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 1xvi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFSIQQPLLV FSDLDGTLLD SHSYDWQPAA PWLTRLREAN VPVILCSSKT DATA SEQUENCE SAEMLYLQKT LGLQGLPLIA ENGAVIQLAE QWQEIDGFPR IISGISHGEI DATA SEQUENCE SLVLNTLREK EHFKFTTFDD VDDATIAEWT GLSRSQAALT QLHEASVTLI DATA SEQUENCE WRDSDERMAQ FTARLNELGL QFMQGARFWH VLDASAGKDQ AANWIIATYQ DATA SEQUENCE QLSGKRPTTL GLGDGPNDAP LLEVMDYAVI VKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.351 55.300 0.084 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 F N 3.423 123.378 119.950 0.008 0.000 2.629 2 F HA 0.230 4.756 4.527 -0.001 0.000 0.369 2 F C 0.245 176.052 175.800 0.012 0.000 1.125 2 F CA 1.322 59.329 58.000 0.010 0.000 1.330 2 F CB 0.605 39.611 39.000 0.010 0.000 1.071 2 F HN 0.545 nan 8.300 nan 0.000 0.595 3 S N 5.916 121.530 115.700 -0.142 0.000 2.543 3 S HA 0.543 5.013 4.470 -0.000 0.000 0.271 3 S C -0.925 173.611 174.600 -0.108 0.000 1.148 3 S CA -1.042 57.160 58.200 0.003 0.000 0.914 3 S CB 1.039 64.231 63.200 -0.014 0.000 1.096 3 S HN 0.570 nan 8.310 nan 0.000 0.471 4 I N 2.457 123.072 120.570 0.074 0.000 2.322 4 I HA 0.216 4.385 4.170 -0.000 0.000 0.292 4 I C 0.737 176.874 176.117 0.033 0.000 1.060 4 I CA -0.389 60.951 61.300 0.066 0.000 1.309 4 I CB 0.512 38.604 38.000 0.153 0.000 1.415 4 I HN 0.612 nan 8.210 nan 0.000 0.492 5 Q N 4.895 124.696 119.800 0.003 0.000 2.392 5 Q HA 0.041 4.381 4.340 -0.000 0.000 0.262 5 Q C 0.159 176.176 176.000 0.029 0.000 1.003 5 Q CA -0.128 55.677 55.803 0.003 0.000 0.888 5 Q CB 0.755 29.485 28.738 -0.014 0.000 1.260 5 Q HN 0.525 nan 8.270 nan 0.000 0.435 6 Q N 2.991 122.803 119.800 0.021 0.000 2.263 6 Q HA 0.026 4.366 4.340 -0.000 0.000 0.289 6 Q C -2.199 173.810 176.000 0.014 0.000 1.061 6 Q CA -1.174 54.644 55.803 0.025 0.000 0.927 6 Q CB 0.413 29.163 28.738 0.019 0.000 1.154 6 Q HN 0.246 nan 8.270 nan 0.000 0.378 7 P HA 0.109 nan 4.420 nan 0.000 0.271 7 P C -1.135 176.125 177.300 -0.066 0.000 1.220 7 P CA 0.291 63.359 63.100 -0.052 0.000 0.768 7 P CB 0.426 32.082 31.700 -0.074 0.000 0.848 8 L N 4.452 125.619 121.223 -0.094 0.000 2.345 8 L HA 0.453 4.792 4.340 -0.000 0.000 0.274 8 L C -0.422 176.384 176.870 -0.107 0.000 0.999 8 L CA -0.425 54.382 54.840 -0.055 0.000 0.849 8 L CB 0.784 42.827 42.059 -0.027 0.000 1.220 8 L HN 0.171 nan 8.230 nan 0.000 0.422 9 L N 4.125 125.299 121.223 -0.083 0.000 2.341 9 L HA 0.614 4.953 4.340 -0.000 0.000 0.278 9 L C -0.427 176.415 176.870 -0.046 0.000 1.005 9 L CA -0.948 53.796 54.840 -0.161 0.000 0.818 9 L CB 2.398 44.347 42.059 -0.184 0.000 1.259 9 L HN 0.195 nan 8.230 nan 0.000 0.418 10 V N 3.027 122.851 119.914 -0.150 0.000 2.370 10 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 10 V C -0.458 175.520 176.094 -0.193 0.000 1.029 10 V CA -0.282 61.984 62.300 -0.056 0.000 0.870 10 V CB 1.184 32.980 31.823 -0.046 0.000 0.984 10 V HN 0.367 nan 8.190 nan 0.000 0.451 11 F N 2.906 122.867 119.950 0.019 0.000 2.371 11 F HA 0.416 4.942 4.527 -0.001 0.000 0.363 11 F C 0.787 176.597 175.800 0.017 0.000 1.122 11 F CA -0.029 57.987 58.000 0.026 0.000 1.129 11 F CB 1.632 40.654 39.000 0.037 0.000 1.173 11 F HN 0.420 nan 8.300 nan 0.000 0.489 12 S N 2.663 118.425 115.700 0.104 0.000 2.420 12 S HA 0.206 4.676 4.470 -0.000 0.000 0.313 12 S C -0.632 174.007 174.600 0.065 0.000 1.079 12 S CA -0.581 57.657 58.200 0.062 0.000 1.104 12 S CB 0.128 63.336 63.200 0.012 0.000 0.969 12 S HN 0.545 nan 8.310 nan 0.000 0.471 13 D N 5.269 125.705 120.400 0.061 0.000 2.551 13 D HA 0.273 4.913 4.640 -0.000 0.000 0.294 13 D C -0.733 175.579 176.300 0.020 0.000 1.201 13 D CA -0.171 53.853 54.000 0.040 0.000 0.941 13 D CB 0.101 40.925 40.800 0.040 0.000 0.995 13 D HN 0.533 nan 8.370 nan 0.000 0.502 14 L N 3.129 124.360 121.223 0.014 0.000 2.679 14 L HA 0.210 4.549 4.340 -0.000 0.000 0.238 14 L C 0.105 176.980 176.870 0.008 0.000 1.330 14 L CA -0.864 53.980 54.840 0.006 0.000 0.935 14 L CB 0.655 42.713 42.059 -0.002 0.000 1.243 14 L HN 0.130 nan 8.230 nan 0.000 0.484 15 D N 0.947 121.354 120.400 0.011 0.000 2.450 15 D HA 0.030 4.670 4.640 -0.000 0.000 0.247 15 D C 1.122 177.432 176.300 0.017 0.000 1.162 15 D CA 0.583 54.595 54.000 0.020 0.000 0.879 15 D CB 1.471 42.284 40.800 0.022 0.000 1.163 15 D HN 0.550 nan 8.370 nan 0.000 0.472 16 G N 2.503 111.319 108.800 0.027 0.000 2.155 16 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 16 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 16 G C 0.770 175.679 174.900 0.014 0.000 0.983 16 G CA 0.834 45.950 45.100 0.026 0.000 0.676 16 G HN 0.615 nan 8.290 nan 0.000 0.528 17 T N -0.847 113.711 114.554 0.006 0.000 3.138 17 T HA 0.220 4.570 4.350 -0.000 0.000 0.245 17 T C 2.099 176.791 174.700 -0.012 0.000 0.982 17 T CA 0.931 63.027 62.100 -0.006 0.000 1.134 17 T CB -0.053 68.806 68.868 -0.015 0.000 1.032 17 T HN 0.243 nan 8.240 nan 0.000 0.442 18 L N 0.901 122.117 121.223 -0.012 0.000 2.179 18 L HA 0.381 4.721 4.340 -0.000 0.000 0.208 18 L C 0.252 177.122 176.870 -0.000 0.000 1.096 18 L CA 1.136 55.963 54.840 -0.021 0.000 0.779 18 L CB -0.344 41.702 42.059 -0.022 0.000 0.922 18 L HN 0.158 nan 8.230 nan 0.000 0.443 19 L N 0.036 121.271 121.223 0.020 0.000 2.375 19 L HA 0.230 4.570 4.340 -0.000 0.000 0.271 19 L C -0.222 176.684 176.870 0.061 0.000 1.107 19 L CA -0.548 54.317 54.840 0.041 0.000 0.806 19 L CB 0.438 42.526 42.059 0.048 0.000 1.146 19 L HN -0.066 nan 8.230 nan 0.000 0.447 20 D N 0.366 120.817 120.400 0.086 0.000 2.295 20 D HA 0.099 4.738 4.640 -0.000 0.000 0.248 20 D C 0.892 177.272 176.300 0.134 0.000 1.154 20 D CA -0.046 54.027 54.000 0.122 0.000 0.857 20 D CB 1.616 42.509 40.800 0.154 0.000 1.117 20 D HN 0.610 nan 8.370 nan 0.000 0.468 21 S N 3.750 119.538 115.700 0.146 0.000 2.338 21 S HA -0.234 4.235 4.470 -0.000 0.000 0.218 21 S C 1.961 176.664 174.600 0.173 0.000 1.032 21 S CA 1.025 59.310 58.200 0.141 0.000 0.999 21 S CB -0.629 62.647 63.200 0.126 0.000 0.905 21 S HN 0.751 nan 8.310 nan 0.000 0.439 22 H N 1.634 120.761 119.070 0.094 0.000 2.423 22 H HA 0.213 4.769 4.556 -0.000 0.000 0.297 22 H C 1.020 176.445 175.328 0.162 0.000 1.075 22 H CA 1.266 57.381 56.048 0.111 0.000 1.342 22 H CB -0.879 28.942 29.762 0.099 0.000 1.395 22 H HN 0.447 nan 8.280 nan 0.000 0.530 23 S N -0.784 114.860 115.700 -0.094 0.000 2.589 23 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 23 S C 0.122 174.788 174.600 0.110 0.000 1.342 23 S CA -0.498 57.659 58.200 -0.073 0.000 1.005 23 S CB 0.586 63.861 63.200 0.124 0.000 0.909 23 S HN 0.409 nan 8.310 nan 0.000 0.555 24 Y N 0.454 120.768 120.300 0.024 0.000 3.164 24 Y HA 0.232 4.782 4.550 -0.000 0.000 0.439 24 Y C 1.727 177.658 175.900 0.051 0.000 1.182 24 Y CA 0.202 58.341 58.100 0.065 0.000 1.570 24 Y CB 0.156 38.702 38.460 0.143 0.000 1.411 24 Y HN 0.613 nan 8.280 nan 0.000 0.841 25 D N -0.574 119.969 120.400 0.240 0.000 2.378 25 D HA -0.077 4.563 4.640 -0.000 0.000 0.227 25 D C -0.994 175.015 176.300 -0.486 0.000 1.012 25 D CA 0.763 54.647 54.000 -0.193 0.000 0.905 25 D CB -0.302 40.327 40.800 -0.285 0.000 0.895 25 D HN 0.237 nan 8.370 nan 0.000 0.532 26 W N 2.114 123.492 121.300 0.129 0.000 2.322 26 W HA 0.298 4.958 4.660 -0.000 0.000 0.321 26 W C 0.184 176.743 176.519 0.067 0.000 0.991 26 W CA -0.833 56.557 57.345 0.074 0.000 1.448 26 W CB 0.828 30.324 29.460 0.059 0.000 1.239 26 W HN -0.382 nan 8.180 nan 0.000 0.399 27 Q N 3.165 123.076 119.800 0.184 0.000 2.278 27 Q HA 0.184 4.524 4.340 -0.000 0.000 0.257 27 Q C -1.481 174.628 176.000 0.181 0.000 0.928 27 Q CA -1.854 54.033 55.803 0.139 0.000 0.932 27 Q CB 1.656 30.423 28.738 0.049 0.000 1.221 27 Q HN 0.190 nan 8.270 nan 0.000 0.434 28 P HA -0.152 nan 4.420 nan 0.000 0.218 28 P C 0.682 178.136 177.300 0.257 0.000 1.146 28 P CA 1.318 64.538 63.100 0.201 0.000 0.813 28 P CB 0.359 32.145 31.700 0.144 0.000 0.778 29 A N -0.505 122.416 122.820 0.169 0.000 2.123 29 A HA 0.195 4.515 4.320 -0.000 0.000 0.214 29 A C 2.228 179.973 177.584 0.269 0.000 1.152 29 A CA 1.104 53.241 52.037 0.167 0.000 0.728 29 A CB -1.155 17.865 19.000 0.032 0.000 0.814 29 A HN 0.170 nan 8.150 nan 0.000 0.464 30 A N 1.216 124.154 122.820 0.196 0.000 1.873 30 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 30 A C 0.223 177.889 177.584 0.138 0.000 1.193 30 A CA 1.962 54.077 52.037 