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 3kax_1_A DATA FIRST_RESID 19 DATA SEQUENCE DTYKNEELIH AWIADXDFEV PQPIQTALKK RIEHPIFGYT LPPENIGDII DATA SEQUENCE CNWTKKQYNW DIQKEWIVFS AGIVPALSTS IQAFTKENES VLVQPPIYPP DATA SEQUENCE FFEXVTTNNR QLCVSPLQKQ NDTYAIDFEH LEKQFQQGVK LXLLCSPHNP DATA SEQUENCE IGRVWKKEEL TKLGSLCTKY NVIVVADEIH SDIIYADHTH TPFASLSEEL DATA SEQUENCE AARTITCXAP SXTFNIAGLQ ASIIIIPNEK LRQAFTSIQY RQGFHGLNIF DATA SEQUENCE AYTAXQSAYT ECNDWLNEIR FYIEDNAKFA CEYIKDHIPT LSVXKPEGSF DATA SEQUENCE LLWIDCSALN LSQDERTKLL EEKGKIIVEP GEKYGLGGEE HIGINIGCPR DATA SEQUENCE SVLEEILNRL RHTFS 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.324 176.300 0.039 0.000 2.045 19 D CA 0.000 54.205 54.000 0.342 0.000 0.868 19 D CB 0.000 40.956 40.800 0.260 0.000 0.688 20 T N -1.054 113.373 114.554 -0.212 0.000 3.041 20 T HA 0.428 4.785 4.350 0.011 0.000 0.321 20 T C -1.597 172.904 174.700 -0.332 0.000 1.184 20 T CA -0.336 61.690 62.100 -0.124 0.000 1.050 20 T CB 0.417 69.275 68.868 -0.016 0.000 1.159 20 T HN 0.384 nan 8.240 nan 0.000 0.469 21 Y N 2.867 123.081 120.300 -0.144 0.000 2.708 21 Y HA 0.346 4.902 4.550 0.010 0.000 0.287 21 Y C 1.929 177.807 175.900 -0.036 0.000 1.145 21 Y CA -0.491 57.545 58.100 -0.106 0.000 1.249 21 Y CB 0.528 38.927 38.460 -0.102 0.000 1.152 21 Y HN 0.574 nan 8.280 nan 0.000 0.532 22 K N 0.760 121.200 120.400 0.066 0.000 2.074 22 K HA -0.223 4.104 4.320 0.011 0.000 0.209 22 K C 1.786 178.406 176.600 0.033 0.000 1.048 22 K CA 1.833 58.149 56.287 0.048 0.000 0.926 22 K CB -0.007 32.508 32.500 0.024 0.000 0.713 22 K HN 0.164 nan 8.250 nan 0.000 0.444 23 N N 0.048 118.752 118.700 0.007 0.000 2.376 23 N HA -0.047 4.700 4.740 0.011 0.000 0.177 23 N C 0.092 175.614 175.510 0.020 0.000 1.024 23 N CA 0.361 53.412 53.050 0.001 0.000 0.893 23 N CB 0.087 38.558 38.487 -0.026 0.000 0.980 23 N HN 0.194 nan 8.380 nan 0.000 0.439 24 E N 0.356 120.583 120.200 0.045 0.000 2.421 24 E HA 0.116 4.473 4.350 0.011 0.000 0.253 24 E C -0.334 176.308 176.600 0.070 0.000 1.277 24 E CA -0.226 56.219 56.400 0.076 0.000 0.968 24 E CB 0.511 30.312 29.700 0.167 0.000 1.040 24 E HN 0.041 nan 8.360 nan 0.000 0.512 25 E N 0.260 120.498 120.200 0.064 0.000 2.250 25 E HA 0.321 4.678 4.350 0.011 0.000 0.265 25 E C -1.174 175.446 176.600 0.033 0.000 1.033 25 E CA -0.715 55.713 56.400 0.047 0.000 0.888 25 E CB 0.682 30.410 29.700 0.046 0.000 1.151 25 E HN 0.367 nan 8.360 nan 0.000 0.412 26 L N 3.535 124.772 121.223 0.023 0.000 2.361 26 L HA 0.329 4.676 4.340 0.011 0.000 0.278 26 L C -0.613 176.245 176.870 -0.020 0.000 1.113 26 L CA 0.577 55.402 54.840 -0.024 0.000 0.849 26 L CB 0.060 42.106 42.059 -0.021 0.000 1.155 26 L HN 0.549 nan 8.230 nan 0.000 0.452 27 I N 4.191 124.711 120.570 -0.083 0.000 2.676 27 I HA 0.292 4.468 4.170 0.011 0.000 0.309 27 I C -0.257 175.749 176.117 -0.184 0.000 0.990 27 I CA -0.667 60.612 61.300 -0.035 0.000 1.168 27 I CB 1.023 39.012 38.000 -0.019 0.000 1.343 27 I HN 0.469 nan 8.210 nan 0.000 0.482 28 H N 4.356 123.450 119.070 0.040 0.000 2.718 28 H HA 0.310 4.872 4.556 0.011 0.000 0.295 28 H C 0.165 175.550 175.328 0.095 0.000 1.051 28 H CA -0.418 55.676 56.048 0.076 0.000 1.260 28 H CB 1.674 31.486 29.762 0.082 0.000 1.403 28 H HN 0.751 nan 8.280 nan 0.000 0.488 29 A N 3.633 126.559 122.820 0.177 0.000 2.235 29 A HA -0.049 4.278 4.320 0.011 0.000 0.208 29 A C 0.340 178.092 177.584 0.280 0.000 1.172 29 A CA 0.178 52.320 52.037 0.176 0.000 0.786 29 A CB 0.225 19.312 19.000 0.145 0.000 0.804 29 A HN 0.615 nan 8.150 nan 0.000 0.479 30 W N -0.088 121.288 121.300 0.128 0.000 2.915 30 W HA 0.580 5.248 4.660 0.013 0.000 0.337 30 W C -2.177 174.430 176.519 0.146 0.000 1.102 30 W CA -0.679 56.754 57.345 0.146 0.000 1.224 30 W CB 1.563 31.119 29.460 0.161 0.000 1.416 30 W HN -0.108 nan 8.180 nan 0.000 0.503 31 I N 2.917 123.377 120.570 -0.184 0.000 3.102 31 I HA 0.244 4.421 4.170 0.011 0.000 0.310 31 I C 0.794 176.793 176.117 -0.196 0.000 1.246 31 I CA -0.712 60.577 61.300 -0.020 0.000 0.979 31 I CB 1.140 39.118 38.000 -0.037 0.000 1.267 31 I HN 0.568 nan 8.210 nan 0.000 0.451 32 A N 1.548 124.437 122.820 0.115 0.000 2.169 32 A HA 0.117 4.443 4.320 0.011 0.000 0.212 32 A C 0.470 178.173 177.584 0.199 0.000 1.153 32 A CA 0.673 52.831 52.037 0.201 0.000 0.756 32 A CB -0.314 18.847 19.000 0.269 0.000 0.813 32 A HN 0.718 nan 8.150 nan 0.000 0.471 36 F N 0.637 120.553 119.950 -0.057 0.000 2.576 36 F HA 0.469 5.008 4.527 0.019 0.000 0.313 36 F C 0.853 176.683 175.800 0.051 0.000 1.078 36 F CA -0.961 57.040 58.000 0.001 0.000 0.921 36 F CB 1.415 40.437 39.000 0.037 0.000 1.232 36 F HN -0.185 nan 8.300 nan 0.000 0.459 37 E N 0.963 121.325 120.200 0.270 0.000 2.398 37 E HA 0.237 4.593 4.350 0.011 0.000 0.263 37 E C -0.609 176.043 176.600 0.087 0.000 1.046 37 E CA -0.380 56.098 56.400 0.130 0.000 0.908 37 E CB 1.010 30.758 29.700 0.080 0.000 0.963 37 E HN 0.277 nan 8.360 nan 0.000 0.431 38 V N 5.031 124.918 119.914 -0.044 0.000 2.720 38 V HA -0.056 4.071 4.120 0.011 0.000 0.307 38 V C -1.935 173.935 176.094 -0.373 0.000 1.071 38 V CA -0.848 61.328 62.300 -0.206 0.000 1.199 38 V CB -0.194 31.525 31.823 -0.173 0.000 0.900 38 V HN 0.640 nan 8.190 nan 0.000 0.494 39 P HA 0.009 nan 4.420 nan 0.000 0.264 39 P C 0.456 177.523 177.300 -0.388 0.000 1.183 39 P CA 0.147 62.738 63.100 -0.849 0.000 0.763 39 P CB 0.530 31.608 31.700 -1.036 0.000 0.807 40 Q N 6.154 125.817 119.800 -0.229 0.000 2.112 40 Q HA -0.175 4.171 4.340 0.011 0.000 0.206 40 Q C -0.880 175.038 176.000 -0.136 0.000 0.987 40 Q CA 2.724 58.447 55.803 -0.133 0.000 0.858 40 Q CB -1.934 26.767 28.738 -0.062 0.000 0.905 40 Q HN 0.393 nan 8.270 nan 0.000 0.420 41 P HA -0.115 nan 4.420 nan 0.000 0.218 41 P C 0.821 178.024 177.300 -0.162 0.000 1.148 41 P CA 1.217 64.240 63.100 -0.128 0.000 0.822 41 P CB -0.058 31.571 31.700 -0.119 0.000 0.784 42 I N -0.925 119.507 120.570 -0.229 0.000 2.202 42 I HA -0.260 3.917 4.170 0.011 0.000 0.242 42 I C 2.465 178.482 176.117 -0.166 0.000 1.091 42 I CA 1.436 62.597 61.300 -0.231 0.000 1.368 42 I CB -0.680 37.135 38.000 -0.308 0.000 1.058 42 I HN -0.036 nan 8.210 nan 0.000 0.410 43 Q N 0.148 119.852 119.800 -0.161 0.000 2.077 43 Q HA -0.215 4.131 4.340 0.011 0.000 0.206 43 Q C 2.224 178.169 176.000 -0.092 0.000 0.989 43 Q CA 2.288 58.016 55.803 -0.125 0.000 0.853 43 Q CB -0.417 28.254 28.738 -0.112 0.000 0.907 43 Q HN 0.476 nan 8.270 nan 0.000 0.418 44 T N 0.763 115.268 114.554 -0.082 0.000 2.746 44 T HA -0.157 4.200 4.350 0.011 0.000 0.267 44 T C 1.883 176.559 174.700 -0.039 0.000 1.039 44 T CA 1.262 63.331 62.100 -0.053 0.000 1.142 44 T CB -0.283 68.557 68.868 -0.047 0.000 0.866 44 T HN 0.423 nan 8.240 nan 0.000 0.444 45 A N 0.825 123.613 122.820 -0.053 0.000 1.969 45 A HA 0.088 4.414 4.320 0.011 0.000 0.218 45 A C 2.259 179.851 177.584 0.014 0.000 1.169 45 A CA 1.006 53.026 52.037 -0.029 0.000 0.635 45 A CB -0.656 18.309 19.000 -0.057 0.000 0.810 45 A HN 0.471 nan 8.150 nan 0.000 0.445 46 L N -0.765 120.452 121.223 -0.010 0.000 2.072 46 L HA -0.141 4.205 4.340 0.011 0.000 0.205 46 L C 2.547 179.438 176.870 0.034 0.000 1.079 46 L CA 1.308 56.161 54.840 0.021 0.000 0.752 46 L CB -0.410 41.576 42.059 -0.123 0.000 0.906 46 L HN 0.314 nan 8.230 nan 0.000 0.436 47 K N 0.366 120.759 120.400 -0.010 0.000 2.009 47 K HA -0.266 4.061 4.320 0.011 0.000 0.210 47 K C 2.170 178.808 176.600 0.064 0.000 1.049 47 K CA 1.565 57.859 56.287 0.011 0.000 0.929 47 K CB -0.209 32.285 32.500 -0.010 0.000 0.714 47 K HN 0.168 nan 8.250 nan 0.000 0.440 48 K N 0.997 121.429 120.400 0.054 0.000 2.063 48 K HA -0.227 4.100 4.320 0.011 0.000 0.208 48 K C 2.272 178.944 176.600 0.119 0.000 1.048 48 K CA 1.449 57.775 56.287 0.066 0.000 0.928 48 K CB -0.014 32.508 32.500 0.037 0.000 0.713 48 K HN -0.114 nan 8.250 nan 0.000 0.442 49 R N 1.136 121.734 120.500 0.162 0.000 2.092 49 R HA -0.005 4.341 4.340 0.011 0.000 0.231 49 R C 1.890 178.410 176.300 0.366 0.000 1.119 49 R CA 1.322 57.565 56.100 0.238 0.000 0.970 49 R CB -0.409 30.048 30.300 0.262 0.000 0.864 49 R HN 0.282 nan 8.270 nan 0.000 0.440 50 I N 0.612 121.407 120.570 0.374 0.000 2.614 50 I HA -0.164 4.013 4.170 0.011 0.000 0.258 50 I C 1.784 178.082 176.117 0.300 0.000 1.189 50 I CA 1.058 62.634 61.300 0.460 0.000 1.462 50 I CB -0.245 37.929 38.000 0.291 0.000 1.092 50 I HN 0.284 nan 8.210 nan 0.000 0.442 51 E N -0.136 120.180 120.200 0.192 0.000 2.130 51 E HA -0.270 4.087 4.350 0.011 0.000 0.196 51 E C 0.780 177.449 176.600 0.114 0.000 0.998 51 E CA 0.998 57.472 56.400 0.123 0.000 0.806 51 E CB -0.203 29.554 29.700 0.095 0.000 0.738 51 E HN 0.464 nan 8.360 nan 0.000 0.459 52 H N 1.344 120.434 119.070 0.034 0.000 2.969 52 H HA 0.088 4.650 4.556 0.011 0.000 0.269 52 H C -2.154 173.061 175.328 -0.189 0.000 1.223 52 H CA -2.608 53.410 56.048 -0.051 0.000 1.400 52 H CB 0.769 30.508 29.762 -0.039 0.000 1.500 52 H HN -0.122 nan 8.280 nan 0.000 0.486 53 P HA 0.132 nan 4.420 nan 0.000 0.218 53 P C -0.825 175.881 177.300 -0.991 0.000 1.793 53 P CA 0.247 62.912 63.100 -0.725 0.000 0.941 53 P CB -0.338 31.153 31.700 -0.348 0.000 1.919 54 I N 0.828 120.643 120.570 -1.259 0.000 2.512 54 I HA 0.290 4.466 4.170 0.011 0.000 0.287 54 I C -0.330 175.382 176.117 -0.675 0.000 1.069 54 I CA -0.824 59.965 61.300 -0.852 0.000 1.056 54 I CB 1.814 39.490 38.000 -0.540 0.000 1.229 54 I HN -0.182 nan 8.210 nan 0.000 0.429 55 F N 4.291 124.177 119.950 -0.108 0.000 2.879 55 F HA 0.421 4.955 4.527 0.011 0.000 0.354 55 F C 1.080 176.833 175.800 -0.078 0.000 1.291 55 F CA -0.905 57.029 58.000 -0.110 0.000 1.238 55 F CB 0.497 39.447 39.000 -0.083 0.000 1.005 55 F HN 0.385 nan 8.300 nan 0.000 0.508 56 G N -1.026 107.808 108.800 0.056 0.000 2.563 56 G HA2 0.120 4.087 3.960 0.011 0.000 0.283 56 G HA3 0.120 4.087 3.960 0.011 0.000 0.283 56 G C -1.076 173.861 174.900 0.062 0.000 1.309 56 G CA -0.469 44.666 45.100 0.058 0.000 1.022 56 G HN 0.261 nan 8.290 nan 0.000 0.501 57 Y N -0.085 120.200 120.300 -0.025 0.000 2.620 57 Y HA 0.408 4.965 4.550 0.012 0.000 0.330 57 Y C 0.579 176.463 175.900 -0.026 0.000 1.186 57 Y CA 0.767 58.846 58.100 -0.035 0.000 1.467 57 Y CB 0.729 39.147 38.460 -0.069 0.000 1.262 57 Y HN 0.521 nan 8.280 nan 0.000 0.550 58 T N 6.598 120.637 114.554 -0.859 0.000 2.903 58 T HA 0.541 4.898 4.350 0.011 0.000 0.299 58 T C -0.796 173.385 174.700 -0.866 0.000 1.093 58 T CA -0.825 60.860 62.100 -0.692 0.000 1.002 58 T CB 0.567 69.247 68.868 -0.313 0.000 1.127 58 T HN 0.681 nan 8.240 nan 0.000 0.488 59 L N 3.411 124.305 121.223 -0.549 0.000 2.476 59 L HA 0.421 4.767 4.340 0.011 0.000 0.255 59 L C -1.915 174.616 176.870 -0.567 0.000 1.218 59 L CA -1.933 52.669 54.840 -0.396 0.000 0.819 59 L CB -0.017 41.931 42.059 -0.185 0.000 1.119 59 L HN 0.510 nan 8.230 nan 0.000 0.485 60 P HA 0.083 nan 4.420 nan 0.000 0.268 60 P C -2.428 174.541 177.300 -0.552 0.000 1.204 60 P CA -0.839 61.614 63.100 -1.079 0.000 0.768 60 P CB -0.263 31.079 31.700 -0.597 0.000 0.842 61 P HA -0.028 nan 4.420 nan 0.000 0.266 61 P C 0.548 177.760 177.300 -0.147 0.000 1.193 61 P CA 0.311 63.263 63.100 -0.246 0.000 0.770 61 P CB 0.710 32.306 31.700 -0.173 0.000 0.836 62 E N 1.815 121.953 120.200 -0.103 0.000 2.171 62 E HA -0.233 4.124 4.350 0.011 0.000 0.197 62 E C 1.425 178.003 176.600 -0.036 0.000 0.997 62 E CA 1.806 58.168 56.400 -0.062 0.000 0.810 62 E CB -0.555 29.113 29.700 -0.053 0.000 0.738 62 E HN 0.577 nan 8.360 nan 0.000 0.467 63 N N 0.241 118.922 118.700 -0.032 0.000 2.412 63 N HA -0.054 4.692 4.740 0.011 0.000 0.184 63 N C 1.401 176.924 175.510 0.022 0.000 1.101 63 N CA 0.177 53.222 53.050 -0.007 0.000 0.881 63 N CB -0.124 38.359 38.487 -0.006 0.000 0.969 63 N HN 0.130 nan 8.380 nan 0.000 0.459 64 I N 1.137 121.724 120.570 0.029 0.000 2.286 64 I HA -0.022 4.155 4.170 0.011 0.000 0.248 64 I C 2.049 178.252 176.117 0.143 0.000 1.115 64 I CA 0.900 62.263 61.300 0.105 0.000 1.392 64 I CB -0.839 37.236 38.000 0.125 0.000 1.065 64 I HN 0.252 