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 2wl4_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL 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 IAIGAPIGAS 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 0.000 174.605 174.600 0.008 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.207 63.200 0.012 0.000 0.593 5 I N 3.112 123.685 120.570 0.006 0.000 2.686 5 I HA 0.621 4.791 4.170 0.000 0.000 0.295 5 I C -0.434 175.683 176.117 -0.001 0.000 1.114 5 I CA -0.824 60.476 61.300 -0.001 0.000 1.038 5 I CB 1.923 39.918 38.000 -0.009 0.000 1.238 5 I HN 0.184 nan 8.210 nan 0.000 0.420 6 V N 3.364 123.275 119.914 -0.005 0.000 2.960 6 V HA 0.633 4.753 4.120 0.000 0.000 0.315 6 V C -0.310 175.773 176.094 -0.017 0.000 1.087 6 V CA -0.840 61.455 62.300 -0.007 0.000 0.982 6 V CB 2.426 34.245 31.823 -0.007 0.000 1.039 6 V HN 0.525 nan 8.190 nan 0.000 0.437 7 I N 3.426 123.983 120.570 -0.022 0.000 2.379 7 I HA 0.390 4.560 4.170 0.000 0.000 0.290 7 I C 1.453 177.546 176.117 -0.040 0.000 1.063 7 I CA 0.341 61.621 61.300 -0.033 0.000 1.351 7 I CB 1.325 39.300 38.000 -0.041 0.000 1.410 7 I HN 0.938 nan 8.210 nan 0.000 0.505 8 A N 5.246 128.047 122.820 -0.031 0.000 1.855 8 A HA 0.046 4.366 4.320 0.000 0.000 0.213 8 A C 0.958 178.519 177.584 -0.038 0.000 1.195 8 A CA 1.076 53.095 52.037 -0.029 0.000 0.610 8 A CB -0.052 18.938 19.000 -0.016 0.000 0.837 8 A HN 0.700 nan 8.150 nan 0.000 0.444 9 S N -2.856 112.828 115.700 -0.027 0.000 2.618 9 S HA 0.786 5.256 4.470 0.000 0.000 0.277 9 S C -0.700 173.906 174.600 0.010 0.000 1.138 9 S CA -0.180 58.012 58.200 -0.014 0.000 0.844 9 S CB 1.702 64.917 63.200 0.024 0.000 1.127 9 S HN 1.441 nan 8.310 nan 0.000 0.474 10 A N 0.178 123.044 122.820 0.075 0.000 2.427 10 A HA 0.956 5.276 4.320 0.000 0.000 0.298 10 A C -0.682 177.100 177.584 0.329 0.000 1.036 10 A CA -0.458 51.679 52.037 0.167 0.000 0.701 10 A CB 1.272 20.351 19.000 0.131 0.000 1.250 10 A HN 1.976 nan 8.150 nan 0.000 0.412 11 A N 2.159 125.095 122.820 0.193 0.000 2.520 11 A HA 0.895 5.215 4.320 0.000 0.000 0.298 11 A C -0.431 177.194 177.584 0.068 0.000 1.051 11 A CA -0.548 51.566 52.037 0.129 0.000 0.690 11 A CB 1.299 20.351 19.000 0.087 0.000 1.281 11 A HN 1.582 nan 8.150 nan 0.000 0.402 12 R N -0.119 120.400 120.500 0.031 0.000 2.888 12 R HA 0.842 5.182 4.340 0.000 0.000 0.264 12 R C -0.079 176.218 176.300 -0.005 0.000 1.045 12 R CA -0.049 56.055 56.100 0.006 0.000 0.962 12 R CB 1.190 31.494 30.300 0.007 0.000 1.210 12 R HN 0.767 nan 8.270 nan 0.000 0.479 13 T N -1.538 113.005 114.554 -0.019 0.000 2.824 13 T HA 0.578 4.928 4.350 0.000 0.000 0.277 13 T C 0.523 175.256 174.700 0.055 0.000 0.975 13 T CA -0.523 61.580 62.100 0.004 0.000 0.966 13 T CB 1.041 69.846 68.868 -0.105 0.000 1.054 13 T HN 0.768 nan 8.240 nan 0.000 0.533 14 A N 1.397 124.306 122.820 0.149 0.000 2.492 14 A HA 0.479 4.799 4.320 0.000 0.000 0.254 14 A C 0.420 178.081 177.584 0.129 0.000 1.091 14 A CA -0.611 51.499 52.037 0.121 0.000 0.768 14 A CB -0.461 18.641 19.000 0.170 0.000 1.028 14 A HN 0.823 nan 8.150 nan 0.000 0.498 15 V N 3.326 123.232 119.914 -0.014 0.000 2.521 15 V HA 0.432 4.552 4.120 0.000 0.000 0.286 15 V C 1.187 177.207 176.094 -0.122 0.000 1.034 15 V CA 0.776 63.051 62.300 -0.042 0.000 1.045 15 V CB 0.859 32.630 31.823 -0.087 0.000 0.974 15 V HN 1.085 nan 8.190 nan 0.000 0.480 16 G N 3.456 112.153 108.800 -0.172 0.000 2.489 16 G HA2 0.570 4.530 3.960 0.000 0.000 0.327 16 G HA3 0.570 4.530 3.960 0.000 0.000 0.327 16 G C -0.375 174.419 174.900 -0.177 0.000 1.189 16 G CA -0.503 44.407 45.100 -0.316 0.000 0.962 16 G HN 0.654 nan 8.290 nan 0.000 0.486 17 S N -0.556 115.073 115.700 -0.119 0.000 2.632 17 S HA 0.365 4.835 4.470 0.000 0.000 0.267 17 S C -0.419 174.201 174.600 0.035 0.000 1.276 17 S CA -0.411 57.773 58.200 -0.027 0.000 0.998 17 S CB 1.018 64.301 63.200 0.138 0.000 0.953 17 S HN 0.414 nan 8.310 nan 0.000 0.547 18 F N 3.054 122.934 119.950 -0.117 0.000 2.533 18 F HA 0.121 4.648 4.527 0.000 0.000 0.378 18 F C 1.244 177.032 175.800 -0.020 0.000 1.070 18 F CA -0.479 57.481 58.000 -0.066 0.000 1.172 18 F CB -1.318 37.651 39.000 -0.052 0.000 1.085 18 F HN 0.764 nan 8.300 nan 0.000 0.552 19 N N 2.697 121.254 118.700 -0.237 0.000 2.818 19 N HA -0.186 4.554 4.740 0.000 0.000 0.250 19 N C 0.455 175.899 175.510 -0.111 0.000 1.108 19 N CA 0.443 53.333 53.050 -0.267 0.000 0.745 19 N CB -1.244 36.997 38.487 -0.410 0.000 1.104 19 N HN 0.783 nan 8.380 nan 0.000 0.557 20 G N 0.064 108.824 108.800 -0.066 0.000 3.110 20 G HA2 0.610 4.570 3.960 0.000 0.000 0.207 20 G HA3 0.610 4.570 3.960 0.000 0.000 0.207 20 G C 1.082 175.931 174.900 -0.086 0.000 1.841 20 G CA 0.573 45.635 45.100 -0.064 0.000 0.751 20 G HN 0.231 nan 8.290 nan 0.000 0.771 21 A N -0.188 122.509 122.820 -0.205 0.000 1.927 21 A HA 0.047 4.367 4.320 0.000 0.000 0.220 21 A C 1.268 178.778 177.584 -0.125 0.000 1.185 21 A CA 1.686 53.537 52.037 -0.309 0.000 0.639 21 A CB -0.573 18.011 19.000 -0.693 0.000 0.820 21 A HN 0.402 nan 8.150 nan 0.000 0.451 22 F N -1.159 118.808 119.950 0.028 0.000 2.928 22 F HA 0.583 5.110 4.527 0.000 0.000 0.337 22 F C 1.673 177.475 175.800 0.003 0.000 1.259 22 F CA -1.018 56.994 58.000 0.020 0.000 1.267 22 F CB -1.004 37.963 39.000 -0.056 0.000 0.986 22 F HN 0.209 nan 8.300 nan 0.000 0.507 23 A N 0.932 123.822 122.820 0.116 0.000 1.892 23 A HA -0.213 4.107 4.320 0.000 0.000 0.218 23 A C 1.752 179.368 177.584 0.053 0.000 1.188 23 A CA 2.001 54.062 52.037 0.039 0.000 0.631 23 A CB -0.362 18.632 19.000 -0.009 0.000 0.822 23 A HN 0.418 nan 8.150 nan 0.000 0.447 24 N N -0.527 118.220 118.700 0.078 0.000 2.275 24 N HA 0.098 4.838 4.740 0.000 0.000 0.236 24 N C -0.747 174.806 175.510 0.073 0.000 1.154 24 N CA 0.161 53.249 53.050 0.063 0.000 0.866 24 N CB 0.580 39.097 38.487 0.049 0.000 1.093 24 N HN 0.245 nan 8.380 nan 0.000 0.515 25 T N 2.396 117.006 114.554 0.094 0.000 2.795 25 T HA 0.399 4.749 4.350 0.000 0.000 0.282 25 T C -2.588 172.087 174.700 -0.043 0.000 0.980 25 T CA -1.321 60.805 62.100 0.043 0.000 1.012 25 T CB 2.183 71.088 68.868 0.062 0.000 0.936 25 T HN -0.052 nan 8.240 nan 0.000 0.457 26 P HA 0.323 nan 4.420 nan 0.000 0.279 26 P C 0.612 177.768 177.300 -0.239 0.000 1.239 26 P CA -0.410 62.605 63.100 -0.141 0.000 0.789 26 P CB 0.608 32.208 31.700 -0.167 0.000 0.933 27 A N 3.756 126.510 122.820 -0.110 0.000 1.893 27 A HA -0.307 4.013 4.320 0.000 0.000 0.222 27 A C 2.033 179.526 177.584 -0.151 0.000 1.309 27 A CA 2.499 54.473 52.037 -0.105 0.000 0.681 27 A CB -2.209 16.785 19.000 -0.010 0.000 0.842 27 A HN 0.827 nan 8.150 nan 0.000 0.468 28 H N -0.949 118.082 119.070 -0.066 0.000 2.422 28 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 28 H C 1.581 176.875 175.328 -0.057 0.000 1.098 28 H CA 1.514 57.529 56.048 -0.056 0.000 1.315 28 H CB -0.539 29.207 29.762 -0.027 0.000 1.382 28 H HN 0.685 nan 8.280 nan 0.000 0.523 29 E N 0.786 120.616 120.200 -0.616 0.000 2.268 29 E HA -0.019 4.331 4.350 0.000 0.000 0.195 29 E C 2.387 178.855 176.600 -0.220 0.000 0.995 29 E CA 0.599 56.819 56.400 -0.300 0.000 0.836 29 E CB 0.200 29.748 29.700 -0.253 0.000 0.763 29 E HN 0.534 nan 8.360 nan 0.000 0.491 30 L N -0.627 120.336 121.223 -0.434 0.000 2.162 30 L HA 0.074 4.414 4.340 0.000 0.000 0.205 30 L C 2.491 179.202 176.870 -0.266 0.000 1.086 30 L CA 0.872 55.361 54.840 -0.585 0.000 0.778 30 L CB -0.445 41.226 42.059 -0.647 0.000 0.928 30 L HN 0.145 nan 8.230 nan 0.000 0.446 31 G N -0.138 108.566 108.800 -0.159 0.000 2.534 31 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 31 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 31 G C 1.723 176.604 174.900 -0.032 0.000 1.128 31 G CA 0.771 45.824 45.100 -0.078 0.000 0.784 31 G HN 0.411 nan 8.290 nan 0.000 0.542 32 A N 0.867 123.681 122.820 -0.011 0.000 1.854 32 A HA -0.011 4.309 4.320 0.000 0.000 0.214 32 A C 2.637 180.242 177.584 0.035 0.000 1.192 32 A CA 2.467 54.523 52.037 0.033 0.000 0.611 32 A CB -1.054 17.986 19.000 0.067 0.000 0.832 32 A HN 0.480 nan 8.150 nan 0.000 0.442 33 T N -2.562 112.027 114.554 0.058 0.000 2.951 33 T HA -0.046 4.304 4.350 0.000 0.000 0.268 33 T C 1.687 176.409 174.700 0.036 0.000 1.073 33 T CA 1.490 63.633 62.100 0.071 0.000 1.134 33 T CB -0.437 68.526 68.868 0.159 0.000 0.884 33 T HN 0.017 nan 8.240 nan 0.000 0.479 34 V N 1.161 121.078 119.914 0.005 0.000 2.307 34 V HA -0.026 4.094 4.120 0.000 0.000 0.245 34 V C 2.633 178.731 176.094 0.007 0.000 1.045 34 V CA 1.739 64.038 62.300 -0.001 0.000 1.024 34 V CB -0.498 31.307 31.823 -0.030 0.000 0.651 34 V HN 0.522 nan 8.190 nan 0.000 0.449 35 I N -0.435 120.134 120.570 -0.002 0.000 2.142 35 I HA -0.210 3.960 4.170 0.000 0.000 0.240 35 I C 2.486 178.609 176.117 0.010 0.000 1.078 35 I CA 1.759 63.058 61.300 -0.002 0.000 1.343 35 I CB -0.533 37.460 38.000 -0.011 0.000 1.046 35 I HN 0.145 nan 8.210 nan 0.000 0.405 36 S N 0.218 115.927 115.700 0.014 0.000 2.507 36 S HA -0.010 4.460 4.470 0.000 0.000 0.235 36 S C 2.065 176.680 174.600 0.024 0.000 0.988 36 S CA 0.913 59.124 58.200 0.018 0.000 0.944 36 S CB -0.236 62.975 63.200 0.019 0.000 0.762 36 S HN 0.499 nan 8.310 nan 0.000 0.526 37 A N 1.029 123.866 122.820 0.030 0.000 1.872 37 A HA -0.024 4.296 4.320 0.000 0.000 0.214 37 A C 2.387 180.000 177.584 0.047 0.000 1.187 37 A CA 1.523 53.584 52.037 0.039 0.000 0.614 37 A CB -0.990 18.035 19.000 0.043 0.000 0.826 37 A HN 0.539 nan 8.150 nan 0.000 0.442 38 V N -1.295 118.646 119.914 0.045 0.000 2.427 38 V HA -0.146 3.974 4.120 0.000 0.000 0.248 38 V C 2.097 178.211 176.094 0.034 0.000 1.051 38 V CA 1.708 64.037 62.300 0.049 0.000 1.048 38 V CB -0.801 31.046 31.823 0.039 0.000 0.666 38 V HN 0.344 nan 8.190 nan 0.000 0.456 39 L N 0.663 121.900 121.223 0.023 0.000 1.990 39 L HA -0.186 4.154 4.340 0.000 0.000 0.213 39 L C 2.855 179.737 176.870 0.020 0.000 1.072 39 L CA 2.839 57.689 54.840 0.017 0.000 0.755 39 L CB -1.484 40.582 42.059 0.012 0.000 0.889 39 L HN 0.525 nan 8.230 nan 0.000 0.432 40 E N -0.932 119.283 120.200 0.024 0.000 2.208 40 E HA -0.161 4.189 4.350 0.000 0.000 0.193 40 E C 2.225 178.843 176.600 0.030 0.000 0.988 40 E CA 0.441 56.855 56.400 0.024 0.000 0.828 40 E CB 0.025 29.739 29.700 0.023 0.000 0.763 40 E HN 0.419 nan 8.360 nan 0.000 0.478 41 R N 0.335 120.860 120.500 0.041 0.000 2.115 41 R HA -0.003 4.337 4.340 0.000 0.000 0.226 41 R C 2.126 178.449 176.300 0.038 0.000 1.100 41 R CA 1.112 57.243 56.100 0.053 0.000 0.980 41 R CB -0.033 30.317 30.300 0.083 0.000 0.875 41 R HN 0.069 nan 8.270 nan 0.000 0.445 42 A N -0.211 122.626 122.820 0.028 0.000 2.081 42 A HA 0.214 4.534 4.320 0.000 0.000 0.214 42 A C 1.399 178.991 177.584 0.013 0.000 1.158 42 A CA 0.785 52.831 52.037 0.016 0.000 0.724 42 A CB 0.026 19.032 19.000 0.010 0.000 0.826 42 A HN 0.398 nan 8.150 nan 0.000 0.463 43 G N -1.224 107.586 108.800 0.015 0.000 2.182 43 G HA2 -0.125 3.835 3.960 0.000 0.000 0.248 43 G HA3 -0.125 3.835 3.960 0.000 0.000 0.248 43 G C -0.083 174.823 174.900 0.010 0.000 1.042 43 G CA 0.186 45.294 45.100 0.013 0.000 0.775 43 G HN 0.844 nan 8.290 nan 0.000 0.501 44 V N 0.524 120.443 119.914 0.009 0.000 2.459 44 V HA 0.790 4.910 4.120 0.000 0.000 0.295 44 V C 0.872 176.970 176.094 0.007 0.000 1.029 44 V CA -0.355 61.950 62.300 0.007 0.000 0.874 44 V CB 1.692 33.518 31.823 0.005 0.000 0.985 44 V HN 1.189 nan 8.190 nan 0.000 0.438 45 A N 3.835 126.659 122.820 0.006 0.000 2.477 45 A HA 0.562 4.882 4.320 0.000 0.000 0.246 45 A C 1.569 179.156 177.584 0.006 0.000 1.078 45 A CA 0.424 52.465 52.037 0.006 0.000 0.770 45 A CB 0.475 19.479 19.000 0.006 0.000 1.011 45 A HN 1.439 nan 8.150 nan 0.000 0.494 46 A N 2.739 125.563 122.820 0.006 0.000 1.997 46 A HA -0.034 4.286 4.320 0.000 0.000 0.221 46 A C 2.032 179.619 177.584 0.005 0.000 1.172 46 A CA 2.154 54.194 52.037 0.005 0.000 0.645 46 A CB -0.955 18.048 19.000 0.006 0.000 0.813 46 A HN 1.546 nan 8.150 nan 0.000 0.454 47 G N -1.178 107.625 108.800 0.005 0.000 2.882 47 G HA2 0.056 4.016 3.960 0.000 0.000 0.206 47 G HA3 0.056 4.016 3.960 0.000 0.000 0.206 47 G C 1.023 175.926 174.900 0.006 0.000 1.155 47 G CA 0.635 45.738 45.100 0.006 0.000 0.800 47 G HN 0.702 nan 8.290 nan 0.000 0.524 48 E N -0.501 119.702 120.200 0.005 0.000 2.473 48 E HA 0.109 4.459 4.350 0.000 0.000 0.204 48 E C 0.242 176.844 176.600 0.004 0.000 0.994 48 E CA -0.359 56.044 56.400 0.005 0.000 0.945 48 E CB 0.935 30.637 29.700 0.004 0.000 0.990 48 E HN 0.137 nan 8.360 nan 0.000 0.493 49 V N 2.810 122.726 119.914 0.003 0.000 2.509 49 V HA -0.117 4.003 4.120 0.000 0.000 0.297 49 V C 0.918 177.016 176.094 0.006 0.000 1.014 49 V CA 0.749 63.050 62.300 0.002 0.000 1.127 49 V CB 0.421 32.243 31.823 -0.001 0.000 0.925 49 V HN 0.242 nan 8.190 nan 0.000 0.480 50 N N 3.268 121.973 118.700 0.008 0.000 2.182 50 N HA 0.052 4.792 4.740 0.000 0.000 0.186 50 N C 0.551 176.077 175.510 0.026 0.000 1.036 50 N CA 0.727 53.788 53.050 0.017 0.000 0.850 50 N CB 0.356 38.855 38.487 0.019 0.000 1.010 50 N HN 0.824 nan 8.380 nan 0.000 0.432 51 E N -0.375 119.836 120.200 0.019 0.000 2.390 51 E HA 0.394 4.744 4.350 0.000 0.000 0.277 51 E C -1.877 174.700 176.600 -0.038 0.000 0.939 51 E CA -0.592 55.822 56.400 0.024 0.000 0.769 51 E CB 2.041 31.794 29.700 0.087 0.000 1.251 51 E HN -0.251 nan 8.360 nan 0.000 0.450 52 V N 4.677 124.543 119.914 -0.079 0.000 2.349 52 V HA 0.405 4.525 4.120 0.000 0.000 0.284 52 V C -0.338 175.557 176.094 -0.332 0.000 1.014 52 V CA -0.518 61.692 62.300 -0.151 0.000 0.826 52 V