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 2wku_1_C 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 EAHEAFAAQA 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 0.000 174.616 174.600 0.027 0.000 1.055 4 S CA 0.000 58.217 58.200 0.029 0.000 1.107 4 S CB 0.000 63.219 63.200 0.031 0.000 0.593 5 I N 4.446 125.034 120.570 0.030 0.000 2.330 5 I HA 0.554 4.725 4.170 0.001 0.000 0.289 5 I C 0.037 176.167 176.117 0.022 0.000 1.001 5 I CA -0.658 60.657 61.300 0.024 0.000 1.193 5 I CB 0.994 39.009 38.000 0.025 0.000 1.345 5 I HN 0.364 nan 8.210 nan 0.000 0.461 6 V N 5.270 125.192 119.914 0.015 0.000 2.834 6 V HA 0.603 4.724 4.120 0.001 0.000 0.313 6 V C 0.006 176.100 176.094 0.000 0.000 1.060 6 V CA -0.773 61.532 62.300 0.010 0.000 0.989 6 V CB 2.295 34.121 31.823 0.006 0.000 1.041 6 V HN 0.483 nan 8.190 nan 0.000 0.459 7 I N 3.560 124.127 120.570 -0.006 0.000 2.287 7 I HA 0.384 4.555 4.170 0.001 0.000 0.290 7 I C 1.500 177.602 176.117 -0.026 0.000 1.069 7 I CA -0.037 61.253 61.300 -0.016 0.000 1.237 7 I CB 1.255 39.245 38.000 -0.018 0.000 1.418 7 I HN 0.918 nan 8.210 nan 0.000 0.481 8 A N 4.823 127.632 122.820 -0.018 0.000 2.015 8 A HA -0.013 4.307 4.320 0.001 0.000 0.219 8 A C 0.922 178.490 177.584 -0.026 0.000 1.163 8 A CA 1.379 53.405 52.037 -0.019 0.000 0.646 8 A CB -0.162 18.833 19.000 -0.008 0.000 0.806 8 A HN 0.722 nan 8.150 nan 0.000 0.448 9 S N -4.024 111.664 115.700 -0.020 0.000 2.597 9 S HA 0.692 5.163 4.470 0.001 0.000 0.274 9 S C -0.725 173.898 174.600 0.038 0.000 1.132 9 S CA -0.253 57.946 58.200 -0.001 0.000 0.835 9 S CB 0.808 64.025 63.200 0.027 0.000 1.092 9 S HN 1.634 nan 8.310 nan 0.000 0.457 10 A N 0.497 123.393 122.820 0.127 0.000 2.530 10 A HA 1.115 5.435 4.320 0.001 0.000 0.288 10 A C -0.438 177.308 177.584 0.270 0.000 1.172 10 A CA -0.632 51.538 52.037 0.221 0.000 0.733 10 A CB 0.969 20.171 19.000 0.336 0.000 1.320 10 A HN 2.606 nan 8.150 nan 0.000 0.419 11 A N -0.116 122.811 122.820 0.179 0.000 2.550 11 A HA 0.742 5.063 4.320 0.001 0.000 0.295 11 A C -0.892 176.703 177.584 0.019 0.000 1.001 11 A CA -0.015 52.065 52.037 0.073 0.000 0.660 11 A CB 0.841 19.875 19.000 0.057 0.000 1.308 11 A HN 2.158 nan 8.150 nan 0.000 0.426 12 R N -0.399 120.085 120.500 -0.026 0.000 2.663 12 R HA 0.743 5.084 4.340 0.001 0.000 0.267 12 R C -0.096 176.181 176.300 -0.040 0.000 1.038 12 R CA -0.047 56.029 56.100 -0.039 0.000 0.886 12 R CB 0.842 31.113 30.300 -0.048 0.000 1.249 12 R HN 1.327 nan 8.270 nan 0.000 0.463 13 T N -0.461 114.062 114.554 -0.052 0.000 2.667 13 T HA 0.512 4.863 4.350 0.001 0.000 0.305 13 T C 0.785 175.487 174.700 0.003 0.000 1.022 13 T CA -0.180 61.904 62.100 -0.027 0.000 0.995 13 T CB 0.576 69.344 68.868 -0.166 0.000 1.026 13 T HN 0.776 nan 8.240 nan 0.000 0.527 14 A N 0.375 123.247 122.820 0.085 0.000 2.322 14 A HA 0.567 4.887 4.320 0.001 0.000 0.269 14 A C 0.233 177.886 177.584 0.115 0.000 1.094 14 A CA -0.838 51.237 52.037 0.063 0.000 0.807 14 A CB 0.176 19.228 19.000 0.086 0.000 1.047 14 A HN 0.813 nan 8.150 nan 0.000 0.487 15 V N 1.606 121.541 119.914 0.035 0.000 2.508 15 V HA 0.452 4.572 4.120 0.001 0.000 0.281 15 V C 1.116 177.245 176.094 0.058 0.000 1.041 15 V CA 0.446 62.779 62.300 0.054 0.000 1.016 15 V CB 0.810 32.636 31.823 0.005 0.000 0.984 15 V HN 1.055 nan 8.190 nan 0.000 0.478 16 G N 3.341 112.189 108.800 0.081 0.000 2.389 16 G HA2 0.492 4.453 3.960 0.001 0.000 0.328 16 G HA3 0.492 4.453 3.960 0.001 0.000 0.328 16 G C -0.132 174.735 174.900 -0.055 0.000 1.133 16 G CA -0.409 44.631 45.100 -0.101 0.000 0.891 16 G HN 0.668 nan 8.290 nan 0.000 0.485 17 S N 0.216 115.880 115.700 -0.059 0.000 2.585 17 S HA 0.203 4.674 4.470 0.001 0.000 0.273 17 S C -0.053 174.568 174.600 0.036 0.000 1.339 17 S CA -0.384 57.816 58.200 -0.000 0.000 1.028 17 S CB 0.741 63.996 63.200 0.091 0.000 0.906 17 S HN 0.431 nan 8.310 nan 0.000 0.528 18 F N 3.434 123.322 119.950 -0.104 0.000 2.602 18 F HA 0.005 4.533 4.527 0.001 0.000 0.385 18 F C 1.081 176.862 175.800 -0.032 0.000 1.063 18 F CA -0.127 57.835 58.000 -0.064 0.000 1.233 18 F CB -0.665 38.304 39.000 -0.052 0.000 1.067 18 F HN 0.631 nan 8.300 nan 0.000 0.564 19 N N 2.817 121.229 118.700 -0.479 0.000 2.725 19 N HA -0.201 4.540 4.740 0.001 0.000 0.249 19 N C 0.380 175.780 175.510 -0.183 0.000 1.103 19 N CA 0.931 53.747 53.050 -0.389 0.000 0.707 19 N CB -1.273 36.924 38.487 -0.484 0.000 1.043 19 N HN 0.836 nan 8.380 nan 0.000 0.553 20 G N -0.267 108.448 108.800 -0.142 0.000 3.441 20 G HA2 0.556 4.516 3.960 0.001 0.000 0.195 20 G HA3 0.556 4.516 3.960 0.001 0.000 0.195 20 G C 1.133 175.919 174.900 -0.190 0.000 1.633 20 G CA 0.500 45.519 45.100 -0.136 0.000 0.895 20 G HN 0.296 nan 8.290 nan 0.000 0.654 21 A N -0.575 122.039 122.820 -0.343 0.000 1.978 21 A HA 0.112 4.432 4.320 0.001 0.000 0.220 21 A C 1.480 178.821 177.584 -0.406 0.000 1.170 21 A CA 1.533 53.266 52.037 -0.507 0.000 0.636 21 A CB -0.463 17.989 19.000 -0.912 0.000 0.810 21 A HN 0.361 nan 8.150 nan 0.000 0.448 22 F N -1.356 118.552 119.950 -0.069 0.000 2.735 22 F HA 0.510 5.038 4.527 0.001 0.000 0.304 22 F C 1.930 177.669 175.800 -0.101 0.000 1.119 22 F CA -0.860 57.078 58.000 -0.102 0.000 1.280 22 F CB -0.872 38.020 39.000 -0.180 0.000 0.994 22 F HN 0.193 nan 8.300 nan 0.000 0.520 23 A N 0.801 123.627 122.820 0.010 0.000 1.985 23 A HA -0.265 4.055 4.320 0.001 0.000 0.223 23 A C 1.914 179.482 177.584 -0.026 0.000 1.189 23 A CA 2.300 54.302 52.037 -0.057 0.000 0.658 23 A CB -0.502 18.443 19.000 -0.093 0.000 0.820 23 A HN 0.482 nan 8.150 nan 0.000 0.464 24 N N -1.164 117.546 118.700 0.017 0.000 2.187 24 N HA 0.042 4.783 4.740 0.001 0.000 0.212 24 N C -0.660 174.862 175.510 0.021 0.000 1.152 24 N CA 0.111 53.170 53.050 0.015 0.000 0.872 24 N CB 0.616 39.115 38.487 0.019 0.000 1.025 24 N HN 0.271 nan 8.380 nan 0.000 0.514 25 T N 3.271 117.840 114.554 0.026 0.000 2.749 25 T HA 0.259 4.609 4.350 0.001 0.000 0.295 25 T C -2.449 172.172 174.700 -0.133 0.000 0.936 25 T CA -1.110 60.963 62.100 -0.045 0.000 1.060 25 T CB 1.591 70.379 68.868 -0.134 0.000 0.904 25 T HN -0.016 nan 8.240 nan 0.000 0.500 26 P HA 0.196 nan 4.420 nan 0.000 0.268 26 P C 0.537 177.621 177.300 -0.360 0.000 1.205 26 P CA -0.243 62.705 63.100 -0.253 0.000 0.771 26 P CB 0.519 31.986 31.700 -0.387 0.000 0.858 27 A N 3.828 126.513 122.820 -0.225 0.000 1.883 27 A HA -0.246 4.074 4.320 0.001 0.000 0.217 27 A C 1.901 179.366 177.584 -0.199 0.000 1.186 27 A CA 1.792 53.713 52.037 -0.194 0.000 0.624 27 A CB -1.805 17.143 19.000 -0.088 0.000 0.822 27 A HN 0.795 nan 8.150 nan 0.000 0.444 28 H N -0.883 118.149 119.070 -0.063 0.000 2.489 28 H HA -0.045 4.512 4.556 0.001 0.000 0.295 28 H C 1.378 176.689 175.328 -0.029 0.000 1.082 28 H CA 1.417 57.438 56.048 -0.045 0.000 1.295 28 H CB -0.344 29.402 29.762 -0.026 0.000 1.380 28 H HN 0.661 nan 8.280 nan 0.000 0.548 29 E N 0.683 120.641 120.200 -0.403 0.000 2.230 29 E HA 0.047 4.397 4.350 0.001 0.000 0.192 29 E C 2.367 178.966 176.600 -0.002 0.000 0.987 29 E CA 0.355 56.667 56.400 -0.148 0.000 0.841 29 E CB 0.275 29.876 29.700 -0.165 0.000 0.783 29 E HN 0.435 nan 8.360 nan 0.000 0.481 30 L N -0.028 121.052 121.223 -0.240 0.000 2.179 30 L HA 0.042 4.382 4.340 0.001 0.000 0.208 30 L C 2.497 179.281 176.870 -0.144 0.000 1.096 30 L CA 0.923 55.550 54.840 -0.354 0.000 0.779 30 L CB -0.362 41.321 42.059 -0.627 0.000 0.922 30 L HN 0.169 nan 8.230 nan 0.000 0.443 31 G N -0.157 108.577 108.800 -0.109 0.000 2.422 31 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 31 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 31 G C 1.785 176.678 174.900 -0.012 0.000 1.140 31 G CA 0.775 45.840 45.100 -0.058 0.000 0.775 31 G HN 0.417 nan 8.290 nan 0.000 0.545 32 A N 0.590 123.423 122.820 0.021 0.000 1.845 32 A HA -0.026 4.294 4.320 0.001 0.000 0.215 32 A C 2.530 180.137 177.584 0.039 0.000 1.195 32 A CA 2.474 54.536 52.037 0.041 0.000 0.616 32 A CB -1.110 17.931 19.000 0.068 0.000 0.832 32 A HN 0.265 nan 8.150 nan 0.000 0.443 33 T N -0.473 114.128 114.554 0.078 0.000 2.720 33 T HA -0.135 4.216 4.350 0.001 0.000 0.268 33 T C 1.825 176.554 174.700 0.049 0.000 1.037 33 T CA 1.573 63.719 62.100 0.077 0.000 1.144 33 T CB -0.445 68.544 68.868 0.201 0.000 0.864 33 T HN 0.111 nan 8.240 nan 0.000 0.444 34 V N 0.986 120.919 119.914 0.033 0.000 2.490 34 V HA -0.098 4.023 4.120 0.001 0.000 0.250 34 V C 2.286 178.383 176.094 0.005 0.000 1.061 34 V CA 1.239 63.543 62.300 0.008 0.000 1.064 34 V CB -0.474 31.334 31.823 -0.025 0.000 0.670 34 V HN 0.494 nan 8.190 nan 0.000 0.461 35 I N -0.809 119.762 120.570 0.000 0.000 2.202 35 I HA -0.219 3.952 4.170 0.001 0.000 0.242 35 I C 2.604 178.724 176.117 0.004 0.000 1.091 35 I CA 1.607 62.904 61.300 -0.004 0.000 1.368 35 I CB -0.391 37.604 38.000 -0.008 0.000 1.058 35 I HN 0.233 nan 8.210 nan 0.000 0.410 36 S N 0.533 116.238 115.700 0.009 0.000 2.370 36 S HA -0.203 4.268 4.470 0.001 0.000 0.226 36 S C 2.240 176.848 174.600 0.014 0.000 1.033 36 S CA 1.370 59.575 58.200 0.009 0.000 1.011 36 S CB -0.357 62.846 63.200 0.005 0.000 0.852 36 S HN 0.539 nan 8.310 nan 0.000 0.457 37 A N 1.314 124.145 122.820 0.019 0.000 1.892 37 A HA -0.152 4.169 4.320 0.001 0.000 0.218 37 A C 2.415 180.021 177.584 0.038 0.000 1.188 37 A CA 2.181 54.235 52.037 0.029 0.000 0.631 37 A CB -1.204 17.814 19.000 0.032 0.000 0.822 37 A HN 0.659 nan 8.150 nan 0.000 0.447 38 V N -3.019 116.916 119.914 0.034 0.000 2.809 38 V HA -0.093 4.027 4.120 0.001 0.000 0.256 38 V C 2.126 178.236 176.094 0.025 0.000 1.080 38 V CA 1.617 63.940 62.300 0.038 0.000 1.102 38 V CB -0.825 31.015 31.823 0.030 0.000 0.705 38 V HN 0.239 nan 8.190 nan 0.000 0.475 39 L N 0.989 122.223 121.223 0.017 0.000 2.027 39 L HA -0.020 4.321 4.340 0.001 0.000 0.206 39 L C 2.781 179.660 176.870 0.016 0.000 1.074 39 L CA 2.350 57.198 54.840 0.012 0.000 0.745 39 L CB -1.237 40.826 42.059 0.008 0.000 0.898 39 L HN 0.556 nan 8.230 nan 0.000 0.433 40 E N 0.139 120.350 120.200 0.019 0.000 2.158 40 E HA -0.162 4.188 4.350 0.001 0.000 0.191 40 E C 2.213 178.829 176.600 0.027 0.000 0.982 40 E CA 0.666 57.078 56.400 0.019 0.000 0.823 40 E CB 0.074 29.784 29.700 0.017 0.000 0.766 40 E HN 0.402 nan 8.360 nan 0.000 0.468 41 R N 0.023 120.546 120.500 0.038 0.000 2.193 41 R HA -0.007 4.333 4.340 0.001 0.000 0.229 41 R C 1.934 178.258 176.300 0.040 0.000 1.110 41 R CA 1.128 57.260 56.100 0.052 0.000 0.988 41 R CB -0.059 30.292 30.300 0.085 0.000 0.871 41 R HN 0.135 nan 8.270 nan 0.000 0.458 42 A N -0.215 122.622 122.820 0.029 0.000 2.390 42 A HA 0.296 4.617 4.320 0.001 0.000 0.232 42 A C 1.167 178.759 177.584 0.014 0.000 1.233 42 A CA 0.381 52.429 52.037 0.018 0.000 0.907 42 A CB 0.354 19.363 19.000 0.014 0.000 0.967 42 A HN 0.316 nan 8.150 nan 0.000 0.512 43 G N -0.256 108.553 108.800 0.015 0.000 2.323 43 G HA2 -0.154 3.807 3.960 0.001 0.000 0.292 43 G HA3 -0.154 3.807 3.960 0.001 0.000 0.292 43 G C 0.001 174.906 174.900 0.009 0.000 1.040 43 G CA 0.515 45.622 45.100 0.012 0.000 0.942 43 G HN 0.810 nan 8.290 nan 0.000 0.506 44 V N -0.160 119.759 119.914 0.009 0.000 2.667 44 V HA 0.848 4.969 4.120 0.001 0.000 0.308 44 V C 0.716 176.814 176.094 0.006 0.000 1.048 44 V CA -0.373 61.931 62.300 0.007 0.000 0.928 44 V CB 1.911 33.738 31.823 0.006 0.000 1.004 44 V HN 1.082 nan 8.190 nan 0.000 0.444 45 A N 2.637 125.460 122.820 0.005 0.000 2.310 45 A HA 0.714 5.034 4.320 0.001 0.000 0.299 45 A C 1.283 178.869 177.584 0.004 0.000 1.147 45 A CA 0.190 52.230 52.037 0.005 0.000 0.818 45 A CB 1.062 20.065 19.000 0.004 0.000 1.096 45 A HN 1.343 nan 8.150 nan 0.000 0.495 46 A N 2.152 124.974 122.820 0.003 0.000 2.024 46 A HA 0.032 4.353 4.320 0.001 0.000 0.220 46 A C 1.938 179.524 177.584 0.004 0.000 1.164 46 A CA 2.017 54.056 52.037 0.003 0.000 0.643 46 A CB -0.862 18.140 19.000 0.002 0.000 0.806 46 A HN 1.503 nan 8.150 nan 0.000 0.451 47 G N -1.131 107.671 108.800 0.004 0.000 2.882 47 G HA2 0.055 4.016 3.960 0.001 0.000 0.206 47 G HA3 0.055 4.016 3.960 0.001 0.000 0.206 47 G C 1.007 175.910 174.900 0.006 0.000 1.155 47 G CA 0.693 45.796 45.100 0.005 0.000 0.800 47 G HN 0.689 nan 8.290 nan 0.000 0.524 48 E N -0.840 119.363 120.200 0.006 0.000 2.490 48 E HA 0.114 4.465 4.350 0.001 0.000 0.209 48 E C -0.019 176.585 176.600 0.007 0.000 0.971 48 E CA -0.246 56.158 56.400 0.006 0.000 0.988 48 E CB 1.187 30.890 29.700 0.006 0.000 1.029 48 E HN 0.146 nan 8.360 nan 0.000 0.496 49 V N 3.142 123.059 119.914 0.005 0.000 2.397 49 V HA -0.016 4.105 4.120 0.001 0.000 0.262 49 V C 0.721 176.821 176.094 0.010 0.000 1.047 49 V CA 0.183 62.486 62.300 0.004 0.000 1.003 49 V CB 0.475 32.297 31.823 -0.003 0.000 1.037 49 V HN 0.226 nan 8.190 nan 0.000 0.480 50 N N 3.532 122.241 118.700 0.016 0.000 2.061 50 N HA -0.127 4.614 4.740 0.001 0.000 0.193 50 N C 0.662 176.195 175.510 0.039 0.000 1.030 50 N CA 1.447 54.514 53.050 0.028 0.000 0.856 50 N CB 0.216 38.723 38.487 0.033 0.000 1.023 50 N HN 0.836 nan 8.380 nan 0.000 0.424 51 E N -1.081 119.137 120.200 0.031 0.000 2.390 51 E HA 0.386 4.736 4.350 0.001 0.000 0.280 51 E C -1.987 174.591 176.600 -0.035 0.000 0.992 51 E CA -0.552 55.872 56.400 0.041 0.000 0.790 51 E CB 1.778 31.554 29.700 0.127 0.000 1.248 51 E HN -0.258 nan 8.360 nan 0.000 0.447 52 V N 3.926 123.786 119.914 -0.090 0.000 2.487 52 V HA 0.478 4.598 4.120 0.001 0.000 0.298 52 V C -0.345 175.493 176.094 -0.427 0.000 1.028 52 V CA -0.555 61.634 62.300 -0.186 0.000 0.860 52 V CB 1.370 33.121 31.823 -0.121 0.000 0.991 52 V HN 0.517 nan 8.190 nan 0.000 0.427 53 I N 6.178 126.435 120.570 -0.522 0.000 2.355 53 I HA 0.506 