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 1dlu_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA 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 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.218 63.200 0.030 0.000 0.593 5 I N 4.354 124.938 120.570 0.024 0.000 2.389 5 I HA 0.579 4.748 4.170 -0.000 0.000 0.288 5 I C -0.053 176.074 176.117 0.016 0.000 0.999 5 I CA -0.695 60.615 61.300 0.017 0.000 1.129 5 I CB 0.808 38.815 38.000 0.013 0.000 1.288 5 I HN 0.387 nan 8.210 nan 0.000 0.444 6 V N 4.127 124.047 119.914 0.011 0.000 2.994 6 V HA 0.646 4.766 4.120 -0.000 0.000 0.318 6 V C -0.067 176.025 176.094 -0.003 0.000 1.085 6 V CA -0.936 61.368 62.300 0.007 0.000 0.998 6 V CB 2.514 34.340 31.823 0.006 0.000 1.063 6 V HN 0.483 nan 8.190 nan 0.000 0.447 7 I N 2.491 123.054 120.570 -0.010 0.000 2.297 7 I HA 0.466 4.635 4.170 -0.000 0.000 0.291 7 I C 1.378 177.480 176.117 -0.025 0.000 1.033 7 I CA -0.008 61.281 61.300 -0.019 0.000 1.253 7 I CB 1.430 39.414 38.000 -0.027 0.000 1.396 7 I HN 0.906 nan 8.210 nan 0.000 0.476 8 A N 4.833 127.644 122.820 -0.015 0.000 1.897 8 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 8 A C 1.056 178.630 177.584 -0.016 0.000 1.181 8 A CA 1.439 53.468 52.037 -0.013 0.000 0.620 8 A CB -0.093 18.907 19.000 -0.001 0.000 0.821 8 A HN 0.700 nan 8.150 nan 0.000 0.443 9 S N -3.479 112.219 115.700 -0.003 0.000 2.671 9 S HA 0.809 5.279 4.470 -0.000 0.000 0.277 9 S C -0.663 173.969 174.600 0.053 0.000 1.165 9 S CA -0.101 58.112 58.200 0.023 0.000 0.822 9 S CB 1.326 64.558 63.200 0.054 0.000 1.150 9 S HN 1.717 nan 8.310 nan 0.000 0.479 10 A N -0.131 122.780 122.820 0.152 0.000 2.610 10 A HA 1.032 5.352 4.320 -0.000 0.000 0.291 10 A C -0.838 176.925 177.584 0.299 0.000 1.086 10 A CA -0.471 51.689 52.037 0.205 0.000 0.677 10 A CB 0.836 19.961 19.000 0.208 0.000 1.278 10 A HN 2.413 nan 8.150 nan 0.000 0.414 11 A N 0.300 123.231 122.820 0.185 0.000 2.599 11 A HA 0.879 5.199 4.320 -0.000 0.000 0.294 11 A C -0.786 176.829 177.584 0.051 0.000 1.055 11 A CA -0.043 52.051 52.037 0.094 0.000 0.683 11 A CB 1.190 20.227 19.000 0.061 0.000 1.278 11 A HN 2.104 nan 8.150 nan 0.000 0.412 12 R N -0.380 120.127 120.500 0.011 0.000 2.707 12 R HA 0.794 5.134 4.340 -0.000 0.000 0.272 12 R C -0.221 176.074 176.300 -0.008 0.000 1.011 12 R CA 0.029 56.129 56.100 0.001 0.000 0.893 12 R CB 1.276 31.585 30.300 0.015 0.000 1.233 12 R HN 1.042 nan 8.270 nan 0.000 0.464 13 T N -0.661 113.875 114.554 -0.030 0.000 2.810 13 T HA 0.639 4.989 4.350 -0.000 0.000 0.277 13 T C 0.674 175.407 174.700 0.054 0.000 0.973 13 T CA -0.408 61.691 62.100 -0.002 0.000 0.949 13 T CB 0.996 69.791 68.868 -0.121 0.000 1.075 13 T HN 0.783 nan 8.240 nan 0.000 0.537 14 A N 0.568 123.479 122.820 0.152 0.000 2.386 14 A HA 0.548 4.867 4.320 -0.000 0.000 0.248 14 A C 0.195 177.905 177.584 0.209 0.000 1.082 14 A CA -0.745 51.371 52.037 0.132 0.000 0.789 14 A CB -0.057 19.042 19.000 0.165 0.000 1.025 14 A HN 0.803 nan 8.150 nan 0.000 0.490 15 V N 2.175 122.139 119.914 0.083 0.000 2.461 15 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 15 V C 1.164 177.285 176.094 0.046 0.000 1.047 15 V CA 0.216 62.578 62.300 0.102 0.000 0.955 15 V CB 0.817 32.651 31.823 0.018 0.000 0.988 15 V HN 1.100 nan 8.190 nan 0.000 0.471 16 G N 3.381 112.214 108.800 0.056 0.000 2.477 16 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 16 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 16 G C -0.134 174.710 174.900 -0.094 0.000 1.175 16 G CA -0.376 44.577 45.100 -0.246 0.000 0.907 16 G HN 0.642 nan 8.290 nan 0.000 0.509 17 S N -0.698 114.954 115.700 -0.080 0.000 2.632 17 S HA 0.346 4.816 4.470 -0.000 0.000 0.271 17 S C -0.266 174.369 174.600 0.058 0.000 1.260 17 S CA -0.443 57.765 58.200 0.013 0.000 1.010 17 S CB 0.981 64.264 63.200 0.138 0.000 0.965 17 S HN 0.418 nan 8.310 nan 0.000 0.534 18 F N 3.590 123.488 119.950 -0.085 0.000 2.593 18 F HA -0.026 4.501 4.527 -0.000 0.000 0.393 18 F C 1.216 177.007 175.800 -0.014 0.000 1.037 18 F CA 0.045 58.018 58.000 -0.046 0.000 1.195 18 F CB -0.738 38.240 39.000 -0.037 0.000 1.034 18 F HN 0.656 nan 8.300 nan 0.000 0.552 19 N N 2.521 120.943 118.700 -0.464 0.000 2.708 19 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 19 N C 0.571 175.982 175.510 -0.166 0.000 1.123 19 N CA 0.942 53.766 53.050 -0.377 0.000 0.739 19 N CB -1.315 36.886 38.487 -0.476 0.000 1.113 19 N HN 0.796 nan 8.380 nan 0.000 0.561 20 G N -0.060 108.676 108.800 -0.107 0.000 3.411 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.186 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.186 20 G C 1.221 176.047 174.900 -0.123 0.000 1.766 20 G CA 0.664 45.705 45.100 -0.098 0.000 0.971 20 G HN 0.281 nan 8.290 nan 0.000 0.590 21 A N -0.547 122.136 122.820 -0.229 0.000 1.948 21 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 21 A C 1.782 179.288 177.584 -0.130 0.000 1.177 21 A CA 1.730 53.595 52.037 -0.288 0.000 0.636 21 A CB -0.527 18.061 19.000 -0.686 0.000 0.815 21 A HN 0.357 nan 8.150 nan 0.000 0.449 22 F N -0.859 119.083 119.950 -0.014 0.000 2.641 22 F HA 0.478 5.005 4.527 -0.000 0.000 0.302 22 F C 2.160 177.934 175.800 -0.044 0.000 1.098 22 F CA -0.790 57.188 58.000 -0.037 0.000 1.318 22 F CB -1.083 37.850 39.000 -0.111 0.000 1.035 22 F HN 0.244 nan 8.300 nan 0.000 0.551 23 A N 1.090 123.957 122.820 0.080 0.000 1.935 23 A HA -0.305 4.014 4.320 -0.000 0.000 0.224 23 A C 1.857 179.446 177.584 0.007 0.000 1.324 23 A CA 2.535 54.568 52.037 -0.006 0.000 0.686 23 A CB -0.689 18.290 19.000 -0.035 0.000 0.837 23 A HN 0.433 nan 8.150 nan 0.000 0.481 24 N N -0.670 118.053 118.700 0.038 0.000 2.275 24 N HA 0.101 4.841 4.740 -0.000 0.000 0.236 24 N C -0.903 174.636 175.510 0.048 0.000 1.154 24 N CA 0.231 53.302 53.050 0.035 0.000 0.866 24 N CB 0.696 39.199 38.487 0.027 0.000 1.093 24 N HN 0.385 nan 8.380 nan 0.000 0.515 25 T N 2.380 116.967 114.554 0.054 0.000 2.749 25 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 25 T C -2.602 172.054 174.700 -0.073 0.000 0.970 25 T CA -1.477 60.628 62.100 0.008 0.000 0.980 25 T CB 2.022 70.881 68.868 -0.015 0.000 0.924 25 T HN -0.018 nan 8.240 nan 0.000 0.456 26 P HA 0.276 nan 4.420 nan 0.000 0.276 26 P C 0.727 177.906 177.300 -0.203 0.000 1.230 26 P CA -0.387 62.656 63.100 -0.095 0.000 0.776 26 P CB 0.573 32.254 31.700 -0.032 0.000 0.888 27 A N 3.853 126.601 122.820 -0.120 0.000 1.971 27 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 27 A C 1.925 179.412 177.584 -0.163 0.000 1.182 27 A CA 2.081 54.026 52.037 -0.153 0.000 0.649 27 A CB -1.783 17.173 19.000 -0.074 0.000 0.818 27 A HN 0.804 nan 8.150 nan 0.000 0.458 28 H N -1.159 117.862 119.070 -0.082 0.000 2.491 28 H HA 0.023 4.579 4.556 -0.000 0.000 0.290 28 H C 1.532 176.831 175.328 -0.048 0.000 1.050 28 H CA 1.352 57.363 56.048 -0.062 0.000 1.309 28 H CB -0.357 29.384 29.762 -0.035 0.000 1.392 28 H HN 0.659 nan 8.280 nan 0.000 0.554 29 E N 0.843 120.638 120.200 -0.676 0.000 2.046 29 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 29 E C 2.524 179.035 176.600 -0.147 0.000 0.982 29 E CA 1.034 57.236 56.400 -0.331 0.000 0.800 29 E CB 0.131 29.715 29.700 -0.192 0.000 0.756 29 E HN 0.414 nan 8.360 nan 0.000 0.449 30 L N 0.066 121.032 121.223 -0.429 0.000 2.141 30 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 30 L C 2.534 179.258 176.870 -0.242 0.000 1.094 30 L CA 1.072 55.562 54.840 -0.584 0.000 0.763 30 L CB -0.731 40.809 42.059 -0.865 0.000 0.908 30 L HN 0.184 nan 8.230 nan 0.000 0.437 31 G N 0.233 108.929 108.800 -0.173 0.000 2.491 31 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 31 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 31 G C 1.815 176.694 174.900 -0.035 0.000 1.180 31 G CA 1.043 46.091 45.100 -0.088 0.000 0.774 31 G HN 0.456 nan 8.290 nan 0.000 0.562 32 A N 0.418 123.238 122.820 -0.001 0.000 1.873 32 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 32 A C 2.562 180.168 177.584 0.037 0.000 1.193 32 A CA 2.924 54.981 52.037 0.033 0.000 0.629 32 A CB -1.327 17.709 19.000 0.059 0.000 0.826 32 A HN 0.353 nan 8.150 nan 0.000 0.447 33 T N -0.393 114.203 114.554 0.071 0.000 2.635 33 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 33 T C 1.830 176.558 174.700 0.046 0.000 1.040 33 T CA 1.775 63.930 62.100 0.092 0.000 1.156 33 T CB -0.733 68.281 68.868 0.243 0.000 0.863 33 T HN 0.144 nan 8.240 nan 0.000 0.430 34 V N 1.152 121.076 119.914 0.016 0.000 2.343 34 V HA -0.136 3.983 4.120 -0.000 0.000 0.247 34 V C 2.408 178.506 176.094 0.006 0.000 1.051 34 V CA 1.429 63.731 62.300 0.002 0.000 1.036 34 V CB -0.620 31.185 31.823 -0.031 0.000 0.654 34 V HN 0.485 nan 8.190 nan 0.000 0.451 35 I N 0.136 120.705 120.570 -0.001 0.000 2.142 35 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 35 I C 2.465 178.588 176.117 0.010 0.000 1.078 35 I CA 1.849 63.148 61.300 -0.001 0.000 1.343 35 I CB -0.505 37.492 38.000 -0.006 0.000 1.046 35 I HN 0.292 nan 8.210 nan 0.000 0.405 36 S N 1.045 116.754 115.700 0.015 0.000 2.447 36 S HA -0.071 4.398 4.470 -0.000 0.000 0.233 36 S C 2.163 176.776 174.600 0.021 0.000 1.006 36 S CA 0.965 59.175 58.200 0.017 0.000 0.957 36 S CB -0.369 62.841 63.200 0.016 0.000 0.773 36 S HN 0.518 nan 8.310 nan 0.000 0.507 37 A N 2.301 125.137 122.820 0.025 0.000 1.855 37 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 37 A C 2.517 180.124 177.584 0.039 0.000 1.191 37 A CA 1.653 53.709 52.037 0.031 0.000 0.613 37 A CB -1.292 17.728 19.000 0.032 0.000 0.829 37 A HN 0.595 nan 8.150 nan 0.000 0.442 38 V N -1.614 118.324 119.914 0.040 0.000 2.324 38 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 38 V C 2.171 178.286 176.094 0.036 0.000 1.060 38 V CA 2.048 64.376 62.300 0.047 0.000 1.042 38 V CB -1.081 30.764 31.823 0.038 0.000 0.650 38 V HN 0.311 nan 8.190 nan 0.000 0.450 39 L N 0.480 121.718 121.223 0.025 0.000 1.994 39 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 39 L C 2.793 179.677 176.870 0.024 0.000 1.071 39 L CA 2.424 57.276 54.840 0.020 0.000 0.745 39 L CB -1.740 40.328 42.059 0.015 0.000 0.892 39 L HN 0.498 nan 8.230 nan 0.000 0.431 40 E N -0.323 119.892 120.200 0.024 0.000 2.021 40 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 40 E C 2.213 178.832 176.600 0.032 0.000 1.015 40 E CA 1.470 57.884 56.400 0.024 0.000 0.824 40 E CB -0.199 29.514 29.700 0.022 0.000 0.762 40 E HN 0.360 nan 8.360 nan 0.000 0.454 41 R N 0.100 120.626 120.500 0.043 0.000 2.165 41 R HA -0.241 4.099 4.340 -0.000 0.000 0.254 41 R C 2.217 178.547 176.300 0.051 0.000 1.153 41 R CA 1.598 57.733 56.100 0.059 0.000 0.971 41 R CB -0.387 29.967 30.300 0.089 0.000 0.878 41 R HN 0.191 nan 8.270 nan 0.000 0.449 42 A N -0.980 121.864 122.820 0.040 0.000 2.081 42 A HA 0.250 4.570 4.320 -0.000 0.000 0.214 42 A C 1.486 179.084 177.584 0.022 0.000 1.158 42 A CA 0.876 52.930 52.037 0.029 0.000 0.724 42 A CB 0.286 19.299 19.000 0.022 0.000 0.826 42 A HN 0.472 nan 8.150 nan 0.000 0.463 43 G N -1.567 107.246 108.800 0.022 0.000 2.134 43 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.209 43 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.209 43 G C -0.038 174.871 174.900 0.014 0.000 0.993 43 G CA 0.017 45.128 45.100 0.017 0.000 0.669 43 G HN 0.781 nan 8.290 nan 0.000 0.519 44 V N 0.750 120.673 119.914 0.015 0.000 2.532 44 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 44 V C 0.941 177.042 176.094 0.012 0.000 1.041 44 V CA -0.271 62.036 62.300 0.012 0.000 0.926 44 V CB 1.649 33.479 31.823 0.011 0.000 0.992 44 V HN 1.088 nan 8.190 nan 0.000 0.457 45 A N 3.234 126.060 122.820 0.010 0.000 2.371 45 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 45 A C 1.491 179.081 177.584 0.009 0.000 1.089 45 A CA 0.326 52.369 52.037 0.009 0.000 0.794 45 A CB 0.560 19.566 19.000 0.009 0.000 1.029 45 A HN 1.333 nan 8.150 nan 0.000 0.488 46 A N 2.061 124.886 122.820 0.009 0.000 1.917 46 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 46 A C 2.173 179.762 177.584 0.009 0.000 1.182 46 A CA 2.349 54.391 52.037 0.009 0.000 0.633 46 A CB -1.278 17.727 19.000 0.009 0.000 0.819 46 A HN 1.543 nan 8.150 nan 0.000 0.448 47 G N -0.969 107.837 108.800 0.009 0.000 2.498 47 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 47 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 47 G C 1.250 176.156 174.900 0.009 0.000 1.119 47 G CA 0.926 46.031 45.100 0.009 0.000 0.766 47 G HN 0.694 nan 8.290 nan 0.000 0.552 48 E N -0.649 119.556 120.200 0.009 0.000 2.474 48 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 48 E C 0.340 176.946 176.600 0.010 0.000 1.041 48 E CA -0.454 55.952 56.400 0.010 0.000 0.874 48 E CB 0.633 30.338 29.700 0.009 0.000 0.914 48 E HN 0.166 nan 8.360 nan 0.000 0.498 49 V N 2.002 121.921 119.914 0.010 0.000 2.637 49 V HA -0.047 4.073 4.120 -0.000 0.000 0.296 49 V C 0.741 176.844 176.094 0.015 0.000 1.046 49 V CA 0.522 62.828 62.300 0.010 0.000 1.066 49 V CB 1.193 33.020 31.823 0.006 0.000 0.968 49 V HN 0.210 nan 8.190 nan 0.000 0.483 50 N N 2.591 121.303 118.700 0.019 0.000 2.349 50 N HA 0.118 4.858 4.740 -0.000 0.000 0.180 50 N C 0.323 175.858 175.510 0.042 0.000 1.024 50 N CA 0.261 53.328 53.050 0.029 0.000 0.869 50 N CB 0.513 39.020 38.487 0.033 0.000 1.022 50 N HN 0.817 nan 8.380 nan 0.000 0.433 51 E N -0.299 119.925 120.200 0.040 0.000 2.412 51 E HA 0.434 4.784 4.350 -0.000 0.000 0.279 51 E C -1.900 174.697 176.600 -0.004 0.000 0.984 51 E CA -0.665 55.767 56.400 0.054 0.000 0.788 51 E CB 1.948 31.724 29.700 0.128 0.000 1.277 51 E HN -0.278 nan 8.360 nan 0.000 0.455 52 V N 4.052 123.942 119.914 -0.039 0.000 2.495 52 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 52 V C -0.417 175.496 176.094 -0.301 0.000 1.031 52 V CA -0.596 61.630 62.300 -0.124 0.000 0.871 52 V CB 1.481 33.255 31.823 -0.082 0.000 0.988 52 V HN 0.548 nan 8.190 nan 0.000 0.432 53 I N 6.407 126.728 120.570 -0.416 0.000 2.411 