REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wl4_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGAPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLXIGGGM 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 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 I N 3.685 124.264 120.570 0.016 0.000 2.354 5 I HA 0.547 4.736 4.170 0.032 0.000 0.292 5 I C -0.206 175.915 176.117 0.007 0.000 0.989 5 I CA -0.773 60.532 61.300 0.009 0.000 1.188 5 I CB 1.532 39.535 38.000 0.005 0.000 1.342 5 I HN 0.319 nan 8.210 nan 0.000 0.457 6 V N 4.574 124.489 119.914 0.002 0.000 2.881 6 V HA 0.643 4.782 4.120 0.032 0.000 0.316 6 V C -0.129 175.957 176.094 -0.013 0.000 1.070 6 V CA -0.838 61.460 62.300 -0.002 0.000 0.976 6 V CB 1.882 33.704 31.823 -0.001 0.000 1.038 6 V HN 0.469 nan 8.190 nan 0.000 0.446 7 I N 3.295 123.853 120.570 -0.021 0.000 2.281 7 I HA 0.418 4.607 4.170 0.032 0.000 0.293 7 I C 1.522 177.616 176.117 -0.037 0.000 1.085 7 I CA 0.131 61.411 61.300 -0.033 0.000 1.257 7 I CB 1.254 39.227 38.000 -0.045 0.000 1.430 7 I HN 0.911 nan 8.210 nan 0.000 0.489 8 A N 4.833 127.638 122.820 -0.025 0.000 1.898 8 A HA -0.030 4.309 4.320 0.032 0.000 0.216 8 A C 1.052 178.622 177.584 -0.023 0.000 1.181 8 A CA 1.569 53.594 52.037 -0.019 0.000 0.620 8 A CB -0.150 18.846 19.000 -0.007 0.000 0.819 8 A HN 0.703 nan 8.150 nan 0.000 0.442 9 S N -3.787 111.902 115.700 -0.018 0.000 2.615 9 S HA 0.764 5.253 4.470 0.032 0.000 0.269 9 S C -0.730 173.882 174.600 0.020 0.000 1.161 9 S CA -0.170 58.032 58.200 0.004 0.000 0.817 9 S CB 1.223 64.450 63.200 0.044 0.000 1.131 9 S HN 1.690 nan 8.310 nan 0.000 0.467 10 A N 0.040 122.921 122.820 0.102 0.000 2.606 10 A HA 1.042 5.381 4.320 0.032 0.000 0.293 10 A C -0.738 177.035 177.584 0.315 0.000 1.082 10 A CA -0.477 51.663 52.037 0.173 0.000 0.685 10 A CB 1.061 20.142 19.000 0.134 0.000 1.284 10 A HN 2.364 nan 8.150 nan 0.000 0.408 11 A N 0.594 123.534 122.820 0.199 0.000 2.604 11 A HA 0.898 5.237 4.320 0.032 0.000 0.295 11 A C -0.740 176.886 177.584 0.070 0.000 1.067 11 A CA -0.308 51.806 52.037 0.128 0.000 0.683 11 A CB 1.291 20.337 19.000 0.075 0.000 1.281 11 A HN 1.833 nan 8.150 nan 0.000 0.407 12 R N -0.368 120.149 120.500 0.028 0.000 2.740 12 R HA 0.783 5.142 4.340 0.032 0.000 0.273 12 R C -0.225 176.070 176.300 -0.009 0.000 0.998 12 R CA -0.089 56.011 56.100 0.001 0.000 0.900 12 R CB 1.183 31.483 30.300 -0.000 0.000 1.223 12 R HN 0.889 nan 8.270 nan 0.000 0.466 13 T N -0.583 113.953 114.554 -0.031 0.000 2.813 13 T HA 0.476 4.845 4.350 0.032 0.000 0.297 13 T C 0.851 175.575 174.700 0.040 0.000 1.036 13 T CA -0.313 61.786 62.100 -0.003 0.000 1.044 13 T CB 0.869 69.650 68.868 -0.144 0.000 0.993 13 T HN 0.773 nan 8.240 nan 0.000 0.535 14 A N 1.285 124.179 122.820 0.123 0.000 2.507 14 A HA 0.468 4.807 4.320 0.032 0.000 0.235 14 A C 0.328 178.011 177.584 0.166 0.000 1.070 14 A CA -0.636 51.462 52.037 0.102 0.000 0.768 14 A CB -0.162 18.912 19.000 0.123 0.000 1.011 14 A HN 0.855 nan 8.150 nan 0.000 0.502 15 V N 1.887 121.836 119.914 0.058 0.000 2.406 15 V HA 0.493 4.632 4.120 0.032 0.000 0.272 15 V C 1.111 177.227 176.094 0.035 0.000 1.043 15 V CA 0.173 62.514 62.300 0.067 0.000 0.915 15 V CB 0.983 32.795 31.823 -0.019 0.000 0.988 15 V HN 1.117 nan 8.190 nan 0.000 0.466 16 G N 3.406 112.249 108.800 0.070 0.000 2.420 16 G HA2 0.421 4.400 3.960 0.032 0.000 0.284 16 G HA3 0.421 4.400 3.960 0.032 0.000 0.284 16 G C 0.057 174.914 174.900 -0.072 0.000 1.177 16 G CA -0.288 44.718 45.100 -0.157 0.000 0.841 16 G HN 0.659 nan 8.290 nan 0.000 0.527 17 S N 0.178 115.837 115.700 -0.067 0.000 2.585 17 S HA 0.177 4.666 4.470 0.032 0.000 0.273 17 S C 0.005 174.634 174.600 0.049 0.000 1.339 17 S CA -0.379 57.825 58.200 0.007 0.000 1.028 17 S CB 0.657 63.921 63.200 0.107 0.000 0.906 17 S HN 0.427 nan 8.310 nan 0.000 0.528 18 F N 3.658 123.552 119.950 -0.093 0.000 2.593 18 F HA -0.009 4.536 4.527 0.030 0.000 0.393 18 F C 1.115 176.904 175.800 -0.018 0.000 1.037 18 F CA -0.084 57.885 58.000 -0.051 0.000 1.195 18 F CB -0.636 38.339 39.000 -0.042 0.000 1.034 18 F HN 0.639 nan 8.300 nan 0.000 0.552 19 N N 2.705 121.151 118.700 -0.423 0.000 2.708 19 N HA -0.206 4.553 4.740 0.032 0.000 0.249 19 N C 0.410 175.827 175.510 -0.155 0.000 1.097 19 N CA 0.920 53.762 53.050 -0.346 0.000 0.710 19 N CB -1.352 36.865 38.487 -0.450 0.000 1.032 19 N HN 0.810 nan 8.380 nan 0.000 0.551 20 G N -0.207 108.527 108.800 -0.109 0.000 3.365 20 G HA2 0.571 4.550 3.960 0.032 0.000 0.185 20 G HA3 0.571 4.550 3.960 0.032 0.000 0.185 20 G C 1.130 175.944 174.900 -0.142 0.000 1.565 20 G CA 0.495 45.533 45.100 -0.103 0.000 0.984 20 G HN 0.280 nan 8.290 nan 0.000 0.604 21 A N -0.604 122.059 122.820 -0.262 0.000 1.940 21 A HA 0.118 4.457 4.320 0.032 0.000 0.219 21 A C 1.558 178.995 177.584 -0.246 0.000 1.176 21 A CA 1.405 53.227 52.037 -0.359 0.000 0.631 21 A CB -0.469 18.145 19.000 -0.644 0.000 0.814 21 A HN 0.342 nan 8.150 nan 0.000 0.446 22 F N -0.772 119.155 119.950 -0.039 0.000 2.684 22 F HA 0.488 5.038 4.527 0.037 0.000 0.298 22 F C 1.983 177.740 175.800 -0.071 0.000 1.120 22 F CA -0.777 57.183 58.000 -0.067 0.000 1.332 22 F CB -0.894 38.019 39.000 -0.146 0.000 0.986 22 F HN 0.214 nan 8.300 nan 0.000 0.524 23 A N 0.564 123.413 122.820 0.047 0.000 1.948 23 A HA -0.210 4.129 4.320 0.032 0.000 0.220 23 A C 1.801 179.381 177.584 -0.007 0.000 1.177 23 A CA 1.883 53.904 52.037 -0.027 0.000 0.636 23 A CB -0.404 18.553 19.000 -0.072 0.000 0.815 23 A HN 0.384 nan 8.150 nan 0.000 0.449 24 N N -0.491 118.228 118.700 0.031 0.000 2.282 24 N HA 0.077 4.836 4.740 0.032 0.000 0.240 24 N C -0.870 174.663 175.510 0.038 0.000 1.182 24 N CA 0.154 53.220 53.050 0.026 0.000 0.874 24 N CB 0.809 39.311 38.487 0.025 0.000 1.126 24 N HN 0.217 nan 8.380 nan 0.000 0.516 25 T N 2.526 117.105 114.554 0.042 0.000 2.756 25 T HA 0.346 4.715 4.350 0.032 0.000 0.290 25 T C -2.557 172.090 174.700 -0.088 0.000 0.985 25 T CA -1.390 60.708 62.100 -0.004 0.000 0.955 25 T CB 2.193 71.058 68.868 -0.006 0.000 0.930 25 T HN -0.062 nan 8.240 nan 0.000 0.451 26 P HA 0.198 nan 4.420 nan 0.000 0.269 26 P C 0.636 177.816 177.300 -0.200 0.000 1.209 26 P CA -0.234 62.801 63.100 -0.108 0.000 0.776 26 P CB 0.520 32.156 31.700 -0.107 0.000 0.876 27 A N 3.561 126.317 122.820 -0.107 0.000 1.917 27 A HA -0.262 4.077 4.320 0.032 0.000 0.219 27 A C 1.951 179.452 177.584 -0.139 0.000 1.182 27 A CA 1.986 53.945 52.037 -0.131 0.000 0.633 27 A CB -1.830 17.138 19.000 -0.052 0.000 0.819 27 A HN 0.808 nan 8.150 nan 0.000 0.448 28 H N -0.674 118.351 119.070 -0.075 0.000 2.489 28 H HA -0.041 4.532 4.556 0.029 0.000 0.293 28 H C 1.461 176.764 175.328 -0.042 0.000 1.066 28 H CA 1.433 57.448 56.048 -0.056 0.000 1.305 28 H CB -0.366 29.378 29.762 -0.030 0.000 1.386 28 H HN 0.665 nan 8.280 nan 0.000 0.551 29 E N 0.940 120.813 120.200 -0.546 0.000 2.072 29 E HA -0.035 4.334 4.350 0.032 0.000 0.190 29 E C 2.613 179.154 176.600 -0.098 0.000 0.982 29 E CA 0.778 57.026 56.400 -0.254 0.000 0.803 29 E CB 0.142 29.741 29.700 -0.169 0.000 0.755 29 E HN 0.427 nan 8.360 nan 0.000 0.453 30 L N 0.428 121.417 121.223 -0.390 0.000 2.046 30 L HA -0.098 4.261 4.340 0.032 0.000 0.208 30 L C 2.604 179.338 176.870 -0.226 0.000 1.077 30 L CA 1.227 55.735 54.840 -0.553 0.000 0.747 30 L CB -0.721 40.905 42.059 -0.721 0.000 0.896 30 L HN 0.232 nan 8.230 nan 0.000 0.432 31 G N -0.333 108.375 108.800 -0.153 0.000 2.418 31 G HA2 -0.229 3.750 3.960 0.032 0.000 0.217 31 G HA3 -0.229 3.750 3.960 0.032 0.000 0.217 31 G C 1.795 176.681 174.900 -0.023 0.000 1.158 31 G CA 0.795 45.849 45.100 -0.076 0.000 0.771 31 G HN 0.454 nan 8.290 nan 0.000 0.545 32 A N 0.282 123.108 122.820 0.010 0.000 1.908 32 A HA -0.042 4.297 4.320 0.032 0.000 0.218 32 A C 2.514 180.124 177.584 0.042 0.000 1.181 32 A CA 2.475 54.535 52.037 0.039 0.000 0.627 32 A CB -1.000 18.039 19.000 0.064 0.000 0.818 32 A HN 0.291 nan 8.150 nan 0.000 0.445 33 T N -0.495 114.105 114.554 0.077 0.000 2.788 33 T HA -0.107 4.262 4.350 0.032 0.000 0.268 33 T C 1.824 176.555 174.700 0.052 0.000 1.044 33 T CA 1.622 63.779 62.100 0.095 0.000 1.139 33 T CB -0.307 68.711 68.868 0.249 0.000 0.867 33 T HN 0.167 nan 8.240 nan 0.000 0.454 34 V N 1.060 120.987 119.914 0.022 0.000 2.548 34 V HA -0.036 4.103 4.120 0.032 0.000 0.249 34 V C 2.301 178.401 176.094 0.009 0.000 1.055 34 V CA 1.039 63.344 62.300 0.009 0.000 1.065 34 V CB -0.525 31.287 31.823 -0.019 0.000 0.681 34 V HN 0.490 nan 8.190 nan 0.000 0.462 35 I N 0.020 120.592 120.570 0.003 0.000 2.179 35 I HA -0.233 3.956 4.170 0.032 0.000 0.242 35 I C 2.566 178.689 176.117 0.011 0.000 1.088 35 I CA 1.663 62.964 61.300 0.001 0.000 1.357 35 I CB -0.429 37.570 38.000 -0.002 0.000 1.051 35 I HN 0.247 nan 8.210 nan 0.000 0.409 36 S N 0.649 116.359 115.700 0.016 0.000 2.382 36 S HA -0.139 4.350 4.470 0.032 0.000 0.228 36 S C 2.240 176.852 174.600 0.020 0.000 1.027 36 S CA 1.259 59.468 58.200 0.016 0.000 0.991 36 S CB -0.324 62.886 63.200 0.015 0.000 0.823 36 S HN 0.543 nan 8.310 nan 0.000 0.469 37 A N 1.525 124.360 122.820 0.026 0.000 1.877 37 A HA -0.076 4.263 4.320 0.032 0.000 0.216 37 A C 2.440 180.050 177.584 0.042 0.000 1.186 37 A CA 1.795 53.852 52.037 0.033 0.000 0.620 37 A CB -1.051 17.971 19.000 0.037 0.000 0.822 37 A HN 0.538 nan 8.150 nan 0.000 0.443 38 V N -2.739 117.199 119.914 0.039 0.000 2.515 38 V HA -0.133 4.006 4.120 0.032 0.000 0.250 38 V C 2.171 178.284 176.094 0.032 0.000 1.058 38 V CA 1.518 63.844 62.300 0.043 0.000 1.064 38 V CB -0.961 30.881 31.823 0.032 0.000 0.675 38 V HN 0.245 nan 8.190 nan 0.000 0.461 39 L N 0.768 122.005 121.223 0.023 0.000 1.994 39 L HA -0.069 4.290 4.340 0.032 0.000 0.208 39 L C 2.799 179.682 176.870 0.022 0.000 1.071 39 L CA 2.308 57.159 54.840 0.018 0.000 0.745 39 L CB -1.492 40.576 42.059 0.014 0.000 0.892 39 L HN 0.530 nan 8.230 nan 0.000 0.431 40 E N 0.144 120.358 120.200 0.024 0.000 2.077 40 E HA -0.224 4.145 4.350 0.032 0.000 0.193 40 E C 2.296 178.915 176.600 0.032 0.000 0.989 40 E CA 1.141 57.555 56.400 0.024 0.000 0.800 40 E CB 0.053 29.766 29.700 0.022 0.000 0.746 40 E HN 0.410 nan 8.360 nan 0.000 0.452 41 R N -0.236 120.291 120.500 0.045 0.000 2.148 41 R HA -0.022 4.337 4.340 0.032 0.000 0.227 41 R C 2.188 178.518 176.300 0.050 0.000 1.103 41 R CA 1.122 57.258 56.100 0.061 0.000 0.983 41 R CB -0.126 30.232 30.300 0.097 0.000 0.874 41 R HN 0.124 nan 8.270 nan 0.000 0.451 42 A N -0.219 122.623 122.820 0.037 0.000 2.195 42 A HA 0.245 4.584 4.320 0.032 0.000 0.210 42 A C 1.365 178.961 177.584 0.020 0.000 1.165 42 A CA 0.601 52.654 52.037 0.026 0.000 0.806 42 A CB 0.125 19.136 19.000 0.019 0.000 0.847 42 A HN 0.383 nan 8.150 nan 0.000 0.482 43 G N -0.905 107.907 108.800 0.021 0.000 2.176 43 G HA2 -0.169 3.810 3.960 0.032 0.000 0.252 43 G HA3 -0.169 3.810 3.960 0.032 0.000 0.252 43 G C 0.027 174.935 174.900 0.013 0.000 1.024 43 G CA 0.315 45.425 45.100 0.017 0.000 0.755 43 G HN 0.807 nan 8.290 nan 0.000 0.507 44 V N 0.390 120.312 119.914 0.013 0.000 2.483 44 V HA 0.793 4.932 4.120 0.032 0.000 0.295 44 V C 0.846 176.946 176.094 0.010 0.000 1.035 44 V CA -0.326 61.980 62.300 0.011 0.000 0.896 44 V CB 1.629 33.458 31.823 0.009 0.000 0.986 44 V HN 1.036 nan 8.190 nan 0.000 0.447 45 A N 3.502 126.327 122.820 0.009 0.000 2.340 45 A HA 0.682 5.021 4.320 0.032 0.000 0.268 45 A C 1.412 179.001 177.584 0.008 0.000 1.100 45 A CA 0.274 52.316 52.037 0.008 0.000 0.803 45 A CB 0.781 19.786 19.000 0.007 0.000 1.043 45 A HN 1.292 nan 8.150 nan 0.000 0.488 46 A N 1.813 124.638 122.820 0.008 0.000 1.972 46 A HA 0.082 4.421 4.320 0.032 0.000 0.219 46 A C 2.063 179.651 177.584 0.007 0.000 1.169 46 A CA 2.039 54.081 52.037 0.007 0.000 0.635 46 A CB -1.003 18.002 19.000 0.008 0.000 0.810 46 A HN 1.430 nan 8.150 nan 0.000 0.446 47 G N -0.461 108.343 108.800 0.007 0.000 2.509 47 G HA2 -0.113 3.866 3.960 0.032 0.000 0.218 47 G HA3 -0.113 3.866 3.960 0.032 0.000 0.218 47 G C 1.178 176.082 174.900 0.008 0.000 1.124 47 G CA 0.796 45.901 45.100 0.008 0.000 0.776 47 G HN 0.715 nan 8.290 nan 0.000 0.547 48 E N -0.261 119.943 120.200 0.008 0.000 2.478 48 E HA 0.109 4.478 4.350 0.032 0.000 0.194 48 E C 0.212 176.817 176.600 0.009 0.000 1.045 48 E CA -0.372 56.033 56.400 0.008 0.000 0.868 48 E CB 0.602 30.307 29.700 0.007 0.000 0.885 48 E HN 0.191 nan 8.360 nan 0.000 0.505 49 V N 2.330 122.249 119.914 0.008 0.000 2.555 49 V HA -0.030 4.109 4.120 0.032 0.000 0.286 49 V C 0.735 176.837 176.094 0.013 0.000 1.044 49 V CA 0.338 62.643 62.300 0.008 0.000 1.026 49 V CB 1.115 32.940 31.823 0.004 0.000 0.981 49 V HN 0.195 nan 8.190 nan 0.000 0.480 50 N N 2.794 121.504 118.700 0.017 0.000 2.368 50 N HA 0.120 4.879 4.740 0.032 0.000 0.178 50 N C 0.306 175.840 175.510 0.040 0.000 1.021 50 N CA 0.199 53.265 53.050 0.027 0.000 0.875 50 N CB 0.576 39.080 38.487 0.028 0.000 1.020 50 N HN 0.800 nan 8.380 nan 0.000 0.433 51 E N -0.061 120.161 120.200 0.037 0.000 2.372 51 E HA 0.381 4.750 4.350 0.032 0.000 0.279 51 E C -1.919 174.677 176.600 -0.006 0.000 0.946 51 E CA -0.560 55.871 56.400 0.052 0.000 0.769 51 E CB 2.087 31.861 29.700 0.122 0.000 1.230 51 E HN -0.268 nan 8.360 nan 0.000 0.442 52 V N 4.715 124.604 119.914 -0.041 0.000 2.448 52 V HA 0.493 4.632 4.120 0.032 0.000 0.295 52 V C -0.364 175.553 176.094 -0.295 0.000 1.025 52 V CA -0.519 61.708 62.300 -0.122 0.000 0.859 52 V CB 1.366 33.141 31.823 -0.080 0.000 0.988 52 V HN 0.545 nan 8.190 nan 0.000 0.431 53 I N 6.362 126.689 120.570 -0.406 0.000 2.411 53 I HA 0.491 4.680 4.170 0.032 0.000 0.284 53 I C -0.904 174.916 176.117 -0.495 0.000 1.012 53 I CA -0.301 60.544 61.300 -0.759 0.000 1.119 53 I CB 1.552 39.032 38.000 -0.867 0.000 1.261 53 I HN 0.326 nan 8.210 nan 0.000 0.448 54 L N 5.686 126.652 121.223 -0.429 0.000 2.372 54 L HA 0.545 4.904 4.340 0.032 0.000 0.274 54 L C 0.633 177.384 176.870 -0.198 0.000 0.988 54 L CA -0.665 54.026 54.840 -0.248 0.000 0.833 54 L CB 1.935 43.898 42.059 -0.160 0.000 1.236 54 L HN 0.660 nan 8.230 nan 0.000 0.410 55 G N 2.227 110.930 108.800 -0.162 0.000 2.380 55 G HA2 0.319 4.298 3.960 0.032 0.000 0.242 55 G HA3 0.319 4.298 3.960 0.032 0.000 0.242 55 G C -0.640 174.217 174.900 -0.071 0.000 1.298 55 G CA 0.121 45.160 45.100 -0.102 0.000 0.878 55 G HN 0.654 nan 8.290 nan 0.000 0.542 56 Q N 1.550 121.323 119.800 -0.044 0.000 2.443 56 Q HA 0.212 4.571 4.340 0.032 0.000 0.241 56 Q C -0.395 175.596 176.000 -0.014 0.000 0.880 56 Q CA -0.706 55.079 55.803 -0.030 0.000 0.974 56 Q CB 1.662 30.384 28.738 -0.027 0.000 1.482 56 Q HN 0.307 nan 8.270 nan 0.000 0.448 57 V N 3.998 123.904 119.914 -0.014 0.000 2.725 57 V HA 0.075 4.213 4.120 0.032 0.000 0.247 57 V C 0.687 176.777 176.094 -0.006 0.000 1.058 57 V CA 0.821 63.115 62.300 -0.009 0.000 1.080 57 V CB 0.203 32.018 31.823 -0.014 0.000 0.713 57 V HN 0.667 nan 8.190 nan 0.000 0.465 58 L N 2.238 123.459 121.223 -0.004 0.000 2.679 58 L HA 0.332 4.691 4.340 0.032 0.000 0.238 58 L C -1.923 174.953 176.870 0.010 0.000 1.330 58 L CA -0.698 54.143 54.840 0.002 0.000 0.935 58 L CB 1.184 43.247 42.059 0.006 0.000 1.243 58 L HN 0.159 nan 8.230 nan 0.000 0.484 59 P HA 0.102 nan 4.420 nan 0.000 0.262 59 P C 0.611 177.924 177.300 0.022 0.000 1.304 59 P CA 0.003 63.114 63.100 0.017 0.000 0.859 59 P CB 0.467 32.176 31.700 0.015 0.000 1.310 60 A N 0.789 123.622 122.820 0.021 0.000 2.566 60 A HA 0.387 4.726 4.320 0.032 0.000 0.245 60 A C 1.615 179.219 177.584 0.032 0.000 1.056 60 A CA 0.937 52.989 52.037 0.024 0.000 0.757 60 A CB -1.177 17.837 19.000 0.024 0.000 0.979 60 A HN 0.393 nan 8.150 nan 0.000 0.508 61 G N 1.580 110.399 108.800 0.031 0.000 2.199 61 G HA2 -0.305 3.674 3.960 0.032 0.000 0.254 61 G HA3 -0.305 3.674 3.960 0.032 0.000 0.254 61 G C 0.787 175.708 174.900 0.036 0.000 0.982 61 G CA 0.860 45.981 45.100 0.035 0.000 0.632 61 G HN 0.918 nan 8.290 nan 0.000 0.529 62 E N 0.423 120.644 120.200 0.036 0.000 2.435 62 E HA 0.407 4.776 4.350 0.032 0.000 0.195 62 E C 1.406 178.013 176.600 0.012 0.000 1.029 62 E CA 1.207 57.635 56.400 0.047 0.000 0.865 62 E CB -0.102 29.639 29.700 0.067 0.000 0.833 62 E HN 1.768 nan 8.360 nan 0.000 0.510 63 G N 0.495 109.295 108.800 0.001 0.000 2.592 63 G HA2 -0.234 3.745 3.960 0.032 0.000 0.684 63 G HA3 -0.234 3.745 3.960 0.032 0.000 0.684 63 G C -1.004 173.879 174.900 -0.028 0.000 1.291 63 G CA -0.578 44.511 45.100 -0.018 0.000 0.891 63 G HN 0.202 nan 8.290 nan 0.000 0.544 64 Q N 0.273 120.054 119.800 -0.031 0.000 2.263 64 Q HA 0.153 4.512 4.340 0.032 0.000 0.289 64 Q C 1.058 177.039 176.000 -0.032 0.000 1.061 64 Q CA 0.755 56.545 55.803 -0.023 0.000 0.927 64 Q CB 0.165 28.891 28.738 -0.020 0.000 1.154 64 Q HN 0.906 nan 8.270 nan 0.000 0.378 65 N N 3.760 122.455 118.700 -0.009 0.000 2.684 65 N HA -0.176 4.582 4.740 0.032 0.000 0.284 65 N C -2.299 173.195 175.510 -0.026 0.000 1.067 65 N CA 0.010 53.062 53.050 0.003 0.000 0.791 65 N CB -0.129 38.372 38.487 0.024 0.000 0.934 65 N HN 0.417 nan 8.380 nan 0.000 0.566 66 P HA -0.176 nan 4.420 nan 0.000 0.217 66 P C 1.170 178.455 177.300 -0.025 0.000 1.148 66 P CA 2.110 65.180 63.100 -0.050 0.000 0.834 66 P CB -0.046 31.659 31.700 0.008 0.000 0.783 67 A N -0.150 122.659 122.820 -0.020 0.000 1.908 67 A HA -0.257 4.082 4.320 0.032 0.000 0.218 67 A C 2.402 179.972 177.584 -0.024 0.000 1.181 67 A CA 2.206 54.221 52.037 -0.036 0.000 0.627 67 A CB -1.100 17.860 19.000 -0.068 0.000 0.818 67 A HN 0.050 nan 8.150 nan 0.000 0.445 68 R N -0.063 120.429 120.500 -0.013 0.000 2.092 68 R HA -0.083 4.276 4.340 0.032 0.000 0.231 68 R C 2.198 178.479 176.300 -0.033 0.000 1.119 68 R CA 1.926 58.021 56.100 -0.010 0.000 0.970 68 R CB -0.591 29.711 30.300 0.004 0.000 0.864 68 R HN 0.695 nan 8.270 nan 0.000 0.440 69 Q N -0.566 119.185 119.800 -0.082 0.000 2.084 69 Q HA -0.112 4.247 4.340 0.032 0.000 0.202 69 Q C 2.076 178.071 176.000 -0.008 0.000 0.978 69 Q CA 1.740 57.452 55.803 -0.151 0.000 0.844 69 Q CB -0.205 28.241 28.738 -0.485 0.000 0.898 69 Q HN 0.479 nan 8.270 nan 0.000 0.426 70 A N 1.042 123.894 122.820 0.054 0.000 1.898 70 A HA -0.070 4.269 4.320 0.032 0.000 0.216 70 A C 2.295 179.908 177.584 0.049 0.000 1.181 70 A CA 1.473 53.572 52.037 0.103 0.000 0.620 70 A CB -0.694 18.346 19.000 0.067 0.000 0.819 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 A N -0.645 122.186 122.820 0.017 0.000 1.877 71 A HA -0.114 4.225 4.320 0.032 0.000 0.216 71 A C 2.214 179.808 177.584 0.016 0.000 1.186 71 A CA 1.922 53.964 52.037 0.008 0.000 0.620 71 A CB -0.503 18.496 19.000 -0.001 0.000 0.822 71 A HN 0.426 nan 8.150 nan 0.000 0.443 72 M N -0.529 119.080 119.600 0.014 0.000 2.117 72 M HA -0.146 4.353 4.480 0.032 0.000 0.262 72 M C 2.148 178.464 176.300 0.026 0.000 1.065 72 M CA 1.949 57.258 55.300 0.014 0.000 1.114 72 M CB -1.075 31.527 32.600 0.004 0.000 1.361 72 M HN 0.526 nan 8.290 nan 0.000 0.408 73 K N 0.260 120.689 120.400 0.047 0.000 2.103 73 K HA -0.110 4.229 4.320 0.032 0.000 0.207 73 K C 1.778 178.402 176.600 0.040 0.000 1.048 73 K CA 1.560 57.884 56.287 0.060 0.000 0.930 73 K CB -0.045 32.523 32.500 0.113 0.000 0.716 73 K HN 0.284 nan 8.250 nan 0.000 0.444 74 A N -0.203 122.638 122.820 0.034 0.000 2.168 74 A HA 0.125 4.464 4.320 0.032 0.000 0.215 74 A C 1.355 178.948 177.584 0.016 0.000 1.152 74 A CA 1.074 53.124 52.037 0.023 0.000 0.716 74 A CB -0.405 18.607 19.000 0.019 0.000 0.794 74 A HN 0.569 nan 8.150 nan 0.000 0.465 75 G N -1.695 107.115 108.800 0.016 0.000 2.141 75 G HA2 -0.179 3.800 3.960 0.032 0.000 0.231 75 G HA3 -0.179 3.800 3.960 0.032 0.000 0.231 75 G C 0.145 175.051 174.900 0.010 0.000 0.984 75 G CA 0.030 45.137 45.100 0.012 0.000 0.660 75 G HN 0.742 nan 8.290 nan 0.000 0.525 76 V N 1.850 121.770 119.914 0.010 0.000 2.655 76 V HA 0.319 4.458 4.120 0.032 0.000 0.300 76 V C -1.006 175.094 176.094 0.010 0.000 1.044 76 V CA -0.800 61.505 62.300 0.009 0.000 1.095 76 V CB 1.017 32.845 31.823 0.008 0.000 0.952 76 V HN 0.183 nan 8.190 nan 0.000 0.485 77 P HA 0.056 nan 4.420 nan 0.000 0.269 77 P C 0.681 177.987 177.300 0.011 0.000 1.215 77 P CA -0.186 62.920 63.100 0.010 0.000 0.780 77 P CB 0.335 32.041 31.700 0.010 0.000 0.898 78 Q N 1.092 120.898 119.800 0.010 0.000 2.234 78 Q HA -0.227 4.132 4.340 0.032 0.000 0.206 78 Q C 0.676 176.683 176.000 0.012 0.000 0.980 78 Q CA 1.706 57.515 55.803 0.010 0.000 0.869 78 Q CB -0.448 28.295 28.738 0.007 0.000 0.912 78 Q HN 0.383 nan 8.270 nan 0.000 0.436 79 E N 1.287 121.494 120.200 0.012 0.000 2.358 79 E HA 0.121 4.490 4.350 0.032 0.000 0.195 79 E C 0.555 177.166 176.600 0.018 0.000 1.010 79 E CA 0.723 57.131 56.400 0.013 0.000 0.856 79 E CB 0.064 29.770 29.700 0.011 0.000 0.795 79 E HN 0.531 nan 8.360 nan 0.000 0.504 80 A N 0.599 123.432 122.820 0.021 0.000 2.251 80 A HA 0.520 4.859 4.320 0.032 0.000 0.278 80 A C 0.649 178.257 177.584 0.039 0.000 1.206 80 A CA 0.082 52.136 52.037 0.029 0.000 0.822 80 A CB 0.222 19.237 19.000 0.025 0.000 1.187 80 A HN 0.192 nan 8.150 nan 0.000 0.504 81 T N -3.620 110.970 114.554 0.060 0.000 2.864 81 T HA 0.838 5.207 4.350 0.032 0.000 0.289 81 T C -0.543 174.228 174.700 0.118 0.000 1.082 81 T CA -0.145 62.009 62.100 0.090 0.000 1.009 81 T CB 1.638 70.570 68.868 0.108 0.000 1.234 81 T HN 2.235 nan 8.240 nan 0.000 0.526 82 A N 0.660 123.583 122.820 0.172 0.000 2.594 82 A HA 0.752 5.091 4.320 0.032 0.000 0.296 82 A C -1.869 175.886 177.584 0.285 0.000 1.061 82 A CA -1.083 51.039 52.037 0.141 0.000 0.689 82 A CB 1.206 20.226 19.000 0.033 0.000 1.280 82 A HN 1.255 nan 8.150 nan 0.000 0.406 83 W N 0.478 121.766 121.300 -0.020 0.000 3.025 83 W HA 0.748 5.434 4.660 0.043 0.000 0.343 83 W C -0.299 176.208 176.519 -0.021 0.000 1.246 83 W CA -0.899 56.433 57.345 -0.021 0.000 1.178 83 W CB 0.917 30.365 29.460 -0.021 0.000 1.463 83 W HN 1.373 nan 8.180 nan 0.000 0.578 84 G N 1.084 109.997 108.800 0.189 0.000 2.432 84 G HA2 0.792 4.771 3.960 0.032 0.000 0.331 84 G HA3 0.792 4.771 3.960 0.032 0.000 0.331 84 G C -1.214 173.771 174.900 0.142 0.000 1.170 84 G CA -1.009 44.110 45.100 0.031 0.000 0.943 84 G HN 0.556 nan 8.290 nan 0.000 0.483 85 M N -0.199 119.416 119.600 0.024 0.000 2.618 85 M HA 0.689 5.188 4.480 0.032 0.000 0.281 85 M C -1.332 174.990 176.300 0.037 0.000 1.267 85 M CA -1.335 54.025 55.300 0.100 0.000 0.845 85 M CB 2.270 34.973 32.600 0.172 0.000 1.732 85 M HN 0.338 nan 8.290 nan 0.000 0.461 86 N N 0.673 119.407 118.700 0.056 0.000 2.581 86 N HA 0.322 5.081 4.740 0.032 0.000 0.279 86 N C -1.853 173.682 175.510 0.042 0.000 1.124 86 N CA -0.102 52.968 53.050 0.033 0.000 0.833 86 N CB 1.597 40.101 38.487 0.028 0.000 1.338 86 N HN 0.912 nan 8.380 nan 0.000 0.533 87 Q N 5.116 124.937 119.800 0.035 0.000 2.324 87 Q HA 0.378 4.737 4.340 0.032 0.000 0.373 87 Q C -0.298 175.725 176.000 0.037 0.000 0.909 87 Q CA -0.401 55.430 55.803 0.047 0.000 1.135 87 Q CB -0.062 28.712 28.738 0.060 0.000 1.313 87 Q HN 0.742 nan 8.270 nan 0.000 0.417 91 S N 0.829 116.529 115.700 0.000 0.000 2.359 91 S HA -0.053 4.436 4.470 0.032 0.000 0.224 91 S C 2.455 177.024 174.600 -0.051 0.000 1.035 91 S CA 1.898 60.085 58.200 -0.022 0.000 1.018 91 S CB -0.434 62.751 63.200 -0.025 0.000 0.876 91 S HN 0.656 nan 8.310 nan 0.000 0.448 92 G N 0.859 109.631 108.800 -0.046 0.000 2.422 92 G HA2 -0.103 3.876 3.960 0.032 0.000 0.218 92 G HA3 -0.103 3.876 3.960 0.032 0.000 0.218 92 G C 1.353 176.218 174.900 -0.059 0.000 1.140 92 G CA 0.563 45.627 45.100 -0.060 0.000 0.775 92 G HN 0.384 nan 8.290 nan 0.000 0.545 93 L N 0.277 121.479 121.223 -0.035 0.000 2.127 93 L HA 0.306 4.665 4.340 0.032 0.000 0.203 93 L C 2.672 179.498 176.870 -0.072 0.000 1.080 93 L CA 1.357 56.179 54.840 -0.030 0.000 0.768 93 L CB -0.534 41.535 42.059 0.017 0.000 0.924 93 L HN 0.156 nan 8.230 nan 0.000 0.444 94 R N 0.331 120.792 120.500 -0.066 0.000 2.105 94 R HA -0.122 4.237 4.340 0.032 0.000 0.239 94 R C 2.136 178.317 176.300 -0.198 0.000 1.135 94 R CA 1.732 57.753 56.100 -0.132 0.000 0.967 94 R CB -0.877 29.391 30.300 -0.054 0.000 0.861 94 R HN 0.452 nan 8.270 nan 0.000 0.442 95 A N -0.372 122.349 122.820 -0.165 0.000 1.940 95 A HA -0.125 4.214 4.320 0.032 0.000 0.219 95 A C 2.314 179.770 177.584 -0.213 0.000 1.176 95 A CA 1.849 53.756 52.037 -0.217 0.000 0.631 95 A CB -0.684 18.176 19.000 -0.233 0.000 0.814 95 A HN 0.202 nan 8.150 nan 0.000 0.446 96 V N -0.346 119.462 119.914 -0.177 0.000 2.358 96 V HA -0.221 3.918 4.120 0.032 0.000 0.246 96 V C 3.020 178.987 176.094 -0.212 0.000 1.047 96 V CA 1.875 64.081 62.300 -0.157 0.000 1.035 96 V CB -1.189 30.570 31.823 -0.105 0.000 0.658 96 V HN 0.621 nan 8.190 nan 0.000 0.452 97 A N -0.243 122.380 122.820 -0.329 0.000 1.898 97 A HA -0.116 4.223 4.320 0.032 0.000 0.216 97 A C 2.206 179.499 177.584 -0.486 0.000 1.181 97 A CA 1.577 53.267 52.037 -0.579 0.000 0.620 97 A CB -0.509 17.764 19.000 -1.211 0.000 0.819 97 A HN 0.490 nan 8.150 nan 0.000 0.442 98 L N -0.592 120.413 121.223 -0.363 0.000 2.083 98 L HA -0.136 4.223 4.340 0.032 0.000 0.209 98 L C 2.806 179.637 176.870 -0.064 0.000 1.083 98 L CA 1.106 55.851 54.840 -0.158 0.000 0.752 98 L CB -0.692 41.359 42.059 -0.014 0.000 0.899 98 L HN 0.490 nan 8.230 nan 0.000 0.433 99 G N -0.813 107.925 108.800 -0.104 0.000 2.418 99 G HA2 -0.287 3.691 3.960 0.032 0.000 0.217 99 G HA3 -0.287 3.691 3.960 0.032 0.000 0.217 99 G C 1.630 176.501 174.900 -0.048 0.000 1.158 99 G CA 0.540 45.604 45.100 -0.060 0.000 0.771 99 G HN 0.180 nan 8.290 nan 0.000 0.545 100 M N 0.153 119.701 119.600 -0.086 0.000 2.149 100 M HA -0.139 4.360 4.480 0.032 0.000 0.261 100 M C 2.653 178.934 176.300 -0.031 0.000 1.064 100 M CA 1.558 56.821 55.300 -0.061 0.000 1.102 100 M CB -0.232 32.313 32.600 -0.091 0.000 1.369 100 M HN 0.325 nan 8.290 nan 0.000 0.408 101 Q N -0.613 119.161 119.800 -0.044 0.000 2.172 101 Q HA -0.177 4.182 4.340 0.032 0.000 0.200 101 Q C 1.986 177.999 176.000 0.023 0.000 0.964 101 Q CA 0.984 56.789 55.803 0.003 0.000 0.855 101 Q CB -0.014 28.726 28.738 0.003 0.000 0.918 101 Q HN 0.539 nan 8.270 nan 0.000 0.444 102 Q N 0.524 120.342 119.800 0.030 0.000 2.096 102 Q HA -0.145 4.214 4.340 0.032 0.000 0.204 102 Q C 2.087 178.104 176.000 0.029 0.000 0.982 102 Q CA 1.324 57.154 55.803 0.044 0.000 0.850 102 Q CB -0.282 28.498 28.738 0.071 0.000 0.901 102 Q HN 0.482 nan 8.270 nan 0.000 0.422 103 I N 0.594 121.176 120.570 0.019 0.000 2.233 103 I HA -0.202 3.987 4.170 0.032 0.000 0.243 103 I C 2.392 178.520 176.117 0.018 0.000 1.093 103 I CA 0.906 62.216 61.300 0.016 0.000 1.380 103 I CB -0.581 37.424 38.000 0.009 0.000 1.067 103 I HN 0.053 nan 8.210 nan 0.000 0.413 104 A N 0.955 123.787 122.820 0.020 0.000 1.948 104 A HA -0.260 4.079 4.320 0.032 0.000 0.220 104 A C 2.287 179.886 177.584 0.026 