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 1khl_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 VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS 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 0.000 176.121 176.094 0.045 0.000 1.182 6 V CA 0.000 62.330 62.300 0.050 0.000 1.235 6 V CB 0.000 31.856 31.823 0.055 0.000 1.184 7 L N 0.325 121.561 121.223 0.022 0.000 2.456 7 L HA 0.727 5.067 4.340 0.000 0.000 0.257 7 L C 1.476 178.354 176.870 0.014 0.000 1.162 7 L CA 1.325 56.165 54.840 0.001 0.000 0.808 7 L CB 1.311 43.346 42.059 -0.039 0.000 1.136 7 L HN 0.665 nan 8.230 nan 0.000 0.466 8 E N 1.462 121.662 120.200 -0.000 0.000 2.340 8 E HA -0.026 4.324 4.350 0.000 0.000 0.198 8 E C 0.612 177.211 176.600 -0.000 0.000 0.961 8 E CA 0.258 56.689 56.400 0.052 0.000 0.905 8 E CB 0.025 29.755 29.700 0.050 0.000 0.884 8 E HN 0.642 nan 8.360 nan 0.000 0.491 9 N N 0.498 119.069 118.700 -0.215 0.000 2.469 9 N HA 0.193 4.933 4.740 0.000 0.000 0.253 9 N C -0.020 175.057 175.510 -0.721 0.000 0.970 9 N CA -0.420 52.276 53.050 -0.590 0.000 0.940 9 N CB 0.875 39.178 38.487 -0.306 0.000 1.128 9 N HN -0.011 nan 8.380 nan 0.000 0.503 10 R N 1.954 121.641 120.500 -1.356 0.000 2.633 10 R HA 0.342 4.682 4.340 0.000 0.000 0.348 10 R C -0.363 175.636 176.300 -0.502 0.000 1.100 10 R CA -0.328 55.368 56.100 -0.674 0.000 1.068 10 R CB 0.274 30.396 30.300 -0.296 0.000 1.351 10 R HN 0.488 nan 8.270 nan 0.000 0.575 11 A N 0.852 123.341 122.820 -0.552 0.000 2.304 11 A HA 0.658 4.978 4.320 0.000 0.000 0.271 11 A C 0.272 177.779 177.584 -0.128 0.000 1.091 11 A CA -0.341 51.578 52.037 -0.196 0.000 0.812 11 A CB 0.507 19.446 19.000 -0.103 0.000 1.056 11 A HN 0.330 nan 8.150 nan 0.000 0.489 12 A N 0.630 123.411 122.820 -0.065 0.000 2.531 12 A HA 0.269 4.589 4.320 0.000 0.000 0.236 12 A C 1.070 178.620 177.584 -0.057 0.000 1.062 12 A CA -0.054 51.952 52.037 -0.052 0.000 0.760 12 A CB 0.087 19.067 19.000 -0.033 0.000 0.995 12 A HN 0.831 nan 8.150 nan 0.000 0.501 13 Q N 1.300 121.068 119.800 -0.053 0.000 2.084 13 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 13 Q C 1.279 177.257 176.000 -0.037 0.000 0.978 13 Q CA 1.938 57.712 55.803 -0.049 0.000 0.844 13 Q CB -0.306 28.406 28.738 -0.044 0.000 0.898 13 Q HN 0.997 nan 8.270 nan 0.000 0.426 14 G N -0.334 108.448 108.800 -0.030 0.000 3.453 14 G HA2 0.044 4.004 3.960 0.000 0.000 0.165 14 G HA3 0.044 4.004 3.960 0.000 0.000 0.165 14 G C -1.005 173.883 174.900 -0.021 0.000 1.220 14 G CA -0.469 44.616 45.100 -0.024 0.000 1.305 14 G HN 0.232 nan 8.290 nan 0.000 0.695 15 N N 1.699 120.388 118.700 -0.018 0.000 2.402 15 N HA 0.161 4.901 4.740 0.000 0.000 0.252 15 N C 1.783 177.283 175.510 -0.017 0.000 1.118 15 N CA -0.211 52.829 53.050 -0.017 0.000 0.945 15 N CB 0.552 39.030 38.487 -0.015 0.000 1.147 15 N HN 0.460 nan 8.380 nan 0.000 0.495 16 I N 1.258 121.818 120.570 -0.017 0.000 3.010 16 I HA -0.119 4.051 4.170 0.000 0.000 0.271 16 I C 1.541 177.650 176.117 -0.014 0.000 1.293 16 I CA 0.855 62.146 61.300 -0.016 0.000 1.452 16 I CB -0.548 37.442 38.000 -0.016 0.000 1.082 16 I HN 0.429 nan 8.210 nan 0.000 0.484 17 T N -1.484 113.063 114.554 -0.013 0.000 3.081 17 T HA 0.517 4.867 4.350 0.000 0.000 0.250 17 T C 0.790 175.483 174.700 -0.010 0.000 1.100 17 T CA 0.171 62.265 62.100 -0.011 0.000 1.038 17 T CB -0.072 68.789 68.868 -0.011 0.000 0.962 17 T HN 0.412 nan 8.240 nan 0.000 0.516 18 A N 1.947 124.760 122.820 -0.011 0.000 2.311 18 A HA 0.739 5.059 4.320 0.000 0.000 0.334 18 A C -2.764 174.813 177.584 -0.011 0.000 1.139 18 A CA -2.267 49.764 52.037 -0.011 0.000 0.830 18 A CB 0.397 19.390 19.000 -0.012 0.000 1.234 18 A HN 0.146 nan 8.150 nan 0.000 0.483 19 P HA 0.230 nan 4.420 nan 0.000 0.260 19 P C 1.014 178.306 177.300 -0.012 0.000 1.185 19 P CA 2.134 65.228 63.100 -0.010 0.000 0.763 19 P CB 0.462 32.156 31.700 -0.009 0.000 0.776 20 G N 3.234 112.026 108.800 -0.013 0.000 2.212 20 G HA2 -0.312 3.648 3.960 0.000 0.000 0.266 20 G HA3 -0.312 3.648 3.960 0.000 0.000 0.266 20 G C 1.300 176.188 174.900 -0.020 0.000 0.978 20 G CA 0.386 45.477 45.100 -0.016 0.000 0.632 20 G HN 0.718 nan 8.290 nan 0.000 0.537 21 G N 0.283 109.072 108.800 -0.018 0.000 2.443 21 G HA2 0.286 4.246 3.960 0.000 0.000 0.219 21 G HA3 0.286 4.246 3.960 0.000 0.000 0.219 21 G C 1.714 176.600 174.900 -0.023 0.000 1.131 21 G CA 2.036 47.124 45.100 -0.021 0.000 0.775 21 G HN 1.565 nan 8.290 nan 0.000 0.547 22 A N -0.008 122.799 122.820 -0.021 0.000 2.178 22 A HA 0.326 4.646 4.320 0.000 0.000 0.211 22 A C 1.472 179.040 177.584 -0.026 0.000 1.157 22 A CA -0.338 51.686 52.037 -0.022 0.000 0.780 22 A CB -0.010 18.980 19.000 -0.016 0.000 0.828 22 A HN 0.285 nan 8.150 nan 0.000 0.476 23 R N -0.057 120.426 120.500 -0.028 0.000 2.698 23 R HA 0.127 4.467 4.340 0.000 0.000 0.266 23 R C 0.545 176.816 176.300 -0.048 0.000 1.026 23 R CA 0.213 56.293 56.100 -0.033 0.000 1.102 23 R CB 0.325 30.607 30.300 -0.031 0.000 0.978 23 R HN 0.397 nan 8.270 nan 0.000 0.436 24 R N 1.509 121.977 120.500 -0.052 0.000 2.279 24 R HA 0.203 4.543 4.340 0.000 0.000 0.195 24 R C 0.239 176.484 176.300 -0.091 0.000 0.905 24 R CA 0.114 56.164 56.100 -0.084 0.000 1.044 24 R CB 0.351 30.608 30.300 -0.072 0.000 1.056 24 R HN 0.373 nan 8.270 nan 0.000 0.535 25 L N 1.492 122.679 121.223 -0.060 0.000 2.305 25 L HA 0.177 4.518 4.340 0.000 0.000 0.281 25 L C 0.986 177.826 176.870 -0.050 0.000 1.085 25 L CA -0.116 54.692 54.840 -0.053 0.000 0.813 25 L CB 1.737 43.776 42.059 -0.033 0.000 1.157 25 L HN 0.151 nan 8.230 nan 0.000 0.436 26 T N -1.407 113.116 114.554 -0.052 0.000 3.044 26 T HA 0.325 4.675 4.350 0.000 0.000 0.250 26 T C 0.707 175.388 174.700 -0.032 0.000 1.081 26 T CA 0.277 62.350 62.100 -0.045 0.000 1.040 26 T CB 0.706 69.544 68.868 -0.050 0.000 0.962 26 T HN 0.789 nan 8.240 nan 0.000 0.506 27 G N 0.254 109.038 108.800 -0.027 0.000 2.635 27 G HA2 0.359 4.319 3.960 0.000 0.000 0.194 27 G HA3 0.359 4.319 3.960 0.000 0.000 0.194 27 G C -2.076 172.815 174.900 -0.016 0.000 1.198 27 G CA -0.528 44.560 45.100 -0.020 0.000 0.972 27 G HN 0.150 nan 8.290 nan 0.000 0.520 28 D N 0.195 120.588 120.400 -0.012 0.000 2.233 28 D HA 0.318 4.958 4.640 0.000 0.000 0.240 28 D C 0.614 176.910 176.300 -0.006 0.000 1.074 28 D CA -0.240 53.756 54.000 -0.008 0.000 0.838 28 D CB 2.124 42.920 40.800 -0.006 0.000 1.124 28 D HN 0.389 nan 8.370 nan 0.000 0.475 29 Q N 1.402 121.200 119.800 -0.004 0.000 2.311 29 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 29 Q C 1.693 177.694 176.000 0.002 0.000 0.954 29 Q CA 0.723 56.526 55.803 -0.000 0.000 0.885 29 Q CB 0.323 29.063 28.738 0.003 0.000 0.963 29 Q HN 0.569 nan 8.270 nan 0.000 0.471 30 T N 1.295 115.849 114.554 -0.000 0.000 2.594 30 T HA -0.332 4.018 4.350 0.000 0.000 0.266 30 T C 1.872 176.571 174.700 -0.001 0.000 1.070 30 T CA 1.881 63.981 62.100 -0.000 0.000 1.166 30 T CB -0.418 68.449 68.868 -0.002 0.000 0.862 30 T HN 0.476 nan 8.240 nan 0.000 0.436 31 A N 1.291 124.110 122.820 -0.002 0.000 1.873 31 A HA 0.200 4.520 4.320 0.000 0.000 0.215 31 A C 2.703 180.287 177.584 -0.000 0.000 1.186 31 A CA 2.016 54.052 52.037 -0.002 0.000 0.616 31 A CB -1.244 17.755 19.000 -0.003 0.000 0.823 31 A HN 0.561 nan 8.150 nan 0.000 0.442 32 A N -0.355 122.467 122.820 0.003 0.000 1.908 32 A HA -0.103 4.217 4.320 0.000 0.000 0.218 32 A C 2.215 179.806 177.584 0.012 0.000 1.181 32 A CA 1.594 53.637 52.037 0.009 0.000 0.627 32 A CB -0.612 18.395 19.000 0.012 0.000 0.818 32 A HN 0.474 nan 8.150 nan 0.000 0.445 33 L N -1.360 119.868 121.223 0.009 0.000 2.056 33 L HA -0.155 4.185 4.340 0.000 0.000 0.207 33 L C 2.847 179.715 176.870 -0.003 0.000 1.078 33 L CA 1.686 56.531 54.840 0.008 0.000 0.749 33 L CB -0.460 41.603 42.059 0.007 0.000 0.901 33 L HN 0.479 nan 8.230 nan 0.000 0.433 34 R N 0.316 120.812 120.500 -0.006 0.000 2.127 34 R HA -0.177 4.163 4.340 0.000 0.000 0.238 34 R C 1.808 178.097 176.300 -0.018 0.000 1.134 34 R CA 1.716 57.808 56.100 -0.013 0.000 0.975 34 R CB -0.153 30.141 30.300 -0.011 0.000 0.865 34 R HN 0.537 nan 8.270 nan 0.000 0.447 35 N N -0.557 118.135 118.700 -0.013 0.000 2.354 35 N HA -0.100 4.640 4.740 0.000 0.000 0.179 35 N C 1.269 176.764 175.510 -0.025 0.000 1.021 35 N CA 1.108 54.148 53.050 -0.015 0.000 0.887 35 N CB 0.123 38.608 38.487 -0.004 0.000 0.974 35 N HN 0.217 nan 8.380 nan 0.000 0.437 36 S N 0.320 116.007 115.700 -0.022 0.000 2.593 36 S HA 0.143 4.613 4.470 0.000 0.000 0.217 36 S C 0.481 175.031 174.600 -0.083 0.000 0.966 36 S CA -0.226 57.946 58.200 -0.046 0.000 0.914 36 S CB -0.237 62.960 63.200 -0.004 0.000 0.776 36 S HN 0.128 nan 8.310 nan 0.000 0.523 37 L N 2.480 123.662 121.223 -0.067 0.000 2.268 37 L HA 0.502 4.842 4.340 0.000 0.000 0.289 37 L C 0.084 176.892 176.870 -0.103 0.000 1.064 37 L CA -0.311 54.479 54.840 -0.082 0.000 0.824 37 L CB 1.077 43.101 42.059 -0.059 0.000 1.202 37 L HN 0.193 nan 8.230 nan 0.000 0.433 38 S N 1.288 116.902 115.700 -0.142 0.000 2.557 38 S HA 0.346 4.816 4.470 0.000 0.000 0.291 38 S C -0.065 174.376 174.600 -0.263 0.000 1.116 38 S CA -0.793 57.311 58.200 -0.159 0.000 0.992 38 S CB 1.302 64.421 63.200 -0.136 0.000 1.028 38 S HN 0.692 nan 8.310 nan 0.000 0.484 39 D N 2.840 123.074 120.400 -0.276 0.000 2.424 39 D HA 0.107 4.748 4.640 0.000 0.000 0.220 39 D C 0.288 176.418 176.300 -0.282 0.000 1.150 39 D CA -0.340 53.368 54.000 -0.487 0.000 0.831 39 D CB -0.171 40.444 40.800 -0.308 0.000 0.981 39 D HN 0.635 nan 8.370 nan 0.000 0.500 40 K N 0.915 121.238 120.400 -0.129 0.000 2.258 40 K HA 0.308 4.628 4.320 0.000 0.000 0.264 40 K C -2.278 174.400 176.600 0.131 0.000 1.007 40 K CA -1.376 54.911 56.287 0.000 0.000 0.941 40 K CB -0.012 32.478 32.500 -0.017 0.000 0.966 40 K HN -0.124 nan 8.250 nan 0.000 0.480 41 P HA -0.024 nan 4.420 nan 0.000 0.269 41 P C -0.924 176.417 177.300 0.068 0.000 1.209 41 P CA -0.224 62.951 63.100 0.124 0.000 0.776 41 P CB 0.952 32.679 31.700 0.044 0.000 0.876 42 A N 2.738 125.570 122.820 0.021 0.000 2.310 42 A HA 0.228 4.548 4.320 0.000 0.000 0.299 42 A C 1.334 178.894 177.584 -0.040 0.000 1.147 42 A CA -0.529 51.502 52.037 -0.010 0.000 0.818 42 A CB 0.333 19.314 19.000 -0.032 0.000 1.096 42 A HN 0.634 nan 8.150 nan 0.000 0.495 43 K N 1.103 121.476 120.400 -0.045 0.000 2.166 43 K HA 0.025 4.345 4.320 0.000 0.000 0.201 43 K C -0.107 176.423 176.600 -0.118 0.000 1.052 43 K CA 0.723 56.981 56.287 -0.048 0.000 0.969 43 K CB 0.015 32.504 32.500 -0.018 0.000 0.761 43 K HN 0.832 nan 8.250 nan 0.000 0.459 44 N N -0.021 118.563 118.700 -0.192 0.000 2.405 44 N HA 0.393 5.133 4.740 0.000 0.000 0.285 44 N C -1.091 174.251 175.510 -0.279 0.000 1.262 44 N CA -0.527 52.255 53.050 -0.446 0.000 0.773 44 N CB 2.194 40.120 38.487 -0.934 0.000 1.490 44 N HN -0.052 nan 8.380 nan 0.000 0.486 45 I N 1.298 121.688 120.570 -0.301 0.000 2.607 45 I HA 0.420 4.590 4.170 0.000 0.000 0.290 45 I C -1.000 175.020 176.117 -0.161 0.000 1.129 45 I CA -0.533 60.704 61.300 -0.106 0.000 1.042 45 I CB 2.345 40.397 38.000 0.087 0.000 1.242 45 I HN 0.291 nan 8.210 nan 0.000 0.421 46 I N 6.628 127.141 120.570 -0.094 0.000 2.410 46 I HA 0.332 4.502 4.170 0.000 0.000 0.286 46 I C -1.043 175.005 176.117 -0.115 0.000 1.009 46 I CA -0.671 60.561 61.300 -0.113 0.000 1.111 46 I CB 2.047 40.041 38.000 -0.011 0.000 1.262 46 I HN 0.272 nan 8.210 nan 0.000 0.443 47 L N 8.138 129.249 121.223 -0.187 0.000 2.294 47 L HA 0.519 4.859 4.340 0.000 0.000 0.283 47 L C -1.146 175.622 176.870 -0.170 0.000 1.015 47 L CA -0.267 54.481 54.840 -0.152 0.000 0.831 47 L CB 0.834 42.830 42.059 -0.105 0.000 1.217 47 L HN 0.376 nan 8.230 nan 0.000 0.420 48 L N 6.334 127.459 121.223 -0.163 0.000 2.295 48 L HA 0.503 4.843 4.340 0.000 0.000 0.285 48 L C -0.348 176.404 176.870 -0.197 0.000 1.035 48 L CA -0.394 54.353 54.840 -0.155 0.000 0.806 48 L CB 1.635 43.613 42.059 -0.136 0.000 1.214 48 L HN 0.496 nan 8.230 nan 0.000 0.426 49 I N 2.435 122.901 120.570 -0.174 0.000 2.418 49 I HA 0.362 4.533 4.170 0.000 0.000 0.287 49 I C 0.630 176.670 176.117 -0.127 0.000 1.008 49 I CA -0.340 60.844 61.300 -0.195 0.000 1.104 49 I CB 1.818 39.706 38.000 -0.186 0.000 1.264 49 I HN 0.584 nan 8.210 nan 0.000 0.438 50 G N 4.754 113.468 108.800 -0.144 0.000 2.404 50 G HA2 0.167 4.127 3.960 0.000 0.000 0.316 50 G HA3 0.167 4.127 3.960 0.000 0.000 0.316 50 G C -0.244 174.590 174.900 -0.109 0.000 1.074 50 G CA -0.309 44.715 45.100 -0.127 0.000 0.989 50 G HN 0.568 nan 8.290 nan 0.000 0.430 51 D N 2.174 122.536 120.400 -0.063 0.000 2.434 51 D HA 0.286 4.926 4.640 0.000 0.000 0.252 51 D C 1.494 177.735 176.300 -0.097 0.000 1.185 51 D CA 1.398 55.367 54.000 -0.051 0.000 0.886 51 D CB 0.824 41.666 40.800 0.070 0.000 1.148 51 D HN 0.793 nan 8.370 nan 0.000 0.483 52 G N 4.195 112.814 108.800 -0.301 0.000 2.179 52 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 52 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 52 G C 0.660 175.508 174.900 -0.087 0.000 1.010 52 G CA 0.463 45.418 45.100 -0.242 0.000 0.736 52 G HN 0.584 nan 8.290 nan 0.000 0.513 53 M N 1.920 121.444 119.600 -0.127 0.000 3.213 53 M HA 0.458 4.938 4.480 0.000 0.000 0.275 53 M C 1.100 177.370 176.300 -0.051 0.000 1.424 53 M CA 0.397 55.650 55.300 -0.079 0.000 1.561 53 M CB -0.614 31.924 32.600 -0.104 0.000 1.109 53 M HN 0.263 nan 8.290 nan 0.000 0.552 54 G N 1.708 110.505 108.800 -0.005 0.000 2.588 54 G HA2 0.085 4.045 3.960 0.000 0.000 0.278 54 G HA3 0.085 4.045 3.960 0.000 0.000 0.278 54 G C -0.061 174.861 174.900 0.036 0.000 1.307 54 G CA -0.423 44.697 45.100 0.033 0.000 1.016 54 G HN 0.700 nan 8.290 nan 0.000 0.503 55 D N -1.019 119.413 120.400 0.054 0.000 2.182 55 D HA -0.124 4.517 4.640 0.000 0.000 0.201 55 D C 2.509 178.840 176.300 0.052 0.000 0.986 55 D CA 1.618 55.649 54.000 0.052 0.000 0.847 55 D CB 0.197 41.032 40.800 0.058 0.000 0.942 55 D HN 0.264 nan 8.370 nan 0.000 0.467 56 S N -0.188 115.541 115.700 0.048 0.000 2.368 56 S HA -0.176 4.294 4.470 0.000 0.000 0.224 56 S C 1.758 176.378 174.600 0.034 0.000 1.029 56 S CA 1.057 59.279 58.200 0.036 0.000 0.988 56 S CB -0.060 63.157 63.200 0.029 0.000 0.838 56 S HN 0.066 nan 8.310 nan 0.000 0.462 57 E N 1.246 121.466 120.200 0.033 0.000 2.077 57 E HA 0.000 4.350 4.350 0.000 0.000 0.193 57 E C 1.924 178.561 176.600 0.062 0.000 0.989 57 E CA 1.255 57.672 56.400 0.028 0.000 0.800 57 E CB -0.345 29.358 29.700 0.005 0.000 0.746 57 E HN 0.587 nan 8.360 nan 0.000 0.452 58 I N 0.581 121.194 120.570 0.072 0.000 2.226 58 I HA -0.286 3.884 4.170 0.000 0.000 0.245 58 I C 1.979 178.205 176.117 0.182 0.000 1.100 58 I CA 1.420 62.807 61.300 0.145 0.000 1.374 58 I CB -0.466 37.603 38.000 0.115 0.000 1.057 58 I HN 0.141 nan 8.210 nan 0.000 0.413 59 T N 0.735 115.351 114.554 0.104 0.000 2.777 59 T HA -0.099 4.251 4.350 0.000 0.000 0.266 59 T C 2.112 176.857 174.700 0.074 0.000 1.040 59 T CA 1.303 63.447 62.100 0.073 0.000 1.141 59 T CB -0.355 68.542 68.868 0.049 0.000 0.868 59 T HN 0.457 nan 8.240 nan 0.000 0.444 60 A N 1.714 124.581 122.820 0.079 0.000 1.883 60 A HA 0.113 4.433 4.320 0.000 0.000 0.217 60 A C 2.676 180.350 177.584 0.151 0.000 1.186 60 A CA 1.935 54.026 52.037 0.090 0.000 0.624 60 A CB -1.218 17.815 19.000 0.056 0.000 0.822 60 A HN 0.513 nan 8.150 nan 0.000 0.444 61 A N -0.594 122.335 122.820 0.183 0.000 1.933 61 A HA -0.161 4.160 4.320 0.000 0.000 0.218 61 A C 2.273 180.001 177.584 0.239 0.000 1.175 61 A CA 1.722 53.931 52.037 0.287 0.000 0.628 61 A CB -0.490 18.717 19.000 0.344 0.000 0.814 61 A HN 0.562 nan 8.150 nan 0.000 