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 1kh7_1_B DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQGAT DATA SEQUENCE PAALVAHVTS RKcYGPSKTS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.119 176.094 0.042 0.000 1.182 6 V CA 0.000 62.326 62.300 0.043 0.000 1.235 6 V CB 0.000 31.849 31.823 0.043 0.000 1.184 7 L N 0.475 121.707 121.223 0.015 0.000 2.466 7 L HA 0.665 5.005 4.340 0.000 0.000 0.257 7 L C 1.568 178.443 176.870 0.009 0.000 1.189 7 L CA 1.473 56.312 54.840 -0.002 0.000 0.813 7 L CB 1.304 43.340 42.059 -0.039 0.000 1.118 7 L HN 0.633 nan 8.230 nan 0.000 0.471 8 E N 1.726 121.930 120.200 0.007 0.000 2.251 8 E HA -0.053 4.297 4.350 0.000 0.000 0.194 8 E C 0.688 177.301 176.600 0.022 0.000 0.964 8 E CA 0.338 56.773 56.400 0.058 0.000 0.868 8 E CB -0.070 29.671 29.700 0.068 0.000 0.828 8 E HN 0.648 nan 8.360 nan 0.000 0.481 9 N N 0.581 119.190 118.700 -0.153 0.000 2.439 9 N HA 0.167 4.907 4.740 0.000 0.000 0.249 9 N C 0.002 175.076 175.510 -0.726 0.000 1.003 9 N CA -0.369 52.396 53.050 -0.476 0.000 0.942 9 N CB 0.854 39.213 38.487 -0.212 0.000 1.115 9 N HN -0.011 nan 8.380 nan 0.000 0.505 10 R N 2.013 121.608 120.500 -1.508 0.000 2.652 10 R HA 0.342 4.682 4.340 0.000 0.000 0.372 10 R C -0.368 175.564 176.300 -0.614 0.000 1.104 10 R CA -0.343 55.255 56.100 -0.837 0.000 1.072 10 R CB 0.103 30.100 30.300 -0.504 0.000 1.367 10 R HN 0.514 nan 8.270 nan 0.000 0.577 11 A N 0.749 123.220 122.820 -0.582 0.000 2.287 11 A HA 0.669 4.989 4.320 0.000 0.000 0.273 11 A C 0.217 177.727 177.584 -0.124 0.000 1.091 11 A CA -0.307 51.623 52.037 -0.179 0.000 0.817 11 A CB 0.457 19.437 19.000 -0.033 0.000 1.069 11 A HN 0.321 nan 8.150 nan 0.000 0.492 12 A N 0.115 122.900 122.820 -0.059 0.000 2.540 12 A HA 0.228 4.548 4.320 0.000 0.000 0.239 12 A C 0.999 178.553 177.584 -0.050 0.000 1.061 12 A CA 0.233 52.240 52.037 -0.049 0.000 0.758 12 A CB -0.086 18.896 19.000 -0.029 0.000 0.991 12 A HN 0.924 nan 8.150 nan 0.000 0.502 13 Q N 1.305 121.076 119.800 -0.049 0.000 2.084 13 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 13 Q C 1.276 177.258 176.000 -0.030 0.000 0.978 13 Q CA 1.721 57.498 55.803 -0.043 0.000 0.844 13 Q CB 0.048 28.762 28.738 -0.039 0.000 0.898 13 Q HN 0.971 nan 8.270 nan 0.000 0.426 14 G N -0.084 108.701 108.800 -0.025 0.000 3.508 14 G HA2 0.030 3.990 3.960 0.000 0.000 0.172 14 G HA3 0.030 3.990 3.960 0.000 0.000 0.172 14 G C -1.129 173.761 174.900 -0.017 0.000 1.231 14 G CA -0.576 44.512 45.100 -0.019 0.000 1.218 14 G HN 0.201 nan 8.290 nan 0.000 0.709 15 N N 1.623 120.314 118.700 -0.016 0.000 2.415 15 N HA 0.178 4.918 4.740 0.000 0.000 0.246 15 N C 1.815 177.316 175.510 -0.015 0.000 1.078 15 N CA -0.253 52.788 53.050 -0.015 0.000 0.942 15 N CB 0.723 39.202 38.487 -0.013 0.000 1.140 15 N HN 0.463 nan 8.380 nan 0.000 0.501 16 I N 1.333 121.894 120.570 -0.015 0.000 2.700 16 I HA -0.149 4.021 4.170 0.000 0.000 0.261 16 I C 1.724 177.834 176.117 -0.012 0.000 1.219 16 I CA 1.046 62.337 61.300 -0.015 0.000 1.463 16 I CB -0.608 37.383 38.000 -0.015 0.000 1.092 16 I HN 0.444 nan 8.210 nan 0.000 0.452 17 T N -1.125 113.422 114.554 -0.012 0.000 3.067 17 T HA 0.440 4.790 4.350 0.000 0.000 0.261 17 T C 0.850 175.544 174.700 -0.010 0.000 1.110 17 T CA 0.243 62.337 62.100 -0.010 0.000 1.113 17 T CB -0.185 68.677 68.868 -0.010 0.000 0.917 17 T HN 0.443 nan 8.240 nan 0.000 0.499 18 A N 1.971 124.784 122.820 -0.011 0.000 2.294 18 A HA 0.717 5.037 4.320 0.000 0.000 0.330 18 A C -2.740 174.838 177.584 -0.011 0.000 1.133 18 A CA -2.287 49.744 52.037 -0.010 0.000 0.836 18 A CB 0.411 19.404 19.000 -0.011 0.000 1.190 18 A HN 0.158 nan 8.150 nan 0.000 0.492 19 P HA 0.218 nan 4.420 nan 0.000 0.260 19 P C 0.960 178.253 177.300 -0.012 0.000 1.185 19 P CA 2.179 65.273 63.100 -0.010 0.000 0.763 19 P CB 0.368 32.062 31.700 -0.009 0.000 0.776 20 G N 3.177 111.969 108.800 -0.013 0.000 2.184 20 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 20 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 20 G C 1.210 176.098 174.900 -0.019 0.000 0.975 20 G CA 0.233 45.323 45.100 -0.016 0.000 0.642 20 G HN 0.715 nan 8.290 nan 0.000 0.536 21 G N 0.007 108.797 108.800 -0.017 0.000 2.511 21 G HA2 0.352 4.312 3.960 0.000 0.000 0.217 21 G HA3 0.352 4.312 3.960 0.000 0.000 0.217 21 G C 1.564 176.451 174.900 -0.022 0.000 1.133 21 G CA 1.839 46.928 45.100 -0.019 0.000 0.792 21 G HN 1.540 nan 8.290 nan 0.000 0.539 22 A N -0.084 122.724 122.820 -0.021 0.000 2.308 22 A HA 0.390 4.710 4.320 0.000 0.000 0.217 22 A C 1.335 178.902 177.584 -0.028 0.000 1.216 22 A CA -0.442 51.581 52.037 -0.022 0.000 0.864 22 A CB 0.047 19.037 19.000 -0.017 0.000 0.902 22 A HN 0.259 nan 8.150 nan 0.000 0.499 23 R N 0.087 120.569 120.500 -0.030 0.000 2.640 23 R HA 0.156 4.496 4.340 0.000 0.000 0.270 23 R C 0.581 176.849 176.300 -0.054 0.000 1.024 23 R CA 0.162 56.240 56.100 -0.036 0.000 1.085 23 R CB 0.375 30.655 30.300 -0.034 0.000 0.963 23 R HN 0.386 nan 8.270 nan 0.000 0.426 24 R N 1.672 122.134 120.500 -0.063 0.000 2.254 24 R HA 0.198 4.538 4.340 0.000 0.000 0.193 24 R C 0.199 176.437 176.300 -0.104 0.000 0.929 24 R CA 0.154 56.194 56.100 -0.100 0.000 1.038 24 R CB 0.357 30.598 30.300 -0.099 0.000 1.009 24 R HN 0.376 nan 8.270 nan 0.000 0.512 25 L N 1.233 122.414 121.223 -0.070 0.000 2.276 25 L HA 0.190 4.530 4.340 0.000 0.000 0.286 25 L C 0.777 177.615 176.870 -0.053 0.000 1.061 25 L CA -0.087 54.717 54.840 -0.060 0.000 0.807 25 L CB 1.830 43.865 42.059 -0.040 0.000 1.177 25 L HN 0.052 nan 8.230 nan 0.000 0.429 26 T N 0.980 115.502 114.554 -0.054 0.000 3.067 26 T HA 0.201 4.551 4.350 0.000 0.000 0.257 26 T C 0.762 175.443 174.700 -0.031 0.000 1.105 26 T CA 0.609 62.682 62.100 -0.044 0.000 1.104 26 T CB 0.540 69.380 68.868 -0.047 0.000 0.925 26 T HN 0.869 nan 8.240 nan 0.000 0.498 27 G N 0.223 109.006 108.800 -0.029 0.000 2.635 27 G HA2 0.314 4.274 3.960 0.000 0.000 0.194 27 G HA3 0.314 4.274 3.960 0.000 0.000 0.194 27 G C -1.996 172.894 174.900 -0.018 0.000 1.198 27 G CA -0.531 44.557 45.100 -0.021 0.000 0.972 27 G HN 0.117 nan 8.290 nan 0.000 0.520 28 D N 0.385 120.777 120.400 -0.014 0.000 2.274 28 D HA 0.274 4.914 4.640 0.000 0.000 0.239 28 D C 0.692 176.987 176.300 -0.009 0.000 1.104 28 D CA -0.185 53.809 54.000 -0.011 0.000 0.840 28 D CB 1.845 42.640 40.800 -0.009 0.000 1.100 28 D HN 0.394 nan 8.370 nan 0.000 0.477 29 Q N 1.545 121.341 119.800 -0.008 0.000 2.311 29 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 29 Q C 1.694 177.692 176.000 -0.003 0.000 0.954 29 Q CA 0.799 56.599 55.803 -0.005 0.000 0.885 29 Q CB 0.332 29.068 28.738 -0.004 0.000 0.963 29 Q HN 0.575 nan 8.270 nan 0.000 0.471 30 T N 1.130 115.681 114.554 -0.004 0.000 2.620 30 T HA -0.306 4.044 4.350 0.000 0.000 0.267 30 T C 1.892 176.589 174.700 -0.004 0.000 1.044 30 T CA 1.697 63.795 62.100 -0.004 0.000 1.161 30 T CB -0.369 68.496 68.868 -0.004 0.000 0.862 30 T HN 0.448 nan 8.240 nan 0.000 0.438 31 A N 1.371 124.189 122.820 -0.004 0.000 1.873 31 A HA 0.225 4.545 4.320 0.000 0.000 0.215 31 A C 2.708 180.290 177.584 -0.003 0.000 1.186 31 A CA 1.897 53.931 52.037 -0.004 0.000 0.616 31 A CB -1.224 17.773 19.000 -0.004 0.000 0.823 31 A HN 0.542 nan 8.150 nan 0.000 0.442 32 A N -0.316 122.504 122.820 0.000 0.000 1.883 32 A HA -0.084 4.236 4.320 0.000 0.000 0.217 32 A C 2.213 179.801 177.584 0.006 0.000 1.186 32 A CA 1.552 53.593 52.037 0.006 0.000 0.624 32 A CB -0.638 18.367 19.000 0.009 0.000 0.822 32 A HN 0.465 nan 8.150 nan 0.000 0.444 33 L N -1.300 119.925 121.223 0.003 0.000 2.046 33 L HA -0.187 4.153 4.340 0.000 0.000 0.208 33 L C 2.856 179.720 176.870 -0.009 0.000 1.077 33 L CA 1.904 56.744 54.840 0.001 0.000 0.747 33 L CB -0.437 41.622 42.059 0.001 0.000 0.896 33 L HN 0.511 nan 8.230 nan 0.000 0.432 34 R N 0.362 120.856 120.500 -0.010 0.000 2.091 34 R HA -0.180 4.160 4.340 0.000 0.000 0.238 34 R C 1.936 178.224 176.300 -0.020 0.000 1.136 34 R CA 1.877 57.968 56.100 -0.015 0.000 0.959 34 R CB -0.186 30.107 30.300 -0.012 0.000 0.856 34 R HN 0.452 nan 8.270 nan 0.000 0.437 35 N N -0.432 118.259 118.700 -0.015 0.000 2.309 35 N HA -0.107 4.633 4.740 0.000 0.000 0.182 35 N C 1.057 176.551 175.510 -0.027 0.000 1.018 35 N CA 1.242 54.282 53.050 -0.017 0.000 0.876 35 N CB 0.084 38.567 38.487 -0.007 0.000 0.972 35 N HN 0.320 nan 8.380 nan 0.000 0.434 36 S N 0.118 115.801 115.700 -0.028 0.000 2.593 36 S HA 0.143 4.613 4.470 0.000 0.000 0.217 36 S C 0.591 175.141 174.600 -0.083 0.000 0.966 36 S CA -0.157 58.011 58.200 -0.054 0.000 0.914 36 S CB -0.122 63.062 63.200 -0.027 0.000 0.776 36 S HN 0.137 nan 8.310 nan 0.000 0.523 37 L N 2.649 123.833 121.223 -0.065 0.000 2.312 37 L HA 0.460 4.800 4.340 0.000 0.000 0.287 37 L C 0.143 176.960 176.870 -0.088 0.000 1.091 37 L CA -0.294 54.501 54.840 -0.075 0.000 0.846 37 L CB 0.968 42.994 42.059 -0.056 0.000 1.219 37 L HN 0.193 nan 8.230 nan 0.000 0.439 38 S N 1.368 117.000 115.700 -0.112 0.000 2.532 38 S HA 0.306 4.776 4.470 0.000 0.000 0.299 38 S C 0.200 174.695 174.600 -0.174 0.000 1.105 38 S CA -0.814 57.318 58.200 -0.114 0.000 1.018 38 S CB 1.286 64.430 63.200 -0.094 0.000 1.021 38 S HN 0.692 nan 8.310 nan 0.000 0.483 39 D N 3.245 123.536 120.400 -0.181 0.000 2.363 39 D HA 0.122 4.762 4.640 0.000 0.000 0.214 39 D C -0.072 176.142 176.300 -0.144 0.000 1.093 39 D CA -0.213 53.599 54.000 -0.313 0.000 0.837 39 D CB 0.087 40.752 40.800 -0.226 0.000 0.948 39 D HN 0.399 nan 8.370 nan 0.000 0.507 40 K N 2.038 122.417 120.400 -0.035 0.000 2.319 40 K HA 0.202 4.522 4.320 0.000 0.000 0.265 40 K C -2.220 174.480 176.600 0.166 0.000 1.000 40 K CA -1.349 54.967 56.287 0.047 0.000 0.943 40 K CB 0.310 32.819 32.500 0.015 0.000 0.950 40 K HN 0.119 nan 8.250 nan 0.000 0.485 41 P HA 0.002 nan 4.420 nan 0.000 0.271 41 P C -1.093 176.219 177.300 0.020 0.000 1.216 41 P CA -0.141 63.006 63.100 0.078 0.000 0.776 41 P CB 0.818 32.530 31.700 0.021 0.000 0.881 42 A N 3.086 125.875 122.820 -0.052 0.000 2.331 42 A HA 0.212 4.532 4.320 0.000 0.000 0.283 42 A C 1.350 178.888 177.584 -0.076 0.000 1.142 42 A CA -0.533 51.470 52.037 -0.056 0.000 0.812 42 A CB 0.305 19.257 19.000 -0.080 0.000 1.074 42 A HN 0.626 nan 8.150 nan 0.000 0.497 43 K N 1.134 121.493 120.400 -0.068 0.000 2.211 43 K HA 0.011 4.331 4.320 0.000 0.000 0.201 43 K C -0.216 176.295 176.600 -0.148 0.000 1.052 43 K CA 0.755 56.999 56.287 -0.073 0.000 0.973 43 K CB 0.016 32.495 32.500 -0.037 0.000 0.766 43 K HN 0.811 nan 8.250 nan 0.000 0.466 44 N N 0.027 118.592 118.700 -0.225 0.000 2.357 44 N HA 0.374 5.114 4.740 0.000 0.000 0.284 44 N C -1.159 174.167 175.510 -0.307 0.000 1.236 44 N CA -0.522 52.237 53.050 -0.485 0.000 0.774 44 N CB 2.135 40.035 38.487 -0.977 0.000 1.534 44 N HN -0.054 nan 8.380 nan 0.000 0.478 45 I N 1.490 121.880 120.570 -0.300 0.000 2.569 45 I HA 0.447 4.617 4.170 0.000 0.000 0.290 45 I C -0.817 175.195 176.117 -0.174 0.000 1.088 45 I CA -0.565 60.664 61.300 -0.120 0.000 1.047 45 I CB 2.183 40.219 38.000 0.060 0.000 1.237 45 I HN 0.283 nan 8.210 nan 0.000 0.421 46 I N 6.731 127.237 120.570 -0.107 0.000 2.410 46 I HA 0.322 4.492 4.170 0.000 0.000 0.286 46 I C -1.031 175.008 176.117 -0.130 0.000 1.009 46 I CA -0.686 60.541 61.300 -0.121 0.000 1.111 46 I CB 2.060 40.054 38.000 -0.010 0.000 1.262 46 I HN 0.279 nan 8.210 nan 0.000 0.443 47 L N 8.127 129.225 121.223 -0.208 0.000 2.280 47 L HA 0.508 4.848 4.340 0.000 0.000 0.287 47 L C -1.096 175.669 176.870 -0.174 0.000 1.023 47 L CA -0.290 54.448 54.840 -0.169 0.000 0.819 47 L CB 0.909 42.889 42.059 -0.133 0.000 1.212 47 L HN 0.381 nan 8.230 nan 0.000 0.420 48 L N 6.520 127.643 121.223 -0.166 0.000 2.287 48 L HA 0.494 4.834 4.340 0.000 0.000 0.287 48 L C -0.380 176.372 176.870 -0.198 0.000 1.022 48 L CA -0.364 54.382 54.840 -0.157 0.000 0.814 48 L CB 1.573 43.549 42.059 -0.138 0.000 1.217 48 L HN 0.488 nan 8.230 nan 0.000 0.420 49 I N 2.490 122.951 120.570 -0.182 0.000 2.406 49 I HA 0.390 4.560 4.170 0.000 0.000 0.290 49 I C 0.661 176.690 176.117 -0.147 0.000 0.999 49 I CA -0.341 60.833 61.300 -0.210 0.000 1.124 49 I CB 1.923 39.801 38.000 -0.204 0.000 1.289 49 I HN 0.578 nan 8.210 nan 0.000 0.441 50 G N 4.731 113.432 108.800 -0.165 0.000 2.428 50 G HA2 0.146 4.106 3.960 0.000 0.000 0.320 50 G HA3 0.146 4.106 3.960 0.000 0.000 0.320 50 G C -0.251 174.562 174.900 -0.145 0.000 1.098 50 G CA -0.335 44.676 45.100 -0.149 0.000 0.984 50 G HN 0.606 nan 8.290 nan 0.000 0.444 51 D N 2.231 122.571 120.400 -0.099 0.000 2.363 51 D HA 0.290 4.930 4.640 0.000 0.000 0.263 51 D C 1.423 177.621 176.300 -0.170 0.000 1.258 51 D CA 1.465 55.400 54.000 -0.110 0.000 0.907 51 D CB 0.632 41.440 40.800 0.013 0.000 1.107 51 D HN 0.807 nan 8.370 nan 0.000 0.495 52 G N 4.228 112.777 108.800 -0.418 0.000 2.136 52 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 52 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 52 G C 0.597 175.427 174.900 -0.117 0.000 0.989 52 G CA 0.258 45.185 45.100 -0.288 0.000 0.682 52 G HN 0.569 nan 8.290 nan 0.000 0.522 53 M N 2.082 121.585 119.600 -0.161 0.000 3.176 53 M HA 0.465 4.945 4.480 0.000 0.000 0.284 53 M C 1.068 177.319 176.300 -0.081 0.000 1.392 53 M CA 0.425 55.660 55.300 -0.109 0.000 1.520 53 M CB -0.536 31.983 32.600 -0.135 0.000 1.100 53 M HN 0.275 nan 8.290 nan 0.000 0.555 54 G N 1.795 110.577 108.800 -0.031 0.000 2.563 54 G HA2 0.107 4.067 3.960 0.000 0.000 0.283 54 G HA3 0.107 4.067 3.960 0.000 0.000 0.283 54 G C -0.062 174.848 174.900 0.017 0.000 1.309 54 G CA -0.388 44.718 45.100 0.009 0.000 1.022 54 G HN 0.685 nan 8.290 nan 0.000 0.501 55 D N -1.006 119.417 120.400 0.038 0.000 2.144 55 D HA -0.117 4.523 4.640 0.000 0.000 0.199 55 D C 2.523 178.849 176.300 0.043 0.000 0.984 55 D CA 1.621 55.645 54.000 0.041 0.000 0.834 55 D CB 0.165 40.994 40.800 0.048 0.000 0.955 55 D HN 0.264 nan 8.370 nan 0.000 0.465 56 S N -0.170 115.555 115.700 0.041 0.000 2.382 56 S HA -0.185 4.285 4.470 0.000 0.000 0.228 56 S C 1.742 176.358 174.600 0.026 0.000 1.027 56 S CA 1.100 59.318 58.200 0.031 0.000 0.991 56 S CB -0.078 63.135 63.200 0.022 0.000 0.823 56 S HN 0.074 nan 8.310 nan 0.000 0.469 57 E N 1.125 121.338 120.200 0.021 0.000 2.106 57 E HA 0.034 4.384 4.350 0.000 0.000 0.192 57 E C 1.904 178.529 176.600 0.040 0.000 0.984 57 E CA 1.112 57.519 56.400 0.011 0.000 0.806 57 E CB -0.290 29.400 29.700 -0.016 0.000 0.750 57 E HN 0.586 nan 8.360 nan 0.000 0.458 58 I N 0.482 121.083 120.570 0.051 0.000 2.226 58 I HA -0.263 3.907 4.170 0.000 0.000 0.245 58 I C 1.948 178.182 176.117 0.196 0.000 1.100 58 I CA 1.321 62.694 61.300 0.121 0.000 1.374 58 I CB -0.402 37.653 38.000 0.092 0.000 1.057 58 I HN 0.130 nan 8.210 nan 0.000 0.413 59 T N 0.789 115.413 114.554 0.116 0.000 2.777 59 T HA -0.110 4.240 4.350 0.000 0.000 0.266 59 T C 2.105 176.860 174.700 0.093 0.000 1.040 59 T CA 1.342 63.498 62.100 0.093 0.000 1.141 59 T CB -0.339 68.565 68.868 0.059 0.000 0.868 59 T HN 0.453 nan 8.240 nan 0.000 0.444 60 A N 1.700 124.571 122.820 0.086 0.000 1.883 60 A HA 0.113 4.433 4.320 0.000 0.000 0.217 60 A C 2.680 180.356 177.584 0.153 0.000 1.186 60 A CA 1.954 54.046 52.037 0.092 0.000 0.624 60 A CB -1.245 17.785 19.000 0.050 0.000 0.822 60 A HN 0.509 nan 8.150 nan 0.000 0.444 61 A N -0.546 122.385 122.820 0.185 0.000 1.902 61 A HA -0.184 4.136 4.320 0.000 0.000 0.217 61 A C 2.289 180.045 177.584 0.287 0.000 1.181 61 A CA 1.792 54.002 52.037 0.288 0.000 0.623 61 A CB -0.527 18.663 19.000 0.318 0.000 0.818 61 A HN 0.553 nan 8.150 nan 0.000 0.443 62 R N -0.383 