53 I HA 0.503 4.673 4.170 -0.000 0.000 0.284 53 I C -0.964 174.851 176.117 -0.504 0.000 1.012 53 I CA -0.340 60.498 61.300 -0.771 0.000 1.119 53 I CB 1.429 38.928 38.000 -0.835 0.000 1.261 53 I HN 0.329 nan 8.210 nan 0.000 0.448 54 L N 5.365 126.324 121.223 -0.441 0.000 2.356 54 L HA 0.638 4.978 4.340 -0.000 0.000 0.277 54 L C 0.606 177.344 176.870 -0.221 0.000 0.996 54 L CA -0.604 54.078 54.840 -0.263 0.000 0.822 54 L CB 2.109 44.067 42.059 -0.167 0.000 1.256 54 L HN 0.626 nan 8.230 nan 0.000 0.413 55 G N 1.739 110.435 108.800 -0.173 0.000 2.444 55 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 55 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 55 G C -0.997 173.850 174.900 -0.088 0.000 1.203 55 G CA -0.064 44.966 45.100 -0.115 0.000 0.835 55 G HN 0.622 nan 8.290 nan 0.000 0.543 56 Q N 0.978 120.740 119.800 -0.063 0.000 2.507 56 Q HA 0.200 4.540 4.340 -0.000 0.000 0.242 56 Q C -0.844 175.134 176.000 -0.038 0.000 0.911 56 Q CA -0.658 55.113 55.803 -0.054 0.000 1.019 56 Q CB 1.681 30.392 28.738 -0.045 0.000 1.523 56 Q HN 0.316 nan 8.270 nan 0.000 0.459 57 V N 3.992 123.878 119.914 -0.046 0.000 3.307 57 V HA 0.155 4.275 4.120 -0.000 0.000 0.253 57 V C 0.511 176.585 176.094 -0.033 0.000 1.149 57 V CA 0.629 62.906 62.300 -0.038 0.000 1.112 57 V CB 0.345 32.137 31.823 -0.053 0.000 0.777 57 V HN 0.662 nan 8.190 nan 0.000 0.464 58 L N 2.538 123.741 121.223 -0.033 0.000 2.556 58 L HA 0.352 4.691 4.340 -0.000 0.000 0.243 58 L C -1.904 174.962 176.870 -0.007 0.000 1.331 58 L CA -0.633 54.194 54.840 -0.022 0.000 0.927 58 L CB 1.658 43.700 42.059 -0.028 0.000 1.219 58 L HN 0.102 nan 8.230 nan 0.000 0.490 59 P HA 0.106 nan 4.420 nan 0.000 0.261 59 P C 0.577 177.887 177.300 0.015 0.000 1.268 59 P CA -0.002 63.104 63.100 0.009 0.000 0.833 59 P CB 0.599 32.302 31.700 0.006 0.000 1.231 60 A N 0.767 123.595 122.820 0.014 0.000 2.567 60 A HA 0.365 4.685 4.320 -0.000 0.000 0.240 60 A C 1.624 179.225 177.584 0.030 0.000 1.053 60 A CA 0.988 53.037 52.037 0.020 0.000 0.755 60 A CB -1.178 17.835 19.000 0.021 0.000 0.978 60 A HN 0.395 nan 8.150 nan 0.000 0.507 61 G N 1.519 110.337 108.800 0.030 0.000 2.205 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 61 G C 0.806 175.726 174.900 0.034 0.000 0.980 61 G CA 0.959 46.079 45.100 0.034 0.000 0.632 61 G HN 0.993 nan 8.290 nan 0.000 0.533 62 E N 0.568 120.787 120.200 0.033 0.000 2.482 62 E HA 0.392 4.741 4.350 -0.000 0.000 0.196 62 E C 1.424 178.026 176.600 0.004 0.000 1.047 62 E CA 1.172 57.596 56.400 0.040 0.000 0.869 62 E CB -0.238 29.498 29.700 0.061 0.000 0.836 62 E HN 1.825 nan 8.360 nan 0.000 0.520 63 G N 0.522 109.320 108.800 -0.003 0.000 2.661 63 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.685 63 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.685 63 G C -0.943 173.939 174.900 -0.031 0.000 1.298 63 G CA -0.477 44.610 45.100 -0.021 0.000 0.855 63 G HN 0.256 nan 8.290 nan 0.000 0.560 64 Q N 0.195 119.976 119.800 -0.031 0.000 2.283 64 Q HA 0.147 4.487 4.340 -0.000 0.000 0.301 64 Q C 1.069 177.048 176.000 -0.035 0.000 1.063 64 Q CA 0.687 56.475 55.803 -0.025 0.000 0.952 64 Q CB 0.205 28.931 28.738 -0.021 0.000 1.166 64 Q HN 0.889 nan 8.270 nan 0.000 0.381 65 N N 3.627 122.320 118.700 -0.013 0.000 2.750 65 N HA -0.180 4.560 4.740 -0.000 0.000 0.307 65 N C -2.331 173.159 175.510 -0.033 0.000 1.174 65 N CA -0.022 53.026 53.050 -0.003 0.000 0.751 65 N CB 0.161 38.659 38.487 0.019 0.000 1.005 65 N HN 0.363 nan 8.380 nan 0.000 0.570 66 P HA 0.003 nan 4.420 nan 0.000 0.226 66 P C 0.925 178.210 177.300 -0.025 0.000 1.153 66 P CA 1.366 64.432 63.100 -0.057 0.000 0.777 66 P CB 0.091 31.788 31.700 -0.004 0.000 0.794 67 A N 0.280 123.088 122.820 -0.021 0.000 1.898 67 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 67 A C 2.413 179.983 177.584 -0.022 0.000 1.181 67 A CA 1.681 53.697 52.037 -0.034 0.000 0.620 67 A CB -0.992 17.968 19.000 -0.068 0.000 0.819 67 A HN -0.007 nan 8.150 nan 0.000 0.442 68 R N 0.179 120.671 120.500 -0.014 0.000 2.092 68 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 68 R C 2.160 178.441 176.300 -0.030 0.000 1.119 68 R CA 2.060 58.155 56.100 -0.009 0.000 0.970 68 R CB -0.763 29.540 30.300 0.005 0.000 0.864 68 R HN 0.696 nan 8.270 nan 0.000 0.440 69 Q N -0.599 119.153 119.800 -0.080 0.000 2.084 69 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 69 Q C 2.089 178.091 176.000 0.003 0.000 0.978 69 Q CA 1.755 57.473 55.803 -0.141 0.000 0.844 69 Q CB -0.239 28.218 28.738 -0.470 0.000 0.898 69 Q HN 0.450 nan 8.270 nan 0.000 0.426 70 A N 1.302 124.160 122.820 0.064 0.000 1.858 70 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 70 A C 2.342 179.957 177.584 0.052 0.000 1.190 70 A CA 1.688 53.789 52.037 0.106 0.000 0.617 70 A CB -0.982 18.053 19.000 0.057 0.000 0.827 70 A HN 0.404 nan 8.150 nan 0.000 0.443 71 A N -0.685 122.146 122.820 0.019 0.000 1.865 71 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 71 A C 2.235 179.830 177.584 0.018 0.000 1.191 71 A CA 2.272 54.315 52.037 0.011 0.000 0.623 71 A CB -0.569 18.433 19.000 0.003 0.000 0.826 71 A HN 0.442 nan 8.150 nan 0.000 0.444 72 M N -0.458 119.152 119.600 0.017 0.000 2.065 72 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 72 M C 2.162 178.479 176.300 0.029 0.000 1.069 72 M CA 2.136 57.446 55.300 0.017 0.000 1.110 72 M CB -1.269 31.336 32.600 0.008 0.000 1.328 72 M HN 0.560 nan 8.290 nan 0.000 0.405 73 K N 0.104 120.535 120.400 0.050 0.000 2.113 73 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 73 K C 1.621 178.248 176.600 0.045 0.000 1.047 73 K CA 1.569 57.895 56.287 0.065 0.000 0.928 73 K CB -0.045 32.531 32.500 0.125 0.000 0.716 73 K HN 0.295 nan 8.250 nan 0.000 0.446 74 A N -0.284 122.560 122.820 0.039 0.000 2.235 74 A HA 0.168 4.488 4.320 -0.000 0.000 0.208 74 A C 1.349 178.944 177.584 0.018 0.000 1.172 74 A CA 1.029 53.082 52.037 0.026 0.000 0.786 74 A CB -0.318 18.696 19.000 0.023 0.000 0.804 74 A HN 0.597 nan 8.150 nan 0.000 0.479 75 G N -1.831 106.980 108.800 0.018 0.000 2.213 75 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 75 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 75 G C 0.268 175.175 174.900 0.012 0.000 0.991 75 G CA -0.030 45.078 45.100 0.013 0.000 0.629 75 G HN 0.800 nan 8.290 nan 0.000 0.517 76 V N 4.200 124.121 119.914 0.012 0.000 2.493 76 V HA 0.292 4.412 4.120 -0.000 0.000 0.292 76 V C -0.718 175.383 176.094 0.011 0.000 1.016 76 V CA -0.376 61.930 62.300 0.010 0.000 1.097 76 V CB 0.536 32.364 31.823 0.008 0.000 0.947 76 V HN 0.341 nan 8.190 nan 0.000 0.479 77 P HA 0.034 nan 4.420 nan 0.000 0.271 77 P C 0.602 177.909 177.300 0.011 0.000 1.233 77 P CA -0.314 62.792 63.100 0.010 0.000 0.789 77 P CB 0.426 32.132 31.700 0.009 0.000 0.951 78 Q N -0.245 119.561 119.800 0.010 0.000 2.508 78 Q HA -0.171 4.169 4.340 -0.000 0.000 0.214 78 Q C 1.585 177.593 176.000 0.012 0.000 0.979 78 Q CA 1.221 57.030 55.803 0.010 0.000 0.911 78 Q CB -0.369 28.374 28.738 0.008 0.000 0.969 78 Q HN 0.502 nan 8.270 nan 0.000 0.504 79 E N 0.849 121.056 120.200 0.013 0.000 2.158 79 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 79 E C 0.398 177.010 176.600 0.019 0.000 0.982 79 E CA 0.465 56.874 56.400 0.014 0.000 0.823 79 E CB 0.158 29.865 29.700 0.012 0.000 0.766 79 E HN 0.495 nan 8.360 nan 0.000 0.468 80 A N 0.527 123.360 122.820 0.021 0.000 2.292 80 A HA 0.300 4.620 4.320 -0.000 0.000 0.265 80 A C 0.443 178.051 177.584 0.040 0.000 1.133 80 A CA 0.192 52.247 52.037 0.029 0.000 0.807 80 A CB 0.427 19.442 19.000 0.026 0.000 1.102 80 A HN 0.274 nan 8.150 nan 0.000 0.502 81 T N -3.076 111.514 114.554 0.061 0.000 2.907 81 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 81 T C -0.486 174.283 174.700 0.115 0.000 1.066 81 T CA -0.124 62.028 62.100 0.087 0.000 1.012 81 T CB 1.726 70.660 68.868 0.110 0.000 1.184 81 T HN 2.013 nan 8.240 nan 0.000 0.522 82 A N 0.993 123.904 122.820 0.150 0.000 2.549 82 A HA 0.817 5.137 4.320 -0.000 0.000 0.297 82 A C -1.763 175.968 177.584 0.246 0.000 1.061 82 A CA -1.060 51.050 52.037 0.122 0.000 0.690 82 A CB 1.461 20.479 19.000 0.030 0.000 1.287 82 A HN 1.120 nan 8.150 nan 0.000 0.402 83 W N 0.800 122.087 121.300 -0.020 0.000 3.213 83 W HA 0.696 5.356 4.660 -0.000 0.000 0.318 83 W C -0.369 176.136 176.519 -0.023 0.000 1.248 83 W CA -0.946 56.386 57.345 -0.022 0.000 1.187 83 W CB 0.920 30.367 29.460 -0.022 0.000 1.403 83 W HN 1.213 nan 8.180 nan 0.000 0.556 84 G N 1.706 110.602 108.800 0.159 0.000 2.441 84 G HA2 0.825 4.785 3.960 -0.000 0.000 0.334 84 G HA3 0.825 4.785 3.960 -0.000 0.000 0.334 84 G C -1.151 173.846 174.900 0.161 0.000 1.161 84 G CA -1.062 44.053 45.100 0.025 0.000 0.935 84 G HN 0.624 nan 8.290 nan 0.000 0.488 85 M N -0.119 119.507 119.600 0.044 0.000 2.465 85 M HA 0.582 5.062 4.480 -0.000 0.000 0.284 85 M C -1.576 174.748 176.300 0.041 0.000 1.212 85 M CA -1.047 54.323 55.300 0.116 0.000 0.910 85 M CB 2.344 35.044 32.600 0.165 0.000 1.725 85 M HN 0.347 nan 8.290 nan 0.000 0.477 86 N N 1.245 119.982 118.700 0.061 0.000 2.399 86 N HA 0.431 5.171 4.740 -0.000 0.000 0.284 86 N C -1.726 173.810 175.510 0.044 0.000 1.025 86 N CA -0.129 52.941 53.050 0.033 0.000 0.885 86 N CB 2.106 40.606 38.487 0.023 0.000 1.339 86 N HN 0.948 nan 8.380 nan 0.000 0.487 87 Q N 5.338 125.159 119.800 0.036 0.000 2.215 87 Q HA 0.340 4.680 4.340 -0.000 0.000 0.337 87 Q C 0.244 176.269 176.000 0.042 0.000 0.887 87 Q CA -0.316 55.518 55.803 0.051 0.000 1.134 87 Q CB -0.031 28.747 28.738 0.066 0.000 1.303 87 Q HN 0.789 nan 8.270 nan 0.000 0.421 88 L N -1.681 119.556 121.223 0.023 0.000 6.032 88 L HA -0.533 3.806 4.340 -0.000 0.000 0.053 88 L C 1.357 178.228 176.870 0.002 0.000 2.286 88 L CA 1.663 56.508 54.840 0.009 0.000 1.682 88 L CB -1.521 40.554 42.059 0.028 0.000 2.737 88 L HN 0.514 nan 8.230 nan 0.000 0.986 89 C N 0.019 119.334 119.300 0.025 0.000 2.410 89 C HA -0.071 4.388 4.460 -0.000 0.000 0.281 89 C C 2.293 177.319 174.990 0.061 0.000 1.318 89 C CA 0.753 59.799 59.018 0.046 0.000 1.776 89 C CB -1.778 26.049 27.740 0.146 0.000 1.942 89 C HN 0.857 nan 8.230 nan 0.000 0.508 90 G N 0.480 109.317 108.800 0.062 0.000 2.712 90 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.212 90 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.212 90 G C 1.545 176.466 174.900 0.034 0.000 1.142 90 G CA 0.771 45.911 45.100 0.067 0.000 0.789 90 G HN 0.555 nan 8.290 nan 0.000 0.535 91 S N 1.190 116.896 115.700 0.011 0.000 2.368 91 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 91 S C 2.523 177.097 174.600 -0.045 0.000 1.044 91 S CA 1.454 59.643 58.200 -0.018 0.000 1.062 91 S CB -0.818 62.363 63.200 -0.032 0.000 0.931 91 S HN 0.490 nan 8.310 nan 0.000 0.440 92 G N 1.325 110.100 108.800 -0.041 0.000 2.440 92 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 92 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 92 G C 1.390 176.264 174.900 -0.043 0.000 1.154 92 G CA 0.963 46.033 45.100 -0.051 0.000 0.767 92 G HN 0.385 nan 8.290 nan 0.000 0.552 93 L N 0.276 121.493 121.223 -0.011 0.000 2.072 93 L HA 0.228 4.568 4.340 -0.000 0.000 0.205 93 L C 2.704 179.546 176.870 -0.047 0.000 1.079 93 L CA 1.508 56.346 54.840 -0.004 0.000 0.752 93 L CB -0.601 41.486 42.059 0.047 0.000 0.906 93 L HN 0.126 nan 8.230 nan 0.000 0.436 94 R N 0.452 120.926 120.500 -0.044 0.000 2.096 94 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 94 R C 2.160 178.352 176.300 -0.180 0.000 1.139 94 R CA 1.872 57.910 56.100 -0.105 0.000 0.952 94 R CB -1.157 29.123 30.300 -0.034 0.000 0.854 94 R HN 0.473 nan 8.270 nan 0.000 0.436 95 A N -0.493 122.235 122.820 -0.153 0.000 1.940 95 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 95 A C 2.402 179.864 177.584 -0.203 0.000 1.176 95 A CA 1.883 53.793 52.037 -0.211 0.000 0.631 95 A CB -0.712 18.147 19.000 -0.236 0.000 0.814 95 A HN 0.197 nan 8.150 nan 0.000 0.446 96 V N -0.397 119.419 119.914 -0.164 0.000 2.358 96 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 96 V C 3.022 178.998 176.094 -0.198 0.000 1.047 96 V CA 1.887 64.102 62.300 -0.143 0.000 1.035 96 V CB -1.113 30.657 31.823 -0.089 0.000 0.658 96 V HN 0.623 nan 8.190 nan 0.000 0.452 97 A N -0.358 122.275 122.820 -0.312 0.000 1.969 97 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 97 A C 2.170 179.465 177.584 -0.481 0.000 1.169 97 A CA 1.536 53.238 52.037 -0.560 0.000 0.635 97 A CB -0.445 17.913 19.000 -1.069 0.000 0.810 97 A HN 0.512 nan 8.150 nan 0.000 0.445 98 L N -0.798 120.225 121.223 -0.332 0.000 2.056 98 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 98 L C 2.750 179.593 176.870 -0.046 0.000 1.078 98 L CA 1.159 55.918 54.840 -0.135 0.000 0.749 98 L CB -0.602 41.488 42.059 0.052 0.000 0.901 98 L HN 0.438 nan 8.230 nan 0.000 0.433 99 G N -0.741 108.012 108.800 -0.079 0.000 2.448 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 99 G C 1.615 176.490 174.900 -0.041 0.000 1.135 99 G CA 0.325 45.404 45.100 -0.034 0.000 0.784 99 G HN 0.155 nan 8.290 nan 0.000 0.543 100 M N 0.635 120.184 119.600 -0.085 0.000 2.159 100 M HA -0.072 4.407 4.480 -0.000 0.000 0.263 100 M C 2.366 178.647 176.300 -0.032 0.000 1.063 100 M CA 1.511 56.774 55.300 -0.061 0.000 1.110 100 M CB -0.721 31.829 32.600 -0.083 0.000 1.374 100 M HN 0.347 nan 8.290 nan 0.000 0.411 101 Q N -0.319 119.452 119.800 -0.049 0.000 2.079 101 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 101 Q C 2.006 178.017 176.000 0.019 0.000 0.974 101 Q CA 1.259 57.059 55.803 -0.004 0.000 0.840 101 Q CB -0.259 28.472 28.738 -0.012 0.000 0.898 101 Q HN 0.539 nan 8.270 nan 0.000 0.430 102 Q N 0.582 120.399 119.800 0.029 0.000 2.112 102 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 102 Q C 2.096 178.113 176.000 0.030 0.000 0.987 102 Q CA 1.392 57.221 55.803 0.044 0.000 0.858 102 Q CB -0.347 28.435 28.738 0.075 0.000 0.905 102 Q HN 0.397 nan 8.270 nan 0.000 0.420 103 I N 0.658 121.240 120.570 