0.444 62 R N -0.306 120.205 120.500 0.019 0.000 2.066 62 R HA -0.148 4.192 4.340 0.000 0.000 0.232 62 R C 1.754 177.955 176.300 -0.166 0.000 1.131 62 R CA 1.665 57.512 56.100 -0.422 0.000 0.955 62 R CB -0.346 29.722 30.300 -0.386 0.000 0.851 62 R HN 0.502 nan 8.270 nan 0.000 0.432 63 N N -0.023 118.661 118.700 -0.026 0.000 2.104 63 N HA -0.220 4.520 4.740 0.000 0.000 0.190 63 N C 1.436 176.965 175.510 0.031 0.000 1.024 63 N CA 1.383 54.436 53.050 0.005 0.000 0.853 63 N CB -0.551 37.962 38.487 0.044 0.000 1.008 63 N HN 0.326 nan 8.380 nan 0.000 0.424 64 Y N 0.988 121.304 120.300 0.026 0.000 2.114 64 Y HA 0.030 4.580 4.550 0.000 0.000 0.284 64 Y C 2.326 178.277 175.900 0.085 0.000 1.119 64 Y CA 1.855 60.000 58.100 0.075 0.000 1.108 64 Y CB -0.562 37.987 38.460 0.148 0.000 0.995 64 Y HN 0.048 nan 8.280 nan 0.000 0.491 65 A N -0.225 122.762 122.820 0.278 0.000 1.898 65 A HA -0.095 4.225 4.320 0.000 0.000 0.216 65 A C 1.825 179.415 177.584 0.011 0.000 1.181 65 A CA 1.928 54.106 52.037 0.235 0.000 0.620 65 A CB -0.328 18.922 19.000 0.417 0.000 0.819 65 A HN 0.564 nan 8.150 nan 0.000 0.442 66 E N -1.550 118.581 120.200 -0.115 0.000 2.539 66 E HA 0.334 4.684 4.350 0.000 0.000 0.215 66 E C 0.658 177.189 176.600 -0.114 0.000 0.965 66 E CA 0.629 56.943 56.400 -0.143 0.000 1.019 66 E CB 0.541 30.075 29.700 -0.277 0.000 1.059 66 E HN 0.742 nan 8.360 nan 0.000 0.496 67 G N 1.173 109.906 108.800 -0.111 0.000 2.719 67 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 67 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 67 G C 0.823 175.681 174.900 -0.070 0.000 1.201 67 G CA -0.129 44.922 45.100 -0.081 0.000 0.768 67 G HN 0.185 nan 8.290 nan 0.000 0.629 68 A N 0.636 123.429 122.820 -0.046 0.000 1.915 68 A HA 0.117 4.437 4.320 0.000 0.000 0.220 68 A C 2.742 180.309 177.584 -0.028 0.000 1.198 68 A CA 2.935 54.954 52.037 -0.031 0.000 0.647 68 A CB -0.752 18.237 19.000 -0.019 0.000 0.825 68 A HN 2.468 nan 8.150 nan 0.000 0.456 69 G N -1.236 107.548 108.800 -0.026 0.000 2.985 69 G HA2 0.405 4.365 3.960 0.000 0.000 0.209 69 G HA3 0.405 4.365 3.960 0.000 0.000 0.209 69 G C 0.724 175.621 174.900 -0.005 0.000 1.165 69 G CA 0.709 45.799 45.100 -0.017 0.000 0.776 69 G HN 0.788 nan 8.290 nan 0.000 0.541 70 G N -0.233 108.559 108.800 -0.014 0.000 2.508 70 G HA2 0.538 4.498 3.960 0.000 0.000 0.278 70 G HA3 0.538 4.498 3.960 0.000 0.000 0.278 70 G C -0.834 174.127 174.900 0.101 0.000 1.389 70 G CA -0.745 44.368 45.100 0.021 0.000 1.050 70 G HN 0.621 nan 8.290 nan 0.000 0.522 71 F N -1.981 117.879 119.950 -0.151 0.000 2.654 71 F HA 0.577 5.104 4.527 0.000 0.000 0.314 71 F C -1.859 173.891 175.800 -0.084 0.000 1.116 71 F CA -1.594 56.331 58.000 -0.125 0.000 1.017 71 F CB 1.177 40.151 39.000 -0.043 0.000 1.285 71 F HN 0.298 nan 8.300 nan 0.000 0.448 72 F N 4.861 124.537 119.950 -0.456 0.000 2.502 72 F HA 0.290 4.817 4.527 0.000 0.000 0.371 72 F C 1.633 176.867 175.800 -0.943 0.000 1.083 72 F CA -0.127 57.567 58.000 -0.509 0.000 1.174 72 F CB 1.094 39.939 39.000 -0.259 0.000 1.096 72 F HN 0.708 nan 8.300 nan 0.000 0.545 73 K N 2.025 122.061 120.400 -0.607 0.000 2.281 73 K HA -0.119 4.201 4.320 0.000 0.000 0.203 73 K C 1.743 178.172 176.600 -0.283 0.000 1.046 73 K CA 1.226 57.176 56.287 -0.562 0.000 0.938 73 K CB -0.027 32.345 32.500 -0.213 0.000 0.737 73 K HN 0.903 nan 8.250 nan 0.000 0.458 74 G N 0.337 109.015 108.800 -0.204 0.000 2.805 74 G HA2 -0.019 3.941 3.960 0.000 0.000 0.214 74 G HA3 -0.019 3.941 3.960 0.000 0.000 0.214 74 G C 1.364 176.184 174.900 -0.132 0.000 1.220 74 G CA -0.191 44.819 45.100 -0.151 0.000 0.854 74 G HN 0.085 nan 8.290 nan 0.000 0.623 75 I N 1.599 122.074 120.570 -0.158 0.000 2.194 75 I HA -0.151 4.019 4.170 0.000 0.000 0.246 75 I C 1.447 177.559 176.117 -0.007 0.000 1.093 75 I CA 1.338 62.568 61.300 -0.117 0.000 1.355 75 I CB -0.035 37.833 38.000 -0.221 0.000 1.046 75 I HN 0.083 nan 8.210 nan 0.000 0.413 76 D N 0.559 120.984 120.400 0.042 0.000 2.340 76 D HA 0.124 4.764 4.640 0.000 0.000 0.220 76 D C 1.527 177.952 176.300 0.209 0.000 1.039 76 D CA 0.421 54.502 54.000 0.134 0.000 0.866 76 D CB 0.454 41.392 40.800 0.230 0.000 0.913 76 D HN 0.296 nan 8.370 nan 0.000 0.523 77 A N 0.098 122.989 122.820 0.118 0.000 2.345 77 A HA 0.189 4.509 4.320 0.000 0.000 0.225 77 A C 0.701 178.337 177.584 0.087 0.000 1.243 77 A CA -0.208 51.938 52.037 0.182 0.000 0.875 77 A CB -0.056 19.020 19.000 0.127 0.000 0.929 77 A HN 0.074 nan 8.150 nan 0.000 0.502 78 L N 1.446 122.710 121.223 0.068 0.000 2.315 78 L HA 0.236 4.576 4.340 0.000 0.000 0.283 78 L C -0.840 176.091 176.870 0.103 0.000 1.089 78 L CA -1.270 53.619 54.840 0.081 0.000 0.833 78 L CB 0.942 43.036 42.059 0.059 0.000 1.170 78 L HN 0.156 nan 8.230 nan 0.000 0.442 79 P HA -0.118 nan 4.420 nan 0.000 0.216 79 P C 0.209 177.554 177.300 0.074 0.000 1.153 79 P CA 0.970 64.135 63.100 0.108 0.000 0.848 79 P CB 0.361 32.142 31.700 0.135 0.000 0.787 80 L N 1.664 122.929 121.223 0.069 0.000 2.260 80 L HA 0.272 4.612 4.340 0.000 0.000 0.289 80 L C 0.830 177.718 176.870 0.029 0.000 1.057 80 L CA 0.259 55.123 54.840 0.039 0.000 0.811 80 L CB 0.119 42.192 42.059 0.024 0.000 1.184 80 L HN 0.091 nan 8.230 nan 0.000 0.429 81 T N -0.094 114.475 114.554 0.024 0.000 2.924 81 T HA 0.958 5.308 4.350 0.000 0.000 0.291 81 T C 0.058 174.766 174.700 0.014 0.000 1.045 81 T CA -0.640 61.468 62.100 0.013 0.000 1.015 81 T CB 2.845 71.726 68.868 0.021 0.000 1.103 81 T HN 0.731 nan 8.240 nan 0.000 0.496 82 G N 0.182 108.985 108.800 0.004 0.000 2.606 82 G HA2 0.572 4.532 3.960 0.000 0.000 0.300 82 G HA3 0.572 4.532 3.960 0.000 0.000 0.300 82 G C -2.208 172.708 174.900 0.028 0.000 1.360 82 G CA -0.941 44.174 45.100 0.025 0.000 0.783 82 G HN 0.739 nan 8.290 nan 0.000 0.484 83 Q N -0.506 119.339 119.800 0.075 0.000 2.356 83 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 83 Q C -1.292 174.848 176.000 0.233 0.000 1.058 83 Q CA -0.807 55.070 55.803 0.123 0.000 0.802 83 Q CB 2.547 31.357 28.738 0.119 0.000 1.303 83 Q HN 0.719 nan 8.270 nan 0.000 0.444 84 Y N -1.324 119.040 120.300 0.106 0.000 2.536 84 Y HA 0.828 5.378 4.550 0.000 0.000 0.347 84 Y C -0.634 175.350 175.900 0.140 0.000 1.000 84 Y CA -1.880 56.291 58.100 0.119 0.000 1.051 84 Y CB 0.480 39.011 38.460 0.119 0.000 1.259 84 Y HN 0.589 nan 8.280 nan 0.000 0.468 85 T N -0.091 114.511 114.554 0.080 0.000 2.922 85 T HA 0.499 4.849 4.350 0.000 0.000 0.285 85 T C -0.568 173.961 174.700 -0.285 0.000 1.005 85 T CA -0.164 61.884 62.100 -0.088 0.000 1.061 85 T CB 0.842 69.757 68.868 0.078 0.000 1.007 85 T HN 0.988 nan 8.240 nan 0.000 0.502 86 H N -1.369 117.650 119.070 -0.085 0.000 2.885 86 H HA 0.296 4.852 4.556 0.000 0.000 0.237 86 H C -0.517 174.751 175.328 -0.100 0.000 1.229 86 H CA -1.209 54.727 56.048 -0.187 0.000 0.947 86 H CB -1.448 28.257 29.762 -0.095 0.000 2.223 86 H HN 0.711 nan 8.280 nan 0.000 0.628 87 Y N 0.546 120.811 120.300 -0.059 0.000 2.597 87 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 87 Y C 0.503 176.391 175.900 -0.020 0.000 1.216 87 Y CA -0.713 57.380 58.100 -0.012 0.000 1.463 87 Y CB 0.387 38.826 38.460 -0.035 0.000 1.303 87 Y HN 0.350 nan 8.280 nan 0.000 0.576 88 A N 4.420 127.294 122.820 0.089 0.000 2.450 88 A HA 0.815 5.135 4.320 0.000 0.000 0.281 88 A C -0.745 176.871 177.584 0.053 0.000 1.372 88 A CA -1.027 51.017 52.037 0.010 0.000 0.886 88 A CB 0.437 19.444 19.000 0.011 0.000 1.462 88 A HN 0.836 nan 8.150 nan 0.000 0.514 89 L N 0.108 121.347 121.223 0.026 0.000 2.354 89 L HA 0.377 4.717 4.340 0.000 0.000 0.264 89 L C -0.164 176.724 176.870 0.029 0.000 1.008 89 L CA -0.853 54.001 54.840 0.024 0.000 0.819 89 L CB 1.774 43.847 42.059 0.023 0.000 1.339 89 L HN 0.778 nan 8.230 nan 0.000 0.420 90 N N 1.843 120.536 118.700 -0.013 0.000 2.444 90 N HA 0.058 4.798 4.740 0.000 0.000 0.271 90 N C 0.453 175.944 175.510 -0.032 0.000 1.069 90 N CA -0.004 53.036 53.050 -0.017 0.000 0.965 90 N CB 1.695 40.156 38.487 -0.044 0.000 1.092 90 N HN 0.659 nan 8.380 nan 0.000 0.476 91 K N 3.249 123.611 120.400 -0.064 0.000 2.057 91 K HA -0.168 4.152 4.320 0.000 0.000 0.207 91 K C 1.055 177.560 176.600 -0.158 0.000 1.049 91 K CA 1.428 57.598 56.287 -0.195 0.000 0.931 91 K CB 0.236 32.449 32.500 -0.480 0.000 0.714 91 K HN 0.382 nan 8.250 nan 0.000 0.440 92 K N -0.072 120.260 120.400 -0.114 0.000 1.965 92 K HA -0.107 4.213 4.320 0.000 0.000 0.214 92 K C 2.232 178.799 176.600 -0.055 0.000 1.046 92 K CA 2.270 58.509 56.287 -0.079 0.000 0.944 92 K CB -0.872 31.593 32.500 -0.059 0.000 0.726 92 K HN 0.385 nan 8.250 nan 0.000 0.441 93 T N -2.672 111.855 114.554 -0.045 0.000 2.951 93 T HA 0.041 4.391 4.350 0.000 0.000 0.268 93 T C 1.563 176.245 174.700 -0.029 0.000 1.073 93 T CA 1.094 63.175 62.100 -0.031 0.000 1.134 93 T CB -0.385 68.467 68.868 -0.028 0.000 0.884 93 T HN 0.414 nan 8.240 nan 0.000 0.479 94 G N 1.335 110.110 108.800 -0.041 0.000 2.168 94 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 94 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 94 G C 0.024 174.907 174.900 -0.028 0.000 0.977 94 G CA 0.525 45.603 45.100 -0.036 0.000 0.659 94 G HN 0.720 nan 8.290 nan 0.000 0.533 95 K N 0.561 120.935 120.400 -0.042 0.000 2.090 95 K HA 0.493 4.813 4.320 0.000 0.000 0.250 95 K C -2.389 174.143 176.600 -0.114 0.000 1.004 95 K CA -2.033 54.215 56.287 -0.065 0.000 0.919 95 K CB 0.775 33.239 32.500 -0.061 0.000 1.045 95 K HN -0.018 nan 8.250 nan 0.000 0.471 96 P HA -0.047 nan 4.420 nan 0.000 0.269 96 P C -1.130 175.854 177.300 -0.527 0.000 1.209 96 P CA 0.190 63.084 63.100 -0.344 0.000 0.776 96 P CB 0.439 31.762 31.700 -0.629 0.000 0.876 97 D N 1.705 121.902 120.400 -0.338 0.000 2.462 97 D HA 0.138 4.778 4.640 0.000 0.000 0.245 97 D C 0.276 176.463 176.300 -0.188 0.000 1.122 97 D CA -0.515 53.335 54.000 -0.249 0.000 0.864 97 D CB 0.403 41.165 40.800 -0.063 0.000 1.098 97 D HN 0.234 nan 8.370 nan 0.000 0.541 98 Y N 1.565 121.911 120.300 0.077 0.000 2.315 98 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 98 Y C 1.107 177.080 175.900 0.122 0.000 1.154 98 Y CA 0.544 58.695 58.100 0.086 0.000 1.229 98 Y CB 0.049 38.529 38.460 0.032 0.000 0.980 98 Y HN 0.162 nan 8.280 nan 0.000 0.540 99 V N 0.455 120.499 119.914 0.216 0.000 2.326 99 V HA 0.225 4.345 4.120 0.000 0.000 0.281 99 V C 0.268 176.443 176.094 0.135 0.000 1.015 99 V CA -0.960 61.455 62.300 0.191 0.000 0.823 99 V CB 1.157 33.067 31.823 0.145 0.000 1.009 99 V HN 0.059 nan 8.190 nan 0.000 0.436 100 T N 3.274 117.934 114.554 0.176 0.000 2.816 100 T HA 0.342 4.692 4.350 0.000 0.000 0.282 100 T C -0.255 174.500 174.700 0.091 0.000 0.993 100 T CA -0.406 61.764 62.100 0.117 0.000 0.994 100 T CB 1.052 70.009 68.868 0.149 0.000 1.025 100 T HN 0.934 nan 8.240 nan 0.000 0.529 101 D N 0.002 120.442 120.400 0.067 0.000 2.592 101 D HA 0.283 4.923 4.640 0.000 0.000 0.259 101 D C 1.278 177.678 176.300 0.167 0.000 1.144 101 D CA -0.462 53.605 54.000 0.110 0.000 1.080 101 D CB 0.775 41.590 40.800 0.024 0.000 1.225 101 D HN 0.450 nan 8.370 nan 0.000 0.619 102 S N -0.581 115.265 115.700 0.243 0.000 2.382 102 S HA -0.146 4.324 4.470 0.000 0.000 0.228 102 S C 1.995 176.576 174.600 -0.031 0.000 1.027 102 S CA 1.753 60.069 58.200 0.192 0.000 0.991 102 S CB -0.814 62.526 63.200 0.233 0.000 0.823 102 S HN 0.597 nan 8.310 nan 0.000 0.469 103 A N 1.479 124.251 122.820 -0.081 0.000 1.855 103 A HA 0.253 4.573 4.320 0.000 0.000 0.215 103 A C 2.539 179.971 177.584 -0.254 0.000 1.191 103 A CA 1.852 53.774 52.037 -0.191 0.000 0.613 103 A CB -1.532 17.364 19.000 -0.174 0.000 0.829 103 A HN 0.830 nan 8.150 nan 0.000 0.442 104 A N 0.210 122.905 122.820 -0.208 0.000 1.933 104 A HA -0.074 4.246 4.320 0.000 0.000 0.218 104 A C 2.485 179.929 177.584 -0.233 0.000 1.175 104 A CA 2.347 54.246 52.037 -0.231 0.000 0.628 104 A CB -0.886 18.016 19.000 -0.163 0.000 0.814 104 A HN 0.862 nan 8.150 nan 0.000 0.444 105 S N 0.248 115.844 115.700 -0.173 0.000 2.371 105 S HA 0.104 4.574 4.470 0.000 0.000 0.224 105 S C 2.160 176.406 174.600 -0.590 0.000 1.029 105 S CA 1.080 59.176 58.200 -0.174 0.000 0.978 105 S CB -0.754 62.490 63.200 0.074 0.000 0.833 105 S HN 0.840 nan 8.310 nan 0.000 0.466 106 A N 2.006 124.299 122.820 -0.879 0.000 1.908 106 A HA -0.068 4.252 4.320 0.000 0.000 0.218 106 A C 2.394 179.235 177.584 -1.239 0.000 1.181 106 A CA 2.137 53.152 52.037 -1.703 0.000 0.627 106 A CB -1.714 16.763 19.000 -0.871 0.000 0.818 106 A HN 0.536 nan 8.150 nan 0.000 0.445 107 T N 0.216 114.359 114.554 -0.685 0.000 2.788 107 T HA -0.030 4.320 4.350 0.000 0.000 0.268 107 T C 2.179 176.607 174.700 -0.452 0.000 1.044 107 T CA 1.525 63.332 62.100 -0.489 0.000 1.139 107 T CB -0.406 68.244 68.868 -0.363 0.000 0.867 107 T HN 0.614 nan 8.240 nan 0.000 0.454 108 A N 1.407 123.979 122.820 -0.413 0.000 1.877 108 A HA -0.083 4.237 4.320 0.000 0.000 0.216 108 A C 2.148 179.662 177.584 -0.116 0.000 1.186 108 A CA 1.764 53.646 52.037 -0.257 0.000 0.620 108 A CB -1.039 17.849 19.000 -0.187 0.000 0.822 108 A HN 0.852 nan 8.150 nan 0.000 0.443 109 W N 1.059 122.349 121.300 -0.016 0.000 2.518 109 W HA 0.037 4.697 4.660 0.000 0.000 0.273 109 W C 1.748 178.347 176.519 0.134 0.000 1.247 109 W CA 1.258 58.657 57.345 0.091 0.000 1.288 109 W CB -0.989 28.558 29.460 0.145 0.000 1.107 109 W HN 0.326 nan 8.180 nan 0.000 0.586 110 S N -1.589 114.065 115.700 -0.076 0.000 2.524 110 S HA 0.119 4.589 4.470 0.000 0.000 0.216 110 S C 1.325 175.867 174.600 -0.097 0.000 0.987 110 S CA 0.955 59.203 58.200 0.079 0.000 0.909 110 S CB -0.298 62.845 63.200 -0.095 0.000 0.781 110 S HN 0.211 nan 8.310 nan 0.000 0.521 111 T N 0.010 114.268 114.554 -0.493 0.000 2.989 111 T HA 0.485 4.835 4.350 0.000 0.000 0.250 111 T C 1.256 175.028 174.700 -1.546 0.000 0.981 111 T CA 0.475 62.036 62.100 -0.898 0.000 0.980 111 T CB 0.359 68.954 68.868 -0.455 0.000 1.133 111 T HN 0.733 nan 8.240 nan 0.000 0.489 112 G N 1.452 109.678 108.800 -0.956 0.000 2.141 112 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 112 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 112 G C 0.025 174.792 174.900 -0.222 0.000 0.982 112 G CA 0.224 45.001 45.100 -0.538 0.000 0.662 112 G HN 0.692 nan 8.290 nan 0.000 0.527 113 V N 0.530 120.244 119.914 -0.332 0.000 2.656 113 V HA 0.695 4.815 4.120 0.000 0.000 0.307 113 V C 0.058 176.012 176.094 -0.232 0.000 1.051 113 V CA -1.256 60.880 62.300 -0.274 0.000 0.893 113 V CB 1.654 33.200 31.823 -0.461 0.000 0.999 113 V HN 0.194 nan 8.190 nan 0.000 0.426 114 K N 2.848 123.145 120.400 -0.172 0.000 2.219 114 K HA 0.499 4.819 4.320 0.000 0.000 0.258 114 K C -0.092 176.423 176.600 -0.142 0.000 1.008 114 K CA 0.014 56.200 56.287 -0.168 0.000 0.928 114 K CB 1.467 33.885 32.500 -0.137 0.000 0.983 114 K HN 0.874 nan 8.250 nan 0.000 0.484 115 T N -0.116 114.356 114.554 -0.136 0.000 2.711 115 T HA 0.405 4.755 4.350 0.000 0.000 0.302 115 T C -1.433 173.224 174.700 -0.071 0.000 1.373 115 T CA -0.776 61.263 62.100 -0.103 0.000 1.000 115 T CB 0.318 69.060 68.868 -0.210 0.000 1.483 115 T HN 0.414 nan 8.240 nan 0.000 0.499 116 Y N 1.013 121.261 120.300 -0.086 0.000 2.298 116 Y HA 0.671 5.221 4.550 0.000 0.000 0.329 116 Y C 0.446 176.310 175.900 -0.060 0.000 1.293 116 Y CA -1.295 56.764 58.100 -0.069 0.000 1.388 116 Y CB -0.014 38.407 38.460 -0.065 0.000 1.309 116 Y HN 0.378 nan 8.280 nan 0.000 0.544 117 N N 0.920 119.630 118.700 0.016 0.000 2.468 117 N HA 0.317 5.057 4.740 0.000 0.000 0.265 117 N C 0.979 176.442 175.510 -0.078 0.000 1.199 117 N CA 1.144 54.161 53.050 -0.054 0.000 