CB 0.866 32.630 31.823 -0.097 0.000 1.009 52 V HN 0.535 nan 8.190 nan 0.000 0.431 53 I N 6.416 126.724 120.570 -0.436 0.000 2.328 53 I HA 0.500 4.670 4.170 0.000 0.000 0.287 53 I C -0.729 175.098 176.117 -0.483 0.000 1.012 53 I CA -0.298 60.542 61.300 -0.766 0.000 1.195 53 I CB 1.285 38.742 38.000 -0.904 0.000 1.350 53 I HN 0.365 nan 8.210 nan 0.000 0.464 54 L N 5.758 126.732 121.223 -0.416 0.000 2.376 54 L HA 0.559 4.899 4.340 0.000 0.000 0.275 54 L C 0.617 177.376 176.870 -0.185 0.000 0.987 54 L CA -0.627 54.071 54.840 -0.236 0.000 0.828 54 L CB 1.958 43.925 42.059 -0.154 0.000 1.249 54 L HN 0.635 nan 8.230 nan 0.000 0.409 55 G N 1.985 110.703 108.800 -0.137 0.000 2.441 55 G HA2 0.377 4.337 3.960 0.000 0.000 0.243 55 G HA3 0.377 4.337 3.960 0.000 0.000 0.243 55 G C -0.760 174.113 174.900 -0.045 0.000 1.281 55 G CA 0.047 45.103 45.100 -0.074 0.000 0.854 55 G HN 0.633 nan 8.290 nan 0.000 0.560 56 Q N 1.415 121.204 119.800 -0.018 0.000 2.364 56 Q HA 0.266 4.606 4.340 0.000 0.000 0.251 56 Q C -0.390 175.615 176.000 0.009 0.000 0.927 56 Q CA -0.713 55.086 55.803 -0.007 0.000 0.924 56 Q CB 1.891 30.627 28.738 -0.004 0.000 1.419 56 Q HN 0.311 nan 8.270 nan 0.000 0.427 57 V N 3.919 123.837 119.914 0.007 0.000 2.825 57 V HA 0.080 4.200 4.120 0.000 0.000 0.246 57 V C 0.741 176.843 176.094 0.013 0.000 1.068 57 V CA 0.672 62.978 62.300 0.011 0.000 1.088 57 V CB 0.220 32.047 31.823 0.005 0.000 0.733 57 V HN 0.673 nan 8.190 nan 0.000 0.468 58 L N 1.422 122.653 121.223 0.014 0.000 2.825 58 L HA 0.329 4.669 4.340 0.000 0.000 0.236 58 L C -2.038 174.850 176.870 0.030 0.000 1.301 58 L CA -0.822 54.030 54.840 0.021 0.000 0.977 58 L CB 0.662 42.734 42.059 0.022 0.000 1.300 58 L HN 0.209 nan 8.230 nan 0.000 0.486 59 P HA 0.085 nan 4.420 nan 0.000 0.255 59 P C 0.785 178.109 177.300 0.040 0.000 1.248 59 P CA 0.021 63.144 63.100 0.038 0.000 0.807 59 P CB 0.390 32.110 31.700 0.033 0.000 1.150 60 A N 0.925 123.768 122.820 0.038 0.000 2.580 60 A HA 0.362 4.682 4.320 0.000 0.000 0.244 60 A C 1.661 179.274 177.584 0.048 0.000 1.045 60 A CA 0.962 53.023 52.037 0.040 0.000 0.761 60 A CB -1.283 17.741 19.000 0.040 0.000 0.962 60 A HN 0.410 nan 8.150 nan 0.000 0.512 61 G N 1.492 110.319 108.800 0.045 0.000 2.179 61 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 61 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 61 G C 0.724 175.654 174.900 0.049 0.000 0.977 61 G CA 0.826 45.955 45.100 0.047 0.000 0.641 61 G HN 0.961 nan 8.290 nan 0.000 0.533 62 E N 0.363 120.594 120.200 0.051 0.000 2.478 62 E HA 0.418 4.768 4.350 0.000 0.000 0.194 62 E C 1.337 177.951 176.600 0.023 0.000 1.045 62 E CA 1.128 57.566 56.400 0.063 0.000 0.868 62 E CB -0.068 29.687 29.700 0.092 0.000 0.885 62 E HN 1.755 nan 8.360 nan 0.000 0.505 63 G N 0.738 109.545 108.800 0.011 0.000 2.603 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 63 G C -0.969 173.921 174.900 -0.016 0.000 1.286 63 G CA -0.621 44.473 45.100 -0.010 0.000 0.871 63 G HN 0.205 nan 8.290 nan 0.000 0.568 64 Q N 0.406 120.195 119.800 -0.019 0.000 2.247 64 Q HA 0.177 4.517 4.340 0.000 0.000 0.288 64 Q C 0.969 176.959 176.000 -0.016 0.000 1.079 64 Q CA 0.848 56.644 55.803 -0.011 0.000 0.932 64 Q CB 0.129 28.861 28.738 -0.010 0.000 1.133 64 Q HN 0.978 nan 8.270 nan 0.000 0.377 65 N N 3.627 122.329 118.700 0.004 0.000 2.584 65 N HA -0.157 4.583 4.740 0.000 0.000 0.291 65 N C -2.392 173.110 175.510 -0.013 0.000 1.203 65 N CA 0.023 53.082 53.050 0.015 0.000 0.735 65 N CB 0.010 38.516 38.487 0.032 0.000 0.936 65 N HN 0.362 nan 8.380 nan 0.000 0.549 66 P HA 0.014 nan 4.420 nan 0.000 0.226 66 P C 1.046 178.337 177.300 -0.015 0.000 1.153 66 P CA 1.401 64.478 63.100 -0.038 0.000 0.777 66 P CB 0.024 31.736 31.700 0.021 0.000 0.794 67 A N 0.140 122.954 122.820 -0.011 0.000 1.969 67 A HA -0.181 4.139 4.320 0.000 0.000 0.218 67 A C 2.397 179.965 177.584 -0.027 0.000 1.169 67 A CA 1.615 53.634 52.037 -0.031 0.000 0.635 67 A CB -0.917 18.046 19.000 -0.061 0.000 0.810 67 A HN 0.044 nan 8.150 nan 0.000 0.445 68 R N -0.100 120.390 120.500 -0.016 0.000 2.119 68 R HA -0.008 4.332 4.340 0.000 0.000 0.222 68 R C 2.109 178.389 176.300 -0.034 0.000 1.088 68 R CA 1.521 57.612 56.100 -0.013 0.000 0.984 68 R CB -0.457 29.843 30.300 0.000 0.000 0.884 68 R HN 0.637 nan 8.270 nan 0.000 0.447 69 Q N -0.523 119.231 119.800 -0.076 0.000 2.226 69 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 69 Q C 1.891 177.879 176.000 -0.019 0.000 0.975 69 Q CA 1.511 57.227 55.803 -0.145 0.000 0.866 69 Q CB -0.064 28.411 28.738 -0.439 0.000 0.915 69 Q HN 0.459 nan 8.270 nan 0.000 0.440 70 A N 1.033 123.873 122.820 0.034 0.000 1.874 70 A HA 0.058 4.378 4.320 0.000 0.000 0.214 70 A C 2.313 179.918 177.584 0.034 0.000 1.189 70 A CA 1.120 53.202 52.037 0.075 0.000 0.615 70 A CB -0.707 18.322 19.000 0.047 0.000 0.830 70 A HN 0.350 nan 8.150 nan 0.000 0.443 71 A N -0.166 122.657 122.820 0.006 0.000 1.859 71 A HA -0.210 4.110 4.320 0.000 0.000 0.217 71 A C 2.204 179.794 177.584 0.010 0.000 1.198 71 A CA 2.369 54.406 52.037 0.001 0.000 0.629 71 A CB -0.636 18.359 19.000 -0.009 0.000 0.830 71 A HN 0.416 nan 8.150 nan 0.000 0.446 72 M N -0.307 119.297 119.600 0.007 0.000 2.073 72 M HA -0.180 4.300 4.480 0.000 0.000 0.258 72 M C 2.118 178.431 176.300 0.020 0.000 1.070 72 M CA 2.222 57.527 55.300 0.009 0.000 1.103 72 M CB -1.361 31.238 32.600 -0.002 0.000 1.321 72 M HN 0.589 nan 8.290 nan 0.000 0.405 73 K N 0.061 120.483 120.400 0.038 0.000 2.209 73 K HA -0.049 4.271 4.320 0.000 0.000 0.204 73 K C 1.460 178.085 176.600 0.042 0.000 1.048 73 K CA 1.356 57.676 56.287 0.055 0.000 0.940 73 K CB 0.005 32.570 32.500 0.109 0.000 0.729 73 K HN 0.281 nan 8.250 nan 0.000 0.451 74 A N 0.084 122.925 122.820 0.035 0.000 2.302 74 A HA 0.244 4.564 4.320 0.000 0.000 0.219 74 A C 1.084 178.679 177.584 0.017 0.000 1.243 74 A CA 0.618 52.671 52.037 0.026 0.000 0.856 74 A CB -0.303 18.710 19.000 0.022 0.000 0.893 74 A HN 0.524 nan 8.150 nan 0.000 0.491 75 G N -1.415 107.395 108.800 0.016 0.000 2.143 75 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 75 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 75 G C 0.253 175.159 174.900 0.009 0.000 0.981 75 G CA 0.107 45.214 45.100 0.012 0.000 0.665 75 G HN 0.726 nan 8.290 nan 0.000 0.528 76 V N 2.362 122.281 119.914 0.008 0.000 2.540 76 V HA 0.257 4.377 4.120 0.000 0.000 0.297 76 V C -0.956 175.142 176.094 0.007 0.000 1.024 76 V CA -0.543 61.760 62.300 0.006 0.000 1.105 76 V CB 0.935 32.760 31.823 0.003 0.000 0.938 76 V HN 0.207 nan 8.190 nan 0.000 0.482 77 P HA -0.005 nan 4.420 nan 0.000 0.267 77 P C 0.753 178.058 177.300 0.008 0.000 1.200 77 P CA -0.011 63.093 63.100 0.007 0.000 0.772 77 P CB 0.333 32.037 31.700 0.007 0.000 0.855 78 Q N 2.203 122.007 119.800 0.007 0.000 2.234 78 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 78 Q C 1.593 177.600 176.000 0.011 0.000 0.980 78 Q CA 1.642 57.450 55.803 0.008 0.000 0.869 78 Q CB -0.549 28.193 28.738 0.006 0.000 0.912 78 Q HN 0.576 nan 8.270 nan 0.000 0.436 79 E N 1.043 121.249 120.200 0.010 0.000 2.268 79 E HA -0.027 4.323 4.350 0.000 0.000 0.195 79 E C 0.347 176.957 176.600 0.016 0.000 0.995 79 E CA 0.474 56.881 56.400 0.012 0.000 0.836 79 E CB 0.078 29.784 29.700 0.010 0.000 0.763 79 E HN 0.486 nan 8.360 nan 0.000 0.491 80 A N 0.478 123.309 122.820 0.017 0.000 2.280 80 A HA 0.356 4.676 4.320 0.000 0.000 0.268 80 A C 0.387 177.991 177.584 0.033 0.000 1.111 80 A CA 0.149 52.199 52.037 0.022 0.000 0.814 80 A CB 0.576 19.586 19.000 0.016 0.000 1.093 80 A HN 0.307 nan 8.150 nan 0.000 0.498 81 T N -2.934 111.649 114.554 0.048 0.000 2.924 81 T HA 0.812 5.162 4.350 0.000 0.000 0.291 81 T C -0.588 174.169 174.700 0.095 0.000 1.045 81 T CA -0.059 62.090 62.100 0.083 0.000 1.015 81 T CB 1.697 70.631 68.868 0.110 0.000 1.103 81 T HN 2.213 nan 8.240 nan 0.000 0.496 82 A N 1.835 124.744 122.820 0.148 0.000 2.582 82 A HA 0.719 5.039 4.320 0.000 0.000 0.297 82 A C -1.703 176.018 177.584 0.229 0.000 1.059 82 A CA -1.100 50.993 52.037 0.093 0.000 0.705 82 A CB 1.160 20.165 19.000 0.008 0.000 1.279 82 A HN 1.258 nan 8.150 nan 0.000 0.404 83 W N 1.000 122.291 121.300 -0.015 0.000 3.137 83 W HA 0.731 5.391 4.660 -0.000 0.000 0.324 83 W C -0.306 176.205 176.519 -0.014 0.000 1.253 83 W CA -0.827 56.509 57.345 -0.015 0.000 1.183 83 W CB 0.985 30.436 29.460 -0.015 0.000 1.424 83 W HN 1.319 nan 8.180 nan 0.000 0.566 84 G N 1.281 110.201 108.800 0.200 0.000 2.441 84 G HA2 0.802 4.762 3.960 0.000 0.000 0.334 84 G HA3 0.802 4.762 3.960 0.000 0.000 0.334 84 G C -1.090 173.949 174.900 0.231 0.000 1.161 84 G CA -0.948 44.193 45.100 0.068 0.000 0.935 84 G HN 0.588 nan 8.290 nan 0.000 0.488 85 M N -0.399 119.270 119.600 0.114 0.000 2.755 85 M HA 0.640 5.120 4.480 0.000 0.000 0.273 85 M C -1.375 174.978 176.300 0.089 0.000 1.278 85 M CA -1.182 54.230 55.300 0.187 0.000 0.819 85 M CB 2.175 34.975 32.600 0.335 0.000 1.694 85 M HN 0.340 nan 8.290 nan 0.000 0.460 86 N N 0.672 119.429 118.700 0.093 0.000 2.533 86 N HA 0.337 5.077 4.740 0.000 0.000 0.289 86 N C -1.930 173.619 175.510 0.066 0.000 1.103 86 N CA -0.036 53.050 53.050 0.061 0.000 0.877 86 N CB 1.874 40.391 38.487 0.051 0.000 1.419 86 N HN 0.922 nan 8.380 nan 0.000 0.517 87 Q N 5.196 125.032 119.800 0.059 0.000 2.318 87 Q HA 0.383 4.723 4.340 0.000 0.000 0.371 87 Q C -0.214 175.819 176.000 0.054 0.000 0.896 87 Q CA -0.344 55.499 55.803 0.065 0.000 1.134 87 Q CB 0.011 28.798 28.738 0.081 0.000 1.329 87 Q HN 0.738 nan 8.270 nan 0.000 0.413 91 S N -0.063 115.654 115.700 0.027 0.000 2.357 91 S HA 0.031 4.501 4.470 0.000 0.000 0.221 91 S C 2.526 177.118 174.600 -0.013 0.000 1.031 91 S CA 2.393 60.600 58.200 0.012 0.000 0.982 91 S CB -0.298 62.905 63.200 0.005 0.000 0.853 91 S HN 0.724 nan 8.310 nan 0.000 0.458 92 G N 0.743 109.534 108.800 -0.015 0.000 2.471 92 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 92 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 92 G C 1.322 176.208 174.900 -0.023 0.000 1.125 92 G CA 0.980 46.063 45.100 -0.029 0.000 0.775 92 G HN 0.513 nan 8.290 nan 0.000 0.548 93 L N -0.336 120.888 121.223 0.002 0.000 2.316 93 L HA 0.439 4.779 4.340 0.000 0.000 0.207 93 L C 2.476 179.342 176.870 -0.006 0.000 1.070 93 L CA 0.887 55.734 54.840 0.013 0.000 0.820 93 L CB -0.126 41.966 42.059 0.054 0.000 0.992 93 L HN 0.079 nan 8.230 nan 0.000 0.466 94 R N 0.755 121.258 120.500 0.006 0.000 2.115 94 R HA 0.029 4.369 4.340 0.000 0.000 0.230 94 R C 2.072 178.306 176.300 -0.110 0.000 1.111 94 R CA 1.581 57.665 56.100 -0.027 0.000 0.976 94 R CB -0.961 29.367 30.300 0.047 0.000 0.870 94 R HN 0.464 nan 8.270 nan 0.000 0.445 95 A N 0.004 122.768 122.820 -0.092 0.000 1.873 95 A HA -0.177 4.143 4.320 0.000 0.000 0.218 95 A C 2.336 179.823 177.584 -0.160 0.000 1.193 95 A CA 2.125 54.074 52.037 -0.147 0.000 0.629 95 A CB -1.055 17.847 19.000 -0.165 0.000 0.826 95 A HN 0.174 nan 8.150 nan 0.000 0.447 96 V N -0.251 119.585 119.914 -0.130 0.000 2.324 96 V HA -0.324 3.796 4.120 0.000 0.000 0.250 96 V C 3.026 179.013 176.094 -0.178 0.000 1.060 96 V CA 2.313 64.539 62.300 -0.122 0.000 1.042 96 V CB -1.311 30.468 31.823 -0.074 0.000 0.650 96 V HN 0.673 nan 8.190 nan 0.000 0.450 97 A N -0.593 122.058 122.820 -0.282 0.000 1.897 97 A HA -0.081 4.239 4.320 0.000 0.000 0.215 97 A C 2.193 179.523 177.584 -0.424 0.000 1.181 97 A CA 1.496 53.230 52.037 -0.504 0.000 0.620 97 A CB -0.488 17.871 19.000 -1.068 0.000 0.821 97 A HN 0.496 nan 8.150 nan 0.000 0.443 98 L N -0.507 120.526 121.223 -0.316 0.000 2.079 98 L HA -0.157 4.183 4.340 0.000 0.000 0.210 98 L C 2.784 179.619 176.870 -0.058 0.000 1.081 98 L CA 1.035 55.800 54.840 -0.126 0.000 0.752 98 L CB -0.782 41.293 42.059 0.027 0.000 0.896 98 L HN 0.509 nan 8.230 nan 0.000 0.433 99 G N -0.262 108.473 108.800 -0.108 0.000 2.453 99 G HA2 -0.314 3.646 3.960 0.000 0.000 0.215 99 G HA3 -0.314 3.646 3.960 0.000 0.000 0.215 99 G C 1.568 176.426 174.900 -0.070 0.000 1.201 99 G CA 0.735 45.785 45.100 -0.083 0.000 0.784 99 G HN 0.214 nan 8.290 nan 0.000 0.545 100 M N 0.475 120.011 119.600 -0.106 0.000 2.195 100 M HA -0.114 4.366 4.480 0.000 0.000 0.260 100 M C 2.255 178.513 176.300 -0.070 0.000 1.066 100 M CA 1.738 56.985 55.300 -0.087 0.000 1.089 100 M CB -0.518 32.014 32.600 -0.114 0.000 1.377 100 M HN 0.338 nan 8.290 nan 0.000 0.411 101 Q N -0.640 119.107 119.800 -0.089 0.000 2.389 101 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 101 Q C 1.857 177.852 176.000 -0.008 0.000 0.944 101 Q CA 0.582 56.354 55.803 -0.052 0.000 0.908 101 Q CB 0.130 28.820 28.738 -0.080 0.000 1.002 101 Q HN 0.491 nan 8.270 nan 0.000 0.493 102 Q N 0.060 119.865 119.800 0.009 0.000 2.226 102 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 102 Q C 1.592 177.601 176.000 0.016 0.000 0.975 102 Q CA 1.263 57.086 55.803 0.033 0.000 0.866 102 Q CB 0.099 28.872 28.738 0.058 0.000 0.915 102 Q HN 0.435 nan 8.270 nan 0.000 0.440 103 I N -0.823 119.748 120.570 0.003 0.000 3.081 103 I HA 0.062 4.232 4.170 0.000 0.000 0.274 103 I C 2.092 178.210 176.117 0.002 0.000 1.178 103 I CA 0.729 62.031 61.300 0.002 0.000 1.460 103 I CB -0.579 37.419 38.000 -0.003 0.000 1.137 103 I HN -0.070 nan 8.210 nan 0.000 0.443 104 A N 1.065 123.885 122.820 -0.000 0.000 1.940 104 A HA -0.223 4.098 4.320 0.000 0.000 0.219 104 A C 2.435 180.025 177.584 0.010 0.000 1.176 104 A CA 2.526 54.567 52.037 0.006 0.000 0.631 104 A CB -1.396 17.609 19.000 0.008 0.000 0.814 104 A HN 0.520 nan 8.150 nan 0.000 