0.130 0.000 0.629 30 A CB -1.676 17.371 19.000 0.079 0.000 0.826 30 A HN 0.450 nan 8.150 nan 0.000 0.447 31 P HA -0.168 nan 4.420 nan 0.000 0.216 31 P C 0.903 178.197 177.300 -0.011 0.000 1.150 31 P CA 1.386 64.492 63.100 0.011 0.000 0.837 31 P CB -0.244 31.392 31.700 -0.106 0.000 0.786 32 W N -0.398 120.908 121.300 0.009 0.000 2.408 32 W HA 0.043 4.702 4.660 -0.001 0.000 0.311 32 W C 2.437 178.952 176.519 -0.008 0.000 1.190 32 W CA 0.487 57.833 57.345 0.001 0.000 1.321 32 W CB -1.466 27.996 29.460 0.003 0.000 1.143 32 W HN -0.203 nan 8.180 nan 0.000 0.501 33 L N -0.186 121.187 121.223 0.252 0.000 2.191 33 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 33 L C 2.254 179.162 176.870 0.063 0.000 1.103 33 L CA 1.324 56.234 54.840 0.118 0.000 0.769 33 L CB -1.273 40.829 42.059 0.072 0.000 0.908 33 L HN 0.006 nan 8.230 nan 0.000 0.438 34 T N -0.441 114.146 114.554 0.055 0.000 2.708 34 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 34 T C 2.027 176.732 174.700 0.009 0.000 1.037 34 T CA 1.308 63.419 62.100 0.019 0.000 1.146 34 T CB -0.165 68.708 68.868 0.009 0.000 0.865 34 T HN 0.334 nan 8.240 nan 0.000 0.435 35 R N 0.317 120.823 120.500 0.009 0.000 2.092 35 R HA 0.024 4.363 4.340 -0.000 0.000 0.231 35 R C 2.312 178.619 176.300 0.012 0.000 1.119 35 R CA 0.841 56.940 56.100 -0.003 0.000 0.970 35 R CB -0.559 29.725 30.300 -0.026 0.000 0.864 35 R HN 0.250 nan 8.270 nan 0.000 0.440 36 L N 0.801 122.045 121.223 0.035 0.000 2.042 36 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 36 L C 2.554 179.426 176.870 0.002 0.000 1.076 36 L CA 1.671 56.525 54.840 0.025 0.000 0.749 36 L CB -0.637 41.445 42.059 0.037 0.000 0.893 36 L HN 0.095 nan 8.230 nan 0.000 0.432 37 R N -0.168 120.332 120.500 0.000 0.000 2.091 37 R HA -0.191 4.148 4.340 -0.000 0.000 0.238 37 R C 2.128 178.423 176.300 -0.009 0.000 1.136 37 R CA 1.724 57.818 56.100 -0.010 0.000 0.959 37 R CB -0.093 30.200 30.300 -0.012 0.000 0.856 37 R HN 0.475 nan 8.270 nan 0.000 0.437 38 E N -0.558 119.637 120.200 -0.008 0.000 2.204 38 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 38 E C 1.491 178.083 176.600 -0.013 0.000 0.989 38 E CA 0.924 57.318 56.400 -0.011 0.000 0.824 38 E CB 0.045 29.738 29.700 -0.012 0.000 0.756 38 E HN 0.395 nan 8.360 nan 0.000 0.477 39 A N 1.144 123.957 122.820 -0.012 0.000 2.238 39 A HA -0.057 4.262 4.320 -0.000 0.000 0.208 39 A C 0.689 178.263 177.584 -0.017 0.000 1.177 39 A CA 0.197 52.226 52.037 -0.014 0.000 0.804 39 A CB -0.497 18.497 19.000 -0.010 0.000 0.823 39 A HN 0.430 nan 8.150 nan 0.000 0.482 40 N N -1.135 117.556 118.700 -0.016 0.000 2.783 40 N HA -0.139 4.601 4.740 -0.000 0.000 0.247 40 N C -0.979 174.513 175.510 -0.031 0.000 1.089 40 N CA 0.378 53.418 53.050 -0.017 0.000 0.690 40 N CB -0.859 37.620 38.487 -0.014 0.000 0.991 40 N HN 0.134 nan 8.380 nan 0.000 0.552 41 V N 1.943 121.837 119.914 -0.034 0.000 2.235 41 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 41 V C -2.018 174.036 176.094 -0.067 0.000 1.055 41 V CA -1.014 61.256 62.300 -0.050 0.000 0.844 41 V CB 0.992 32.798 31.823 -0.028 0.000 1.097 41 V HN 0.124 nan 8.190 nan 0.000 0.453 42 P HA 0.150 nan 4.420 nan 0.000 0.271 42 P C -0.387 176.819 177.300 -0.157 0.000 1.220 42 P CA 0.175 63.205 63.100 -0.116 0.000 0.768 42 P CB 0.977 32.592 31.700 -0.141 0.000 0.848 43 V N 5.903 125.742 119.914 -0.125 0.000 2.347 43 V HA 0.276 4.395 4.120 -0.000 0.000 0.280 43 V C 0.465 176.460 176.094 -0.164 0.000 1.021 43 V CA -0.358 61.860 62.300 -0.136 0.000 0.847 43 V CB 0.801 32.581 31.823 -0.071 0.000 0.990 43 V HN 0.381 nan 8.190 nan 0.000 0.444 44 I N 6.262 126.669 120.570 -0.271 0.000 2.306 44 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 44 I C 0.081 176.126 176.117 -0.120 0.000 1.036 44 I CA -0.060 61.082 61.300 -0.264 0.000 1.221 44 I CB 0.869 38.516 38.000 -0.589 0.000 1.385 44 I HN 0.392 nan 8.210 nan 0.000 0.472 45 L N 5.960 127.151 121.223 -0.053 0.000 2.455 45 L HA 0.210 4.549 4.340 -0.000 0.000 0.272 45 L C -0.545 176.349 176.870 0.040 0.000 1.174 45 L CA -0.091 54.746 54.840 -0.004 0.000 0.869 45 L CB 0.109 42.160 42.059 -0.013 0.000 1.130 45 L HN 0.624 nan 8.230 nan 0.000 0.474 46 C N 2.485 121.825 119.300 0.067 0.000 2.441 46 C HA 0.784 5.244 4.460 -0.000 0.000 0.318 46 C C 0.226 175.241 174.990 0.041 0.000 1.222 46 C CA -0.626 58.444 59.018 0.086 0.000 1.474 46 C CB 1.258 29.087 27.740 0.149 0.000 2.125 46 C HN 0.869 nan 8.230 nan 0.000 0.479 47 S N 0.305 116.014 115.700 0.015 0.000 2.587 47 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 47 S C 0.658 175.221 174.600 -0.061 0.000 1.154 47 S CA 0.231 58.421 58.200 -0.017 0.000 0.824 47 S CB 1.347 64.542 63.200 -0.009 0.000 1.118 47 S HN 1.082 nan 8.310 nan 0.000 0.462 48 S N 1.296 116.926 115.700 -0.117 0.000 2.527 48 S HA 0.239 4.709 4.470 -0.000 0.000 0.222 48 S C 0.515 174.997 174.600 -0.196 0.000 0.985 48 S CA 0.119 58.163 58.200 -0.261 0.000 0.921 48 S CB -0.376 62.506 63.200 -0.530 0.000 0.772 48 S HN 0.583 nan 8.310 nan 0.000 0.529 49 K N 2.506 122.856 120.400 -0.083 0.000 2.230 49 K HA 0.219 4.538 4.320 -0.000 0.000 0.253 49 K C 0.648 177.192 176.600 -0.093 0.000 1.008 49 K CA 0.237 56.493 56.287 -0.051 0.000 0.910 49 K CB 0.265 32.762 32.500 -0.006 0.000 0.994 49 K HN 0.426 nan 8.250 nan 0.000 0.495 50 T N -1.942 112.519 114.554 -0.156 0.000 2.860 50 T HA -0.039 4.310 4.350 -0.000 0.000 0.299 50 T C 1.429 176.066 174.700 -0.105 0.000 1.045 50 T CA -0.137 61.840 62.100 -0.205 0.000 1.071 50 T CB 1.444 70.110 68.868 -0.337 0.000 0.985 50 T HN 0.580 nan 8.240 nan 0.000 0.537 51 S N 1.800 117.448 115.700 -0.088 0.000 2.374 51 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 51 S C 2.339 176.910 174.600 -0.048 0.000 1.037 51 S CA 1.581 59.746 58.200 -0.058 0.000 1.024 51 S CB -1.216 61.951 63.200 -0.054 0.000 0.861 51 S HN 1.020 nan 8.310 nan 0.000 0.456 52 A N 1.027 123.811 122.820 -0.060 0.000 1.898 52 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 52 A C 2.075 179.653 177.584 -0.010 0.000 1.181 52 A CA 1.953 53.965 52.037 -0.041 0.000 0.620 52 A CB -1.048 17.915 19.000 -0.061 0.000 0.819 52 A HN 0.732 nan 8.150 nan 0.000 0.442 53 E N -0.127 120.057 120.200 -0.026 0.000 2.051 53 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 53 E C 2.006 178.647 176.600 0.069 0.000 0.991 53 E CA 1.750 58.160 56.400 0.016 0.000 0.799 53 E CB -0.349 29.345 29.700 -0.011 0.000 0.748 53 E HN 0.478 nan 8.360 nan 0.000 0.449 54 M N 0.006 119.618 119.600 0.020 0.000 2.108 54 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 54 M C 2.410 178.715 176.300 0.009 0.000 1.066 54 M CA 1.309 56.616 55.300 0.013 0.000 1.107 54 M CB -0.721 31.873 32.600 -0.010 0.000 1.356 54 M HN 0.241 nan 8.290 nan 0.000 0.406 55 L N -1.431 119.799 121.223 0.012 0.000 2.093 55 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 55 L C 2.628 179.507 176.870 0.014 0.000 1.085 55 L CA 1.156 55.995 54.840 -0.002 0.000 0.755 55 L CB -0.798 41.255 42.059 -0.010 0.000 0.904 55 L HN 0.220 nan 8.230 nan 0.000 0.435 56 Y N 0.594 120.856 120.300 -0.064 0.000 2.163 56 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 56 Y C 2.315 178.171 175.900 -0.073 0.000 1.136 56 Y CA 1.413 59.470 58.100 -0.072 0.000 1.147 56 Y CB -0.184 38.231 38.460 -0.076 0.000 0.987 56 Y HN -0.046 nan 8.280 nan 0.000 0.509 57 L N 0.511 121.705 121.223 -0.050 0.000 2.042 57 L HA -0.299 4.040 4.340 -0.000 0.000 0.210 57 L C 2.754 179.523 176.870 -0.168 0.000 1.076 57 L CA 1.997 56.754 54.840 -0.139 0.000 0.749 57 L CB -0.804 41.264 42.059 0.015 0.000 0.893 57 L HN 0.380 nan 8.230 nan 0.000 0.432 58 Q N 0.570 120.303 119.800 -0.112 0.000 2.061 58 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 58 Q C 2.281 178.197 176.000 -0.139 0.000 0.984 58 Q CA 2.031 57.773 55.803 -0.102 0.000 0.846 58 Q CB 0.017 28.711 28.738 -0.073 0.000 0.902 58 Q HN 0.329 nan 8.270 nan 0.000 0.421 59 K N -0.490 119.802 120.400 -0.181 0.000 2.057 59 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 59 K C 1.988 178.430 176.600 -0.263 0.000 1.049 59 K CA 1.807 57.972 56.287 -0.202 0.000 0.931 59 K CB -0.147 32.231 32.500 -0.203 0.000 0.714 59 K HN 0.409 nan 8.250 nan 0.000 0.440 60 T N -1.520 112.805 114.554 -0.382 0.000 3.085 60 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 60 