nan 8.210 nan 0.000 0.418 65 G N -0.246 108.616 108.800 0.103 0.000 2.421 65 G HA2 -0.261 3.706 3.960 0.011 0.000 0.216 65 G HA3 -0.261 3.706 3.960 0.011 0.000 0.216 65 G C 1.415 176.324 174.900 0.015 0.000 1.171 65 G CA 1.007 46.141 45.100 0.057 0.000 0.775 65 G HN 0.364 nan 8.290 nan 0.000 0.543 66 D N 0.591 120.997 120.400 0.010 0.000 2.117 66 D HA -0.070 4.576 4.640 0.011 0.000 0.197 66 D C 2.525 178.841 176.300 0.027 0.000 0.987 66 D CA 0.463 54.462 54.000 -0.001 0.000 0.829 66 D CB -0.195 40.604 40.800 -0.001 0.000 0.961 66 D HN 0.366 nan 8.370 nan 0.000 0.460 67 I N 0.628 121.232 120.570 0.058 0.000 2.226 67 I HA -0.243 3.934 4.170 0.011 0.000 0.245 67 I C 2.344 178.519 176.117 0.096 0.000 1.100 67 I CA 0.811 62.168 61.300 0.095 0.000 1.374 67 I CB -0.093 37.977 38.000 0.117 0.000 1.057 67 I HN -0.044 nan 8.210 nan 0.000 0.413 68 I N -0.258 120.350 120.570 0.064 0.000 2.202 68 I HA -0.308 3.868 4.170 0.011 0.000 0.242 68 I C 2.670 178.787 176.117 0.001 0.000 1.091 68 I CA 1.060 62.359 61.300 -0.001 0.000 1.368 68 I CB -0.428 37.586 38.000 0.023 0.000 1.058 68 I HN 0.337 nan 8.210 nan 0.000 0.410 69 C N 0.973 120.251 119.300 -0.036 0.000 2.413 69 C HA -0.169 4.298 4.460 0.011 0.000 0.276 69 C C 2.651 177.618 174.990 -0.039 0.000 1.236 69 C CA 1.015 59.979 59.018 -0.090 0.000 1.735 69 C CB -1.467 26.197 27.740 -0.127 0.000 2.031 69 C HN 0.557 nan 8.230 nan 0.000 0.474 70 N N -0.409 118.300 118.700 0.015 0.000 2.166 70 N HA -0.147 4.599 4.740 0.011 0.000 0.186 70 N C 1.559 177.114 175.510 0.074 0.000 1.019 70 N CA 1.119 54.194 53.050 0.041 0.000 0.856 70 N CB -0.560 37.970 38.487 0.072 0.000 0.993 70 N HN 0.762 nan 8.380 nan 0.000 0.426 71 W N 2.355 123.596 121.300 -0.099 0.000 2.354 71 W HA -0.212 4.452 4.660 0.007 0.000 0.315 71 W C 2.005 178.437 176.519 -0.145 0.000 1.206 71 W CA 2.526 59.788 57.345 -0.139 0.000 1.290 71 W CB -0.423 28.852 29.460 -0.309 0.000 1.152 71 W HN 0.201 nan 8.180 nan 0.000 0.489 72 T N -0.807 113.775 114.554 0.046 0.000 2.788 72 T HA -0.247 4.109 4.350 0.011 0.000 0.268 72 T C 1.682 176.404 174.700 0.037 0.000 1.044 72 T CA 1.709 63.878 62.100 0.114 0.000 1.139 72 T CB -0.442 68.526 68.868 0.166 0.000 0.867 72 T HN -0.047 nan 8.240 nan 0.000 0.454 73 K N 1.599 121.983 120.400 -0.026 0.000 2.025 73 K HA 0.051 4.377 4.320 0.011 0.000 0.207 73 K C 2.391 178.938 176.600 -0.089 0.000 1.049 73 K CA 1.555 57.833 56.287 -0.016 0.000 0.933 73 K CB -0.431 32.052 32.500 -0.028 0.000 0.714 73 K HN 0.446 nan 8.250 nan 0.000 0.438 74 K N -0.463 119.829 120.400 -0.181 0.000 2.025 74 K HA -0.123 4.204 4.320 0.011 0.000 0.207 74 K C 2.079 178.449 176.600 -0.383 0.000 1.049 74 K CA 1.389 57.533 56.287 -0.240 0.000 0.933 74 K CB 0.060 32.418 32.500 -0.237 0.000 0.714 74 K HN 0.125 nan 8.250 nan 0.000 0.438 75 Q N -0.836 118.537 119.800 -0.712 0.000 2.096 75 Q HA -0.097 4.249 4.340 0.011 0.000 0.197 75 Q C 0.977 176.575 176.000 -0.670 0.000 0.964 75 Q CA 1.442 56.662 55.803 -0.971 0.000 0.838 75 Q CB 0.194 27.884 28.738 -1.748 0.000 0.906 75 Q HN 0.498 nan 8.270 nan 0.000 0.444 76 Y N -1.136 119.175 120.300 0.018 0.000 2.626 76 Y HA 0.287 4.844 4.550 0.013 0.000 0.248 76 Y C 0.202 176.178 175.900 0.126 0.000 1.147 76 Y CA -1.057 57.112 58.100 0.114 0.000 1.219 76 Y CB -0.142 38.455 38.460 0.229 0.000 1.279 76 Y HN 0.018 nan 8.280 nan 0.000 0.541 77 N N 0.728 119.521 118.700 0.155 0.000 2.714 77 N HA -0.242 4.505 4.740 0.011 0.000 0.252 77 N C -1.213 174.471 175.510 0.289 0.000 1.014 77 N CA 0.544 53.687 53.050 0.155 0.000 0.735 77 N CB -0.905 37.644 38.487 0.103 0.000 0.924 77 N HN 0.568 nan 8.380 nan 0.000 0.540 78 W N 1.725 123.100 121.300 0.125 0.000 2.318 78 W HA 0.451 5.117 4.660 0.010 0.000 0.315 78 W C -0.943 175.643 176.519 0.113 0.000 1.033 78 W CA -1.317 56.117 57.345 0.149 0.000 1.275 78 W CB 0.476 30.078 29.460 0.236 0.000 1.250 78 W HN 0.061 nan 8.180 nan 0.000 0.421 79 D N 7.554 128.051 120.400 0.162 0.000 2.316 79 D HA 0.211 4.857 4.640 0.011 0.000 0.245 79 D C 0.342 176.448 176.300 -0.325 0.000 1.171 79 D CA 0.167 54.115 54.000 -0.088 0.000 0.856 79 D CB 1.103 41.899 40.800 -0.007 0.000 1.090 79 D HN 0.508 nan 8.370 nan 0.000 0.476 80 I N -1.364 118.877 120.570 -0.549 0.000 3.100 80 I HA 0.440 4.616 4.170 0.011 0.000 0.312 80 I C -0.480 175.060 176.117 -0.963 0.000 1.063 80 I CA -0.987 59.818 61.300 -0.825 0.000 1.031 80 I CB 1.675 39.254 38.000 -0.702 0.000 1.243 80 I HN -0.093 nan 8.210 nan 0.000 0.483 81 Q N 1.611 120.461 119.800 -1.583 0.000 2.309 81 Q HA 0.374 4.720 4.340 0.011 0.000 0.264 81 Q C 0.084 175.668 176.000 -0.693 0.000 1.008 81 Q CA -0.686 54.427 55.803 -1.150 0.000 0.853 81 Q CB 2.346 30.183 28.738 -1.501 0.000 1.314 81 Q HN 0.649 nan 8.270 nan 0.000 0.448 82 K N 1.277 121.449 120.400 -0.380 0.000 2.113 82 K HA -0.195 4.132 4.320 0.011 0.000 0.208 82 K C 1.378 177.907 176.600 -0.119 0.000 1.047 82 K CA 1.558 57.727 56.287 -0.195 0.000 0.928 82 K CB 0.326 32.754 32.500 -0.120 0.000 0.716 82 K HN 0.599 nan 8.250 nan 0.000 0.446 83 E N 0.081 120.210 120.200 -0.119 0.000 2.409 83 E HA -0.187 4.170 4.350 0.011 0.000 0.198 83 E C 1.073 177.790 176.600 0.195 0.000 1.024 83 E CA 0.746 57.168 56.400 0.036 0.000 0.861 83 E CB -0.207 29.532 29.700 0.066 0.000 0.788 83 E HN 0.384 nan 8.360 nan 0.000 0.521 84 W N 1.508 122.764 121.300 -0.073 0.000 2.800 84 W HA 0.279 4.946 4.660 0.011 0.000 0.249 84 W C 0.815 177.259 176.519 -0.126 0.000 1.294 84 W CA -0.638 56.656 57.345 -0.086 0.000 1.402 84 W CB -0.430 28.969 29.460 -0.102 0.000 1.126 84 W HN -0.083 nan 8.180 nan 0.000 0.652 85 I N 0.993 121.590 120.570 0.046 0.000 2.352 85 I HA 0.135 4.311 4.170 0.011 0.000 0.290 85 I C -0.038 175.939 176.117 -0.234 0.000 1.036 85 I CA -0.295 60.917 61.300 -0.146 0.000 1.336 85 I CB 0.556 38.413 38.000 -0.237 0.000 1.407 85 I HN -0.510 nan 8.210 nan 0.000 0.497 86 V N 6.813 126.564 119.914 -0.272 0.000 2.769 86 V HA 0.460 4.587 4.120 0.011 0.000 0.312 86 V C -0.367 175.577 176.094 -0.250 0.000 1.061 86 V CA -0.659 61.546 62.300 -0.158 0.000 0.931 86 V CB 2.004 33.809 31.823 -0.031 0.000 1.010 86 V HN 0.337 nan 8.190 nan 0.000 0.433 87 F N 1.494 121.627 119.950 0.305 0.000 2.440 87 F HA 0.754 5.287 4.527 0.010 0.000 0.328 87 F C 0.584 176.535 175.800 0.253 0.000 1.070 87 F CA -0.312 57.879 58.000 0.320 0.000 1.011 87 F CB 1.980 41.239 39.000 0.431 0.000 1.226 87 F HN 0.447 nan 8.300 nan 0.000 0.491 88 S N 0.406 116.336 115.700 0.383 0.000 2.536 88 S HA 0.713 5.190 4.470 0.011 0.000 0.271 88 S C -0.924 173.793 174.600 0.195 0.000 1.134 88 S CA -0.604 57.660 58.200 0.107 0.000 0.897 88 S CB 1.325 64.589 63.200 0.106 0.000 1.094 88 S HN 0.817 nan 8.310 nan 0.000 0.473 89 A N 2.803 125.727 122.820 0.173 0.000 3.126 89 A HA 0.681 5.008 4.320 0.011 0.000 0.268 89 A C 0.856 178.510 177.584 0.117 0.000 1.605 89 A CA 0.231 52.377 52.037 0.181 0.000 1.305 89 A CB -1.412 17.729 19.000 0.235 0.000 1.160 89 A HN 1.888 nan 8.150 nan 0.000 0.609 90 G N -0.190 108.680 108.800 0.116 0.000 2.465 90 G HA2 0.012 3.979 3.960 0.011 0.000 0.681 90 G HA3 0.012 3.979 3.960 0.011 0.000 0.681 90 G C 0.158 175.130 174.900 0.121 0.000 1.340 90 G CA -0.511 44.657 45.100 0.112 0.000 0.884 90 G HN 0.194 nan 8.290 nan 0.000 0.650 91 I N 1.058 121.711 120.570 0.137 0.000 2.716 91 I HA -0.039 4.138 4.170 0.011 0.000 0.259 91 I C 2.838 179.065 176.117 0.183 0.000 1.172 91 I CA 1.017 62.406 61.300 0.148 0.000 1.478 91 I CB -0.533 37.546 38.000 0.131 0.000 1.104 91 I HN 0.397 nan 8.210 nan 0.000 0.439 92 V N 2.455 122.511 119.914 0.237 0.000 2.343 92 V HA -0.147 3.980 4.120 0.011 0.000 0.247 92 V C -0.266 175.909 176.094 0.134 0.000 1.051 92 V CA 2.060 64.514 62.300 0.257 0.000 1.036 92 V CB -1.970 30.003 31.823 0.251 0.000 0.654 92 V HN 0.260 nan 8.190 nan 0.000 0.451 93 P HA -0.138 nan 4.420 nan 0.000 0.216 93 P C 1.681 178.984 177.300 0.005 0.000 1.150 93 P CA 2.008 65.120 63.100 0.019 0.000 0.837 93 P CB -0.150 31.546 31.700 -0.007 0.000 0.786 94 A N -0.484 122.387 122.820 0.085 0.000 1.933 94 A HA -0.160 4.167 4.320 0.011 0.000 0.218 94 A C 2.222 179.906 177.584 0.168 0.000 1.175 94 A CA 1.387 53.545 52.037 0.202 0.000 0.628 94 A CB -1.626 17.525 19.000 0.252 0.000 0.814 94 A HN 0.118 nan 8.150 nan 0.000 0.444 95 L N -0.819 120.452 121.223 0.080 0.000 2.017 95 L HA -0.160 4.186 4.340 0.011 0.000 0.208 95 L C 2.919 179.800 176.870 0.019 0.000 1.073 95 L CA 1.575 56.428 54.840 0.022 0.000 0.745 95 L CB -0.633 41.396 42.059 -0.050 0.000 0.894 95 L HN 0.509 nan 8.230 nan 0.000 0.432 96 S N -0.632 115.071 115.700 0.005 0.000 2.356 96 S HA -0.195 4.281 4.470 0.011 0.000 0.223 96 S C 2.012 176.548 174.600 -0.106 0.000 1.032 96 S CA 2.063 60.242 58.200 -0.034 0.000 1.005 96 S CB -0.256 62.924 63.200 -0.034 0.000 0.867 96 S HN 0.422 nan 8.310 nan 0.000 0.449 97 T N 1.520 115.966 114.554 -0.180 0.000 2.720 97 T HA -0.063 4.294 4.350 0.011 0.000 0.268 97 T C 2.108 176.592 174.700 -0.360 0.000 1.037 97 T CA 1.695 63.554 62.100 -0.400 0.000 1.144 97 T CB -0.572 67.817 68.868 -0.798 0.000 0.864 97 T HN 0.441 nan 8.240 nan 0.000 0.444 98 S N 1.040 116.695 115.700 -0.075 0.000 2.356 98 S HA 0.004 4.480 4.470 0.011 0.000 0.223 98 S C 2.052 176.644 174.600 -0.012 0.000 1.032 98 S CA 0.863 59.115 58.200 0.088 0.000 1.005 98 S CB -0.429 63.000 63.200 0.381 0.000 0.867 98 S HN 0.407 nan 8.310 nan 0.000 0.449 99 I N 1.714 122.283 120.570 -0.001 0.000 2.163 99 I HA -0.244 3.933 4.170 0.011 0.000 0.243 99 I C 2.725 178.802 176.117 -0.067 0.000 1.085 99 I CA 1.181 62.480 61.300 -0.002 0.000 1.347 99 I CB -0.328 37.671 38.000 -0.002 0.000 1.044 99 I HN 0.269 nan 8.210 nan 0.000 0.408 100 Q N 0.287 120.005 119.800 -0.137 0.000 2.119 100 Q HA -0.132 4.215 4.340 0.011 0.000 0.201 100 Q C 2.414 178.275 176.000 -0.232 0.000 0.972 100 Q CA 1.742 57.450 55.803 -0.159 0.000 0.847 100 Q CB -0.298 28.339 28.738 -0.168 0.000 0.903 100 Q HN 0.600 nan 8.270 nan 0.000 0.433 101 A N -0.364 122.193 122.820 -0.439 0.000 1.930 101 A HA -0.045 4.281 4.320 0.011 0.000 0.215 101 A C 1.184 178.443 177.584 -0.542 0.000 1.176 101 A CA 0.898 52.526 52.037 -0.681 0.000 0.632 101 A CB -0.164 18.078 19.000 -1.264 0.000 0.819 101 A HN 0.263 nan 8.150 nan 0.000 0.445 102 F N -0.140 119.816 119.950 0.011 0.000 2.682 102 F HA 0.227 4.761 4.527 0.011 0.000 0.308 102 F C 0.967 176.762 175.800 -0.008 0.000 1.093 102 F CA 0.250 58.253 58.000 0.006 0.000 1.244 102 F CB -0.053 38.954 39.000 0.010 0.000 1.052 102 F HN 0.169 nan 8.300 nan 0.000 0.573 103 T N -2.378 112.239 114.554 0.104 0.000 2.883 103 T HA 0.619 4.975 4.350 0.011 0.000 0.296 103 T C -0.686 174.026 174.700 0.021 0.000 1.117 103 T CA -0.967 61.169 62.100 0.061 0.000 1.006 103 T CB 2.871 71.769 68.868 0.051 0.000 1.191 103 T HN -0.086 nan 8.240 nan 0.000 0.508 104 K N 0.588 120.999 120.400 0.018 0.000 2.185 104 K HA 0.437 4.763 4.320 0.011 0.000 0.240 104 K C -0.092 176.511 176.600 0.005 0.000 0.983 104 K CA -0.968 55.322 56.287 0.006 0.000 0.873 104 K CB 1.300 33.805 32.500 0.008 0.000 1.118 104 K HN 0.642 nan 8.250 nan 0.000 0.441 105 E N 1.758 121.959 120.200 0.001 0.000 2.481 105 E HA -0.145 4.212 4.350 0.011 0.000 0.263 105 E C -0.127 176.477 176.600 0.006 0.000 0.992 105 E CA 0.437 56.838 56.400 0.002 0.000 0.938 105 E CB 0.125 29.825 29.700 -0.001 0.000 0.933 105 E HN 0.554 nan 8.360 nan 0.000 0.453 106 N N 0.865 119.570 118.700 0.009 0.000 2.965 106 N HA -0.179 4.568 4.740 0.011 0.000 0.232 106 N C -0.626 174.892 175.510 0.013 0.000 0.913 106 N CA 1.259 54.316 53.050 0.011 0.000 0.981 106 N CB -0.823 37.669 38.487 0.008 0.000 1.077 106 N HN 0.549 nan 8.380 nan 0.000 0.589 107 E N 0.620 120.829 120.200 0.014 0.000 2.371 107 E HA 0.381 4.738 4.350 0.011 0.000 0.257 107 E C -0.131 176.480 176.600 0.019 0.000 1.134 107 E CA -0.137 56.272 56.400 0.015 0.000 0.919 107 E CB 0.639 30.348 29.700 0.015 0.000 1.025 107 E HN 0.039 nan 8.360 nan 0.000 0.438 108 S N 0.801 116.512 115.700 0.017 0.000 