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 1dm3_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.024 0.000 1.055 4 S CA 0.000 58.216 58.200 0.026 0.000 1.107 4 S CB 0.000 63.217 63.200 0.029 0.000 0.593 5 I N 4.488 125.073 120.570 0.025 0.000 2.377 5 I HA 0.616 4.786 4.170 -0.000 0.000 0.293 5 I C -0.086 176.041 176.117 0.017 0.000 0.987 5 I CA -0.698 60.612 61.300 0.018 0.000 1.185 5 I CB 0.995 39.004 38.000 0.016 0.000 1.341 5 I HN 0.401 nan 8.210 nan 0.000 0.455 6 V N 3.879 123.799 119.914 0.009 0.000 3.001 6 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 6 V C -0.249 175.842 176.094 -0.005 0.000 1.099 6 V CA -0.930 61.374 62.300 0.006 0.000 0.989 6 V CB 2.586 34.412 31.823 0.005 0.000 1.040 6 V HN 0.483 nan 8.190 nan 0.000 0.434 7 I N 2.862 123.425 120.570 -0.013 0.000 2.287 7 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 7 I C 1.498 177.597 176.117 -0.031 0.000 1.069 7 I CA -0.080 61.206 61.300 -0.023 0.000 1.237 7 I CB 1.381 39.363 38.000 -0.030 0.000 1.418 7 I HN 0.925 nan 8.210 nan 0.000 0.481 8 A N 4.938 127.747 122.820 -0.019 0.000 1.898 8 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 8 A C 1.072 178.644 177.584 -0.021 0.000 1.181 8 A CA 1.552 53.579 52.037 -0.016 0.000 0.620 8 A CB -0.106 18.892 19.000 -0.004 0.000 0.819 8 A HN 0.706 nan 8.150 nan 0.000 0.442 9 S N -3.783 111.911 115.700 -0.010 0.000 2.656 9 S HA 0.794 5.264 4.470 -0.000 0.000 0.273 9 S C -0.682 173.942 174.600 0.041 0.000 1.168 9 S CA -0.149 58.059 58.200 0.013 0.000 0.817 9 S CB 1.230 64.461 63.200 0.051 0.000 1.146 9 S HN 1.753 nan 8.310 nan 0.000 0.475 10 A N -0.215 122.688 122.820 0.139 0.000 2.610 10 A HA 1.023 5.343 4.320 -0.000 0.000 0.291 10 A C -0.886 176.893 177.584 0.325 0.000 1.086 10 A CA -0.437 51.725 52.037 0.207 0.000 0.677 10 A CB 0.808 19.927 19.000 0.199 0.000 1.278 10 A HN 2.431 nan 8.150 nan 0.000 0.414 11 A N 0.437 123.379 122.820 0.202 0.000 2.599 11 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 11 A C -0.814 176.807 177.584 0.062 0.000 1.055 11 A CA -0.115 51.987 52.037 0.107 0.000 0.683 11 A CB 1.205 20.250 19.000 0.074 0.000 1.278 11 A HN 2.042 nan 8.150 nan 0.000 0.412 12 R N -0.364 120.150 120.500 0.022 0.000 2.707 12 R HA 0.795 5.135 4.340 -0.000 0.000 0.272 12 R C -0.203 176.101 176.300 0.007 0.000 1.011 12 R CA -0.075 56.033 56.100 0.013 0.000 0.893 12 R CB 1.245 31.560 30.300 0.025 0.000 1.233 12 R HN 0.937 nan 8.270 nan 0.000 0.464 13 T N -0.741 113.810 114.554 -0.005 0.000 2.770 13 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 13 T C 0.799 175.545 174.700 0.077 0.000 0.981 13 T CA -0.403 61.718 62.100 0.035 0.000 0.955 13 T CB 0.913 69.749 68.868 -0.053 0.000 1.060 13 T HN 0.778 nan 8.240 nan 0.000 0.531 14 A N 0.357 123.273 122.820 0.160 0.000 2.406 14 A HA 0.530 4.850 4.320 -0.000 0.000 0.243 14 A C 0.139 177.824 177.584 0.169 0.000 1.082 14 A CA -0.697 51.407 52.037 0.111 0.000 0.786 14 A CB -0.088 18.976 19.000 0.107 0.000 1.029 14 A HN 0.782 nan 8.150 nan 0.000 0.495 15 V N 1.642 121.582 119.914 0.044 0.000 2.383 15 V HA 0.510 4.630 4.120 -0.000 0.000 0.275 15 V C 1.080 177.147 176.094 -0.046 0.000 1.036 15 V CA 0.150 62.476 62.300 0.045 0.000 0.889 15 V CB 0.977 32.794 31.823 -0.010 0.000 0.985 15 V HN 1.123 nan 8.190 nan 0.000 0.459 16 G N 3.445 112.192 108.800 -0.088 0.000 2.476 16 G HA2 0.477 4.436 3.960 -0.000 0.000 0.286 16 G HA3 0.477 4.436 3.960 -0.000 0.000 0.286 16 G C -0.034 174.793 174.900 -0.122 0.000 1.177 16 G CA -0.294 44.609 45.100 -0.328 0.000 0.870 16 G HN 0.644 nan 8.290 nan 0.000 0.528 17 S N -0.651 115.000 115.700 -0.082 0.000 2.669 17 S HA 0.342 4.812 4.470 -0.000 0.000 0.270 17 S C -0.357 174.285 174.600 0.070 0.000 1.225 17 S CA -0.407 57.811 58.200 0.030 0.000 0.991 17 S CB 0.951 64.242 63.200 0.152 0.000 0.987 17 S HN 0.430 nan 8.310 nan 0.000 0.552 18 F N 3.234 123.143 119.950 -0.068 0.000 2.519 18 F HA 0.134 4.660 4.527 -0.001 0.000 0.375 18 F C 1.016 176.810 175.800 -0.010 0.000 1.084 18 F CA -0.306 57.670 58.000 -0.041 0.000 1.147 18 F CB -1.028 37.951 39.000 -0.035 0.000 1.088 18 F HN 0.606 nan 8.300 nan 0.000 0.555 19 N N 2.783 121.276 118.700 -0.344 0.000 2.818 19 N HA -0.173 4.566 4.740 -0.000 0.000 0.250 19 N C 0.459 175.880 175.510 -0.149 0.000 1.108 19 N CA 0.834 53.678 53.050 -0.343 0.000 0.745 19 N CB -1.293 36.914 38.487 -0.467 0.000 1.104 19 N HN 0.782 nan 8.380 nan 0.000 0.557 20 G N 0.039 108.784 108.800 -0.092 0.000 3.434 20 G HA2 0.564 4.524 3.960 -0.000 0.000 0.192 20 G HA3 0.564 4.524 3.960 -0.000 0.000 0.192 20 G C 1.153 175.995 174.900 -0.098 0.000 1.704 20 G CA 0.621 45.672 45.100 -0.083 0.000 0.936 20 G HN 0.273 nan 8.290 nan 0.000 0.623 21 A N -0.710 121.994 122.820 -0.194 0.000 2.019 21 A HA 0.149 4.468 4.320 -0.000 0.000 0.219 21 A C 1.592 179.148 177.584 -0.047 0.000 1.164 21 A CA 1.383 53.293 52.037 -0.213 0.000 0.644 21 A CB -0.419 18.327 19.000 -0.423 0.000 0.805 21 A HN 0.329 nan 8.150 nan 0.000 0.449 22 F N -1.131 118.811 119.950 -0.012 0.000 2.654 22 F HA 0.475 5.002 4.527 -0.000 0.000 0.303 22 F C 2.080 177.854 175.800 -0.044 0.000 1.099 22 F CA -0.875 57.103 58.000 -0.036 0.000 1.270 22 F CB -0.990 37.944 39.000 -0.110 0.000 1.024 22 F HN 0.212 nan 8.300 nan 0.000 0.548 23 A N 0.786 123.657 122.820 0.085 0.000 1.954 23 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 23 A C 1.759 179.349 177.584 0.010 0.000 1.199 23 A CA 2.278 54.315 52.037 -0.001 0.000 0.657 23 A CB -0.550 18.425 19.000 -0.043 0.000 0.823 23 A HN 0.424 nan 8.150 nan 0.000 0.463 24 N N -0.625 118.099 118.700 0.040 0.000 2.338 24 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 24 N C -0.979 174.551 175.510 0.033 0.000 1.199 24 N CA 0.120 53.187 53.050 0.028 0.000 0.879 24 N CB 0.818 39.319 38.487 0.022 0.000 1.159 24 N HN 0.275 nan 8.380 nan 0.000 0.514 25 T N 2.263 116.837 114.554 0.034 0.000 2.756 25 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 25 T C -2.518 172.118 174.700 -0.106 0.000 0.985 25 T CA -1.359 60.728 62.100 -0.023 0.000 0.955 25 T CB 2.033 70.868 68.868 -0.055 0.000 0.930 25 T HN -0.042 nan 8.240 nan 0.000 0.451 26 P HA 0.174 nan 4.420 nan 0.000 0.267 26 P C 0.532 177.676 177.300 -0.260 0.000 1.200 26 P CA -0.222 62.776 63.100 -0.169 0.000 0.772 26 P CB 0.502 32.057 31.700 -0.241 0.000 0.855 27 A N 3.267 125.985 122.820 -0.169 0.000 2.019 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 27 A C 1.878 179.351 177.584 -0.185 0.000 1.164 27 A CA 1.528 53.455 52.037 -0.184 0.000 0.644 27 A CB -1.526 17.413 19.000 -0.102 0.000 0.805 27 A HN 0.801 nan 8.150 nan 0.000 0.449 28 H N -0.960 118.062 119.070 -0.079 0.000 2.457 28 H HA -0.007 4.549 4.556 -0.000 0.000 0.294 28 H C 1.470 176.769 175.328 -0.047 0.000 1.064 28 H CA 1.390 57.403 56.048 -0.059 0.000 1.330 28 H CB -0.256 29.487 29.762 -0.032 0.000 1.395 28 H HN 0.620 nan 8.280 nan 0.000 0.541 29 E N 0.926 120.823 120.200 -0.505 0.000 2.072 29 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 29 E C 2.577 179.123 176.600 -0.090 0.000 0.982 29 E CA 1.010 57.298 56.400 -0.187 0.000 0.803 29 E CB 0.130 29.759 29.700 -0.118 0.000 0.755 29 E HN 0.428 nan 8.360 nan 0.000 0.453 30 L N 0.104 121.077 121.223 -0.417 0.000 2.141 30 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 30 L C 2.545 179.277 176.870 -0.230 0.000 1.094 30 L CA 1.049 55.532 54.840 -0.595 0.000 0.763 30 L CB -0.732 40.810 42.059 -0.860 0.000 0.908 30 L HN 0.190 nan 8.230 nan 0.000 0.437 31 G N 0.215 108.921 108.800 -0.157 0.000 2.459 31 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 31 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 31 G C 1.816 176.706 174.900 -0.017 0.000 1.183 31 G CA 0.985 46.042 45.100 -0.071 0.000 0.776 31 G HN 0.453 nan 8.290 nan 0.000 0.552 32 A N 0.146 122.981 122.820 0.025 0.000 1.883 32 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 32 A C 2.526 180.140 177.584 0.050 0.000 1.186 32 A CA 2.656 54.723 52.037 0.050 0.000 0.624 32 A CB -1.204 17.846 19.000 0.085 0.000 0.822 32 A HN 0.315 nan 8.150 nan 0.000 0.444 33 T N -0.461 114.146 114.554 0.087 0.000 2.665 33 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 33 T C 1.847 176.581 174.700 0.057 0.000 1.035 33 T CA 1.747 63.908 62.100 0.103 0.000 1.151 33 T CB -0.481 68.539 68.868 0.252 0.000 0.862 33 T HN 0.145 nan 8.240 nan 0.000 0.438 34 V N 1.129 121.059 119.914 0.028 0.000 2.407 34 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 34 V C 2.308 178.410 176.094 0.014 0.000 1.055 34 V CA 1.333 63.641 62.300 0.013 0.000 1.049 34 V CB -0.543 31.270 31.823 -0.017 0.000 0.662 34 V HN 0.509 nan 8.190 nan 0.000 0.455 35 I N -0.281 120.293 120.570 0.007 0.000 2.252 35 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 35 I C 2.479 178.604 176.117 0.014 0.000 1.102 35 I CA 1.564 62.866 61.300 0.004 0.000 1.385 35 I CB -0.445 37.553 38.000 -0.002 0.000 1.064 35 I HN 0.256 nan 8.210 nan 0.000 0.414 36 S N 0.914 116.626 115.700 0.020 0.000 2.383 36 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 36 S C 2.282 176.897 174.600 0.025 0.000 1.026 36 S CA 1.092 59.304 58.200 0.020 0.000 0.981 36 S CB -0.329 62.882 63.200 0.020 0.000 0.818 36 S HN 0.519 nan 8.310 nan 0.000 0.472 37 A N 2.162 125.000 122.820 0.030 0.000 1.851 37 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 37 A C 2.517 180.128 177.584 0.045 0.000 1.195 37 A CA 2.070 54.129 52.037 0.037 0.000 0.622 37 A CB -1.407 17.617 19.000 0.040 0.000 0.831 37 A HN 0.565 nan 8.150 nan 0.000 0.444 38 V N -2.051 117.890 119.914 0.045 0.000 2.282 38 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 38 V C 2.241 178.358 176.094 0.038 0.000 1.057 38 V CA 2.114 64.444 62.300 0.050 0.000 1.032 38 V CB -1.208 30.639 31.823 0.039 0.000 0.645 38 V HN 0.282 nan 8.190 nan 0.000 0.447 39 L N 0.824 122.062 121.223 0.026 0.000 1.971 39 L HA -0.179 4.160 4.340 -0.000 0.000 0.215 39 L C 2.786 179.670 176.870 0.024 0.000 1.072 39 L CA 2.425 57.278 54.840 0.021 0.000 0.758 39 L CB -1.472 40.596 42.059 0.016 0.000 0.889 39 L HN 0.490 nan 8.230 nan 0.000 0.433 40 E N -0.959 119.256 120.200 0.026 0.000 2.033 40 E HA -0.277 4.072 4.350 -0.000 0.000 0.199 40 E C 2.254 178.874 176.600 0.034 0.000 1.011 40 E CA 1.666 58.082 56.400 0.026 0.000 0.815 40 E CB -0.210 29.505 29.700 0.025 0.000 0.755 40 E HN 0.369 nan 8.360 nan 0.000 0.451 41 R N 0.080 120.608 120.500 0.046 0.000 2.119 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 41 R C 2.154 178.484 176.300 0.051 0.000 1.146 41 R CA 1.499 57.636 56.100 0.061 0.000 0.962 41 R CB -0.278 30.079 30.300 0.095 0.000 0.863 41 R HN 0.157 nan 8.270 nan 0.000 0.442 42 A N -0.730 122.114 122.820 0.039 0.000 2.195 42 A HA 0.262 4.581 4.320 -0.000 0.000 0.210 42 A C 1.370 178.967 177.584 0.021 0.000 1.165 42 A CA 0.675 52.728 52.037 0.027 0.000 0.806 42 A CB 0.208 19.221 19.000 0.020 0.000 0.847 42 A HN 0.439 nan 8.150 nan 0.000 0.482 43 G N -1.122 107.691 108.800 0.022 0.000 2.149 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.235 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.235 43 G C -0.025 174.883 174.900 0.014 0.000 1.018 43 G CA 0.126 45.236 45.100 0.017 0.000 0.728 43 G HN 0.802 nan 8.290 nan 0.000 0.508 44 V N 0.415 120.337 119.914 0.014 0.000 2.532 44 V HA 0.816 4.936 4.120 -0.000 0.000 0.295 44 V C 0.890 176.991 176.094 0.011 0.000 1.041 44 V CA -0.327 61.980 62.300 0.011 0.000 0.926 44 V CB 1.701 33.530 31.823 0.010 0.000 0.992 44 V HN 1.116 nan 8.190 nan 0.000 0.457 45 A N 3.162 125.987 122.820 0.009 0.000 2.354 45 A HA 0.668 4.987 4.320 -0.000 0.000 0.269 45 A C 1.435 179.024 177.584 0.008 0.000 1.109 45 A CA 0.279 52.321 52.037 0.008 0.000 0.800 45 A CB 0.722 19.726 19.000 0.008 0.000 1.045 45 A HN 1.325 nan 8.150 nan 0.000 0.489 46 A N 2.373 125.198 122.820 0.008 0.000 1.917 46 A HA -0.007 4.312 4.320 -0.000 0.000 0.219 46 A C 2.129 179.717 177.584 0.007 0.000 1.182 46 A CA 2.258 54.299 52.037 0.007 0.000 0.633 46 A CB -1.191 17.814 19.000 0.007 0.000 0.819 46 A HN 1.541 nan 8.150 nan 0.000 0.448 47 G N -0.975 107.829 108.800 0.007 0.000 2.586 47 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 47 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 47 G C 1.137 176.042 174.900 0.008 0.000 1.128 47 G CA 0.883 45.988 45.100 0.007 0.000 0.774 47 G HN 0.694 nan 8.290 nan 0.000 0.543 48 E N -0.670 119.534 120.200 0.007 0.000 2.474 48 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 48 E C 0.091 176.696 176.600 0.008 0.000 1.039 48 E CA -0.400 56.005 56.400 0.008 0.000 0.881 48 E CB 0.883 30.588 29.700 0.007 0.000 0.970 48 E HN 0.167 nan 8.360 nan 0.000 0.486 49 V N 2.037 121.955 119.914 0.007 0.000 2.488 49 V HA 0.011 4.131 4.120 -0.000 0.000 0.277 49 V C 0.730 176.831 176.094 0.011 0.000 1.046 49 V CA 0.154 62.458 62.300 0.005 0.000 0.986 49 V CB 1.191 33.014 31.823 0.001 0.000 0.989 49 V HN 0.195 nan 8.190 nan 0.000 0.475 50 N N 2.866 121.574 118.700 0.014 0.000 2.197 50 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 50 N C 0.469 176.000 175.510 0.035 0.000 1.030 50 N CA 0.609 53.674 53.050 0.025 0.000 0.851 50 N CB 0.410 38.915 38.487 0.029 0.000 1.003 50 N HN 0.833 nan 8.380 nan 0.000 0.430 51 E N -0.410 119.806 120.200 0.027 0.000 2.392 51 E HA 0.396 4.746 4.350 -0.000 0.000 0.279 51 E C -1.931 174.649 176.600 -0.033 0.000 0.964 51 E CA -0.618 55.802 56.400 0.033 0.000 0.777 51 E CB 1.871 31.634 29.700 0.106 0.000 1.249 51 E HN -0.270 nan 8.360 nan 0.000 0.449 52 V N 4.492 124.362 119.914 -0.074 0.000 2.409 52 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 52 V C -0.370 175.525 176.094 -0.332 0.000 1.020 52 V CA -0.545 61.666 62.300 -0.150 0.000 0.848 52 V CB 1.286 33.053 31.823 -0.092 0.000 0.990 52 V HN 0.538 nan 8.190 