4.676 4.170 0.001 0.000 0.288 53 I C -0.780 175.036 176.117 -0.502 0.000 0.999 53 I CA -0.346 60.438 61.300 -0.860 0.000 1.163 53 I CB 1.455 38.868 38.000 -0.979 0.000 1.316 53 I HN 0.320 nan 8.210 nan 0.000 0.454 54 L N 5.653 126.623 121.223 -0.422 0.000 2.376 54 L HA 0.528 4.868 4.340 0.001 0.000 0.275 54 L C 0.488 177.254 176.870 -0.173 0.000 0.987 54 L CA -0.683 54.016 54.840 -0.235 0.000 0.828 54 L CB 2.008 43.972 42.059 -0.158 0.000 1.249 54 L HN 0.672 nan 8.230 nan 0.000 0.409 55 G N 2.265 110.979 108.800 -0.143 0.000 2.378 55 G HA2 0.357 4.318 3.960 0.001 0.000 0.255 55 G HA3 0.357 4.318 3.960 0.001 0.000 0.255 55 G C -0.710 174.146 174.900 -0.074 0.000 1.270 55 G CA 0.075 45.118 45.100 -0.095 0.000 0.876 55 G HN 0.639 nan 8.290 nan 0.000 0.521 56 Q N 1.716 121.487 119.800 -0.048 0.000 2.327 56 Q HA 0.347 4.687 4.340 0.001 0.000 0.265 56 Q C -0.716 175.267 176.000 -0.028 0.000 0.993 56 Q CA -0.766 55.013 55.803 -0.041 0.000 0.885 56 Q CB 2.082 30.803 28.738 -0.029 0.000 1.379 56 Q HN 0.284 nan 8.270 nan 0.000 0.408 57 V N 3.857 123.748 119.914 -0.038 0.000 3.263 57 V HA 0.176 4.297 4.120 0.001 0.000 0.248 57 V C 0.336 176.414 176.094 -0.026 0.000 1.145 57 V CA 0.498 62.779 62.300 -0.032 0.000 1.107 57 V CB 0.529 32.325 31.823 -0.046 0.000 0.797 57 V HN 0.682 nan 8.190 nan 0.000 0.467 58 L N 1.938 123.145 121.223 -0.027 0.000 2.502 58 L HA 0.337 4.677 4.340 0.001 0.000 0.247 58 L C -2.062 174.805 176.870 -0.005 0.000 1.180 58 L CA -0.932 53.898 54.840 -0.018 0.000 0.956 58 L CB 1.259 43.306 42.059 -0.020 0.000 1.282 58 L HN 0.181 nan 8.230 nan 0.000 0.470 59 P HA 0.058 nan 4.420 nan 0.000 0.245 59 P C 0.770 178.082 177.300 0.019 0.000 1.203 59 P CA 0.087 63.195 63.100 0.013 0.000 0.792 59 P CB 0.410 32.118 31.700 0.014 0.000 0.997 60 A N 0.844 123.673 122.820 0.015 0.000 2.573 60 A HA 0.368 4.688 4.320 0.001 0.000 0.250 60 A C 1.632 179.232 177.584 0.027 0.000 1.049 60 A CA 0.958 53.007 52.037 0.020 0.000 0.767 60 A CB -1.381 17.629 19.000 0.017 0.000 0.965 60 A HN 0.407 nan 8.150 nan 0.000 0.514 61 G N 1.663 110.480 108.800 0.029 0.000 2.199 61 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 61 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 61 G C 0.760 175.683 174.900 0.037 0.000 0.982 61 G CA 0.819 45.939 45.100 0.033 0.000 0.632 61 G HN 0.890 nan 8.290 nan 0.000 0.529 62 E N 0.436 120.659 120.200 0.039 0.000 2.435 62 E HA 0.407 4.757 4.350 0.001 0.000 0.195 62 E C 1.425 178.033 176.600 0.013 0.000 1.029 62 E CA 1.117 57.550 56.400 0.055 0.000 0.865 62 E CB -0.121 29.630 29.700 0.084 0.000 0.833 62 E HN 1.765 nan 8.360 nan 0.000 0.510 63 G N 0.775 109.577 108.800 0.003 0.000 2.712 63 G HA2 -0.272 3.688 3.960 0.001 0.000 0.683 63 G HA3 -0.272 3.688 3.960 0.001 0.000 0.683 63 G C -0.884 174.001 174.900 -0.025 0.000 1.320 63 G CA -0.463 44.628 45.100 -0.016 0.000 0.847 63 G HN 0.260 nan 8.290 nan 0.000 0.553 64 Q N 0.151 119.936 119.800 -0.025 0.000 2.398 64 Q HA 0.074 4.415 4.340 0.001 0.000 0.329 64 Q C 1.134 177.119 176.000 -0.025 0.000 1.079 64 Q CA 1.151 56.943 55.803 -0.019 0.000 1.041 64 Q CB 0.074 28.802 28.738 -0.017 0.000 1.084 64 Q HN 1.037 nan 8.270 nan 0.000 0.386 65 N N 3.874 122.572 118.700 -0.004 0.000 2.676 65 N HA -0.186 4.555 4.740 0.001 0.000 0.290 65 N C -2.331 173.170 175.510 -0.014 0.000 1.109 65 N CA 0.078 53.134 53.050 0.010 0.000 0.779 65 N CB 0.008 38.513 38.487 0.030 0.000 0.947 65 N HN 0.390 nan 8.380 nan 0.000 0.566 66 P HA -0.217 nan 4.420 nan 0.000 0.216 66 P C 1.218 178.512 177.300 -0.010 0.000 1.154 66 P CA 2.465 65.548 63.100 -0.028 0.000 0.865 66 P CB -0.152 31.567 31.700 0.031 0.000 0.789 67 A N -0.422 122.397 122.820 -0.002 0.000 1.971 67 A HA -0.299 4.021 4.320 0.001 0.000 0.222 67 A C 2.392 179.966 177.584 -0.016 0.000 1.182 67 A CA 2.488 54.513 52.037 -0.020 0.000 0.649 67 A CB -1.164 17.812 19.000 -0.039 0.000 0.818 67 A HN 0.080 nan 8.150 nan 0.000 0.458 68 R N -0.232 120.264 120.500 -0.008 0.000 2.093 68 R HA -0.045 4.295 4.340 0.001 0.000 0.224 68 R C 2.214 178.495 176.300 -0.030 0.000 1.101 68 R CA 1.774 57.869 56.100 -0.008 0.000 0.979 68 R CB -0.475 29.828 30.300 0.004 0.000 0.877 68 R HN 0.699 nan 8.270 nan 0.000 0.441 69 Q N -0.494 119.262 119.800 -0.075 0.000 2.119 69 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 69 Q C 2.059 178.045 176.000 -0.023 0.000 0.972 69 Q CA 1.454 57.182 55.803 -0.126 0.000 0.847 69 Q CB -0.138 28.361 28.738 -0.398 0.000 0.903 69 Q HN 0.439 nan 8.270 nan 0.000 0.433 70 A N 1.249 124.088 122.820 0.032 0.000 1.930 70 A HA -0.031 4.290 4.320 0.001 0.000 0.217 70 A C 2.296 179.899 177.584 0.033 0.000 1.175 70 A CA 1.428 53.514 52.037 0.081 0.000 0.627 70 A CB -0.573 18.469 19.000 0.070 0.000 0.815 70 A HN 0.373 nan 8.150 nan 0.000 0.443 71 A N -0.807 122.018 122.820 0.007 0.000 1.897 71 A HA -0.028 4.292 4.320 0.001 0.000 0.215 71 A C 2.206 179.793 177.584 0.005 0.000 1.181 71 A CA 1.710 53.747 52.037 -0.001 0.000 0.620 71 A CB -0.446 18.549 19.000 -0.008 0.000 0.821 71 A HN 0.410 nan 8.150 nan 0.000 0.443 72 M N -0.363 119.239 119.600 0.004 0.000 2.067 72 M HA -0.127 4.353 4.480 0.001 0.000 0.260 72 M C 2.183 178.490 176.300 0.011 0.000 1.069 72 M CA 2.068 57.370 55.300 0.003 0.000 1.117 72 M CB -1.105 31.491 32.600 -0.006 0.000 1.334 72 M HN 0.533 nan 8.290 nan 0.000 0.407 73 K N 0.342 120.756 120.400 0.024 0.000 2.152 73 K HA -0.095 4.225 4.320 0.001 0.000 0.206 73 K C 1.842 178.458 176.600 0.027 0.000 1.048 73 K CA 1.451 57.761 56.287 0.038 0.000 0.933 73 K CB -0.058 32.491 32.500 0.082 0.000 0.721 73 K HN 0.261 nan 8.250 nan 0.000 0.447 74 A N -0.179 122.656 122.820 0.024 0.000 2.015 74 A HA 0.063 4.383 4.320 0.001 0.000 0.219 74 A C 1.671 179.259 177.584 0.008 0.000 1.163 74 A CA 1.511 53.557 52.037 0.015 0.000 0.646 74 A CB -0.495 18.511 19.000 0.011 0.000 0.806 74 A HN 0.610 nan 8.150 nan 0.000 0.448 75 G N -2.645 106.160 108.800 0.007 0.000 2.211 75 G HA2 -0.146 3.815 3.960 0.001 0.000 0.201 75 G HA3 -0.146 3.815 3.960 0.001 0.000 0.201 75 G C 0.130 175.032 174.900 0.004 0.000 0.997 75 G CA -0.112 44.990 45.100 0.004 0.000 0.652 75 G HN 0.828 nan 8.290 nan 0.000 0.500 76 V N 3.676 123.592 119.914 0.003 0.000 2.485 76 V HA 0.319 4.439 4.120 0.001 0.000 0.287 76 V C -0.837 175.260 176.094 0.005 0.000 1.022 76 V CA -0.818 61.484 62.300 0.003 0.000 1.067 76 V CB 0.537 32.361 31.823 0.001 0.000 0.967 76 V HN 0.314 nan 8.190 nan 0.000 0.479 77 P HA 0.012 nan 4.420 nan 0.000 0.268 77 P C 0.540 177.845 177.300 0.008 0.000 1.208 77 P CA -0.114 62.989 63.100 0.006 0.000 0.777 77 P CB 0.550 32.254 31.700 0.006 0.000 0.875 78 Q N 0.798 120.602 119.800 0.007 0.000 2.297 78 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 78 Q C 0.928 176.935 176.000 0.011 0.000 0.962 78 Q CA 1.254 57.062 55.803 0.008 0.000 0.879 78 Q CB -0.423 28.318 28.738 0.005 0.000 0.947 78 Q HN 0.375 nan 8.270 nan 0.000 0.462 79 E N 1.489 121.696 120.200 0.011 0.000 2.409 79 E HA 0.044 4.395 4.350 0.001 0.000 0.198 79 E C 0.546 177.156 176.600 0.018 0.000 1.024 79 E CA 0.761 57.169 56.400 0.012 0.000 0.861 79 E CB -0.029 29.677 29.700 0.010 0.000 0.788 79 E HN 0.501 nan 8.360 nan 0.000 0.521 80 A N 0.223 123.055 122.820 0.020 0.000 2.260 80 A HA 0.563 4.884 4.320 0.001 0.000 0.278 80 A C 0.542 178.151 177.584 0.042 0.000 1.269 80 A CA 0.105 52.160 52.037 0.029 0.000 0.824 80 A CB 0.302 19.317 19.000 0.024 0.000 1.238 80 A HN 0.191 nan 8.150 nan 0.000 0.507 81 T N -3.688 110.904 114.554 0.064 0.000 2.896 81 T HA 0.774 5.125 4.350 0.001 0.000 0.297 81 T C -0.679 174.100 174.700 0.131 0.000 1.108 81 T CA -0.026 62.134 62.100 0.100 0.000 1.004 81 T CB 1.597 70.538 68.868 0.121 0.000 1.159 81 T HN 2.050 nan 8.240 nan 0.000 0.499 82 A N 1.759 124.682 122.820 0.172 0.000 2.549 82 A HA 0.869 5.189 4.320 0.001 0.000 0.297 82 A C -1.667 176.080 177.584 0.271 0.000 1.061 82 A CA -1.041 51.073 52.037 0.129 0.000 0.690 82 A CB 1.481 20.500 19.000 0.031 0.000 1.287 82 A HN 1.179 nan 8.150 nan 0.000 0.402 83 W N 0.819 122.108 121.300 -0.019 0.000 3.146 83 W HA 0.694 5.355 4.660 0.001 0.000 0.319 83 W C -0.324 176.181 176.519 -0.022 0.000 1.258 83 W CA -0.869 56.464 57.345 -0.021 0.000 1.189 83 W CB 0.918 30.366 29.460 -0.021 0.000 1.412 83 W HN 1.192 nan 8.180 nan 0.000 0.567 84 G N 1.387 110.309 108.800 0.204 0.000 2.434 84 G HA2 0.809 4.769 3.960 0.001 0.000 0.330 84 G HA3 0.809 4.769 3.960 0.001 0.000 0.330 84 G C -1.054 173.955 174.900 0.182 0.000 1.155 84 G CA -0.904 44.244 45.100 0.080 0.000 0.917 84 G HN 0.645 nan 8.290 nan 0.000 0.493 85 M N -0.534 119.112 119.600 0.078 0.000 2.644 85 M HA 0.667 5.148 4.480 0.001 0.000 0.273 85 M C -1.530 174.794 176.300 0.041 0.000 1.253 85 M CA -1.149 54.220 55.300 0.114 0.000 0.852 85 M CB 2.289 34.997 32.600 0.180 0.000 1.708 85 M HN 0.376 nan 8.290 nan 0.000 0.471 86 N N 0.658 119.387 118.700 0.048 0.000 2.621 86 N HA 0.297 5.037 4.740 0.001 0.000 0.271 86 N C -1.886 173.643 175.510 0.032 0.000 1.181 86 N CA -0.108 52.956 53.050 0.024 0.000 0.805 86 N CB 1.597 40.096 38.487 0.020 0.000 1.351 86 N HN 0.918 nan 8.380 nan 0.000 0.539 87 Q N 5.187 125.002 119.800 0.025 0.000 2.404 87 Q HA 0.367 4.707 4.340 0.001 0.000 0.368 87 Q C 0.324 176.343 176.000 0.032 0.000 0.939 87 Q CA -0.344 55.482 55.803 0.038 0.000 1.099 87 Q CB -0.079 28.686 28.738 0.044 0.000 1.284 87 Q HN 0.785 nan 8.270 nan 0.000 0.421 88 L N -2.000 119.235 121.223 0.021 0.000 6.032 88 L HA -0.550 3.791 4.340 0.001 0.000 0.053 88 L C 1.490 178.365 176.870 0.007 0.000 2.286 88 L CA 1.498 56.347 54.840 0.016 0.000 1.682 88 L CB -1.574 40.509 42.059 0.040 0.000 2.737 88 L HN 0.505 nan 8.230 nan 0.000 0.986 89 C N -0.133 119.189 119.300 0.036 0.000 2.411 89 C HA -0.067 4.393 4.460 0.001 0.000 0.279 89 C C 2.237 177.211 174.990 -0.028 0.000 1.288 89 C CA 0.677 59.719 59.018 0.040 0.000 1.764 89 C CB -1.816 25.976 27.740 0.087 0.000 1.974 89 C HN 0.865 nan 8.230 nan 0.000 0.498 90 G N 0.213 109.009 108.800 -0.008 0.000 2.920 90 G HA2 0.045 4.005 3.960 0.001 0.000 0.208 90 G HA3 0.045 4.005 3.960 0.001 0.000 0.208 90 G C 1.527 176.415 174.900 -0.020 0.000 1.159 90 G CA 0.632 45.727 45.100 -0.009 0.000 0.784 90 G HN 0.528 nan 8.290 nan 0.000 0.535 91 S N 0.893 116.577 115.700 -0.027 0.000 2.365 91 S HA -0.138 4.332 4.470 0.001 0.000 0.225 91 S C 2.527 177.087 174.600 -0.067 0.000 1.039 91 S CA 1.403 59.579 58.200 -0.040 0.000 1.033 91 S CB -0.519 62.657 63.200 -0.040 0.000 0.887 91 S HN 0.501 nan 8.310 nan 0.000 0.447 92 G N 0.461 109.219 108.800 -0.070 0.000 2.470 92 G HA2 -0.096 3.865 3.960 0.001 0.000 0.220 92 G HA3 -0.096 3.865 3.960 0.001 0.000 0.220 92 G C 1.303 176.157 174.900 -0.077 0.000 1.121 92 G CA 0.690 45.743 45.100 -0.079 0.000 0.766 92 G HN 0.433 nan 8.290 nan 0.000 0.553 93 L N -0.561 120.623 121.223 -0.065 0.000 2.470 93 L HA 0.461 4.801 4.340 0.001 0.000 0.219 93 L C 2.465 179.271 176.870 -0.107 0.000 1.071 93 L CA 0.684 55.488 54.840 -0.061 0.000 0.850 93 L CB -0.053 41.995 42.059 -0.018 0.000 1.040 93 L HN 0.083 nan 8.230 nan 0.000 0.475 94 R N 0.543 120.978 120.500 -0.109 0.000 2.096 94 R HA -0.002 4.338 4.340 0.001 0.000 0.235 94 R C 2.111 178.278 176.300 -0.222 0.000 1.127 94 R CA 1.647 57.640 56.100 -0.178 0.000 0.968 94 R CB -0.781 29.460 30.300 -0.099 0.000 0.861 94 R HN 0.431 nan 8.270 nan 0.000 0.440 95 A N -0.193 122.522 122.820 -0.175 0.000 1.908 95 A HA -0.121 4.199 4.320 0.001 0.000 0.218 95 A C 2.285 179.739 177.584 -0.216 0.000 1.181 95 A CA 1.864 53.772 52.037 -0.214 0.000 0.627 95 A CB -0.797 18.070 19.000 -0.222 0.000 0.818 95 A HN 0.178 nan 8.150 nan 0.000 0.445 96 V N -0.213 119.593 119.914 -0.180 0.000 2.392 96 V HA -0.271 3.850 4.120 0.001 0.000 0.249 96 V C 2.970 178.942 176.094 -0.204 0.000 1.059 96 V CA 2.045 64.251 62.300 -0.156 0.000 1.051 96 V CB -1.267 30.494 31.823 -0.104 0.000 0.658 96 V HN 0.624 nan 8.190 nan 0.000 0.455 97 A N -0.552 122.074 122.820 -0.323 0.000 1.968 97 A HA -0.009 4.311 4.320 0.001 0.000 0.217 97 A C 2.194 179.504 177.584 -0.456 0.000 1.169 97 A CA 1.184 52.892 52.037 -0.548 0.000 0.638 97 A CB -0.388 17.919 19.000 -1.154 0.000 0.812 97 A HN 0.497 nan 8.150 nan 0.000 0.446 98 L N -0.761 120.264 121.223 -0.330 0.000 2.093 98 L HA -0.098 4.242 4.340 0.001 0.000 0.208 98 L C 2.755 179.593 176.870 -0.052 0.000 1.085 98 L CA 1.066 55.821 54.840 -0.141 0.000 0.755 98 L CB -0.640 41.408 42.059 -0.018 0.000 0.904 98 L HN 0.489 nan 8.230 nan 0.000 0.435 99 G N -0.590 108.147 108.800 -0.106 0.000 2.421 99 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 99 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 99 G C 1.596 176.472 174.900 -0.041 0.000 1.143 99 G CA 0.292 45.352 45.100 -0.065 0.000 0.784 99 G HN 0.165 nan 8.290 nan 0.000 0.541 100 M N 0.283 119.839 119.600 -0.074 0.000 2.296 100 M HA 0.004 4.485 4.480 0.001 0.000 0.265 100 M C 2.202 178.500 176.300 -0.003 0.000 1.064 100 M CA 1.308 56.584 55.300 -0.040 0.000 1.109 100 M CB -0.422 32.143 32.600 -0.059 0.000 1.396 100 M HN 0.305 nan 8.290 nan 0.000 0.430 101 Q N -0.577 119.219 119.800 -0.007 0.000 2.212 101 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 101 Q C 1.931 177.961 176.000 0.050 0.000 0.950 101 Q CA 0.812 56.639 55.803 0.040 0.000 0.863 101 Q CB 0.100 28.867 28.738 0.049 0.000 0.944 101 Q HN 0.517 nan 8.270 nan 0.000 0.465 102 Q N 0.423 120.257 119.800 0.056 0.000 2.181 102 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 102 Q C 1.937 177.964 176.000 0.045 0.000 0.980 102 Q CA 1.278 57.120 55.803 0.065 0.000 0.862 102 Q CB -0.137 