120.194 120.500 0.128 0.000 2.073 62 R HA -0.170 4.170 4.340 0.000 0.000 0.234 62 R C 1.860 178.079 176.300 -0.134 0.000 1.134 62 R CA 1.733 57.617 56.100 -0.361 0.000 0.952 62 R CB -0.372 29.740 30.300 -0.313 0.000 0.850 62 R HN 0.515 nan 8.270 nan 0.000 0.433 63 N N 0.049 118.751 118.700 0.003 0.000 2.061 63 N HA -0.235 4.505 4.740 0.000 0.000 0.193 63 N C 1.480 177.022 175.510 0.053 0.000 1.030 63 N CA 1.570 54.635 53.050 0.026 0.000 0.856 63 N CB -0.664 37.861 38.487 0.063 0.000 1.023 63 N HN 0.317 nan 8.380 nan 0.000 0.424 64 Y N 0.787 121.106 120.300 0.031 0.000 2.133 64 Y HA -0.011 4.539 4.550 0.000 0.000 0.287 64 Y C 2.231 178.180 175.900 0.083 0.000 1.134 64 Y CA 1.904 60.049 58.100 0.076 0.000 1.133 64 Y CB -0.439 38.110 38.460 0.148 0.000 0.987 64 Y HN 0.076 nan 8.280 nan 0.000 0.502 65 A N -0.597 122.390 122.820 0.278 0.000 1.975 65 A HA -0.004 4.316 4.320 0.000 0.000 0.215 65 A C 1.735 179.310 177.584 -0.015 0.000 1.170 65 A CA 1.554 53.716 52.037 0.209 0.000 0.656 65 A CB -0.155 19.077 19.000 0.388 0.000 0.821 65 A HN 0.522 nan 8.150 nan 0.000 0.449 66 E N -1.365 118.755 120.200 -0.133 0.000 2.572 66 E HA 0.324 4.674 4.350 0.000 0.000 0.220 66 E C 0.619 177.148 176.600 -0.119 0.000 0.945 66 E CA 0.569 56.873 56.400 -0.161 0.000 1.070 66 E CB 0.623 30.142 29.700 -0.303 0.000 1.090 66 E HN 0.694 nan 8.360 nan 0.000 0.506 67 G N 1.366 110.100 108.800 -0.109 0.000 2.705 67 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 67 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 67 G C 0.844 175.707 174.900 -0.063 0.000 1.285 67 G CA -0.107 44.947 45.100 -0.077 0.000 0.800 67 G HN 0.199 nan 8.290 nan 0.000 0.611 68 A N 0.677 123.474 122.820 -0.038 0.000 1.915 68 A HA 0.101 4.421 4.320 0.000 0.000 0.220 68 A C 2.781 180.352 177.584 -0.021 0.000 1.198 68 A CA 2.939 54.962 52.037 -0.024 0.000 0.647 68 A CB -0.791 18.201 19.000 -0.013 0.000 0.825 68 A HN 2.481 nan 8.150 nan 0.000 0.456 69 G N -1.127 107.661 108.800 -0.020 0.000 2.920 69 G HA2 0.392 4.352 3.960 0.000 0.000 0.208 69 G HA3 0.392 4.352 3.960 0.000 0.000 0.208 69 G C 0.740 175.641 174.900 0.002 0.000 1.159 69 G CA 0.700 45.793 45.100 -0.012 0.000 0.784 69 G HN 0.793 nan 8.290 nan 0.000 0.535 70 G N -0.241 108.554 108.800 -0.008 0.000 2.535 70 G HA2 0.512 4.472 3.960 0.000 0.000 0.282 70 G HA3 0.512 4.472 3.960 0.000 0.000 0.282 70 G C -0.807 174.157 174.900 0.107 0.000 1.350 70 G CA -0.550 44.564 45.100 0.023 0.000 1.039 70 G HN 0.598 nan 8.290 nan 0.000 0.509 71 F N -2.002 117.855 119.950 -0.154 0.000 2.635 71 F HA 0.608 5.135 4.527 0.000 0.000 0.314 71 F C -1.872 173.869 175.800 -0.097 0.000 1.119 71 F CA -2.221 55.705 58.000 -0.124 0.000 1.000 71 F CB 0.826 39.802 39.000 -0.039 0.000 1.278 71 F HN 0.300 nan 8.300 nan 0.000 0.446 72 F N 4.771 124.529 119.950 -0.321 0.000 2.502 72 F HA 0.341 4.868 4.527 0.000 0.000 0.371 72 F C 1.537 176.879 175.800 -0.763 0.000 1.083 72 F CA -0.054 57.700 58.000 -0.410 0.000 1.174 72 F CB 1.095 39.983 39.000 -0.187 0.000 1.096 72 F HN 0.636 nan 8.300 nan 0.000 0.545 73 K N 2.070 122.154 120.400 -0.527 0.000 2.281 73 K HA -0.106 4.214 4.320 0.000 0.000 0.203 73 K C 1.860 178.323 176.600 -0.228 0.000 1.046 73 K CA 1.109 57.085 56.287 -0.518 0.000 0.938 73 K CB -0.022 32.316 32.500 -0.269 0.000 0.737 73 K HN 0.885 nan 8.250 nan 0.000 0.458 74 G N 0.871 109.585 108.800 -0.144 0.000 2.764 74 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 74 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 74 G C 1.380 176.230 174.900 -0.083 0.000 1.304 74 G CA -0.258 44.776 45.100 -0.110 0.000 0.847 74 G HN 0.014 nan 8.290 nan 0.000 0.610 75 I N 1.615 122.115 120.570 -0.116 0.000 2.194 75 I HA -0.164 4.006 4.170 0.000 0.000 0.246 75 I C 1.491 177.626 176.117 0.030 0.000 1.093 75 I CA 1.344 62.587 61.300 -0.095 0.000 1.355 75 I CB -0.027 37.830 38.000 -0.239 0.000 1.046 75 I HN 0.091 nan 8.210 nan 0.000 0.413 76 D N 0.488 120.963 120.400 0.125 0.000 2.339 76 D HA 0.118 4.758 4.640 0.000 0.000 0.217 76 D C 1.670 178.130 176.300 0.267 0.000 1.050 76 D CA 0.498 54.633 54.000 0.225 0.000 0.856 76 D CB 0.403 41.430 40.800 0.379 0.000 0.922 76 D HN 0.305 nan 8.370 nan 0.000 0.518 77 A N 0.092 123.020 122.820 0.181 0.000 2.275 77 A HA 0.163 4.483 4.320 0.000 0.000 0.212 77 A C 0.683 178.328 177.584 0.103 0.000 1.201 77 A CA -0.133 52.018 52.037 0.191 0.000 0.843 77 A CB -0.069 19.009 19.000 0.131 0.000 0.873 77 A HN 0.064 nan 8.150 nan 0.000 0.492 78 L N 1.414 122.689 121.223 0.086 0.000 2.278 78 L HA 0.254 4.594 4.340 0.000 0.000 0.287 78 L C -0.902 176.032 176.870 0.106 0.000 1.072 78 L CA -1.276 53.624 54.840 0.100 0.000 0.819 78 L CB 0.852 42.955 42.059 0.073 0.000 1.176 78 L HN 0.128 nan 8.230 nan 0.000 0.435 79 P HA -0.131 nan 4.420 nan 0.000 0.216 79 P C 0.259 177.596 177.300 0.062 0.000 1.153 79 P CA 0.982 64.141 63.100 0.097 0.000 0.848 79 P CB 0.379 32.151 31.700 0.120 0.000 0.787 80 L N 1.526 122.782 121.223 0.056 0.000 2.260 80 L HA 0.281 4.621 4.340 0.000 0.000 0.289 80 L C 0.834 177.715 176.870 0.019 0.000 1.057 80 L CA 0.312 55.169 54.840 0.027 0.000 0.811 80 L CB 0.238 42.305 42.059 0.013 0.000 1.184 80 L HN 0.092 nan 8.230 nan 0.000 0.429 81 T N -0.085 114.477 114.554 0.014 0.000 2.907 81 T HA 0.954 5.304 4.350 0.000 0.000 0.292 81 T C -0.020 174.682 174.700 0.003 0.000 1.043 81 T CA -0.605 61.496 62.100 0.003 0.000 1.003 81 T CB 2.808 71.683 68.868 0.011 0.000 1.084 81 T HN 0.751 nan 8.240 nan 0.000 0.483 82 G N 0.318 109.113 108.800 -0.009 0.000 2.619 82 G HA2 0.585 4.545 3.960 0.000 0.000 0.305 82 G HA3 0.585 4.545 3.960 0.000 0.000 0.305 82 G C -2.229 172.675 174.900 0.007 0.000 1.330 82 G CA -0.938 44.169 45.100 0.011 0.000 0.789 82 G HN 0.752 nan 8.290 nan 0.000 0.487 83 Q N -0.625 119.208 119.800 0.054 0.000 2.375 83 Q HA 0.668 5.008 4.340 0.000 0.000 0.271 83 Q C -1.289 174.838 176.000 0.212 0.000 1.074 83 Q CA -0.817 55.045 55.803 0.098 0.000 0.808 83 Q CB 2.626 31.427 28.738 0.105 0.000 1.327 83 Q HN 0.747 nan 8.270 nan 0.000 0.441 84 Y N -1.810 118.551 120.300 0.101 0.000 2.581 84 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 84 Y C -0.774 175.208 175.900 0.136 0.000 1.036 84 Y CA -1.892 56.277 58.100 0.114 0.000 1.042 84 Y CB 0.455 38.982 38.460 0.113 0.000 1.289 84 Y HN 0.591 nan 8.280 nan 0.000 0.471 85 T N -0.077 114.536 114.554 0.098 0.000 2.907 85 T HA 0.505 4.855 4.350 0.000 0.000 0.284 85 T C -0.585 173.954 174.700 -0.268 0.000 1.004 85 T CA -0.225 61.828 62.100 -0.078 0.000 1.063 85 T CB 0.831 69.759 68.868 0.099 0.000 0.992 85 T HN 0.966 nan 8.240 nan 0.000 0.483 86 H N -1.173 117.848 119.070 -0.081 0.000 2.777 86 H HA 0.307 4.864 4.556 0.000 0.000 0.244 86 H C -0.416 174.853 175.328 -0.098 0.000 1.185 86 H CA -1.204 54.736 56.048 -0.180 0.000 0.945 86 H CB -1.310 28.413 29.762 -0.066 0.000 1.994 86 H HN 0.717 nan 8.280 nan 0.000 0.638 87 Y N 0.496 120.775 120.300 -0.036 0.000 2.550 87 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 87 Y C 0.459 176.354 175.900 -0.009 0.000 1.245 87 Y CA -0.720 57.381 58.100 0.000 0.000 1.462 87 Y CB 0.458 38.902 38.460 -0.028 0.000 1.340 87 Y HN 0.314 nan 8.280 nan 0.000 0.604 88 A N 3.764 126.654 122.820 0.117 0.000 2.806 88 A HA 0.823 5.143 4.320 0.000 0.000 0.254 88 A C -0.918 176.711 177.584 0.076 0.000 1.437 88 A CA -1.116 50.941 52.037 0.033 0.000 0.903 88 A CB 0.551 19.566 19.000 0.025 0.000 1.609 88 A HN 0.815 nan 8.150 nan 0.000 0.505 89 L N 0.547 121.798 121.223 0.046 0.000 2.354 89 L HA 0.365 4.705 4.340 0.000 0.000 0.269 89 L C -0.236 176.663 176.870 0.047 0.000 1.005 89 L CA -0.877 53.988 54.840 0.040 0.000 0.819 89 L CB 1.725 43.810 42.059 0.043 0.000 1.311 89 L HN 0.760 nan 8.230 nan 0.000 0.423 90 N N 2.345 121.045 118.700 -0.001 0.000 2.458 90 N HA 0.034 4.774 4.740 0.000 0.000 0.270 90 N C 0.603 176.106 175.510 -0.013 0.000 1.102 90 N CA 0.125 53.173 53.050 -0.003 0.000 0.967 90 N CB 1.555 40.021 38.487 -0.036 0.000 1.078 90 N HN 0.643 nan 8.380 nan 0.000 0.471 91 K N 3.450 123.829 120.400 -0.035 0.000 2.074 91 K HA -0.185 4.135 4.320 0.000 0.000 0.209 91 K C 1.122 177.633 176.600 -0.149 0.000 1.048 91 K CA 1.612 57.786 56.287 -0.188 0.000 0.926 91 K CB 0.267 32.523 32.500 -0.406 0.000 0.713 91 K HN 0.536 nan 8.250 nan 0.000 0.444 92 K N -0.663 119.680 120.400 -0.095 0.000 2.005 92 K HA -0.065 4.255 4.320 0.000 0.000 0.206 92 K C 2.240 178.814 176.600 -0.044 0.000 1.044 92 K CA 1.835 58.082 56.287 -0.067 0.000 0.942 92 K CB -0.367 32.103 32.500 -0.050 0.000 0.727 92 K HN 0.274 nan 8.250 nan 0.000 0.439 93 T N -2.239 112.293 114.554 -0.036 0.000 2.985 93 T HA 0.072 4.422 4.350 0.000 0.000 0.266 93 T C 1.662 176.347 174.700 -0.025 0.000 1.076 93 T CA 0.821 62.906 62.100 -0.025 0.000 1.135 93 T CB -0.211 68.642 68.868 -0.024 0.000 0.890 93 T HN 0.428 nan 8.240 nan 0.000 0.480 94 G N 1.340 110.120 108.800 -0.033 0.000 2.162 94 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 94 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 94 G C 0.027 174.909 174.900 -0.029 0.000 0.976 94 G CA 0.383 45.464 45.100 -0.033 0.000 0.655 94 G HN 0.694 nan 8.290 nan 0.000 0.533 95 K N 0.675 121.051 120.400 -0.041 0.000 2.090 95 K HA 0.485 4.805 4.320 0.000 0.000 0.250 95 K C -2.405 174.127 176.600 -0.114 0.000 1.004 95 K CA -2.048 54.200 56.287 -0.065 0.000 0.919 95 K CB 0.796 33.260 32.500 -0.061 0.000 1.045 95 K HN -0.035 nan 8.250 nan 0.000 0.471 96 P HA -0.081 nan 4.420 nan 0.000 0.266 96 P C -1.100 175.880 177.300 -0.534 0.000 1.195 96 P CA 0.329 63.222 63.100 -0.344 0.000 0.768 96 P CB 0.413 31.742 31.700 -0.617 0.000 0.838 97 D N 1.957 122.157 120.400 -0.334 0.000 2.440 97 D HA 0.134 4.774 4.640 0.000 0.000 0.239 97 D C 0.305 176.478 176.300 -0.211 0.000 1.084 97 D CA -0.482 53.364 54.000 -0.256 0.000 0.843 97 D CB 0.498 41.263 40.800 -0.059 0.000 1.097 97 D HN 0.252 nan 8.370 nan 0.000 0.531 98 Y N 1.586 121.931 120.300 0.075 0.000 2.333 98 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 98 Y C 1.082 177.057 175.900 0.123 0.000 1.144 98 Y CA 0.445 58.596 58.100 0.084 0.000 1.228 98 Y CB 0.107 38.586 38.460 0.031 0.000 0.985 98 Y HN 0.149 nan 8.280 nan 0.000 0.542 99 V N 0.577 120.622 119.914 0.219 0.000 2.326 99 V HA 0.211 4.331 4.120 0.000 0.000 0.281 99 V C 0.327 176.510 176.094 0.149 0.000 1.015 99 V CA -0.982 61.437 62.300 0.198 0.000 0.823 99 V CB 1.088 33.000 31.823 0.148 0.000 1.009 99 V HN 0.083 nan 8.190 nan 0.000 0.436 100 T N 3.335 118.008 114.554 0.198 0.000 2.788 100 T HA 0.286 4.636 4.350 0.000 0.000 0.287 100 T C -0.161 174.596 174.700 0.095 0.000 1.007 100 T CA -0.364 61.818 62.100 0.136 0.000 1.005 100 T CB 0.922 69.896 68.868 0.177 0.000 1.012 100 T HN 0.935 nan 8.240 nan 0.000 0.530 101 D N 0.406 120.845 120.400 0.064 0.000 2.592 101 D HA 0.356 4.996 4.640 0.000 0.000 0.259 101 D C 1.003 177.386 176.300 0.139 0.000 1.144 101 D CA -0.612 53.435 54.000 0.077 0.000 1.080 101 D CB 0.745 41.547 40.800 0.002 0.000 1.225 101 D HN 0.406 nan 8.370 nan 0.000 0.619 102 S N -0.787 115.039 115.700 0.210 0.000 2.383 102 S HA -0.031 4.439 4.470 0.000 0.000 0.227 102 S C 1.847 176.479 174.600 0.055 0.000 1.026 102 S CA 1.225 59.557 58.200 0.219 0.000 0.981 102 S CB -0.452 62.907 63.200 0.265 0.000 0.818 102 S HN 0.627 nan 8.310 nan 0.000 0.472 103 A N 1.581 124.398 122.820 -0.005 0.000 1.855 103 A HA 0.191 4.511 4.320 0.000 0.000 0.215 103 A C 2.361 179.838 177.584 -0.178 0.000 1.191 103 A CA 1.593 53.568 52.037 -0.103 0.000 0.613 103 A CB -1.184 17.758 19.000 -0.097 0.000 0.829 103 A HN 0.499 nan 8.150 nan 0.000 0.442 104 A N 0.376 123.104 122.820 -0.152 0.000 1.902 104 A HA -0.100 4.220 4.320 0.000 0.000 0.217 104 A C 2.511 179.988 177.584 -0.178 0.000 1.181 104 A CA 2.453 54.380 52.037 -0.183 0.000 0.623 104 A CB -0.990 17.930 19.000 -0.133 0.000 0.818 104 A HN 0.893 nan 8.150 nan 0.000 0.443 105 S N 0.411 116.047 115.700 -0.107 0.000 2.355 105 S HA 0.014 4.484 4.470 0.000 0.000 0.222 105 S C 2.170 176.541 174.600 -0.382 0.000 1.031 105 S CA 1.305 59.463 58.200 -0.070 0.000 0.993 105 S CB -0.881 62.404 63.200 0.142 0.000 0.859 105 S HN 0.913 nan 8.310 nan 0.000 0.453 106 A N 1.854 124.269 122.820 -0.675 0.000 1.933 106 A HA -0.055 4.265 4.320 0.000 0.000 0.218 106 A C 2.408 179.323 177.584 -1.114 0.000 1.175 106 A CA 2.112 53.224 52.037 -1.542 0.000 0.628 106 A CB -1.703 16.804 19.000 -0.821 0.000 0.814 106 A HN 0.557 nan 8.150 nan 0.000 0.444 107 T N 0.249 114.451 114.554 -0.586 0.000 2.788 107 T HA -0.034 4.316 4.350 0.000 0.000 0.268 107 T C 2.199 176.669 174.700 -0.383 0.000 1.044 107 T CA 1.529 63.379 62.100 -0.416 0.000 1.139 107 T CB -0.426 68.263 68.868 -0.298 0.000 0.867 107 T HN 0.615 nan 8.240 nan 0.000 0.454 108 A N 1.421 124.042 122.820 -0.332 0.000 1.877 108 A HA -0.107 4.213 4.320 0.000 0.000 0.216 108 A C 2.159 179.703 177.584 -0.067 0.000 1.186 108 A CA 1.881 53.797 52.037 -0.201 0.000 0.620 108 A CB -1.075 17.841 19.000 -0.140 0.000 0.822 108 A HN 0.860 nan 8.150 nan 0.000 0.443 109 W N 1.073 122.384 121.300 0.017 0.000 2.476 109 W HA 0.015 4.675 4.660 0.000 0.000 0.281 109 W C 1.783 178.428 176.519 0.211 0.000 1.230 109 W CA 1.374 58.795 57.345 0.127 0.000 1.287 109 W CB -0.994 28.558 29.460 0.154 0.000 1.108 109 W HN 0.329 nan 8.180 nan 0.000 0.567 110 S N -1.532 114.122 115.700 -0.076 0.000 2.558 110 S HA 0.134 4.604 4.470 0.000 0.000 0.217 110 S C 1.256 175.897 174.600 0.068 0.000 0.975 110 S CA 0.933 59.205 58.200 0.120 0.000 0.912 110 S CB -0.263 62.884 63.200 -0.089 0.000 0.776 110 S HN 0.239 nan 8.310 nan 0.000 0.526 111 T N -0.089 114.260 114.554 -0.341 0.000 3.057 111 T HA 0.492 4.842 4.350 0.000 0.000 0.254 111 T C 1.250 174.972 174.700 -1.630 0.000 0.965 111 T CA 0.476 62.081 62.100 -0.825 0.000 0.978 111 T CB 0.374 68.989 68.868 -0.421 0.000 1.169 111 T HN 0.723 nan 8.240 nan 0.000 0.489 112 G N 1.386 109.605 108.800 -0.969 0.000 2.157 112 G HA2 -0.155 3.805 3.960 0.000 0.000 0.239 112 G HA3 -0.155 3.805 3.960 0.000 0.000 0.239 112 G C 0.010 174.756 174.900 -0.257 0.000 0.982 112 G CA 0.181 44.926 45.100 -0.592 0.000 0.650 112 G HN 0.746 nan 8.290 nan 0.000 0.527 113 V N 0.480 120.189 119.914 -0.342 0.000 2.709 113 V HA 0.718 4.838 4.120 0.000 0.000 0.308 113 V C -0.039 175.921 176.094 -0.223 0.000 1.062 113 V CA -1.256 60.880 62.300 -0.274 0.000 0.901 113 V CB 1.700 33.257 31.823 -0.444 0.000 1.003 113 V HN 0.181 nan 8.190 nan 0.000 0.425 114 K N 2.773 123.073 120.400 -0.166 0.000 2.219 114 K HA 0.467 4.787 4.320 0.000 0.000 0.258 114 K C -0.061 176.463 176.600 -0.128 0.000 1.008 114 K CA 0.077 56.271 56.287 -0.155 0.000 0.928 114 K CB 1.369 33.795 32.500 -0.123 0.000 0.983 114 K HN 0.895 nan 8.250 nan 0.000 0.484 115 T N -0.105 114.380 114.554 -0.115 0.000 2.671 115 T HA 0.454 4.804 4.350 0.000 0.000 0.300 115 T C -1.440 173.235 174.700 -0.041 0.000 1.238 115 T CA -0.742 61.310 62.100 -0.081 0.000 1.020 115 T CB 0.374 69.128 68.868 -0.190 0.000 1.503 115 T HN 0.408 nan 8.240 nan 0.000 0.497 116 Y N 0.691 120.956 120.300 -0.058 0.000 2.374 116 Y HA 0.693 5.243 4.550 0.000 0.000 0.322 116 Y C 0.397 176.276 175.900 -0.036 0.000 1.275 116 Y CA -1.425 56.648 58.100 -0.044 0.000 1.307 116 Y CB -0.029 38.408 38.460 -0.038 0.000 1.282 116 Y HN 0.359 nan 8.280 nan 0.000 0.509 117 N N 0.881 119.603 118.700 0.037 0.000 2.447 117 N HA 0.310 5.050 4.740 0.000 0.000 0.263 117 N C 0.990 176.465 175.510 -0.059 0.000 1.226 117 N CA 1.264 54.294 53.050 -0.034 0.000 0.906 117 N CB 0.838 39.336 38.487 0.019 