nan 0.000 0.430 53 I N 6.508 126.802 120.570 -0.461 0.000 2.390 53 I HA 0.509 4.679 4.170 -0.000 0.000 0.283 53 I C -0.872 174.958 176.117 -0.478 0.000 1.016 53 I CA -0.320 60.515 61.300 -0.776 0.000 1.151 53 I CB 1.308 38.779 38.000 -0.882 0.000 1.293 53 I HN 0.329 nan 8.210 nan 0.000 0.458 54 L N 5.538 126.514 121.223 -0.411 0.000 2.404 54 L HA 0.541 4.880 4.340 -0.000 0.000 0.272 54 L C 0.610 177.372 176.870 -0.181 0.000 0.980 54 L CA -0.596 54.102 54.840 -0.236 0.000 0.836 54 L CB 2.043 44.010 42.059 -0.153 0.000 1.238 54 L HN 0.670 nan 8.230 nan 0.000 0.408 55 G N 2.135 110.845 108.800 -0.149 0.000 2.441 55 G HA2 0.364 4.324 3.960 -0.000 0.000 0.243 55 G HA3 0.364 4.324 3.960 -0.000 0.000 0.243 55 G C -0.689 174.170 174.900 -0.069 0.000 1.281 55 G CA 0.079 45.123 45.100 -0.093 0.000 0.854 55 G HN 0.645 nan 8.290 nan 0.000 0.560 56 Q N 1.600 121.374 119.800 -0.044 0.000 2.443 56 Q HA 0.215 4.554 4.340 -0.000 0.000 0.241 56 Q C -0.424 175.561 176.000 -0.026 0.000 0.880 56 Q CA -0.703 55.076 55.803 -0.039 0.000 0.974 56 Q CB 1.623 30.343 28.738 -0.029 0.000 1.482 56 Q HN 0.297 nan 8.270 nan 0.000 0.448 57 V N 4.009 123.901 119.914 -0.037 0.000 2.725 57 V HA 0.053 4.173 4.120 -0.000 0.000 0.247 57 V C 0.635 176.713 176.094 -0.027 0.000 1.058 57 V CA 0.889 63.170 62.300 -0.031 0.000 1.080 57 V CB 0.127 31.921 31.823 -0.050 0.000 0.713 57 V HN 0.660 nan 8.190 nan 0.000 0.465 58 L N 2.209 123.415 121.223 -0.028 0.000 2.502 58 L HA 0.342 4.682 4.340 -0.000 0.000 0.247 58 L C -1.864 175.005 176.870 -0.002 0.000 1.180 58 L CA -0.780 54.050 54.840 -0.017 0.000 0.956 58 L CB 1.322 43.368 42.059 -0.023 0.000 1.282 58 L HN 0.122 nan 8.230 nan 0.000 0.470 59 P HA 0.091 nan 4.420 nan 0.000 0.261 59 P C 0.653 177.967 177.300 0.024 0.000 1.268 59 P CA 0.010 63.121 63.100 0.018 0.000 0.833 59 P CB 0.502 32.213 31.700 0.019 0.000 1.231 60 A N 0.809 123.641 122.820 0.021 0.000 2.584 60 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 60 A C 1.647 179.252 177.584 0.035 0.000 1.043 60 A CA 1.010 53.063 52.037 0.027 0.000 0.756 60 A CB -1.239 17.776 19.000 0.025 0.000 0.963 60 A HN 0.402 nan 8.150 nan 0.000 0.511 61 G N 1.510 110.332 108.800 0.037 0.000 2.212 61 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.266 61 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.266 61 G C 0.814 175.742 174.900 0.046 0.000 0.978 61 G CA 0.959 46.084 45.100 0.042 0.000 0.632 61 G HN 0.935 nan 8.290 nan 0.000 0.537 62 E N 0.450 120.679 120.200 0.049 0.000 2.427 62 E HA 0.390 4.739 4.350 -0.000 0.000 0.196 62 E C 1.438 178.066 176.600 0.048 0.000 1.028 62 E CA 1.134 57.576 56.400 0.071 0.000 0.864 62 E CB -0.154 29.603 29.700 0.096 0.000 0.813 62 E HN 1.761 nan 8.360 nan 0.000 0.514 63 G N 0.500 109.315 108.800 0.026 0.000 2.603 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 63 G C -0.992 173.903 174.900 -0.008 0.000 1.286 63 G CA -0.555 44.548 45.100 0.005 0.000 0.871 63 G HN 0.229 nan 8.290 nan 0.000 0.568 64 Q N 0.146 119.938 119.800 -0.014 0.000 2.283 64 Q HA 0.149 4.489 4.340 -0.000 0.000 0.301 64 Q C 1.088 177.074 176.000 -0.023 0.000 1.063 64 Q CA 0.764 56.559 55.803 -0.013 0.000 0.952 64 Q CB 0.203 28.933 28.738 -0.013 0.000 1.166 64 Q HN 0.915 nan 8.270 nan 0.000 0.381 65 N N 3.703 122.402 118.700 -0.002 0.000 2.767 65 N HA -0.185 4.555 4.740 -0.000 0.000 0.304 65 N C -2.245 173.252 175.510 -0.020 0.000 1.141 65 N CA -0.092 52.963 53.050 0.009 0.000 0.772 65 N CB 0.103 38.604 38.487 0.024 0.000 0.993 65 N HN 0.381 nan 8.380 nan 0.000 0.579 66 P HA -0.169 nan 4.420 nan 0.000 0.218 66 P C 1.034 178.324 177.300 -0.018 0.000 1.146 66 P CA 2.038 65.121 63.100 -0.028 0.000 0.813 66 P CB 0.004 31.729 31.700 0.043 0.000 0.778 67 A N -0.160 122.654 122.820 -0.010 0.000 1.902 67 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 67 A C 2.414 179.983 177.584 -0.025 0.000 1.181 67 A CA 1.943 53.965 52.037 -0.026 0.000 0.623 67 A CB -1.070 17.896 19.000 -0.057 0.000 0.818 67 A HN 0.018 nan 8.150 nan 0.000 0.443 68 R N 0.211 120.701 120.500 -0.016 0.000 2.081 68 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 68 R C 2.178 178.446 176.300 -0.052 0.000 1.131 68 R CA 2.182 58.271 56.100 -0.019 0.000 0.960 68 R CB -0.724 29.572 30.300 -0.006 0.000 0.856 68 R HN 0.695 nan 8.270 nan 0.000 0.436 69 Q N -0.552 119.180 119.800 -0.114 0.000 2.084 69 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 69 Q C 2.116 178.061 176.000 -0.091 0.000 0.978 69 Q CA 1.692 57.364 55.803 -0.218 0.000 0.844 69 Q CB -0.243 28.137 28.738 -0.596 0.000 0.898 69 Q HN 0.475 nan 8.270 nan 0.000 0.426 70 A N 1.330 124.150 122.820 -0.000 0.000 1.877 70 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 70 A C 2.348 179.953 177.584 0.036 0.000 1.186 70 A CA 1.625 53.711 52.037 0.081 0.000 0.620 70 A CB -0.870 18.171 19.000 0.068 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.443 71 A N -0.577 122.246 122.820 0.005 0.000 1.865 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 71 A C 2.234 179.821 177.584 0.006 0.000 1.191 71 A CA 2.127 54.164 52.037 -0.000 0.000 0.623 71 A CB -0.545 18.450 19.000 -0.008 0.000 0.826 71 A HN 0.452 nan 8.150 nan 0.000 0.444 72 M N -0.548 119.052 119.600 -0.001 0.000 2.117 72 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 72 M C 2.160 178.467 176.300 0.013 0.000 1.065 72 M CA 1.967 57.268 55.300 0.001 0.000 1.114 72 M CB -1.038 31.555 32.600 -0.012 0.000 1.361 72 M HN 0.580 nan 8.290 nan 0.000 0.408 73 K N 0.459 120.876 120.400 0.029 0.000 2.211 73 K HA -0.032 4.287 4.320 -0.000 0.000 0.203 73 K C 1.498 178.123 176.600 0.041 0.000 1.050 73 K CA 1.240 57.557 56.287 0.051 0.000 0.945 73 K CB 0.054 32.619 32.500 0.109 0.000 0.732 73 K HN 0.242 nan 8.250 nan 0.000 0.451 74 A N -0.012 122.829 122.820 0.034 0.000 2.302 74 A HA 0.258 4.578 4.320 -0.000 0.000 0.219 74 A C 1.201 178.795 177.584 0.017 0.000 1.243 74 A CA 0.623 52.675 52.037 0.026 0.000 0.856 74 A CB -0.312 18.702 19.000 0.023 0.000 0.893 74 A HN 0.546 nan 8.150 nan 0.000 0.491 75 G N -1.563 107.245 108.800 0.014 0.000 2.195 75 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 75 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 75 G C 0.256 175.161 174.900 0.008 0.000 0.984 75 G CA 0.052 45.158 45.100 0.010 0.000 0.633 75 G HN 0.816 nan 8.290 nan 0.000 0.525 76 V N 3.796 123.714 119.914 0.007 0.000 2.485 76 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 76 V C -0.696 175.402 176.094 0.006 0.000 1.022 76 V CA -0.744 61.559 62.300 0.006 0.000 1.067 76 V CB 0.638 32.463 31.823 0.003 0.000 0.967 76 V HN 0.287 nan 8.190 nan 0.000 0.479 77 P HA -0.007 nan 4.420 nan 0.000 0.271 77 P C 0.608 177.913 177.300 0.007 0.000 1.238 77 P CA -0.169 62.935 63.100 0.007 0.000 0.794 77 P CB 0.431 32.135 31.700 0.007 0.000 0.959 78 Q N -0.331 119.473 119.800 0.006 0.000 2.436 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 78 Q C 1.743 177.749 176.000 0.010 0.000 0.965 78 Q CA 1.086 56.892 55.803 0.007 0.000 0.910 78 Q CB -0.338 28.403 28.738 0.004 0.000 0.980 78 Q HN 0.508 nan 8.270 nan 0.000 0.491 79 E N 1.180 121.386 120.200 0.010 0.000 2.107 79 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 79 E C 0.444 177.055 176.600 0.017 0.000 0.982 79 E CA 0.543 56.950 56.400 0.012 0.000 0.809 79 E CB 0.070 29.776 29.700 0.010 0.000 0.756 79 E HN 0.471 nan 8.360 nan 0.000 0.459 80 A N 0.552 123.384 122.820 0.019 0.000 2.346 80 A HA 0.235 4.555 4.320 -0.000 0.000 0.255 80 A C 0.505 178.112 177.584 0.037 0.000 1.113 80 A CA 0.410 52.463 52.037 0.027 0.000 0.798 80 A CB 0.261 19.274 19.000 0.021 0.000 1.073 80 A HN 0.353 nan 8.150 nan 0.000 0.502 81 T N -3.084 111.504 114.554 0.058 0.000 2.888 81 T HA 0.831 5.181 4.350 -0.000 0.000 0.288 81 T C -0.502 174.263 174.700 0.109 0.000 1.063 81 T CA -0.142 62.011 62.100 0.088 0.000 1.010 81 T CB 1.746 70.684 68.868 0.116 0.000 1.214 81 T HN 2.151 nan 8.240 nan 0.000 0.533 82 A N 0.898 123.810 122.820 0.154 0.000 2.589 82 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 82 A C -1.845 175.894 177.584 0.258 0.000 1.062 82 A CA -1.076 51.032 52.037 0.118 0.000 0.686 82 A CB 1.357 20.376 19.000 0.031 0.000 1.282 82 A HN 1.183 nan 8.150 nan 0.000 0.404 83 W N 0.863 122.150 121.300 -0.021 0.000 3.248 83 W HA 0.690 5.350 4.660 -0.001 0.000 0.311 83 W C -0.348 176.158 176.519 -0.022 0.000 1.258 83 W CA -0.895 56.437 57.345 -0.021 0.000 1.191 83 W CB 0.965 30.413 29.460 -0.021 0.000 1.389 83 W HN 1.266 nan 8.180 nan 0.000 0.561 84 G N 1.794 110.726 108.800 0.220 0.000 2.410 84 G HA2 0.764 4.724 3.960 -0.000 0.000 0.330 84 G HA3 0.764 4.724 3.960 -0.000 0.000 0.330 84 G C -1.086 173.937 174.900 0.206 0.000 1.142 84 G CA -0.993 44.157 45.100 0.083 0.000 0.902 84 G HN 0.569 nan 8.290 nan 0.000 0.491 85 M N 0.087 119.739 119.600 0.088 0.000 2.550 85 M HA 0.647 5.127 4.480 -0.000 0.000 0.292 85 M C -1.332 175.004 176.300 0.059 0.000 1.221 85 M CA -1.185 54.204 55.300 0.147 0.000 0.873 85 M CB 2.417 35.165 32.600 0.246 0.000 1.727 85 M HN 0.331 nan 8.290 nan 0.000 0.459 86 N N 1.166 119.909 118.700 0.071 0.000 2.461 86 N HA 0.397 5.136 4.740 -0.000 0.000 0.284 86 N C -1.829 173.710 175.510 0.049 0.000 1.049 86 N CA -0.145 52.929 53.050 0.040 0.000 0.889 86 N CB 1.852 40.357 38.487 0.030 0.000 1.365 86 N HN 0.930 nan 8.380 nan 0.000 0.499 87 Q N 5.616 125.440 119.800 0.041 0.000 2.366 87 Q HA 0.312 4.652 4.340 -0.000 0.000 0.356 87 Q C -0.417 175.612 176.000 0.049 0.000 0.866 87 Q CA -0.356 55.480 55.803 0.056 0.000 1.109 87 Q CB 0.039 28.820 28.738 0.072 0.000 1.361 87 Q HN 0.759 nan 8.270 nan 0.000 0.404 91 S N 1.117 116.830 115.700 0.021 0.000 2.389 91 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 91 S C 2.547 177.127 174.600 -0.033 0.000 1.048 91 S CA 2.398 60.593 58.200 -0.008 0.000 1.117 91 S CB -0.893 62.295 63.200 -0.020 0.000 1.020 91 S HN 0.872 nan 8.310 nan 0.000 0.430 92 G N 1.496 110.278 108.800 -0.030 0.000 2.529 92 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.219 92 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.219 92 G C 1.382 176.260 174.900 -0.036 0.000 1.177 92 G CA 1.347 46.424 45.100 -0.039 0.000 0.773 92 G HN 0.396 nan 8.290 nan 0.000 0.573 93 L N 0.384 121.604 121.223 -0.005 0.000 2.072 93 L HA 0.176 4.516 4.340 -0.000 0.000 0.205 93 L C 2.723 179.566 176.870 -0.046 0.000 1.079 93 L CA 1.771 56.611 54.840 -0.000 0.000 0.752 93 L CB -0.741 41.349 42.059 0.050 0.000 0.906 93 L HN 0.173 nan 8.230 nan 0.000 0.436 94 R N 0.422 120.896 120.500 -0.044 0.000 2.096 94 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 94 R C 2.185 178.370 176.300 -0.192 0.000 1.139 94 R CA 1.890 57.923 56.100 -0.112 0.000 0.952 94 R CB -1.165 29.111 30.300 -0.040 0.000 0.854 94 R HN 0.456 nan 8.270 nan 0.000 0.436 95 A N -0.393 122.333 122.820 -0.157 0.000 1.948 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 95 A C 2.382 179.835 177.584 -0.218 0.000 1.177 95 A CA 2.003 53.909 52.037 -0.218 0.000 0.636 95 A CB -0.780 18.076 19.000 -0.240 0.000 0.815 95 A HN 0.208 nan 8.150 nan 0.000 0.449 96 V N -0.449 119.360 119.914 -0.175 0.000 2.427 96 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 96 V C 3.013 178.982 176.094 -0.208 0.000 1.051 96 V CA 1.847 64.055 62.300 -0.154 0.000 1.048 96 V CB -1.192 30.575 31.823 -0.093 0.000 0.666 96 V HN 0.635 nan 8.190 nan 0.000 0.456 97 A N -0.234 122.389 122.820 -0.329 0.000 1.898 97 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 97 A C 2.215 179.502 177.584 -0.494 0.000 1.181 97 A CA 1.623 53.305 52.037 -0.592 0.000 0.620 97 A CB -0.500 17.763 19.000 -1.229 0.000 0.819 97 A HN 0.494 nan 8.150 nan 0.000 0.442 98 L N -0.717 120.287 121.223 -0.365 0.000 2.046 98 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 98 L C 2.785 179.614 176.870 -0.069 0.000 1.077 98 L CA 1.156 55.900 54.840 -0.159 0.000 0.747 98 L CB -0.639 41.410 42.059 -0.015 0.000 0.896 98 L HN 0.490 nan 8.230 nan 0.000 0.432 99 G N -0.794 107.940 108.800 -0.110 0.000 2.421 99 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 99 G C 1.602 176.473 174.900 -0.049 0.000 1.143 99 G CA 0.433 45.494 45.100 -0.064 0.000 0.784 99 G HN 0.157 nan 8.290 nan 0.000 0.541 100 M N 0.747 120.295 119.600 -0.086 0.000 2.086 100 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 100 M C 2.450 178.734 176.300 -0.026 0.000 1.067 100 M CA 1.676 56.942 55.300 -0.056 0.000 1.116 100 M CB -0.905 31.647 32.600 -0.079 0.000 1.348 100 M HN 0.352 nan 8.290 nan 0.000 0.407 101 Q N -0.216 119.559 119.800 -0.042 0.000 2.124 101 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 101 Q C 2.007 178.023 176.000 0.027 0.000 0.977 101 Q CA 1.467 57.275 55.803 0.008 0.000 0.850 101 Q CB -0.296 28.447 28.738 0.008 0.000 0.901 101 Q HN 0.568 nan 8.270 nan 0.000 0.429 102 Q N 0.490 120.312 119.800 0.035 0.000 2.112 102 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 102 Q C 2.100 178.120 176.000 0.034 0.000 0.987 102 Q CA 1.405 57.239 55.803 0.052 0.000 0.858 102 Q CB -0.333 28.452 28.738 0.079 0.000 0.905 102 Q HN 0.438 nan 8.270 nan 0.000 0.420 103 I N 0.591 121.175 120.570 0.023 0.000 2.286 103 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 103 I C 2.286 178.416 176.117 0.022 0.000 1.104 103 I CA 1.087 62.398 61.300 0.019 0.000 1.397 103 I CB -0.472 37.535 38.000 0.012 0.000 1.072 103 I HN 0.061 nan 8.210 nan 0.000 0.417 104 A N 0.171 123.006 122.820 0.026 0.000 2.024 104 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 104 A C 2.287 179.890 177.584 0.031 0.000 1.164 104 A CA 2.249 54.305 52.037 0.032 0.000 0.643 104 A CB -1.181 17.845 19.000 0.043 0.000 0.806 104 A HN 0.521 nan 8.150 nan 0.000 0.451 105 T N -4.637 109.935 114.554 0.031 0.000 3.086 105 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 