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 1dlv_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.215 58.200 0.025 0.000 1.107 4 S CB 0.000 63.216 63.200 0.027 0.000 0.593 5 I N 4.684 125.268 120.570 0.024 0.000 2.336 5 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 5 I C 0.040 176.167 176.117 0.016 0.000 0.991 5 I CA -0.672 60.638 61.300 0.018 0.000 1.227 5 I CB 0.861 38.870 38.000 0.015 0.000 1.366 5 I HN 0.388 nan 8.210 nan 0.000 0.466 6 V N 4.272 124.192 119.914 0.010 0.000 2.960 6 V HA 0.619 4.739 4.120 -0.000 0.000 0.315 6 V C -0.159 175.933 176.094 -0.004 0.000 1.087 6 V CA -0.916 61.388 62.300 0.006 0.000 0.982 6 V CB 2.556 34.383 31.823 0.005 0.000 1.039 6 V HN 0.479 nan 8.190 nan 0.000 0.437 7 I N 3.062 123.625 120.570 -0.011 0.000 2.282 7 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 7 I C 1.576 177.676 176.117 -0.028 0.000 1.090 7 I CA -0.071 61.217 61.300 -0.021 0.000 1.231 7 I CB 1.214 39.197 38.000 -0.028 0.000 1.434 7 I HN 0.929 nan 8.210 nan 0.000 0.487 8 A N 4.817 127.627 122.820 -0.017 0.000 1.902 8 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 8 A C 1.097 178.669 177.584 -0.021 0.000 1.181 8 A CA 1.727 53.755 52.037 -0.015 0.000 0.623 8 A CB -0.141 18.857 19.000 -0.004 0.000 0.818 8 A HN 0.700 nan 8.150 nan 0.000 0.443 9 S N -4.016 111.677 115.700 -0.012 0.000 2.643 9 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 9 S C -0.698 173.925 174.600 0.038 0.000 1.166 9 S CA -0.119 58.085 58.200 0.007 0.000 0.815 9 S CB 1.108 64.335 63.200 0.046 0.000 1.139 9 S HN 1.798 nan 8.310 nan 0.000 0.472 10 A N -0.062 122.835 122.820 0.129 0.000 2.599 10 A HA 1.050 5.369 4.320 -0.000 0.000 0.290 10 A C -0.840 176.922 177.584 0.297 0.000 1.101 10 A CA -0.484 51.665 52.037 0.186 0.000 0.674 10 A CB 0.739 19.845 19.000 0.176 0.000 1.277 10 A HN 2.484 nan 8.150 nan 0.000 0.419 11 A N 0.132 123.068 122.820 0.192 0.000 2.597 11 A HA 0.859 5.179 4.320 -0.000 0.000 0.292 11 A C -0.790 176.833 177.584 0.064 0.000 1.057 11 A CA -0.031 52.071 52.037 0.108 0.000 0.674 11 A CB 1.137 20.181 19.000 0.073 0.000 1.278 11 A HN 2.060 nan 8.150 nan 0.000 0.416 12 R N -0.464 120.052 120.500 0.027 0.000 2.739 12 R HA 0.823 5.162 4.340 -0.000 0.000 0.271 12 R C -0.164 176.142 176.300 0.010 0.000 1.010 12 R CA -0.031 56.080 56.100 0.017 0.000 0.897 12 R CB 1.238 31.555 30.300 0.029 0.000 1.236 12 R HN 1.012 nan 8.270 nan 0.000 0.466 13 T N -1.090 113.462 114.554 -0.003 0.000 2.814 13 T HA 0.670 5.019 4.350 -0.000 0.000 0.284 13 T C 0.696 175.443 174.700 0.079 0.000 0.998 13 T CA -0.430 61.689 62.100 0.033 0.000 0.935 13 T CB 0.971 69.805 68.868 -0.055 0.000 1.167 13 T HN 0.780 nan 8.240 nan 0.000 0.545 14 A N 0.222 123.145 122.820 0.171 0.000 2.332 14 A HA 0.572 4.892 4.320 -0.000 0.000 0.258 14 A C 0.057 177.748 177.584 0.178 0.000 1.087 14 A CA -0.741 51.367 52.037 0.119 0.000 0.802 14 A CB 0.020 19.092 19.000 0.120 0.000 1.042 14 A HN 0.779 nan 8.150 nan 0.000 0.489 15 V N 1.457 121.400 119.914 0.047 0.000 2.407 15 V HA 0.524 4.644 4.120 -0.000 0.000 0.278 15 V C 1.056 177.123 176.094 -0.045 0.000 1.037 15 V CA 0.148 62.478 62.300 0.049 0.000 0.900 15 V CB 0.947 32.765 31.823 -0.009 0.000 0.983 15 V HN 1.120 nan 8.190 nan 0.000 0.459 16 G N 3.329 112.070 108.800 -0.099 0.000 2.477 16 G HA2 0.500 4.459 3.960 -0.000 0.000 0.304 16 G HA3 0.500 4.459 3.960 -0.000 0.000 0.304 16 G C -0.077 174.742 174.900 -0.135 0.000 1.175 16 G CA -0.348 44.544 45.100 -0.346 0.000 0.907 16 G HN 0.638 nan 8.290 nan 0.000 0.509 17 S N -0.829 114.817 115.700 -0.091 0.000 2.645 17 S HA 0.346 4.815 4.470 -0.000 0.000 0.266 17 S C -0.339 174.297 174.600 0.059 0.000 1.258 17 S CA -0.403 57.803 58.200 0.010 0.000 0.990 17 S CB 0.901 64.186 63.200 0.141 0.000 0.967 17 S HN 0.414 nan 8.310 nan 0.000 0.556 18 F N 3.115 123.017 119.950 -0.080 0.000 2.557 18 F HA 0.103 4.629 4.527 -0.001 0.000 0.384 18 F C 1.102 176.893 175.800 -0.014 0.000 1.057 18 F CA -0.223 57.749 58.000 -0.047 0.000 1.169 18 F CB -0.849 38.127 39.000 -0.040 0.000 1.070 18 F HN 0.607 nan 8.300 nan 0.000 0.554 19 N N 2.572 121.076 118.700 -0.325 0.000 2.782 19 N HA -0.189 4.550 4.740 -0.000 0.000 0.251 19 N C 0.520 175.949 175.510 -0.135 0.000 1.101 19 N CA 0.906 53.769 53.050 -0.312 0.000 0.764 19 N CB -1.337 36.892 38.487 -0.431 0.000 1.122 19 N HN 0.790 nan 8.380 nan 0.000 0.561 20 G N 0.012 108.762 108.800 -0.084 0.000 3.329 20 G HA2 0.533 4.492 3.960 -0.000 0.000 0.180 20 G HA3 0.533 4.492 3.960 -0.000 0.000 0.180 20 G C 1.210 176.052 174.900 -0.097 0.000 1.640 20 G CA 0.679 45.732 45.100 -0.079 0.000 1.018 20 G HN 0.283 nan 8.290 nan 0.000 0.581 21 A N -0.776 121.927 122.820 -0.194 0.000 1.978 21 A HA 0.093 4.413 4.320 -0.000 0.000 0.220 21 A C 1.761 179.330 177.584 -0.024 0.000 1.170 21 A CA 1.546 53.456 52.037 -0.211 0.000 0.636 21 A CB -0.442 18.260 19.000 -0.496 0.000 0.810 21 A HN 0.337 nan 8.150 nan 0.000 0.448 22 F N -1.102 118.845 119.950 -0.006 0.000 2.653 22 F HA 0.452 4.979 4.527 -0.000 0.000 0.304 22 F C 2.210 177.986 175.800 -0.041 0.000 1.092 22 F CA -0.826 57.156 58.000 -0.030 0.000 1.279 22 F CB -1.038 37.902 39.000 -0.100 0.000 1.044 22 F HN 0.230 nan 8.300 nan 0.000 0.564 23 A N 0.846 123.719 122.820 0.088 0.000 1.984 23 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 23 A C 1.795 179.387 177.584 0.013 0.000 1.256 23 A CA 2.418 54.457 52.037 0.003 0.000 0.679 23 A CB -0.645 18.330 19.000 -0.041 0.000 0.829 23 A HN 0.428 nan 8.150 nan 0.000 0.483 24 N N -0.707 118.020 118.700 0.044 0.000 2.338 24 N HA 0.094 4.834 4.740 -0.000 0.000 0.251 24 N C -0.955 174.576 175.510 0.035 0.000 1.199 24 N CA 0.157 53.225 53.050 0.030 0.000 0.879 24 N CB 0.771 39.272 38.487 0.025 0.000 1.159 24 N HN 0.324 nan 8.380 nan 0.000 0.514 25 T N 2.329 116.904 114.554 0.035 0.000 2.743 25 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 25 T C -2.590 172.046 174.700 -0.106 0.000 0.972 25 T CA -1.410 60.675 62.100 -0.025 0.000 0.967 25 T CB 2.021 70.857 68.868 -0.054 0.000 0.926 25 T HN -0.033 nan 8.240 nan 0.000 0.459 26 P HA 0.246 nan 4.420 nan 0.000 0.271 26 P C 0.713 177.854 177.300 -0.265 0.000 1.216 26 P CA -0.310 62.692 63.100 -0.163 0.000 0.771 26 P CB 0.546 32.130 31.700 -0.194 0.000 0.864 27 A N 4.078 126.799 122.820 -0.165 0.000 1.940 27 A HA -0.279 4.040 4.320 -0.000 0.000 0.221 27 A C 1.967 179.442 177.584 -0.182 0.000 1.190 27 A CA 2.119 54.051 52.037 -0.174 0.000 0.647 27 A CB -1.881 17.070 19.000 -0.082 0.000 0.821 27 A HN 0.813 nan 8.150 nan 0.000 0.457 28 H N -0.993 118.026 119.070 -0.084 0.000 2.489 28 H HA -0.063 4.493 4.556 -0.000 0.000 0.295 28 H C 1.547 176.842 175.328 -0.055 0.000 1.082 28 H CA 1.499 57.509 56.048 -0.063 0.000 1.295 28 H CB -0.323 29.418 29.762 -0.035 0.000 1.380 28 H HN 0.665 nan 8.280 nan 0.000 0.548 29 E N 0.762 120.653 120.200 -0.516 0.000 2.107 29 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 29 E C 2.565 179.089 176.600 -0.127 0.000 0.982 29 E CA 0.827 57.093 56.400 -0.224 0.000 0.809 29 E CB 0.175 29.797 29.700 -0.130 0.000 0.756 29 E HN 0.437 nan 8.360 nan 0.000 0.459 30 L N -0.005 120.967 121.223 -0.418 0.000 2.109 30 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 30 L C 2.550 179.281 176.870 -0.232 0.000 1.086 30 L CA 1.021 55.509 54.840 -0.586 0.000 0.760 30 L CB -0.662 40.901 42.059 -0.828 0.000 0.910 30 L HN 0.198 nan 8.230 nan 0.000 0.437 31 G N 0.164 108.869 108.800 -0.159 0.000 2.446 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 31 G C 1.806 176.694 174.900 -0.021 0.000 1.168 31 G CA 0.996 46.052 45.100 -0.073 0.000 0.771 31 G HN 0.451 nan 8.290 nan 0.000 0.551 32 A N 0.272 123.102 122.820 0.017 0.000 1.873 32 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 32 A C 2.534 180.147 177.584 0.047 0.000 1.193 32 A CA 2.746 54.812 52.037 0.047 0.000 0.629 32 A CB -1.275 17.774 19.000 0.082 0.000 0.826 32 A HN 0.320 nan 8.150 nan 0.000 0.447 33 T N -0.419 114.184 114.554 0.081 0.000 2.635 33 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 33 T C 1.856 176.588 174.700 0.054 0.000 1.040 33 T CA 1.807 63.967 62.100 0.101 0.000 1.156 33 T CB -0.583 68.432 68.868 0.245 0.000 0.863 33 T HN 0.146 nan 8.240 nan 0.000 0.430 34 V N 1.089 121.018 119.914 0.024 0.000 2.343 34 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 34 V C 2.364 178.467 176.094 0.014 0.000 1.051 34 V CA 1.440 63.747 62.300 0.012 0.000 1.036 34 V CB -0.577 31.237 31.823 -0.016 0.000 0.654 34 V HN 0.493 nan 8.190 nan 0.000 0.451 35 I N -0.192 120.381 120.570 0.006 0.000 2.179 35 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 35 I C 2.513 178.638 176.117 0.014 0.000 1.088 35 I CA 1.784 63.087 61.300 0.004 0.000 1.357 35 I CB -0.466 37.533 38.000 -0.002 0.000 1.051 35 I HN 0.252 nan 8.210 nan 0.000 0.409 36 S N 0.704 116.416 115.700 0.020 0.000 2.383 36 S HA -0.099 4.370 4.470 -0.000 0.000 0.227 36 S C 2.244 176.859 174.600 0.026 0.000 1.026 36 S CA 1.114 59.327 58.200 0.021 0.000 0.981 36 S CB -0.335 62.878 63.200 0.022 0.000 0.818 36 S HN 0.531 nan 8.310 nan 0.000 0.472 37 A N 1.990 124.829 122.820 0.031 0.000 1.858 37 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 37 A C 2.502 180.112 177.584 0.044 0.000 1.190 37 A CA 1.904 53.963 52.037 0.037 0.000 0.617 37 A CB -1.351 17.673 19.000 0.041 0.000 0.827 37 A HN 0.577 nan 8.150 nan 0.000 0.443 38 V N -1.892 118.048 119.914 0.044 0.000 2.324 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 38 V C 2.182 178.298 176.094 0.036 0.000 1.060 38 V CA 2.121 64.450 62.300 0.048 0.000 1.042 38 V CB -1.052 30.794 31.823 0.038 0.000 0.650 38 V HN 0.297 nan 8.190 nan 0.000 0.450 39 L N 0.612 121.850 121.223 0.026 0.000 1.994 39 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 39 L C 2.795 179.679 176.870 0.024 0.000 1.071 39 L CA 2.402 57.255 54.840 0.021 0.000 0.745 39 L CB -1.646 40.422 42.059 0.016 0.000 0.892 39 L HN 0.499 nan 8.230 nan 0.000 0.431 40 E N -0.699 119.517 120.200 0.026 0.000 2.033 40 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 40 E C 2.252 178.872 176.600 0.033 0.000 1.011 40 E CA 1.595 58.011 56.400 0.026 0.000 0.815 40 E CB -0.161 29.554 29.700 0.025 0.000 0.755 40 E HN 0.370 nan 8.360 nan 0.000 0.451 41 R N 0.121 120.647 120.500 0.045 0.000 2.119 41 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 41 R C 2.221 178.549 176.300 0.048 0.000 1.146 41 R CA 1.573 57.709 56.100 0.059 0.000 0.962 41 R CB -0.315 30.040 30.300 0.092 0.000 0.863 41 R HN 0.160 nan 8.270 nan 0.000 0.442 42 A N -0.760 122.083 122.820 0.038 0.000 2.132 42 A HA 0.232 4.552 4.320 -0.000 0.000 0.213 42 A C 1.412 179.008 177.584 0.020 0.000 1.154 42 A CA 0.799 52.852 52.037 0.026 0.000 0.753 42 A CB 0.124 19.136 19.000 0.020 0.000 0.826 42 A HN 0.468 nan 8.150 nan 0.000 0.469 43 G N -1.374 107.438 108.800 0.021 0.000 2.142 43 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.225 43 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.225 43 G C -0.062 174.847 174.900 0.014 0.000 1.015 43 G CA 0.064 45.174 45.100 0.017 0.000 0.716 43 G HN 0.796 nan 8.290 nan 0.000 0.508 44 V N 0.598 120.520 119.914 0.014 0.000 2.483 44 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 44 V C 0.890 176.991 176.094 0.011 0.000 1.035 44 V CA -0.283 62.024 62.300 0.012 0.000 0.896 44 V CB 1.637 33.467 31.823 0.011 0.000 0.986 44 V HN 1.108 nan 8.190 nan 0.000 0.447 45 A N 3.485 126.311 122.820 0.010 0.000 2.371 45 A HA 0.663 4.982 4.320 -0.000 0.000 0.257 45 A C 1.470 179.060 177.584 0.009 0.000 1.089 45 A CA 0.298 52.340 52.037 0.009 0.000 0.794 45 A CB 0.694 19.699 19.000 0.008 0.000 1.029 45 A HN 1.323 nan 8.150 nan 0.000 0.488 46 A N 2.212 125.038 122.820 0.009 0.000 1.948 46 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 46 A C 2.166 179.755 177.584 0.008 0.000 1.177 46 A CA 2.300 54.342 52.037 0.008 0.000 0.636 46 A CB -1.205 17.800 19.000 0.009 0.000 0.815 46 A HN 1.515 nan 8.150 nan 0.000 0.449 47 G N -0.759 108.045 108.800 0.008 0.000 2.501 47 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 47 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 47 G C 1.228 176.133 174.900 0.008 0.000 1.114 47 G CA 0.964 46.068 45.100 0.008 0.000 0.757 47 G HN 0.698 nan 8.290 nan 0.000 0.559 48 E N -0.600 119.605 120.200 0.008 0.000 2.479 48 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 48 E C 0.185 176.791 176.600 0.009 0.000 1.049 48 E CA -0.460 55.946 56.400 0.009 0.000 0.870 48 E CB 0.760 30.465 29.700 0.008 0.000 0.944 48 E HN 0.163 nan 8.360 nan 0.000 0.492 49 V N 2.168 122.087 119.914 0.008 0.000 2.555 49 V HA -0.032 4.088 4.120 -0.000 0.000 0.286 49 V C 0.755 176.856 176.094 0.013 0.000 1.044 49 V CA 0.370 62.674 62.300 0.007 0.000 1.026 49 V CB 1.115 32.940 31.823 0.004 0.000 0.981 49 V HN 0.222 nan 8.190 nan 0.000 0.480 50 N N 2.993 121.702 118.700 0.016 0.000 2.305 50 N HA 0.081 4.821 4.740 -0.000 0.000 0.179 50 N C 0.395 175.928 175.510 0.038 0.000 1.019 50 N CA 0.417 53.483 53.050 0.026 0.000 0.869 50 N CB 0.472 38.977 38.487 0.030 0.000 1.000 50 N HN 0.805 nan 8.380 nan 0.000 0.431 51 E N -0.295 119.925 120.200 0.033 0.000 2.392 51 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 51 E C -1.906 174.683 176.600 -0.019 0.000 0.964 51 E CA -0.582 55.844 56.400 0.043 0.000 0.777 51 E CB 2.011 31.780 29.700 0.114 0.000 1.249 51 E HN -0.274 nan 8.360 nan 0.000 0.449 52 V N 4.484 124.367 119.914 -0.052 0.000 2.409 52 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 52 V C -0.331 175.579 176.094 -0.307 0.000 1.020 52 V CA -0.536 61.686 62.300 -0.130 0.000 0.848 52 V CB 1.244 33.017 31.823 -0.083 0.000 0.990 52 V HN 0.515 nan 8.190 nan 0.000 0.430 53 I N 6.470 126.782 120.570 -0.430 0.000 2.382 53 I HA 0.512 4.681 4.170 -0.000 0.000 0.285 53 I C -0.904 174.922 176.117 -0.486 0.000 1.007 53 