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 2wvs_1_B DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYQRRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.603 176.600 0.004 0.000 1.382 35 E CA 0.000 56.404 56.400 0.008 0.000 0.976 35 E CB 0.000 29.705 29.700 0.008 0.000 0.812 36 I N 3.125 123.698 120.570 0.006 0.000 3.275 36 I HA -0.171 4.004 4.170 0.008 0.000 0.345 36 I C -1.997 174.117 176.117 -0.004 0.000 1.202 36 I CA 0.045 61.347 61.300 0.004 0.000 1.483 36 I CB -0.153 37.853 38.000 0.010 0.000 1.293 36 I HN 0.198 nan 8.210 nan 0.000 0.508 37 P HA 0.436 nan 4.420 nan 0.000 0.276 37 P C -0.939 176.340 177.300 -0.035 0.000 1.230 37 P CA -0.167 62.918 63.100 -0.025 0.000 0.776 37 P CB 0.751 32.435 31.700 -0.026 0.000 0.888 38 L N 2.675 123.862 121.223 -0.059 0.000 2.472 38 L HA 0.376 4.721 4.340 0.008 0.000 0.260 38 L C 0.893 177.658 176.870 -0.175 0.000 0.963 38 L CA -0.599 54.189 54.840 -0.086 0.000 0.829 38 L CB 2.478 44.515 42.059 -0.038 0.000 1.348 38 L HN 0.214 nan 8.230 nan 0.000 0.408 39 K N 0.968 121.153 120.400 -0.359 0.000 2.323 39 K HA 0.132 4.456 4.320 0.008 0.000 0.197 39 K C -0.034 176.186 176.600 -0.633 0.000 1.043 39 K CA 0.861 56.797 56.287 -0.585 0.000 0.997 39 K CB 0.355 32.336 32.500 -0.866 0.000 0.807 39 K HN 0.415 nan 8.250 nan 0.000 0.497 40 Y N 0.028 120.340 120.300 0.020 0.000 2.720 40 Y HA 0.351 4.905 4.550 0.008 0.000 0.268 40 Y C 0.924 176.809 175.900 -0.026 0.000 1.142 40 Y CA -1.073 57.030 58.100 0.004 0.000 1.193 40 Y CB 0.261 38.744 38.460 0.038 0.000 1.176 40 Y HN -0.054 nan 8.280 nan 0.000 0.542 41 G N 0.460 109.282 108.800 0.035 0.000 2.574 41 G HA2 0.549 4.514 3.960 0.008 0.000 0.248 41 G HA3 0.549 4.514 3.960 0.008 0.000 0.248 41 G C -0.081 174.808 174.900 -0.018 0.000 1.422 41 G CA -0.386 44.720 45.100 0.010 0.000 1.051 41 G HN 0.365 nan 8.290 nan 0.000 0.560 42 A N -1.341 121.463 122.820 -0.027 0.000 2.520 42 A HA 0.447 4.771 4.320 0.008 0.000 0.235 42 A C 1.414 178.978 177.584 -0.034 0.000 1.065 42 A CA 1.094 53.106 52.037 -0.041 0.000 0.764 42 A CB 0.071 19.055 19.000 -0.027 0.000 1.002 42 A HN 1.128 nan 8.150 nan 0.000 0.502 43 T N -0.315 114.213 114.554 -0.042 0.000 3.205 43 T HA 0.095 4.450 4.350 0.008 0.000 0.238 43 T C 0.684 175.372 174.700 -0.020 0.000 0.974 43 T CA 0.080 62.160 62.100 -0.034 0.000 1.246 43 T CB -0.555 68.284 68.868 -0.049 0.000 1.007 43 T HN 0.541 nan 8.240 nan 0.000 0.414 44 N N 2.361 121.049 118.700 -0.020 0.000 2.353 44 N HA 0.151 4.895 4.740 0.008 0.000 0.248 44 N C 0.829 176.354 175.510 0.025 0.000 1.240 44 N CA 0.184 53.237 53.050 0.004 0.000 0.862 44 N CB 1.211 39.704 38.487 0.011 0.000 1.086 44 N HN 0.508 nan 8.380 nan 0.000 0.453 45 E N 1.051 121.274 120.200 0.039 0.000 2.011 45 E HA 0.098 4.452 4.350 0.008 0.000 0.191 45 E C 1.128 177.780 176.600 0.087 0.000 0.979 45 E CA 1.227 57.660 56.400 0.055 0.000 0.822 45 E CB -0.178 29.551 29.700 0.049 0.000 0.782 45 E HN 0.694 nan 8.360 nan 0.000 0.459 46 G N -0.645 108.214 108.800 0.098 0.000 3.247 46 G HA2 0.325 4.289 3.960 0.008 0.000 0.163 46 G HA3 0.325 4.289 3.960 0.008 0.000 0.163 46 G C -0.917 174.070 174.900 0.145 0.000 1.206 46 G CA -0.616 44.569 45.100 0.142 0.000 0.918 46 G HN 0.030 nan 8.290 nan 0.000 0.625 47 K N 0.901 121.395 120.400 0.156 0.000 2.350 47 K HA 0.271 4.596 4.320 0.008 0.000 0.279 47 K C 0.120 176.778 176.600 0.097 0.000 1.027 47 K CA -0.013 56.363 56.287 0.149 0.000 0.969 47 K CB 1.115 33.710 32.500 0.159 0.000 0.954 47 K HN 0.210 nan 8.250 nan 0.000 0.474 48 R N 1.882 122.426 120.500 0.073 0.000 2.590 48 R HA -0.030 4.314 4.340 0.008 0.000 0.274 48 R C 0.483 176.811 176.300 0.047 0.000 1.061 48 R CA 0.334 56.459 56.100 0.043 0.000 1.081 48 R CB 0.483 30.791 30.300 0.013 0.000 0.984 48 R HN 0.523 nan 8.270 nan 0.000 0.448 49 Q N 1.814 121.638 119.800 0.041 0.000 2.110 49 Q HA 0.038 4.383 4.340 0.008 0.000 0.232 49 Q C -0.657 175.362 176.000 0.032 0.000 0.810 49 Q CA -0.044 55.784 55.803 0.043 0.000 1.083 49 Q CB 0.684 29.451 28.738 0.049 0.000 1.193 49 Q HN 0.724 nan 8.270 nan 0.000 0.471 50 D N 0.342 120.755 120.400 0.022 0.000 2.400 50 D HA 0.021 4.666 4.640 0.008 0.000 0.238 50 D C -1.797 174.514 176.300 0.019 0.000 1.157 50 D CA -1.245 52.764 54.000 0.016 0.000 0.889 50 D CB 1.479 42.283 40.800 0.006 0.000 1.199 50 D HN -0.187 nan 8.370 nan 0.000 0.436 51 P HA -0.167 nan 4.420 nan 0.000 0.216 51 P C 1.352 178.665 177.300 0.022 0.000 1.150 51 P CA 2.102 65.214 63.100 0.020 0.000 0.843 51 P CB -0.032 31.678 31.700 0.015 0.000 0.787 52 A N -1.025 121.804 122.820 0.015 0.000 1.877 52 A HA -0.214 4.111 4.320 0.008 0.000 0.216 52 A C 2.263 179.866 177.584 0.032 0.000 1.186 52 A CA 2.172 54.219 52.037 0.017 0.000 0.620 52 A CB -1.440 17.561 19.000 0.002 0.000 0.822 52 A HN 0.113 nan 8.150 nan 0.000 0.443 53 M N -0.259 119.349 119.600 0.014 0.000 2.175 53 M HA -0.156 4.329 4.480 0.008 0.000 0.264 53 M C 2.138 178.483 176.300 0.075 0.000 1.063 53 M CA 1.655 56.961 55.300 0.011 0.000 1.119 53 M CB -0.456 32.128 32.600 -0.025 0.000 1.377 53 M HN 0.530 nan 8.290 nan 0.000 0.415 54 Q N -0.720 119.116 119.800 0.060 0.000 2.084 54 Q HA -0.239 4.106 4.340 0.008 0.000 0.202 54 Q C 2.081 178.122 176.000 0.068 0.000 0.978 54 Q CA 1.582 57.425 55.803 0.067 0.000 0.844 54 Q CB -0.276 28.492 28.738 0.051 0.000 0.898 54 Q HN 0.309 nan 8.270 nan 0.000 0.426 55 K N 0.967 121.400 120.400 0.055 0.000 2.063 55 K HA -0.179 4.145 4.320 0.008 0.000 0.208 55 K C 1.592 178.208 176.600 0.027 0.000 1.048 55 K CA 1.331 57.639 56.287 0.034 0.000 0.928 55 K CB -0.577 31.937 32.500 0.023 0.000 0.713 55 K HN 0.210 nan 8.250 nan 0.000 0.442 56 F N 0.802 120.681 119.950 -0.119 0.000 2.102 56 F HA -0.174 4.358 4.527 0.008 0.000 0.298 56 F C 2.374 178.047 175.800 -0.211 0.000 1.105 56 F CA 1.777 59.647 58.000 -0.218 0.000 1.239 56 F CB -0.204 38.654 39.000 -0.236 0.000 0.991 56 F HN 0.001 nan 8.300 nan 0.000 0.474 57 R N 0.500 121.145 120.500 0.240 0.000 2.082 57 R HA -0.192 4.153 4.340 0.008 0.000 0.234 57 R C 1.947 178.262 176.300 0.026 0.000 1.136 57 R CA 2.265 58.445 56.100 0.133 0.000 0.935 57 R CB -0.636 29.750 30.300 0.142 0.000 0.842 57 R HN 0.276 nan 8.270 nan 0.000 0.430 58 D N 0.258 120.684 120.400 0.042 0.000 2.218 58 D HA -0.131 4.514 4.640 0.008 0.000 0.204 58 D C 1.538 177.882 176.300 0.073 0.000 0.976 58 D CA 0.714 54.750 54.000 0.061 0.000 0.853 58 D CB -0.454 40.382 40.800 0.058 0.000 0.939 58 D HN 0.253 nan 8.370 nan 0.000 0.481 59 N N 0.871 119.576 118.700 0.008 0.000 2.060 59 N HA -0.205 4.540 4.740 0.008 0.000 0.195 59 N C 1.216 176.842 175.510 0.194 0.000 1.028 59 N CA 1.035 54.117 53.050 0.053 0.000 0.861 59 N CB 0.025 38.469 38.487 -0.073 0.000 1.029 59 N HN 0.103 nan 8.380 nan 0.000 0.428 60 R N -1.602 118.959 120.500 0.103 0.000 1.732 60 R HA -0.234 4.111 4.340 0.008 0.000 0.091 60 R C 0.263 176.646 176.300 0.137 0.000 0.933 60 R CA 1.308 57.467 56.100 0.098 0.000 1.938 60 R CB -1.752 28.598 30.300 0.083 0.000 0.530 60 R HN 0.386 nan 8.270 nan 0.000 0.704 61 L N 1.264 122.588 121.223 0.169 0.000 2.280 61 L HA 0.688 5.033 4.340 0.008 0.000 0.287 61 L C 0.268 177.021 176.870 -0.195 0.000 1.023 61 L CA 0.363 55.221 54.840 0.031 0.000 0.819 61 L CB 1.515 43.616 42.059 0.071 0.000 1.212 61 L HN 0.370 nan 8.230 nan 0.000 0.420 62 G N 3.264 111.752 108.800 -0.520 0.000 2.569 62 G HA2 0.828 4.793 3.960 0.008 0.000 0.300 62 G HA3 0.828 4.793 3.960 0.008 0.000 0.300 62 G C -1.726 172.878 174.900 -0.494 0.000 1.269 62 G CA -0.350 44.084 45.100 -1.110 0.000 0.959 62 G HN 0.925 nan 8.290 nan 0.000 0.478 63 A N -0.186 122.367 122.820 -0.444 0.000 2.355 63 A HA 0.813 5.138 4.320 0.008 0.000 0.324 63 A C -1.562 176.006 177.584 -0.028 0.000 1.117 63 A CA -0.668 51.336 52.037 -0.055 0.000 0.785 63 A CB 1.271 20.238 19.000 -0.055 0.000 1.254 63 A HN 0.644 nan 8.150 nan 0.000 0.453 64 F N 1.843 121.902 119.950 0.182 0.000 2.469 64 F HA 0.567 5.098 4.527 0.008 0.000 0.332 64 F C -0.418 175.610 175.800 0.380 0.000 1.103 64 F CA -0.873 57.263 58.000 0.228 0.000 0.979 64 F CB 1.387 40.579 39.000 0.320 0.000 1.137 64 F HN 0.294 nan 8.300 nan 0.000 0.463 65 I N 4.877 125.877 120.570 0.718 0.000 2.355 65 I HA 0.173 4.348 4.170 0.008 0.000 0.288 65 I C -0.804 175.664 176.117 0.584 0.000 0.999 65 I CA -0.616 61.062 61.300 0.630 0.000 1.163 65 I CB 0.962 39.297 38.000 0.558 0.000 1.316 65 I HN 0.529 nan 8.210 nan 0.000 0.454 66 H N 5.778 125.148 119.070 0.499 0.000 2.623 66 H HA 0.337 4.898 4.556 0.008 0.000 0.299 66 H C -1.204 174.534 175.328 0.684 0.000 1.052 66 H CA 0.001 56.319 56.048 0.451 0.000 1.231 66 H CB 0.758 30.700 29.762 0.301 0.000 1.389 66 H HN 0.509 nan 8.280 nan 0.000 0.469 67 W N 3.443 125.014 121.300 0.452 0.000 3.042 67 W HA 0.576 5.241 4.660 0.008 0.000 0.337 67 W C -0.568 176.007 176.519 0.093 0.000 1.086 67 W CA -0.658 56.897 57.345 0.350 0.000 1.236 67 W CB 1.618 31.325 29.460 0.411 0.000 1.381 67 W HN 0.701 nan 8.180 nan 0.000 0.472 68 G N 2.610 111.130 108.800 -0.468 0.000 2.570 68 G HA2 0.204 4.169 3.960 0.008 0.000 0.310 68 G HA3 0.204 4.169 3.960 0.008 0.000 0.310 68 G C -0.306 174.028 174.900 -0.944 0.000 1.266 68 G CA -0.681 43.944 45.100 -0.793 0.000 0.825 68 G HN 0.406 nan 8.290 nan 0.000 0.483 69 L N 0.147 120.913 121.223 -0.762 0.000 2.201 69 L HA -0.033 4.311 4.340 0.008 0.000 0.212 69 L C 2.721 179.477 176.870 -0.190 0.000 1.105 69 L CA 1.329 55.851 54.840 -0.531 0.000 0.775 69 L CB -0.601 41.102 42.059 -0.592 0.000 0.913 69 L HN 0.694 nan 8.230 nan 0.000 0.440 70 Y N -0.868 119.622 120.300 0.316 0.000 2.384 70 Y HA -0.124 4.431 4.550 0.008 0.000 0.289 70 Y C 2.444 178.561 175.900 0.363 0.000 1.152 70 Y CA 0.536 58.919 58.100 0.471 0.000 1.258 70 Y CB -1.343 37.404 38.460 0.478 0.000 0.979 70 Y HN 0.057 nan 8.280 nan 0.000 0.549 71 A N 0.861 123.887 122.820 0.344 0.000 2.125 71 A HA -0.038 4.286 4.320 0.008 0.000 0.219 71 A C 2.146 179.880 177.584 0.250 0.000 1.156 71 A CA 1.446 53.737 52.037 0.422 0.000 0.671 71 A CB -0.994 18.249 19.000 0.404 0.000 0.794 71 A HN 0.600 nan 8.150 nan 0.000 0.459 72 I N 0.322 120.972 120.570 0.135 0.000 2.188 72 I HA -0.092 4.083 4.170 0.008 0.000 0.237 72 I C -0.234 175.943 176.117 0.100 0.000 1.073 72 I CA 1.041 62.367 61.300 0.044 0.000 1.359 72 I CB -0.978 36.990 38.000 -0.052 0.000 1.083 72 I HN 0.206 nan 8.210 nan 0.000 0.412 73 P HA -0.072 nan 4.420 nan 0.000 0.223 73 P C 0.979 178.432 177.300 0.255 0.000 1.151 73 P CA 1.486 64.706 63.100 0.199 0.000 0.787 73 P CB -0.123 31.781 31.700 0.340 0.000 0.788 74 G N -0.139 108.862 108.800 0.335 0.000 2.295 74 G HA2 -0.097 3.868 3.960 0.008 0.000 0.287 74 G HA3 -0.097 3.868 3.960 0.008 0.000 0.287 74 G C 0.885 175.793 174.900 0.014 0.000 1.055 74 G CA 0.458 45.761 45.100 0.337 0.000 0.922 74 G HN 0.686 nan 8.290 nan 0.000 0.503 75 G N -1.263 107.588 108.800 0.084 0.000 2.176 75 G HA2 -0.172 3.793 3.960 0.008 0.000 0.253 75 G HA3 -0.172 3.793 3.960 0.008 0.000 0.253 75 G C 0.060 175.054 174.900 0.157 0.000 0.979 75 G CA 1.146 46.175 45.100 -0.119 0.000 0.641 75 G HN 1.668 nan 8.290 nan 0.000 0.530 76 E N -0.202 120.147 120.200 0.249 0.000 2.218 76 E HA 0.453 4.808 4.350 0.008 0.000 0.263 76 E C -0.948 175.918 176.600 0.443 0.000 0.879 76 E CA -1.273 55.326 56.400 0.333 0.000 0.762 76 E CB 0.849 30.656 29.700 0.178 0.000 1.166 76 E HN 0.271 nan 8.360 nan 0.000 0.415 77 W N 6.825 128.333 121.300 0.346 0.000 2.417 77 W HA 0.276 4.941 4.660 0.008 0.000 0.315 77 W C -0.151 176.505 176.519 0.228 0.000 1.045 77 W CA -0.650 56.866 57.345 0.285 0.000 1.221 77 W CB 0.728 30.380 29.460 0.320 0.000 1.309 77 W HN 0.837 nan 8.180 nan 0.000 0.453 78 N N 4.395 122.813 118.700 -0.469 0.000 2.686 78 N HA -0.259 4.486 4.740 0.008 0.000 0.261 78 N C 0.880 176.346 175.510 -0.074 0.000 1.001 78 N CA 1.303 54.122 53.050 -0.386 0.000 0.764 78 N CB -0.862 37.337 38.487 -0.480 0.000 0.898 78 N HN 0.985 nan 8.380 nan 0.000 0.544 79 G N 0.332 109.112 108.800 -0.032 0.000 2.212 79 G HA2 -0.353 3.611 3.960 0.008 0.000 0.266 79 G HA3 -0.353 3.611 3.960 0.008 0.000 0.266 79 G C -0.011 174.920 174.900 0.053 0.000 0.978 79 G CA 0.985 46.094 45.100 0.015 0.000 0.632 79 G HN 0.688 nan 8.290 nan 0.000 0.537 80 K N 0.743 121.211 120.400 0.113 0.000 2.339 80 K HA 0.595 4.920 4.320 0.008 0.000 0.264 80 K C 0.055 176.696 176.600 0.069 0.000 0.986 80 K CA -0.753 55.556 56.287 0.038 0.000 0.866 80 K CB 1.533 34.013 32.500 -0.034 0.000 1.103 80 K HN 0.022 nan 8.250 nan 0.000 0.441 81 V N 5.551 125.478 119.914 0.022 0.000 2.488 81 V HA 0.164 4.289 4.120 0.008 0.000 0.277 81 V C -0.616 175.507 176.094 0.048 0.000 1.046 81 V CA -0.271 62.105 62.300 0.127 0.000 0.986 81 V CB -0.054 31.852 31.823 0.138 0.000 0.989 81 V HN 0.610 nan 8.190 nan 0.000 0.475 82 Y N 2.302 122.747 120.300 0.241 0.000 2.360 82 Y HA 0.510 5.065 4.550 0.008 0.000 0.337 82 Y C 1.397 177.449 175.900 0.253 0.000 1.039 82 Y CA -0.271 57.953 58.100 0.206 0.000 1.109 82 Y CB 1.779 40.393 38.460 0.257 0.000 1.201 82 Y HN 0.663 nan 8.280 nan 0.000 0.458 83 G N 1.860 110.766 108.800 0.176 0.000 2.464 83 G HA2 0.026 3.991 3.960 0.008 0.000 0.217 83 G HA3 0.026 3.991 3.960 0.008 0.000 0.217 83 G C 0.891 175.773 174.900 -0.028 0.000 1.138 83 G CA 0.345 45.470 45.100 0.042 0.000 0.793 83 G HN 0.891 nan 8.290 nan 0.000 0.539 84 G N 0.164 108.848 108.800 -0.194 0.000 2.690 84 G HA2 0.440 4.405 3.960 0.008 0.000 0.239 84 G HA3 0.440 4.405 3.960 0.008 0.000 0.239 84 G C 0.577 175.673 174.900 0.326 0.000 1.233 84 G CA 0.168 45.058 45.100 -0.350 0.000 0.847 84 G HN 0.696 nan 8.290 nan 0.000 0.588 85 A N 0.358 123.481 122.820 0.505 0.000 2.584 85 A HA 0.430 4.755 4.320 0.008 0.000 0.239 85 A C 1.823 179.823 177.584 0.694 0.000 1.043 85 A CA 0.851 53.220 52.037 0.554 0.000 0.756 85 A CB -0.014 19.308 19.000 0.538 0.000 0.963 85 A HN 1.810 nan 8.150 nan 0.000 0.511 86 A N 2.251 125.386 122.820 0.525 0.000 1.902 86 A HA -0.139 4.186 4.320 0.008 0.000 0.217 86 A C 1.945 179.708 177.584 0.298 0.000 1.181 86 A CA 1.672 53.985 52.037 0.460 0.000 0.623 86 A CB -0.430 18.819 19.000 0.416 0.000 0.818 86 A HN 0.994 nan 8.150 nan 0.000 0.443 87 E N -1.105 119.105 120.200 0.017 0.000 2.331 87 E HA -0.230 4.125 4.350 0.008 0.000 0.199 87 E C 0.967 177.466 176.600 -0.169 0.000 1.008 87 E CA 1.023 57.090 56.400 -0.555 0.000 0.843 87 E CB -0.471 28.505 29.700 -1.208 0.000 0.761 87 E HN 0.808 nan 8.360 nan 0.000 0.507 88 W N 0.659 121.911 121.300 -0.080 0.000 3.330 88 W HA 0.271 4.936 4.660 0.008 0.000 0.348 88 W C 1.601 177.627 176.519 -0.822 0.000 1.205 88 W CA -0.572 56.589 57.345 -0.307 0.000 1.841 88 W CB -0.012 29.177 29.460 -0.451 0.000 1.084 88 W HN 0.079 nan 8.180 nan 0.000 0.665 89 L N 1.518 122.617 121.223 -0.207 0.000 2.079 89 L HA -0.203 4.142 4.340 0.008 0.000 0.210 89 L C 2.519 179.056 176.870 -0.555 0.000 1.081 89 L CA 1.950 56.682 54.840 -0.178 0.000 0.752 89 L CB -0.593 41.631 42.059 0.275 0.000 0.896 89 L HN -0.021 nan 8.230 nan 0.000 0.433 90 K N -1.200 118.586 120.400 -1.024 0.000 2.089 90 K HA -0.240 4.085 4.320 0.008 0.000 0.210 90 K C 2.296 178.356 176.600 -0.899 0.000 1.048 90 K CA 1.834 57.384 56.287 -1.228 0.000 0.926 90 K CB -0.301 31.234 32.500 -1.608 0.000 