105 T C 1.257 175.970 174.700 0.022 0.000 1.074 105 T CA 0.982 63.099 62.100 0.027 0.000 0.988 105 T CB -0.035 68.850 68.868 0.028 0.000 0.988 105 T HN 1.681 nan 8.240 nan 0.000 0.530 106 G N 1.550 110.363 108.800 0.022 0.000 2.160 106 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 106 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 106 G C 0.433 175.344 174.900 0.018 0.000 1.008 106 G CA 0.304 45.415 45.100 0.018 0.000 0.724 106 G HN 0.536 nan 8.290 nan 0.000 0.514 107 D N -0.033 120.381 120.400 0.022 0.000 2.346 107 D HA 0.441 5.081 4.640 -0.000 0.000 0.206 107 D C 1.346 177.663 176.300 0.028 0.000 1.001 107 D CA 1.430 55.444 54.000 0.023 0.000 0.871 107 D CB 0.525 41.340 40.800 0.025 0.000 0.943 107 D HN 0.987 nan 8.370 nan 0.000 0.518 108 A N -0.940 121.897 122.820 0.028 0.000 2.610 108 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 108 A C 0.320 177.916 177.584 0.021 0.000 1.086 108 A CA -0.387 51.667 52.037 0.028 0.000 0.677 108 A CB 1.418 20.441 19.000 0.038 0.000 1.278 108 A HN -0.131 nan 8.150 nan 0.000 0.414 109 S N -0.593 115.117 115.700 0.017 0.000 2.566 109 S HA 0.409 4.879 4.470 -0.000 0.000 0.234 109 S C 0.255 174.861 174.600 0.010 0.000 1.075 109 S CA 0.598 58.805 58.200 0.013 0.000 0.926 109 S CB 0.021 63.228 63.200 0.012 0.000 0.811 109 S HN 0.515 nan 8.310 nan 0.000 0.518 110 I N 2.411 122.987 120.570 0.009 0.000 2.478 110 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 110 I C -1.457 174.660 176.117 -0.000 0.000 1.042 110 I CA -0.403 60.899 61.300 0.004 0.000 1.067 110 I CB 1.843 39.846 38.000 0.004 0.000 1.233 110 I HN 0.082 nan 8.210 nan 0.000 0.431 111 I N 6.676 127.240 120.570 -0.010 0.000 2.646 111 I HA 0.447 4.616 4.170 -0.000 0.000 0.299 111 I C -0.246 175.846 176.117 -0.041 0.000 1.036 111 I CA -0.911 60.374 61.300 -0.026 0.000 1.074 111 I CB 2.277 40.257 38.000 -0.033 0.000 1.258 111 I HN 0.084 nan 8.210 nan 0.000 0.430 112 V N 4.515 124.395 119.914 -0.057 0.000 2.370 112 V HA 0.789 4.908 4.120 -0.000 0.000 0.283 112 V C 0.178 176.207 176.094 -0.107 0.000 1.023 112 V CA -0.415 61.848 62.300 -0.062 0.000 0.857 112 V CB 1.378 33.174 31.823 -0.046 0.000 0.985 112 V HN 0.909 nan 8.190 nan 0.000 0.443 113 A N 3.559 126.316 122.820 -0.105 0.000 2.475 113 A HA 1.050 5.370 4.320 -0.000 0.000 0.301 113 A C 0.115 177.630 177.584 -0.115 0.000 1.059 113 A CA 0.130 52.078 52.037 -0.150 0.000 0.710 113 A CB 2.171 21.070 19.000 -0.167 0.000 1.288 113 A HN 1.385 nan 8.150 nan 0.000 0.408 114 G N -0.555 108.163 108.800 -0.136 0.000 2.566 114 G HA2 0.663 4.622 3.960 -0.000 0.000 0.138 114 G HA3 0.663 4.622 3.960 -0.000 0.000 0.138 114 G C -0.166 174.668 174.900 -0.109 0.000 1.133 114 G CA 0.494 45.536 45.100 -0.096 0.000 1.037 114 G HN 2.097 nan 8.290 nan 0.000 0.491 115 G N -0.637 108.112 108.800 -0.085 0.000 2.677 115 G HA2 0.756 4.715 3.960 -0.000 0.000 0.291 115 G HA3 0.756 4.715 3.960 -0.000 0.000 0.291 115 G C -0.706 174.144 174.900 -0.083 0.000 1.435 115 G CA 0.037 45.084 45.100 -0.088 0.000 0.826 115 G HN 1.387 nan 8.290 nan 0.000 0.491 116 M N -0.646 118.903 119.600 -0.086 0.000 2.618 116 M HA 0.956 5.436 4.480 -0.000 0.000 0.281 116 M C -1.381 174.866 176.300 -0.089 0.000 1.267 116 M CA -1.039 54.203 55.300 -0.096 0.000 0.845 116 M CB 2.744 35.285 32.600 -0.100 0.000 1.732 116 M HN 0.523 nan 8.290 nan 0.000 0.461 117 E N 0.261 120.401 120.200 -0.100 0.000 2.478 117 E HA 0.428 4.777 4.350 -0.000 0.000 0.293 117 E C -2.074 174.484 176.600 -0.070 0.000 1.011 117 E CA -0.146 56.206 56.400 -0.080 0.000 0.834 117 E CB 2.351 31.995 29.700 -0.093 0.000 1.226 117 E HN 0.740 nan 8.360 nan 0.000 0.419 118 S N 4.789 120.464 115.700 -0.042 0.000 2.532 118 S HA 0.327 4.797 4.470 -0.000 0.000 0.256 118 S C 0.552 175.176 174.600 0.040 0.000 1.298 118 S CA -0.381 57.814 58.200 -0.008 0.000 1.166 118 S CB 0.174 63.362 63.200 -0.019 0.000 1.022 118 S HN 0.688 nan 8.310 nan 0.000 0.480 119 M N 2.030 121.674 119.600 0.074 0.000 2.254 119 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 119 M C 2.256 178.746 176.300 0.317 0.000 1.066 119 M CA 1.063 56.436 55.300 0.123 0.000 1.123 119 M CB -0.335 32.278 32.600 0.021 0.000 1.388 119 M HN 0.551 nan 8.290 nan 0.000 0.425 120 S N 0.391 116.283 115.700 0.320 0.000 2.370 120 S HA -0.085 4.384 4.470 -0.000 0.000 0.226 120 S C 1.702 176.350 174.600 0.079 0.000 1.033 120 S CA 1.178 59.463 58.200 0.141 0.000 1.011 120 S CB -0.144 63.058 63.200 0.003 0.000 0.852 120 S HN 0.411 nan 8.310 nan 0.000 0.457 121 M N 1.032 120.674 119.600 0.070 0.000 2.659 121 M HA 0.250 4.730 4.480 -0.000 0.000 0.243 121 M C 0.694 177.032 176.300 0.063 0.000 1.111 121 M CA -0.182 55.147 55.300 0.049 0.000 1.070 121 M CB -1.609 31.008 32.600 0.027 0.000 1.525 121 M HN 0.150 nan 8.290 nan 0.000 0.517 122 A N 3.075 125.944 122.820 0.082 0.000 2.492 122 A HA 0.421 4.741 4.320 -0.000 0.000 0.254 122 A C -1.999 175.621 177.584 0.061 0.000 1.091 122 A CA -0.818 51.253 52.037 0.057 0.000 0.768 122 A CB -0.555 18.472 19.000 0.045 0.000 1.028 122 A HN 0.151 nan 8.150 nan 0.000 0.498 123 P HA 0.437 nan 4.420 nan 0.000 0.281 123 P C -0.864 176.476 177.300 0.067 0.000 1.281 123 P CA -0.379 62.777 63.100 0.094 0.000 0.811 123 P CB 0.644 32.397 31.700 0.088 0.000 1.154 124 H N -1.368 117.738 119.070 0.061 0.000 2.472 124 H HA 0.527 5.083 4.556 -0.000 0.000 0.335 124 H C 0.216 175.588 175.328 0.072 0.000 1.136 124 H CA 0.055 56.143 56.048 0.067 0.000 1.264 124 H CB 0.562 30.362 29.762 0.064 0.000 1.486 124 H HN 0.638 nan 8.280 nan 0.000 0.517 125 C N 0.782 120.199 119.300 0.195 0.000 3.323 125 C HA 0.998 5.458 4.460 -0.000 0.000 0.324 125 C C -0.912 174.181 174.990 0.173 0.000 1.428 125 C CA -0.679 58.431 59.018 0.153 0.000 1.368 125 C CB 0.867 28.667 27.740 0.100 0.000 1.731 125 C HN 1.013 nan 8.230 nan 0.000 0.455 126 A N 0.073 122.981 122.820 0.147 0.000 2.566 126 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 126 A C -1.243 176.379 177.584 0.064 0.000 1.059 126 A CA -0.224 51.894 52.037 0.135 0.000 0.691 126 A CB 0.780 19.910 19.000 0.217 0.000 1.282 126 A HN 1.342 nan 8.150 nan 0.000 0.401 127 H N 3.002 122.047 119.070 -0.042 0.000 2.782 127 H HA 0.504 5.059 4.556 -0.000 0.000 0.285 127 H C -0.785 174.460 175.328 -0.140 0.000 1.093 127 H CA 0.048 56.056 56.048 -0.066 0.000 1.410 127 H CB 0.578 30.312 29.762 -0.047 0.000 1.439 127 H HN 0.528 nan 8.280 nan 0.000 0.469 128 L N 5.665 126.541 121.223 -0.579 0.000 3.229 128 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 128 L C 1.991 178.608 176.870 -0.422 0.000 1.239 128 L CA -0.183 54.357 54.840 -0.500 0.000 1.035 128 L CB 0.296 42.158 42.059 -0.328 0.000 1.408 128 L HN 0.541 nan 8.230 nan 0.000 0.593 129 R N 0.498 120.688 120.500 -0.517 0.000 2.090 129 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 129 R C 2.184 178.374 176.300 -0.185 0.000 1.110 129 R CA 1.365 57.320 56.100 -0.242 0.000 0.973 129 R CB -0.323 29.921 30.300 -0.092 0.000 0.869 129 R HN 0.358 nan 8.270 nan 0.000 0.440 130 G N 0.691 109.352 108.800 -0.230 0.000 2.448 130 G HA2 0.166 4.126 3.960 -0.000 0.000 0.218 130 G HA3 0.166 4.126 3.960 -0.000 0.000 0.218 130 G C 0.618 175.442 174.900 -0.127 0.000 1.135 130 G CA 0.545 45.574 45.100 -0.117 0.000 0.784 130 G HN 0.634 nan 8.290 nan 0.000 0.543 131 G N -1.896 106.789 108.800 -0.192 0.000 2.707 131 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 131 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 131 G C -0.759 174.045 174.900 -0.160 0.000 1.315 131 G CA -0.441 44.561 45.100 -0.163 0.000 0.832 131 G HN 0.918 nan 8.290 nan 0.000 0.573 132 V N 2.444 122.277 119.914 -0.134 0.000 2.304 132 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 132 V C 1.252 177.338 176.094 -0.014 0.000 1.018 132 V CA -0.535 61.716 62.300 -0.082 0.000 0.814 132 V CB 1.247 33.020 31.823 -0.084 0.000 1.021 132 V HN 0.799 nan 8.190 nan 0.000 0.440 133 K N 3.195 123.590 120.400 -0.008 0.000 2.097 133 K HA 0.075 4.394 4.320 -0.000 0.000 0.205 133 K C 0.468 177.083 176.600 0.024 0.000 1.050 133 K CA 1.293 57.583 56.287 0.006 0.000 0.938 133 K CB 0.323 32.825 32.500 0.003 0.000 0.718 133 K HN 0.640 nan 8.250 nan 0.000 0.442 134 M N -1.331 118.290 119.600 0.035 0.000 2.414 134 M HA 0.394 4.874 4.480 -0.000 0.000 0.287 134 M C -1.407 174.929 176.300 0.060 0.000 1.181 134 M CA 0.131 55.457 55.300 0.043 0.000 0.933 134 M CB 2.457 35.074 32.600 0.030 0.000 1.732 134 M HN 0.337 nan 8.290 nan 0.000 0.486 135 G N 2.556 111.396 108.800 0.067 0.000 2.555 135 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 135 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 135 G C -1.785 173.179 174.900 0.107 0.000 1.275 135 G CA -0.780 44.363 45.100 0.073 0.000 0.871 135 G HN 0.762 nan 8.290 nan 0.000 0.603 136 D N -0.369 120.075 120.400 0.073 0.000 2.357 136 D HA 0.672 5.311 4.640 -0.000 0.000 0.242 136 D C 0.463 176.846 176.300 0.139 0.000 1.153 136 D CA 0.903 54.926 54.000 0.038 0.000 0.918 136 D CB 0.769 41.563 40.800 -0.009 0.000 1.181 136 D HN 0.763 nan 8.370 nan 0.000 0.435 137 F N -2.322 117.638 119.950 0.017 0.000 2.631 137 F HA 0.524 5.051 4.527 0.000 0.000 0.308 137 F C -0.693 175.124 175.800 0.030 0.000 1.097 137 F CA -1.256 56.757 58.000 0.023 0.000 0.952 137 F CB 1.243 40.256 39.000 0.020 0.000 1.307 137 F HN -0.118 nan 8.300 nan 0.000 0.450 138 K N 3.021 123.559 120.400 0.230 0.000 2.172 138 K HA 0.434 4.754 4.320 -0.000 0.000 0.276 138 K C -0.668 176.062 176.600 0.217 0.000 1.013 138 K CA -0.788 55.574 56.287 0.125 0.000 0.913 138 K CB 1.192 33.772 32.500 0.132 0.000 1.055 138 K HN 0.573 nan 8.250 nan 0.000 0.461 139 M N 4.048 123.714 119.600 0.111 0.000 2.108 139 M HA 0.250 4.730 4.480 -0.000 0.000 0.354 139 M C -0.422 176.032 176.300 0.257 0.000 1.229 139 M CA -0.699 54.719 55.300 0.198 0.000 1.081 139 M CB 0.435 33.099 32.600 0.107 0.000 1.606 139 M HN 0.421 nan 8.290 nan 0.000 0.467 140 I N 2.979 123.684 120.570 0.225 0.000 2.365 140 I HA 0.086 4.255 4.170 -0.000 0.000 0.291 140 I C 0.659 176.790 176.117 0.023 0.000 1.004 140 I CA -0.245 61.139 61.300 0.140 0.000 1.311 140 I CB 0.657 38.711 38.000 0.091 0.000 1.401 140 I HN 0.456 nan 8.210 nan 0.000 0.491 141 D N 4.792 125.117 120.400 -0.124 0.000 2.359 141 D HA -0.016 4.624 4.640 -0.000 0.000 0.250 141 D C 1.411 177.580 176.300 -0.218 0.000 1.264 141 D CA 0.084 53.776 54.000 -0.513 0.000 0.911 141 D CB 0.988 41.583 40.800 -0.342 0.000 1.056 141 D HN 0.745 nan 8.370 nan 0.000 0.499 142 T N 1.505 115.961 114.554 -0.164 0.000 2.833 142 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 142 T C 2.013 176.670 174.700 -0.071 0.000 1.054 142 T CA 1.151 63.207 62.100 -0.074 0.000 1.135 142 T CB -0.306 68.542 68.868 -0.034 0.000 0.869 142 T HN 0.535 nan 8.240 nan 0.000 0.466 143 M N 0.552 120.105 119.600 -0.078 0.000 2.108 143 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 143 M C 2.055 178.309 176.300 -0.077 0.000 1.066 143 M CA 1.865 57.127 55.300 -0.065 0.000 1.107 143 M CB -0.325 32.246 32.600 -0.048 0.000 1.356 143 M HN 0.237 nan 8.290 nan 0.000 0.406 144 I N 0.104 120.633 120.570 -0.068 0.000 2.233 144 I HA -0.207 3.962 4.170 -0.000 0.000 0.243 144 I C 2.409 178.488 176.117 -0.064 0.000 1.093 144 I CA 1.113 62.383 61.300 -0.050 0.000 1.380 144 I CB -0.913 37.096 38.000 0.016 0.000 1.067 144 I HN 0.323 nan 8.210 nan 0.000 0.413 145 K N 1.762 122.132 120.400 -0.050 0.000 1.985 145 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 145 K C 1.521 178.081 176.600 -0.068 0.000 1.047 145 K CA 1.902 58.160 56.287 -0.048 0.000 0.932 145 K CB -0.324 32.158 32.500 -0.030 0.000 0.716 145 K HN 0.183 nan 8.250 nan 0.000 0.439 146 D N -1.647 118.716 120.400 -0.062 0.000 2.323 146 D HA 0.047 4.687 4.640 -0.000 0.000 0.209 146 D C 1.452 177.711 176.300 -0.067 0.000 0.973 146 D CA 1.189 55.153 54.000 -0.060 0.000 0.874 146 D CB 0.333 41.107 40.800 -0.043 0.000 0.930 146 D HN 0.469 nan 8.370 nan 0.000 0.521 147 G N -0.434 108.318 108.800 -0.079 0.000 2.739 147 G HA2 0.151 4.111 3.960 -0.000 0.000 0.200 147 G HA3 0.151 4.111 3.960 -0.000 0.000 0.200 147 G C 1.093 175.925 174.900 -0.113 0.000 1.069 147 G CA -0.140 44.908 45.100 -0.087 0.000 0.768 147 G HN 0.196 nan 8.290 nan 0.000 0.565 148 L N 1.344 122.469 121.223 -0.163 0.000 3.229 148 L HA 0.336 4.675 4.340 -0.000 0.000 0.286 148 L C -0.272 176.368 176.870 -0.383 0.000 1.239 148 L CA 0.027 54.684 54.840 -0.305 0.000 1.035 148 L CB 1.293 43.082 42.059 -0.450 0.000 1.408 148 L HN -0.092 nan 8.230 nan 0.000 0.593 149 T N -0.449 113.986 114.554 -0.199 0.000 2.786 149 T HA 0.180 4.530 4.350 -0.000 0.000 0.283 149 T C -0.567 174.066 174.700 -0.111 0.000 0.992 149 T CA -0.408 61.617 62.100 -0.125 0.000 0.954 149 T CB 2.085 70.910 68.868 -0.073 0.000 0.934 149 T HN 0.014 nan 8.240 nan 0.000 0.440 150 D N 2.146 122.506 120.400 -0.066 0.000 2.458 150 D HA 0.318 4.958 4.640 -0.000 0.000 0.243 150 D C 1.096 177.240 176.300 -0.260 0.000 1.146 150 D CA -0.168 53.760 54.000 -0.120 0.000 0.877 150 D CB 0.709 41.497 40.800 -0.020 0.000 1.176 150 D HN 0.558 nan 8.370 nan 0.000 0.461 151 A N 3.270 125.783 122.820 -0.511 0.000 2.167 151 A HA 0.002 4.321 4.320 -0.000 0.000 0.214 151 A C 1.197 178.341 177.584 -0.733 0.000 1.151 151 A CA 0.558 52.212 52.037 -0.639 0.000 0.735 151 A CB -0.415 18.159 19.000 -0.711 0.000 0.802 151 A HN 0.615 nan 8.150 nan 0.000 0.467 152 F N -2.592 117.298 119.950 -0.100 0.000 2.274 152 F HA 0.148 4.675 4.527 -0.000 0.000 0.288 152 F C 1.642 177.164 175.800 -0.465 0.000 1.069 152 F CA 0.587 58.437 58.000 -0.250 0.000 1.343 152 F CB -0.619 38.260 39.000 -0.202 0.000 1.089 152 F HN 0.215 nan 8.300 nan 0.000 0.517 153 Y N -0.277 119.888 120.300 -0.226 0.000 2.458 153 Y HA 0.395 4.945 