I CA -0.370 60.465 61.300 -0.776 0.000 1.142 53 I CB 1.431 38.901 38.000 -0.884 0.000 1.289 53 I HN 0.339 nan 8.210 nan 0.000 0.453 54 L N 5.685 126.656 121.223 -0.420 0.000 2.372 54 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 54 L C 0.588 177.343 176.870 -0.192 0.000 0.988 54 L CA -0.566 54.129 54.840 -0.242 0.000 0.833 54 L CB 1.989 43.956 42.059 -0.153 0.000 1.236 54 L HN 0.664 nan 8.230 nan 0.000 0.410 55 G N 2.121 110.826 108.800 -0.159 0.000 2.442 55 G HA2 0.432 4.392 3.960 -0.000 0.000 0.249 55 G HA3 0.432 4.392 3.960 -0.000 0.000 0.249 55 G C -0.776 174.080 174.900 -0.073 0.000 1.263 55 G CA 0.001 45.040 45.100 -0.100 0.000 0.846 55 G HN 0.641 nan 8.290 nan 0.000 0.555 56 Q N 1.617 121.387 119.800 -0.049 0.000 2.443 56 Q HA 0.186 4.526 4.340 -0.000 0.000 0.241 56 Q C -0.570 175.412 176.000 -0.030 0.000 0.880 56 Q CA -0.702 55.075 55.803 -0.043 0.000 0.974 56 Q CB 1.580 30.297 28.738 -0.036 0.000 1.482 56 Q HN 0.295 nan 8.270 nan 0.000 0.448 57 V N 4.116 124.006 119.914 -0.040 0.000 2.951 57 V HA 0.036 4.156 4.120 -0.000 0.000 0.255 57 V C 0.726 176.801 176.094 -0.031 0.000 1.088 57 V CA 0.943 63.222 62.300 -0.036 0.000 1.109 57 V CB 0.041 31.831 31.823 -0.055 0.000 0.724 57 V HN 0.683 nan 8.190 nan 0.000 0.471 58 L N 1.693 122.898 121.223 -0.030 0.000 2.594 58 L HA 0.317 4.657 4.340 -0.000 0.000 0.245 58 L C -1.833 175.033 176.870 -0.005 0.000 1.460 58 L CA -0.703 54.125 54.840 -0.020 0.000 0.865 58 L CB 1.311 43.355 42.059 -0.026 0.000 1.131 58 L HN 0.133 nan 8.230 nan 0.000 0.506 59 P HA 0.051 nan 4.420 nan 0.000 0.255 59 P C 0.768 178.080 177.300 0.020 0.000 1.248 59 P CA 0.096 63.205 63.100 0.014 0.000 0.807 59 P CB 0.371 32.080 31.700 0.015 0.000 1.150 60 A N 0.794 123.624 122.820 0.016 0.000 2.591 60 A HA 0.328 4.648 4.320 -0.000 0.000 0.244 60 A C 1.648 179.251 177.584 0.031 0.000 1.031 60 A CA 1.041 53.091 52.037 0.022 0.000 0.767 60 A CB -1.275 17.736 19.000 0.018 0.000 0.942 60 A HN 0.421 nan 8.150 nan 0.000 0.514 61 G N 1.511 110.331 108.800 0.034 0.000 2.225 61 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 61 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 61 G C 0.817 175.743 174.900 0.044 0.000 0.988 61 G CA 0.894 46.017 45.100 0.040 0.000 0.625 61 G HN 0.962 nan 8.290 nan 0.000 0.527 62 E N 0.677 120.905 120.200 0.046 0.000 2.481 62 E HA 0.406 4.755 4.350 -0.000 0.000 0.195 62 E C 1.344 177.969 176.600 0.043 0.000 1.047 62 E CA 1.135 57.575 56.400 0.067 0.000 0.867 62 E CB -0.180 29.576 29.700 0.093 0.000 0.858 62 E HN 1.801 nan 8.360 nan 0.000 0.513 63 G N 0.679 109.492 108.800 0.022 0.000 2.663 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 63 G C -0.907 173.986 174.900 -0.012 0.000 1.288 63 G CA -0.522 44.578 45.100 0.001 0.000 0.836 63 G HN 0.243 nan 8.290 nan 0.000 0.584 64 Q N 0.122 119.912 119.800 -0.017 0.000 2.310 64 Q HA 0.092 4.432 4.340 -0.000 0.000 0.315 64 Q C 1.139 177.124 176.000 -0.026 0.000 1.081 64 Q CA 0.761 56.555 55.803 -0.016 0.000 0.981 64 Q CB 0.187 28.916 28.738 -0.016 0.000 1.184 64 Q HN 0.910 nan 8.270 nan 0.000 0.389 65 N N 3.800 122.497 118.700 -0.005 0.000 2.834 65 N HA -0.184 4.556 4.740 -0.000 0.000 0.306 65 N C -2.282 173.213 175.510 -0.024 0.000 1.120 65 N CA -0.060 52.993 53.050 0.005 0.000 0.783 65 N CB 0.126 38.626 38.487 0.022 0.000 0.997 65 N HN 0.374 nan 8.380 nan 0.000 0.590 66 P HA -0.102 nan 4.420 nan 0.000 0.221 66 P C 0.965 178.251 177.300 -0.023 0.000 1.145 66 P CA 1.708 64.786 63.100 -0.036 0.000 0.795 66 P CB 0.049 31.771 31.700 0.036 0.000 0.775 67 A N -0.097 122.714 122.820 -0.015 0.000 1.898 67 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 67 A C 2.398 179.967 177.584 -0.025 0.000 1.181 67 A CA 1.729 53.749 52.037 -0.027 0.000 0.620 67 A CB -0.956 18.016 19.000 -0.046 0.000 0.819 67 A HN 0.006 nan 8.150 nan 0.000 0.442 68 R N 0.245 120.735 120.500 -0.018 0.000 2.075 68 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 68 R C 2.175 178.445 176.300 -0.051 0.000 1.126 68 R CA 2.094 58.183 56.100 -0.019 0.000 0.963 68 R CB -0.782 29.515 30.300 -0.005 0.000 0.858 68 R HN 0.691 nan 8.270 nan 0.000 0.435 69 Q N -0.490 119.242 119.800 -0.114 0.000 2.135 69 Q HA -0.090 4.249 4.340 -0.000 0.000 0.204 69 Q C 2.065 178.016 176.000 -0.081 0.000 0.981 69 Q CA 1.689 57.365 55.803 -0.212 0.000 0.856 69 Q CB -0.233 28.145 28.738 -0.599 0.000 0.902 69 Q HN 0.448 nan 8.270 nan 0.000 0.425 70 A N 1.397 124.219 122.820 0.005 0.000 1.855 70 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 70 A C 2.373 179.979 177.584 0.037 0.000 1.191 70 A CA 1.532 53.618 52.037 0.082 0.000 0.613 70 A CB -0.959 18.077 19.000 0.059 0.000 0.829 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 A N -0.479 122.345 122.820 0.006 0.000 1.873 71 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 71 A C 2.246 179.835 177.584 0.008 0.000 1.193 71 A CA 2.283 54.321 52.037 0.002 0.000 0.629 71 A CB -0.592 18.404 19.000 -0.005 0.000 0.826 71 A HN 0.458 nan 8.150 nan 0.000 0.447 72 M N -0.657 118.945 119.600 0.002 0.000 2.086 72 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 72 M C 2.175 178.485 176.300 0.016 0.000 1.067 72 M CA 2.071 57.373 55.300 0.004 0.000 1.116 72 M CB -1.151 31.444 32.600 -0.008 0.000 1.348 72 M HN 0.565 nan 8.290 nan 0.000 0.407 73 K N 0.391 120.810 120.400 0.032 0.000 2.103 73 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 73 K C 1.675 178.300 176.600 0.042 0.000 1.048 73 K CA 1.553 57.873 56.287 0.053 0.000 0.930 73 K CB -0.051 32.516 32.500 0.111 0.000 0.716 73 K HN 0.278 nan 8.250 nan 0.000 0.444 74 A N -0.257 122.586 122.820 0.037 0.000 2.235 74 A HA 0.170 4.490 4.320 -0.000 0.000 0.208 74 A C 1.308 178.903 177.584 0.018 0.000 1.172 74 A CA 0.970 53.024 52.037 0.028 0.000 0.786 74 A CB -0.415 18.599 19.000 0.023 0.000 0.804 74 A HN 0.609 nan 8.150 nan 0.000 0.479 75 G N -1.927 106.883 108.800 0.016 0.000 2.194 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 75 G C 0.215 175.121 174.900 0.010 0.000 0.987 75 G CA -0.008 45.099 45.100 0.012 0.000 0.635 75 G HN 0.801 nan 8.290 nan 0.000 0.520 76 V N 4.026 123.946 119.914 0.009 0.000 2.450 76 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 76 V C -0.669 175.429 176.094 0.008 0.000 1.019 76 V CA -0.777 61.527 62.300 0.008 0.000 1.062 76 V CB 0.575 32.401 31.823 0.006 0.000 0.979 76 V HN 0.310 nan 8.190 nan 0.000 0.477 77 P HA -0.047 nan 4.420 nan 0.000 0.271 77 P C 0.631 177.936 177.300 0.008 0.000 1.233 77 P CA -0.058 63.047 63.100 0.008 0.000 0.795 77 P CB 0.463 32.168 31.700 0.008 0.000 0.936 78 Q N -0.292 119.513 119.800 0.007 0.000 2.436 78 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 78 Q C 1.775 177.781 176.000 0.010 0.000 0.965 78 Q CA 1.041 56.848 55.803 0.007 0.000 0.910 78 Q CB -0.334 28.407 28.738 0.005 0.000 0.980 78 Q HN 0.516 nan 8.270 nan 0.000 0.491 79 E N 1.268 121.475 120.200 0.011 0.000 2.072 79 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 79 E C 0.636 177.247 176.600 0.017 0.000 0.985 79 E CA 0.598 57.005 56.400 0.012 0.000 0.801 79 E CB 0.045 29.752 29.700 0.010 0.000 0.750 79 E HN 0.468 nan 8.360 nan 0.000 0.452 80 A N 0.382 123.214 122.820 0.019 0.000 2.275 80 A HA 0.207 4.527 4.320 -0.000 0.000 0.276 80 A C 0.548 178.155 177.584 0.038 0.000 1.232 80 A CA 0.568 52.622 52.037 0.027 0.000 0.814 80 A CB 0.109 19.122 19.000 0.022 0.000 1.145 80 A HN 0.368 nan 8.150 nan 0.000 0.508 81 T N -3.924 110.665 114.554 0.058 0.000 2.865 81 T HA 0.792 5.142 4.350 -0.000 0.000 0.294 81 T C -0.631 174.138 174.700 0.115 0.000 1.119 81 T CA -0.089 62.063 62.100 0.086 0.000 1.007 81 T CB 1.631 70.565 68.868 0.110 0.000 1.225 81 T HN 2.156 nan 8.240 nan 0.000 0.515 82 A N 1.125 124.036 122.820 0.152 0.000 2.572 82 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 82 A C -1.716 176.030 177.584 0.269 0.000 1.072 82 A CA -1.031 51.084 52.037 0.129 0.000 0.691 82 A CB 1.489 20.510 19.000 0.034 0.000 1.291 82 A HN 1.283 nan 8.150 nan 0.000 0.404 83 W N 0.734 122.022 121.300 -0.022 0.000 3.248 83 W HA 0.689 5.349 4.660 -0.001 0.000 0.311 83 W C -0.433 176.072 176.519 -0.023 0.000 1.258 83 W CA -0.769 56.562 57.345 -0.022 0.000 1.191 83 W CB 0.943 30.389 29.460 -0.022 0.000 1.389 83 W HN 1.228 nan 8.180 nan 0.000 0.561 84 G N 1.677 110.591 108.800 0.191 0.000 2.441 84 G HA2 0.808 4.768 3.960 -0.000 0.000 0.334 84 G HA3 0.808 4.768 3.960 -0.000 0.000 0.334 84 G C -1.170 173.841 174.900 0.185 0.000 1.161 84 G CA -0.996 44.135 45.100 0.052 0.000 0.935 84 G HN 0.647 nan 8.290 nan 0.000 0.488 85 M N -0.144 119.492 119.600 0.059 0.000 2.465 85 M HA 0.606 5.085 4.480 -0.000 0.000 0.284 85 M C -1.633 174.694 176.300 0.044 0.000 1.212 85 M CA -1.196 54.178 55.300 0.124 0.000 0.910 85 M CB 2.205 34.921 32.600 0.193 0.000 1.725 85 M HN 0.364 nan 8.290 nan 0.000 0.477 86 N N 1.216 119.953 118.700 0.062 0.000 2.410 86 N HA 0.471 5.210 4.740 -0.000 0.000 0.287 86 N C -1.672 173.863 175.510 0.041 0.000 1.044 86 N CA -0.129 52.940 53.050 0.033 0.000 0.881 86 N CB 2.069 40.570 38.487 0.022 0.000 1.405 86 N HN 0.939 nan 8.380 nan 0.000 0.490 87 Q N 4.952 124.772 119.800 0.034 0.000 2.139 87 Q HA 0.351 4.691 4.340 -0.000 0.000 0.301 87 Q C 0.085 176.109 176.000 0.039 0.000 0.874 87 Q CA -0.300 55.532 55.803 0.048 0.000 1.116 87 Q CB -0.079 28.695 28.738 0.061 0.000 1.278 87 Q HN 0.812 nan 8.270 nan 0.000 0.426 88 L N -1.903 119.332 121.223 0.020 0.000 6.328 88 L HA -0.523 3.817 4.340 -0.000 0.000 0.053 88 L C 1.267 178.141 176.870 0.008 0.000 2.032 88 L CA 1.412 56.255 54.840 0.006 0.000 1.701 88 L CB -1.505 40.564 42.059 0.017 0.000 2.706 88 L HN 0.411 nan 8.230 nan 0.000 1.012 89 C N 0.460 119.780 119.300 0.032 0.000 2.422 89 C HA -0.045 4.415 4.460 -0.000 0.000 0.286 89 C C 2.320 177.358 174.990 0.080 0.000 1.412 89 C CA 0.838 59.897 59.018 0.068 0.000 1.786 89 C CB -1.729 26.112 27.740 0.168 0.000 1.835 89 C HN 0.826 nan 8.230 nan 0.000 0.533 90 G N -0.131 108.710 108.800 0.070 0.000 2.777 90 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.211 90 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.211 90 G C 1.572 176.495 174.900 0.039 0.000 1.149 90 G CA 0.695 45.838 45.100 0.071 0.000 0.785 90 G HN 0.508 nan 8.290 nan 0.000 0.536 91 S N 1.091 116.802 115.700 0.018 0.000 2.404 91 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 91 S C 2.590 177.170 174.600 -0.034 0.000 1.046 91 S CA 1.665 59.858 58.200 -0.011 0.000 1.135 91 S CB -0.974 62.212 63.200 -0.023 0.000 1.056 91 S HN 0.524 nan 8.310 nan 0.000 0.426 92 G N 1.289 110.072 108.800 -0.029 0.000 2.547 92 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.221 92 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.221 92 G C 1.395 176.273 174.900 -0.036 0.000 1.140 92 G CA 1.415 46.493 45.100 -0.037 0.000 0.760 92 G HN 0.385 nan 8.290 nan 0.000 0.583 93 L N 0.117 121.335 121.223 -0.008 0.000 2.068 93 L HA 0.259 4.599 4.340 -0.000 0.000 0.204 93 L C 2.707 179.546 176.870 -0.050 0.000 1.076 93 L CA 1.617 56.455 54.840 -0.003 0.000 0.753 93 L CB -0.649 41.437 42.059 0.046 0.000 0.910 93 L HN 0.152 nan 8.230 nan 0.000 0.439 94 R N 0.506 120.977 120.500 -0.048 0.000 2.096 94 R HA -0.157 4.182 4.340 -0.000 0.000 0.240 94 R C 2.157 178.341 176.300 -0.192 0.000 1.139 94 R CA 1.881 57.911 56.100 -0.117 0.000 0.952 94 R CB -1.142 29.126 30.300 -0.052 0.000 0.854 94 R HN 0.479 nan 8.270 nan 0.000 0.436 95 A N -0.444 122.280 122.820 -0.160 0.000 1.948 95 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 95 A C 2.377 179.833 177.584 -0.214 0.000 1.177 95 A CA 1.972 53.877 52.037 -0.219 0.000 0.636 95 A CB -0.764 18.091 19.000 -0.240 0.000 0.815 95 A HN 0.198 nan 8.150 nan 0.000 0.449 96 V N -0.282 119.530 119.914 -0.171 0.000 2.343 96 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 96 V C 3.037 179.014 176.094 -0.196 0.000 1.051 96 V CA 1.938 64.151 62.300 -0.146 0.000 1.036 96 V CB -1.342 30.428 31.823 -0.089 0.000 0.654 96 V HN 0.633 nan 8.190 nan 0.000 0.451 97 A N -0.153 122.483 122.820 -0.307 0.000 1.902 97 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 97 A C 2.223 179.520 177.584 -0.478 0.000 1.181 97 A CA 1.870 53.569 52.037 -0.564 0.000 0.623 97 A CB -0.570 17.801 19.000 -1.049 0.000 0.818 97 A HN 0.494 nan 8.150 nan 0.000 0.443 98 L N -0.657 120.356 121.223 -0.351 0.000 2.083 98 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 98 L C 2.810 179.643 176.870 -0.062 0.000 1.083 98 L CA 1.127 55.874 54.840 -0.154 0.000 0.752 98 L CB -0.630 41.429 42.059 -0.000 0.000 0.899 98 L HN 0.482 nan 8.230 nan 0.000 0.433 99 G N -0.671 108.069 108.800 -0.101 0.000 2.402 99 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 99 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 99 G C 1.604 176.478 174.900 -0.044 0.000 1.162 99 G CA 0.648 45.714 45.100 -0.058 0.000 0.777 99 G HN 0.173 nan 8.290 nan 0.000 0.539 100 M N 0.773 120.325 119.600 -0.079 0.000 2.082 100 M HA -0.153 4.326 4.480 -0.000 0.000 0.258 100 M C 2.496 178.782 176.300 -0.023 0.000 1.069 100 M CA 1.897 57.166 55.300 -0.052 0.000 1.102 100 M CB -0.900 31.656 32.600 -0.072 0.000 1.336 100 M HN 0.376 nan 8.290 nan 0.000 0.404 101 Q N -0.340 119.437 119.800 -0.038 0.000 2.170 101 Q HA -0.207 4.132 4.340 -0.000 0.000 0.203 101 Q C 2.020 178.035 176.000 0.026 0.000 0.976 101 Q CA 1.375 57.182 55.803 0.008 0.000 0.858 101 Q CB -0.254 28.488 28.738 0.007 0.000 0.907 101 Q HN 0.566 nan 8.270 nan 0.000 0.433 102 Q N 0.635 120.456 119.800 0.034 0.000 2.045 102 Q HA -0.174 4.165 4.340 -0.000 0.000 0.206 102 Q C 2.140 178.160 176.000 0.033 0.000 0.991 102 Q CA 1.478 57.311 55.803 0.050 0.000 0.851 102 Q CB -0.417 28.367 28.738 0.077 0.000 0.911 102 Q HN 0.449 nan 8.270 nan 0.000 0.418 103 I N 0.767 121.350 120.570 0.023 0.000 2.163 103 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 