28.656 28.738 0.093 0.000 0.905 102 Q HN 0.492 nan 8.270 nan 0.000 0.429 103 I N -0.037 120.555 120.570 0.035 0.000 2.400 103 I HA -0.072 4.098 4.170 0.001 0.000 0.248 103 I C 2.226 178.361 176.117 0.030 0.000 1.109 103 I CA 0.711 62.028 61.300 0.028 0.000 1.425 103 I CB -0.414 37.599 38.000 0.021 0.000 1.094 103 I HN 0.001 nan 8.210 nan 0.000 0.425 104 A N 0.976 123.818 122.820 0.036 0.000 2.019 104 A HA -0.168 4.153 4.320 0.001 0.000 0.219 104 A C 2.205 179.811 177.584 0.037 0.000 1.164 104 A CA 2.123 54.183 52.037 0.039 0.000 0.644 104 A CB -1.020 18.011 19.000 0.053 0.000 0.805 104 A HN 0.525 nan 8.150 nan 0.000 0.449 105 T N -4.225 110.352 114.554 0.037 0.000 3.144 105 T HA 0.408 4.758 4.350 0.001 0.000 0.249 105 T C 1.288 176.003 174.700 0.026 0.000 1.089 105 T CA 0.871 62.990 62.100 0.032 0.000 0.989 105 T CB -0.073 68.815 68.868 0.034 0.000 0.992 105 T HN 1.574 nan 8.240 nan 0.000 0.540 106 G N 2.052 110.867 108.800 0.026 0.000 2.203 106 G HA2 -0.244 3.717 3.960 0.001 0.000 0.263 106 G HA3 -0.244 3.717 3.960 0.001 0.000 0.263 106 G C 0.388 175.301 174.900 0.022 0.000 1.012 106 G CA 0.344 45.457 45.100 0.022 0.000 0.749 106 G HN 0.573 nan 8.290 nan 0.000 0.512 107 D N 0.276 120.692 120.400 0.026 0.000 2.340 107 D HA 0.448 5.088 4.640 0.001 0.000 0.220 107 D C 1.124 177.443 176.300 0.032 0.000 1.039 107 D CA 1.305 55.321 54.000 0.026 0.000 0.866 107 D CB 0.449 41.266 40.800 0.028 0.000 0.913 107 D HN 1.037 nan 8.370 nan 0.000 0.523 108 A N -0.789 122.049 122.820 0.031 0.000 2.590 108 A HA 0.419 4.740 4.320 0.001 0.000 0.294 108 A C 0.387 177.985 177.584 0.024 0.000 1.046 108 A CA -0.484 51.572 52.037 0.031 0.000 0.684 108 A CB 0.993 20.018 19.000 0.042 0.000 1.279 108 A HN -0.108 nan 8.150 nan 0.000 0.415 109 S N -0.182 115.530 115.700 0.020 0.000 2.371 109 S HA 0.361 4.831 4.470 0.001 0.000 0.219 109 S C 0.475 175.082 174.600 0.012 0.000 1.040 109 S CA 0.943 59.152 58.200 0.015 0.000 0.958 109 S CB -0.046 63.161 63.200 0.013 0.000 0.860 109 S HN 0.547 nan 8.310 nan 0.000 0.487 110 I N 2.251 122.828 120.570 0.011 0.000 2.500 110 I HA 0.339 4.509 4.170 0.001 0.000 0.286 110 I C -1.598 174.520 176.117 0.001 0.000 1.063 110 I CA -0.464 60.839 61.300 0.005 0.000 1.062 110 I CB 1.837 39.840 38.000 0.004 0.000 1.223 110 I HN 0.096 nan 8.210 nan 0.000 0.435 111 I N 6.952 127.517 120.570 -0.008 0.000 2.493 111 I HA 0.431 4.601 4.170 0.001 0.000 0.298 111 I C -0.043 176.048 176.117 -0.043 0.000 0.998 111 I CA -1.038 60.247 61.300 -0.025 0.000 1.137 111 I CB 1.977 39.959 38.000 -0.031 0.000 1.310 111 I HN 0.060 nan 8.210 nan 0.000 0.445 112 V N 4.627 124.504 119.914 -0.062 0.000 2.370 112 V HA 0.783 4.903 4.120 0.001 0.000 0.283 112 V C 0.263 176.286 176.094 -0.118 0.000 1.023 112 V CA -0.514 61.743 62.300 -0.071 0.000 0.857 112 V CB 1.201 32.990 31.823 -0.057 0.000 0.985 112 V HN 0.905 nan 8.190 nan 0.000 0.443 113 A N 3.646 126.399 122.820 -0.112 0.000 2.414 113 A HA 1.056 5.376 4.320 0.001 0.000 0.306 113 A C 0.142 177.653 177.584 -0.121 0.000 1.054 113 A CA 0.112 52.057 52.037 -0.153 0.000 0.724 113 A CB 2.074 20.978 19.000 -0.159 0.000 1.267 113 A HN 1.435 nan 8.150 nan 0.000 0.418 114 G N -0.496 108.219 108.800 -0.142 0.000 2.399 114 G HA2 0.646 4.607 3.960 0.001 0.000 0.256 114 G HA3 0.646 4.607 3.960 0.001 0.000 0.256 114 G C -0.282 174.546 174.900 -0.121 0.000 1.236 114 G CA 0.441 45.476 45.100 -0.108 0.000 0.914 114 G HN 1.893 nan 8.290 nan 0.000 0.482 115 G N -1.046 107.694 108.800 -0.099 0.000 2.727 115 G HA2 0.852 4.812 3.960 0.001 0.000 0.289 115 G HA3 0.852 4.812 3.960 0.001 0.000 0.289 115 G C -0.746 174.097 174.900 -0.096 0.000 1.418 115 G CA 0.021 45.061 45.100 -0.100 0.000 0.818 115 G HN 1.720 nan 8.290 nan 0.000 0.486 116 M N -0.776 118.767 119.600 -0.096 0.000 2.373 116 M HA 0.805 5.286 4.480 0.001 0.000 0.290 116 M C -2.035 174.205 176.300 -0.101 0.000 1.143 116 M CA -0.819 54.417 55.300 -0.107 0.000 0.949 116 M CB 2.568 35.104 32.600 -0.106 0.000 1.756 116 M HN 0.464 nan 8.290 nan 0.000 0.494 117 E N 1.101 121.234 120.200 -0.113 0.000 2.314 117 E HA 0.667 5.017 4.350 0.001 0.000 0.272 117 E C -1.780 174.767 176.600 -0.089 0.000 0.884 117 E CA -0.351 55.990 56.400 -0.097 0.000 0.753 117 E CB 2.627 32.260 29.700 -0.113 0.000 1.213 117 E HN 0.688 nan 8.360 nan 0.000 0.432 118 S N 4.572 120.236 115.700 -0.060 0.000 2.542 118 S HA 0.276 4.747 4.470 0.001 0.000 0.245 118 S C 0.426 175.040 174.600 0.023 0.000 1.325 118 S CA -0.410 57.773 58.200 -0.029 0.000 1.176 118 S CB 0.054 63.223 63.200 -0.053 0.000 1.045 118 S HN 0.699 nan 8.310 nan 0.000 0.481 119 M N 2.073 121.717 119.600 0.073 0.000 2.476 119 M HA -0.005 4.475 4.480 0.001 0.000 0.262 119 M C 1.987 178.484 176.300 0.328 0.000 1.079 119 M CA 0.763 56.161 55.300 0.163 0.000 1.104 119 M CB -0.208 32.467 32.600 0.125 0.000 1.409 119 M HN 0.548 nan 8.290 nan 0.000 0.467 120 S N 0.397 116.201 115.700 0.173 0.000 2.387 120 S HA 0.029 4.499 4.470 0.001 0.000 0.226 120 S C 1.749 176.334 174.600 -0.025 0.000 1.026 120 S CA 1.006 59.166 58.200 -0.067 0.000 0.972 120 S CB -0.028 63.076 63.200 -0.161 0.000 0.814 120 S HN 0.431 nan 8.310 nan 0.000 0.477 121 M N 1.131 120.737 119.600 0.010 0.000 2.561 121 M HA 0.291 4.772 4.480 0.001 0.000 0.238 121 M C 0.764 177.081 176.300 0.028 0.000 1.131 121 M CA -0.148 55.157 55.300 0.010 0.000 1.046 121 M CB -1.408 31.193 32.600 0.001 0.000 1.532 121 M HN 0.142 nan 8.290 nan 0.000 0.497 122 A N 3.935 126.780 122.820 0.042 0.000 2.522 122 A HA 0.327 4.647 4.320 0.001 0.000 0.256 122 A C -1.881 175.713 177.584 0.016 0.000 1.086 122 A CA -0.792 51.261 52.037 0.026 0.000 0.763 122 A CB -0.782 18.231 19.000 0.023 0.000 1.024 122 A HN 0.171 nan 8.150 nan 0.000 0.502 123 P HA 0.273 nan 4.420 nan 0.000 0.276 123 P C -0.709 176.586 177.300 -0.009 0.000 1.261 123 P CA -0.215 62.916 63.100 0.052 0.000 0.800 123 P CB 0.568 32.306 31.700 0.063 0.000 1.066 124 H N -1.196 117.905 119.070 0.052 0.000 2.487 124 H HA 0.410 4.967 4.556 0.001 0.000 0.333 124 H C 0.306 175.672 175.328 0.063 0.000 1.114 124 H CA 0.017 56.099 56.048 0.056 0.000 1.310 124 H CB 0.475 30.267 29.762 0.051 0.000 1.462 124 H HN 0.594 nan 8.280 nan 0.000 0.516 125 C N 1.158 120.559 119.300 0.169 0.000 2.971 125 C HA 0.998 5.459 4.460 0.001 0.000 0.310 125 C C -0.702 174.391 174.990 0.171 0.000 1.285 125 C CA -0.657 58.445 59.018 0.140 0.000 1.593 125 C CB 0.781 28.576 27.740 0.091 0.000 2.076 125 C HN 0.999 nan 8.230 nan 0.000 0.472 126 A N 0.713 123.635 122.820 0.170 0.000 2.532 126 A HA 0.580 4.901 4.320 0.001 0.000 0.296 126 A C -1.158 176.503 177.584 0.129 0.000 1.058 126 A CA -0.216 51.942 52.037 0.203 0.000 0.729 126 A CB 0.545 19.765 19.000 0.365 0.000 1.285 126 A HN 1.289 nan 8.150 nan 0.000 0.396 127 H N 3.601 122.680 119.070 0.015 0.000 2.864 127 H HA 0.459 5.016 4.556 0.001 0.000 0.281 127 H C -0.563 174.699 175.328 -0.110 0.000 1.093 127 H CA 0.326 56.354 56.048 -0.032 0.000 1.453 127 H CB 0.624 30.372 29.762 -0.022 0.000 1.462 127 H HN 0.576 nan 8.280 nan 0.000 0.480 128 L N 5.060 126.011 121.223 -0.452 0.000 3.086 128 L HA 0.179 4.519 4.340 0.001 0.000 0.274 128 L C 2.276 178.915 176.870 -0.386 0.000 1.184 128 L CA -0.161 54.432 54.840 -0.412 0.000 1.002 128 L CB 0.292 42.167 42.059 -0.306 0.000 1.383 128 L HN 0.514 nan 8.230 nan 0.000 0.582 129 R N 0.772 120.967 120.500 -0.510 0.000 2.103 129 R HA -0.118 4.223 4.340 0.001 0.000 0.242 129 R C 2.159 178.334 176.300 -0.209 0.000 1.142 129 R CA 1.617 57.531 56.100 -0.309 0.000 0.960 129 R CB -0.678 29.454 30.300 -0.279 0.000 0.858 129 R HN 0.364 nan 8.270 nan 0.000 0.439 130 G N 0.498 109.171 108.800 -0.211 0.000 2.586 130 G HA2 0.130 4.091 3.960 0.001 0.000 0.215 130 G HA3 0.130 4.091 3.960 0.001 0.000 0.215 130 G C 0.661 175.501 174.900 -0.100 0.000 1.128 130 G CA 0.510 45.552 45.100 -0.096 0.000 0.774 130 G HN 0.661 nan 8.290 nan 0.000 0.543 131 G N -1.892 106.820 108.800 -0.146 0.000 2.828 131 G HA2 0.035 3.995 3.960 0.001 0.000 0.463 131 G HA3 0.035 3.995 3.960 0.001 0.000 0.463 131 G C -0.601 174.211 174.900 -0.145 0.000 1.394 131 G CA -0.348 44.674 45.100 -0.130 0.000 0.862 131 G HN 1.019 nan 8.290 nan 0.000 0.540 132 V N 1.728 121.571 119.914 -0.118 0.000 2.538 132 V HA 0.277 4.397 4.120 0.001 0.000 0.265 132 V C 1.194 177.275 176.094 -0.021 0.000 0.977 132 V CA -0.306 61.938 62.300 -0.094 0.000 0.852 132 V CB 1.073 32.795 31.823 -0.168 0.000 1.058 132 V HN 0.827 nan 8.190 nan 0.000 0.462 133 K N 2.235 122.628 120.400 -0.011 0.000 2.074 133 K HA -0.053 4.267 4.320 0.001 0.000 0.209 133 K C 0.579 177.192 176.600 0.022 0.000 1.048 133 K CA 1.725 58.014 56.287 0.004 0.000 0.926 133 K CB 0.189 32.691 32.500 0.004 0.000 0.713 133 K HN 0.670 nan 8.250 nan 0.000 0.444 134 M N -2.105 117.516 119.600 0.035 0.000 2.449 134 M HA 0.378 4.859 4.480 0.001 0.000 0.291 134 M C -1.409 174.930 176.300 0.065 0.000 1.148 134 M CA 0.279 55.607 55.300 0.047 0.000 0.925 134 M CB 2.344 34.963 32.600 0.032 0.000 1.767 134 M HN 0.328 nan 8.290 nan 0.000 0.503 135 G N 2.402 111.247 108.800 0.075 0.000 2.619 135 G HA2 -0.020 3.941 3.960 0.001 0.000 0.686 135 G HA3 -0.020 3.941 3.960 0.001 0.000 0.686 135 G C -1.673 173.301 174.900 0.124 0.000 1.256 135 G CA -0.551 44.598 45.100 0.081 0.000 0.826 135 G HN 0.874 nan 8.290 nan 0.000 0.619 136 D N -0.302 120.150 120.400 0.087 0.000 2.368 136 D HA 0.586 5.226 4.640 0.001 0.000 0.240 136 D C 0.620 177.026 176.300 0.176 0.000 1.169 136 D CA 1.023 55.059 54.000 0.060 0.000 0.906 136 D CB 0.506 41.301 40.800 -0.009 0.000 1.187 136 D HN 0.708 nan 8.370 nan 0.000 0.435 137 F N -2.336 117.626 119.950 0.021 0.000 2.629 137 F HA 0.584 5.111 4.527 0.000 0.000 0.316 137 F C -0.459 175.360 175.800 0.032 0.000 1.081 137 F CA -1.366 56.651 58.000 0.028 0.000 0.954 137 F CB 1.207 40.225 39.000 0.031 0.000 1.337 137 F HN -0.114 nan 8.300 nan 0.000 0.474 138 K N 2.376 122.873 120.400 0.161 0.000 2.201 138 K HA 0.439 4.760 4.320 0.001 0.000 0.278 138 K C -0.724 175.946 176.600 0.118 0.000 1.027 138 K CA -0.753 55.571 56.287 0.061 0.000 0.909 138 K CB 1.158 33.714 32.500 0.092 0.000 1.062 138 K HN 0.518 nan 8.250 nan 0.000 0.465 139 M N 4.343 123.961 119.600 0.030 0.000 2.084 139 M HA 0.266 4.746 4.480 0.001 0.000 0.351 139 M C -0.478 175.951 176.300 0.214 0.000 1.240 139 M CA -0.577 54.794 55.300 0.118 0.000 1.083 139 M CB 0.536 33.148 32.600 0.020 0.000 1.593 139 M HN 0.396 nan 8.290 nan 0.000 0.463 140 I N 2.879 123.576 120.570 0.212 0.000 2.342 140 I HA 0.121 4.291 4.170 0.001 0.000 0.291 140 I C 0.437 176.602 176.117 0.079 0.000 1.010 140 I CA -0.490 60.907 61.300 0.161 0.000 1.308 140 I CB 0.870 38.928 38.000 0.096 0.000 1.400 140 I HN 0.488 nan 8.210 nan 0.000 0.488 141 D N 5.125 125.507 120.400 -0.030 0.000 2.344 141 D HA 0.011 4.651 4.640 0.001 0.000 0.253 141 D C 1.442 177.623 176.300 -0.199 0.000 1.255 141 D CA -0.018 53.714 54.000 -0.447 0.000 0.894 141 D CB 1.027 41.652 40.800 -0.292 0.000 1.067 141 D HN 0.697 nan 8.370 nan 0.000 0.492 142 T N 1.285 115.729 114.554 -0.183 0.000 2.881 142 T HA -0.215 4.136 4.350 0.001 0.000 0.270 142 T C 1.946 176.605 174.700 -0.068 0.000 1.068 142 T CA 0.736 62.786 62.100 -0.083 0.000 1.131 142 T CB -0.186 68.651 68.868 -0.051 0.000 0.871 142 T HN 0.487 nan 8.240 nan 0.000 0.479 143 M N 0.519 120.073 119.600 -0.076 0.000 2.086 143 M HA 0.029 4.510 4.480 0.001 0.000 0.261 143 M C 2.129 178.396 176.300 -0.054 0.000 1.067 143 M CA 1.735 57.004 55.300 -0.051 0.000 1.116 143 M CB -0.257 32.330 32.600 -0.023 0.000 1.348 143 M HN 0.278 nan 8.290 nan 0.000 0.407 144 I N 0.127 120.672 120.570 -0.043 0.000 2.233 144 I HA -0.257 3.913 4.170 0.001 0.000 0.243 144 I C 2.425 178.523 176.117 -0.032 0.000 1.093 144 I CA 1.173 62.464 61.300 -0.015 0.000 1.380 144 I CB -0.465 37.559 38.000 0.041 0.000 1.067 144 I HN 0.300 nan 8.210 nan 0.000 0.413 145 K N 1.267 121.648 120.400 -0.031 0.000 2.031 145 K HA -0.142 4.178 4.320 0.001 0.000 0.205 145 K C 1.368 177.935 176.600 -0.054 0.000 1.049 145 K CA 1.702 57.969 56.287 -0.034 0.000 0.939 145 K CB -0.075 32.411 32.500 -0.022 0.000 0.717 145 K HN 0.135 nan 8.250 nan 0.000 0.438 146 D N -1.336 119.033 120.400 -0.052 0.000 2.354 146 D HA 0.115 4.755 4.640 0.001 0.000 0.209 146 D C 1.283 177.551 176.300 -0.053 0.000 1.015 146 D CA 0.951 54.919 54.000 -0.053 0.000 0.867 146 D CB 0.784 41.560 40.800 -0.040 0.000 0.933 146 D HN 0.449 nan 8.370 nan 0.000 0.520 147 G N -0.540 108.225 108.800 -0.058 0.000 2.707 147 G HA2 0.128 4.089 3.960 0.001 0.000 0.198 147 G HA3 0.128 4.089 3.960 0.001 0.000 0.198 147 G C 1.165 176.026 174.900 -0.066 0.000 1.065 147 G CA -0.114 44.952 45.100 -0.056 0.000 0.763 147 G HN 0.180 nan 8.290 nan 0.000 0.625 148 L N 1.075 122.232 121.223 -0.109 0.000 2.858 148 L HA 0.331 4.672 4.340 0.001 0.000 0.251 148 L C 0.002 176.690 176.870 -0.303 0.000 1.149 148 L CA 0.298 55.000 54.840 -0.230 0.000 0.955 148 L CB 1.332 43.224 42.059 -0.278 0.000 1.289 148 L HN -0.054 nan 8.230 nan 0.000 0.542 149 T N -0.645 113.821 114.554 -0.147 0.000 2.792 149 T HA 0.174 4.525 4.350 0.001 0.000 0.280 149 T C -0.749 173.899 174.700 -0.086 0.000 0.990 149 T CA -0.490 61.556 62.100 -0.091 0.000 0.960 149 T CB 2.075 70.917 68.868 -0.043 0.000 0.939 149 T HN -0.080 nan 8.240 nan 0.000 0.439 150 D N 2.107 122.470 120.400 -0.062 0.000 2.417 150 D HA 0.335 4.975 4.640 0.001 0.000 0.250 150 D C 1.021 177.196 176.300 -0.209 0.000 1.166 150 D CA -0.149 53.802 54.000 -0.083 0.000 0.881 150 D CB 0.676 41.461 40.800 -0.025 0.000 1.164 150 D HN 0.588 nan 8.370 nan 0.000 