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 1w88_1_G DATA FIRST_RESID 5 DATA SEQUENCE FQFPFAEQLE KVAEQFPTFQ ILNEEGEVVN EEAMPELSDE QLKELMRRMV DATA SEQUENCE YTRILDQRSI SLNRQGRLGF YAPTAGQEAS QIASHFALEK EDFILPGYRD DATA SEQUENCE VPQIIWHGLP LYQAFLFSRG HFHGNQIPEG VNVLPPQIII GAQYIQAAGV DATA SEQUENCE ALGLKMRGKK AVAITYTGDG GTSQGNFYQG INFAGAFKAP AIFVVQNNRF DATA SEQUENCE AXXXXXXXQT VAKTLAQKAV AAGIPGIQVD GMDPLAVYAA VKAARERAIN DATA SEQUENCE GEGPTLIETL CXXXXXXXXX XXXXXXXXXX XXXXXXXKKD PLVRFRKFLE DATA SEQUENCE AKGLWSEEEE NNVIEQAKEE IKEAIKKADE TPKQKVTDLI SIMFEELPFN DATA SEQUENCE LKEQYEIYKE KESK 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.719 175.800 -0.135 0.000 0.967 5 F CA 0.000 57.924 58.000 -0.126 0.000 1.383 5 F CB 0.000 38.897 39.000 -0.172 0.000 1.145 6 Q N 5.563 124.775 119.800 -0.980 0.000 2.331 6 Q HA 0.375 4.715 4.340 0.001 0.000 0.267 6 Q C -1.143 174.095 176.000 -1.271 0.000 1.006 6 Q CA -0.683 54.632 55.803 -0.813 0.000 0.818 6 Q CB 2.264 30.753 28.738 -0.414 0.000 1.276 6 Q HN 0.641 nan 8.270 nan 0.000 0.450 7 F N 4.476 123.824 119.950 -1.003 0.000 2.543 7 F HA 0.061 4.588 4.527 0.001 0.000 0.375 7 F C -1.077 174.186 175.800 -0.895 0.000 1.075 7 F CA -1.001 56.378 58.000 -1.034 0.000 1.225 7 F CB 0.595 38.716 39.000 -1.465 0.000 1.099 7 F HN 0.276 nan 8.300 nan 0.000 0.561 8 P HA -0.026 nan 4.420 nan 0.000 0.238 8 P C 0.649 177.929 177.300 -0.034 0.000 1.714 8 P CA 0.323 63.310 63.100 -0.189 0.000 0.908 8 P CB -0.500 31.137 31.700 -0.104 0.000 1.893 9 F N 1.145 121.128 119.950 0.055 0.000 2.171 9 F HA -0.104 4.424 4.527 0.001 0.000 0.300 9 F C 2.578 178.391 175.800 0.022 0.000 1.090 9 F CA 0.948 58.971 58.000 0.038 0.000 1.293 9 F CB -1.665 37.349 39.000 0.024 0.000 1.013 9 F HN 0.150 nan 8.300 nan 0.000 0.486 10 A N 0.676 123.611 122.820 0.192 0.000 1.883 10 A HA -0.245 4.075 4.320 0.001 0.000 0.217 10 A C 2.139 179.773 177.584 0.084 0.000 1.186 10 A CA 2.054 54.157 52.037 0.110 0.000 0.624 10 A CB -0.932 18.107 19.000 0.066 0.000 0.822 10 A HN 0.559 nan 8.150 nan 0.000 0.444 11 E N -0.719 119.523 120.200 0.069 0.000 2.299 11 E HA -0.148 4.202 4.350 0.001 0.000 0.193 11 E C 2.044 178.687 176.600 0.072 0.000 0.998 11 E CA 0.718 57.151 56.400 0.055 0.000 0.851 11 E CB -0.406 29.313 29.700 0.032 0.000 0.795 11 E HN 0.775 nan 8.360 nan 0.000 0.492 12 Q N 0.792 120.653 119.800 0.101 0.000 2.030 12 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 12 Q C 2.056 178.115 176.000 0.098 0.000 0.986 12 Q CA 1.317 57.187 55.803 0.113 0.000 0.843 12 Q CB -0.003 28.835 28.738 0.168 0.000 0.904 12 Q HN 0.289 nan 8.270 nan 0.000 0.420 13 L N 1.224 122.505 121.223 0.096 0.000 2.042 13 L HA -0.211 4.130 4.340 0.001 0.000 0.210 13 L C 2.788 179.699 176.870 0.068 0.000 1.076 13 L CA 2.556 57.439 54.840 0.071 0.000 0.749 13 L CB -1.482 40.611 42.059 0.056 0.000 0.893 13 L HN 0.449 nan 8.230 nan 0.000 0.432 14 E N -0.407 119.831 120.200 0.064 0.000 2.038 14 E HA -0.244 4.106 4.350 0.001 0.000 0.195 14 E C 2.200 178.837 176.600 0.061 0.000 1.000 14 E CA 1.681 58.115 56.400 0.056 0.000 0.803 14 E CB -0.616 29.112 29.700 0.046 0.000 0.750 14 E HN 0.351 nan 8.360 nan 0.000 0.448 15 K N -0.070 120.367 120.400 0.062 0.000 2.148 15 K HA 0.018 4.338 4.320 0.001 0.000 0.204 15 K C 2.275 178.917 176.600 0.070 0.000 1.050 15 K CA 1.069 57.390 56.287 0.055 0.000 0.942 15 K CB -0.283 32.246 32.500 0.049 0.000 0.724 15 K HN 0.348 nan 8.250 nan 0.000 0.446 16 V N 1.336 121.312 119.914 0.103 0.000 2.453 16 V HA -0.174 3.946 4.120 0.001 0.000 0.247 16 V C 2.391 178.637 176.094 0.254 0.000 1.048 16 V CA 1.739 64.140 62.300 0.169 0.000 1.049 16 V CB -0.595 31.329 31.823 0.169 0.000 0.672 16 V HN 0.241 nan 8.190 nan 0.000 0.457 17 A N -0.342 122.589 122.820 0.185 0.000 1.972 17 A HA -0.230 4.090 4.320 0.001 0.000 0.219 17 A C 2.099 179.781 177.584 0.163 0.000 1.169 17 A CA 1.673 53.827 52.037 0.195 0.000 0.635 17 A CB -0.436 18.625 19.000 0.103 0.000 0.810 17 A HN 0.628 nan 8.150 nan 0.000 0.446 18 E N -0.502 119.750 120.200 0.086 0.000 2.338 18 E HA -0.146 4.204 4.350 0.001 0.000 0.197 18 E C 1.476 178.053 176.600 -0.039 0.000 1.007 18 E CA 0.676 57.094 56.400 0.030 0.000 0.849 18 E CB -0.014 29.695 29.700 0.016 0.000 0.774 18 E HN 0.521 nan 8.360 nan 0.000 0.506 19 Q N -0.771 118.957 119.800 -0.119 0.000 2.425 19 Q HA 0.048 4.389 4.340 0.001 0.000 0.204 19 Q C -0.088 175.456 176.000 -0.759 0.000 0.933 19 Q CA 0.537 56.073 55.803 -0.444 0.000 0.939 19 Q CB 0.362 28.739 28.738 -0.601 0.000 1.044 19 Q HN 0.238 nan 8.270 nan 0.000 0.513 20 F N 1.673 121.636 119.950 0.022 0.000 2.542 20 F HA 0.328 4.855 4.527 0.001 0.000 0.323 20 F C -2.033 173.786 175.800 0.032 0.000 1.411 20 F CA -2.124 55.891 58.000 0.025 0.000 1.124 20 F CB 1.058 40.069 39.000 0.019 0.000 1.331 20 F HN -0.143 nan 8.300 nan 0.000 0.560 21 P HA 0.211 nan 4.420 nan 0.000 0.286 21 P C -0.229 177.155 177.300 0.139 0.000 1.261 21 P CA -0.371 62.795 63.100 0.110 0.000 0.821 21 P CB 1.168 32.912 31.700 0.073 0.000 1.013 22 T N 2.873 117.500 114.554 0.121 0.000 2.761 22 T HA 0.084 4.434 4.350 0.001 0.000 0.287 22 T C 0.096 174.891 174.700 0.159 0.000 0.931 22 T CA 0.231 62.410 62.100 0.130 0.000 1.164 22 T CB -0.794 68.124 68.868 0.083 0.000 0.876 22 T HN 0.216 nan 8.240 nan 0.000 0.534 23 F N 4.035 124.008 119.950 0.039 0.000 2.495 23 F HA 0.342 4.870 4.527 0.001 0.000 0.365 23 F C 0.358 176.174 175.800 0.026 0.000 1.090 23 F CA -0.358 57.660 58.000 0.029 0.000 1.235 23 F CB 0.406 39.424 39.000 0.030 0.000 1.119 23 F HN 0.481 nan 8.300 nan 0.000 0.562 24 Q N 5.731 125.178 119.800 -0.588 0.000 2.377 24 Q HA 0.437 4.778 4.340 0.001 0.000 0.279 24 Q C -0.672 174.979 176.000 -0.581 0.000 1.049 24 Q CA -0.545 54.962 55.803 -0.493 0.000 0.825 24 Q CB 2.159 30.777 28.738 -0.198 0.000 1.401 24 Q HN 0.885 nan 8.270 nan 0.000 0.404 25 I N 1.223 121.538 120.570 -0.424 0.000 4.033 25 I HA 0.195 4.366 4.170 0.001 0.000 0.296 25 I C -0.103 175.914 176.117 -0.168 0.000 1.210 25 I CA 0.124 61.251 61.300 -0.287 0.000 1.341 25 I CB 0.908 38.753 38.000 -0.260 0.000 1.369 25 I HN 0.337 nan 8.210 nan 0.000 0.453 26 L N 2.935 124.067 121.223 -0.153 0.000 2.316 26 L HA 0.313 4.653 4.340 0.001 0.000 0.280 26 L C -0.725 176.111 176.870 -0.057 0.000 1.006 26 L CA -0.764 54.018 54.840 -0.097 0.000 0.836 26 L CB 1.225 43.214 42.059 -0.117 0.000 1.221 26 L HN 0.277 nan 8.230 nan 0.000 0.418 27 N N 1.552 120.234 118.700 -0.031 0.000 2.326 27 N HA -0.022 4.718 4.740 0.001 0.000 0.239 27 N C 0.626 176.138 175.510 0.002 0.000 1.301 27 N CA -0.347 52.695 53.050 -0.014 0.000 0.909 27 N CB 0.414 38.898 38.487 -0.005 0.000 1.156 27 N HN 0.501 nan 8.380 nan 0.000 0.462 28 E N -0.886 119.318 120.200 0.007 0.000 2.233 28 E HA -0.212 4.138 4.350 0.001 0.000 0.199 28 E C 0.268 176.882 176.600 0.023 0.000 1.004 28 E CA 1.127 57.536 56.400 0.015 0.000 0.819 28 E CB -0.130 29.578 29.700 0.014 0.000 0.738 28 E HN 0.588 nan 8.360 nan 0.000 0.478 29 E N -0.374 119.840 120.200 0.023 0.000 2.444 29 E HA 0.071 4.422 4.350 0.001 0.000 0.191 29 E C 0.885 177.511 176.600 0.042 0.000 1.041 29 E CA 0.373 56.790 56.400 0.029 0.000 0.883 29 E CB 0.718 30.432 29.700 0.022 0.000 1.024 29 E HN 0.370 nan 8.360 nan 0.000 0.470 30 G N 2.098 110.931 108.800 0.054 0.000 2.179 30 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 30 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 30 G C -0.118 174.865 174.900 0.138 0.000 1.010 30 G CA 0.409 45.568 45.100 0.099 0.000 0.736 30 G HN 0.315 nan 8.290 nan 0.000 0.513 31 E N -0.608 119.641 120.200 0.082 0.000 2.191 31 E HA 0.490 4.840 4.350 0.001 0.000 0.278 31 E C 0.214 176.851 176.600 0.062 0.000 0.972 31 E CA -1.022 55.426 56.400 0.081 0.000 0.804 31 E CB 2.305 32.030 29.700 0.042 0.000 1.110 31 E HN 0.061 nan 8.360 nan 0.000 0.394 32 V N 3.912 123.878 119.914 0.086 0.000 2.421 32 V HA -0.047 4.074 4.120 0.001 0.000 0.271 32 V C 1.097 177.200 176.094 0.016 0.000 1.031 32 V CA 0.184 62.512 62.300 0.047 0.000 1.032 32 V CB 0.371 32.248 31.823 0.090 0.000 1.009 32 V HN 0.654 nan 8.190 nan 0.000 0.477 33 V N 1.302 121.207 119.914 -0.016 0.000 3.650 33 V HA 0.356 4.477 4.120 0.001 0.000 0.271 33 V C 0.817 176.897 176.094 -0.023 0.000 1.281 33 V CA 0.406 62.695 62.300 -0.019 0.000 1.120 33 V CB -0.223 31.582 31.823 -0.030 0.000 0.856 33 V HN 0.766 nan 8.190 nan 0.000 0.443 34 N N 0.875 119.556 118.700 -0.031 0.000 2.716 34 N HA 0.169 4.910 4.740 0.001 0.000 0.245 34 N C 0.498 176.016 175.510 0.013 0.000 1.495 34 N CA -0.073 52.968 53.050 -0.014 0.000 0.759 34 N CB 1.343 39.799 38.487 -0.052 0.000 1.261 34 N HN 0.431 nan 8.380 nan 0.000 0.515 35 E N 0.426 120.644 120.200 0.029 0.000 2.338 35 E HA -0.108 4.242 4.350 0.001 0.000 0.197 35 E C 1.141 177.775 176.600 0.057 0.000 1.007 35 E CA 0.683 57.110 56.400 0.045 0.000 0.849 35 E CB 0.391 30.118 29.700 0.045 0.000 0.774 35 E HN 0.593 nan 8.360 nan 0.000 0.506 36 E N -0.209 120.026 120.200 0.058 0.000 2.077 36 E HA -0.168 4.182 4.350 0.001 0.000 0.193 36 E C 1.385 178.040 176.600 0.092 0.000 0.989 36 E CA 1.117 57.558 56.400 0.067 0.000 0.800 36 E CB -0.017 29.721 29.700 0.062 0.000 0.746 36 E HN 0.250 nan 8.360 nan 0.000 0.452 37 A N 0.555 123.451 122.820 0.127 0.000 2.345 37 A HA 0.161 4.481 4.320 0.001 0.000 0.225 37 A C 0.855 178.557 177.584 0.197 0.000 1.243 37 A CA -0.323 51.834 52.037 0.200 0.000 0.875 37 A CB -0.292 18.936 19.000 0.381 0.000 0.929 37 A HN 0.321 nan 8.150 nan 0.000 0.502 38 M N 2.430 122.104 119.600 0.125 0.000 2.261 38 M HA 0.164 4.645 4.480 0.001 0.000 0.350 38 M C -2.187 174.194 176.300 0.135 0.000 1.343 38 M CA -1.442 53.921 55.300 0.106 0.000 1.003 38 M CB -0.024 32.624 32.600 0.081 0.000 1.848 38 M HN 0.086 nan 8.290 nan 0.000 0.456 39 P HA 0.110 nan 4.420 nan 0.000 0.278 39 P C -1.381 176.002 177.300 0.139 0.000 1.238 39 P CA -0.239 62.982 63.100 0.202 0.000 0.794 39 P CB 0.559 32.458 31.700 0.333 0.000 0.955 40 E N 2.640 122.927 120.200 0.145 0.000 1.941 40 E HA 0.277 4.627 4.350 0.001 0.000 0.275 40 E C -0.962 175.693 176.600 0.091 0.000 1.113 40 E CA -0.315 56.148 56.400 0.105 0.000 0.878 40 E CB -0.179 29.576 29.700 0.093 0.000 1.070 40 E HN 0.393 nan 8.360 nan 0.000 0.399 41 L N 2.846 124.104 121.223 0.059 0.000 2.354 41 L HA 0.335 4.676 4.340 0.001 0.000 0.269 41 L C 0.465 177.374 176.870 0.064 0.000 1.005 41 L CA -0.835 54.030 54.840 0.041 0.000 0.819 41 L CB 1.992 44.033 42.059 -0.030 0.000 1.311 41 L HN 0.478 nan 8.230 nan 0.000 0.423 42 S N -0.422 115.321 115.700 0.071 0.000 2.617 42 S HA 0.103 4.574 4.470 0.001 0.000 0.259 42 S C 0.474 175.118 174.600 0.072 0.000 1.301 42 S CA -0.357 57.883 58.200 0.066 0.000 0.984 42 S CB 0.828 64.067 63.200 0.064 0.000 0.954 42 S HN 0.636 nan 8.310 nan 0.000 0.572 43 D N 0.362 120.798 120.400 0.060 0.000 2.183 43 D HA -0.013 4.628 4.640 0.001 0.000 0.203 43 D C 1.785 178.131 176.300 0.077 0.000 0.969 43 D CA 1.214 55.248 54.000 0.056 0.000 0.842 43 D CB -0.354 40.468 40.800 0.036 0.000 0.957 43 D HN 0.738 nan 8.370 nan 0.000 0.484 44 E N 0.865 121.114 120.200 0.081 0.000 2.106 44 E HA -0.132 4.218 4.350 0.001 0.000 0.192 44 E C 1.904 178.579 176.600 0.124 0.000 0.984 44 E CA 1.146 57.605 56.400 0.097 0.000 0.806 44 E CB -0.018 29.733 29.700 0.085 0.000 0.750 44 E HN 0.306 nan 8.360 nan 0.000 0.458 45 Q N -0.261 119.625 119.800 0.143 0.000 2.083 45 Q HA -0.040 4.300 4.340 0.001 0.000 0.198 45 Q C 2.390 178.422 