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 1qfl_1_A 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 IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 I N 3.757 124.338 120.570 0.018 0.000 2.406 5 I HA 0.705 4.873 4.170 -0.004 0.000 0.290 5 I C -0.433 175.690 176.117 0.010 0.000 0.999 5 I CA -0.761 60.546 61.300 0.012 0.000 1.124 5 I CB 2.025 40.030 38.000 0.009 0.000 1.289 5 I HN 0.498 nan 8.210 nan 0.000 0.441 6 V N 4.121 124.038 119.914 0.005 0.000 2.919 6 V HA 0.646 4.764 4.120 -0.004 0.000 0.316 6 V C -0.259 175.830 176.094 -0.008 0.000 1.077 6 V CA -0.829 61.472 62.300 0.001 0.000 0.977 6 V CB 2.018 33.841 31.823 0.001 0.000 1.039 6 V HN 0.490 nan 8.190 nan 0.000 0.441 7 I N 2.899 123.460 120.570 -0.015 0.000 2.287 7 I HA 0.454 4.621 4.170 -0.004 0.000 0.290 7 I C 1.432 177.530 176.117 -0.032 0.000 1.069 7 I CA -0.084 61.200 61.300 -0.026 0.000 1.237 7 I CB 1.421 39.400 38.000 -0.036 0.000 1.418 7 I HN 0.906 nan 8.210 nan 0.000 0.481 8 A N 4.711 127.519 122.820 -0.020 0.000 1.969 8 A HA 0.021 4.338 4.320 -0.004 0.000 0.218 8 A C 0.994 178.566 177.584 -0.021 0.000 1.169 8 A CA 1.376 53.402 52.037 -0.017 0.000 0.635 8 A CB -0.120 18.877 19.000 -0.004 0.000 0.810 8 A HN 0.710 nan 8.150 nan 0.000 0.445 9 S N -3.831 111.860 115.700 -0.015 0.000 2.611 9 S HA 0.743 5.211 4.470 -0.004 0.000 0.268 9 S C -0.778 173.843 174.600 0.036 0.000 1.156 9 S CA -0.106 58.099 58.200 0.009 0.000 0.817 9 S CB 0.951 64.181 63.200 0.050 0.000 1.122 9 S HN 1.798 nan 8.310 nan 0.000 0.466 10 A N -0.014 122.886 122.820 0.133 0.000 2.608 10 A HA 1.021 5.338 4.320 -0.004 0.000 0.292 10 A C -0.807 176.979 177.584 0.337 0.000 1.066 10 A CA -0.400 51.758 52.037 0.200 0.000 0.676 10 A CB 0.697 19.805 19.000 0.179 0.000 1.277 10 A HN 2.454 nan 8.150 nan 0.000 0.413 11 A N 0.529 123.474 122.820 0.208 0.000 2.612 11 A HA 0.936 5.253 4.320 -0.004 0.000 0.293 11 A C -0.705 176.920 177.584 0.068 0.000 1.075 11 A CA -0.165 51.944 52.037 0.121 0.000 0.680 11 A CB 1.311 20.353 19.000 0.070 0.000 1.279 11 A HN 1.915 nan 8.150 nan 0.000 0.411 12 R N -0.478 120.034 120.500 0.020 0.000 2.764 12 R HA 0.793 5.130 4.340 -0.004 0.000 0.270 12 R C -0.362 175.946 176.300 0.013 0.000 1.014 12 R CA -0.124 55.984 56.100 0.014 0.000 0.904 12 R CB 1.110 31.416 30.300 0.011 0.000 1.236 12 R HN 0.874 nan 8.270 nan 0.000 0.466 13 T N -0.950 113.614 114.554 0.017 0.000 2.828 13 T HA 0.556 4.903 4.350 -0.004 0.000 0.290 13 T C 0.838 175.589 174.700 0.084 0.000 1.019 13 T CA -0.373 61.764 62.100 0.063 0.000 1.031 13 T CB 1.016 69.890 68.868 0.010 0.000 1.001 13 T HN 0.765 nan 8.240 nan 0.000 0.531 14 A N 0.980 123.888 122.820 0.147 0.000 2.448 14 A HA 0.486 4.803 4.320 -0.004 0.000 0.239 14 A C 0.304 177.973 177.584 0.142 0.000 1.080 14 A CA -0.668 51.423 52.037 0.090 0.000 0.779 14 A CB -0.177 18.886 19.000 0.105 0.000 1.026 14 A HN 0.836 nan 8.150 nan 0.000 0.499 15 V N 1.620 121.554 119.914 0.034 0.000 2.406 15 V HA 0.479 4.597 4.120 -0.004 0.000 0.272 15 V C 1.138 177.211 176.094 -0.035 0.000 1.043 15 V CA 0.147 62.468 62.300 0.036 0.000 0.915 15 V CB 0.784 32.601 31.823 -0.009 0.000 0.988 15 V HN 1.103 nan 8.190 nan 0.000 0.466 16 G N 3.482 112.253 108.800 -0.047 0.000 2.476 16 G HA2 0.420 4.377 3.960 -0.004 0.000 0.269 16 G HA3 0.420 4.377 3.960 -0.004 0.000 0.269 16 G C 0.090 174.911 174.900 -0.131 0.000 1.195 16 G CA -0.284 44.652 45.100 -0.274 0.000 0.843 16 G HN 0.653 nan 8.290 nan 0.000 0.545 17 S N -0.243 115.386 115.700 -0.119 0.000 2.600 17 S HA 0.248 4.716 4.470 -0.004 0.000 0.265 17 S C -0.076 174.525 174.600 0.002 0.000 1.325 17 S CA -0.384 57.778 58.200 -0.063 0.000 1.002 17 S CB 0.686 63.912 63.200 0.044 0.000 0.921 17 S HN 0.429 nan 8.310 nan 0.000 0.554 18 F N 3.178 123.033 119.950 -0.159 0.000 2.578 18 F HA 0.064 4.589 4.527 -0.004 0.000 0.376 18 F C 1.059 176.831 175.800 -0.047 0.000 1.085 18 F CA -0.390 57.553 58.000 -0.094 0.000 1.260 18 F CB -0.549 38.399 39.000 -0.085 0.000 1.095 18 F HN 0.610 nan 8.300 nan 0.000 0.573 19 N N 2.853 121.301 118.700 -0.420 0.000 2.710 19 N HA -0.204 4.533 4.740 -0.004 0.000 0.249 19 N C 0.270 175.683 175.510 -0.161 0.000 1.059 19 N CA 0.919 53.754 53.050 -0.358 0.000 0.720 19 N CB -1.306 36.884 38.487 -0.495 0.000 0.983 19 N HN 0.834 nan 8.380 nan 0.000 0.544 20 G N -0.361 108.374 108.800 -0.108 0.000 2.945 20 G HA2 0.601 4.559 3.960 -0.004 0.000 0.156 20 G HA3 0.601 4.559 3.960 -0.004 0.000 0.156 20 G C 1.076 175.900 174.900 -0.126 0.000 1.375 20 G CA 0.300 45.339 45.100 -0.101 0.000 1.039 20 G HN 0.254 nan 8.290 nan 0.000 0.586 21 A N -1.001 121.676 122.820 -0.238 0.000 2.024 21 A HA 0.110 4.427 4.320 -0.004 0.000 0.220 21 A C 1.162 178.673 177.584 -0.123 0.000 1.164 21 A CA 1.326 53.193 52.037 -0.283 0.000 0.643 21 A CB -0.403 18.288 19.000 -0.515 0.000 0.806 21 A HN 0.335 nan 8.150 nan 0.000 0.451 22 F N -1.249 118.675 119.950 -0.043 0.000 2.855 22 F HA 0.519 5.043 4.527 -0.004 0.000 0.317 22 F C 1.757 177.511 175.800 -0.077 0.000 1.169 22 F CA -0.972 56.982 58.000 -0.076 0.000 1.299 22 F CB -0.828 38.077 39.000 -0.158 0.000 0.962 22 F HN 0.191 nan 8.300 nan 0.000 0.506 23 A N 0.359 123.217 122.820 0.065 0.000 1.948 23 A HA -0.193 4.124 4.320 -0.004 0.000 0.220 23 A C 1.767 179.348 177.584 -0.006 0.000 1.177 23 A CA 1.823 53.850 52.037 -0.017 0.000 0.636 23 A CB -0.302 18.664 19.000 -0.057 0.000 0.815 23 A HN 0.374 nan 8.150 nan 0.000 0.449 24 N N -0.415 118.300 118.700 0.025 0.000 2.338 24 N HA 0.091 4.828 4.740 -0.004 0.000 0.251 24 N C -0.977 174.545 175.510 0.019 0.000 1.199 24 N CA 0.130 53.191 53.050 0.017 0.000 0.879 24 N CB 0.847 39.343 38.487 0.016 0.000 1.159 24 N HN 0.199 nan 8.380 nan 0.000 0.514 25 T N 2.504 117.064 114.554 0.009 0.000 2.756 25 T HA 0.348 4.696 4.350 -0.004 0.000 0.290 25 T C -2.527 172.091 174.700 -0.137 0.000 0.985 25 T CA -1.333 60.728 62.100 -0.064 0.000 0.955 25 T CB 2.114 70.900 68.868 -0.137 0.000 0.930 25 T HN -0.033 nan 8.240 nan 0.000 0.451 26 P HA 0.209 nan 4.420 nan 0.000 0.269 26 P C 0.654 177.817 177.300 -0.228 0.000 1.209 26 P CA -0.257 62.760 63.100 -0.138 0.000 0.776 26 P CB 0.528 32.145 31.700 -0.140 0.000 0.876 27 A N 3.549 126.295 122.820 -0.125 0.000 1.917 27 A HA -0.264 4.053 4.320 -0.004 0.000 0.219 27 A C 1.964 179.458 177.584 -0.151 0.000 1.182 27 A CA 1.981 53.932 52.037 -0.143 0.000 0.633 27 A CB -1.785 17.184 19.000 -0.052 0.000 0.819 27 A HN 0.809 nan 8.150 nan 0.000 0.448 28 H N -0.910 118.116 119.070 -0.073 0.000 2.456 28 H HA -0.042 4.511 4.556 -0.004 0.000 0.296 28 H C 1.488 176.789 175.328 -0.046 0.000 1.079 28 H CA 1.480 57.496 56.048 -0.053 0.000 1.322 28 H CB -0.396 29.349 29.762 -0.028 0.000 1.388 28 H HN 0.652 nan 8.280 nan 0.000 0.538 29 E N 0.787 120.622 120.200 -0.608 0.000 2.152 29 E HA -0.011 4.337 4.350 -0.004 0.000 0.192 29 E C 2.547 179.094 176.600 -0.089 0.000 0.983 29 E CA 0.624 56.859 56.400 -0.275 0.000 0.818 29 E CB 0.177 29.746 29.700 -0.218 0.000 0.758 29 E HN 0.455 nan 8.360 nan 0.000 0.467 30 L N 0.002 121.007 121.223 -0.364 0.000 2.093 30 L HA -0.061 4.276 4.340 -0.004 0.000 0.208 30 L C 2.538 179.302 176.870 -0.176 0.000 1.085 30 L CA 1.148 55.696 54.840 -0.486 0.000 0.755 30 L CB -0.556 41.098 42.059 -0.675 0.000 0.904 30 L HN 0.191 nan 8.230 nan 0.000 0.435 31 G N -0.313 108.413 108.800 -0.122 0.000 2.403 31 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.216 31 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.216 31 G C 1.803 176.700 174.900 -0.006 0.000 1.154 31 G CA 0.694 45.762 45.100 -0.054 0.000 0.784 31 G HN 0.430 nan 8.290 nan 0.000 0.538 32 A N 0.341 123.175 122.820 0.025 0.000 1.933 32 A HA -0.010 4.307 4.320 -0.004 0.000 0.218 32 A C 2.491 180.102 177.584 0.045 0.000 1.175 32 A CA 2.364 54.428 52.037 0.045 0.000 0.628 32 A CB -0.834 18.207 19.000 0.068 0.000 0.814 32 A HN 0.277 nan 8.150 nan 0.000 0.444 33 T N -0.536 114.063 114.554 0.076 0.000 2.821 33 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 33 T C 1.851 176.584 174.700 0.055 0.000 1.046 33 T CA 1.531 63.683 62.100 0.087 0.000 1.139 33 T CB -0.264 68.734 68.868 0.217 0.000 0.871 33 T HN 0.173 nan 8.240 nan 0.000 0.454 34 V N 1.190 121.126 119.914 0.037 0.000 2.379 34 V HA -0.061 4.056 4.120 -0.004 0.000 0.245 34 V C 2.339 178.445 176.094 0.020 0.000 1.044 34 V CA 1.188 63.502 62.300 0.024 0.000 1.036 34 V CB -0.527 31.300 31.823 0.005 0.000 0.664 34 V HN 0.475 nan 8.190 nan 0.000 0.453 35 I N -0.007 120.571 120.570 0.012 0.000 2.163 35 I HA -0.246 3.921 4.170 -0.004 0.000 0.243 35 I C 2.600 178.727 176.117 0.016 0.000 1.085 35 I CA 1.678 62.983 61.300 0.009 0.000 1.347 35 I CB -0.404 37.599 38.000 0.005 0.000 1.044 35 I HN 0.243 nan 8.210 nan 0.000 0.408 36 S N 0.474 116.185 115.700 0.019 0.000 2.382 36 S HA -0.154 4.313 4.470 -0.004 0.000 0.228 36 S C 2.202 176.815 174.600 0.021 0.000 1.027 36 S CA 1.299 59.510 58.200 0.018 0.000 0.991 36 S CB -0.283 62.925 63.200 0.015 0.000 0.823 36 S HN 0.549 nan 8.310 nan 0.000 0.469 37 A N 1.372 124.208 122.820 0.027 0.000 1.898 37 A HA -0.063 4.254 4.320 -0.004 0.000 0.216 37 A C 2.432 180.042 177.584 0.045 0.000 1.181 37 A CA 1.700 53.757 52.037 0.034 0.000 0.620 37 A CB -1.050 17.973 19.000 0.039 0.000 0.819 37 A HN 0.546 nan 8.150 nan 0.000 0.442 38 V N -2.441 117.500 119.914 0.044 0.000 2.407 38 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 38 V C 2.159 178.276 176.094 0.038 0.000 1.055 38 V CA 1.667 63.997 62.300 0.050 0.000 1.049 38 V CB -0.980 30.867 31.823 0.041 0.000 0.662 38 V HN 0.257 nan 8.190 nan 0.000 0.455 39 L N 0.842 122.082 121.223 0.027 0.000 1.976 39 L HA -0.090 4.247 4.340 -0.004 0.000 0.209 39 L C 2.799 179.683 176.870 0.024 0.000 1.071 39 L CA 2.276 57.128 54.840 0.021 0.000 0.746 39 L CB -1.587 40.482 42.059 0.016 0.000 0.890 39 L HN 0.442 nan 8.230 nan 0.000 0.432 40 E N -0.825 119.389 120.200 0.025 0.000 2.118 40 E HA -0.234 4.113 4.350 -0.004 0.000 0.195 40 E C 2.259 178.878 176.600 0.033 0.000 0.992 40 E CA 1.199 57.614 56.400 0.025 0.000 0.804 40 E CB -0.078 29.635 29.700 0.022 0.000 0.741 40 E HN 0.395 nan 8.360 nan 0.000 0.458 41 R N -0.019 120.508 120.500 0.046 0.000 2.148 41 R HA -0.015 4.323 4.340 -0.004 0.000 0.227 41 R C 1.919 178.249 176.300 0.051 0.000 1.103 41 R CA 1.073 57.210 56.100 0.062 0.000 0.983 41 R CB 0.011 30.371 30.300 0.100 0.000 0.874 41 R HN 0.059 nan 8.270 nan 0.000 0.451 42 A N -0.246 122.597 122.820 0.039 0.000 2.308 42 A HA 0.298 4.616 4.320 -0.004 0.000 0.217 42 A C 1.294 178.891 177.584 0.021 0.000 1.216 42 A CA 0.506 52.560 52.037 0.028 0.000 0.864 42 A CB 0.191 19.204 19.000 0.022 0.000 0.902 42 A HN 0.379 nan 8.150 nan 0.000 0.499 43 G N -1.127 107.686 108.800 0.021 0.000 2.143 43 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.248 43 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.248 43 G C 0.059 174.967 174.900 0.014 0.000 0.991 43 G CA 0.252 45.361 45.100 0.016 0.000 0.689 43 G HN 0.809 nan 8.290 nan 0.000 0.522 44 V N 0.863 120.786 119.914 0.014 0.000 2.394 44 V HA 0.751 4.868 4.120 -0.004 0.000 0.282 44 V C 0.854 176.955 176.094 0.012 0.000 1.031 44 V CA -0.283 62.024 62.300 0.012 0.000 0.881 44 V CB 1.361 33.190 31.823 0.011 0.000 0.982 44 V HN 1.001 nan 8.190 nan 0.000 0.451 45 A N 3.978 126.804 122.820 0.010 0.000 2.322 45 A HA 0.696 5.013 4.320 -0.004 0.000 0.269 45 A C 1.481 179.071 177.584 0.009 0.000 1.094 45 A CA 0.265 52.307 52.037 0.009 0.000 0.807 45 A CB 0.788 19.793 19.000 0.008 0.000 1.047 45 A HN 1.247 nan 8.150 nan 0.000 0.487 46 A N 1.890 124.715 122.820 0.009 0.000 1.940 46 A HA 0.028 4.345 4.320 -0.004 0.000 0.219 46 A C 2.104 179.693 177.584 0.009 0.000 1.176 46 A CA 2.172 54.215 52.037 0.009 0.000 0.631 46 A CB -1.167 17.838 19.000 0.009 0.000 0.814 46 A HN 1.534 nan 8.150 nan 0.000 0.446 47 G N -0.722 108.083 108.800 0.008 0.000 2.586 47 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.215 47 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.215 47 G C 1.154 176.060 174.900 0.009 0.000 1.128 47 G CA 0.844 45.950 45.100 0.009 0.000 0.774 47 G HN 0.724 nan 8.290 nan 0.000 0.543 48 E N -0.471 119.735 120.200 0.009 0.000 2.472 48 E HA 0.119 4.467 4.350 -0.004 0.000 0.196 48 E C 0.188 176.794 176.600 0.010 0.000 1.033 48 E CA -0.375 56.030 56.400 0.009 0.000 0.886 48 E CB 0.764 30.469 29.700 0.009 0.000 0.944 48 E HN 0.192 nan 8.360 nan 0.000 0.492 49 V N 2.306 122.226 119.914 0.010 0.000 2.572 49 V HA -0.027 4.091 4.120 -0.004 0.000 0.291 49 V C 0.782 176.885 176.094 0.015 0.000 1.039 49 V CA 0.399 62.705 62.300 0.010 0.000 1.055 49 V CB 1.045 32.873 31.823 0.007 0.000 0.969 49 V HN 0.193 nan 8.190 nan 0.000 0.482 50 N N 2.711 121.423 118.700 0.019 0.000 2.368 50 N HA 0.096 4.833 4.740 -0.004 0.000 0.178 50 N C 0.379 175.914 175.510 0.042 0.000 1.021 50 N CA 0.286 53.353 53.050 0.028 0.000 0.875 50 N CB 0.538 39.042 38.487 0.029 0.000 1.020 50 N HN 0.804 nan 8.380 nan 0.000 0.433 51 E N 0.063 120.288 120.200 0.040 0.000 2.366 51 E HA 0.364 4.711 4.350 -0.004 0.000 0.278 51 E C -1.837 174.760 176.600 -0.005 0.000 0.923 51 E CA -0.561 55.870 56.400 0.052 0.000 0.761 51 E CB 2.095 31.867 29.700 0.119 0.000 1.231 51 E HN -0.263 nan 8.360 nan 0.000 0.443 52 V N 5.132 125.026 119.914 -0.034 0.000 2.384 52 V HA 0.459 4.576 4.120 -0.004 0.000 0.287 52 V C -0.274 175.661 176.094 -0.265 0.000 1.020 52 V CA -0.461 61.776 62.300 -0.106 0.000 0.850 52 V CB 1.123 32.907 31.823 -0.065 0.000 0.987 52 V HN 0.549 nan 8.190 nan 0.000 0.436 53 I N 6.536 126.876 120.570 -0.383 0.000 2.439 53 I HA 0.471 4.638 4.170 -0.004 