0.714 90 K HN 0.443 nan 8.250 nan 0.000 0.448 91 S N -0.068 115.054 115.700 -0.963 0.000 2.344 91 S HA -0.139 4.336 4.470 0.008 0.000 0.217 91 S C 1.639 175.989 174.600 -0.417 0.000 1.033 91 S CA 1.539 59.278 58.200 -0.769 0.000 1.017 91 S CB -0.477 62.285 63.200 -0.731 0.000 0.941 91 S HN 0.549 nan 8.310 nan 0.000 0.430 92 W N 1.323 122.491 121.300 -0.221 0.000 2.321 92 W HA -0.112 4.553 4.660 0.008 0.000 0.306 92 W C 2.408 178.658 176.519 -0.447 0.000 1.217 92 W CA 0.376 57.557 57.345 -0.273 0.000 1.257 92 W CB -0.352 28.916 29.460 -0.319 0.000 1.145 92 W HN 0.358 nan 8.180 nan 0.000 0.509 93 A N -0.018 122.547 122.820 -0.426 0.000 2.275 93 A HA 0.106 4.431 4.320 0.008 0.000 0.212 93 A C 0.917 178.348 177.584 -0.256 0.000 1.201 93 A CA 0.068 51.891 52.037 -0.356 0.000 0.843 93 A CB -0.314 18.417 19.000 -0.448 0.000 0.873 93 A HN 0.179 nan 8.150 nan 0.000 0.492 94 K N -0.384 119.845 120.400 -0.284 0.000 3.148 94 K HA -0.125 4.200 4.320 0.008 0.000 0.267 94 K C -0.509 175.926 176.600 -0.275 0.000 0.996 94 K CA 0.725 56.862 56.287 -0.250 0.000 0.737 94 K CB -2.559 29.872 32.500 -0.115 0.000 1.308 94 K HN 0.297 nan 8.250 nan 0.000 0.470 95 V N 1.355 121.022 119.914 -0.411 0.000 2.461 95 V HA 0.155 4.279 4.120 0.008 0.000 0.275 95 V C -1.579 174.376 176.094 -0.232 0.000 1.047 95 V CA -1.478 60.607 62.300 -0.358 0.000 0.955 95 V CB 0.908 32.407 31.823 -0.540 0.000 0.988 95 V HN 0.130 nan 8.190 nan 0.000 0.471 96 P HA 0.163 nan 4.420 nan 0.000 0.269 96 P C 0.707 177.992 177.300 -0.024 0.000 1.209 96 P CA -0.062 62.993 63.100 -0.074 0.000 0.776 96 P CB 0.808 32.496 31.700 -0.019 0.000 0.876 97 A N 2.533 125.331 122.820 -0.036 0.000 1.927 97 A HA -0.268 4.057 4.320 0.008 0.000 0.220 97 A C 1.754 179.353 177.584 0.025 0.000 1.185 97 A CA 2.247 54.280 52.037 -0.007 0.000 0.639 97 A CB -1.394 17.581 19.000 -0.041 0.000 0.820 97 A HN 0.488 nan 8.150 nan 0.000 0.451 98 D N -0.850 119.571 120.400 0.035 0.000 2.117 98 D HA -0.090 4.555 4.640 0.008 0.000 0.198 98 D C 2.075 178.423 176.300 0.081 0.000 0.982 98 D CA 1.080 55.117 54.000 0.062 0.000 0.828 98 D CB -0.159 40.683 40.800 0.070 0.000 0.967 98 D HN 0.363 nan 8.370 nan 0.000 0.464 99 E N -0.107 120.150 120.200 0.096 0.000 2.028 99 E HA -0.137 4.217 4.350 0.008 0.000 0.191 99 E C 1.967 178.657 176.600 0.150 0.000 0.988 99 E CA 0.445 56.928 56.400 0.138 0.000 0.799 99 E CB -0.471 29.335 29.700 0.178 0.000 0.755 99 E HN 0.461 nan 8.360 nan 0.000 0.447 100 W N 1.305 122.575 121.300 -0.049 0.000 2.321 100 W HA -0.198 4.467 4.660 0.008 0.000 0.306 100 W C 1.751 178.246 176.519 -0.040 0.000 1.217 100 W CA 1.081 58.381 57.345 -0.076 0.000 1.257 100 W CB -0.347 29.017 29.460 -0.160 0.000 1.145 100 W HN 0.042 nan 8.180 nan 0.000 0.509 101 L N 0.876 122.118 121.223 0.032 0.000 2.362 101 L HA -0.172 4.173 4.340 0.008 0.000 0.219 101 L C 2.411 179.237 176.870 -0.072 0.000 1.134 101 L CA 1.004 55.806 54.840 -0.063 0.000 0.807 101 L CB -0.636 41.350 42.059 -0.121 0.000 0.927 101 L HN -0.142 nan 8.230 nan 0.000 0.447 102 K N 0.244 120.620 120.400 -0.039 0.000 2.280 102 K HA -0.138 4.187 4.320 0.008 0.000 0.202 102 K C 1.984 178.522 176.600 -0.103 0.000 1.047 102 K CA 0.924 57.193 56.287 -0.030 0.000 0.942 102 K CB -0.214 32.292 32.500 0.010 0.000 0.739 102 K HN 0.318 nan 8.250 nan 0.000 0.457 103 L N 0.677 121.771 121.223 -0.214 0.000 2.197 103 L HA -0.246 4.099 4.340 0.008 0.000 0.215 103 L C 2.412 179.134 176.870 -0.247 0.000 1.095 103 L CA 1.164 55.834 54.840 -0.283 0.000 0.764 103 L CB -0.479 41.269 42.059 -0.518 0.000 0.897 103 L HN 0.283 nan 8.230 nan 0.000 0.436 104 M N -0.507 118.929 119.600 -0.274 0.000 2.143 104 M HA -0.284 4.201 4.480 0.008 0.000 0.258 104 M C 1.518 177.787 176.300 -0.052 0.000 1.071 104 M CA 1.700 56.867 55.300 -0.223 0.000 1.088 104 M CB -0.499 32.026 32.600 -0.125 0.000 1.360 104 M HN 0.231 nan 8.290 nan 0.000 0.404 105 D N -0.240 120.137 120.400 -0.039 0.000 2.350 105 D HA -0.125 4.519 4.640 0.008 0.000 0.216 105 D C 1.492 177.790 176.300 -0.005 0.000 0.968 105 D CA 1.039 55.035 54.000 -0.006 0.000 0.894 105 D CB -0.160 40.633 40.800 -0.011 0.000 0.909 105 D HN 0.548 nan 8.370 nan 0.000 0.520 106 Q N -1.055 118.730 119.800 -0.025 0.000 2.282 106 Q HA 0.030 4.375 4.340 0.008 0.000 0.206 106 Q C 0.271 176.258 176.000 -0.022 0.000 0.878 106 Q CA -0.378 55.404 55.803 -0.036 0.000 0.944 106 Q CB 0.702 29.396 28.738 -0.072 0.000 1.100 106 Q HN 0.320 nan 8.270 nan 0.000 0.509 107 W N 2.166 123.349 121.300 -0.196 0.000 2.585 107 W HA 0.222 4.887 4.660 0.008 0.000 0.337 107 W C -0.686 175.754 176.519 -0.132 0.000 1.226 107 W CA 0.276 57.475 57.345 -0.243 0.000 1.463 107 W CB 0.223 29.476 29.460 -0.345 0.000 1.458 107 W HN 0.022 nan 8.180 nan 0.000 0.458 108 N N 7.359 125.744 118.700 -0.525 0.000 2.732 108 N HA 0.172 4.917 4.740 0.008 0.000 0.230 108 N C -2.872 172.385 175.510 -0.421 0.000 1.487 108 N CA -1.054 51.824 53.050 -0.287 0.000 0.765 108 N CB 0.876 39.336 38.487 -0.046 0.000 1.384 108 N HN 0.026 nan 8.380 nan 0.000 0.530 109 P HA 0.161 nan 4.420 nan 0.000 0.252 109 P C 0.842 177.992 177.300 -0.250 0.000 1.727 109 P CA -0.145 62.602 63.100 -0.588 0.000 1.134 109 P CB 0.056 31.358 31.700 -0.663 0.000 1.876 110 T N -0.592 113.944 114.554 -0.030 0.000 3.007 110 T HA -0.076 4.278 4.350 0.008 0.000 0.270 110 T C 1.315 176.082 174.700 0.112 0.000 1.107 110 T CA 0.803 62.979 62.100 0.127 0.000 1.118 110 T CB -0.336 68.580 68.868 0.080 0.000 0.889 110 T HN 0.121 nan 8.240 nan 0.000 0.506 111 K N 0.400 120.843 120.400 0.070 0.000 2.365 111 K HA 0.193 4.518 4.320 0.008 0.000 0.197 111 K C 0.528 177.206 176.600 0.129 0.000 1.042 111 K CA -0.362 55.976 56.287 0.085 0.000 0.987 111 K CB -0.399 32.137 32.500 0.061 0.000 0.779 111 K HN 0.482 nan 8.250 nan 0.000 0.484 112 F N 3.408 123.336 119.950 -0.036 0.000 2.623 112 F HA -0.120 4.412 4.527 0.008 0.000 0.386 112 F C 0.016 175.749 175.800 -0.112 0.000 1.068 112 F CA 0.177 58.093 58.000 -0.139 0.000 1.265 112 F CB 0.322 39.190 39.000 -0.220 0.000 1.026 112 F HN -0.030 nan 8.300 nan 0.000 0.568 113 D N 4.911 124.719 120.400 -0.987 0.000 2.354 113 D HA 0.307 4.952 4.640 0.008 0.000 0.230 113 D C 0.238 175.960 176.300 -0.963 0.000 1.361 113 D CA 0.113 53.655 54.000 -0.763 0.000 0.992 113 D CB 1.240 41.882 40.800 -0.262 0.000 1.409 113 D HN 0.635 nan 8.370 nan 0.000 0.573 114 A N 4.221 126.373 122.820 -1.113 0.000 1.933 114 A HA -0.174 4.150 4.320 0.008 0.000 0.218 114 A C 1.864 179.205 177.584 -0.406 0.000 1.175 114 A CA 1.335 52.876 52.037 -0.826 0.000 0.628 114 A CB -0.189 18.509 19.000 -0.504 0.000 0.814 114 A HN 0.583 nan 8.150 nan 0.000 0.444 115 K N -0.130 120.101 120.400 -0.282 0.000 2.097 115 K HA -0.136 4.189 4.320 0.008 0.000 0.206 115 K C 2.017 178.568 176.600 -0.082 0.000 1.049 115 K CA 1.567 57.764 56.287 -0.150 0.000 0.933 115 K CB -0.132 32.304 32.500 -0.107 0.000 0.717 115 K HN 0.450 nan 8.250 nan 0.000 0.442 116 K N -0.301 120.066 120.400 -0.056 0.000 2.031 116 K HA -0.127 4.198 4.320 0.008 0.000 0.205 116 K C 1.943 178.637 176.600 0.157 0.000 1.049 116 K CA 1.231 57.550 56.287 0.054 0.000 0.939 116 K CB -0.130 32.425 32.500 0.093 0.000 0.717 116 K HN 0.161 nan 8.250 nan 0.000 0.438 117 W N 1.204 122.423 121.300 -0.135 0.000 2.318 117 W HA -0.175 4.490 4.660 0.008 0.000 0.313 117 W C 2.502 178.991 176.519 -0.050 0.000 1.221 117 W CA 1.325 58.642 57.345 -0.047 0.000 1.266 117 W CB -1.053 28.392 29.460 -0.025 0.000 1.150 117 W HN 0.150 nan 8.180 nan 0.000 0.496 118 A N -0.186 122.666 122.820 0.053 0.000 1.930 118 A HA -0.166 4.159 4.320 0.008 0.000 0.217 118 A C 2.115 179.756 177.584 0.094 0.000 1.175 118 A CA 1.529 53.624 52.037 0.097 0.000 0.627 118 A CB -0.512 18.444 19.000 -0.074 0.000 0.815 118 A HN 0.102 nan 8.150 nan 0.000 0.443 119 K N -0.850 119.566 120.400 0.027 0.000 2.057 119 K HA -0.099 4.226 4.320 0.008 0.000 0.206 119 K C 2.097 178.678 176.600 -0.032 0.000 1.050 119 K CA 1.409 57.695 56.287 -0.001 0.000 0.935 119 K CB -0.456 32.037 32.500 -0.013 0.000 0.715 119 K HN 0.648 nan 8.250 nan 0.000 0.439 120 M N 0.601 120.156 119.600 -0.075 0.000 2.073 120 M HA -0.230 4.255 4.480 0.008 0.000 0.258 120 M C 2.145 178.338 176.300 -0.179 0.000 1.070 120 M CA 2.092 57.278 55.300 -0.190 0.000 1.103 120 M CB -0.225 32.133 32.600 -0.402 0.000 1.321 120 M HN 0.125 nan 8.290 nan 0.000 0.405 121 A N 0.252 122.996 122.820 -0.127 0.000 1.908 121 A HA -0.256 4.069 4.320 0.008 0.000 0.218 121 A C 2.124 179.682 177.584 -0.044 0.000 1.181 121 A CA 2.238 54.214 52.037 -0.101 0.000 0.627 121 A CB -0.811 18.177 19.000 -0.020 0.000 0.818 121 A HN 0.655 nan 8.150 nan 0.000 0.445 122 K N -0.168 120.231 120.400 -0.002 0.000 2.026 122 K HA -0.188 4.137 4.320 0.008 0.000 0.208 122 K C 1.883 178.478 176.600 -0.009 0.000 1.048 122 K CA 1.719 58.005 56.287 -0.002 0.000 0.929 122 K CB -0.207 32.298 32.500 0.008 0.000 0.713 122 K HN 0.619 nan 8.250 nan 0.000 0.439 123 E N 0.343 120.530 120.200 -0.022 0.000 2.153 123 E HA -0.213 4.142 4.350 0.008 0.000 0.194 123 E C 1.914 178.513 176.600 -0.001 0.000 0.988 123 E CA 1.383 57.773 56.400 -0.016 0.000 0.811 123 E CB -0.117 29.564 29.700 -0.031 0.000 0.746 123 E HN 0.397 nan 8.360 nan 0.000 0.466 124 M N -0.298 119.290 119.600 -0.019 0.000 2.460 124 M HA -0.032 4.452 4.480 0.008 0.000 0.263 124 M C 1.018 177.358 176.300 0.066 0.000 1.071 124 M CA 1.555 56.863 55.300 0.013 0.000 1.096 124 M CB 0.182 32.766 32.600 -0.027 0.000 1.408 124 M HN 0.227 nan 8.290 nan 0.000 0.463 125 G N 1.264 110.105 108.800 0.068 0.000 2.147 125 G HA2 -0.255 3.710 3.960 0.008 0.000 0.244 125 G HA3 -0.255 3.710 3.960 0.008 0.000 0.244 125 G C 0.125 175.116 174.900 0.152 0.000 1.005 125 G CA 0.494 45.683 45.100 0.149 0.000 0.713 125 G HN 0.710 nan 8.290 nan 0.000 0.515 126 T N -2.134 112.440 114.554 0.033 0.000 2.897 126 T HA 0.663 5.018 4.350 0.008 0.000 0.294 126 T C 1.014 175.686 174.700 -0.047 0.000 1.004 126 T CA -0.186 61.894 62.100 -0.033 0.000 1.106 126 T CB 2.012 70.790 68.868 -0.150 0.000 0.949 126 T HN -0.001 nan 8.240 nan 0.000 0.520 127 K N 1.179 121.564 120.400 -0.025 0.000 2.354 127 K HA 0.182 4.507 4.320 0.008 0.000 0.194 127 K C -0.291 176.338 176.600 0.049 0.000 1.038 127 K CA 0.219 56.509 56.287 0.005 0.000 1.052 127 K CB 0.130 32.660 32.500 0.049 0.000 0.861 127 K HN 0.919 nan 8.250 nan 0.000 0.535 128 Y N -3.593 116.548 120.300 -0.265 0.000 2.641 128 Y HA 0.564 5.118 4.550 0.008 0.000 0.333 128 Y C -1.178 174.438 175.900 -0.474 0.000 1.174 128 Y CA -1.487 56.369 58.100 -0.408 0.000 1.057 128 Y CB 1.113 39.212 38.460 -0.601 0.000 1.322 128 Y HN -0.334 nan 8.280 nan 0.000 0.457 129 V N 2.581 122.203 119.914 -0.486 0.000 2.577 129 V HA 0.416 4.540 4.120 0.008 0.000 0.303 129 V C -0.921 174.950 176.094 -0.370 0.000 1.042 129 V CA -1.277 60.691 62.300 -0.553 0.000 0.872 129 V CB 1.916 33.229 31.823 -0.850 0.000 0.998 129 V HN 0.731 nan 8.190 nan 0.000 0.423 130 K N 5.484 125.628 120.400 -0.426 0.000 2.234 130 K HA 0.700 5.024 4.320 0.008 0.000 0.277 130 K C -1.079 175.414 176.600 -0.178 0.000 1.038 130 K CA -0.327 55.710 56.287 -0.416 0.000 0.888 130 K CB 1.691 33.522 32.500 -1.114 0.000 1.091 130 K HN 0.506 nan 8.250 nan 0.000 0.467 131 I N 1.771 122.424 120.570 0.139 0.000 2.441 131 I HA 0.095 4.270 4.170 0.008 0.000 0.295 131 I C 0.535 176.841 176.117 0.315 0.000 0.994 131 I CA -0.943 60.531 61.300 0.290 0.000 1.144 131 I CB 1.985 40.176 38.000 0.318 0.000 1.314 131 I HN 0.575 nan 8.210 nan 0.000 0.445 132 T N 0.260 114.960 114.554 0.242 0.000 2.775 132 T HA 0.038 4.393 4.350 0.008 0.000 0.281 132 T C 1.290 176.107 174.700 0.195 0.000 0.908 132 T CA -0.183 61.991 62.100 0.124 0.000 1.123 132 T CB 0.195 68.950 68.868 -0.187 0.000 0.879 132 T HN 0.871 nan 8.240 nan 0.000 0.547 133 T N 0.367 115.047 114.554 0.211 0.000 2.821 133 T HA 0.007 4.361 4.350 0.008 0.000 0.267 133 T C 0.574 175.451 174.700 0.295 0.000 1.046 133 T CA 0.559 62.744 62.100 0.142 0.000 1.139 133 T CB -0.135 68.671 68.868 -0.104 0.000 0.871 133 T HN 0.736 nan 8.240 nan 0.000 0.454 134 K N 0.159 120.707 120.400 0.247 0.000 2.587 134 K HA 0.208 4.532 4.320 0.008 0.000 0.256 134 K C -1.401 175.255 176.600 0.093 0.000 0.974 134 K CA -0.752 55.596 56.287 0.103 0.000 0.855 134 K CB 1.361 33.870 32.500 0.015 0.000 1.292 134 K HN 0.295 nan 8.250 nan 0.000 0.444 135 H N 2.007 121.077 119.070 -0.000 0.000 2.645 135 H HA 0.229 4.789 4.556 0.008 0.000 0.308 135 H C 0.815 175.958 175.328 -0.308 0.000 1.495 135 H CA 0.009 55.996 56.048 -0.103 0.000 1.518 135 H CB 0.969 30.685 29.762 -0.077 0.000 1.752 135 H HN 0.716 nan 8.280 nan 0.000 0.797 136 H N 0.442 119.160 119.070 -0.587 0.000 2.390 136 H HA -0.172 4.388 4.556 0.008 0.000 0.298 136 H C 1.889 176.600 175.328 -1.029 0.000 1.106 136 H CA 1.693 57.001 56.048 -1.233 0.000 1.297 136 H CB -0.254 28.069 29.762 -2.398 0.000 1.375 136 H HN 0.684 nan 8.280 nan 0.000 0.509 137 E N 0.104 120.087 120.200 -0.361 0.000 2.204 137 E HA -0.084 4.271 4.350 0.008 0.000 0.195 137 E C 1.569 178.195 176.600 0.044 0.000 0.990 137 E CA 0.994 57.402 56.400 0.012 0.000 0.821 137 E CB -0.092 29.746 29.700 0.229 0.000 0.750 137 E HN 0.451 nan 8.360 nan 0.000 0.477 138 G N 0.764 109.564 108.800 0.000 0.000 2.176 138 G HA2 -0.309 3.656 3.960 0.008 0.000 0.232 138 G HA3 -0.309 3.656 3.960 0.008 0.000 0.232 138 G C -0.095 174.855 174.900 0.084 0.000 0.986 138 G CA -0.024 45.087 45.100 0.019 0.000 0.643 138 G HN 0.381 nan 8.290 nan 0.000 0.522 139 F N 3.103 123.019 119.950 -0.057 0.000 2.506 139 F HA 0.560 5.092 4.527 0.008 0.000 0.371 139 F C 0.807 176.486 175.800 -0.202 0.000 1.078 139 F CA -0.961 56.960 58.000 -0.133 0.000 1.195 139 F CB 0.291 39.163 39.000 -0.214 0.000 1.099 139 F HN 0.209 nan 8.300 nan 0.000 0.548 140 C N 7.863 126.579 119.300 -0.973 0.000 2.388 140 C HA 0.277 4.742 4.460 0.008 0.000 0.362 140 C C 1.715 176.022 174.990 -1.138 0.000 1.266 140 C CA -0.828 57.616 59.018 -0.955 0.000 2.028 140 C CB 0.489 27.438 27.740 -1.318 0.000 2.440 140 C HN 0.940 nan 8.230 nan 0.000 0.547 141 L N 1.353 122.258 121.223 -0.530 0.000 2.554 141 L HA 0.101 4.446 4.340 0.008 0.000 0.226 141 L C 0.517 177.352 176.870 -0.058 0.000 1.137 141 L CA 0.430 55.065 54.840 -0.341 0.000 0.863 141 L CB -0.260 41.741 42.059 -0.097 0.000 0.985 141 L HN 0.856 nan 8.230 nan 0.000 0.451 142 W N -0.284 120.889 121.300 -0.212 0.000 2.647 142 W HA 0.458 5.123 4.660 0.008 0.000 0.353 142 W C -2.514 173.971 176.519 -0.057 0.000 1.080 142 W CA -2.518 54.801 57.345 -0.043 0.000 1.208 142 W CB 0.250 29.778 29.460 0.113 0.000 1.396 142 W HN -0.310 nan 8.180 nan 0.000 0.573 143 P HA 0.002 nan 4.420 nan 0.000 0.230 143 P C 0.136 177.258 177.300 -0.297 0.000 1.791 143 P CA 0.246 63.208 63.100 -0.229 0.000 1.020 143 P CB 0.348 32.022 31.700 -0.043 0.000 1.977 144 S N 1.787 117.055 115.700 -0.720 0.000 2.563 144 S HA 0.027 4.501 4.470 0.008 0.000 0.284 144 S C 1.363 175.850 174.600 -0.189 0.000 1.331 144 S CA -0.019 57.951 58.200 -0.383 0.000 1.047 144 S CB 0.374 63.244 63.200 -0.549 0.000 0.859 144 S HN 0.224 nan 8.310 nan 0.000 0.514 145 K N 2.677 122.977 120.400 -0.166 0.000 2.365 145 K HA 0.027 4.352 4.320 0.008 0.000 0.197 145 K C 0.286 176.641 176.600 -0.409 0.000 1.042 145 K CA 0.783 56.850 56.287 -0.366 0.000 0.987 145 K CB 0.026 32.130 32.500 -0.660 0.000 0.779 145 K HN 0.739 nan 8.250 nan 0.000 0.484 146 Y N -0.264 120.056 120.300 0.033 0.000 2.468 146 Y HA 0.132 4.687 4.550 0.008 0.000 0.268 146 Y C 0.480 176.504 175.900 0.208 0.000 1.177 146 Y CA 0.013 58.181 58.100 0.113 0.000 1.265 146 Y CB 1.047 39.555 38.460 0.080 0.000 1.103 146 Y HN -0.205 nan 8.280 nan 0.000 0.522 147 T N -0.721 113.925 114.554 0.152 0.000 2.886 147 T HA 0.196 4.551 4.350 0.008 0.000 0.330 147 T C 0.257 174.884 174.700 -0.121 0.000 1.488 147 T CA -0.820 61.325 62.100 0.075 0.000 1.054 147 T CB 1.090 70.103 68.868 0.241 0.000 1.348 147 T HN 0.277 nan 8.240 nan 0.000 0.489 148 K N 1.545 121.770 120.400 -0.292 0.000 2.366 148 K HA 0.065 4.390 4.320 0.008 0.000 0.198 148 K C -0.210 176.204 176.600 -0.309 0.000 1.044 148 K CA 0.729 56.808 56.287 -0.347 0.000 0.973 148 K CB -0.180 32.062 32.500 -0.429 0.000 0.767 148 K HN 0.488 nan 8.250 nan 0.000 0.475 149 Y N 3.173 123.464 120.300 -0.015 0.000 2.623 149 Y HA 0.142 4.697 4.550 0.008 0.000 0.341 149 Y C 0.338 176.189 175.900 -0.081 0.000 1.292 149 Y CA -0.232 57.887 58.100 0.032 0.000 1.840 149 Y CB -0.466 38.044 38.460 0.083 0.000 1.865 149 Y HN 0.165 nan 8.280 nan 0.000 0.440 150 T N -4.267 110.257 114.554 -0.051 0.000 2.812 150 T HA 0.355 4.710 4.350 0.008 0.000 0.294 150 T C 0.930 175.506 174.700 -0.207 0.000 1.159 150 T CA -0.371 61.490 62.100 -0.398 0.000 1.008 150 T CB 0.867 69.469 68.868 -0.443 0.000 1.289 150 T HN 0.092 nan 8.240 nan 0.000 0.514 151 V N -0.214 119.450 119.914 -0.417 0.000 2.568 151 V HA 0.018 4.142 4.120 0.008 0.000 0.253 151 V C 2.957 179.069 176.094 0.029 0.000 1.072 151 V CA 1.966 64.194 62.300 -0.121 0.000 1.084 151 V CB -2.129 29.625 31.823 -0.116 0.000 0.676 151 V HN 1.068 nan 8.190 nan 0.000 0.469 152 A N 1.050 123.845 122.820 -0.042 0.000 1.940 152 A HA -0.163 4.162 4.320 0.008 0.000 0.219 152 A C 1.720 179.313 177.584 0.015 0.000 1.176 152 A CA 2.005 54.035 52.037 -0.012 0.000 0.631 152 A CB -0.737 18.230 19.000 -0.055 0.000 0.814 152 A HN 0.635 nan 8.150 nan 0.000 0.446 153 N N 0.808 119.518 118.700 0.016 0.000 2.575 153 N HA 0.108 4.853 4.740 0.008 0.000 0.275 153 N C -0.324 175.225 175.510 0.066 0.000 1.202 153 N CA 0.774 53.839 53.050 0.024 0.000 0.945 153 N CB 0.255 38.737 38.487 -0.008 0.000 1.247 153 N HN 0.655 nan 8.380 nan 0.000 0.510 154 T N -4.158 110.462 114.554 0.109 0.000 2.906 154 T HA 0.424 4.779 4.350 0.008 0.000 0.295 154 T C -2.203 172.593 174.700 0.160 0.000 1.075 154 T CA -1.858 60.337 62.100 0.160 0.000 1.005 154 T CB 2.703 71.753 68.868 0.304 0.000 1.136 154 T HN -0.302 nan 8.240 nan 0.000 0.498 155 P HA -0.108 nan 4.420 nan 0.000 0.217 155 P C 0.777 178.159 177.300 0.137 0.000 1.148 155 P CA 0.948 64.113 63.100 0.108 0.000 0.834 155 P CB -0.119 31.632 31.700 0.084 0.000 0.783 156 Y N 0.264 120.617 120.300 0.088 0.000 2.337 156 Y HA -0.124 4.431 4.550 0.008 0.000 0.293 156 Y C 1.641 177.594 175.900 0.088 0.000 1.123 156 Y CA 1.437 59.580 58.100 0.071 0.000 1.201 156 Y CB -0.070 38.420 38.460 0.050 0.000 1.011 156 Y HN -0.188 nan 8.280 nan 0.000 0.545 157 K N -1.292 119.214 120.400 0.176 0.000 3.870 157 K HA -0.310 4.015 4.320 0.008 0.000 0.370 157 K C 0.512 177.162 176.600 0.083 0.000 0.607 157 K CA 1.750 58.085 56.287 0.079 0.000 1.617 157 K CB -1.137 31.363 32.500 -0.001 0.000 1.221 157 K HN 0.217 nan 8.250 nan 0.000 0.485 158 R N 1.716 122.266 120.500 0.084 0.000 2.694 158 R HA 0.028 4.373 4.340 0.008 0.000 0.268 158 R C 0.143 176.547 176.300 0.173 0.000 1.061 158 R CA -0.074 56.086 56.100 0.101 0.000 1.133 158 R CB 0.270 30.598 30.300 0.048 0.000 1.020 158 R HN 0.092 nan 8.270 nan 0.000 0.475 159 D N 3.415 123.907 120.400 0.154 0.000 2.508 159 D HA -0.002 4.643 4.640 0.008 0.000 0.224 159 D C 1.366 177.782 176.300 0.193 0.000 1.171 159 D CA -0.146 53.958 54.000 0.175 0.000 1.006 159 D CB 0.202 41.132 40.800 0.216 0.000 1.073 159 D HN 0.337 nan 8.370 nan 0.000 0.513 160 I N 2.674 123.337 120.570 0.156 0.000 2.087 160 I HA -0.307 3.867 4.170 0.008 0.000 0.240 160 I C 2.240 178.441 176.117 0.140 0.000 1.054 160 I CA 0.790 62.151 61.300 0.102 0.000 1.311 160 I CB -0.988 36.995 38.000 -0.027 0.000 1.024 160 I HN 0.399 nan 8.210 nan 0.000 0.402 161 L N 1.488 122.760 121.223 0.082 0.000 1.990 161 L HA -0.161 4.184 4.340 0.008 0.000 0.213 161 L C 2.500 179.319 176.870 -0.085 0.000 1.072 161 L CA 2.483 57.303 54.840 -0.033 0.000 0.755 161 L CB -1.408 40.538 42.059 -0.188 0.000 0.889 161 L HN 0.279 nan 8.230 nan 0.000 0.432 162 G N -1.346 107.461 108.800 0.012 0.000 2.469 162 G HA2 -0.277 3.688 3.960 0.008 0.000 0.219 162 G HA3 -0.277 3.688 3.960 0.008 0.000 0.219 162 G C 1.414 176.419 174.900 0.175 0.000 1.150 162 G CA 0.943 46.165 45.100 0.204 0.000 0.763 162 G HN 0.595 nan 8.290 nan 0.000 0.561 163 E N 0.040 120.345 120.200 0.174 0.000 2.107 163 E HA 0.025 4.379 4.350 0.008 0.000 0.191 163 E C 2.574 179.218 176.600 0.073 0.000 0.982 163 E CA 0.307 56.792 56.400 0.142 0.000 0.809 163 E CB -0.148 29.682 29.700 0.217 0.000 0.756 163 E HN 0.401 nan 8.360 nan 0.000 0.459 164 L N 0.649 121.943 121.223 0.118 0.000 2.056 164 L HA -0.163 4.182 4.340 0.008 0.000 0.207 164 L C 2.505 179.437 176.870 0.104 0.000 1.078 164 L CA 0.683 55.546 54.840 0.038 0.000 0.749 164 L CB -0.458 41.746 42.059 0.242 0.000 0.901 164 L HN 0.030 nan 8.230 nan 0.000 0.433 165 V N 0.320 120.337 119.914 0.171 0.000 2.255 165 V HA -0.324 3.801 4.120 0.008 0.000 0.247 165 V C 2.618 178.809 176.094 0.161 0.000 1.051 165 V CA 2.166 64.590 62.300 0.206 0.000 1.018 165 V CB -0.544 31.388 31.823 0.182 0.000 0.641 165 V HN 0.420 nan 8.190 nan 0.000 0.445 166 K N 1.384 121.859 120.400 0.123 0.000 1.991 166 K HA -0.173 4.152 4.320 0.008 0.000 0.212 166 K C 2.079 178.704 176.600 0.042 0.000 1.049 166 K CA 2.307 58.647 56.287 0.088 0.000 0.932 166 K CB -1.117 31.433 32.500 0.083 0.000 0.717 166 K HN 0.338 nan 8.250 nan 0.000 0.441 167 A N -0.275 122.527 122.820 -0.029 0.000 1.873 167 A HA -0.175 4.149 4.320 0.008 0.000 0.218 167 A C 2.288 179.838 177.584 -0.056 0.000 1.193 167 A CA 1.960 53.934 52.037 -0.105 0.000 0.629 167 A CB -1.178 17.670 19.000 -0.253 0.000 0.826 167 A HN 0.488 nan 8.150 nan 0.000 0.447 168 Y N 0.466 120.805 120.300 0.066 0.000 2.181 168 Y HA -0.182 4.373 4.550 0.008 0.000 0.288 168 Y C 2.512 178.433 175.900 0.034 0.000 1.146 168 Y CA 1.417 59.548 58.100 0.053 0.000 1.164 168 Y CB -0.712 37.788 38.460 0.067 0.000 0.982 168 Y HN 0.309 nan 8.280 nan 0.000 0.515 169 N N 0.243 119.059 118.700 0.193 0.000 2.104 169 N HA -0.167 4.578 4.740 0.008 0.000 0.190 169 N C 1.331 176.887 175.510 0.076 0.000 1.024 169 N CA 1.552 54.671 53.050 0.116 0.000 0.853 169 N CB -0.593 37.954 38.487 0.100 0.000 1.008 169 N HN 0.316 nan 8.380 nan 0.000 0.424 170 D N 0.943 121.380 120.400 0.062 0.000 2.190 170 D HA -0.129 4.516 4.640 0.008 0.000 0.200 170 D C 1.077 177.398 176.300 0.034 0.000 0.992 170 D CA 0.892 54.914 54.000 0.037 0.000 0.854 170 D CB -0.073 40.738 40.800 0.019 0.000 0.936 170 D HN 0.360 nan 8.370 nan 0.000 0.462 171 E N -0.539 119.692 120.200 0.053 0.000 2.476 171 E HA 0.163 4.517 4.350 0.008 0.000 0.191 171 E C 1.142 177.763 176.600 0.035 0.000 1.064 171 E CA 0.350 56.778 56.400 0.045 0.000 0.866 171 E CB 0.418 30.160 29.700 0.069 0.000 0.952 171 E HN 0.288 nan 8.360 nan 0.000 0.492 172 G N 1.852 110.675 108.800 0.037 0.000 2.149 172 G HA2 -0.268 3.696 3.960 0.008 0.000 0.235 172 G HA3 -0.268 3.696 3.960 0.008 0.000 0.235 172 G C 0.187 175.096 174.900 0.015 0.000 1.018 172 G CA 0.007 45.117 45.100 0.017 0.000 0.728 172 G HN 0.263 nan 8.290 nan 0.000 0.508 173 I N 1.199 121.797 120.570 0.046 0.000 2.382 173 I HA 0.246 4.421 4.170 0.008 0.000 0.286 173 I C -0.307 175.831 176.117 0.036 0.000 1.002 173 I CA -1.032 60.286 61.300 0.029 0.000 1.135 173 I CB 1.161 39.191 38.000 0.050 0.000 1.288 173 I HN -0.077 nan 8.210 nan 0.000 0.448 174 D N 5.376 125.784 120.400 0.014 0.000 2.449 174 D HA 0.135 4.780 4.640 0.008 0.000 0.236 174 D C -0.275 176.026 176.300 0.001 0.000 1.149 174 D CA 0.317 54.333 54.000 0.026 0.000 0.878 174 D CB 1.456 42.277 40.800 0.035 0.000 1.198 174 D HN 0.037 nan 8.370 nan 0.000 0.446 175 V N 2.628 122.568 119.914 0.044 0.000 2.448 175 V HA 0.263 4.387 4.120 0.008 0.000 0.295 175 V C -0.120 176.020 176.094 0.078 0.000 1.025 175 V CA -0.663 61.654 62.300 0.028 0.000 0.859 175 V CB 1.445 33.308 31.823 0.067 0.000 0.988 175 V HN 0.481 nan 8.190 nan 0.000 0.431 176 H N 4.146 123.155 119.070 -0.101 0.000 2.573 176 H HA 0.561 5.122 4.556 0.008 0.000 0.351 176 H C -1.399 173.958 175.328 0.049 0.000 1.163 176 H CA -0.880 55.093 56.048 -0.125 0.000 1.205 176 H CB 2.175 31.944 29.762 0.012 0.000 1.605 176 H HN 0.415 nan 8.280 nan 0.000 0.525 177 F N 2.168 122.019 119.950 -0.164 0.000 2.402 177 F HA 0.106 4.638 4.527 0.008 0.000 0.355 177 F C -0.122 175.692 175.800 0.024 0.000 1.123 177 F CA -1.308 56.571 58.000 -0.202 0.000 1.021 177 F CB 0.133 38.732 39.000 -0.669 0.000 1.160 177 F HN 0.464 nan 8.300 nan 0.000 0.451 178 Y N 4.794 125.258 120.300 0.273 0.000 2.359 178 Y HA 0.448 5.003 4.550 0.008 0.000 0.330 178 Y C -1.458 174.625 175.900 0.306 0.000 1.143 178 Y CA -0.476 57.855 58.100 0.385 0.000 1.318 178 Y CB 0.778 39.505 38.460 0.446 0.000 1.234 178 Y HN 0.461 nan 8.280 nan 0.000 0.522 179 F N 5.334 125.053 119.950 -0.385 0.000 2.588 179 F HA 0.382 4.914 4.527 0.008 0.000 0.314 179 F C -1.221 174.347 175.800 -0.386 0.000 1.134 179 F CA -0.656 57.210 58.000 -0.224 0.000 0.961 179 F CB 1.590 40.458 39.000 -0.221 0.000 1.239 179 F HN 0.447 nan 8.300 nan 0.000 0.448 180 S N 4.590 119.950 115.700 -0.566 0.000 2.429 180 S HA 0.465 4.940 4.470 0.008 0.000 0.302 180 S C 0.420 174.791 174.600 -0.382 0.000 1.115 180 S CA -0.563 57.406 58.200 -0.384 0.000 1.095 180 S CB 1.334 64.349 63.200 -0.309 0.000 0.987 180 S HN 0.592 nan 8.310 nan 0.000 0.474 181 V N 6.173 126.068 119.914 -0.031 0.000 2.255 181 V HA 0.001 4.126 4.120 0.008 0.000 0.243 181 V C 1.730 177.777 176.094 -0.079 0.000 1.038 181 V CA 1.341 63.735 62.300 0.156 0.000 1.008 181 V CB -0.514 31.454 31.823 0.243 0.000 0.645 181 V HN 0.945 nan 8.190 nan 0.000 0.449 182 M N 1.790 121.123 119.600 -0.444 0.000 2.274 182 M HA -0.080 4.405 4.480 0.008 0.000 0.377 182 M C -0.529 175.244 176.300 -0.878 0.000 1.428 182 M CA 1.017 55.659 55.300 -1.096 0.000 0.907 182 M CB -0.058 31.907 32.600 -1.058 0.000 1.974 182 M HN 0.294 nan 8.290 nan 0.000 0.479 183 D N 5.577 125.408 120.400 -0.949 0.000 2.479 183 D HA 0.150 4.795 4.640 0.008 0.000 0.246 183 D C -0.425 175.727 176.300 -0.248 0.000 1.336 183 D CA -0.326 53.437 54.000 -0.396 0.000 0.967 183 D CB 0.496 41.351 40.800 0.092 0.000 1.275 183 D HN 0.735 nan 8.370 nan 0.000 0.577 184 W N 2.298 123.444 121.300 -0.257 0.000 3.077 184 W HA 0.011 4.675 4.660 0.008 0.000 0.245 184 W C 1.785 178.210 176.519 -0.157 0.000 1.316 184 W CA 0.336 57.557 57.345 -0.206 0.000 1.537 184 W CB -0.859 28.451 29.460 -0.250 0.000 1.131 184 W HN 0.461 nan 8.180 nan 0.000 0.695 185 S N -1.176 114.553 115.700 0.048 0.000 2.512 185 S HA 0.076 4.551 4.470 0.008 0.000 0.216 185 S C 0.464 175.068 174.600 0.007 0.000 1.006 185 S CA -0.178 57.978 58.200 -0.073 0.000 0.915 185 S CB -0.121 62.940 63.200 -0.231 0.000 0.824 185 S HN 0.021 nan 8.310 nan 0.000 0.497 186 N N 2.968 121.691 118.700 0.039 0.000 2.437 186 N HA 0.354 5.099 4.740 0.008 0.000 0.259 186 N C -2.005 173.537 175.510 0.053 0.000 0.983 186 N CA -1.967 51.089 53.050 0.010 0.000 0.937 186 N CB 1.917 40.375 38.487 -0.048 0.000 1.122 186 N HN 0.061 nan 8.380 nan 0.000 0.499 187 P HA -0.023 nan 4.420 nan 0.000 0.226 187 P C 0.108 177.432 177.300 0.040 0.000 1.153 187 P CA 0.767 63.894 63.100 0.045 0.000 0.777 187 P CB 0.568 32.292 31.700 0.041 0.000 0.794 188 D N -1.461 118.974 120.400 0.058 0.000 2.348 188 D HA -0.089 4.556 4.640 0.008 0.000 0.216 188 D C 0.672 176.971 176.300 -0.001 0.000 0.970 188 D CA 0.303 54.350 54.000 0.079 0.000 0.889 188 D CB -0.654 40.233 40.800 0.145 0.000 0.912 188 D HN 0.227 nan 8.370 nan 0.000 0.524 189 Y N 2.197 122.321 120.300 -0.293 0.000 2.597 189 Y HA 0.071 4.625 4.550 0.008 0.000 0.336 189 Y C 0.357 176.031 175.900 -0.376 0.000 1.216 189 Y CA 0.157 57.838 58.100 -0.699 0.000 1.463 189 Y CB 0.372 38.334 38.460 -0.831 0.000 1.303 189 Y HN -0.301 nan 8.280 nan 0.000 0.576 190 R N 5.057 124.844 120.500 -1.187 0.000 2.686 190 R HA 0.155 4.499 4.340 0.008 0.000 0.286 190 R C -0.347 175.127 176.300 -1.377 0.000 0.969 190 R CA -0.744 54.788 56.100 -0.946 0.000 0.898 190 R CB 0.911 30.840 30.300 -0.618 0.000 1.183 190 R HN 0.867 nan 8.270 nan 0.000 0.456 191 Y N -0.561 119.382 120.300 -0.595 0.000 2.365 191 Y HA 0.075 4.629 4.550 0.008 0.000 0.293 191 Y C 0.716 176.403 175.900 -0.354 0.000 1.119 191 Y CA 0.824 58.713 58.100 -0.352 0.000 1.203 191 Y CB 0.572 38.981 38.460 -0.085 0.000 1.026 191 Y HN 0.407 nan 8.280 nan 0.000 0.549 192 D N -1.590 118.663 120.400 -0.245 0.000 2.583 192 D HA 0.314 4.959 4.640 0.008 0.000 0.248 192 D C -1.532 174.582 176.300 -0.310 0.000 1.209 192 D CA -0.509 53.343 54.000 -0.246 0.000 0.848 192 D CB 1.929 42.666 40.800 -0.105 0.000 1.431 192 D HN -0.310 nan 8.370 nan 0.000 0.436 193 I N 2.855 123.267 120.570 -0.262 0.000 2.337 193 I HA 0.260 4.434 4.170 0.008 0.000 0.285 193 I C 1.081 177.128 176.117 -0.116 0.000 1.041 193 I CA -0.184 60.989 61.300 -0.212 0.000 1.199 193 I CB 1.023 38.901 38.000 -0.203 0.000 1.370 193 I HN 0.317 nan 8.210 nan 0.000 0.470 194 K N 2.670 123.014 120.400 -0.093 0.000 2.399 194 K HA 0.164 4.488 4.320 0.008 0.000 0.196 194 K C 0.622 177.197 176.600 -0.042 0.000 1.103 194 K CA 0.212 56.464 56.287 -0.059 0.000 0.986 194 K CB 0.934 33.402 32.500 -0.053 0.000 0.952 194 K HN 0.654 nan 8.250 nan 0.000 0.541 195 S N -0.428 115.248 115.700 -0.041 0.000 2.697 195 S HA 0.321 4.795 4.470 0.008 0.000 0.289 195 S C 0.498 175.086 174.600 -0.020 0.000 1.149 195 S CA -0.768 57.416 58.200 -0.026 0.000 0.850 195 S CB 2.189 65.376 63.200 -0.022 0.000 1.151 195 S HN -0.135 nan 8.310 nan 0.000 0.491 196 K N 0.899 121.293 120.400 -0.011 0.000 2.063 196 K HA -0.083 4.242 4.320 0.008 0.000 0.208 196 K C 1.928 178.528 176.600 0.001 0.000 1.048 196 K CA 1.999 58.285 56.287 -0.003 0.000 0.928 196 K CB -0.593 31.906 32.500 -0.001 0.000 0.713 196 K HN 0.661 nan 8.250 nan 0.000 0.442 197 E N 1.028 121.227 120.200 -0.003 0.000 2.085 197 E HA -0.216 4.138 4.350 0.008 0.000 0.194 197 E C 1.297 177.897 176.600 -0.001 0.000 0.994 197 E CA 1.679 58.079 56.400 0.000 0.000 0.801 197 E CB -0.296 29.402 29.700 -0.003 0.000 0.743 197 E HN 0.329 nan 8.360 nan 0.000 0.453 198 D N -0.172 120.216 120.400 -0.019 0.000 2.117 198 D HA -0.127 4.518 4.640 0.008 0.000 0.197 198 D C 2.006 178.305 176.300 -0.003 0.000 0.987 198 D CA 1.569 55.544 54.000 -0.041 0.000 0.829 198 D CB -0.517 40.230 40.800 -0.088 0.000 0.961 198 D HN 0.159 nan 8.370 nan 0.000 0.460 199 S N -0.252 115.454 115.700 0.011 0.000 2.382 199 S HA -0.112 4.362 4.470 0.008 0.000 0.228 199 S C 1.943 176.597 174.600 0.091 0.000 1.027 199 S CA 0.481 58.717 58.200 0.059 0.000 0.991 199 S CB -0.111 