REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wku_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EAHEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.024 0.000 1.055 4 S CA 0.000 58.215 58.200 0.026 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 I N 4.445 125.031 120.570 0.026 0.000 2.336 5 I HA 0.632 4.801 4.170 -0.003 0.000 0.292 5 I C 0.045 176.172 176.117 0.018 0.000 0.991 5 I CA -1.014 60.298 61.300 0.020 0.000 1.227 5 I CB 1.591 39.602 38.000 0.018 0.000 1.366 5 I HN 0.433 nan 8.210 nan 0.000 0.466 6 V N 4.788 124.709 119.914 0.011 0.000 2.994 6 V HA 0.644 4.763 4.120 -0.003 0.000 0.318 6 V C -0.140 175.952 176.094 -0.003 0.000 1.085 6 V CA -0.842 61.463 62.300 0.007 0.000 0.998 6 V CB 1.977 33.802 31.823 0.005 0.000 1.063 6 V HN 0.453 nan 8.190 nan 0.000 0.447 7 I N 2.681 123.244 120.570 -0.011 0.000 2.291 7 I HA 0.457 4.625 4.170 -0.003 0.000 0.290 7 I C 1.395 177.494 176.117 -0.030 0.000 1.050 7 I CA -0.128 61.159 61.300 -0.021 0.000 1.245 7 I CB 1.380 39.363 38.000 -0.028 0.000 1.405 7 I HN 0.904 nan 8.210 nan 0.000 0.478 8 A N 4.934 127.742 122.820 -0.020 0.000 1.898 8 A HA 0.006 4.324 4.320 -0.003 0.000 0.216 8 A C 0.966 178.536 177.584 -0.024 0.000 1.181 8 A CA 1.400 53.426 52.037 -0.018 0.000 0.620 8 A CB -0.089 18.908 19.000 -0.006 0.000 0.819 8 A HN 0.717 nan 8.150 nan 0.000 0.442 9 S N -3.687 112.005 115.700 -0.014 0.000 2.588 9 S HA 0.748 5.217 4.470 -0.003 0.000 0.269 9 S C -0.732 173.893 174.600 0.042 0.000 1.157 9 S CA -0.197 58.007 58.200 0.008 0.000 0.824 9 S CB 1.199 64.424 63.200 0.041 0.000 1.126 9 S HN 1.639 nan 8.310 nan 0.000 0.464 10 A N 0.179 123.080 122.820 0.136 0.000 2.587 10 A HA 1.060 5.378 4.320 -0.003 0.000 0.293 10 A C -0.706 177.072 177.584 0.323 0.000 1.087 10 A CA -0.516 51.653 52.037 0.220 0.000 0.692 10 A CB 1.167 20.306 19.000 0.231 0.000 1.291 10 A HN 2.397 nan 8.150 nan 0.000 0.407 11 A N 0.601 123.531 122.820 0.183 0.000 2.605 11 A HA 0.860 5.178 4.320 -0.003 0.000 0.294 11 A C -0.755 176.848 177.584 0.032 0.000 1.062 11 A CA -0.247 51.838 52.037 0.080 0.000 0.682 11 A CB 1.225 20.259 19.000 0.056 0.000 1.278 11 A HN 1.880 nan 8.150 nan 0.000 0.410 12 R N -0.309 120.182 120.500 -0.015 0.000 2.774 12 R HA 0.797 5.136 4.340 -0.003 0.000 0.272 12 R C -0.204 176.080 176.300 -0.027 0.000 1.000 12 R CA -0.082 56.003 56.100 -0.026 0.000 0.906 12 R CB 1.154 31.433 30.300 -0.035 0.000 1.227 12 R HN 0.895 nan 8.270 nan 0.000 0.468 13 T N -0.628 113.907 114.554 -0.032 0.000 2.766 13 T HA 0.506 4.855 4.350 -0.003 0.000 0.295 13 T C 0.878 175.598 174.700 0.033 0.000 1.024 13 T CA -0.323 61.780 62.100 0.005 0.000 1.018 13 T CB 0.809 69.625 68.868 -0.086 0.000 1.002 13 T HN 0.775 nan 8.240 nan 0.000 0.532 14 A N 0.737 123.621 122.820 0.107 0.000 2.448 14 A HA 0.483 4.802 4.320 -0.003 0.000 0.239 14 A C 0.235 177.895 177.584 0.128 0.000 1.080 14 A CA -0.671 51.415 52.037 0.080 0.000 0.779 14 A CB -0.157 18.904 19.000 0.102 0.000 1.026 14 A HN 0.829 nan 8.150 nan 0.000 0.499 15 V N 1.945 121.880 119.914 0.035 0.000 2.364 15 V HA 0.494 4.613 4.120 -0.003 0.000 0.272 15 V C 1.108 177.192 176.094 -0.016 0.000 1.036 15 V CA 0.101 62.428 62.300 0.045 0.000 0.880 15 V CB 0.715 32.536 31.823 -0.003 0.000 0.991 15 V HN 1.127 nan 8.190 nan 0.000 0.460 16 G N 3.558 112.327 108.800 -0.051 0.000 2.537 16 G HA2 0.445 4.404 3.960 -0.003 0.000 0.273 16 G HA3 0.445 4.404 3.960 -0.003 0.000 0.273 16 G C -0.005 174.829 174.900 -0.110 0.000 1.189 16 G CA -0.312 44.614 45.100 -0.290 0.000 0.881 16 G HN 0.639 nan 8.290 nan 0.000 0.535 17 S N -0.515 115.130 115.700 -0.090 0.000 2.632 17 S HA 0.322 4.791 4.470 -0.003 0.000 0.271 17 S C -0.200 174.429 174.600 0.049 0.000 1.260 17 S CA -0.461 57.741 58.200 0.004 0.000 1.010 17 S CB 1.006 64.268 63.200 0.104 0.000 0.965 17 S HN 0.433 nan 8.310 nan 0.000 0.534 18 F N 3.451 123.346 119.950 -0.092 0.000 2.580 18 F HA -0.026 4.499 4.527 -0.002 0.000 0.398 18 F C 1.079 176.865 175.800 -0.023 0.000 1.023 18 F CA -0.008 57.959 58.000 -0.055 0.000 1.188 18 F CB -0.839 38.134 39.000 -0.045 0.000 1.005 18 F HN 0.638 nan 8.300 nan 0.000 0.546 19 N N 2.616 121.070 118.700 -0.410 0.000 2.714 19 N HA -0.205 4.533 4.740 -0.003 0.000 0.250 19 N C 0.508 175.920 175.510 -0.163 0.000 1.117 19 N CA 0.968 53.804 53.050 -0.357 0.000 0.719 19 N CB -1.333 36.854 38.487 -0.500 0.000 1.081 19 N HN 0.810 nan 8.380 nan 0.000 0.557 20 G N -0.178 108.555 108.800 -0.112 0.000 3.434 20 G HA2 0.529 4.488 3.960 -0.003 0.000 0.192 20 G HA3 0.529 4.488 3.960 -0.003 0.000 0.192 20 G C 1.149 175.966 174.900 -0.138 0.000 1.704 20 G CA 0.538 45.574 45.100 -0.106 0.000 0.936 20 G HN 0.298 nan 8.290 nan 0.000 0.623 21 A N -0.764 121.899 122.820 -0.262 0.000 2.019 21 A HA 0.171 4.489 4.320 -0.003 0.000 0.219 21 A C 1.393 178.852 177.584 -0.210 0.000 1.164 21 A CA 1.244 53.082 52.037 -0.331 0.000 0.644 21 A CB -0.397 18.264 19.000 -0.566 0.000 0.805 21 A HN 0.323 nan 8.150 nan 0.000 0.449 22 F N -1.158 118.774 119.950 -0.031 0.000 2.708 22 F HA 0.492 5.017 4.527 -0.003 0.000 0.300 22 F C 1.920 177.685 175.800 -0.058 0.000 1.118 22 F CA -0.902 57.064 58.000 -0.056 0.000 1.307 22 F CB -0.896 38.026 39.000 -0.131 0.000 0.986 22 F HN 0.193 nan 8.300 nan 0.000 0.522 23 A N 0.633 123.494 122.820 0.068 0.000 1.997 23 A HA -0.231 4.087 4.320 -0.003 0.000 0.221 23 A C 1.772 179.363 177.584 0.012 0.000 1.172 23 A CA 2.078 54.110 52.037 -0.007 0.000 0.645 23 A CB -0.402 18.565 19.000 -0.055 0.000 0.813 23 A HN 0.406 nan 8.150 nan 0.000 0.454 24 N N -0.907 117.820 118.700 0.046 0.000 2.291 24 N HA 0.074 4.812 4.740 -0.003 0.000 0.244 24 N C -0.849 174.685 175.510 0.040 0.000 1.216 24 N CA 0.115 53.185 53.050 0.034 0.000 0.879 24 N CB 0.822 39.327 38.487 0.031 0.000 1.167 24 N HN 0.207 nan 8.380 nan 0.000 0.515 25 T N 2.951 117.531 114.554 0.044 0.000 2.733 25 T HA 0.322 4.670 4.350 -0.003 0.000 0.294 25 T C -2.451 172.191 174.700 -0.097 0.000 0.956 25 T CA -1.258 60.830 62.100 -0.019 0.000 0.987 25 T CB 1.867 70.699 68.868 -0.060 0.000 0.920 25 T HN -0.032 nan 8.240 nan 0.000 0.470 26 P HA 0.153 nan 4.420 nan 0.000 0.268 26 P C 0.514 177.679 177.300 -0.225 0.000 1.208 26 P CA -0.186 62.839 63.100 -0.124 0.000 0.777 26 P CB 0.517 32.133 31.700 -0.140 0.000 0.875 27 A N 2.986 125.735 122.820 -0.119 0.000 1.930 27 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 27 A C 1.921 179.418 177.584 -0.145 0.000 1.175 27 A CA 1.493 53.448 52.037 -0.138 0.000 0.627 27 A CB -1.610 17.355 19.000 -0.059 0.000 0.815 27 A HN 0.799 nan 8.150 nan 0.000 0.443 28 H N -0.502 118.523 119.070 -0.075 0.000 2.489 28 H HA -0.024 4.531 4.556 -0.003 0.000 0.293 28 H C 1.377 176.677 175.328 -0.046 0.000 1.066 28 H CA 1.369 57.383 56.048 -0.058 0.000 1.305 28 H CB -0.345 29.397 29.762 -0.033 0.000 1.386 28 H HN 0.627 nan 8.280 nan 0.000 0.551 29 E N 1.087 120.911 120.200 -0.626 0.000 2.072 29 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 29 E C 2.635 179.155 176.600 -0.132 0.000 0.985 29 E CA 0.878 57.095 56.400 -0.305 0.000 0.801 29 E CB 0.071 29.625 29.700 -0.244 0.000 0.750 29 E HN 0.446 nan 8.360 nan 0.000 0.452 30 L N 0.585 121.572 121.223 -0.394 0.000 2.042 30 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 30 L C 2.623 179.366 176.870 -0.213 0.000 1.076 30 L CA 1.302 55.825 54.840 -0.529 0.000 0.749 30 L CB -0.840 40.800 42.059 -0.698 0.000 0.893 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 G N -0.266 108.447 108.800 -0.146 0.000 2.421 31 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.216 31 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.216 31 G C 1.817 176.704 174.900 -0.022 0.000 1.171 31 G CA 0.851 45.908 45.100 -0.071 0.000 0.775 31 G HN 0.449 nan 8.290 nan 0.000 0.543 32 A N 0.490 123.314 122.820 0.007 0.000 1.884 32 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 32 A C 2.517 180.124 177.584 0.040 0.000 1.197 32 A CA 2.837 54.895 52.037 0.035 0.000 0.637 32 A CB -1.335 17.699 19.000 0.057 0.000 0.827 32 A HN 0.313 nan 8.150 nan 0.000 0.450 33 T N -0.585 114.016 114.554 0.078 0.000 2.699 33 T HA -0.137 4.212 4.350 -0.003 0.000 0.268 33 T C 1.825 176.556 174.700 0.053 0.000 1.036 33 T CA 1.663 63.820 62.100 0.095 0.000 1.147 33 T CB -0.414 68.604 68.868 0.249 0.000 0.862 33 T HN 0.178 nan 8.240 nan 0.000 0.446 34 V N 0.972 120.901 119.914 0.025 0.000 2.453 34 V HA -0.057 4.061 4.120 -0.003 0.000 0.247 34 V C 2.328 178.427 176.094 0.009 0.000 1.048 34 V CA 1.126 63.431 62.300 0.009 0.000 1.049 34 V CB -0.519 31.292 31.823 -0.020 0.000 0.672 34 V HN 0.492 nan 8.190 nan 0.000 0.457 35 I N -0.009 120.562 120.570 0.002 0.000 2.127 35 I HA -0.252 3.917 4.170 -0.003 0.000 0.241 35 I C 2.616 178.739 176.117 0.010 0.000 1.075 35 I CA 1.728 63.028 61.300 0.001 0.000 1.334 35 I CB -0.560 37.438 38.000 -0.003 0.000 1.040 35 I HN 0.244 nan 8.210 nan 0.000 0.405 36 S N 0.752 116.461 115.700 0.014 0.000 2.374 36 S HA -0.237 4.232 4.470 -0.003 0.000 0.227 36 S C 2.231 176.843 174.600 0.019 0.000 1.037 36 S CA 1.539 59.748 58.200 0.015 0.000 1.024 36 S CB -0.439 62.769 63.200 0.013 0.000 0.861 36 S HN 0.575 nan 8.310 nan 0.000 0.456 37 A N 1.254 124.088 122.820 0.025 0.000 1.898 37 A HA -0.054 4.264 4.320 -0.003 0.000 0.216 37 A C 2.452 180.060 177.584 0.041 0.000 1.181 37 A CA 1.707 53.763 52.037 0.032 0.000 0.620 37 A CB -0.951 18.070 19.000 0.035 0.000 0.819 37 A HN 0.545 nan 8.150 nan 0.000 0.442 38 V N -2.753 117.184 119.914 0.038 0.000 2.453 38 V HA -0.122 3.996 4.120 -0.003 0.000 0.247 38 V C 2.173 178.286 176.094 0.032 0.000 1.048 38 V CA 1.464 63.790 62.300 0.043 0.000 1.049 38 V CB -1.026 30.818 31.823 0.034 0.000 0.672 38 V HN 0.234 nan 8.190 nan 0.000 0.457 39 L N 0.979 122.215 121.223 0.022 0.000 1.990 39 L HA -0.175 4.164 4.340 -0.003 0.000 0.213 39 L C 2.754 179.636 176.870 0.021 0.000 1.072 39 L CA 2.364 57.214 54.840 0.017 0.000 0.755 39 L CB -1.419 40.648 42.059 0.013 0.000 0.889 39 L HN 0.466 nan 8.230 nan 0.000 0.432 40 E N -1.058 119.156 120.200 0.023 0.000 2.051 40 E HA -0.214 4.135 4.350 -0.003 0.000 0.192 40 E C 2.245 178.865 176.600 0.032 0.000 0.991 40 E CA 1.219 57.633 56.400 0.024 0.000 0.799 40 E CB -0.105 29.609 29.700 0.022 0.000 0.748 40 E HN 0.395 nan 8.360 nan 0.000 0.449 41 R N 0.012 120.538 120.500 0.044 0.000 2.189 41 R HA -0.027 4.311 4.340 -0.003 0.000 0.223 41 R C 1.989 178.317 176.300 0.046 0.000 1.092 41 R CA 0.978 57.113 56.100 0.059 0.000 0.989 41 R CB -0.018 30.338 30.300 0.095 0.000 0.876 41 R HN 0.091 nan 8.270 nan 0.000 0.457 42 A N -0.225 122.616 122.820 0.034 0.000 2.095 42 A HA 0.262 4.580 4.320 -0.003 0.000 0.212 42 A C 1.478 179.073 177.584 0.018 0.000 1.162 42 A CA 0.696 52.746 52.037 0.023 0.000 0.753 42 A CB 0.160 19.170 19.000 0.018 0.000 0.840 42 A HN 0.370 nan 8.150 nan 0.000 0.468 43 G N -1.210 107.601 108.800 0.019 0.000 2.137 43 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.237 43 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.237 43 G C 0.002 174.909 174.900 0.012 0.000 1.002 43 G CA 0.144 45.253 45.100 0.015 0.000 0.702 43 G HN 0.825 nan 8.290 nan 0.000 0.515 44 V N 0.660 120.581 119.914 0.012 0.000 2.472 44 V HA 0.792 4.910 4.120 -0.003 0.000 0.290 44 V C 0.887 176.987 176.094 0.010 0.000 1.037 44 V CA -0.294 62.012 62.300 0.010 0.000 0.908 44 V CB 1.580 33.408 31.823 0.009 0.000 0.985 44 V HN 1.069 nan 8.190 nan 0.000 0.454 45 A N 3.552 126.377 122.820 0.009 0.000 2.340 45 A HA 0.672 4.991 4.320 -0.003 0.000 0.268 45 A C 1.439 179.028 177.584 0.008 0.000 1.100 45 A CA 0.285 52.327 52.037 0.008 0.000 0.803 45 A CB 0.730 19.735 19.000 0.007 0.000 1.043 45 A HN 1.290 nan 8.150 nan 0.000 0.488 46 A N 2.052 124.877 122.820 0.007 0.000 1.940 46 A HA 0.055 4.373 4.320 -0.003 0.000 0.219 46 A C 2.160 179.748 177.584 0.007 0.000 1.176 46 A CA 2.152 54.193 52.037 0.007 0.000 0.631 46 A CB -1.175 17.829 19.000 0.007 0.000 0.814 46 A HN 1.497 nan 8.150 nan 0.000 0.446 47 G N -0.399 108.405 108.800 0.007 0.000 2.479 47 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 47 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 47 G C 1.224 176.129 174.900 0.008 0.000 1.115 47 G CA 1.007 46.112 45.100 0.008 0.000 0.757 47 G HN 0.725 nan 8.290 nan 0.000 0.560 48 E N -0.461 119.744 120.200 0.008 0.000 2.474 48 E HA 0.145 4.493 4.350 -0.003 0.000 0.194 48 E C 0.180 176.786 176.600 0.009 0.000 1.041 48 E CA -0.421 55.985 56.400 0.009 0.000 0.874 48 E CB 0.727 30.432 29.700 0.008 0.000 0.914 48 E HN 0.190 nan 8.360 nan 0.000 0.498 49 V N 2.475 122.395 119.914 0.009 0.000 2.521 49 V HA -0.034 4.085 4.120 -0.003 0.000 0.286 49 V C 0.807 176.910 176.094 0.014 0.000 1.034 49 V CA 0.348 62.653 62.300 0.009 0.000 1.045 49 V CB 0.903 32.728 31.823 0.004 0.000 0.974 49 V HN 0.214 nan 8.190 nan 0.000 0.480 50 N N 3.032 121.743 118.700 0.018 0.000 2.251 50 N HA 0.057 4.795 4.740 -0.003 0.000 0.181 50 N C 0.441 175.976 175.510 0.042 0.000 1.019 50 N CA 0.441 53.508 53.050 0.029 0.000 0.862 50 N CB 0.476 38.982 38.487 0.032 0.000 0.992 50 N HN 0.807 nan 8.380 nan 0.000 0.429 51 E N -0.002 120.220 120.200 0.037 0.000 2.363 51 E HA 0.325 4.674 4.350 -0.003 0.000 0.281 51 E C -1.911 174.680 176.600 -0.015 0.000 0.953 51 E CA -0.495 55.934 56.400 0.049 0.000 0.778 51 E CB 2.017 31.791 29.700 0.123 0.000 1.220 51 E HN -0.263 nan 8.360 nan 0.000 0.431 52 V N 5.128 125.011 119.914 -0.051 0.000 2.384 52 V HA 0.477 4.596 4.120 -0.003 0.000 0.287 52 V C -0.276 175.639 176.094 -0.299 0.000 1.020 52 V CA -0.498 61.725 62.300 -0.128 0.000 0.850 52 V CB 1.262 33.034 31.823 -0.085 0.000 0.987 52 V HN 0.547 nan 8.190 nan 0.000 0.436 53 I N 6.486 126.813 120.570 -0.405 0.000 2.410 53 I HA 0.504 4.672 4.170 -0.003 0.000 0.286 