0.000 1.060 117 N HN 1.091 nan 8.380 nan 0.000 0.468 118 G N 0.199 108.915 108.800 -0.139 0.000 2.232 118 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 118 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 118 G C 0.211 174.984 174.900 -0.211 0.000 0.996 118 G CA 0.076 45.114 45.100 -0.104 0.000 0.626 118 G HN 0.883 nan 8.290 nan 0.000 0.509 119 A N 0.404 122.910 122.820 -0.524 0.000 2.388 119 A HA 0.749 5.069 4.320 0.000 0.000 0.257 119 A C 0.107 177.509 177.584 -0.303 0.000 1.095 119 A CA 0.158 51.869 52.037 -0.542 0.000 0.791 119 A CB 0.492 18.836 19.000 -1.093 0.000 1.029 119 A HN 0.872 nan 8.150 nan 0.000 0.489 120 L N 2.352 123.465 121.223 -0.183 0.000 2.388 120 L HA 0.505 4.845 4.340 0.000 0.000 0.267 120 L C 1.034 177.836 176.870 -0.112 0.000 0.995 120 L CA 0.232 54.979 54.840 -0.156 0.000 0.864 120 L CB 1.339 43.322 42.059 -0.126 0.000 1.216 120 L HN 1.243 nan 8.230 nan 0.000 0.430 121 G N 2.898 111.630 108.800 -0.113 0.000 2.147 121 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 121 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 121 G C -0.154 174.845 174.900 0.164 0.000 1.005 121 G CA 0.300 45.412 45.100 0.019 0.000 0.713 121 G HN 0.650 nan 8.290 nan 0.000 0.515 122 V N -2.347 117.606 119.914 0.065 0.000 2.925 122 V HA 0.833 4.953 4.120 0.000 0.000 0.311 122 V C 0.188 176.344 176.094 0.104 0.000 1.104 122 V CA -0.554 61.821 62.300 0.125 0.000 0.954 122 V CB 2.040 33.933 31.823 0.116 0.000 1.022 122 V HN 0.379 nan 8.190 nan 0.000 0.427 123 D N 2.585 123.100 120.400 0.192 0.000 2.425 123 D HA 0.188 4.828 4.640 0.000 0.000 0.274 123 D C 1.193 177.593 176.300 0.165 0.000 1.242 123 D CA -0.240 53.825 54.000 0.109 0.000 1.060 123 D CB 0.743 41.612 40.800 0.114 0.000 1.112 123 D HN 0.566 nan 8.370 nan 0.000 0.561 124 I N -0.946 119.657 120.570 0.056 0.000 2.614 124 I HA -0.196 3.974 4.170 0.000 0.000 0.258 124 I C 0.979 177.093 176.117 -0.004 0.000 1.189 124 I CA 0.816 62.140 61.300 0.041 0.000 1.462 124 I CB -0.112 37.816 38.000 -0.120 0.000 1.092 124 I HN 0.258 nan 8.210 nan 0.000 0.442 125 H N 1.546 120.671 119.070 0.090 0.000 2.536 125 H HA 0.138 4.694 4.556 0.000 0.000 0.276 125 H C 0.365 175.727 175.328 0.056 0.000 1.019 125 H CA 0.114 56.192 56.048 0.050 0.000 1.159 125 H CB -0.281 29.509 29.762 0.047 0.000 1.373 125 H HN 0.397 nan 8.280 nan 0.000 0.584 126 E N -0.065 120.255 120.200 0.199 0.000 2.883 126 E HA -0.230 4.120 4.350 0.000 0.000 0.271 126 E C 0.341 177.008 176.600 0.112 0.000 1.049 126 E CA 0.502 57.003 56.400 0.168 0.000 0.817 126 E CB -0.729 29.042 29.700 0.119 0.000 1.407 126 E HN 0.371 nan 8.360 nan 0.000 0.434 127 K N 1.646 122.114 120.400 0.113 0.000 2.183 127 K HA 0.172 4.492 4.320 0.000 0.000 0.274 127 K C -0.513 176.047 176.600 -0.066 0.000 1.009 127 K CA -0.615 55.673 56.287 0.002 0.000 0.888 127 K CB 0.826 33.322 32.500 -0.008 0.000 1.078 127 K HN -0.143 nan 8.250 nan 0.000 0.459 128 D N 2.720 123.020 120.400 -0.166 0.000 2.443 128 D HA 0.087 4.727 4.640 0.000 0.000 0.239 128 D C -0.342 175.699 176.300 -0.432 0.000 1.136 128 D CA 0.672 54.527 54.000 -0.243 0.000 0.879 128 D CB 0.413 40.985 40.800 -0.379 0.000 1.195 128 D HN 0.372 nan 8.370 nan 0.000 0.443 129 H N 0.954 119.930 119.070 -0.156 0.000 2.806 129 H HA 0.298 4.854 4.556 0.000 0.000 0.367 129 H C -2.346 172.943 175.328 -0.066 0.000 1.136 129 H CA -1.554 54.423 56.048 -0.118 0.000 1.178 129 H CB 2.213 31.907 29.762 -0.113 0.000 1.718 129 H HN 0.252 nan 8.280 nan 0.000 0.540 130 P HA -0.011 nan 4.420 nan 0.000 0.271 130 P C 0.166 177.555 177.300 0.148 0.000 1.216 130 P CA -0.161 63.008 63.100 0.114 0.000 0.776 130 P CB 0.889 32.630 31.700 0.069 0.000 0.881 131 T N -0.404 114.249 114.554 0.166 0.000 2.918 131 T HA 0.199 4.549 4.350 0.000 0.000 0.283 131 T C 1.250 176.011 174.700 0.102 0.000 1.001 131 T CA -0.714 61.458 62.100 0.120 0.000 1.041 131 T CB 0.620 69.510 68.868 0.036 0.000 1.028 131 T HN 0.184 nan 8.240 nan 0.000 0.511 132 I N 1.462 122.087 120.570 0.093 0.000 2.423 132 I HA -0.034 4.136 4.170 0.000 0.000 0.254 132 I C 1.914 177.767 176.117 -0.441 0.000 1.151 132 I CA 1.124 62.287 61.300 -0.228 0.000 1.421 132 I CB -0.549 37.198 38.000 -0.421 0.000 1.079 132 I HN 0.800 nan 8.210 nan 0.000 0.431 133 L N -0.138 120.881 121.223 -0.340 0.000 2.072 133 L HA -0.153 4.187 4.340 0.000 0.000 0.205 133 L C 2.366 179.202 176.870 -0.057 0.000 1.079 133 L CA 1.435 56.153 54.840 -0.204 0.000 0.752 133 L CB -0.445 41.633 42.059 0.032 0.000 0.906 133 L HN 0.216 nan 8.230 nan 0.000 0.436 134 E N -0.358 119.834 120.200 -0.013 0.000 2.077 134 E HA -0.262 4.088 4.350 0.000 0.000 0.193 134 E C 2.190 178.795 176.600 0.009 0.000 0.989 134 E CA 1.832 58.249 56.400 0.029 0.000 0.800 134 E CB -0.193 29.551 29.700 0.075 0.000 0.746 134 E HN 0.553 nan 8.360 nan 0.000 0.452 135 M N 0.370 119.960 119.600 -0.016 0.000 2.132 135 M HA -0.117 4.363 4.480 0.000 0.000 0.263 135 M C 2.523 178.795 176.300 -0.047 0.000 1.065 135 M CA 1.329 56.613 55.300 -0.027 0.000 1.122 135 M CB -0.233 32.342 32.600 -0.042 0.000 1.365 135 M HN 0.122 nan 8.290 nan 0.000 0.411 136 A N 0.636 123.406 122.820 -0.084 0.000 1.877 136 A HA -0.203 4.117 4.320 0.000 0.000 0.216 136 A C 2.177 179.770 177.584 0.014 0.000 1.186 136 A CA 1.967 53.978 52.037 -0.044 0.000 0.620 136 A CB -0.689 18.284 19.000 -0.045 0.000 0.822 136 A HN 0.452 nan 8.150 nan 0.000 0.443 137 K N -0.333 120.082 120.400 0.026 0.000 2.147 137 K HA -0.083 4.237 4.320 0.000 0.000 0.205 137 K C 2.011 178.629 176.600 0.030 0.000 1.049 137 K CA 1.158 57.471 56.287 0.043 0.000 0.936 137 K CB -0.279 32.251 32.500 0.051 0.000 0.722 137 K HN 0.388 nan 8.250 nan 0.000 0.446 138 A N 0.668 123.500 122.820 0.020 0.000 1.968 138 A HA 0.025 4.345 4.320 0.000 0.000 0.217 138 A C 2.101 179.693 177.584 0.014 0.000 1.169 138 A CA 1.407 53.454 52.037 0.017 0.000 0.638 138 A CB -0.396 18.613 19.000 0.015 0.000 0.812 138 A HN 0.412 nan 8.150 nan 0.000 0.446 139 A N -1.822 121.004 122.820 0.009 0.000 2.238 139 A HA 0.411 4.731 4.320 0.000 0.000 0.208 139 A C 1.720 179.315 177.584 0.018 0.000 1.177 139 A CA 1.217 53.259 52.037 0.008 0.000 0.804 139 A CB -0.810 18.188 19.000 -0.003 0.000 0.823 139 A HN 1.803 nan 8.150 nan 0.000 0.482 140 G N -2.048 106.768 108.800 0.026 0.000 2.176 140 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 140 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 140 G C -0.086 174.844 174.900 0.050 0.000 0.986 140 G CA 0.133 45.253 45.100 0.034 0.000 0.643 140 G HN 0.312 nan 8.290 nan 0.000 0.522 141 L N 1.223 122.481 121.223 0.059 0.000 2.453 141 L HA 0.743 5.083 4.340 0.000 0.000 0.261 141 L C 1.132 178.074 176.870 0.120 0.000 1.179 141 L CA 0.396 55.292 54.840 0.094 0.000 0.813 141 L CB 0.865 42.983 42.059 0.097 0.000 1.110 141 L HN 0.518 nan 8.230 nan 0.000 0.466 142 A N 0.563 123.482 122.820 0.166 0.000 2.340 142 A HA 0.654 4.974 4.320 0.000 0.000 0.268 142 A C -0.050 177.660 177.584 0.210 0.000 1.100 142 A CA -0.165 51.964 52.037 0.153 0.000 0.803 142 A CB 0.115 19.196 19.000 0.135 0.000 1.043 142 A HN 0.751 nan 8.150 nan 0.000 0.488 143 T N -0.672 113.980 114.554 0.163 0.000 2.893 143 T HA 0.781 5.131 4.350 0.000 0.000 0.291 143 T C -0.147 174.634 174.700 0.136 0.000 1.028 143 T CA -0.102 62.127 62.100 0.216 0.000 0.995 143 T CB 1.884 70.885 68.868 0.221 0.000 1.051 143 T HN 1.463 nan 8.240 nan 0.000 0.470 144 G N 0.657 109.535 108.800 0.129 0.000 2.667 144 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 144 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 144 G C -1.728 173.201 174.900 0.047 0.000 1.377 144 G CA -0.974 44.151 45.100 0.040 0.000 0.964 144 G HN 0.978 nan 8.290 nan 0.000 0.493 145 N N -0.123 118.604 118.700 0.044 0.000 2.558 145 N HA 0.463 5.203 4.740 0.000 0.000 0.285 145 N C -1.382 174.147 175.510 0.032 0.000 1.112 145 N CA -0.538 52.547 53.050 0.057 0.000 0.857 145 N CB 2.349 40.892 38.487 0.094 0.000 1.376 145 N HN 0.545 nan 8.380 nan 0.000 0.526 146 V N 1.622 121.545 119.914 0.015 0.000 2.823 146 V HA 0.903 5.023 4.120 0.000 0.000 0.312 146 V C -1.013 175.094 176.094 0.022 0.000 1.072 146 V CA -0.167 62.145 62.300 0.019 0.000 0.937 146 V CB 1.763 33.587 31.823 0.001 0.000 1.013 146 V HN 0.592 nan 8.190 nan 0.000 0.430 147 S N 2.392 118.113 115.700 0.035 0.000 2.565 147 S HA 0.496 4.966 4.470 0.000 0.000 0.269 147 S C 0.408 175.031 174.600 0.040 0.000 1.153 147 S CA 0.174 58.393 58.200 0.031 0.000 0.835 147 S CB 1.881 65.106 63.200 0.042 0.000 1.122 147 S HN 1.673 nan 8.310 nan 0.000 0.462 148 T N 0.536 115.104 114.554 0.024 0.000 3.107 148 T HA 0.586 4.936 4.350 0.000 0.000 0.249 148 T C 0.743 175.469 174.700 0.043 0.000 1.096 148 T CA 0.422 62.538 62.100 0.028 0.000 1.012 148 T CB -0.060 68.805 68.868 -0.004 0.000 0.977 148 T HN 0.869 nan 8.240 nan 0.000 0.527 149 A N 1.085 123.933 122.820 0.048 0.000 2.420 149 A HA 0.629 4.949 4.320 0.000 0.000 0.291 149 A C -0.114 177.500 177.584 0.051 0.000 1.228 149 A CA -0.949 51.122 52.037 0.056 0.000 0.933 149 A CB 0.556 19.595 19.000 0.065 0.000 1.428 149 A HN 0.456 nan 8.150 nan 0.000 0.493 150 E N -0.374 119.858 120.200 0.054 0.000 2.414 150 E HA 0.043 4.393 4.350 0.000 0.000 0.263 150 E C 0.200 176.791 176.600 -0.015 0.000 1.000 150 E CA -0.398 56.023 56.400 0.035 0.000 0.914 150 E CB 0.371 30.108 29.700 0.062 0.000 0.948 150 E HN 0.435 nan 8.360 nan 0.000 0.444 151 L N 3.111 124.327 121.223 -0.011 0.000 2.450 151 L HA -0.163 4.177 4.340 0.000 0.000 0.224 151 L C 1.561 178.364 176.870 -0.112 0.000 1.149 151 L CA 1.682 56.508 54.840 -0.024 0.000 0.816 151 L CB -0.505 41.572 42.059 0.029 0.000 0.932 151 L HN 0.513 nan 8.230 nan 0.000 0.449 152 Q N -1.071 118.582 119.800 -0.245 0.000 2.403 152 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 152 Q C 1.169 176.849 176.000 -0.534 0.000 0.932 152 Q CA 0.295 55.782 55.803 -0.527 0.000 0.945 152 Q CB -0.156 27.964 28.738 -1.029 0.000 1.045 152 Q HN 0.394 nan 8.270 nan 0.000 0.511 153 G N -0.129 108.519 108.800 -0.253 0.000 2.614 153 G HA2 0.232 4.192 3.960 0.000 0.000 0.239 153 G HA3 0.232 4.192 3.960 0.000 0.000 0.239 153 G C 0.855 175.722 174.900 -0.054 0.000 1.240 153 G CA 0.079 45.131 45.100 -0.080 0.000 0.842 153 G HN 0.274 nan 8.290 nan 0.000 0.584 154 A N 0.933 123.759 122.820 0.011 0.000 1.917 154 A HA -0.117 4.203 4.320 0.000 0.000 0.219 154 A C 2.516 180.086 177.584 -0.023 0.000 1.182 154 A CA 2.650 54.681 52.037 -0.009 0.000 0.633 154 A CB -0.956 18.058 19.000 0.024 0.000 0.819 154 A HN 0.653 nan 8.150 nan 0.000 0.448 155 T N 0.320 114.899 114.554 0.041 0.000 2.668 155 T HA -0.068 4.282 4.350 0.000 0.000 0.262 155 T C -0.115 174.634 174.700 0.082 0.000 1.045 155 T CA 1.532 63.688 62.100 0.094 0.000 1.152 155 T CB -1.230 67.754 68.868 0.193 0.000 0.864 155 T HN 0.520 nan 8.240 nan 0.000 0.419 156 P HA 0.096 nan 4.420 nan 0.000 0.218 156 P C 1.560 178.859 177.300 -0.001 0.000 1.152 156 P CA 1.204 64.334 63.100 0.051 0.000 0.826 156 P CB -0.210 31.510 31.700 0.033 0.000 0.790 157 A N 1.198 123.985 122.820 -0.055 0.000 1.917 157 A HA -0.139 4.181 4.320 0.000 0.000 0.219 157 A C 2.507 180.016 177.584 -0.125 0.000 1.182 157 A CA 2.334 54.309 52.037 -0.103 0.000 0.633 157 A CB -1.667 17.248 19.000 -0.141 0.000 0.819 157 A HN 0.226 nan 8.150 nan 0.000 0.448 158 A N -0.659 122.082 122.820 -0.132 0.000 2.084 158 A HA -0.071 4.250 4.320 0.000 0.000 0.221 158 A C 2.000 179.481 177.584 -0.171 0.000 1.161 158 A CA 1.545 53.467 52.037 -0.192 0.000 0.653 158 A CB -0.515 18.322 19.000 -0.273 0.000 0.802 158 A HN 0.517 nan 8.150 nan 0.000 0.457 159 L N -0.927 120.247 121.223 -0.081 0.000 2.446 159 L HA -0.003 4.337 4.340 0.000 0.000 0.219 159 L C 1.788 178.618 176.870 -0.068 0.000 1.116 159 L CA 0.905 55.731 54.840 -0.023 0.000 0.844 159 L CB 0.288 42.413 42.059 0.111 0.000 0.970 159 L HN 0.439 nan 8.230 nan 0.000 0.457 160 V N -5.382 114.459 119.914 -0.123 0.000 3.485 160 V HA 0.524 4.644 4.120 0.000 0.000 0.280 160 V C 0.522 176.471 176.094 -0.242 0.000 1.495 160 V CA -0.054 62.169 62.300 -0.129 0.000 1.018 160 V CB 0.239 32.034 31.823 -0.047 0.000 0.818 160 V HN 0.066 nan 8.190 nan 0.000 0.436 161 A N 0.374 122.994 122.820 -0.334 0.000 2.374 161 A HA 0.853 5.173 4.320 0.000 0.000 0.317 161 A C -0.959 176.326 177.584 -0.498 0.000 1.094 161 A CA -0.476 51.366 52.037 -0.325 0.000 0.765 161 A CB 0.926 19.822 19.000 -0.174 0.000 1.268 161 A HN 0.511 nan 8.150 nan 0.000 0.438 162 H N 1.193 120.245 119.070 -0.030 0.000 2.762 162 H HA 0.574 5.130 4.556 0.000 0.000 0.310 162 H C -1.413 173.904 175.328 -0.019 0.000 1.004 162 H CA -0.317 55.715 56.048 -0.028 0.000 1.267 162 H CB 1.311 31.061 29.762 -0.020 0.000 1.437 162 H HN 0.358 nan 8.280 nan 0.000 0.498 163 V N 2.197 122.140 119.914 0.049 0.000 3.012 163 V HA 0.054 4.174 4.120 0.000 0.000 0.307 163 V C 1.279 177.394 176.094 0.036 0.000 1.166 163 V CA -0.477 61.845 62.300 0.036 0.000 0.974 163 V CB 2.589 34.415 31.823 0.006 0.000 1.040 163 V HN 0.919 nan 8.190 nan 0.000 0.428 164 T N -0.368 114.225 114.554 0.066 0.000 3.055 164 T HA 0.069 4.419 4.350 0.000 0.000 0.265 164 T C 0.681 175.445 174.700 0.107 0.000 1.111 164 T CA 0.976 63.146 62.100 0.116 0.000 1.118 164 T CB 0.090 69.042 68.868 0.139 0.000 0.909 164 T HN 0.606 nan 8.240 nan 0.000 0.501 165 S N 0.737 116.473 115.700 0.060 0.000 2.619 165 S HA 0.392 4.862 4.470 0.000 0.000 0.280 165 S C 0.852 175.475 174.600 0.038 0.000 1.150 165 S CA -1.076 57.154 58.200 0.051 0.000 0.978 165 S CB 1.390 64.627 63.200 0.061 0.000 1.041 165 S HN 0.506 nan 8.310 nan 0.000 0.485 166 R N 3.439 123.954 120.500 0.026 0.000 2.341 166 R HA 0.071 4.411 4.340 0.000 0.000 0.213 166 R C 0.847 177.253 176.300 0.177 0.000 1.082 166 R CA 0.974 57.110 56.100 0.059 0.000 1.017 166 R CB -0.308 30.017 30.300 0.041 0.000 0.860 166 R HN 0.447 nan 8.270 nan 0.000 0.473 167 K N 0.353 120.826 120.400 0.122 0.000 2.487 167 K HA 0.092 4.412 4.320 0.000 0.000 0.192 167 K C -0.093 176.588 176.600 0.136 0.000 1.027 167 K CA 0.068 56.408 56.287 0.089 0.000 1.054 167 K CB 0.401 32.886 32.500 -0.025 0.000 0.824 167 K HN 0.158 nan 8.250 nan 0.000 0.510 168 c N 2.416 121.115 118.600 0.165 0.000 2.861 168 c HA 0.163 4.733 4.570 0.000 0.000 0.542 168 c C 1.377 175.579 174.090 0.186 0.000 1.074 168 c CA -0.906 55.500 56.329 0.128 0.000 1.232 168 c CB -2.171 40.377 42.510 0.064 0.000 1.433 168 c HN 0.371 nan 8.230 nan 0.000 0.606 169 Y N 1.808 122.079 120.300 -0.050 0.000 2.070 169 Y HA 0.076 4.626 4.550 0.000 0.000 0.279 169 Y C 1.937 177.776 175.900 -0.102 0.000 1.134 169 Y CA 1.818 59.876 58.100 -0.069 0.000 1.113 169 Y CB -0.852 37.574 38.460 -0.057 0.000 0.981 169 Y HN 0.527 nan 8.280 nan 0.000 0.487 170 G N -2.617 106.238 108.800 0.093 0.000 3.108 170 G HA2 0.373 4.333 3.960 0.000 0.000 0.268 170 G HA3 0.373 4.333 3.960 0.000 0.000 0.268 170 G C -2.103 172.792 174.900 -0.008 0.000 1.361 170 G CA -1.095 43.994 45.100 -0.017 0.000 1.047 170 G HN -0.141 nan 8.290 nan 0.000 0.540 171 P HA -0.168 nan 4.420 nan 0.000 0.215 171 P C 2.382 179.681 177.300 -0.001 0.000 1.157 171 P CA 2.650 65.746 63.100 -0.008 0.000 0.874 171 P CB 0.071 31.766 31.700 -0.008 0.000 0.790 172 S N 0.024 115.723 115.700 -0.003 0.000 2.363 172 S HA -0.227 4.244 4.470 0.000 0.000 0.218 172 S C 1.924 176.521 174.600 -0.005 0.000 1.035 172 S CA 1.363 59.560 58.200 -0.004 0.000 1.043 172 S CB -1.368 61.828 63.200 -0.008 0.000 0.986 172 S HN 0.087 nan 8.310 nan 0.000 0.423 173 K N 0.754 121.151 120.400 -0.006 0.000 2.152 173 K HA -0.068 