0.021 0.000 2.233 103 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 103 I C 2.297 178.425 176.117 0.019 0.000 1.093 103 I CA 1.203 62.513 61.300 0.017 0.000 1.380 103 I CB -0.603 37.404 38.000 0.012 0.000 1.067 103 I HN 0.075 nan 8.210 nan 0.000 0.413 104 A N 0.064 122.897 122.820 0.022 0.000 1.978 104 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 104 A C 2.361 179.962 177.584 0.027 0.000 1.170 104 A CA 2.418 54.471 52.037 0.027 0.000 0.636 104 A CB -1.310 17.713 19.000 0.038 0.000 0.810 104 A HN 0.526 nan 8.150 nan 0.000 0.448 105 T N -4.399 110.170 114.554 0.025 0.000 3.129 105 T HA 0.393 4.743 4.350 -0.000 0.000 0.251 105 T C 1.241 175.952 174.700 0.017 0.000 1.117 105 T CA 1.050 63.163 62.100 0.022 0.000 1.034 105 T CB -0.167 68.714 68.868 0.021 0.000 0.968 105 T HN 1.780 nan 8.240 nan 0.000 0.526 106 G N 1.349 110.160 108.800 0.017 0.000 2.198 106 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 106 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 106 G C 0.336 175.245 174.900 0.014 0.000 1.042 106 G CA 0.243 45.352 45.100 0.015 0.000 0.791 106 G HN 0.524 nan 8.290 nan 0.000 0.502 107 D N -0.205 120.206 120.400 0.017 0.000 2.327 107 D HA 0.445 5.085 4.640 -0.000 0.000 0.205 107 D C 1.382 177.695 176.300 0.022 0.000 0.989 107 D CA 1.446 55.456 54.000 0.017 0.000 0.873 107 D CB 0.589 41.399 40.800 0.016 0.000 0.955 107 D HN 1.004 nan 8.370 nan 0.000 0.515 108 A N -0.881 121.953 122.820 0.024 0.000 2.602 108 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 108 A C 0.214 177.810 177.584 0.020 0.000 1.114 108 A CA -0.377 51.675 52.037 0.026 0.000 0.683 108 A CB 1.330 20.351 19.000 0.036 0.000 1.281 108 A HN -0.103 nan 8.150 nan 0.000 0.416 109 S N -0.587 115.124 115.700 0.018 0.000 2.641 109 S HA 0.397 4.867 4.470 -0.000 0.000 0.239 109 S C 0.225 174.832 174.600 0.012 0.000 1.081 109 S CA 0.473 58.681 58.200 0.014 0.000 0.904 109 S CB 0.147 63.354 63.200 0.012 0.000 0.803 109 S HN 0.541 nan 8.310 nan 0.000 0.510 110 I N 2.927 123.504 120.570 0.012 0.000 2.478 110 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 110 I C -1.441 174.680 176.117 0.006 0.000 1.042 110 I CA -0.525 60.780 61.300 0.008 0.000 1.067 110 I CB 1.838 39.842 38.000 0.007 0.000 1.233 110 I HN 0.071 nan 8.210 nan 0.000 0.431 111 I N 6.361 126.930 120.570 -0.002 0.000 2.740 111 I HA 0.472 4.642 4.170 -0.000 0.000 0.303 111 I C -0.157 175.943 176.117 -0.029 0.000 1.044 111 I CA -0.985 60.308 61.300 -0.013 0.000 1.064 111 I CB 2.310 40.300 38.000 -0.017 0.000 1.249 111 I HN 0.106 nan 8.210 nan 0.000 0.433 112 V N 3.915 123.803 119.914 -0.044 0.000 2.417 112 V HA 0.809 4.929 4.120 -0.000 0.000 0.291 112 V C 0.099 176.136 176.094 -0.095 0.000 1.024 112 V CA -0.401 61.868 62.300 -0.053 0.000 0.861 112 V CB 1.458 33.258 31.823 -0.039 0.000 0.985 112 V HN 0.930 nan 8.190 nan 0.000 0.436 113 A N 3.541 126.304 122.820 -0.095 0.000 2.515 113 A HA 1.048 5.368 4.320 -0.000 0.000 0.298 113 A C 0.082 177.597 177.584 -0.115 0.000 1.059 113 A CA 0.134 52.086 52.037 -0.141 0.000 0.698 113 A CB 2.149 21.060 19.000 -0.148 0.000 1.289 113 A HN 1.472 nan 8.150 nan 0.000 0.404 114 G N -0.562 108.153 108.800 -0.142 0.000 2.564 114 G HA2 0.653 4.613 3.960 -0.000 0.000 0.139 114 G HA3 0.653 4.613 3.960 -0.000 0.000 0.139 114 G C -0.158 174.670 174.900 -0.119 0.000 1.147 114 G CA 0.448 45.486 45.100 -0.103 0.000 1.031 114 G HN 2.174 nan 8.290 nan 0.000 0.482 115 G N -0.631 108.111 108.800 -0.096 0.000 2.698 115 G HA2 0.751 4.711 3.960 -0.000 0.000 0.293 115 G HA3 0.751 4.711 3.960 -0.000 0.000 0.293 115 G C -0.723 174.119 174.900 -0.096 0.000 1.437 115 G CA -0.001 45.040 45.100 -0.099 0.000 0.852 115 G HN 1.306 nan 8.290 nan 0.000 0.499 116 M N -0.371 119.170 119.600 -0.098 0.000 2.575 116 M HA 0.947 5.427 4.480 -0.000 0.000 0.284 116 M C -1.260 174.981 176.300 -0.098 0.000 1.253 116 M CA -1.076 54.159 55.300 -0.109 0.000 0.861 116 M CB 2.802 35.336 32.600 -0.110 0.000 1.733 116 M HN 0.492 nan 8.290 nan 0.000 0.462 117 E N 0.274 120.409 120.200 -0.108 0.000 2.478 117 E HA 0.437 4.787 4.350 -0.000 0.000 0.293 117 E C -2.062 174.493 176.600 -0.075 0.000 1.011 117 E CA -0.124 56.224 56.400 -0.086 0.000 0.834 117 E CB 2.324 31.966 29.700 -0.098 0.000 1.226 117 E HN 0.720 nan 8.360 nan 0.000 0.419 118 S N 4.758 120.433 115.700 -0.041 0.000 2.653 118 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 118 S C 0.463 175.089 174.600 0.044 0.000 1.221 118 S CA -0.401 57.797 58.200 -0.004 0.000 1.149 118 S CB 0.203 63.397 63.200 -0.009 0.000 1.029 118 S HN 0.670 nan 8.310 nan 0.000 0.481 119 M N 2.146 121.796 119.600 0.084 0.000 2.419 119 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 119 M C 2.097 178.610 176.300 0.355 0.000 1.082 119 M CA 0.744 56.124 55.300 0.134 0.000 1.119 119 M CB -0.246 32.366 32.600 0.020 0.000 1.398 119 M HN 0.525 nan 8.290 nan 0.000 0.453 120 S N 0.543 116.430 115.700 0.312 0.000 2.368 120 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 120 S C 1.719 176.366 174.600 0.078 0.000 1.030 120 S CA 1.091 59.372 58.200 0.136 0.000 0.999 120 S CB -0.080 63.119 63.200 -0.002 0.000 0.844 120 S HN 0.419 nan 8.310 nan 0.000 0.459 121 M N 1.157 120.803 119.600 0.076 0.000 2.628 121 M HA 0.277 4.757 4.480 -0.000 0.000 0.232 121 M C 0.625 176.966 176.300 0.069 0.000 1.128 121 M CA -0.156 55.179 55.300 0.057 0.000 1.040 121 M CB -1.459 31.165 32.600 0.040 0.000 1.608 121 M HN 0.137 nan 8.290 nan 0.000 0.507 122 A N 2.653 125.525 122.820 0.087 0.000 2.454 122 A HA 0.445 4.765 4.320 -0.000 0.000 0.260 122 A C -2.089 175.536 177.584 0.069 0.000 1.106 122 A CA -0.814 51.260 52.037 0.061 0.000 0.780 122 A CB -0.530 18.498 19.000 0.046 0.000 1.044 122 A HN 0.147 nan 8.150 nan 0.000 0.498 123 P HA 0.495 nan 4.420 nan 0.000 0.284 123 P C -0.825 176.520 177.300 0.076 0.000 1.292 123 P CA -0.378 62.783 63.100 0.103 0.000 0.800 123 P CB 0.502 32.255 31.700 0.089 0.000 1.188 124 H N -1.675 117.429 119.070 0.057 0.000 2.472 124 H HA 0.584 5.141 4.556 0.000 0.000 0.338 124 H C -0.031 175.336 175.328 0.066 0.000 1.133 124 H CA -0.232 55.853 56.048 0.061 0.000 1.216 124 H CB 0.583 30.379 29.762 0.057 0.000 1.497 124 H HN 0.611 nan 8.280 nan 0.000 0.500 125 C N 0.835 120.248 119.300 0.189 0.000 3.236 125 C HA 1.007 5.467 4.460 -0.000 0.000 0.312 125 C C -0.768 174.326 174.990 0.173 0.000 1.374 125 C CA -0.760 58.348 59.018 0.151 0.000 1.455 125 C CB 0.882 28.683 27.740 0.101 0.000 1.834 125 C HN 1.011 nan 8.230 nan 0.000 0.460 126 A N 0.265 123.184 122.820 0.165 0.000 2.547 126 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 126 A C -1.207 176.446 177.584 0.115 0.000 1.056 126 A CA -0.241 51.901 52.037 0.174 0.000 0.688 126 A CB 0.861 20.020 19.000 0.265 0.000 1.282 126 A HN 1.301 nan 8.150 nan 0.000 0.400 127 H N 2.926 121.990 119.070 -0.009 0.000 2.723 127 H HA 0.535 5.091 4.556 -0.000 0.000 0.294 127 H C -0.834 174.426 175.328 -0.112 0.000 1.079 127 H CA -0.108 55.914 56.048 -0.043 0.000 1.411 127 H CB 0.679 30.422 29.762 -0.032 0.000 1.439 127 H HN 0.533 nan 8.280 nan 0.000 0.474 128 L N 5.388 126.322 121.223 -0.481 0.000 3.333 128 L HA 0.215 4.555 4.340 -0.000 0.000 0.299 128 L C 2.032 178.682 176.870 -0.368 0.000 1.256 128 L CA -0.121 54.456 54.840 -0.438 0.000 1.037 128 L CB 0.295 42.196 42.059 -0.263 0.000 1.423 128 L HN 0.581 nan 8.230 nan 0.000 0.605 129 R N 0.496 120.723 120.500 -0.455 0.000 2.092 129 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 129 R C 2.135 178.323 176.300 -0.188 0.000 1.119 129 R CA 1.446 57.419 56.100 -0.211 0.000 0.970 129 R CB -0.250 30.016 30.300 -0.058 0.000 0.864 129 R HN 0.351 nan 8.270 nan 0.000 0.440 130 G N 0.322 108.970 108.800 -0.253 0.000 2.650 130 G HA2 0.203 4.162 3.960 -0.000 0.000 0.214 130 G HA3 0.203 4.162 3.960 -0.000 0.000 0.214 130 G C 0.513 175.323 174.900 -0.149 0.000 1.136 130 G CA 0.405 45.415 45.100 -0.151 0.000 0.789 130 G HN 0.585 nan 8.290 nan 0.000 0.536 131 G N -1.637 107.042 108.800 -0.202 0.000 2.787 131 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.685 131 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.685 131 G C -0.650 174.134 174.900 -0.193 0.000 1.437 131 G CA -0.388 44.605 45.100 -0.178 0.000 0.872 131 G HN 0.829 nan 8.290 nan 0.000 0.566 132 V N 3.273 123.075 119.914 -0.186 0.000 2.284 132 V HA 0.293 4.412 4.120 -0.000 0.000 0.274 132 V C 1.239 177.303 176.094 -0.051 0.000 1.023 132 V CA -0.514 61.697 62.300 -0.147 0.000 0.808 132 V CB 1.265 32.952 31.823 -0.227 0.000 1.035 132 V HN 0.790 nan 8.190 nan 0.000 0.445 133 K N 3.116 123.496 120.400 -0.034 0.000 2.097 133 K HA 0.053 4.373 4.320 -0.000 0.000 0.206 133 K C 0.452 177.059 176.600 0.012 0.000 1.049 133 K CA 1.276 57.556 56.287 -0.010 0.000 0.933 133 K CB 0.208 32.703 32.500 -0.009 0.000 0.717 133 K HN 0.609 nan 8.250 nan 0.000 0.442 134 M N -1.352 118.262 119.600 0.024 0.000 2.365 134 M HA 0.405 4.885 4.480 -0.000 0.000 0.287 134 M C -1.294 175.038 176.300 0.054 0.000 1.154 134 M CA 0.206 55.528 55.300 0.036 0.000 0.941 134 M CB 2.480 35.094 32.600 0.024 0.000 1.704 134 M HN 0.340 nan 8.290 nan 0.000 0.479 135 G N 2.406 111.244 108.800 0.064 0.000 2.663 135 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 135 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 135 G C -1.744 173.227 174.900 0.119 0.000 1.288 135 G CA -0.788 44.356 45.100 0.074 0.000 0.836 135 G HN 0.765 nan 8.290 nan 0.000 0.584 136 D N -0.110 120.344 120.400 0.089 0.000 2.372 136 D HA 0.616 5.256 4.640 -0.000 0.000 0.243 136 D C 0.502 176.899 176.300 0.162 0.000 1.121 136 D CA 0.795 54.834 54.000 0.066 0.000 0.898 136 D CB 0.784 41.591 40.800 0.012 0.000 1.202 136 D HN 0.680 nan 8.370 nan 0.000 0.428 137 F N -1.481 118.477 119.950 0.014 0.000 2.603 137 F HA 0.555 5.082 4.527 0.000 0.000 0.317 137 F C -0.418 175.399 175.800 0.027 0.000 1.066 137 F CA -1.235 56.776 58.000 0.019 0.000 0.941 137 F CB 1.229 40.237 39.000 0.013 0.000 1.291 137 F HN -0.126 nan 8.300 nan 0.000 0.472 138 K N 2.622 123.139 120.400 0.195 0.000 2.143 138 K HA 0.422 4.742 4.320 -0.000 0.000 0.272 138 K C -0.750 175.939 176.600 0.148 0.000 1.001 138 K CA -0.807 55.534 56.287 0.090 0.000 0.915 138 K CB 1.256 33.825 32.500 0.114 0.000 1.047 138 K HN 0.592 nan 8.250 nan 0.000 0.458 139 M N 3.794 123.437 119.600 0.071 0.000 2.129 139 M HA 0.275 4.755 4.480 -0.000 0.000 0.348 139 M C -0.458 175.979 176.300 0.229 0.000 1.116 139 M CA -0.919 54.477 55.300 0.159 0.000 1.022 139 M CB 0.749 33.400 32.600 0.084 0.000 1.599 139 M HN 0.403 nan 8.290 nan 0.000 0.449 140 I N 3.092 123.783 120.570 0.202 0.000 2.371 140 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 140 I C 0.737 176.862 176.117 0.013 0.000 1.028 140 I CA -0.150 61.226 61.300 0.127 0.000 1.345 140 I CB 0.411 38.461 38.000 0.082 0.000 1.407 140 I HN 0.463 nan 8.210 nan 0.000 0.501 141 D N 4.917 125.234 120.400 -0.137 0.000 2.349 141 D HA -0.053 4.587 4.640 -0.000 0.000 0.266 141 D C 1.367 177.514 176.300 -0.254 0.000 1.293 141 D CA 0.215 53.867 54.000 -0.579 0.000 0.926 141 D CB 0.953 41.553 40.800 -0.333 0.000 1.090 141 D HN 0.743 nan 8.370 nan 0.000 0.502 142 T N 1.235 115.674 114.554 -0.191 0.000 2.962 142 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 142 T C 1.873 176.525 174.700 -0.080 0.000 1.088 142 T CA 0.641 62.688 62.100 -0.088 0.000 1.127 142 T CB -0.173 68.670 68.868 -0.041 0.000 0.883 142 T HN 0.516 nan 8.240 nan 0.000 0.493 143 M N 0.194 119.739 119.600 -0.093 0.000 2.319 143 M HA 0.113 4.593 4.480 -0.000 0.000 0.265 143 M C 1.814 178.060 176.300 -0.091 0.000 1.068 143 M CA 1.396 56.650 55.300 -0.076 0.000 1.118 143 M CB -0.191 32.372 32.600 -0.061 0.000 1.395 143 M HN 0.242 nan 8.290 nan 0.000 0.435 144 I N 0.048 120.567 120.570 -0.084 0.000 2.480 144 I HA -0.170 3.999 4.170 -0.000 0.000 0.251 144 I C 2.243 178.314 176.117 -0.076 0.000 1.124 144 I CA 0.823 62.081 61.300 -0.069 0.000 1.444 144 I CB -0.484 37.510 38.000 -0.011 0.000 1.098 144 I HN 0.276 nan 8.210 nan 0.000 0.428 145 K N 1.616 121.979 120.400 -0.062 0.000 1.991 145 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 145 K C 1.486 178.044 176.600 -0.071 0.000 1.045 145 K CA 1.709 57.963 56.287 -0.055 0.000 0.937 145 K CB -0.152 32.326 32.500 -0.037 0.000 0.720 145 K HN 0.106 nan 8.250 nan 0.000 0.438 146 D N -1.319 119.042 120.400 -0.065 0.000 2.347 146 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 146 D C 1.358 177.616 176.300 -0.070 0.000 0.985 146 D CA 1.100 55.062 54.000 -0.064 0.000 0.879 146 D CB 0.513 41.284 40.800 -0.048 0.000 0.919 146 D HN 0.476 nan 8.370 nan 0.000 0.526 147 G N -0.448 108.303 108.800 -0.082 0.000 2.728 147 G HA2 0.155 4.115 3.960 -0.000 0.000 0.203 147 G HA3 0.155 4.115 3.960 -0.000 0.000 0.203 147 G C 1.132 175.966 174.900 -0.110 0.000 1.073 147 G CA -0.129 44.918 45.100 -0.089 0.000 0.778 147 G HN 0.190 nan 8.290 nan 0.000 0.553 148 L N 1.143 122.271 121.223 -0.159 0.000 3.184 148 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 148 L C -0.145 176.526 176.870 -0.331 0.000 1.218 148 L CA 0.074 54.744 54.840 -0.282 0.000 1.028 148 L CB 1.359 43.152 42.059 -0.444 0.000 1.400 148 L HN -0.087 nan 8.230 nan 0.000 0.591 149 T N -0.211 114.240 114.554 -0.172 0.000 2.770 149 T HA 0.183 4.533 4.350 -0.000 0.000 0.283 149 T C -0.513 174.137 174.700 -0.084 0.000 0.988 149 T CA -0.373 61.666 62.100 -0.102 0.000 0.957 149 T CB 2.001 70.829 68.868 -0.067 0.000 0.930 149 T HN -0.013 nan 8.240 nan 0.000 0.443 150 D N 2.057 122.435 120.400 -0.037 0.000 2.455 150 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 150 D C 0.984 177.160 176.300 -0.206 0.000 1.138 150 D CA -0.116 53.840 54.000 -0.075 0.000 0.877 150 D CB 0.745 41.543 40.800 -0.004 0.000 1.187 150 D HN 0.547 nan 8.370 nan 0.000 0.451 151 A N 3.031 125.588 122.820 -0.439 0.000 2.178 151 A HA 0.049 4.369 4.320 -0.000 0.000 