53 I C -0.854 174.979 176.117 -0.474 0.000 1.009 53 I CA -0.315 60.548 61.300 -0.727 0.000 1.111 53 I CB 1.505 38.967 38.000 -0.897 0.000 1.262 53 I HN 0.333 nan 8.210 nan 0.000 0.443 54 L N 5.603 126.582 121.223 -0.408 0.000 2.376 54 L HA 0.568 4.906 4.340 -0.003 0.000 0.275 54 L C 0.576 177.331 176.870 -0.192 0.000 0.987 54 L CA -0.690 54.007 54.840 -0.239 0.000 0.828 54 L CB 2.004 43.968 42.059 -0.157 0.000 1.249 54 L HN 0.651 nan 8.230 nan 0.000 0.409 55 G N 2.066 110.772 108.800 -0.155 0.000 2.398 55 G HA2 0.371 4.329 3.960 -0.003 0.000 0.246 55 G HA3 0.371 4.329 3.960 -0.003 0.000 0.246 55 G C -0.757 174.098 174.900 -0.075 0.000 1.289 55 G CA 0.089 45.128 45.100 -0.103 0.000 0.869 55 G HN 0.640 nan 8.290 nan 0.000 0.543 56 Q N 1.257 121.026 119.800 -0.051 0.000 2.378 56 Q HA 0.312 4.651 4.340 -0.003 0.000 0.262 56 Q C -0.617 175.366 176.000 -0.028 0.000 0.978 56 Q CA -0.749 55.029 55.803 -0.041 0.000 0.918 56 Q CB 1.978 30.696 28.738 -0.033 0.000 1.415 56 Q HN 0.302 nan 8.270 nan 0.000 0.409 57 V N 3.545 123.438 119.914 -0.035 0.000 3.379 57 V HA 0.177 4.295 4.120 -0.003 0.000 0.249 57 V C 0.325 176.403 176.094 -0.027 0.000 1.184 57 V CA 0.480 62.761 62.300 -0.030 0.000 1.106 57 V CB 0.492 32.288 31.823 -0.045 0.000 0.826 57 V HN 0.642 nan 8.190 nan 0.000 0.465 58 L N 2.622 123.829 121.223 -0.028 0.000 2.502 58 L HA 0.373 4.712 4.340 -0.003 0.000 0.247 58 L C -1.914 174.952 176.870 -0.007 0.000 1.180 58 L CA -0.755 54.074 54.840 -0.020 0.000 0.956 58 L CB 1.508 43.552 42.059 -0.025 0.000 1.282 58 L HN 0.103 nan 8.230 nan 0.000 0.470 59 P HA 0.106 nan 4.420 nan 0.000 0.267 59 P C 0.613 177.920 177.300 0.012 0.000 1.289 59 P CA 0.019 63.123 63.100 0.007 0.000 0.866 59 P CB 0.606 32.310 31.700 0.006 0.000 1.309 60 A N 0.799 123.626 122.820 0.010 0.000 2.566 60 A HA 0.380 4.698 4.320 -0.003 0.000 0.245 60 A C 1.597 179.195 177.584 0.023 0.000 1.056 60 A CA 0.988 53.034 52.037 0.016 0.000 0.757 60 A CB -1.219 17.790 19.000 0.014 0.000 0.979 60 A HN 0.391 nan 8.150 nan 0.000 0.508 61 G N 1.512 110.326 108.800 0.024 0.000 2.205 61 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.261 61 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.261 61 G C 0.768 175.686 174.900 0.030 0.000 0.980 61 G CA 0.883 46.001 45.100 0.029 0.000 0.632 61 G HN 0.919 nan 8.290 nan 0.000 0.533 62 E N 0.390 120.607 120.200 0.029 0.000 2.435 62 E HA 0.415 4.763 4.350 -0.003 0.000 0.195 62 E C 1.393 177.992 176.600 -0.002 0.000 1.029 62 E CA 1.138 57.559 56.400 0.036 0.000 0.865 62 E CB -0.080 29.654 29.700 0.056 0.000 0.833 62 E HN 1.756 nan 8.360 nan 0.000 0.510 63 G N 0.690 109.485 108.800 -0.008 0.000 2.603 63 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.686 63 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.686 63 G C -0.933 173.947 174.900 -0.034 0.000 1.286 63 G CA -0.546 44.538 45.100 -0.026 0.000 0.871 63 G HN 0.219 nan 8.290 nan 0.000 0.568 64 Q N 0.328 120.108 119.800 -0.034 0.000 2.320 64 Q HA 0.121 4.459 4.340 -0.003 0.000 0.311 64 Q C 1.060 177.039 176.000 -0.035 0.000 1.083 64 Q CA 1.007 56.794 55.803 -0.026 0.000 1.001 64 Q CB 0.054 28.778 28.738 -0.023 0.000 1.074 64 Q HN 0.967 nan 8.270 nan 0.000 0.379 65 N N 3.797 122.489 118.700 -0.014 0.000 2.629 65 N HA -0.170 4.569 4.740 -0.003 0.000 0.278 65 N C -2.361 173.131 175.510 -0.030 0.000 1.102 65 N CA 0.072 53.121 53.050 -0.002 0.000 0.759 65 N CB -0.110 38.388 38.487 0.019 0.000 0.911 65 N HN 0.403 nan 8.380 nan 0.000 0.553 66 P HA -0.146 nan 4.420 nan 0.000 0.218 66 P C 1.190 178.471 177.300 -0.032 0.000 1.146 66 P CA 2.052 65.114 63.100 -0.063 0.000 0.813 66 P CB -0.045 31.652 31.700 -0.005 0.000 0.778 67 A N -0.106 122.702 122.820 -0.019 0.000 1.917 67 A HA -0.261 4.057 4.320 -0.003 0.000 0.219 67 A C 2.405 179.976 177.584 -0.022 0.000 1.182 67 A CA 2.191 54.209 52.037 -0.031 0.000 0.633 67 A CB -1.096 17.873 19.000 -0.053 0.000 0.819 67 A HN 0.049 nan 8.150 nan 0.000 0.448 68 R N -0.082 120.409 120.500 -0.014 0.000 2.092 68 R HA -0.095 4.243 4.340 -0.003 0.000 0.231 68 R C 2.218 178.499 176.300 -0.031 0.000 1.119 68 R CA 1.994 58.087 56.100 -0.011 0.000 0.970 68 R CB -0.594 29.706 30.300 -0.001 0.000 0.864 68 R HN 0.692 nan 8.270 nan 0.000 0.440 69 Q N -0.525 119.225 119.800 -0.082 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.003 0.000 0.202 69 Q C 2.108 178.113 176.000 0.009 0.000 0.978 69 Q CA 1.734 57.455 55.803 -0.137 0.000 0.844 69 Q CB -0.223 28.229 28.738 -0.477 0.000 0.898 69 Q HN 0.472 nan 8.270 nan 0.000 0.426 70 A N 1.156 124.014 122.820 0.064 0.000 1.873 70 A HA -0.102 4.217 4.320 -0.003 0.000 0.215 70 A C 2.317 179.931 177.584 0.050 0.000 1.186 70 A CA 1.565 53.667 52.037 0.108 0.000 0.616 70 A CB -0.808 18.237 19.000 0.075 0.000 0.823 70 A HN 0.393 nan 8.150 nan 0.000 0.442 71 A N -0.901 121.930 122.820 0.018 0.000 1.902 71 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 71 A C 2.200 179.794 177.584 0.016 0.000 1.181 71 A CA 1.909 53.951 52.037 0.009 0.000 0.623 71 A CB -0.461 18.538 19.000 -0.001 0.000 0.818 71 A HN 0.436 nan 8.150 nan 0.000 0.443 72 M N -0.675 118.934 119.600 0.016 0.000 2.132 72 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 72 M C 2.098 178.414 176.300 0.026 0.000 1.065 72 M CA 1.889 57.198 55.300 0.015 0.000 1.122 72 M CB -0.979 31.624 32.600 0.005 0.000 1.365 72 M HN 0.429 nan 8.290 nan 0.000 0.411 73 K N 1.079 121.507 120.400 0.047 0.000 2.147 73 K HA -0.012 4.307 4.320 -0.003 0.000 0.205 73 K C 1.692 178.316 176.600 0.040 0.000 1.049 73 K CA 1.665 57.989 56.287 0.060 0.000 0.936 73 K CB -0.406 32.164 32.500 0.118 0.000 0.722 73 K HN 0.227 nan 8.250 nan 0.000 0.446 74 A N -0.782 122.059 122.820 0.034 0.000 2.167 74 A HA 0.283 4.602 4.320 -0.003 0.000 0.214 74 A C 1.461 179.054 177.584 0.015 0.000 1.151 74 A CA 0.864 52.915 52.037 0.022 0.000 0.735 74 A CB -0.440 18.572 19.000 0.019 0.000 0.802 74 A HN 0.574 nan 8.150 nan 0.000 0.467 75 G N -1.752 107.057 108.800 0.015 0.000 2.148 75 G HA2 -0.158 3.801 3.960 -0.003 0.000 0.203 75 G HA3 -0.158 3.801 3.960 -0.003 0.000 0.203 75 G C 0.093 174.999 174.900 0.010 0.000 0.993 75 G CA -0.071 45.035 45.100 0.011 0.000 0.661 75 G HN 0.733 nan 8.290 nan 0.000 0.518 76 V N 2.235 122.155 119.914 0.010 0.000 2.585 76 V HA 0.328 4.446 4.120 -0.003 0.000 0.296 76 V C -0.976 175.124 176.094 0.010 0.000 1.035 76 V CA -0.790 61.516 62.300 0.009 0.000 1.084 76 V CB 0.850 32.678 31.823 0.007 0.000 0.953 76 V HN 0.215 nan 8.190 nan 0.000 0.483 77 P HA 0.067 nan 4.420 nan 0.000 0.270 77 P C 0.689 177.995 177.300 0.011 0.000 1.223 77 P CA -0.297 62.808 63.100 0.010 0.000 0.785 77 P CB 0.356 32.062 31.700 0.009 0.000 0.923 78 Q N 0.634 120.440 119.800 0.010 0.000 2.224 78 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 78 Q C 0.754 176.762 176.000 0.013 0.000 0.970 78 Q CA 1.519 57.328 55.803 0.010 0.000 0.865 78 Q CB -0.530 28.213 28.738 0.007 0.000 0.922 78 Q HN 0.362 nan 8.270 nan 0.000 0.445 79 E N 1.390 121.597 120.200 0.012 0.000 2.409 79 E HA 0.074 4.423 4.350 -0.003 0.000 0.198 79 E C 0.438 177.049 176.600 0.019 0.000 1.024 79 E CA 0.749 57.157 56.400 0.014 0.000 0.861 79 E CB 0.026 29.733 29.700 0.011 0.000 0.788 79 E HN 0.525 nan 8.360 nan 0.000 0.521 80 A N 0.413 123.246 122.820 0.022 0.000 2.249 80 A HA 0.554 4.873 4.320 -0.003 0.000 0.281 80 A C 0.611 178.220 177.584 0.042 0.000 1.127 80 A CA -0.015 52.040 52.037 0.030 0.000 0.833 80 A CB 0.366 19.381 19.000 0.025 0.000 1.140 80 A HN 0.186 nan 8.150 nan 0.000 0.502 81 T N -3.502 111.090 114.554 0.063 0.000 2.887 81 T HA 0.826 5.174 4.350 -0.003 0.000 0.292 81 T C -0.601 174.173 174.700 0.124 0.000 1.087 81 T CA -0.132 62.025 62.100 0.096 0.000 1.009 81 T CB 1.704 70.641 68.868 0.116 0.000 1.203 81 T HN 2.204 nan 8.240 nan 0.000 0.518 82 A N 1.153 124.079 122.820 0.176 0.000 2.577 82 A HA 0.727 5.045 4.320 -0.003 0.000 0.297 82 A C -1.795 175.946 177.584 0.262 0.000 1.060 82 A CA -1.060 51.058 52.037 0.135 0.000 0.697 82 A CB 1.236 20.259 19.000 0.037 0.000 1.281 82 A HN 1.264 nan 8.150 nan 0.000 0.402 83 W N 1.141 122.429 121.300 -0.020 0.000 3.248 83 W HA 0.724 5.385 4.660 0.000 0.000 0.311 83 W C -0.339 176.166 176.519 -0.023 0.000 1.258 83 W CA -0.871 56.461 57.345 -0.021 0.000 1.191 83 W CB 0.957 30.404 29.460 -0.021 0.000 1.389 83 W HN 1.288 nan 8.180 nan 0.000 0.561 84 G N 1.466 110.350 108.800 0.140 0.000 2.441 84 G HA2 0.815 4.773 3.960 -0.003 0.000 0.334 84 G HA3 0.815 4.773 3.960 -0.003 0.000 0.334 84 G C -1.103 173.879 174.900 0.137 0.000 1.161 84 G CA -0.996 44.112 45.100 0.013 0.000 0.935 84 G HN 0.593 nan 8.290 nan 0.000 0.488 85 M N -0.465 119.159 119.600 0.040 0.000 2.683 85 M HA 0.668 5.146 4.480 -0.003 0.000 0.274 85 M C -1.304 175.018 176.300 0.037 0.000 1.272 85 M CA -1.186 54.177 55.300 0.106 0.000 0.833 85 M CB 2.291 34.993 32.600 0.171 0.000 1.708 85 M HN 0.370 nan 8.290 nan 0.000 0.463 86 N N 0.604 119.335 118.700 0.051 0.000 2.571 86 N HA 0.305 5.043 4.740 -0.003 0.000 0.286 86 N C -1.949 173.583 175.510 0.038 0.000 1.138 86 N CA -0.078 52.989 53.050 0.028 0.000 0.859 86 N CB 1.698 40.198 38.487 0.022 0.000 1.414 86 N HN 0.924 nan 8.380 nan 0.000 0.529 87 Q N 5.312 125.131 119.800 0.032 0.000 2.318 87 Q HA 0.344 4.683 4.340 -0.003 0.000 0.371 87 Q C 0.325 176.349 176.000 0.040 0.000 0.896 87 Q CA -0.347 55.483 55.803 0.046 0.000 1.134 87 Q CB 0.063 28.833 28.738 0.053 0.000 1.329 87 Q HN 0.786 nan 8.270 nan 0.000 0.413 88 L N -1.844 119.396 121.223 0.028 0.000 6.032 88 L HA -0.543 3.795 4.340 -0.003 0.000 0.053 88 L C 1.432 178.316 176.870 0.023 0.000 2.286 88 L CA 1.567 56.422 54.840 0.024 0.000 1.682 88 L CB -1.517 40.570 42.059 0.046 0.000 2.737 88 L HN 0.484 nan 8.230 nan 0.000 0.986 89 C N 0.151 119.482 119.300 0.052 0.000 2.409 89 C HA -0.084 4.374 4.460 -0.003 0.000 0.284 89 C C 2.280 177.260 174.990 -0.017 0.000 1.354 89 C CA 0.793 59.843 59.018 0.052 0.000 1.787 89 C CB -1.833 25.952 27.740 0.074 0.000 1.900 89 C HN 0.851 nan 8.230 nan 0.000 0.520 90 G N -0.047 108.757 108.800 0.008 0.000 2.880 90 G HA2 0.010 3.968 3.960 -0.003 0.000 0.209 90 G HA3 0.010 3.968 3.960 -0.003 0.000 0.209 90 G C 1.583 176.476 174.900 -0.012 0.000 1.157 90 G CA 0.649 45.752 45.100 0.005 0.000 0.779 90 G HN 0.518 nan 8.290 nan 0.000 0.539 91 S N 0.900 116.590 115.700 -0.017 0.000 2.368 91 S HA -0.152 4.316 4.470 -0.003 0.000 0.226 91 S C 2.516 177.078 174.600 -0.064 0.000 1.044 91 S CA 1.538 59.717 58.200 -0.034 0.000 1.062 91 S CB -0.551 62.629 63.200 -0.034 0.000 0.931 91 S HN 0.506 nan 8.310 nan 0.000 0.440 92 G N 0.723 109.485 108.800 -0.063 0.000 2.422 92 G HA2 -0.105 3.854 3.960 -0.003 0.000 0.218 92 G HA3 -0.105 3.854 3.960 -0.003 0.000 0.218 92 G C 1.368 176.223 174.900 -0.075 0.000 1.140 92 G CA 0.647 45.702 45.100 -0.074 0.000 0.775 92 G HN 0.390 nan 8.290 nan 0.000 0.545 93 L N 0.325 121.514 121.223 -0.057 0.000 2.068 93 L HA 0.261 4.600 4.340 -0.003 0.000 0.204 93 L C 2.718 179.529 176.870 -0.098 0.000 1.076 93 L CA 1.497 56.306 54.840 -0.052 0.000 0.753 93 L CB -0.543 41.510 42.059 -0.009 0.000 0.910 93 L HN 0.156 nan 8.230 nan 0.000 0.439 94 R N 0.397 120.839 120.500 -0.097 0.000 2.096 94 R HA -0.173 4.165 4.340 -0.003 0.000 0.240 94 R C 2.177 178.345 176.300 -0.220 0.000 1.139 94 R CA 1.897 57.895 56.100 -0.170 0.000 0.952 94 R CB -1.052 29.193 30.300 -0.092 0.000 0.854 94 R HN 0.462 nan 8.270 nan 0.000 0.436 95 A N -0.424 122.290 122.820 -0.177 0.000 1.997 95 A HA -0.164 4.154 4.320 -0.003 0.000 0.221 95 A C 2.328 179.781 177.584 -0.218 0.000 1.172 95 A CA 1.988 53.892 52.037 -0.222 0.000 0.645 95 A CB -0.704 18.158 19.000 -0.229 0.000 0.813 95 A HN 0.225 nan 8.150 nan 0.000 0.454 96 V N -0.565 119.237 119.914 -0.186 0.000 2.379 96 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 96 V C 3.017 178.981 176.094 -0.217 0.000 1.044 96 V CA 1.764 63.966 62.300 -0.162 0.000 1.036 96 V CB -1.203 30.554 31.823 -0.109 0.000 0.664 96 V HN 0.621 nan 8.190 nan 0.000 0.453 97 A N -0.108 122.504 122.820 -0.347 0.000 1.902 97 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 97 A C 2.225 179.526 177.584 -0.472 0.000 1.181 97 A CA 1.716 53.385 52.037 -0.613 0.000 0.623 97 A CB -0.538 17.683 19.000 -1.299 0.000 0.818 97 A HN 0.488 nan 8.150 nan 0.000 0.443 98 L N -0.724 120.292 121.223 -0.346 0.000 2.046 98 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 98 L C 2.834 179.676 176.870 -0.048 0.000 1.077 98 L CA 1.167 55.924 54.840 -0.138 0.000 0.747 98 L CB -0.740 41.313 42.059 -0.008 0.000 0.896 98 L HN 0.491 nan 8.230 nan 0.000 0.432 99 G N -0.681 108.063 108.800 -0.094 0.000 2.422 99 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.218 99 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.218 99 G C 1.611 176.489 174.900 -0.037 0.000 1.146 99 G CA 0.568 45.636 45.100 -0.052 0.000 0.769 99 G HN 0.185 nan 8.290 nan 0.000 0.547 100 M N 0.438 119.994 119.600 -0.073 0.000 2.149 100 M HA -0.104 4.374 4.480 -0.003 0.000 0.261 100 M C 2.470 178.765 176.300 -0.009 0.000 1.064 100 M CA 1.616 56.890 55.300 -0.044 0.000 1.102 100 M CB -0.552 32.009 32.600 -0.064 0.000 1.369 100 M HN 0.340 nan 8.290 nan 0.000 0.408 101 Q N -0.352 119.439 119.800 -0.015 0.000 2.119 101 Q HA -0.187 4.151 4.340 -0.003 0.000 0.201 101 Q C 2.006 178.032 176.000 0.043 0.000 0.972 101 Q CA 1.230 57.052 55.803 0.031 0.000 0.847 101 Q CB -0.146 28.615 28.738 0.039 0.000 0.903 101 Q HN 0.559 nan 8.270 nan 0.000 0.433 102 Q N 0.624 120.454 119.800 0.050 0.000 2.077 102 Q HA -0.160 4.178 4.340 -0.003 0.000 0.206 102 Q C 2.102 178.126 176.000 0.040 0.000 0.989 102 Q CA 1.380 57.218 55.803 0.058 0.000 0.853 102 Q CB -0.368 28.421 28.738 0.085 0.000 0.907 102 Q HN 0.493 nan 8.270 nan 