0.467 151 A N 3.338 125.913 122.820 -0.408 0.000 2.235 151 A HA 0.028 4.349 4.320 0.001 0.000 0.208 151 A C 0.973 178.132 177.584 -0.708 0.000 1.172 151 A CA 0.509 52.194 52.037 -0.588 0.000 0.786 151 A CB -0.343 18.215 19.000 -0.736 0.000 0.804 151 A HN 0.618 nan 8.150 nan 0.000 0.479 152 F N -3.387 116.451 119.950 -0.186 0.000 2.553 152 F HA 0.228 4.756 4.527 0.001 0.000 0.282 152 F C 1.393 176.823 175.800 -0.616 0.000 1.089 152 F CA 0.372 58.141 58.000 -0.385 0.000 1.411 152 F CB -0.063 38.683 39.000 -0.424 0.000 1.125 152 F HN 0.210 nan 8.300 nan 0.000 0.610 153 Y N -0.462 119.740 120.300 -0.163 0.000 2.481 153 Y HA 0.435 4.986 4.550 0.001 0.000 0.247 153 Y C 1.883 177.456 175.900 -0.545 0.000 1.151 153 Y CA 0.064 57.910 58.100 -0.423 0.000 1.238 153 Y CB 0.464 38.482 38.460 -0.737 0.000 1.179 153 Y HN 0.138 nan 8.280 nan 0.000 0.524 154 G N 0.219 108.863 108.800 -0.260 0.000 2.189 154 G HA2 -0.358 3.603 3.960 0.001 0.000 0.267 154 G HA3 -0.358 3.603 3.960 0.001 0.000 0.267 154 G C -0.109 174.783 174.900 -0.012 0.000 0.975 154 G CA 0.747 45.775 45.100 -0.119 0.000 0.644 154 G HN 0.453 nan 8.290 nan 0.000 0.537 155 Y N -1.096 119.268 120.300 0.106 0.000 2.602 155 Y HA 0.820 5.370 4.550 0.001 0.000 0.330 155 Y C 0.494 176.448 175.900 0.089 0.000 1.114 155 Y CA -2.756 55.406 58.100 0.103 0.000 1.182 155 Y CB 0.374 38.889 38.460 0.091 0.000 1.305 155 Y HN 0.252 nan 8.280 nan 0.000 0.502 156 H N 2.351 121.589 119.070 0.279 0.000 2.852 156 H HA 0.075 4.631 4.556 0.001 0.000 0.362 156 H C 1.060 176.402 175.328 0.025 0.000 1.122 156 H CA 0.320 56.452 56.048 0.140 0.000 1.419 156 H CB 1.082 30.952 29.762 0.180 0.000 1.401 156 H HN 0.848 nan 8.280 nan 0.000 0.609 157 M N 3.051 122.649 119.600 -0.004 0.000 2.346 157 M HA -0.098 4.382 4.480 0.001 0.000 0.263 157 M C 2.187 178.361 176.300 -0.211 0.000 1.064 157 M CA 1.204 56.552 55.300 0.081 0.000 1.083 157 M CB -1.243 31.487 32.600 0.217 0.000 1.399 157 M HN 0.751 nan 8.290 nan 0.000 0.435 158 G N -0.338 108.171 108.800 -0.485 0.000 2.443 158 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 158 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 158 G C 1.543 175.665 174.900 -1.296 0.000 1.131 158 G CA 1.157 45.141 45.100 -1.859 0.000 0.775 158 G HN 0.399 nan 8.290 nan 0.000 0.547 159 T N 0.800 114.883 114.554 -0.785 0.000 2.942 159 T HA -0.092 4.258 4.350 0.001 0.000 0.265 159 T C 2.812 177.239 174.700 -0.455 0.000 1.062 159 T CA 1.782 63.528 62.100 -0.590 0.000 1.139 159 T CB -0.378 68.019 68.868 -0.786 0.000 0.883 159 T HN 0.552 nan 8.240 nan 0.000 0.468 160 T N 0.753 115.155 114.554 -0.252 0.000 2.881 160 T HA 0.065 4.416 4.350 0.001 0.000 0.270 160 T C 2.133 176.702 174.700 -0.219 0.000 1.068 160 T CA 1.041 63.071 62.100 -0.117 0.000 1.131 160 T CB -0.380 68.503 68.868 0.025 0.000 0.871 160 T HN 0.299 nan 8.240 nan 0.000 0.479 161 A N 1.235 123.793 122.820 -0.435 0.000 2.016 161 A HA 0.084 4.404 4.320 0.001 0.000 0.217 161 A C 2.432 179.837 177.584 -0.299 0.000 1.162 161 A CA 0.777 52.543 52.037 -0.453 0.000 0.662 161 A CB -0.313 18.070 19.000 -1.029 0.000 0.812 161 A HN 0.425 nan 8.150 nan 0.000 0.450 162 E N 0.705 120.718 120.200 -0.313 0.000 2.107 162 E HA -0.130 4.221 4.350 0.001 0.000 0.191 162 E C 1.485 178.001 176.600 -0.140 0.000 0.982 162 E CA 0.775 57.059 56.400 -0.194 0.000 0.809 162 E CB -0.303 29.280 29.700 -0.194 0.000 0.756 162 E HN 0.550 nan 8.360 nan 0.000 0.459 163 N N 0.672 119.276 118.700 -0.159 0.000 2.039 163 N HA -0.133 4.607 4.740 0.001 0.000 0.193 163 N C 2.129 177.617 175.510 -0.037 0.000 1.044 163 N CA 1.152 54.141 53.050 -0.102 0.000 0.847 163 N CB -0.697 37.725 38.487 -0.108 0.000 1.030 163 N HN -0.003 nan 8.380 nan 0.000 0.422 164 V N 1.898 121.799 119.914 -0.023 0.000 2.282 164 V HA -0.260 3.860 4.120 0.001 0.000 0.249 164 V C 2.495 178.650 176.094 0.103 0.000 1.057 164 V CA 1.908 64.247 62.300 0.065 0.000 1.032 164 V CB -1.216 30.621 31.823 0.023 0.000 0.645 164 V HN 0.327 nan 8.190 nan 0.000 0.447 165 A N -0.245 122.585 122.820 0.017 0.000 1.873 165 A HA -0.311 4.010 4.320 0.001 0.000 0.218 165 A C 2.332 179.950 177.584 0.057 0.000 1.193 165 A CA 2.402 54.455 52.037 0.027 0.000 0.629 165 A CB -0.551 18.436 19.000 -0.021 0.000 0.826 165 A HN 0.551 nan 8.150 nan 0.000 0.447 166 K N -0.869 119.543 120.400 0.020 0.000 2.057 166 K HA -0.195 4.126 4.320 0.001 0.000 0.207 166 K C 2.401 179.012 176.600 0.018 0.000 1.049 166 K CA 1.630 57.922 56.287 0.008 0.000 0.931 166 K CB -0.240 32.247 32.500 -0.021 0.000 0.714 166 K HN 0.638 nan 8.250 nan 0.000 0.440 167 Q N -0.639 119.183 119.800 0.038 0.000 2.045 167 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 167 Q C 1.465 177.414 176.000 -0.084 0.000 0.991 167 Q CA 1.871 57.663 55.803 -0.018 0.000 0.851 167 Q CB -0.126 28.645 28.738 0.055 0.000 0.911 167 Q HN 0.436 nan 8.270 nan 0.000 0.418 168 W N 0.382 121.655 121.300 -0.045 0.000 3.290 168 W HA 0.144 4.804 4.660 0.001 0.000 0.287 168 W C -0.144 176.354 176.519 -0.035 0.000 1.288 168 W CA -0.045 57.276 57.345 -0.041 0.000 1.725 168 W CB 0.321 29.753 29.460 -0.047 0.000 1.103 168 W HN 0.164 nan 8.180 nan 0.000 0.670 169 Q N 0.387 120.266 119.800 0.131 0.000 2.452 169 Q HA -0.215 4.126 4.340 0.001 0.000 0.318 169 Q C -0.440 175.610 176.000 0.084 0.000 1.386 169 Q CA 0.313 56.160 55.803 0.073 0.000 0.872 169 Q CB -2.279 26.483 28.738 0.039 0.000 1.151 169 Q HN 0.326 nan 8.270 nan 0.000 0.417 170 L N 1.610 122.885 121.223 0.086 0.000 2.283 170 L HA 0.234 4.574 4.340 0.001 0.000 0.287 170 L C 1.167 178.057 176.870 0.034 0.000 1.073 170 L CA -0.275 54.598 54.840 0.054 0.000 0.822 170 L CB 0.754 42.828 42.059 0.024 0.000 1.186 170 L HN 0.316 nan 8.230 nan 0.000 0.436 171 S N 2.534 118.254 115.700 0.034 0.000 2.589 171 S HA 0.103 4.574 4.470 0.001 0.000 0.265 171 S C 1.031 175.648 174.600 0.029 0.000 1.342 171 S CA -0.596 57.621 58.200 0.029 0.000 1.005 171 S CB 1.463 64.680 63.200 0.029 0.000 0.909 171 S HN 0.703 nan 8.310 nan 0.000 0.555 172 R N 1.041 121.558 120.500 0.028 0.000 2.091 172 R HA -0.121 4.219 4.340 0.001 0.000 0.238 172 R C 1.357 177.681 176.300 0.040 0.000 1.136 172 R CA 2.290 58.409 56.100 0.033 0.000 0.959 172 R CB -1.153 29.164 30.300 0.027 0.000 0.856 172 R HN 0.795 nan 8.270 nan 0.000 0.437 173 D N 0.241 120.663 120.400 0.036 0.000 2.106 173 D HA -0.212 4.429 4.640 0.001 0.000 0.191 173 D C 1.702 178.033 176.300 0.052 0.000 0.997 173 D CA 1.765 55.789 54.000 0.039 0.000 0.834 173 D CB -0.355 40.464 40.800 0.033 0.000 0.956 173 D HN 0.505 nan 8.370 nan 0.000 0.448 174 E N 0.218 120.449 120.200 0.052 0.000 2.058 174 E HA -0.227 4.124 4.350 0.001 0.000 0.194 174 E C 2.065 178.721 176.600 0.093 0.000 0.997 174 E CA 1.082 57.522 56.400 0.066 0.000 0.801 174 E CB 0.067 29.797 29.700 0.050 0.000 0.746 174 E HN 0.326 nan 8.360 nan 0.000 0.450 175 Q N 0.087 119.931 119.800 0.073 0.000 2.061 175 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 175 Q C 1.910 177.998 176.000 0.146 0.000 0.984 175 Q CA 1.638 57.498 55.803 0.095 0.000 0.846 175 Q CB -0.025 28.752 28.738 0.064 0.000 0.902 175 Q HN 0.304 nan 8.270 nan 0.000 0.421 176 D N 0.226 120.687 120.400 0.103 0.000 2.144 176 D HA -0.125 4.515 4.640 0.001 0.000 0.199 176 D C 1.727 178.079 176.300 0.088 0.000 0.984 176 D CA 1.248 55.301 54.000 0.088 0.000 0.834 176 D CB -0.232 40.602 40.800 0.058 0.000 0.955 176 D HN 0.271 nan 8.370 nan 0.000 0.465 177 A N 0.397 123.272 122.820 0.093 0.000 1.865 177 A HA -0.199 4.121 4.320 0.001 0.000 0.217 177 A C 2.177 179.820 177.584 0.098 0.000 1.191 177 A CA 1.219 53.304 52.037 0.080 0.000 0.623 177 A CB -1.177 17.871 19.000 0.081 0.000 0.826 177 A HN 0.266 nan 8.150 nan 0.000 0.444 178 F N 0.876 120.832 119.950 0.011 0.000 2.091 178 F HA -0.171 4.356 4.527 0.001 0.000 0.299 178 F C 2.605 178.408 175.800 0.005 0.000 1.103 178 F CA 1.587 59.593 58.000 0.009 0.000 1.228 178 F CB -0.391 38.615 39.000 0.010 0.000 0.984 178 F HN 0.268 nan 8.300 nan 0.000 0.477 179 A N -0.354 122.581 122.820 0.192 0.000 1.892 179 A HA -0.190 4.130 4.320 0.001 0.000 0.218 179 A C 2.266 179.831 177.584 -0.031 0.000 1.188 179 A CA 2.218 54.308 52.037 0.088 0.000 0.631 179 A CB -1.398 17.671 19.000 0.114 0.000 0.822 179 A HN 0.291 nan 8.150 nan 0.000 0.447 180 V N -0.434 119.466 119.914 -0.025 0.000 2.453 180 V HA -0.157 3.963 4.120 0.001 0.000 0.247 180 V C 3.004 179.043 176.094 -0.091 0.000 1.048 180 V CA 1.633 63.905 62.300 -0.047 0.000 1.049 180 V CB -1.120 30.689 31.823 -0.022 0.000 0.672 180 V HN 0.630 nan 8.190 nan 0.000 0.457 181 A N -0.498 122.243 122.820 -0.131 0.000 1.877 181 A HA -0.255 4.066 4.320 0.001 0.000 0.216 181 A C 2.552 180.004 177.584 -0.219 0.000 1.186 181 A CA 2.294 54.225 52.037 -0.176 0.000 0.620 181 A CB -0.949 17.918 19.000 -0.222 0.000 0.822 181 A HN 0.461 nan 8.150 nan 0.000 0.443 182 S N -0.978 114.534 115.700 -0.313 0.000 2.369 182 S HA -0.261 4.209 4.470 0.001 0.000 0.225 182 S C 2.236 176.754 174.600 -0.136 0.000 1.043 182 S CA 1.853 59.900 58.200 -0.255 0.000 1.074 182 S CB -0.431 62.620 63.200 -0.248 0.000 0.962 182 S HN 0.594 nan 8.310 nan 0.000 0.433 183 Q N 0.812 120.543 119.800 -0.116 0.000 2.135 183 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 183 Q C 2.039 177.978 176.000 -0.102 0.000 0.981 183 Q CA 1.430 57.174 55.803 -0.098 0.000 0.856 183 Q CB -0.773 27.910 28.738 -0.093 0.000 0.902 183 Q HN 0.708 nan 8.270 nan 0.000 0.425 184 N N 0.232 118.871 118.700 -0.101 0.000 2.216 184 N HA -0.099 4.641 4.740 0.001 0.000 0.183 184 N C 1.684 177.136 175.510 -0.096 0.000 1.017 184 N CA 0.586 53.578 53.050 -0.096 0.000 0.861 184 N CB 0.082 38.520 38.487 -0.082 0.000 0.986 184 N HN 0.174 nan 8.380 nan 0.000 0.428 185 K N 0.763 121.106 120.400 -0.095 0.000 2.097 185 K HA -0.010 4.311 4.320 0.001 0.000 0.205 185 K C 2.050 178.615 176.600 -0.058 0.000 1.050 185 K CA 0.925 57.162 56.287 -0.083 0.000 0.938 185 K CB 0.007 32.453 32.500 -0.089 0.000 0.718 185 K HN 0.132 nan 8.250 nan 0.000 0.442 186 A N 1.442 124.249 122.820 -0.023 0.000 1.897 186 A HA -0.178 4.143 4.320 0.001 0.000 0.215 186 A C 2.007 179.600 177.584 0.015 0.000 1.181 186 A CA 1.286 53.369 52.037 0.077 0.000 0.620 186 A CB -0.330 18.728 19.000 0.096 0.000 0.821 186 A HN 0.361 nan 8.150 nan 0.000 0.443 187 E N 0.042 120.183 120.200 -0.099 0.000 2.204 187 E HA -0.108 4.242 4.350 0.001 0.000 0.195 187 E C 1.977 178.487 176.600 -0.150 0.000 0.990 187 E CA 0.891 57.166 56.400 -0.208 0.000 0.821 187 E CB -0.184 29.338 29.700 -0.297 0.000 0.750 187 E HN 0.546 nan 8.360 nan 0.000 0.477 188 A N 1.167 123.915 122.820 -0.120 0.000 1.872 188 A HA 0.025 4.346 4.320 0.001 0.000 0.214 188 A C 2.386 179.877 177.584 -0.155 0.000 1.187 188 A CA 1.454 53.421 52.037 -0.117 0.000 0.614 188 A CB -0.655 18.283 19.000 -0.104 0.000 0.826 188 A HN 0.380 nan 8.150 nan 0.000 0.442 189 A N -0.862 121.828 122.820 -0.216 0.000 1.930 189 A HA -0.175 4.146 4.320 0.001 0.000 0.217 189 A C 2.191 179.506 177.584 -0.449 0.000 1.175 189 A CA 1.720 53.493 52.037 -0.441 0.000 0.627 189 A CB -0.533 18.014 19.000 -0.755 0.000 0.815 189 A HN 0.658 nan 8.150 nan 0.000 0.443 190 Q N -0.024 119.671 119.800 -0.175 0.000 2.046 190 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 190 Q C 1.499 177.490 176.000 -0.015 0.000 0.975 190 Q CA 1.628 57.452 55.803 0.034 0.000 0.836 190 Q CB -0.105 28.725 28.738 0.154 0.000 0.896 190 Q HN 0.617 nan 8.270 nan 0.000 0.428 191 K N 0.020 120.394 120.400 -0.043 0.000 2.525 191 K HA -0.040 4.281 4.320 0.001 0.000 0.192 191 K C 0.417 176.991 176.600 -0.043 0.000 1.029 191 K CA 0.585 56.859 56.287 -0.022 0.000 1.029 191 K CB 0.384 32.873 32.500 -0.018 0.000 0.814 191 K HN 0.239 nan 8.250 nan 0.000 0.503 192 D N -0.424 119.926 120.400 -0.084 0.000 2.392 192 D HA 0.049 4.689 4.640 0.001 0.000 0.206 192 D C 1.125 177.376 176.300 -0.081 0.000 1.046 192 D CA 0.673 54.623 54.000 -0.085 0.000 0.865 192 D CB 0.938 41.671 40.800 -0.111 0.000 0.969 192 D HN 0.307 nan 8.370 nan 0.000 0.509 193 G N 1.177 109.920 108.800 -0.094 0.000 2.163 193 G HA2 -0.295 3.665 3.960 0.001 0.000 0.213 193 G HA3 -0.295 3.665 3.960 0.001 0.000 0.213 193 G C 1.066 175.908 174.900 -0.097 0.000 0.991 193 G CA -0.118 44.944 45.100 -0.063 0.000 0.653 193 G HN 0.276 nan 8.290 nan 0.000 0.518 194 R N -0.801 119.564 120.500 -0.224 0.000 2.339 194 R HA 0.212 4.553 4.340 0.001 0.000 0.199 194 R C 1.231 177.391 176.300 -0.232 0.000 1.018 194 R CA 0.756 56.699 56.100 -0.262 0.000 1.036 194 R CB -0.181 29.896 30.300 -0.371 0.000 0.899 194 R HN 0.399 nan 8.270 nan 0.000 0.473 195 F N -0.016 119.910 119.950 -0.040 0.000 2.720 195 F HA 0.204 4.731 4.527 0.001 0.000 0.301 195 F C 2.003 177.742 175.800 -0.101 0.000 1.103 195 F CA -0.478 57.480 58.000 -0.070 0.000 1.291 195 F CB -0.043 38.933 39.000 -0.041 0.000 1.086 195 F HN -0.181 nan 8.300 nan 0.000 0.592 196 K N 0.812 121.259 120.400 0.078 0.000 2.009 196 K HA -0.190 4.130 4.320 0.001 0.000 0.210 196 K C 1.496 178.064 176.600 -0.054 0.000 1.049 196 K CA 2.109 58.409 56.287 0.021 0.000 0.929 196 K CB -0.105 32.404 32.500 0.016 0.000 0.714 196 K HN 0.002 nan 8.250 nan 0.000 0.440 197 D N 0.646 120.994 120.400 -0.087 0.000 2.103 197 D HA -0.226 4.415 4.640 0.001 0.000 0.190 197 D C 1.820 177.772 176.300 -0.580 0.000 0.997 197 D CA 1.929 55.819 54.000 -0.184 0.000 0.833 197 D CB -0.342 40.447 40.800 -0.019 0.000 0.961 197 D HN 0.561 nan 8.370 nan 0.000 0.447 198 E N 0.282 119.929 120.200 -0.922 0.000 2.268 198 E HA -0.100 4.251 4.350 0.001 0.000 0.195 198 E C 0.691 177.033 176.600 -0.431 0.000 0.995 198 