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 1nrw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLIAIDLDGT LLNSKHQVSL ENENALRQAQ RDGIEVVVST GRAHFDVXSI DATA SEQUENCE FEPLGIKTWV ISANGAVIHD PEGRLYHHET IDKKRAYDIL SWLESENYYY DATA SEQUENCE EVFTGSAIYT PQNGRELLDV ELDRFRSANP EADLSVLKQA AEVQYSQSGF DATA SEQUENCE AYINSFQELF EADEPIDFYN ILGFSFFKEK LEAGWKRYEH AEDLTLVSSA DATA SEQUENCE EHNFELSSRK ASKGQALKRL AKQLNIPLEE TAAVGDSLND KSXLEAAGKG DATA SEQUENCE VAXGNAREDI KSIADAVTLT NDEHGVAHXX KHLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.576 176.600 -0.040 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 3 L N 1.876 123.069 121.223 -0.050 0.000 2.464 3 L HA 0.610 5.930 4.340 1.634 0.000 0.266 3 L C -1.845 174.996 176.870 -0.048 0.000 0.965 3 L CA -0.822 53.978 54.840 -0.067 0.000 0.833 3 L CB 1.738 43.727 42.059 -0.116 0.000 1.296 3 L HN -0.008 nan 8.230 nan 0.000 0.405 4 I N 4.602 125.153 120.570 -0.032 0.000 2.447 4 I HA 0.550 5.701 4.170 1.634 0.000 0.287 4 I C -0.140 175.974 176.117 -0.005 0.000 1.023 4 I CA -0.520 60.771 61.300 -0.016 0.000 1.083 4 I CB 2.052 40.049 38.000 -0.004 0.000 1.245 4 I HN 0.680 nan 8.210 nan 0.000 0.434 5 A N 8.022 130.837 122.820 -0.008 0.000 2.274 5 A HA 0.841 6.141 4.320 1.634 0.000 0.309 5 A C -0.542 177.054 177.584 0.019 0.000 1.226 5 A CA -0.326 51.713 52.037 0.003 0.000 0.853 5 A CB 0.390 19.382 19.000 -0.014 0.000 1.146 5 A HN 0.687 nan 8.150 nan 0.000 0.518 6 I N 2.209 122.803 120.570 0.038 0.000 2.447 6 I HA 0.208 5.359 4.170 1.634 0.000 0.287 6 I C -0.574 175.568 176.117 0.041 0.000 1.023 6 I CA -0.778 60.547 61.300 0.042 0.000 1.083 6 I CB 1.905 39.940 38.000 0.058 0.000 1.245 6 I HN 0.655 nan 8.210 nan 0.000 0.434 7 D N 3.897 124.310 120.400 0.022 0.000 2.382 7 D HA 0.073 5.693 4.640 1.634 0.000 0.240 7 D C 0.315 176.615 176.300 0.000 0.000 1.146 7 D CA 0.046 54.050 54.000 0.006 0.000 0.897 7 D CB 1.353 42.152 40.800 -0.003 0.000 1.197 7 D HN 0.389 nan 8.370 nan 0.000 0.432 8 L N 2.375 123.582 121.223 -0.027 0.000 2.121 8 L HA 0.195 5.516 4.340 1.634 0.000 0.200 8 L C 0.279 177.079 176.870 -0.116 0.000 1.132 8 L CA 0.938 55.744 54.840 -0.056 0.000 0.782 8 L CB -0.460 41.545 42.059 -0.091 0.000 0.940 8 L HN 0.425 nan 8.230 nan 0.000 0.458 9 D N 0.233 120.549 120.400 -0.140 0.000 2.443 9 D HA 0.198 5.819 4.640 1.634 0.000 0.239 9 D C 0.950 177.167 176.300 -0.138 0.000 1.136 9 D CA 1.241 55.122 54.000 -0.198 0.000 0.879 9 D CB 0.586 41.302 40.800 -0.140 0.000 1.195 9 D HN 0.690 nan 8.370 nan 0.000 0.443 10 G N 1.934 110.636 108.800 -0.162 0.000 2.205 10 G HA2 -0.336 4.604 3.960 1.634 0.000 0.269 10 G HA3 -0.336 4.604 3.960 1.634 0.000 0.269 10 G C 0.894 175.760 174.900 -0.057 0.000 0.977 10 G CA 1.239 46.284 45.100 -0.091 0.000 0.652 10 G HN 0.567 nan 8.290 nan 0.000 0.539 11 T N -1.054 113.465 114.554 -0.059 0.000 3.413 11 T HA 0.277 5.607 4.350 1.634 0.000 0.187 11 T C 1.865 176.558 174.700 -0.011 0.000 0.961 11 T CA 0.629 62.715 62.100 -0.023 0.000 1.085 11 T CB -0.374 68.488 68.868 -0.010 0.000 1.345 11 T HN 0.338 nan 8.240 nan 0.000 0.326 12 L N 1.304 122.525 121.223 -0.004 0.000 2.093 12 L HA 0.328 5.649 4.340 1.634 0.000 0.208 12 L C 0.322 177.192 176.870 0.000 0.000 1.085 12 L CA 1.486 56.341 54.840 0.025 0.000 0.755 12 L CB -0.651 41.451 42.059 0.072 0.000 0.904 12 L HN 0.218 nan 8.230 nan 0.000 0.435 13 L N 1.019 122.196 121.223 -0.077 0.000 2.350 13 L HA 0.217 5.538 4.340 1.634 0.000 0.275 13 L C 0.238 177.041 176.870 -0.111 0.000 1.099 13 L CA -0.725 54.029 54.840 -0.143 0.000 0.808 13 L CB 0.575 42.384 42.059 -0.416 0.000 1.149 13 L HN 0.331 nan 8.230 nan 0.000 0.442 14 N N 0.195 118.867 118.700 -0.048 0.000 2.374 14 N HA 0.032 5.752 4.740 1.634 0.000 0.284 14 N C 0.808 176.315 175.510 -0.005 0.000 1.280 14 N CA -0.215 52.825 53.050 -0.015 0.000 0.963 14 N CB 0.135 38.638 38.487 0.027 0.000 1.141 14 N HN 0.536 nan 8.380 nan 0.000 0.565 15 S N -2.105 113.627 115.700 0.055 0.000 2.547 15 S HA -0.012 5.439 4.470 1.634 0.000 0.235 15 S C 0.763 175.554 174.600 0.318 0.000 0.980 15 S CA 0.535 58.825 58.200 0.150 0.000 0.941 15 S CB -0.449 62.835 63.200 0.140 0.000 0.763 15 S HN 0.607 nan 8.310 nan 0.000 0.532 16 K N -0.154 120.399 120.400 0.255 0.000 2.414 16 K HA 0.192 5.493 4.320 1.634 0.000 0.204 16 K C -0.420 176.416 176.600 0.393 0.000 1.026 16 K CA -0.195 56.287 56.287 0.325 0.000 1.108 16 K CB -0.012 32.602 32.500 0.191 0.000 0.855 16 K HN 0.452 nan 8.250 nan 0.000 0.517 17 H N 0.729 119.906 119.070 0.179 0.000 2.862 17 H HA -0.187 5.351 4.556 1.636 0.000 0.290 17 H C -0.849 174.537 175.328 0.098 0.000 1.211 17 H CA 0.761 56.863 56.048 0.089 0.000 1.140 17 H CB -1.002 28.865 29.762 0.175 0.000 1.341 17 H HN 0.311 nan 8.280 nan 0.000 0.392 18 Q N -0.660 119.222 119.800 0.138 0.000 2.297 18 Q HA 0.637 5.957 4.340 1.634 0.000 0.268 18 Q C -0.382 175.670 176.000 0.086 0.000 1.045 18 Q CA -1.037 54.842 55.803 0.126 0.000 0.861 18 Q CB 2.792 31.601 28.738 0.119 0.000 1.344 18 Q HN 0.081 nan 8.270 nan 0.000 0.452 19 V N 2.136 122.105 119.914 0.093 0.000 2.333 19 V HA 0.176 5.277 4.120 1.634 0.000 0.274 19 V C 0.095 176.227 176.094 0.063 0.000 1.028 19 V CA -0.462 61.882 62.300 0.074 0.000 0.851 19 V CB 0.944 32.806 31.823 0.065 0.000 1.000 19 V HN 0.902 nan 8.190 nan 0.000 0.456 20 S N 5.557 121.309 115.700 0.086 0.000 2.576 20 S HA 0.271 5.721 4.470 1.634 0.000 0.272 20 S C 1.213 175.806 174.600 -0.012 0.000 1.352 20 S CA -0.442 57.804 58.200 0.077 0.000 1.021 20 S CB 0.585 63.902 63.200 0.196 0.000 0.887 20 S HN 0.516 nan 8.310 nan 0.000 0.542 21 L N 0.567 121.762 121.223 -0.047 0.000 2.079 21 L HA -0.140 5.181 4.340 1.634 0.000 0.210 21 L C 2.746 179.547 176.870 -0.115 0.000 1.081 21 L CA 1.724 56.522 54.840 -0.070 0.000 0.752 21 L CB -0.861 41.160 42.059 -0.064 0.000 0.896 21 L HN 0.705 nan 8.230 nan 0.000 0.433 22 E N 0.180 120.246 120.200 -0.224 0.000 2.077 22 E HA -0.184 5.146 4.350 1.634 0.000 0.193 22 E C 1.996 178.525 176.600 -0.117 0.000 0.989 22 E CA 1.147 57.403 56.400 -0.241 0.000 0.800 22 E CB -0.151 29.228 29.700 -0.535 0.000 0.746 22 E HN 0.355 nan 8.360 nan 0.000 0.452 23 N N 0.369 119.029 118.700 -0.066 0.000 2.188 23 N HA -0.154 5.567 4.740 1.634 0.000 0.184 23 N C 1.611 177.096 175.510 -0.043 0.000 1.018 23 N CA 0.947 53.992 53.050 -0.009 0.000 0.858 23 N CB -0.128 38.386 38.487 0.044 0.000 0.989 23 N HN 0.267 nan 8.380 nan 0.000 0.426 24 E N 0.562 120.727 120.200 -0.059 0.000 2.051 24 E HA -0.132 5.198 4.350 1.634 0.000 0.192 24 E C 1.218 177.771 176.600 -0.079 0.000 0.991 24 E CA 0.885 57.234 56.400 -0.085 0.000 0.799 24 E CB 0.064 29.717 29.700 -0.079 0.000 0.748 24 E HN 0.281 nan 8.360 nan 0.000 0.449 25 N N 0.497 119.156 118.700 -0.069 0.000 2.120 25 N HA -0.163 5.558 4.740 1.634 0.000 0.188 25 N C 1.709 177.185 175.510 -0.057 0.000 1.024 25 N CA 1.294 54.307 53.050 -0.062 0.000 0.852 25 N CB -0.372 38.079 38.487 -0.060 0.000 1.003 25 N HN 0.229 nan 8.380 nan 0.000 0.424 26 A N 1.414 124.202 122.820 -0.053 0.000 1.902 26 A HA -0.049 5.251 4.320 1.634 0.000 0.217 26 A C 2.429 179.986 177.584 -0.045 0.000 1.181 26 A CA 0.840 52.850 52.037 -0.046 0.000 0.623 26 A CB -0.661 18.322 19.000 -0.029 0.000 0.818 26 A HN 0.188 nan 8.150 nan 0.000 0.443 27 L N -1.154 120.037 121.223 -0.053 0.000 2.017 27 L HA -0.187 5.134 4.340 1.634 0.000 0.208 27 L C 2.900 179.735 176.870 -0.058 0.000 1.073 27 L CA 1.541 56.346 54.840 -0.059 0.000 0.745 27 L CB -0.477 41.523 42.059 -0.099 0.000 0.894 27 L HN 0.372 nan 8.230 nan 0.000 0.432 28 R N -0.564 119.896 120.500 -0.067 0.000 2.092 28 R HA -0.203 5.118 4.340 1.634 0.000 0.231 28 R C 2.261 178.536 176.300 -0.043 0.000 1.119 28 R CA 1.155 57.221 56.100 -0.057 0.000 0.970 28 R CB -0.240 30.023 30.300 -0.061 0.000 0.864 28 R HN 0.242 nan 8.270 nan 0.000 0.440 29 Q N 0.933 120.707 119.800 -0.043 0.000 2.079 29 Q HA -0.055 5.265 4.340 1.634 0.000 0.200 29 Q C 1.913 177.893 176.000 -0.033 0.000 0.974 29 Q CA 1.945 57.724 55.803 -0.039 0.000 0.840 29 Q CB -0.228 28.483 28.738 -0.045 0.000 0.898 29 Q HN 0.309 nan 8.270 nan 0.000 0.430 30 A N 0.219 123.020 122.820 -0.032 0.000 1.902 30 A HA -0.239 5.062 4.320 1.634 0.000 0.217 30 A C 2.025 179.602 177.584 -0.011 0.000 1.181 30 A CA 1.702 53.725 52.037 -0.023 0.000 0.623 30 A CB -0.583 18.406 19.000 -0.018 0.000 0.818 30 A HN 0.571 nan 8.150 nan 0.000 0.443 31 Q N -1.185 118.609 119.800 -0.010 0.000 2.167 31 Q HA -0.133 5.188 4.340 1.634 0.000 0.202 31 Q C 2.301 178.299 176.000 -0.003 0.000 0.970 31 Q CA 1.315 57.119 55.803 0.002 0.000 0.855 31 Q CB -0.156 28.578 28.738 -0.006 0.000 0.911 31 Q HN 0.692 nan 8.270 nan 0.000 0.438 32 R N 0.850 121.342 120.500 -0.013 0.000 2.115 32 R HA -0.130 5.191 4.340 1.634 0.000 0.230 32 R C 0.805 177.098 176.300 -0.011 0.000 1.111 32 R CA 1.308 57.399 56.100 -0.014 0.000 0.976 32 R CB 0.191 30.478 30.300 -0.021 0.000 0.870 32 R HN 0.156 nan 8.270 nan 0.000 0.445 33 D N -0.833 119.559 120.400 -0.013 0.000 2.363 33 D HA 0.063 5.683 4.640 1.634 0.000 0.226 33 D C 0.812 177.109 176.300 -0.005 0.000 1.020 33 D CA 1.093 55.085 54.000 -0.013 0.000 0.892 33 D CB 0.534 41.322 40.800 -0.020 0.000 0.900 33 D HN 0.541 nan 8.370 nan 0.000 0.531 34 G N 0.959 109.761 108.800 0.002 0.000 2.136 34 G HA2 -0.283 4.657 3.960 1.634 0.000 0.242 34 G HA3 -0.283 4.657 3.960 1.634 0.000 0.242 34 G C 0.314 175.223 174.900 0.016 0.000 0.989 34 G CA -0.243 44.864 45.100 0.012 0.000 0.682 34 G HN 0.358 nan 8.290 nan 0.000 0.522 35 I N 1.187 