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 2ea1_1_A DATA FIRST_RESID 1 DATA SEQUENCE LALQAKQYGD FDRYVLALSW QTGFcQSQHD RNRNERDEcR LQTETTNKAD DATA SEQUENCE FLTVHGLWPG LPKSVAARGV DERRWMRFGc ATRPIPNLPE ARASRMcSSP DATA SEQUENCE ETGLSLETAA KLSEVMPGAG GRScLERYEY AKHGAcFGFD PDAYFGTMVR DATA SEQUENCE LNQEIKESEA GKFLADNYGK TVSRRDFDAA FAKSWGKENV KAVKLTcQGN DATA SEQUENCE PAYLTEIQIS IKADAINAPL SANSFLPQPH PGNcGKTFVI DKAGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.855 54.840 0.024 0.000 0.813 1 L CB 0.000 42.082 42.059 0.039 0.000 0.961 2 A N 1.388 124.219 122.820 0.018 0.000 2.407 2 A HA 0.604 4.904 4.320 -0.034 0.000 0.248 2 A C -0.446 177.150 177.584 0.020 0.000 1.082 2 A CA -0.282 51.759 52.037 0.006 0.000 0.785 2 A CB 0.645 19.651 19.000 0.009 0.000 1.020 2 A HN 0.840 nan 8.150 nan 0.000 0.489 3 L N 1.277 122.489 121.223 -0.018 0.000 2.319 3 L HA 0.558 4.878 4.340 -0.034 0.000 0.280 3 L C -0.116 176.799 176.870 0.076 0.000 1.099 3 L CA 0.484 55.308 54.840 -0.026 0.000 0.828 3 L CB 0.917 42.853 42.059 -0.206 0.000 1.150 3 L HN 0.798 nan 8.230 nan 0.000 0.442 4 Q N 3.925 123.855 119.800 0.217 0.000 2.284 4 Q HA 0.729 5.049 4.340 -0.034 0.000 0.269 4 Q C -1.373 174.936 176.000 0.515 0.000 1.026 4 Q CA -0.332 55.649 55.803 0.297 0.000 0.831 4 Q CB 2.014 30.857 28.738 0.176 0.000 1.322 4 Q HN 0.906 nan 8.270 nan 0.000 0.419 5 A N 3.367 126.521 122.820 0.557 0.000 2.366 5 A HA 0.349 4.648 4.320 -0.034 0.000 0.272 5 A C -0.025 177.702 177.584 0.237 0.000 1.135 5 A CA -0.191 52.111 52.037 0.442 0.000 0.804 5 A CB 0.446 19.748 19.000 0.502 0.000 1.064 5 A HN 0.910 nan 8.150 nan 0.000 0.499 6 K N 0.384 120.879 120.400 0.158 0.000 2.314 6 K HA 0.031 4.331 4.320 -0.034 0.000 0.198 6 K C 0.389 177.003 176.600 0.022 0.000 1.045 6 K CA 0.856 57.194 56.287 0.084 0.000 0.988 6 K CB 0.144 32.687 32.500 0.071 0.000 0.783 6 K HN 0.916 nan 8.250 nan 0.000 0.484 7 Q N -1.606 118.208 119.800 0.024 0.000 2.511 7 Q HA 0.228 4.548 4.340 -0.034 0.000 0.289 7 Q C -0.737 175.298 176.000 0.057 0.000 1.021 7 Q CA -1.052 54.681 55.803 -0.116 0.000 0.785 7 Q CB 0.690 29.245 28.738 -0.306 0.000 1.472 7 Q HN 0.130 nan 8.270 nan 0.000 0.411 8 Y N -0.521 119.810 120.300 0.052 0.000 3.978 8 Y HA -0.278 4.252 4.550 -0.033 0.000 0.219 8 Y C 1.415 177.560 175.900 0.408 0.000 1.153 8 Y CA 0.500 58.676 58.100 0.127 0.000 1.718 8 Y CB -1.508 36.895 38.460 -0.095 0.000 1.541 8 Y HN 0.992 nan 8.280 nan 0.000 0.640 9 G N 0.513 109.514 108.800 0.335 0.000 2.776 9 G HA2 -0.161 3.779 3.960 -0.034 0.000 0.209 9 G HA3 -0.161 3.779 3.960 -0.034 0.000 0.209 9 G C 0.745 175.573 174.900 -0.120 0.000 1.145 9 G CA 0.595 45.810 45.100 0.191 0.000 0.791 9 G HN 0.626 nan 8.290 nan 0.000 0.530 10 D N 0.706 121.141 120.400 0.058 0.000 3.008 10 D HA 0.141 4.761 4.640 -0.034 0.000 0.242 10 D C 0.029 176.328 176.300 -0.001 0.000 1.222 10 D CA -0.653 53.325 54.000 -0.037 0.000 0.883 10 D CB -0.874 39.931 40.800 0.009 0.000 1.110 10 D HN 0.348 nan 8.370 nan 0.000 0.455 11 F N -0.789 119.124 119.950 -0.062 0.000 2.556 11 F HA 0.462 4.969 4.527 -0.033 0.000 0.327 11 F C 0.828 176.553 175.800 -0.126 0.000 1.059 11 F CA -1.340 56.585 58.000 -0.125 0.000 0.953 11 F CB 1.081 39.969 39.000 -0.186 0.000 1.227 11 F HN -0.237 nan 8.300 nan 0.000 0.478 12 D N -0.105 120.340 120.400 0.076 0.000 2.379 12 D HA 0.102 4.722 4.640 -0.034 0.000 0.208 12 D C 0.086 176.422 176.300 0.059 0.000 1.065 12 D CA 0.124 54.124 54.000 -0.001 0.000 0.848 12 D CB 0.224 41.030 40.800 0.010 0.000 0.949 12 D HN 0.778 nan 8.370 nan 0.000 0.509 13 R N -1.720 118.881 120.500 0.168 0.000 2.692 13 R HA 0.498 4.817 4.340 -0.034 0.000 0.269 13 R C -1.858 174.510 176.300 0.113 0.000 1.030 13 R CA -0.886 55.308 56.100 0.156 0.000 0.882 13 R CB 0.553 30.936 30.300 0.138 0.000 1.250 13 R HN -0.124 nan 8.270 nan 0.000 0.465 14 Y N 0.120 120.520 120.300 0.167 0.000 2.468 14 Y HA 0.528 5.057 4.550 -0.034 0.000 0.342 14 Y C -0.274 175.661 175.900 0.058 0.000 1.021 14 Y CA -0.985 57.178 58.100 0.104 0.000 1.079 14 Y CB 2.751 41.239 38.460 0.047 0.000 1.226 14 Y HN 0.261 nan 8.280 nan 0.000 0.460 15 V N 4.387 124.427 119.914 0.211 0.000 2.347 15 V HA 0.223 4.323 4.120 -0.034 0.000 0.280 15 V C -0.667 175.319 176.094 -0.179 0.000 1.021 15 V CA -0.735 61.603 62.300 0.064 0.000 0.847 15 V CB 1.286 33.204 31.823 0.159 0.000 0.990 15 V HN 0.496 nan 8.190 nan 0.000 0.444 16 L N 5.985 127.102 121.223 -0.176 0.000 2.315 16 L HA 0.684 5.004 4.340 -0.034 0.000 0.283 16 L C 0.454 177.091 176.870 -0.389 0.000 1.089 16 L CA 0.278 54.944 54.840 -0.290 0.000 0.833 16 L CB 0.689 42.660 42.059 -0.147 0.000 1.170 16 L HN 0.711 nan 8.230 nan 0.000 0.442 17 A N 7.187 129.605 122.820 -0.669 0.000 2.258 17 A HA 0.715 5.014 4.320 -0.034 0.000 0.316 17 A C -0.941 176.474 177.584 -0.282 0.000 1.279 17 A CA -0.540 51.109 52.037 -0.646 0.000 0.876 17 A CB 0.251 18.355 19.000 -1.493 0.000 1.170 17 A HN 0.722 nan 8.150 nan 0.000 0.520 18 L N 1.808 122.969 121.223 -0.104 0.000 2.346 18 L HA 0.543 4.863 4.340 -0.034 0.000 0.274 18 L C 0.115 176.997 176.870 0.020 0.000 1.007 18 L CA -0.540 54.294 54.840 -0.011 0.000 0.818 18 L CB 2.318 44.408 42.059 0.053 0.000 1.284 18 L HN 0.590 nan 8.230 nan 0.000 0.424 19 S N 1.110 116.785 115.700 -0.041 0.000 2.475 19 S HA 0.299 4.749 4.470 -0.034 0.000 0.298 19 S C -0.937 173.732 174.600 0.115 0.000 1.119 19 S CA -0.547 57.589 58.200 -0.105 0.000 1.085 19 S CB 1.315 64.155 63.200 -0.601 0.000 1.028 19 S HN 0.591 nan 8.310 nan 0.000 0.489 20 W N 4.704 126.016 121.300 0.020 0.000 2.318 20 W HA 0.155 4.793 4.660 -0.037 0.000 0.362 20 W C 0.756 177.353 176.519 0.131 0.000 0.978 20 W CA -0.553 56.862 57.345 0.118 0.000 1.509 20 W CB 0.485 30.033 29.460 0.147 0.000 1.437 20 W HN 0.855 nan 8.180 nan 0.000 0.361 21 Q N 2.440 122.152 119.800 -0.146 0.000 2.291 21 Q HA -0.196 4.124 4.340 -0.034 0.000 0.205 21 Q C 2.176 178.136 176.000 -0.067 0.000 0.970 21 Q CA 2.716 58.498 55.803 -0.035 0.000 0.876 21 Q CB -0.126 28.605 28.738 -0.011 0.000 0.935 21 Q HN 0.500 nan 8.270 nan 0.000 0.455 22 T N -3.592 110.744 114.554 -0.363 0.000 2.803 22 T HA -0.115 4.215 4.350 -0.034 0.000 0.269 22 T C 1.599 176.217 174.700 -0.135 0.000 1.052 22 T CA 1.183 63.072 62.100 -0.353 0.000 1.136 22 T CB -0.581 67.909 68.868 -0.629 0.000 0.864 22 T HN 0.362 nan 8.240 nan 0.000 0.467 23 G N -0.966 107.854 108.800 0.035 0.000 3.189 23 G HA2 0.279 4.218 3.960 -0.034 0.000 0.225 23 G HA3 0.279 4.218 3.960 -0.034 0.000 0.225 23 G C 0.687 175.720 174.900 0.223 0.000 1.159 23 G CA -0.426 44.801 45.100 0.211 0.000 0.763 23 G HN 0.413 nan 8.290 nan 0.000 0.549 24 F N 0.350 120.267 119.950 -0.056 0.000 2.743 24 F HA 0.195 4.701 4.527 -0.035 0.000 0.297 24 F C 1.802 177.499 175.800 -0.173 0.000 1.131 24 F CA -0.346 57.603 58.000 -0.086 0.000 1.426 24 F CB 0.392 39.344 39.000 -0.079 0.000 1.116 24 F HN 0.192 nan 8.300 nan 0.000 0.583 25 c N -1.586 116.871 118.600 -0.239 0.000 3.364 25 c HA 0.146 4.695 4.570 -0.034 0.000 0.340 25 c C 2.297 175.790 174.090 -0.995 0.000 1.336 25 c CA 0.131 56.065 56.329 -0.659 0.000 1.778 25 c CB -0.436 41.650 42.510 -0.706 0.000 2.398 25 c HN 0.455 nan 8.230 nan 0.000 0.667 26 Q N 2.735 122.232 119.800 -0.504 0.000 2.269 26 Q HA -0.076 4.243 4.340 -0.034 0.000 0.201 26 Q C 2.060 178.055 176.000 -0.008 0.000 0.946 26 Q CA 2.123 57.780 55.803 -0.244 0.000 0.877 26 Q CB -0.142 28.485 28.738 -0.186 0.000 0.963 26 Q HN 0.661 nan 8.270 nan 0.000 0.472 27 S N -0.191 115.526 115.700 0.029 0.000 2.383 27 S HA -0.095 4.355 4.470 -0.034 0.000 0.227 27 S C 1.502 176.108 174.600 0.011 0.000 1.026 27 S CA 0.747 59.006 58.200 0.098 0.000 0.981 27 S CB -0.210 63.039 63.200 0.083 0.000 0.818 27 S HN 0.389 nan 8.310 nan 0.000 0.472 28 Q N -0.006 119.746 119.800 -0.080 0.000 2.247 28 Q HA 0.192 4.512 4.340 -0.034 0.000 0.205 28 Q C 0.585 176.591 176.000 0.011 0.000 0.896 28 Q CA 0.358 56.117 55.803 -0.074 0.000 0.950 28 Q CB 0.044 28.694 28.738 -0.148 0.000 1.054 28 Q HN 0.874 nan 8.270 nan 0.000 0.482 29 H N -0.780 118.258 119.070 -0.054 0.000 3.017 29 H HA 0.094 4.629 4.556 -0.035 0.000 0.255 29 H C 0.765 176.116 175.328 0.037 0.000 0.990 29 H CA 0.471 56.539 56.048 0.033 0.000 1.205 29 H CB 0.914 30.751 29.762 0.126 0.000 1.460 29 H HN 0.009 nan 8.280 nan 0.000 0.478 30 D N 0.020 120.457 120.400 0.062 0.000 2.106 30 D HA -0.012 4.608 4.640 -0.034 0.000 0.203 30 D C 1.896 178.193 176.300 -0.006 0.000 0.977 30 D CA 1.132 55.160 54.000 0.047 0.000 0.844 30 D CB 0.161 41.056 