63.112 63.200 0.038 0.000 0.823 199 S HN 0.019 nan 8.310 nan 0.000 0.469 200 I N 2.435 123.039 120.570 0.057 0.000 2.142 200 I HA -0.083 4.091 4.170 0.008 0.000 0.240 200 I C 2.925 179.085 176.117 0.071 0.000 1.078 200 I CA 1.291 62.623 61.300 0.054 0.000 1.343 200 I CB -1.960 36.060 38.000 0.034 0.000 1.046 200 I HN 0.397 nan 8.210 nan 0.000 0.405 201 A N -0.062 122.801 122.820 0.072 0.000 1.902 201 A HA -0.255 4.070 4.320 0.008 0.000 0.217 201 A C 2.324 179.997 177.584 0.148 0.000 1.181 201 A CA 1.541 53.629 52.037 0.085 0.000 0.623 201 A CB -1.065 17.968 19.000 0.055 0.000 0.818 201 A HN 0.357 nan 8.150 nan 0.000 0.443 202 F N 1.108 121.039 119.950 -0.030 0.000 2.206 202 F HA -0.059 4.472 4.527 0.008 0.000 0.298 202 F C 2.602 178.432 175.800 0.050 0.000 1.090 202 F CA 1.383 59.362 58.000 -0.035 0.000 1.323 202 F CB -0.309 38.603 39.000 -0.147 0.000 1.028 202 F HN 0.195 nan 8.300 nan 0.000 0.492 203 S N 0.325 116.098 115.700 0.122 0.000 2.370 203 S HA -0.246 4.229 4.470 0.008 0.000 0.226 203 S C 2.177 176.777 174.600 0.001 0.000 1.033 203 S CA 1.429 59.663 58.200 0.056 0.000 1.011 203 S CB -0.479 62.775 63.200 0.090 0.000 0.852 203 S HN 0.394 nan 8.310 nan 0.000 0.457 204 R N -0.043 120.479 120.500 0.036 0.000 2.120 204 R HA -0.091 4.254 4.340 0.008 0.000 0.234 204 R C 2.093 178.407 176.300 0.023 0.000 1.123 204 R CA 1.235 57.357 56.100 0.037 0.000 0.975 204 R CB -0.374 29.959 30.300 0.056 0.000 0.866 204 R HN 0.465 nan 8.270 nan 0.000 0.446 205 F N 1.141 121.004 119.950 -0.145 0.000 2.186 205 F HA -0.090 4.442 4.527 0.008 0.000 0.299 205 F C 1.764 177.413 175.800 -0.251 0.000 1.090 205 F CA 1.200 59.096 58.000 -0.175 0.000 1.307 205 F CB -0.076 38.757 39.000 -0.278 0.000 1.019 205 F HN -0.038 nan 8.300 nan 0.000 0.489 206 L N 0.090 121.040 121.223 -0.454 0.000 2.131 206 L HA -0.194 4.150 4.340 0.008 0.000 0.210 206 L C 2.474 179.199 176.870 -0.241 0.000 1.092 206 L CA 1.794 56.263 54.840 -0.619 0.000 0.759 206 L CB -0.751 40.859 42.059 -0.749 0.000 0.903 206 L HN 0.275 nan 8.230 nan 0.000 0.435 207 E N 0.339 120.465 120.200 -0.124 0.000 2.046 207 E HA -0.262 4.093 4.350 0.008 0.000 0.190 207 E C 2.179 178.713 176.600 -0.110 0.000 0.982 207 E CA 1.045 57.415 56.400 -0.049 0.000 0.800 207 E CB -0.150 29.546 29.700 -0.007 0.000 0.756 207 E HN 0.351 nan 8.360 nan 0.000 0.449 208 F N 1.543 121.328 119.950 -0.275 0.000 2.115 208 F HA -0.265 4.267 4.527 0.008 0.000 0.300 208 F C 2.153 177.751 175.800 -0.336 0.000 1.092 208 F CA 2.205 60.017 58.000 -0.314 0.000 1.245 208 F CB -0.609 38.204 39.000 -0.312 0.000 0.995 208 F HN -0.014 nan 8.300 nan 0.000 0.481 209 T N 0.047 114.318 114.554 -0.470 0.000 2.770 209 T HA -0.159 4.196 4.350 0.008 0.000 0.263 209 T C 1.423 175.993 174.700 -0.216 0.000 1.039 209 T CA 1.426 63.309 62.100 -0.362 0.000 1.142 209 T CB -0.448 68.272 68.868 -0.248 0.000 0.868 209 T HN 0.246 nan 8.240 nan 0.000 0.435 210 D N 1.393 121.742 120.400 -0.085 0.000 2.133 210 D HA -0.114 4.531 4.640 0.008 0.000 0.192 210 D C 2.164 178.320 176.300 -0.241 0.000 1.001 210 D CA 0.973 54.937 54.000 -0.061 0.000 0.844 210 D CB -0.464 40.382 40.800 0.077 0.000 0.944 210 D HN 0.217 nan 8.370 nan 0.000 0.447 211 N N 0.546 119.001 118.700 -0.407 0.000 2.104 211 N HA -0.137 4.608 4.740 0.008 0.000 0.190 211 N C 1.831 177.020 175.510 -0.534 0.000 1.024 211 N CA 0.794 53.438 53.050 -0.677 0.000 0.853 211 N CB -0.307 37.352 38.487 -1.380 0.000 1.008 211 N HN 0.427 nan 8.380 nan 0.000 0.424 212 Q N 0.230 119.759 119.800 -0.450 0.000 2.124 212 Q HA -0.004 4.341 4.340 0.008 0.000 0.202 212 Q C 2.175 178.109 176.000 -0.110 0.000 0.977 212 Q CA 0.774 56.550 55.803 -0.045 0.000 0.850 212 Q CB -0.074 28.743 28.738 0.130 0.000 0.901 212 Q HN 0.367 nan 8.270 nan 0.000 0.429 213 L N 0.343 121.383 121.223 -0.306 0.000 2.093 213 L HA -0.175 4.170 4.340 0.008 0.000 0.208 213 L C 2.299 179.008 176.870 -0.267 0.000 1.085 213 L CA 1.096 55.685 54.840 -0.418 0.000 0.755 213 L CB -0.218 41.516 42.059 -0.542 0.000 0.904 213 L HN 0.111 nan 8.230 nan 0.000 0.435 214 K N -0.229 120.052 120.400 -0.199 0.000 2.103 214 K HA -0.197 4.127 4.320 0.008 0.000 0.204 214 K C 2.024 178.602 176.600 -0.036 0.000 1.052 214 K CA 1.128 57.342 56.287 -0.123 0.000 0.945 214 K CB 0.006 32.445 32.500 -0.101 0.000 0.722 214 K HN 0.281 nan 8.250 nan 0.000 0.443 215 E N 1.151 121.362 120.200 0.020 0.000 2.051 215 E HA -0.185 4.170 4.350 0.008 0.000 0.192 215 E C 2.043 178.636 176.600 -0.013 0.000 0.991 215 E CA 0.898 57.355 56.400 0.095 0.000 0.799 215 E CB 0.019 29.914 29.700 0.326 0.000 0.748 215 E HN 0.175 nan 8.360 nan 0.000 0.449 216 L N 0.513 121.685 121.223 -0.084 0.000 2.012 216 L HA -0.236 4.108 4.340 0.008 0.000 0.210 216 L C 2.717 179.755 176.870 0.279 0.000 1.073 216 L CA 1.343 56.190 54.840 0.011 0.000 0.748 216 L CB -0.569 41.499 42.059 0.015 0.000 0.891 216 L HN 0.227 nan 8.230 nan 0.000 0.431 217 A N 0.092 123.048 122.820 0.228 0.000 1.883 217 A HA -0.248 4.077 4.320 0.008 0.000 0.217 217 A C 2.436 180.065 177.584 0.076 0.000 1.186 217 A CA 2.607 54.757 52.037 0.189 0.000 0.624 217 A CB -1.047 17.978 19.000 0.042 0.000 0.822 217 A HN 0.557 nan 8.150 nan 0.000 0.444 218 T N -2.710 111.850 114.554 0.010 0.000 2.937 218 T HA -0.020 4.335 4.350 0.008 0.000 0.260 218 T C 1.938 176.579 174.700 -0.097 0.000 1.051 218 T CA 0.946 63.029 62.100 -0.027 0.000 1.141 218 T CB -0.290 68.565 68.868 -0.021 0.000 0.879 218 T HN 0.488 nan 8.240 nan 0.000 0.459 219 R N 0.220 120.591 120.500 -0.215 0.000 2.115 219 R HA 0.015 4.360 4.340 0.008 0.000 0.230 219 R C 0.138 176.029 176.300 -0.681 0.000 1.111 219 R CA 1.038 56.811 56.100 -0.546 0.000 0.976 219 R CB -0.161 29.578 30.300 -0.935 0.000 0.870 219 R HN 0.496 nan 8.270 nan 0.000 0.445 220 Y N -0.362 120.005 120.300 0.112 0.000 2.495 220 Y HA 0.276 4.830 4.550 0.008 0.000 0.362 220 Y C -1.866 174.057 175.900 0.038 0.000 0.956 220 Y CA -2.755 55.421 58.100 0.126 0.000 1.127 220 Y CB 0.859 39.501 38.460 0.304 0.000 1.173 220 Y HN -0.008 nan 8.280 nan 0.000 0.639 221 P HA -0.102 nan 4.420 nan 0.000 0.234 221 P C 1.290 178.603 177.300 0.022 0.000 1.167 221 P CA 1.241 64.370 63.100 0.049 0.000 0.763 221 P CB -0.062 31.654 31.700 0.027 0.000 0.835 222 T N -3.698 110.875 114.554 0.031 0.000 3.118 222 T HA 0.026 4.381 4.350 0.008 0.000 0.260 222 T C 0.914 175.559 174.700 -0.092 0.000 1.139 222 T CA -0.266 61.831 62.100 -0.005 0.000 1.085 222 T CB -1.072 67.813 68.868 0.029 0.000 0.934 222 T HN -0.055 nan 8.240 nan 0.000 0.518 223 V N 2.330 122.116 119.914 -0.213 0.000 2.720 223 V HA 0.075 4.200 4.120 0.008 0.000 0.307 223 V C 0.765 176.695 176.094 -0.273 0.000 1.071 223 V CA 0.427 62.430 62.300 -0.494 0.000 1.199 223 V CB 0.422 31.679 31.823 -0.943 0.000 0.900 223 V HN 0.360 nan 8.190 nan 0.000 0.494 224 K N 3.847 124.092 120.400 -0.257 0.000 2.373 224 K HA 0.319 4.644 4.320 0.008 0.000 0.200 224 K C -0.221 176.220 176.600 -0.265 0.000 1.054 224 K CA 0.210 56.398 56.287 -0.164 0.000 1.065 224 K CB 0.489 32.959 32.500 -0.050 0.000 0.886 224 K HN 0.885 nan 8.250 nan 0.000 0.546 225 D N -0.762 119.410 120.400 -0.380 0.000 2.803 225 D HA 0.294 4.939 4.640 0.008 0.000 0.218 225 D C -1.690 174.495 176.300 -0.192 0.000 1.245 225 D CA -0.493 53.347 54.000 -0.266 0.000 0.821 225 D CB 0.967 41.361 40.800 -0.677 0.000 1.626 225 D HN -0.241 nan 8.370 nan 0.000 0.487 226 F N 2.615 122.583 119.950 0.029 0.000 2.426 226 F HA 0.478 5.010 4.527 0.008 0.000 0.348 226 F C -0.695 175.162 175.800 0.095 0.000 1.124 226 F CA -0.665 57.326 58.000 -0.015 0.000 1.008 226 F CB 1.460 40.356 39.000 -0.174 0.000 1.139 226 F HN 0.339 nan 8.300 nan 0.000 0.452 227 W N 6.500 127.816 121.300 0.027 0.000 2.322 227 W HA 0.547 5.211 4.660 0.007 0.000 0.321 227 W C -1.402 175.042 176.519 -0.125 0.000 0.991 227 W CA -0.944 56.477 57.345 0.125 0.000 1.448 227 W CB 0.518 30.159 29.460 0.301 0.000 1.239 227 W HN 0.288 nan 8.180 nan 0.000 0.399 228 F N 4.298 124.192 119.950 -0.094 0.000 2.382 228 F HA 0.290 4.822 4.527 0.008 0.000 0.331 228 F C 0.765 176.349 175.800 -0.361 0.000 1.121 228 F CA 0.386 58.296 58.000 -0.150 0.000 1.183 228 F CB 0.807 39.739 39.000 -0.112 0.000 1.207 228 F HN 0.162 nan 8.300 nan 0.000 0.555 229 D N -0.682 119.656 120.400 -0.102 0.000 2.579 229 D HA 0.430 5.074 4.640 0.008 0.000 0.257 229 D C -0.075 176.133 176.300 -0.153 0.000 1.176 229 D CA 0.001 53.966 54.000 -0.058 0.000 0.914 229 D CB 1.863 42.706 40.800 0.071 0.000 1.431 229 D HN 0.708 nan 8.370 nan 0.000 0.454 230 G N 0.605 109.157 108.800 -0.414 0.000 2.338 230 G HA2 -0.200 3.765 3.960 0.008 0.000 0.296 230 G HA3 -0.200 3.765 3.960 0.008 0.000 0.296 230 G C 0.470 174.826 174.900 -0.906 0.000 1.040 230 G CA 1.020 45.363 45.100 -1.261 0.000 1.004 230 G HN 0.722 nan 8.290 nan 0.000 0.509 231 T N -3.868 110.286 114.554 -0.668 0.000 3.182 231 T HA 0.304 4.659 4.350 0.008 0.000 0.277 231 T C 1.371 175.966 174.700 -0.175 0.000 1.013 231 T CA 0.595 62.516 62.100 -0.300 0.000 0.900 231 T CB -0.346 68.448 68.868 -0.123 0.000 1.098 231 T HN 0.913 nan 8.240 nan 0.000 0.543 232 W N 0.507 121.854 121.300 0.077 0.000 3.003 232 W HA 0.471 5.136 4.660 0.008 0.000 0.257 232 W C -0.391 176.175 176.519 0.078 0.000 1.308 232 W CA -0.898 56.493 57.345 0.077 0.000 1.529 232 W CB -0.369 29.155 29.460 0.107 0.000 1.115 232 W HN -0.058 nan 8.180 nan 0.000 0.659 233 D N 0.882 121.312 120.400 0.049 0.000 2.362 233 D HA 0.176 4.821 4.640 0.008 0.000 0.242 233 D C 1.545 177.863 176.300 0.029 0.000 1.132 233 D CA 0.704 54.786 54.000 0.138 0.000 0.907 233 D CB 1.708 42.553 40.800 0.076 0.000 1.195 233 D HN 0.057 nan 8.370 nan 0.000 0.429 234 A N 1.740 124.574 122.820 0.023 0.000 1.978 234 A HA -0.219 4.106 4.320 0.008 0.000 0.220 234 A C 2.124 179.618 177.584 -0.149 0.000 1.170 234 A CA 2.297 54.312 52.037 -0.035 0.000 0.636 234 A CB -0.597 18.384 19.000 -0.031 0.000 0.810 234 A HN 0.604 nan 8.150 nan 0.000 0.448 235 S N -0.250 115.263 115.700 -0.312 0.000 2.370 235 S HA -0.154 4.321 4.470 0.008 0.000 0.226 235 S C 1.738 176.106 174.600 -0.386 0.000 1.033 235 S CA 1.607 59.429 58.200 -0.629 0.000 1.011 235 S CB -1.049 61.347 63.200 -1.339 0.000 0.852 235 S HN 0.310 nan 8.310 nan 0.000 0.457 236 V N 2.218 122.031 119.914 -0.169 0.000 2.379 236 V HA -0.097 4.027 4.120 0.008 0.000 0.245 236 V C 2.628 178.702 176.094 -0.033 0.000 1.044 236 V CA 1.992 64.282 62.300 -0.017 0.000 1.036 236 V CB -0.803 31.019 31.823 -0.001 0.000 0.664 236 V HN 0.434 nan 8.190 nan 0.000 0.453 237 K N 0.332 120.714 120.400 -0.030 0.000 2.152 237 K HA -0.158 4.167 4.320 0.008 0.000 0.206 237 K C 2.039 178.639 176.600 -0.001 0.000 1.048 237 K CA 1.295 57.579 56.287 -0.006 0.000 0.933 237 K CB -0.198 32.314 32.500 0.019 0.000 0.721 237 K HN 0.398 nan 8.250 nan 0.000 0.447 238 K N 0.300 120.690 120.400 -0.017 0.000 2.486 238 K HA -0.018 4.307 4.320 0.008 0.000 0.194 238 K C 0.028 176.675 176.600 0.078 0.000 1.033 238 K CA 0.666 56.965 56.287 0.020 0.000 1.004 238 K CB 0.095 32.585 32.500 -0.016 0.000 0.798 238 K HN 0.140 nan 8.250 nan 0.000 0.495 239 N N -0.479 118.226 118.700 0.009 0.000 2.599 239 N HA 0.079 4.824 4.740 0.008 0.000 0.309 239 N C 0.694 175.961 175.510 -0.406 0.000 1.743 239 N CA -0.252 52.717 53.050 -0.136 0.000 0.918 239 N CB 1.385 39.795 38.487 -0.128 0.000 1.339 239 N HN 0.076 nan 8.380 nan 0.000 0.493 240 G N 0.880 109.576 108.800 -0.174 0.000 2.503 240 G HA2 -0.279 3.685 3.960 0.008 0.000 0.221 240 G HA3 -0.279 3.685 3.960 0.008 0.000 0.221 240 G C 1.302 175.962 174.900 -0.401 0.000 1.131 240 G CA 0.869 45.862 45.100 -0.180 0.000 0.756 240 G HN 0.667 nan 8.290 nan 0.000 0.572 241 W N -0.223 120.697 121.300 -0.632 0.000 2.325 241 W HA -0.136 4.529 4.660 0.008 0.000 0.299 241 W C 2.053 178.338 176.519 -0.390 0.000 1.215 241 W CA 0.826 57.506 57.345 -1.108 0.000 1.244 241 W CB -1.193 27.649 29.460 -1.029 0.000 1.140 241 W HN 0.302 nan 8.180 nan 0.000 0.523 242 W N 3.794 124.162 121.300 -1.555 0.000 2.381 242 W HA -0.202 4.463 4.660 0.008 0.000 0.301 242 W C 3.028 179.213 176.519 -0.557 0.000 1.205 242 W CA 3.761 60.313 57.345 -1.321 0.000 1.285 242 W CB -0.586 27.888 29.460 -1.642 0.000 1.133 242 W HN -0.017 nan 8.180 nan 0.000 0.521 243 T N -1.427 112.792 114.554 -0.558 0.000 2.821 243 T HA -0.110 4.245 4.350 0.008 0.000 0.267 243 T C 1.915 176.247 174.700 -0.613 0.000 1.046 243 T CA 1.762 63.465 62.100 -0.662 0.000 1.139 243 T CB -0.931 67.725 68.868 -0.353 0.000 0.871 243 T HN 0.140 nan 8.240 nan 0.000 0.454 244 A N 1.560 124.152 122.820 -0.380 0.000 1.898 244 A HA -0.069 4.256 4.320 0.008 0.000 0.216 244 A C 2.195 179.617 177.584 -0.270 0.000 1.181 244 A CA 2.023 53.926 52.037 -0.225 0.000 0.620 244 A CB -1.285 17.740 19.000 0.042 0.000 0.819 244 A HN 0.883 nan 8.150 nan 0.000 0.442 245 H N -0.078 118.763 119.070 -0.383 0.000 2.353 245 H HA 0.057 4.618 4.556 0.008 0.000 0.300 245 H C 2.018 177.007 175.328 -0.566 0.000 1.090 245 H CA 2.016 57.845 56.048 -0.364 0.000 1.327 245 H CB -0.293 29.322 29.762 -0.244 0.000 1.383 245 H HN 0.349 nan 8.280 nan 0.000 0.508 246 A N 0.749 122.859 122.820 -1.182 0.000 1.908 246 A HA -0.237 4.088 4.320 0.008 0.000 0.218 246 A C 2.418 179.507 177.584 -0.826 0.000 1.181 246 A CA 1.833 53.117 52.037 -1.256 0.000 0.627 246 A CB -0.823 17.176 19.000 -1.668 0.000 0.818 246 A HN 0.747 nan 8.150 nan 0.000 0.445 247 E N -0.884 118.918 120.200 -0.662 0.000 2.051 247 E HA -0.301 4.054 4.350 0.008 0.000 0.192 247 E C 2.206 178.600 176.600 -0.343 0.000 0.991 247 E CA 1.565 57.706 56.400 -0.432 0.000 0.799 247 E CB -0.182 29.311 29.700 -0.344 0.000 0.748 247 E HN 0.569 nan 8.360 nan 0.000 0.449 248 Q N 0.752 120.355 119.800 -0.329 0.000 2.061 248 Q HA -0.199 4.146 4.340 0.008 0.000 0.204 248 Q C 2.170 178.009 176.000 -0.268 0.000 0.984 248 Q CA 2.174 57.834 55.803 -0.239 0.000 0.846 248 Q CB -0.430 28.205 28.738 -0.172 0.000 0.902 248 Q HN 0.410 nan 8.270 nan 0.000 0.421 249 M N -0.730 118.628 119.600 -0.403 0.000 2.088 249 M HA -0.234 4.251 4.480 0.008 0.000 0.256 249 M C 1.816 177.932 176.300 -0.307 0.000 1.071 249 M CA 1.786 56.860 55.300 -0.377 0.000 1.097 249 M CB -0.180 32.073 32.600 -0.578 0.000 1.315 249 M HN 0.383 nan 8.290 nan 0.000 0.406 250 L N -0.394 120.608 121.223 -0.369 0.000 2.141 250 L HA -0.199 4.145 4.340 0.008 0.000 0.209 250 L C 2.296 179.052 176.870 -0.190 0.000 1.094 250 L CA 1.175 55.815 54.840 -0.334 0.000 0.763 250 L CB -0.446 41.324 42.059 -0.483 0.000 0.908 250 L HN 0.283 nan 8.230 nan 0.000 0.437 251 K N -0.189 120.108 120.400 -0.171 0.000 2.283 251 K HA -0.147 4.178 4.320 0.008 0.000 0.202 251 K C 1.858 178.404 176.600 -0.090 0.000 1.048 251 K CA 0.946 57.168 56.287 -0.108 0.000 0.948 251 K CB 0.094 32.531 32.500 -0.106 0.000 0.742 251 K HN 0.326 nan 8.250 nan 0.000 0.458 252 E N 0.246 120.381 120.200 -0.109 0.000 2.170 252 E HA -0.038 4.317 4.350 0.008 0.000 0.191 252 E C 1.540 178.098 176.600 -0.070 0.000 0.981 252 E CA 0.551 56.902 56.400 -0.083 0.000 0.830 252 E CB 0.248 29.896 29.700 -0.087 0.000 0.775 252 E HN 0.190 nan 8.360 nan 0.000 0.470 253 L N 0.101 121.272 121.223 -0.085 0.000 2.446 253 L HA 0.072 4.417 4.340 0.008 0.000 0.219 253 L C 0.073 176.923 176.870 -0.034 