121.764 120.570 0.013 0.000 2.395 35 I HA 0.260 5.410 4.170 1.634 0.000 0.289 35 I C 0.268 176.408 176.117 0.038 0.000 1.023 35 I CA -0.727 60.580 61.300 0.012 0.000 1.350 35 I CB 0.967 38.966 38.000 -0.001 0.000 1.409 35 I HN -0.020 nan 8.210 nan 0.000 0.507 36 E N 5.897 126.119 120.200 0.036 0.000 2.257 36 E HA 0.213 5.544 4.350 1.634 0.000 0.278 36 E C -0.718 175.927 176.600 0.075 0.000 1.049 36 E CA -0.217 56.235 56.400 0.086 0.000 0.876 36 E CB 1.534 31.222 29.700 -0.020 0.000 1.035 36 E HN 0.218 nan 8.360 nan 0.000 0.419 37 V N 3.947 123.959 119.914 0.163 0.000 2.427 37 V HA 0.291 5.392 4.120 1.634 0.000 0.286 37 V C 0.103 176.327 176.094 0.218 0.000 1.034 37 V CA -0.722 61.656 62.300 0.130 0.000 0.893 37 V CB 1.807 33.682 31.823 0.087 0.000 0.982 37 V HN 0.341 nan 8.190 nan 0.000 0.452 38 V N 5.350 125.348 119.914 0.139 0.000 2.588 38 V HA 0.495 5.595 4.120 1.634 0.000 0.304 38 V C -0.315 175.863 176.094 0.140 0.000 1.042 38 V CA -0.702 61.700 62.300 0.171 0.000 0.877 38 V CB 2.090 33.947 31.823 0.057 0.000 0.996 38 V HN 0.561 nan 8.190 nan 0.000 0.425 39 V N 3.284 123.308 119.914 0.184 0.000 2.398 39 V HA 0.551 5.652 4.120 1.634 0.000 0.286 39 V C 0.184 176.332 176.094 0.090 0.000 1.026 39 V CA -0.081 62.311 62.300 0.154 0.000 0.868 39 V CB 1.824 33.799 31.823 0.253 0.000 0.982 39 V HN 0.892 nan 8.190 nan 0.000 0.443 40 S N 3.624 119.352 115.700 0.046 0.000 2.519 40 S HA 0.747 6.198 4.470 1.634 0.000 0.309 40 S C -0.495 174.096 174.600 -0.016 0.000 1.100 40 S CA -0.283 57.927 58.200 0.016 0.000 1.059 40 S CB 1.432 64.639 63.200 0.012 0.000 1.008 40 S HN 0.930 nan 8.310 nan 0.000 0.478 41 T N 2.182 116.712 114.554 -0.041 0.000 2.843 41 T HA 0.595 5.926 4.350 1.634 0.000 0.302 41 T C 0.962 175.592 174.700 -0.118 0.000 1.232 41 T CA 0.044 62.097 62.100 -0.077 0.000 1.009 41 T CB 1.167 69.971 68.868 -0.105 0.000 1.254 41 T HN 0.644 nan 8.240 nan 0.000 0.504 42 G N 1.253 109.963 108.800 -0.150 0.000 2.880 42 G HA2 0.169 5.109 3.960 1.634 0.000 0.209 42 G HA3 0.169 5.109 3.960 1.634 0.000 0.209 42 G C 0.688 175.285 174.900 -0.505 0.000 1.157 42 G CA -0.020 44.929 45.100 -0.252 0.000 0.779 42 G HN 0.611 nan 8.290 nan 0.000 0.539 43 R N -0.298 119.993 120.500 -0.347 0.000 2.652 43 R HA 0.573 5.893 4.340 1.634 0.000 0.272 43 R C 0.394 176.518 176.300 -0.294 0.000 1.162 43 R CA -0.211 55.688 56.100 -0.335 0.000 1.199 43 R CB 0.407 30.620 30.300 -0.144 0.000 1.166 43 R HN 0.143 nan 8.270 nan 0.000 0.597 44 A N 0.074 122.798 122.820 -0.160 0.000 2.322 44 A HA 0.061 5.361 4.320 1.634 0.000 0.269 44 A C 0.733 178.155 177.584 -0.271 0.000 1.094 44 A CA -0.183 51.748 52.037 -0.177 0.000 0.807 44 A CB 0.415 19.162 19.000 -0.421 0.000 1.047 44 A HN 0.969 nan 8.150 nan 0.000 0.487 45 H N 1.432 120.401 119.070 -0.170 0.000 2.352 45 H HA -0.226 5.310 4.556 1.633 0.000 0.299 45 H C 1.279 176.499 175.328 -0.181 0.000 1.097 45 H CA 3.151 59.100 56.048 -0.164 0.000 1.311 45 H CB -0.351 29.316 29.762 -0.159 0.000 1.377 45 H HN 0.796 nan 8.280 nan 0.000 0.504 46 F N -0.281 119.572 119.950 -0.161 0.000 2.365 46 F HA 0.005 5.510 4.527 1.631 0.000 0.300 46 F C 1.621 177.286 175.800 -0.226 0.000 1.090 46 F CA 0.923 58.785 58.000 -0.229 0.000 1.408 46 F CB -0.463 38.464 39.000 -0.122 0.000 1.060 46 F HN 0.052 nan 8.300 nan 0.000 0.534 47 D N 1.362 121.341 120.400 -0.702 0.000 2.144 47 D HA -0.051 5.570 4.640 1.634 0.000 0.200 47 D C 1.470 177.585 176.300 -0.308 0.000 0.978 47 D CA 0.908 54.641 54.000 -0.446 0.000 0.833 47 D CB -0.252 40.259 40.800 -0.480 0.000 0.961 47 D HN 0.198 nan 8.370 nan 0.000 0.470 51 I N 1.267 121.836 120.570 -0.002 0.000 2.494 51 I HA 0.043 5.193 4.170 1.634 0.000 0.250 51 I C 1.576 177.868 176.117 0.292 0.000 1.112 51 I CA 1.122 62.490 61.300 0.112 0.000 1.438 51 I CB -0.152 37.900 38.000 0.088 0.000 1.111 51 I HN 0.191 nan 8.210 nan 0.000 0.431 52 F N 1.013 120.952 119.950 -0.019 0.000 2.234 52 F HA -0.046 5.462 4.527 1.636 0.000 0.296 52 F C 2.586 178.372 175.800 -0.024 0.000 1.089 52 F CA 0.714 58.700 58.000 -0.023 0.000 1.343 52 F CB -0.963 38.014 39.000 -0.039 0.000 1.040 52 F HN 0.027 nan 8.300 nan 0.000 0.498 53 E N 0.625 120.925 120.200 0.168 0.000 2.065 53 E HA -0.210 5.120 4.350 1.634 0.000 0.201 53 E C -0.294 176.339 176.600 0.056 0.000 1.016 53 E CA 1.692 58.140 56.400 0.079 0.000 0.818 53 E CB -1.665 28.059 29.700 0.040 0.000 0.749 53 E HN 0.214 nan 8.360 nan 0.000 0.453 54 P HA -0.074 nan 4.420 nan 0.000 0.222 54 P C 1.208 178.527 177.300 0.032 0.000 1.147 54 P CA 0.921 64.045 63.100 0.040 0.000 0.790 54 P CB -0.029 31.698 31.700 0.046 0.000 0.780 55 L N -2.875 118.370 121.223 0.038 0.000 2.585 55 L HA 0.286 5.607 4.340 1.634 0.000 0.226 55 L C 1.443 178.296 176.870 -0.028 0.000 1.113 55 L CA 0.527 55.368 54.840 0.002 0.000 0.876 55 L CB -0.760 41.292 42.059 -0.011 0.000 1.072 55 L HN 0.080 nan 8.230 nan 0.000 0.468 56 G N 1.337 110.129 108.800 -0.013 0.000 2.153 56 G HA2 -0.292 4.648 3.960 1.634 0.000 0.252 56 G HA3 -0.292 4.648 3.960 1.634 0.000 0.252 56 G C 0.225 175.086 174.900 -0.066 0.000 0.994 56 G CA -0.045 45.039 45.100 -0.027 0.000 0.698 56 G HN 0.308 nan 8.290 nan 0.000 0.521 57 I N 0.276 120.777 120.570 -0.115 0.000 2.441 57 I HA 0.353 5.503 4.170 1.634 0.000 0.287 57 I C 0.472 176.504 176.117 -0.142 0.000 1.049 57 I CA 0.092 61.239 61.300 -0.254 0.000 1.381 57 I CB 1.121 38.722 38.000 -0.664 0.000 1.409 57 I HN -0.042 nan 8.210 nan 0.000 0.523 58 K N 5.180 125.512 120.400 -0.114 0.000 2.579 58 K HA 0.469 5.769 4.320 1.634 0.000 0.250 58 K C -0.710 175.871 176.600 -0.032 0.000 0.952 58 K CA -0.599 55.673 56.287 -0.025 0.000 0.857 58 K CB 2.137 34.613 32.500 -0.041 0.000 1.123 58 K HN 0.743 nan 8.250 nan 0.000 0.433 59 T N -1.874 112.715 114.554 0.057 0.000 2.838 59 T HA 0.490 5.820 4.350 1.634 0.000 0.292 59 T C -0.697 174.056 174.700 0.087 0.000 1.113 59 T CA -0.899 61.251 62.100 0.083 0.000 1.008 59 T CB 0.619 69.595 68.868 0.180 0.000 1.259 59 T HN 0.382 nan 8.240 nan 0.000 0.520 60 W N 0.407 121.737 121.300 0.050 0.000 2.137 60 W HA 0.525 6.166 4.660 1.633 0.000 0.344 60 W C -0.422 176.146 176.519 0.082 0.000 1.286 60 W CA -0.090 57.267 57.345 0.020 0.000 1.240 60 W CB 0.602 30.028 29.460 -0.056 0.000 1.141 60 W HN 0.487 nan 8.180 nan 0.000 0.579 61 V N 4.860 124.971 119.914 0.329 0.000 2.525 61 V HA 0.359 5.460 4.120 1.634 0.000 0.299 61 V C -0.344 175.882 176.094 0.220 0.000 1.034 61 V CA -1.074 61.382 62.300 0.260 0.000 0.863 61 V CB 1.338 33.343 31.823 0.303 0.000 0.999 61 V HN 0.308 nan 8.190 nan 0.000 0.423 62 I N 4.818 125.473 120.570 0.141 0.000 2.321 62 I HA 0.552 5.702 4.170 1.634 0.000 0.291 62 I C 0.433 176.582 176.117 0.054 0.000 0.998 62 I CA 0.191 61.543 61.300 0.088 0.000 1.227 62 I CB 1.720 39.747 38.000 0.045 0.000 1.368 62 I HN 0.795 nan 8.210 nan 0.000 0.466 63 S N 4.320 120.049 115.700 0.049 0.000 2.745 63 S HA 0.806 6.256 4.470 1.634 0.000 0.306 63 S C 0.381 174.947 174.600 -0.056 0.000 1.137 63 S CA -0.236 57.959 58.200 -0.009 0.000 0.900 63 S CB 1.895 65.118 63.200 0.039 0.000 1.176 63 S HN 1.111 nan 8.310 nan 0.000 0.520 64 A N 0.973 123.709 122.820 -0.141 0.000 2.745 64 A HA -0.182 5.119 4.320 1.634 0.000 0.296 64 A C 0.767 178.294 177.584 -0.096 0.000 1.500 64 A CA 1.228 53.167 52.037 -0.163 0.000 0.766 64 A CB -2.702 16.299 19.000 0.001 0.000 1.030 64 A HN 2.195 nan 8.150 nan 0.000 0.489 65 N N -2.803 115.831 118.700 -0.110 0.000 2.747 65 N HA -0.024 5.697 4.740 1.634 0.000 0.249 65 N C 1.489 176.992 175.510 -0.012 0.000 1.107 65 N CA 2.861 55.879 53.050 -0.053 0.000 0.707 65 N CB -1.254 37.208 38.487 -0.041 0.000 1.054 65 N HN 2.515 nan 8.380 nan 0.000 0.555 66 G N -2.781 106.015 108.800 -0.007 0.000 2.157 66 G HA2 -0.122 4.819 3.960 1.634 0.000 0.239 66 G HA3 -0.122 4.819 3.960 1.634 0.000 0.239 66 G C 0.886 175.815 174.900 0.048 0.000 0.982 66 G CA 0.921 46.029 45.100 0.015 0.000 0.650 66 G HN 1.267 nan 8.290 nan 0.000 0.527 67 A N -0.979 121.867 122.820 0.043 0.000 2.072 67 A HA 0.649 5.950 4.320 1.634 0.000 0.216 67 A C 1.021 178.609 177.584 0.007 0.000 1.156 67 A CA 1.671 53.751 52.037 0.071 0.000 0.701 67 A CB 0.383 19.445 19.000 0.104 0.000 0.816 67 A HN 1.126 nan 8.150 nan 0.000 0.458 68 V N 0.419 120.312 119.914 -0.036 0.000 2.709 68 V HA 0.507 5.607 4.120 1.634 0.000 0.308 68 V C -0.875 175.243 176.094 0.039 0.000 1.062 68 V CA -0.453 61.821 62.300 -0.044 0.000 0.901 68 V CB 1.807 33.535 31.823 -0.158 0.000 1.003 68 V HN 0.294 nan 8.190 nan 0.000 0.425 69 I N 3.463 124.041 120.570 0.013 0.000 2.533 69 I HA 0.565 5.716 4.170 1.634 0.000 0.290 69 I C -1.047 175.033 176.117 -0.062 0.000 1.056 69 I CA -0.457 60.881 61.300 0.063 0.000 1.057 69 I CB 2.148 40.222 38.000 0.123 0.000 1.240 69 I HN 0.669 nan 8.210 nan 0.000 0.423 70 H N 2.437 121.537 119.070 0.049 0.000 2.747 70 H HA 0.375 5.911 4.556 1.634 0.000 0.371 70 H C -0.926 174.385 175.328 -0.028 0.000 1.161 70 H CA -0.681 55.349 56.048 -0.030 0.000 1.167 70 H CB 1.691 31.255 29.762 -0.331 0.000 1.732 70 H HN 0.606 nan 8.280 nan 0.000 0.544 71 D N 1.591 121.924 120.400 -0.111 0.000 2.451 71 D HA 0.130 5.750 4.640 1.634 0.000 0.259 71 D C -1.801 174.189 176.300 -0.517 0.000 1.201 71 D CA -2.263 51.237 54.000 -0.833 0.000 1.028 71 D CB 0.187 40.342 40.800 -1.074 0.000 1.095 71 D HN 0.175 nan 8.370 nan 0.000 0.539 72 P HA -0.122 nan 4.420 nan 0.000 0.217 72 P C 0.676 177.885 177.300 -0.151 0.000 1.148 72 P CA 1.312 64.208 63.100 -0.340 0.000 0.828 72 P CB 0.163 31.637 31.700 -0.377 0.000 0.783 73 E N -1.869 118.239 120.200 -0.154 0.000 2.465 73 E HA 0.161 5.492 4.350 1.634 0.000 0.191 73 E C 1.369 177.973 176.600 0.006 0.000 1.053 73 E CA 0.549 56.916 56.400 -0.056 0.000 0.869 73 E CB -0.456 29.212 29.700 -0.054 0.000 0.977 73 E HN 0.207 nan 8.360 nan 0.000 0.483 74 G N 2.057 110.875 108.800 0.031 0.000 2.141 74 G HA2 -0.304 4.636 3.960 1.634 0.000 0.242 74 G HA3 -0.304 4.636 3.960 1.634 0.000 0.242 74 G C 0.199 175.205 174.900 0.176 0.000 0.982 74 G CA -0.140 45.026 45.100 0.109 0.000 0.662 74 G HN 0.196 nan 8.290 nan 0.000 0.527 75 R N -0.397 120.174 120.500 0.119 0.000 2.438 75 R HA 0.467 5.787 4.340 1.634 0.000 0.287 75 R C 0.347 176.734 176.300 0.146 0.000 1.077 75 R CA -0.657 55.517 56.100 0.124 0.000 1.034 75 R CB 1.020 31.387 30.300 0.112 0.000 0.993 75 R HN 0.233 nan 8.270 nan 0.000 0.459 76 L N 3.075 124.289 121.223 -0.015 0.000 2.367 76 L HA 0.031 5.351 4.340 1.634 0.000 0.275 76 L C -0.239 176.561 176.870 -0.117 0.000 1.129 76 L CA 0.611 55.279 54.840 -0.287 0.000 0.839 76 L CB 0.367 42.191 42.059 -0.392 0.000 1.133 76 L HN 0.581 nan 8.230 nan 0.000 0.453 77 Y N 2.952 123.109 120.300 -0.238 0.000 2.483 77 Y HA 0.290 5.820 4.550 1.634 0.000 0.258 77 Y C 0.046 175.941 175.900 -0.009 0.000 1.083 77 Y CA -0.148 57.922 58.100 -0.049 0.000 1.283 77 Y CB 0.278 38.800 38.460 0.102 0.000 1.178 77 Y HN 0.803 nan 8.280 nan 0.000 0.515 78 H N -1.203 117.792 119.070 -0.126 0.000 3.081 78 H HA 0.336 5.872 4.556 1.634 0.000 0.322 78 H C -1.795 173.465 175.328 -0.114 0.000 1.266 78 H CA -0.838 55.146 56.048 -0.107 0.000 1.279 78 H CB 0.714 30.477 29.762 0.001 0.000 1.954 78 H HN 0.089 nan 8.280 nan 0.000 0.530 79 H N 2.588 121.270 119.070 -0.647 0.000 2.744 79 H HA 0.295 5.832 4.556 1.636 0.000 0.339 79 H C -1.079 173.994 175.328 -0.426 0.000 1.004 79 H CA -0.840 54.969 56.048 -0.398 0.000 1.257 79 H CB 1.982 31.657 29.762 -0.146 0.000 1.552 79 H HN 0.429 nan 8.280 nan 0.000 0.522 80 E N 2.928 123.146 120.200 0.030 0.000 2.186 80 E HA 0.173 5.503 4.350 1.634 0.000 0.255 80 E C -0.725 176.020 176.600 0.241 0.000 0.881 80 E CA -0.715 55.773 56.400 0.146 0.000 0.752 80 E CB 0.816 30.679 29.700 0.270 0.000 1.176 80 E HN 0.626 nan 8.360 nan 0.000 0.421 81 T N 1.359 116.045 114.554 0.219 0.000 2.918 81 T HA 0.558 5.888 4.350 1.634 0.000 0.283 81 T C 0.604 175.413 174.700 0.181 0.000 1.001 81 T CA -0.782 61.453 62.100 0.226 0.000 1.041 81 T CB 0.666 69.621 68.868 0.145 0.000 1.028 81 T HN 0.367 nan 8.240 nan 0.000 0.511 82 I N 2.230 122.918 120.570 0.197 0.000 2.395 82 I HA 0.162 5.313 4.170 1.634 0.000 0.289 82 I C 0.943 177.161 176.117 0.168 0.000 1.023 82 I CA -0.672 60.722 61.300 0.157 0.000 1.350 82 I CB 0.840 38.926 38.000 0.144 0.000 1.409 82 I HN 0.774 nan 8.210 nan 0.000 0.507 83 D N 6.669 127.141 120.400 0.121 0.000 2.533 83 D HA -0.087 5.533 4.640 1.634 0.000 0.236 83 D C 0.956 177.349 176.300 0.154 0.000 1.137 83 D CA 0.511 54.585 54.000 0.122 0.000 0.867 83 D CB 0.936 41.785 40.800 0.081 0.000 1.170 83 D HN 0.516 nan 8.370 nan 0.000 0.474 84 K N 3.053 123.585 120.400 0.220 0.000 2.113 84 K HA -0.187 5.113 4.320 1.634 0.000 0.208 84 K C 1.910 178.646 176.600 0.226 0.000 1.047 84 K CA 1.248 57.732 56.287 0.329 0.000 0.928 84 K CB 0.154 32.895 32.500 0.403 0.000 0.716 84 K HN 0.438 nan 8.250 nan 0.000 0.446 85 K N 0.220 120.688 120.400 0.113 0.000 2.097 85 K HA -0.137 5.164 4.320 1.634 0.000 0.205 85 K C 2.170 178.794 176.600 0.041 0.000 1.050 85 K CA 0.925 57.233 56.287 0.035 0.000 0.938 85 K CB -0.019 32.483 32.500 0.004 0.000 0.718 85 K HN -0.061 nan 8.250 nan 0.000 0.442 86 R N 1.426 121.950 120.500 0.040 0.000 2.090 86 R HA -0.005 5.315 4.340 1.634 0.000 0.228 86 R C 1.877 178.162 176.300 -0.025 0.000 1.110 86 R CA 1.619 57.728 56.100 0.015 0.000 0.973 86 R CB -0.622 29.688 30.300 0.017 0.000 0.869 86 R HN 0.141 nan 8.270 nan 0.000 0.440 87 A N -0.511 122.287 122.820 -0.037 0.000 1.902 87 A HA -0.171 5.129 4.320 1.634 0.000 0.217 87 A C 2.158 179.657 177.584 -0.142 0.000 1.181 87 A CA 1.419 53.355 52.037 -0.168 0.000 0.623 87 A CB -0.989 17.736 19.000 -0.459 0.000 0.818 87 A HN 0.550 nan 8.150 nan 0.000 0.443 88 Y N 0.670 120.822 120.300 -0.247 0.000 2.128 88 Y HA -0.240 5.293 4.550 1.638 0.000 0.284 88 Y C 2.259 177.971 175.900 -0.313 0.000 1.154 88 Y CA 2.096 59.900 58.100 -0.494 0.000 1.149 88 Y CB -0.129 37.899 38.460 -0.720 0.000 0.976 88 Y HN 0.415 nan 8.280 nan 0.000 0.505 89 D N 0.211 120.596 120.400 -0.026 0.000 2.104 89 D HA -0.215 5.405 4.640 1.634 0.000 0.194 89 D C 2.187 178.430 176.300 -0.095 0.000 0.994 89 D CA 1.993 55.977 54.000 -0.027 0.000 0.830 89 D CB -0.205 40.611 40.800 0.027 0.000 0.959 89 D HN 0.491 nan 8.370 nan 0.000 0.452 90 I N 0.597 121.103 120.570 -0.107 0.000 2.179 90 I HA -0.274 4.876 4.170 1.634 0.000 0.242 90 I C 2.612 178.603 176.117 -0.209 0.000 1.088 90 I CA 0.682 61.931 61.300 -0.085 0.000 1.357 90 I CB -0.228 37.649 38.000 -0.205 0.000 1.051 90 I HN 0.036 nan 8.210 nan 0.000 0.409 91 L N 0.410 121.359 121.223 -0.457 0.000 2.093 91 L HA -0.183 5.138 4.340 1.634 0.000 0.208 91 L C 2.851 178.994 176.870 -1.210 0.000 1.085 91 L CA 1.601 55.968 54.840 -0.788 0.000 0.755 91 L CB -0.759 40.916 42.059 -0.640 0.000 0.904 91 L HN 0.376 nan 8.230 nan 0.000 0.435 92 S N -0.848 113.993 115.700 -1.431 0.000 2.368 92 S HA -0.262 5.188 4.470 1.634 0.000 0.225 92 S C 1.696 176.023 174.600 -0.455 0.000 1.030 92 S CA 0.921 58.334 58.200 -1.313 0.000 0.999 92 S CB -0.918 61.822 63.200 -0.766 0.000 0.844 92 S HN 0.576 nan 8.310 nan 0.000 0.459 93 W N 2.246 123.322 121.300 -0.373 0.000 2.379 93 W HA 0.135 5.779 4.660 1.640 0.000 0.307 93 W C 1.964 178.455 176.519 -0.046 0.000 1.200 93 W CA 1.050 58.315 57.345 -0.133 0.000 1.297 93 W CB -0.510 28.922 29.460 -0.047 0.000 1.140 93 W HN 0.235 nan 8.180 nan 0.000 0.507 94 L N 0.236 121.415 121.223 -0.073 0.000 2.042 94 L HA -0.243 5.078 4.340 1.634 0.000 0.210 94 L C 2.522 179.385 176.870 -0.011 0.000 1.076 94 L CA 2.116 56.891 54.840 -0.108 0.000 0.749 94 L CB -1.009 40.967 42.059 -0.139 0.000 0.893 94 L HN 0.102 nan 8.230 nan 0.000 0.432 95 E N 0.060 120.181 120.200 -0.132 0.000 2.072 95 E HA -0.207 5.123 4.350 1.634 0.000 0.191 95 E C 2.269 178.902 176.600 0.055 0.000 0.985 95 E CA 1.385 57.849 56.400 0.107 0.000 0.801 95 E CB 0.084 29.881 29.700 0.161 0.000 0.750 95 E HN 0.487 nan 8.360 nan 0.000 0.452 96 S N 0.126 115.792 115.700 -0.057 0.000 2.423 96 S HA -0.076 5.375 4.470 1.634 0.000 0.231 96 S C 1.497 176.032 174.600 -0.109 0.000 1.014 96 S CA 0.719 58.889 58.200 -0.049 0.000 0.965 96 S CB 0.026 63.194 63.200 -0.053 0.000 0.785 96 S HN 0.171 nan 8.310 nan 0.000 0.495 97 E N 1.657 121.725 120.200 -0.219 0.000 2.437 97 E HA 0.175 5.505 4.350 1.634 0.000 0.189 97 E C -0.220 176.249 176.600 -0.219 0.000 1.054 97 E CA -0.129 56.107 56.400 -0.273 0.000 0.874 97 E CB -0.338 29.033 29.700 -0.547 0.000 1.011 97 E HN 0.537 nan 8.360 nan 0.000 0.474 98 N N 0.163 118.829 118.700 -0.056 0.000 2.747 98 N HA -0.234 5.487 4.740 1.634 0.000 0.249 98 N C -0.852 174.651 175.510 -0.011 0.000 1.107 98 N CA 0.675 53.726 53.050 0.002 0.000 0.707 98 N CB -2.018 36.446 38.487 -0.038 0.000 1.054 98 N HN 0.257 nan 8.380 nan 0.000 0.555 99 Y N -0.208 120.147 120.300 0.092 0.000 2.320 99 Y HA 0.354 5.881 4.550 1.629 0.000 0.324 99 Y C 0.970 177.070 175.900 0.334 0.000 1.190 99 Y CA -0.461 57.722 58.100 0.139 0.000 1.215 99 Y CB 0.536 39.075 38.460 0.131 0.000 1.221 99 Y HN -0.023 nan 8.280 nan 0.000 0.486 100 Y N 2.420 122.920 120.300 0.333 0.000 2.304 100 Y HA 0.247 5.785 4.550 1.648 0.000 0.327 100 Y C -0.204 175.840 175.900 0.240 0.000 1.209 100 Y CA -1.427 56.774 58.100 0.169 0.000 1.299 100 Y CB 0.163 38.656 38.460 0.054 0.000 1.249 100 Y HN 0.549 nan 8.280 nan 0.000 0.519 101 Y N -1.705 118.719 120.300 0.208 0.000 2.609 101 Y HA 0.747 6.284 4.550 1.646 0.000 0.336 101 Y C -1.514 174.434 175.900 0.079 0.000 1.129 101 Y CA -1.482 56.694 58.100 0.126 0.000 1.040 101 Y CB 1.486 40.012 38.460 0.110 0.000 1.310 101 Y HN 0.536 nan 8.280 nan 0.000 0.460 102 E N 1.799 122.164 120.200 0.274 0.000 2.256 102 E HA 0.596 5.926 4.350 1.634 0.000 0.268 102 E C -1.691 175.035 176.600 0.211 0.000 0.877 102 E CA -1.262 55.217 56.400 0.131 0.000 0.757 102 E CB 3.212 32.942 29.700 0.050 0.000 1.183 102 E HN 0.523 nan 8.360 nan 0.000 0.418 103 V N 3.655 123.677 119.914 0.179 0.000 2.334 103 V HA 0.303 5.404 4.120 1.634 0.000 0.281 103 V C -0.721 175.450 176.094 0.128 0.000 1.016 103 V CA -0.673 61.800 62.300 0.289 0.000 0.832 103 V CB -0.052 32.044 31.823 0.455 0.000 0.999 103 V HN 0.567 nan 8.190 nan 0.000 0.439 104 F N 4.077 124.183 119.950 0.259 0.000 2.444 104 F HA 0.520 6.034 4.527 1.645 0.000 0.360 104 F C 1.098 177.018 175.800 0.200 0.000 1.106 104 F CA 0.017 58.148 58.000 0.218 0.000 1.170 104 F CB 1.252 40.373 39.000 0.203 0.000 1.113 104 F HN 0.621 nan 8.300 nan 0.000 0.521 105 T N -0.838 113.864 114.554 0.248 0.000 2.724 105 T HA 0.572 5.902 4.350 1.634 0.000 0.274 105 T C 1.138 175.961 174.700 0.205 0.000 0.984 105 T CA -0.241 61.848 62.100 -0.018 0.000 1.024 105 T CB 1.165 69.995 68.868 -0.063 0.000 1.320 105 T HN 0.442 nan 8.240 nan 0.000 0.555 106 G N 0.622 109.476 108.800 0.089 0.000 2.404 106 G HA2 -0.093 4.848 3.960 1.634 0.000 0.214 106 G HA3 -0.093 4.848 3.960 1.634 0.000 0.214 106 G C 1.798 176.817 174.900 0.198 0.000 1.189 106 G CA 1.236 46.508 45.100 0.286 0.000 0.789 106 G HN 0.979 nan 8.290 nan 0.000 0.533 107 