E CA 0.370 56.068 56.400 -1.170 0.000 0.836 198 E CB -0.042 29.183 29.700 -0.793 0.000 0.763 198 E HN 0.284 nan 8.360 nan 0.000 0.491 199 I N 2.547 122.977 120.570 -0.234 0.000 2.371 199 I HA 0.090 4.261 4.170 0.001 0.000 0.290 199 I C -0.331 175.752 176.117 -0.056 0.000 1.028 199 I CA -0.749 60.491 61.300 -0.099 0.000 1.345 199 I CB 1.800 39.781 38.000 -0.031 0.000 1.407 199 I HN -0.034 nan 8.210 nan 0.000 0.501 200 V N 9.270 129.173 119.914 -0.019 0.000 2.394 200 V HA 0.484 4.604 4.120 0.001 0.000 0.282 200 V C -2.247 173.883 176.094 0.061 0.000 1.031 200 V CA -2.016 60.294 62.300 0.017 0.000 0.881 200 V CB 1.511 33.348 31.823 0.023 0.000 0.982 200 V HN 0.511 nan 8.190 nan 0.000 0.451 201 P HA 0.170 nan 4.420 nan 0.000 0.268 201 P C -1.340 176.049 177.300 0.149 0.000 1.208 201 P CA 0.285 63.446 63.100 0.102 0.000 0.777 201 P CB 0.201 31.936 31.700 0.058 0.000 0.875 202 F N 2.997 122.975 119.950 0.046 0.000 2.507 202 F HA 0.445 4.973 4.527 0.001 0.000 0.325 202 F C -0.754 175.081 175.800 0.059 0.000 1.116 202 F CA -1.073 56.938 58.000 0.020 0.000 0.930 202 F CB 0.931 39.908 39.000 -0.037 0.000 1.146 202 F HN 0.046 nan 8.300 nan 0.000 0.447 203 I N 7.294 127.535 120.570 -0.548 0.000 2.304 203 I HA 0.187 4.358 4.170 0.001 0.000 0.291 203 I C -0.281 175.634 176.117 -0.337 0.000 1.018 203 I CA -0.798 60.321 61.300 -0.303 0.000 1.260 203 I CB 0.821 38.665 38.000 -0.260 0.000 1.390 203 I HN 0.259 nan 8.210 nan 0.000 0.475 204 V N 7.244 127.204 119.914 0.077 0.000 2.326 204 V HA 0.100 4.221 4.120 0.001 0.000 0.249 204 V C 0.970 177.102 176.094 0.064 0.000 1.114 204 V CA -0.838 61.581 62.300 0.197 0.000 1.028 204 V CB -0.553 31.459 31.823 0.315 0.000 1.170 204 V HN 0.567 nan 8.190 nan 0.000 0.494 205 K N 3.284 123.683 120.400 -0.001 0.000 2.569 205 K HA 0.204 4.524 4.320 0.001 0.000 0.280 205 K C 0.556 177.171 176.600 0.025 0.000 0.984 205 K CA 0.670 56.953 56.287 -0.006 0.000 1.064 205 K CB 0.778 33.267 32.500 -0.019 0.000 0.866 205 K HN 0.874 nan 8.250 nan 0.000 0.492 206 G N 1.263 110.071 108.800 0.014 0.000 2.684 206 G HA2 0.316 4.277 3.960 0.001 0.000 0.290 206 G HA3 0.316 4.277 3.960 0.001 0.000 0.290 206 G C 0.377 175.283 174.900 0.010 0.000 1.425 206 G CA -0.672 44.439 45.100 0.018 0.000 0.822 206 G HN 0.436 nan 8.290 nan 0.000 0.482 207 R N -0.167 120.339 120.500 0.010 0.000 2.156 207 R HA 0.157 4.497 4.340 0.001 0.000 0.207 207 R C 0.597 176.900 176.300 0.004 0.000 1.040 207 R CA 0.445 56.549 56.100 0.006 0.000 1.013 207 R CB -0.105 30.199 30.300 0.006 0.000 0.931 207 R HN 0.303 nan 8.270 nan 0.000 0.465 208 K N 1.594 121.996 120.400 0.005 0.000 2.520 208 K HA 0.217 4.537 4.320 0.001 0.000 0.205 208 K C 0.023 176.625 176.600 0.003 0.000 1.035 208 K CA 0.585 56.874 56.287 0.003 0.000 1.188 208 K CB 0.266 32.767 32.500 0.002 0.000 0.894 208 K HN 0.506 nan 8.250 nan 0.000 0.497 209 G N 1.836 110.638 108.800 0.003 0.000 3.055 209 G HA2 -0.163 3.797 3.960 0.001 0.000 0.686 209 G HA3 -0.163 3.797 3.960 0.001 0.000 0.686 209 G C -0.837 174.066 174.900 0.004 0.000 1.087 209 G CA -1.002 44.099 45.100 0.001 0.000 0.779 209 G HN 0.137 nan 8.290 nan 0.000 0.599 210 D N -0.372 120.028 120.400 0.000 0.000 2.341 210 D HA 0.391 5.031 4.640 0.001 0.000 0.233 210 D C 1.029 177.334 176.300 0.010 0.000 1.270 210 D CA 0.819 54.819 54.000 0.000 0.000 0.883 210 D CB 0.427 41.219 40.800 -0.013 0.000 1.207 210 D HN 0.577 nan 8.370 nan 0.000 0.471 211 I N 0.476 121.058 120.570 0.019 0.000 2.611 211 I HA 0.025 4.195 4.170 0.001 0.000 0.287 211 I C -0.671 175.479 176.117 0.056 0.000 1.184 211 I CA -0.391 60.931 61.300 0.036 0.000 1.054 211 I CB 2.007 40.036 38.000 0.048 0.000 1.257 211 I HN 0.041 nan 8.210 nan 0.000 0.435 212 T N 5.606 120.187 114.554 0.046 0.000 2.729 212 T HA 0.367 4.718 4.350 0.001 0.000 0.296 212 T C -0.113 174.646 174.700 0.099 0.000 0.928 212 T CA -0.255 61.883 62.100 0.064 0.000 1.045 212 T CB 1.063 69.952 68.868 0.034 0.000 0.902 212 T HN 0.147 nan 8.240 nan 0.000 0.500 213 V N 4.849 124.872 119.914 0.182 0.000 2.370 213 V HA 0.393 4.513 4.120 0.001 0.000 0.283 213 V C 0.176 176.387 176.094 0.195 0.000 1.023 213 V CA -0.657 61.752 62.300 0.183 0.000 0.857 213 V CB 1.399 33.370 31.823 0.248 0.000 0.985 213 V HN 1.033 nan 8.190 nan 0.000 0.443 214 D N 2.736 123.207 120.400 0.118 0.000 2.672 214 D HA 0.396 5.036 4.640 0.001 0.000 0.287 214 D C -0.188 176.158 176.300 0.077 0.000 1.559 214 D CA 0.146 54.207 54.000 0.101 0.000 0.796 214 D CB 0.691 41.537 40.800 0.077 0.000 1.181 214 D HN 0.579 nan 8.370 nan 0.000 0.458 215 A N 0.083 122.943 122.820 0.066 0.000 2.393 215 A HA 0.512 4.832 4.320 0.001 0.000 0.306 215 A C -0.929 176.679 177.584 0.040 0.000 1.050 215 A CA -0.790 51.284 52.037 0.061 0.000 0.724 215 A CB 1.254 20.293 19.000 0.065 0.000 1.248 215 A HN 0.014 nan 8.150 nan 0.000 0.424 216 D N 2.349 122.769 120.400 0.034 0.000 2.389 216 D HA 0.050 4.690 4.640 0.001 0.000 0.263 216 D C 1.117 177.453 176.300 0.061 0.000 1.255 216 D CA 0.539 54.550 54.000 0.018 0.000 0.914 216 D CB 0.883 41.657 40.800 -0.044 0.000 1.116 216 D HN 0.764 nan 8.370 nan 0.000 0.502 217 E N 1.910 122.139 120.200 0.048 0.000 2.478 217 E HA -0.162 4.189 4.350 0.001 0.000 0.194 217 E C 1.137 177.817 176.600 0.134 0.000 1.045 217 E CA 0.106 56.540 56.400 0.057 0.000 0.868 217 E CB -0.037 29.653 29.700 -0.017 0.000 0.885 217 E HN 0.435 nan 8.360 nan 0.000 0.505 218 Y N 1.986 122.292 120.300 0.009 0.000 2.420 218 Y HA 0.210 4.760 4.550 0.001 0.000 0.292 218 Y C 0.698 176.626 175.900 0.046 0.000 1.119 218 Y CA -0.628 57.486 58.100 0.024 0.000 1.229 218 Y CB 0.228 38.701 38.460 0.020 0.000 1.026 218 Y HN -0.113 nan 8.280 nan 0.000 0.554 219 I N 4.110 124.699 120.570 0.033 0.000 2.752 219 I HA -0.077 4.093 4.170 0.001 0.000 0.289 219 I C 0.423 176.549 176.117 0.015 0.000 1.197 219 I CA 0.500 61.783 61.300 -0.027 0.000 1.432 219 I CB 0.216 38.235 38.000 0.032 0.000 1.359 219 I HN 0.154 nan 8.210 nan 0.000 0.571 220 R N 5.045 125.511 120.500 -0.057 0.000 2.407 220 R HA 0.500 4.841 4.340 0.001 0.000 0.303 220 R C -1.097 175.255 176.300 0.086 0.000 0.981 220 R CA -0.847 55.278 56.100 0.041 0.000 0.905 220 R CB 1.054 31.312 30.300 -0.069 0.000 1.099 220 R HN 0.467 nan 8.270 nan 0.000 0.459 221 H N 1.032 120.073 119.070 -0.049 0.000 2.481 221 H HA 0.322 4.878 4.556 0.001 0.000 0.339 221 H C 1.030 176.338 175.328 -0.032 0.000 1.131 221 H CA 0.278 56.306 56.048 -0.033 0.000 1.301 221 H CB 1.663 31.411 29.762 -0.023 0.000 1.476 221 H HN 0.988 nan 8.280 nan 0.000 0.529 222 G N 0.971 109.809 108.800 0.064 0.000 2.225 222 G HA2 -0.235 3.726 3.960 0.001 0.000 0.267 222 G HA3 -0.235 3.726 3.960 0.001 0.000 0.267 222 G C 0.371 175.275 174.900 0.007 0.000 1.024 222 G CA 0.197 45.314 45.100 0.029 0.000 0.784 222 G HN 0.914 nan 8.290 nan 0.000 0.507 223 A N 0.782 123.596 122.820 -0.009 0.000 2.473 223 A HA 0.590 4.911 4.320 0.001 0.000 0.282 223 A C 1.077 178.650 177.584 -0.019 0.000 1.163 223 A CA 1.159 53.185 52.037 -0.019 0.000 0.827 223 A CB -0.092 18.886 19.000 -0.038 0.000 1.098 223 A HN 1.711 nan 8.150 nan 0.000 0.515 224 T N 0.568 115.115 114.554 -0.010 0.000 2.943 224 T HA 0.428 4.778 4.350 0.001 0.000 0.284 224 T C 1.069 175.767 174.700 -0.004 0.000 1.015 224 T CA -0.754 61.341 62.100 -0.008 0.000 1.042 224 T CB 0.818 69.683 68.868 -0.004 0.000 1.055 224 T HN 0.267 nan 8.240 nan 0.000 0.500 225 L N 1.012 122.234 121.223 -0.001 0.000 2.013 225 L HA -0.063 4.277 4.340 0.001 0.000 0.212 225 L C 2.086 178.960 176.870 0.008 0.000 1.073 225 L CA 1.902 56.745 54.840 0.006 0.000 0.753 225 L CB -1.262 40.802 42.059 0.008 0.000 0.890 225 L HN 0.767 nan 8.230 nan 0.000 0.432 226 D N -1.065 119.338 120.400 0.005 0.000 2.116 226 D HA -0.190 4.450 4.640 0.001 0.000 0.193 226 D C 2.394 178.697 176.300 0.005 0.000 0.998 226 D CA 1.736 55.739 54.000 0.005 0.000 0.836 226 D CB -0.252 40.550 40.800 0.003 0.000 0.951 226 D HN 0.513 nan 8.370 nan 0.000 0.449 227 S N -0.266 115.436 115.700 0.003 0.000 2.419 227 S HA -0.176 4.295 4.470 0.001 0.000 0.233 227 S C 1.881 176.483 174.600 0.004 0.000 1.016 227 S CA 0.971 59.172 58.200 0.002 0.000 0.974 227 S CB -0.197 63.002 63.200 -0.001 0.000 0.786 227 S HN 0.094 nan 8.310 nan 0.000 0.492 228 M N 1.713 121.317 119.600 0.007 0.000 2.419 228 M HA 0.405 4.886 4.480 0.001 0.000 0.264 228 M C 1.894 178.205 176.300 0.018 0.000 1.082 228 M CA 0.999 56.307 55.300 0.014 0.000 1.119 228 M CB -0.564 32.047 32.600 0.018 0.000 1.398 228 M HN 0.439 nan 8.290 nan 0.000 0.453 229 A N -1.031 121.797 122.820 0.014 0.000 2.195 229 A HA 0.063 4.383 4.320 0.001 0.000 0.210 229 A C 1.806 179.396 177.584 0.010 0.000 1.165 229 A CA 0.460 52.506 52.037 0.015 0.000 0.806 229 A CB -0.411 18.598 19.000 0.014 0.000 0.847 229 A HN 0.492 nan 8.150 nan 0.000 0.482 230 K N -0.148 120.256 120.400 0.007 0.000 2.444 230 K HA 0.253 4.573 4.320 0.001 0.000 0.193 230 K C -0.328 176.274 176.600 0.002 0.000 1.024 230 K CA -0.043 56.246 56.287 0.004 0.000 1.077 230 K CB -0.012 32.489 32.500 0.003 0.000 0.833 230 K HN 0.414 nan 8.250 nan 0.000 0.517 231 L N 1.488 122.714 121.223 0.005 0.000 2.371 231 L HA 0.232 4.573 4.340 0.001 0.000 0.272 231 L C 0.464 177.332 176.870 -0.003 0.000 1.124 231 L CA -0.535 54.306 54.840 0.001 0.000 0.816 231 L CB 0.724 42.788 42.059 0.007 0.000 1.129 231 L HN -0.012 nan 8.230 nan 0.000 0.448 232 R N 2.208 122.699 120.500 -0.014 0.000 2.500 232 R HA 0.336 4.676 4.340 0.001 0.000 0.275 232 R C -2.275 174.005 176.300 -0.033 0.000 1.051 232 R CA -1.572 54.515 56.100 -0.022 0.000 1.088 232 R CB 0.626 30.909 30.300 -0.029 0.000 1.063 232 R HN 0.329 nan 8.270 nan 0.000 0.511 233 P HA -0.007 nan 4.420 nan 0.000 0.268 233 P C -0.680 176.554 177.300 -0.111 0.000 1.205 233 P CA 0.308 63.386 63.100 -0.036 0.000 0.771 233 P CB 0.969 32.661 31.700 -0.012 0.000 0.858 234 A N 1.300 123.994 122.820 -0.211 0.000 2.303 234 A HA 0.253 4.574 4.320 0.001 0.000 0.217 234 A C 0.644 177.725 177.584 -0.838 0.000 1.205 234 A CA 0.550 52.270 52.037 -0.528 0.000 0.875 234 A CB -0.542 18.044 19.000 -0.690 0.000 0.910 234 A HN 0.494 nan 8.150 nan 0.000 0.501 235 F N -1.184 118.718 119.950 -0.079 0.000 2.334 235 F HA 0.283 4.811 4.527 0.001 0.000 0.269 235 F C 0.215 175.967 175.800 -0.079 0.000 0.879 235 F CA -0.463 57.479 58.000 -0.096 0.000 1.102 235 F CB 0.263 39.180 39.000 -0.138 0.000 1.032 235 F HN 0.024 nan 8.300 nan 0.000 0.782 236 D N 0.644 121.111 120.400 0.112 0.000 2.256 236 D HA 0.251 4.892 4.640 0.001 0.000 0.240 236 D C 0.580 176.887 176.300 0.010 0.000 1.062 236 D CA -0.076 53.944 54.000 0.034 0.000 0.832 236 D CB 1.832 42.635 40.800 0.006 0.000 1.135 236 D HN -0.210 nan 8.370 nan 0.000 0.484 237 K N 1.622 122.022 120.400 0.001 0.000 2.362 237 K HA -0.060 4.260 4.320 0.001 0.000 0.200 237 K C 0.953 177.551 176.600 -0.004 0.000 1.046 237 K CA 0.841 57.124 56.287 -0.006 0.000 0.952 237 K CB 0.082 32.579 32.500 -0.005 0.000 0.753 237 K HN 0.631 nan 8.250 nan 0.000 0.466 238 E N -1.381 118.817 120.200 -0.003 0.000 2.624 238 E HA 0.221 4.572 4.350 0.001 0.000 0.210 238 E C 0.710 177.308 176.600 -0.003 0.000 0.997 238 E CA -0.356 56.042 56.400 -0.003 0.000 0.999 238 E CB 0.493 30.191 29.700 -0.004 0.000 1.040 238 E HN 0.062 nan 8.360 nan 0.000 0.469 239 G N 0.457 109.258 108.800 0.001 0.000 2.510 239 G HA2 0.205 4.166 3.960 0.001 0.000 0.280 239 G HA3 0.205 4.166 3.960 0.001 0.000 0.280 239 G C 0.385 175.292 174.900 0.011 0.000 1.386 239 G CA 0.322 45.423 45.100 0.003 0.000 1.047 239 G HN 0.093 nan 8.290 nan 0.000 0.527 240 T N -2.288 112.276 114.554 0.017 0.000 2.969 240 T HA 0.197 4.548 4.350 0.001 0.000 0.258 240 T C 0.323 175.052 174.700 0.049 0.000 0.962 240 T CA -0.018 62.098 62.100 0.026 0.000 0.903 240 T CB 0.093 68.972 68.868 0.018 0.000 1.177 240 T HN 0.189 nan 8.240 nan 0.000 0.511 241 V N 3.991 123.947 119.914 0.071 0.000 2.488 241 V HA 0.528 4.648 4.120 0.001 0.000 0.277 241 V C 0.796 176.980 176.094 0.151 0.000 1.046 241 V CA 0.042 62.424 62.300 0.137 0.000 0.986 241 V CB 0.887 32.800 31.823 0.150 0.000 0.989 241 V HN 0.720 nan 8.190 nan 0.000 0.475 242 T N 2.020 116.660 114.554 0.144 0.000 2.858 242 T HA 0.674 5.025 4.350 0.001 0.000 0.285 242 T C 1.029 175.789 174.700 0.101 0.000 1.052 242 T CA -0.064 62.078 62.100 0.069 0.000 1.009 242 T CB 1.921 70.818 68.868 0.047 0.000 1.241 242 T HN 0.559 nan 8.240 nan 0.000 0.542 243 A N 0.003 122.842 122.820 0.033 0.000 2.015 243 A HA 0.264 4.585 4.320 0.001 0.000 0.219 243 A C 2.234 179.874 177.584 0.094 0.000 1.163 243 A CA 1.670 53.744 52.037 0.061 0.000 0.646 243 A CB -1.504 17.507 19.000 0.019 0.000 0.806 243 A HN 1.083 nan 8.150 nan 0.000 0.448 244 G N 0.800 109.643 108.800 0.071 0.000 2.396 244 G HA2 -0.151 3.810 3.960 0.001 0.000 0.214 244 G HA3 -0.151 3.810 3.960 0.001 0.000 0.214 244 G C 0.936 175.887 174.900 0.086 0.000 1.166 244 G CA 0.883 46.018 45.100 0.058 0.000 0.793 244 G HN 0.747 nan 8.290 nan 0.000 0.533 245 N N 0.382 119.157 118.700 0.124 0.000 2.327 245 N HA 0.519 5.259 4.740 0.001 0.000 0.231 245 N C -0.062 175.580 175.510 0.219 0.000 1.130 245 N CA 0.131 53.278 53.050 0.161 0.000 0.845 245 N CB 0.584 39.164 38.487 0.154 0.000 1.073 245 N HN 0.314 nan 8.380 nan 0.000 0.496 246 A N -1.150 121.796 122.820 0.210 0.000 2.498 246 A HA 0.693 5.014 4.320 0.001 0.000 0.298 246 A C -0.027 177.587 177.584 0.050 0.000 1.075 246 A CA -0.737 51.414 52.037 0.190 0.000 0.714 246 A CB 1.214 20.514 19.000 0.500 0.000 1.299 246 A HN 0.160 nan 8.150 nan 0.000 0.407 247 S N -0.383 115.214 115.700 -0.171 0.000 2.592 247 S HA 0.465 4.935 