0.000 0.283 53 I C -0.881 174.956 176.117 -0.467 0.000 1.023 53 I CA -0.340 60.525 61.300 -0.724 0.000 1.100 53 I CB 1.637 39.103 38.000 -0.889 0.000 1.238 53 I HN 0.347 nan 8.210 nan 0.000 0.445 54 L N 5.944 126.931 121.223 -0.394 0.000 2.342 54 L HA 0.536 4.873 4.340 -0.004 0.000 0.276 54 L C 0.680 177.435 176.870 -0.191 0.000 0.997 54 L CA -0.615 54.087 54.840 -0.231 0.000 0.838 54 L CB 1.755 43.734 42.059 -0.135 0.000 1.224 54 L HN 0.652 nan 8.230 nan 0.000 0.416 55 G N 2.269 110.971 108.800 -0.163 0.000 2.441 55 G HA2 0.355 4.312 3.960 -0.004 0.000 0.243 55 G HA3 0.355 4.312 3.960 -0.004 0.000 0.243 55 G C -0.695 174.166 174.900 -0.065 0.000 1.281 55 G CA 0.064 45.103 45.100 -0.101 0.000 0.854 55 G HN 0.645 nan 8.290 nan 0.000 0.560 56 Q N 1.222 120.998 119.800 -0.041 0.000 2.364 56 Q HA 0.279 4.617 4.340 -0.004 0.000 0.257 56 Q C -0.611 175.378 176.000 -0.018 0.000 0.956 56 Q CA -0.721 55.065 55.803 -0.029 0.000 0.924 56 Q CB 1.842 30.566 28.738 -0.023 0.000 1.413 56 Q HN 0.300 nan 8.270 nan 0.000 0.418 57 V N 4.076 123.975 119.914 -0.025 0.000 3.471 57 V HA 0.150 4.268 4.120 -0.004 0.000 0.258 57 V C 0.428 176.509 176.094 -0.022 0.000 1.192 57 V CA 0.525 62.811 62.300 -0.023 0.000 1.116 57 V CB 0.339 32.137 31.823 -0.041 0.000 0.792 57 V HN 0.664 nan 8.190 nan 0.000 0.459 58 L N 2.665 123.876 121.223 -0.021 0.000 2.581 58 L HA 0.347 4.685 4.340 -0.004 0.000 0.241 58 L C -1.756 175.114 176.870 -0.000 0.000 1.265 58 L CA -0.712 54.120 54.840 -0.014 0.000 0.954 58 L CB 1.320 43.369 42.059 -0.017 0.000 1.269 58 L HN 0.104 nan 8.230 nan 0.000 0.475 59 P HA 0.073 nan 4.420 nan 0.000 0.261 59 P C 0.629 177.940 177.300 0.020 0.000 1.268 59 P CA 0.036 63.145 63.100 0.016 0.000 0.833 59 P CB 0.575 32.284 31.700 0.015 0.000 1.231 60 A N 0.871 123.701 122.820 0.016 0.000 2.561 60 A HA 0.362 4.680 4.320 -0.004 0.000 0.251 60 A C 1.574 179.175 177.584 0.028 0.000 1.062 60 A CA 0.957 53.006 52.037 0.020 0.000 0.761 60 A CB -1.284 17.726 19.000 0.017 0.000 0.986 60 A HN 0.398 nan 8.150 nan 0.000 0.510 61 G N 1.679 110.497 108.800 0.029 0.000 2.176 61 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.253 61 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.253 61 G C 0.735 175.657 174.900 0.037 0.000 0.979 61 G CA 0.830 45.950 45.100 0.034 0.000 0.641 61 G HN 0.928 nan 8.290 nan 0.000 0.530 62 E N 0.341 120.564 120.200 0.037 0.000 2.427 62 E HA 0.407 4.755 4.350 -0.004 0.000 0.196 62 E C 1.415 178.027 176.600 0.019 0.000 1.028 62 E CA 1.198 57.628 56.400 0.050 0.000 0.864 62 E CB -0.122 29.620 29.700 0.070 0.000 0.813 62 E HN 1.788 nan 8.360 nan 0.000 0.514 63 G N 0.502 109.306 108.800 0.007 0.000 2.592 63 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.684 63 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.684 63 G C -0.978 173.909 174.900 -0.022 0.000 1.291 63 G CA -0.561 44.531 45.100 -0.013 0.000 0.891 63 G HN 0.208 nan 8.290 nan 0.000 0.544 64 Q N 0.233 120.017 119.800 -0.026 0.000 2.263 64 Q HA 0.178 4.515 4.340 -0.004 0.000 0.289 64 Q C 1.054 177.038 176.000 -0.026 0.000 1.061 64 Q CA 0.712 56.504 55.803 -0.019 0.000 0.927 64 Q CB 0.155 28.882 28.738 -0.018 0.000 1.154 64 Q HN 0.899 nan 8.270 nan 0.000 0.378 65 N N 3.996 122.694 118.700 -0.004 0.000 2.684 65 N HA -0.183 4.555 4.740 -0.004 0.000 0.284 65 N C -2.343 173.153 175.510 -0.024 0.000 1.067 65 N CA -0.000 53.052 53.050 0.003 0.000 0.791 65 N CB -0.093 38.408 38.487 0.024 0.000 0.934 65 N HN 0.434 nan 8.380 nan 0.000 0.566 66 P HA -0.191 nan 4.420 nan 0.000 0.217 66 P C 1.157 178.447 177.300 -0.016 0.000 1.148 66 P CA 2.215 65.292 63.100 -0.039 0.000 0.834 66 P CB -0.037 31.678 31.700 0.025 0.000 0.783 67 A N -0.389 122.426 122.820 -0.009 0.000 1.908 67 A HA -0.265 4.052 4.320 -0.004 0.000 0.218 67 A C 2.385 179.961 177.584 -0.014 0.000 1.181 67 A CA 2.143 54.168 52.037 -0.021 0.000 0.627 67 A CB -1.086 17.884 19.000 -0.050 0.000 0.818 67 A HN 0.020 nan 8.150 nan 0.000 0.445 68 R N 0.053 120.549 120.500 -0.006 0.000 2.081 68 R HA -0.114 4.223 4.340 -0.004 0.000 0.235 68 R C 2.269 178.549 176.300 -0.033 0.000 1.131 68 R CA 2.095 58.191 56.100 -0.007 0.000 0.960 68 R CB -0.728 29.572 30.300 -0.001 0.000 0.856 68 R HN 0.721 nan 8.270 nan 0.000 0.436 69 Q N -0.505 119.242 119.800 -0.088 0.000 2.061 69 Q HA -0.163 4.174 4.340 -0.004 0.000 0.204 69 Q C 2.115 178.103 176.000 -0.021 0.000 0.984 69 Q CA 1.902 57.603 55.803 -0.170 0.000 0.846 69 Q CB -0.331 28.080 28.738 -0.546 0.000 0.902 69 Q HN 0.456 nan 8.270 nan 0.000 0.421 70 A N 1.353 124.202 122.820 0.048 0.000 1.865 70 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 70 A C 2.367 179.982 177.584 0.051 0.000 1.191 70 A CA 1.793 53.890 52.037 0.100 0.000 0.623 70 A CB -0.991 18.052 19.000 0.070 0.000 0.826 70 A HN 0.416 nan 8.150 nan 0.000 0.444 71 A N -0.802 122.030 122.820 0.020 0.000 1.865 71 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 71 A C 2.238 179.833 177.584 0.017 0.000 1.191 71 A CA 2.147 54.191 52.037 0.012 0.000 0.623 71 A CB -0.552 18.451 19.000 0.005 0.000 0.826 71 A HN 0.448 nan 8.150 nan 0.000 0.444 72 M N -0.793 118.815 119.600 0.014 0.000 2.117 72 M HA -0.147 4.330 4.480 -0.004 0.000 0.262 72 M C 2.136 178.451 176.300 0.024 0.000 1.065 72 M CA 2.108 57.416 55.300 0.013 0.000 1.114 72 M CB -0.973 31.627 32.600 0.001 0.000 1.361 72 M HN 0.493 nan 8.290 nan 0.000 0.408 73 K N 0.940 121.366 120.400 0.044 0.000 2.057 73 K HA -0.033 4.284 4.320 -0.004 0.000 0.207 73 K C 1.705 178.329 176.600 0.040 0.000 1.049 73 K CA 1.754 58.077 56.287 0.059 0.000 0.931 73 K CB -0.425 32.144 32.500 0.115 0.000 0.714 73 K HN 0.226 nan 8.250 nan 0.000 0.440 74 A N -0.577 122.264 122.820 0.035 0.000 2.239 74 A HA 0.215 4.532 4.320 -0.004 0.000 0.209 74 A C 1.460 179.054 177.584 0.016 0.000 1.171 74 A CA 0.979 53.030 52.037 0.023 0.000 0.768 74 A CB -0.767 18.246 19.000 0.022 0.000 0.790 74 A HN 0.630 nan 8.150 nan 0.000 0.478 75 G N -1.868 106.941 108.800 0.016 0.000 2.157 75 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.239 75 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.239 75 G C 0.197 175.104 174.900 0.011 0.000 0.982 75 G CA 0.049 45.156 45.100 0.012 0.000 0.650 75 G HN 0.745 nan 8.290 nan 0.000 0.527 76 V N 3.275 123.196 119.914 0.012 0.000 2.655 76 V HA 0.318 4.436 4.120 -0.004 0.000 0.300 76 V C -0.627 175.473 176.094 0.011 0.000 1.044 76 V CA -0.597 61.709 62.300 0.011 0.000 1.095 76 V CB 0.966 32.795 31.823 0.010 0.000 0.952 76 V HN 0.323 nan 8.190 nan 0.000 0.485 77 P HA 0.026 nan 4.420 nan 0.000 0.269 77 P C 0.275 177.582 177.300 0.012 0.000 1.215 77 P CA -0.229 62.877 63.100 0.011 0.000 0.780 77 P CB 0.505 32.211 31.700 0.010 0.000 0.898 78 Q N 0.634 120.441 119.800 0.010 0.000 2.436 78 Q HA -0.138 4.200 4.340 -0.004 0.000 0.209 78 Q C 0.807 176.814 176.000 0.013 0.000 0.965 78 Q CA 1.362 57.172 55.803 0.010 0.000 0.910 78 Q CB -0.332 28.410 28.738 0.007 0.000 0.980 78 Q HN 0.404 nan 8.270 nan 0.000 0.491 79 E N 1.179 121.387 120.200 0.012 0.000 2.358 79 E HA 0.113 4.460 4.350 -0.004 0.000 0.195 79 E C 0.479 177.090 176.600 0.018 0.000 1.010 79 E CA 0.635 57.043 56.400 0.013 0.000 0.856 79 E CB 0.223 29.930 29.700 0.011 0.000 0.795 79 E HN 0.516 nan 8.360 nan 0.000 0.504 80 A N 0.550 123.382 122.820 0.021 0.000 2.250 80 A HA 0.557 4.874 4.320 -0.004 0.000 0.283 80 A C 0.586 178.193 177.584 0.040 0.000 1.206 80 A CA -0.084 51.971 52.037 0.029 0.000 0.840 80 A CB 0.332 19.348 19.000 0.026 0.000 1.220 80 A HN 0.172 nan 8.150 nan 0.000 0.505 81 T N -3.643 110.947 114.554 0.060 0.000 2.858 81 T HA 0.845 5.193 4.350 -0.004 0.000 0.285 81 T C -0.525 174.246 174.700 0.118 0.000 1.052 81 T CA -0.169 61.985 62.100 0.090 0.000 1.009 81 T CB 1.613 70.548 68.868 0.111 0.000 1.241 81 T HN 2.254 nan 8.240 nan 0.000 0.542 82 A N 0.647 123.572 122.820 0.174 0.000 2.594 82 A HA 0.697 5.014 4.320 -0.004 0.000 0.296 82 A C -1.952 175.807 177.584 0.292 0.000 1.056 82 A CA -1.065 51.056 52.037 0.140 0.000 0.693 82 A CB 1.152 20.185 19.000 0.055 0.000 1.278 82 A HN 1.371 nan 8.150 nan 0.000 0.408 83 W N 1.038 122.328 121.300 -0.017 0.000 3.248 83 W HA 0.714 5.373 4.660 -0.001 0.000 0.311 83 W C -0.370 176.138 176.519 -0.017 0.000 1.258 83 W CA -0.767 56.567 57.345 -0.018 0.000 1.191 83 W CB 0.912 30.361 29.460 -0.018 0.000 1.389 83 W HN 1.358 nan 8.180 nan 0.000 0.561 84 G N 1.496 110.407 108.800 0.186 0.000 2.471 84 G HA2 0.824 4.782 3.960 -0.004 0.000 0.332 84 G HA3 0.824 4.782 3.960 -0.004 0.000 0.332 84 G C -1.110 173.887 174.900 0.163 0.000 1.176 84 G CA -0.966 44.153 45.100 0.032 0.000 0.949 84 G HN 0.636 nan 8.290 nan 0.000 0.488 85 M N -0.618 119.012 119.600 0.051 0.000 2.683 85 M HA 0.671 5.148 4.480 -0.004 0.000 0.274 85 M C -1.412 174.921 176.300 0.055 0.000 1.272 85 M CA -1.200 54.186 55.300 0.142 0.000 0.833 85 M CB 2.229 34.977 32.600 0.247 0.000 1.708 85 M HN 0.385 nan 8.290 nan 0.000 0.463 86 N N 0.559 119.300 118.700 0.068 0.000 2.571 86 N HA 0.334 5.071 4.740 -0.004 0.000 0.286 86 N C -1.925 173.615 175.510 0.049 0.000 1.138 86 N CA -0.155 52.919 53.050 0.041 0.000 0.859 86 N CB 1.742 40.247 38.487 0.031 0.000 1.414 86 N HN 0.915 nan 8.380 nan 0.000 0.529 87 Q N 5.457 125.283 119.800 0.044 0.000 2.217 87 Q HA 0.367 4.704 4.340 -0.004 0.000 0.340 87 Q C -0.378 175.653 176.000 0.051 0.000 0.893 87 Q CA -0.393 55.446 55.803 0.059 0.000 1.142 87 Q CB -0.042 28.741 28.738 0.075 0.000 1.288 87 Q HN 0.759 nan 8.270 nan 0.000 0.426 91 S N 0.890 116.609 115.700 0.031 0.000 2.365 91 S HA -0.101 4.366 4.470 -0.004 0.000 0.225 91 S C 2.511 177.094 174.600 -0.029 0.000 1.039 91 S CA 2.049 60.249 58.200 0.000 0.000 1.033 91 S CB -0.518 62.677 63.200 -0.009 0.000 0.887 91 S HN 0.709 nan 8.310 nan 0.000 0.447 92 G N 1.143 109.934 108.800 -0.016 0.000 2.440 92 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.218 92 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.218 92 G C 1.383 176.263 174.900 -0.034 0.000 1.154 92 G CA 0.930 46.013 45.100 -0.029 0.000 0.767 92 G HN 0.409 nan 8.290 nan 0.000 0.552 93 L N 0.318 121.536 121.223 -0.008 0.000 2.095 93 L HA 0.261 4.599 4.340 -0.004 0.000 0.204 93 L C 2.696 179.531 176.870 -0.057 0.000 1.080 93 L CA 1.577 56.411 54.840 -0.010 0.000 0.759 93 L CB -0.537 41.546 42.059 0.040 0.000 0.914 93 L HN 0.190 nan 8.230 nan 0.000 0.439 94 R N 0.285 120.751 120.500 -0.057 0.000 2.091 94 R HA -0.098 4.239 4.340 -0.004 0.000 0.238 94 R C 2.129 178.309 176.300 -0.200 0.000 1.136 94 R CA 1.718 57.742 56.100 -0.126 0.000 0.959 94 R CB -0.861 29.411 30.300 -0.046 0.000 0.856 94 R HN 0.434 nan 8.270 nan 0.000 0.437 95 A N -0.268 122.452 122.820 -0.167 0.000 1.940 95 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 95 A C 2.279 179.731 177.584 -0.220 0.000 1.176 95 A CA 1.827 53.726 52.037 -0.229 0.000 0.631 95 A CB -0.620 18.238 19.000 -0.236 0.000 0.814 95 A HN 0.203 nan 8.150 nan 0.000 0.446 96 V N -0.359 119.449 119.914 -0.175 0.000 2.427 96 V HA -0.183 3.934 4.120 -0.004 0.000 0.248 96 V C 2.992 178.959 176.094 -0.212 0.000 1.051 96 V CA 1.747 63.956 62.300 -0.152 0.000 1.048 96 V CB -1.248 30.518 31.823 -0.094 0.000 0.666 96 V HN 0.599 nan 8.190 nan 0.000 0.456 97 A N -0.031 122.591 122.820 -0.330 0.000 1.930 97 A HA -0.111 4.206 4.320 -0.004 0.000 0.217 97 A C 2.225 179.508 177.584 -0.503 0.000 1.175 97 A CA 1.567 53.248 52.037 -0.594 0.000 0.627 97 A CB -0.509 17.763 19.000 -1.213 0.000 0.815 97 A HN 0.494 nan 8.150 nan 0.000 0.443 98 L N -0.675 120.319 121.223 -0.381 0.000 2.042 98 L HA -0.157 4.180 4.340 -0.004 0.000 0.210 98 L C 2.840 179.664 176.870 -0.077 0.000 1.076 98 L CA 1.227 55.968 54.840 -0.164 0.000 0.749 98 L CB -0.818 41.221 42.059 -0.033 0.000 0.893 98 L HN 0.491 nan 8.230 nan 0.000 0.432 99 G N -0.558 108.171 108.800 -0.118 0.000 2.418 99 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.217 99 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.217 99 G C 1.604 176.475 174.900 -0.049 0.000 1.158 99 G CA 0.680 45.738 45.100 -0.071 0.000 0.771 99 G HN 0.182 nan 8.290 nan 0.000 0.545 100 M N 0.582 120.130 119.600 -0.087 0.000 2.080 100 M HA -0.118 4.360 4.480 -0.004 0.000 0.260 100 M C 2.472 178.754 176.300 -0.030 0.000 1.068 100 M CA 1.778 57.042 55.300 -0.059 0.000 1.109 100 M CB -0.795 31.759 32.600 -0.076 0.000 1.342 100 M HN 0.335 nan 8.290 nan 0.000 0.405 101 Q N -0.298 119.475 119.800 -0.045 0.000 2.226 101 Q HA -0.198 4.140 4.340 -0.004 0.000 0.204 101 Q C 2.002 178.018 176.000 0.026 0.000 0.975 101 Q CA 1.313 57.120 55.803 0.006 0.000 0.866 101 Q CB -0.107 28.634 28.738 0.005 0.000 0.915 101 Q HN 0.581 nan 8.270 nan 0.000 0.440 102 Q N 0.352 120.172 119.800 0.033 0.000 2.084 102 Q HA -0.127 4.211 4.340 -0.004 0.000 0.202 102 Q C 2.049 178.068 176.000 0.032 0.000 0.978 102 Q CA 1.290 57.121 55.803 0.047 0.000 0.844 102 Q CB -0.220 28.561 28.738 0.070 0.000 0.898 102 Q HN 0.477 nan 8.270 nan 0.000 0.426 103 I N 0.523 121.106 120.570 0.021 0.000 2.286 103 I HA -0.174 3.994 4.170 -0.004 0.000 0.245 103 I C 2.307 178.436 176.117 0.020 0.000 1.104 103 I CA 0.851 62.161 61.300 0.018 0.000 1.397 103 I CB -0.433 37.574 38.000 0.011 0.000 1.072 103 I HN 0.044 nan 8.210 nan 0.000 0.417 104 A N 0.658 123.492 122.820 0.023 0.000 1.940 104 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 104 A C 2.294 179.894 177.584 0.028 0.000 1.176 104 A CA 2.426 54.480 52.037 0.028 0.000 0.631 104 A CB -1.155 17.868 19.000 0.040 0.000 0.814 104 A HN 0.528 nan 8.150 nan 0.000 0.446 105 T N -4.655 109.916 114.554 0.028 0.000 3.144 105 T HA 0.414 4.761 4.350 -0.004 0.000 