S N 0.364 116.120 115.700 0.093 0.000 2.355 107 S HA 0.457 5.908 4.470 1.634 0.000 0.222 107 S C 1.060 175.623 174.600 -0.062 0.000 1.031 107 S CA 1.308 59.524 58.200 0.028 0.000 0.993 107 S CB -0.175 63.046 63.200 0.035 0.000 0.859 107 S HN 1.205 nan 8.310 nan 0.000 0.453 108 A N 0.016 122.753 122.820 -0.138 0.000 2.506 108 A HA 0.700 6.000 4.320 1.634 0.000 0.305 108 A C -1.699 175.723 177.584 -0.269 0.000 1.166 108 A CA -0.952 50.948 52.037 -0.228 0.000 0.638 108 A CB 0.227 18.937 19.000 -0.483 0.000 1.336 108 A HN 0.306 nan 8.150 nan 0.000 0.493 109 I N 1.428 121.838 120.570 -0.266 0.000 2.330 109 I HA 0.332 5.482 4.170 1.634 0.000 0.286 109 I C -1.269 174.733 176.117 -0.192 0.000 1.025 109 I CA -0.259 60.874 61.300 -0.278 0.000 1.197 109 I CB 0.524 38.298 38.000 -0.377 0.000 1.358 109 I HN 0.505 nan 8.210 nan 0.000 0.467 110 Y N 4.300 124.628 120.300 0.047 0.000 2.309 110 Y HA 0.480 6.001 4.550 1.620 0.000 0.327 110 Y C 0.797 176.717 175.900 0.034 0.000 1.172 110 Y CA -0.044 58.093 58.100 0.063 0.000 1.280 110 Y CB 1.431 39.934 38.460 0.071 0.000 1.234 110 Y HN 0.450 nan 8.280 nan 0.000 0.512 111 T N 3.654 118.267 114.554 0.099 0.000 2.957 111 T HA 0.296 5.627 4.350 1.634 0.000 0.336 111 T C -2.661 171.913 174.700 -0.209 0.000 1.462 111 T CA -1.475 60.529 62.100 -0.160 0.000 1.073 111 T CB 1.828 70.547 68.868 -0.248 0.000 1.319 111 T HN 0.382 nan 8.240 nan 0.000 0.485 112 P HA 0.224 nan 4.420 nan 0.000 0.267 112 P C 0.077 177.352 177.300 -0.041 0.000 1.289 112 P CA -0.023 62.949 63.100 -0.212 0.000 0.866 112 P CB 0.462 32.037 31.700 -0.208 0.000 1.309 113 Q N 1.653 121.318 119.800 -0.225 0.000 2.394 113 Q HA 0.165 5.485 4.340 1.634 0.000 0.248 113 Q C 0.721 176.591 176.000 -0.216 0.000 0.992 113 Q CA 0.267 55.884 55.803 -0.309 0.000 0.888 113 Q CB 0.147 28.563 28.738 -0.538 0.000 1.257 113 Q HN 0.224 nan 8.270 nan 0.000 0.462 114 N N -1.120 117.427 118.700 -0.254 0.000 2.448 114 N HA 0.325 6.045 4.740 1.634 0.000 0.274 114 N C 0.977 176.327 175.510 -0.267 0.000 1.239 114 N CA -0.076 52.849 53.050 -0.208 0.000 0.982 114 N CB -0.128 38.253 38.487 -0.176 0.000 1.199 114 N HN 0.452 nan 8.380 nan 0.000 0.576 115 G N -0.408 108.259 108.800 -0.222 0.000 2.446 115 G HA2 -0.356 4.585 3.960 1.634 0.000 0.217 115 G HA3 -0.356 4.585 3.960 1.634 0.000 0.217 115 G C 1.534 176.142 174.900 -0.485 0.000 1.168 115 G CA 1.184 46.059 45.100 -0.375 0.000 0.771 115 G HN 0.648 nan 8.290 nan 0.000 0.551 116 R N 1.024 121.337 120.500 -0.310 0.000 2.081 116 R HA -0.031 5.290 4.340 1.634 0.000 0.235 116 R C 2.413 178.565 176.300 -0.246 0.000 1.131 116 R CA 2.064 58.018 56.100 -0.244 0.000 0.960 116 R CB -0.701 29.514 30.300 -0.142 0.000 0.856 116 R HN 0.529 nan 8.270 nan 0.000 0.436 117 E N -0.094 119.919 120.200 -0.311 0.000 2.072 117 E HA -0.145 5.186 4.350 1.634 0.000 0.191 117 E C 2.026 178.340 176.600 -0.477 0.000 0.985 117 E CA 1.490 57.626 56.400 -0.439 0.000 0.801 117 E CB -0.173 29.012 29.700 -0.858 0.000 0.750 117 E HN 0.301 nan 8.360 nan 0.000 0.452 118 L N 0.471 121.399 121.223 -0.491 0.000 2.141 118 L HA -0.157 5.163 4.340 1.634 0.000 0.209 118 L C 2.437 179.114 176.870 -0.323 0.000 1.094 118 L CA 0.322 54.888 54.840 -0.456 0.000 0.763 118 L CB -0.213 41.538 42.059 -0.512 0.000 0.908 118 L HN 0.181 nan 8.230 nan 0.000 0.437 119 L N -0.272 120.716 121.223 -0.391 0.000 2.093 119 L HA -0.177 5.143 4.340 1.634 0.000 0.208 119 L C 1.989 178.770 176.870 -0.149 0.000 1.085 119 L CA 1.756 56.435 54.840 -0.268 0.000 0.755 119 L CB -0.591 41.269 42.059 -0.332 0.000 0.904 119 L HN 0.175 nan 8.230 nan 0.000 0.435 120 D N -0.934 119.372 120.400 -0.157 0.000 2.144 120 D HA -0.144 5.477 4.640 1.634 0.000 0.199 120 D C 2.330 178.489 176.300 -0.234 0.000 0.984 120 D CA 1.467 55.429 54.000 -0.064 0.000 0.834 120 D CB -0.087 40.796 40.800 0.139 0.000 0.955 120 D HN 0.259 nan 8.370 nan 0.000 0.465 121 V N 0.882 120.499 119.914 -0.494 0.000 2.295 121 V HA -0.228 4.873 4.120 1.634 0.000 0.246 121 V C 2.454 178.512 176.094 -0.060 0.000 1.049 121 V CA 1.685 63.643 62.300 -0.571 0.000 1.024 121 V CB -0.388 31.143 31.823 -0.487 0.000 0.648 121 V HN 0.094 nan 8.190 nan 0.000 0.447 122 E N 0.321 120.538 120.200 0.029 0.000 2.051 122 E HA -0.234 5.097 4.350 1.634 0.000 0.192 122 E C 1.955 178.745 176.600 0.316 0.000 0.991 122 E CA 1.378 57.907 56.400 0.215 0.000 0.799 122 E CB -0.473 29.364 29.700 0.228 0.000 0.748 122 E HN 0.381 nan 8.360 nan 0.000 0.449 123 L N 0.960 122.283 121.223 0.168 0.000 2.083 123 L HA -0.140 5.181 4.340 1.634 0.000 0.209 123 L C 1.803 178.828 176.870 0.258 0.000 1.083 123 L CA 2.306 57.242 54.840 0.160 0.000 0.752 123 L CB -0.732 41.359 42.059 0.053 0.000 0.899 123 L HN 0.230 nan 8.230 nan 0.000 0.433 124 D N -0.987 119.565 120.400 0.253 0.000 2.144 124 D HA -0.191 5.429 4.640 1.634 0.000 0.199 124 D C 2.264 178.745 176.300 0.302 0.000 0.984 124 D CA 1.241 55.431 54.000 0.317 0.000 0.834 124 D CB 0.085 41.163 40.800 0.463 0.000 0.955 124 D HN 0.282 nan 8.370 nan 0.000 0.465 125 R N -1.026 119.650 120.500 0.292 0.000 2.070 125 R HA -0.099 5.221 4.340 1.634 0.000 0.233 125 R C 2.362 178.783 176.300 0.202 0.000 1.137 125 R CA 1.259 57.492 56.100 0.221 0.000 0.945 125 R CB -0.548 29.864 30.300 0.188 0.000 0.845 125 R HN 0.238 nan 8.270 nan 0.000 0.430 126 F N 0.902 120.934 119.950 0.136 0.000 2.069 126 F HA -0.190 5.317 4.527 1.632 0.000 0.298 126 F C 2.590 178.450 175.800 0.101 0.000 1.113 126 F CA 1.604 59.677 58.000 0.121 0.000 1.214 126 F CB -0.220 38.851 39.000 0.117 0.000 0.978 126 F HN -0.092 nan 8.300 nan 0.000 0.474 127 R N -0.531 120.161 120.500 0.320 0.000 2.120 127 R HA -0.111 5.210 4.340 1.634 0.000 0.234 127 R C 2.267 178.666 176.300 0.164 0.000 1.123 127 R CA 1.498 57.725 56.100 0.211 0.000 0.975 127 R CB -0.659 29.754 30.300 0.189 0.000 0.866 127 R HN 0.181 nan 8.270 nan 0.000 0.446 128 S N 0.682 116.483 115.700 0.169 0.000 2.387 128 S HA -0.063 5.387 4.470 1.634 0.000 0.226 128 S C 2.033 176.682 174.600 0.082 0.000 1.026 128 S CA 1.084 59.357 58.200 0.123 0.000 0.972 128 S CB 0.013 63.291 63.200 0.130 0.000 0.814 128 S HN 0.464 nan 8.310 nan 0.000 0.477 129 A N 1.547 124.412 122.820 0.075 0.000 1.929 129 A HA 0.075 5.375 4.320 1.634 0.000 0.216 129 A C 0.719 178.327 177.584 0.039 0.000 1.176 129 A CA 0.907 52.964 52.037 0.034 0.000 0.628 129 A CB -0.166 18.827 19.000 -0.011 0.000 0.816 129 A HN 0.514 nan 8.150 nan 0.000 0.444 130 N N -0.903 117.839 118.700 0.070 0.000 2.791 130 N HA 0.320 6.040 4.740 1.634 0.000 0.265 130 N C -2.607 172.951 175.510 0.080 0.000 1.580 130 N CA -1.069 52.021 53.050 0.067 0.000 0.809 130 N CB 1.558 40.092 38.487 0.078 0.000 1.178 130 N HN 0.035 nan 8.380 nan 0.000 0.499 131 P HA -0.200 nan 4.420 nan 0.000 0.221 131 P C 1.178 178.511 177.300 0.054 0.000 1.145 131 P CA 1.060 64.199 63.100 0.066 0.000 0.795 131 P CB 0.293 32.024 31.700 0.052 0.000 0.775 132 E N -0.278 119.949 120.200 0.044 0.000 2.478 132 E HA 0.056 5.386 4.350 1.634 0.000 0.194 132 E C 0.604 177.227 176.600 0.039 0.000 1.045 132 E CA 0.073 56.494 56.400 0.034 0.000 0.868 132 E CB -0.662 29.052 29.700 0.023 0.000 0.885 132 E HN 0.027 nan 8.360 nan 0.000 0.505 133 A N 1.678 124.530 122.820 0.054 0.000 2.351 133 A HA 0.076 5.377 4.320 1.634 0.000 0.257 133 A C 0.123 177.739 177.584 0.053 0.000 1.087 133 A CA -0.236 51.837 52.037 0.060 0.000 0.798 133 A CB 0.244 19.298 19.000 0.090 0.000 1.033 133 A HN 0.190 nan 8.150 nan 0.000 0.488 134 D N 1.967 122.393 120.400 0.043 0.000 2.450 134 D HA -0.061 5.559 4.640 1.634 0.000 0.247 134 D C 1.202 177.520 176.300 0.029 0.000 1.162 134 D CA -0.311 53.708 54.000 0.031 0.000 0.879 134 D CB 0.649 41.463 40.800 0.024 0.000 1.163 134 D HN 0.461 nan 8.370 nan 0.000 0.472 135 L N 4.486 125.722 121.223 0.022 0.000 2.081 135 L HA -0.232 5.088 4.340 1.634 0.000 0.212 135 L C 2.067 178.930 176.870 -0.012 0.000 1.080 135 L CA 2.264 57.111 54.840 0.012 0.000 0.754 135 L CB -1.108 40.956 42.059 0.010 0.000 0.893 135 L HN 0.536 nan 8.230 nan 0.000 0.433 136 S N -1.282 114.412 115.700 -0.010 0.000 2.383 136 S HA -0.114 5.336 4.470 1.634 0.000 0.227 136 S C 1.989 176.573 174.600 -0.027 0.000 1.026 136 S CA 1.171 59.358 58.200 -0.021 0.000 0.981 136 S CB -0.870 62.323 63.200 -0.011 0.000 0.818 136 S HN 0.265 nan 8.310 nan 0.000 0.472 137 V N 2.361 122.271 119.914 -0.007 0.000 2.358 137 V HA -0.084 5.017 4.120 1.634 0.000 0.246 137 V C 2.587 178.664 176.094 -0.028 0.000 1.047 137 V CA 1.675 63.977 62.300 0.003 0.000 1.035 137 V CB -0.868 30.977 31.823 0.036 0.000 0.658 137 V HN 0.470 nan 8.190 nan 0.000 0.452 138 L N -0.121 121.080 121.223 -0.036 0.000 2.046 138 L HA -0.204 5.117 4.340 1.634 0.000 0.208 138 L C 2.574 179.207 176.870 -0.395 0.000 1.077 138 L CA 1.996 56.749 54.840 -0.145 0.000 0.747 138 L CB -0.662 41.395 42.059 -0.004 0.000 0.896 138 L HN 0.332 nan 8.230 nan 0.000 0.432 139 K N 0.326 120.593 120.400 -0.220 0.000 2.025 139 K HA -0.257 5.043 4.320 1.634 0.000 0.207 139 K C 2.224 178.696 176.600 -0.212 0.000 1.049 139 K CA 1.532 57.689 56.287 -0.216 0.000 0.933 139 K CB -0.074 32.357 32.500 -0.114 0.000 0.714 139 K HN 0.230 nan 8.250 nan 0.000 0.438 140 Q N -0.047 119.667 119.800 -0.143 0.000 2.096 140 Q HA -0.185 5.135 4.340 1.634 0.000 0.204 140 Q C 1.856 177.791 176.000 -0.109 0.000 0.982 140 Q CA 1.719 57.467 55.803 -0.092 0.000 0.850 140 Q CB -0.201 28.511 28.738 -0.044 0.000 0.901 140 Q HN 0.448 nan 8.270 nan 0.000 0.422 141 A N 0.552 123.273 122.820 -0.166 