T C 1.532 176.108 174.700 -0.207 0.000 1.127 60 T CA 0.565 62.441 62.100 -0.374 0.000 1.103 60 T CB -0.030 68.537 68.868 -0.502 0.000 0.921 60 T HN 0.154 nan 8.240 nan 0.000 0.510 61 L N 0.419 121.553 121.223 -0.149 0.000 2.607 61 L HA 0.424 4.764 4.340 -0.000 0.000 0.228 61 L C 1.825 178.669 176.870 -0.044 0.000 1.123 61 L CA 0.305 55.105 54.840 -0.066 0.000 0.890 61 L CB -0.155 41.873 42.059 -0.051 0.000 1.103 61 L HN 0.533 nan 8.230 nan 0.000 0.468 62 G N 0.653 109.409 108.800 -0.074 0.000 2.160 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 62 G C 0.388 175.261 174.900 -0.045 0.000 1.022 62 G CA 0.155 45.223 45.100 -0.052 0.000 0.741 62 G HN 0.328 nan 8.290 nan 0.000 0.508 63 L N -0.315 120.872 121.223 -0.059 0.000 2.959 63 L HA 0.316 4.656 4.340 -0.000 0.000 0.259 63 L C 1.335 178.166 176.870 -0.064 0.000 1.185 63 L CA -0.310 54.496 54.840 -0.056 0.000 0.998 63 L CB 0.504 42.530 42.059 -0.056 0.000 1.337 63 L HN 0.402 nan 8.230 nan 0.000 0.555 64 Q N 0.887 120.646 119.800 -0.067 0.000 2.330 64 Q HA 0.192 4.532 4.340 -0.000 0.000 0.279 64 Q C 1.196 177.161 176.000 -0.058 0.000 1.024 64 Q CA 1.295 57.059 55.803 -0.065 0.000 0.900 64 Q CB 0.683 29.383 28.738 -0.064 0.000 1.221 64 Q HN 0.416 nan 8.270 nan 0.000 0.396 65 G N 2.843 111.605 108.800 -0.064 0.000 2.213 65 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.236 65 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.236 65 G C -0.044 174.786 174.900 -0.117 0.000 0.991 65 G CA 0.089 45.148 45.100 -0.068 0.000 0.629 65 G HN 0.520 nan 8.290 nan 0.000 0.517 66 L N 1.413 122.566 121.223 -0.116 0.000 2.399 66 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 66 L C -1.755 175.008 176.870 -0.179 0.000 1.089 66 L CA -2.322 52.428 54.840 -0.149 0.000 0.802 66 L CB 0.916 42.916 42.059 -0.098 0.000 1.180 66 L HN -0.107 nan 8.230 nan 0.000 0.454 67 P HA 0.217 nan 4.420 nan 0.000 0.271 67 P C -1.329 175.939 177.300 -0.052 0.000 1.233 67 P CA -0.159 62.851 63.100 -0.149 0.000 0.789 67 P CB 0.638 32.270 31.700 -0.113 0.000 0.951 68 L N -1.381 119.843 121.223 0.002 0.000 2.540 68 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 68 L C -1.378 175.532 176.870 0.067 0.000 1.001 68 L CA -0.671 54.183 54.840 0.023 0.000 0.843 68 L CB 1.020 43.072 42.059 -0.011 0.000 1.436 68 L HN 0.132 nan 8.230 nan 0.000 0.410 69 I N 1.639 122.259 120.570 0.083 0.000 2.382 69 I HA 0.845 5.015 4.170 -0.000 0.000 0.286 69 I C 0.075 176.215 176.117 0.038 0.000 1.002 69 I CA -0.505 60.847 61.300 0.087 0.000 1.135 69 I CB 1.568 39.654 38.000 0.142 0.000 1.288 69 I HN 0.969 nan 8.210 nan 0.000 0.448 70 A N 4.064 126.891 122.820 0.012 0.000 2.387 70 A HA 0.637 4.956 4.320 -0.000 0.000 0.303 70 A C 0.155 177.727 177.584 -0.021 0.000 1.145 70 A CA -0.467 51.562 52.037 -0.014 0.000 0.801 70 A CB 0.794 19.778 19.000 -0.027 0.000 1.342 70 A HN 0.809 nan 8.150 nan 0.000 0.440 71 E N 0.011 120.186 120.200 -0.041 0.000 2.328 71 E HA -0.286 4.064 4.350 -0.000 0.000 0.233 71 E C -0.183 176.398 176.600 -0.032 0.000 1.219 71 E CA 0.853 57.235 56.400 -0.029 0.000 0.717 71 E CB -1.735 27.980 29.700 0.026 0.000 1.210 71 E HN 0.786 nan 8.360 nan 0.000 0.381 72 N N -1.814 116.849 118.700 -0.061 0.000 2.741 72 N HA -0.278 4.461 4.740 -0.000 0.000 0.250 72 N C 0.675 176.180 175.510 -0.009 0.000 1.115 72 N CA 1.104 54.125 53.050 -0.048 0.000 0.724 72 N CB -0.906 37.545 38.487 -0.058 0.000 1.090 72 N HN 0.748 nan 8.380 nan 0.000 0.558 73 G N -2.067 106.734 108.800 0.003 0.000 2.175 73 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.244 73 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.244 73 G C 0.916 175.815 174.900 -0.002 0.000 0.982 73 G CA 0.577 45.685 45.100 0.014 0.000 0.641 73 G HN 0.850 nan 8.290 nan 0.000 0.527 74 A N -0.812 122.008 122.820 0.000 0.000 2.066 74 A HA 0.581 4.901 4.320 -0.000 0.000 0.218 74 A C 1.061 178.634 177.584 -0.017 0.000 1.157 74 A CA 1.769 53.805 52.037 -0.001 0.000 0.670 74 A CB 0.253 19.268 19.000 0.026 0.000 0.804 74 A HN 1.133 nan 8.150 nan 0.000 0.453 75 V N 0.521 120.424 119.914 -0.019 0.000 2.531 75 V HA 0.439 4.558 4.120 -0.000 0.000 0.301 75 V C -0.927 175.148 176.094 -0.031 0.000 1.034 75 V CA -0.354 61.925 62.300 -0.034 0.000 0.865 75 V CB 1.659 33.466 31.823 -0.027 0.000 0.995 75 V HN 0.302 nan 8.190 nan 0.000 0.424 76 I N 3.787 124.323 120.570 -0.058 0.000 2.411 76 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 76 I C -0.301 175.801 176.117 -0.025 0.000 1.012 76 I CA -0.652 60.634 61.300 -0.024 0.000 1.119 76 I CB 1.880 39.838 38.000 -0.069 0.000 1.261 76 I HN 0.563 nan 8.210 nan 0.000 0.448 77 Q N 5.620 125.418 119.800 -0.003 0.000 2.296 77 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 77 Q C -1.147 174.859 176.000 0.009 0.000 0.981 77 Q CA -0.127 55.656 55.803 -0.034 0.000 0.905 77 Q CB 0.979 29.685 28.738 -0.053 0.000 1.186 77 Q HN 0.476 nan 8.270 nan 0.000 0.399 78 L N 2.888 124.120 121.223 0.016 0.000 2.395 78 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 78 L C 0.104 176.866 176.870 -0.180 0.000 1.133 78 L CA -0.001 54.905 54.840 0.111 0.000 0.812 78 L CB 0.811 43.143 42.059 0.455 0.000 1.125 78 L HN 0.807 nan 8.230 nan 0.000 0.452 79 A N 2.022 124.382 122.820 -0.766 0.000 2.565 79 A HA -0.019 4.301 4.320 -0.000 0.000 0.237 79 A C 1.314 178.771 177.584 -0.211 0.000 1.053 79 A CA 0.060 51.616 52.037 -0.802 0.000 0.755 79 A CB -0.213 17.759 19.000 -1.713 0.000 0.980 79 A HN 0.936 nan 8.150 nan 0.000 0.506 80 E N 0.631 120.786 120.200 -0.074 0.000 2.147 80 E HA -0.239 4.110 4.350 -0.000 0.000 0.199 80 E C 1.192 177.871 176.600 0.131 0.000 1.005 80 E CA 1.876 58.347 56.400 0.118 0.000 0.810 80 E CB 0.018 29.743 29.700 0.041 0.000 0.736 80 E HN 0.798 nan 8.360 nan 0.000 0.460 81 Q N -1.002 118.813 119.800 0.025 0.000 2.247 81 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 81 Q C 0.016 176.146 176.000 0.218 0.000 0.896 81 Q CA -0.093 55.757 55.803 0.079 0.000 0.950 81 Q CB 0.380 29.174 28.738 0.093 0.000 1.054 81 Q HN 0.386 nan 8.270 nan 0.000 0.482 82 W N 0.945 122.223 121.300 -0.037 0.000 3.269 82 W HA 0.170 4.830 4.660 -0.001 0.000 0.413 82 W C 1.058 177.342 176.519 -0.391 0.000 1.057 82 W CA -0.788 56.511 57.345 -0.077 0.000 1.953 82 W CB -0.137 29.384 29.460 0.103 0.000 1.053 82 W HN 0.267 nan 8.180 nan 0.000 0.753 83 Q N 0.966 120.360 119.800 -0.677 0.000 2.242 83 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 83 Q C 2.088 177.842 176.000 -0.410 0.000 0.992 83 Q CA 2.334 57.493 55.803 -1.073 0.000 0.889 83 Q CB -0.347 28.005 28.738 -0.643 0.000 0.913 83 Q HN 0.370 nan 8.270 nan 0.000 0.422 84 E N 0.151 120.239 120.200 -0.186 0.000 2.478 84 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 84 E C -0.107 176.482 176.600 -0.019 0.000 1.045 84 E CA 0.071 56.421 56.400 -0.083 0.000 0.868 84 E CB 0.279 29.932 29.700 -0.079 0.000 0.885 84 E HN 0.241 nan 8.360 nan 0.000 0.505 85 I N 3.256 123.849 120.570 0.038 0.000 2.416 85 I HA 0.093 4.263 4.170 -0.000 0.000 0.288 85 I C 0.266 176.510 176.117 0.212 0.000 1.051 85 I CA -0.448 60.917 61.300 0.108 0.000 1.375 85 I CB 0.524 38.610 38.000 0.144 0.000 1.407 85 I HN -0.069 nan 8.210 nan 0.000 0.516 86 D N 5.680 126.183 120.400 0.172 0.000 2.472 86 D HA 0.205 4.844 4.640 -0.000 0.000 0.248 86 D C 1.137 177.563 176.300 0.210 0.000 1.174 86 D CA 1.126 55.227 54.000 0.168 0.000 0.883 86 D CB 1.221 42.098 40.800 0.127 0.000 1.149 86 D HN 0.946 nan 8.370 nan 0.000 0.488 87 G N 3.075 111.977 108.800 0.171 0.000 2.278 87 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.210 87 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.210 87 G C 0.389 175.376 174.900 0.144 0.000 1.000 87 G CA -0.376 44.788 45.100 0.107 0.000 0.635 87 G HN 0.510 nan 8.290 nan 0.000 0.495 88 F N 4.179 124.200 119.950 0.120 0.000 2.642 88 F HA 0.357 4.883 4.527 -0.000 0.000 0.371 88 F C 0.259 176.101 175.800 0.070 0.000 1.120 88 F CA 0.053 58.129 58.000 0.125 0.000 1.331 88 F CB 0.839 39.928 39.000 0.148 0.000 1.044 88 F HN 0.037 nan 8.300 nan 0.000 0.594 89 P HA -0.029 nan 4.420 nan 0.000 0.236 89 P C -0.498 176.537 177.300 -0.442 0.000 1.177 89 P CA 0.787 63.132 63.100 -1.257 0.000 0.773 89 P CB 0.314 31.385 31.700 -1.049 0.000 0.878 90 R N 0.004 120.367 120.500 -0.229 0.000 2.535 90 R HA 0.507 4.846 4.340 -0.000 