M HA -0.230 4.247 4.480 -0.004 0.000 0.258 365 M C 2.451 178.741 176.300 -0.018 0.000 1.070 365 M CA 2.160 57.451 55.300 -0.014 0.000 1.103 365 M CB -0.366 32.220 32.600 -0.023 0.000 1.321 365 M HN 0.042 nan 8.290 nan 0.000 0.405 366 K N 0.699 121.083 120.400 -0.027 0.000 2.063 366 K HA -0.237 4.080 4.320 -0.004 0.000 0.208 366 K C 2.039 178.644 176.600 0.009 0.000 1.048 366 K CA 1.999 58.273 56.287 -0.022 0.000 0.928 366 K CB -0.141 32.328 32.500 -0.052 0.000 0.713 366 K HN 0.377 nan 8.250 nan 0.000 0.442 367 R N 0.842 121.362 120.500 0.033 0.000 2.090 367 R HA -0.119 4.219 4.340 -0.004 0.000 0.228 367 R C 2.080 178.383 176.300 0.005 0.000 1.110 367 R CA 1.641 57.759 56.100 0.030 0.000 0.973 367 R CB -0.372 29.954 30.300 0.043 0.000 0.869 367 R HN 0.243 nan 8.270 nan 0.000 0.440 368 R N -0.304 120.193 120.500 -0.004 0.000 2.300 368 R HA 0.255 4.592 4.340 -0.004 0.000 0.199 368 R C 0.658 176.948 176.300 -0.018 0.000 0.920 368 R CA 0.502 56.593 56.100 -0.015 0.000 1.046 368 R CB 0.159 30.445 30.300 -0.023 0.000 0.984 368 R HN 0.321 nan 8.270 nan 0.000 0.493 369 G N 0.733 109.524 108.800 -0.016 0.000 2.225 369 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.264 369 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.264 369 G C 0.171 175.054 174.900 -0.028 0.000 1.060 369 G CA 0.027 45.115 45.100 -0.020 0.000 0.833 369 G HN 0.688 nan 8.290 nan 0.000 0.498 370 A N -0.756 122.045 122.820 -0.031 0.000 2.425 370 A HA 0.721 5.039 4.320 -0.004 0.000 0.249 370 A C 1.315 178.873 177.584 -0.044 0.000 1.084 370 A CA 0.777 52.789 52.037 -0.042 0.000 0.781 370 A CB 0.345 19.320 19.000 -0.042 0.000 1.019 370 A HN 0.571 nan 8.150 nan 0.000 0.490 371 R N 0.820 121.280 120.500 -0.066 0.000 2.087 371 R HA 0.087 4.425 4.340 -0.004 0.000 0.216 371 R C -0.107 176.144 176.300 -0.081 0.000 1.114 371 R CA 0.865 56.922 56.100 -0.071 0.000 1.002 371 R CB 0.021 30.260 30.300 -0.102 0.000 0.903 371 R HN 0.654 nan 8.270 nan 0.000 0.445 372 K N 0.456 120.763 120.400 -0.155 0.000 2.292 372 K HA 0.509 4.826 4.320 -0.004 0.000 0.257 372 K C -0.626 175.949 176.600 -0.042 0.000 0.940 372 K CA -0.566 55.594 56.287 -0.212 0.000 0.811 372 K CB 2.329 34.399 32.500 -0.718 0.000 1.120 372 K HN 0.124 nan 8.250 nan 0.000 0.428 373 G N 1.741 110.624 108.800 0.137 0.000 2.642 373 G HA2 0.720 4.678 3.960 -0.004 0.000 0.293 373 G HA3 0.720 4.678 3.960 -0.004 0.000 0.293 373 G C -1.934 173.094 174.900 0.214 0.000 1.341 373 G CA -0.682 44.488 45.100 0.117 0.000 0.916 373 G HN 0.506 nan 8.290 nan 0.000 0.474 374 L N 0.061 121.352 121.223 0.114 0.000 2.445 374 L