40.800 0.158 0.000 1.002 30 D HN 0.263 nan 8.370 nan 0.000 0.461 31 R N 0.149 120.650 120.500 0.002 0.000 2.153 31 R HA 0.080 4.400 4.340 -0.034 0.000 0.218 31 R C -0.089 176.189 176.300 -0.037 0.000 1.072 31 R CA 0.258 56.348 56.100 -0.017 0.000 0.990 31 R CB -0.305 29.986 30.300 -0.015 0.000 0.889 31 R HN 0.100 nan 8.270 nan 0.000 0.452 32 N N 0.987 119.660 118.700 -0.045 0.000 2.438 32 N HA -0.180 4.540 4.740 -0.034 0.000 0.295 32 N C 0.003 175.491 175.510 -0.036 0.000 1.416 32 N CA 0.737 53.759 53.050 -0.048 0.000 0.646 32 N CB -0.137 38.303 38.487 -0.078 0.000 0.955 32 N HN 0.433 nan 8.380 nan 0.000 0.502 33 R N 1.048 121.527 120.500 -0.035 0.000 3.749 33 R HA 0.213 4.533 4.340 -0.034 0.000 0.142 33 R C 0.010 176.288 176.300 -0.036 0.000 0.750 33 R CA -0.086 55.991 56.100 -0.038 0.000 1.004 33 R CB 0.348 30.618 30.300 -0.049 0.000 1.509 33 R HN 0.419 nan 8.270 nan 0.000 0.494 34 N N 0.362 119.033 118.700 -0.048 0.000 2.405 34 N HA 0.140 4.860 4.740 -0.034 0.000 0.274 34 N C -2.043 173.435 175.510 -0.053 0.000 1.170 34 N CA -0.403 52.620 53.050 -0.045 0.000 0.848 34 N CB 2.138 40.590 38.487 -0.058 0.000 1.629 34 N HN -0.076 nan 8.380 nan 0.000 0.481 35 E N 1.016 121.203 120.200 -0.023 0.000 2.235 35 E HA 0.621 4.950 4.350 -0.034 0.000 0.265 35 E C -1.136 175.451 176.600 -0.022 0.000 0.940 35 E CA -0.399 55.993 56.400 -0.013 0.000 0.819 35 E CB 1.068 30.803 29.700 0.058 0.000 1.206 35 E HN 0.509 nan 8.360 nan 0.000 0.409 36 R N 1.127 121.612 120.500 -0.024 0.000 2.854 36 R HA 0.333 4.652 4.340 -0.034 0.000 0.271 36 R C -0.845 175.461 176.300 0.009 0.000 0.994 36 R CA -0.835 55.254 56.100 -0.018 0.000 0.945 36 R CB 0.918 31.192 30.300 -0.044 0.000 1.194 36 R HN 0.366 nan 8.270 nan 0.000 0.476 37 D N 2.044 122.451 120.400 0.011 0.000 2.848 37 D HA -0.042 4.578 4.640 -0.034 0.000 0.232 37 D C 0.177 176.492 176.300 0.025 0.000 1.107 37 D CA 0.469 54.480 54.000 0.019 0.000 1.020 37 D CB 0.169 40.978 40.800 0.014 0.000 1.148 37 D HN 0.695 nan 8.370 nan 0.000 0.453 38 E N -1.866 118.355 120.200 0.035 0.000 3.297 38 E HA -0.022 4.307 4.350 -0.034 0.000 0.232 38 E C 1.360 177.998 176.600 0.064 0.000 1.143 38 E CA -0.208 56.219 56.400 0.046 0.000 1.741 38 E CB -0.682 29.048 29.700 0.051 0.000 1.925 38 E HN 0.160 nan 8.360 nan 0.000 0.924 39 c N 2.565 121.211 118.600 0.077 0.000 2.472 39 c HA 0.111 4.661 4.570 -0.034 0.000 0.278 39 c C 2.520 176.687 174.090 0.128 0.000 1.447 39 c CA 0.962 57.366 56.329 0.125 0.000 1.773 39 c CB -1.552 41.050 42.510 0.153 0.000 1.793 39 c HN 0.497 nan 8.230 nan 0.000 0.544 40 R N 0.948 121.498 120.500 0.083 0.000 2.193 40 R HA -0.067 4.252 4.340 -0.034 0.000 0.229 40 R C 1.626 177.948 176.300 0.037 0.000 1.110 40 R CA 1.331 57.461 56.100 0.050 0.000 0.988 40 R CB -0.724 29.596 30.300 0.033 0.000 0.871 40 R HN 0.290 nan 8.270 nan 0.000 0.458 41 L N 0.947 122.197 121.223 0.045 0.000 2.042 41 L HA -0.175 4.144 4.340 -0.034 0.000 0.210 41 L C 0.924 177.817 176.870 0.038 0.000 1.076 41 L CA 1.874 56.735 54.840 0.036 0.000 0.749 41 L CB -0.430 41.651 42.059 0.037 0.000 0.893 41 L HN 0.406 nan 8.230 nan 0.000 0.432 42 Q N -1.164 118.673 119.800 0.061 0.000 2.450 42 Q HA -0.224 4.095 4.340 -0.034 0.000 0.255 42 Q C 0.073 176.113 176.000 0.067 0.000 1.003 42 Q CA 1.176 57.016 55.803 0.062 0.000 1.097 42 Q CB -2.950 25.797 28.738 0.014 0.000 1.544 42 Q HN 0.494 nan 8.270 nan 0.000 0.531 43 T N 2.250 116.842 114.554 0.064 0.000 2.775 43 T HA 0.143 4.473 4.350 -0.034 0.000 0.287 43 T C 0.384 175.122 174.700 0.062 0.000 0.909 43 T CA -0.283 61.841 62.100 0.040 0.000 1.081 43 T CB 0.473 69.345 68.868 0.007 0.000 0.891 43 T HN -0.009 nan 8.240 nan 0.000 0.544 44 E N 3.689 123.937 120.200 0.079 0.000 2.161 44 E HA 0.056 4.386 4.350 -0.034 0.000 0.263 44 E C 1.486 178.091 176.600 0.008 0.000 1.185 44 E CA -0.049 56.416 56.400 0.109 0.000 0.938 44 E CB 0.243 30.009 29.700 0.110 0.000 1.023 44 E HN 0.799 nan 8.360 nan 0.000 0.433 45 T N 0.520 115.021 114.554 -0.089 0.000 5.270 45 T HA -0.000 4.330 4.350 -0.034 0.000 0.226 45 T C 1.021 175.653 174.700 -0.112 0.000 0.799 45 T CA 1.379 63.387 62.100 -0.153 0.000 2.020 45 T CB 0.018 68.705 68.868 -0.301 0.000 1.350 45 T HN 0.363 nan 8.240 nan 0.000 0.268 46 T N -0.369 114.096 114.554 -0.149 0.000 3.764 46 T HA 0.223 4.552 4.350 -0.034 0.000 0.300 46 T C 0.156 174.787 174.700 -0.115 0.000 0.943 46 T CA -0.359 61.682 62.100 -0.098 0.000 1.151 46 T CB -0.414 68.411 68.868 -0.070 0.000 1.116 46 T HN 0.485 nan 8.240 nan 0.000 0.483 47 N N 2.788 121.403 118.700 -0.143 0.000 2.415 47 N HA 0.162 4.882 4.740 -0.034 0.000 0.246 47 N C 0.843 176.233 175.510 -0.199 0.000 1.078 47 N CA -0.022 52.954 53.050 -0.124 0.000 0.942 47 N CB 0.906 39.338 38.487 -0.091 0.000 1.140 47 N HN 0.053 nan 8.380 nan 0.000 0.501 48 K N 2.498 122.817 120.400 -0.136 0.000 2.360 48 K HA -0.078 4.222 4.320 -0.034 0.000 0.201 48 K C 1.329 178.030 176.600 0.168 0.000 1.046 48 K CA 0.620 56.854 56.287 -0.089 0.000 0.940 48 K CB -0.264 32.151 32.500 -0.143 0.000 0.748 48 K HN 0.604 nan 8.250 nan 0.000 0.465 49 A N 1.526 124.427 122.820 0.134 0.000 2.067 49 A HA -0.136 4.164 4.320 -0.034 0.000 0.219 49 A C 1.375 179.063 177.584 0.173 0.000 1.158 49 A CA 1.327 53.519 52.037 0.259 0.000 0.661 49 A CB -0.155 18.944 19.000 0.165 0.000 0.801 49 A HN 0.143 nan 8.150 nan 0.000 0.452 50 D N -0.869 119.480 120.400 -0.084 0.000 2.371 50 D HA -0.017 4.602 4.640 -0.034 0.000 0.221 50 D C 0.868 176.997 176.300 -0.285 0.000 0.986 50 D CA 0.546 54.430 54.000 -0.194 0.000 0.899 50 D CB -0.341 40.283 40.800 -0.294 0.000 0.902 50 D HN 0.610 nan 8.370 nan 0.000 0.530 51 F N 0.120 119.977 119.950 -0.155 0.000 2.748 51 F HA 0.017 4.529 4.527 -0.025 0.000 0.299 51 F C 1.028 176.613 175.800 -0.359 0.000 1.154 51 F CA -0.347 57.387 58.000 -0.443 0.000 1.446 51 F CB 0.130 38.556 39.000 -0.956 0.000 1.112 51 F HN -0.099 nan 8.300 nan 0.000 0.584 52 L N 1.745 123.101 121.223 0.222 0.000 2.283 52 L HA 0.286 4.605 4.340 -0.034 0.000 0.287 52 L C 0.331 177.289 176.870 0.146 0.000 1.073 52 L CA -0.012 55.045 54.840 0.362 0.000 0.822 52 L CB 0.101 42.462 42.059 0.504 0.000 1.186 52 L HN 0.035 nan 8.230 nan 0.000 0.436 53 T N 1.579 116.177 114.554 0.073 0.000 2.930 53 T HA 0.640 4.970 4.350 -0.034 0.000 0.290 53 T C -0.250 174.442 174.700 -0.013 0.000 1.052 53 T CA -0.905 61.199 62.100 0.006 0.000 1.017 53 T CB 1.337 70.185 68.868 -0.033 0.000 1.137 53 T HN 0.200 nan 8.240 nan 0.000 0.511 54 V N 2.189 122.096 119.914 -0.012 0.000 2.508 54 V HA 0.170 4.270 4.120 -0.034 0.000 0.281 54 V C 1.306 177.412 176.094 0.019 0.000 1.041 54 V CA 0.056 62.349 62.300 -0.011 0.000 1.016 54 V CB 0.191 32.015 31.823 0.001 0.000 0.984 54 V HN 1.113 nan 8.190 nan 0.000 0.478 55 H N 3.331 122.320 119.070 -0.135 0.000 2.393 55 H HA 0.453 4.990 4.556 -0.032 0.000 0.307 55 H C 0.769 176.102 175.328 0.010 0.000 1.038 55 H CA 0.540 56.536 56.048 -0.086 0.000 1.351 55 H CB 1.225 30.900 29.762 -0.144 0.000 1.464 55 H HN 0.747 nan 8.280 nan 0.000 0.575 56 G N 0.440 109.095 108.800 -0.242 0.000 2.523 56 G HA2 0.376 4.316 3.960 -0.034 0.000 0.291 56 G HA3 0.376 4.316 3.960 -0.034 0.000 0.291 56 G C -2.405 172.057 174.900 -0.729 0.000 1.450 56 G CA -0.703 44.177 45.100 -0.368 0.000 0.790 56 G HN 0.184 nan 8.290 nan 0.000 0.496 57 L N 0.598 121.514 121.223 -0.511 0.000 2.415 57 L HA 0.759 5.078 4.340 -0.034 0.000 0.268 57 L C -1.582 175.326 176.870 0.062 0.000 0.984 57 L CA -0.939 53.689 54.840 -0.354 0.000 0.853 57 L CB 0.922 42.753 42.059 -0.380 0.000 1.215 57 L HN 0.529 nan 8.230 nan 0.000 0.419 58 W N 6.299 127.567 121.300 -0.052 0.000 2.318 58 W HA 0.476 5.115 4.660 -0.035 0.000 0.315 58 W C -2.350 174.202 176.519 0.055 0.000 1.033 58 W CA -3.156 54.120 57.345 -0.115 0.000 1.275 58 W CB 0.767 30.031 29.460 -0.326 0.000 1.250 58 W HN 0.375 nan 8.180 nan 0.000 0.421 59 P HA 0.108 nan 4.420 nan 0.000 0.269 59 P C 0.779 178.066 177.300 -0.021 0.000 1.209 59 P CA 0.314 63.126 63.100 -0.481 0.000 0.776 59 P CB 0.966 31.780 31.700 -1.477 0.000 0.876 60 G N 1.682 110.400 108.800 -0.137 0.000 2.588 60 G HA2 0.308 4.248 3.960 -0.034 0.000 0.278 60 G HA3 0.308 4.248 3.960 -0.034 0.000 0.278 60 G C -0.724 173.996 174.900 -0.301 0.000 1.307 60 G CA -0.465 44.672 45.100 0.063 0.000 1.016 60 G HN 0.527 nan 8.290 nan 0.000 0.503 61 L N 1.168 122.059 121.223 -0.553 0.000 2.500 61 L HA 0.345 4.665 4.340 -0.034 0.000 0.272 61 L C -1.978 174.532 176.870 -0.601 0.000 1.149 61 L CA -1.488 52.639 54.840 -1.190 0.000 