176.000 0.054 0.000 0.969 45 Q CA 1.244 57.183 55.803 0.228 0.000 0.838 45 Q CB -0.143 28.771 28.738 0.294 0.000 0.900 45 Q HN 0.293 nan 8.270 nan 0.000 0.436 46 L N 0.817 122.080 121.223 0.067 0.000 2.081 46 L HA -0.290 4.051 4.340 0.001 0.000 0.212 46 L C 2.867 179.800 176.870 0.106 0.000 1.080 46 L CA 1.880 56.786 54.840 0.109 0.000 0.754 46 L CB -0.758 41.388 42.059 0.146 0.000 0.893 46 L HN 0.273 nan 8.230 nan 0.000 0.433 47 K N 0.086 120.543 120.400 0.096 0.000 2.062 47 K HA -0.182 4.138 4.320 0.001 0.000 0.205 47 K C 1.913 178.565 176.600 0.087 0.000 1.051 47 K CA 1.462 57.839 56.287 0.150 0.000 0.941 47 K CB -0.740 31.899 32.500 0.231 0.000 0.719 47 K HN 0.303 nan 8.250 nan 0.000 0.440 48 E N 0.377 120.606 120.200 0.050 0.000 2.085 48 E HA -0.160 4.191 4.350 0.001 0.000 0.194 48 E C 1.895 178.364 176.600 -0.219 0.000 0.994 48 E CA 1.347 57.751 56.400 0.007 0.000 0.801 48 E CB -0.341 29.443 29.700 0.139 0.000 0.743 48 E HN 0.334 nan 8.360 nan 0.000 0.453 49 L N -0.046 120.877 121.223 -0.501 0.000 2.042 49 L HA -0.126 4.214 4.340 0.001 0.000 0.210 49 L C 2.360 178.929 176.870 -0.501 0.000 1.076 49 L CA 2.300 56.666 54.840 -0.790 0.000 0.749 49 L CB -0.810 40.605 42.059 -1.074 0.000 0.893 49 L HN 0.365 nan 8.230 nan 0.000 0.432 50 M N -0.781 118.623 119.600 -0.327 0.000 2.099 50 M HA -0.156 4.325 4.480 0.001 0.000 0.262 50 M C 2.336 178.453 176.300 -0.305 0.000 1.067 50 M CA 1.605 56.673 55.300 -0.387 0.000 1.124 50 M CB -0.370 31.826 32.600 -0.674 0.000 1.353 50 M HN 0.136 nan 8.290 nan 0.000 0.410 51 R N -0.454 119.978 120.500 -0.114 0.000 2.115 51 R HA -0.200 4.140 4.340 0.001 0.000 0.239 51 R C 2.356 178.687 176.300 0.052 0.000 1.133 51 R CA 2.277 58.459 56.100 0.137 0.000 0.935 51 R CB -0.630 29.794 30.300 0.205 0.000 0.853 51 R HN 0.449 nan 8.270 nan 0.000 0.433 52 R N 0.238 120.618 120.500 -0.201 0.000 2.083 52 R HA -0.124 4.216 4.340 0.001 0.000 0.237 52 R C 2.472 178.703 176.300 -0.115 0.000 1.137 52 R CA 1.935 57.775 56.100 -0.433 0.000 0.951 52 R CB -0.311 29.421 30.300 -0.946 0.000 0.851 52 R HN 0.261 nan 8.270 nan 0.000 0.434 53 M N -0.004 119.495 119.600 -0.169 0.000 2.080 53 M HA -0.172 4.308 4.480 0.001 0.000 0.260 53 M C 2.347 178.674 176.300 0.045 0.000 1.068 53 M CA 1.495 56.746 55.300 -0.082 0.000 1.109 53 M CB -0.320 32.162 32.600 -0.196 0.000 1.342 53 M HN 0.012 nan 8.290 nan 0.000 0.405 54 V N -0.621 119.328 119.914 0.060 0.000 2.343 54 V HA -0.287 3.834 4.120 0.001 0.000 0.247 54 V C 2.174 178.397 176.094 0.215 0.000 1.051 54 V CA 1.908 64.292 62.300 0.140 0.000 1.036 54 V CB -0.935 31.013 31.823 0.208 0.000 0.654 54 V HN 0.392 nan 8.190 nan 0.000 0.451 55 Y N 1.576 121.978 120.300 0.169 0.000 2.145 55 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 55 Y C 2.686 178.724 175.900 0.231 0.000 1.145 55 Y CA 2.241 60.485 58.100 0.239 0.000 1.148 55 Y CB -0.711 37.991 38.460 0.403 0.000 0.981 55 Y HN 0.244 nan 8.280 nan 0.000 0.507 56 T N 0.358 115.252 114.554 0.567 0.000 2.746 56 T HA -0.204 4.147 4.350 0.001 0.000 0.267 56 T C 1.862 176.697 174.700 0.224 0.000 1.039 56 T CA 1.614 63.964 62.100 0.418 0.000 1.142 56 T CB -0.324 68.766 68.868 0.372 0.000 0.866 56 T HN 0.143 nan 8.240 nan 0.000 0.444 57 R N 1.302 121.899 120.500 0.162 0.000 2.096 57 R HA -0.078 4.263 4.340 0.001 0.000 0.240 57 R C 2.135 178.482 176.300 0.078 0.000 1.139 57 R CA 1.507 57.669 56.100 0.103 0.000 0.952 57 R CB -0.930 29.418 30.300 0.080 0.000 0.854 57 R HN 0.294 nan 8.270 nan 0.000 0.436 58 I N 0.497 121.100 120.570 0.056 0.000 2.202 58 I HA -0.207 3.964 4.170 0.001 0.000 0.242 58 I C 2.212 178.316 176.117 -0.022 0.000 1.091 58 I CA 0.881 62.175 61.300 -0.010 0.000 1.368 58 I CB -1.263 36.691 38.000 -0.077 0.000 1.058 58 I HN 0.253 nan 8.210 nan 0.000 0.410 59 L N 1.487 122.711 121.223 0.002 0.000 2.021 59 L HA -0.289 4.051 4.340 0.001 0.000 0.215 59 L C 2.179 179.073 176.870 0.041 0.000 1.074 59 L CA 2.267 57.139 54.840 0.053 0.000 0.760 59 L CB -0.848 41.310 42.059 0.165 0.000 0.889 59 L HN 0.241 nan 8.230 nan 0.000 0.433 60 D N -1.385 119.068 120.400 0.089 0.000 2.097 60 D HA -0.219 4.421 4.640 0.001 0.000 0.195 60 D C 2.130 178.443 176.300 0.022 0.000 0.989 60 D CA 1.539 55.610 54.000 0.119 0.000 0.827 60 D CB -0.097 40.816 40.800 0.188 0.000 0.966 60 D HN 0.548 nan 8.370 nan 0.000 0.456 61 Q N -0.803 119.007 119.800 0.018 0.000 2.096 61 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 61 Q C 2.594 178.557 176.000 -0.061 0.000 0.982 61 Q CA 2.340 58.138 55.803 -0.009 0.000 0.850 61 Q CB -0.229 28.509 28.738 -0.000 0.000 0.901 61 Q HN 0.325 nan 8.270 nan 0.000 0.422 62 R N 0.386 120.836 120.500 -0.082 0.000 2.073 62 R HA -0.027 4.313 4.340 0.001 0.000 0.229 62 R C 2.162 178.331 176.300 -0.219 0.000 1.120 62 R CA 1.580 57.608 56.100 -0.121 0.000 0.967 62 R CB -1.237 29.008 30.300 -0.091 0.000 0.862 62 R HN 0.180 nan 8.270 nan 0.000 0.436 63 S N 0.841 116.353 115.700 -0.313 0.000 2.356 63 S HA -0.069 4.401 4.470 0.001 0.000 0.223 63 S C 2.115 176.377 174.600 -0.563 0.000 1.032 63 S CA 1.432 59.266 58.200 -0.610 0.000 1.005 63 S CB -0.337 62.188 63.200 -1.125 0.000 0.867 63 S HN 0.511 nan 8.310 nan 0.000 0.449 64 I N 1.500 121.856 120.570 -0.356 0.000 2.127 64 I HA -0.226 3.945 4.170 0.001 0.000 0.241 64 I C 2.763 178.821 176.117 -0.099 0.000 1.075 64 I CA 1.415 62.657 61.300 -0.097 0.000 1.334 64 I CB -0.631 37.386 38.000 0.029 0.000 1.040 64 I HN 0.343 nan 8.210 nan 0.000 0.405 65 S N 1.339 116.973 115.700 -0.109 0.000 2.365 65 S HA -0.217 4.254 4.470 0.001 0.000 0.225 65 S C 2.111 176.639 174.600 -0.120 0.000 1.039 65 S CA 1.622 59.765 58.200 -0.094 0.000 1.033 65 S CB -0.526 62.621 63.200 -0.088 0.000 0.887 65 S HN 0.364 nan 8.310 nan 0.000 0.447 66 L N 1.804 122.917 121.223 -0.183 0.000 2.056 66 L HA -0.098 4.243 4.340 0.001 0.000 0.207 66 L C 2.896 179.665 176.870 -0.167 0.000 1.078 66 L CA 1.537 56.253 54.840 -0.207 0.000 0.749 66 L CB -0.779 41.081 42.059 -0.330 0.000 0.901 66 L HN 0.476 nan 8.230 nan 0.000 0.433 67 N N 0.868 119.470 118.700 -0.163 0.000 2.036 67 N HA -0.234 4.507 4.740 0.001 0.000 0.195 67 N C 1.990 177.470 175.510 -0.050 0.000 1.037 67 N CA 1.711 54.711 53.050 -0.084 0.000 0.855 67 N CB 0.004 38.474 38.487 -0.029 0.000 1.033 67 N HN 0.265 nan 8.380 nan 0.000 0.423 68 R N 0.322 120.794 120.500 -0.047 0.000 2.127 68 R HA -0.066 4.274 4.340 0.001 0.000 0.238 68 R C 2.033 178.311 176.300 -0.036 0.000 1.134 68 R CA 1.238 57.319 56.100 -0.031 0.000 0.975 68 R CB -0.137 30.147 30.300 -0.027 0.000 0.865 68 R HN 0.485 nan 8.270 nan 0.000 0.447 69 Q N -0.461 119.307 119.800 -0.053 0.000 2.482 69 Q HA 0.066 4.407 4.340 0.001 0.000 0.209 69 Q C 0.767 176.740 176.000 -0.046 0.000 0.961 69 Q CA 0.515 56.287 55.803 -0.051 0.000 0.945 69 Q CB 0.599 29.297 28.738 -0.066 0.000 1.012 69 Q HN 0.545 nan 8.270 nan 0.000 0.515 70 G N 1.347 110.121 108.800 -0.043 0.000 2.179 70 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 70 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 70 G C 0.763 175.635 174.900 -0.045 0.000 1.010 70 G CA 0.340 45.419 45.100 -0.034 0.000 0.736 70 G HN 0.273 nan 8.290 nan 0.000 0.513 71 R N -1.226 119.229 120.500 -0.075 0.000 2.282 71 R HA 0.371 4.711 4.340 0.001 0.000 0.195 71 R C 1.021 177.247 176.300 -0.123 0.000 0.909 71 R CA 0.304 56.346 56.100 -0.097 0.000 1.039 71 R CB 0.423 30.646 30.300 -0.128 0.000 1.015 71 R HN 0.462 nan 8.270 nan 0.000 0.513 72 L N -1.341 119.810 121.223 -0.120 0.000 2.333 72 L HA 0.471 4.812 4.340 0.001 0.000 0.263 72 L C 0.939 177.793 176.870 -0.025 0.000 1.014 72 L CA -0.763 54.021 54.840 -0.094 0.000 0.820 72 L CB 2.049 44.013 42.059 -0.159 0.000 1.352 72 L HN -0.006 nan 8.230 nan 0.000 0.421 73 G N 0.239 109.049 108.800 0.016 0.000 3.199 73 G HA2 0.030 3.991 3.960 0.001 0.000 0.184 73 G HA3 0.030 3.991 3.960 0.001 0.000 0.184 73 G C -0.426 174.536 174.900 0.104 0.000 1.974 73 G CA -0.146 44.984 45.100 0.050 0.000 0.885 73 G HN 0.394 nan 8.290 nan 0.000 0.575 74 F N 1.451 121.384 119.950 -0.029 0.000 2.538 74 F HA 0.442 4.969 4.527 0.001 0.000 0.382 74 F C -0.893 174.981 175.800 0.123 0.000 1.069 74 F CA -1.115 56.883 58.000 -0.002 0.000 1.138 74 F CB -0.066 38.879 39.000 -0.093 0.000 1.068 74 F HN 0.212 nan 8.300 nan 0.000 0.556 75 Y N 5.670 125.647 120.300 -0.539 0.000 2.391 75 Y HA 0.657 5.208 4.550 0.001 0.000 0.341 75 Y C -1.175 174.401 175.900 -0.539 0.000 0.965 75 Y CA -1.502 56.303 58.100 -0.493 0.000 1.067 75 Y CB 1.434 39.780 38.460 -0.189 0.000 1.199 75 Y HN 0.712 nan 8.280 nan 0.000 0.450 76 A N 8.497 130.527 122.820 -1.318 0.000 2.322 76 A HA 0.609 4.929 4.320 0.001 0.000 0.327 76 A C -2.803 174.130 177.584 -1.086 0.000 1.394 76 A CA -1.870 49.637 52.037 -0.884 0.000 0.921 76 A CB -0.211 18.593 19.000 -0.327 0.000 1.153 76 A HN 0.586 nan 8.150 nan 0.000 0.523 77 P HA 0.048 nan 4.420 nan 0.000 0.265 77 P C 0.956 178.177 177.300 -0.131 0.000 1.187 77 P CA 0.627 63.571 63.100 -0.261 0.000 0.766 77 P CB 0.719 32.404 31.700 -0.025 0.000 0.820 78 T N -1.745 112.816 114.554 0.012 0.000 3.004 78 T HA 0.360 4.710 4.350 0.001 0.000 0.266 78 T C 0.735 175.457 174.700 0.036 0.000 0.986 78 T CA -0.129 61.978 62.100 0.011 0.000 0.902 78 T CB -0.114 68.776 68.868 0.037 0.000 1.118 78 T HN 0.414 nan 8.240 nan 0.000 0.522 79 A N 0.912 123.767 122.820 0.059 0.000 2.548 79 A HA 0.526 4.847 4.320 0.001 0.000 0.247 79 A C 1.708 179.311 177.584 0.031 0.000 1.067 79 A CA 0.591 52.660 52.037 0.052 0.000 0.757 79 A CB -1.093 17.942 19.000 0.057 0.000 0.996 79 A HN 1.556 nan 8.150 nan 0.000 0.504 80 G N 1.409 110.224 108.800 0.025 0.000 2.238 80 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 80 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 80 G C 0.669 175.574 174.900 0.008 0.000 0.996 80 G CA 0.509 45.618 45.100 0.015 0.000 0.632 80 G HN 0.737 nan 8.290 nan 0.000 0.503 81 Q N -0.096 119.708 119.800 0.008 0.000 2.282 81 Q HA 0.244 4.585 4.340 0.001 0.000 0.206 81 Q C 1.805 177.801 176.000 -0.006 0.000 0.878 81 Q CA 0.397 56.201 55.803 0.002 0.000 0.944 81 Q CB 0.274 29.009 28.738 -0.005 0.000 1.100 81 Q HN 0.581 nan 8.270 nan 0.000 0.509 82 E N 1.417 121.612 120.200 -0.009 0.000 2.130 82 E HA -0.221 4.129 4.350 0.001 0.000 0.196 82 E C 1.847 178.409 176.600 -0.063 0.000 0.998 82 E CA 1.533 57.920 56.400 -0.022 0.000 0.806 82 E CB -0.172 29.514 29.700 -0.023 0.000 0.738 82 E HN 0.392 nan 8.360 nan 0.000 0.459 83 A N 0.258 123.030 122.820 -0.080 0.000 1.877 83 A HA -0.211 4.109 4.320 0.001 0.000 0.216 83 A C 2.319 179.882 177.584 -0.034 0.000 1.186 83 A CA 1.858 53.830 52.037 -0.108 0.000 0.620 83 A CB -0.894 18.038 19.000 -0.113 0.000 0.822 83 A HN 0.268 nan 8.150 nan 0.000 0.443 84 S N -0.831 114.872 115.700 0.006 0.000 2.368 84 S HA -0.212 4.259 4.470 0.001 0.000 0.225 84 S C 2.174 176.826 174.600 0.087 0.000 1.030 84 S CA 1.773 60.011 58.200 0.063 0.000 0.999 84 S CB -0.339 62.901 63.200 0.068 0.000 0.844 84 S HN 0.681 nan 8.310 nan 0.000 0.459 85 Q N -0.251 119.560 119.800 0.018 0.000 2.033 85 Q HA 0.040 4.381 4.340 0.001 0.000 0.196 85 Q C 2.136 178.156 176.000 0.034 0.000 0.970 85 Q CA 1.060 56.840 55.803 -0.037 0.000 0.828 85 Q CB -0.135 28.555 28.738 -0.079 0.000 0.895 85 Q HN 0.496 nan 8.270 nan 0.000 0.440 86 I N 0.642 121.220 120.570 0.015 0.000 2.339 86 I HA -0.062 4.109 4.170 0.001 0.000 0.245 86 I C 2.360 178.511 176.117 0.057 0.000 1.096 86 I CA 0.940 62.238 61.300 -0.003 0.000 1.408 86 I CB -1.576 36.335 38.000 -0.148 0.000 1.092 86 I HN 0.053 nan 8.210 nan 0.000 0.423 87 A N 1.471 124.290 122.820 -0.001 0.000 1.933 87 A HA -0.196 4.124 4.320 0.001 0.000 0.218 87 A C 2.566 180.286 177.584 0.227 0.000 1.175 87 A CA 2.333 54.416 52.037 0.077 0.000 0.628 87 A CB -0.825 18.157 19.000 -0.030 0.000 0.814 87 A HN 0.558 nan 8.150 nan 0.000 0.444 88 S N -0.884 114.926 115.700 0.182 0.000 2.368 88 S HA -0.270 4.201 4.470 0.001 0.000 0.225 88 S C 2.002 176.717 174.600 0.192 0.000 1.030 88 S CA 1.379 59.687 58.200 0.179 0.000 0.999 88 S CB -0.987 62.375 63.200 0.270 0.000 0.844 88 S HN 0.739 nan 8.310 nan 0.000 0.459 89 H N 0.161 119.332 119.070 0.168 0.000 2.353 89 H HA -0.088 4.469 4.556 0.001 0.000 0.300 89 H C 1.887 177.312 175.328 0.161 0.000 1.090 89 H CA 1.706 57.838 56.048 0.140 0.000 1.327 89 H CB -0.511 29.331 29.762 0.134 0.000 1.383 89 H HN 0.496 nan 8.280 nan 0.000 0.508 90 F N 1.392 121.377 119.950 0.058 0.000 2.250 90 F HA -0.128 4.400 4.527 0.001 0.000 0.301 90 F C 2.492 178.370 175.800 0.130 0.000 1.077 90 F CA 1.207 59.254 58.000 0.079 0.000 1.348 90 F CB -0.332 38.743 39.000 0.126 0.000 1.040 90 F HN 0.236 nan 8.300 nan 0.000 0.509 91 A N -0.335 122.534 122.820 0.082 0.000 2.238 91 A HA 0.205 4.525 4.320 0.001 0.000 0.208 91 A C 0.882 178.332 177.584 -0.224 0.000 1.177 91 A CA 0.074 51.970 52.037 -0.235 0.000 0.804 91 A CB -0.670 18.008 19.000 -0.536 0.000 0.823 91 A HN 0.265 nan 8.150 nan 0.000 0.482 92 L N -0.481 120.598 121.223 -0.241 0.000 2.400 92 L HA 0.466 4.806 4.340 0.001 0.000 0.264 92 L C 0.110 176.872 176.870 -0.179 0.000 1.061 92 L CA -0.852 53.854 54.840 -0.223 0.000 0.799 92 L CB 0.614 42.504 42.059 -0.282 0.000 1.240 92 L HN 0.088 nan 8.230 nan 0.000 0.461 93 E N -0.175 119.977 120.200 -0.080 0.000 2.263 93 E HA 0.259 4.609 4.350 0.001 0.000 0.264 93 E C 0.484 177.135 176.600 0.085 0.000 0.923 93 E CA -0.303 56.078 56.400 -0.031 0.000 0.802 93 E CB 1.675 31.351 29.700 -0.040 0.000 1.228 93 E HN 0.495 nan 8.360 nan 0.000 0.417 94 K N 1.545 121.952 120.400 0.012 0.000 2.281 94 K HA -0.163 4.158 4.320 0.001 0.000 0.203 94 K C 1.302 177.899 176.600 -0.005 0.000 1.046 94 K CA 2.024 58.256 56.287 -0.091 0.000 0.938 94 K CB -0.664 31.749 32.500 -0.144 0.000 0.737 94 K HN 0.566 nan 8.250 nan 0.000 0.458 95 E N 0.855 121.081 120.200 0.043 0.000 2.358 95 E HA -0.058 4.293 4.350 0.001 0.000 0.195 95 E C -0.586 176.086 176.600 0.120 0.000 1.010 95 E CA 0.071 56.510 56.400 0.064 0.000 0.856 95 E CB -0.282 29.436 29.700 0.030 0.000 0.795 95 E HN 0.534 nan 8.360 nan 0.000 0.504 96 D N 1.254 121.737 120.400 0.138 0.000 2.424 96 D HA 0.085 4.725 4.640 0.001 0.000 0.244 96 D C -0.913 175.493 176.300 0.177 0.000 1.134 96 D CA 0.078 54.142 54.000 0.106 0.000 0.881 96 D CB 0.357 41.157 40.800 0.001 0.000 1.191 96 D HN 0.008 nan 8.370 nan 0.000 0.445 97 F N 2.173 122.119 119.950 -0.006 0.000 2.410 97 F HA 0.358 4.885 4.527 0.001 0.000 0.349 97 F C -0.021 175.741 175.800 -0.064 0.000 1.117 97 F CA -0.689 57.308 58.000 -0.005 0.000 1.104 97 F CB 0.510 39.497 39.000 -0.022 0.000 1.122 97 F HN 0.154 nan 8.300 nan 0.000 0.483 98 I N 7.217 127.611 120.570 -0.292 0.000 2.354 98 I HA 0.239 4.410 4.170 0.001 0.000 0.292 98 I C -1.074 175.013 176.117 -0.049 0.000 0.989 98 I CA -0.875 60.344 61.300 -0.135 0.000 1.188 98 I CB 1.546 39.442 38.000 -0.172 0.000 1.342 98 I HN 0.390 nan 8.210 nan 0.000 0.457 99 L N 8.695 129.979 121.223 0.102 0.000 2.387 99 L HA 0.397 4.738 4.340 0.001 0.000 0.259 99 L C -2.291 174.673 176.870 0.156 0.000 1.050 99 L CA -1.389 53.539 54.840 0.146 0.000 0.922 99 L CB 0.509 42.672 42.059 0.175 0.000 1.280 99 L HN 0.336 nan 8.230 nan 0.000 0.449 100 P HA 0.220 nan 4.420 nan 0.000 0.277 100 P C 0.227 177.583 177.300 0.094 0.000 1.240 100 P CA -0.146 63.011 63.100 0.094 0.000 0.798 100 P CB 1.523 33.196 31.700 -0.046 0.000 0.979 101 G N 0.976 109.829 108.800 0.088 0.000 2.535 101 G HA2 0.157 4.118 3.960 0.001 0.000 0.282 101 G HA3 0.157 4.118 3.960 0.001 0.000 0.282 101 G C 0.480 175.393 174.900 0.023 0.000 1.350 101 G CA -0.499 44.639 45.100 0.064 0.000 1.039 101 G HN 0.579 nan 8.290 nan 0.000 0.509 102 Y N -1.719 118.665 120.300 0.140 0.000 2.421 102 Y HA 0.106 4.656 4.550 0.001 0.000 0.292 102 Y C 2.498 178.531 175.900 0.222 0.000 1.136 102 Y CA 1.075 59.325 58.100 0.251 0.000 1.255 102 Y CB -0.167 38.510 38.460 0.361 0.000 0.991 102 Y HN 0.353 nan 8.280 nan 0.000 0.552 103 R N 0.677 120.988 120.500 -0.315 0.000 2.246 103 R HA -0.008 4.333 4.340 0.001 0.000 0.199 103 R C 0.113 176.314 176.300 -0.165 0.000 0.984 103 R CA 0.587 56.543 56.100 -0.240 0.000 1.015 103 R CB 0.064 30.127 30.300 -0.396 0.000 0.930 103 R HN 0.333 nan 8.270 nan 0.000 0.475 104 D N 0.983 121.277 120.400 -0.177 0.000 2.881 104 D HA 0.002 4.643 4.640 0.001 0.000 0.240 104 D C 1.076 177.260 176.300 -0.192 0.000 1.249 104 D CA 0.092 53.954 54.000 -0.231 0.000 0.839 104 D CB 0.909 41.527 40.800 -0.304 0.000 1.042 104 D HN 0.051 nan 8.370 nan 0.000 0.475 105 V N 1.050 120.890 119.914 -0.124 0.000 2.358 105 V HA -0.158 3.963 4.120 0.001 0.000 0.246 105 V C -0.531 175.483 176.094 -0.133 0.000 1.047 105 V CA 1.324 63.551 62.300 -0.122 0.000 1.035 105 V CB -1.294 30.519 31.823 -0.017 0.000 0.658 105 V HN 0.204 nan 8.190 nan 0.000 0.452 106 P HA -0.192 nan 4.420 nan 0.000 0.216 106 P C 1.693 178.954 177.300 -0.065 0.000 1.153 106 P CA 1.391 64.460 63.100 -0.052 0.000 0.858 106 P CB -0.053 31.690 31.700 0.072 0.000 0.789 107 Q N -0.560 119.163 119.800 -0.128 0.000 2.096 107 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 107 Q C 2.142 178.028 176.000 -0.190 0.000 0.982 107 Q CA 1.498 57.200 55.803 -0.168 0.000 0.850 107 Q CB -1.018 27.578 28.738 -0.236 0.000 0.901 107 Q HN 0.430 nan 8.270 nan 0.000 0.422 108 I N -3.381 117.087 120.570 -0.170 0.000 2.716 108 I HA -0.018 4.152 4.170 0.001 0.000 0.259 108 I C 1.796 177.808 176.117 -0.176 0.000 1.172 108 I CA 0.644 61.863 61.300 -0.134 0.000 1.478 108 I CB -0.174 37.730 38.000 -0.160 0.000 1.104 108 I HN 0.046 nan 8.210 nan 0.000 0.439 109 I N 0.729 121.129 120.570 -0.283 0.000 2.142 109 I HA -0.236 3.935 4.170 0.001 0.000 0.240 109 I C 2.140 177.984 176.117 -0.455 0.000 1.078 109 I CA 2.057 63.099 61.300 -0.430 0.000 1.343 109 I CB -0.389 37.256 38.000 -0.590 0.000 1.046 109 I HN 0.302 nan 8.210 nan 0.000 0.405 110 W N -0.560 120.568 121.300 -0.286 0.000 2.525 110 W HA -0.181 4.480 4.660 0.001 0.000 0.259 110 W C 2.211 178.631 176.519 -0.166 0.000 1.253 110 W CA 0.443 57.596 57.345 -0.320 0.000 1.262 110 W CB -0.342 28.817 29.460 -0.503 0.000 1.122 110 W HN 0.207 nan 8.180 nan 0.000 0.607 111 H N -1.019 118.005 119.070 -0.077 0.000 2.539 111 H HA 0.234 4.790 4.556 0.001 0.000 0.269 111 H C 1.683 177.019 175.328 0.014 0.000 0.980 111 H CA 0.968 57.089 56.048 0.122 0.000 1.152 111 H CB 0.190 30.032 29.762 0.133 0.000 1.407 111 H HN 0.039 nan 8.280 nan 0.000 0.564 112 G N -0.189 108.585 108.800 -0.044 0.000 2.273 112 G HA2 -0.202 3.758 3.960 0.001 0.000 0.162 112 G HA3 -0.202 3.758 3.960 0.001 0.000 0.162 112 G C -0.263 174.563 174.900 -0.124 0.000 1.006 112 G CA -0.074 44.967 45.100 -0.099 0.000 0.704 112 G HN 0.294 nan 8.290 nan 0.000 0.487 113 L N 3.066 124.197 121.223 -0.153 0.000 2.369 113 L HA 0.591 4.931 4.340 0.001 0.000 0.279 113 L C -1.866 174.868 176.870 -0.228 0.000 1.108 113 L CA -1.636 53.089 54.840 -0.191 0.000 0.852 113 L CB 0.304 42.237 42.059 -0.211 0.000 1.169 113 L HN -0.097 nan 8.230 nan 0.000 0.452 114 P HA -0.071 nan 4.420 nan 0.000 0.264 114 P C 0.535 177.679 177.300 -0.261 0.000 1.183 114 P CA -0.091 62.919 63.100 -0.150 0.000 0.763 114 P CB 0.614 32.315 31.700 0.000 0.000 0.807 115 L N 4.949 126.023 121.223 -0.248 0.000 2.079 115 L HA -0.209 4.132 4.340 0.001 0.000 0.210 115 L C 2.094 178.649 176.870 -0.525 0.000 1.081 115 L CA 1.862 56.438 54.840 -0.441 0.000 0.752 115 L CB -1.377 40.436 42.059 -0.410 0.000 0.896 115 L HN 0.482 nan 8.230 nan 0.000 0.433 116 Y N -1.163 118.952 120.300 -0.309 0.000 2.293 116 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 116 Y C 2.169 178.014 175.900 -0.091 0.000 1.137 116 Y CA 1.329 59.343 58.100 -0.143 0.000 1.202 116 Y CB -1.066 37.374 38.460 -0.033 0.000 0.990 116 Y HN 0.319 nan 8.280 nan 0.000 0.537 117 Q N 0.783 120.002 119.800 -0.969 0.000 2.167 117 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 117 Q C 2.565 178.394 176.000 -0.286 0.000 0.970 117 Q CA 1.145 56.523 55.803 -0.707 0.000 0.855 117 Q CB -0.257 28.038 28.738 -0.738 0.000 0.911 117 Q HN 0.690 nan 8.270 nan 0.000 0.438 118 A N 0.748 123.398 122.820 -0.283 0.000 1.898 118 A HA -0.153 4.167 4.320 0.001 0.000 0.216 118 A C 1.700 179.368 177.584 0.141 0.000 1.181 118 A CA 1.066 53.034 52.037 -0.115 0.000 0.620 118 A CB -0.558 18.288 19.000 -0.257 0.000 0.819 118 A HN 0.239 nan 8.150 nan 0.000 0.442 119 F N 0.073 120.045 119.950 0.036 0.000 2.186 119 F HA -0.043 4.485 4.527 0.001 0.000 0.299 119 F C 2.077 177.908 175.800 0.053 0.000 1.090 119 F CA 0.401 58.432 58.000 0.052 0.000 1.307 119 F CB -1.029 37.987 39.000 0.027 0.000 1.019 119 F HN 0.089 nan 8.300 nan 0.000 0.489 120 L N -1.374 119.968 121.223 0.198 0.000 2.131 120 L HA -0.233 4.107 4.340 0.001 0.000 0.210 120 L C 2.478 179.445 176.870 0.162 0.000 1.092 120 L CA 1.018 55.927 54.840 0.114 0.000 0.759 120 L CB -0.719 41.331 42.059 -0.016 0.000 0.903 120 L HN 0.117 nan 8.230 nan 0.000 0.435 121 F N 0.257 120.251 119.950 0.074 0.000 2.102 121 F HA -0.260 4.267 4.527 0.001 0.000 0.298 121 F C 2.823 178.732 175.800 0.182 0.000 1.105 121 F CA 1.700 59.765 58.000 0.109 0.000 1.239 121 F CB -0.535 38.515 39.000 0.083 0.000 0.991 121 F HN -0.001 nan 8.300 nan 0.000 0.474 122 S N 0.531 116.240 115.700 0.015 0.000 2.374 122 S HA -0.268 4.203 4.470 0.001 0.000 0.227 122 S C 2.230 176.799 174.600 -0.052 0.000 1.037 122 S CA 1.782 59.965 58.200 -0.029 0.000 1.024 122 S CB -0.502 62.820 63.200 0.205 0.000 0.861 122 S HN 0.580 nan 8.310 nan 0.000 0.456 123 R N 0.196 120.702 120.500 0.010 0.000 2.189 123 R HA 0.120 4.461 4.340 0.001 0.000 0.218 123 R C 1.220 177.524 176.300 0.008 0.000 1.074 123 R CA 0.568 56.682 56.100 0.024 0.000 0.991 123 R CB -0.503 29.834 30.300 0.062 0.000 0.883 123 R HN 0.565 nan 8.270 nan 0.000 0.457 124 G N 1.762 110.544 108.800 -0.031 0.000 2.623 124 G HA2 -0.240 3.720 3.960 0.001 0.000 0.281 124 G HA3 -0.240 3.720 3.960 0.001 0.000 0.281 124 G C -0.882 174.073 174.900 0.091 0.000 1.087 124 G CA -0.141 44.951 45.100 -0.014 0.000 1.244 124 G HN 0.446 nan 8.290 nan 0.000 0.544 125 H N 1.128 120.218 119.070 0.032 0.000 2.771 125 H HA 0.448 5.005 4.556 0.001 0.000 0.361 125 H C 1.299 176.662 175.328 0.059 0.000 1.108 125 H CA -0.510 55.559 56.048 0.036 0.000 1.201 125 H CB 1.030 30.782 29.762 -0.017 0.000 1.681 125 H HN 0.411 nan 8.280 nan 0.000 0.534 126 F N 2.845 122.834 119.950 0.066 0.000 2.293 126 F HA -0.061 4.467 4.527 0.001 0.000 0.300 126 F C 1.912 177.871 175.800 0.265 0.000 1.086 126 F CA 1.240 59.319 58.000 0.132 0.000 1.375 126 F CB -0.592 38.425 39.000 0.027 0.000 1.045 126 F HN 0.538 nan 8.300 nan 0.000 0.516 127 H N 0.709 119.644 119.070 -0.225 0.000 2.457 127 H HA 0.087 4.643 4.556 0.001 0.000 0.294 127 H C 2.382 177.676 175.328 -0.057 0.000 1.064 127 H CA 1.078 57.031 56.048 -0.159 0.000 1.330 127 H CB -0.669 28.922 29.762 -0.285 0.000 1.395 127 H HN 0.375 nan 8.280 nan 0.000 0.541 