0.928 117 N CB 0.918 39.408 38.487 0.005 0.000 1.059 117 N HN 1.098 nan 8.380 nan 0.000 0.467 118 G N -0.023 108.680 108.800 -0.161 0.000 2.213 118 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 118 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 118 G C 0.126 174.879 174.900 -0.245 0.000 0.992 118 G CA 0.068 45.093 45.100 -0.124 0.000 0.632 118 G HN 0.879 nan 8.290 nan 0.000 0.511 119 A N 0.440 122.923 122.820 -0.563 0.000 2.331 119 A HA 0.801 5.121 4.320 0.000 0.000 0.283 119 A C -0.036 177.328 177.584 -0.366 0.000 1.142 119 A CA -0.075 51.594 52.037 -0.613 0.000 0.812 119 A CB 0.605 18.861 19.000 -1.240 0.000 1.074 119 A HN 0.816 nan 8.150 nan 0.000 0.497 120 L N 2.234 123.311 121.223 -0.244 0.000 2.343 120 L HA 0.541 4.881 4.340 0.000 0.000 0.278 120 L C 1.151 177.901 176.870 -0.201 0.000 0.996 120 L CA 0.099 54.800 54.840 -0.231 0.000 0.831 120 L CB 1.703 43.644 42.059 -0.197 0.000 1.232 120 L HN 1.201 nan 8.230 nan 0.000 0.413 121 G N 2.877 111.539 108.800 -0.229 0.000 2.166 121 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 121 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 121 G C -0.032 174.947 174.900 0.132 0.000 0.986 121 G CA 0.461 45.477 45.100 -0.141 0.000 0.683 121 G HN 0.665 nan 8.290 nan 0.000 0.527 122 V N -2.161 117.780 119.914 0.046 0.000 2.876 122 V HA 0.819 4.939 4.120 0.000 0.000 0.312 122 V C 0.179 176.340 176.094 0.112 0.000 1.085 122 V CA -0.636 61.747 62.300 0.137 0.000 0.945 122 V CB 2.028 33.924 31.823 0.122 0.000 1.017 122 V HN 0.353 nan 8.190 nan 0.000 0.428 123 D N 3.070 123.605 120.400 0.225 0.000 2.440 123 D HA 0.176 4.816 4.640 0.000 0.000 0.269 123 D C 1.374 177.765 176.300 0.151 0.000 1.249 123 D CA -0.046 54.032 54.000 0.129 0.000 1.055 123 D CB 0.437 41.353 40.800 0.194 0.000 1.104 123 D HN 0.784 nan 8.370 nan 0.000 0.561 124 I N -3.271 117.312 120.570 0.021 0.000 2.916 124 I HA -0.104 4.066 4.170 0.000 0.000 0.267 124 I C 0.948 176.961 176.117 -0.172 0.000 1.263 124 I CA 0.829 62.119 61.300 -0.017 0.000 1.471 124 I CB -0.543 37.355 38.000 -0.171 0.000 1.089 124 I HN 0.220 nan 8.210 nan 0.000 0.468 125 H N 1.904 121.031 119.070 0.096 0.000 2.539 125 H HA 0.212 4.768 4.556 0.000 0.000 0.269 125 H C 0.244 175.605 175.328 0.054 0.000 0.980 125 H CA 0.401 56.478 56.048 0.047 0.000 1.152 125 H CB 0.027 29.816 29.762 0.044 0.000 1.407 125 H HN 0.548 nan 8.280 nan 0.000 0.564 126 E N 0.039 120.349 120.200 0.182 0.000 3.547 126 E HA -0.171 4.180 4.350 0.000 0.000 0.309 126 E C -0.212 176.454 176.600 0.111 0.000 0.855 126 E CA 0.350 56.845 56.400 0.159 0.000 1.122 126 E CB -1.159 28.605 29.700 0.106 0.000 1.569 126 E HN 0.403 nan 8.360 nan 0.000 0.429 127 K N 1.464 121.934 120.400 0.116 0.000 2.174 127 K HA 0.196 4.516 4.320 0.000 0.000 0.275 127 K C -0.257 176.293 176.600 -0.084 0.000 1.015 127 K CA -0.586 55.696 56.287 -0.009 0.000 0.933 127 K CB 0.673 33.147 32.500 -0.044 0.000 1.025 127 K HN -0.024 nan 8.250 nan 0.000 0.463 128 D N 2.047 122.337 120.400 -0.183 0.000 2.345 128 D HA 0.134 4.774 4.640 0.000 0.000 0.247 128 D C -0.227 175.820 176.300 -0.422 0.000 1.108 128 D CA 0.375 54.256 54.000 -0.199 0.000 0.894 128 D CB 0.548 41.157 40.800 -0.318 0.000 1.203 128 D HN 0.336 nan 8.370 nan 0.000 0.430 129 H N 0.907 119.973 119.070 -0.007 0.000 2.771 129 H HA 0.285 4.841 4.556 0.000 0.000 0.361 129 H C -2.344 173.008 175.328 0.041 0.000 1.108 129 H CA -1.517 54.515 56.048 -0.027 0.000 1.201 129 H CB 2.196 31.918 29.762 -0.067 0.000 1.681 129 H HN 0.225 nan 8.280 nan 0.000 0.534 130 P HA -0.036 nan 4.420 nan 0.000 0.268 130 P C 0.278 177.647 177.300 0.115 0.000 1.204 130 P CA -0.067 63.107 63.100 0.123 0.000 0.768 130 P CB 0.820 32.565 31.700 0.074 0.000 0.842 131 T N -0.151 114.479 114.554 0.126 0.000 2.902 131 T HA 0.185 4.535 4.350 0.000 0.000 0.280 131 T C 1.264 176.012 174.700 0.079 0.000 0.992 131 T CA -0.711 61.422 62.100 0.055 0.000 1.015 131 T CB 0.606 69.471 68.868 -0.005 0.000 1.044 131 T HN 0.211 nan 8.240 nan 0.000 0.520 132 I N 1.401 122.021 120.570 0.083 0.000 2.423 132 I HA -0.020 4.151 4.170 0.000 0.000 0.254 132 I C 1.968 177.877 176.117 -0.347 0.000 1.151 132 I CA 1.155 62.380 61.300 -0.124 0.000 1.421 132 I CB -0.482 37.356 38.000 -0.270 0.000 1.079 132 I HN 0.792 nan 8.210 nan 0.000 0.431 133 L N -0.021 121.050 121.223 -0.253 0.000 2.072 133 L HA -0.165 4.175 4.340 0.000 0.000 0.205 133 L C 2.345 179.207 176.870 -0.013 0.000 1.079 133 L CA 1.483 56.254 54.840 -0.115 0.000 0.752 133 L CB -0.448 41.670 42.059 0.097 0.000 0.906 133 L HN 0.235 nan 8.230 nan 0.000 0.436 134 E N -0.355 119.855 120.200 0.016 0.000 2.110 134 E HA -0.255 4.095 4.350 0.000 0.000 0.193 134 E C 2.167 178.780 176.600 0.022 0.000 0.988 134 E CA 1.622 58.048 56.400 0.043 0.000 0.804 134 E CB -0.170 29.575 29.700 0.076 0.000 0.745 134 E HN 0.574 nan 8.360 nan 0.000 0.458 135 M N 0.259 119.858 119.600 -0.001 0.000 2.200 135 M HA -0.062 4.418 4.480 0.000 0.000 0.265 135 M C 2.457 178.736 176.300 -0.034 0.000 1.066 135 M CA 1.154 56.445 55.300 -0.015 0.000 1.127 135 M CB -0.077 32.508 32.600 -0.025 0.000 1.379 135 M HN 0.127 nan 8.290 nan 0.000 0.420 136 A N 0.527 123.312 122.820 -0.059 0.000 1.897 136 A HA -0.171 4.149 4.320 0.000 0.000 0.215 136 A C 2.136 179.740 177.584 0.032 0.000 1.181 136 A CA 1.751 53.776 52.037 -0.020 0.000 0.620 136 A CB -0.566 18.431 19.000 -0.006 0.000 0.821 136 A HN 0.430 nan 8.150 nan 0.000 0.443 137 K N -0.178 120.248 120.400 0.043 0.000 2.097 137 K HA -0.073 4.247 4.320 0.000 0.000 0.206 137 K C 2.041 178.664 176.600 0.038 0.000 1.049 137 K CA 1.217 57.537 56.287 0.054 0.000 0.933 137 K CB -0.306 32.230 32.500 0.060 0.000 0.717 137 K HN 0.352 nan 8.250 nan 0.000 0.442 138 A N 0.752 123.588 122.820 0.027 0.000 1.969 138 A HA -0.009 4.311 4.320 0.000 0.000 0.218 138 A C 2.137 179.732 177.584 0.018 0.000 1.169 138 A CA 1.551 53.601 52.037 0.022 0.000 0.635 138 A CB -0.509 18.502 19.000 0.018 0.000 0.810 138 A HN 0.444 nan 8.150 nan 0.000 0.445 139 A N -1.962 120.867 122.820 0.015 0.000 2.238 139 A HA 0.410 4.730 4.320 0.000 0.000 0.208 139 A C 1.767 179.365 177.584 0.023 0.000 1.177 139 A CA 1.232 53.277 52.037 0.013 0.000 0.804 139 A CB -0.804 18.197 19.000 0.002 0.000 0.823 139 A HN 1.812 nan 8.150 nan 0.000 0.482 140 G N -1.995 106.824 108.800 0.032 0.000 2.176 140 G HA2 -0.173 3.787 3.960 0.000 0.000 0.232 140 G HA3 -0.173 3.787 3.960 0.000 0.000 0.232 140 G C 0.001 174.934 174.900 0.056 0.000 0.986 140 G CA 0.149 45.272 45.100 0.038 0.000 0.643 140 G HN 0.336 nan 8.290 nan 0.000 0.522 141 L N 1.359 122.622 121.223 0.067 0.000 2.464 141 L HA 0.677 5.017 4.340 0.000 0.000 0.264 141 L C 1.201 178.147 176.870 0.128 0.000 1.199 141 L CA 0.672 55.575 54.840 0.104 0.000 0.818 141 L CB 0.653 42.779 42.059 0.112 0.000 1.102 141 L HN 0.519 nan 8.230 nan 0.000 0.473 142 A N 0.488 123.412 122.820 0.173 0.000 2.340 142 A HA 0.654 4.974 4.320 0.000 0.000 0.268 142 A C -0.104 177.606 177.584 0.211 0.000 1.100 142 A CA -0.160 51.968 52.037 0.152 0.000 0.803 142 A CB 0.161 19.233 19.000 0.121 0.000 1.043 142 A HN 0.735 nan 8.150 nan 0.000 0.488 143 T N -0.591 114.060 114.554 0.162 0.000 2.861 143 T HA 0.740 5.090 4.350 0.000 0.000 0.287 143 T C -0.127 174.649 174.700 0.127 0.000 1.003 143 T CA -0.048 62.182 62.100 0.216 0.000 0.977 143 T CB 1.741 70.750 68.868 0.235 0.000 0.996 143 T HN 1.341 nan 8.240 nan 0.000 0.448 144 G N 0.827 109.688 108.800 0.102 0.000 2.563 144 G HA2 0.639 4.599 3.960 0.000 0.000 0.302 144 G HA3 0.639 4.599 3.960 0.000 0.000 0.302 144 G C -1.527 173.389 174.900 0.027 0.000 1.301 144 G CA -0.992 44.119 45.100 0.018 0.000 0.965 144 G HN 0.958 nan 8.290 nan 0.000 0.480 145 N N -0.215 118.505 118.700 0.034 0.000 2.571 145 N HA 0.408 5.148 4.740 0.000 0.000 0.286 145 N C -1.545 173.990 175.510 0.041 0.000 1.138 145 N CA -0.469 52.614 53.050 0.056 0.000 0.859 145 N CB 2.280 40.826 38.487 0.098 0.000 1.414 145 N HN 0.514 nan 8.380 nan 0.000 0.529 146 V N 1.751 121.680 119.914 0.024 0.000 2.823 146 V HA 0.903 5.023 4.120 0.000 0.000 0.312 146 V C -1.031 175.087 176.094 0.040 0.000 1.072 146 V CA -0.128 62.191 62.300 0.031 0.000 0.937 146 V CB 1.846 33.671 31.823 0.004 0.000 1.013 146 V HN 0.583 nan 8.190 nan 0.000 0.430 147 S N 2.390 118.124 115.700 0.057 0.000 2.565 147 S HA 0.495 4.965 4.470 0.000 0.000 0.269 147 S C 0.394 175.024 174.600 0.051 0.000 1.153 147 S CA 0.176 58.412 58.200 0.060 0.000 0.835 147 S CB 1.881 65.145 63.200 0.107 0.000 1.122 147 S HN 1.592 nan 8.310 nan 0.000 0.462 148 T N 0.438 115.006 114.554 0.022 0.000 3.107 148 T HA 0.593 4.943 4.350 0.000 0.000 0.249 148 T C 0.733 175.439 174.700 0.009 0.000 1.096 148 T CA 0.411 62.516 62.100 0.008 0.000 1.012 148 T CB -0.031 68.820 68.868 -0.029 0.000 0.977 148 T HN 0.870 nan 8.240 nan 0.000 0.527 149 A N 1.190 124.016 122.820 0.010 0.000 2.326 149 A HA 0.643 4.963 4.320 0.000 0.000 0.303 149 A C -0.140 177.468 177.584 0.040 0.000 1.164 149 A CA -0.982 51.040 52.037 -0.026 0.000 0.929 149 A CB 0.604 19.493 19.000 -0.185 0.000 1.363 149 A HN 0.472 nan 8.150 nan 0.000 0.498 150 E N -0.201 120.027 120.200 0.048 0.000 2.415 150 E HA 0.066 4.416 4.350 0.000 0.000 0.262 150 E C 0.209 176.850 176.600 0.068 0.000 1.038 150 E CA -0.517 55.924 56.400 0.069 0.000 0.921 150 E CB 0.327 30.079 29.700 0.086 0.000 0.950 150 E HN 0.399 nan 8.360 nan 0.000 0.438 151 L N 2.435 123.684 121.223 0.042 0.000 2.376 151 L HA -0.135 4.205 4.340 0.000 0.000 0.219 151 L C 1.742 178.559 176.870 -0.088 0.000 1.133 151 L CA 1.584 56.440 54.840 0.027 0.000 0.816 151 L CB -0.836 41.264 42.059 0.069 0.000 0.933 151 L HN 0.539 nan 8.230 nan 0.000 0.449 152 Q N -1.875 117.766 119.800 -0.265 0.000 2.472 152 Q HA -0.058 4.282 4.340 0.000 0.000 0.208 152 Q C 0.531 176.194 176.000 -0.561 0.000 0.958 152 Q CA 0.120 55.555 55.803 -0.614 0.000 0.932 152 Q CB -0.417 27.520 28.738 -1.335 0.000 1.007 152 Q HN 0.451 nan 8.270 nan 0.000 0.508 153 H N -0.450 118.433 119.070 -0.310 0.000 2.790 153 H HA 0.296 4.852 4.556 0.000 0.000 0.358 153 H C 1.167 176.474 175.328 -0.035 0.000 1.103 153 H CA 0.289 56.290 56.048 -0.079 0.000 1.426 153 H CB 0.860 30.631 29.762 0.015 0.000 1.424 153 H HN 0.072 nan 8.280 nan 0.000 0.599 154 A N 3.426 125.768 122.820 -0.796 0.000 1.896 154 A HA -0.302 4.018 4.320 0.000 0.000 0.220 154 A C 2.315 179.645 177.584 -0.425 0.000 1.206 154 A CA 2.659 54.379 52.037 -0.528 0.000 0.647 154 A CB -1.434 17.350 19.000 -0.359 0.000 0.828 154 A HN 0.869 nan 8.150 nan 0.000 0.455 155 T N 0.228 114.518 114.554 -0.440 0.000 2.643 155 T HA -0.081 4.269 4.350 0.000 0.000 0.264 155 T C -0.125 174.584 174.700 0.015 0.000 1.045 155 T CA 1.742 63.811 62.100 -0.051 0.000 1.155 155 T CB -1.183 67.812 68.868 0.212 0.000 0.863 155 T HN 0.541 nan 8.240 nan 0.000 0.420 156 P HA 0.089 nan 4.420 nan 0.000 0.219 156 P C 1.409 178.700 177.300 -0.015 0.000 1.150 156 P CA 1.136 64.269 63.100 0.056 0.000 0.814 156 P CB -0.184 31.566 31.700 0.083 0.000 0.787 157 A N 0.916 123.678 122.820 -0.097 0.000 1.972 157 A HA -0.048 4.272 4.320 0.000 0.000 0.219 157 A C 2.459 179.947 177.584 -0.160 0.000 1.169 157 A CA 1.907 53.863 52.037 -0.135 0.000 0.635 157 A CB -1.526 17.364 19.000 -0.183 0.000 0.810 157 A HN 0.215 nan 8.150 nan 0.000 0.446 158 A N -0.433 122.276 122.820 -0.185 0.000 2.076 158 A HA -0.022 4.298 4.320 0.000 0.000 0.220 158 A C 2.010 179.467 177.584 -0.211 0.000 1.160 158 A CA 1.411 53.301 52.037 -0.245 0.000 0.653 158 A CB -0.493 18.316 19.000 -0.317 0.000 0.801 158 A HN 0.502 nan 8.150 nan 0.000 0.455 159 L N -0.822 120.346 121.223 -0.092 0.000 2.341 159 L HA -0.027 4.314 4.340 0.000 0.000 0.214 159 L C 1.949 178.793 176.870 -0.044 0.000 1.115 159 L CA 1.050 55.879 54.840 -0.018 0.000 0.820 159 L CB 0.123 42.257 42.059 0.124 0.000 0.944 159 L HN 0.438 nan 8.230 nan 0.000 0.452 160 V N -5.216 114.649 119.914 -0.081 0.000 3.502 160 V HA 0.544 4.664 4.120 0.000 0.000 0.288 160 V C 0.536 176.569 176.094 -0.102 0.000 1.461 160 V CA -0.011 62.259 62.300 -0.050 0.000 1.029 160 V CB 0.195 32.019 31.823 0.001 0.000 0.843 160 V HN 0.079 nan 8.190 nan 0.000 0.438 161 A N 0.040 122.722 122.820 -0.230 0.000 2.380 161 A HA 0.892 5.212 4.320 0.000 0.000 0.315 161 A C -1.291 176.023 177.584 -0.449 0.000 1.101 161 A CA -0.583 51.329 52.037 -0.209 0.000 0.771 161 A CB 1.068 19.990 19.000 -0.131 0.000 1.287 161 A HN 0.623 nan 8.150 nan 0.000 0.436 162 H N -0.212 118.833 119.070 -0.043 0.000 2.953 162 H HA 0.565 5.121 4.556 0.000 0.000 0.290 162 H C -0.938 174.373 175.328 -0.029 0.000 1.113 162 H CA -0.240 55.783 56.048 -0.041 0.000 1.454 162 H CB 1.433 31.176 29.762 -0.032 0.000 1.525 162 H HN 0.389 nan 8.280 nan 0.000 0.505 163 V N 1.747 121.675 119.914 0.024 0.000 2.876 163 V HA 0.161 4.281 4.120 0.000 0.000 0.312 163 V C 1.141 177.250 176.094 0.024 0.000 1.085 163 V CA -0.491 61.824 62.300 0.023 0.000 0.945 163 V CB 2.402 34.224 31.823 -0.002 0.000 1.017 163 V HN 0.940 nan 8.190 nan 0.000 0.428 164 T N -1.252 113.340 114.554 0.062 0.000 3.067 164 T HA 0.075 4.426 4.350 0.000 0.000 0.261 164 T C 0.692 175.467 174.700 0.125 0.000 1.110 164 T CA 0.761 62.938 62.100 0.127 0.000 1.113 164 T CB 0.159 69.112 68.868 0.141 0.000 0.917 164 T HN 0.539 nan 8.240 nan 0.000 0.499 165 S N 0.825 116.561 115.700 0.060 0.000 2.614 165 S HA 0.384 4.855 4.470 0.000 0.000 0.288 165 S C 0.958 175.572 174.600 0.023 0.000 1.137 165 S CA -1.067 57.161 58.200 0.047 0.000 0.992 165 S CB 1.371 64.602 63.200 0.052 0.000 1.026 165 S HN 0.494 nan 8.310 nan 0.000 0.486 166 R N 3.566 124.069 120.500 0.006 0.000 2.303 166 R HA 0.032 4.372 4.340 0.000 0.000 0.225 166 R C 0.834 177.213 176.300 0.131 0.000 1.114 166 R CA 1.033 57.155 56.100 0.036 0.000 1.007 166 R CB -0.333 29.973 30.300 0.010 0.000 0.861 166 R HN 0.459 nan 8.270 nan 0.000 0.471 167 K N 0.448 120.884 120.400 0.059 0.000 2.487 167 K HA 0.073 4.393 4.320 0.000 0.000 0.192 167 K C 0.066 176.686 176.600 0.033 0.000 1.027 167 K CA 0.201 56.479 56.287 -0.014 0.000 1.054 167 K CB 0.335 32.794 32.500 -0.068 0.000 0.824 167 K HN 0.167 nan 8.250 nan 0.000 0.510 168 c N 2.475 121.141 118.600 0.111 0.000 2.861 168 c HA 0.157 4.727 4.570 0.000 0.000 0.542 168 c C 1.426 175.625 174.090 0.181 0.000 1.074 168 c CA -0.900 55.490 56.329 0.102 0.000 1.232 168 c CB -2.253 40.288 42.510 0.052 0.000 1.433 168 c HN 0.354 nan 8.230 nan 0.000 0.606 169 Y N 1.839 122.109 120.300 -0.051 0.000 2.049 169 Y HA 0.067 4.617 4.550 0.000 0.000 0.277 169 Y C 1.922 177.756 175.900 -0.110 0.000 1.143 169 Y CA 1.781 59.838 58.100 -0.072 0.000 1.115 169 Y CB -0.830 37.597 38.460 -0.055 0.000 0.975 169 Y HN 0.520 nan 8.280 nan 0.000 0.487 170 G N -2.751 106.100 108.800 0.084 0.000 3.140 170 G HA2 0.375 4.335 3.960 0.000 0.000 0.271 170 G HA3 0.375 4.335 3.960 0.000 0.000 0.271 170 G C -2.095 172.797 174.900 -0.013 0.000 1.370 170 G CA -1.065 44.020 45.100 -0.026 0.000 1.014 170 G HN -0.144 nan 8.290 nan 0.000 0.541 171 P HA -0.182 nan 4.420 nan 0.000 0.215 171 P C 2.379 179.677 177.300 -0.003 0.000 1.163 171 P CA 2.853 65.947 63.100 -0.011 0.000 0.894 171 P CB 0.065 31.759 31.700 -0.010 0.000 0.791 172 S N -0.658 115.040 115.700 -0.003 0.000 2.368 172 S HA -0.136 4.334 4.470 0.000 0.000 0.225 172 S C 2.117 176.713 174.600 -0.006 0.000 1.030 172 S CA 1.339 59.536 58.200 -0.004 0.000 0.999 172 S CB -1.519 61.678 63.200 -0.006 0.000 0.844 172 S HN 0.141 nan 8.310 nan 0.000 0.459 173 A N 1.461 124.278 122.820 -0.005 0.000 1.970 173 A