0.000 1.930 141 A HA -0.021 5.279 4.320 1.634 0.000 0.217 141 A C 2.260 179.692 177.584 -0.254 0.000 1.175 141 A CA 1.417 53.391 52.037 -0.105 0.000 0.627 141 A CB -0.825 18.219 19.000 0.074 0.000 0.815 141 A HN 0.552 nan 8.150 nan 0.000 0.443 142 A N 0.055 122.441 122.820 -0.724 0.000 1.972 142 A HA -0.165 5.136 4.320 1.634 0.000 0.219 142 A C 1.883 179.408 177.584 -0.100 0.000 1.169 142 A CA 1.629 53.341 52.037 -0.541 0.000 0.635 142 A CB -0.462 18.180 19.000 -0.597 0.000 0.810 142 A HN 0.657 nan 8.150 nan 0.000 0.446 143 E N -0.355 119.788 120.200 -0.094 0.000 2.072 143 E HA -0.094 5.237 4.350 1.634 0.000 0.190 143 E C 1.949 178.595 176.600 0.078 0.000 0.982 143 E CA 1.154 57.565 56.400 0.019 0.000 0.803 143 E CB -0.271 29.419 29.700 -0.016 0.000 0.755 143 E HN 0.398 nan 8.360 nan 0.000 0.453 144 V N 1.422 121.356 119.914 0.034 0.000 2.343 144 V HA -0.287 4.813 4.120 1.634 0.000 0.247 144 V C 2.466 178.587 176.094 0.044 0.000 1.051 144 V CA 2.002 64.329 62.300 0.044 0.000 1.036 144 V CB -0.510 31.341 31.823 0.047 0.000 0.654 144 V HN 0.199 nan 8.190 nan 0.000 0.451 145 Q N -0.184 119.643 119.800 0.045 0.000 2.061 145 Q HA -0.266 5.055 4.340 1.634 0.000 0.204 145 Q C 2.109 178.145 176.000 0.060 0.000 0.984 145 Q CA 2.335 58.133 55.803 -0.008 0.000 0.846 145 Q CB -0.716 28.017 28.738 -0.009 0.000 0.902 145 Q HN 0.725 nan 8.270 nan 0.000 0.421 146 Y N 0.534 120.856 120.300 0.037 0.000 2.224 146 Y HA -0.182 5.343 4.550 1.625 0.000 0.289 146 Y C 2.279 178.221 175.900 0.071 0.000 1.146 146 Y CA 1.936 60.091 58.100 0.092 0.000 1.182 146 Y CB -0.582 37.922 38.460 0.073 0.000 0.983 146 Y HN 0.328 nan 8.280 nan 0.000 0.524 147 S N -0.853 114.840 115.700 -0.011 0.000 2.469 147 S HA -0.158 5.292 4.470 1.634 0.000 0.238 147 S C 1.318 175.837 174.600 -0.135 0.000 0.998 147 S CA 1.129 59.277 58.200 -0.088 0.000 0.957 147 S CB -0.249 62.961 63.200 0.016 0.000 0.764 147 S HN 0.557 nan 8.310 nan 0.000 0.514 148 Q N 1.732 121.464 119.800 -0.114 0.000 2.198 148 Q HA 0.303 5.624 4.340 1.634 0.000 0.209 148 Q C 0.492 176.425 176.000 -0.111 0.000 0.848 148 Q CA 0.121 55.869 55.803 -0.092 0.000 0.974 148 Q CB 0.644 29.356 28.738 -0.044 0.000 1.115 148 Q HN 0.771 nan 8.270 nan 0.000 0.494 149 S N -0.698 114.878 115.700 -0.206 0.000 2.600 149 S HA 0.466 5.917 4.470 1.634 0.000 0.265 149 S C 0.843 175.291 174.600 -0.254 0.000 1.325 149 S CA 0.032 58.070 58.200 -0.270 0.000 1.002 149 S CB 1.308 64.290 63.200 -0.363 0.000 0.921 149 S HN 0.236 nan 8.310 nan 0.000 0.554 150 G N 0.727 109.363 108.800 -0.274 0.000 4.959 150 G HA2 0.493 5.433 3.960 1.634 0.000 0.297 150 G HA3 0.493 5.433 3.960 1.634 0.000 0.297 150 G C -0.671 174.036 174.900 -0.322 0.000 1.351 150 G CA -0.551 44.334 45.100 -0.358 0.000 1.016 150 G HN 0.477 nan 8.290 nan 0.000 0.592 151 F N 1.202 121.100 119.950 -0.087 0.000 2.382 151 F HA 0.638 6.150 4.527 1.642 0.000 0.331 151 F C 0.691 176.414 175.800 -0.130 0.000 1.121 151 F CA -0.700 57.237 58.000 -0.104 0.000 1.183 151 F CB 1.846 40.817 39.000 -0.048 0.000 1.207 151 F HN 0.242 nan 8.300 nan 0.000 0.555 152 A N 2.623 125.483 122.820 0.066 0.000 2.335 152 A HA 0.491 5.791 4.320 1.634 0.000 0.304 152 A C -1.666 176.036 177.584 0.198 0.000 1.118 152 A CA -0.604 51.459 52.037 0.042 0.000 0.757 152 A CB 0.269 19.148 19.000 -0.202 0.000 1.188 152 A HN 0.673 nan 8.150 nan 0.000 0.460 153 Y N 3.762 124.121 120.300 0.099 0.000 2.346 153 Y HA 0.603 5.154 4.550 0.001 0.000 0.330 153 Y C -0.052 175.918 175.900 0.117 0.000 1.178 153 Y CA -0.330 57.817 58.100 0.078 0.000 1.331 153 Y CB 0.582 39.060 38.460 0.029 0.000 1.253 153 Y HN 0.692 nan 8.280 nan 0.000 0.529 154 I N 2.388 122.417 120.570 -0.903 0.000 2.686 154 I HA 0.470 5.621 4.170 1.634 0.000 0.295 154 I C -0.283 175.223 176.117 -1.017 0.000 1.114 154 I CA -1.052 59.832 61.300 -0.693 0.000 1.038 154 I CB 2.364 40.230 38.000 -0.223 0.000 1.238 154 I HN 0.550 nan 8.210 nan 0.000 0.420 155 N N 1.963 120.334 118.700 -0.548 0.000 2.300 155 N HA -0.024 5.697 4.740 1.634 0.000 0.179 155 N C 0.442 175.897 175.510 -0.092 0.000 1.016 155 N CA 0.882 53.795 53.050 -0.229 0.000 0.876 155 N CB 0.307 38.781 38.487 -0.023 0.000 0.979 155 N HN 0.724 nan 8.380 nan 0.000 0.432 156 S N -0.867 114.787 115.700 -0.077 0.000 2.550 156 S HA 0.265 5.716 4.470 1.634 0.000 0.270 156 S C 0.383 175.001 174.600 0.030 0.000 1.145 156 S CA -0.786 57.430 58.200 0.027 0.000 0.852 156 S CB 0.455 63.621 63.200 -0.056 0.000 1.119 156 S HN 0.135 nan 8.310 nan 0.000 0.465 157 F N 2.411 122.449 119.950 0.146 0.000 2.307 157 F HA 0.023 5.527 4.527 1.628 0.000 0.301 157 F C 2.012 177.935 175.800 0.205 0.000 1.076 157 F CA 1.486 59.588 58.000 0.170 0.000 1.383 157 F CB -0.490 38.549 39.000 0.064 0.000 1.055 157 F HN 0.647 nan 8.300 nan 0.000 0.526 158 Q N 1.232 120.470 119.800 -0.937 0.000 2.152 158 Q HA -0.233 5.088 4.340 1.634 0.000 0.206 158 Q C 1.922 177.875 176.000 -0.078 0.000 0.985 158 Q CA 2.290 57.743 55.803 -0.584 0.000 0.863 158 Q CB -0.434 27.998 28.738 -0.510 0.000 0.904 158 Q HN 0.680 nan 8.270 nan 0.000 0.422 159 E N -0.570 119.567 120.200 -0.104 0.000 2.333 159 E HA -0.153 5.178 4.350 1.634 0.000 0.198 159 E C 1.287 177.820 176.600 -0.112 0.000 1.007 159 E CA 0.752 57.101 56.400 -0.085 0.000 0.845 159 E CB -0.070 29.559 29.700 -0.118 0.000 0.766 159 E HN 0.420 nan 8.360 nan 0.000 0.507 160 L N -0.567 120.595 121.223 -0.102 0.000 2.599 160 L HA 0.056 5.376 4.340 1.634 0.000 0.230 160 L C 0.974 177.587 176.870 -0.428 0.000 1.141 160 L CA 0.323 54.980 54.840 -0.305 0.000 0.877 160 L CB 0.095 42.000 42.059 -0.257 0.000 1.009 160 L HN 0.123 nan 8.230 nan 0.000 0.447 161 F N -0.789 119.219 119.950 0.097 0.000 2.819 161 F HA 0.038 5.542 4.527 1.627 0.000 0.325 161 F C 1.883 177.712 175.800 0.048 0.000 1.041 161 F CA -0.302 57.778 58.000 0.132 0.000 1.184 161 F CB 0.343 39.485 39.000 0.237 0.000 1.019 161 F HN 0.039 nan 8.300 nan 0.000 0.590 162 E N 1.080 121.383 120.200 0.171 0.000 2.320 162 E HA 0.454 5.785 4.350 1.634 0.000 0.189 162 E C 0.092 176.710 176.600 0.031 0.000 1.100 162 E CA -0.066 56.383 56.400 0.083 0.000 1.009 162 E CB 0.127 29.855 29.700 0.048 0.000 1.145 162 E HN 0.170 nan 8.360 nan 0.000 0.454 163 A N 1.243 124.071 122.820 0.014 0.000 2.386 163 A HA 0.280 5.580 4.320 1.634 0.000 0.311 163 A C -0.862 176.715 177.584 -0.012 0.000 1.068 163 A CA -0.847 51.181 52.037 -0.014 0.000 0.743 163 A CB 1.578 20.548 19.000 -0.049 0.000 1.258 163 A HN 0.137 nan 8.150 nan 0.000 0.429 164 D N 1.208 121.602 120.400 -0.010 0.000 3.085 164 D HA 0.366 5.986 4.640 1.634 0.000 0.243 164 D C -0.373 175.916 176.300 -0.018 0.000 1.232 164 D CA 0.452 54.448 54.000 -0.008 0.000 0.913 164 D CB -0.141 40.658 40.800 -0.002 0.000 1.108 164 D HN 0.437 nan 8.370 nan 0.000 0.468 165 E N 0.379 120.558 120.200 -0.036 0.000 2.272 165 E HA 0.440 5.771 4.350 1.634 0.000 0.269 165 E C -2.377 174.181 176.600 -0.069 0.000 0.877 165 E CA -2.001 54.372 56.400 -0.044 0.000 0.755 165 E CB 1.253 30.925 29.700 -0.047 0.000 1.192 165 E HN 0.069 nan 8.360 nan 0.000 0.422 166 P HA 0.167 nan 4.420 nan 0.000 0.263 166 P C -0.924 176.290 177.300 -0.144 0.000 1.195 166 P CA 0.101 63.152 63.100 -0.081 0.000 0.762 166 P CB 0.322 31.995 31.700 -0.045 0.000 0.799 167 I N 2.386 122.812 120.570 -0.240 0.000 2.563 167 I HA 0.241 5.392 4.170 1.634 0.000 0.285 167 I C -1.429 174.301 176.117 -0.646 0.000 1.123 167 I CA -0.626 60.422 61.300 -0.420 0.000 1.059 167 I CB 1.484 39.174 38.000 -0.518 0.000 1.229 167 I HN 0.150 nan 8.210 nan 0.000 0.442 168 D N 7.363 127.375 120.400 -0.648 0.000 2.175 168 D HA 0.352 5.972 4.640 1.634 0.000 0.248 168 D C -1.069 174.612 176.300 -1.032 0.000 1.047 168 D CA 0.154 53.713 54.000 -0.734 0.000 0.883 168 D CB 1.764 42.182 40.800 -0.636 0.000 1.180 168 D HN 0.216 nan 8.370 nan 0.000 0.438 169 F N 1.835 121.547 119.950 -0.395 0.000 2.385 169 F HA 0.186 5.690 4.527 1.627 0.000 0.360 169 F C 0.653 176.344 175.800 -0.182 0.000 1.122 169 F CA -0.633 57.220 58.000 -0.244 0.000 1.090 169 F CB 0.646 39.618 39.000 -0.047 0.000 1.150 169 F HN 0.323 nan 8.300 nan 0.000 0.472 170 Y N 0.408 120.845 120.300 0.229 0.000 2.464 170 Y HA 0.187 5.718 4.550 1.636 0.000 0.288 170 Y C 0.776 176.776 175.900 0.166 0.000 1.133 170 Y CA -0.286 57.908 58.100 0.157 0.000 1.223 170 Y CB 0.060 38.587 38.460 0.112 0.000 1.187 170 Y HN 0.462 nan 8.280 nan 0.000 0.539 171 N N -0.556 118.382 118.700 0.397 0.000 2.367 171 N HA 0.405 6.126 4.740 1.634 0.000 0.278 171 N C -1.940 173.812 175.510 0.403 0.000 1.117 171 N CA -0.353 52.865 53.050 0.280 0.000 0.867 171 N CB 1.397 39.937 38.487 0.088 0.000 1.649 171 N HN -0.015 nan 8.380 nan 0.000 0.479 172 I N 2.592 123.324 120.570 0.270 0.000 2.418 172 I HA 0.386 5.537 4.170 1.634 0.000 0.287 172 I C -0.646 175.600 176.117 0.215 0.000 1.008 172 I CA -0.837 60.623 61.300 0.267 0.000 1.104 172 I CB 1.877 39.945 38.000 0.112 0.000 1.264 172 I HN 0.390 nan 8.210 nan 0.000 0.438 173 L N 6.144 127.547 121.223 0.301 0.000 2.295 173 L HA 0.807 6.127 4.340 1.634 0.000 0.285 173 L C 0.082 176.978 176.870 0.044 0.000 1.035 173 L CA -0.098 54.853 54.840 0.185 0.000 0.806 173 L CB 1.213 43.482 42.059 0.351 0.000 1.214 173 L HN 0.689 nan 8.230 nan 0.000 0.426 174 G N 3.859 112.451 108.800 -0.348 0.000 2.452 174 G HA2 0.558 5.498 3.960 1.634 0.000 0.324 174 G HA3 0.558 5.498 3.960 1.634 0.000 0.324 174 G C -1.927 172.727 174.900 -0.410 0.000 1.214 174 G CA -0.401 44.362 45.100 -0.561 0.000 0.947 174 G HN 0.557 nan 