0.000 0.418 103 I N 0.475 121.063 120.570 0.031 0.000 2.252 103 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 103 I C 2.346 178.479 176.117 0.027 0.000 1.102 103 I CA 0.910 62.225 61.300 0.025 0.000 1.385 103 I CB -0.497 37.514 38.000 0.017 0.000 1.064 103 I HN 0.065 nan 8.210 nan 0.000 0.414 104 A N 0.956 123.795 122.820 0.032 0.000 1.933 104 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 104 A C 2.319 179.923 177.584 0.033 0.000 1.175 104 A CA 2.376 54.434 52.037 0.036 0.000 0.628 104 A CB -1.140 17.890 19.000 0.050 0.000 0.814 104 A HN 0.528 nan 8.150 nan 0.000 0.444 105 T N -4.097 110.477 114.554 0.034 0.000 3.129 105 T HA 0.390 4.738 4.350 -0.003 0.000 0.251 105 T C 1.296 176.010 174.700 0.023 0.000 1.117 105 T CA 1.023 63.140 62.100 0.029 0.000 1.034 105 T CB -0.186 68.700 68.868 0.030 0.000 0.968 105 T HN 1.739 nan 8.240 nan 0.000 0.526 106 G N 1.492 110.306 108.800 0.023 0.000 2.153 106 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.252 106 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.252 106 G C 0.442 175.353 174.900 0.018 0.000 0.994 106 G CA 0.306 45.418 45.100 0.019 0.000 0.698 106 G HN 0.555 nan 8.290 nan 0.000 0.521 107 D N -0.042 120.371 120.400 0.022 0.000 2.346 107 D HA 0.421 5.059 4.640 -0.003 0.000 0.206 107 D C 1.380 177.696 176.300 0.027 0.000 1.001 107 D CA 1.331 55.344 54.000 0.021 0.000 0.871 107 D CB 0.532 41.344 40.800 0.021 0.000 0.943 107 D HN 0.890 nan 8.370 nan 0.000 0.518 108 A N -0.680 122.158 122.820 0.030 0.000 2.569 108 A HA 0.578 4.896 4.320 -0.003 0.000 0.290 108 A C 0.367 177.965 177.584 0.024 0.000 1.136 108 A CA -0.407 51.649 52.037 0.031 0.000 0.710 108 A CB 1.681 20.706 19.000 0.043 0.000 1.303 108 A HN -0.104 nan 8.150 nan 0.000 0.413 109 S N -0.543 115.169 115.700 0.020 0.000 2.641 109 S HA 0.353 4.821 4.470 -0.003 0.000 0.239 109 S C 0.207 174.815 174.600 0.013 0.000 1.081 109 S CA 0.439 58.648 58.200 0.016 0.000 0.904 109 S CB 0.190 63.398 63.200 0.014 0.000 0.803 109 S HN 0.555 nan 8.310 nan 0.000 0.510 110 I N 2.969 123.547 120.570 0.013 0.000 2.447 110 I HA 0.467 4.636 4.170 -0.003 0.000 0.287 110 I C -1.281 174.839 176.117 0.005 0.000 1.023 110 I CA -0.335 60.970 61.300 0.007 0.000 1.083 110 I CB 1.656 39.660 38.000 0.007 0.000 1.245 110 I HN 0.099 nan 8.210 nan 0.000 0.434 111 I N 6.224 126.791 120.570 -0.004 0.000 2.509 111 I HA 0.424 4.593 4.170 -0.003 0.000 0.293 111 I C -0.143 175.955 176.117 -0.033 0.000 1.020 111 I CA -0.892 60.397 61.300 -0.017 0.000 1.088 111 I CB 2.529 40.516 38.000 -0.022 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.430 112 V N 4.921 124.807 119.914 -0.046 0.000 2.370 112 V HA 0.750 4.869 4.120 -0.003 0.000 0.279 112 V C 0.240 176.274 176.094 -0.101 0.000 1.029 112 V CA -0.389 61.876 62.300 -0.057 0.000 0.870 112 V CB 1.384 33.180 31.823 -0.045 0.000 0.984 112 V HN 0.895 nan 8.190 nan 0.000 0.451 113 A N 3.744 126.502 122.820 -0.102 0.000 2.422 113 A HA 1.021 5.339 4.320 -0.003 0.000 0.302 113 A C 0.081 177.594 177.584 -0.118 0.000 1.041 113 A CA 0.182 52.131 52.037 -0.147 0.000 0.708 113 A CB 2.062 20.966 19.000 -0.158 0.000 1.257 113 A HN 1.235 nan 8.150 nan 0.000 0.414 114 G N -0.103 108.614 108.800 -0.138 0.000 2.512 114 G HA2 0.725 4.683 3.960 -0.003 0.000 0.186 114 G HA3 0.725 4.683 3.960 -0.003 0.000 0.186 114 G C -0.212 174.618 174.900 -0.116 0.000 1.189 114 G CA 0.460 45.497 45.100 -0.105 0.000 0.994 114 G HN 1.890 nan 8.290 nan 0.000 0.506 115 G N -0.754 107.991 108.800 -0.092 0.000 2.684 115 G HA2 0.774 4.733 3.960 -0.003 0.000 0.290 115 G HA3 0.774 4.733 3.960 -0.003 0.000 0.290 115 G C -0.816 174.035 174.900 -0.083 0.000 1.425 115 G CA -0.015 45.031 45.100 -0.090 0.000 0.822 115 G HN 1.527 nan 8.290 nan 0.000 0.482 116 M N -0.586 118.965 119.600 -0.081 0.000 2.471 116 M HA 0.880 5.358 4.480 -0.003 0.000 0.284 116 M C -1.923 174.330 176.300 -0.078 0.000 1.203 116 M CA -0.908 54.339 55.300 -0.088 0.000 0.915 116 M CB 2.707 35.253 32.600 -0.091 0.000 1.734 116 M HN 0.493 nan 8.290 nan 0.000 0.485 117 E N 0.918 121.067 120.200 -0.084 0.000 2.335 117 E HA 0.558 4.907 4.350 -0.003 0.000 0.280 117 E C -1.932 174.633 176.600 -0.059 0.000 0.918 117 E CA -0.243 56.116 56.400 -0.068 0.000 0.765 117 E CB 2.540 32.193 29.700 -0.078 0.000 1.218 117 E HN 0.727 nan 8.360 nan 0.000 0.425 118 S N 5.094 120.773 115.700 -0.035 0.000 2.542 118 S HA 0.283 4.752 4.470 -0.003 0.000 0.245 118 S C 0.603 175.223 174.600 0.033 0.000 1.325 118 S CA -0.434 57.763 58.200 -0.004 0.000 1.176 118 S CB 0.109 63.298 63.200 -0.018 0.000 1.045 118 S HN 0.697 nan 8.310 nan 0.000 0.481 119 M N 2.102 121.738 119.600 0.061 0.000 2.319 119 M HA -0.026 4.452 4.480 -0.003 0.000 0.265 119 M C 2.177 178.641 176.300 0.273 0.000 1.068 119 M CA 0.863 56.230 55.300 0.112 0.000 1.118 119 M CB -0.408 32.218 32.600 0.044 0.000 1.395 119 M HN 0.568 nan 8.290 nan 0.000 0.435 120 S N 0.395 116.225 115.700 0.218 0.000 2.368 120 S HA -0.003 4.465 4.470 -0.003 0.000 0.225 120 S C 1.747 176.374 174.600 0.045 0.000 1.030 120 S CA 1.101 59.345 58.200 0.074 0.000 0.999 120 S CB -0.040 63.146 63.200 -0.023 0.000 0.844 120 S HN 0.428 nan 8.310 nan 0.000 0.459 121 M N 0.898 120.529 119.600 0.051 0.000 2.495 121 M HA 0.287 4.766 4.480 -0.003 0.000 0.237 121 M C 0.677 177.006 176.300 0.048 0.000 1.131 121 M CA -0.108 55.215 55.300 0.038 0.000 1.032 121 M CB -1.144 31.471 32.600 0.026 0.000 1.513 121 M HN 0.140 nan 8.290 nan 0.000 0.488 122 A N 3.423 126.278 122.820 0.058 0.000 2.511 122 A HA 0.339 4.657 4.320 -0.003 0.000 0.242 122 A C -1.985 175.620 177.584 0.035 0.000 1.069 122 A CA -0.634 51.425 52.037 0.036 0.000 0.763 122 A CB -0.621 18.393 19.000 0.023 0.000 1.001 122 A HN 0.163 nan 8.150 nan 0.000 0.498 123 P HA 0.419 nan 4.420 nan 0.000 0.284 123 P C -0.797 176.507 177.300 0.007 0.000 1.287 123 P CA -0.379 62.760 63.100 0.066 0.000 0.824 123 P CB 0.764 32.507 31.700 0.070 0.000 1.180 124 H N -1.300 117.803 119.070 0.056 0.000 2.495 124 H HA 0.530 5.085 4.556 -0.002 0.000 0.350 124 H C 0.248 175.615 175.328 0.065 0.000 1.202 124 H CA 0.172 56.257 56.048 0.062 0.000 1.322 124 H CB 0.649 30.447 29.762 0.060 0.000 1.544 124 H HN 0.672 nan 8.280 nan 0.000 0.565 125 C N 0.268 119.679 119.300 0.185 0.000 3.311 125 C HA 0.950 5.409 4.460 -0.003 0.000 0.325 125 C C -1.301 173.781 174.990 0.152 0.000 1.352 125 C CA -0.460 58.641 59.018 0.137 0.000 1.308 125 C CB 0.591 28.383 27.740 0.086 0.000 1.619 125 C HN 1.059 nan 8.230 nan 0.000 0.469 126 A N 0.840 123.740 122.820 0.133 0.000 2.566 126 A HA 0.663 4.981 4.320 -0.003 0.000 0.297 126 A C -1.182 176.447 177.584 0.074 0.000 1.059 126 A CA -0.228 51.886 52.037 0.129 0.000 0.691 126 A CB 0.732 19.851 19.000 0.198 0.000 1.282 126 A HN 1.404 nan 8.150 nan 0.000 0.401 127 H N 2.911 121.966 119.070 -0.025 0.000 2.878 127 H HA 0.433 4.989 4.556 -0.001 0.000 0.290 127 H C -0.585 174.669 175.328 -0.124 0.000 1.065 127 H CA 0.399 56.413 56.048 -0.056 0.000 1.477 127 H CB 0.538 30.274 29.762 -0.042 0.000 1.484 127 H HN 0.541 nan 8.280 nan 0.000 0.504 128 L N 4.961 125.872 121.223 -0.520 0.000 3.184 128 L HA 0.203 4.541 4.340 -0.003 0.000 0.283 128 L C 2.232 178.835 176.870 -0.444 0.000 1.218 128 L CA -0.125 54.432 54.840 -0.470 0.000 1.028 128 L CB 0.322 42.184 42.059 -0.328 0.000 1.400 128 L HN 0.525 nan 8.230 nan 0.000 0.591 129 R N 0.600 120.732 120.500 -0.613 0.000 2.062 129 R HA -0.043 4.296 4.340 -0.003 0.000 0.231 129 R C 2.266 178.421 176.300 -0.241 0.000 1.136 129 R CA 1.552 57.451 56.100 -0.335 0.000 0.948 129 R CB -0.443 29.735 30.300 -0.204 0.000 0.845 129 R HN 0.377 nan 8.270 nan 0.000 0.430 130 G N 0.029 108.667 108.800 -0.270 0.000 2.479 130 G HA2 0.038 3.997 3.960 -0.003 0.000 0.220 130 G HA3 0.038 3.997 3.960 -0.003 0.000 0.220 130 G C 0.427 175.259 174.900 -0.114 0.000 1.115 130 G CA 0.751 45.786 45.100 -0.108 0.000 0.757 130 G HN 0.634 nan 8.290 nan 0.000 0.560 131 G N -1.914 106.781 108.800 -0.175 0.000 3.067 131 G HA2 0.083 4.042 3.960 -0.003 0.000 0.686 131 G HA3 0.083 4.042 3.960 -0.003 0.000 0.686 131 G C -0.713 174.101 174.900 -0.144 0.000 1.119 131 G CA -0.479 44.535 45.100 -0.144 0.000 0.790 131 G HN 0.728 nan 8.290 nan 0.000 0.605 132 V N 4.755 124.570 119.914 -0.165 0.000 2.368 132 V HA 0.221 4.339 4.120 -0.003 0.000 0.266 132 V C 1.657 177.734 176.094 -0.028 0.000 1.045 132 V CA -0.302 61.924 62.300 -0.123 0.000 0.899 132 V CB 1.326 33.035 31.823 -0.190 0.000 1.006 132 V HN 0.789 nan 8.190 nan 0.000 0.470 133 K N 3.676 124.072 120.400 -0.007 0.000 2.063 133 K HA 0.003 4.321 4.320 -0.003 0.000 0.208 133 K C 0.481 177.096 176.600 0.025 0.000 1.048 133 K CA 1.447 57.738 56.287 0.007 0.000 0.928 133 K CB -0.019 32.487 32.500 0.010 0.000 0.713 133 K HN 0.706 nan 8.250 nan 0.000 0.442 134 M N -2.295 117.333 119.600 0.047 0.000 2.602 134 M HA 0.265 4.744 4.480 -0.003 0.000 0.267 134 M C -1.268 175.073 176.300 0.069 0.000 0.922 134 M CA 0.540 55.873 55.300 0.054 0.000 0.845 134 M CB 0.698 33.319 32.600 0.035 0.000 1.824 134 M HN 0.409 nan 8.290 nan 0.000 0.578 135 G N 3.053 111.897 108.800 0.073 0.000 2.655 135 G HA2 -0.044 3.915 3.960 -0.003 0.000 0.680 135 G HA3 -0.044 3.915 3.960 -0.003 0.000 0.680 135 G C -1.703 173.256 174.900 0.097 0.000 1.302 135 G CA -0.299 44.841 45.100 0.066 0.000 0.872 135 G HN 0.861 nan 8.290 nan 0.000 0.540 136 D N 0.062 120.489 120.400 0.045 0.000 2.341 136 D HA 0.613 5.252 4.640 -0.003 0.000 0.245 136 D C 0.500 176.844 176.300 0.073 0.000 1.106 136 D CA 0.624 54.610 54.000 -0.024 0.000 0.905 136 D CB 0.782 41.534 40.800 -0.079 0.000 1.202 136 D HN 0.636 nan 8.370 nan 0.000 0.426 137 F N -2.041 117.917 119.950 0.014 0.000 2.611 137 F HA 0.574 5.100 4.527 -0.002 0.000 0.324 137 F C -0.147 175.669 175.800 0.027 0.000 1.061 137 F CA -1.439 56.573 58.000 0.020 0.000 0.954 137 F CB 1.138 40.149 39.000 0.019 0.000 1.301 137 F HN -0.136 nan 8.300 nan 0.000 0.482 138 K N 2.406 122.945 120.400 0.232 0.000 2.297 138 K HA 0.340 4.658 4.320 -0.003 0.000 0.286 138 K C -0.609 176.125 176.600 0.223 0.000 1.053 138 K CA -0.524 55.847 56.287 0.140 0.000 0.940 138 K CB 0.777 33.354 32.500 0.127 0.000 1.019 138 K HN 0.489 nan 8.250 nan 0.000 0.475 139 M N 4.471 124.149 119.600 0.130 0.000 2.105 139 M HA 0.234 4.712 4.480 -0.003 0.000 0.350 139 M C -0.371 176.065 176.300 0.226 0.000 1.308 139 M CA -0.590 54.824 55.300 0.189 0.000 1.108 139 M CB 0.482 33.147 32.600 0.109 0.000 1.622 139 M HN 0.400 nan 8.290 nan 0.000 0.468 140 I N 2.833 123.526 120.570 0.206 0.000 2.365 140 I HA 0.127 4.295 4.170 -0.003 0.000 0.291 140 I C 0.473 176.628 176.117 0.064 0.000 1.004 140 I CA -0.525 60.860 61.300 0.142 0.000 1.311 140 I CB 0.759 38.813 38.000 0.089 0.000 1.401 140 I HN 0.482 nan 8.210 nan 0.000 0.491 141 D N 4.985 125.358 120.400 -0.046 0.000 2.352 141 D HA 0.023 4.662 4.640 -0.003 0.000 0.245 141 D C 1.439 177.627 176.300 -0.186 0.000 1.224 141 D CA -0.046 53.725 54.000 -0.383 0.000 0.879 141 D CB 1.046 41.670 40.800 -0.293 0.000 1.057 141 D HN 0.711 nan 8.370 nan 0.000 0.491 142 T N 1.480 115.933 114.554 -0.167 0.000 2.803 142 T HA -0.254 4.094 4.350 -0.003 0.000 0.269 142 T C 1.992 176.650 174.700 -0.069 0.000 1.052 142 T CA 0.959 63.013 62.100 -0.078 0.000 1.136 142 T CB -0.226 68.614 68.868 -0.047 0.000 0.864 142 T HN 0.496 nan 8.240 nan 0.000 0.467 143 M N 0.564 120.117 119.600 -0.080 0.000 2.067 143 M HA -0.051 4.427 4.480 -0.003 0.000 0.260 143 M C 2.020 178.283 176.300 -0.061 0.000 1.069 143 M CA 1.880 57.143 55.300 -0.062 0.000 1.117 143 M CB -0.259 32.315 32.600 -0.043 0.000 1.334 143 M HN 0.186 nan 8.290 nan 0.000 0.407 144 I N 0.492 121.035 120.570 -0.045 0.000 2.252 144 I HA -0.243 3.926 4.170 -0.003 0.000 0.245 144 I C 2.375 178.477 176.117 -0.024 0.000 1.102 144 I CA 1.424 62.718 61.300 -0.010 0.000 1.385 144 I CB -1.484 36.542 38.000 0.042 0.000 1.064 144 I HN 0.351 nan 8.210 nan 0.000 0.414 145 K N 1.390 121.773 120.400 -0.028 0.000 2.057 145 K HA -0.143 4.176 4.320 -0.003 0.000 0.206 145 K C 1.394 177.964 176.600 -0.049 0.000 1.050 145 K CA 1.629 57.898 56.287 -0.030 0.000 0.935 145 K CB -0.042 32.444 32.500 -0.022 0.000 0.715 145 K HN 0.196 nan 8.250 nan 0.000 0.439 146 D N -1.666 118.703 120.400 -0.051 0.000 2.389 146 D HA 0.137 4.775 4.640 -0.003 0.000 0.206 146 D C 1.324 177.591 176.300 -0.055 0.000 1.055 146 D CA 0.765 54.733 54.000 -0.052 0.000 0.856 146 D CB 0.892 41.667 40.800 -0.043 0.000 0.957 146 D HN 0.401 nan 8.370 nan 0.000 0.509 147 G N 0.102 108.863 108.800 -0.065 0.000 2.742 147 G HA2 0.100 4.058 3.960 -0.003 0.000 0.204 147 G HA3 0.100 4.058 3.960 -0.003 0.000 0.204 147 G C 1.292 176.140 174.900 -0.087 0.000 1.126 147 G CA -0.062 44.993 45.100 -0.075 0.000 0.829 147 G HN 0.164 nan 8.290 nan 0.000 0.574 148 L N 0.890 122.038 121.223 -0.125 0.000 2.766 148 L HA 0.321 4.660 4.340 -0.003 0.000 0.242 148 L C 0.200 176.879 176.870 -0.319 0.000 1.136 148 L CA 0.144 54.831 54.840 -0.255 0.000 0.933 148 L CB 0.994 42.854 42.059 -0.332 0.000 1.241 148 L HN -0.049 nan 8.230 nan 0.000 0.522 149 T N -0.245 114.223 114.554 -0.143 0.000 2.797 149 T HA 0.205 4.553 4.350 -0.003 0.000 0.279 149 T C -0.702 173.973 174.700 -0.043 0.000 0.991 149 T CA -0.380 61.679 62.100 -0.069 0.000 0.979 149 T CB 2.138 70.991 68.868 -0.025 0.000 0.943 149 T HN -0.047 nan 8.240 nan 0.000 0.444 150 D N 1.682 122.090 120.400 0.013 0.000 2.350 150 D HA 0.425 5.063 4.640 -0.003 0.000 0.249 150 D C 0.918 177.137 176.300 -0.135 0.000 1.119 150 D CA -0.289 53.719 54.000 0.013 0.000 0.886 150 D CB 0.881 41.773 40.800 0.153 0.000 1.195 150 D HN 0.532 nan 8.370 nan 0.000 0.437 151 A N 3.065 125.691 122.820 -0.324 0.000 2.169 151 A HA 0.030 4.349 4.320 -0.003 0.000 0.212 151 A C 