0.000 1.177 104 A CA 2.612 54.664 52.037 0.026 0.000 0.636 104 A CB -1.261 17.761 19.000 0.037 0.000 0.815 104 A HN 0.558 nan 8.150 nan 0.000 0.449 105 T N -4.312 110.257 114.554 0.025 0.000 3.144 105 T HA 0.410 4.779 4.350 0.032 0.000 0.249 105 T C 1.278 175.989 174.700 0.017 0.000 1.089 105 T CA 0.987 63.101 62.100 0.022 0.000 0.989 105 T CB -0.136 68.746 68.868 0.022 0.000 0.992 105 T HN 1.776 nan 8.240 nan 0.000 0.540 106 G N 1.609 110.420 108.800 0.017 0.000 2.153 106 G HA2 -0.242 3.737 3.960 0.032 0.000 0.252 106 G HA3 -0.242 3.737 3.960 0.032 0.000 0.252 106 G C 0.473 175.382 174.900 0.014 0.000 0.994 106 G CA 0.331 45.440 45.100 0.014 0.000 0.698 106 G HN 0.555 nan 8.290 nan 0.000 0.521 107 D N -0.005 120.405 120.400 0.016 0.000 2.305 107 D HA 0.414 5.072 4.640 0.032 0.000 0.206 107 D C 1.423 177.737 176.300 0.023 0.000 0.974 107 D CA 1.397 55.407 54.000 0.017 0.000 0.871 107 D CB 0.441 41.250 40.800 0.016 0.000 0.947 107 D HN 0.917 nan 8.370 nan 0.000 0.516 108 A N -0.766 122.069 122.820 0.025 0.000 2.569 108 A HA 0.582 4.920 4.320 0.032 0.000 0.290 108 A C 0.381 177.977 177.584 0.019 0.000 1.136 108 A CA -0.405 51.647 52.037 0.026 0.000 0.710 108 A CB 1.672 20.695 19.000 0.037 0.000 1.303 108 A HN -0.114 nan 8.150 nan 0.000 0.413 109 S N -0.608 115.102 115.700 0.016 0.000 2.599 109 S HA 0.341 4.830 4.470 0.032 0.000 0.236 109 S C 0.111 174.717 174.600 0.009 0.000 1.077 109 S CA 0.421 58.629 58.200 0.012 0.000 0.906 109 S CB 0.209 63.415 63.200 0.011 0.000 0.804 109 S HN 0.532 nan 8.310 nan 0.000 0.497 110 I N 2.881 123.457 120.570 0.009 0.000 2.439 110 I HA 0.470 4.659 4.170 0.032 0.000 0.285 110 I C -1.247 174.872 176.117 0.003 0.000 1.021 110 I CA -0.364 60.939 61.300 0.005 0.000 1.091 110 I CB 1.604 39.607 38.000 0.005 0.000 1.242 110 I HN 0.087 nan 8.210 nan 0.000 0.439 111 I N 6.586 127.152 120.570 -0.007 0.000 2.498 111 I HA 0.405 4.594 4.170 0.032 0.000 0.290 111 I C -0.128 175.968 176.117 -0.034 0.000 1.032 111 I CA -0.827 60.462 61.300 -0.018 0.000 1.073 111 I CB 2.434 40.421 38.000 -0.022 0.000 1.251 111 I HN 0.060 nan 8.210 nan 0.000 0.426 112 V N 5.198 125.084 119.914 -0.046 0.000 2.370 112 V HA 0.768 4.907 4.120 0.032 0.000 0.279 112 V C 0.309 176.344 176.094 -0.099 0.000 1.029 112 V CA -0.427 61.839 62.300 -0.057 0.000 0.870 112 V CB 1.360 33.157 31.823 -0.044 0.000 0.984 112 V HN 0.888 nan 8.190 nan 0.000 0.451 113 A N 3.591 126.350 122.820 -0.102 0.000 2.449 113 A HA 1.032 5.371 4.320 0.032 0.000 0.302 113 A C 0.125 177.637 177.584 -0.119 0.000 1.048 113 A CA 0.167 52.117 52.037 -0.146 0.000 0.708 113 A CB 2.094 20.999 19.000 -0.158 0.000 1.274 113 A HN 1.292 nan 8.150 nan 0.000 0.410 114 G N -0.225 108.490 108.800 -0.140 0.000 2.539 114 G HA2 0.693 4.672 3.960 0.032 0.000 0.138 114 G HA3 0.693 4.672 3.960 0.032 0.000 0.138 114 G C -0.194 174.636 174.900 -0.117 0.000 1.148 114 G CA 0.506 45.543 45.100 -0.106 0.000 1.057 114 G HN 1.945 nan 8.290 nan 0.000 0.511 115 G N -0.707 108.038 108.800 -0.093 0.000 2.684 115 G HA2 0.772 4.750 3.960 0.032 0.000 0.290 115 G HA3 0.772 4.750 3.960 0.032 0.000 0.290 115 G C -0.811 174.038 174.900 -0.084 0.000 1.425 115 G CA 0.016 45.062 45.100 -0.090 0.000 0.822 115 G HN 1.532 nan 8.290 nan 0.000 0.482 116 M N -0.583 118.969 119.600 -0.080 0.000 2.465 116 M HA 0.891 5.390 4.480 0.032 0.000 0.284 116 M C -1.883 174.372 176.300 -0.074 0.000 1.212 116 M CA -0.922 54.324 55.300 -0.091 0.000 0.910 116 M CB 2.756 35.299 32.600 -0.095 0.000 1.725 116 M HN 0.480 nan 8.290 nan 0.000 0.477 117 E N 0.909 121.060 120.200 -0.081 0.000 2.347 117 E HA 0.482 4.851 4.350 0.032 0.000 0.285 117 E C -1.964 174.606 176.600 -0.050 0.000 0.925 117 E CA -0.154 56.215 56.400 -0.052 0.000 0.779 117 E CB 2.499 32.176 29.700 -0.038 0.000 1.233 117 E HN 0.716 nan 8.360 nan 0.000 0.414 118 S N 5.147 120.831 115.700 -0.027 0.000 2.577 118 S HA 0.307 4.796 4.470 0.032 0.000 0.294 118 S C 0.661 175.289 174.600 0.046 0.000 1.161 118 S CA -0.376 57.822 58.200 -0.003 0.000 1.143 118 S CB 0.168 63.354 63.200 -0.023 0.000 0.991 118 S HN 0.713 nan 8.310 nan 0.000 0.475 119 M N 2.349 122.003 119.600 0.091 0.000 2.254 119 M HA -0.028 4.471 4.480 0.032 0.000 0.265 119 M C 2.253 178.713 176.300 0.267 0.000 1.066 119 M CA 0.977 56.373 55.300 0.162 0.000 1.123 119 M CB -0.379 32.314 32.600 0.156 0.000 1.388 119 M HN 0.567 nan 8.290 nan 0.000 0.425 120 S N 0.532 116.341 115.700 0.182 0.000 2.370 120 S HA -0.085 4.404 4.470 0.032 0.000 0.226 120 S C 1.760 176.353 174.600 -0.012 0.000 1.033 120 S CA 1.208 59.379 58.200 -0.048 0.000 1.011 120 S CB -0.163 62.956 63.200 -0.135 0.000 0.852 120 S HN 0.430 nan 8.310 nan 0.000 0.457 121 M N 1.005 120.619 119.600 0.024 0.000 2.659 121 M HA 0.229 4.728 4.480 0.032 0.000 0.243 121 M C 0.809 177.139 176.300 0.050 0.000 1.111 121 M CA -0.039 55.277 55.300 0.027 0.000 1.070 121 M CB -1.446 31.166 32.600 0.019 0.000 1.525 121 M HN 0.168 nan 8.290 nan 0.000 0.517 122 A N 3.527 126.388 122.820 0.068 0.000 2.520 122 A HA 0.320 4.659 4.320 0.032 0.000 0.245 122 A C -1.922 175.700 177.584 0.064 0.000 1.072 122 A CA -0.720 51.352 52.037 0.058 0.000 0.761 122 A CB -0.641 18.392 19.000 0.056 0.000 1.004 122 A HN 0.172 nan 8.150 nan 0.000 0.499 123 P HA 0.396 nan 4.420 nan 0.000 0.281 123 P C -0.835 176.506 177.300 0.070 0.000 1.281 123 P CA -0.404 62.759 63.100 0.105 0.000 0.811 123 P CB 0.772 32.528 31.700 0.092 0.000 1.154 124 H N -1.146 117.959 119.070 0.059 0.000 2.482 124 H HA 0.466 5.041 4.556 0.032 0.000 0.344 124 H C 0.370 175.740 175.328 0.070 0.000 1.151 124 H CA 0.147 56.235 56.048 0.066 0.000 1.300 124 H CB 0.475 30.275 29.762 0.063 0.000 1.494 124 H HN 0.644 nan 8.280 nan 0.000 0.542 125 C N 0.351 119.758 119.300 0.179 0.000 3.291 125 C HA 0.986 5.465 4.460 0.032 0.000 0.316 125 C C -1.010 174.080 174.990 0.166 0.000 1.391 125 C CA -0.590 58.514 59.018 0.143 0.000 1.394 125 C CB 0.786 28.581 27.740 0.092 0.000 1.744 125 C HN 1.039 nan 8.230 nan 0.000 0.461 126 A N 0.329 123.239 122.820 0.149 0.000 2.555 126 A HA 0.636 4.975 4.320 0.032 0.000 0.297 126 A C -1.221 176.411 177.584 0.079 0.000 1.060 126 A CA -0.214 51.911 52.037 0.147 0.000 0.710 126 A CB 0.621 19.776 19.000 0.259 0.000 1.282 126 A HN 1.364 nan 8.150 nan 0.000 0.399 127 H N 3.404 122.444 119.070 -0.050 0.000 2.864 127 H HA 0.473 5.048 4.556 0.032 0.000 0.281 127 H C -0.624 174.607 175.328 -0.161 0.000 1.093 127 H CA 0.062 56.062 56.048 -0.080 0.000 1.453 127 H CB 0.546 30.271 29.762 -0.062 0.000 1.462 127 H HN 0.553 nan 8.280 nan 0.000 0.480 128 L N 5.031 125.984 121.223 -0.452 0.000 3.069 128 L HA 0.221 4.580 4.340 0.032 0.000 0.271 128 L C 2.189 178.819 176.870 -0.401 0.000 1.201 128 L CA -0.133 54.445 54.840 -0.437 0.000 1.015 128 L CB 0.278 42.187 42.059 -0.250 0.000 1.371 128 L HN 0.552 nan 8.230 nan 0.000 0.574 129 R N 0.677 120.856 120.500 -0.535 0.000 2.073 129 R HA -0.006 4.353 4.340 0.032 0.000 0.229 129 R C 2.026 178.195 176.300 -0.218 0.000 1.120 129 R CA 1.355 57.293 56.100 -0.269 0.000 0.967 129 R CB -0.168 30.080 30.300 -0.087 0.000 0.862 129 R HN 0.339 nan 8.270 nan 0.000 0.436 130 G N 0.242 108.863 108.800 -0.297 0.000 3.026 130 G HA2 0.207 4.186 3.960 0.032 0.000 0.208 130 G HA3 0.207 4.186 3.960 0.032 0.000 0.208 130 G C 0.324 175.137 174.900 -0.146 0.000 1.169 130 G CA 0.304 45.315 45.100 -0.147 0.000 0.788 130 G HN 0.514 nan 8.290 nan 0.000 0.533 131 G N -1.024 107.658 108.800 -0.196 0.000 3.051 131 G HA2 -0.104 3.875 3.960 0.032 0.000 0.686 131 G HA3 -0.104 3.875 3.960 0.032 0.000 0.686 131 G C -0.316 174.492 174.900 -0.153 0.000 1.461 131 G CA -0.295 44.710 45.100 -0.159 0.000 1.129 131 G HN 0.727 nan 8.290 nan 0.000 0.601 132 V N 4.255 124.077 119.914 -0.154 0.000 2.320 132 V HA 0.169 4.308 4.120 0.032 0.000 0.265 132 V C 1.607 177.686 176.094 -0.025 0.000 1.048 132 V CA 0.297 62.536 62.300 -0.102 0.000 0.865 132 V CB 0.956 32.703 31.823 -0.126 0.000 1.043 132 V HN 0.892 nan 8.190 nan 0.000 0.474 133 K N 4.470 124.860 120.400 -0.018 0.000 2.044 133 K HA -0.046 4.293 4.320 0.032 0.000 0.210 133 K C 0.631 177.241 176.600 0.016 0.000 1.049 133 K CA 1.543 57.828 56.287 -0.002 0.000 0.927 133 K CB 0.048 32.546 32.500 -0.003 0.000 0.713 133 K HN 0.748 nan 8.250 nan 0.000 0.443 134 M N -2.911 116.706 119.600 0.029 0.000 2.569 134 M HA 0.414 4.913 4.480 0.032 0.000 0.287 134 M C -1.405 174.929 176.300 0.056 0.000 1.130 134 M CA -0.234 55.091 55.300 0.042 0.000 0.885 134 M CB 2.128 34.746 32.600 0.029 0.000 1.759 134 M HN 0.209 nan 8.290 nan 0.000 0.515 135 G N 1.855 110.694 108.800 0.066 0.000 2.587 135 G HA2 0.038 4.017 3.960 0.032 0.000 0.686 135 G HA3 0.038 4.017 3.960 0.032 0.000 0.686 135 G C -1.672 173.292 174.900 0.107 0.000 1.236 135 G CA -0.516 44.626 45.100 0.070 0.000 0.820 135 G HN 0.975 nan 8.290 nan 0.000 0.645 136 D N -0.414 120.031 120.400 0.076 0.000 2.361 136 D HA 0.634 5.293 4.640 0.032 0.000 0.239 136 D C 0.523 176.917 176.300 0.157 0.000 1.200 136 D CA 1.162 55.195 54.000 0.055 0.000 0.915 136 D CB 0.734 41.529 40.800 -0.010 0.000 1.170 136 D HN 0.850 nan 8.370 nan 0.000 0.444 137 F N -2.562 117.399 119.950 0.018 0.000 2.654 137 F HA 0.476 5.022 4.527 0.031 0.000 0.308 137 F C -0.986 174.832 175.800 0.031 0.000 1.108 137 F CA -1.324 56.691 58.000 0.024 0.000 0.957 137 F CB 1.150 40.163 39.000 0.021 0.000 1.309 137 F HN 0.002 nan 8.300 nan 0.000 0.446 138 K N 3.390 123.902 120.400 0.186 0.000 2.174 138 K HA 0.468 4.807 4.320 0.032 0.000 0.275 138 K C -0.637 176.076 176.600 0.189 0.000 1.015 138 K CA -0.803 55.530 56.287 0.076 0.000 0.933 138 K CB 1.003 33.572 32.500 0.115 0.000 1.025 138 K HN 0.555 nan 8.250 nan 0.000 0.463 139 M N 3.460 123.109 119.600 0.081 0.000 2.120 139 M HA 0.232 4.731 4.480 0.032 0.000 0.354 139 M C -0.359 176.079 176.300 0.229 0.000 1.287 139 M CA -0.470 54.947 55.300 0.194 0.000 1.103 139 M CB 0.446 33.126 32.600 0.133 0.000 1.623 139 M HN 0.482 nan 8.290 nan 0.000 0.471 140 I N 2.834 123.523 120.570 0.200 0.000 2.365 140 I HA 0.108 4.297 4.170 0.032 0.000 0.291 140 I C 0.465 176.582 176.117 -0.001 0.000 1.004 140 I CA -0.427 60.944 61.300 0.118 0.000 1.311 140 I CB 0.886 38.937 38.000 0.084 0.000 1.401 140 I HN 0.502 nan 8.210 nan 0.000 0.491 141 D N 5.191 125.509 120.400 -0.138 0.000 2.342 141 D HA -0.004 4.655 4.640 0.032 0.000 0.260 141 D C 1.459 177.641 176.300 -0.198 0.000 1.278 141 D CA 0.050 53.769 54.000 -0.468 0.000 0.910 141 D CB 1.047 41.630 40.800 -0.361 0.000 1.079 141 D HN 0.695 nan 8.370 nan 0.000 0.496 142 T N 1.412 115.870 114.554 -0.160 0.000 2.803 142 T HA -0.253 4.116 4.350 0.032 0.000 0.269 142 T C 1.973 176.640 174.700 -0.055 0.000 1.052 142 T CA 0.920 62.980 62.100 -0.068 0.000 1.136 142 T CB -0.179 68.670 68.868 -0.032 0.000 0.864 142 T HN 0.505 nan 8.240 nan 0.000 0.467 143 M N 0.418 119.982 119.600 -0.059 0.000 2.086 143 M HA -0.036 4.463 4.480 0.032 0.000 0.261 143 M C 1.936 178.210 176.300 -0.042 0.000 1.067 143 M CA 1.745 57.027 55.300 -0.030 0.000 1.116 143 M CB -0.225 32.379 32.600 0.007 0.000 1.348 143 M HN 0.160 nan 8.290 nan 0.000 0.407 144 I N 0.679 121.227 120.570 -0.037 0.000 2.202 144 I HA -0.234 3.955 4.170 0.032 0.000 0.242 144 I C 2.404 178.499 176.117 -0.037 0.000 1.091 144 I CA 1.474 62.765 61.300 -0.016 0.000 1.368 144 I CB -1.486 36.537 38.000 0.038 0.000 1.058 144 I HN 0.343 nan 8.210 nan 0.000 0.410 145 K N 1.435 121.814 120.400 -0.034 0.000 2.031 145 K HA -0.140 4.199 4.320 0.032 0.000 0.205 145 K C 1.468 178.036 176.600 -0.053 0.000 1.049 145 K CA 1.677 57.943 56.287 -0.035 0.000 0.939 145 K CB -0.124 32.362 32.500 -0.024 0.000 0.717 145 K HN 0.186 nan 8.250 nan 0.000 0.438 146 D N -1.436 118.934 120.400 -0.049 0.000 2.346 146 D HA 0.092 4.751 4.640 0.032 0.000 0.206 146 D C 1.440 177.710 176.300 -0.051 0.000 1.001 146 D CA 0.997 54.968 54.000 -0.049 0.000 0.871 146 D CB 0.615 41.394 40.800 -0.035 0.000 0.943 146 D HN 0.444 nan 8.370 nan 0.000 0.518 147 G N -0.205 108.562 108.800 -0.056 0.000 2.724 147 G HA2 0.130 4.109 3.960 0.032 0.000 0.205 147 G HA3 0.130 4.109 3.960 0.032 0.000 0.205 147 G C 1.306 176.155 174.900 -0.085 0.000 1.112 147 G CA -0.072 44.993 45.100 -0.057 0.000 0.793 147 G HN 0.178 nan 8.290 nan 0.000 0.526 148 L N 0.762 121.908 121.223 -0.129 0.000 2.966 148 L HA 0.298 4.657 4.340 0.032 0.000 0.262 148 L C 0.052 176.733 176.870 -0.315 0.000 1.165 148 L CA 0.137 54.822 54.840 -0.259 0.000 0.978 148 L CB 1.207 43.057 42.059 -0.348 0.000 1.337 148 L HN -0.077 nan 8.230 nan 0.000 0.563 149 T N -0.229 114.231 114.554 -0.156 0.000 2.794 149 T HA 0.193 4.562 4.350 0.032 0.000 0.280 149 T C -0.603 174.056 174.700 -0.069 0.000 0.987 149 T CA -0.388 61.661 62.100 -0.084 0.000 0.993 149 T CB 2.107 70.953 68.868 -0.036 0.000 0.939 149 T HN -0.039 nan 8.240 nan 0.000 0.449 150 D N 1.672 122.061 120.400 -0.017 0.000 2.390 150 D HA 0.361 5.020 4.640 0.032 0.000 0.249 150 D C 0.992 177.182 176.300 -0.182 0.000 1.144 150 D CA -0.281 53.697 54.000 -0.037 0.000 0.880 150 D CB 0.757 41.609 40.800 0.086 0.000 1.182 150 D HN 0.532 nan 8.370 nan 0.000 0.451 151 A N 3.140 125.717 122.820 -0.406 0.000 2.167 151 A HA 0.020 4.359 4.320 0.032 0.000 0.214 151 A C 1.223 178.391 177.584 -0.693 0.000 1.151 151 A CA 0.539 52.218 52.037 -0.595 0.000 0.735 151 A CB -0.410 18.148 19.000 -0.735 0.000 