8.290 nan 0.000 0.478 175 F N 1.446 121.315 119.950 -0.135 0.000 2.588 175 F HA 0.763 6.271 4.527 1.635 0.000 0.310 175 F C -0.500 175.270 175.800 -0.049 0.000 1.082 175 F CA -0.715 57.247 58.000 -0.063 0.000 0.929 175 F CB 2.579 41.548 39.000 -0.051 0.000 1.254 175 F HN 0.621 nan 8.300 nan 0.000 0.455 176 S N 4.139 119.339 115.700 -0.834 0.000 2.543 176 S HA 0.395 5.845 4.470 1.634 0.000 0.273 176 S C -0.234 173.790 174.600 -0.961 0.000 1.152 176 S CA -0.533 57.243 58.200 -0.708 0.000 0.910 176 S CB 0.721 63.844 63.200 -0.128 0.000 1.105 176 S HN 0.597 nan 8.310 nan 0.000 0.465 177 F N 2.306 121.749 119.950 -0.844 0.000 2.502 177 F HA 0.320 5.826 4.527 1.631 0.000 0.298 177 F C 0.450 175.849 175.800 -0.668 0.000 1.111 177 F CA 0.292 57.783 58.000 -0.848 0.000 1.445 177 F CB -0.005 38.384 39.000 -1.020 0.000 1.081 177 F HN 0.421 nan 8.300 nan 0.000 0.558 178 F N 0.586 120.579 119.950 0.071 0.000 2.405 178 F HA 0.278 5.783 4.527 1.630 0.000 0.355 178 F C 1.411 177.247 175.800 0.059 0.000 1.121 178 F CA -1.288 56.749 58.000 0.062 0.000 1.112 178 F CB 0.749 39.755 39.000 0.009 0.000 1.126 178 F HN -0.250 nan 8.300 nan 0.000 0.481 179 K N 1.689 122.219 120.400 0.216 0.000 2.074 179 K HA -0.246 5.055 4.320 1.634 0.000 0.209 179 K C 1.328 178.010 176.600 0.136 0.000 1.048 179 K CA 2.091 58.452 56.287 0.123 0.000 0.926 179 K CB 0.174 32.723 32.500 0.083 0.000 0.713 179 K HN 0.644 nan 8.250 nan 0.000 0.444 180 E N 0.729 121.021 120.200 0.154 0.000 2.077 180 E HA -0.157 5.173 4.350 1.634 0.000 0.193 180 E C 1.885 178.586 176.600 0.167 0.000 0.989 180 E CA 1.227 57.702 56.400 0.124 0.000 0.800 180 E CB 0.018 29.765 29.700 0.078 0.000 0.746 180 E HN 0.216 nan 8.360 nan 0.000 0.452 181 K N 0.265 120.787 120.400 0.203 0.000 2.097 181 K HA -0.010 5.290 4.320 1.634 0.000 0.205 181 K C 2.241 179.127 176.600 0.477 0.000 1.050 181 K CA 0.711 57.157 56.287 0.264 0.000 0.938 181 K CB -0.365 32.174 32.500 0.065 0.000 0.718 181 K HN 0.219 nan 8.250 nan 0.000 0.442 182 L N 1.216 122.660 121.223 0.368 0.000 2.046 182 L HA -0.167 5.154 4.340 1.634 0.000 0.208 182 L C 2.335 179.360 176.870 0.258 0.000 1.077 182 L CA 1.312 56.379 54.840 0.378 0.000 0.747 182 L CB -0.413 41.777 42.059 0.218 0.000 0.896 182 L HN 0.229 nan 8.230 nan 0.000 0.432 183 E N 0.291 120.598 120.200 0.178 0.000 2.106 183 E HA -0.199 5.132 4.350 1.634 0.000 0.192 183 E C 2.316 179.013 176.600 0.161 0.000 0.984 183 E CA 1.119 57.597 56.400 0.129 0.000 0.806 183 E CB -0.171 29.574 29.700 0.075 0.000 0.750 183 E HN 0.503 nan 8.360 nan 0.000 0.458 184 A N 1.516 124.461 122.820 0.209 0.000 1.902 184 A HA -0.099 5.202 4.320 1.634 0.000 0.217 184 A C 2.458 180.148 177.584 0.177 0.000 1.181 184 A CA 1.724 53.897 52.037 0.226 0.000 0.623 184 A CB -1.091 18.120 19.000 0.352 0.000 0.818 184 A HN 0.350 nan 8.150 nan 0.000 0.443 185 G N -1.770 107.160 108.800 0.217 0.000 2.402 185 G HA2 -0.260 4.680 3.960 1.634 0.000 0.216 185 G HA3 -0.260 4.680 3.960 1.634 0.000 0.216 185 G C 1.517 176.179 174.900 -0.396 0.000 1.162 185 G CA 0.823 45.823 45.100 -0.167 0.000 0.777 185 G HN 0.616 nan 8.290 nan 0.000 0.539 186 W N 1.558 122.613 121.300 -0.408 0.000 2.355 186 W HA -0.026 5.614 4.660 1.633 0.000 0.309 186 W C 2.377 178.749 176.519 -0.246 0.000 1.206 186 W CA 1.523 58.688 57.345 -0.300 0.000 1.284 186 W CB -0.041 29.311 29.460 -0.180 0.000 1.145 186 W HN 0.221 nan 8.180 nan 0.000 0.502 187 K N -0.107 120.299 120.400 0.010 0.000 2.097 187 K HA -0.221 5.079 4.320 1.634 0.000 0.206 187 K C 2.162 178.611 176.600 -0.253 0.000 1.049 187 K CA 1.413 57.655 56.287 -0.075 0.000 0.933 187 K CB -0.452 32.038 32.500 -0.016 0.000 0.717 187 K HN 0.057 nan 8.250 nan 0.000 0.442 188 R N -0.015 120.224 120.500 -0.434 0.000 2.115 188 R HA -0.137 5.184 4.340 1.634 0.000 0.230 188 R C 0.988 176.726 176.300 -0.936 0.000 1.111 188 R CA 1.495 57.120 56.100 -0.791 0.000 0.976 188 R CB 0.109 29.630 30.300 -1.298 0.000 0.870 188 R HN 0.241 nan 8.270 nan 0.000 0.445 189 Y N -0.169 119.868 120.300 -0.439 0.000 2.445 189 Y HA 0.122 5.652 4.550 1.633 0.000 0.247 189 Y C 1.616 177.257 175.900 -0.432 0.000 1.129 189 Y CA -0.018 57.838 58.100 -0.406 0.000 1.251 189 Y CB 0.329 38.534 38.460 -0.424 0.000 1.176 189 Y HN 0.225 nan 8.280 nan 0.000 0.522 190 E N -0.290 119.649 120.200 -0.434 0.000 2.265 190 E HA -0.216 5.115 4.350 1.634 0.000 0.196 190 E C 0.619 176.961 176.600 -0.431 0.000 0.996 190 E CA 1.627 57.710 56.400 -0.529 0.000 0.832 190 E CB -0.296 29.073 29.700 -0.552 0.000 0.756 190 E HN 0.474 nan 8.360 nan 0.000 0.491 191 H N 0.183 119.173 119.070 -0.133 0.000 2.652 191 H HA 0.390 5.927 4.556 1.634 0.000 0.274 191 H C 0.016 175.297 175.328 -0.078 0.000 1.021 191 H CA 0.309 56.303 56.048 -0.090 0.000 1.187 191 H CB 0.586 30.298 29.762 -0.084 0.000 1.505 191 H HN 0.203 nan 8.280 nan 0.000 0.530 192 A N 1.850 124.673 122.820 0.005 0.000 2.444 192 A HA 0.063 5.364 4.320 1.634 0.000 0.287 192 A C 1.167 178.753 177.584 0.003 0.000 1.195 192 A CA -0.220 51.822 52.037 0.009 0.000 0.858 192 A CB 0.147 19.172 19.000 0.042 0.000 1.117 192 A HN 0.316 nan 8.150 nan 0.000 0.521 193 E N 1.934 122.140 120.200 0.010 0.000 2.418 193 E HA -0.141 5.190 4.350 1.634 0.000 0.197 193 E C 0.207 176.811 176.600 0.007 0.000 1.026 193 E CA 0.957 57.362 56.400 0.008 0.000 0.862 193 E CB 0.173 29.879 29.700 0.010 0.000 0.799 193 E HN 0.934 nan 8.360 nan 0.000 0.518 194 D N 0.178 120.583 120.400 0.007 0.000 2.349 194 D HA 0.027 5.648 4.640 1.634 0.000 0.214 194 D C 0.694 176.998 176.300 0.007 0.000 1.063 194 D CA 0.077 54.084 54.000 0.012 0.000 0.847 194 D CB 0.249 41.059 40.800 0.016 0.000 0.933 194 D HN 0.092 nan 8.370 nan 0.000 0.513 195 L N -0.588 120.630 121.223 -0.008 0.000 2.327 195 L HA 0.445 5.765 4.340 1.634 0.000 0.258 195 L C -0.460 176.385 176.870 -0.043 0.000 1.024 195 L CA -0.842 53.981 54.840 -0.029 0.000 0.825 195 L CB 2.505 44.526 42.059 -0.064 0.000 1.386 195 L HN -0.326 nan 8.230 nan 0.000 0.417 196 T N 2.349 116.874 114.554 -0.049 0.000 2.770 196 T HA 0.547 5.877 4.350 1.634 0.000 0.283 196 T C -0.973 173.668 174.700 -0.098 0.000 0.988 196 T CA -0.269 61.799 62.100 -0.054 0.000 0.957 196 T CB 1.383 70.241 68.868 -0.017 0.000 0.930 196 T HN 0.248 nan 8.240 nan 0.000 0.443 197 L N 6.798 127.923 121.223 -0.163 0.000 2.305 197 L HA 0.843 6.164 4.340 1.634 0.000 0.284 197 L C -0.466 176.273 176.870 -0.219 0.000 1.013 197 L CA -0.471 54.197 54.840 -0.286 0.000 0.819 197 L CB 0.882 42.596 42.059 -0.575 0.000 1.227 197 L HN 0.536 nan 8.230 nan 0.000 0.417 198 V N 1.348 121.232 119.914 -0.051 0.000 3.103 198 V HA 0.915 6.015 4.120 1.634 0.000 0.311 198 V C -0.788 175.524 176.094 0.363 0.000 1.322 198 V CA -0.396 62.013 62.300 0.181 0.000 1.063 198 V CB 1.535 33.434 31.823 0.126 0.000 1.090 198 V HN 0.874 nan 8.190 nan 0.000 0.462 199 S N -0.805 115.114 115.700 0.366 0.000 2.536 199 S HA 0.664 6.115 4.470 1.634 0.000 0.271 199 S C 0.147 174.861 174.600 0.191 0.000 1.134 199 S CA 0.192 58.591 58.200 0.333 0.000 0.897 199 S CB 1.933 65.346 63.200 0.356 0.000 1.094 199 S HN 2.141 nan 8.310 nan 0.000 0.473 200 S N 1.973 117.770 115.700 0.162 0.000 2.666 200 S HA 0.716 6.166 4.470 1.634 0.000 0.239 200 S C 0.201 174.871 174.600 0.117 0.000 1.031 200 S CA 0.202 58.469 58.200 0.112 0.000 1.015 200 S CB 0.345 63.596 63.200 0.086 0.000 0.981 200 S HN 1.423 nan 8.310 nan 0.000 0.547 201 A N 0.723 123.628 122.820 0.143 0.000 2.597 201 A HA 0.629 5.929 4.320 1.634 0.000 0.292 201 A C 0.198 177.855 177.584 0.122 0.000 1.057 201 A CA -0.582 51.546 52.037 0.151 0.000 0.674 201 A CB 0.232 19.362 19.000 0.216 0.000 1.278 201 A HN 0.059 nan 8.150 nan 0.000 0.416 202 E N -0.267 119.983 120.200 0.083 0.000 2.171 202 E HA -0.234 5.097 4.350 1.634 0.000 0.197 202 E C 0.154 176.576 176.600 -0.297 0.000 0.997 202 E CA 2.053 58.395 56.400 -0.096 0.000 0.810 202 E CB -0.182 29.449 29.700 -0.114 0.000 0.738 202 E HN 0.719 nan 8.360 nan 0.000 0.467 203 H N -0.548 118.534 119.070 0.019 0.000 2.486 203 H HA 0.171 5.707 4.556 1.634 0.000 0.284 203 H C -0.550 174.686 175.328 -0.153 0.000 1.103 203 H CA -0.369 55.570 56.048 -0.182 0.000 1.089 203 H CB 0.027 29.479 29.762 -0.517 0.000 1.603 203 H HN 0.138 nan 8.280 nan 0.000 0.557 204 N N 0.379 119.179 118.700 0.167 0.000 2.571 204 N HA 0.419 6.139 4.740 1.634 0.000 0.273 204 N C -1.144 174.560 175.510 0.323 0.000 1.340 204 N CA -1.046 52.116 53.050 0.187 0.000 0.789 204 N CB 1.688 40.327 38.487 0.253 0.000 1.514 204 N HN -0.000 nan 8.380 nan 0.000 0.499 205 F N -2.925 117.182 119.950 0.262 0.000 2.631 205 F HA 0.714 6.223 4.527 1.637 0.000 0.308 205 F C -1.063 174.838 175.800 0.167 0.000 1.097 205 F CA -0.862 57.299 58.000 0.269 0.000 0.952 205 F CB 1.667 40.862 39.000 0.324 0.000 1.307 205 F HN 0.447 nan 8.300 nan 0.000 0.450 206 E N 2.459 122.836 120.200 0.294 0.000 2.266 206 E HA 0.686 6.017 4.350 1.634 0.000 0.268 206 E C -1.605 175.056 176.600 0.101 0.000 0.879 206 E CA -0.973 55.517 56.400 0.151 0.000 0.762 206 E CB 3.180 32.937 29.700 0.095 0.000 1.199 206 E HN 0.629 nan 8.360 nan 0.000 0.422 207 L N 2.182 123.436 121.223 0.052 0.000 2.381 207 L HA 0.480 5.801 4.340 1.634 0.000 0.274 207 L C -0.377 176.494 176.870 0.000 0.000 0.988 207 L CA -0.438 54.377 54.840 -0.041 0.000 0.824 207 L CB 1.657 43.609 42.059 -0.178 0.000 1.263 207 L HN 0.618 nan 8.230 nan 0.000 0.410 208 S N 0.597 116.298 115.700 0.001 0.000 2.740 208 S HA 0.562 6.012 4.470 1.634 0.000 0.300 208 S C -0.407 174.215 174.600 