0.249 105 T C 1.302 176.014 174.700 0.020 0.000 1.089 105 T CA 1.005 63.120 62.100 0.025 0.000 0.989 105 T CB -0.003 68.880 68.868 0.026 0.000 0.992 105 T HN 1.729 nan 8.240 nan 0.000 0.540 106 G N 1.497 110.309 108.800 0.019 0.000 2.162 106 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.260 106 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.260 106 G C 0.506 175.416 174.900 0.016 0.000 0.976 106 G CA 0.312 45.422 45.100 0.016 0.000 0.655 106 G HN 0.557 nan 8.290 nan 0.000 0.533 107 D N 0.315 120.727 120.400 0.020 0.000 2.348 107 D HA 0.455 5.092 4.640 -0.004 0.000 0.211 107 D C 1.258 177.574 176.300 0.026 0.000 0.998 107 D CA 1.343 55.355 54.000 0.020 0.000 0.873 107 D CB 0.543 41.355 40.800 0.021 0.000 0.925 107 D HN 0.975 nan 8.370 nan 0.000 0.524 108 A N -0.832 122.005 122.820 0.027 0.000 2.606 108 A HA 0.536 4.853 4.320 -0.004 0.000 0.293 108 A C 0.289 177.885 177.584 0.021 0.000 1.082 108 A CA -0.413 51.641 52.037 0.028 0.000 0.685 108 A CB 1.547 20.571 19.000 0.040 0.000 1.284 108 A HN -0.129 nan 8.150 nan 0.000 0.408 109 S N -0.470 115.240 115.700 0.018 0.000 2.566 109 S HA 0.398 4.865 4.470 -0.004 0.000 0.234 109 S C 0.258 174.865 174.600 0.011 0.000 1.075 109 S CA 0.532 58.739 58.200 0.013 0.000 0.926 109 S CB 0.019 63.226 63.200 0.012 0.000 0.811 109 S HN 0.527 nan 8.310 nan 0.000 0.518 110 I N 2.592 123.168 120.570 0.011 0.000 2.439 110 I HA 0.410 4.577 4.170 -0.004 0.000 0.285 110 I C -1.309 174.811 176.117 0.005 0.000 1.021 110 I CA -0.365 60.939 61.300 0.007 0.000 1.091 110 I CB 1.691 39.696 38.000 0.007 0.000 1.242 110 I HN 0.088 nan 8.210 nan 0.000 0.439 111 I N 6.620 127.187 120.570 -0.004 0.000 2.646 111 I HA 0.437 4.604 4.170 -0.004 0.000 0.299 111 I C -0.325 175.774 176.117 -0.030 0.000 1.036 111 I CA -0.910 60.381 61.300 -0.016 0.000 1.074 111 I CB 2.323 40.310 38.000 -0.021 0.000 1.258 111 I HN 0.085 nan 8.210 nan 0.000 0.430 112 V N 4.334 124.221 119.914 -0.044 0.000 2.347 112 V HA 0.766 4.884 4.120 -0.004 0.000 0.280 112 V C 0.217 176.255 176.094 -0.095 0.000 1.021 112 V CA -0.382 61.887 62.300 -0.052 0.000 0.847 112 V CB 1.249 33.050 31.823 -0.038 0.000 0.990 112 V HN 0.904 nan 8.190 nan 0.000 0.444 113 A N 3.582 126.344 122.820 -0.096 0.000 2.498 113 A HA 1.062 5.380 4.320 -0.004 0.000 0.298 113 A C 0.180 177.700 177.584 -0.106 0.000 1.075 113 A CA 0.100 52.053 52.037 -0.140 0.000 0.714 113 A CB 2.193 21.097 19.000 -0.161 0.000 1.299 113 A HN 1.396 nan 8.150 nan 0.000 0.407 114 G N -0.752 107.973 108.800 -0.125 0.000 2.600 114 G HA2 0.655 4.612 3.960 -0.004 0.000 0.103 114 G HA3 0.655 4.612 3.960 -0.004 0.000 0.103 114 G C -0.102 174.740 174.900 -0.097 0.000 1.090 114 G CA 0.485 45.533 45.100 -0.088 0.000 1.090 114 G HN 2.200 nan 8.290 nan 0.000 0.500 115 G N -0.818 107.940 108.800 -0.069 0.000 2.608 115 G HA2 0.771 4.729 3.960 -0.004 0.000 0.291 115 G HA3 0.771 4.729 3.960 -0.004 0.000 0.291 115 G C -0.865 174.000 174.900 -0.058 0.000 1.425 115 G CA 0.171 45.229 45.100 -0.069 0.000 0.787 115 G HN 1.677 nan 8.290 nan 0.000 0.484 116 M N -0.985 118.581 119.600 -0.057 0.000 2.534 116 M HA 0.910 5.387 4.480 -0.004 0.000 0.280 116 M C -1.766 174.501 176.300 -0.054 0.000 1.217 116 M CA -0.934 54.328 55.300 -0.064 0.000 0.893 116 M CB 2.694 35.250 32.600 -0.073 0.000 1.730 116 M HN 0.537 nan 8.290 nan 0.000 0.483 117 E N 0.652 120.816 120.200 -0.060 0.000 2.451 117 E HA 0.451 4.799 4.350 -0.004 0.000 0.295 117 E C -2.035 174.542 176.600 -0.038 0.000 0.966 117 E CA -0.125 56.248 56.400 -0.045 0.000 0.808 117 E CB 2.376 32.050 29.700 -0.043 0.000 1.242 117 E HN 0.737 nan 8.360 nan 0.000 0.412 118 S N 5.172 120.858 115.700 -0.022 0.000 2.577 118 S HA 0.313 4.781 4.470 -0.004 0.000 0.294 118 S C 0.684 175.310 174.600 0.044 0.000 1.161 118 S CA -0.393 57.809 58.200 0.004 0.000 1.143 118 S CB 0.234 63.423 63.200 -0.018 0.000 0.991 118 S HN 0.718 nan 8.310 nan 0.000 0.475 119 M N 2.397 122.046 119.600 0.082 0.000 2.254 119 M HA -0.037 4.440 4.480 -0.004 0.000 0.265 119 M C 2.146 178.628 176.300 0.302 0.000 1.066 119 M CA 1.123 56.504 55.300 0.136 0.000 1.123 119 M CB -0.288 32.354 32.600 0.070 0.000 1.388 119 M HN 0.577 nan 8.290 nan 0.000 0.425 120 S N 0.292 116.140 115.700 0.245 0.000 2.382 120 S HA -0.025 4.442 4.470 -0.004 0.000 0.228 120 S C 1.758 176.374 174.600 0.027 0.000 1.027 120 S CA 1.058 59.288 58.200 0.050 0.000 0.991 120 S CB -0.112 63.040 63.200 -0.080 0.000 0.823 120 S HN 0.417 nan 8.310 nan 0.000 0.469 121 M N 1.166 120.791 119.600 0.041 0.000 2.619 121 M HA 0.254 4.731 4.480 -0.004 0.000 0.251 121 M C 0.862 177.191 176.300 0.049 0.000 1.106 121 M CA -0.105 55.214 55.300 0.032 0.000 1.086 121 M CB -1.516 31.095 32.600 0.019 0.000 1.465 121 M HN 0.167 nan 8.290 nan 0.000 0.506 122 A N 3.625 126.483 122.820 0.064 0.000 2.524 122 A HA 0.319 4.637 4.320 -0.004 0.000 0.250 122 A C -1.863 175.748 177.584 0.046 0.000 1.078 122 A CA -0.726 51.339 52.037 0.046 0.000 0.761 122 A CB -0.671 18.353 19.000 0.041 0.000 1.012 122 A HN 0.178 nan 8.150 nan 0.000 0.500 123 P HA 0.386 nan 4.420 nan 0.000 0.284 123 P C -0.875 176.439 177.300 0.023 0.000 1.292 123 P CA -0.382 62.767 63.100 0.083 0.000 0.800 123 P CB 0.771 32.522 31.700 0.084 0.000 1.188 124 H N -1.445 117.657 119.070 0.053 0.000 2.463 124 H HA 0.481 5.035 4.556 -0.004 0.000 0.332 124 H C 0.133 175.501 175.328 0.067 0.000 1.127 124 H CA 0.071 56.155 56.048 0.060 0.000 1.238 124 H CB 0.628 30.423 29.762 0.055 0.000 1.478 124 H HN 0.623 nan 8.280 nan 0.000 0.499 125 C N 1.126 120.523 119.300 0.161 0.000 3.236 125 C HA 0.998 5.455 4.460 -0.004 0.000 0.312 125 C C -0.897 174.187 174.990 0.156 0.000 1.374 125 C CA -0.700 58.400 59.018 0.136 0.000 1.455 125 C CB 0.847 28.638 27.740 0.084 0.000 1.834 125 C HN 0.999 nan 8.230 nan 0.000 0.460 126 A N 0.207 123.113 122.820 0.143 0.000 2.566 126 A HA 0.646 4.964 4.320 -0.004 0.000 0.297 126 A C -1.168 176.461 177.584 0.075 0.000 1.059 126 A CA -0.216 51.905 52.037 0.140 0.000 0.691 126 A CB 0.728 19.856 19.000 0.213 0.000 1.282 126 A HN 1.301 nan 8.150 nan 0.000 0.401 127 H N 3.516 122.569 119.070 -0.029 0.000 2.934 127 H HA 0.412 4.967 4.556 -0.003 0.000 0.273 127 H C -0.547 174.705 175.328 -0.127 0.000 1.121 127 H CA 0.164 56.178 56.048 -0.057 0.000 1.451 127 H CB 0.503 30.241 29.762 -0.041 0.000 1.469 127 H HN 0.558 nan 8.280 nan 0.000 0.476 128 L N 4.734 125.681 121.223 -0.460 0.000 2.766 128 L HA 0.192 4.530 4.340 -0.004 0.000 0.242 128 L C 2.383 179.005 176.870 -0.412 0.000 1.136 128 L CA -0.138 54.437 54.840 -0.440 0.000 0.933 128 L CB 0.205 42.089 42.059 -0.291 0.000 1.241 128 L HN 0.519 nan 8.230 nan 0.000 0.522 129 R N 0.696 120.868 120.500 -0.547 0.000 2.081 129 R HA -0.093 4.244 4.340 -0.004 0.000 0.235 129 R C 2.198 178.353 176.300 -0.243 0.000 1.131 129 R CA 1.609 57.521 56.100 -0.313 0.000 0.960 129 R CB -0.405 29.775 30.300 -0.200 0.000 0.856 129 R HN 0.386 nan 8.270 nan 0.000 0.436 130 G N -0.029 108.584 108.800 -0.311 0.000 2.534 130 G HA2 0.158 4.116 3.960 -0.004 0.000 0.217 130 G HA3 0.158 4.116 3.960 -0.004 0.000 0.217 130 G C 0.456 175.269 174.900 -0.145 0.000 1.128 130 G CA 0.518 45.526 45.100 -0.154 0.000 0.784 130 G HN 0.621 nan 8.290 nan 0.000 0.542 131 G N -1.843 106.837 108.800 -0.200 0.000 2.705 131 G HA2 0.041 3.998 3.960 -0.004 0.000 0.686 131 G HA3 0.041 3.998 3.960 -0.004 0.000 0.686 131 G C -0.768 174.032 174.900 -0.165 0.000 1.285 131 G CA -0.429 44.571 45.100 -0.166 0.000 0.800 131 G HN 0.820 nan 8.290 nan 0.000 0.611 132 V N 3.954 123.773 119.914 -0.160 0.000 2.304 132 V HA 0.281 4.398 4.120 -0.004 0.000 0.278 132 V C 1.498 177.573 176.094 -0.031 0.000 1.018 132 V CA -0.210 62.023 62.300 -0.111 0.000 0.814 132 V CB 1.254 32.983 31.823 -0.156 0.000 1.021 132 V HN 0.879 nan 8.190 nan 0.000 0.440 133 K N 3.725 124.114 120.400 -0.017 0.000 2.074 133 K HA -0.067 4.250 4.320 -0.004 0.000 0.209 133 K C 0.540 177.152 176.600 0.020 0.000 1.048 133 K CA 1.513 57.800 56.287 -0.001 0.000 0.926 133 K CB 0.322 32.823 32.500 0.001 0.000 0.713 133 K HN 0.565 nan 8.250 nan 0.000 0.444 134 M N -1.831 117.791 119.600 0.036 0.000 2.660 134 M HA 0.336 4.813 4.480 -0.004 0.000 0.281 134 M C -1.574 174.767 176.300 0.068 0.000 1.131 134 M CA 0.314 55.644 55.300 0.050 0.000 0.858 134 M CB 2.352 34.971 32.600 0.033 0.000 1.732 134 M HN 0.432 nan 8.290 nan 0.000 0.516 135 G N 2.296 111.141 108.800 0.075 0.000 2.555 135 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.686 135 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.686 135 G C -1.917 173.055 174.900 0.120 0.000 1.275 135 G CA -0.779 44.368 45.100 0.078 0.000 0.871 135 G HN 0.708 nan 8.290 nan 0.000 0.603 136 D N -0.092 120.356 120.400 0.079 0.000 2.304 136 D HA 0.699 5.337 4.640 -0.004 0.000 0.247 136 D C 0.471 176.844 176.300 0.121 0.000 1.089 136 D CA 0.556 54.571 54.000 0.025 0.000 0.910 136 D CB 0.982 41.771 40.800 -0.019 0.000 1.199 136 D HN 0.611 nan 8.370 nan 0.000 0.426 137 F N -1.780 118.179 119.950 0.016 0.000 2.650 137 F HA 0.583 5.108 4.527 -0.004 0.000 0.320 137 F C -0.409 175.408 175.800 0.029 0.000 1.091 137 F CA -1.283 56.730 58.000 0.022 0.000 0.962 137 F CB 1.204 40.215 39.000 0.019 0.000 1.363 137 F HN -0.150 nan 8.300 nan 0.000 0.482 138 K N 1.966 122.510 120.400 0.239 0.000 2.183 138 K HA 0.441 4.759 4.320 -0.004 0.000 0.274 138 K C -0.862 175.875 176.600 0.227 0.000 1.009 138 K CA -0.810 55.558 56.287 0.134 0.000 0.888 138 K CB 1.358 33.936 32.500 0.130 0.000 1.078 138 K HN 0.533 nan 8.250 nan 0.000 0.459 139 M N 4.578 124.257 119.600 0.132 0.000 2.111 139 M HA 0.263 4.740 4.480 -0.004 0.000 0.351 139 M C -0.439 176.000 176.300 0.232 0.000 1.214 139 M CA -0.617 54.795 55.300 0.188 0.000 1.120 139 M CB 0.341 33.007 32.600 0.109 0.000 1.443 139 M HN 0.378 nan 8.290 nan 0.000 0.429 140 I N 2.770 123.456 120.570 0.192 0.000 2.416 140 I HA 0.050 4.217 4.170 -0.004 0.000 0.288 140 I C 0.672 176.784 176.117 -0.008 0.000 1.051 140 I CA -0.160 61.208 61.300 0.113 0.000 1.375 140 I CB 0.476 38.522 38.000 0.077 0.000 1.407 140 I HN 0.486 nan 8.210 nan 0.000 0.516 141 D N 5.658 125.990 120.400 -0.113 0.000 2.342 141 D HA -0.011 4.626 4.640 -0.004 0.000 0.260 141 D C 1.464 177.637 176.300 -0.212 0.000 1.278 141 D CA 0.032 53.765 54.000 -0.445 0.000 0.910 141 D CB 1.016 41.663 40.800 -0.254 0.000 1.079 141 D HN 0.688 nan 8.370 nan 0.000 0.496 142 T N 1.347 115.790 114.554 -0.186 0.000 2.881 142 T HA -0.242 4.105 4.350 -0.004 0.000 0.270 142 T C 1.958 176.614 174.700 -0.073 0.000 1.068 142 T CA 0.852 62.901 62.100 -0.086 0.000 1.131 142 T CB -0.159 68.678 68.868 -0.052 0.000 0.871 142 T HN 0.501 nan 8.240 nan 0.000 0.479 143 M N 0.496 120.051 119.600 -0.076 0.000 2.099 143 M HA -0.023 4.454 4.480 -0.004 0.000 0.262 143 M C 2.017 178.277 176.300 -0.067 0.000 1.067 143 M CA 1.682 56.948 55.300 -0.057 0.000 1.124 143 M CB -0.264 32.321 32.600 -0.025 0.000 1.353 143 M HN 0.156 nan 8.290 nan 0.000 0.410 144 I N 0.786 121.326 120.570 -0.049 0.000 2.142 144 I HA -0.272 3.895 4.170 -0.004 0.000 0.240 144 I C 2.438 178.526 176.117 -0.050 0.000 1.078 144 I CA 1.580 62.867 61.300 -0.021 0.000 1.343 144 I CB -1.352 36.672 38.000 0.041 0.000 1.046 144 I HN 0.353 nan 8.210 nan 0.000 0.405 145 K N 1.297 121.670 120.400 -0.045 0.000 2.031 145 K HA -0.134 4.183 4.320 -0.004 0.000 0.205 145 K C 1.515 178.074 176.600 -0.070 0.000 1.049 145 K CA 1.644 57.902 56.287 -0.049 0.000 0.939 145 K CB -0.159 32.320 32.500 -0.035 0.000 0.717 145 K HN 0.172 nan 8.250 nan 0.000 0.438 146 D N -1.456 118.905 120.400 -0.066 0.000 2.346 146 D HA 0.095 4.733 4.640 -0.004 0.000 0.206 146 D C 1.415 177.670 176.300 -0.075 0.000 1.001 146 D CA 1.010 54.970 54.000 -0.067 0.000 0.871 146 D CB 0.563 41.333 40.800 -0.050 0.000 0.943 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 G N -0.251 108.497 108.800 -0.086 0.000 2.724 147 G HA2 0.121 4.078 3.960 -0.004 0.000 0.205 147 G HA3 0.121 4.078 3.960 -0.004 0.000 0.205 147 G C 1.223 176.044 174.900 -0.131 0.000 1.112 147 G CA -0.091 44.950 45.100 -0.099 0.000 0.793 147 G HN 0.196 nan 8.290 nan 0.000 0.526 148 L N 0.940 122.060 121.223 -0.172 0.000 2.966 148 L HA 0.323 4.660 4.340 -0.004 0.000 0.262 148 L C 0.032 176.683 176.870 -0.365 0.000 1.165 148 L CA 0.059 54.717 54.840 -0.304 0.000 0.978 148 L CB 1.098 42.914 42.059 -0.404 0.000 1.337 148 L HN -0.096 nan 8.230 nan 0.000 0.563 149 T N -0.329 114.109 114.554 -0.193 0.000 2.823 149 T HA 0.204 4.551 4.350 -0.004 0.000 0.279 149 T C -0.649 173.990 174.700 -0.102 0.000 0.998 149 T CA -0.382 61.644 62.100 -0.123 0.000 0.994 149 T CB 2.263 71.091 68.868 -0.067 0.000 0.960 149 T HN -0.014 nan 8.240 nan 0.000 0.448 150 D N 1.519 121.887 120.400 -0.053 0.000 2.390 150 D HA 0.382 5.020 4.640 -0.004 0.000 0.249 150 D C 1.046 177.201 176.300 -0.243 0.000 1.144 150 D CA -0.261 53.695 54.000 -0.074 0.000 0.880 150 D CB 0.780 41.618 40.800 0.063 0.000 1.182 150 D HN 0.527 nan 8.370 nan 0.000 0.451 151 A N 3.168 125.693 122.820 -0.491 0.000 2.067 151 A HA -0.023 4.294 4.320 -0.004 0.000 0.217 151 A C 1.328 178.406 177.584 -0.843 0.000 1.156 151 A CA 0.710 52.321 52.037 -0.711 0.000 0.683 151 A CB -0.463 18.024 19.000 -0.854 0.000 0.808 151 A HN 0.636 nan 8.150 nan 0.000 0.455 152 F N -2.602 117.231 119.950 -0.196 0.000 2.274 152 F HA 0.126 4.649 4.527 -0.006 0.000 0.288 152 F C 1.784 177.208 175.800 -0.627 0.000 1.069 152 F CA 0.633 58.391 58.000 -0.403 0.000 1.343 152 F CB -0.627 38.105 39.000 -0.447 0.000 1.089 152 F HN 0.200 nan 8.300 nan 0.000 0.517 153 Y N -0.091 120.090 120.300 -0.200 0.000 