4.470 0.001 0.000 0.256 247 S C 0.791 175.438 174.600 0.077 0.000 1.369 247 S CA 0.588 58.755 58.200 -0.055 0.000 0.984 247 S CB 0.279 63.347 63.200 -0.220 0.000 0.919 247 S HN 1.557 nan 8.310 nan 0.000 0.576 248 G N -0.142 108.699 108.800 0.067 0.000 2.820 248 G HA2 0.623 4.584 3.960 0.001 0.000 0.291 248 G HA3 0.623 4.584 3.960 0.001 0.000 0.291 248 G C -1.489 173.293 174.900 -0.196 0.000 1.323 248 G CA -0.915 44.111 45.100 -0.123 0.000 1.055 248 G HN 0.704 nan 8.290 nan 0.000 0.520 249 L N 1.026 122.077 121.223 -0.288 0.000 2.265 249 L HA 0.470 4.811 4.340 0.001 0.000 0.289 249 L C -0.644 176.102 176.870 -0.207 0.000 1.033 249 L CA -0.701 53.952 54.840 -0.311 0.000 0.814 249 L CB 1.203 42.864 42.059 -0.664 0.000 1.203 249 L HN 0.444 nan 8.230 nan 0.000 0.423 250 N N 1.132 119.753 118.700 -0.132 0.000 2.647 250 N HA 0.569 5.310 4.740 0.001 0.000 0.266 250 N C -1.740 173.773 175.510 0.004 0.000 1.373 250 N CA -0.979 52.032 53.050 -0.066 0.000 0.807 250 N CB 1.585 39.975 38.487 -0.161 0.000 1.513 250 N HN 0.347 nan 8.380 nan 0.000 0.505 251 D N -0.705 119.725 120.400 0.050 0.000 2.350 251 D HA 0.788 5.429 4.640 0.001 0.000 0.245 251 D C 0.051 176.401 176.300 0.084 0.000 1.036 251 D CA -0.250 53.796 54.000 0.077 0.000 0.848 251 D CB 1.824 42.732 40.800 0.181 0.000 1.307 251 D HN 0.691 nan 8.370 nan 0.000 0.469 252 G N -0.759 108.008 108.800 -0.055 0.000 2.324 252 G HA2 0.643 4.603 3.960 0.001 0.000 0.293 252 G HA3 0.643 4.603 3.960 0.001 0.000 0.293 252 G C -1.923 172.874 174.900 -0.170 0.000 1.297 252 G CA -0.107 44.919 45.100 -0.123 0.000 0.853 252 G HN 0.684 nan 8.290 nan 0.000 0.535 253 A N -1.455 121.265 122.820 -0.167 0.000 2.602 253 A HA 1.162 5.482 4.320 0.001 0.000 0.290 253 A C -0.572 176.954 177.584 -0.096 0.000 1.114 253 A CA 0.138 52.093 52.037 -0.138 0.000 0.683 253 A CB 1.355 20.256 19.000 -0.166 0.000 1.281 253 A HN 2.681 nan 8.150 nan 0.000 0.416 254 A N -0.603 122.172 122.820 -0.076 0.000 2.530 254 A HA 0.864 5.185 4.320 0.001 0.000 0.297 254 A C -0.469 177.089 177.584 -0.042 0.000 1.059 254 A CA 0.435 52.444 52.037 -0.047 0.000 0.782 254 A CB 0.365 19.344 19.000 -0.035 0.000 1.301 254 A HN 2.626 nan 8.150 nan 0.000 0.394 255 A N 0.906 123.712 122.820 -0.024 0.000 2.486 255 A HA 1.148 5.468 4.320 0.001 0.000 0.277 255 A C -0.156 177.426 177.584 -0.002 0.000 1.282 255 A CA -0.266 51.753 52.037 -0.030 0.000 0.784 255 A CB 1.189 20.164 19.000 -0.042 0.000 1.350 255 A HN 2.792 nan 8.150 nan 0.000 0.454 256 A N -0.912 121.899 122.820 -0.014 0.000 2.599 256 A HA 0.592 4.912 4.320 0.001 0.000 0.294 256 A C -1.743 175.831 177.584 -0.016 0.000 1.055 256 A CA -0.319 51.719 52.037 0.002 0.000 0.683 256 A CB 0.479 19.483 19.000 0.006 0.000 1.278 256 A HN 1.152 nan 8.150 nan 0.000 0.412 257 L N 1.629 122.849 121.223 -0.006 0.000 2.307 257 L HA 0.628 4.968 4.340 0.001 0.000 0.282 257 L C -1.417 175.444 176.870 -0.015 0.000 1.051 257 L CA -0.850 53.983 54.840 -0.012 0.000 0.804 257 L CB 1.196 43.253 42.059 -0.002 0.000 1.197 257 L HN 0.672 nan 8.230 nan 0.000 0.431 258 L N 5.922 127.134 121.223 -0.018 0.000 2.365 258 L HA 0.668 5.009 4.340 0.001 0.000 0.273 258 L C -0.198 176.668 176.870 -0.007 0.000 1.000 258 L CA -0.292 54.539 54.840 -0.015 0.000 0.819 258 L CB 1.804 43.848 42.059 -0.024 0.000 1.284 258 L HN 0.630 nan 8.230 nan 0.000 0.418 259 M N 0.185 119.784 119.600 -0.002 0.000 2.643 259 M HA 0.553 5.034 4.480 0.001 0.000 0.276 259 M C -0.441 175.863 176.300 0.007 0.000 1.200 259 M CA -0.757 54.545 55.300 0.003 0.000 0.863 259 M CB 2.008 34.610 32.600 0.003 0.000 1.711 259 M HN 0.455 nan 8.290 nan 0.000 0.492 260 S N -0.081 115.626 115.700 0.010 0.000 2.566 260 S HA 0.027 4.498 4.470 0.001 0.000 0.280 260 S C 0.701 175.308 174.600 0.012 0.000 1.343 260 S CA 0.673 58.881 58.200 0.013 0.000 1.036 260 S CB 0.953 64.162 63.200 0.014 0.000 0.866 260 S HN 0.980 nan 8.310 nan 0.000 0.526 261 E N 1.988 122.197 120.200 0.014 0.000 2.118 261 E HA -0.163 4.187 4.350 0.001 0.000 0.195 261 E C 2.147 178.754 176.600 0.011 0.000 0.992 261 E CA 1.249 57.657 56.400 0.013 0.000 0.804 261 E CB -0.607 29.103 29.700 0.018 0.000 0.741 261 E HN 0.867 nan 8.360 nan 0.000 0.458 262 A N 0.823 123.650 122.820 0.012 0.000 1.902 262 A HA -0.236 4.085 4.320 0.001 0.000 0.217 262 A C 2.032 179.621 177.584 0.009 0.000 1.181 262 A CA 1.758 53.801 52.037 0.010 0.000 0.623 262 A CB -0.621 18.386 19.000 0.011 0.000 0.818 262 A HN 0.350 nan 8.150 nan 0.000 0.443 263 E N 0.239 120.444 120.200 0.009 0.000 2.049 263 E HA -0.156 4.195 4.350 0.001 0.000 0.198 263 E C 2.062 178.665 176.600 0.006 0.000 1.007 263 E CA 1.829 58.233 56.400 0.007 0.000 0.809 263 E CB -0.473 29.232 29.700 0.007 0.000 0.749 263 E HN 0.492 nan 8.360 nan 0.000 0.450 264 A N -0.037 122.786 122.820 0.005 0.000 1.903 264 A HA -0.278 4.043 4.320 0.001 0.000 0.219 264 A C 2.474 180.060 177.584 0.003 0.000 1.191 264 A CA 2.333 54.372 52.037 0.003 0.000 0.638 264 A CB -1.224 17.777 19.000 0.002 0.000 0.823 264 A HN 0.351 nan 8.150 nan 0.000 0.451 265 S N -1.104 114.599 115.700 0.005 0.000 2.383 265 S HA -0.148 4.322 4.470 0.001 0.000 0.227 265 S C 2.141 176.744 174.600 0.005 0.000 1.026 265 S CA 1.254 59.457 58.200 0.005 0.000 0.981 265 S CB -0.334 62.870 63.200 0.006 0.000 0.818 265 S HN 0.607 nan 8.310 nan 0.000 0.472 266 R N 0.353 120.856 120.500 0.005 0.000 2.103 266 R HA -0.015 4.325 4.340 0.001 0.000 0.242 266 R C 1.971 178.273 176.300 0.005 0.000 1.142 266 R CA 1.556 57.659 56.100 0.005 0.000 0.960 266 R CB -0.189 30.115 30.300 0.006 0.000 0.858 266 R HN 0.357 nan 8.270 nan 0.000 0.439 267 R N -0.568 119.935 120.500 0.004 0.000 2.359 267 R HA 0.142 4.483 4.340 0.001 0.000 0.231 267 R C 0.610 176.912 176.300 0.004 0.000 0.913 267 R CA 0.429 56.532 56.100 0.004 0.000 1.075 267 R CB 0.862 31.165 30.300 0.004 0.000 1.087 267 R HN 0.312 nan 8.270 nan 0.000 0.515 268 G N 1.957 110.760 108.800 0.003 0.000 2.273 268 G HA2 -0.279 3.682 3.960 0.001 0.000 0.280 268 G HA3 -0.279 3.682 3.960 0.001 0.000 0.280 268 G C 0.016 174.917 174.900 0.002 0.000 1.047 268 G CA 0.039 45.141 45.100 0.003 0.000 0.869 268 G HN 0.278 nan 8.290 nan 0.000 0.502 269 I N -0.035 120.536 120.570 0.001 0.000 2.392 269 I HA 0.307 4.478 4.170 0.001 0.000 0.295 269 I C -0.000 176.113 176.117 -0.006 0.000 0.985 269 I CA -0.843 60.456 61.300 -0.002 0.000 1.221 269 I CB 1.580 39.579 38.000 -0.002 0.000 1.366 269 I HN -0.038 nan 8.210 nan 0.000 0.467 270 Q N 6.377 126.171 119.800 -0.011 0.000 2.509 270 Q HA 0.382 4.722 4.340 0.001 0.000 0.230 270 Q C -2.299 173.681 176.000 -0.032 0.000 1.089 270 Q CA -1.871 53.922 55.803 -0.018 0.000 0.901 270 Q CB 0.398 29.126 28.738 -0.017 0.000 1.208 270 Q HN 0.323 nan 8.270 nan 0.000 0.529 271 P HA 0.003 nan 4.420 nan 0.000 0.270 271 P C 0.629 177.887 177.300 -0.069 0.000 1.227 271 P CA -0.472 62.603 63.100 -0.041 0.000 0.788 271 P CB 0.845 32.531 31.700 -0.023 0.000 0.926 272 L N -0.318 120.846 121.223 -0.099 0.000 2.341 272 L HA 0.318 4.659 4.340 0.001 0.000 0.214 272 L C 1.172 177.990 176.870 -0.086 0.000 1.115 272 L CA 1.346 56.096 54.840 -0.150 0.000 0.820 272 L CB -1.199 40.714 42.059 -0.242 0.000 0.944 272 L HN 0.689 nan 8.230 nan 0.000 0.452 273 G N -1.275 107.499 108.800 -0.043 0.000 2.355 273 G HA2 0.314 4.275 3.960 0.001 0.000 0.296 273 G HA3 0.314 4.275 3.960 0.001 0.000 0.296 273 G C -1.413 173.498 174.900 0.018 0.000 1.507 273 G CA -0.914 44.185 45.100 -0.002 0.000 0.823 273 G HN -0.065 nan 8.290 nan 0.000 0.569 274 R N 0.234 120.763 120.500 0.048 0.000 2.407 274 R HA 0.638 4.979 4.340 0.001 0.000 0.303 274 R C -0.255 176.088 176.300 0.071 0.000 0.981 274 R CA -0.838 55.294 56.100 0.055 0.000 0.905 274 R CB 0.873 31.212 30.300 0.065 0.000 1.099 274 R HN 0.413 nan 8.270 nan 0.000 0.459 275 I N 6.507 127.109 120.570 0.053 0.000 2.322 275 I HA 0.013 4.184 4.170 0.001 0.000 0.292 275 I C 1.450 177.594 176.117 0.046 0.000 1.060 275 I CA -0.261 61.072 61.300 0.055 0.000 1.309 275 I CB 1.465 39.494 38.000 0.049 0.000 1.415 275 I HN 0.627 nan 8.210 nan 0.000 0.492 276 V N 3.255 123.175 119.914 0.010 0.000 2.685 276 V HA 0.175 4.296 4.120 0.001 0.000 0.244 276 V C 0.728 176.754 176.094 -0.113 0.000 1.054 276 V CA 1.131 63.394 62.300 -0.062 0.000 1.076 276 V CB 0.365 32.107 31.823 -0.135 0.000 0.725 276 V HN 0.767 nan 8.190 nan 0.000 0.467 277 S N -0.290 115.341 115.700 -0.116 0.000 2.567 277 S HA 0.651 5.122 4.470 0.001 0.000 0.270 277 S C -1.254 173.391 174.600 0.075 0.000 1.152 277 S CA -0.303 57.849 58.200 -0.081 0.000 0.835 277 S CB 1.611 64.662 63.200 -0.250 0.000 1.115 277 S HN 1.261 nan 8.310 nan 0.000 0.459 278 W N 0.340 121.595 121.300 -0.075 0.000 3.038 278 W HA 0.869 5.530 4.660 0.001 0.000 0.347 278 W C -1.512 174.991 176.519 -0.028 0.000 1.219 278 W CA -0.956 56.365 57.345 -0.039 0.000 1.142 278 W CB 1.020 30.468 29.460 -0.019 0.000 1.484 278 W HN 1.550 nan 8.180 nan 0.000 0.586 279 A N 1.159 123.978 122.820 -0.001 0.000 2.590 279 A HA 0.563 4.884 4.320 0.001 0.000 0.296 279 A C -1.660 175.970 177.584 0.076 0.000 1.050 279 A CA -0.234 51.619 52.037 -0.306 0.000 0.697 279 A CB 1.305 20.159 19.000 -0.243 0.000 1.277 279 A HN 0.853 nan 8.150 nan 0.000 0.411 280 T N 0.783 115.355 114.554 0.029 0.000 2.921 280 T HA 0.667 5.018 4.350 0.001 0.000 0.297 280 T C -1.419 173.320 174.700 0.065 0.000 1.013 280 T CA -0.257 61.934 62.100 0.152 0.000 0.990 280 T CB 1.008 70.061 68.868 0.308 0.000 1.023 280 T HN 1.429 nan 8.240 nan 0.000 0.447 281 V N 3.061 123.013 119.914 0.064 0.000 2.925 281 V HA 0.865 4.985 4.120 0.001 0.000 0.311 281 V C 0.724 176.849 176.094 0.051 0.000 1.104 281 V CA -0.934 61.389 62.300 0.039 0.000 0.954 281 V CB 2.224 34.058 31.823 0.019 0.000 1.022 281 V HN 1.075 nan 8.190 nan 0.000 0.427 282 G N 0.864 109.687 108.800 0.038 0.000 2.389 282 G HA2 0.735 4.695 3.960 0.001 0.000 0.328 282 G HA3 0.735 4.695 3.960 0.001 0.000 0.328 282 G C -0.589 174.329 174.900 0.029 0.000 1.133 282 G CA -0.193 44.930 45.100 0.038 0.000 0.891 282 G HN 1.208 nan 8.290 nan 0.000 0.485 283 V N -1.070 118.865 119.914 0.035 0.000 3.105 283 V HA 0.690 4.810 4.120 0.001 0.000 0.311 283 V C -0.706 175.403 176.094 0.026 0.000 1.287 283 V CA -1.217 61.100 62.300 0.030 0.000 1.066 283 V CB 1.767 33.615 31.823 0.042 0.000 1.105 283 V HN 0.549 nan 8.190 nan 0.000 0.462 284 D N 1.404 121.818 120.400 0.023 0.000 2.401 284 D HA 0.332 4.973 4.640 0.001 0.000 0.254 284 D C -1.664 174.667 176.300 0.051 0.000 1.192 284 D CA -1.523 52.493 54.000 0.027 0.000 0.885 284 D CB 1.631 42.439 40.800 0.014 0.000 1.147 284 D HN 0.383 nan 8.370 nan 0.000 0.478 285 P HA -0.206 nan 4.420 nan 0.000 0.217 285 P C 0.900 178.254 177.300 0.089 0.000 1.151 285 P CA 1.662 64.876 63.100 0.190 0.000 0.849 285 P CB 0.147 32.096 31.700 0.415 0.000 0.787 286 K N -0.599 119.727 120.400 -0.123 0.000 2.211 286 K HA -0.063 4.258 4.320 0.001 0.000 0.204 286 K C 0.990 177.551 176.600 -0.065 0.000 1.047 286 K CA 1.501 57.636 56.287 -0.254 0.000 0.935 286 K CB -0.402 31.822 32.500 -0.459 0.000 0.728 286 K HN 0.216 nan 8.250 nan 0.000 0.452 287 V N -1.023 118.879 119.914 -0.020 0.000 2.727 287 V HA 0.137 4.258 4.120 0.001 0.000 0.336 287 V C 0.982 177.104 176.094 0.047 0.000 1.228 287 V CA -0.597 61.710 62.300 0.013 0.000 1.270 287 V CB 0.086 31.922 31.823 0.021 0.000 1.486 287 V HN 0.115 nan 8.190 nan 0.000 0.638 288 M N 0.679 120.319 119.600 0.066 0.000 2.260 288 M HA 0.130 4.610 4.480 0.001 0.000 0.261 288 M C 1.778 178.134 176.300 0.093 0.000 1.066 288 M CA 2.558 57.914 55.300 0.092 0.000 1.082 288 M CB -1.399 31.274 32.600 0.122 0.000 1.388 288 M HN 0.328 nan 8.290 nan 0.000 0.419 289 G N 0.076 108.925 108.800 0.082 0.000 2.479 289 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 289 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 289 G C 1.596 176.525 174.900 0.048 0.000 1.115 289 G CA 1.310 46.455 45.100 0.075 0.000 0.757 289 G HN 0.721 nan 8.290 nan 0.000 0.560 290 T N -2.134 112.454 114.554 0.056 0.000 3.113 290 T HA 0.239 4.590 4.350 0.001 0.000 0.256 290 T C 2.347 177.082 174.700 0.058 0.000 1.131 290 T CA 1.077 63.212 62.100 0.057 0.000 1.074 290 T CB 0.047 68.972 68.868 0.095 0.000 0.944 290 T HN 0.187 nan 8.240 nan 0.000 0.516 291 G N 3.034 111.876 108.800 0.070 0.000 2.624 291 G HA2 -0.228 3.732 3.960 0.001 0.000 0.221 291 G HA3 -0.228 3.732 3.960 0.001 0.000 0.221 291 G C -0.503 174.442 174.900 0.075 0.000 1.169 291 G CA 1.169 46.314 45.100 0.076 0.000 0.771 291 G HN 0.481 nan 8.290 nan 0.000 0.598 292 P HA -0.068 nan 4.420 nan 0.000 0.216 292 P C 1.992 179.338 177.300 0.077 0.000 1.150 292 P CA 0.877 64.041 63.100 0.106 0.000 0.837 292 P CB -0.127 31.654 31.700 0.134 0.000 0.786 293 I N -0.248 120.341 120.570 0.032 0.000 2.118 293 I HA -0.210 3.960 4.170 0.001 0.000 0.241 293 I C -0.478 175.645 176.117 0.009 0.000 1.070 293 I CA 2.148 63.442 61.300 -0.011 0.000 1.327 293 I CB -2.255 35.737 38.000 -0.014 0.000 1.034 293 I HN 0.034 nan 8.210 nan 0.000 0.405 294 P HA -0.096 nan 4.420 nan 0.000 0.217 294 P C 1.481 178.796 177.300 0.025 0.000 1.151 294 P CA 1.668 64.780 63.100 0.020 0.000 0.828 294 P CB -0.012 31.702 31.700 0.024 0.000 0.788 295 A N -0.654 122.195 122.820 0.047 0.000 1.873 295 A HA -0.152 4.168 4.320 0.001 0.000 0.215 295 A C 2.412 180.038 177.584 0.070 0.000 1.186 295 A CA 2.105 54.178 52.037 0.060 0.000 0.616 295 A CB -1.536 17.520 19.000 0.093 0.000 0.823 295 A HN 0.094 nan 8.150 nan 0.000 0.442 296 S N -0.710 115.050 115.700 0.102 0.000 2.383 296 S HA -0.118 4.353 4.470 0.001 0.000 0.227 296 S C 2.104 176.766 174.600 