0.446 105 T N -4.128 110.432 114.554 0.010 0.000 3.055 105 T HA 0.339 4.689 4.350 0.000 0.000 0.265 105 T C 1.428 176.133 174.700 0.008 0.000 1.111 105 T CA 1.190 63.296 62.100 0.010 0.000 1.118 105 T CB -0.241 68.633 68.868 0.010 0.000 0.909 105 T HN 1.788 nan 8.240 nan 0.000 0.501 106 G N 1.261 110.066 108.800 0.008 0.000 2.132 106 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 106 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 106 G C 0.115 175.020 174.900 0.008 0.000 1.000 106 G CA 0.199 45.303 45.100 0.008 0.000 0.693 106 G HN 0.575 nan 8.290 nan 0.000 0.515 107 D N 0.107 120.514 120.400 0.011 0.000 2.354 107 D HA 0.537 5.177 4.640 0.000 0.000 0.209 107 D C 1.267 177.578 176.300 0.018 0.000 1.015 107 D CA 1.459 55.467 54.000 0.013 0.000 0.867 107 D CB 0.485 41.294 40.800 0.014 0.000 0.933 107 D HN 1.007 nan 8.370 nan 0.000 0.520 108 A N -1.101 121.729 122.820 0.017 0.000 2.599 108 A HA 0.620 4.940 4.320 0.000 0.000 0.290 108 A C 0.099 177.689 177.584 0.011 0.000 1.101 108 A CA -0.566 51.481 52.037 0.017 0.000 0.674 108 A CB 1.224 20.240 19.000 0.026 0.000 1.277 108 A HN -0.083 nan 8.150 nan 0.000 0.419 109 S N -0.655 115.050 115.700 0.008 0.000 2.613 109 S HA 0.389 4.859 4.470 0.000 0.000 0.235 109 S C 0.142 174.743 174.600 0.001 0.000 1.073 109 S CA 0.467 58.669 58.200 0.004 0.000 0.899 109 S CB 0.124 63.327 63.200 0.004 0.000 0.818 109 S HN 0.525 nan 8.310 nan 0.000 0.484 110 I N 2.944 123.515 120.570 0.002 0.000 2.468 110 I HA 0.411 4.581 4.170 0.000 0.000 0.285 110 I C -1.474 174.639 176.117 -0.006 0.000 1.039 110 I CA -0.428 60.870 61.300 -0.003 0.000 1.074 110 I CB 1.844 39.843 38.000 -0.002 0.000 1.228 110 I HN 0.037 nan 8.210 nan 0.000 0.436 111 I N 6.510 127.071 120.570 -0.016 0.000 2.509 111 I HA 0.386 4.556 4.170 0.000 0.000 0.293 111 I C -0.153 175.938 176.117 -0.042 0.000 1.020 111 I CA -0.918 60.364 61.300 -0.029 0.000 1.088 111 I CB 2.283 40.263 38.000 -0.034 0.000 1.267 111 I HN 0.120 nan 8.210 nan 0.000 0.430 112 V N 5.321 125.203 119.914 -0.054 0.000 2.348 112 V HA 0.599 4.719 4.120 0.000 0.000 0.270 112 V C 0.455 176.489 176.094 -0.100 0.000 1.037 112 V CA -0.366 61.898 62.300 -0.060 0.000 0.872 112 V CB 1.153 32.948 31.823 -0.047 0.000 1.002 112 V HN 0.877 nan 8.190 nan 0.000 0.464 113 A N 4.061 126.821 122.820 -0.099 0.000 2.350 113 A HA 1.029 5.349 4.320 0.000 0.000 0.324 113 A C 0.332 177.850 177.584 -0.109 0.000 1.118 113 A CA 0.224 52.177 52.037 -0.139 0.000 0.783 113 A CB 1.893 20.808 19.000 -0.142 0.000 1.236 113 A HN 1.116 nan 8.150 nan 0.000 0.457 114 G N -0.284 108.439 108.800 -0.128 0.000 2.512 114 G HA2 0.676 4.636 3.960 0.000 0.000 0.186 114 G HA3 0.676 4.636 3.960 0.000 0.000 0.186 114 G C -0.307 174.535 174.900 -0.096 0.000 1.189 114 G CA 0.358 45.404 45.100 -0.090 0.000 0.994 114 G HN 1.881 nan 8.290 nan 0.000 0.506 115 G N -0.504 108.251 108.800 -0.074 0.000 2.732 115 G HA2 0.720 4.680 3.960 0.000 0.000 0.296 115 G HA3 0.720 4.680 3.960 0.000 0.000 0.296 115 G C -0.806 174.057 174.900 -0.061 0.000 1.448 115 G CA 0.023 45.084 45.100 -0.066 0.000 0.911 115 G HN 1.453 nan 8.290 nan 0.000 0.528 116 M N 0.006 119.572 119.600 -0.057 0.000 2.421 116 M HA 0.926 5.406 4.480 0.000 0.000 0.287 116 M C -1.545 174.728 176.300 -0.044 0.000 1.183 116 M CA -0.932 54.331 55.300 -0.062 0.000 0.916 116 M CB 2.914 35.473 32.600 -0.069 0.000 1.701 116 M HN 0.433 nan 8.290 nan 0.000 0.470 117 E N 1.043 121.215 120.200 -0.046 0.000 2.343 117 E HA 0.414 4.764 4.350 0.000 0.000 0.286 117 E C -1.831 174.762 176.600 -0.012 0.000 0.915 117 E CA -0.203 56.183 56.400 -0.024 0.000 0.784 117 E CB 2.310 31.997 29.700 -0.021 0.000 1.251 117 E HN 0.731 nan 8.360 nan 0.000 0.407 118 S N 5.618 121.323 115.700 0.008 0.000 2.252 118 S HA 0.238 4.708 4.470 0.000 0.000 0.180 118 S C 0.916 175.564 174.600 0.081 0.000 1.534 118 S CA -0.395 57.831 58.200 0.044 0.000 1.141 118 S CB -0.024 63.193 63.200 0.029 0.000 1.122 118 S HN 0.730 nan 8.310 nan 0.000 0.475 119 M N 1.553 121.204 119.600 0.085 0.000 2.195 119 M HA -0.102 4.378 4.480 0.000 0.000 0.260 119 M C 2.301 178.783 176.300 0.304 0.000 1.066 119 M CA 1.391 56.760 55.300 0.115 0.000 1.089 119 M CB -0.550 32.048 32.600 -0.004 0.000 1.377 119 M HN 0.550 nan 8.290 nan 0.000 0.411 120 S N 0.095 115.993 115.700 0.331 0.000 2.383 120 S HA -0.048 4.422 4.470 0.000 0.000 0.229 120 S C 1.736 176.420 174.600 0.140 0.000 1.030 120 S CA 1.115 59.468 58.200 0.255 0.000 1.002 120 S CB -0.094 63.170 63.200 0.106 0.000 0.829 120 S HN 0.436 nan 8.310 nan 0.000 0.467 121 M N 0.744 120.416 119.600 0.120 0.000 2.495 121 M HA 0.291 4.771 4.480 0.000 0.000 0.237 121 M C 0.690 177.047 176.300 0.095 0.000 1.131 121 M CA -0.116 55.236 55.300 0.087 0.000 1.032 121 M CB -1.159 31.481 32.600 0.066 0.000 1.513 121 M HN 0.138 nan 8.290 nan 0.000 0.488 122 A N 2.998 125.885 122.820 0.112 0.000 2.524 122 A HA 0.392 4.712 4.320 0.000 0.000 0.250 122 A C -2.120 175.523 177.584 0.098 0.000 1.078 122 A CA -0.716 51.374 52.037 0.089 0.000 0.761 122 A CB -0.689 18.356 19.000 0.076 0.000 1.012 122 A HN 0.139 nan 8.150 nan 0.000 0.500 123 P HA 0.487 nan 4.420 nan 0.000 0.284 123 P C -0.688 176.678 177.300 0.110 0.000 1.292 123 P CA -0.441 62.739 63.100 0.133 0.000 0.800 123 P CB 0.519 32.284 31.700 0.108 0.000 1.188 124 H N -1.695 117.414 119.070 0.066 0.000 2.483 124 H HA 0.612 5.168 4.556 0.000 0.000 0.338 124 H C 0.135 175.508 175.328 0.075 0.000 1.152 124 H CA -0.068 56.022 56.048 0.070 0.000 1.264 124 H CB 0.575 30.374 29.762 0.062 0.000 1.510 124 H HN 0.667 nan 8.280 nan 0.000 0.530 125 C N 0.495 119.907 119.300 0.187 0.000 3.321 125 C HA 0.981 5.441 4.460 0.000 0.000 0.329 125 C C -1.212 173.881 174.990 0.171 0.000 1.394 125 C CA -0.341 58.768 59.018 0.152 0.000 1.291 125 C CB 0.755 28.556 27.740 0.102 0.000 1.606 125 C HN 1.076 nan 8.230 nan 0.000 0.463 126 A N 0.198 123.112 122.820 0.156 0.000 2.605 126 A HA 0.689 5.009 4.320 0.000 0.000 0.294 126 A C -1.413 176.233 177.584 0.104 0.000 1.062 126 A CA -0.258 51.872 52.037 0.156 0.000 0.682 126 A CB 0.750 19.895 19.000 0.242 0.000 1.278 126 A HN 1.428 nan 8.150 nan 0.000 0.410 127 H N 2.290 121.350 119.070 -0.017 0.000 2.723 127 H HA 0.526 5.082 4.556 0.000 0.000 0.294 127 H C -0.544 174.719 175.328 -0.108 0.000 1.079 127 H CA 0.063 56.083 56.048 -0.047 0.000 1.411 127 H CB 0.572 30.310 29.762 -0.039 0.000 1.439 127 H HN 0.519 nan 8.280 nan 0.000 0.474 128 L N 4.404 125.342 121.223 -0.474 0.000 3.086 128 L HA 0.214 4.554 4.340 0.000 0.000 0.274 128 L C 2.387 179.005 176.870 -0.420 0.000 1.184 128 L CA -0.152 54.439 54.840 -0.415 0.000 1.002 128 L CB 0.232 42.145 42.059 -0.243 0.000 1.383 128 L HN 0.486 nan 8.230 nan 0.000 0.582 129 R N 1.195 121.333 120.500 -0.604 0.000 2.081 129 R HA -0.092 4.248 4.340 0.000 0.000 0.235 129 R C 2.137 178.287 176.300 -0.250 0.000 1.131 129 R CA 1.726 57.629 56.100 -0.328 0.000 0.960 129 R CB -0.150 30.049 30.300 -0.169 0.000 0.856 129 R HN 0.397 nan 8.270 nan 0.000 0.436 130 G N -0.967 107.635 108.800 -0.331 0.000 2.464 130 G HA2 0.256 4.216 3.960 0.000 0.000 0.217 130 G HA3 0.256 4.216 3.960 0.000 0.000 0.217 130 G C 0.380 175.194 174.900 -0.144 0.000 1.138 130 G CA 0.518 45.535 45.100 -0.139 0.000 0.793 130 G HN 0.689 nan 8.290 nan 0.000 0.539 131 G N -1.909 106.761 108.800 -0.217 0.000 2.592 131 G HA2 0.125 4.085 3.960 0.000 0.000 0.684 131 G HA3 0.125 4.085 3.960 0.000 0.000 0.684 131 G C -0.875 173.908 174.900 -0.195 0.000 1.291 131 G CA -0.397 44.593 45.100 -0.183 0.000 0.891 131 G HN 0.889 nan 8.290 nan 0.000 0.544 132 V N 1.918 121.724 119.914 -0.181 0.000 2.383 132 V HA 0.297 4.417 4.120 0.000 0.000 0.264 132 V C 1.244 177.298 176.094 -0.067 0.000 1.001 132 V CA -0.553 61.647 62.300 -0.167 0.000 0.828 132 V CB 1.022 32.659 31.823 -0.310 0.000 1.069 132 V HN 0.762 nan 8.190 nan 0.000 0.451 133 K N 1.996 122.370 120.400 -0.044 0.000 2.089 133 K HA -0.060 4.260 4.320 0.000 0.000 0.210 133 K C 0.532 177.133 176.600 0.002 0.000 1.048 133 K CA 1.713 57.988 56.287 -0.019 0.000 0.926 133 K CB 0.080 32.572 32.500 -0.013 0.000 0.714 133 K HN 0.681 nan 8.250 nan 0.000 0.448 134 M N -2.149 117.461 119.600 0.016 0.000 2.415 134 M HA 0.364 4.844 4.480 0.000 0.000 0.292 134 M C -1.417 174.915 176.300 0.053 0.000 1.107 134 M CA 0.343 55.663 55.300 0.033 0.000 0.927 134 M CB 2.011 34.625 32.600 0.023 0.000 1.808 134 M HN 0.326 nan 8.290 nan 0.000 0.509 135 G N 2.612 111.453 108.800 0.069 0.000 2.619 135 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 135 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 135 G C -1.673 173.304 174.900 0.128 0.000 1.256 135 G CA -0.580 44.567 45.100 0.078 0.000 0.826 135 G HN 0.839 nan 8.290 nan 0.000 0.619 136 D N -0.291 120.169 120.400 0.100 0.000 2.368 136 D HA 0.642 5.282 4.640 0.000 0.000 0.240 136 D C 0.665 177.079 176.300 0.190 0.000 1.169 136 D CA 1.154 55.211 54.000 0.093 0.000 0.906 136 D CB 0.720 41.530 40.800 0.017 0.000 1.187 136 D HN 0.761 nan 8.370 nan 0.000 0.435 137 F N -2.261 117.701 119.950 0.020 0.000 2.754 137 F HA 0.610 5.137 4.527 0.001 0.000 0.320 137 F C -1.049 174.771 175.800 0.034 0.000 1.156 137 F CA -1.266 56.750 58.000 0.026 0.000 0.950 137 F CB 1.246 40.261 39.000 0.024 0.000 1.388 137 F HN -0.084 nan 8.300 nan 0.000 0.485 138 K N 1.850 122.370 120.400 0.199 0.000 2.221 138 K HA 0.511 4.831 4.320 0.000 0.000 0.258 138 K C -1.023 175.703 176.600 0.210 0.000 0.944 138 K CA -0.939 55.389 56.287 0.069 0.000 0.823 138 K CB 1.773 34.340 32.500 0.113 0.000 1.113 138 K HN 0.484 nan 8.250 nan 0.000 0.431 139 M N 4.422 124.070 119.600 0.079 0.000 2.108 139 M HA 0.115 4.595 4.480 0.000 0.000 0.354 139 M C 0.760 177.195 176.300 0.224 0.000 1.229 139 M CA -0.527 54.895 55.300 0.204 0.000 1.081 139 M CB 0.513 33.205 32.600 0.154 0.000 1.606 139 M HN 0.600 nan 8.290 nan 0.000 0.467 140 I N 1.617 122.290 120.570 0.172 0.000 2.533 140 I HA 0.043 4.213 4.170 0.000 0.000 0.197 140 I C 1.124 177.190 176.117 -0.086 0.000 1.052 140 I CA 1.415 62.762 61.300 0.078 0.000 1.375 140 I CB -0.353 37.676 38.000 0.048 0.000 1.199 140 I HN 0.810 nan 8.210 nan 0.000 0.407 141 D N -2.330 117.925 120.400 -0.242 0.000 2.756 141 D HA -0.172 4.468 4.640 0.000 0.000 0.661 141 D C 1.310 177.476 176.300 -0.224 0.000 0.574 141 D CA 1.283 54.986 54.000 -0.495 0.000 1.160 141 D CB -0.332 40.298 40.800 -0.283 0.000 1.400 141 D HN 0.804 nan 8.370 nan 0.000 0.314 142 T N -0.319 114.174 114.554 -0.101 0.000 11.214 142 T HA -0.457 3.893 4.350 0.000 0.000 0.418 142 T C 1.597 176.283 174.700 -0.024 0.000 1.447 142 T CA 2.834 64.910 62.100 -0.039 0.000 2.420 142 T CB -1.935 66.923 68.868 -0.016 0.000 2.901 142 T HN 0.380 nan 8.240 nan 0.000 1.010 143 M N 0.614 120.197 119.600 -0.027 0.000 2.077 143 M HA 0.066 4.546 4.480 0.000 0.000 0.261 143 M C 2.317 178.617 176.300 0.001 0.000 1.070 143 M CA 2.341 57.635 55.300 -0.011 0.000 1.125 143 M CB -0.195 32.404 32.600 -0.001 0.000 1.339 143 M HN 0.492 nan 8.290 nan 0.000 0.409 144 I N 0.427 121.005 120.570 0.013 0.000 2.162 144 I HA -0.244 3.926 4.170 0.000 0.000 0.238 144 I C 2.391 178.540 176.117 0.054 0.000 1.076 144 I CA 1.375 62.718 61.300 0.071 0.000 1.353 144 I CB -1.164 36.885 38.000 0.082 0.000 1.063 144 I HN 0.314 nan 8.210 nan 0.000 0.408 145 K N 1.317 121.729 120.400 0.020 0.000 2.097 145 K HA -0.165 4.155 4.320 0.000 0.000 0.205 145 K C 1.313 177.908 176.600 -0.008 0.000 1.050 145 K CA 1.761 58.053 56.287 0.010 0.000 0.938 145 K CB -0.128 32.372 32.500 0.001 0.000 0.718 145 K HN 0.144 nan 8.250 nan 0.000 0.442 146 D N -1.769 118.625 120.400 -0.010 0.000 2.392 146 D HA 0.181 4.821 4.640 0.000 0.000 0.206 146 D C 1.132 177.425 176.300 -0.011 0.000 1.046 146 D CA 0.890 54.882 54.000 -0.015 0.000 0.865 146 D CB 0.913 41.707 40.800 -0.010 0.000 0.969 146 D HN 0.382 nan 8.370 nan 0.000 0.509 147 G N -0.783 108.012 108.800 -0.009 0.000 2.945 147 G HA2 0.184 4.144 3.960 0.000 0.000 0.225 147 G HA3 0.184 4.144 3.960 0.000 0.000 0.225 147 G C 0.956 175.840 174.900 -0.027 0.000 1.046 147 G CA -0.065 45.027 45.100 -0.013 0.000 0.842 147 G HN 0.186 nan 8.290 nan 0.000 0.543 148 L N 0.617 121.825 121.223 -0.026 0.000 3.174 148 L HA 0.284 4.624 4.340 0.000 0.000 0.283 148 L C -0.051 176.734 176.870 -0.141 0.000 1.187 148 L CA 0.231 55.010 54.840 -0.101 0.000 1.018 148 L CB 1.303 43.383 42.059 0.035 0.000 1.433 148 L HN -0.041 nan 8.230 nan 0.000 0.593 149 T N -0.939 113.601 114.554 -0.023 0.000 2.856 149 T HA 0.255 4.605 4.350 0.000 0.000 0.283 149 T C -0.827 173.862 174.700 -0.019 0.000 1.008 149 T CA -0.485 61.621 62.100 0.010 0.000 0.997 149 T CB 2.606 71.506 68.868 0.054 0.000 0.992 149 T HN -0.098 nan 8.240 nan 0.000 0.454 150 D N 0.921 121.308 120.400 -0.022 0.000 2.389 150 D HA 0.429 5.069 4.640 0.000 0.000 0.247 150 D C 0.918 177.151 176.300 -0.112 0.000 1.128 150 D CA -0.213 53.773 54.000 -0.025 0.000 0.884 150 D CB 0.754 41.516 40.800 -0.063 0.000 1.194 150 D HN 0.573 nan 8.370 nan 0.000 0.441 151 A N 2.933 125.625 122.820 -0.214 0.000 2.178 151 A HA 0.058 4.378 4.320 0.000 0.000 0.211 151 A C 1.184 178.406 177.584 -0.603 0.000 1.157 151 A CA 0.427 52.184 52.037 -0.466 0.000 0.780 151 A CB -0.349 18.252 19.000 -0.666 0.000 0.828 151 A HN 0.638 nan 8.150 nan 0.000 0.476 152 F N -3.100 116.712 119.950 -0.231 0.000 2.383 152 F HA 0.172 4.699 4.527 0.000 0.000 0.287 152 F C 1.722 177.181 175.800 -0.568 0.000 1.069 152 F CA 0.643 58.406 58.000 -0.396 0.000 1.402 152 F CB -0.061 