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 2wl5_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGNPIGAS 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 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.216 58.200 0.027 0.000 1.107 4 S CB 0.000 63.216 63.200 0.027 0.000 0.593 5 I N 4.173 124.759 120.570 0.027 0.000 2.411 5 I HA 0.558 4.728 4.170 -0.000 0.000 0.284 5 I C -0.021 176.107 176.117 0.020 0.000 1.012 5 I CA -0.693 60.620 61.300 0.022 0.000 1.119 5 I CB 1.220 39.234 38.000 0.024 0.000 1.261 5 I HN 0.241 nan 8.210 nan 0.000 0.448 6 V N 4.632 124.554 119.914 0.013 0.000 3.103 6 V HA 0.656 4.776 4.120 -0.000 0.000 0.318 6 V C -0.214 175.880 176.094 0.001 0.000 1.114 6 V CA -0.830 61.476 62.300 0.010 0.000 1.020 6 V CB 2.813 34.641 31.823 0.008 0.000 1.085 6 V HN 0.465 nan 8.190 nan 0.000 0.446 7 I N 2.614 123.180 120.570 -0.005 0.000 2.377 7 I HA 0.441 4.611 4.170 -0.000 0.000 0.282 7 I C 1.553 177.657 176.117 -0.021 0.000 1.091 7 I CA -0.104 61.189 61.300 -0.012 0.000 1.207 7 I CB 1.015 39.007 38.000 -0.014 0.000 1.429 7 I HN 0.929 nan 8.210 nan 0.000 0.491 8 A N 4.682 127.495 122.820 -0.012 0.000 1.884 8 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 8 A C 1.151 178.723 177.584 -0.019 0.000 1.197 8 A CA 2.173 54.202 52.037 -0.012 0.000 0.637 8 A CB -0.258 18.741 19.000 -0.001 0.000 0.827 8 A HN 0.689 nan 8.150 nan 0.000 0.450 9 S N -4.122 111.577 115.700 -0.003 0.000 2.656 9 S HA 0.768 5.237 4.470 -0.000 0.000 0.273 9 S C -0.755 173.880 174.600 0.057 0.000 1.168 9 S CA -0.137 58.074 58.200 0.017 0.000 0.817 9 S CB 1.333 64.561 63.200 0.047 0.000 1.146 9 S HN 1.901 nan 8.310 nan 0.000 0.475 10 A N -0.179 122.731 122.820 0.150 0.000 2.577 10 A HA 0.950 5.270 4.320 -0.000 0.000 0.297 10 A C -0.654 177.102 177.584 0.288 0.000 1.060 10 A CA -0.295 51.859 52.037 0.195 0.000 0.697 10 A CB 0.868 19.988 19.000 0.199 0.000 1.281 10 A HN 2.175 nan 8.150 nan 0.000 0.402 11 A N 1.225 124.130 122.820 0.141 0.000 2.569 11 A HA 1.052 5.372 4.320 -0.000 0.000 0.290 11 A C -0.509 177.081 177.584 0.011 0.000 1.136 11 A CA -0.367 51.705 52.037 0.058 0.000 0.710 11 A CB 1.494 20.521 19.000 0.044 0.000 1.303 11 A HN 2.020 nan 8.150 nan 0.000 0.413 12 R N -0.624 119.856 120.500 -0.033 0.000 2.594 12 R HA 0.607 4.947 4.340 -0.000 0.000 0.265 12 R C -0.483 175.793 176.300 -0.040 0.000 1.070 12 R CA 0.003 56.079 56.100 -0.039 0.000 0.909 12 R CB 0.762 31.040 30.300 -0.037 0.000 1.243 12 R HN 0.958 nan 8.270 nan 0.000 0.455 13 T N 0.083 114.609 114.554 -0.047 0.000 2.813 13 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 13 T C 0.807 175.521 174.700 0.023 0.000 1.036 13 T CA -0.190 61.901 62.100 -0.015 0.000 1.044 13 T CB 0.914 69.704 68.868 -0.129 0.000 0.993 13 T HN 0.798 nan 8.240 nan 0.000 0.535 14 A N 1.600 124.478 122.820 0.097 0.000 2.466 14 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 14 A C 0.486 178.140 177.584 0.116 0.000 1.074 14 A CA -0.727 51.344 52.037 0.056 0.000 0.774 14 A CB -0.177 18.861 19.000 0.064 0.000 1.015 14 A HN 0.894 nan 8.150 nan 0.000 0.498 15 V N 1.985 121.906 119.914 0.012 0.000 2.572 15 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 15 V C 1.249 177.357 176.094 0.022 0.000 1.039 15 V CA 0.377 62.697 62.300 0.032 0.000 1.055 15 V CB 0.728 32.526 31.823 -0.041 0.000 0.969 15 V HN 1.087 nan 8.190 nan 0.000 0.482 16 G N 3.345 112.172 108.800 0.045 0.000 2.451 16 G HA2 0.507 4.466 3.960 -0.000 0.000 0.303 16 G HA3 0.507 4.466 3.960 -0.000 0.000 0.303 16 G C -0.115 174.729 174.900 -0.092 0.000 1.166 16 G CA -0.418 44.567 45.100 -0.191 0.000 0.884 16 G HN 0.700 nan 8.290 nan 0.000 0.514 17 S N -0.417 115.236 115.700 -0.080 0.000 2.652 17 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 17 S C -0.351 174.281 174.600 0.054 0.000 1.243 17 S CA -0.465 57.744 58.200 0.015 0.000 0.999 17 S CB 1.085 64.370 63.200 0.141 0.000 0.973 17 S HN 0.429 nan 8.310 nan 0.000 0.544 18 F N 2.754 122.650 119.950 -0.091 0.000 2.578 18 F HA 0.120 4.647 4.527 -0.000 0.000 0.381 18 F C 0.968 176.753 175.800 -0.025 0.000 1.069 18 F CA -0.357 57.608 58.000 -0.058 0.000 1.231 18 F CB -0.855 38.117 39.000 -0.046 0.000 1.086 18 F HN 0.608 nan 8.300 nan 0.000 0.564 19 N N 2.256 120.709 118.700 -0.412 0.000 2.708 19 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 19 N C 0.408 175.819 175.510 -0.166 0.000 1.123 19 N CA 1.077 53.912 53.050 -0.358 0.000 0.739 19 N CB -1.348 36.861 38.487 -0.463 0.000 1.113 19 N HN 0.811 nan 8.380 nan 0.000 0.561 20 G N -0.717 108.013 108.800 -0.116 0.000 3.365 20 G HA2 0.567 4.527 3.960 -0.000 0.000 0.185 20 G HA3 0.567 4.527 3.960 -0.000 0.000 0.185 20 G C 1.240 176.036 174.900 -0.173 0.000 1.565 20 G CA 0.547 45.578 45.100 -0.115 0.000 0.984 20 G HN 0.325 nan 8.290 nan 0.000 0.604 21 A N -0.226 122.408 122.820 -0.310 0.000 1.896 21 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 21 A C 1.464 178.813 177.584 -0.391 0.000 1.206 21 A CA 1.999 53.734 52.037 -0.502 0.000 0.647 21 A CB -0.695 17.719 19.000 -0.977 0.000 0.828 21 A HN 0.454 nan 8.150 nan 0.000 0.455 22 F N -1.000 118.932 119.950 -0.030 0.000 2.923 22 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 22 F C 1.766 177.531 175.800 -0.058 0.000 1.196 22 F CA -0.797 57.169 58.000 -0.056 0.000 1.320 22 F CB -0.947 37.967 39.000 -0.142 0.000 0.953 22 F HN 0.234 nan 8.300 nan 0.000 0.505 23 A N 0.736 123.581 122.820 0.042 0.000 1.892 23 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 23 A C 1.812 179.399 177.584 0.006 0.000 1.188 23 A CA 1.867 53.893 52.037 -0.019 0.000 0.631 23 A CB -0.401 18.561 19.000 -0.063 0.000 0.822 23 A HN 0.468 nan 8.150 nan 0.000 0.447 24 N N -0.344 118.377 118.700 0.036 0.000 2.328 24 N HA 0.081 4.821 4.740 -0.000 0.000 0.247 24 N C -0.943 174.593 175.510 0.044 0.000 1.165 24 N CA 0.102 53.171 53.050 0.032 0.000 0.873 24 N CB 0.738 39.241 38.487 0.026 0.000 1.125 24 N HN 0.228 nan 8.380 nan 0.000 0.513 25 T N 2.504 117.087 114.554 0.049 0.000 2.756 25 T HA 0.306 4.655 4.350 -0.000 0.000 0.290 25 T C -2.549 172.093 174.700 -0.097 0.000 0.985 25 T CA -1.381 60.716 62.100 -0.004 0.000 0.955 25 T CB 1.938 70.796 68.868 -0.017 0.000 0.930 25 T HN -0.039 nan 8.240 nan 0.000 0.451 26 P HA 0.133 nan 4.420 nan 0.000 0.264 26 P C 0.738 177.884 177.300 -0.257 0.000 1.193 26 P CA -0.103 62.903 63.100 -0.157 0.000 0.763 26 P CB 0.456 32.035 31.700 -0.202 0.000 0.810 27 A N 4.523 127.263 122.820 -0.134 0.000 1.940 27 A HA -0.285 4.034 4.320 -0.000 0.000 0.221 27 A C 2.009 179.496 177.584 -0.161 0.000 1.190 27 A CA 2.193 54.145 52.037 -0.143 0.000 0.647 27 A CB -1.780 17.187 19.000 -0.054 0.000 0.821 27 A HN 0.808 nan 8.150 nan 0.000 0.457 28 H N -1.006 118.020 119.070 -0.075 0.000 2.421 28 H HA -0.060 4.496 4.556 -0.000 0.000 0.298 28 H C 1.619 176.917 175.328 -0.049 0.000 1.087 28 H CA 1.439 57.453 56.048 -0.057 0.000 1.330 28 H CB -0.514 29.231 29.762 -0.028 0.000 1.388 28 H HN 0.658 nan 8.280 nan 0.000 0.526 29 E N 0.973 120.784 120.200 -0.647 0.000 2.110 29 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 29 E C 2.639 179.149 176.600 -0.150 0.000 0.988 29 E CA 1.123 57.350 56.400 -0.288 0.000 0.804 29 E CB 0.072 29.639 29.700 -0.221 0.000 0.745 29 E HN 0.462 nan 8.360 nan 0.000 0.458 30 L N 0.212 121.182 121.223 -0.422 0.000 2.027 30 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 30 L C 2.657 179.373 176.870 -0.257 0.000 1.074 30 L CA 1.200 55.689 54.840 -0.585 0.000 0.745 30 L CB -0.930 40.715 42.059 -0.689 0.000 0.898 30 L HN 0.221 nan 8.230 nan 0.000 0.433 31 G N 0.066 108.766 108.800 -0.166 0.000 2.491 31 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 31 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 31 G C 1.787 176.667 174.900 -0.033 0.000 1.180 31 G CA 1.124 46.175 45.100 -0.083 0.000 0.774 31 G HN 0.474 nan 8.290 nan 0.000 0.562 32 A N 0.058 122.882 122.820 0.007 0.000 1.892 32 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 32 A C 2.518 180.129 177.584 0.043 0.000 1.188 32 A CA 2.735 54.797 52.037 0.040 0.000 0.631 32 A CB -1.256 17.789 19.000 0.075 0.000 0.822 32 A HN 0.338 nan 8.150 nan 0.000 0.447 33 T N -0.413 114.188 114.554 0.078 0.000 2.597 33 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 33 T C 1.861 176.585 174.700 0.040 0.000 1.053 33 T CA 1.865 64.021 62.100 0.093 0.000 1.165 33 T CB -0.652 68.346 68.868 0.218 0.000 0.863 33 T HN 0.159 nan 8.240 nan 0.000 0.427 34 V N 1.321 121.241 119.914 0.010 0.000 2.252 34 V HA -0.203 3.916 4.120 -0.000 0.000 0.249 34 V C 2.381 178.478 176.094 0.005 0.000 1.056 34 V CA 1.831 64.129 62.300 -0.003 0.000 1.022 34 V CB -0.642 31.162 31.823 -0.031 0.000 0.641 34 V HN 0.501 nan 8.190 nan 0.000 0.445 35 I N -0.167 120.403 120.570 -0.000 0.000 2.127 35 I HA -0.262 3.907 4.170 -0.000 0.000 0.241 35 I C 2.559 178.682 176.117 0.011 0.000 1.075 35 I CA 1.921 63.222 61.300 0.001 0.000 1.334 35 I CB -0.707 37.292 38.000 -0.001 0.000 1.040 35 I HN 0.261 nan 8.210 nan 0.000 0.405 36 S N 0.920 116.629 115.700 0.016 0.000 2.370 36 S HA -0.213 4.256 4.470 -0.000 0.000 0.226 36 S C 2.262 176.874 174.600 0.020 0.000 1.033 36 S CA 1.426 59.637 58.200 0.017 0.000 1.011 36 S CB -0.517 62.694 63.200 0.017 0.000 0.852 36 S HN 0.570 nan 8.310 nan 0.000 0.457 37 A N 1.919 124.753 122.820 0.024 0.000 1.858 37 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 37 A C 2.522 180.129 177.584 0.038 0.000 1.190 37 A CA 1.875 53.931 52.037 0.030 0.000 0.617 37 A CB -1.351 17.668 19.000 0.031 0.000 0.827 37 A HN 0.579 nan 8.150 nan 0.000 0.443 38 V N -1.546 118.391 119.914 0.037 0.000 2.252 38 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 38 V C 2.192 178.306 176.094 0.033 0.000 1.056 38 V CA 2.131 64.456 62.300 0.042 0.000 1.022 38 V CB -1.204 30.637 31.823 0.031 0.000 0.641 38 V HN 0.308 nan 8.190 nan 0.000 0.445 39 L N 0.745 121.983 121.223 0.024 0.000 2.013 39 L HA -0.175 4.164 4.340 -0.000 0.000 0.212 39 L C 2.827 179.711 176.870 0.022 0.000 1.073 39 L CA 2.533 57.385 54.840 0.019 0.000 0.753 39 L CB -1.776 40.292 42.059 0.015 0.000 0.890 39 L HN 0.551 nan 8.230 nan 0.000 0.432 40 E N -0.847 119.367 120.200 0.024 0.000 2.047 40 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 40 E C 2.277 178.897 176.600 0.032 0.000 0.987 40 E CA 0.816 57.231 56.400 0.025 0.000 0.799 40 E CB -0.106 29.609 29.700 0.024 0.000 0.752 40 E HN 0.445 nan 8.360 nan 0.000 0.449 41 R N 0.626 121.153 120.500 0.044 0.000 2.096 41 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 41 R C 2.343 178.670 176.300 0.045 0.000 1.127 41 R CA 1.129 57.264 56.100 0.058 0.000 0.968 41 R CB -0.292 30.064 30.300 0.093 0.000 0.861 41 R HN 0.113 nan 8.270 nan 0.000 0.440 42 A N -0.077 122.764 122.820 0.035 0.000 1.840 42 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 42 A C 1.695 179.290 177.584 0.019 0.000 1.198 42 A CA 1.628 53.679 52.037 0.023 0.000 0.608 42 A CB -0.402 18.608 19.000 0.018 0.000 0.839 42 A HN 0.470 nan 8.150 nan 0.000 0.443 43 G N -2.680 106.131 108.800 0.019 0.000 2.164 43 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.154 43 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.154 43 G C 0.019 174.926 174.900 0.013 0.000 1.014 43 G CA -0.045 45.064 45.100 0.015 0.000 0.683 43 G HN 0.773 nan 8.290 nan 0.000 0.500 44 V N 0.855 120.777 119.914 0.013 0.000 2.904 44 V HA 0.781 4.901 4.120 -0.000 0.000 0.305 44 V C 0.937 177.038 176.094 0.012 0.000 1.067 44 V CA 0.024 62.331 62.300 0.012 0.000 1.044 44 V CB 1.671 33.501 31.823 0.011 0.000 1.050 44 V HN 1.070 nan 8.190 nan 0.000 0.475 45 A N 2.250 125.076 122.820 0.011 0.000 2.305 45 A HA 0.714 5.034 4.320 -0.000 0.000 0.322 45 A C 1.227 178.817 177.584 0.010 0.000 1.187 45 A CA 0.078 52.121 52.037 0.010 0.000 0.825 45 A CB 1.115 20.120 19.000 0.009 0.000 1.164 45 A HN 1.291 nan 8.150 nan 0.000 0.498 46 A N 2.313 125.139 122.820 0.010 0.000 1.997 46 A HA -0.054 4.265 4.320 -0.000 0.000 0.221 46 A C 2.058 179.649 177.584 0.011 0.000 1.172 46 A CA 2.392 54.436 52.037 0.011 0.000 0.645 46 A CB -1.028 17.978 19.000 0.011 0.000 0.813 46 A HN 1.562 nan 8.150 nan 0.000 0.454 47 G N -0.791 108.016 108.800 0.011 0.000 2.625 47 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.214 47 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.214 47 G C 1.063 175.970 174.900 0.012 0.000 1.132 47 G CA 0.735 45.841 45.100 0.011 0.000 0.782 47 G HN 0.737 nan 8.290 nan 0.000 0.538 48 E N -0.277 119.930 120.200 0.011 0.000 2.463 48 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 48 E C -0.177 176.431 176.600 0.014 0.000 1.041 48 E CA -0.320 56.087 56.400 0.012 0.000 0.879 48 E CB 0.958 30.664 29.700 0.011 0.000 0.997 48 E HN 0.155 nan 8.360 nan 0.000 0.478 49 V N 2.330 122.252 119.914 0.014 0.000 2.408 49 V HA 0.010 4.130 4.120 -0.000 0.000 0.267 49 V C 0.898 177.005 176.094 0.022 0.000 1.047 49 V CA 0.067 62.377 62.300 0.016 0.000 0.937 49 V CB 0.894 32.724 31.823 0.013 0.000 0.999 49 V HN 0.185 nan 8.190 nan 0.000 0.472 50 N N 3.440 122.155 118.700 0.026 0.000 2.022 50 N HA -0.057 4.683 4.740 -0.000 0.000 0.194 50 N C 0.640 176.181 175.510 0.052 0.000 1.057 50 N CA 1.276 54.348 53.050 0.036 0.000 0.849 50 N CB 0.260 38.770 38.487 0.039 0.000 1.044 50 N HN 0.804 nan 8.380 nan 0.000 0.424 51 E N -0.667 119.569 120.200 0.060 0.000 2.383 51 E HA 0.439 4.789 4.350 -0.000 0.000 0.275 51 E C -1.840 174.780 176.600 0.033 0.000 0.918 51 E CA -0.637 55.816 56.400 0.088 0.000 0.764 51 E CB 2.028 31.836 29.700 0.180 0.000 1.252 51 E HN -0.225 nan 8.360 nan 0.000 0.449 52 V N 4.102 124.019 119.914 0.004 0.000 2.409 52 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 52 V C -0.410 175.528 176.094 -0.260 0.000 1.020 52 V CA -0.532 61.715 62.300 -0.088 0.000 0.848 52 V CB 1.189 32.977 31.823 -0.059 0.000 0.990 52 V HN 0.530 nan 8.190 nan 0.000 0.430 53 I N 6.299 126.646 120.570 -0.373 0.000 2.382 53 I HA 0.497 4.667 4.170 -0.000 0.000 0.286 53 I C -0.694 175.134 176.117 -0.481 0.000 1.002 53 I CA -0.204 60.665 61.300 -0.718 0.000 1.135 53 I CB 1.480 38.986 38.000 -0.823 0.000 1.288 53 I HN 0.348 nan 8.210 nan 0.000 0.448 54 L N 5.923 126.879 121.223 -0.446 0.000 2.406 54 L HA 0.536 4.875 4.340 -0.000 0.000 0.270 54 L C 0.612 177.349 176.870 -0.221 0.000 0.982 54 L CA -0.623 54.060 54.840 -0.262 0.000 0.843 54 L CB 1.820 43.779 42.059 -0.166 0.000 1.225 54 L HN 0.692 nan 8.230 nan 0.000 0.412 55 G N 2.199 110.887 108.800 -0.187 0.000 2.484 55 G HA2 0.296 4.255 3.960 -0.000 0.000 0.235 55 G HA3 0.296 4.255 3.960 -0.000 0.000 0.235 55 G C -0.684 174.169 174.900 -0.080 0.000 1.282 55 G CA 0.140 45.169 45.100 -0.119 0.000 0.857 55 G HN 0.635 nan 8.290 nan 0.000 0.571 56 Q N 0.726 120.497 119.800 -0.048 0.000 2.507 56 Q HA 0.192 4.532 4.340 -0.000 0.000 0.248 56 Q C -0.428 175.563 176.000 -0.015 0.000 0.941 56 Q CA -0.683 55.101 55.803 -0.032 0.000 1.003 56 Q CB 1.670 30.391 28.738 -0.028 0.000 1.517 56 Q HN 0.322 nan 8.270 nan 0.000 0.443 57 V N 3.839 123.744 119.914 -0.015 0.000 3.125 57 V HA 0.121 4.240 4.120 -0.000 0.000 0.249 57 V C 0.641 176.731 176.094 -0.008 0.000 1.113 57 V CA 0.728 63.021 62.300 -0.011 0.000 1.106 57 V CB 0.333 32.147 31.823 -0.016 0.000 0.768 57 V HN 0.656 nan 8.190 nan 0.000 0.468 58 L N 1.625 122.844 121.223 -0.006 0.000 2.637 58 L HA 0.338 4.677 4.340 -0.000 0.000 0.241 58 L C -2.171 174.705 176.870 0.010 0.000 1.398 58 L CA -0.705 54.135 54.840 0.000 0.000 0.895 58 L CB 1.112 43.172 42.059 0.001 0.000 1.183 58 L HN 0.209 nan 8.230 nan 0.000 0.497 59 P HA 0.134 nan 4.420 nan 0.000 0.268 59 P C 0.653 177.969 177.300 0.026 0.000 1.329 59 P CA -0.019 63.094 63.100 0.022 0.000 0.899 59 P CB 0.495 32.207 31.700 0.020 0.000 1.378 60 A N 0.921 123.755 122.820 0.024 0.000 2.548 60 A HA 0.412 4.732 4.320 -0.000 0.000 0.247 60 A C 1.612 179.217 177.584 0.034 0.000 1.067 60 A CA 0.848 52.901 52.037 0.027 0.000 0.757 60 A CB -1.183 17.831 19.000 0.025 0.000 0.996 60 A HN 0.392 nan 8.150 nan 0.000 0.504 61 G N 1.495 110.315 108.800 0.033 0.000 2.159 61 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 61 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 61 G C 0.655 175.579 174.900 0.041 0.000 0.977 61 G CA 0.790 45.912 45.100 0.037 0.000 0.652 61 G HN 0.916 nan 8.290 nan 0.000 0.531 62 E N 0.187 120.413 120.200 0.043 0.000 2.478 62 E HA 0.415 4.765 4.350 -0.000 0.000 0.194 62 E C 1.392 178.007 176.600 0.025 0.000 1.045 62 E CA 1.003 57.439 56.400 0.059 0.000 0.868 62 E CB -0.060 29.690 29.700 0.083 0.000 0.885 62 E HN 1.715 nan 8.360 nan 0.000 0.505 63 G N 0.946 109.752 108.800 0.011 0.000 2.661 63 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.685 63 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.685 63 G C -0.852 174.036 174.900 -0.019 0.000 1.298 63 G CA -0.572 44.522 45.100 -0.010 0.000 0.855 63 G HN 0.238 nan 8.290 nan 0.000 0.560 64 Q N 0.341 120.128 119.800 -0.021 0.000 2.320 64 Q HA 0.116 4.456 4.340 -0.000 0.000 0.311 64 Q C 1.086 177.072 176.000 -0.023 0.000 1.083 64 Q CA 0.964 56.757 55.803 -0.015 0.000 1.001 64 Q CB 0.094 28.824 28.738 -0.014 0.000 1.074 64 Q HN 0.918 nan 8.270 nan 0.000 0.379 65 N N 3.211 121.910 118.700 -0.002 0.000 2.667 65 N HA -0.164 4.575 4.740 -0.000 0.000 0.263 65 N C -2.311 173.187 175.510 -0.019 0.000 1.038 65 N CA 0.135 53.190 53.050 0.008 0.000 0.749 65 N CB -0.266 38.235 38.487 0.024 0.000 0.892 65 N HN 0.416 nan 8.380 nan 0.000 0.546 66 P HA -0.171 nan 4.420 nan 0.000 0.218 66 P C 1.185 178.476 177.300 -0.015 0.000 1.146 66 P CA 2.012 65.088 63.100 -0.041 0.000 0.820 66 P CB -0.012 31.703 31.700 0.025 0.000 0.778 67 A N -0.055 122.760 122.820 -0.009 0.000 1.865 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 67 A C 2.413 179.990 177.584 -0.013 0.000 1.191 67 A CA 2.166 54.189 52.037 -0.022 0.000 0.623 67 A CB -1.166 17.810 19.000 -0.040 0.000 0.826 67 A HN 0.018 nan 8.150 nan 0.000 0.444 68 R N 0.173 120.672 120.500 -0.001 0.000 2.091 68 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 68 R C 2.219 178.504 176.300 -0.026 0.000 1.136 68 R CA 2.212 58.312 56.100 -0.000 0.000 0.959 68 R CB -0.751 29.553 30.300 0.007 0.000 0.856 68 R HN 0.728 nan 8.270 nan 0.000 0.437 69 Q N -0.766 118.991 119.800 -0.071 0.000 2.124 69 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 69 Q C 2.060 178.050 176.000 -0.016 0.000 0.977 69 Q CA 1.602 57.322 55.803 -0.139 0.000 0.850 69 Q CB -0.194 28.281 28.738 -0.439 0.000 0.901 69 Q HN 0.468 nan 8.270 nan 0.000 0.429 70 A N 1.266 124.108 122.820 0.037 0.000 1.873 70 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 70 A C 2.340 179.949 177.584 0.041 0.000 1.186 70 A CA 1.501 53.585 52.037 0.078 0.000 0.616 70 A CB -0.797 18.229 19.000 0.044 0.000 0.823 70 A HN 0.383 nan 8.150 nan 0.000 0.442 71 A N -0.934 121.895 122.820 0.016 0.000 1.933 71 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 71 A C 2.204 179.798 177.584 0.017 0.000 1.175 71 A CA 1.960 54.004 52.037 0.011 0.000 0.628 71 A CB -0.466 18.538 19.000 0.007 0.000 0.814 71 A HN 0.440 nan 8.150 nan 0.000 0.444 72 M N -0.575 119.034 119.600 0.015 0.000 2.123 72 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 72 M C 2.147 178.461 176.300 0.025 0.000 1.069 72 M CA 1.693 57.001 55.300 0.014 0.000 1.133 72 M CB -1.023 31.578 32.600 0.002 0.000 1.356 72 M HN 0.495 nan 8.290 nan 0.000 0.415 73 K N 0.216 120.642 120.400 0.043 0.000 2.211 73 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 73 K C 1.747 178.374 176.600 0.044 0.000 1.050 73 K CA 1.229 57.551 56.287 0.058 0.000 0.945 73 K CB 0.111 32.678 32.500 0.112 0.000 0.732 73 K HN 0.239 nan 8.250 nan 0.000 0.451 74 A N -0.172 122.671 122.820 0.039 0.000 2.067 74 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 74 A C 1.508 179.103 177.584 0.019 0.000 1.156 74 A CA 1.383 53.438 52.037 0.028 0.000 0.683 74 A CB -0.114 18.901 19.000 0.025 0.000 0.808 74 A HN 0.535 nan 8.150 nan 0.000 0.455 75 G N -2.298 106.513 108.800 0.018 0.000 2.336 75 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.194 75 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.194 75 G C 0.175 175.082 174.900 0.013 0.000 0.999 75 G CA -0.110 44.998 45.100 0.014 0.000 0.669 75 G HN 0.676 nan 8.290 nan 0.000 0.482 76 V N 4.838 124.760 119.914 0.013 0.000 2.452 76 V HA 0.246 4.365 4.120 -0.000 0.000 0.286 76 V C -0.763 175.339 176.094 0.014 0.000 0.995 76 V CA -0.374 61.934 62.300 0.013 0.000 1.116 76 V CB 0.417 32.248 31.823 0.013 0.000 0.954 76 V HN 0.347 nan 8.190 nan 0.000 0.473 77 P HA -0.046 nan 4.420 nan 0.000 0.270 77 P C 0.730 178.038 177.300 0.013 0.000 1.221 77 P CA -0.142 62.965 63.100 0.012 0.000 0.788 77 P CB 0.478 32.185 31.700 0.011 0.000 0.904 78 Q N 0.161 119.968 119.800 0.011 0.000 2.508 78 Q HA -0.198 4.142 4.340 -0.000 0.000 0.214 78 Q C 1.646 177.654 176.000 0.014 0.000 0.979 78 Q CA 1.317 57.127 55.803 0.012 0.000 0.911 78 Q CB -0.358 28.385 28.738 0.008 0.000 0.969 78 Q HN 0.549 nan 8.270 nan 0.000 0.504 79 E N 0.992 121.200 120.200 0.014 0.000 2.152 79 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 79 E C 0.298 176.910 176.600 0.020 0.000 0.983 79 E CA 0.594 57.003 56.400 0.015 0.000 0.818 79 E CB 0.108 29.816 29.700 0.013 0.000 0.758 79 E HN 0.482 nan 8.360 nan 0.000 0.467 80 A N 0.611 123.445 122.820 0.024 0.000 2.272 80 A HA 0.352 4.672 4.320 -0.000 0.000 0.275 80 A C 0.301 177.912 177.584 0.046 0.000 1.096 80 A CA 0.019 52.076 52.037 0.034 0.000 0.822 80 A CB 0.583 19.603 19.000 0.032 0.000 1.088 80 A HN 0.307 nan 8.150 nan 0.000 0.495 81 T N -1.935 112.661 114.554 0.069 0.000 2.952 81 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 81 T C -0.309 174.480 174.700 0.148 0.000 1.024 81 T CA -0.048 62.115 62.100 0.104 0.000 1.029 81 T CB 1.660 70.596 68.868 0.113 0.000 1.094 81 T HN 1.949 nan 8.240 nan 0.000 0.515 82 A N 1.338 124.280 122.820 0.203 0.000 2.604 82 A HA 0.786 5.105 4.320 -0.000 0.000 0.295 82 A C -1.785 176.011 177.584 0.354 0.000 1.067 82 A CA -1.131 51.028 52.037 0.203 0.000 0.683 82 A CB 1.399 20.439 19.000 0.067 0.000 1.281 82 A HN 1.107 nan 8.150 nan 0.000 0.407 83 W N 0.388 121.679 121.300 -0.015 0.000 3.066 83 W HA 0.702 5.362 4.660 -0.000 0.000 0.330 83 W C -0.341 176.168 176.519 -0.016 0.000 1.253 83 W CA -0.945 56.391 57.345 -0.015 0.000 1.187 83 W CB 0.857 30.308 29.460 -0.015 0.000 1.434 83 W HN 1.327 nan 8.180 nan 0.000 0.572 84 G N 1.359 110.250 108.800 0.152 0.000 2.417 84 G HA2 0.762 4.722 3.960 -0.000 0.000 0.334 84 G HA3 0.762 4.722 3.960 -0.000 0.000 0.334 84 G C -1.101 173.876 174.900 0.128 0.000 1.150 84 G CA -0.974 44.135 45.100 0.015 0.000 0.923 84 G HN 0.549 nan 8.290 nan 0.000 0.485 85 M N 0.027 119.636 119.600 0.014 0.000 2.593 85 M HA 0.658 5.138 4.480 -0.000 0.000 0.290 85 M C -1.250 175.070 176.300 0.033 0.000 1.244 85 M CA -1.287 54.072 55.300 0.099 0.000 0.857 85 M CB 2.309 34.999 32.600 0.150 0.000 1.738 85 M HN 0.300 nan 8.290 nan 0.000 0.461 86 N N 0.923 119.656 118.700 0.055 0.000 2.540 86 N HA 0.341 5.080 4.740 -0.000 0.000 0.275 86 N C -1.782 173.752 175.510 0.040 0.000 1.053 86 N CA -0.091 52.978 53.050 0.031 0.000 0.876 86 N CB 1.583 40.088 38.487 0.029 0.000 1.284 86 N HN 0.918 nan 8.380 nan 0.000 0.518 87 Q N 5.485 125.303 119.800 0.031 0.000 2.324 87 Q HA 0.333 4.673 4.340 -0.000 0.000 0.373 87 Q C 0.282 176.303 176.000 0.036 0.000 0.909 87 Q CA -0.337 55.492 55.803 0.044 0.000 1.135 87 Q CB -0.042 28.729 28.738 0.054 0.000 1.313 87 Q HN 0.775 nan 8.270 nan 0.000 0.417 88 L N -1.839 119.399 121.223 0.025 0.000 6.032 88 L HA -0.503 3.836 4.340 -0.000 0.000 0.053 88 L C 1.097 177.975 176.870 0.013 0.000 2.286 88 L CA 1.417 56.267 54.840 0.018 0.000 1.682 88 L CB -1.405 40.672 42.059 0.029 0.000 2.737 88 L HN 0.449 nan 8.230 nan 0.000 0.986 89 C N 0.501 119.814 119.300 0.021 0.000 2.511 89 C HA 0.082 4.542 4.460 -0.000 0.000 0.277 89 C C 2.062 177.066 174.990 0.022 0.000 1.451 89 C CA 0.484 59.511 59.018 0.016 0.000 1.735 89 C CB -1.548 26.206 27.740 0.023 0.000 1.704 89 C HN 0.778 nan 8.230 nan 0.000 0.571 90 G N -0.127 108.692 108.800 0.032 0.000 3.042 90 G HA2 0.040 3.999 3.960 -0.000 0.000 0.212 90 G HA3 0.040 3.999 3.960 -0.000 0.000 0.212 90 G C 1.490 176.395 174.900 0.009 0.000 1.166 90 G CA 0.349 45.471 45.100 0.035 0.000 0.767 90 G HN 0.482 nan 8.290 nan 0.000 0.546 91 S N 0.882 116.579 115.700 -0.004 0.000 2.359 91 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 91 S C 2.560 177.124 174.600 -0.059 0.000 1.035 91 S CA 1.369 59.551 58.200 -0.030 0.000 1.018 91 S CB -0.454 62.728 63.200 -0.030 0.000 0.876 91 S HN 0.485 nan 8.310 nan 0.000 0.448 92 G N 1.194 109.965 108.800 -0.049 0.000 2.422 92 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.218 92 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.218 92 G C 1.384 176.247 174.900 -0.062 0.000 1.146 92 G CA 0.874 45.938 45.100 -0.059 0.000 0.769 92 G HN 0.402 nan 8.290 nan 0.000 0.547 93 L N 0.150 121.348 121.223 -0.041 0.000 2.127 93 L HA 0.308 4.647 4.340 -0.000 0.000 0.203 93 L C 2.676 179.485 176.870 -0.102 0.000 1.080 93 L CA 1.383 56.197 54.840 -0.044 0.000 0.768 93 L CB -0.586 41.476 42.059 0.006 0.000 0.924 93 L HN 0.141 nan 8.230 nan 0.000 0.444 94 R N 0.578 121.019 120.500 -0.098 0.000 2.094 94 R HA -0.160 4.179 4.340 -0.000 0.000 0.239 94 R C 2.190 178.345 176.300 -0.242 0.000 1.137 94 R CA 1.984 57.979 56.100 -0.175 0.000 0.943 94 R CB -1.167 29.082 30.300 -0.085 0.000 0.850 94 R HN 0.458 nan 8.270 nan 0.000 0.433 95 A N -0.330 122.375 122.820 -0.191 0.000 1.927 95 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 95 A C 2.426 179.872 177.584 -0.229 0.000 1.185 95 A CA 2.180 54.076 52.037 -0.236 0.000 0.639 95 A CB -0.981 17.873 19.000 -0.242 0.000 0.820 95 A HN 0.221 nan 8.150 nan 0.000 0.451 96 V N -0.392 119.405 119.914 -0.196 0.000 2.295 96 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 96 V C 3.056 179.007 176.094 -0.238 0.000 1.049 96 V CA 2.040 64.237 62.300 -0.173 0.000 1.024 96 V CB -1.253 30.498 31.823 -0.120 0.000 0.648 96 V HN 0.655 nan 8.190 nan 0.000 0.447 97 A N -0.495 122.093 122.820 -0.387 0.000 2.024 97 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 97 A C 2.187 179.453 177.584 -0.531 0.000 1.164 97 A CA 1.720 53.344 52.037 -0.688 0.000 0.643 97 A CB -0.449 17.682 19.000 -1.448 0.000 0.806 97 A HN 0.528 nan 8.150 nan 0.000 0.451 98 L N -1.136 119.876 121.223 -0.352 0.000 2.007 98 L HA -0.054 4.285 4.340 -0.000 0.000 0.205 98 L C 2.938 179.778 176.870 -0.049 0.000 1.073 98 L CA 1.133 55.890 54.840 -0.139 0.000 0.744 98 L CB -1.300 40.740 42.059 -0.031 0.000 0.898 98 L HN 0.450 nan 8.230 nan 0.000 0.435 99 G N 0.146 108.901 108.800 -0.076 0.000 2.513 99 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.219 99 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.219 99 G C 1.620 176.504 174.900 -0.027 0.000 1.160 99 G CA 1.187 46.265 45.100 -0.037 0.000 0.767 99 G HN 0.278 nan 8.290 nan 0.000 0.571 100 M N 0.073 119.633 119.600 -0.066 0.000 2.144 100 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 100 M C 2.591 178.890 176.300 -0.003 0.000 1.067 100 M CA 1.934 57.210 55.300 -0.040 0.000 1.095 100 M CB -0.355 32.204 32.600 -0.067 0.000 1.365 100 M HN 0.363 nan 8.290 nan 0.000 0.406 101 Q N -0.377 119.421 119.800 -0.005 0.000 2.119 101 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 101 Q C 2.030 178.061 176.000 0.050 0.000 0.972 101 Q CA 1.251 57.081 55.803 0.044 0.000 0.847 101 Q CB -0.076 28.699 28.738 0.061 0.000 0.903 101 Q HN 0.587 nan 8.270 nan 0.000 0.433 102 Q N 0.183 120.015 119.800 0.054 0.000 2.135 102 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 102 Q C 1.967 177.993 176.000 0.043 0.000 0.981 102 Q CA 1.278 57.118 55.803 0.061 0.000 0.856 102 Q CB -0.185 