0.802 151 A HN 0.620 nan 8.150 nan 0.000 0.467 152 F N -2.930 116.935 119.950 -0.142 0.000 2.383 152 F HA 0.176 4.722 4.527 0.031 0.000 0.287 152 F C 1.717 177.194 175.800 -0.538 0.000 1.069 152 F CA 0.576 58.389 58.000 -0.312 0.000 1.402 152 F CB -0.382 38.428 39.000 -0.316 0.000 1.116 152 F HN 0.210 nan 8.300 nan 0.000 0.549 153 Y N -0.442 119.750 120.300 -0.180 0.000 2.481 153 Y HA 0.383 4.952 4.550 0.031 0.000 0.258 153 Y C 2.053 177.660 175.900 -0.488 0.000 1.103 153 Y CA 0.291 58.112 58.100 -0.465 0.000 1.287 153 Y CB 0.137 37.992 38.460 -1.008 0.000 1.108 153 Y HN 0.143 nan 8.280 nan 0.000 0.529 154 G N -0.113 108.547 108.800 -0.233 0.000 2.179 154 G HA2 -0.336 3.643 3.960 0.032 0.000 0.260 154 G HA3 -0.336 3.643 3.960 0.032 0.000 0.260 154 G C -0.091 174.814 174.900 0.009 0.000 0.977 154 G CA 0.452 45.488 45.100 -0.106 0.000 0.641 154 G HN 0.398 nan 8.290 nan 0.000 0.533 155 Y N -0.241 120.127 120.300 0.113 0.000 2.488 155 Y HA 0.809 5.377 4.550 0.031 0.000 0.325 155 Y C 0.595 176.544 175.900 0.082 0.000 1.204 155 Y CA -2.875 55.287 58.100 0.103 0.000 1.229 155 Y CB 0.296 38.809 38.460 0.089 0.000 1.274 155 Y HN 0.268 nan 8.280 nan 0.000 0.493 156 H N 2.540 121.758 119.070 0.248 0.000 2.771 156 H HA 0.052 4.627 4.556 0.032 0.000 0.364 156 H C 1.112 176.413 175.328 -0.045 0.000 1.133 156 H CA 0.209 56.313 56.048 0.093 0.000 1.423 156 H CB 1.047 30.881 29.762 0.119 0.000 1.425 156 H HN 0.819 nan 8.280 nan 0.000 0.606 157 M N 3.134 122.667 119.600 -0.112 0.000 2.195 157 M HA -0.130 4.369 4.480 0.032 0.000 0.260 157 M C 2.278 178.380 176.300 -0.330 0.000 1.066 157 M CA 1.477 56.759 55.300 -0.030 0.000 1.089 157 M CB -1.519 31.151 32.600 0.116 0.000 1.377 157 M HN 0.785 nan 8.290 nan 0.000 0.411 158 G N -0.882 107.622 108.800 -0.494 0.000 2.443 158 G HA2 -0.163 3.816 3.960 0.032 0.000 0.219 158 G HA3 -0.163 3.816 3.960 0.032 0.000 0.219 158 G C 1.551 175.737 174.900 -1.190 0.000 1.131 158 G CA 1.270 45.341 45.100 -1.715 0.000 0.775 158 G HN 0.416 nan 8.290 nan 0.000 0.547 159 T N 0.883 114.978 114.554 -0.764 0.000 2.904 159 T HA -0.113 4.256 4.350 0.032 0.000 0.267 159 T C 2.831 177.157 174.700 -0.622 0.000 1.059 159 T CA 1.906 63.624 62.100 -0.636 0.000 1.137 159 T CB -0.390 67.993 68.868 -0.807 0.000 0.879 159 T HN 0.579 nan 8.240 nan 0.000 0.467 160 T N 0.833 115.099 114.554 -0.479 0.000 2.867 160 T HA 0.057 4.426 4.350 0.032 0.000 0.268 160 T C 2.252 176.732 174.700 -0.367 0.000 1.057 160 T CA 1.068 62.983 62.100 -0.308 0.000 1.136 160 T CB -0.494 68.302 68.868 -0.120 0.000 0.874 160 T HN 0.288 nan 8.240 nan 0.000 0.466 161 A N 2.000 124.457 122.820 -0.605 0.000 1.908 161 A HA -0.108 4.231 4.320 0.032 0.000 0.218 161 A C 2.462 179.825 177.584 -0.368 0.000 1.181 161 A CA 1.554 53.222 52.037 -0.615 0.000 0.627 161 A CB -0.575 17.679 19.000 -1.243 0.000 0.818 161 A HN 0.535 nan 8.150 nan 0.000 0.445 162 E N 0.380 120.365 120.200 -0.359 0.000 2.077 162 E HA -0.177 4.192 4.350 0.032 0.000 0.193 162 E C 1.751 178.251 176.600 -0.166 0.000 0.989 162 E CA 1.139 57.410 56.400 -0.216 0.000 0.800 162 E CB -0.481 29.098 29.700 -0.202 0.000 0.746 162 E HN 0.573 nan 8.360 nan 0.000 0.452 163 N N 0.805 119.382 118.700 -0.206 0.000 2.036 163 N HA -0.148 4.611 4.740 0.032 0.000 0.195 163 N C 2.092 177.578 175.510 -0.040 0.000 1.037 163 N CA 1.146 54.118 53.050 -0.130 0.000 0.855 163 N CB -0.669 37.726 38.487 -0.152 0.000 1.033 163 N HN 0.008 nan 8.380 nan 0.000 0.423 164 V N 1.566 121.447 119.914 -0.055 0.000 2.287 164 V HA -0.232 3.907 4.120 0.032 0.000 0.248 164 V C 2.443 178.577 176.094 0.067 0.000 1.053 164 V CA 1.867 64.177 62.300 0.015 0.000 1.027 164 V CB -1.139 30.596 31.823 -0.146 0.000 0.646 164 V HN 0.338 nan 8.190 nan 0.000 0.447 165 A N -0.204 122.601 122.820 -0.026 0.000 1.917 165 A HA -0.312 4.027 4.320 0.032 0.000 0.219 165 A C 2.294 179.912 177.584 0.057 0.000 1.182 165 A CA 2.404 54.444 52.037 0.005 0.000 0.633 165 A CB -0.509 18.470 19.000 -0.034 0.000 0.819 165 A HN 0.579 nan 8.150 nan 0.000 0.448 166 K N -0.847 119.572 120.400 0.031 0.000 2.026 166 K HA -0.164 4.175 4.320 0.032 0.000 0.208 166 K C 2.422 179.057 176.600 0.057 0.000 1.048 166 K CA 1.655 57.959 56.287 0.028 0.000 0.929 166 K CB -0.227 32.269 32.500 -0.006 0.000 0.713 166 K HN 0.603 nan 8.250 nan 0.000 0.439 167 Q N -0.809 119.056 119.800 0.109 0.000 2.084 167 Q HA -0.166 4.193 4.340 0.032 0.000 0.202 167 Q C 1.156 177.162 176.000 0.010 0.000 0.978 167 Q CA 1.424 57.272 55.803 0.076 0.000 0.844 167 Q CB 0.031 28.862 28.738 0.154 0.000 0.898 167 Q HN 0.434 nan 8.270 nan 0.000 0.426 168 W N 0.439 121.713 121.300 -0.043 0.000 3.239 168 W HA 0.193 4.873 4.660 0.033 0.000 0.348 168 W C -0.136 176.365 176.519 -0.029 0.000 1.183 168 W CA -0.260 57.063 57.345 -0.036 0.000 1.819 168 W CB 0.225 29.662 29.460 -0.040 0.000 1.091 168 W HN 0.091 nan 8.180 nan 0.000 0.629 169 Q N 0.271 120.158 119.800 0.145 0.000 2.451 169 Q HA -0.216 4.143 4.340 0.032 0.000 0.305 169 Q C -0.447 175.604 176.000 0.085 0.000 1.345 169 Q CA 0.584 56.435 55.803 0.080 0.000 0.854 169 Q CB -2.335 26.429 28.738 0.043 0.000 1.162 169 Q HN 0.368 nan 8.270 nan 0.000 0.440 170 L N 1.415 122.691 121.223 0.089 0.000 2.261 170 L HA 0.247 4.606 4.340 0.032 0.000 0.289 170 L C 1.106 177.999 176.870 0.038 0.000 1.059 170 L CA -0.317 54.558 54.840 0.059 0.000 0.816 170 L CB 0.998 43.075 42.059 0.031 0.000 1.191 170 L HN 0.224 nan 8.230 nan 0.000 0.431 171 S N 2.227 117.951 115.700 0.040 0.000 2.593 171 S HA 0.127 4.616 4.470 0.032 0.000 0.269 171 S C 1.091 175.712 174.600 0.036 0.000 1.334 171 S CA -0.626 57.594 58.200 0.034 0.000 1.015 171 S CB 1.421 64.642 63.200 0.036 0.000 0.912 171 S HN 0.712 nan 8.310 nan 0.000 0.541 172 R N 1.262 121.781 120.500 0.033 0.000 2.103 172 R HA -0.148 4.211 4.340 0.032 0.000 0.242 172 R C 1.153 177.481 176.300 0.047 0.000 1.142 172 R CA 2.418 58.541 56.100 0.039 0.000 0.960 172 R CB -1.129 29.191 30.300 0.032 0.000 0.858 172 R HN 0.799 nan 8.270 nan 0.000 0.439 173 D N -0.054 120.372 120.400 0.044 0.000 2.117 173 D HA -0.160 4.499 4.640 0.032 0.000 0.197 173 D C 1.670 178.009 176.300 0.064 0.000 0.987 173 D CA 1.510 55.539 54.000 0.049 0.000 0.829 173 D CB -0.253 40.571 40.800 0.040 0.000 0.961 173 D HN 0.528 nan 8.370 nan 0.000 0.460 174 E N 0.391 120.630 120.200 0.065 0.000 2.051 174 E HA -0.206 4.163 4.350 0.032 0.000 0.192 174 E C 1.928 178.596 176.600 0.112 0.000 0.991 174 E CA 0.907 57.357 56.400 0.084 0.000 0.799 174 E CB 0.102 29.844 29.700 0.070 0.000 0.748 174 E HN 0.306 nan 8.360 nan 0.000 0.449 175 Q N 0.247 120.097 119.800 0.084 0.000 2.096 175 Q HA -0.189 4.170 4.340 0.032 0.000 0.204 175 Q C 1.897 177.990 176.000 0.156 0.000 0.982 175 Q CA 1.605 57.468 55.803 0.100 0.000 0.850 175 Q CB -0.046 28.730 28.738 0.063 0.000 0.901 175 Q HN 0.302 nan 8.270 nan 0.000 0.422 176 D N 0.444 120.913 120.400 0.115 0.000 2.144 176 D HA -0.127 4.532 4.640 0.032 0.000 0.199 176 D C 1.774 178.139 176.300 0.110 0.000 0.984 176 D CA 1.353 55.416 54.000 0.105 0.000 0.834 176 D CB -0.227 40.615 40.800 0.070 0.000 0.955 176 D HN 0.279 nan 8.370 nan 0.000 0.465 177 A N 0.184 123.071 122.820 0.112 0.000 1.933 177 A HA -0.152 4.187 4.320 0.032 0.000 0.218 177 A C 2.118 179.770 177.584 0.114 0.000 1.175 177 A CA 0.910 53.003 52.037 0.093 0.000 0.628 177 A CB -0.997 18.055 19.000 0.087 0.000 0.814 177 A HN 0.276 nan 8.150 nan 0.000 0.444 178 F N 0.845 120.814 119.950 0.033 0.000 2.134 178 F HA -0.068 4.478 4.527 0.031 0.000 0.299 178 F C 2.486 178.306 175.800 0.034 0.000 1.097 178 F CA 1.310 59.331 58.000 0.036 0.000 1.264 178 F CB -0.191 38.834 39.000 0.042 0.000 1.001 178 F HN 0.257 nan 8.300 nan 0.000 0.479 179 A N -0.224 122.750 122.820 0.258 0.000 1.873 179 A HA -0.112 4.227 4.320 0.032 0.000 0.215 179 A C 2.256 179.854 177.584 0.025 0.000 1.186 179 A CA 1.815 53.948 52.037 0.160 0.000 0.616 179 A CB -1.345 17.752 19.000 0.162 0.000 0.823 179 A HN 0.251 nan 8.150 nan 0.000 0.442 180 V N 0.026 119.952 119.914 0.019 0.000 2.332 180 V HA -0.275 3.864 4.120 0.032 0.000 0.248 180 V C 3.048 179.107 176.094 -0.057 0.000 1.055 180 V CA 1.970 64.261 62.300 -0.014 0.000 1.038 180 V CB -1.242 30.581 31.823 -0.001 0.000 0.651 180 V HN 0.616 nan 8.190 nan 0.000 0.450 181 A N -0.796 121.966 122.820 -0.098 0.000 1.933 181 A HA -0.240 4.099 4.320 0.032 0.000 0.218 181 A C 2.554 180.022 177.584 -0.194 0.000 1.175 181 A CA 2.216 54.161 52.037 -0.154 0.000 0.628 181 A CB -0.706 18.171 19.000 -0.205 0.000 0.814 181 A HN 0.494 nan 8.150 nan 0.000 0.444 182 S N -1.115 114.440 115.700 -0.241 0.000 2.355 182 S HA -0.180 4.309 4.470 0.032 0.000 0.222 182 S C 2.201 176.758 174.600 -0.072 0.000 1.031 182 S CA 1.474 59.565 58.200 -0.180 0.000 0.993 182 S CB -0.359 62.757 63.200 -0.141 0.000 0.859 182 S HN 0.596 nan 8.310 nan 0.000 0.453 183 Q N 1.132 120.899 119.800 -0.054 0.000 2.050 183 Q HA -0.073 4.286 4.340 0.032 0.000 0.202 183 Q C 1.964 177.943 176.000 -0.035 0.000 0.980 183 Q CA 1.623 57.407 55.803 -0.031 0.000 0.840 183 Q CB -0.816 27.902 28.738 -0.034 0.000 0.898 183 Q HN 0.711 nan 8.270 nan 0.000 0.424 184 N N 0.367 119.034 118.700 -0.054 0.000 2.188 184 N HA -0.109 4.650 4.740 0.032 0.000 0.184 184 N C 1.764 177.235 175.510 -0.064 0.000 1.018 184 N CA 0.671 53.684 53.050 -0.062 0.000 0.858 184 N CB 0.051 38.501 38.487 -0.061 0.000 0.989 184 N HN 0.170 nan 8.380 nan 0.000 0.426 185 K N 0.969 121.331 120.400 -0.062 0.000 2.026 185 K HA -0.061 4.278 4.320 0.032 0.000 0.208 185 K C 2.223 178.811 176.600 -0.020 0.000 1.048 185 K CA 1.199 57.453 56.287 -0.055 0.000 0.929 185 K CB -0.153 32.309 32.500 -0.063 0.000 0.713 185 K HN 0.140 nan 8.250 nan 0.000 0.439 186 A N 1.587 124.431 122.820 0.040 0.000 1.902 186 A HA -0.242 4.096 4.320 0.032 0.000 0.217 186 A C 2.083 179.738 177.584 0.120 0.000 1.181 186 A CA 1.747 53.887 52.037 0.172 0.000 0.623 186 A CB -0.464 18.648 19.000 0.186 0.000 0.818 186 A HN 0.432 nan 8.150 nan 0.000 0.443 187 E N -0.156 120.043 120.200 -0.001 0.000 2.077 187 E HA -0.116 4.253 4.350 0.032 0.000 0.193 187 E C 2.148 178.658 176.600 -0.149 0.000 0.989 187 E CA 1.031 57.353 56.400 -0.131 0.000 0.800 187 E CB -0.267 29.287 29.700 -0.244 0.000 0.746 187 E HN 0.530 nan 8.360 nan 0.000 0.452 188 A N 1.248 123.996 122.820 -0.121 0.000 1.877 188 A HA -0.121 4.218 4.320 0.032 0.000 0.216 188 A C 2.409 179.900 177.584 -0.156 0.000 1.186 188 A CA 1.943 53.905 52.037 -0.126 0.000 0.620 188 A CB -0.847 18.090 19.000 -0.105 0.000 0.822 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 A N -0.907 121.791 122.820 -0.203 0.000 1.898 189 A HA -0.198 4.141 4.320 0.032 0.000 0.216 189 A C 2.215 179.523 177.584 -0.460 0.000 1.181 189 A CA 1.799 53.596 52.037 -0.400 0.000 0.620 189 A CB -0.577 18.051 19.000 -0.619 0.000 0.819 189 A HN 0.681 nan 8.150 nan 0.000 0.442 190 Q N -0.143 119.522 119.800 -0.224 0.000 2.050 190 Q HA -0.196 4.163 4.340 0.032 0.000 0.202 190 Q C 1.951 177.941 176.000 -0.017 0.000 0.980 190 Q CA 1.856 57.674 55.803 0.025 0.000 0.840 190 Q CB -0.140 28.765 28.738 0.277 0.000 0.898 190 Q HN 0.660 nan 8.270 nan 0.000 0.424 191 K N 0.103 120.468 120.400 -0.057 0.000 2.097 191 K HA -0.128 4.211 4.320 0.032 0.000 0.205 191 K C 1.536 178.099 176.600 -0.061 0.000 1.050 191 K CA 1.309 57.566 56.287 -0.050 0.000 0.938 191 K CB 0.061 32.513 32.500 -0.081 0.000 0.718 191 K HN 0.234 nan 8.250 nan 0.000 0.442 192 D N -0.675 119.665 120.400 -0.100 0.000 2.348 192 D HA -0.024 4.635 4.640 0.032 0.000 0.216 192 D C 1.034 177.277 176.300 -0.096 0.000 0.970 192 D CA 1.043 54.984 54.000 -0.098 0.000 0.889 192 D CB 0.372 41.099 40.800 -0.121 0.000 0.912 192 D HN 0.446 nan 8.370 nan 0.000 0.524 193 G N 0.617 109.353 108.800 -0.107 0.000 2.157 193 G HA2 -0.334 3.645 3.960 0.032 0.000 0.239 193 G HA3 -0.334 3.645 3.960 0.032 0.000 0.239 193 G C 1.160 175.984 174.900 -0.126 0.000 0.982 193 G CA 0.091 45.142 45.100 -0.081 0.000 0.650 193 G HN 0.314 nan 8.290 nan 0.000 0.527 194 R N -0.896 119.450 120.500 -0.258 0.000 2.285 194 R HA 0.121 4.480 4.340 0.032 0.000 0.213 194 R C 1.384 177.512 176.300 -0.285 0.000 1.068 194 R CA 1.066 56.981 56.100 -0.309 0.000 1.004 194 R CB -0.225 29.835 30.300 -0.400 0.000 0.873 194 R HN 0.438 nan 8.270 nan 0.000 0.467 195 F N 0.168 120.099 119.950 -0.033 0.000 2.727 195 F HA 0.149 4.693 4.527 0.028 0.000 0.302 195 F C 2.022 177.764 175.800 -0.096 0.000 1.097 195 F CA -0.075 57.893 58.000 -0.053 0.000 1.330 195 F CB -0.079 38.909 39.000 -0.021 0.000 1.084 195 F HN -0.137 nan 8.300 nan 0.000 0.578 196 K N 0.703 121.129 120.400 0.043 0.000 2.057 196 K HA -0.151 4.188 4.320 0.032 0.000 0.206 196 K C 1.419 177.951 176.600 -0.113 0.000 1.050 196 K CA 1.790 58.070 56.287 -0.011 0.000 0.935 196 K CB -0.043 32.447 32.500 -0.015 0.000 0.715 196 K HN 0.005 nan 8.250 nan 0.000 0.439 197 D N 1.047 121.329 120.400 -0.196 0.000 2.097 197 D HA -0.199 4.460 4.640 0.032 0.000 0.195 197 D C 1.894 177.682 176.300 -0.852 0.000 0.989 197 D CA 1.710 55.465 54.000 -0.407 0.000 0.827 197 D CB -0.159 40.426 40.800 -0.357 0.000 0.966 197 D HN 0.587 nan 8.370 nan 0.000 0.456 198 E N 0.570 120.226 120.200 -0.907 0.000 2.107 198 E HA -0.093 4.276 4.350 0.032 0.000 0.191 198 E C 0.883 177.305 176.600 -0.297 0.000 0.982 198 E CA 0.317 56.210 56.400 -0.845 0.000 0.809 198 E CB -0.126 29.382 29.700 -0.321 0.000 0.756 198 E HN 0.223 nan 8.360 nan 0.000 0.459 199 I N 2.651 123.126 120.570 -0.157 0.000 2.556 199 I HA 0.015 4.204 4.170 0.032 0.000 0.284 199 I C -0.098 175.996 176.117 -0.038 0.000 1.114 199 I CA -0.339 60.929 61.300 -0.052 0.000 1.418 199 I CB 1.437 39.440 38.000 0.005 0.000 1.394 199 I HN 0.005 nan 8.210 nan 0.000 0.552 200 V N 9.319 129.234 119.914 0.002 0.000 2.472 200 V HA 0.474 4.613 4.120 0.032 0.000 0.290 200 V C -2.216 173.922 176.094 0.073 0.000 1.037 200 V CA -2.012 60.304 62.300 0.027 0.000 0.908 200 V CB 1.803 33.646 31.823 0.033 0.000 0.985 200 V HN 0.522 nan 8.190 nan 0.000 0.454 201 P HA 0.250 nan 4.420 nan 0.000 0.271 201 P C -1.475 175.915 177.300 0.150 0.000 1.218 201 P CA 0.092 63.255 63.100 0.105 0.000 0.780 201 P CB 0.326 32.058 31.700 0.054 0.000 0.901 202 F N 3.235 123.225 119.950 0.066 0.000 2.467 202 F HA 0.427 4.966 4.527 0.019 0.000 0.336 202 F C -0.790 175.061 175.800 0.084 0.000 1.123 202 F CA -1.028 57.002 58.000 0.050 0.000 0.964 202 F CB 0.819 39.832 39.000 0.023 0.000 1.136 202 F HN 0.063 nan 8.300 nan 0.000 0.447 203 I N 7.478 127.643 120.570 -0.675 0.000 2.312 203 I HA 0.202 4.391 4.170 0.032 0.000 0.291 203 I C -0.347 175.447 176.117 -0.538 0.000 1.031 203 I CA -0.663 60.380 61.300 -0.428 0.000 1.293 203 I CB 0.834 38.639 38.000 -0.325 0.000 1.403 203 I HN 0.225 nan 8.210 nan 0.000 0.484 204 V N 7.780 127.650 119.914 -0.073 0.000 2.385 204 V HA 0.190 4.329 4.120 0.032 0.000 0.269 204 V C 0.686 176.792 176.094 0.020 0.000 1.043 204 V CA -0.889 61.479 62.300 0.115 0.000 0.906 204 V CB 0.574 32.556 31.823 0.266 0.000 0.995 204 V HN 0.541 nan 8.190 nan 0.000 0.467 205 K N 3.883 124.284 120.400 0.001 0.000 2.298 205 K HA 0.584 4.923 4.320 0.032 0.000 0.280 205 K C 0.308 176.917 176.600 0.015 0.000 1.032 205 K CA 0.017 56.297 56.287 -0.011 0.000 0.958 205 K CB 1.640 34.127 32.500 -0.021 0.000 0.978 205 K HN 0.855 nan 8.250 nan 0.000 0.472 206 G N 1.727 110.530 108.800 0.006 0.000 2.706 206 G HA2 0.221 4.200 3.960 0.032 0.000 0.297 206 G HA3 0.221 4.200 3.960 0.032 0.000 0.297 206 G C 0.809 175.710 174.900 0.003 0.000 1.403 206 G CA -0.778 44.328 45.100 0.010 0.000 0.954 206 G HN 0.456 nan 8.290 nan 0.000 0.500 207 R N 1.438 121.940 120.500 0.004 0.000 2.143 207 R HA -0.187 4.172 4.340 0.032 0.000 0.239 207 R C 0.939 177.238 176.300 -0.001 0.000 1.126 207 R CA 1.833 57.934 56.100 0.001 0.000 0.927 207 R CB -1.039 29.262 30.300 0.002 0.000 0.860 207 R HN 0.571 nan 8.270 nan 0.000 0.433 208 K N 0.757 121.156 120.400 -0.001 0.000 2.997 208 K HA 0.472 4.811 4.320 0.032 0.000 0.249 208 K C -0.359 176.239 176.600 -0.004 0.000 1.284 208 K CA 0.113 56.398 56.287 -0.003 0.000 1.245 208 K CB 0.339 32.838 32.500 -0.003 0.000 1.670 208 K HN 0.585 nan 8.250 nan 0.000 0.385 209 G N 1.481 110.278 108.800 -0.005 0.000 2.653 209 G HA2 -0.084 3.895 3.960 0.032 0.000 0.656 209 G HA3 -0.084 3.895 3.960 0.032 0.000 0.656 209 G C -1.857 173.039 174.900 -0.006 0.000 1.419 209 G CA -1.096 44.000 45.100 -0.006 0.000 0.862 209 G HN 0.271 nan 8.290 nan 0.000 0.639 210 D N 0.408 120.801 120.400 -0.012 0.000 2.255 210 D HA 0.648 5.307 4.640 0.032 0.000 0.249 210 D C 0.599 176.893 176.300 -0.010 0.000 1.078 210 D CA 0.188 54.178 54.000 -0.017 0.000 0.896 210 D CB 1.579 42.358 40.800 -0.034 0.000 1.194 210 D HN 0.474 nan 8.370 nan 0.000 0.429 211 I N 1.109 121.679 120.570 0.001 0.000 2.436 211 I HA 0.169 4.358 4.170 0.032 0.000 0.289 211 I C -0.016 176.116 176.117 0.025 0.000 1.010 211 I CA -0.589 60.719 61.300 0.013 0.000 1.098 211 I CB 1.972 39.986 38.000 0.022 0.000 1.266 211 I HN 0.037 nan 8.210 nan 0.000 0.434 212 T N 5.717 120.282 114.554 0.019 0.000 2.743 212 T HA 0.357 4.725 4.350 0.032 0.000 0.293 212 T C -0.111 174.632 174.700 0.071 0.000 0.945 212 T CA -0.350 61.770 62.100 0.035 0.000 1.030 212 T CB 1.044 69.919 68.868 0.013 0.000 0.912 212 T HN 0.181 nan 8.240 nan 0.000 0.483 213 V N 4.806 124.810 119.914 0.150 0.000 2.357 213 V HA 0.361 4.500 4.120 0.032 0.000 0.284 213 V C 0.158 176.355 176.094 0.171 0.000 1.018 213 V CA -0.698 61.693 62.300 0.150 0.000 0.841 213 V CB 1.311 33.261 31.823 0.212 0.000 0.991 213 V HN 1.021 nan 8.190 nan 0.000 0.437 214 D N 2.738 123.197 120.400 0.098 0.000 2.594 214 D HA 0.372 5.031 4.640 0.032 0.000 0.256 214 D C 0.018 176.361 176.300 0.071 0.000 1.393 214 D CA 0.102 54.157 54.000 0.092 0.000 0.797 214 D CB 0.893 41.734 40.800 0.068 0.000 1.110 214 D HN 0.538 nan 8.370 nan 0.000 0.495 215 A N 0.191 123.043 122.820 0.053 0.000 2.371 215 A HA 0.482 4.821 4.320 0.032 0.000 0.311 215 A C -0.777 176.817 177.584 0.017 0.000 1.068 215 A CA -0.764 51.303 52.037 0.048 0.000 0.744 215 A CB 1.131 20.158 19.000 0.044 0.000 1.239 215 A HN -0.011 nan 8.150 nan 0.000 0.435 216 D N 2.408 122.815 120.400 0.012 0.000 2.356 216 D HA 0.026 4.685 4.640 0.032 0.000 0.272 216 D C 1.165 177.472 176.300 0.011 0.000 1.337 216 D CA 0.578 54.565 54.000 -0.022 0.000 0.970 216 D CB 0.775 41.507 40.800 -0.113 0.000 1.092 216 D HN 0.790 nan 8.370 nan 0.000 0.516 217 E N 1.794 121.988 120.200 -0.010 0.000 2.502 217 E HA -0.182 4.187 4.350 0.032 0.000 0.194 217 E C 1.108 177.741 176.600 0.055 0.000 1.062 217 E CA 0.219 56.609 56.400 -0.016 0.000 0.867 217 E CB -0.040 29.614 29.700 -0.076 0.000 0.888 217 E HN 0.437 nan 8.360 nan 0.000 0.510 218 Y N 1.620 121.891 120.300 -0.049 0.000 2.490 218 Y HA 0.243 4.812 4.550 0.031 0.000 0.285 218 Y C 0.572 176.474 175.900 0.004 0.000 1.117 218 Y CA -0.597 57.489 58.100 -0.024 0.000 1.262 218 Y CB 0.327 38.775 38.460 -0.020 0.000 1.043 218 Y HN -0.081 nan 8.280 nan 0.000 0.553 219 I N 3.113 123.698 120.570 0.025 0.000 2.662 219 I HA -0.066 4.123 4.170 0.032 0.000 0.285 219 I C 0.316 176.455 176.117 0.037 0.000 1.161 219 I CA 0.552 61.871 61.300 0.032 0.000 1.415 219 I CB 0.216 38.316 38.000 0.166 0.000 1.385 219 I HN 0.030 nan 8.210 nan 0.000 0.552 220 R N 5.072 125.560 120.500 -0.020 0.000 2.438 220 R HA 0.278 4.637 4.340 0.032 0.000 0.287 220 R C -0.735 175.702 176.300 0.229 0.000 1.077 220 R CA -0.609 55.505 56.100 0.024 0.000 1.034 220 R CB 0.514 30.776 30.300 -0.063 0.000 0.993 220 R HN 0.438 nan 8.270 nan 0.000 0.459 221 H N 0.293 119.336 119.070 -0.044 0.000 2.488 221 H HA 0.255 4.830 4.556 0.031 0.000 0.322 221 H C 1.000 176.311 175.328 -0.028 0.000 1.078 221 H CA -0.253 55.779 56.048 -0.028 0.000 1.260 221 H CB 1.774 31.525 29.762 -0.018 0.000 1.425 221 H HN 0.902 nan 8.280 nan 0.000 0.471 222 G N 2.052 110.879 108.800 0.044 0.000 2.137 222 G HA2 -0.183 3.796 3.960 0.032 0.000 0.237 222 G HA3 -0.183 3.796 3.960 0.032 0.000 0.237 222 G C 0.469 175.372 174.900 0.006 0.000 1.002 222 G CA -0.053 45.056 45.100 0.015 0.000 0.702 222 G HN 0.922 nan 8.290 nan 0.000 0.515 223 A N 0.535 123.355 122.820 0.000 0.000 2.567 223 A HA 0.561 4.900 4.320 0.032 0.000 0.240 223 A C 1.075 178.655 177.584 -0.008 0.000 1.053 223 A CA 1.475 53.508 52.037 -0.008 0.000 0.755 223 A CB 0.081 19.071 19.000 -0.017 0.000 0.978 223 A HN 1.951 nan 8.150 nan 0.000 0.507 224 T N 1.110 115.661 114.554 -0.004 0.000 2.867 224 T HA 0.420 4.789 4.350 0.032 0.000 0.282 224 T C 0.884 175.585 174.700 0.003 0.000 1.000 224 T CA -0.596 61.503 62.100 -0.001 0.000 1.042 224 T CB 1.114 69.982 68.868 -0.000 0.000 0.973 224 T HN 0.625 nan 8.240 nan 0.000 0.465 225 L N 1.628 122.854 121.223 0.005 0.000 2.079 225 L HA 0.005 4.364 4.340 0.032 0.000 0.210 225 L C 1.773 178.651 176.870 0.012 0.000 1.081 225 L CA 1.966 56.813 54.840 0.012 0.000 0.752 225 L CB -0.972 41.095 42.059 0.013 0.000 0.896 225 L HN 0.760 nan 8.230 nan 0.000 0.433 226 D N -0.774 119.631 120.400 0.008 0.000 2.092 226 D HA -0.184 4.475 4.640 0.032 0.000 0.193 226 D C 2.443 178.747 176.300 0.008 0.000 0.994 226 D CA 1.802 55.806 54.000 0.008 0.000 0.828 226 D CB -0.333 40.470 40.800 0.005 0.000 0.963 226 D HN 0.562 nan 8.370 nan 0.000 0.450 227 S N -0.020 115.684 115.700 0.005 0.000 2.382 227 S HA -0.212 4.277 4.470 0.032 0.000 0.228 227 S C 2.020 176.624 174.600 0.008 0.000 1.027 227 S CA 1.234 59.437 58.200 0.004 0.000 0.991 227 S CB -0.408 62.792 63.200 0.001 0.000 0.823 227 S HN 0.154 nan 8.310 nan 0.000 0.469 228 M N 2.773 122.380 119.600 0.012 0.000 2.108 228 M HA 0.096 4.595 4.480 0.032 0.000 0.261 228 M C 2.159 178.472 176.300 0.023 0.000 1.066 228 M CA 1.718 57.030 55.300 0.020 0.000 1.107 228 M CB -0.857 31.759 32.600 0.027 0.000 1.356 228 M HN 0.411 nan 8.290 nan 0.000 0.406 229 A N -0.821 122.011 122.820 0.020 0.000 2.121 229 A HA -0.115 4.224 4.320 0.032 0.000 0.218 229 A C 2.048 179.641 177.584 0.014 0.000 1.154 229 A CA 1.423 53.472 52.037 0.020 0.000 0.679 229 A CB -0.626 18.385 19.000 0.018 0.000 0.795 229 A HN 0.602 nan 8.150 nan 0.000 0.458 230 K N -0.625 119.782 120.400 0.011 0.000 2.393 230 K HA 0.262 4.601 4.320 0.032 0.000 0.193 230 K C -0.158 176.444 176.600 0.004 0.000 1.026 230 K CA -0.227 56.064 56.287 0.006 0.000 1.064 230 K CB -0.030 32.472 32.500 0.004 0.000 0.833 230 K HN 0.432 nan 8.250 nan 0.000 0.521 231 L N 1.606 122.833 121.223 0.006 0.000 2.467 231 L HA 0.120 4.479 4.340 0.032 0.000 0.270 231 L C 0.492 177.360 176.870 -0.004 0.000 1.205 231 L CA -0.155 54.686 54.840 0.001 0.000 0.828 231 L CB 0.358 42.421 42.059 0.006 0.000 1.101 231 L HN 0.020 nan 8.230 nan 0.000 0.479 232 R N 1.830 122.320 120.500 -0.017 0.000 2.457 232 R HA 0.334 4.693 4.340 0.032 0.000 0.284 232 R C -2.277 174.000 176.300 -0.038 0.000 1.024 232 R CA -1.781 54.304 56.100 -0.024 0.000 1.025 232 R CB 0.622 30.903 30.300 -0.032 0.000 1.063 232 R HN 0.327 nan 8.270 nan 0.000 0.493 233 P HA -0.070 nan 4.420 nan 0.000 0.261 233 P C -0.408 176.825 177.300 -0.112 0.000 1.183 233 P CA 0.465 63.547 63.100 -0.031 0.000 0.761 233 P CB 0.809 32.504 31.700 -0.008 0.000 0.785 234 A N 2.275 124.964 122.820 -0.219 0.000 2.132 234 A HA 0.093 4.432 4.320 0.032 0.000 0.213 234 A C 0.896 177.998 177.584 -0.804 0.000 1.154 234 A CA 0.885 52.583 52.037 -0.566 0.000 0.753 234 A CB -0.656 17.850 19.000 -0.824 0.000 0.826 234 A HN 0.510 nan 8.150 nan 0.000 0.469 235 F N -1.305 118.595 119.950 -0.083 0.000 2.831 235 F HA 0.312 4.857 4.527 0.031 0.000 0.334 235 F C -0.025 175.729 175.800 -0.077 0.000 1.071 235 F CA -0.526 57.414 58.000 -0.099 0.000 1.172 235 F CB 0.952 39.865 39.000 -0.144 0.000 1.054 235 F HN 0.063 nan 8.300 nan 0.000 0.572 236 D N -0.209 120.234 120.400 0.072 0.000 2.966 236 D HA 0.202 4.861 4.640 0.032 0.000 0.222 236 D C 0.555 176.860 176.300 0.008 0.000 1.292 236 D CA -0.169 53.850 54.000 0.032 0.000 0.907 236 D CB 1.827 42.638 40.800 0.018 0.000 1.621 236 D HN -0.304 nan 8.370 nan 0.000 0.557 237 K N 1.293 121.694 120.400 0.003 0.000 2.160 237 K HA -0.143 4.196 4.320 0.032 0.000 0.206 237 K C 1.178 177.778 176.600 -0.001 0.000 1.047 237 K CA 1.374 57.659 56.287 -0.003 0.000 0.930 237 K CB 0.005 32.505 32.500 -0.000 0.000 0.720 237 K HN 0.640 nan 8.250 nan 0.000 0.450 238 E N -0.829 119.371 120.200 0.001 0.000 2.496 238 E HA 0.219 4.588 4.350 0.032 0.000 0.202 238 E C 0.586 177.187 176.600 0.001 0.000 1.021 238 E CA -0.354 56.047 56.400 0.001 0.000 1.015 238 E CB 0.257 29.957 29.700 0.000 0.000 1.102 238 E HN 0.102 nan 8.360 nan 0.000 0.452 239 G N 0.017 108.820 108.800 0.005 0.000 2.510 239 G HA2 0.225 4.204 3.960 0.032 0.000 0.280 239 G HA3 0.225 4.204 3.960 0.032 0.000 0.280 239 G C 0.282 175.191 174.900 0.015 0.000 1.386 239 G CA 0.266 45.371 45.100 0.009 0.000 1.047 239 G HN 0.125 nan 8.290 nan 0.000 0.527 240 T N -2.254 112.314 114.554 0.023 0.000 3.028 240 T HA 0.168 4.537 4.350 0.032 0.000 0.262 240 T C 0.228 174.961 174.700 0.055 0.000 0.916 240 T CA 0.022 62.141 62.100 0.030 0.000 0.873 240 T CB 0.095 68.975 68.868 0.020 0.000 1.232 240 T HN 0.233 nan 8.240 nan 0.000 0.529 241 V N 4.002 123.962 119.914 0.077 0.000 2.530 241 V HA 0.576 4.715 4.120 0.032 0.000 0.282 241 V C 0.734 176.936 176.094 0.180 0.000 1.048 241 V CA -0.041 62.349 62.300 0.150 0.000 0.997 241 V CB 0.839 32.754 31.823 0.153 0.000 0.987 241 V HN 0.673 nan 8.190 nan 0.000 0.477 242 T N 1.510 116.165 114.554 0.169 0.000 2.864 242 T HA 0.673 5.042 4.350 0.032 0.000 0.289 242 T C 1.059 175.830 174.700 0.118 0.000 1.082 242 T CA -0.068 62.084 62.100 0.088 0.000 1.009 242 T CB 1.945 70.845 68.868 0.053 0.000 1.234 242 T HN 0.643 nan 8.240 nan 0.000 0.526 243 A N 0.316 123.158 122.820 0.038 0.000 1.978 243 A HA 0.159 4.498 4.320 0.032 0.000 0.220 243 A C 2.259 179.898 177.584 0.092 0.000 1.170 243 A CA 2.103 54.176 52.037 0.060 0.000 0.636 243 A CB -1.597 17.412 19.000 0.015 0.000 0.810 243 A HN 1.167 nan 8.150 nan 0.000 0.448 244 G N 0.469 109.314 108.800 0.075 0.000 2.408 244 G HA2 -0.153 3.826 3.960 0.032 0.000 0.215 244 G HA3 -0.153 3.826 3.960 0.032 0.000 0.215 244 G C 1.013 175.972 174.900 0.099 0.000 1.156 244 G CA 1.012 46.152 45.100 0.067 0.000 0.793 244 G HN 0.779 nan 8.290 nan 0.000 0.535 245 N N 0.087 118.868 118.700 0.135 0.000 2.235 245 N HA 0.481 5.240 4.740 0.032 0.000 0.209 245 N C 0.250 175.886 175.510 0.210 0.000 1.122 245 N CA 0.194 53.345 53.050 0.169 0.000 0.845 245 N CB 0.527 39.110 38.487 0.161 0.000 1.004 245 N HN 0.291 nan 8.380 nan 0.000 0.499 246 A N 0.078 123.021 122.820 0.205 0.000 2.330 246 A HA 0.727 5.066 4.320 0.032 0.000 0.329 246 A C 0.361 177.960 177.584 0.025 0.000 1.135 246 A CA -0.577 