38.659 39.000 -0.466 0.000 1.116 152 F HN 0.201 nan 8.300 nan 0.000 0.549 153 Y N -0.634 119.568 120.300 -0.162 0.000 2.444 153 Y HA 0.397 4.947 4.550 -0.000 0.000 0.252 153 Y C 1.860 177.514 175.900 -0.410 0.000 1.091 153 Y CA 0.222 58.106 58.100 -0.361 0.000 1.276 153 Y CB 0.626 38.649 38.460 -0.727 0.000 1.170 153 Y HN 0.095 nan 8.280 nan 0.000 0.517 154 G N 0.241 108.888 108.800 -0.254 0.000 2.143 154 G HA2 -0.316 3.644 3.960 0.000 0.000 0.249 154 G HA3 -0.316 3.644 3.960 0.000 0.000 0.249 154 G C -0.278 174.612 174.900 -0.016 0.000 0.981 154 G CA 0.373 45.406 45.100 -0.113 0.000 0.665 154 G HN 0.414 nan 8.290 nan 0.000 0.528 155 Y N -0.843 119.525 120.300 0.113 0.000 2.567 155 Y HA 0.829 5.378 4.550 -0.000 0.000 0.333 155 Y C 0.436 176.370 175.900 0.057 0.000 1.106 155 Y CA -2.680 55.470 58.100 0.084 0.000 1.157 155 Y CB 0.554 39.048 38.460 0.057 0.000 1.277 155 Y HN 0.277 nan 8.280 nan 0.000 0.490 156 H N 2.497 121.682 119.070 0.191 0.000 2.607 156 H HA 0.155 4.711 4.556 0.000 0.000 0.367 156 H C 0.935 176.211 175.328 -0.088 0.000 1.181 156 H CA -0.290 55.768 56.048 0.016 0.000 1.402 156 H CB 1.233 30.955 29.762 -0.066 0.000 1.474 156 H HN 0.823 nan 8.280 nan 0.000 0.596 157 M N 2.580 121.789 119.600 -0.652 0.000 2.202 157 M HA -0.109 4.371 4.480 0.000 0.000 0.262 157 M C 2.214 178.089 176.300 -0.709 0.000 1.063 157 M CA 1.382 56.405 55.300 -0.462 0.000 1.097 157 M CB -1.380 31.070 32.600 -0.250 0.000 1.382 157 M HN 0.781 nan 8.290 nan 0.000 0.413 158 G N -0.909 107.517 108.800 -0.623 0.000 2.586 158 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 158 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 158 G C 1.519 175.836 174.900 -0.972 0.000 1.128 158 G CA 1.196 45.542 45.100 -1.256 0.000 0.774 158 G HN 0.420 nan 8.290 nan 0.000 0.543 159 T N 0.049 114.232 114.554 -0.618 0.000 3.042 159 T HA -0.024 4.326 4.350 0.000 0.000 0.245 159 T C 2.804 177.232 174.700 -0.452 0.000 1.029 159 T CA 1.385 63.220 62.100 -0.442 0.000 1.120 159 T CB -0.114 68.492 68.868 -0.437 0.000 0.917 159 T HN 0.482 nan 8.240 nan 0.000 0.467 160 T N 0.815 115.136 114.554 -0.388 0.000 2.915 160 T HA 0.127 4.477 4.350 0.000 0.000 0.269 160 T C 2.188 176.698 174.700 -0.316 0.000 1.071 160 T CA 0.968 62.905 62.100 -0.271 0.000 1.132 160 T CB -0.379 68.424 68.868 -0.109 0.000 0.878 160 T HN 0.256 nan 8.240 nan 0.000 0.479 161 A N 1.602 124.112 122.820 -0.517 0.000 1.968 161 A HA -0.011 4.309 4.320 0.000 0.000 0.217 161 A C 2.464 179.882 177.584 -0.277 0.000 1.169 161 A CA 1.022 52.760 52.037 -0.497 0.000 0.638 161 A CB -0.441 17.935 19.000 -1.039 0.000 0.812 161 A HN 0.396 nan 8.150 nan 0.000 0.446 162 E N 0.650 120.688 120.200 -0.269 0.000 2.077 162 E HA -0.180 4.170 4.350 0.000 0.000 0.193 162 E C 1.722 178.246 176.600 -0.127 0.000 0.989 162 E CA 1.201 57.513 56.400 -0.146 0.000 0.800 162 E CB -0.411 29.212 29.700 -0.130 0.000 0.746 162 E HN 0.556 nan 8.360 nan 0.000 0.452 163 N N 0.448 119.043 118.700 -0.174 0.000 2.061 163 N HA -0.149 4.591 4.740 0.000 0.000 0.193 163 N C 1.953 177.428 175.510 -0.059 0.000 1.030 163 N CA 1.063 54.034 53.050 -0.132 0.000 0.856 163 N CB -0.542 37.848 38.487 -0.162 0.000 1.023 163 N HN 0.009 nan 8.380 nan 0.000 0.424 164 V N 1.047 120.930 119.914 -0.052 0.000 2.548 164 V HA -0.124 3.996 4.120 0.000 0.000 0.249 164 V C 2.244 178.382 176.094 0.073 0.000 1.055 164 V CA 1.402 63.718 62.300 0.027 0.000 1.065 164 V CB -0.958 30.853 31.823 -0.021 0.000 0.681 164 V HN 0.309 nan 8.190 nan 0.000 0.462 165 A N 1.081 123.912 122.820 0.018 0.000 1.837 165 A HA -0.305 4.015 4.320 0.000 0.000 0.216 165 A C 2.239 179.865 177.584 0.071 0.000 1.210 165 A CA 2.468 54.531 52.037 0.043 0.000 0.632 165 A CB -0.628 18.381 19.000 0.016 0.000 0.843 165 A HN 0.556 nan 8.150 nan 0.000 0.448 166 K N -0.357 120.061 120.400 0.030 0.000 2.113 166 K HA -0.242 4.078 4.320 0.000 0.000 0.208 166 K C 2.370 178.984 176.600 0.022 0.000 1.047 166 K CA 1.569 57.867 56.287 0.018 0.000 0.928 166 K CB -0.278 32.215 32.500 -0.011 0.000 0.716 166 K HN 0.705 nan 8.250 nan 0.000 0.446 167 Q N -0.013 119.809 119.800 0.037 0.000 2.135 167 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 167 Q C 0.617 176.610 176.000 -0.012 0.000 0.981 167 Q CA 1.561 57.375 55.803 0.018 0.000 0.856 167 Q CB 0.023 28.806 28.738 0.076 0.000 0.902 167 Q HN 0.500 nan 8.270 nan 0.000 0.425 168 W N 1.207 122.486 121.300 -0.035 0.000 3.015 168 W HA 0.293 4.952 4.660 -0.000 0.000 0.429 168 W C -0.298 176.210 176.519 -0.018 0.000 0.976 168 W CA -0.310 57.019 57.345 -0.027 0.000 2.086 168 W CB 0.413 29.856 29.460 -0.028 0.000 1.125 168 W HN 0.219 nan 8.180 nan 0.000 0.721 169 Q N 0.691 120.559 119.800 0.115 0.000 2.416 169 Q HA -0.225 4.115 4.340 0.000 0.000 0.319 169 Q C -0.432 175.631 176.000 0.105 0.000 1.318 169 Q CA 0.444 56.292 55.803 0.075 0.000 0.915 169 Q CB -1.726 27.033 28.738 0.035 0.000 1.184 169 Q HN 0.339 nan 8.270 nan 0.000 0.444 170 L N 1.048 122.340 121.223 0.115 0.000 2.283 170 L HA 0.247 4.587 4.340 0.000 0.000 0.287 170 L C 1.151 178.060 176.870 0.065 0.000 1.073 170 L CA -0.405 54.491 54.840 0.094 0.000 0.822 170 L CB 0.740 42.848 42.059 0.082 0.000 1.186 170 L HN 0.256 nan 8.230 nan 0.000 0.436 171 S N 3.161 118.898 115.700 0.061 0.000 2.633 171 S HA 0.176 4.646 4.470 0.000 0.000 0.257 171 S C 1.045 175.676 174.600 0.051 0.000 1.265 171 S CA -0.424 57.806 58.200 0.049 0.000 0.980 171 S CB 0.937 64.164 63.200 0.045 0.000 1.017 171 S HN 0.695 nan 8.310 nan 0.000 0.577 172 R N -0.370 120.157 120.500 0.046 0.000 2.236 172 R HA 0.011 4.351 4.340 0.000 0.000 0.208 172 R C 0.692 177.024 176.300 0.053 0.000 1.036 172 R CA 1.029 57.158 56.100 0.049 0.000 1.001 172 R CB -0.293 30.031 30.300 0.040 0.000 0.896 172 R HN 0.674 nan 8.270 nan 0.000 0.464 173 D N -0.018 120.413 120.400 0.051 0.000 2.149 173 D HA -0.147 4.493 4.640 0.000 0.000 0.206 173 D C 1.391 177.732 176.300 0.068 0.000 0.967 173 D CA 0.910 54.942 54.000 0.053 0.000 0.848 173 D CB -0.116 40.711 40.800 0.045 0.000 0.998 173 D HN 0.281 nan 8.370 nan 0.000 0.474 174 E N 0.357 120.599 120.200 0.071 0.000 2.265 174 E HA -0.170 4.180 4.350 0.000 0.000 0.196 174 E C 1.674 178.336 176.600 0.104 0.000 0.996 174 E CA 0.812 57.264 56.400 0.086 0.000 0.832 174 E CB 0.188 29.936 29.700 0.079 0.000 0.756 174 E HN 0.313 nan 8.360 nan 0.000 0.491 175 Q N -0.394 119.461 119.800 0.092 0.000 2.297 175 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 175 Q C 1.427 177.508 176.000 0.136 0.000 0.931 175 Q CA 0.854 56.717 55.803 0.100 0.000 0.885 175 Q CB 0.303 29.089 28.738 0.080 0.000 0.991 175 Q HN 0.207 nan 8.270 nan 0.000 0.498 176 D N 1.283 121.748 120.400 0.109 0.000 2.084 176 D HA -0.124 4.516 4.640 0.000 0.000 0.196 176 D C 1.837 178.205 176.300 0.113 0.000 0.985 176 D CA 1.449 55.509 54.000 0.099 0.000 0.826 176 D CB -0.337 40.503 40.800 0.067 0.000 0.978 176 D HN 0.218 nan 8.370 nan 0.000 0.456 177 A N 0.232 123.116 122.820 0.106 0.000 1.958 177 A HA -0.242 4.078 4.320 0.000 0.000 0.221 177 A C 2.130 179.779 177.584 0.108 0.000 1.178 177 A CA 1.408 53.498 52.037 0.089 0.000 0.642 177 A CB -1.044 18.006 19.000 0.083 0.000 0.816 177 A HN 0.284 nan 8.150 nan 0.000 0.453 178 F N 0.430 120.397 119.950 0.029 0.000 2.163 178 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 178 F C 2.535 178.350 175.800 0.025 0.000 1.094 178 F CA 1.060 59.077 58.000 0.029 0.000 1.290 178 F CB -0.437 38.584 39.000 0.036 0.000 1.017 178 F HN 0.238 nan 8.300 nan 0.000 0.483 179 A N -0.448 122.570 122.820 0.330 0.000 1.930 179 A HA -0.081 4.239 4.320 0.000 0.000 0.217 179 A C 2.227 179.853 177.584 0.070 0.000 1.175 179 A CA 1.833 53.998 52.037 0.212 0.000 0.627 179 A CB -1.244 17.854 19.000 0.162 0.000 0.815 179 A HN 0.249 nan 8.150 nan 0.000 0.443 180 V N -0.343 119.598 119.914 0.045 0.000 2.379 180 V HA -0.145 3.975 4.120 0.000 0.000 0.245 180 V C 2.962 179.034 176.094 -0.036 0.000 1.044 180 V CA 1.675 63.976 62.300 0.003 0.000 1.036 180 V CB -1.117 30.712 31.823 0.010 0.000 0.664 180 V HN 0.568 nan 8.190 nan 0.000 0.453 181 A N -0.677 122.101 122.820 -0.069 0.000 2.015 181 A HA -0.164 4.156 4.320 0.000 0.000 0.219 181 A C 2.451 179.939 177.584 -0.159 0.000 1.163 181 A CA 1.921 53.886 52.037 -0.120 0.000 0.646 181 A CB -0.427 18.476 19.000 -0.163 0.000 0.806 181 A HN 0.482 nan 8.150 nan 0.000 0.448 182 S N -1.551 114.042 115.700 -0.180 0.000 2.503 182 S HA -0.013 4.457 4.470 0.000 0.000 0.217 182 S C 1.717 176.285 174.600 -0.053 0.000 0.999 182 S CA 0.437 58.550 58.200 -0.144 0.000 0.914 182 S CB -0.188 62.923 63.200 -0.147 0.000 0.782 182 S HN 0.530 nan 8.310 nan 0.000 0.520 183 Q N 0.938 120.712 119.800 -0.044 0.000 2.424 183 Q HA 0.215 4.555 4.340 0.000 0.000 0.204 183 Q C 1.228 177.201 176.000 -0.046 0.000 0.933 183 Q CA 0.380 56.156 55.803 -0.044 0.000 0.929 183 Q CB -0.192 28.518 28.738 -0.046 0.000 1.037 183 Q HN 0.689 nan 8.270 nan 0.000 0.511 184 N N 0.251 118.925 118.700 -0.043 0.000 2.278 184 N HA -0.022 4.718 4.740 0.000 0.000 0.181 184 N C 1.246 176.739 175.510 -0.027 0.000 1.023 184 N CA 0.356 53.385 53.050 -0.034 0.000 0.862 184 N CB 0.272 38.737 38.487 -0.037 0.000 1.003 184 N HN 0.068 nan 8.380 nan 0.000 0.431 185 K N 0.832 121.210 120.400 -0.037 0.000 2.439 185 K HA 0.079 4.399 4.320 0.000 0.000 0.197 185 K C 1.701 178.309 176.600 0.013 0.000 1.041 185 K CA 0.414 56.684 56.287 -0.028 0.000 0.970 185 K CB 0.178 32.647 32.500 -0.052 0.000 0.773 185 K HN 0.138 nan 8.250 nan 0.000 0.479 186 A N 1.446 124.287 122.820 0.034 0.000 1.903 186 A HA -0.100 4.220 4.320 0.000 0.000 0.213 186 A C 2.079 179.730 177.584 0.112 0.000 1.185 186 A CA 0.813 52.916 52.037 0.111 0.000 0.628 186 A CB -0.102 18.934 19.000 0.059 0.000 0.830 186 A HN 0.136 nan 8.150 nan 0.000 0.446 187 E N 0.358 120.575 120.200 0.029 0.000 2.106 187 E HA -0.119 4.231 4.350 0.000 0.000 0.192 187 E C 2.177 178.811 176.600 0.057 0.000 0.984 187 E CA 1.084 57.502 56.400 0.030 0.000 0.806 187 E CB -0.170 29.530 29.700 0.000 0.000 0.750 187 E HN 0.483 nan 8.360 nan 0.000 0.458 188 A N 1.332 124.167 122.820 0.025 0.000 1.841 188 A HA -0.039 4.281 4.320 0.000 0.000 0.214 188 A C 2.425 179.991 177.584 -0.030 0.000 1.195 188 A CA 1.936 53.972 52.037 -0.001 0.000 0.611 188 A CB -0.820 18.168 19.000 -0.020 0.000 0.835 188 A HN 0.308 nan 8.150 nan 0.000 0.443 189 A N -1.025 121.757 122.820 -0.063 0.000 2.076 189 A HA -0.196 4.124 4.320 0.000 0.000 0.220 189 A C 2.097 179.519 177.584 -0.271 0.000 1.160 189 A CA 1.856 53.753 52.037 -0.233 0.000 0.653 189 A CB -0.485 18.305 19.000 -0.350 0.000 0.801 189 A HN 0.715 nan 8.150 nan 0.000 0.455 190 Q N -0.145 119.683 119.800 0.046 0.000 2.008 190 Q HA -0.123 4.217 4.340 0.000 0.000 0.196 190 Q C 1.930 177.986 176.000 0.095 0.000 0.973 190 Q CA 1.423 57.356 55.803 0.216 0.000 0.826 190 Q CB -0.118 28.786 28.738 0.276 0.000 0.894 190 Q HN 0.634 nan 8.270 nan 0.000 0.439 191 K N 0.569 121.009 120.400 0.067 0.000 2.074 191 K HA -0.193 4.127 4.320 0.000 0.000 0.209 191 K C 1.630 178.232 176.600 0.004 0.000 1.048 191 K CA 1.574 57.886 56.287 0.041 0.000 0.926 191 K CB -0.210 32.311 32.500 0.035 0.000 0.713 191 K HN 0.302 nan 8.250 nan 0.000 0.444 192 D N -0.374 120.007 120.400 -0.032 0.000 2.104 192 D HA -0.122 4.518 4.640 0.000 0.000 0.194 192 D C 1.352 177.615 176.300 -0.062 0.000 0.994 192 D CA 1.860 55.824 54.000 -0.059 0.000 0.830 192 D CB -0.252 40.488 40.800 -0.100 0.000 0.959 192 D HN 0.498 nan 8.370 nan 0.000 0.452 193 G N -0.364 108.385 108.800 -0.084 0.000 2.138 193 G HA2 -0.285 3.675 3.960 0.000 0.000 0.193 193 G HA3 -0.285 3.675 3.960 0.000 0.000 0.193 193 G C 0.823 175.652 174.900 -0.119 0.000 0.998 193 G CA 0.088 45.155 45.100 -0.055 0.000 0.668 193 G HN 0.292 nan 8.290 nan 0.000 0.516 194 R N -0.780 119.556 120.500 -0.273 0.000 2.357 194 R HA 0.187 4.527 4.340 0.000 0.000 0.202 194 R C 1.384 177.486 176.300 -0.330 0.000 1.047 194 R CA 0.764 56.677 56.100 -0.311 0.000 1.034 194 R CB -0.219 29.848 30.300 -0.387 0.000 0.875 194 R HN 0.417 nan 8.270 nan 0.000 0.473 195 F N 0.177 120.094 119.950 -0.055 0.000 2.656 195 F HA 0.161 4.688 4.527 0.000 0.000 0.291 195 F C 2.101 177.825 175.800 -0.128 0.000 1.122 195 F CA -0.187 57.761 58.000 -0.086 0.000 1.427 195 F CB -0.174 38.796 39.000 -0.050 0.000 1.125 195 F HN -0.187 nan 8.300 nan 0.000 0.583 196 K N 0.852 121.286 120.400 0.057 0.000 2.001 196 K HA -0.249 4.071 4.320 0.000 0.000 0.223 196 K C 1.790 178.334 176.600 -0.092 0.000 1.055 196 K CA 2.315 58.601 56.287 -0.001 0.000 0.965 196 K CB -0.300 32.196 32.500 -0.005 0.000 0.730 196 K HN 0.039 nan 8.250 nan 0.000 0.449 197 D N 0.167 120.471 120.400 -0.160 0.000 2.126 197 D HA -0.221 4.419 4.640 0.000 0.000 0.190 197 D C 1.853 177.743 176.300 -0.684 0.000 1.001 197 D CA 2.001 55.818 54.000 -0.305 0.000 0.841 197 D CB -0.239 40.429 40.800 -0.220 0.000 0.949 197 D HN 0.592 nan 8.370 nan 0.000 0.446 198 E N 0.352 119.977 120.200 -0.957 0.000 2.274 198 E HA -0.070 4.280 4.350 0.000 0.000 0.194 198 E C 0.871 177.276 176.600 -0.324 0.000 0.996 198 E CA 0.312 56.115 56.400 -0.995 0.000 0.840 198 E CB 0.009 29.320 29.700 -0.648 0.000 0.772 198 E HN 0.262 nan 8.360 nan 0.000 0.491 199 I N 2.620 123.080 120.570 -0.183 0.000 2.416 199 I HA 0.111 4.282 4.170 0.000 0.000 0.288 199 I C -0.225 175.870 176.117 -0.036 0.000 1.051 199 I CA -0.638 60.624 61.300 -0.063 0.000 1.375 199 I CB 1.604 39.598 38.000 -0.010 0.000 1.407 199 I HN -0.017 nan 8.210 nan 0.000 0.516 