0.102 0.000 1.026 296 S CA 1.295 59.585 58.200 0.150 0.000 0.981 296 S CB -0.265 63.084 63.200 0.247 0.000 0.818 296 S HN 0.580 nan 8.310 nan 0.000 0.472 297 R N 0.899 121.429 120.500 0.049 0.000 2.090 297 R HA 0.062 4.403 4.340 0.001 0.000 0.228 297 R C 2.358 178.661 176.300 0.006 0.000 1.110 297 R CA 0.700 56.817 56.100 0.028 0.000 0.973 297 R CB -0.152 30.150 30.300 0.003 0.000 0.869 297 R HN 0.108 nan 8.270 nan 0.000 0.440 298 K N 1.266 121.659 120.400 -0.012 0.000 2.026 298 K HA -0.074 4.246 4.320 0.001 0.000 0.208 298 K C 1.943 178.493 176.600 -0.084 0.000 1.048 298 K CA 1.695 57.950 56.287 -0.054 0.000 0.929 298 K CB -0.274 32.185 32.500 -0.069 0.000 0.713 298 K HN 0.128 nan 8.250 nan 0.000 0.439 299 A N 1.571 124.355 122.820 -0.061 0.000 1.865 299 A HA -0.163 4.158 4.320 0.001 0.000 0.217 299 A C 2.452 179.967 177.584 -0.115 0.000 1.191 299 A CA 1.707 53.690 52.037 -0.089 0.000 0.623 299 A CB -0.804 18.191 19.000 -0.008 0.000 0.826 299 A HN 0.326 nan 8.150 nan 0.000 0.444 300 L N -0.702 120.505 121.223 -0.027 0.000 2.079 300 L HA -0.243 4.098 4.340 0.001 0.000 0.210 300 L C 2.691 179.534 176.870 -0.046 0.000 1.081 300 L CA 1.878 56.721 54.840 0.004 0.000 0.752 300 L CB -0.585 41.557 42.059 0.137 0.000 0.896 300 L HN 0.625 nan 8.230 nan 0.000 0.433 301 E N 0.730 120.904 120.200 -0.043 0.000 2.038 301 E HA -0.255 4.095 4.350 0.001 0.000 0.195 301 E C 2.315 178.854 176.600 -0.100 0.000 1.000 301 E CA 1.287 57.657 56.400 -0.050 0.000 0.803 301 E CB 0.018 29.689 29.700 -0.048 0.000 0.750 301 E HN 0.379 nan 8.360 nan 0.000 0.448 302 R N -0.498 119.913 120.500 -0.149 0.000 2.241 302 R HA -0.077 4.263 4.340 0.001 0.000 0.224 302 R C 1.978 178.140 176.300 -0.230 0.000 1.101 302 R CA 0.840 56.831 56.100 -0.182 0.000 0.995 302 R CB -0.032 30.131 30.300 -0.228 0.000 0.870 302 R HN 0.171 nan 8.270 nan 0.000 0.463 303 A N -0.667 121.955 122.820 -0.330 0.000 2.095 303 A HA 0.235 4.555 4.320 0.001 0.000 0.212 303 A C 1.487 178.851 177.584 -0.366 0.000 1.162 303 A CA 0.729 52.410 52.037 -0.594 0.000 0.753 303 A CB 0.209 18.445 19.000 -1.275 0.000 0.840 303 A HN 0.364 nan 8.150 nan 0.000 0.468 304 G N -2.468 106.255 108.800 -0.129 0.000 2.143 304 G HA2 -0.239 3.722 3.960 0.001 0.000 0.248 304 G HA3 -0.239 3.722 3.960 0.001 0.000 0.248 304 G C -0.156 174.902 174.900 0.263 0.000 0.991 304 G CA 0.355 45.490 45.100 0.059 0.000 0.689 304 G HN 0.346 nan 8.290 nan 0.000 0.522 305 W N 0.611 121.927 121.300 0.027 0.000 2.332 305 W HA 0.710 5.370 4.660 0.001 0.000 0.351 305 W C 0.755 177.299 176.519 0.041 0.000 1.195 305 W CA -1.321 56.046 57.345 0.036 0.000 1.334 305 W CB 0.621 30.108 29.460 0.046 0.000 1.206 305 W HN 0.003 nan 8.180 nan 0.000 0.637 306 K N 1.773 122.333 120.400 0.267 0.000 2.156 306 K HA 0.375 4.696 4.320 0.001 0.000 0.254 306 K C 1.025 177.738 176.600 0.187 0.000 0.950 306 K CA -0.837 55.554 56.287 0.174 0.000 0.849 306 K CB 1.876 34.439 32.500 0.106 0.000 1.100 306 K HN 0.295 nan 8.250 nan 0.000 0.434 307 I N 1.118 121.792 120.570 0.173 0.000 2.953 307 I HA -0.180 3.990 4.170 0.001 0.000 0.271 307 I C 1.611 177.845 176.117 0.195 0.000 1.286 307 I CA 1.240 62.672 61.300 0.219 0.000 1.449 307 I CB -0.580 37.517 38.000 0.161 0.000 1.086 307 I HN 0.856 nan 8.210 nan 0.000 0.483 308 G N -0.027 108.847 108.800 0.124 0.000 2.838 308 G HA2 -0.067 3.893 3.960 0.001 0.000 0.210 308 G HA3 -0.067 3.893 3.960 0.001 0.000 0.210 308 G C 1.036 175.959 174.900 0.038 0.000 1.153 308 G CA -0.013 45.137 45.100 0.084 0.000 0.778 308 G HN 0.260 nan 8.290 nan 0.000 0.539 309 D N 0.587 120.999 120.400 0.021 0.000 2.323 309 D HA 0.040 4.681 4.640 0.001 0.000 0.209 309 D C 1.206 177.423 176.300 -0.138 0.000 0.973 309 D CA 0.026 53.969 54.000 -0.095 0.000 0.874 309 D CB 0.236 40.928 40.800 -0.180 0.000 0.930 309 D HN 0.241 nan 8.370 nan 0.000 0.521 310 L N 1.544 122.755 121.223 -0.020 0.000 2.455 310 L HA 0.008 4.349 4.340 0.001 0.000 0.272 310 L C 1.226 178.065 176.870 -0.051 0.000 1.174 310 L CA -0.125 54.701 54.840 -0.023 0.000 0.869 310 L CB 0.655 42.760 42.059 0.077 0.000 1.130 310 L HN -0.261 nan 8.230 nan 0.000 0.474 311 D N 1.788 122.138 120.400 -0.083 0.000 2.240 311 D HA 0.182 4.823 4.640 0.001 0.000 0.206 311 D C -0.125 176.134 176.300 -0.067 0.000 0.963 311 D CA 0.895 54.853 54.000 -0.070 0.000 0.863 311 D CB 0.480 41.233 40.800 -0.078 0.000 0.973 311 D HN 0.135 nan 8.370 nan 0.000 0.501 312 L N -0.350 120.825 121.223 -0.079 0.000 2.518 312 L HA 0.437 4.777 4.340 0.001 0.000 0.257 312 L C -1.631 175.146 176.870 -0.155 0.000 0.980 312 L CA -0.841 53.939 54.840 -0.101 0.000 0.837 312 L CB 2.466 44.489 42.059 -0.060 0.000 1.410 312 L HN -0.328 nan 8.230 nan 0.000 0.410 313 V N 2.447 122.220 119.914 -0.236 0.000 2.808 313 V HA 0.582 4.703 4.120 0.001 0.000 0.308 313 V C -1.034 174.927 176.094 -0.221 0.000 1.099 313 V CA -0.721 61.369 62.300 -0.350 0.000 0.920 313 V CB 2.095 33.401 31.823 -0.861 0.000 1.014 313 V HN 0.628 nan 8.190 nan 0.000 0.425 314 E N 3.041 123.165 120.200 -0.128 0.000 2.114 314 E HA 0.681 5.032 4.350 0.001 0.000 0.266 314 E C -0.509 176.088 176.600 -0.006 0.000 0.896 314 E CA -0.290 56.087 56.400 -0.039 0.000 0.750 314 E CB 2.058 31.771 29.700 0.023 0.000 1.121 314 E HN 0.811 nan 8.360 nan 0.000 0.413 315 A N 3.561 126.396 122.820 0.025 0.000 2.291 315 A HA 0.271 4.591 4.320 0.001 0.000 0.311 315 A C -0.432 177.236 177.584 0.141 0.000 1.224 315 A CA -0.749 51.353 52.037 0.109 0.000 0.821 315 A CB 0.242 19.338 19.000 0.159 0.000 1.172 315 A HN 0.675 nan 8.150 nan 0.000 0.494 316 H N 1.730 120.833 119.070 0.054 0.000 3.094 316 H HA 0.054 4.611 4.556 0.001 0.000 0.320 316 H C 0.004 175.334 175.328 0.004 0.000 1.000 316 H CA 1.090 57.144 56.048 0.010 0.000 1.413 316 H CB 0.498 30.248 29.762 -0.020 0.000 1.405 316 H HN 0.638 nan 8.280 nan 0.000 0.586 317 E N 4.912 124.799 120.200 -0.523 0.000 2.201 317 E HA 0.230 4.580 4.350 0.001 0.000 0.272 317 E C 0.783 176.951 176.600 -0.721 0.000 1.228 317 E CA -0.010 56.154 56.400 -0.392 0.000 1.305 317 E CB 0.563 30.229 29.700 -0.057 0.000 1.381 317 E HN 0.785 nan 8.360 nan 0.000 0.475 318 A N 2.222 124.503 122.820 -0.899 0.000 1.865 318 A HA -0.073 4.247 4.320 0.001 0.000 0.217 318 A C 0.377 177.373 177.584 -0.980 0.000 1.191 318 A CA 1.250 52.798 52.037 -0.814 0.000 0.623 318 A CB 0.030 18.840 19.000 -0.317 0.000 0.826 318 A HN 0.400 nan 8.150 nan 0.000 0.444 319 F N -4.467 115.409 119.950 -0.123 0.000 2.608 319 F HA 0.566 5.094 4.527 0.001 0.000 0.309 319 F C 0.982 176.725 175.800 -0.095 0.000 1.103 319 F CA -0.511 57.459 58.000 -0.051 0.000 0.954 319 F CB 1.411 40.389 39.000 -0.036 0.000 1.267 319 F HN 0.081 nan 8.300 nan 0.000 0.444 320 A N 1.892 124.793 122.820 0.134 0.000 1.917 320 A HA -0.102 4.219 4.320 0.001 0.000 0.219 320 A C 2.289 179.745 177.584 -0.213 0.000 1.182 320 A CA 2.474 54.474 52.037 -0.062 0.000 0.633 320 A CB -1.116 17.973 19.000 0.149 0.000 0.819 320 A HN 1.005 nan 8.150 nan 0.000 0.448 321 A N 0.304 123.101 122.820 -0.039 0.000 1.870 321 A HA -0.332 3.989 4.320 0.001 0.000 0.219 321 A C 2.153 179.644 177.584 -0.155 0.000 1.224 321 A CA 2.763 54.751 52.037 -0.081 0.000 0.650 321 A CB -0.905 18.067 19.000 -0.046 0.000 0.836 321 A HN 0.792 nan 8.150 nan 0.000 0.454 322 Q N -0.536 119.211 119.800 -0.088 0.000 2.230 322 Q HA 0.300 4.640 4.340 0.001 0.000 0.202 322 Q C 1.818 177.691 176.000 -0.212 0.000 0.963 322 Q CA 1.811 57.542 55.803 -0.120 0.000 0.866 322 Q CB -0.786 27.956 28.738 0.006 0.000 0.931 322 Q HN 0.529 nan 8.270 nan 0.000 0.452 323 A N 0.621 123.279 122.820 -0.270 0.000 1.877 323 A HA -0.155 4.166 4.320 0.001 0.000 0.216 323 A C 2.306 179.583 177.584 -0.510 0.000 1.186 323 A CA 1.392 53.204 52.037 -0.375 0.000 0.620 323 A CB -1.161 17.524 19.000 -0.526 0.000 0.822 323 A HN 0.606 nan 8.150 nan 0.000 0.443 324 C N -1.011 117.882 119.300 -0.678 0.000 2.429 324 C HA 0.094 4.554 4.460 0.001 0.000 0.277 324 C C 3.281 177.998 174.990 -0.455 0.000 1.262 324 C CA 0.737 59.445 59.018 -0.518 0.000 1.733 324 C CB -1.309 26.183 27.740 -0.412 0.000 2.010 324 C HN 0.694 nan 8.230 nan 0.000 0.483 325 A N -0.119 122.355 122.820 -0.576 0.000 2.015 325 A HA -0.024 4.296 4.320 0.001 0.000 0.219 325 A C 2.225 179.220 177.584 -0.981 0.000 1.163 325 A CA 1.577 52.976 52.037 -1.065 0.000 0.646 325 A CB -0.457 17.799 19.000 -1.239 0.000 0.806 325 A HN 0.385 nan 8.150 nan 0.000 0.448 326 V N 0.641 120.242 119.914 -0.522 0.000 2.407 326 V HA -0.179 3.941 4.120 0.001 0.000 0.245 326 V C 2.202 178.104 176.094 -0.320 0.000 1.041 326 V CA 1.938 64.038 62.300 -0.333 0.000 1.040 326 V CB -0.808 30.945 31.823 -0.117 0.000 0.671 326 V HN 0.529 nan 8.190 nan 0.000 0.455 327 N N 0.399 118.977 118.700 -0.203 0.000 2.084 327 N HA -0.171 4.570 4.740 0.001 0.000 0.190 327 N C 1.793 177.164 175.510 -0.231 0.000 1.030 327 N CA 1.364 54.353 53.050 -0.103 0.000 0.849 327 N CB -0.338 38.210 38.487 0.102 0.000 1.012 327 N HN 0.428 nan 8.380 nan 0.000 0.423 328 K N 0.775 121.005 120.400 -0.283 0.000 2.032 328 K HA -0.151 4.170 4.320 0.001 0.000 0.209 328 K C 1.654 178.161 176.600 -0.155 0.000 1.048 328 K CA 1.537 57.702 56.287 -0.203 0.000 0.927 328 K CB -0.098 32.257 32.500 -0.242 0.000 0.712 328 K HN 0.167 nan 8.250 nan 0.000 0.441 329 D N 0.249 120.484 120.400 -0.276 0.000 2.123 329 D HA -0.141 4.499 4.640 0.001 0.000 0.200 329 D C 1.878 178.077 176.300 -0.168 0.000 0.976 329 D CA 1.041 55.012 54.000 -0.047 0.000 0.831 329 D CB 0.130 40.959 40.800 0.048 0.000 0.974 329 D HN 0.247 nan 8.370 nan 0.000 0.469 330 L N -0.162 120.822 121.223 -0.398 0.000 2.240 330 L HA 0.098 4.439 4.340 0.001 0.000 0.211 330 L C 1.865 178.453 176.870 -0.470 0.000 1.106 330 L CA 0.735 55.226 54.840 -0.582 0.000 0.793 330 L CB -0.382 40.935 42.059 -1.237 0.000 0.927 330 L HN 0.249 nan 8.230 nan 0.000 0.446 331 G N 0.127 108.701 108.800 -0.377 0.000 2.179 331 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 331 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 331 G C -0.124 174.776 174.900 -0.000 0.000 1.010 331 G CA 0.283 45.301 45.100 -0.136 0.000 0.736 331 G HN 0.416 nan 8.290 nan 0.000 0.513 332 W N 0.258 121.574 121.300 0.028 0.000 2.170 332 W HA 0.590 5.250 4.660 0.001 0.000 0.336 332 W C 0.128 176.665 176.519 0.029 0.000 1.283 332 W CA -2.509 54.854 57.345 0.031 0.000 1.224 332 W CB 0.252 29.734 29.460 0.038 0.000 1.132 332 W HN 0.136 nan 8.180 nan 0.000 0.571 333 D N 4.184 124.757 120.400 0.288 0.000 2.570 333 D HA -0.047 4.594 4.640 0.001 0.000 0.243 333 D C -1.162 175.235 176.300 0.162 0.000 1.171 333 D CA -1.347 52.755 54.000 0.170 0.000 0.879 333 D CB 0.899 41.757 40.800 0.096 0.000 1.143 333 D HN 0.207 nan 8.370 nan 0.000 0.511 334 P HA -0.041 nan 4.420 nan 0.000 0.247 334 P C 0.427 177.765 177.300 0.063 0.000 1.225 334 P CA 0.377 63.564 63.100 0.145 0.000 0.768 334 P CB -0.096 31.700 31.700 0.159 0.000 1.020 335 S N -0.707 115.016 115.700 0.038 0.000 2.568 335 S HA 0.147 4.618 4.470 0.001 0.000 0.232 335 S C 1.154 175.743 174.600 -0.019 0.000 0.975 335 S CA -0.451 57.752 58.200 0.004 0.000 0.949 335 S CB -1.026 62.178 63.200 0.007 0.000 0.829 335 S HN 0.297 nan 8.310 nan 0.000 0.479 336 I N -1.911 118.637 120.570 -0.036 0.000 4.102 336 I HA 0.539 4.709 4.170 0.001 0.000 0.325 336 I C -0.973 175.060 176.117 -0.139 0.000 1.471 336 I CA -0.543 60.712 61.300 -0.075 0.000 1.133 336 I CB 0.963 38.919 38.000 -0.073 0.000 1.184 336 I HN -0.043 nan 8.210 nan 0.000 0.451 337 V N 2.904 122.744 119.914 -0.124 0.000 2.398 337 V HA 0.388 4.509 4.120 0.001 0.000 0.286 337 V C 0.061 176.114 176.094 -0.068 0.000 1.026 337 V CA -0.485 61.721 62.300 -0.157 0.000 0.868 337 V CB 0.919 32.675 31.823 -0.112 0.000 0.982 337 V HN 0.523 nan 8.190 nan 0.000 0.443 338 N N 2.827 121.493 118.700 -0.056 0.000 2.714 338 N HA -0.159 4.582 4.740 0.001 0.000 0.252 338 N C 1.074 176.570 175.510 -0.024 0.000 1.014 338 N CA 0.874 53.914 53.050 -0.015 0.000 0.735 338 N CB -1.127 37.359 38.487 -0.002 0.000 0.924 338 N HN 0.469 nan 8.380 nan 0.000 0.540 339 V N 0.029 119.926 119.914 -0.029 0.000 2.313 339 V HA -0.286 3.835 4.120 0.001 0.000 0.253 339 V C 1.548 177.620 176.094 -0.037 0.000 1.070 339 V CA 2.163 64.441 62.300 -0.038 0.000 1.057 339 V CB -0.123 31.678 31.823 -0.038 0.000 0.653 339 V HN 0.560 nan 8.190 nan 0.000 0.450 340 N N 0.092 118.795 118.700 0.005 0.000 2.320 340 N HA 0.332 5.073 4.740 0.001 0.000 0.237 340 N C 0.603 176.191 175.510 0.130 0.000 1.129 340 N CA 0.918 53.980 53.050 0.019 0.000 0.854 340 N CB 0.668 39.150 38.487 -0.009 0.000 1.083 340 N HN 0.584 nan 8.380 nan 0.000 0.504 341 G N -0.779 108.045 108.800 0.039 0.000 2.795 341 G HA2 -0.003 3.957 3.960 0.001 0.000 0.664 341 G HA3 -0.003 3.957 3.960 0.001 0.000 0.664 341 G C -0.097 174.829 174.900 0.043 0.000 1.381 341 G CA -0.532 44.576 45.100 0.013 0.000 0.853 341 G HN 0.510 nan 8.290 nan 0.000 0.545 342 G N -2.277 106.530 108.800 0.011 0.000 3.243 342 G HA2 0.827 4.787 3.960 0.001 0.000 0.248 342 G HA3 0.827 4.787 3.960 0.001 0.000 0.248 342 G C 1.209 176.134 174.900 0.042 0.000 1.267 342 G CA 1.104 46.224 45.100 0.034 0.000 0.906 342 G HN 2.002 nan 8.290 nan 0.000 0.592 343 A N -0.614 122.225 122.820 0.032 0.000 1.933 343 A HA 0.059 4.380 4.320 0.001 0.000 0.218 343 A C 2.322 179.962 177.584 0.092 0.000 1.175 343 A CA 1.422 53.490 52.037 0.052 0.000 0.628 343 A CB -0.636 18.334 19.000 -0.051 0.000 0.814 343 A HN 0.501 nan 8.150 nan 0.000 0.444 344 I N -0.658 119.939 120.570 0.045 0.000 2.315 344 I HA -0.344 3.827 4.170 0.001 0.000 0.251 344 I C 2.680 178.848 176.117 0.085 