103 I C 2.394 178.524 176.117 0.022 0.000 1.081 103 I CA 1.154 62.466 61.300 0.019 0.000 1.353 103 I CB -0.601 37.406 38.000 0.013 0.000 1.054 103 I HN 0.087 nan 8.210 nan 0.000 0.407 104 A N 0.514 123.349 122.820 0.024 0.000 1.927 104 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 104 A C 2.319 179.921 177.584 0.029 0.000 1.185 104 A CA 2.681 54.736 52.037 0.030 0.000 0.639 104 A CB -1.410 17.616 19.000 0.042 0.000 0.820 104 A HN 0.550 nan 8.150 nan 0.000 0.451 105 T N -4.108 110.463 114.554 0.029 0.000 3.169 105 T HA 0.406 4.756 4.350 -0.000 0.000 0.250 105 T C 1.241 175.953 174.700 0.020 0.000 1.111 105 T CA 0.983 63.098 62.100 0.025 0.000 1.010 105 T CB -0.224 68.659 68.868 0.025 0.000 0.984 105 T HN 1.809 nan 8.240 nan 0.000 0.537 106 G N 1.611 110.423 108.800 0.020 0.000 2.198 106 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 106 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 106 G C 0.379 175.289 174.900 0.017 0.000 1.025 106 G CA 0.308 45.419 45.100 0.017 0.000 0.769 106 G HN 0.558 nan 8.290 nan 0.000 0.507 107 D N -0.175 120.237 120.400 0.020 0.000 2.354 107 D HA 0.436 5.075 4.640 -0.000 0.000 0.209 107 D C 1.287 177.603 176.300 0.026 0.000 1.015 107 D CA 1.325 55.337 54.000 0.021 0.000 0.867 107 D CB 0.610 41.423 40.800 0.022 0.000 0.933 107 D HN 0.948 nan 8.370 nan 0.000 0.520 108 A N -0.763 122.073 122.820 0.027 0.000 2.610 108 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 108 A C 0.220 177.816 177.584 0.021 0.000 1.086 108 A CA -0.397 51.656 52.037 0.027 0.000 0.677 108 A CB 1.469 20.492 19.000 0.039 0.000 1.278 108 A HN -0.126 nan 8.150 nan 0.000 0.414 109 S N -0.556 115.155 115.700 0.018 0.000 2.566 109 S HA 0.410 4.880 4.470 -0.000 0.000 0.234 109 S C 0.200 174.806 174.600 0.011 0.000 1.075 109 S CA 0.629 58.837 58.200 0.014 0.000 0.926 109 S CB 0.025 63.232 63.200 0.012 0.000 0.811 109 S HN 0.525 nan 8.310 nan 0.000 0.518 110 I N 2.336 122.912 120.570 0.010 0.000 2.512 110 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 110 I C -1.476 174.643 176.117 0.003 0.000 1.069 110 I CA -0.403 60.900 61.300 0.005 0.000 1.056 110 I CB 1.995 39.999 38.000 0.006 0.000 1.229 110 I HN 0.058 nan 8.210 nan 0.000 0.429 111 I N 6.517 127.083 120.570 -0.007 0.000 2.608 111 I HA 0.465 4.634 4.170 -0.000 0.000 0.295 111 I C -0.332 175.764 176.117 -0.035 0.000 1.049 111 I CA -0.931 60.358 61.300 -0.020 0.000 1.063 111 I CB 2.211 40.196 38.000 -0.026 0.000 1.248 111 I HN 0.087 nan 8.210 nan 0.000 0.424 112 V N 4.259 124.143 119.914 -0.050 0.000 2.398 112 V HA 0.808 4.927 4.120 -0.000 0.000 0.286 112 V C 0.212 176.246 176.094 -0.100 0.000 1.026 112 V CA -0.427 61.840 62.300 -0.056 0.000 0.868 112 V CB 1.407 33.205 31.823 -0.042 0.000 0.982 112 V HN 0.917 nan 8.190 nan 0.000 0.443 113 A N 3.457 126.218 122.820 -0.098 0.000 2.475 113 A HA 1.055 5.374 4.320 -0.000 0.000 0.301 113 A C 0.102 177.619 177.584 -0.111 0.000 1.059 113 A CA 0.113 52.065 52.037 -0.142 0.000 0.710 113 A CB 2.152 21.059 19.000 -0.154 0.000 1.288 113 A HN 1.460 nan 8.150 nan 0.000 0.408 114 G N -0.598 108.121 108.800 -0.135 0.000 2.512 114 G HA2 0.648 4.608 3.960 -0.000 0.000 0.181 114 G HA3 0.648 4.608 3.960 -0.000 0.000 0.181 114 G C -0.220 174.616 174.900 -0.107 0.000 1.173 114 G CA 0.467 45.511 45.100 -0.094 0.000 0.988 114 G HN 2.044 nan 8.290 nan 0.000 0.485 115 G N -0.663 108.088 108.800 -0.081 0.000 2.692 115 G HA2 0.781 4.741 3.960 -0.000 0.000 0.291 115 G HA3 0.781 4.741 3.960 -0.000 0.000 0.291 115 G C -0.645 174.208 174.900 -0.078 0.000 1.423 115 G CA 0.079 45.128 45.100 -0.084 0.000 0.843 115 G HN 1.508 nan 8.290 nan 0.000 0.486 116 M N -0.654 118.898 119.600 -0.081 0.000 2.575 116 M HA 0.954 5.433 4.480 -0.000 0.000 0.284 116 M C -1.584 174.666 176.300 -0.082 0.000 1.253 116 M CA -0.975 54.270 55.300 -0.091 0.000 0.861 116 M CB 2.787 35.328 32.600 -0.097 0.000 1.733 116 M HN 0.487 nan 8.290 nan 0.000 0.462 117 E N 0.402 120.546 120.200 -0.093 0.000 2.378 117 E HA 0.486 4.836 4.350 -0.000 0.000 0.283 117 E C -2.042 174.518 176.600 -0.066 0.000 0.979 117 E CA -0.212 56.143 56.400 -0.074 0.000 0.795 117 E CB 2.494 32.145 29.700 -0.082 0.000 1.221 117 E HN 0.745 nan 8.360 nan 0.000 0.428 118 S N 4.681 120.358 115.700 -0.038 0.000 2.542 118 S HA 0.307 4.776 4.470 -0.000 0.000 0.245 118 S C 0.554 175.178 174.600 0.041 0.000 1.325 118 S CA -0.390 57.807 58.200 -0.006 0.000 1.176 118 S CB 0.144 63.332 63.200 -0.020 0.000 1.045 118 S HN 0.682 nan 8.310 nan 0.000 0.481 119 M N 2.059 121.706 119.600 0.078 0.000 2.254 119 M HA -0.038 4.441 4.480 -0.000 0.000 0.265 119 M C 2.266 178.763 176.300 0.328 0.000 1.066 119 M CA 1.128 56.512 55.300 0.139 0.000 1.123 119 M CB -0.452 32.175 32.600 0.046 0.000 1.388 119 M HN 0.576 nan 8.290 nan 0.000 0.425 120 S N 0.523 116.393 115.700 0.282 0.000 2.359 120 S HA -0.080 4.389 4.470 -0.000 0.000 0.224 120 S C 1.686 176.313 174.600 0.045 0.000 1.035 120 S CA 1.210 59.459 58.200 0.081 0.000 1.018 120 S CB -0.163 63.040 63.200 0.004 0.000 0.876 120 S HN 0.418 nan 8.310 nan 0.000 0.448 121 M N 1.090 120.722 119.600 0.054 0.000 2.682 121 M HA 0.257 4.736 4.480 -0.000 0.000 0.235 121 M C 0.577 176.909 176.300 0.054 0.000 1.114 121 M CA -0.157 55.167 55.300 0.040 0.000 1.053 121 M CB -1.606 31.007 32.600 0.022 0.000 1.599 121 M HN 0.148 nan 8.290 nan 0.000 0.520 122 A N 2.981 125.846 122.820 0.073 0.000 2.409 122 A HA 0.492 4.811 4.320 -0.000 0.000 0.267 122 A C -2.021 175.594 177.584 0.050 0.000 1.127 122 A CA -0.901 51.166 52.037 0.051 0.000 0.795 122 A CB -0.376 18.652 19.000 0.045 0.000 1.061 122 A HN 0.147 nan 8.150 nan 0.000 0.502 123 P HA 0.429 nan 4.420 nan 0.000 0.280 123 P C -0.861 176.472 177.300 0.055 0.000 1.272 123 P CA -0.360 62.790 63.100 0.084 0.000 0.819 123 P CB 0.674 32.425 31.700 0.083 0.000 1.122 124 H N -1.306 117.799 119.070 0.058 0.000 2.472 124 H HA 0.521 5.077 4.556 -0.000 0.000 0.335 124 H C 0.268 175.638 175.328 0.071 0.000 1.136 124 H CA 0.099 56.186 56.048 0.065 0.000 1.264 124 H CB 0.570 30.369 29.762 0.063 0.000 1.486 124 H HN 0.645 nan 8.280 nan 0.000 0.517 125 C N 0.560 119.979 119.300 0.198 0.000 3.323 125 C HA 0.997 5.457 4.460 -0.000 0.000 0.324 125 C C -0.963 174.132 174.990 0.175 0.000 1.428 125 C CA -0.645 58.467 59.018 0.156 0.000 1.368 125 C CB 0.849 28.649 27.740 0.100 0.000 1.731 125 C HN 1.032 nan 8.230 nan 0.000 0.455 126 A N 0.059 122.973 122.820 0.156 0.000 2.577 126 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 126 A C -1.291 176.350 177.584 0.095 0.000 1.060 126 A CA -0.225 51.903 52.037 0.152 0.000 0.697 126 A CB 0.660 19.784 19.000 0.206 0.000 1.281 126 A HN 1.398 nan 8.150 nan 0.000 0.402 127 H N 3.077 122.128 119.070 -0.032 0.000 2.723 127 H HA 0.535 5.091 4.556 -0.000 0.000 0.294 127 H C -0.793 174.457 175.328 -0.131 0.000 1.079 127 H CA -0.126 55.886 56.048 -0.058 0.000 1.411 127 H CB 0.592 30.330 29.762 -0.041 0.000 1.439 127 H HN 0.527 nan 8.280 nan 0.000 0.474 128 L N 5.397 126.374 121.223 -0.410 0.000 3.229 128 L HA 0.237 4.577 4.340 -0.000 0.000 0.286 128 L C 2.084 178.733 176.870 -0.367 0.000 1.239 128 L CA -0.167 54.415 54.840 -0.429 0.000 1.035 128 L CB 0.271 42.159 42.059 -0.284 0.000 1.408 128 L HN 0.578 nan 8.230 nan 0.000 0.593 129 R N 0.622 120.856 120.500 -0.443 0.000 2.092 129 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 129 R C 2.177 178.361 176.300 -0.192 0.000 1.119 129 R CA 1.465 57.434 56.100 -0.217 0.000 0.970 129 R CB -0.179 30.078 30.300 -0.072 0.000 0.864 129 R HN 0.403 nan 8.270 nan 0.000 0.440 130 G N 0.110 108.746 108.800 -0.274 0.000 2.511 130 G HA2 0.174 4.134 3.960 -0.000 0.000 0.217 130 G HA3 0.174 4.134 3.960 -0.000 0.000 0.217 130 G C 0.502 175.310 174.900 -0.155 0.000 1.133 130 G CA 0.495 45.498 45.100 -0.161 0.000 0.792 130 G HN 0.595 nan 8.290 nan 0.000 0.539 131 G N -1.720 106.954 108.800 -0.210 0.000 2.758 131 G HA2 0.036 3.996 3.960 -0.000 0.000 0.686 131 G HA3 0.036 3.996 3.960 -0.000 0.000 0.686 131 G C -0.701 174.089 174.900 -0.183 0.000 1.389 131 G CA -0.435 44.560 45.100 -0.176 0.000 0.845 131 G HN 0.875 nan 8.290 nan 0.000 0.572 132 V N 2.895 122.711 119.914 -0.164 0.000 2.304 132 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 132 V C 1.282 177.356 176.094 -0.034 0.000 1.018 132 V CA -0.562 61.669 62.300 -0.114 0.000 0.814 132 V CB 1.285 33.018 31.823 -0.151 0.000 1.021 132 V HN 0.793 nan 8.190 nan 0.000 0.440 133 K N 3.062 123.449 120.400 -0.022 0.000 2.147 133 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 133 K C 0.403 177.013 176.600 0.017 0.000 1.049 133 K CA 1.282 57.567 56.287 -0.003 0.000 0.936 133 K CB 0.302 32.799 32.500 -0.004 0.000 0.722 133 K HN 0.593 nan 8.250 nan 0.000 0.446 134 M N -1.311 118.307 119.600 0.029 0.000 2.414 134 M HA 0.365 4.844 4.480 -0.000 0.000 0.287 134 M C -1.535 174.799 176.300 0.057 0.000 1.181 134 M CA 0.061 55.385 55.300 0.039 0.000 0.933 134 M CB 2.521 35.137 32.600 0.026 0.000 1.732 134 M HN 0.343 nan 8.290 nan 0.000 0.486 135 G N 2.577 111.416 108.800 0.065 0.000 2.629 135 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 135 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 135 G C -1.775 173.196 174.900 0.118 0.000 1.232 135 G CA -0.883 44.262 45.100 0.074 0.000 0.803 135 G HN 0.712 nan 8.290 nan 0.000 0.638 136 D N -0.276 120.173 120.400 0.083 0.000 2.344 136 D HA 0.706 5.346 4.640 -0.000 0.000 0.244 136 D C 0.510 176.893 176.300 0.139 0.000 1.134 136 D CA 0.740 54.763 54.000 0.039 0.000 0.930 136 D CB 0.902 41.692 40.800 -0.018 0.000 1.175 136 D HN 0.748 nan 8.370 nan 0.000 0.437 137 F N -2.164 117.794 119.950 0.014 0.000 2.626 137 F HA 0.554 5.081 4.527 0.000 0.000 0.311 137 F C -0.807 175.010 175.800 0.027 0.000 1.088 137 F CA -1.222 56.790 58.000 0.020 0.000 0.949 137 F CB 1.257 40.266 39.000 0.015 0.000 1.322 137 F HN -0.106 nan 8.300 nan 0.000 0.461 138 K N 2.549 123.070 120.400 0.201 0.000 2.156 138 K HA 0.458 4.778 4.320 -0.000 0.000 0.271 138 K C -0.820 175.894 176.600 0.191 0.000 0.995 138 K CA -0.929 55.417 56.287 0.099 0.000 0.890 138 K CB 1.459 34.032 32.500 0.120 0.000 1.073 138 K HN 0.572 nan 8.250 nan 0.000 0.454 139 M N 3.926 123.584 119.600 0.096 0.000 2.084 139 M HA 0.257 4.736 4.480 -0.000 0.000 0.351 139 M C -0.513 175.938 176.300 0.252 0.000 1.240 139 M CA -0.826 54.586 55.300 0.186 0.000 1.083 139 M CB 0.396 33.045 32.600 0.082 0.000 1.593 139 M HN 0.431 nan 8.290 nan 0.000 0.463 140 I N 3.173 123.876 120.570 0.223 0.000 2.395 140 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 140 I C 0.715 176.855 176.117 0.038 0.000 1.023 140 I CA -0.210 61.178 61.300 0.146 0.000 1.350 140 I CB 0.488 38.545 38.000 0.095 0.000 1.409 140 I HN 0.450 nan 8.210 nan 0.000 0.507 141 D N 4.799 125.138 120.400 -0.102 0.000 2.348 141 D HA -0.037 4.603 4.640 -0.000 0.000 0.259 141 D C 1.444 177.624 176.300 -0.199 0.000 1.296 141 D CA 0.146 53.865 54.000 -0.469 0.000 0.931 141 D CB 0.918 41.528 40.800 -0.317 0.000 1.067 141 D HN 0.749 nan 8.370 nan 0.000 0.503 142 T N 1.405 115.869 114.554 -0.150 0.000 2.849 142 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 142 T C 1.947 176.607 174.700 -0.067 0.000 1.066 142 T CA 1.010 63.068 62.100 -0.070 0.000 1.130 142 T CB -0.242 68.604 68.868 -0.035 0.000 0.864 142 T HN 0.520 nan 8.240 nan 0.000 0.481 143 M N 0.309 119.865 119.600 -0.074 0.000 2.117 143 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 143 M C 1.939 178.196 176.300 -0.072 0.000 1.065 143 M CA 1.706 56.970 55.300 -0.060 0.000 1.114 143 M CB -0.221 32.356 32.600 -0.038 0.000 1.361 143 M HN 0.189 nan 8.290 nan 0.000 0.408 144 I N 0.437 120.972 120.570 -0.058 0.000 2.193 144 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 144 I C 2.396 178.480 176.117 -0.054 0.000 1.084 144 I CA 1.300 62.578 61.300 -0.036 0.000 1.365 144 I CB -1.286 36.730 38.000 0.028 0.000 1.064 144 I HN 0.313 nan 8.210 nan 0.000 0.410 145 K N 1.690 122.065 120.400 -0.043 0.000 1.985 145 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 145 K C 1.484 178.044 176.600 -0.067 0.000 1.047 145 K CA 1.859 58.120 56.287 -0.044 0.000 0.932 145 K CB -0.283 32.201 32.500 -0.026 0.000 0.716 145 K HN 0.183 nan 8.250 nan 0.000 0.439 146 D N -1.618 118.744 120.400 -0.062 0.000 2.347 146 D HA 0.073 4.712 4.640 -0.000 0.000 0.213 146 D C 1.344 177.599 176.300 -0.074 0.000 0.985 146 D CA 1.063 55.025 54.000 -0.064 0.000 0.879 146 D CB 0.586 41.358 40.800 -0.047 0.000 0.919 146 D HN 0.471 nan 8.370 nan 0.000 0.526 147 G N -0.345 108.403 108.800 -0.087 0.000 2.759 147 G HA2 0.129 4.089 3.960 -0.000 0.000 0.197 147 G HA3 0.129 4.089 3.960 -0.000 0.000 0.197 147 G C 1.006 175.830 174.900 -0.128 0.000 1.067 147 G CA -0.167 44.874 45.100 -0.099 0.000 0.742 147 G HN 0.194 nan 8.290 nan 0.000 0.651 148 L N 1.711 122.833 121.223 -0.169 0.000 3.066 148 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 148 L C -0.326 176.312 176.870 -0.388 0.000 1.232 148 L CA 0.041 54.695 54.840 -0.309 0.000 1.031 148 L CB 1.091 42.896 42.059 -0.424 0.000 1.379 148 L HN -0.084 nan 8.230 nan 0.000 0.563 149 T N -0.744 113.689 114.554 -0.201 0.000 2.840 149 T HA 0.166 4.516 4.350 -0.000 0.000 0.287 149 T C -0.626 174.005 174.700 -0.115 0.000 0.991 149 T CA -0.488 61.534 62.100 -0.130 0.000 0.964 149 T CB 2.115 70.942 68.868 -0.069 0.000 0.954 149 T HN 0.004 nan 8.240 nan 0.000 0.438 150 D N 2.284 122.640 120.400 -0.075 0.000 2.450 150 D HA 0.289 4.928 4.640 -0.000 0.000 0.247 150 D C 1.137 177.292 176.300 -0.241 0.000 1.162 150 D CA -0.052 53.876 54.000 -0.120 0.000 0.879 150 D CB 0.701 41.478 40.800 -0.037 0.000 1.163 150 D HN 0.582 nan 8.370 nan 0.000 0.472 151 A N 3.401 125.942 122.820 -0.465 0.000 2.167 151 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 151 A C 1.237 178.439 177.584 -0.637 0.000 