2.500 153 Y HA 0.353 4.901 4.550 -0.003 0.000 0.270 153 Y C 2.035 177.624 175.900 -0.518 0.000 1.134 153 Y CA 0.175 57.989 58.100 -0.476 0.000 1.293 153 Y CB -0.274 37.600 38.460 -0.975 0.000 1.063 153 Y HN 0.181 nan 8.280 nan 0.000 0.534 154 G N -0.017 108.620 108.800 -0.270 0.000 2.155 154 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.257 154 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.257 154 G C -0.209 174.682 174.900 -0.015 0.000 0.983 154 G CA 0.640 45.660 45.100 -0.132 0.000 0.676 154 G HN 0.441 nan 8.290 nan 0.000 0.528 155 Y N -1.531 118.830 120.300 0.102 0.000 2.650 155 Y HA 0.824 5.372 4.550 -0.003 0.000 0.331 155 Y C 0.476 176.431 175.900 0.091 0.000 1.082 155 Y CA -3.048 55.114 58.100 0.104 0.000 1.171 155 Y CB 0.341 38.859 38.460 0.098 0.000 1.326 155 Y HN 0.248 nan 8.280 nan 0.000 0.513 156 H N 1.740 120.972 119.070 0.270 0.000 2.745 156 H HA 0.100 4.654 4.556 -0.003 0.000 0.373 156 H C 1.094 176.411 175.328 -0.018 0.000 1.226 156 H CA 0.172 56.281 56.048 0.102 0.000 1.435 156 H CB 1.105 30.925 29.762 0.096 0.000 1.461 156 H HN 0.794 nan 8.280 nan 0.000 0.616 157 M N 2.571 122.108 119.600 -0.106 0.000 2.202 157 M HA -0.116 4.361 4.480 -0.004 0.000 0.262 157 M C 2.259 178.404 176.300 -0.258 0.000 1.063 157 M CA 1.459 56.760 55.300 0.001 0.000 1.097 157 M CB -1.454 31.208 32.600 0.103 0.000 1.382 157 M HN 0.787 nan 8.290 nan 0.000 0.413 158 G N -1.018 107.501 108.800 -0.468 0.000 2.443 158 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.219 158 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.219 158 G C 1.540 175.821 174.900 -1.032 0.000 1.131 158 G CA 1.220 45.348 45.100 -1.619 0.000 0.775 158 G HN 0.412 nan 8.290 nan 0.000 0.547 159 T N 0.765 114.937 114.554 -0.637 0.000 2.985 159 T HA -0.084 4.263 4.350 -0.004 0.000 0.266 159 T C 2.800 177.177 174.700 -0.538 0.000 1.076 159 T CA 1.760 63.536 62.100 -0.540 0.000 1.135 159 T CB -0.307 68.122 68.868 -0.733 0.000 0.890 159 T HN 0.561 nan 8.240 nan 0.000 0.480 160 T N 0.550 114.874 114.554 -0.384 0.000 2.915 160 T HA 0.112 4.459 4.350 -0.004 0.000 0.269 160 T C 2.191 176.715 174.700 -0.293 0.000 1.071 160 T CA 0.953 62.918 62.100 -0.224 0.000 1.132 160 T CB -0.371 68.472 68.868 -0.043 0.000 0.878 160 T HN 0.281 nan 8.240 nan 0.000 0.479 161 A N 1.516 124.024 122.820 -0.520 0.000 1.968 161 A HA 0.000 4.318 4.320 -0.004 0.000 0.217 161 A C 2.457 179.848 177.584 -0.321 0.000 1.169 161 A CA 1.125 52.847 52.037 -0.525 0.000 0.638 161 A CB -0.453 17.875 19.000 -1.120 0.000 0.812 161 A HN 0.404 nan 8.150 nan 0.000 0.446 162 E N 0.792 120.801 120.200 -0.318 0.000 2.072 162 E HA -0.142 4.205 4.350 -0.004 0.000 0.191 162 E C 1.706 178.220 176.600 -0.144 0.000 0.985 162 E CA 1.009 57.295 56.400 -0.190 0.000 0.801 162 E CB -0.412 29.174 29.700 -0.189 0.000 0.750 162 E HN 0.590 nan 8.360 nan 0.000 0.452 163 N N 0.484 119.079 118.700 -0.176 0.000 2.104 163 N HA -0.128 4.609 4.740 -0.004 0.000 0.190 163 N C 2.065 177.553 175.510 -0.036 0.000 1.024 163 N CA 1.037 54.021 53.050 -0.111 0.000 0.853 163 N CB -0.519 37.896 38.487 -0.120 0.000 1.008 163 N HN 0.025 nan 8.380 nan 0.000 0.424 164 V N 1.778 121.666 119.914 -0.043 0.000 2.295 164 V HA -0.203 3.914 4.120 -0.004 0.000 0.246 164 V C 2.535 178.662 176.094 0.056 0.000 1.049 164 V CA 1.778 64.095 62.300 0.028 0.000 1.024 164 V CB -1.136 30.651 31.823 -0.060 0.000 0.648 164 V HN 0.295 nan 8.190 nan 0.000 0.447 165 A N 0.125 122.937 122.820 -0.014 0.000 1.892 165 A HA -0.300 4.017 4.320 -0.004 0.000 0.218 165 A C 2.301 179.912 177.584 0.044 0.000 1.188 165 A CA 2.401 54.443 52.037 0.008 0.000 0.631 165 A CB -0.502 18.483 19.000 -0.025 0.000 0.822 165 A HN 0.589 nan 8.150 nan 0.000 0.447 166 K N -0.991 119.421 120.400 0.020 0.000 2.025 166 K HA -0.187 4.131 4.320 -0.004 0.000 0.207 166 K C 2.441 179.064 176.600 0.038 0.000 1.049 166 K CA 1.466 57.764 56.287 0.018 0.000 0.933 166 K CB -0.249 32.245 32.500 -0.009 0.000 0.714 166 K HN 0.675 nan 8.250 nan 0.000 0.438 167 Q N -0.191 119.645 119.800 0.059 0.000 2.124 167 Q HA -0.178 4.160 4.340 -0.004 0.000 0.202 167 Q C 1.112 177.149 176.000 0.061 0.000 0.977 167 Q CA 1.549 57.380 55.803 0.047 0.000 0.850 167 Q CB 0.055 28.837 28.738 0.072 0.000 0.901 167 Q HN 0.398 nan 8.270 nan 0.000 0.429 168 W N 0.572 121.847 121.300 -0.041 0.000 3.278 168 W HA 0.234 4.891 4.660 -0.006 0.000 0.308 168 W C 0.004 176.505 176.519 -0.030 0.000 1.253 168 W CA -0.084 57.240 57.345 -0.036 0.000 1.759 168 W CB 0.424 29.861 29.460 -0.039 0.000 1.093 168 W HN 0.175 nan 8.180 nan 0.000 0.648 169 Q N 0.201 120.080 119.800 0.132 0.000 2.470 169 Q HA -0.203 4.134 4.340 -0.004 0.000 0.294 169 Q C -0.540 175.509 176.000 0.082 0.000 1.356 169 Q CA 0.475 56.323 55.803 0.075 0.000 0.805 169 Q CB -2.153 26.612 28.738 0.045 0.000 1.157 169 Q HN 0.302 nan 8.270 nan 0.000 0.431 170 L N 1.429 122.701 121.223 0.082 0.000 2.261 170 L HA 0.272 4.609 4.340 -0.004 0.000 0.289 170 L C 1.151 178.043 176.870 0.036 0.000 1.059 170 L CA -0.309 54.564 54.840 0.055 0.000 0.816 170 L CB 1.020 43.097 42.059 0.030 0.000 1.191 170 L HN 0.238 nan 8.230 nan 0.000 0.431 171 S N 2.509 118.232 115.700 0.037 0.000 2.608 171 S HA 0.127 4.595 4.470 -0.004 0.000 0.261 171 S C 1.087 175.707 174.600 0.034 0.000 1.314 171 S CA -0.501 57.718 58.200 0.032 0.000 0.992 171 S CB 1.298 64.517 63.200 0.032 0.000 0.935 171 S HN 0.711 nan 8.310 nan 0.000 0.564 172 R N 0.752 121.272 120.500 0.032 0.000 2.096 172 R HA -0.101 4.236 4.340 -0.004 0.000 0.235 172 R C 1.303 177.630 176.300 0.045 0.000 1.127 172 R CA 2.267 58.390 56.100 0.038 0.000 0.968 172 R CB -1.086 29.234 30.300 0.033 0.000 0.861 172 R HN 0.770 nan 8.270 nan 0.000 0.440 173 D N 0.190 120.615 120.400 0.041 0.000 2.097 173 D HA -0.179 4.458 4.640 -0.004 0.000 0.195 173 D C 1.654 177.989 176.300 0.059 0.000 0.989 173 D CA 1.553 55.580 54.000 0.045 0.000 0.827 173 D CB -0.298 40.525 40.800 0.038 0.000 0.966 173 D HN 0.510 nan 8.370 nan 0.000 0.456 174 E N 0.436 120.671 120.200 0.059 0.000 2.077 174 E HA -0.215 4.132 4.350 -0.004 0.000 0.193 174 E C 1.986 178.645 176.600 0.099 0.000 0.989 174 E CA 0.998 57.442 56.400 0.073 0.000 0.800 174 E CB 0.108 29.842 29.700 0.057 0.000 0.746 174 E HN 0.304 nan 8.360 nan 0.000 0.452 175 Q N 0.087 119.935 119.800 0.079 0.000 2.050 175 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 175 Q C 1.891 177.979 176.000 0.147 0.000 0.980 175 Q CA 1.603 57.464 55.803 0.097 0.000 0.840 175 Q CB -0.003 28.778 28.738 0.071 0.000 0.898 175 Q HN 0.307 nan 8.270 nan 0.000 0.424 176 D N 0.345 120.809 120.400 0.107 0.000 2.097 176 D HA -0.120 4.517 4.640 -0.004 0.000 0.195 176 D C 1.775 178.136 176.300 0.101 0.000 0.989 176 D CA 1.341 55.399 54.000 0.097 0.000 0.827 176 D CB -0.285 40.555 40.800 0.065 0.000 0.966 176 D HN 0.255 nan 8.370 nan 0.000 0.456 177 A N 0.342 123.222 122.820 0.100 0.000 1.908 177 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 177 A C 2.138 179.793 177.584 0.119 0.000 1.181 177 A CA 1.185 53.274 52.037 0.086 0.000 0.627 177 A CB -1.053 17.995 19.000 0.080 0.000 0.818 177 A HN 0.292 nan 8.150 nan 0.000 0.445 178 F N 0.855 120.817 119.950 0.021 0.000 2.186 178 F HA -0.013 4.511 4.527 -0.004 0.000 0.299 178 F C 2.468 178.277 175.800 0.015 0.000 1.090 178 F CA 1.130 59.141 58.000 0.020 0.000 1.307 178 F CB -0.321 38.695 39.000 0.026 0.000 1.019 178 F HN 0.250 nan 8.300 nan 0.000 0.489 179 A N -0.102 122.854 122.820 0.226 0.000 1.902 179 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 179 A C 2.254 179.828 177.584 -0.018 0.000 1.181 179 A CA 2.050 54.155 52.037 0.112 0.000 0.623 179 A CB -1.367 17.712 19.000 0.131 0.000 0.818 179 A HN 0.266 nan 8.150 nan 0.000 0.443 180 V N -0.230 119.680 119.914 -0.007 0.000 2.427 180 V HA -0.192 3.926 4.120 -0.004 0.000 0.248 180 V C 2.994 179.042 176.094 -0.078 0.000 1.051 180 V CA 1.745 64.024 62.300 -0.035 0.000 1.048 180 V CB -1.191 30.623 31.823 -0.014 0.000 0.666 180 V HN 0.605 nan 8.190 nan 0.000 0.456 181 A N -0.716 122.037 122.820 -0.111 0.000 1.930 181 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 181 A C 2.531 179.988 177.584 -0.213 0.000 1.175 181 A CA 2.030 53.974 52.037 -0.156 0.000 0.627 181 A CB -0.687 18.201 19.000 -0.186 0.000 0.815 181 A HN 0.455 nan 8.150 nan 0.000 0.443 182 S N -0.845 114.681 115.700 -0.290 0.000 2.351 182 S HA -0.222 4.245 4.470 -0.004 0.000 0.220 182 S C 2.262 176.782 174.600 -0.133 0.000 1.035 182 S CA 1.679 59.726 58.200 -0.254 0.000 1.031 182 S CB -0.379 62.693 63.200 -0.213 0.000 0.928 182 S HN 0.618 nan 8.310 nan 0.000 0.433 183 Q N 0.922 120.658 119.800 -0.107 0.000 2.045 183 Q HA -0.147 4.191 4.340 -0.004 0.000 0.206 183 Q C 2.004 177.951 176.000 -0.089 0.000 0.991 183 Q CA 1.867 57.617 55.803 -0.088 0.000 0.851 183 Q CB -0.939 27.750 28.738 -0.081 0.000 0.911 183 Q HN 0.696 nan 8.270 nan 0.000 0.418 184 N N 0.424 119.069 118.700 -0.091 0.000 2.120 184 N HA -0.135 4.603 4.740 -0.004 0.000 0.188 184 N C 1.751 177.206 175.510 -0.093 0.000 1.024 184 N CA 0.940 53.935 53.050 -0.091 0.000 0.852 184 N CB -0.003 38.437 38.487 -0.078 0.000 1.003 184 N HN 0.200 nan 8.380 nan 0.000 0.424 185 K N 0.590 120.935 120.400 -0.091 0.000 2.097 185 K HA 0.018 4.335 4.320 -0.004 0.000 0.205 185 K C 2.071 178.639 176.600 -0.052 0.000 1.050 185 K CA 1.035 57.272 56.287 -0.083 0.000 0.938 185 K CB -0.015 32.432 32.500 -0.088 0.000 0.718 185 K HN 0.151 nan 8.250 nan 0.000 0.442 186 A N 1.419 124.232 122.820 -0.011 0.000 1.968 186 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 186 A C 2.042 179.655 177.584 0.048 0.000 1.169 186 A CA 1.205 53.307 52.037 0.109 0.000 0.638 186 A CB -0.282 18.804 19.000 0.144 0.000 0.812 186 A HN 0.348 nan 8.150 nan 0.000 0.446 187 E N 0.105 120.256 120.200 -0.083 0.000 2.051 187 E HA -0.144 4.204 4.350 -0.004 0.000 0.192 187 E C 2.162 178.658 176.600 -0.174 0.000 0.991 187 E CA 1.070 57.339 56.400 -0.219 0.000 0.799 187 E CB -0.247 29.263 29.700 -0.316 0.000 0.748 187 E HN 0.523 nan 8.360 nan 0.000 0.449 188 A N 1.189 123.926 122.820 -0.138 0.000 1.902 188 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 188 A C 2.388 179.876 177.584 -0.160 0.000 1.181 188 A CA 1.957 53.917 52.037 -0.129 0.000 0.623 188 A CB -0.803 18.133 19.000 -0.108 0.000 0.818 188 A HN 0.419 nan 8.150 nan 0.000 0.443 189 A N -0.919 121.771 122.820 -0.217 0.000 1.930 189 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 189 A C 2.184 179.496 177.584 -0.453 0.000 1.175 189 A CA 1.760 53.555 52.037 -0.403 0.000 0.627 189 A CB -0.532 18.084 19.000 -0.639 0.000 0.815 189 A HN 0.692 nan 8.150 nan 0.000 0.443 190 Q N -0.051 119.606 119.800 -0.239 0.000 2.020 190 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 190 Q C 1.995 177.967 176.000 -0.045 0.000 0.982 190 Q CA 1.947 57.736 55.803 -0.024 0.000 0.838 190 Q CB -0.173 28.670 28.738 0.174 0.000 0.899 190 Q HN 0.637 nan 8.270 nan 0.000 0.423 191 K N 0.116 120.477 120.400 -0.064 0.000 2.063 191 K HA -0.154 4.164 4.320 -0.004 0.000 0.208 191 K C 1.558 178.123 176.600 -0.058 0.000 1.048 191 K CA 1.427 57.689 56.287 -0.043 0.000 0.928 191 K CB -0.011 32.454 32.500 -0.059 0.000 0.713 191 K HN 0.282 nan 8.250 nan 0.000 0.442 192 D N -0.723 119.618 120.400 -0.097 0.000 2.371 192 D HA -0.015 4.622 4.640 -0.004 0.000 0.221 192 D C 0.974 177.216 176.300 -0.097 0.000 0.986 192 D CA 0.964 54.908 54.000 -0.095 0.000 0.899 192 D CB 0.307 41.037 40.800 -0.117 0.000 0.902 192 D HN 0.452 nan 8.370 nan 0.000 0.530 193 G N 0.938 109.674 108.800 -0.108 0.000 2.143 193 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.249 193 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.249 193 G C 1.148 175.965 174.900 -0.137 0.000 0.981 193 G CA 0.116 45.166 45.100 -0.085 0.000 0.665 193 G HN 0.334 nan 8.290 nan 0.000 0.528 194 R N -1.009 119.332 120.500 -0.264 0.000 2.280 194 R HA 0.130 4.467 4.340 -0.004 0.000 0.207 194 R C 1.502 177.631 176.300 -0.285 0.000 1.043 194 R CA 1.026 56.953 56.100 -0.290 0.000 1.006 194 R CB -0.210 29.870 30.300 -0.366 0.000 0.885 194 R HN 0.451 nan 8.270 nan 0.000 0.467 195 F N 0.512 120.440 119.950 -0.036 0.000 2.776 195 F HA 0.117 4.641 4.527 -0.004 0.000 0.300 195 F C 2.156 177.901 175.800 -0.093 0.000 1.116 195 F CA 0.103 58.070 58.000 -0.056 0.000 1.375 195 F CB -0.106 38.875 39.000 -0.033 0.000 1.109 195 F HN -0.149 nan 8.300 nan 0.000 0.585 196 K N 0.745 121.170 120.400 0.043 0.000 2.057 196 K HA -0.185 4.132 4.320 -0.004 0.000 0.207 196 K C 1.374 177.916 176.600 -0.096 0.000 1.049 196 K CA 1.909 58.191 56.287 -0.008 0.000 0.931 196 K CB -0.128 32.365 32.500 -0.011 0.000 0.714 196 K HN 0.078 nan 8.250 nan 0.000 0.440 197 D N 0.922 121.225 120.400 -0.161 0.000 2.092 197 D HA -0.229 4.408 4.640 -0.004 0.000 0.193 197 D C 1.911 177.749 176.300 -0.769 0.000 0.994 197 D CA 1.812 55.630 54.000 -0.305 0.000 0.828 197 D CB -0.323 40.364 40.800 -0.188 0.000 0.963 197 D HN 0.579 nan 8.370 nan 0.000 0.450 198 E N 0.673 120.314 120.200 -0.932 0.000 2.077 198 E HA -0.141 4.206 4.350 -0.004 0.000 0.193 198 E C 0.847 177.218 176.600 -0.381 0.000 0.989 198 E CA 0.485 56.298 56.400 -0.978 0.000 0.800 198 E CB -0.179 29.215 29.700 -0.510 0.000 0.746 198 E HN 0.241 nan 8.360 nan 0.000 0.452 199 I N 2.398 122.861 120.570 -0.180 0.000 2.496 199 I HA 0.039 4.206 4.170 -0.004 0.000 0.285 199 I C -0.207 175.884 176.117 -0.044 0.000 1.080 199 I CA -0.428 60.833 61.300 -0.065 0.000 1.404 199 I CB 1.631 39.631 38.000 0.001 0.000 1.403 199 I HN 0.012 nan 8.210 nan 0.000 0.539 200 V N 9.366 129.280 119.914 0.000 0.000 2.398 