0.000 1.125 344 I CA 1.319 62.666 61.300 0.079 0.000 1.392 344 I CB -0.150 37.889 38.000 0.066 0.000 1.065 344 I HN 0.426 nan 8.210 nan 0.000 0.424 345 A N 0.050 122.900 122.820 0.049 0.000 1.963 345 A HA 0.174 4.495 4.320 0.001 0.000 0.207 345 A C 2.076 179.726 177.584 0.110 0.000 1.243 345 A CA 0.216 52.241 52.037 -0.021 0.000 0.728 345 A CB -0.266 18.711 19.000 -0.038 0.000 0.895 345 A HN 0.274 nan 8.150 nan 0.000 0.467 346 I N -0.422 120.237 120.570 0.148 0.000 2.876 346 I HA 0.222 4.392 4.170 0.001 0.000 0.264 346 I C 1.310 177.563 176.117 0.227 0.000 1.204 346 I CA 0.914 62.291 61.300 0.129 0.000 1.485 346 I CB -0.287 37.714 38.000 0.001 0.000 1.103 346 I HN 0.492 nan 8.210 nan 0.000 0.446 347 G N 0.795 109.778 108.800 0.305 0.000 2.661 347 G HA2 -0.231 3.730 3.960 0.001 0.000 0.685 347 G HA3 -0.231 3.730 3.960 0.001 0.000 0.685 347 G C -0.496 174.475 174.900 0.118 0.000 1.298 347 G CA -0.495 44.652 45.100 0.080 0.000 0.855 347 G HN 0.484 nan 8.290 nan 0.000 0.560 348 H N 0.763 119.787 119.070 -0.076 0.000 2.596 348 H HA 0.430 4.987 4.556 0.001 0.000 0.240 348 H C -2.736 172.563 175.328 -0.047 0.000 1.406 348 H CA -1.445 54.598 56.048 -0.007 0.000 1.504 348 H CB 1.700 31.495 29.762 0.056 0.000 1.688 348 H HN 0.309 nan 8.280 nan 0.000 0.546 349 P HA 0.088 nan 4.420 nan 0.000 0.268 349 P C 1.440 178.528 177.300 -0.353 0.000 1.485 349 P CA -0.014 62.951 63.100 -0.225 0.000 1.102 349 P CB 0.194 31.825 31.700 -0.115 0.000 1.501 350 I N 2.142 122.371 120.570 -0.567 0.000 2.496 350 I HA -0.385 3.785 4.170 0.001 0.000 0.220 350 I C 2.448 178.404 176.117 -0.269 0.000 0.937 350 I CA 2.349 63.299 61.300 -0.585 0.000 1.248 350 I CB -1.531 36.272 38.000 -0.328 0.000 0.955 350 I HN 0.356 nan 8.210 nan 0.000 0.374 351 G N -0.518 108.179 108.800 -0.172 0.000 2.501 351 G HA2 -0.079 3.882 3.960 0.001 0.000 0.220 351 G HA3 -0.079 3.882 3.960 0.001 0.000 0.220 351 G C 1.517 176.355 174.900 -0.103 0.000 1.114 351 G CA 0.935 45.968 45.100 -0.111 0.000 0.757 351 G HN 0.644 nan 8.290 nan 0.000 0.559 352 A N -0.436 122.316 122.820 -0.114 0.000 2.140 352 A HA 0.412 4.732 4.320 0.001 0.000 0.209 352 A C 2.375 179.921 177.584 -0.064 0.000 1.181 352 A CA 1.291 53.274 52.037 -0.090 0.000 0.824 352 A CB -0.246 18.697 19.000 -0.095 0.000 0.879 352 A HN 0.241 nan 8.150 nan 0.000 0.480 353 S N 0.116 115.780 115.700 -0.060 0.000 2.374 353 S HA -0.142 4.329 4.470 0.001 0.000 0.227 353 S C 2.007 176.598 174.600 -0.015 0.000 1.037 353 S CA 1.836 60.041 58.200 0.008 0.000 1.024 353 S CB -0.444 62.841 63.200 0.141 0.000 0.861 353 S HN 0.731 nan 8.310 nan 0.000 0.456 354 G N 0.135 108.905 108.800 -0.049 0.000 2.422 354 G HA2 0.010 3.970 3.960 0.001 0.000 0.218 354 G HA3 0.010 3.970 3.960 0.001 0.000 0.218 354 G C 1.418 176.309 174.900 -0.015 0.000 1.140 354 G CA 0.855 45.933 45.100 -0.037 0.000 0.775 354 G HN 0.620 nan 8.290 nan 0.000 0.545 355 A N -0.186 122.618 122.820 -0.026 0.000 2.123 355 A HA 0.240 4.561 4.320 0.001 0.000 0.214 355 A C 2.287 179.873 177.584 0.003 0.000 1.152 355 A CA 0.991 53.017 52.037 -0.018 0.000 0.728 355 A CB -0.201 18.775 19.000 -0.041 0.000 0.814 355 A HN 0.219 nan 8.150 nan 0.000 0.464 356 R N 0.902 121.403 120.500 0.001 0.000 2.062 356 R HA -0.031 4.309 4.340 0.001 0.000 0.226 356 R C 1.982 178.301 176.300 0.031 0.000 1.125 356 R CA 1.739 57.843 56.100 0.006 0.000 0.966 356 R CB -0.594 29.703 30.300 -0.004 0.000 0.861 356 R HN 0.699 nan 8.270 nan 0.000 0.433 357 I N -1.342 119.256 120.570 0.047 0.000 2.676 357 I HA -0.141 4.030 4.170 0.001 0.000 0.259 357 I C 2.131 178.293 176.117 0.075 0.000 1.194 357 I CA 0.948 62.288 61.300 0.068 0.000 1.473 357 I CB -0.304 37.747 38.000 0.085 0.000 1.096 357 I HN 0.078 nan 8.210 nan 0.000 0.443 358 L N 1.538 122.799 121.223 0.064 0.000 2.046 358 L HA -0.196 4.145 4.340 0.001 0.000 0.208 358 L C 2.405 179.341 176.870 0.110 0.000 1.077 358 L CA 1.751 56.633 54.840 0.070 0.000 0.747 358 L CB -0.702 41.385 42.059 0.046 0.000 0.896 358 L HN 0.444 nan 8.230 nan 0.000 0.432 359 N N -0.722 118.054 118.700 0.127 0.000 2.084 359 N HA -0.170 4.571 4.740 0.001 0.000 0.190 359 N C 1.598 177.281 175.510 0.289 0.000 1.030 359 N CA 2.137 55.323 53.050 0.228 0.000 0.849 359 N CB -0.089 38.482 38.487 0.141 0.000 1.012 359 N HN 0.364 nan 8.380 nan 0.000 0.423 360 T N 3.076 117.740 114.554 0.183 0.000 2.708 360 T HA -0.098 4.253 4.350 0.001 0.000 0.266 360 T C 1.902 176.721 174.700 0.198 0.000 1.037 360 T CA 0.469 62.697 62.100 0.214 0.000 1.146 360 T CB -0.311 68.666 68.868 0.181 0.000 0.865 360 T HN 0.171 nan 8.240 nan 0.000 0.435 361 L N 0.841 122.147 121.223 0.138 0.000 2.042 361 L HA -0.056 4.284 4.340 0.001 0.000 0.210 361 L C 2.185 179.108 176.870 0.089 0.000 1.076 361 L CA 1.821 56.717 54.840 0.093 0.000 0.749 361 L CB -0.839 41.259 42.059 0.065 0.000 0.893 361 L HN 0.345 nan 8.230 nan 0.000 0.432 362 L N -1.401 119.883 121.223 0.103 0.000 2.044 362 L HA -0.209 4.131 4.340 0.001 0.000 0.205 362 L C 2.562 179.411 176.870 -0.035 0.000 1.075 362 L CA 1.139 55.983 54.840 0.008 0.000 0.747 362 L CB -0.649 41.377 42.059 -0.055 0.000 0.903 362 L HN 0.111 nan 8.230 nan 0.000 0.435 363 F N 0.293 120.267 119.950 0.041 0.000 2.234 363 F HA -0.173 4.354 4.527 0.001 0.000 0.299 363 F C 2.554 178.370 175.800 0.027 0.000 1.087 363 F CA 1.099 59.123 58.000 0.039 0.000 1.340 363 F CB -0.097 38.938 39.000 0.059 0.000 1.031 363 F HN 0.075 nan 8.300 nan 0.000 0.500 364 E N 0.131 120.447 120.200 0.193 0.000 2.358 364 E HA -0.105 4.245 4.350 0.001 0.000 0.195 364 E C 1.915 178.541 176.600 0.043 0.000 1.010 364 E CA 0.975 57.433 56.400 0.097 0.000 0.856 364 E CB -0.261 29.486 29.700 0.079 0.000 0.795 364 E HN 0.369 nan 8.360 nan 0.000 0.504 365 M N -0.326 119.292 119.600 0.030 0.000 2.236 365 M HA -0.021 4.460 4.480 0.001 0.000 0.266 365 M C 2.223 178.515 176.300 -0.014 0.000 1.070 365 M CA 1.284 56.583 55.300 -0.002 0.000 1.137 365 M CB -0.101 32.493 32.600 -0.010 0.000 1.378 365 M HN -0.029 nan 8.290 nan 0.000 0.426 366 K N 1.487 121.874 120.400 -0.022 0.000 2.148 366 K HA -0.162 4.158 4.320 0.001 0.000 0.204 366 K C 2.015 178.614 176.600 -0.001 0.000 1.050 366 K CA 1.406 57.675 56.287 -0.030 0.000 0.942 366 K CB 0.017 32.475 32.500 -0.070 0.000 0.724 366 K HN 0.372 nan 8.250 nan 0.000 0.446 367 R N 0.451 120.963 120.500 0.021 0.000 2.200 367 R HA -0.021 4.319 4.340 0.001 0.000 0.208 367 R C 1.944 178.245 176.300 0.001 0.000 1.033 367 R CA 0.971 57.083 56.100 0.019 0.000 1.000 367 R CB -0.199 30.120 30.300 0.032 0.000 0.906 367 R HN 0.218 nan 8.270 nan 0.000 0.462 368 R N -0.261 120.236 120.500 -0.005 0.000 2.365 368 R HA 0.296 4.637 4.340 0.001 0.000 0.223 368 R C 0.737 177.026 176.300 -0.018 0.000 0.899 368 R CA 0.442 56.534 56.100 -0.014 0.000 1.059 368 R CB 0.413 30.702 30.300 -0.018 0.000 1.086 368 R HN 0.235 nan 8.270 nan 0.000 0.522 369 G N 0.716 109.506 108.800 -0.018 0.000 2.143 369 G HA2 -0.319 3.641 3.960 0.001 0.000 0.248 369 G HA3 -0.319 3.641 3.960 0.001 0.000 0.248 369 G C 0.319 175.201 174.900 -0.030 0.000 0.991 369 G CA 0.068 45.155 45.100 -0.023 0.000 0.689 369 G HN 0.702 nan 8.290 nan 0.000 0.522 370 A N -0.753 122.048 122.820 -0.031 0.000 2.483 370 A HA 0.662 4.983 4.320 0.001 0.000 0.238 370 A C 1.328 178.883 177.584 -0.048 0.000 1.070 370 A CA 1.206 53.218 52.037 -0.042 0.000 0.770 370 A CB 0.270 19.246 19.000 -0.040 0.000 1.008 370 A HN 0.588 nan 8.150 nan 0.000 0.497 371 R N 0.286 120.743 120.500 -0.072 0.000 2.225 371 R HA 0.185 4.526 4.340 0.001 0.000 0.194 371 R C -0.167 176.068 176.300 -0.109 0.000 0.957 371 R CA 0.789 56.839 56.100 -0.082 0.000 1.042 371 R CB 0.149 30.387 30.300 -0.102 0.000 1.004 371 R HN 0.623 nan 8.270 nan 0.000 0.509 372 K N 0.426 120.734 120.400 -0.153 0.000 2.426 372 K HA 0.601 4.921 4.320 0.001 0.000 0.254 372 K C -0.792 175.776 176.600 -0.053 0.000 0.936 372 K CA -0.570 55.591 56.287 -0.210 0.000 0.801 372 K CB 2.333 34.502 32.500 -0.552 0.000 1.139 372 K HN 0.167 nan 8.250 nan 0.000 0.424 373 G N 2.132 110.986 108.800 0.090 0.000 2.612 373 G HA2 0.704 4.664 3.960 0.001 0.000 0.298 373 G HA3 0.704 4.664 3.960 0.001 0.000 0.298 373 G C -1.900 173.103 174.900 0.172 0.000 1.336 373 G CA -0.612 44.541 45.100 0.088 0.000 0.953 373 G HN 0.474 nan 8.290 nan 0.000 0.482 374 L N 0.689 121.962 121.223 0.083 0.000 2.401 374 L HA 0.876 5.216 4.340 0.001 0.000 0.266 374 L C -0.372 176.518 176.870 0.033 0.000 0.991 374 L CA -0.878 54.020 54.840 0.096 0.000 0.818 374 L CB 2.173 44.304 42.059 0.121 0.000 1.321 374 L HN 0.792 nan 8.230 nan 0.000 0.413 375 A N 2.393 125.256 122.820 0.072 0.000 2.356 375 A HA 0.771 5.092 4.320 0.001 0.000 0.310 375 A C -0.787 176.859 177.584 0.103 0.000 1.075 375 A CA -0.383 51.695 52.037 0.068 0.000 0.746 375 A CB 1.847 20.887 19.000 0.067 0.000 1.221 375 A HN 0.610 nan 8.150 nan 0.000 0.443 376 T N 1.610 116.235 114.554 0.118 0.000 2.923 376 T HA 0.680 5.030 4.350 0.001 0.000 0.311 376 T C -1.793 173.000 174.700 0.155 0.000 1.183 376 T CA -0.349 61.841 62.100 0.151 0.000 1.020 376 T CB 0.584 69.577 68.868 0.209 0.000 1.165 376 T HN 0.692 nan 8.240 nan 0.000 0.482 377 L N 3.276 124.581 121.223 0.137 0.000 2.445 377 L HA 0.637 4.978 4.340 0.001 0.000 0.262 377 L C 0.474 177.425 176.870 0.135 0.000 0.974 377 L CA -0.982 53.943 54.840 0.142 0.000 0.822 377 L CB 1.339 43.391 42.059 -0.012 0.000 1.339 377 L HN 0.948 nan 8.230 nan 0.000 0.409 378 C N 0.564 119.971 119.300 0.179 0.000 2.656 378 C HA 0.796 5.256 4.460 0.001 0.000 0.391 378 C C 0.212 175.281 174.990 0.132 0.000 1.300 378 C CA -0.848 58.259 59.018 0.149 0.000 2.302 378 C CB -0.401 27.432 27.740 0.155 0.000 2.655 378 C HN 0.659 nan 8.230 nan 0.000 0.656 379 I N 1.251 121.893 120.570 0.120 0.000 2.569 379 I HA 0.496 4.666 4.170 0.001 0.000 0.290 379 I C 0.830 177.021 176.117 0.124 0.000 1.088 379 I CA -0.331 61.035 61.300 0.109 0.000 1.047 379 I CB 1.660 39.716 38.000 0.094 0.000 1.237 379 I HN 1.018 nan 8.210 nan 0.000 0.421 380 G N 2.623 111.497 108.800 0.124 0.000 2.380 380 G HA2 0.413 4.373 3.960 0.001 0.000 0.242 380 G HA3 0.413 4.373 3.960 0.001 0.000 0.242 380 G C 0.885 175.872 174.900 0.146 0.000 1.298 380 G CA 0.640 45.816 45.100 0.128 0.000 0.878 380 G HN 1.232 nan 8.290 nan 0.000 0.542 381 G N 0.314 109.233 108.800 0.198 0.000 2.176 381 G HA2 0.268 4.228 3.960 0.001 0.000 0.232 381 G HA3 0.268 4.228 3.960 0.001 0.000 0.232 381 G C 1.057 176.099 174.900 0.237 0.000 0.986 381 G CA 0.731 46.026 45.100 0.324 0.000 0.643 381 G HN 2.693 nan 8.290 nan 0.000 0.522 382 G N -0.806 108.093 108.800 0.165 0.000 2.643 382 G HA2 0.101 4.061 3.960 0.001 0.000 0.280 382 G HA3 0.101 4.061 3.960 0.001 0.000 0.280 382 G C -0.108 174.847 174.900 0.092 0.000 1.120 382 G CA 0.979 46.146 45.100 0.112 0.000 1.165 382 G HN 1.189 nan 8.290 nan 0.000 0.540 383 M N -0.731 118.928 119.600 0.098 0.000 2.716 383 M HA 0.768 5.248 4.480 0.001 0.000 0.278 383 M C 0.409 176.765 176.300 0.093 0.000 1.281 383 M CA -0.274 55.079 55.300 0.090 0.000 0.814 383 M CB 2.506 35.163 32.600 0.095 0.000 1.719 383 M HN 0.803 nan 8.290 nan 0.000 0.457 384 G N -0.035 108.821 108.800 0.094 0.000 2.690 384 G HA2 0.731 4.691 3.960 0.001 0.000 0.293 384 G HA3 0.731 4.691 3.960 0.001 0.000 0.293 384 G C -2.337 172.634 174.900 0.118 0.000 1.399 384 G CA -0.605 44.556 45.100 0.102 0.000 0.890 384 G HN 0.610 nan 8.290 nan 0.000 0.485 385 V N -0.529 119.463 119.914 0.128 0.000 2.969 385 V HA 0.899 5.019 4.120 0.001 0.000 0.304 385 V C -0.916 175.274 176.094 0.161 0.000 1.192 385 V CA 0.208 62.606 62.300 0.164 0.000 0.962 385 V CB 1.774 33.695 31.823 0.162 0.000 1.045 385 V HN 2.023 nan 8.190 nan 0.000 0.428 386 A N 6.233 129.168 122.820 0.192 0.000 2.594 386 A HA 1.001 5.322 4.320 0.001 0.000 0.291 386 A C -1.198 176.504 177.584 0.197 0.000 1.105 386 A CA -0.509 51.631 52.037 0.171 0.000 0.694 386 A CB 2.216 21.309 19.000 0.156 0.000 1.291 386 A HN 1.433 nan 8.150 nan 0.000 0.410 387 M N 0.478 120.171 119.600 0.156 0.000 2.470 387 M HA 0.567 5.047 4.480 0.001 0.000 0.285 387 M C -2.052 174.310 176.300 0.103 0.000 1.213 387 M CA -0.269 55.121 55.300 0.150 0.000 0.901 387 M CB 1.912 34.595 32.600 0.137 0.000 1.718 387 M HN 0.727 nan 8.290 nan 0.000 0.469 388 C N 4.728 124.055 119.300 0.045 0.000 2.322 388 C HA 0.704 5.164 4.460 0.001 0.000 0.324 388 C C -0.439 174.611 174.990 0.101 0.000 1.284 388 C CA -0.875 58.161 59.018 0.030 0.000 1.606 388 C CB 0.379 27.891 27.740 -0.381 0.000 2.251 388 C HN 0.592 nan 8.230 nan 0.000 0.502 389 I N 2.765 123.472 120.570 0.228 0.000 2.474 389 I HA 0.474 4.645 4.170 0.001 0.000 0.294 389 I C 0.004 176.303 176.117 0.304 0.000 1.005 389 I CA -0.163 61.258 61.300 0.201 0.000 1.113 389 I CB 1.639 39.710 38.000 0.117 0.000 1.289 389 I HN 0.732 nan 8.210 nan 0.000 0.436 390 E N 3.776 124.124 120.200 0.246 0.000 2.191 390 E HA 0.327 4.678 4.350 0.001 0.000 0.263 390 E C -0.426 176.230 176.600 0.093 0.000 0.881 390 E CA -0.508 56.019 56.400 0.211 0.000 0.757 390 E CB 1.441 31.316 29.700 0.292 0.000 1.147 390 E HN 0.672 nan 8.360 nan 0.000 0.414 391 S N 4.332 120.057 115.700 0.042 0.000 2.546 391 S HA 0.092 4.562 4.470 0.001 0.000 0.290 391 S C 0.588 175.197 174.600 0.015 0.000 1.290 391 S CA -0.436 57.770 58.200 0.010 0.000 1.069 391 S CB 0.353 63.545 63.200 -0.013 0.000 0.846 391 S HN 0.483 nan 8.310 nan 0.000 0.495 392 L N 0.000 121.227 121.223 0.007 0.000 2.949 392 L HA 0.000 4.341 4.340 0.001 0.000 0.249 392 L CA 0.000 54.845 54.840 0.008 0.000 0.813 392 L CB 0.000 42.061 42.059 0.004 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502