4.252 4.320 0.000 0.000 0.206 173 K C 2.408 179.011 176.600 0.005 0.000 1.048 173 K CA 1.680 57.961 56.287 -0.010 0.000 0.933 173 K CB -0.618 31.868 32.500 -0.023 0.000 0.721 173 K HN 0.523 nan 8.250 nan 0.000 0.447 174 T N 0.537 115.099 114.554 0.014 0.000 2.737 174 T HA -0.102 4.248 4.350 0.000 0.000 0.265 174 T C 2.039 176.746 174.700 0.011 0.000 1.038 174 T CA 1.464 63.574 62.100 0.017 0.000 1.144 174 T CB -0.168 68.709 68.868 0.016 0.000 0.866 174 T HN 0.151 nan 8.240 nan 0.000 0.434 175 S N 1.555 117.260 115.700 0.007 0.000 2.365 175 S HA -0.224 4.246 4.470 0.000 0.000 0.225 175 S C 2.223 176.825 174.600 0.003 0.000 1.039 175 S CA 1.684 59.887 58.200 0.005 0.000 1.033 175 S CB -0.408 62.793 63.200 0.003 0.000 0.887 175 S HN 0.729 nan 8.310 nan 0.000 0.447 176 Q N 0.669 120.469 119.800 0.000 0.000 2.163 176 Q HA 0.039 4.379 4.340 0.000 0.000 0.198 176 Q C 1.491 177.491 176.000 -0.000 0.000 0.954 176 Q CA 1.079 56.881 55.803 -0.003 0.000 0.851 176 Q CB -0.019 28.714 28.738 -0.009 0.000 0.928 176 Q HN 0.389 nan 8.270 nan 0.000 0.459 177 K N -0.986 119.416 120.400 0.003 0.000 2.365 177 K HA 0.219 4.539 4.320 0.000 0.000 0.195 177 K C 0.224 176.836 176.600 0.020 0.000 1.079 177 K CA 0.226 56.518 56.287 0.009 0.000 0.979 177 K CB 1.073 33.576 32.500 0.005 0.000 0.929 177 K HN 0.070 nan 8.250 nan 0.000 0.523 178 c N 2.543 121.156 118.600 0.021 0.000 2.975 178 c HA 0.234 4.804 4.570 0.000 0.000 0.234 178 c C -1.579 172.524 174.090 0.022 0.000 1.666 178 c CA -1.386 54.960 56.329 0.028 0.000 1.534 178 c CB 0.246 42.776 42.510 0.034 0.000 2.642 178 c HN 0.282 nan 8.230 nan 0.000 0.516 179 P HA -0.183 nan 4.420 nan 0.000 0.217 179 P C 1.606 178.914 177.300 0.013 0.000 1.151 179 P CA 2.226 65.334 63.100 0.012 0.000 0.849 179 P CB 0.163 31.867 31.700 0.008 0.000 0.787 180 G N -0.683 108.127 108.800 0.017 0.000 2.471 180 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 180 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 180 G C 1.273 176.185 174.900 0.020 0.000 1.125 180 G CA 0.568 45.678 45.100 0.017 0.000 0.775 180 G HN 0.362 nan 8.290 nan 0.000 0.548 181 N N 0.234 118.949 118.700 0.025 0.000 2.356 181 N HA 0.303 5.043 4.740 0.000 0.000 0.178 181 N C 1.004 176.528 175.510 0.023 0.000 1.075 181 N CA 0.186 53.252 53.050 0.028 0.000 0.889 181 N CB 0.348 38.856 38.487 0.035 0.000 0.999 181 N HN 0.256 nan 8.380 nan 0.000 0.464 182 A N 1.063 123.895 122.820 0.019 0.000 2.561 182 A HA -0.027 4.293 4.320 0.000 0.000 0.251 182 A C 1.352 178.947 177.584 0.017 0.000 1.062 182 A CA -0.111 51.936 52.037 0.016 0.000 0.761 182 A CB -0.113 18.895 19.000 0.013 0.000 0.986 182 A HN 0.352 nan 8.150 nan 0.000 0.510 183 L N 2.763 123.998 121.223 0.021 0.000 2.021 183 L HA -0.194 4.146 4.340 0.000 0.000 0.215 183 L C 1.943 178.825 176.870 0.021 0.000 1.074 183 L CA 2.670 57.526 54.840 0.027 0.000 0.760 183 L CB -0.529 41.552 42.059 0.036 0.000 0.889 183 L HN 0.828 nan 8.230 nan 0.000 0.433 184 E N 0.986 121.196 120.200 0.016 0.000 2.385 184 E HA -0.076 4.274 4.350 0.000 0.000 0.201 184 E C 0.488 177.092 176.600 0.007 0.000 1.250 184 E CA 0.579 56.985 56.400 0.011 0.000 1.104 184 E CB -0.826 28.879 29.700 0.009 0.000 1.174 184 E HN 0.675 nan 8.360 nan 0.000 0.461 185 K N -1.794 118.611 120.400 0.008 0.000 3.020 185 K HA 0.177 4.497 4.320 0.000 0.000 0.133 185 K C 0.676 177.279 176.600 0.006 0.000 1.033 185 K CA 0.171 56.461 56.287 0.005 0.000 1.091 185 K CB -0.474 32.029 32.500 0.004 0.000 0.737 185 K HN 0.285 nan 8.250 nan 0.000 0.374 186 G N 0.119 108.924 108.800 0.008 0.000 2.259 186 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 186 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 186 G C 0.511 175.418 174.900 0.012 0.000 1.001 186 G CA -0.107 44.997 45.100 0.007 0.000 0.627 186 G HN 0.705 nan 8.290 nan 0.000 0.501 187 G N -0.148 108.661 108.800 0.016 0.000 2.634 187 G HA2 0.479 4.439 3.960 0.000 0.000 0.255 187 G HA3 0.479 4.439 3.960 0.000 0.000 0.255 187 G C 0.794 175.711 174.900 0.029 0.000 1.205 187 G CA 0.316 45.429 45.100 0.021 0.000 0.884 187 G HN 0.367 nan 8.290 nan 0.000 0.549 188 K N -0.003 120.419 120.400 0.036 0.000 2.504 188 K HA 0.254 4.574 4.320 0.000 0.000 0.195 188 K C 1.240 177.866 176.600 0.044 0.000 1.036 188 K CA 0.697 57.013 56.287 0.047 0.000 0.984 188 K CB -0.055 32.484 32.500 0.065 0.000 0.788 188 K HN 0.943 nan 8.250 nan 0.000 0.488 189 G N 0.900 109.720 108.800 0.032 0.000 2.498 189 G HA2 -0.205 3.755 3.960 0.000 0.000 0.651 189 G HA3 -0.205 3.755 3.960 0.000 0.000 0.651 189 G C -0.299 174.604 174.900 0.005 0.000 1.284 189 G CA -0.490 44.622 45.100 0.020 0.000 0.950 189 G HN 0.200 nan 8.290 nan 0.000 0.511 190 S N -0.978 114.714 115.700 -0.014 0.000 2.626 190 S HA 0.524 4.994 4.470 0.000 0.000 0.257 190 S C 1.821 176.387 174.600 -0.058 0.000 1.288 190 S CA 0.206 58.390 58.200 -0.027 0.000 0.980 190 S CB 0.776 63.953 63.200 -0.038 0.000 0.975 190 S HN 0.923 nan 8.310 nan 0.000 0.577 191 I N 0.914 121.438 120.570 -0.076 0.000 2.163 191 I HA -0.201 3.969 4.170 0.000 0.000 0.243 191 I C 2.734 178.750 176.117 -0.167 0.000 1.085 191 I CA 1.720 62.945 61.300 -0.125 0.000 1.347 191 I CB -0.959 36.937 38.000 -0.174 0.000 1.044 191 I HN 0.744 nan 8.210 nan 0.000 0.408 192 T N -0.096 114.320 114.554 -0.230 0.000 2.746 192 T HA -0.191 4.159 4.350 0.000 0.000 0.267 192 T C 1.739 176.273 174.700 -0.277 0.000 1.039 192 T CA 1.432 63.318 62.100 -0.356 0.000 1.142 192 T CB -0.302 68.222 68.868 -0.573 0.000 0.866 192 T HN 0.415 nan 8.240 nan 0.000 0.444 193 E N 0.996 121.085 120.200 -0.186 0.000 2.106 193 E HA -0.125 4.225 4.350 0.000 0.000 0.192 193 E C 2.545 179.108 176.600 -0.063 0.000 0.984 193 E CA 0.887 57.220 56.400 -0.112 0.000 0.806 193 E CB -0.097 29.574 29.700 -0.048 0.000 0.750 193 E HN 0.566 nan 8.360 nan 0.000 0.458 194 Q N 0.432 120.200 119.800 -0.053 0.000 2.123 194 Q HA -0.100 4.240 4.340 0.000 0.000 0.199 194 Q C 2.409 178.394 176.000 -0.025 0.000 0.966 194 Q CA 0.696 56.487 55.803 -0.019 0.000 0.845 194 Q CB -0.083 28.642 28.738 -0.021 0.000 0.907 194 Q HN 0.305 nan 8.270 nan 0.000 0.439 195 L N 0.445 121.632 121.223 -0.061 0.000 2.046 195 L HA -0.209 4.131 4.340 0.000 0.000 0.208 195 L C 2.003 178.870 176.870 -0.005 0.000 1.077 195 L CA 0.939 55.756 54.840 -0.038 0.000 0.747 195 L CB -0.133 41.889 42.059 -0.062 0.000 0.896 195 L HN 0.205 nan 8.230 nan 0.000 0.432 196 L N 0.292 121.483 121.223 -0.054 0.000 2.191 196 L HA -0.182 4.158 4.340 0.000 0.000 0.212 196 L C 2.255 179.177 176.870 0.087 0.000 1.103 196 L CA 1.475 56.286 54.840 -0.049 0.000 0.769 196 L CB -1.250 40.719 42.059 -0.149 0.000 0.908 196 L HN 0.396 nan 8.230 nan 0.000 0.438 197 N N -0.889 117.842 118.700 0.052 0.000 2.290 197 N HA 0.005 4.746 4.740 0.000 0.000 0.179 197 N C 1.816 177.381 175.510 0.092 0.000 1.016 197 N CA 1.088 54.185 53.050 0.078 0.000 0.871 197 N CB 0.097 38.627 38.487 0.073 0.000 0.987 197 N HN 0.303 nan 8.380 nan 0.000 0.431 198 A N 1.087 123.958 122.820 0.084 0.000 1.978 198 A HA -0.116 4.204 4.320 0.000 0.000 0.220 198 A C 1.057 178.701 177.584 0.100 0.000 1.170 198 A CA 0.683 52.770 52.037 0.082 0.000 0.636 198 A CB -0.457 18.580 19.000 0.061 0.000 0.810 198 A HN 0.413 nan 8.150 nan 0.000 0.448 199 R N -1.509 119.086 120.500 0.159 0.000 3.127 199 R HA -0.175 4.165 4.340 0.000 0.000 0.247 199 R C 0.099 176.459 176.300 0.100 0.000 0.896 199 R CA 0.121 56.317 56.100 0.160 0.000 0.624 199 R CB -1.848 28.468 30.300 0.026 0.000 1.154 199 R HN 0.824 nan 8.270 nan 0.000 0.474 200 A N 1.100 124.002 122.820 0.137 0.000 2.332 200 A HA 0.145 4.465 4.320 0.000 0.000 0.258 200 A C 1.074 178.711 177.584 0.089 0.000 1.087 200 A CA -0.045 52.057 52.037 0.109 0.000 0.802 200 A CB 0.337 19.410 19.000 0.122 0.000 1.042 200 A HN 0.579 nan 8.150 nan 0.000 0.489 201 D N -0.265 120.170 120.400 0.058 0.000 2.117 201 D HA -0.051 4.589 4.640 0.000 0.000 0.197 201 D C 0.080 176.397 176.300 0.027 0.000 0.987 201 D CA 1.616 55.630 54.000 0.023 0.000 0.829 201 D CB 0.003 40.809 40.800 0.010 0.000 0.961 201 D HN 0.209 nan 8.370 nan 0.000 0.460 202 V N 0.787 120.720 119.914 0.032 0.000 2.483 202 V HA 0.286 4.406 4.120 0.000 0.000 0.297 202 V C -0.354 175.762 176.094 0.037 0.000 1.027 202 V CA -0.459 61.853 62.300 0.020 0.000 0.855 202 V CB 2.149 33.955 31.823 -0.029 0.000 0.995 202 V HN -0.124 nan 8.190 nan 0.000 0.424 203 T N 6.799 121.376 114.554 0.037 0.000 2.906 203 T HA 0.673 5.023 4.350 0.000 0.000 0.302 203 T C -0.727 173.966 174.700 -0.011 0.000 1.002 203 T CA -0.276 61.837 62.100 0.022 0.000 0.988 203 T CB 0.682 69.564 68.868 0.023 0.000 0.972 203 T HN 0.382 nan 8.240 nan 0.000 0.447 204 L N 2.625 123.864 121.223 0.026 0.000 2.410 204 L HA 0.930 5.270 4.340 0.000 0.000 0.270 204 L C 0.555 177.491 176.870 0.110 0.000 0.983 204 L CA -0.649 54.244 54.840 0.089 0.000 0.822 204 L CB 2.103 44.303 42.059 0.235 0.000 1.285 204 L HN 0.864 nan 8.230 nan 0.000 0.409 205 G N 1.168 110.025 108.800 0.095 0.000 2.392 205 G HA2 0.492 4.452 3.960 0.000 0.000 0.260 205 G HA3 0.492 4.452 3.960 0.000 0.000 0.260 205 G C -0.951 173.987 174.900 0.064 0.000 1.226 205 G CA 0.063 45.233 45.100 0.118 0.000 0.913 205 G HN 0.800 nan 8.290 nan 0.000 0.483 206 G N -2.059 106.770 108.800 0.049 0.000 2.857 206 G HA2 0.629 4.589 3.960 0.000 0.000 0.217 206 G HA3 0.629 4.589 3.960 0.000 0.000 0.217 206 G C 1.006 175.914 174.900 0.014 0.000 1.357 206 G CA 0.468 45.586 45.100 0.030 0.000 1.033 206 G HN 2.354 nan 8.290 nan 0.000 0.571 207 G N -1.754 107.075 108.800 0.048 0.000 2.212 207 G HA2 0.162 4.122 3.960 0.000 0.000 0.255 207 G HA3 0.162 4.122 3.960 0.000 0.000 0.255 207 G C 0.970 175.965 174.900 0.158 0.000 1.062 207 G CA 0.907 46.064 45.100 0.096 0.000 0.815 207 G HN 1.592 nan 8.290 nan 0.000 0.497 208 A N -0.456 122.405 122.820 0.070 0.000 2.119 208 A HA 0.241 4.561 4.320 0.000 0.000 0.216 208 A C 2.076 179.754 177.584 0.156 0.000 1.152 208 A CA 2.058 54.126 52.037 0.051 0.000 0.708 208 A CB -0.209 18.743 19.000 -0.079 0.000 0.805 208 A HN 0.626 nan 8.150 nan 0.000 0.460 209 K N -0.353 120.123 120.400 0.126 0.000 2.103 209 K HA -0.141 4.179 4.320 0.000 0.000 0.207 209 K C 1.603 178.273 176.600 0.116 0.000 1.048 209 K CA 1.885 58.236 56.287 0.105 0.000 0.930 209 K CB -0.217 32.335 32.500 0.087 0.000 0.716 209 K HN 0.414 nan 8.250 nan 0.000 0.444 210 T N 0.235 114.869 114.554 0.134 0.000 3.023 210 T HA -0.022 4.329 4.350 0.000 0.000 0.266 210 T C 1.065 175.732 174.700 -0.055 0.000 1.093 210 T CA 0.640 62.761 62.100 0.035 0.000 1.129 210 T CB -0.150 68.717 68.868 -0.002 0.000 0.899 210 T HN 0.141 nan 8.240 nan 0.000 0.491 211 F N 1.445 121.370 119.950 -0.043 0.000 2.699 211 F HA 0.226 4.753 4.527 0.000 0.000 0.298 211 F C 2.261 178.034 175.800 -0.045 0.000 1.154 211 F CA -0.034 57.927 58.000 -0.066 0.000 1.457 211 F CB -0.307 38.632 39.000 -0.101 0.000 1.106 211 F HN 0.141 nan 8.300 nan 0.000 0.585 212 A N -0.792 122.097 122.820 0.115 0.000 2.208 212 A HA 0.024 4.344 4.320 0.000 0.000 0.209 212 A C 0.913 178.517 177.584 0.033 0.000 1.161 212 A CA 0.106 52.183 52.037 0.066 0.000 0.782 212 A CB -0.480 18.553 19.000 0.055 0.000 0.816 212 A HN 0.258 nan 8.150 nan 0.000 0.477 213 E N 0.786 120.992 120.200 0.009 0.000 2.349 213 E HA 0.349 4.699 4.350 0.000 0.000 0.265 213 E C -0.248 176.351 176.600 -0.002 0.000 1.064 213 E CA -0.094 56.303 56.400 -0.004 0.000 0.886 213 E CB 0.862 30.547 29.700 -0.025 0.000 1.036 213 E HN 0.386 nan 8.360 nan 0.000 0.413 214 T N -1.214 113.345 114.554 0.009 0.000 2.829 214 T HA 0.584 4.934 4.350 0.000 0.000 0.282 214 T C 0.088 174.803 174.700 0.026 0.000 0.990 214 T CA -1.086 61.029 62.100 0.025 0.000 1.028 214 T CB 1.541 70.428 68.868 0.031 0.000 0.951 214 T HN 0.482 nan 8.240 nan 0.000 0.460 215 A N 2.603 125.451 122.820 0.048 0.000 2.483 215 A HA 0.451 4.771 4.320 0.000 0.000 0.238 215 A C 1.517 179.130 177.584 0.048 0.000 1.070 215 A CA -0.009 52.062 52.037 0.057 0.000 0.770 215 A CB -0.163 18.906 19.000 0.116 0.000 1.008 215 A HN 1.143 nan 8.150 nan 0.000 0.497 216 T N -1.397 113.178 114.554 0.036 0.000 3.060 216 T HA 0.555 4.905 4.350 0.000 0.000 0.249 216 T C 0.463 175.177 174.700 0.023 0.000 1.079 216 T CA 0.683 62.797 62.100 0.025 0.000 1.013 216 T CB -0.201 68.676 68.868 0.016 0.000 0.975 216 T HN 1.777 nan 8.240 nan 0.000 0.518 217 A N -0.502 122.337 122.820 0.032 0.000 2.536 217 A HA 0.827 5.147 4.320 0.000 0.000 0.293 217 A C 0.348 177.948 177.584 0.027 0.000 1.119 217 A CA -0.231 51.817 52.037 0.019 0.000 0.654 217 A CB 0.604 19.612 19.000 0.013 0.000 1.291 217 A HN 1.459 nan 8.150 nan 0.000 0.439 218 G N -0.601 108.194 108.800 -0.009 0.000 2.725 218 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 218 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 218 G C 0.357 175.167 174.900 -0.150 0.000 1.357 218 G CA 0.559 45.632 45.100 -0.046 0.000 0.866 218 G HN 1.041 nan 8.290 nan 0.000 0.548 219 E N -0.695 119.280 120.200 -0.374 0.000 2.085 219 E HA -0.113 4.237 4.350 0.000 0.000 0.194 219 E C 1.271 177.484 176.600 -0.645 0.000 0.994 219 E CA 1.935 57.904 56.400 -0.718 0.000 0.801 219 E CB 0.022 28.836 29.700 -1.477 0.000 0.743 219 E HN 0.564 nan 8.360 nan 0.000 0.453 220 W N 2.217 123.525 121.300 0.013 0.000 3.151 220 W HA 0.202 4.862 4.660 0.000 0.000 0.424 220 W C 0.497 177.021 176.519 0.008 0.000 1.012 220 W CA -0.589 56.764 57.345 0.014 0.000 2.018 220 W CB -0.430 29.043 29.460 0.021 0.000 1.087 220 W HN 0.107 nan 8.180 nan 0.000 0.740 221 Q N 0.453 120.314 119.800 0.101 0.000 2.315 221 Q HA 0.260 4.600 4.340 0.000 0.000 0.289 221 Q C 1.393 177.434 176.000 0.069 0.000 1.044 221 Q CA 2.058 57.904 55.803 0.071 0.000 0.920 221 Q CB 0.702 29.450 28.738 0.018 0.000 1.214 221 Q HN 0.472 nan 8.270 nan 0.000 0.392 222 G N 3.420 112.258 108.800 0.063 0.000 2.299 222 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 222 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 222 G C -0.219 174.721 174.900 0.066 0.000 1.027 222 G CA 0.280 45.412 45.100 0.053 0.000 0.619 222 G HN 0.580 nan 8.290 nan 0.000 0.513 223 K N 1.893 122.354 120.400 0.101 0.000 2.098 223 K HA 0.525 4.845 4.320 0.000 0.000 0.261 223 K C 0.933 177.581 176.600 0.080 0.000 0.987 223 K CA 0.143 56.491 56.287 0.101 0.000 0.916 223 K CB 1.029 33.621 32.500 0.153 0.000 1.039 223 K HN 0.399 nan 8.250 nan 0.000 0.455 224 T N -0.678 113.911 114.554 0.059 0.000 2.856 224 T HA 0.031 4.381 4.350 0.000 0.000 0.306 224 T C 1.277 176.001 174.700 0.039 0.000 1.062 224 T CA -0.658 61.468 62.100 0.045 0.000 1.083 224 T CB 0.379 69.275 68.868 0.048 0.000 0.984 224 T HN 0.269 nan 8.240 nan 0.000 0.542 225 L N 0.638 121.868 121.223 0.013 0.000 2.191 225 L HA 0.092 4.432 4.340 0.000 0.000 0.212 225 L C 2.828 179.764 176.870 0.110 0.000 1.103 225 L CA 1.435 56.258 54.840 -0.029 0.000 0.769 225 L CB -1.352 40.568 42.059 -0.232 0.000 0.908 225 L HN 0.791 nan 8.230 nan 0.000 0.438 226 R N -0.230 120.378 120.500 0.180 0.000 2.075 226 R HA -0.145 4.195 4.340 0.000 0.000 0.232 226 R C 2.131 178.447 176.300 0.025 0.000 1.126 226 R CA 1.372 57.550 56.100 0.131 0.000 0.963 226 R CB 0.004 30.345 30.300 0.068 0.000 0.858 226 R HN 0.422 nan 8.270 nan 0.000 0.435 227 E N 0.029 120.245 120.200 0.027 0.000 2.077 227 E HA -0.244 4.106 4.350 0.000 0.000 0.193 227 E C 1.874 178.461 176.600 -0.021 0.000 0.989 227 E CA 1.322 57.733 56.400 0.019 0.000 0.800 227 E CB -0.062 29.668 29.700 0.050 0.000 0.746 227 E HN 0.459 nan 8.360 nan 0.000 0.452 228 E N 0.964 121.118 120.200 -0.077 0.000 