0.897 61 L CB 0.311 41.998 42.059 -0.621 0.000 1.178 61 L HN 0.125 nan 8.230 nan 0.000 0.473 62 P HA 0.115 nan 4.420 nan 0.000 0.271 62 P C 0.068 177.294 177.300 -0.123 0.000 1.216 62 P CA -0.194 62.825 63.100 -0.136 0.000 0.776 62 P CB 0.599 32.305 31.700 0.009 0.000 0.881 63 K N 1.321 121.704 120.400 -0.029 0.000 2.074 63 K HA -0.156 4.144 4.320 -0.034 0.000 0.209 63 K C 1.894 178.486 176.600 -0.013 0.000 1.048 63 K CA 2.232 58.503 56.287 -0.027 0.000 0.926 63 K CB -0.435 32.058 32.500 -0.012 0.000 0.713 63 K HN 0.574 nan 8.250 nan 0.000 0.444 64 S N 0.178 115.895 115.700 0.029 0.000 2.447 64 S HA -0.066 4.384 4.470 -0.034 0.000 0.233 64 S C 2.022 176.649 174.600 0.045 0.000 1.006 64 S CA 0.870 59.102 58.200 0.053 0.000 0.957 64 S CB -0.241 63.020 63.200 0.101 0.000 0.773 64 S HN 0.005 nan 8.310 nan 0.000 0.507 65 V N 2.168 122.074 119.914 -0.014 0.000 2.331 65 V HA 0.069 4.169 4.120 -0.034 0.000 0.242 65 V C 3.132 179.189 176.094 -0.062 0.000 1.034 65 V CA 1.298 63.551 62.300 -0.079 0.000 1.027 65 V CB -1.432 30.240 31.823 -0.252 0.000 0.667 65 V HN 0.607 nan 8.190 nan 0.000 0.457 66 A N 0.471 123.239 122.820 -0.087 0.000 1.917 66 A HA -0.229 4.071 4.320 -0.034 0.000 0.219 66 A C 2.401 179.972 177.584 -0.021 0.000 1.182 66 A CA 2.352 54.359 52.037 -0.051 0.000 0.633 66 A CB -0.904 18.059 19.000 -0.061 0.000 0.819 66 A HN 0.613 nan 8.150 nan 0.000 0.448 67 A N -0.934 121.876 122.820 -0.017 0.000 2.024 67 A HA -0.150 4.150 4.320 -0.034 0.000 0.220 67 A C 1.860 179.443 177.584 -0.002 0.000 1.164 67 A CA 1.371 53.404 52.037 -0.006 0.000 0.643 67 A CB -0.318 18.681 19.000 -0.002 0.000 0.806 67 A HN 0.355 nan 8.150 nan 0.000 0.451 68 R N -1.042 119.457 120.500 -0.001 0.000 2.449 68 R HA 0.219 4.539 4.340 -0.034 0.000 0.262 68 R C 1.047 177.348 176.300 0.001 0.000 1.006 68 R CA 0.558 56.659 56.100 0.001 0.000 1.104 68 R CB -0.786 29.516 30.300 0.004 0.000 1.206 68 R HN 0.827 nan 8.270 nan 0.000 0.538 69 G N 0.174 108.977 108.800 0.004 0.000 2.141 69 G HA2 -0.253 3.687 3.960 -0.034 0.000 0.242 69 G HA3 -0.253 3.687 3.960 -0.034 0.000 0.242 69 G C 0.088 175.001 174.900 0.021 0.000 0.982 69 G CA 0.056 45.162 45.100 0.009 0.000 0.662 69 G HN 0.166 nan 8.290 nan 0.000 0.527 70 V N 2.384 122.312 119.914 0.024 0.000 2.498 70 V HA 0.537 4.636 4.120 -0.034 0.000 0.279 70 V C 0.455 176.586 176.094 0.061 0.000 1.048 70 V CA -0.054 62.279 62.300 0.056 0.000 0.967 70 V CB 1.455 33.322 31.823 0.074 0.000 0.988 70 V HN 0.537 nan 8.190 nan 0.000 0.473 71 D N 3.418 123.871 120.400 0.088 0.000 2.440 71 D HA 0.252 4.871 4.640 -0.034 0.000 0.258 71 D C 0.830 177.211 176.300 0.135 0.000 1.092 71 D CA -0.791 53.260 54.000 0.085 0.000 1.016 71 D CB 0.877 41.718 40.800 0.068 0.000 1.141 71 D HN 0.242 nan 8.370 nan 0.000 0.552 72 E N -0.040 120.231 120.200 0.120 0.000 2.097 72 E HA -0.232 4.097 4.350 -0.034 0.000 0.196 72 E C 1.871 178.563 176.600 0.155 0.000 1.000 72 E CA 1.068 57.566 56.400 0.162 0.000 0.804 72 E CB -0.237 29.539 29.700 0.127 0.000 0.740 72 E HN 0.622 nan 8.360 nan 0.000 0.454 73 R N 0.843 121.400 120.500 0.095 0.000 2.083 73 R HA -0.150 4.170 4.340 -0.034 0.000 0.237 73 R C 2.417 178.742 176.300 0.041 0.000 1.137 73 R CA 1.853 57.980 56.100 0.045 0.000 0.951 73 R CB -0.153 30.166 30.300 0.031 0.000 0.851 73 R HN -0.021 nan 8.270 nan 0.000 0.434 74 R N -0.131 120.439 120.500 0.116 0.000 2.081 74 R HA -0.166 4.154 4.340 -0.034 0.000 0.235 74 R C 2.182 178.595 176.300 0.189 0.000 1.131 74 R CA 1.890 58.103 56.100 0.189 0.000 0.960 74 R CB -0.551 29.883 30.300 0.223 0.000 0.856 74 R HN 0.519 nan 8.270 nan 0.000 0.436 75 W N 0.742 122.056 121.300 0.023 0.000 2.358 75 W HA -0.243 4.397 4.660 -0.033 0.000 0.303 75 W C 1.465 177.947 176.519 -0.061 0.000 1.208 75 W CA 1.338 58.677 57.345 -0.010 0.000 1.274 75 W CB -0.183 29.273 29.460 -0.008 0.000 1.138 75 W HN 0.164 nan 8.180 nan 0.000 0.515 76 M N 0.102 119.631 119.600 -0.119 0.000 2.159 76 M HA -0.210 4.250 4.480 -0.034 0.000 0.263 76 M C 2.290 178.352 176.300 -0.397 0.000 1.063 76 M CA 2.017 57.164 55.300 -0.255 0.000 1.110 76 M CB -0.742 31.797 32.600 -0.100 0.000 1.374 76 M HN -0.086 nan 8.290 nan 0.000 0.411 77 R N 0.055 120.317 120.500 -0.396 0.000 2.090 77 R HA -0.091 4.229 4.340 -0.034 0.000 0.228 77 R C 1.105 176.894 176.300 -0.853 0.000 1.110 77 R CA 1.671 57.372 56.100 -0.665 0.000 0.973 77 R CB 0.113 29.916 30.300 -0.828 0.000 0.869 77 R HN 0.255 nan 8.270 nan 0.000 0.440 78 F N -0.930 118.807 119.950 -0.355 0.000 2.778 78 F HA 0.413 4.920 4.527 -0.033 0.000 0.314 78 F C 1.586 177.013 175.800 -0.621 0.000 1.073 78 F CA 0.343 58.110 58.000 -0.388 0.000 1.218 78 F CB 0.271 39.118 39.000 -0.255 0.000 1.037 78 F HN 0.280 nan 8.300 nan 0.000 0.594 79 G N 0.837 109.140 108.800 -0.829 0.000 2.672 79 G HA2 -0.411 3.529 3.960 -0.034 0.000 0.324 79 G HA3 -0.411 3.529 3.960 -0.034 0.000 0.324 79 G C 1.364 175.698 174.900 -0.944 0.000 1.286 79 G CA 0.597 44.825 45.100 -1.453 0.000 1.004 79 G HN 0.314 nan 8.290 nan 0.000 0.548 80 c N 1.583 119.786 118.600 -0.663 0.000 2.401 80 c HA 0.206 4.756 4.570 -0.034 0.000 0.286 80 c C 3.210 177.117 174.090 -0.305 0.000 1.332 80 c CA 1.864 57.940 56.329 -0.423 0.000 1.795 80 c CB -1.655 40.615 42.510 -0.400 0.000 1.922 80 c HN 1.101 nan 8.230 nan 0.000 0.520 81 A N 0.201 122.858 122.820 -0.271 0.000 2.275 81 A HA 0.189 4.489 4.320 -0.034 0.000 0.212 81 A C 1.104 178.566 177.584 -0.203 0.000 1.201 81 A CA 0.602 52.522 52.037 -0.195 0.000 0.843 81 A CB -0.582 18.335 19.000 -0.137 0.000 0.873 81 A HN 0.641 nan 8.150 nan 0.000 0.492 82 T N -1.109 113.358 114.554 -0.145 0.000 2.903 82 T HA 0.383 4.713 4.350 -0.034 0.000 0.314 82 T C 0.087 174.696 174.700 -0.152 0.000 1.078 82 T CA -0.122 61.914 62.100 -0.106 0.000 1.114 82 T CB 0.685 69.609 68.868 0.093 0.000 0.987 82 T HN 0.421 nan 8.240 nan 0.000 0.548 83 R N 2.416 122.811 120.500 -0.175 0.000 2.664 83 R HA 0.387 4.707 4.340 -0.034 0.000 0.286 83 R C -1.468 174.789 176.300 -0.071 0.000 0.967 83 R CA -2.299 53.721 56.100 -0.135 0.000 0.933 83 R CB 1.403 31.598 30.300 -0.175 0.000 1.146 83 R HN 0.499 nan 8.270 nan 0.000 0.468 84 P HA -0.011 nan 4.420 nan 0.000 0.225 84 P C 0.089 177.360 177.300 -0.050 0.000 1.156 84 P CA 1.100 64.169 63.100 -0.052 0.000 0.787 84 P CB 0.277 31.959 31.700 -0.031 0.000 0.802 85 I N -5.496 115.045 120.570 -0.048 0.000 2.969 85 I HA 0.438 4.588 4.170 -0.034 0.000 0.307 85 I C -2.678 173.354 176.117 -0.143 0.000 1.149 85 I CA -3.328 57.932 61.300 -0.066 0.000 1.008 85 I CB 1.007 39.017 38.000 0.017 0.000 1.232 85 I HN -0.406 nan 8.210 nan 0.000 0.435 86 P HA -0.014 nan 4.420 nan 0.000 0.233 86 P C 0.501 177.718 177.300 -0.138 0.000 1.167 86 P CA 0.955 63.880 63.100 -0.292 0.000 0.770 86 P CB -0.086 31.240 31.700 -0.624 0.000 0.837 87 N N -1.590 117.022 118.700 -0.147 0.000 2.725 87 N HA -0.177 4.543 4.740 -0.034 0.000 0.249 87 N C -0.621 174.821 175.510 -0.114 0.000 1.103 87 N CA -0.378 52.596 53.050 -0.126 0.000 0.707 87 N CB -0.959 37.473 38.487 -0.092 0.000 1.043 87 N HN -0.014 nan 8.380 nan 0.000 0.553 88 L N 0.676 121.818 121.223 -0.134 0.000 2.476 88 L HA 0.328 4.648 4.340 -0.034 0.000 0.264 88 L C -1.517 175.288 176.870 -0.108 0.000 1.224 88 L CA -0.854 53.918 54.840 -0.114 0.000 0.821 88 L CB -0.292 41.686 42.059 -0.136 0.000 1.101 88 L HN 0.067 nan 8.230 nan 0.000 0.488 89 P HA 0.033 nan 4.420 nan 0.000 0.268 89 P C -0.822 176.437 177.300 -0.068 0.000 1.204 89 P CA -0.301 62.763 63.100 -0.061 0.000 0.768 89 P CB 0.318 32.000 31.700 -0.030 0.000 0.842 90 E N 2.416 122.584 120.200 -0.053 0.000 2.351 90 E HA 0.275 4.604 4.350 -0.034 0.000 0.266 90 E C -0.368 176.230 176.600 -0.004 0.000 1.031 90 E CA -0.588 55.796 56.400 -0.026 0.000 0.911 90 E CB 0.316 30.035 29.700 0.031 0.000 0.986 90 E HN 0.460 nan 8.360 nan 0.000 0.446 91 A N 5.489 128.281 122.820 -0.046 0.000 2.425 91 A HA 0.242 4.542 4.320 -0.034 0.000 0.249 91 A C -0.154 177.548 177.584 0.196 0.000 1.084 91 A CA -0.201 51.846 52.037 0.017 0.000 0.781 91 A CB 0.473 19.350 19.000 -0.205 0.000 1.019 91 A HN 0.731 nan 8.150 nan 0.000 0.490 92 R N 2.248 122.906 120.500 0.263 0.000 2.265 92 R HA 0.411 4.730 4.340 -0.034 0.000 0.328 92 R C 1.005 177.423 176.300 0.196 0.000 0.969 92 R CA 0.140 56.370 56.100 0.218 0.000 0.832 92 R CB 1.527 31.895 30.300 0.114 0.000 1.139 92 R HN 0.838 nan 8.270 nan 0.000 0.457 93 A N 2.586 125.448 122.820 0.070 0.000 1.940 93 A HA -0.175 4.125 4.320 -0.034 0.000 0.219 93 A C 1.810 179.291 177.584 -0.173 0.000 