200 V HA 0.453 4.570 4.120 -0.004 0.000 0.286 200 V C -2.206 173.931 176.094 0.073 0.000 1.026 200 V CA -2.089 60.226 62.300 0.026 0.000 0.868 200 V CB 1.680 33.522 31.823 0.032 0.000 0.982 200 V HN 0.521 nan 8.190 nan 0.000 0.443 201 P HA 0.171 nan 4.420 nan 0.000 0.269 201 P C -1.336 176.039 177.300 0.125 0.000 1.209 201 P CA 0.246 63.406 63.100 0.099 0.000 0.776 201 P CB 0.209 31.936 31.700 0.046 0.000 0.876 202 F N 3.292 123.282 119.950 0.065 0.000 2.467 202 F HA 0.498 5.022 4.527 -0.004 0.000 0.336 202 F C -0.489 175.346 175.800 0.059 0.000 1.123 202 F CA -0.970 57.045 58.000 0.026 0.000 0.964 202 F CB 0.789 39.766 39.000 -0.038 0.000 1.136 202 F HN 0.119 nan 8.300 nan 0.000 0.447 203 I N 7.101 127.129 120.570 -0.904 0.000 2.301 203 I HA 0.205 4.373 4.170 -0.004 0.000 0.292 203 I C -0.663 175.140 176.117 -0.524 0.000 1.046 203 I CA -0.764 60.238 61.300 -0.497 0.000 1.282 203 I CB 1.104 38.891 38.000 -0.356 0.000 1.409 203 I HN 0.243 nan 8.210 nan 0.000 0.484 204 V N 7.782 127.683 119.914 -0.022 0.000 2.372 204 V HA 0.102 4.219 4.120 -0.004 0.000 0.261 204 V C 0.666 176.795 176.094 0.058 0.000 1.055 204 V CA -0.741 61.673 62.300 0.191 0.000 0.930 204 V CB 0.171 32.193 31.823 0.331 0.000 1.031 204 V HN 0.553 nan 8.190 nan 0.000 0.479 205 K N 4.279 124.693 120.400 0.023 0.000 2.419 205 K HA 0.204 4.521 4.320 -0.004 0.000 0.282 205 K C 0.673 177.286 176.600 0.023 0.000 1.056 205 K CA 0.199 56.484 56.287 -0.002 0.000 1.035 205 K CB 1.131 33.623 32.500 -0.013 0.000 0.921 205 K HN 0.814 nan 8.250 nan 0.000 0.472 206 G N 2.059 110.866 108.800 0.011 0.000 2.583 206 G HA2 0.287 4.244 3.960 -0.004 0.000 0.280 206 G HA3 0.287 4.244 3.960 -0.004 0.000 0.280 206 G C 0.699 175.604 174.900 0.008 0.000 1.376 206 G CA -0.357 44.752 45.100 0.015 0.000 1.043 206 G HN 0.599 nan 8.290 nan 0.000 0.538 207 R N -1.382 119.122 120.500 0.007 0.000 2.622 207 R HA 0.217 4.554 4.340 -0.004 0.000 0.180 207 R C 0.539 176.840 176.300 0.002 0.000 0.813 207 R CA 0.034 56.136 56.100 0.005 0.000 1.049 207 R CB 0.511 30.815 30.300 0.006 0.000 1.438 207 R HN 0.351 nan 8.270 nan 0.000 0.636 208 K N 1.679 122.081 120.400 0.004 0.000 2.965 208 K HA 0.340 4.657 4.320 -0.004 0.000 0.216 208 K C -0.496 176.105 176.600 0.002 0.000 1.164 208 K CA 0.319 56.607 56.287 0.002 0.000 1.153 208 K CB 1.292 33.793 32.500 0.002 0.000 1.045 208 K HN 0.492 nan 8.250 nan 0.000 0.460 209 G N 1.577 110.377 108.800 0.001 0.000 3.014 209 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.683 209 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.683 209 G C -1.469 173.433 174.900 0.003 0.000 1.271 209 G CA -1.114 43.986 45.100 0.001 0.000 0.843 209 G HN 0.116 nan 8.290 nan 0.000 0.612 210 D N 0.445 120.843 120.400 -0.004 0.000 2.302 210 D HA 0.612 5.249 4.640 -0.004 0.000 0.248 210 D C 0.640 176.941 176.300 0.002 0.000 1.094 210 D CA 0.295 54.290 54.000 -0.008 0.000 0.897 210 D CB 1.504 42.287 40.800 -0.028 0.000 1.200 210 D HN 0.459 nan 8.370 nan 0.000 0.429 211 I N 1.213 121.793 120.570 0.017 0.000 2.436 211 I HA 0.139 4.306 4.170 -0.004 0.000 0.289 211 I C 0.013 176.158 176.117 0.045 0.000 1.010 211 I CA -0.520 60.800 61.300 0.033 0.000 1.098 211 I CB 2.001 40.030 38.000 0.049 0.000 1.266 211 I HN 0.034 nan 8.210 nan 0.000 0.434 212 T N 5.731 120.305 114.554 0.033 0.000 2.771 212 T HA 0.375 4.723 4.350 -0.004 0.000 0.291 212 T C -0.173 174.583 174.700 0.092 0.000 0.954 212 T CA -0.320 61.806 62.100 0.044 0.000 1.045 212 T CB 1.172 70.049 68.868 0.016 0.000 0.917 212 T HN 0.168 nan 8.240 nan 0.000 0.484 213 V N 4.686 124.708 119.914 0.180 0.000 2.357 213 V HA 0.359 4.476 4.120 -0.004 0.000 0.284 213 V C 0.256 176.461 176.094 0.185 0.000 1.018 213 V CA -0.662 61.749 62.300 0.185 0.000 0.841 213 V CB 1.450 33.451 31.823 0.297 0.000 0.991 213 V HN 1.026 nan 8.190 nan 0.000 0.437 214 D N 2.779 123.242 120.400 0.105 0.000 2.539 214 D HA 0.360 4.997 4.640 -0.004 0.000 0.232 214 D C 0.060 176.406 176.300 0.076 0.000 1.256 214 D CA 0.193 54.251 54.000 0.096 0.000 0.810 214 D CB 0.948 41.791 40.800 0.072 0.000 1.090 214 D HN 0.543 nan 8.370 nan 0.000 0.519 215 A N 0.133 122.987 122.820 0.057 0.000 2.386 215 A HA 0.499 4.816 4.320 -0.004 0.000 0.311 215 A C -0.867 176.729 177.584 0.020 0.000 1.068 215 A CA -0.769 51.301 52.037 0.056 0.000 0.743 215 A CB 1.173 20.213 19.000 0.066 0.000 1.258 215 A HN -0.002 nan 8.150 nan 0.000 0.429 216 D N 2.281 122.691 120.400 0.018 0.000 2.349 216 D HA 0.045 4.682 4.640 -0.004 0.000 0.266 216 D C 1.195 177.514 176.300 0.031 0.000 1.293 216 D CA 0.461 54.450 54.000 -0.019 0.000 0.926 216 D CB 0.888 41.624 40.800 -0.106 0.000 1.090 216 D HN 0.782 nan 8.370 nan 0.000 0.502 217 E N 1.945 122.148 120.200 0.005 0.000 2.427 217 E HA -0.209 4.138 4.350 -0.004 0.000 0.196 217 E C 1.160 177.819 176.600 0.100 0.000 1.028 217 E CA 0.349 56.757 56.400 0.013 0.000 0.864 217 E CB -0.080 29.586 29.700 -0.056 0.000 0.813 217 E HN 0.424 nan 8.360 nan 0.000 0.514 218 Y N 1.899 122.182 120.300 -0.029 0.000 2.475 218 Y HA 0.197 4.745 4.550 -0.004 0.000 0.289 218 Y C 0.620 176.537 175.900 0.028 0.000 1.121 218 Y CA -0.767 57.330 58.100 -0.005 0.000 1.257 218 Y CB 0.122 38.578 38.460 -0.007 0.000 1.026 218 Y HN -0.101 nan 8.280 nan 0.000 0.555 219 I N 4.344 124.939 120.570 0.043 0.000 2.821 219 I HA -0.116 4.051 4.170 -0.004 0.000 0.294 219 I C 0.236 176.394 176.117 0.068 0.000 1.210 219 I CA 0.581 61.891 61.300 0.016 0.000 1.430 219 I CB 0.202 38.267 38.000 0.108 0.000 1.356 219 I HN 0.100 nan 8.210 nan 0.000 0.563 220 R N 5.305 125.793 120.500 -0.020 0.000 2.312 220 R HA 0.454 4.792 4.340 -0.004 0.000 0.311 220 R C -0.967 175.436 176.300 0.171 0.000 1.004 220 R CA -0.925 55.216 56.100 0.068 0.000 0.902 220 R CB 0.639 30.917 30.300 -0.037 0.000 1.073 220 R HN 0.444 nan 8.270 nan 0.000 0.457 221 H N 0.971 120.015 119.070 -0.043 0.000 2.580 221 H HA 0.267 4.820 4.556 -0.005 0.000 0.322 221 H C 1.126 176.437 175.328 -0.029 0.000 1.082 221 H CA 0.297 56.328 56.048 -0.029 0.000 1.383 221 H CB 1.323 31.074 29.762 -0.018 0.000 1.450 221 H HN 0.993 nan 8.280 nan 0.000 0.505 222 G N 1.836 110.664 108.800 0.046 0.000 2.256 222 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.272 222 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.272 222 G C 0.376 175.279 174.900 0.005 0.000 1.076 222 G CA -0.034 45.077 45.100 0.019 0.000 0.882 222 G HN 0.914 nan 8.290 nan 0.000 0.497 223 A N 0.220 123.033 122.820 -0.011 0.000 2.477 223 A HA 0.723 5.040 4.320 -0.004 0.000 0.246 223 A C 0.980 178.556 177.584 -0.013 0.000 1.078 223 A CA 1.173 53.200 52.037 -0.017 0.000 0.770 223 A CB 0.345 19.325 19.000 -0.033 0.000 1.011 223 A HN 1.969 nan 8.150 nan 0.000 0.494 224 T N 0.677 115.226 114.554 -0.007 0.000 2.887 224 T HA 0.460 4.807 4.350 -0.004 0.000 0.288 224 T C 0.916 175.616 174.700 0.000 0.000 1.021 224 T CA -0.305 61.793 62.100 -0.004 0.000 1.000 224 T CB 1.186 70.053 68.868 -0.001 0.000 1.034 224 T HN 0.791 nan 8.240 nan 0.000 0.467 225 L N 1.008 122.232 121.223 0.003 0.000 2.012 225 L HA -0.044 4.294 4.340 -0.004 0.000 0.210 225 L C 1.826 178.703 176.870 0.011 0.000 1.073 225 L CA 1.967 56.813 54.840 0.010 0.000 0.748 225 L CB -0.556 41.509 42.059 0.010 0.000 0.891 225 L HN 0.668 nan 8.230 nan 0.000 0.431 226 D N 0.208 120.613 120.400 0.008 0.000 2.116 226 D HA -0.211 4.426 4.640 -0.004 0.000 0.193 226 D C 2.467 178.772 176.300 0.008 0.000 0.998 226 D CA 1.953 55.958 54.000 0.008 0.000 0.836 226 D CB -0.304 40.500 40.800 0.006 0.000 0.951 226 D HN 0.608 nan 8.370 nan 0.000 0.449 227 S N -0.214 115.490 115.700 0.007 0.000 2.453 227 S HA -0.126 4.341 4.470 -0.004 0.000 0.231 227 S C 1.940 176.546 174.600 0.010 0.000 1.005 227 S CA 0.818 59.022 58.200 0.006 0.000 0.949 227 S CB -0.187 63.015 63.200 0.004 0.000 0.774 227 S HN 0.152 nan 8.310 nan 0.000 0.510 228 M N 2.613 122.220 119.600 0.012 0.000 2.156 228 M HA 0.259 4.737 4.480 -0.004 0.000 0.264 228 M C 2.159 178.473 176.300 0.024 0.000 1.067 228 M CA 1.650 56.962 55.300 0.020 0.000 1.131 228 M CB -0.797 31.816 32.600 0.022 0.000 1.368 228 M HN 0.349 nan 8.290 nan 0.000 0.416 229 A N -0.475 122.358 122.820 0.021 0.000 2.070 229 A HA -0.110 4.207 4.320 -0.004 0.000 0.220 229 A C 2.121 179.715 177.584 0.016 0.000 1.159 229 A CA 1.353 53.403 52.037 0.021 0.000 0.656 229 A CB -0.646 18.365 19.000 0.019 0.000 0.800 229 A HN 0.429 nan 8.150 nan 0.000 0.453 230 K N -0.323 120.085 120.400 0.013 0.000 2.444 230 K HA 0.236 4.553 4.320 -0.004 0.000 0.193 230 K C 0.077 176.682 176.600 0.007 0.000 1.024 230 K CA -0.049 56.243 56.287 0.009 0.000 1.077 230 K CB -0.336 32.168 32.500 0.007 0.000 0.833 230 K HN 0.504 nan 8.250 nan 0.000 0.517 231 L N 1.655 122.885 121.223 0.011 0.000 2.436 231 L HA 0.171 4.509 4.340 -0.004 0.000 0.265 231 L C 0.678 177.549 176.870 0.002 0.000 1.168 231 L CA -0.273 54.571 54.840 0.006 0.000 0.815 231 L CB 0.458 42.525 42.059 0.013 0.000 1.109 231 L HN -0.120 nan 8.230 nan 0.000 0.462 232 R N 2.368 122.862 120.500 -0.010 0.000 2.500 232 R HA 0.299 4.637 4.340 -0.004 0.000 0.275 232 R C -2.224 174.059 176.300 -0.030 0.000 1.051 232 R CA -1.413 54.676 56.100 -0.018 0.000 1.088 232 R CB 0.506 30.789 30.300 -0.028 0.000 1.063 232 R HN 0.374 nan 8.270 nan 0.000 0.511 233 P HA -0.026 nan 4.420 nan 0.000 0.268 233 P C -0.757 176.480 177.300 -0.104 0.000 1.205 233 P CA 0.258 63.341 63.100 -0.029 0.000 0.771 233 P CB 1.246 32.942 31.700 -0.006 0.000 0.858 234 A N 1.819 124.522 122.820 -0.194 0.000 2.115 234 A HA 0.185 4.502 4.320 -0.004 0.000 0.211 234 A C 1.198 178.354 177.584 -0.713 0.000 1.169 234 A CA 0.488 52.222 52.037 -0.505 0.000 0.787 234 A CB -0.533 18.040 19.000 -0.711 0.000 0.858 234 A HN 0.469 nan 8.150 nan 0.000 0.474 235 F N -0.830 119.073 119.950 -0.078 0.000 2.667 235 F HA 0.256 4.781 4.527 -0.003 0.000 0.288 235 F C 0.285 176.040 175.800 -0.074 0.000 1.086 235 F CA -0.349 57.595 58.000 -0.093 0.000 1.297 235 F CB 0.648 39.563 39.000 -0.141 0.000 1.059 235 F HN 0.068 nan 8.300 nan 0.000 0.624 236 D N 0.574 121.029 120.400 0.092 0.000 2.453 236 D HA 0.184 4.821 4.640 -0.004 0.000 0.238 236 D C 0.938 177.243 176.300 0.008 0.000 1.088 236 D CA -0.137 53.880 54.000 0.030 0.000 0.854 236 D CB 1.391 42.193 40.800 0.002 0.000 1.076 236 D HN -0.279 nan 8.370 nan 0.000 0.533 237 K N 2.094 122.495 120.400 0.001 0.000 2.189 237 K HA -0.209 4.109 4.320 -0.004 0.000 0.207 237 K C 0.756 177.353 176.600 -0.005 0.000 1.046 237 K CA 1.395 57.678 56.287 -0.007 0.000 0.928 237 K CB -0.084 32.414 32.500 -0.004 0.000 0.720 237 K HN 0.727 nan 8.250 nan 0.000 0.458 238 E N -1.296 118.903 120.200 -0.002 0.000 3.388 238 E HA 0.340 4.688 4.350 -0.004 0.000 0.214 238 E C 0.502 177.102 176.600 -0.001 0.000 1.040 238 E CA -0.437 55.962 56.400 -0.001 0.000 1.327 238 E CB 0.376 30.076 29.700 -0.000 0.000 1.243 238 E HN 0.091 nan 8.360 nan 0.000 0.444 239 G N -0.176 108.625 108.800 0.002 0.000 2.574 239 G HA2 0.236 4.194 3.960 -0.004 0.000 0.248 239 G HA3 0.236 4.194 3.960 -0.004 0.000 0.248 239 G C 0.294 175.202 174.900 0.013 0.000 1.422 239 G CA -0.092 45.011 45.100 0.005 0.000 1.051 239 G HN 0.128 nan 8.290 nan 0.000 0.560 240 T N -1.311 113.255 114.554 0.020 0.000 2.969 240 T HA 0.216 4.564 4.350 -0.004 0.000 0.258 240 T C 0.332 175.065 174.700 0.056 0.000 0.962 240 T CA -0.079 62.039 62.100 0.030 0.000 0.903 240 T CB 0.280 69.157 68.868 0.015 0.000 1.177 240 T HN 0.145 nan 8.240 nan 0.000 0.511 241 V N 3.772 123.733 119.914 0.079 0.000 2.461 241 V HA 0.545 4.663 4.120 -0.004 0.000 0.275 241 V C 0.672 176.872 176.094 0.176 0.000 1.047 241 V CA -0.323 62.070 62.300 0.155 0.000 0.955 241 V CB 1.005 32.923 31.823 0.159 0.000 0.988 241 V HN 0.560 nan 8.190 nan 0.000 0.471 242 T N 1.808 116.462 114.554 0.166 0.000 2.773 242 T HA 0.681 5.028 4.350 -0.004 0.000 0.278 242 T C 1.014 175.788 174.700 0.122 0.000 1.011 242 T CA -0.033 62.120 62.100 0.090 0.000 1.014 242 T CB 1.925 70.827 68.868 0.058 0.000 1.293 242 T HN 0.584 nan 8.240 nan 0.000 0.554 243 A N -0.175 122.675 122.820 0.050 0.000 2.066 243 A HA 0.301 4.618 4.320 -0.004 0.000 0.218 243 A C 2.233 179.880 177.584 0.106 0.000 1.157 243 A CA 1.524 53.609 52.037 0.080 0.000 0.670 243 A CB -1.481 17.542 19.000 0.037 0.000 0.804 243 A HN 1.087 nan 8.150 nan 0.000 0.453 244 G N 1.003 109.852 108.800 0.082 0.000 2.403 244 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.216 244 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.216 244 G C 1.021 175.980 174.900 0.098 0.000 1.154 244 G CA 1.047 46.188 45.100 0.069 0.000 0.784 244 G HN 0.761 nan 8.290 nan 0.000 0.538 245 N N 0.150 118.933 118.700 0.140 0.000 2.251 245 N HA 0.493 5.231 4.740 -0.004 0.000 0.217 245 N C 0.179 175.826 175.510 0.228 0.000 1.124 245 N CA 0.185 53.339 53.050 0.173 0.000 0.843 245 N CB 0.507 39.091 38.487 0.162 0.000 1.024 245 N HN 0.308 nan 8.380 nan 0.000 0.501 246 A N -0.067 122.889 122.820 0.227 0.000 2.350 246 A HA 0.753 5.070 4.320 -0.004 0.000 0.318 246 A C 0.282 177.891 177.584 0.042 0.000 1.132 246 A CA -0.581 51.567 52.037 0.186 0.000 0.811 246 A CB 0.774 20.013 19.000 0.397 0.000 1.313 246 A HN 0.358 nan 8.150 nan 0.000 0.454 247 S N -0.002 115.602 115.700 -0.161 0.000 2.617 247 S HA 0.614 5.081 4.470 -0.004 0.000 0.259 247 S C 0.631 175.288 174.600 0.094 0.000 1.301 247 S CA -0.004 58.189 58.200 -0.011 0.000 0.984 247 S CB 0.718 63.881 63.200 -0.061 0.000 0.954 247 S HN 1.463 nan 8.310 nan 0.000 0.572 248 G N -0.813 108.058 108.800 0.119 0.000 2.795 248 G HA2 0.603 4.560 3.960 -0.004 0.000 0.267 248 G HA3 0.603 4.560 3.960 -0.004 0.000 