1.178 178.324 177.584 -0.730 0.000 1.153 151 A CA 0.542 52.240 52.037 -0.566 0.000 0.756 151 A CB -0.392 18.166 19.000 -0.736 0.000 0.813 151 A HN 0.625 nan 8.150 nan 0.000 0.471 152 F N -3.087 116.742 119.950 -0.201 0.000 2.437 152 F HA 0.182 4.705 4.527 -0.006 0.000 0.288 152 F C 1.612 177.014 175.800 -0.664 0.000 1.085 152 F CA 0.572 58.318 58.000 -0.423 0.000 1.430 152 F CB -0.187 38.523 39.000 -0.483 0.000 1.120 152 F HN 0.198 nan 8.300 nan 0.000 0.556 153 Y N -0.519 119.696 120.300 -0.143 0.000 2.442 153 Y HA 0.428 4.977 4.550 -0.001 0.000 0.250 153 Y C 1.975 177.531 175.900 -0.573 0.000 1.113 153 Y CA 0.110 57.942 58.100 -0.445 0.000 1.273 153 Y CB 0.375 38.372 38.460 -0.771 0.000 1.138 153 Y HN 0.150 nan 8.280 nan 0.000 0.522 154 G N -0.202 108.430 108.800 -0.279 0.000 2.225 154 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.254 154 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.254 154 G C 0.014 174.905 174.900 -0.016 0.000 0.988 154 G CA 0.413 45.430 45.100 -0.139 0.000 0.625 154 G HN 0.362 nan 8.290 nan 0.000 0.527 155 Y N 0.143 120.511 120.300 0.115 0.000 2.519 155 Y HA 0.821 5.370 4.550 -0.002 0.000 0.324 155 Y C 0.628 176.587 175.900 0.098 0.000 1.214 155 Y CA -2.770 55.399 58.100 0.115 0.000 1.260 155 Y CB 0.096 38.619 38.460 0.106 0.000 1.311 155 Y HN 0.260 nan 8.280 nan 0.000 0.505 156 H N 1.946 121.182 119.070 0.277 0.000 2.757 156 H HA 0.077 4.632 4.556 -0.002 0.000 0.370 156 H C 1.100 176.399 175.328 -0.048 0.000 1.172 156 H CA 0.094 56.206 56.048 0.108 0.000 1.426 156 H CB 1.095 30.928 29.762 0.119 0.000 1.438 156 H HN 0.774 nan 8.280 nan 0.000 0.612 157 M N 2.902 122.399 119.600 -0.172 0.000 2.195 157 M HA -0.122 4.357 4.480 -0.003 0.000 0.260 157 M C 2.275 178.311 176.300 -0.441 0.000 1.066 157 M CA 1.444 56.688 55.300 -0.093 0.000 1.089 157 M CB -1.459 31.201 32.600 0.099 0.000 1.377 157 M HN 0.789 nan 8.290 nan 0.000 0.411 158 G N -0.914 107.528 108.800 -0.597 0.000 2.470 158 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.220 158 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.220 158 G C 1.551 175.705 174.900 -1.243 0.000 1.121 158 G CA 1.312 45.377 45.100 -1.726 0.000 0.766 158 G HN 0.417 nan 8.290 nan 0.000 0.553 159 T N 0.565 114.635 114.554 -0.806 0.000 2.942 159 T HA -0.084 4.265 4.350 -0.003 0.000 0.265 159 T C 2.805 177.135 174.700 -0.617 0.000 1.062 159 T CA 1.754 63.473 62.100 -0.635 0.000 1.139 159 T CB -0.320 68.093 68.868 -0.759 0.000 0.883 159 T HN 0.552 nan 8.240 nan 0.000 0.468 160 T N 0.585 114.838 114.554 -0.500 0.000 2.962 160 T HA 0.100 4.448 4.350 -0.003 0.000 0.270 160 T C 2.107 176.602 174.700 -0.341 0.000 1.088 160 T CA 1.039 62.953 62.100 -0.309 0.000 1.127 160 T CB -0.331 68.466 68.868 -0.119 0.000 0.883 160 T HN 0.282 nan 8.240 nan 0.000 0.493 161 A N 1.409 123.898 122.820 -0.551 0.000 1.930 161 A HA 0.072 4.390 4.320 -0.003 0.000 0.215 161 A C 2.448 179.841 177.584 -0.319 0.000 1.176 161 A CA 0.851 52.572 52.037 -0.526 0.000 0.632 161 A CB -0.363 18.027 19.000 -1.016 0.000 0.819 161 A HN 0.444 nan 8.150 nan 0.000 0.445 162 E N 0.754 120.767 120.200 -0.312 0.000 2.110 162 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 162 E C 1.586 178.103 176.600 -0.137 0.000 0.988 162 E CA 1.025 57.319 56.400 -0.177 0.000 0.804 162 E CB -0.375 29.230 29.700 -0.157 0.000 0.745 162 E HN 0.531 nan 8.360 nan 0.000 0.458 163 N N 0.579 119.172 118.700 -0.179 0.000 2.104 163 N HA -0.137 4.602 4.740 -0.003 0.000 0.190 163 N C 2.019 177.513 175.510 -0.027 0.000 1.024 163 N CA 0.977 53.960 53.050 -0.112 0.000 0.853 163 N CB -0.444 37.961 38.487 -0.137 0.000 1.008 163 N HN 0.024 nan 8.380 nan 0.000 0.424 164 V N 1.335 121.226 119.914 -0.039 0.000 2.453 164 V HA -0.117 4.001 4.120 -0.003 0.000 0.247 164 V C 2.386 178.543 176.094 0.106 0.000 1.048 164 V CA 1.520 63.851 62.300 0.051 0.000 1.049 164 V CB -0.929 30.837 31.823 -0.096 0.000 0.672 164 V HN 0.279 nan 8.190 nan 0.000 0.457 165 A N 0.135 122.957 122.820 0.002 0.000 1.851 165 A HA -0.272 4.047 4.320 -0.003 0.000 0.216 165 A C 2.304 179.933 177.584 0.075 0.000 1.195 165 A CA 2.223 54.275 52.037 0.025 0.000 0.622 165 A CB -0.520 18.470 19.000 -0.017 0.000 0.831 165 A HN 0.510 nan 8.150 nan 0.000 0.444 166 K N -0.966 119.457 120.400 0.039 0.000 2.009 166 K HA -0.239 4.080 4.320 -0.003 0.000 0.210 166 K C 2.451 179.082 176.600 0.051 0.000 1.049 166 K CA 1.775 58.081 56.287 0.031 0.000 0.929 166 K CB -0.239 32.261 32.500 -0.000 0.000 0.714 166 K HN 0.650 nan 8.250 nan 0.000 0.440 167 Q N -0.606 119.244 119.800 0.082 0.000 2.152 167 Q HA -0.192 4.147 4.340 -0.003 0.000 0.206 167 Q C 0.992 176.976 176.000 -0.026 0.000 0.985 167 Q CA 1.672 57.497 55.803 0.037 0.000 0.863 167 Q CB 0.042 28.839 28.738 0.099 0.000 0.904 167 Q HN 0.403 nan 8.270 nan 0.000 0.422 168 W N 0.466 121.740 121.300 -0.044 0.000 3.220 168 W HA 0.232 4.889 4.660 -0.004 0.000 0.328 168 W C -0.252 176.248 176.519 -0.032 0.000 1.205 168 W CA -0.237 57.085 57.345 -0.039 0.000 1.773 168 W CB 0.507 29.940 29.460 -0.044 0.000 1.086 168 W HN 0.079 nan 8.180 nan 0.000 0.622 169 Q N 0.633 120.519 119.800 0.144 0.000 2.454 169 Q HA -0.207 4.132 4.340 -0.003 0.000 0.341 169 Q C -0.601 175.452 176.000 0.088 0.000 1.437 169 Q CA 0.694 56.546 55.803 0.080 0.000 0.935 169 Q CB -2.270 26.493 28.738 0.042 0.000 1.164 169 Q HN 0.369 nan 8.270 nan 0.000 0.373 170 L N 1.095 122.369 121.223 0.085 0.000 2.272 170 L HA 0.345 4.683 4.340 -0.003 0.000 0.289 170 L C 1.073 177.966 176.870 0.039 0.000 1.032 170 L CA -0.451 54.423 54.840 0.057 0.000 0.810 170 L CB 1.447 43.524 42.059 0.030 0.000 1.205 170 L HN 0.338 nan 8.230 nan 0.000 0.422 171 S N 2.346 118.070 115.700 0.039 0.000 2.614 171 S HA 0.160 4.628 4.470 -0.003 0.000 0.265 171 S C 1.080 175.701 174.600 0.036 0.000 1.303 171 S CA -0.540 57.680 58.200 0.034 0.000 1.000 171 S CB 1.401 64.621 63.200 0.034 0.000 0.935 171 S HN 0.705 nan 8.310 nan 0.000 0.551 172 R N 1.024 121.545 120.500 0.035 0.000 2.117 172 R HA -0.129 4.209 4.340 -0.003 0.000 0.243 172 R C 1.253 177.581 176.300 0.046 0.000 1.143 172 R CA 2.313 58.437 56.100 0.040 0.000 0.968 172 R CB -1.113 29.207 30.300 0.034 0.000 0.863 172 R HN 0.802 nan 8.270 nan 0.000 0.444 173 D N -0.065 120.360 120.400 0.042 0.000 2.097 173 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 173 D C 1.670 178.005 176.300 0.059 0.000 0.984 173 D CA 1.563 55.590 54.000 0.045 0.000 0.826 173 D CB -0.278 40.544 40.800 0.038 0.000 0.973 173 D HN 0.533 nan 8.370 nan 0.000 0.460 174 E N 0.559 120.795 120.200 0.060 0.000 2.077 174 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 174 E C 1.948 178.611 176.600 0.105 0.000 0.989 174 E CA 0.945 57.390 56.400 0.076 0.000 0.800 174 E CB 0.116 29.853 29.700 0.062 0.000 0.746 174 E HN 0.302 nan 8.360 nan 0.000 0.452 175 Q N 0.226 120.075 119.800 0.081 0.000 2.050 175 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 175 Q C 1.872 177.964 176.000 0.153 0.000 0.980 175 Q CA 1.589 57.451 55.803 0.099 0.000 0.840 175 Q CB -0.077 28.699 28.738 0.062 0.000 0.898 175 Q HN 0.299 nan 8.270 nan 0.000 0.424 176 D N 0.471 120.936 120.400 0.109 0.000 2.178 176 D HA -0.085 4.553 4.640 -0.003 0.000 0.202 176 D C 1.731 178.087 176.300 0.093 0.000 0.974 176 D CA 1.153 55.210 54.000 0.095 0.000 0.841 176 D CB -0.169 40.670 40.800 0.064 0.000 0.953 176 D HN 0.276 nan 8.370 nan 0.000 0.478 177 A N 0.213 123.093 122.820 0.099 0.000 1.902 177 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 177 A C 2.088 179.732 177.584 0.100 0.000 1.181 177 A CA 0.896 52.983 52.037 0.083 0.000 0.623 177 A CB -0.994 18.055 19.000 0.082 0.000 0.818 177 A HN 0.268 nan 8.150 nan 0.000 0.443 178 F N 0.900 120.860 119.950 0.016 0.000 2.171 178 F HA -0.058 4.468 4.527 -0.002 0.000 0.300 178 F C 2.489 178.294 175.800 0.009 0.000 1.090 178 F CA 1.126 59.134 58.000 0.013 0.000 1.293 178 F CB -0.276 38.733 39.000 0.015 0.000 1.013 178 F HN 0.256 nan 8.300 nan 0.000 0.486 179 A N -0.181 122.760 122.820 0.202 0.000 1.858 179 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 179 A C 2.278 179.854 177.584 -0.013 0.000 1.190 179 A CA 2.049 54.153 52.037 0.110 0.000 0.617 179 A CB -1.370 17.705 19.000 0.125 0.000 0.827 179 A HN 0.238 nan 8.150 nan 0.000 0.443 180 V N -0.002 119.906 119.914 -0.009 0.000 2.343 180 V HA -0.249 3.870 4.120 -0.003 0.000 0.247 180 V C 3.046 179.092 176.094 -0.079 0.000 1.051 180 V CA 1.933 64.212 62.300 -0.035 0.000 1.036 180 V CB -1.342 30.472 31.823 -0.015 0.000 0.654 180 V HN 0.615 nan 8.190 nan 0.000 0.451 181 A N -0.587 122.163 122.820 -0.117 0.000 1.978 181 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 181 A C 2.557 180.016 177.584 -0.208 0.000 1.170 181 A CA 2.264 54.204 52.037 -0.163 0.000 0.636 181 A CB -0.691 18.191 19.000 -0.197 0.000 0.810 181 A HN 0.500 nan 8.150 nan 0.000 0.448 182 S N -1.116 114.421 115.700 -0.273 0.000 2.371 182 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 182 S C 2.147 176.679 174.600 -0.112 0.000 1.029 182 S CA 1.340 59.396 58.200 -0.239 0.000 0.978 182 S CB -0.351 62.694 63.200 -0.260 0.000 0.833 182 S HN 0.608 nan 8.310 nan 0.000 0.466 183 Q N 1.093 120.840 119.800 -0.090 0.000 2.119 183 Q HA -0.044 4.294 4.340 -0.003 0.000 0.201 183 Q C 1.905 177.865 176.000 -0.066 0.000 0.972 183 Q CA 1.371 57.137 55.803 -0.061 0.000 0.847 183 Q CB -0.678 28.025 28.738 -0.059 0.000 0.903 183 Q HN 0.712 nan 8.270 nan 0.000 0.433 184 N N 0.396 119.049 118.700 -0.078 0.000 2.216 184 N HA -0.093 4.645 4.740 -0.003 0.000 0.183 184 N C 1.739 177.197 175.510 -0.086 0.000 1.017 184 N CA 0.544 53.546 53.050 -0.080 0.000 0.861 184 N CB 0.097 38.541 38.487 -0.072 0.000 0.986 184 N HN 0.159 nan 8.380 nan 0.000 0.428 185 K N 0.941 121.290 120.400 -0.085 0.000 2.025 185 K HA -0.016 4.302 4.320 -0.003 0.000 0.207 185 K C 2.178 178.738 176.600 -0.066 0.000 1.049 185 K CA 1.105 57.343 56.287 -0.082 0.000 0.933 185 K CB -0.079 32.370 32.500 -0.085 0.000 0.714 185 K HN 0.113 nan 8.250 nan 0.000 0.438 186 A N 1.491 124.303 122.820 -0.012 0.000 1.898 186 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 186 A C 2.059 179.655 177.584 0.020 0.000 1.181 186 A CA 1.571 53.663 52.037 0.091 0.000 0.620 186 A CB -0.427 18.673 19.000 0.166 0.000 0.819 186 A HN 0.406 nan 8.150 nan 0.000 0.442 187 E N 0.033 120.194 120.200 -0.065 0.000 2.051 187 E HA -0.153 4.196 4.350 -0.003 0.000 0.192 187 E C 2.149 178.638 176.600 -0.185 0.000 0.991 187 E CA 1.104 57.396 56.400 -0.180 0.000 0.799 187 E CB -0.273 29.273 29.700 -0.256 0.000 0.748 187 E HN 0.517 nan 8.360 nan 0.000 0.449 188 A N 1.276 124.005 122.820 -0.152 0.000 1.908 188 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 188 A C 2.408 179.876 177.584 -0.193 0.000 1.181 188 A CA 2.041 53.989 52.037 -0.149 0.000 0.627 188 A CB -0.825 18.102 19.000 -0.121 0.000 0.818 188 A HN 0.434 nan 8.150 nan 0.000 0.445 189 A N -1.039 121.626 122.820 -0.259 0.000 1.930 189 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 189 A C 2.194 179.450 177.584 -0.546 0.000 1.175 189 A CA 1.774 53.533 52.037 -0.463 0.000 0.627 189 A CB -0.559 18.026 19.000 -0.693 0.000 0.815 189 A HN 0.671 nan 8.150 nan 0.000 0.443 190 Q N -0.169 119.411 119.800 -0.367 0.000 2.020 190 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 190 Q C 2.024 177.964 176.000 -0.100 0.000 0.982 190 Q CA 1.929 57.662 55.803 -0.117 0.000 0.838 190 Q CB -0.157 28.635 28.738 0.090 0.000 0.899 190 Q HN 0.642 nan 8.270 nan 0.000 0.423 191 K N 0.076 120.404 120.400 -0.119 0.000 2.103 191 K HA -0.164 4.155 4.320 -0.003 0.000 0.207 191 K C 1.493 178.044 176.600 -0.082 0.000 1.048 191 K CA 1.432 57.667 56.287 -0.085 0.000 0.930 191 K CB 0.029 32.471 32.500 -0.097 0.000 0.716 191 K HN 0.268 nan 8.250 nan 0.000 0.444 192 D N -0.978 119.350 120.400 -0.121 0.000 2.347 192 D HA 0.002 4.640 4.640 -0.003 0.000 0.215 192 D C 0.926 177.165 176.300 -0.101 0.000 0.976 192 D CA 0.917 54.852 54.000 -0.108 0.000 0.884 192 D CB 0.497 41.220 40.800 -0.128 0.000 0.915 192 D HN 0.419 nan 8.370 nan 0.000 0.526 193 G N 1.100 109.831 108.800 -0.115 0.000 2.132 193 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.228 193 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.228 193 G C 1.109 175.948 174.900 -0.103 0.000 1.000 193 G CA 0.062 45.117 45.100 -0.076 0.000 0.693 193 G HN 0.310 nan 8.290 nan 0.000 0.515 194 R N -1.064 119.302 120.500 -0.224 0.000 2.280 194 R HA 0.157 4.496 4.340 -0.003 0.000 0.207 194 R C 1.494 177.707 176.300 -0.146 0.000 1.043 194 R CA 0.864 56.827 56.100 -0.227 0.000 1.006 194 R CB -0.173 29.930 30.300 -0.328 0.000 0.885 194 R HN 0.412 nan 8.270 nan 0.000 0.467 195 F N 0.627 120.552 119.950 -0.042 0.000 2.754 195 F HA 0.117 4.642 4.527 -0.002 0.000 0.297 195 F C 2.124 177.862 175.800 -0.104 0.000 1.122 195 F CA -0.022 57.939 58.000 -0.066 0.000 1.400 195 F CB -0.235 38.743 39.000 -0.037 0.000 1.117 195 F HN -0.125 nan 8.300 nan 0.000 0.587 196 K N 0.721 121.167 120.400 0.075 0.000 2.032 196 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 196 K C 1.485 178.039 176.600 -0.077 0.000 1.048 196 K CA 1.999 58.292 56.287 0.009 0.000 0.927 196 K CB -0.102 32.402 32.500 0.006 0.000 0.712 196 K HN 0.022 nan 8.250 nan 0.000 0.441 197 D N 0.869 121.196 120.400 -0.121 0.000 2.092 197 D HA -0.212 4.427 4.640 -0.003 0.000 0.193 197 D C 1.912 177.793 176.300 -0.698 0.000 0.994 197 D CA 1.841 55.691 54.000 -0.249 0.000 0.828 197 D CB -0.274 40.474 40.800 -0.086 0.000 0.963 197 D HN 0.583 nan 8.370 nan 0.000 0.450 198 E N 0.538 120.187 120.200 -0.918 0.000 2.150 198 E HA -0.107 4.242 4.350 -0.003 0.000 0.193 198 E C 0.831 177.197 176.600 -0.390 0.000 0.985 198 E CA 0.402 56.195 56.400 -1.011 0.000 0.814 198 E