28.605 28.738 0.087 0.000 0.902 102 Q HN 0.402 nan 8.270 nan 0.000 0.425 103 I N 0.539 121.130 120.570 0.035 0.000 2.339 103 I HA -0.088 4.081 4.170 -0.000 0.000 0.245 103 I C 2.277 178.412 176.117 0.031 0.000 1.096 103 I CA 1.055 62.373 61.300 0.029 0.000 1.408 103 I CB -0.694 37.319 38.000 0.023 0.000 1.092 103 I HN 0.022 nan 8.210 nan 0.000 0.423 104 A N 0.191 123.032 122.820 0.036 0.000 2.076 104 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 104 A C 2.203 179.810 177.584 0.039 0.000 1.160 104 A CA 2.169 54.230 52.037 0.041 0.000 0.653 104 A CB -1.303 17.730 19.000 0.055 0.000 0.801 104 A HN 0.529 nan 8.150 nan 0.000 0.455 105 T N -4.249 110.328 114.554 0.038 0.000 3.144 105 T HA 0.407 4.757 4.350 -0.000 0.000 0.249 105 T C 1.270 175.985 174.700 0.025 0.000 1.089 105 T CA 0.866 62.986 62.100 0.033 0.000 0.989 105 T CB -0.147 68.741 68.868 0.034 0.000 0.992 105 T HN 1.599 nan 8.240 nan 0.000 0.540 106 G N 1.668 110.482 108.800 0.025 0.000 2.225 106 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.267 106 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.267 106 G C 0.461 175.373 174.900 0.019 0.000 1.024 106 G CA 0.423 45.535 45.100 0.020 0.000 0.784 106 G HN 0.527 nan 8.290 nan 0.000 0.507 107 D N -0.280 120.134 120.400 0.023 0.000 2.277 107 D HA 0.416 5.056 4.640 -0.000 0.000 0.209 107 D C 1.614 177.930 176.300 0.026 0.000 0.970 107 D CA 1.417 55.430 54.000 0.022 0.000 0.874 107 D CB 0.347 41.160 40.800 0.022 0.000 0.982 107 D HN 0.836 nan 8.370 nan 0.000 0.504 108 A N -0.913 121.926 122.820 0.031 0.000 2.483 108 A HA 0.647 4.967 4.320 -0.000 0.000 0.286 108 A C 0.584 178.183 177.584 0.026 0.000 1.207 108 A CA -0.313 51.743 52.037 0.033 0.000 0.764 108 A CB 1.725 20.752 19.000 0.046 0.000 1.341 108 A HN -0.095 nan 8.150 nan 0.000 0.428 109 S N -1.107 114.608 115.700 0.024 0.000 2.830 109 S HA 0.431 4.901 4.470 -0.000 0.000 0.249 109 S C 0.065 174.675 174.600 0.017 0.000 1.084 109 S CA 0.369 58.580 58.200 0.019 0.000 0.852 109 S CB 0.128 63.338 63.200 0.017 0.000 0.802 109 S HN 0.505 nan 8.310 nan 0.000 0.481 110 I N 2.429 123.010 120.570 0.018 0.000 2.569 110 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 110 I C -1.640 174.486 176.117 0.014 0.000 1.088 110 I CA -0.557 60.751 61.300 0.014 0.000 1.047 110 I CB 2.135 40.142 38.000 0.012 0.000 1.237 110 I HN 0.067 nan 8.210 nan 0.000 0.421 111 I N 6.303 126.876 120.570 0.006 0.000 2.608 111 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 111 I C -0.281 175.823 176.117 -0.021 0.000 1.049 111 I CA -0.926 60.372 61.300 -0.003 0.000 1.063 111 I CB 2.264 40.263 38.000 -0.003 0.000 1.248 111 I HN 0.103 nan 8.210 nan 0.000 0.424 112 V N 5.016 124.909 119.914 -0.035 0.000 2.311 112 V HA 0.674 4.794 4.120 -0.000 0.000 0.275 112 V C 0.361 176.399 176.094 -0.093 0.000 1.022 112 V CA -0.412 61.858 62.300 -0.049 0.000 0.830 112 V CB 1.114 32.914 31.823 -0.037 0.000 1.012 112 V HN 0.876 nan 8.190 nan 0.000 0.452 113 A N 3.859 126.621 122.820 -0.097 0.000 2.356 113 A HA 1.063 5.382 4.320 -0.000 0.000 0.323 113 A C 0.258 177.772 177.584 -0.117 0.000 1.119 113 A CA 0.098 52.049 52.037 -0.144 0.000 0.790 113 A CB 1.997 20.905 19.000 -0.153 0.000 1.273 113 A HN 1.282 nan 8.150 nan 0.000 0.452 114 G N -0.886 107.830 108.800 -0.140 0.000 2.336 114 G HA2 0.608 4.568 3.960 -0.000 0.000 0.286 114 G HA3 0.608 4.568 3.960 -0.000 0.000 0.286 114 G C -0.433 174.396 174.900 -0.118 0.000 1.269 114 G CA 0.250 45.287 45.100 -0.105 0.000 0.873 114 G HN 1.704 nan 8.290 nan 0.000 0.494 115 G N -0.760 107.985 108.800 -0.091 0.000 2.574 115 G HA2 0.829 4.788 3.960 -0.000 0.000 0.299 115 G HA3 0.829 4.788 3.960 -0.000 0.000 0.299 115 G C -0.495 174.355 174.900 -0.083 0.000 1.298 115 G CA -0.103 44.944 45.100 -0.088 0.000 0.952 115 G HN 1.540 nan 8.290 nan 0.000 0.477 116 M N -0.125 119.427 119.600 -0.080 0.000 2.421 116 M HA 0.887 5.367 4.480 -0.000 0.000 0.287 116 M C -1.891 174.367 176.300 -0.070 0.000 1.183 116 M CA -0.902 54.346 55.300 -0.086 0.000 0.916 116 M CB 2.869 35.415 32.600 -0.091 0.000 1.701 116 M HN 0.425 nan 8.290 nan 0.000 0.470 117 E N 0.912 121.067 120.200 -0.075 0.000 2.352 117 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 117 E C -1.902 174.672 176.600 -0.044 0.000 0.930 117 E CA -0.263 56.107 56.400 -0.049 0.000 0.765 117 E CB 2.619 32.294 29.700 -0.041 0.000 1.219 117 E HN 0.705 nan 8.360 nan 0.000 0.434 118 S N 4.697 120.387 115.700 -0.016 0.000 2.259 118 S HA 0.264 4.734 4.470 -0.000 0.000 0.181 118 S C 0.467 175.101 174.600 0.057 0.000 1.589 118 S CA -0.368 57.839 58.200 0.012 0.000 1.234 118 S CB -0.070 63.126 63.200 -0.007 0.000 1.119 118 S HN 0.680 nan 8.310 nan 0.000 0.458 119 M N 1.289 120.941 119.600 0.086 0.000 2.460 119 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 119 M C 2.047 178.541 176.300 0.322 0.000 1.071 119 M CA 0.819 56.203 55.300 0.139 0.000 1.096 119 M CB -0.272 32.365 32.600 0.061 0.000 1.408 119 M HN 0.492 nan 8.290 nan 0.000 0.463 120 S N 0.436 116.288 115.700 0.254 0.000 2.357 120 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 120 S C 1.717 176.358 174.600 0.069 0.000 1.031 120 S CA 1.025 59.295 58.200 0.117 0.000 0.982 120 S CB -0.026 63.177 63.200 0.005 0.000 0.853 120 S HN 0.429 nan 8.310 nan 0.000 0.458 121 M N 1.334 120.972 119.600 0.064 0.000 2.628 121 M HA 0.273 4.753 4.480 -0.000 0.000 0.232 121 M C 0.626 176.962 176.300 0.060 0.000 1.128 121 M CA -0.130 55.199 55.300 0.048 0.000 1.040 121 M CB -1.498 31.121 32.600 0.032 0.000 1.608 121 M HN 0.135 nan 8.290 nan 0.000 0.507 122 A N 2.801 125.667 122.820 0.077 0.000 2.488 122 A HA 0.436 4.756 4.320 -0.000 0.000 0.249 122 A C -2.117 175.503 177.584 0.059 0.000 1.083 122 A CA -0.714 51.358 52.037 0.059 0.000 0.768 122 A CB -0.557 18.475 19.000 0.053 0.000 1.017 122 A HN 0.150 nan 8.150 nan 0.000 0.496 123 P HA 0.521 nan 4.420 nan 0.000 0.286 123 P C -0.853 176.469 177.300 0.037 0.000 1.292 123 P CA -0.573 62.579 63.100 0.086 0.000 0.842 123 P CB 0.627 32.376 31.700 0.083 0.000 1.207 124 H N -1.375 117.731 119.070 0.060 0.000 2.481 124 H HA 0.541 5.097 4.556 0.000 0.000 0.339 124 H C 0.136 175.505 175.328 0.069 0.000 1.131 124 H CA 0.136 56.223 56.048 0.066 0.000 1.301 124 H CB 0.374 30.175 29.762 0.065 0.000 1.476 124 H HN 0.609 nan 8.280 nan 0.000 0.529 125 C N 0.791 120.196 119.300 0.175 0.000 3.241 125 C HA 0.985 5.445 4.460 -0.000 0.000 0.312 125 C C -0.824 174.258 174.990 0.153 0.000 1.350 125 C CA -0.646 58.452 59.018 0.134 0.000 1.415 125 C CB 0.734 28.524 27.740 0.083 0.000 1.770 125 C HN 1.015 nan 8.230 nan 0.000 0.466 126 A N 0.653 123.550 122.820 0.128 0.000 2.574 126 A HA 0.703 5.022 4.320 -0.000 0.000 0.297 126 A C -1.234 176.379 177.584 0.048 0.000 1.062 126 A CA -0.246 51.855 52.037 0.106 0.000 0.686 126 A CB 0.935 20.019 19.000 0.141 0.000 1.285 126 A HN 1.347 nan 8.150 nan 0.000 0.403 127 H N 2.815 121.850 119.070 -0.059 0.000 2.782 127 H HA 0.494 5.050 4.556 -0.000 0.000 0.285 127 H C -0.686 174.556 175.328 -0.143 0.000 1.093 127 H CA 0.109 56.111 56.048 -0.076 0.000 1.410 127 H CB 0.669 30.395 29.762 -0.060 0.000 1.439 127 H HN 0.534 nan 8.280 nan 0.000 0.469 128 L N 4.908 125.815 121.223 -0.526 0.000 2.966 128 L HA 0.206 4.546 4.340 -0.000 0.000 0.262 128 L C 2.336 178.952 176.870 -0.423 0.000 1.165 128 L CA -0.199 54.382 54.840 -0.432 0.000 0.978 128 L CB 0.294 42.192 42.059 -0.269 0.000 1.337 128 L HN 0.513 nan 8.230 nan 0.000 0.563 129 R N 0.865 120.993 120.500 -0.620 0.000 2.083 129 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 129 R C 2.172 178.341 176.300 -0.218 0.000 1.137 129 R CA 1.735 57.628 56.100 -0.344 0.000 0.951 129 R CB -0.534 29.607 30.300 -0.264 0.000 0.851 129 R HN 0.382 nan 8.270 nan 0.000 0.434 130 G N 0.129 108.798 108.800 -0.218 0.000 2.534 130 G HA2 0.164 4.123 3.960 -0.000 0.000 0.217 130 G HA3 0.164 4.123 3.960 -0.000 0.000 0.217 130 G C 0.479 175.325 174.900 -0.090 0.000 1.128 130 G CA 0.470 45.524 45.100 -0.076 0.000 0.784 130 G HN 0.634 nan 8.290 nan 0.000 0.542 131 G N -1.492 107.218 108.800 -0.150 0.000 2.728 131 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.686 131 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.686 131 G C -0.508 174.324 174.900 -0.114 0.000 1.337 131 G CA -0.445 44.579 45.100 -0.127 0.000 0.861 131 G HN 0.823 nan 8.290 nan 0.000 0.597 132 V N 4.334 124.176 119.914 -0.121 0.000 2.320 132 V HA 0.226 4.346 4.120 -0.000 0.000 0.265 132 V C 1.627 177.720 176.094 -0.001 0.000 1.048 132 V CA -0.356 61.900 62.300 -0.073 0.000 0.865 132 V CB 1.126 32.898 31.823 -0.085 0.000 1.043 132 V HN 0.791 nan 8.190 nan 0.000 0.474 133 K N 3.450 123.851 120.400 0.003 0.000 2.044 133 K HA -0.046 4.274 4.320 -0.000 0.000 0.210 133 K C 0.548 177.166 176.600 0.030 0.000 1.049 133 K CA 1.648 57.944 56.287 0.014 0.000 0.927 133 K CB 0.069 32.575 32.500 0.011 0.000 0.713 133 K HN 0.724 nan 8.250 nan 0.000 0.443 134 M N -2.215 117.412 119.600 0.044 0.000 2.449 134 M HA 0.386 4.865 4.480 -0.000 0.000 0.291 134 M C -1.378 174.963 176.300 0.069 0.000 1.148 134 M CA 0.252 55.583 55.300 0.052 0.000 0.925 134 M CB 2.294 34.915 32.600 0.036 0.000 1.767 134 M HN 0.329 nan 8.290 nan 0.000 0.503 135 G N 2.402 111.247 108.800 0.074 0.000 2.619 135 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.686 135 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.686 135 G C -1.710 173.258 174.900 0.114 0.000 1.256 135 G CA -0.556 44.591 45.100 0.077 0.000 0.826 135 G HN 0.879 nan 8.290 nan 0.000 0.619 136 D N -0.320 120.124 120.400 0.073 0.000 2.357 136 D HA 0.645 5.285 4.640 -0.000 0.000 0.242 136 D C 0.622 177.004 176.300 0.138 0.000 1.153 136 D CA 1.018 55.037 54.000 0.031 0.000 0.918 136 D CB 0.637 41.423 40.800 -0.023 0.000 1.181 136 D HN 0.742 nan 8.370 nan 0.000 0.435 137 F N -2.490 117.473 119.950 0.022 0.000 2.664 137 F HA 0.579 5.107 4.527 0.000 0.000 0.317 137 F C -0.827 174.994 175.800 0.035 0.000 1.108 137 F CA -1.331 56.686 58.000 0.029 0.000 0.957 137 F CB 1.209 40.227 39.000 0.030 0.000 1.365 137 F HN -0.104 nan 8.300 nan 0.000 0.475 138 K N 2.333 122.890 120.400 0.261 0.000 2.213 138 K HA 0.445 4.764 4.320 -0.000 0.000 0.270 138 K C -0.755 176.003 176.600 0.264 0.000 1.002 138 K CA -0.818 55.556 56.287 0.145 0.000 0.868 138 K CB 1.414 33.996 32.500 0.137 0.000 1.093 138 K HN 0.502 nan 8.250 nan 0.000 0.454 139 M N 3.682 123.373 119.600 0.151 0.000 2.162 139 M HA 0.209 4.689 4.480 -0.000 0.000 0.356 139 M C -0.332 176.136 176.300 0.281 0.000 1.303 139 M CA -0.579 54.863 55.300 0.236 0.000 1.116 139 M CB 0.251 32.944 32.600 0.155 0.000 1.632 139 M HN 0.444 nan 8.290 nan 0.000 0.469 140 I N 3.030 123.742 120.570 0.237 0.000 2.331 140 I HA 0.087 4.257 4.170 -0.000 0.000 0.292 140 I C 0.550 176.651 176.117 -0.026 0.000 0.998 140 I CA -0.295 61.087 61.300 0.137 0.000 1.267 140 I CB 0.725 38.773 38.000 0.080 0.000 1.386 140 I HN 0.447 nan 8.210 nan 0.000 0.476 141 D N 4.720 124.991 120.400 -0.215 0.000 2.357 141 D HA -0.037 4.603 4.640 -0.000 0.000 0.265 141 D C 1.510 177.672 176.300 -0.230 0.000 1.334 141 D CA 0.222 53.875 54.000 -0.578 0.000 0.984 141 D CB 0.791 41.370 40.800 -0.368 0.000 1.077 141 D HN 0.743 nan 8.370 nan 0.000 0.514 142 T N 1.358 115.804 114.554 -0.179 0.000 2.778 142 T HA -0.292 4.058 4.350 -0.000 0.000 0.269 142 T C 1.968 176.629 174.700 -0.065 0.000 1.050 142 T CA 1.113 63.166 62.100 -0.079 0.000 1.137 142 T CB -0.261 68.582 68.868 -0.041 0.000 0.860 142 T HN 0.505 nan 8.240 nan 0.000 0.468 143 M N 0.375 119.934 119.600 -0.069 0.000 2.117 143 M HA 0.006 4.486 4.480 -0.000 0.000 0.262 143 M C 2.064 178.333 176.300 -0.052 0.000 1.065 143 M CA 1.794 57.069 55.300 -0.042 0.000 1.114 143 M CB -0.239 32.354 32.600 -0.012 0.000 1.361 143 M HN 0.334 nan 8.290 nan 0.000 0.408 144 I N -0.315 120.226 120.570 -0.048 0.000 2.339 144 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 144 I C 2.383 178.461 176.117 -0.064 0.000 1.096 144 I CA 0.741 62.018 61.300 -0.039 0.000 1.408 144 I CB -0.454 37.562 38.000 0.026 0.000 1.092 144 I HN 0.208 nan 8.210 nan 0.000 0.423 145 K N 1.333 121.702 120.400 -0.053 0.000 2.002 145 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 145 K C 1.520 178.078 176.600 -0.071 0.000 1.048 145 K CA 1.893 58.147 56.287 -0.054 0.000 0.930 145 K CB -0.233 32.244 32.500 -0.038 0.000 0.714 145 K HN 0.189 nan 8.250 nan 0.000 0.438 146 D N -1.796 118.566 120.400 -0.062 0.000 2.327 146 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 146 D C 1.440 177.703 176.300 -0.060 0.000 0.989 146 D CA 1.066 55.031 54.000 -0.059 0.000 0.873 146 D CB 0.595 41.370 40.800 -0.041 0.000 0.955 146 D HN 0.438 nan 8.370 nan 0.000 0.515 147 G N -0.328 108.432 108.800 -0.066 0.000 2.747 147 G HA2 0.121 4.081 3.960 -0.000 0.000 0.202 147 G HA3 0.121 4.081 3.960 -0.000 0.000 0.202 147 G C 1.283 176.129 174.900 -0.090 0.000 1.090 147 G CA -0.085 44.977 45.100 -0.063 0.000 0.779 147 G HN 0.157 nan 8.290 nan 0.000 0.535 148 L N 1.134 122.270 121.223 -0.145 0.000 2.966 148 L HA 0.300 4.640 4.340 -0.000 0.000 0.262 148 L C -0.138 176.478 176.870 -0.422 0.000 1.165 148 L CA 0.193 54.855 54.840 -0.297 0.000 0.978 148 L CB 1.203 43.051 42.059 -0.351 0.000 1.337 148 L HN -0.013 nan 8.230 nan 0.000 0.563 149 T N -1.126 113.293 114.554 -0.225 0.000 2.841 149 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 149 T C -0.769 173.851 174.700 -0.134 0.000 1.000 149 T CA -0.517 61.483 62.100 -0.166 0.000 0.977 149 T CB 2.483 71.287 68.868 -0.106 0.000 0.979 149 T HN -0.077 nan 8.240 nan 0.000 0.446 150 D N 1.485 121.821 120.400 -0.107 0.000 2.390 150 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 150 D C 0.982 177.116 176.300 -0.278 0.000 1.144 150 D CA -0.265 53.656 54.000 -0.131 0.000 0.880 150 D CB 0.707 41.480 40.800 -0.045 0.000 1.182 150 D HN 0.585 nan 8.370 nan 0.000 0.451 151 A N 