HA 0.886 5.223 4.340 -0.004 0.000 0.262 374 L C -0.695 176.203 176.870 0.047 0.000 0.974 374 L CA -0.922 53.993 54.840 0.126 0.000 0.822 374 L CB 2.173 44.347 42.059 0.192 0.000 1.339 374 L HN 0.896 nan 8.230 nan 0.000 0.409 375 A N 2.494 125.362 122.820 0.080 0.000 2.343 375 A HA 0.777 5.094 4.320 -0.004 0.000 0.308 375 A C -0.772 176.873 177.584 0.103 0.000 1.092 375 A CA -0.388 51.687 52.037 0.064 0.000 0.751 375 A CB 1.852 20.889 19.000 0.062 0.000 1.203 375 A HN 0.650 nan 8.150 nan 0.000 0.452 376 T N 1.676 116.294 114.554 0.105 0.000 2.923 376 T HA 0.685 5.032 4.350 -0.004 0.000 0.311 376 T C -1.704 173.062 174.700 0.110 0.000 1.183 376 T CA -0.289 61.893 62.100 0.137 0.000 1.020 376 T CB 0.623 69.616 68.868 0.208 0.000 1.165 376 T HN 0.595 nan 8.240 nan 0.000 0.482 377 L N 3.143 124.430 121.223 0.107 0.000 2.445 377 L HA 0.644 4.982 4.340 -0.004 0.000 0.262 377 L C 0.353 177.280 176.870 0.096 0.000 0.974 377 L CA -0.930 53.962 54.840 0.087 0.000 0.822 377 L CB 1.756 43.865 42.059 0.083 0.000 1.339 377 L HN 0.946 nan 8.230 nan 0.000 0.409 378 C N 0.912 120.266 119.300 0.090 0.000 2.500 378 C HA 0.855 5.312 4.460 -0.004 0.000 0.367 378 C C 0.033 175.096 174.990 0.122 0.000 1.283 378 C CA -0.842 58.236 59.018 0.099 0.000 2.456 378 C CB 0.082 27.879 27.740 0.095 0.000 2.457 378 C HN 0.681 nan 8.230 nan 0.000 0.632 379 I N 1.199 121.841 120.570 0.119 0.000 2.644 379 I HA 0.470 4.638 4.170 -0.004 0.000 0.291 379 I C 0.756 176.944 176.117 0.118 0.000 1.180 379 I CA -0.265 61.106 61.300 0.118 0.000 1.040 379 I CB 1.699 39.764 38.000 0.108 0.000 1.255 379 I HN 1.064 nan 8.210 nan 0.000 0.422 380 G N 2.577 111.445 108.800 0.113 0.000 2.491 380 G HA2 0.404 4.361 3.960 -0.004 0.000 0.238 380 G HA3 0.404 4.361 3.960 -0.004 0.000 0.238 380 G C 0.955 175.937 174.900 0.136 0.000 1.277 380 G CA 0.582 45.749 45.100 0.113 0.000 0.851 380 G HN 1.272 nan 8.290 nan 0.000 0.573 381 G N -0.430 108.482 108.800 0.188 0.000 2.148 381 G HA2 0.254 4.212 3.960 -0.004 0.000 0.254 381 G HA3 0.254 4.212 3.960 -0.004 0.000 0.254 381 G C 1.128 176.150 174.900 0.204 0.000 0.981 381 G CA 0.875 46.155 45.100 0.300 0.000 0.670 381 G HN 2.734 nan 8.290 nan 0.000 0.528 382 G N -1.288 107.601 108.800 0.148 0.000 2.734 382 G HA2 0.124 4.081 3.960 -0.004 0.000 0.277 382 G HA3 0.124 4.081 3.960 -0.004 0.000 0.277 382 G C -0.152 174.798 174.900 0.083 0.000 1.099 382 G CA 0.810 45.971 45.100 0.100 0.000 1.218 382 G HN 1.256 nan 8.290 nan 0.000 0.554 383 M N -0.672 118.981 119.600 0.089 0.000 2.683 383 M HA 0.722 5.199 4.480 -0.004 0.000 0.274 383 M C 0.308 