CB -0.138 29.204 29.700 -0.596 0.000 0.752 198 E HN 0.254 nan 8.360 nan 0.000 0.466 199 I N 2.570 123.016 120.570 -0.208 0.000 2.496 199 I HA 0.044 4.212 4.170 -0.003 0.000 0.285 199 I C -0.172 175.916 176.117 -0.048 0.000 1.080 199 I CA -0.499 60.750 61.300 -0.084 0.000 1.404 199 I CB 1.587 39.576 38.000 -0.019 0.000 1.403 199 I HN -0.022 nan 8.210 nan 0.000 0.539 200 V N 9.307 129.216 119.914 -0.008 0.000 2.394 200 V HA 0.447 4.565 4.120 -0.003 0.000 0.282 200 V C -2.162 173.974 176.094 0.070 0.000 1.031 200 V CA -2.041 60.273 62.300 0.024 0.000 0.881 200 V CB 1.610 33.451 31.823 0.030 0.000 0.982 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 P HA 0.151 nan 4.420 nan 0.000 0.268 201 P C -1.357 176.035 177.300 0.155 0.000 1.208 201 P CA 0.258 63.418 63.100 0.101 0.000 0.777 201 P CB 0.215 31.947 31.700 0.052 0.000 0.875 202 F N 2.401 122.383 119.950 0.054 0.000 2.507 202 F HA 0.511 5.036 4.527 -0.002 0.000 0.325 202 F C -0.517 175.318 175.800 0.059 0.000 1.116 202 F CA -0.882 57.136 58.000 0.030 0.000 0.930 202 F CB 0.905 39.903 39.000 -0.003 0.000 1.146 202 F HN 0.101 nan 8.300 nan 0.000 0.447 203 I N 7.003 127.130 120.570 -0.737 0.000 2.306 203 I HA 0.231 4.399 4.170 -0.003 0.000 0.288 203 I C -0.767 175.060 176.117 -0.482 0.000 1.036 203 I CA -0.873 60.163 61.300 -0.439 0.000 1.221 203 I CB 1.176 38.972 38.000 -0.341 0.000 1.385 203 I HN 0.212 nan 8.210 nan 0.000 0.472 204 V N 7.529 127.421 119.914 -0.037 0.000 2.387 204 V HA 0.114 4.232 4.120 -0.003 0.000 0.260 204 V C 0.670 176.776 176.094 0.021 0.000 1.054 204 V CA -0.679 61.691 62.300 0.117 0.000 0.967 204 V CB 0.129 32.109 31.823 0.261 0.000 1.036 204 V HN 0.548 nan 8.190 nan 0.000 0.481 205 K N 3.597 123.989 120.400 -0.013 0.000 2.436 205 K HA 0.439 4.757 4.320 -0.003 0.000 0.275 205 K C 0.446 177.052 176.600 0.010 0.000 0.999 205 K CA 0.201 56.477 56.287 -0.019 0.000 0.980 205 K CB 1.206 33.691 32.500 -0.026 0.000 0.919 205 K HN 0.894 nan 8.250 nan 0.000 0.484 206 G N 2.396 111.198 108.800 0.003 0.000 2.711 206 G HA2 0.168 4.126 3.960 -0.003 0.000 0.288 206 G HA3 0.168 4.126 3.960 -0.003 0.000 0.288 206 G C 0.781 175.683 174.900 0.003 0.000 1.451 206 G CA -0.742 44.364 45.100 0.009 0.000 1.186 206 G HN 0.427 nan 8.290 nan 0.000 0.560 207 R N 2.224 122.726 120.500 0.004 0.000 2.134 207 R HA -0.147 4.192 4.340 -0.003 0.000 0.248 207 R C 0.508 176.808 176.300 0.001 0.000 1.143 207 R CA 1.032 57.133 56.100 0.002 0.000 0.957 207 R CB -0.393 29.909 30.300 0.003 0.000 0.867 207 R HN 0.418 nan 8.270 nan 0.000 0.441 208 K N 1.579 121.980 120.400 0.002 0.000 3.165 208 K HA 0.266 4.585 4.320 -0.003 0.000 0.259 208 K C -0.157 176.444 176.600 0.001 0.000 1.282 208 K CA 0.470 56.757 56.287 0.001 0.000 1.259 208 K CB 0.366 32.867 32.500 0.001 0.000 1.546 208 K HN 0.542 nan 8.250 nan 0.000 0.384 209 G N 1.618 110.417 108.800 -0.000 0.000 2.674 209 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.686 209 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.686 209 G C -1.448 173.451 174.900 -0.001 0.000 1.195 209 G CA -1.114 43.985 45.100 -0.001 0.000 0.776 209 G HN 0.262 nan 8.290 nan 0.000 0.654 210 D N 0.266 120.663 120.400 -0.006 0.000 2.210 210 D HA 0.625 5.264 4.640 -0.003 0.000 0.249 210 D C 0.650 176.950 176.300 -0.001 0.000 1.078 210 D CA 0.127 54.121 54.000 -0.010 0.000 0.875 210 D CB 1.393 42.176 40.800 -0.028 0.000 1.175 210 D HN 0.508 nan 8.370 nan 0.000 0.440 211 I N 1.372 121.950 120.570 0.013 0.000 2.433 211 I HA 0.197 4.366 4.170 -0.003 0.000 0.292 211 I C 0.108 176.251 176.117 0.044 0.000 1.001 211 I CA -0.543 60.775 61.300 0.030 0.000 1.119 211 I CB 1.893 39.919 38.000 0.044 0.000 1.289 211 I HN 0.050 nan 8.210 nan 0.000 0.438 212 T N 5.764 120.341 114.554 0.038 0.000 2.744 212 T HA 0.382 4.731 4.350 -0.003 0.000 0.291 212 T C -0.174 174.582 174.700 0.094 0.000 0.957 212 T CA -0.387 61.744 62.100 0.052 0.000 1.002 212 T CB 1.145 70.027 68.868 0.023 0.000 0.919 212 T HN 0.189 nan 8.240 nan 0.000 0.468 213 V N 4.766 124.785 119.914 0.175 0.000 2.334 213 V HA 0.370 4.488 4.120 -0.003 0.000 0.281 213 V C 0.156 176.361 176.094 0.185 0.000 1.016 213 V CA -0.729 61.682 62.300 0.185 0.000 0.832 213 V CB 1.211 33.211 31.823 0.296 0.000 0.999 213 V HN 1.012 nan 8.190 nan 0.000 0.439 214 D N 2.656 123.123 120.400 0.111 0.000 2.562 214 D HA 0.377 5.015 4.640 -0.003 0.000 0.246 214 D C 0.064 176.411 176.300 0.078 0.000 1.347 214 D CA 0.113 54.171 54.000 0.097 0.000 0.800 214 D CB 0.895 41.739 40.800 0.074 0.000 1.111 214 D HN 0.547 nan 8.370 nan 0.000 0.508 215 A N 0.160 123.021 122.820 0.068 0.000 2.371 215 A HA 0.500 4.819 4.320 -0.003 0.000 0.311 215 A C -0.747 176.864 177.584 0.044 0.000 1.068 215 A CA -0.767 51.313 52.037 0.071 0.000 0.744 215 A CB 1.153 20.200 19.000 0.078 0.000 1.239 215 A HN 0.004 nan 8.150 nan 0.000 0.435 216 D N 2.154 122.580 120.400 0.043 0.000 2.412 216 D HA 0.062 4.701 4.640 -0.003 0.000 0.257 216 D C 1.070 177.405 176.300 0.059 0.000 1.217 216 D CA 0.551 54.559 54.000 0.014 0.000 0.897 216 D CB 0.997 41.765 40.800 -0.054 0.000 1.132 216 D HN 0.781 nan 8.370 nan 0.000 0.493 217 E N 2.032 122.252 120.200 0.034 0.000 2.400 217 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 217 E C 1.333 178.001 176.600 0.113 0.000 1.012 217 E CA -0.015 56.410 56.400 0.041 0.000 0.875 217 E CB -0.134 29.547 29.700 -0.032 0.000 0.859 217 E HN 0.395 nan 8.360 nan 0.000 0.498 218 Y N 2.164 122.460 120.300 -0.006 0.000 2.293 218 Y HA 0.053 4.602 4.550 -0.002 0.000 0.291 218 Y C 0.689 176.617 175.900 0.046 0.000 1.137 218 Y CA -0.052 58.057 58.100 0.016 0.000 1.202 218 Y CB 0.002 38.472 38.460 0.017 0.000 0.990 218 Y HN -0.068 nan 8.280 nan 0.000 0.537 219 I N 2.894 123.510 120.570 0.077 0.000 2.828 219 I HA -0.153 4.016 4.170 -0.003 0.000 0.292 219 I C 0.390 176.552 176.117 0.076 0.000 1.206 219 I CA 0.737 62.064 61.300 0.046 0.000 1.420 219 I CB 0.097 38.178 38.000 0.135 0.000 1.368 219 I HN 0.048 nan 8.210 nan 0.000 0.556 220 R N 5.409 125.901 120.500 -0.013 0.000 2.340 220 R HA 0.272 4.610 4.340 -0.003 0.000 0.300 220 R C -0.666 175.744 176.300 0.183 0.000 1.069 220 R CA -0.736 55.392 56.100 0.046 0.000 0.984 220 R CB 0.498 30.761 30.300 -0.061 0.000 1.003 220 R HN 0.443 nan 8.270 nan 0.000 0.459 221 H N 0.527 119.570 119.070 -0.045 0.000 2.527 221 H HA 0.196 4.750 4.556 -0.003 0.000 0.321 221 H C 1.094 176.403 175.328 -0.031 0.000 1.087 221 H CA -0.128 55.902 56.048 -0.031 0.000 1.337 221 H CB 1.492 31.241 29.762 -0.022 0.000 1.440 221 H HN 0.917 nan 8.280 nan 0.000 0.490 222 G N 2.037 110.866 108.800 0.049 0.000 2.323 222 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.292 222 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.292 222 G C 0.458 175.363 174.900 0.008 0.000 1.040 222 G CA 0.122 45.233 45.100 0.018 0.000 0.942 222 G HN 0.928 nan 8.290 nan 0.000 0.506 223 A N 0.149 122.967 122.820 -0.003 0.000 2.540 223 A HA 0.636 4.955 4.320 -0.003 0.000 0.239 223 A C 1.070 178.647 177.584 -0.011 0.000 1.061 223 A CA 1.250 53.281 52.037 -0.011 0.000 0.758 223 A CB 0.269 19.254 19.000 -0.025 0.000 0.991 223 A HN 1.986 nan 8.150 nan 0.000 0.502 224 T N 0.661 115.211 114.554 -0.007 0.000 2.925 224 T HA 0.451 4.799 4.350 -0.003 0.000 0.285 224 T C 0.996 175.695 174.700 -0.001 0.000 1.021 224 T CA -0.303 61.794 62.100 -0.004 0.000 1.042 224 T CB 1.089 69.956 68.868 -0.002 0.000 1.037 224 T HN 0.741 nan 8.240 nan 0.000 0.481 225 L N 0.913 122.137 121.223 0.002 0.000 2.083 225 L HA -0.010 4.329 4.340 -0.003 0.000 0.209 225 L C 2.218 179.093 176.870 0.010 0.000 1.083 225 L CA 2.303 57.148 54.840 0.008 0.000 0.752 225 L CB -0.523 41.541 42.059 0.009 0.000 0.899 225 L HN 0.953 nan 8.230 nan 0.000 0.433 226 D N -0.630 119.774 120.400 0.006 0.000 2.178 226 D HA -0.225 4.413 4.640 -0.003 0.000 0.201 226 D C 2.312 178.615 176.300 0.006 0.000 0.980 226 D CA 1.362 55.365 54.000 0.006 0.000 0.842 226 D CB 0.009 40.811 40.800 0.004 0.000 0.948 226 D HN 0.558 nan 8.370 nan 0.000 0.472 227 S N -0.711 114.991 115.700 0.004 0.000 2.382 227 S HA -0.173 4.296 4.470 -0.003 0.000 0.228 227 S C 1.999 176.603 174.600 0.006 0.000 1.027 227 S CA 0.906 59.107 58.200 0.002 0.000 0.991 227 S CB -0.363 62.836 63.200 -0.002 0.000 0.823 227 S HN 0.146 nan 8.310 nan 0.000 0.469 228 M N 2.063 121.670 119.600 0.011 0.000 2.077 228 M HA 0.190 4.669 4.480 -0.003 0.000 0.261 228 M C 2.775 179.088 176.300 0.021 0.000 1.070 228 M CA 1.638 56.951 55.300 0.021 0.000 1.125 228 M CB -2.015 30.602 32.600 0.029 0.000 1.339 228 M HN 0.542 nan 8.290 nan 0.000 0.409 229 A N -0.123 122.708 122.820 0.019 0.000 2.024 229 A HA -0.183 4.136 4.320 -0.003 0.000 0.220 229 A C 2.325 179.916 177.584 0.013 0.000 1.164 229 A CA 1.589 53.637 52.037 0.018 0.000 0.643 229 A CB -0.668 18.342 19.000 0.016 0.000 0.806 229 A HN 0.442 nan 8.150 nan 0.000 0.451 230 K N -0.460 119.946 120.400 0.009 0.000 2.148 230 K HA 0.009 4.328 4.320 -0.003 0.000 0.204 230 K C 0.292 176.894 176.600 0.003 0.000 1.050 230 K CA 0.198 56.488 56.287 0.005 0.000 0.942 230 K CB -0.344 32.158 32.500 0.003 0.000 0.724 230 K HN 0.528 nan 8.250 nan 0.000 0.446 231 L N 1.889 123.115 121.223 0.005 0.000 2.483 231 L HA 0.040 4.378 4.340 -0.003 0.000 0.275 231 L C 0.533 177.399 176.870 -0.007 0.000 1.220 231 L CA -0.022 54.817 54.840 -0.001 0.000 0.833 231 L CB 0.136 42.198 42.059 0.004 0.000 1.102 231 L HN 0.008 nan 8.230 nan 0.000 0.490 232 R N 1.796 122.283 120.500 -0.021 0.000 2.410 232 R HA 0.305 4.644 4.340 -0.003 0.000 0.288 232 R C -2.247 174.023 176.300 -0.050 0.000 1.051 232 R CA -1.485 54.596 56.100 -0.031 0.000 1.021 232 R CB 0.590 30.866 30.300 -0.040 0.000 1.032 232 R HN 0.327 nan 8.270 nan 0.000 0.481 233 P HA -0.055 nan 4.420 nan 0.000 0.266 233 P C -0.600 176.605 177.300 -0.158 0.000 1.193 233 P CA 0.356 63.423 63.100 -0.055 0.000 0.770 233 P CB 0.899 32.589 31.700 -0.017 0.000 0.836 234 A N 1.166 123.787 122.820 -0.332 0.000 2.288 234 A HA 0.213 4.532 4.320 -0.003 0.000 0.216 234 A C 0.830 177.901 177.584 -0.856 0.000 1.199 234 A CA 0.498 52.120 52.037 -0.692 0.000 0.891 234 A CB -0.512 17.869 19.000 -1.031 0.000 0.923 234 A HN 0.497 nan 8.150 nan 0.000 0.500 235 F N -0.926 118.989 119.950 -0.058 0.000 2.699 235 F HA 0.303 4.829 4.527 -0.002 0.000 0.295 235 F C 0.130 175.896 175.800 -0.057 0.000 1.052 235 F CA -0.470 57.488 58.000 -0.070 0.000 1.239 235 F CB 0.533 39.471 39.000 -0.105 0.000 1.018 235 F HN 0.072 nan 8.300 nan 0.000 0.627 236 D N -0.109 120.350 120.400 0.099 0.000 2.629 236 D HA 0.280 4.918 4.640 -0.003 0.000 0.250 236 D C 0.721 177.028 176.300 0.012 0.000 1.126 236 D CA -0.299 53.725 54.000 0.041 0.000 0.852 236 D CB 1.653 42.468 40.800 0.025 0.000 1.335 236 D HN -0.332 nan 8.370 nan 0.000 0.518 237 K N 1.575 121.977 120.400 0.004 0.000 2.286 237 K HA -0.131 4.188 4.320 -0.003 0.000 0.203 237 K C 0.778 177.377 176.600 -0.002 0.000 1.045 237 K CA 1.109 57.393 56.287 -0.005 0.000 0.935 237 K CB -0.051 32.447 32.500 -0.002 0.000 0.737 237 K HN 0.696 nan 8.250 nan 0.000 0.460 238 E N -1.561 118.641 120.200 0.004 0.000 2.736 238 E HA 0.263 4.611 4.350 -0.003 0.000 0.208 238 E C 0.680 177.285 176.600 0.007 0.000 0.996 238 E CA -0.370 56.033 56.400 0.005 0.000 1.104 238 E CB 0.399 30.102 29.700 0.005 0.000 1.111 238 E HN 0.074 nan 8.360 nan 0.000 0.455 239 G N 0.160 108.966 108.800 0.011 0.000 2.773 239 G HA2 0.295 4.254 3.960 -0.003 0.000 0.186 239 G HA3 0.295 4.254 3.960 -0.003 0.000 0.186 239 G C 0.458 175.372 174.900 0.023 0.000 1.411 239 G CA 0.224 45.334 45.100 0.017 0.000 1.054 239 G HN 0.097 nan 8.290 nan 0.000 0.579 240 T N -1.265 113.311 114.554 0.037 0.000 3.168 240 T HA 0.160 4.509 4.350 -0.003 0.000 0.261 240 T C 0.493 175.236 174.700 0.072 0.000 0.931 240 T CA -0.127 61.999 62.100 0.043 0.000 0.949 240 T CB 0.344 69.231 68.868 0.033 0.000 1.229 240 T HN 0.182 nan 8.240 nan 0.000 0.504 241 V N 4.467 124.446 119.914 0.108 0.000 2.572 241 V HA 0.468 4.586 4.120 -0.003 0.000 0.291 241 V C 0.722 176.940 176.094 0.206 0.000 1.039 241 V CA -0.023 62.393 62.300 0.192 0.000 1.055 241 V CB 0.652 32.612 31.823 0.227 0.000 0.969 241 V HN 0.637 nan 8.190 nan 0.000 0.482 242 T N 1.673 116.338 114.554 0.186 0.000 2.888 242 T HA 0.680 5.029 4.350 -0.003 0.000 0.288 242 T C 1.072 175.853 174.700 0.135 0.000 1.063 242 T CA -0.106 62.049 62.100 0.090 0.000 1.010 242 T CB 1.949 70.849 68.868 0.054 0.000 1.214 242 T HN 0.625 nan 8.240 nan 0.000 0.533 243 A N 0.358 123.207 122.820 0.049 0.000 1.978 243 A HA 0.165 4.484 4.320 -0.003 0.000 0.220 243 A C 2.290 179.940 177.584 0.110 0.000 1.170 243 A CA 2.032 54.118 52.037 0.082 0.000 0.636 243 A CB -1.622 17.398 19.000 0.033 0.000 0.810 243 A HN 1.149 nan 8.150 nan 0.000 0.448 244 G N 0.551 109.401 108.800 0.083 0.000 2.403 244 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.216 244 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.216 244 G C 1.042 176.000 174.900 0.096 0.000 1.154 244 G CA 1.056 46.199 45.100 0.071 0.000 0.784 244 G HN 0.783 nan 8.290 nan 0.000 0.538 245 N N 0.166 118.944 118.700 0.131 0.000 2.270 245 N HA 0.468 5.206 4.740 -0.003 0.000 0.198 245 N C 0.372 175.992 175.510 0.184 0.000 1.117 245 N CA 0.288 53.433 53.050 0.158 0.000 0.845 245 N CB 0.464 39.046 38.487 0.157 0.000 0.980 245 N HN 0.313 nan 8.380 nan 0.000 0.486 246 A N -0.674 122.253 122.820 0.179 0.000 2.299 246 A HA 0.702 5.020 4.320 -0.003 0.000 0.332 246 A C 0.168 177.735 177.584 -0.028 0.000 1.131 246 A CA -0.682 51.402 52.037 0.080 0.000 0.844 246 A CB 1.072 20.261 19.000 0.315 0.000 1.251 246 A HN 0.182 nan 8.150 nan 0.000 0.486 247 S N -0.962 114.590 115.700 -0.247 0.000 2.634 247 S HA 0.562 5.030 4.470 -0.003 0.000 0.261 247 S C 0.715 175.335 