2.525 108 S HA 0.320 4.797 4.470 0.011 0.000 0.278 108 S C -0.571 174.044 174.600 0.025 0.000 1.234 108 S CA -0.734 57.480 58.200 0.025 0.000 1.058 108 S CB 1.005 64.221 63.200 0.025 0.000 0.983 108 S HN 0.212 nan 8.310 nan 0.000 0.495 109 V N 4.210 124.146 119.914 0.038 0.000 2.540 109 V HA 0.498 4.624 4.120 0.011 0.000 0.302 109 V C -0.420 175.708 176.094 0.057 0.000 1.035 109 V CA -0.736 61.587 62.300 0.037 0.000 0.873 109 V CB 1.630 33.474 31.823 0.035 0.000 0.992 109 V HN 0.774 nan 8.190 nan 0.000 0.428 110 L N 6.266 127.525 121.223 0.061 0.000 2.325 110 L HA 0.919 5.266 4.340 0.011 0.000 0.278 110 L C -0.467 176.433 176.870 0.051 0.000 1.023 110 L CA -0.356 54.537 54.840 0.089 0.000 0.811 110 L CB 1.806 43.961 42.059 0.160 0.000 1.249 110 L HN 0.658 nan 8.230 nan 0.000 0.431 111 V N 1.533 121.481 119.914 0.058 0.000 3.130 111 V HA 0.593 4.719 4.120 0.011 0.000 0.310 111 V C -1.195 174.931 176.094 0.053 0.000 1.158 111 V CA -0.730 61.580 62.300 0.017 0.000 1.029 111 V CB 2.105 33.893 31.823 -0.058 0.000 1.057 111 V HN 0.843 nan 8.190 nan 0.000 0.436 112 Q N 2.156 121.993 119.800 0.061 0.000 2.523 112 Q HA 0.492 4.838 4.340 0.011 0.000 0.251 112 Q C -2.739 173.349 176.000 0.146 0.000 1.033 112 Q CA -1.722 54.128 55.803 0.079 0.000 0.746 112 Q CB 1.767 30.525 28.738 0.033 0.000 1.189 112 Q HN 0.611 nan 8.270 nan 0.000 0.508 113 P HA 0.145 nan 4.420 nan 0.000 0.274 113 P C -2.531 174.810 177.300 0.067 0.000 1.237 113 P CA -1.618 61.594 63.100 0.188 0.000 0.793 113 P CB 0.094 31.981 31.700 0.312 0.000 0.977 114 P HA 0.293 nan 4.420 nan 0.000 0.280 114 P C -0.790 176.591 177.300 0.134 0.000 1.244 114 P CA 0.191 63.347 63.100 0.093 0.000 0.784 114 P CB 0.679 32.335 31.700 -0.074 0.000 0.913 115 I N 3.001 123.688 120.570 0.196 0.000 2.994 115 I HA 0.362 4.539 4.170 0.011 0.000 0.306 115 I C -1.131 174.955 176.117 -0.051 0.000 1.195 115 I CA -1.582 59.739 61.300 0.035 0.000 1.001 115 I CB 1.786 39.711 38.000 -0.125 0.000 1.244 115 I HN 0.178 nan 8.210 nan 0.000 0.437 116 Y N 7.539 127.651 120.300 -0.314 0.000 2.810 116 Y HA 0.171 4.728 4.550 0.012 0.000 0.332 116 Y C -2.000 173.424 175.900 -0.794 0.000 1.243 116 Y CA -1.368 56.362 58.100 -0.616 0.000 1.537 116 Y CB 0.414 38.372 38.460 -0.836 0.000 1.265 116 Y HN 0.483 nan 8.280 nan 0.000 0.572 117 P HA -0.089 nan 4.420 nan 0.000 0.216 117 P C -1.380 175.603 177.300 -0.528 0.000 1.153 117 P CA 1.788 64.554 63.100 -0.557 0.000 0.848 117 P CB -0.475 30.904 31.700 -0.534 0.000 0.787 118 P HA -0.169 nan 4.420 nan 0.000 0.217 118 P C 1.109 178.289 177.300 -0.199 0.000 1.148 118 P CA 1.275 64.042 63.100 -0.555 0.000 0.828 118 P CB -0.637 30.593 31.700 -0.784 0.000 0.783 119 F N -1.991 117.784 119.950 -0.291 0.000 2.171 119 F HA -0.116 4.417 4.527 0.010 0.000 0.300 119 F C 2.098 177.784 175.800 -0.190 0.000 1.090 119 F CA 0.533 58.398 58.000 -0.226 0.000 1.293 119 F CB -2.030 36.807 39.000 -0.272 0.000 1.013 119 F HN -0.112 nan 8.300 nan 0.000 0.486 120 F N 0.302 120.291 119.950 0.066 0.000 2.095 120 F HA -0.146 4.388 4.527 0.011 0.000 0.298 120 F C 1.746 177.546 175.800 -0.001 0.000 1.104 120 F CA 0.792 58.801 58.000 0.015 0.000 1.232 120 F CB -1.082 37.895 39.000 -0.039 0.000 0.987 120 F HN -0.135 nan 8.300 nan 0.000 0.475 124 T N -0.353 114.241 114.554 0.066 0.000 2.857 124 T HA -0.171 4.186 4.350 0.011 0.000 0.266 124 T C 1.766 176.482 174.700 0.026 0.000 1.048 124 T CA 2.309 64.435 62.100 0.044 0.000 1.139 124 T CB -0.685 68.208 68.868 0.042 0.000 0.874 124 T HN 0.688 nan 8.240 nan 0.000 0.455 125 T N -0.148 114.420 114.554 0.024 0.000 3.007 125 T HA 0.027 4.384 4.350 0.011 0.000 0.270 125 T C 1.390 176.093 174.700 0.006 0.000 1.107 125 T CA 1.017 63.124 62.100 0.011 0.000 1.118 125 T CB -0.758 68.115 68.868 0.008 0.000 0.889 125 T HN 0.479 nan 8.240 nan 0.000 0.506 126 N N 1.696 120.402 118.700 0.009 0.000 2.268 126 N HA 0.199 4.946 4.740 0.011 0.000 0.204 126 N C -0.375 175.136 175.510 0.002 0.000 1.124 126 N CA -0.242 52.807 53.050 -0.000 0.000 0.838 126 N CB 0.030 38.513 38.487 -0.006 0.000 0.994 126 N HN 0.221 nan 8.380 nan 0.000 0.489 127 N N 0.612 119.316 118.700 0.008 0.000 2.740 127 N HA -0.189 4.557 4.740 0.011 0.000 0.248 127 N C -0.681 174.836 175.510 0.011 0.000 1.062 127 N CA 0.867 53.922 53.050 0.008 0.000 0.704 127 N CB -0.802 37.687 38.487 0.003 0.000 0.968 127 N HN 0.284 nan 8.380 nan 0.000 0.547 128 R N 0.539 121.050 120.500 0.018 0.000 2.643 128 R HA 0.355 4.702 4.340 0.011 0.000 0.272 128 R C 0.541 176.859 176.300 0.030 0.000 0.995 128 R CA -0.543 55.571 56.100 0.022 0.000 1.032 128 R CB 0.836 31.151 30.300 0.025 0.000 1.126 128 R HN 0.257 nan 8.270 nan 0.000 0.505 129 Q N 1.894 121.713 119.800 0.030 0.000 2.295 129 Q HA 0.220 4.566 4.340 0.011 0.000 0.259 129 Q C -0.934 175.096 176.000 0.051 0.000 0.976 129 Q CA -0.597 55.227 55.803 0.035 0.000 0.923 129 Q CB 0.781 29.536 28.738 0.028 0.000 1.185 129 Q HN 0.354 nan 8.270 nan 0.000 0.410 130 L N 5.224 126.486 121.223 0.065 0.000 2.361 130 L HA 0.269 4.615 4.340 0.011 0.000 0.278 130 L C -1.294 175.632 176.870 0.094 0.000 1.113 130 L CA 0.173 55.072 54.840 0.098 0.000 0.849 130 L CB 0.501 42.638 42.059 0.129 0.000 1.155 130 L HN 0.780 nan 8.230 nan 0.000 0.452 131 C N 4.722 124.083 119.300 0.102 0.000 2.456 131 C HA 0.809 5.276 4.460 0.011 0.000 0.325 131 C C -0.124 174.944 174.990 0.130 0.000 1.217 131 C CA -0.873 58.206 59.018 0.100 0.000 1.687 131 C CB 1.419 29.211 27.740 0.086 0.000 2.270 131 C HN 0.738 nan 8.230 nan 0.000 0.499 132 V N 0.759 120.756 119.914 0.138 0.000 2.823 132 V HA 0.867 4.993 4.120 0.011 0.000 0.312 132 V C -0.336 175.856 176.094 0.163 0.000 1.072 132 V CA -0.243 62.149 62.300 0.153 0.000 0.937 132 V CB 1.891 33.816 31.823 0.170 0.000 1.013 132 V HN 0.792 nan 8.190 nan 0.000 0.430 133 S N 4.769 120.533 115.700 0.106 0.000 2.395 133 S HA 0.610 5.087 4.470 0.011 0.000 0.207 133 S C -2.647 171.916 174.600 -0.061 0.000 1.454 133 S CA -1.180 57.072 58.200 0.086 0.000 1.211 133 S CB 0.786 64.038 63.200 0.088 0.000 1.093 133 S HN 0.797 nan 8.310 nan 0.000 0.472 134 P HA 0.125 nan 4.420 nan 0.000 0.269 134 P C -0.353 176.889 177.300 -0.096 0.000 1.209 134 P CA -0.207 62.848 63.100 -0.075 0.000 0.776 134 P CB 0.426 32.079 31.700 -0.079 0.000 0.876 135 L N 2.134 123.330 121.223 -0.045 0.000 2.467 135 L HA 0.155 4.501 4.340 0.011 0.000 0.270 135 L C 1.200 178.117 176.870 0.079 0.000 1.205 135 L CA 0.045 54.884 54.840 -0.002 0.000 0.828 135 L CB -0.087 41.977 42.059 0.010 0.000 1.101 135 L HN 0.468 nan 8.230 nan 0.000 0.479 136 Q N 1.492 121.336 119.800 0.073 0.000 2.301 136 Q HA 0.487 4.834 4.340 0.011 0.000 0.267 136 Q C -1.434 174.572 176.000 0.011 0.000 1.035 136 Q CA -1.128 54.698 55.803 0.038 0.000 0.856 136 Q CB 2.083 30.816 28.738 -0.009 0.000 1.337 136 Q HN 0.392 nan 8.270 nan 0.000 0.450 137 K N 2.169 122.513 120.400 -0.095 0.000 2.227 137 K HA 0.229 4.556 4.320 0.011 0.000 0.280 137 K C -0.830 175.705 176.600 -0.107 0.000 1.041 137 K CA -0.318 55.832 56.287 -0.228 0.000 0.905 137 K CB 1.139 33.459 32.500 -0.301 0.000 1.068 137 K HN 0.741 nan 8.250 nan 0.000 0.470 138 Q N 1.192 120.942 119.800 -0.083 0.000 2.426 138 Q HA 0.314 4.661 4.340 0.011 0.000 0.278 138 Q C -0.674 175.312 176.000 -0.022 0.000 1.007 138 Q CA -1.100 54.682 55.803 -0.035 0.000 0.850 138 Q CB 1.141 29.879 28.738 -0.000 0.000 1.427 138 Q HN 0.423 nan 8.270 nan 0.000 0.391 139 N N 1.441 120.133 118.700 -0.013 0.000 2.735 139 N HA -0.222 4.524 4.740 0.011 0.000 0.248 139 N C -0.744 174.760 175.510 -0.010 0.000 1.083 139 N CA 1.744 54.793 53.050 -0.002 0.000 0.703 139 N CB -0.934 37.564 38.487 0.018 0.000 1.005 139 N HN 1.060 nan 8.380 nan 0.000 0.550 140 D N -2.030 118.349 120.400 -0.036 0.000 2.837 140 D HA -0.178 4.469 4.640 0.011 0.000 0.230 140 D C -0.306 175.965 176.300 -0.049 0.000 1.152 140 D CA 1.984 55.956 54.000 -0.046 0.000 0.736 140 D CB -0.636 40.151 40.800 -0.020 0.000 1.084 140 D HN 0.626 nan 8.370 nan 0.000 0.429 141 T N -1.590 112.923 114.554 -0.069 0.000 2.841 141 T HA 0.568 4.924 4.350 0.011 0.000 0.296 141 T C -1.017 173.615 174.700 -0.113 0.000 1.166 141 T CA -0.620 61.453 62.100 -0.045 0.000 1.007 141 T CB 0.652 69.535 68.868 0.025 0.000 1.253 141 T HN -0.022 nan 8.240 nan 0.000 0.511 142 Y N 1.012 121.301 120.300 -0.018 0.000 2.299 142 Y HA 0.632 5.188 4.550 0.011 0.000 0.326 142 Y C 0.733 176.663 175.900 0.050 0.000 1.164 142 Y CA 0.063 58.153 58.100 -0.017 0.000 1.234 142 Y CB 1.264 39.667 38.460 -0.095 0.000 1.219 142 Y HN 0.834 nan 8.280 nan 0.000 0.497 143 A N 3.166 126.127 122.820 0.235 0.000 2.515 143 A HA 0.682 5.009 4.320 0.011 0.000 0.296 143 A C -1.077 176.551 177.584 0.074 0.000 1.094 143 A CA -0.893 51.280 52.037 0.226 0.000 0.718 143 A CB 0.895 19.985 19.000 0.150 0.000 1.307 143 A HN 0.712 nan 8.150 nan 0.000 0.408 144 I N 1.420 121.911 120.570 -0.131 0.000 2.588 144 I HA 0.075 4.251 4.170 0.011 0.000 0.283 144 I C -0.133 175.690 176.117 -0.491 0.000 1.119 144 I CA 0.099 61.080 61.300 -0.532 0.000 1.419 144 I CB 0.695 37.990 38.000 -1.175 0.000 1.394 144 I HN 0.571 nan 8.210 nan 0.000 0.562 145 D N 6.438 126.623 120.400 -0.359 0.000 2.468 145 D HA 0.115 4.762 4.640 0.011 0.000 0.218 145 D C 0.657 176.834 176.300 -0.204 0.000 1.155 145 D CA -0.131 53.763 54.000 -0.178 0.000 0.924 145 D CB 0.384 41.132 40.800 -0.087 0.000 1.029 145 D HN 0.279 nan 8.370 nan 0.000 0.515 146 F N 1.651 121.569 119.950 -0.053 0.000 2.234 146 F HA -0.045 4.488 4.527 0.011 0.000 0.299 146 F C 2.204 177.953 175.800 -0.084 0.000 1.087 146 F CA 0.730 58.677 58.000 -0.089 0.000 1.340 146 F CB 0.048 39.009 39.000 -0.066 0.000 1.031 146 F HN 0.386 nan 8.300 nan 0.000 0.500 147 E N -1.001 119.274 120.200 0.125 0.000 2.047 147 E HA -0.259 4.097 4.350 0.011 0.000 0.191 147 E C 1.904 178.505 176.600 0.000 0.000 0.987 147 E CA 1.457 57.893 56.400 0.060 0.000 0.799 147 E CB -0.350 29.389 29.700 0.065 0.000 0.752 147 E HN 0.485 nan 8.360 nan 0.000 0.449 148 H N 0.446 119.472 119.070 -0.073 0.000 2.353 148 H HA -0.119 4.443 4.556 0.011 0.000 0.300 148 H C 2.044 177.266 175.328 -0.178 0.000 1.090 148 H CA 1.357 57.344 56.048 -0.103 0.000 1.327 148 H CB 0.011 29.717 29.762 -0.094 0.000 1.383 148 H HN 0.075 nan 8.280 nan 0.000 0.508 149 L N 0.784 121.914 121.223 -0.156 0.000 2.056 149 L HA -0.103 4.243 4.340 0.011 0.000 0.207 149 L C 2.341 178.844 176.870 -0.613 0.000 1.078 149 L CA 2.224 56.816 54.840 -0.413 0.000 0.749 149 L CB -0.763 41.000 42.059 -0.494 0.000 0.901 149 L HN 0.457 nan 8.230 nan 0.000 0.433 150 E N -0.544 119.429 120.200 -0.378 0.000 2.085 150 E HA -0.273 4.083 4.350 0.011 0.000 0.194 150 E C 2.152 178.573 176.600 -0.299 0.000 0.994 150 E CA 1.399 57.615 56.400 -0.306 0.000 0.801 150 E CB -0.044 29.627 29.700 -0.048 0.000 0.743 150 E HN 0.484 nan 8.360 nan 0.000 0.453 151 K N -0.158 120.091 120.400 -0.252 0.000 2.103 151 K HA -0.171 4.156 4.320 0.011 0.000 0.207 151 K C 2.385 178.838 176.600 -0.245 0.000 1.048 151 K CA 1.335 57.484 56.287 -0.231 0.000 0.930 151 K CB 0.008 32.356 32.500 -0.255 0.000 0.716 151 K HN 0.163 nan 8.250 nan 0.000 0.444 152 Q N -0.171 119.449 119.800 -0.299 0.000 2.046 152 Q HA -0.097 4.250 4.340 0.011 0.000 0.200 152 Q C 2.091 178.079 176.000 -0.019 0.000 0.975 152 Q CA 1.252 56.959 55.803 -0.160 0.000 0.836 152 Q CB -0.216 28.443 28.738 -0.131 0.000 0.896 152 Q HN 0.263 nan 8.270 nan 0.000 0.428 153 F N 1.862 121.613 119.950 -0.331 0.000 2.161 153 F HA -0.157 4.377 4.527 0.011 0.000 0.300 153 F C 2.301 177.766 175.800 -0.558 0.000 1.089 153 F CA 0.945 58.660 58.000 -0.475 0.000 1.282 153 F CB -0.823 37.733 39.000 -0.741 0.000 1.010 153 F HN 0.219 nan 8.300 nan 0.000 0.485 154 Q N -0.533 119.057 119.800 -0.351 0.000 2.364 154 Q HA -0.190 4.157 4.340 0.011 0.000 0.209 154 Q C 1.672 177.647 176.000 -0.041 0.000 0.977 154 Q CA 0.873 56.584 55.803 -0.154 0.000 0.885 154 Q CB -0.145 28.549 28.738 -0.074 0.000 0.941 154 Q HN 0.393 nan 8.270 nan 