1.176 93 A CA 1.645 53.493 52.037 -0.315 0.000 0.631 93 A CB -0.173 18.657 19.000 -0.284 0.000 0.814 93 A HN 0.725 nan 8.150 nan 0.000 0.446 94 S N -0.270 115.393 115.700 -0.062 0.000 2.426 94 S HA -0.128 4.322 4.470 -0.034 0.000 0.220 94 S C 1.177 175.765 174.600 -0.019 0.000 1.040 94 S CA 1.443 59.620 58.200 -0.039 0.000 1.094 94 S CB -0.289 62.904 63.200 -0.012 0.000 1.072 94 S HN 0.510 nan 8.310 nan 0.000 0.415 95 R N 1.294 121.806 120.500 0.020 0.000 3.171 95 R HA 0.378 4.698 4.340 -0.034 0.000 0.241 95 R C 0.924 177.272 176.300 0.079 0.000 1.421 95 R CA -0.037 56.086 56.100 0.039 0.000 1.444 95 R CB -0.384 29.939 30.300 0.039 0.000 1.247 95 R HN 0.432 nan 8.270 nan 0.000 0.636 96 M N -0.625 119.022 119.600 0.079 0.000 2.267 96 M HA -0.218 4.242 4.480 -0.034 0.000 0.263 96 M C 1.276 177.666 176.300 0.150 0.000 1.063 96 M CA 1.281 56.677 55.300 0.160 0.000 1.090 96 M CB -0.101 32.580 32.600 0.136 0.000 1.392 96 M HN 0.463 nan 8.290 nan 0.000 0.422 97 c N 0.268 118.927 118.600 0.098 0.000 2.472 97 c HA -0.041 4.509 4.570 -0.034 0.000 0.278 97 c C 2.752 176.891 174.090 0.080 0.000 1.447 97 c CA 1.147 57.526 56.329 0.084 0.000 1.773 97 c CB -1.438 41.106 42.510 0.057 0.000 1.793 97 c HN 0.622 nan 8.230 nan 0.000 0.544 98 S N -0.171 115.579 115.700 0.083 0.000 2.603 98 S HA 0.047 4.497 4.470 -0.034 0.000 0.220 98 S C 0.593 175.244 174.600 0.086 0.000 0.967 98 S CA 0.029 58.273 58.200 0.074 0.000 0.920 98 S CB -0.218 63.018 63.200 0.061 0.000 0.773 98 S HN 0.474 nan 8.310 nan 0.000 0.529 99 S N 3.709 119.477 115.700 0.115 0.000 2.592 99 S HA 0.397 4.846 4.470 -0.034 0.000 0.271 99 S C -2.426 172.244 174.600 0.117 0.000 1.326 99 S CA -0.916 57.358 58.200 0.122 0.000 1.024 99 S CB 0.323 63.622 63.200 0.166 0.000 0.921 99 S HN 0.219 nan 8.310 nan 0.000 0.527 100 P HA -0.020 nan 4.420 nan 0.000 0.264 100 P C -0.153 177.215 177.300 0.113 0.000 1.179 100 P CA 0.123 63.288 63.100 0.108 0.000 0.763 100 P CB 0.278 32.053 31.700 0.125 0.000 0.806 101 E N 1.286 121.534 120.200 0.079 0.000 2.414 101 E HA -0.019 4.311 4.350 -0.034 0.000 0.263 101 E C 0.885 177.511 176.600 0.044 0.000 1.000 101 E CA 0.180 56.617 56.400 0.061 0.000 0.914 101 E CB 0.462 30.187 29.700 0.041 0.000 0.948 101 E HN 0.503 nan 8.360 nan 0.000 0.444 102 T N 1.421 115.989 114.554 0.023 0.000 3.055 102 T HA 0.109 4.439 4.350 -0.034 0.000 0.265 102 T C 1.366 176.013 174.700 -0.087 0.000 1.111 102 T CA 0.449 62.499 62.100 -0.082 0.000 1.118 102 T CB -0.100 68.749 68.868 -0.031 0.000 0.909 102 T HN 0.780 nan 8.240 nan 0.000 0.501 103 G N 2.044 110.834 108.800 -0.017 0.000 2.147 103 G HA2 -0.224 3.715 3.960 -0.034 0.000 0.244 103 G HA3 -0.224 3.715 3.960 -0.034 0.000 0.244 103 G C 0.035 174.945 174.900 0.017 0.000 1.005 103 G CA 0.170 45.271 45.100 0.002 0.000 0.713 103 G HN 1.090 nan 8.290 nan 0.000 0.515 104 L N -0.338 120.901 121.223 0.027 0.000 2.461 104 L HA 0.706 5.026 4.340 -0.034 0.000 0.272 104 L C 1.045 177.938 176.870 0.037 0.000 1.197 104 L CA -0.169 54.706 54.840 0.059 0.000 0.836 104 L CB 0.566 42.672 42.059 0.078 0.000 1.105 104 L HN 0.608 nan 8.230 nan 0.000 0.477 105 S N 2.796 118.524 115.700 0.046 0.000 2.576 105 S HA 0.128 4.578 4.470 -0.034 0.000 0.272 105 S C 1.091 175.703 174.600 0.020 0.000 1.352 105 S CA -0.507 57.712 58.200 0.032 0.000 1.021 105 S CB 0.768 63.990 63.200 0.037 0.000 0.887 105 S HN 0.735 nan 8.310 nan 0.000 0.542 106 L N 0.871 122.103 121.223 0.014 0.000 2.131 106 L HA -0.078 4.242 4.340 -0.034 0.000 0.210 106 L C 2.905 179.778 176.870 0.005 0.000 1.092 106 L CA 1.838 56.682 54.840 0.006 0.000 0.759 106 L CB -0.717 41.346 42.059 0.006 0.000 0.903 106 L HN 0.918 nan 8.230 nan 0.000 0.435 107 E N 0.202 120.408 120.200 0.011 0.000 2.031 107 E HA -0.218 4.112 4.350 -0.034 0.000 0.193 107 E C 2.009 178.616 176.600 0.012 0.000 0.994 107 E CA 2.000 58.406 56.400 0.011 0.000 0.800 107 E CB 0.042 29.751 29.700 0.015 0.000 0.752 107 E HN 0.383 nan 8.360 nan 0.000 0.447 108 T N 0.667 115.235 114.554 0.023 0.000 2.720 108 T HA -0.143 4.186 4.350 -0.034 0.000 0.268 108 T C 1.847 176.547 174.700 0.000 0.000 1.037 108 T CA 1.425 63.545 62.100 0.032 0.000 1.144 108 T CB -0.313 68.599 68.868 0.072 0.000 0.864 108 T HN 0.351 nan 8.240 nan 0.000 0.444 109 A N 1.116 123.925 122.820 -0.018 0.000 1.969 109 A HA 0.265 4.565 4.320 -0.034 0.000 0.218 109 A C 2.553 180.112 177.584 -0.041 0.000 1.169 109 A CA 1.628 53.633 52.037 -0.053 0.000 0.635 109 A CB -0.898 18.073 19.000 -0.047 0.000 0.810 109 A HN 0.504 nan 8.150 nan 0.000 0.445 110 A N 0.138 122.945 122.820 -0.021 0.000 1.832 110 A HA -0.122 4.178 4.320 -0.034 0.000 0.214 110 A C 2.096 179.670 177.584 -0.017 0.000 1.200 110 A CA 1.633 53.660 52.037 -0.017 0.000 0.610 110 A CB -0.537 18.458 19.000 -0.009 0.000 0.842 110 A HN 0.431 nan 8.150 nan 0.000 0.444 111 K N -0.891 119.503 120.400 -0.011 0.000 2.074 111 K HA -0.201 4.099 4.320 -0.034 0.000 0.209 111 K C 1.938 178.530 176.600 -0.013 0.000 1.048 111 K CA 1.581 57.864 56.287 -0.008 0.000 0.926 111 K CB -0.499 32.002 32.500 0.002 0.000 0.713 111 K HN 0.382 nan 8.250 nan 0.000 0.444 112 L N 1.386 122.594 121.223 -0.024 0.000 1.994 112 L HA -0.200 4.119 4.340 -0.034 0.000 0.208 112 L C 2.368 179.211 176.870 -0.045 0.000 1.071 112 L CA 2.208 57.020 54.840 -0.046 0.000 0.745 112 L CB -0.770 41.216 42.059 -0.122 0.000 0.892 112 L HN 0.200 nan 8.230 nan 0.000 0.431 113 S N -0.668 115.004 115.700 -0.046 0.000 2.447 113 S HA -0.207 4.243 4.470 -0.034 0.000 0.233 113 S C 1.689 176.278 174.600 -0.019 0.000 1.006 113 S CA 0.850 59.032 58.200 -0.031 0.000 0.957 113 S CB -0.870 62.314 63.200 -0.028 0.000 0.773 113 S HN 0.772 nan 8.310 nan 0.000 0.507 114 E N 1.635 121.822 120.200 -0.021 0.000 2.204 114 E HA -0.101 4.229 4.350 -0.034 0.000 0.194 114 E C 1.683 178.268 176.600 -0.024 0.000 0.989 114 E CA 1.420 57.807 56.400 -0.022 0.000 0.824 114 E CB -0.430 29.256 29.700 -0.024 0.000 0.756 114 E HN 0.657 nan 8.360 nan 0.000 0.477 115 V N -2.317 117.586 119.914 -0.018 0.000 3.380 115 V HA 0.365 4.464 4.120 -0.034 0.000 0.307 115 V C 0.542 176.632 176.094 -0.007 0.000 1.434 115 V CA -0.387 61.905 62.300 -0.015 0.000 1.075 115 V CB 0.225 32.043 31.823 -0.008 0.000 0.954 115 V HN 0.236 nan 8.190 nan 0.000 0.444 116 M N 1.530 121.128 119.600 -0.003 0.000 1.949 116 M HA 0.468 4.928 4.480 -0.034 0.000 0.234 116 M C -2.400 173.917 176.300 0.029 0.000 0.855 116 M CA -1.555 53.752 55.300 0.012 0.000 0.800 116 M CB 2.070 34.678 32.600 0.013 0.000 1.697 116 M HN -0.012 nan 8.290 nan 0.000 0.357 117 P HA -0.136 nan 4.420 nan 0.000 0.218 117 P C 1.243 178.587 177.300 0.074 0.000 1.154 117 P CA 1.873 65.011 63.100 0.064 0.000 0.872 117 P CB 0.071 31.831 31.700 0.100 0.000 0.790 118 G N -1.147 107.721 108.800 0.112 0.000 2.776 118 G HA2 0.103 4.043 3.960 -0.034 0.000 0.209 118 G HA3 0.103 4.043 3.960 -0.034 0.000 0.209 118 G C 0.561 175.507 174.900 0.076 0.000 1.145 118 G CA 0.338 45.505 45.100 0.112 0.000 0.791 118 G HN 0.474 nan 8.290 nan 0.000 0.530 119 A N -0.146 122.698 122.820 0.041 0.000 2.462 119 A HA 0.604 4.904 4.320 -0.034 0.000 0.243 119 A C 1.379 178.959 177.584 -0.007 0.000 1.076 119 A CA 0.624 52.657 52.037 -0.006 0.000 0.773 119 A CB -0.297 18.664 19.000 -0.066 0.000 1.010 119 A HN 1.764 nan 8.150 nan 0.000 0.493 120 G N 1.004 109.796 108.800 -0.014 0.000 2.633 120 G HA2 0.283 4.223 3.960 -0.034 0.000 0.263 120 G HA3 0.283 4.223 3.960 -0.034 0.000 0.263 120 G C 1.447 176.354 174.900 0.011 0.000 1.310 120 G CA 0.717 45.813 45.100 -0.006 0.000 0.914 120 G HN 2.972 nan 8.290 nan 0.000 0.569 121 G N -1.321 107.484 108.800 0.009 0.000 2.611 121 G HA2 -0.129 3.811 3.960 -0.034 0.000 0.301 121 G HA3 -0.129 3.811 3.960 -0.034 0.000 0.301 121 G C 0.804 175.715 174.900 0.019 0.000 1.233 121 G CA 1.333 46.441 45.100 0.013 0.000 0.993 121 G HN 1.571 nan 8.290 nan 0.000 0.553 122 R N 0.596 121.107 120.500 0.019 0.000 2.466 122 R HA 0.452 4.772 4.340 -0.034 0.000 0.279 122 R C 2.027 178.341 176.300 0.024 0.000 0.976 122 R CA 0.981 57.093 56.100 0.020 0.000 1.081 122 R CB -0.042 30.267 30.300 0.015 0.000 1.215 122 R HN 0.428 nan 8.270 nan 0.000 0.546 123 S N -1.020 114.698 115.700 0.029 0.000 2.620 123 S HA -0.007 4.443 4.470 -0.034 0.000 0.234 123 S C 0.653 175.288 174.600 0.058 0.000 1.064 123 S CA 0.777 58.998 58.200 0.036 0.000 0.920 123 S CB 0.131 63.354 63.200 0.039 0.000 0.826 123 S HN 0.466 nan 8.310 nan 0.000 0.557 124 c N 1.687 120.325 118.600 0.064 0.000 4.356 124 c HA -0.138 4.411 4.570 -0.034 0.000 0.296 124 c C 1.394 175.573 174.090 0.149 0.000 1.424 124 c CA 0.273 56.655 56.329 0.089 0.000 2.000 124 c CB -3.167 39.399 42.510 0.095 0.000 1.262 124 c HN 0.725 nan 8.230 nan 0.000 0.789 125 L N 2.589 123.901 121.223 0.149 0.000 2.051 125 L HA -0.178 4.141 4.340 -0.034 0.000 0.214 125 L C 2.666 179.733 176.870 0.327 0.000 1.076 125 L CA 2.874 57.858 54.840 0.239 0.000 0.758 125 L CB -0.479 41.717 42.059 0.228 0.000 0.890 125 L HN 0.679 nan 8.230 nan 0.000 0.433 126 E N -0.102 120.215 120.200 0.194 0.000 2.204 126 E HA -0.252 4.078 4.350 -0.034 0.000 0.194 126 E C 2.092 178.931 176.600 0.398 0.000 0.989 126 E CA 1.246 57.755 56.400 0.182 0.000 0.824 126 E CB -0.416 29.050 29.700 -0.390 0.000 0.756 126 E HN 0.603 nan 8.360 nan 0.000 0.477 127 R N -0.557 120.123 120.500 0.300 0.000 2.073 127 R HA -0.094 4.226 4.340 -0.034 0.000 0.229 127 R C 2.444 178.969 176.300 0.375 0.000 1.120 127 R CA 1.453 57.746 56.100 0.321 0.000 0.967 127 R CB -0.637 29.794 30.300 0.219 0.000 0.862 127 R HN 0.242 nan 8.270 nan 0.000 0.436 128 Y N 2.254 122.705 120.300 0.251 0.000 2.145 128 Y HA -0.222 4.309 4.550 -0.032 0.000 0.286 128 Y C 2.262 178.340 175.900 0.297 0.000 1.145 128 Y CA 1.568 59.802 58.100 0.223 0.000 1.148 128 Y CB 0.074 38.651 38.460 0.193 0.000 0.981 128 Y HN -0.037 nan 8.280 nan 0.000 0.507 129 E N -0.624 119.889 120.200 0.522 0.000 2.077 129 E HA -0.265 4.065 4.350 -0.034 0.000 0.193 129 E C 2.050 178.982 176.600 0.553 0.000 0.989 129 E CA 1.573 58.331 56.400 0.597 0.000 0.800 129 E CB -0.894 29.263 29.700 0.761 0.000 0.746 129 E HN 0.685 nan 8.360 nan 0.000 0.452 130 Y N 1.190 121.802 120.300 0.519 0.000 2.224 130 Y HA -0.182 4.347 4.550 -0.034 0.000 0.289 130 Y C 2.272 178.259 175.900 0.144 0.000 1.146 130 Y CA 1.582 59.911 58.100 0.382 0.000 1.182 130 Y CB -0.137 38.606 38.460 0.472 0.000 0.983 130 Y HN 0.025 nan 8.280 nan 0.000 0.524 131 A N 0.008 122.905 122.820 0.128 0.000 1.930 131 A HA -0.188 4.112 4.320 -0.034 0.000 0.217 131 A C 2.222 179.643 177.584 -0.271 0.000 1.175 131 A CA 1.890 53.889 52.037 -0.063 0.000 0.627 131 A CB -0.571 18.417 19.000 -0.020 0.000 0.815 131 A HN 0.492 nan 8.150 nan 0.000 0.443 132 K N -2.234 117.928 120.400 -0.397 0.000 2.211 132 K HA -0.041 4.259 4.320 -0.034 0.000 0.201 132 K C 1.221 177.401 176.600 -0.701 0.000 1.052 132 K CA 0.995 56.880 56.287 -0.670 0.000 0.973 132 K CB 0.006 31.910 32.500 -0.993 0.000 0.766 132 K HN 0.622 nan 8.250 nan 0.000 0.466 133 H N -2.650 116.330 119.070 -0.149 0.000 3.241 133 H HA 0.219 4.755 4.556 -0.034 0.000 0.260 133 H C 1.209 176.594 175.328 0.096 0.000 1.084 133 H CA 0.710 56.790 56.048 0.054 0.000 1.203 133 H CB 1.665 31.599 29.762 0.287 0.000 1.524 133 H HN 0.337 nan 8.280 nan 0.000 0.521 134 G N -0.062 108.610 108.800 -0.213 0.000 2.759 134 G HA2 0.147 4.087 3.960 -0.034 0.000 0.197 134 G HA3 0.147 4.087 3.960 -0.034 0.000 0.197 134 G C 1.683 176.071 174.900 -0.853 0.000 1.067 134 G CA 0.601 45.331 45.100 -0.618 0.000 0.742 134 G HN 0.286 nan 8.290 nan 0.000 0.651 135 A N 1.137 123.360 122.820 -0.994 0.000 1.883 135 A HA -0.157 4.143 4.320 -0.034 0.000 0.217 135 A C 2.637 180.028 177.584 -0.322 0.000 1.186 135 A CA 2.338 54.048 52.037 -0.544 0.000 0.624 135 A CB -1.352 17.509 19.000 -0.230 0.000 0.822 135 A HN 1.058 nan 8.150 nan 0.000 0.444 136 c N -2.394 115.965 118.600 -0.402 0.000 2.419 136 c HA 0.036 4.585 4.570 -0.034 0.000 0.283 136 c C 2.175 176.001 174.090 -0.440 0.000 1.373 136 c CA 0.577 56.662 56.329 -0.407 0.000 1.781 136 c CB -2.156 40.016 42.510 -0.563 0.000 1.886 136 c HN 0.439 nan 8.230 nan 0.000 0.520 137 F N 1.643 121.371 119.950 -0.369 0.000 2.789 137 F HA 0.319 4.826 4.527 -0.034 0.000 0.300 137 F C 2.223 177.773 175.800 -0.415 0.000 1.132 137 F CA 0.807 58.497 58.000 -0.517 0.000 1.404 137 F CB -0.602 37.576 39.000 -1.369 0.000 1.114 137 F HN 0.375 nan 8.300 nan 0.000 0.584 138 G N 0.604 109.316 108.800 -0.146 0.000 2.225 138 G HA2 -0.332 3.608 3.960 -0.034 0.000 0.267 138 G HA3 -0.332 3.608 3.960 -0.034 0.000 0.267 138 G C 0.115 175.111 174.900 0.161 0.000 1.024 138 G CA -0.403 44.714 45.100 0.028 0.000 0.784 138 G HN 0.129 nan 8.290 nan 0.000 0.507 139 F N 0.828 120.884 119.950 0.177 0.000 2.572 139 F HA 0.284 4.790 4.527 -0.034 0.000 0.370 139 F C 1.116 177.052 175.800 0.227 0.000 1.103 139 F CA -0.778 57.320 58.000 0.163 0.000 1.286 139 F CB 0.356 39.354 39.000 -0.002 0.000 1.105 139 F HN 0.236 nan 8.300 nan 0.000 0.583 140 D N 4.981 125.611 120.400 0.384 0.000 2.434 140 D HA 0.062 4.682 4.640 -0.034 0.000 0.252 140 D C -1.746 174.719 176.300 0.274 0.000 1.185 140 D CA -0.957 53.199 54.000 0.261 0.000 0.886 140 D CB 1.019 41.929 40.800 0.184 0.000 1.148 140 D HN 0.160 nan 8.370 nan 0.000 0.483 141 P HA -0.134 nan 4.420 nan 0.000 0.215 141 P C 0.599 178.077 177.300 0.298 0.000 1.153 141 P CA 0.879 64.091 63.100 0.187 0.000 0.853 141 P CB 0.214 31.923 31.700 0.016 0.000 0.788 142 D N -0.564 119.961 120.400 0.210 0.000 2.117 142 D HA -0.104 4.515 4.640 -0.034 0.000 0.198 142 D C 1.995 178.383 176.300 0.146 0.000 0.982 142 D CA 1.550 55.658 54.000 0.180 0.000 0.828 142 D CB -0.568 40.303 40.800 0.118 0.000 0.967 142 D HN 0.076 nan 8.370 nan 0.000 0.464 143 A N 0.369 123.263 122.820 0.124 0.000 1.930 143 A HA -0.206 4.093 4.320 -0.034 0.000 0.217 143 A C 2.142 179.750 177.584 0.039 0.000 1.175 143 A CA 1.047 53.127 52.037 0.071 0.000 0.627 143 A CB -0.843 18.198 19.000 0.068 0.000 0.815 143 A HN 0.266 nan 8.150 nan 0.000 0.443 144 Y N -0.518 119.723 120.300 -0.099 0.000 2.109 144 Y HA -0.160 4.370 4.550 -0.033 0.000 0.285 144 Y C 1.918 177.668 175.900 -0.250 0.000 1.131 144 Y CA 1.701 59.633 58.100 -0.280 0.000 1.121 144 Y CB -0.639 37.651 38.460 -0.283 0.000 0.987 144 Y HN 0.292 nan 8.280 nan 0.000 0.495 145 F N -0.536 119.414 119.950 -0.000 0.000 2.293 145 F HA 0.044 4.551 4.527 -0.034 0.000 0.297 145 F C 2.567 178.312 175.800 -0.093 0.000 1.089 145 F CA 0.779 58.714 58.000 -0.109 0.000 1.377 145 F CB -0.704 38.300 39.000 0.008 0.000 1.051 145 F HN 0.122 nan 8.300 nan 0.000 0.511 146 G N -0.675 108.194 108.800 0.114 0.000 2.422 146 G HA2 -0.183 3.757 3.960 -0.034 0.000 0.218 146 G HA3 -0.183 3.757 3.960 -0.034 0.000 0.218 146 G C 1.672 176.555 174.900 -0.028 0.000 1.140 146 G CA 1.409 46.535 45.100 0.043 0.000 0.775 146 G HN 0.239 nan 8.290 nan 0.000 0.545 147 T N 1.622 116.122 114.554 -0.090 0.000 2.812 147 T HA -0.095 4.235 4.350 -0.034 0.000 0.264 147 T C 2.532 177.123 174.700 -0.181 0.000 1.042 147 T CA 1.501 63.506 62.100 -0.158 0.000 1.140 147 T CB -0.211 68.511 68.868 -0.243 0.000 0.870 147 T HN 0.517 nan 8.240 nan 0.000 0.445 148 M N 0.434 119.904 119.600 -0.218 0.000 2.254 148 M HA 0.045 4.505 4.480 -0.034 0.000 0.265 148 M C 2.150 178.391 176.300 -0.098 0.000 1.066 148 M CA 1.330 56.509 55.300 -0.202 0.000 1.123 148 M CB -0.963 31.476 32.600 -0.269 0.000 1.388 148 M HN -0.044 nan 8.290 nan 0.000 0.425 149 V N 1.491 121.376 119.914 -0.048 0.000 2.287 149 V HA -0.262 3.838 4.120 -0.034 0.000 0.248 149 V C 2.861 178.942 176.094 -0.021 0.000 1.053 149 V CA 2.532 64.821 62.300 -0.017 0.000 1.027 149 V CB -0.996 30.830 31.823 0.005 0.000 0.646 149 V HN 0.613 nan 8.190 nan 0.000 0.447 150 R N -0.110 120.370 120.500 -0.034 0.000 2.081 150 R HA -0.142 4.178 4.340 -0.034 0.000 0.235 150 R C 2.282 178.568 176.300 -0.022 0.000 1.131 150 R CA 1.720 57.804 56.100 -0.026 0.000 0.960 150 R CB -0.322 29.954 30.300 -0.039 0.000 0.856 150 R HN 0.458 nan 8.270 nan 0.000 0.436 151 L N 0.864 122.054 121.223 -0.055 0.000 2.046 151 L HA -0.171 4.149 4.340 -0.034 0.000 0.208 151 L C 2.366 179.239 176.870 0.005 0.000 1.077 151 L CA 1.460 56.271 54.840 -0.049 0.000 0.747 151 L CB -0.615 41.378 42.059 -0.109 0.000 0.896 151 L HN 0.339 nan 8.230 nan 0.000 0.432 152 N N -0.031 118.668 118.700 -0.001 0.000 2.120 152 N HA -0.259 4.461 4.740 -0.034 0.000 0.188 152 N C 1.887 177.438 175.510 0.068 0.000 1.024 152 N CA 1.329 54.402 53.050 0.038 0.000 0.852 152 N CB -0.026 38.473 38.487 0.020 0.000 1.003 152 N HN 0.128 nan 8.380 nan 0.000 0.424 153 Q N 0.842 120.670 119.800 0.047 0.000 2.084 153 Q HA -0.090 4.229 4.340 -0.034 0.000 0.202 153 Q C 1.656 177.709 176.000 0.088 0.000 0.978 153 Q CA 1.693 57.530 55.803 0.056 0.000 0.844 153 Q CB -0.247 28.510 28.738 0.032 0.000 0.898 153 Q HN 0.526 nan 8.270 nan 0.000 0.426 154 E N -0.516 119.745 120.200 0.102 0.000 2.077 154 E HA -0.179 4.151 4.350 -0.034 0.000 0.193 154 E C 1.827 178.588 176.600 0.268 0.000 0.989 