51.552 52.037 0.153 0.000 0.817 246 A CB 0.760 19.969 19.000 0.348 0.000 1.269 246 A HN 0.365 nan 8.150 nan 0.000 0.469 247 S N 0.367 115.962 115.700 -0.175 0.000 2.617 247 S HA 0.585 5.074 4.470 0.032 0.000 0.259 247 S C 0.617 175.206 174.600 -0.019 0.000 1.301 247 S CA 0.021 58.181 58.200 -0.066 0.000 0.984 247 S CB 0.661 63.762 63.200 -0.165 0.000 0.954 247 S HN 1.483 nan 8.310 nan 0.000 0.572 248 G N -0.670 108.109 108.800 -0.035 0.000 2.613 248 G HA2 0.591 4.570 3.960 0.032 0.000 0.303 248 G HA3 0.591 4.570 3.960 0.032 0.000 0.303 248 G C -0.910 173.817 174.900 -0.288 0.000 1.312 248 G CA -1.309 43.671 45.100 -0.199 0.000 1.036 248 G HN 0.736 nan 8.290 nan 0.000 0.513 249 L N 0.608 121.629 121.223 -0.337 0.000 2.275 249 L HA 0.480 4.839 4.340 0.032 0.000 0.288 249 L C -0.352 176.388 176.870 -0.216 0.000 1.046 249 L CA -0.591 54.051 54.840 -0.330 0.000 0.805 249 L CB 1.327 42.978 42.059 -0.679 0.000 1.193 249 L HN 0.491 nan 8.230 nan 0.000 0.426 250 N N 0.899 119.532 118.700 -0.112 0.000 2.825 250 N HA 0.512 5.271 4.740 0.032 0.000 0.253 250 N C -1.889 173.631 175.510 0.017 0.000 1.426 250 N CA -0.902 52.103 53.050 -0.075 0.000 0.851 250 N CB 1.859 40.226 38.487 -0.201 0.000 1.470 250 N HN 0.408 nan 8.380 nan 0.000 0.517 251 D N -0.468 119.967 120.400 0.058 0.000 2.646 251 D HA 0.756 5.415 4.640 0.032 0.000 0.245 251 D C -0.350 176.003 176.300 0.088 0.000 1.099 251 D CA -0.246 53.807 54.000 0.089 0.000 0.849 251 D CB 1.929 42.847 40.800 0.196 0.000 1.448 251 D HN 0.665 nan 8.370 nan 0.000 0.489 252 G N -0.596 108.170 108.800 -0.058 0.000 2.338 252 G HA2 0.625 4.604 3.960 0.032 0.000 0.295 252 G HA3 0.625 4.604 3.960 0.032 0.000 0.295 252 G C -1.920 172.875 174.900 -0.175 0.000 1.461 252 G CA -0.292 44.730 45.100 -0.130 0.000 0.817 252 G HN 0.590 nan 8.290 nan 0.000 0.556 253 A N -1.081 121.624 122.820 -0.191 0.000 2.515 253 A HA 1.139 5.478 4.320 0.032 0.000 0.296 253 A C -0.236 177.292 177.584 -0.094 0.000 1.094 253 A CA 0.094 52.045 52.037 -0.144 0.000 0.718 253 A CB 1.743 20.640 19.000 -0.172 0.000 1.307 253 A HN 2.603 nan 8.150 nan 0.000 0.408 254 A N -0.440 122.339 122.820 -0.067 0.000 2.566 254 A HA 0.967 5.306 4.320 0.032 0.000 0.297 254 A C -0.536 177.028 177.584 -0.032 0.000 1.059 254 A CA 0.174 52.190 52.037 -0.034 0.000 0.691 254 A CB 1.089 20.077 19.000 -0.021 0.000 1.282 254 A HN 2.672 nan 8.150 nan 0.000 0.401 255 A N 0.076 122.891 122.820 -0.009 0.000 2.602 255 A HA 1.051 5.390 4.320 0.032 0.000 0.290 255 A C -0.586 177.001 177.584 0.005 0.000 1.114 255 A CA -0.057 51.969 52.037 -0.019 0.000 0.683 255 A CB 1.061 20.042 19.000 -0.032 0.000 1.281 255 A HN 2.658 nan 8.150 nan 0.000 0.416 256 A N -0.248 122.563 122.820 -0.015 0.000 2.475 256 A HA 0.718 5.057 4.320 0.032 0.000 0.301 256 A C -1.500 176.072 177.584 -0.021 0.000 1.059 256 A CA -0.442 51.589 52.037 -0.010 0.000 0.710 256 A CB 1.356 20.342 19.000 -0.023 0.000 1.288 256 A HN 1.929 nan 8.150 nan 0.000 0.408 257 L N 2.377 123.593 121.223 -0.012 0.000 2.282 257 L HA 0.723 5.082 4.340 0.032 0.000 0.288 257 L C -1.126 175.733 176.870 -0.018 0.000 1.033 257 L CA -0.121 54.710 54.840 -0.014 0.000 0.807 257 L CB 0.655 42.713 42.059 -0.002 0.000 1.209 257 L HN 0.603 nan 8.230 nan 0.000 0.423 258 L N 6.639 127.849 121.223 -0.022 0.000 2.334 258 L HA 0.756 5.115 4.340 0.032 0.000 0.273 258 L C -0.085 176.779 176.870 -0.011 0.000 1.013 258 L CA -0.614 54.214 54.840 -0.020 0.000 0.816 258 L CB 1.763 43.804 42.059 -0.029 0.000 1.278 258 L HN 0.812 nan 8.230 nan 0.000 0.431 259 M N -0.042 119.554 119.600 -0.007 0.000 2.833 259 M HA 0.490 4.989 4.480 0.032 0.000 0.270 259 M C -0.639 175.662 176.300 0.001 0.000 1.209 259 M CA -0.789 54.511 55.300 -0.001 0.000 0.826 259 M CB 2.037 34.638 32.600 0.001 0.000 1.657 259 M HN 0.468 nan 8.290 nan 0.000 0.492 260 S N -0.419 115.284 115.700 0.005 0.000 2.584 260 S HA 0.120 4.609 4.470 0.032 0.000 0.270 260 S C 0.672 175.276 174.600 0.007 0.000 1.346 260 S CA 0.430 58.634 58.200 0.007 0.000 1.018 260 S CB 1.163 64.369 63.200 0.009 0.000 0.899 260 S HN 0.965 nan 8.310 nan 0.000 0.542 261 E N 1.520 121.725 120.200 0.010 0.000 2.160 261 E HA -0.164 4.205 4.350 0.032 0.000 0.195 261 E C 2.040 178.646 176.600 0.010 0.000 0.991 261 E CA 1.208 57.614 56.400 0.010 0.000 0.810 261 E CB -0.537 29.171 29.700 0.014 0.000 0.742 261 E HN 0.850 nan 8.360 nan 0.000 0.466 262 A N 0.786 123.612 122.820 0.010 0.000 1.897 262 A HA -0.191 4.148 4.320 0.032 0.000 0.215 262 A C 2.006 179.595 177.584 0.008 0.000 1.181 262 A CA 1.558 53.601 52.037 0.009 0.000 0.620 262 A CB -0.493 18.513 19.000 0.010 0.000 0.821 262 A HN 0.340 nan 8.150 nan 0.000 0.443 263 E N 0.293 120.497 120.200 0.008 0.000 2.058 263 E HA -0.113 4.256 4.350 0.032 0.000 0.194 263 E C 2.025 178.628 176.600 0.006 0.000 0.997 263 E CA 1.608 58.013 56.400 0.007 0.000 0.801 263 E CB -0.391 29.312 29.700 0.006 0.000 0.746 263 E HN 0.479 nan 8.360 nan 0.000 0.450 264 A N 0.170 122.994 122.820 0.005 0.000 1.883 264 A HA -0.241 4.098 4.320 0.032 0.000 0.217 264 A C 2.431 180.018 177.584 0.006 0.000 1.186 264 A CA 2.169 54.208 52.037 0.005 0.000 0.624 264 A CB -1.204 17.798 19.000 0.003 0.000 0.822 264 A HN 0.371 nan 8.150 nan 0.000 0.444 265 S N -0.623 115.081 115.700 0.007 0.000 2.368 265 S HA -0.206 4.283 4.470 0.032 0.000 0.225 265 S C 2.180 176.784 174.600 0.007 0.000 1.030 265 S CA 1.450 59.654 58.200 0.007 0.000 0.999 265 S CB -0.399 62.806 63.200 0.008 0.000 0.844 265 S HN 0.607 nan 8.310 nan 0.000 0.459 266 R N 0.267 120.771 120.500 0.007 0.000 2.091 266 R HA -0.007 4.352 4.340 0.032 0.000 0.238 266 R C 2.467 178.771 176.300 0.007 0.000 1.136 266 R CA 1.647 57.751 56.100 0.007 0.000 0.959 266 R CB -0.276 30.028 30.300 0.007 0.000 0.856 266 R HN 0.414 nan 8.270 nan 0.000 0.437 267 R N -0.650 119.854 120.500 0.007 0.000 2.299 267 R HA 0.059 4.418 4.340 0.032 0.000 0.197 267 R C 0.980 177.284 176.300 0.007 0.000 0.971 267 R CA 0.547 56.651 56.100 0.007 0.000 1.030 267 R CB 0.375 30.679 30.300 0.007 0.000 0.932 267 R HN 0.396 nan 8.270 nan 0.000 0.477 268 G N 1.513 110.317 108.800 0.007 0.000 2.176 268 G HA2 -0.283 3.696 3.960 0.032 0.000 0.252 268 G HA3 -0.283 3.696 3.960 0.032 0.000 0.252 268 G C 0.078 174.983 174.900 0.007 0.000 1.024 268 G CA -0.151 44.953 45.100 0.007 0.000 0.755 268 G HN 0.244 nan 8.290 nan 0.000 0.507 269 I N 0.094 120.667 120.570 0.007 0.000 2.474 269 I HA 0.257 4.446 4.170 0.032 0.000 0.287 269 I C 0.725 176.844 176.117 0.003 0.000 1.048 269 I CA -0.522 60.782 61.300 0.006 0.000 1.383 269 I CB 1.385 39.388 38.000 0.005 0.000 1.412 269 I HN 0.110 nan 8.210 nan 0.000 0.531 270 Q N 9.076 128.878 119.800 0.003 0.000 2.441 270 Q HA 0.364 4.723 4.340 0.032 0.000 0.234 270 Q C -2.455 173.538 176.000 -0.013 0.000 1.078 270 Q CA -1.995 53.806 55.803 -0.002 0.000 0.907 270 Q CB 0.550 29.289 28.738 0.001 0.000 1.269 270 Q HN 0.212 nan 8.270 nan 0.000 0.502 271 P HA 0.028 nan 4.420 nan 0.000 0.274 271 P C 0.117 177.385 177.300 -0.053 0.000 1.237 271 P CA -0.530 62.553 63.100 -0.030 0.000 0.793 271 P CB 0.773 32.462 31.700 -0.019 0.000 0.977 272 L N 0.241 121.409 121.223 -0.091 0.000 2.362 272 L HA 0.223 4.582 4.340 0.032 0.000 0.219 272 L C 1.262 178.079 176.870 -0.089 0.000 1.134 272 L CA 1.316 56.070 54.840 -0.143 0.000 0.807 272 L CB -1.537 40.372 42.059 -0.250 0.000 0.927 272 L HN 0.722 nan 8.230 nan 0.000 0.447 273 G N -1.390 107.381 108.800 -0.048 0.000 2.340 273 G HA2 0.220 4.199 3.960 0.032 0.000 0.298 273 G HA3 0.220 4.199 3.960 0.032 0.000 0.298 273 G C -1.263 173.641 174.900 0.006 0.000 1.498 273 G CA -0.980 44.114 45.100 -0.010 0.000 0.847 273 G HN -0.088 nan 8.290 nan 0.000 0.594 274 R N 0.569 121.089 120.500 0.033 0.000 2.265 274 R HA 0.522 4.881 4.340 0.032 0.000 0.319 274 R C -0.006 176.320 176.300 0.042 0.000 1.006 274 R CA -0.740 55.382 56.100 0.038 0.000 0.880 274 R CB 0.501 30.834 30.300 0.055 0.000 1.077 274 R HN 0.422 nan 8.270 nan 0.000 0.454 275 I N 6.156 126.741 120.570 0.026 0.000 2.483 275 I HA -0.064 4.125 4.170 0.032 0.000 0.291 275 I C 1.423 177.547 176.117 0.012 0.000 1.112 275 I CA 0.026 61.340 61.300 0.024 0.000 1.350 275 I CB 1.339 39.351 38.000 0.020 0.000 1.419 275 I HN 0.566 nan 8.210 nan 0.000 0.523 276 V N 4.603 124.497 119.914 -0.034 0.000 3.307 276 V HA 0.163 4.302 4.120 0.032 0.000 0.253 276 V C 0.693 176.702 176.094 -0.142 0.000 1.149 276 V CA 1.295 63.532 62.300 -0.105 0.000 1.112 276 V CB 0.264 31.986 31.823 -0.168 0.000 0.777 276 V HN 0.826 nan 8.190 nan 0.000 0.464 277 S N -0.603 115.032 115.700 -0.108 0.000 2.615 277 S HA 0.585 5.074 4.470 0.032 0.000 0.268 277 S C -1.471 173.193 174.600 0.108 0.000 1.146 277 S CA -0.257 57.912 58.200 -0.051 0.000 0.818 277 S CB 1.229 64.299 63.200 -0.217 0.000 1.111 277 S HN 1.316 nan 8.310 nan 0.000 0.465 278 W N 0.385 121.639 121.300 -0.076 0.000 3.074 278 W HA 0.842 5.525 4.660 0.038 0.000 0.332 278 W C -1.727 174.777 176.519 -0.025 0.000 1.253 278 W CA -0.804 56.518 57.345 -0.040 0.000 1.180 278 W CB 0.965 30.412 29.460 -0.021 0.000 1.445 278 W HN 1.501 nan 8.180 nan 0.000 0.573 279 A N 1.209 123.899 122.820 -0.217 0.000 2.594 279 A HA 0.711 5.050 4.320 0.032 0.000 0.295 279 A C -1.577 175.940 177.584 -0.112 0.000 1.071 279 A CA -0.493 51.224 52.037 -0.532 0.000 0.685 279 A CB 1.788 20.602 19.000 -0.311 0.000 1.285 279 A HN 0.773 nan 8.150 nan 0.000 0.405 280 T N 0.289 114.744 114.554 -0.164 0.000 2.916 280 T HA 0.667 5.036 4.350 0.032 0.000 0.298 280 T C -1.544 173.158 174.700 0.004 0.000 1.031 280 T CA -0.273 61.872 62.100 0.075 0.000 0.993 280 T CB 1.089 70.126 68.868 0.281 0.000 1.045 280 T HN 1.220 nan 8.240 nan 0.000 0.454 281 V N 2.726 122.657 119.914 0.029 0.000 3.087 281 V HA 0.821 4.960 4.120 0.032 0.000 0.306 281 V C 0.657 176.770 176.094 0.032 0.000 1.187 281 V CA -0.871 61.436 62.300 0.012 0.000 0.999 281 V CB 2.277 34.096 31.823 -0.006 0.000 1.049 281 V HN 1.078 nan 8.190 nan 0.000 0.431 282 G N 0.879 109.694 108.800 0.025 0.000 2.412 282 G HA2 0.747 4.726 3.960 0.032 0.000 0.318 282 G HA3 0.747 4.726 3.960 0.032 0.000 0.318 282 G C -0.544 174.371 174.900 0.025 0.000 1.146 282 G CA -0.100 45.019 45.100 0.030 0.000 0.882 282 G HN 1.208 nan 8.290 nan 0.000 0.501 283 V N -1.727 118.207 119.914 0.032 0.000 3.105 283 V HA 0.615 4.754 4.120 0.032 0.000 0.311 283 V C -0.526 175.586 176.094 0.030 0.000 1.287 283 V CA -1.251 61.068 62.300 0.031 0.000 1.066 283 V CB 1.683 33.532 31.823 0.043 0.000 1.105 283 V HN 0.583 nan 8.190 nan 0.000 0.462 284 D N 1.066 121.486 120.400 0.033 0.000 2.425 284 D HA 0.271 4.930 4.640 0.032 0.000 0.247 284 D C -1.768 174.569 176.300 0.062 0.000 1.147 284 D CA -1.224 52.797 54.000 0.036 0.000 0.879 284 D CB 1.986 42.806 40.800 0.033 0.000 1.179 284 D HN 0.367 nan 8.370 nan 0.000 0.456 285 P HA -0.134 nan 4.420 nan 0.000 0.218 285 P C 0.935 178.313 177.300 0.131 0.000 1.148 285 P CA 1.380 64.587 63.100 0.178 0.000 0.822 285 P CB 0.234 32.138 31.700 0.340 0.000 0.784 286 K N -0.474 119.938 120.400 0.020 0.000 2.281 286 K HA -0.042 4.297 4.320 0.032 0.000 0.203 286 K C 0.841 177.424 176.600 -0.028 0.000 1.046 286 K CA 1.276 57.510 56.287 -0.088 0.000 0.938 286 K CB -0.279 32.073 32.500 -0.247 0.000 0.737 286 K HN 0.185 nan 8.250 nan 0.000 0.458 287 V N -1.112 118.806 119.914 0.007 0.000 2.647 287 V HA 0.151 4.290 4.120 0.032 0.000 0.305 287 V C 0.775 176.884 176.094 0.025 0.000 1.162 287 V CA -0.650 61.656 62.300 0.010 0.000 1.248 287 V CB 0.212 32.064 31.823 0.049 0.000 1.508 287 V HN 0.105 nan 8.190 nan 0.000 0.647 288 M N 0.654 120.276 119.600 0.037 0.000 2.279 288 M HA 0.237 4.736 4.480 0.032 0.000 0.264 288 M C 1.796 178.121 176.300 0.042 0.000 1.062 288 M CA 2.460 57.794 55.300 0.057 0.000 1.099 288 M CB -1.287 31.363 32.600 0.084 0.000 1.394 288 M HN 0.332 nan 8.290 nan 0.000 0.426 289 G N 0.232 109.044 108.800 0.019 0.000 2.501 289 G HA2 -0.179 3.800 3.960 0.032 0.000 0.220 289 G HA3 -0.179 3.800 3.960 0.032 0.000 0.220 289 G C 1.546 176.426 174.900 -0.034 0.000 1.114 289 G CA 1.292 46.396 45.100 0.008 0.000 0.757 289 G HN 0.715 nan 8.290 nan 0.000 0.559 290 T N -2.343 112.194 114.554 -0.028 0.000 3.129 290 T HA 0.244 4.612 4.350 0.032 0.000 0.251 290 T C 2.313 177.018 174.700 0.009 0.000 1.117 290 T CA 0.968 63.048 62.100 -0.033 0.000 1.034 290 T CB 0.261 69.149 68.868 0.033 0.000 0.968 290 T HN 0.153 nan 8.240 nan 0.000 0.526 291 G N 2.842 111.659 108.800 0.028 0.000 2.503 291 G HA2 -0.158 3.821 3.960 0.032 0.000 0.221 291 G HA3 -0.158 3.821 3.960 0.032 0.000 0.221 291 G C -0.590 174.338 174.900 0.046 0.000 1.131 291 G CA 0.714 45.840 45.100 0.043 0.000 0.756 291 G HN 0.475 nan 8.290 nan 0.000 0.572 292 P HA -0.004 nan 4.420 nan 0.000 0.221 292 P C 1.687 179.018 177.300 0.050 0.000 1.145 292 P CA 0.557 63.704 63.100 0.079 0.000 0.795 292 P CB 0.008 31.774 31.700 0.110 0.000 0.775 293 I N 0.875 121.448 120.570 0.004 0.000 2.141 293 I HA -0.100 4.089 4.170 0.032 0.000 0.236 293 I C -0.373 175.737 176.117 -0.012 0.000 1.071 293 I CA 1.622 62.903 61.300 -0.032 0.000 1.345 293 I CB -1.935 36.052 38.000 -0.021 0.000 1.066 293 I HN 0.019 nan 8.210 nan 0.000 0.406 294 P HA -0.125 nan 4.420 nan 0.000 0.219 294 P C 1.350 178.650 177.300 0.001 0.000 1.150 294 P CA 1.818 64.919 63.100 0.001 0.000 0.814 294 P CB 0.044 31.748 31.700 0.007 0.000 