4.550 -0.001 0.000 0.256 153 Y C 2.008 177.635 175.900 -0.456 0.000 1.159 153 Y CA 0.130 57.956 58.100 -0.455 0.000 1.261 153 Y CB 0.019 37.899 38.460 -0.967 0.000 1.119 153 Y HN 0.205 nan 8.280 nan 0.000 0.524 154 G N -0.085 108.585 108.800 -0.216 0.000 2.189 154 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.267 154 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.267 154 G C 0.048 174.957 174.900 0.014 0.000 0.975 154 G CA 0.667 45.709 45.100 -0.097 0.000 0.644 154 G HN 0.435 nan 8.290 nan 0.000 0.537 155 Y N -0.353 120.008 120.300 0.100 0.000 2.480 155 Y HA 0.821 5.371 4.550 -0.001 0.000 0.323 155 Y C 0.673 176.620 175.900 0.077 0.000 1.267 155 Y CA -2.674 55.484 58.100 0.097 0.000 1.336 155 Y CB 0.158 38.671 38.460 0.088 0.000 1.361 155 Y HN 0.261 nan 8.280 nan 0.000 0.518 156 H N 1.578 120.799 119.070 0.253 0.000 2.603 156 H HA 0.154 4.710 4.556 -0.000 0.000 0.370 156 H C 1.090 176.380 175.328 -0.063 0.000 1.225 156 H CA -0.231 55.866 56.048 0.082 0.000 1.410 156 H CB 1.183 31.002 29.762 0.095 0.000 1.495 156 H HN 0.783 nan 8.280 nan 0.000 0.602 157 M N 2.621 122.253 119.600 0.054 0.000 2.106 157 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 157 M C 2.364 178.444 176.300 -0.367 0.000 1.068 157 M CA 1.608 56.932 55.300 0.041 0.000 1.100 157 M CB -1.732 31.002 32.600 0.223 0.000 1.351 157 M HN 0.822 nan 8.290 nan 0.000 0.404 158 G N -0.300 108.096 108.800 -0.674 0.000 2.505 158 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 158 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 158 G C 1.549 175.796 174.900 -1.090 0.000 1.145 158 G CA 1.816 45.791 45.100 -1.875 0.000 0.761 158 G HN 0.443 nan 8.290 nan 0.000 0.571 159 T N 0.883 115.022 114.554 -0.692 0.000 2.777 159 T HA -0.151 4.198 4.350 -0.000 0.000 0.266 159 T C 2.809 177.161 174.700 -0.581 0.000 1.040 159 T CA 2.248 64.004 62.100 -0.574 0.000 1.141 159 T CB -0.647 67.746 68.868 -0.792 0.000 0.868 159 T HN 0.624 nan 8.240 nan 0.000 0.444 160 T N 1.018 115.293 114.554 -0.465 0.000 2.803 160 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 160 T C 2.195 176.684 174.700 -0.352 0.000 1.052 160 T CA 1.240 63.168 62.100 -0.286 0.000 1.136 160 T CB -0.523 68.284 68.868 -0.101 0.000 0.864 160 T HN 0.325 nan 8.240 nan 0.000 0.467 161 A N 1.847 124.305 122.820 -0.603 0.000 1.873 161 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 161 A C 2.468 179.845 177.584 -0.346 0.000 1.186 161 A CA 1.433 53.112 52.037 -0.597 0.000 0.616 161 A CB -0.592 17.691 19.000 -1.195 0.000 0.823 161 A HN 0.515 nan 8.150 nan 0.000 0.442 162 E N 0.550 120.544 120.200 -0.342 0.000 2.085 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 162 E C 1.750 178.257 176.600 -0.156 0.000 0.994 162 E CA 1.316 57.596 56.400 -0.200 0.000 0.801 162 E CB -0.459 29.127 29.700 -0.189 0.000 0.743 162 E HN 0.578 nan 8.360 nan 0.000 0.453 163 N N 0.605 119.190 118.700 -0.191 0.000 2.061 163 N HA -0.139 4.601 4.740 -0.000 0.000 0.193 163 N C 2.038 177.524 175.510 -0.039 0.000 1.030 163 N CA 0.972 53.948 53.050 -0.122 0.000 0.856 163 N CB -0.551 37.853 38.487 -0.138 0.000 1.023 163 N HN 0.026 nan 8.380 nan 0.000 0.424 164 V N 1.420 121.315 119.914 -0.031 0.000 2.427 164 V HA -0.131 3.988 4.120 -0.000 0.000 0.248 164 V C 2.370 178.535 176.094 0.118 0.000 1.051 164 V CA 1.500 63.852 62.300 0.087 0.000 1.048 164 V CB -0.901 30.922 31.823 0.001 0.000 0.666 164 V HN 0.292 nan 8.190 nan 0.000 0.456 165 A N 0.496 123.325 122.820 0.015 0.000 1.851 165 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 165 A C 2.263 179.885 177.584 0.063 0.000 1.195 165 A CA 2.279 54.334 52.037 0.030 0.000 0.622 165 A CB -0.511 18.480 19.000 -0.015 0.000 0.831 165 A HN 0.550 nan 8.150 nan 0.000 0.444 166 K N -0.764 119.650 120.400 0.023 0.000 2.032 166 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 166 K C 2.420 179.031 176.600 0.019 0.000 1.048 166 K CA 1.728 58.022 56.287 0.012 0.000 0.927 166 K CB -0.234 32.256 32.500 -0.016 0.000 0.712 166 K HN 0.642 nan 8.250 nan 0.000 0.441 167 Q N -0.491 119.328 119.800 0.032 0.000 2.084 167 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 167 Q C 1.053 177.004 176.000 -0.083 0.000 0.978 167 Q CA 1.482 57.271 55.803 -0.023 0.000 0.844 167 Q CB 0.046 28.787 28.738 0.006 0.000 0.898 167 Q HN 0.419 nan 8.270 nan 0.000 0.426 168 W N 0.817 122.091 121.300 -0.042 0.000 3.316 168 W HA 0.183 4.843 4.660 -0.001 0.000 0.327 168 W C -0.205 176.297 176.519 -0.027 0.000 1.232 168 W CA -0.075 57.249 57.345 -0.035 0.000 1.805 168 W CB 0.511 29.947 29.460 -0.040 0.000 1.090 168 W HN 0.138 nan 8.180 nan 0.000 0.654 169 Q N 0.458 120.335 119.800 0.129 0.000 2.443 169 Q HA -0.221 4.118 4.340 -0.000 0.000 0.337 169 Q C -0.616 175.442 176.000 0.096 0.000 1.401 169 Q CA 0.524 56.373 55.803 0.078 0.000 0.943 169 Q CB -2.217 26.544 28.738 0.038 0.000 1.177 169 Q HN 0.343 nan 8.270 nan 0.000 0.394 170 L N 1.391 122.674 121.223 0.101 0.000 2.264 170 L HA 0.250 4.589 4.340 -0.000 0.000 0.287 170 L C 1.024 177.923 176.870 0.048 0.000 1.039 170 L CA -0.389 54.495 54.840 0.074 0.000 0.829 170 L CB 1.090 43.184 42.059 0.058 0.000 1.211 170 L HN 0.284 nan 8.230 nan 0.000 0.427 171 S N 1.836 117.564 115.700 0.046 0.000 2.587 171 S HA 0.096 4.566 4.470 -0.000 0.000 0.260 171 S C 1.158 175.781 174.600 0.039 0.000 1.353 171 S CA -0.485 57.738 58.200 0.038 0.000 0.995 171 S CB 1.197 64.419 63.200 0.038 0.000 0.912 171 S HN 0.681 nan 8.310 nan 0.000 0.568 172 R N 0.964 121.486 120.500 0.036 0.000 2.073 172 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 172 R C 1.399 177.727 176.300 0.048 0.000 1.134 172 R CA 2.330 58.454 56.100 0.040 0.000 0.952 172 R CB -1.314 29.005 30.300 0.032 0.000 0.850 172 R HN 0.802 nan 8.270 nan 0.000 0.433 173 D N 0.100 120.526 120.400 0.044 0.000 2.178 173 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 173 D C 1.613 177.949 176.300 0.060 0.000 0.980 173 D CA 1.382 55.410 54.000 0.047 0.000 0.842 173 D CB -0.118 40.704 40.800 0.038 0.000 0.948 173 D HN 0.579 nan 8.370 nan 0.000 0.472 174 E N 0.622 120.860 120.200 0.064 0.000 2.072 174 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 174 E C 1.924 178.588 176.600 0.106 0.000 0.982 174 E CA 0.696 57.144 56.400 0.080 0.000 0.803 174 E CB 0.190 29.930 29.700 0.067 0.000 0.755 174 E HN 0.245 nan 8.360 nan 0.000 0.453 175 Q N 0.222 120.072 119.800 0.084 0.000 2.049 175 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 175 Q C 1.841 177.930 176.000 0.148 0.000 0.971 175 Q CA 1.397 57.257 55.803 0.094 0.000 0.833 175 Q CB 0.052 28.823 28.738 0.056 0.000 0.896 175 Q HN 0.249 nan 8.270 nan 0.000 0.434 176 D N 0.662 121.126 120.400 0.107 0.000 2.123 176 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 176 D C 1.789 178.151 176.300 0.103 0.000 0.992 176 D CA 1.446 55.504 54.000 0.096 0.000 0.833 176 D CB -0.253 40.585 40.800 0.064 0.000 0.954 176 D HN 0.273 nan 8.370 nan 0.000 0.455 177 A N 0.247 123.129 122.820 0.104 0.000 1.883 177 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 177 A C 2.184 179.831 177.584 0.106 0.000 1.186 177 A CA 1.295 53.384 52.037 0.086 0.000 0.624 177 A CB -1.138 17.912 19.000 0.083 0.000 0.822 177 A HN 0.283 nan 8.150 nan 0.000 0.444 178 F N 0.945 120.907 119.950 0.021 0.000 2.126 178 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 178 F C 2.548 178.358 175.800 0.017 0.000 1.096 178 F CA 1.310 59.322 58.000 0.021 0.000 1.255 178 F CB -0.455 38.560 39.000 0.024 0.000 0.997 178 F HN 0.264 nan 8.300 nan 0.000 0.479 179 A N -0.088 122.899 122.820 0.277 0.000 1.865 179 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 179 A C 2.307 179.906 177.584 0.025 0.000 1.191 179 A CA 2.263 54.399 52.037 0.165 0.000 0.623 179 A CB -1.444 17.642 19.000 0.144 0.000 0.826 179 A HN 0.267 nan 8.150 nan 0.000 0.444 180 V N 0.021 119.944 119.914 0.014 0.000 2.287 180 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 180 V C 3.063 179.119 176.094 -0.063 0.000 1.053 180 V CA 2.156 64.445 62.300 -0.019 0.000 1.027 180 V CB -1.510 30.310 31.823 -0.005 0.000 0.646 180 V HN 0.639 nan 8.190 nan 0.000 0.447 181 A N -0.449 122.308 122.820 -0.105 0.000 1.883 181 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 181 A C 2.570 180.043 177.584 -0.186 0.000 1.186 181 A CA 2.452 54.394 52.037 -0.158 0.000 0.624 181 A CB -0.914 17.952 19.000 -0.223 0.000 0.822 181 A HN 0.507 nan 8.150 nan 0.000 0.444 182 S N -1.194 114.360 115.700 -0.244 0.000 2.399 182 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 182 S C 2.142 176.696 174.600 -0.076 0.000 1.022 182 S CA 1.487 59.584 58.200 -0.172 0.000 0.983 182 S CB -0.370 62.735 63.200 -0.158 0.000 0.803 182 S HN 0.600 nan 8.310 nan 0.000 0.480 183 Q N 1.240 121.002 119.800 -0.064 0.000 2.016 183 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 183 Q C 2.007 177.970 176.000 -0.062 0.000 0.978 183 Q CA 1.539 57.310 55.803 -0.053 0.000 0.833 183 Q CB -0.899 27.808 28.738 -0.051 0.000 0.895 183 Q HN 0.713 nan 8.270 nan 0.000 0.427 184 N N 0.706 119.366 118.700 -0.067 0.000 2.104 184 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 184 N C 1.774 177.244 175.510 -0.066 0.000 1.024 184 N CA 0.956 53.964 53.050 -0.069 0.000 0.853 184 N CB -0.018 38.431 38.487 -0.063 0.000 1.008 184 N HN 0.168 nan 8.380 nan 0.000 0.424 185 K N 0.440 120.801 120.400 -0.065 0.000 2.155 185 K HA 0.031 4.350 4.320 -0.000 0.000 0.203 185 K C 2.048 178.649 176.600 0.001 0.000 1.052 185 K CA 0.842 57.099 56.287 -0.050 0.000 0.948 185 K CB 0.036 32.497 32.500 -0.066 0.000 0.728 185 K HN 0.155 nan 8.250 nan 0.000 0.448 186 A N 1.215 124.055 122.820 0.033 0.000 1.968 186 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 186 A C 2.016 179.670 177.584 0.116 0.000 1.169 186 A CA 1.054 53.178 52.037 0.145 0.000 0.638 186 A CB -0.161 18.888 19.000 0.081 0.000 0.812 186 A HN 0.185 nan 8.150 nan 0.000 0.446 187 E N 0.187 120.364 120.200 -0.039 0.000 2.072 187 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 187 E C 2.239 178.771 176.600 -0.113 0.000 0.982 187 E CA 0.995 57.291 56.400 -0.173 0.000 0.803 187 E CB -0.173 29.366 29.700 -0.268 0.000 0.755 187 E HN 0.486 nan 8.360 nan 0.000 0.453 188 A N 1.377 124.152 122.820 -0.075 0.000 1.877 188 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 188 A C 2.414 179.954 177.584 -0.073 0.000 1.186 188 A CA 2.075 54.070 52.037 -0.071 0.000 0.620 188 A CB -0.696 18.263 19.000 -0.068 0.000 0.822 188 A HN 0.337 nan 8.150 nan 0.000 0.443 189 A N -0.802 121.970 122.820 -0.080 0.000 1.902 189 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 189 A C 2.240 179.721 177.584 -0.172 0.000 1.181 189 A CA 1.852 53.756 52.037 -0.222 0.000 0.623 189 A CB -0.625 18.124 19.000 -0.418 0.000 0.818 189 A HN 0.681 nan 8.150 nan 0.000 0.443 190 Q N -0.113 119.756 119.800 0.115 0.000 2.084 190 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 190 Q C 1.801 177.846 176.000 0.075 0.000 0.978 190 Q CA 1.714 57.661 55.803 0.240 0.000 0.844 190 Q CB -0.149 28.764 28.738 0.292 0.000 0.898 190 Q HN 0.645 nan 8.270 nan 0.000 0.426 191 K N 0.154 120.560 120.400 0.010 0.000 2.211 191 K HA -0.106 4.213 4.320 -0.000 0.000 0.203 191 K C 0.899 177.491 176.600 -0.014 0.000 1.050 191 K CA 1.149 57.435 56.287 -0.001 0.000 0.945 191 K CB 0.150 32.636 32.500 -0.025 0.000 0.732 191 K HN 0.319 nan 8.250 nan 0.000 0.451 192 D N -0.357 120.018 120.400 -0.042 0.000 2.339 192 D HA 0.048 4.687 4.640 -0.000 0.000 0.217 192 D C 0.976 177.244 176.300 -0.053 0.000 1.050 192 D CA 0.502 54.471 54.000 -0.051 0.000 0.856 192 D CB 0.660 41.415 40.800 -0.074 0.000 0.922 192 D HN 0.348 nan 8.370 nan 0.000 0.518 193 G N 1.679 110.454 108.800 -0.043 0.000 2.136 193 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.242 193 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.242 193 G C 1.125 175.974 174.900 -0.085 0.000 0.989 193 G CA -0.063 45.018 45.100 -0.032 0.000 0.682 193 G HN 0.308 nan 8.290 nan 0.000 0.522 194 R N -1.096 119.288 120.500 -0.193 0.000 2.285 194 R HA 0.107 4.446 4.340 -0.000 0.000 0.213 194 R C 1.324 177.381 176.300 -0.405 0.000 1.068 194 R CA 1.078 56.985 56.100 -0.322 0.000 1.004 194 R CB -0.183 29.838 30.300 -0.466 0.000 0.873 194 R HN 0.489 nan 8.270 nan 0.000 0.467 195 F N -0.140 119.789 119.950 -0.034 0.000 2.678 195 F HA 0.178 4.705 4.527 -0.000 0.000 0.305 195 F C 2.046 177.788 175.800 -0.097 0.000 1.090 195 F CA -0.123 57.844 58.000 -0.055 0.000 1.272 195 F CB 0.103 39.085 39.000 -0.029 0.000 1.060 195 F HN -0.189 nan 8.300 nan 0.000 0.576 196 K N 0.690 121.116 120.400 0.043 0.000 2.148 196 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 196 K C 1.169 177.707 176.600 -0.103 0.000 1.050 196 K CA 1.699 57.981 56.287 -0.007 0.000 0.942 196 K CB -0.026 32.474 32.500 -0.001 0.000 0.724 196 K HN 0.112 nan 8.250 nan 0.000 0.446 197 D N 0.921 121.210 120.400 -0.186 0.000 2.117 197 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 197 D C 1.858 177.699 176.300 -0.765 0.000 0.982 197 D CA 1.351 55.148 54.000 -0.339 0.000 0.828 197 D CB -0.078 40.589 40.800 -0.222 0.000 0.967 197 D HN 0.574 nan 8.370 nan 0.000 0.464 198 E N 0.896 120.566 120.200 -0.882 0.000 2.107 198 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 198 E C 0.917 177.328 176.600 -0.315 0.000 0.982 198 E CA 0.367 56.240 56.400 -0.878 0.000 0.809 198 E CB -0.109 29.333 29.700 -0.430 0.000 0.756 198 E HN 0.207 nan 8.360 nan 0.000 0.459 199 I N 2.064 122.541 120.570 -0.156 0.000 2.575 199 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 199 I C -0.236 175.858 176.117 -0.038 0.000 1.085 199 I CA -0.432 60.840 61.300 -0.046 0.000 1.403 199 I CB 1.660 39.669 38.000 0.015 0.000 1.409 199 I HN -0.018 nan 8.210 nan 0.000 0.557 200 V N 8.321 128.241 