3.238 125.737 122.820 -0.535 0.000 2.238 151 A HA 0.043 4.363 4.320 -0.000 0.000 0.208 151 A C 0.961 178.099 177.584 -0.744 0.000 1.177 151 A CA 0.431 52.068 52.037 -0.667 0.000 0.804 151 A CB -0.408 18.133 19.000 -0.766 0.000 0.823 151 A HN 0.630 nan 8.150 nan 0.000 0.482 152 F N -3.501 116.319 119.950 -0.217 0.000 2.602 152 F HA 0.234 4.761 4.527 -0.000 0.000 0.284 152 F C 1.582 177.005 175.800 -0.628 0.000 1.111 152 F CA 0.377 58.129 58.000 -0.414 0.000 1.405 152 F CB -0.064 38.643 39.000 -0.489 0.000 1.121 152 F HN 0.216 nan 8.300 nan 0.000 0.603 153 Y N -0.721 119.468 120.300 -0.185 0.000 2.467 153 Y HA 0.433 4.982 4.550 -0.001 0.000 0.259 153 Y C 1.954 177.627 175.900 -0.378 0.000 1.084 153 Y CA 0.173 58.054 58.100 -0.365 0.000 1.275 153 Y CB 0.551 38.523 38.460 -0.813 0.000 1.208 153 Y HN 0.046 nan 8.280 nan 0.000 0.511 154 G N 0.265 108.925 108.800 -0.233 0.000 2.159 154 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 154 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 154 G C -0.201 174.691 174.900 -0.012 0.000 0.977 154 G CA 0.379 45.412 45.100 -0.111 0.000 0.652 154 G HN 0.405 nan 8.290 nan 0.000 0.531 155 Y N -0.577 119.782 120.300 0.099 0.000 2.568 155 Y HA 0.833 5.382 4.550 -0.001 0.000 0.327 155 Y C 0.561 176.490 175.900 0.048 0.000 1.163 155 Y CA -2.822 55.325 58.100 0.078 0.000 1.219 155 Y CB 0.422 38.918 38.460 0.060 0.000 1.308 155 Y HN 0.243 nan 8.280 nan 0.000 0.503 156 H N 2.119 121.326 119.070 0.228 0.000 2.679 156 H HA 0.125 4.681 4.556 -0.000 0.000 0.369 156 H C 1.030 176.335 175.328 -0.038 0.000 1.178 156 H CA 0.004 56.083 56.048 0.052 0.000 1.419 156 H CB 1.177 30.916 29.762 -0.037 0.000 1.458 156 H HN 0.812 nan 8.280 nan 0.000 0.605 157 M N 2.504 122.157 119.600 0.087 0.000 2.446 157 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 157 M C 2.141 178.287 176.300 -0.257 0.000 1.066 157 M CA 1.134 56.496 55.300 0.103 0.000 1.087 157 M CB -1.318 31.439 32.600 0.263 0.000 1.406 157 M HN 0.737 nan 8.290 nan 0.000 0.459 158 G N -0.490 107.999 108.800 -0.518 0.000 2.471 158 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 158 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 158 G C 1.554 175.797 174.900 -1.095 0.000 1.125 158 G CA 1.088 45.181 45.100 -1.679 0.000 0.775 158 G HN 0.404 nan 8.290 nan 0.000 0.548 159 T N 0.752 114.896 114.554 -0.683 0.000 2.937 159 T HA -0.075 4.274 4.350 -0.000 0.000 0.260 159 T C 2.829 177.205 174.700 -0.539 0.000 1.051 159 T CA 1.721 63.492 62.100 -0.548 0.000 1.141 159 T CB -0.367 68.121 68.868 -0.633 0.000 0.879 159 T HN 0.528 nan 8.240 nan 0.000 0.459 160 T N 0.991 115.314 114.554 -0.385 0.000 2.881 160 T HA 0.028 4.377 4.350 -0.000 0.000 0.270 160 T C 2.169 176.706 174.700 -0.271 0.000 1.068 160 T CA 1.098 63.066 62.100 -0.221 0.000 1.131 160 T CB -0.431 68.427 68.868 -0.017 0.000 0.871 160 T HN 0.297 nan 8.240 nan 0.000 0.479 161 A N 1.556 124.093 122.820 -0.471 0.000 1.929 161 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 161 A C 2.461 179.865 177.584 -0.299 0.000 1.176 161 A CA 1.024 52.775 52.037 -0.477 0.000 0.628 161 A CB -0.407 17.965 19.000 -1.048 0.000 0.816 161 A HN 0.449 nan 8.150 nan 0.000 0.444 162 E N 0.863 120.873 120.200 -0.316 0.000 2.058 162 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 162 E C 1.704 178.216 176.600 -0.146 0.000 0.997 162 E CA 1.362 57.647 56.400 -0.193 0.000 0.801 162 E CB -0.480 29.101 29.700 -0.198 0.000 0.746 162 E HN 0.571 nan 8.360 nan 0.000 0.450 163 N N 0.600 119.189 118.700 -0.186 0.000 2.094 163 N HA -0.138 4.601 4.740 -0.000 0.000 0.191 163 N C 2.025 177.517 175.510 -0.031 0.000 1.023 163 N CA 0.986 53.961 53.050 -0.125 0.000 0.857 163 N CB -0.597 37.797 38.487 -0.155 0.000 1.013 163 N HN 0.015 nan 8.380 nan 0.000 0.426 164 V N 1.126 121.032 119.914 -0.013 0.000 2.427 164 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 164 V C 2.307 178.502 176.094 0.168 0.000 1.051 164 V CA 1.617 63.985 62.300 0.113 0.000 1.048 164 V CB -0.895 30.942 31.823 0.023 0.000 0.666 164 V HN 0.317 nan 8.190 nan 0.000 0.456 165 A N -0.271 122.579 122.820 0.050 0.000 1.969 165 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 165 A C 2.274 179.907 177.584 0.080 0.000 1.169 165 A CA 1.577 53.653 52.037 0.064 0.000 0.635 165 A CB -0.284 18.723 19.000 0.012 0.000 0.810 165 A HN 0.555 nan 8.150 nan 0.000 0.445 166 K N -1.019 119.405 120.400 0.041 0.000 2.186 166 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 166 K C 2.142 178.752 176.600 0.017 0.000 1.052 166 K CA 1.161 57.459 56.287 0.018 0.000 0.965 166 K CB -0.038 32.452 32.500 -0.017 0.000 0.746 166 K HN 0.554 nan 8.250 nan 0.000 0.457 167 Q N -0.872 118.948 119.800 0.033 0.000 2.389 167 Q HA -0.080 4.259 4.340 -0.000 0.000 0.204 167 Q C 0.408 176.317 176.000 -0.151 0.000 0.944 167 Q CA 0.856 56.627 55.803 -0.053 0.000 0.908 167 Q CB 0.295 29.010 28.738 -0.040 0.000 1.002 167 Q HN 0.336 nan 8.270 nan 0.000 0.493 168 W N 0.798 122.076 121.300 -0.038 0.000 2.862 168 W HA 0.267 4.927 4.660 -0.001 0.000 0.376 168 W C -0.529 175.975 176.519 -0.025 0.000 1.028 168 W CA -0.387 56.938 57.345 -0.032 0.000 1.757 168 W CB 0.694 30.134 29.460 -0.034 0.000 1.128 168 W HN -0.024 nan 8.180 nan 0.000 0.566 169 Q N 1.363 121.241 119.800 0.129 0.000 2.407 169 Q HA -0.203 4.137 4.340 -0.000 0.000 0.367 169 Q C -0.752 175.308 176.000 0.100 0.000 1.337 169 Q CA 0.635 56.486 55.803 0.080 0.000 1.105 169 Q CB -1.626 27.135 28.738 0.039 0.000 1.242 169 Q HN 0.333 nan 8.270 nan 0.000 0.311 170 L N 1.453 122.732 121.223 0.093 0.000 2.319 170 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 170 L C 0.708 177.611 176.870 0.055 0.000 1.005 170 L CA -0.722 54.163 54.840 0.075 0.000 0.828 170 L CB 1.621 43.720 42.059 0.067 0.000 1.227 170 L HN 0.380 nan 8.230 nan 0.000 0.415 171 S N 1.328 117.059 115.700 0.051 0.000 2.600 171 S HA 0.210 4.680 4.470 -0.000 0.000 0.265 171 S C 0.998 175.627 174.600 0.049 0.000 1.325 171 S CA -0.604 57.623 58.200 0.044 0.000 1.002 171 S CB 1.550 64.773 63.200 0.039 0.000 0.921 171 S HN 0.722 nan 8.310 nan 0.000 0.554 172 R N 0.997 121.523 120.500 0.044 0.000 2.091 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 172 R C 1.240 177.572 176.300 0.053 0.000 1.136 172 R CA 2.328 58.457 56.100 0.049 0.000 0.959 172 R CB -1.102 29.221 30.300 0.039 0.000 0.856 172 R HN 0.786 nan 8.270 nan 0.000 0.437 173 D N 0.208 120.636 120.400 0.047 0.000 2.097 173 D HA -0.195 4.444 4.640 -0.000 0.000 0.195 173 D C 1.666 178.003 176.300 0.061 0.000 0.989 173 D CA 1.564 55.593 54.000 0.047 0.000 0.827 173 D CB -0.390 40.434 40.800 0.039 0.000 0.966 173 D HN 0.527 nan 8.370 nan 0.000 0.456 174 E N 0.827 121.065 120.200 0.063 0.000 2.033 174 E HA -0.245 4.104 4.350 -0.000 0.000 0.199 174 E C 2.082 178.744 176.600 0.103 0.000 1.011 174 E CA 1.328 57.773 56.400 0.075 0.000 0.815 174 E CB 0.061 29.800 29.700 0.064 0.000 0.755 174 E HN 0.293 nan 8.360 nan 0.000 0.451 175 Q N 0.063 119.924 119.800 0.100 0.000 2.096 175 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 175 Q C 1.953 178.052 176.000 0.165 0.000 0.982 175 Q CA 1.551 57.438 55.803 0.139 0.000 0.850 175 Q CB -0.103 28.706 28.738 0.119 0.000 0.901 175 Q HN 0.332 nan 8.270 nan 0.000 0.422 176 D N 0.582 121.049 120.400 0.112 0.000 2.182 176 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 176 D C 1.742 178.091 176.300 0.082 0.000 0.986 176 D CA 1.306 55.358 54.000 0.086 0.000 0.847 176 D CB -0.203 40.631 40.800 0.058 0.000 0.942 176 D HN 0.298 nan 8.370 nan 0.000 0.467 177 A N 0.135 123.015 122.820 0.099 0.000 1.877 177 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 177 A C 2.127 179.779 177.584 0.113 0.000 1.186 177 A CA 1.056 53.147 52.037 0.090 0.000 0.620 177 A CB -1.064 17.993 19.000 0.095 0.000 0.822 177 A HN 0.321 nan 8.150 nan 0.000 0.443 178 F N 0.755 120.721 119.950 0.025 0.000 2.234 178 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 178 F C 2.405 178.218 175.800 0.021 0.000 1.087 178 F CA 1.062 59.077 58.000 0.024 0.000 1.340 178 F CB -0.113 38.906 39.000 0.032 0.000 1.031 178 F HN 0.260 nan 8.300 nan 0.000 0.500 179 A N 0.015 122.836 122.820 0.001 0.000 1.855 179 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 179 A C 2.241 179.739 177.584 -0.143 0.000 1.191 179 A CA 1.929 53.915 52.037 -0.085 0.000 0.613 179 A CB -1.337 17.683 19.000 0.034 0.000 0.829 179 A HN 0.237 nan 8.150 nan 0.000 0.442 180 V N 0.142 120.008 119.914 -0.081 0.000 2.287 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 180 V C 3.070 179.092 176.094 -0.120 0.000 1.053 180 V CA 2.049 64.301 62.300 -0.081 0.000 1.027 180 V CB -1.492 30.308 31.823 -0.039 0.000 0.646 180 V HN 0.618 nan 8.190 nan 0.000 0.447 181 A N -0.375 122.364 122.820 -0.136 0.000 1.917 181 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 181 A C 2.573 180.023 177.584 -0.224 0.000 1.182 181 A CA 2.565 54.512 52.037 -0.151 0.000 0.633 181 A CB -0.876 18.054 19.000 -0.117 0.000 0.819 181 A HN 0.517 nan 8.150 nan 0.000 0.448 182 S N -1.573 113.897 115.700 -0.384 0.000 2.406 182 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 182 S C 2.156 176.637 174.600 -0.199 0.000 1.020 182 S CA 1.300 59.285 58.200 -0.358 0.000 0.965 182 S CB -0.346 62.519 63.200 -0.559 0.000 0.798 182 S HN 0.573 nan 8.310 nan 0.000 0.488 183 Q N 1.399 121.091 119.800 -0.180 0.000 2.016 183 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 183 Q C 2.022 177.950 176.000 -0.120 0.000 0.978 183 Q CA 1.487 57.206 55.803 -0.138 0.000 0.833 183 Q CB -0.835 27.825 28.738 -0.129 0.000 0.895 183 Q HN 0.703 nan 8.270 nan 0.000 0.427 184 N N 0.501 119.136 118.700 -0.108 0.000 2.104 184 N HA -0.161 4.578 4.740 -0.000 0.000 0.190 184 N C 1.770 177.232 175.510 -0.080 0.000 1.024 184 N CA 0.900 53.897 53.050 -0.088 0.000 0.853 184 N CB -0.007 38.439 38.487 -0.069 0.000 1.008 184 N HN 0.171 nan 8.380 nan 0.000 0.424 185 K N 0.735 121.087 120.400 -0.080 0.000 2.097 185 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 185 K C 2.142 178.721 176.600 -0.034 0.000 1.049 185 K CA 1.165 57.414 56.287 -0.064 0.000 0.933 185 K CB -0.084 32.375 32.500 -0.069 0.000 0.717 185 K HN 0.170 nan 8.250 nan 0.000 0.442 186 A N 1.365 124.175 122.820 -0.017 0.000 1.930 186 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 186 A C 2.087 179.687 177.584 0.026 0.000 1.175 186 A CA 1.224 53.304 52.037 0.072 0.000 0.627 186 A CB -0.262 18.747 19.000 0.015 0.000 0.815 186 A HN 0.211 nan 8.150 nan 0.000 0.443 187 E N 0.136 120.276 120.200 -0.100 0.000 2.106 187 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 187 E C 2.182 178.722 176.600 -0.099 0.000 0.984 187 E CA 1.171 57.451 56.400 -0.200 0.000 0.806 187 E CB -0.176 29.389 29.700 -0.226 0.000 0.750 187 E HN 0.502 nan 8.360 nan 0.000 0.458 188 A N 1.074 123.855 122.820 -0.066 0.000 1.874 188 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 188 A C 2.407 179.949 177.584 -0.070 0.000 1.189 188 A CA 1.575 53.579 52.037 -0.055 0.000 0.615 188 A CB -0.642 18.324 19.000 -0.056 0.000 0.830 188 A HN 0.302 nan 8.150 nan 0.000 0.443 189 A N -0.412 122.345 122.820 -0.105 0.000 1.978 189 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 189 A C 2.189 179.603 177.584 -0.283 0.000 1.170 189 A CA 1.990 53.872 52.037 -0.258 0.000 0.636 189 A CB -0.543 18.210 19.000 -0.411 0.000 0.810 189 A HN 0.718 nan 8.150 nan 0.000 0.448 190 Q N -0.249 119.554 119.800 0.004 0.000 2.020 190 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 190 Q C 1.923 177.983 176.000 0.099 0.000 0.974 190 Q CA 1.533 57.472 55.803 0.226 0.000 0.829 190 Q CB -0.186 28.753 28.738 0.336 0.000 0.894 190 Q HN 0.599 nan 8.270 nan 0.000 0.433 191 K N 0.305 120.742 120.400 0.060 0.000 2.152 191 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 191 K C 0.942 177.554 176.600 0.019 0.000 1.048 191 K CA 1.282 57.602 56.287 0.056 0.000 0.933 191 K CB 0.033 32.564 32.500 0.052 0.000 0.721 191 K HN 0.359 nan 8.250 nan 0.000 0.447 192 D N -0.042 120.347 120.400 -0.018 0.000 2.324 192 D HA 0.030 4.670 4.640 -0.000 0.000 0.235 192 D C 0.799 177.073 176.300 -0.043 0.000 1.095 192 D CA 0.468 54.446 54.000 -0.036 0.000 0.871 192 D CB 0.255 41.019 40.800 -0.060 0.000 0.906 192 D HN 0.357 nan 8.370 nan 0.000 0.522 193 G N 1.865 110.651 108.800 -0.022 0.000 2.225 193 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.267 193 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.267 193 G C 1.126 175.992 174.900 -0.057 0.000 1.024 193 G CA 0.058 45.154 45.100 -0.007 0.000 0.784 193 G HN 0.350 nan 8.290 nan 0.000 0.507 194 R N -1.261 119.136 120.500 -0.172 0.000 2.276 194 R HA 0.141 4.480 4.340 -0.000 0.000 0.203 194 R C 1.405 177.528 176.300 -0.294 0.000 1.017 194 R CA 0.801 56.745 56.100 -0.259 0.000 1.010 194 R CB -0.105 29.972 30.300 -0.371 0.000 0.900 194 R HN 0.464 nan 8.270 nan 0.000 0.469 195 F N 0.787 120.716 119.950 -0.034 0.000 2.776 195 F HA 0.138 4.664 4.527 -0.000 0.000 0.300 195 F C 2.166 177.908 175.800 -0.095 0.000 1.116 195 F CA 0.075 58.037 58.000 -0.064 0.000 1.375 195 F CB -0.079 38.894 39.000 -0.045 0.000 1.109 195 F HN -0.138 nan 8.300 nan 0.000 0.585 196 K N 0.815 121.256 120.400 0.069 0.000 2.009 196 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 196 K C 1.466 178.037 176.600 -0.049 0.000 1.049 196 K CA 2.229 58.529 56.287 0.023 0.000 0.929 196 K CB -0.149 32.363 32.500 0.021 0.000 0.714 196 K HN 0.046 nan 8.250 nan 0.000 0.440 197 D N 0.494 120.844 120.400 -0.084 0.000 2.092 197 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 197 D C 1.879 177.850 176.300 -0.547 0.000 0.994 197 D CA 1.916 55.821 54.000 -0.158 0.000 0.828 197 D CB -0.259 40.579 40.800 0.063 0.000 0.963 197 D HN 0.570 nan 8.370 nan 0.000 0.450 198 E N 0.505 120.174 120.200 -0.885 0.000 2.106 198 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 198 E C 0.629 176.988 176.600 -0.402 0.000 0.984 198 E CA 0.470 56.223 56.400 -1.077 0.000 0.806 198 E CB -0.212 29.052 29.700 -0.727 0.000 0.750 198 E HN 0.256 nan 8.360 nan 0.000 0.458 199 I N 2.700 123.146 120.570 -0.207 0.000 2.452 199 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 199 I C -0.226 175.860 176.117 -0.051 0.000 1.079 199 I CA -0.413 60.836 61.300 -0.083 0.000 1.387 199 I CB 1.424 39.412 38.000 -0.020 0.000 1.404 199 I HN 0.012 nan 8.210 nan 0.000 0.522 200 V N 9.683 129.586 119.914 -0.019 0.000 2.370 200 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 200 V C -2.159 173.968 176.094 0.054 0.000 1.029 200 V CA -2.101 60.207 62.300 0.014 0.000 0.870 200 V CB 1.484 33.319 31.823 0.020 0.000 0.984 200 V HN 0.516 nan 8.190 nan 0.000 0.451 201 P HA 0.096 nan 4.420 nan 0.000 0.265 201 P C -1.170 176.210 177.300 0.133 0.000 1.187 201 P CA 0.378 63.536 63.100 0.096 0.000 0.766 201 P CB 0.135 31.867 31.700 0.053 0.000 0.820 202 F N 3.810 123.779 119.950 0.032 0.000 2.450 202 F HA 0.452 4.979 4.527 -0.001 0.000 0.332 202 F C -0.314 175.511 175.800 0.042 0.000 1.093 202 F CA -0.944 57.051 58.000 -0.008 0.000 1.003 202 F CB 0.884 39.810 39.000 -0.122 0.000 1.151 202 F HN 0.099 nan 8.300 nan 0.000 0.474 203 I N 7.463 127.544 120.570 -0.815 0.000 2.282 203 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 203 I C -0.331 175.451 176.117 -0.558 0.000 1.090 203 I CA -0.499 60.501 61.300 -0.500 0.000 1.231 203 I CB 0.670 38.440 38.000 -0.383 0.000 1.434 203 I HN 0.277 nan 8.210 nan 0.000 0.487 204 V N 7.404 127.272 119.914 -0.076 0.000 2.382 204 V HA -0.014 4.105 4.120 -0.000 0.000 0.250 204 V C 1.079 177.184 176.094 0.019 0.000 1.069 204 V CA -0.281 62.100 62.300 0.134 0.000 1.130 204 V CB -0.874 31.111 31.823 0.271 0.000 1.165 204 V HN 0.508 nan 8.190 nan 0.000 0.483 205 K N 3.863 124.241 120.400 -0.036 0.000 2.447 205 K HA 0.273 4.593 4.320 -0.000 0.000 0.281 205 K C 0.508 177.113 176.600 0.009 0.000 1.031 205 K CA 0.330 56.597 56.287 -0.033 0.000 1.019 205 K CB 1.117 33.590 32.500 -0.046 0.000 0.918 205 K HN 0.777 nan 8.250 nan 0.000 0.476 206 G N 2.694 111.496 108.800 0.002 0.000 2.643 206 G HA2 0.213 4.173 3.960 -0.000 0.000 0.305 206 G HA3 0.213 4.173 3.960 -0.000 0.000 0.305 206 G C 0.934 175.835 174.900 0.002 0.000 1.387 206 G CA -0.726 44.380 45.100 0.010 0.000 0.982 206 G HN 0.490 nan 8.290 nan 0.000 0.501 207 R N 1.693 122.195 120.500 0.005 0.000 2.105 207 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 207 R C 0.138 176.438 176.300 -0.000 0.000 1.135 207 R CA 1.023 57.124 56.100 0.002 0.000 0.967 207 R CB -0.282 30.020 30.300 0.004 0.000 0.861 207 R HN 0.417 nan 8.270 nan 0.000 0.442 208 K N 0.801 121.202 120.400 0.001 0.000 2.724 208 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 208 K C -0.770 175.829 176.600 -0.002 0.000 1.099 208 K CA 0.247 56.533 56.287 -0.001 0.000 1.025 208 K CB 1.205 33.704 32.500 -0.001 0.000 1.509 208 K HN 0.517 nan 8.250 nan 0.000 0.564 209 G N 2.046 110.844 108.800 -0.003 0.000 3.353 209 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.682 209 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.682 209 G C -1.182 173.717 174.900 -0.003 0.000 1.192 209 G CA -1.099 43.999 45.100 -0.004 0.000 1.111 209 G HN 0.309 nan 8.290 nan 0.000 0.493 210 D N 0.734 121.129 120.400 -0.008 0.000 2.345 210 D HA 0.574 5.213 4.640 -0.000 0.000 0.247 210 D C 0.867 177.163 176.300 -0.007 0.000 1.108 210 D CA 0.402 54.395 54.000 -0.013 0.000 0.894 210 D CB 1.154 41.938 40.800 -0.026 0.000 1.203 210 D HN 0.460 nan 8.370 nan 0.000 0.430 211 I N 1.373 121.944 120.570 0.002 0.000 2.466 211 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 211 I C -0.158 175.977 176.117 0.029 0.000 1.026 211 I CA -0.586 60.725 61.300 0.018 0.000 1.078 211 I CB 2.188 40.208 38.000 0.033 0.000 1.249 211 I HN 0.023 nan 8.210 nan 0.000 0.429 212 T N 5.627 120.197 114.554 0.026 0.000 2.753 212 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 212 T C -0.145 174.603 174.700 0.080 0.000 0.981 212 T CA -0.391 61.733 62.100 0.039 0.000 0.956 212 T CB 1.109 69.984 68.868 0.012 0.000 0.936 212 T HN 0.179 nan 8.240 nan 0.000 0.463 213 V N 4.768 124.779 119.914 0.162 0.000 2.350 213 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 213 V C -0.018 176.182 176.094 0.177 0.000 1.028 213 V CA -0.798 61.603 62.300 0.168 0.000 0.860 213 V CB 1.176 33.133 31.823 0.224 0.000 0.990 213 V HN 0.984 nan 8.190 nan 0.000 0.453 214 D N 2.840 123.301 120.400 0.102 0.000 2.865 214 D HA 0.511 5.151 4.640 -0.000 0.000 0.347 214 D C -0.294 176.041 176.300 0.057 0.000 1.498 214 D CA -0.043 54.009 54.000 0.087 0.000 0.787 214 D CB 1.019 41.858 40.800 0.066 0.000 1.190 214 D HN 0.604 nan 8.370 nan 0.000 0.445 215 A N 0.324 123.169 122.820 0.042 0.000 2.465 215 A HA 0.430 4.750 4.320 -0.000 0.000 0.292 215 A C -1.090 176.483 177.584 -0.017 0.000 1.041 215 A CA -0.873 51.176 52.037 0.020 0.000 0.718 215 A CB 1.193 20.215 19.000 0.036 0.000 1.266 215 A HN 0.043 nan 8.150 nan 0.000 0.403 216 D N 3.027 123.385 120.400 -0.070 0.000 2.383 216 D HA 0.012 4.652 4.640 -0.000 0.000 0.275 216 D C 1.171 177.452 176.300 -0.031 0.000 1.344 216 D CA 0.681 54.623 54.000 -0.097 0.000 0.984 216 D CB 0.756 41.408 40.800 -0.248 0.000 1.104 216 D HN 0.808 nan 8.370 nan 0.000 0.524 217 E N 1.375 121.565 120.200 -0.016 0.000 2.435 217 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 217 E C 1.291 177.931 176.600 0.067 0.000 1.029 217 E CA 0.245 56.651 56.400 0.011 0.000 0.865 217 E CB -0.120 29.556 29.700 -0.040 0.000 0.833 217 E HN 0.457 nan 8.360 nan 0.000 0.510 218 Y N 1.762 122.026 120.300 -0.060 0.000 2.561 218 Y HA 0.206 4.755 4.550 -0.001 0.000 0.291 218 Y C 0.383 176.261 175.900 -0.037 0.000 1.141 218 Y CA -0.365 57.709 58.100 -0.044 0.000 1.303 218 Y CB 0.264 38.693 38.460 -0.051 0.000 1.015 218 Y HN -0.070 nan 8.280 nan 0.000 0.547 219 I N 4.548 125.072 120.570 -0.075 0.000 2.436 219 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 219 I C -0.043 176.009 176.117 -0.108 0.000 1.083 219 I CA -0.040 61.172 61.300 -0.146 0.000 1.372 219 I CB 0.322 38.243 38.000 -0.132 0.000 1.408 219 I HN 0.054 nan 8.210 nan 0.000 0.516 220 R N 4.988 125.389 120.500 -0.165 0.000 2.254 220 R HA 0.419 4.759 4.340 -0.000 0.000 0.318 220 R C -0.857 175.421 176.300 -0.038 0.000 1.031 220 R CA -0.828 55.239 56.100 -0.055 0.000 0.905 220 R CB 0.481 30.710 30.300 -0.119 0.000 1.050 220 R HN 0.465 nan 8.270 nan 0.000 0.456 221 H N 1.013 120.043 119.070 -0.066 0.000 2.610 221 H HA 0.269 4.825 4.556 -0.000 0.000 0.336 221 H C 0.996 176.299 175.328 -0.042 0.000 1.087 221 H CA 0.878 56.899 56.048 -0.045 0.000 1.405 221 H CB 1.335 31.077 29.762 -0.032 0.000 1.460 221 H HN 0.986 nan 8.280 nan 0.000 0.538 222 G N 1.945 110.766 108.800 0.036 0.000 2.368 222 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.290 222 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.290 222 G C 0.241 175.134 174.900 -0.012 0.000 1.098 222 G CA -0.104 45.003 45.100 0.013 0.000 1.073 222 G HN 0.911 nan 8.290 nan 0.000 0.511 223 A N 1.369 124.167 122.820 -0.037 0.000 2.639 223 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 223 A C 1.271 178.836 177.584 -0.032 0.000 1.443 223 A CA 0.963 52.974 52.037 -0.045 0.000 1.117 223 A CB -0.364 18.595 19.000 -0.069 0.000 1.098 223 A HN 1.934 nan 8.150 nan 0.000 0.552 224 T N 0.955 115.496 114.554 -0.022 0.000 2.814 224 T HA 0.253 4.602 4.350 -0.000 0.000 0.297 224 T C 0.958 175.650 174.700 -0.013 0.000 0.956 224 T CA -0.482 61.609 62.100 -0.015 0.000 1.123 224 T CB 0.759 69.621 68.868 -0.010 0.000 0.902 224 T HN 0.545 nan 8.240 nan 0.000 0.528 225 L N 2.005 123.222 121.223 -0.009 0.000 2.265 225 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 225 L C 1.719 178.590 176.870 0.001 0.000 1.117 225 L CA 1.724 56.562 54.840 -0.003 0.000 0.782 225 L CB -0.834 41.226 42.059 0.002 0.000 0.914 225 L HN 0.698 nan 8.230 nan 0.000 0.441 226 D N -0.688 119.712 120.400 -0.001 0.000 2.084 226 D HA -0.151 4.488 4.640 -0.000 0.000 0.196 226 D C 2.318 178.618 176.300 0.000 0.000 0.985 226 D CA 1.791 55.791 54.000 0.001 0.000 0.826 226 D CB -0.180 40.620 40.800 -0.000 0.000 0.978 226 D HN 0.561 nan 8.370 nan 0.000 0.456 227 S N 0.032 115.730 115.700 -0.004 0.000 2.474 227 S HA -0.139 4.330 4.470 -0.000 0.000 0.235 227 S C 1.878 176.475 174.600 -0.004 0.000 0.997 227 S CA 0.584 58.781 58.200 -0.005 0.000 0.949 227 S CB -0.163 63.031 63.200 -0.010 0.000 0.766 227 S HN 0.059 nan 8.310 nan 0.000 0.517 228 M N 2.054 121.653 119.600 -0.002 0.000 2.319 228 M HA 0.314 4.794 4.480 -0.000 0.000 0.265 228 M C 1.706 178.014 176.300 0.013 0.000 1.068 228 M CA 1.132 56.434 55.300 0.003 0.000 1.118 228 M CB -0.469 32.134 32.600 0.004 0.000 1.395 228 M HN 0.420 nan 8.290 nan 0.000 0.435 229 A N -1.416 121.411 122.820 0.011 0.000 2.460 229 A HA 0.193 4.513 4.320 -0.000 0.000 0.258 229 A C 1.625 179.215 177.584 0.010 0.000 1.300 229 A CA -0.081 51.965 52.037 0.015 0.000 0.913 229 A CB -0.357 18.652 19.000 0.016 0.000 1.031 229 A HN 0.466 nan 8.150 nan 0.000 0.512 230 K N -0.598 119.805 120.400 0.006 0.000 2.335 230 K HA 0.294 4.614 4.320 -0.000 0.000 0.195 230 K C 0.119 176.719 176.600 0.001 0.000 1.058 230 K CA -0.067 56.221 56.287 0.002 0.000 0.988 230 K CB 0.146 32.645 32.500 -0.000 0.000 0.880 230 K HN 0.403 nan 8.250 nan 0.000 0.513 231 L N 1.782 123.005 121.223 0.000 0.000 2.482 231 L HA 0.059 4.398 4.340 -0.000 0.000 0.273 231 L C 0.486 177.354 176.870 -0.003 0.000 1.228 231 L CA 0.075 54.913 54.840 -0.004 0.000 0.827 231 L CB 0.261 42.318 42.059 -0.004 0.000 1.099 231 L HN 0.050 nan 8.230 nan 0.000 0.494 232 R N 1.238 121.730 120.500 -0.012 0.000 2.668 232 R HA 0.390 4.729 4.340 -0.000 0.000 0.279 232 R C -2.333 173.952 176.300 -0.025 0.000 0.976 232 R CA -1.812 54.279 56.100 -0.014 0.000 0.978 232 R CB 0.969 31.259 30.300 -0.016 0.000 1.133 232 R HN 0.326 nan 8.270 nan 0.000 0.484 233 P HA -0.063 nan 4.420 nan 0.000 0.264 233 P C -0.537 176.713 177.300 -0.083 0.000 1.183 233 P CA 0.454 63.544 63.100 -0.018 0.000 0.763 233 P CB 0.805 32.511 31.700 0.009 0.000 0.807 234 A N 1.794 124.502 122.820 -0.187 0.000 2.220 234 A HA 0.168 4.488 4.320 -0.000 0.000 0.211 234 A C 0.875 178.096 177.584 -0.605 0.000 1.176 234 A CA 0.696 52.476 52.037 -0.428 0.000 0.834 234 A CB -0.544 18.087 19.000 -0.615 0.000 0.868 234 A HN 0.461 nan 8.150 nan 0.000 0.488 235 F N -0.695 119.233 119.950 -0.038 0.000 2.532 235 F HA 0.256 4.783 4.527 -0.000 0.000 0.276 235 F C 0.457 176.235 175.800 -0.037 0.000 0.911 235 F CA -0.407 57.562 58.000 -0.051 0.000 1.196 235 F CB -0.111 38.837 39.000 -0.087 0.000 1.087 235 F HN 0.024 nan 8.300 nan 0.000 0.775 236 D N 0.916 121.410 120.400 0.156 0.000 2.277 236 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 236 D C 0.791 177.114 176.300 0.037 0.000 1.134 236 D CA 0.040 54.080 54.000 0.067 0.000 0.863 236 D CB 1.539 42.360 40.800 0.035 0.000 1.143 236 D HN -0.196 nan 8.370 nan 0.000 0.458 237 K N 1.970 122.386 120.400 0.027 0.000 2.362 237 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 237 K C 0.446 177.052 176.600 0.011 0.000 1.045 237 K CA 1.134 57.430 56.287 0.015 0.000 0.936 237 K CB -0.059 32.451 32.500 0.016 0.000 0.747 237 K HN 0.694 nan 8.250 nan 0.000 0.467 238 E N -2.216 117.992 120.200 0.013 0.000 3.956 238 E HA 0.231 4.581 4.350 -0.000 0.000 0.177 238 E C 0.339 176.946 176.600 0.012 0.000 1.028 238 E CA -0.389 56.017 56.400 0.011 0.000 1.463 238 E CB 0.096 29.801 29.700 0.008 0.000 1.145 238 E HN 0.060 nan 8.360 nan 0.000 0.423 239 G N 0.114 108.925 108.800 0.019 0.000 2.574 239 G HA2 0.233 4.193 3.960 -0.000 0.000 0.248 239 G HA3 0.233 4.193 3.960 -0.000 0.000 0.248 239 G C 0.394 175.311 174.900 0.029 0.000 1.422 239 G CA 0.315 45.427 45.100 0.021 0.000 1.051 239 G HN 0.084 nan 8.290 nan 0.000 0.560 240 T N -1.681 112.894 114.554 0.035 0.000 2.971 240 T HA 0.223 4.573 4.350 -0.000 0.000 0.252 240 T C 0.481 175.225 174.700 0.074 0.000 1.022 240 T CA 0.009 62.136 62.100 0.045 0.000 0.980 240 T CB -0.002 68.888 68.868 0.037 0.000 1.044 240 T HN 0.163 nan 8.240 nan 0.000 0.501 241 V N 3.443 123.417 119.914 0.100 0.000 2.546 241 V HA 0.607 4.727 4.120 -0.000 0.000 0.284 241 V C 0.580 176.775 176.094 0.168 0.000 1.050 241 V CA -0.359 62.048 62.300 0.177 0.000 0.981 241 V CB 1.028 32.991 31.823 0.233 0.000 0.990 241 V HN 0.621 nan 8.190 nan 0.000 0.474 242 T N 1.144 115.789 114.554 0.152 0.000 2.865 242 T HA 0.661 5.011 4.350 -0.000 0.000 0.294 242 T C 1.013 175.754 174.700 0.069 0.000 1.119 242 T CA -0.020 62.113 62.100 0.055 0.000 1.007 242 T CB 1.918 70.806 68.868 0.035 0.000 1.225 242 T HN 0.731 nan 8.240 nan 0.000 0.515 243 A N 0.582 123.397 122.820 -0.008 0.000 1.986 243 A HA 0.112 4.432 4.320 -0.000 0.000 0.220 243 A C 2.305 179.919 177.584 0.050 0.000 1.171 243 A CA 2.393 54.439 52.037 0.016 0.000 0.640 243 A CB -1.677 17.315 19.000 -0.012 0.000 0.811 243 A HN 1.254 nan 8.150 nan 0.000 0.451 244 G N 0.521 109.344 108.800 0.040 0.000 2.408 244 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 244 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 244 G C 0.993 175.930 174.900 0.062 0.000 1.150 244 G CA 1.163 46.283 45.100 0.033 0.000 0.776 244 G HN 0.791 nan 8.290 nan 0.000 0.542 245 N N -0.090 118.676 118.700 0.111 0.000 2.204 245 N HA 0.495 5.235 4.740 -0.000 0.000 0.219 245 N C 0.147 175.794 175.510 0.229 0.000 1.151 245 N CA 0.179 53.327 53.050 0.162 0.000 0.867 245 N CB 0.606 39.197 38.487 0.173 0.000 1.043 245 N HN 0.313 nan 8.380 nan 0.000 0.516 246 A N 0.131 123.072 122.820 0.202 0.000 2.356 246 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 246 A C 0.361 177.926 177.584 -0.031 0.000 1.119 246 A CA -0.583 51.548 52.037 0.156 0.000 0.790 246 A CB 0.860 20.099 19.000 0.398 0.000 1.273 246 A HN 0.335 nan 8.150 nan 0.000 0.452 247 S N 