128 G N -0.325 108.466 108.800 -0.015 0.000 2.448 128 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 128 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 128 G C 1.304 176.189 174.900 -0.025 0.000 1.127 128 G CA 0.806 45.873 45.100 -0.054 0.000 0.766 128 G HN 0.376 nan 8.290 nan 0.000 0.552 129 N N 0.133 118.871 118.700 0.063 0.000 2.280 129 N HA 0.082 4.822 4.740 0.001 0.000 0.192 129 N C 0.834 176.355 175.510 0.019 0.000 1.109 129 N CA 0.026 53.116 53.050 0.066 0.000 0.855 129 N CB 0.412 38.993 38.487 0.156 0.000 0.974 129 N HN 0.364 nan 8.380 nan 0.000 0.482 130 Q N 1.231 121.003 119.800 -0.046 0.000 3.184 130 Q HA 0.130 4.471 4.340 0.001 0.000 0.288 130 Q C -0.226 175.718 176.000 -0.092 0.000 1.412 130 Q CA -0.258 55.530 55.803 -0.024 0.000 0.991 130 Q CB 0.125 28.898 28.738 0.059 0.000 1.688 130 Q HN 0.153 nan 8.270 nan 0.000 0.554 131 I N 2.447 122.977 120.570 -0.066 0.000 2.996 131 I HA -0.091 4.080 4.170 0.001 0.000 0.310 131 I C -1.807 174.282 176.117 -0.048 0.000 1.225 131 I CA -1.209 60.045 61.300 -0.078 0.000 1.442 131 I CB -0.775 37.191 38.000 -0.056 0.000 1.334 131 I HN 0.178 nan 8.210 nan 0.000 0.550 132 P HA 0.173 nan 4.420 nan 0.000 0.269 132 P C 0.118 177.411 177.300 -0.011 0.000 1.209 132 P CA 0.036 63.121 63.100 -0.025 0.000 0.776 132 P CB 0.335 32.014 31.700 -0.035 0.000 0.876 133 E N 1.129 121.334 120.200 0.009 0.000 2.481 133 E HA 0.326 4.677 4.350 0.001 0.000 0.263 133 E C 1.461 178.061 176.600 -0.001 0.000 0.992 133 E CA 0.323 56.731 56.400 0.014 0.000 0.938 133 E CB -0.954 28.759 29.700 0.022 0.000 0.933 133 E HN 0.894 nan 8.360 nan 0.000 0.453 134 G N 0.469 109.270 108.800 0.003 0.000 2.284 134 G HA2 -0.258 3.703 3.960 0.001 0.000 0.247 134 G HA3 -0.258 3.703 3.960 0.001 0.000 0.247 134 G C 0.653 175.526 174.900 -0.044 0.000 1.012 134 G CA 0.238 45.331 45.100 -0.013 0.000 0.618 134 G HN 1.478 nan 8.290 nan 0.000 0.521 135 V N 2.494 122.374 119.914 -0.057 0.000 2.405 135 V HA 0.316 4.436 4.120 0.001 0.000 0.264 135 V C 0.155 176.192 176.094 -0.095 0.000 1.048 135 V CA -0.524 61.718 62.300 -0.097 0.000 0.966 135 V CB 1.230 32.994 31.823 -0.098 0.000 1.015 135 V HN 0.341 nan 8.190 nan 0.000 0.477 136 N N 4.735 123.379 118.700 -0.093 0.000 3.245 136 N HA 0.254 4.994 4.740 0.001 0.000 0.296 136 N C -0.373 174.771 175.510 -0.610 0.000 1.254 136 N CA 0.136 53.064 53.050 -0.204 0.000 1.190 136 N CB 1.016 39.519 38.487 0.026 0.000 1.460 136 N HN 0.652 nan 8.380 nan 0.000 0.538 137 V N -1.863 117.680 119.914 -0.618 0.000 3.130 137 V HA 0.634 4.754 4.120 0.001 0.000 0.310 137 V C -0.391 175.431 176.094 -0.452 0.000 1.158 137 V CA -1.053 60.881 62.300 -0.609 0.000 1.029 137 V CB 2.043 33.719 31.823 -0.245 0.000 1.057 137 V HN 0.024 nan 8.190 nan 0.000 0.436 138 L N 1.700 122.774 121.223 -0.250 0.000 2.358 138 L HA 0.660 5.000 4.340 0.001 0.000 0.268 138 L C -2.267 174.552 176.870 -0.085 0.000 1.032 138 L CA -2.058 52.762 54.840 -0.033 0.000 0.805 138 L CB 2.255 44.383 42.059 0.115 0.000 1.253 138 L HN 0.510 nan 8.230 nan 0.000 0.452 139 P HA 0.092 nan 4.420 nan 0.000 0.269 139 P C -2.532 174.672 177.300 -0.161 0.000 1.215 139 P CA -0.855 62.159 63.100 -0.142 0.000 0.780 139 P CB -0.225 31.457 31.700 -0.029 0.000 0.898 140 P HA 0.014 nan 4.420 nan 0.000 0.265 140 P C -0.528 176.791 177.300 0.031 0.000 1.193 140 P CA 0.211 63.187 63.100 -0.206 0.000 0.765 140 P CB 0.174 31.619 31.700 -0.426 0.000 0.823 141 Q N 3.420 123.284 119.800 0.107 0.000 2.296 141 Q HA 0.103 4.444 4.340 0.001 0.000 0.263 141 Q C 0.670 176.798 176.000 0.213 0.000 1.026 141 Q CA 0.303 56.196 55.803 0.151 0.000 0.912 141 Q CB -0.019 28.809 28.738 0.150 0.000 1.198 141 Q HN 0.256 nan 8.270 nan 0.000 0.407 142 I N 3.842 124.503 120.570 0.152 0.000 2.353 142 I HA -0.089 4.082 4.170 0.001 0.000 0.248 142 I C 0.697 176.843 176.117 0.048 0.000 1.119 142 I CA 0.580 61.924 61.300 0.073 0.000 1.417 142 I CB -0.632 37.357 38.000 -0.018 0.000 1.078 142 I HN 0.579 nan 8.210 nan 0.000 0.421 143 I N 3.257 123.865 120.570 0.063 0.000 2.329 143 I HA 0.099 4.270 4.170 0.001 0.000 0.295 143 I C 0.622 176.791 176.117 0.087 0.000 1.109 143 I CA -0.759 60.570 61.300 0.048 0.000 1.297 143 I CB -0.319 37.701 38.000 0.035 0.000 1.433 143 I HN 0.056 nan 8.210 nan 0.000 0.509 144 I N 6.553 127.177 120.570 0.091 0.000 3.015 144 I HA -0.011 4.160 4.170 0.001 0.000 0.309 144 I C 1.410 177.568 176.117 0.069 0.000 1.229 144 I CA 1.492 62.862 61.300 0.118 0.000 1.430 144 I CB 0.114 38.175 38.000 0.101 0.000 1.347 144 I HN 0.930 nan 8.210 nan 0.000 0.544 145 G N 4.170 113.012 108.800 0.070 0.000 2.225 145 G HA2 -0.350 3.611 3.960 0.001 0.000 0.254 145 G HA3 -0.350 3.611 3.960 0.001 0.000 0.254 145 G C 0.992 175.959 174.900 0.112 0.000 0.988 145 G CA 0.399 45.518 45.100 0.030 0.000 0.625 145 G HN 1.221 nan 8.290 nan 0.000 0.527 146 A N 0.709 123.598 122.820 0.114 0.000 2.015 146 A HA 0.054 4.375 4.320 0.001 0.000 0.219 146 A C 2.296 179.971 177.584 0.152 0.000 1.163 146 A CA 2.245 54.347 52.037 0.107 0.000 0.646 146 A CB -0.362 18.685 19.000 0.078 0.000 0.806 146 A HN 0.981 nan 8.150 nan 0.000 0.448 147 Q N -1.376 118.550 119.800 0.209 0.000 2.291 147 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 147 Q C 1.528 177.712 176.000 0.307 0.000 0.976 147 Q CA 1.521 57.468 55.803 0.239 0.000 0.875 147 Q CB -0.657 28.234 28.738 0.255 0.000 0.927 147 Q HN 0.637 nan 8.270 nan 0.000 0.450 148 Y N 1.826 122.201 120.300 0.126 0.000 2.133 148 Y HA -0.097 4.454 4.550 0.001 0.000 0.287 148 Y C 2.446 178.431 175.900 0.142 0.000 1.134 148 Y CA 1.212 59.412 58.100 0.166 0.000 1.133 148 Y CB -0.380 38.110 38.460 0.050 0.000 0.987 148 Y HN 0.133 nan 8.280 nan 0.000 0.502 149 I N -1.201 119.473 120.570 0.173 0.000 2.353 149 I HA -0.242 3.928 4.170 0.001 0.000 0.248 149 I C 2.131 178.254 176.117 0.010 0.000 1.119 149 I CA 1.294 62.609 61.300 0.025 0.000 1.417 149 I CB -0.894 37.056 38.000 -0.083 0.000 1.078 149 I HN 0.098 nan 8.210 nan 0.000 0.421 150 Q N 1.435 121.255 119.800 0.034 0.000 2.135 150 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 150 Q C 2.558 178.549 176.000 -0.016 0.000 0.981 150 Q CA 1.809 57.614 55.803 0.003 0.000 0.856 150 Q CB -0.349 28.409 28.738 0.034 0.000 0.902 150 Q HN 0.693 nan 8.270 nan 0.000 0.425 151 A N 0.875 123.706 122.820 0.017 0.000 1.972 151 A HA -0.093 4.228 4.320 0.001 0.000 0.219 151 A C 2.254 179.797 177.584 -0.069 0.000 1.169 151 A CA 1.449 53.451 52.037 -0.059 0.000 0.635 151 A CB -0.616 18.295 19.000 -0.147 0.000 0.810 151 A HN 0.403 nan 8.150 nan 0.000 0.446 152 A N -0.496 122.353 122.820 0.048 0.000 1.930 152 A HA 0.153 4.474 4.320 0.001 0.000 0.217 152 A C 2.333 179.913 177.584 -0.007 0.000 1.175 152 A CA 1.808 53.902 52.037 0.095 0.000 0.627 152 A CB -1.161 17.972 19.000 0.221 0.000 0.815 152 A HN 0.657 nan 8.150 nan 0.000 0.443 153 G N -0.671 108.098 108.800 -0.053 0.000 2.394 153 G HA2 -0.033 3.927 3.960 0.001 0.000 0.215 153 G HA3 -0.033 3.927 3.960 0.001 0.000 0.215 153 G C 1.491 176.296 174.900 -0.157 0.000 1.165 153 G CA 1.109 46.143 45.100 -0.110 0.000 0.784 153 G HN 0.286 nan 8.290 nan 0.000 0.535 154 V N 1.702 121.504 119.914 -0.186 0.000 2.295 154 V HA -0.134 3.986 4.120 0.001 0.000 0.246 154 V C 3.351 179.324 176.094 -0.201 0.000 1.049 154 V CA 2.020 64.156 62.300 -0.273 0.000 1.024 154 V CB -0.920 30.666 31.823 -0.395 0.000 0.648 154 V HN 0.456 nan 8.190 nan 0.000 0.447 155 A N -0.175 122.551 122.820 -0.157 0.000 1.908 155 A HA -0.234 4.087 4.320 0.001 0.000 0.218 155 A C 2.176 179.696 177.584 -0.107 0.000 1.181 155 A CA 2.284 54.247 52.037 -0.125 0.000 0.627 155 A CB -0.601 18.326 19.000 -0.122 0.000 0.818 155 A HN 0.463 nan 8.150 nan 0.000 0.445 156 L N -0.036 121.111 121.223 -0.126 0.000 2.093 156 L HA 0.057 4.397 4.340 0.001 0.000 0.208 156 L C 2.377 179.160 176.870 -0.144 0.000 1.085 156 L CA 2.125 56.871 54.840 -0.157 0.000 0.755 156 L CB -1.116 40.765 42.059 -0.296 0.000 0.904 156 L HN 0.296 nan 8.230 nan 0.000 0.435 157 G N -0.103 108.607 108.800 -0.151 0.000 2.459 157 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 157 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 157 G C 1.585 176.423 174.900 -0.104 0.000 1.183 157 G CA 1.277 46.297 45.100 -0.133 0.000 0.776 157 G HN 0.441 nan 8.290 nan 0.000 0.552 158 L N 0.329 121.490 121.223 -0.103 0.000 2.012 158 L HA -0.121 4.220 4.340 0.001 0.000 0.210 158 L C 2.809 179.646 176.870 -0.055 0.000 1.073 158 L CA 1.917 56.715 54.840 -0.071 0.000 0.748 158 L CB -0.439 41.582 42.059 -0.064 0.000 0.891 158 L HN 0.250 nan 8.230 nan 0.000 0.431 159 K N 0.310 120.676 120.400 -0.057 0.000 2.032 159 K HA -0.214 4.106 4.320 0.001 0.000 0.209 159 K C 2.181 178.758 176.600 -0.038 0.000 1.048 159 K CA 1.713 57.975 56.287 -0.041 0.000 0.927 159 K CB -0.110 32.369 32.500 -0.034 0.000 0.712 159 K HN 0.198 nan 8.250 nan 0.000 0.441 160 M N 0.221 119.790 119.600 -0.051 0.000 2.229 160 M HA -0.105 4.376 4.480 0.001 0.000 0.264 160 M C 1.860 178.138 176.300 -0.036 0.000 1.063 160 M CA 1.349 56.622 55.300 -0.045 0.000 1.114 160 M CB -0.037 32.527 32.600 -0.061 0.000 1.387 160 M HN 0.081 nan 8.290 nan 0.000 0.420 161 R N 0.084 120.560 120.500 -0.039 0.000 2.313 161 R HA 0.089 4.429 4.340 0.001 0.000 0.199 161 R C 1.196 177.482 176.300 -0.022 0.000 0.958 161 R CA 0.749 56.831 56.100 -0.030 0.000 1.047 161 R CB -0.101 30.180 30.300 -0.032 0.000 0.955 161 R HN 0.608 nan 8.270 nan 0.000 0.481 162 G N 1.975 110.762 108.800 -0.022 0.000 2.148 162 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 162 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 162 G C -0.135 174.755 174.900 -0.016 0.000 0.981 162 G CA 0.172 45.262 45.100 -0.017 0.000 0.670 162 G HN 0.287 nan 8.290 nan 0.000 0.528 163 K N 0.621 121.010 120.400 -0.019 0.000 2.368 163 K HA 0.274 4.595 4.320 0.001 0.000 0.282 163 K C 0.439 177.028 176.600 -0.018 0.000 1.035 163 K CA 0.099 56.377 56.287 -0.015 0.000 0.973 163 K CB 0.593 33.085 32.500 -0.013 0.000 0.957 163 K HN 0.164 nan 8.250 nan 0.000 0.474 164 K N 2.625 123.016 120.400 -0.015 0.000 2.184 164 K HA 0.356 4.677 4.320 0.001 0.000 0.259 164 K C -0.731 175.858 176.600 -0.020 0.000 1.119 164 K CA -0.300 55.975 56.287 -0.020 0.000 0.991 164 K CB 0.855 33.344 32.500 -0.019 0.000 1.522 164 K HN 0.630 nan 8.250 nan 0.000 0.405 165 A N 1.155 123.961 122.820 -0.024 0.000 2.601 165 A HA 0.594 4.914 4.320 0.001 0.000 0.291 165 A C -0.995 176.567 177.584 -0.038 0.000 1.075 165 A CA -0.831 51.194 52.037 -0.019 0.000 0.671 165 A CB 1.193 20.198 19.000 0.010 0.000 1.277 165 A HN 0.275 nan 8.150 nan 0.000 0.417 166 V N -1.960 117.927 119.914 -0.045 0.000 2.919 166 V HA 0.983 5.104 4.120 0.001 0.000 0.316 166 V C 0.229 176.285 176.094 -0.062 0.000 1.077 166 V CA -0.367 61.883 62.300 -0.083 0.000 0.977 166 V CB 1.374 33.120 31.823 -0.127 0.000 1.039 166 V HN 2.220 nan 8.190 nan 0.000 0.441 167 A N 3.365 126.117 122.820 -0.115 0.000 2.305 167 A HA 0.866 5.186 4.320 0.001 0.000 0.322 167 A C -0.594 176.852 177.584 -0.230 0.000 1.187 167 A CA -0.636 51.343 52.037 -0.097 0.000 0.825 167 A CB 0.771 19.696 19.000 -0.126 0.000 1.164 167 A HN 1.289 nan 8.150 nan 0.000 0.498 168 I N 1.487 121.941 120.570 -0.193 0.000 2.545 168 I HA 0.668 4.839 4.170 0.001 0.000 0.292 168 I C -0.505 175.444 176.117 -0.281 0.000 1.040 168 I CA -0.049 61.055 61.300 -0.328 0.000 1.068 168 I CB 2.295 40.110 38.000 -0.308 0.000 1.251 168 I HN 