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 3hiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.060 0.000 1.182 1 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 2 I N 5.331 125.866 120.570 -0.058 0.000 2.325 2 I HA 0.522 4.692 4.170 0.000 0.000 0.291 2 I C -0.027 175.977 176.117 -0.188 0.000 1.019 2 I CA -0.371 60.849 61.300 -0.133 0.000 1.302 2 I CB 1.245 39.203 38.000 -0.071 0.000 1.401 2 I HN 0.493 nan 8.210 nan 0.000 0.485 3 I N 7.441 127.812 120.570 -0.331 0.000 2.406 3 I HA 0.365 4.536 4.170 0.000 0.000 0.290 3 I C -0.960 174.871 176.117 -0.476 0.000 0.999 3 I CA -0.676 60.481 61.300 -0.240 0.000 1.124 3 I CB 1.450 39.390 38.000 -0.101 0.000 1.289 3 I HN 0.317 nan 8.210 nan 0.000 0.441 4 Y N 3.512 123.904 120.300 0.153 0.000 2.536 4 Y HA 0.588 5.138 4.550 0.001 0.000 0.347 4 Y C -0.206 175.889 175.900 0.324 0.000 1.000 4 Y CA -0.907 57.325 58.100 0.220 0.000 1.051 4 Y CB 1.860 40.434 38.460 0.188 0.000 1.259 4 Y HN 0.442 nan 8.280 nan 0.000 0.468 5 E N 1.964 122.464 120.200 0.499 0.000 2.293 5 E HA 0.553 4.903 4.350 0.000 0.000 0.270 5 E C -1.917 174.744 176.600 0.102 0.000 0.879 5 E CA -1.116 55.438 56.400 0.257 0.000 0.756 5 E CB 3.203 33.001 29.700 0.163 0.000 1.208 5 E HN 0.343 nan 8.360 nan 0.000 0.428 6 L N 2.758 123.858 121.223 -0.206 0.000 2.404 6 L HA 0.365 4.706 4.340 0.000 0.000 0.272 6 L C -1.048 175.751 176.870 -0.118 0.000 0.980 6 L CA -0.539 54.105 54.840 -0.326 0.000 0.836 6 L CB 1.458 42.999 42.059 -0.863 0.000 1.238 6 L HN 0.407 nan 8.230 nan 0.000 0.408 7 N N 4.706 123.389 118.700 -0.029 0.000 2.442 7 N HA 0.181 4.922 4.740 0.000 0.000 0.265 7 N C 0.563 176.071 175.510 -0.003 0.000 1.138 7 N CA 0.028 53.078 53.050 -0.000 0.000 0.956 7 N CB 1.039 39.542 38.487 0.027 0.000 1.067 7 N HN 0.769 nan 8.380 nan 0.000 0.474 8 L N 1.872 123.088 121.223 -0.011 0.000 2.591 8 L HA 0.122 4.463 4.340 0.000 0.000 0.228 8 L C 0.679 177.540 176.870 -0.014 0.000 1.133 8 L CA 0.324 55.152 54.840 -0.020 0.000 0.880 8 L CB -0.051 41.992 42.059 -0.027 0.000 1.033 8 L HN 0.377 nan 8.230 nan 0.000 0.450 9 Q N 0.538 120.338 119.800 0.001 0.000 2.278 9 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 9 Q C 0.780 176.793 176.000 0.023 0.000 0.928 9 Q CA 0.102 55.907 55.803 0.004 0.000 0.932 9 Q CB 1.550 30.291 28.738 0.005 0.000 1.221 9 Q HN 0.323 nan 8.270 nan 0.000 0.434 10 G N 2.934 111.749 108.800 0.025 0.000 2.305 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 10 G C 0.067 175.019 174.900 0.087 0.000 1.036 10 G CA 0.370 45.500 45.100 0.049 0.000 0.887 10 G HN 0.571 nan 8.290 nan 0.000 0.505 11 T N 1.172 115.791 114.554 0.108 0.000 2.888 11 T HA 0.489 4.839 4.350 0.000 0.000 0.301 11 T C 1.051 175.949 174.700 0.332 0.000 1.001 11 T CA 0.551 62.764 62.100 0.189 0.000 1.147 11 T CB 1.317 70.292 68.868 0.179 0.000 0.931 11 T HN 0.918 nan 8.240 nan 0.000 0.541 12 T N 0.311 114.997 114.554 0.219 0.000 2.923 12 T HA 0.447 4.797 4.350 0.000 0.000 0.281 12 T C 1.240 175.800 174.700 -0.234 0.000 0.995 12 T CA -1.144 60.990 62.100 0.058 0.000 0.985 12 T CB 1.511 70.380 68.868 0.002 0.000 1.114 12 T HN 0.437 nan 8.240 nan 0.000 0.548 13 K N 0.296 120.290 120.400 -0.676 0.000 2.032 13 K HA -0.069 4.252 4.320 0.000 0.000 0.209 13 K C 2.578 179.072 176.600 -0.178 0.000 1.048 13 K CA 1.452 57.346 56.287 -0.655 0.000 0.927 13 K CB -0.680 31.474 32.500 -0.575 0.000 0.712 13 K HN 0.706 nan 8.250 nan 0.000 0.441 14 A N 1.167 123.921 122.820 -0.111 0.000 1.972 14 A HA -0.231 4.090 4.320 0.000 0.000 0.219 14 A C 1.997 179.600 177.584 0.032 0.000 1.169 14 A CA 1.415 53.434 52.037 -0.030 0.000 0.635 14 A CB -0.371 18.615 19.000 -0.024 0.000 0.810 14 A HN 0.322 nan 8.150 nan 0.000 0.446 15 Q N -2.240 117.602 119.800 0.070 0.000 2.083 15 Q HA -0.119 4.222 4.340 0.000 0.000 0.198 15 Q C 2.000 178.137 176.000 0.228 0.000 0.969 15 Q CA 1.491 57.375 55.803 0.135 0.000 0.838 15 Q CB -0.321 28.497 28.738 0.134 0.000 0.900 15 Q HN 0.788 nan 8.270 nan 0.000 0.436 16 Y N 1.184 121.551 120.300 0.112 0.000 2.089 16 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 16 Y C 2.395 178.405 175.900 0.183 0.000 1.139 16 Y CA 1.738 59.950 58.100 0.186 0.000 1.123 16 Y CB -0.477 38.111 38.460 0.214 0.000 0.980 16 Y HN -0.022 nan 8.280 nan 0.000 0.493 17 S N -0.661 115.039 115.700 -0.001 0.000 2.370 17 S HA -0.232 4.238 4.470 0.000 0.000 0.226 17 S C 1.985 176.539 174.600 -0.078 0.000 1.033 17 S CA 1.805 59.940 58.200 -0.108 0.000 1.011 17 S CB -0.769 62.398 63.200 -0.055 0.000 0.852 17 S HN 0.586 nan 8.310 nan 0.000 0.457 18 T N 1.797 116.353 114.554 0.003 0.000 2.684 18 T HA -0.113 4.237 4.350 0.000 0.000 0.267 18 T C 1.432 176.135 174.700 0.004 0.000 1.036 18 T CA 1.505 63.612 62.100 0.012 0.000 1.148 18 T CB -0.483 68.422 68.868 0.062 0.000 0.863 18 T HN 0.469 nan 8.240 nan 0.000 0.436 19 F N 1.607 121.518 119.950 -0.065 0.000 2.126 19 F HA -0.048 4.479 4.527 0.000 0.000 0.299 19 F C 1.888 177.594 175.800 -0.156 0.000 1.096 19 F CA 1.219 59.182 58.000 -0.061 0.000 1.255 19 F CB -0.521 38.493 39.000 0.024 0.000 0.997 19 F HN 0.075 nan 8.300 nan 0.000 0.479 20 L N 0.161 121.126 121.223 -0.431 0.000 2.109 20 L HA -0.172 4.169 4.340 0.000 0.000 0.207 20 L C 2.539 179.156 176.870 -0.421 0.000 1.086 20 L CA 1.607 56.124 54.840 -0.538 0.000 0.760 20 L CB -0.700 41.109 42.059 -0.417 0.000 0.910 20 L HN 0.147 nan 8.230 nan 0.000 0.437 21 K N 0.181 120.401 120.400 -0.300 0.000 2.097 21 K HA -0.201 4.119 4.320 0.000 0.000 0.205 21 K C 2.100 178.523 176.600 -0.295 0.000 1.050 21 K CA 1.228 57.374 56.287 -0.234 0.000 0.938 21 K CB 0.066 32.477 32.500 -0.148 0.000 0.718 21 K HN 0.310 nan 8.250 nan 0.000 0.442 22 Q N 0.390 119.957 119.800 -0.388 0.000 2.124 22 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 22 Q C 2.134 177.649 176.000 -0.808 0.000 0.977 22 Q CA 1.434 56.886 55.803 -0.585 0.000 0.850 22 Q CB -0.075 28.260 28.738 -0.671 0.000 0.901 22 Q HN 0.346 nan 8.270 nan 0.000 0.429 23 L N 0.199 120.973 121.223 -0.748 0.000 1.976 23 L HA -0.224 4.116 4.340 0.000 0.000 0.209 23 L C 2.505 179.175 176.870 -0.333 0.000 1.071 23 L CA 1.516 56.021 54.840 -0.559 0.000 0.746 23 L CB -0.523 41.237 42.059 -0.498 0.000 0.890 23 L HN 0.221 nan 8.230 nan 0.000 0.432 24 R N -0.045 120.286 120.500 -0.282 0.000 2.091 24 R HA -0.175 4.165 4.340 0.000 0.000 0.238 24 R C 1.891 178.107 176.300 -0.140 0.000 1.136 24 R CA 1.662 57.657 56.100 -0.175 0.000 0.959 24 R CB -0.466 29.739 30.300 -0.159 0.000 0.856 24 R HN 0.348 nan 8.270 nan 0.000 0.437 25 D N 0.369 120.669 120.400 -0.167 0.000 2.178 25 D HA -0.154 4.486 4.640 0.000 0.000 0.202 25 D C 1.484 177.737 176.300 -0.079 0.000 0.974 25 D CA 1.007 54.940 54.000 -0.113 0.000 0.841 25 D CB -0.333 40.400 40.800 -0.112 0.000 0.953 25 D HN 0.222 nan 8.370 nan 0.000 0.478 26 D N 0.298 120.634 120.400 -0.107 0.000 2.219 26 D HA -0.093 4.547 4.640 0.000 0.000 0.205 26 D C 1.945 178.250 176.300 0.008 0.000 0.970 26 D CA 0.690 54.689 54.000 -0.001 0.000 0.851 26 D CB 0.367 41.201 40.800 0.055 0.000 0.943 26 D HN 0.382 nan 8.370 nan 0.000 0.488 27 I N -1.597 118.960 120.570 -0.023 0.000 4.139 27 I HA 0.155 4.325 4.170 0.000 0.000 0.320 27 I C 0.700 176.808 176.117 -0.015 0.000 1.290 27 I CA -0.584 60.714 61.300 -0.003 0.000 1.253 27 I CB -0.003 38.005 38.000 0.013 0.000 1.122 27 I HN -0.242 nan 8.210 nan 0.000 0.421 28 K N 2.490 122.869 120.400 -0.035 0.000 2.319 28 K HA 0.032 4.353 4.320 0.000 0.000 0.265 28 K C -0.236 176.328 176.600 -0.059 0.000 1.000 28 K CA -0.294 55.962 56.287 -0.051 0.000 0.943 28 K CB 0.805 33.267 32.500 -0.063 0.000 0.950 28 K HN 0.074 nan 8.250 nan 0.000 0.485 29 D N 2.891 123.238 120.400 -0.087 0.000 2.343 29 D HA 0.039 4.680 4.640 0.000 0.000 0.255 29 D C -1.259 174.971 176.300 -0.117 0.000 1.187 29 D CA -2.010 51.930 54.000 -0.099 0.000 0.875 29 D CB 1.202 41.925 40.800 -0.128 0.000 1.136 29 D HN 0.405 nan 8.370 nan 0.000 0.469 30 P HA -0.170 nan 4.420 nan 0.000 0.216 30 P C 0.140 177.376 177.300 -0.107 0.000 1.154 30 P CA 1.492 64.550 63.100 -0.069 0.000 0.865 30 P CB 0.303 31.979 31.700 -0.040 0.000 0.789 31 N N -1.906 116.707 118.700 -0.145 0.000 2.171 31 N HA 0.142 4.882 4.740 0.000 0.000 0.212 31 N C -0.098 175.198 175.510 -0.358 0.000 1.184 31 N CA -0.405 52.541 53.050 -0.174 0.000 0.888 31 N CB 0.191 38.639 38.487 -0.064 0.000 1.038 31 N HN 0.019 nan 8.380 nan 0.000 0.517 32 L N 1.918 122.877 121.223 -0.440 0.000 2.276 32 L HA 0.321 4.661 4.340 0.000 0.000 0.286 32 L C -0.886 175.586 176.870 -0.664 0.000 1.061 32 L CA -0.260 54.333 54.840 -0.412 0.000 0.807 32 L CB 0.175 42.079 42.059 -0.258 0.000 1.177 32 L HN 0.159 nan 8.230 nan 0.000 0.429 33 H N 4.148 123.183 119.070 -0.057 0.000 2.806 33 H HA 0.369 4.926 4.556 0.001 0.000 0.367 33 H C -1.314 174.046 175.328 0.054 0.000 1.136 33 H CA -0.502 55.530 56.048 -0.027 0.000 1.178 33 H CB 1.493 31.271 29.762 0.026 0.000 1.718 33 H HN 