0.000 0.464 155 Q N -1.198 118.573 119.800 -0.048 0.000 2.392 155 Q HA 0.107 4.453 4.340 0.011 0.000 0.203 155 Q C 0.937 176.936 176.000 -0.002 0.000 0.917 155 Q CA 0.865 56.657 55.803 -0.017 0.000 0.939 155 Q CB 1.243 29.967 28.738 -0.022 0.000 1.063 155 Q HN 0.481 nan 8.270 nan 0.000 0.516 156 G N 0.007 108.804 108.800 -0.005 0.000 2.145 156 G HA2 -0.194 3.772 3.960 0.011 0.000 0.145 156 G HA3 -0.194 3.772 3.960 0.011 0.000 0.145 156 G C -0.032 174.852 174.900 -0.027 0.000 1.017 156 G CA -0.125 44.974 45.100 -0.002 0.000 0.682 156 G HN 0.130 nan 8.290 nan 0.000 0.504 157 V N 1.420 121.306 119.914 -0.046 0.000 2.584 157 V HA 0.077 4.204 4.120 0.011 0.000 0.303 157 V C 1.676 177.680 176.094 -0.150 0.000 1.035 157 V CA 0.807 63.060 62.300 -0.078 0.000 1.172 157 V CB 1.120 32.911 31.823 -0.054 0.000 0.896 157 V HN 0.312 nan 8.190 nan 0.000 0.486 158 K N 3.027 123.374 120.400 -0.088 0.000 2.202 158 K HA 0.266 4.593 4.320 0.011 0.000 0.201 158 K C 0.124 176.662 176.600 -0.103 0.000 1.051 158 K CA 0.589 56.829 56.287 -0.078 0.000 0.977 158 K CB 0.266 32.758 32.500 -0.014 0.000 0.792 158 K HN 0.499 nan 8.250 nan 0.000 0.469 162 L N 5.500 126.597 121.223 -0.210 0.000 2.296 162 L HA 0.758 5.104 4.340 0.011 0.000 0.286 162 L C -0.884 175.925 176.870 -0.102 0.000 1.023 162 L CA 0.150 54.878 54.840 -0.187 0.000 0.812 162 L CB 1.306 43.156 42.059 -0.348 0.000 1.223 162 L HN 0.802 nan 8.230 nan 0.000 0.421 163 C N 3.546 122.854 119.300 0.014 0.000 2.255 163 C HA 0.712 5.179 4.460 0.011 0.000 0.326 163 C C 0.346 175.502 174.990 0.276 0.000 1.258 163 C CA -0.518 58.515 59.018 0.024 0.000 1.676 163 C CB -0.119 27.467 27.740 -0.256 0.000 2.314 163 C HN 0.820 nan 8.230 nan 0.000 0.509 164 S N 4.949 120.793 115.700 0.240 0.000 2.673 164 S HA 0.464 4.941 4.470 0.011 0.000 0.256 164 S C -2.915 171.845 174.600 0.267 0.000 1.141 164 S CA -0.756 57.666 58.200 0.370 0.000 1.109 164 S CB 0.871 64.359 63.200 0.481 0.000 1.101 164 S HN 0.467 nan 8.310 nan 0.000 0.471 165 P HA 0.100 nan 4.420 nan 0.000 0.269 165 P C -0.850 176.417 177.300 -0.056 0.000 1.215 165 P CA -0.091 62.981 63.100 -0.047 0.000 0.780 165 P CB 0.256 31.871 31.700 -0.141 0.000 0.898 166 H N 3.297 122.202 119.070 -0.275 0.000 2.782 166 H HA 0.134 4.697 4.556 0.011 0.000 0.285 166 H C -0.122 175.017 175.328 -0.314 0.000 1.093 166 H CA -0.247 55.696 56.048 -0.175 0.000 1.410 166 H CB -0.073 29.600 29.762 -0.147 0.000 1.439 166 H HN 0.252 nan 8.280 nan 0.000 0.469 167 N N 6.943 125.426 118.700 -0.362 0.000 2.458 167 N HA 0.057 4.804 4.740 0.011 0.000 0.270 167 N C -2.200 173.145 175.510 -0.274 0.000 1.102 167 N CA -1.883 50.957 53.050 -0.349 0.000 0.967 167 N CB 1.353 39.660 38.487 -0.300 0.000 1.078 167 N HN 0.381 nan 8.380 nan 0.000 0.471 168 P HA 0.161 nan 4.420 nan 0.000 0.291 168 P C 1.038 177.976 177.300 -0.603 0.000 1.341 168 P CA 0.094 62.887 63.100 -0.512 0.000 0.999 168 P CB 0.052 31.235 31.700 -0.862 0.000 1.501 169 I N -4.196 115.972 120.570 -0.670 0.000 3.251 169 I HA 0.358 4.534 4.170 0.011 0.000 0.277 169 I C 1.251 177.180 176.117 -0.312 0.000 1.268 169 I CA 0.788 61.711 61.300 -0.628 0.000 1.449 169 I CB -1.092 36.336 38.000 -0.954 0.000 1.083 169 I HN -0.008 nan 8.210 nan 0.000 0.464 170 G N 1.851 110.448 108.800 -0.338 0.000 2.143 170 G HA2 -0.232 3.734 3.960 0.011 0.000 0.248 170 G HA3 -0.232 3.734 3.960 0.011 0.000 0.248 170 G C 0.073 174.721 174.900 -0.420 0.000 0.991 170 G CA -0.280 44.613 45.100 -0.345 0.000 0.689 170 G HN 0.337 nan 8.290 nan 0.000 0.522 171 R N -0.067 120.133 120.500 -0.500 0.000 2.347 171 R HA 0.419 4.765 4.340 0.011 0.000 0.304 171 R C 0.218 176.058 176.300 -0.766 0.000 1.072 171 R CA -0.352 55.328 56.100 -0.700 0.000 0.980 171 R CB 1.158 30.768 30.300 -1.150 0.000 0.986 171 R HN 0.175 nan 8.270 nan 0.000 0.448 172 V N 5.496 125.069 119.914 -0.568 0.000 2.333 172 V HA 0.201 4.327 4.120 0.011 0.000 0.274 172 V C -0.079 175.881 176.094 -0.223 0.000 1.028 172 V CA -0.900 61.196 62.300 -0.340 0.000 0.851 172 V CB 0.506 32.227 31.823 -0.171 0.000 1.000 172 V HN 0.619 nan 8.190 nan 0.000 0.456 173 W N 4.305 125.634 121.300 0.048 0.000 2.210 173 W HA 0.291 4.958 4.660 0.012 0.000 0.330 173 W C 0.835 177.386 176.519 0.053 0.000 1.334 173 W CA -0.483 56.892 57.345 0.051 0.000 1.227 173 W CB 0.422 29.913 29.460 0.051 0.000 1.178 173 W HN 0.392 nan 8.180 nan 0.000 0.560 174 K N 2.350 122.945 120.400 0.325 0.000 2.202 174 K HA 0.037 4.364 4.320 0.011 0.000 0.264 174 K C 1.349 178.046 176.600 0.162 0.000 1.010 174 K CA -0.613 55.794 56.287 0.200 0.000 0.940 174 K CB 0.870 33.473 32.500 0.171 0.000 0.983 174 K HN 0.431 nan 8.250 nan 0.000 0.475 175 K N 1.724 122.177 120.400 0.088 0.000 2.059 175 K HA -0.272 4.054 4.320 0.011 0.000 0.212 175 K C 1.187 177.810 176.600 0.037 0.000 1.050 175 K CA 2.005 58.315 56.287 0.038 0.000 0.927 175 K CB 0.123 32.627 32.500 0.007 0.000 0.714 175 K HN 0.450 nan 8.250 nan 0.000 0.447 176 E N 0.679 120.906 120.200 0.046 0.000 2.118 176 E HA -0.178 4.179 4.350 0.011 0.000 0.195 176 E C 1.815 178.437 176.600 0.037 0.000 0.992 176 E CA 1.590 58.004 56.400 0.023 0.000 0.804 176 E CB -0.014 29.701 29.700 0.024 0.000 0.741 176 E HN 0.442 nan 8.360 nan 0.000 0.458 177 E N 0.096 120.374 120.200 0.129 0.000 2.047 177 E HA -0.102 4.255 4.350 0.011 0.000 0.191 177 E C 2.066 178.780 176.600 0.191 0.000 0.987 177 E CA 0.751 57.285 56.400 0.224 0.000 0.799 177 E CB -0.111 29.786 29.700 0.329 0.000 0.752 177 E HN 0.208 nan 8.360 nan 0.000 0.449 178 L N 0.655 121.966 121.223 0.146 0.000 2.093 178 L HA -0.147 4.199 4.340 0.011 0.000 0.208 178 L C 2.516 179.450 176.870 0.106 0.000 1.085 178 L CA 1.055 55.993 54.840 0.163 0.000 0.755 178 L CB -0.502 41.656 42.059 0.165 0.000 0.904 178 L HN 0.165 nan 8.230 nan 0.000 0.435 179 T N -0.558 114.000 114.554 0.006 0.000 2.746 179 T HA -0.235 4.122 4.350 0.011 0.000 0.267 179 T C 1.938 176.611 174.700 -0.045 0.000 1.039 179 T CA 1.447 63.512 62.100 -0.059 0.000 1.142 179 T CB -0.079 68.745 68.868 -0.073 0.000 0.866 179 T HN 0.239 nan 8.240 nan 0.000 0.444 180 K N 0.462 120.812 120.400 -0.085 0.000 2.057 180 K HA -0.065 4.261 4.320 0.011 0.000 0.207 180 K C 2.269 178.856 176.600 -0.022 0.000 1.049 180 K CA 0.943 57.099 56.287 -0.219 0.000 0.931 180 K CB -0.302 31.804 32.500 -0.656 0.000 0.714 180 K HN 0.157 nan 8.250 nan 0.000 0.440 181 L N 0.901 122.264 121.223 0.234 0.000 2.012 181 L HA -0.065 4.282 4.340 0.011 0.000 0.210 181 L C 2.140 179.215 176.870 0.341 0.000 1.073 181 L CA 2.397 57.464 54.840 0.378 0.000 0.748 181 L CB -1.136 41.094 42.059 0.285 0.000 0.891 181 L HN 0.291 nan 8.230 nan 0.000 0.431 182 G N -1.514 107.478 108.800 0.319 0.000 2.476 182 G HA2 -0.296 3.670 3.960 0.011 0.000 0.218 182 G HA3 -0.296 3.670 3.960 0.011 0.000 0.218 182 G C 1.602 176.577 174.900 0.125 0.000 1.164 182 G CA 1.008 46.230 45.100 0.204 0.000 0.768 182 G HN 0.493 nan 8.290 nan 0.000 0.560 183 S N 0.192 115.933 115.700 0.068 0.000 2.399 183 S HA 0.038 4.515 4.470 0.011 0.000 0.231 183 S C 2.269 176.941 174.600 0.121 0.000 1.022 183 S CA 0.602 58.828 58.200 0.044 0.000 0.983 183 S CB -0.177 63.017 63.200 -0.010 0.000 0.803 183 S HN 0.310 nan 8.310 nan 0.000 0.480 184 L N 0.517 121.874 121.223 0.223 0.000 2.056 184 L HA -0.143 4.204 4.340 0.011 0.000 0.207 184 L C 2.438 179.617 176.870 0.514 0.000 1.078 184 L CA 0.908 55.995 54.840 0.410 0.000 0.749 184 L CB -0.559 41.762 42.059 0.438 0.000 0.901 184 L HN 0.419 nan 8.230 nan 0.000 0.433 185 C N -0.920 118.626 119.300 0.410 0.000 2.425 185 C HA -0.143 4.323 4.460 0.011 0.000 0.277 185 C C 2.877 177.923 174.990 0.093 0.000 1.280 185 C CA 1.194 60.341 59.018 0.215 0.000 1.744 185 C CB -0.891 26.975 27.740 0.211 0.000 1.989 185 C HN 0.522 nan 8.230 nan 0.000 0.491 186 T N 0.619 115.224 114.554 0.085 0.000 2.737 186 T HA -0.200 4.157 4.350 0.011 0.000 0.265 186 T C 1.907 176.588 174.700 -0.030 0.000 1.038 186 T CA 1.582 63.687 62.100 0.007 0.000 1.144 186 T CB -0.250 68.609 68.868 -0.014 0.000 0.866 186 T HN 0.634 nan 8.240 nan 0.000 0.434 187 K N -0.003 120.378 120.400 -0.031 0.000 2.103 187 K HA -0.130 4.197 4.320 0.011 0.000 0.207 187 K C 1.142 177.512 176.600 -0.383 0.000 1.048 187 K CA 1.510 57.668 56.287 -0.215 0.000 0.930 187 K CB -0.131 32.215 32.500 -0.256 0.000 0.716 187 K HN 0.416 nan 8.250 nan 0.000 0.444 188 Y N 0.034 120.334 120.300 0.001 0.000 2.507 188 Y HA 0.183 4.740 4.550 0.011 0.000 0.254 188 Y C 0.057 175.874 175.900 -0.138 0.000 1.171 188 Y CA -0.308 57.755 58.100 -0.060 0.000 1.238 188 Y CB 0.307 38.729 38.460 -0.063 0.000 1.148 188 Y HN 0.169 nan 8.280 nan 0.000 0.525 189 N N 0.676 119.358 118.700 -0.030 0.000 2.714 189 N HA -0.173 4.574 4.740 0.011 0.000 0.253 189 N C -1.394 174.045 175.510 -0.118 0.000 1.024 189 N CA 0.371 53.381 53.050 -0.067 0.000 0.726 189 N CB -1.211 37.243 38.487 -0.055 0.000 0.908 189 N HN 0.034 nan 8.380 nan 0.000 0.542 190 V N 2.054 121.858 119.914 -0.183 0.000 2.439 190 V HA 0.404 4.531 4.120 0.011 0.000 0.282 190 V C 1.266 177.248 176.094 -0.186 0.000 1.039 190 V CA -0.675 61.454 62.300 -0.285 0.000 0.913 190 V CB 1.335 32.781 31.823 -0.629 0.000 0.983 190 V HN 0.205 nan 8.190 nan 0.000 0.460 191 I N 4.671 125.130 120.570 -0.184 0.000 2.428 191 I HA 0.298 4.475 4.170 0.011 0.000 0.289 191 I C -0.310 175.704 176.117 -0.172 0.000 1.019 191 I CA -0.270 60.910 61.300 -0.201 0.000 1.351 191 I CB 1.536 39.352 38.000 -0.307 0.000 1.412 191 I HN 0.278 nan 8.210 nan 0.000 0.513 192 V N 7.165 126.983 119.914 -0.160 0.000 2.417 192 V HA 0.270 4.396 4.120 0.011 0.000 0.291 192 V C -0.036 175.957 176.094 -0.169 0.000 1.024 192 V CA -0.714 61.471 62.300 -0.192 0.000 0.861 192 V CB 1.752 33.391 31.823 -0.306 0.000 0.985 192 V HN 0.367 nan 8.190 nan 0.000 0.436 193 V N 4.531 124.356 119.914 -0.149 0.000 2.348 193 V HA 0.562 4.688 4.120 0.011 0.000 0.270 193 V C 0.645 176.642 176.094 -0.162 0.000 1.037 193 V CA -0.407 61.828 62.300 -0.108 0.000 0.872 193 V CB 1.296 33.079 31.823 -0.067 0.000 1.002 193 V HN 0.961 nan 8.190 nan 0.000 0.464 194 A N 3.670 126.413 122.820 -0.129 0.000 2.366 194 A HA 0.381 4.708 4.320 0.011 0.000 0.322 194 A C 0.120 177.671 177.584 -0.055 0.000 1.397 194 A CA -0.383 51.582 52.037 -0.119 0.000 0.984 194 A CB 0.047 19.001 19.000 -0.077 0.000 1.149 194 A HN 0.759 nan 8.150 nan 0.000 0.540 195 D N 2.878 123.229 120.400 -0.082 0.000 2.402 195 D HA 0.103 4.749 4.640 0.011 0.000 0.235 195 D C 0.217 176.535 176.300 0.029 0.000 1.226 195 D CA 0.253 54.224 54.000 -0.049 0.000 0.918 195 D CB 0.426 41.151 40.800 -0.124 0.000 1.043 195 D HN 0.622 nan 8.370 nan 0.000 0.506 196 E N 3.637 123.866 120.200 0.048 0.000 2.609 196 E HA 0.089 4.445 4.350 0.011 0.000 0.208 196 E C 1.520 178.121 176.600 0.003 0.000 1.013 196 E CA -0.276 56.154 56.400 0.051 0.000 1.093 196 E CB 0.693 30.450 29.700 0.096 0.000 1.129 196 E HN 0.569 nan 8.360 nan 0.000 0.450 197 I N 0.945 121.502 120.570 -0.021 0.000 2.454 197 I HA -0.234 3.942 4.170 0.011 0.000 0.254 197 I C 1.140 177.130 176.117 -0.213 0.000 1.156 197 I CA 1.203 62.439 61.300 -0.108 0.000 1.433 197 I CB 0.133 38.012 38.000 -0.201 0.000 1.082 197 I HN 0.299 nan 8.210 nan 0.000 0.432 198 H N -0.126 118.923 119.070 -0.035 0.000 2.538 198 H HA 0.145 4.707 4.556 0.010 0.000 0.286 198 H C 2.137 177.414 175.328 -0.086 0.000 1.035 198 H CA 0.715 56.727 56.048 -0.060 0.000 1.169 198 H CB 0.154 29.834 29.762 -0.136 0.000 1.417 198 H HN 0.437 nan 8.280 nan 0.000 0.567 199 S N -0.207 115.448 115.700 -0.075 0.000 2.474 199 S HA -0.103 4.374 4.470 0.011 0.000 0.235 199 S C 1.059 175.694 174.600 0.058 0.000 0.997 199 S CA 0.857 58.860 58.200 -0.328 0.000 0.949 199 S CB 0.142 62.972 63.200 -0.616 0.000 0.766 199 S HN 0.209 nan 8.310 nan 0.000 0.517 200 D N 0.696 121.211 120.400 0.192 0.000 2.363 200 D HA 0.264 4.911 4.640 0.011 0.000 0.214 200 D C -0.220 176.180 176.300 0.167 0.000 1.093 200 D CA 0.075 54.230 54.000 0.258 0.000 0.837 200 D CB 0.378 41.424 40.800 