HA 0.092 4.412 4.320 0.000 0.000 0.216 173 A C 2.349 179.932 177.584 -0.001 0.000 1.170 173 A CA 1.577 53.606 52.037 -0.012 0.000 0.645 173 A CB -1.305 17.680 19.000 -0.024 0.000 0.816 173 A HN 0.545 nan 8.150 nan 0.000 0.447 174 T N 0.031 114.590 114.554 0.008 0.000 2.821 174 T HA -0.084 4.266 4.350 0.000 0.000 0.267 174 T C 2.223 176.927 174.700 0.007 0.000 1.046 174 T CA 1.583 63.690 62.100 0.012 0.000 1.139 174 T CB -0.225 68.650 68.868 0.012 0.000 0.871 174 T HN 0.452 nan 8.240 nan 0.000 0.454 175 S N 1.874 117.577 115.700 0.004 0.000 2.368 175 S HA -0.183 4.287 4.470 0.000 0.000 0.225 175 S C 2.313 176.913 174.600 0.000 0.000 1.030 175 S CA 1.467 59.668 58.200 0.003 0.000 0.999 175 S CB -0.315 62.886 63.200 0.001 0.000 0.844 175 S HN 0.784 nan 8.310 nan 0.000 0.459 176 Q N 0.465 120.263 119.800 -0.003 0.000 2.212 176 Q HA 0.131 4.471 4.340 0.000 0.000 0.199 176 Q C 1.484 177.482 176.000 -0.005 0.000 0.950 176 Q CA 0.870 56.670 55.803 -0.006 0.000 0.863 176 Q CB -0.158 28.574 28.738 -0.011 0.000 0.944 176 Q HN 0.318 nan 8.270 nan 0.000 0.465 177 K N -0.527 119.872 120.400 -0.002 0.000 2.370 177 K HA 0.235 4.555 4.320 0.000 0.000 0.194 177 K C -0.007 176.600 176.600 0.012 0.000 1.070 177 K CA 0.212 56.500 56.287 0.002 0.000 0.998 177 K CB 1.117 33.616 32.500 -0.003 0.000 0.911 177 K HN 0.068 nan 8.250 nan 0.000 0.533 178 c N 2.412 121.021 118.600 0.015 0.000 3.401 178 c HA 0.240 4.810 4.570 0.000 0.000 0.204 178 c C -1.672 172.428 174.090 0.017 0.000 1.522 178 c CA -1.323 55.019 56.329 0.022 0.000 1.409 178 c CB 0.499 43.025 42.510 0.028 0.000 1.967 178 c HN 0.273 nan 8.230 nan 0.000 0.496 179 P HA -0.114 nan 4.420 nan 0.000 0.218 179 P C 1.543 178.849 177.300 0.010 0.000 1.148 179 P CA 1.800 64.905 63.100 0.009 0.000 0.822 179 P CB 0.221 31.924 31.700 0.005 0.000 0.784 180 G N -0.550 108.258 108.800 0.013 0.000 2.598 180 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 180 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 180 G C 1.258 176.167 174.900 0.015 0.000 1.131 180 G CA 0.414 45.521 45.100 0.012 0.000 0.785 180 G HN 0.355 nan 8.290 nan 0.000 0.539 181 N N -0.150 118.561 118.700 0.019 0.000 2.294 181 N HA 0.306 5.046 4.740 0.000 0.000 0.186 181 N C 1.018 176.539 175.510 0.018 0.000 1.107 181 N CA 0.077 53.140 53.050 0.022 0.000 0.884 181 N CB 0.455 38.959 38.487 0.028 0.000 1.030 181 N HN 0.240 nan 8.380 nan 0.000 0.482 182 A N 0.938 123.767 122.820 0.015 0.000 2.566 182 A HA -0.030 4.290 4.320 0.000 0.000 0.245 182 A C 1.288 178.881 177.584 0.015 0.000 1.056 182 A CA -0.090 51.955 52.037 0.013 0.000 0.757 182 A CB 0.031 19.037 19.000 0.010 0.000 0.979 182 A HN 0.292 nan 8.150 nan 0.000 0.508 183 L N 2.421 123.655 121.223 0.019 0.000 2.043 183 L HA -0.201 4.139 4.340 0.000 0.000 0.212 183 L C 2.252 179.135 176.870 0.021 0.000 1.075 183 L CA 2.715 57.570 54.840 0.026 0.000 0.752 183 L CB -0.577 41.504 42.059 0.036 0.000 0.891 183 L HN 0.867 nan 8.230 nan 0.000 0.432 184 E N -0.666 119.544 120.200 0.017 0.000 2.118 184 E HA -0.226 4.124 4.350 0.000 0.000 0.195 184 E C 1.736 178.341 176.600 0.008 0.000 0.992 184 E CA 1.208 57.615 56.400 0.012 0.000 0.804 184 E CB -0.257 29.448 29.700 0.009 0.000 0.741 184 E HN 0.232 nan 8.360 nan 0.000 0.458 185 K N -0.474 119.931 120.400 0.008 0.000 2.505 185 K HA 0.194 4.514 4.320 0.000 0.000 0.192 185 K C 0.838 177.441 176.600 0.005 0.000 1.025 185 K CA 0.647 56.938 56.287 0.006 0.000 1.086 185 K CB 0.167 32.670 32.500 0.005 0.000 0.840 185 K HN 0.291 nan 8.250 nan 0.000 0.514 186 G N -0.599 108.205 108.800 0.008 0.000 2.157 186 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 186 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 186 G C 0.482 175.387 174.900 0.009 0.000 0.979 186 G CA -0.164 44.940 45.100 0.007 0.000 0.650 186 G HN 0.556 nan 8.290 nan 0.000 0.529 187 G N -0.749 108.058 108.800 0.012 0.000 2.562 187 G HA2 0.532 4.492 3.960 0.000 0.000 0.275 187 G HA3 0.532 4.492 3.960 0.000 0.000 0.275 187 G C 0.857 175.769 174.900 0.020 0.000 1.196 187 G CA 0.082 45.191 45.100 0.014 0.000 0.908 187 G HN 0.301 nan 8.290 nan 0.000 0.524 188 K N -0.215 120.199 120.400 0.022 0.000 2.362 188 K HA 0.215 4.535 4.320 0.000 0.000 0.200 188 K C 1.228 177.849 176.600 0.034 0.000 1.046 188 K CA 0.818 57.123 56.287 0.031 0.000 0.952 188 K CB -0.101 32.419 32.500 0.033 0.000 0.753 188 K HN 0.931 nan 8.250 nan 0.000 0.466 189 G N 0.659 109.475 108.800 0.026 0.000 2.462 189 G HA2 -0.178 3.782 3.960 0.000 0.000 0.685 189 G HA3 -0.178 3.782 3.960 0.000 0.000 0.685 189 G C -0.346 174.556 174.900 0.004 0.000 1.295 189 G CA -0.494 44.616 45.100 0.017 0.000 0.941 189 G HN 0.180 nan 8.290 nan 0.000 0.554 190 S N -0.974 114.717 115.700 -0.014 0.000 2.617 190 S HA 0.515 4.985 4.470 0.000 0.000 0.255 190 S C 1.811 176.381 174.600 -0.051 0.000 1.318 190 S CA 0.197 58.382 58.200 -0.025 0.000 0.978 190 S CB 0.726 63.902 63.200 -0.040 0.000 0.961 190 S HN 0.889 nan 8.310 nan 0.000 0.582 191 I N 0.844 121.375 120.570 -0.066 0.000 2.179 191 I HA -0.187 3.983 4.170 0.000 0.000 0.242 191 I C 2.726 178.746 176.117 -0.162 0.000 1.088 191 I CA 1.643 62.877 61.300 -0.110 0.000 1.357 191 I CB -0.908 37.004 38.000 -0.146 0.000 1.051 191 I HN 0.736 nan 8.210 nan 0.000 0.409 192 T N -0.074 114.340 114.554 -0.233 0.000 2.788 192 T HA -0.184 4.166 4.350 0.000 0.000 0.268 192 T C 1.724 176.253 174.700 -0.285 0.000 1.044 192 T CA 1.366 63.245 62.100 -0.368 0.000 1.139 192 T CB -0.265 68.239 68.868 -0.605 0.000 0.867 192 T HN 0.413 nan 8.240 nan 0.000 0.454 193 E N 0.989 121.075 120.200 -0.190 0.000 2.072 193 E HA -0.103 4.247 4.350 0.000 0.000 0.191 193 E C 2.538 179.092 176.600 -0.076 0.000 0.985 193 E CA 0.811 57.136 56.400 -0.125 0.000 0.801 193 E CB -0.084 29.578 29.700 -0.064 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 Q N 0.447 120.215 119.800 -0.053 0.000 2.167 194 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 194 Q C 2.378 178.370 176.000 -0.013 0.000 0.970 194 Q CA 0.673 56.471 55.803 -0.010 0.000 0.855 194 Q CB -0.052 28.692 28.738 0.010 0.000 0.911 194 Q HN 0.323 nan 8.270 nan 0.000 0.438 195 L N 0.292 121.483 121.223 -0.052 0.000 2.027 195 L HA -0.195 4.145 4.340 0.000 0.000 0.206 195 L C 1.978 178.844 176.870 -0.007 0.000 1.074 195 L CA 0.851 55.674 54.840 -0.029 0.000 0.745 195 L CB -0.110 41.917 42.059 -0.054 0.000 0.898 195 L HN 0.191 nan 8.230 nan 0.000 0.433 196 L N 0.420 121.600 121.223 -0.072 0.000 2.131 196 L HA -0.204 4.136 4.340 0.000 0.000 0.210 196 L C 2.349 179.247 176.870 0.047 0.000 1.092 196 L CA 1.521 56.304 54.840 -0.095 0.000 0.759 196 L CB -1.331 40.606 42.059 -0.203 0.000 0.903 196 L HN 0.388 nan 8.230 nan 0.000 0.435 197 N N -0.670 118.043 118.700 0.021 0.000 2.207 197 N HA -0.059 4.681 4.740 0.000 0.000 0.182 197 N C 1.834 177.395 175.510 0.084 0.000 1.020 197 N CA 1.248 54.331 53.050 0.054 0.000 0.858 197 N CB -0.021 38.497 38.487 0.051 0.000 0.991 197 N HN 0.316 nan 8.380 nan 0.000 0.427 198 A N 1.104 123.974 122.820 0.083 0.000 1.948 198 A HA -0.152 4.168 4.320 0.000 0.000 0.220 198 A C 1.078 178.725 177.584 0.104 0.000 1.177 198 A CA 1.026 53.116 52.037 0.089 0.000 0.636 198 A CB -0.527 18.522 19.000 0.081 0.000 0.815 198 A HN 0.460 nan 8.150 nan 0.000 0.449 199 R N -1.787 118.809 120.500 0.160 0.000 3.205 199 R HA -0.169 4.171 4.340 0.000 0.000 0.249 199 R C 0.101 176.458 176.300 0.094 0.000 0.937 199 R CA 0.114 56.306 56.100 0.153 0.000 0.641 199 R CB -1.927 28.396 30.300 0.039 0.000 1.114 199 R HN 0.889 nan 8.270 nan 0.000 0.451 200 A N 0.884 123.784 122.820 0.134 0.000 2.386 200 A HA 0.119 4.439 4.320 0.000 0.000 0.248 200 A C 1.105 178.735 177.584 0.077 0.000 1.082 200 A CA 0.003 52.104 52.037 0.108 0.000 0.789 200 A CB 0.327 19.402 19.000 0.125 0.000 1.025 200 A HN 0.552 nan 8.150 nan 0.000 0.490 201 D N -0.026 120.402 120.400 0.047 0.000 2.117 201 D HA -0.061 4.579 4.640 0.000 0.000 0.197 201 D C 0.117 176.424 176.300 0.011 0.000 0.987 201 D CA 1.652 55.656 54.000 0.006 0.000 0.829 201 D CB -0.005 40.792 40.800 -0.003 0.000 0.961 201 D HN 0.230 nan 8.370 nan 0.000 0.460 202 V N 0.710 120.639 119.914 0.023 0.000 2.525 202 V HA 0.299 4.419 4.120 0.000 0.000 0.299 202 V C -0.362 175.757 176.094 0.043 0.000 1.034 202 V CA -0.498 61.812 62.300 0.017 0.000 0.863 202 V CB 2.181 33.984 31.823 -0.034 0.000 0.999 202 V HN -0.129 nan 8.190 nan 0.000 0.423 203 T N 6.661 121.247 114.554 0.053 0.000 2.965 203 T HA 0.688 5.038 4.350 0.000 0.000 0.306 203 T C -0.734 173.981 174.700 0.025 0.000 0.991 203 T CA -0.305 61.824 62.100 0.048 0.000 1.001 203 T CB 0.821 69.724 68.868 0.058 0.000 0.984 203 T HN 0.389 nan 8.240 nan 0.000 0.446 204 L N 2.507 123.766 121.223 0.059 0.000 2.408 204 L HA 0.942 5.282 4.340 0.000 0.000 0.268 204 L C 0.567 177.526 176.870 0.148 0.000 0.986 204 L CA -0.665 54.256 54.840 0.134 0.000 0.820 204 L CB 2.158 44.371 42.059 0.257 0.000 1.303 204 L HN 0.877 nan 8.230 nan 0.000 0.411 205 G N 1.016 109.911 108.800 0.160 0.000 2.392 205 G HA2 0.505 4.465 3.960 0.000 0.000 0.260 205 G HA3 0.505 4.465 3.960 0.000 0.000 0.260 205 G C -1.015 173.952 174.900 0.112 0.000 1.226 205 G CA 0.079 45.276 45.100 0.160 0.000 0.913 205 G HN 0.818 nan 8.290 nan 0.000 0.483 206 G N -2.154 106.693 108.800 0.078 0.000 2.990 206 G HA2 0.642 4.602 3.960 0.000 0.000 0.208 206 G HA3 0.642 4.602 3.960 0.000 0.000 0.208 206 G C 0.939 175.865 174.900 0.043 0.000 1.334 206 G CA 0.410 45.540 45.100 0.051 0.000 1.024 206 G HN 2.344 nan 8.290 nan 0.000 0.574 207 G N -1.715 107.127 108.800 0.069 0.000 2.248 207 G HA2 0.169 4.130 3.960 0.000 0.000 0.263 207 G HA3 0.169 4.130 3.960 0.000 0.000 0.263 207 G C 0.986 176.013 174.900 0.213 0.000 1.082 207 G CA 0.940 46.114 45.100 0.123 0.000 0.863 207 G HN 1.581 nan 8.290 nan 0.000 0.495 208 A N 0.126 123.011 122.820 0.107 0.000 2.014 208 A HA 0.162 4.482 4.320 0.000 0.000 0.218 208 A C 2.173 179.878 177.584 0.201 0.000 1.163 208 A CA 2.134 54.220 52.037 0.081 0.000 0.652 208 A CB -0.249 18.715 19.000 -0.061 0.000 0.808 208 A HN 1.045 nan 8.150 nan 0.000 0.449 209 K N -0.409 120.078 120.400 0.145 0.000 2.152 209 K HA -0.142 4.178 4.320 0.000 0.000 0.206 209 K C 1.393 178.065 176.600 0.121 0.000 1.048 209 K CA 1.970 58.328 56.287 0.117 0.000 0.933 209 K CB -0.535 32.017 32.500 0.087 0.000 0.721 209 K HN 0.277 nan 8.250 nan 0.000 0.447 210 T N 0.439 115.071 114.554 0.130 0.000 3.035 210 T HA 0.009 4.359 4.350 0.000 0.000 0.268 210 T C 0.924 175.573 174.700 -0.085 0.000 1.109 210 T CA 0.676 62.785 62.100 0.014 0.000 1.119 210 T CB -0.178 68.661 68.868 -0.048 0.000 0.900 210 T HN 0.195 nan 8.240 nan 0.000 0.503 211 F N 1.229 121.155 119.950 -0.041 0.000 2.748 211 F HA 0.271 4.798 4.527 0.000 0.000 0.299 211 F C 2.190 177.963 175.800 -0.045 0.000 1.154 211 F CA -0.082 57.879 58.000 -0.065 0.000 1.446 211 F CB -0.181 38.760 39.000 -0.099 0.000 1.112 211 F HN 0.122 nan 8.300 nan 0.000 0.584 212 A N -0.763 122.129 122.820 0.120 0.000 2.251 212 A HA 0.083 4.403 4.320 0.000 0.000 0.209 212 A C 0.780 178.386 177.584 0.037 0.000 1.187 212 A CA -0.006 52.073 52.037 0.070 0.000 0.823 212 A CB -0.466 18.569 19.000 0.058 0.000 0.846 212 A HN 0.229 nan 8.150 nan 0.000 0.486 213 E N 0.761 120.970 120.200 0.014 0.000 2.283 213 E HA 0.368 4.718 4.350 0.000 0.000 0.271 213 E C -0.236 176.366 176.600 0.003 0.000 1.031 213 E CA -0.239 56.161 56.400 0.000 0.000 0.868 213 E CB 1.071 30.759 29.700 -0.022 0.000 1.094 213 E HN 0.385 nan 8.360 nan 0.000 0.401 214 T N -1.402 113.159 114.554 0.012 0.000 2.867 214 T HA 0.592 4.942 4.350 0.000 0.000 0.282 214 T C 0.083 174.799 174.700 0.026 0.000 1.000 214 T CA -1.054 61.062 62.100 0.027 0.000 1.042 214 T CB 1.542 70.430 68.868 0.033 0.000 0.973 214 T HN 0.467 nan 8.240 nan 0.000 0.465 215 A N 2.368 125.217 122.820 0.047 0.000 2.462 215 A HA 0.459 4.779 4.320 0.000 0.000 0.243 215 A C 1.555 179.168 177.584 0.049 0.000 1.076 215 A CA -0.068 52.002 52.037 0.055 0.000 0.773 215 A CB -0.154 18.912 19.000 0.110 0.000 1.010 215 A HN 1.125 nan 8.150 nan 0.000 0.493 216 T N -1.005 113.571 114.554 0.036 0.000 3.081 216 T HA 0.511 4.861 4.350 0.000 0.000 0.255 216 T C 0.581 175.297 174.700 0.027 0.000 1.113 216 T CA 0.784 62.900 62.100 0.027 0.000 1.082 216 T CB -0.207 68.672 68.868 0.018 0.000 0.939 216 T HN 1.665 nan 8.240 nan 0.000 0.506 217 A N -0.514 122.328 122.820 0.037 0.000 2.515 217 A HA 0.823 5.143 4.320 0.000 0.000 0.299 217 A C 0.373 177.982 177.584 0.041 0.000 1.179 217 A CA -0.261 51.792 52.037 0.028 0.000 0.656 217 A CB 0.637 19.649 19.000 0.021 0.000 1.306 217 A HN 1.441 nan 8.150 nan 0.000 0.459 218 G N -0.663 108.145 108.800 0.013 0.000 2.741 218 G HA2 -0.073 3.887 3.960 0.000 0.000 0.222 218 G HA3 -0.073 3.887 3.960 0.000 0.000 0.222 218 G C 0.544 175.389 174.900 -0.091 0.000 1.364 218 G CA 0.932 46.028 45.100 -0.007 0.000 0.866 218 G HN 1.447 nan 8.290 nan 0.000 0.555 219 E N -0.962 119.084 120.200 -0.257 0.000 2.118 219 E HA -0.081 4.269 4.350 0.000 0.000 0.195 219 E C 1.300 177.546 176.600 -0.591 0.000 0.992 219 E CA 1.797 57.848 56.400 -0.582 0.000 0.804 219 E CB -0.072 28.965 29.700 -1.105 0.000 0.741 219 E HN 0.538 nan 8.360 nan 0.000 0.458 220 W N 2.537 123.844 121.300 0.013 0.000 3.194 220 W HA 0.128 4.788 4.660 0.000 0.000 0.408 220 W C -0.124 176.400 176.519 0.009 0.000 1.072 220 W CA -0.498 56.856 57.345 0.014 0.000 1.953 220 W CB -0.414 29.058 29.460 0.020 0.000 1.091 220 W HN 0.180 nan 8.180 nan 0.000 0.699 221 Q N -0.351 119.517 119.800 0.114 0.000 2.386 221 Q HA 0.328 4.668 4.340 0.000 0.000 0.282 221 Q C 1.285 177.328 176.000 0.071 0.000 1.050 221 Q CA 1.295 57.147 55.803 0.081 0.000 0.918 221 Q CB 0.663 29.421 28.738 0.033 0.000 1.266 221 Q HN 0.234 nan 8.270 nan 0.000 0.423 222 G N 1.647 110.484 108.800 0.062 0.000 2.304 222 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 222 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 222 G C 0.079 175.018 174.900 0.065 0.000 1.014 222 G CA 0.475 45.605 45.100 0.051 0.000 0.619 222 G HN 0.636 nan 8.290 nan 0.000 0.525 223 K N 2.301 122.760 120.400 0.099 0.000 2.201 223 K HA 0.500 4.820 4.320 0.000 0.000 0.278 223 K C 1.308 177.965 176.600 0.094 0.000 1.027 223 K CA 0.259 56.613 56.287 0.112 0.000 0.909 223 K CB 0.644 33.255 32.500 0.185 0.000 1.062 223 K HN 0.398 nan 8.250 nan 0.000 0.465 224 T N 0.646 115.241 114.554 0.067 0.000 2.791 224 T HA -0.034 4.316 4.350 0.000 0.000 0.323 224 T C 1.294 176.022 174.700 0.046 0.000 1.082 224 T CA -0.508 61.623 62.100 0.051 0.000 1.084 224 T CB 0.381 69.279 68.868 0.051 0.000 0.992 224 T HN 0.358 nan 8.240 nan 0.000 0.547 225 L N 0.370 121.610 121.223 0.027 0.000 2.201 225 L HA 0.175 4.515 4.340 0.000 0.000 0.212 225 L C 2.877 179.811 176.870 0.106 0.000 1.105 225 L CA 1.458 56.297 54.840 -0.003 0.000 0.775 225 L CB -1.256 40.718 42.059 -0.141 0.000 0.913 225 L HN 0.788 nan 8.230 nan 0.000 0.440 226 R N -0.424 120.168 120.500 0.153 0.000 2.090 226 R HA -0.105 4.235 4.340 0.000 0.000 0.228 226 R C 2.092 178.400 176.300 0.013 0.000 1.110 226 R CA 1.088 57.245 56.100 0.094 0.000 0.973 226 R CB 0.067 30.401 30.300 0.056 0.000 0.869 226 R HN 0.388 nan 8.270 nan 0.000 0.440 227 E N 0.134 120.351 120.200 0.028 0.000 2.072 227 E HA -0.233 4.117 4.350 0.000 0.000 0.191 227 E C 1.815 178.423 176.600 0.014 0.000 0.985 227 E CA 1.323 57.743 56.400 0.032 0.000 0.801 227 E CB -0.014 29.722 29.700 0.061 0.000 0.750 227 E HN 0.430 nan 8.360 nan 0.000 0.452 228 E N 0.940 121.119 120.200 -0.034 0.000 2.085 228 E HA -0.247 4.103 4.350 0.000 0.000 0.194 228 E C 2.059 178.498 176.600 -0.268 0.000 0.994 228 E CA 1.111 57.368 56.400 -0.239 0.000 0.801 228 E CB -0.097 29.387 29.700 -0.359 0.000 0.743 228 E HN 0.207 nan 8.360 nan 0.000 0.453 229 A N 1.274 123.994 122.820 -0.166 0.000 1.892 229 A HA -0.283 4.037 4.320 0.000 0.000 0.218 229 A C 1.992 179.609 177.584 0.055 0.000 1.188 229 A CA 2.003 53.958 52.037 -0.138 0.000 0.631 229 A CB -0.692 18.167 19.000 -0.235 0.000 0.822 229 A HN 0.424 nan 8.150 nan 0.000 0.447 230 E N -0.459 119.751 120.200 0.016 0.000 2.051 230 E HA -0.118 4.232 4.350 0.000 0.000 0.192 230 E C 2.326 178.966 176.600 0.066 0.000 0.991 230 E CA 0.948 57.377 56.400 0.048 0.000 0.799 230 E CB -0.334 29.381 29.700 0.025 0.000 0.748 230 E HN 0.621 nan 8.360 nan 0.000 0.449 231 A N 1.543 124.404 122.820 0.067 0.000 2.024 231 A HA -0.162 4.158 4.320 0.000 0.000 0.220 231 A C 1.925 179.597 177.584 0.146 0.000 1.164 231 A CA 1.072 53.193 52.037 0.140 0.000 0.643 231 A CB -0.297 18.862 19.000 0.265 0.000 0.806 231 A HN 0.061 nan 8.150 nan 0.000 0.451 232 R N -1.315 119.223 120.500 0.063 0.000 2.310 232 R HA 0.157 4.497 4.340 0.000 0.000 0.202 232 R C 1.103 177.423 176.300 0.034 0.000 0.933 232 R CA 0.651 56.789 56.100 0.064 0.000 1.054 232 R CB -0.153 30.135 30.300 -0.020 0.000 0.985 232 R HN 0.749 nan 8.270 nan 0.000 0.489 233 G N 0.704 109.530 108.800 0.044 0.000 2.132 233 G HA2 -0.289 3.671 3.960 0.000 0.000 0.234 233 G HA3 -0.289 3.671 3.960 0.000 0.000 0.234 233 G C -0.295 174.561 174.900 -0.074 0.000 0.989 233 G CA -0.302 44.784 45.100 -0.023 0.000 0.676 233 G HN 0.291 nan 8.290 nan 0.000 0.522 234 Y N 0.917 121.188 120.300 -0.049 0.000 2.309 234 Y HA 0.472 5.022 4.550 0.000 0.000 0.327 234 Y C 1.236 177.099 175.900 -0.062 0.000 1.172 234 Y CA -0.000 58.064 58.100 -0.060 0.000 1.280 234 Y CB 0.809 39.220 38.460 -0.081 0.000 1.234 234 Y HN 0.260 nan 8.280 nan 0.000 0.512 235 Q N 3.361 123.212 119.800 0.085 0.000 2.322 235 Q HA 0.347 4.687 4.340 0.000 0.000 0.256 235 Q C -1.421 174.583 176.000 0.007 0.000 0.960 235 Q CA -0.671 55.148 55.803 0.027 0.000 0.934 235 Q CB 0.826 29.566 28.738 0.003 0.000 1.200 235 Q HN 0.388 nan 8.270 nan 0.000 0.435 236 L N 3.417 124.619 121.223 -0.036 0.000 2.282 236 L HA 0.426 4.766 4.340 0.000 0.000 0.288 236 L C -0.396 176.408 176.870 -0.111 0.000 1.033 236 L CA -0.527 54.245 54.840 -0.114 0.000 0.807 236 L CB 1.588 43.554 42.059 -0.154 0.000 1.209 236 L HN 0.416 nan 8.230 nan 0.000 0.423 237 V N -0.058 119.764 119.914 -0.154 0.000 2.604 237 V HA 0.791 4.911 4.120 0.000 0.000 0.305 237 V C 0.245 176.209 176.094 -0.217 0.000 1.043 237 V CA -0.189 62.052 62.300 -0.099 0.000 0.888 237 V CB 1.766 33.594 31.823 0.008 0.000 0.995 237 V HN 0.752 nan 8.190 nan 0.000 0.429 238 S N 0.739 116.385 115.700 -0.090 0.000 2.701 238 S HA 0.362 4.832 4.470 0.000 0.000 0.242 238 S C 0.001 174.721 174.600 0.199 0.000 1.025 238 S CA 0.155 58.291 58.200 -0.107 0.000 1.016 238 S CB -0.349 62.785 63.200 -0.111 0.000 0.977 238 S HN 1.147 nan 8.310 nan 0.000 0.546 239 D N -0.278 120.315 120.400 0.321 0.000 2.677 239 D HA 0.601 5.241 4.640 0.000 0.000 0.298 239 D C 0.938 177.345 176.300 0.179 0.000 1.250 239 D CA -0.282 53.883 54.000 0.275 0.000 0.888 239 D CB 0.961 41.831 40.800 0.117 0.000 1.397 239 D HN -0.060 nan 8.370 nan 0.000 0.461 240 A N 0.446 123.267 122.820 0.003 0.000 1.883 240 A HA 0.113 4.433 4.320 0.000 0.000 0.217 240 A C 2.185 179.762 177.584 -0.012 0.000 1.186 240 A CA 3.191 55.186 52.037 -0.070 0.000 0.624 240 A CB -1.357 17.585 19.000 -0.097 0.000 0.822 240 A HN 0.843 nan 8.150 nan 0.000 0.444 241 A N 0.398 123.222 122.820 0.006 0.000 1.865 241 A HA -0.171 4.149 4.320 0.000 0.000 0.217 241 A C 2.564 180.161 177.584 0.021 0.000 1.191 241 A CA 2.873 54.915 52.037 0.008 0.000 0.623 241 A CB -1.183 17.823 19.000 0.009 0.000 0.826 241 A HN 1.070 nan 8.150 nan 0.000 0.444 242 S N -0.285 115.440 115.700 0.041 0.000 2.383 242 S HA -0.144 4.326 4.470 0.000 0.000 0.227 242 S C 1.860 176.492 174.600 0.053 0.000 1.026 242 S CA 1.366 59.590 58.200 0.041 0.000 0.981 242 S CB -0.751 62.473 63.200 0.041 0.000 0.818 242 S HN 0.549 nan 8.310 nan 0.000 0.472 243 L N 3.150 124.429 121.223 0.093 0.000 1.971 243 L HA -0.141 4.199 4.340 0.000 0.000 0.215 243 L C 2.263 179.153 176.870 0.033 0.000 1.072 243 L CA 2.312 57.212 54.840 0.101 0.000 0.758 243 L CB -1.502 40.623 42.059 0.110 0.000 0.889 243 L HN 0.399 nan 8.230 nan 0.000 0.433 244 N N -0.881 117.824 118.700 0.008 0.000 2.137 244 N HA -0.243 4.497 4.740 0.000 0.000 0.190 244 N C 1.938 177.445 175.510 -0.006 0.000 1.017 244 N CA 1.580 54.624 53.050 -0.010 0.000 0.859 244 N CB -0.103 38.374 38.487 -0.016 0.000 1.002 244 N HN 0.562 nan 8.380 nan 0.000 0.428 245 S N -0.205 115.496 115.700 0.002 0.000 2.481 245 S HA 0.019 4.489 4.470 0.000 0.000 0.231 245 S C 0.648 175.247 174.600 -0.002 0.000 0.996 245 S CA -0.060 58.141 58.200 0.000 0.000 0.942 245 S CB -0.024 63.178 63.200 0.004 0.000 0.768 245 S HN 0.106 nan 8.310 nan 0.000 0.520 246 V N 2.554 122.468 119.914 -0.001 0.000 2.585 246 V HA 0.090 4.210 4.120 0.000 0.000 0.296 246 V C 1.247 177.333 176.094 -0.014 0.000 1.035 246 V CA 0.719 63.015 62.300 -0.006 0.000 1.084 246 V CB 1.243 33.065 31.823 -0.003 0.000 0.953 246 V HN 0.433 nan 8.190 nan 0.000 0.483 247 T N 3.325 117.870 114.554 -0.015 0.000 3.000 247 T HA 0.164 4.514 4.350 0.000 0.000 0.248 247 T C 0.319 175.005 174.700 -0.023 0.000 1.034 247 T CA 0.215 62.304 62.100 -0.018 0.000 1.060 247 T CB 0.091 68.951 68.868 -0.013 0.000 0.983 247 T HN 0.906 nan 8.240 nan 0.000 0.482 248 E N 0.054 120.238 120.200 -0.025 0.000 2.412 248 E HA 0.703 5.053 4.350 0.000 0.000 0.279 248 E C -1.948 174.631 176.600 -0.035 0.000 0.984 248 E CA -1.453 54.929 56.400 -0.031 0.000 0.788 248 E CB 1.905 31.591 29.700 -0.024 0.000 1.277 248 E HN 0.050 nan 8.360 nan 0.000 0.455 249 A N 2.128 124.923 122.820 -0.042 0.000 2.465 249 A HA 0.696 5.016 4.320 0.000 0.000 0.292 249 A C -1.413 176.143 177.584 -0.047 0.000 1.041 249 A CA -0.501 51.509 52.037 -0.046 0.000 0.718 249 A CB 0.872 19.846 19.000 -0.044 0.000 1.266 249 A HN 0.841 nan 8.150 nan 0.000 0.403 250 N N 0.633 119.301 118.700 -0.055 0.000 3.526 250 N HA 0.271 5.012 4.740 0.000 0.000 0.328 250 N C 0.207 175.675 175.510 -0.070 0.000 1.601 250 N CA -0.650 52.373 53.050 -0.046 0.000 0.834 250 N CB 0.238 38.706 38.487 -0.031 0.000 1.983 250 N HN 0.167 nan 8.380 nan 0.000 0.579 251 Q N -0.466 119.300 119.800 -0.055 0.000 2.364 251 Q HA -0.021 4.319 4.340 0.000 0.000 0.207 251 Q C 0.798 176.741 176.000 -0.095 0.000 0.970 251 Q CA 1.376 57.136 55.803 -0.073 0.000 0.888 251 Q CB -0.151 28.565 28.738 -0.037 0.000 0.951 251 Q HN 0.629 nan 8.270 nan 0.000 0.469 252 Q N -0.293 119.461 119.800 -0.077 0.000 2.339 252 Q HA 0.105 4.445 4.340 0.000 0.000 0.205 252 Q C 0.463 176.405 176.000 -0.096 0.000 0.925 252 Q CA 0.494 56.254 55.803 -0.072 0.000 0.898 252 Q CB 0.623 29.336 28.738 -0.041 0.000 1.013 252 Q HN 0.094 nan 8.270 nan 0.000 0.504 253 K N 1.337 121.674 120.400 -0.105 0.000 3.029 253 K HA 0.370 4.690 4.320 0.000 0.000 0.169 253 K C -2.756 173.764 176.600 -0.132 0.000 1.090 253 K CA -1.572 54.650 56.287 -0.108 0.000 0.883 253 K CB 1.928 34.391 32.500 -0.061 0.000 1.080 253 K HN -0.028 nan 8.250 nan 0.000 0.613 254 P HA 0.033 nan 4.420 nan 0.000 0.271 254 P C -0.707 176.558 177.300 -0.059 0.000 1.218 254 P CA -0.571 62.391 63.100 -0.231 0.000 0.780 254 P CB 0.576 31.897 31.700 -0.633 0.000 0.901 255 L N 4.452 125.693 121.223 0.030 0.000 2.307 255 L HA 0.612 4.952 4.340 0.000 0.000 0.282 255 L C -1.176 175.760 176.870 0.110 0.000 1.051 255 L CA -0.499 54.377 54.840 0.060 0.000 0.804 255 L CB 0.917 42.986 42.059 0.017 0.000 1.197 255 L HN 0.155 nan 8.230 nan 0.000 0.431 256 L N 4.956 126.205 121.223 0.042 0.000 2.457 256 L HA 0.746 5.086 4.340 0.000 0.000 0.266 256 L C -0.342 176.377 176.870 -0.251 0.000 0.979 256 L CA -0.008 54.778 54.840 -0.089 0.000 0.857 256 L CB 1.349 43.307 42.059 -0.168 0.000 1.213 256 L HN 0.677 nan 8.230 nan 0.000 0.418 257 G N 5.559 114.174 108.800 -0.307 0.000 2.335 257 G HA2 0.591 4.551 3.960 0.000 0.000 0.314 257 G HA3 0.591 4.551 3.960 0.000 0.000 0.314 257 G C -1.092 173.238 174.900 -0.950 0.000 1.129 257 G CA -0.429 44.246 45.100 -0.708 0.000 0.912 257 G HN 0.522 nan 8.290 nan 0.000 0.443 258 L N 2.928 123.527 121.223 -1.039 0.000 2.366 258 L HA 0.331 4.671 4.340 0.000 0.000 0.266 258 L C -0.190 176.278 176.870 -0.670 0.000 1.010 258 L CA -0.659 53.756 54.840 -0.707 0.000 0.879 258 L CB 1.176 42.893 42.059 -0.569 0.000 1.228 258 L HN 0.529 nan 8.230 nan 0.000 0.439 259 F N 1.535 121.440 119.950 -0.075 0.000 2.765 259 F HA 0.482 5.009 4.527 0.000 0.000 0.302 259 F C 1.105 176.884 175.800 -0.035 0.000 1.111 259 F CA -0.288 57.681 58.000 -0.052 0.000 1.359 259 F CB 0.326 39.299 39.000 -0.045 0.000 1.097 259 F HN 0.456 nan 8.300 nan 0.000 0.577 260 A N -0.768 122.089 122.820 0.061 0.000 2.597 260 A HA 0.435 4.755 4.320 0.000 0.000 0.292 260 A C -0.017 177.583 177.584 0.027 0.000 1.057 260 A CA -0.647 51.421 52.037 0.052 0.000 0.674 260 A CB 0.373 19.416 19.000 0.071 0.000 1.278 260 A HN -0.083 nan 8.150 nan 0.000 0.416 261 D N 0.389 120.809 120.400 0.034 0.000 2.097 261 D HA 0.097 4.737 4.640 0.000 0.000 0.197 261 D C 1.447 177.787 176.300 0.066 0.000 0.984 261 D CA 2.491 56.518 54.000 0.044 0.000 0.826 261 D CB 0.060 40.885 40.800 0.040 0.000 0.973 261 D HN 0.715 nan 8.370 nan 0.000 0.460 262 G N -0.692 108.144 108.800 0.061 0.000 3.410 262 G HA2 0.226 4.186 3.960 0.000 0.000 0.189 262 G HA3 0.226 4.186 3.960 0.000 0.000 0.189 262 G C -0.295 174.642 174.900 0.061 0.000 1.404 262 G CA -0.514 44.629 45.100 0.073 0.000 0.898 262 G HN 0.121 nan 8.290 nan 0.000 0.650 263 N N 0.252 118.979 118.700 0.044 0.000 2.525 263 N HA 0.376 5.116 4.740 0.000 0.000 0.271 263 N C 0.098 175.626 175.510 0.030 0.000 1.194 263 N CA -0.119 52.946 53.050 0.025 0.000 0.964 263 N CB 1.072 39.558 38.487 -0.003 0.000 1.126 263 N HN 0.247 nan 8.380 nan 0.000 0.452 264 M N 1.933 121.552 119.600 0.032 0.000 2.245 264 M HA 0.157 4.638 4.480 0.000 0.000 0.344 264 M C -2.008 174.299 176.300 0.012 0.000 1.170 264 M CA -1.321 53.999 55.300 0.034 0.000 1.135 264 M CB 0.058 32.679 32.600 0.035 0.000 1.574 264 M HN 0.294 nan 8.290 nan 0.000 0.452 265 P HA 0.055 nan 4.420 nan 0.000 0.266 265 P C -0.756 176.543 177.300 -0.001 0.000 1.195 265 P CA -0.488 62.618 63.100 0.010 0.000 0.768 265 P CB 0.075 31.785 31.700 0.017 0.000 0.838 266 V N 1.387 121.301 119.914 0.000 0.000 3.003 266 V HA 0.233 4.353 4.120 0.000 0.000 0.305 266 V C 1.424 177.527 176.094 0.015 0.000 1.078 266 V CA -0.206 62.085 62.300 -0.014 0.000 1.083 266 V CB 0.559 32.374 31.823 -0.014 0.000 1.039 266 V HN 0.429 nan 8.190 nan 0.000 0.481 267 R N 1.209 121.700 120.500 -0.015 0.000 2.093 267 R HA 0.114 4.454 4.340 0.000 0.000 0.224 267 R C -0.116 176.392 176.300 0.345 0.000 1.101 267 R CA 1.068 57.214 56.100 0.078 0.000 0.979 267 R CB 0.059 30.328 30.300 -0.052 0.000 0.877 267 R HN 0.718 nan 8.270 nan 0.000 0.441 268 W N 0.193 121.481 121.300 -0.019 0.000 2.706 268 W HA 0.471 5.131 4.660 0.000 0.000 0.346 268 W C -0.639 175.867 176.519 -0.023 0.000 1.071 268 W CA -1.468 55.866 57.345 -0.018 0.000 1.206 268 W CB 0.506 29.949 29.460 -0.028 0.000 1.413 268 W HN -0.178 nan 8.180 nan 0.000 0.542 269 L N 1.607 122.958 121.223 0.213 0.000 2.346 269 L HA 0.933 5.273 4.340 0.000 0.000 0.274 269 L C 0.070 176.982 176.870 0.070 0.000 1.007 269 L CA -0.139 54.763 54.840 0.104 0.000 0.818 269 L CB 1.742 43.834 42.059 0.056 0.000 1.284 269 L HN 0.501 nan 8.230 nan 0.000 0.424 270 G N 3.382 112.214 108.800 0.054 0.000 2.632 270 G HA2 0.569 4.529 3.960 0.000 0.000 0.292 270 G HA3 0.569 4.529 3.960 0.000 0.000 0.292 270 G C -3.217 171.699 174.900 0.026 0.000 1.465 270 G CA -0.774 44.347 45.100 0.034 0.000 0.824 270 G HN 0.430 nan 8.290 nan 0.000 0.509 271 P HA 0.286 nan 4.420 nan 0.000 0.276 271 P C -0.594 176.713 177.300 0.013 0.000 1.261 271 P CA -0.453 62.658 63.100 0.018 0.000 0.800 271 P CB 1.293 33.006 31.700 0.022 0.000 1.066 272 K N 0.627 121.029 120.400 0.002 0.000 2.270 272 K HA 0.437 4.757 4.320 0.000 0.000 0.276 272 K C 0.037 176.640 176.600 0.005 0.000 1.023 272 K CA -0.576 55.700 56.287 -0.019 0.000 0.955 272 K CB 0.448 32.931 32.500 -0.027 0.000 0.975 272 K HN 0.538 nan 8.250 nan 0.000 0.471 273 A N 2.567 125.387 122.820 -0.000 0.000 2.466 273 A HA 0.213 4.533 4.320 0.000 0.000 0.238 273 A C 0.025 177.649 177.584 0.067 0.000 1.074 273 A CA 0.305 52.382 52.037 0.067 0.000 0.774 273 A CB 0.034 19.122 19.000 0.146 0.000 1.015 273 A HN 0.875 nan 8.150 nan 0.000 0.498 274 T N -1.590 113.021 114.554 0.096 0.000 2.883 274 T HA 0.474 4.824 4.350 0.000 0.000 0.296 274 T C -0.606 174.181 174.700 0.145 0.000 1.117 274 T CA -0.560 61.605 62.100 0.108 0.000 1.006 274 T CB 0.722 69.643 68.868 0.088 0.000 1.191 274 T HN 0.711 nan 8.240 nan 0.000 0.508 275 Y N 2.291 122.595 120.300 0.007 0.000 2.677 275 Y HA 0.120 4.670 4.550 0.000 0.000 0.335 275 Y C 1.290 177.193 175.900 0.006 0.000 1.162 275 Y CA 0.688 58.754 58.100 -0.057 0.000 1.483 275 Y CB -1.212 37.160 38.460 -0.146 0.000 1.209 275 Y HN 1.026 nan 8.280 nan 0.000 0.528 276 H N 1.824 120.675 119.070 -0.365 0.000 2.936 276 H HA -0.215 4.341 4.556 0.000 0.000 0.276 276 H C 1.506 176.763 175.328 -0.118 0.000 1.216 276 H CA 0.012 55.873 56.048 -0.313 0.000 1.132 276 H CB -1.122 28.376 29.762 -0.440 0.000 1.303 276 H HN 0.928 nan 8.280 nan 0.000 0.370 277 G N 1.318 110.158 108.800 0.068 0.000 2.450 277 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 277 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 277 G C 1.634 176.562 174.900 0.047 0.000 1.130 277 G CA 0.950 46.088 45.100 0.063 0.000 0.760 277 G HN 0.705 nan 8.290 nan 0.000 0.557 278 N N 0.655 119.379 118.700 0.040 0.000 2.459 278 N HA -0.004 4.736 4.740 0.000 0.000 0.181 278 N C 1.878 177.387 175.510 -0.002 0.000 1.046 278 N CA 0.801 53.865 53.050 0.024 0.000 0.904 278 N CB -0.112 38.388 38.487 0.022 0.000 0.964 278 N HN 0.454 nan 8.380 nan 0.000 0.444 279 I N 0.248 120.806 120.570 -0.019 0.000 2.947 279 I HA 0.001 4.171 4.170 0.000 0.000 0.263 279 I C 0.943 177.045 176.117 -0.024 0.000 1.130 279 I CA 0.468 61.738 61.300 -0.049 0.000 1.448 279 I CB 0.050 37.970 38.000 -0.134 0.000 1.222 279 I HN -0.157 nan 8.210 nan 0.000 0.453 280 D N 1.151 121.551 120.400 0.000 0.000 2.348 280 D HA 0.097 4.737 4.640 0.000 0.000 0.211 280 D C 0.396 176.709 176.300 0.021 0.000 0.998 280 D CA 0.746 54.755 54.000 0.016 0.000 0.873 280 D CB 0.332 41.155 40.800 0.039 0.000 0.925 280 D HN 0.239 nan 8.370 nan 0.000 0.524 281 K N 1.066 121.481 120.400 0.024 0.000 2.318 281 K HA 0.391 4.711 4.320 0.000 0.000 0.249 281 K C -2.463 174.151 176.600 0.023 0.000 0.942 281 K CA -1.741 54.562 56.287 0.026 0.000 0.808 281 K CB 2.447 34.968 32.500 0.035 0.000 1.189 281 K HN -0.132 nan 8.250 nan 0.000 0.428 282 P HA 0.049 nan 4.420 nan 0.000 0.272 282 P C -0.868 176.449 177.300 0.029 0.000 1.240 282 P CA -0.409 62.703 63.100 0.020 0.000 0.791 282 P CB 0.578 32.288 31.700 0.017 0.000 0.978 283 A N 1.367 124.205 122.820 0.030 0.000 2.477 283 A HA 0.356 4.676 4.320 0.000 0.000 0.246 283 A C 0.524 178.137 177.584 0.048 0.000 1.078 283 A CA -0.314 51.749 52.037 0.044 0.000 0.770 283 A CB -0.302 18.723 19.000 0.042 0.000 1.011 283 A HN 0.488 nan 8.150 nan 0.000 0.494 284 V N 1.116 