0.000 1.116 253 L CA 0.166 54.969 54.840 -0.062 0.000 0.844 253 L CB 0.809 42.820 42.059 -0.081 0.000 0.970 253 L HN -0.109 nan 8.230 nan 0.000 0.457 254 V N 0.083 119.978 119.914 -0.032 0.000 2.443 254 V HA 0.278 4.402 4.120 0.008 0.000 0.272 254 V C -2.411 173.675 176.094 -0.012 0.000 1.002 254 V CA -1.533 60.765 62.300 -0.004 0.000 0.840 254 V CB 0.873 32.722 31.823 0.043 0.000 1.042 254 V HN -0.083 nan 8.190 nan 0.000 0.446 255 P HA 0.065 nan 4.420 nan 0.000 0.257 255 P C 1.223 178.515 177.300 -0.014 0.000 1.162 255 P CA 1.950 65.040 63.100 -0.016 0.000 0.762 255 P CB 0.377 32.071 31.700 -0.011 0.000 0.753 256 G N 1.957 110.746 108.800 -0.019 0.000 2.175 256 G HA2 -0.285 3.680 3.960 0.008 0.000 0.265 256 G HA3 -0.285 3.680 3.960 0.008 0.000 0.265 256 G C 0.396 175.281 174.900 -0.025 0.000 0.979 256 G CA 0.053 45.141 45.100 -0.020 0.000 0.663 256 G HN 0.668 nan 8.290 nan 0.000 0.533 257 V N 0.669 120.574 119.914 -0.015 0.000 2.901 257 V HA 0.466 4.591 4.120 0.008 0.000 0.307 257 V C 0.973 177.059 176.094 -0.014 0.000 1.084 257 V CA 0.796 63.096 62.300 0.001 0.000 1.184 257 V CB 0.969 32.833 31.823 0.069 0.000 0.941 257 V HN 1.540 nan 8.190 nan 0.000 0.493 258 A N 7.588 130.393 122.820 -0.026 0.000 2.306 258 A HA 0.819 5.144 4.320 0.008 0.000 0.330 258 A C -0.713 176.952 177.584 0.135 0.000 1.146 258 A CA -0.690 51.330 52.037 -0.028 0.000 0.827 258 A CB 0.886 19.721 19.000 -0.274 0.000 1.178 258 A HN 0.688 nan 8.150 nan 0.000 0.490 259 I N 2.720 123.371 120.570 0.136 0.000 2.534 259 I HA 0.209 4.384 4.170 0.008 0.000 0.288 259 I C -0.531 175.506 176.117 -0.134 0.000 1.077 259 I CA -0.727 60.636 61.300 0.106 0.000 1.051 259 I CB 1.548 39.546 38.000 -0.004 0.000 1.234 259 I HN 0.909 nan 8.210 nan 0.000 0.425 260 N N 3.923 122.501 118.700 -0.204 0.000 2.444 260 N HA 0.024 4.769 4.740 0.008 0.000 0.255 260 N C 0.894 176.083 175.510 -0.535 0.000 1.255 260 N CA 0.001 52.605 53.050 -0.744 0.000 0.933 260 N CB 1.006 39.129 38.487 -0.606 0.000 1.143 260 N HN 0.593 nan 8.380 nan 0.000 0.453 261 S N 0.839 116.209 115.700 -0.550 0.000 2.423 261 S HA -0.158 4.317 4.470 0.008 0.000 0.231 261 S C 1.703 175.969 174.600 -0.557 0.000 1.014 261 S CA 0.558 58.500 58.200 -0.430 0.000 0.965 261 S CB -0.357 62.658 63.200 -0.308 0.000 0.785 261 S HN 0.712 nan 8.310 nan 0.000 0.495 262 R N 0.469 120.651 120.500 -0.530 0.000 2.200 262 R HA -0.040 4.305 4.340 0.008 0.000 0.234 262 R C 2.204 178.226 176.300 -0.464 0.000 1.127 262 R CA 1.203 56.928 56.100 -0.626 0.000 0.989 262 R CB -0.466 29.600 30.300 -0.390 0.000 0.869 262 R HN 0.547 nan 8.270 nan 0.000 0.459 263 L N 0.514 121.508 121.223 -0.381 0.000 2.093 263 L HA -0.033 4.312 4.340 0.008 0.000 0.208 263 L C 0.285 176.928 176.870 -0.378 0.000 1.085 263 L CA 1.473 56.089 54.840 -0.374 0.000 0.755 263 L CB 0.001 41.722 42.059 -0.563 0.000 0.904 263 L HN -0.044 nan 8.230 nan 0.000 0.435 264 R N 0.854 121.119 120.500 -0.391 0.000 2.312 264 R HA 0.647 4.992 4.340 0.008 0.000 0.311 264 R C -0.681 175.479 176.300 -0.234 0.000 1.004 264 R CA 0.244 56.152 56.100 -0.320 0.000 0.902 264 R CB 1.232 31.346 30.300 -0.311 0.000 1.073 264 R HN 0.304 nan 8.270 nan 0.000 0.457 265 A N 2.573 125.296 122.820 -0.161 0.000 2.371 265 A HA 0.388 4.712 4.320 0.008 0.000 0.311 265 A C -0.529 177.039 177.584 -0.026 0.000 1.068 265 A CA -0.895 51.094 52.037 -0.081 0.000 0.744 265 A CB 1.240 20.206 19.000 -0.055 0.000 1.239 265 A HN 0.737 nan 8.150 nan 0.000 0.435 266 D N 0.660 121.074 120.400 0.024 0.000 2.478 266 D HA 0.188 4.833 4.640 0.008 0.000 0.269 266 D C 0.039 176.432 176.300 0.156 0.000 1.232 266 D CA -0.255 53.802 54.000 0.096 0.000 1.059 266 D CB 0.143 40.985 40.800 0.071 0.000 1.104 266 D HN 0.346 nan 8.370 nan 0.000 0.566 267 D N -1.073 119.470 120.400 0.238 0.000 2.280 267 D HA -0.155 4.490 4.640 0.008 0.000 0.206 267 D C 1.111 177.507 176.300 0.161 0.000 0.988 267 D CA 1.391 55.556 54.000 0.276 0.000 0.886 267 D CB -0.042 40.876 40.800 0.196 0.000 0.914 267 D HN 0.254 nan 8.370 nan 0.000 0.473 268 K N -1.506 118.958 120.400 0.108 0.000 2.355 268 K HA 0.319 4.643 4.320 0.008 0.000 0.198 268 K C 1.033 177.671 176.600 0.063 0.000 1.039 268 K CA 0.492 56.825 56.287 0.076 0.000 1.075 268 K CB 0.992 33.528 32.500 0.059 0.000 0.870 268 K HN 0.082 nan 8.250 nan 0.000 0.540 269 G N 1.077 109.915 108.800 0.063 0.000 2.141 269 G HA2 -0.303 3.662 3.960 0.008 0.000 0.242 269 G HA3 -0.303 3.662 3.960 0.008 0.000 0.242 269 G C -0.165 174.764 174.900 0.047 0.000 0.982 269 G CA 0.101 45.228 45.100 0.046 0.000 0.662 269 G HN 0.210 nan 8.290 nan 0.000 0.527 270 K N 0.652 121.083 120.400 0.052 0.000 2.368 270 K HA 0.400 4.724 4.320 0.008 0.000 0.282 270 K C 0.825 177.455 176.600 0.049 0.000 1.035 270 K CA -0.300 56.023 56.287 0.061 0.000 0.973 270 K CB 0.311 32.851 32.500 0.066 0.000 0.957 270 K HN 0.335 nan 8.250 nan 0.000 0.474 271 R N 1.969 122.512 120.500 0.072 0.000 2.643 271 R HA 0.239 4.584 4.340 0.008 0.000 0.272 271 R C 0.512 176.865 176.300 0.088 0.000 0.995 271 R CA -0.747 55.368 56.100 0.026 0.000 1.032 271 R CB 1.028 31.355 30.300 0.044 0.000 1.126 271 R HN 0.857 nan 8.270 nan 0.000 0.505 272 H N -0.101 118.891 119.070 -0.130 0.000 4.891 272 H HA -0.257 4.304 4.556 0.008 0.000 0.059 272 H C -0.368 174.632 175.328 -0.547 0.000 0.587 272 H CA 2.164 58.021 56.048 -0.318 0.000 0.970 272 H CB -1.014 28.607 29.762 -0.236 0.000 0.535 272 H HN 0.397 nan 8.280 nan 0.000 0.802 273 F N 3.345 123.295 119.950 -0.001 0.000 2.443 273 F HA 0.295 4.826 4.527 0.008 0.000 0.335 273 F C 0.850 176.621 175.800 -0.049 0.000 1.104 273 F CA -0.593 57.357 58.000 -0.083 0.000 1.013 273 F CB 1.139 40.064 39.000 -0.125 0.000 1.136 273 F HN 0.195 nan 8.300 nan 0.000 0.470 274 D N 0.068 120.532 120.400 0.106 0.000 2.414 274 D HA 0.079 4.724 4.640 0.008 0.000 0.259 274 D C 0.895 177.240 176.300 0.075 0.000 1.269 274 D CA -0.459 53.580 54.000 0.065 0.000 1.028 274 D CB 0.238 41.056 40.800 0.030 0.000 1.093 274 D HN 0.330 nan 8.370 nan 0.000 0.545 275 S N -1.072 114.659 115.700 0.052 0.000 2.474 275 S HA -0.073 4.401 4.470 0.008 0.000 0.235 275 S C 0.910 175.530 174.600 0.033 0.000 0.997 275 S CA 0.274 58.499 58.200 0.042 0.000 0.949 275 S CB -0.458 62.764 63.200 0.036 0.000 0.766 275 S HN 0.409 nan 8.310 nan 0.000 0.517 276 N N 0.809 119.530 118.700 0.035 0.000 2.314 276 N HA 0.152 4.896 4.740 0.008 0.000 0.200 276 N C 1.166 176.698 175.510 0.037 0.000 1.135 276 N CA 0.618 53.687 53.050 0.031 0.000 0.835 276 N CB 0.354 38.857 38.487 0.027 0.000 0.989 276 N HN 0.449 nan 8.380 nan 0.000 0.478 277 G N 1.043 109.871 108.800 0.047 0.000 2.155 277 G HA2 -0.335 3.630 3.960 0.008 0.000 0.257 277 G HA3 -0.335 3.630 3.960 0.008 0.000 0.257 277 G C 0.141 175.102 174.900 0.102 0.000 0.983 277 G CA -0.026 45.093 45.100 0.032 0.000 0.676 277 G HN 0.333 nan 8.290 nan 0.000 0.528 278 R N -0.599 119.973 120.500 0.121 0.000 2.349 278 R HA 0.540 4.885 4.340 0.008 0.000 0.299 278 R C 0.254 176.610 176.300 0.093 0.000 1.027 278 R CA -0.899 55.270 56.100 0.114 0.000 0.958 278 R CB 1.330 31.663 30.300 0.057 0.000 1.047 278 R HN 0.220 nan 8.270 nan 0.000 0.468 279 L N 3.405 124.620 121.223 -0.014 0.000 2.410 279 L HA 0.198 4.542 4.340 0.008 0.000 0.273 279 L C -0.370 176.334 176.870 -0.275 0.000 1.152 279 L CA 0.804 55.414 54.840 -0.384 0.000 0.855 279 L CB 0.570 42.306 42.059 -0.539 0.000 1.129 279 L HN 0.536 nan 8.230 nan 0.000 0.463 280 M N 4.036 123.426 119.600 -0.350 0.000 2.528 280 M HA 0.608 5.093 4.480 0.008 0.000 0.318 280 M C 0.847 176.974 176.300 -0.288 0.000 1.195 280 M CA 0.111 55.259 55.300 -0.253 0.000 1.000 280 M CB 1.493 33.956 32.600 -0.229 0.000 1.615 280 M HN 0.910 nan 8.290 nan 0.000 0.469 281 G N 1.331 109.990 108.800 -0.235 0.000 2.598 281 G HA2 -0.202 3.762 3.960 0.008 0.000 0.244 281 G HA3 -0.202 3.762 3.960 0.008 0.000 0.244 281 G C -0.268 174.527 174.900 -0.175 0.000 1.302 281 G CA 0.008 44.966 45.100 -0.237 0.000 0.903 281 G HN 0.771 nan 8.290 nan 0.000 0.575 282 D N -0.525 119.780 120.400 -0.158 0.000 2.423 282 D HA 0.270 4.915 4.640 0.008 0.000 0.208 282 D C 0.588 176.975 176.300 0.144 0.000 1.068 282 D CA 1.830 55.828 54.000 -0.004 0.000 0.860 282 D CB 0.598 41.418 40.800 0.033 0.000 0.992 282 D HN 0.668 nan 8.370 nan 0.000 0.504 283 Y N -1.548 118.733 120.300 -0.031 0.000 2.604 283 Y HA 0.413 4.968 4.550 0.008 0.000 0.331 283 Y C -0.746 175.257 175.900 0.171 0.000 1.158 283 Y CA -1.313 56.867 58.100 0.132 0.000 1.056 283 Y CB 0.899 39.452 38.460 0.156 0.000 1.330 283 Y HN -0.400 nan 8.280 nan 0.000 0.457 284 E N 1.685 122.132 120.200 0.411 0.000 2.338 284 E HA 0.347 4.701 4.350 0.008 0.000 0.272 284 E C -0.654 176.267 176.600 0.535 0.000 1.029 284 E CA 0.268 56.840 56.400 0.286 0.000 0.872 284 E CB 1.336 31.286 29.700 0.417 0.000 1.015 284 E HN 0.779 nan 8.360 nan 0.000 0.417 285 S N 1.952 117.862 115.700 0.351 0.000 2.472 285 S HA 0.347 4.822 4.470 0.008 0.000 0.191 285 S C 0.549 175.381 174.600 0.386 0.000 1.244 285 S CA -0.296 58.217 58.200 0.520 0.000 1.227 285 S CB 0.509 63.980 63.200 0.452 0.000 1.381 285 S HN 0.446 nan 8.310 nan 0.000 0.394 286 G N 0.280 109.199 108.800 0.199 0.000 2.850 286 G HA2 0.230 4.195 3.960 0.008 0.000 0.211 286 G HA3 0.230 4.195 3.960 0.008 0.000 0.211 286 G C -0.140 174.779 174.900 0.032 0.000 1.124 286 G CA -0.232 44.836 45.100 -0.054 0.000 0.769 286 G HN 0.568 nan 8.290 nan 0.000 0.535 287 Y N 1.905 122.384 120.300 0.297 0.000 2.436 287 Y HA 0.432 4.987 4.550 0.008 0.000 0.343 287 Y C 0.545 176.659 175.900 0.357 0.000 1.008 287 Y CA -0.414 57.846 58.100 0.267 0.000 1.241 287 Y CB 0.733 39.334 38.460 0.235 0.000 1.153 287 Y HN 0.244 nan 8.280 nan 0.000 0.521 288 Q N 2.925 122.983 119.800 0.430 0.000 2.403 288 Q HA 0.535 4.880 4.340 0.008 0.000 0.267 288 Q C -0.120 176.048 176.000 0.280 0.000 0.991 288 Q CA -1.078 54.979 55.803 0.423 0.000 0.906 288 Q CB 2.162 31.260 28.738 0.600 0.000 1.422 288 Q HN 0.785 nan 8.270 nan 0.000 0.400 289 R N -0.544 120.064 120.500 0.180 0.000 1.656 289 R HA -0.180 4.164 4.340 0.008 0.000 0.093 289 R C -0.084 176.267 176.300 0.085 0.000 0.929 289 R CA 2.246 58.399 56.100 0.088 0.000 1.941 289 R CB -1.383 28.965 30.300 0.080 0.000 0.482 289 R HN 0.937 nan 8.270 nan 0.000 0.706 290 R N 2.497 123.083 120.500 0.145 0.000 2.668 290 R HA 0.679 5.024 4.340 0.008 0.000 0.279 290 R C -0.301 176.106 176.300 0.179 0.000 0.976 290 R CA -0.556 55.632 56.100 0.146 0.000 0.978 290 R CB 1.309 31.712 30.300 0.172 0.000 1.133 290 R HN 0.151 nan 8.270 nan 0.000 0.484 291 L N 1.753 122.987 121.223 0.018 0.000 2.341 291 L HA 0.519 4.864 4.340 0.008 0.000 0.267 291 L C -2.105 174.615 176.870 -0.250 0.000 1.009 291 L CA -2.613 52.077 54.840 -0.250 0.000 0.819 291 L CB 2.510 44.190 42.059 -0.631 0.000 1.323 291 L HN 0.523 nan 8.230 nan 0.000 0.425 292 P HA -0.017 nan 4.420 nan 0.000 0.266 292 P C -1.068 176.232 177.300 -0.000 0.000 1.195 292 P CA -0.123 62.774 63.100 -0.337 0.000 0.768 292 P CB 0.498 31.786 31.700 -0.687 0.000 0.838 293 D N 3.722 124.143 120.400 0.035 0.000 2.450 293 D HA 0.040 4.685 4.640 0.008 0.000 0.247 293 D C -1.378 174.953 176.300 0.052 0.000 1.162 293 D CA -1.388 52.652 54.000 0.067 0.000 0.879 293 D CB 0.479 41.300 40.800 0.034 0.000 1.163 293 D HN 0.182 nan 8.370 nan 0.000 0.472 294 P HA -0.076 nan 4.420 nan 0.000 0.230 294 P C 0.726 178.041 177.300 0.026 0.000 1.158 294 P CA 0.349 63.467 63.100 0.029 0.000 0.769 294 P CB 0.363 32.035 31.700 -0.046 0.000 0.807 295 V N -0.629 119.288 119.914 0.005 0.000 2.788 295 V HA 0.064 4.189 4.120 0.008 0.000 0.241 295 V C 1.913 178.009 176.094 0.004 0.000 1.083 295 V CA 1.362 63.666 62.300 0.007 0.000 1.103 295 V CB -0.475 31.343 31.823 -0.008 0.000 0.800 295 V HN 0.024 nan 8.190 nan 0.000 0.476 296 K N -0.236 120.163 120.400 -0.002 0.000 2.352 296 K HA 0.104 4.429 4.320 0.008 0.000 0.194 296 K C 0.078 176.667 176.600 -0.018 0.000 1.038 296 K CA 0.446 56.730 56.287 -0.005 0.000 1.023 296 K CB 0.356 32.856 32.500 0.000 0.000 0.840 296 K HN 0.315 nan 8.250 nan 0.000 0.519 297 D N 0.926 121.306 120.400 -0.033 0.000 2.772 297 D HA 0.106 4.751 4.640 0.008 0.000 0.272 297 D C 0.759 176.976 176.300 -0.139 0.000 1.314 297 D CA 0.008 53.970 54.000 -0.063 0.000 0.835 297 D CB 0.439 41.210 40.800 -0.048 0.000 1.080 297 D HN 0.037 nan 8.370 nan 0.000 0.482 298 L N 0.715 121.857 121.223 -0.135 0.000 2.633 298 L HA -0.110 4.235 4.340 0.008 0.000 0.235 298 L C 2.540 179.233 176.870 -0.294 0.000 1.163 298 L CA 0.742 55.445 54.840 -0.229 0.000 0.859 298 L CB -0.349 41.614 42.059 -0.160 0.000 0.973 298 L HN 0.083 nan 8.230 nan 0.000 0.451 299 K N 0.762 121.013 120.400 -0.248 0.000 2.209 299 K HA -0.135 4.190 4.320 0.008 0.000 0.204 299 K C 1.845 177.969 176.600 -0.794 0.000 1.048 299 K CA 1.798 57.886 56.287 -0.332 0.000 0.940 299 K CB -0.662 31.763 32.500 -0.125 0.000 0.729 299 K HN 0.343 nan 8.250 nan 0.000 0.451 300 V N 0.805 120.293 119.914 -0.710 0.000 2.568 300 V HA -0.218 3.907 4.120 0.008 0.000 0.253 300 V C 2.498 178.099 176.094 -0.822 0.000 1.072 300 V CA 2.120 63.809 62.300 -1.017 0.000 1.084 300 V CB -1.731 29.587 31.823 -0.841 0.000 0.676 300 V HN 0.569 nan 8.190 nan 0.000 0.469 301 T N -1.488 112.759 114.554 -0.511 0.000 3.051 301 T HA -0.168 4.187 4.350 0.008 0.000 0.269 301 T C 1.634 176.205 174.700 -0.215 0.000 1.127 301 T CA 1.547 63.474 62.100 -0.288 0.000 1.107 301 T CB -0.575 67.995 68.868 -0.497 0.000 0.898 301 T HN 0.666 nan 8.240 nan 0.000 0.517 302 Q N 0.190 119.747 119.800 -0.406 0.000 2.403 302 Q HA 0.247 4.592 4.340 0.008 0.000 0.203 302 Q C -0.324 175.766 176.000 0.150 0.000 0.932 302 Q CA -0.126 55.612 55.803 -0.109 0.000 0.945 302 Q CB 0.042 28.765 28.738 -0.025 0.000 1.045 302 Q HN 0.929 nan 8.270 nan 0.000 0.511 303 W N -1.679 119.781 121.300 0.268 0.000 3.062 303 W HA 0.495 5.160 4.660 0.009 0.000 0.336 303 W C -1.262 175.501 176.519 0.408 0.000 1.224 303 W CA -1.259 56.265 57.345 0.298 0.000 1.159 303 W CB 0.452 30.089 29.460 0.296 0.000 1.454 303 W HN -0.335 nan 8.180 nan 0.000 0.569 304 D N 2.222 122.989 120.400 0.611 0.000 2.382 304 D HA 0.180 4.825 4.640 0.008 0.000 0.245 304 D C -0.103 176.692 176.300 0.826 0.000 1.120 304 D CA 0.799 55.106 54.000 0.512 0.000 0.890 304 D CB 0.528 41.523 40.800 0.325 0.000 1.201 304 D HN 0.552 nan 8.370 nan 0.000 0.433 305 W N 0.779 122.403 121.300 0.540 0.000 3.066 305 W HA 0.527 5.191 4.660 0.007 0.000 0.330 305 W C -1.380 175.482 176.519 0.572 0.000 1.253 305 W CA -0.884 56.850 57.345 0.649 0.000 1.187 305 W CB 1.117 30.981 29.460 0.673 0.000 1.434 305 W HN 0.293 nan 8.180 nan 0.000 0.572 306 E N 1.446 122.180 120.200 0.891 0.000 2.291 306 E HA 0.560 4.915 4.350 0.008 0.000 0.276 306 E C -1.476 175.609 176.600 0.807 0.000 0.896 306 E CA -0.453 56.325 56.400 0.630 0.000 0.774 306 E CB 2.211 32.323 29.700 0.686 0.000 1.227 306 E HN 0.662 nan 8.360 nan 0.000 0.413 307 A N 2.869 126.060 122.820 0.619 0.000 2.303 307 A HA 0.657 4.981 4.320 0.008 0.000 0.317 307 A C -0.693 177.194 177.584 0.504 0.000 1.149 307 A CA -0.522 51.889 52.037 0.623 0.000 0.822 307 A CB 0.767 20.079 19.000 0.520 0.000 1.131 307 A HN 0.700 nan 8.150 nan 0.000 0.493 308 C N 1.815 121.453 119.300 0.564 0.000 