0.670 nan 8.210 nan 0.000 0.424 169 T N 5.008 119.310 114.554 -0.420 0.000 2.903 169 T HA 0.624 4.975 4.350 0.001 0.000 0.299 169 T C -1.800 172.778 174.700 -0.203 0.000 1.093 169 T CA -0.231 61.756 62.100 -0.189 0.000 1.002 169 T CB 1.038 69.825 68.868 -0.135 0.000 1.127 169 T HN 0.417 nan 8.240 nan 0.000 0.488 170 Y N 0.904 121.291 120.300 0.145 0.000 2.462 170 Y HA 0.697 5.247 4.550 0.001 0.000 0.346 170 Y C 0.593 176.640 175.900 0.245 0.000 0.976 170 Y CA -0.626 57.580 58.100 0.177 0.000 1.044 170 Y CB 2.672 41.169 38.460 0.062 0.000 1.230 170 Y HN 0.668 nan 8.280 nan 0.000 0.455 171 T N 0.579 115.359 114.554 0.377 0.000 2.816 171 T HA 0.704 5.054 4.350 0.001 0.000 0.299 171 T C -0.266 174.481 174.700 0.079 0.000 1.230 171 T CA -0.407 61.798 62.100 0.174 0.000 1.007 171 T CB 1.306 70.202 68.868 0.046 0.000 1.289 171 T HN 0.890 nan 8.240 nan 0.000 0.508 172 G N 0.191 108.991 108.800 -0.001 0.000 2.522 172 G HA2 0.360 4.321 3.960 0.001 0.000 0.304 172 G HA3 0.360 4.321 3.960 0.001 0.000 0.304 172 G C 0.852 175.718 174.900 -0.057 0.000 1.210 172 G CA -0.055 45.037 45.100 -0.014 0.000 0.960 172 G HN 0.834 nan 8.290 nan 0.000 0.497 173 D N -0.630 119.742 120.400 -0.046 0.000 2.263 173 D HA -0.099 4.542 4.640 0.001 0.000 0.208 173 D C 1.978 178.204 176.300 -0.123 0.000 0.971 173 D CA 1.141 55.088 54.000 -0.087 0.000 0.867 173 D CB -0.368 40.412 40.800 -0.033 0.000 0.929 173 D HN 0.464 nan 8.370 nan 0.000 0.492 174 G N 0.841 109.597 108.800 -0.074 0.000 2.448 174 G HA2 -0.059 3.902 3.960 0.001 0.000 0.218 174 G HA3 -0.059 3.902 3.960 0.001 0.000 0.218 174 G C 1.695 176.521 174.900 -0.124 0.000 1.135 174 G CA 0.565 45.623 45.100 -0.070 0.000 0.784 174 G HN 0.444 nan 8.290 nan 0.000 0.543 175 G N 0.512 109.219 108.800 -0.155 0.000 2.744 175 G HA2 -0.007 3.954 3.960 0.001 0.000 0.211 175 G HA3 -0.007 3.954 3.960 0.001 0.000 0.211 175 G C 1.771 176.379 174.900 -0.486 0.000 1.143 175 G CA 1.532 46.499 45.100 -0.221 0.000 0.788 175 G HN 0.510 nan 8.290 nan 0.000 0.534 176 T N -2.339 111.802 114.554 -0.688 0.000 3.113 176 T HA 0.045 4.395 4.350 0.001 0.000 0.263 176 T C 2.150 176.405 174.700 -0.742 0.000 1.143 176 T CA 1.187 62.501 62.100 -1.310 0.000 1.090 176 T CB 0.015 68.245 68.868 -1.064 0.000 0.922 176 T HN 0.056 nan 8.240 nan 0.000 0.521 177 S N 1.041 116.534 115.700 -0.344 0.000 2.593 177 S HA 0.147 4.618 4.470 0.001 0.000 0.217 177 S C 0.657 175.251 174.600 -0.010 0.000 0.966 177 S CA -0.100 58.035 58.200 -0.109 0.000 0.914 177 S CB -0.055 63.100 63.200 -0.074 0.000 0.776 177 S HN 0.529 nan 8.310 nan 0.000 0.523 178 Q N -0.120 119.646 119.800 -0.057 0.000 2.227 178 Q HA 0.412 4.753 4.340 0.001 0.000 0.245 178 Q C 1.392 177.495 176.000 0.172 0.000 0.926 178 Q CA -0.159 55.667 55.803 0.038 0.000 0.895 178 Q CB 0.739 29.475 28.738 -0.003 0.000 1.230 178 Q HN 0.245 nan 8.270 nan 0.000 0.450 179 G N 1.525 110.429 108.800 0.174 0.000 2.421 179 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 179 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 179 G C 1.024 176.040 174.900 0.192 0.000 1.143 179 G CA 0.182 45.422 45.100 0.235 0.000 0.784 179 G HN 0.474 nan 8.290 nan 0.000 0.541 180 N N 0.097 118.863 118.700 0.110 0.000 2.364 180 N HA -0.097 4.644 4.740 0.001 0.000 0.183 180 N C 1.650 177.207 175.510 0.078 0.000 1.022 180 N CA 0.524 53.618 53.050 0.074 0.000 0.883 180 N CB -0.317 38.206 38.487 0.059 0.000 0.965 180 N HN 0.405 nan 8.380 nan 0.000 0.438 181 F N 0.678 120.540 119.950 -0.148 0.000 2.075 181 F HA -0.214 4.314 4.527 0.001 0.000 0.297 181 F C 1.821 177.467 175.800 -0.257 0.000 1.113 181 F CA 1.427 59.214 58.000 -0.356 0.000 1.218 181 F CB -0.529 38.082 39.000 -0.649 0.000 0.984 181 F HN -0.046 nan 8.300 nan 0.000 0.472 182 Y N 0.651 120.960 120.300 0.015 0.000 2.200 182 Y HA -0.180 4.371 4.550 0.001 0.000 0.290 182 Y C 2.657 178.511 175.900 -0.077 0.000 1.137 182 Y CA 1.764 59.818 58.100 -0.076 0.000 1.163 182 Y CB -1.072 37.431 38.460 0.072 0.000 0.988 182 Y HN 0.178 nan 8.280 nan 0.000 0.518 183 Q N -0.427 119.459 119.800 0.145 0.000 2.167 183 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 183 Q C 2.594 178.639 176.000 0.075 0.000 0.970 183 Q CA 1.046 56.935 55.803 0.145 0.000 0.855 183 Q CB -0.511 28.252 28.738 0.043 0.000 0.911 183 Q HN 0.592 nan 8.270 nan 0.000 0.438 184 G N 2.078 110.855 108.800 -0.038 0.000 2.545 184 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 184 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 184 G C 1.472 176.204 174.900 -0.280 0.000 1.218 184 G CA 1.288 46.343 45.100 -0.076 0.000 0.787 184 G HN 0.520 nan 8.290 nan 0.000 0.571 185 I N -0.950 119.216 120.570 -0.674 0.000 2.286 185 I HA -0.088 4.083 4.170 0.001 0.000 0.248 185 I C 2.222 178.237 176.117 -0.170 0.000 1.115 185 I CA 2.061 62.932 61.300 -0.714 0.000 1.392 185 I CB -0.516 36.980 38.000 -0.839 0.000 1.065 185 I HN 0.068 nan 8.210 nan 0.000 0.418 186 N N 0.940 119.620 118.700 -0.034 0.000 2.106 186 N HA -0.087 4.654 4.740 0.001 0.000 0.188 186 N C 1.660 177.250 175.510 0.134 0.000 1.029 186 N CA 1.599 54.688 53.050 0.065 0.000 0.848 186 N CB -0.323 38.227 38.487 0.106 0.000 1.007 186 N HN 0.228 nan 8.380 nan 0.000 0.423 187 F N 1.091 121.069 119.950 0.048 0.000 2.126 187 F HA -0.117 4.410 4.527 0.001 0.000 0.299 187 F C 2.323 178.276 175.800 0.255 0.000 1.096 187 F CA 1.119 59.218 58.000 0.166 0.000 1.255 187 F CB -0.691 38.428 39.000 0.199 0.000 0.997 187 F HN 0.055 nan 8.300 nan 0.000 0.479 188 A N -0.192 122.851 122.820 0.373 0.000 1.930 188 A HA -0.002 4.318 4.320 0.001 0.000 0.217 188 A C 2.565 180.275 177.584 0.210 0.000 1.175 188 A CA 1.615 53.843 52.037 0.318 0.000 0.627 188 A CB -1.535 17.718 19.000 0.422 0.000 0.815 188 A HN 0.399 nan 8.150 nan 0.000 0.443 189 G N -0.378 108.503 108.800 0.135 0.000 2.404 189 G HA2 0.024 3.984 3.960 0.001 0.000 0.215 189 G HA3 0.024 3.984 3.960 0.001 0.000 0.215 189 G C 1.783 176.681 174.900 -0.004 0.000 1.174 189 G CA 1.442 46.577 45.100 0.057 0.000 0.780 189 G HN 0.761 nan 8.290 nan 0.000 0.537 190 A N 0.592 123.365 122.820 -0.077 0.000 1.873 190 A HA 0.023 4.343 4.320 0.001 0.000 0.218 190 A C 2.052 179.460 177.584 -0.294 0.000 1.193 190 A CA 1.530 53.407 52.037 -0.266 0.000 0.629 190 A CB -0.621 18.076 19.000 -0.505 0.000 0.826 190 A HN 0.324 nan 8.150 nan 0.000 0.447 191 F N -0.683 119.243 119.950 -0.040 0.000 2.811 191 F HA 0.178 4.705 4.527 0.001 0.000 0.301 191 F C 0.797 176.589 175.800 -0.013 0.000 1.151 191 F CA 0.630 58.616 58.000 -0.024 0.000 1.412 191 F CB -0.258 38.740 39.000 -0.003 0.000 1.113 191 F HN 0.138 nan 8.300 nan 0.000 0.579 192 K N 0.360 120.832 120.400 0.119 0.000 3.278 192 K HA -0.189 4.131 4.320 0.001 0.000 0.270 192 K C 0.004 176.652 176.600 0.080 0.000 0.955 192 K CA 0.207 56.539 56.287 0.075 0.000 0.723 192 K CB -1.392 31.132 32.500 0.040 0.000 1.382 192 K HN 0.264 nan 8.250 nan 0.000 0.461 193 A N 1.631 124.513 122.820 0.103 0.000 2.309 193 A HA 0.434 4.755 4.320 0.001 0.000 0.298 193 A C -2.020 175.560 177.584 -0.007 0.000 1.165 193 A CA -1.410 50.660 52.037 0.056 0.000 0.821 193 A CB 0.298 19.345 19.000 0.079 0.000 1.102 193 A HN 0.058 nan 8.150 nan 0.000 0.500 194 P HA 0.269 nan 4.420 nan 0.000 0.252 194 P C -0.555 176.649 177.300 -0.159 0.000 1.694 194 P CA 0.650 63.698 63.100 -0.087 0.000 1.163 194 P CB -0.070 31.585 31.700 -0.074 0.000 1.934 195 A N 3.941 126.627 122.820 -0.223 0.000 2.371 195 A HA 0.727 5.048 4.320 0.001 0.000 0.311 195 A C -0.478 176.765 177.584 -0.569 0.000 1.068 195 A CA -0.852 50.904 52.037 -0.468 0.000 0.744 195 A CB 1.256 19.866 19.000 -0.649 0.000 1.239 195 A HN 0.301 nan 8.150 nan 0.000 0.435 196 I N 1.756 121.945 120.570 -0.636 0.000 2.362 196 I HA 0.407 4.577 4.170 0.001 0.000 0.289 196 I C -1.354 174.330 176.117 -0.720 0.000 0.994 196 I CA -0.257 60.735 61.300 -0.513 0.000 1.158 196 I CB 1.371 39.167 38.000 -0.339 0.000 1.315 196 I HN 0.513 nan 8.210 nan 0.000 0.451 197 F N 5.626 125.407 119.950 -0.281 0.000 2.411 197 F HA 0.508 5.036 4.527 0.001 0.000 0.352 197 F C 0.020 175.729 175.800 -0.153 0.000 1.123 197 F CA -0.856 56.934 58.000 -0.349 0.000 1.044 197 F CB 1.621 40.386 39.000 -0.391 0.000 1.135 197 F HN 0.026 nan 8.300 nan 0.000 0.461 198 V N 4.412 124.329 119.914 0.005 0.000 2.459 198 V HA 0.513 4.634 4.120 0.001 0.000 0.295 198 V C -0.527 175.717 176.094 0.250 0.000 1.029 198 V CA -0.847 61.478 62.300 0.043 0.000 0.874 198 V CB 1.909 33.609 31.823 -0.204 0.000 0.985 198 V HN 0.470 nan 8.190 nan 0.000 0.438 199 V N 5.182 125.234 119.914 0.231 0.000 2.350 199 V HA 0.354 4.475 4.120 0.001 0.000 0.285 199 V C -0.161 176.012 176.094 0.132 0.000 1.014 199 V CA -0.583 61.836 62.300 0.197 0.000 0.831 199 V CB 1.437 33.358 31.823 0.164 0.000 1.000 199 V HN 0.938 nan 8.190 nan 0.000 0.433 200 Q N 3.439 123.314 119.800 0.123 0.000 2.406 200 Q HA 0.267 4.608 4.340 0.001 0.000 0.242 200 Q C 0.015 176.047 176.000 0.052 0.000 1.036 200 Q CA -0.350 55.509 55.803 0.093 0.000 0.904 200 Q CB 0.629 29.423 28.738 0.094 0.000 1.244 200 Q HN 0.584 nan 8.270 nan 0.000 0.478 201 N N 2.110 120.840 118.700 0.050 0.000 2.466 201 N HA 0.005 4.745 4.740 0.001 0.000 0.263 201 N C 0.684 176.224 175.510 0.051 0.000 1.178 201 N CA 0.263 53.337 53.050 0.041 0.000 0.983 201 N CB -0.083 38.429 38.487 0.041 0.000 1.331 201 N HN 0.732 nan 8.380 nan 0.000 0.500 202 N N 2.497 121.221 118.700 0.039 0.000 2.512 202 N HA -0.019 4.722 4.740 0.001 0.000 0.183 202 N C 0.466 176.001 175.510 0.042 0.000 1.073 202 N CA 0.722 53.792 53.050 0.034 0.000 0.911 202 N CB -0.011 38.489 38.487 0.021 0.000 0.964 202 N HN 0.626 nan 8.380 nan 0.000 0.447 203 R N -1.425 119.111 120.500 0.060 0.000 4.264 203 R HA 0.106 4.447 4.340 0.001 0.000 0.269 203 R C -2.013 174.360 176.300 0.122 0.000 1.051 203 R CA -0.648 55.495 56.100 0.071 0.000 1.332 203 R CB -0.235 30.082 30.300 0.028 0.000 1.251 203 R HN 0.240 nan 8.270 nan 0.000 0.538 204 F N 4.944 124.893 119.950 -0.000 0.000 2.640 204 F HA 0.515 5.043 4.527 0.001 0.000 0.354 204 F C 0.293 176.094 175.800 0.001 0.000 1.213 204 F CA -0.462 57.536 58.000 -0.002 0.000 1.314 204 F CB -0.285 38.715 39.000 -0.001 0.000 1.679 204 F HN 0.599 nan 8.300 nan 0.000 0.622 214 T N -1.274 113.269 114.554 -0.018 0.000 2.786 214 T HA 0.505 4.856 4.350 0.001 0.000 0.316 214 T C -0.244 174.440 174.700 -0.027 0.000 1.503 214 T CA 0.712 62.795 62.100 -0.028 0.000 1.019 214 T CB 1.526 70.368 68.868 -0.044 0.000 1.415 214 T HN 1.545 nan 8.240 nan 0.000 0.496 215 V N 0.906 120.800 119.914 -0.033 0.000 3.596 215 V HA 0.740 4.860 4.120 0.001 0.000 0.289 215 V C 1.054 177.115 176.094 -0.056 0.000 1.336 215 V CA 0.334 62.613 62.300 -0.035 0.000 1.137 215 V CB -0.826 30.980 31.823 -0.028 0.000 0.966 215 V HN 0.997 nan 8.190 nan 0.000 0.428 216 A N 0.619 123.397 122.820 -0.069 0.000 2.488 216 A HA 0.549 4.870 4.320 0.001 0.000 0.249 216 A C 1.529 179.037 177.584 -0.126 0.000 1.083 216 A CA 0.565 52.548 52.037 -0.090 0.000 0.768 216 A CB 0.446 19.390 19.000 -0.094 0.000 1.017 216 A HN 0.732 nan 8.150 nan 0.000 0.496 217 K N 1.497 121.825 120.400 -0.120 0.000 2.288 217 K HA 0.168 4.488 4.320 0.001 0.000 0.201 217 K C 0.992 177.477 176.600 -0.191 0.000 1.048 217 K CA 1.814 58.010 56.287 -0.153 0.000 0.956 217 K CB -0.661 31.788 32.500 -0.086 0.000 0.746 217 K HN 1.430 nan 8.250 nan 0.000 0.461 218 T N -4.306 110.145 114.554 -0.170 0.000 2.901 218 T HA 0.592 4.942 4.350 