2.085 228 E HA -0.238 4.112 4.350 0.000 0.000 0.194 228 E C 2.094 178.505 176.600 -0.316 0.000 0.994 228 E CA 1.037 57.241 56.400 -0.327 0.000 0.801 228 E CB -0.091 29.360 29.700 -0.415 0.000 0.743 228 E HN 0.203 nan 8.360 nan 0.000 0.453 229 A N 1.469 124.192 122.820 -0.162 0.000 1.884 229 A HA -0.290 4.030 4.320 0.000 0.000 0.219 229 A C 1.982 179.606 177.584 0.067 0.000 1.197 229 A CA 2.078 54.061 52.037 -0.091 0.000 0.637 229 A CB -0.709 18.177 19.000 -0.189 0.000 0.827 229 A HN 0.432 nan 8.150 nan 0.000 0.450 230 E N -0.415 119.788 120.200 0.006 0.000 2.051 230 E HA -0.100 4.250 4.350 0.000 0.000 0.192 230 E C 2.315 178.934 176.600 0.033 0.000 0.991 230 E CA 0.909 57.327 56.400 0.030 0.000 0.799 230 E CB -0.356 29.351 29.700 0.011 0.000 0.748 230 E HN 0.621 nan 8.360 nan 0.000 0.449 231 A N 1.725 124.553 122.820 0.013 0.000 2.024 231 A HA -0.170 4.150 4.320 0.000 0.000 0.220 231 A C 1.968 179.590 177.584 0.063 0.000 1.164 231 A CA 1.096 53.175 52.037 0.069 0.000 0.643 231 A CB -0.320 18.767 19.000 0.144 0.000 0.806 231 A HN 0.069 nan 8.150 nan 0.000 0.451 232 R N -1.579 118.910 120.500 -0.019 0.000 2.310 232 R HA 0.177 4.517 4.340 0.000 0.000 0.202 232 R C 1.173 177.449 176.300 -0.039 0.000 0.933 232 R CA 0.690 56.782 56.100 -0.014 0.000 1.054 232 R CB 0.013 30.266 30.300 -0.078 0.000 0.985 232 R HN 0.743 nan 8.270 nan 0.000 0.489 233 G N 0.457 109.250 108.800 -0.011 0.000 2.163 233 G HA2 -0.269 3.691 3.960 0.000 0.000 0.213 233 G HA3 -0.269 3.691 3.960 0.000 0.000 0.213 233 G C -0.244 174.594 174.900 -0.103 0.000 0.991 233 G CA -0.464 44.595 45.100 -0.069 0.000 0.653 233 G HN 0.271 nan 8.290 nan 0.000 0.518 234 Y N 1.537 121.801 120.300 -0.060 0.000 2.359 234 Y HA 0.460 5.010 4.550 0.000 0.000 0.330 234 Y C 1.280 177.139 175.900 -0.069 0.000 1.143 234 Y CA 0.064 58.124 58.100 -0.067 0.000 1.318 234 Y CB 0.667 39.076 38.460 -0.086 0.000 1.234 234 Y HN 0.241 nan 8.280 nan 0.000 0.522 235 Q N 3.076 122.931 119.800 0.093 0.000 2.267 235 Q HA 0.355 4.695 4.340 0.000 0.000 0.255 235 Q C -1.390 174.612 176.000 0.003 0.000 0.923 235 Q CA -0.728 55.092 55.803 0.027 0.000 0.925 235 Q CB 1.042 29.785 28.738 0.007 0.000 1.195 235 Q HN 0.406 nan 8.270 nan 0.000 0.417 236 L N 3.356 124.554 121.223 -0.042 0.000 2.280 236 L HA 0.395 4.735 4.340 0.000 0.000 0.287 236 L C -0.567 176.236 176.870 -0.111 0.000 1.023 236 L CA -0.498 54.272 54.840 -0.117 0.000 0.819 236 L CB 1.684 43.657 42.059 -0.143 0.000 1.212 236 L HN 0.449 nan 8.230 nan 0.000 0.420 237 V N 0.375 120.199 119.914 -0.150 0.000 2.628 237 V HA 0.823 4.943 4.120 0.000 0.000 0.306 237 V C 0.246 176.219 176.094 -0.202 0.000 1.045 237 V CA -0.132 62.115 62.300 -0.088 0.000 0.905 237 V CB 1.839 33.676 31.823 0.024 0.000 0.997 237 V HN 0.739 nan 8.190 nan 0.000 0.436 238 S N 0.867 116.531 115.700 -0.060 0.000 2.733 238 S HA 0.335 4.805 4.470 0.000 0.000 0.247 238 S C -0.026 174.731 174.600 0.263 0.000 1.043 238 S CA 0.125 58.289 58.200 -0.060 0.000 1.066 238 S CB -0.260 62.888 63.200 -0.086 0.000 1.045 238 S HN 1.130 nan 8.310 nan 0.000 0.586 239 D N -0.087 120.514 120.400 0.334 0.000 2.615 239 D HA 0.620 5.260 4.640 0.000 0.000 0.267 239 D C 0.918 177.294 176.300 0.127 0.000 1.236 239 D CA -0.336 53.808 54.000 0.240 0.000 0.839 239 D CB 1.079 41.941 40.800 0.103 0.000 1.380 239 D HN -0.070 nan 8.370 nan 0.000 0.433 240 A N 0.650 123.445 122.820 -0.041 0.000 1.908 240 A HA 0.051 4.371 4.320 0.000 0.000 0.218 240 A C 2.152 179.715 177.584 -0.035 0.000 1.181 240 A CA 3.090 55.064 52.037 -0.105 0.000 0.627 240 A CB -1.270 17.655 19.000 -0.125 0.000 0.818 240 A HN 0.837 nan 8.150 nan 0.000 0.445 241 A N 0.179 122.994 122.820 -0.009 0.000 1.902 241 A HA -0.107 4.213 4.320 0.000 0.000 0.217 241 A C 2.482 180.074 177.584 0.013 0.000 1.181 241 A CA 2.438 54.474 52.037 -0.001 0.000 0.623 241 A CB -0.935 18.066 19.000 0.002 0.000 0.818 241 A HN 0.907 nan 8.150 nan 0.000 0.443 242 S N -0.342 115.380 115.700 0.036 0.000 2.414 242 S HA -0.061 4.409 4.470 0.000 0.000 0.227 242 S C 1.796 176.427 174.600 0.052 0.000 1.022 242 S CA 1.099 59.323 58.200 0.040 0.000 0.958 242 S CB -0.569 62.658 63.200 0.044 0.000 0.797 242 S HN 0.487 nan 8.310 nan 0.000 0.493 243 L N 2.728 124.002 121.223 0.085 0.000 2.017 243 L HA 0.012 4.352 4.340 0.000 0.000 0.208 243 L C 1.739 178.623 176.870 0.023 0.000 1.073 243 L CA 1.837 56.732 54.840 0.091 0.000 0.745 243 L CB -1.300 40.819 42.059 0.100 0.000 0.894 243 L HN 0.266 nan 8.230 nan 0.000 0.432 244 N N -1.081 117.618 118.700 -0.003 0.000 2.289 244 N HA -0.196 4.545 4.740 0.000 0.000 0.184 244 N C 1.782 177.286 175.510 -0.011 0.000 1.016 244 N CA 1.029 54.068 53.050 -0.018 0.000 0.872 244 N CB -0.105 38.367 38.487 -0.026 0.000 0.973 244 N HN 0.544 nan 8.380 nan 0.000 0.433 245 S N 0.335 116.034 115.700 -0.002 0.000 2.489 245 S HA 0.015 4.485 4.470 0.000 0.000 0.228 245 S C 0.669 175.267 174.600 -0.003 0.000 0.995 245 S CA -0.149 58.050 58.200 -0.002 0.000 0.934 245 S CB -0.051 63.150 63.200 0.002 0.000 0.771 245 S HN -0.057 nan 8.310 nan 0.000 0.522 246 V N 3.108 123.022 119.914 -0.001 0.000 2.599 246 V HA 0.074 4.194 4.120 0.000 0.000 0.300 246 V C 1.446 177.533 176.094 -0.013 0.000 1.034 246 V CA 0.904 63.201 62.300 -0.005 0.000 1.115 246 V CB 0.882 32.704 31.823 -0.001 0.000 0.934 246 V HN 0.565 nan 8.190 nan 0.000 0.485 247 T N 2.890 117.436 114.554 -0.014 0.000 3.034 247 T HA 0.158 4.508 4.350 0.000 0.000 0.248 247 T C 0.324 175.012 174.700 -0.021 0.000 1.040 247 T CA 0.296 62.387 62.100 -0.016 0.000 1.107 247 T CB 0.088 68.949 68.868 -0.012 0.000 0.932 247 T HN 0.903 nan 8.240 nan 0.000 0.474 248 E N 0.091 120.277 120.200 -0.022 0.000 2.412 248 E HA 0.701 5.051 4.350 0.000 0.000 0.279 248 E C -1.897 174.686 176.600 -0.029 0.000 0.984 248 E CA -1.544 54.840 56.400 -0.027 0.000 0.788 248 E CB 1.927 31.614 29.700 -0.021 0.000 1.277 248 E HN 0.094 nan 8.360 nan 0.000 0.455 249 A N 2.125 124.924 122.820 -0.035 0.000 2.429 249 A HA 0.716 5.036 4.320 0.000 0.000 0.289 249 A C -1.316 176.246 177.584 -0.036 0.000 1.043 249 A CA -0.552 51.464 52.037 -0.035 0.000 0.722 249 A CB 0.825 19.805 19.000 -0.035 0.000 1.243 249 A HN 0.815 nan 8.150 nan 0.000 0.415 250 N N 0.701 119.376 118.700 -0.041 0.000 3.449 250 N HA 0.228 4.969 4.740 0.000 0.000 0.312 250 N C 0.170 175.645 175.510 -0.058 0.000 1.582 250 N CA -0.637 52.392 53.050 -0.036 0.000 0.850 250 N CB 0.259 38.730 38.487 -0.025 0.000 1.822 250 N HN 0.162 nan 8.380 nan 0.000 0.577 251 Q N -0.715 119.056 119.800 -0.048 0.000 2.364 251 Q HA 0.001 4.341 4.340 0.000 0.000 0.207 251 Q C 0.706 176.650 176.000 -0.094 0.000 0.970 251 Q CA 1.349 57.110 55.803 -0.070 0.000 0.888 251 Q CB -0.139 28.576 28.738 -0.038 0.000 0.951 251 Q HN 0.550 nan 8.270 nan 0.000 0.469 252 Q N 0.181 119.937 119.800 -0.073 0.000 2.204 252 Q HA 0.089 4.429 4.340 0.000 0.000 0.198 252 Q C 0.316 176.259 176.000 -0.095 0.000 0.946 252 Q CA 0.801 56.561 55.803 -0.071 0.000 0.859 252 Q CB 0.471 29.184 28.738 -0.042 0.000 0.946 252 Q HN 0.177 nan 8.270 nan 0.000 0.474 253 K N 0.944 121.288 120.400 -0.094 0.000 2.752 253 K HA 0.377 4.697 4.320 0.000 0.000 0.199 253 K C -2.714 173.824 176.600 -0.102 0.000 1.069 253 K CA -1.550 54.679 56.287 -0.095 0.000 1.033 253 K CB 2.051 34.519 32.500 -0.053 0.000 1.229 253 K HN -0.069 nan 8.250 nan 0.000 0.572 254 P HA 0.078 nan 4.420 nan 0.000 0.275 254 P C -0.845 176.472 177.300 0.028 0.000 1.227 254 P CA -0.676 62.344 63.100 -0.133 0.000 0.781 254 P CB 0.618 32.069 31.700 -0.415 0.000 0.906 255 L N 4.846 126.108 121.223 0.065 0.000 2.292 255 L HA 0.530 4.870 4.340 0.000 0.000 0.284 255 L C -1.091 175.834 176.870 0.091 0.000 1.065 255 L CA -0.428 54.452 54.840 0.066 0.000 0.806 255 L CB 0.525 42.597 42.059 0.021 0.000 1.175 255 L HN 0.161 nan 8.230 nan 0.000 0.431 256 L N 5.269 126.503 121.223 0.019 0.000 2.406 256 L HA 0.798 5.138 4.340 0.000 0.000 0.270 256 L C -0.318 176.394 176.870 -0.262 0.000 0.982 256 L CA -0.050 54.712 54.840 -0.130 0.000 0.843 256 L CB 1.398 43.307 42.059 -0.249 0.000 1.225 256 L HN 0.661 nan 8.230 nan 0.000 0.412 257 G N 5.823 114.423 108.800 -0.335 0.000 2.422 257 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 257 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 257 G C -1.264 173.060 174.900 -0.959 0.000 1.210 257 G CA -0.447 44.240 45.100 -0.689 0.000 0.930 257 G HN 0.537 nan 8.290 nan 0.000 0.468 258 L N 2.976 123.594 121.223 -1.008 0.000 2.366 258 L HA 0.333 4.673 4.340 0.000 0.000 0.266 258 L C -0.153 176.325 176.870 -0.653 0.000 1.010 258 L CA -0.681 53.731 54.840 -0.714 0.000 0.879 258 L CB 1.094 42.816 42.059 -0.561 0.000 1.228 258 L HN 0.533 nan 8.230 nan 0.000 0.439 259 F N 1.460 121.363 119.950 -0.079 0.000 2.765 259 F HA 0.474 5.001 4.527 0.000 0.000 0.302 259 F C 1.123 176.902 175.800 -0.035 0.000 1.111 259 F CA -0.282 57.686 58.000 -0.053 0.000 1.359 259 F CB 0.224 39.197 39.000 -0.046 0.000 1.097 259 F HN 0.450 nan 8.300 nan 0.000 0.577 260 A N -0.797 122.061 122.820 0.064 0.000 2.601 260 A HA 0.445 4.765 4.320 0.000 0.000 0.291 260 A C 0.020 177.619 177.584 0.024 0.000 1.075 260 A CA -0.627 51.443 52.037 0.055 0.000 0.671 260 A CB 0.443 19.488 19.000 0.076 0.000 1.277 260 A HN -0.085 nan 8.150 nan 0.000 0.417 261 D N 0.207 120.627 120.400 0.033 0.000 2.091 261 D HA 0.110 4.750 4.640 0.000 0.000 0.199 261 D C 1.492 177.828 176.300 0.060 0.000 0.980 261 D CA 2.312 56.336 54.000 0.040 0.000 0.831 261 D CB -0.010 40.812 40.800 0.037 0.000 0.987 261 D HN 0.682 nan 8.370 nan 0.000 0.460 262 G N -0.390 108.447 108.800 0.060 0.000 3.392 262 G HA2 0.197 4.157 3.960 0.000 0.000 0.188 262 G HA3 0.197 4.157 3.960 0.000 0.000 0.188 262 G C -0.101 174.842 174.900 0.071 0.000 1.485 262 G CA -0.393 44.752 45.100 0.075 0.000 0.943 262 G HN 0.144 nan 8.290 nan 0.000 0.627 263 N N -0.175 118.567 118.700 0.069 0.000 2.483 263 N HA 0.413 5.153 4.740 0.000 0.000 0.269 263 N C 0.011 175.555 175.510 0.058 0.000 1.209 263 N CA -0.214 52.875 53.050 0.064 0.000 0.969 263 N CB 1.086 39.610 38.487 0.062 0.000 1.173 263 N HN 0.240 nan 8.380 nan 0.000 0.475 264 M N 1.420 121.055 119.600 0.057 0.000 2.243 264 M HA 0.189 4.669 4.480 0.000 0.000 0.341 264 M C -2.044 174.276 176.300 0.033 0.000 1.130 264 M CA -1.240 54.091 55.300 0.052 0.000 1.162 264 M CB 0.324 32.955 32.600 0.052 0.000 1.497 264 M HN 0.313 nan 8.290 nan 0.000 0.456 265 P HA 0.076 nan 4.420 nan 0.000 0.269 265 P C -0.979 176.330 177.300 0.014 0.000 1.209 265 P CA -0.562 62.553 63.100 0.025 0.000 0.776 265 P CB 0.186 31.902 31.700 0.027 0.000 0.876 266 V N 1.176 121.100 119.914 0.016 0.000 2.881 266 V HA 0.231 4.352 4.120 0.000 0.000 0.303 266 V C 1.489 177.600 176.094 0.027 0.000 1.070 266 V CA -0.279 62.022 62.300 0.001 0.000 1.074 266 V CB 0.734 32.557 31.823 -0.000 0.000 1.012 266 V HN 0.371 nan 8.190 nan 0.000 0.482 267 R N 1.419 121.920 120.500 0.001 0.000 2.075 267 R HA 0.042 4.382 4.340 0.000 0.000 0.232 267 R C 0.086 176.594 176.300 0.348 0.000 1.126 267 R CA 1.167 57.321 56.100 0.090 0.000 0.963 267 R CB -0.170 30.099 30.300 -0.050 0.000 0.858 267 R HN 0.799 nan 8.270 nan 0.000 0.435 268 W N -0.196 121.096 121.300 -0.013 0.000 2.736 268 W HA 0.508 5.168 4.660 0.000 0.000 0.355 268 W C -0.478 176.031 176.519 -0.016 0.000 1.102 268 W CA -1.340 55.998 57.345 -0.012 0.000 1.164 268 W CB 0.201 29.647 29.460 -0.023 0.000 1.422 268 W HN -0.206 nan 8.180 nan 0.000 0.572 269 L N 1.232 122.589 121.223 0.224 0.000 2.381 269 L HA 0.934 5.274 4.340 0.000 0.000 0.268 269 L C -0.047 176.874 176.870 0.084 0.000 0.997 269 L CA -0.170 54.740 54.840 0.116 0.000 0.818 269 L CB 1.950 44.049 42.059 0.067 0.000 1.310 269 L HN 0.498 nan 8.230 nan 0.000 0.416 270 G N 3.148 111.987 108.800 0.066 0.000 2.673 270 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 270 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 270 G C -3.218 171.703 174.900 0.035 0.000 1.450 270 G CA -0.798 44.330 45.100 0.046 0.000 0.837 270 G HN 0.438 nan 8.290 nan 0.000 0.505 271 P HA 0.263 nan 4.420 nan 0.000 0.275 271 P C -0.581 176.730 177.300 0.018 0.000 1.266 271 P CA -0.372 62.743 63.100 0.024 0.000 0.793 271 P CB 1.205 32.921 31.700 0.027 0.000 1.074 272 K N 0.135 120.539 120.400 0.007 0.000 2.144 272 K HA 0.476 4.796 4.320 0.000 0.000 0.270 272 K C -0.081 176.524 176.600 0.007 0.000 1.005 272 K CA -0.658 55.620 56.287 -0.016 0.000 0.932 272 K CB 0.569 33.054 32.500 -0.025 0.000 1.021 272 K HN 0.522 nan 8.250 nan 0.000 0.462 273 A N 2.253 125.071 122.820 -0.003 0.000 2.483 273 A HA 0.228 4.548 4.320 0.000 0.000 0.238 273 A C 0.053 177.679 177.584 0.070 0.000 1.070 273 A CA 0.168 52.247 52.037 0.070 0.000 0.770 273 A CB 0.006 19.097 19.000 0.150 0.000 1.008 273 A HN 0.866 nan 8.150 nan 0.000 0.497 274 T N -1.203 113.411 114.554 0.100 0.000 2.888 274 T HA 0.495 4.845 4.350 0.000 0.000 0.288 274 T C -0.533 174.263 174.700 0.159 0.000 1.063 274 T CA -0.542 61.625 62.100 0.113 0.000 1.010 274 T CB 0.734 69.656 68.868 0.091 0.000 1.214 274 T HN 0.670 nan 8.240 nan 0.000 0.533 275 Y N 1.907 122.223 120.300 0.027 0.000 2.650 275 Y HA 0.181 4.731 4.550 0.000 0.000 0.342 275 Y C 1.114 177.044 175.900 0.050 0.000 1.110 275 Y CA 0.272 58.362 58.100 -0.016 0.000 1.438 275 Y CB -1.349 37.045 38.460 -0.110 0.000 1.181 275 Y HN 1.005 nan 8.280 nan 0.000 0.526 276 H N 2.139 120.993 119.070 -0.360 0.000 2.903 276 H HA -0.192 4.364 4.556 0.000 0.000 0.285 276 H C 1.432 176.683 175.328 -0.129 0.000 1.231 276 H CA 0.029 55.881 56.048 -0.327 0.000 1.135 276 H CB -1.048 28.420 29.762 -0.489 0.000 1.328 276 H HN 0.944 nan 8.280 nan 0.000 0.388 277 G N 1.030 109.872 108.800 0.069 0.000 2.471 277 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 277 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 277 G C 1.605 176.532 174.900 0.045 0.000 1.125 277 G CA 0.832 45.970 45.100 0.063 0.000 0.775 277 G HN 0.688 nan 8.290 nan 0.000 0.548 278 N N 0.499 119.220 118.700 0.035 0.000 2.457 278 N HA 0.034 4.774 4.740 0.000 0.000 0.180 278 N C 1.816 177.320 175.510 -0.009 0.000 1.050 278 N CA 0.537 53.599 53.050 0.019 0.000 0.906 278 N CB -0.040 38.457 38.487 0.017 0.000 0.968 278 N HN 0.426 nan 8.380 nan 0.000 0.445 279 I N 0.275 120.826 120.570 -0.031 0.000 3.039 279 I HA 0.003 4.173 4.170 0.000 0.000 0.270 279 I C 0.856 176.955 176.117 -0.030 0.000 1.150 279 I CA 0.434 61.699 61.300 -0.059 0.000 1.448 279 I CB 0.114 38.023 38.000 -0.153 0.000 1.197 279 I HN -0.159 nan 8.210 nan 0.000 0.450 280 D N 1.183 121.580 120.400 -0.005 0.000 2.333 280 D HA 0.081 4.721 4.640 0.000 0.000 0.208 280 D C 0.381 176.691 176.300 0.017 0.000 0.984 280 D CA 0.802 54.809 54.000 0.012 0.000 0.873 280 D CB 0.297 41.116 40.800 0.033 0.000 0.935 280 D HN 0.250 nan 8.370 nan 0.000 0.521 281 K N 1.085 121.497 120.400 0.020 0.000 2.328 281 K HA 0.399 4.719 4.320 0.000 0.000 0.246 281 K C -2.512 174.101 176.600 0.021 0.000 0.955 281 K CA -1.740 54.561 56.287 0.023 0.000 0.817 281 K CB 2.426 34.945 32.500 0.032 0.000 1.208 281 K HN -0.127 nan 8.250 nan 0.000 0.432 282 P HA 0.051 nan 4.420 nan 0.000 0.272 282 P C -0.677 176.640 177.300 0.028 0.000 1.240 282 P CA -0.353 62.759 63.100 0.019 0.000 0.791 282 P CB 0.531 32.241 31.700 0.016 0.000 0.978 283 A N 0.999 123.837 122.820 0.030 0.000 2.466 283 A HA 0.374 4.694 4.320 0.000 0.000 0.238 283 A C 0.388 178.002 177.584 0.051 0.000 1.074 283 A CA -0.238 51.826 52.037 0.045 0.000 0.774 283 A CB -0.182 18.845 19.000 0.045 0.000 1.015 283 A HN 0.502 nan 8.150 nan 