0.385 nan 8.280 nan 0.000 0.540 34 Y N -0.278 120.092 120.300 0.116 0.000 2.342 34 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 34 Y C 1.512 177.384 175.900 -0.046 0.000 1.067 34 Y CA -0.308 57.747 58.100 -0.076 0.000 1.128 34 Y CB 1.353 39.569 38.460 -0.406 0.000 1.200 34 Y HN 1.003 nan 8.280 nan 0.000 0.464 35 G N 1.589 110.448 108.800 0.097 0.000 2.321 35 G HA2 -0.074 3.886 3.960 0.000 0.000 0.287 35 G HA3 -0.074 3.886 3.960 0.000 0.000 0.287 35 G C 1.035 175.950 174.900 0.026 0.000 1.018 35 G CA 0.876 45.987 45.100 0.018 0.000 0.855 35 G HN 1.821 nan 8.290 nan 0.000 0.507 36 G N -1.847 106.985 108.800 0.054 0.000 2.198 36 G HA2 0.090 4.050 3.960 0.000 0.000 0.260 36 G HA3 0.090 4.050 3.960 0.000 0.000 0.260 36 G C 0.664 175.568 174.900 0.007 0.000 1.025 36 G CA 1.468 46.582 45.100 0.022 0.000 0.769 36 G HN 2.488 nan 8.290 nan 0.000 0.507 37 T N -2.446 112.137 114.554 0.049 0.000 2.944 37 T HA 0.597 4.947 4.350 0.000 0.000 0.284 37 T C 1.210 175.892 174.700 -0.031 0.000 1.010 37 T CA 0.009 62.135 62.100 0.045 0.000 1.025 37 T CB 1.637 70.600 68.868 0.158 0.000 1.079 37 T HN 0.393 nan 8.240 nan 0.000 0.516 38 N N 0.702 119.355 118.700 -0.078 0.000 2.353 38 N HA 0.032 4.773 4.740 0.000 0.000 0.185 38 N C 0.338 175.823 175.510 -0.042 0.000 1.098 38 N CA -0.182 52.727 53.050 -0.235 0.000 0.872 38 N CB -0.612 37.775 38.487 -0.166 0.000 0.970 38 N HN 0.659 nan 8.380 nan 0.000 0.467 39 L N 1.890 123.165 121.223 0.087 0.000 2.506 39 L HA 0.147 4.488 4.340 0.000 0.000 0.281 39 L C -1.799 175.195 176.870 0.206 0.000 1.228 39 L CA -1.241 53.653 54.840 0.090 0.000 0.850 39 L CB -0.208 41.839 42.059 -0.019 0.000 1.110 39 L HN 0.031 nan 8.230 nan 0.000 0.496 40 P HA 0.216 nan 4.420 nan 0.000 0.274 40 P C -1.037 176.250 177.300 -0.022 0.000 1.237 40 P CA -0.289 62.818 63.100 0.012 0.000 0.793 40 P CB 1.407 33.088 31.700 -0.033 0.000 0.977 41 V N 2.347 122.201 119.914 -0.100 0.000 2.709 41 V HA 0.302 4.422 4.120 0.000 0.000 0.308 41 V C 0.656 176.687 176.094 -0.105 0.000 1.062 41 V CA -0.969 61.241 62.300 -0.149 0.000 0.901 41 V CB 1.850 33.396 31.823 -0.461 0.000 1.003 41 V HN 0.411 nan 8.190 nan 0.000 0.425 42 I N 3.217 123.765 120.570 -0.037 0.000 2.775 42 I HA 0.053 4.224 4.170 0.000 0.000 0.290 42 I C 0.865 176.956 176.117 -0.044 0.000 1.203 42 I CA 0.291 61.586 61.300 -0.008 0.000 1.433 42 I CB 0.252 38.288 38.000 0.061 0.000 1.354 42 I HN 0.643 nan 8.210 nan 0.000 0.579 43 K N 7.380 127.758 120.400 -0.036 0.000 2.401 43 K HA 0.185 4.505 4.320 0.000 0.000 0.278 43 K C -0.264 176.320 176.600 -0.026 0.000 1.018 43 K CA -0.255 56.008 56.287 -0.040 0.000 0.981 43 K CB 0.635 33.115 32.500 -0.033 0.000 0.933 43 K HN 0.571 nan 8.250 nan 0.000 0.477 44 R N 5.388 125.872 120.500 -0.027 0.000 2.502 44 R HA 0.367 4.707 4.340 0.000 0.000 0.300 44 R C -2.472 173.815 176.300 -0.021 0.000 0.984 44 R CA -1.606 54.481 56.100 -0.021 0.000 0.882 44 R CB 1.339 31.629 30.300 -0.016 0.000 1.180 44 R HN 0.574 nan 8.270 nan 0.000 0.444 45 P HA 0.083 nan 4.420 nan 0.000 0.284 45 P C 0.356 177.643 177.300 -0.022 0.000 1.253 45 P CA -0.572 62.515 63.100 -0.022 0.000 0.800 45 P CB 1.834 33.520 31.700 -0.023 0.000 0.961 46 V N 1.823 121.723 119.914 -0.022 0.000 2.719 46 V HA 0.110 4.230 4.120 0.000 0.000 0.252 46 V C 1.097 177.180 176.094 -0.019 0.000 1.065 46 V CA 2.005 64.295 62.300 -0.018 0.000 1.086 46 V CB -0.488 31.328 31.823 -0.012 0.000 0.700 46 V HN 0.834 nan 8.190 nan 0.000 0.467 47 G N -0.232 108.551 108.800 -0.027 0.000 2.753 47 G HA2 0.629 4.590 3.960 0.000 0.000 0.285 47 G HA3 0.629 4.590 3.960 0.000 0.000 0.285 47 G C -2.478 172.409 174.900 -0.020 0.000 1.344 47 G CA -0.678 44.405 45.100 -0.028 0.000 1.050 47 G HN 0.337 nan 8.290 nan 0.000 0.532 48 P HA 0.435 nan 4.420 nan 0.000 0.279 48 P C -2.414 174.881 177.300 -0.007 0.000 1.276 48 P CA -0.966 62.123 63.100 -0.018 0.000 0.801 48 P CB 0.428 32.122 31.700 -0.011 0.000 1.127 49 P HA 0.231 nan 4.420 nan 0.000 0.276 49 P C 0.554 177.830 177.300 -0.040 0.000 1.261 49 P CA -0.453 62.648 63.100 0.002 0.000 0.800 49 P CB 1.284 33.004 31.700 0.032 0.000 1.066 50 K N -0.411 119.937 120.400 -0.087 0.000 2.155 50 K HA 0.015 4.336 4.320 0.000 0.000 0.203 50 K C -0.075 176.210 176.600 -0.524 0.000 1.052 50 K CA 0.891 56.975 56.287 -0.338 0.000 0.948 50 K CB -0.063 32.158 32.500 -0.466 0.000 0.728 50 K HN 0.376 nan 8.250 nan 0.000 0.448 51 F N 0.436 120.405 119.950 0.031 0.000 2.593 51 F HA 0.336 4.864 4.527 0.000 0.000 0.320 51 F C -0.441 175.368 175.800 0.016 0.000 1.060 51 F CA -1.580 56.438 58.000 0.030 0.000 0.940 51 F CB 1.376 40.368 39.000 -0.012 0.000 1.268 51 F HN -0.215 nan 8.300 nan 0.000 0.475 52 L N -0.278 121.092 121.223 0.245 0.000 2.279 52 L HA 0.739 5.080 4.340 0.000 0.000 0.262 52 L C -0.707 176.255 176.870 0.153 0.000 1.019 52 L CA -1.186 53.753 54.840 0.166 0.000 0.823 52 L CB 1.422 43.599 42.059 0.196 0.000 1.358 52 L HN 0.633 nan 8.230 nan 0.000 0.432 53 R N 0.543 121.110 120.500 0.111 0.000 2.393 53 R HA 0.793 5.133 4.340 0.000 0.000 0.310 53 R C -1.666 174.771 176.300 0.228 0.000 0.968 53 R CA -0.634 55.548 56.100 0.137 0.000 0.867 53 R CB 1.683 32.026 30.300 0.073 0.000 1.124 53 R HN 0.658 nan 8.270 nan 0.000 0.450 54 V N 4.781 124.871 119.914 0.293 0.000 2.398 54 V HA 0.292 4.412 4.120 0.000 0.000 0.286 54 V C -0.575 175.688 176.094 0.281 0.000 1.026 54 V CA -0.949 61.558 62.300 0.345 0.000 0.868 54 V CB 1.669 33.743 31.823 0.419 0.000 0.982 54 V HN 0.785 nan 8.190 nan 0.000 0.443 55 N N 5.201 124.039 118.700 0.231 0.000 2.426 55 N HA 0.513 5.253 4.740 0.000 0.000 0.275 55 N C -0.877 174.699 175.510 0.110 0.000 1.019 55 N CA -0.299 52.849 53.050 0.163 0.000 0.941 55 N CB 1.918 40.480 38.487 0.125 0.000 1.123 55 N HN 0.514 nan 8.380 nan 0.000 0.486 56 L N 2.405 123.690 121.223 0.104 0.000 2.277 56 L HA 0.397 4.737 4.340 0.000 0.000 0.284 56 L C 0.347 177.245 176.870 0.047 0.000 1.028 56 L CA -0.641 54.231 54.840 0.054 0.000 0.835 56 L CB 0.870 42.991 42.059 0.103 0.000 1.215 56 L HN 0.188 nan 8.230 nan 0.000 0.425 57 K N 2.899 123.313 120.400 0.023 0.000 2.172 57 K HA 0.799 5.119 4.320 0.000 0.000 0.276 57 K C -0.270 176.336 176.600 0.011 0.000 1.013 57 K CA -0.309 55.994 56.287 0.026 0.000 0.913 57 K CB 2.120 34.637 32.500 0.029 0.000 1.055 57 K HN 0.669 nan 8.250 nan 0.000 0.461 58 A N 1.053 123.878 122.820 0.008 0.000 2.552 58 A HA 0.359 4.679 4.320 0.000 0.000 0.288 58 A C 0.791 178.373 177.584 -0.005 0.000 1.193 58 A CA -0.612 51.421 52.037 -0.006 0.000 0.713 58 A CB 1.254 20.240 19.000 -0.023 0.000 1.305 58 A HN 0.566 nan 8.150 nan 0.000 0.424 59 S N -0.942 114.750 115.700 -0.013 0.000 2.356 59 S HA -0.147 4.324 4.470 0.000 0.000 0.223 59 S C 1.898 176.489 174.600 -0.015 0.000 1.032 59 S CA 2.792 60.985 58.200 -0.012 0.000 1.005 59 S CB -0.488 62.702 63.200 -0.016 0.000 0.867 59 S HN 1.111 nan 8.310 nan 0.000 0.449 60 T N -1.878 112.660 114.554 -0.026 0.000 2.985 60 T HA 0.483 4.833 4.350 0.000 0.000 0.266 60 T C 0.992 175.673 174.700 -0.032 0.000 1.076 60 T CA 0.759 62.837 62.100 -0.035 0.000 1.135 60 T CB 0.014 68.851 68.868 -0.052 0.000 0.890 60 T HN 0.592 nan 8.240 nan 0.000 0.480 61 G N -0.406 108.384 108.800 -0.017 0.000 2.323 61 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 61 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 61 G C -1.566 173.357 174.900 0.039 0.000 1.278 61 G CA -0.631 44.478 45.100 0.015 0.000 0.860 61 G HN 0.152 nan 8.290 nan 0.000 0.504 62 T N 0.162 114.776 114.554 0.100 0.000 2.823 62 T HA 0.618 4.969 4.350 0.000 0.000 0.279 62 T C -0.371 174.412 174.700 0.139 0.000 0.998 62 T CA -0.288 61.878 62.100 0.110 0.000 0.994 62 T CB 1.679 70.620 68.868 0.121 0.000 0.960 62 T HN 0.586 nan 8.240 nan 0.000 0.448 63 V N 3.200 123.175 119.914 0.103 0.000 2.435 63 V HA 0.578 4.698 4.120 0.000 0.000 0.290 63 V C 0.032 176.231 176.094 0.175 0.000 1.030 63 V CA -0.540 61.839 62.300 0.131 0.000 0.881 63 V CB 1.912 33.768 31.823 0.056 0.000 0.983 63 V HN 0.963 nan 8.190 nan 0.000 0.445 64 S N 4.978 120.775 115.700 0.161 0.000 2.607 64 S HA 0.816 5.286 4.470 0.000 0.000 0.303 64 S C -0.772 174.008 174.600 0.301 0.000 1.086 64 S CA -0.648 57.679 58.200 0.211 0.000 0.995 64 S CB 1.670 64.986 63.200 0.193 0.000 1.084 64 S HN 0.494 nan 8.310 nan 0.000 0.507 65 L N 1.326 122.792 121.223 0.405 0.000 2.381 65 L HA 0.762 5.102 4.340 0.000 0.000 0.268 65 L C -0.315 176.811 176.870 0.426 0.000 0.997 65 L CA -1.075 54.013 54.840 0.414 0.000 0.818 65 L CB 1.804 44.050 42.059 0.311 0.000 1.310 65 L HN 0.724 nan 8.230 nan 0.000 0.416 66 A N 2.806 125.834 122.820 0.348 0.000 2.260 66 A HA 0.702 5.022 4.320 0.000 0.000 0.308 66 A C -0.589 177.103 177.584 0.180 0.000 1.254 66 A CA -0.399 51.688 52.037 0.084 0.000 0.874 66 A CB 0.778 19.647 19.000 -0.218 0.000 1.153 66 A HN 0.397 nan 8.150 nan 0.000 0.527 67 V N 3.565 123.652 119.914 0.288 0.000 2.444 67 V HA 0.287 4.407 