154 E CA 1.108 57.614 56.400 0.176 0.000 0.800 154 E CB -0.118 29.685 29.700 0.172 0.000 0.746 154 E HN 0.357 nan 8.360 nan 0.000 0.452 155 I N 1.508 122.222 120.570 0.241 0.000 2.142 155 I HA -0.249 3.901 4.170 -0.034 0.000 0.240 155 I C 2.177 178.434 176.117 0.233 0.000 1.078 155 I CA 1.439 62.917 61.300 0.297 0.000 1.343 155 I CB -0.940 37.213 38.000 0.255 0.000 1.046 155 I HN 0.067 nan 8.210 nan 0.000 0.405 156 K N 0.662 121.171 120.400 0.180 0.000 2.113 156 K HA -0.202 4.097 4.320 -0.034 0.000 0.208 156 K C 1.857 178.526 176.600 0.116 0.000 1.047 156 K CA 1.485 57.865 56.287 0.156 0.000 0.928 156 K CB -0.112 32.462 32.500 0.122 0.000 0.716 156 K HN 0.467 nan 8.250 nan 0.000 0.446 157 E N 0.755 121.014 120.200 0.098 0.000 2.371 157 E HA -0.052 4.278 4.350 -0.034 0.000 0.194 157 E C 0.885 177.492 176.600 0.013 0.000 1.012 157 E CA 0.127 56.559 56.400 0.053 0.000 0.860 157 E CB 0.226 29.954 29.700 0.045 0.000 0.811 157 E HN 0.240 nan 8.360 nan 0.000 0.502 158 S N 0.809 116.527 115.700 0.030 0.000 2.626 158 S HA 0.038 4.488 4.470 -0.034 0.000 0.257 158 S C 1.132 175.661 174.600 -0.118 0.000 1.288 158 S CA -0.567 57.559 58.200 -0.123 0.000 0.980 158 S CB 0.897 64.030 63.200 -0.112 0.000 0.975 158 S HN -0.062 nan 8.310 nan 0.000 0.577 159 E N 0.405 120.462 120.200 -0.239 0.000 2.268 159 E HA -0.027 4.303 4.350 -0.034 0.000 0.195 159 E C 2.170 178.716 176.600 -0.089 0.000 0.995 159 E CA 1.121 57.426 56.400 -0.158 0.000 0.836 159 E CB -0.808 28.753 29.700 -0.232 0.000 0.763 159 E HN 0.728 nan 8.360 nan 0.000 0.491 160 A N 0.907 123.663 122.820 -0.108 0.000 1.897 160 A HA -0.010 4.290 4.320 -0.034 0.000 0.215 160 A C 2.456 180.123 177.584 0.138 0.000 1.181 160 A CA 1.633 53.635 52.037 -0.059 0.000 0.620 160 A CB -0.906 18.133 19.000 0.064 0.000 0.821 160 A HN 0.322 nan 8.150 nan 0.000 0.443 161 G N -0.189 108.702 108.800 0.152 0.000 2.421 161 G HA2 -0.226 3.714 3.960 -0.034 0.000 0.216 161 G HA3 -0.226 3.714 3.960 -0.034 0.000 0.216 161 G C 1.671 176.668 174.900 0.161 0.000 1.171 161 G CA 1.088 46.300 45.100 0.187 0.000 0.775 161 G HN 0.548 nan 8.290 nan 0.000 0.543 162 K N -0.583 119.881 120.400 0.108 0.000 2.063 162 K HA -0.090 4.209 4.320 -0.034 0.000 0.208 162 K C 2.139 178.806 176.600 0.113 0.000 1.048 162 K CA 1.185 57.524 56.287 0.086 0.000 0.928 162 K CB -0.349 32.177 32.500 0.043 0.000 0.713 162 K HN 0.307 nan 8.250 nan 0.000 0.442 163 F N 2.034 121.975 119.950 -0.015 0.000 2.065 163 F HA -0.255 4.253 4.527 -0.031 0.000 0.298 163 F C 1.833 177.654 175.800 0.035 0.000 1.112 163 F CA 1.522 59.515 58.000 -0.012 0.000 1.212 163 F CB -0.320 38.636 39.000 -0.074 0.000 0.975 163 F HN -0.086 nan 8.300 nan 0.000 0.476 164 L N -0.247 121.062 121.223 0.142 0.000 2.043 164 L HA -0.274 4.046 4.340 -0.034 0.000 0.212 164 L C 2.758 179.659 176.870 0.052 0.000 1.075 164 L CA 1.353 56.179 54.840 -0.025 0.000 0.752 164 L CB -1.336 40.676 42.059 -0.078 0.000 0.891 164 L HN 0.296 nan 8.230 nan 0.000 0.432 165 A N -0.216 122.685 122.820 0.134 0.000 1.872 165 A HA -0.193 4.106 4.320 -0.034 0.000 0.214 165 A C 1.918 179.566 177.584 0.108 0.000 1.187 165 A CA 1.769 53.911 52.037 0.175 0.000 0.614 165 A CB -0.494 18.579 19.000 0.121 0.000 0.826 165 A HN 0.333 nan 8.150 nan 0.000 0.442 166 D N 0.108 120.515 120.400 0.011 0.000 2.178 166 D HA -0.093 4.527 4.640 -0.034 0.000 0.201 166 D C 0.652 176.905 176.300 -0.078 0.000 0.980 166 D CA 1.256 55.236 54.000 -0.034 0.000 0.842 166 D CB -0.440 40.318 40.800 -0.069 0.000 0.948 166 D HN 0.570 nan 8.370 nan 0.000 0.472 167 N N -0.731 117.859 118.700 -0.184 0.000 2.279 167 N HA 0.030 4.749 4.740 -0.034 0.000 0.226 167 N C -0.426 175.061 175.510 -0.040 0.000 1.126 167 N CA -0.276 52.643 53.050 -0.219 0.000 0.846 167 N CB 0.065 38.218 38.487 -0.558 0.000 1.050 167 N HN 0.169 nan 8.380 nan 0.000 0.502 168 Y N 0.874 121.162 120.300 -0.019 0.000 2.729 168 Y HA 0.113 4.644 4.550 -0.032 0.000 0.331 168 Y C 1.608 177.544 175.900 0.060 0.000 1.208 168 Y CA 0.922 59.085 58.100 0.105 0.000 1.521 168 Y CB 0.061 38.635 38.460 0.189 0.000 1.233 168 Y HN 0.356 nan 8.280 nan 0.000 0.539 169 G N 3.894 112.494 108.800 -0.332 0.000 2.199 169 G HA2 -0.284 3.656 3.960 -0.034 0.000 0.254 169 G HA3 -0.284 3.656 3.960 -0.034 0.000 0.254 169 G C 0.207 175.030 174.900 -0.130 0.000 0.982 169 G CA 0.238 45.170 45.100 -0.280 0.000 0.632 169 G HN 0.568 nan 8.290 nan 0.000 0.529 170 K N 0.343 120.681 120.400 -0.104 0.000 2.106 170 K HA 0.585 4.885 4.320 -0.034 0.000 0.246 170 K C -0.250 176.285 176.600 -0.108 0.000 0.987 170 K CA -0.288 55.941 56.287 -0.096 0.000 0.904 170 K CB 0.962 33.396 32.500 -0.109 0.000 1.071 170 K HN 0.050 nan 8.250 nan 0.000 0.453 171 T N 1.693 116.187 114.554 -0.100 0.000 2.744 171 T HA 0.311 4.641 4.350 -0.034 0.000 0.291 171 T C -0.272 174.325 174.700 -0.171 0.000 0.957 171 T CA -0.740 61.288 62.100 -0.120 0.000 1.002 171 T CB 0.603 69.433 68.868 -0.064 0.000 0.919 171 T HN 0.406 nan 8.240 nan 0.000 0.468 172 V N 1.247 120.975 119.914 -0.311 0.000 3.019 172 V HA 0.927 5.027 4.120 -0.034 0.000 0.317 172 V C 0.104 175.984 176.094 -0.357 0.000 1.094 172 V CA -1.193 60.948 62.300 -0.264 0.000 1.000 172 V CB 1.893 33.623 31.823 -0.155 0.000 1.060 172 V HN 0.848 nan 8.190 nan 0.000 0.443 173 S N 1.763 117.390 115.700 -0.121 0.000 2.578 173 S HA 0.501 4.951 4.470 -0.034 0.000 0.283 173 S C 0.732 175.346 174.600 0.023 0.000 1.195 173 S CA -0.730 57.432 58.200 -0.063 0.000 1.050 173 S CB 1.535 64.743 63.200 0.013 0.000 1.012 173 S HN 0.781 nan 8.310 nan 0.000 0.511 174 R N 0.781 121.373 120.500 0.153 0.000 2.105 174 R HA -0.113 4.207 4.340 -0.034 0.000 0.239 174 R C 2.544 178.947 176.300 0.171 0.000 1.135 174 R CA 1.483 57.754 56.100 0.283 0.000 0.967 174 R CB -0.398 30.047 30.300 0.241 0.000 0.861 174 R HN 0.807 nan 8.270 nan 0.000 0.442 175 R N 1.195 121.752 120.500 0.095 0.000 2.083 175 R HA -0.180 4.140 4.340 -0.034 0.000 0.237 175 R C 0.940 177.246 176.300 0.012 0.000 1.137 175 R CA 2.226 58.356 56.100 0.050 0.000 0.951 175 R CB -0.203 30.119 30.300 0.036 0.000 0.851 175 R HN 0.110 nan 8.270 nan 0.000 0.434 176 D N -0.227 120.181 120.400 0.013 0.000 2.194 176 D HA -0.110 4.510 4.640 -0.034 0.000 0.204 176 D C 1.566 177.588 176.300 -0.463 0.000 0.964 176 D CA 0.807 54.771 54.000 -0.061 0.000 0.846 176 D CB -0.356 40.529 40.800 0.143 0.000 0.962 176 D HN 0.235 nan 8.370 nan 0.000 0.490 177 F N 1.943 121.556 119.950 -0.562 0.000 2.102 177 F HA -0.181 4.326 4.527 -0.034 0.000 0.298 177 F C 1.652 177.196 175.800 -0.426 0.000 1.105 177 F CA 1.366 58.859 58.000 -0.845 0.000 1.239 177 F CB 0.004 38.913 39.000 -0.152 0.000 0.991 177 F HN -0.226 nan 8.300 nan 0.000 0.474 178 D N 0.605 121.000 120.400 -0.008 0.000 2.123 178 D HA -0.171 4.449 4.640 -0.034 0.000 0.196 178 D C 2.383 178.620 176.300 -0.104 0.000 0.992 178 D CA 1.562 55.562 54.000 -0.000 0.000 0.833 178 D CB -0.712 40.128 40.800 0.066 0.000 0.954 178 D HN 0.396 nan 8.370 nan 0.000 0.455 179 A N 0.797 123.525 122.820 -0.155 0.000 1.933 179 A HA -0.017 4.282 4.320 -0.034 0.000 0.218 179 A C 2.286 179.746 177.584 -0.207 0.000 1.175 179 A CA 2.098 54.053 52.037 -0.136 0.000 0.628 179 A CB -0.679 18.259 19.000 -0.102 0.000 0.814 179 A HN 0.232 nan 8.150 nan 0.000 0.444 180 A N -1.059 121.532 122.820 -0.382 0.000 1.877 180 A HA -0.067 4.233 4.320 -0.034 0.000 0.216 180 A C 2.068 179.449 177.584 -0.338 0.000 1.186 180 A CA 1.577 53.386 52.037 -0.381 0.000 0.620 180 A CB -0.788 17.857 19.000 -0.591 0.000 0.822 180 A HN 0.660 nan 8.150 nan 0.000 0.443 181 F N 0.985 120.615 119.950 -0.534 0.000 2.126 181 F HA -0.146 4.360 4.527 -0.034 0.000 0.299 181 F C 2.530 178.220 175.800 -0.184 0.000 1.096 181 F CA 1.484 59.288 58.000 -0.326 0.000 1.255 181 F CB -0.288 38.525 39.000 -0.312 0.000 0.997 181 F HN 0.251 nan 8.300 nan 0.000 0.479 182 A N 0.238 123.068 122.820 0.016 0.000 1.972 182 A HA -0.209 4.091 4.320 -0.034 0.000 0.219 182 A C 2.214 179.712 177.584 -0.143 0.000 1.169 182 A CA 1.707 53.736 52.037 -0.012 0.000 0.635 182 A CB -0.672 18.340 19.000 0.021 0.000 0.810 182 A HN 0.456 nan 8.150 nan 0.000 0.446 183 K N -0.217 120.062 120.400 -0.201 0.000 2.152 183 K HA -0.091 4.209 4.320 -0.034 0.000 0.206 183 K C 2.103 178.505 176.600 -0.331 0.000 1.048 183 K CA 1.590 57.746 56.287 -0.219 0.000 0.933 183 K CB -0.142 32.240 32.500 -0.197 0.000 0.721 183 K HN 0.455 nan 8.250 nan 0.000 0.447 184 S N -0.792 114.573 115.700 -0.559 0.000 2.427 184 S HA -0.009 4.441 4.470 -0.034 0.000 0.224 184 S C 