0.000 0.498 284 V N 0.186 120.143 119.914 0.071 0.000 2.881 284 V HA 0.884 5.004 4.120 0.000 0.000 0.316 284 V C -0.217 175.941 176.094 0.107 0.000 1.070 284 V CA -0.226 62.115 62.300 0.069 0.000 0.976 284 V CB 2.002 33.859 31.823 0.058 0.000 1.038 284 V HN 0.851 nan 8.190 nan 0.000 0.446 285 T N 3.822 118.424 114.554 0.079 0.000 2.847 285 T HA 0.413 4.763 4.350 0.000 0.000 0.291 285 T C -0.230 174.489 174.700 0.033 0.000 0.998 285 T CA -0.224 61.937 62.100 0.101 0.000 0.967 285 T CB 0.605 69.493 68.868 0.033 0.000 0.954 285 T HN 1.058 nan 8.240 nan 0.000 0.441 286 c N 3.774 122.388 118.600 0.024 0.000 2.703 286 c HA 0.596 5.166 4.570 0.000 0.000 0.411 286 c C 1.387 175.306 174.090 -0.286 0.000 1.290 286 c CA -0.585 55.662 56.329 -0.137 0.000 2.054 286 c CB -0.701 41.667 42.510 -0.237 0.000 2.732 286 c HN 1.001 nan 8.230 nan 0.000 0.650 287 T N -0.172 114.236 114.554 -0.244 0.000 2.901 287 T HA 0.579 4.929 4.350 0.000 0.000 0.293 287 T C -3.164 171.409 174.700 -0.212 0.000 1.084 287 T CA -1.796 60.160 62.100 -0.241 0.000 1.008 287 T CB 1.466 70.270 68.868 -0.107 0.000 1.170 287 T HN 0.310 nan 8.240 nan 0.000 0.509 288 P HA 0.229 nan 4.420 nan 0.000 0.269 288 P C -0.553 176.773 177.300 0.043 0.000 1.209 288 P CA -0.391 62.700 63.100 -0.015 0.000 0.776 288 P CB 0.277 31.971 31.700 -0.010 0.000 0.876 289 N N 3.947 122.711 118.700 0.105 0.000 2.399 289 N HA 0.047 4.787 4.740 0.000 0.000 0.259 289 N C -1.284 174.256 175.510 0.049 0.000 1.160 289 N CA -2.005 51.093 53.050 0.079 0.000 0.946 289 N CB -0.016 38.528 38.487 0.094 0.000 1.156 289 N HN 0.241 nan 8.380 nan 0.000 0.489 290 P HA -0.156 nan 4.420 nan 0.000 0.222 290 P C 0.576 177.889 177.300 0.022 0.000 1.147 290 P CA 1.197 64.309 63.100 0.021 0.000 0.790 290 P CB 0.523 32.232 31.700 0.014 0.000 0.780 291 Q N -0.741 119.074 119.800 0.026 0.000 2.331 291 Q HA 0.026 4.366 4.340 0.000 0.000 0.203 291 Q C 1.362 177.376 176.000 0.025 0.000 0.944 291 Q CA 0.162 55.979 55.803 0.024 0.000 0.892 291 Q CB -0.183 28.569 28.738 0.025 0.000 0.983 291 Q HN 0.140 nan 8.270 nan 0.000 0.482 292 R N 2.100 122.618 120.500 0.030 0.000 2.446 292 R HA -0.026 4.314 4.340 0.000 0.000 0.325 292 R C -0.551 175.760 176.300 0.018 0.000 0.997 292 R CA -0.061 56.055 56.100 0.026 0.000 1.010 292 R CB 0.067 30.388 30.300 0.034 0.000 0.946 292 R HN 0.129 nan 8.270 nan 0.000 0.422 293 N N 2.789 121.498 118.700 0.014 0.000 2.492 293 N HA -0.066 4.674 4.740 0.000 0.000 0.260 293 N C 0.032 175.541 175.510 -0.000 0.000 1.215 293 N CA 0.071 53.127 53.050 0.009 0.000 0.923 293 N CB 0.896 39.390 38.487 0.013 0.000 1.092 293 N HN 0.599 nan 8.380 nan 0.000 0.448 294 D N 0.650 121.049 120.400 -0.002 0.000 2.310 294 D HA -0.121 4.519 4.640 0.000 0.000 0.212 294 D C 1.421 177.708 176.300 -0.023 0.000 0.965 294 D CA 0.944 54.937 54.000 -0.011 0.000 0.879 294 D CB 0.124 40.919 40.800 -0.008 0.000 0.921 294 D HN 0.596 nan 8.370 nan 0.000 0.510 295 S N -0.018 115.674 115.700 -0.014 0.000 2.522 295 S HA -0.002 4.468 4.470 0.000 0.000 0.227 295 S C 1.005 175.582 174.600 -0.038 0.000 0.986 295 S CA -0.171 58.019 58.200 -0.017 0.000 0.929 295 S CB -0.078 63.126 63.200 0.006 0.000 0.769 295 S HN -0.084 nan 8.310 nan 0.000 0.529 296 V N 3.980 123.867 119.914 -0.046 0.000 2.461 296 V HA 0.369 4.489 4.120 0.000 0.000 0.275 296 V C -2.253 173.731 176.094 -0.183 0.000 1.047 296 V CA -2.012 60.234 62.300 -0.090 0.000 0.955 296 V CB 0.543 32.346 31.823 -0.033 0.000 0.988 296 V HN 0.222 nan 8.190 nan 0.000 0.471 297 P HA 0.245 nan 4.420 nan 0.000 0.272 297 P C 0.035 177.186 177.300 -0.250 0.000 1.230 297 P CA -0.164 62.719 63.100 -0.361 0.000 0.788 297 P CB 0.345 31.666 31.700 -0.632 0.000 0.949 298 T N -0.992 113.454 114.554 -0.179 0.000 2.902 298 T HA 0.212 4.562 4.350 0.000 0.000 0.280 298 T C 1.025 175.645 174.700 -0.133 0.000 0.992 298 T CA -0.679 61.345 62.100 -0.127 0.000 1.015 298 T CB 0.417 69.232 68.868 -0.089 0.000 1.044 298 T HN 0.140 nan 8.240 nan 0.000 0.520 299 L N 1.542 122.700 121.223 -0.109 0.000 2.042 299 L HA 0.048 4.388 4.340 0.000 0.000 0.210 299 L C 2.734 179.543 176.870 -0.102 0.000 1.076 299 L CA 2.412 57.191 54.840 -0.101 0.000 0.749 299 L CB -1.420 40.581 42.059 -0.097 0.000 0.893 299 L HN 0.949 nan 8.230 nan 0.000 0.432 300 A N -1.363 121.398 122.820 -0.098 0.000 1.902 300 A HA -0.248 4.072 4.320 0.000 0.000 0.217 300 A C 2.167 179.696 177.584 -0.092 0.000 1.181 300 A CA 1.735 53.719 52.037 -0.089 0.000 0.623 300 A CB -0.515 18.440 19.000 -0.075 0.000 0.818 300 A HN 0.650 nan 8.150 nan 0.000 0.443 301 Q N -0.863 118.874 119.800 -0.104 0.000 2.084 301 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 301 Q C 2.237 178.163 176.000 -0.123 0.000 0.978 301 Q CA 1.746 57.481 55.803 -0.112 0.000 0.844 301 Q CB -0.312 28.346 28.738 -0.134 0.000 0.898 301 Q HN 0.718 nan 8.270 nan 0.000 0.426 302 M N -0.179 119.338 119.600 -0.140 0.000 2.132 302 M HA -0.135 4.345 4.480 0.000 0.000 0.263 302 M C 2.197 178.438 176.300 -0.098 0.000 1.065 302 M CA 1.354 56.585 55.300 -0.115 0.000 1.122 302 M CB -0.441 32.099 32.600 -0.099 0.000 1.365 302 M HN 0.167 nan 8.290 nan 0.000 0.411 303 T N 0.055 114.548 114.554 -0.102 0.000 2.746 303 T HA -0.187 4.163 4.350 0.000 0.000 0.267 303 T C 1.360 175.980 174.700 -0.132 0.000 1.039 303 T CA 1.935 63.968 62.100 -0.112 0.000 1.142 303 T CB -0.429 68.379 68.868 -0.102 0.000 0.866 303 T HN 0.419 nan 8.240 nan 0.000 0.444 304 D N 0.711 121.043 120.400 -0.113 0.000 2.097 304 D HA -0.114 4.526 4.640 0.000 0.000 0.195 304 D C 2.161 178.385 176.300 -0.127 0.000 0.989 304 D CA 1.208 55.143 54.000 -0.109 0.000 0.827 304 D CB -0.136 40.617 40.800 -0.079 0.000 0.966 304 D HN 0.108 nan 8.370 nan 0.000 0.456 305 K N 0.347 120.679 120.400 -0.112 0.000 2.063 305 K HA -0.026 4.294 4.320 0.000 0.000 0.208 305 K C 1.886 178.401 176.600 -0.143 0.000 1.048 305 K CA 1.594 57.818 56.287 -0.105 0.000 0.928 305 K CB -0.805 31.649 32.500 -0.076 0.000 0.713 305 K HN 0.154 nan 8.250 nan 0.000 0.442 306 A N 0.785 123.510 122.820 -0.159 0.000 1.883 306 A HA -0.146 4.174 4.320 0.000 0.000 0.217 306 A C 2.295 179.660 177.584 -0.366 0.000 1.186 306 A CA 1.882 53.792 52.037 -0.212 0.000 0.624 306 A CB -0.770 18.123 19.000 -0.178 0.000 0.822 306 A HN 0.357 nan 8.150 nan 0.000 0.444 307 I N -0.436 119.886 120.570 -0.414 0.000 2.163 307 I HA -0.311 3.859 4.170 0.000 0.000 0.243 307 I C 2.555 178.324 176.117 -0.580 0.000 1.085 307 I CA 1.870 62.769 61.300 -0.668 0.000 1.347 307 I CB -0.566 37.084 38.000 -0.584 0.000 1.044 307 I HN 0.476 nan 8.210 nan 0.000 0.408 308 E N 0.763 120.768 120.200 -0.325 0.000 2.038 308 E HA -0.232 4.119 4.350 0.000 0.000 0.195 308 E C 2.317 178.802 176.600 -0.190 0.000 1.000 308 E CA 1.335 57.617 56.400 -0.196 0.000 0.803 308 E CB -0.164 29.467 29.700 -0.115 0.000 0.750 308 E HN 0.464 nan 8.360 nan 0.000 0.448 309 L N 0.240 121.343 121.223 -0.200 0.000 2.027 309 L HA -0.184 4.156 4.340 0.000 0.000 0.206 309 L C 2.360 179.109 176.870 -0.202 0.000 1.074 309 L CA 0.437 55.182 54.840 -0.158 0.000 0.745 309 L CB -0.300 41.683 42.059 -0.127 0.000 0.898 309 L HN 0.159 nan 8.230 nan 0.000 0.433 310 L N 0.051 121.058 121.223 -0.359 0.000 2.093 310 L HA -0.155 4.185 4.340 0.000 0.000 0.208 310 L C 2.807 179.441 176.870 -0.394 0.000 1.085 310 L CA 1.947 56.511 54.840 -0.461 0.000 0.755 310 L CB -1.107 40.438 42.059 -0.856 0.000 0.904 310 L HN 0.356 nan 8.230 nan 0.000 0.435 311 S N -1.738 113.691 115.700 -0.451 0.000 2.595 311 S HA -0.134 4.336 4.470 0.000 0.000 0.235 311 S C 1.733 176.395 174.600 0.103 0.000 0.974 311 S CA 0.484 58.685 58.200 0.002 0.000 0.942 311 S CB -0.438 62.821 63.200 0.097 0.000 0.766 311 S HN 0.416 nan 8.310 nan 0.000 0.536 312 K N 1.321 121.730 120.400 0.014 0.000 2.366 312 K HA 0.104 4.424 4.320 0.000 0.000 0.198 312 K C 0.596 177.231 176.600 0.059 0.000 1.044 312 K CA 0.113 56.420 56.287 0.034 0.000 0.973 312 K CB -0.115 32.384 32.500 -0.002 0.000 0.767 312 K HN 0.345 nan 8.250 nan 0.000 0.475 313 N N 2.011 120.762 118.700 0.084 0.000 2.430 313 N HA -0.032 4.708 4.740 0.000 0.000 0.265 313 N C 0.265 175.845 175.510 0.117 0.000 1.100 313 N CA 0.368 53.475 53.050 0.095 0.000 0.961 313 N CB 1.059 39.613 38.487 0.112 0.000 1.075 313 N HN 0.100 nan 8.380 nan 0.000 0.478 314 E N 2.759 123.009 120.200 0.083 0.000 2.118 314 E HA -0.177 4.173 4.350 0.000 0.000 0.195 314 E C 1.043 177.688 176.600 0.076 0.000 0.992 314 E CA 1.120 57.565 56.400 0.076 0.000 0.804 314 E CB 0.281 30.012 29.700 0.052 0.000 0.741 314 E HN 0.597 nan 8.360 nan 0.000 0.458 315 K N -0.111 120.333 120.400 0.073 0.000 2.148 315 K HA -0.001 4.319 4.320 0.000 0.000 0.204 315 K C 0.997 177.635 176.600 0.064 0.000 1.050 315 K CA 0.901 57.223 56.287 0.059 0.000 0.942 315 K CB 0.315 32.846 32.500 0.052 0.000 0.724 315 K HN 0.192 nan 8.250 nan 0.000 0.446 316 G N 0.542 109.410 108.800 0.114 0.000 2.343 316 G HA2 0.086 4.046 3.960 0.000 0.000 0.465 316 G HA3 0.086 4.046 3.960 0.000 0.000 0.465 316 G C -1.291 173.729 174.900 0.200 0.000 1.282 316 G CA -0.675 44.486 45.100 0.101 0.000 0.996 316 G HN 0.165 nan 8.290 nan 0.000 0.521 317 F N -2.137 117.856 119.950 0.071 0.000 2.685 317 F HA 0.895 5.422 4.527 0.000 0.000 0.315 317 F C -1.182 174.686 175.800 0.113 0.000 1.126 317 F CA -1.982 56.060 58.000 0.070 0.000 0.950 317 F CB 1.810 40.816 39.000 0.010 0.000 1.360 317 F HN 0.902 nan 8.300 nan 0.000 0.469 318 F N 3.233 123.312 119.950 0.216 0.000 2.518 318 F HA 0.804 5.331 4.527 0.000 0.000 0.323 318 F C -2.197 173.734 175.800 0.219 0.000 1.129 318 F CA -1.232 56.835 58.000 0.111 0.000 0.920 318 F CB 1.844 40.875 39.000 0.052 0.000 1.160 318 F HN 0.710 nan 8.300 nan 0.000 0.440 319 L N 5.977 126.774 121.223 -0.710 0.000 2.438 319 L HA 0.505 4.845 4.340 0.000 0.000 0.270 319 L C -1.534 174.921 176.870 -0.690 0.000 0.972 319 L CA -0.251 54.294 54.840 -0.491 0.000 0.831 319 L CB 2.006 44.015 42.059 -0.083 0.000 1.273 319 L HN 0.783 nan 8.230 nan 0.000 0.405 320 Q N 3.664 123.192 119.800 -0.453 0.000 2.316 320 Q HA 0.770 5.110 4.340 0.000 0.000 0.264 320 Q C -1.872 174.070 176.000 -0.096 0.000 0.987 320 Q CA -0.732 54.937 55.803 -0.222 0.000 0.852 320 Q CB 2.015 30.776 28.738 0.039 0.000 1.287 320 Q HN 0.635 nan 8.270 nan 0.000 0.448 321 V N 3.209 123.069 119.914 -0.090 0.000 2.656 321 V HA 0.495 4.616 4.120 0.000 0.000 0.307 321 V C -0.746 175.318 176.094 -0.051 0.000 1.051 321 V CA -0.764 61.495 62.300 -0.067 0.000 0.893 321 V CB 1.826 33.594 31.823 -0.091 0.000 0.999 321 V HN 0.808 nan 8.190 nan 0.000 0.426 322 E N 2.197 122.381 120.200 -0.028 0.000 2.246 322 E HA 0.535 4.885 4.350 0.000 0.000 0.266 322 E C -0.267 176.311 176.600 -0.036 0.000 0.880 322 E CA -0.590 55.798 56.400 -0.020 0.000 0.762 322 E CB 2.090 31.812 29.700 0.036 0.000 1.180 322 E HN 0.894 nan 8.360 nan 0.000 0.416 323 G N 2.868 111.629 108.800 -0.064 0.000 2.857 323 G HA2 0.377 4.338 3.960 0.000 0.000 0.326 323 G HA3 0.377 4.338 3.960 0.000 0.000 0.326 323 G C 0.662 175.532 174.900 -0.051 0.000 0.950 323 G CA 0.264 45.317 45.100 -0.078 0.000 1.400 323 G HN 0.534 nan 8.290 nan 0.000 0.473 324 A N 1.860 124.671 122.820 -0.016 0.000 1.969 324 A HA 0.036 4.356 4.320 0.000 0.000 0.218 324 A C 2.361 179.961 177.584 0.028 0.000 1.169 324 A CA 1.631 53.681 52.037 0.021 0.000 0.635 324 A CB 0.004 19.032 19.000 0.046 0.000 0.810 324 A HN 0.480 nan 8.150 nan 0.000 0.445 325 S N -0.323 115.377 115.700 -0.000 0.000 2.603 325 S HA 0.137 4.607 4.470 0.000 0.000 0.220 325 S C 1.417 176.001 174.600 -0.028 0.000 0.967 325 S CA 0.149 58.352 58.200 0.003 0.000 0.920 325 S CB -0.440 62.757 63.200 -0.005 0.000 0.773 325 S HN 0.542 nan 8.310 nan 0.000 0.529 326 I N 1.627 122.164 120.570 -0.055 0.000 2.179 326 I HA -0.231 3.940 4.170 0.000 0.000 0.242 326 I C 2.376 178.443 176.117 -0.085 0.000 1.088 326 I CA 1.530 62.777 61.300 -0.088 0.000 1.357 326 I CB -0.281 37.656 38.000 -0.104 0.000 1.051 326 I HN 0.261 nan 8.210 nan 0.000 0.409 327 D N 0.996 121.387 120.400 -0.015 0.000 2.084 327 D HA -0.199 4.441 4.640 0.000 0.000 0.194 327 D C 2.156 178.506 176.300 0.082 0.000 0.990 327 D CA 1.548 55.584 54.000 0.059 0.000 0.826 327 D CB 0.072 41.006 40.800 0.223 0.000 0.971 327 D HN 0.133 nan 8.370 nan 0.000 0.453 328 K N -0.476 120.029 120.400 0.176 0.000 2.103 328 K HA -0.143 4.177 4.320 0.000 0.000 0.207 328 K C 2.269 178.934 176.600 0.108 0.000 1.048 328 K CA 1.030 57.451 56.287 0.224 0.000 0.930 328 K CB -0.042 32.547 32.500 0.148 0.000 0.716 328 K HN 0.255 nan 8.250 nan 0.000 0.444 329 Q N 0.337 120.140 119.800 0.004 0.000 2.245 329 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 329 Q C 1.709 177.639 176.000 -0.117 0.000 0.955 329 Q CA 0.745 56.520 55.803 -0.046 0.000 0.870 329 Q CB -0.181 28.526 28.738 -0.051 0.000 0.945 329 Q HN 0.312 nan 8.270 nan 0.000 0.461 330 N N 0.296 118.870 118.700 -0.210 0.000 2.216 330 N HA -0.138 4.602 4.740 0.000 0.000 0.183 330 N C 1.592 176.924 175.510 -0.297 0.000 1.017 330 N CA 0.874 53.715 53.050 -0.348 0.000 0.861 330 N CB 0.075 37.969 38.487 -0.989 0.000 0.986 330 N HN 0.332 nan 8.380 nan 0.000 0.428 331 H N 0.300 119.316 119.070 -0.090 0.000 2.353 331 H HA 0.029 4.585 4.556 0.000 0.000 0.300 331 H C 1.492 176.798 175.328 -0.038 0.000 1.090 331 H CA 1.396 57.497 56.048 0.089 0.000 1.327 331 H CB -0.254 29.602 29.762 0.157 0.000 1.383 331 H HN 0.254 nan 8.280 nan 0.000 0.508 332 A N 0.400 123.242 122.820 0.037 0.000 2.235 332 A HA 0.345 4.665 4.320 0.000 0.000 0.208 332 A C 1.418 178.875 177.584 -0.212 0.000 1.172 332 A CA 0.859 52.864 52.037 -0.054 0.000 0.786 332 A CB -0.372 18.613 19.000 -0.026 0.000 0.804 332 A HN 0.466 nan 8.150 nan 0.000 0.479 333 A N -0.837 121.702 122.820 -0.468 0.000 2.734 333 A HA -0.212 4.108 4.320 0.000 0.000 0.296 333 A C 0.058 177.295 177.584 -0.577 0.000 1.474 333 A CA 1.044 52.462 52.037 -1.031 0.000 0.735 333 A CB -2.497 16.072 19.000 -0.718 0.000 1.062 333 A HN 0.755 nan 8.150 nan 0.000 0.463 334 N N -0.448 118.050 118.700 -0.336 0.000 2.682 334 N HA 0.543 5.283 4.740 0.000 0.000 0.252 334 N C -1.665 173.844 175.510 -0.001 0.000 1.081 334 N CA -1.863 51.123 53.050 -0.107 0.000 0.844 334 N CB 1.247 39.694 38.487 -0.066 0.000 1.167 334 N HN 0.058 nan 8.380 nan 0.000 0.523 335 P HA -0.191 nan 4.420 nan 0.000 0.216 335 P C 0.820 178.133 177.300 0.022 0.000 1.157 335 P CA 1.069 64.238 63.100 0.114 0.000 0.880 335 P CB 0.265 32.040 31.700 0.125 0.000 0.791 336 c N -1.275 117.346 118.600 0.035 0.000 2.446 336 c HA -0.017 4.553 4.570 0.000 0.000 0.277 336 c C 2.946 177.106 174.090 0.116 0.000 1.275 336 c CA 1.479 57.876 56.329 0.113 0.000 1.727 336 c CB -1.989 40.604 42.510 0.138 0.000 2.010 336 c HN 0.315 nan 8.230 nan 0.000 0.486 337 G N -0.725 108.104 108.800 0.049 0.000 2.421 337 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 337 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 337 G C 1.566 176.413 174.900 -0.089 0.000 1.171 337 G CA 0.921 46.019 45.100 -0.002 0.000 0.775 337 G HN 0.656 nan 8.290 nan 0.000 0.543 338 Q N -0.130 119.627 119.800 -0.071 0.000 2.020 338 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 338 Q C 2.621 178.520 176.000 -0.168 0.000 0.982 338 Q CA 1.359 57.104 55.803 -0.096 0.000 0.838 338 Q CB -0.220 28.502 28.738 -0.027 0.000 0.899 338 Q HN 0.553 nan 8.270 nan 0.000 0.423 339 I N 0.250 120.712 120.570 -0.181 0.000 2.286 339 I HA -0.184 3.986 4.170 0.000 0.000 0.248 339 I C 2.347 178.080 176.117 -0.640 0.000 1.115 339 I CA 0.999 62.139 61.300 -0.267 0.000 1.392 339 