119.914 0.010 0.000 2.409 200 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 200 V C -2.376 173.767 176.094 0.082 0.000 1.017 200 V CA -2.126 60.193 62.300 0.032 0.000 0.841 200 V CB 1.660 33.506 31.823 0.038 0.000 1.003 200 V HN 0.506 nan 8.190 nan 0.000 0.426 201 P HA 0.091 nan 4.420 nan 0.000 0.264 201 P C -1.257 176.139 177.300 0.159 0.000 1.179 201 P CA 0.468 63.634 63.100 0.110 0.000 0.763 201 P CB 0.095 31.828 31.700 0.055 0.000 0.806 202 F N 3.912 123.899 119.950 0.060 0.000 2.467 202 F HA 0.435 4.962 4.527 -0.001 0.000 0.336 202 F C -0.475 175.356 175.800 0.053 0.000 1.123 202 F CA -1.043 56.969 58.000 0.020 0.000 0.964 202 F CB 0.820 39.783 39.000 -0.062 0.000 1.136 202 F HN 0.082 nan 8.300 nan 0.000 0.447 203 I N 7.777 127.876 120.570 -0.785 0.000 2.308 203 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 203 I C -0.252 175.483 176.117 -0.638 0.000 1.078 203 I CA -0.486 60.504 61.300 -0.517 0.000 1.292 203 I CB 0.706 38.485 38.000 -0.369 0.000 1.423 203 I HN 0.286 nan 8.210 nan 0.000 0.493 204 V N 7.815 127.622 119.914 -0.179 0.000 2.377 204 V HA 0.017 4.137 4.120 -0.000 0.000 0.254 204 V C 1.058 177.135 176.094 -0.029 0.000 1.060 204 V CA -0.517 61.809 62.300 0.043 0.000 1.068 204 V CB -0.520 31.436 31.823 0.220 0.000 1.113 204 V HN 0.554 nan 8.190 nan 0.000 0.484 205 K N 4.397 124.756 120.400 -0.069 0.000 2.402 205 K HA 0.176 4.495 4.320 -0.000 0.000 0.279 205 K C 0.658 177.255 176.600 -0.005 0.000 1.082 205 K CA 0.238 56.496 56.287 -0.050 0.000 1.080 205 K CB 0.922 33.391 32.500 -0.052 0.000 0.899 205 K HN 0.800 nan 8.250 nan 0.000 0.469 206 G N 2.081 110.876 108.800 -0.008 0.000 2.753 206 G HA2 0.315 4.275 3.960 -0.000 0.000 0.285 206 G HA3 0.315 4.275 3.960 -0.000 0.000 0.285 206 G C 0.696 175.595 174.900 -0.002 0.000 1.344 206 G CA -0.450 44.652 45.100 0.002 0.000 1.050 206 G HN 0.531 nan 8.290 nan 0.000 0.532 207 R N -0.937 119.563 120.500 0.000 0.000 2.197 207 R HA 0.209 4.549 4.340 -0.000 0.000 0.188 207 R C 0.632 176.930 176.300 -0.003 0.000 1.015 207 R CA 0.291 56.391 56.100 -0.001 0.000 1.132 207 R CB -0.003 30.298 30.300 0.001 0.000 1.134 207 R HN 0.357 nan 8.270 nan 0.000 0.560 208 K N 1.349 121.748 120.400 -0.002 0.000 2.969 208 K HA 0.378 4.698 4.320 -0.000 0.000 0.222 208 K C -0.582 176.016 176.600 -0.003 0.000 1.172 208 K CA 0.301 56.586 56.287 -0.003 0.000 1.192 208 K CB 1.066 33.565 32.500 -0.002 0.000 1.111 208 K HN 0.555 nan 8.250 nan 0.000 0.457 209 G N 1.103 109.900 108.800 -0.005 0.000 2.931 209 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.675 209 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.675 209 G C -1.710 173.186 174.900 -0.006 0.000 1.339 209 G CA -1.168 43.928 45.100 -0.006 0.000 0.866 209 G HN 0.091 nan 8.290 nan 0.000 0.616 210 D N 0.492 120.884 120.400 -0.013 0.000 2.210 210 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 210 D C 0.534 176.826 176.300 -0.013 0.000 1.062 210 D CA 0.191 54.178 54.000 -0.021 0.000 0.891 210 D CB 1.643 42.421 40.800 -0.038 0.000 1.186 210 D HN 0.452 nan 8.370 nan 0.000 0.432 211 I N 1.094 121.661 120.570 -0.004 0.000 2.465 211 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 211 I C 0.046 176.175 176.117 0.019 0.000 1.014 211 I CA -0.529 60.779 61.300 0.013 0.000 1.093 211 I CB 2.117 40.136 38.000 0.031 0.000 1.267 211 I HN 0.033 nan 8.210 nan 0.000 0.431 212 T N 5.653 120.218 114.554 0.019 0.000 2.744 212 T HA 0.374 4.723 4.350 -0.000 0.000 0.291 212 T C -0.234 174.514 174.700 0.080 0.000 0.957 212 T CA -0.317 61.801 62.100 0.029 0.000 1.002 212 T CB 0.952 69.825 68.868 0.008 0.000 0.919 212 T HN 0.161 nan 8.240 nan 0.000 0.468 213 V N 4.756 124.769 119.914 0.165 0.000 2.370 213 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 213 V C 0.245 176.452 176.094 0.188 0.000 1.023 213 V CA -0.664 61.748 62.300 0.187 0.000 0.857 213 V CB 1.424 33.425 31.823 0.296 0.000 0.985 213 V HN 1.026 nan 8.190 nan 0.000 0.443 214 D N 2.603 123.068 120.400 0.109 0.000 2.562 214 D HA 0.400 5.040 4.640 -0.000 0.000 0.246 214 D C 0.013 176.354 176.300 0.067 0.000 1.347 214 D CA 0.216 54.273 54.000 0.094 0.000 0.800 214 D CB 0.808 41.650 40.800 0.070 0.000 1.111 214 D HN 0.583 nan 8.370 nan 0.000 0.508 215 A N 0.135 122.982 122.820 0.046 0.000 2.414 215 A HA 0.516 4.836 4.320 -0.000 0.000 0.306 215 A C -0.970 176.608 177.584 -0.011 0.000 1.054 215 A CA -0.801 51.253 52.037 0.029 0.000 0.724 215 A CB 1.175 20.197 19.000 0.038 0.000 1.267 215 A HN 0.008 nan 8.150 nan 0.000 0.418 216 D N 2.181 122.557 120.400 -0.040 0.000 2.349 216 D HA 0.032 4.672 4.640 -0.000 0.000 0.266 216 D C 1.234 177.523 176.300 -0.018 0.000 1.293 216 D CA 0.474 54.432 54.000 -0.070 0.000 0.926 216 D CB 0.962 41.651 40.800 -0.185 0.000 1.090 216 D HN 0.800 nan 8.370 nan 0.000 0.502 217 E N 2.344 122.525 120.200 -0.032 0.000 2.435 217 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 217 E C 1.121 177.752 176.600 0.051 0.000 1.029 217 E CA 0.322 56.711 56.400 -0.017 0.000 0.865 217 E CB -0.091 29.560 29.700 -0.081 0.000 0.833 217 E HN 0.473 nan 8.360 nan 0.000 0.510 218 Y N 1.554 121.820 120.300 -0.057 0.000 2.516 218 Y HA 0.196 4.745 4.550 -0.001 0.000 0.291 218 Y C 0.560 176.461 175.900 0.002 0.000 1.131 218 Y CA -0.161 57.923 58.100 -0.027 0.000 1.281 218 Y CB 0.181 38.625 38.460 -0.027 0.000 1.013 218 Y HN -0.074 nan 8.280 nan 0.000 0.554 219 I N 3.312 123.871 120.570 -0.019 0.000 2.692 219 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 219 I C 0.225 176.347 176.117 0.007 0.000 1.159 219 I CA 0.285 61.562 61.300 -0.038 0.000 1.423 219 I CB 0.444 38.462 38.000 0.030 0.000 1.380 219 I HN 0.096 nan 8.210 nan 0.000 0.580 220 R N 4.550 125.032 120.500 -0.029 0.000 2.387 220 R HA 0.477 4.817 4.340 -0.000 0.000 0.314 220 R C -1.159 175.223 176.300 0.138 0.000 0.958 220 R CA -0.942 55.190 56.100 0.053 0.000 0.846 220 R CB 0.856 31.117 30.300 -0.064 0.000 1.147 220 R HN 0.457 nan 8.270 nan 0.000 0.447 221 H N 1.567 120.604 119.070 -0.054 0.000 2.722 221 H HA 0.234 4.790 4.556 -0.000 0.000 0.328 221 H C 1.234 176.542 175.328 -0.033 0.000 1.067 221 H CA 0.748 56.776 56.048 -0.034 0.000 1.447 221 H CB 1.156 30.903 29.762 -0.026 0.000 1.469 221 H HN 1.016 nan 8.280 nan 0.000 0.544 222 G N 1.722 110.553 108.800 0.052 0.000 2.249 222 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.273 222 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.273 222 G C 0.451 175.356 174.900 0.008 0.000 1.036 222 G CA 0.055 45.168 45.100 0.022 0.000 0.824 222 G HN 0.952 nan 8.290 nan 0.000 0.504 223 A N 0.272 123.090 122.820 -0.004 0.000 2.548 223 A HA 0.588 4.908 4.320 -0.000 0.000 0.247 223 A C 1.063 178.642 177.584 -0.009 0.000 1.067 223 A CA 1.401 53.431 52.037 -0.011 0.000 0.757 223 A CB 0.190 19.176 19.000 -0.023 0.000 0.996 223 A HN 2.001 nan 8.150 nan 0.000 0.504 224 T N 0.812 115.363 114.554 -0.005 0.000 2.925 224 T HA 0.445 4.794 4.350 -0.000 0.000 0.285 224 T C 0.826 175.527 174.700 0.001 0.000 1.021 224 T CA -0.403 61.696 62.100 -0.002 0.000 1.042 224 T CB 1.046 69.913 68.868 -0.001 0.000 1.037 224 T HN 0.677 nan 8.240 nan 0.000 0.481 225 L N 1.174 122.399 121.223 0.004 0.000 2.156 225 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 225 L C 1.945 178.821 176.870 0.011 0.000 1.095 225 L CA 1.765 56.611 54.840 0.010 0.000 0.770 225 L CB -0.628 41.438 42.059 0.012 0.000 0.914 225 L HN 0.730 nan 8.230 nan 0.000 0.439 226 D N -0.478 119.926 120.400 0.007 0.000 2.123 226 D HA -0.194 4.445 4.640 -0.000 0.000 0.196 226 D C 2.395 178.699 176.300 0.006 0.000 0.992 226 D CA 1.752 55.757 54.000 0.007 0.000 0.833 226 D CB -0.222 40.581 40.800 0.004 0.000 0.954 226 D HN 0.571 nan 8.370 nan 0.000 0.455 227 S N -0.077 115.626 115.700 0.004 0.000 2.402 227 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 227 S C 1.983 176.586 174.600 0.006 0.000 1.021 227 S CA 0.778 58.980 58.200 0.003 0.000 0.974 227 S CB -0.206 62.993 63.200 -0.001 0.000 0.800 227 S HN 0.037 nan 8.310 nan 0.000 0.484 228 M N 2.537 122.143 119.600 0.010 0.000 2.132 228 M HA 0.253 4.733 4.480 -0.000 0.000 0.263 228 M C 2.119 178.432 176.300 0.021 0.000 1.065 228 M CA 1.497 56.807 55.300 0.018 0.000 1.122 228 M CB -0.871 31.743 32.600 0.023 0.000 1.365 228 M HN 0.448 nan 8.290 nan 0.000 0.411 229 A N -1.295 121.536 122.820 0.018 0.000 2.206 229 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 229 A C 1.923 179.514 177.584 0.013 0.000 1.158 229 A CA 0.871 52.919 52.037 0.018 0.000 0.761 229 A CB -0.531 18.479 19.000 0.017 0.000 0.801 229 A HN 0.536 nan 8.150 nan 0.000 0.473 230 K N -0.604 119.802 120.400 0.009 0.000 2.361 230 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 230 K C -0.121 176.481 176.600 0.003 0.000 1.032 230 K CA -0.177 56.113 56.287 0.005 0.000 1.048 230 K CB 0.130 32.632 32.500 0.003 0.000 0.842 230 K HN 0.389 nan 8.250 nan 0.000 0.526 231 L N 1.804 123.030 121.223 0.004 0.000 2.439 231 L HA 0.125 4.465 4.340 -0.000 0.000 0.269 231 L C 0.359 177.226 176.870 -0.004 0.000 1.179 231 L CA -0.155 54.684 54.840 -0.000 0.000 0.828 231 L CB 0.484 42.544 42.059 0.002 0.000 1.106 231 L HN 0.005 nan 8.230 nan 0.000 0.467 232 R N 2.334 122.824 120.500 -0.016 0.000 2.500 232 R HA 0.332 4.672 4.340 -0.000 0.000 0.277 232 R C -2.311 173.966 176.300 -0.037 0.000 1.026 232 R CA -1.499 54.587 56.100 -0.022 0.000 1.058 232 R CB 0.575 30.858 30.300 -0.028 0.000 1.078 232 R HN 0.333 nan 8.270 nan 0.000 0.509 233 P HA 0.005 nan 4.420 nan 0.000 0.267 233 P C -0.581 176.647 177.300 -0.120 0.000 1.205 233 P CA 0.273 63.349 63.100 -0.040 0.000 0.765 233 P CB 1.115 32.809 31.700 -0.010 0.000 0.828 234 A N 2.141 124.816 122.820 -0.242 0.000 2.081 234 A HA 0.070 4.389 4.320 -0.000 0.000 0.214 234 A C 1.017 178.162 177.584 -0.732 0.000 1.158 234 A CA 0.967 52.676 52.037 -0.547 0.000 0.724 234 A CB -0.743 17.760 19.000 -0.827 0.000 0.826 234 A HN 0.493 nan 8.150 nan 0.000 0.463 235 F N -0.897 119.009 119.950 -0.073 0.000 2.577 235 F HA 0.250 4.777 4.527 -0.000 0.000 0.276 235 F C 0.428 176.183 175.800 -0.074 0.000 1.032 235 F CA -0.403 57.539 58.000 -0.096 0.000 1.297 235 F CB 0.303 39.212 39.000 -0.150 0.000 1.061 235 F HN 0.029 nan 8.300 nan 0.000 0.680 236 D N 0.741 121.201 120.400 0.100 0.000 2.329 236 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 236 D C 0.855 177.161 176.300 0.010 0.000 1.088 236 D CA -0.073 53.947 54.000 0.032 0.000 0.835 236 D CB 1.568 42.372 40.800 0.006 0.000 1.078 236 D HN -0.222 nan 8.370 nan 0.000 0.495 237 K N 2.003 122.405 120.400 0.004 0.000 2.127 237 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 237 K C 0.983 177.580 176.600 -0.004 0.000 1.047 237 K CA 1.381 57.665 56.287 -0.005 0.000 0.927 237 K CB -0.013 32.487 32.500 -0.001 0.000 0.716 237 K HN 0.678 nan 8.250 nan 0.000 0.450 238 E N -0.987 119.213 120.200 -0.000 0.000 2.815 238 E HA 0.260 4.609 4.350 -0.000 0.000 0.211 238 E C 0.533 177.134 176.600 0.001 0.000 1.004 238 E CA -0.411 55.989 56.400 0.000 0.000 1.173 238 E CB 0.349 30.050 29.700 0.001 0.000 1.163 238 E HN 0.110 nan 8.360 nan 0.000 0.449 239 G N -0.002 108.800 108.800 0.004 0.000 2.494 239 G HA2 0.152 4.112 3.960 -0.000 0.000 0.270 239 G HA3 0.152 4.112 3.960 -0.000 0.000 0.270 239 G C 0.292 175.201 174.900 0.015 0.000 1.423 239 G CA 0.091 45.196 45.100 0.008 0.000 1.055 239 G HN 0.136 nan 8.290 nan 0.000 0.536 240 T N -1.589 112.979 114.554 0.023 0.000 2.969 240 T HA 0.231 4.581 4.350 -0.000 0.000 0.258 240 T C 0.360 175.094 174.700 0.057 0.000 0.962 240 T CA -0.123 61.996 62.100 0.032 0.000 0.903 240 T CB 0.155 69.036 68.868 0.022 0.000 1.177 240 T HN 0.161 nan 8.240 nan 0.000 0.511 241 V N 3.707 123.673 119.914 0.087 0.000 2.498 241 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 241 V C 0.720 176.912 176.094 0.164 0.000 1.048 241 V CA -0.265 62.135 62.300 0.167 0.000 0.967 241 V CB 1.140 33.099 31.823 0.227 0.000 0.988 241 V HN 0.600 nan 8.190 nan 0.000 0.473 242 T N 1.516 116.161 114.554 0.152 0.000 2.773 242 T HA 0.681 5.030 4.350 -0.000 0.000 0.278 242 T C 1.011 175.766 174.700 0.091 0.000 1.011 242 T CA -0.041 62.100 62.100 0.069 0.000 1.014 242 T CB 1.806 70.699 68.868 0.042 0.000 1.293 242 T HN 0.578 nan 8.240 nan 0.000 0.554 243 A N -0.103 122.733 122.820 0.027 0.000 2.014 243 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 243 A C 2.242 179.872 177.584 0.077 0.000 1.163 243 A CA 1.558 53.625 52.037 0.049 0.000 0.652 243 A CB -1.487 17.523 19.000 0.017 0.000 0.808 243 A HN 1.086 nan 8.150 nan 0.000 0.449 244 G N 0.443 109.279 108.800 0.060 0.000 2.511 244 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 244 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 244 G C 0.885 175.832 174.900 0.079 0.000 1.133 244 G CA 0.972 46.103 45.100 0.052 0.000 0.792 244 G HN 0.745 nan 8.290 nan 0.000 0.539 245 N N -0.209 118.556 118.700 0.108 0.000 2.234 245 N HA 0.489 5.228 4.740 -0.000 0.000 0.227 245 N C 0.105 175.704 175.510 0.149 0.000 1.151 245 N CA 0.045 53.176 53.050 0.134 0.000 0.865 245 N CB 0.583 39.151 38.487 0.135 0.000 1.066 245 N HN 0.225 nan 8.380 nan 0.000 0.515 246 A N -0.052 122.844 122.820 0.127 0.000 2.354 246 A HA 0.773 5.092 4.320 -0.000 0.000 0.321 246 A C 0.262 177.798 177.584 -0.080 0.000 1.125 246 A CA -0.555 51.486 52.037 0.007 0.000 0.799 246 A CB 0.859 19.951 19.000 0.153 0.000 1.293 246 A HN 0.331 nan 8.150 nan 0.000 0.452 247 S N 0.067 115.589 115.700 -0.296 0.000 2.626 247 S HA 0.617 5.087 4.470 -0.000 0.000 0.257 247 S C 0.644 175.224 174.600 -0.034 0.000 1.288 247 S CA 0.011 58.134 58.200 -0.129 0.000 0.980 247 S CB 0.548 63.618 63.200 -0.216 0.000 0.975 247 S HN 1.492 nan 8.310 nan 0.000 0.577 248 G N -1.048 107.719 108.800 -0.055 0.000 2.887 248 G HA2 0.615 4.575 3.960 -0.000 0.000 0.277 248 G HA3 0.615 4.575 3.960 -0.000 0.000 0.277 248 G C -1.181 173.570 174.900 -0.249 0.000 1.346 248 G CA -1.300 43.697 45.100 -0.172 0.000 1.058 248 G HN 0.664 nan 8.290 nan 0.000 0.535 249 L N 0.795 121.823 121.223 -0.325 0.000 2.264 249 L HA 0.480 4.819 4.340 -0.000 0.000 0.289 249 L C -0.428 176.269 176.870 -0.289 0.000 1.044 249 L CA -0.526 54.076 54.840 -0.397 0.000 0.807 249 L CB 1.242 42.786 42.059 -0.859 0.000 1.192 249 L HN 0.458 nan 8.230 nan 0.000 0.425 250 N N 0.869 119.449 118.700 -0.201 0.000 2.732 250 N HA 0.489 5.229 4.740 -0.000 0.000 0.259 250 N C -1.792 173.702 175.510 -0.027 0.000 1.402 250 N CA -0.901 52.076 53.050 -0.122 0.000 0.829 250 N CB 1.774 40.125 38.487 -0.227 0.000 1.495 250 N HN 0.393 nan 8.380 nan 0.000 0.511 251 D N -0.614 119.812 120.400 0.042 0.000 2.299 251 D HA 0.800 5.439 4.640 -0.000 0.000 0.243 251 D C -0.021 176.347 176.300 0.114 0.000 0.982 251 D CA -0.290 53.769 54.000 0.099 0.000 0.924 251 D CB 1.845 42.778 40.800 0.222 0.000 1.238 251 D HN 0.656 nan 8.370 nan 0.000 0.484 252 G N -1.210 107.593 108.800 0.005 0.000 2.328 252 G HA2 0.608 4.568 3.960 -0.000 0.000 0.299 252 G HA3 0.608 4.568 3.960 -0.000 0.000 0.299 252 G C -2.036 172.788 174.900 -0.126 0.000 1.435 252 G CA -0.188 44.891 45.100 -0.035 0.000 0.865 252 G HN 0.638 nan 8.290 nan 0.000 0.601 253 A N -1.056 121.686 122.820 -0.129 0.000 2.574 253 A HA 1.126 5.446 4.320 -0.000 0.000 0.297 253 A C -0.361 177.181 177.584 -0.070 0.000 1.062 253 A CA 0.341 52.306 52.037 -0.120 0.000 0.686 253 A CB 1.483 20.383 19.000 -0.168 0.000 1.285 253 A HN 2.632 nan 8.150 nan 0.000 0.403 254 A N 0.143 122.934 122.820 -0.048 0.000 2.547 254 A HA 1.033 5.353 4.320 -0.000 0.000 0.297 254 A C -0.494 177.079 177.584 -0.017 0.000 1.056 254 A CA 0.136 52.165 52.037 -0.014 0.000 0.688 254 A CB 1.207 20.211 19.000 0.006 0.000 1.282 254 A HN 2.707 nan 8.150 nan 0.000 0.400 255 A N 0.083 122.906 122.820 0.005 0.000 2.609 255 A HA 1.025 5.345 4.320 -0.000 0.000 0.291 255 A C -0.548 177.048 177.584 0.020 0.000 1.096 255 A CA -0.026 52.007 52.037 -0.008 0.000 0.684 255 A CB 1.088 20.075 19.000 -0.022 0.000 1.282 255 A HN 2.622 nan 8.150 nan 0.000 0.412 256 A N 0.090 122.908 122.820 -0.003 0.000 2.435 256 A HA 0.756 5.076 4.320 -0.000 0.000 0.304 256 A C -1.252 176.326 177.584 -0.009 0.000 1.064 256 A CA -0.413 51.627 52.037 0.004 0.000 0.727 256 A CB 1.232 20.228 19.000 -0.007 0.000 1.284 256 A HN 1.306 nan 8.150 nan 0.000 0.415 257 L N 3.036 124.258 121.223 -0.001 0.000 2.272 257 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 257 L C -1.321 175.541 176.870 -0.012 0.000 1.032 257 L CA -0.797 54.040 54.840 -0.006 0.000 0.810 257 L CB 0.797 42.858 42.059 0.004 0.000 1.205 257 L HN 0.534 nan 8.230 nan 0.000 0.422 258 L N 6.329 127.541 121.223 -0.018 0.000 2.334 258 L HA 0.682 5.021 4.340 -0.000 0.000 0.273 258 L C -0.072 176.792 176.870 -0.009 0.000 1.013 258 L CA -0.451 54.379 54.840 -0.017 0.000 0.816 258 L CB 1.457 43.500 42.059 -0.027 0.000 1.278 258 L HN 0.777 nan 8.230 nan 0.000 0.431 259 M N 0.161 119.759 119.600 -0.004 0.000 2.790 259 M HA 0.438 4.918 4.480 -0.000 0.000 0.272 259 M C -0.485 175.818 176.300 0.005 0.000 1.168 259 M CA -0.673 54.628 55.300 0.001 0.000 0.829 259 M CB 2.069 34.670 32.600 0.002 0.000 1.675 259 M HN 0.479 nan 8.290 nan 0.000 0.505 260 S N -0.067 115.638 115.700 0.008 0.000 2.576 260 S HA 0.079 4.548 4.470 -0.000 0.000 0.272 260 S C 0.667 175.273 174.600 0.010 0.000 1.352 260 S CA 0.542 58.749 58.200 0.011 0.000 1.021 260 S CB 1.061 64.269 63.200 0.012 0.000 0.887 260 S HN 0.961 nan 8.310 nan 0.000 0.542 261 E N 1.438 121.646 120.200 0.013 0.000 2.110 261 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 261 E C 2.166 178.773 176.600 0.011 0.000 0.988 261 E CA 1.176 57.584 56.400 0.013 0.000 0.804 261 E CB -0.551 29.159 29.700 0.017 0.000 0.745 261 E HN 0.847 nan 8.360 nan 0.000 0.458 262 A N 0.943 123.771 122.820 0.012 0.000 1.877 262 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 262 A C 2.024 179.614 177.584 0.009 0.000 1.186 262 A CA 1.780 53.824 52.037 0.011 0.000 0.620 262 A CB -0.623 18.384 19.000 0.012 0.000 0.822 262 A HN 0.357 nan 8.150 nan 0.000 0.443 263 E N 0.273 120.479 120.200 0.009 0.000 2.058 263 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 263 E C 1.999 178.603 176.600 0.007 0.000 0.997 263 E CA 1.835 58.240 56.400 0.008 0.000 0.801 263 E CB -0.439 29.266 29.700 0.008 0.000 0.746 263 E HN 0.482 nan 8.360 nan 0.000 0.450 264 A N -0.119 122.705 122.820 0.006 0.000 1.940 264 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 264 A C 2.455 180.042 177.584 0.005 0.000 1.176 264 A CA 1.917 53.957 52.037 0.005 0.000 0.631 264 A CB -0.929 18.073 19.000 0.003 0.000 0.814 264 A HN 0.325 nan 8.150 nan 0.000 0.446 265 S N -0.916 114.788 115.700 0.006 0.000 2.368 265 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 265 S C 2.137 176.741 174.600 0.007 0.000 1.029 265 S CA 1.114 59.318 58.200 0.007 0.000 0.988 265 S CB -0.294 62.911 63.200 0.007 0.000 0.838 265 S HN 0.627 nan 8.310 nan 0.000 0.462 266 R N 0.418 120.922 120.500 0.007 0.000 2.127 266 R HA -0.014 4.325 4.340 -0.000 0.000 0.238 266 R C 1.907 178.211 176.300 0.007 0.000 1.134 266 R CA 1.234 57.339 56.100 0.007 0.000 0.975 266 R CB -0.204 30.101 30.300 0.007 0.000 0.865 266 R HN 0.301 nan 8.270 nan 0.000 0.447 267 R N -0.475 120.029 120.500 0.007 0.000 2.317 267 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 267 R C 0.764 177.068 176.300 0.007 0.000 0.914 267 R CA 0.446 56.550 56.100 0.007 0.000 1.060 267 R CB 0.715 31.019 30.300 0.007 0.000 1.015 267 R HN 0.333 nan 8.270 nan 0.000 0.498 268 G N 1.673 110.476 108.800 0.006 0.000 2.198 268 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 268 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 268 G C 0.101 175.005 174.900 0.006 0.000 1.025 268 G CA 0.044 45.148 45.100 0.006 0.000 0.769 268 G HN 0.269 nan 8.290 nan 0.000 0.507 269 I N -0.076 120.497 120.570 0.005 0.000 2.440 269 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 269 I C 0.571 176.688 176.117 0.000 0.000 0.995 269 I CA -0.631 60.672 61.300 0.004 0.000 1.306 269 I CB 1.536 39.539 38.000 0.004 0.000 1.407 269 I HN -0.016 nan 8.210 nan 0.000 0.501 270 Q N 7.185 126.983 119.800 -0.002 0.000 2.421 270 Q HA 0.358 4.698 4.340 -0.000 0.000 0.242 270 Q C -2.368 173.620 176.000 -0.021 0.000 1.024 270 Q CA -1.700 54.098 55.803 -0.009 0.000 0.891 270 Q CB 1.277 30.010 28.738 -0.008 0.000 1.222 270 Q HN 0.312 nan 8.270 nan 0.000 0.483 271 P HA 0.069 nan 4.420 nan 0.000 0.274 271 P C 0.654 177.917 177.300 -0.062 0.000 1.231 271 P CA -0.513 62.566 63.100 -0.035 0.000 0.790 271 P CB 0.867 32.555 31.700 -0.019 0.000 0.951 272 L N 0.238 121.401 121.223 -0.099 0.000 2.376 272 L HA 0.236 4.576 4.340 -0.000 0.000 0.219 272 L C 1.276 178.093 176.870 -0.089 0.000 1.133 272 L CA 1.267 56.015 54.840 -0.153 0.000 0.816 272 L CB -1.841 40.051 42.059 -0.277 0.000 0.933 272 L HN 0.690 nan 8.230 nan 0.000 0.449 273 G N -0.583 108.190 108.800 -0.045 0.000 2.328 273 G HA2 0.251 4.211 3.960 -0.000 0.000 0.299 273 G HA3 0.251 4.211 3.960 -0.000 0.000 0.299 273 G C -1.330 173.579 174.900 0.015 0.000 1.435 273 G CA -0.921 44.177 45.100 -0.003 0.000 0.865 273 G HN 0.004 nan 8.290 nan 0.000 0.601 274 R N -0.146 120.382 120.500 0.046 0.000 2.474 274 R HA 0.678 5.018 4.340 -0.000 0.000 0.295 274 R C -0.319 176.016 176.300 0.059 0.000 0.980 274 R CA -0.877 55.252 56.100 0.049 0.000 0.934 274 R CB 0.887 31.224 30.300 0.062 0.000 1.101 274 R HN 0.399 nan 8.270 nan 0.000 0.469 275 I N 5.800 126.396 120.570 0.043 0.000 2.294 275 I HA 0.023 4.193 4.170 -0.000 0.000 0.295 275 I C 1.332 177.468 176.117 0.031 0.000 1.098 275 I CA -0.213 61.114 61.300 0.044 0.000 1.277 275 I CB 1.528 39.553 38.000 0.042 0.000 1.434 275 I HN 0.579 nan 8.210 nan 0.000 0.498 276 V N 5.118 125.023 119.914 -0.014 0.000 2.591 276 V HA 0.004 4.123 4.120 -0.000 0.000 0.249 276 V C 0.888 176.903 176.094 -0.132 0.000 1.053 276 V CA 1.815 64.058 62.300 -0.094 0.000 1.068 276 V CB 0.155 31.883 31.823 -0.157 0.000 0.689 276 V HN 0.876 nan 8.190 nan 0.000 0.462 277 S N -1.022 114.615 115.700 -0.106 0.000 2.655 277 S HA 0.567 5.037 4.470 -0.000 0.000 0.266 277 S C -1.383 173.275 174.600 0.098 0.000 1.149 277 S CA -0.248 57.916 58.200 -0.060 0.000 0.818 277 S CB 1.282 64.346 63.200 -0.226 0.000 1.130 277 S HN 1.258 nan 8.310 nan 0.000 0.476 278 W N 0.091 121.346 121.300 -0.074 0.000 3.059 278 W HA 0.809 5.469 4.660 -0.000 0.000 0.329 278 W C -1.749 174.755 176.519 -0.024 0.000 1.246 278 W CA -0.711 56.612 57.345 -0.037 0.000 1.190 278 W CB 0.812 30.262 29.460 -0.016 0.000 1.423 278 W HN 1.604 nan 8.180 nan 0.000 0.571 279 A N 1.056 123.698 122.820 -0.298 0.000 2.586 279 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 279 A C -1.656 175.859 177.584 -0.115 0.000 1.062 279 A CA -0.371 51.309 52.037 -0.595 0.000 0.666 279 A CB 1.525 20.298 19.000 -0.378 0.000 1.281 279 A HN 0.908 nan 8.150 nan 0.000 0.421 280 T N 0.275 114.746 114.554 -0.139 0.000 3.071 280 T HA 0.604 4.954 4.350 -0.000 0.000 0.311 280 T C -1.686 173.022 174.700 0.014 0.000 1.042 280 T CA -0.200 61.943 62.100 0.072 0.000 1.028 280 T CB 0.927 69.949 68.868 0.258 0.000 1.068 280 T HN 1.311 nan 8.240 nan 0.000 0.451 281 V N 3.224 123.156 119.914 0.030 0.000 3.007 281 V HA 0.890 5.009 4.120 -0.000 0.000 0.311 281 V C 0.807 176.923 176.094 0.037 0.000 1.120 281 V CA -0.763 61.546 62.300 0.015 0.000 0.980 281 V CB 2.257 34.078 31.823 -0.004 0.000 1.033 281 V HN 1.030 nan 8.190 nan 0.000 0.429 282 G N 0.787 109.605 108.800 0.030 0.000 2.462 282 G HA2 0.789 4.749 3.960 -0.000 0.000 0.319 282 G HA3 0.789 4.749 3.960 -0.000 0.000 0.319 282 G C -0.649 174.268 174.900 0.030 0.000 1.171 282 G CA -0.119 45.004 45.100 0.038 0.000 0.920 282 G HN 1.315 nan 8.290 nan 0.000 0.499 283 V N -2.286 117.650 119.914 0.038 0.000 3.181 283 V HA 0.605 4.724 4.120 -0.000 0.000 0.307 283 V C -0.846 175.271 176.094 0.038 0.000 1.310 283 V CA -1.208 61.114 62.300 0.035 0.000 1.067 283 V CB 1.633 33.481 31.823 0.043 0.000 1.081 283 V HN 0.608 nan 8.190 nan 0.000 0.453 284 D N 1.658 122.079 120.400 0.035 0.000 2.487 284 D HA 0.236 4.876 4.640 -0.000 0.000 0.243 284 D C -1.642 174.696 176.300 0.063 0.000 1.154 284 D CA -1.105 52.919 54.000 0.039 0.000 0.876 284 D CB 1.863 42.679 40.800 0.025 0.000 1.161 284 D HN 0.407 nan 8.370 nan 0.000 0.478 285 P HA -0.170 nan 4.420 nan 0.000 0.216 285 P C 1.127 178.492 177.300 0.108 0.000 1.153 285 P CA 1.499 64.710 63.100 0.184 0.000 0.858 285 P CB 0.228 32.153 31.700 0.374 0.000 0.789 286 K N -0.430 119.960 120.400 -0.017 0.000 2.074 286 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 286 K C 1.068 177.651 176.600 -0.028 0.000 1.048 286 K CA 1.702 57.923 56.287 -0.110 0.000 0.926 286 K CB -0.535 31.816 32.500 -0.249 0.000 0.713 286 K HN 0.173 nan 8.250 nan 0.000 0.444 287 V N -0.312 119.600 119.914 -0.003 0.000 2.737 287 V HA 0.141 4.261 4.120 -0.000 0.000 0.320 287 V C 1.010 177.122 176.094 0.030 0.000 1.174 287 V CA -0.494 61.811 62.300 0.009 0.000 1.355 287 V CB -0.041 31.805 31.823 0.039 0.000 1.558 287 V HN 0.188 nan 8.190 nan 0.000 0.618 288 M N 0.704 120.327 119.600 0.038 0.000 2.260 288 M HA 0.123 4.603 4.480 -0.000 0.000 0.261 288 M C 1.779 178.108 176.300 0.049 0.000 1.066 288 M CA 2.509 57.844 55.300 0.059 0.000 1.082 288 M CB -1.268 31.382 32.600 0.083 0.000 1.388 288 M HN 0.327 nan 8.290 nan 0.000 0.419 289 G N 0.250 109.064 108.800 0.023 0.000 2.479 289 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.220 289 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.220 289 G C 1.612 176.503 174.900 -0.015 0.000 1.115 289 G CA 1.316 46.422 45.100 0.009 0.000 0.757 289 G HN 0.713 nan 8.290 nan 0.000 0.560 290 T N -1.749 112.806 114.554 0.001 0.000 3.085 290 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 290 T C 2.364 177.075 174.700 0.018 0.000 1.127 290 T CA 1.089 63.191 62.100 0.003 0.000 1.103 290 T CB -0.131 68.782 68.868 0.076 0.000 0.921 290 T HN 0.235 nan 8.240 nan 0.000 0.510 291 G N 3.202 112.023 108.800 0.035 0.000 2.759 291 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.224 291 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.224 291 G C -0.429 174.497 174.900 0.044 0.000 1.173 291 G CA 1.282 46.411 45.100 0.048 0.000 0.770 291 G HN 0.491 nan 8.290 nan 0.000 0.626 292 P HA -0.064 nan 4.420 nan 0.000 0.220 292 P C 1.865 179.176 177.300 0.018 0.000 1.144 292 P CA 0.826 63.963 63.100 0.061 0.000 0.800 292 P CB -0.124 31.630 31.700 0.090 0.000 0.772 293 I N 0.869 121.426 120.570 -0.021 0.000 2.072 293 I HA -0.166 4.004 4.170 -0.000 0.000 0.235 293 I C -0.299 175.797 176.117 -0.035 0.000 1.058 293 I CA 2.052 63.316 61.300 -0.059 0.000 1.320 293 I CB -2.250 35.725 38.000 -0.041 0.000 1.047 293 I HN 0.026 nan 8.210 nan 0.000 0.397 294 P HA -0.203 nan 4.420 nan 0.000 0.215 294 P C 1.467 178.760 177.300 -0.011 0.000 1.157 294 P CA 2.300 65.394 63.100 -0.009 0.000 0.868 294 P CB -0.119 31.582 31.700 0.001 0.000 0.788 295 A N 0.058 122.882 122.820 0.007 0.000 1.865 295 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 295 A C 2.538 180.133 177.584 0.019 0.000 1.191 295 A CA 2.470 54.515 52.037 0.013 0.000 0.623 295 A CB -1.670 17.361 19.000 0.051 0.000 0.826 295 A HN 0.172 nan 8.150 nan 0.000 0.444 296 S N -0.474 115.255 115.700 0.049 0.000 2.359 296 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 296 S C 2.092 176.719 174.600 0.044 0.000 1.035 296 S CA 1.554 59.807 58.200 0.089 0.000 1.018 296 S CB -0.374 62.892 63.200 0.111 0.000 0.876 296 S HN 0.598 nan 8.310 nan 0.000 0.448 297 R N 1.127 121.626 120.500 -0.002 