1.151 151 A CA 0.636 52.320 52.037 -0.587 0.000 0.735 151 A CB -0.398 18.172 19.000 -0.717 0.000 0.802 151 A HN 0.617 nan 8.150 nan 0.000 0.467 152 F N -2.908 116.995 119.950 -0.079 0.000 2.437 152 F HA 0.174 4.701 4.527 -0.000 0.000 0.288 152 F C 1.561 177.105 175.800 -0.426 0.000 1.085 152 F CA 0.475 58.353 58.000 -0.204 0.000 1.430 152 F CB -0.443 38.481 39.000 -0.126 0.000 1.120 152 F HN 0.221 nan 8.300 nan 0.000 0.556 153 Y N -0.385 119.781 120.300 -0.223 0.000 2.444 153 Y HA 0.412 4.962 4.550 -0.001 0.000 0.249 153 Y C 1.982 177.618 175.900 -0.440 0.000 1.134 153 Y CA 0.003 57.835 58.100 -0.446 0.000 1.261 153 Y CB 0.092 37.966 38.460 -0.978 0.000 1.143 153 Y HN 0.158 nan 8.280 nan 0.000 0.523 154 G N 0.107 108.783 108.800 -0.206 0.000 2.189 154 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.267 154 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.267 154 G C 0.001 174.908 174.900 0.012 0.000 0.975 154 G CA 0.735 45.779 45.100 -0.093 0.000 0.644 154 G HN 0.438 nan 8.290 nan 0.000 0.537 155 Y N -0.618 119.742 120.300 0.099 0.000 2.480 155 Y HA 0.816 5.366 4.550 -0.001 0.000 0.323 155 Y C 0.632 176.572 175.900 0.067 0.000 1.267 155 Y CA -2.808 55.348 58.100 0.094 0.000 1.336 155 Y CB 0.260 38.773 38.460 0.089 0.000 1.361 155 Y HN 0.258 nan 8.280 nan 0.000 0.518 156 H N 1.817 121.037 119.070 0.250 0.000 2.607 156 H HA 0.140 4.696 4.556 -0.000 0.000 0.367 156 H C 1.057 176.345 175.328 -0.067 0.000 1.181 156 H CA -0.129 55.963 56.048 0.073 0.000 1.402 156 H CB 1.204 31.005 29.762 0.065 0.000 1.474 156 H HN 0.792 nan 8.280 nan 0.000 0.596 157 M N 2.689 122.239 119.600 -0.084 0.000 2.149 157 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 157 M C 2.344 178.411 176.300 -0.389 0.000 1.064 157 M CA 1.445 56.721 55.300 -0.041 0.000 1.102 157 M CB -1.601 31.076 32.600 0.128 0.000 1.369 157 M HN 0.813 nan 8.290 nan 0.000 0.408 158 G N -0.140 108.290 108.800 -0.617 0.000 2.505 158 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 158 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 158 G C 1.560 175.841 174.900 -1.032 0.000 1.145 158 G CA 1.769 45.792 45.100 -1.795 0.000 0.761 158 G HN 0.420 nan 8.290 nan 0.000 0.571 159 T N 0.867 115.026 114.554 -0.657 0.000 2.746 159 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 159 T C 2.809 177.175 174.700 -0.557 0.000 1.039 159 T CA 2.308 64.076 62.100 -0.553 0.000 1.142 159 T CB -0.658 67.751 68.868 -0.764 0.000 0.866 159 T HN 0.626 nan 8.240 nan 0.000 0.444 160 T N 1.066 115.361 114.554 -0.430 0.000 2.759 160 T HA -0.070 4.279 4.350 -0.000 0.000 0.269 160 T C 2.172 176.678 174.700 -0.323 0.000 1.042 160 T CA 1.358 63.303 62.100 -0.259 0.000 1.140 160 T CB -0.535 68.280 68.868 -0.090 0.000 0.864 160 T HN 0.329 nan 8.240 nan 0.000 0.455 161 A N 1.849 124.340 122.820 -0.549 0.000 1.873 161 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 161 A C 2.468 179.865 177.584 -0.312 0.000 1.186 161 A CA 1.498 53.209 52.037 -0.543 0.000 0.616 161 A CB -0.632 17.739 19.000 -1.048 0.000 0.823 161 A HN 0.533 nan 8.150 nan 0.000 0.442 162 E N 0.517 120.529 120.200 -0.314 0.000 2.118 162 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 162 E C 1.718 178.233 176.600 -0.142 0.000 0.992 162 E CA 1.305 57.594 56.400 -0.183 0.000 0.804 162 E CB -0.450 29.147 29.700 -0.171 0.000 0.741 162 E HN 0.577 nan 8.360 nan 0.000 0.458 163 N N 0.519 119.112 118.700 -0.178 0.000 2.104 163 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 163 N C 2.026 177.517 175.510 -0.032 0.000 1.024 163 N CA 0.889 53.871 53.050 -0.113 0.000 0.853 163 N CB -0.432 37.978 38.487 -0.129 0.000 1.008 163 N HN 0.033 nan 8.380 nan 0.000 0.424 164 V N 1.375 121.274 119.914 -0.026 0.000 2.453 164 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 164 V C 2.405 178.571 176.094 0.120 0.000 1.048 164 V CA 1.470 63.821 62.300 0.085 0.000 1.049 164 V CB -0.959 30.861 31.823 -0.003 0.000 0.672 164 V HN 0.268 nan 8.190 nan 0.000 0.457 165 A N 0.609 123.442 122.820 0.020 0.000 1.849 165 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 165 A C 2.273 179.898 177.584 0.067 0.000 1.202 165 A CA 2.401 54.459 52.037 0.035 0.000 0.629 165 A CB -0.566 18.429 19.000 -0.008 0.000 0.834 165 A HN 0.548 nan 8.150 nan 0.000 0.447 166 K N -0.860 119.557 120.400 0.028 0.000 2.044 166 K HA -0.245 4.074 4.320 -0.000 0.000 0.210 166 K C 2.445 179.060 176.600 0.025 0.000 1.049 166 K CA 1.777 58.074 56.287 0.017 0.000 0.927 166 K CB -0.255 32.238 32.500 -0.011 0.000 0.713 166 K HN 0.656 nan 8.250 nan 0.000 0.443 167 Q N -0.429 119.393 119.800 0.037 0.000 2.084 167 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 167 Q C 1.112 177.068 176.000 -0.074 0.000 0.978 167 Q CA 1.524 57.317 55.803 -0.017 0.000 0.844 167 Q CB 0.029 28.775 28.738 0.014 0.000 0.898 167 Q HN 0.421 nan 8.270 nan 0.000 0.426 168 W N 0.875 122.151 121.300 -0.040 0.000 3.353 168 W HA 0.173 4.833 4.660 -0.001 0.000 0.304 168 W C -0.175 176.327 176.519 -0.027 0.000 1.273 168 W CA -0.059 57.266 57.345 -0.034 0.000 1.773 168 W CB 0.526 29.962 29.460 -0.040 0.000 1.095 168 W HN 0.147 nan 8.180 nan 0.000 0.676 169 Q N 0.570 120.449 119.800 0.131 0.000 2.439 169 Q HA -0.218 4.122 4.340 -0.000 0.000 0.325 169 Q C -0.576 175.482 176.000 0.096 0.000 1.372 169 Q CA 0.603 56.453 55.803 0.078 0.000 0.909 169 Q CB -2.366 26.395 28.738 0.039 0.000 1.167 169 Q HN 0.370 nan 8.270 nan 0.000 0.418 170 L N 1.191 122.476 121.223 0.102 0.000 2.270 170 L HA 0.282 4.622 4.340 -0.000 0.000 0.286 170 L C 1.141 178.041 176.870 0.050 0.000 1.059 170 L CA -0.493 54.392 54.840 0.075 0.000 0.839 170 L CB 0.931 43.024 42.059 0.055 0.000 1.221 170 L HN 0.262 nan 8.230 nan 0.000 0.431 171 S N 1.842 117.570 115.700 0.047 0.000 2.587 171 S HA 0.068 4.537 4.470 -0.000 0.000 0.260 171 S C 1.148 175.772 174.600 0.041 0.000 1.353 171 S CA -0.419 57.805 58.200 0.039 0.000 0.995 171 S CB 1.255 64.478 63.200 0.038 0.000 0.912 171 S HN 0.705 nan 8.310 nan 0.000 0.568 172 R N 0.933 121.455 120.500 0.038 0.000 2.081 172 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 172 R C 1.433 177.762 176.300 0.048 0.000 1.131 172 R CA 2.267 58.392 56.100 0.041 0.000 0.960 172 R CB -1.316 29.004 30.300 0.034 0.000 0.856 172 R HN 0.806 nan 8.270 nan 0.000 0.436 173 D N 0.193 120.620 120.400 0.044 0.000 2.144 173 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 173 D C 1.618 177.954 176.300 0.060 0.000 0.984 173 D CA 1.470 55.498 54.000 0.047 0.000 0.834 173 D CB -0.156 40.666 40.800 0.038 0.000 0.955 173 D HN 0.576 nan 8.370 nan 0.000 0.465 174 E N 0.709 120.946 120.200 0.063 0.000 2.106 174 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 174 E C 1.916 178.579 176.600 0.105 0.000 0.984 174 E CA 0.780 57.228 56.400 0.079 0.000 0.806 174 E CB 0.160 29.900 29.700 0.067 0.000 0.750 174 E HN 0.273 nan 8.360 nan 0.000 0.458 175 Q N 0.220 120.071 119.800 0.085 0.000 2.083 175 Q HA -0.137 4.202 4.340 -0.000 0.000 0.198 175 Q C 1.864 177.953 176.000 0.148 0.000 0.969 175 Q CA 1.374 57.236 55.803 0.097 0.000 0.838 175 Q CB 0.042 28.817 28.738 0.061 0.000 0.900 175 Q HN 0.259 nan 8.270 nan 0.000 0.436 176 D N 0.745 121.209 120.400 0.107 0.000 2.104 176 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 176 D C 1.817 178.177 176.300 0.099 0.000 0.994 176 D CA 1.450 55.505 54.000 0.093 0.000 0.830 176 D CB -0.271 40.566 40.800 0.062 0.000 0.959 176 D HN 0.266 nan 8.370 nan 0.000 0.452 177 A N 0.373 123.253 122.820 0.100 0.000 1.865 177 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 177 A C 2.203 179.846 177.584 0.098 0.000 1.191 177 A CA 1.419 53.506 52.037 0.084 0.000 0.623 177 A CB -1.200 17.851 19.000 0.084 0.000 0.826 177 A HN 0.286 nan 8.150 nan 0.000 0.444 178 F N 0.887 120.849 119.950 0.020 0.000 2.095 178 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 178 F C 2.550 178.359 175.800 0.015 0.000 1.104 178 F CA 1.394 59.405 58.000 0.019 0.000 1.232 178 F CB -0.436 38.578 39.000 0.023 0.000 0.987 178 F HN 0.267 nan 8.300 nan 0.000 0.475 179 A N -0.130 122.837 122.820 0.246 0.000 1.858 179 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 179 A C 2.303 179.891 177.584 0.006 0.000 1.190 179 A CA 2.186 54.307 52.037 0.140 0.000 0.617 179 A CB -1.430 17.656 19.000 0.144 0.000 0.827 179 A HN 0.261 nan 8.150 nan 0.000 0.443 180 V N 0.088 120.004 119.914 0.002 0.000 2.282 180 V HA -0.306 3.813 4.120 -0.000 0.000 0.249 180 V C 3.066 179.118 176.094 -0.070 0.000 1.057 180 V CA 2.149 64.432 62.300 -0.028 0.000 1.032 180 V CB -1.523 30.292 31.823 -0.012 0.000 0.645 180 V HN 0.643 nan 8.190 nan 0.000 0.447 181 A N -0.332 122.422 122.820 -0.110 0.000 1.873 181 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 181 A C 2.584 180.057 177.584 -0.186 0.000 1.193 181 A CA 2.595 54.537 52.037 -0.159 0.000 0.629 181 A CB -1.031 17.835 19.000 -0.223 0.000 0.826 181 A HN 0.518 nan 8.150 nan 0.000 0.447 182 S N -1.171 114.377 115.700 -0.254 0.000 2.383 182 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 182 S C 2.166 176.713 174.600 -0.088 0.000 1.030 182 S CA 1.670 59.759 58.200 -0.185 0.000 1.002 182 S CB -0.400 62.712 63.200 -0.146 0.000 0.829 182 S HN 0.601 nan 8.310 nan 0.000 0.467 183 Q N 1.040 120.794 119.800 -0.076 0.000 2.046 183 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 183 Q C 2.037 177.993 176.000 -0.073 0.000 0.975 183 Q CA 1.510 57.274 55.803 -0.066 0.000 0.836 183 Q CB -0.844 27.855 28.738 -0.064 0.000 0.896 183 Q HN 0.720 nan 8.270 nan 0.000 0.428 184 N N 0.671 119.326 118.700 -0.075 0.000 2.104 184 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 184 N C 1.753 177.221 175.510 -0.070 0.000 1.024 184 N CA 0.939 53.945 53.050 -0.074 0.000 0.853 184 N CB -0.006 38.441 38.487 -0.067 0.000 1.008 184 N HN 0.161 nan 8.380 nan 0.000 0.424 185 K N 0.447 120.806 120.400 -0.069 0.000 2.148 185 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 185 K C 2.020 178.618 176.600 -0.003 0.000 1.050 185 K CA 0.863 57.117 56.287 -0.054 0.000 0.942 185 K CB 0.028 32.487 32.500 -0.068 0.000 0.724 185 K HN 0.165 nan 8.250 nan 0.000 0.446 186 A N 1.228 124.063 122.820 0.026 0.000 1.930 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 186 A C 2.020 179.676 177.584 0.119 0.000 1.176 186 A CA 1.031 53.154 52.037 0.142 0.000 0.632 186 A CB -0.169 18.878 19.000 0.078 0.000 0.819 186 A HN 0.201 nan 8.150 nan 0.000 0.445 187 E N 0.177 120.351 120.200 -0.044 0.000 2.072 187 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 187 E C 2.241 178.776 176.600 -0.108 0.000 0.982 187 E CA 0.977 57.270 56.400 -0.179 0.000 0.803 187 E CB -0.174 29.354 29.700 -0.287 0.000 0.755 187 E HN 0.491 nan 8.360 nan 0.000 0.453 188 A N 1.409 124.185 122.820 -0.073 0.000 1.877 188 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 188 A C 2.409 179.951 177.584 -0.070 0.000 1.186 188 A CA 2.151 54.148 52.037 -0.068 0.000 0.620 188 A CB -0.732 18.227 19.000 -0.067 0.000 0.822 188 A HN 0.349 nan 8.150 nan 0.000 0.443 189 A N -0.968 121.803 122.820 -0.082 0.000 1.930 189 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 189 A C 2.212 179.697 177.584 -0.166 0.000 1.175 189 A CA 1.798 53.698 52.037 -0.228 0.000 0.627 189 A CB -0.570 18.160 19.000 -0.451 0.000 0.815 189 A HN 0.686 nan 8.150 nan 0.000 0.443 190 Q N -0.112 119.764 119.800 0.127 0.000 2.084 190 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 190 Q C 1.859 177.913 176.000 0.091 0.000 0.978 190 Q CA 1.671 57.630 55.803 0.260 0.000 0.844 190 Q CB -0.128 28.765 28.738 0.257 0.000 0.898 190 Q HN 0.606 nan 8.270 nan 0.000 0.426 191 K N 0.350 120.765 120.400 0.024 0.000 2.097 191 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 191 K C 1.071 177.669 176.600 -0.004 0.000 1.049 191 K CA 1.343 57.637 56.287 0.011 0.000 0.933 191 K CB 0.008 32.501 32.500 -0.013 0.000 0.717 191 K HN 0.376 nan 8.250 nan 0.000 0.442 192 D N -0.354 120.025 120.400 -0.034 0.000 2.328 192 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 192 D C 0.992 177.262 176.300 -0.050 0.000 1.066 192 D CA 0.531 54.504 54.000 -0.046 0.000 0.861 192 D CB 0.406 41.166 40.800 -0.067 0.000 0.912 192 D HN 0.373 nan 8.370 nan 0.000 0.521 193 G N 1.759 110.539 108.800 -0.034 0.000 2.143 193 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.248 193 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.248 193 G C 1.153 176.007 174.900 -0.076 0.000 0.991 193 G CA 0.004 45.090 45.100 -0.024 0.000 0.689 193 G HN 0.326 nan 8.290 nan 0.000 0.522 194 R N -1.154 119.234 120.500 -0.187 0.000 2.293 194 R HA 0.061 4.401 4.340 -0.000 0.000 0.219 194 R C 1.393 177.451 176.300 -0.404 0.000 1.091 194 R CA 1.191 57.095 56.100 -0.326 0.000 1.004 194 R CB -0.205 29.810 30.300 -0.475 0.000 0.865 194 R HN 0.497 nan 8.270 nan 0.000 0.469 195 F N -0.139 119.791 119.950 -0.033 0.000 2.695 195 F HA 0.166 4.693 4.527 -0.000 0.000 0.303 195 F C 2.056 177.801 175.800 -0.092 0.000 1.091 195 F CA -0.113 57.855 58.000 -0.053 0.000 1.300 195 F CB 0.069 39.053 39.000 -0.028 0.000 1.071 195 F HN -0.182 nan 8.300 nan 0.000 0.578 196 K N 0.741 121.175 120.400 0.056 0.000 2.097 196 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 196 K C 1.258 177.803 176.600 -0.092 0.000 1.049 196 K CA 1.901 58.188 56.287 0.000 0.000 0.933 196 K CB -0.059 32.444 32.500 0.004 0.000 0.717 196 K HN 0.107 nan 8.250 nan 0.000 0.442 197 D N 0.969 121.271 120.400 -0.164 0.000 2.097 197 D HA -0.205 4.434 4.640 -0.000 0.000 0.195 197 D C 1.902 177.782 176.300 -0.701 0.000 0.989 197 D CA 1.590 55.404 54.000 -0.310 0.000 0.827 197 D CB -0.295 40.394 40.800 -0.185 0.000 0.966 197 D HN 0.566 nan 8.370 nan 0.000 0.456 198 E N 1.031 120.696 120.200 -0.892 0.000 2.077 198 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 198 E C 0.973 177.394 176.600 -0.299 0.000 0.989 198 E CA 0.477 56.376 