174.600 0.032 0.000 1.271 247 S CA 0.209 58.370 58.200 -0.064 0.000 0.985 247 S CB 0.548 63.668 63.200 -0.134 0.000 0.968 247 S HN 1.278 nan 8.310 nan 0.000 0.568 248 G N 0.062 108.872 108.800 0.017 0.000 2.642 248 G HA2 0.606 4.565 3.960 -0.003 0.000 0.291 248 G HA3 0.606 4.565 3.960 -0.003 0.000 0.291 248 G C -1.369 173.387 174.900 -0.241 0.000 1.345 248 G CA -0.859 44.136 45.100 -0.175 0.000 1.043 248 G HN 0.695 nan 8.290 nan 0.000 0.528 249 L N 0.681 121.702 121.223 -0.336 0.000 2.296 249 L HA 0.506 4.845 4.340 -0.003 0.000 0.286 249 L C -0.593 176.131 176.870 -0.242 0.000 1.023 249 L CA -0.682 53.940 54.840 -0.364 0.000 0.812 249 L CB 1.453 43.068 42.059 -0.740 0.000 1.223 249 L HN 0.463 nan 8.230 nan 0.000 0.421 250 N N 0.900 119.505 118.700 -0.157 0.000 2.853 250 N HA 0.534 5.273 4.740 -0.003 0.000 0.258 250 N C -1.824 173.686 175.510 -0.000 0.000 1.444 250 N CA -0.952 52.052 53.050 -0.077 0.000 0.837 250 N CB 1.633 40.027 38.487 -0.156 0.000 1.489 250 N HN 0.395 nan 8.380 nan 0.000 0.529 251 D N -0.690 119.743 120.400 0.054 0.000 2.457 251 D HA 0.779 5.417 4.640 -0.003 0.000 0.240 251 D C -0.136 176.233 176.300 0.115 0.000 1.041 251 D CA -0.333 53.723 54.000 0.094 0.000 0.861 251 D CB 1.942 42.860 40.800 0.197 0.000 1.394 251 D HN 0.660 nan 8.370 nan 0.000 0.473 252 G N -0.926 107.875 108.800 0.001 0.000 2.328 252 G HA2 0.628 4.586 3.960 -0.003 0.000 0.295 252 G HA3 0.628 4.586 3.960 -0.003 0.000 0.295 252 G C -1.982 172.845 174.900 -0.122 0.000 1.413 252 G CA -0.196 44.876 45.100 -0.048 0.000 0.817 252 G HN 0.639 nan 8.290 nan 0.000 0.546 253 A N -1.228 121.511 122.820 -0.134 0.000 2.594 253 A HA 1.168 5.487 4.320 -0.003 0.000 0.291 253 A C -0.356 177.181 177.584 -0.080 0.000 1.105 253 A CA 0.215 52.182 52.037 -0.118 0.000 0.694 253 A CB 1.529 20.436 19.000 -0.156 0.000 1.291 253 A HN 2.671 nan 8.150 nan 0.000 0.410 254 A N -0.660 122.123 122.820 -0.062 0.000 2.594 254 A HA 1.003 5.321 4.320 -0.003 0.000 0.296 254 A C -0.606 176.959 177.584 -0.032 0.000 1.061 254 A CA 0.181 52.197 52.037 -0.035 0.000 0.689 254 A CB 0.821 19.807 19.000 -0.024 0.000 1.280 254 A HN 2.727 nan 8.150 nan 0.000 0.406 255 A N -0.212 122.603 122.820 -0.008 0.000 2.599 255 A HA 1.049 5.367 4.320 -0.003 0.000 0.290 255 A C -0.552 177.040 177.584 0.014 0.000 1.101 255 A CA 0.000 52.029 52.037 -0.014 0.000 0.674 255 A CB 0.920 19.904 19.000 -0.028 0.000 1.277 255 A HN 2.665 nan 8.150 nan 0.000 0.419 256 A N -0.222 122.594 122.820 -0.006 0.000 2.454 256 A HA 0.760 5.078 4.320 -0.003 0.000 0.302 256 A C -1.446 176.130 177.584 -0.012 0.000 1.079 256 A CA -0.479 51.560 52.037 0.003 0.000 0.731 256 A CB 1.386 20.381 19.000 -0.008 0.000 1.299 256 A HN 1.945 nan 8.150 nan 0.000 0.413 257 L N 2.599 123.820 121.223 -0.004 0.000 2.287 257 L HA 0.632 4.970 4.340 -0.003 0.000 0.287 257 L C -1.281 175.582 176.870 -0.012 0.000 1.022 257 L CA -0.386 54.449 54.840 -0.009 0.000 0.814 257 L CB 0.938 42.998 42.059 0.002 0.000 1.217 257 L HN 0.517 nan 8.230 nan 0.000 0.420 258 L N 6.474 127.687 121.223 -0.016 0.000 2.331 258 L HA 0.710 5.049 4.340 -0.003 0.000 0.275 258 L C 0.005 176.871 176.870 -0.006 0.000 1.022 258 L CA -0.387 54.444 54.840 -0.014 0.000 0.812 258 L CB 1.362 43.407 42.059 -0.022 0.000 1.257 258 L HN 0.928 nan 8.230 nan 0.000 0.435 259 M N 0.040 119.639 119.600 -0.002 0.000 2.790 259 M HA 0.444 4.922 4.480 -0.003 0.000 0.272 259 M C -0.530 175.774 176.300 0.006 0.000 1.168 259 M CA -0.711 54.592 55.300 0.003 0.000 0.829 259 M CB 2.076 34.678 32.600 0.004 0.000 1.675 259 M HN 0.455 nan 8.290 nan 0.000 0.505 260 S N -0.052 115.653 115.700 0.009 0.000 2.568 260 S HA 0.084 4.553 4.470 -0.003 0.000 0.282 260 S C 0.724 175.330 174.600 0.011 0.000 1.338 260 S CA 0.520 58.727 58.200 0.012 0.000 1.045 260 S CB 1.144 64.352 63.200 0.013 0.000 0.873 260 S HN 0.987 nan 8.310 nan 0.000 0.516 261 E N 2.491 122.699 120.200 0.013 0.000 2.147 261 E HA -0.254 4.094 4.350 -0.003 0.000 0.199 261 E C 2.057 178.664 176.600 0.012 0.000 1.005 261 E CA 1.508 57.916 56.400 0.013 0.000 0.810 261 E CB -0.577 29.134 29.700 0.017 0.000 0.736 261 E HN 0.906 nan 8.360 nan 0.000 0.460 262 A N 0.561 123.388 122.820 0.012 0.000 1.969 262 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 262 A C 1.981 179.571 177.584 0.010 0.000 1.169 262 A CA 1.608 53.652 52.037 0.011 0.000 0.635 262 A CB -0.458 18.549 19.000 0.012 0.000 0.810 262 A HN 0.365 nan 8.150 nan 0.000 0.445 263 E N 0.325 120.531 120.200 0.009 0.000 2.047 263 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 263 E C 2.019 178.623 176.600 0.007 0.000 0.987 263 E CA 1.499 57.904 56.400 0.008 0.000 0.799 263 E CB -0.411 29.294 29.700 0.008 0.000 0.752 263 E HN 0.449 nan 8.360 nan 0.000 0.449 264 A N 0.152 122.976 122.820 0.006 0.000 1.908 264 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 264 A C 2.454 180.042 177.584 0.005 0.000 1.181 264 A CA 2.039 54.079 52.037 0.005 0.000 0.627 264 A CB -1.194 17.808 19.000 0.003 0.000 0.818 264 A HN 0.350 nan 8.150 nan 0.000 0.445 265 S N -0.770 114.934 115.700 0.006 0.000 2.359 265 S HA -0.222 4.247 4.470 -0.003 0.000 0.224 265 S C 2.185 176.789 174.600 0.006 0.000 1.035 265 S CA 1.639 59.843 58.200 0.006 0.000 1.018 265 S CB -0.352 62.853 63.200 0.008 0.000 0.876 265 S HN 0.613 nan 8.310 nan 0.000 0.448 266 R N 0.308 120.813 120.500 0.007 0.000 2.103 266 R HA -0.027 4.312 4.340 -0.003 0.000 0.242 266 R C 2.308 178.611 176.300 0.006 0.000 1.142 266 R CA 1.712 57.816 56.100 0.007 0.000 0.960 266 R CB -0.236 30.069 30.300 0.007 0.000 0.858 266 R HN 0.416 nan 8.270 nan 0.000 0.439 267 R N -0.476 120.028 120.500 0.006 0.000 2.313 267 R HA 0.100 4.439 4.340 -0.003 0.000 0.199 267 R C 0.920 177.224 176.300 0.006 0.000 0.958 267 R CA 0.512 56.615 56.100 0.006 0.000 1.047 267 R CB 0.433 30.737 30.300 0.006 0.000 0.955 267 R HN 0.364 nan 8.270 nan 0.000 0.481 268 G N 1.927 110.731 108.800 0.006 0.000 2.198 268 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.260 268 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.260 268 G C 0.097 175.000 174.900 0.005 0.000 1.025 268 G CA -0.007 45.096 45.100 0.005 0.000 0.769 268 G HN 0.286 nan 8.290 nan 0.000 0.507 269 I N 0.200 120.772 120.570 0.004 0.000 2.371 269 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 269 I C 0.636 176.752 176.117 -0.002 0.000 1.028 269 I CA -0.608 60.693 61.300 0.002 0.000 1.345 269 I CB 1.480 39.481 38.000 0.002 0.000 1.407 269 I HN 0.122 nan 8.210 nan 0.000 0.501 270 Q N 9.396 129.193 119.800 -0.004 0.000 2.406 270 Q HA 0.370 4.708 4.340 -0.003 0.000 0.242 270 Q C -2.452 173.536 176.000 -0.021 0.000 1.036 270 Q CA -1.759 54.038 55.803 -0.010 0.000 0.904 270 Q CB 0.669 29.402 28.738 -0.009 0.000 1.244 270 Q HN 0.254 nan 8.270 nan 0.000 0.478 271 P HA -0.003 nan 4.420 nan 0.000 0.272 271 P C 0.016 177.280 177.300 -0.060 0.000 1.240 271 P CA -0.475 62.605 63.100 -0.033 0.000 0.791 271 P CB 0.719 32.407 31.700 -0.019 0.000 0.978 272 L N -0.039 121.129 121.223 -0.091 0.000 2.291 272 L HA 0.260 4.599 4.340 -0.003 0.000 0.214 272 L C 1.216 178.034 176.870 -0.088 0.000 1.120 272 L CA 1.490 56.243 54.840 -0.144 0.000 0.799 272 L CB -1.201 40.717 42.059 -0.235 0.000 0.925 272 L HN 0.704 nan 8.230 nan 0.000 0.446 273 G N -1.527 107.246 108.800 -0.045 0.000 2.338 273 G HA2 0.296 4.255 3.960 -0.003 0.000 0.295 273 G HA3 0.296 4.255 3.960 -0.003 0.000 0.295 273 G C -1.399 173.510 174.900 0.015 0.000 1.461 273 G CA -0.948 44.148 45.100 -0.006 0.000 0.817 273 G HN -0.066 nan 8.290 nan 0.000 0.556 274 R N 0.274 120.800 120.500 0.043 0.000 2.312 274 R HA 0.604 4.942 4.340 -0.003 0.000 0.311 274 R C -0.203 176.135 176.300 0.062 0.000 1.004 274 R CA -0.773 55.357 56.100 0.051 0.000 0.902 274 R CB 0.695 31.034 30.300 0.064 0.000 1.073 274 R HN 0.396 nan 8.270 nan 0.000 0.457 275 I N 5.803 126.400 120.570 0.046 0.000 2.347 275 I HA -0.021 4.147 4.170 -0.003 0.000 0.294 275 I C 1.131 177.270 176.117 0.037 0.000 1.090 275 I CA -0.068 61.260 61.300 0.048 0.000 1.314 275 I CB 1.519 39.544 38.000 0.042 0.000 1.423 275 I HN 0.583 nan 8.210 nan 0.000 0.503 276 V N 5.588 125.502 119.914 0.001 0.000 2.725 276 V HA 0.052 4.170 4.120 -0.003 0.000 0.247 276 V C 0.800 176.820 176.094 -0.123 0.000 1.058 276 V CA 1.559 63.809 62.300 -0.084 0.000 1.080 276 V CB 0.305 32.007 31.823 -0.202 0.000 0.713 276 V HN 0.908 nan 8.190 nan 0.000 0.465 277 S N -1.004 114.647 115.700 -0.083 0.000 2.643 277 S HA 0.491 4.960 4.470 -0.003 0.000 0.266 277 S C -1.500 173.174 174.600 0.123 0.000 1.130 277 S CA -0.356 57.825 58.200 -0.032 0.000 0.817 277 S CB 1.119 64.201 63.200 -0.197 0.000 1.107 277 S HN 0.925 nan 8.310 nan 0.000 0.471 278 W N 0.046 121.307 121.300 -0.065 0.000 3.074 278 W HA 0.844 5.500 4.660 -0.006 0.000 0.332 278 W C -1.723 174.784 176.519 -0.021 0.000 1.253 278 W CA -0.824 56.503 57.345 -0.030 0.000 1.180 278 W CB 0.968 30.421 29.460 -0.013 0.000 1.445 278 W HN 1.516 nan 8.180 nan 0.000 0.573 279 A N 1.187 123.944 122.820 -0.105 0.000 2.594 279 A HA 0.695 5.013 4.320 -0.003 0.000 0.295 279 A C -1.568 176.027 177.584 0.018 0.000 1.071 279 A CA -0.468 51.342 52.037 -0.380 0.000 0.685 279 A CB 1.811 20.671 19.000 -0.233 0.000 1.285 279 A HN 0.752 nan 8.150 nan 0.000 0.405 280 T N 0.256 114.793 114.554 -0.028 0.000 2.893 280 T HA 0.688 5.036 4.350 -0.003 0.000 0.293 280 T C -1.618 173.110 174.700 0.046 0.000 1.027 280 T CA -0.300 61.881 62.100 0.135 0.000 0.988 280 T CB 1.177 70.223 68.868 0.296 0.000 1.043 280 T HN 1.250 nan 8.240 nan 0.000 0.461 281 V N 2.827 122.776 119.914 0.058 0.000 2.891 281 V HA 0.724 4.842 4.120 -0.003 0.000 0.304 281 V C 0.675 176.795 176.094 0.044 0.000 1.171 281 V CA -0.876 61.443 62.300 0.032 0.000 0.943 281 V CB 2.090 33.920 31.823 0.012 0.000 1.037 281 V HN 1.101 nan 8.190 nan 0.000 0.427 282 G N 1.746 110.566 108.800 0.033 0.000 2.476 282 G HA2 0.715 4.673 3.960 -0.003 0.000 0.286 282 G HA3 0.715 4.673 3.960 -0.003 0.000 0.286 282 G C -0.415 174.500 174.900 0.025 0.000 1.177 282 G CA 0.057 45.177 45.100 0.032 0.000 0.870 282 G HN 1.249 nan 8.290 nan 0.000 0.528 283 V N -1.784 118.147 119.914 0.028 0.000 3.103 283 V HA 0.599 4.717 4.120 -0.003 0.000 0.311 283 V C -0.619 175.487 176.094 0.021 0.000 1.322 283 V CA -1.267 61.050 62.300 0.027 0.000 1.063 283 V CB 1.606 33.454 31.823 0.041 0.000 1.090 283 V HN 0.573 nan 8.190 nan 0.000 0.462 284 D N 1.195 121.610 120.400 0.024 0.000 2.417 284 D HA 0.279 4.918 4.640 -0.003 0.000 0.250 284 D C -1.726 174.607 176.300 0.054 0.000 1.166 284 D CA -1.377 52.638 54.000 0.026 0.000 0.881 284 D CB 1.823 42.635 40.800 0.020 0.000 1.164 284 D HN 0.320 nan 8.370 nan 0.000 0.467 285 P HA -0.168 nan 4.420 nan 0.000 0.215 285 P C 1.170 178.567 177.300 0.162 0.000 1.157 285 P CA 1.471 64.676 63.100 0.174 0.000 0.874 285 P CB 0.196 32.075 31.700 0.298 0.000 0.790 286 K N -0.537 119.906 120.400 0.072 0.000 2.189 286 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 286 K C 0.896 177.494 176.600 -0.003 0.000 1.046 286 K CA 1.742 58.005 56.287 -0.039 0.000 0.928 286 K CB -0.530 31.852 32.500 -0.195 0.000 0.720 286 K HN 0.204 nan 8.250 nan 0.000 0.458 287 V N -1.433 118.493 119.914 0.020 0.000 2.711 287 V HA 0.122 4.241 4.120 -0.003 0.000 0.335 287 V C 0.838 176.953 176.094 0.035 0.000 1.235 287 V CA -0.517 61.794 62.300 0.018 0.000 1.250 287 V CB 0.149 31.999 31.823 0.045 0.000 1.469 287 V HN 0.115 nan 8.190 nan 0.000 0.646 288 M N 0.648 120.278 119.600 0.051 0.000 2.267 288 M HA 0.171 4.649 4.480 -0.003 0.000 0.263 288 M C 1.809 178.145 176.300 0.060 0.000 1.063 288 M CA 2.533 57.876 55.300 0.072 0.000 1.090 288 M CB -1.345 31.318 32.600 0.105 0.000 1.392 288 M HN 0.322 nan 8.290 nan 0.000 0.422 289 G N 0.254 109.072 108.800 0.031 0.000 2.479 289 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.220 289 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.220 289 G C 1.549 176.438 174.900 -0.018 0.000 1.115 289 G CA 1.325 46.434 45.100 0.015 0.000 0.757 289 G HN 0.717 nan 8.290 nan 0.000 0.560 290 T N -2.013 112.536 114.554 -0.008 0.000 3.148 290 T HA 0.231 4.579 4.350 -0.003 0.000 0.253 290 T C 2.305 177.018 174.700 0.022 0.000 1.134 290 T CA 0.942 63.036 62.100 -0.010 0.000 1.051 290 T CB 0.234 69.138 68.868 0.060 0.000 0.959 290 T HN 0.167 nan 8.240 nan 0.000 0.525 291 G N 2.789 111.615 108.800 0.042 0.000 2.469 291 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.220 291 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.220 291 G C -0.645 174.290 174.900 0.060 0.000 1.136 291 G CA 0.596 45.730 45.100 0.057 0.000 0.759 291 G HN 0.479 nan 8.290 nan 0.000 0.562 292 P HA 0.063 nan 4.420 nan 0.000 0.226 292 P C 1.758 179.091 177.300 0.054 0.000 1.153 292 P CA 0.348 63.501 63.100 0.089 0.000 0.777 292 P CB 0.051 31.826 31.700 0.124 0.000 0.794 293 I N 1.206 121.783 120.570 0.011 0.000 2.113 293 I HA -0.141 4.028 4.170 -0.003 0.000 0.238 293 I C -0.345 175.766 176.117 -0.010 0.000 1.070 293 I CA 1.898 63.182 61.300 -0.028 0.000 1.332 293 I CB -1.914 36.077 38.000 -0.016 0.000 1.044 293 I HN 0.044 nan 8.210 nan 0.000 0.402 294 P HA -0.116 nan 4.420 nan 0.000 0.219 294 P C 1.339 178.645 177.300 0.010 0.000 1.150 294 P CA 1.765 64.869 63.100 0.007 0.000 0.814 294 P CB 0.029 31.736 31.700 0.012 0.000 0.787 295 A N 0.428 123.267 122.820 0.032 0.000 1.898 295 A HA -0.114 4.205 4.320 -0.003 0.000 0.216 295 A C 2.497 180.112 177.584 0.052 0.000 1.181 295 A CA 2.027 54.090 52.037 0.044 0.000 0.620 295 A CB -1.453 17.595 19.000 0.081 0.000 0.819 295 A HN 0.164 nan 8.150 nan 0.000 0.442 296 S N -0.280 115.467 115.700 0.079 0.000 2.356 296 S HA -0.151 4.317 4.470 -0.003 0.000 0.223 296 S C 2.082 176.726 174.600 0.073 0.000 1.032 296 S CA 1.339 