I CB -0.592 37.306 38.000 -0.169 0.000 1.065 339 I HN 0.364 nan 8.210 nan 0.000 0.418 340 G N 0.551 108.774 108.800 -0.962 0.000 2.440 340 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 340 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 340 G C 1.530 175.944 174.900 -0.809 0.000 1.154 340 G CA 0.584 44.703 45.100 -1.635 0.000 0.767 340 G HN 0.291 nan 8.290 nan 0.000 0.552 341 E N 0.445 120.364 120.200 -0.468 0.000 2.208 341 E HA -0.048 4.302 4.350 0.000 0.000 0.193 341 E C 2.696 179.123 176.600 -0.289 0.000 0.988 341 E CA 1.065 57.284 56.400 -0.302 0.000 0.828 341 E CB -0.580 29.003 29.700 -0.194 0.000 0.763 341 E HN 0.368 nan 8.360 nan 0.000 0.478 342 T N 0.975 115.344 114.554 -0.308 0.000 2.812 342 T HA -0.057 4.293 4.350 0.000 0.000 0.264 342 T C 2.184 176.652 174.700 -0.387 0.000 1.042 342 T CA 0.872 62.788 62.100 -0.307 0.000 1.140 342 T CB -0.194 68.534 68.868 -0.233 0.000 0.870 342 T HN -0.035 nan 8.240 nan 0.000 0.445 343 V N 2.004 121.710 119.914 -0.347 0.000 2.343 343 V HA -0.202 3.918 4.120 0.000 0.000 0.247 343 V C 2.431 178.387 176.094 -0.230 0.000 1.051 343 V CA 2.050 64.208 62.300 -0.237 0.000 1.036 343 V CB -0.640 31.061 31.823 -0.204 0.000 0.654 343 V HN 0.489 nan 8.190 nan 0.000 0.451 344 D N -0.163 120.078 120.400 -0.264 0.000 2.104 344 D HA -0.210 4.430 4.640 0.000 0.000 0.194 344 D C 1.962 178.150 176.300 -0.187 0.000 0.994 344 D CA 1.572 55.454 54.000 -0.197 0.000 0.830 344 D CB -0.186 40.493 40.800 -0.202 0.000 0.959 344 D HN 0.298 nan 8.370 nan 0.000 0.452 345 L N 0.499 121.588 121.223 -0.224 0.000 2.083 345 L HA -0.086 4.254 4.340 0.000 0.000 0.209 345 L C 1.703 178.431 176.870 -0.237 0.000 1.083 345 L CA 2.077 56.788 54.840 -0.215 0.000 0.752 345 L CB -0.927 40.996 42.059 -0.226 0.000 0.899 345 L HN 0.070 nan 8.230 nan 0.000 0.433 346 D N -0.687 119.523 120.400 -0.318 0.000 2.123 346 D HA -0.244 4.396 4.640 0.000 0.000 0.196 346 D C 1.935 178.129 176.300 -0.176 0.000 0.992 346 D CA 1.671 55.481 54.000 -0.316 0.000 0.833 346 D CB -0.008 40.522 40.800 -0.451 0.000 0.954 346 D HN 0.581 nan 8.370 nan 0.000 0.455 347 E N -0.102 120.017 120.200 -0.136 0.000 2.077 347 E HA -0.156 4.194 4.350 0.000 0.000 0.193 347 E C 2.200 178.744 176.600 -0.093 0.000 0.989 347 E CA 0.917 57.263 56.400 -0.090 0.000 0.800 347 E CB -0.195 29.463 29.700 -0.070 0.000 0.746 347 E HN 0.399 nan 8.360 nan 0.000 0.452 348 A N 1.085 123.839 122.820 -0.110 0.000 1.902 348 A HA -0.155 4.165 4.320 0.000 0.000 0.217 348 A C 2.535 180.062 177.584 -0.095 0.000 1.181 348 A CA 1.258 53.234 52.037 -0.101 0.000 0.623 348 A CB -0.726 18.207 19.000 -0.111 0.000 0.818 348 A HN 0.116 nan 8.150 nan 0.000 0.443 349 V N -0.079 119.767 119.914 -0.113 0.000 2.287 349 V HA -0.353 3.767 4.120 0.000 0.000 0.248 349 V C 2.651 178.697 176.094 -0.080 0.000 1.053 349 V CA 2.322 64.561 62.300 -0.102 0.000 1.027 349 V CB -1.028 30.717 31.823 -0.130 0.000 0.646 349 V HN 0.635 nan 8.190 nan 0.000 0.447 350 Q N -0.498 119.252 119.800 -0.083 0.000 2.077 350 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 350 Q C 2.587 178.562 176.000 -0.042 0.000 0.989 350 Q CA 1.602 57.365 55.803 -0.066 0.000 0.853 350 Q CB -0.239 28.462 28.738 -0.062 0.000 0.907 350 Q HN 0.489 nan 8.270 nan 0.000 0.418 351 R N 0.020 120.497 120.500 -0.038 0.000 2.105 351 R HA -0.128 4.212 4.340 0.000 0.000 0.239 351 R C 2.073 178.385 176.300 0.020 0.000 1.135 351 R CA 1.378 57.469 56.100 -0.016 0.000 0.967 351 R CB -0.948 29.329 30.300 -0.039 0.000 0.861 351 R HN 0.307 nan 8.270 nan 0.000 0.442 352 A N 0.981 123.803 122.820 0.003 0.000 1.873 352 A HA -0.107 4.213 4.320 0.000 0.000 0.215 352 A C 2.189 179.826 177.584 0.089 0.000 1.186 352 A CA 0.917 52.983 52.037 0.048 0.000 0.616 352 A CB -0.442 18.560 19.000 0.004 0.000 0.823 352 A HN 0.115 nan 8.150 nan 0.000 0.442 353 L N 0.207 121.430 121.223 -0.001 0.000 2.083 353 L HA -0.151 4.189 4.340 0.000 0.000 0.209 353 L C 2.319 179.146 176.870 -0.072 0.000 1.083 353 L CA 2.037 56.824 54.840 -0.088 0.000 0.752 353 L CB -1.074 40.894 42.059 -0.152 0.000 0.899 353 L HN 0.518 nan 8.230 nan 0.000 0.433 354 E N -1.615 118.581 120.200 -0.007 0.000 2.051 354 E HA -0.284 4.066 4.350 0.000 0.000 0.192 354 E C 2.087 178.727 176.600 0.066 0.000 0.991 354 E CA 1.522 57.930 56.400 0.013 0.000 0.799 354 E CB -0.318 29.400 29.700 0.030 0.000 0.748 354 E HN 0.417 nan 8.360 nan 0.000 0.449 355 F N 1.452 121.401 119.950 -0.001 0.000 2.102 355 F HA -0.169 4.358 4.527 0.000 0.000 0.298 355 F C 2.186 178.022 175.800 0.059 0.000 1.105 355 F CA 1.439 59.462 58.000 0.038 0.000 1.239 355 F CB -0.366 38.674 39.000 0.068 0.000 0.991 355 F HN -0.040 nan 8.300 nan 0.000 0.474 356 A N 0.714 123.629 122.820 0.159 0.000 1.883 356 A HA -0.248 4.072 4.320 0.000 0.000 0.217 356 A C 2.273 179.893 177.584 0.058 0.000 1.186 356 A CA 2.144 54.251 52.037 0.116 0.000 0.624 356 A CB -0.819 18.332 19.000 0.252 0.000 0.822 356 A HN 0.489 nan 8.150 nan 0.000 0.444 357 K N -0.647 119.749 120.400 -0.005 0.000 2.063 357 K HA -0.175 4.145 4.320 0.000 0.000 0.208 357 K C 2.236 178.823 176.600 -0.023 0.000 1.048 357 K CA 1.768 58.061 56.287 0.010 0.000 0.928 357 K CB -0.157 32.294 32.500 -0.082 0.000 0.713 357 K HN 0.452 nan 8.250 nan 0.000 0.442 358 K N 0.971 121.313 120.400 -0.096 0.000 2.031 358 K HA -0.132 4.188 4.320 0.000 0.000 0.205 358 K C 2.240 178.730 176.600 -0.185 0.000 1.049 358 K CA 1.086 57.299 56.287 -0.123 0.000 0.939 358 K CB 0.141 32.566 32.500 -0.124 0.000 0.717 358 K HN 0.034 nan 8.250 nan 0.000 0.438 359 E N -0.222 119.762 120.200 -0.360 0.000 2.072 359 E HA -0.129 4.221 4.350 0.000 0.000 0.190 359 E C 0.998 177.495 176.600 -0.172 0.000 0.982 359 E CA 1.364 57.543 56.400 -0.368 0.000 0.803 359 E CB 0.117 29.368 29.700 -0.749 0.000 0.755 359 E HN 0.501 nan 8.360 nan 0.000 0.453 360 G N 1.107 109.842 108.800 -0.109 0.000 2.162 360 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 360 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 360 G C 0.500 175.377 174.900 -0.038 0.000 0.976 360 G CA 0.561 45.640 45.100 -0.034 0.000 0.655 360 G HN 0.319 nan 8.290 nan 0.000 0.533 361 N N 0.014 118.686 118.700 -0.046 0.000 2.475 361 N HA 0.170 4.910 4.740 0.000 0.000 0.272 361 N C -0.536 174.955 175.510 -0.032 0.000 1.482 361 N CA 0.225 53.253 53.050 -0.037 0.000 0.863 361 N CB 1.097 39.565 38.487 -0.032 0.000 1.400 361 N HN 0.244 nan 8.380 nan 0.000 0.489 362 T N 1.194 115.747 114.554 -0.002 0.000 2.807 362 T HA 0.399 4.749 4.350 0.000 0.000 0.279 362 T C -0.477 174.253 174.700 0.050 0.000 0.993 362 T CA -0.406 61.712 62.100 0.031 0.000 0.970 362 T CB 2.031 70.991 68.868 0.153 0.000 0.950 362 T HN 0.016 nan 8.240 nan 0.000 0.441 363 L N 5.347 126.578 121.223 0.013 0.000 2.264 363 L HA 0.696 5.036 4.340 0.000 0.000 0.289 363 L C -1.009 175.892 176.870 0.052 0.000 1.044 363 L CA -0.280 54.574 54.840 0.023 0.000 0.807 363 L CB 0.746 42.803 42.059 -0.003 0.000 1.192 363 L HN 0.409 nan 8.230 nan 0.000 0.425 364 V N 6.770 126.749 119.914 0.107 0.000 2.459 364 V HA 0.551 4.671 4.120 0.000 0.000 0.295 364 V C -0.025 176.096 176.094 0.045 0.000 1.029 364 V CA -0.418 61.933 62.300 0.084 0.000 0.874 364 V CB 1.603 33.508 31.823 0.137 0.000 0.985 364 V HN 0.655 nan 8.190 nan 0.000 0.438 365 I N 4.307 124.866 120.570 -0.018 0.000 2.582 365 I HA 0.614 4.784 4.170 0.000 0.000 0.292 365 I C -0.993 175.059 176.117 -0.108 0.000 1.066 365 I CA -0.841 60.425 61.300 -0.058 0.000 1.053 365 I CB 2.440 40.395 38.000 -0.075 0.000 1.241 365 I HN 0.272 nan 8.210 nan 0.000 0.421 366 V N 4.435 124.275 119.914 -0.124 0.000 2.531 366 V HA 0.723 4.843 4.120 0.000 0.000 0.301 366 V C -0.227 175.747 176.094 -0.200 0.000 1.034 366 V CA -0.225 61.981 62.300 -0.157 0.000 0.865 366 V CB 1.887 33.633 31.823 -0.128 0.000 0.995 366 V HN 0.900 nan 8.190 nan 0.000 0.424 367 T N 2.671 117.077 114.554 -0.245 0.000 2.637 367 T HA 0.855 5.205 4.350 0.000 0.000 0.303 367 T C -1.506 173.045 174.700 -0.248 0.000 1.288 367 T CA 0.367 62.297 62.100 -0.283 0.000 1.040 367 T CB 1.871 70.486 68.868 -0.422 0.000 1.644 367 T HN 1.140 nan 8.240 nan 0.000 0.480 368 A N 0.419 123.117 122.820 -0.204 0.000 2.527 368 A HA 0.672 4.992 4.320 0.000 0.000 0.293 368 A C 0.293 177.826 177.584 -0.086 0.000 1.117 368 A CA -0.011 51.918 52.037 -0.180 0.000 0.723 368 A CB 1.322 20.210 19.000 -0.187 0.000 1.313 368 A HN 0.858 nan 8.150 nan 0.000 0.411 369 D N -0.398 119.929 120.400 -0.122 0.000 2.249 369 D HA 0.126 4.766 4.640 0.000 0.000 0.205 369 D C 0.473 176.667 176.300 -0.177 0.000 0.962 369 D CA 1.902 55.962 54.000 0.101 0.000 0.860 369 D CB -0.289 40.706 40.800 0.324 0.000 0.955 369 D HN 0.822 nan 8.370 nan 0.000 0.505 370 H N -2.789 116.097 119.070 -0.307 0.000 2.917 370 H HA 0.713 5.269 4.556 0.000 0.000 0.299 370 H C -1.235 173.904 175.328 -0.314 0.000 1.418 370 H CA -0.895 54.764 56.048 -0.649 0.000 1.138 370 H CB 0.654 30.166 29.762 -0.416 0.000 1.830 370 H HN 0.062 nan 8.280 nan 0.000 0.514 371 A N 0.279 123.106 122.820 0.011 0.000 2.240 371 A HA 0.551 4.871 4.320 0.000 0.000 0.292 371 A C -0.416 177.279 177.584 0.186 0.000 1.121 371 A CA -0.081 52.027 52.037 0.118 0.000 0.851 371 A CB 0.421 19.542 19.000 0.202 0.000 1.167 371 A HN 0.792 nan 8.150 nan 0.000 0.503 372 H N -2.466 116.669 119.070 0.108 0.000 3.476 372 H HA 0.639 5.195 4.556 0.000 0.000 0.317 372 H C 1.049 176.444 175.328 0.111 0.000 1.674 372 H CA 0.251 56.367 56.048 0.115 0.000 1.247 372 H CB 1.513 31.301 29.762 0.043 0.000 1.740 372 H HN 0.590 nan 8.280 nan 0.000 0.667 373 A N 0.177 123.300 122.820 0.505 0.000 1.943 373 A HA 0.033 4.353 4.320 0.000 0.000 0.213 373 A C 0.791 178.420 177.584 0.076 0.000 1.181 373 A CA 0.868 53.086 52.037 0.301 0.000 0.653 373 A CB -0.705 18.546 19.000 0.418 0.000 0.833 373 A HN 0.549 nan 8.150 nan 0.000 0.451 374 S N 0.607 116.270 115.700 -0.060 0.000 2.575 374 S HA 0.213 4.683 4.470 0.000 0.000 0.295 374 S C -0.250 174.218 174.600 -0.221 0.000 1.267 374 S CA -0.002 57.944 58.200 -0.423 0.000 1.074 374 S CB 0.120 63.078 63.200 -0.403 0.000 0.829 374 S HN 0.514 nan 8.310 nan 0.000 0.497 375 Q N 2.113 121.757 119.800 -0.260 0.000 2.394 375 Q HA 0.549 4.889 4.340 0.000 0.000 0.273 375 Q C -0.853 175.080 176.000 -0.113 0.000 1.089 375 Q CA -0.722 55.009 55.803 -0.120 0.000 0.812 375 Q CB 2.220 30.919 28.738 -0.064 0.000 1.353 375 Q HN 0.756 nan 8.270 nan 0.000 0.438 376 I N 2.667 123.206 120.570 -0.052 0.000 2.315 376 I HA 0.341 4.512 4.170 0.000 0.000 0.291 376 I C -0.026 176.083 176.117 -0.013 0.000 1.006 376 I CA -0.714 60.570 61.300 -0.027 0.000 1.265 376 I CB 0.970 38.969 38.000 -0.002 0.000 1.387 376 I HN 0.328 nan 8.210 nan 0.000 0.475 377 V N 3.066 122.976 119.914 -0.008 0.000 3.126 377 V HA 0.846 4.966 4.120 0.000 0.000 0.314 377 V C 0.290 176.387 176.094 0.006 0.000 1.138 377 V CA -1.082 61.218 62.300 0.001 0.000 1.034 377 V CB 1.523 33.347 31.823 0.002 0.000 1.075 377 V HN 0.740 nan 8.190 nan 0.000 0.442 378 A N 1.269 124.092 122.820 0.005 0.000 2.520 378 A HA 0.471 4.791 4.320 0.000 0.000 0.235 378 A C -1.346 176.239 177.584 0.002 0.000 1.065 378 A CA -0.334 51.705 52.037 0.003 0.000 0.764 378 A CB -0.550 18.450 19.000 0.000 0.000 1.002 378 A HN 0.855 nan 8.150 nan 0.000 0.502 379 P HA -0.138 nan 4.420 nan 0.000 0.219 379 P C 0.599 177.892 177.300 -0.012 0.000 1.146 379 P CA 1.602 64.702 63.100 0.000 0.000 0.808 379 P CB 0.096 31.797 31.700 0.002 0.000 0.779 380 D N -2.601 117.789 120.400 -0.017 0.000 2.328 380 D HA -0.007 4.633 4.640 0.000 0.000 0.221 380 D C -0.258 176.017 176.300 -0.041 0.000 1.072 380 D CA 0.174 54.155 54.000 -0.031 0.000 0.850 380 D CB -0.660 40.124 40.800 -0.027 0.000 0.922 380 D HN 0.032 nan 8.370 nan 0.000 0.516 381 T N 1.468 116.005 114.554 -0.028 0.000 2.867 381 T HA 0.005 4.355 4.350 0.000 0.000 0.297 381 T C 0.355 175.024 174.700 -0.050 0.000 0.989 381 T CA 0.114 62.200 62.100 -0.024 0.000 1.159 381 T CB 1.398 70.266 68.868 -0.000 0.000 0.928 381 T HN 0.008 nan 8.240 nan 0.000 0.538 382 K N 2.723 123.091 120.400 -0.054 0.000 2.356 382 K HA 0.490 4.810 4.320 0.000 0.000 0.243 382 K C -0.138 176.490 176.600 0.048 0.000 1.072 382 K CA -0.354 55.874 56.287 -0.097 0.000 1.014 382 K CB 0.536 32.961 32.500 -0.125 0.000 1.523 382 K HN 0.738 nan 8.250 nan 0.000 0.455 383 A N 3.069 125.953 122.820 0.106 0.000 2.293 383 A HA 0.418 4.738 4.320 0.000 0.000 0.302 383 A C -1.568 176.177 177.584 0.268 0.000 1.119 383 A CA -1.149 50.984 52.037 0.160 0.000 0.823 383 A CB 0.330 19.409 19.000 0.132 0.000 1.097 383 A HN 0.457 nan 8.150 nan 0.000 0.491 384 P HA 0.080 nan 4.420 nan 0.000 0.240 384 P C 0.845 178.304 177.300 0.264 0.000 1.190 384 P CA 1.185 64.451 63.100 0.276 0.000 0.781 384 P CB 0.377 32.171 31.700 0.157 0.000 0.931 385 G N 0.355 109.300 108.800 0.242 0.000 3.019 385 G HA2 0.535 4.495 3.960 0.000 0.000 0.152 385 G HA3 0.535 4.495 3.960 0.000 0.000 0.152 385 G C -0.761 174.302 174.900 0.270 0.000 1.320 385 G CA -0.608 44.623 45.100 0.218 0.000 1.013 385 G HN 0.033 nan 8.290 nan 0.000 0.593 386 L N 1.608 122.976 121.223 0.241 0.000 2.272 386 L HA 0.487 4.827 4.340 0.000 0.000 0.289 386 L C 0.223 177.254 176.870 0.268 0.000 1.032 386 L CA -0.610 54.373 54.840 0.238 0.000 0.810 386 L CB 1.369 43.540 42.059 0.187 0.000 1.205 386 L HN 0.631 nan 8.230 nan 0.000 0.422 387 T N 0.402 115.077 114.554 0.201 0.000 2.916 387 T HA 0.682 5.032 4.350 0.000 0.000 0.292 387 T C -0.788 173.997 174.700 0.141 0.000 1.064 387 T CA -0.851 61.349 62.100 0.166 0.000 1.011 387 T CB 2.631 71.565 68.868 0.110 0.000 1.152 387 T HN 0.610 nan 8.240 nan 0.000 0.510 388 Q N -0.056 119.819 119.800 0.124 0.000 2.352 388 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 388 Q C -2.034 174.017 176.000 0.085 0.000 1.006 388 Q CA -0.939 54.926 55.803 0.103 0.000 0.880 388 Q CB 1.966 30.777 28.738 0.122 0.000 1.392 388 Q HN 1.168 nan 8.270 nan 0.000 0.401 389 A N 3.405 126.267 122.820 0.071 0.000 2.305 389 A HA 0.781 5.101 4.320 0.000 0.000 0.322 389 A C -1.350 176.288 177.584 0.090 0.000 1.187 389 A CA -0.401 51.677 52.037 0.069 0.000 0.825 389 A CB 0.590 19.619 19.000 0.048 0.000 1.164 389 A HN 0.575 nan 8.150 nan 0.000 0.498 390 L N 1.546 122.841 121.223 0.119 0.000 2.341 390 L HA 0.400 4.740 4.340 0.000 0.000 0.267 390 L C -0.072 176.904 176.870 0.176 0.000 1.009 390 L CA -0.312 54.641 54.840 0.189 0.000 0.819 390 L CB 2.159 44.387 42.059 0.281 0.000 1.323 390 L HN 0.764 nan 8.230 nan 0.000 0.425 391 N N 0.040 118.848 118.700 0.180 0.000 2.426 391 N HA 0.425 5.165 4.740 0.000 0.000 0.257 391 N C -0.462 175.003 175.510 -0.075 0.000 1.002 391 N CA -0.396 52.684 53.050 0.050 0.000 0.942 391 N CB 1.058 39.554 38.487 0.016 0.000 1.112 391 N HN 0.736 nan 8.380 nan 0.000 0.499 392 T N -0.926 113.556 114.554 -0.120 0.000 2.824 392 T HA 0.172 4.522 4.350 0.000 0.000 0.277 392 T C 1.253 175.766 174.700 -0.311 0.000 0.975 392 T CA -0.588 61.331 62.100 -0.302 0.000 0.966 392 T CB 1.247 70.050 68.868 -0.107 0.000 1.054 392 T HN 0.327 nan 8.240 nan 0.000 0.533 393 K N 0.054 120.253 120.400 -0.334 0.000 2.281 393 K HA -0.127 4.193 4.320 0.000 0.000 0.203 393 K C 1.400 177.921 176.600 -0.131 0.000 1.046 393 K CA 1.560 57.715 56.287 -0.219 0.000 0.938 393 K CB -0.448 31.947 32.500 -0.175 0.000 0.737 393 K HN 0.578 nan 8.250 nan 0.000 0.458 394 D N -0.564 119.771 120.400 -0.108 0.000 2.347 394 D HA 0.016 4.656 4.640 0.000 0.000 0.215 394 D C 0.873 177.136 176.300 -0.061 0.000 0.976 394 D CA 1.190 55.148 54.000 -0.069 0.000 0.884 394 D CB 