4.120 0.000 0.000 0.294 67 V C 0.157 176.512 176.094 0.434 0.000 1.022 67 V CA -0.569 61.927 62.300 0.325 0.000 0.850 67 V CB 1.496 33.460 31.823 0.235 0.000 0.992 67 V HN 1.013 nan 8.190 nan 0.000 0.426 68 Q N 3.903 123.972 119.800 0.449 0.000 2.296 68 Q HA 0.243 4.584 4.340 0.000 0.000 0.262 68 Q C 0.960 177.031 176.000 0.119 0.000 0.981 68 Q CA -0.146 55.776 55.803 0.197 0.000 0.905 68 Q CB 0.789 29.694 28.738 0.278 0.000 1.186 68 Q HN 0.608 nan 8.270 nan 0.000 0.399 69 R N 1.186 121.688 120.500 0.003 0.000 2.148 69 R HA -0.080 4.260 4.340 0.000 0.000 0.223 69 R C 2.149 178.486 176.300 0.061 0.000 1.088 69 R CA 1.355 57.481 56.100 0.042 0.000 0.985 69 R CB 0.136 30.445 30.300 0.015 0.000 0.880 69 R HN 0.735 nan 8.270 nan 0.000 0.451 70 S N 0.721 116.445 115.700 0.039 0.000 2.453 70 S HA -0.094 4.376 4.470 0.000 0.000 0.231 70 S C 1.084 175.788 174.600 0.174 0.000 1.005 70 S CA 1.046 59.286 58.200 0.067 0.000 0.949 70 S CB -0.279 62.927 63.200 0.011 0.000 0.774 70 S HN 0.617 nan 8.310 nan 0.000 0.510 71 N N -0.091 118.767 118.700 0.264 0.000 2.073 71 N HA 0.208 4.948 4.740 0.000 0.000 0.227 71 N C -0.050 175.736 175.510 0.460 0.000 1.367 71 N CA -0.039 53.301 53.050 0.484 0.000 0.775 71 N CB 0.051 38.799 38.487 0.435 0.000 1.234 71 N HN 0.205 nan 8.380 nan 0.000 0.512 72 L N 0.373 121.766 121.223 0.283 0.000 4.001 72 L HA -0.273 4.067 4.340 0.000 0.000 0.413 72 L C -0.725 176.248 176.870 0.172 0.000 1.185 72 L CA 0.674 55.605 54.840 0.150 0.000 0.963 72 L CB -2.089 39.942 42.059 -0.046 0.000 1.976 72 L HN 0.377 nan 8.230 nan 0.000 0.939 73 Y N -0.664 119.743 120.300 0.177 0.000 2.411 73 Y HA 0.287 4.837 4.550 0.000 0.000 0.333 73 Y C 0.836 176.860 175.900 0.207 0.000 1.186 73 Y CA -0.275 57.953 58.100 0.213 0.000 1.381 73 Y CB 0.898 39.581 38.460 0.372 0.000 1.273 73 Y HN -0.214 nan 8.280 nan 0.000 0.546 74 V N 4.621 124.651 119.914 0.193 0.000 2.432 74 V HA 0.242 4.363 4.120 0.000 0.000 0.275 74 V C 0.470 176.705 176.094 0.234 0.000 1.043 74 V CA 0.389 62.816 62.300 0.212 0.000 0.925 74 V CB 0.905 32.839 31.823 0.185 0.000 0.985 74 V HN 1.017 nan 8.190 nan 0.000 0.466 75 A N 4.218 127.026 122.820 -0.020 0.000 2.108 75 A HA 0.841 5.161 4.320 0.000 0.000 0.206 75 A C 0.808 178.254 177.584 -0.231 0.000 1.212 75 A CA 0.730 52.466 52.037 -0.502 0.000 0.843 75 A CB 0.354 18.800 19.000 -0.923 0.000 0.902 75 A HN 1.210 nan 8.150 nan 0.000 0.477 76 A N -1.171 121.602 122.820 -0.080 0.000 2.605 76 A HA 0.614 4.934 4.320 0.000 0.000 0.294 76 A C -1.130 176.597 177.584 0.238 0.000 1.062 76 A CA -0.390 51.665 52.037 0.030 0.000 0.682 76 A CB 0.378 19.443 19.000 0.107 0.000 1.278 76 A HN 1.245 nan 8.150 nan 0.000 0.410 77 Y N -0.408 119.933 120.300 0.068 0.000 2.605 77 Y HA 0.864 5.414 4.550 0.000 0.000 0.343 77 Y C -1.325 174.517 175.900 -0.098 0.000 1.036 77 Y CA -1.883 56.262 58.100 0.075 0.000 1.065 77 Y CB 1.482 40.048 38.460 0.176 0.000 1.288 77 Y HN 0.863 nan 8.280 nan 0.000 0.481 78 L N 2.864 123.885 121.223 -0.338 0.000 2.356 78 L HA 0.979 5.319 4.340 0.000 0.000 0.277 78 L C -1.261 175.592 176.870 -0.028 0.000 0.996 78 L CA -0.612 53.914 54.840 -0.522 0.000 0.822 78 L CB 1.457 42.830 42.059 -1.143 0.000 1.256 78 L HN 1.072 nan 8.230 nan 0.000 0.413 79 A N 4.258 127.121 122.820 0.071 0.000 2.547 79 A HA 0.568 4.888 4.320 0.000 0.000 0.297 79 A C -1.150 176.433 177.584 -0.001 0.000 1.056 79 A CA -0.848 51.272 52.037 0.137 0.000 0.688 79 A CB 1.130 20.255 19.000 0.208 0.000 1.282 79 A HN 0.635 nan 8.150 nan 0.000 0.400 80 K N 1.709 121.933 120.400 -0.293 0.000 2.448 80 K HA 0.118 4.438 4.320 0.000 0.000 0.278 80 K C 0.470 176.956 176.600 -0.189 0.000 1.009 80 K CA -0.054 55.950 56.287 -0.472 0.000 0.995 80 K CB 0.460 32.568 32.500 -0.654 0.000 0.917 80 K HN 0.848 nan 8.250 nan 0.000 0.481 81 N N 1.300 119.916 118.700 -0.139 0.000 2.431 81 N HA -0.066 4.675 4.740 0.000 0.000 0.289 81 N C 0.726 176.186 175.510 -0.084 0.000 1.277 81 N CA -0.344 52.669 53.050 -0.061 0.000 0.972 81 N CB -0.067 38.413 38.487 -0.011 0.000 1.143 81 N HN 0.527 nan 8.380 nan 0.000 0.578 82 N N -0.394 118.275 118.700 -0.052 0.000 2.089 82 N HA -0.266 4.474 4.740 0.000 0.000 0.198 82 N C 0.290 175.765 175.510 -0.058 0.000 1.017 82 N CA 1.948 54.969 53.050 -0.049 0.000 0.880 82 N CB -0.426 38.043 38.487 -0.030 0.000 1.042 82 N HN 0.561 nan 8.380 nan 0.000 0.446 83 N N 0.477 119.142 118.700 -0.059 0.000 2.322 83 N HA 0.024 4.764 4.740 0.000 0.000 0.194 83 N C -0.272 175.189 175.510 -0.082 0.000 1.126 83 N CA 0.221 53.236 53.050 -0.058 0.000 0.845 83 N CB 0.320 38.782 38.487 -0.042 0.000 0.976 83 N HN 0.190 nan 8.380 nan 0.000 0.475 84 K N -0.178 120.148 120.400 -0.123 0.000 3.281 84 K HA -0.193 4.128 4.320 0.000 0.000 0.295 84 K C -0.372 176.095 176.600 -0.221 0.000 1.233 84 K CA 0.569 56.743 56.287 -0.187 0.000 0.866 84 K CB -2.130 30.287 32.500 -0.139 0.000 1.265 84 K HN 0.497 nan 8.250 nan 0.000 0.482 85 Q N -0.372 119.325 119.800 -0.172 0.000 2.241 85 Q HA 0.433 4.773 4.340 0.000 0.000 0.254 85 Q C -0.075 175.824 176.000 -0.167 0.000 0.917 85 Q CA -0.687 55.045 55.803 -0.119 0.000 0.919 85 Q CB 0.677 29.385 28.738 -0.049 0.000 1.237 85 Q HN -0.013 nan 8.270 nan 0.000 0.434 86 F N 1.608 121.517 119.950 -0.068 0.000 2.418 86 F HA 0.291 4.819 4.527 0.000 0.000 0.341 86 F C 0.609 176.313 175.800 -0.161 0.000 1.120 86 F CA 0.312 58.248 58.000 -0.106 0.000 1.232 86 F CB 0.727 39.665 39.000 -0.102 0.000 1.175 86 F HN 0.349 nan 8.300 nan 0.000 0.569 87 R N 1.830 122.316 120.500 -0.023 0.000 2.535 87 R HA 0.720 5.061 4.340 0.000 0.000 0.274 87 R C -1.796 174.165 176.300 -0.565 0.000 1.090 87 R CA -0.665 55.245 56.100 -0.317 0.000 0.930 87 R CB 1.357 31.406 30.300 -0.419 0.000 1.223 87 R HN 0.739 nan 8.270 nan 0.000 0.441 88 A N 3.582 126.064 122.820 -0.564 0.000 2.312 88 A HA 0.653 4.973 4.320 0.000 0.000 0.326 88 A C -1.564 175.628 177.584 -0.653 0.000 1.172 88 A CA -0.382 51.342 52.037 -0.522 0.000 0.821 88 A CB 0.570 19.481 19.000 -0.148 0.000 1.166 88 A HN 0.636 nan 8.150 nan 0.000 0.493 89 Y N 0.642 120.715 120.300 -0.380 0.000 2.391 89 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 89 Y C -0.497 175.297 175.900 -0.176 0.000 0.965 89 Y CA -0.581 57.324 58.100 -0.325 0.000 1.067 89 Y CB 1.669 39.829 38.460 -0.500 0.000 1.199 89 Y HN 0.719 nan 8.280 nan 0.000 0.450 90 Y N -0.538 119.709 120.300 -0.088 0.000 2.499 90 Y HA 0.749 5.299 4.550 0.000 0.000 0.347 90 Y C -1.076 174.760 175.900 -0.106 0.000 0.987 90 Y CA -2.727 55.291 58.100 -0.137 0.000 1.044 90 Y CB 0.611 39.041 38.460 -0.049 0.000 1.245 90 Y HN 0.386 nan 8.280 nan 0.000 0.461 91 F N 1.869 121.888 119.950 0.115 0.000 2.553 91 F HA 0.148 4.675 4.527 0.000 0.000 0.356 91 F C 1.044 176.909 175.800 0.107 0.000 1.142 91 F CA -0.330 57.701 58.000 0.051 0.000 1.322 91 F CB 0.593 39.701 39.000 0.180 0.000 1.126 91 F HN 0.550 nan 8.300 nan 0.000 0.599 92 K N 1.704 122.239 120.400 0.224 0.000 2.466 92 K HA 0.202 4.522 4.320 0.000 0.000 0.278 92 K C 1.105 177.849 176.600 0.239 0.000 1.048 92 K CA 1.020 57.406 56.287 0.165 0.000 1.088 92 K CB -0.241 32.333 32.500 0.123 0.000 0.884 92 K HN 0.909 nan 8.250 nan 0.000 0.478 93 G N 3.827 112.764 108.800 0.229 0.000 2.184 93 G HA2 -0.317 3.644 3.960 0.000 0.000 0.264 93 G HA3 -0.317 3.644 3.960 0.000 0.000 0.264 93 G C -0.009 175.025 174.900 0.223 0.000 0.975 93 G CA 0.126 45.341 45.100 0.192 0.000 0.642 93 G HN 0.629 nan 8.290 nan 0.000 0.536 94 F N 1.842 121.941 119.950 0.248 0.000 2.529 94 F HA 0.452 4.979 4.527 0.000 0.000 0.365 94 F C 1.259 177.179 175.800 0.200 0.000 1.102 94 F CA 0.062 58.213 58.000 0.251 0.000 1.271 94 F CB 0.635 39.855 39.000 0.367 0.000 1.120 94 F HN 0.198 nan 8.300 nan 0.000 0.579 95 Q N 6.598 126.336 119.800 -0.103 0.000 2.815 95 Q HA 0.278 4.619 4.340 0.000 0.000 0.235 95 Q C -0.695 175.536 176.000 0.384 0.000 1.354 95 Q CA 0.320 56.164 55.803 0.069 0.000 0.953 95 Q CB 0.047 28.729 28.738 -0.094 0.000 1.613 95 Q HN 0.533 nan 8.270 nan 0.000 0.572 96 I N 0.824 121.614 120.570 0.367 0.000 2.512 96 I HA 0.292 4.462 4.170 0.000 0.000 0.287 96 I C -0.199 175.893 176.117 -0.042 0.000 1.069 96 I CA -0.587 60.837 61.300 0.208 0.000 1.056 96 I CB 1.663 39.645 38.000 -0.030 0.000 1.229 96 I HN 0.346 nan 8.210 nan 0.000 0.429 97 T N 1.410 115.956 114.554 -0.014 0.000 2.882 97 T HA 0.128 4.478 4.350 0.000 0.000 0.287 97 T C 1.342 175.955 174.700 -0.145 0.000 1.014 97 T CA 0.172 62.231 62.100 -0.067 0.000 1.049 97 T CB 1.485 70.348 68.868 -0.009 0.000 1.001 97 T HN 0.759 nan 8.240 nan 0.000 0.525 98 T N 0.494 114.964 114.554 -0.140 0.000 2.881 98 T HA -0.141 4.210 4.350 0.000 0.000 0.270 98 T C 1.565 176.206 174.700 -0.099 0.000 1.068 98 T CA 1.184 63.199 62.100 -0.142 0.000 1.131 98 T CB -0.650 68.161 68.868 -0.096 0.000 0.871 98 T HN 0.573 nan 8.240 nan 0.000 0.479 99 N N 1.432 120.091 118.700 -0.068 0.000 2.166 99 N HA -0.030 4.710 4.740 0.000 