0.001 0.000 0.293 218 T C 0.813 175.402 174.700 -0.185 0.000 1.084 218 T CA -0.691 61.306 62.100 -0.172 0.000 1.008 218 T CB 1.602 70.387 68.868 -0.139 0.000 1.170 218 T HN -0.017 nan 8.240 nan 0.000 0.509 219 L N 0.949 122.085 121.223 -0.146 0.000 2.307 219 L HA 0.243 4.583 4.340 0.001 0.000 0.211 219 L C 3.027 179.830 176.870 -0.112 0.000 1.099 219 L CA 0.761 55.524 54.840 -0.128 0.000 0.816 219 L CB -0.692 41.304 42.059 -0.106 0.000 0.952 219 L HN 0.934 nan 8.230 nan 0.000 0.455 220 A N 0.753 123.496 122.820 -0.128 0.000 2.019 220 A HA -0.232 4.088 4.320 0.001 0.000 0.219 220 A C 2.231 179.582 177.584 -0.388 0.000 1.164 220 A CA 1.542 53.513 52.037 -0.110 0.000 0.644 220 A CB -0.459 18.556 19.000 0.025 0.000 0.805 220 A HN 0.634 nan 8.150 nan 0.000 0.449 221 Q N -0.166 119.162 119.800 -0.787 0.000 2.436 221 Q HA -0.072 4.268 4.340 0.001 0.000 0.209 221 Q C 1.319 177.094 176.000 -0.375 0.000 0.965 221 Q CA 1.348 56.450 55.803 -1.168 0.000 0.910 221 Q CB -0.333 27.776 28.738 -1.049 0.000 0.980 221 Q HN 0.607 nan 8.270 nan 0.000 0.491 222 K N 0.529 120.839 120.400 -0.150 0.000 2.442 222 K HA 0.013 4.333 4.320 0.001 0.000 0.198 222 K C 1.896 178.565 176.600 0.114 0.000 1.042 222 K CA 0.735 57.070 56.287 0.079 0.000 0.958 222 K CB 0.001 32.627 32.500 0.209 0.000 0.766 222 K HN 0.337 nan 8.250 nan 0.000 0.474 223 A N 0.927 123.773 122.820 0.043 0.000 2.067 223 A HA -0.069 4.251 4.320 0.001 0.000 0.219 223 A C 2.181 179.815 177.584 0.083 0.000 1.158 223 A CA 0.861 52.930 52.037 0.055 0.000 0.661 223 A CB -0.333 18.720 19.000 0.090 0.000 0.801 223 A HN 0.063 nan 8.150 nan 0.000 0.452 224 V N -0.186 119.787 119.914 0.098 0.000 2.490 224 V HA -0.265 3.856 4.120 0.001 0.000 0.250 224 V C 2.979 179.121 176.094 0.080 0.000 1.061 224 V CA 1.700 64.071 62.300 0.119 0.000 1.064 224 V CB -1.053 30.855 31.823 0.140 0.000 0.670 224 V HN 0.615 nan 8.190 nan 0.000 0.461 225 A N -0.116 122.755 122.820 0.084 0.000 1.972 225 A HA -0.059 4.262 4.320 0.001 0.000 0.219 225 A C 2.204 179.821 177.584 0.055 0.000 1.169 225 A CA 1.981 54.063 52.037 0.075 0.000 0.635 225 A CB -0.429 18.653 19.000 0.137 0.000 0.810 225 A HN 0.607 nan 8.150 nan 0.000 0.446 226 A N -2.087 120.763 122.820 0.050 0.000 2.308 226 A HA 0.446 4.767 4.320 0.001 0.000 0.217 226 A C 1.680 179.274 177.584 0.016 0.000 1.216 226 A CA 1.059 53.107 52.037 0.019 0.000 0.864 226 A CB -0.749 18.243 19.000 -0.014 0.000 0.902 226 A HN 1.853 nan 8.150 nan 0.000 0.499 227 G N 0.286 109.106 108.800 0.033 0.000 2.198 227 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 227 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 227 G C 0.185 175.106 174.900 0.035 0.000 1.025 227 G CA 0.686 45.807 45.100 0.034 0.000 0.769 227 G HN 1.405 nan 8.290 nan 0.000 0.507 228 I N -2.811 117.786 120.570 0.045 0.000 2.707 228 I HA 0.830 5.000 4.170 0.001 0.000 0.309 228 I C -2.158 174.005 176.117 0.077 0.000 1.001 228 I CA -3.315 58.015 61.300 0.050 0.000 1.129 228 I CB 1.555 39.585 38.000 0.050 0.000 1.308 228 I HN -0.134 nan 8.210 nan 0.000 0.466 229 P HA 0.312 nan 4.420 nan 0.000 0.269 229 P C -0.480 176.899 177.300 0.132 0.000 1.215 229 P CA -0.155 62.993 63.100 0.081 0.000 0.780 229 P CB 0.666 32.383 31.700 0.028 0.000 0.898 230 G N 1.221 110.155 108.800 0.222 0.000 2.662 230 G HA2 0.687 4.647 3.960 0.001 0.000 0.302 230 G HA3 0.687 4.647 3.960 0.001 0.000 0.302 230 G C -1.379 173.697 174.900 0.293 0.000 1.389 230 G CA -0.567 44.702 45.100 0.281 0.000 0.998 230 G HN 0.365 nan 8.290 nan 0.000 0.502 231 I N 0.799 121.482 120.570 0.188 0.000 2.498 231 I HA 0.400 4.571 4.170 0.001 0.000 0.290 231 I C -0.237 175.981 176.117 0.169 0.000 1.032 231 I CA -0.809 60.578 61.300 0.145 0.000 1.073 231 I CB 2.531 40.542 38.000 0.019 0.000 1.251 231 I HN 0.384 nan 8.210 nan 0.000 0.426 232 Q N 5.648 125.568 119.800 0.199 0.000 2.271 232 Q HA 0.646 4.986 4.340 0.001 0.000 0.258 232 Q C -1.224 174.890 176.000 0.190 0.000 0.936 232 Q CA -0.661 55.243 55.803 0.168 0.000 0.909 232 Q CB 2.195 31.029 28.738 0.160 0.000 1.253 232 Q HN 0.654 nan 8.270 nan 0.000 0.440 233 V N 0.628 120.646 119.914 0.173 0.000 2.823 233 V HA 0.426 4.547 4.120 0.001 0.000 0.312 233 V C -0.590 175.577 176.094 0.121 0.000 1.072 233 V CA -1.160 61.264 62.300 0.207 0.000 0.937 233 V CB 1.884 33.868 31.823 0.268 0.000 1.013 233 V HN 0.803 nan 8.190 nan 0.000 0.430 234 D N 2.882 123.328 120.400 0.077 0.000 2.412 234 D HA 0.255 4.896 4.640 0.001 0.000 0.257 234 D C 1.184 177.506 176.300 0.037 0.000 1.217 234 D CA 1.075 55.096 54.000 0.035 0.000 0.897 234 D CB 1.458 42.250 40.800 -0.014 0.000 1.132 234 D HN 0.942 nan 8.370 nan 0.000 0.493 235 G N 3.510 112.335 108.800 0.042 0.000 2.985 235 G HA2 -0.065 3.896 3.960 0.001 0.000 0.209 235 G HA3 -0.065 3.896 3.960 0.001 0.000 0.209 235 G C 1.105 176.013 174.900 0.014 0.000 1.165 235 G CA -0.086 45.038 45.100 0.041 0.000 0.776 235 G HN 0.463 nan 8.290 nan 0.000 0.541 236 M N 0.787 120.389 119.600 0.003 0.000 2.431 236 M HA 0.216 4.697 4.480 0.001 0.000 0.237 236 M C -0.347 175.930 176.300 -0.038 0.000 1.130 236 M CA 0.081 55.372 55.300 -0.014 0.000 1.002 236 M CB 0.213 32.812 32.600 -0.003 0.000 1.524 236 M HN 0.006 nan 8.290 nan 0.000 0.482 237 D N 1.441 121.813 120.400 -0.046 0.000 2.464 237 D HA 0.293 4.934 4.640 0.001 0.000 0.243 237 D C -2.079 174.158 176.300 -0.105 0.000 1.104 237 D CA -1.917 52.038 54.000 -0.075 0.000 0.883 237 D CB 2.075 42.825 40.800 -0.083 0.000 1.050 237 D HN -0.099 nan 8.370 nan 0.000 0.524 238 P HA -0.104 nan 4.420 nan 0.000 0.217 238 P C 1.592 178.773 177.300 -0.200 0.000 1.148 238 P CA 0.899 63.798 63.100 -0.336 0.000 0.828 238 P CB 0.421 31.606 31.700 -0.857 0.000 0.783 239 L N -1.698 119.439 121.223 -0.144 0.000 2.131 239 L HA -0.052 4.288 4.340 0.001 0.000 0.206 239 L C 2.464 179.376 176.870 0.070 0.000 1.087 239 L CA 1.223 56.038 54.840 -0.041 0.000 0.767 239 L CB -1.075 40.918 42.059 -0.110 0.000 0.917 239 L HN -0.058 nan 8.230 nan 0.000 0.441 240 A N 0.099 122.915 122.820 -0.007 0.000 1.845 240 A HA -0.155 4.166 4.320 0.001 0.000 0.215 240 A C 2.322 180.072 177.584 0.277 0.000 1.195 240 A CA 1.773 53.853 52.037 0.071 0.000 0.616 240 A CB -0.949 17.962 19.000 -0.148 0.000 0.832 240 A HN 0.130 nan 8.150 nan 0.000 0.443 241 V N -1.109 118.897 119.914 0.154 0.000 2.278 241 V HA -0.350 3.770 4.120 0.001 0.000 0.251 241 V C 2.406 178.592 176.094 0.152 0.000 1.062 241 V CA 2.480 64.865 62.300 0.142 0.000 1.038 241 V CB -1.143 30.732 31.823 0.087 0.000 0.646 241 V HN 0.713 nan 8.190 nan 0.000 0.447 242 Y N 1.144 121.476 120.300 0.053 0.000 2.128 242 Y HA -0.229 4.321 4.550 0.001 0.000 0.284 242 Y C 2.351 178.300 175.900 0.082 0.000 1.154 242 Y CA 1.854 59.993 58.100 0.065 0.000 1.149 242 Y CB -0.464 38.029 38.460 0.055 0.000 0.976 242 Y HN 0.153 nan 8.280 nan 0.000 0.505 243 A N 0.348 123.305 122.820 0.227 0.000 1.897 243 A HA -0.009 4.311 4.320 0.001 0.000 0.215 243 A C 2.398 179.971 177.584 -0.018 0.000 1.181 243 A CA 1.466 53.590 52.037 0.144 0.000 0.620 243 A CB -1.446 17.752 19.000 0.331 0.000 0.821 243 A HN 0.605 nan 8.150 nan 0.000 0.443 244 A N -0.309 122.526 122.820 0.024 0.000 1.865 244 A HA -0.073 4.247 4.320 0.001 0.000 0.217 244 A C 2.223 179.738 177.584 -0.115 0.000 1.191 244 A CA 2.062 54.042 52.037 -0.094 0.000 0.623 244 A CB -1.035 17.963 19.000 -0.003 0.000 0.826 244 A HN 0.435 nan 8.150 nan 0.000 0.444 245 V N 0.052 119.898 119.914 -0.114 0.000 2.358 245 V HA -0.203 3.918 4.120 0.001 0.000 0.246 245 V C 2.530 178.489 176.094 -0.225 0.000 1.047 245 V CA 2.328 64.533 62.300 -0.158 0.000 1.035 245 V CB -0.662 31.081 31.823 -0.134 0.000 0.658 245 V HN 0.594 nan 8.190 nan 0.000 0.452 246 K N 1.293 121.494 120.400 -0.331 0.000 2.063 246 K HA -0.118 4.202 4.320 0.001 0.000 0.208 246 K C 2.081 178.565 176.600 -0.194 0.000 1.048 246 K CA 1.803 57.887 56.287 -0.339 0.000 0.928 246 K CB -0.779 31.428 32.500 -0.488 0.000 0.713 246 K HN 0.389 nan 8.250 nan 0.000 0.442 247 A N 0.452 123.176 122.820 -0.161 0.000 1.877 247 A HA -0.069 4.252 4.320 0.001 0.000 0.216 247 A C 2.387 179.902 177.584 -0.115 0.000 1.186 247 A CA 2.149 54.112 52.037 -0.124 0.000 0.620 247 A CB -1.150 17.768 19.000 -0.136 0.000 0.822 247 A HN 0.420 nan 8.150 nan 0.000 0.443 248 A N -0.399 122.346 122.820 -0.125 0.000 1.877 248 A HA -0.187 4.134 4.320 0.001 0.000 0.216 248 A C 2.257 179.770 177.584 -0.118 0.000 1.186 248 A CA 1.825 53.794 52.037 -0.113 0.000 0.620 248 A CB -0.554 18.375 19.000 -0.118 0.000 0.822 248 A HN 0.559 nan 8.150 nan 0.000 0.443 249 R N -0.574 119.844 120.500 -0.136 0.000 2.096 249 R HA -0.229 4.112 4.340 0.001 0.000 0.240 249 R C 2.133 178.373 176.300 -0.100 0.000 1.139 249 R CA 2.057 58.080 56.100 -0.129 0.000 0.952 249 R CB -0.268 29.944 30.300 -0.146 0.000 0.854 249 R HN 0.527 nan 8.270 nan 0.000 0.436 250 E N 0.080 120.223 120.200 -0.094 0.000 2.051 250 E HA -0.197 4.154 4.350 0.001 0.000 0.192 250 E C 2.014 178.578 176.600 -0.060 0.000 0.991 250 E CA 1.510 57.867 56.400 -0.071 0.000 0.799 250 E CB -0.110 29.551 29.700 -0.064 0.000 0.748 250 E HN 0.269 nan 8.360 nan 0.000 0.449 251 R N -0.061 120.400 120.500 -0.065 0.000 2.083 251 R HA -0.144 4.197 4.340 0.001 0.000 0.237 251 R C 2.141 178.411 176.300 -0.050 0.000 1.137 251 R CA 1.596 57.664 56.100 -0.053 0.000 0.951 251 R CB -0.385 29.882 30.300 -0.055 0.000 0.851 251 R HN 0.197 nan 8.270 nan 0.000 0.434 252 A N 1.647 124.429 122.820 -0.064 0.000 1.858 252 A HA -0.117 4.203 4.320 0.001 0.000 0.216 252 A C 2.185 179.737 177.584 -0.054 0.000 1.190 252 A CA 1.412 53.411 52.037 -0.064 0.000 0.617 252 A CB -0.506 18.438 19.000 -0.094 0.000 0.827 252 A HN 0.358 nan 8.150 nan 0.000 0.443 253 I N 0.438 120.974 120.570 -0.057 0.000 2.530 253 I HA -0.191 3.979 4.170 0.001 0.000 0.257 253 I C 1.296 177.392 176.117 -0.035 0.000 1.179 253 I CA 1.376 62.648 61.300 -0.046 0.000 1.440 253 I CB -1.242 36.729 38.000 -0.048 0.000 1.087 253 I HN 0.297 nan 8.210 nan 0.000 0.440 254 N N 0.642 119.321 118.700 -0.035 0.000 2.412 254 N HA 0.048 4.788 4.740 0.001 0.000 0.184 254 N C 1.369 176.866 175.510 -0.021 0.000 1.101 254 N CA 0.990 54.024 53.050 -0.027 0.000 0.881 254 N CB 0.395 38.865 38.487 -0.028 0.000 0.969 254 N HN 0.449 nan 8.380 nan 0.000 0.459 255 G N 0.202 108.989 108.800 -0.021 0.000 2.144 255 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 255 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 255 G C 0.478 175.372 174.900 -0.010 0.000 0.988 255 G CA 0.017 45.109 45.100 -0.013 0.000 0.659 255 G HN 0.426 nan 8.290 nan 0.000 0.522 256 E N 0.098 120.289 120.200 -0.015 0.000 2.481 256 E HA 0.431 4.782 4.350 0.001 0.000 0.198 256 E C 1.433 178.029 176.600 -0.007 0.000 1.027 256 E CA 0.333 56.725 56.400 -0.012 0.000 0.900 256 E CB 0.689 30.378 29.700 -0.019 0.000 0.993 256 E HN 1.498 nan 8.360 nan 0.000 0.482 257 G N 2.523 111.320 108.800 -0.006 0.000 2.660 257 G HA2 -0.180 3.781 3.960 0.001 0.000 0.247 257 G HA3 -0.180 3.781 3.960 0.001 0.000 0.247 257 G C -2.850 172.051 174.900 0.002 0.000 1.328 257 G CA -0.860 44.246 45.100 0.009 0.000 0.884 257 G HN -0.047 nan 8.290 nan 0.000 0.531 258 P HA 0.526 nan 4.420 nan 0.000 0.276 258 P C -0.408 176.926 177.300 0.056 0.000 1.261 258 P CA 0.136 63.263 63.100 0.044 0.000 0.800 258 P CB 1.273 33.097 31.700 0.206 0.000 1.066 259 T N 0.733 115.319 114.554 0.053 0.000 2.952 259 T HA 0.427 4.777 4.350 0.001 0.000 0.305 259 T C -0.738 174.034 174.700 0.121 0.000 1.064 259 T CA -0.387 61.748 62.100 0.058 0.000 1.008 259 T CB 1.139 70.001 68.868 -0.011 0.000 1.078 259 T HN 0.277 nan 8.240 nan 0.000 0.459 260 L N 3.664 124.967 121.223 0.134 0.000 2.295 260 L HA 0.731 5.072 4.340 0.001 0.000 0.285 260 L C -1.340 175.601 176.870 0.118 0.000 1.035 260 L CA -0.414 54.521 54.840 0.158 0.000 0.806 260 L CB 0.498 42.639 42.059 0.135 0.000 1.214 260 L HN 0.645 nan 8.230 nan 0.000 0.426 261 I N 4.819 125.454 120.570 0.109 0.000 2.410 261 I HA 0.363 4.534 4.170 0.001 0.000 0.286 261 I C -0.385 175.799 176.117 0.113 0.000 1.009 261 I CA -0.447 60.905 61.300 0.088 0.000 1.111 261 I CB 1.672 39.695 38.000 0.039 0.000 1.262 261 I HN 0.613 nan 8.210 nan 0.000 0.443 262 E N 5.446 125.713 120.200 0.112 0.000 2.174 262 E HA 0.322 4.672 4.350 0.001 0.000 0.282 262 E C -0.678 175.982 176.600 0.100 0.000 0.992 262 E CA -0.443 56.017 56.400 0.101 0.000 0.803 262 E CB 1.319 31.062 29.700 0.072 0.000 1.090 262 E HN 0.626 nan 8.360 nan 0.000 0.396 263 T N 2.382 116.995 114.554 0.098 0.000 2.771 263 T HA 0.428 4.779 4.350 0.001 0.000 0.281 263 T C -0.017 174.729 174.700 0.076 0.000 0.982 263 T CA -0.843 61.313 62.100 0.094 0.000 0.978 263 T CB 0.574 69.502 68.868 0.101 0.000 0.930 263 T HN 0.343 nan 8.240 nan 0.000 0.447 264 L N 4.617 125.882 121.223 0.071 0.000 2.255 264 L HA 0.570 4.910 4.340 0.001 0.000 0.289 264 L C 0.330 177.235 176.870 0.058 0.000 1.046 264 L CA -0.739 54.140 54.840 0.066 0.000 0.816 264 L CB 0.102 42.202 42.059 0.068 0.000 1.197 264 L HN 0.987 nan 8.230 nan 0.000 0.427 293 K N 0.985 121.395 120.400 0.017 0.000 2.217 293 K HA 0.025 4.346 4.320 0.001 0.000 0.202 293 K C 0.825 177.433 176.600 0.014 0.000 1.051 293 K CA 0.849 57.145 56.287 0.016 0.000 0.952 293 K CB -0.489 32.021 32.500 0.016 0.000 0.736 293 K HN 0.596 nan 8.250 nan 0.000 0.453 294 D N 0.856 121.266 120.400 0.016 0.000 2.772 294 D HA -0.064 4.576 4.640 0.001 0.000 0.227 294 D C -1.397 174.909 176.300 0.010 0.000 1.114 294 D CA -1.075 52.934 54.000 0.014 0.000 0.832 294 D CB 1.281 42.093 40.800 0.020 0.000 1.154 294 D HN 0.160 nan 8.370 nan 0.000 0.514 295 P HA -0.148 nan 4.420 nan 0.000 0.218 295 P C 1.949 179.243 177.300 -0.009 0.000 1.148 295 P CA 0.756 63.842 63.100 -0.023 0.000 0.822 295 P CB 0.265 31.929 31.700 -0.061 0.000 0.784 296 L N -0.907 120.312 121.223 -0.006 0.000 2.083 296 L HA -0.123 4.217 4.340 0.001 0.000 0.209 296 L C 2.726 179.615 176.870 0.032 0.000 1.083 296 L CA 1.185 56.026 54.840 0.003 0.000 0.752 296 L CB -1.029 41.035 42.059 0.010 0.000 0.899 296 L HN -0.144 nan 8.230 nan 0.000 0.433 297 V N 0.668 120.604 119.914 0.037 0.000 2.261 297 V HA -0.296 3.824 4.120 0.001 0.000 0.246 297 V C 2.733 178.858 176.094 0.052 0.000 1.047 297 V CA 2.342 64.668 62.300 0.043 0.000 1.015 297 V CB -0.713 31.132 31.823 0.037 0.000 0.642 297 V HN 0.594 nan 8.190 nan 0.000 0.446 298 R N -0.793 119.743 120.500 0.059 0.000 2.115 298 R HA -0.140 4.201 4.340 0.001 0.000 0.226 298 R C 2.236 178.605 176.300 0.115 0.000 1.100 298 R CA 1.851 57.995 56.100 0.073 0.000 0.980 298 R CB -0.630 29.703 30.300 0.055 0.000 0.875 298 R HN 0.409 nan 8.270 nan 0.000 0.445 299 F N 1.920 121.835 119.950 -0.059 0.000 2.293 299 F HA 0.132 4.659 4.527 0.001 0.000 0.297 299 F C 2.702 178.471 175.800 -0.052 0.000 1.089 299 F CA 0.850 58.805 58.000 -0.074 0.000 1.377 299 F CB -0.111 38.779 39.000 -0.184 0.000 1.051 299 F HN -0.093 nan 8.300 nan 0.000 0.511 300 R N 0.551 121.034 120.500 -0.029 0.000 2.073 300 R HA -0.162 4.179 4.340 0.001 0.000 0.234 300 R C 2.226 178.520 176.300 -0.010 0.000 1.134 300 R CA 1.638 57.687 56.100 -0.086 0.000 0.952 300 R CB -0.166 30.139 30.300 0.008 0.000 0.850 300 R HN 0.190 nan 8.270 nan 0.000 0.433 301 K N -0.395 120.017 120.400 0.021 0.000 2.063 301 K HA -0.200 4.121 4.320 0.001 0.000 0.208 301 K C 1.943 178.539 176.600 -0.007 0.000 1.048 301 K CA 1.726 58.026 56.287 0.022 0.000 0.928 301 K CB -0.325 32.199 32.500 0.038 0.000 0.713 301 K HN 0.176 nan 8.250 nan 0.000 0.442 302 F N 1.771 121.612 119.950 -0.180 0.000 2.102 302 F HA -0.165 4.362 4.527 0.001 0.000 0.298 302 F C 1.760 177.397 175.800 -0.271 0.000 1.105 302 F CA 1.310 59.164 58.000 -0.243 0.000 1.239 302 F CB -0.153 38.635 39.000 -0.354 0.000 0.991 302 F HN -0.116 nan 8.300 nan 0.000 0.474 303 L N 0.007 121.013 121.223 -0.362 0.000 2.072 303 L HA -0.139 4.202 4.340 0.001 0.000 0.205 303 L C 2.371 179.131 176.870 -0.183 0.000 1.079 303 L CA 1.470 56.098 54.840 -0.353 0.000 0.752 303 L CB -0.773 41.158 42.059 -0.213 0.000 0.906 303 L HN 0.149 nan 8.230 nan 0.000 0.436 304 E N 0.186 120.346 120.200 -0.068 0.000 2.204 304 E HA -0.160 4.191 4.350 0.001 0.000 0.194 304 E C 2.141 178.698 176.600 -0.072 0.000 0.989 304 E CA 0.899 57.294 56.400 -0.008 0.000 0.824 304 E CB -0.032 29.701 29.700 0.055 0.000 0.756 304 E HN 0.469 nan 8.360 nan 0.000 0.477 305 A N 0.903 123.642 122.820 -0.135 0.000 2.119 305 A HA -0.088 4.233 4.320 0.001 0.000 0.216 305 A C 1.650 179.126 177.584 -0.180 0.000 1.152 305 A CA 0.836 52.788 52.037 -0.142 0.000 0.708 305 A CB 0.061 18.974 19.000 -0.144 0.000 0.805 305 A HN 0.004 nan 8.150 nan 0.000 0.460 306 K N -1.174 119.078 120.400 -0.247 0.000 2.358 306 K HA 0.295 4.616 4.320 0.001 0.000 0.200 306 K C 0.635 177.150 176.600 -0.140 0.000 1.030 306 K CA 0.360 56.507 56.287 -0.233 0.000 1.097 306 K CB 0.391 32.668 32.500 -0.372 0.000 0.862 306 K HN 0.497 nan 8.250 nan 0.000 0.534 307 G N 2.038 110.777 108.800 -0.102 0.000 2.351 307 G HA2 -0.234 3.727 3.960 0.001 0.000 0.297 307 G HA3 -0.234 3.727 3.960 0.001 0.000 0.297 307 G C 0.209 175.092 174.900 -0.030 0.000 1.054 307 G CA 0.020 45.089 45.100 -0.052 0.000 1.123 307 G HN 0.316 nan 8.290 nan 0.000 0.512 308 L N -1.879 119.344 121.223 0.000 0.000 3.217 308 L HA 0.412 4.753 4.340 0.001 0.000 0.288 308 L C 0.769 177.773 176.870 0.223 0.000 1.202 308 L CA -0.515 54.362 54.840 0.061 0.000 1.027 308 L CB 0.528 42.594 42.059 0.011 0.000 1.427 308 L HN 0.480 nan 8.230 nan 0.000 0.600 309 W N 1.101 122.362 121.300 -0.064 0.000 3.033 309 W HA 0.557 5.217 4.660 0.001 0.000 0.336 309 W C -0.857 175.646 176.519 -0.027 0.000 1.173 309 W CA -0.448 56.876 57.345 -0.034 0.000 1.185 309 W CB 2.380 31.820 29.460 -0.032 0.000 1.425 309 W HN -0.086 nan 8.180 nan 0.000 0.536 310 S N 1.018 116.314 115.700 -0.673 0.000 2.607 310 S HA 0.303 4.774 4.470 0.001 0.000 0.273 310 S C -0.028 174.258 174.600 -0.525 0.000 1.148 310 S CA -0.687 57.255 58.200 -0.430 0.000 0.833 310 S CB 2.281 65.302 63.200 -0.299 0.000 1.130 310 S HN 0.611 nan 8.310 nan 0.000 0.470 311 E N 0.357 120.415 120.200 -0.238 0.000 2.274 311 E HA -0.093 4.258 4.350 0.001 0.000 0.194 311 E C 1.059 177.555 176.600 -0.173 0.000 0.996 311 E CA 1.084 57.393 56.400 -0.151 0.000 0.840 311 E CB -0.057 29.607 29.700 -0.061 0.000 0.772 311 E HN 0.670 nan 8.360 nan 0.000 0.491 312 E N 1.148 121.226 120.200 -0.204 0.000 2.016 312 E HA -0.140 4.211 4.350 0.001 0.000 0.190 312 E C 1.839 178.298 176.600 -0.234 0.000 0.985 312 E CA 0.827 57.123 56.400 -0.173 0.000 0.802 312 E CB -0.046 29.568 29.700 -0.144 0.000 0.762 312 E HN 0.180 nan 8.360 nan 0.000 0.448 313 E N 0.331 120.293 120.200 -0.397 0.000 2.085 313 E HA -0.274 4.076 4.350 0.001 0.000 0.194 313 E C 2.097 178.395 176.600 -0.504 0.000 0.994 313 E CA 1.285 57.371 56.400 -0.523 0.000 0.801 313 E CB 0.007 29.195 29.700 -0.853 0.000 0.743 313 E HN 0.256 nan 8.360 nan 0.000 0.453 314 E N 0.834 120.698 120.200 -0.560 0.000 2.051 314 E HA -0.236 4.114 4.350 0.001 0.000 0.192 314 E C 1.895 178.515 176.600 0.034 0.000 0.991 314 E CA 1.573 57.948 56.400 -0.042 0.000 0.799 314 E CB -0.106 29.681 29.700 0.144 0.000 0.748 314 E HN 0.085 nan 8.360 nan 0.000 0.449 315 N N 0.202 118.881 118.700 -0.033 0.000 2.104 315 N HA -0.198 4.542 4.740 0.001 0.000 0.190 315 N C 1.589 177.100 175.510 0.002 0.000 1.024 315 N CA 1.804 54.849 53.050 -0.008 0.000 0.853 315 N CB -0.155 38.315 38.487 -0.028 0.000 1.008 315 N HN 0.133 nan 8.380 nan 0.000 0.424 316 N N -0.161 118.526 118.700 -0.022 0.000 2.069 316 N HA -0.127 4.613 4.740 0.001 0.000 0.191 316 N C 1.677 177.224 175.510 0.061 0.000 1.031 316 N CA 1.385 54.438 53.050 0.005 0.000 0.852 316 N CB -0.635 37.839 38.487 -0.021 0.000 1.018 316 N HN 0.132 nan 8.380 nan 0.000 0.423 317 V N 1.497 121.473 119.914 0.103 0.000 2.343 317 V HA -0.183 3.938 4.120 0.001 0.000 0.247 317 V C 2.231 178.403 176.094 0.130 0.000 1.051 317 V CA 1.243 63.657 62.300 0.191 0.000 1.036 317 V CB -0.492 31.513 31.823 0.303 0.000 0.654 317 V HN 0.255 nan 8.190 nan 0.000 0.451 318 I N 0.656 121.278 120.570 0.086 0.000 2.179 318 I HA -0.208 3.963 4.170 0.001 0.000 0.242 318 I C 3.004 179.116 176.117 -0.008 0.000 1.088 318 I CA 1.888 63.205 61.300 0.029 0.000 1.357 318 I CB -0.807 37.215 38.000 0.037 0.000 1.051 318 I HN 0.467 nan 8.210 nan 0.000 0.409 319 E N 0.819 121.025 120.200 0.011 0.000 2.150 319 E HA -0.278 4.072 4.350 0.001 0.000 0.193 319 E C 2.047 178.652 176.600 0.009 0.000 0.985 319 E CA 1.352 57.754 56.400 0.004 0.000 0.814 319 E CB -0.740 28.965 29.700 0.009 0.000 0.752 319 E HN 0.651 nan 8.360 nan 0.000 0.466 320 Q N -0.410 119.412 119.800 0.038 0.000 1.993 320 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 320 Q C 2.553 178.574 176.000 0.035 0.000 0.984 320 Q CA 1.710 57.558 55.803 0.076 0.000 0.837 320 Q CB -0.397 28.432 28.738 0.152 0.000 0.902 320 Q HN 0.522 nan 8.270 nan 0.000 0.423 321 A N 1.700 124.457 122.820 -0.104 0.000 1.869 321 A HA -0.276 4.044 4.320 0.001 0.000 0.218 321 A C 2.054 179.496 177.584 -0.236 0.000 1.203 321 A CA 2.226 53.951 52.037 -0.521 0.000 0.638 321 A CB -0.726 17.761 19.000 -0.855 0.000 0.831 321 A HN 0.449 nan 8.150 nan 0.000 0.450 322 K N -1.035 119.282 120.400 -0.138 0.000 2.218 322 K HA -0.214 4.106 4.320 0.001 0.000 0.205 322 K C 2.048 178.632 176.600 -0.028 0.000 1.046 322 K CA 1.605 57.849 56.287 -0.071 0.000 0.933 322 K CB -0.068 32.403 32.500 -0.048 0.000 0.728 322 K HN 0.588 nan 8.250 nan 0.000 0.454 323 E N 1.361 121.555 120.200 -0.010 0.000 2.086 323 E HA -0.102 4.249 4.350 0.001 0.000 0.190 323 E C 1.519 178.141 176.600 0.037 0.000 0.975 323 E CA 1.248 57.657 56.400 0.015 0.000 0.813 323 E CB 0.151 29.866 29.700 0.024 0.000 0.768 323 E HN 0.240 nan 8.360 nan 0.000 0.457 324 E N -0.037 120.196 120.200 0.055 0.000 2.106 324 E HA -0.095 4.256 4.350 0.001 0.000 0.192 324 E C 2.138 178.799 176.600 0.102 0.000 0.984 324 E CA 1.098 57.550 56.400 0.088 0.000 0.806 324 E CB -0.100 29.695 29.700 0.158 0.000 0.750 324 E HN 0.327 nan 8.360 nan 0.000 0.458 325 I N 1.175 121.807 120.570 0.104 0.000 2.179 325 I HA -0.308 3.862 4.170 0.001 0.000 0.242 325 I C 2.407 178.635 176.117 0.184 0.000 1.088 325 I CA 1.179 62.604 61.300 0.208 0.000 1.357 325 I CB -0.219 37.867 38.000 0.142 0.000 1.051 325 I HN 0.030 nan 8.210 nan 0.000 0.409 326 K N 0.381 120.827 120.400 0.077 0.000 2.044 326 K HA -0.233 4.087 4.320 0.001 0.000 0.210 326 K C 2.162 178.797 176.600 0.059 0.000 1.049 326 K CA 1.539 57.852 56.287 0.043 0.000 0.927 326 K CB -0.119 32.390 32.500 0.015 0.000 0.713 326 K HN 0.250 nan 8.250 nan 0.000 0.443 327 E N 0.175 120.412 120.200 0.061 0.000 2.047 327 E HA -0.146 4.204 4.350 0.001 0.000 0.191 327 E C 2.012 178.657 176.600 0.075 0.000 0.987 327 E CA 1.122 57.549 56.400 0.045 0.000 0.799 327 E CB -0.244 29.470 29.700 0.024 0.000 0.752 327 E HN 0.301 nan 8.360 