0.036 0.000 1.147 208 S CA -0.787 57.443 58.200 0.050 0.000 0.871 208 S CB 1.752 64.990 63.200 0.062 0.000 1.173 208 S HN 0.413 nan 8.310 nan 0.000 0.510 209 S N -0.505 115.239 115.700 0.074 0.000 2.584 209 S HA 0.220 5.670 4.470 1.634 0.000 0.270 209 S C 1.354 175.981 174.600 0.045 0.000 1.346 209 S CA -0.273 57.965 58.200 0.064 0.000 1.018 209 S CB 0.609 63.869 63.200 0.099 0.000 0.899 209 S HN 0.790 nan 8.310 nan 0.000 0.542 210 R N 2.075 122.596 120.500 0.034 0.000 2.103 210 R HA -0.044 5.276 4.340 1.634 0.000 0.242 210 R C 1.466 177.784 176.300 0.031 0.000 1.142 210 R CA 2.019 58.133 56.100 0.023 0.000 0.960 210 R CB -0.341 29.972 30.300 0.022 0.000 0.858 210 R HN 0.657 nan 8.270 nan 0.000 0.439 211 K N -0.595 119.834 120.400 0.050 0.000 2.458 211 K HA 0.233 5.533 4.320 1.634 0.000 0.194 211 K C -0.422 176.214 176.600 0.059 0.000 1.024 211 K CA 0.426 56.744 56.287 0.051 0.000 1.108 211 K CB 0.651 33.193 32.500 0.070 0.000 0.846 211 K HN 0.143 nan 8.250 nan 0.000 0.518 212 A N 1.939 124.798 122.820 0.064 0.000 2.322 212 A HA 0.385 5.685 4.320 1.634 0.000 0.327 212 A C -0.277 177.328 177.584 0.035 0.000 1.394 212 A CA -0.496 51.581 52.037 0.066 0.000 0.921 212 A CB 0.320 19.378 19.000 0.096 0.000 1.153 212 A HN 0.138 nan 8.150 nan 0.000 0.523 213 S N 1.535 117.247 115.700 0.020 0.000 2.579 213 S HA 0.465 5.916 4.470 1.634 0.000 0.272 213 S C 0.392 174.993 174.600 0.001 0.000 1.141 213 S CA -0.780 57.426 58.200 0.010 0.000 0.843 213 S CB 1.324 64.529 63.200 0.008 0.000 1.122 213 S HN 0.473 nan 8.310 nan 0.000 0.468 214 K N 0.774 121.174 120.400 -0.000 0.000 2.097 214 K HA -0.041 5.260 4.320 1.634 0.000 0.206 214 K C 2.101 178.693 176.600 -0.014 0.000 1.049 214 K CA 1.607 57.890 56.287 -0.006 0.000 0.933 214 K CB -0.741 31.757 32.500 -0.003 0.000 0.717 214 K HN 0.779 nan 8.250 nan 0.000 0.442 215 G N 1.157 109.951 108.800 -0.010 0.000 2.402 215 G HA2 -0.260 4.681 3.960 1.634 0.000 0.216 215 G HA3 -0.260 4.681 3.960 1.634 0.000 0.216 215 G C 1.334 176.217 174.900 -0.028 0.000 1.162 215 G CA 0.388 45.478 45.100 -0.017 0.000 0.777 215 G HN 0.300 nan 8.290 nan 0.000 0.539 216 Q N 0.105 119.890 119.800 -0.025 0.000 2.119 216 Q HA 0.077 5.397 4.340 1.634 0.000 0.201 216 Q C 2.965 178.927 176.000 -0.062 0.000 0.972 216 Q CA 1.041 56.822 55.803 -0.038 0.000 0.847 216 Q CB -0.191 28.532 28.738 -0.025 0.000 0.903 216 Q HN 0.478 nan 8.270 nan 0.000 0.433 217 A N 0.804 123.592 122.820 -0.053 0.000 1.930 217 A HA -0.157 5.143 4.320 1.634 0.000 0.217 217 A C 2.009 179.540 177.584 -0.089 0.000 1.175 217 A CA 0.967 52.961 52.037 -0.070 0.000 0.627 217 A CB -0.496 18.485 19.000 -0.031 0.000 0.815 217 A HN 0.340 nan 8.150 nan 0.000 0.443 218 L N 0.002 121.181 121.223 -0.074 0.000 2.017 218 L HA -0.121 5.199 4.340 1.634 0.000 0.208 218 L C 2.154 178.960 176.870 -0.106 0.000 1.073 218 L CA 2.203 56.988 54.840 -0.091 0.000 0.745 218 L CB -0.600 41.419 42.059 -0.065 0.000 0.894 218 L HN 0.341 nan 8.230 nan 0.000 0.432 219 K N -0.842 119.508 120.400 -0.085 0.000 2.057 219 K HA -0.198 5.102 4.320 1.634 0.000 0.207 219 K C 2.302 178.842 176.600 -0.100 0.000 1.049 219 K CA 1.489 57.727 56.287 -0.082 0.000 0.931 219 K CB -0.268 32.196 32.500 -0.062 0.000 0.714 219 K HN 0.286 nan 8.250 nan 0.000 0.440 220 R N 0.960 121.391 120.500 -0.115 0.000 2.091 220 R HA -0.158 5.163 4.340 1.634 0.000 0.238 220 R C 2.301 178.518 176.300 -0.138 0.000 1.136 220 R CA 1.219 57.238 56.100 -0.134 0.000 0.959 220 R CB -0.216 29.968 30.300 -0.194 0.000 0.856 220 R HN 0.093 nan 8.270 nan 0.000 0.437 221 L N 0.486 121.603 121.223 -0.177 0.000 2.044 221 L HA 0.008 5.329 4.340 1.634 0.000 0.205 221 L C 2.275 178.981 176.870 -0.272 0.000 1.075 221 L CA 2.059 56.735 54.840 -0.273 0.000 0.747 221 L CB -0.724 41.105 42.059 -0.383 0.000 0.903 221 L HN 0.224 nan 8.230 nan 0.000 0.435 222 A N -0.447 122.245 122.820 -0.213 0.000 1.908 222 A HA -0.302 4.998 4.320 1.634 0.000 0.218 222 A C 2.460 179.967 177.584 -0.127 0.000 1.181 222 A CA 2.161 54.095 52.037 -0.172 0.000 0.627 222 A CB -0.686 18.238 19.000 -0.127 0.000 0.818 222 A HN 0.507 nan 8.150 nan 0.000 0.445 223 K N -0.534 119.804 120.400 -0.103 0.000 2.032 223 K HA -0.223 5.078 4.320 1.634 0.000 0.209 223 K C 2.226 178.791 176.600 -0.058 0.000 1.048 223 K CA 1.804 58.049 56.287 -0.070 0.000 0.927 223 K CB -0.234 32.230 32.500 -0.059 0.000 0.712 223 K HN 0.640 nan 8.250 nan 0.000 0.441 224 Q N 0.113 119.875 119.800 -0.064 0.000 2.167 224 Q HA -0.080 5.240 4.340 1.634 0.000 0.202 224 Q C 1.823 177.809 176.000 -0.024 0.000 0.970 224 Q CA 1.095 56.887 55.803 -0.019 0.000 0.855 224 Q CB 0.074 28.831 28.738 0.032 0.000 0.911 224 Q HN 0.369 nan 8.270 nan 0.000 0.438 225 L N 0.565 121.732 121.223 -0.093 0.000 2.591 225 L HA 0.053 5.374 4.340 1.634 0.000 0.228 225 L C -0.151 176.687 176.870 -0.053 0.000 1.133 225 L CA -0.193 54.595 54.840 -0.085 0.000 0.880 225 L CB -0.142 41.803 42.059 -0.190 0.000 1.033 225 L HN 0.265 nan 8.230 nan 0.000 0.450 226 N N 1.027 119.699 118.700 -0.048 0.000 2.758 226 N HA -0.175 5.545 4.740 1.634 0.000 0.248 226 N C -0.405 175.080 175.510 -0.042 0.000 1.076 226 N CA 0.855 53.885 53.050 -0.034 0.000 0.696 226 N CB -1.372 37.105 38.487 -0.016 0.000 0.979 226 N HN 0.349 nan 8.380 nan 0.000 0.550 227 I N 0.765 121.298 120.570 -0.062 0.000 2.355 227 I HA 0.294 5.444 4.170 1.634 0.000 0.288 227 I C -2.084 173.999 176.117 -0.057 0.000 0.999 227 I CA -1.880 59.383 61.300 -0.061 0.000 1.163 227 I CB 1.747 39.696 38.000 -0.085 0.000 1.316 227 I HN -0.274 nan 8.210 nan 0.000 0.454 228 P HA 0.116 nan 4.420 nan 0.000 0.268 228 P C 0.833 178.109 177.300 -0.041 0.000 1.205 228 P CA -0.174 62.904 63.100 -0.037 0.000 0.771 228 P CB 0.751 32.434 31.700 -0.028 0.000 0.858 229 L N 1.698 122.897 121.223 -0.039 0.000 2.191 229 L HA -0.202 5.118 4.340 1.634 0.000 0.212 229 L C 1.692 178.543 176.870 -0.032 0.000 1.103 229 L CA 1.516 56.332 54.840 -0.039 0.000 0.769 229 L CB -0.550 41.488 42.059 -0.035 0.000 0.908 229 L HN 0.392 nan 8.230 nan 0.000 0.438 230 E N 0.234 120.418 120.200 -0.026 0.000 2.265 230 E HA -0.169 5.162 4.350 1.634 0.000 0.196 230 E C 1.051 177.638 176.600 -0.022 0.000 0.996 230 E CA 0.793 57.180 56.400 -0.021 0.000 0.832 230 E CB -0.056 29.633 29.700 -0.017 0.000 0.756 230 E HN 0.448 nan 8.360 nan 0.000 0.491 231 E N 0.146 120.329 120.200 -0.028 0.000 2.496 231 E HA 0.090 5.421 4.350 1.634 0.000 0.202 231 E C -0.457 176.122 176.600 -0.035 0.000 1.021 231 E CA -0.065 56.317 56.400 -0.029 0.000 1.015 231 E CB 0.480 30.163 29.700 -0.029 0.000 1.102 231 E HN 0.129 nan 8.360 nan 0.000 0.452 232 T N -2.345 112.187 114.554 -0.036 0.000 2.893 232 T HA 0.797 6.128 4.350 1.634 0.000 0.291 232 T C -0.399 174.283 174.700 -0.029 0.000 1.028 232 T CA -0.957 61.118 62.100 -0.041 0.000 0.995 232 T CB 2.236 71.072 68.868 -0.054 0.000 1.051 232 T HN 0.005 nan 8.240 nan 0.000 0.470 233 A N 1.039 123.843 122.820 -0.026 0.000 2.454 233 A HA 1.005 6.305 4.320 1.634 0.000 0.302 233 A C -0.591 176.986 177.584 -0.013 0.000 1.079 233 A CA -0.816 51.212 52.037 -0.015 0.000 0.731 233 A CB 1.506 20.499 19.000 -0.011 0.000 1.299 233 A HN 1.758 nan 8.150 nan 0.000 0.413 234 A N 0.301 123.118 122.820 -0.005 0.000 2.455 234 A HA 0.757 6.058 4.320 1.634 0.000 0.300 234 A C -1.325 176.264 177.584 0.008 0.000 1.040 234 A CA -0.489 51.548 52.037 -0.001 0.000 0.697 234 A CB 1.558 20.555 19.000 -0.006 0.000 1.265 234 A HN 2.111 nan 8.150 nan 0.000 0.407 235 V N 1.385 121.307 119.914 0.013 0.000 2.789 235 V HA 0.964 6.064 4.120 1.634 0.000 0.311 235 V C 0.081 176.185 176.094 0.016 0.000 1.073 235 V CA 0.724 63.036 62.300 0.019 0.000 0.921 235 V CB 1.907 33.747 31.823 0.027 0.000 1.009 235 V HN 1.973 nan 8.190 nan 0.000 0.426 236 G N 3.808 112.617 108.800 0.015 0.000 2.559 236 G HA2 0.478 5.418 3.960 1.634 0.000 0.291 236 G HA3 0.478 5.418 3.960 1.634 0.000 0.291 236 G C -0.606 174.300 174.900 0.009 0.000 1.424 236 G CA 0.295 45.401 45.100 0.010 0.000 0.786 236 G HN 0.742 nan 8.290 nan 0.000 0.485 237 D N -1.916 118.487 120.400 0.005 0.000 2.457 237 D HA 0.101 5.722 4.640 1.634 0.000 0.254 237 D C 1.140 177.447 176.300 0.011 0.000 1.097 237 D CA 0.820 54.823 54.000 0.006 0.000 0.870 237 D CB 0.297 41.096 40.800 -0.001 0.000 1.253 237 D HN 0.537 nan 8.370 nan 0.000 0.500 238 S N 0.142 115.851 115.700 0.015 0.000 2.722 238 S HA 0.337 5.787 4.470 1.634 0.000 0.292 238 S C 1.074 175.696 174.600 0.035 0.000 1.135 238 S CA -0.767 57.449 58.200 0.026 0.000 1.003 238 S CB 2.149 65.367 63.200 0.031 0.000 1.067 238 S HN 0.014 nan 8.310 nan 0.000 0.546 239 L N 1.625 122.877 121.223 0.048 0.000 2.127 239 L HA -0.145 5.176 4.340 1.634 0.000 0.211 239 L C 2.039 178.958 176.870 0.083 0.000 1.089 239 L CA 2.090 56.970 54.840 0.067 0.000 0.757 239 L CB -1.226 40.883 42.059 0.084 0.000 0.899 239 L HN 0.923 nan 8.230 nan 0.000 0.434 240 N N -1.873 116.875 118.700 0.081 0.000 2.573 240 N HA -0.153 5.567 4.740 1.634 0.000 0.187 240 N C 0.793 176.328 175.510 0.041 0.000 1.107 240 N CA 1.096 54.188 53.050 0.069 0.000 0.918 240 N CB -0.631 37.891 38.487 0.059 0.000 0.966 240 N HN 0.409 nan 8.380 nan 0.000 0.448 241 D N 0.480 120.901 120.400 0.034 0.000 2.354 241 D HA -0.026 5.594 4.640 1.634 0.000 0.209 241 D C 1.611 177.925 176.300 0.023 0.000 1.015 241 D CA 0.112 54.125 54.000 0.022 0.000 0.867 241 D CB 0.238 41.048 40.800 0.016 0.000 0.933 241 D HN 0.417 nan 8.370 nan 0.000 0.520 242 K N 1.545 121.965 120.400 0.032 0.000 2.034 242 K HA -0.149 