0.224 40.993 40.800 -0.051 0.000 0.915 394 D HN 0.468 nan 8.370 nan 0.000 0.526 395 G N 0.542 109.297 108.800 -0.074 0.000 2.137 395 G HA2 -0.126 3.834 3.960 0.000 0.000 0.237 395 G HA3 -0.126 3.834 3.960 0.000 0.000 0.237 395 G C 0.270 175.146 174.900 -0.039 0.000 1.002 395 G CA 0.297 45.363 45.100 -0.057 0.000 0.702 395 G HN 0.633 nan 8.290 nan 0.000 0.515 396 A N -1.035 121.763 122.820 -0.037 0.000 2.354 396 A HA 0.888 5.208 4.320 0.000 0.000 0.321 396 A C 0.010 177.591 177.584 -0.004 0.000 1.125 396 A CA -0.362 51.664 52.037 -0.018 0.000 0.799 396 A CB 2.061 21.052 19.000 -0.015 0.000 1.293 396 A HN 1.120 nan 8.150 nan 0.000 0.452 397 V N 2.216 122.135 119.914 0.008 0.000 2.461 397 V HA 0.415 4.535 4.120 0.000 0.000 0.275 397 V C 0.142 176.258 176.094 0.037 0.000 1.047 397 V CA 0.065 62.381 62.300 0.027 0.000 0.955 397 V CB 1.051 32.887 31.823 0.022 0.000 0.988 397 V HN 0.888 nan 8.190 nan 0.000 0.471 398 M N 6.093 125.732 119.600 0.064 0.000 2.321 398 M HA 0.618 5.098 4.480 0.000 0.000 0.315 398 M C -1.509 174.831 176.300 0.068 0.000 1.052 398 M CA -0.450 54.890 55.300 0.066 0.000 0.936 398 M CB 1.815 34.472 32.600 0.095 0.000 1.639 398 M HN 0.407 nan 8.290 nan 0.000 0.433 399 V N 6.035 125.976 119.914 0.044 0.000 2.472 399 V HA 0.507 4.628 4.120 0.000 0.000 0.290 399 V C -0.176 175.931 176.094 0.021 0.000 1.037 399 V CA -0.463 61.861 62.300 0.039 0.000 0.908 399 V CB 1.817 33.656 31.823 0.027 0.000 0.985 399 V HN 0.948 nan 8.190 nan 0.000 0.454 400 M N 3.188 122.801 119.600 0.021 0.000 2.528 400 M HA 0.556 5.036 4.480 0.000 0.000 0.321 400 M C -0.392 175.864 176.300 -0.074 0.000 1.153 400 M CA -0.157 55.110 55.300 -0.054 0.000 0.951 400 M CB 2.226 34.793 32.600 -0.055 0.000 1.705 400 M HN 0.676 nan 8.290 nan 0.000 0.451 401 S N 1.690 117.263 115.700 -0.212 0.000 2.536 401 S HA 0.693 5.163 4.470 0.000 0.000 0.287 401 S C -1.970 172.437 174.600 -0.322 0.000 1.101 401 S CA -0.500 57.628 58.200 -0.121 0.000 0.950 401 S CB 0.940 64.126 63.200 -0.022 0.000 1.056 401 S HN 0.548 nan 8.310 nan 0.000 0.481 402 Y N 1.891 122.235 120.300 0.072 0.000 2.426 402 Y HA 0.539 5.089 4.550 0.000 0.000 0.325 402 Y C 0.866 176.819 175.900 0.088 0.000 0.989 402 Y CA -0.715 57.432 58.100 0.078 0.000 1.284 402 Y CB 1.954 40.457 38.460 0.070 0.000 1.104 402 Y HN 0.843 nan 8.280 nan 0.000 0.481 403 G N 1.708 110.620 108.800 0.187 0.000 4.803 403 G HA2 0.026 3.986 3.960 0.000 0.000 0.266 403 G HA3 0.026 3.986 3.960 0.000 0.000 0.266 403 G C 0.100 175.076 174.900 0.126 0.000 1.111 403 G CA -0.473 44.718 45.100 0.151 0.000 0.874 403 G HN 0.570 nan 8.290 nan 0.000 0.555 404 N N -0.898 117.888 118.700 0.144 0.000 2.171 404 N HA 0.181 4.921 4.740 0.000 0.000 0.212 404 N C 0.004 175.579 175.510 0.109 0.000 1.184 404 N CA -0.248 52.874 53.050 0.120 0.000 0.888 404 N CB 1.030 39.595 38.487 0.129 0.000 1.038 404 N HN 0.073 nan 8.380 nan 0.000 0.517 405 S N -0.631 115.136 115.700 0.112 0.000 2.533 405 S HA 0.323 4.793 4.470 0.000 0.000 0.271 405 S C -0.481 174.158 174.600 0.065 0.000 1.143 405 S CA -0.558 57.693 58.200 0.085 0.000 0.891 405 S CB 1.325 64.584 63.200 0.097 0.000 1.105 405 S HN 0.157 nan 8.310 nan 0.000 0.468 406 E N 1.381 121.604 120.200 0.038 0.000 2.452 406 E HA 0.110 4.460 4.350 0.000 0.000 0.197 406 E C 0.244 176.851 176.600 0.011 0.000 1.022 406 E CA -0.040 56.370 56.400 0.016 0.000 0.890 406 E CB 0.298 29.998 29.700 -0.000 0.000 0.918 406 E HN 0.582 nan 8.360 nan 0.000 0.496 407 E N 0.966 121.178 120.200 0.019 0.000 2.605 407 E HA -0.003 4.347 4.350 0.000 0.000 0.255 407 E C -0.150 176.459 176.600 0.016 0.000 1.369 407 E CA 0.316 56.723 56.400 0.011 0.000 1.017 407 E CB 0.290 29.997 29.700 0.011 0.000 1.086 407 E HN 0.046 nan 8.360 nan 0.000 0.605 408 D N -0.472 119.932 120.400 0.007 0.000 2.325 408 D HA 0.066 4.706 4.640 0.000 0.000 0.234 408 D C -0.359 175.953 176.300 0.020 0.000 1.122 408 D CA 0.341 54.345 54.000 0.007 0.000 0.850 408 D CB 0.324 41.122 40.800 -0.004 0.000 0.921 408 D HN -0.016 nan 8.370 nan 0.000 0.513 409 S N 0.481 116.208 115.700 0.044 0.000 2.736 409 S HA 0.162 4.632 4.470 0.000 0.000 0.285 409 S C -0.908 173.799 174.600 0.178 0.000 1.163 409 S CA -0.941 57.318 58.200 0.098 0.000 1.025 409 S CB 0.691 63.907 63.200 0.027 0.000 1.030 409 S HN -0.125 nan 8.310 nan 0.000 0.486 410 Q N 2.630 122.577 119.800 0.245 0.000 2.373 410 Q HA 0.343 4.683 4.340 0.000 0.000 0.255 410 Q C 0.024 176.277 176.000 0.422 0.000 0.980 410 Q CA 0.243 56.218 55.803 0.286 0.000 0.882 410 Q CB 0.708 29.615 28.738 0.282 0.000 1.249 410 Q HN 0.693 nan 8.270 nan 0.000 0.438 411 E N 0.375 120.757 120.200 0.304 0.000 2.232 411 E HA 0.250 4.600 4.350 0.000 0.000 0.265 411 E C -0.544 176.139 176.600 0.137 0.000 1.001 411 E CA -0.559 55.971 56.400 0.216 0.000 0.870 411 E CB 0.954 30.716 29.700 0.104 0.000 1.175 411 E HN 0.468 nan 8.360 nan 0.000 0.407 412 H N -0.097 118.849 119.070 -0.207 0.000 2.745 412 H HA 0.145 4.701 4.556 0.000 0.000 0.373 412 H C 0.141 175.429 175.328 -0.067 0.000 1.226 412 H CA -0.199 55.635 56.048 -0.357 0.000 1.435 412 H CB 0.804 30.288 29.762 -0.465 0.000 1.461 412 H HN 0.445 nan 8.280 nan 0.000 0.616 413 T N -1.773 112.876 114.554 0.159 0.000 2.916 413 T HA 0.391 4.741 4.350 0.000 0.000 0.292 413 T C 0.983 175.834 174.700 0.252 0.000 1.064 413 T CA -0.627 61.580 62.100 0.178 0.000 1.011 413 T CB 1.698 70.662 68.868 0.160 0.000 1.152 413 T HN 0.629 nan 8.240 nan 0.000 0.510 414 G N 0.132 109.073 108.800 0.235 0.000 3.189 414 G HA2 0.276 4.236 3.960 0.000 0.000 0.225 414 G HA3 0.276 4.236 3.960 0.000 0.000 0.225 414 G C 0.516 175.540 174.900 0.207 0.000 1.159 414 G CA -0.103 45.163 45.100 0.277 0.000 0.763 414 G HN 0.883 nan 8.290 nan 0.000 0.549 415 S N 0.723 116.552 115.700 0.214 0.000 2.560 415 S HA 0.169 4.639 4.470 0.000 0.000 0.284 415 S C 0.938 175.677 174.600 0.231 0.000 1.327 415 S CA -0.473 57.827 58.200 0.167 0.000 1.055 415 S CB 0.375 63.665 63.200 0.150 0.000 0.868 415 S HN 0.610 nan 8.310 nan 0.000 0.506 416 Q N 4.316 124.202 119.800 0.142 0.000 2.432 416 Q HA 0.440 4.780 4.340 0.000 0.000 0.264 416 Q C 0.027 176.189 176.000 0.269 0.000 1.035 416 Q CA -0.416 55.502 55.803 0.191 0.000 0.908 416 Q CB 0.327 29.147 28.738 0.136 0.000 1.280 416 Q HN 0.638 nan 8.270 nan 0.000 0.455 417 L N -1.569 119.859 121.223 0.342 0.000 2.322 417 L HA 0.632 4.972 4.340 0.000 0.000 0.252 417 L C -0.609 176.319 176.870 0.096 0.000 1.055 417 L CA -1.306 53.658 54.840 0.205 0.000 0.849 417 L CB 1.682 43.847 42.059 0.177 0.000 1.446 417 L HN 0.869 nan 8.230 nan 0.000 0.416 418 R N 1.028 121.532 120.500 0.006 0.000 2.590 418 R HA 0.544 4.884 4.340 0.000 0.000 0.274 418 R C -1.090 175.079 176.300 -0.218 0.000 1.061 418 R CA -0.094 55.963 56.100 -0.071 0.000 1.081 418 R CB 0.680 30.956 30.300 -0.040 0.000 0.984 418 R HN 0.780 nan 8.270 nan 0.000 0.448 419 I N 2.736 123.158 120.570 -0.246 0.000 2.534 419 I HA 0.530 4.700 4.170 0.000 0.000 0.288 419 I C -1.616 174.402 176.117 -0.165 0.000 1.077 419 I CA -0.412 60.685 61.300 -0.339 0.000 1.051 419 I CB 1.946 39.602 38.000 -0.572 0.000 1.234 419 I HN 0.790 nan 8.210 nan 0.000 0.425 420 A N 5.703 128.446 122.820 -0.128 0.000 2.435 420 A HA 1.007 5.327 4.320 0.000 0.000 0.304 420 A C -1.262 176.303 177.584 -0.032 0.000 1.064 420 A CA -0.173 51.831 52.037 -0.054 0.000 0.727 420 A CB 1.792 20.775 19.000 -0.028 0.000 1.284 420 A HN 1.117 nan 8.150 nan 0.000 0.415 421 A N 0.317 123.145 122.820 0.013 0.000 2.594 421 A HA 0.822 5.142 4.320 0.000 0.000 0.291 421 A C -1.702 175.951 177.584 0.115 0.000 1.105 421 A CA -0.433 51.631 52.037 0.045 0.000 0.694 421 A CB 1.203 20.213 19.000 0.017 0.000 1.291 421 A HN 1.936 nan 8.150 nan 0.000 0.410 422 Y N 0.049 120.347 120.300 -0.003 0.000 2.470 422 Y HA 0.598 5.148 4.550 0.000 0.000 0.341 422 Y C 0.216 176.121 175.900 0.009 0.000 1.021 422 Y CA 0.609 58.712 58.100 0.005 0.000 1.025 422 Y CB 1.726 40.191 38.460 0.008 0.000 1.266 422 Y HN 2.348 nan 8.280 nan 0.000 0.448 423 G N 4.091 112.382 108.800 -0.848 0.000 2.483 423 G HA2 -0.082 3.878 3.960 0.000 0.000 0.521 423 G HA3 -0.082 3.878 3.960 0.000 0.000 0.521 423 G C -3.202 171.555 174.900 -0.238 0.000 1.278 423 G CA -1.061 43.719 45.100 -0.533 0.000 0.965 423 G HN 0.557 nan 8.290 nan 0.000 0.504 424 P HA 0.273 nan 4.420 nan 0.000 0.264 424 P C 0.440 177.830 177.300 0.151 0.000 1.193 424 P CA 0.946 64.059 63.100 0.021 0.000 0.763 424 P CB 0.007 31.760 31.700 0.088 0.000 0.810 425 H N 0.768 119.798 119.070 -0.066 0.000 3.641 425 H HA -0.234 4.322 4.556 0.000 0.000 0.193 425 H C 1.230 176.536 175.328 -0.036 0.000 1.013 425 H CA 0.793 56.817 56.048 -0.040 0.000 1.212 425 H CB -1.574 28.172 29.762 -0.027 0.000 1.089 425 H HN 0.568 nan 8.280 nan 0.000 0.339 426 A N 1.007 123.838 122.820 0.017 0.000 2.070 426 A HA 0.157 4.477 4.320 0.000 0.000 0.220 426 A C 2.491 180.073 177.584 -0.004 0.000 1.159 426 A CA 1.588 53.624 52.037 -0.001 0.000 0.656 426 A CB -0.462 18.510 19.000 -0.046 0.000 0.800 426 A HN 0.553 nan 8.150 nan 0.000 0.453 427 A N 0.275 123.081 122.820 -0.024 0.000 2.125 427 A HA -0.132 4.189 4.320 0.000 0.000 0.219 427 A C 1.627 179.214 177.584 0.005 0.000 1.156 427 A CA 1.259 53.285 52.037 -0.019 0.000 0.671 427 A CB -0.496 18.478 19.000 -0.043 0.000 0.794 427 A HN 0.566 nan 8.150 nan 0.000 0.459 428 N N -0.271 118.444 118.700 0.025 0.000 2.521 428 N HA -0.016 4.724 4.740 0.000 0.000 0.188 428 N C 1.068 176.617 175.510 0.065 0.000 1.146 428 N CA 0.616 53.698 53.050 0.053 0.000 0.893 428 N CB 0.420 38.960 38.487 0.088 0.000 0.975 428 N HN 0.303 nan 8.380 nan 0.000 0.451 429 V N 0.472 120.413 119.914 0.045 0.000 3.590 429 V HA 0.056 4.176 4.120 0.000 0.000 0.265 429 V C 0.757 176.869 176.094 0.030 0.000 1.239 429 V CA 0.277 62.599 62.300 0.037 0.000 1.117 429 V CB 0.531 32.357 31.823 0.006 0.000 0.818 429 V HN -0.106 nan 8.190 nan 0.000 0.451 430 V N 0.914 120.845 119.914 0.029 0.000 2.811 430 V HA 0.641 4.761 4.120 0.000 0.000 0.302 430 V C 0.982 177.100 176.094 0.039 0.000 1.063 430 V CA 0.757 63.073 62.300 0.026 0.000 1.088 430 V CB 0.200 32.033 31.823 0.017 0.000 0.982 430 V HN 0.624 nan 8.190 nan 0.000 0.485 431 G N 2.966 111.790 108.800 0.039 0.000 2.632 431 G HA2 -0.115 3.845 3.960 0.000 0.000 0.224 431 G HA3 -0.115 3.845 3.960 0.000 0.000 0.224 431 G C -0.882 174.058 174.900 0.067 0.000 1.341 431 G CA -0.039 45.089 45.100 0.047 0.000 0.880 431 G HN 1.178 nan 8.290 nan 0.000 0.566 432 L N 1.564 122.831 121.223 0.073 0.000 2.276 432 L HA 0.759 5.099 4.340 0.000 0.000 0.286 432 L C 1.084 178.023 176.870 0.115 0.000 1.061 432 L CA 1.113 56.012 54.840 0.099 0.000 0.807 432 L CB 1.164 43.274 42.059 0.085 0.000 1.177 432 L HN 1.554 nan 8.230 nan 0.000 0.429 433 T N 0.342 114.994 114.554 0.163 0.000 2.669 433 T HA 0.608 4.958 4.350 0.000 0.000 0.283 433 T C -1.027 173.783 174.700 0.182 0.000 1.019 433 T CA -0.787 61.415 62.100 0.170 0.000 1.039 433 T CB 1.380 70.365 68.868 0.195 0.000 1.374 433 T HN 0.582 nan 8.240 nan 0.000 0.523 434 D N -1.308 119.175 120.400 0.138 0.000 2.433 434 D HA 0.322 4.962 4.640 0.000 0.000 0.236 434 D C 1.115 177.393 176.300 -0.038 0.000 1.026 434 D CA -0.657 53.354 54.000 0.018 0.000 0.884 434 D CB 2.245 43.046 40.800 0.002 0.000 1.384 434 D HN 0.679 nan 8.370 nan 0.000 0.477 435 Q N 0.406 119.997 119.800 -0.348 0.000 2.197 435 Q HA -0.189 4.151 4.340 0.000 0.000 0.207 435 Q C 1.430 177.468 176.000 0.063 0.000 0.984 435 Q CA 2.271 57.852 55.803 -0.369 0.000 0.869 435 Q CB -0.037 28.447 28.738 -0.423 0.000 0.906 435 Q HN 0.714 nan 8.270 nan 0.000 0.426 436 T N -2.363 112.219 114.554 0.047 0.000 2.995 436 T HA -0.097 4.253 4.350 0.000 0.000 0.269 436 T C 1.261 176.176 174.700 0.358 0.000 1.091 436 T CA 1.056 63.259 62.100 0.172 0.000 1.128 436 T CB -0.161 68.769 68.868 0.103 0.000 0.891 436 T HN 0.237 nan 8.240 nan 0.000 0.492 437 D N 0.972 121.542 120.400 0.283 0.000 2.218 437 D HA -0.031 4.609 4.640 0.000 0.000 0.204 437 D C 1.930 178.438 176.300 0.346 0.000 0.976 437 D CA 0.599 54.793 54.000 0.323 0.000 0.853 437 D CB -0.135 40.795 40.800 0.217 0.000 0.939 437 D HN 0.279 nan 8.370 nan 0.000 0.481 438 L N 0.425 121.848 121.223 0.334 0.000 2.083 438 L HA -0.136 4.204 4.340 0.000 0.000 0.209 438 L C 1.992 179.014 176.870 0.254 0.000 1.083 438 L CA 1.251 56.267 54.840 0.293 0.000 0.752 438 L CB -0.829 41.437 42.059 0.345 0.000 0.899 438 L HN -0.070 nan 8.230 nan 0.000 0.433 439 F N -0.809 119.231 119.950 0.150 0.000 2.075 439 F HA -0.285 4.242 4.527 0.000 0.000 0.297 439 F C 2.095 177.814 175.800 -0.136 0.000 1.113 439 F CA 1.818 59.801 58.000 -0.028 0.000 1.218 439 F CB -0.579 38.308 39.000 -0.190 0.000 0.984 439 F HN 0.141 nan 8.300 nan 0.000 0.472 440 Y N 0.189 120.568 120.300 0.132 0.000 2.242 440 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 440 Y C 2.659 178.535 175.900 -0.040 0.000 1.137 440 Y CA 1.756 59.869 58.100 0.022 0.000 1.181 440 Y CB -1.277 37.267 38.460 0.140 0.000 0.989 440 Y HN 0.009 nan 8.280 nan 0.000 0.527 441 T N 0.121 114.759 114.554 0.141 0.000 2.746 441 T HA -0.209 4.141 4.350 0.000 0.000 0.267 441 T C 1.921 176.607 174.700 -0.024 0.000 1.039 441 T CA 1.694 63.851 62.100 0.095 0.000 1.142 441 T CB -0.313 68.630 68.868 0.125 0.000 0.866 441 T HN 0.296 nan 8.240 nan 0.000 0.444 442 M N 0.678 120.229 119.600 -0.083 0.000 2.132 442 M HA -0.039 4.441 4.480 0.000 0.000 0.263 442 M C 2.463 178.615 176.300 -0.247 0.000 1.065 442 M CA 1.407 56.623 55.300 -0.139 0.000 1.122 442 M CB -0.391 32.148 32.600 -0.101 0.000 1.365 442 M HN 0.110 nan 8.290 nan 0.000 0.411 443 K N 0.858 121.026 120.400 -0.386 0.000 2.063 443 K HA -0.154 4.166 4.320 0.000 0.000 0.208 443 K C 1.923 178.393 176.600 -0.216 0.000 1.048 443 K CA 1.608 57.660 56.287 -0.391 0.000 0.928 443 K CB -0.054 32.108 32.500 -0.564 0.000 0.713 443 K HN 0.282 nan 8.250 nan 0.000 0.442 444 A N 0.921 123.649 122.820 -0.153 0.000 1.929 444 A HA 0.013 4.333 4.320 0.000 0.000 0.216 444 A C 2.308 179.713 177.584 -0.299 0.000 1.176 444 A CA 1.481 53.452 52.037 -0.110 0.000 0.628 444 A CB -0.645 18.368 19.000 0.022 0.000 0.816 444 A HN 0.465 nan 8.150 nan 0.000 0.444 445 A N -0.096 122.443 122.820 -0.467 0.000 1.908 445 A HA -0.076 4.244 4.320 0.000 0.000 0.218 445 A C 1.999 179.343 177.584 -0.401 0.000 1.181 445 A CA 1.613 53.185 52.037 -0.774 0.000 0.627 445 A CB -0.560 18.166 19.000 -0.457 0.000 0.818 445 A HN 0.478 nan 8.150 nan 0.000 0.445 446 L N -1.344 119.735 121.223 -0.241 0.000 2.558 446 L HA 0.204 4.544 4.340 0.000 0.000 0.225 446 L C 1.608 178.409 176.870 -0.115 0.000 1.128 446 L CA 0.421 55.171 54.840 -0.149 0.000 0.868 446 L CB -0.310 41.679 42.059 -0.116 0.000 1.006 446 L HN 0.575 nan 8.230 nan 0.000 0.454 447 G N 0.926 109.651 108.800 -0.124 0.000 2.198 447 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 447 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 447 G C 0.416 175.280 174.900 -0.059 0.000 1.025 447 G CA 0.114 45.172 45.100 -0.070 0.000 0.769 447 G HN 0.241 nan 8.290 nan 0.000 0.507 448 L N 0.166 121.336 121.223 -0.088 0.000 2.713 448 L HA 0.482 4.822 4.340 0.000 0.000 0.245 448 L C 2.043 178.877 176.870 -0.060 0.000 1.169 448 L CA 1.462 56.252 54.840 -0.083 0.000 0.962 448 L CB -1.111 40.867 42.059 -0.136 0.000 1.161 448 L HN 0.622 nan 8.230 nan 0.000 0.427 449 K N 0.000 120.381 120.400 -0.032 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.289 56.287 0.003 0.000 0.838 449 K CB 0.000 32.512 32.500 0.021 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543