200 V N 9.413 129.329 119.914 0.003 0.000 2.394 200 V HA 0.400 4.520 4.120 0.000 0.000 0.282 200 V C -2.166 173.971 176.094 0.072 0.000 1.031 200 V CA -2.014 60.305 62.300 0.032 0.000 0.881 200 V CB 1.760 33.606 31.823 0.039 0.000 0.982 200 V HN 0.534 nan 8.190 nan 0.000 0.451 201 P HA 0.136 nan 4.420 nan 0.000 0.265 201 P C -1.228 176.164 177.300 0.153 0.000 1.193 201 P CA 0.266 63.429 63.100 0.105 0.000 0.765 201 P CB 0.151 31.886 31.700 0.058 0.000 0.823 202 F N 4.290 124.260 119.950 0.033 0.000 2.436 202 F HA 0.418 4.944 4.527 -0.000 0.000 0.340 202 F C -0.384 175.429 175.800 0.021 0.000 1.113 202 F CA -1.043 56.946 58.000 -0.019 0.000 1.022 202 F CB 0.752 39.675 39.000 -0.130 0.000 1.128 202 F HN 0.109 nan 8.300 nan 0.000 0.466 203 I N 7.719 127.845 120.570 -0.741 0.000 2.291 203 I HA 0.161 4.331 4.170 0.000 0.000 0.292 203 I C -0.426 175.243 176.117 -0.746 0.000 1.064 203 I CA -0.555 60.425 61.300 -0.532 0.000 1.269 203 I CB 0.745 38.530 38.000 -0.358 0.000 1.418 203 I HN 0.226 nan 8.210 nan 0.000 0.485 204 V N 7.650 127.382 119.914 -0.304 0.000 2.387 204 V HA 0.099 4.219 4.120 0.000 0.000 0.260 204 V C 0.717 176.761 176.094 -0.083 0.000 1.054 204 V CA -0.801 61.439 62.300 -0.100 0.000 0.967 204 V CB 0.136 32.069 31.823 0.184 0.000 1.036 204 V HN 0.518 nan 8.190 nan 0.000 0.481 205 K N 4.213 124.551 120.400 -0.102 0.000 2.402 205 K HA 0.295 4.615 4.320 0.000 0.000 0.285 205 K C 0.505 177.094 176.600 -0.018 0.000 1.054 205 K CA 0.181 56.429 56.287 -0.065 0.000 1.001 205 K CB 0.956 33.418 32.500 -0.063 0.000 0.946 205 K HN 0.818 nan 8.250 nan 0.000 0.473 206 G N 3.819 112.611 108.800 -0.014 0.000 2.744 206 G HA2 0.132 4.092 3.960 0.000 0.000 0.309 206 G HA3 0.132 4.092 3.960 0.000 0.000 0.309 206 G C 1.114 176.011 174.900 -0.004 0.000 1.328 206 G CA -0.737 44.363 45.100 -0.000 0.000 1.034 206 G HN 0.491 nan 8.290 nan 0.000 0.518 207 R N 2.297 122.796 120.500 -0.001 0.000 2.153 207 R HA -0.189 4.151 4.340 0.000 0.000 0.252 207 R C 0.030 176.329 176.300 -0.002 0.000 1.158 207 R CA 1.248 57.347 56.100 -0.002 0.000 0.975 207 R CB -0.418 29.883 30.300 0.002 0.000 0.871 207 R HN 0.458 nan 8.270 nan 0.000 0.450 208 K N 0.328 120.728 120.400 0.000 0.000 3.122 208 K HA 0.411 4.731 4.320 0.000 0.000 0.193 208 K C -0.672 175.928 176.600 0.000 0.000 1.141 208 K CA 0.262 56.549 56.287 -0.000 0.000 0.975 208 K CB 1.271 33.771 32.500 0.001 0.000 1.173 208 K HN 0.478 nan 8.250 nan 0.000 0.546 209 G N 1.926 110.724 108.800 -0.002 0.000 2.881 209 G HA2 -0.138 3.822 3.960 0.000 0.000 0.597 209 G HA3 -0.138 3.822 3.960 0.000 0.000 0.597 209 G C -1.544 173.355 174.900 -0.002 0.000 1.188 209 G CA -1.135 43.964 45.100 -0.002 0.000 1.218 209 G HN 0.337 nan 8.290 nan 0.000 0.544 210 D N 0.916 121.310 120.400 -0.009 0.000 2.308 210 D HA 0.637 5.277 4.640 0.000 0.000 0.251 210 D C 0.698 176.992 176.300 -0.010 0.000 1.127 210 D CA 0.093 54.083 54.000 -0.016 0.000 0.876 210 D CB 0.700 41.483 40.800 -0.028 0.000 1.176 210 D HN 0.440 nan 8.370 nan 0.000 0.446 211 I N 2.357 122.924 120.570 -0.006 0.000 2.533 211 I HA 0.181 4.351 4.170 0.000 0.000 0.290 211 I C -0.352 175.774 176.117 0.016 0.000 1.056 211 I CA -0.750 60.556 61.300 0.011 0.000 1.057 211 I CB 2.378 40.395 38.000 0.029 0.000 1.240 211 I HN 0.199 nan 8.210 nan 0.000 0.423 212 T N 5.368 119.934 114.554 0.019 0.000 2.762 212 T HA 0.280 4.630 4.350 0.000 0.000 0.303 212 T C 0.018 174.768 174.700 0.083 0.000 0.977 212 T CA -0.349 61.769 62.100 0.031 0.000 0.961 212 T CB 0.629 69.504 68.868 0.011 0.000 0.944 212 T HN 0.191 nan 8.240 nan 0.000 0.481 213 V N 5.257 125.271 119.914 0.168 0.000 2.439 213 V HA 0.209 4.329 4.120 0.000 0.000 0.271 213 V C 0.864 177.071 176.094 0.188 0.000 1.040 213 V CA -0.260 62.161 62.300 0.202 0.000 1.002 213 V CB 0.478 32.527 31.823 0.376 0.000 1.000 213 V HN 0.945 nan 8.190 nan 0.000 0.477 214 D N 2.750 123.217 120.400 0.112 0.000 2.594 214 D HA 0.415 5.055 4.640 0.000 0.000 0.256 214 D C -0.029 176.310 176.300 0.065 0.000 1.393 214 D CA 0.173 54.229 54.000 0.093 0.000 0.797 214 D CB 1.054 41.895 40.800 0.068 0.000 1.110 214 D HN 0.569 nan 8.370 nan 0.000 0.495 215 A N 0.104 122.953 122.820 0.048 0.000 2.572 215 A HA 0.486 4.806 4.320 0.000 0.000 0.295 215 A C -1.372 176.195 177.584 -0.028 0.000 1.072 215 A CA -0.792 51.257 52.037 0.019 0.000 0.691 215 A CB 1.437 20.464 19.000 0.044 0.000 1.291 215 A HN -0.041 nan 8.150 nan 0.000 0.404 216 D N 1.731 122.082 120.400 -0.082 0.000 2.383 216 D HA 0.193 4.833 4.640 0.000 0.000 0.252 216 D C 0.681 176.946 176.300 -0.059 0.000 1.166 216 D CA 0.363 54.294 54.000 -0.115 0.000 0.879 216 D CB 1.087 41.750 40.800 -0.230 0.000 1.164 216 D HN 0.721 nan 8.370 nan 0.000 0.462 217 E N 1.416 121.591 120.200 -0.042 0.000 2.501 217 E HA -0.051 4.299 4.350 0.000 0.000 0.200 217 E C 0.373 177.012 176.600 0.066 0.000 1.016 217 E CA -0.241 56.159 56.400 -0.001 0.000 0.921 217 E CB 0.097 29.779 29.700 -0.031 0.000 1.034 217 E HN 0.391 nan 8.360 nan 0.000 0.468 218 Y N 1.216 121.454 120.300 -0.104 0.000 2.467 218 Y HA 0.362 4.912 4.550 -0.000 0.000 0.250 218 Y C 0.290 176.124 175.900 -0.110 0.000 1.155 218 Y CA -0.929 57.118 58.100 -0.089 0.000 1.249 218 Y CB 0.573 38.985 38.460 -0.080 0.000 1.146 218 Y HN -0.020 nan 8.280 nan 0.000 0.524 219 I N 4.515 125.012 120.570 -0.122 0.000 2.471 219 I HA 0.114 4.284 4.170 0.000 0.000 0.286 219 I C 0.108 175.983 176.117 -0.403 0.000 1.079 219 I CA -0.094 61.069 61.300 -0.228 0.000 1.398 219 I CB 0.400 38.288 38.000 -0.186 0.000 1.403 219 I HN 0.063 nan 8.210 nan 0.000 0.530 220 R N 4.731 125.007 120.500 -0.374 0.000 2.486 220 R HA 0.474 4.814 4.340 0.000 0.000 0.286 220 R C -1.095 174.975 176.300 -0.383 0.000 0.999 220 R CA -0.817 55.071 56.100 -0.355 0.000 0.993 220 R CB 0.694 30.861 30.300 -0.220 0.000 1.084 220 R HN 0.519 nan 8.270 nan 0.000 0.487 221 H N 0.213 119.258 119.070 -0.042 0.000 2.641 221 H HA 0.355 4.911 4.556 -0.000 0.000 0.295 221 H C 0.511 175.825 175.328 -0.024 0.000 1.070 221 H CA 0.401 56.434 56.048 -0.025 0.000 1.257 221 H CB 1.464 31.215 29.762 -0.019 0.000 1.393 221 H HN 1.072 nan 8.280 nan 0.000 0.464 222 G N 1.948 110.781 108.800 0.055 0.000 2.226 222 G HA2 -0.074 3.886 3.960 0.000 0.000 0.176 222 G HA3 -0.074 3.886 3.960 0.000 0.000 0.176 222 G C 0.240 175.143 174.900 0.004 0.000 1.042 222 G CA -0.423 44.696 45.100 0.032 0.000 0.732 222 G HN 0.873 nan 8.290 nan 0.000 0.494 223 A N 0.312 123.123 122.820 -0.015 0.000 2.477 223 A HA 0.784 5.104 4.320 0.000 0.000 0.246 223 A C 0.952 178.528 177.584 -0.012 0.000 1.078 223 A CA 1.334 53.358 52.037 -0.023 0.000 0.770 223 A CB 0.382 19.359 19.000 -0.038 0.000 1.011 223 A HN 2.039 nan 8.150 nan 0.000 0.494 224 T N -0.459 114.090 114.554 -0.008 0.000 2.883 224 T HA 0.455 4.805 4.350 0.000 0.000 0.296 224 T C 0.294 174.995 174.700 0.003 0.000 1.117 224 T CA -0.566 61.533 62.100 -0.002 0.000 1.006 224 T CB 0.875 69.743 68.868 0.000 0.000 1.191 224 T HN 0.603 nan 8.240 nan 0.000 0.508 225 L N 0.835 122.062 121.223 0.007 0.000 2.622 225 L HA 0.180 4.520 4.340 0.000 0.000 0.233 225 L C 1.746 178.624 176.870 0.012 0.000 1.156 225 L CA 1.355 56.204 54.840 0.014 0.000 0.866 225 L CB -0.841 41.228 42.059 0.016 0.000 0.980 225 L HN 0.870 nan 8.230 nan 0.000 0.448 226 D N -1.575 118.830 120.400 0.008 0.000 2.149 226 D HA -0.125 4.515 4.640 0.000 0.000 0.206 226 D C 2.066 178.369 176.300 0.005 0.000 0.967 226 D CA 1.287 55.291 54.000 0.006 0.000 0.848 226 D CB 0.445 41.248 40.800 0.004 0.000 0.998 226 D HN 0.482 nan 8.370 nan 0.000 0.474 227 S N 0.167 115.869 115.700 0.002 0.000 2.371 227 S HA -0.144 4.326 4.470 0.000 0.000 0.224 227 S C 2.085 176.686 174.600 0.002 0.000 1.029 227 S CA 0.578 58.778 58.200 -0.001 0.000 0.978 227 S CB -0.373 62.824 63.200 -0.006 0.000 0.833 227 S HN 0.096 nan 8.310 nan 0.000 0.466 228 M N 1.976 121.580 119.600 0.006 0.000 2.460 228 M HA 0.260 4.740 4.480 0.000 0.000 0.263 228 M C 1.950 178.262 176.300 0.019 0.000 1.071 228 M CA 1.056 56.364 55.300 0.014 0.000 1.096 228 M CB -0.554 32.059 32.600 0.023 0.000 1.408 228 M HN 0.527 nan 8.290 nan 0.000 0.463 229 A N -1.073 121.757 122.820 0.016 0.000 2.081 229 A HA 0.030 4.350 4.320 0.000 0.000 0.214 229 A C 1.637 179.229 177.584 0.012 0.000 1.158 229 A CA 0.592 52.639 52.037 0.018 0.000 0.724 229 A CB -0.242 18.768 19.000 0.017 0.000 0.826 229 A HN 0.425 nan 8.150 nan 0.000 0.463 230 K N 0.144 120.548 120.400 0.008 0.000 2.596 230 K HA 0.347 4.667 4.320 0.000 0.000 0.211 230 K C -0.696 175.904 176.600 0.000 0.000 1.046 230 K CA -0.076 56.214 56.287 0.004 0.000 1.202 230 K CB -0.094 32.407 32.500 0.002 0.000 0.925 230 K HN 0.371 nan 8.250 nan 0.000 0.486 231 L N 0.901 122.125 121.223 0.002 0.000 2.343 231 L HA 0.346 4.686 4.340 0.000 0.000 0.275 231 L C 0.115 176.979 176.870 -0.008 0.000 1.056 231 L CA -0.844 53.994 54.840 -0.004 0.000 0.804 231 L CB 1.311 43.370 42.059 0.000 0.000 1.203 231 L HN 0.012 nan 8.230 nan 0.000 0.440 232 R N 2.678 123.166 120.500 -0.021 0.000 2.265 232 R HA 0.343 4.683 4.340 0.000 0.000 0.319 232 R C -2.310 173.960 176.300 -0.049 0.000 1.006 232 R CA -1.639 54.444 56.100 -0.028 0.000 0.880 232 R CB 0.790 31.071 30.300 -0.032 0.000 1.077 232 R HN 0.305 nan 8.270 nan 0.000 0.454 233 P HA -0.112 nan 4.420 nan 0.000 0.263 233 P C -0.449 176.771 177.300 -0.134 0.000 1.175 233 P CA 0.489 63.558 63.100 -0.051 0.000 0.761 233 P CB 0.800 32.493 31.700 -0.012 0.000 0.794 234 A N 2.053 124.701 122.820 -0.286 0.000 2.431 234 A HA 0.278 4.598 4.320 0.000 0.000 0.239 234 A C 0.289 177.376 177.584 -0.828 0.000 1.230 234 A CA 0.180 51.868 52.037 -0.580 0.000 0.928 234 A CB -0.384 18.149 19.000 -0.778 0.000 1.006 234 A HN 0.468 nan 8.150 nan 0.000 0.520 235 F N -0.861 119.096 119.950 0.011 0.000 2.880 235 F HA 0.373 4.900 4.527 0.000 0.000 0.328 235 F C -0.556 175.236 175.800 -0.014 0.000 1.146 235 F CA -0.755 57.244 58.000 -0.000 0.000 1.135 235 F CB 0.847 39.852 39.000 0.007 0.000 1.151 235 F HN 0.055 nan 8.300 nan 0.000 0.523 236 D N -0.697 119.756 120.400 0.089 0.000 2.145 236 D HA 0.140 4.780 4.640 0.000 0.000 0.157 236 D C 0.568 176.880 176.300 0.019 0.000 1.106 236 D CA -0.166 53.865 54.000 0.052 0.000 0.890 236 D CB 1.053 41.884 40.800 0.052 0.000 3.058 236 D HN -0.232 nan 8.370 nan 0.000 0.495 237 K N 1.040 121.446 120.400 0.010 0.000 2.107 237 K HA -0.186 4.134 4.320 0.000 0.000 0.211 237 K C 1.169 177.771 176.600 0.002 0.000 1.049 237 K CA 1.936 58.223 56.287 0.001 0.000 0.927 237 K CB 0.039 32.541 32.500 0.003 0.000 0.714 237 K HN 0.600 nan 8.250 nan 0.000 0.452 238 E N -0.645 119.560 120.200 0.008 0.000 2.499 238 E HA 0.211 4.561 4.350 0.000 0.000 0.207 238 E C 0.590 177.198 176.600 0.014 0.000 1.034 238 E CA -0.303 56.102 56.400 0.008 0.000 1.098 238 E CB 0.405 30.109 29.700 0.006 0.000 1.148 238 E HN 0.179 nan 8.360 nan 0.000 0.447 239 G N 0.276 109.088 108.800 0.020 0.000 2.504 239 G HA2 0.155 4.115 3.960 0.000 0.000 0.257 239 G HA3 0.155 4.115 3.960 0.000 0.000 0.257 239 G C 0.406 175.329 174.900 0.038 0.000 1.451 239 G CA 0.496 45.618 45.100 0.035 0.000 1.059 239 G HN 0.166 nan 8.290 nan 0.000 0.550 240 T N -2.475 112.114 114.554 0.059 0.000 3.074 240 T HA 0.154 4.504 4.350 0.000 0.000 0.258 240 T C 0.176 174.933 174.700 0.095 0.000 0.891 240 T CA -0.026 62.111 62.100 0.062 0.000 0.867 240 T CB 0.085 68.984 68.868 0.052 0.000 1.261 240 T HN 0.220 nan 8.240 nan 0.000 0.537 241 V N 4.043 124.044 119.914 0.145 0.000 2.488 241 V HA 0.554 4.674 4.120 0.000 0.000 0.277 241 V C 0.883 177.095 176.094 0.196 0.000 1.046 241 V CA 0.180 62.627 62.300 0.244 0.000 0.986 241 V CB 0.763 32.819 31.823 0.389 0.000 0.989 241 V HN 0.679 nan 8.190 nan 0.000 0.475 242 T N 2.085 116.738 114.554 0.166 0.000 2.724 242 T HA 0.670 5.020 4.350 0.000 0.000 0.274 242 T C 1.031 175.785 174.700 0.090 0.000 0.984 242 T CA -0.015 62.118 62.100 0.054 0.000 1.024 242 T CB 1.858 70.744 68.868 0.031 0.000 1.320 242 T HN 0.573 nan 8.240 nan 0.000 0.555 243 A N -0.435 122.401 122.820 0.026 0.000 2.119 243 A HA 0.343 4.663 4.320 0.000 0.000 0.217 243 A C 2.133 179.753 177.584 0.061 0.000 1.153 243 A CA 1.413 53.482 52.037 0.053 0.000 0.692 243 A CB -1.354 17.660 19.000 0.023 0.000 0.799 243 A HN 1.053 nan 8.150 nan 0.000 0.458 244 G N 0.806 109.637 108.800 0.052 0.000 2.459 244 G HA2 -0.089 3.871 3.960 0.000 0.000 0.213 244 G HA3 -0.089 3.871 3.960 0.000 0.000 0.213 244 G C 0.882 175.824 174.900 0.070 0.000 1.155 244 G CA 0.737 45.862 45.100 0.042 0.000 0.811 244 G HN 0.728 nan 8.290 nan 0.000 0.534 245 N N 0.297 119.059 118.700 0.103 0.000 2.376 245 N HA 0.540 5.280 4.740 0.000 0.000 0.249 245 N C -0.138 175.458 175.510 0.143 0.000 1.140 245 N CA 0.084 53.212 53.050 0.129 0.000 0.870 245 N CB 0.701 39.269 38.487 0.135 0.000 1.124 245 N HN 0.303 nan 8.380 nan 0.000 0.505 246 A N -0.347 122.525 122.820 0.086 0.000 2.515 246 A HA 0.700 5.020 4.320 0.000 0.000 0.298 246 A C 0.050 177.532 177.584 -0.171 0.000 1.059 246 A CA -0.643 51.334 52.037 -0.099 0.000 0.698 246 A CB 0.795 19.846 19.000 0.084 0.000 1.289 246 A HN 0.358 nan 8.150 nan 0.000 0.404 247 S N 0.743 116.207 115.700 -0.394 0.000 2.580 247 S HA 0.510 4.980 4.470 0.000 0.000 0.261 247 S C 0.709 175.244 174.600 -0.107 0.000 1.366 247 S CA 0.293 58.370 58.200 -0.205 0.000 0.996 247 S CB 0.409 63.443 63.200 -0.278 0.000 0.902 247 S HN 1.843 nan 8.310 nan 0.000 0.566 248 G N -0.496 108.255 108.800 -0.082 0.000 2.557 248 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 