nan 0.000 0.449 328 A N 1.393 124.297 122.820 0.139 0.000 1.948 328 A HA -0.199 4.121 4.320 0.001 0.000 0.220 328 A C 2.332 180.130 177.584 0.356 0.000 1.177 328 A CA 1.293 53.463 52.037 0.221 0.000 0.636 328 A CB -0.690 18.403 19.000 0.154 0.000 0.815 328 A HN 0.212 nan 8.150 nan 0.000 0.449 329 I N -1.001 119.771 120.570 0.338 0.000 2.202 329 I HA -0.247 3.924 4.170 0.001 0.000 0.242 329 I C 2.588 178.760 176.117 0.092 0.000 1.091 329 I CA 1.857 63.265 61.300 0.180 0.000 1.368 329 I CB -0.300 37.698 38.000 -0.003 0.000 1.058 329 I HN 0.404 nan 8.210 nan 0.000 0.410 330 K N 1.115 121.549 120.400 0.056 0.000 2.103 330 K HA -0.267 4.054 4.320 0.001 0.000 0.207 330 K C 2.181 178.785 176.600 0.007 0.000 1.048 330 K CA 1.662 57.959 56.287 0.017 0.000 0.930 330 K CB -0.006 32.495 32.500 0.001 0.000 0.716 330 K HN 0.099 nan 8.250 nan 0.000 0.444 331 K N -0.321 120.082 120.400 0.004 0.000 2.097 331 K HA -0.069 4.251 4.320 0.001 0.000 0.205 331 K C 1.935 178.561 176.600 0.043 0.000 1.050 331 K CA 1.029 57.272 56.287 -0.074 0.000 0.938 331 K CB -0.075 32.267 32.500 -0.264 0.000 0.718 331 K HN 0.218 nan 8.250 nan 0.000 0.442 332 A N 1.574 124.498 122.820 0.174 0.000 1.877 332 A HA -0.197 4.123 4.320 0.001 0.000 0.216 332 A C 1.525 179.146 177.584 0.061 0.000 1.186 332 A CA 2.100 54.247 52.037 0.184 0.000 0.620 332 A CB -0.565 18.572 19.000 0.228 0.000 0.822 332 A HN 0.321 nan 8.150 nan 0.000 0.443 333 D N -0.176 120.248 120.400 0.040 0.000 2.178 333 D HA -0.093 4.548 4.640 0.001 0.000 0.202 333 D C 1.636 177.934 176.300 -0.003 0.000 0.974 333 D CA 1.200 55.206 54.000 0.011 0.000 0.841 333 D CB -0.380 40.421 40.800 0.003 0.000 0.953 333 D HN 0.659 nan 8.370 nan 0.000 0.478 334 E N -0.089 120.105 120.200 -0.010 0.000 2.482 334 E HA 0.003 4.354 4.350 0.001 0.000 0.196 334 E C 0.018 176.597 176.600 -0.035 0.000 1.047 334 E CA 0.297 56.682 56.400 -0.025 0.000 0.869 334 E CB 0.167 29.842 29.700 -0.041 0.000 0.836 334 E HN 0.114 nan 8.360 nan 0.000 0.520 335 T N 3.203 117.730 114.554 -0.045 0.000 2.870 335 T HA 0.151 4.502 4.350 0.001 0.000 0.300 335 T C -2.194 172.475 174.700 -0.053 0.000 0.989 335 T CA -1.270 60.770 62.100 -0.099 0.000 1.139 335 T CB 0.808 69.541 68.868 -0.225 0.000 0.920 335 T HN -0.051 nan 8.240 nan 0.000 0.537 336 P HA 0.339 nan 4.420 nan 0.000 0.269 336 P C 0.044 177.439 177.300 0.159 0.000 1.209 336 P CA -0.355 62.777 63.100 0.053 0.000 0.776 336 P CB 0.249 31.977 31.700 0.047 0.000 0.876 337 K N 2.163 122.643 120.400 0.134 0.000 2.319 337 K HA 0.074 4.394 4.320 0.001 0.000 0.265 337 K C 0.406 177.087 176.600 0.135 0.000 1.000 337 K CA -0.071 56.307 56.287 0.153 0.000 0.943 337 K CB -0.607 31.946 32.500 0.089 0.000 0.950 337 K HN 0.586 nan 8.250 nan 0.000 0.485 338 Q N 0.854 120.695 119.800 0.070 0.000 2.327 338 Q HA 0.294 4.635 4.340 0.001 0.000 0.254 338 Q C -0.587 175.446 176.000 0.055 0.000 0.952 338 Q CA -0.192 55.657 55.803 0.077 0.000 0.884 338 Q CB 0.868 29.612 28.738 0.010 0.000 1.224 338 Q HN 0.581 nan 8.270 nan 0.000 0.422 339 K N 0.710 121.143 120.400 0.055 0.000 2.185 339 K HA 0.263 4.584 4.320 0.001 0.000 0.240 339 K C 0.607 177.173 176.600 -0.057 0.000 0.983 339 K CA -0.678 55.611 56.287 0.004 0.000 0.873 339 K CB 1.409 33.914 32.500 0.008 0.000 1.118 339 K HN 0.251 nan 8.250 nan 0.000 0.441 340 V N 1.021 120.865 119.914 -0.117 0.000 2.407 340 V HA -0.263 3.858 4.120 0.001 0.000 0.248 340 V C 2.240 178.201 176.094 -0.221 0.000 1.055 340 V CA 2.479 64.627 62.300 -0.255 0.000 1.049 340 V CB -0.990 30.489 31.823 -0.572 0.000 0.662 340 V HN 1.073 nan 8.190 nan 0.000 0.455 341 T N -1.920 112.525 114.554 -0.182 0.000 2.778 341 T HA -0.256 4.095 4.350 0.001 0.000 0.269 341 T C 1.455 176.156 174.700 0.001 0.000 1.050 341 T CA 1.743 63.728 62.100 -0.191 0.000 1.137 341 T CB -0.454 68.157 68.868 -0.428 0.000 0.860 341 T HN 0.476 nan 8.240 nan 0.000 0.468 342 D N 1.502 121.874 120.400 -0.047 0.000 2.149 342 D HA 0.065 4.706 4.640 0.001 0.000 0.201 342 D C 2.224 178.380 176.300 -0.239 0.000 0.972 342 D CA 0.703 54.636 54.000 -0.111 0.000 0.835 342 D CB -0.312 40.432 40.800 -0.093 0.000 0.966 342 D HN 0.390 nan 8.370 nan 0.000 0.476 343 L N 0.507 121.612 121.223 -0.197 0.000 2.056 343 L HA -0.096 4.244 4.340 0.001 0.000 0.207 343 L C 2.579 179.376 176.870 -0.121 0.000 1.078 343 L CA 0.741 55.465 54.840 -0.193 0.000 0.749 343 L CB -0.392 41.572 42.059 -0.158 0.000 0.901 343 L HN -0.027 nan 8.230 nan 0.000 0.433 344 I N -0.539 119.995 120.570 -0.059 0.000 2.226 344 I HA -0.282 3.888 4.170 0.001 0.000 0.245 344 I C 2.671 178.830 176.117 0.071 0.000 1.100 344 I CA 1.188 62.513 61.300 0.041 0.000 1.374 344 I CB -0.289 37.787 38.000 0.127 0.000 1.057 344 I HN 0.165 nan 8.210 nan 0.000 0.413 345 S N 1.099 116.841 115.700 0.070 0.000 2.383 345 S HA -0.132 4.338 4.470 0.001 0.000 0.229 345 S C 1.783 176.370 174.600 -0.022 0.000 1.030 345 S CA 1.544 59.764 58.200 0.032 0.000 1.002 345 S CB -0.391 62.834 63.200 0.042 0.000 0.829 345 S HN 0.567 nan 8.310 nan 0.000 0.467 346 I N -2.254 118.261 120.570 -0.093 0.000 3.812 346 I HA 0.172 4.342 4.170 0.001 0.000 0.320 346 I C 1.567 177.626 176.117 -0.096 0.000 1.276 346 I CA 0.124 61.356 61.300 -0.113 0.000 1.164 346 I CB -0.196 37.672 38.000 -0.219 0.000 1.009 346 I HN 0.109 nan 8.210 nan 0.000 0.431 347 M N 1.185 120.750 119.600 -0.059 0.000 2.156 347 M HA 0.210 4.690 4.480 0.001 0.000 0.264 347 M C 0.338 176.427 176.300 -0.353 0.000 1.067 347 M CA 1.434 56.640 55.300 -0.157 0.000 1.131 347 M CB -0.513 32.085 32.600 -0.003 0.000 1.368 347 M HN 0.240 nan 8.290 nan 0.000 0.416 348 F N -1.382 118.552 119.950 -0.025 0.000 2.629 348 F HA 0.226 4.754 4.527 0.001 0.000 0.316 348 F C 1.422 177.208 175.800 -0.024 0.000 1.081 348 F CA -0.900 57.089 58.000 -0.018 0.000 0.954 348 F CB 1.117 40.109 39.000 -0.013 0.000 1.337 348 F HN -0.039 nan 8.300 nan 0.000 0.474 349 E N 0.855 121.170 120.200 0.192 0.000 2.028 349 E HA -0.069 4.282 4.350 0.001 0.000 0.191 349 E C 0.297 176.939 176.600 0.071 0.000 0.988 349 E CA 1.452 57.909 56.400 0.096 0.000 0.799 349 E CB 0.195 29.938 29.700 0.072 0.000 0.755 349 E HN 0.662 nan 8.360 nan 0.000 0.447 350 E N 0.767 121.012 120.200 0.075 0.000 2.165 350 E HA 0.403 4.753 4.350 0.001 0.000 0.266 350 E C -0.648 175.920 176.600 -0.054 0.000 0.889 350 E CA -0.452 55.948 56.400 0.000 0.000 0.756 350 E CB 0.836 30.524 29.700 -0.020 0.000 1.131 350 E HN 0.206 nan 8.360 nan 0.000 0.411 351 L N 4.074 125.254 121.223 -0.071 0.000 2.499 351 L HA 0.250 4.591 4.340 0.001 0.000 0.273 351 L C -1.618 175.127 176.870 -0.208 0.000 1.195 351 L CA -1.379 53.387 54.840 -0.123 0.000 0.882 351 L CB 0.688 42.697 42.059 -0.084 0.000 1.133 351 L HN 0.558 nan 8.230 nan 0.000 0.483 352 P HA -0.063 nan 4.420 nan 0.000 0.272 352 P C 0.679 177.946 177.300 -0.056 0.000 1.240 352 P CA -0.342 62.619 63.100 -0.232 0.000 0.791 352 P CB 0.671 32.152 31.700 -0.364 0.000 0.978 353 F N 2.363 122.248 119.950 -0.108 0.000 2.087 353 F HA -0.342 4.186 4.527 0.001 0.000 0.299 353 F C 2.127 177.911 175.800 -0.027 0.000 1.100 353 F CA 2.618 60.584 58.000 -0.056 0.000 1.226 353 F CB -0.546 38.427 39.000 -0.045 0.000 0.983 353 F HN 0.341 nan 8.300 nan 0.000 0.479 354 N N 0.996 119.797 118.700 0.169 0.000 2.120 354 N HA -0.228 4.513 4.740 0.001 0.000 0.188 354 N C 1.905 177.423 175.510 0.013 0.000 1.024 354 N CA 2.152 55.266 53.050 0.107 0.000 0.852 354 N CB -1.161 37.407 38.487 0.135 0.000 1.003 354 N HN 0.452 nan 8.380 nan 0.000 0.424 355 L N 0.205 121.435 121.223 0.011 0.000 2.156 355 L HA 0.012 4.352 4.340 0.001 0.000 0.208 355 L C 2.530 179.414 176.870 0.022 0.000 1.095 355 L CA 0.886 55.750 54.840 0.040 0.000 0.770 355 L CB -0.231 41.870 42.059 0.070 0.000 0.914 355 L HN 0.146 nan 8.230 nan 0.000 0.439 356 K N 0.084 120.437 120.400 -0.079 0.000 2.026 356 K HA -0.188 4.132 4.320 0.001 0.000 0.208 356 K C 1.988 178.523 176.600 -0.108 0.000 1.048 356 K CA 1.346 57.565 56.287 -0.113 0.000 0.929 356 K CB -0.038 32.336 32.500 -0.210 0.000 0.713 356 K HN 0.293 nan 8.250 nan 0.000 0.439 357 E N 0.714 120.773 120.200 -0.234 0.000 2.058 357 E HA -0.249 4.102 4.350 0.001 0.000 0.194 357 E C 2.174 178.761 176.600 -0.022 0.000 0.997 357 E CA 1.395 57.686 56.400 -0.182 0.000 0.801 357 E CB 0.018 29.582 29.700 -0.227 0.000 0.746 357 E HN 0.347 nan 8.360 nan 0.000 0.450 358 Q N -0.574 119.253 119.800 0.045 0.000 2.172 358 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 358 Q C 1.863 178.002 176.000 0.231 0.000 0.964 358 Q CA 0.942 56.837 55.803 0.153 0.000 0.855 358 Q CB -0.142 28.704 28.738 0.180 0.000 0.918 358 Q HN 0.347 nan 8.270 nan 0.000 0.444 359 Y N 1.832 122.172 120.300 0.066 0.000 2.165 359 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 359 Y C 2.061 177.998 175.900 0.061 0.000 1.155 359 Y CA 1.467 59.607 58.100 0.066 0.000 1.164 359 Y CB 0.245 38.711 38.460 0.011 0.000 0.978 359 Y HN 0.035 nan 8.280 nan 0.000 0.513 360 E N 0.428 120.728 120.200 0.168 0.000 2.077 360 E HA -0.211 4.140 4.350 0.001 0.000 0.193 360 E C 2.343 178.923 176.600 -0.034 0.000 0.989 360 E CA 1.665 58.102 56.400 0.062 0.000 0.800 360 E CB -0.527 29.196 29.700 0.038 0.000 0.746 360 E HN 0.610 nan 8.360 nan 0.000 0.452 361 I N 0.034 120.570 120.570 -0.057 0.000 2.163 361 I HA -0.305 3.865 4.170 0.001 0.000 0.243 361 I C 2.227 178.161 176.117 -0.304 0.000 1.085 361 I CA 1.400 62.585 61.300 -0.191 0.000 1.347 361 I CB -0.346 37.506 38.000 -0.247 0.000 1.044 361 I HN 0.085 nan 8.210 nan 0.000 0.408 362 Y N 0.438 120.666 120.300 -0.120 0.000 2.286 362 Y HA -0.125 4.425 4.550 0.001 0.000 0.293 362 Y C 2.569 178.353 175.900 -0.194 0.000 1.124 362 Y CA 1.015 59.025 58.100 -0.150 0.000 1.178 362 Y CB -0.310 38.056 38.460 -0.156 0.000 1.010 362 Y HN 0.004 nan 8.280 nan 0.000 0.536 363 K N 0.850 121.153 120.400 -0.162 0.000 2.020 363 K HA -0.303 4.018 4.320 0.001 0.000 0.212 363 K C 2.354 178.905 176.600 -0.082 0.000 1.050 363 K CA 2.140 58.324 56.287 -0.172 0.000 0.929 363 K CB -0.160 32.233 32.500 -0.177 0.000 0.714 363 K HN 0.410 nan 8.250 nan 0.000 0.443 364 E N 1.337 121.490 120.200 -0.079 0.000 2.153 364 E HA -0.223 4.128 4.350 0.001 0.000 0.194 364 E C 1.810 178.369 176.600 -0.068 0.000 0.988 364 E CA 1.822 58.183 56.400 -0.065 0.000 0.811 364 E CB -0.400 29.258 29.700 -0.071 0.000 0.746 364 E HN 0.463 nan 8.360 nan 0.000 0.466 365 K N -0.399 119.946 120.400 -0.092 0.000 2.057 365 K HA -0.077 4.244 4.320 0.001 0.000 0.206 365 K C 2.355 178.939 176.600 -0.026 0.000 1.050 365 K CA 1.421 57.665 56.287 -0.072 0.000 0.935 365 K CB 0.031 32.471 32.500 -0.101 0.000 0.715 365 K HN 0.475 nan 8.250 nan 0.000 0.439 366 E N 0.270 120.460 120.200 -0.016 0.000 2.208 366 E HA -0.092 4.259 4.350 0.001 0.000 0.193 366 E C 1.476 178.071 176.600 -0.008 0.000 0.988 366 E CA 1.108 57.506 56.400 -0.004 0.000 0.828 366 E CB 0.144 29.839 29.700 -0.009 0.000 0.763 366 E HN 0.244 nan 8.360 nan 0.000 0.478 367 S N -0.067 115.623 115.700 -0.016 0.000 2.720 367 S HA 0.202 4.673 4.470 0.001 0.000 0.222 367 S C 0.650 175.244 174.600 -0.009 0.000 0.958 367 S CA 0.455 58.649 58.200 -0.010 0.000 0.943 367 S CB -0.735 62.458 63.200 -0.012 0.000 0.779 367 S HN 0.314 nan 8.310 nan 0.000 0.526 368 K N 0.000 120.394 120.400 -0.010 0.000 2.780 368 K HA 0.000 4.321 4.320 0.001 0.000 0.191 368 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 368 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543