0.787 295 A N 0.446 123.279 122.820 0.021 0.000 1.898 295 A HA -0.114 4.225 4.320 0.032 0.000 0.216 295 A C 2.502 180.111 177.584 0.042 0.000 1.181 295 A CA 2.040 54.094 52.037 0.028 0.000 0.620 295 A CB -1.464 17.574 19.000 0.063 0.000 0.819 295 A HN 0.167 nan 8.150 nan 0.000 0.442 296 S N -0.499 115.246 115.700 0.075 0.000 2.368 296 S HA -0.130 4.359 4.470 0.032 0.000 0.224 296 S C 2.068 176.711 174.600 0.072 0.000 1.029 296 S CA 1.226 59.499 58.200 0.121 0.000 0.988 296 S CB -0.313 63.010 63.200 0.205 0.000 0.838 296 S HN 0.573 nan 8.310 nan 0.000 0.462 297 R N 1.080 121.591 120.500 0.020 0.000 2.091 297 R HA -0.096 4.263 4.340 0.032 0.000 0.238 297 R C 2.378 178.674 176.300 -0.007 0.000 1.136 297 R CA 1.436 57.539 56.100 0.004 0.000 0.959 297 R CB -0.250 30.039 30.300 -0.018 0.000 0.856 297 R HN 0.130 nan 8.270 nan 0.000 0.437 298 K N 0.873 121.255 120.400 -0.030 0.000 2.057 298 K HA -0.060 4.279 4.320 0.032 0.000 0.207 298 K C 1.799 178.338 176.600 -0.101 0.000 1.049 298 K CA 1.715 57.958 56.287 -0.073 0.000 0.931 298 K CB -0.353 32.087 32.500 -0.101 0.000 0.714 298 K HN 0.157 nan 8.250 nan 0.000 0.440 299 A N 0.463 123.235 122.820 -0.079 0.000 1.930 299 A HA -0.060 4.279 4.320 0.032 0.000 0.217 299 A C 2.225 179.744 177.584 -0.108 0.000 1.175 299 A CA 1.471 53.448 52.037 -0.101 0.000 0.627 299 A CB -0.593 18.393 19.000 -0.023 0.000 0.815 299 A HN 0.309 nan 8.150 nan 0.000 0.443 300 L N -0.989 120.224 121.223 -0.017 0.000 2.056 300 L HA -0.164 4.195 4.340 0.032 0.000 0.207 300 L C 2.619 179.480 176.870 -0.015 0.000 1.078 300 L CA 1.664 56.524 54.840 0.033 0.000 0.749 300 L CB -0.492 41.663 42.059 0.161 0.000 0.901 300 L HN 0.564 nan 8.230 nan 0.000 0.433 301 E N 0.546 120.732 120.200 -0.022 0.000 2.085 301 E HA -0.257 4.112 4.350 0.032 0.000 0.194 301 E C 2.337 178.892 176.600 -0.076 0.000 0.994 301 E CA 1.328 57.709 56.400 -0.032 0.000 0.801 301 E CB 0.102 29.779 29.700 -0.039 0.000 0.743 301 E HN 0.364 nan 8.360 nan 0.000 0.453 302 R N -0.418 120.006 120.500 -0.127 0.000 2.115 302 R HA -0.025 4.334 4.340 0.032 0.000 0.230 302 R C 2.216 178.398 176.300 -0.196 0.000 1.111 302 R CA 0.931 56.938 56.100 -0.155 0.000 0.976 302 R CB -0.087 30.096 30.300 -0.195 0.000 0.870 302 R HN 0.134 nan 8.270 nan 0.000 0.445 303 A N 0.086 122.721 122.820 -0.309 0.000 2.119 303 A HA 0.157 4.496 4.320 0.032 0.000 0.216 303 A C 1.445 178.820 177.584 -0.348 0.000 1.152 303 A CA 0.854 52.560 52.037 -0.551 0.000 0.708 303 A CB -0.130 18.124 19.000 -1.244 0.000 0.805 303 A HN 0.428 nan 8.150 nan 0.000 0.460 304 G N -2.688 106.044 108.800 -0.113 0.000 2.160 304 G HA2 -0.227 3.752 3.960 0.032 0.000 0.244 304 G HA3 -0.227 3.752 3.960 0.032 0.000 0.244 304 G C -0.359 174.734 174.900 0.321 0.000 1.022 304 G CA 0.255 45.404 45.100 0.082 0.000 0.741 304 G HN 0.352 nan 8.290 nan 0.000 0.508 305 W N 0.358 121.673 121.300 0.026 0.000 2.570 305 W HA 0.715 5.393 4.660 0.029 0.000 0.337 305 W C 0.583 177.125 176.519 0.038 0.000 1.067 305 W CA -1.683 55.683 57.345 0.035 0.000 1.229 305 W CB 0.984 30.472 29.460 0.047 0.000 1.355 305 W HN 0.032 nan 8.180 nan 0.000 0.555 306 K N 2.074 122.619 120.400 0.241 0.000 2.087 306 K HA 0.328 4.667 4.320 0.032 0.000 0.255 306 K C 1.322 178.024 176.600 0.169 0.000 0.988 306 K CA -0.699 55.680 56.287 0.155 0.000 0.915 306 K CB 1.493 34.047 32.500 0.089 0.000 1.043 306 K HN 0.319 nan 8.250 nan 0.000 0.457 307 I N 1.104 121.764 120.570 0.150 0.000 2.194 307 I HA -0.272 3.917 4.170 0.032 0.000 0.246 307 I C 2.067 178.288 176.117 0.173 0.000 1.093 307 I CA 1.756 63.170 61.300 0.189 0.000 1.355 307 I CB -0.420 37.660 38.000 0.133 0.000 1.046 307 I HN 0.923 nan 8.210 nan 0.000 0.413 308 G N -0.126 108.738 108.800 0.106 0.000 2.535 308 G HA2 -0.195 3.784 3.960 0.032 0.000 0.218 308 G HA3 -0.195 3.784 3.960 0.032 0.000 0.218 308 G C 1.130 176.037 174.900 0.011 0.000 1.122 308 G CA 0.535 45.674 45.100 0.066 0.000 0.769 308 G HN 0.314 nan 8.290 nan 0.000 0.549 309 D N 0.178 120.567 120.400 -0.018 0.000 2.277 309 D HA 0.026 4.685 4.640 0.032 0.000 0.208 309 D C 1.317 177.484 176.300 -0.223 0.000 0.962 309 D CA 0.069 53.972 54.000 -0.161 0.000 0.865 309 D CB 0.061 40.689 40.800 -0.286 0.000 0.939 309 D HN 0.242 nan 8.370 nan 0.000 0.510 310 L N 1.622 122.791 121.223 -0.091 0.000 2.455 310 L HA 0.023 4.382 4.340 0.032 0.000 0.272 310 L C 1.233 178.057 176.870 -0.076 0.000 1.174 310 L CA 0.022 54.819 54.840 -0.072 0.000 0.869 310 L CB 0.782 42.887 42.059 0.076 0.000 1.130 310 L HN -0.163 nan 8.230 nan 0.000 0.474 311 D N 2.398 122.738 120.400 -0.100 0.000 2.338 311 D HA 0.170 4.829 4.640 0.032 0.000 0.208 311 D C -0.063 176.196 176.300 -0.068 0.000 0.997 311 D CA 0.682 54.635 54.000 -0.079 0.000 0.880 311 D CB 0.942 41.691 40.800 -0.085 0.000 0.980 311 D HN 0.171 nan 8.370 nan 0.000 0.509 312 L N 0.507 121.686 121.223 -0.072 0.000 2.472 312 L HA 0.377 4.736 4.340 0.032 0.000 0.260 312 L C -1.695 175.099 176.870 -0.126 0.000 0.963 312 L CA -0.692 54.096 54.840 -0.088 0.000 0.829 312 L CB 2.595 44.622 42.059 -0.053 0.000 1.348 312 L HN -0.344 nan 8.230 nan 0.000 0.408 313 V N 2.997 122.783 119.914 -0.213 0.000 2.760 313 V HA 0.600 4.739 4.120 0.032 0.000 0.309 313 V C -0.997 174.958 176.094 -0.231 0.000 1.077 313 V CA -0.677 61.428 62.300 -0.324 0.000 0.910 313 V CB 2.048 33.397 31.823 -0.789 0.000 1.008 313 V HN 0.653 nan 8.190 nan 0.000 0.424 314 E N 3.074 123.187 120.200 -0.144 0.000 2.141 314 E HA 0.655 5.024 4.350 0.032 0.000 0.259 314 E C -0.555 176.019 176.600 -0.042 0.000 0.883 314 E CA -0.292 56.070 56.400 -0.063 0.000 0.744 314 E CB 2.073 31.773 29.700 -0.001 0.000 1.150 314 E HN 0.794 nan 8.360 nan 0.000 0.420 315 A N 4.062 126.869 122.820 -0.021 0.000 2.291 315 A HA 0.341 4.680 4.320 0.032 0.000 0.311 315 A C 0.131 177.776 177.584 0.101 0.000 1.224 315 A CA -0.794 51.290 52.037 0.077 0.000 0.821 315 A CB 0.474 19.572 19.000 0.163 0.000 1.172 315 A HN 0.510 nan 8.150 nan 0.000 0.494 316 N N 1.633 120.388 118.700 0.091 0.000 2.407 316 N HA 0.016 4.775 4.740 0.032 0.000 0.250 316 N C -0.125 175.433 175.510 0.081 0.000 1.236 316 N CA 0.768 53.861 53.050 0.072 0.000 0.879 316 N CB 0.408 38.924 38.487 0.049 0.000 1.088 316 N HN 0.623 nan 8.380 nan 0.000 0.450 317 E N 2.161 122.406 120.200 0.076 0.000 2.884 317 E HA 0.249 4.618 4.350 0.032 0.000 0.221 317 E C 0.268 176.854 176.600 -0.024 0.000 1.137 317 E CA -0.490 55.965 56.400 0.091 0.000 1.160 317 E CB 0.328 30.146 29.700 0.196 0.000 1.385 317 E HN 0.670 nan 8.360 nan 0.000 0.442 318 A N 1.729 124.498 122.820 -0.084 0.000 1.877 318 A HA -0.058 4.281 4.320 0.032 0.000 0.216 318 A C 0.387 177.518 177.584 -0.754 0.000 1.186 318 A CA 1.238 53.073 52.037 -0.336 0.000 0.620 318 A CB 0.005 18.907 19.000 -0.164 0.000 0.822 318 A HN 0.371 nan 8.150 nan 0.000 0.443 319 F N -4.307 115.642 119.950 -0.001 0.000 2.601 319 F HA 0.581 5.128 4.527 0.033 0.000 0.309 319 F C 1.070 176.817 175.800 -0.087 0.000 1.089 319 F CA -0.502 57.491 58.000 -0.012 0.000 0.940 319 F CB 1.499 40.473 39.000 -0.044 0.000 1.273 319 F HN 0.065 nan 8.300 nan 0.000 0.450 320 A N 1.776 124.659 122.820 0.104 0.000 1.903 320 A HA -0.147 4.192 4.320 0.032 0.000 0.219 320 A C 2.278 179.684 177.584 -0.297 0.000 1.191 320 A CA 2.568 54.505 52.037 -0.167 0.000 0.638 320 A CB -1.197 17.830 19.000 0.045 0.000 0.823 320 A HN 0.984 nan 8.150 nan 0.000 0.451 321 A N 0.088 122.845 122.820 -0.105 0.000 1.884 321 A HA -0.293 4.046 4.320 0.032 0.000 0.219 321 A C 2.157 179.598 177.584 -0.238 0.000 1.197 321 A CA 2.565 54.512 52.037 -0.150 0.000 0.637 321 A CB -0.752 18.181 19.000 -0.111 0.000 0.827 321 A HN 0.786 nan 8.150 nan 0.000 0.450 322 Q N -0.468 119.232 119.800 -0.167 0.000 2.137 322 Q HA 0.284 4.643 4.340 0.032 0.000 0.198 322 Q C 1.908 177.755 176.000 -0.256 0.000 0.960 322 Q CA 1.828 57.501 55.803 -0.217 0.000 0.847 322 Q CB -0.935 27.754 28.738 -0.082 0.000 0.915 322 Q HN 0.477 nan 8.270 nan 0.000 0.448 323 A N 0.663 123.332 122.820 -0.252 0.000 1.908 323 A HA -0.182 4.157 4.320 0.032 0.000 0.218 323 A C 2.333 179.718 177.584 -0.331 0.000 1.181 323 A CA 1.480 53.363 52.037 -0.257 0.000 0.627 323 A CB -1.227 17.593 19.000 -0.300 0.000 0.818 323 A HN 0.615 nan 8.150 nan 0.000 0.445 324 C N -1.099 117.886 119.300 -0.526 0.000 2.429 324 C HA 0.050 4.529 4.460 0.032 0.000 0.277 324 C C 3.323 178.146 174.990 -0.277 0.000 1.262 324 C CA 0.718 59.533 59.018 -0.338 0.000 1.733 324 C CB -1.409 26.151 27.740 -0.299 0.000 2.010 324 C HN 0.711 nan 8.230 nan 0.000 0.483 325 A N 0.397 122.933 122.820 -0.473 0.000 1.883 325 A HA -0.140 4.199 4.320 0.032 0.000 0.217 325 A C 2.306 179.461 177.584 -0.716 0.000 1.186 325 A CA 2.330 53.814 52.037 -0.922 0.000 0.624 325 A CB -0.902 17.209 19.000 -1.482 0.000 0.822 325 A HN 0.357 nan 8.150 nan 0.000 0.444 326 V N 0.959 120.616 119.914 -0.427 0.000 2.287 326 V HA -0.304 3.835 4.120 0.032 0.000 0.248 326 V C 2.380 178.376 176.094 -0.163 0.000 1.053 326 V CA 2.311 64.475 62.300 -0.227 0.000 1.027 326 V CB -1.051 30.749 31.823 -0.040 0.000 0.646 326 V HN 0.568 nan 8.190 nan 0.000 0.447 327 N N 0.220 118.913 118.700 -0.012 0.000 2.084 327 N HA -0.148 4.611 4.740 0.032 0.000 0.190 327 N C 1.799 177.297 175.510 -0.020 0.000 1.030 327 N CA 1.394 54.514 53.050 0.115 0.000 0.849 327 N CB -0.336 38.310 38.487 0.264 0.000 1.012 327 N HN 0.524 nan 8.380 nan 0.000 0.423 328 K N 0.543 120.940 120.400 -0.005 0.000 2.009 328 K HA -0.141 4.198 4.320 0.032 0.000 0.210 328 K C 1.574 178.218 176.600 0.074 0.000 1.049 328 K CA 1.133 57.465 56.287 0.075 0.000 0.929 328 K CB -0.229 32.381 32.500 0.183 0.000 0.714 328 K HN 0.241 nan 8.250 nan 0.000 0.440 329 D N 1.224 121.676 120.400 0.087 0.000 2.084 329 D HA -0.118 4.540 4.640 0.032 0.000 0.196 329 D C 2.021 178.259 176.300 -0.102 0.000 0.985 329 D CA 1.083 55.151 54.000 0.114 0.000 0.826 329 D CB 0.077 41.012 40.800 0.225 0.000 0.978 329 D HN 0.095 nan 8.370 nan 0.000 0.456 330 L N -0.229 120.796 121.223 -0.330 0.000 2.109 330 L HA 0.028 4.387 4.340 0.032 0.000 0.207 330 L C 1.919 178.536 176.870 -0.422 0.000 1.086 330 L CA 0.940 55.442 54.840 -0.563 0.000 0.760 330 L CB -0.478 40.807 42.059 -1.289 0.000 0.910 330 L HN 0.267 nan 8.230 nan 0.000 0.437 331 G N -0.504 108.098 108.800 -0.329 0.000 2.143 331 G HA2 -0.251 3.727 3.960 0.032 0.000 0.248 331 G HA3 -0.251 3.727 3.960 0.032 0.000 0.248 331 G C -0.122 174.805 174.900 0.045 0.000 0.991 331 G CA 0.171 45.220 45.100 -0.086 0.000 0.689 331 G HN 0.363 nan 8.290 nan 0.000 0.522 332 W N 0.341 121.674 121.300 0.054 0.000 2.126 332 W HA 0.611 5.291 4.660 0.034 0.000 0.346 332 W C 0.155 176.702 176.519 0.046 0.000 1.279 332 W CA -2.319 55.055 57.345 0.048 0.000 1.259 332 W CB 0.230 29.721 29.460 0.052 0.000 1.133 332 W HN 0.095 nan 8.180 nan 0.000 0.592 333 D N 2.625 123.207 120.400 0.304 0.000 2.451 333 D HA 0.025 4.684 4.640 0.032 0.000 0.254 333 D C -1.342 175.048 176.300 0.151 0.000 1.204 333 D CA -1.635 52.470 54.000 0.175 0.000 0.896 333 D CB 1.141 41.999 40.800 0.096 0.000 1.136 333 D HN 0.072 nan 8.370 nan 0.000 0.499 334 P HA -0.110 nan 4.420 nan 0.000 0.225 334 P C 1.229 178.553 177.300 0.039 0.000 1.148 334 P CA 0.740 63.919 63.100 0.132 0.000 0.779 334 P CB 0.056 31.851 31.700 0.159 0.000 0.780 335 S N 0.050 115.767 115.700 0.028 0.000 2.474 335 S HA -0.103 4.386 4.470 0.032 0.000 0.235 335 S C 1.605 176.187 174.600 -0.031 0.000 0.997 335 S CA 0.721 58.919 58.200 -0.003 0.000 0.949 335 S CB -1.375 61.826 63.200 0.003 0.000 0.766 335 S HN 0.354 nan 8.310 nan 0.000 0.517 336 I N -1.070 119.472 120.570 -0.048 0.000 3.928 336 I HA 0.458 4.647 4.170 0.032 0.000 0.335 336 I C -0.610 175.416 176.117 -0.152 0.000 1.325 336 I CA -0.539 60.709 61.300 -0.087 0.000 1.107 336 I CB 0.464 38.414 38.000 -0.085 0.000 1.014 336 I HN -0.021 nan 8.210 nan 0.000 0.400 337 V N 2.837 122.658 119.914 -0.154 0.000 2.394 337 V HA 0.346 4.485 4.120 0.032 0.000 0.282 337 V C 0.010 176.047 176.094 -0.095 0.000 1.031 337 V CA -0.575 61.602 62.300 -0.205 0.000 0.881 337 V CB 0.732 32.415 31.823 -0.233 0.000 0.982 337 V HN 0.515 nan 8.190 nan 0.000 0.451 338 N N 2.697 121.351 118.700 -0.076 0.000 2.714 338 N HA -0.147 4.612 4.740 0.032 0.000 0.253 338 N C 0.862 176.356 175.510 -0.027 0.000 1.024 338 N CA 0.822 53.859 53.050 -0.022 0.000 0.726 338 N CB -0.984 37.505 38.487 0.005 0.000 0.908 338 N HN 0.509 nan 8.380 nan 0.000 0.542 339 V N -0.582 119.312 119.914 -0.033 0.000 2.594 339 V HA -0.187 3.952 4.120 0.032 0.000 0.253 339 V C 1.491 177.564 176.094 -0.034 0.000 1.069 339 V CA 1.629 63.904 62.300 -0.041 0.000 1.082 339 V CB -0.123 31.673 31.823 -0.044 0.000 0.680 339 V HN 0.482 nan 8.190 nan 0.000 0.469 340 N N 0.369 119.072 118.700 0.005 0.000 2.279 340 N HA 0.364 5.123 4.740 0.032 0.000 0.226 340 N C 0.655 176.247 175.510 0.137 0.000 1.126 340 N CA 0.918 53.980 53.050 0.020 0.000 0.846 340 N CB 0.870 39.355 38.487 -0.004 0.000 1.050 340 N HN 0.538 nan 8.380 nan 0.000 0.502 341 G N -1.058 107.780 108.800 0.064 0.000 2.746 341 G HA2 0.105 4.084 3.960 0.032 0.000 0.685 341 G HA3 0.105 4.084 3.960 0.032 0.000 0.685 341 G C -0.166 174.780 174.900 0.078 0.000 1.350 341 G CA -0.581 44.556 45.100 0.061 0.000 0.837 341 G HN 0.474 nan 8.290 nan 0.000 0.564 342 G N -1.774 107.059 108.800 0.056 0.000 3.222 342 G HA2 0.834 4.813 