0.000 0.274 90 R C -1.266 174.965 176.300 -0.115 0.000 1.090 90 R CA -0.571 55.444 56.100 -0.143 0.000 0.930 90 R CB 1.318 31.535 30.300 -0.139 0.000 1.223 90 R HN -0.132 nan 8.270 nan 0.000 0.441 91 I N 6.097 126.581 120.570 -0.144 0.000 2.328 91 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 91 I C -0.377 175.657 176.117 -0.138 0.000 1.012 91 I CA -0.544 60.647 61.300 -0.182 0.000 1.195 91 I CB 1.385 39.169 38.000 -0.361 0.000 1.350 91 I HN 0.442 nan 8.210 nan 0.000 0.464 92 I N 4.766 125.279 120.570 -0.095 0.000 2.441 92 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 92 I C 0.674 176.760 176.117 -0.053 0.000 0.994 92 I CA -0.392 60.873 61.300 -0.058 0.000 1.144 92 I CB 1.986 39.966 38.000 -0.034 0.000 1.314 92 I HN 0.519 nan 8.210 nan 0.000 0.445 93 S N 3.703 119.381 115.700 -0.037 0.000 2.558 93 S HA 0.019 4.489 4.470 -0.000 0.000 0.291 93 S C 1.522 176.113 174.600 -0.015 0.000 1.306 93 S CA 0.287 58.470 58.200 -0.028 0.000 1.056 93 S CB 0.789 63.983 63.200 -0.011 0.000 0.836 93 S HN 0.879 nan 8.310 nan 0.000 0.504 94 G N 3.803 112.592 108.800 -0.018 0.000 2.479 94 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.220 94 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.220 94 G C 0.794 175.692 174.900 -0.002 0.000 1.115 94 G CA 0.523 45.617 45.100 -0.010 0.000 0.757 94 G HN 0.855 nan 8.290 nan 0.000 0.560 95 I N 1.870 122.440 120.570 -0.001 0.000 2.291 95 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 95 I C 0.291 176.421 176.117 0.022 0.000 1.050 95 I CA -0.582 60.721 61.300 0.004 0.000 1.245 95 I CB 0.455 38.452 38.000 -0.006 0.000 1.405 95 I HN 0.061 nan 8.210 nan 0.000 0.478 96 S N 5.074 120.792 115.700 0.030 0.000 2.624 96 S HA 0.072 4.542 4.470 -0.000 0.000 0.263 96 S C 1.247 175.899 174.600 0.087 0.000 1.287 96 S CA 0.266 58.505 58.200 0.065 0.000 0.990 96 S CB 0.671 63.908 63.200 0.063 0.000 0.950 96 S HN 0.811 nan 8.310 nan 0.000 0.561 97 H N 1.184 120.281 119.070 0.045 0.000 2.353 97 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 97 H C 2.041 177.392 175.328 0.040 0.000 1.103 97 H CA 2.382 58.461 56.048 0.053 0.000 1.293 97 H CB -0.958 28.857 29.762 0.089 0.000 1.372 97 H HN 0.735 nan 8.280 nan 0.000 0.501 98 G N -0.053 108.718 108.800 -0.049 0.000 2.421 98 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.216 98 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.216 98 G C 1.674 176.518 174.900 -0.093 0.000 1.171 98 G CA 0.817 45.863 45.100 -0.089 0.000 0.775 98 G HN 0.631 nan 8.290 nan 0.000 0.543 99 E N 0.093 120.265 120.200 -0.048 0.000 2.077 99 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 99 E C 2.471 179.038 176.600 -0.055 0.000 0.989 99 E CA 0.859 57.236 56.400 -0.038 0.000 0.800 99 E CB -0.221 29.468 29.700 -0.019 0.000 0.746 99 E HN 0.535 nan 8.360 nan 0.000 0.452 100 I N 0.632 121.159 120.570 -0.071 0.000 2.179 100 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 100 I C 2.547 178.614 176.117 -0.082 0.000 1.088 100 I CA 0.962 62.219 61.300 -0.072 0.000 1.357 100 I CB -0.245 37.723 38.000 -0.052 0.000 1.051 100 I HN 0.078 nan 8.210 nan 0.000 0.409 101 S N 0.985 116.587 115.700 -0.164 0.000 2.374 101 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 101 S C 2.016 176.599 174.600 -0.029 0.000 1.037 101 S CA 1.350 59.478 58.200 -0.120 0.000 1.024 101 S CB -0.457 62.596 63.200 -0.245 0.000 0.861 101 S HN 0.324 nan 8.310 nan 0.000 0.456 102 L N 0.947 122.146 121.223 -0.039 0.000 1.989 102 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 102 L C 2.411 179.288 176.870 0.012 0.000 1.071 102 L CA 1.162 55.997 54.840 -0.008 0.000 0.749 102 L CB -0.848 41.202 42.059 -0.015 0.000 0.890 102 L HN 0.212 nan 8.230 nan 0.000 0.431 103 V N 0.137 120.048 119.914 -0.004 0.000 2.287 103 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 103 V C 2.402 178.528 176.094 0.052 0.000 1.053 103 V CA 1.855 64.153 62.300 -0.003 0.000 1.027 103 V CB -0.406 31.387 31.823 -0.050 0.000 0.646 103 V HN 0.351 nan 8.190 nan 0.000 0.447 104 L N -0.104 121.173 121.223 0.089 0.000 2.056 104 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 104 L C 2.494 179.577 176.870 0.356 0.000 1.078 104 L CA 1.434 56.429 54.840 0.258 0.000 0.749 104 L CB -0.741 41.484 42.059 0.276 0.000 0.901 104 L HN 0.408 nan 8.230 nan 0.000 0.433 105 N N -0.441 118.378 118.700 0.199 0.000 2.120 105 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 105 N C 1.789 177.361 175.510 0.104 0.000 1.024 105 N CA 1.907 55.036 53.050 0.132 0.000 0.852 105 N CB -0.320 38.209 38.487 0.070 0.000 1.003 105 N HN 0.316 nan 8.380 nan 0.000 0.424 106 T N 2.264 116.872 114.554 0.090 0.000 2.708 106 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 106 T C 2.212 176.968 174.700 0.094 0.000 1.037 106 T CA 0.714 62.852 62.100 0.062 0.000 1.146 106 T CB -0.268 68.625 68.868 0.041 0.000 0.865 106 T HN 0.145 nan 8.240 nan 0.000 0.435 107 L N 0.279 121.614 121.223 0.186 0.000 2.046 107 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 107 L C 2.886 179.974 176.870 0.364 0.000 1.077 107 L CA 1.343 56.380 54.840 0.328 0.000 0.747 107 L CB -0.453 41.882 42.059 0.460 0.000 0.896 107 L HN 0.155 nan 8.230 nan 0.000 0.432 108 R N -0.015 120.688 120.500 0.338 0.000 2.073 108 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 108 R C 2.304 178.575 176.300 -0.049 0.000 1.134 108 R CA 1.297 57.470 56.100 0.123 0.000 0.952 108 R CB 0.027 30.263 30.300 -0.106 0.000 0.850 108 R HN 0.235 nan 8.270 nan 0.000 0.433 109 E N 0.486 120.663 120.200 -0.037 0.000 2.077 109 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 109 E C 1.813 178.277 176.600 -0.227 0.000 0.989 109 E CA 1.309 57.664 56.400 -0.074 0.000 0.800 109 E CB -0.036 29.649 29.700 -0.025 0.000 0.746 109 E HN 0.197 nan 8.360 nan 0.000 0.452 110 K N 0.501 120.762 120.400 -0.231 0.000 2.128 110 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 110 K C 1.602 177.870 176.600 -0.554 0.000 1.050 110 K CA 0.930 57.041 56.287 -0.295 0.000 0.966 110 K CB 0.398 32.829 32.500 -0.116 0.000 0.759 110 K HN -0.142 nan 8.250 nan 0.000 0.454 111 E N -0.352 119.544 120.200 -0.506 0.000 2.489 111 E HA 0.055 4.405 4.350 -0.000 0.000 0.204 111 E C -0.508 175.705 176.600 -0.645 0.000 1.006 111 E CA 0.099 56.159 56.400 -0.567 0.000 0.936 111 E CB 0.515 29.895 29.700 -0.534 0.000 1.002 111 E HN 0.342 nan 8.360 nan 0.000 0.488 112 H N -0.712 118.212 119.070 -0.243 0.000 2.936 112 H HA -0.162 4.393 4.556 -0.001 0.000 0.276 112 H C -0.379 174.815 175.328 -0.224 0.000 1.216 112 H CA 0.509 56.432 56.048 -0.208 0.000 1.132 112 H CB -2.810 26.841 29.762 -0.185 0.000 1.303 112 H HN 0.073 nan 8.280 nan 0.000 0.370 113 F N 1.471 121.450 119.950 0.049 0.000 2.572 113 F HA 0.099 4.626 4.527 -0.001 0.000 0.370 113 F C 1.474 177.139 175.800 -0.225 0.000 1.103 113 F CA 0.632 58.635 58.000 0.004 0.000 1.286 113 F CB 0.509 39.654 39.000 0.242 0.000 1.105 113 F HN -0.102 nan 8.300 nan 0.000 0.583 114 K N 5.145 125.403 120.400 -0.235 0.000 2.281 114 K HA 0.497 4.817 4.320 -0.000 0.000 0.272 114 K C -1.105 175.182 176.600 -0.522 0.000 1.048 114 K CA -0.335 55.721 56.287 -0.385 0.000 0.898 114 K CB 0.765 33.070 32.500 -0.325 0.000 1.128 114 K HN 0.535 nan 8.250 nan 0.000 0.460 115 F N -1.832 117.884 119.950 -0.389 0.000 2.741 115 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 115 F C -1.181 174.582 175.800 -0.063 0.000 1.149 115 F CA -1.000 56.836 58.000 -0.273 0.000 0.930 115 F CB 1.440 40.303 39.000 -0.227 0.000 1.312 115 F HN 0.048 nan 8.300 nan 0.000 0.450 116 T N 1.038 115.743 114.554 0.252 0.000 2.881 116 T HA 0.541 4.891 4.350 -0.000 0.000 0.291 116 T C -0.330 174.631 174.700 0.434 0.000 0.990 116 T CA -0.586 61.669 62.100 0.259 0.000 0.976 116 T CB 1.403 70.418 68.868 0.246 0.000 0.970 116 T HN 0.978 nan 8.240 nan 0.000 0.438 117 T N 0.115 114.937 114.554 0.446 0.000 2.874 117 T HA 0.455 4.804 4.350 -0.000 0.000 0.281 117 T C 0.948 175.979 174.700 0.552 0.000 0.994 117 T CA -0.654 61.712 62.100 0.444 0.000 1.015 117 T CB 0.378 69.458 68.868 0.353 0.000 1.028 117 T HN 0.212 nan 8.240 nan 0.000 0.523 118 F N 0.802 120.877 119.950 0.208 0.000 2.250 118 F HA -0.010 4.516 4.527 -0.001 0.000 0.301 118 F C 2.170 178.046 175.800 0.127 0.000 1.077 118 F CA 0.730 58.840 58.000 0.182 0.000 1.348 118 F CB -0.752 