0.000 0.186 99 N C 2.096 177.567 175.510 -0.065 0.000 1.019 99 N CA 1.279 54.298 53.050 -0.052 0.000 0.856 99 N CB -0.412 38.059 38.487 -0.027 0.000 0.993 99 N HN 0.643 nan 8.380 nan 0.000 0.426 100 Q N 0.171 119.929 119.800 -0.071 0.000 2.079 100 Q HA 0.030 4.371 4.340 0.000 0.000 0.200 100 Q C 2.138 178.011 176.000 -0.212 0.000 0.974 100 Q CA 0.790 56.541 55.803 -0.087 0.000 0.840 100 Q CB -0.105 28.625 28.738 -0.013 0.000 0.898 100 Q HN 0.315 nan 8.270 nan 0.000 0.430 101 L N 0.843 121.921 121.223 -0.242 0.000 2.012 101 L HA -0.251 4.089 4.340 0.000 0.000 0.210 101 L C 1.972 178.748 176.870 -0.157 0.000 1.073 101 L CA 0.940 55.631 54.840 -0.248 0.000 0.748 101 L CB -0.526 41.431 42.059 -0.170 0.000 0.891 101 L HN 0.269 nan 8.230 nan 0.000 0.431 102 N N -0.053 118.586 118.700 -0.101 0.000 2.149 102 N HA -0.242 4.499 4.740 0.000 0.000 0.188 102 N C 1.581 177.046 175.510 -0.075 0.000 1.019 102 N CA 1.510 54.524 53.050 -0.061 0.000 0.857 102 N CB -0.641 37.817 38.487 -0.049 0.000 0.997 102 N HN 0.453 nan 8.380 nan 0.000 0.426 103 N N 0.666 119.304 118.700 -0.103 0.000 2.171 103 N HA -0.049 4.691 4.740 0.000 0.000 0.184 103 N C 1.696 177.113 175.510 -0.154 0.000 1.021 103 N CA 0.530 53.520 53.050 -0.099 0.000 0.854 103 N CB 0.041 38.484 38.487 -0.074 0.000 0.994 103 N HN 0.141 nan 8.380 nan 0.000 0.426 104 L N -0.374 120.671 121.223 -0.297 0.000 2.072 104 L HA -0.025 4.316 4.340 0.000 0.000 0.205 104 L C 0.222 176.838 176.870 -0.423 0.000 1.079 104 L CA 0.812 55.341 54.840 -0.517 0.000 0.752 104 L CB -0.094 41.362 42.059 -1.004 0.000 0.906 104 L HN 0.086 nan 8.230 nan 0.000 0.436 105 F N -0.976 118.910 119.950 -0.106 0.000 2.449 105 F HA 0.341 4.869 4.527 0.000 0.000 0.329 105 F C -1.774 173.940 175.800 -0.144 0.000 1.245 105 F CA -3.023 54.893 58.000 -0.140 0.000 1.193 105 F CB -0.114 38.799 39.000 -0.144 0.000 1.425 105 F HN -0.198 nan 8.300 nan 0.000 0.544 106 P HA -0.165 nan 4.420 nan 0.000 0.221 106 P C 0.962 178.230 177.300 -0.053 0.000 1.145 106 P CA 1.363 64.448 63.100 -0.025 0.000 0.795 106 P CB 0.275 31.951 31.700 -0.039 0.000 0.775 107 E N -0.641 119.482 120.200 -0.128 0.000 2.338 107 E HA 0.029 4.379 4.350 0.000 0.000 0.197 107 E C 1.025 177.580 176.600 -0.074 0.000 1.007 107 E CA 0.830 57.107 56.400 -0.204 0.000 0.849 107 E CB -0.334 28.946 29.700 -0.700 0.000 0.774 107 E HN 0.154 nan 8.360 nan 0.000 0.506 108 A N 0.831 123.629 122.820 -0.037 0.000 3.253 108 A HA 0.265 4.585 4.320 0.000 0.000 0.290 108 A C -0.292 177.292 177.584 0.000 0.000 0.950 108 A CA -0.614 51.417 52.037 -0.011 0.000 0.986 108 A CB 0.066 19.036 19.000 -0.050 0.000 1.104 108 A HN -0.032 nan 8.150 nan 0.000 0.481 109 T N 0.941 115.493 114.554 -0.004 0.000 2.851 109 T HA 0.560 4.910 4.350 0.000 0.000 0.298 109 T C 0.668 175.361 174.700 -0.013 0.000 0.977 109 T CA 1.135 63.229 62.100 -0.009 0.000 1.126 109 T CB 0.986 69.847 68.868 -0.012 0.000 0.916 109 T HN 1.947 nan 8.240 nan 0.000 0.529 110 G N 0.997 109.787 108.800 -0.017 0.000 2.699 110 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 110 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 110 G C 0.726 175.619 174.900 -0.012 0.000 1.301 110 G CA -0.338 44.753 45.100 -0.015 0.000 0.816 110 G HN 1.293 nan 8.290 nan 0.000 0.595 111 V N -1.303 118.609 119.914 -0.004 0.000 2.809 111 V HA 0.109 4.229 4.120 0.000 0.000 0.256 111 V C 2.660 178.759 176.094 0.008 0.000 1.080 111 V CA 2.761 65.068 62.300 0.012 0.000 1.102 111 V CB -0.197 31.640 31.823 0.023 0.000 0.705 111 V HN 2.181 nan 8.190 nan 0.000 0.475 112 S N 0.350 116.048 115.700 -0.004 0.000 2.555 112 S HA 0.013 4.483 4.470 0.000 0.000 0.230 112 S C 1.329 175.909 174.600 -0.033 0.000 0.978 112 S CA 0.946 59.139 58.200 -0.012 0.000 0.934 112 S CB -0.703 62.492 63.200 -0.008 0.000 0.766 112 S HN 0.693 nan 8.310 nan 0.000 0.533 113 N N 1.219 119.895 118.700 -0.041 0.000 2.204 113 N HA 0.241 4.981 4.740 0.000 0.000 0.219 113 N C -0.741 174.693 175.510 -0.126 0.000 1.151 113 N CA 0.035 53.038 53.050 -0.079 0.000 0.867 113 N CB 0.717 39.174 38.487 -0.049 0.000 1.043 113 N HN 0.604 nan 8.380 nan 0.000 0.516 114 Q N 0.527 120.282 119.800 -0.075 0.000 2.304 114 Q HA 0.344 4.684 4.340 0.000 0.000 0.270 114 Q C -1.149 174.881 176.000 0.048 0.000 1.035 114 Q CA -0.389 55.407 55.803 -0.012 0.000 0.781 114 Q CB 2.862 31.643 28.738 0.071 0.000 1.261 114 Q HN 0.025 nan 8.270 nan 0.000 0.444 115 Q N 2.227 121.989 119.800 -0.063 0.000 2.292 115 Q HA 0.236 4.576 4.340 0.000 0.000 0.270 115 Q C -1.327 174.383 176.000 -0.483 0.000 1.024 115 Q CA -0.401 55.306 55.803 -0.160 0.000 0.768 115 Q CB 1.920 30.577 28.738 -0.135 0.000 1.250 115 Q HN 0.656 nan 8.270 nan 0.000 0.447 116 E N 4.170 123.959 120.200 -0.685 0.000 2.344 116 E HA 0.145 4.496 4.350 0.000 0.000 0.270 116 E C -0.539 175.827 176.600 -0.390 0.000 1.021 116 E CA -0.193 55.646 56.400 -0.935 0.000 0.887 116 E CB 0.652 30.037 29.700 -0.525 0.000 0.997 116 E HN 0.572 nan 8.360 nan 0.000 0.429 117 L N 3.162 124.164 121.223 -0.368 0.000 2.467 117 L HA 0.114 4.455 4.340 0.000 0.000 0.270 117 L C 1.681 178.475 176.870 -0.126 0.000 1.205 117 L CA 0.087 54.771 54.840 -0.260 0.000 0.828 117 L CB 0.518 42.247 42.059 -0.551 0.000 1.101 117 L HN 0.819 nan 8.230 nan 0.000 0.479 118 G N 1.163 109.975 108.800 0.020 0.000 2.776 118 G HA2 -0.087 3.874 3.960 0.000 0.000 0.209 118 G HA3 -0.087 3.874 3.960 0.000 0.000 0.209 118 G C 0.014 175.051 174.900 0.229 0.000 1.145 118 G CA 0.363 45.543 45.100 0.132 0.000 0.791 118 G HN 0.632 nan 8.290 nan 0.000 0.530 119 Y N -2.428 117.954 120.300 0.138 0.000 2.545 119 Y HA 0.763 5.313 4.550 0.000 0.000 0.348 119 Y C 0.438 176.500 175.900 0.270 0.000 1.002 119 Y CA -1.935 56.269 58.100 0.172 0.000 1.039 119 Y CB 0.751 39.307 38.460 0.159 0.000 1.271 119 Y HN 0.060 nan 8.280 nan 0.000 0.467 120 G N 0.646 109.636 108.800 0.316 0.000 2.557 120 G HA2 0.387 4.347 3.960 0.000 0.000 0.292 120 G HA3 0.387 4.347 3.960 0.000 0.000 0.292 120 G C -0.431 174.452 174.900 -0.028 0.000 1.237 120 G CA -0.813 44.410 45.100 0.205 0.000 0.978 120 G HN 0.761 nan 8.290 nan 0.000 0.498 121 E N -0.291 119.725 120.200 -0.306 0.000 2.427 121 E HA 0.055 4.406 4.350 0.000 0.000 0.196 121 E C 1.606 177.965 176.600 -0.401 0.000 1.028 121 E CA 0.377 56.219 56.400 -0.930 0.000 0.864 121 E CB -0.082 29.429 29.700 -0.314 0.000 0.813 121 E HN 0.380 nan 8.360 nan 0.000 0.514 122 S N -0.170 115.459 115.700 -0.119 0.000 2.580 122 S HA 0.089 4.559 4.470 0.000 0.000 0.274 122 S C 0.567 175.176 174.600 0.016 0.000 1.329 122 S CA -0.741 57.431 58.200 -0.046 0.000 1.036 122 S CB 0.477 63.709 63.200 0.052 0.000 0.919 122 S HN 0.018 nan 8.310 nan 0.000 0.515 123 Y N 2.450 122.807 120.300 0.096 0.000 2.102 123 Y HA -0.018 4.532 4.550 0.000 0.000 0.280 123 Y C -0.628 175.338 175.900 0.110 0.000 1.178 123 Y CA 1.525 59.687 58.100 0.103 0.000 1.146 123 Y CB -2.424 36.119 38.460 0.138 0.000 0.968 123 Y HN 0.576 nan 8.280 nan 0.000 0.504 124 P HA -0.144 nan 4.420 nan 0.000 0.218 124 P C 1.592 178.966 177.300 0.124 0.000 1.149 124 P CA 1.615 64.820 63.100 0.175 0.000 0.817 124 P CB -0.006 31.752 31.700 0.097 0.000 0.785 125 Q N -0.575 119.305 119.800 0.134 0.000 2.016 125 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 125 Q C 2.262 178.338 176.000 0.128 0.000 0.978 125 Q CA 1.366 57.260 55.803 0.152 0.000 0.833 125 Q CB -0.814 28.050 28.738 0.211 0.000 0.895 125 Q HN 0.349 nan 8.270 nan 0.000 0.427 126 I N 0.844 121.524 120.570 0.183 0.000 2.252 126 I HA -0.296 3.874 4.170 0.000 0.000 0.245 126 I C 2.523 178.646 176.117 0.010 0.000 1.102 126 I CA 1.091 62.475 61.300 0.140 0.000 1.385 126 I CB -0.378 37.782 38.000 0.267 0.000 1.064 126 I HN 0.221 nan 8.210 nan 0.000 0.414 127 Q N 0.590 120.434 119.800 0.073 0.000 2.077 127 Q HA -0.285 4.056 4.340 0.000 0.000 0.206 127 Q C 1.996 177.985 176.000 -0.018 0.000 0.989 127 Q CA 2.283 58.105 55.803 0.032 0.000 0.853 127 Q CB -0.395 28.381 28.738 0.064 0.000 0.907 127 Q HN 0.492 nan 8.270 nan 0.000 0.418 128 N N 0.186 118.875 118.700 -0.019 0.000 2.120 128 N HA -0.149 4.591 4.740 0.000 0.000 0.188 128 N C 1.608 177.051 175.510 -0.111 0.000 1.024 128 N CA 1.415 54.440 53.050 -0.041 0.000 0.852 128 N CB -0.144 38.336 38.487 -0.013 0.000 1.003 128 N HN 0.247 nan 8.380 nan 0.000 0.424 129 A N 0.160 122.836 122.820 -0.240 0.000 1.933 129 A HA 0.027 4.348 4.320 0.000 0.000 0.218 129 A C 2.282 179.717 177.584 -0.249 0.000 1.175 129 A CA 1.836 53.627 52.037 -0.411 0.000 0.628 129 A CB -1.158 17.130 19.000 -1.187 0.000 0.814 129 A HN 0.466 nan 8.150 nan 0.000 0.444 130 A N -2.034 120.682 122.820 -0.173 0.000 2.016 130 A HA 0.358 4.678 4.320 0.000 0.000 0.217 130 A C 2.082 179.631 177.584 -0.058 0.000 1.162 130 A CA 1.501 53.485 52.037 -0.088 0.000 0.662 130 A CB -0.924 18.048 19.000 -0.046 0.000 0.812 130 A HN 1.942 nan 8.150 nan 0.000 0.450 131 G N -2.265 106.503 108.800 -0.053 0.000 2.143 131 G