0.410 0.000 0.948 200 D HN 0.374 nan 8.370 nan 0.000 0.507 201 I N 2.592 123.249 120.570 0.146 0.000 2.557 201 I HA 0.232 4.408 4.170 0.011 0.000 0.277 201 I C -0.520 175.676 176.117 0.132 0.000 1.106 201 I CA -0.286 61.110 61.300 0.160 0.000 1.180 201 I CB 0.572 38.712 38.000 0.235 0.000 1.392 201 I HN -0.259 nan 8.210 nan 0.000 0.506 202 I N 4.497 125.157 120.570 0.151 0.000 2.433 202 I HA 0.340 4.516 4.170 0.011 0.000 0.292 202 I C 0.102 176.397 176.117 0.296 0.000 1.001 202 I CA -0.763 60.618 61.300 0.135 0.000 1.119 202 I CB 1.552 39.643 38.000 0.153 0.000 1.289 202 I HN 0.140 nan 8.210 nan 0.000 0.438 203 Y N 3.101 123.464 120.300 0.105 0.000 2.330 203 Y HA 0.236 4.794 4.550 0.013 0.000 0.341 203 Y C 1.684 177.701 175.900 0.195 0.000 1.278 203 Y CA -0.743 57.446 58.100 0.148 0.000 1.453 203 Y CB 0.216 38.777 38.460 0.167 0.000 1.342 203 Y HN 0.706 nan 8.280 nan 0.000 0.590 204 A N 0.665 123.685 122.820 0.335 0.000 1.892 204 A HA -0.205 4.121 4.320 0.011 0.000 0.218 204 A C 1.416 179.091 177.584 0.152 0.000 1.188 204 A CA 2.214 54.383 52.037 0.219 0.000 0.631 204 A CB -0.541 18.583 19.000 0.208 0.000 0.822 204 A HN 0.745 nan 8.150 nan 0.000 0.447 205 D N -0.862 119.606 120.400 0.114 0.000 2.319 205 D HA 0.118 4.764 4.640 0.011 0.000 0.230 205 D C 0.025 176.088 176.300 -0.395 0.000 1.094 205 D CA 0.241 54.163 54.000 -0.129 0.000 0.856 205 D CB -0.093 40.598 40.800 -0.181 0.000 0.915 205 D HN 0.578 nan 8.370 nan 0.000 0.517 206 H N -0.832 118.299 119.070 0.101 0.000 2.834 206 H HA 0.499 5.062 4.556 0.010 0.000 0.369 206 H C -0.219 175.162 175.328 0.088 0.000 1.174 206 H CA -0.338 55.757 56.048 0.078 0.000 1.165 206 H CB 2.056 31.848 29.762 0.050 0.000 1.820 206 H HN -0.238 nan 8.280 nan 0.000 0.558 207 T N 0.587 115.262 114.554 0.201 0.000 2.921 207 T HA 0.108 4.465 4.350 0.011 0.000 0.297 207 T C -0.712 174.103 174.700 0.191 0.000 1.013 207 T CA -0.747 61.457 62.100 0.174 0.000 0.990 207 T CB 1.568 70.505 68.868 0.116 0.000 1.023 207 T HN 0.517 nan 8.240 nan 0.000 0.447 208 H N 1.653 120.804 119.070 0.135 0.000 2.620 208 H HA 0.484 5.047 4.556 0.011 0.000 0.313 208 H C -0.397 174.970 175.328 0.064 0.000 1.075 208 H CA 0.233 56.339 56.048 0.096 0.000 1.397 208 H CB 0.590 30.412 29.762 0.100 0.000 1.446 208 H HN 0.436 nan 8.280 nan 0.000 0.493 209 T N 8.994 123.228 114.554 -0.533 0.000 2.788 209 T HA 0.250 4.607 4.350 0.011 0.000 0.296 209 T C -2.598 171.666 174.700 -0.727 0.000 1.009 209 T CA -1.449 60.385 62.100 -0.444 0.000 0.949 209 T CB 1.087 69.833 68.868 -0.203 0.000 0.946 209 T HN 0.550 nan 8.240 nan 0.000 0.453 210 P HA 0.113 nan 4.420 nan 0.000 0.267 210 P C 0.429 177.440 177.300 -0.480 0.000 1.205 210 P CA -0.402 62.323 63.100 -0.625 0.000 0.765 210 P CB 0.384 31.485 31.700 -0.998 0.000 0.828 211 F N 4.673 124.379 119.950 -0.407 0.000 2.126 211 F HA -0.222 4.312 4.527 0.010 0.000 0.299 211 F C 2.074 177.683 175.800 -0.318 0.000 1.096 211 F CA 2.070 59.898 58.000 -0.286 0.000 1.255 211 F CB -0.543 38.346 39.000 -0.184 0.000 0.997 211 F HN 0.350 nan 8.300 nan 0.000 0.479 212 A N -0.564 122.100 122.820 -0.261 0.000 2.125 212 A HA -0.141 4.185 4.320 0.011 0.000 0.219 212 A C 2.216 179.556 177.584 -0.406 0.000 1.156 212 A CA 1.530 53.396 52.037 -0.285 0.000 0.671 212 A CB -1.237 17.726 19.000 -0.062 0.000 0.794 212 A HN 0.508 nan 8.150 nan 0.000 0.459 213 S N -0.689 114.564 115.700 -0.745 0.000 2.527 213 S HA 0.100 4.577 4.470 0.011 0.000 0.222 213 S C 1.626 176.046 174.600 -0.300 0.000 0.985 213 S CA 0.658 58.467 58.200 -0.652 0.000 0.921 213 S CB -0.496 62.131 63.200 -0.955 0.000 0.772 213 S HN 0.465 nan 8.310 nan 0.000 0.529 214 L N 1.692 122.711 121.223 -0.340 0.000 2.156 214 L HA 0.131 4.477 4.340 0.011 0.000 0.208 214 L C 1.087 177.848 176.870 -0.183 0.000 1.095 214 L CA 0.837 55.518 54.840 -0.265 0.000 0.770 214 L CB -0.311 41.530 42.059 -0.363 0.000 0.914 214 L HN 0.625 nan 8.230 nan 0.000 0.439 215 S N -3.216 112.377 115.700 -0.178 0.000 2.595 215 S HA 0.175 4.652 4.470 0.011 0.000 0.270 215 S C 0.096 174.643 174.600 -0.089 0.000 1.145 215 S CA -0.896 57.235 58.200 -0.115 0.000 0.825 215 S CB 1.137 64.256 63.200 -0.136 0.000 1.107 215 S HN 0.083 nan 8.310 nan 0.000 0.461 216 E N 0.465 120.638 120.200 -0.046 0.000 2.150 216 E HA -0.165 4.192 4.350 0.011 0.000 0.193 216 E C 1.634 178.189 176.600 -0.075 0.000 0.985 216 E CA 1.419 57.798 56.400 -0.035 0.000 0.814 216 E CB -0.110 29.587 29.700 -0.006 0.000 0.752 216 E HN 0.744 nan 8.360 nan 0.000 0.466 217 E N 1.436 121.585 120.200 -0.084 0.000 2.058 217 E HA -0.183 4.174 4.350 0.011 0.000 0.194 217 E C 1.869 178.397 176.600 -0.119 0.000 0.997 217 E CA 1.281 57.626 56.400 -0.092 0.000 0.801 217 E CB -0.277 29.371 29.700 -0.086 0.000 0.746 217 E HN 0.239 nan 8.360 nan 0.000 0.450 218 L N -0.170 120.947 121.223 -0.177 0.000 2.131 218 L HA 0.072 4.418 4.340 0.011 0.000 0.206 218 L C 2.578 179.348 176.870 -0.165 0.000 1.087 218 L CA 0.737 55.437 54.840 -0.234 0.000 0.767 218 L CB -0.652 41.072 42.059 -0.558 0.000 0.917 218 L HN 0.231 nan 8.230 nan 0.000 0.441 219 A N 0.569 123.293 122.820 -0.159 0.000 1.948 219 A HA -0.214 4.112 4.320 0.011 0.000 0.220 219 A C 2.415 179.887 177.584 -0.186 0.000 1.177 219 A CA 1.895 53.845 52.037 -0.146 0.000 0.636 219 A CB -0.588 18.335 19.000 -0.129 0.000 0.815 219 A HN 0.406 nan 8.150 nan 0.000 0.449 220 A N -0.269 122.456 122.820 -0.158 0.000 2.206 220 A HA 0.042 4.369 4.320 0.011 0.000 0.211 220 A C 1.813 179.307 177.584 -0.150 0.000 1.158 220 A CA 1.080 53.023 52.037 -0.157 0.000 0.761 220 A CB -0.293 18.637 19.000 -0.116 0.000 0.801 220 A HN 0.711 nan 8.150 nan 0.000 0.473 221 R N -1.526 118.899 120.500 -0.125 0.000 2.596 221 R HA 0.253 4.600 4.340 0.011 0.000 0.369 221 R C -0.952 175.276 176.300 -0.119 0.000 1.042 221 R CA 0.027 56.047 56.100 -0.133 0.000 1.120 221 R CB -0.061 30.189 30.300 -0.084 0.000 1.353 221 R HN 0.086 nan 8.270 nan 0.000 0.564 222 T N 1.303 115.798 114.554 -0.098 0.000 2.841 222 T HA 0.498 4.855 4.350 0.011 0.000 0.283 222 T C -0.856 173.786 174.700 -0.097 0.000 1.000 222 T CA -0.491 61.583 62.100 -0.043 0.000 0.977 222 T CB 1.904 70.846 68.868 0.124 0.000 0.979 222 T HN 0.015 nan 8.240 nan 0.000 0.446 223 I N 2.813 123.325 120.570 -0.097 0.000 2.355 223 I HA 0.313 4.489 4.170 0.011 0.000 0.288 223 I C 0.384 176.478 176.117 -0.038 0.000 0.999 223 I CA -0.128 61.118 61.300 -0.091 0.000 1.163 223 I CB 1.540 39.509 38.000 -0.051 0.000 1.316 223 I HN 0.548 nan 8.210 nan 0.000 0.454 224 T N 5.267 119.829 114.554 0.012 0.000 2.767 224 T HA 0.466 4.822 4.350 0.011 0.000 0.284 224 T C -0.127 174.617 174.700 0.073 0.000 0.973 224 T CA -0.343 61.808 62.100 0.085 0.000 0.996 224 T CB 0.513 69.526 68.868 0.241 0.000 0.927 224 T HN 0.536 nan 8.240 nan 0.000 0.456 228 P HA 0.115 nan 4.420 nan 0.000 0.249 228 P C 0.534 177.967 177.300 0.222 0.000 1.229 228 P CA 0.404 63.643 63.100 0.231 0.000 0.788 228 P CB 0.146 31.762 31.700 -0.140 0.000 1.072 232 F N 1.958 122.006 119.950 0.162 0.000 2.688 232 F HA 0.508 5.039 4.527 0.007 0.000 0.310 232 F C 0.932 176.689 175.800 -0.071 0.000 1.098 232 F CA -0.646 57.343 58.000 -0.019 0.000 1.228 232 F CB 0.206 39.076 39.000 -0.217 0.000 1.042 232 F HN 0.074 nan 8.300 nan 0.000 0.557 233 N N 1.885 120.670 118.700 0.141 0.000 2.756 233 N HA -0.219 4.528 4.740 0.011 0.000 0.248 233 N C -0.071 175.455 175.510 0.026 0.000 1.062 233 N CA 0.899 53.990 53.050 0.069 0.000 0.696 233 N CB -1.299 37.227 38.487 0.065 0.000 0.946 233 N HN 0.597 nan 8.380 nan 0.000 0.548 234 I N -4.020 116.572 120.570 0.036 0.000 3.491 234 I HA 0.517 4.693 4.170 0.011 0.000 0.332 234 I C 1.395 177.517 176.117 0.009 0.000 1.565 234 I CA -0.180 61.116 61.300 -0.006 0.000 1.050 234 I CB 0.272 38.245 38.000 -0.046 0.000 1.348 234 I HN 0.096 nan 8.210 nan 0.000 0.506 235 A N 1.721 124.560 122.820 0.031 0.000 1.978 235 A HA -0.043 4.284 4.320 0.011 0.000 0.220 235 A C 2.237 179.838 177.584 0.029 0.000 1.170 235 A CA 1.940 54.003 52.037 0.043 0.000 0.636 235 A CB -1.043 17.995 19.000 0.063 0.000 0.810 235 A HN 0.628 nan 8.150 nan 0.000 0.448 236 G N -0.869 107.937 108.800 0.010 0.000 2.509 236 G HA2 0.044 4.010 3.960 0.011 0.000 0.218 236 G HA3 0.044 4.010 3.960 0.011 0.000 0.218 236 G C 1.114 176.010 174.900 -0.007 0.000 1.124 236 G CA 0.920 46.020 45.100 0.000 0.000 0.776 236 G HN 0.416 nan 8.290 nan 0.000 0.547 237 L N -0.441 120.773 121.223 -0.014 0.000 2.558 237 L HA 0.222 4.569 4.340 0.011 0.000 0.225 237 L C 1.158 178.020 176.870 -0.012 0.000 1.128 237 L CA 0.180 55.008 54.840 -0.019 0.000 0.868 237 L CB -0.329 41.706 42.059 -0.039 0.000 1.006 237 L HN 0.288 nan 8.230 nan 0.000 0.454 238 Q N -0.572 119.234 119.800 0.010 0.000 2.459 238 Q HA -0.187 4.159 4.340 0.011 0.000 0.322 238 Q C -0.033 175.980 176.000 0.023 0.000 1.427 238 Q CA 0.505 56.328 55.803 0.033 0.000 0.861 238 Q CB -1.624 27.142 28.738 0.047 0.000 1.137 238 Q HN 0.475 nan 8.270 nan 0.000 0.394 239 A N 0.947 123.780 122.820 0.022 0.000 2.304 239 A HA 0.781 5.108 4.320 0.011 0.000 0.314 239 A C -0.193 177.463 177.584 0.121 0.000 1.187 239 A CA -0.253 51.801 52.037 0.028 0.000 0.810 239 A CB 1.427 20.406 19.000 -0.035 0.000 1.183 239 A HN 0.219 nan 8.150 nan 0.000 0.487 240 S N 1.229 117.052 115.700 0.204 0.000 2.564 240 S HA 0.702 5.178 4.470 0.011 0.000 0.274 240 S C -0.893 173.910 174.600 0.338 0.000 1.124 240 S CA -0.429 57.915 58.200 0.240 0.000 0.869 240 S CB 1.408 64.718 63.200 0.183 0.000 1.105 240 S HN 0.584 nan 8.310 nan 0.000 0.472 241 I N 2.346 123.077 120.570 0.269 0.000 2.406 241 I HA 0.436 4.612 4.170 0.011 0.000 0.290 241 I C -1.099 175.065 176.117 0.079 0.000 0.999 241 I CA -0.649 60.759 61.300 0.179 0.000 1.124 241 I CB 1.301 39.420 38.000 0.198 0.000 1.289 241 I HN 0.411 nan 8.210 nan 0.000 0.441 242 I N 7.338 127.888 120.570 -0.034 0.000 2.362 242 I HA 0.433 4.609 4.170 0.011 0.000 0.289 242 I C -0.162 175.881 176.117 -0.123 0.000 0.994 242 I CA -0.492 60.746 61.300 -0.102 0.000 1.158 242 I CB 1.422 39.264 38.000 -0.265 0.000 1.315 242 I HN 0.424 nan 8.210 nan 0.000 0.451 243 I N 7.125 127.678 120.570 -0.029 0.000 2.330 243 I HA 0.411 4.587 4.170 0.011 0.000 0.289 243 I C -0.122 175.986 176.117 -0.014 0.000 1.001 243 I CA -0.245 61.078 61.300 0.038 0.000 1.193 243 I CB 1.240 39.334 38.000 0.157 0.000 1.345 243 I HN 0.354 nan 8.210 nan 0.000 0.461 244 I N 8.291 128.815 120.570 -0.076 0.000 2.563 244 I HA 0.255 4.432 4.170 0.011 0.000 0.276 244 I C -1.985 173.915 176.117 -0.362 0.000 1.074 244 I CA -1.458 59.732 61.300 -0.184 0.000 1.124 244 I CB 1.534 39.429 38.000 -0.174 0.000 1.225 244 I HN 0.312 nan 8.210 nan 0.000 0.482 245 P HA -0.120 nan 4.420 nan 0.000 0.218 245 P C 0.434 177.291 177.300 -0.738 0.000 1.149 245 P CA 1.047 63.249 63.100 -1.497 0.000 0.817 245 P CB 0.108 30.890 31.700 -1.529 0.000 0.785 246 N N 0.397 118.858 118.700 -0.398 0.000 2.420 246 N HA -0.054 4.692 4.740 0.011 0.000 0.262 246 N C 1.024 176.470 175.510 -0.106 0.000 1.144 246 N CA 0.312 53.237 53.050 -0.208 0.000 0.952 246 N CB 0.368 38.753 38.487 -0.169 0.000 1.081 246 N HN 0.068 nan 8.380 nan 0.000 0.480 247 E N 3.841 124.013 120.200 -0.046 0.000 2.118 247 E HA -0.217 4.140 4.350 0.011 0.000 0.195 247 E C 0.868 177.492 176.600 0.039 0.000 0.992 247 E CA 1.311 57.722 56.400 0.019 0.000 0.804 247 E CB 0.282 30.009 29.700 0.044 0.000 0.741 247 E HN 0.579 nan 8.360 nan 0.000 0.458 248 K N 0.145 120.563 120.400 0.029 0.000 2.026 248 K HA -0.107 4.220 4.320 0.011 0.000 0.208 248 K C 2.304 178.972 176.600 0.114 0.000 1.048 248 K CA 1.283 57.604 56.287 0.057 0.000 0.929 248 K CB -0.113 32.410 32.500 0.038 0.000 0.713 248 K HN 0.210 nan 8.250 nan 0.000 0.439 249 L N 0.431 121.712 121.223 0.097 0.000 2.046 249 L HA -0.162 4.184 4.340 0.011 0.000 0.208 249 L C 2.725 179.789 176.870 0.324 0.000 1.077 249 L CA 1.172 56.147 54.840 0.226 0.000 0.747 249 L CB -0.427 41.598 42.059 -0.056 0.000 0.896 249 L HN 0.210 nan 8.230 nan 