38.335 39.000 0.145 0.000 1.040 118 F HN 0.634 nan 8.300 nan 0.000 0.509 119 D N -0.346 120.246 120.400 0.320 0.000 2.224 119 D HA -0.131 4.508 4.640 -0.000 0.000 0.205 119 D C 1.366 177.751 176.300 0.142 0.000 0.965 119 D CA 0.977 55.107 54.000 0.216 0.000 0.852 119 D CB -0.244 40.699 40.800 0.240 0.000 0.947 119 D HN 0.306 nan 8.370 nan 0.000 0.494 120 D N 0.778 121.274 120.400 0.159 0.000 2.371 120 D HA -0.038 4.602 4.640 -0.000 0.000 0.221 120 D C 1.062 177.387 176.300 0.042 0.000 0.986 120 D CA 0.332 54.395 54.000 0.105 0.000 0.899 120 D CB 0.636 41.517 40.800 0.135 0.000 0.902 120 D HN 0.199 nan 8.370 nan 0.000 0.530 121 V N -1.242 118.664 119.914 -0.014 0.000 3.126 121 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 121 V C -0.630 175.360 176.094 -0.173 0.000 1.138 121 V CA -1.244 60.969 62.300 -0.144 0.000 1.034 121 V CB 2.129 33.740 31.823 -0.353 0.000 1.075 121 V HN -0.169 nan 8.190 nan 0.000 0.442 122 D N 0.273 120.551 120.400 -0.203 0.000 2.383 122 D HA 0.255 4.895 4.640 -0.000 0.000 0.248 122 D C 0.466 176.618 176.300 -0.246 0.000 1.170 122 D CA 0.115 54.009 54.000 -0.177 0.000 0.977 122 D CB 0.584 41.301 40.800 -0.139 0.000 1.120 122 D HN 0.738 nan 8.370 nan 0.000 0.481 123 D N -0.689 119.595 120.400 -0.192 0.000 2.317 123 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 123 D C 1.753 177.919 176.300 -0.223 0.000 0.966 123 D CA 0.874 54.746 54.000 -0.214 0.000 0.876 123 D CB -0.561 40.147 40.800 -0.153 0.000 0.927 123 D HN 0.409 nan 8.370 nan 0.000 0.519 124 A N 0.323 123.025 122.820 -0.197 0.000 1.969 124 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 124 A C 2.251 179.680 177.584 -0.258 0.000 1.169 124 A CA 1.783 53.712 52.037 -0.181 0.000 0.635 124 A CB -0.942 17.979 19.000 -0.133 0.000 0.810 124 A HN 0.287 nan 8.150 nan 0.000 0.445 125 T N 0.069 114.391 114.554 -0.387 0.000 2.812 125 T HA 0.002 4.352 4.350 -0.000 0.000 0.264 125 T C 1.760 175.910 174.700 -0.916 0.000 1.042 125 T CA 1.314 63.022 62.100 -0.654 0.000 1.140 125 T CB -0.322 68.089 68.868 -0.762 0.000 0.870 125 T HN 0.420 nan 8.240 nan 0.000 0.445 126 I N 1.503 121.618 120.570 -0.758 0.000 2.315 126 I HA -0.146 4.023 4.170 -0.000 0.000 0.248 126 I C 2.876 178.834 176.117 -0.265 0.000 1.117 126 I CA 0.906 61.838 61.300 -0.614 0.000 1.404 126 I CB -0.431 37.187 38.000 -0.637 0.000 1.071 126 I HN 0.178 nan 8.210 nan 0.000 0.419 127 A N 0.542 123.233 122.820 -0.215 0.000 1.883 127 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 127 A C 2.223 179.792 177.584 -0.024 0.000 1.186 127 A CA 1.936 53.917 52.037 -0.093 0.000 0.624 127 A CB -0.619 18.325 19.000 -0.094 0.000 0.822 127 A HN 0.448 nan 8.150 nan 0.000 0.444 128 E N -1.385 118.776 120.200 -0.065 0.000 2.077 128 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 128 E C 1.858 178.586 176.600 0.214 0.000 0.989 128 E CA 1.271 57.692 56.400 0.036 0.000 0.800 128 E CB -0.207 29.484 29.700 -0.016 0.000 0.746 128 E HN 0.842 nan 8.360 nan 0.000 0.452 129 W N 0.548 121.874 121.300 0.043 0.000 2.388 129 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 129 W C 2.540 179.208 176.519 0.249 0.000 1.212 129 W CA 1.874 59.307 57.345 0.147 0.000 1.271 129 W CB -1.107 28.433 29.460 0.133 0.000 1.126 129 W HN 0.187 nan 8.180 nan 0.000 0.535 130 T N -4.305 110.500 114.554 0.419 0.000 3.037 130 T HA 0.348 4.697 4.350 -0.000 0.000 0.252 130 T C 1.758 176.597 174.700 0.232 0.000 1.073 130 T CA 0.882 63.209 62.100 0.377 0.000 1.091 130 T CB -0.024 69.031 68.868 0.312 0.000 0.935 130 T HN 0.251 nan 8.240 nan 0.000 0.488 131 G N 1.491 110.393 108.800 0.170 0.000 2.162 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 131 G C 0.020 174.974 174.900 0.091 0.000 0.976 131 G CA 0.326 45.499 45.100 0.121 0.000 0.655 131 G HN 0.623 nan 8.290 nan 0.000 0.533 132 L N 1.054 122.321 121.223 0.074 0.000 2.479 132 L HA 0.541 4.880 4.340 -0.000 0.000 0.248 132 L C 1.609 178.470 176.870 -0.014 0.000 1.205 132 L CA -0.161 54.695 54.840 0.026 0.000 0.817 132 L CB 0.592 42.659 42.059 0.013 0.000 1.162 132 L HN 0.389 nan 8.230 nan 0.000 0.486 133 S N -0.523 115.142 115.700 -0.059 0.000 2.624 133 S HA 0.243 4.713 4.470 -0.000 0.000 0.263 133 S C 0.955 175.498 174.600 -0.095 0.000 1.287 133 S CA -0.707 57.446 58.200 -0.079 0.000 0.990 133 S CB 1.022 64.142 63.200 -0.133 0.000 0.950 133 S HN 0.506 nan 8.310 nan 0.000 0.561 134 R N 0.823 121.268 120.500 -0.091 0.000 2.103 134 R HA -0.141 4.198 4.340 -0.000 0.000 0.242 134 R C 2.765 178.991 176.300 -0.123 0.000 1.142 134 R CA 1.849 57.888 56.100 -0.103 0.000 0.960 134 R CB -0.791 29.458 30.300 -0.085 0.000 0.858 134 R HN 0.901 nan 8.270 nan 0.000 0.439 135 S N 0.264 115.879 115.700 -0.142 0.000 2.368 135 S HA -0.175 4.294 4.470 -0.000 0.000 0.224 135 S C 1.970 176.434 174.600 -0.227 0.000 1.029 135 S CA 0.839 58.932 58.200 -0.179 0.000 0.988 135 S CB -0.150 62.930 63.200 -0.201 0.000 0.838 135 S HN 0.327 nan 8.310 nan 0.000 0.462 136 Q N 0.763 120.417 119.800 -0.244 0.000 2.123 136 Q HA 0.080 4.420 4.340 -0.000 0.000 0.199 136 Q C 2.615 178.532 176.000 -0.138 0.000 0.966 136 Q CA 1.156 56.816 55.803 -0.238 0.000 0.845 136 Q CB -0.500 28.117 28.738 -0.202 0.000 0.907 136 Q HN 0.777 nan 8.270 nan 0.000 0.439 137 A N 1.112 123.864 122.820 -0.115 0.000 1.940 137 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 137 A C 2.273 179.795 177.584 -0.103 0.000 1.176 137 A CA 1.715 53.690 52.037 -0.102 0.000 0.631 137 A CB -0.723 18.198 19.000 -0.132 0.000 0.814 137 A HN 0.427 nan 8.150 nan 0.000 0.446 138 A N -0.173 122.578 122.820 -0.114 0.000 1.908 138 A HA -0.082 4.237 4.320 -0.000 0.000 0.218 138 A C 2.120 179.654 177.584 -0.083 0.000 1.181 138 A CA 1.627 53.607 52.037 -0.096 0.000 0.627 138 A CB -0.627 18.312 19.000 -0.102 0.000 0.818 138 A HN 0.511 nan 8.150 nan 0.000 0.445 139 L N -1.501 119.657 121.223 -0.108 0.000 2.217 139 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 139 L C 2.537 179.360 176.870 -0.078 0.000 1.107 139 L CA 1.378 56.157 54.840 -0.102 0.000 0.783 139 L CB -0.728 41.249 42.059 -0.137 0.000 0.919 139 L HN 0.295 nan 8.230 nan 0.000 0.442 140 T N -0.916 113.615 114.554 -0.039 0.000 3.007 140 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 140 T C 1.828 176.598 174.700 0.116 0.000 1.107 140 T CA 1.124 63.247 62.100 0.038 0.000 1.118 140 T CB -0.008 68.936 68.868 0.126 0.000 0.889 140 T HN 0.370 nan 8.240 nan 0.000 0.506 141 Q N -0.227 119.620 119.800 0.079 0.000 2.402 141 Q HA 0.227 4.566 4.340 -0.000 0.000 0.206 141 Q C 0.458 176.523 176.000 0.109 0.000 0.919 141 Q CA 0.267 56.171 55.803 0.169 0.000 0.923 141 Q CB 0.233 29.013 28.738 0.070 0.000 1.048 141 Q HN 0.436 nan 8.270 nan 0.000 0.515 142 L N 2.635 123.835 121.223 -0.039 0.000 2.437 142 L HA 0.121 4.461 4.340 -0.000 0.000 0.243 142 L C -0.063 176.714 176.870 -0.155 0.000 1.346 142 L CA -0.240 54.546 54.840 -0.089 0.000 1.233 142 L CB -0.438 41.572 42.059 -0.082 0.000 1.436 142 L HN 0.136 nan 8.230 nan 0.000 0.416 143 H N 1.096 120.027 119.070 -0.231 0.000 2.707 143 H HA 0.078 4.634 4.556 -0.001 0.000 0.359 143 H C 0.299 175.519 175.328 -0.179 0.000 1.113 143 H CA 0.110 56.045 56.048 -0.188 0.000 1.422 143 H CB 1.841 31.517 29.762 -0.142 0.000 1.443 143 H HN 0.466 nan 8.280 nan 0.000 0.591 144 E N 1.163 121.404 120.200 0.067 0.000 2.290 144 E HA 0.158 4.508 4.350 -0.000 0.000 0.197 144 E C 0.527 177.215 176.600 0.147 0.000 0.948 144 E CA 0.258 56.706 56.400 0.079 0.000 0.895 144 E CB 0.690 30.406 29.700 0.026 0.000 0.865 144 E HN 0.658 nan 8.360 nan 0.000 0.486 145 A N 0.855 123.772 122.820 0.161 0.000 2.579 145 A HA 0.307 4.626 4.320 -0.000 0.000 0.254 145 A C -0.296 177.377 177.584 0.148 0.000 0.873 145 A CA -0.184 51.931 52.037 0.131 0.000 1.106 145 A CB 0.258 19.297 19.000 0.065 0.000 1.222 145 A HN 0.102 nan 8.150 nan 0.000 0.470 146 S N -1.824 114.014 115.700 0.230 0.000 2.636 146 S HA 0.747 5.216 4.470 -0.000 0.000 0.268 146 S C -1.390 173.314 174.600 0.173 0.000 1.159 146 S CA -0.634 57.690 58.200 0.208 0.000 0.815 146 S CB 1.550 64.892 63.200 0.237 0.000 1.130 146 S HN 0.756 nan 8.310 nan 0.000 0.471 147 V N 1.189 121.136 119.914 0.055 0.000 2.709 147 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 147 V C -0.494 175.541 176.094 -0.098 0.000 1.062 147 V CA -0.403 61.821 62.300 -0.127 