0.211 151 A C 1.220 178.371 177.584 -0.722 0.000 1.157 151 A CA 0.382 52.043 52.037 -0.627 0.000 0.780 151 A CB -0.360 18.191 19.000 -0.748 0.000 0.828 151 A HN 0.599 nan 8.150 nan 0.000 0.476 152 F N -2.774 117.128 119.950 -0.079 0.000 2.383 152 F HA 0.170 4.697 4.527 -0.000 0.000 0.287 152 F C 1.654 177.195 175.800 -0.432 0.000 1.069 152 F CA 0.579 58.450 58.000 -0.215 0.000 1.402 152 F CB -0.396 38.519 39.000 -0.142 0.000 1.116 152 F HN 0.212 nan 8.300 nan 0.000 0.549 153 Y N -0.357 119.828 120.300 -0.192 0.000 2.458 153 Y HA 0.399 4.948 4.550 -0.000 0.000 0.254 153 Y C 2.044 177.706 175.900 -0.397 0.000 1.120 153 Y CA 0.191 58.047 58.100 -0.407 0.000 1.282 153 Y CB 0.087 37.999 38.460 -0.913 0.000 1.109 153 Y HN 0.164 nan 8.280 nan 0.000 0.526 154 G N -0.251 108.436 108.800 -0.189 0.000 2.179 154 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.260 154 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.260 154 G C 0.022 174.944 174.900 0.037 0.000 0.977 154 G CA 0.463 45.519 45.100 -0.074 0.000 0.641 154 G HN 0.412 nan 8.290 nan 0.000 0.533 155 Y N -0.148 120.221 120.300 0.114 0.000 2.480 155 Y HA 0.833 5.383 4.550 -0.000 0.000 0.323 155 Y C 0.631 176.589 175.900 0.096 0.000 1.267 155 Y CA -2.585 55.581 58.100 0.109 0.000 1.336 155 Y CB 0.177 38.696 38.460 0.098 0.000 1.361 155 Y HN 0.261 nan 8.280 nan 0.000 0.518 156 H N 1.682 120.914 119.070 0.269 0.000 2.607 156 H HA 0.166 4.722 4.556 -0.000 0.000 0.367 156 H C 1.106 176.415 175.328 -0.031 0.000 1.181 156 H CA -0.286 55.824 56.048 0.102 0.000 1.402 156 H CB 1.184 31.020 29.762 0.123 0.000 1.474 156 H HN 0.809 nan 8.280 nan 0.000 0.596 157 M N 2.725 122.400 119.600 0.125 0.000 2.106 157 M HA -0.140 4.340 4.480 -0.000 0.000 0.259 157 M C 2.333 178.450 176.300 -0.304 0.000 1.068 157 M CA 1.623 56.983 55.300 0.100 0.000 1.100 157 M CB -1.681 31.065 32.600 0.244 0.000 1.351 157 M HN 0.822 nan 8.290 nan 0.000 0.404 158 G N -0.241 108.158 108.800 -0.669 0.000 2.505 158 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 158 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 158 G C 1.525 175.763 174.900 -1.103 0.000 1.145 158 G CA 1.794 45.730 45.100 -1.940 0.000 0.761 158 G HN 0.451 nan 8.290 nan 0.000 0.571 159 T N 1.036 115.178 114.554 -0.688 0.000 2.821 159 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 159 T C 2.809 177.173 174.700 -0.560 0.000 1.046 159 T CA 2.116 63.875 62.100 -0.570 0.000 1.139 159 T CB -0.621 67.768 68.868 -0.799 0.000 0.871 159 T HN 0.612 nan 8.240 nan 0.000 0.454 160 T N 1.087 115.397 114.554 -0.408 0.000 2.833 160 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 160 T C 2.244 176.755 174.700 -0.315 0.000 1.054 160 T CA 1.100 63.061 62.100 -0.232 0.000 1.135 160 T CB -0.563 68.271 68.868 -0.058 0.000 0.869 160 T HN 0.337 nan 8.240 nan 0.000 0.466 161 A N 2.013 124.493 122.820 -0.567 0.000 1.877 161 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 161 A C 2.482 179.859 177.584 -0.345 0.000 1.186 161 A CA 1.443 53.125 52.037 -0.592 0.000 0.620 161 A CB -0.589 17.653 19.000 -1.263 0.000 0.822 161 A HN 0.485 nan 8.150 nan 0.000 0.443 162 E N 0.459 120.454 120.200 -0.343 0.000 2.085 162 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 162 E C 1.747 178.255 176.600 -0.154 0.000 0.994 162 E CA 1.282 57.560 56.400 -0.203 0.000 0.801 162 E CB -0.462 29.126 29.700 -0.187 0.000 0.743 162 E HN 0.576 nan 8.360 nan 0.000 0.453 163 N N 0.598 119.187 118.700 -0.186 0.000 2.104 163 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 163 N C 2.005 177.494 175.510 -0.036 0.000 1.024 163 N CA 0.903 53.883 53.050 -0.116 0.000 0.853 163 N CB -0.457 37.953 38.487 -0.127 0.000 1.008 163 N HN 0.031 nan 8.380 nan 0.000 0.424 164 V N 1.218 121.118 119.914 -0.023 0.000 2.453 164 V HA -0.095 4.025 4.120 -0.000 0.000 0.247 164 V C 2.358 178.534 176.094 0.137 0.000 1.048 164 V CA 1.440 63.798 62.300 0.097 0.000 1.049 164 V CB -0.894 30.936 31.823 0.012 0.000 0.672 164 V HN 0.278 nan 8.190 nan 0.000 0.457 165 A N 0.657 123.492 122.820 0.025 0.000 1.841 165 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 165 A C 2.266 179.889 177.584 0.066 0.000 1.199 165 A CA 2.231 54.290 52.037 0.036 0.000 0.621 165 A CB -0.534 18.457 19.000 -0.015 0.000 0.835 165 A HN 0.536 nan 8.150 nan 0.000 0.445 166 K N -0.711 119.702 120.400 0.022 0.000 2.020 166 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 166 K C 2.433 179.044 176.600 0.017 0.000 1.050 166 K CA 1.819 58.112 56.287 0.010 0.000 0.929 166 K CB -0.274 32.215 32.500 -0.018 0.000 0.714 166 K HN 0.618 nan 8.250 nan 0.000 0.443 167 Q N -0.497 119.320 119.800 0.027 0.000 2.096 167 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 167 Q C 1.338 177.285 176.000 -0.088 0.000 0.982 167 Q CA 1.548 57.333 55.803 -0.031 0.000 0.850 167 Q CB 0.002 28.734 28.738 -0.009 0.000 0.901 167 Q HN 0.436 nan 8.270 nan 0.000 0.422 168 W N 0.635 121.910 121.300 -0.041 0.000 3.290 168 W HA 0.127 4.786 4.660 -0.000 0.000 0.287 168 W C -0.034 176.469 176.519 -0.027 0.000 1.288 168 W CA 0.045 57.369 57.345 -0.034 0.000 1.725 168 W CB 0.538 29.975 29.460 -0.039 0.000 1.103 168 W HN 0.162 nan 8.180 nan 0.000 0.670 169 Q N 0.271 120.148 119.800 0.128 0.000 2.451 169 Q HA -0.216 4.124 4.340 -0.000 0.000 0.305 169 Q C -0.634 175.423 176.000 0.096 0.000 1.345 169 Q CA 0.573 56.423 55.803 0.078 0.000 0.854 169 Q CB -2.371 26.391 28.738 0.040 0.000 1.162 169 Q HN 0.343 nan 8.270 nan 0.000 0.440 170 L N 1.243 122.527 121.223 0.102 0.000 2.259 170 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 170 L C 1.051 177.949 176.870 0.048 0.000 1.051 170 L CA -0.454 54.431 54.840 0.074 0.000 0.824 170 L CB 1.048 43.142 42.059 0.058 0.000 1.206 170 L HN 0.199 nan 8.230 nan 0.000 0.429 171 S N 1.613 117.340 115.700 0.046 0.000 2.584 171 S HA 0.106 4.576 4.470 -0.000 0.000 0.270 171 S C 1.121 175.744 174.600 0.039 0.000 1.346 171 S CA -0.593 57.630 58.200 0.038 0.000 1.018 171 S CB 1.382 64.604 63.200 0.037 0.000 0.899 171 S HN 0.703 nan 8.310 nan 0.000 0.542 172 R N 1.166 121.687 120.500 0.035 0.000 2.091 172 R HA -0.135 4.204 4.340 -0.000 0.000 0.238 172 R C 1.291 177.619 176.300 0.047 0.000 1.136 172 R CA 2.296 58.420 56.100 0.039 0.000 0.959 172 R CB -1.301 29.018 30.300 0.031 0.000 0.856 172 R HN 0.814 nan 8.270 nan 0.000 0.437 173 D N 0.104 120.530 120.400 0.043 0.000 2.144 173 D HA -0.171 4.468 4.640 -0.000 0.000 0.200 173 D C 1.630 177.966 176.300 0.060 0.000 0.978 173 D CA 1.441 55.469 54.000 0.046 0.000 0.833 173 D CB -0.170 40.653 40.800 0.038 0.000 0.961 173 D HN 0.578 nan 8.370 nan 0.000 0.470 174 E N 0.755 120.992 120.200 0.063 0.000 2.106 174 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 174 E C 1.917 178.580 176.600 0.105 0.000 0.984 174 E CA 0.832 57.280 56.400 0.080 0.000 0.806 174 E CB 0.159 29.900 29.700 0.068 0.000 0.750 174 E HN 0.259 nan 8.360 nan 0.000 0.458 175 Q N 0.129 119.979 119.800 0.083 0.000 2.123 175 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 175 Q C 1.801 177.888 176.000 0.145 0.000 0.966 175 Q CA 1.328 57.187 55.803 0.093 0.000 0.845 175 Q CB 0.100 28.871 28.738 0.054 0.000 0.907 175 Q HN 0.254 nan 8.270 nan 0.000 0.439 176 D N 0.584 121.048 120.400 0.106 0.000 2.117 176 D HA -0.130 4.509 4.640 -0.000 0.000 0.197 176 D C 1.799 178.161 176.300 0.104 0.000 0.987 176 D CA 1.338 55.395 54.000 0.096 0.000 0.829 176 D CB -0.201 40.637 40.800 0.064 0.000 0.961 176 D HN 0.254 nan 8.370 nan 0.000 0.460 177 A N 0.382 123.264 122.820 0.104 0.000 1.883 177 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 177 A C 2.186 179.834 177.584 0.107 0.000 1.186 177 A CA 1.317 53.406 52.037 0.088 0.000 0.624 177 A CB -1.167 17.884 19.000 0.084 0.000 0.822 177 A HN 0.283 nan 8.150 nan 0.000 0.444 178 F N 0.951 120.913 119.950 0.021 0.000 2.095 178 F HA -0.149 4.377 4.527 -0.000 0.000 0.298 178 F C 2.560 178.370 175.800 0.016 0.000 1.104 178 F CA 1.348 59.360 58.000 0.020 0.000 1.232 178 F CB -0.526 38.488 39.000 0.023 0.000 0.987 178 F HN 0.276 nan 8.300 nan 0.000 0.475 179 A N 0.063 123.055 122.820 0.287 0.000 1.859 179 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 179 A C 2.337 179.936 177.584 0.025 0.000 1.198 179 A CA 2.499 54.640 52.037 0.173 0.000 0.629 179 A CB -1.505 17.583 19.000 0.147 0.000 0.830 179 A HN 0.279 nan 8.150 nan 0.000 0.446 180 V N -0.041 119.883 119.914 0.017 0.000 2.252 180 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 180 V C 3.086 179.141 176.094 -0.065 0.000 1.056 180 V CA 2.378 64.667 62.300 -0.019 0.000 1.022 180 V CB -1.520 30.299 31.823 -0.006 0.000 0.641 180 V HN 0.688 nan 8.190 nan 0.000 0.445 181 A N -0.486 122.271 122.820 -0.106 0.000 1.884 181 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 181 A C 2.575 180.045 177.584 -0.190 0.000 1.197 181 A CA 2.795 54.734 52.037 -0.163 0.000 0.637 181 A CB -1.106 17.748 19.000 -0.243 0.000 0.827 181 A HN 0.539 nan 8.150 nan 0.000 0.450 182 S N -1.322 114.225 115.700 -0.255 0.000 2.400 182 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 182 S C 2.157 176.709 174.600 -0.080 0.000 1.025 182 S CA 1.639 59.732 58.200 -0.180 0.000 0.993 182 S CB -0.397 62.717 63.200 -0.144 0.000 0.808 182 S HN 0.597 nan 8.310 nan 0.000 0.478 183 Q N 1.091 120.850 119.800 -0.068 0.000 2.016 183 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 183 Q C 2.007 177.969 176.000 -0.063 0.000 0.978 183 Q CA 1.605 57.375 55.803 -0.056 0.000 0.833 183 Q CB -0.848 27.858 28.738 -0.053 0.000 0.895 183 Q HN 0.724 nan 8.270 nan 0.000 0.427 184 N N 0.646 119.306 118.700 -0.067 0.000 2.069 184 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 184 N C 1.789 177.259 175.510 -0.067 0.000 1.031 184 N CA 0.932 53.941 53.050 -0.068 0.000 0.852 184 N CB -0.012 38.438 38.487 -0.062 0.000 1.018 184 N HN 0.146 nan 8.380 nan 0.000 0.423 185 K N 0.633 120.992 120.400 -0.068 0.000 2.097 185 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 185 K C 2.160 178.755 176.600 -0.009 0.000 1.049 185 K CA 1.046 57.300 56.287 -0.055 0.000 0.933 185 K CB -0.103 32.353 32.500 -0.073 0.000 0.717 185 K HN 0.179 nan 8.250 nan 0.000 0.442 186 A N 1.498 124.334 122.820 0.026 0.000 1.898 186 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 186 A C 2.082 179.734 177.584 0.114 0.000 1.181 186 A CA 1.267 53.386 52.037 0.137 0.000 0.620 186 A CB -0.319 18.727 19.000 0.076 0.000 0.819 186 A HN 0.251 nan 8.150 nan 0.000 0.442 187 E N 0.024 120.199 120.200 -0.041 0.000 2.051 187 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 187 E C 2.310 178.844 176.600 -0.109 0.000 0.991 187 E CA 1.154 57.451 56.400 -0.172 0.000 0.799 187 E CB -0.246 29.305 29.700 -0.248 0.000 0.748 187 E HN 0.494 nan 8.360 nan 0.000 0.449 188 A N 1.343 124.116 122.820 -0.078 0.000 1.883 188 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 188 A C 2.406 179.942 177.584 -0.079 0.000 1.186 188 A CA 2.312 54.305 52.037 -0.073 0.000 0.624 188 A CB -0.759 18.200 19.000 -0.069 0.000 0.822 188 A HN 0.369 nan 8.150 nan 0.000 0.444 189 A N -0.874 121.891 122.820 -0.092 0.000 1.898 189 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 189 A C 2.222 179.691 177.584 -0.192 0.000 1.181 189 A CA 1.834 53.731 52.037 -0.234 0.000 0.620 189 A CB -0.594 18.145 19.000 -0.435 0.000 0.819 189 A HN 0.704 nan 8.150 nan 0.000 0.442 190 Q N -0.056 119.790 119.800 0.078 0.000 2.050 190 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 190 Q C 1.868 177.908 176.000 0.067 0.000 0.980 190 Q CA 1.777 57.713 55.803 0.221 0.000 0.840 190 Q CB -0.167 28.731 28.738 0.267 0.000 0.898 190 Q HN 0.598 nan 8.270 nan 0.000 0.424 191 K N 0.426 120.830 120.400 0.006 0.000 2.063 191 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 191 K C 1.131 177.723 176.600 -0.014 0.000 1.048 191 K CA 1.469 57.754 56.287 -0.003 0.000 0.928 191 K CB -0.097 32.388 32.500 -0.025 0.000 0.713 191 K HN 0.425 nan 8.250 nan 0.000 0.442 192 D N -0.335 120.039 120.400 -0.044 0.000 2.319 192 D HA 0.056 4.696 4.640 -0.000 0.000 0.230 192 D C 0.981 177.247 176.300 -0.057 0.000 1.094 192 D CA 0.556 54.524 54.000 -0.052 0.000 0.856 192 D CB 0.246 41.004 40.800 -0.071 0.000 0.915 192 D HN 0.385 nan 8.370 nan 0.000 0.517 193 G N 1.737 110.511 108.800 -0.043 0.000 2.153 193 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.252 193 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.252 193 G C 1.172 176.019 174.900 -0.087 0.000 0.994 193 G CA 0.054 45.134 45.100 -0.034 0.000 0.698 193 G HN 0.339 nan 8.290 nan 0.000 0.521 194 R N -1.124 119.255 120.500 -0.201 0.000 2.189 194 R HA 0.066 4.405 4.340 -0.000 0.000 0.223 194 R C 1.412 177.480 176.300 -0.386 0.000 1.092 194 R CA 1.238 57.144 56.100 -0.323 0.000 0.989 194 R CB -0.196 29.840 30.300 -0.441 0.000 0.876 194 R HN 0.494 nan 8.270 nan 0.000 0.457 195 F N 0.105 120.037 119.950 -0.030 0.000 2.727 195 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 195 F C 2.036 177.782 175.800 -0.091 0.000 1.097 195 F CA -0.016 57.953 58.000 -0.051 0.000 1.330 195 F CB 0.073 39.057 39.000 -0.026 0.000 1.084 195 F HN -0.175 nan 8.300 nan 0.000 0.578 196 K N 0.568 120.995 120.400 0.045 0.000 2.103 196 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 196 K C 1.316 177.854 176.600 -0.104 0.000 1.052 196 K CA 1.493 57.775 56.287 -0.007 0.000 0.945 196 K CB 0.019 32.516 32.500 -0.004 0.000 0.722 196 K HN 0.069 nan 8.250 nan 0.000 0.443 197 D N 1.169 121.464 120.400 -0.176 0.000 2.084 197 D HA -0.201 4.438 4.640 -0.000 0.000 0.194 197 D C 1.851 177.709 176.300 -0.736 0.000 0.990 197 D CA 1.606 55.404 54.000 -0.335 0.000 0.826 197 D CB -0.235 40.429 40.800 -0.227 0.000 0.971 197 D HN 0.523 nan 8.370 nan 0.000 0.453 198 E N 0.796 120.430 120.200 -0.944 0.000 2.110 198 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 198 E C 0.960 177.367 176.600 -0.322 0.000 0.988 198 E CA 0.464 56.333 56.400 -0.886 