0.267 248 G C -1.056 173.726 174.900 -0.197 0.000 1.362 248 G CA -1.287 43.767 45.100 -0.077 0.000 1.048 248 G HN 0.700 nan 8.290 nan 0.000 0.547 249 L N 0.917 121.943 121.223 -0.329 0.000 2.265 249 L HA 0.447 4.784 4.340 -0.004 0.000 0.289 249 L C -0.449 176.252 176.870 -0.282 0.000 1.033 249 L CA -0.504 54.093 54.840 -0.406 0.000 0.814 249 L CB 1.196 42.720 42.059 -0.892 0.000 1.203 249 L HN 0.472 nan 8.230 nan 0.000 0.423 250 N N 1.167 119.771 118.700 -0.160 0.000 2.902 250 N HA 0.547 5.285 4.740 -0.004 0.000 0.268 250 N C -1.765 173.754 175.510 0.015 0.000 1.450 250 N CA -0.916 52.088 53.050 -0.077 0.000 0.819 250 N CB 1.821 40.228 38.487 -0.132 0.000 1.540 250 N HN 0.382 nan 8.380 nan 0.000 0.545 251 D N -0.615 119.816 120.400 0.053 0.000 2.646 251 D HA 0.729 5.366 4.640 -0.004 0.000 0.245 251 D C -0.325 176.058 176.300 0.139 0.000 1.099 251 D CA -0.294 53.767 54.000 0.102 0.000 0.849 251 D CB 1.906 42.825 40.800 0.198 0.000 1.448 251 D HN 0.661 nan 8.370 nan 0.000 0.489 252 G N -0.613 108.211 108.800 0.040 0.000 2.322 252 G HA2 0.641 4.599 3.960 -0.004 0.000 0.295 252 G HA3 0.641 4.599 3.960 -0.004 0.000 0.295 252 G C -1.951 172.897 174.900 -0.087 0.000 1.369 252 G CA -0.228 44.865 45.100 -0.011 0.000 0.821 252 G HN 0.618 nan 8.290 nan 0.000 0.536 253 A N -1.274 121.488 122.820 -0.097 0.000 2.556 253 A HA 1.149 5.467 4.320 -0.004 0.000 0.294 253 A C -0.358 177.200 177.584 -0.044 0.000 1.091 253 A CA 0.157 52.142 52.037 -0.085 0.000 0.704 253 A CB 1.649 20.573 19.000 -0.127 0.000 1.300 253 A HN 2.636 nan 8.150 nan 0.000 0.406 254 A N -0.463 122.339 122.820 -0.030 0.000 2.577 254 A HA 0.955 5.272 4.320 -0.004 0.000 0.297 254 A C -0.585 176.994 177.584 -0.009 0.000 1.060 254 A CA 0.247 52.281 52.037 -0.005 0.000 0.697 254 A CB 0.805 19.811 19.000 0.010 0.000 1.281 254 A HN 2.700 nan 8.150 nan 0.000 0.402 255 A N 0.177 123.004 122.820 0.012 0.000 2.602 255 A HA 1.067 5.384 4.320 -0.004 0.000 0.290 255 A C -0.575 177.025 177.584 0.026 0.000 1.114 255 A CA -0.056 51.982 52.037 0.001 0.000 0.683 255 A CB 1.020 20.011 19.000 -0.016 0.000 1.281 255 A HN 2.672 nan 8.150 nan 0.000 0.416 256 A N -0.145 122.676 122.820 0.002 0.000 2.449 256 A HA 0.731 5.048 4.320 -0.004 0.000 0.302 256 A C -1.394 176.184 177.584 -0.009 0.000 1.048 256 A CA -0.360 51.681 52.037 0.005 0.000 0.708 256 A CB 1.277 20.271 19.000 -0.010 0.000 1.274 256 A HN 1.724 nan 8.150 nan 0.000 0.410 257 L N 3.228 124.451 121.223 -0.001 0.000 2.280 257 L HA 0.587 4.925 4.340 -0.004 0.000 0.287 257 L C -1.336 175.527 176.870 -0.011 0.000 1.023 257 L CA -0.684 54.153 54.840 -0.006 0.000 0.819 257 L CB 0.693 42.755 42.059 0.005 0.000 1.212 257 L HN 0.570 nan 8.230 nan 0.000 0.420 258 L N 6.037 127.250 121.223 -0.017 0.000 2.322 258 L HA 0.707 5.045 4.340 -0.004 0.000 0.269 258 L C -0.016 176.850 176.870 -0.008 0.000 1.012 258 L CA -0.539 54.292 54.840 -0.015 0.000 0.815 258 L CB 1.525 43.570 42.059 -0.024 0.000 1.295 258 L HN 0.844 nan 8.230 nan 0.000 0.438 259 M N -0.671 118.927 119.600 -0.004 0.000 2.853 259 M HA 0.418 4.895 4.480 -0.004 0.000 0.273 259 M C -0.409 175.893 176.300 0.003 0.000 1.128 259 M CA -0.746 54.555 55.300 0.001 0.000 0.814 259 M CB 1.864 34.466 32.600 0.003 0.000 1.667 259 M HN 0.445 nan 8.290 nan 0.000 0.519 260 S N -0.187 115.517 115.700 0.007 0.000 2.573 260 S HA 0.083 4.550 4.470 -0.004 0.000 0.277 260 S C 0.723 175.328 174.600 0.009 0.000 1.346 260 S CA 0.612 58.817 58.200 0.009 0.000 1.034 260 S CB 1.129 64.335 63.200 0.010 0.000 0.879 260 S HN 0.984 nan 8.310 nan 0.000 0.528 261 E N 2.192 122.399 120.200 0.011 0.000 2.085 261 E HA -0.193 4.154 4.350 -0.004 0.000 0.194 261 E C 2.151 178.757 176.600 0.010 0.000 0.994 261 E CA 1.362 57.768 56.400 0.011 0.000 0.801 261 E CB -0.670 29.039 29.700 0.015 0.000 0.743 261 E HN 0.873 nan 8.360 nan 0.000 0.453 262 A N 0.984 123.810 122.820 0.011 0.000 1.883 262 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 262 A C 2.071 179.661 177.584 0.009 0.000 1.186 262 A CA 1.955 53.998 52.037 0.010 0.000 0.624 262 A CB -0.724 18.282 19.000 0.010 0.000 0.822 262 A HN 0.454 nan 8.150 nan 0.000 0.444 263 E N 0.060 120.265 120.200 0.009 0.000 2.077 263 E HA -0.055 4.293 4.350 -0.004 0.000 0.193 263 E C 1.947 178.551 176.600 0.007 0.000 0.989 263 E CA 1.534 57.938 56.400 0.008 0.000 0.800 263 E CB -0.379 29.326 29.700 0.008 0.000 0.746 263 E HN 0.476 nan 8.360 nan 0.000 0.452 264 A N 0.304 123.128 122.820 0.006 0.000 1.898 264 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 264 A C 2.404 179.992 177.584 0.006 0.000 1.181 264 A CA 1.800 53.840 52.037 0.005 0.000 0.620 264 A CB -1.057 17.945 19.000 0.003 0.000 0.819 264 A HN 0.375 nan 8.150 nan 0.000 0.442 265 S N -0.161 115.543 115.700 0.007 0.000 2.359 265 S HA -0.239 4.228 4.470 -0.004 0.000 0.224 265 S C 2.168 176.772 174.600 0.007 0.000 1.035 265 S CA 1.580 59.785 58.200 0.007 0.000 1.018 265 S CB -0.426 62.779 63.200 0.008 0.000 0.876 265 S HN 0.607 nan 8.310 nan 0.000 0.448 266 R N 0.435 120.939 120.500 0.007 0.000 2.117 266 R HA -0.021 4.317 4.340 -0.004 0.000 0.243 266 R C 2.501 178.805 176.300 0.007 0.000 1.143 266 R CA 1.815 57.919 56.100 0.007 0.000 0.968 266 R CB -0.291 30.013 30.300 0.007 0.000 0.863 266 R HN 0.469 nan 8.270 nan 0.000 0.444 267 R N -0.633 119.871 120.500 0.007 0.000 2.297 267 R HA 0.094 4.431 4.340 -0.004 0.000 0.197 267 R C 0.946 177.251 176.300 0.007 0.000 0.943 267 R CA 0.526 56.631 56.100 0.007 0.000 1.038 267 R CB 0.503 30.808 30.300 0.007 0.000 0.957 267 R HN 0.385 nan 8.270 nan 0.000 0.484 268 G N 1.594 110.398 108.800 0.007 0.000 2.147 268 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.244 268 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.244 268 G C 0.071 174.975 174.900 0.007 0.000 1.005 268 G CA -0.214 44.890 45.100 0.007 0.000 0.713 268 G HN 0.240 nan 8.290 nan 0.000 0.515 269 I N 0.215 120.789 120.570 0.006 0.000 2.428 269 I HA 0.341 4.508 4.170 -0.004 0.000 0.289 269 I C 0.580 176.698 176.117 0.002 0.000 1.019 269 I CA -0.660 60.643 61.300 0.005 0.000 1.351 269 I CB 1.565 39.568 38.000 0.005 0.000 1.412 269 I HN 0.113 nan 8.210 nan 0.000 0.513 270 Q N 9.185 128.985 119.800 0.000 0.000 2.465 270 Q HA 0.397 4.734 4.340 -0.004 0.000 0.237 270 Q C -2.509 173.482 176.000 -0.015 0.000 1.051 270 Q CA -2.032 53.768 55.803 -0.005 0.000 0.874 270 Q CB 0.750 29.487 28.738 -0.002 0.000 1.207 270 Q HN 0.211 nan 8.270 nan 0.000 0.508 271 P HA -0.004 nan 4.420 nan 0.000 0.272 271 P C 0.090 177.358 177.300 -0.054 0.000 1.223 271 P CA -0.517 62.565 63.100 -0.030 0.000 0.784 271 P CB 0.745 32.434 31.700 -0.018 0.000 0.923 272 L N 0.395 121.565 121.223 -0.088 0.000 2.376 272 L HA 0.244 4.582 4.340 -0.004 0.000 0.219 272 L C 1.206 178.020 176.870 -0.093 0.000 1.133 272 L CA 1.330 56.082 54.840 -0.148 0.000 0.816 272 L CB -1.589 40.321 42.059 -0.250 0.000 0.933 272 L HN 0.743 nan 8.230 nan 0.000 0.449 273 G N -1.125 107.647 108.800 -0.047 0.000 2.328 273 G HA2 0.198 4.156 3.960 -0.004 0.000 0.299 273 G HA3 0.198 4.156 3.960 -0.004 0.000 0.299 273 G C -1.234 173.672 174.900 0.010 0.000 1.435 273 G CA -0.969 44.126 45.100 -0.008 0.000 0.865 273 G HN -0.035 nan 8.290 nan 0.000 0.601 274 R N 0.115 120.637 120.500 0.037 0.000 2.346 274 R HA 0.644 4.982 4.340 -0.004 0.000 0.311 274 R C -0.292 176.038 176.300 0.050 0.000 0.983 274 R CA -0.827 55.298 56.100 0.042 0.000 0.880 274 R CB 0.801 31.135 30.300 0.057 0.000 1.100 274 R HN 0.406 nan 8.270 nan 0.000 0.453 275 I N 6.314 126.904 120.570 0.033 0.000 2.322 275 I HA 0.002 4.170 4.170 -0.004 0.000 0.292 275 I C 1.433 177.562 176.117 0.020 0.000 1.060 275 I CA -0.214 61.106 61.300 0.034 0.000 1.309 275 I CB 1.573 39.591 38.000 0.030 0.000 1.415 275 I HN 0.619 nan 8.210 nan 0.000 0.492 276 V N 3.073 122.975 119.914 -0.021 0.000 2.825 276 V HA 0.201 4.318 4.120 -0.004 0.000 0.246 276 V C 0.704 176.718 176.094 -0.134 0.000 1.068 276 V CA 1.165 63.401 62.300 -0.108 0.000 1.088 276 V CB 0.096 31.772 31.823 -0.245 0.000 0.733 276 V HN 0.753 nan 8.190 nan 0.000 0.468 277 S N -0.819 114.823 115.700 -0.098 0.000 2.611 277 S HA 0.664 5.132 4.470 -0.004 0.000 0.268 277 S C -1.383 173.290 174.600 0.121 0.000 1.156 277 S CA -0.302 57.872 58.200 -0.043 0.000 0.817 277 S CB 1.458 64.541 63.200 -0.196 0.000 1.122 277 S HN 1.313 nan 8.310 nan 0.000 0.466 278 W N -0.174 121.088 121.300 -0.064 0.000 3.025 278 W HA 0.864 5.519 4.660 -0.008 0.000 0.343 278 W C -1.515 174.994 176.519 -0.017 0.000 1.246 278 W CA -0.916 56.412 57.345 -0.028 0.000 1.178 278 W CB 0.976 30.430 29.460 -0.009 0.000 1.463 278 W HN 1.462 nan 8.180 nan 0.000 0.578 279 A N 0.959 123.598 122.820 -0.303 0.000 2.612 279 A HA 0.692 5.009 4.320 -0.004 0.000 0.293 279 A C -1.625 175.865 177.584 -0.156 0.000 1.075 279 A CA -0.499 51.175 52.037 -0.605 0.000 0.680 279 A CB 1.717 20.536 19.000 -0.301 0.000 1.279 279 A HN 0.751 nan 8.150 nan 0.000 0.411 280 T N 0.485 114.920 114.554 -0.199 0.000 2.928 280 T HA 0.633 4.980 4.350 -0.004 0.000 0.296 280 T C -1.557 173.143 174.700 0.000 0.000 1.000 280 T CA -0.241 61.904 62.100 0.076 0.000 0.989 280 T CB 0.915 69.963 68.868 0.298 0.000 1.005 280 T HN 1.184 nan 8.240 nan 0.000 0.442 281 V N 3.251 123.180 119.914 0.025 0.000 2.925 281 V HA 0.855 4.973 4.120 -0.004 0.000 0.311 281 V C 0.814 176.929 176.094 0.034 0.000 1.104 281 V CA -0.823 61.484 62.300 0.011 0.000 0.954 281 V CB 2.220 34.039 31.823 -0.007 0.000 1.022 281 V HN 1.031 nan 8.190 nan 0.000 0.427 282 G N 0.909 109.725 108.800 0.027 0.000 2.488 282 G HA2 0.800 4.757 3.960 -0.004 0.000 0.318 282 G HA3 0.800 4.757 3.960 -0.004 0.000 0.318 282 G C -0.625 174.293 174.900 0.029 0.000 1.188 282 G CA -0.095 45.025 45.100 0.034 0.000 0.944 282 G HN 1.381 nan 8.290 nan 0.000 0.495 283 V N -2.786 117.149 119.914 0.035 0.000 3.226 283 V HA 0.563 4.681 4.120 -0.004 0.000 0.304 283 V C -0.979 175.138 176.094 0.037 0.000 1.336 283 V CA -1.233 61.089 62.300 0.036 0.000 1.066 283 V CB 1.637 33.490 31.823 0.050 0.000 1.087 283 V HN 0.598 nan 8.190 nan 0.000 0.451 284 D N 1.998 122.422 120.400 0.039 0.000 2.451 284 D HA 0.243 4.880 4.640 -0.004 0.000 0.254 284 D C -1.545 174.803 176.300 0.080 0.000 1.204 284 D CA -1.217 52.811 54.000 0.047 0.000 0.896 284 D CB 1.707 42.531 40.800 0.039 0.000 1.136 284 D HN 0.394 nan 8.370 nan 0.000 0.499 285 P HA -0.205 nan 4.420 nan 0.000 0.217 285 P C 0.978 178.387 177.300 0.180 0.000 1.151 285 P CA 1.667 64.894 63.100 0.212 0.000 0.849 285 P CB 0.168 32.087 31.700 0.365 0.000 0.787 286 K N -0.670 119.777 120.400 0.078 0.000 2.209 286 K HA -0.043 4.275 4.320 -0.004 0.000 0.204 286 K C 0.843 177.449 176.600 0.010 0.000 1.048 286 K CA 1.311 57.574 56.287 -0.040 0.000 0.940 286 K CB -0.315 32.055 32.500 -0.217 0.000 0.729 286 K HN 0.187 nan 8.250 nan 0.000 0.451 287 V N -0.360 119.574 119.914 0.035 0.000 2.699 287 V HA 0.138 4.255 4.120 -0.004 0.000 0.311 287 V C 0.920 177.047 176.094 0.055 0.000 1.160 287 V CA -0.620 61.703 62.300 0.037 0.000 1.313 287 V CB 0.077 31.938 31.823 0.063 0.000 1.553 287 V HN 0.129 nan 8.190 nan 0.000 0.630 288 M N 0.865 120.507 119.600 0.069 0.000 2.202 288 M HA 0.145 4.622 4.480 -0.004 0.000 0.262 288 M C 1.762 178.107 176.300 0.075 0.000 1.063 288 M CA 2.510 57.862 55.300 0.086 0.000 1.097 288 M CB -1.301 31.367 32.600 0.114 0.000 1.382 288 M HN 0.322 nan 8.290 nan 0.000 0.413 289 G N -0.058 108.778 108.800 0.059 0.000 2.535 289 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.218 289 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.218 289 G C 1.456 176.356 174.900 0.001 0.000 1.122 289 G CA 1.150 46.279 45.100 0.049 0.000 0.769 289 G HN 0.725 nan 8.290 nan 0.000 0.549 290 T N -2.640 111.920 114.554 0.010 0.000 3.107 290 T HA 0.259 4.606 4.350 -0.004 0.000 0.249 290 T C 2.265 176.982 174.700 0.029 0.000 1.096 290 T CA 0.882 62.984 62.100 0.004 0.000 1.012 290 T CB 0.488 69.401 68.868 0.075 0.000 0.977 290 T HN 0.120 nan 8.240 nan 0.000 0.527 291 G N 2.788 111.615 108.800 0.045 0.000 2.440 291 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.218 291 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.218 291 G C -0.603 174.329 174.900 0.053 0.000 1.154 291 G CA 0.570 45.703 45.100 0.055 0.000 0.767 291 G HN 0.460 nan 8.290 nan 0.000 0.552 292 P HA -0.052 nan 4.420 nan 0.000 0.219 292 P C 1.779 179.102 177.300 0.038 0.000 1.146 292 P CA 0.607 63.751 63.100 0.074 0.000 0.808 292 P CB -0.013 31.747 31.700 0.099 0.000 0.779 293 I N 0.825 121.394 120.570 -0.003 0.000 2.058 293 I HA -0.170 3.997 4.170 -0.004 0.000 0.235 293 I C -0.324 175.784 176.117 -0.015 0.000 1.053 293 I CA 2.051 63.331 61.300 -0.034 0.000 1.313 293 I CB -2.154 35.836 38.000 -0.016 0.000 1.039 293 I HN 0.044 nan 8.210 nan 0.000 0.396 294 P HA -0.165 nan 4.420 nan 0.000 0.217 294 P C 1.365 178.665 177.300 -0.000 0.000 1.150 294 P CA 2.098 65.199 63.100 0.001 0.000 0.832 294 P CB -0.054 31.650 31.700 0.007 0.000 0.787 295 A N 0.122 122.954 122.820 0.019 0.000 1.902 295 A HA -0.120 4.197 4.320 -0.004 0.000 0.217 295 A C 2.491 180.097 177.584 0.037 0.000 1.181 295 A CA 2.050 54.102 52.037 0.025 0.000 0.623 295 A CB -1.465 17.572 19.000 0.061 0.000 0.818 295 A HN 0.176 nan 8.150 nan 0.000 0.443 296 S N -0.520 115.218 115.700 0.063 0.000 2.368 296 S HA -0.126 4.341 4.470 -0.004 0.000 0.224 296 S C 2.070 176.707 174.600 0.063 0.000 1.029 296 S CA 1.273 59.535 58.200 0.104 0.000 0.988 296 S CB -0.303 62.991 63.200 0.156 0.000 0.838 296 S HN 0.593 nan 8.310 nan 0.000 0.462 297 R N 1.139 121.647 120.500 0.014 0.000 2.091 297 R HA -0.087 4.250 