1.082 175.209 174.600 -0.788 0.000 1.047 184 S CA 0.471 58.125 58.200 -0.910 0.000 0.953 184 S CB 0.031 62.278 63.200 -1.589 0.000 0.824 184 S HN 0.437 nan 8.310 nan 0.000 0.502 185 W N 1.218 122.313 121.300 -0.342 0.000 2.725 185 W HA 0.544 5.183 4.660 -0.035 0.000 0.336 185 W C 0.768 177.234 176.519 -0.088 0.000 1.012 185 W CA -0.058 57.145 57.345 -0.237 0.000 1.566 185 W CB 0.299 29.460 29.460 -0.499 0.000 1.068 185 W HN 0.350 nan 8.180 nan 0.000 0.546 186 G N 2.053 110.888 108.800 0.059 0.000 2.650 186 G HA2 -0.227 3.712 3.960 -0.034 0.000 0.686 186 G HA3 -0.227 3.712 3.960 -0.034 0.000 0.686 186 G C 0.627 175.596 174.900 0.114 0.000 1.205 186 G CA -0.283 44.864 45.100 0.079 0.000 0.781 186 G HN 0.191 nan 8.290 nan 0.000 0.648 187 K N -0.043 120.404 120.400 0.078 0.000 2.211 187 K HA -0.041 4.259 4.320 -0.034 0.000 0.203 187 K C 1.508 178.161 176.600 0.090 0.000 1.050 187 K CA 1.980 58.315 56.287 0.080 0.000 0.945 187 K CB 0.076 32.602 32.500 0.044 0.000 0.732 187 K HN 0.446 nan 8.250 nan 0.000 0.451 188 E N 1.075 121.332 120.200 0.095 0.000 2.472 188 E HA -0.040 4.290 4.350 -0.034 0.000 0.200 188 E C 0.811 177.481 176.600 0.116 0.000 1.046 188 E CA 0.605 57.060 56.400 0.091 0.000 0.871 188 E CB -0.009 29.744 29.700 0.089 0.000 0.806 188 E HN 0.381 nan 8.360 nan 0.000 0.533 189 N N -0.700 118.098 118.700 0.163 0.000 2.184 189 N HA 0.048 4.768 4.740 -0.034 0.000 0.206 189 N C 1.027 176.589 175.510 0.088 0.000 1.151 189 N CA 0.083 53.244 53.050 0.184 0.000 0.878 189 N CB 0.864 39.519 38.487 0.280 0.000 1.014 189 N HN 0.010 nan 8.380 nan 0.000 0.512 190 V N 1.528 121.481 119.914 0.065 0.000 2.469 190 V HA -0.179 3.920 4.120 -0.034 0.000 0.251 190 V C 1.906 177.863 176.094 -0.227 0.000 1.064 190 V CA 1.547 63.776 62.300 -0.118 0.000 1.066 190 V CB -0.268 31.558 31.823 0.006 0.000 0.667 190 V HN 0.252 nan 8.190 nan 0.000 0.461 191 K N 0.061 120.397 120.400 -0.106 0.000 2.525 191 K HA 0.124 4.423 4.320 -0.034 0.000 0.192 191 K C 1.895 178.437 176.600 -0.097 0.000 1.029 191 K CA 0.728 56.961 56.287 -0.090 0.000 1.029 191 K CB -0.104 32.373 32.500 -0.039 0.000 0.814 191 K HN 0.477 nan 8.250 nan 0.000 0.503 192 A N 1.046 123.782 122.820 -0.140 0.000 2.168 192 A HA 0.016 4.315 4.320 -0.034 0.000 0.215 192 A C 0.829 178.331 177.584 -0.138 0.000 1.152 192 A CA 0.438 52.430 52.037 -0.075 0.000 0.716 192 A CB 0.157 19.169 19.000 0.019 0.000 0.794 192 A HN 0.008 nan 8.150 nan 0.000 0.465 193 V N 0.456 120.211 119.914 -0.265 0.000 2.435 193 V HA 0.359 4.459 4.120 -0.034 0.000 0.290 193 V C -0.050 175.955 176.094 -0.148 0.000 1.030 193 V CA -0.720 61.436 62.300 -0.239 0.000 0.881 193 V CB 1.498 33.095 31.823 -0.376 0.000 0.983 193 V HN 0.394 nan 8.190 nan 0.000 0.445 194 K N 4.957 125.295 120.400 -0.104 0.000 2.292 194 K HA 0.704 5.004 4.320 -0.034 0.000 0.257 194 K C -1.483 175.026 176.600 -0.152 0.000 0.940 194 K CA -0.645 55.588 56.287 -0.090 0.000 0.811 194 K CB 1.440 33.937 32.500 -0.004 0.000 1.120 194 K HN 0.628 nan 8.250 nan 0.000 0.428 195 L N 3.011 124.094 121.223 -0.233 0.000 2.317 195 L HA 0.463 4.783 4.340 -0.034 0.000 0.281 195 L C -0.301 176.412 176.870 -0.263 0.000 1.024 195 L CA -0.863 53.776 54.840 -0.334 0.000 0.810 195 L CB 2.107 43.805 42.059 -0.602 0.000 1.240 195 L HN 0.695 nan 8.230 nan 0.000 0.427 196 T N 0.748 115.175 114.554 -0.212 0.000 2.856 196 T HA 0.565 4.895 4.350 -0.034 0.000 0.283 196 T C -0.618 173.958 174.700 -0.206 0.000 1.008 196 T CA -0.336 61.666 62.100 -0.163 0.000 0.997 196 T CB 1.676 70.509 68.868 -0.059 0.000 0.992 196 T HN 0.545 nan 8.240 nan 0.000 0.454 197 c N 1.579 120.045 118.600 -0.223 0.000 3.154 197 c HA 0.702 5.252 4.570 -0.034 0.000 0.312 197 c C -0.630 173.268 174.090 -0.319 0.000 1.349 197 c CA -0.768 55.393 56.329 -0.281 0.000 1.518 197 c CB 2.239 44.575 42.510 -0.290 0.000 1.934 197 c HN 0.857 nan 8.230 nan 0.000 0.462 198 Q N 0.031 119.473 119.800 -0.598 0.000 2.451 198 Q HA 0.614 4.934 4.340 -0.034 0.000 0.281 198 Q C -0.221 175.351 176.000 -0.712 0.000 1.099 198 Q CA -0.058 55.393 55.803 -0.588 0.000 0.806 198 Q CB 2.274 30.706 28.738 -0.510 0.000 1.419 198 Q HN 1.325 nan 8.270 nan 0.000 0.427 199 G N 1.956 110.600 108.800 -0.261 0.000 2.746 199 G HA2 -0.194 3.746 3.960 -0.034 0.000 0.685 199 G HA3 -0.194 3.746 3.960 -0.034 0.000 0.685 199 G C -1.108 173.792 174.900 0.001 0.000 1.350 199 G CA -0.622 44.463 45.100 -0.024 0.000 0.837 199 G HN 0.540 nan 8.290 nan 0.000 0.564 200 N N 0.962 119.701 118.700 0.066 0.000 2.558 200 N HA 0.564 5.284 4.740 -0.034 0.000 0.285 200 N C -1.952 173.607 175.510 0.081 0.000 1.112 200 N CA -1.100 51.984 53.050 0.056 0.000 0.857 200 N CB 1.059 39.564 38.487 0.031 0.000 1.376 200 N HN 0.645 nan 8.380 nan 0.000 0.526 201 P HA 0.304 nan 4.420 nan 0.000 0.269 201 P C -0.614 176.769 177.300 0.139 0.000 1.215 201 P CA -0.490 62.672 63.100 0.105 0.000 0.780 201 P CB 0.415 32.178 31.700 0.105 0.000 0.898 202 A N 2.429 125.313 122.820 0.106 0.000 2.440 202 A HA 0.447 4.747 4.320 -0.034 0.000 0.251 202 A C -0.487 177.205 177.584 0.179 0.000 1.089 202 A CA -0.269 51.799 52.037 0.053 0.000 0.779 202 A CB -0.551 18.472 19.000 0.039 0.000 1.022 202 A HN 0.589 nan 8.150 nan 0.000 0.492 203 Y N 0.845 121.206 120.300 0.102 0.000 2.425 203 Y HA 0.611 5.150 4.550 -0.017 0.000 0.344 203 Y C -0.663 175.302 175.900 0.108 0.000 0.969 203 Y CA -1.982 56.199 58.100 0.136 0.000 1.052 203 Y CB 0.789 39.319 38.460 0.117 0.000 1.215 203 Y HN 0.544 nan 8.280 nan 0.000 0.451 204 L N 3.756 125.144 121.223 0.274 0.000 2.499 204 L HA 0.226 4.546 4.340 -0.034 0.000 0.273 204 L C 0.940 177.971 176.870 0.268 0.000 1.195 204 L CA 1.525 56.420 54.840 0.092 0.000 0.882 204 L CB 0.698 42.769 42.059 0.020 0.000 1.133 204 L HN 1.092 nan 8.230 nan 0.000 0.483 205 T N 0.302 114.935 114.554 0.132 0.000 2.964 205 T HA 0.309 4.639 4.350 -0.034 0.000 0.250 205 T C 0.388 175.198 174.700 0.183 0.000 0.982 205 T CA 0.083 62.320 62.100 0.227 0.000 0.959 205 T CB 0.077 69.032 68.868 0.145 0.000 1.141 205 T HN 0.587 nan 8.240 nan 0.000 0.494 206 E N 0.090 120.340 120.200 0.083 0.000 2.392 206 E HA 0.550 4.879 4.350 -0.034 0.000 0.279 206 E C -2.022 174.575 176.600 -0.005 0.000 0.964 206 E CA -1.021 55.419 56.400 0.067 0.000 0.777 206 E CB 1.780 31.532 29.700 0.087 0.000 1.249 206 E HN 0.084 nan 8.360 nan 0.000 0.449 207 I N 2.983 123.562 120.570 0.015 0.000 2.447 207 I HA 0.306 4.456 4.170 -0.034 0.000 0.287 207 I C -0.745 175.356 176.117 -0.027 0.000 1.023 207 I CA -0.514 60.774 61.300 -0.020 0.000 1.083 207 I CB 1.344 39.380 38.000 0.059 0.000 1.245 207 I HN 0.605 nan 8.210 nan 0.000 0.434 208 Q N 6.125 125.896 119.800 -0.047 0.000 2.331 208 Q HA 0.705 5.025 4.340 -0.034 0.000 0.267 208 Q C -0.990 174.991 176.000 -0.033 0.000 1.006 208 Q CA -0.484 55.282 55.803 -0.062 0.000 0.818 208 Q CB 3.187 31.913 28.738 -0.020 0.000 1.276 208 Q HN 0.518 nan 8.270 nan 0.000 0.450 209 I N 1.287 121.847 120.570 -0.018 0.000 2.436 209 I HA 0.302 4.452 4.170 -0.034 0.000 0.289 209 I C -0.369 175.803 176.117 0.092 0.000 1.010 209 I CA -0.665 60.660 61.300 0.042 0.000 1.098 209 I CB 2.165 40.233 38.000 0.113 0.000 1.266 209 I HN 0.434 nan 8.210 nan 0.000 0.434 210 S N 6.823 122.599 115.700 0.127 0.000 2.465 210 S HA 0.577 5.027 4.470 -0.034 0.000 0.279 210 S C -0.209 174.511 174.600 0.200 0.000 1.201 210 S CA -0.344 57.947 58.200 0.151 0.000 1.053 210 S CB 0.442 63.720 63.200 0.131 0.000 0.953 210 S HN 0.325 nan 8.310 nan 0.000 0.488 211 I N 3.063 123.721 120.570 0.146 0.000 2.474 211 I HA 0.320 4.470 4.170 -0.034 0.000 0.294 211 I C 0.042 176.213 176.117 0.089 0.000 1.005 211 I CA -0.912 60.417 61.300 0.048 0.000 1.113 211 I CB 1.662 39.638 38.000 -0.040 0.000 1.289 211 I HN 0.350 nan 8.210 nan 0.000 0.436 212 K N 3.619 124.025 120.400 0.010 0.000 2.448 212 K HA 0.149 4.449 4.320 -0.034 0.000 0.278 212 K C 0.975 177.637 176.600 0.102 0.000 1.009 212 K CA -0.008 56.302 56.287 0.039 0.000 0.995 212 K CB 0.937 33.427 32.500 -0.015 0.000 0.917 212 K HN 0.786 nan 8.250 nan 0.000 0.481 213 A N 3.388 126.280 122.820 0.119 0.000 1.933 213 A HA -0.209 4.090 4.320 -0.034 0.000 0.218 213 A C 1.508 179.158 177.584 0.110 0.000 1.175 213 A CA 2.070 54.221 52.037 0.189 0.000 0.628 213 A CB -0.487 18.428 19.000 -0.142 0.000 0.814 213 A HN 0.932 nan 8.150 nan 0.000 0.444 214 D N -0.409 119.994 120.400 0.005 0.000 2.371 214 D HA 0.195 4.815 4.640 -0.034 0.000 0.221 214 D C 1.136 177.422 176.300 -0.024 0.000 0.986 214 D CA 0.992 54.983 54.000 -0.016 0.000 