0.000 0.901 147 V CB 2.191 34.008 31.823 -0.009 0.000 1.003 147 V HN 1.064 nan 8.190 nan 0.000 0.425 148 T N 6.472 120.838 114.554 -0.313 0.000 2.837 148 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 148 T C -0.531 173.991 174.700 -0.297 0.000 0.984 148 T CA -0.250 61.619 62.100 -0.385 0.000 1.049 148 T CB 1.026 69.423 68.868 -0.785 0.000 0.947 148 T HN 0.600 nan 8.240 nan 0.000 0.472 149 L N 0.568 121.715 121.223 -0.127 0.000 2.479 149 L HA 0.787 5.126 4.340 -0.000 0.000 0.255 149 L C -1.317 175.730 176.870 0.296 0.000 1.026 149 L CA -1.122 53.818 54.840 0.167 0.000 0.842 149 L CB 1.254 43.468 42.059 0.257 0.000 1.444 149 L HN 0.519 nan 8.230 nan 0.000 0.409 150 I N 1.792 122.557 120.570 0.326 0.000 2.339 150 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 150 I C -0.942 175.374 176.117 0.330 0.000 0.994 150 I CA -0.207 61.277 61.300 0.306 0.000 1.191 150 I CB 1.397 39.416 38.000 0.033 0.000 1.343 150 I HN 0.642 nan 8.210 nan 0.000 0.458 151 W N 7.643 129.056 121.300 0.188 0.000 2.335 151 W HA 0.287 4.947 4.660 -0.000 0.000 0.306 151 W C -0.037 176.521 176.519 0.065 0.000 1.216 151 W CA -0.490 56.890 57.345 0.059 0.000 1.237 151 W CB 0.937 30.330 29.460 -0.112 0.000 1.243 151 W HN 0.597 nan 8.180 nan 0.000 0.493 152 R N 3.278 123.428 120.500 -0.583 0.000 2.577 152 R HA 0.087 4.427 4.340 -0.000 0.000 0.344 152 R C -0.173 175.827 176.300 -0.499 0.000 1.037 152 R CA -0.355 55.519 56.100 -0.377 0.000 1.102 152 R CB 0.558 30.722 30.300 -0.228 0.000 1.313 152 R HN 0.339 nan 8.270 nan 0.000 0.561 153 D N 0.357 120.190 120.400 -0.946 0.000 2.592 153 D HA 0.197 4.836 4.640 -0.000 0.000 0.259 153 D C -0.037 176.291 176.300 0.048 0.000 1.144 153 D CA -0.257 53.468 54.000 -0.458 0.000 1.080 153 D CB 1.604 42.073 40.800 -0.551 0.000 1.225 153 D HN 0.006 nan 8.370 nan 0.000 0.619 154 S N -0.332 115.480 115.700 0.186 0.000 2.624 154 S HA 0.146 4.615 4.470 -0.000 0.000 0.263 154 S C 0.685 175.491 174.600 0.343 0.000 1.287 154 S CA -0.395 57.946 58.200 0.234 0.000 0.990 154 S CB 0.859 64.151 63.200 0.152 0.000 0.950 154 S HN 0.303 nan 8.310 nan 0.000 0.561 155 D N 0.608 121.140 120.400 0.220 0.000 2.144 155 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 155 D C 1.820 178.196 176.300 0.126 0.000 0.984 155 D CA 1.106 55.198 54.000 0.153 0.000 0.834 155 D CB -0.164 40.701 40.800 0.107 0.000 0.955 155 D HN 0.592 nan 8.370 nan 0.000 0.465 156 E N 0.471 120.754 120.200 0.139 0.000 2.107 156 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 156 E C 2.171 178.885 176.600 0.191 0.000 0.982 156 E CA 0.434 56.912 56.400 0.130 0.000 0.809 156 E CB 0.021 29.787 29.700 0.109 0.000 0.756 156 E HN 0.231 nan 8.360 nan 0.000 0.459 157 R N 0.349 121.019 120.500 0.285 0.000 2.092 157 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 157 R C 2.298 178.868 176.300 0.449 0.000 1.119 157 R CA 0.747 57.133 56.100 0.476 0.000 0.970 157 R CB -0.679 29.938 30.300 0.527 0.000 0.864 157 R HN 0.279 nan 8.270 nan 0.000 0.440 158 M N 0.350 120.111 119.600 0.268 0.000 2.117 158 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 158 M C 2.077 178.240 176.300 -0.228 0.000 1.065 158 M CA 1.914 57.005 55.300 -0.349 0.000 1.114 158 M CB -0.136 32.090 32.600 -0.623 0.000 1.361 158 M HN 0.132 nan 8.290 nan 0.000 0.408 159 A N 0.926 123.713 122.820 -0.055 0.000 1.902 159 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 159 A C 1.985 179.554 177.584 -0.025 0.000 1.181 159 A CA 1.906 53.922 52.037 -0.035 0.000 0.623 159 A CB -0.955 18.054 19.000 0.014 0.000 0.818 159 A HN 0.827 nan 8.150 nan 0.000 0.443 160 Q N -2.270 117.568 119.800 0.064 0.000 2.172 160 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 160 Q C 1.950 177.938 176.000 -0.020 0.000 0.964 160 Q CA 1.408 57.274 55.803 0.106 0.000 0.855 160 Q CB -0.585 28.313 28.738 0.266 0.000 0.918 160 Q HN 0.526 nan 8.270 nan 0.000 0.444 161 F N 2.487 122.171 119.950 -0.443 0.000 2.046 161 F HA -0.213 4.314 4.527 -0.001 0.000 0.297 161 F C 2.492 177.900 175.800 -0.654 0.000 1.123 161 F CA 2.122 59.591 58.000 -0.886 0.000 1.199 161 F CB -0.690 37.537 39.000 -1.288 0.000 0.972 161 F HN 0.037 nan 8.300 nan 0.000 0.474 162 T N 0.101 114.360 114.554 -0.492 0.000 2.665 162 T HA -0.271 4.078 4.350 -0.000 0.000 0.268 162 T C 2.087 176.609 174.700 -0.297 0.000 1.035 162 T CA 1.736 63.616 62.100 -0.366 0.000 1.151 162 T CB -0.773 68.036 68.868 -0.098 0.000 0.862 162 T HN 0.402 nan 8.240 nan 0.000 0.438 163 A N 1.009 123.705 122.820 -0.207 0.000 1.883 163 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 163 A C 2.257 179.740 177.584 -0.168 0.000 1.186 163 A CA 2.221 54.176 52.037 -0.137 0.000 0.624 163 A CB -0.614 18.344 19.000 -0.070 0.000 0.822 163 A HN 0.423 nan 8.150 nan 0.000 0.444 164 R N -0.148 120.222 120.500 -0.216 0.000 2.081 164 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 164 R C 1.993 178.109 176.300 -0.307 0.000 1.131 164 R CA 1.508 57.479 56.100 -0.215 0.000 0.960 164 R CB -0.724 29.467 30.300 -0.182 0.000 0.856 164 R HN 0.540 nan 8.270 nan 0.000 0.436 165 L N 0.419 121.341 121.223 -0.503 0.000 2.012 165 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 165 L C 1.887 178.600 176.870 -0.262 0.000 1.073 165 L CA 1.551 56.109 54.840 -0.471 0.000 0.748 165 L CB -0.651 41.012 42.059 -0.659 0.000 0.891 165 L HN 0.280 nan 8.230 nan 0.000 0.431 166 N N 0.255 118.827 118.700 -0.213 0.000 2.120 166 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 166 N C 1.680 177.130 175.510 -0.100 0.000 1.024 166 N CA 1.599 54.574 53.050 -0.126 0.000 0.852 166 N CB -0.310 38.118 38.487 -0.097 0.000 1.003 166 N HN 0.537 nan 8.380 nan 0.000 0.424 167 E N 0.661 120.799 120.200 -0.103 0.000 2.338 167 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 167 E C 0.975 177.530 176.600 -0.073 0.000 1.007 167 E CA 0.573 56.928 56.400 -0.075 0.000 0.849 167 E CB -0.186 29.476 29.700 -0.063 0.000 0.774 167 E HN 0.352 nan 8.360 nan 0.000 0.506 168 L N 0.490 121.654 121.223 -0.098 0.000 2.653 168 L HA 0.310 4.650 4.340 -0.000 0.000 0.231 168 L C 1.089 177.913 176.870 -0.077 0.000 1.153 168 L CA 0.230 55.018 54.840 -0.087 0.000 0.933 168 L CB 0.317 42.310 42.059 -0.110 0.000 1.175 168 L HN 0.370 nan 8.230 nan 0.000 0.473 169 G N 0.802 109.560 108.800 -0.071 0.000 2.176 169 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 169 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 169 G C -0.094 174.772 174.900 -0.057 0.000 1.024 169 G CA 0.053 45.121 45.100 -0.055 0.000 0.755 169 G HN 0.266 nan 8.290 nan 0.000 0.507 170 L N -0.274 120.898 121.223 -0.084 0.000 2.354 170 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 170 L C 0.547 177.374 176.870 -0.072 0.000 1.005 170 L CA -1.191 53.600 54.840 -0.081 0.000 0.819 170 L CB 1.917 43.898 42.059 -0.130 0.000 1.311 170 L HN 0.470 nan 8.230 nan 0.000 0.423 171 Q N 0.905 120.696 119.800 -0.015 0.000 2.297 171 Q HA 0.570 4.910 4.340 -0.000 0.000 0.269 171 Q C -1.595 174.490 176.000 0.143 0.000 1.051 171 Q CA -0.720 55.105 55.803 0.037 0.000 0.869 171 Q CB 2.734 31.503 28.738 0.052 0.000 1.346 171 Q HN 0.394 nan 8.270 nan 0.000 0.457 172 F N 1.849 121.784 119.950 -0.026 0.000 2.496 172 F HA 0.509 5.035 4.527 -0.000 0.000 0.341 172 F C -1.344 174.602 175.800 0.243 0.000 1.134 172 F CA -1.405 56.622 58.000 0.044 0.000 0.968 172 F CB 1.726 40.646 39.000 -0.133 0.000 1.205 172 F HN 0.685 nan 8.300 nan 0.000 0.436 173 M N 5.565 125.301 119.600 0.226 0.000 2.294 173 M HA 0.357 4.837 4.480 -0.000 0.000 0.335 173 M C -0.897 175.345 176.300 -0.097 0.000 1.079 173 M CA -0.466 54.892 55.300 0.096 0.000 0.982 173 M CB 1.461 34.122 32.600 0.102 0.000 1.651 173 M HN 0.630 nan 8.290 nan 0.000 0.437 174 Q N 3.136 122.659 119.800 -0.462 0.000 2.322 174 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 174 Q C -0.233 175.453 176.000 -0.523 0.000 0.960 174 Q CA -0.273 54.873 55.803 -1.096 0.000 0.934 174 Q CB 1.356 29.245 28.738 -1.415 0.000 1.200 174 Q HN 0.978 nan 8.270 nan 0.000 0.435 175 G N 1.498 110.066 108.800 -0.386 0.000 2.531 175 G HA2 0.408 4.368 3.960 -0.000 0.000 0.281 175 G HA3 0.408 4.368 3.960 -0.000 0.000 0.281 175 G C 0.587 175.340 174.900 -0.244 0.000 1.382 175 G CA 0.159 45.169 45.100 -0.151 0.000 1.045 175 G HN 0.743 nan 8.290 nan 0.000 0.533 176 A N -0.551 122.182 