0.000 0.804 198 E CB -0.237 29.219 29.700 -0.406 0.000 0.745 198 E HN 0.249 nan 8.360 nan 0.000 0.458 199 I N 1.823 122.297 120.570 -0.159 0.000 2.696 199 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 199 I C -0.196 175.894 176.117 -0.044 0.000 1.129 199 I CA -0.258 61.012 61.300 -0.049 0.000 1.410 199 I CB 1.554 39.563 38.000 0.016 0.000 1.399 199 I HN -0.019 nan 8.210 nan 0.000 0.579 200 V N 8.256 128.172 119.914 0.002 0.000 2.409 200 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 200 V C -2.417 173.721 176.094 0.072 0.000 1.017 200 V CA -2.088 60.226 62.300 0.023 0.000 0.841 200 V CB 1.676 33.516 31.823 0.029 0.000 1.003 200 V HN 0.507 nan 8.190 nan 0.000 0.426 201 P HA 0.100 nan 4.420 nan 0.000 0.262 201 P C -1.199 176.186 177.300 0.142 0.000 1.182 201 P CA 0.469 63.630 63.100 0.103 0.000 0.761 201 P CB 0.062 31.793 31.700 0.051 0.000 0.795 202 F N 4.721 124.705 119.950 0.056 0.000 2.436 202 F HA 0.438 4.964 4.527 -0.000 0.000 0.340 202 F C -0.530 175.303 175.800 0.055 0.000 1.113 202 F CA -1.117 56.895 58.000 0.020 0.000 1.022 202 F CB 0.742 39.703 39.000 -0.064 0.000 1.128 202 F HN 0.072 nan 8.300 nan 0.000 0.466 203 I N 7.583 127.672 120.570 -0.803 0.000 2.291 203 I HA 0.140 4.309 4.170 -0.000 0.000 0.292 203 I C -0.287 175.454 176.117 -0.627 0.000 1.064 203 I CA -0.792 60.198 61.300 -0.517 0.000 1.269 203 I CB 0.488 38.269 38.000 -0.364 0.000 1.418 203 I HN 0.287 nan 8.210 nan 0.000 0.485 204 V N 7.097 126.913 119.914 -0.163 0.000 2.352 204 V HA 0.100 4.220 4.120 -0.000 0.000 0.253 204 V C 1.019 177.101 176.094 -0.020 0.000 1.083 204 V CA -0.897 61.434 62.300 0.051 0.000 0.993 204 V CB -0.703 31.261 31.823 0.234 0.000 1.111 204 V HN 0.522 nan 8.190 nan 0.000 0.490 205 K N 4.383 124.748 120.400 -0.059 0.000 2.402 205 K HA 0.178 4.498 4.320 -0.000 0.000 0.279 205 K C 0.695 177.294 176.600 -0.002 0.000 1.082 205 K CA 0.306 56.566 56.287 -0.044 0.000 1.080 205 K CB 0.875 33.348 32.500 -0.045 0.000 0.899 205 K HN 0.848 nan 8.250 nan 0.000 0.469 206 G N 2.112 110.908 108.800 -0.007 0.000 2.705 206 G HA2 0.308 4.268 3.960 -0.000 0.000 0.299 206 G HA3 0.308 4.268 3.960 -0.000 0.000 0.299 206 G C 0.735 175.634 174.900 -0.002 0.000 1.315 206 G CA -0.476 44.626 45.100 0.003 0.000 1.045 206 G HN 0.514 nan 8.290 nan 0.000 0.517 207 R N -0.799 119.702 120.500 0.001 0.000 2.144 207 R HA 0.210 4.550 4.340 -0.000 0.000 0.195 207 R C 0.578 176.876 176.300 -0.003 0.000 1.077 207 R CA 0.329 56.429 56.100 -0.001 0.000 1.120 207 R CB 0.037 30.338 30.300 0.002 0.000 1.060 207 R HN 0.368 nan 8.270 nan 0.000 0.520 208 K N 1.331 121.730 120.400 -0.002 0.000 3.095 208 K HA 0.377 4.697 4.320 -0.000 0.000 0.220 208 K C -0.661 175.937 176.600 -0.004 0.000 1.216 208 K CA 0.223 56.508 56.287 -0.003 0.000 1.167 208 K CB 1.101 33.599 32.500 -0.003 0.000 1.199 208 K HN 0.539 nan 8.250 nan 0.000 0.458 209 G N 1.304 110.101 108.800 -0.005 0.000 2.931 209 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.675 209 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.675 209 G C -1.687 173.209 174.900 -0.008 0.000 1.339 209 G CA -1.138 43.958 45.100 -0.007 0.000 0.866 209 G HN 0.119 nan 8.290 nan 0.000 0.616 210 D N 0.543 120.935 120.400 -0.014 0.000 2.175 210 D HA 0.685 5.325 4.640 -0.000 0.000 0.248 210 D C 0.603 176.894 176.300 -0.016 0.000 1.047 210 D CA 0.075 54.062 54.000 -0.022 0.000 0.883 210 D CB 1.598 42.374 40.800 -0.039 0.000 1.180 210 D HN 0.477 nan 8.370 nan 0.000 0.438 211 I N 1.064 121.629 120.570 -0.008 0.000 2.465 211 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 211 I C 0.009 176.133 176.117 0.011 0.000 1.014 211 I CA -0.655 60.649 61.300 0.007 0.000 1.093 211 I CB 2.123 40.138 38.000 0.024 0.000 1.267 211 I HN 0.016 nan 8.210 nan 0.000 0.431 212 T N 5.570 120.130 114.554 0.010 0.000 2.728 212 T HA 0.342 4.692 4.350 -0.000 0.000 0.296 212 T C -0.044 174.698 174.700 0.071 0.000 0.940 212 T CA -0.329 61.784 62.100 0.021 0.000 1.013 212 T CB 0.923 69.794 68.868 0.006 0.000 0.912 212 T HN 0.189 nan 8.240 nan 0.000 0.484 213 V N 4.573 124.580 119.914 0.155 0.000 2.394 213 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 213 V C 0.310 176.512 176.094 0.179 0.000 1.031 213 V CA -0.653 61.752 62.300 0.175 0.000 0.881 213 V CB 1.429 33.435 31.823 0.305 0.000 0.982 213 V HN 1.035 nan 8.190 nan 0.000 0.451 214 D N 2.307 122.772 120.400 0.109 0.000 2.615 214 D HA 0.415 5.055 4.640 -0.000 0.000 0.274 214 D C -0.235 176.107 176.300 0.071 0.000 1.512 214 D CA 0.202 54.260 54.000 0.097 0.000 0.803 214 D CB 0.614 41.456 40.800 0.070 0.000 1.182 214 D HN 0.636 nan 8.370 nan 0.000 0.473 215 A N 0.075 122.928 122.820 0.054 0.000 2.422 215 A HA 0.519 4.839 4.320 -0.000 0.000 0.302 215 A C -1.147 176.438 177.584 0.001 0.000 1.041 215 A CA -0.810 51.249 52.037 0.037 0.000 0.708 215 A CB 1.274 20.302 19.000 0.048 0.000 1.257 215 A HN -0.010 nan 8.150 nan 0.000 0.414 216 D N 2.241 122.621 120.400 -0.032 0.000 2.356 216 D HA 0.062 4.702 4.640 -0.000 0.000 0.272 216 D C 1.306 177.604 176.300 -0.003 0.000 1.337 216 D CA 0.519 54.484 54.000 -0.060 0.000 0.970 216 D CB 0.922 41.613 40.800 -0.182 0.000 1.092 216 D HN 0.794 nan 8.370 nan 0.000 0.516 217 E N 2.002 122.194 120.200 -0.013 0.000 2.427 217 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 217 E C 1.171 177.816 176.600 0.075 0.000 1.028 217 E CA 0.499 56.900 56.400 0.002 0.000 0.864 217 E CB -0.103 29.553 29.700 -0.073 0.000 0.813 217 E HN 0.468 nan 8.360 nan 0.000 0.514 218 Y N 1.468 121.745 120.300 -0.039 0.000 2.519 218 Y HA 0.225 4.775 4.550 -0.000 0.000 0.287 218 Y C 0.502 176.410 175.900 0.013 0.000 1.128 218 Y CA -0.359 57.734 58.100 -0.012 0.000 1.282 218 Y CB 0.249 38.702 38.460 -0.012 0.000 1.027 218 Y HN -0.077 nan 8.280 nan 0.000 0.551 219 I N 3.504 124.074 120.570 0.000 0.000 2.710 219 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 219 I C 0.245 176.372 176.117 0.017 0.000 1.181 219 I CA 0.354 61.634 61.300 -0.034 0.000 1.430 219 I CB 0.408 38.414 38.000 0.011 0.000 1.367 219 I HN 0.122 nan 8.210 nan 0.000 0.577 220 R N 4.589 125.069 120.500 -0.034 0.000 2.338 220 R HA 0.491 4.830 4.340 -0.000 0.000 0.317 220 R C -1.146 175.230 176.300 0.127 0.000 0.968 220 R CA -0.926 55.204 56.100 0.050 0.000 0.849 220 R CB 0.871 31.131 30.300 -0.067 0.000 1.128 220 R HN 0.453 nan 8.270 nan 0.000 0.448 221 H N 1.571 120.611 119.070 -0.050 0.000 2.683 221 H HA 0.263 4.818 4.556 -0.000 0.000 0.339 221 H C 1.172 176.481 175.328 -0.031 0.000 1.081 221 H CA 0.447 56.476 56.048 -0.031 0.000 1.432 221 H CB 1.319 31.068 29.762 -0.022 0.000 1.462 221 H HN 1.014 nan 8.280 nan 0.000 0.557 222 G N 1.687 110.525 108.800 0.064 0.000 2.273 222 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 222 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 222 G C 0.431 175.338 174.900 0.011 0.000 1.047 222 G CA 0.040 45.157 45.100 0.028 0.000 0.869 222 G HN 0.961 nan 8.290 nan 0.000 0.502 223 A N 0.426 123.246 122.820 -0.001 0.000 2.561 223 A HA 0.555 4.875 4.320 -0.000 0.000 0.251 223 A C 1.097 178.677 177.584 -0.007 0.000 1.062 223 A CA 1.419 53.450 52.037 -0.009 0.000 0.761 223 A CB 0.103 19.090 19.000 -0.022 0.000 0.986 223 A HN 2.001 nan 8.150 nan 0.000 0.510 224 T N 1.134 115.686 114.554 -0.003 0.000 2.929 224 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 224 T C 0.881 175.583 174.700 0.003 0.000 1.014 224 T CA -0.403 61.696 62.100 -0.001 0.000 1.051 224 T CB 0.973 69.841 68.868 0.001 0.000 1.028 224 T HN 0.714 nan 8.240 nan 0.000 0.485 225 L N 1.593 122.819 121.223 0.005 0.000 2.156 225 L HA 0.118 4.457 4.340 -0.000 0.000 0.208 225 L C 1.915 178.792 176.870 0.011 0.000 1.095 225 L CA 1.802 56.648 54.840 0.011 0.000 0.770 225 L CB -0.686 41.380 42.059 0.013 0.000 0.914 225 L HN 0.733 nan 8.230 nan 0.000 0.439 226 D N -0.366 120.039 120.400 0.008 0.000 2.104 226 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 226 D C 2.367 178.671 176.300 0.007 0.000 0.994 226 D CA 1.823 55.828 54.000 0.007 0.000 0.830 226 D CB -0.288 40.515 40.800 0.005 0.000 0.959 226 D HN 0.565 nan 8.370 nan 0.000 0.452 227 S N 0.228 115.932 115.700 0.005 0.000 2.399 227 S HA -0.177 4.292 4.470 -0.000 0.000 0.231 227 S C 2.012 176.616 174.600 0.007 0.000 1.022 227 S CA 0.916 59.119 58.200 0.004 0.000 0.983 227 S CB -0.285 62.916 63.200 0.001 0.000 0.803 227 S HN 0.101 nan 8.310 nan 0.000 0.480 228 M N 2.388 121.995 119.600 0.011 0.000 2.175 228 M HA 0.225 4.705 4.480 -0.000 0.000 0.264 228 M C 2.079 178.392 176.300 0.022 0.000 1.063 228 M CA 1.502 56.813 55.300 0.019 0.000 1.119 228 M CB -0.604 32.011 32.600 0.024 0.000 1.377 228 M HN 0.403 nan 8.290 nan 0.000 0.415 229 A N -1.038 121.793 122.820 0.019 0.000 2.208 229 A HA -0.012 4.308 4.320 -0.000 0.000 0.209 229 A C 1.860 179.452 177.584 0.013 0.000 1.161 229 A CA 0.867 52.915 52.037 0.018 0.000 0.782 229 A CB -0.488 18.523 19.000 0.018 0.000 0.816 229 A HN 0.546 nan 8.150 nan 0.000 0.477 230 K N -0.589 119.817 120.400 0.010 0.000 2.353 230 K HA 0.316 4.635 4.320 -0.000 0.000 0.195 230 K C -0.107 176.496 176.600 0.004 0.000 1.031 230 K CA -0.206 56.084 56.287 0.006 0.000 1.079 230 K CB 0.208 32.711 32.500 0.004 0.000 0.857 230 K HN 0.371 nan 8.250 nan 0.000 0.535 231 L N 1.710 122.936 121.223 0.006 0.000 2.439 231 L HA 0.148 4.488 4.340 -0.000 0.000 0.269 231 L C 0.347 177.215 176.870 -0.003 0.000 1.179 231 L CA -0.155 54.685 54.840 0.001 0.000 0.828 231 L CB 0.531 42.593 42.059 0.004 0.000 1.106 231 L HN 0.019 nan 8.230 nan 0.000 0.467 232 R N 2.112 122.603 120.500 -0.015 0.000 2.457 232 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 232 R C -2.321 173.956 176.300 -0.038 0.000 1.024 232 R CA -1.506 54.580 56.100 -0.023 0.000 1.025 232 R CB 0.670 30.954 30.300 -0.028 0.000 1.063 232 R HN 0.331 nan 8.270 nan 0.000 0.493 233 P HA 0.008 nan 4.420 nan 0.000 0.267 233 P C -0.544 176.682 177.300 -0.123 0.000 1.209 233 P CA 0.257 63.331 63.100 -0.044 0.000 0.763 233 P CB 1.153 32.845 31.700 -0.013 0.000 0.816 234 A N 2.332 125.005 122.820 -0.245 0.000 2.021 234 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 234 A C 1.104 178.248 177.584 -0.732 0.000 1.163 234 A CA 1.098 52.806 52.037 -0.548 0.000 0.676 234 A CB -0.820 17.688 19.000 -0.820 0.000 0.818 234 A HN 0.486 nan 8.150 nan 0.000 0.453 235 F N -0.780 119.116 119.950 -0.090 0.000 2.537 235 F HA 0.237 4.764 4.527 0.000 0.000 0.277 235 F C 0.512 176.260 175.800 -0.088 0.000 1.013 235 F CA -0.282 57.649 58.000 -0.116 0.000 1.332 235 F CB 0.241 39.132 39.000 -0.182 0.000 1.108 235 F HN 0.031 nan 8.300 nan 0.000 0.679 236 D N 0.786 121.238 120.400 0.086 0.000 2.373 236 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 236 D C 0.863 177.164 176.300 0.002 0.000 1.091 236 D CA -0.057 53.957 54.000 0.023 0.000 0.840 236 D CB 1.461 42.260 40.800 -0.001 0.000 1.060 236 D HN -0.209 nan 8.370 nan 0.000 0.502 237 K N 2.051 122.449 120.400 -0.003 0.000 2.189 237 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 237 K C 0.978 177.573 176.600 -0.008 0.000 1.046 237 K CA 1.443 57.724 56.287 -0.010 0.000 0.928 237 K CB -0.018 32.479 32.500 -0.005 0.000 0.720 237 K HN 0.680 nan 8.250 nan 0.000 0.458 238 E N -1.208 118.989 120.200 -0.004 0.000 2.815 238 E HA 0.265 4.615 4.350 -0.000 0.000 0.211 238 E C 0.587 177.186 176.600 -0.003 0.000 1.004 238 E CA -0.382 56.016 56.400 -0.003 0.000 1.173 238 E CB 0.402 30.101 29.700 -0.002 0.000 1.163 238 E HN 0.116 nan 8.360 nan 0.000 0.449 239 G N 0.092 108.892 108.800 -0.001 0.000 2.504 239 G HA2 0.152 4.112 3.960 -0.000 0.000 0.257 239 G HA3 0.152 4.112 3.960 -0.000 0.000 0.257 239 G C 0.339 175.244 174.900 0.009 0.000 1.451 239 G CA 0.165 45.266 45.100 0.002 0.000 1.059 239 G HN 0.136 nan 8.290 nan 0.000 0.550 240 T N -1.488 113.076 114.554 0.017 0.000 3.009 240 T HA 0.258 4.608 4.350 -0.000 0.000 0.267 240 T C 0.204 174.934 174.700 0.050 0.000 0.942 240 T CA -0.140 61.976 62.100 0.026 0.000 0.883 240 T CB 0.213 69.091 68.868 0.017 0.000 1.192 240 T HN 0.163 nan 8.240 nan 0.000 0.524 241 V N 3.423 123.383 119.914 0.076 0.000 2.567 241 V HA 0.641 4.760 4.120 -0.000 0.000 0.289 241 V C 0.553 176.737 176.094 0.150 0.000 1.049 241 V CA -0.355 62.035 62.300 0.150 0.000 0.969 241 V CB 1.372 33.314 31.823 0.198 0.000 0.995 241 V HN 0.579 nan 8.190 nan 0.000 0.471 242 T N 0.866 115.510 114.554 0.150 0.000 2.804 242 T HA 0.670 5.020 4.350 -0.000 0.000 0.290 242 T C 0.976 175.739 174.700 0.104 0.000 1.099 242 T CA -0.034 62.107 62.100 0.070 0.000 1.011 242 T CB 1.787 70.680 68.868 0.043 0.000 1.291 242 T HN 0.634 nan 8.240 nan 0.000 0.523 243 A N 0.347 123.189 122.820 0.036 0.000 1.940 243 A HA 0.180 4.500 4.320 -0.000 0.000 0.219 243 A C 2.331 179.969 177.584 0.090 0.000 1.176 243 A CA 2.126 54.200 52.037 0.062 0.000 0.631 243 A CB -1.696 17.320 19.000 0.027 0.000 0.814 243 A HN 1.169 nan 8.150 nan 0.000 0.446 244 G N 0.640 109.480 108.800 0.067 0.000 2.408 244 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 244 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 244 G C 1.036 175.988 174.900 0.085 0.000 1.150 244 G CA 1.197 46.332 45.100 0.058 0.000 0.776 244 G HN 0.779 nan 8.290 nan 0.000 0.542 245 N N 0.115 118.884 118.700 0.115 0.000 2.235 245 N HA 0.481 5.221 4.740 -0.000 0.000 0.209 245 N C 0.217 175.826 175.510 0.164 0.000 1.122 245 N CA 0.199 53.334 53.050 0.142 0.000 0.845 245 N CB 0.446 39.015 38.487 0.137 0.000 1.004 245 N HN 0.311 nan 8.380 nan 0.000 0.499 246 A N -0.105 122.808 122.820 0.156 0.000 2.350 246 A HA 0.746 5.066 4.320 -0.000 0.000 0.318 246 A C 0.343 177.897 177.584 -0.050 0.000 1.132 246 A CA -0.450 51.618 52.037 0.053 0.000 0.811 246 A CB 0.807 19.922 19.000 0.192 0.000 1.313 246 A HN 0.354 nan 8.150 nan 0.000 0.454 247 S N -0.148 115.393 115.700 -0.264 0.000 2.626 247 S HA 0.636 5.106 4.470 -0.000 0.000 0.257 247 S C 0.570 175.166 174.600 -0.008 0.000 1.288 247 S CA 0.161 58.296 58.200 -0.108 0.000 0.980 247 S CB 0.640 63.693 63.200 -0.244 0.000 0.975 247 S HN 1.680 nan 8.310 nan 0.000 0.577 248 G N -0.882 107.911 108.800 -0.010 0.000 3.016 248 G HA2 0.624 4.584 3.960 -0.000 0.000 0.270 248 G HA3 0.624 4.584 3.960 -0.000 0.000 0.270 248 G C -1.217 173.553 174.900 -0.217 0.000 1.352 248 G CA -1.310 43.718 45.100 -0.119 0.000 1.060 248 G HN 0.776 nan 8.290 nan 0.000 0.538 249 L N 0.541 121.585 121.223 -0.298 0.000 2.282 249 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 249 L C -0.477 176.238 176.870 -0.258 0.000 1.033 249 L CA -0.633 53.986 54.840 -0.368 0.000 0.807 249 L CB 1.334 42.918 42.059 -0.792 0.000 1.209 249 L HN 0.427 nan 8.230 nan 0.000 0.423 250 N N 0.736 119.334 118.700 -0.170 0.000 2.825 250 N HA 0.499 5.239 4.740 -0.000 0.000 0.253 250 N C -1.854 173.651 175.510 -0.008 0.000 1.426 250 N CA -0.908 52.090 53.050 -0.087 0.000 0.851 250 N CB 1.823 40.192 38.487 -0.197 0.000 1.470 250 N HN 0.439 nan 8.380 nan 0.000 0.517 251 D N -0.399 120.039 120.400 0.063 0.000 2.342 251 D HA 0.777 5.417 4.640 -0.000 0.000 0.243 251 D C -0.131 176.233 176.300 0.106 0.000 1.019 251 D CA -0.260 53.799 54.000 0.098 0.000 0.864 251 D CB 1.850 42.783 40.800 0.222 0.000 1.315 251 D HN 0.670 nan 8.370 nan 0.000 0.468 252 G N -0.889 107.884 108.800 -0.046 0.000 2.340 252 G HA2 0.602 4.562 3.960 -0.000 0.000 0.298 252 G HA3 0.602 4.562 3.960 -0.000 0.000 0.298 252 G C -1.955 172.847 174.900 -0.164 0.000 1.498 252 G CA -0.289 44.747 45.100 -0.106 0.000 0.847 252 G HN 0.610 nan 8.290 nan 0.000 0.594 253 A N -0.854 121.858 122.820 -0.180 0.000 2.539 253 A HA 1.173 5.493 4.320 -0.000 0.000 0.296 253 A C -0.206 177.322 177.584 -0.094 0.000 1.073 253 A CA 0.164 52.111 52.037 -0.149 0.000 0.700 253 A CB 1.737 20.611 19.000 -0.210 0.000 1.296 253 A HN 2.670 nan 8.150 nan 0.000 0.405 254 A N -0.345 122.436 122.820 -0.066 0.000 2.594 254 A HA 0.968 5.288 4.320 -0.000 0.000 0.296 254 A C -0.618 176.950 177.584 -0.027 0.000 1.061 254 A CA 0.199 52.220 52.037 -0.027 0.000 0.689 254 A CB 0.806 19.803 19.000 -0.005 0.000 1.280 254 A HN 2.711 nan 8.150 nan 0.000 0.406 255 A N -0.009 122.809 122.820 -0.003 0.000 2.599 255 A HA 1.044 5.364 4.320 -0.000 0.000 0.290 255 A C -0.540 177.056 177.584 0.020 0.000 1.101 255 A CA -0.017 52.013 52.037 -0.011 0.000 0.674 255 A CB 0.997 19.982 19.000 -0.025 0.000 1.277 255 A HN 2.647 nan 8.150 nan 0.000 0.419 256 A N 0.099 122.919 122.820 -0.001 0.000 2.401 256 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 256 A C -1.213 176.367 177.584 -0.007 0.000 1.075 256 A CA -0.396 51.645 52.037 0.006 0.000 0.746 256 A CB 1.204 20.199 19.000 -0.007 0.000 1.277 256 A HN 1.336 nan 8.150 nan 0.000 0.425 257 L N 3.412 124.636 121.223 0.002 0.000 2.265 257 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 257 L C -1.347 175.518 176.870 -0.007 0.000 1.033 257 L CA -0.777 54.061 54.840 -0.002 0.000 0.814 257 L CB 0.704 42.768 42.059 0.008 0.000 1.203 257 L HN 0.529 nan 8.230 nan 0.000 0.423 258 L N 6.473 127.688 121.223 -0.013 0.000 2.329 258 L HA 0.658 4.997 4.340 -0.000 0.000 0.279 258 L C -0.054 176.813 176.870 -0.005 0.000 1.014 258 L CA -0.388 54.444 54.840 -0.012 0.000 0.814 258 L CB 1.326 43.372 42.059 -0.021 0.000 1.257 258 L HN 0.780 nan 8.230 nan 0.000 0.424 259 M N 0.507 120.106 119.600 -0.002 0.000 2.773 259 M HA 0.546 5.026 4.480 -0.000 0.000 0.270 259 M C -0.449 175.855 176.300 0.006 0.000 1.238 259 M CA -0.680 54.622 55.300 0.003 0.000 0.832 259 M CB 2.208 34.811 32.600 0.004 0.000 1.672 259 M HN 0.453 nan 8.290 nan 0.000 0.480 260 S N -0.239 115.466 115.700 0.009 0.000 2.589 260 S HA 0.125 4.595 4.470 -0.000 0.000 0.265 260 S C 0.647 175.253 174.600 0.011 0.000 1.342 260 S CA 0.359 58.566 58.200 0.011 0.000 1.005 260 S CB 1.159 64.366 63.200 0.012 0.000 0.909 260 S HN 0.940 nan 8.310 nan 0.000 0.555 261 E N 1.294 121.502 120.200 0.014 0.000 2.051 261 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 261 E C 2.195 178.802 176.600 0.012 0.000 0.991 261 E CA 1.236 57.644 56.400 0.014 0.000 0.799 261 E CB -0.588 29.123 29.700 0.018 0.000 0.748 261 E HN 0.839 nan 8.360 nan 0.000 0.449 262 A N 0.731 123.559 122.820 0.012 0.000 1.933 262 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 262 A C 2.026 179.616 177.584 0.010 0.000 1.175 262 A CA 1.806 53.849 52.037 0.011 0.000 0.628 262 A CB -0.604 18.403 19.000 0.012 0.000 0.814 262 A HN 0.374 nan 8.150 nan 0.000 0.444 263 E N 0.331 120.537 120.200 0.010 0.000 2.031 263 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 263 E C 2.045 178.649 176.600 0.008 0.000 0.994 263 E CA 1.767 58.173 56.400 0.009 0.000 0.800 263 E CB -0.496 29.210 29.700 0.009 0.000 0.752 263 E HN 0.449 nan 8.360 nan 0.000 0.447 264 A N 0.205 123.029 122.820 0.007 0.000 1.884 264 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 264 A C 2.528 180.116 177.584 0.006 0.000 1.197 264 A CA 2.342 54.383 52.037 0.006 0.000 0.637 264 A CB -1.339 17.664 19.000 0.004 0.000 0.827 264 A HN 0.365 nan 8.150 nan 0.000 0.450 265 S N -0.972 114.732 115.700 0.007 0.000 2.370 265 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 265 S C 2.125 176.729 174.600 0.007 0.000 1.033 265 S CA 1.527 59.731 58.200 0.007 0.000 1.011 265 S CB -0.333 62.872 63.200 0.008 0.000 0.852 265 S HN 0.615 nan 8.310 nan 0.000 0.457 266 R N 0.341 120.845 120.500 0.007 0.000 2.127 266 R HA 0.022 4.362 4.340 -0.000 0.000 0.238 266 R C 2.262 178.566 176.300 0.007 0.000 1.134 266 R CA 1.239 57.344 56.100 0.007 0.000 0.975 266 R CB -0.179 30.125 30.300 0.007 0.000 0.865 266 R HN 0.349 nan 8.270 nan 0.000 0.447 267 R N -0.504 120.000 120.500 0.007 0.000 2.297 267 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 267 R C 0.892 177.196 176.300 0.007 0.000 0.943 267 R CA 0.588 56.693 56.100 0.007 0.000 1.038 267 R CB 0.551 30.856 30.300 0.008 0.000 0.957 267 R HN 0.382 nan 8.270 nan 0.000 0.484 268 G N 1.864 110.668 108.800 0.007 0.000 2.160 268 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 268 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 268 G C 0.125 175.029 174.900 0.007 0.000 1.008 268 G CA -0.011 45.093 45.100 0.007 0.000 0.724 268 G HN 0.239 nan 8.290 nan 0.000 0.514 269 I N 0.201 120.775 120.570 0.006 0.000 2.440 269 I HA 0.273 4.443 4.170 -0.000 0.000 0.294 269 I C 0.634 176.752 176.117 0.001 0.000 0.995 269 I CA -0.544 60.760 61.300 0.005 0.000 1.306 269 I CB 1.505 39.508 38.000 0.005 0.000 1.407 269 I HN -0.026 nan 8.210 nan 0.000 0.501 270 Q N 7.379 127.178 119.800 -0.001 0.000 2.456 270 Q HA 0.346 4.686 4.340 -0.000 0.000 0.234 270 Q C -2.335 173.654 176.000 -0.019 0.000 1.061 270 Q CA -1.793 54.005 55.803 -0.008 0.000 0.896 270 Q CB 1.004 29.738 28.738 -0.007 0.000 1.233 270 Q HN 0.299 nan 8.270 nan 0.000 0.506 271 P HA -0.022 nan 4.420 nan 0.000 0.268 271 P C 0.627 177.891 177.300 -0.058 0.000 1.208 271 P CA -0.316 62.765 63.100 -0.031 0.000 0.777 271 P CB 0.797 32.487 31.700 -0.017 0.000 0.875 272 L N 0.319 121.487 121.223 -0.093 0.000 2.552 272 L HA 0.255 4.595 4.340 -0.000 0.000 0.227 272 L C 1.265 178.082 176.870 -0.089 0.000 1.146 272 L CA 1.140 55.890 54.840 -0.149 0.000 0.858 272 L CB -1.659 40.237 42.059 -0.272 0.000 0.969 272 L HN 0.695 nan 8.230 nan 0.000 0.451 273 G N -0.266 108.508 108.800 -0.043 0.000 2.336 273 G HA2 0.198 4.158 3.960 -0.000 0.000 0.300 273 G HA3 0.198 4.158 3.960 -0.000 0.000 0.300 273 G C -1.339 173.570 174.900 0.015 0.000 1.375 273 G CA -0.939 44.160 45.100 -0.003 0.000 0.885 273 G HN 0.000 nan 8.290 nan 0.000 0.599 274 R N -0.120 120.407 120.500 0.046 0.000 2.514 274 R HA 0.668 5.008 4.340 -0.000 0.000 0.301 274 R C -0.118 176.218 176.300 0.059 0.000 0.962 274 R CA -0.932 55.198 56.100 0.050 0.000 0.882 274 R CB 0.945 31.284 30.300 0.064 0.000 1.143 274 R HN 0.442 nan 8.270 nan 0.000 0.452 275 I N 5.927 126.522 120.570 0.042 0.000 2.347 275 I HA 0.010 4.180 4.170 -0.000 0.000 0.294 275 I C 1.264 177.400 176.117 0.030 0.000 1.090 275 I CA -0.119 61.205 61.300 0.040 0.000 1.314 275 I CB 1.475 39.497 38.000 0.036 0.000 1.423 275 I HN 0.556 nan 8.210 nan 0.000 0.503 276 V N 5.265 125.170 119.914 -0.014 0.000 3.354 276 V HA 0.115 4.235 4.120 -0.000 0.000 0.258 276 V C 0.689 176.697 176.094 -0.142 0.000 1.159 276 V CA 1.298 63.547 62.300 -0.086 0.000 1.125 276 V CB 0.083 31.866 31.823 -0.068 0.000 0.774 276 V HN 0.903 nan 8.190 nan 0.000 0.464 277 S N -0.848 114.790 115.700 -0.102 0.000 2.645 277 S HA 0.502 4.972 4.470 -0.000 0.000 0.268 277 S C -1.398 173.261 174.600 0.098 0.000 1.110 277 S CA -0.339 57.830 58.200 -0.052 0.000 0.823 277 S CB 0.870 63.938 63.200 -0.220 0.000 1.091 277 S HN 1.200 nan 8.310 nan 0.000 0.466 278 W N 0.285 121.538 121.300 -0.078 0.000 3.025 278 W HA 0.852 5.512 4.660 -0.000 0.000 0.343 278 W C -1.702 174.800 176.519 -0.029 0.000 1.246 278 W CA -0.797 56.523 57.345 -0.042 0.000 1.178 278 W CB 0.934 30.381 29.460 -0.020 0.000 1.463 278 W HN 1.657 nan 8.180 nan 0.000 0.578 279 A N 1.171 123.763 122.820 -0.379 0.000 2.599 279 A HA 0.635 4.955 4.320 -0.000 0.000 0.294 279 A C -1.669 175.816 177.584 -0.165 0.000 1.055 279 A CA -0.307 51.352 52.037 -0.629 0.000 0.683 279 A CB 1.465 20.236 19.000 -0.382 0.000 1.278 279 A HN 0.889 nan 8.150 nan 0.000 0.412 280 T N 0.501 114.952 114.554 -0.172 0.000 2.991 280 T HA 0.633 4.983 4.350 -0.000 0.000 0.303 280 T C -1.651 173.050 174.700 0.000 0.000 1.015 280 T CA -0.252 61.883 62.100 0.058 0.000 1.007 280 T CB 1.008 70.029 68.868 0.255 0.000 1.034 280 T HN 1.327 nan 8.240 nan 0.000 0.446 281 V N 3.293 123.219 119.914 0.020 0.000 2.925 281 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 281 V C 0.727 176.838 176.094 0.029 0.000 1.104 281 V CA -0.695 61.610 62.300 0.008 0.000 0.954 281 V CB 2.317 34.132 31.823 -0.013 0.000 1.022 281 V HN 1.065 nan 8.190 nan 0.000 0.427 282 G N 1.119 109.932 108.800 0.022 0.000 2.434 282 G HA2 0.763 4.723 3.960 -0.000 0.000 0.330 282 G HA3 0.763 4.723 3.960 -0.000 0.000 0.330 282 G C -0.680 174.231 174.900 0.019 0.000 1.155 282 G CA -0.130 44.986 45.100 0.027 0.000 0.917 282 G HN 1.244 nan 8.290 nan 0.000 0.493 283 V N -1.741 118.187 119.914 0.024 0.000 3.181 283 V HA 0.626 4.745 4.120 -0.000 0.000 0.307 283 V C -0.745 175.360 176.094 0.018 0.000 1.310 283 V CA -1.231 61.082 62.300 0.022 0.000 1.067 283 V CB 1.705 33.548 31.823 0.033 0.000 1.081 283 V HN 0.617 nan 8.190 nan 0.000 0.453 284 D N 1.479 121.888 120.400 0.015 0.000 2.487 284 D HA 0.231 4.871 4.640 -0.000 0.000 0.243 284 D C -1.703 174.614 176.300 0.027 0.000 1.154 284 D CA -1.133 52.874 54.000 0.011 0.000 0.876 284 D CB 1.831 42.635 40.800 0.006 0.000 1.161 284 D HN 0.410 nan 8.370 nan 0.000 0.478 285 P HA -0.135 nan 4.420 nan 0.000 0.218 285 P C 1.117 178.450 177.300 0.056 0.000 1.148 285 P CA 1.240 64.409 63.100 0.114 0.000 0.822 285 P CB 0.257 32.102 31.700 0.242 0.000 0.784 286 K N -0.391 119.967 120.400 -0.070 0.000 2.097 286 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 286 K C 1.049 177.625 176.600 -0.040 0.000 1.049 286 K CA 1.630 57.829 56.287 -0.146 0.000 0.933 286 K CB -0.391 31.961 32.500 -0.247 0.000 0.717 286 K HN 0.170 nan 8.250 nan 0.000 0.442 287 V N -0.382 119.525 119.914 -0.012 0.000 2.759 287 V HA 0.124 4.244 4.120 -0.000 0.000 0.342 287 V C 1.145 177.258 176.094 0.031 0.000 1.228 287 V CA -0.441 61.865 62.300 0.010 0.000 1.302 287 V CB -0.128 31.720 31.823 0.042 0.000 1.496 287 V HN 0.172 nan 8.190 nan 0.000 0.628 288 M N 0.783 120.406 119.600 0.038 0.000 2.195 288 M HA 0.062 4.542 4.480 -0.000 0.000 0.260 288 M C 1.824 178.156 176.300 0.054 0.000 1.066 288 M CA 2.668 58.003 55.300 0.060 0.000 1.089 288 M CB -1.304 31.347 32.600 0.084 0.000 1.377 288 M HN 0.334 nan 8.290 nan 0.000 0.411 289 G N 0.056 108.878 108.800 0.037 0.000 2.516 289 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.221 289 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.221 289 G C 1.580 176.476 174.900 -0.005 0.000 1.107 289 G CA 1.346 46.460 45.100 0.023 0.000 0.747 289 G HN 0.740 nan 8.290 nan 0.000 0.567 290 T N -2.039 112.523 114.554 0.014 0.000 3.148 290 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 290 T C 2.297 177.011 174.700 0.023 0.000 1.134 290 T CA 1.019 63.128 62.100 0.016 0.000 1.051 290 T CB 0.090 69.010 68.868 0.087 0.000 0.959 290 T HN 0.195 nan 8.240 nan 0.000 0.525 291 G N 3.003 111.825 108.800 0.036 0.000 2.649 291 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 291 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 291 G C -0.531 174.395 174.900 0.043 0.000 1.189 291 G CA 1.136 46.264 45.100 0.047 0.000 0.777 291 G HN 0.472 nan 8.290 nan 0.000 0.602 292 P HA -0.063 nan 4.420 nan 0.000 0.218 292 P C 1.869 179.179 177.300 0.016 0.000 1.146 292 P CA 0.781 63.917 63.100 0.061 0.000 0.813 292 P CB -0.089 31.664 31.700 0.088 0.000 0.778 293 I N 0.722 121.277 120.570 -0.023 0.000 2.090 293 I HA -0.148 4.022 4.170 -0.000 0.000 0.236 293 I C -0.283 175.809 176.117 -0.041 0.000 1.064 293 I CA 1.903 63.165 61.300 -0.064 0.000 1.324 293 I CB -2.285 35.688 38.000 -0.045 0.000 1.044 293 I HN 0.047 nan 8.210 nan 0.000 0.399 294 P HA -0.143 nan 4.420 nan 0.000 0.217 294 P C 1.399 178.688 177.300 -0.018 0.000 1.150 294 P CA 1.978 65.069 63.100 -0.015 0.000 0.832 294 P CB 0.013 31.710 31.700 -0.005 0.000 0.787 295 A N 0.128 122.948 122.820 0.001 0.000 1.873 295 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 295 A C 2.569 180.158 177.584 0.009 0.000 1.186 295 A CA 1.962 54.002 52.037 0.005 0.000 0.616 295 A CB -1.537 17.491 19.000 0.047 0.000 0.823 295 A HN 0.140 nan 8.150 nan 0.000 0.442 296 S N -0.481 115.241 115.700 0.036 0.000 2.359 296 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 296 S C 2.147 176.766 174.600 0.032 0.000 1.039 296 S CA 1.673 59.915 58.200 0.070 0.000 1.042 296 S CB -0.344 