4.340 -0.004 0.000 0.238 297 R C 2.360 178.656 176.300 -0.006 0.000 1.136 297 R CA 1.354 57.456 56.100 0.004 0.000 0.959 297 R CB -0.229 30.061 30.300 -0.017 0.000 0.856 297 R HN 0.104 nan 8.270 nan 0.000 0.437 298 K N 1.138 121.521 120.400 -0.028 0.000 2.057 298 K HA -0.044 4.274 4.320 -0.004 0.000 0.207 298 K C 1.806 178.350 176.600 -0.093 0.000 1.049 298 K CA 1.872 58.118 56.287 -0.069 0.000 0.931 298 K CB -0.538 31.908 32.500 -0.090 0.000 0.714 298 K HN 0.133 nan 8.250 nan 0.000 0.440 299 A N 0.953 123.730 122.820 -0.071 0.000 1.908 299 A HA -0.105 4.212 4.320 -0.004 0.000 0.218 299 A C 2.394 179.926 177.584 -0.086 0.000 1.181 299 A CA 1.689 53.675 52.037 -0.085 0.000 0.627 299 A CB -0.718 18.281 19.000 -0.003 0.000 0.818 299 A HN 0.331 nan 8.150 nan 0.000 0.445 300 L N -0.826 120.400 121.223 0.005 0.000 2.046 300 L HA -0.206 4.131 4.340 -0.004 0.000 0.208 300 L C 2.727 179.592 176.870 -0.010 0.000 1.077 300 L CA 1.832 56.705 54.840 0.056 0.000 0.747 300 L CB -0.492 41.662 42.059 0.159 0.000 0.896 300 L HN 0.617 nan 8.230 nan 0.000 0.432 301 E N 0.521 120.709 120.200 -0.021 0.000 2.110 301 E HA -0.248 4.099 4.350 -0.004 0.000 0.193 301 E C 2.296 178.846 176.600 -0.083 0.000 0.988 301 E CA 1.132 57.511 56.400 -0.034 0.000 0.804 301 E CB 0.100 29.780 29.700 -0.034 0.000 0.745 301 E HN 0.380 nan 8.360 nan 0.000 0.458 302 R N -0.396 120.026 120.500 -0.130 0.000 2.148 302 R HA -0.017 4.320 4.340 -0.004 0.000 0.223 302 R C 2.195 178.367 176.300 -0.215 0.000 1.088 302 R CA 0.929 56.932 56.100 -0.161 0.000 0.985 302 R CB -0.049 30.132 30.300 -0.198 0.000 0.880 302 R HN 0.147 nan 8.270 nan 0.000 0.451 303 A N -0.314 122.311 122.820 -0.325 0.000 2.072 303 A HA 0.155 4.472 4.320 -0.004 0.000 0.216 303 A C 1.449 178.765 177.584 -0.446 0.000 1.156 303 A CA 0.968 52.637 52.037 -0.613 0.000 0.701 303 A CB -0.076 18.143 19.000 -1.302 0.000 0.816 303 A HN 0.415 nan 8.150 nan 0.000 0.458 304 G N -3.028 105.673 108.800 -0.164 0.000 2.137 304 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.237 304 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.237 304 G C -0.330 174.732 174.900 0.269 0.000 1.002 304 G CA 0.169 45.293 45.100 0.039 0.000 0.702 304 G HN 0.337 nan 8.290 nan 0.000 0.515 305 W N 0.426 121.741 121.300 0.024 0.000 2.578 305 W HA 0.721 5.379 4.660 -0.003 0.000 0.346 305 W C 0.595 177.136 176.519 0.036 0.000 1.075 305 W CA -1.664 55.700 57.345 0.033 0.000 1.233 305 W CB 0.928 30.415 29.460 0.044 0.000 1.358 305 W HN -0.020 nan 8.180 nan 0.000 0.574 306 K N 1.721 122.274 120.400 0.256 0.000 2.098 306 K HA 0.312 4.629 4.320 -0.004 0.000 0.261 306 K C 1.273 177.974 176.600 0.168 0.000 0.987 306 K CA -0.701 55.680 56.287 0.157 0.000 0.916 306 K CB 1.611 34.166 32.500 0.093 0.000 1.039 306 K HN 0.330 nan 8.250 nan 0.000 0.455 307 I N 1.244 121.905 120.570 0.152 0.000 2.248 307 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 307 I C 1.988 178.209 176.117 0.173 0.000 1.107 307 I CA 1.625 63.041 61.300 0.193 0.000 1.373 307 I CB -0.252 37.827 38.000 0.131 0.000 1.055 307 I HN 0.903 nan 8.210 nan 0.000 0.418 308 G N -0.268 108.595 108.800 0.105 0.000 2.598 308 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.215 308 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.215 308 G C 1.079 175.986 174.900 0.012 0.000 1.131 308 G CA 0.396 45.536 45.100 0.066 0.000 0.785 308 G HN 0.322 nan 8.290 nan 0.000 0.539 309 D N 0.222 120.612 120.400 -0.016 0.000 2.323 309 D HA 0.047 4.684 4.640 -0.004 0.000 0.209 309 D C 1.287 177.461 176.300 -0.210 0.000 0.973 309 D CA -0.035 53.873 54.000 -0.153 0.000 0.874 309 D CB 0.219 40.848 40.800 -0.285 0.000 0.930 309 D HN 0.244 nan 8.370 nan 0.000 0.521 310 L N 1.591 122.760 121.223 -0.091 0.000 2.490 310 L HA 0.002 4.339 4.340 -0.004 0.000 0.274 310 L C 1.215 178.033 176.870 -0.087 0.000 1.201 310 L CA 0.205 54.996 54.840 -0.081 0.000 0.869 310 L CB 0.714 42.809 42.059 0.061 0.000 1.123 310 L HN -0.178 nan 8.230 nan 0.000 0.484 311 D N 2.058 122.393 120.400 -0.109 0.000 2.423 311 D HA 0.223 4.860 4.640 -0.004 0.000 0.212 311 D C -0.168 176.083 176.300 -0.081 0.000 1.060 311 D CA 0.516 54.463 54.000 -0.089 0.000 0.872 311 D CB 1.076 41.819 40.800 -0.095 0.000 1.012 311 D HN 0.154 nan 8.370 nan 0.000 0.503 312 L N 0.374 121.545 121.223 -0.087 0.000 2.466 312 L HA 0.412 4.750 4.340 -0.004 0.000 0.258 312 L C -1.657 175.125 176.870 -0.146 0.000 0.973 312 L CA -0.722 54.056 54.840 -0.104 0.000 0.826 312 L CB 2.642 44.662 42.059 -0.065 0.000 1.372 312 L HN -0.347 nan 8.230 nan 0.000 0.409 313 V N 2.435 122.211 119.914 -0.230 0.000 2.841 313 V HA 0.614 4.731 4.120 -0.004 0.000 0.310 313 V C -1.152 174.801 176.094 -0.236 0.000 1.090 313 V CA -0.691 61.413 62.300 -0.327 0.000 0.930 313 V CB 2.221 33.559 31.823 -0.809 0.000 1.014 313 V HN 0.652 nan 8.190 nan 0.000 0.425 314 E N 2.771 122.882 120.200 -0.147 0.000 2.182 314 E HA 0.671 5.018 4.350 -0.004 0.000 0.258 314 E C -0.704 175.870 176.600 -0.044 0.000 0.879 314 E CA -0.364 55.992 56.400 -0.073 0.000 0.754 314 E CB 2.079 31.772 29.700 -0.012 0.000 1.162 314 E HN 0.788 nan 8.360 nan 0.000 0.419 315 A N 4.119 126.922 122.820 -0.027 0.000 2.323 315 A HA 0.326 4.643 4.320 -0.004 0.000 0.305 315 A C 0.034 177.654 177.584 0.060 0.000 1.275 315 A CA -0.791 51.285 52.037 0.065 0.000 0.804 315 A CB 0.297 19.389 19.000 0.154 0.000 1.152 315 A HN 0.473 nan 8.150 nan 0.000 0.487 316 N N 1.667 120.386 118.700 0.032 0.000 2.407 316 N HA 0.021 4.758 4.740 -0.004 0.000 0.250 316 N C -0.080 175.410 175.510 -0.032 0.000 1.236 316 N CA 0.698 53.728 53.050 -0.033 0.000 0.879 316 N CB 0.449 38.883 38.487 -0.089 0.000 1.088 316 N HN 0.627 nan 8.380 nan 0.000 0.450 317 E N 2.358 122.518 120.200 -0.067 0.000 2.127 317 E HA 0.222 4.569 4.350 -0.004 0.000 0.262 317 E C 0.473 176.974 176.600 -0.165 0.000 1.144 317 E CA -0.458 55.932 56.400 -0.017 0.000 1.144 317 E CB 0.237 30.009 29.700 0.120 0.000 1.297 317 E HN 0.648 nan 8.360 nan 0.000 0.469 318 A N 2.469 125.173 122.820 -0.194 0.000 1.883 318 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 318 A C 0.356 177.508 177.584 -0.720 0.000 1.186 318 A CA 1.283 53.117 52.037 -0.338 0.000 0.624 318 A CB 0.002 18.983 19.000 -0.033 0.000 0.822 318 A HN 0.424 nan 8.150 nan 0.000 0.444 319 F N -4.667 115.293 119.950 0.017 0.000 2.641 319 F HA 0.559 5.083 4.527 -0.005 0.000 0.308 319 F C 0.952 176.725 175.800 -0.046 0.000 1.105 319 F CA -0.450 57.561 58.000 0.019 0.000 0.964 319 F CB 1.469 40.461 39.000 -0.014 0.000 1.294 319 F HN 0.047 nan 8.300 nan 0.000 0.442 320 A N 1.617 124.533 122.820 0.160 0.000 1.940 320 A HA -0.014 4.303 4.320 -0.004 0.000 0.219 320 A C 2.206 179.671 177.584 -0.198 0.000 1.176 320 A CA 2.186 54.177 52.037 -0.076 0.000 0.631 320 A CB -1.023 18.043 19.000 0.110 0.000 0.814 320 A HN 0.939 nan 8.150 nan 0.000 0.446 321 A N 0.323 123.126 122.820 -0.028 0.000 1.883 321 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 321 A C 2.157 179.632 177.584 -0.181 0.000 1.186 321 A CA 2.305 54.282 52.037 -0.101 0.000 0.624 321 A CB -0.689 18.274 19.000 -0.062 0.000 0.822 321 A HN 0.734 nan 8.150 nan 0.000 0.444 322 Q N -0.131 119.600 119.800 -0.115 0.000 2.119 322 Q HA 0.187 4.524 4.340 -0.004 0.000 0.201 322 Q C 1.888 177.738 176.000 -0.250 0.000 0.972 322 Q CA 1.985 57.685 55.803 -0.173 0.000 0.847 322 Q CB -1.036 27.681 28.738 -0.036 0.000 0.903 322 Q HN 0.478 nan 8.270 nan 0.000 0.433 323 A N 0.683 123.351 122.820 -0.253 0.000 1.883 323 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 323 A C 2.360 179.681 177.584 -0.439 0.000 1.186 323 A CA 1.600 53.445 52.037 -0.321 0.000 0.624 323 A CB -1.257 17.437 19.000 -0.510 0.000 0.822 323 A HN 0.635 nan 8.150 nan 0.000 0.444 324 C N -1.096 117.855 119.300 -0.581 0.000 2.440 324 C HA 0.109 4.567 4.460 -0.004 0.000 0.278 324 C C 3.302 178.065 174.990 -0.378 0.000 1.295 324 C CA 0.550 59.327 59.018 -0.402 0.000 1.738 324 C CB -1.431 26.119 27.740 -0.318 0.000 1.987 324 C HN 0.709 nan 8.230 nan 0.000 0.492 325 A N 0.439 122.920 122.820 -0.564 0.000 1.883 325 A HA -0.119 4.198 4.320 -0.004 0.000 0.217 325 A C 2.315 179.278 177.584 -1.035 0.000 1.186 325 A CA 2.184 53.531 52.037 -1.149 0.000 0.624 325 A CB -0.804 17.385 19.000 -1.351 0.000 0.822 325 A HN 0.357 nan 8.150 nan 0.000 0.444 326 V N 1.002 120.587 119.914 -0.548 0.000 2.295 326 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 326 V C 2.298 178.253 176.094 -0.231 0.000 1.049 326 V CA 2.238 64.352 62.300 -0.310 0.000 1.024 326 V CB -0.926 30.838 31.823 -0.099 0.000 0.648 326 V HN 0.573 nan 8.190 nan 0.000 0.447 327 N N 0.015 118.668 118.700 -0.078 0.000 2.188 327 N HA -0.159 4.578 4.740 -0.004 0.000 0.184 327 N C 1.806 177.273 175.510 -0.072 0.000 1.018 327 N CA 1.285 54.383 53.050 0.080 0.000 0.858 327 N CB -0.307 38.331 38.487 0.251 0.000 0.989 327 N HN 0.467 nan 8.380 nan 0.000 0.426 328 K N 1.050 121.382 120.400 -0.113 0.000 2.026 328 K HA -0.107 4.210 4.320 -0.004 0.000 0.208 328 K C 1.679 178.322 176.600 0.072 0.000 1.048 328 K CA 1.324 57.629 56.287 0.029 0.000 0.929 328 K CB -0.082 32.512 32.500 0.155 0.000 0.713 328 K HN 0.105 nan 8.250 nan 0.000 0.439 329 D N 0.139 120.542 120.400 0.005 0.000 2.103 329 D HA -0.138 4.499 4.640 -0.004 0.000 0.199 329 D C 1.972 178.218 176.300 -0.089 0.000 0.978 329 D CA 0.971 55.065 54.000 0.157 0.000 0.829 329 D CB 0.113 41.101 40.800 0.313 0.000 0.981 329 D HN 0.237 nan 8.370 nan 0.000 0.464 330 L N 0.126 121.144 121.223 -0.341 0.000 2.083 330 L HA -0.053 4.284 4.340 -0.004 0.000 0.209 330 L C 1.966 178.571 176.870 -0.440 0.000 1.083 330 L CA 1.207 55.695 54.840 -0.586 0.000 0.752 330 L CB -0.452 40.794 42.059 -1.355 0.000 0.899 330 L HN 0.346 nan 8.230 nan 0.000 0.433 331 G N -0.925 107.676 108.800 -0.332 0.000 2.148 331 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.254 331 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.254 331 G C -0.068 174.839 174.900 0.012 0.000 0.981 331 G CA 0.247 45.287 45.100 -0.100 0.000 0.670 331 G HN 0.371 nan 8.290 nan 0.000 0.528 332 W N 0.637 121.962 121.300 0.043 0.000 2.126 332 W HA 0.632 5.289 4.660 -0.005 0.000 0.346 332 W C 0.116 176.657 176.519 0.036 0.000 1.279 332 W CA -2.325 55.042 57.345 0.037 0.000 1.259 332 W CB 0.158 29.642 29.460 0.040 0.000 1.133 332 W HN 0.092 nan 8.180 nan 0.000 0.592 333 D N 3.127 123.713 120.400 0.309 0.000 2.434 333 D HA 0.019 4.656 4.640 -0.004 0.000 0.252 333 D C -1.046 175.341 176.300 0.145 0.000 1.185 333 D CA -1.751 52.352 54.000 0.173 0.000 0.886 333 D CB 1.290 42.147 40.800 0.094 0.000 1.148 333 D HN 0.109 nan 8.370 nan 0.000 0.483 334 P HA -0.145 nan 4.420 nan 0.000 0.220 334 P C 1.233 178.549 177.300 0.026 0.000 1.148 334 P CA 0.883 64.053 63.100 0.117 0.000 0.803 334 P CB -0.046 31.743 31.700 0.148 0.000 0.782 335 S N 0.601 116.312 115.700 0.019 0.000 2.442 335 S HA -0.134 4.333 4.470 -0.004 0.000 0.236 335 S C 1.799 176.373 174.600 -0.042 0.000 1.007 335 S CA 1.087 59.280 58.200 -0.012 0.000 0.965 335 S CB -1.551 61.645 63.200 -0.007 0.000 0.773 335 S HN 0.389 nan 8.310 nan 0.000 0.504 336 I N -0.976 119.555 120.570 -0.064 0.000 3.904 336 I HA 0.438 4.606 4.170 -0.004 0.000 0.333 336 I C -0.649 175.363 176.117 -0.174 0.000 1.361 336 I CA -0.585 60.654 61.300 -0.103 0.000 1.116 336 I CB 0.371 38.313 38.000 -0.096 0.000 1.028 336 I HN -0.026 nan 8.210 nan 0.000 0.398 337 V N 2.447 122.251 119.914 -0.183 0.000 2.398 337 V HA 0.349 4.467 4.120 -0.004 0.000 0.286 337 V C -0.031 175.991 176.094 -0.120 0.000 1.026 337 V CA -0.653 61.507 62.300 -0.234 0.000 0.868 337 V CB 0.698 32.347 31.823 -0.290 0.000 0.982 337 V HN 0.505 nan 8.190 nan 0.000 0.443 338 N N 2.696 121.334 118.700 -0.103 0.000 2.688 338 N HA -0.150 4.587 4.740 -0.004 0.000 0.258 338 N C 0.777 176.254 175.510 -0.055 0.000 1.016 338 N CA 0.772 53.791 53.050 -0.052 0.000 0.747 338 N CB -0.849 37.615 38.487 -0.039 0.000 0.895 338 N HN 0.505 nan 8.380 nan 0.000 0.543 339 V N -0.200 119.682 119.914 -0.054 0.000 2.720 339 V HA -0.174 3.943 4.120 -0.004 0.000 0.256 339 V C 1.337 177.401 176.094 -0.051 0.000 1.082 339 V CA 1.641 63.907 62.300 -0.057 0.000 1.101 339 V CB -0.065 31.723 31.823 -0.057 0.000 0.693 339 V HN 0.506 nan 8.190 nan 0.000 0.479 340 N N 0.093 118.785 118.700 -0.013 0.000 2.273 340 N HA 0.347 5.084 4.740 -0.004 0.000 0.231 340 N C 0.516 176.099 175.510 0.121 0.000 1.134 340 N CA 0.887 53.943 53.050 0.011 0.000 0.856 340 N CB 0.945 39.436 38.487 0.008 0.000 1.068 340 N HN 0.491 nan 8.380 nan 0.000 0.510 341 G N -0.967 107.856 108.800 0.038 0.000 2.712 341 G HA2 0.123 4.080 3.960 -0.004 0.000 0.683 341 G HA3 0.123 4.080 3.960 -0.004 0.000 0.683 341 G C -0.225 174.688 174.900 0.021 0.000 1.320 341 G CA -0.581 44.524 45.100 0.009 0.000 0.847 341 G HN 0.469 nan 8.290 nan 0.000 0.553 342 G N -2.198 106.592 108.800 -0.016 0.000 3.176 342 G HA2 0.823 4.781 3.960 -0.004 0.000 0.272 342 G HA3 0.823 4.781 3.960 -0.004 0.000 0.272 342 G C 1.187 176.081 174.900 -0.010 0.000 1.349 342 G CA 1.037 46.134 45.100 -0.006 0.000 0.953 342 G HN 2.037 nan 8.290 nan 0.000 0.559 343 A N -0.718 122.085 122.820 -0.030 0.000 2.024 343 A HA 0.014 4.331 4.320 -0.004 0.000 0.220 343 A C 2.260 179.864 177.584 0.034 0.000 1.164 343 A CA 1.413 53.426 52.037 -0.040 0.000 0.643 343 A CB -0.609 18.265 19.000 -0.210 0.000 0.806 343 A HN 0.514 nan 8.150 nan 0.000 0.451 344 I N -0.721 119.876 120.570 0.045 0.000 2.335 344 I HA -0.289 3.878 4.170 -0.004 0.000 0.251 344 I C 2.745 178.889 176.117 0.045 0.000 1.129 344 I CA 1.201 62.549 61.300 0.079 0.000 1.402 344 I CB -0.215 37.832 38.000 0.079 0.000 1.069 344 I HN 0.393 nan 8.210 nan 0.000 0.424 345 A N 0.391 123.210 122.820 -0.002 0.000 1.924 345 A HA 0.132 4.449 4.320 -0.004 0.000 0.211 345 A C 2.158 179.755 177.584 0.021 0.000 1.198 345 A CA 0.464 52.458 52.037 -0.072 0.000 0.657 345 A CB -0.331 18.634 19.000 -0.058 0.000 0.852 345 A HN 0.290 nan 8.150 nan 0.000 0.454 346 I N -0.767 119.838 120.570 0.059 0.000 2.716 346 I HA 0.230 4.397 4.170 -0.004 0.000 0.259 346 I C 1.229 177.458 176.117 0.188 0.000 1.172 346 I CA 1.016 62.342 61.300 0.043 0.000 1.478 346 I CB -0.128 37.807 38.000 -0.108 0.000 1.104 346 I HN 0.474 nan 8.210 nan 0.000 0.439 347 G N 0.267 109.223 108.800 0.260 0.000 2.459 347 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.685 347 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.685 347 G C -1.067 173.879 174.900 0.078 0.000 1.303 347 G CA -0.839 44.339 45.100 0.131 0.000 0.907 347 G HN 0.235 nan 8.290 nan 0.000 0.632 348 H N 1.346 120.357 119.070 -0.098 0.000 2.429 348 H HA 0.499 5.052 4.556 -0.005 0.000 0.231 348 H C -2.407 172.870 175.328 -0.085 0.000 1.416 348 H CA -2.151 53.847 56.048 -0.082 0.000 1.443 348 H CB 1.202 30.904 29.762 -0.100 0.000 1.591 348 H HN 0.362 nan 8.280 nan 0.000 0.507 349 P HA 0.049 nan 4.420 nan 0.000 0.268 349 P C 1.831 179.097 177.300 -0.057 0.000 1.541 349 P CA -0.180 62.899 63.100 -0.035 0.000 1.093 349 P CB -0.334 31.365 31.700 -0.002 0.000 1.551 350 I N 1.211 121.650 120.570 -0.218 0.000 2.132 350 I HA -0.331 3.837 4.170 -0.004 0.000 0.238 350 I C 1.905 177.979 176.117 -0.071 0.000 1.012 350 I CA 2.498 63.653 61.300 -0.242 0.000 1.288 350 I CB -1.933 35.893 38.000 -0.290 0.000 0.997 350 I HN 0.227 nan 8.210 nan 0.000 0.402 351 G N -0.103 108.664 108.800 -0.055 0.000 2.448 351 G HA2 0.015 3.973 3.960 -0.004 0.000 0.219 351 G HA3 0.015 3.973 3.960 -0.004 0.000 0.219 351 G C 1.640 176.528 174.900 -0.020 0.000 1.127 351 G CA 0.883 45.964 45.100 -0.032 0.000 0.766 351 G HN 0.716 nan 8.290 nan 0.000 0.552 352 A N -0.214 122.599 122.820 -0.013 0.000 2.169 352 A HA 0.395 4.713 4.320 -0.004 0.000 0.210 352 A C 2.435 180.033 177.584 0.024 0.000 1.168 352 A CA 1.333 53.366 52.037 -0.007 0.000 0.813 352 A CB -0.231 18.759 19.000 -0.016 0.000 0.861 352 A HN 0.230 nan 8.150 nan 0.000 0.481 353 S N 0.149 115.888 115.700 0.066 0.000 2.365 353 S HA -0.160 4.307 4.470 -0.004 0.000 0.225 353 S C 2.093 176.728 174.600 0.057 0.000 1.039 353 S CA 1.716 59.974 58.200 0.097 0.000 1.033 353 S CB -0.556 62.782 63.200 0.230 0.000 0.887 353 S HN 0.764 nan 8.310 nan 0.000 0.447 354 G N 0.753 109.587 108.800 0.057 0.000 2.476 354 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.218 354 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.218 354 G C 1.526 176.444 174.900 0.030 0.000 1.164 354 G CA 1.173 46.299 45.100 0.043 0.000 0.768 354 G HN 0.643 nan 8.290 nan 0.000 0.560 355 A N -0.120 122.710 122.820 0.017 0.000 1.970 355 A HA 0.154 4.471 4.320 -0.004 0.000 0.216 355 A C 2.363 179.966 177.584 0.032 0.000 1.170 355 A CA 1.438 53.484 52.037 0.016 0.000 0.645 355 A CB -0.340 18.657 19.000 -0.005 0.000 0.816 355 A HN 0.244 nan 8.150 nan 0.000 0.447 356 R N 0.810 121.325 120.500 0.026 0.000 2.080 356 R HA -0.163 4.174 4.340 -0.004 0.000 0.236 356 R C 2.103 178.424 176.300 0.035 0.000 1.137 356 R CA 2.117 58.231 56.100 0.024 0.000 0.943 356 R CB -0.759 29.546 30.300 0.008 0.000 0.846 356 R HN 0.744 nan 8.270 nan 0.000 0.431 357 I N -1.468 119.119 120.570 0.030 0.000 2.567 357 I HA -0.177 3.990 4.170 -0.004 0.000 0.257 357 I C 2.213 178.364 176.117 0.056 0.000 1.184 357 I CA 1.225 62.547 61.300 0.037 0.000 1.451 357 I CB -0.300 37.713 38.000 0.021 0.000 1.089 357 I HN 0.112 nan 8.210 nan 0.000 0.441 358 L N 1.120 122.378 121.223 0.057 0.000 2.156 358 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 358 L C 2.316 179.243 176.870 0.094 0.000 1.095 358 L CA 1.214 56.090 54.840 0.060 0.000 0.770 358 L CB -0.558 41.528 42.059 0.044 0.000 0.914 358 L HN 0.414 nan 8.230 nan 0.000 0.439 359 N N -0.819 117.960 118.700 0.131 0.000 2.142 359 N HA -0.159 4.578 4.740 -0.004 0.000 0.186 359 N C 1.541 177.248 175.510 0.328 0.000 1.023 359 N CA 1.930 55.140 53.050 0.266 0.000 0.852 359 N CB 0.073 38.702 38.487 0.236 0.000 0.998 359 N HN 0.315 nan 8.380 nan 0.000 0.424 360 T N 2.965 117.645 114.554 0.209 0.000 2.684 360 T HA -0.128 4.219 4.350 -0.004 0.000 0.267 360 T C 1.979 176.787 174.700 0.180 0.000 1.036 360 T CA 0.604 62.834 62.100 0.217 0.000 1.148 360 T CB -0.368 68.600 68.868 0.166 0.000 0.863 360 T HN 0.199 nan 8.240 nan 0.000 0.436 361 L N 0.746 122.036 121.223 0.113 0.000 1.971 361 L HA -0.134 4.204 4.340 -0.004 0.000 0.215 361 L C 2.425 179.325 176.870 0.051 0.000 1.072 361 L CA 1.811 56.689 54.840 0.063 0.000 0.758 361 L CB -0.529 41.555 42.059 0.042 0.000 0.889 361 L HN 0.328 nan 8.230 nan 0.000 0.433 362 L N -1.103 120.136 121.223 0.026 0.000 2.012 362 L HA -0.288 4.050 4.340 -0.004 0.000 0.210 362 L C 2.563 179.331 176.870 -0.169 0.000 1.073 362 L CA 1.513 56.294 54.840 -0.099 0.000 0.748 362 L CB -0.725 41.194 42.059 -0.234 0.000 0.891 362 L HN 0.189 nan 8.230 nan 0.000 0.431 363 F N 0.162 120.131 119.950 0.032 0.000 2.259 363 F HA -0.171 4.354 4.527 -0.005 0.000 0.298 363 F C 2.637 178.445 175.800 0.014 0.000 1.088 363 F CA 1.388 59.405 58.000 0.029 0.000 1.358 363 F CB -0.251 38.778 39.000 0.047 0.000 1.040 363 F HN 0.075 nan 8.300 nan 0.000 0.505 364 E N 0.223 120.513 120.200 0.150 0.000 2.112 364 E HA -0.135 4.213 4.350 -0.004 0.000 0.190 364 E C 2.102 178.717 176.600 0.024 0.000 0.979 364 E CA 1.221 57.663 56.400 0.070 0.000 0.814 364 E CB -0.266 29.463 29.700 0.049 0.000 0.762 364 E HN 0.330 nan 8.360 nan 0.000 0.460 365 M N 0.240 119.844 119.600 0.006 0.000 2.086 365 M HA -0.152 4.326 4.480 -0.004 0.000 0.261 365 M C 2.390 178.678 176.300 -0.021 0.000 1.067 365 M CA 1.772 57.062 55.300 -0.016 0.000 1.116 365 M CB -0.281 32.304 32.600 -0.025 0.000 1.348 365 M HN 0.010 nan 8.290 nan 0.000 0.407 366 K N 1.043 121.424 120.400 -0.032 0.000 2.009 366 K HA -0.233 4.084 4.320 -0.004 0.000 0.210 366 K C 2.103 178.706 176.600 0.005 0.000 1.049 366 K CA 2.015 58.286 56.287 -0.026 0.000 0.929 366 K CB -0.196 32.273 32.500 -0.051 0.000 0.714 366 K HN 0.357 nan 8.250 nan 0.000 0.440 367 R N 1.017 121.534 120.500 0.028 0.000 2.105 367 R HA -0.172 4.166 4.340 -0.004 0.000 0.239 367 R C 2.042 178.343 176.300 0.001 0.000 1.135 367 R CA 2.013 58.126 56.100 0.021 0.000 0.967 367 R CB -0.487 29.831 30.300 0.030 0.000 0.861 367 R HN 0.292 nan 8.270 nan 0.000 0.442 368 R N -0.372 120.123 120.500 -0.008 0.000 2.334 368 R HA 0.257 4.594 4.340 -0.004 0.000 0.216 368 R C 0.671 176.959 176.300 -0.020 0.000 0.905 368 R CA 0.415 56.504 56.100 -0.017 0.000 1.064 368 R CB 0.251 30.537 30.300 -0.024 0.000 1.046 368 R HN 0.335 nan 8.270 nan 0.000 0.508 369 G N 0.726 109.515 108.800 -0.018 0.000 2.198 369 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.257 369 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.257 369 G C 0.183 175.065 174.900 -0.030 0.000 1.042 369 G CA 0.087 45.174 45.100 -0.021 0.000 0.791 369 G HN 0.682 nan 8.290 nan 0.000 0.502 370 A N -0.540 122.260 122.820 -0.033 0.000 2.450 370 A HA 0.688 5.005 4.320 -0.004 0.000 0.255 370 A C 1.350 178.906 177.584 -0.047 0.000 1.096 370 A CA 0.627 52.638 52.037 -0.044 0.000 0.778 370 A CB 0.291 19.265 19.000 -0.043 0.000 1.031 370 A HN 0.565 nan 8.150 nan 0.000 0.494 371 R N 1.404 121.863 120.500 -0.068 0.000 2.090 371 R HA 0.060 4.398 4.340 -0.004 0.000 0.219 371 R C -0.126 176.126 176.300 -0.080 0.000 1.100 371 R CA 0.848 56.907 56.100 -0.068 0.000 0.991 371 R CB 0.002 30.245 30.300 -0.094 0.000 0.893 371 R HN 0.629 nan 8.270 nan 0.000 0.443 372 K N 0.718 121.022 120.400 -0.160 0.000 2.323 372 K HA 0.462 4.779 4.320 -0.004 0.000 0.259 372 K C -0.598 175.955 176.600 -0.079 0.000 0.947 372 K CA -0.500 55.652 56.287 -0.226 0.000 0.819 372 K CB 2.312 34.351 32.500 -0.769 0.000 1.109 372 K HN 0.108 nan 8.250 nan 0.000 0.429 373 G N 1.964 110.819 108.800 0.091 0.000 2.642 373 G HA2 0.745 4.702 3.960 -0.004 0.000 0.293 373 G HA3 0.745 4.702 3.960 -0.004 0.000 0.293 373 G C -1.874 173.146 174.900 0.199 0.000 1.341 373 G CA -0.654 44.502 45.100 0.094 0.000 0.916 373 G HN 0.486 nan 8.290 nan 0.000 0.474 374 L N 0.058 121.349 121.223 0.114 0.000 2.445 374 L HA 0.850 5.188 4.340 -0.004 0.000 0.262 374 L C -0.610 176.296 176.870 0.060 0.000 0.974 374 L CA -0.888 54.033 54.840 0.134 0.000 0.822 374 L CB 2.177 44.354 42.059 0.196 0.000 1.339 374 L HN 0.855 nan 8.230 nan 0.000 0.409 375 A N 2.242 125.116 122.820 0.090 0.000 2.356 375 A HA 0.786 5.103 4.320 -0.004 0.000 0.310 375 A C -0.824 176.827 177.584 0.112 0.000 1.075 375 A CA -0.415 51.665 52.037 0.072 0.000 0.746 375 A CB 1.874 20.915 19.000 0.067 0.000 1.221 375 A HN 0.599 nan 8.150 nan 0.000 0.443 376 T N 1.837 116.459 114.554 0.113 0.000 2.956 376 T HA 0.645 4.992 4.350 -0.004 0.000 0.312 376 T C -1.697 173.071 174.700 0.114 0.000 1.151 376 T CA -0.275 61.910 62.100 0.142 0.000 1.024 376 T CB 0.454 69.450 68.868 0.213 0.000 1.140 376 T HN 0.564 nan 8.240 nan 0.000 0.473 377 L N 3.640 124.928 121.223 0.108 0.000 2.409 377 L HA 0.650 4.987 4.340 -0.004 0.000 0.262 377 L C 0.376 177.304 176.870 0.098 0.000 0.992 377 L CA -0.901 53.993 54.840 0.089 0.000 0.817 377 L CB 1.609 43.718 42.059 0.084 0.000 1.350 377 L HN 0.930 nan 8.230 nan 0.000 0.411 378 C N 1.209 120.563 119.300 0.091 0.000 2.605 378 C HA 0.800 5.257 4.460 -0.004 0.000 0.404 378 C C 0.084 175.142 174.990 0.113 0.000 1.284 378 C CA -0.800 58.276 59.018 0.097 0.000 2.199 378 C CB -0.644 27.152 27.740 0.094 0.000 2.647 378 C HN 0.637 nan 8.230 nan 0.000 0.604 379 I N 2.634 123.269 120.570 0.110 0.000 2.534 379 I HA 0.466 4.633 4.170 -0.004 0.000 0.288 379 I C 0.980 177.163 176.117 0.110 0.000 1.077 379 I CA -0.336 61.029 61.300 0.108 0.000 1.051 379 I CB 1.509 39.570 38.000 0.102 0.000 1.234 379 I HN 1.057 nan 8.210 nan 0.000 0.425 380 G N 3.021 111.881 108.800 0.100 0.000 2.368 380 G HA2 0.323 4.280 3.960 -0.004 0.000 0.233 380 G HA3 0.323 4.280 3.960 -0.004 0.000 0.233 380 G C 1.002 175.979 174.900 0.129 0.000 1.267 380 G CA 0.717 45.876 45.100 0.098 0.000 0.873 380 G HN 1.304 nan 8.290 nan 0.000 0.539 381 G N 0.157 109.068 108.800 0.186 0.000 2.175 381 G HA2 0.265 4.223 3.960 -0.004 0.000 0.244 381 G HA3 0.265 4.223 3.960 -0.004 0.000 0.244 381 G C 1.184 176.222 174.900 0.231 0.000 0.982 381 G CA 0.814 46.099 45.100 0.308 0.000 0.641 381 G HN 2.813 nan 8.290 nan 0.000 0.527 382 G N -0.885 108.014 108.800 0.164 0.000 2.756 382 G HA2 0.168 4.126 3.960 -0.004 0.000 0.272 382 G HA3 0.168 4.126 3.960 -0.004 0.000 0.272 382 G C -0.191 174.764 174.900 0.091 0.000 1.128 382 G CA 0.819 45.987 45.100 0.114 0.000 1.145 382 G HN 1.363 nan 8.290 nan 0.000 0.545 383 M N -0.805 118.851 119.600 0.093 0.000 2.682 383 M HA 0.654 5.131 4.480 -0.004 0.000 0.272 383 M C 0.220 176.573 176.300 0.088 0.000 1.232 383 M CA -0.291 55.060 55.300 0.085 0.000 0.849 383 M CB 2.326 34.983 32.600 0.094 0.000 1.695 383 M HN 0.773 nan 8.290 nan 0.000 0.481 384 G N 0.288 109.140 108.800 0.086 0.000 2.533 384 G HA2 0.773 4.731 3.960 -0.004 0.000 0.304 384 G HA3 0.773 4.731 3.960 -0.004 0.000 0.304 384 G C -2.154 172.815 174.900 0.115 0.000 1.263 384 G CA -0.718 44.438 45.100 0.093 0.000 0.964 384 G HN 0.599 nan 8.290 nan 0.000 0.479 385 V N -0.356 119.638 119.914 0.133 0.000 2.925 385 V HA 0.939 5.056 4.120 -0.004 0.000 0.311 385 V C -0.640 175.556 176.094 0.170 0.000 1.104 385 V CA -0.001 62.406 62.300 0.179 0.000 0.954 385 V CB 1.696 33.638 31.823 0.198 0.000 1.022 385 V HN 1.822 nan 8.190 nan 0.000 0.427 386 A N 6.574 129.512 122.820 0.197 0.000 2.606 386 A HA 0.951 5.268 4.320 -0.004 0.000 0.293 386 A C -1.128 176.579 177.584 0.204 0.000 1.082 386 A CA -0.390 51.752 52.037 0.176 0.000 0.685 386 A CB 2.089 21.181 19.000 0.155 0.000 1.284 386 A HN 1.706 nan 8.150 nan 0.000 0.408 387 M N 1.071 120.774 119.600 0.172 0.000 2.421 387 M HA 0.599 5.076 4.480 -0.004 0.000 0.287 387 M C -1.940 174.436 176.300 0.127 0.000 1.183 387 M CA -0.288 55.115 55.300 0.173 0.000 0.916 387 M CB 1.743 34.443 32.600 0.166 0.000 1.701 387 M HN 0.708 nan 8.290 nan 0.000 0.470 388 C N 4.586 123.928 119.300 0.070 0.000 2.358 388 C HA 0.779 5.236 4.460 -0.004 0.000 0.342 388 C C -0.403 174.637 174.990 0.084 0.000 1.234 388 C CA -0.694 58.361 59.018 0.063 0.000 1.969 388 C CB 0.650 28.213 27.740 -0.295 0.000 2.346 388 C HN 0.651 nan 8.230 nan 0.000 0.525 389 I N 2.419 123.127 120.570 0.231 0.000 2.545 389 I HA 0.485 4.652 4.170 -0.004 0.000 0.292 389 I C -0.193 176.121 176.117 0.327 0.000 1.040 389 I CA -0.377 61.042 61.300 0.197 0.000 1.068 389 I CB 1.637 39.709 38.000 0.120 0.000 1.251 389 I HN 0.748 nan 8.210 nan 0.000 0.424 390 E N 3.529 123.885 120.200 0.260 0.000 2.210 390 E HA 0.457 4.804 4.350 -0.004 0.000 0.266 390 E C -0.507 176.161 176.600 0.112 0.000 0.883 390 E CA -0.451 56.097 56.400 0.245 0.000 0.761 390 E CB 1.661 31.581 29.700 0.367 0.000 1.156 390 E HN 0.679 nan 8.360 nan 0.000 0.412 391 S N 4.224 119.960 115.700 0.059 0.000 2.579 391 S HA 0.226 4.693 4.470 -0.004 0.000 0.275 391 S C 0.394 175.010 174.600 0.027 0.000 1.345 391 S CA -0.777 57.437 58.200 0.023 0.000 1.031 391 S CB 0.618 63.817 63.200 -0.001 0.000 0.892 391 S HN 0.429 nan 8.310 nan 0.000 0.529 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.849 54.840 0.014 0.000 0.813 392 L CB 0.000 42.064 42.059 0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502