0.000 0.432 250 R N 0.239 120.831 120.500 0.154 0.000 2.081 250 R HA -0.188 4.159 4.340 0.011 0.000 0.235 250 R C 2.337 178.758 176.300 0.203 0.000 1.131 250 R CA 1.511 57.700 56.100 0.148 0.000 0.960 250 R CB -0.082 30.255 30.300 0.062 0.000 0.856 250 R HN 0.405 nan 8.270 nan 0.000 0.436 251 Q N -0.435 119.456 119.800 0.152 0.000 2.124 251 Q HA -0.136 4.211 4.340 0.011 0.000 0.202 251 Q C 2.115 178.191 176.000 0.127 0.000 0.977 251 Q CA 1.664 57.541 55.803 0.123 0.000 0.850 251 Q CB -0.096 28.692 28.738 0.082 0.000 0.901 251 Q HN 0.447 nan 8.270 nan 0.000 0.429 252 A N 0.450 123.364 122.820 0.158 0.000 1.877 252 A HA -0.197 4.130 4.320 0.011 0.000 0.216 252 A C 1.861 179.448 177.584 0.005 0.000 1.186 252 A CA 1.111 53.197 52.037 0.082 0.000 0.620 252 A CB -0.843 18.239 19.000 0.136 0.000 0.822 252 A HN 0.453 nan 8.150 nan 0.000 0.443 253 F N 1.847 121.760 119.950 -0.063 0.000 2.095 253 F HA -0.239 4.295 4.527 0.011 0.000 0.298 253 F C 2.810 178.587 175.800 -0.039 0.000 1.104 253 F CA 2.630 60.567 58.000 -0.105 0.000 1.232 253 F CB -0.410 38.621 39.000 0.052 0.000 0.987 253 F HN 0.356 nan 8.300 nan 0.000 0.475 254 T N -2.230 112.496 114.554 0.287 0.000 2.867 254 T HA -0.165 4.191 4.350 0.011 0.000 0.268 254 T C 2.226 176.994 174.700 0.113 0.000 1.057 254 T CA 1.160 63.391 62.100 0.218 0.000 1.136 254 T CB -1.094 67.921 68.868 0.245 0.000 0.874 254 T HN 0.428 nan 8.240 nan 0.000 0.466 255 S N 2.040 117.777 115.700 0.062 0.000 2.382 255 S HA -0.083 4.393 4.470 0.011 0.000 0.228 255 S C 2.054 176.676 174.600 0.037 0.000 1.027 255 S CA 0.860 59.092 58.200 0.053 0.000 0.991 255 S CB -0.730 62.481 63.200 0.017 0.000 0.823 255 S HN 0.412 nan 8.310 nan 0.000 0.469 256 I N 2.350 122.865 120.570 -0.092 0.000 2.202 256 I HA -0.130 4.046 4.170 0.011 0.000 0.242 256 I C 2.910 178.946 176.117 -0.136 0.000 1.091 256 I CA 1.340 62.543 61.300 -0.161 0.000 1.368 256 I CB -1.732 36.077 38.000 -0.320 0.000 1.058 256 I HN 0.466 nan 8.210 nan 0.000 0.410 257 Q N -0.270 119.419 119.800 -0.185 0.000 2.077 257 Q HA -0.281 4.066 4.340 0.011 0.000 0.206 257 Q C 2.301 178.372 176.000 0.118 0.000 0.989 257 Q CA 2.107 57.855 55.803 -0.091 0.000 0.853 257 Q CB -0.525 28.165 28.738 -0.080 0.000 0.907 257 Q HN 0.506 nan 8.270 nan 0.000 0.418 258 Y N 1.976 122.306 120.300 0.049 0.000 2.145 258 Y HA -0.241 4.316 4.550 0.011 0.000 0.286 258 Y C 2.418 178.337 175.900 0.031 0.000 1.145 258 Y CA 2.078 60.222 58.100 0.073 0.000 1.148 258 Y CB -0.083 38.420 38.460 0.071 0.000 0.981 258 Y HN 0.046 nan 8.280 nan 0.000 0.507 259 R N 0.067 120.611 120.500 0.073 0.000 2.237 259 R HA -0.113 4.233 4.340 0.011 0.000 0.219 259 R C 1.461 177.713 176.300 -0.079 0.000 1.080 259 R CA 1.615 57.698 56.100 -0.028 0.000 0.995 259 R CB -0.551 29.765 30.300 0.026 0.000 0.875 259 R HN 0.442 nan 8.270 nan 0.000 0.462 260 Q N 0.226 119.985 119.800 -0.068 0.000 2.403 260 Q HA 0.134 4.481 4.340 0.011 0.000 0.203 260 Q C 0.482 176.435 176.000 -0.078 0.000 0.932 260 Q CA 0.452 56.215 55.803 -0.066 0.000 0.945 260 Q CB 0.872 29.572 28.738 -0.065 0.000 1.045 260 Q HN 0.715 nan 8.270 nan 0.000 0.511 261 G N 1.176 109.896 108.800 -0.134 0.000 2.141 261 G HA2 -0.299 3.668 3.960 0.011 0.000 0.242 261 G HA3 -0.299 3.668 3.960 0.011 0.000 0.242 261 G C -0.211 174.488 174.900 -0.335 0.000 0.982 261 G CA -0.267 44.714 45.100 -0.198 0.000 0.662 261 G HN 0.386 nan 8.290 nan 0.000 0.527 262 F N 2.625 122.389 119.950 -0.310 0.000 2.538 262 F HA 0.493 5.026 4.527 0.010 0.000 0.371 262 F C 1.558 177.206 175.800 -0.252 0.000 1.087 262 F CA 0.336 58.160 58.000 -0.293 0.000 1.250 262 F CB 0.604 39.558 39.000 -0.077 0.000 1.110 262 F HN 0.234 nan 8.300 nan 0.000 0.570 263 H N 3.679 122.419 119.070 -0.550 0.000 2.855 263 H HA 0.451 5.013 4.556 0.011 0.000 0.259 263 H C 1.085 176.163 175.328 -0.416 0.000 0.972 263 H CA 0.451 56.313 56.048 -0.309 0.000 1.213 263 H CB 0.416 30.104 29.762 -0.124 0.000 1.451 263 H HN 0.712 nan 8.280 nan 0.000 0.484 264 G N 0.705 108.879 108.800 -1.044 0.000 2.369 264 G HA2 0.169 4.135 3.960 0.011 0.000 0.293 264 G HA3 0.169 4.135 3.960 0.011 0.000 0.293 264 G C -1.380 173.320 174.900 -0.334 0.000 1.301 264 G CA -0.914 43.914 45.100 -0.454 0.000 0.913 264 G HN 0.057 nan 8.290 nan 0.000 0.540 265 L N 0.480 121.647 121.223 -0.092 0.000 2.468 265 L HA 0.386 4.733 4.340 0.011 0.000 0.254 265 L C 1.119 177.824 176.870 -0.275 0.000 1.171 265 L CA -0.838 53.835 54.840 -0.278 0.000 0.809 265 L CB 0.746 42.361 42.059 -0.740 0.000 1.155 265 L HN 0.885 nan 8.230 nan 0.000 0.473 266 N N -0.313 118.256 118.700 -0.218 0.000 2.399 266 N HA 0.122 4.869 4.740 0.011 0.000 0.250 266 N C 0.744 176.127 175.510 -0.212 0.000 1.272 266 N CA -0.381 52.590 53.050 -0.132 0.000 0.928 266 N CB 0.864 39.324 38.487 -0.046 0.000 1.158 266 N HN 0.552 nan 8.380 nan 0.000 0.463 267 I N -0.784 119.672 120.570 -0.191 0.000 2.151 267 I HA -0.314 3.863 4.170 0.011 0.000 0.243 267 I C 1.124 177.062 176.117 -0.298 0.000 1.080 267 I CA 1.560 62.701 61.300 -0.266 0.000 1.339 267 I CB -0.304 37.399 38.000 -0.495 0.000 1.039 267 I HN 0.503 nan 8.210 nan 0.000 0.409 268 F N 0.368 120.256 119.950 -0.103 0.000 2.456 268 F HA -0.017 4.516 4.527 0.011 0.000 0.298 268 F C 2.443 178.153 175.800 -0.150 0.000 1.104 268 F CA 0.811 58.741 58.000 -0.118 0.000 1.435 268 F CB -0.886 38.029 39.000 -0.142 0.000 1.078 268 F HN -0.014 nan 8.300 nan 0.000 0.546 269 A N -0.469 122.299 122.820 -0.088 0.000 1.902 269 A HA -0.210 4.116 4.320 0.011 0.000 0.217 269 A C 1.911 179.355 177.584 -0.232 0.000 1.181 269 A CA 1.573 53.488 52.037 -0.204 0.000 0.623 269 A CB -1.232 17.568 19.000 -0.333 0.000 0.818 269 A HN 0.371 nan 8.150 nan 0.000 0.443 270 Y N 0.628 120.847 120.300 -0.135 0.000 2.242 270 Y HA -0.129 4.427 4.550 0.010 0.000 0.291 270 Y C 2.951 178.778 175.900 -0.122 0.000 1.137 270 Y CA 1.546 59.542 58.100 -0.172 0.000 1.181 270 Y CB -1.219 37.109 38.460 -0.221 0.000 0.989 270 Y HN 0.265 nan 8.280 nan 0.000 0.527 271 T N 0.193 114.780 114.554 0.055 0.000 2.708 271 T HA -0.052 4.305 4.350 0.011 0.000 0.266 271 T C 1.325 176.001 174.700 -0.041 0.000 1.037 271 T CA 0.828 62.943 62.100 0.025 0.000 1.146 271 T CB -0.765 68.154 68.868 0.084 0.000 0.865 271 T HN 0.323 nan 8.240 nan 0.000 0.435 275 S N 0.761 116.336 115.700 -0.208 0.000 2.362 275 S HA 0.019 4.496 4.470 0.011 0.000 0.221 275 S C 1.913 176.262 174.600 -0.418 0.000 1.032 275 S CA 1.288 59.341 58.200 -0.246 0.000 0.973 275 S CB -0.101 62.958 63.200 -0.234 0.000 0.849 275 S HN 0.440 nan 8.310 nan 0.000 0.465 276 A N 0.343 122.746 122.820 -0.694 0.000 1.927 276 A HA -0.120 4.206 4.320 0.011 0.000 0.220 276 A C 1.659 178.601 177.584 -1.070 0.000 1.185 276 A CA 1.851 53.110 52.037 -1.296 0.000 0.639 276 A CB -0.982 17.035 19.000 -1.639 0.000 0.820 276 A HN 0.708 nan 8.150 nan 0.000 0.451 277 Y N 0.116 120.030 120.300 -0.643 0.000 2.461 277 Y HA 0.138 4.694 4.550 0.010 0.000 0.277 277 Y C 2.209 178.032 175.900 -0.128 0.000 1.182 277 Y CA 0.703 58.401 58.100 -0.670 0.000 1.276 277 Y CB -0.316 37.785 38.460 -0.599 0.000 1.087 277 Y HN 0.546 nan 8.280 nan 0.000 0.519 278 T N -5.469 109.099 114.554 0.024 0.000 3.105 278 T HA 0.133 4.490 4.350 0.011 0.000 0.257 278 T C 1.086 175.838 174.700 0.087 0.000 0.949 278 T CA 0.043 62.206 62.100 0.106 0.000 0.959 278 T CB 0.108 69.010 68.868 0.058 0.000 1.205 278 T HN 0.174 nan 8.240 nan 0.000 0.496 279 E N -0.210 119.992 120.200 0.003 0.000 2.526 279 E HA 0.297 4.654 4.350 0.011 0.000 0.208 279 E C 0.203 176.825 176.600 0.037 0.000 0.997 279 E CA -0.138 56.267 56.400 0.009 0.000 0.961 279 E CB 0.570 30.243 29.700 -0.044 0.000 1.030 279 E HN 0.440 nan 8.360 nan 0.000 0.483 280 C N 1.323 120.669 119.300 0.077 0.000 2.994 280 C HA 0.228 4.695 4.460 0.011 0.000 0.284 280 C C 1.694 176.936 174.990 0.420 0.000 1.404 280 C CA -0.611 58.519 59.018 0.186 0.000 1.775 280 C CB -0.839 26.909 27.740 0.015 0.000 2.458 280 C HN 0.395 nan 8.230 nan 0.000 0.593 281 N N 2.222 121.132 118.700 0.351 0.000 2.120 281 N HA -0.122 4.624 4.740 0.011 0.000 0.188 281 N C 1.197 176.870 175.510 0.272 0.000 1.024 281 N CA 1.626 54.886 53.050 0.350 0.000 0.852 281 N CB -0.144 38.500 38.487 0.261 0.000 1.003 281 N HN 0.522 nan 8.380 nan 0.000 0.424 282 D N -0.234 120.306 120.400 0.234 0.000 2.097 282 D HA -0.144 4.503 4.640 0.011 0.000 0.195 282 D C 1.743 178.161 176.300 0.197 0.000 0.989 282 D CA 0.528 54.639 54.000 0.184 0.000 0.827 282 D CB -0.542 40.350 40.800 0.154 0.000 0.966 282 D HN 0.342 nan 8.370 nan 0.000 0.456 283 W N 1.309 122.660 121.300 0.084 0.000 2.318 283 W HA -0.238 4.426 4.660 0.007 0.000 0.313 283 W C 2.128 178.681 176.519 0.056 0.000 1.221 283 W CA 1.258 58.639 57.345 0.061 0.000 1.266 283 W CB -0.513 29.001 29.460 0.090 0.000 1.150 283 W HN -0.006 nan 8.180 nan 0.000 0.496 284 L N 1.796 123.242 121.223 0.371 0.000 2.012 284 L HA -0.272 4.075 4.340 0.011 0.000 0.210 284 L C 2.062 178.851 176.870 -0.134 0.000 1.073 284 L CA 2.288 57.199 54.840 0.118 0.000 0.748 284 L CB -1.467 40.818 42.059 0.375 0.000 0.891 284 L HN 0.005 nan 8.230 nan 0.000 0.431 285 N N 0.046 118.705 118.700 -0.068 0.000 2.094 285 N HA -0.216 4.531 4.740 0.011 0.000 0.191 285 N C 1.750 177.088 175.510 -0.286 0.000 1.023 285 N CA 1.824 54.744 53.050 -0.216 0.000 0.857 285 N CB -0.201 38.249 38.487 -0.061 0.000 1.013 285 N HN 0.572 nan 8.380 nan 0.000 0.426 286 E N 0.211 120.316 120.200 -0.158 0.000 2.072 286 E HA -0.044 4.313 4.350 0.011 0.000 0.191 286 E C 1.901 178.348 176.600 -0.255 0.000 0.985 286 E CA 0.421 56.761 56.400 -0.100 0.000 0.801 286 E CB 0.082 29.676 29.700 -0.177 0.000 0.750 286 E HN 0.256 nan 8.360 nan 0.000 0.452 287 I N 1.045 121.282 120.570 -0.555 0.000 2.252 287 I HA -0.220 3.957 4.170 0.011 0.000 0.245 287 I C 2.300 178.263 176.117 -0.256 0.000 1.102 287 I CA 1.301 62.234 61.300 -0.612 0.000 1.385 287 I CB -0.718 36.648 38.000 -1.058 0.000 1.064 287 I HN 0.086 nan 8.210 nan 0.000 0.414 288 R N -0.064 120.280 120.500 -0.259 0.000 2.081 288 R HA -0.177 4.169 4.340 0.011 0.000 0.235 288 R C 2.312 178.533 176.300 -0.132 0.000 1.131 288 R CA 1.433 57.431 56.100 -0.171 0.000 0.960 288 R CB -0.359 29.782 30.300 -0.266 0.000 0.856 288 R HN 0.158 nan 8.270 nan 0.000 0.436 289 F N -0.617 119.300 119.950 -0.055 0.000 2.102 289 F HA -0.208 4.324 4.527 0.008 0.000 0.298 289 F C 2.233 177.990 175.800 -0.071 0.000 1.105 289 F CA 0.910 58.871 58.000 -0.064 0.000 1.239 289 F CB -1.046 37.927 39.000 -0.046 0.000 0.991 289 F HN 0.009 nan 8.300 nan 0.000 0.474 290 Y N 0.254 120.561 120.300 0.012 0.000 2.145 290 Y HA -0.228 4.326 4.550 0.006 0.000 0.286 290 Y C 2.416 178.307 175.900 -0.015 0.000 1.145 290 Y CA 1.368 59.440 58.100 -0.048 0.000 1.148 290 Y CB -0.269 38.083 38.460 -0.180 0.000 0.981 290 Y HN -0.102 nan 8.280 nan 0.000 0.507 291 I N 0.479 121.142 120.570 0.155 0.000 2.179 291 I HA -0.292 3.885 4.170 0.011 0.000 0.242 291 I C 2.405 178.460 176.117 -0.102 0.000 1.088 291 I CA 1.839 63.221 61.300 0.136 0.000 1.357 291 I CB -1.288 36.855 38.000 0.238 0.000 1.051 291 I HN 0.398 nan 8.210 nan 0.000 0.409 292 E N 0.836 120.828 120.200 -0.348 0.000 2.077 292 E HA -0.295 4.062 4.350 0.011 0.000 0.193 292 E C 1.806 178.241 176.600 -0.275 0.000 0.989 292 E CA 1.772 57.760 56.400 -0.687 0.000 0.800 292 E CB -0.010 29.253 29.700 -0.729 0.000 0.746 292 E HN 0.366 nan 8.360 nan 0.000 0.452 293 D N -0.054 120.244 120.400 -0.170 0.000 2.123 293 D HA -0.172 4.474 4.640 0.011 0.000 0.196 293 D C 1.741 177.993 176.300 -0.080 0.000 0.992 293 D CA 1.296 55.218 54.000 -0.131 0.000 0.833 293 D CB -0.105 40.576 40.800 -0.198 0.000 0.954 293 D HN 0.126 nan 8.370 nan 0.000 0.455 294 N N -0.168 118.462 118.700 -0.116 0.000 2.104 294 N HA -0.127 4.619 4.740 0.011 0.000 0.190 294 N C 1.598 177.194 175.510 0.143 0.000 1.024 294 N CA 1.340 54.406 53.050 0.026 0.000 0.853 294 N CB -0.589 37.924 38.487 0.043 0.000 1.008 294 N HN 0.253 nan 8.380 nan 0.000 0.424 295 A N 1.262 