0.899 214 D CB -0.130 40.648 40.800 -0.037 0.000 0.902 214 D HN 0.356 nan 8.370 nan 0.000 0.530 215 A N -0.388 122.412 122.820 -0.035 0.000 2.348 215 A HA 0.287 4.587 4.320 -0.034 0.000 0.224 215 A C 1.740 179.256 177.584 -0.113 0.000 1.227 215 A CA -0.362 51.622 52.037 -0.089 0.000 0.885 215 A CB -0.403 18.511 19.000 -0.144 0.000 0.933 215 A HN 0.193 nan 8.150 nan 0.000 0.506 216 I N 0.465 120.990 120.570 -0.074 0.000 2.454 216 I HA -0.161 3.989 4.170 -0.034 0.000 0.254 216 I C 1.091 177.100 176.117 -0.180 0.000 1.156 216 I CA 1.272 62.469 61.300 -0.171 0.000 1.433 216 I CB -0.110 37.720 38.000 -0.282 0.000 1.082 216 I HN 0.248 nan 8.210 nan 0.000 0.432 217 N N 0.553 119.184 118.700 -0.115 0.000 2.322 217 N HA 0.238 4.958 4.740 -0.034 0.000 0.194 217 N C 0.148 175.610 175.510 -0.080 0.000 1.126 217 N CA 0.448 53.441 53.050 -0.095 0.000 0.845 217 N CB 0.250 38.702 38.487 -0.059 0.000 0.976 217 N HN 0.295 nan 8.380 nan 0.000 0.475 218 A N 1.229 123.994 122.820 -0.092 0.000 2.320 218 A HA 0.675 4.974 4.320 -0.034 0.000 0.334 218 A C -2.398 175.132 177.584 -0.089 0.000 1.147 218 A CA -1.432 50.559 52.037 -0.077 0.000 0.820 218 A CB 0.613 19.570 19.000 -0.072 0.000 1.218 218 A HN -0.112 nan 8.150 nan 0.000 0.482 219 P HA 0.182 nan 4.420 nan 0.000 0.267 219 P C -0.550 176.709 177.300 -0.069 0.000 1.200 219 P CA 0.062 63.144 63.100 -0.031 0.000 0.772 219 P CB 0.236 31.949 31.700 0.022 0.000 0.855 220 L N 1.728 122.883 121.223 -0.113 0.000 2.485 220 L HA 0.216 4.536 4.340 -0.034 0.000 0.275 220 L C 1.032 177.885 176.870 -0.029 0.000 1.207 220 L CA 0.887 55.522 54.840 -0.342 0.000 0.855 220 L CB -0.071 41.535 42.059 -0.756 0.000 1.114 220 L HN 0.600 nan 8.230 nan 0.000 0.485 221 S N 0.957 116.597 115.700 -0.100 0.000 2.672 221 S HA 0.543 4.993 4.470 -0.034 0.000 0.271 221 S C 0.460 175.200 174.600 0.233 0.000 1.171 221 S CA -0.285 58.056 58.200 0.236 0.000 0.817 221 S CB 1.248 64.511 63.200 0.106 0.000 1.150 221 S HN 0.597 nan 8.310 nan 0.000 0.478 222 A N 0.948 123.939 122.820 0.285 0.000 2.042 222 A HA -0.121 4.178 4.320 -0.034 0.000 0.222 222 A C 1.385 179.083 177.584 0.191 0.000 1.167 222 A CA 2.114 54.315 52.037 0.272 0.000 0.649 222 A CB -1.421 17.686 19.000 0.178 0.000 0.809 222 A HN 0.840 nan 8.150 nan 0.000 0.457 223 N N -0.880 117.860 118.700 0.066 0.000 2.270 223 N HA 0.112 4.832 4.740 -0.034 0.000 0.198 223 N C 1.071 176.521 175.510 -0.099 0.000 1.117 223 N CA 0.436 53.492 53.050 0.010 0.000 0.845 223 N CB 0.478 38.965 38.487 -0.001 0.000 0.980 223 N HN 0.314 nan 8.380 nan 0.000 0.486 224 S N -0.089 115.429 115.700 -0.303 0.000 2.501 224 S HA 0.164 4.614 4.470 -0.034 0.000 0.220 224 S C 0.123 174.363 174.600 -0.600 0.000 0.997 224 S CA 0.426 58.270 58.200 -0.593 0.000 0.919 224 S CB 0.113 62.677 63.200 -1.061 0.000 0.778 224 S HN 0.175 nan 8.310 nan 0.000 0.523 225 F N 0.635 120.573 119.950 -0.020 0.000 2.440 225 F HA 0.586 5.093 4.527 -0.033 0.000 0.328 225 F C -0.090 175.726 175.800 0.027 0.000 1.070 225 F CA -1.055 56.948 58.000 0.006 0.000 1.011 225 F CB 0.881 39.908 39.000 0.045 0.000 1.226 225 F HN -0.162 nan 8.300 nan 0.000 0.491 226 L N 3.831 125.196 121.223 0.236 0.000 2.372 226 L HA 0.407 4.727 4.340 -0.034 0.000 0.273 226 L C -2.386 174.556 176.870 0.120 0.000 0.989 226 L CA -2.156 52.769 54.840 0.142 0.000 0.841 226 L CB 2.049 44.169 42.059 0.103 0.000 1.225 226 L HN 0.289 nan 8.230 nan 0.000 0.414 227 P HA 0.054 nan 4.420 nan 0.000 0.266 227 P C -1.447 175.868 177.300 0.026 0.000 1.195 227 P CA -0.152 62.974 63.100 0.044 0.000 0.768 227 P CB 0.959 32.680 31.700 0.035 0.000 0.838 228 Q N 2.924 122.724 119.800 0.000 0.000 2.544 228 Q HA 0.608 4.928 4.340 -0.034 0.000 0.291 228 Q C -2.526 173.420 176.000 -0.090 0.000 1.068 228 Q CA -1.754 54.039 55.803 -0.018 0.000 0.785 228 Q CB -0.120 28.640 28.738 0.037 0.000 1.481 228 Q HN 0.084 nan 8.270 nan 0.000 0.430 229 P HA 0.080 nan 4.420 nan 0.000 0.245 229 P C -0.896 176.171 177.300 -0.390 0.000 1.206 229 P CA 0.448 63.345 63.100 -0.338 0.000 0.781 229 P CB 0.124 31.555 31.700 -0.448 0.000 0.994 230 H N 0.635 119.700 119.070 -0.008 0.000 2.673 230 H HA 0.232 4.768 4.556 -0.034 0.000 0.293 230 H C -1.630 173.672 175.328 -0.044 0.000 1.065 230 H CA -1.993 54.044 56.048 -0.019 0.000 1.236 230 H CB 1.215 30.973 29.762 -0.008 0.000 1.389 230 H HN -0.038 nan 8.280 nan 0.000 0.481 231 P HA 0.025 nan 4.420 nan 0.000 0.225 231 P C 0.791 178.053 177.300 -0.063 0.000 1.156 231 P CA 1.264 64.347 63.100 -0.029 0.000 0.787 231 P CB 0.817 32.498 31.700 -0.031 0.000 0.802 232 G N 0.962 109.744 108.800 -0.028 0.000 2.396 232 G HA2 -0.130 3.810 3.960 -0.034 0.000 0.254 232 G HA3 -0.130 3.810 3.960 -0.034 0.000 0.254 232 G C -0.554 174.294 174.900 -0.086 0.000 1.248 232 G CA 0.031 45.086 45.100 -0.075 0.000 1.033 232 G HN 0.337 nan 8.290 nan 0.000 0.502 233 N N -0.573 118.054 118.700 -0.123 0.000 2.282 233 N HA 0.220 4.940 4.740 -0.034 0.000 0.240 233 N C 1.220 176.649 175.510 -0.135 0.000 1.182 233 N CA 0.873 53.860 53.050 -0.105 0.000 0.874 233 N CB -0.295 38.137 38.487 -0.092 0.000 1.126 233 N HN 0.559 nan 8.380 nan 0.000 0.516 234 c N -0.471 118.010 118.600 -0.199 0.000 2.495 234 c HA 0.495 5.045 4.570 -0.034 0.000 0.275 234 c C 1.616 175.681 174.090 -0.043 0.000 1.392 234 c CA 0.738 56.929 56.329 -0.229 0.000 1.766 234 c CB -1.380 40.749 42.510 -0.635 0.000 1.933 234 c HN 0.773 nan 8.230 nan 0.000 0.519 235 G N 0.679 109.467 108.800 -0.019 0.000 2.645 235 G HA2 -0.268 3.672 3.960 -0.034 0.000 0.239 235 G HA3 -0.268 3.672 3.960 -0.034 0.000 0.239 235 G C 0.523 175.493 174.900 0.117 0.000 1.331 235 G CA 0.295 45.421 45.100 0.043 0.000 0.890 235 G HN 0.348 nan 8.290 nan 0.000 0.572 236 K N 0.047 120.512 120.400 0.107 0.000 2.155 236 K HA 0.146 4.446 4.320 -0.034 0.000 0.203 236 K C 1.411 178.098 176.600 0.145 0.000 1.052 236 K CA 1.751 58.105 56.287 0.113 0.000 0.948 236 K CB -0.144 32.395 32.500 0.066 0.000 0.728 236 K HN 0.948 nan 8.250 nan 0.000 0.448 237 T N -1.343 113.303 114.554 0.154 0.000 2.903 237 T HA 0.606 4.936 4.350 -0.034 0.000 0.299 237 T C -0.662 174.151 174.700 0.189 0.000 1.093 237 T CA -1.065 61.069 62.100 0.057 0.000 1.002 237 T CB 1.470 70.337 68.868 -0.002 0.000 1.127 237 T HN 0.092 nan 8.240 nan 0.000 0.488 238 F N -1.129 118.835 119.950 0.024 0.000 2.773 238 F HA 0.762 5.267 4.527 -0.036 0.000 0.314 238 F C -1.752 174.068 175.800 0.033 0.000 1.160 238 F CA -1.672 56.341 58.000 0.021 0.000 0.920 238 F CB 0.596 39.589 39.000 -0.012 0.000 1.323 238 F HN 0.486 nan 8.300 nan 0.000 0.457 239 V N 2.996 123.057 119.914 0.245 0.000 2.439 239 V HA 0.322 4.422 4.120 -0.034 0.000 0.282 239 V C 0.031 176.245 176.094 0.200 0.000 1.039 239 V CA -0.641 61.742 62.300 0.139 0.000 0.913 239 V CB 1.445 33.355 31.823 0.144 0.000 0.983 239 V HN 0.522 nan 8.190 nan 0.000 0.460 240 I N 3.623 124.221 120.570 0.048 0.000 2.243 240 I HA 0.154 4.304 4.170 -0.034 0.000 0.297 240 I C 0.512 176.712 176.117 0.139 0.000 1.161 240 I CA -0.260 61.047 61.300 0.010 0.000 1.298 240 I CB -0.298 37.620 38.000 -0.137 0.000 1.475 240 I HN 0.659 nan 8.210 nan 0.000 0.561 241 D N 6.228 126.822 120.400 0.322 0.000 2.583 241 D HA -0.047 4.573 4.640 -0.034 0.000 0.232 241 D C 0.489 176.804 176.300 0.026 0.000 1.128 241 D CA 0.464 54.577 54.000 0.187 0.000 0.859 241 D CB 0.816 41.780 40.800 0.274 0.000 1.169 241 D HN 0.543 nan 8.370 nan 0.000 0.481 242 K N 1.673 121.894 120.400 -0.298 0.000 2.109 242 K HA 0.701 5.001 4.320 -0.034 0.000 0.243 242 K C -0.609 175.801 176.600 -0.316 0.000 1.006 242 K CA -1.132 54.823 56.287 -0.554 0.000 0.917 242 K CB 1.130 33.244 32.500 -0.644 0.000 1.081 242 K HN 0.273 nan 8.250 nan 0.000 0.468 243 A N -0.109 122.534 122.820 -0.296 0.000 2.327 243 A HA 0.589 4.888 4.320 -0.034 0.000 0.283 243 A C 0.622 178.156 177.584 -0.083 0.000 1.127 243 A CA -0.013 51.904 52.037 -0.201 0.000 0.810 243 A CB 0.110 18.945 19.000 -0.274 0.000 1.066 243 A HN 1.122 nan 8.150 nan 0.000 0.492 244 G N 0.691 109.469 108.800 -0.037 0.000 2.223 244 G HA2 0.052 3.991 3.960 -0.034 0.000 0.200 244 G HA3 0.052 3.991 3.960 -0.034 0.000 0.200 244 G C -0.102 174.681 174.900 -0.194 0.000 1.061 244 G CA -0.132 44.893 45.100 -0.125 0.000 0.790 244 G HN 1.631 nan 8.290 nan 0.000 0.498 245 Y N 0.000 120.149 120.300 -0.252 0.000 2.660 245 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 245 Y CA 0.000 57.847 58.100 -0.422 0.000 1.940 245 Y CB 0.000 38.213 38.460 -0.411 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758