248 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 248 G C -0.969 173.733 174.900 -0.331 0.000 1.311 248 G CA -1.284 43.685 45.100 -0.219 0.000 1.030 248 G HN 0.754 nan 8.290 nan 0.000 0.509 249 L N 0.611 121.587 121.223 -0.413 0.000 2.282 249 L HA 0.480 4.820 4.340 0.000 0.000 0.288 249 L C -0.563 176.074 176.870 -0.388 0.000 1.033 249 L CA -0.639 53.923 54.840 -0.463 0.000 0.807 249 L CB 1.539 43.095 42.059 -0.838 0.000 1.209 249 L HN 0.473 nan 8.230 nan 0.000 0.423 250 N N 0.935 119.480 118.700 -0.258 0.000 2.610 250 N HA 0.515 5.255 4.740 0.000 0.000 0.264 250 N C -1.895 173.587 175.510 -0.047 0.000 1.348 250 N CA -0.956 51.992 53.050 -0.169 0.000 0.819 250 N CB 1.873 40.208 38.487 -0.253 0.000 1.521 250 N HN 0.387 nan 8.380 nan 0.000 0.497 251 D N -0.293 120.111 120.400 0.006 0.000 2.350 251 D HA 0.769 5.409 4.640 0.000 0.000 0.245 251 D C -0.017 176.358 176.300 0.124 0.000 1.036 251 D CA -0.343 53.709 54.000 0.086 0.000 0.848 251 D CB 1.900 42.813 40.800 0.188 0.000 1.307 251 D HN 0.658 nan 8.370 nan 0.000 0.469 252 G N -0.755 108.079 108.800 0.057 0.000 2.322 252 G HA2 0.641 4.601 3.960 0.000 0.000 0.295 252 G HA3 0.641 4.601 3.960 0.000 0.000 0.295 252 G C -2.002 172.851 174.900 -0.078 0.000 1.369 252 G CA -0.262 44.846 45.100 0.014 0.000 0.821 252 G HN 0.641 nan 8.290 nan 0.000 0.536 253 A N -1.308 121.451 122.820 -0.103 0.000 2.594 253 A HA 1.126 5.446 4.320 0.000 0.000 0.295 253 A C -0.392 177.152 177.584 -0.067 0.000 1.071 253 A CA 0.305 52.282 52.037 -0.100 0.000 0.685 253 A CB 1.512 20.423 19.000 -0.148 0.000 1.285 253 A HN 2.616 nan 8.150 nan 0.000 0.405 254 A N -0.167 122.624 122.820 -0.049 0.000 2.589 254 A HA 1.060 5.380 4.320 0.000 0.000 0.296 254 A C -0.429 177.142 177.584 -0.021 0.000 1.062 254 A CA 0.202 52.226 52.037 -0.022 0.000 0.686 254 A CB 1.043 20.039 19.000 -0.007 0.000 1.282 254 A HN 2.773 nan 8.150 nan 0.000 0.404 255 A N -0.257 122.563 122.820 -0.001 0.000 2.506 255 A HA 1.097 5.417 4.320 0.000 0.000 0.305 255 A C -0.614 176.978 177.584 0.013 0.000 1.166 255 A CA 0.010 52.041 52.037 -0.011 0.000 0.638 255 A CB 0.348 19.329 19.000 -0.031 0.000 1.336 255 A HN 2.764 nan 8.150 nan 0.000 0.493 256 A N -0.786 122.031 122.820 -0.006 0.000 2.606 256 A HA 0.711 5.031 4.320 0.000 0.000 0.293 256 A C -1.781 175.794 177.584 -0.015 0.000 1.082 256 A CA -0.292 51.745 52.037 0.000 0.000 0.685 256 A CB 1.008 20.004 19.000 -0.006 0.000 1.284 256 A HN 1.642 nan 8.150 nan 0.000 0.408 257 L N 2.156 123.373 121.223 -0.011 0.000 2.287 257 L HA 0.551 4.891 4.340 0.000 0.000 0.287 257 L C -1.384 175.473 176.870 -0.021 0.000 1.022 257 L CA -0.877 53.954 54.840 -0.016 0.000 0.814 257 L CB 0.851 42.907 42.059 -0.006 0.000 1.217 257 L HN 0.581 nan 8.230 nan 0.000 0.420 258 L N 6.438 127.645 121.223 -0.025 0.000 2.325 258 L HA 0.651 4.991 4.340 0.000 0.000 0.278 258 L C -0.042 176.818 176.870 -0.018 0.000 1.023 258 L CA -0.371 54.454 54.840 -0.025 0.000 0.811 258 L CB 1.377 43.416 42.059 -0.035 0.000 1.249 258 L HN 0.757 nan 8.230 nan 0.000 0.431 259 M N 0.293 119.884 119.600 -0.014 0.000 2.643 259 M HA 0.488 4.968 4.480 0.000 0.000 0.276 259 M C -0.286 176.010 176.300 -0.007 0.000 1.200 259 M CA -0.712 54.582 55.300 -0.009 0.000 0.863 259 M CB 2.153 34.749 32.600 -0.006 0.000 1.711 259 M HN 0.456 nan 8.290 nan 0.000 0.492 260 S N -0.184 115.514 115.700 -0.003 0.000 2.563 260 S HA 0.040 4.510 4.470 0.000 0.000 0.284 260 S C 0.684 175.284 174.600 0.000 0.000 1.331 260 S CA 0.566 58.766 58.200 -0.001 0.000 1.047 260 S CB 0.998 64.199 63.200 0.002 0.000 0.859 260 S HN 0.990 nan 8.310 nan 0.000 0.514 261 E N 2.073 122.275 120.200 0.002 0.000 2.204 261 E HA -0.135 4.215 4.350 0.000 0.000 0.195 261 E C 1.965 178.567 176.600 0.004 0.000 0.990 261 E CA 1.093 57.495 56.400 0.003 0.000 0.821 261 E CB -0.546 29.158 29.700 0.007 0.000 0.750 261 E HN 0.866 nan 8.360 nan 0.000 0.477 262 A N 0.648 123.470 122.820 0.004 0.000 1.929 262 A HA -0.150 4.170 4.320 0.000 0.000 0.216 262 A C 2.021 179.607 177.584 0.003 0.000 1.176 262 A CA 1.461 53.501 52.037 0.004 0.000 0.628 262 A CB -0.352 18.651 19.000 0.005 0.000 0.816 262 A HN 0.247 nan 8.150 nan 0.000 0.444 263 E N 0.025 120.226 120.200 0.002 0.000 2.208 263 E HA 0.046 4.396 4.350 0.000 0.000 0.193 263 E C 1.896 178.496 176.600 0.001 0.000 0.988 263 E CA 1.155 57.556 56.400 0.001 0.000 0.828 263 E CB -0.282 29.419 29.700 0.001 0.000 0.763 263 E HN 0.493 nan 8.360 nan 0.000 0.478 264 A N -0.476 122.344 122.820 -0.000 0.000 2.016 264 A HA -0.032 4.288 4.320 0.000 0.000 0.217 264 A C 2.265 179.849 177.584 -0.000 0.000 1.162 264 A CA 1.231 53.267 52.037 -0.002 0.000 0.662 264 A CB -0.306 18.692 19.000 -0.004 0.000 0.812 264 A HN 0.228 nan 8.150 nan 0.000 0.450 265 S N 0.190 115.891 115.700 0.001 0.000 2.356 265 S HA -0.166 4.304 4.470 0.000 0.000 0.223 265 S C 2.000 176.601 174.600 0.002 0.000 1.032 265 S CA 1.398 59.599 58.200 0.002 0.000 1.005 265 S CB -0.336 62.866 63.200 0.003 0.000 0.867 265 S HN 0.625 nan 8.310 nan 0.000 0.449 266 R N 0.893 121.394 120.500 0.002 0.000 2.152 266 R HA 0.055 4.395 4.340 0.000 0.000 0.232 266 R C 1.925 178.226 176.300 0.002 0.000 1.117 266 R CA 0.914 57.016 56.100 0.003 0.000 0.981 266 R CB -0.152 30.150 30.300 0.003 0.000 0.870 266 R HN 0.319 nan 8.270 nan 0.000 0.451 267 R N -0.257 120.244 120.500 0.002 0.000 2.334 267 R HA 0.109 4.449 4.340 0.000 0.000 0.216 267 R C 0.557 176.859 176.300 0.002 0.000 0.905 267 R CA 0.401 56.502 56.100 0.002 0.000 1.064 267 R CB 0.804 31.105 30.300 0.002 0.000 1.046 267 R HN 0.247 nan 8.270 nan 0.000 0.508 268 G N 2.497 111.298 108.800 0.002 0.000 2.371 268 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 268 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 268 G C -0.078 174.822 174.900 0.001 0.000 1.014 268 G CA 0.247 45.348 45.100 0.001 0.000 1.097 268 G HN 0.274 nan 8.290 nan 0.000 0.512 269 I N -0.521 120.049 120.570 -0.002 0.000 2.404 269 I HA 0.298 4.468 4.170 0.000 0.000 0.293 269 I C 0.323 176.435 176.117 -0.009 0.000 0.992 269 I CA -0.953 60.344 61.300 -0.004 0.000 1.149 269 I CB 1.751 39.748 38.000 -0.005 0.000 1.315 269 I HN -0.050 nan 8.210 nan 0.000 0.446 270 Q N 6.446 126.239 119.800 -0.012 0.000 2.344 270 Q HA 0.291 4.631 4.340 0.000 0.000 0.253 270 Q C -2.315 173.664 176.000 -0.035 0.000 1.050 270 Q CA -1.552 54.239 55.803 -0.020 0.000 0.912 270 Q CB 0.922 29.649 28.738 -0.019 0.000 1.258 270 Q HN 0.302 nan 8.270 nan 0.000 0.443 271 P HA 0.089 nan 4.420 nan 0.000 0.287 271 P C 0.860 178.116 177.300 -0.073 0.000 1.281 271 P CA -0.585 62.486 63.100 -0.048 0.000 0.781 271 P CB 0.905 32.588 31.700 -0.028 0.000 0.903 272 L N 1.554 122.706 121.223 -0.119 0.000 2.051 272 L HA -0.077 4.263 4.340 0.000 0.000 0.214 272 L C 1.422 178.230 176.870 -0.104 0.000 1.076 272 L CA 2.419 57.154 54.840 -0.174 0.000 0.758 272 L CB -1.754 40.135 42.059 -0.283 0.000 0.890 272 L HN 0.616 nan 8.230 nan 0.000 0.433 273 G N -2.154 106.609 108.800 -0.062 0.000 2.933 273 G HA2 0.529 4.489 3.960 0.000 0.000 0.203 273 G HA3 0.529 4.489 3.960 0.000 0.000 0.203 273 G C -0.957 173.947 174.900 0.006 0.000 1.170 273 G CA -0.489 44.600 45.100 -0.018 0.000 0.880 273 G HN 0.054 nan 8.290 nan 0.000 0.573 274 R N -0.186 120.335 120.500 0.035 0.000 2.792 274 R HA 0.245 4.585 4.340 0.000 0.000 0.285 274 R C -1.254 175.081 176.300 0.059 0.000 1.207 274 R CA -0.616 55.509 56.100 0.041 0.000 1.091 274 R CB 0.708 31.038 30.300 0.051 0.000 1.263 274 R HN 0.418 nan 8.270 nan 0.000 0.403 275 I N 5.623 126.216 120.570 0.037 0.000 2.573 275 I HA -0.051 4.119 4.170 0.000 0.000 0.295 275 I C 1.354 177.487 176.117 0.026 0.000 1.141 275 I CA 0.167 61.490 61.300 0.040 0.000 1.364 275 I CB 1.154 39.167 38.000 0.022 0.000 1.447 275 I HN 0.493 nan 8.210 nan 0.000 0.571 276 V N 5.160 125.074 119.914 -0.000 0.000 2.992 276 V HA 0.090 4.210 4.120 0.000 0.000 0.250 276 V C 0.784 176.786 176.094 -0.152 0.000 1.090 276 V CA 1.299 63.541 62.300 -0.096 0.000 1.101 276 V CB 0.466 32.175 31.823 -0.189 0.000 0.743 276 V HN 0.819 nan 8.190 nan 0.000 0.468 277 S N 0.526 116.165 115.700 -0.102 0.000 2.543 277 S HA 0.527 4.997 4.470 0.000 0.000 0.274 277 S C -1.300 173.370 174.600 0.116 0.000 1.149 277 S CA -0.478 57.692 58.200 -0.050 0.000 0.866 277 S CB 1.364 64.425 63.200 -0.232 0.000 1.111 277 S HN 0.841 nan 8.310 nan 0.000 0.457 278 W N 1.924 123.190 121.300 -0.056 0.000 3.040 278 W HA 0.881 5.541 4.660 -0.000 0.000 0.344 278 W C -1.147 175.366 176.519 -0.010 0.000 1.201 278 W CA -0.774 56.560 57.345 -0.017 0.000 1.119 278 W CB 0.964 30.421 29.460 -0.006 0.000 1.478 278 W HN 1.493 nan 8.180 nan 0.000 0.586 279 A N 0.775 123.334 122.820 -0.435 0.000 2.438 279 A HA 0.721 5.041 4.320 0.000 0.000 0.301 279 A C -1.234 176.102 177.584 -0.414 0.000 1.101 279 A CA -0.073 51.426 52.037 -0.897 0.000 0.621 279 A CB 1.045 19.759 19.000 -0.477 0.000 1.350 279 A HN 1.151 nan 8.150 nan 0.000 0.496 280 T N -1.224 113.125 114.554 -0.341 0.000 3.168 280 T HA 0.579 4.929 4.350 0.000 0.000 0.373 280 T C -2.071 172.582 174.700 -0.079 0.000 1.681 280 T CA 0.441 62.495 62.100 -0.076 0.000 1.135 280 T CB 0.766 69.701 68.868 0.111 0.000 1.477 280 T HN 2.452 nan 8.240 nan 0.000 0.480 281 V N 2.522 122.420 119.914 -0.025 0.000 3.234 281 V HA 0.848 4.968 4.120 0.000 0.000 0.280 281 V C -0.320 175.769 176.094 -0.008 0.000 1.580 281 V CA 0.288 62.572 62.300 -0.027 0.000 1.032 281 V CB 1.813 33.606 31.823 -0.051 0.000 1.203 281 V HN 1.391 nan 8.190 nan 0.000 0.459 282 G N 2.043 110.836 108.800 -0.012 0.000 2.412 282 G HA2 0.721 4.681 3.960 0.000 0.000 0.318 282 G HA3 0.721 4.681 3.960 0.000 0.000 0.318 282 G C -0.545 174.344 174.900 -0.018 0.000 1.146 282 G CA -0.004 45.089 45.100 -0.012 0.000 0.882 282 G HN 1.706 nan 8.290 nan 0.000 0.501 283 V N -0.862 119.042 119.914 -0.016 0.000 3.046 283 V HA 0.560 4.680 4.120 0.000 0.000 0.316 283 V C 0.145 176.225 176.094 -0.023 0.000 1.104 283 V CA -1.379 60.912 62.300 -0.015 0.000 1.006 283 V CB 1.883 33.703 31.823 -0.004 0.000 1.058 283 V HN 0.737 nan 8.190 nan 0.000 0.440 284 D N 2.462 122.852 120.400 -0.017 0.000 2.658 284 D HA 0.001 4.641 4.640 0.000 0.000 0.230 284 D C -1.635 174.659 176.300 -0.010 0.000 1.118 284 D CA -0.296 53.694 54.000 -0.016 0.000 0.848 284 D CB 1.794 42.590 40.800 -0.007 0.000 1.160 284 D HN 0.434 nan 8.370 nan 0.000 0.497 285 P HA -0.125 nan 4.420 nan 0.000 0.217 285 P C 1.082 178.425 177.300 0.073 0.000 1.150 285 P CA 1.254 64.364 63.100 0.018 0.000 0.832 285 P CB 0.191 31.882 31.700 -0.016 0.000 0.787 286 K N -0.371 120.055 120.400 0.043 0.000 2.218 286 K HA -0.071 4.249 4.320 0.000 0.000 0.205 286 K C 0.797 177.384 176.600 -0.022 0.000 1.046 286 K CA 1.321 57.602 56.287 -0.010 0.000 0.933 286 K CB -0.377 32.042 32.500 -0.135 0.000 0.728 286 K HN 0.165 nan 8.250 nan 0.000 0.454 287 V N -0.831 119.074 119.914 -0.015 0.000 2.592 287 V HA 0.139 4.259 4.120 0.000 0.000 0.278 287 V C 0.813 176.899 176.094 -0.014 0.000 1.087 287 V CA -0.655 61.630 62.300 -0.025 0.000 1.282 287 V CB 0.204 32.023 31.823 -0.007 0.000 1.543 287 V HN 0.120 nan 8.190 nan 0.000 0.606 288 M N 1.053 120.648 119.600 -0.008 0.000 2.195 288 M HA 0.098 4.578 4.480 0.000 0.000 0.260 288 M C 1.773 178.074 176.300 0.002 0.000 1.066 288 M CA 2.603 57.906 55.300 0.004 0.000 1.089 288 M CB -1.514 31.097 32.600 0.018 0.000 1.377 288 M HN 0.364 nan 8.290 nan 0.000 0.411 289 G N -0.082 108.707 108.800 -0.018 0.000 2.498 289 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 289 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 289 G C 1.425 176.314 174.900 -0.019 0.000 1.119 289 G CA 1.151 46.244 45.100 -0.012 0.000 0.766 289 G HN 0.736 nan 8.290 nan 0.000 0.552 290 T N -1.967 112.577 114.554 -0.017 0.000 3.324 290 T HA 0.357 4.707 4.350 0.000 0.000 0.250 290 T C 2.004 176.701 174.700 -0.005 0.000 1.059 290 T CA 0.725 62.816 62.100 -0.016 0.000 0.951 290 T CB 0.625 69.499 68.868 0.010 0.000 1.030 290 T HN 0.099 nan 8.240 nan 0.000 0.576 291 G N 2.549 111.352 108.800 0.006 0.000 2.394 291 G HA2 0.012 3.972 3.960 0.000 0.000 0.215 291 G HA3 0.012 3.972 3.960 0.000 0.000 0.215 291 G C -0.709 174.206 174.900 0.025 0.000 1.165 291 G CA 0.237 45.348 45.100 0.018 0.000 0.784 291 G HN 0.483 nan 8.290 nan 0.000 0.535 292 P HA 0.047 nan 4.420 nan 0.000 0.225 292 P C 1.881 179.197 177.300 0.028 0.000 1.156 292 P CA 0.454 63.597 63.100 0.072 0.000 0.787 292 P CB -0.035 31.738 31.700 0.122 0.000 0.802 293 I N 0.048 120.602 120.570 -0.028 0.000 2.099 293 I HA -0.156 4.014 4.170 0.000 0.000 0.239 293 I C -0.552 175.525 176.117 -0.067 0.000 1.066 293 I CA 1.875 63.123 61.300 -0.088 0.000 1.324 293 I CB -2.541 35.409 38.000 -0.083 0.000 1.037 293 I HN 0.014 nan 8.210 nan 0.000 0.401 294 P HA 0.029 nan 4.420 nan 0.000 0.221 294 P C 1.592 178.876 177.300 -0.026 0.000 1.155 294 P CA 1.463 64.543 63.100 -0.032 0.000 0.812 294 P CB 0.027 31.713 31.700 -0.024 0.000 0.801 295 A N 0.066 122.883 122.820 -0.007 0.000 1.849 295 A HA -0.221 4.099 4.320 0.000 0.000 0.217 295 A C 2.402 180.002 177.584 0.026 0.000 1.202 295 A CA 2.536 54.577 52.037 0.006 0.000 0.629 295 A CB -1.748 17.277 19.000 0.042 0.000 0.834 295 A HN 0.120 nan 8.150 nan 0.000 0.447 296 S N -0.685 115.060 115.700 0.075 0.000 2.420 296 S HA -0.181 4.289 4.470 0.000 0.000 0.237 296 S C 2.007 176.656 174.600 0.081 0.000 1.023 296 S CA 1.539 59.826 58.200 0.146 0.000 0.991 296 S CB -0.329 63.027 63.200 0.260 0.000 0.792 296 S HN 