HA2 -0.070 3.890 3.960 0.000 0.000 0.249 131 G HA3 -0.070 3.890 3.960 0.000 0.000 0.249 131 G C 0.106 174.991 174.900 -0.025 0.000 0.981 131 G CA 0.475 45.554 45.100 -0.034 0.000 0.665 131 G HN 1.507 nan 8.290 nan 0.000 0.528 132 V N 0.393 120.292 119.914 -0.024 0.000 3.048 132 V HA 0.800 4.920 4.120 0.000 0.000 0.303 132 V C 0.448 176.528 176.094 -0.023 0.000 1.214 132 V CA 0.333 62.619 62.300 -0.023 0.000 0.984 132 V CB 2.300 34.108 31.823 -0.025 0.000 1.054 132 V HN 1.064 nan 8.190 nan 0.000 0.430 133 T N 2.382 116.918 114.554 -0.030 0.000 2.899 133 T HA 0.442 4.792 4.350 0.000 0.000 0.284 133 T C 1.195 175.848 174.700 -0.078 0.000 1.004 133 T CA -0.343 61.729 62.100 -0.046 0.000 1.043 133 T CB 1.142 69.981 68.868 -0.049 0.000 1.013 133 T HN 0.702 nan 8.240 nan 0.000 0.518 134 R N 0.374 120.794 120.500 -0.132 0.000 2.134 134 R HA -0.206 4.134 4.340 0.000 0.000 0.248 134 R C 2.690 178.912 176.300 -0.130 0.000 1.143 134 R CA 2.232 58.226 56.100 -0.177 0.000 0.957 134 R CB -0.396 29.707 30.300 -0.327 0.000 0.867 134 R HN 0.725 nan 8.270 nan 0.000 0.441 135 Q N 0.252 119.979 119.800 -0.121 0.000 2.046 135 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 135 Q C 2.185 178.143 176.000 -0.070 0.000 0.975 135 Q CA 1.600 57.347 55.803 -0.095 0.000 0.836 135 Q CB 0.031 28.714 28.738 -0.090 0.000 0.896 135 Q HN 0.490 nan 8.270 nan 0.000 0.428 136 Q N -0.067 119.696 119.800 -0.060 0.000 2.119 136 Q HA -0.075 4.266 4.340 0.000 0.000 0.201 136 Q C 1.969 177.941 176.000 -0.046 0.000 0.972 136 Q CA 1.264 57.039 55.803 -0.047 0.000 0.847 136 Q CB -0.148 28.567 28.738 -0.038 0.000 0.903 136 Q HN 0.330 nan 8.270 nan 0.000 0.433 137 A N 0.864 123.654 122.820 -0.050 0.000 1.972 137 A HA 0.177 4.498 4.320 0.000 0.000 0.219 137 A C 1.283 178.839 177.584 -0.045 0.000 1.169 137 A CA 1.115 53.126 52.037 -0.044 0.000 0.635 137 A CB -1.079 17.894 19.000 -0.044 0.000 0.810 137 A HN 0.446 nan 8.150 nan 0.000 0.446 138 G N -2.172 106.597 108.800 -0.053 0.000 2.796 138 G HA2 -0.067 3.893 3.960 0.000 0.000 0.226 138 G HA3 -0.067 3.893 3.960 0.000 0.000 0.226 138 G C -0.565 174.306 174.900 -0.049 0.000 1.381 138 G CA -0.052 45.018 45.100 -0.051 0.000 0.867 138 G HN 0.922 nan 8.290 nan 0.000 0.552 139 L N -0.054 121.140 121.223 -0.048 0.000 2.415 139 L HA 0.856 5.196 4.340 0.000 0.000 0.256 139 L C 0.591 177.418 176.870 -0.072 0.000 1.010 139 L CA -0.250 54.562 54.840 -0.047 0.000 0.826 139 L CB 2.343 44.388 42.059 -0.024 0.000 1.405 139 L HN 2.264 nan 8.230 nan 0.000 0.410 140 G N 0.411 109.150 108.800 -0.102 0.000 2.345 140 G HA2 0.149 4.109 3.960 0.000 0.000 0.310 140 G HA3 0.149 4.109 3.960 0.000 0.000 0.310 140 G C -0.040 174.723 174.900 -0.227 0.000 1.476 140 G CA -0.827 44.170 45.100 -0.172 0.000 0.978 140 G HN 0.341 nan 8.290 nan 0.000 0.656 141 I N 0.261 120.613 120.570 -0.364 0.000 2.179 141 I HA -0.110 4.060 4.170 0.000 0.000 0.242 141 I C 2.746 178.715 176.117 -0.246 0.000 1.088 141 I CA 1.534 62.615 61.300 -0.364 0.000 1.357 141 I CB -0.544 37.121 38.000 -0.558 0.000 1.051 141 I HN 0.606 nan 8.210 nan 0.000 0.409 142 K N 0.504 120.750 120.400 -0.256 0.000 2.097 142 K HA -0.137 4.183 4.320 0.000 0.000 0.205 142 K C 2.071 178.603 176.600 -0.112 0.000 1.050 142 K CA 0.769 56.955 56.287 -0.168 0.000 0.938 142 K CB -0.015 32.386 32.500 -0.164 0.000 0.718 142 K HN 0.263 nan 8.250 nan 0.000 0.442 143 K N 1.040 121.373 120.400 -0.111 0.000 2.020 143 K HA -0.187 4.133 4.320 0.000 0.000 0.212 143 K C 2.204 178.782 176.600 -0.037 0.000 1.050 143 K CA 1.040 57.285 56.287 -0.069 0.000 0.929 143 K CB -0.517 31.942 32.500 -0.068 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.443 144 L N 1.156 122.353 121.223 -0.043 0.000 1.989 144 L HA -0.165 4.175 4.340 0.000 0.000 0.211 144 L C 2.320 179.220 176.870 0.050 0.000 1.071 144 L CA 2.216 57.067 54.840 0.018 0.000 0.749 144 L CB -0.932 41.122 42.059 -0.009 0.000 0.890 144 L HN 0.182 nan 8.230 nan 0.000 0.431 145 A N -0.555 122.258 122.820 -0.013 0.000 1.883 145 A HA -0.293 4.027 4.320 0.000 0.000 0.217 145 A C 2.230 179.800 177.584 -0.024 0.000 1.186 145 A CA 1.961 53.985 52.037 -0.021 0.000 0.624 145 A CB -0.949 18.018 19.000 -0.054 0.000 0.822 145 A HN 0.641 nan 8.150 nan 0.000 0.444 146 E N 1.137 121.318 120.200 -0.031 0.000 2.049 146 E HA -0.211 4.139 4.350 0.000 0.000 0.198 146 E C 2.127 178.717 176.600 -0.017 0.000 1.007 146 E CA 2.618 58.999 56.400 -0.031 0.000 0.809 146 E CB -0.599 29.080 29.700 -0.036 0.000 0.749 146 E HN 0.638 nan 8.360 nan 0.000 0.450 147 S N -0.307 115.406 115.700 0.023 0.000 2.399 147 S HA -0.215 4.255 4.470 0.000 0.000 0.231 147 S C 2.208 176.819 174.600 0.019 0.000 1.022 147 S CA 1.432 59.671 58.200 0.065 0.000 0.983 147 S CB -0.494 62.794 63.200 0.147 0.000 0.803 147 S HN 0.423 nan 8.310 nan 0.000 0.480 148 M N 2.330 121.922 119.600 -0.014 0.000 2.296 148 M HA -0.093 4.387 4.480 0.000 0.000 0.265 148 M C 2.278 178.420 176.300 -0.264 0.000 1.064 148 M CA 1.767 56.891 55.300 -0.294 0.000 1.109 148 M CB -0.681 31.814 32.600 -0.175 0.000 1.396 148 M HN 0.713 nan 8.290 nan 0.000 0.430 149 T N -1.801 112.669 114.554 -0.140 0.000 2.977 149 T HA -0.094 4.256 4.350 0.000 0.000 0.271 149 T C 1.389 176.015 174.700 -0.123 0.000 1.105 149 T CA 0.803 62.833 62.100 -0.117 0.000 1.116 149 T CB -0.307 68.515 68.868 -0.076 0.000 0.878 149 T HN 0.270 nan 8.240 nan 0.000 0.509 150 K N 1.402 121.722 120.400 -0.134 0.000 2.487 150 K HA 0.221 4.541 4.320 0.000 0.000 0.192 150 K C 1.881 178.391 176.600 -0.149 0.000 1.027 150 K CA 0.625 56.844 56.287 -0.114 0.000 1.054 150 K CB 0.329 32.783 32.500 -0.076 0.000 0.824 150 K HN 0.640 nan 8.250 nan 0.000 0.510 151 V N -3.373 116.402 119.914 -0.231 0.000 3.497 151 V HA 0.257 4.377 4.120 0.000 0.000 0.272 151 V C 0.318 176.319 176.094 -0.155 0.000 1.474 151 V CA -0.468 61.705 62.300 -0.212 0.000 1.025 151 V CB -0.060 31.542 31.823 -0.367 0.000 0.820 151 V HN -0.031 nan 8.190 nan 0.000 0.437 152 N N 2.660 121.250 118.700 -0.183 0.000 2.555 152 N HA 0.402 5.143 4.740 0.000 0.000 0.244 152 N C 1.144 176.583 175.510 -0.118 0.000 1.114 152 N CA 0.988 53.953 53.050 -0.142 0.000 0.963 152 N CB 0.080 38.480 38.487 -0.146 0.000 1.276 152 N HN 0.858 nan 8.380 nan 0.000 0.510 153 G N 1.726 110.450 108.800 -0.128 0.000 2.221 153 G HA2 -0.205 3.755 3.960 0.000 0.000 0.265 153 G HA3 -0.205 3.755 3.960 0.000 0.000 0.265 153 G C -0.013 174.827 174.900 -0.099 0.000 1.041 153 G CA 0.775 45.794 45.100 -0.136 0.000 0.807 153 G HN 0.910 nan 8.290 nan 0.000 0.502 154 V N -4.016 115.848 119.914 -0.082 0.000 3.141 154 V HA 0.976 5.097 4.120 0.000 0.000 0.312 154 V C 0.663 176.730 176.094 -0.044 0.000 1.157 154 V CA -0.742 61.521 62.300 -0.062 0.000 1.041 154 V CB 1.467 33.252 31.823 -0.062 0.000 1.071 154 V HN 1.862 nan 8.190 nan 0.000 0.441 155 A N 1.671 124.471 122.820 -0.033 0.000 2.531 155 A HA 0.369 4.690 4.320 0.000 0.000 0.236 155 A C 0.591 178.165 177.584 -0.017 0.000 1.062 155 A CA -0.013 52.014 52.037 -0.016 0.000 0.760 155 A CB -0.131 18.861 19.000 -0.014 0.000 0.995 155 A HN 1.030 nan 8.150 nan 0.000 0.501 156 R N 1.936 122.435 120.500 -0.001 0.000 2.401 156 R HA 0.375 4.715 4.340 0.000 0.000 0.299 156 R C -1.353 174.936 176.300 -0.018 0.000 1.064 156 R CA 0.038 56.123 56.100 -0.024 0.000 1.000 156 R CB 0.191 30.473 30.300 -0.030 0.000 0.973 156 R HN 0.448 nan 8.270 nan 0.000 0.438 157 V N 5.238 125.136 119.914 -0.026 0.000 2.443 157 V HA 0.068 4.188 4.120 0.000 0.000 0.293 157 V C 1.093 177.183 176.094 -0.006 0.000 1.021 157 V CA -0.581 61.711 62.300 -0.013 0.000 0.848 157 V CB 1.410 33.222 31.823 -0.017 0.000 0.998 157 V HN 0.953 nan 8.190 nan 0.000 0.424 158 E N 4.646 124.855 120.200 0.014 0.000 2.085 158 E HA -0.257 4.093 4.350 0.000 0.000 0.194 158 E C 1.962 178.568 176.600 0.010 0.000 0.994 158 E CA 2.006 58.433 56.400 0.045 0.000 0.801 158 E CB 0.156 29.901 29.700 0.075 0.000 0.743 158 E HN 0.697 nan 8.360 nan 0.000 0.453 159 K N 0.144 120.534 120.400 -0.016 0.000 2.057 159 K HA -0.180 4.140 4.320 0.000 0.000 0.206 159 K C 1.448 178.038 176.600 -0.017 0.000 1.050 159 K CA 1.850 58.116 56.287 -0.035 0.000 0.935 159 K CB 0.008 32.489 32.500 -0.032 0.000 0.715 159 K HN 0.093 nan 8.250 nan 0.000 0.439 160 D N 0.795 121.189 120.400 -0.010 0.000 2.117 160 D HA -0.191 4.449 4.640 0.000 0.000 0.198 160 D C 1.787 178.097 176.300 0.016 0.000 0.982 160 D CA 1.140 55.137 54.000 -0.005 0.000 0.828 160 D CB -0.224 40.562 40.800 -0.023 0.000 0.967 160 D HN 0.466 nan 8.370 nan 0.000 0.464 161 E N 0.791 120.996 120.200 0.008 0.000 2.058 161 E HA -0.205 4.145 4.350 0.000 0.000 0.194 161 E C 1.951 178.606 176.600 0.092 0.000 0.997 161 E CA 1.281 57.690 56.400 0.015 0.000 0.801 161 E CB -0.037 29.668 29.700 0.009 0.000 0.746 161 E HN 0.165 nan 8.360 nan 0.000 0.450 162 A N 1.068 123.943 122.820 0.091 0.000 1.933 162 A HA -0.143 4.177 4.320 0.000 0.000 0.218 162 A C 2.153 179.771 