62.900 63.200 0.074 0.000 0.915 296 S HN 0.600 nan 8.310 nan 0.000 0.439 297 R N 0.977 121.469 120.500 -0.013 0.000 2.083 297 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 297 R C 2.524 178.805 176.300 -0.031 0.000 1.137 297 R CA 1.114 57.202 56.100 -0.020 0.000 0.951 297 R CB -0.272 30.006 30.300 -0.037 0.000 0.851 297 R HN 0.208 nan 8.270 nan 0.000 0.434 298 K N 0.727 121.096 120.400 -0.052 0.000 2.001 298 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 298 K C 2.119 178.650 176.600 -0.114 0.000 1.050 298 K CA 1.673 57.906 56.287 -0.090 0.000 0.934 298 K CB -0.446 31.981 32.500 -0.121 0.000 0.718 298 K HN 0.169 nan 8.250 nan 0.000 0.443 299 A N 1.702 124.458 122.820 -0.108 0.000 1.894 299 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 299 A C 2.414 179.911 177.584 -0.145 0.000 1.237 299 A CA 2.154 54.116 52.037 -0.125 0.000 0.660 299 A CB -1.041 17.936 19.000 -0.038 0.000 0.835 299 A HN 0.347 nan 8.150 nan 0.000 0.461 300 L N -0.984 120.201 121.223 -0.064 0.000 2.013 300 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 300 L C 2.785 179.624 176.870 -0.052 0.000 1.073 300 L CA 2.158 56.986 54.840 -0.021 0.000 0.753 300 L CB -0.509 41.601 42.059 0.085 0.000 0.890 300 L HN 0.730 nan 8.230 nan 0.000 0.432 301 E N 0.291 120.461 120.200 -0.050 0.000 2.077 301 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 301 E C 2.304 178.851 176.600 -0.089 0.000 0.989 301 E CA 1.106 57.477 56.400 -0.048 0.000 0.800 301 E CB 0.061 29.734 29.700 -0.046 0.000 0.746 301 E HN 0.390 nan 8.360 nan 0.000 0.452 302 R N -0.007 120.410 120.500 -0.139 0.000 2.115 302 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 302 R C 2.305 178.489 176.300 -0.193 0.000 1.111 302 R CA 1.065 57.069 56.100 -0.159 0.000 0.976 302 R CB -0.156 30.024 30.300 -0.200 0.000 0.870 302 R HN 0.179 nan 8.270 nan 0.000 0.445 303 A N 0.010 122.647 122.820 -0.305 0.000 2.067 303 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 303 A C 1.520 178.922 177.584 -0.304 0.000 1.156 303 A CA 0.957 52.696 52.037 -0.497 0.000 0.683 303 A CB -0.179 18.140 19.000 -1.134 0.000 0.808 303 A HN 0.433 nan 8.150 nan 0.000 0.455 304 G N -3.048 105.686 108.800 -0.110 0.000 2.132 304 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.228 304 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.228 304 G C -0.317 174.750 174.900 0.277 0.000 1.000 304 G CA 0.133 45.276 45.100 0.072 0.000 0.693 304 G HN 0.357 nan 8.290 nan 0.000 0.515 305 W N 0.357 121.671 121.300 0.023 0.000 2.578 305 W HA 0.757 5.416 4.660 -0.000 0.000 0.353 305 W C 0.553 177.092 176.519 0.034 0.000 1.088 305 W CA -1.670 55.694 57.345 0.031 0.000 1.235 305 W CB 0.864 30.349 29.460 0.042 0.000 1.362 305 W HN -0.001 nan 8.180 nan 0.000 0.592 306 K N 1.078 121.642 120.400 0.273 0.000 2.123 306 K HA 0.333 4.653 4.320 -0.000 0.000 0.248 306 K C 1.021 177.733 176.600 0.187 0.000 0.969 306 K CA -0.873 55.515 56.287 0.169 0.000 0.882 306 K CB 1.860 34.422 32.500 0.104 0.000 1.080 306 K HN 0.133 nan 8.250 nan 0.000 0.441 307 I N 1.530 122.195 120.570 0.157 0.000 2.151 307 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 307 I C 2.237 178.468 176.117 0.189 0.000 1.080 307 I CA 1.932 63.352 61.300 0.200 0.000 1.339 307 I CB -0.501 37.584 38.000 0.141 0.000 1.039 307 I HN 0.985 nan 8.210 nan 0.000 0.409 308 G N -0.322 108.551 108.800 0.122 0.000 2.479 308 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 308 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 308 G C 1.294 176.217 174.900 0.038 0.000 1.115 308 G CA 0.941 46.090 45.100 0.082 0.000 0.757 308 G HN 0.335 nan 8.290 nan 0.000 0.560 309 D N 0.196 120.609 120.400 0.022 0.000 2.224 309 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 309 D C 1.369 177.583 176.300 -0.144 0.000 0.965 309 D CA 0.074 54.014 54.000 -0.101 0.000 0.852 309 D CB -0.047 40.636 40.800 -0.196 0.000 0.947 309 D HN 0.242 nan 8.370 nan 0.000 0.494 310 L N 1.899 123.113 121.223 -0.015 0.000 2.513 310 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 310 L C 1.234 178.079 176.870 -0.042 0.000 1.187 310 L CA 0.069 54.908 54.840 -0.001 0.000 0.895 310 L CB 0.650 42.795 42.059 0.143 0.000 1.147 310 L HN -0.141 nan 8.230 nan 0.000 0.483 311 D N 2.608 122.962 120.400 -0.078 0.000 2.338 311 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 311 D C -0.010 176.249 176.300 -0.068 0.000 0.997 311 D CA 0.718 54.674 54.000 -0.073 0.000 0.880 311 D CB 0.842 41.590 40.800 -0.087 0.000 0.980 311 D HN 0.170 nan 8.370 nan 0.000 0.509 312 L N 0.279 121.462 121.223 -0.067 0.000 2.466 312 L HA 0.398 4.738 4.340 -0.000 0.000 0.258 312 L C -1.566 175.228 176.870 -0.126 0.000 0.973 312 L CA -0.734 54.052 54.840 -0.090 0.000 0.826 312 L CB 2.759 44.784 42.059 -0.057 0.000 1.372 312 L HN -0.355 nan 8.230 nan 0.000 0.409 313 V N 2.736 122.517 119.914 -0.222 0.000 2.808 313 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 313 V C -1.125 174.819 176.094 -0.250 0.000 1.099 313 V CA -0.636 61.460 62.300 -0.340 0.000 0.920 313 V CB 2.222 33.537 31.823 -0.846 0.000 1.014 313 V HN 0.635 nan 8.190 nan 0.000 0.425 314 E N 3.299 123.407 120.200 -0.153 0.000 2.183 314 E HA 0.590 4.940 4.350 -0.000 0.000 0.250 314 E C -0.492 176.093 176.600 -0.024 0.000 0.901 314 E CA -0.262 56.104 56.400 -0.058 0.000 0.741 314 E CB 1.796 31.501 29.700 0.008 0.000 1.182 314 E HN 0.749 nan 8.360 nan 0.000 0.425 315 A N 4.164 126.979 122.820 -0.009 0.000 2.316 315 A HA 0.279 4.599 4.320 -0.000 0.000 0.324 315 A C 0.253 177.894 177.584 0.094 0.000 1.375 315 A CA -0.755 51.338 52.037 0.093 0.000 0.882 315 A CB -0.020 19.106 19.000 0.210 0.000 1.152 315 A HN 0.436 nan 8.150 nan 0.000 0.512 316 N N 1.899 120.643 118.700 0.074 0.000 1.935 316 N HA -0.130 4.610 4.740 -0.000 0.000 0.304 316 N C 0.041 175.546 175.510 -0.008 0.000 1.286 316 N CA 1.000 54.069 53.050 0.032 0.000 0.798 316 N CB 0.270 38.774 38.487 0.029 0.000 1.028 316 N HN 0.662 nan 8.380 nan 0.000 0.494 317 E N 2.591 122.771 120.200 -0.032 0.000 1.979 317 E HA 0.160 4.510 4.350 -0.000 0.000 0.285 317 E C 0.661 177.124 176.600 -0.228 0.000 1.188 317 E CA -0.391 55.984 56.400 -0.042 0.000 1.214 317 E CB 0.049 29.805 29.700 0.094 0.000 1.210 317 E HN 0.680 nan 8.360 nan 0.000 0.477 318 A N 2.811 125.466 122.820 -0.274 0.000 1.845 318 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 318 A C 0.374 177.541 177.584 -0.696 0.000 1.195 318 A CA 1.206 52.955 52.037 -0.480 0.000 0.616 318 A CB 0.120 19.028 19.000 -0.154 0.000 0.832 318 A HN 0.407 nan 8.150 nan 0.000 0.443 319 F N -4.402 115.486 119.950 -0.103 0.000 2.613 319 F HA 0.583 5.110 4.527 -0.000 0.000 0.310 319 F C 1.061 176.766 175.800 -0.158 0.000 1.085 319 F CA -0.397 57.556 58.000 -0.078 0.000 0.945 319 F CB 1.720 40.674 39.000 -0.077 0.000 1.298 319 F HN 0.099 nan 8.300 nan 0.000 0.455 320 A N 1.494 124.338 122.820 0.039 0.000 1.902 320 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 320 A C 2.219 179.629 177.584 -0.290 0.000 1.181 320 A CA 2.073 53.976 52.037 -0.223 0.000 0.623 320 A CB -1.118 17.867 19.000 -0.026 0.000 0.818 320 A HN 0.924 nan 8.150 nan 0.000 0.443 321 A N 0.458 123.222 122.820 -0.093 0.000 1.869 321 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 321 A C 2.175 179.640 177.584 -0.198 0.000 1.203 321 A CA 2.568 54.535 52.037 -0.117 0.000 0.638 321 A CB -0.844 18.111 19.000 -0.075 0.000 0.831 321 A HN 0.753 nan 8.150 nan 0.000 0.450 322 Q N -0.254 119.462 119.800 -0.140 0.000 2.119 322 Q HA 0.171 4.511 4.340 -0.000 0.000 0.201 322 Q C 1.897 177.748 176.000 -0.249 0.000 0.972 322 Q CA 2.084 57.782 55.803 -0.175 0.000 0.847 322 Q CB -0.896 27.816 28.738 -0.042 0.000 0.903 322 Q HN 0.512 nan 8.270 nan 0.000 0.433 323 A N 0.689 123.331 122.820 -0.296 0.000 1.858 323 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 323 A C 2.398 179.768 177.584 -0.357 0.000 1.190 323 A CA 1.393 53.234 52.037 -0.328 0.000 0.617 323 A CB -1.254 17.447 19.000 -0.497 0.000 0.827 323 A HN 0.618 nan 8.150 nan 0.000 0.443 324 C N -0.929 118.068 119.300 -0.504 0.000 2.398 324 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 324 C C 3.336 178.115 174.990 -0.351 0.000 1.222 324 C CA 0.948 59.783 59.018 -0.305 0.000 1.746 324 C CB -1.463 26.130 27.740 -0.245 0.000 2.039 324 C HN 0.702 nan 8.230 nan 0.000 0.470 325 A N 0.113 122.595 122.820 -0.563 0.000 1.908 325 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 325 A C 2.298 179.325 177.584 -0.928 0.000 1.181 325 A CA 2.283 53.620 52.037 -1.166 0.000 0.627 325 A CB -0.827 17.254 19.000 -1.532 0.000 0.818 325 A HN 0.375 nan 8.150 nan 0.000 0.445 326 V N 1.010 120.627 119.914 -0.495 0.000 2.233 326 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 326 V C 2.368 178.310 176.094 -0.253 0.000 1.050 326 V CA 2.339 64.468 62.300 -0.284 0.000 1.010 326 V CB -0.982 30.803 31.823 -0.063 0.000 0.637 326 V HN 0.582 nan 8.190 nan 0.000 0.444 327 N N -0.082 118.574 118.700 -0.073 0.000 2.120 327 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 327 N C 1.824 177.285 175.510 -0.081 0.000 1.024 327 N CA 1.443 54.534 53.050 0.069 0.000 0.852 327 N CB -0.358 38.297 38.487 0.280 0.000 1.003 327 N HN 0.487 nan 8.380 nan 0.000 0.424 328 K N 0.685 121.005 120.400 -0.132 0.000 2.026 328 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 328 K C 1.570 178.156 176.600 -0.024 0.000 1.048 328 K CA 1.694 57.948 56.287 -0.055 0.000 0.929 328 K CB -0.137 32.333 32.500 -0.050 0.000 0.713 328 K HN 0.068 nan 8.250 nan 0.000 0.439 329 D N -0.219 120.109 120.400 -0.119 0.000 2.077 329 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 329 D C 1.890 178.118 176.300 -0.121 0.000 0.986 329 D CA 1.160 55.184 54.000 0.039 0.000 0.829 329 D CB 0.094 40.956 40.800 0.104 0.000 0.983 329 D HN 0.110 nan 8.370 nan 0.000 0.453 330 L N -0.771 120.248 121.223 -0.340 0.000 2.083 330 L HA 0.044 4.384 4.340 -0.000 0.000 0.209 330 L C 2.002 178.651 176.870 -0.368 0.000 1.083 330 L CA 1.077 55.613 54.840 -0.507 0.000 0.752 330 L CB -0.451 40.941 42.059 -1.111 0.000 0.899 330 L HN 0.420 nan 8.230 nan 0.000 0.433 331 G N -1.253 107.376 108.800 -0.285 0.000 2.159 331 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.256 331 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.256 331 G C -0.025 174.923 174.900 0.079 0.000 0.977 331 G CA 0.104 45.166 45.100 -0.063 0.000 0.652 331 G HN 0.339 nan 8.290 nan 0.000 0.531 332 W N 0.997 122.319 121.300 0.037 0.000 2.123 332 W HA 0.555 5.215 4.660 -0.000 0.000 0.351 332 W C 0.137 176.676 176.519 0.033 0.000 1.292 332 W CA -1.966 55.401 57.345 0.037 0.000 1.263 332 W CB 0.046 29.532 29.460 0.042 0.000 1.165 332 W HN 0.154 nan 8.180 nan 0.000 0.590 333 D N 2.543 123.114 120.400 0.286 0.000 2.401 333 D HA 0.089 4.729 4.640 -0.000 0.000 0.254 333 D C -1.406 174.962 176.300 0.113 0.000 1.192 333 D CA -1.982 52.111 54.000 0.155 0.000 0.885 333 D CB 1.209 42.061 40.800 0.087 0.000 1.147 333 D HN 0.023 nan 8.370 nan 0.000 0.478 334 P HA -0.161 nan 4.420 nan 0.000 0.216 334 P C 1.154 178.458 177.300 0.006 0.000 1.150 334 P CA 1.250 64.402 63.100 0.087 0.000 0.843 334 P CB 0.025 31.789 31.700 0.106 0.000 0.787 335 S N -0.212 115.487 115.700 -0.002 0.000 2.469 335 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 335 S C 1.664 176.230 174.600 -0.056 0.000 0.998 335 S CA 1.296 59.478 58.200 -0.030 0.000 0.957 335 S CB -1.365 61.824 63.200 -0.019 0.000 0.764 335 S HN 0.380 nan 8.310 nan 0.000 0.514 336 I N -1.499 119.027 120.570 -0.074 0.000 3.928 336 I HA 0.406 4.576 4.170 -0.000 0.000 0.335 336 I C -0.598 175.411 176.117 -0.180 0.000 1.325 336 I CA -0.466 60.769 61.300 -0.109 0.000 1.107 336 I CB 0.496 38.438 38.000 -0.096 0.000 1.014 336 I HN -0.072 nan 8.210 nan 0.000 0.400 337 V N 2.845 122.645 119.914 -0.190 0.000 2.357 337 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 337 V C -0.201 175.822 176.094 -0.119 0.000 1.018 337 V CA -0.640 61.518 62.300 -0.237 0.000 0.841 337 V CB 0.511 32.166 31.823 -0.281 0.000 0.991 337 V HN 0.545 nan 8.190 nan 0.000 0.437 338 N N 2.601 121.248 118.700 -0.089 0.000 2.738 338 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 338 N C 0.860 176.344 175.510 -0.045 0.000 1.047 338 N CA 0.873 53.903 53.050 -0.033 0.000 0.707 338 N CB -1.364 37.123 38.487 0.000 0.000 0.937 338 N HN 0.449 nan 8.380 nan 0.000 0.545 339 V N -0.211 119.670 119.914 -0.055 0.000 2.324 339 V HA -0.259 3.860 4.120 -0.000 0.000 0.250 339 V C 1.487 177.548 176.094 -0.055 0.000 1.060 339 V CA 2.080 64.342 62.300 -0.062 0.000 1.042 339 V CB -0.132 31.652 31.823 -0.066 0.000 0.650 339 V HN 0.540 nan 8.190 nan 0.000 0.450 340 N N 0.140 118.824 118.700 -0.026 0.000 2.295 340 N HA 0.360 5.100 4.740 -0.000 0.000 0.221 340 N C 0.505 176.091 175.510 0.128 0.000 1.129 340 N CA 0.940 53.980 53.050 -0.016 0.000 0.836 340 N CB 0.732 39.130 38.487 -0.148 0.000 1.040 340 N HN 0.569 nan 8.380 nan 0.000 0.494 341 G N -1.329 107.507 108.800 0.059 0.000 2.603 341 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 341 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 341 G C -0.343 174.602 174.900 0.074 0.000 1.286 341 G CA -0.613 44.521 45.100 0.057 0.000 0.871 341 G HN 0.478 nan 8.290 nan 0.000 0.568 342 G N -2.110 106.725 108.800 0.057 0.000 3.086 342 G HA2 0.835 4.795 3.960 -0.000 0.000 0.282 342 G HA3 0.835 4.795 3.960 -0.000 0.000 0.282 342 G C 1.190 176.132 174.900 0.071 0.000 1.343 342 G CA 1.114 46.259 45.100 0.075 0.000 0.895 342 G HN 2.070 nan 8.290 nan 0.000 0.557 343 A N -0.549 122.303 122.820 0.053 0.000 1.927 343 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 343 A C 2.337 179.972 177.584 0.085 0.000 1.185 343 A CA 1.999 54.056 52.037 0.033 0.000 0.639 343 A CB -0.752 18.176 19.000 -0.119 0.000 0.820 343 A HN 0.571 nan 8.150 nan 0.000 0.451 344 I N -0.654 119.964 120.570 0.080 0.000 2.194 344 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 