0.570 nan 8.310 nan 0.000 0.488 297 R N 0.938 121.441 120.500 0.006 0.000 2.073 297 R HA 0.071 4.411 4.340 0.000 0.000 0.229 297 R C 2.371 178.662 176.300 -0.014 0.000 1.120 297 R CA 0.817 56.911 56.100 -0.010 0.000 0.967 297 R CB -0.114 30.163 30.300 -0.038 0.000 0.862 297 R HN 0.180 nan 8.270 nan 0.000 0.436 298 K N 0.600 120.975 120.400 -0.043 0.000 2.057 298 K HA -0.066 4.254 4.320 0.000 0.000 0.207 298 K C 2.114 178.660 176.600 -0.090 0.000 1.049 298 K CA 1.341 57.576 56.287 -0.086 0.000 0.931 298 K CB -0.276 32.142 32.500 -0.137 0.000 0.714 298 K HN 0.142 nan 8.250 nan 0.000 0.440 299 A N 1.407 124.197 122.820 -0.051 0.000 1.917 299 A HA -0.176 4.144 4.320 0.000 0.000 0.219 299 A C 2.278 179.854 177.584 -0.013 0.000 1.182 299 A CA 1.453 53.475 52.037 -0.025 0.000 0.633 299 A CB -0.642 18.401 19.000 0.071 0.000 0.819 299 A HN 0.217 nan 8.150 nan 0.000 0.448 300 L N -1.321 119.936 121.223 0.057 0.000 2.156 300 L HA -0.114 4.226 4.340 0.000 0.000 0.208 300 L C 2.651 179.551 176.870 0.050 0.000 1.095 300 L CA 1.568 56.481 54.840 0.121 0.000 0.770 300 L CB -0.208 41.952 42.059 0.169 0.000 0.914 300 L HN 0.597 nan 8.230 nan 0.000 0.439 301 E N 0.006 120.203 120.200 -0.005 0.000 2.086 301 E HA -0.169 4.181 4.350 0.000 0.000 0.190 301 E C 2.302 178.853 176.600 -0.081 0.000 0.975 301 E CA 0.434 56.818 56.400 -0.026 0.000 0.813 301 E CB 0.173 29.855 29.700 -0.029 0.000 0.768 301 E HN 0.305 nan 8.360 nan 0.000 0.457 302 R N -0.093 120.336 120.500 -0.119 0.000 2.127 302 R HA -0.102 4.238 4.340 0.000 0.000 0.238 302 R C 2.034 178.204 176.300 -0.218 0.000 1.134 302 R CA 1.229 57.237 56.100 -0.153 0.000 0.975 302 R CB -0.135 30.060 30.300 -0.175 0.000 0.865 302 R HN 0.114 nan 8.270 nan 0.000 0.447 303 A N -0.195 122.421 122.820 -0.339 0.000 2.251 303 A HA 0.191 4.511 4.320 0.000 0.000 0.209 303 A C 1.143 178.386 177.584 -0.568 0.000 1.187 303 A CA 0.618 52.251 52.037 -0.673 0.000 0.823 303 A CB -0.009 18.189 19.000 -1.336 0.000 0.846 303 A HN 0.418 nan 8.150 nan 0.000 0.486 304 G N -1.537 107.135 108.800 -0.213 0.000 2.338 304 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 304 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 304 G C -0.481 174.551 174.900 0.221 0.000 1.040 304 G CA 0.377 45.471 45.100 -0.011 0.000 1.004 304 G HN 0.394 nan 8.290 nan 0.000 0.509 305 W N 0.415 121.731 121.300 0.028 0.000 2.600 305 W HA 0.547 5.207 4.660 -0.000 0.000 0.325 305 W C 0.584 177.127 176.519 0.039 0.000 1.034 305 W CA -2.060 55.306 57.345 0.036 0.000 1.226 305 W CB 1.031 30.520 29.460 0.047 0.000 1.379 305 W HN 0.109 nan 8.180 nan 0.000 0.466 306 K N 2.211 122.755 120.400 0.240 0.000 2.336 306 K HA 0.042 4.362 4.320 0.000 0.000 0.262 306 K C 1.102 177.800 176.600 0.163 0.000 0.992 306 K CA -0.484 55.892 56.287 0.148 0.000 0.927 306 K CB 1.060 33.613 32.500 0.089 0.000 0.956 306 K HN 0.212 nan 8.250 nan 0.000 0.495 307 I N 1.883 122.534 120.570 0.135 0.000 2.151 307 I HA -0.226 3.944 4.170 0.000 0.000 0.243 307 I C 2.188 178.393 176.117 0.148 0.000 1.080 307 I CA 1.889 63.288 61.300 0.166 0.000 1.339 307 I CB -0.629 37.433 38.000 0.104 0.000 1.039 307 I HN 0.948 nan 8.210 nan 0.000 0.409 308 G N -0.809 108.046 108.800 0.091 0.000 2.708 308 G HA2 -0.183 3.777 3.960 0.000 0.000 0.210 308 G HA3 -0.183 3.777 3.960 0.000 0.000 0.210 308 G C 1.255 176.160 174.900 0.008 0.000 1.141 308 G CA 0.500 45.634 45.100 0.057 0.000 0.788 308 G HN 0.299 nan 8.290 nan 0.000 0.531 309 D N 0.076 120.469 120.400 -0.012 0.000 2.234 309 D HA 0.053 4.693 4.640 0.000 0.000 0.205 309 D C 1.556 177.724 176.300 -0.220 0.000 0.962 309 D CA -0.003 53.910 54.000 -0.145 0.000 0.855 309 D CB 0.158 40.822 40.800 -0.226 0.000 0.951 309 D HN 0.241 nan 8.370 nan 0.000 0.500 310 L N 0.852 122.014 121.223 -0.101 0.000 2.482 310 L HA 0.017 4.357 4.340 0.000 0.000 0.273 310 L C 1.227 178.037 176.870 -0.101 0.000 1.228 310 L CA 0.356 55.134 54.840 -0.103 0.000 0.827 310 L CB 0.577 42.658 42.059 0.038 0.000 1.099 310 L HN -0.126 nan 8.230 nan 0.000 0.494 311 D N 0.359 120.690 120.400 -0.116 0.000 2.448 311 D HA 0.255 4.895 4.640 0.000 0.000 0.256 311 D C -0.631 175.616 176.300 -0.089 0.000 1.108 311 D CA 0.286 54.228 54.000 -0.096 0.000 0.848 311 D CB 1.494 42.231 40.800 -0.106 0.000 1.281 311 D HN 0.070 nan 8.370 nan 0.000 0.509 312 L N 1.006 122.165 121.223 -0.106 0.000 2.549 312 L HA 0.375 4.715 4.340 0.000 0.000 0.259 312 L C -1.726 175.037 176.870 -0.179 0.000 0.934 312 L CA -0.730 54.038 54.840 -0.121 0.000 0.865 312 L CB 2.292 44.303 42.059 -0.080 0.000 1.352 312 L HN -0.327 nan 8.230 nan 0.000 0.410 313 V N 3.298 123.052 119.914 -0.267 0.000 2.686 313 V HA 0.590 4.710 4.120 0.000 0.000 0.306 313 V C -0.871 175.049 176.094 -0.290 0.000 1.065 313 V CA -0.682 61.373 62.300 -0.410 0.000 0.894 313 V CB 2.157 33.407 31.823 -0.956 0.000 1.004 313 V HN 0.632 nan 8.190 nan 0.000 0.424 314 E N 3.306 123.388 120.200 -0.197 0.000 2.121 314 E HA 0.588 4.938 4.350 0.000 0.000 0.255 314 E C -0.388 176.180 176.600 -0.053 0.000 0.906 314 E CA -0.204 56.144 56.400 -0.087 0.000 0.745 314 E CB 1.878 31.566 29.700 -0.020 0.000 1.155 314 E HN 0.779 nan 8.360 nan 0.000 0.424 315 A N 3.801 126.605 122.820 -0.027 0.000 2.258 315 A HA 0.413 4.733 4.320 0.000 0.000 0.316 315 A C -0.017 177.624 177.584 0.095 0.000 1.279 315 A CA -0.840 51.238 52.037 0.068 0.000 0.876 315 A CB 0.186 19.280 19.000 0.156 0.000 1.170 315 A HN 0.360 nan 8.150 nan 0.000 0.520 316 N N 1.971 120.719 118.700 0.080 0.000 2.412 316 N HA 0.149 4.889 4.740 0.000 0.000 0.258 316 N C -0.234 175.317 175.510 0.069 0.000 1.236 316 N CA 0.535 53.626 53.050 0.068 0.000 0.882 316 N CB 0.480 38.995 38.487 0.046 0.000 1.066 316 N HN 0.661 nan 8.380 nan 0.000 0.465 317 E N 1.225 121.474 120.200 0.081 0.000 2.280 317 E HA 0.210 4.560 4.350 0.000 0.000 0.279 317 E C 0.470 177.057 176.600 -0.021 0.000 1.325 317 E CA -0.417 56.021 56.400 0.062 0.000 1.486 317 E CB 0.181 30.022 29.700 0.235 0.000 1.466 317 E HN 0.635 nan 8.360 nan 0.000 0.473 318 A N 1.577 124.369 122.820 -0.047 0.000 1.933 318 A HA -0.053 4.267 4.320 0.000 0.000 0.218 318 A C 0.345 177.595 177.584 -0.556 0.000 1.175 318 A CA 1.155 53.063 52.037 -0.215 0.000 0.628 318 A CB -0.012 18.966 19.000 -0.036 0.000 0.814 318 A HN 0.368 nan 8.150 nan 0.000 0.444 319 F N -4.402 115.530 119.950 -0.031 0.000 2.619 319 F HA 0.568 5.095 4.527 -0.000 0.000 0.308 319 F C 0.963 176.678 175.800 -0.141 0.000 1.097 319 F CA -0.411 57.567 58.000 -0.038 0.000 0.953 319 F CB 1.600 40.579 39.000 -0.034 0.000 1.287 319 F HN -0.021 nan 8.300 nan 0.000 0.446 320 A N 1.294 124.134 122.820 0.034 0.000 2.015 320 A HA 0.117 4.437 4.320 0.000 0.000 0.219 320 A C 2.131 179.590 177.584 -0.209 0.000 1.163 320 A CA 1.745 53.648 52.037 -0.223 0.000 0.646 320 A CB -0.936 18.034 19.000 -0.050 0.000 0.806 320 A HN 0.890 nan 8.150 nan 0.000 0.448 321 A N 0.513 123.309 122.820 -0.041 0.000 1.883 321 A HA -0.235 4.085 4.320 0.000 0.000 0.217 321 A C 2.164 179.672 177.584 -0.126 0.000 1.186 321 A CA 2.111 54.110 52.037 -0.063 0.000 0.624 321 A CB -0.673 18.306 19.000 -0.035 0.000 0.822 321 A HN 0.715 nan 8.150 nan 0.000 0.444 322 Q N -0.101 119.640 119.800 -0.099 0.000 1.990 322 Q HA 0.151 4.491 4.340 0.000 0.000 0.200 322 Q C 2.092 177.980 176.000 -0.188 0.000 0.980 322 Q CA 1.895 57.625 55.803 -0.121 0.000 0.832 322 Q CB -1.019 27.697 28.738 -0.036 0.000 0.897 322 Q HN 0.452 nan 8.270 nan 0.000 0.427 323 A N 0.876 123.558 122.820 -0.230 0.000 1.903 323 A HA -0.247 4.073 4.320 0.000 0.000 0.219 323 A C 2.382 179.807 177.584 -0.264 0.000 1.191 323 A CA 1.726 53.600 52.037 -0.271 0.000 0.638 323 A CB -1.423 17.242 19.000 -0.559 0.000 0.823 323 A HN 0.678 nan 8.150 nan 0.000 0.451 324 C N -1.132 117.950 119.300 -0.364 0.000 2.409 324 C HA 0.108 4.568 4.460 0.000 0.000 0.284 324 C C 3.022 177.844 174.990 -0.279 0.000 1.354 324 C CA 0.750 59.643 59.018 -0.208 0.000 1.787 324 C CB -1.544 26.105 27.740 -0.152 0.000 1.900 324 C HN 0.697 nan 8.230 nan 0.000 0.520 325 A N -0.309 122.261 122.820 -0.417 0.000 2.063 325 A HA 0.161 4.481 4.320 0.000 0.000 0.211 325 A C 2.142 179.415 177.584 -0.519 0.000 1.177 325 A CA 0.707 52.290 52.037 -0.756 0.000 0.759 325 A CB -0.372 18.036 19.000 -0.986 0.000 0.857 325 A HN 0.298 nan 8.150 nan 0.000 0.468 326 V N 1.488 121.239 119.914 -0.272 0.000 2.332 326 V HA -0.308 3.812 4.120 0.000 0.000 0.248 326 V C 2.241 178.220 176.094 -0.191 0.000 1.055 326 V CA 2.461 64.676 62.300 -0.141 0.000 1.038 326 V CB -0.955 30.927 31.823 0.098 0.000 0.651 326 V HN 0.607 nan 8.190 nan 0.000 0.450 327 N N 0.205 118.869 118.700 -0.060 0.000 2.132 327 N HA -0.101 4.639 4.740 0.000 0.000 0.187 327 N C 1.772 177.194 175.510 -0.146 0.000 1.038 327 N CA 1.278 54.328 53.050 -0.001 0.000 0.846 327 N CB -0.485 38.118 38.487 0.193 0.000 1.012 327 N HN 0.436 nan 8.380 nan 0.000 0.429 328 K N 0.392 120.687 120.400 -0.175 0.000 2.152 328 K HA -0.163 4.157 4.320 0.000 0.000 0.206 328 K C 1.106 177.614 176.600 -0.152 0.000 1.048 328 K CA 1.505 57.702 56.287 -0.149 0.000 0.933 328 K CB 0.002 32.396 32.500 -0.176 0.000 0.721 328 K HN 0.054 nan 8.250 nan 0.000 0.447 329 D N 0.034 120.240 120.400 -0.323 0.000 2.197 329 D HA -0.014 4.626 4.640 0.000 0.000 0.212 329 D C 1.897 178.112 176.300 -0.142 0.000 0.963 329 D CA 0.555 54.478 54.000 -0.128 0.000 0.864 329 D CB 0.071 40.763 40.800 -0.179 0.000 1.009 329 D HN 0.128 nan 8.370 nan 0.000 0.479 330 L N -0.673 120.363 121.223 -0.310 0.000 1.882 330 L HA 0.073 4.413 4.340 0.000 0.000 0.222 330 L C 2.065 178.742 176.870 -0.322 0.000 1.095 330 L CA 1.871 56.462 54.840 -0.414 0.000 0.794 330 L CB -0.432 41.116 42.059 -0.852 0.000 0.886 330 L HN 0.367 nan 8.230 nan 0.000 0.429 331 G N -3.163 105.387 108.800 -0.416 0.000 3.847 331 G HA2 -0.109 3.851 3.960 0.000 0.000 0.189 331 G HA3 -0.109 3.851 3.960 0.000 0.000 0.189 331 G C -0.705 174.168 174.900 -0.045 0.000 0.907 331 G CA -0.116 44.880 45.100 -0.174 0.000 0.893 331 G HN 0.320 nan 8.290 nan 0.000 0.379 332 W N 2.996 124.310 121.300 0.022 0.000 2.409 332 W HA 0.473 5.133 4.660 -0.000 0.000 0.338 332 W C -0.222 176.308 176.519 0.018 0.000 1.273 332 W CA -1.406 55.952 57.345 0.021 0.000 1.299 332 W CB -0.281 29.195 29.460 0.026 0.000 1.192 332 W HN 0.165 nan 8.180 nan 0.000 0.565 333 D N 6.082 126.649 120.400 0.279 0.000 2.451 333 D HA -0.004 4.636 4.640 0.000 0.000 0.254 333 D C -0.890 175.510 176.300 0.166 0.000 1.204 333 D CA -1.253 52.850 54.000 0.171 0.000 0.896 333 D CB 0.959 41.817 40.800 0.096 0.000 1.136 333 D HN 0.258 nan 8.370 nan 0.000 0.499 334 P HA -0.126 nan 4.420 nan 0.000 0.236 334 P C 0.577 177.907 177.300 0.050 0.000 1.172 334 P CA 0.575 63.759 63.100 0.140 0.000 0.759 334 P CB -0.007 31.773 31.700 0.133 0.000 0.843 335 S N -0.393 115.325 115.700 0.031 0.000 2.593 335 S HA 0.069 4.539 4.470 0.000 0.000 0.217 335 S C 1.323 175.907 174.600 -0.027 0.000 0.966 335 S CA -0.247 57.951 58.200 -0.003 0.000 0.914 335 S CB -0.987 62.214 63.200 0.001 0.000 0.776 335 S HN 0.327 nan 8.310 nan 0.000 0.523 336 I N -1.306 119.241 120.570 -0.039 0.000 3.241 336 I HA 0.511 4.681 4.170 0.000 0.000 0.333 336 I C -1.078 174.960 176.117 -0.130 0.000 1.534 336 I CA -0.726 60.531 61.300 -0.073 0.000 0.979 336 I CB 0.952 38.912 38.000 -0.065 0.000 1.497 336 I HN -0.068 nan 8.210 nan 0.000 0.530 337 V N 1.959 121.799 119.914 -0.124 0.000 2.357 337 V HA 0.404 4.524 4.120 0.000 0.000 0.281 337 V C -0.288 175.753 176.094 -0.089 0.000 1.015 337 V CA -0.517 61.681 62.300 -0.169 0.000 0.827 337 V CB 0.755 32.470 31.823 -0.179 0.000 1.018 337 V HN 0.598 nan 8.190 nan 0.000 0.432 338 N N 2.341 120.995 118.700 -0.076 0.000 2.756 338 N HA -0.147 4.593 4.740 0.000 0.000 0.248 338 N C 0.840 176.325 175.510 -0.042 0.000 1.062 338 N CA 0.895 53.927 53.050 -0.030 0.000 0.696 338 N CB -1.415 37.075 38.487 0.005 0.000 0.946 338 N HN 0.465 nan 8.380 nan 0.000 0.548 339 V N -0.722 119.162 119.914 -0.050 0.000 2.469 339 V HA -0.232 3.888 4.120 0.000 0.000 0.251 339 V C 1.629 177.695 176.094 -0.047 0.000 1.064 339 V CA 1.892 64.158 62.300 -0.056 0.000 1.066 339 V CB -0.177 31.612 31.823 -0.057 0.000 0.667 339 V HN 0.495 nan 8.190 nan 0.000 0.461 340 N N 0.231 118.918 118.700 -0.022 0.000 2.314 340 N HA 0.332 5.072 4.740 0.000 0.000 0.200 340 N C 0.707 176.280 175.510 0.105 0.000 1.135 340 N CA 0.908 53.958 53.050 -0.001 0.000 0.835 340 N CB 0.565 39.025 38.487 -0.046 0.000 0.989 340 N HN 0.605 nan 8.380 nan 0.000 0.478 341 G N -1.447 107.382 108.800 0.048 0.000 2.746 341 G HA2 0.122 4.082 3.960 0.000 0.000 0.685 341 G HA3 0.122 4.082 3.960 0.000 0.000 0.685 341 G C -0.053 174.893 174.900 0.076 0.000 1.350 341 G CA -0.591 44.538 45.100 0.048 0.000 0.837 341 G HN 0.471 nan 8.290 nan 0.000 0.564 342 G N -1.541 107.300 108.800 0.069 0.000 3.262 342 G HA2 0.867 4.827 3.960 0.000 0.000 0.229 342 G HA3 0.867 4.827 3.960 0.000 0.000 0.229 342 G C 1.278 176.220 174.900 0.070 0.000 1.280 342 G CA 1.149 46.300 45.100 0.085 0.000 0.951 342 G HN 2.027 nan 8.290 nan 0.000 0.589 343 A N -0.326 122.533 122.820 0.065 0.000 1.849 343 A HA -0.062 4.258 4.320 0.000 0.000 0.217 343 A C 2.388 180.008 177.584 0.061 0.000 1.202 343 A CA 2.049 54.106 52.037 0.033 0.000 0.629 343 A CB -0.970 18.028 19.000 -0.002 0.000 0.834 343 A HN 0.586 nan 8.150 nan 0.000 0.447 344 I N -0.565 120.047 120.570 0.070 0.000 2.227 344 I HA -0.419 3.751 4.170 0.000 0.000 0.250 344 I C 2.741 178.935 176.117 0.128 0.000 1.087 344 I CA 1.610 