176.659 176.300 0.085 0.000 1.272 383 M CA -0.309 55.041 55.300 0.083 0.000 0.833 383 M CB 2.551 35.207 32.600 0.094 0.000 1.708 383 M HN 0.808 nan 8.290 nan 0.000 0.463 384 G N 0.179 109.029 108.800 0.084 0.000 2.660 384 G HA2 0.727 4.685 3.960 -0.004 0.000 0.294 384 G HA3 0.727 4.685 3.960 -0.004 0.000 0.294 384 G C -2.310 172.659 174.900 0.114 0.000 1.369 384 G CA -0.621 44.535 45.100 0.092 0.000 0.912 384 G HN 0.580 nan 8.290 nan 0.000 0.479 385 V N -0.323 119.669 119.914 0.131 0.000 2.841 385 V HA 0.927 5.044 4.120 -0.004 0.000 0.310 385 V C -0.610 175.583 176.094 0.164 0.000 1.090 385 V CA -0.002 62.402 62.300 0.172 0.000 0.930 385 V CB 1.691 33.630 31.823 0.193 0.000 1.014 385 V HN 1.811 nan 8.190 nan 0.000 0.425 386 A N 6.536 129.470 122.820 0.189 0.000 2.556 386 A HA 0.968 5.285 4.320 -0.004 0.000 0.294 386 A C -1.119 176.587 177.584 0.204 0.000 1.091 386 A CA -0.647 51.493 52.037 0.173 0.000 0.704 386 A CB 2.156 21.246 19.000 0.151 0.000 1.300 386 A HN 1.291 nan 8.150 nan 0.000 0.406 387 M N 1.036 120.736 119.600 0.167 0.000 2.371 387 M HA 0.523 5.000 4.480 -0.004 0.000 0.287 387 M C -1.955 174.409 176.300 0.108 0.000 1.149 387 M CA -0.246 55.150 55.300 0.160 0.000 0.929 387 M CB 1.735 34.419 32.600 0.139 0.000 1.683 387 M HN 0.715 nan 8.290 nan 0.000 0.470 388 C N 5.087 124.414 119.300 0.046 0.000 2.319 388 C HA 0.720 5.178 4.460 -0.004 0.000 0.335 388 C C -0.428 174.587 174.990 0.043 0.000 1.274 388 C CA -0.750 58.267 59.018 -0.001 0.000 1.806 388 C CB 0.429 27.960 27.740 -0.348 0.000 2.329 388 C HN 0.599 nan 8.230 nan 0.000 0.524 389 I N 2.890 123.574 120.570 0.190 0.000 2.465 389 I HA 0.488 4.655 4.170 -0.004 0.000 0.291 389 I C -0.124 176.190 176.117 0.328 0.000 1.014 389 I CA -0.254 61.155 61.300 0.183 0.000 1.093 389 I CB 1.568 39.634 38.000 0.110 0.000 1.267 389 I HN 0.728 nan 8.210 nan 0.000 0.431 390 E N 3.314 123.679 120.200 0.274 0.000 2.238 390 E HA 0.465 4.812 4.350 -0.004 0.000 0.267 390 E C -0.429 176.238 176.600 0.111 0.000 0.887 390 E CA -0.504 56.045 56.400 0.249 0.000 0.769 390 E CB 1.814 31.722 29.700 0.345 0.000 1.187 390 E HN 0.684 nan 8.360 nan 0.000 0.416 391 S N 3.655 119.391 115.700 0.059 0.000 2.585 391 S HA 0.295 4.763 4.470 -0.004 0.000 0.273 391 S C 0.358 174.973 174.600 0.026 0.000 1.339 391 S CA -0.694 57.519 58.200 0.022 0.000 1.028 391 S CB 0.538 63.736 63.200 -0.002 0.000 0.906 391 S HN 0.481 nan 8.310 nan 0.000 0.528 392 L N 0.000 121.231 121.223 0.014 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.849 54.840 0.016 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502