344 I C 2.899 179.104 176.117 0.146 0.000 1.093 344 I CA 1.423 62.794 61.300 0.119 0.000 1.355 344 I CB -0.440 37.636 38.000 0.127 0.000 1.046 344 I HN 0.409 nan 8.210 nan 0.000 0.413 345 A N 0.787 123.659 122.820 0.087 0.000 1.861 345 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 345 A C 2.250 179.900 177.584 0.110 0.000 1.199 345 A CA 0.847 52.896 52.037 0.021 0.000 0.613 345 A CB -0.612 18.389 19.000 0.002 0.000 0.846 345 A HN 0.290 nan 8.150 nan 0.000 0.446 346 I N -0.878 119.759 120.570 0.113 0.000 2.202 346 I HA 0.139 4.308 4.170 -0.000 0.000 0.242 346 I C 1.365 177.600 176.117 0.197 0.000 1.091 346 I CA 1.234 62.580 61.300 0.076 0.000 1.368 346 I CB -0.368 37.612 38.000 -0.034 0.000 1.058 346 I HN 0.546 nan 8.210 nan 0.000 0.410 347 G N -0.672 108.252 108.800 0.206 0.000 2.357 347 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.643 347 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.643 347 G C -1.329 173.606 174.900 0.058 0.000 1.358 347 G CA -0.799 44.309 45.100 0.014 0.000 0.986 347 G HN 0.264 nan 8.290 nan 0.000 0.620 348 H N 1.063 120.038 119.070 -0.158 0.000 2.538 348 H HA 0.529 5.085 4.556 -0.000 0.000 0.239 348 H C -2.402 172.860 175.328 -0.110 0.000 1.401 348 H CA -1.695 54.286 56.048 -0.112 0.000 1.499 348 H CB 1.624 31.310 29.762 -0.126 0.000 1.624 348 H HN 0.395 nan 8.280 nan 0.000 0.524 349 P HA 0.078 nan 4.420 nan 0.000 0.260 349 P C 1.237 178.363 177.300 -0.291 0.000 1.651 349 P CA -0.022 62.961 63.100 -0.194 0.000 1.139 349 P CB 0.066 31.707 31.700 -0.098 0.000 1.756 350 I N 2.366 122.671 120.570 -0.441 0.000 2.889 350 I HA -0.393 3.777 4.170 -0.000 0.000 0.209 350 I C 2.494 178.472 176.117 -0.230 0.000 0.878 350 I CA 2.410 63.452 61.300 -0.429 0.000 1.175 350 I CB -1.632 36.204 38.000 -0.273 0.000 0.900 350 I HN 0.296 nan 8.210 nan 0.000 0.357 351 G N -0.714 107.996 108.800 -0.151 0.000 2.470 351 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 351 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 351 G C 1.581 176.425 174.900 -0.092 0.000 1.121 351 G CA 0.844 45.883 45.100 -0.102 0.000 0.766 351 G HN 0.627 nan 8.290 nan 0.000 0.553 352 A N -0.060 122.699 122.820 -0.102 0.000 2.115 352 A HA 0.357 4.677 4.320 -0.000 0.000 0.211 352 A C 2.491 180.046 177.584 -0.049 0.000 1.169 352 A CA 1.332 53.322 52.037 -0.078 0.000 0.787 352 A CB -0.218 18.730 19.000 -0.086 0.000 0.858 352 A HN 0.201 nan 8.150 nan 0.000 0.474 353 S N 0.163 115.831 115.700 -0.054 0.000 2.389 353 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 353 S C 1.994 176.627 174.600 0.056 0.000 1.052 353 S CA 1.671 59.887 58.200 0.026 0.000 1.053 353 S CB -0.520 62.747 63.200 0.113 0.000 0.886 353 S HN 0.779 nan 8.310 nan 0.000 0.456 354 G N 0.247 109.071 108.800 0.039 0.000 2.422 354 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 354 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 354 G C 1.343 176.264 174.900 0.035 0.000 1.140 354 G CA 0.813 45.942 45.100 0.048 0.000 0.775 354 G HN 0.599 nan 8.290 nan 0.000 0.545 355 A N -0.214 122.614 122.820 0.013 0.000 2.132 355 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 355 A C 2.266 179.873 177.584 0.037 0.000 1.154 355 A CA 0.760 52.806 52.037 0.015 0.000 0.753 355 A CB -0.193 18.799 19.000 -0.013 0.000 0.826 355 A HN 0.209 nan 8.150 nan 0.000 0.469 356 R N 0.849 121.372 120.500 0.037 0.000 2.057 356 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 356 R C 2.049 178.397 176.300 0.080 0.000 1.136 356 R CA 1.911 58.041 56.100 0.050 0.000 0.952 356 R CB -0.681 29.640 30.300 0.035 0.000 0.848 356 R HN 0.702 nan 8.270 nan 0.000 0.430 357 I N -1.183 119.434 120.570 0.079 0.000 2.567 357 I HA -0.200 3.969 4.170 -0.000 0.000 0.257 357 I C 2.215 178.386 176.117 0.089 0.000 1.184 357 I CA 1.256 62.609 61.300 0.088 0.000 1.451 357 I CB -0.276 37.772 38.000 0.080 0.000 1.089 357 I HN 0.088 nan 8.210 nan 0.000 0.441 358 L N 1.093 122.365 121.223 0.081 0.000 2.044 358 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 358 L C 2.459 179.395 176.870 0.109 0.000 1.075 358 L CA 1.641 56.527 54.840 0.077 0.000 0.747 358 L CB -0.687 41.407 42.059 0.057 0.000 0.903 358 L HN 0.438 nan 8.230 nan 0.000 0.435 359 N N -0.593 118.195 118.700 0.147 0.000 2.018 359 N HA -0.201 4.538 4.740 -0.000 0.000 0.196 359 N C 1.547 177.248 175.510 0.319 0.000 1.043 359 N CA 2.377 55.588 53.050 0.268 0.000 0.856 359 N CB -0.309 38.334 38.487 0.261 0.000 1.042 359 N HN 0.364 nan 8.380 nan 0.000 0.423 360 T N 3.084 117.781 114.554 0.238 0.000 2.624 360 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 360 T C 2.081 176.884 174.700 0.170 0.000 1.041 360 T CA 0.808 63.050 62.100 0.236 0.000 1.159 360 T CB -0.561 68.443 68.868 0.226 0.000 0.863 360 T HN 0.195 nan 8.240 nan 0.000 0.434 361 L N 0.309 121.600 121.223 0.113 0.000 1.990 361 L HA -0.144 4.195 4.340 -0.000 0.000 0.213 361 L C 2.568 179.464 176.870 0.042 0.000 1.072 361 L CA 1.683 56.560 54.840 0.061 0.000 0.755 361 L CB -0.456 41.632 42.059 0.049 0.000 0.889 361 L HN 0.332 nan 8.230 nan 0.000 0.432 362 L N -1.546 119.696 121.223 0.032 0.000 2.017 362 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 362 L C 2.455 179.215 176.870 -0.184 0.000 1.073 362 L CA 1.492 56.276 54.840 -0.094 0.000 0.745 362 L CB -0.541 41.420 42.059 -0.163 0.000 0.894 362 L HN 0.181 nan 8.230 nan 0.000 0.432 363 F N -0.070 119.893 119.950 0.023 0.000 2.407 363 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 363 F C 2.535 178.329 175.800 -0.010 0.000 1.097 363 F CA 0.902 58.909 58.000 0.011 0.000 1.422 363 F CB -0.072 38.942 39.000 0.024 0.000 1.067 363 F HN 0.075 nan 8.300 nan 0.000 0.539 364 E N 0.312 120.580 120.200 0.114 0.000 2.112 364 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 364 E C 2.089 178.691 176.600 0.003 0.000 0.979 364 E CA 1.072 57.495 56.400 0.038 0.000 0.814 364 E CB -0.216 29.492 29.700 0.013 0.000 0.762 364 E HN 0.318 nan 8.360 nan 0.000 0.460 365 M N 0.265 119.860 119.600 -0.009 0.000 2.117 365 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 365 M C 2.300 178.580 176.300 -0.034 0.000 1.065 365 M CA 1.576 56.859 55.300 -0.027 0.000 1.114 365 M CB -0.176 32.406 32.600 -0.030 0.000 1.361 365 M HN 0.001 nan 8.290 nan 0.000 0.408 366 K N 0.633 121.005 120.400 -0.046 0.000 1.985 366 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 366 K C 2.088 178.682 176.600 -0.011 0.000 1.047 366 K CA 1.708 57.969 56.287 -0.043 0.000 0.932 366 K CB -0.304 32.151 32.500 -0.075 0.000 0.716 366 K HN 0.248 nan 8.250 nan 0.000 0.439 367 R N 1.022 121.530 120.500 0.012 0.000 2.193 367 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 367 R C 1.710 178.004 176.300 -0.010 0.000 1.110 367 R CA 1.597 57.703 56.100 0.010 0.000 0.988 367 R CB -0.026 30.287 30.300 0.022 0.000 0.871 367 R HN 0.307 nan 8.270 nan 0.000 0.458 368 R N -1.655 118.834 120.500 -0.018 0.000 2.437 368 R HA 0.280 4.619 4.340 -0.000 0.000 0.257 368 R C 0.755 177.039 176.300 -0.027 0.000 0.927 368 R CA 0.372 56.456 56.100 -0.026 0.000 1.078 368 R CB 0.450 30.730 30.300 -0.033 0.000 1.161 368 R HN 0.171 nan 8.270 nan 0.000 0.529 369 G N 0.938 109.723 108.800 -0.026 0.000 2.198 369 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 369 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 369 G C 0.284 175.163 174.900 -0.036 0.000 1.025 369 G CA 0.139 45.222 45.100 -0.029 0.000 0.769 369 G HN 0.679 nan 8.290 nan 0.000 0.507 370 A N -1.007 121.790 122.820 -0.039 0.000 2.407 370 A HA 0.764 5.083 4.320 -0.000 0.000 0.248 370 A C 1.284 178.837 177.584 -0.052 0.000 1.082 370 A CA 0.829 52.837 52.037 -0.049 0.000 0.785 370 A CB 0.424 19.396 19.000 -0.047 0.000 1.020 370 A HN 0.499 nan 8.150 nan 0.000 0.489 371 R N 0.611 121.067 120.500 -0.074 0.000 2.142 371 R HA 0.158 4.498 4.340 -0.000 0.000 0.204 371 R C -0.134 176.110 176.300 -0.092 0.000 1.059 371 R CA 0.912 56.965 56.100 -0.079 0.000 1.055 371 R CB -0.055 30.184 30.300 -0.103 0.000 0.976 371 R HN 0.641 nan 8.270 nan 0.000 0.483 372 K N 0.723 121.019 120.400 -0.174 0.000 2.244 372 K HA 0.632 4.952 4.320 -0.000 0.000 0.260 372 K C -0.341 176.252 176.600 -0.011 0.000 0.951 372 K CA -0.516 55.639 56.287 -0.219 0.000 0.826 372 K CB 2.222 34.235 32.500 -0.811 0.000 1.108 372 K HN 0.204 nan 8.250 nan 0.000 0.433 373 G N 1.753 110.665 108.800 0.186 0.000 2.680 373 G HA2 0.719 4.679 3.960 -0.000 0.000 0.290 373 G HA3 0.719 4.679 3.960 -0.000 0.000 0.290 373 G C -1.891 173.153 174.900 0.240 0.000 1.355 373 G CA -0.718 44.471 45.100 0.148 0.000 0.903 373 G HN 0.499 nan 8.290 nan 0.000 0.474 374 L N 0.045 121.349 121.223 0.135 0.000 2.482 374 L HA 0.827 5.167 4.340 -0.000 0.000 0.263 374 L C -0.488 176.423 176.870 0.068 0.000 0.957 374 L CA -0.815 54.108 54.840 0.139 0.000 0.836 374 L CB 2.005 44.191 42.059 0.212 0.000 1.324 374 L HN 0.897 nan 8.230 nan 0.000 0.406 375 A N 2.503 125.377 122.820 0.091 0.000 2.337 375 A HA 0.851 5.171 4.320 -0.000 0.000 0.329 375 A C -0.627 177.029 177.584 0.120 0.000 1.146 375 A CA -0.360 51.726 52.037 0.082 0.000 0.800 375 A CB 1.830 20.877 19.000 0.078 0.000 1.220 375 A HN 0.667 nan 8.150 nan 0.000 0.472 376 T N 1.246 115.876 114.554 0.125 0.000 3.012 376 T HA 0.593 4.943 4.350 -0.000 0.000 0.330 376 T C -1.710 173.069 174.700 0.132 0.000 1.321 376 T CA -0.316 61.876 62.100 0.153 0.000 1.067 376 T CB 0.406 69.404 68.868 0.217 0.000 1.235 376 T HN 0.606 nan 8.240 nan 0.000 0.479 377 L N 3.014 124.310 121.223 0.122 0.000 2.376 377 L HA 0.795 5.134 4.340 -0.000 0.000 0.258 377 L C 0.114 177.045 176.870 0.102 0.000 1.013 377 L CA -0.893 54.011 54.840 0.108 0.000 0.822 377 L CB 1.743 43.871 42.059 0.116 0.000 1.388 377 L HN 0.946 nan 8.230 nan 0.000 0.413 378 C N 0.206 119.561 119.300 0.093 0.000 2.358 378 C HA 0.896 5.356 4.460 -0.000 0.000 0.342 378 C C -0.122 174.931 174.990 0.105 0.000 1.234 378 C CA -0.910 58.160 59.018 0.088 0.000 1.969 378 C CB -0.259 27.527 27.740 0.076 0.000 2.346 378 C HN 0.611 nan 8.230 nan 0.000 0.525 379 I N 2.536 123.167 120.570 0.102 0.000 2.509 379 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 379 I C 0.991 177.171 176.117 0.105 0.000 1.020 379 I CA -0.383 60.979 61.300 0.103 0.000 1.088 379 I CB 1.645 39.703 38.000 0.096 0.000 1.267 379 I HN 0.999 nan 8.210 nan 0.000 0.430 380 G N 2.659 111.520 108.800 0.102 0.000 2.380 380 G HA2 0.405 4.365 3.960 -0.000 0.000 0.242 380 G HA3 0.405 4.365 3.960 -0.000 0.000 0.242 380 G C 0.871 175.845 174.900 0.124 0.000 1.298 380 G CA 0.555 45.716 45.100 0.102 0.000 0.878 380 G HN 1.228 nan 8.290 nan 0.000 0.542 381 G N 0.210 109.114 108.800 0.174 0.000 2.179 381 G HA2 0.290 4.250 3.960 -0.000 0.000 0.220 381 G HA3 0.290 4.250 3.960 -0.000 0.000 0.220 381 G C 1.019 176.047 174.900 0.214 0.000 0.990 381 G CA 0.718 45.995 45.100 0.297 0.000 0.646 381 G HN 2.709 nan 8.290 nan 0.000 0.517 382 G N -0.819 108.065 108.800 0.141 0.000 2.851 382 G HA2 0.176 4.136 3.960 -0.000 0.000 0.272 382 G HA3 0.176 4.136 3.960 -0.000 0.000 0.272 382 G C -0.256 174.690 174.900 0.078 0.000 1.100 382 G CA 0.838 45.994 45.100 0.092 0.000 1.197 382 G HN 1.306 nan 8.290 nan 0.000 0.561 383 M N -0.651 118.998 119.600 0.082 0.000 2.644 383 M HA 0.686 5.166 4.480 -0.000 0.000 0.273 383 M C 0.167 176.515 176.300 0.079 0.000 1.253 383 M CA -0.069 55.277 55.300 0.078 0.000 0.852 383 M CB 2.531 35.184 32.600 0.089 0.000 1.708 383 M HN 0.903 nan 8.290 nan 0.000 0.471 384 G N 0.328 109.175 108.800 0.078 0.000 2.620 384 G HA2 0.727 4.686 3.960 -0.000 0.000 0.301 384 G HA3 0.727 4.686 3.960 -0.000 0.000 0.301 384 G C -2.298 172.665 174.900 0.106 0.000 1.347 384 G CA -0.633 44.517 45.100 0.084 0.000 0.971 384 G HN 0.585 nan 8.290 nan 0.000 0.488 385 V N 0.472 120.461 119.914 0.125 0.000 2.638 385 V HA 0.876 4.995 4.120 -0.000 0.000 0.306 385 V C -0.526 175.666 176.094 0.164 0.000 1.052 385 V CA -0.172 62.229 62.300 0.169 0.000 0.885 385 V CB 1.487 33.426 31.823 0.193 0.000 0.999 385 V HN 1.578 nan 8.190 nan 0.000 0.424 386 A N 7.330 130.259 122.820 0.181 0.000 2.449 386 A HA 0.932 5.251 4.320 -0.000 0.000 0.302 386 A C -1.049 176.648 177.584 0.188 0.000 1.048 386 A CA -0.624 51.509 52.037 0.161 0.000 0.708 386 A CB 2.096 21.171 19.000 0.124 0.000 1.274 386 A HN 0.977 nan 8.150 nan 0.000 0.410 387 M N 1.666 121.362 119.600 0.160 0.000 2.386 387 M HA 0.471 4.951 4.480 -0.000 0.000 0.293 387 M C -1.850 174.502 176.300 0.086 0.000 1.120 387 M CA -0.332 55.059 55.300 0.151 0.000 0.909 387 M CB 1.788 34.480 32.600 0.152 0.000 1.661 387 M HN 0.704 nan 8.290 nan 0.000 0.452 388 C N 5.304 124.608 119.300 0.007 0.000 2.264 388 C HA 0.639 5.099 4.460 -0.000 0.000 0.324 388 C C -0.268 174.721 174.990 -0.001 0.000 1.267 388 C CA -0.834 58.138 59.018 -0.078 0.000 1.618 388 C CB -0.038 27.398 27.740 -0.507 0.000 2.278 388 C HN 0.571 nan 8.230 nan 0.000 0.499 389 I N 3.129 123.802 120.570 0.171 0.000 2.441 389 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 389 I C -0.020 176.302 176.117 0.342 0.000 0.994 389 I CA -0.259 61.155 61.300 0.191 0.000 1.144 389 I CB 1.685 39.753 38.000 0.112 0.000 1.314 389 I HN 0.715 nan 8.210 nan 0.000 0.445 390 E N 4.066 124.433 120.200 0.277 0.000 2.199 390 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 390 E C -0.449 176.216 176.600 0.108 0.000 0.882 390 E CA -0.493 56.055 56.400 0.246 0.000 0.759 390 E CB 1.475 31.381 29.700 0.344 0.000 1.148 390 E HN 0.671 nan 8.360 nan 0.000 0.412 391 S N 3.999 119.730 115.700 0.051 0.000 2.600 391 S HA 0.401 4.871 4.470 -0.000 0.000 0.265 391 S C 0.153 174.764 174.600 0.018 0.000 1.325 391 S CA -0.589 57.620 58.200 0.015 0.000 1.002 391 S CB 0.595 63.787 63.200 -0.012 0.000 0.921 391 S HN 0.532 nan 8.310 nan 0.000 0.554 392 L N 0.000 121.226 121.223 0.006 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.008 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502