0.000 2.080 297 R HA -0.081 4.259 4.340 -0.000 0.000 0.236 297 R C 2.454 178.740 176.300 -0.024 0.000 1.137 297 R CA 1.170 57.262 56.100 -0.014 0.000 0.943 297 R CB -0.347 29.934 30.300 -0.032 0.000 0.846 297 R HN 0.160 nan 8.270 nan 0.000 0.431 298 K N 0.925 121.298 120.400 -0.045 0.000 2.020 298 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 298 K C 2.045 178.577 176.600 -0.113 0.000 1.050 298 K CA 1.859 58.096 56.287 -0.084 0.000 0.929 298 K CB -0.465 31.969 32.500 -0.110 0.000 0.714 298 K HN 0.196 nan 8.250 nan 0.000 0.443 299 A N 1.277 124.037 122.820 -0.100 0.000 1.917 299 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 299 A C 2.449 179.950 177.584 -0.137 0.000 1.182 299 A CA 1.744 53.707 52.037 -0.122 0.000 0.633 299 A CB -0.682 18.294 19.000 -0.039 0.000 0.819 299 A HN 0.322 nan 8.150 nan 0.000 0.448 300 L N -0.971 120.221 121.223 -0.052 0.000 2.046 300 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 300 L C 2.645 179.485 176.870 -0.051 0.000 1.077 300 L CA 1.836 56.668 54.840 -0.013 0.000 0.747 300 L CB -0.578 41.546 42.059 0.109 0.000 0.896 300 L HN 0.630 nan 8.230 nan 0.000 0.432 301 E N 0.690 120.861 120.200 -0.049 0.000 2.051 301 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 301 E C 2.341 178.885 176.600 -0.093 0.000 0.991 301 E CA 1.268 57.638 56.400 -0.051 0.000 0.799 301 E CB 0.061 29.730 29.700 -0.051 0.000 0.748 301 E HN 0.366 nan 8.360 nan 0.000 0.449 302 R N -0.279 120.136 120.500 -0.142 0.000 2.148 302 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 302 R C 2.156 178.333 176.300 -0.205 0.000 1.103 302 R CA 0.917 56.917 56.100 -0.167 0.000 0.983 302 R CB -0.070 30.104 30.300 -0.210 0.000 0.874 302 R HN 0.167 nan 8.270 nan 0.000 0.451 303 A N 0.024 122.656 122.820 -0.313 0.000 2.178 303 A HA 0.213 4.532 4.320 -0.000 0.000 0.211 303 A C 1.439 178.796 177.584 -0.378 0.000 1.157 303 A CA 0.738 52.457 52.037 -0.529 0.000 0.780 303 A CB 0.031 18.363 19.000 -1.113 0.000 0.828 303 A HN 0.405 nan 8.150 nan 0.000 0.476 304 G N -2.523 106.189 108.800 -0.146 0.000 2.147 304 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.244 304 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.244 304 G C -0.271 174.780 174.900 0.251 0.000 1.005 304 G CA 0.289 45.416 45.100 0.045 0.000 0.713 304 G HN 0.365 nan 8.290 nan 0.000 0.515 305 W N 0.137 121.450 121.300 0.023 0.000 2.578 305 W HA 0.760 5.420 4.660 -0.001 0.000 0.353 305 W C 0.578 177.117 176.519 0.035 0.000 1.088 305 W CA -1.665 55.699 57.345 0.031 0.000 1.235 305 W CB 0.882 30.367 29.460 0.042 0.000 1.362 305 W HN -0.033 nan 8.180 nan 0.000 0.592 306 K N 0.858 121.425 120.400 0.278 0.000 2.139 306 K HA 0.365 4.685 4.320 -0.000 0.000 0.243 306 K C 1.108 177.822 176.600 0.189 0.000 0.983 306 K CA -0.873 55.517 56.287 0.172 0.000 0.890 306 K CB 1.827 34.391 32.500 0.107 0.000 1.090 306 K HN 0.208 nan 8.250 nan 0.000 0.445 307 I N 1.154 121.818 120.570 0.157 0.000 2.208 307 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 307 I C 2.157 178.387 176.117 0.188 0.000 1.097 307 I CA 1.842 63.261 61.300 0.198 0.000 1.363 307 I CB -0.311 37.771 38.000 0.136 0.000 1.051 307 I HN 0.939 nan 8.210 nan 0.000 0.413 308 G N -0.300 108.572 108.800 0.121 0.000 2.498 308 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.219 308 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.219 308 G C 1.243 176.165 174.900 0.037 0.000 1.119 308 G CA 0.761 45.910 45.100 0.082 0.000 0.766 308 G HN 0.311 nan 8.290 nan 0.000 0.552 309 D N 0.299 120.711 120.400 0.021 0.000 2.224 309 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 309 D C 1.367 177.575 176.300 -0.155 0.000 0.965 309 D CA 0.118 54.056 54.000 -0.103 0.000 0.852 309 D CB -0.048 40.641 40.800 -0.185 0.000 0.947 309 D HN 0.244 nan 8.370 nan 0.000 0.494 310 L N 1.955 123.163 121.223 -0.025 0.000 2.513 310 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 310 L C 1.242 178.081 176.870 -0.053 0.000 1.187 310 L CA 0.048 54.877 54.840 -0.017 0.000 0.895 310 L CB 0.652 42.789 42.059 0.130 0.000 1.147 310 L HN -0.127 nan 8.230 nan 0.000 0.483 311 D N 2.734 123.080 120.400 -0.090 0.000 2.338 311 D HA 0.154 4.794 4.640 -0.000 0.000 0.208 311 D C 0.053 176.308 176.300 -0.076 0.000 0.997 311 D CA 0.728 54.679 54.000 -0.081 0.000 0.880 311 D CB 0.879 41.624 40.800 -0.092 0.000 0.980 311 D HN 0.200 nan 8.370 nan 0.000 0.509 312 L N 0.495 121.671 121.223 -0.078 0.000 2.472 312 L HA 0.393 4.732 4.340 -0.000 0.000 0.260 312 L C -1.606 175.183 176.870 -0.136 0.000 0.963 312 L CA -0.665 54.117 54.840 -0.097 0.000 0.829 312 L CB 2.763 44.784 42.059 -0.063 0.000 1.348 312 L HN -0.348 nan 8.230 nan 0.000 0.408 313 V N 2.762 122.539 119.914 -0.229 0.000 2.841 313 V HA 0.594 4.713 4.120 -0.000 0.000 0.310 313 V C -1.156 174.788 176.094 -0.251 0.000 1.090 313 V CA -0.659 61.429 62.300 -0.354 0.000 0.930 313 V CB 2.230 33.525 31.823 -0.879 0.000 1.014 313 V HN 0.648 nan 8.190 nan 0.000 0.425 314 E N 3.078 123.185 120.200 -0.155 0.000 2.255 314 E HA 0.597 4.947 4.350 -0.000 0.000 0.245 314 E C -0.607 175.983 176.600 -0.017 0.000 0.909 314 E CA -0.270 56.097 56.400 -0.056 0.000 0.747 314 E CB 1.941 31.650 29.700 0.015 0.000 1.215 314 E HN 0.760 nan 8.360 nan 0.000 0.424 315 A N 3.849 126.671 122.820 0.003 0.000 2.267 315 A HA 0.309 4.628 4.320 -0.000 0.000 0.315 315 A C 0.186 177.830 177.584 0.100 0.000 1.297 315 A CA -0.771 51.330 52.037 0.108 0.000 0.865 315 A CB 0.200 19.341 19.000 0.236 0.000 1.165 315 A HN 0.412 nan 8.150 nan 0.000 0.513 316 N N 1.996 120.744 118.700 0.079 0.000 2.301 316 N HA -0.068 4.671 4.740 -0.000 0.000 0.267 316 N C 0.042 175.549 175.510 -0.005 0.000 1.304 316 N CA 0.815 53.887 53.050 0.035 0.000 0.851 316 N CB 0.311 38.814 38.487 0.027 0.000 1.070 316 N HN 0.644 nan 8.380 nan 0.000 0.483 317 E N 2.808 122.996 120.200 -0.020 0.000 2.110 317 E HA 0.115 4.464 4.350 -0.000 0.000 0.300 317 E C 0.619 177.095 176.600 -0.206 0.000 1.278 317 E CA -0.409 55.974 56.400 -0.028 0.000 1.365 317 E CB 0.025 29.785 29.700 0.100 0.000 1.283 317 E HN 0.687 nan 8.360 nan 0.000 0.490 318 A N 2.436 125.094 122.820 -0.271 0.000 1.858 318 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 318 A C 0.396 177.578 177.584 -0.670 0.000 1.190 318 A CA 1.200 52.948 52.037 -0.482 0.000 0.617 318 A CB 0.123 19.031 19.000 -0.153 0.000 0.827 318 A HN 0.378 nan 8.150 nan 0.000 0.443 319 F N -4.313 115.574 119.950 -0.106 0.000 2.601 319 F HA 0.593 5.119 4.527 -0.001 0.000 0.309 319 F C 1.047 176.752 175.800 -0.159 0.000 1.089 319 F CA -0.439 57.512 58.000 -0.081 0.000 0.940 319 F CB 1.658 40.610 39.000 -0.080 0.000 1.273 319 F HN 0.089 nan 8.300 nan 0.000 0.450 320 A N 1.521 124.355 122.820 0.024 0.000 1.902 320 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 320 A C 2.206 179.615 177.584 -0.293 0.000 1.181 320 A CA 2.104 53.999 52.037 -0.236 0.000 0.623 320 A CB -1.103 17.872 19.000 -0.041 0.000 0.818 320 A HN 0.915 nan 8.150 nan 0.000 0.443 321 A N 0.284 123.046 122.820 -0.097 0.000 1.883 321 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 321 A C 2.154 179.614 177.584 -0.207 0.000 1.186 321 A CA 2.336 54.297 52.037 -0.126 0.000 0.624 321 A CB -0.657 18.297 19.000 -0.077 0.000 0.822 321 A HN 0.728 nan 8.150 nan 0.000 0.444 322 Q N -0.071 119.643 119.800 -0.144 0.000 2.123 322 Q HA 0.196 4.535 4.340 -0.000 0.000 0.199 322 Q C 1.865 177.713 176.000 -0.253 0.000 0.966 322 Q CA 2.029 57.725 55.803 -0.179 0.000 0.845 322 Q CB -1.047 27.658 28.738 -0.055 0.000 0.907 322 Q HN 0.473 nan 8.270 nan 0.000 0.439 323 A N 0.766 123.406 122.820 -0.301 0.000 1.858 323 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 323 A C 2.402 179.762 177.584 -0.373 0.000 1.190 323 A CA 1.530 53.359 52.037 -0.346 0.000 0.617 323 A CB -1.252 17.368 19.000 -0.632 0.000 0.827 323 A HN 0.630 nan 8.150 nan 0.000 0.443 324 C N -0.793 118.199 119.300 -0.513 0.000 2.413 324 C HA 0.033 4.492 4.460 -0.000 0.000 0.276 324 C C 3.289 178.060 174.990 -0.364 0.000 1.248 324 C CA 0.716 59.547 59.018 -0.312 0.000 1.742 324 C CB -1.541 26.062 27.740 -0.229 0.000 2.017 324 C HN 0.698 nan 8.230 nan 0.000 0.481 325 A N 0.476 122.950 122.820 -0.576 0.000 1.902 325 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 325 A C 2.308 179.331 177.584 -0.935 0.000 1.181 325 A CA 2.128 53.456 52.037 -1.182 0.000 0.623 325 A CB -0.748 17.320 19.000 -1.553 0.000 0.818 325 A HN 0.370 nan 8.150 nan 0.000 0.443 326 V N 1.204 120.820 119.914 -0.497 0.000 2.233 326 V HA -0.306 3.813 4.120 -0.000 0.000 0.247 326 V C 2.337 178.273 176.094 -0.263 0.000 1.050 326 V CA 2.279 64.406 62.300 -0.289 0.000 1.010 326 V CB -0.992 30.788 31.823 -0.071 0.000 0.637 326 V HN 0.584 nan 8.190 nan 0.000 0.444 327 N N 0.013 118.662 118.700 -0.085 0.000 2.120 327 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 327 N C 1.822 177.275 175.510 -0.096 0.000 1.024 327 N CA 1.421 54.495 53.050 0.039 0.000 0.852 327 N CB -0.356 38.302 38.487 0.285 0.000 1.003 327 N HN 0.480 nan 8.380 nan 0.000 0.424 328 K N 0.770 121.088 120.400 -0.137 0.000 2.009 328 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 328 K C 1.638 178.228 176.600 -0.016 0.000 1.049 328 K CA 1.777 58.033 56.287 -0.051 0.000 0.929 328 K CB -0.178 32.297 32.500 -0.041 0.000 0.714 328 K HN 0.077 nan 8.250 nan 0.000 0.440 329 D N -0.205 120.135 120.400 -0.099 0.000 2.078 329 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 329 D C 1.857 178.089 176.300 -0.114 0.000 0.990 329 D CA 1.187 55.217 54.000 0.049 0.000 0.827 329 D CB 0.072 40.937 40.800 0.107 0.000 0.975 329 D HN 0.100 nan 8.370 nan 0.000 0.451 330 L N -0.752 120.272 121.223 -0.331 0.000 2.083 330 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 330 L C 2.038 178.687 176.870 -0.367 0.000 1.083 330 L CA 1.078 55.612 54.840 -0.510 0.000 0.752 330 L CB -0.581 40.781 42.059 -1.161 0.000 0.899 330 L HN 0.433 nan 8.230 nan 0.000 0.433 331 G N -1.011 107.621 108.800 -0.281 0.000 2.162 331 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.260 331 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.260 331 G C -0.028 174.907 174.900 0.059 0.000 0.976 331 G CA 0.188 45.246 45.100 -0.070 0.000 0.655 331 G HN 0.373 nan 8.290 nan 0.000 0.533 332 W N 0.891 122.214 121.300 0.039 0.000 2.148 332 W HA 0.548 5.208 4.660 -0.001 0.000 0.347 332 W C 0.140 176.679 176.519 0.034 0.000 1.288 332 W CA -2.017 55.350 57.345 0.037 0.000 1.252 332 W CB 0.094 29.579 29.460 0.042 0.000 1.156 332 W HN 0.133 nan 8.180 nan 0.000 0.580 333 D N 4.140 124.714 120.400 0.291 0.000 2.412 333 D HA 0.003 4.643 4.640 -0.000 0.000 0.257 333 D C -0.817 175.558 176.300 0.125 0.000 1.217 333 D CA -1.805 52.291 54.000 0.160 0.000 0.897 333 D CB 1.058 41.910 40.800 0.087 0.000 1.132 333 D HN 0.141 nan 8.370 nan 0.000 0.493 334 P HA -0.218 nan 4.420 nan 0.000 0.216 334 P C 1.178 178.485 177.300 0.012 0.000 1.150 334 P CA 1.208 64.367 63.100 0.098 0.000 0.843 334 P CB -0.067 31.700 31.700 0.112 0.000 0.787 335 S N 0.561 116.262 115.700 0.002 0.000 2.440 335 S HA -0.144 4.325 4.470 -0.000 0.000 0.238 335 S C 1.886 176.454 174.600 -0.054 0.000 1.010 335 S CA 1.248 59.432 58.200 -0.027 0.000 0.972 335 S CB -1.549 61.640 63.200 -0.018 0.000 0.774 335 S HN 0.427 nan 8.310 nan 0.000 0.501 336 I N -1.142 119.384 120.570 -0.073 0.000 3.904 336 I HA 0.443 4.612 4.170 -0.000 0.000 0.333 336 I C -0.724 175.283 176.117 -0.184 0.000 1.361 336 I CA -0.563 60.671 61.300 -0.110 0.000 1.116 336 I CB 0.427 38.367 38.000 -0.099 0.000 1.028 336 I HN -0.036 nan 8.210 nan 0.000 0.398 337 V N 2.578 122.378 119.914 -0.190 0.000 2.334 337 V HA 0.385 4.505 4.120 -0.000 0.000 0.281 337 V C -0.201 175.823 176.094 -0.117 0.000 1.016 337 V CA -0.612 61.545 62.300 -0.239 0.000 0.832 337 V CB 0.556 32.214 31.823 -0.275 0.000 0.999 337 V HN 0.530 nan 8.190 nan 0.000 0.439 338 N N 2.644 121.291 118.700 -0.087 0.000 2.740 338 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 338 N C 0.925 176.411 175.510 -0.040 0.000 1.062 338 N CA 0.873 53.905 53.050 -0.029 0.000 0.704 338 N CB -1.229 37.259 38.487 0.003 0.000 0.968 338 N HN 0.459 nan 8.380 nan 0.000 0.547 339 V N -0.227 119.655 119.914 -0.053 0.000 2.380 339 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 339 V C 1.517 177.580 176.094 -0.052 0.000 1.063 339 V CA 2.031 64.294 62.300 -0.061 0.000 1.055 339 V CB -0.137 31.646 31.823 -0.066 0.000 0.657 339 V HN 0.526 nan 8.190 nan 0.000 0.455 340 N N 0.244 118.932 118.700 -0.019 0.000 2.295 340 N HA 0.347 5.087 4.740 -0.000 0.000 0.221 340 N C 0.552 176.156 175.510 0.157 0.000 1.129 340 N CA 0.947 53.998 53.050 0.001 0.000 0.836 340 N CB 0.687 39.095 38.487 -0.133 0.000 1.040 340 N HN 0.571 nan 8.380 nan 0.000 0.494 341 G N -1.313 107.528 108.800 0.068 0.000 2.663 341 G HA2 0.181 4.140 3.960 -0.000 0.000 0.686 341 G HA3 0.181 4.140 3.960 -0.000 0.000 0.686 341 G C -0.294 174.652 174.900 0.077 0.000 1.288 341 G CA -0.618 44.519 45.100 0.062 0.000 0.836 341 G HN 0.466 nan 8.290 nan 0.000 0.584 342 G N -1.779 107.055 108.800 0.057 0.000 3.176 342 G HA2 0.835 4.795 3.960 -0.000 0.000 0.272 342 G HA3 0.835 4.795 3.960 -0.000 0.000 0.272 342 G C 1.199 176.143 174.900 0.072 0.000 1.349 342 G CA 1.022 46.168 45.100 0.077 0.000 0.953 342 G HN 2.058 nan 8.290 nan 0.000 0.559 343 A N -0.733 122.123 122.820 0.061 0.000 2.032 343 A HA -0.032 4.287 4.320 -0.000 0.000 0.221 343 A C 2.269 179.907 177.584 0.090 0.000 1.165 343 A CA 1.639 53.705 52.037 0.048 0.000 0.645 343 A CB -0.630 18.333 19.000 -0.060 0.000 0.807 343 A HN 0.527 nan 8.150 nan 0.000 0.453 344 I N -0.670 119.956 120.570 0.093 0.000 2.179 344 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 344 I C 2.910 179.123 176.117 0.160 0.000 1.088 344 I CA 1.258 