121.070 119.914 0.065 0.000 2.834 284 V HA 0.888 5.008 4.120 0.000 0.000 0.313 284 V C -0.078 176.073 176.094 0.095 0.000 1.060 284 V CA -0.225 62.112 62.300 0.061 0.000 0.989 284 V CB 1.831 33.684 31.823 0.050 0.000 1.041 284 V HN 0.836 nan 8.190 nan 0.000 0.459 285 T N 3.343 117.938 114.554 0.069 0.000 2.840 285 T HA 0.432 4.782 4.350 0.000 0.000 0.287 285 T C -0.256 174.455 174.700 0.019 0.000 0.991 285 T CA -0.250 61.906 62.100 0.093 0.000 0.964 285 T CB 0.759 69.646 68.868 0.033 0.000 0.954 285 T HN 1.061 nan 8.240 nan 0.000 0.438 286 c N 3.536 122.135 118.600 -0.003 0.000 2.689 286 c HA 0.665 5.235 4.570 0.000 0.000 0.409 286 c C 1.421 175.322 174.090 -0.315 0.000 1.293 286 c CA -0.596 55.630 56.329 -0.171 0.000 2.136 286 c CB -0.556 41.784 42.510 -0.284 0.000 2.719 286 c HN 1.033 nan 8.230 nan 0.000 0.644 287 T N -0.546 113.843 114.554 -0.276 0.000 2.887 287 T HA 0.632 4.982 4.350 0.000 0.000 0.292 287 T C -3.247 171.309 174.700 -0.240 0.000 1.087 287 T CA -1.794 60.147 62.100 -0.265 0.000 1.009 287 T CB 1.530 70.327 68.868 -0.119 0.000 1.203 287 T HN 0.331 nan 8.240 nan 0.000 0.518 288 P HA 0.312 nan 4.420 nan 0.000 0.275 288 P C -0.707 176.624 177.300 0.052 0.000 1.228 288 P CA -0.498 62.605 63.100 0.005 0.000 0.786 288 P CB 0.305 32.012 31.700 0.013 0.000 0.927 289 N N 3.776 122.545 118.700 0.115 0.000 2.431 289 N HA 0.043 4.783 4.740 0.000 0.000 0.265 289 N C -1.301 174.239 175.510 0.050 0.000 1.184 289 N CA -1.824 51.274 53.050 0.080 0.000 0.943 289 N CB 0.039 38.581 38.487 0.092 0.000 1.080 289 N HN 0.257 nan 8.380 nan 0.000 0.477 290 P HA -0.099 nan 4.420 nan 0.000 0.225 290 P C 0.270 177.583 177.300 0.021 0.000 1.156 290 P CA 0.957 64.070 63.100 0.021 0.000 0.787 290 P CB 0.476 32.184 31.700 0.014 0.000 0.802 291 Q N -0.365 119.449 119.800 0.024 0.000 2.435 291 Q HA -0.002 4.338 4.340 0.000 0.000 0.207 291 Q C 1.291 177.304 176.000 0.022 0.000 0.956 291 Q CA 0.323 56.138 55.803 0.021 0.000 0.917 291 Q CB -0.150 28.601 28.738 0.021 0.000 0.997 291 Q HN 0.342 nan 8.270 nan 0.000 0.497 292 R N 2.338 122.854 120.500 0.026 0.000 2.248 292 R HA 0.099 4.439 4.340 0.000 0.000 0.328 292 R C -0.286 176.024 176.300 0.017 0.000 1.067 292 R CA -0.080 56.034 56.100 0.023 0.000 0.924 292 R CB 0.374 30.692 30.300 0.029 0.000 1.013 292 R HN 0.087 nan 8.270 nan 0.000 0.454 293 N N 2.590 121.298 118.700 0.013 0.000 2.518 293 N HA -0.054 4.686 4.740 0.000 0.000 0.266 293 N C 0.028 175.538 175.510 0.000 0.000 1.196 293 N CA -0.069 52.987 53.050 0.009 0.000 0.947 293 N CB 0.965 39.460 38.487 0.013 0.000 1.098 293 N HN 0.590 nan 8.380 nan 0.000 0.450 294 D N 0.405 120.804 120.400 -0.001 0.000 2.264 294 D HA -0.114 4.526 4.640 0.000 0.000 0.208 294 D C 1.630 177.918 176.300 -0.020 0.000 0.966 294 D CA 1.063 55.057 54.000 -0.009 0.000 0.864 294 D CB 0.063 40.860 40.800 -0.006 0.000 0.933 294 D HN 0.549 nan 8.370 nan 0.000 0.499 295 S N -0.175 115.519 115.700 -0.011 0.000 2.481 295 S HA -0.026 4.444 4.470 0.000 0.000 0.231 295 S C 1.078 175.662 174.600 -0.025 0.000 0.996 295 S CA -0.075 58.120 58.200 -0.009 0.000 0.942 295 S CB -0.131 63.077 63.200 0.013 0.000 0.768 295 S HN -0.073 nan 8.310 nan 0.000 0.520 296 V N 4.291 124.183 119.914 -0.036 0.000 2.432 296 V HA 0.330 4.450 4.120 0.000 0.000 0.271 296 V C -2.274 173.720 176.094 -0.167 0.000 1.046 296 V CA -1.957 60.297 62.300 -0.077 0.000 0.945 296 V CB 0.457 32.262 31.823 -0.029 0.000 0.992 296 V HN 0.223 nan 8.190 nan 0.000 0.471 297 P HA 0.208 nan 4.420 nan 0.000 0.271 297 P C 0.131 177.275 177.300 -0.260 0.000 1.218 297 P CA -0.068 62.815 63.100 -0.363 0.000 0.780 297 P CB 0.376 31.668 31.700 -0.680 0.000 0.901 298 T N -0.415 114.028 114.554 -0.186 0.000 2.881 298 T HA 0.192 4.542 4.350 0.000 0.000 0.278 298 T C 1.042 175.653 174.700 -0.149 0.000 0.982 298 T CA -0.651 61.366 62.100 -0.138 0.000 0.989 298 T CB 0.377 69.186 68.868 -0.098 0.000 1.058 298 T HN 0.143 nan 8.240 nan 0.000 0.529 299 L N 1.538 122.687 121.223 -0.124 0.000 2.042 299 L HA 0.080 4.420 4.340 0.000 0.000 0.210 299 L C 2.757 179.560 176.870 -0.112 0.000 1.076 299 L CA 2.408 57.180 54.840 -0.114 0.000 0.749 299 L CB -1.427 40.567 42.059 -0.107 0.000 0.893 299 L HN 0.943 nan 8.230 nan 0.000 0.432 300 A N -1.369 121.387 122.820 -0.108 0.000 1.933 300 A HA -0.243 4.077 4.320 0.000 0.000 0.218 300 A C 2.183 179.709 177.584 -0.097 0.000 1.175 300 A CA 1.745 53.724 52.037 -0.096 0.000 0.628 300 A CB -0.500 18.450 19.000 -0.084 0.000 0.814 300 A HN 0.654 nan 8.150 nan 0.000 0.444 301 Q N -0.959 118.775 119.800 -0.109 0.000 2.079 301 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 301 Q C 2.205 178.128 176.000 -0.128 0.000 0.974 301 Q CA 1.635 57.368 55.803 -0.116 0.000 0.840 301 Q CB -0.262 28.394 28.738 -0.135 0.000 0.898 301 Q HN 0.712 nan 8.270 nan 0.000 0.430 302 M N -0.266 119.245 119.600 -0.147 0.000 2.175 302 M HA -0.125 4.355 4.480 0.000 0.000 0.264 302 M C 2.118 178.358 176.300 -0.100 0.000 1.063 302 M CA 1.265 56.491 55.300 -0.124 0.000 1.119 302 M CB -0.292 32.239 32.600 -0.114 0.000 1.377 302 M HN 0.164 nan 8.290 nan 0.000 0.415 303 T N -0.028 114.463 114.554 -0.105 0.000 2.708 303 T HA -0.171 4.179 4.350 0.000 0.000 0.266 303 T C 1.352 175.973 174.700 -0.132 0.000 1.037 303 T CA 1.800 63.832 62.100 -0.113 0.000 1.146 303 T CB -0.383 68.424 68.868 -0.103 0.000 0.865 303 T HN 0.368 nan 8.240 nan 0.000 0.435 304 D N 0.672 121.005 120.400 -0.113 0.000 2.092 304 D HA -0.107 4.534 4.640 0.000 0.000 0.193 304 D C 2.179 178.403 176.300 -0.127 0.000 0.994 304 D CA 1.167 55.102 54.000 -0.108 0.000 0.828 304 D CB -0.117 40.637 40.800 -0.077 0.000 0.963 304 D HN 0.087 nan 8.370 nan 0.000 0.450 305 K N 0.320 120.653 120.400 -0.111 0.000 2.057 305 K HA -0.005 4.315 4.320 0.000 0.000 0.207 305 K C 1.827 178.342 176.600 -0.141 0.000 1.049 305 K CA 1.529 57.754 56.287 -0.105 0.000 0.931 305 K CB -0.748 31.706 32.500 -0.075 0.000 0.714 305 K HN 0.129 nan 8.250 nan 0.000 0.440 306 A N 0.650 123.377 122.820 -0.156 0.000 1.902 306 A HA -0.122 4.198 4.320 0.000 0.000 0.217 306 A C 2.269 179.639 177.584 -0.358 0.000 1.181 306 A CA 1.740 53.654 52.037 -0.205 0.000 0.623 306 A CB -0.675 18.222 19.000 -0.171 0.000 0.818 306 A HN 0.350 nan 8.150 nan 0.000 0.443 307 I N -0.659 119.671 120.570 -0.400 0.000 2.226 307 I HA -0.263 3.907 4.170 0.000 0.000 0.245 307 I C 2.620 178.415 176.117 -0.536 0.000 1.100 307 I CA 1.797 62.717 61.300 -0.634 0.000 1.374 307 I CB -0.359 37.304 38.000 -0.562 0.000 1.057 307 I HN 0.564 nan 8.210 nan 0.000 0.413 308 E N 1.499 121.519 120.200 -0.301 0.000 2.017 308 E HA -0.225 4.125 4.350 0.000 0.000 0.193 308 E C 2.412 178.901 176.600 -0.184 0.000 0.997 308 E CA 1.364 57.656 56.400 -0.181 0.000 0.804 308 E CB -0.049 29.586 29.700 -0.108 0.000 0.757 308 E HN 0.436 nan 8.360 nan 0.000 0.448 309 L N 0.366 121.475 121.223 -0.189 0.000 2.046 309 L HA -0.211 4.129 4.340 0.000 0.000 0.208 309 L C 2.647 179.397 176.870 -0.200 0.000 1.077 309 L CA 0.561 55.309 54.840 -0.155 0.000 0.747 309 L CB -0.379 41.604 42.059 -0.127 0.000 0.896 309 L HN 0.250 nan 8.230 nan 0.000 0.432 310 L N -0.091 120.918 121.223 -0.357 0.000 2.217 310 L HA -0.117 4.223 4.340 0.000 0.000 0.211 310 L C 2.766 179.375 176.870 -0.434 0.000 1.107 310 L CA 1.778 56.334 54.840 -0.474 0.000 0.783 310 L CB -0.869 40.667 42.059 -0.872 0.000 0.919 310 L HN 0.328 nan 8.230 nan 0.000 0.442 311 S N -1.900 113.546 115.700 -0.425 0.000 2.555 311 S HA -0.088 4.382 4.470 0.000 0.000 0.230 311 S C 1.683 176.327 174.600 0.074 0.000 0.978 311 S CA 0.297 58.476 58.200 -0.034 0.000 0.934 311 S CB -0.363 62.886 63.200 0.081 0.000 0.766 311 S HN 0.409 nan 8.310 nan 0.000 0.533 312 K N 1.471 121.871 120.400 -0.000 0.000 2.366 312 K HA 0.096 4.416 4.320 0.000 0.000 0.198 312 K C 0.596 177.226 176.600 0.050 0.000 1.044 312 K CA 0.072 56.375 56.287 0.026 0.000 0.973 312 K CB -0.183 32.315 32.500 -0.004 0.000 0.767 312 K HN 0.380 nan 8.250 nan 0.000 0.475 313 N N 2.037 120.777 118.700 0.068 0.000 2.470 313 N HA -0.051 4.689 4.740 0.000 0.000 0.268 313 N C 0.523 176.103 175.510 0.117 0.000 1.136 313 N CA 0.330 53.432 53.050 0.087 0.000 0.961 313 N CB 1.137 39.686 38.487 0.104 0.000 1.067 313 N HN 0.007 nan 8.380 nan 0.000 0.468 314 E N 3.417 123.667 120.200 0.085 0.000 2.150 314 E HA -0.122 4.228 4.350 0.000 0.000 0.193 314 E C 0.942 177.589 176.600 0.079 0.000 0.985 314 E CA 1.131 57.578 56.400 0.079 0.000 0.814 314 E CB 0.221 29.954 29.700 0.055 0.000 0.752 314 E HN 0.623 nan 8.360 nan 0.000 0.466 315 K N -0.380 120.066 120.400 0.077 0.000 2.228 315 K HA 0.053 4.373 4.320 0.000 0.000 0.202 315 K C 0.841 177.486 176.600 0.075 0.000 1.051 315 K CA 0.706 57.032 56.287 0.065 0.000 0.960 315 K CB 0.368 32.901 32.500 0.056 0.000 0.743 315 K HN 0.178 nan 8.250 nan 0.000 0.458 316 G N 0.075 108.950 108.800 0.124 0.000 2.371 316 G HA2 0.083 4.043 3.960 0.000 0.000 0.663 316 G HA3 0.083 4.043 3.960 0.000 0.000 0.663 316 G C -1.370 173.665 174.900 0.226 0.000 1.311 316 G CA -0.669 44.509 45.100 0.130 0.000 0.985 316 G HN 0.164 nan 8.290 nan 0.000 0.566 317 F N -1.976 118.021 119.950 0.079 0.000 2.662 317 F HA 0.883 5.410 4.527 0.000 0.000 0.312 317 F C -1.275 174.598 175.800 0.122 0.000 1.113 317 F CA -2.047 56.000 58.000 0.079 0.000 0.951 317 F CB 1.807 40.816 39.000 0.017 0.000 1.344 317 F HN 0.917 nan 8.300 nan 0.000 0.462 318 F N 3.926 124.010 119.950 0.224 0.000 2.507 318 F HA 0.792 5.319 4.527 0.000 0.000 0.328 318 F C -2.139 173.802 175.800 0.234 0.000 1.136 318 F CA -1.206 56.867 58.000 0.122 0.000 0.930 318 F CB 1.729 40.766 39.000 0.062 0.000 1.166 318 F HN 0.730 nan 8.300 nan 0.000 0.436 319 L N 6.035 126.851 121.223 -0.679 0.000 2.410 319 L HA 0.540 4.880 4.340 0.000 0.000 0.270 319 L C -1.535 174.909 176.870 -0.709 0.000 0.983 319 L CA -0.275 54.272 54.840 -0.490 0.000 0.822 319 L CB 2.033 44.043 42.059 -0.081 0.000 1.285 319 L HN 0.771 nan 8.230 nan 0.000 0.409 320 Q N 3.618 123.143 119.800 -0.459 0.000 2.333 320 Q HA 0.748 5.088 4.340 0.000 0.000 0.267 320 Q C -1.971 173.969 176.000 -0.100 0.000 1.012 320 Q CA -0.740 54.922 55.803 -0.235 0.000 0.824 320 Q CB 2.097 30.841 28.738 0.011 0.000 1.290 320 Q HN 0.649 nan 8.270 nan 0.000 0.449 321 V N 3.474 123.333 119.914 -0.090 0.000 2.604 321 V HA 0.476 4.596 4.120 0.000 0.000 0.305 321 V C -0.803 175.266 176.094 -0.042 0.000 1.043 321 V CA -0.686 61.577 62.300 -0.063 0.000 0.888 321 V CB 1.818 33.588 31.823 -0.088 0.000 0.995 321 V HN 0.829 nan 8.190 nan 0.000 0.429 322 E N 2.603 122.798 120.200 -0.009 0.000 2.246 322 E HA 0.558 4.908 4.350 0.000 0.000 0.266 322 E C -0.255 176.337 176.600 -0.012 0.000 0.880 322 E CA -0.619 55.786 56.400 0.009 0.000 0.762 322 E CB 1.987 31.744 29.700 0.093 0.000 1.180 322 E HN 0.857 nan 8.360 nan 0.000 0.416 323 G N 2.980 111.752 108.800 -0.046 0.000 2.696 323 G HA2 0.405 4.365 3.960 0.000 0.000 0.329 323 G HA3 0.405 4.365 3.960 0.000 0.000 0.329 323 G C 0.581 175.455 174.900 -0.043 0.000 0.973 323 G CA 0.230 45.289 45.100 -0.070 0.000 1.257 323 G HN 0.551 nan 8.290 nan 0.000 0.456 324 A N 2.033 124.840 122.820 -0.022 0.000 1.929 324 A HA 0.064 4.384 4.320 0.000 0.000 0.216 324 A C 2.395 179.964 177.584 -0.026 0.000 1.176 324 A CA 1.538 53.568 52.037 -0.012 0.000 0.628 324 A CB -0.054 18.912 19.000 -0.057 0.000 0.816 324 A HN 0.490 nan 8.150 nan 0.000 0.444 325 S N -0.033 115.639 115.700 -0.047 0.000 2.603 325 S HA 0.065 4.535 4.470 0.000 0.000 0.229 325 S C 1.491 176.065 174.600 -0.043 0.000 0.972 325 S CA 0.403 58.580 58.200 -0.038 0.000 0.935 325 S CB -0.516 62.654 63.200 -0.049 0.000 0.769 325 S HN 0.548 nan 8.310 nan 0.000 0.536 326 I N 1.582 122.117 120.570 -0.058 0.000 2.179 326 I HA -0.210 3.960 4.170 0.000 0.000 0.242 326 I C 2.547 178.630 176.117 -0.057 0.000 1.088 326 I CA 1.408 62.662 61.300 -0.077 0.000 1.357 326 I CB -0.378 37.569 38.000 -0.088 0.000 1.051 326 I HN 0.360 nan 8.210 nan 0.000 0.409 327 D N 1.575 121.985 120.400 0.015 0.000 2.084 327 D HA -0.209 4.431 4.640 0.000 0.000 0.194 327 D C 2.056 178.454 176.300 0.163 0.000 0.990 327 D CA 1.484 55.556 54.000 0.120 0.000 0.826 327 D CB 0.111 41.088 40.800 0.294 0.000 0.971 327 D HN 0.287 nan 8.370 nan 0.000 0.453 328 K N -0.220 120.295 120.400 0.191 0.000 2.103 328 K HA -0.145 4.175 4.320 0.000 0.000 0.207 328 K C 2.355 179.016 176.600 0.101 0.000 1.048 328 K CA 1.041 57.449 56.287 0.201 0.000 0.930 328 K CB 0.034 32.586 32.500 0.087 0.000 0.716 328 K HN 0.183 nan 8.250 nan 0.000 0.444 329 Q N 0.201 120.004 119.800 0.005 0.000 2.245 329 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 329 Q C 1.534 177.465 176.000 -0.114 0.000 0.955 329 Q CA 1.063 56.839 55.803 -0.046 0.000 0.870 329 Q CB -0.249 28.459 28.738 -0.051 0.000 0.945 329 Q HN 0.404 nan 8.270 nan 0.000 0.461 330 N N -0.334 118.257 118.700 -0.182 0.000 2.142 330 N HA -0.145 4.595 4.740 0.000 0.000 0.186 330 N C 1.723 177.044 175.510 -0.316 0.000 1.023 330 N CA 0.622 53.474 53.050 -0.329 0.000 0.852 330 N CB 0.152 38.113 38.487 -0.876 0.000 0.998 330 N HN 0.239 nan 8.380 nan 0.000 0.424 331 H N -0.328 118.671 119.070 -0.118 0.000 2.387 331 H HA 0.007 4.563 4.556 0.000 0.000 0.299 331 H C 1.663 176.957 175.328 -0.056 0.000 1.090 331 H CA 1.385 57.472 56.048 0.064 0.000 1.332 331 H CB -0.169 29.683 29.762 0.150 0.000 1.386 331 H HN 0.321 nan 8.280 nan 0.000 0.516 332 A N 0.395 123.226 122.820 0.018 0.000 2.206 332 A HA 0.346 4.666 4.320 0.000 0.000 0.211 332 A C 1.524 178.973 177.584 -0.225 0.000 1.158 332 A CA 0.870 52.866 52.037 -0.068 0.000 0.761 332 A CB -0.256 18.720 19.000 -0.041 0.000 0.801 332 A HN 0.439 nan 8.150 nan 0.000 0.473 333 A N -0.851 121.672 122.820 -0.496 0.000 2.846 333 A HA -0.223 4.097 4.320 0.000 0.000 0.287 333 A C 0.106 177.338 177.584 -0.587 0.000 1.469 333 A CA 1.044 52.451 52.037 -1.050 0.000 0.757 333 A CB -2.562 16.035 19.000 -0.672 0.000 1.033 333 A HN 0.763 nan 8.150 nan 0.000 0.516 334 N N -0.463 118.028 118.700 -0.348 0.000 2.696 334 N HA 0.541 5.281 4.740 0.000 0.000 0.246 334 N C -1.614 173.889 175.510 -0.013 0.000 1.057 334 N CA -1.954 51.026 53.050 -0.117 0.000 0.867 334 N CB 1.147 39.591 38.487 -0.072 0.000 1.141 334 N HN 0.069 nan 8.380 nan 0.000 0.517 335 P HA -0.197 nan 4.420 nan 0.000 0.215 335 P C 0.873 178.187 177.300 0.023 0.000 1.163 335 P CA 1.063 64.228 63.100 0.108 0.000 0.894 335 P CB 0.249 32.019 31.700 0.116 0.000 0.791 336 c N -1.183 117.432 118.600 0.026 0.000 2.413 336 c HA -0.058 4.512 4.570 0.000 0.000 0.276 336 c C 2.949 177.118 174.090 0.131 0.000 1.248 336 c CA 1.587 57.977 56.329 0.101 0.000 1.742 336 c CB -2.041 40.542 42.510 0.122 0.000 2.017 336 c HN 0.329 nan 8.230 nan 0.000 0.481 337 G N -0.963 107.871 108.800 0.057 0.000 2.408 337 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 337 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 337 G C 1.602 176.452 174.900 -0.083 0.000 1.150 337 G CA 0.813 45.916 45.100 0.004 0.000 0.776 337 G HN 0.666 nan 8.290 nan 0.000 0.542 338 Q N -0.155 119.606 119.800 -0.064 0.000 2.079 338 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 338 Q C 2.554 178.469 176.000 -0.141 0.000 0.974 338 Q CA 0.943 56.695 55.803 -0.085 0.000 0.840 338 Q CB -0.168 28.555 28.738 -0.024 0.000 0.898 338 Q HN 0.548 nan 8.270 nan 0.000 0.430 339 I N 0.196 120.679 120.570 -0.146 0.000 2.315 339 I HA -0.148 4.022 4.170 0.000 0.000 0.248 339 I C 2.321 178.105 176.117 -0.555 0.000 1.117 339 I CA 0.967 62.142 61.300 -0.208 0.000 1.404 339 I