2.498 308 C HA 0.812 5.277 4.460 0.008 0.000 0.316 308 C C -0.029 175.256 174.990 0.492 0.000 1.209 308 C CA -0.510 58.840 59.018 0.552 0.000 1.518 308 C CB 0.186 28.343 27.740 0.695 0.000 2.147 308 C HN 0.961 nan 8.230 nan 0.000 0.483 309 M N 1.416 121.159 119.600 0.239 0.000 2.550 309 M HA 0.800 5.285 4.480 0.008 0.000 0.292 309 M C -0.266 175.812 176.300 -0.370 0.000 1.221 309 M CA -0.132 55.140 55.300 -0.046 0.000 0.873 309 M CB 1.916 34.496 32.600 -0.033 0.000 1.727 309 M HN 0.618 nan 8.290 nan 0.000 0.459 310 T N -0.959 113.232 114.554 -0.604 0.000 2.943 310 T HA 0.606 4.960 4.350 0.008 0.000 0.284 310 T C 0.805 175.199 174.700 -0.511 0.000 1.015 310 T CA -0.935 60.717 62.100 -0.747 0.000 1.042 310 T CB 1.287 69.540 68.868 -1.024 0.000 1.055 310 T HN 0.736 nan 8.240 nan 0.000 0.500 311 I N 0.697 120.950 120.570 -0.529 0.000 2.296 311 I HA 0.107 4.282 4.170 0.008 0.000 0.242 311 I C -1.298 174.416 176.117 -0.672 0.000 1.087 311 I CA -0.384 60.607 61.300 -0.514 0.000 1.393 311 I CB -0.939 36.818 38.000 -0.405 0.000 1.093 311 I HN 0.458 nan 8.210 nan 0.000 0.421 312 P HA -0.024 nan 4.420 nan 0.000 0.293 312 P C 0.592 177.580 177.300 -0.520 0.000 1.298 312 P CA 0.167 62.771 63.100 -0.826 0.000 0.757 312 P CB 0.615 31.657 31.700 -1.098 0.000 1.262 313 E N -0.345 119.630 120.200 -0.375 0.000 2.031 313 E HA -0.215 4.140 4.350 0.008 0.000 0.193 313 E C 0.303 176.740 176.600 -0.271 0.000 0.994 313 E CA 1.299 57.554 56.400 -0.241 0.000 0.800 313 E CB -0.065 29.542 29.700 -0.154 0.000 0.752 313 E HN 0.281 nan 8.360 nan 0.000 0.447 314 N N 0.136 118.661 118.700 -0.291 0.000 2.700 314 N HA 0.052 4.797 4.740 0.008 0.000 0.242 314 N C -2.115 173.279 175.510 -0.193 0.000 1.541 314 N CA -0.150 52.763 53.050 -0.229 0.000 0.764 314 N CB 0.715 39.156 38.487 -0.076 0.000 1.319 314 N HN -0.063 nan 8.380 nan 0.000 0.518 315 Q N 0.543 120.125 119.800 -0.363 0.000 2.274 315 Q HA 0.272 4.617 4.340 0.008 0.000 0.268 315 Q C -0.179 175.637 176.000 -0.306 0.000 1.015 315 Q CA -0.363 55.343 55.803 -0.163 0.000 0.775 315 Q CB 1.147 29.829 28.738 -0.094 0.000 1.256 315 Q HN 0.446 nan 8.270 nan 0.000 0.442 316 W N 1.660 122.887 121.300 -0.122 0.000 2.846 316 W HA 0.266 4.931 4.660 0.008 0.000 0.273 316 W C 1.363 177.800 176.519 -0.137 0.000 1.081 316 W CA 0.447 57.564 57.345 -0.380 0.000 1.692 316 W CB -0.179 28.701 29.460 -0.965 0.000 1.106 316 W HN 0.655 nan 8.180 nan 0.000 0.577 317 G N -0.180 108.703 108.800 0.138 0.000 2.636 317 G HA2 0.062 4.027 3.960 0.008 0.000 0.246 317 G HA3 0.062 4.027 3.960 0.008 0.000 0.246 317 G C -1.377 173.809 174.900 0.477 0.000 1.216 317 G CA -0.572 44.739 45.100 0.351 0.000 0.854 317 G HN 0.072 nan 8.290 nan 0.000 0.572 318 Y N 1.434 122.026 120.300 0.487 0.000 2.677 318 Y HA 0.136 4.690 4.550 0.008 0.000 0.335 318 Y C 0.443 176.578 175.900 0.391 0.000 1.162 318 Y CA 0.054 58.381 58.100 0.378 0.000 1.483 318 Y CB 0.015 38.655 38.460 0.299 0.000 1.209 318 Y HN 0.505 nan 8.280 nan 0.000 0.528 319 H N 7.334 126.265 119.070 -0.232 0.000 2.466 319 H HA 0.198 4.759 4.556 0.008 0.000 0.338 319 H C 0.512 175.481 175.328 -0.598 0.000 1.091 319 H CA -0.510 55.444 56.048 -0.157 0.000 1.207 319 H CB 1.598 31.445 29.762 0.142 0.000 1.466 319 H HN 0.913 nan 8.280 nan 0.000 0.493 320 K N 2.272 122.496 120.400 -0.293 0.000 2.283 320 K HA -0.083 4.242 4.320 0.008 0.000 0.202 320 K C -0.122 176.534 176.600 0.093 0.000 1.048 320 K CA 0.993 57.202 56.287 -0.130 0.000 0.948 320 K CB 0.493 33.059 32.500 0.112 0.000 0.742 320 K HN 0.154 nan 8.250 nan 0.000 0.458 321 D N -0.026 120.627 120.400 0.423 0.000 2.458 321 D HA 0.071 4.716 4.640 0.008 0.000 0.258 321 D C -0.581 175.866 176.300 0.244 0.000 1.134 321 D CA -0.765 53.402 54.000 0.278 0.000 0.915 321 D CB 0.112 41.074 40.800 0.269 0.000 1.028 321 D HN 0.140 nan 8.370 nan 0.000 0.508 322 W N 1.815 123.078 121.300 -0.061 0.000 2.961 322 W HA -0.023 4.642 4.660 0.008 0.000 0.240 322 W C 2.166 178.613 176.519 -0.121 0.000 1.305 322 W CA 0.425 57.695 57.345 -0.125 0.000 1.465 322 W CB -0.650 28.742 29.460 -0.113 0.000 1.135 322 W HN 0.435 nan 8.180 nan 0.000 0.688 323 S N -1.002 114.758 115.700 0.101 0.000 2.522 323 S HA -0.053 4.422 4.470 0.008 0.000 0.227 323 S C 1.671 176.259 174.600 -0.019 0.000 0.986 323 S CA 0.444 58.662 58.200 0.030 0.000 0.929 323 S CB -0.530 62.694 63.200 0.041 0.000 0.769 323 S HN 0.271 nan 8.310 nan 0.000 0.529 324 L N 1.844 123.037 121.223 -0.051 0.000 2.275 324 L HA 0.106 4.451 4.340 0.008 0.000 0.215 324 L C 1.292 178.095 176.870 -0.112 0.000 1.119 324 L CA 0.677 55.464 54.840 -0.087 0.000 0.790 324 L CB -0.607 41.372 42.059 -0.134 0.000 0.919 324 L HN 0.600 nan 8.230 nan 0.000 0.443 325 S N -3.119 112.493 115.700 -0.147 0.000 2.671 325 S HA 0.298 4.772 4.470 0.008 0.000 0.277 325 S C -1.003 173.517 174.600 -0.133 0.000 1.165 325 S CA -0.848 57.273 58.200 -0.133 0.000 0.822 325 S CB 1.125 64.215 63.200 -0.183 0.000 1.150 325 S HN 0.026 nan 8.310 nan 0.000 0.479 326 Y N 1.586 121.781 120.300 -0.175 0.000 2.632 326 Y HA 0.441 4.995 4.550 0.008 0.000 0.329 326 Y C -0.473 175.287 175.900 -0.233 0.000 1.174 326 Y CA 0.085 58.086 58.100 -0.164 0.000 1.469 326 Y CB 0.339 38.718 38.460 -0.134 0.000 1.242 326 Y HN 0.540 nan 8.280 nan 0.000 0.540 327 V N 7.850 127.126 119.914 -1.063 0.000 2.350 327 V HA 0.223 4.348 4.120 0.008 0.000 0.276 327 V C -0.160 175.358 176.094 -0.960 0.000 1.028 327 V CA -1.256 60.530 62.300 -0.856 0.000 0.860 327 V CB 1.020 32.535 31.823 -0.513 0.000 0.990 327 V HN 0.663 nan 8.190 nan 0.000 0.453 328 K N 2.874 122.953 120.400 -0.535 0.000 2.436 328 K HA 0.241 4.566 4.320 0.008 0.000 0.275 328 K C 0.743 177.240 176.600 -0.171 0.000 0.999 328 K CA -0.050 56.107 56.287 -0.216 0.000 0.980 328 K CB 0.542 32.971 32.500 -0.119 0.000 0.919 328 K HN 0.876 nan 8.250 nan 0.000 0.484 329 T N -0.225 114.297 114.554 -0.053 0.000 2.816 329 T HA 0.154 4.509 4.350 0.008 0.000 0.282 329 T C -1.876 172.810 174.700 -0.023 0.000 0.993 329 T CA -1.853 60.232 62.100 -0.025 0.000 0.994 329 T CB 1.076 69.959 68.868 0.025 0.000 1.025 329 T HN 0.220 nan 8.240 nan 0.000 0.529 330 P HA -0.009 nan 4.420 nan 0.000 0.215 330 P C 1.606 178.881 177.300 -0.040 0.000 1.153 330 P CA 0.936 64.025 63.100 -0.019 0.000 0.853 330 P CB -0.101 31.604 31.700 0.009 0.000 0.788 331 I N -0.478 120.084 120.570 -0.014 0.000 2.226 331 I HA -0.251 3.924 4.170 0.008 0.000 0.245 331 I C 2.263 178.385 176.117 0.008 0.000 1.100 331 I CA 1.553 62.855 61.300 0.004 0.000 1.374 331 I CB -0.640 37.391 38.000 0.051 0.000 1.057 331 I HN -0.000 nan 8.210 nan 0.000 0.413 332 E N 0.166 120.365 120.200 -0.001 0.000 2.097 332 E HA -0.214 4.141 4.350 0.008 0.000 0.196 332 E C 2.265 178.821 176.600 -0.074 0.000 1.000 332 E CA 1.607 57.992 56.400 -0.026 0.000 0.804 332 E CB -0.079 29.636 29.700 0.025 0.000 0.740 332 E HN 0.335 nan 8.360 nan 0.000 0.454 333 V N 0.996 120.864 119.914 -0.078 0.000 2.379 333 V HA -0.206 3.919 4.120 0.008 0.000 0.245 333 V C 2.198 178.213 176.094 -0.131 0.000 1.044 333 V CA 1.285 63.525 62.300 -0.100 0.000 1.036 333 V CB -0.336 31.430 31.823 -0.094 0.000 0.664 333 V HN 0.237 nan 8.190 nan 0.000 0.453 334 I N 0.394 120.870 120.570 -0.156 0.000 2.208 334 I HA -0.268 3.906 4.170 0.008 0.000 0.245 334 I C 2.504 178.482 176.117 -0.232 0.000 1.097 334 I CA 1.931 63.079 61.300 -0.254 0.000 1.363 334 I CB -0.468 37.223 38.000 -0.516 0.000 1.051 334 I HN 0.393 nan 8.210 nan 0.000 0.413 335 D N 1.158 121.386 120.400 -0.286 0.000 2.116 335 D HA -0.224 4.421 4.640 0.008 0.000 0.193 335 D C 2.312 178.354 176.300 -0.430 0.000 0.998 335 D CA 1.608 55.171 54.000 -0.727 0.000 0.836 335 D CB 0.037 40.438 40.800 -0.665 0.000 0.951 335 D HN 0.305 nan 8.370 nan 0.000 0.449 336 R N -0.145 120.212 120.500 -0.238 0.000 2.092 336 R HA -0.045 4.300 4.340 0.008 0.000 0.231 336 R C 2.701 178.899 176.300 -0.170 0.000 1.119 336 R CA 0.760 56.760 56.100 -0.167 0.000 0.970 336 R CB -0.159 30.072 30.300 -0.115 0.000 0.864 336 R HN 0.309 nan 8.270 nan 0.000 0.440 337 I N 0.157 120.631 120.570 -0.159 0.000 2.127 337 I HA -0.294 3.880 4.170 0.008 0.000 0.241 337 I C 2.234 178.268 176.117 -0.139 0.000 1.075 337 I CA 1.358 62.587 61.300 -0.120 0.000 1.334 337 I CB -0.321 37.625 38.000 -0.090 0.000 1.040 337 I HN -0.029 nan 8.210 nan 0.000 0.405 338 V N 0.191 119.995 119.914 -0.183 0.000 2.343 338 V HA -0.348 3.777 4.120 0.008 0.000 0.247 338 V C 2.389 178.222 176.094 -0.434 0.000 1.051 338 V CA 2.287 64.480 62.300 -0.178 0.000 1.036 338 V CB -1.104 30.725 31.823 0.010 0.000 0.654 338 V HN 0.518 nan 8.190 nan 0.000 0.451 339 H N 0.470 118.963 119.070 -0.961 0.000 2.265 339 H HA -0.291 4.270 4.556 0.009 0.000 0.293 339 H C 2.283 177.429 175.328 -0.302 0.000 1.089 339 H CA 2.012 57.478 56.048 -0.970 0.000 1.244 339 H CB -0.053 29.320 29.762 -0.648 0.000 1.355 339 H HN 0.406 nan 8.280 nan 0.000 0.485 340 A N 0.221 123.034 122.820 -0.013 0.000 1.859 340 A HA -0.202 4.122 4.320 0.008 0.000 0.217 340 A C 2.728 180.281 177.584 -0.051 0.000 1.198 340 A CA 2.117 54.167 52.037 0.021 0.000 0.629 340 A CB -1.126 17.808 19.000 -0.110 0.000 0.830 340 A HN 0.359 nan 8.150 nan 0.000 0.446 341 V N 1.029 120.898 119.914 -0.074 0.000 2.332 341 V HA -0.276 3.849 4.120 0.008 0.000 0.248 341 V C 2.962 179.107 176.094 0.085 0.000 1.055 341 V CA 2.502 64.787 62.300 -0.025 0.000 1.038 341 V CB -1.075 30.747 31.823 -0.002 0.000 0.651 341 V HN 0.861 nan 8.190 nan 0.000 0.450 342 S N -0.692 115.074 115.700 0.111 0.000 2.469 342 S HA -0.113 4.362 4.470 0.008 0.000 0.238 342 S C 1.435 176.249 174.600 0.356 0.000 0.998 342 S CA 1.448 59.789 58.200 0.234 0.000 0.957 342 S CB -0.433 62.906 63.200 0.232 0.000 0.764 342 S HN 0.604 nan 8.310 nan 0.000 0.514 343 M N 0.747 120.537 119.600 0.316 0.000 2.685 343 M HA 0.351 4.836 4.480 0.008 0.000 0.355 343 M C 1.011 177.531 176.300 0.367 0.000 1.197 343 M CA 0.225 55.725 55.300 0.334 0.000 0.947 343 M CB 0.882 33.699 32.600 0.362 0.000 1.346 343 M HN 0.451 nan 8.290 nan 0.000 0.516 344 G N 0.761 109.692 108.800 0.219 0.000 2.176 344 G HA2 -0.189 3.776 3.960 0.008 0.000 0.252 344 G HA3 -0.189 3.776 3.960 0.008 0.000 0.252 344 G C 0.082 174.806 174.900 -0.293 0.000 1.024 344 G CA 0.061 45.215 45.100 0.090 0.000 0.755 344 G HN 0.646 nan 8.290 nan 0.000 0.507 345 G N -0.752 107.609 108.800 -0.731 0.000 2.453 345 G HA2 0.601 4.566 3.960 0.008 0.000 0.323 345 G HA3 0.601 4.566 3.960 0.008 0.000 0.323 345 G C -0.268 174.197 174.900 -0.724 0.000 1.198 345 G CA -0.733 43.409 45.100 -1.596 0.000 0.959 345 G HN 0.249 nan 8.290 nan 0.000 0.482 346 N N -0.313 118.097 118.700 -0.483 0.000 2.444 346 N HA 0.555 5.299 4.740 0.008 0.000 0.255 346 N C -0.203 175.253 175.510 -0.091 0.000 1.255 346 N CA -0.148 52.798 53.050 -0.172 0.000 0.933 346 N CB 1.354 39.810 38.487 -0.052 0.000 1.143 346 N HN 0.425 nan 8.380 nan 0.000 0.453 347 M N 1.056 120.651 119.600 -0.008 0.000 2.326 347 M HA 0.486 4.971 4.480 0.008 0.000 0.292 347 M C -1.998 174.314 176.300 0.020 0.000 1.081 347 M CA -0.812 54.509 55.300 0.035 0.000 0.919 347 M CB 1.614 34.207 32.600 -0.011 0.000 1.634 347 M HN 0.170 nan 8.290 nan 0.000 0.451 348 V N 5.208 125.170 119.914 0.080 0.000 2.483 348 V HA 0.608 4.733 4.120 0.008 0.000 0.297 348 V C -0.905 175.263 176.094 0.124 0.000 1.027 348 V CA -0.887 61.431 62.300 0.030 0.000 0.855 348 V CB 1.875 33.736 31.823 0.063 0.000 0.995 348 V HN 0.668 nan 8.190 nan 0.000 0.424 349 V N 4.333 124.296 119.914 0.081 0.000 2.383 349 V HA 0.306 4.431 4.120 0.008 0.000 0.275 349 V C 0.319 176.479 176.094 0.110 0.000 1.036 349 V CA -0.516 61.807 62.300 0.039 0.000 0.889 349 V CB 1.415 33.233 31.823 -0.007 0.000 0.985 349 V HN 0.950 nan 8.190 nan 0.000 0.459 350 N N 3.751 122.465 118.700 0.023 0.000 2.525 350 N HA 0.449 5.194 4.740 0.008 0.000 0.271 350 N C -1.255 174.134 175.510 -0.202 0.000 1.194 350 N CA 0.051 53.180 53.050 0.132 0.000 0.964 350 N CB 0.509 39.030 38.487 0.058 0.000 1.126 350 N HN 0.414 nan 8.380 nan 0.000 0.452 351 F N 0.264 120.393 119.950 0.299 0.000 2.556 351 F HA 0.464 4.996 4.527 0.008 0.000 0.314 351 F C 0.736 176.752 175.800 0.360 0.000 1.106 351 F CA -0.927 57.267 58.000 0.324 0.000 0.911 351 F CB 2.454 41.671 39.000 0.362 0.000 1.190 351 F HN 0.521 nan 8.300 nan 0.000 0.448 352 G N 3.571 112.657 108.800 0.477 0.000 3.039 352 G HA2 0.550 4.515 3.960 0.008 0.000 0.329 352 G HA3 0.550 4.515 3.960 0.008 0.000 0.329 352 G C -3.097 172.004 174.900 0.335 0.000 1.361 352 G CA -1.687 43.698 45.100 0.474 0.000 1.088 352 G HN 0.203 nan 8.290 nan 0.000 0.501 353 P HA 0.029 nan 4.420 nan 0.000 0.267 353 P C 0.288 177.457 177.300 -0.219 0.000 1.200 353 P CA 0.084 62.818 63.100 -0.610 0.000 0.772 353 P CB 0.696 31.543 31.700 -1.421 0.000 0.855 354 Q N 1.246 120.823 119.800 -0.372 0.000 2.454 354 Q HA 0.193 4.537 4.340 0.008 0.000 0.247 354 Q C 1.568 177.540 176.000 -0.046 0.000 1.028 354 Q CA -0.110 55.410 55.803 -0.470 0.000 0.910 354 Q CB 0.235 28.665 28.738 -0.514 0.000 1.276 354 Q HN 0.455 nan 8.270 nan 0.000 0.489 355 A N 2.320 125.064 122.820 -0.127 0.000 1.927 355 A HA -0.279 4.046 4.320 0.008 0.000 0.220 355 A C 1.437 178.929 177.584 -0.154 0.000 1.185 355 A CA 2.283 54.264 52.037 -0.093 0.000 0.639 355 A CB -0.726 18.187 19.000 -0.145 0.000 0.820 355 A HN 0.942 nan 8.150 nan 0.000 0.451 356 D N -2.002 118.318 120.400 -0.134 0.000 2.378 356 D HA 0.235 4.880 4.640 0.008 0.000 0.227 356 D C 1.197 177.487 176.300 -0.017 0.000 1.012 356 D CA 1.092 55.026 54.000 -0.109 0.000 0.905 356 D CB -0.815 39.934 40.800 -0.086 0.000 0.895 356 D HN 1.026 nan 8.370 nan 0.000 0.532 357 G N -0.221 108.639 108.800 0.100 0.000 2.141 357 G HA2 -0.250 3.714 3.960 0.008 0.000 0.242 357 G HA3 -0.250 3.714 3.960 0.008 0.000 0.242 357 G C -0.231 174.770 174.900 0.169 0.000 0.982 357 G CA 0.208 45.412 45.100 0.174 0.000 0.662 357 G HN 0.599 nan 8.290 nan 0.000 0.527 358 D N -0.859 119.516 120.400 -0.042 0.000 2.449 358 D HA 0.735 5.379 4.640 0.008 0.000 0.250 358 D C -0.216 175.893 176.300 -0.317 0.000 1.050 358 D CA -0.783 53.185 54.000 -0.054 0.000 1.024 358 D CB 0.832 41.635 40.800 0.006 0.000 1.218 358 D HN -0.032 nan 8.370 nan 0.000 0.566 359 F N 0.738 120.575 119.950 -0.188 0.000 2.443 359 F HA 0.366 4.898 4.527 0.008 0.000 0.335 359 F C 0.949 176.689 175.800 -0.101 0.000 1.104 359 F CA -1.114 56.776 58.000 -0.182 0.000 1.013 359 F CB 1.151 40.019 39.000 -0.220 0.000 1.136 359 F HN 0.152 nan 8.300 nan 0.000 0.470 360 R N 3.804 124.356 120.500 0.087 0.000 2.678 360 R HA 0.029 4.374 4.340 0.008 0.000 0.264 360 R C -2.154 174.155 176.300 0.016 0.000 0.995 360 R CA -0.827 55.280 56.100 0.011 0.000 1.098 360 R CB -0.203 30.034 30.300 -0.104 0.000 0.949 360 R HN 0.326 nan 8.270 nan 0.000 0.422 361 P HA -0.090 nan 4.420 nan 0.000 0.226 361 P C 0.116 177.423 177.300 0.012 0.000 1.153 361 P CA 1.046 64.151 63.100 0.008 0.000 0.777 361 P CB 0.268 31.971 31.700 0.004 0.000 0.794 362 E N 0.601 120.787 120.200 -0.022 0.000 2.107 362 E HA -0.130 4.224 4.350 0.008 0.000 0.191 362 E C 2.046 178.708 176.600 0.104 0.000 0.982 362 E CA 1.043 57.471 56.400 0.046 0.000 0.809 362 E CB -0.507 29.242 29.700 0.081 0.000 0.756 362 E HN 0.410 nan 8.360 nan 