122.820 -0.146 0.000 1.865 176 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 176 A C 2.325 179.743 177.584 -0.276 0.000 1.191 176 A CA 1.961 53.895 52.037 -0.172 0.000 0.623 176 A CB -0.243 18.698 19.000 -0.099 0.000 0.826 176 A HN 0.584 nan 8.150 nan 0.000 0.444 177 R N -3.508 116.763 120.500 -0.381 0.000 2.435 177 R HA 0.361 4.701 4.340 -0.000 0.000 0.221 177 R C -0.711 175.042 176.300 -0.911 0.000 0.885 177 R CA -0.131 55.547 56.100 -0.704 0.000 1.018 177 R CB 0.485 30.206 30.300 -0.965 0.000 1.259 177 R HN 0.424 nan 8.270 nan 0.000 0.597 178 F N -1.262 118.577 119.950 -0.184 0.000 2.618 178 F HA 0.463 4.990 4.527 -0.000 0.000 0.332 178 F C -0.367 175.104 175.800 -0.548 0.000 1.061 178 F CA -1.584 56.251 58.000 -0.276 0.000 0.974 178 F CB 0.673 39.496 39.000 -0.295 0.000 1.310 178 F HN -0.222 nan 8.300 nan 0.000 0.491 179 W N 0.501 121.655 121.300 -0.244 0.000 2.436 179 W HA 0.544 5.204 4.660 -0.001 0.000 0.347 179 W C -0.459 175.698 176.519 -0.604 0.000 1.136 179 W CA -0.174 56.923 57.345 -0.413 0.000 1.286 179 W CB 0.722 29.968 29.460 -0.357 0.000 1.253 179 W HN 0.185 nan 8.180 nan 0.000 0.617 180 H N 0.676 119.896 119.070 0.250 0.000 2.771 180 H HA 0.516 5.072 4.556 -0.001 0.000 0.361 180 H C -1.218 174.277 175.328 0.278 0.000 1.108 180 H CA -0.821 55.346 56.048 0.198 0.000 1.201 180 H CB 1.725 31.547 29.762 0.100 0.000 1.681 180 H HN 0.043 nan 8.280 nan 0.000 0.534 181 V N 4.967 125.069 119.914 0.313 0.000 2.448 181 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 181 V C 0.045 176.220 176.094 0.136 0.000 1.025 181 V CA -0.648 61.780 62.300 0.214 0.000 0.859 181 V CB 1.653 33.537 31.823 0.102 0.000 0.988 181 V HN 0.611 nan 8.190 nan 0.000 0.431 182 L N 0.708 121.989 121.223 0.097 0.000 2.838 182 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 182 L C -0.682 176.208 176.870 0.032 0.000 1.040 182 L CA -0.975 53.907 54.840 0.069 0.000 0.906 182 L CB 1.775 43.886 42.059 0.086 0.000 1.501 182 L HN 0.418 nan 8.230 nan 0.000 0.407 183 D N 1.189 121.601 120.400 0.020 0.000 2.662 183 D HA 0.055 4.695 4.640 -0.000 0.000 0.233 183 D C 1.135 177.437 176.300 0.004 0.000 1.129 183 D CA 1.148 55.150 54.000 0.003 0.000 0.851 183 D CB 1.867 42.668 40.800 0.002 0.000 1.152 183 D HN 0.821 nan 8.370 nan 0.000 0.507 184 A N 3.316 126.132 122.820 -0.007 0.000 2.019 184 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 184 A C 1.970 179.553 177.584 -0.002 0.000 1.164 184 A CA 1.737 53.771 52.037 -0.005 0.000 0.644 184 A CB -0.279 18.710 19.000 -0.018 0.000 0.805 184 A HN 0.595 nan 8.150 nan 0.000 0.449 185 S N -1.246 114.451 115.700 -0.005 0.000 2.605 185 S HA 0.605 5.075 4.470 -0.000 0.000 0.217 185 S C 0.690 175.289 174.600 -0.001 0.000 0.958 185 S CA 0.233 58.431 58.200 -0.003 0.000 0.919 185 S CB -0.389 62.807 63.200 -0.006 0.000 0.780 185 S HN 0.769 nan 8.310 nan 0.000 0.507 186 A N 0.408 123.228 122.820 0.000 0.000 2.269 186 A HA 0.900 5.220 4.320 -0.000 0.000 0.319 186 A C 0.459 178.048 177.584 0.007 0.000 1.110 186 A CA -0.279 51.758 52.037 0.001 0.000 0.847 186 A CB 0.831 19.831 19.000 -0.001 0.000 1.161 186 A HN 1.135 nan 8.150 nan 0.000 0.497 187 G N -0.693 108.113 108.800 0.009 0.000 2.404 187 G HA2 0.374 4.334 3.960 -0.000 0.000 0.298 187 G HA3 0.374 4.334 3.960 -0.000 0.000 0.298 187 G C -0.094 174.815 174.900 0.014 0.000 1.577 187 G CA -0.435 44.670 45.100 0.008 0.000 0.847 187 G HN 0.610 nan 8.290 nan 0.000 0.598 188 K N -0.251 120.153 120.400 0.008 0.000 2.074 188 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 188 K C 2.236 178.839 176.600 0.005 0.000 1.048 188 K CA 2.283 58.581 56.287 0.017 0.000 0.926 188 K CB 0.013 32.518 32.500 0.008 0.000 0.713 188 K HN 0.652 nan 8.250 nan 0.000 0.444 189 D N 0.656 121.046 120.400 -0.017 0.000 2.117 189 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 189 D C 1.723 178.018 176.300 -0.008 0.000 0.987 189 D CA 1.265 55.242 54.000 -0.039 0.000 0.829 189 D CB -0.468 40.309 40.800 -0.038 0.000 0.961 189 D HN 0.135 nan 8.370 nan 0.000 0.460 190 Q N 0.745 120.557 119.800 0.021 0.000 2.050 190 Q HA -0.025 4.314 4.340 -0.000 0.000 0.202 190 Q C 2.491 178.557 176.000 0.111 0.000 0.980 190 Q CA 1.622 57.457 55.803 0.054 0.000 0.840 190 Q CB -0.714 28.048 28.738 0.040 0.000 0.898 190 Q HN 0.476 nan 8.270 nan 0.000 0.424 191 A N 1.511 124.393 122.820 0.103 0.000 1.883 191 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 191 A C 2.405 180.150 177.584 0.269 0.000 1.186 191 A CA 2.266 54.407 52.037 0.174 0.000 0.624 191 A CB -0.850 18.228 19.000 0.129 0.000 0.822 191 A HN 0.388 nan 8.150 nan 0.000 0.444 192 A N 0.111 123.016 122.820 0.141 0.000 1.883 192 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 192 A C 1.938 179.548 177.584 0.043 0.000 1.186 192 A CA 1.959 54.003 52.037 0.011 0.000 0.624 192 A CB -0.743 18.017 19.000 -0.399 0.000 0.822 192 A HN 0.541 nan 8.150 nan 0.000 0.444 193 N N -1.327 117.399 118.700 0.042 0.000 2.094 193 N HA -0.217 4.522 4.740 -0.000 0.000 0.191 193 N C 1.380 176.977 175.510 0.145 0.000 1.023 193 N CA 1.678 54.766 53.050 0.063 0.000 0.857 193 N CB -0.589 37.933 38.487 0.058 0.000 1.013 193 N HN 0.800 nan 8.380 nan 0.000 0.426 194 W N 1.542 122.883 121.300 0.069 0.000 2.379 194 W HA 0.076 4.736 4.660 -0.000 0.000 0.307 194 W C 2.041 178.645 176.519 0.141 0.000 1.200 194 W CA 0.835 58.230 57.345 0.084 0.000 1.297 194 W CB -0.391 29.118 29.460 0.081 0.000 1.140 194 W HN -0.058 nan 8.180 nan 0.000 0.507 195 I N 0.516 121.358 120.570 0.453 0.000 2.127 195 I HA -0.381 3.788 4.170 -0.000 0.000 0.241 195 I C 2.315 178.654 176.117 0.371 0.000 1.075 195 I CA 1.884 63.466 61.300 0.470 0.000 1.334 195 I CB -0.735 37.708 38.000 0.738 0.000 1.040 195 I HN -0.017 nan 8.210 nan 0.000 0.405 196 I N 0.749 121.528 120.570 0.348 0.000 2.163 196 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 196 I C 2.777 178.948 176.117 0.089 0.000 1.085 196 I CA 1.506 62.967 61.300 0.269 0.000 1.347 196 I CB -0.537 37.549 38.000 0.143 0.000 1.044 196 I HN 0.203 nan 8.210 nan 0.000 0.408 197 A N 0.200 122.981 122.820 -0.065 0.000 1.933 197 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 197 A C 2.382 179.779 177.584 -0.311 0.000 1.175 197 A CA 2.385 54.317 52.037 -0.175 0.000 0.628 197 A CB -1.029 17.841 19.000 -0.217 0.000 0.814 197 A HN 0.409 nan 8.150 nan 0.000 0.444 198 T N -1.295 112.938 114.554 -0.535 0.000 2.737 198 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 198 T C 1.728 176.086 174.700 -0.570 0.000 1.038 198 T CA 1.677 63.292 62.100 -0.809 0.000 1.144 198 T CB -0.476 67.520 68.868 -1.452 0.000 0.866 198 T HN 0.520 nan 8.240 nan 0.000 0.434 199 Y N 1.580 121.730 120.300 -0.250 0.000 2.207 199 Y HA -0.174 4.375 4.550 -0.000 0.000 0.287 199 Y C 2.813 178.670 175.900 -0.072 0.000 1.156 199 Y CA 1.321 59.396 58.100 -0.042 0.000 1.182 199 Y CB -0.375 38.162 38.460 0.128 0.000 0.979 199 Y HN 0.276 nan 8.280 nan 0.000 0.521 200 Q N 0.496 120.328 119.800 0.054 0.000 2.046 200 Q HA -0.273 4.067 4.340 -0.000 0.000 0.200 200 Q C 2.261 178.233 176.000 -0.047 0.000 0.975 200 Q CA 1.813 57.622 55.803 0.011 0.000 0.836 200 Q CB -0.103 28.630 28.738 -0.009 0.000 0.896 200 Q HN 0.721 nan 8.270 nan 0.000 0.428 201 Q N -0.090 119.635 119.800 -0.124 0.000 2.084 201 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 201 Q C 2.006 177.928 176.000 -0.129 0.000 0.978 201 Q CA 1.601 57.321 55.803 -0.139 0.000 0.844 201 Q CB -0.419 28.199 28.738 -0.199 0.000 0.898 201 Q HN 0.407 nan 8.270 nan 0.000 0.426 202 L N 1.464 122.583 121.223 -0.172 0.000 2.056 202 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 202 L C 2.807 179.667 176.870 -0.017 0.000 1.078 202 L CA 1.489 56.252 54.840 -0.129 0.000 0.749 202 L CB -0.517 41.423 42.059 -0.199 0.000 0.901 202 L HN 0.468 nan 8.230 nan 0.000 0.433 203 S N -1.016 114.701 115.700 0.029 0.000 2.446 203 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 203 S C 1.690 176.315 174.600 0.042 0.000 1.016 203 S CA 0.548 58.789 58.200 0.068 0.000 0.943 203 S CB 0.309 63.572 63.200 0.104 0.000 0.786 203 S HN 0.523 nan 8.310 nan 0.000 0.508 204 G N 0.943 109.753 108.800 0.017 0.000 2.176 204 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 204 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 204 G C -0.145 174.764 174.900 