177.584 0.057 0.000 1.175 162 A CA 1.283 53.371 52.037 0.084 0.000 0.628 162 A CB -0.620 18.301 19.000 -0.132 0.000 0.814 162 A HN 0.399 nan 8.150 nan 0.000 0.444 163 L N -1.304 119.942 121.223 0.038 0.000 2.046 163 L HA -0.080 4.261 4.340 0.000 0.000 0.208 163 L C 2.201 179.103 176.870 0.053 0.000 1.077 163 L CA 2.327 57.188 54.840 0.034 0.000 0.747 163 L CB -0.775 41.298 42.059 0.023 0.000 0.896 163 L HN 0.452 nan 8.230 nan 0.000 0.432 164 F N -0.195 119.717 119.950 -0.064 0.000 2.095 164 F HA -0.238 4.290 4.527 0.000 0.000 0.298 164 F C 2.026 177.789 175.800 -0.061 0.000 1.104 164 F CA 1.914 59.862 58.000 -0.086 0.000 1.232 164 F CB -0.578 38.328 39.000 -0.157 0.000 0.987 164 F HN 0.064 nan 8.300 nan 0.000 0.475 165 L N -0.364 120.656 121.223 -0.338 0.000 2.042 165 L HA -0.222 4.118 4.340 0.000 0.000 0.210 165 L C 2.511 179.307 176.870 -0.124 0.000 1.076 165 L CA 1.123 55.774 54.840 -0.316 0.000 0.749 165 L CB -0.839 41.247 42.059 0.045 0.000 0.893 165 L HN 0.303 nan 8.230 nan 0.000 0.432 166 L N 0.008 121.223 121.223 -0.013 0.000 2.042 166 L HA -0.230 4.111 4.340 0.000 0.000 0.210 166 L C 2.263 179.131 176.870 -0.003 0.000 1.076 166 L CA 1.863 56.736 54.840 0.056 0.000 0.749 166 L CB -0.273 41.814 42.059 0.048 0.000 0.893 166 L HN 0.108 nan 8.230 nan 0.000 0.432 167 I N -2.372 118.148 120.570 -0.083 0.000 2.406 167 I HA -0.190 3.981 4.170 0.000 0.000 0.249 167 I C 2.384 178.440 176.117 -0.103 0.000 1.122 167 I CA 0.741 61.996 61.300 -0.075 0.000 1.431 167 I CB -0.220 37.745 38.000 -0.059 0.000 1.087 167 I HN 0.085 nan 8.210 nan 0.000 0.424 168 V N 1.056 120.814 119.914 -0.259 0.000 2.548 168 V HA -0.165 3.955 4.120 0.000 0.000 0.249 168 V C 2.523 178.561 176.094 -0.093 0.000 1.055 168 V CA 1.796 63.943 62.300 -0.254 0.000 1.065 168 V CB 0.172 31.606 31.823 -0.648 0.000 0.681 168 V HN 0.423 nan 8.190 nan 0.000 0.462 169 V N -1.329 118.548 119.914 -0.063 0.000 2.490 169 V HA -0.284 3.836 4.120 0.000 0.000 0.250 169 V C 2.083 178.200 176.094 0.039 0.000 1.061 169 V CA 2.310 64.608 62.300 -0.003 0.000 1.064 169 V CB -0.833 30.978 31.823 -0.021 0.000 0.670 169 V HN 0.654 nan 8.190 nan 0.000 0.461 170 Q N -0.848 118.995 119.800 0.071 0.000 2.137 170 Q HA 0.096 4.436 4.340 0.000 0.000 0.198 170 Q C 2.217 178.283 176.000 0.110 0.000 0.960 170 Q CA 1.365 57.222 55.803 0.090 0.000 0.847 170 Q CB -0.143 28.633 28.738 0.062 0.000 0.915 170 Q HN 0.501 nan 8.270 nan 0.000 0.448 171 M N -0.446 119.218 119.600 0.107 0.000 2.492 171 M HA -0.017 4.463 4.480 0.000 0.000 0.262 171 M C 1.599 178.084 176.300 0.307 0.000 1.090 171 M CA 0.846 56.263 55.300 0.195 0.000 1.110 171 M CB 0.272 32.939 32.600 0.113 0.000 1.407 171 M HN 0.069 nan 8.290 nan 0.000 0.470 172 V N -1.668 118.372 119.914 0.210 0.000 3.001 172 V HA 0.219 4.340 4.120 0.000 0.000 0.228 172 V C 2.319 178.466 176.094 0.090 0.000 1.204 172 V CA 1.221 63.667 62.300 0.242 0.000 1.247 172 V CB -0.888 31.096 31.823 0.267 0.000 1.093 172 V HN 0.358 nan 8.190 nan 0.000 0.504 173 G N 0.159 108.977 108.800 0.030 0.000 2.434 173 G HA2 -0.170 3.791 3.960 0.000 0.000 0.214 173 G HA3 -0.170 3.791 3.960 0.000 0.000 0.214 173 G C 1.345 176.175 174.900 -0.118 0.000 1.202 173 G CA 0.857 45.913 45.100 -0.075 0.000 0.788 173 G HN 0.470 nan 8.290 nan 0.000 0.539 174 E N 0.971 121.155 120.200 -0.026 0.000 2.107 174 E HA -0.017 4.333 4.350 0.000 0.000 0.191 174 E C 2.877 179.540 176.600 0.105 0.000 0.982 174 E CA 0.904 57.334 56.400 0.049 0.000 0.809 174 E CB -0.430 29.352 29.700 0.137 0.000 0.756 174 E HN 0.368 nan 8.360 nan 0.000 0.459 175 A N 1.497 124.382 122.820 0.107 0.000 1.969 175 A HA -0.016 4.305 4.320 0.000 0.000 0.218 175 A C 2.367 179.947 177.584 -0.006 0.000 1.169 175 A CA 1.666 53.775 52.037 0.121 0.000 0.635 175 A CB -0.331 18.797 19.000 0.213 0.000 0.810 175 A HN 0.252 nan 8.150 nan 0.000 0.445 176 A N -0.362 122.406 122.820 -0.087 0.000 1.930 176 A HA -0.029 4.291 4.320 0.000 0.000 0.215 176 A C 2.220 179.671 177.584 -0.221 0.000 1.176 176 A CA 1.152 53.085 52.037 -0.174 0.000 0.632 176 A CB -0.333 18.547 19.000 -0.201 0.000 0.819 176 A HN 0.517 nan 8.150 nan 0.000 0.445 177 R N -1.813 118.488 120.500 -0.332 0.000 2.066 177 R HA 0.023 4.363 4.340 0.000 0.000 0.232 177 R C -0.566 175.367 176.300 -0.613 0.000 1.131 177 R CA 0.846 56.561 56.100 -0.642 0.000 0.955 177 R CB -0.124 29.467 30.300 -1.181 0.000 0.851 177 R HN 0.472 nan 8.270 nan 0.000 0.432 178 F N 0.457 120.354 119.950 -0.089 0.000 2.445 178 F HA 0.302 4.830 4.527 0.000 0.000 0.348 178 F C 0.879 176.715 175.800 0.060 0.000 1.125 178 F CA -0.772 57.247 58.000 0.033 0.000 0.983 178 F CB 1.726 40.785 39.000 0.099 0.000 1.198 178 F HN -0.304 nan 8.300 nan 0.000 0.436 179 K N 1.851 122.363 120.400 0.187 0.000 2.281 179 K HA -0.240 4.081 4.320 0.000 0.000 0.203 179 K C 1.550 178.281 176.600 0.219 0.000 1.046 179 K CA 1.296 57.669 56.287 0.143 0.000 0.938 179 K CB -0.116 32.431 32.500 0.078 0.000 0.737 179 K HN 0.674 nan 8.250 nan 0.000 0.458 180 Y N 1.413 121.842 120.300 0.215 0.000 2.165 180 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 180 Y C 1.847 177.829 175.900 0.136 0.000 1.155 180 Y CA 1.513 59.723 58.100 0.183 0.000 1.164 180 Y CB -0.030 38.560 38.460 0.217 0.000 0.978 180 Y HN -0.048 nan 8.280 nan 0.000 0.513 181 I N -0.334 120.449 120.570 0.355 0.000 2.333 181 I HA -0.203 3.968 4.170 0.000 0.000 0.246 181 I C 2.465 178.702 176.117 0.201 0.000 1.106 181 I CA 1.366 62.812 61.300 0.245 0.000 1.411 181 I CB -0.435 37.711 38.000 0.244 0.000 1.082 181 I HN 0.252 nan 8.210 nan 0.000 0.420 182 E N 1.498 121.822 120.200 0.206 0.000 2.049 182 E HA -0.297 4.053 4.350 0.000 0.000 0.198 182 E C 1.869 178.589 176.600 0.200 0.000 1.007 182 E CA 1.906 58.440 56.400 0.224 0.000 0.809 182 E CB -0.001 29.746 29.700 0.077 0.000 0.749 182 E HN 0.418 nan 8.360 nan 0.000 0.450 183 N N 0.653 119.409 118.700 0.094 0.000 2.104 183 N HA -0.190 4.551 4.740 0.000 0.000 0.190 183 N C 1.958 177.474 175.510 0.011 0.000 1.024 183 N CA 0.905 53.972 53.050 0.028 0.000 0.853 183 N CB -0.527 37.933 38.487 -0.045 0.000 1.008 183 N HN 0.180 nan 8.380 nan 0.000 0.424 184 L N 0.782 121.994 121.223 -0.018 0.000 1.990 184 L HA -0.176 4.164 4.340 0.000 0.000 0.213 184 L C 2.177 179.078 176.870 0.052 0.000 1.072 184 L CA 1.149 55.979 54.840 -0.016 0.000 0.755 184 L CB -0.431 41.624 42.059 -0.008 0.000 0.889 184 L HN -0.064 nan 8.230 nan 0.000 0.432 185 V N -0.278 119.704 119.914 0.114 0.000 2.252 185 V HA -0.365 3.755 4.120 0.000 0.000 0.249 185 V C 2.396 178.634 176.094 0.240 0.000 1.056 185 V CA 2.287 64.670 62.300 0.139 0.000 1.022 185 V CB -0.620 31.295 31.823 0.154 0.000 0.641 185 V HN 0.411 nan 8.190 nan 0.000 0.445 186 L N 0.377 121.751 121.223 0.252 0.000 2.079 186 L HA -0.181 4.159 4.340 0.000 0.000 0.210 186 L C 2.154 179.101 176.870 0.129 0.000 1.081 186 L CA 1.570 56.518 54.840 0.181 0.000 0.752 186 L CB -0.758 41.347 42.059 0.076 0.000 0.896 186 L HN 0.425 nan 8.230 nan 0.000 0.433 187 N N -0.081 118.669 118.700 0.083 0.000 2.467 187 N HA -0.053 4.688 4.740 0.000 0.000 0.184 187 N C 0.536 176.080 175.510 0.057 0.000 1.106 187 N CA 0.582 53.660 53.050 0.046 0.000 0.892 187 N CB -0.013 38.475 38.487 0.002 0.000 0.969 187 N HN 0.434 nan 8.380 nan 0.000 0.454 188 N N -0.362 118.389 118.700 0.086 0.000 2.433 188 N HA 0.079 4.820 4.740 0.000 0.000 0.270 188 N C 0.211 175.765 175.510 0.074 0.000 1.354 188 N CA -0.177 52.906 53.050 0.055 0.000 0.889 188 N CB 0.255 38.749 38.487 0.012 0.000 1.285 188 N HN 0.052 nan 8.380 nan 0.000 0.503 189 F N 2.188 122.120 119.950 -0.031 0.000 2.163 189 F HA -0.010 4.517 4.527 0.000 0.000 0.297 189 F C 1.514 177.291 175.800 -0.038 0.000 1.094 189 F CA 1.330 59.306 58.000 -0.040 0.000 1.290 189 F CB 0.424 39.411 39.000 -0.022 0.000 1.017 189 F HN -0.001 nan 8.300 nan 0.000 0.483 190 D N -0.575 119.910 120.400 0.142 0.000 2.339 190 D HA 0.028 4.668 4.640 0.000 0.000 0.217 190 D C 0.903 177.202 176.300 -0.002 0.000 1.050 190 D CA 0.643 54.695 54.000 0.088 0.000 0.856 190 D CB -0.359 40.516 40.800 0.124 0.000 0.922 190 D HN 0.283 nan 8.370 nan 0.000 0.518 191 T N -2.931 111.605 114.554 -0.031 0.000 2.937 191 T HA 0.616 4.966 4.350 0.000 0.000 0.283 191 T C 1.394 176.064 174.700 -0.050 0.000 1.012 191 T CA -0.381 61.701 62.100 -0.029 0.000 0.997 191 T CB 2.173 71.031 68.868 -0.017 0.000 1.136 191 T HN -0.117 nan 8.240 nan 0.000 0.551 192 A N 0.761 123.559 122.820 -0.038 0.000 1.828 192 A HA 0.030 4.350 4.320 0.000 0.000 0.215 192 A C 2.141 179.696 177.584 -0.049 0.000 1.203 192 A CA 1.618 53.630 52.037 -0.041 0.000 0.614 192 A CB -0.955 18.027 19.000 -0.031 0.000 0.844 192 A HN 0.865 nan 8.150 nan 0.000 0.445 193 K N -0.671 119.703 120.400 -0.043 0.000 2.444 193 K HA 0.107 4.427 4.320 0.000 0.000 0.193 193 K C 0.404 176.971 176.600 -0.054 0.000 1.024 193 K CA 0.551 56.811 56.287 -0.045 0.000 1.077 193 K CB -0.067 32.410 32.500 -0.037 0.000 0.833 193 K HN 0.616 nan 8.250 nan 0.000 0.517 194 E N -0.823 119.339 120.200 -0.062 0.000 3.439 194 E HA -0.294 4.056 4.350 0.000 0.000 0.385 194 E C -0.692 175.878 176.600 -0.051 0.000 1.557 194 E CA 1.774 58.132 56.400 -0.069 0.000 1.684 194 E CB -0.602 29.035 29.700 -0.105 0.000 1.677 194 E HN -0.035 nan 8.360 nan 0.000 0.455 195 V N 1.498 121.381 119.914 -0.052 0.000 2.328 195 V HA 0.428 4.549 4.120 0.000 0.000 0.278 195 V C -0.165 175.903 176.094 -0.044 0.000 1.021 195 V CA -0.012 62.263 62.300 -0.041 0.000 0.838 195 V CB 1.060 32.863 31.823 -0.032 0.000 0.999 195 V HN 0.427 nan 8.190 nan 0.000 0.447 196 E N 5.548 125.723 120.200 -0.041 0.000 2.415 196 E HA 0.426 4.777 4.350 0.000 0.000 0.302 196 E C -2.847 173.729 176.600 -0.040 0.000 0.907 196 E CA -1.091 55.284 56.400 -0.042 0.000 0.798 196 E CB 2.777 32.452 29.700 -0.042 0.000 1.315 196 E HN 0.581 nan 8.360 nan 0.000 0.396 197 P HA 0.229 nan 4.420 nan 0.000 0.278 197 P C -0.558 176.712 177.300 -0.050 0.000 1.258 197 P CA -0.647 62.425 63.100 -0.047 0.000 0.811 197 P CB 0.654 32.325 31.700 -0.049 0.000 1.063 198 V N 3.143 123.023 119.914 -0.057 0.000 2.540 198 V HA 0.090 4.210 4.120 0.000 0.000 0.297 198 V C -1.730 174.327 176.094 -0.061 0.000 1.024 198 V CA -0.902 61.364 62.300 -0.057 0.000 1.105 198 V CB -0.324 31.455 31.823 -0.073 0.000 0.938 198 V HN 0.640 nan 8.190 nan 0.000 0.482 199 P HA 0.107 nan 4.420 nan 0.000 0.269 199 P C 0.259 177.508 177.300 -0.084 0.000 1.209 199 P CA -0.212 62.852 63.100 -0.061 0.000 0.776 199 P CB 0.846 32.520 31.700 -0.044 0.000 0.876 200 D N 1.903 122.241 120.400 -0.103 0.000 2.158 200 D HA -0.169 4.472 4.640 0.000 0.000 0.197 200 D C 1.902 178.118 176.300 -0.140 0.000 0.995 200 D CA 1.502 55.432 54.000 -0.116 0.000 0.846 200 D CB -0.183 40.551 40.800 -0.109 0.000 0.941 200 D HN 0.450 nan 8.370 nan 0.000 0.456 201 R N 0.194 120.575 120.500 -0.200 0.000 2.148 201 R HA -0.043 4.297 4.340 0.000 0.000 0.227 201 R C 2.301 178.469 176.300 -0.219 0.000 1.103 201 R CA 0.356 56.272 56.100 -0.306 0.000 0.983 201 R CB -0.081 29.796 30.300 -0.704 0.000 0.874 201 R HN 0.110 nan 8.270 nan 0.000 0.451 202 V N 1.270 121.111 119.914 -0.123 0.000 2.307 202 V HA -0.237 3.884 4.120 0.000 0.000 0.245 202 V C 2.269 178.265 176.094 -0.163 0.000 1.045 202 V CA 1.364 63.599 62.300 -0.109 0.000 1.024 202 V CB -0.343 31.482 31.823 0.003 0.000 0.651 202 V HN 0.223 nan 8.190 nan 0.000 0.449 203 I N -0.153 120.327 120.570 -0.150 0.000 2.208 203 I HA -0.245 3.925 4.170 0.000 0.000 0.245 203 I C 2.348 178.370 176.117 -0.157 0.000 1.097 203 I CA 1.867 63.059 61.300 -0.180 0.000 1.363 203 I CB -0.990 36.897 38.000 -0.189 0.000 1.051 203 I HN 0.269 nan 8.210 nan 0.000 0.413 204 I N 0.270 120.773 120.570 -0.113 0.000 2.179 204 I HA -0.308 3.863 4.170 0.000 0.000 0.242 204 I C 2.591 178.673 176.117 -0.059 0.000 1.088 204 I CA 1.252 62.524 61.300 -0.047 0.000 1.357 204 I CB -0.267 37.766 38.000 0.054 0.000 1.051 204 I HN 0.143 nan 8.210 nan 0.000 0.409 205 L N 0.223 121.349 121.223 -0.162 0.000 2.042 205 L HA -0.234 4.106 4.340 0.000 0.000 0.210 205 L C 2.401 179.053 176.870 -0.364 0.000 1.076 205 L CA 1.556 56.156 54.840 -0.399 0.000 0.749 205 L CB -0.678 40.844 42.059 -0.896 0.000 0.893 205 L HN 0.278 nan 8.230 nan 0.000 0.432 206 E N 0.106 120.149 120.200 -0.262 0.000 2.265 206 E HA -0.194 4.156 4.350 0.000 0.000 0.196 206 E C 1.119 177.847 176.600 0.214 0.000 0.996 206 E CA 1.021 57.448 56.400 0.045 0.000 0.832 206 E CB -0.163 29.563 29.700 0.043 0.000 0.756 206 E HN 0.584 nan 8.360 nan 0.000 0.491 207 N N 0.133 118.911 118.700 0.129 0.000 2.270 207 N HA 0.076 4.816 4.740 0.000 0.000 0.198 207 N C 0.205 175.843 175.510 0.213 0.000 1.117 207 N CA -0.077 53.086 53.050 0.189 0.000 0.845 207 N CB 0.566 39.112 38.487 0.098 0.000 0.980 207 N HN 0.002 nan 8.380 nan 0.000 0.486 208 N N -0.864 117.989 118.700 0.256 0.000 2.305 208 N HA 0.012 4.752 4.740 0.000 0.000 0.248 208 N C 0.111 175.870 175.510 0.414 0.000 1.290 208 N CA -0.173 53.027 53.050 0.251 0.000 0.873 208 N CB 0.327 38.891 38.487 0.128 0.000 1.261 208 N HN 0.291 nan 8.380 nan 0.000 0.504 209 W N 2.068 123.576 121.300 0.347 0.000 2.378 209 W HA 0.042 4.702 4.660 0.000 0.000 0.313 209 W C 2.078 178.720 176.519 0.205 0.000 1.197 209 W CA 1.988 59.532 57.345 0.331 0.000 1.304 209 W CB -0.658 28.964 29.460 0.271 0.000 1.148 209 W HN 0.068 nan 8.180 nan 0.000 0.494 210 G N 1.159 110.050 108.800 0.152 0.000 2.421 210 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 210 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 210 G C 1.405 176.276 174.900 -0.049 0.000 1.171 210 G CA 1.170 46.230 45.100 -0.066 0.000 0.775 210 G HN 0.285 nan 8.290 nan 0.000 0.543 211 L N 0.844 122.081 121.223 0.024 0.000 1.971 211 L HA -0.013 4.327 4.340 0.000 0.000 0.215 211 L C 2.784 179.621 176.870 -0.054 0.000 1.072 211 L CA 1.689 56.516 54.840 -0.022 0.000 0.758 211 L CB -1.246 40.815 42.059 0.003 0.000 0.889 211 L HN 0.266 nan 8.230 nan 0.000 0.433 212 L N -0.596 120.644 121.223 0.030 0.000 2.127 212 L HA -0.216 4.125 4.340 0.000 0.000 0.211 212 L C 2.505 179.432 176.870 0.095 0.000 1.089 212 L CA 1.290 56.173 54.840 0.073 0.000 0.757 212 L CB -0.534 41.693 42.059 0.280 0.000 0.899 212 L HN 0.271 nan 8.230 nan 0.000 0.434 213 S N -0.554 115.168 115.700 0.036 0.000 2.368 213 S HA -0.159 4.311 4.470 0.000 0.000 0.225 213 S C 2.061 176.474 174.600 -0.312 0.000 1.030 213 S CA 1.139 59.281 58.200 -0.097 0.000 0.999 213 S CB -0.177 62.936 63.200 -0.146 0.000 0.844 213 S HN 0.359 nan 8.310 nan 0.000 0.459 214 R N 1.013 121.367 120.500 -0.243 0.000 2.081 214 R HA 0.008 4.348 4.340 0.000 0.000 0.235 214 R C 2.602 178.751 176.300 -0.252 0.000 1.131 214 R CA 1.237 57.172 56.100 -0.275 0.000 0.960 214 R CB -0.499 29.691 30.300 -0.185 0.000 0.856 214 R HN 0.400 nan 8.270 nan 0.000 0.436 215 A N 1.049 123.762 122.820 -0.179 0.000 1.933 215 A HA -0.127 4.193 4.320 0.000 0.000 0.218 215 A C 2.314 179.946 177.584 0.079 0.000 1.175 215 A CA 1.746 53.721 52.037 -0.102 0.000 0.628 215 A CB -0.587 18.219 19.000 -0.323 0.000 0.814 215 A HN 0.417 nan 8.150 nan 0.000 0.444 216 A N -0.652 122.174 122.820 0.011 0.000 1.969 216 A HA -0.100 4.221 4.320 0.000 0.000 0.218 216 A C 2.098 179.501 177.584 -0.300 0.000 1.169 216 A CA 1.659 53.639 52.037 -0.095 0.000 0.635 216 A CB -0.403 18.321 19.000 -0.460 0.000 0.810 216 A HN 0.486 nan 8.150 nan 0.000 0.445 217 K N -0.463 119.575 120.400 -0.603 0.000 2.074 217 K HA -0.167 4.154 4.320 0.000 0.000 0.209 217 K C 1.781 178.191 176.600 -0.317 0.000 1.048 217 K CA 1.893 57.745 56.287 -0.725 0.000 0.926 217 K CB -0.228 31.722 32.500 -0.918 0.000 0.713 217 K HN 0.684 nan 8.250 nan 0.000 0.444 218 T N -2.377 112.054 114.554 -0.205 0.000 3.122 218 T HA 0.346 4.696 4.350 0.000 0.000 0.250 218 T C 0.365 175.039 174.700 -0.042 0.000 1.067 218 T CA -0.182 61.854 62.100 -0.107 0.000 0.966 218 T CB 0.342 69.158 68.868 -0.087 0.000 1.002 218 T HN 0.140 nan 8.240 nan 0.000 0.542 219 A N 1.618 124.419 122.820 -0.032 0.000 2.366 219 A HA 0.542 4.863 4.320 0.000 0.000 0.249 219 A C -0.051 177.505 177.584 -0.048 0.000 1.084 219 A CA -0.686 51.335 52.037 -0.026 0.000 0.794 219 A CB -0.042 18.903 19.000 -0.093 0.000 1.034 219 A HN 0.658 nan 8.150 nan 0.000 0.491 220 N N 0.908 119.576 118.700 -0.053 0.000 2.479 220 N HA 0.359 5.099 4.740 0.000 0.000 0.261 220 N C -0.991 174.486 175.510 -0.055 0.000 0.979 220 N CA -0.485 52.539 53.050 -0.043 0.000 0.930 220 N CB 0.693 39.163 38.487 -0.028 0.000 1.172 220 N HN 0.739 nan 8.380 nan 0.000 0.499 221 N N 1.915 120.589 118.700 -0.044 0.000 2.714 221 N HA -0.243 4.498 4.740 0.000 0.000 0.252 221 N C 0.822 176.288 175.510 -0.073 0.000 1.014 221 N CA 0.738 53.762 53.050 -0.044 0.000 0.735 221 N CB -0.738 37.729 38.487 -0.034 0.000 0.924 221 N HN 1.009 nan 8.380 nan 0.000 0.540 222 G N -2.621 106.116 108.800 -0.105 0.000 2.179 222 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 222 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 222 G C 0.051 174.755 174.900 -0.328 0.000 0.977 222 G CA 0.249 45.240 45.100 -0.181 0.000 0.641 222 G HN 0.456 nan 8.290 nan 0.000 0.533 223 V N 1.902 121.665 119.914 -0.251 0.000 2.347 223 V HA 0.615 4.735 4.120 0.000 0.000 0.280 223 V C 0.466 176.445 176.094 -0.192 0.000 1.021 223 V CA -1.083 61.074 62.300 -0.238 0.000 0.847 223 V CB 0.875 32.639 31.823 -0.097 0.000 0.990 223 V HN 0.204 nan 8.190 nan 0.000 0.444 224 F N 2.747 122.685 119.950 -0.020 0.000 2.572 224 F HA 0.117 4.645 4.527 0.000 0.000 0.370 224 F C 1.549 177.327 175.800 -0.036 0.000 1.103 224 F CA 0.104 58.082 58.000 -0.037 0.000 1.286 224 F CB 0.431 39.405 39.000 -0.044 0.000 1.105 224 F HN 0.515 nan 8.300 nan 0.000 0.583 225 Q N 1.198 121.088 119.800 0.149 0.000 2.077 225 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 225 Q C 0.180 176.214 176.000 0.058 0.000 0.989 225 Q CA 