0.000 0.459 363 E N 0.656 120.916 120.200 0.101 0.000 2.107 363 E HA -0.112 4.243 4.350 0.008 0.000 0.191 363 E C 1.826 178.544 176.600 0.197 0.000 0.982 363 E CA 0.755 57.290 56.400 0.226 0.000 0.809 363 E CB 0.046 29.984 29.700 0.397 0.000 0.756 363 E HN 0.131 nan 8.360 nan 0.000 0.459 364 K N 0.522 120.969 120.400 0.079 0.000 2.026 364 K HA -0.102 4.223 4.320 0.008 0.000 0.208 364 K C 2.199 178.812 176.600 0.021 0.000 1.048 364 K CA 1.105 57.388 56.287 -0.007 0.000 0.929 364 K CB -0.117 32.374 32.500 -0.016 0.000 0.713 364 K HN 0.032 nan 8.250 nan 0.000 0.439 365 A N 1.142 123.987 122.820 0.043 0.000 1.930 365 A HA -0.189 4.136 4.320 0.008 0.000 0.217 365 A C 2.095 179.714 177.584 0.059 0.000 1.175 365 A CA 1.430 53.493 52.037 0.044 0.000 0.627 365 A CB -0.378 18.648 19.000 0.043 0.000 0.815 365 A HN 0.240 nan 8.150 nan 0.000 0.443 366 M N 0.420 120.069 119.600 0.081 0.000 2.067 366 M HA -0.033 4.452 4.480 0.008 0.000 0.260 366 M C 2.188 178.552 176.300 0.108 0.000 1.069 366 M CA 1.908 57.256 55.300 0.080 0.000 1.117 366 M CB -0.783 31.849 32.600 0.053 0.000 1.334 366 M HN 0.355 nan 8.290 nan 0.000 0.407 367 A N -1.294 121.619 122.820 0.156 0.000 1.940 367 A HA -0.170 4.154 4.320 0.008 0.000 0.219 367 A C 2.212 179.824 177.584 0.046 0.000 1.176 367 A CA 2.400 54.501 52.037 0.107 0.000 0.631 367 A CB -1.417 17.559 19.000 -0.040 0.000 0.814 367 A HN 0.608 nan 8.150 nan 0.000 0.446 368 T N 0.024 114.597 114.554 0.032 0.000 2.732 368 T HA 0.065 4.420 4.350 0.008 0.000 0.261 368 T C 2.303 177.040 174.700 0.061 0.000 1.040 368 T CA 1.496 63.613 62.100 0.028 0.000 1.145 368 T CB -0.504 68.374 68.868 0.016 0.000 0.866 368 T HN 0.594 nan 8.240 nan 0.000 0.427 369 A N 1.164 124.026 122.820 0.071 0.000 1.908 369 A HA -0.061 4.263 4.320 0.008 0.000 0.218 369 A C 2.292 179.959 177.584 0.137 0.000 1.181 369 A CA 1.329 53.423 52.037 0.095 0.000 0.627 369 A CB -0.864 18.181 19.000 0.077 0.000 0.818 369 A HN 0.531 nan 8.150 nan 0.000 0.445 370 I N -0.577 120.065 120.570 0.120 0.000 2.252 370 I HA -0.188 3.987 4.170 0.008 0.000 0.245 370 I C 2.713 178.949 176.117 0.199 0.000 1.102 370 I CA 1.093 62.486 61.300 0.155 0.000 1.385 370 I CB -0.668 37.400 38.000 0.112 0.000 1.064 370 I HN 0.413 nan 8.210 nan 0.000 0.414 371 G N 0.873 109.753 108.800 0.133 0.000 2.418 371 G HA2 -0.237 3.728 3.960 0.008 0.000 0.217 371 G HA3 -0.237 3.728 3.960 0.008 0.000 0.217 371 G C 1.734 176.700 174.900 0.110 0.000 1.158 371 G CA 0.575 45.741 45.100 0.110 0.000 0.771 371 G HN 0.311 nan 8.290 nan 0.000 0.545 372 K N -0.942 119.526 120.400 0.114 0.000 2.057 372 K HA -0.139 4.186 4.320 0.008 0.000 0.207 372 K C 2.128 178.805 176.600 0.130 0.000 1.049 372 K CA 1.236 57.580 56.287 0.095 0.000 0.931 372 K CB -0.254 32.303 32.500 0.095 0.000 0.714 372 K HN 0.470 nan 8.250 nan 0.000 0.440 373 W N 1.151 122.492 121.300 0.067 0.000 2.379 373 W HA -0.155 4.509 4.660 0.006 0.000 0.307 373 W C 1.900 178.495 176.519 0.126 0.000 1.200 373 W CA 1.126 58.555 57.345 0.140 0.000 1.297 373 W CB 0.049 29.588 29.460 0.132 0.000 1.140 373 W HN -0.063 nan 8.180 nan 0.000 0.507 374 M N 0.281 120.053 119.600 0.287 0.000 2.213 374 M HA -0.194 4.291 4.480 0.008 0.000 0.263 374 M C 1.744 178.015 176.300 -0.048 0.000 1.062 374 M CA 1.735 57.102 55.300 0.113 0.000 1.105 374 M CB -2.009 30.696 32.600 0.175 0.000 1.385 374 M HN 0.186 nan 8.290 nan 0.000 0.417 375 N N 0.396 119.070 118.700 -0.044 0.000 2.142 375 N HA -0.124 4.621 4.740 0.008 0.000 0.186 375 N C 1.805 177.173 175.510 -0.235 0.000 1.023 375 N CA 1.317 54.314 53.050 -0.088 0.000 0.852 375 N CB -0.022 38.431 38.487 -0.057 0.000 0.998 375 N HN 0.244 nan 8.380 nan 0.000 0.424 376 R N -1.712 118.544 120.500 -0.407 0.000 2.090 376 R HA -0.037 4.308 4.340 0.008 0.000 0.228 376 R C 0.729 176.420 176.300 -1.014 0.000 1.110 376 R CA 1.345 56.987 56.100 -0.764 0.000 0.973 376 R CB 0.015 29.699 30.300 -1.026 0.000 0.869 376 R HN 0.390 nan 8.270 nan 0.000 0.440 377 Y N -2.617 117.296 120.300 -0.644 0.000 2.527 377 Y HA 0.312 4.866 4.550 0.008 0.000 0.247 377 Y C 1.741 177.294 175.900 -0.577 0.000 1.138 377 Y CA -0.080 57.552 58.100 -0.780 0.000 1.228 377 Y CB 0.402 37.954 38.460 -1.514 0.000 1.252 377 Y HN 0.060 nan 8.280 nan 0.000 0.531 378 G N 0.642 109.259 108.800 -0.305 0.000 2.516 378 G HA2 -0.256 3.708 3.960 0.008 0.000 0.221 378 G HA3 -0.256 3.708 3.960 0.008 0.000 0.221 378 G C 1.667 176.402 174.900 -0.274 0.000 1.107 378 G CA 0.765 45.659 45.100 -0.343 0.000 0.747 378 G HN 0.301 nan 8.290 nan 0.000 0.567 379 K N 0.192 120.464 120.400 -0.214 0.000 2.280 379 K HA 0.049 4.374 4.320 0.008 0.000 0.202 379 K C 2.490 178.787 176.600 -0.505 0.000 1.047 379 K CA 0.810 56.964 56.287 -0.221 0.000 0.942 379 K CB -0.051 32.326 32.500 -0.206 0.000 0.739 379 K HN 0.308 nan 8.250 nan 0.000 0.457 380 A N 0.154 122.610 122.820 -0.606 0.000 2.251 380 A HA 0.077 4.402 4.320 0.008 0.000 0.209 380 A C 1.592 179.065 177.584 -0.185 0.000 1.187 380 A CA 0.308 51.961 52.037 -0.639 0.000 0.823 380 A CB 0.314 19.041 19.000 -0.454 0.000 0.846 380 A HN 0.036 nan 8.150 nan 0.000 0.486 381 V N -2.076 117.714 119.914 -0.206 0.000 2.950 381 V HA 0.111 4.235 4.120 0.008 0.000 0.231 381 V C 0.273 176.298 176.094 -0.116 0.000 1.205 381 V CA -0.069 62.130 62.300 -0.168 0.000 1.239 381 V CB -0.768 30.884 31.823 -0.287 0.000 1.050 381 V HN 0.418 nan 8.190 nan 0.000 0.498 382 Y N 1.162 121.472 120.300 0.016 0.000 2.632 382 Y HA 0.416 4.971 4.550 0.008 0.000 0.329 382 Y C 1.194 177.112 175.900 0.031 0.000 1.174 382 Y CA -0.070 58.041 58.100 0.018 0.000 1.469 382 Y CB -0.517 37.946 38.460 0.006 0.000 1.242 382 Y HN 0.380 nan 8.280 nan 0.000 0.540 383 A N 0.823 123.767 122.820 0.207 0.000 2.847 383 A HA -0.253 4.071 4.320 0.008 0.000 0.263 383 A C 0.312 177.977 177.584 0.134 0.000 1.391 383 A CA 0.642 52.764 52.037 0.141 0.000 0.866 383 A CB -2.193 16.884 19.000 0.127 0.000 1.057 383 A HN 0.664 nan 8.150 nan 0.000 0.673 384 C N -0.418 118.959 119.300 0.129 0.000 2.328 384 C HA 0.894 5.359 4.460 0.008 0.000 0.378 384 C C 0.552 175.615 174.990 0.122 0.000 1.249 384 C CA -0.031 59.073 59.018 0.143 0.000 2.204 384 C CB 1.482 29.319 27.740 0.161 0.000 2.218 384 C HN 0.751 nan 8.230 nan 0.000 0.564 385 D N -2.199 118.285 120.400 0.141 0.000 2.692 385 D HA 0.194 4.838 4.640 0.008 0.000 0.303 385 D C -1.448 174.976 176.300 0.207 0.000 1.278 385 D CA -0.452 53.640 54.000 0.154 0.000 0.852 385 D CB 0.823 41.710 40.800 0.144 0.000 1.375 385 D HN 0.470 nan 8.370 nan 0.000 0.453 386 Y N 1.199 121.562 120.300 0.105 0.000 2.805 386 Y HA 0.252 4.807 4.550 0.008 0.000 0.331 386 Y C 0.736 176.703 175.900 0.111 0.000 1.241 386 Y CA 0.768 58.940 58.100 0.121 0.000 1.546 386 Y CB 0.635 39.166 38.460 0.118 0.000 1.248 386 Y HN 0.351 nan 8.280 nan 0.000 0.559 387 A N 4.284 126.902 122.820 -0.336 0.000 2.220 387 A HA 0.356 4.681 4.320 0.008 0.000 0.211 387 A C 1.797 179.157 177.584 -0.372 0.000 1.176 387 A CA 0.556 52.408 52.037 -0.308 0.000 0.834 387 A CB -0.787 18.043 19.000 -0.284 0.000 0.868 387 A HN 1.781 nan 8.150 nan 0.000 0.488 388 G N -1.852 106.355 108.800 -0.989 0.000 2.159 388 G HA2 -0.235 3.730 3.960 0.008 0.000 0.256 388 G HA3 -0.235 3.730 3.960 0.008 0.000 0.256 388 G C -0.102 174.737 174.900 -0.101 0.000 0.977 388 G CA 0.298 45.031 45.100 -0.611 0.000 0.652 388 G HN 0.282 nan 8.290 nan 0.000 0.531 389 F N 1.247 120.948 119.950 -0.415 0.000 2.397 389 F HA 0.549 5.080 4.527 0.006 0.000 0.331 389 F C 1.027 176.763 175.800 -0.107 0.000 1.090 389 F CA -1.570 56.220 58.000 -0.351 0.000 1.065 389 F CB 0.856 39.312 39.000 -0.906 0.000 1.184 389 F HN 0.081 nan 8.300 nan 0.000 0.499 390 E N 1.135 121.408 120.200 0.122 0.000 2.442 390 E HA -0.025 4.329 4.350 0.008 0.000 0.262 390 E C -0.319 176.422 176.600 0.235 0.000 1.004 390 E CA -0.147 56.343 56.400 0.150 0.000 0.928 390 E CB 0.609 30.366 29.700 0.094 0.000 0.937 390 E HN 0.268 nan 8.360 nan 0.000 0.446 391 K N 2.780 123.262 120.400 0.137 0.000 2.326 391 K HA -0.002 4.323 4.320 0.008 0.000 0.275 391 K C -0.675 175.850 176.600 -0.123 0.000 1.018 391 K CA 0.300 56.598 56.287 0.019 0.000 0.962 391 K CB 0.624 33.099 32.500 -0.042 0.000 0.953 391 K HN 0.236 nan 8.250 nan 0.000 0.475 392 Q N 2.544 122.090 119.800 -0.422 0.000 2.433 392 Q HA 0.200 4.545 4.340 0.008 0.000 0.279 392 Q C -0.247 175.266 176.000 -0.812 0.000 1.105 392 Q CA -0.712 54.734 55.803 -0.594 0.000 0.815 392 Q CB 1.633 29.919 28.738 -0.754 0.000 1.403 392 Q HN 0.619 nan 8.270 nan 0.000 0.435 393 D N 0.669 120.748 120.400 -0.535 0.000 2.219 393 D HA -0.122 4.522 4.640 0.008 0.000 0.205 393 D C 1.656 177.743 176.300 -0.356 0.000 0.970 393 D CA 1.018 54.796 54.000 -0.369 0.000 0.851 393 D CB 0.092 40.800 40.800 -0.152 0.000 0.943 393 D HN 0.647 nan 8.370 nan 0.000 0.488 394 W N 0.833 122.040 121.300 -0.154 0.000 2.525 394 W HA 0.207 4.870 4.660 0.005 0.000 0.259 394 W C 0.716 177.104 176.519 -0.217 0.000 1.253 394 W CA 0.651 57.897 57.345 -0.165 0.000 1.262 394 W CB -0.376 28.993 29.460 -0.152 0.000 1.122 394 W HN 0.012 nan 8.180 nan 0.000 0.607 395 G N 0.236 108.675 108.800 -0.602 0.000 2.470 395 G HA2 0.179 4.144 3.960 0.008 0.000 0.145 395 G HA3 0.179 4.144 3.960 0.008 0.000 0.145 395 G C -1.952 172.334 174.900 -1.024 0.000 1.223 395 G CA -0.888 43.849 45.100 -0.606 0.000 1.058 395 G HN 0.108 nan 8.290 nan 0.000 0.469 396 Y N -0.377 119.840 120.300 -0.139 0.000 2.524 396 Y HA 0.764 5.320 4.550 0.010 0.000 0.344 396 Y C -0.493 175.398 175.900 -0.015 0.000 1.012 396 Y CA -0.834 57.189 58.100 -0.129 0.000 1.068 396 Y CB 1.751 40.214 38.460 0.006 0.000 1.249 396 Y HN 0.531 nan 8.280 nan 0.000 0.468 397 Y N 0.325 120.772 120.300 0.244 0.000 2.376 397 Y HA 0.595 5.148 4.550 0.005 0.000 0.325 397 Y C 0.434 176.431 175.900 0.161 0.000 1.199 397 Y CA -0.811 57.390 58.100 0.168 0.000 1.206 397 Y CB 1.890 40.320 38.460 -0.049 0.000 1.229 397 Y HN 0.586 nan 8.280 nan 0.000 0.480 398 T N -0.198 114.549 114.554 0.321 0.000 2.906 398 T HA 0.546 4.901 4.350 0.008 0.000 0.295 398 T C -1.056 173.758 174.700 0.190 0.000 1.061 398 T CA -1.262 60.992 62.100 0.257 0.000 1.000 398 T CB 1.957 70.994 68.868 0.281 0.000 1.103 398 T HN 0.700 nan 8.240 nan 0.000 0.486 399 R N 1.215 121.791 120.500 0.127 0.000 2.295 399 R HA 0.612 4.956 4.340 0.008 0.000 0.324 399 R C 0.582 176.964 176.300 0.137 0.000 0.968 399 R CA -0.489 55.642 56.100 0.051 0.000 0.837 399 R CB 0.650 30.951 30.300 0.002 0.000 1.133 399 R HN 0.974 nan 8.270 nan 0.000 0.450 400 G N 2.191 111.070 108.800 0.133 0.000 2.634 400 G HA2 0.036 4.001 3.960 0.008 0.000 0.255 400 G HA3 0.036 4.001 3.960 0.008 0.000 0.255 400 G C 0.201 175.169 174.900 0.112 0.000 1.205 400 G CA -0.545 44.687 45.100 0.219 0.000 0.884 400 G HN 0.719 nan 8.290 nan 0.000 0.549 401 K N -0.351 120.120 120.400 0.118 0.000 2.147 401 K HA -0.085 4.240 4.320 0.008 0.000 0.205 401 K C 1.043 177.677 176.600 0.057 0.000 1.049 401 K CA 1.197 57.533 56.287 0.083 0.000 0.936 401 K CB -0.018 32.531 32.500 0.082 0.000 0.722 401 K HN 0.454 nan 8.250 nan 0.000 0.446 402 N N 1.441 120.172 118.700 0.050 0.000 2.455 402 N HA 0.000 4.745 4.740 0.008 0.000 0.258 402 N C -1.077 174.434 175.510 0.001 0.000 1.158 402 N CA -0.097 52.969 53.050 0.027 0.000 0.893 402 N CB 0.627 39.131 38.487 0.028 0.000 1.173 402 N HN 0.007 nan 8.380 nan 0.000 0.503 403 D N 0.087 120.486 120.400 -0.002 0.000 2.955 403 D HA -0.189 4.456 4.640 0.008 0.000 0.226 403 D C -0.524 175.719 176.300 -0.095 0.000 1.178 403 D CA 1.203 55.185 54.000 -0.029 0.000 0.808 403 D CB -1.146 39.646 40.800 -0.013 0.000 1.099 403 D HN 0.481 nan 8.370 nan 0.000 0.421 404 E N -0.592 119.520 120.200 -0.146 0.000 2.413 404 E HA 0.298 4.653 4.350 0.008 0.000 0.263 404 E C 0.169 176.471 176.600 -0.497 0.000 1.015 404 E CA 0.025 56.211 56.400 -0.357 0.000 0.916 404 E CB 0.844 30.246 29.700 -0.497 0.000 0.947 404 E HN -0.006 nan 8.360 nan 0.000 0.440 405 V N 3.958 123.547 119.914 -0.542 0.000 2.325 405 V HA 0.207 4.331 4.120 0.008 0.000 0.280 405 V C -1.173 174.701 176.094 -0.367 0.000 1.016 405 V CA -0.804 61.247 62.300 -0.416 0.000 0.818 405 V CB -0.196 31.402 31.823 -0.375 0.000 1.019 405 V HN 0.544 nan 8.190 nan 0.000 0.434 406 Y N 4.139 124.457 120.300 0.030 0.000 2.308 406 Y HA 0.598 5.153 4.550 0.008 0.000 0.329 406 Y C 0.505 176.462 175.900 0.096 0.000 1.111 406 Y CA -0.758 57.375 58.100 0.054 0.000 1.179 406 Y CB 1.131 39.630 38.460 0.065 0.000 1.201 406 Y HN 0.473 nan 8.280 nan 0.000 0.483 407 M N 3.936 123.630 119.600 0.157 0.000 2.129 407 M HA 0.454 4.939 4.480 0.008 0.000 0.348 407 M C -1.270 175.043 176.300 0.021 0.000 1.116 407 M CA -0.663 54.642 55.300 0.008 0.000 1.022 407 M CB 0.975 33.347 32.600 -0.380 0.000 1.599 407 M HN 0.296 nan 8.290 nan 0.000 0.449 408 V N 4.491 124.521 119.914 0.194 0.000 2.334 408 V HA 0.363 4.488 4.120 0.008 0.000 0.281 408 V C -0.166 175.999 176.094 0.119 0.000 1.016 408 V CA -0.865 61.501 62.300 0.109 0.000 0.832 408 V CB 1.376 33.387 31.823 0.313 0.000 0.999 408 V HN 0.582 nan 8.190 nan 0.000 0.439 409 V N 5.652 125.358 119.914 -0.347 0.000 2.348 409 V HA 0.349 4.473 4.120 0.008 0.000 0.270 409 V C 0.288 176.135 176.094 -0.411 0.000 1.037 409 V CA 0.221 62.301 62.300 -0.367 0.000 0.872 409 V CB 0.826 32.024 31.823 -1.042 0.000 1.002 409 V HN 0.829 nan 8.190 nan 0.000 0.464 410 F N 1.863 121.753 119.950 -0.100 0.000 2.678 410 F HA 0.306 4.837 4.527 0.007 0.000 0.291 410 F C 1.073 176.833 175.800 -0.067 0.000 1.123 410 F CA -0.002 57.948 58.000 -0.084 0.000 1.395 410 F CB 0.614 39.579 39.000 -0.058 0.000 1.121 410 F HN 0.441 nan 8.300 nan 0.000 0.592 411 N N 1.210 119.973 118.700 0.105 0.000 2.531 411 N HA 0.138 4.883 4.740 0.008 0.000 0.268 411 N C -1.085 174.444 175.510 0.032 0.000 1.023 411 N CA -0.286 52.795 53.050 0.052 0.000 0.896 411 N CB 1.581 40.087 38.487 0.031 0.000 1.233 411 N HN 0.023 nan 8.380 nan 0.000 0.512 412 Q N 3.262 123.043 119.800 -0.032 0.000 2.337 412 Q HA 0.292 4.637 4.340 0.008 0.000 0.255 412 Q C -2.309 173.597 176.000 -0.156 0.000 0.997 412 Q CA -1.270 54.499 55.803 -0.057 0.000 0.925 412 Q CB 0.690 29.392 28.738 -0.059 0.000 1.212 412 Q HN 0.322 nan 8.270 nan 0.000 0.436 413 P HA -0.038 nan 4.420 nan 0.000 0.271 413 P C -0.485 176.757 177.300 -0.097 0.000 1.220 413 P CA 0.118 63.195 63.100 -0.038 0.000 0.768 413 P CB 0.545 32.285 31.700 0.066 0.000 0.848 414 Y N 1.074 121.405 120.300 0.052 0.000 2.403 414 Y HA -0.199 4.354 4.550 0.004 0.000 0.291 414 Y C 2.701 178.623 175.900 0.036 0.000 1.143 414 Y CA 1.920 60.044 58.100 0.040 0.000 1.257 414 Y CB -0.788 37.691 38.460 0.032 0.000 0.984 414 Y HN 0.409 nan 8.280 nan 0.000 0.550 415 S N -0.389 115.411 115.700 0.167 0.000 2.474 415 S HA -0.185 4.290 4.470 0.008 0.000 0.235 415 S C 0.862 175.508 174.600 0.077 0.000 0.997 415 S CA 0.985 59.252 58.200 0.112 0.000 0.949 415 S CB -0.411 62.847 63.200 0.097 0.000 0.766 415 S HN 0.604 nan 8.310 nan 0.000 0.517 416 E N -0.774 119.462 120.200 0.059 0.000 3.286 416 E HA -0.191 4.164 4.350 0.008 0.000 0.292 416 E C -0.206 176.406 176.600 0.020 0.000 0.928 416 E CA 0.575 56.993 56.400 0.030 0.000 0.982 416 E CB -1.221 28.498 29.700 0.032 0.000 1.500 416 E HN 0.616 nan 8.360 nan 