124.131 122.820 0.080 0.000 1.883 295 A HA -0.165 4.162 4.320 0.011 0.000 0.217 295 A C 2.111 179.771 177.584 0.127 0.000 1.186 295 A CA 1.531 53.648 52.037 0.133 0.000 0.624 295 A CB -0.393 18.705 19.000 0.162 0.000 0.822 295 A HN 0.287 nan 8.150 nan 0.000 0.444 296 K N -1.544 118.910 120.400 0.090 0.000 2.057 296 K HA -0.108 4.219 4.320 0.011 0.000 0.207 296 K C 1.817 178.495 176.600 0.129 0.000 1.049 296 K CA 1.532 57.876 56.287 0.095 0.000 0.931 296 K CB -0.372 32.168 32.500 0.066 0.000 0.714 296 K HN 0.521 nan 8.250 nan 0.000 0.440 297 F N 1.833 121.797 119.950 0.022 0.000 2.102 297 F HA -0.210 4.325 4.527 0.014 0.000 0.298 297 F C 2.156 178.022 175.800 0.110 0.000 1.105 297 F CA 1.502 59.533 58.000 0.052 0.000 1.239 297 F CB -0.334 38.674 39.000 0.013 0.000 0.991 297 F HN -0.034 nan 8.300 nan 0.000 0.474 298 A N -0.563 122.270 122.820 0.022 0.000 1.898 298 A HA -0.152 4.175 4.320 0.011 0.000 0.216 298 A C 2.331 179.910 177.584 -0.008 0.000 1.181 298 A CA 1.559 53.566 52.037 -0.049 0.000 0.620 298 A CB -1.628 17.437 19.000 0.108 0.000 0.819 298 A HN 0.573 nan 8.150 nan 0.000 0.442 299 C N -0.787 118.535 119.300 0.037 0.000 2.429 299 C HA -0.076 4.391 4.460 0.011 0.000 0.277 299 C C 2.670 177.658 174.990 -0.002 0.000 1.262 299 C CA 1.231 60.274 59.018 0.041 0.000 1.733 299 C CB -1.083 26.697 27.740 0.066 0.000 2.010 299 C HN 0.786 nan 8.230 nan 0.000 0.483 300 E N -0.624 119.556 120.200 -0.032 0.000 2.072 300 E HA -0.251 4.105 4.350 0.011 0.000 0.191 300 E C 1.947 178.467 176.600 -0.132 0.000 0.985 300 E CA 1.219 57.574 56.400 -0.075 0.000 0.801 300 E CB -0.328 29.339 29.700 -0.055 0.000 0.750 300 E HN 0.779 nan 8.360 nan 0.000 0.452 301 Y N 0.879 121.008 120.300 -0.285 0.000 2.145 301 Y HA -0.200 4.356 4.550 0.011 0.000 0.286 301 Y C 2.027 177.860 175.900 -0.111 0.000 1.145 301 Y CA 1.897 59.861 58.100 -0.228 0.000 1.148 301 Y CB -0.035 38.179 38.460 -0.411 0.000 0.981 301 Y HN 0.034 nan 8.280 nan 0.000 0.507 302 I N 0.365 121.023 120.570 0.148 0.000 2.179 302 I HA -0.322 3.855 4.170 0.011 0.000 0.242 302 I C 2.531 178.630 176.117 -0.029 0.000 1.088 302 I CA 1.818 63.183 61.300 0.108 0.000 1.357 302 I CB -0.452 37.605 38.000 0.095 0.000 1.051 302 I HN 0.163 nan 8.210 nan 0.000 0.409 303 K N 0.930 121.287 120.400 -0.071 0.000 2.032 303 K HA -0.243 4.083 4.320 0.011 0.000 0.209 303 K C 1.518 178.007 176.600 -0.184 0.000 1.048 303 K CA 2.189 58.414 56.287 -0.103 0.000 0.927 303 K CB -0.026 32.423 32.500 -0.086 0.000 0.712 303 K HN 0.219 nan 8.250 nan 0.000 0.441 304 D N -0.809 119.388 120.400 -0.339 0.000 2.213 304 D HA -0.061 4.586 4.640 0.011 0.000 0.205 304 D C 1.391 177.320 176.300 -0.618 0.000 0.961 304 D CA 1.009 54.667 54.000 -0.570 0.000 0.853 304 D CB 0.176 40.414 40.800 -0.937 0.000 0.967 304 D HN 0.389 nan 8.370 nan 0.000 0.496 305 H N -1.261 117.651 119.070 -0.263 0.000 3.255 305 H HA 0.350 4.912 4.556 0.010 0.000 0.256 305 H C 0.258 175.513 175.328 -0.122 0.000 1.049 305 H CA 0.031 55.907 56.048 -0.287 0.000 1.202 305 H CB 1.611 30.971 29.762 -0.669 0.000 1.497 305 H HN 0.058 nan 8.280 nan 0.000 0.503 306 I N 3.700 124.291 120.570 0.035 0.000 2.668 306 I HA 0.170 4.346 4.170 0.011 0.000 0.276 306 I C -1.823 174.311 176.117 0.027 0.000 1.139 306 I CA -1.570 59.783 61.300 0.088 0.000 1.133 306 I CB 2.123 40.228 38.000 0.176 0.000 1.327 306 I HN -0.193 nan 8.210 nan 0.000 0.520 307 P HA -0.154 nan 4.420 nan 0.000 0.220 307 P C 1.440 178.714 177.300 -0.043 0.000 1.148 307 P CA 1.469 64.554 63.100 -0.026 0.000 0.803 307 P CB -0.080 31.608 31.700 -0.020 0.000 0.782 308 T N -3.574 110.955 114.554 -0.042 0.000 3.085 308 T HA 0.119 4.476 4.350 0.011 0.000 0.263 308 T C 0.901 175.503 174.700 -0.164 0.000 1.127 308 T CA 0.235 62.271 62.100 -0.105 0.000 1.103 308 T CB -0.442 68.350 68.868 -0.127 0.000 0.921 308 T HN -0.015 nan 8.240 nan 0.000 0.510 309 L N 1.717 122.873 121.223 -0.113 0.000 2.322 309 L HA 0.709 5.056 4.340 0.011 0.000 0.269 309 L C -0.001 176.811 176.870 -0.097 0.000 1.012 309 L CA -1.065 53.695 54.840 -0.133 0.000 0.815 309 L CB 2.030 44.049 42.059 -0.067 0.000 1.295 309 L HN 0.257 nan 8.230 nan 0.000 0.438 310 S N 0.448 116.079 115.700 -0.116 0.000 2.627 310 S HA 0.848 5.324 4.470 0.011 0.000 0.283 310 S C -0.955 173.614 174.600 -0.051 0.000 1.127 310 S CA -0.695 57.461 58.200 -0.073 0.000 0.863 310 S CB 2.400 65.554 63.200 -0.076 0.000 1.121 310 S HN 0.481 nan 8.310 nan 0.000 0.479 314 P HA 0.228 nan 4.420 nan 0.000 0.276 314 P C -0.622 176.530 177.300 -0.248 0.000 1.252 314 P CA -0.281 62.773 63.100 -0.076 0.000 0.802 314 P CB 0.913 32.595 31.700 -0.029 0.000 1.035 315 E N -0.622 119.218 120.200 -0.601 0.000 2.511 315 E HA 0.357 4.714 4.350 0.011 0.000 0.209 315 E C 0.713 176.594 176.600 -1.197 0.000 0.986 315 E CA -0.213 55.641 56.400 -0.911 0.000 0.974 315 E CB 0.770 29.835 29.700 -1.058 0.000 1.030 315 E HN 0.682 nan 8.360 nan 0.000 0.490 316 G N -0.088 107.947 108.800 -1.275 0.000 2.495 316 G HA2 0.384 4.351 3.960 0.011 0.000 0.294 316 G HA3 0.384 4.351 3.960 0.011 0.000 0.294 316 G C -0.471 174.092 174.900 -0.562 0.000 1.397 316 G CA -0.039 44.483 45.100 -0.964 0.000 0.790 316 G HN 0.008 nan 8.290 nan 0.000 0.486 317 S N -2.487 113.093 115.700 -0.200 0.000 3.513 317 S HA -0.170 4.306 4.470 0.011 0.000 0.636 317 S C 0.245 174.891 174.600 0.076 0.000 2.452 317 S CA 1.864 59.986 58.200 -0.131 0.000 2.644 317 S CB -1.047 61.845 63.200 -0.513 0.000 0.331 317 S HN 2.126 nan 8.310 nan 0.000 1.787 318 F N -0.086 119.889 119.950 0.042 0.000 2.815 318 F HA 0.638 5.172 4.527 0.012 0.000 0.335 318 F C -0.255 175.531 175.800 -0.022 0.000 1.179 318 F CA -0.816 57.224 58.000 0.067 0.000 1.204 318 F CB -0.104 38.932 39.000 0.061 0.000 1.050 318 F HN 0.296 nan 8.300 nan 0.000 0.510 319 L N 2.099 123.274 121.223 -0.081 0.000 2.329 319 L HA 0.610 4.956 4.340 0.011 0.000 0.279 319 L C -0.977 176.013 176.870 0.198 0.000 1.014 319 L CA -1.216 53.654 54.840 0.049 0.000 0.814 319 L CB 2.179 44.323 42.059 0.141 0.000 1.257 319 L HN 0.148 nan 8.230 nan 0.000 0.424 320 L N 3.050 124.465 121.223 0.321 0.000 2.307 320 L HA 0.421 4.768 4.340 0.011 0.000 0.284 320 L C -1.132 175.995 176.870 0.428 0.000 1.023 320 L CA 0.014 55.044 54.840 0.315 0.000 0.810 320 L CB 1.630 43.840 42.059 0.252 0.000 1.231 320 L HN 0.564 nan 8.230 nan 0.000 0.423 321 W N 8.237 129.610 121.300 0.122 0.000 2.318 321 W HA 0.493 5.160 4.660 0.010 0.000 0.315 321 W C -1.507 175.099 176.519 0.145 0.000 1.033 321 W CA -0.806 56.595 57.345 0.093 0.000 1.275 321 W CB 1.179 30.657 29.460 0.030 0.000 1.250 321 W HN 0.368 nan 8.180 nan 0.000 0.421 322 I N 5.530 126.000 120.570 -0.166 0.000 2.354 322 I HA 0.066 4.242 4.170 0.011 0.000 0.292 322 I C 0.146 175.989 176.117 -0.457 0.000 0.989 322 I CA -0.440 60.747 61.300 -0.189 0.000 1.188 322 I CB 1.418 39.367 38.000 -0.085 0.000 1.342 322 I HN 0.225 nan 8.210 nan 0.000 0.457 323 D N 5.675 125.797 120.400 -0.462 0.000 2.325 323 D HA 0.158 4.805 4.640 0.011 0.000 0.251 323 D C 0.076 176.047 176.300 -0.549 0.000 1.196 323 D CA -0.238 53.270 54.000 -0.821 0.000 0.866 323 D CB 1.165 41.664 40.800 -0.501 0.000 1.101 323 D HN 0.553 nan 8.370 nan 0.000 0.476 324 C N 2.603 121.553 119.300 -0.584 0.000 2.884 324 C HA 0.056 4.523 4.460 0.011 0.000 0.287 324 C C 2.337 177.098 174.990 -0.381 0.000 1.310 324 C CA 0.083 58.826 59.018 -0.458 0.000 1.725 324 C CB -1.554 25.922 27.740 -0.441 0.000 2.060 324 C HN 0.713 nan 8.230 nan 0.000 0.618 325 S N 2.092 117.585 115.700 -0.346 0.000 2.400 325 S HA -0.161 4.316 4.470 0.011 0.000 0.232 325 S C 1.967 176.453 174.600 -0.190 0.000 1.025 325 S CA 1.454 59.515 58.200 -0.231 0.000 0.993 325 S CB -0.387 62.704 63.200 -0.181 0.000 0.808 325 S HN 0.645 nan 8.310 nan 0.000 0.478 326 A N 1.658 124.358 122.820 -0.201 0.000 2.070 326 A HA 0.171 4.498 4.320 0.011 0.000 0.220 326 A C 2.203 179.688 177.584 -0.165 0.000 1.159 326 A CA 1.166 53.108 52.037 -0.160 0.000 0.656 326 A CB -0.776 18.135 19.000 -0.148 0.000 0.800 326 A HN 0.577 nan 8.150 nan 0.000 0.453 327 L N -1.457 119.629 121.223 -0.229 0.000 2.217 327 L HA -0.094 4.252 4.340 0.011 0.000 0.211 327 L C 1.073 177.858 176.870 -0.142 0.000 1.107 327 L CA 0.751 55.458 54.840 -0.223 0.000 0.783 327 L CB -0.517 41.316 42.059 -0.377 0.000 0.919 327 L HN 0.550 nan 8.230 nan 0.000 0.442 328 N N 0.372 118.992 118.700 -0.132 0.000 2.738 328 N HA -0.201 4.546 4.740 0.011 0.000 0.249 328 N C -0.833 174.634 175.510 -0.072 0.000 1.047 328 N CA 0.500 53.496 53.050 -0.089 0.000 0.707 328 N CB -1.188 37.259 38.487 -0.067 0.000 0.937 328 N HN 0.233 nan 8.380 nan 0.000 0.545 329 L N 0.036 121.209 121.223 -0.084 0.000 2.334 329 L HA 0.521 4.867 4.340 0.011 0.000 0.273 329 L C 1.045 177.890 176.870 -0.042 0.000 1.013 329 L CA -0.901 53.908 54.840 -0.051 0.000 0.816 329 L CB 1.683 43.718 42.059 -0.040 0.000 1.278 329 L HN 0.312 nan 8.230 nan 0.000 0.431 330 S N 0.292 115.978 115.700 -0.022 0.000 2.589 330 S HA 0.015 4.492 4.470 0.011 0.000 0.265 330 S C 0.763 175.357 174.600 -0.010 0.000 1.342 330 S CA -0.238 57.953 58.200 -0.016 0.000 1.005 330 S CB 1.150 64.345 63.200 -0.008 0.000 0.909 330 S HN 0.790 nan 8.310 nan 0.000 0.555 331 Q N 0.387 120.183 119.800 -0.006 0.000 2.061 331 Q HA -0.254 4.093 4.340 0.011 0.000 0.204 331 Q C 1.587 177.593 176.000 0.010 0.000 0.984 331 Q CA 2.346 58.149 55.803 0.001 0.000 0.846 331 Q CB -0.479 28.263 28.738 0.006 0.000 0.902 331 Q HN 0.945 nan 8.270 nan 0.000 0.421 332 D N -0.330 120.075 120.400 0.008 0.000 2.117 332 D HA -0.177 4.469 4.640 0.011 0.000 0.197 332 D C 1.616 177.925 176.300 0.015 0.000 0.987 332 D CA 1.519 55.526 54.000 0.011 0.000 0.829 332 D CB 0.066 40.870 40.800 0.007 0.000 0.961 332 D HN 0.362 nan 8.370 nan 0.000 0.460 333 E N -0.188 120.021 120.200 0.015 0.000 2.072 333 E HA -0.178 4.178 4.350 0.011 0.000 0.191 333 E C 2.246 178.872 176.600 0.043 0.000 0.985 333 E CA 0.434 56.847 56.400 0.022 0.000 0.801 333 E CB -0.090 29.619 29.700 0.015 0.000 0.750 333 E HN 0.263 nan 8.360 nan 0.000 0.452 334 R N 0.731 121.261 120.500 0.049 0.000 2.081 334 R HA -0.118 4.228 4.340 0.011 0.000 0.235 334 R C 2.163 178.520 176.300 0.095 0.000 1.131 334 R CA 1.802 57.964 56.100 0.104 0.000 0.960 334 R CB -0.212 30.127 30.300 0.066 0.000 0.856 334 R HN 0.050 nan 8.270 nan 0.000 0.436 335 T N 1.474 116.058 114.554 0.050 0.000 2.746 335 T HA -0.076 4.280 4.350 0.011 0.000 0.267 335 T C 1.674 176.382 174.700 0.013 0.000 1.039 335 T CA 1.177 63.294 62.100 0.030 0.000 1.142 335 T CB -0.019 68.862 68.868 0.021 0.000 0.866 335 T HN 0.234 nan 8.240 nan 0.000 0.444 336 K N 0.787 121.196 120.400 0.015 0.000 2.057 336 K HA 0.031 4.358 4.320 0.011 0.000 0.207 336 K C 2.250 178.847 176.600 -0.006 0.000 1.049 336 K CA 0.771 57.061 56.287 0.005 0.000 0.931 336 K CB -0.713 31.793 32.500 0.009 0.000 0.714 336 K HN 0.230 nan 8.250 nan 0.000 0.440 337 L N 1.384 122.609 121.223 0.005 0.000 2.093 337 L HA -0.101 4.246 4.340 0.011 0.000 0.208 337 L C 2.168 178.977 176.870 -0.102 0.000 1.085 337 L CA 1.251 56.075 54.840 -0.026 0.000 0.755 337 L CB -0.382 41.693 42.059 0.027 0.000 0.904 337 L HN 0.051 nan 8.230 nan 0.000 0.435 338 L N -0.796 120.366 121.223 -0.101 0.000 2.046 338 L HA -0.218 4.129 4.340 0.011 0.000 0.208 338 L C 2.547 179.343 176.870 -0.124 0.000 1.077 338 L CA 1.723 56.463 54.840 -0.166 0.000 0.747 338 L CB -0.484 41.517 42.059 -0.096 0.000 0.896 338 L HN 0.395 nan 8.230 nan 0.000 0.432 339 E N 0.104 120.260 120.200 -0.075 0.000 2.046 339 E HA -0.201 4.156 4.350 0.011 0.000 0.190 339 E C 1.993 178.566 176.600 -0.045 0.000 0.982 339 E CA 1.110 57.472 56.400 -0.063 0.000 0.800 339 E CB 0.157 29.833 29.700 -0.039 0.000 0.756 339 E HN 0.491 nan 8.360 nan 0.000 0.449 340 E N 0.145 120.326 120.200 -0.031 0.000 2.076 340 E HA -0.120 4.236 4.350 0.011 0.000 0.190 340 E C 2.023 178.629 176.600 0.011 0.000 0.979 340 E CA 0.816 57.212 56.400 -0.007 0.000 0.807 340 E CB 0.085 29.783 29.700 -0.002 0.000 