5.152 4.320 1.634 0.000 0.214 242 K C 1.148 177.762 176.600 0.023 0.000 1.051 242 K CA 1.170 57.475 56.287 0.030 0.000 0.931 242 K CB 0.035 32.561 32.500 0.043 0.000 0.715 242 K HN 0.167 nan 8.250 nan 0.000 0.446 246 E N 0.591 120.793 120.200 0.003 0.000 2.106 246 E HA -0.096 5.235 4.350 1.634 0.000 0.192 246 E C 1.992 178.590 176.600 -0.004 0.000 0.984 246 E CA 1.317 57.718 56.400 0.002 0.000 0.806 246 E CB -0.050 29.654 29.700 0.006 0.000 0.750 246 E HN 0.504 nan 8.360 nan 0.000 0.458 247 A N 1.711 124.526 122.820 -0.008 0.000 1.929 247 A HA 0.124 5.424 4.320 1.634 0.000 0.216 247 A C 1.515 179.087 177.584 -0.020 0.000 1.176 247 A CA 0.833 52.860 52.037 -0.016 0.000 0.628 247 A CB -0.331 18.656 19.000 -0.022 0.000 0.816 247 A HN 0.248 nan 8.150 nan 0.000 0.444 248 A N -0.995 121.814 122.820 -0.019 0.000 2.425 248 A HA 0.462 5.762 4.320 1.634 0.000 0.242 248 A C 1.600 179.174 177.584 -0.016 0.000 1.077 248 A CA 0.185 52.209 52.037 -0.021 0.000 0.781 248 A CB -0.087 18.902 19.000 -0.018 0.000 1.020 248 A HN 0.701 nan 8.150 nan 0.000 0.494 249 G N 0.455 109.244 108.800 -0.019 0.000 2.422 249 G HA2 -0.032 4.908 3.960 1.634 0.000 0.218 249 G HA3 -0.032 4.908 3.960 1.634 0.000 0.218 249 G C 0.628 175.523 174.900 -0.009 0.000 1.146 249 G CA 0.762 45.853 45.100 -0.015 0.000 0.769 249 G HN 0.659 nan 8.290 nan 0.000 0.547 250 K N 0.358 120.753 120.400 -0.008 0.000 2.502 250 K HA 0.456 5.757 4.320 1.634 0.000 0.254 250 K C -0.677 175.923 176.600 0.001 0.000 0.947 250 K CA -0.589 55.696 56.287 -0.002 0.000 0.834 250 K CB 2.109 34.608 32.500 -0.002 0.000 1.112 250 K HN 0.110 nan 8.250 nan 0.000 0.427 251 G N 1.795 110.597 108.800 0.004 0.000 2.322 251 G HA2 0.458 5.399 3.960 1.634 0.000 0.309 251 G HA3 0.458 5.399 3.960 1.634 0.000 0.309 251 G C -0.594 174.314 174.900 0.014 0.000 1.121 251 G CA -0.355 44.750 45.100 0.007 0.000 0.886 251 G HN 0.296 nan 8.290 nan 0.000 0.447 252 V N 1.744 121.669 119.914 0.017 0.000 2.495 252 V HA 0.745 5.845 4.120 1.634 0.000 0.298 252 V C 0.576 176.685 176.094 0.025 0.000 1.031 252 V CA -0.662 61.654 62.300 0.026 0.000 0.871 252 V CB 1.112 32.956 31.823 0.035 0.000 0.988 252 V HN 1.060 nan 8.190 nan 0.000 0.432 256 N N 1.551 120.243 118.700 -0.013 0.000 2.268 256 N HA 0.417 6.138 4.740 1.634 0.000 0.204 256 N C 0.816 176.326 175.510 -0.000 0.000 1.124 256 N CA 0.506 53.552 53.050 -0.006 0.000 0.838 256 N CB 0.696 39.180 38.487 -0.006 0.000 0.994 256 N HN 0.465 nan 8.380 nan 0.000 0.489 257 A N 1.380 124.200 122.820 -0.001 0.000 2.406 257 A HA 0.259 5.559 4.320 1.634 0.000 0.243 257 A C 0.537 178.123 177.584 0.003 0.000 1.082 257 A CA -0.417 51.622 52.037 0.003 0.000 0.786 257 A CB 0.362 19.365 19.000 0.005 0.000 1.029 257 A HN 0.326 nan 8.150 nan 0.000 0.495 258 R N 0.204 120.707 120.500 0.005 0.000 2.734 258 R HA 0.079 5.399 4.340 1.634 0.000 0.266 258 R C 0.695 176.995 176.300 -0.001 0.000 1.044 258 R CA -0.417 55.684 56.100 0.001 0.000 1.128 258 R CB 0.371 30.671 30.300 -0.000 0.000 1.010 258 R HN 0.769 nan 8.270 nan 0.000 0.461 259 E N 1.835 122.032 120.200 -0.006 0.000 2.118 259 E HA -0.206 5.125 4.350 1.634 0.000 0.195 259 E C 1.286 177.884 176.600 -0.004 0.000 0.992 259 E CA 1.830 58.226 56.400 -0.005 0.000 0.804 259 E CB -0.205 29.490 29.700 -0.009 0.000 0.741 259 E HN 0.658 nan 8.360 nan 0.000 0.458 260 D N 0.293 120.689 120.400 -0.006 0.000 2.219 260 D HA -0.135 5.486 4.640 1.634 0.000 0.205 260 D C 1.770 178.073 176.300 0.005 0.000 0.970 260 D CA 0.494 54.492 54.000 -0.002 0.000 0.851 260 D CB -0.252 40.545 40.800 -0.005 0.000 0.943 260 D HN 0.116 nan 8.370 nan 0.000 0.488 261 I N 0.726 121.300 120.570 0.007 0.000 2.286 261 I HA -0.117 5.033 4.170 1.634 0.000 0.245 261 I C 2.132 178.254 176.117 0.009 0.000 1.104 261 I CA 0.931 62.238 61.300 0.011 0.000 1.397 261 I CB -0.636 37.371 38.000 0.012 0.000 1.072 261 I HN 0.069 nan 8.210 nan 0.000 0.417 262 K N 0.293 120.697 120.400 0.006 0.000 2.097 262 K HA -0.158 5.143 4.320 1.634 0.000 0.206 262 K C 2.314 178.918 176.600 0.007 0.000 1.049 262 K CA 1.528 57.819 56.287 0.006 0.000 0.933 262 K CB -0.182 32.319 32.500 0.003 0.000 0.717 262 K HN 0.144 nan 8.250 nan 0.000 0.442 263 S N 1.728 117.431 115.700 0.005 0.000 2.370 263 S HA -0.135 5.315 4.470 1.634 0.000 0.226 263 S C 1.910 176.514 174.600 0.007 0.000 1.033 263 S CA 1.431 59.633 58.200 0.005 0.000 1.011 263 S CB -0.262 62.939 63.200 0.003 0.000 0.852 263 S HN 0.423 nan 8.310 nan 0.000 0.457 264 I N -0.549 120.026 120.570 0.009 0.000 3.578 264 I HA 0.415 5.566 4.170 1.634 0.000 0.295 264 I C 0.770 176.893 176.117 0.010 0.000 1.280 264 I CA -0.184 61.121 61.300 0.010 0.000 1.347 264 I CB -0.462 37.545 38.000 0.012 0.000 1.051 264 I HN 0.241 nan 8.210 nan 0.000 0.460 265 A N 1.730 124.557 122.820 0.011 0.000 2.386 265 A HA 0.145 5.445 4.320 1.634 0.000 0.248 265 A C 0.637 178.229 177.584 0.013 0.000 1.082 265 A CA -0.097 51.947 52.037 0.012 0.000 0.789 265 A CB 0.185 19.194 19.000 0.015 0.000 1.025 265 A HN 0.410 nan 8.150 nan 0.000 0.490 266 D N 0.152 120.560 120.400 0.014 0.000 2.346 266 D HA 0.317 5.937 4.640 1.634 0.000 0.206 266 D C 0.519 176.831 176.300 0.019 0.000 1.001 266 D CA 1.456 55.464 54.000 0.014 0.000 0.871 266 D CB 0.385 41.191 40.800 0.011 0.000 0.943 266 D HN 0.672 nan 8.370 nan 0.000 0.518 267 A N 0.275 123.110 122.820 0.025 0.000 2.594 267 A HA 0.580 5.881 4.320 1.634 0.000 0.295 267 A C -1.274 176.334 177.584 0.040 0.000 1.071 267 A CA -0.548 51.511 52.037 0.036 0.000 0.685 267 A CB 1.940 20.966 19.000 0.044 0.000 1.285 267 A HN -0.098 nan 8.150 nan 0.000 0.405 268 V N 0.635 120.578 119.914 0.049 0.000 2.638 268 V HA 0.742 5.843 4.120 1.634 0.000 0.306 268 V C 0.313 176.441 176.094 0.057 0.000 1.052 268 V CA -0.220 62.103 62.300 0.039 0.000 0.885 268 V CB 1.665 33.499 31.823 0.018 0.000 0.999 268 V HN 1.124 nan 8.190 nan 0.000 0.424 269 T N 3.533 118.118 114.554 0.052 0.000 2.844 269 T HA 0.713 6.044 4.350 1.634 0.000 0.274 269 T C 0.005 174.658 174.700 -0.078 0.000 0.991 269 T CA -0.538 61.592 62.100 0.050 0.000 0.983 269 T CB 0.973 69.951 68.868 0.182 0.000 1.310 269 T HN 0.419 nan 8.240 nan 0.000 0.596 270 L N 1.577 122.698 121.223 -0.171 0.000 2.470 270 L HA 0.338 5.658 4.340 1.634 0.000 0.243 270 L C 1.336 178.165 176.870 -0.069 0.000 1.227 270 L CA -0.867 53.880 54.840 -0.156 0.000 0.824 270 L CB 0.031 41.977 42.059 -0.189 0.000 1.175 270 L HN 0.834 nan 8.230 nan 0.000 0.503 271 T N -2.247 112.265 114.554 -0.071 0.000 2.813 271 T HA 0.006 5.336 4.350 1.634 0.000 0.297 271 T C 1.136 175.804 174.700 -0.053 0.000 1.036 271 T CA -0.294 61.775 62.100 -0.052 0.000 1.044 271 T CB 0.447 69.284 68.868 -0.053 0.000 0.993 271 T HN 0.731 nan 8.240 nan 0.000 0.535 272 N N 1.226 119.902 118.700 -0.040 0.000 2.104 272 N HA -0.174 5.547 4.740 1.634 0.000 0.190 272 N C 0.974 176.438 175.510 -0.077 0.000 1.024 272 N CA 1.650 54.677 53.050 -0.037 0.000 0.853 272 N CB -0.906 37.560 38.487 -0.035 0.000 1.008 272 N HN 0.656 nan 8.380 nan 0.000 0.424 273 D N 0.754 121.095 120.400 -0.098 0.000 2.219 273 D HA -0.082 5.538 4.640 1.634 0.000 0.205 273 D C 0.684 176.765 176.300 -0.365 0.000 0.970 273 D CA 0.792 54.699 54.000 -0.156 0.000 0.851 273 D CB -0.155 40.593 40.800 -0.087 0.000 0.943 273 D HN 0.594 nan 8.370 nan 0.000 0.488 274 E N -0.291 119.726 120.200 -0.304 0.000 2.368 274 E HA 0.059 5.390 4.350 1.634 0.000 0.188 274 E C -0.621 175.787 176.600 -0.321 0.000 1.061 274 E CA -0.167 56.017 56.400 -0.361 0.000 0.933 274 E CB -0.240 29.367 29.700 -0.155 0.000 1.091 274 E HN 0.446 nan 8.360 nan 0.000 0.458 275 H N -1.806 117.281 119.070 0.028 0.000 2.819 275 H HA -0.156 5.381 4.556 1.634 0.000 0.315 275 H C 1.436 176.806 175.328 0.070 0.000 1.242 275 H CA -0.125 55.950 56.048 0.044 0.000 1.157 275 H CB -1.755 28.038 29.762 0.052 0.000 1.451 275 H HN 0.426 nan 8.280 nan 0.000 0.430 276 G N 0.030 108.887 108.800 0.094 0.000 2.469 276 G HA2 -0.241 4.700 3.960 1.634 0.000 0.220 276 G HA3 -0.241 4.700 3.960 1.634 0.000 0.220 276 G C 1.694 176.683 174.900 0.148 0.000 1.136 276 G CA 1.173 46.336 45.100 0.105 0.000 0.759 276 G HN 0.376 nan 8.290 nan 0.000 0.562 277 V N 1.412 121.394 119.914 0.113 0.000 2.343 277 V HA -0.135 4.965 4.120 1.634 0.000 0.247 277 V C 3.314 179.463 176.094 0.091 0.000 1.051 277 V CA 2.054 64.408 62.300 0.089 0.000 1.036 277 V CB -0.854 31.007 31.823 0.064 0.000 0.654 277 V HN 0.489 nan 8.190 nan 0.000 0.451 278 A N -0.963 121.925 122.820 0.114 0.000 1.902 278 A HA -0.184 5.117 4.320 1.634 0.000 0.217 278 A C 1.645 179.290 177.584 0.103 0.000 1.181 278 A CA 1.167 53.254 52.037 0.082 0.000 0.623 278 A CB -0.732 18.317 19.000 0.082 0.000 0.818 278 A HN 0.697 nan 8.150 nan 0.000 0.443 283 H N 0.112 119.015 119.070 -0.279 0.000 2.916 283 H HA 0.362 5.899 4.556 1.634 0.000 0.262 283 H C 1.008 176.194 175.328 -0.236 0.000 1.178 283 H CA 0.149 56.010 56.048 -0.311 0.000 1.090 283 H CB 1.061 30.512 29.762 -0.518 0.000 1.657 283 H HN 0.026 nan 8.280 nan 0.000 0.601 284 L N -0.186 120.977 121.223 -0.099 0.000 3.154 284 L HA 0.258 5.578 4.340 1.634 0.000 0.280 284 L C 0.273 177.131 176.870 -0.021 0.000 1.134 284 L CA 0.363 55.188 54.840 -0.024 0.000 1.037 284 L CB 1.054 43.124 42.059 0.017 0.000 1.571 284 L HN -0.043 nan 8.230 nan 0.000 0.576 285 L N 0.000 121.197 121.223 -0.044 0.000 2.949 285 L HA 0.000 5.321 4.340 1.634 0.000 0.249 285 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 285 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502