56.400 -0.834 0.000 0.800 198 E CB -0.272 29.203 29.700 -0.375 0.000 0.746 198 E HN 0.239 nan 8.360 nan 0.000 0.452 199 I N 1.845 122.330 120.570 -0.141 0.000 2.696 199 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 199 I C -0.180 175.918 176.117 -0.032 0.000 1.129 199 I CA -0.254 61.023 61.300 -0.039 0.000 1.410 199 I CB 1.545 39.557 38.000 0.019 0.000 1.399 199 I HN -0.026 nan 8.210 nan 0.000 0.579 200 V N 8.443 128.365 119.914 0.013 0.000 2.409 200 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 200 V C -2.313 173.830 176.094 0.082 0.000 1.017 200 V CA -2.103 60.218 62.300 0.034 0.000 0.841 200 V CB 1.713 33.559 31.823 0.038 0.000 1.003 200 V HN 0.515 nan 8.190 nan 0.000 0.426 201 P HA 0.092 nan 4.420 nan 0.000 0.265 201 P C -1.289 176.103 177.300 0.152 0.000 1.187 201 P CA 0.437 63.600 63.100 0.106 0.000 0.766 201 P CB 0.116 31.847 31.700 0.051 0.000 0.820 202 F N 3.875 123.858 119.950 0.055 0.000 2.507 202 F HA 0.437 4.963 4.527 -0.001 0.000 0.325 202 F C -0.720 175.107 175.800 0.044 0.000 1.116 202 F CA -1.145 56.861 58.000 0.011 0.000 0.930 202 F CB 0.875 39.832 39.000 -0.072 0.000 1.146 202 F HN 0.060 nan 8.300 nan 0.000 0.447 203 I N 7.550 127.585 120.570 -0.891 0.000 2.308 203 I HA 0.129 4.299 4.170 -0.000 0.000 0.293 203 I C -0.208 175.478 176.117 -0.719 0.000 1.078 203 I CA -0.484 60.462 61.300 -0.590 0.000 1.292 203 I CB 0.638 38.394 38.000 -0.405 0.000 1.423 203 I HN 0.284 nan 8.210 nan 0.000 0.493 204 V N 7.858 127.638 119.914 -0.224 0.000 2.364 204 V HA 0.034 4.154 4.120 -0.000 0.000 0.252 204 V C 1.043 177.111 176.094 -0.044 0.000 1.075 204 V CA -0.661 61.649 62.300 0.017 0.000 1.033 204 V CB -0.619 31.327 31.823 0.206 0.000 1.116 204 V HN 0.522 nan 8.190 nan 0.000 0.488 205 K N 4.456 124.808 120.400 -0.080 0.000 2.395 205 K HA 0.179 4.499 4.320 -0.000 0.000 0.283 205 K C 0.662 177.257 176.600 -0.008 0.000 1.068 205 K CA 0.257 56.511 56.287 -0.054 0.000 1.039 205 K CB 0.922 33.391 32.500 -0.053 0.000 0.924 205 K HN 0.797 nan 8.250 nan 0.000 0.468 206 G N 2.116 110.910 108.800 -0.010 0.000 2.753 206 G HA2 0.326 4.286 3.960 -0.000 0.000 0.285 206 G HA3 0.326 4.286 3.960 -0.000 0.000 0.285 206 G C 0.706 175.604 174.900 -0.003 0.000 1.344 206 G CA -0.431 44.670 45.100 0.001 0.000 1.050 206 G HN 0.521 nan 8.290 nan 0.000 0.532 207 R N -0.980 119.520 120.500 -0.000 0.000 2.197 207 R HA 0.210 4.550 4.340 -0.000 0.000 0.188 207 R C 0.661 176.959 176.300 -0.003 0.000 1.015 207 R CA 0.266 56.365 56.100 -0.001 0.000 1.132 207 R CB 0.002 30.303 30.300 0.001 0.000 1.134 207 R HN 0.356 nan 8.270 nan 0.000 0.560 208 K N 1.400 121.799 120.400 -0.002 0.000 2.969 208 K HA 0.376 4.696 4.320 -0.000 0.000 0.222 208 K C -0.557 176.040 176.600 -0.004 0.000 1.172 208 K CA 0.298 56.584 56.287 -0.003 0.000 1.192 208 K CB 1.021 33.520 32.500 -0.002 0.000 1.111 208 K HN 0.557 nan 8.250 nan 0.000 0.457 209 G N 1.143 109.940 108.800 -0.005 0.000 2.764 209 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.678 209 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.678 209 G C -1.762 173.133 174.900 -0.008 0.000 1.341 209 G CA -1.170 43.926 45.100 -0.007 0.000 0.836 209 G HN 0.098 nan 8.290 nan 0.000 0.632 210 D N 0.456 120.847 120.400 -0.015 0.000 2.210 210 D HA 0.652 5.292 4.640 -0.000 0.000 0.249 210 D C 0.499 176.788 176.300 -0.018 0.000 1.078 210 D CA 0.153 54.138 54.000 -0.024 0.000 0.875 210 D CB 1.556 42.331 40.800 -0.041 0.000 1.175 210 D HN 0.469 nan 8.370 nan 0.000 0.440 211 I N 1.348 121.912 120.570 -0.009 0.000 2.436 211 I HA 0.175 4.344 4.170 -0.000 0.000 0.289 211 I C 0.098 176.223 176.117 0.013 0.000 1.010 211 I CA -0.559 60.746 61.300 0.009 0.000 1.098 211 I CB 2.017 40.035 38.000 0.030 0.000 1.266 211 I HN 0.034 nan 8.210 nan 0.000 0.434 212 T N 5.776 120.336 114.554 0.011 0.000 2.743 212 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 212 T C -0.096 174.649 174.700 0.076 0.000 0.945 212 T CA -0.324 61.789 62.100 0.021 0.000 1.030 212 T CB 0.931 69.802 68.868 0.004 0.000 0.912 212 T HN 0.173 nan 8.240 nan 0.000 0.483 213 V N 4.620 124.630 119.914 0.161 0.000 2.398 213 V HA 0.393 4.512 4.120 -0.000 0.000 0.286 213 V C 0.318 176.525 176.094 0.188 0.000 1.026 213 V CA -0.639 61.776 62.300 0.192 0.000 0.868 213 V CB 1.469 33.486 31.823 0.324 0.000 0.982 213 V HN 1.036 nan 8.190 nan 0.000 0.443 214 D N 2.449 122.915 120.400 0.110 0.000 2.563 214 D HA 0.374 5.014 4.640 -0.000 0.000 0.256 214 D C -0.051 176.290 176.300 0.068 0.000 1.400 214 D CA 0.227 54.284 54.000 0.096 0.000 0.800 214 D CB 0.698 41.540 40.800 0.070 0.000 1.145 214 D HN 0.596 nan 8.370 nan 0.000 0.501 215 A N 0.160 123.009 122.820 0.049 0.000 2.386 215 A HA 0.529 4.848 4.320 -0.000 0.000 0.311 215 A C -0.953 176.624 177.584 -0.011 0.000 1.068 215 A CA -0.795 51.259 52.037 0.029 0.000 0.743 215 A CB 1.170 20.191 19.000 0.036 0.000 1.258 215 A HN 0.017 nan 8.150 nan 0.000 0.429 216 D N 2.347 122.720 120.400 -0.045 0.000 2.349 216 D HA 0.054 4.694 4.640 -0.000 0.000 0.266 216 D C 1.241 177.532 176.300 -0.016 0.000 1.293 216 D CA 0.404 54.360 54.000 -0.073 0.000 0.926 216 D CB 0.919 41.604 40.800 -0.193 0.000 1.090 216 D HN 0.784 nan 8.370 nan 0.000 0.502 217 E N 1.867 122.049 120.200 -0.029 0.000 2.358 217 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 217 E C 1.295 177.933 176.600 0.064 0.000 1.010 217 E CA 0.422 56.817 56.400 -0.009 0.000 0.856 217 E CB -0.171 29.490 29.700 -0.066 0.000 0.795 217 E HN 0.464 nan 8.360 nan 0.000 0.504 218 Y N 1.754 122.022 120.300 -0.053 0.000 2.439 218 Y HA 0.135 4.685 4.550 -0.001 0.000 0.292 218 Y C 0.604 176.505 175.900 0.003 0.000 1.130 218 Y CA -0.115 57.971 58.100 -0.024 0.000 1.254 218 Y CB 0.125 38.570 38.460 -0.026 0.000 1.000 218 Y HN -0.093 nan 8.280 nan 0.000 0.554 219 I N 3.377 123.950 120.570 0.004 0.000 2.710 219 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 219 I C 0.216 176.341 176.117 0.013 0.000 1.181 219 I CA 0.403 61.681 61.300 -0.037 0.000 1.430 219 I CB 0.391 38.392 38.000 0.002 0.000 1.367 219 I HN 0.102 nan 8.210 nan 0.000 0.577 220 R N 4.720 125.194 120.500 -0.043 0.000 2.338 220 R HA 0.487 4.827 4.340 -0.000 0.000 0.317 220 R C -1.111 175.251 176.300 0.103 0.000 0.968 220 R CA -0.952 55.174 56.100 0.044 0.000 0.849 220 R CB 0.770 31.032 30.300 -0.063 0.000 1.128 220 R HN 0.452 nan 8.270 nan 0.000 0.448 221 H N 1.351 120.389 119.070 -0.054 0.000 2.722 221 H HA 0.242 4.798 4.556 -0.000 0.000 0.328 221 H C 1.224 176.532 175.328 -0.033 0.000 1.067 221 H CA 0.755 56.782 56.048 -0.034 0.000 1.447 221 H CB 1.237 30.984 29.762 -0.025 0.000 1.469 221 H HN 1.013 nan 8.280 nan 0.000 0.544 222 G N 1.736 110.564 108.800 0.047 0.000 2.249 222 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.273 222 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.273 222 G C 0.453 175.355 174.900 0.005 0.000 1.036 222 G CA 0.061 45.174 45.100 0.020 0.000 0.824 222 G HN 0.947 nan 8.290 nan 0.000 0.504 223 A N 0.249 123.063 122.820 -0.009 0.000 2.546 223 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 223 A C 1.063 178.640 177.584 -0.013 0.000 1.063 223 A CA 1.411 53.438 52.037 -0.016 0.000 0.757 223 A CB 0.184 19.166 19.000 -0.030 0.000 0.991 223 A HN 2.001 nan 8.150 nan 0.000 0.503 224 T N 0.736 115.285 114.554 -0.008 0.000 2.925 224 T HA 0.445 4.794 4.350 -0.000 0.000 0.285 224 T C 0.779 175.479 174.700 -0.001 0.000 1.021 224 T CA -0.591 61.506 62.100 -0.004 0.000 1.042 224 T CB 1.038 69.905 68.868 -0.002 0.000 1.037 224 T HN 0.588 nan 8.240 nan 0.000 0.481 225 L N 1.226 122.450 121.223 0.002 0.000 2.156 225 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 225 L C 1.898 178.773 176.870 0.009 0.000 1.095 225 L CA 1.779 56.624 54.840 0.008 0.000 0.770 225 L CB -0.939 41.126 42.059 0.010 0.000 0.914 225 L HN 0.754 nan 8.230 nan 0.000 0.439 226 D N -0.722 119.682 120.400 0.006 0.000 2.123 226 D HA -0.179 4.460 4.640 -0.000 0.000 0.196 226 D C 2.364 178.667 176.300 0.005 0.000 0.992 226 D CA 1.700 55.703 54.000 0.006 0.000 0.833 226 D CB -0.152 40.650 40.800 0.004 0.000 0.954 226 D HN 0.548 nan 8.370 nan 0.000 0.455 227 S N 0.024 115.725 115.700 0.003 0.000 2.383 227 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 227 S C 2.011 176.614 174.600 0.004 0.000 1.026 227 S CA 0.849 59.050 58.200 0.001 0.000 0.981 227 S CB -0.256 62.942 63.200 -0.002 0.000 0.818 227 S HN 0.050 nan 8.310 nan 0.000 0.472 228 M N 2.711 122.316 119.600 0.008 0.000 2.086 228 M HA 0.183 4.663 4.480 -0.000 0.000 0.261 228 M C 2.165 178.476 176.300 0.019 0.000 1.067 228 M CA 1.648 56.957 55.300 0.015 0.000 1.116 228 M CB -0.927 31.685 32.600 0.020 0.000 1.348 228 M HN 0.441 nan 8.290 nan 0.000 0.407 229 A N -1.182 121.649 122.820 0.017 0.000 2.167 229 A HA -0.060 4.259 4.320 -0.000 0.000 0.214 229 A C 1.913 179.504 177.584 0.012 0.000 1.151 229 A CA 1.073 53.120 52.037 0.017 0.000 0.735 229 A CB -0.578 18.432 19.000 0.017 0.000 0.802 229 A HN 0.575 nan 8.150 nan 0.000 0.467 230 K N -0.662 119.743 120.400 0.009 0.000 2.367 230 K HA 0.302 4.621 4.320 -0.000 0.000 0.194 230 K C -0.179 176.422 176.600 0.002 0.000 1.027 230 K CA -0.202 56.088 56.287 0.005 0.000 1.075 230 K CB 0.127 32.629 32.500 0.003 0.000 0.845 230 K HN 0.387 nan 8.250 nan 0.000 0.529 231 L N 1.619 122.844 121.223 0.004 0.000 2.439 231 L HA 0.139 4.478 4.340 -0.000 0.000 0.269 231 L C 0.361 177.228 176.870 -0.004 0.000 1.179 231 L CA -0.274 54.565 54.840 -0.001 0.000 0.828 231 L CB 0.538 42.599 42.059 0.003 0.000 1.106 231 L HN -0.008 nan 8.230 nan 0.000 0.467 232 R N 2.278 122.768 120.500 -0.016 0.000 2.500 232 R HA 0.339 4.679 4.340 -0.000 0.000 0.277 232 R C -2.314 173.964 176.300 -0.037 0.000 1.026 232 R CA -1.503 54.583 56.100 -0.022 0.000 1.058 232 R CB 0.567 30.851 30.300 -0.028 0.000 1.078 232 R HN 0.320 nan 8.270 nan 0.000 0.509 233 P HA -0.008 nan 4.420 nan 0.000 0.264 233 P C -0.571 176.657 177.300 -0.119 0.000 1.193 233 P CA 0.292 63.370 63.100 -0.038 0.000 0.763 233 P CB 1.071 32.766 31.700 -0.008 0.000 0.810 234 A N 2.095 124.774 122.820 -0.235 0.000 2.030 234 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 234 A C 1.054 178.187 177.584 -0.751 0.000 1.164 234 A CA 1.020 52.722 52.037 -0.558 0.000 0.697 234 A CB -0.745 17.732 19.000 -0.873 0.000 0.827 234 A HN 0.501 nan 8.150 nan 0.000 0.457 235 F N -0.980 118.929 119.950 -0.069 0.000 2.577 235 F HA 0.256 4.783 4.527 -0.000 0.000 0.276 235 F C 0.385 176.145 175.800 -0.067 0.000 1.032 235 F CA -0.435 57.512 58.000 -0.089 0.000 1.297 235 F CB 0.344 39.263 39.000 -0.135 0.000 1.061 235 F HN 0.021 nan 8.300 nan 0.000 0.680 236 D N 0.721 121.185 120.400 0.107 0.000 2.349 236 D HA 0.190 4.830 4.640 -0.000 0.000 0.232 236 D C 0.878 177.187 176.300 0.015 0.000 1.071 236 D CA -0.077 53.946 54.000 0.039 0.000 0.832 236 D CB 1.575 42.384 40.800 0.014 0.000 1.086 236 D HN -0.238 nan 8.370 nan 0.000 0.504 237 K N 1.999 122.403 120.400 0.007 0.000 2.127 237 K HA -0.186 4.133 4.320 -0.000 0.000 0.208 237 K C 0.964 177.563 176.600 -0.001 0.000 1.047 237 K CA 1.338 57.623 56.287 -0.002 0.000 0.927 237 K CB -0.020 32.481 32.500 0.001 0.000 0.716 237 K HN 0.683 nan 8.250 nan 0.000 0.450 238 E N -0.963 119.239 120.200 0.003 0.000 2.815 238 E HA 0.269 4.619 4.350 -0.000 0.000 0.211 238 E C 0.487 177.090 176.600 0.005 0.000 1.004 238 E CA -0.427 55.975 56.400 0.003 0.000 1.173 238 E CB 0.315 30.018 29.700 0.004 0.000 1.163 238 E HN 0.099 nan 8.360 nan 0.000 0.449 239 G N -0.113 108.692 108.800 0.008 0.000 2.525 239 G HA2 0.171 4.131 3.960 -0.000 0.000 0.287 239 G HA3 0.171 4.131 3.960 -0.000 0.000 0.287 239 G C 0.238 175.150 174.900 0.020 0.000 1.350 239 G CA -0.046 45.062 45.100 0.014 0.000 1.039 239 G HN 0.128 nan 8.290 nan 0.000 0.513 240 T N -1.491 113.080 114.554 0.029 0.000 2.986 240 T HA 0.232 4.582 4.350 -0.000 0.000 0.264 240 T C 0.390 175.128 174.700 0.063 0.000 0.964 240 T CA -0.095 62.028 62.100 0.037 0.000 0.895 240 T CB 0.125 69.009 68.868 0.027 0.000 1.163 240 T HN 0.155 nan 8.240 nan 0.000 0.517 241 V N 3.601 123.572 119.914 0.095 0.000 2.498 241 V HA 0.563 4.683 4.120 -0.000 0.000 0.279 241 V C 0.656 176.850 176.094 0.168 0.000 1.048 241 V CA -0.296 62.108 62.300 0.174 0.000 0.967 241 V CB 1.153 33.123 31.823 0.246 0.000 0.988 241 V HN 0.598 nan 8.190 nan 0.000 0.473 242 T N 1.546 116.191 114.554 0.150 0.000 2.831 242 T HA 0.677 5.026 4.350 -0.000 0.000 0.287 242 T C 1.011 175.766 174.700 0.091 0.000 1.070 242 T CA -0.036 62.104 62.100 0.067 0.000 1.010 242 T CB 1.878 70.769 68.868 0.039 0.000 1.264 242 T HN 0.595 nan 8.240 nan 0.000 0.532 243 A N 0.035 122.870 122.820 0.025 0.000 1.969 243 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 243 A C 2.257 179.887 177.584 0.076 0.000 1.169 243 A CA 1.762 53.828 52.037 0.048 0.000 0.635 243 A CB -1.535 17.475 19.000 0.017 0.000 0.810 243 A HN 1.125 nan 8.150 nan 0.000 0.445 244 G N 0.500 109.334 108.800 0.057 0.000 2.464 244 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 244 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 244 G C 0.919 175.865 174.900 0.077 0.000 1.138 244 G CA 0.977 46.107 45.100 0.048 0.000 0.793 244 G HN 0.751 nan 8.290 nan 0.000 0.539 245 N N -0.036 118.728 118.700 0.108 0.000 2.275 245 N HA 0.500 5.240 4.740 -0.000 0.000 0.236 245 N C 0.061 175.666 175.510 0.159 0.000 1.154 245 N CA 0.040 53.172 53.050 0.137 0.000 0.866 245 N CB 0.565 39.133 38.487 0.136 0.000 1.093 245 N HN 0.252 nan 8.380 nan 0.000 0.515 246 A N -0.109 122.795 122.820 0.139 0.000 2.384 246 A HA 0.767 5.087 4.320 -0.000 0.000 0.312 246 A C 0.222 177.775 177.584 -0.053 0.000 1.113 246 A CA -0.554 51.511 52.037 0.047 0.000 0.779 246 A CB 0.877 20.023 19.000 0.243 0.000 1.307 246 A HN 0.344 nan 8.150 nan 0.000 0.436 247 S N 0.088 115.630 115.700 -0.264 0.000 2.626 247 S HA 0.643 5.113 