0.581 116.114 115.700 -0.279 0.000 2.606 247 S HA 0.609 5.079 4.470 -0.000 0.000 0.257 247 S C 0.545 175.071 174.600 -0.123 0.000 1.327 247 S CA 0.147 58.243 58.200 -0.174 0.000 0.984 247 S CB 0.736 63.779 63.200 -0.261 0.000 0.941 247 S HN 1.668 nan 8.310 nan 0.000 0.576 248 G N -0.778 107.947 108.800 -0.126 0.000 3.013 248 G HA2 0.609 4.569 3.960 -0.000 0.000 0.278 248 G HA3 0.609 4.569 3.960 -0.000 0.000 0.278 248 G C -1.138 173.574 174.900 -0.313 0.000 1.353 248 G CA -1.363 43.617 45.100 -0.200 0.000 1.043 248 G HN 0.762 nan 8.290 nan 0.000 0.523 249 L N 0.700 121.695 121.223 -0.381 0.000 2.292 249 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 249 L C -0.369 176.308 176.870 -0.321 0.000 1.065 249 L CA -0.602 53.985 54.840 -0.421 0.000 0.806 249 L CB 1.092 42.625 42.059 -0.876 0.000 1.175 249 L HN 0.413 nan 8.230 nan 0.000 0.431 250 N N 0.731 119.314 118.700 -0.195 0.000 2.708 250 N HA 0.487 5.226 4.740 -0.000 0.000 0.257 250 N C -1.734 173.768 175.510 -0.013 0.000 1.373 250 N CA -0.850 52.127 53.050 -0.123 0.000 0.843 250 N CB 1.762 40.115 38.487 -0.225 0.000 1.503 250 N HN 0.417 nan 8.380 nan 0.000 0.504 251 D N -0.603 119.823 120.400 0.043 0.000 2.374 251 D HA 0.830 5.469 4.640 -0.000 0.000 0.239 251 D C 0.129 176.477 176.300 0.078 0.000 0.991 251 D CA -0.169 53.884 54.000 0.089 0.000 0.960 251 D CB 1.843 42.768 40.800 0.208 0.000 1.284 251 D HN 0.677 nan 8.370 nan 0.000 0.512 252 G N -1.148 107.636 108.800 -0.026 0.000 2.350 252 G HA2 0.577 4.537 3.960 -0.000 0.000 0.304 252 G HA3 0.577 4.537 3.960 -0.000 0.000 0.304 252 G C -1.966 172.841 174.900 -0.154 0.000 1.421 252 G CA -0.187 44.851 45.100 -0.104 0.000 0.934 252 G HN 0.628 nan 8.290 nan 0.000 0.632 253 A N -0.944 121.770 122.820 -0.176 0.000 2.515 253 A HA 1.161 5.481 4.320 -0.000 0.000 0.298 253 A C -0.110 177.415 177.584 -0.099 0.000 1.059 253 A CA 0.384 52.337 52.037 -0.140 0.000 0.698 253 A CB 1.608 20.505 19.000 -0.171 0.000 1.289 253 A HN 2.645 nan 8.150 nan 0.000 0.404 254 A N 0.063 122.840 122.820 -0.071 0.000 2.594 254 A HA 1.067 5.387 4.320 -0.000 0.000 0.295 254 A C -0.485 177.077 177.584 -0.035 0.000 1.071 254 A CA 0.071 52.082 52.037 -0.042 0.000 0.685 254 A CB 1.243 20.225 19.000 -0.029 0.000 1.285 254 A HN 2.784 nan 8.150 nan 0.000 0.405 255 A N -0.447 122.366 122.820 -0.011 0.000 2.544 255 A HA 0.970 5.290 4.320 -0.000 0.000 0.291 255 A C -0.752 176.841 177.584 0.016 0.000 1.055 255 A CA 0.074 52.102 52.037 -0.015 0.000 0.651 255 A CB 0.263 19.241 19.000 -0.037 0.000 1.296 255 A HN 2.668 nan 8.150 nan 0.000 0.431 256 A N -0.032 122.788 122.820 0.000 0.000 2.435 256 A HA 0.775 5.095 4.320 -0.000 0.000 0.304 256 A C -1.026 176.556 177.584 -0.003 0.000 1.064 256 A CA -0.429 51.617 52.037 0.014 0.000 0.727 256 A CB 1.224 20.230 19.000 0.010 0.000 1.284 256 A HN 1.692 nan 8.150 nan 0.000 0.415 257 L N 2.351 123.578 121.223 0.007 0.000 2.292 257 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 257 L C -1.383 175.484 176.870 -0.005 0.000 1.065 257 L CA -0.792 54.047 54.840 -0.001 0.000 0.806 257 L CB 0.782 42.846 42.059 0.008 0.000 1.175 257 L HN 0.528 nan 8.230 nan 0.000 0.431 258 L N 6.438 127.655 121.223 -0.010 0.000 2.362 258 L HA 0.618 4.957 4.340 -0.000 0.000 0.275 258 L C -0.046 176.823 176.870 -0.001 0.000 0.998 258 L CA -0.343 54.492 54.840 -0.009 0.000 0.820 258 L CB 1.359 43.407 42.059 -0.019 0.000 1.270 258 L HN 0.791 nan 8.230 nan 0.000 0.415 259 M N 0.406 120.007 119.600 0.002 0.000 3.079 259 M HA 0.671 5.151 4.480 -0.000 0.000 0.277 259 M C -0.254 176.051 176.300 0.009 0.000 1.317 259 M CA -0.789 54.515 55.300 0.007 0.000 0.793 259 M CB 2.151 34.755 32.600 0.007 0.000 1.690 259 M HN 0.396 nan 8.290 nan 0.000 0.451 260 S N -0.564 115.143 115.700 0.012 0.000 2.592 260 S HA 0.183 4.653 4.470 -0.000 0.000 0.271 260 S C 0.642 175.250 174.600 0.013 0.000 1.326 260 S CA 0.192 58.401 58.200 0.014 0.000 1.024 260 S CB 1.423 64.632 63.200 0.015 0.000 0.921 260 S HN 0.949 nan 8.310 nan 0.000 0.527 261 E N 2.058 122.267 120.200 0.015 0.000 2.118 261 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 261 E C 2.028 178.636 176.600 0.013 0.000 0.992 261 E CA 1.349 57.758 56.400 0.014 0.000 0.804 261 E CB -0.604 29.107 29.700 0.019 0.000 0.741 261 E HN 0.881 nan 8.360 nan 0.000 0.458 262 A N 0.550 123.378 122.820 0.013 0.000 2.015 262 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 262 A C 1.987 179.577 177.584 0.011 0.000 1.163 262 A CA 1.641 53.685 52.037 0.012 0.000 0.646 262 A CB -0.455 18.552 19.000 0.013 0.000 0.806 262 A HN 0.353 nan 8.150 nan 0.000 0.448 263 E N 0.341 120.547 120.200 0.011 0.000 2.046 263 E HA 0.009 4.358 4.350 -0.000 0.000 0.190 263 E C 1.979 178.584 176.600 0.008 0.000 0.982 263 E CA 1.493 57.899 56.400 0.010 0.000 0.800 263 E CB -0.452 29.254 29.700 0.010 0.000 0.756 263 E HN 0.417 nan 8.360 nan 0.000 0.449 264 A N 0.102 122.927 122.820 0.007 0.000 2.015 264 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 264 A C 2.346 179.934 177.584 0.005 0.000 1.163 264 A CA 1.656 53.697 52.037 0.005 0.000 0.646 264 A CB -0.973 18.029 19.000 0.003 0.000 0.806 264 A HN 0.336 nan 8.150 nan 0.000 0.448 265 S N 0.075 115.779 115.700 0.007 0.000 2.365 265 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 265 S C 2.191 176.795 174.600 0.006 0.000 1.039 265 S CA 1.931 60.135 58.200 0.007 0.000 1.033 265 S CB -0.314 62.891 63.200 0.008 0.000 0.887 265 S HN 0.692 nan 8.310 nan 0.000 0.447 266 R N 0.419 120.923 120.500 0.007 0.000 2.075 266 R HA 0.102 4.441 4.340 -0.000 0.000 0.232 266 R C 2.648 178.952 176.300 0.006 0.000 1.126 266 R CA 1.393 57.497 56.100 0.007 0.000 0.963 266 R CB -0.347 29.957 30.300 0.007 0.000 0.858 266 R HN 0.378 nan 8.270 nan 0.000 0.435 267 R N 0.163 120.667 120.500 0.006 0.000 2.237 267 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 267 R C 0.987 177.291 176.300 0.006 0.000 1.080 267 R CA 0.773 56.876 56.100 0.006 0.000 0.995 267 R CB -0.093 30.211 30.300 0.007 0.000 0.875 267 R HN 0.501 nan 8.270 nan 0.000 0.462 268 G N 1.443 110.246 108.800 0.005 0.000 2.176 268 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.252 268 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.252 268 G C 0.135 175.036 174.900 0.003 0.000 1.024 268 G CA -0.068 45.034 45.100 0.004 0.000 0.755 268 G HN 0.252 nan 8.290 nan 0.000 0.507 269 I N 0.328 120.899 120.570 0.002 0.000 2.474 269 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 269 I C 0.779 176.893 176.117 -0.005 0.000 1.048 269 I CA -0.436 60.864 61.300 -0.000 0.000 1.383 269 I CB 1.223 39.223 38.000 0.000 0.000 1.412 269 I HN -0.009 nan 8.210 nan 0.000 0.531 270 Q N 7.442 127.236 119.800 -0.010 0.000 2.389 270 Q HA 0.295 4.635 4.340 -0.000 0.000 0.244 270 Q C -2.252 173.730 176.000 -0.030 0.000 1.056 270 Q CA -1.639 54.153 55.803 -0.017 0.000 0.908 270 Q CB 0.908 29.634 28.738 -0.019 0.000 1.273 270 Q HN 0.317 nan 8.270 nan 0.000 0.471 271 P HA -0.002 nan 4.420 nan 0.000 0.269 271 P C 0.663 177.927 177.300 -0.061 0.000 1.209 271 P CA -0.401 62.678 63.100 -0.034 0.000 0.776 271 P CB 0.814 32.504 31.700 -0.016 0.000 0.876 272 L N 0.920 122.091 121.223 -0.087 0.000 2.395 272 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 272 L C 1.206 178.031 176.870 -0.075 0.000 1.130 272 L CA 1.448 56.208 54.840 -0.133 0.000 0.826 272 L CB -1.578 40.357 42.059 -0.207 0.000 0.941 272 L HN 0.713 nan 8.230 nan 0.000 0.451 273 G N -0.434 108.346 108.800 -0.034 0.000 2.350 273 G HA2 0.135 4.095 3.960 -0.000 0.000 0.305 273 G HA3 0.135 4.095 3.960 -0.000 0.000 0.305 273 G C -1.192 173.721 174.900 0.021 0.000 1.479 273 G CA -0.915 44.188 45.100 0.004 0.000 0.949 273 G HN 0.048 nan 8.290 nan 0.000 0.651 274 R N 0.264 120.792 120.500 0.047 0.000 2.460 274 R HA 0.676 5.015 4.340 -0.000 0.000 0.303 274 R C -0.237 176.100 176.300 0.062 0.000 0.968 274 R CA -0.920 55.210 56.100 0.050 0.000 0.889 274 R CB 0.866 31.200 30.300 0.055 0.000 1.123 274 R HN 0.438 nan 8.270 nan 0.000 0.455 275 I N 5.225 125.822 120.570 0.045 0.000 2.436 275 I HA -0.012 4.158 4.170 -0.000 0.000 0.289 275 I C 1.097 177.231 176.117 0.029 0.000 1.083 275 I CA -0.081 61.245 61.300 0.043 0.000 1.372 275 I CB 1.622 39.646 38.000 0.040 0.000 1.408 275 I HN 0.550 nan 8.210 nan 0.000 0.516 276 V N 5.491 125.391 119.914 -0.023 0.000 3.471 276 V HA 0.111 4.231 4.120 -0.000 0.000 0.258 276 V C 0.668 176.685 176.094 -0.129 0.000 1.192 276 V CA 1.324 63.565 62.300 -0.098 0.000 1.116 276 V CB 0.138 31.826 31.823 -0.224 0.000 0.792 276 V HN 0.956 nan 8.190 nan 0.000 0.459 277 S N -1.053 114.603 115.700 -0.074 0.000 2.683 277 S HA 0.460 4.929 4.470 -0.000 0.000 0.264 277 S C -1.628 173.058 174.600 0.142 0.000 1.066 277 S CA -0.283 57.905 58.200 -0.020 0.000 0.846 277 S CB 0.923 64.019 63.200 -0.172 0.000 1.114 277 S HN 1.098 nan 8.310 nan 0.000 0.476 278 W N 0.240 121.499 121.300 -0.069 0.000 3.057 278 W HA 0.777 5.436 4.660 -0.000 0.000 0.328 278 W C -1.842 174.663 176.519 -0.023 0.000 1.232 278 W CA -0.629 56.695 57.345 -0.035 0.000 1.187 278 W CB 0.724 30.174 29.460 -0.016 0.000 1.417 278 W HN 1.711 nan 8.180 nan 0.000 0.569 279 A N 1.092 123.871 122.820 -0.069 0.000 2.586 279 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 279 A C -1.671 175.919 177.584 0.009 0.000 1.062 279 A CA -0.312 51.482 52.037 -0.405 0.000 0.666 279 A CB 1.521 20.343 19.000 -0.297 0.000 1.281 279 A HN 0.923 nan 8.150 nan 0.000 0.421 280 T N 0.262 114.788 114.554 -0.047 0.000 2.991 280 T HA 0.622 4.971 4.350 -0.000 0.000 0.303 280 T C -1.624 173.092 174.700 0.027 0.000 1.015 280 T CA -0.234 61.925 62.100 0.098 0.000 1.007 280 T CB 0.948 69.962 68.868 0.243 0.000 1.034 280 T HN 1.296 nan 8.240 nan 0.000 0.446 281 V N 3.215 123.149 119.914 0.034 0.000 2.925 281 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 281 V C 0.776 176.888 176.094 0.031 0.000 1.104 281 V CA -0.854 61.455 62.300 0.014 0.000 0.954 281 V CB 2.247 34.067 31.823 -0.006 0.000 1.022 281 V HN 1.046 nan 8.190 nan 0.000 0.427 282 G N 1.090 109.903 108.800 0.022 0.000 2.412 282 G HA2 0.725 4.685 3.960 -0.000 0.000 0.318 282 G HA3 0.725 4.685 3.960 -0.000 0.000 0.318 282 G C -0.654 174.257 174.900 0.019 0.000 1.146 282 G CA -0.269 44.846 45.100 0.026 0.000 0.882 282 G HN 1.202 nan 8.290 nan 0.000 0.501 283 V N -1.323 118.607 119.914 0.026 0.000 3.160 283 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 283 V C -0.329 175.779 176.094 0.023 0.000 1.181 283 V CA -1.359 60.956 62.300 0.026 0.000 1.047 283 V CB 1.853 33.701 31.823 0.041 0.000 1.068 283 V HN 0.640 nan 8.190 nan 0.000 0.441 284 D N 2.138 122.552 120.400 0.023 0.000 2.581 284 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 284 D C -1.610 174.718 176.300 0.046 0.000 1.145 284 D CA -0.450 53.564 54.000 0.023 0.000 0.866 284 D CB 1.848 42.661 40.800 0.022 0.000 1.151 284 D HN 0.425 nan 8.370 nan 0.000 0.500 285 P HA -0.179 nan 4.420 nan 0.000 0.215 285 P C 1.135 178.521 177.300 0.142 0.000 1.157 285 P CA 1.663 64.846 63.100 0.138 0.000 0.874 285 P CB 0.163 31.985 31.700 0.203 0.000 0.790 286 K N -0.458 119.974 120.400 0.053 0.000 2.160 286 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 286 K C 1.003 177.607 176.600 0.007 0.000 1.047 286 K CA 1.571 57.838 56.287 -0.034 0.000 0.930 286 K CB -0.622 31.768 32.500 -0.183 0.000 0.720 286 K HN 0.199 nan 8.250 nan 0.000 0.450 287 V N -0.492 119.437 119.914 0.025 0.000 2.737 287 V HA 0.148 4.268 4.120 -0.000 0.000 0.320 287 V C 1.027 177.154 176.094 0.056 0.000 1.174 287 V CA -0.570 61.751 62.300 0.034 0.000 1.355 287 V CB 0.024 31.882 31.823 0.059 0.000 1.558 287 V HN 0.151 nan 8.190 nan 0.000 0.618 288 M N 0.882 120.523 119.600 0.068 0.000 2.267 288 M HA 0.161 4.641 4.480 -0.000 0.000 0.263 288 M C 1.804 178.148 176.300 0.073 0.000 1.063 288 M CA 2.484 57.834 55.300 0.084 0.000 1.090 288 M CB -1.388 31.279 32.600 0.112 0.000 1.392 288 M HN 0.321 nan 8.290 nan 0.000 0.422 289 G N 0.363 109.197 108.800 0.058 0.000 2.450 289 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 289 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 289 G C 1.439 176.352 174.900 0.021 0.000 1.130 289 G CA 1.291 46.423 45.100 0.053 0.000 0.760 289 G HN 0.726 nan 8.290 nan 0.000 0.557 290 T N -1.266 113.303 114.554 0.025 0.000 3.439 290 T HA 0.352 4.702 4.350 -0.000 0.000 0.251 290 T C 1.964 176.683 174.700 0.032 0.000 1.108 290 T CA 0.707 62.818 62.100 0.018 0.000 0.982 290 T CB 0.440 69.367 68.868 0.099 0.000 1.024 290 T HN 0.142 nan 8.240 nan 0.000 0.573 291 G N 2.594 111.419 108.800 0.041 0.000 2.414 291 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.215 291 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.215 291 G C -0.768 174.158 174.900 0.045 0.000 1.188 291 G CA 0.180 45.310 45.100 0.050 0.000 0.783 291 G HN 0.470 nan 8.290 nan 0.000 0.537 292 P HA 0.061 nan 4.420 nan 0.000 0.231 292 P C 1.591 178.897 177.300 0.010 0.000 1.158 292 P CA 0.444 63.583 63.100 0.066 0.000 0.763 292 P CB 0.007 31.774 31.700 0.113 0.000 0.805 293 I N 0.066 120.620 120.570 -0.027 0.000 2.233 293 I HA -0.085 4.084 4.170 -0.000 0.000 0.243 293 I C -0.625 175.455 176.117 -0.062 0.000 1.093 293 I CA 1.463 62.714 61.300 -0.081 0.000 1.380 293 I CB -1.819 36.149 38.000 -0.053 0.000 1.067 293 I HN 0.025 nan 8.210 nan 0.000 0.413 294 P HA 0.114 nan 4.420 nan 0.000 0.239 294 P C 1.246 178.536 177.300 -0.018 0.000 1.188 294 P CA 0.740 63.828 63.100 -0.021 0.000 0.794 294 P CB 0.160 31.856 31.700 -0.006 0.000 0.937 295 A N -0.332 122.489 122.820 0.003 0.000 1.968 295 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 295 A C 2.239 179.838 177.584 0.025 0.000 1.169 295 A CA 1.771 53.821 52.037 0.021 0.000 0.638 295 A CB -1.262 17.774 19.000 0.060 0.000 0.812 295 A HN 0.107 nan 8.150 nan 0.000 0.446 296 S N -0.512 115.200 115.700 0.020 0.000 2.388 296 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 