62.634 61.300 0.127 0.000 1.357 344 I CB -0.377 37.701 38.000 0.130 0.000 1.051 344 I HN 0.376 nan 8.210 nan 0.000 0.409 345 A N 0.914 123.789 122.820 0.092 0.000 1.861 345 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 345 A C 2.259 179.917 177.584 0.124 0.000 1.199 345 A CA 0.886 52.938 52.037 0.025 0.000 0.613 345 A CB -0.697 18.302 19.000 -0.001 0.000 0.846 345 A HN 0.284 nan 8.150 nan 0.000 0.446 346 I N -0.790 119.845 120.570 0.108 0.000 2.226 346 I HA 0.084 4.254 4.170 -0.000 0.000 0.245 346 I C 1.368 177.596 176.117 0.184 0.000 1.100 346 I CA 1.215 62.559 61.300 0.073 0.000 1.374 346 I CB -0.436 37.529 38.000 -0.058 0.000 1.057 346 I HN 0.560 nan 8.210 nan 0.000 0.413 347 G N -0.660 108.253 108.800 0.188 0.000 2.357 347 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.643 347 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.643 347 G C -1.201 173.722 174.900 0.038 0.000 1.358 347 G CA -0.762 44.319 45.100 -0.031 0.000 0.986 347 G HN 0.265 nan 8.290 nan 0.000 0.620 348 H N 1.027 119.989 119.070 -0.179 0.000 2.429 348 H HA 0.510 5.065 4.556 -0.001 0.000 0.231 348 H C -2.364 172.895 175.328 -0.115 0.000 1.416 348 H CA -1.665 54.309 56.048 -0.123 0.000 1.443 348 H CB 1.310 30.989 29.762 -0.138 0.000 1.591 348 H HN 0.397 nan 8.280 nan 0.000 0.507 349 P HA 0.054 nan 4.420 nan 0.000 0.263 349 P C 1.294 178.410 177.300 -0.306 0.000 1.601 349 P CA 0.053 63.022 63.100 -0.217 0.000 1.161 349 P CB 0.158 31.794 31.700 -0.107 0.000 1.730 350 I N 2.586 122.884 120.570 -0.454 0.000 2.576 350 I HA -0.377 3.792 4.170 -0.000 0.000 0.221 350 I C 2.504 178.482 176.117 -0.231 0.000 0.924 350 I CA 2.414 63.443 61.300 -0.451 0.000 1.228 350 I CB -1.458 36.373 38.000 -0.283 0.000 0.939 350 I HN 0.313 nan 8.210 nan 0.000 0.375 351 G N -0.788 107.923 108.800 -0.149 0.000 2.498 351 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.219 351 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.219 351 G C 1.558 176.408 174.900 -0.083 0.000 1.119 351 G CA 0.830 45.874 45.100 -0.093 0.000 0.766 351 G HN 0.608 nan 8.290 nan 0.000 0.552 352 A N -0.234 122.529 122.820 -0.094 0.000 2.014 352 A HA 0.347 4.667 4.320 -0.000 0.000 0.210 352 A C 2.404 179.965 177.584 -0.038 0.000 1.188 352 A CA 1.359 53.355 52.037 -0.069 0.000 0.731 352 A CB -0.425 18.531 19.000 -0.074 0.000 0.858 352 A HN 0.242 nan 8.150 nan 0.000 0.464 353 S N 0.093 115.767 115.700 -0.043 0.000 2.389 353 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 353 S C 1.994 176.633 174.600 0.065 0.000 1.052 353 S CA 2.001 60.225 58.200 0.040 0.000 1.053 353 S CB -0.551 62.720 63.200 0.119 0.000 0.886 353 S HN 0.757 nan 8.310 nan 0.000 0.456 354 G N -0.006 108.824 108.800 0.050 0.000 2.432 354 G HA2 0.007 3.966 3.960 -0.000 0.000 0.219 354 G HA3 0.007 3.966 3.960 -0.000 0.000 0.219 354 G C 1.452 176.376 174.900 0.041 0.000 1.135 354 G CA 0.929 46.062 45.100 0.055 0.000 0.767 354 G HN 0.653 nan 8.290 nan 0.000 0.550 355 A N -0.107 122.725 122.820 0.020 0.000 2.072 355 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 355 A C 2.316 179.926 177.584 0.043 0.000 1.156 355 A CA 1.108 53.157 52.037 0.020 0.000 0.701 355 A CB -0.223 18.773 19.000 -0.007 0.000 0.816 355 A HN 0.205 nan 8.150 nan 0.000 0.458 356 R N 1.015 121.540 120.500 0.042 0.000 2.062 356 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 356 R C 1.875 178.224 176.300 0.081 0.000 1.128 356 R CA 1.916 58.047 56.100 0.053 0.000 0.960 356 R CB -0.756 29.564 30.300 0.034 0.000 0.855 356 R HN 0.692 nan 8.270 nan 0.000 0.432 357 I N -1.059 119.560 120.570 0.081 0.000 2.756 357 I HA -0.118 4.051 4.170 -0.000 0.000 0.262 357 I C 2.124 178.296 176.117 0.092 0.000 1.225 357 I CA 0.987 62.340 61.300 0.090 0.000 1.472 357 I CB -0.250 37.799 38.000 0.082 0.000 1.094 357 I HN 0.032 nan 8.210 nan 0.000 0.454 358 L N 1.310 122.584 121.223 0.085 0.000 2.131 358 L HA -0.064 4.275 4.340 -0.000 0.000 0.206 358 L C 2.195 179.133 176.870 0.112 0.000 1.087 358 L CA 1.592 56.480 54.840 0.081 0.000 0.767 358 L CB -0.952 41.143 42.059 0.059 0.000 0.917 358 L HN 0.412 nan 8.230 nan 0.000 0.441 359 N N -0.325 118.467 118.700 0.155 0.000 2.043 359 N HA -0.183 4.556 4.740 -0.000 0.000 0.193 359 N C 1.544 177.256 175.510 0.337 0.000 1.037 359 N CA 2.391 55.609 53.050 0.280 0.000 0.851 359 N CB -0.059 38.575 38.487 0.245 0.000 1.027 359 N HN 0.381 nan 8.380 nan 0.000 0.422 360 T N 2.972 117.671 114.554 0.243 0.000 2.684 360 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 360 T C 2.033 176.840 174.700 0.178 0.000 1.036 360 T CA 0.579 62.827 62.100 0.246 0.000 1.148 360 T CB -0.405 68.611 68.868 0.247 0.000 0.863 360 T HN 0.191 nan 8.240 nan 0.000 0.436 361 L N 0.508 121.804 121.223 0.122 0.000 1.989 361 L HA -0.118 4.221 4.340 -0.000 0.000 0.211 361 L C 2.490 179.391 176.870 0.052 0.000 1.071 361 L CA 1.704 56.586 54.840 0.069 0.000 0.749 361 L CB -0.486 41.605 42.059 0.053 0.000 0.890 361 L HN 0.324 nan 8.230 nan 0.000 0.431 362 L N -1.171 120.078 121.223 0.044 0.000 1.989 362 L HA -0.289 4.051 4.340 -0.000 0.000 0.211 362 L C 2.493 179.274 176.870 -0.147 0.000 1.071 362 L CA 1.648 56.438 54.840 -0.084 0.000 0.749 362 L CB -0.629 41.334 42.059 -0.160 0.000 0.890 362 L HN 0.177 nan 8.230 nan 0.000 0.431 363 F N -0.227 119.737 119.950 0.024 0.000 2.407 363 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 363 F C 2.523 178.316 175.800 -0.011 0.000 1.097 363 F CA 0.925 58.932 58.000 0.012 0.000 1.422 363 F CB -0.162 38.852 39.000 0.025 0.000 1.067 363 F HN 0.095 nan 8.300 nan 0.000 0.539 364 E N 0.488 120.761 120.200 0.121 0.000 2.112 364 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 364 E C 2.095 178.698 176.600 0.006 0.000 0.979 364 E CA 1.233 57.656 56.400 0.039 0.000 0.814 364 E CB -0.251 29.457 29.700 0.013 0.000 0.762 364 E HN 0.328 nan 8.360 nan 0.000 0.460 365 M N 0.218 119.815 119.600 -0.004 0.000 2.159 365 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 365 M C 2.328 178.610 176.300 -0.030 0.000 1.063 365 M CA 1.791 57.077 55.300 -0.024 0.000 1.110 365 M CB -0.238 32.346 32.600 -0.027 0.000 1.374 365 M HN 0.020 nan 8.290 nan 0.000 0.411 366 K N 0.615 120.992 120.400 -0.038 0.000 2.031 366 K HA -0.168 4.151 4.320 -0.000 0.000 0.205 366 K C 2.154 178.750 176.600 -0.007 0.000 1.049 366 K CA 1.271 57.536 56.287 -0.035 0.000 0.939 366 K CB -0.183 32.279 32.500 -0.064 0.000 0.717 366 K HN 0.133 nan 8.250 nan 0.000 0.438 367 R N 0.993 121.502 120.500 0.015 0.000 2.103 367 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 367 R C 1.863 178.157 176.300 -0.010 0.000 1.142 367 R CA 2.130 58.236 56.100 0.011 0.000 0.960 367 R CB -0.073 30.235 30.300 0.014 0.000 0.858 367 R HN 0.358 nan 8.270 nan 0.000 0.439 368 R N -1.437 119.051 120.500 -0.019 0.000 2.362 368 R HA 0.249 4.589 4.340 -0.000 0.000 0.227 368 R C 0.786 177.069 176.300 -0.028 0.000 0.905 368 R CA 0.473 56.557 56.100 -0.026 0.000 1.067 368 R CB 0.404 30.684 30.300 -0.034 0.000 1.078 368 R HN 0.250 nan 8.270 nan 0.000 0.516 369 G N 0.914 109.699 108.800 -0.026 0.000 2.221 369 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 369 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 369 G C 0.257 175.135 174.900 -0.037 0.000 1.041 369 G CA 0.174 45.257 45.100 -0.029 0.000 0.807 369 G HN 0.680 nan 8.290 nan 0.000 0.502 370 A N -0.997 121.799 122.820 -0.040 0.000 2.388 370 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 370 A C 1.281 178.832 177.584 -0.055 0.000 1.095 370 A CA 0.695 52.701 52.037 -0.051 0.000 0.791 370 A CB 0.438 19.408 19.000 -0.051 0.000 1.029 370 A HN 0.474 nan 8.150 nan 0.000 0.489 371 R N 0.823 121.276 120.500 -0.078 0.000 2.087 371 R HA 0.115 4.454 4.340 -0.000 0.000 0.216 371 R C -0.059 176.180 176.300 -0.100 0.000 1.114 371 R CA 1.028 57.078 56.100 -0.085 0.000 1.002 371 R CB -0.061 30.172 30.300 -0.113 0.000 0.903 371 R HN 0.650 nan 8.270 nan 0.000 0.445 372 K N 0.717 121.005 120.400 -0.186 0.000 2.235 372 K HA 0.565 4.884 4.320 -0.000 0.000 0.266 372 K C -0.367 176.208 176.600 -0.043 0.000 0.980 372 K CA -0.449 55.687 56.287 -0.252 0.000 0.849 372 K CB 2.147 34.157 32.500 -0.817 0.000 1.098 372 K HN 0.195 nan 8.250 nan 0.000 0.445 373 G N 1.960 110.855 108.800 0.159 0.000 2.605 373 G HA2 0.746 4.705 3.960 -0.000 0.000 0.296 373 G HA3 0.746 4.705 3.960 -0.000 0.000 0.296 373 G C -1.785 173.257 174.900 0.238 0.000 1.304 373 G CA -0.716 44.470 45.100 0.144 0.000 0.941 373 G HN 0.519 nan 8.290 nan 0.000 0.475 374 L N 0.083 121.384 121.223 0.130 0.000 2.513 374 L HA 0.804 5.143 4.340 -0.000 0.000 0.261 374 L C -0.782 176.130 176.870 0.070 0.000 0.945 374 L CA -0.843 54.083 54.840 0.143 0.000 0.848 374 L CB 1.947 44.139 42.059 0.222 0.000 1.334 374 L HN 0.898 nan 8.230 nan 0.000 0.407 375 A N 2.665 125.543 122.820 0.096 0.000 2.342 375 A HA 0.835 5.154 4.320 -0.000 0.000 0.323 375 A C -0.673 176.987 177.584 0.126 0.000 1.125 375 A CA -0.389 51.700 52.037 0.086 0.000 0.785 375 A CB 1.894 20.943 19.000 0.081 0.000 1.221 375 A HN 0.667 nan 8.150 nan 0.000 0.463 376 T N 1.430 116.063 114.554 0.133 0.000 2.923 376 T HA 0.637 4.987 4.350 -0.000 0.000 0.311 376 T C -1.717 173.064 174.700 0.134 0.000 1.183 376 T CA -0.308 61.887 62.100 0.158 0.000 1.020 376 T CB 0.532 69.533 68.868 0.221 0.000 1.165 376 T HN 0.564 nan 8.240 nan 0.000 0.482 377 L N 3.048 124.345 121.223 0.123 0.000 2.393 377 L HA 0.701 5.041 4.340 -0.000 0.000 0.260 377 L C 0.285 177.216 176.870 0.100 0.000 1.002 377 L CA -0.815 54.089 54.840 0.107 0.000 0.818 377 L CB 1.598 43.725 42.059 0.113 0.000 1.369 377 L HN 0.934 nan 8.230 nan 0.000 0.412 378 C N 0.209 119.560 119.300 0.086 0.000 2.443 378 C HA 0.855 5.315 4.460 -0.000 0.000 0.369 378 C C 0.085 175.135 174.990 0.100 0.000 1.241 378 C CA -1.034 58.034 59.018 0.083 0.000 2.413 378 C CB -0.124 27.659 27.740 0.072 0.000 2.451 378 C HN 0.613 nan 8.230 nan 0.000 0.595 379 I N 1.171 121.801 120.570 0.100 0.000 2.569 379 I HA 0.500 4.669 4.170 -0.000 0.000 0.290 379 I C 0.839 177.018 176.117 0.103 0.000 1.088 379 I CA -0.301 61.061 61.300 0.104 0.000 1.047 379 I CB 1.502 39.561 38.000 0.099 0.000 1.237 379 I HN 1.017 nan 8.210 nan 0.000 0.421 380 G N 2.824 111.682 108.800 0.097 0.000 2.391 380 G HA2 0.373 4.332 3.960 -0.000 0.000 0.234 380 G HA3 0.373 4.332 3.960 -0.000 0.000 0.234 380 G C 0.951 175.916 174.900 0.108 0.000 1.284 380 G CA 0.703 45.856 45.100 0.088 0.000 0.873 380 G HN 1.279 nan 8.290 nan 0.000 0.549 381 G N 0.169 109.063 108.800 0.157 0.000 2.194 381 G HA2 0.281 4.240 3.960 -0.000 0.000 0.236 381 G HA3 0.281 4.240 3.960 -0.000 0.000 0.236 381 G C 1.099 176.146 174.900 0.244 0.000 0.987 381 G CA 0.776 46.045 45.100 0.282 0.000 0.635 381 G HN 2.783 nan 8.290 nan 0.000 0.520 382 G N -0.581 108.315 108.800 0.160 0.000 2.898 382 G HA2 0.186 4.145 3.960 -0.000 0.000 0.267 382 G HA3 0.186 4.145 3.960 -0.000 0.000 0.267 382 G C -0.279 174.678 174.900 0.095 0.000 1.061 382 G CA 0.760 45.929 45.100 0.115 0.000 1.230 382 G HN 1.274 nan 8.290 nan 0.000 0.569 383 M N -0.478 119.177 119.600 0.091 0.000 2.603 383 M HA 0.643 5.123 4.480 -0.000 0.000 0.275 383 M C 0.191 176.542 176.300 0.084 0.000 1.226 383 M CA -0.298 55.053 55.300 0.085 0.000 0.870 383 M CB 2.570 35.228 32.600 0.096 0.000 1.716 383 M HN 0.865 nan 8.290 nan 0.000 0.482 384 G N 0.497 109.346 108.800 0.082 0.000 2.563 384 G HA2 0.736 4.696 3.960 -0.000 0.000 0.302 384 G HA3 0.736 4.696 3.960 -0.000 0.000 0.302 384 G C -2.217 172.749 174.900 0.110 0.000 1.301 384 G CA -0.633 44.519 45.100 0.088 0.000 0.965 384 G HN 0.565 nan 8.290 nan 0.000 0.480 385 V N 0.118 120.109 119.914 0.128 0.000 2.760 385 V HA 0.905 5.025 4.120 -0.000 0.000 0.309 385 V C -0.596 175.598 176.094 0.167 0.000 1.077 385 V CA -0.077 62.326 62.300 0.172 0.000 0.910 385 V CB 1.523 33.461 31.823 0.192 0.000 1.008 385 V HN 1.696 nan 8.190 nan 0.000 0.424 386 A N 7.029 129.962 122.820 0.188 0.000 2.539 386 A HA 0.960 5.279 4.320 -0.000 0.000 0.296 386 A C -1.078 176.623 177.584 0.196 0.000 1.073 386 A CA -0.605 51.533 52.037 0.169 0.000 0.700 386 A CB 2.121 21.200 19.000 0.132 0.000 1.296 386 A HN 1.399 nan 8.150 nan 0.000 0.405 387 M N 1.356 121.055 119.600 0.165 0.000 2.433 387 M HA 0.573 5.053 4.480 -0.000 0.000 0.290 387 M C -1.959 174.401 176.300 0.100 0.000 1.173 387 M CA -0.299 55.096 55.300 0.159 0.000 0.905 387 M CB 1.753 34.453 32.600 0.165 0.000 1.692 387 M HN 0.701 nan 8.290 nan 0.000 0.462 388 C N 5.012 124.324 119.300 0.021 0.000 2.329 388 C HA 0.714 5.174 4.460 -0.000 0.000 0.329 388 C C -0.279 174.733 174.990 0.036 0.000 1.275 388 C CA -0.870 58.136 59.018 -0.021 0.000 1.726 388 C CB 0.340 27.806 27.740 -0.456 0.000 2.291 388 C HN 0.630 nan 8.230 nan 0.000 0.514 389 I N 2.680 123.370 120.570 0.200 0.000 2.530 389 I HA 0.512 4.682 4.170 -0.000 0.000 0.297 389 I C -0.147 176.174 176.117 0.340 0.000 1.011 389 I CA -0.176 61.243 61.300 0.197 0.000 1.107 389 I CB 1.850 39.919 38.000 0.116 0.000 1.285 389 I HN 0.781 nan 8.210 nan 0.000 0.436 390 E N 3.799 124.161 120.200 0.269 0.000 2.234 390 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 390 E C -0.592 176.072 176.600 0.108 0.000 0.877 390 E CA -0.526 56.021 56.400 0.245 0.000 0.758 390 E CB 1.709 31.626 29.700 0.362 0.000 1.170 390 E HN 0.667 nan 8.360 nan 0.000 0.415 391 S N 3.872 119.602 115.700 0.049 0.000 2.624 391 S HA 0.457 4.927 4.470 -0.000 0.000 0.263 391 S C 0.130 174.741 174.600 0.018 0.000 1.287 391 S CA -0.643 57.566 58.200 0.015 0.000 0.990 391 S CB 0.588 63.781 63.200 -0.012 0.000 0.950 391 S HN 0.555 nan 8.310 nan 0.000 0.561 392 L N 0.000 121.226 121.223 0.006 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.845 54.840 0.008 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502