0.761 340 E HN 0.061 nan 8.360 nan 0.000 0.454 341 K N 0.100 120.493 120.400 -0.012 0.000 2.190 341 K HA 0.021 4.347 4.320 0.011 0.000 0.202 341 K C 2.043 178.691 176.600 0.080 0.000 1.045 341 K CA 0.816 57.123 56.287 0.033 0.000 0.976 341 K CB 0.191 32.654 32.500 -0.062 0.000 0.849 341 K HN 0.109 nan 8.250 nan 0.000 0.468 342 G N 0.585 109.331 108.800 -0.090 0.000 2.712 342 G HA2 -0.082 3.885 3.960 0.011 0.000 0.212 342 G HA3 -0.082 3.885 3.960 0.011 0.000 0.212 342 G C -0.131 174.609 174.900 -0.267 0.000 1.142 342 G CA -0.090 44.878 45.100 -0.219 0.000 0.789 342 G HN 0.187 nan 8.290 nan 0.000 0.535 343 K N -0.822 119.500 120.400 -0.130 0.000 3.148 343 K HA -0.196 4.130 4.320 0.011 0.000 0.267 343 K C -0.394 176.116 176.600 -0.150 0.000 0.996 343 K CA 0.591 56.818 56.287 -0.100 0.000 0.737 343 K CB -1.770 30.710 32.500 -0.033 0.000 1.308 343 K HN 0.571 nan 8.250 nan 0.000 0.470 344 I N -0.450 120.023 120.570 -0.162 0.000 2.827 344 I HA 0.451 4.627 4.170 0.011 0.000 0.298 344 I C -0.934 175.092 176.117 -0.152 0.000 1.235 344 I CA -1.162 60.038 61.300 -0.167 0.000 1.021 344 I CB 1.725 39.630 38.000 -0.158 0.000 1.259 344 I HN 0.125 nan 8.210 nan 0.000 0.427 345 I N 7.589 128.049 120.570 -0.183 0.000 2.418 345 I HA 0.459 4.635 4.170 0.011 0.000 0.287 345 I C -0.353 175.770 176.117 0.010 0.000 1.008 345 I CA -0.776 60.453 61.300 -0.119 0.000 1.104 345 I CB 1.756 39.619 38.000 -0.228 0.000 1.264 345 I HN 0.346 nan 8.210 nan 0.000 0.438 346 V N 2.160 122.107 119.914 0.055 0.000 3.166 346 V HA 0.595 4.722 4.120 0.011 0.000 0.317 346 V C -0.304 175.841 176.094 0.085 0.000 1.136 346 V CA -0.829 61.543 62.300 0.119 0.000 1.035 346 V CB 1.872 33.751 31.823 0.092 0.000 1.110 346 V HN 0.747 nan 8.190 nan 0.000 0.450 347 E N 3.376 123.587 120.200 0.019 0.000 2.180 347 E HA 0.425 4.782 4.350 0.011 0.000 0.283 347 E C -2.501 174.006 176.600 -0.156 0.000 1.061 347 E CA -2.064 54.188 56.400 -0.248 0.000 0.861 347 E CB 0.896 29.930 29.700 -1.109 0.000 1.056 347 E HN 0.702 nan 8.360 nan 0.000 0.407 348 P HA 0.143 nan 4.420 nan 0.000 0.280 348 P C 0.379 177.722 177.300 0.072 0.000 1.244 348 P CA -0.243 62.856 63.100 -0.002 0.000 0.784 348 P CB 1.658 33.376 31.700 0.030 0.000 0.913 349 G N 2.537 111.354 108.800 0.029 0.000 2.650 349 G HA2 -0.154 3.813 3.960 0.011 0.000 0.214 349 G HA3 -0.154 3.813 3.960 0.011 0.000 0.214 349 G C 1.153 176.258 174.900 0.343 0.000 1.136 349 G CA 0.228 45.435 45.100 0.178 0.000 0.789 349 G HN 0.389 nan 8.290 nan 0.000 0.536 350 E N 1.082 121.400 120.200 0.197 0.000 2.160 350 E HA -0.124 4.233 4.350 0.011 0.000 0.195 350 E C 2.446 179.141 176.600 0.158 0.000 0.991 350 E CA 1.232 57.722 56.400 0.151 0.000 0.810 350 E CB -0.077 29.667 29.700 0.072 0.000 0.742 350 E HN 0.684 nan 8.360 nan 0.000 0.466 351 K N -0.438 120.068 120.400 0.177 0.000 2.439 351 K HA -0.110 4.217 4.320 0.011 0.000 0.197 351 K C 0.909 177.562 176.600 0.087 0.000 1.041 351 K CA 0.980 57.304 56.287 0.061 0.000 0.970 351 K CB -0.175 32.309 32.500 -0.026 0.000 0.773 351 K HN 0.242 nan 8.250 nan 0.000 0.479 352 Y N 1.635 122.027 120.300 0.153 0.000 2.490 352 Y HA 0.095 4.651 4.550 0.011 0.000 0.281 352 Y C 1.423 177.534 175.900 0.351 0.000 1.174 352 Y CA 0.309 58.555 58.100 0.243 0.000 1.295 352 Y CB 0.388 38.920 38.460 0.120 0.000 1.062 352 Y HN 0.424 nan 8.280 nan 0.000 0.522 353 G N 0.521 109.488 108.800 0.280 0.000 2.568 353 G HA2 -0.270 3.696 3.960 0.011 0.000 0.222 353 G HA3 -0.270 3.696 3.960 0.011 0.000 0.222 353 G C -0.656 174.335 174.900 0.151 0.000 1.321 353 G CA -0.727 44.433 45.100 0.100 0.000 0.893 353 G HN 0.075 nan 8.290 nan 0.000 0.569 354 L N 1.631 122.924 121.223 0.116 0.000 2.534 354 L HA 0.363 4.710 4.340 0.011 0.000 0.271 354 L C 1.858 178.802 176.870 0.123 0.000 1.178 354 L CA 1.606 56.501 54.840 0.092 0.000 0.907 354 L CB 0.104 42.195 42.059 0.055 0.000 1.164 354 L HN 2.351 nan 8.230 nan 0.000 0.482 355 G N 2.425 111.300 108.800 0.125 0.000 2.232 355 G HA2 -0.235 3.731 3.960 0.011 0.000 0.226 355 G HA3 -0.235 3.731 3.960 0.011 0.000 0.226 355 G C 0.853 175.836 174.900 0.140 0.000 0.996 355 G CA 0.059 45.247 45.100 0.146 0.000 0.626 355 G HN 0.873 nan 8.290 nan 0.000 0.509 356 G N 0.152 109.089 108.800 0.228 0.000 2.939 356 G HA2 0.428 4.394 3.960 0.011 0.000 0.210 356 G HA3 0.428 4.394 3.960 0.011 0.000 0.210 356 G C 0.440 175.465 174.900 0.209 0.000 1.160 356 G CA 0.667 45.967 45.100 0.334 0.000 0.770 356 G HN 0.530 nan 8.290 nan 0.000 0.543 357 E N 0.969 121.279 120.200 0.184 0.000 2.452 357 E HA 0.245 4.602 4.350 0.011 0.000 0.261 357 E C 0.458 177.154 176.600 0.160 0.000 0.987 357 E CA 0.157 56.638 56.400 0.135 0.000 0.926 357 E CB 0.191 29.945 29.700 0.090 0.000 0.934 357 E HN 0.418 nan 8.360 nan 0.000 0.452 358 E N 0.303 120.521 120.200 0.030 0.000 2.660 358 E HA -0.288 4.069 4.350 0.011 0.000 0.260 358 E C -0.600 175.845 176.600 -0.259 0.000 1.122 358 E CA 0.541 56.883 56.400 -0.097 0.000 0.755 358 E CB -1.305 28.321 29.700 -0.124 0.000 1.345 358 E HN 0.489 nan 8.360 nan 0.000 0.421 359 H N -0.674 118.198 119.070 -0.330 0.000 2.651 359 H HA 0.718 5.281 4.556 0.011 0.000 0.353 359 H C 0.482 175.487 175.328 -0.539 0.000 1.178 359 H CA -0.339 55.334 56.048 -0.625 0.000 1.224 359 H CB 1.201 30.188 29.762 -1.291 0.000 1.702 359 H HN 0.201 nan 8.280 nan 0.000 0.550 360 I N -1.514 118.799 120.570 -0.429 0.000 2.934 360 I HA 0.828 5.005 4.170 0.011 0.000 0.306 360 I C -0.312 175.681 176.117 -0.206 0.000 1.110 360 I CA -1.189 59.962 61.300 -0.248 0.000 1.019 360 I CB 2.527 40.476 38.000 -0.086 0.000 1.227 360 I HN 0.644 nan 8.210 nan 0.000 0.434 361 G N 4.251 112.977 108.800 -0.124 0.000 2.452 361 G HA2 0.734 4.700 3.960 0.011 0.000 0.324 361 G HA3 0.734 4.700 3.960 0.011 0.000 0.324 361 G C -0.868 174.347 174.900 0.526 0.000 1.214 361 G CA -0.870 44.278 45.100 0.080 0.000 0.947 361 G HN 0.922 nan 8.290 nan 0.000 0.478 362 I N -0.665 120.357 120.570 0.754 0.000 2.785 362 I HA 0.577 4.753 4.170 0.011 0.000 0.302 362 I C -1.021 175.298 176.117 0.335 0.000 1.069 362 I CA -1.366 60.312 61.300 0.629 0.000 1.045 362 I CB 2.613 40.794 38.000 0.302 0.000 1.236 362 I HN 0.311 nan 8.210 nan 0.000 0.429 363 N N 4.792 123.505 118.700 0.021 0.000 2.422 363 N HA 0.343 5.089 4.740 0.011 0.000 0.264 363 N C 0.178 175.689 175.510 0.001 0.000 1.063 363 N CA -0.575 52.361 53.050 -0.191 0.000 0.959 363 N CB 1.237 39.522 38.487 -0.337 0.000 1.087 363 N HN 0.848 nan 8.380 nan 0.000 0.483 364 I N 0.121 120.746 120.570 0.092 0.000 3.928 364 I HA 0.441 4.618 4.170 0.011 0.000 0.335 364 I C 0.969 177.160 176.117 0.123 0.000 1.325 364 I CA -0.589 60.788 61.300 0.127 0.000 1.107 364 I CB 0.294 38.404 38.000 0.185 0.000 1.014 364 I HN 0.388 nan 8.210 nan 0.000 0.400 365 G N 2.848 111.659 108.800 0.018 0.000 3.458 365 G HA2 0.411 4.377 3.960 0.011 0.000 0.256 365 G HA3 0.411 4.377 3.960 0.011 0.000 0.256 365 G C 0.014 174.484 174.900 -0.716 0.000 0.938 365 G CA 0.016 44.988 45.100 -0.213 0.000 1.890 365 G HN 0.640 nan 8.290 nan 0.000 0.639 366 C N -1.840 117.170 119.300 -0.482 0.000 3.291 366 C HA 0.797 5.263 4.460 0.011 0.000 0.316 366 C C -2.955 172.032 174.990 -0.006 0.000 1.391 366 C CA -2.489 56.179 59.018 -0.583 0.000 1.394 366 C CB 1.817 29.399 27.740 -0.264 0.000 1.744 366 C HN 0.245 nan 8.230 nan 0.000 0.461 367 P HA 0.182 nan 4.420 nan 0.000 0.266 367 P C 0.697 178.142 177.300 0.242 0.000 1.193 367 P CA 0.269 63.561 63.100 0.320 0.000 0.770 367 P CB 0.523 32.315 31.700 0.153 0.000 0.836 368 R N 3.411 124.065 120.500 0.257 0.000 2.103 368 R HA -0.199 4.148 4.340 0.011 0.000 0.242 368 R C 2.019 178.285 176.300 -0.057 0.000 1.142 368 R CA 2.655 58.731 56.100 -0.040 0.000 0.960 368 R CB -1.455 28.719 30.300 -0.210 0.000 0.858 368 R HN 0.561 nan 8.270 nan 0.000 0.439 369 S N -0.963 114.739 115.700 0.003 0.000 2.382 369 S HA -0.109 4.368 4.470 0.011 0.000 0.228 369 S C 2.058 176.668 174.600 0.018 0.000 1.027 369 S CA 1.356 59.558 58.200 0.004 0.000 0.991 369 S CB -0.694 62.518 63.200 0.021 0.000 0.823 369 S HN 0.128 nan 8.310 nan 0.000 0.469 370 V N 1.650 121.579 119.914 0.026 0.000 2.358 370 V HA -0.069 4.058 4.120 0.011 0.000 0.246 370 V C 2.502 178.609 176.094 0.022 0.000 1.047 370 V CA 1.682 63.992 62.300 0.018 0.000 1.035 370 V CB -0.853 30.969 31.823 -0.000 0.000 0.658 370 V HN 0.485 nan 8.190 nan 0.000 0.452 371 L N 0.326 121.570 121.223 0.036 0.000 2.056 371 L HA -0.138 4.209 4.340 0.011 0.000 0.207 371 L C 2.341 179.256 176.870 0.075 0.000 1.078 371 L CA 2.122 57.002 54.840 0.067 0.000 0.749 371 L CB -0.748 41.378 42.059 0.112 0.000 0.901 371 L HN 0.404 nan 8.230 nan 0.000 0.433 372 E N -0.839 119.413 120.200 0.087 0.000 2.077 372 E HA -0.293 4.063 4.350 0.011 0.000 0.193 372 E C 2.049 178.648 176.600 -0.002 0.000 0.989 372 E CA 1.256 57.713 56.400 0.096 0.000 0.800 372 E CB 0.020 29.784 29.700 0.107 0.000 0.746 372 E HN 0.528 nan 8.360 nan 0.000 0.452 373 E N 0.604 120.813 120.200 0.015 0.000 2.047 373 E HA -0.154 4.203 4.350 0.011 0.000 0.191 373 E C 1.864 178.442 176.600 -0.037 0.000 0.987 373 E CA 1.189 57.597 56.400 0.014 0.000 0.799 373 E CB -0.241 29.477 29.700 0.030 0.000 0.752 373 E HN 0.336 nan 8.360 nan 0.000 0.449 374 I N 0.164 120.713 120.570 -0.036 0.000 2.118 374 I HA -0.320 3.857 4.170 0.011 0.000 0.241 374 I C 2.356 178.421 176.117 -0.086 0.000 1.070 374 I CA 1.145 62.416 61.300 -0.049 0.000 1.327 374 I CB -0.310 37.689 38.000 -0.000 0.000 1.034 374 I HN 0.157 nan 8.210 nan 0.000 0.405 375 L N 0.191 121.327 121.223 -0.146 0.000 2.046 375 L HA -0.240 4.106 4.340 0.011 0.000 0.208 375 L C 2.333 179.089 176.870 -0.190 0.000 1.077 375 L CA 1.422 56.088 54.840 -0.290 0.000 0.747 375 L CB -0.705 40.887 42.059 -0.778 0.000 0.896 375 L HN 0.315 nan 8.230 nan 0.000 0.432 376 N N -0.009 118.614 118.700 -0.129 0.000 2.149 376 N HA -0.180 4.567 4.740 0.011 0.000 0.188 376 N C 1.954 177.480 175.510 0.026 0.000 1.019 376 N CA 1.224 54.316 53.050 0.070 0.000 0.857 376 N CB 0.076 38.642 38.487 0.132 0.000 0.997 376 N HN 0.105 nan 8.380 nan 0.000 0.426 377 R N 0.181 120.585 120.500 -0.160 0.000 2.066 377 R HA -0.030 4.316 4.340 0.011 0.000 0.232 377 R C 2.258 178.423 176.300 -0.226 0.000 1.131 377 R CA 0.744 56.614 56.100 -0.382 0.000 0.955 377 R CB -0.963 29.086 30.300 -0.419 0.000 0.851 377 R HN 0.354 nan 8.270 nan 0.000 0.432 378 L N 0.406 121.547 121.223 -0.136 0.000 2.012 378 L HA -0.160 4.186 4.340 0.011 0.000 0.210 378 L C 2.943 179.789 176.870 -0.040 0.000 1.073 378 L CA 1.426 56.197 54.840 -0.115 0.000 0.748 378 L CB -0.556 41.535 42.059 0.054 0.000 0.891 378 L HN 0.188 nan 8.230 nan 0.000 0.431 379 R N -0.376 120.196 120.500 0.121 0.000 2.096 379 R HA -0.284 4.063 4.340 0.011 0.000 0.240 379 R C 2.439 178.814 176.300 0.125 0.000 1.139 379 R CA 2.334 58.553 56.100 0.198 0.000 0.952 379 R CB -0.432 30.054 30.300 0.309 0.000 0.854 379 R HN 0.399 nan 8.270 nan 0.000 0.436 380 H N -0.155 118.924 119.070 0.015 0.000 2.389 380 H HA -0.017 4.545 4.556 0.011 0.000 0.299 380 H C 1.712 176.991 175.328 -0.083 0.000 1.081 380 H CA 2.328 58.395 56.048 0.030 0.000 1.345 380 H CB -0.226 29.633 29.762 0.161 0.000 1.393 380 H HN 0.180 nan 8.280 nan 0.000 0.520 381 T N -0.109 114.252 114.554 -0.321 0.000 2.684 381 T HA -0.149 4.208 4.350 0.011 0.000 0.267 381 T C 0.797 175.191 174.700 -0.509 0.000 1.036 381 T CA 1.594 63.341 62.100 -0.588 0.000 1.148 381 T CB -0.282 67.971 68.868 -1.026 0.000 0.863 381 T HN 0.268 nan 8.240 nan 0.000 0.436 382 F N 1.693 121.604 119.950 -0.065 0.000 2.664 382 F HA 0.360 4.893 4.527 0.011 0.000 0.303 382 F C 1.528 177.297 175.800 -0.051 0.000 1.092 382 F CA -1.139 56.828 58.000 -0.055 0.000 1.305 382 F CB -0.779 38.199 39.000 -0.038 0.000 1.054 382 F HN 0.057 nan 8.300 nan 0.000 0.565 383 S N 0.000 115.723 115.700 0.039 0.000 2.498 383 S HA 0.000 4.477 4.470 0.011 0.000 0.327 383 S CA 0.000 58.211 58.200 0.018 0.000 1.107 383 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517