59.611 58.200 0.120 0.000 1.005 296 S CB -0.341 62.969 63.200 0.183 0.000 0.867 296 S HN 0.592 nan 8.310 nan 0.000 0.449 297 R N 1.141 121.655 120.500 0.024 0.000 2.083 297 R HA -0.077 4.261 4.340 -0.003 0.000 0.237 297 R C 2.363 178.659 176.300 -0.006 0.000 1.137 297 R CA 1.384 57.489 56.100 0.008 0.000 0.951 297 R CB -0.312 29.979 30.300 -0.014 0.000 0.851 297 R HN 0.130 nan 8.270 nan 0.000 0.434 298 K N 1.085 121.470 120.400 -0.025 0.000 2.097 298 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 298 K C 1.832 178.377 176.600 -0.092 0.000 1.049 298 K CA 1.648 57.897 56.287 -0.064 0.000 0.933 298 K CB -0.378 32.073 32.500 -0.082 0.000 0.717 298 K HN 0.169 nan 8.250 nan 0.000 0.442 299 A N 0.578 123.359 122.820 -0.064 0.000 1.873 299 A HA -0.070 4.248 4.320 -0.003 0.000 0.215 299 A C 2.257 179.778 177.584 -0.105 0.000 1.186 299 A CA 1.524 53.510 52.037 -0.085 0.000 0.616 299 A CB -0.674 18.324 19.000 -0.004 0.000 0.823 299 A HN 0.299 nan 8.150 nan 0.000 0.442 300 L N -0.721 120.490 121.223 -0.020 0.000 2.083 300 L HA -0.199 4.140 4.340 -0.003 0.000 0.209 300 L C 2.662 179.509 176.870 -0.039 0.000 1.083 300 L CA 1.789 56.637 54.840 0.013 0.000 0.752 300 L CB -0.489 41.659 42.059 0.148 0.000 0.899 300 L HN 0.609 nan 8.230 nan 0.000 0.433 301 E N 0.491 120.669 120.200 -0.037 0.000 2.110 301 E HA -0.222 4.127 4.350 -0.003 0.000 0.193 301 E C 2.333 178.878 176.600 -0.091 0.000 0.988 301 E CA 0.997 57.371 56.400 -0.044 0.000 0.804 301 E CB 0.130 29.805 29.700 -0.040 0.000 0.745 301 E HN 0.398 nan 8.360 nan 0.000 0.458 302 R N -0.341 120.075 120.500 -0.139 0.000 2.115 302 R HA -0.005 4.333 4.340 -0.003 0.000 0.226 302 R C 2.212 178.380 176.300 -0.221 0.000 1.100 302 R CA 0.926 56.923 56.100 -0.172 0.000 0.980 302 R CB -0.056 30.117 30.300 -0.212 0.000 0.875 302 R HN 0.129 nan 8.270 nan 0.000 0.445 303 A N -0.009 122.609 122.820 -0.337 0.000 2.123 303 A HA 0.164 4.482 4.320 -0.003 0.000 0.214 303 A C 1.383 178.700 177.584 -0.445 0.000 1.152 303 A CA 0.903 52.587 52.037 -0.588 0.000 0.728 303 A CB -0.021 18.247 19.000 -1.220 0.000 0.814 303 A HN 0.425 nan 8.150 nan 0.000 0.464 304 G N -2.636 106.047 108.800 -0.194 0.000 2.171 304 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.238 304 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.238 304 G C -0.363 174.693 174.900 0.259 0.000 1.039 304 G CA 0.165 45.278 45.100 0.022 0.000 0.759 304 G HN 0.345 nan 8.290 nan 0.000 0.501 305 W N 0.250 121.566 121.300 0.027 0.000 2.578 305 W HA 0.707 5.366 4.660 -0.001 0.000 0.346 305 W C 0.579 177.122 176.519 0.041 0.000 1.075 305 W CA -1.781 55.586 57.345 0.037 0.000 1.233 305 W CB 0.969 30.458 29.460 0.049 0.000 1.358 305 W HN 0.014 nan 8.180 nan 0.000 0.574 306 K N 1.572 122.129 120.400 0.261 0.000 2.118 306 K HA 0.287 4.606 4.320 -0.003 0.000 0.264 306 K C 1.237 177.950 176.600 0.188 0.000 1.000 306 K CA -0.675 55.713 56.287 0.167 0.000 0.929 306 K CB 1.492 34.053 32.500 0.101 0.000 1.021 306 K HN 0.305 nan 8.250 nan 0.000 0.463 307 I N 1.403 122.074 120.570 0.167 0.000 2.248 307 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 307 I C 2.101 178.335 176.117 0.195 0.000 1.107 307 I CA 1.692 63.121 61.300 0.215 0.000 1.373 307 I CB -0.262 37.829 38.000 0.151 0.000 1.055 307 I HN 0.940 nan 8.210 nan 0.000 0.418 308 G N -0.191 108.684 108.800 0.124 0.000 2.498 308 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.219 308 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.219 308 G C 1.158 176.078 174.900 0.033 0.000 1.119 308 G CA 0.693 45.842 45.100 0.082 0.000 0.766 308 G HN 0.329 nan 8.290 nan 0.000 0.552 309 D N 0.165 120.570 120.400 0.009 0.000 2.317 309 D HA 0.038 4.677 4.640 -0.003 0.000 0.211 309 D C 1.226 177.423 176.300 -0.171 0.000 0.966 309 D CA 0.020 53.950 54.000 -0.117 0.000 0.876 309 D CB 0.141 40.805 40.800 -0.226 0.000 0.927 309 D HN 0.251 nan 8.370 nan 0.000 0.519 310 L N 1.560 122.755 121.223 -0.047 0.000 2.453 310 L HA 0.024 4.363 4.340 -0.003 0.000 0.272 310 L C 1.301 178.129 176.870 -0.071 0.000 1.182 310 L CA 0.078 54.890 54.840 -0.047 0.000 0.858 310 L CB 0.815 42.917 42.059 0.072 0.000 1.120 310 L HN -0.184 nan 8.230 nan 0.000 0.474 311 D N 2.083 122.423 120.400 -0.099 0.000 2.324 311 D HA 0.168 4.806 4.640 -0.003 0.000 0.212 311 D C -0.072 176.182 176.300 -0.077 0.000 0.984 311 D CA 0.681 54.632 54.000 -0.082 0.000 0.885 311 D CB 0.947 41.694 40.800 -0.088 0.000 0.996 311 D HN 0.159 nan 8.370 nan 0.000 0.505 312 L N 0.385 121.558 121.223 -0.083 0.000 2.465 312 L HA 0.445 4.784 4.340 -0.003 0.000 0.257 312 L C -1.676 175.109 176.870 -0.142 0.000 0.988 312 L CA -0.743 54.038 54.840 -0.098 0.000 0.827 312 L CB 2.665 44.689 42.059 -0.058 0.000 1.397 312 L HN -0.340 nan 8.230 nan 0.000 0.410 313 V N 2.782 122.566 119.914 -0.216 0.000 2.808 313 V HA 0.556 4.675 4.120 -0.003 0.000 0.308 313 V C -1.181 174.782 176.094 -0.218 0.000 1.099 313 V CA -0.658 61.457 62.300 -0.310 0.000 0.920 313 V CB 2.171 33.540 31.823 -0.757 0.000 1.014 313 V HN 0.666 nan 8.190 nan 0.000 0.425 314 E N 3.142 123.268 120.200 -0.123 0.000 2.114 314 E HA 0.682 5.030 4.350 -0.003 0.000 0.266 314 E C -0.517 176.082 176.600 -0.001 0.000 0.896 314 E CA -0.291 56.086 56.400 -0.037 0.000 0.750 314 E CB 1.959 31.670 29.700 0.018 0.000 1.121 314 E HN 0.779 nan 8.360 nan 0.000 0.413 315 A N 3.641 126.477 122.820 0.027 0.000 2.323 315 A HA 0.251 4.570 4.320 -0.003 0.000 0.305 315 A C -0.409 177.252 177.584 0.129 0.000 1.275 315 A CA -0.773 51.331 52.037 0.112 0.000 0.804 315 A CB 0.138 19.241 19.000 0.173 0.000 1.152 315 A HN 0.682 nan 8.150 nan 0.000 0.487 316 H N 1.660 120.749 119.070 0.032 0.000 3.195 316 H HA -0.026 4.528 4.556 -0.002 0.000 0.302 316 H C 0.088 175.404 175.328 -0.019 0.000 0.950 316 H CA 1.296 57.330 56.048 -0.022 0.000 1.398 316 H CB 0.453 30.172 29.762 -0.072 0.000 1.377 316 H HN 0.644 nan 8.280 nan 0.000 0.572 317 E N 4.851 124.749 120.200 -0.504 0.000 2.201 317 E HA 0.213 4.562 4.350 -0.003 0.000 0.272 317 E C 0.983 177.163 176.600 -0.700 0.000 1.228 317 E CA 0.051 56.223 56.400 -0.379 0.000 1.305 317 E CB 0.316 30.000 29.700 -0.026 0.000 1.381 317 E HN 0.797 nan 8.360 nan 0.000 0.475 318 A N 2.057 124.297 122.820 -0.967 0.000 1.859 318 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 318 A C 0.401 177.459 177.584 -0.877 0.000 1.198 318 A CA 1.316 52.910 52.037 -0.739 0.000 0.629 318 A CB 0.007 18.896 19.000 -0.184 0.000 0.830 318 A HN 0.403 nan 8.150 nan 0.000 0.446 319 F N -4.508 115.347 119.950 -0.158 0.000 2.608 319 F HA 0.572 5.097 4.527 -0.003 0.000 0.309 319 F C 1.023 176.717 175.800 -0.176 0.000 1.103 319 F CA -0.465 57.478 58.000 -0.096 0.000 0.954 319 F CB 1.544 40.495 39.000 -0.082 0.000 1.267 319 F HN 0.119 nan 8.300 nan 0.000 0.444 320 A N 1.888 124.731 122.820 0.038 0.000 1.903 320 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 320 A C 2.277 179.663 177.584 -0.331 0.000 1.191 320 A CA 2.559 54.463 52.037 -0.222 0.000 0.638 320 A CB -1.150 17.876 19.000 0.044 0.000 0.823 320 A HN 0.982 nan 8.150 nan 0.000 0.451 321 A N 0.155 122.904 122.820 -0.117 0.000 1.859 321 A HA -0.293 4.026 4.320 -0.003 0.000 0.217 321 A C 2.162 179.597 177.584 -0.248 0.000 1.198 321 A CA 2.651 54.597 52.037 -0.153 0.000 0.629 321 A CB -0.822 18.121 19.000 -0.096 0.000 0.830 321 A HN 0.775 nan 8.150 nan 0.000 0.446 322 Q N -0.187 119.501 119.800 -0.185 0.000 2.119 322 Q HA 0.183 4.521 4.340 -0.003 0.000 0.201 322 Q C 1.860 177.683 176.000 -0.295 0.000 0.972 322 Q CA 2.103 57.766 55.803 -0.233 0.000 0.847 322 Q CB -1.013 27.666 28.738 -0.098 0.000 0.903 322 Q HN 0.512 nan 8.270 nan 0.000 0.433 323 A N 0.560 123.186 122.820 -0.323 0.000 1.902 323 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 323 A C 2.341 179.686 177.584 -0.399 0.000 1.181 323 A CA 1.391 53.216 52.037 -0.353 0.000 0.623 323 A CB -1.169 17.555 19.000 -0.460 0.000 0.818 323 A HN 0.621 nan 8.150 nan 0.000 0.443 324 C N -0.960 118.013 119.300 -0.545 0.000 2.429 324 C HA 0.033 4.492 4.460 -0.003 0.000 0.277 324 C C 3.300 178.094 174.990 -0.327 0.000 1.262 324 C CA 0.748 59.556 59.018 -0.351 0.000 1.733 324 C CB -1.428 26.135 27.740 -0.294 0.000 2.010 324 C HN 0.706 nan 8.230 nan 0.000 0.483 325 A N 0.461 122.958 122.820 -0.539 0.000 1.877 325 A HA -0.091 4.228 4.320 -0.003 0.000 0.216 325 A C 2.300 179.409 177.584 -0.793 0.000 1.186 325 A CA 2.217 53.630 52.037 -1.039 0.000 0.620 325 A CB -0.813 17.222 19.000 -1.609 0.000 0.822 325 A HN 0.355 nan 8.150 nan 0.000 0.443 326 V N 1.149 120.780 119.914 -0.472 0.000 2.233 326 V HA -0.317 3.801 4.120 -0.003 0.000 0.247 326 V C 2.336 178.306 176.094 -0.206 0.000 1.050 326 V CA 2.290 64.432 62.300 -0.263 0.000 1.010 326 V CB -1.151 30.625 31.823 -0.079 0.000 0.637 326 V HN 0.565 nan 8.190 nan 0.000 0.444 327 N N 0.152 118.826 118.700 -0.044 0.000 2.094 327 N HA -0.229 4.509 4.740 -0.003 0.000 0.191 327 N C 1.797 177.263 175.510 -0.073 0.000 1.023 327 N CA 1.742 54.830 53.050 0.063 0.000 0.857 327 N CB -0.418 38.210 38.487 0.235 0.000 1.013 327 N HN 0.512 nan 8.380 nan 0.000 0.426 328 K N 0.618 120.970 120.400 -0.080 0.000 2.026 328 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 328 K C 1.668 178.302 176.600 0.057 0.000 1.048 328 K CA 1.378 57.677 56.287 0.020 0.000 0.929 328 K CB -0.060 32.502 32.500 0.102 0.000 0.713 328 K HN 0.160 nan 8.250 nan 0.000 0.439 329 D N 0.059 120.480 120.400 0.036 0.000 2.162 329 D HA -0.114 4.524 4.640 -0.003 0.000 0.203 329 D C 1.913 178.149 176.300 -0.108 0.000 0.967 329 D CA 0.798 54.856 54.000 0.097 0.000 0.840 329 D CB 0.224 41.172 40.800 0.246 0.000 0.972 329 D HN 0.224 nan 8.370 nan 0.000 0.482 330 L N -0.145 120.885 121.223 -0.321 0.000 2.131 330 L HA 0.058 4.397 4.340 -0.003 0.000 0.206 330 L C 1.964 178.553 176.870 -0.469 0.000 1.087 330 L CA 1.069 55.566 54.840 -0.572 0.000 0.767 330 L CB -0.229 41.081 42.059 -1.248 0.000 0.917 330 L HN 0.314 nan 8.230 nan 0.000 0.441 331 G N -0.794 107.788 108.800 -0.363 0.000 2.179 331 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.260 331 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.260 331 G C -0.094 174.819 174.900 0.022 0.000 0.977 331 G CA 0.172 45.205 45.100 -0.112 0.000 0.641 331 G HN 0.340 nan 8.290 nan 0.000 0.533 332 W N 0.970 122.297 121.300 0.045 0.000 2.137 332 W HA 0.600 5.258 4.660 -0.003 0.000 0.344 332 W C 0.094 176.636 176.519 0.039 0.000 1.286 332 W CA -2.314 55.056 57.345 0.041 0.000 1.240 332 W CB 0.185 29.672 29.460 0.045 0.000 1.141 332 W HN 0.102 nan 8.180 nan 0.000 0.579 333 D N 4.493 125.074 120.400 0.303 0.000 2.554 333 D HA -0.068 4.571 4.640 -0.003 0.000 0.251 333 D C -0.845 175.547 176.300 0.154 0.000 1.213 333 D CA -1.194 52.911 54.000 0.174 0.000 0.900 333 D CB 0.937 41.794 40.800 0.094 0.000 1.135 333 D HN 0.184 nan 8.370 nan 0.000 0.522 334 P HA -0.161 nan 4.420 nan 0.000 0.221 334 P C 1.030 178.356 177.300 0.044 0.000 1.145 334 P CA 0.814 63.997 63.100 0.138 0.000 0.795 334 P CB -0.003 31.790 31.700 0.155 0.000 0.775 335 S N -0.307 115.411 115.700 0.030 0.000 2.607 335 S HA -0.013 4.456 4.470 -0.003 0.000 0.224 335 S C 1.556 176.137 174.600 -0.032 0.000 0.969 335 S CA 0.001 58.199 58.200 -0.004 0.000 0.927 335 S CB -1.429 61.772 63.200 0.002 0.000 0.772 335 S HN 0.361 nan 8.310 nan 0.000 0.533 336 I N -1.806 118.731 120.570 -0.056 0.000 4.025 336 I HA 0.487 4.655 4.170 -0.003 0.000 0.336 336 I C -0.733 175.286 176.117 -0.163 0.000 1.390 336 I CA -0.570 60.671 61.300 -0.098 0.000 1.099 336 I CB 0.698 38.637 38.000 -0.100 0.000 1.049 336 I HN -0.021 nan 8.210 nan 0.000 0.394 337 V N 2.851 122.672 119.914 -0.156 0.000 2.398 337 V HA 0.373 4.491 4.120 -0.003 0.000 0.286 337 V C -0.021 176.022 176.094 -0.084 0.000 1.026 337 V CA -0.578 61.611 62.300 -0.186 0.000 0.868 337 V CB 0.785 32.499 31.823 -0.181 0.000 0.982 337 V HN 0.514 nan 8.190 nan 0.000 0.443 338 N N 2.671 121.331 118.700 -0.066 0.000 2.725 338 N HA -0.151 4.588 4.740 -0.003 0.000 0.251 338 N C 0.877 176.368 175.510 -0.032 0.000 1.031 338 N CA 0.813 53.849 53.050 -0.023 0.000 0.720 338 N CB -1.073 37.411 38.487 -0.005 0.000 0.930 338 N HN 0.486 nan 8.380 nan 0.000 0.543 339 V N -0.435 119.458 119.914 -0.035 0.000 2.660 339 V HA -0.203 3.915 4.120 -0.003 0.000 0.257 339 V C 1.410 177.483 176.094 -0.035 0.000 1.088 339 V CA 1.750 64.026 62.300 -0.040 0.000 1.106 339 V CB -0.114 31.685 31.823 -0.039 0.000 0.686 339 V HN 0.487 nan 8.190 nan 0.000 0.481 340 N N -0.263 118.440 118.700 0.005 0.000 2.235 340 N HA 0.348 5.087 4.740 -0.003 0.000 0.231 340 N C 0.454 176.029 175.510 0.108 0.000 1.177 340 N CA 0.888 53.951 53.050 0.022 0.000 0.874 340 N CB 1.123 39.647 38.487 0.062 0.000 1.097 340 N HN 0.490 nan 8.380 nan 0.000 0.518 341 G N -0.928 107.896 108.800 0.040 0.000 2.707 341 G HA2 0.143 4.101 3.960 -0.003 0.000 0.686 341 G HA3 0.143 4.101 3.960 -0.003 0.000 0.686 341 G C -0.190 174.742 174.900 0.054 0.000 1.315 341 G CA -0.554 44.563 45.100 0.028 0.000 0.832 341 G HN 0.460 nan 8.290 nan 0.000 0.573 342 G N -1.974 106.842 108.800 0.026 0.000 3.166 342 G HA2 0.826 4.785 3.960 -0.003 0.000 0.267 342 G HA3 0.826 4.785 3.960 -0.003 0.000 0.267 342 G C 1.123 176.054 174.900 0.053 0.000 1.256 342 G CA 1.024 46.151 45.100 0.045 0.000 0.859 342 G HN 2.044 nan 8.290 nan 0.000 0.590 343 A N -0.748 122.096 122.820 0.039 0.000 2.121 343 A HA 0.128 4.447 4.320 -0.003 0.000 0.218 343 A C 2.185 179.825 177.584 0.093 0.000 1.154 343 A CA 1.054 53.123 52.037 0.055 0.000 0.679 343 A CB -0.579 18.418 19.000 -0.006 0.000 0.795 343 A HN 0.486 nan 8.150 nan 0.000 0.458 344 I N -0.722 119.891 120.570 0.071 0.000 2.315 344 I HA -0.246 3.923 4.170 -0.003 0.000 0.248 344 I C 2.786 178.979 176.117 0.126 0.000 1.117 344 