CB -0.507 37.427 38.000 -0.111 0.000 1.071 339 I HN 0.325 nan 8.210 nan 0.000 0.419 340 G N 0.489 108.766 108.800 -0.871 0.000 2.422 340 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 340 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 340 G C 1.502 175.928 174.900 -0.789 0.000 1.146 340 G CA 0.481 44.646 45.100 -1.559 0.000 0.769 340 G HN 0.272 nan 8.290 nan 0.000 0.547 341 E N 0.477 120.401 120.200 -0.461 0.000 2.274 341 E HA -0.044 4.306 4.350 0.000 0.000 0.194 341 E C 2.608 179.035 176.600 -0.288 0.000 0.996 341 E CA 0.989 57.208 56.400 -0.302 0.000 0.840 341 E CB -0.447 29.136 29.700 -0.196 0.000 0.772 341 E HN 0.372 nan 8.360 nan 0.000 0.491 342 T N 0.499 114.867 114.554 -0.309 0.000 2.937 342 T HA -0.013 4.337 4.350 0.000 0.000 0.260 342 T C 2.135 176.582 174.700 -0.422 0.000 1.051 342 T CA 0.526 62.440 62.100 -0.309 0.000 1.141 342 T CB -0.015 68.724 68.868 -0.214 0.000 0.879 342 T HN -0.037 nan 8.240 nan 0.000 0.459 343 V N 2.052 121.734 119.914 -0.387 0.000 2.358 343 V HA -0.156 3.964 4.120 0.000 0.000 0.246 343 V C 2.433 178.358 176.094 -0.282 0.000 1.047 343 V CA 1.888 64.007 62.300 -0.302 0.000 1.035 343 V CB -0.535 31.142 31.823 -0.242 0.000 0.658 343 V HN 0.466 nan 8.190 nan 0.000 0.452 344 D N 0.019 120.237 120.400 -0.303 0.000 2.104 344 D HA -0.209 4.431 4.640 0.000 0.000 0.194 344 D C 1.966 178.138 176.300 -0.213 0.000 0.994 344 D CA 1.575 55.439 54.000 -0.227 0.000 0.830 344 D CB -0.180 40.483 40.800 -0.227 0.000 0.959 344 D HN 0.295 nan 8.370 nan 0.000 0.452 345 L N 0.467 121.541 121.223 -0.248 0.000 2.093 345 L HA -0.073 4.268 4.340 0.000 0.000 0.208 345 L C 1.712 178.424 176.870 -0.265 0.000 1.085 345 L CA 2.062 56.763 54.840 -0.233 0.000 0.755 345 L CB -0.900 41.017 42.059 -0.236 0.000 0.904 345 L HN 0.070 nan 8.230 nan 0.000 0.435 346 D N -0.645 119.534 120.400 -0.369 0.000 2.123 346 D HA -0.252 4.389 4.640 0.000 0.000 0.196 346 D C 1.930 178.097 176.300 -0.222 0.000 0.992 346 D CA 1.718 55.484 54.000 -0.389 0.000 0.833 346 D CB -0.020 40.422 40.800 -0.596 0.000 0.954 346 D HN 0.570 nan 8.370 nan 0.000 0.455 347 E N -0.172 119.924 120.200 -0.174 0.000 2.077 347 E HA -0.162 4.188 4.350 0.000 0.000 0.193 347 E C 2.184 178.720 176.600 -0.106 0.000 0.989 347 E CA 0.975 57.308 56.400 -0.112 0.000 0.800 347 E CB -0.203 29.443 29.700 -0.089 0.000 0.746 347 E HN 0.414 nan 8.360 nan 0.000 0.452 348 A N 0.900 123.646 122.820 -0.123 0.000 1.933 348 A HA -0.126 4.194 4.320 0.000 0.000 0.218 348 A C 2.463 179.987 177.584 -0.100 0.000 1.175 348 A CA 1.016 52.988 52.037 -0.108 0.000 0.628 348 A CB -0.471 18.459 19.000 -0.117 0.000 0.814 348 A HN 0.115 nan 8.150 nan 0.000 0.444 349 V N -0.095 119.746 119.914 -0.122 0.000 2.427 349 V HA -0.287 3.833 4.120 0.000 0.000 0.248 349 V C 2.565 178.608 176.094 -0.086 0.000 1.051 349 V CA 2.089 64.323 62.300 -0.110 0.000 1.048 349 V CB -0.871 30.865 31.823 -0.144 0.000 0.666 349 V HN 0.631 nan 8.190 nan 0.000 0.456 350 Q N -0.495 119.252 119.800 -0.089 0.000 2.084 350 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 350 Q C 2.561 178.539 176.000 -0.036 0.000 0.978 350 Q CA 1.153 56.916 55.803 -0.067 0.000 0.844 350 Q CB -0.188 28.512 28.738 -0.063 0.000 0.898 350 Q HN 0.497 nan 8.270 nan 0.000 0.426 351 R N 0.406 120.885 120.500 -0.033 0.000 2.081 351 R HA -0.086 4.254 4.340 0.000 0.000 0.235 351 R C 2.153 178.476 176.300 0.039 0.000 1.131 351 R CA 1.385 57.481 56.100 -0.006 0.000 0.960 351 R CB -0.976 29.304 30.300 -0.034 0.000 0.856 351 R HN 0.271 nan 8.270 nan 0.000 0.436 352 A N 1.141 123.972 122.820 0.018 0.000 1.902 352 A HA -0.133 4.187 4.320 0.000 0.000 0.217 352 A C 2.222 179.881 177.584 0.125 0.000 1.181 352 A CA 1.080 53.160 52.037 0.071 0.000 0.623 352 A CB -0.475 18.535 19.000 0.018 0.000 0.818 352 A HN 0.128 nan 8.150 nan 0.000 0.443 353 L N -0.022 121.216 121.223 0.025 0.000 2.056 353 L HA -0.120 4.220 4.340 0.000 0.000 0.207 353 L C 2.322 179.169 176.870 -0.037 0.000 1.078 353 L CA 2.134 56.940 54.840 -0.056 0.000 0.749 353 L CB -0.946 41.031 42.059 -0.138 0.000 0.901 353 L HN 0.511 nan 8.230 nan 0.000 0.433 354 E N -1.627 118.578 120.200 0.009 0.000 2.110 354 E HA -0.284 4.066 4.350 0.000 0.000 0.193 354 E C 2.035 178.677 176.600 0.070 0.000 0.988 354 E CA 1.547 57.960 56.400 0.022 0.000 0.804 354 E CB -0.286 29.433 29.700 0.033 0.000 0.745 354 E HN 0.454 nan 8.360 nan 0.000 0.458 355 F N 1.262 121.217 119.950 0.008 0.000 2.084 355 F HA -0.097 4.430 4.527 0.000 0.000 0.296 355 F C 2.196 178.036 175.800 0.067 0.000 1.111 355 F CA 1.402 59.429 58.000 0.044 0.000 1.224 355 F CB -0.409 38.633 39.000 0.069 0.000 0.991 355 F HN -0.043 nan 8.300 nan 0.000 0.471 356 A N 0.690 123.575 122.820 0.108 0.000 1.908 356 A HA -0.233 4.087 4.320 0.000 0.000 0.218 356 A C 2.213 179.820 177.584 0.038 0.000 1.181 356 A CA 2.040 54.117 52.037 0.067 0.000 0.627 356 A CB -0.782 18.392 19.000 0.290 0.000 0.818 356 A HN 0.521 nan 8.150 nan 0.000 0.445 357 K N -0.737 119.670 120.400 0.012 0.000 2.211 357 K HA -0.099 4.221 4.320 0.000 0.000 0.203 357 K C 2.082 178.666 176.600 -0.026 0.000 1.050 357 K CA 1.436 57.739 56.287 0.028 0.000 0.945 357 K CB -0.053 32.409 32.500 -0.063 0.000 0.732 357 K HN 0.500 nan 8.250 nan 0.000 0.451 358 K N 0.795 121.128 120.400 -0.110 0.000 2.166 358 K HA -0.066 4.254 4.320 0.000 0.000 0.201 358 K C 2.081 178.567 176.600 -0.190 0.000 1.052 358 K CA 0.571 56.782 56.287 -0.128 0.000 0.969 358 K CB 0.353 32.779 32.500 -0.125 0.000 0.761 358 K HN -0.035 nan 8.250 nan 0.000 0.459 359 E N -0.030 119.953 120.200 -0.362 0.000 2.076 359 E HA -0.098 4.252 4.350 0.000 0.000 0.190 359 E C 1.132 177.623 176.600 -0.181 0.000 0.979 359 E CA 1.483 57.659 56.400 -0.373 0.000 0.807 359 E CB 0.268 29.493 29.700 -0.792 0.000 0.761 359 E HN 0.489 nan 8.360 nan 0.000 0.454 360 G N 0.917 109.640 108.800 -0.130 0.000 2.225 360 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 360 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 360 G C 0.799 175.666 174.900 -0.055 0.000 0.988 360 G CA 0.444 45.510 45.100 -0.057 0.000 0.625 360 G HN 0.384 nan 8.290 nan 0.000 0.527 361 N N 0.644 119.309 118.700 -0.058 0.000 2.282 361 N HA 0.153 4.893 4.740 0.000 0.000 0.240 361 N C -0.537 174.952 175.510 -0.034 0.000 1.182 361 N CA 0.221 53.246 53.050 -0.040 0.000 0.874 361 N CB 0.903 39.373 38.487 -0.028 0.000 1.126 361 N HN 0.287 nan 8.380 nan 0.000 0.516 362 T N 1.604 116.147 114.554 -0.017 0.000 2.771 362 T HA 0.298 4.648 4.350 0.000 0.000 0.281 362 T C -0.401 174.319 174.700 0.033 0.000 0.982 362 T CA -0.405 61.710 62.100 0.024 0.000 0.978 362 T CB 1.904 70.863 68.868 0.152 0.000 0.930 362 T HN 0.013 nan 8.240 nan 0.000 0.447 363 L N 5.618 126.847 121.223 0.010 0.000 2.264 363 L HA 0.647 4.987 4.340 0.000 0.000 0.289 363 L C -0.954 175.948 176.870 0.053 0.000 1.044 363 L CA -0.312 54.538 54.840 0.017 0.000 0.807 363 L CB 0.686 42.748 42.059 0.006 0.000 1.192 363 L HN 0.403 nan 8.230 nan 0.000 0.425 364 V N 7.003 126.983 119.914 0.109 0.000 2.417 364 V HA 0.524 4.644 4.120 0.000 0.000 0.291 364 V C 0.032 176.157 176.094 0.052 0.000 1.024 364 V CA -0.384 61.973 62.300 0.094 0.000 0.861 364 V CB 1.477 33.392 31.823 0.154 0.000 0.985 364 V HN 0.651 nan 8.190 nan 0.000 0.436 365 I N 4.803 125.366 120.570 -0.012 0.000 2.498 365 I HA 0.586 4.756 4.170 0.000 0.000 0.290 365 I C -0.875 175.178 176.117 -0.108 0.000 1.032 365 I CA -0.860 60.407 61.300 -0.055 0.000 1.073 365 I CB 2.315 40.273 38.000 -0.071 0.000 1.251 365 I HN 0.259 nan 8.210 nan 0.000 0.426 366 V N 4.742 124.583 119.914 -0.122 0.000 2.483 366 V HA 0.685 4.805 4.120 0.000 0.000 0.297 366 V C -0.143 175.832 176.094 -0.199 0.000 1.027 366 V CA -0.196 62.011 62.300 -0.155 0.000 0.855 366 V CB 1.753 33.501 31.823 -0.125 0.000 0.995 366 V HN 0.908 nan 8.190 nan 0.000 0.424 367 T N 2.928 117.335 114.554 -0.245 0.000 2.637 367 T HA 0.870 5.220 4.350 0.000 0.000 0.303 367 T C -1.419 173.143 174.700 -0.231 0.000 1.288 367 T CA 0.350 62.282 62.100 -0.280 0.000 1.040 367 T CB 1.905 70.502 68.868 -0.452 0.000 1.644 367 T HN 1.098 nan 8.240 nan 0.000 0.480 368 A N 0.390 123.108 122.820 -0.171 0.000 2.527 368 A HA 0.671 4.991 4.320 0.000 0.000 0.293 368 A C 0.334 177.901 177.584 -0.028 0.000 1.117 368 A CA 0.051 52.006 52.037 -0.136 0.000 0.723 368 A CB 1.313 20.223 19.000 -0.150 0.000 1.313 368 A HN 0.862 nan 8.150 nan 0.000 0.411 369 D N -0.401 119.960 120.400 -0.065 0.000 2.194 369 D HA 0.116 4.756 4.640 0.000 0.000 0.204 369 D C 0.494 176.686 176.300 -0.179 0.000 0.964 369 D CA 1.971 56.052 54.000 0.136 0.000 0.846 369 D CB -0.291 40.692 40.800 0.304 0.000 0.962 369 D HN 0.824 nan 8.370 nan 0.000 0.490 370 H N -2.644 116.253 119.070 -0.288 0.000 2.917 370 H HA 0.708 5.264 4.556 0.000 0.000 0.299 370 H C -1.252 173.884 175.328 -0.320 0.000 1.418 370 H CA -0.885 54.757 56.048 -0.677 0.000 1.138 370 H CB 0.649 30.137 29.762 -0.457 0.000 1.830 370 H HN 0.069 nan 8.280 nan 0.000 0.514 371 A N 0.282 123.125 122.820 0.037 0.000 2.259 371 A HA 0.540 4.860 4.320 0.000 0.000 0.278 371 A C -0.438 177.285 177.584 0.232 0.000 1.107 371 A CA -0.094 52.036 52.037 0.155 0.000 0.828 371 A CB 0.362 19.497 19.000 0.226 0.000 1.111 371 A HN 0.775 nan 8.150 nan 0.000 0.498 372 H N -2.006 117.135 119.070 0.119 0.000 3.220 372 H HA 0.630 5.186 4.556 0.000 0.000 0.299 372 H C 1.164 176.553 175.328 0.101 0.000 1.604 372 H CA 0.184 56.299 56.048 0.112 0.000 1.260 372 H CB 1.622 31.413 29.762 0.048 0.000 1.846 372 H HN 0.607 nan 8.280 nan 0.000 0.632 373 A N 0.289 123.398 122.820 0.482 0.000 1.872 373 A HA -0.035 4.285 4.320 0.000 0.000 0.214 373 A C 0.867 178.489 177.584 0.065 0.000 1.187 373 A CA 1.088 53.295 52.037 0.283 0.000 0.614 373 A CB -0.914 18.327 19.000 0.401 0.000 0.826 373 A HN 0.596 nan 8.150 nan 0.000 0.442 374 S N 0.507 116.168 115.700 -0.064 0.000 2.626 374 S HA 0.198 4.668 4.470 0.000 0.000 0.303 374 S C -0.250 174.222 174.600 -0.214 0.000 1.256 374 S CA 0.013 57.977 58.200 -0.393 0.000 1.069 374 S CB 0.064 63.049 63.200 -0.357 0.000 0.807 374 S HN 0.523 nan 8.310 nan 0.000 0.500 375 Q N 2.072 121.715 119.800 -0.262 0.000 2.394 375 Q HA 0.533 4.873 4.340 0.000 0.000 0.273 375 Q C -0.871 175.059 176.000 -0.116 0.000 1.089 375 Q CA -0.702 55.026 55.803 -0.124 0.000 0.812 375 Q CB 2.221 30.916 28.738 -0.071 0.000 1.353 375 Q HN 0.756 nan 8.270 nan 0.000 0.438 376 I N 2.793 123.331 120.570 -0.054 0.000 2.304 376 I HA 0.279 4.449 4.170 0.000 0.000 0.291 376 I C 0.054 176.162 176.117 -0.016 0.000 1.018 376 I CA -0.663 60.620 61.300 -0.028 0.000 1.260 376 I CB 0.770 38.768 38.000 -0.003 0.000 1.390 376 I HN 0.314 nan 8.210 nan 0.000 0.475 377 V N 3.110 123.016 119.914 -0.013 0.000 3.158 377 V HA 0.847 4.967 4.120 0.000 0.000 0.315 377 V C 0.391 176.487 176.094 0.003 0.000 1.148 377 V CA -1.094 61.205 62.300 -0.003 0.000 1.042 377 V CB 1.509 33.331 31.823 -0.001 0.000 1.101 377 V HN 0.717 nan 8.190 nan 0.000 0.448 378 A N 1.208 124.030 122.820 0.004 0.000 2.483 378 A HA 0.494 4.814 4.320 0.000 0.000 0.238 378 A C -1.246 176.340 177.584 0.002 0.000 1.070 378 A CA -0.521 51.517 52.037 0.003 0.000 0.770 378 A CB -0.494 18.506 19.000 0.000 0.000 1.008 378 A HN 0.843 nan 8.150 nan 0.000 0.497 379 P HA -0.185 nan 4.420 nan 0.000 0.216 379 P C 0.680 177.975 177.300 -0.008 0.000 1.150 379 P CA 1.747 64.848 63.100 0.002 0.000 0.843 379 P CB 0.040 31.741 31.700 0.001 0.000 0.787 380 D N -2.536 117.855 120.400 -0.014 0.000 2.340 380 D HA -0.025 4.615 4.640 0.000 0.000 0.220 380 D C -0.085 176.194 176.300 -0.035 0.000 1.039 380 D CA 0.309 54.293 54.000 -0.027 0.000 0.866 380 D CB -1.103 39.682 40.800 -0.025 0.000 0.913 380 D HN 0.045 nan 8.370 nan 0.000 0.523 381 T N 1.454 115.995 114.554 -0.021 0.000 2.866 381 T HA -0.041 4.309 4.350 0.000 0.000 0.293 381 T C 0.309 174.991 174.700 -0.031 0.000 1.005 381 T CA 0.278 62.369 62.100 -0.015 0.000 1.162 381 T CB 0.966 69.836 68.868 0.003 0.000 0.968 381 T HN 0.055 nan 8.240 nan 0.000 0.530 382 K N 2.592 122.971 120.400 -0.034 0.000 2.357 382 K HA 0.523 4.843 4.320 0.000 0.000 0.251 382 K C -0.257 176.375 176.600 0.053 0.000 1.069 382 K CA -0.420 55.829 56.287 -0.063 0.000 0.994 382 K CB 0.395 32.835 32.500 -0.101 0.000 1.411 382 K HN 0.723 nan 8.250 nan 0.000 0.450 383 A N 3.329 126.211 122.820 0.103 0.000 2.295 383 A HA 0.459 4.779 4.320 0.000 0.000 0.318 383 A C -1.682 176.032 177.584 0.217 0.000 1.134 383 A CA -1.291 50.828 52.037 0.137 0.000 0.827 383 A CB 0.446 19.511 19.000 0.109 0.000 1.136 383 A HN 0.542 nan 8.150 nan 0.000 0.493 384 P HA 0.041 nan 4.420 nan 0.000 0.231 384 P C 0.914 178.395 177.300 0.302 0.000 1.168 384 P CA 1.271 64.548 63.100 0.294 0.000 0.779 384 P CB 0.298 32.100 31.700 0.170 0.000 0.844 385 G N 0.478 109.420 108.800 0.236 0.000 2.882 385 G HA2 0.494 4.454 3.960 0.000 0.000 0.164 385 G HA3 0.494 4.454 3.960 0.000 0.000 0.164 385 G C -0.599 174.457 174.900 0.259 0.000 1.429 385 G CA -0.616 44.614 45.100 0.218 0.000 1.059 385 G HN 0.055 nan 8.290 nan 0.000 0.581 386 L N 1.365 122.727 121.223 0.231 0.000 2.264 386 L HA 0.493 4.833 4.340 0.000 0.000 0.289 386 L C 0.264 177.287 176.870 0.255 0.000 1.044 386 L CA -0.577 54.398 54.840 0.226 0.000 0.807 386 L CB 1.440 43.609 42.059 0.184 0.000 1.192 386 L HN 0.643 nan 8.230 nan 0.000 0.425 387 T N 0.351 115.017 114.554 0.188 0.000 2.916 387 T HA 0.668 5.018 4.350 0.000 0.000 0.292 387 T C -0.840 173.941 174.700 0.135 0.000 1.064 387 T CA -0.854 61.339 62.100 0.156 0.000 1.011 387 T CB 2.618 71.546 68.868 0.100 0.000 1.152 387 T HN 0.603 nan 8.240 nan 0.000 0.510 388 Q N -0.060 119.811 119.800 0.119 0.000 2.386 388 Q HA 0.606 4.946 4.340 0.000 0.000 0.274 388 Q C -1.972 174.076 176.000 0.081 0.000 1.011 388 Q CA -0.940 54.922 55.803 0.099 0.000 0.867 388 Q CB 2.091 30.900 28.738 0.118 0.000 1.409 388 Q HN 1.170 nan 8.270 nan 0.000 0.395 389 A N 3.419 126.280 122.820 0.068 0.000 2.305 389 A HA 0.788 5.108 4.320 0.000 0.000 0.322 389 A C -1.318 176.318 177.584 0.086 0.000 1.187 389 A CA -0.395 51.682 52.037 0.066 0.000 0.825 389 A CB 0.545 19.573 19.000 0.047 0.000 1.164 389 A HN 0.583 nan 8.150 nan 0.000 0.498 390 L N 1.806 123.097 121.223 0.114 0.000 2.354 390 L HA 0.428 4.768 4.340 0.000 0.000 0.264 390 L C -0.344 176.630 176.870 0.172 0.000 1.008 390 L CA -0.713 54.236 54.840 0.182 0.000 0.819 390 L CB 1.960 44.180 42.059 0.269 0.000 1.339 390 L HN 0.591 nan 8.230 nan 0.000 0.420 391 N N 0.911 119.718 118.700 0.177 0.000 2.426 391 N HA 0.325 5.065 4.740 0.000 0.000 0.257 391 N C -0.236 175.238 175.510 -0.059 0.000 1.002 391 N CA -0.229 52.854 53.050 0.055 0.000 0.942 391 N CB 1.574 40.074 38.487 0.021 0.000 1.112 391 N HN 0.756 nan 8.380 nan 0.000 0.499 392 T N -1.438 113.044 114.554 -0.120 0.000 2.810 392 T HA 0.213 4.563 4.350 0.000 0.000 0.277 392 T C 1.316 175.832 174.700 -0.307 0.000 0.973 392 T CA -0.525 61.389 62.100 -0.310 0.000 0.949 392 T CB 1.404 70.196 68.868 -0.126 0.000 1.075 392 T HN 0.370 nan 8.240 nan 0.000 0.537 393 K N -0.086 120.121 120.400 -0.322 0.000 2.280 393 K HA -0.112 4.208 4.320 0.000 0.000 0.202 393 K C 1.333 177.857 176.600 -0.126 0.000 1.047 393 K CA 1.475 57.637 56.287 -0.209 0.000 0.942 393 K CB -0.362 32.038 32.500 -0.166 0.000 0.739 393 K HN 0.550 nan 8.250 nan 0.000 0.457 394 D N -0.299 120.037 120.400 -0.107 0.000 2.348 394 D HA 0.003 4.643 4.640 0.000 0.000 0.216 394 D C 0.914 177.178 176.300 -0.060 0.000 0.970 394 D CA 1.182 55.141 54.000 -0.068 0.000 0.889 394 D CB 0.215 