3.960 0.032 0.000 0.263 342 G HA3 0.834 4.813 3.960 0.032 0.000 0.263 342 G C 1.182 176.126 174.900 0.073 0.000 1.312 342 G CA 0.995 46.138 45.100 0.072 0.000 0.934 342 G HN 2.034 nan 8.290 nan 0.000 0.577 343 A N -0.786 122.077 122.820 0.071 0.000 2.070 343 A HA 0.073 4.412 4.320 0.032 0.000 0.220 343 A C 2.251 179.900 177.584 0.107 0.000 1.159 343 A CA 1.185 53.257 52.037 0.058 0.000 0.656 343 A CB -0.557 18.448 19.000 0.010 0.000 0.800 343 A HN 0.492 nan 8.150 nan 0.000 0.453 344 I N -0.656 119.984 120.570 0.117 0.000 2.286 344 I HA -0.294 3.895 4.170 0.032 0.000 0.248 344 I C 2.805 179.005 176.117 0.138 0.000 1.115 344 I CA 1.251 62.634 61.300 0.138 0.000 1.392 344 I CB -0.150 37.938 38.000 0.148 0.000 1.065 344 I HN 0.389 nan 8.210 nan 0.000 0.418 345 A N 0.224 123.101 122.820 0.094 0.000 1.924 345 A HA 0.100 4.439 4.320 0.032 0.000 0.211 345 A C 2.153 179.814 177.584 0.129 0.000 1.198 345 A CA 0.666 52.728 52.037 0.041 0.000 0.657 345 A CB -0.365 18.654 19.000 0.031 0.000 0.852 345 A HN 0.301 nan 8.150 nan 0.000 0.454 346 I N -1.067 119.587 120.570 0.139 0.000 2.703 346 I HA 0.266 4.455 4.170 0.032 0.000 0.259 346 I C 1.248 177.467 176.117 0.171 0.000 1.151 346 I CA 1.008 62.362 61.300 0.092 0.000 1.470 346 I CB -0.027 37.935 38.000 -0.062 0.000 1.112 346 I HN 0.494 nan 8.210 nan 0.000 0.437 347 G N 0.835 109.739 108.800 0.174 0.000 2.555 347 G HA2 0.211 4.190 3.960 0.032 0.000 0.686 347 G HA3 0.211 4.190 3.960 0.032 0.000 0.686 347 G C -0.815 174.034 174.900 -0.085 0.000 1.275 347 G CA -0.418 44.645 45.100 -0.062 0.000 0.871 347 G HN 0.463 nan 8.290 nan 0.000 0.603 348 A N 0.802 123.536 122.820 -0.143 0.000 3.127 348 A HA 0.771 5.110 4.320 0.032 0.000 0.319 348 A C -2.673 174.852 177.584 -0.097 0.000 1.104 348 A CA -0.995 50.982 52.037 -0.101 0.000 0.802 348 A CB 1.311 20.247 19.000 -0.106 0.000 1.193 348 A HN 0.579 nan 8.150 nan 0.000 0.479 349 P HA 0.249 nan 4.420 nan 0.000 0.275 349 P C 1.190 178.460 177.300 -0.051 0.000 1.276 349 P CA -0.158 62.907 63.100 -0.057 0.000 0.782 349 P CB 0.374 32.046 31.700 -0.046 0.000 0.851 350 I N 2.522 123.063 120.570 -0.048 0.000 2.074 350 I HA -0.310 3.879 4.170 0.032 0.000 0.238 350 I C 2.386 178.482 176.117 -0.034 0.000 1.037 350 I CA 2.349 63.625 61.300 -0.041 0.000 1.301 350 I CB -1.192 36.787 38.000 -0.036 0.000 1.016 350 I HN 0.424 nan 8.210 nan 0.000 0.400 351 G N -0.397 108.382 108.800 -0.035 0.000 2.534 351 G HA2 0.043 4.022 3.960 0.032 0.000 0.217 351 G HA3 0.043 4.022 3.960 0.032 0.000 0.217 351 G C 1.630 176.502 174.900 -0.047 0.000 1.128 351 G CA 0.688 45.765 45.100 -0.037 0.000 0.784 351 G HN 0.539 nan 8.290 nan 0.000 0.542 352 A N 0.211 123.001 122.820 -0.050 0.000 2.095 352 A HA 0.321 4.660 4.320 0.032 0.000 0.212 352 A C 2.510 180.069 177.584 -0.041 0.000 1.162 352 A CA 1.345 53.349 52.037 -0.054 0.000 0.753 352 A CB -0.171 18.790 19.000 -0.064 0.000 0.840 352 A HN 0.202 nan 8.150 nan 0.000 0.468 353 S N 0.278 115.956 115.700 -0.036 0.000 2.372 353 S HA -0.179 4.310 4.470 0.032 0.000 0.227 353 S C 2.042 176.634 174.600 -0.012 0.000 1.044 353 S CA 1.595 59.779 58.200 -0.026 0.000 1.050 353 S CB -0.609 62.575 63.200 -0.026 0.000 0.901 353 S HN 0.765 nan 8.310 nan 0.000 0.447 354 G N 0.740 109.534 108.800 -0.010 0.000 2.408 354 G HA2 0.003 3.982 3.960 0.032 0.000 0.217 354 G HA3 0.003 3.982 3.960 0.032 0.000 0.217 354 G C 1.464 176.364 174.900 -0.000 0.000 1.150 354 G CA 0.855 45.956 45.100 0.002 0.000 0.776 354 G HN 0.599 nan 8.290 nan 0.000 0.542 355 A N 0.154 122.965 122.820 -0.015 0.000 2.016 355 A HA 0.156 4.495 4.320 0.032 0.000 0.217 355 A C 2.345 179.934 177.584 0.008 0.000 1.162 355 A CA 1.366 53.397 52.037 -0.010 0.000 0.662 355 A CB -0.300 18.683 19.000 -0.029 0.000 0.812 355 A HN 0.218 nan 8.150 nan 0.000 0.450 356 R N 1.077 121.576 120.500 -0.001 0.000 2.070 356 R HA -0.131 4.228 4.340 0.032 0.000 0.233 356 R C 2.006 178.322 176.300 0.026 0.000 1.137 356 R CA 2.148 58.249 56.100 0.002 0.000 0.945 356 R CB -0.807 29.479 30.300 -0.023 0.000 0.845 356 R HN 0.731 nan 8.270 nan 0.000 0.430 357 I N -1.005 119.580 120.570 0.025 0.000 2.546 357 I HA -0.130 4.059 4.170 0.032 0.000 0.255 357 I C 2.138 178.287 176.117 0.054 0.000 1.163 357 I CA 0.862 62.186 61.300 0.041 0.000 1.457 357 I CB -0.359 37.663 38.000 0.035 0.000 1.092 357 I HN 0.024 nan 8.210 nan 0.000 0.434 358 L N 2.100 123.350 121.223 0.045 0.000 2.046 358 L HA -0.152 4.207 4.340 0.032 0.000 0.208 358 L C 2.274 179.188 176.870 0.072 0.000 1.077 358 L CA 1.826 56.694 54.840 0.046 0.000 0.747 358 L CB -1.233 40.841 42.059 0.026 0.000 0.896 358 L HN 0.288 nan 8.230 nan 0.000 0.432 359 N N -1.144 117.620 118.700 0.107 0.000 2.069 359 N HA -0.191 4.568 4.740 0.032 0.000 0.191 359 N C 1.564 177.244 175.510 0.284 0.000 1.031 359 N CA 2.139 55.322 53.050 0.221 0.000 0.852 359 N CB -0.130 38.486 38.487 0.216 0.000 1.018 359 N HN 0.443 nan 8.380 nan 0.000 0.423 360 T N 2.742 117.414 114.554 0.197 0.000 2.746 360 T HA -0.059 4.310 4.350 0.032 0.000 0.267 360 T C 1.948 176.754 174.700 0.177 0.000 1.039 360 T CA 0.305 62.539 62.100 0.222 0.000 1.142 360 T CB -0.185 68.793 68.868 0.184 0.000 0.866 360 T HN 0.170 nan 8.240 nan 0.000 0.444 361 L N 0.838 122.127 121.223 0.110 0.000 1.989 361 L HA -0.090 4.269 4.340 0.032 0.000 0.211 361 L C 2.340 179.236 176.870 0.043 0.000 1.071 361 L CA 1.825 56.702 54.840 0.062 0.000 0.749 361 L CB -0.652 41.430 42.059 0.039 0.000 0.890 361 L HN 0.337 nan 8.230 nan 0.000 0.431 362 L N -1.370 119.861 121.223 0.013 0.000 2.046 362 L HA -0.260 4.099 4.340 0.032 0.000 0.208 362 L C 2.494 179.270 176.870 -0.156 0.000 1.077 362 L CA 1.368 56.140 54.840 -0.114 0.000 0.747 362 L CB -0.667 41.248 42.059 -0.239 0.000 0.896 362 L HN 0.119 nan 8.230 nan 0.000 0.432 363 F N -0.010 119.961 119.950 0.035 0.000 2.259 363 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 363 F C 2.599 178.410 175.800 0.019 0.000 1.088 363 F CA 1.146 59.166 58.000 0.032 0.000 1.358 363 F CB -0.203 38.826 39.000 0.049 0.000 1.040 363 F HN 0.055 nan 8.300 nan 0.000 0.505 364 E N 0.389 120.687 120.200 0.164 0.000 2.072 364 E HA -0.167 4.202 4.350 0.032 0.000 0.190 364 E C 2.143 178.764 176.600 0.034 0.000 0.982 364 E CA 1.339 57.787 56.400 0.080 0.000 0.803 364 E CB -0.288 29.447 29.700 0.058 0.000 0.755 364 E HN 0.324 nan 8.360 nan 0.000 0.453 365 M N 0.288 119.898 119.600 0.016 0.000 2.080 365 M HA -0.206 4.293 4.480 0.032 0.000 0.260 365 M C 2.393 178.687 176.300 -0.010 0.000 1.068 365 M CA 1.882 57.178 55.300 -0.007 0.000 1.109 365 M CB -0.304 32.287 32.600 -0.016 0.000 1.342 365 M HN 0.022 nan 8.290 nan 0.000 0.405 366 K N 0.326 120.716 120.400 -0.017 0.000 2.032 366 K HA -0.227 4.112 4.320 0.032 0.000 0.209 366 K C 2.123 178.734 176.600 0.018 0.000 1.048 366 K CA 1.637 57.918 56.287 -0.010 0.000 0.927 366 K CB -0.163 32.322 32.500 -0.024 0.000 0.712 366 K HN 0.190 nan 8.250 nan 0.000 0.441 367 R N 0.764 121.289 120.500 0.041 0.000 2.094 367 R HA -0.173 4.186 4.340 0.032 0.000 0.239 367 R C 2.327 178.633 176.300 0.009 0.000 1.137 367 R CA 2.341 58.461 56.100 0.033 0.000 0.943 367 R CB -0.124 30.199 30.300 0.037 0.000 0.850 367 R HN 0.332 nan 8.270 nan 0.000 0.433 368 R N -1.525 118.976 120.500 0.001 0.000 2.312 368 R HA 0.199 4.558 4.340 0.032 0.000 0.205 368 R C 0.812 177.105 176.300 -0.013 0.000 0.904 368 R CA 0.678 56.772 56.100 -0.010 0.000 1.052 368 R CB 0.373 30.663 30.300 -0.016 0.000 1.014 368 R HN 0.295 nan 8.270 nan 0.000 0.503 369 G N 0.746 109.539 108.800 -0.011 0.000 2.160 369 G HA2 -0.285 3.694 3.960 0.032 0.000 0.244 369 G HA3 -0.285 3.694 3.960 0.032 0.000 0.244 369 G C 0.171 175.058 174.900 -0.023 0.000 1.022 369 G CA 0.015 45.107 45.100 -0.015 0.000 0.741 369 G HN 0.679 nan 8.290 nan 0.000 0.508 370 A N -0.561 122.244 122.820 -0.025 0.000 2.440 370 A HA 0.702 5.041 4.320 0.032 0.000 0.251 370 A C 1.345 178.907 177.584 -0.038 0.000 1.089 370 A CA 0.720 52.736 52.037 -0.036 0.000 0.779 370 A CB 0.289 19.267 19.000 -0.036 0.000 1.022 370 A HN 0.627 nan 8.150 nan 0.000 0.492 371 R N 1.346 121.810 120.500 -0.059 0.000 2.112 371 R HA 0.103 4.462 4.340 0.032 0.000 0.216 371 R C -0.157 176.102 176.300 -0.069 0.000 1.080 371 R CA 0.788 56.853 56.100 -0.059 0.000 0.996 371 R CB -0.014 30.236 30.300 -0.083 0.000 0.902 371 R HN 0.595 nan 8.270 nan 0.000 0.449 372 K N 0.961 121.274 120.400 -0.144 0.000 2.413 372 K HA 0.465 4.804 4.320 0.032 0.000 0.257 372 K C -0.699 175.876 176.600 -0.042 0.000 0.946 372 K CA -0.520 55.643 56.287 -0.206 0.000 0.823 372 K CB 2.295 34.339 32.500 -0.759 0.000 1.109 372 K HN 0.148 nan 8.250 nan 0.000 0.427 373 G N 2.020 110.904 108.800 0.139 0.000 2.569 373 G HA2 0.761 4.740 3.960 0.032 0.000 0.300 373 G HA3 0.761 4.740 3.960 0.032 0.000 0.300 373 G C -1.781 173.253 174.900 0.222 0.000 1.269 373 G CA -0.686 44.486 45.100 0.122 0.000 0.959 373 G HN 0.496 nan 8.290 nan 0.000 0.478 374 L N 0.229 121.526 121.223 0.123 0.000 2.482 374 L HA 0.823 5.182 4.340 0.032 0.000 0.263 374 L C -0.523 176.381 176.870 0.056 0.000 0.957 374 L CA -0.835 54.087 54.840 0.136 0.000 0.836 374 L CB 2.028 44.204 42.059 0.195 0.000 1.324 374 L HN 0.823 nan 8.230 nan 0.000 0.406 375 A N 2.342 125.211 122.820 0.081 0.000 2.342 375 A HA 0.898 5.237 4.320 0.032 0.000 0.323 375 A C -0.564 177.082 177.584 0.104 0.000 1.125 375 A CA -0.089 51.988 52.037 0.067 0.000 0.785 375 A CB 1.532 20.567 19.000 0.059 0.000 1.221 375 A HN 0.710 nan 8.150 nan 0.000 0.463 376 T N -0.079 114.540 114.554 0.107 0.000 2.923 376 T HA 0.746 5.115 4.350 0.032 0.000 0.311 376 T C -0.811 173.956 174.700 0.111 0.000 1.183 376 T CA -0.532 61.650 62.100 0.137 0.000 1.020 376 T CB 0.848 69.841 68.868 0.208 0.000 1.165 376 T HN 0.507 nan 8.240 nan 0.000 0.482 380 G N 2.846 111.689 108.800 0.071 0.000 2.368 380 G HA2 0.353 4.332 3.960 0.032 0.000 0.233 380 G HA3 0.353 4.332 3.960 0.032 0.000 0.233 380 G C 1.055 176.023 174.900 0.115 0.000 1.267 380 G CA 0.902 46.050 45.100 0.080 0.000 0.873 380 G HN 1.560 nan 8.290 nan 0.000 0.539 381 G N 0.082 108.983 108.800 0.168 0.000 2.176 381 G HA2 0.258 4.237 3.960 0.032 0.000 0.253 381 G HA3 0.258 4.237 3.960 0.032 0.000 0.253 381 G C 1.188 176.214 174.900 0.209 0.000 0.979 381 G CA 0.853 46.121 45.100 0.279 0.000 0.641 381 G HN 2.809 nan 8.290 nan 0.000 0.530 382 G N -1.048 107.836 108.800 0.140 0.000 2.742 382 G HA2 0.152 4.131 3.960 0.032 0.000 0.257 382 G HA3 0.152 4.131 3.960 0.032 0.000 0.257 382 G C -0.170 174.777 174.900 0.080 0.000 1.143 382 G CA 0.709 45.868 45.100 0.098 0.000 1.064 382 G HN 1.213 nan 8.290 nan 0.000 0.529 383 M N -0.799 118.850 119.600 0.080 0.000 2.664 383 M HA 0.737 5.236 4.480 0.032 0.000 0.279 383 M C 0.314 176.657 176.300 0.073 0.000 1.275 383 M CA -0.371 54.973 55.300 0.074 0.000 0.829 383 M CB 2.500 35.151 32.600 0.084 0.000 1.727 383 M HN 0.685 nan 8.290 nan 0.000 0.459 384 G N 0.143 108.987 108.800 0.074 0.000 2.619 384 G HA2 0.726 4.705 3.960 0.032 0.000 0.296 384 G HA3 0.726 4.705 3.960 0.032 0.000 0.296 384 G C -2.266 172.696 174.900 0.104 0.000 1.334 384 G CA -0.635 44.514 45.100 0.081 0.000 0.934 384 G HN 0.571 nan 8.290 nan 0.000 0.476 385 V N -0.163 119.823 119.914 0.119 0.000 2.925 385 V HA 0.926 5.065 4.120 0.032 0.000 0.311 385 V C -0.606 175.584 176.094 0.159 0.000 1.104 385 V CA -0.060 62.338 62.300 0.164 0.000 0.954 385 V CB 1.739 33.668 31.823 0.177 0.000 1.022 385 V HN 1.743 nan 8.190 nan 0.000 0.427 386 A N 6.531 129.463 122.820 0.187 0.000 2.539 386 A HA 0.945 5.284 4.320 0.032 0.000 0.296 386 A C -1.123 176.579 177.584 0.197 0.000 1.073 386 A CA -0.616 51.522 52.037 0.169 0.000 0.700 386 A CB 2.093 21.183 19.000 0.150 0.000 1.296 386 A HN 1.327 nan 8.150 nan 0.000 0.405 387 M N 1.303 121.000 119.600 0.161 0.000 2.386 387 M HA 0.570 5.069 4.480 0.032 0.000 0.293 387 M C -1.799 174.562 176.300 0.103 0.000 1.120 387 M CA -0.267 55.126 55.300 0.154 0.000 0.909 387 M CB 1.635 34.317 32.600 0.136 0.000 1.661 387 M HN 0.704 nan 8.290 nan 0.000 0.452 388 C N 5.046 124.366 119.300 0.034 0.000 2.341 388 C HA 0.756 5.234 4.460 0.032 0.000 0.338 388 C C -0.378 174.626 174.990 0.023 0.000 1.257 388 C CA -0.726 58.284 59.018 -0.014 0.000 1.883 388 C CB 0.542 28.030 27.740 -0.419 0.000 2.334 388 C HN 0.655 nan 8.230 nan 0.000 0.524 389 I N 2.364 123.051 120.570 0.196 0.000 2.686 389 I HA 0.490 4.679 4.170 0.032 0.000 0.295 389 I C -0.295 176.024 176.117 0.337 0.000 1.114 389 I CA -0.227 61.182 61.300 0.182 0.000 1.038 389 I CB 1.779 39.846 38.000 0.112 0.000 1.238 389 I HN 0.731 nan 8.210 nan 0.000 0.420 390 E N 2.805 123.164 120.200 0.266 0.000 2.266 390 E HA 0.446 4.815 4.350 0.032 0.000 0.268 390 E C -0.450 176.218 176.600 0.115 0.000 0.879 390 E CA -0.493 56.057 56.400 0.250 0.000 0.762 390 E CB 2.031 31.942 29.700 0.351 0.000 1.199 390 E HN 0.685 nan 8.360 nan 0.000 0.422 391 S N 3.765 119.504 115.700 0.065 0.000 2.572 391 S HA 0.156 4.645 4.470 0.032 0.000 0.279 391 S C 0.501 175.120 174.600 0.032 0.000 1.341 391 S CA -0.770 57.446 58.200 0.028 0.000 1.043 391 S CB 0.476 63.679 63.200 0.005 0.000 0.887 391 S HN 0.399 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.359 4.340 0.032 0.000 0.249 392 L CA 0.000 54.851 54.840 0.019 0.000 0.813 392 L CB 0.000 42.065 42.059 0.010 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502