0.000 0.441 417 R N 0.001 120.520 120.500 0.031 0.000 2.628 417 R HA 0.577 4.922 4.340 0.008 0.000 0.288 417 R C -0.877 175.435 176.300 0.020 0.000 0.980 417 R CA -0.608 55.508 56.100 0.026 0.000 0.891 417 R CB 1.347 31.679 30.300 0.054 0.000 1.188 417 R HN -0.077 nan 8.270 nan 0.000 0.450 418 L N 4.467 125.660 121.223 -0.051 0.000 2.294 418 L HA 0.483 4.828 4.340 0.008 0.000 0.283 418 L C -0.168 176.742 176.870 0.067 0.000 1.015 418 L CA -0.479 54.259 54.840 -0.170 0.000 0.831 418 L CB 1.277 42.932 42.059 -0.674 0.000 1.217 418 L HN 0.477 nan 8.230 nan 0.000 0.420 419 I N 4.014 124.781 120.570 0.328 0.000 2.587 419 I HA 0.063 4.238 4.170 0.008 0.000 0.284 419 I C -0.253 176.190 176.117 0.543 0.000 1.134 419 I CA 0.069 61.590 61.300 0.367 0.000 1.410 419 I CB 0.721 38.900 38.000 0.299 0.000 1.392 419 I HN 0.263 nan 8.210 nan 0.000 0.545 420 V N 6.449 126.635 119.914 0.453 0.000 2.376 420 V HA 0.411 4.535 4.120 0.008 0.000 0.287 420 V C 0.393 176.763 176.094 0.461 0.000 1.015 420 V CA -0.711 61.937 62.300 0.580 0.000 0.834 420 V CB 1.294 33.434 31.823 0.528 0.000 1.001 420 V HN 0.774 nan 8.190 nan 0.000 0.428 421 K N 1.925 122.554 120.400 0.382 0.000 2.240 421 K HA 0.737 5.062 4.320 0.008 0.000 0.271 421 K C 0.180 176.787 176.600 0.011 0.000 1.018 421 K CA -0.375 56.024 56.287 0.188 0.000 0.874 421 K CB 1.169 33.738 32.500 0.114 0.000 1.098 421 K HN 0.842 nan 8.250 nan 0.000 0.458 422 T N 0.873 115.376 114.554 -0.086 0.000 2.928 422 T HA 0.659 5.014 4.350 0.008 0.000 0.284 422 T C -2.393 172.038 174.700 -0.449 0.000 1.008 422 T CA -2.055 59.752 62.100 -0.490 0.000 1.057 422 T CB 1.263 70.004 68.868 -0.211 0.000 1.018 422 T HN 0.369 nan 8.240 nan 0.000 0.493 423 P HA 0.324 nan 4.420 nan 0.000 0.271 423 P C -0.083 177.093 177.300 -0.206 0.000 1.233 423 P CA -0.334 62.555 63.100 -0.351 0.000 0.789 423 P CB 0.003 31.487 31.700 -0.359 0.000 0.951 424 K N 0.844 121.169 120.400 -0.125 0.000 2.484 424 K HA 0.374 4.699 4.320 0.008 0.000 0.280 424 K C 1.319 177.877 176.600 -0.070 0.000 1.013 424 K CA 0.305 56.545 56.287 -0.077 0.000 1.029 424 K CB -1.521 30.949 32.500 -0.050 0.000 0.902 424 K HN 0.960 nan 8.250 nan 0.000 0.481 425 G N 0.272 109.043 108.800 -0.048 0.000 2.175 425 G HA2 -0.148 3.816 3.960 0.008 0.000 0.244 425 G HA3 -0.148 3.816 3.960 0.008 0.000 0.244 425 G C 0.041 174.924 174.900 -0.028 0.000 0.982 425 G CA 0.194 45.275 45.100 -0.032 0.000 0.641 425 G HN 0.761 nan 8.290 nan 0.000 0.527 426 I N 2.315 122.856 120.570 -0.049 0.000 2.378 426 I HA 0.536 4.711 4.170 0.008 0.000 0.291 426 I C 0.754 176.888 176.117 0.028 0.000 0.992 426 I CA -0.335 60.942 61.300 -0.038 0.000 1.154 426 I CB 0.963 38.885 38.000 -0.130 0.000 1.315 426 I HN 0.298 nan 8.210 nan 0.000 0.448 427 T N 3.052 117.637 114.554 0.052 0.000 2.918 427 T HA 0.722 5.077 4.350 0.008 0.000 0.286 427 T C -0.311 174.379 174.700 -0.017 0.000 1.026 427 T CA -0.725 61.438 62.100 0.104 0.000 1.031 427 T CB 2.090 71.032 68.868 0.123 0.000 1.046 427 T HN 0.166 nan 8.240 nan 0.000 0.479 428 V N 2.691 122.475 119.914 -0.217 0.000 2.364 428 V HA 0.302 4.426 4.120 0.008 0.000 0.272 428 V C 1.086 177.075 176.094 -0.175 0.000 1.036 428 V CA -0.284 61.812 62.300 -0.341 0.000 0.880 428 V CB 0.812 32.163 31.823 -0.787 0.000 0.991 428 V HN 1.069 nan 8.190 nan 0.000 0.460 429 E N 2.879 123.026 120.200 -0.089 0.000 2.307 429 E HA 0.154 4.509 4.350 0.008 0.000 0.195 429 E C 0.457 177.033 176.600 -0.039 0.000 0.975 429 E CA 0.341 56.718 56.400 -0.038 0.000 0.878 429 E CB 0.703 30.390 29.700 -0.021 0.000 0.845 429 E HN 0.597 nan 8.360 nan 0.000 0.488 430 K N -0.857 119.506 120.400 -0.061 0.000 2.587 430 K HA 0.522 4.847 4.320 0.008 0.000 0.276 430 K C -2.090 174.475 176.600 -0.060 0.000 0.956 430 K CA -0.414 55.844 56.287 -0.048 0.000 0.857 430 K CB 2.040 34.522 32.500 -0.030 0.000 1.431 430 K HN -0.026 nan 8.250 nan 0.000 0.420 431 A N 1.502 124.294 122.820 -0.045 0.000 2.393 431 A HA 0.764 5.089 4.320 0.008 0.000 0.306 431 A C -1.308 176.262 177.584 -0.023 0.000 1.050 431 A CA -0.540 51.472 52.037 -0.041 0.000 0.724 431 A CB 1.821 20.793 19.000 -0.047 0.000 1.248 431 A HN 0.491 nan 8.150 nan 0.000 0.424 432 T N 2.296 116.844 114.554 -0.009 0.000 2.921 432 T HA 0.413 4.768 4.350 0.008 0.000 0.297 432 T C -0.803 173.911 174.700 0.023 0.000 1.013 432 T CA -0.388 61.714 62.100 0.003 0.000 0.990 432 T CB 1.194 70.067 68.868 0.007 0.000 1.023 432 T HN 0.665 nan 8.240 nan 0.000 0.447 433 L N 4.529 125.759 121.223 0.011 0.000 2.433 433 L HA 0.279 4.623 4.340 0.008 0.000 0.275 433 L C 1.191 178.084 176.870 0.038 0.000 1.128 433 L CA -0.099 54.757 54.840 0.026 0.000 0.875 433 L CB 0.119 42.163 42.059 -0.025 0.000 1.171 433 L HN 0.703 nan 8.230 nan 0.000 0.463 434 L N 4.087 125.361 121.223 0.085 0.000 1.990 434 L HA -0.202 4.143 4.340 0.008 0.000 0.213 434 L C 2.369 179.228 176.870 -0.019 0.000 1.072 434 L CA 2.592 57.468 54.840 0.060 0.000 0.755 434 L CB -0.694 41.421 42.059 0.094 0.000 0.889 434 L HN 0.973 nan 8.230 nan 0.000 0.432 435 T N -4.290 110.235 114.554 -0.048 0.000 2.684 435 T HA -0.215 4.139 4.350 0.008 0.000 0.267 435 T C 1.635 176.285 174.700 -0.083 0.000 1.036 435 T CA 2.090 64.116 62.100 -0.124 0.000 1.148 435 T CB -1.286 67.492 68.868 -0.150 0.000 0.863 435 T HN 0.574 nan 8.240 nan 0.000 0.436 436 T N -2.588 111.934 114.554 -0.054 0.000 3.037 436 T HA 0.480 4.834 4.350 0.008 0.000 0.251 436 T C 1.978 176.656 174.700 -0.036 0.000 1.079 436 T CA 0.653 62.724 62.100 -0.049 0.000 1.067 436 T CB -0.324 68.514 68.868 -0.050 0.000 0.948 436 T HN 1.035 nan 8.240 nan 0.000 0.496 437 G N 2.503 111.287 108.800 -0.025 0.000 2.168 437 G HA2 -0.322 3.643 3.960 0.008 0.000 0.263 437 G HA3 -0.322 3.643 3.960 0.008 0.000 0.263 437 G C -0.089 174.801 174.900 -0.018 0.000 0.977 437 G CA 0.404 45.494 45.100 -0.016 0.000 0.659 437 G HN 1.109 nan 8.290 nan 0.000 0.533 438 E N 0.705 120.890 120.200 -0.025 0.000 2.414 438 E HA 0.343 4.698 4.350 0.008 0.000 0.263 438 E C -0.092 176.494 176.600 -0.023 0.000 1.000 438 E CA -0.063 56.321 56.400 -0.028 0.000 0.914 438 E CB 0.577 30.254 29.700 -0.039 0.000 0.948 438 E HN 0.244 nan 8.360 nan 0.000 0.444 439 D N 3.453 123.841 120.400 -0.021 0.000 2.350 439 D HA 0.144 4.789 4.640 0.008 0.000 0.249 439 D C -0.623 175.664 176.300 -0.021 0.000 1.119 439 D CA -0.301 53.688 54.000 -0.017 0.000 0.886 439 D CB 0.610 41.402 40.800 -0.013 0.000 1.195 439 D HN 0.350 nan 8.370 nan 0.000 0.437 440 I N 3.211 123.769 120.570 -0.020 0.000 2.404 440 I HA 0.158 4.333 4.170 0.008 0.000 0.293 440 I C 0.331 176.439 176.117 -0.015 0.000 0.992 440 I CA -0.672 60.614 61.300 -0.023 0.000 1.149 440 I CB 1.482 39.464 38.000 -0.029 0.000 1.315 440 I HN 0.382 nan 8.210 nan 0.000 0.446 441 T N 5.690 120.238 114.554 -0.009 0.000 2.867 441 T HA 0.248 4.603 4.350 0.008 0.000 0.297 441 T C 0.230 174.940 174.700 0.017 0.000 0.989 441 T CA -0.156 61.948 62.100 0.006 0.000 1.159 441 T CB 0.416 69.290 68.868 0.009 0.000 0.928 441 T HN 0.314 nan 8.240 nan 0.000 0.538 442 V N 4.348 124.283 119.914 0.036 0.000 2.409 442 V HA 0.435 4.560 4.120 0.008 0.000 0.291 442 V C -0.082 176.090 176.094 0.130 0.000 1.020 442 V CA -0.870 61.475 62.300 0.076 0.000 0.848 442 V CB 1.667 33.514 31.823 0.040 0.000 0.990 442 V HN 0.682 nan 8.190 nan 0.000 0.430 443 V N 3.586 123.595 119.914 0.159 0.000 2.409 443 V HA 0.353 4.478 4.120 0.008 0.000 0.291 443 V C 0.207 176.390 176.094 0.148 0.000 1.020 443 V CA -0.684 61.694 62.300 0.131 0.000 0.848 443 V CB 1.673 33.541 31.823 0.075 0.000 0.990 443 V HN 0.956 nan 8.190 nan 0.000 0.430 444 E N 2.375 122.620 120.200 0.074 0.000 2.351 444 E HA 0.098 4.453 4.350 0.008 0.000 0.266 444 E C 1.007 177.538 176.600 -0.116 0.000 1.031 444 E CA 0.504 56.806 56.400 -0.163 0.000 0.911 444 E CB 0.953 30.559 29.700 -0.156 0.000 0.986 444 E HN 0.936 nan 8.360 nan 0.000 0.446 445 T N -0.005 114.461 114.554 -0.147 0.000 3.038 445 T HA 0.103 4.458 4.350 0.008 0.000 0.244 445 T C 0.904 175.557 174.700 -0.079 0.000 1.016 445 T CA 0.415 62.475 62.100 -0.066 0.000 1.098 445 T CB 0.682 69.542 68.868 -0.014 0.000 0.954 445 T HN 0.402 nan 8.240 nan 0.000 0.469 446 T N 0.092 114.570 114.554 -0.127 0.000 2.649 446 T HA 0.486 4.841 4.350 0.008 0.000 0.305 446 T C -1.773 172.839 174.700 -0.147 0.000 1.409 446 T CA -0.847 61.191 62.100 -0.104 0.000 1.021 446 T CB 1.313 70.148 68.868 -0.056 0.000 1.726 446 T HN 0.270 nan 8.240 nan 0.000 0.475 447 R N 1.666 122.107 120.500 -0.098 0.000 2.484 447 R HA 0.278 4.622 4.340 0.008 0.000 0.293 447 R C 0.496 176.739 176.300 -0.095 0.000 1.023 447 R CA 1.481 57.526 56.100 -0.093 0.000 1.037 447 R CB -1.564 28.702 30.300 -0.056 0.000 0.951 447 R HN 0.800 nan 8.270 nan 0.000 0.418 448 N N 1.427 120.062 118.700 -0.109 0.000 2.725 448 N HA -0.266 4.479 4.740 0.008 0.000 0.249 448 N C -1.165 174.322 175.510 -0.039 0.000 1.103 448 N CA 1.487 54.501 53.050 -0.059 0.000 0.707 448 N CB -0.540 37.920 38.487 -0.045 0.000 1.043 448 N HN 0.767 nan 8.380 nan 0.000 0.553 449 E N -0.542 119.550 120.200 -0.180 0.000 2.366 449 E HA 0.497 4.852 4.350 0.008 0.000 0.278 449 E C -1.484 174.960 176.600 -0.260 0.000 0.923 449 E CA -0.654 55.709 56.400 -0.061 0.000 0.761 449 E CB 1.347 31.041 29.700 -0.011 0.000 1.231 449 E HN 0.156 nan 8.360 nan 0.000 0.443 450 Y N 0.834 121.188 120.300 0.090 0.000 2.562 450 Y HA 0.391 4.948 4.550 0.012 0.000 0.345 450 Y C -0.263 175.689 175.900 0.087 0.000 1.045 450 Y CA -1.229 56.919 58.100 0.080 0.000 1.028 450 Y CB 1.859 40.370 38.460 0.086 0.000 1.297 450 Y HN 0.366 nan 8.280 nan 0.000 0.463 451 N N 1.294 120.124 118.700 0.216 0.000 2.439 451 N HA 0.349 5.094 4.740 0.008 0.000 0.249 451 N C -1.213 174.368 175.510 0.118 0.000 1.003 451 N CA -0.281 52.857 53.050 0.145 0.000 0.942 451 N CB 1.590 40.133 38.487 0.094 0.000 1.115 451 N HN 0.303 nan 8.380 nan 0.000 0.505 452 V N 1.935 121.889 119.914 0.066 0.000 2.432 452 V HA 0.216 4.341 4.120 0.008 0.000 0.275 452 V C 0.658 176.729 176.094 -0.038 0.000 1.043 452 V CA -0.492 61.804 62.300 -0.006 0.000 0.925 452 V CB 1.082 32.861 31.823 -0.073 0.000 0.985 452 V HN 0.553 nan 8.190 nan 0.000 0.466 453 S N 3.492 119.179 115.700 -0.021 0.000 2.585 453 S HA 0.339 4.813 4.470 0.008 0.000 0.273 453 S C 0.217 174.793 174.600 -0.040 0.000 1.339 453 S CA -0.606 57.581 58.200 -0.022 0.000 1.028 453 S CB 1.433 64.626 63.200 -0.012 0.000 0.906 453 S HN 0.798 nan 8.310 nan 0.000 0.528 454 V N 0.906 120.801 119.914 -0.032 0.000 3.096 454 V HA 0.318 4.443 4.120 0.008 0.000 0.306 454 V C -2.480 173.562 176.094 -0.086 0.000 1.088 454 V CA -1.871 60.409 62.300 -0.033 0.000 1.129 454 V CB -0.921 30.893 31.823 -0.015 0.000 1.014 454 V HN 0.568 nan 8.190 nan 0.000 0.486 455 P HA 0.099 nan 4.420 nan 0.000 0.267 455 P C 0.640 177.860 177.300 -0.133 0.000 1.201 455 P CA -0.078 62.907 63.100 -0.192 0.000 0.775 455 P CB 0.314 31.805 31.700 -0.348 0.000 0.854 456 K N 1.800 122.141 120.400 -0.098 0.000 2.147 456 K HA -0.092 4.233 4.320 0.008 0.000 0.205 456 K C 0.041 176.598 176.600 -0.072 0.000 1.049 456 K CA 1.344 57.590 56.287 -0.068 0.000 0.936 456 K CB -0.071 32.398 32.500 -0.051 0.000 0.722 456 K HN 0.296 nan 8.250 nan 0.000 0.446 457 K N 1.581 121.924 120.400 -0.094 0.000 2.270 457 K HA 0.171 4.496 4.320 0.008 0.000 0.255 457 K C -1.004 175.514 176.600 -0.136 0.000 0.936 457 K CA -0.963 55.271 56.287 -0.089 0.000 0.809 457 K CB 1.499 33.958 32.500 -0.070 0.000 1.131 457 K HN -0.023 nan 8.250 nan 0.000 0.427 458 N N 3.332 121.966 118.700 -0.110 0.000 2.434 458 N HA 0.024 4.769 4.740 0.008 0.000 0.268 458 N C -1.825 173.609 175.510 -0.127 0.000 1.256 458 N CA -1.263 51.710 53.050 -0.129 0.000 0.914 458 N CB 0.916 39.369 38.487 -0.057 0.000 1.088 458 N HN 0.329 nan 8.380 nan 0.000 0.478 459 P HA 0.038 nan 4.420 nan 0.000 0.223 459 P C 0.525 177.833 177.300 0.012 0.000 1.144 459 P CA 1.061 64.097 63.100 -0.106 0.000 0.783 459 P CB 0.004 31.614 31.700 -0.149 0.000 0.771 460 G N -0.317 108.500 108.800 0.028 0.000 2.155 460 G HA2 -0.252 3.713 3.960 0.008 0.000 0.257 460 G HA3 -0.252 3.713 3.960 0.008 0.000 0.257 460 G C -0.105 174.846 174.900 0.085 0.000 0.983 460 G CA 0.568 45.699 45.100 0.052 0.000 0.676 460 G HN 0.544 nan 8.290 nan 0.000 0.528 461 E N -1.779 118.495 120.200 0.124 0.000 2.429 461 E HA 0.564 4.918 4.350 0.008 0.000 0.280 461 E C -3.323 173.325 176.600 0.080 0.000 1.068 461 E CA -2.475 53.998 56.400 0.121 0.000 0.837 461 E CB 0.630 30.453 29.700 0.205 0.000 1.357 461 E HN 0.006 nan 8.360 nan 0.000 0.455 462 P HA 0.029 nan 4.420 nan 0.000 0.263 462 P C -1.368 175.740 177.300 -0.320 0.000 1.195 462 P CA 0.524 63.351 63.100 -0.456 0.000 0.762 462 P CB -0.306 30.715 31.700 -1.130 0.000 0.799 463 Y N 0.968 121.008 120.300 -0.433 0.000 2.659 463 Y HA 0.790 5.343 4.550 0.005 0.000 0.333 463 Y C -0.923 174.741 175.900 -0.395 0.000 1.064 463 Y CA -1.666 56.101 58.100 -0.556 0.000 1.141 463 Y CB 0.760 39.120 38.460 -0.167 0.000 1.316 463 Y HN 0.017 nan 8.280 nan 0.000 0.509 464 V N 2.826 122.735 119.914 -0.009 0.000 2.555 464 V HA 0.450 4.575 4.120 0.008 0.000 0.302 464 V C -0.401 175.819 176.094 0.209 0.000 1.038 464 V CA -0.849 61.498 62.300 0.078 0.000 0.887 464 V CB 1.535 33.434 31.823 0.125 0.000 0.991 464 V HN 0.685 nan 8.190 nan 0.000 0.434 465 I N 3.789 124.432 120.570 0.122 0.000 2.406 465 I HA 0.434 4.609 4.170 0.008 0.000 0.290 465 I C -0.182 175.995 176.117 0.100 0.000 0.999 465 I CA -0.393 60.963 61.300 0.095 0.000 1.124 465 I CB 1.870 39.877 38.000 0.012 0.000 1.289 465 I HN 0.653 nan 8.210 nan 0.000 0.441 466 Q N 6.977 126.843 119.800 0.110 0.000 2.278 466 Q HA 0.590 4.935 4.340 0.008 0.000 0.257 466 Q C -1.650 174.321 176.000 -0.049 0.000 0.928 466 Q CA -0.609 55.227 55.803 0.057 0.000 0.932 466 Q CB 1.374 30.189 28.738 0.128 0.000 1.221 466 Q HN 0.599 nan 8.270 nan 0.000 0.434 467 L N 3.385 124.535 121.223 -0.122 0.000 2.325 467 L HA 0.534 4.879 4.340 0.008 0.000 0.278 467 L C -0.315 176.478 176.870 -0.127 0.000 1.023 467 L CA -0.800 53.975 54.840 -0.108 0.000 0.811 467 L CB 1.596 43.600 42.059 -0.092 0.000 1.249 467 L HN 0.544 nan 8.230 nan 0.000 0.431 468 K N 2.792 123.138 120.400 -0.090 0.000 2.234 468 K HA 0.574 4.898 4.320 0.008 0.000 0.277 468 K C -0.880 175.684 176.600 -0.060 0.000 1.038 468 K CA -0.579 55.664 56.287 -0.074 0.000 0.888 468 K CB 1.407 33.877 32.500 -0.051 0.000 1.091 468 K HN 0.484 nan 8.250 nan 0.000 0.467 469 V N 1.400 121.288 119.914 -0.043 0.000 2.815 469 V HA 0.696 4.820 4.120 0.008 0.000 0.314 469 V C -0.878 175.215 176.094 -0.001 0.000 1.064 469 V CA -1.031 61.262 62.300 -0.011 0.000 0.952 469 V CB 1.825 33.677 31.823 0.048 0.000 1.020 469 V HN 0.714 nan 8.190 nan 0.000 0.439 470 R N 1.954 122.458 120.500 0.007 0.000 2.599 470 R HA 0.878 5.223 4.340 0.008 0.000 0.295 470 R C -0.287 176.020 176.300 0.012 0.000 0.963 470 R CA -0.162 55.944 56.100 0.009 0.000 0.883 470 R CB 2.098 32.405 30.300 0.011 0.000 1.171 470 R HN 1.142 nan 8.270 nan 0.000 0.450 471 A N 0.000 122.826 122.820 0.010 0.000 2.254 471 A HA 0.000 4.325 4.320 0.008 0.000 0.244 471 A CA 0.000 52.040 52.037 0.006 0.000 0.836 471 A CB 0.000 19.003 19.000 0.006 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486