4.470 -0.000 0.000 0.257 247 S C 0.601 175.201 174.600 0.001 0.000 1.288 247 S CA 0.039 58.181 58.200 -0.096 0.000 0.980 247 S CB 0.714 63.805 63.200 -0.181 0.000 0.975 247 S HN 1.551 nan 8.310 nan 0.000 0.577 248 G N -0.950 107.838 108.800 -0.019 0.000 2.705 248 G HA2 0.602 4.562 3.960 -0.000 0.000 0.299 248 G HA3 0.602 4.562 3.960 -0.000 0.000 0.299 248 G C -1.083 173.661 174.900 -0.259 0.000 1.315 248 G CA -1.314 43.685 45.100 -0.169 0.000 1.045 248 G HN 0.708 nan 8.290 nan 0.000 0.517 249 L N 1.150 122.171 121.223 -0.337 0.000 2.257 249 L HA 0.425 4.765 4.340 -0.000 0.000 0.290 249 L C -0.427 176.269 176.870 -0.290 0.000 1.044 249 L CA -0.497 54.083 54.840 -0.433 0.000 0.810 249 L CB 0.798 42.305 42.059 -0.920 0.000 1.193 249 L HN 0.449 nan 8.230 nan 0.000 0.425 250 N N 1.106 119.684 118.700 -0.203 0.000 2.774 250 N HA 0.518 5.258 4.740 -0.000 0.000 0.264 250 N C -1.683 173.818 175.510 -0.016 0.000 1.415 250 N CA -0.906 52.076 53.050 -0.113 0.000 0.815 250 N CB 1.725 40.084 38.487 -0.214 0.000 1.514 250 N HN 0.358 nan 8.380 nan 0.000 0.523 251 D N -0.746 119.683 120.400 0.048 0.000 2.350 251 D HA 0.799 5.439 4.640 -0.000 0.000 0.238 251 D C -0.098 176.274 176.300 0.120 0.000 0.989 251 D CA -0.283 53.781 54.000 0.106 0.000 0.921 251 D CB 1.838 42.778 40.800 0.234 0.000 1.297 251 D HN 0.665 nan 8.370 nan 0.000 0.490 252 G N -1.157 107.652 108.800 0.016 0.000 2.340 252 G HA2 0.602 4.562 3.960 -0.000 0.000 0.300 252 G HA3 0.602 4.562 3.960 -0.000 0.000 0.300 252 G C -2.013 172.821 174.900 -0.110 0.000 1.488 252 G CA -0.235 44.852 45.100 -0.022 0.000 0.878 252 G HN 0.612 nan 8.290 nan 0.000 0.618 253 A N -0.844 121.903 122.820 -0.122 0.000 2.520 253 A HA 1.125 5.445 4.320 -0.000 0.000 0.298 253 A C -0.215 177.330 177.584 -0.065 0.000 1.051 253 A CA 0.332 52.301 52.037 -0.115 0.000 0.690 253 A CB 1.574 20.470 19.000 -0.173 0.000 1.281 253 A HN 2.606 nan 8.150 nan 0.000 0.402 254 A N 0.299 123.093 122.820 -0.044 0.000 2.572 254 A HA 1.055 5.375 4.320 -0.000 0.000 0.295 254 A C -0.469 177.105 177.584 -0.016 0.000 1.072 254 A CA 0.030 52.060 52.037 -0.011 0.000 0.691 254 A CB 1.398 20.407 19.000 0.013 0.000 1.291 254 A HN 2.719 nan 8.150 nan 0.000 0.404 255 A N -0.256 122.568 122.820 0.007 0.000 2.610 255 A HA 0.984 5.304 4.320 -0.000 0.000 0.291 255 A C -0.671 176.925 177.584 0.021 0.000 1.086 255 A CA 0.034 52.068 52.037 -0.005 0.000 0.677 255 A CB 0.924 19.912 19.000 -0.019 0.000 1.278 255 A HN 2.619 nan 8.150 nan 0.000 0.414 256 A N 0.378 123.198 122.820 -0.001 0.000 2.414 256 A HA 0.741 5.061 4.320 -0.000 0.000 0.306 256 A C -1.184 176.394 177.584 -0.010 0.000 1.054 256 A CA -0.392 51.648 52.037 0.005 0.000 0.724 256 A CB 1.257 20.254 19.000 -0.006 0.000 1.267 256 A HN 1.509 nan 8.150 nan 0.000 0.418 257 L N 3.770 124.992 121.223 -0.001 0.000 2.265 257 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 257 L C -1.388 175.476 176.870 -0.010 0.000 1.033 257 L CA -0.776 54.060 54.840 -0.006 0.000 0.814 257 L CB 0.627 42.689 42.059 0.005 0.000 1.203 257 L HN 0.540 nan 8.230 nan 0.000 0.423 258 L N 6.381 127.594 121.223 -0.016 0.000 2.331 258 L HA 0.659 4.999 4.340 -0.000 0.000 0.275 258 L C -0.002 176.864 176.870 -0.007 0.000 1.022 258 L CA -0.433 54.398 54.840 -0.014 0.000 0.812 258 L CB 1.381 43.426 42.059 -0.023 0.000 1.257 258 L HN 0.788 nan 8.230 nan 0.000 0.435 259 M N -0.010 119.589 119.600 -0.003 0.000 2.732 259 M HA 0.490 4.969 4.480 -0.000 0.000 0.272 259 M C -0.313 175.990 176.300 0.005 0.000 1.203 259 M CA -0.732 54.569 55.300 0.002 0.000 0.841 259 M CB 2.014 34.616 32.600 0.003 0.000 1.685 259 M HN 0.444 nan 8.290 nan 0.000 0.492 260 S N -0.357 115.348 115.700 0.008 0.000 2.569 260 S HA 0.072 4.541 4.470 -0.000 0.000 0.274 260 S C 0.670 175.276 174.600 0.010 0.000 1.353 260 S CA 0.458 58.665 58.200 0.011 0.000 1.023 260 S CB 1.004 64.212 63.200 0.012 0.000 0.876 260 S HN 0.962 nan 8.310 nan 0.000 0.540 261 E N 1.377 121.584 120.200 0.013 0.000 2.110 261 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 261 E C 2.155 178.762 176.600 0.011 0.000 0.988 261 E CA 1.083 57.491 56.400 0.013 0.000 0.804 261 E CB -0.557 29.153 29.700 0.017 0.000 0.745 261 E HN 0.839 nan 8.360 nan 0.000 0.458 262 A N 1.109 123.937 122.820 0.012 0.000 1.877 262 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 262 A C 2.044 179.634 177.584 0.009 0.000 1.186 262 A CA 1.867 53.910 52.037 0.011 0.000 0.620 262 A CB -0.685 18.322 19.000 0.011 0.000 0.822 262 A HN 0.407 nan 8.150 nan 0.000 0.443 263 E N 0.259 120.464 120.200 0.009 0.000 2.058 263 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 263 E C 2.002 178.607 176.600 0.007 0.000 0.997 263 E CA 1.818 58.223 56.400 0.008 0.000 0.801 263 E CB -0.466 29.239 29.700 0.008 0.000 0.746 263 E HN 0.472 nan 8.360 nan 0.000 0.450 264 A N 0.272 123.096 122.820 0.007 0.000 1.892 264 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 264 A C 2.509 180.096 177.584 0.006 0.000 1.188 264 A CA 2.293 54.333 52.037 0.005 0.000 0.631 264 A CB -1.327 17.676 19.000 0.004 0.000 0.822 264 A HN 0.378 nan 8.150 nan 0.000 0.447 265 S N -0.844 114.860 115.700 0.007 0.000 2.368 265 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 265 S C 2.144 176.748 174.600 0.007 0.000 1.030 265 S CA 1.497 59.702 58.200 0.007 0.000 0.999 265 S CB -0.349 62.855 63.200 0.008 0.000 0.844 265 S HN 0.614 nan 8.310 nan 0.000 0.459 266 R N 0.191 120.695 120.500 0.007 0.000 2.159 266 R HA 0.039 4.379 4.340 -0.000 0.000 0.237 266 R C 2.191 178.495 176.300 0.007 0.000 1.131 266 R CA 1.254 57.358 56.100 0.007 0.000 0.982 266 R CB -0.174 30.131 30.300 0.007 0.000 0.868 266 R HN 0.363 nan 8.270 nan 0.000 0.453 267 R N -0.571 119.933 120.500 0.007 0.000 2.317 267 R HA 0.104 4.444 4.340 -0.000 0.000 0.208 267 R C 0.823 177.127 176.300 0.007 0.000 0.914 267 R CA 0.484 56.589 56.100 0.007 0.000 1.060 267 R CB 0.705 31.009 30.300 0.007 0.000 1.015 267 R HN 0.333 nan 8.270 nan 0.000 0.498 268 G N 1.717 110.521 108.800 0.006 0.000 2.160 268 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.251 268 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.251 268 G C 0.130 175.033 174.900 0.006 0.000 1.008 268 G CA -0.003 45.101 45.100 0.006 0.000 0.724 268 G HN 0.240 nan 8.290 nan 0.000 0.514 269 I N 0.040 120.613 120.570 0.005 0.000 2.532 269 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 269 I C 0.633 176.751 176.117 0.001 0.000 1.014 269 I CA -0.522 60.780 61.300 0.004 0.000 1.340 269 I CB 1.449 39.451 38.000 0.004 0.000 1.422 269 I HN -0.019 nan 8.210 nan 0.000 0.528 270 Q N 6.877 126.676 119.800 -0.002 0.000 2.465 270 Q HA 0.366 4.706 4.340 -0.000 0.000 0.237 270 Q C -2.374 173.614 176.000 -0.020 0.000 1.051 270 Q CA -1.815 53.983 55.803 -0.008 0.000 0.874 270 Q CB 1.191 29.925 28.738 -0.007 0.000 1.207 270 Q HN 0.286 nan 8.270 nan 0.000 0.508 271 P HA -0.027 nan 4.420 nan 0.000 0.267 271 P C 0.603 177.870 177.300 -0.056 0.000 1.200 271 P CA -0.374 62.707 63.100 -0.031 0.000 0.772 271 P CB 0.768 32.459 31.700 -0.016 0.000 0.855 272 L N 0.970 122.140 121.223 -0.088 0.000 2.395 272 L HA 0.252 4.592 4.340 -0.000 0.000 0.218 272 L C 1.289 178.110 176.870 -0.082 0.000 1.130 272 L CA 1.210 55.966 54.840 -0.140 0.000 0.826 272 L CB -1.625 40.288 42.059 -0.243 0.000 0.941 272 L HN 0.705 nan 8.230 nan 0.000 0.451 273 G N -1.015 107.761 108.800 -0.040 0.000 2.328 273 G HA2 0.228 4.188 3.960 -0.000 0.000 0.299 273 G HA3 0.228 4.188 3.960 -0.000 0.000 0.299 273 G C -1.282 173.628 174.900 0.017 0.000 1.435 273 G CA -0.967 44.133 45.100 -0.000 0.000 0.865 273 G HN -0.015 nan 8.290 nan 0.000 0.601 274 R N -0.027 120.500 120.500 0.045 0.000 2.460 274 R HA 0.661 5.000 4.340 -0.000 0.000 0.303 274 R C -0.217 176.118 176.300 0.057 0.000 0.968 274 R CA -0.895 55.234 56.100 0.048 0.000 0.889 274 R CB 0.870 31.207 30.300 0.060 0.000 1.123 274 R HN 0.410 nan 8.270 nan 0.000 0.455 275 I N 6.117 126.712 120.570 0.041 0.000 2.347 275 I HA -0.019 4.151 4.170 -0.000 0.000 0.294 275 I C 1.456 177.588 176.117 0.025 0.000 1.090 275 I CA -0.129 61.196 61.300 0.041 0.000 1.314 275 I CB 1.433 39.456 38.000 0.040 0.000 1.423 275 I HN 0.597 nan 8.210 nan 0.000 0.503 276 V N 4.728 124.628 119.914 -0.023 0.000 2.788 276 V HA 0.051 4.171 4.120 -0.000 0.000 0.251 276 V C 0.833 176.840 176.094 -0.146 0.000 1.068 276 V CA 1.667 63.903 62.300 -0.107 0.000 1.090 276 V CB 0.075 31.814 31.823 -0.140 0.000 0.710 276 V HN 0.849 nan 8.190 nan 0.000 0.467 277 S N -1.150 114.478 115.700 -0.119 0.000 2.655 277 S HA 0.589 5.059 4.470 -0.000 0.000 0.266 277 S C -1.355 173.294 174.600 0.083 0.000 1.149 277 S CA -0.262 57.896 58.200 -0.070 0.000 0.818 277 S CB 1.216 64.275 63.200 -0.236 0.000 1.130 277 S HN 1.398 nan 8.310 nan 0.000 0.476 278 W N -0.037 121.217 121.300 -0.077 0.000 3.059 278 W HA 0.804 5.464 4.660 -0.001 0.000 0.329 278 W C -1.828 174.677 176.519 -0.025 0.000 1.246 278 W CA -0.707 56.614 57.345 -0.038 0.000 1.190 278 W CB 0.812 30.261 29.460 -0.019 0.000 1.423 278 W HN 1.592 nan 8.180 nan 0.000 0.571 279 A N 1.104 123.757 122.820 -0.277 0.000 2.601 279 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 279 A C -1.643 175.892 177.584 -0.082 0.000 1.075 279 A CA -0.380 51.321 52.037 -0.561 0.000 0.671 279 A CB 1.580 20.375 19.000 -0.342 0.000 1.277 279 A HN 0.900 nan 8.150 nan 0.000 0.417 280 T N 0.165 114.655 114.554 -0.106 0.000 3.032 280 T HA 0.626 4.975 4.350 -0.000 0.000 0.312 280 T C -1.724 172.989 174.700 0.022 0.000 1.078 280 T CA -0.213 61.945 62.100 0.096 0.000 1.028 280 T CB 1.031 70.070 68.868 0.286 0.000 1.091 280 T HN 1.396 nan 8.240 nan 0.000 0.457 281 V N 2.981 122.918 119.914 0.038 0.000 3.012 281 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 281 V C 0.698 176.816 176.094 0.041 0.000 1.166 281 V CA -0.833 61.480 62.300 0.021 0.000 0.974 281 V CB 2.235 34.057 31.823 -0.001 0.000 1.040 281 V HN 1.061 nan 8.190 nan 0.000 0.428 282 G N 0.873 109.693 108.800 0.034 0.000 2.437 282 G HA2 0.801 4.761 3.960 -0.000 0.000 0.319 282 G HA3 0.801 4.761 3.960 -0.000 0.000 0.319 282 G C -0.613 174.306 174.900 0.031 0.000 1.158 282 G CA -0.120 45.004 45.100 0.040 0.000 0.899 282 G HN 1.360 nan 8.290 nan 0.000 0.502 283 V N -2.076 117.861 119.914 0.038 0.000 3.181 283 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 283 V C -0.796 175.320 176.094 0.037 0.000 1.310 283 V CA -1.222 61.099 62.300 0.035 0.000 1.067 283 V CB 1.656 33.505 31.823 0.043 0.000 1.081 283 V HN 0.604 nan 8.190 nan 0.000 0.453 284 D N 1.545 121.965 120.400 0.033 0.000 2.450 284 D HA 0.247 4.887 4.640 -0.000 0.000 0.247 284 D C -1.681 174.652 176.300 0.056 0.000 1.162 284 D CA -1.126 52.895 54.000 0.034 0.000 0.879 284 D CB 1.929 42.743 40.800 0.022 0.000 1.163 284 D HN 0.413 nan 8.370 nan 0.000 0.472 285 P HA -0.151 nan 4.420 nan 0.000 0.216 285 P C 1.096 178.443 177.300 0.078 0.000 1.150 285 P CA 1.397 64.594 63.100 0.163 0.000 0.837 285 P CB 0.240 32.154 31.700 0.358 0.000 0.786 286 K N -0.366 120.006 120.400 -0.046 0.000 2.103 286 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 286 K C 1.092 177.670 176.600 -0.037 0.000 1.048 286 K CA 1.674 57.885 56.287 -0.128 0.000 0.930 286 K CB -0.501 31.850 32.500 -0.249 0.000 0.716 286 K HN 0.180 nan 8.250 nan 0.000 0.444 287 V N -0.399 119.511 119.914 -0.008 0.000 2.802 287 V HA 0.136 4.256 4.120 -0.000 0.000 0.350 287 V C 1.108 177.219 176.094 0.028 0.000 1.233 287 V CA -0.475 61.831 62.300 0.009 0.000 1.337 287 V CB -0.092 31.755 31.823 0.041 0.000 1.497 287 V HN 0.182 nan 8.190 nan 0.000 0.616 288 M N 0.733 120.353 119.600 0.035 0.000 2.260 288 M HA 0.079 4.559 4.480 -0.000 0.000 0.261 288 M C 1.773 178.100 176.300 0.046 0.000 1.066 288 M CA 2.599 57.931 55.300 0.054 0.000 1.082 288 M CB -1.271 31.373 32.600 0.074 0.000 1.388 288 M HN 0.326 nan 8.290 nan 0.000 0.419 289 G N 0.170 108.983 108.800 0.022 0.000 2.479 289 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 289 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 289 G C 1.619 176.509 174.900 -0.017 0.000 1.115 289 G CA 1.331 46.436 45.100 0.008 0.000 0.757 289 G HN 0.721 nan 8.290 nan 0.000 0.560 290 T N -1.597 112.956 114.554 -0.001 0.000 3.085 290 T HA 0.190 4.540 4.350 -0.000 0.000 0.263 290 T C 2.374 177.084 174.700 0.016 0.000 1.127 290 T CA 1.162 63.263 62.100 0.002 0.000 1.103 290 T CB -0.247 68.665 68.868 0.075 0.000 0.921 290 T HN 0.250 nan 8.240 nan 0.000 0.510 291 G N 3.150 111.970 108.800 0.033 0.000 2.783 291 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.225 291 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.225 291 G C -0.469 174.457 174.900 0.044 0.000 1.191 291 G CA 1.291 46.419 45.100 0.047 0.000 0.774 291 G HN 0.491 nan 8.290 nan 0.000 0.632 292 P HA -0.051 nan 4.420 nan 0.000 0.220 292 P C 1.818 179.133 177.300 0.024 0.000 1.144 292 P CA 0.774 63.912 63.100 0.064 0.000 0.800 292 P CB -0.102 31.654 31.700 0.094 0.000 0.772 293 I N 0.771 121.330 120.570 -0.018 0.000 2.090 293 I HA -0.142 4.028 4.170 -0.000 0.000 0.236 293 I C -0.307 175.791 176.117 -0.031 0.000 1.064 293 I CA 1.866 63.131 61.300 -0.058 0.000 1.324 293 I CB -2.175 35.798 38.000 -0.045 0.000 1.044 293 I HN 0.034 nan 8.210 nan 0.000 0.399 294 P HA -0.163 nan 4.420 nan 0.000 0.216 294 P C 1.411 178.707 177.300 -0.007 0.000 1.153 294 P CA 2.096 65.192 63.100 -0.006 0.000 0.848 294 P CB -0.033 31.669 31.700 0.003 0.000 0.787 295 A N 0.252 123.080 122.820 0.012 0.000 1.873 295 A HA -0.130 4.189 4.320 -0.000 0.000 0.215 295 A C 2.511 180.111 177.584 0.026 0.000 1.186 295 A CA 2.200 54.248 52.037 0.018 0.000 0.616 295 A CB -1.552 17.481 19.000 0.055 0.000 0.823 295 A HN 0.168 nan 8.150 nan 0.000 0.442 296 S N -0.268 115.469 115.700 0.061 0.000 2.359 296 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 296 S C 2.077 176.712 