40.984 40.800 -0.052 0.000 0.912 394 D HN 0.493 nan 8.370 nan 0.000 0.524 395 G N 0.479 109.235 108.800 -0.074 0.000 2.147 395 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 395 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 395 G C 0.348 175.225 174.900 -0.038 0.000 1.005 395 G CA 0.390 45.456 45.100 -0.056 0.000 0.713 395 G HN 0.643 nan 8.290 nan 0.000 0.515 396 A N -1.122 121.676 122.820 -0.037 0.000 2.322 396 A HA 0.894 5.215 4.320 0.000 0.000 0.327 396 A C 0.074 177.655 177.584 -0.005 0.000 1.134 396 A CA -0.298 51.728 52.037 -0.018 0.000 0.831 396 A CB 1.951 20.942 19.000 -0.016 0.000 1.288 396 A HN 1.092 nan 8.150 nan 0.000 0.472 397 V N 1.855 121.774 119.914 0.008 0.000 2.465 397 V HA 0.424 4.544 4.120 0.000 0.000 0.279 397 V C 0.128 176.244 176.094 0.037 0.000 1.045 397 V CA -0.018 62.298 62.300 0.027 0.000 0.938 397 V CB 1.141 32.978 31.823 0.023 0.000 0.986 397 V HN 0.888 nan 8.190 nan 0.000 0.467 398 M N 5.771 125.410 119.600 0.065 0.000 2.311 398 M HA 0.621 5.101 4.480 0.000 0.000 0.325 398 M C -1.558 174.782 176.300 0.066 0.000 1.061 398 M CA -0.462 54.878 55.300 0.067 0.000 0.957 398 M CB 1.805 34.463 32.600 0.098 0.000 1.646 398 M HN 0.420 nan 8.290 nan 0.000 0.434 399 V N 6.113 126.053 119.914 0.042 0.000 2.483 399 V HA 0.504 4.624 4.120 0.000 0.000 0.295 399 V C -0.242 175.862 176.094 0.016 0.000 1.035 399 V CA -0.469 61.852 62.300 0.036 0.000 0.896 399 V CB 1.842 33.680 31.823 0.025 0.000 0.986 399 V HN 0.939 nan 8.190 nan 0.000 0.447 400 M N 3.484 123.092 119.600 0.014 0.000 2.383 400 M HA 0.512 4.992 4.480 0.000 0.000 0.325 400 M C -0.347 175.899 176.300 -0.090 0.000 1.092 400 M CA -0.132 55.130 55.300 -0.063 0.000 0.961 400 M CB 2.133 34.698 32.600 -0.059 0.000 1.672 400 M HN 0.662 nan 8.290 nan 0.000 0.438 401 S N 2.233 117.803 115.700 -0.216 0.000 2.513 401 S HA 0.672 5.142 4.470 0.000 0.000 0.299 401 S C -1.832 172.566 174.600 -0.337 0.000 1.087 401 S CA -0.483 57.632 58.200 -0.140 0.000 1.012 401 S CB 0.844 64.020 63.200 -0.040 0.000 1.044 401 S HN 0.552 nan 8.310 nan 0.000 0.485 402 Y N 2.158 122.495 120.300 0.062 0.000 2.526 402 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 402 Y C 0.908 176.855 175.900 0.078 0.000 0.995 402 Y CA -0.728 57.411 58.100 0.066 0.000 1.304 402 Y CB 1.812 40.306 38.460 0.057 0.000 1.096 402 Y HN 0.848 nan 8.280 nan 0.000 0.499 403 G N 1.645 110.545 108.800 0.167 0.000 4.716 403 G HA2 0.029 3.989 3.960 0.000 0.000 0.282 403 G HA3 0.029 3.989 3.960 0.000 0.000 0.282 403 G C 0.142 175.113 174.900 0.119 0.000 1.173 403 G CA -0.456 44.728 45.100 0.140 0.000 0.913 403 G HN 0.575 nan 8.290 nan 0.000 0.566 404 N N -1.074 117.708 118.700 0.136 0.000 2.177 404 N HA 0.188 4.928 4.740 0.000 0.000 0.218 404 N C -0.113 175.459 175.510 0.104 0.000 1.182 404 N CA -0.365 52.753 53.050 0.114 0.000 0.882 404 N CB 1.058 39.617 38.487 0.121 0.000 1.052 404 N HN 0.028 nan 8.380 nan 0.000 0.519 405 S N -0.495 115.269 115.700 0.107 0.000 2.566 405 S HA 0.298 4.768 4.470 0.000 0.000 0.273 405 S C -0.537 174.102 174.600 0.064 0.000 1.157 405 S CA -0.533 57.717 58.200 0.083 0.000 0.938 405 S CB 1.228 64.487 63.200 0.098 0.000 1.087 405 S HN 0.179 nan 8.310 nan 0.000 0.474 406 E N 1.644 121.867 120.200 0.038 0.000 2.479 406 E HA 0.094 4.444 4.350 0.000 0.000 0.193 406 E C 0.269 176.875 176.600 0.010 0.000 1.049 406 E CA 0.069 56.477 56.400 0.015 0.000 0.870 406 E CB 0.368 30.067 29.700 -0.001 0.000 0.944 406 E HN 0.584 nan 8.360 nan 0.000 0.492 407 E N 0.628 120.841 120.200 0.022 0.000 2.849 407 E HA 0.070 4.420 4.350 0.000 0.000 0.257 407 E C 0.377 176.989 176.600 0.020 0.000 1.306 407 E CA -0.189 56.220 56.400 0.015 0.000 1.058 407 E CB 0.373 30.084 29.700 0.017 0.000 1.249 407 E HN 0.003 nan 8.360 nan 0.000 0.638 408 D N -0.065 120.342 120.400 0.012 0.000 2.349 408 D HA -0.007 4.633 4.640 0.000 0.000 0.224 408 D C 0.086 176.403 176.300 0.028 0.000 1.029 408 D CA 0.521 54.528 54.000 0.011 0.000 0.879 408 D CB 0.389 41.188 40.800 -0.002 0.000 0.906 408 D HN 0.038 nan 8.370 nan 0.000 0.528 409 S N 0.840 116.573 115.700 0.055 0.000 2.707 409 S HA 0.159 4.629 4.470 0.000 0.000 0.303 409 S C -0.422 174.300 174.600 0.204 0.000 1.132 409 S CA -0.799 57.476 58.200 0.124 0.000 1.046 409 S CB 1.334 64.576 63.200 0.070 0.000 1.004 409 S HN -0.177 nan 8.310 nan 0.000 0.483 410 Q N 2.974 122.924 119.800 0.250 0.000 2.392 410 Q HA 0.281 4.621 4.340 0.000 0.000 0.262 410 Q C 0.166 176.387 176.000 0.368 0.000 1.003 410 Q CA 0.342 56.304 55.803 0.266 0.000 0.888 410 Q CB 0.577 29.466 28.738 0.251 0.000 1.260 410 Q HN 0.697 nan 8.270 nan 0.000 0.435 411 E N 1.077 121.434 120.200 0.262 0.000 2.250 411 E HA 0.220 4.570 4.350 0.000 0.000 0.269 411 E C -0.352 176.323 176.600 0.125 0.000 1.018 411 E CA -0.524 55.983 56.400 0.178 0.000 0.873 411 E CB 0.853 30.610 29.700 0.095 0.000 1.134 411 E HN 0.488 nan 8.360 nan 0.000 0.403 412 H N 0.254 119.184 119.070 -0.233 0.000 2.822 412 H HA 0.096 4.652 4.556 0.000 0.000 0.373 412 H C 0.301 175.581 175.328 -0.081 0.000 1.223 412 H CA -0.014 55.800 56.048 -0.390 0.000 1.436 412 H CB 0.782 30.227 29.762 -0.528 0.000 1.439 412 H HN 0.460 nan 8.280 nan 0.000 0.618 413 T N -1.719 112.925 114.554 0.151 0.000 2.916 413 T HA 0.361 4.711 4.350 0.000 0.000 0.292 413 T C 1.066 175.920 174.700 0.256 0.000 1.055 413 T CA -0.582 61.625 62.100 0.178 0.000 1.009 413 T CB 1.699 70.664 68.868 0.163 0.000 1.118 413 T HN 0.619 nan 8.240 nan 0.000 0.497 414 G N 0.298 109.239 108.800 0.236 0.000 2.985 414 G HA2 0.204 4.164 3.960 0.000 0.000 0.209 414 G HA3 0.204 4.164 3.960 0.000 0.000 0.209 414 G C 0.624 175.645 174.900 0.202 0.000 1.165 414 G CA 0.056 45.320 45.100 0.273 0.000 0.776 414 G HN 0.925 nan 8.290 nan 0.000 0.541 415 S N 0.807 116.633 115.700 0.210 0.000 2.552 415 S HA 0.121 4.591 4.470 0.000 0.000 0.289 415 S C 0.952 175.691 174.600 0.232 0.000 1.304 415 S CA -0.401 57.900 58.200 0.169 0.000 1.063 415 S CB 0.275 63.569 63.200 0.157 0.000 0.848 415 S HN 0.621 nan 8.310 nan 0.000 0.499 416 Q N 4.362 124.245 119.800 0.138 0.000 2.432 416 Q HA 0.426 4.766 4.340 0.000 0.000 0.264 416 Q C 0.030 176.191 176.000 0.269 0.000 1.035 416 Q CA -0.441 55.474 55.803 0.186 0.000 0.908 416 Q CB 0.319 29.138 28.738 0.135 0.000 1.280 416 Q HN 0.618 nan 8.270 nan 0.000 0.455 417 L N -1.499 119.933 121.223 0.348 0.000 2.322 417 L HA 0.622 4.962 4.340 0.000 0.000 0.252 417 L C -0.607 176.343 176.870 0.133 0.000 1.055 417 L CA -1.282 53.694 54.840 0.227 0.000 0.849 417 L CB 1.578 43.758 42.059 0.201 0.000 1.446 417 L HN 0.899 nan 8.230 nan 0.000 0.416 418 R N 0.961 121.485 120.500 0.039 0.000 2.623 418 R HA 0.516 4.856 4.340 0.000 0.000 0.271 418 R C -1.017 175.177 176.300 -0.176 0.000 1.043 418 R CA 0.003 56.081 56.100 -0.038 0.000 1.083 418 R CB 0.533 30.823 30.300 -0.018 0.000 0.974 418 R HN 0.777 nan 8.270 nan 0.000 0.436 419 I N 3.025 123.468 120.570 -0.212 0.000 2.534 419 I HA 0.495 4.665 4.170 0.000 0.000 0.288 419 I C -1.541 174.481 176.117 -0.158 0.000 1.077 419 I CA -0.384 60.721 61.300 -0.325 0.000 1.051 419 I CB 1.843 39.505 38.000 -0.563 0.000 1.234 419 I HN 0.789 nan 8.210 nan 0.000 0.425 420 A N 5.769 128.513 122.820 -0.127 0.000 2.401 420 A HA 1.007 5.327 4.320 0.000 0.000 0.310 420 A C -1.149 176.416 177.584 -0.031 0.000 1.075 420 A CA -0.188 51.817 52.037 -0.052 0.000 0.746 420 A CB 1.752 20.736 19.000 -0.027 0.000 1.277 420 A HN 1.059 nan 8.150 nan 0.000 0.425 421 A N 0.363 123.194 122.820 0.017 0.000 2.594 421 A HA 0.825 5.145 4.320 0.000 0.000 0.291 421 A C -1.659 176.003 177.584 0.129 0.000 1.105 421 A CA -0.434 51.633 52.037 0.050 0.000 0.694 421 A CB 1.232 20.243 19.000 0.019 0.000 1.291 421 A HN 1.943 nan 8.150 nan 0.000 0.410 422 Y N -0.027 120.270 120.300 -0.004 0.000 2.513 422 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 422 Y C 0.160 176.064 175.900 0.007 0.000 1.055 422 Y CA 0.583 58.685 58.100 0.003 0.000 1.020 422 Y CB 1.666 40.129 38.460 0.006 0.000 1.301 422 Y HN 2.382 nan 8.280 nan 0.000 0.453 423 G N 4.376 112.629 108.800 -0.912 0.000 2.483 423 G HA2 -0.053 3.907 3.960 0.000 0.000 0.521 423 G HA3 -0.053 3.907 3.960 0.000 0.000 0.521 423 G C -3.189 171.540 174.900 -0.285 0.000 1.278 423 G CA -0.816 43.907 45.100 -0.629 0.000 0.965 423 G HN 0.573 nan 8.290 nan 0.000 0.504 424 P HA 0.181 nan 4.420 nan 0.000 0.263 424 P C 0.270 177.620 177.300 0.083 0.000 1.195 424 P CA 1.123 64.189 63.100 -0.055 0.000 0.762 424 P CB 0.018 31.736 31.700 0.030 0.000 0.799 425 H N 0.994 120.019 119.070 -0.075 0.000 3.433 425 H HA -0.174 4.382 4.556 0.000 0.000 0.197 425 H C 1.264 176.568 175.328 -0.040 0.000 1.059 425 H CA 0.876 56.896 56.048 -0.047 0.000 1.185 425 H CB -1.860 27.881 29.762 -0.035 0.000 1.106 425 H HN 0.594 nan 8.280 nan 0.000 0.329 426 A N 0.981 123.804 122.820 0.005 0.000 2.019 426 A HA 0.159 4.479 4.320 0.000 0.000 0.219 426 A C 2.509 180.095 177.584 0.002 0.000 1.164 426 A CA 1.698 53.732 52.037 -0.005 0.000 0.644 426 A CB -0.473 18.498 19.000 -0.049 0.000 0.805 426 A HN 0.549 nan 8.150 nan 0.000 0.449 427 A N 0.365 123.176 122.820 -0.015 0.000 2.070 427 A HA -0.160 4.160 4.320 0.000 0.000 0.220 427 A C 1.634 179.231 177.584 0.021 0.000 1.159 427 A CA 1.383 53.416 52.037 -0.007 0.000 0.656 427 A CB -0.550 18.431 19.000 -0.030 0.000 0.800 427 A HN 0.559 nan 8.150 nan 0.000 0.453 428 N N -0.267 118.459 118.700 0.044 0.000 2.571 428 N HA -0.020 4.720 4.740 0.000 0.000 0.189 428 N C 1.043 176.596 175.510 0.072 0.000 1.154 428 N CA 0.683 53.775 53.050 0.069 0.000 0.907 428 N CB 0.366 38.914 38.487 0.102 0.000 0.977 428 N HN 0.316 nan 8.380 nan 0.000 0.449 429 V N 0.265 120.209 119.914 0.051 0.000 3.644 429 V HA 0.067 4.187 4.120 0.000 0.000 0.267 429 V C 0.731 176.847 176.094 0.037 0.000 1.277 429 V CA 0.255 62.579 62.300 0.040 0.000 1.096 429 V CB 0.638 32.467 31.823 0.009 0.000 0.828 429 V HN -0.111 nan 8.190 nan 0.000 0.446 430 V N 0.923 120.859 119.914 0.036 0.000 2.775 430 V HA 0.675 4.795 4.120 0.000 0.000 0.299 430 V C 0.979 177.101 176.094 0.047 0.000 1.062 430 V CA 0.662 62.983 62.300 0.035 0.000 1.063 430 V CB 0.202 32.041 31.823 0.026 0.000 0.994 430 V HN 0.613 nan 8.190 nan 0.000 0.483 431 G N 2.779 111.607 108.800 0.046 0.000 2.632 431 G HA2 -0.108 3.852 3.960 0.000 0.000 0.224 431 G HA3 -0.108 3.852 3.960 0.000 0.000 0.224 431 G C -0.883 174.061 174.900 0.073 0.000 1.341 431 G CA -0.036 45.096 45.100 0.053 0.000 0.880 431 G HN 1.163 nan 8.290 nan 0.000 0.566 432 L N 1.475 122.745 121.223 0.078 0.000 2.305 432 L HA 0.768 5.108 4.340 0.000 0.000 0.281 432 L C 1.073 178.014 176.870 0.119 0.000 1.085 432 L CA 1.164 56.065 54.840 0.102 0.000 0.813 432 L CB 1.243 43.355 42.059 0.088 0.000 1.157 432 L HN 1.621 nan 8.230 nan 0.000 0.436 433 T N 0.330 114.984 114.554 0.166 0.000 2.696 433 T HA 0.596 4.946 4.350 0.000 0.000 0.291 433 T C -1.050 173.764 174.700 0.190 0.000 1.095 433 T CA -0.796 61.410 62.100 0.176 0.000 1.026 433 T CB 1.384 70.372 68.868 0.200 0.000 1.390 433 T HN 0.586 nan 8.240 nan 0.000 0.513 434 D N -1.287 119.203 120.400 0.151 0.000 2.374 434 D HA 0.347 4.987 4.640 0.000 0.000 0.239 434 D C 1.093 177.389 176.300 -0.007 0.000 0.991 434 D CA -0.650 53.369 54.000 0.032 0.000 0.960 434 D CB 2.240 43.047 40.800 0.010 0.000 1.284 434 D HN 0.666 nan 8.370 nan 0.000 0.512 435 Q N -0.113 119.509 119.800 -0.296 0.000 2.170 435 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 435 Q C 1.474 177.530 176.000 0.093 0.000 0.976 435 Q CA 2.069 57.699 55.803 -0.288 0.000 0.858 435 Q CB 0.010 28.530 28.738 -0.362 0.000 0.907 435 Q HN 0.719 nan 8.270 nan 0.000 0.433 436 T N -2.219 112.368 114.554 0.056 0.000 2.951 436 T HA -0.101 4.249 4.350 0.000 0.000 0.268 436 T C 1.236 176.156 174.700 0.366 0.000 1.073 436 T CA 1.071 63.272 62.100 0.169 0.000 1.134 436 T CB -0.152 68.780 68.868 0.105 0.000 0.884 436 T HN 0.214 nan 8.240 nan 0.000 0.479 437 D N 1.148 121.729 120.400 0.302 0.000 2.144 437 D HA -0.045 4.595 4.640 0.000 0.000 0.199 437 D C 2.030 178.542 176.300 0.354 0.000 0.984 437 D CA 0.728 54.935 54.000 0.344 0.000 0.834 437 D CB -0.249 40.689 40.800 0.230 0.000 0.955 437 D HN 0.265 nan 8.370 nan 0.000 0.465 438 L N 0.752 122.177 121.223 0.337 0.000 2.043 438 L HA -0.202 4.138 4.340 0.000 0.000 0.212 438 L C 2.115 179.135 176.870 0.250 0.000 1.075 438 L CA 1.455 56.471 54.840 0.293 0.000 0.752 438 L CB -1.007 41.266 42.059 0.358 0.000 0.891 438 L HN -0.027 nan 8.230 nan 0.000 0.432 439 F N -0.841 119.188 119.950 0.130 0.000 2.095 439 F HA -0.297 4.230 4.527 0.000 0.000 0.298 439 F C 2.110 177.809 175.800 -0.168 0.000 1.104 439 F CA 1.811 59.782 58.000 -0.049 0.000 1.232 439 F CB -0.650 38.232 39.000 -0.196 0.000 0.987 439 F HN 0.166 nan 8.300 nan 0.000 0.475 440 Y N 0.274 120.603 120.300 0.048 0.000 2.293 440 Y HA -0.165 4.386 4.550 0.000 0.000 0.291 440 Y C 2.662 178.489 175.900 -0.122 0.000 1.137 440 Y CA 1.755 59.802 58.100 -0.088 0.000 1.202 440 Y CB -1.241 37.269 38.460 0.083 0.000 0.990 440 Y HN 0.027 nan 8.280 nan 0.000 0.537 441 T N -0.064 114.534 114.554 0.072 0.000 2.821 441 T HA -0.174 4.176 4.350 0.000 0.000 0.267 441 T C 1.897 176.546 174.700 -0.085 0.000 1.046 441 T CA 1.532 63.652 62.100 0.032 0.000 1.139 441 T CB -0.239 68.680 68.868 0.086 0.000 0.871 441 T HN 0.296 nan 8.240 nan 0.000 0.454 442 M N 0.635 120.157 119.600 -0.129 0.000 2.123 442 M HA 0.013 4.493 4.480 0.000 0.000 0.263 442 M C 2.445 178.580 176.300 -0.275 0.000 1.069 442 M CA 1.329 56.533 55.300 -0.161 0.000 1.133 442 M CB -0.387 32.153 32.600 -0.101 0.000 1.356 442 M HN 0.079 nan 8.290 nan 0.000 0.415 443 K N 0.973 121.103 120.400 -0.450 0.000 2.074 443 K HA -0.186 4.134 4.320 0.000 0.000 0.209 443 K C 1.883 178.315 176.600 -0.281 0.000 1.048 443 K CA 1.799 57.808 56.287 -0.464 0.000 0.926 443 K CB -0.092 31.970 32.500 -0.729 0.000 0.713 443 K HN 0.295 nan 8.250 nan 0.000 0.444 444 A N 0.585 123.262 122.820 -0.238 0.000 1.970 444 A HA 0.071 4.391 4.320 0.000 0.000 0.216 444 A C 2.246 179.603 177.584 -0.378 0.000 1.170 444 A CA 1.329 53.242 52.037 -0.206 0.000 0.645 444 A CB -0.509 18.427 19.000 -0.108 0.000 0.816 444 A HN 0.475 nan 8.150 nan 0.000 0.447 445 A N -0.095 122.426 122.820 -0.498 0.000 1.902 445 A HA -0.006 4.314 4.320 0.000 0.000 0.217 445 A C 2.004 179.388 177.584 -0.335 0.000 1.181 445 A CA 1.437 53.054 52.037 -0.700 0.000 0.623 445 A CB -0.501 18.262 19.000 -0.395 0.000 0.818 445 A HN 0.454 nan 8.150 nan 0.000 0.443 446 L N -1.227 119.864 121.223 -0.220 0.000 2.492 446 L HA 0.162 4.502 4.340 0.000 0.000 0.223 446 L C 1.624 178.428 176.870 -0.110 0.000 1.132 446 L CA 0.476 55.236 54.840 -0.133 0.000 0.850 446 L CB -0.346 41.649 42.059 -0.108 0.000 0.966 446 L HN 0.584 nan 8.230 nan 0.000 0.454 447 G N 0.762 109.483 108.800 -0.133 0.000 2.221 447 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 447 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 447 G C 0.346 175.201 174.900 -0.074 0.000 1.041 447 G CA -0.058 44.991 45.100 -0.086 0.000 0.807 447 G HN 0.195 nan 8.290 nan 0.000 0.502 448 L N 0.265 121.425 121.223 -0.105 0.000 2.747 448 L HA 0.428 4.768 4.340 0.000 0.000 0.248 448 L C 2.131 178.956 176.870 -0.074 0.000 1.191 448 L CA 1.305 56.089 54.840 -0.095 0.000 1.003 448 L CB -1.269 40.704 42.059 -0.142 0.000 1.235 448 L HN 0.664 nan 8.230 nan 0.000 0.426 449 K N 0.000 120.370 120.400 -0.050 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 449 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543