296 S C 2.018 176.617 174.600 -0.001 0.000 1.034 296 S CA 0.709 58.933 58.200 0.041 0.000 0.963 296 S CB -0.234 62.983 63.200 0.028 0.000 0.827 296 S HN 0.585 nan 8.310 nan 0.000 0.481 297 R N 1.321 121.792 120.500 -0.047 0.000 2.120 297 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 297 R C 2.227 178.505 176.300 -0.036 0.000 1.123 297 R CA 0.792 56.866 56.100 -0.044 0.000 0.975 297 R CB -0.175 30.091 30.300 -0.056 0.000 0.866 297 R HN 0.130 nan 8.270 nan 0.000 0.446 298 K N 1.117 121.491 120.400 -0.045 0.000 2.001 298 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 298 K C 1.973 178.519 176.600 -0.089 0.000 1.048 298 K CA 1.658 57.902 56.287 -0.071 0.000 0.932 298 K CB -0.264 32.185 32.500 -0.084 0.000 0.715 298 K HN 0.135 nan 8.250 nan 0.000 0.437 299 A N 1.287 124.066 122.820 -0.068 0.000 1.898 299 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 299 A C 2.423 179.940 177.584 -0.111 0.000 1.181 299 A CA 1.242 53.226 52.037 -0.087 0.000 0.620 299 A CB -0.563 18.428 19.000 -0.015 0.000 0.819 299 A HN 0.281 nan 8.150 nan 0.000 0.442 300 L N -0.651 120.548 121.223 -0.039 0.000 2.017 300 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 300 L C 2.668 179.516 176.870 -0.035 0.000 1.073 300 L CA 1.875 56.714 54.840 -0.003 0.000 0.745 300 L CB -0.661 41.459 42.059 0.100 0.000 0.894 300 L HN 0.635 nan 8.230 nan 0.000 0.432 301 E N 0.754 120.933 120.200 -0.035 0.000 2.070 301 E HA -0.289 4.060 4.350 -0.000 0.000 0.197 301 E C 2.347 178.904 176.600 -0.072 0.000 1.004 301 E CA 1.577 57.954 56.400 -0.039 0.000 0.805 301 E CB 0.016 29.689 29.700 -0.045 0.000 0.744 301 E HN 0.385 nan 8.360 nan 0.000 0.451 302 R N -0.236 120.195 120.500 -0.115 0.000 2.075 302 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 302 R C 2.385 178.580 176.300 -0.175 0.000 1.126 302 R CA 1.192 57.207 56.100 -0.141 0.000 0.963 302 R CB -0.250 29.945 30.300 -0.175 0.000 0.858 302 R HN 0.212 nan 8.270 nan 0.000 0.435 303 A N -0.144 122.507 122.820 -0.281 0.000 2.168 303 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 303 A C 1.537 178.935 177.584 -0.310 0.000 1.152 303 A CA 0.977 52.714 52.037 -0.499 0.000 0.716 303 A CB -0.283 18.054 19.000 -1.106 0.000 0.794 303 A HN 0.495 nan 8.150 nan 0.000 0.465 304 G N -2.930 105.816 108.800 -0.089 0.000 2.148 304 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 304 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 304 G C -0.174 174.898 174.900 0.287 0.000 0.981 304 G CA 0.343 45.494 45.100 0.085 0.000 0.670 304 G HN 0.380 nan 8.290 nan 0.000 0.528 305 W N 0.741 122.056 121.300 0.025 0.000 2.313 305 W HA 0.713 5.372 4.660 -0.000 0.000 0.328 305 W C 0.626 177.166 176.519 0.034 0.000 1.197 305 W CA -1.396 55.969 57.345 0.034 0.000 1.235 305 W CB 0.612 30.101 29.460 0.047 0.000 1.158 305 W HN 0.044 nan 8.180 nan 0.000 0.578 306 K N 1.864 122.413 120.400 0.249 0.000 2.123 306 K HA 0.287 4.607 4.320 -0.000 0.000 0.259 306 K C 1.019 177.716 176.600 0.161 0.000 0.960 306 K CA -0.833 55.547 56.287 0.154 0.000 0.872 306 K CB 1.599 34.155 32.500 0.094 0.000 1.079 306 K HN 0.105 nan 8.250 nan 0.000 0.440 307 I N 1.669 122.322 120.570 0.138 0.000 2.236 307 I HA -0.251 3.919 4.170 -0.000 0.000 0.249 307 I C 2.052 178.274 176.117 0.175 0.000 1.102 307 I CA 1.833 63.236 61.300 0.171 0.000 1.365 307 I CB -0.476 37.584 38.000 0.100 0.000 1.051 307 I HN 0.974 nan 8.210 nan 0.000 0.420 308 G N -0.834 108.034 108.800 0.113 0.000 2.679 308 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.212 308 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.212 308 G C 1.013 175.939 174.900 0.044 0.000 1.137 308 G CA 0.437 45.587 45.100 0.084 0.000 0.787 308 G HN 0.326 nan 8.290 nan 0.000 0.534 309 D N 0.023 120.443 120.400 0.033 0.000 2.347 309 D HA 0.092 4.731 4.640 -0.000 0.000 0.213 309 D C 1.198 177.433 176.300 -0.109 0.000 0.985 309 D CA -0.086 53.876 54.000 -0.064 0.000 0.879 309 D CB 0.219 40.950 40.800 -0.116 0.000 0.919 309 D HN 0.210 nan 8.370 nan 0.000 0.526 310 L N 1.235 122.463 121.223 0.008 0.000 2.453 310 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 310 L C 0.949 177.801 176.870 -0.030 0.000 1.182 310 L CA 0.265 55.115 54.840 0.017 0.000 0.858 310 L CB 0.777 42.924 42.059 0.146 0.000 1.120 310 L HN -0.075 nan 8.230 nan 0.000 0.474 311 D N 2.137 122.500 120.400 -0.060 0.000 2.367 311 D HA 0.247 4.887 4.640 -0.000 0.000 0.207 311 D C -0.156 176.117 176.300 -0.046 0.000 1.034 311 D CA 0.520 54.485 54.000 -0.058 0.000 0.861 311 D CB 1.041 41.794 40.800 -0.077 0.000 0.943 311 D HN 0.158 nan 8.370 nan 0.000 0.515 312 L N -0.159 121.038 121.223 -0.042 0.000 2.789 312 L HA 0.276 4.616 4.340 -0.000 0.000 0.258 312 L C -1.970 174.844 176.870 -0.093 0.000 0.966 312 L CA -0.618 54.184 54.840 -0.064 0.000 0.916 312 L CB 2.238 44.274 42.059 -0.038 0.000 1.475 312 L HN -0.319 nan 8.230 nan 0.000 0.418 313 V N 2.307 122.117 119.914 -0.174 0.000 2.777 313 V HA 0.566 4.685 4.120 -0.000 0.000 0.306 313 V C -1.194 174.761 176.094 -0.233 0.000 1.112 313 V CA -0.684 61.441 62.300 -0.291 0.000 0.917 313 V CB 2.054 33.441 31.823 -0.726 0.000 1.018 313 V HN 0.640 nan 8.190 nan 0.000 0.426 314 E N 3.246 123.362 120.200 -0.140 0.000 2.183 314 E HA 0.579 4.929 4.350 -0.000 0.000 0.250 314 E C -0.311 176.272 176.600 -0.028 0.000 0.901 314 E CA -0.270 56.096 56.400 -0.057 0.000 0.741 314 E CB 2.041 31.747 29.700 0.010 0.000 1.182 314 E HN 0.798 nan 8.360 nan 0.000 0.425 315 A N 3.872 126.673 122.820 -0.031 0.000 2.253 315 A HA 0.250 4.570 4.320 -0.000 0.000 0.316 315 A C 0.286 177.929 177.584 0.099 0.000 1.327 315 A CA -0.705 51.376 52.037 0.074 0.000 0.917 315 A CB 0.025 19.109 19.000 0.139 0.000 1.162 315 A HN 0.444 nan 8.150 nan 0.000 0.535 316 N N 2.174 120.930 118.700 0.094 0.000 2.359 316 N HA -0.032 4.708 4.740 -0.000 0.000 0.261 316 N C -0.119 175.451 175.510 0.099 0.000 1.267 316 N CA 0.691 53.791 53.050 0.082 0.000 0.864 316 N CB 0.336 38.860 38.487 0.062 0.000 1.063 316 N HN 0.627 nan 8.380 nan 0.000 0.474 317 E N 2.982 123.248 120.200 0.111 0.000 1.892 317 E HA 0.149 4.499 4.350 -0.000 0.000 0.271 317 E C 0.556 177.179 176.600 0.038 0.000 1.146 317 E CA -0.414 56.076 56.400 0.151 0.000 1.096 317 E CB 0.191 30.030 29.700 0.232 0.000 1.155 317 E HN 0.686 nan 8.360 nan 0.000 0.458 318 A N 3.107 125.936 122.820 0.015 0.000 1.877 318 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 318 A C 0.367 177.676 177.584 -0.459 0.000 1.186 318 A CA 1.236 53.188 52.037 -0.141 0.000 0.620 318 A CB 0.097 19.145 19.000 0.081 0.000 0.822 318 A HN 0.441 nan 8.150 nan 0.000 0.443 319 F N -4.978 115.026 119.950 0.091 0.000 2.686 319 F HA 0.555 5.082 4.527 -0.001 0.000 0.311 319 F C 0.993 176.852 175.800 0.098 0.000 1.128 319 F CA -0.392 57.668 58.000 0.099 0.000 0.946 319 F CB 1.485 40.519 39.000 0.056 0.000 1.336 319 F HN 0.000 nan 8.300 nan 0.000 0.457 320 A N 0.679 123.705 122.820 0.342 0.000 2.015 320 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 320 A C 1.941 179.544 177.584 0.032 0.000 1.163 320 A CA 1.866 54.056 52.037 0.256 0.000 0.646 320 A CB -0.895 18.293 19.000 0.312 0.000 0.806 320 A HN 0.824 nan 8.150 nan 0.000 0.448 321 A N 0.368 123.233 122.820 0.075 0.000 1.855 321 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 321 A C 2.151 179.660 177.584 -0.125 0.000 1.195 321 A CA 1.616 53.637 52.037 -0.027 0.000 0.610 321 A CB -0.614 18.377 19.000 -0.015 0.000 0.837 321 A HN 0.636 nan 8.150 nan 0.000 0.444 322 Q N 0.226 119.992 119.800 -0.056 0.000 2.124 322 Q HA 0.093 4.433 4.340 -0.000 0.000 0.202 322 Q C 1.878 177.765 176.000 -0.188 0.000 0.977 322 Q CA 2.023 57.761 55.803 -0.110 0.000 0.850 322 Q CB -0.867 27.890 28.738 0.031 0.000 0.901 322 Q HN 0.459 nan 8.270 nan 0.000 0.429 323 A N 0.938 123.645 122.820 -0.190 0.000 1.841 323 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 323 A C 2.421 179.732 177.584 -0.454 0.000 1.199 323 A CA 1.524 53.355 52.037 -0.344 0.000 0.621 323 A CB -1.359 17.256 19.000 -0.640 0.000 0.835 323 A HN 0.649 nan 8.150 nan 0.000 0.445 324 C N -0.876 118.097 119.300 -0.546 0.000 2.403 324 C HA -0.018 4.442 4.460 -0.000 0.000 0.282 324 C C 3.223 177.991 174.990 -0.370 0.000 1.297 324 C CA 0.907 59.685 59.018 -0.400 0.000 1.785 324 C CB -1.562 26.020 27.740 -0.264 0.000 1.963 324 C HN 0.680 nan 8.230 nan 0.000 0.507 325 A N -0.301 122.206 122.820 -0.522 0.000 1.903 325 A HA 0.019 4.339 4.320 -0.000 0.000 0.213 325 A C 2.262 179.346 177.584 -0.834 0.000 1.185 325 A CA 1.487 52.919 52.037 -1.008 0.000 0.628 325 A CB -0.563 17.609 19.000 -1.380 0.000 0.830 325 A HN 0.328 nan 8.150 nan 0.000 0.446 326 V N 1.462 121.103 119.914 -0.456 0.000 2.343 326 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 326 V C 2.262 178.238 176.094 -0.197 0.000 1.051 326 V CA 2.133 64.276 62.300 -0.261 0.000 1.036 326 V CB -0.896 30.901 31.823 -0.045 0.000 0.654 326 V HN 0.572 nan 8.190 nan 0.000 0.451 327 N N 0.251 118.940 118.700 -0.020 0.000 2.142 327 N HA -0.185 4.554 4.740 -0.000 0.000 0.186 327 N C 1.899 177.395 175.510 -0.023 0.000 1.023 327 N CA 1.394 54.556 53.050 0.188 0.000 0.852 327 N CB -0.262 38.376 38.487 0.252 0.000 0.998 327 N HN 0.479 nan 8.380 nan 0.000 0.424 328 K N 0.750 121.091 120.400 -0.098 0.000 2.148 328 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 328 K C 1.321 177.927 176.600 0.009 0.000 1.050 328 K CA 1.296 57.569 56.287 -0.023 0.000 0.942 328 K CB 0.076 32.582 32.500 0.010 0.000 0.724 328 K HN 0.010 nan 8.250 nan 0.000 0.446 329 D N -0.092 120.262 120.400 -0.077 0.000 2.144 329 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 329 D C 1.777 178.006 176.300 -0.117 0.000 0.970 329 D CA 0.713 54.734 54.000 0.036 0.000 0.853 329 D CB 0.163 41.046 40.800 0.139 0.000 1.007 329 D HN 0.096 nan 8.370 nan 0.000 0.469 330 L N -0.343 120.681 121.223 -0.332 0.000 2.201 330 L HA 0.065 4.405 4.340 -0.000 0.000 0.212 330 L C 1.702 178.342 176.870 -0.384 0.000 1.105 330 L CA 0.885 55.404 54.840 -0.534 0.000 0.775 330 L CB -0.477 40.850 42.059 -1.219 0.000 0.913 330 L HN 0.347 nan 8.230 nan 0.000 0.440 331 G N -0.370 108.287 108.800 -0.237 0.000 2.187 331 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 331 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 331 G C -0.092 174.872 174.900 0.108 0.000 1.000 331 G CA 0.315 45.400 45.100 -0.026 0.000 0.718 331 G HN 0.411 nan 8.290 nan 0.000 0.519 332 W N 0.284 121.598 121.300 0.024 0.000 2.170 332 W HA 0.600 5.260 4.660 -0.001 0.000 0.336 332 W C 0.059 176.593 176.519 0.025 0.000 1.283 332 W CA -2.581 54.781 57.345 0.028 0.000 1.224 332 W CB 0.146 29.627 29.460 0.035 0.000 1.132 332 W HN 0.110 nan 8.180 nan 0.000 0.571 333 D N 3.537 124.092 120.400 0.259 0.000 2.554 333 D HA -0.027 4.613 4.640 -0.000 0.000 0.251 333 D C -1.331 175.013 176.300 0.073 0.000 1.213 333 D CA -1.177 52.900 54.000 0.129 0.000 0.900 333 D CB 0.872 41.715 40.800 0.072 0.000 1.135 333 D HN 0.107 nan 8.370 nan 0.000 0.522 334 P HA -0.114 nan 4.420 nan 0.000 0.228 334 P C 1.109 178.422 177.300 0.020 0.000 1.151 334 P CA 0.813 63.953 63.100 0.066 0.000 0.770 334 P CB 0.103 31.863 31.700 0.101 0.000 0.786 335 S N -0.208 115.499 115.700 0.011 0.000 2.436 335 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 335 S C 1.543 176.123 174.600 -0.033 0.000 1.014 335 S CA 0.413 58.611 58.200 -0.004 0.000 0.950 335 S CB -1.203 61.999 63.200 0.003 0.000 0.784 335 S HN 0.341 nan 8.310 nan 0.000 0.504 336 I N -0.426 120.108 120.570 -0.060 0.000 3.884 336 I HA 0.496 4.666 4.170 -0.000 0.000 0.330 336 I C -0.854 175.169 176.117 -0.157 0.000 1.451 336 I CA -0.552 60.695 61.300 -0.088 0.000 1.165 336 I CB 0.386 38.340 38.000 -0.076 0.000 1.097 336 I HN -0.044 nan 8.210 nan 0.000 0.404 337 V N 2.981 122.798 119.914 -0.161 0.000 2.357 337 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 337 V C -0.195 175.849 176.094 -0.083 0.000 1.018 337 V CA -0.575 61.598 62.300 -0.212 0.000 0.841 337 V CB 0.845 32.491 31.823 -0.296 0.000 0.991 337 V HN 0.601 nan 8.190 nan 0.000 0.437 338 N N 2.851 121.510 118.700 -0.069 0.000 2.738 338 N HA -0.146 4.593 4.740 -0.000 0.000 0.249 338 N C 0.935 176.432 175.510 -0.022 0.000 1.047 338 N CA 0.854 53.895 53.050 -0.015 0.000 0.707 338 N CB -1.296 37.205 38.487 0.023 0.000 0.937 338 N HN 0.457 nan 8.380 nan 0.000 0.545 339 V N -0.397 119.495 119.914 -0.037 0.000 2.546 339 V HA -0.250 3.870 4.120 -0.000 0.000 0.254 339 V C 1.568 177.630 176.094 -0.054 0.000 1.076 339 V CA 2.083 64.356 62.300 -0.046 0.000 1.087 339 V CB -0.136 31.656 31.823 -0.051 0.000 0.674 339 V HN 0.485 nan 8.190 nan 0.000 0.470 340 N N -0.242 118.435 118.700 -0.039 0.000 2.236 340 N HA 0.380 5.120 4.740 -0.000 0.000 0.196 340 N C 0.582 176.141 175.510 0.082 0.000 1.114 340 N CA 0.942 53.953 53.050 -0.065 0.000 0.859 340 N CB 1.134 39.527 38.487 -0.158 0.000 0.982 340 N HN 0.558 nan 8.380 nan 0.000 0.493 341 G N -1.486 107.346 108.800 0.053 0.000 2.408 341 G HA2 0.315 4.275 3.960 -0.000 0.000 0.682 341 G HA3 0.315 4.275 3.960 -0.000 0.000 0.682 341 G C -0.561 174.364 174.900 0.042 0.000 1.303 341 G CA -0.586 44.542 45.100 0.046 0.000 0.966 341 G HN 0.424 nan 8.290 nan 0.000 0.560 342 G N -2.239 106.562 108.800 0.001 0.000 2.949 342 G HA2 0.820 4.780 3.960 -0.000 0.000 0.285 342 G HA3 0.820 4.780 3.960 -0.000 0.000 0.285 342 G C 1.054 175.966 174.900 0.021 0.000 1.395 342 G CA 1.071 46.184 45.100 0.022 0.000 0.901 342 G HN 1.994 nan 8.290 nan 0.000 0.519 343 A N -0.502 122.341 122.820 0.039 0.000 1.908 343 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 343 A C 2.341 179.959 177.584 0.055 0.000 1.181 343 A CA 1.705 53.758 52.037 0.027 0.000 0.627 343 A CB -0.690 18.314 19.000 0.006 0.000 0.818 343 A HN 0.597 nan 8.150 nan 0.000 0.445 344 I N -0.766 119.832 120.570 0.048 0.000 2.181 344 I HA -0.392 3.778 4.170 -0.000 0.000 0.247 344 I