174.600 0.058 0.000 1.035 296 S CA 1.543 59.806 58.200 0.106 0.000 1.018 296 S CB -0.376 62.931 63.200 0.177 0.000 0.876 296 S HN 0.586 nan 8.310 nan 0.000 0.448 297 R N 1.190 121.696 120.500 0.010 0.000 2.094 297 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 297 R C 2.468 178.758 176.300 -0.016 0.000 1.137 297 R CA 1.227 57.325 56.100 -0.003 0.000 0.943 297 R CB -0.296 29.989 30.300 -0.025 0.000 0.850 297 R HN 0.137 nan 8.270 nan 0.000 0.433 298 K N 0.842 121.218 120.400 -0.040 0.000 2.020 298 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 298 K C 2.012 178.546 176.600 -0.109 0.000 1.050 298 K CA 1.962 58.200 56.287 -0.081 0.000 0.929 298 K CB -0.535 31.903 32.500 -0.104 0.000 0.714 298 K HN 0.204 nan 8.250 nan 0.000 0.443 299 A N 1.306 124.069 122.820 -0.096 0.000 1.892 299 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 299 A C 2.506 180.012 177.584 -0.130 0.000 1.188 299 A CA 1.792 53.757 52.037 -0.119 0.000 0.631 299 A CB -0.738 18.238 19.000 -0.040 0.000 0.822 299 A HN 0.331 nan 8.150 nan 0.000 0.447 300 L N -0.988 120.211 121.223 -0.039 0.000 2.012 300 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 300 L C 2.702 179.549 176.870 -0.038 0.000 1.073 300 L CA 1.960 56.804 54.840 0.007 0.000 0.748 300 L CB -0.544 41.585 42.059 0.116 0.000 0.891 300 L HN 0.648 nan 8.230 nan 0.000 0.431 301 E N 0.409 120.584 120.200 -0.041 0.000 2.058 301 E HA -0.265 4.084 4.350 -0.000 0.000 0.194 301 E C 2.342 178.888 176.600 -0.089 0.000 0.997 301 E CA 1.373 57.745 56.400 -0.047 0.000 0.801 301 E CB 0.059 29.729 29.700 -0.051 0.000 0.746 301 E HN 0.322 nan 8.360 nan 0.000 0.450 302 R N -0.394 120.022 120.500 -0.140 0.000 2.115 302 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 302 R C 2.222 178.398 176.300 -0.206 0.000 1.111 302 R CA 1.034 57.034 56.100 -0.167 0.000 0.976 302 R CB -0.108 30.064 30.300 -0.213 0.000 0.870 302 R HN 0.187 nan 8.270 nan 0.000 0.445 303 A N -0.244 122.387 122.820 -0.315 0.000 2.119 303 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 303 A C 1.428 178.790 177.584 -0.371 0.000 1.152 303 A CA 0.908 52.623 52.037 -0.537 0.000 0.708 303 A CB -0.155 18.166 19.000 -1.132 0.000 0.805 303 A HN 0.432 nan 8.150 nan 0.000 0.460 304 G N -2.851 105.867 108.800 -0.137 0.000 2.149 304 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 304 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 304 G C -0.319 174.736 174.900 0.258 0.000 1.018 304 G CA 0.238 45.367 45.100 0.049 0.000 0.728 304 G HN 0.365 nan 8.290 nan 0.000 0.508 305 W N 0.148 121.461 121.300 0.021 0.000 2.647 305 W HA 0.753 5.412 4.660 -0.001 0.000 0.353 305 W C 0.531 177.070 176.519 0.034 0.000 1.080 305 W CA -1.722 55.641 57.345 0.030 0.000 1.208 305 W CB 0.974 30.457 29.460 0.040 0.000 1.396 305 W HN -0.003 nan 8.180 nan 0.000 0.573 306 K N 1.182 121.742 120.400 0.267 0.000 2.139 306 K HA 0.386 4.706 4.320 -0.000 0.000 0.243 306 K C 1.229 177.939 176.600 0.182 0.000 0.983 306 K CA -0.813 55.573 56.287 0.166 0.000 0.890 306 K CB 1.829 34.390 32.500 0.101 0.000 1.090 306 K HN 0.275 nan 8.250 nan 0.000 0.445 307 I N 1.048 121.711 120.570 0.154 0.000 2.208 307 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 307 I C 2.096 178.322 176.117 0.182 0.000 1.097 307 I CA 1.744 63.163 61.300 0.197 0.000 1.363 307 I CB -0.330 37.755 38.000 0.143 0.000 1.051 307 I HN 0.926 nan 8.210 nan 0.000 0.413 308 G N -0.112 108.757 108.800 0.116 0.000 2.498 308 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 308 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 308 G C 1.169 176.085 174.900 0.026 0.000 1.119 308 G CA 0.630 45.775 45.100 0.075 0.000 0.766 308 G HN 0.317 nan 8.290 nan 0.000 0.552 309 D N 0.284 120.688 120.400 0.006 0.000 2.224 309 D HA 0.005 4.644 4.640 -0.000 0.000 0.205 309 D C 1.358 177.552 176.300 -0.177 0.000 0.965 309 D CA 0.083 54.010 54.000 -0.122 0.000 0.852 309 D CB -0.018 40.653 40.800 -0.215 0.000 0.947 309 D HN 0.242 nan 8.370 nan 0.000 0.494 310 L N 1.941 123.132 121.223 -0.053 0.000 2.513 310 L HA -0.015 4.324 4.340 -0.000 0.000 0.272 310 L C 1.251 178.079 176.870 -0.069 0.000 1.187 310 L CA 0.038 54.851 54.840 -0.044 0.000 0.895 310 L CB 0.655 42.773 42.059 0.098 0.000 1.147 310 L HN -0.140 nan 8.230 nan 0.000 0.483 311 D N 2.519 122.856 120.400 -0.105 0.000 2.277 311 D HA 0.144 4.784 4.640 -0.000 0.000 0.209 311 D C 0.060 176.310 176.300 -0.084 0.000 0.970 311 D CA 0.782 54.728 54.000 -0.090 0.000 0.874 311 D CB 0.786 41.526 40.800 -0.099 0.000 0.982 311 D HN 0.192 nan 8.370 nan 0.000 0.504 312 L N 0.386 121.556 121.223 -0.087 0.000 2.434 312 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 312 L C -1.576 175.205 176.870 -0.148 0.000 0.983 312 L CA -0.715 54.062 54.840 -0.106 0.000 0.820 312 L CB 2.671 44.687 42.059 -0.071 0.000 1.361 312 L HN -0.336 nan 8.230 nan 0.000 0.410 313 V N 2.563 122.335 119.914 -0.237 0.000 2.888 313 V HA 0.608 4.727 4.120 -0.000 0.000 0.309 313 V C -1.215 174.722 176.094 -0.263 0.000 1.114 313 V CA -0.668 61.415 62.300 -0.362 0.000 0.940 313 V CB 2.232 33.527 31.823 -0.880 0.000 1.021 313 V HN 0.660 nan 8.190 nan 0.000 0.426 314 E N 2.846 122.940 120.200 -0.176 0.000 2.267 314 E HA 0.644 4.994 4.350 -0.000 0.000 0.248 314 E C -0.699 175.877 176.600 -0.040 0.000 0.899 314 E CA -0.285 56.071 56.400 -0.073 0.000 0.764 314 E CB 1.983 31.680 29.700 -0.004 0.000 1.227 314 E HN 0.795 nan 8.360 nan 0.000 0.421 315 A N 3.956 126.769 122.820 -0.011 0.000 2.293 315 A HA 0.331 4.651 4.320 -0.000 0.000 0.312 315 A C 0.108 177.740 177.584 0.081 0.000 1.309 315 A CA -0.800 51.290 52.037 0.088 0.000 0.839 315 A CB 0.260 19.392 19.000 0.220 0.000 1.155 315 A HN 0.446 nan 8.150 nan 0.000 0.501 316 N N 1.970 120.702 118.700 0.053 0.000 2.217 316 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 316 N C -0.041 175.448 175.510 -0.034 0.000 1.290 316 N CA 0.881 53.928 53.050 -0.004 0.000 0.831 316 N CB 0.324 38.795 38.487 -0.026 0.000 1.057 316 N HN 0.638 nan 8.380 nan 0.000 0.481 317 E N 2.746 122.912 120.200 -0.056 0.000 1.892 317 E HA 0.152 4.501 4.350 -0.000 0.000 0.271 317 E C 0.552 177.026 176.600 -0.210 0.000 1.146 317 E CA -0.412 55.963 56.400 -0.041 0.000 1.096 317 E CB 0.158 29.915 29.700 0.095 0.000 1.155 317 E HN 0.668 nan 8.360 nan 0.000 0.458 318 A N 2.859 125.541 122.820 -0.231 0.000 1.855 318 A HA -0.036 4.283 4.320 -0.000 0.000 0.215 318 A C 0.361 177.591 177.584 -0.590 0.000 1.191 318 A CA 1.149 52.965 52.037 -0.369 0.000 0.613 318 A CB 0.135 19.108 19.000 -0.046 0.000 0.829 318 A HN 0.408 nan 8.150 nan 0.000 0.442 319 F N -4.351 115.560 119.950 -0.066 0.000 2.601 319 F HA 0.578 5.105 4.527 -0.001 0.000 0.309 319 F C 1.050 176.775 175.800 -0.125 0.000 1.089 319 F CA -0.450 57.523 58.000 -0.046 0.000 0.940 319 F CB 1.604 40.572 39.000 -0.053 0.000 1.273 319 F HN 0.099 nan 8.300 nan 0.000 0.450 320 A N 1.707 124.561 122.820 0.058 0.000 1.883 320 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 320 A C 2.264 179.689 177.584 -0.265 0.000 1.186 320 A CA 2.340 54.273 52.037 -0.172 0.000 0.624 320 A CB -1.199 17.810 19.000 0.016 0.000 0.822 320 A HN 0.963 nan 8.150 nan 0.000 0.444 321 A N 0.265 123.038 122.820 -0.079 0.000 1.884 321 A HA -0.323 3.996 4.320 -0.000 0.000 0.219 321 A C 2.168 179.631 177.584 -0.202 0.000 1.197 321 A CA 2.741 54.709 52.037 -0.115 0.000 0.637 321 A CB -0.848 18.113 19.000 -0.065 0.000 0.827 321 A HN 0.782 nan 8.150 nan 0.000 0.450 322 Q N -0.161 119.554 119.800 -0.141 0.000 2.079 322 Q HA 0.130 4.470 4.340 -0.000 0.000 0.200 322 Q C 1.939 177.782 176.000 -0.261 0.000 0.974 322 Q CA 2.215 57.910 55.803 -0.181 0.000 0.840 322 Q CB -1.046 27.657 28.738 -0.058 0.000 0.898 322 Q HN 0.522 nan 8.270 nan 0.000 0.430 323 A N 0.688 123.327 122.820 -0.301 0.000 1.883 323 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 323 A C 2.406 179.755 177.584 -0.392 0.000 1.186 323 A CA 1.537 53.365 52.037 -0.347 0.000 0.624 323 A CB -1.263 17.431 19.000 -0.509 0.000 0.822 323 A HN 0.644 nan 8.150 nan 0.000 0.444 324 C N -0.921 118.057 119.300 -0.537 0.000 2.413 324 C HA 0.021 4.481 4.460 -0.000 0.000 0.276 324 C C 3.308 178.076 174.990 -0.370 0.000 1.248 324 C CA 0.769 59.587 59.018 -0.334 0.000 1.742 324 C CB -1.505 26.080 27.740 -0.257 0.000 2.017 324 C HN 0.707 nan 8.230 nan 0.000 0.481 325 A N 0.404 122.882 122.820 -0.570 0.000 1.902 325 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 325 A C 2.298 179.319 177.584 -0.938 0.000 1.181 325 A CA 2.185 53.532 52.037 -1.149 0.000 0.623 325 A CB -0.735 17.404 19.000 -1.434 0.000 0.818 325 A HN 0.378 nan 8.150 nan 0.000 0.443 326 V N 1.069 120.681 119.914 -0.504 0.000 2.261 326 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 326 V C 2.322 178.243 176.094 -0.287 0.000 1.047 326 V CA 2.220 64.336 62.300 -0.305 0.000 1.015 326 V CB -0.995 30.777 31.823 -0.086 0.000 0.642 326 V HN 0.566 nan 8.190 nan 0.000 0.446 327 N N 0.071 118.703 118.700 -0.113 0.000 2.120 327 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 327 N C 1.829 177.266 175.510 -0.121 0.000 1.024 327 N CA 1.398 54.450 53.050 0.004 0.000 0.852 327 N CB -0.340 38.296 38.487 0.248 0.000 1.003 327 N HN 0.483 nan 8.380 nan 0.000 0.424 328 K N 0.658 120.966 120.400 -0.154 0.000 2.009 328 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 328 K C 1.597 178.183 176.600 -0.024 0.000 1.049 328 K CA 1.686 57.936 56.287 -0.060 0.000 0.929 328 K CB -0.145 32.333 32.500 -0.038 0.000 0.714 328 K HN 0.071 nan 8.250 nan 0.000 0.440 329 D N -0.061 120.272 120.400 -0.111 0.000 2.084 329 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 329 D C 1.893 178.120 176.300 -0.122 0.000 0.985 329 D CA 1.123 55.149 54.000 0.043 0.000 0.826 329 D CB 0.073 40.928 40.800 0.092 0.000 0.978 329 D HN 0.095 nan 8.370 nan 0.000 0.456 330 L N -0.768 120.248 121.223 -0.346 0.000 2.046 330 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 330 L C 2.054 178.700 176.870 -0.373 0.000 1.077 330 L CA 1.169 55.695 54.840 -0.523 0.000 0.747 330 L CB -0.461 40.884 42.059 -1.189 0.000 0.896 330 L HN 0.442 nan 8.230 nan 0.000 0.432 331 G N -1.326 107.295 108.800 -0.298 0.000 2.179 331 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 331 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 331 G C -0.035 174.895 174.900 0.050 0.000 0.977 331 G CA 0.117 45.168 45.100 -0.081 0.000 0.641 331 G HN 0.344 nan 8.290 nan 0.000 0.533 332 W N 1.090 122.411 121.300 0.035 0.000 2.187 332 W HA 0.544 5.204 4.660 -0.001 0.000 0.348 332 W C 0.132 176.669 176.519 0.030 0.000 1.282 332 W CA -1.979 55.386 57.345 0.033 0.000 1.271 332 W CB 0.123 29.605 29.460 0.038 0.000 1.170 332 W HN 0.139 nan 8.180 nan 0.000 0.583 333 D N 3.777 124.349 120.400 0.287 0.000 2.412 333 D HA 0.017 4.657 4.640 -0.000 0.000 0.257 333 D C -1.112 175.266 176.300 0.129 0.000 1.217 333 D CA -1.748 52.348 54.000 0.159 0.000 0.897 333 D CB 1.104 41.955 40.800 0.086 0.000 1.132 333 D HN 0.065 nan 8.370 nan 0.000 0.493 334 P HA -0.210 nan 4.420 nan 0.000 0.216 334 P C 1.348 178.659 177.300 0.019 0.000 1.153 334 P CA 1.508 64.671 63.100 0.106 0.000 0.858 334 P CB -0.161 31.606 31.700 0.112 0.000 0.789 335 S N 0.097 115.801 115.700 0.006 0.000 2.440 335 S HA -0.161 4.308 4.470 -0.000 0.000 0.238 335 S C 1.688 176.258 174.600 -0.051 0.000 1.010 335 S CA 1.298 59.484 58.200 -0.024 0.000 0.972 335 S CB -1.573 61.616 63.200 -0.017 0.000 0.774 335 S HN 0.421 nan 8.310 nan 0.000 0.501 336 I N -1.218 119.310 120.570 -0.070 0.000 3.891 336 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 336 I C -0.773 175.234 176.117 -0.184 0.000 1.406 336 I CA -0.602 60.633 61.300 -0.109 0.000 1.139 336 I CB 0.561 38.502 38.000 -0.098 0.000 1.056 336 I HN -0.020 nan 8.210 nan 0.000 0.399 337 V N 2.575 122.379 119.914 -0.182 0.000 2.378 337 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 337 V C -0.235 175.791 176.094 -0.114 0.000 1.016 337 V CA -0.630 61.532 62.300 -0.230 0.000 0.840 337 V CB 0.706 32.384 31.823 -0.241 0.000 0.994 337 V HN 0.542 nan 8.190 nan 0.000 0.431 338 N N 2.676 121.322 118.700 -0.090 0.000 2.738 338 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 338 N C 0.923 176.405 175.510 -0.047 0.000 1.047 338 N CA 0.878 53.906 53.050 -0.036 0.000 0.707 338 N CB -1.220 37.264 38.487 -0.005 0.000 0.937 338 N HN 0.453 nan 8.380 nan 0.000 0.545 339 V N -0.215 119.664 119.914 -0.058 0.000 2.370 339 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 339 V C 1.457 177.516 176.094 -0.059 0.000 1.068 339 V CA 2.061 64.322 62.300 -0.065 0.000 1.061 339 V CB -0.121 31.659 31.823 -0.071 0.000 0.656 339 V HN 0.542 nan 8.190 nan 0.000 0.455 340 N N 0.140 118.822 118.700 -0.030 0.000 2.279 340 N HA 0.359 5.099 4.740 -0.000 0.000 0.226 340 N C 0.497 176.095 175.510 0.147 0.000 1.126 340 N CA 0.933 53.975 53.050 -0.013 0.000 0.846 340 N CB 0.742 39.132 38.487 -0.163 0.000 1.050 340 N HN 0.557 nan 8.380 nan 0.000 0.502 341 G N -1.275 107.562 108.800 0.062 0.000 2.663 341 G HA2 0.184 4.143 3.960 -0.000 0.000 0.686 341 G HA3 0.184 4.143 3.960 -0.000 0.000 0.686 341 G C -0.300 174.641 174.900 0.067 0.000 1.288 341 G CA -0.613 44.521 45.100 0.057 0.000 0.836 341 G HN 0.468 nan 8.290 nan 0.000 0.584 342 G N -1.878 106.948 108.800 0.044 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 1.185 176.115 174.900 0.050 0.000 1.349 342 G CA 1.032 46.166 45.100 0.056 0.000 0.953 342 G HN 2.032 nan 8.290 nan 0.000 0.559 343 A N -0.755 122.081 122.820 0.025 0.000 1.978 343 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 343 A C 2.304 179.931 177.584 0.071 0.000 1.170 343 A CA 1.536 53.578 52.037 0.007 0.000 0.636 343 A CB -0.603 18.311 19.000 -0.143 0.000 0.810 343 A HN 0.519 nan 8.150 nan 0.000 0.448 344 I N -0.520 120.095 120.570 0.076 0.000 2.163 344 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 