62.966 61.300 0.093 0.000 1.352 344 I CB -0.331 37.727 38.000 0.096 0.000 1.043 344 I HN 0.461 nan 8.210 nan 0.000 0.425 345 A N 0.304 123.174 122.820 0.084 0.000 1.887 345 A HA 0.078 4.398 4.320 0.000 0.000 0.210 345 A C 2.173 179.803 177.584 0.076 0.000 1.221 345 A CA 0.471 52.527 52.037 0.032 0.000 0.635 345 A CB -0.438 18.561 19.000 -0.002 0.000 0.881 345 A HN 0.238 nan 8.150 nan 0.000 0.456 346 I N -0.636 119.961 120.570 0.044 0.000 2.086 346 I HA 0.210 4.380 4.170 0.000 0.000 0.233 346 I C 1.347 177.482 176.117 0.031 0.000 1.060 346 I CA 1.438 62.728 61.300 -0.017 0.000 1.326 346 I CB -0.393 37.561 38.000 -0.078 0.000 1.067 346 I HN 0.502 nan 8.210 nan 0.000 0.398 347 G N -0.501 108.299 108.800 0.001 0.000 2.337 347 G HA2 0.431 4.391 3.960 0.000 0.000 0.310 347 G HA3 0.431 4.391 3.960 0.000 0.000 0.310 347 G C -1.558 173.288 174.900 -0.090 0.000 1.534 347 G CA -0.212 44.838 45.100 -0.084 0.000 0.982 347 G HN 0.485 nan 8.290 nan 0.000 0.672 348 A N 1.077 123.821 122.820 -0.126 0.000 3.082 348 A HA 0.767 5.087 4.320 0.000 0.000 0.328 348 A C -2.626 174.898 177.584 -0.100 0.000 1.089 348 A CA -1.301 50.680 52.037 -0.094 0.000 0.802 348 A CB 1.113 20.060 19.000 -0.087 0.000 1.138 348 A HN 0.396 nan 8.150 nan 0.000 0.474 349 P HA 0.132 nan 4.420 nan 0.000 0.264 349 P C 1.403 178.674 177.300 -0.048 0.000 1.537 349 P CA -0.003 63.058 63.100 -0.065 0.000 1.189 349 P CB -0.349 31.325 31.700 -0.044 0.000 1.687 350 I N 1.721 122.261 120.570 -0.050 0.000 4.609 350 I HA -0.419 3.751 4.170 0.000 0.000 0.084 350 I C 2.302 178.407 176.117 -0.021 0.000 0.656 350 I CA 2.314 63.595 61.300 -0.032 0.000 0.599 350 I CB -1.983 36.002 38.000 -0.026 0.000 0.527 350 I HN 0.335 nan 8.210 nan 0.000 0.196 351 G N -0.435 108.353 108.800 -0.018 0.000 2.516 351 G HA2 -0.050 3.910 3.960 0.000 0.000 0.221 351 G HA3 -0.050 3.910 3.960 0.000 0.000 0.221 351 G C 1.529 176.413 174.900 -0.026 0.000 1.107 351 G CA 1.158 46.247 45.100 -0.018 0.000 0.747 351 G HN 0.749 nan 8.290 nan 0.000 0.567 352 A N 0.011 122.814 122.820 -0.029 0.000 2.085 352 A HA 0.348 4.668 4.320 0.000 0.000 0.208 352 A C 2.512 180.083 177.584 -0.022 0.000 1.191 352 A CA 1.298 53.316 52.037 -0.032 0.000 0.799 352 A CB -0.101 18.876 19.000 -0.039 0.000 0.877 352 A HN 0.210 nan 8.150 nan 0.000 0.473 353 S N 0.454 116.142 115.700 -0.020 0.000 2.407 353 S HA -0.165 4.305 4.470 0.000 0.000 0.235 353 S C 1.916 176.518 174.600 0.003 0.000 1.036 353 S CA 1.441 59.633 58.200 -0.013 0.000 1.013 353 S CB -0.517 62.672 63.200 -0.017 0.000 0.820 353 S HN 0.752 nan 8.310 nan 0.000 0.476 354 G N 0.517 109.321 108.800 0.006 0.000 2.448 354 G HA2 0.164 4.124 3.960 0.000 0.000 0.218 354 G HA3 0.164 4.124 3.960 0.000 0.000 0.218 354 G C 1.317 176.226 174.900 0.015 0.000 1.135 354 G CA 0.631 45.742 45.100 0.018 0.000 0.784 354 G HN 0.594 nan 8.290 nan 0.000 0.543 355 A N -0.141 122.681 122.820 0.003 0.000 2.081 355 A HA 0.285 4.605 4.320 0.000 0.000 0.214 355 A C 2.279 179.876 177.584 0.021 0.000 1.158 355 A CA 0.683 52.723 52.037 0.005 0.000 0.724 355 A CB -0.167 18.825 19.000 -0.015 0.000 0.826 355 A HN 0.187 nan 8.150 nan 0.000 0.463 356 R N 0.911 121.420 120.500 0.015 0.000 2.056 356 R HA -0.099 4.241 4.340 0.000 0.000 0.227 356 R C 2.069 178.395 176.300 0.043 0.000 1.149 356 R CA 1.963 58.075 56.100 0.020 0.000 0.937 356 R CB -0.795 29.503 30.300 -0.003 0.000 0.835 356 R HN 0.677 nan 8.270 nan 0.000 0.430 357 I N -0.843 119.750 120.570 0.038 0.000 2.315 357 I HA -0.258 3.912 4.170 0.000 0.000 0.251 357 I C 2.495 178.650 176.117 0.063 0.000 1.125 357 I CA 1.386 62.716 61.300 0.050 0.000 1.392 357 I CB -0.533 37.492 38.000 0.041 0.000 1.065 357 I HN 0.099 nan 8.210 nan 0.000 0.424 358 L N 1.226 122.485 121.223 0.059 0.000 2.017 358 L HA -0.195 4.145 4.340 0.000 0.000 0.208 358 L C 2.510 179.438 176.870 0.098 0.000 1.073 358 L CA 1.796 56.674 54.840 0.063 0.000 0.745 358 L CB -0.603 41.484 42.059 0.047 0.000 0.894 358 L HN 0.419 nan 8.230 nan 0.000 0.432 359 N N -0.981 117.797 118.700 0.130 0.000 2.205 359 N HA -0.165 4.575 4.740 0.000 0.000 0.186 359 N C 1.477 177.176 175.510 0.315 0.000 1.015 359 N CA 1.935 55.133 53.050 0.246 0.000 0.862 359 N CB 0.110 38.730 38.487 0.222 0.000 0.986 359 N HN 0.445 nan 8.380 nan 0.000 0.429 360 T N 2.085 116.759 114.554 0.200 0.000 2.857 360 T HA -0.040 4.310 4.350 0.000 0.000 0.266 360 T C 1.924 176.721 174.700 0.161 0.000 1.048 360 T CA 0.183 62.403 62.100 0.201 0.000 1.139 360 T CB -0.075 68.894 68.868 0.167 0.000 0.874 360 T HN 0.134 nan 8.240 nan 0.000 0.455 361 L N 1.246 122.537 121.223 0.112 0.000 1.976 361 L HA -0.021 4.319 4.340 0.000 0.000 0.209 361 L C 2.302 179.206 176.870 0.058 0.000 1.071 361 L CA 1.794 56.671 54.840 0.062 0.000 0.746 361 L CB -1.006 41.077 42.059 0.040 0.000 0.890 361 L HN 0.311 nan 8.230 nan 0.000 0.432 362 L N -1.050 120.204 121.223 0.052 0.000 1.970 362 L HA -0.289 4.051 4.340 0.000 0.000 0.212 362 L C 2.600 179.425 176.870 -0.075 0.000 1.071 362 L CA 1.603 56.412 54.840 -0.052 0.000 0.751 362 L CB -0.946 41.020 42.059 -0.155 0.000 0.889 362 L HN 0.112 nan 8.230 nan 0.000 0.432 363 F N 0.095 120.056 119.950 0.018 0.000 2.269 363 F HA -0.210 4.318 4.527 0.000 0.000 0.301 363 F C 2.598 178.396 175.800 -0.004 0.000 1.082 363 F CA 1.372 59.380 58.000 0.012 0.000 1.360 363 F CB -0.225 38.791 39.000 0.026 0.000 1.041 363 F HN 0.135 nan 8.300 nan 0.000 0.512 364 E N 0.392 120.683 120.200 0.151 0.000 2.051 364 E HA -0.130 4.220 4.350 0.000 0.000 0.189 364 E C 2.179 178.791 176.600 0.021 0.000 0.979 364 E CA 1.208 57.647 56.400 0.064 0.000 0.803 364 E CB -0.315 29.408 29.700 0.038 0.000 0.761 364 E HN 0.291 nan 8.360 nan 0.000 0.451 365 M N 0.369 119.973 119.600 0.007 0.000 2.108 365 M HA -0.246 4.234 4.480 0.000 0.000 0.257 365 M C 2.334 178.622 176.300 -0.020 0.000 1.071 365 M CA 1.906 57.196 55.300 -0.017 0.000 1.093 365 M CB -0.376 32.210 32.600 -0.023 0.000 1.345 365 M HN 0.037 nan 8.290 nan 0.000 0.403 366 K N 0.518 120.906 120.400 -0.021 0.000 1.969 366 K HA -0.228 4.092 4.320 0.000 0.000 0.216 366 K C 2.080 178.681 176.600 0.001 0.000 1.048 366 K CA 1.905 58.179 56.287 -0.021 0.000 0.948 366 K CB -0.240 32.237 32.500 -0.038 0.000 0.726 366 K HN 0.108 nan 8.250 nan 0.000 0.442 367 R N 0.615 121.130 120.500 0.025 0.000 2.133 367 R HA -0.235 4.105 4.340 0.000 0.000 0.245 367 R C 2.337 178.635 176.300 -0.003 0.000 1.137 367 R CA 2.626 58.736 56.100 0.018 0.000 0.947 367 R CB -0.205 30.108 30.300 0.022 0.000 0.865 367 R HN 0.376 nan 8.270 nan 0.000 0.437 368 R N -1.668 118.825 120.500 -0.011 0.000 2.140 368 R HA 0.234 4.574 4.340 0.000 0.000 0.213 368 R C 0.421 176.708 176.300 -0.022 0.000 1.059 368 R CA 0.648 56.736 56.100 -0.020 0.000 1.000 368 R CB 0.178 30.462 30.300 -0.027 0.000 0.910 368 R HN 0.303 nan 8.270 nan 0.000 0.455 369 G N 0.761 109.547 108.800 -0.023 0.000 2.788 369 G HA2 0.188 4.148 3.960 0.000 0.000 0.301 369 G HA3 0.188 4.148 3.960 0.000 0.000 0.301 369 G C -0.649 174.229 174.900 -0.036 0.000 1.000 369 G CA -0.377 44.706 45.100 -0.027 0.000 1.267 369 G HN 0.565 nan 8.290 nan 0.000 0.578 370 A N 1.586 124.382 122.820 -0.040 0.000 2.330 370 A HA 0.908 5.228 4.320 0.000 0.000 0.313 370 A C 0.900 178.449 177.584 -0.058 0.000 1.124 370 A CA -0.424 51.581 52.037 -0.054 0.000 0.774 370 A CB 1.214 20.182 19.000 -0.054 0.000 1.198 370 A HN 0.530 nan 8.150 nan 0.000 0.465 371 R N 1.140 121.589 120.500 -0.084 0.000 2.048 371 R HA 0.121 4.461 4.340 0.000 0.000 0.224 371 R C -0.096 176.134 176.300 -0.117 0.000 1.163 371 R CA 1.302 57.349 56.100 -0.088 0.000 0.956 371 R CB -0.200 30.034 30.300 -0.110 0.000 0.849 371 R HN 0.672 nan 8.270 nan 0.000 0.435 372 K N 0.680 120.925 120.400 -0.257 0.000 2.281 372 K HA 0.524 4.844 4.320 0.000 0.000 0.272 372 K C -0.421 176.063 176.600 -0.193 0.000 1.048 372 K CA -0.321 55.714 56.287 -0.420 0.000 0.898 372 K CB 1.856 33.634 32.500 -1.204 0.000 1.128 372 K HN 0.215 nan 8.250 nan 0.000 0.460 373 G N 2.510 111.312 108.800 0.003 0.000 2.519 373 G HA2 0.658 4.618 3.960 0.000 0.000 0.307 373 G HA3 0.658 4.618 3.960 0.000 0.000 0.307 373 G C -1.682 173.285 174.900 0.112 0.000 1.266 373 G CA -0.662 44.450 45.100 0.019 0.000 0.970 373 G HN 0.465 nan 8.290 nan 0.000 0.481 374 L N 0.803 122.049 121.223 0.039 0.000 2.381 374 L HA 0.856 5.196 4.340 0.000 0.000 0.268 374 L C -0.182 176.677 176.870 -0.018 0.000 0.997 374 L CA -0.862 54.022 54.840 0.073 0.000 0.818 374 L CB 2.171 44.307 42.059 0.129 0.000 1.310 374 L HN 0.717 nan 8.230 nan 0.000 0.416 375 A N 2.356 125.203 122.820 0.044 0.000 2.356 375 A HA 0.743 5.063 4.320 0.000 0.000 0.310 375 A C -0.787 176.847 177.584 0.082 0.000 1.075 375 A CA -0.415 51.641 52.037 0.032 0.000 0.746 375 A CB 1.799 20.827 19.000 0.046 0.000 1.221 375 A HN 0.565 nan 8.150 nan 0.000 0.443 376 T N 1.943 116.548 114.554 0.085 0.000 2.912 376 T HA 0.681 5.031 4.350 0.000 0.000 0.299 376 T C -1.443 173.326 174.700 0.116 0.000 1.052 376 T CA -0.274 61.909 62.100 0.140 0.000 0.996 376 T CB 0.481 69.495 68.868 0.244 0.000 1.070 376 T HN 0.527 nan 8.240 nan 0.000 0.465 377 L N 3.393 124.682 121.223 0.109 0.000 2.388 377 L HA 0.668 5.008 4.340 0.000 0.000 0.264 377 L C 0.308 177.228 176.870 0.083 0.000 0.998 377 L CA -0.867 54.026 54.840 0.088 0.000 0.817 377 L CB 1.777 43.880 42.059 0.073 0.000 1.338 377 L HN 0.880 nan 8.230 nan 0.000 0.414 378 C N 0.409 119.752 119.300 0.072 0.000 2.500 378 C HA 0.838 5.298 4.460 0.000 0.000 0.367 378 C C 0.071 175.096 174.990 0.060 0.000 1.283 378 C CA -1.047 58.008 59.018 0.062 0.000 2.456 378 C CB -0.166 27.609 27.740 0.058 0.000 2.457 378 C HN 0.620 nan 8.230 nan 0.000 0.632 379 I N 0.638 121.240 120.570 0.054 0.000 2.656 379 I HA 0.517 4.687 4.170 0.000 0.000 0.292 379 I C 0.691 176.839 176.117 0.051 0.000 1.144 379 I CA -0.402 60.930 61.300 0.054 0.000 1.038 379 I CB 1.558 39.594 38.000 0.060 0.000 1.244 379 I HN 0.984 nan 8.210 nan 0.000 0.420 380 G N 2.394 111.224 108.800 0.051 0.000 2.380 380 G HA2 0.408 4.368 3.960 0.000 0.000 0.242 380 G HA3 0.408 4.368 3.960 0.000 0.000 0.242 380 G C 0.894 175.846 174.900 0.087 0.000 1.298 380 G CA 0.697 45.832 45.100 0.057 0.000 0.878 380 G HN 1.292 nan 8.290 nan 0.000 0.542 381 G N 0.423 109.289 108.800 0.110 0.000 2.213 381 G HA2 0.258 4.218 3.960 0.000 0.000 0.226 381 G HA3 0.258 4.218 3.960 0.000 0.000 0.226 381 G C 1.128 176.031 174.900 0.006 0.000 0.992 381 G CA 0.772 45.948 45.100 0.127 0.000 0.632 381 G HN 2.680 nan 8.290 nan 0.000 0.511 382 G N -0.212 108.599 108.800 0.020 0.000 2.545 382 G HA2 0.088 4.048 3.960 0.000 0.000 0.279 382 G HA3 0.088 4.048 3.960 0.000 0.000 0.279 382 G C -0.064 174.837 174.900 0.000 0.000 1.131 382 G CA 0.930 46.029 45.100 -0.002 0.000 1.100 382 G HN 1.230 nan 8.290 nan 0.000 0.525 383 M N -0.651 118.963 119.600 0.022 0.000 2.691 383 M HA 0.775 5.255 4.480 0.000 0.000 0.293 383 M C 0.435 176.758 176.300 0.039 0.000 1.259 383 M CA -0.446 54.871 55.300 0.029 0.000 0.827 383 M CB 2.465 35.092 32.600 0.045 0.000 1.753 383 M HN 0.628 nan 8.290 nan 0.000 0.465 384 G N 0.022 108.847 108.800 0.043 0.000 2.619 384 G HA2 0.730 4.690 3.960 0.000 0.000 0.296 384 G HA3 0.730 4.690 3.960 0.000 0.000 0.296 384 G C -2.213 172.734 174.900 0.078 0.000 1.334 384 G CA -0.694 44.440 45.100 0.056 0.000 0.934 384 G HN 0.582 nan 8.290 nan 0.000 0.476 385 V N -0.275 119.702 119.914 0.103 0.000 2.851 385 V HA 0.876 4.996 4.120 0.000 0.000 0.307 385 V C -0.789 175.397 176.094 0.153 0.000 1.129 385 V CA 0.087 62.477 62.300 0.151 0.000 0.932 385 V CB 1.553 33.489 31.823 0.188 0.000 1.024 385 V HN 1.823 nan 8.190 nan 0.000 0.426 386 A N 6.760 129.685 122.820 0.174 0.000 2.539 386 A HA 0.977 5.297 4.320 0.000 0.000 0.296 386 A C -1.149 176.559 177.584 0.205 0.000 1.073 386 A CA -0.619 51.520 52.037 0.170 0.000 0.700 386 A CB 2.200 21.294 19.000 0.157 0.000 1.296 386 A HN 1.346 nan 8.150 nan 0.000 0.405 387 M N 1.469 121.176 119.600 0.179 0.000 2.271 387 M HA 0.484 4.964 4.480 0.000 0.000 0.285 387 M C -1.864 174.526 176.300 0.150 0.000 1.059 387 M CA -0.262 55.147 55.300 0.181 0.000 0.940 387 M CB 1.431 34.130 32.600 0.165 0.000 1.636 387 M HN 0.726 nan 8.290 nan 0.000 0.460 388 C N 5.163 124.546 119.300 0.138 0.000 2.330 388 C HA 0.680 5.140 4.460 0.000 0.000 0.344 388 C C -0.336 174.768 174.990 0.189 0.000 1.273 388 C CA -0.629 58.508 59.018 0.199 0.000 1.879 388 C CB -0.335 27.483 27.740 0.130 0.000 2.376 388 C HN 0.707 nan 8.230 nan 0.000 0.534 389 I N 2.813 123.528 120.570 0.242 0.000 2.448 389 I HA 0.340 4.510 4.170 0.000 0.000 0.281 389 I C -0.044 176.201 176.117 0.214 0.000 1.027 389 I CA 0.088 61.495 61.300 0.180 0.000 1.111 389 I CB 0.931 38.987 38.000 0.095 0.000 1.236 389 I HN 0.681 nan 8.210 nan 0.000 0.452 390 E N 4.740 125.098 120.200 0.263 0.000 2.191 390 E HA 0.730 5.080 4.350 0.000 0.000 0.274 390 E C -0.930 175.734 176.600 0.106 0.000 0.948 390 E CA -0.552 55.969 56.400 0.202 0.000 0.802 390 E CB 1.327 31.225 29.700 0.329 0.000 1.137 390 E HN 0.584 nan 8.360 nan 0.000 0.397 391 S N 4.253 119.984 115.700 0.051 0.000 2.482 391 S HA 0.451 4.921 4.470 0.000 0.000 0.303 391 S C 0.247 174.857 174.600 0.018 0.000 1.091 391 S CA -0.948 57.266 58.200 0.024 0.000 1.057 391 S CB 0.990 64.187 63.200 -0.006 0.000 1.031 391 S HN 0.518 nan 8.310 nan 0.000 0.485 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.849 54.840 0.015 0.000 0.813 392 L CB 0.000 42.069 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502