C 2.718 178.882 176.117 0.079 0.000 1.081 344 I CA 1.635 62.970 61.300 0.059 0.000 1.340 344 I CB -0.161 37.843 38.000 0.006 0.000 1.036 344 I HN 0.433 nan 8.210 nan 0.000 0.417 345 A N -0.386 122.444 122.820 0.016 0.000 2.035 345 A HA 0.180 4.499 4.320 -0.000 0.000 0.208 345 A C 2.090 179.696 177.584 0.037 0.000 1.206 345 A CA 0.160 52.171 52.037 -0.044 0.000 0.773 345 A CB -0.166 18.779 19.000 -0.092 0.000 0.878 345 A HN 0.310 nan 8.150 nan 0.000 0.469 346 I N -0.775 119.831 120.570 0.061 0.000 2.400 346 I HA 0.290 4.460 4.170 -0.000 0.000 0.248 346 I C 1.256 177.440 176.117 0.111 0.000 1.109 346 I CA 1.089 62.398 61.300 0.015 0.000 1.425 346 I CB -0.159 37.796 38.000 -0.075 0.000 1.094 346 I HN 0.430 nan 8.210 nan 0.000 0.425 347 G N 1.270 110.136 108.800 0.109 0.000 2.375 347 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.663 347 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.663 347 G C -1.285 173.550 174.900 -0.108 0.000 1.391 347 G CA -0.786 44.259 45.100 -0.091 0.000 0.949 347 G HN 0.154 nan 8.290 nan 0.000 0.646 348 N N 0.865 119.461 118.700 -0.172 0.000 2.762 348 N HA 0.582 5.322 4.740 -0.000 0.000 0.252 348 N C -2.556 172.886 175.510 -0.114 0.000 1.269 348 N CA -1.692 51.286 53.050 -0.119 0.000 0.799 348 N CB 1.905 40.318 38.487 -0.124 0.000 1.173 348 N HN 0.235 nan 8.380 nan 0.000 0.516 349 P HA 0.170 nan 4.420 nan 0.000 0.230 349 P C 1.088 178.355 177.300 -0.054 0.000 1.791 349 P CA -0.138 62.922 63.100 -0.067 0.000 1.020 349 P CB -0.209 31.459 31.700 -0.054 0.000 1.977 350 I N 0.785 121.322 120.570 -0.055 0.000 4.215 350 I HA -0.433 3.737 4.170 -0.000 0.000 0.124 350 I C 2.298 178.396 176.117 -0.031 0.000 0.688 350 I CA 2.339 63.616 61.300 -0.039 0.000 0.823 350 I CB -1.606 36.373 38.000 -0.036 0.000 0.678 350 I HN 0.296 nan 8.210 nan 0.000 0.238 351 G N -0.945 107.834 108.800 -0.034 0.000 2.443 351 G HA2 0.042 4.002 3.960 -0.000 0.000 0.219 351 G HA3 0.042 4.002 3.960 -0.000 0.000 0.219 351 G C 1.499 176.372 174.900 -0.045 0.000 1.131 351 G CA 0.850 45.928 45.100 -0.037 0.000 0.775 351 G HN 0.672 nan 8.290 nan 0.000 0.547 352 A N 0.030 122.822 122.820 -0.047 0.000 2.169 352 A HA 0.393 4.713 4.320 -0.000 0.000 0.210 352 A C 2.459 180.021 177.584 -0.037 0.000 1.168 352 A CA 1.245 53.252 52.037 -0.050 0.000 0.813 352 A CB -0.067 18.896 19.000 -0.060 0.000 0.861 352 A HN 0.189 nan 8.150 nan 0.000 0.481 353 S N 0.403 116.084 115.700 -0.031 0.000 2.380 353 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 353 S C 2.064 176.661 174.600 -0.005 0.000 1.043 353 S CA 1.564 59.752 58.200 -0.020 0.000 1.038 353 S CB -0.591 62.598 63.200 -0.018 0.000 0.872 353 S HN 0.766 nan 8.310 nan 0.000 0.456 354 G N 1.023 109.820 108.800 -0.005 0.000 2.440 354 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.218 354 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.218 354 G C 1.521 176.423 174.900 0.003 0.000 1.154 354 G CA 0.996 46.099 45.100 0.005 0.000 0.767 354 G HN 0.607 nan 8.290 nan 0.000 0.552 355 A N 0.236 123.048 122.820 -0.012 0.000 1.898 355 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 355 A C 2.371 179.963 177.584 0.014 0.000 1.183 355 A CA 1.498 53.532 52.037 -0.005 0.000 0.622 355 A CB -0.426 18.559 19.000 -0.024 0.000 0.824 355 A HN 0.209 nan 8.150 nan 0.000 0.444 356 R N 0.730 121.231 120.500 0.001 0.000 2.196 356 R HA -0.238 4.101 4.340 -0.000 0.000 0.234 356 R C 2.164 178.486 176.300 0.037 0.000 1.113 356 R CA 2.527 58.631 56.100 0.006 0.000 0.899 356 R CB -1.175 29.118 30.300 -0.012 0.000 0.863 356 R HN 0.771 nan 8.270 nan 0.000 0.430 357 I N -1.158 119.435 120.570 0.038 0.000 2.335 357 I HA -0.247 3.922 4.170 -0.000 0.000 0.251 357 I C 2.483 178.643 176.117 0.072 0.000 1.129 357 I CA 1.445 62.780 61.300 0.057 0.000 1.402 357 I CB -0.440 37.590 38.000 0.050 0.000 1.069 357 I HN 0.174 nan 8.210 nan 0.000 0.424 358 L N 1.426 122.687 121.223 0.063 0.000 2.012 358 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 358 L C 2.492 179.428 176.870 0.110 0.000 1.073 358 L CA 2.059 56.942 54.840 0.071 0.000 0.748 358 L CB -0.708 41.379 42.059 0.048 0.000 0.891 358 L HN 0.466 nan 8.230 nan 0.000 0.431 359 N N -0.991 117.788 118.700 0.131 0.000 2.043 359 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 359 N C 1.531 177.220 175.510 0.298 0.000 1.037 359 N CA 2.142 55.332 53.050 0.233 0.000 0.851 359 N CB -0.118 38.463 38.487 0.157 0.000 1.027 359 N HN 0.382 nan 8.380 nan 0.000 0.422 360 T N 2.573 117.243 114.554 0.193 0.000 2.737 360 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 360 T C 1.979 176.787 174.700 0.180 0.000 1.040 360 T CA 0.647 62.868 62.100 0.201 0.000 1.142 360 T CB -0.277 68.698 68.868 0.178 0.000 0.861 360 T HN 0.210 nan 8.240 nan 0.000 0.456 361 L N 0.359 121.665 121.223 0.138 0.000 1.994 361 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 361 L C 2.326 179.249 176.870 0.088 0.000 1.071 361 L CA 1.599 56.494 54.840 0.093 0.000 0.745 361 L CB -0.318 41.785 42.059 0.074 0.000 0.892 361 L HN 0.320 nan 8.230 nan 0.000 0.431 362 L N -1.776 119.507 121.223 0.100 0.000 2.156 362 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 362 L C 2.271 179.077 176.870 -0.106 0.000 1.095 362 L CA 1.021 55.848 54.840 -0.022 0.000 0.770 362 L CB -0.456 41.550 42.059 -0.089 0.000 0.914 362 L HN 0.150 nan 8.230 nan 0.000 0.439 363 F N 0.000 119.963 119.950 0.022 0.000 2.387 363 F HA -0.070 4.457 4.527 -0.000 0.000 0.294 363 F C 2.572 178.369 175.800 -0.005 0.000 1.093 363 F CA 0.776 58.785 58.000 0.014 0.000 1.420 363 F CB -0.060 38.956 39.000 0.027 0.000 1.086 363 F HN 0.011 nan 8.300 nan 0.000 0.531 364 E N 0.334 120.625 120.200 0.152 0.000 2.216 364 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 364 E C 2.000 178.613 176.600 0.020 0.000 0.988 364 E CA 1.142 57.576 56.400 0.056 0.000 0.834 364 E CB -0.241 29.476 29.700 0.028 0.000 0.772 364 E HN 0.345 nan 8.360 nan 0.000 0.479 365 M N -0.081 119.528 119.600 0.015 0.000 2.156 365 M HA -0.074 4.405 4.480 -0.000 0.000 0.264 365 M C 2.342 178.628 176.300 -0.023 0.000 1.067 365 M CA 1.416 56.710 55.300 -0.009 0.000 1.131 365 M CB -0.147 32.447 32.600 -0.011 0.000 1.368 365 M HN -0.007 nan 8.290 nan 0.000 0.416 366 K N 0.345 120.722 120.400 -0.039 0.000 2.148 366 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 366 K C 2.089 178.680 176.600 -0.016 0.000 1.050 366 K CA 1.213 57.472 56.287 -0.047 0.000 0.942 366 K CB 0.056 32.498 32.500 -0.096 0.000 0.724 366 K HN 0.167 nan 8.250 nan 0.000 0.446 367 R N 0.786 121.288 120.500 0.004 0.000 2.073 367 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 367 R C 2.229 178.524 176.300 -0.008 0.000 1.120 367 R CA 1.564 57.668 56.100 0.007 0.000 0.967 367 R CB 0.041 30.351 30.300 0.016 0.000 0.862 367 R HN 0.216 nan 8.270 nan 0.000 0.436 368 R N -1.343 119.149 120.500 -0.014 0.000 2.290 368 R HA 0.226 4.566 4.340 -0.000 0.000 0.197 368 R C 0.305 176.592 176.300 -0.021 0.000 0.913 368 R CA 0.637 56.725 56.100 -0.020 0.000 1.040 368 R CB 0.449 30.734 30.300 -0.025 0.000 0.992 368 R HN 0.180 nan 8.270 nan 0.000 0.500 369 G N 0.778 109.565 108.800 -0.022 0.000 2.545 369 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.279 369 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.279 369 G C -0.147 174.735 174.900 -0.029 0.000 1.131 369 G CA -0.085 45.001 45.100 -0.024 0.000 1.100 369 G HN 0.640 nan 8.290 nan 0.000 0.525 370 A N -0.147 122.655 122.820 -0.029 0.000 2.306 370 A HA 0.923 5.243 4.320 -0.000 0.000 0.330 370 A C 1.040 178.603 177.584 -0.036 0.000 1.146 370 A CA -0.158 51.858 52.037 -0.036 0.000 0.827 370 A CB 0.978 19.960 19.000 -0.030 0.000 1.178 370 A HN 0.539 nan 8.150 nan 0.000 0.490 371 R N -0.042 120.424 120.500 -0.057 0.000 2.164 371 R HA 0.169 4.509 4.340 -0.000 0.000 0.198 371 R C -0.392 175.874 176.300 -0.056 0.000 1.028 371 R CA 0.892 56.959 56.100 -0.056 0.000 1.083 371 R CB 0.222 30.471 30.300 -0.085 0.000 1.026 371 R HN 0.654 nan 8.270 nan 0.000 0.514 372 K N 0.363 120.679 120.400 -0.139 0.000 2.579 372 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 372 K C -0.688 175.897 176.600 -0.024 0.000 0.952 372 K CA -0.519 55.644 56.287 -0.208 0.000 0.857 372 K CB 2.350 34.258 32.500 -0.987 0.000 1.123 372 K HN 0.135 nan 8.250 nan 0.000 0.433 373 G N 2.024 110.941 108.800 0.194 0.000 3.251 373 G HA2 0.876 4.836 3.960 -0.000 0.000 0.248 373 G HA3 0.876 4.836 3.960 -0.000 0.000 0.248 373 G C -1.621 173.441 174.900 0.270 0.000 1.320 373 G CA -0.741 44.462 45.100 0.172 0.000 0.982 373 G HN 0.429 nan 8.290 nan 0.000 0.575 374 L N -1.211 120.110 121.223 0.163 0.000 2.703 374 L HA 0.643 4.983 4.340 -0.000 0.000 0.257 374 L C -0.892 176.040 176.870 0.103 0.000 0.923 374 L CA -0.671 54.272 54.840 0.171 0.000 0.936 374 L CB 1.742 43.954 42.059 0.255 0.000 1.482 374 L HN 0.980 nan 8.230 nan 0.000 0.432 375 A N 2.174 125.061 122.820 0.111 0.000 2.340 375 A HA 0.917 5.237 4.320 -0.000 0.000 0.331 375 A C -0.666 176.996 177.584 0.130 0.000 1.140 375 A CA -0.362 51.731 52.037 0.093 0.000 0.801 375 A CB 1.978 21.024 19.000 0.077 0.000 1.234 375 A HN 0.617 nan 8.150 nan 0.000 0.469 376 T N 0.636 115.269 114.554 0.132 0.000 2.942 376 T HA 0.582 4.932 4.350 -0.000 0.000 0.327 376 T C -1.898 172.880 174.700 0.130 0.000 1.360 376 T CA -0.297 61.897 62.100 0.158 0.000 1.055 376 T CB 0.457 69.467 68.868 0.236 0.000 1.261 376 T HN 0.623 nan 8.240 nan 0.000 0.485 377 L N 3.122 124.414 121.223 0.115 0.000 2.424 377 L HA 0.729 5.069 4.340 -0.000 0.000 0.258 377 L C 0.218 177.144 176.870 0.093 0.000 0.995 377 L CA -0.876 54.021 54.840 0.095 0.000 0.821 377 L CB 1.641 43.744 42.059 0.073 0.000 1.383 377 L HN 0.933 nan 8.230 nan 0.000 0.410 378 C N 0.714 120.067 119.300 0.088 0.000 2.405 378 C HA 0.878 5.338 4.460 -0.000 0.000 0.365 378 C C -0.014 175.028 174.990 0.087 0.000 1.233 378 C CA -0.856 58.214 59.018 0.087 0.000 2.230 378 C CB -0.159 27.634 27.740 0.089 0.000 2.443 378 C HN 0.646 nan 8.230 nan 0.000 0.556 379 I N 2.597 123.220 120.570 0.088 0.000 2.498 379 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 379 I C 1.087 177.262 176.117 0.096 0.000 1.032 379 I CA -0.241 61.110 61.300 0.085 0.000 1.073 379 I CB 1.593 39.642 38.000 0.082 0.000 1.251 379 I HN 1.057 nan 8.210 nan 0.000 0.426 380 G N 2.890 111.745 108.800 0.093 0.000 2.647 380 G HA2 0.342 4.302 3.960 -0.000 0.000 0.234 380 G HA3 0.342 4.302 3.960 -0.000 0.000 0.234 380 G C 1.020 176.001 174.900 0.134 0.000 1.252 380 G CA 0.552 45.714 45.100 0.104 0.000 0.846 380 G HN 1.230 nan 8.290 nan 0.000 0.589 381 G N -0.556 108.365 108.800 0.201 0.000 2.253 381 G HA2 0.229 4.189 3.960 -0.000 0.000 0.251 381 G HA3 0.229 4.189 3.960 -0.000 0.000 0.251 381 G C 1.316 176.344 174.900 0.213 0.000 0.998 381 G CA 0.991 46.291 45.100 0.334 0.000 0.621 381 G HN 2.834 nan 8.290 nan 0.000 0.524 382 G N -0.745 108.143 108.800 0.147 0.000 2.871 382 G HA2 0.175 4.134 3.960 -0.000 0.000 0.262 382 G HA3 0.175 4.134 3.960 -0.000 0.000 0.262 382 G C -0.189 174.758 174.900 0.078 0.000 1.126 382 G CA 0.816 45.976 45.100 0.099 0.000 1.130 382 G HN 1.211 nan 8.290 nan 0.000 0.549 383 M N -0.666 118.984 119.600 0.084 0.000 2.716 383 M HA 0.781 5.261 4.480 -0.000 0.000 0.278 383 M C 0.355 176.702 176.300 0.078 0.000 1.281 383 M CA -0.368 54.978 55.300 0.076 0.000 0.814 383 M CB 2.516 35.166 32.600 0.084 0.000 1.719 383 M HN 0.778 nan 8.290 nan 0.000 0.457 384 G N 0.055 108.903 108.800 0.079 0.000 2.659 384 G HA2 0.683 4.642 3.960 -0.000 0.000 0.296 384 G HA3 0.683 4.642 3.960 -0.000 0.000 0.296 384 G C -2.342 172.623 174.900 0.108 0.000 1.369 384 G CA -0.578 44.574 45.100 0.086 0.000 0.937 384 G HN 0.559 nan 8.290 nan 0.000 0.485 385 V N 0.157 120.145 119.914 0.124 0.000 2.789 385 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 385 V C -0.410 175.783 176.094 0.165 0.000 1.073 385 V CA -0.034 62.366 62.300 0.168 0.000 0.921 385 V CB 1.617 33.539 31.823 0.165 0.000 1.009 385 V HN 1.696 nan 8.190 nan 0.000 0.426 386 A N 6.636 129.577 122.820 0.202 0.000 2.556 386 A HA 0.976 5.296 4.320 -0.000 0.000 0.294 386 A C -1.069 176.645 177.584 0.218 0.000 1.091 386 A CA -0.628 51.518 52.037 0.182 0.000 0.704 386 A CB 2.108 21.196 19.000 0.147 0.000 1.300 386 A HN 1.360 nan 8.150 nan 0.000 0.406 387 M N 1.384 121.089 119.600 0.174 0.000 2.294 387 M HA 0.467 4.947 4.480 -0.000 0.000 0.280 387 M C -1.980 174.386 176.300 0.110 0.000 1.085 387 M CA -0.276 55.122 55.300 0.163 0.000 0.969 387 M CB 1.380 34.070 32.600 0.150 0.000 1.770 387 M HN 0.729 nan 8.290 nan 0.000 0.485 388 C N 5.091 124.414 119.300 0.037 0.000 2.347 388 C HA 0.625 5.085 4.460 -0.000 0.000 0.353 388 C C -0.046 174.974 174.990 0.051 0.000 1.273 388 C CA -0.903 58.110 59.018 -0.007 0.000 1.861 388 C CB -0.282 27.216 27.740 -0.403 0.000 2.420 388 C HN 0.598 nan 8.230 nan 0.000 0.542 389 I N 3.154 123.842 120.570 0.197 0.000 2.362 389 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 389 I C 0.131 176.438 176.117 0.316 0.000 0.994 389 I CA 0.049 61.464 61.300 0.191 0.000 1.158 389 I CB 1.287 39.364 38.000 0.128 0.000 1.315 389 I HN 0.796 nan 8.210 nan 0.000 0.451 390 E N 5.457 125.823 120.200 0.277 0.000 2.114 390 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 390 E C -0.323 176.354 176.600 0.128 0.000 0.896 390 E CA -0.477 56.085 56.400 0.271 0.000 0.750 390 E CB 1.174 31.094 29.700 0.366 0.000 1.121 390 E HN 0.647 nan 8.360 nan 0.000 0.413 391 S N 3.991 119.736 115.700 0.075 0.000 2.600 391 S HA 0.490 4.959 4.470 -0.000 0.000 0.265 391 S C 0.066 174.683 174.600 0.028 0.000 1.325 391 S CA -0.482 57.736 58.200 0.030 0.000 1.002 391 S CB 0.733 63.934 63.200 0.001 0.000 0.921 391 S HN 0.534 nan 8.310 nan 0.000 0.554 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.847 54.840 0.013 0.000 0.813 392 L CB 0.000 42.072 42.059 0.021 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502