344 I C 2.897 179.107 176.117 0.154 0.000 1.085 344 I CA 1.357 62.728 61.300 0.120 0.000 1.347 344 I CB -0.257 37.814 38.000 0.118 0.000 1.044 344 I HN 0.376 nan 8.210 nan 0.000 0.408 345 A N 0.505 123.376 122.820 0.084 0.000 1.878 345 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 345 A C 2.242 179.896 177.584 0.116 0.000 1.192 345 A CA 0.822 52.872 52.037 0.022 0.000 0.619 345 A CB -0.591 18.401 19.000 -0.014 0.000 0.837 345 A HN 0.309 nan 8.150 nan 0.000 0.446 346 I N -0.845 119.787 120.570 0.104 0.000 2.315 346 I HA 0.135 4.304 4.170 -0.000 0.000 0.248 346 I C 1.327 177.541 176.117 0.161 0.000 1.117 346 I CA 1.104 62.440 61.300 0.060 0.000 1.404 346 I CB -0.360 37.600 38.000 -0.066 0.000 1.071 346 I HN 0.521 nan 8.210 nan 0.000 0.419 347 G N -0.288 108.618 108.800 0.176 0.000 2.392 347 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.677 347 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.677 347 G C -1.195 173.723 174.900 0.029 0.000 1.334 347 G CA -0.790 44.279 45.100 -0.051 0.000 0.961 347 G HN 0.268 nan 8.290 nan 0.000 0.616 348 H N 1.054 120.016 119.070 -0.181 0.000 2.490 348 H HA 0.509 5.064 4.556 -0.001 0.000 0.230 348 H C -2.413 172.845 175.328 -0.116 0.000 1.417 348 H CA -1.846 54.129 56.048 -0.122 0.000 1.449 348 H CB 1.361 31.045 29.762 -0.130 0.000 1.649 348 H HN 0.391 nan 8.280 nan 0.000 0.519 349 P HA 0.066 nan 4.420 nan 0.000 0.260 349 P C 1.341 178.499 177.300 -0.236 0.000 1.651 349 P CA 0.011 63.011 63.100 -0.166 0.000 1.139 349 P CB 0.017 31.672 31.700 -0.074 0.000 1.756 350 I N 2.239 122.556 120.570 -0.422 0.000 2.576 350 I HA -0.392 3.777 4.170 -0.000 0.000 0.221 350 I C 2.480 178.487 176.117 -0.183 0.000 0.924 350 I CA 2.386 63.437 61.300 -0.415 0.000 1.228 350 I CB -1.661 36.158 38.000 -0.302 0.000 0.939 350 I HN 0.295 nan 8.210 nan 0.000 0.375 351 G N -0.660 108.064 108.800 -0.126 0.000 2.470 351 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 351 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 351 G C 1.571 176.433 174.900 -0.063 0.000 1.121 351 G CA 0.872 45.925 45.100 -0.078 0.000 0.766 351 G HN 0.626 nan 8.290 nan 0.000 0.553 352 A N -0.234 122.547 122.820 -0.065 0.000 2.115 352 A HA 0.400 4.720 4.320 -0.000 0.000 0.211 352 A C 2.447 180.027 177.584 -0.008 0.000 1.169 352 A CA 1.270 53.280 52.037 -0.044 0.000 0.787 352 A CB -0.155 18.813 19.000 -0.054 0.000 0.858 352 A HN 0.193 nan 8.150 nan 0.000 0.474 353 S N 0.181 115.890 115.700 0.015 0.000 2.392 353 S HA -0.165 4.304 4.470 -0.000 0.000 0.232 353 S C 1.987 176.635 174.600 0.081 0.000 1.041 353 S CA 1.557 59.812 58.200 0.091 0.000 1.026 353 S CB -0.434 62.917 63.200 0.251 0.000 0.845 353 S HN 0.770 nan 8.310 nan 0.000 0.465 354 G N 0.345 109.182 108.800 0.062 0.000 2.422 354 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 354 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 354 G C 1.373 176.297 174.900 0.040 0.000 1.140 354 G CA 0.833 45.967 45.100 0.055 0.000 0.775 354 G HN 0.589 nan 8.290 nan 0.000 0.545 355 A N -0.139 122.695 122.820 0.023 0.000 2.081 355 A HA 0.251 4.570 4.320 -0.000 0.000 0.214 355 A C 2.296 179.906 177.584 0.043 0.000 1.158 355 A CA 0.932 52.982 52.037 0.021 0.000 0.724 355 A CB -0.214 18.783 19.000 -0.005 0.000 0.826 355 A HN 0.205 nan 8.150 nan 0.000 0.463 356 R N 0.989 121.515 120.500 0.044 0.000 2.062 356 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 356 R C 2.008 178.355 176.300 0.078 0.000 1.136 356 R CA 1.934 58.068 56.100 0.055 0.000 0.948 356 R CB -0.713 29.613 30.300 0.042 0.000 0.845 356 R HN 0.713 nan 8.270 nan 0.000 0.430 357 I N -1.102 119.512 120.570 0.074 0.000 2.700 357 I HA -0.149 4.020 4.170 -0.000 0.000 0.261 357 I C 2.081 178.247 176.117 0.083 0.000 1.219 357 I CA 1.064 62.412 61.300 0.079 0.000 1.463 357 I CB -0.189 37.850 38.000 0.065 0.000 1.092 357 I HN 0.099 nan 8.210 nan 0.000 0.452 358 L N 1.105 122.376 121.223 0.079 0.000 2.095 358 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 358 L C 2.296 179.230 176.870 0.106 0.000 1.080 358 L CA 1.279 56.164 54.840 0.074 0.000 0.759 358 L CB -0.633 41.459 42.059 0.056 0.000 0.914 358 L HN 0.394 nan 8.230 nan 0.000 0.439 359 N N -0.332 118.455 118.700 0.145 0.000 2.025 359 N HA -0.193 4.547 4.740 -0.000 0.000 0.194 359 N C 1.550 177.247 175.510 0.313 0.000 1.044 359 N CA 2.432 55.640 53.050 0.262 0.000 0.851 359 N CB -0.204 38.422 38.487 0.231 0.000 1.036 359 N HN 0.369 nan 8.380 nan 0.000 0.422 360 T N 3.210 117.902 114.554 0.230 0.000 2.635 360 T HA -0.156 4.193 4.350 -0.000 0.000 0.267 360 T C 2.045 176.843 174.700 0.163 0.000 1.040 360 T CA 0.736 62.972 62.100 0.228 0.000 1.156 360 T CB -0.607 68.395 68.868 0.223 0.000 0.863 360 T HN 0.200 nan 8.240 nan 0.000 0.430 361 L N 0.419 121.707 121.223 0.108 0.000 2.021 361 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 361 L C 2.482 179.379 176.870 0.044 0.000 1.074 361 L CA 1.762 56.637 54.840 0.058 0.000 0.760 361 L CB -0.444 41.642 42.059 0.045 0.000 0.889 361 L HN 0.344 nan 8.230 nan 0.000 0.433 362 L N -1.627 119.621 121.223 0.041 0.000 2.056 362 L HA -0.230 4.109 4.340 -0.000 0.000 0.207 362 L C 2.385 179.167 176.870 -0.148 0.000 1.078 362 L CA 1.254 56.050 54.840 -0.073 0.000 0.749 362 L CB -0.450 41.520 42.059 -0.147 0.000 0.901 362 L HN 0.173 nan 8.230 nan 0.000 0.433 363 F N -0.205 119.756 119.950 0.019 0.000 2.456 363 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 363 F C 2.501 178.292 175.800 -0.015 0.000 1.104 363 F CA 0.660 58.664 58.000 0.008 0.000 1.435 363 F CB -0.032 38.981 39.000 0.021 0.000 1.078 363 F HN 0.045 nan 8.300 nan 0.000 0.546 364 E N 0.493 120.760 120.200 0.111 0.000 2.076 364 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 364 E C 2.135 178.736 176.600 0.002 0.000 0.979 364 E CA 1.239 57.658 56.400 0.031 0.000 0.807 364 E CB -0.242 29.459 29.700 0.003 0.000 0.761 364 E HN 0.308 nan 8.360 nan 0.000 0.454 365 M N 0.207 119.802 119.600 -0.007 0.000 2.159 365 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 365 M C 2.322 178.603 176.300 -0.031 0.000 1.063 365 M CA 1.612 56.897 55.300 -0.026 0.000 1.110 365 M CB -0.152 32.432 32.600 -0.028 0.000 1.374 365 M HN 0.021 nan 8.290 nan 0.000 0.411 366 K N 0.811 121.188 120.400 -0.037 0.000 2.062 366 K HA -0.177 4.142 4.320 -0.000 0.000 0.205 366 K C 2.067 178.662 176.600 -0.008 0.000 1.051 366 K CA 1.359 57.625 56.287 -0.035 0.000 0.941 366 K CB -0.102 32.359 32.500 -0.064 0.000 0.719 366 K HN 0.330 nan 8.250 nan 0.000 0.440 367 R N 1.241 121.747 120.500 0.011 0.000 2.096 367 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 367 R C 1.833 178.125 176.300 -0.013 0.000 1.127 367 R CA 1.793 57.897 56.100 0.006 0.000 0.968 367 R CB -0.320 29.987 30.300 0.011 0.000 0.861 367 R HN 0.222 nan 8.270 nan 0.000 0.440 368 R N -0.585 119.902 120.500 -0.021 0.000 2.393 368 R HA 0.288 4.627 4.340 -0.000 0.000 0.244 368 R C 0.603 176.885 176.300 -0.029 0.000 0.920 368 R CA 0.317 56.399 56.100 -0.029 0.000 1.076 368 R CB 0.305 30.583 30.300 -0.036 0.000 1.119 368 R HN 0.282 nan 8.270 nan 0.000 0.524 369 G N 0.841 109.625 108.800 -0.027 0.000 2.273 369 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.280 369 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.280 369 G C 0.259 175.136 174.900 -0.038 0.000 1.047 369 G CA 0.213 45.296 45.100 -0.029 0.000 0.869 369 G HN 0.701 nan 8.290 nan 0.000 0.502 370 A N -1.086 121.709 122.820 -0.041 0.000 2.371 370 A HA 0.774 5.094 4.320 -0.000 0.000 0.257 370 A C 1.274 178.825 177.584 -0.056 0.000 1.089 370 A CA 0.678 52.683 52.037 -0.053 0.000 0.794 370 A CB 0.465 19.433 19.000 -0.054 0.000 1.029 370 A HN 0.501 nan 8.150 nan 0.000 0.488 371 R N 0.669 121.121 120.500 -0.079 0.000 2.103 371 R HA 0.141 4.481 4.340 -0.000 0.000 0.212 371 R C -0.089 176.152 176.300 -0.099 0.000 1.107 371 R CA 0.965 57.015 56.100 -0.083 0.000 1.025 371 R CB -0.080 30.155 30.300 -0.107 0.000 0.929 371 R HN 0.656 nan 8.270 nan 0.000 0.456 372 K N 0.549 120.834 120.400 -0.192 0.000 2.182 372 K HA 0.611 4.931 4.320 -0.000 0.000 0.262 372 K C -0.389 176.172 176.600 -0.066 0.000 0.957 372 K CA -0.518 55.611 56.287 -0.264 0.000 0.842 372 K CB 2.163 34.141 32.500 -0.871 0.000 1.099 372 K HN 0.201 nan 8.250 nan 0.000 0.438 373 G N 1.722 110.606 108.800 0.140 0.000 2.672 373 G HA2 0.716 4.676 3.960 -0.000 0.000 0.292 373 G HA3 0.716 4.676 3.960 -0.000 0.000 0.292 373 G C -1.897 173.142 174.900 0.230 0.000 1.375 373 G CA -0.711 44.464 45.100 0.125 0.000 0.890 373 G HN 0.512 nan 8.290 nan 0.000 0.476 374 L N 0.228 121.523 121.223 0.119 0.000 2.493 374 L HA 0.814 5.153 4.340 -0.000 0.000 0.265 374 L C -0.557 176.346 176.870 0.055 0.000 0.954 374 L CA -0.826 54.093 54.840 0.132 0.000 0.844 374 L CB 1.916 44.098 42.059 0.205 0.000 1.302 374 L HN 0.896 nan 8.230 nan 0.000 0.405 375 A N 2.703 125.575 122.820 0.086 0.000 2.337 375 A HA 0.857 5.177 4.320 -0.000 0.000 0.329 375 A C -0.604 177.047 177.584 0.112 0.000 1.146 375 A CA -0.372 51.709 52.037 0.073 0.000 0.800 375 A CB 1.882 20.925 19.000 0.072 0.000 1.220 375 A HN 0.675 nan 8.150 nan 0.000 0.472 376 T N 1.009 115.632 114.554 0.115 0.000 2.932 376 T HA 0.614 4.964 4.350 -0.000 0.000 0.318 376 T C -1.836 172.936 174.700 0.121 0.000 1.265 376 T CA -0.314 61.873 62.100 0.145 0.000 1.036 376 T CB 0.516 69.510 68.868 0.210 0.000 1.209 376 T HN 0.620 nan 8.240 nan 0.000 0.484 377 L N 2.974 124.265 121.223 0.114 0.000 2.424 377 L HA 0.712 5.052 4.340 -0.000 0.000 0.258 377 L C 0.213 177.140 176.870 0.095 0.000 0.995 377 L CA -0.866 54.031 54.840 0.096 0.000 0.821 377 L CB 1.728 43.847 42.059 0.100 0.000 1.383 377 L HN 0.968 nan 8.230 nan 0.000 0.410 378 C N 0.497 119.848 119.300 0.084 0.000 2.398 378 C HA 0.873 5.333 4.460 -0.000 0.000 0.364 378 C C 0.024 175.073 174.990 0.099 0.000 1.219 378 C CA -0.893 58.174 59.018 0.083 0.000 2.312 378 C CB -0.152 27.630 27.740 0.070 0.000 2.428 378 C HN 0.637 nan 8.230 nan 0.000 0.564 379 I N 1.971 122.599 120.570 0.096 0.000 2.545 379 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 379 I C 1.021 177.194 176.117 0.093 0.000 1.040 379 I CA -0.269 61.089 61.300 0.097 0.000 1.068 379 I CB 1.726 39.782 38.000 0.092 0.000 1.251 379 I HN 1.044 nan 8.210 nan 0.000 0.424 380 G N 2.649 111.499 108.800 0.083 0.000 2.484 380 G HA2 0.381 4.340 3.960 -0.000 0.000 0.235 380 G HA3 0.381 4.340 3.960 -0.000 0.000 0.235 380 G C 0.922 175.878 174.900 0.093 0.000 1.282 380 G CA 0.585 45.729 45.100 0.073 0.000 0.857 380 G HN 1.234 nan 8.290 nan 0.000 0.571 381 G N -0.381 108.500 108.800 0.135 0.000 2.175 381 G HA2 0.280 4.240 3.960 -0.000 0.000 0.244 381 G HA3 0.280 4.240 3.960 -0.000 0.000 0.244 381 G C 1.112 176.155 174.900 0.240 0.000 0.982 381 G CA 0.794 46.047 45.100 0.256 0.000 0.641 381 G HN 2.770 nan 8.290 nan 0.000 0.527 382 G N -0.873 108.019 108.800 0.153 0.000 2.756 382 G HA2 0.166 4.125 3.960 -0.000 0.000 0.272 382 G HA3 0.166 4.125 3.960 -0.000 0.000 0.272 382 G C -0.240 174.715 174.900 0.093 0.000 1.128 382 G CA 0.797 45.964 45.100 0.111 0.000 1.145 382 G HN 1.265 nan 8.290 nan 0.000 0.545 383 M N -0.729 118.924 119.600 0.089 0.000 2.644 383 M HA 0.686 5.166 4.480 -0.000 0.000 0.273 383 M C 0.160 176.510 176.300 0.083 0.000 1.253 383 M CA -0.239 55.112 55.300 0.084 0.000 0.852 383 M CB 2.593 35.250 32.600 0.095 0.000 1.708 383 M HN 0.857 nan 8.290 nan 0.000 0.471 384 G N 0.416 109.266 108.800 0.084 0.000 2.667 384 G HA2 0.690 4.649 3.960 -0.000 0.000 0.298 384 G HA3 0.690 4.649 3.960 -0.000 0.000 0.298 384 G C -2.331 172.636 174.900 0.111 0.000 1.377 384 G CA -0.558 44.595 45.100 0.089 0.000 0.964 384 G HN 0.559 nan 8.290 nan 0.000 0.493 385 V N 0.513 120.503 119.914 0.128 0.000 2.656 385 V HA 0.912 5.032 4.120 -0.000 0.000 0.307 385 V C -0.367 175.827 176.094 0.166 0.000 1.051 385 V CA -0.113 62.289 62.300 0.171 0.000 0.893 385 V CB 1.538 33.472 31.823 0.185 0.000 0.999 385 V HN 1.601 nan 8.190 nan 0.000 0.426 386 A N 6.759 129.693 122.820 0.189 0.000 2.539 386 A HA 0.947 5.267 4.320 -0.000 0.000 0.296 386 A C -1.096 176.606 177.584 0.196 0.000 1.073 386 A CA -0.682 51.456 52.037 0.167 0.000 0.700 386 A CB 2.098 21.181 19.000 0.138 0.000 1.296 386 A HN 1.102 nan 8.150 nan 0.000 0.405 387 M N 1.355 121.052 119.600 0.163 0.000 2.324 387 M HA 0.500 4.979 4.480 -0.000 0.000 0.288 387 M C -1.912 174.447 176.300 0.098 0.000 1.097 387 M CA -0.213 55.179 55.300 0.155 0.000 0.928 387 M CB 1.664 34.351 32.600 0.145 0.000 1.648 387 M HN 0.710 nan 8.290 nan 0.000 0.460 388 C N 5.382 124.695 119.300 0.022 0.000 2.295 388 C HA 0.699 5.158 4.460 -0.000 0.000 0.331 388 C C -0.340 174.668 174.990 0.030 0.000 1.280 388 C CA -0.836 58.160 59.018 -0.036 0.000 1.746 388 C CB 0.108 27.551 27.740 -0.494 0.000 2.328 388 C HN 0.605 nan 8.230 nan 0.000 0.521 389 I N 2.894 123.588 120.570 0.207 0.000 2.509 389 I HA 0.488 4.657 4.170 -0.000 0.000 0.293 389 I C -0.142 176.181 176.117 0.344 0.000 1.020 389 I CA -0.182 61.238 61.300 0.200 0.000 1.088 389 I CB 1.759 39.830 38.000 0.118 0.000 1.267 389 I HN 0.748 nan 8.210 nan 0.000 0.430 390 E N 3.848 124.216 120.200 0.280 0.000 2.222 390 E HA 0.467 4.816 4.350 -0.000 0.000 0.267 390 E C -0.466 176.201 176.600 0.112 0.000 0.884 390 E CA -0.484 56.067 56.400 0.251 0.000 0.764 390 E CB 1.781 31.699 29.700 0.364 0.000 1.169 390 E HN 0.686 nan 8.360 nan 0.000 0.413 391 S N 3.729 119.460 115.700 0.053 0.000 2.624 391 S HA 0.452 4.921 4.470 -0.000 0.000 0.263 391 S C 0.092 174.705 174.600 0.021 0.000 1.287 391 S CA -0.623 57.587 58.200 0.018 0.000 0.990 391 S CB 0.645 63.840 63.200 -0.009 0.000 0.950 391 S HN 0.533 nan 8.310 nan 0.000 0.561 392 L N 0.000 121.228 121.223 0.008 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.846 54.840 0.010 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502