1.781 57.621 55.803 0.062 0.000 0.853 225 Q CB -0.133 28.621 28.738 0.027 0.000 0.907 225 Q HN 0.704 nan 8.270 nan 0.000 0.418 226 T N 1.929 116.520 114.554 0.062 0.000 2.829 226 T HA 0.489 4.839 4.350 0.000 0.000 0.280 226 T C -2.639 172.092 174.700 0.051 0.000 0.999 226 T CA -1.592 60.529 62.100 0.035 0.000 0.983 226 T CB 1.677 70.543 68.868 -0.003 0.000 0.968 226 T HN -0.000 nan 8.240 nan 0.000 0.446 227 P HA 0.158 nan 4.420 nan 0.000 0.265 227 P C -0.765 176.510 177.300 -0.041 0.000 1.187 227 P CA -0.093 63.035 63.100 0.046 0.000 0.766 227 P CB 0.415 32.138 31.700 0.039 0.000 0.820 228 L N 2.100 123.253 121.223 -0.116 0.000 2.331 228 L HA 0.489 4.829 4.340 0.000 0.000 0.275 228 L C -0.180 176.610 176.870 -0.134 0.000 1.022 228 L CA -1.067 53.654 54.840 -0.199 0.000 0.812 228 L CB 1.743 43.555 42.059 -0.411 0.000 1.257 228 L HN 0.035 nan 8.230 nan 0.000 0.435 229 V N 4.298 124.153 119.914 -0.098 0.000 2.266 229 V HA 0.307 4.427 4.120 0.000 0.000 0.271 229 V C 0.074 176.147 176.094 -0.036 0.000 1.032 229 V CA -0.356 61.919 62.300 -0.043 0.000 0.806 229 V CB 1.099 32.915 31.823 -0.012 0.000 1.052 229 V HN 0.486 nan 8.190 nan 0.000 0.449 230 L N 5.035 126.237 121.223 -0.036 0.000 2.331 230 L HA 0.669 5.010 4.340 0.000 0.000 0.278 230 L C 0.696 177.597 176.870 0.051 0.000 1.106 230 L CA 0.186 55.018 54.840 -0.013 0.000 0.824 230 L CB 1.265 43.297 42.059 -0.045 0.000 1.142 230 L HN 0.724 nan 8.230 nan 0.000 0.443 231 T N -0.678 113.898 114.554 0.037 0.000 2.865 231 T HA 0.674 5.024 4.350 0.000 0.000 0.294 231 T C -0.621 174.095 174.700 0.026 0.000 1.119 231 T CA -0.832 61.291 62.100 0.039 0.000 1.007 231 T CB 2.098 70.989 68.868 0.039 0.000 1.225 231 T HN 0.462 nan 8.240 nan 0.000 0.515 232 S N -0.681 115.017 115.700 -0.003 0.000 2.541 232 S HA 0.415 4.886 4.470 0.000 0.000 0.271 232 S C 0.240 174.801 174.600 -0.066 0.000 1.133 232 S CA -0.701 57.461 58.200 -0.063 0.000 0.876 232 S CB 0.970 64.068 63.200 -0.171 0.000 1.105 232 S HN 0.961 nan 8.310 nan 0.000 0.470 233 Y N 2.256 122.577 120.300 0.036 0.000 2.421 233 Y HA 0.230 4.780 4.550 0.001 0.000 0.292 233 Y C 1.850 177.761 175.900 0.018 0.000 1.136 233 Y CA 1.178 59.295 58.100 0.029 0.000 1.255 233 Y CB -0.620 37.863 38.460 0.039 0.000 0.991 233 Y HN 0.585 nan 8.280 nan 0.000 0.552 234 A N 1.073 123.546 122.820 -0.579 0.000 2.123 234 A HA 0.173 4.494 4.320 0.000 0.000 0.214 234 A C 0.956 178.438 177.584 -0.169 0.000 1.152 234 A CA 0.881 52.702 52.037 -0.361 0.000 0.728 234 A CB -0.693 17.981 19.000 -0.543 0.000 0.814 234 A HN 0.525 nan 8.150 nan 0.000 0.464 235 V N -1.632 118.197 119.914 -0.143 0.000 2.271 235 V HA 0.350 4.470 4.120 0.000 0.000 0.259 235 V C -2.969 173.104 176.094 -0.035 0.000 1.030 235 V CA -2.534 59.718 62.300 -0.079 0.000 0.957 235 V CB 0.283 32.054 31.823 -0.086 0.000 1.186 235 V HN 0.178 nan 8.190 nan 0.000 0.471 236 P HA 0.266 nan 4.420 nan 0.000 0.266 236 P C 1.110 178.414 177.300 0.005 0.000 1.195 236 P CA 1.679 64.788 63.100 0.014 0.000 0.768 236 P CB 1.260 32.976 31.700 0.027 0.000 0.838 237 G N 0.791 109.598 108.800 0.012 0.000 2.179 237 G HA2 -0.184 3.777 3.960 0.000 0.000 0.260 237 G HA3 -0.184 3.777 3.960 0.000 0.000 0.260 237 G C -0.128 174.775 174.900 0.006 0.000 0.977 237 G CA 0.017 45.122 45.100 0.009 0.000 0.641 237 G HN 0.578 nan 8.290 nan 0.000 0.533 238 V N 1.408 121.324 119.914 0.004 0.000 2.555 238 V HA 0.703 4.823 4.120 0.000 0.000 0.302 238 V C 0.096 176.206 176.094 0.026 0.000 1.038 238 V CA -0.168 62.133 62.300 0.003 0.000 0.887 238 V CB 1.765 33.575 31.823 -0.021 0.000 0.991 238 V HN 0.597 nan 8.190 nan 0.000 0.434 239 E N 3.224 123.453 120.200 0.048 0.000 2.317 239 E HA 0.444 4.794 4.350 0.000 0.000 0.270 239 E C -1.881 174.826 176.600 0.179 0.000 0.885 239 E CA -0.921 55.535 56.400 0.093 0.000 0.760 239 E CB 2.440 32.184 29.700 0.074 0.000 1.227 239 E HN 0.518 nan 8.360 nan 0.000 0.434 240 W N 3.881 125.163 121.300 -0.030 0.000 2.336 240 W HA 0.362 5.023 4.660 0.000 0.000 0.315 240 W C -0.896 175.615 176.519 -0.013 0.000 1.016 240 W CA -1.492 55.839 57.345 -0.025 0.000 1.318 240 W CB 0.984 30.414 29.460 -0.051 0.000 1.247 240 W HN 0.533 nan 8.180 nan 0.000 0.414 241 R N 4.958 125.621 120.500 0.271 0.000 2.234 241 R HA 0.453 4.793 4.340 0.000 0.000 0.324 241 R C -0.349 175.936 176.300 -0.027 0.000 1.054 241 R CA -0.546 55.597 56.100 0.071 0.000 0.912 241 R CB 1.080 31.440 30.300 0.100 0.000 1.030 241 R HN 0.315 nan 8.270 nan 0.000 0.455 242 V N -0.735 119.091 119.914 -0.146 0.000 2.823 242 V HA 0.504 4.624 4.120 0.000 0.000 0.312 242 V C 0.698 176.852 176.094 0.100 0.000 1.072 242 V CA -0.674 61.558 62.300 -0.113 0.000 0.937 242 V CB 1.929 33.553 31.823 -0.331 0.000 1.013 242 V HN 0.882 nan 8.190 nan 0.000 0.430 243 T N -1.136 113.522 114.554 0.173 0.000 2.955 243 T HA 0.284 4.634 4.350 0.000 0.000 0.251 243 T C 0.729 175.506 174.700 0.128 0.000 1.002 243 T CA 0.735 62.965 62.100 0.216 0.000 0.970 243 T CB 0.104 69.032 68.868 0.100 0.000 1.091 243 T HN 1.315 nan 8.240 nan 0.000 0.495 244 T N -0.908 113.659 114.554 0.021 0.000 2.907 244 T HA 0.637 4.988 4.350 0.000 0.000 0.292 244 T C 1.097 175.603 174.700 -0.322 0.000 1.043 244 T CA -0.536 61.396 62.100 -0.281 0.000 1.003 244 T CB 1.899 70.696 68.868 -0.118 0.000 1.084 244 T HN -0.173 nan 8.240 nan 0.000 0.483 245 V N 1.833 121.431 119.914 -0.527 0.000 2.343 245 V HA -0.087 4.034 4.120 0.000 0.000 0.247 245 V C 3.127 179.260 176.094 0.063 0.000 1.051 245 V CA 2.411 64.629 62.300 -0.136 0.000 1.036 245 V CB -1.496 30.298 31.823 -0.047 0.000 0.654 245 V HN 1.089 nan 8.190 nan 0.000 0.451 246 A N 0.244 123.077 122.820 0.021 0.000 1.917 246 A HA -0.303 4.017 4.320 0.000 0.000 0.219 246 A C 2.096 179.766 177.584 0.143 0.000 1.182 246 A CA 2.153 54.236 52.037 0.076 0.000 0.633 246 A CB -0.572 18.456 19.000 0.047 0.000 0.819 246 A HN 0.683 nan 8.150 nan 0.000 0.448 247 E N -0.194 120.094 120.200 0.147 0.000 2.267 247 E HA -0.124 4.226 4.350 0.000 0.000 0.197 247 E C 1.622 178.412 176.600 0.317 0.000 0.998 247 E CA 1.427 57.970 56.400 0.237 0.000 0.830 247 E CB -0.402 29.423 29.700 0.208 0.000 0.751 247 E HN 0.718 nan 8.360 nan 0.000 0.491 248 V N -1.939 118.103 119.914 0.214 0.000 3.647 248 V HA 0.098 4.218 4.120 0.000 0.000 0.279 248 V C 0.052 176.384 176.094 0.397 0.000 1.314 248 V CA -0.165 62.254 62.300 0.199 0.000 1.125 248 V CB -0.493 31.348 31.823 0.030 0.000 0.907 248 V HN 0.097 nan 8.190 nan 0.000 0.434 249 E N 1.508 121.924 120.200 0.361 0.000 2.222 249 E HA -0.185 4.165 4.350 0.000 0.000 0.189 249 E C -0.091 176.689 176.600 0.299 0.000 1.415 249 E CA 0.148 56.741 56.400 0.322 0.000 0.689 249 E CB -0.935 29.001 29.700 0.393 0.000 1.107 249 E HN 0.534 nan 8.360 nan 0.000 0.350 250 I N 0.385 121.045 120.570 0.151 0.000 2.752 250 I HA -0.023 4.147 4.170 0.000 0.000 0.287 250 I C 1.847 177.883 176.117 -0.136 0.000 1.188 250 I CA 1.181 62.437 61.300 -0.074 0.000 1.427 250 I CB 0.724 38.461 38.000 -0.438 0.000 1.365 250 I HN 0.442 nan 8.210 nan 0.000 0.585 251 G N 6.324 115.005 108.800 -0.197 0.000 2.570 251 G HA2 0.219 4.179 3.960 0.000 0.000 0.209 251 G HA3 0.219 4.179 3.960 0.000 0.000 0.209 251 G C 0.326 175.098 174.900 -0.213 0.000 1.168 251 G CA 0.239 45.240 45.100 -0.165 0.000 0.831 251 G HN 0.508 nan 8.290 nan 0.000 0.564 252 I N -0.533 119.901 120.570 -0.227 0.000 2.722 252 I HA 0.522 4.692 4.170 0.000 0.000 0.292 252 I C -1.499 174.635 176.117 0.029 0.000 1.267 252 I CA -1.185 60.030 61.300 -0.142 0.000 1.036 252 I CB 2.214 40.194 38.000 -0.033 0.000 1.281 252 I HN -0.058 nan 8.210 nan 0.000 0.423 253 F N 6.291 126.297 119.950 0.093 0.000 2.399 253 F HA 0.364 4.891 4.527 0.000 0.000 0.342 253 F C 0.187 175.898 175.800 -0.149 0.000 1.106 253 F CA -0.315 57.680 58.000 -0.008 0.000 1.196 253 F CB 1.029 39.998 39.000 -0.050 0.000 1.163 253 F HN 0.288 nan 8.300 nan 0.000 0.547 254 L N 2.894 123.822 121.223 -0.492 0.000 2.485 254 L HA 0.073 4.414 4.340 0.000 0.000 0.275 254 L C 0.120 176.897 176.870 -0.155 0.000 1.207 254 L CA 0.144 54.589 54.840 -0.658 0.000 0.855 254 L CB 0.064 41.358 42.059 -1.275 0.000 1.114 254 L HN 0.649 nan 8.230 nan 0.000 0.485 255 N N 2.702 121.353 118.700 -0.081 0.000 2.405 255 N HA 0.302 5.042 4.740 0.000 0.000 0.260 255 N C -0.238 175.277 175.510 0.007 0.000 1.152 255 N CA -0.220 52.843 53.050 0.022 0.000 0.948 255 N CB 0.568 39.054 38.487 -0.001 0.000 1.111 255 N HN 0.520 nan 8.380 nan 0.000 0.485 256 V N -0.020 119.931 119.914 0.062 0.000 2.802 256 V HA 0.471 4.592 4.120 0.000 0.000 0.350 256 V C -0.621 175.440 176.094 -0.055 0.000 1.233 256 V CA -0.622 61.648 62.300 -0.050 0.000 1.337 256 V CB -0.232 31.509 31.823 -0.137 0.000 1.497 256 V HN 0.439 nan 8.190 nan 0.000 0.616 257 D N 0.000 120.393 120.400 -0.012 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 257 D CB 0.000 40.810 40.800 0.017 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683