0.015 0.000 0.979 204 G CA 0.358 45.464 45.100 0.009 0.000 0.641 204 G HN 0.653 nan 8.290 nan 0.000 0.530 205 K N -0.229 120.187 120.400 0.026 0.000 2.371 205 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 205 K C 0.125 176.744 176.600 0.030 0.000 0.934 205 K CA -1.042 55.262 56.287 0.027 0.000 0.798 205 K CB 2.044 34.564 32.500 0.034 0.000 1.204 205 K HN 0.165 nan 8.250 nan 0.000 0.427 206 R N 2.990 123.504 120.500 0.023 0.000 2.458 206 R HA 0.080 4.420 4.340 -0.000 0.000 0.303 206 R C -2.281 174.039 176.300 0.034 0.000 1.013 206 R CA -1.117 54.997 56.100 0.023 0.000 1.026 206 R CB 0.115 30.423 30.300 0.014 0.000 0.948 206 R HN 0.281 nan 8.270 nan 0.000 0.417 207 P HA 0.053 nan 4.420 nan 0.000 0.269 207 P C -1.018 176.310 177.300 0.047 0.000 1.209 207 P CA 0.053 63.179 63.100 0.044 0.000 0.776 207 P CB 0.917 32.657 31.700 0.067 0.000 0.876 208 T N 1.513 116.100 114.554 0.055 0.000 2.794 208 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 208 T C -0.087 174.684 174.700 0.118 0.000 0.987 208 T CA -0.500 61.655 62.100 0.092 0.000 0.993 208 T CB 0.546 69.492 68.868 0.131 0.000 0.939 208 T HN 0.454 nan 8.240 nan 0.000 0.449 209 T N 0.932 115.567 114.554 0.134 0.000 2.887 209 T HA 0.758 5.107 4.350 -0.000 0.000 0.288 209 T C -0.976 173.853 174.700 0.214 0.000 1.021 209 T CA -0.985 61.229 62.100 0.189 0.000 1.000 209 T CB 1.523 70.498 68.868 0.178 0.000 1.034 209 T HN 0.372 nan 8.240 nan 0.000 0.467 210 L N 1.925 123.294 121.223 0.244 0.000 2.409 210 L HA 0.832 5.172 4.340 -0.000 0.000 0.272 210 L C -0.146 176.853 176.870 0.215 0.000 0.980 210 L CA -0.171 54.799 54.840 0.216 0.000 0.826 210 L CB 1.682 43.837 42.059 0.161 0.000 1.268 210 L HN 1.085 nan 8.230 nan 0.000 0.407 211 G N 5.436 114.331 108.800 0.159 0.000 2.415 211 G HA2 0.646 4.606 3.960 -0.000 0.000 0.327 211 G HA3 0.646 4.606 3.960 -0.000 0.000 0.327 211 G C -1.510 173.447 174.900 0.095 0.000 1.182 211 G CA -0.593 44.592 45.100 0.141 0.000 0.924 211 G HN 0.597 nan 8.290 nan 0.000 0.470 212 L N 2.209 123.483 121.223 0.085 0.000 2.343 212 L HA 0.692 5.031 4.340 -0.000 0.000 0.278 212 L C 0.584 177.476 176.870 0.038 0.000 0.996 212 L CA -0.732 54.137 54.840 0.048 0.000 0.831 212 L CB 1.942 44.020 42.059 0.032 0.000 1.232 212 L HN 0.662 nan 8.230 nan 0.000 0.413 213 G N 0.628 109.441 108.800 0.022 0.000 2.600 213 G HA2 0.554 4.514 3.960 -0.000 0.000 0.303 213 G HA3 0.554 4.514 3.960 -0.000 0.000 0.303 213 G C -0.731 174.169 174.900 0.000 0.000 1.253 213 G CA -0.349 44.757 45.100 0.011 0.000 0.974 213 G HN 0.677 nan 8.290 nan 0.000 0.483 214 D N -1.477 118.919 120.400 -0.007 0.000 2.571 214 D HA 0.435 5.075 4.640 -0.000 0.000 0.239 214 D C 0.607 176.896 176.300 -0.018 0.000 1.267 214 D CA -0.020 53.973 54.000 -0.012 0.000 0.823 214 D CB 0.732 41.524 40.800 -0.013 0.000 1.056 214 D HN 0.803 nan 8.370 nan 0.000 0.494 215 G N 0.423 109.211 108.800 -0.020 0.000 2.559 215 G HA2 0.417 4.376 3.960 -0.000 0.000 0.291 215 G HA3 0.417 4.376 3.960 -0.000 0.000 0.291 215 G C -2.482 172.402 174.900 -0.027 0.000 1.424 215 G CA -1.059 44.025 45.100 -0.027 0.000 0.786 215 G HN -0.220 nan 8.290 nan 0.000 0.485 216 P HA -0.038 nan 4.420 nan 0.000 0.223 216 P C 0.922 178.201 177.300 -0.035 0.000 1.151 216 P CA 0.910 63.993 63.100 -0.029 0.000 0.787 216 P CB 0.065 31.747 31.700 -0.029 0.000 0.788 217 N N -0.702 117.971 118.700 -0.045 0.000 2.461 217 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 217 N C 0.866 176.350 175.510 -0.044 0.000 1.134 217 N CA 0.381 53.400 53.050 -0.052 0.000 0.878 217 N CB -1.028 37.413 38.487 -0.077 0.000 0.972 217 N HN 0.031 nan 8.380 nan 0.000 0.456 218 D N 0.430 120.810 120.400 -0.033 0.000 2.349 218 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 218 D C 1.558 177.845 176.300 -0.022 0.000 1.029 218 D CA 0.166 54.152 54.000 -0.023 0.000 0.879 218 D CB 0.157 40.949 40.800 -0.013 0.000 0.906 218 D HN 0.379 nan 8.370 nan 0.000 0.528 219 A N 1.953 124.757 122.820 -0.026 0.000 1.892 219 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 219 A C -0.203 177.364 177.584 -0.029 0.000 1.188 219 A CA 1.316 53.339 52.037 -0.025 0.000 0.631 219 A CB -1.426 17.559 19.000 -0.024 0.000 0.822 219 A HN 0.191 nan 8.150 nan 0.000 0.447 220 P HA -0.167 nan 4.420 nan 0.000 0.213 220 P C 1.768 179.041 177.300 -0.043 0.000 1.170 220 P CA 1.130 64.211 63.100 -0.032 0.000 0.902 220 P CB -0.168 31.516 31.700 -0.027 0.000 0.789 221 L N -0.749 120.449 121.223 -0.042 0.000 2.021 221 L HA -0.193 4.146 4.340 -0.000 0.000 0.215 221 L C 2.167 178.991 176.870 -0.077 0.000 1.074 221 L CA 1.949 56.752 54.840 -0.062 0.000 0.760 221 L CB -1.382 40.661 42.059 -0.027 0.000 0.889 221 L HN -0.099 nan 8.230 nan 0.000 0.433 222 L N -0.992 120.205 121.223 -0.044 0.000 2.291 222 L HA -0.090 4.249 4.340 -0.000 0.000 0.214 222 L C 2.503 179.344 176.870 -0.049 0.000 1.120 222 L CA 0.529 55.349 54.840 -0.034 0.000 0.799 222 L CB -0.734 41.318 42.059 -0.011 0.000 0.925 222 L HN 0.323 nan 8.230 nan 0.000 0.446 223 E N 0.364 120.533 120.200 -0.052 0.000 2.110 223 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 223 E C 2.179 178.736 176.600 -0.073 0.000 0.988 223 E CA 1.614 57.982 56.400 -0.054 0.000 0.804 223 E CB -0.132 29.541 29.700 -0.045 0.000 0.745 223 E HN 0.496 nan 8.360 nan 0.000 0.458 224 V N -1.583 118.275 119.914 -0.094 0.000 3.461 224 V HA 0.056 4.176 4.120 -0.000 0.000 0.267 224 V C 1.024 177.036 176.094 -0.136 0.000 1.186 224 V CA 0.080 62.312 62.300 -0.113 0.000 1.154 224 V CB -0.321 31.429 31.823 -0.122 0.000 0.802 224 V HN -0.050 nan 8.190 nan 0.000 0.474 225 M N 1.325 120.849 119.600 -0.127 0.000 2.242 225 M HA 0.295 4.775 4.480 -0.000 0.000 0.344 225 M C 0.976 177.191 176.300 -0.143 0.000 1.140 225 M CA 0.004 55.237 55.300 -0.111 0.000 1.160 225 M CB 0.755 33.326 32.600 -0.048 0.000 1.491 225 M HN 0.191 nan 8.290 nan 0.000 0.459 226 D N 1.582 121.868 120.400 -0.190 0.000 2.097 226 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 226 D C -0.295 175.578 176.300 -0.712 0.000 0.989 226 D CA 1.858 55.585 54.000 -0.454 0.000 0.827 226 D CB 0.029 40.532 40.800 -0.495 0.000 0.966 226 D HN 0.491 nan 8.370 nan 0.000 0.456 227 Y N -0.888 119.417 120.300 0.009 0.000 2.391 227 Y HA 0.608 5.157 4.550 -0.001 0.000 0.341 227 Y C -0.207 175.700 175.900 0.012 0.000 0.965 227 Y CA -1.358 56.748 58.100 0.009 0.000 1.067 227 Y CB 2.191 40.659 38.460 0.012 0.000 1.199 227 Y HN -0.174 nan 8.280 nan 0.000 0.450 228 A N 2.406 125.311 122.820 0.140 0.000 2.398 228 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 228 A C -1.336 176.289 177.584 0.069 0.000 1.041 228 A CA -0.741 51.345 52.037 0.082 0.000 0.711 228 A CB 1.007 20.027 19.000 0.033 0.000 1.240 228 A HN 0.895 nan 8.150 nan 0.000 0.420 229 V N 0.321 120.267 119.914 0.053 0.000 2.823 229 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 229 V C -0.756 175.350 176.094 0.020 0.000 1.072 229 V CA -1.001 61.318 62.300 0.033 0.000 0.937 229 V CB 1.715 33.553 31.823 0.025 0.000 1.013 229 V HN 0.645 nan 8.190 nan 0.000 0.430 230 I N 4.756 125.332 120.570 0.010 0.000 2.331 230 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 230 I C 0.243 176.358 176.117 -0.004 0.000 0.998 230 I CA -0.300 61.001 61.300 0.001 0.000 1.267 230 I CB 1.407 39.405 38.000 -0.003 0.000 1.386 230 I HN 0.813 nan 8.210 nan 0.000 0.476 231 V N 5.096 125.005 119.914 -0.008 0.000 2.581 231 V HA 0.707 4.827 4.120 -0.000 0.000 0.303 231 V C -0.633 175.450 176.094 -0.018 0.000 1.041 231 V CA -0.720 61.571 62.300 -0.016 0.000 0.907 231 V CB 2.080 33.889 31.823 -0.023 0.000 0.994 231 V HN 0.804 nan 8.190 nan 0.000 0.442 232 K N 4.013 124.400 120.400 -0.021 0.000 2.545 232 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 232 K C 0.173 176.759 176.600 -0.023 0.000 0.948 232 K CA 0.231 56.506 56.287 -0.019 0.000 0.827 232 K CB 1.435 33.926 32.500 -0.016 0.000 1.128 232 K HN 1.225 nan 8.250 nan 0.000 0.429 233 G N 2.963 111.749 108.800 -0.024 0.000 2.614 233 G HA2 0.255 4.215 3.960 -0.000 0.000 0.239 233 G HA3 0.255 4.215 3.960 -0.000 0.000 0.239 233 G C -0.829 174.059 174.900 -0.020 0.000 1.240 233 G CA -0.276 44.808 45.100 -0.026 0.000 0.842 233 G HN 0.427 nan 8.290 nan 0.000 0.584 234 L N 0.000 121.211 121.223 -0.020 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502