I CA 1.188 62.552 61.300 0.107 0.000 1.404 344 I CB -0.288 37.768 38.000 0.093 0.000 1.071 344 I HN 0.373 nan 8.210 nan 0.000 0.419 345 A N 0.740 123.610 122.820 0.083 0.000 1.901 345 A HA 0.095 4.414 4.320 -0.003 0.000 0.210 345 A C 2.168 179.841 177.584 0.148 0.000 1.208 345 A CA 0.668 52.728 52.037 0.040 0.000 0.644 345 A CB -0.448 18.564 19.000 0.020 0.000 0.863 345 A HN 0.272 nan 8.150 nan 0.000 0.454 346 I N -0.937 119.728 120.570 0.158 0.000 2.584 346 I HA 0.255 4.423 4.170 -0.003 0.000 0.255 346 I C 1.250 177.484 176.117 0.196 0.000 1.145 346 I CA 1.086 62.462 61.300 0.128 0.000 1.462 346 I CB -0.092 37.900 38.000 -0.013 0.000 1.102 346 I HN 0.516 nan 8.210 nan 0.000 0.433 347 G N 0.138 109.070 108.800 0.221 0.000 2.497 347 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.686 347 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.686 347 G C -1.122 173.836 174.900 0.097 0.000 1.288 347 G CA -0.779 44.348 45.100 0.045 0.000 0.899 347 G HN 0.292 nan 8.290 nan 0.000 0.608 348 H N 1.212 120.229 119.070 -0.088 0.000 2.448 348 H HA 0.549 5.103 4.556 -0.003 0.000 0.237 348 H C -2.423 172.867 175.328 -0.064 0.000 1.391 348 H CA -2.161 53.875 56.048 -0.021 0.000 1.477 348 H CB 1.307 31.092 29.762 0.039 0.000 1.520 348 H HN 0.417 nan 8.280 nan 0.000 0.502 349 P HA 0.084 nan 4.420 nan 0.000 0.273 349 P C 1.364 178.564 177.300 -0.168 0.000 1.428 349 P CA -0.090 62.935 63.100 -0.124 0.000 0.995 349 P CB 0.397 32.067 31.700 -0.049 0.000 1.286 350 I N 2.590 122.935 120.570 -0.375 0.000 2.151 350 I HA -0.354 3.814 4.170 -0.003 0.000 0.236 350 I C 2.471 178.532 176.117 -0.093 0.000 1.000 350 I CA 2.395 63.504 61.300 -0.318 0.000 1.285 350 I CB -1.641 36.196 38.000 -0.271 0.000 0.994 350 I HN 0.320 nan 8.210 nan 0.000 0.396 351 G N -0.404 108.343 108.800 -0.089 0.000 2.470 351 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.220 351 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.220 351 G C 1.643 176.507 174.900 -0.059 0.000 1.121 351 G CA 0.843 45.905 45.100 -0.063 0.000 0.766 351 G HN 0.596 nan 8.290 nan 0.000 0.553 352 A N 0.015 122.802 122.820 -0.056 0.000 2.115 352 A HA 0.356 4.674 4.320 -0.003 0.000 0.211 352 A C 2.509 180.074 177.584 -0.031 0.000 1.169 352 A CA 1.342 53.349 52.037 -0.050 0.000 0.787 352 A CB -0.112 18.855 19.000 -0.055 0.000 0.858 352 A HN 0.204 nan 8.150 nan 0.000 0.474 353 S N 0.210 115.905 115.700 -0.008 0.000 2.383 353 S HA -0.118 4.350 4.470 -0.003 0.000 0.229 353 S C 2.008 176.581 174.600 -0.044 0.000 1.030 353 S CA 1.316 59.516 58.200 0.000 0.000 1.002 353 S CB -0.451 62.782 63.200 0.056 0.000 0.829 353 S HN 0.752 nan 8.310 nan 0.000 0.467 354 G N 0.863 109.628 108.800 -0.060 0.000 2.422 354 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.218 354 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.218 354 G C 1.457 176.343 174.900 -0.023 0.000 1.140 354 G CA 0.845 45.916 45.100 -0.048 0.000 0.775 354 G HN 0.579 nan 8.290 nan 0.000 0.545 355 A N 0.239 123.043 122.820 -0.028 0.000 1.930 355 A HA 0.160 4.478 4.320 -0.003 0.000 0.215 355 A C 2.359 179.946 177.584 0.005 0.000 1.176 355 A CA 1.291 53.319 52.037 -0.016 0.000 0.632 355 A CB -0.342 18.639 19.000 -0.032 0.000 0.819 355 A HN 0.197 nan 8.150 nan 0.000 0.445 356 R N 0.852 121.349 120.500 -0.004 0.000 2.096 356 R HA -0.182 4.157 4.340 -0.003 0.000 0.240 356 R C 2.004 178.316 176.300 0.020 0.000 1.139 356 R CA 2.210 58.310 56.100 -0.001 0.000 0.952 356 R CB -0.774 29.521 30.300 -0.008 0.000 0.854 356 R HN 0.766 nan 8.270 nan 0.000 0.436 357 I N -2.117 118.469 120.570 0.026 0.000 2.617 357 I HA -0.118 4.051 4.170 -0.003 0.000 0.256 357 I C 2.340 178.493 176.117 0.059 0.000 1.167 357 I CA 0.858 62.187 61.300 0.047 0.000 1.469 357 I CB -0.347 37.686 38.000 0.055 0.000 1.098 357 I HN 0.042 nan 8.210 nan 0.000 0.436 358 L N 1.460 122.713 121.223 0.050 0.000 2.046 358 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 358 L C 2.458 179.386 176.870 0.096 0.000 1.077 358 L CA 1.795 56.670 54.840 0.057 0.000 0.747 358 L CB -0.623 41.458 42.059 0.036 0.000 0.896 358 L HN 0.443 nan 8.230 nan 0.000 0.432 359 N N -0.854 117.919 118.700 0.121 0.000 2.058 359 N HA -0.172 4.566 4.740 -0.003 0.000 0.191 359 N C 1.573 177.264 175.510 0.302 0.000 1.037 359 N CA 2.156 55.347 53.050 0.235 0.000 0.848 359 N CB -0.110 38.476 38.487 0.165 0.000 1.021 359 N HN 0.369 nan 8.380 nan 0.000 0.422 360 T N 2.580 117.245 114.554 0.184 0.000 2.788 360 T HA -0.078 4.271 4.350 -0.003 0.000 0.268 360 T C 1.932 176.744 174.700 0.187 0.000 1.044 360 T CA 0.444 62.665 62.100 0.203 0.000 1.139 360 T CB -0.128 68.834 68.868 0.157 0.000 0.867 360 T HN 0.197 nan 8.240 nan 0.000 0.454 361 L N 0.551 121.852 121.223 0.130 0.000 2.072 361 L HA 0.016 4.354 4.340 -0.003 0.000 0.205 361 L C 2.310 179.223 176.870 0.072 0.000 1.079 361 L CA 1.386 56.275 54.840 0.082 0.000 0.752 361 L CB -0.411 41.681 42.059 0.056 0.000 0.906 361 L HN 0.309 nan 8.230 nan 0.000 0.436 362 L N -1.026 120.239 121.223 0.069 0.000 2.017 362 L HA -0.267 4.071 4.340 -0.003 0.000 0.208 362 L C 2.540 179.343 176.870 -0.112 0.000 1.073 362 L CA 1.574 56.383 54.840 -0.051 0.000 0.745 362 L CB -0.634 41.342 42.059 -0.139 0.000 0.894 362 L HN 0.201 nan 8.230 nan 0.000 0.432 363 F N 0.015 119.988 119.950 0.039 0.000 2.293 363 F HA -0.148 4.378 4.527 -0.003 0.000 0.297 363 F C 2.602 178.420 175.800 0.029 0.000 1.089 363 F CA 0.977 59.000 58.000 0.039 0.000 1.377 363 F CB -0.162 38.871 39.000 0.056 0.000 1.051 363 F HN 0.045 nan 8.300 nan 0.000 0.511 364 E N 0.568 120.881 120.200 0.188 0.000 2.106 364 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 364 E C 2.127 178.753 176.600 0.043 0.000 0.984 364 E CA 1.363 57.820 56.400 0.096 0.000 0.806 364 E CB -0.306 29.439 29.700 0.076 0.000 0.750 364 E HN 0.329 nan 8.360 nan 0.000 0.458 365 M N 0.039 119.654 119.600 0.026 0.000 2.108 365 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 365 M C 2.341 178.633 176.300 -0.014 0.000 1.066 365 M CA 1.834 57.131 55.300 -0.005 0.000 1.107 365 M CB -0.188 32.404 32.600 -0.014 0.000 1.356 365 M HN 0.018 nan 8.290 nan 0.000 0.406 366 K N 0.701 121.088 120.400 -0.021 0.000 2.062 366 K HA -0.177 4.141 4.320 -0.003 0.000 0.205 366 K C 2.072 178.673 176.600 0.003 0.000 1.051 366 K CA 1.391 57.662 56.287 -0.028 0.000 0.941 366 K CB -0.062 32.397 32.500 -0.068 0.000 0.719 366 K HN 0.357 nan 8.250 nan 0.000 0.440 367 R N 1.023 121.540 120.500 0.029 0.000 2.092 367 R HA -0.134 4.205 4.340 -0.003 0.000 0.231 367 R C 2.048 178.352 176.300 0.007 0.000 1.119 367 R CA 1.671 57.787 56.100 0.027 0.000 0.970 367 R CB -0.444 29.882 30.300 0.043 0.000 0.864 367 R HN 0.227 nan 8.270 nan 0.000 0.440 368 R N -0.342 120.158 120.500 0.001 0.000 2.300 368 R HA 0.247 4.586 4.340 -0.003 0.000 0.199 368 R C 0.917 177.208 176.300 -0.016 0.000 0.920 368 R CA 0.558 56.651 56.100 -0.010 0.000 1.046 368 R CB 0.164 30.454 30.300 -0.016 0.000 0.984 368 R HN 0.370 nan 8.270 nan 0.000 0.493 369 G N 0.555 109.345 108.800 -0.015 0.000 2.143 369 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.248 369 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.248 369 G C 0.298 175.181 174.900 -0.029 0.000 0.991 369 G CA 0.016 45.104 45.100 -0.020 0.000 0.689 369 G HN 0.704 nan 8.290 nan 0.000 0.522 370 A N -0.292 122.510 122.820 -0.031 0.000 2.511 370 A HA 0.597 4.915 4.320 -0.003 0.000 0.242 370 A C 1.431 178.986 177.584 -0.049 0.000 1.069 370 A CA 1.029 53.040 52.037 -0.043 0.000 0.763 370 A CB 0.193 19.168 19.000 -0.042 0.000 1.001 370 A HN 0.546 nan 8.150 nan 0.000 0.498 371 R N 1.031 121.487 120.500 -0.073 0.000 2.112 371 R HA 0.055 4.393 4.340 -0.003 0.000 0.216 371 R C -0.216 176.022 176.300 -0.103 0.000 1.080 371 R CA 0.894 56.945 56.100 -0.082 0.000 0.996 371 R CB -0.006 30.230 30.300 -0.107 0.000 0.902 371 R HN 0.681 nan 8.270 nan 0.000 0.449 372 K N 0.311 120.610 120.400 -0.168 0.000 2.443 372 K HA 0.500 4.819 4.320 -0.003 0.000 0.252 372 K C -0.694 175.865 176.600 -0.068 0.000 0.933 372 K CA -0.547 55.602 56.287 -0.229 0.000 0.792 372 K CB 2.486 34.521 32.500 -0.776 0.000 1.185 372 K HN 0.087 nan 8.250 nan 0.000 0.425 373 G N 1.600 110.464 108.800 0.105 0.000 2.694 373 G HA2 0.751 4.710 3.960 -0.003 0.000 0.290 373 G HA3 0.751 4.710 3.960 -0.003 0.000 0.290 373 G C -1.970 173.040 174.900 0.183 0.000 1.386 373 G CA -0.707 44.449 45.100 0.093 0.000 0.872 373 G HN 0.486 nan 8.290 nan 0.000 0.475 374 L N 0.100 121.380 121.223 0.094 0.000 2.445 374 L HA 0.864 5.202 4.340 -0.003 0.000 0.262 374 L C -0.460 176.444 176.870 0.056 0.000 0.974 374 L CA -0.833 54.079 54.840 0.119 0.000 0.822 374 L CB 2.078 44.242 42.059 0.174 0.000 1.339 374 L HN 0.887 nan 8.230 nan 0.000 0.409 375 A N 2.443 125.316 122.820 0.089 0.000 2.350 375 A HA 0.838 5.157 4.320 -0.003 0.000 0.324 375 A C -0.707 176.945 177.584 0.114 0.000 1.118 375 A CA -0.431 51.653 52.037 0.078 0.000 0.783 375 A CB 1.884 20.926 19.000 0.069 0.000 1.236 375 A HN 0.644 nan 8.150 nan 0.000 0.457 376 T N 1.424 116.052 114.554 0.123 0.000 3.097 376 T HA 0.578 4.927 4.350 -0.003 0.000 0.332 376 T C -1.834 172.954 174.700 0.147 0.000 1.269 376 T CA -0.290 61.901 62.100 0.152 0.000 1.076 376 T CB 0.396 69.394 68.868 0.216 0.000 1.209 376 T HN 0.565 nan 8.240 nan 0.000 0.474 377 L N 3.936 125.233 121.223 0.124 0.000 2.401 377 L HA 0.684 5.023 4.340 -0.003 0.000 0.266 377 L C 0.676 177.622 176.870 0.126 0.000 0.991 377 L CA -0.876 54.036 54.840 0.121 0.000 0.818 377 L CB 1.632 43.688 42.059 -0.006 0.000 1.321 377 L HN 0.937 nan 8.230 nan 0.000 0.413 378 C N 1.131 120.532 119.300 0.167 0.000 2.580 378 C HA 0.782 5.241 4.460 -0.003 0.000 0.371 378 C C 0.111 175.183 174.990 0.137 0.000 1.308 378 C CA -0.878 58.225 59.018 0.142 0.000 2.428 378 C CB -0.262 27.563 27.740 0.141 0.000 2.529 378 C HN 0.670 nan 8.230 nan 0.000 0.657 379 I N 1.540 122.183 120.570 0.123 0.000 2.586 379 I HA 0.441 4.610 4.170 -0.003 0.000 0.288 379 I C 0.811 177.004 176.117 0.125 0.000 1.147 379 I CA -0.263 61.106 61.300 0.115 0.000 1.047 379 I CB 1.437 39.495 38.000 0.096 0.000 1.244 379 I HN 1.061 nan 8.210 nan 0.000 0.429 380 G N 2.848 111.727 108.800 0.132 0.000 2.414 380 G HA2 0.380 4.338 3.960 -0.003 0.000 0.236 380 G HA3 0.380 4.338 3.960 -0.003 0.000 0.236 380 G C 0.981 175.972 174.900 0.151 0.000 1.293 380 G CA 0.741 45.922 45.100 0.134 0.000 0.869 380 G HN 1.263 nan 8.290 nan 0.000 0.556 381 G N -0.031 108.891 108.800 0.203 0.000 2.195 381 G HA2 0.262 4.220 3.960 -0.003 0.000 0.246 381 G HA3 0.262 4.220 3.960 -0.003 0.000 0.246 381 G C 1.137 176.154 174.900 0.195 0.000 0.984 381 G CA 0.831 46.109 45.100 0.298 0.000 0.633 381 G HN 2.777 nan 8.290 nan 0.000 0.525 382 G N -0.865 108.020 108.800 0.141 0.000 2.871 382 G HA2 0.172 4.131 3.960 -0.003 0.000 0.262 382 G HA3 0.172 4.131 3.960 -0.003 0.000 0.262 382 G C -0.207 174.739 174.900 0.077 0.000 1.126 382 G CA 0.777 45.933 45.100 0.094 0.000 1.130 382 G HN 1.192 nan 8.290 nan 0.000 0.549 383 M N -0.832 118.820 119.600 0.086 0.000 2.755 383 M HA 0.749 5.228 4.480 -0.003 0.000 0.273 383 M C 0.272 176.624 176.300 0.085 0.000 1.278 383 M CA -0.303 55.045 55.300 0.081 0.000 0.819 383 M CB 2.518 35.172 32.600 0.089 0.000 1.694 383 M HN 0.821 nan 8.290 nan 0.000 0.460 384 G N 0.145 108.997 108.800 0.087 0.000 2.696 384 G HA2 0.685 4.643 3.960 -0.003 0.000 0.295 384 G HA3 0.685 4.643 3.960 -0.003 0.000 0.295 384 G C -2.370 172.599 174.900 0.115 0.000 1.398 384 G CA -0.575 44.582 45.100 0.095 0.000 0.920 384 G HN 0.593 nan 8.290 nan 0.000 0.492 385 V N 0.084 120.075 119.914 0.127 0.000 2.789 385 V HA 0.948 5.066 4.120 -0.003 0.000 0.311 385 V C -0.540 175.651 176.094 0.162 0.000 1.073 385 V CA 0.030 62.431 62.300 0.167 0.000 0.921 385 V CB 1.678 33.598 31.823 0.162 0.000 1.009 385 V HN 1.854 nan 8.190 nan 0.000 0.426 386 A N 6.516 129.451 122.820 0.192 0.000 2.587 386 A HA 0.966 5.284 4.320 -0.003 0.000 0.293 386 A C -1.102 176.607 177.584 0.208 0.000 1.087 386 A CA -0.536 51.607 52.037 0.176 0.000 0.692 386 A CB 2.114 21.211 19.000 0.162 0.000 1.291 386 A HN 1.564 nan 8.150 nan 0.000 0.407 387 M N 1.065 120.768 119.600 0.172 0.000 2.322 387 M HA 0.560 5.038 4.480 -0.003 0.000 0.286 387 M C -2.015 174.358 176.300 0.123 0.000 1.111 387 M CA -0.220 55.182 55.300 0.170 0.000 0.941 387 M CB 1.657 34.346 32.600 0.149 0.000 1.671 387 M HN 0.676 nan 8.290 nan 0.000 0.470 388 C N 5.430 124.772 119.300 0.069 0.000 2.295 388 C HA 0.703 5.161 4.460 -0.003 0.000 0.331 388 C C -0.292 174.756 174.990 0.097 0.000 1.280 388 C CA -0.736 58.316 59.018 0.056 0.000 1.746 388 C CB 0.217 27.793 27.740 -0.274 0.000 2.328 388 C HN 0.630 nan 8.230 nan 0.000 0.521 389 I N 2.956 123.663 120.570 0.229 0.000 2.474 389 I HA 0.486 4.654 4.170 -0.003 0.000 0.294 389 I C -0.031 176.279 176.117 0.322 0.000 1.005 389 I CA -0.247 61.176 61.300 0.205 0.000 1.113 389 I CB 1.480 39.552 38.000 0.120 0.000 1.289 389 I HN 0.718 nan 8.210 nan 0.000 0.436 390 E N 3.313 123.679 120.200 0.277 0.000 2.212 390 E HA 0.430 4.779 4.350 -0.003 0.000 0.268 390 E C -0.445 176.217 176.600 0.103 0.000 0.902 390 E CA -0.526 56.011 56.400 0.230 0.000 0.779 390 E CB 1.753 31.645 29.700 0.322 0.000 1.172 390 E HN 0.687 nan 8.360 nan 0.000 0.409 391 S N 4.030 119.760 115.700 0.049 0.000 2.562 391 S HA 0.191 4.660 4.470 -0.003 0.000 0.281 391 S C 0.480 175.094 174.600 0.022 0.000 1.333 391 S CA -0.834 57.376 58.200 0.017 0.000 1.052 391 S CB 0.462 63.658 63.200 -0.007 0.000 0.884 391 S HN 0.369 nan 8.310 nan 0.000 0.506 392 L N 0.000 121.230 121.223 0.012 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.848 54.840 0.014 0.000 0.813 392 L CB 0.000 42.064 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502