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 2c19_1_A DATA FIRST_RESID 3 DATA SEQUENCE FTPANRAYPY TRLRRNRRDD FSRRLVRENV LTVDDLILPV FVLDGVNQRE DATA SEQUENCE SIPSMPGVER LSIDQLLIEA EEWVALGIPA LALFPVTPVE KKSLDAAEAY DATA SEQUENCE NPEGIAQRAT RALRERFPEL GIITDVALDP FTTHGQDGIL DDDGYVLNDV DATA SEQUENCE SIDVLVRQAL SHAEAGAQVV APSDMMDGRI GAIREALESA GHTNVRVMAY DATA SEQUENCE SAXYASAYYG PFRDAVGSAS NLGKGNKATY QMDPANSDEA LHEVAADLAE DATA SEQUENCE GADMVMVKPG MPYLDIVRRV KDEFRAPTFV YQVSGEYAMH MGAIQNGWLA DATA SEQUENCE ESVILESLTA FKRAGADGIL TYFAKQAAEQ LRRG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.000 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 T N 4.418 118.486 114.554 -0.810 0.000 2.893 4 T HA 0.372 4.722 4.350 -0.000 0.000 0.324 4 T C -2.153 171.937 174.700 -1.016 0.000 1.082 4 T CA -0.956 60.728 62.100 -0.694 0.000 0.983 4 T CB 1.273 69.946 68.868 -0.325 0.000 1.005 4 T HN 0.473 nan 8.240 nan 0.000 0.475 5 P HA 0.081 nan 4.420 nan 0.000 0.225 5 P C 0.893 178.056 177.300 -0.228 0.000 1.148 5 P CA 0.575 63.381 63.100 -0.490 0.000 0.779 5 P CB 0.015 31.634 31.700 -0.134 0.000 0.780 6 A N -0.981 121.712 122.820 -0.212 0.000 2.826 6 A HA -0.284 4.036 4.320 -0.000 0.000 0.274 6 A C 0.715 178.263 177.584 -0.060 0.000 1.443 6 A CA 0.926 52.892 52.037 -0.118 0.000 0.833 6 A CB -2.740 16.198 19.000 -0.104 0.000 1.023 6 A HN 0.325 nan 8.150 nan 0.000 0.600 7 N N -2.163 116.511 118.700 -0.043 0.000 2.741 7 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 7 N C -0.042 175.484 175.510 0.026 0.000 1.112 7 N CA 1.727 54.774 53.050 -0.005 0.000 0.750 7 N CB -1.200 37.279 38.487 -0.013 0.000 1.119 7 N HN 0.946 nan 8.380 nan 0.000 0.561 8 R N 0.514 121.035 120.500 0.034 0.000 2.484 8 R HA 0.428 4.768 4.340 -0.000 0.000 0.293 8 R C 0.415 176.778 176.300 0.105 0.000 1.023 8 R CA 0.700 56.843 56.100 0.071 0.000 1.037 8 R CB 0.609 30.952 30.300 0.073 0.000 0.951 8 R HN 0.258 nan 8.270 nan 0.000 0.418 9 A N 3.407 126.315 122.820 0.147 0.000 2.422 9 A HA 0.237 4.557 4.320 -0.000 0.000 0.302 9 A C -1.313 176.374 177.584 0.173 0.000 1.041 9 A CA -0.775 51.363 52.037 0.168 0.000 0.708 9 A CB 0.831 19.937 19.000 0.177 0.000 1.257 9 A HN 0.735 nan 8.150 nan 0.000 0.414 10 Y N 4.430 124.739 120.300 0.016 0.000 2.702 10 Y HA 0.300 4.850 4.550 -0.000 0.000 0.336 10 Y C -1.017 174.783 175.900 -0.166 0.000 1.235 10 Y CA -0.220 57.847 58.100 -0.055 0.000 1.492 10 Y CB 0.882 39.316 38.460 -0.044 0.000 1.308 10 Y HN 0.553 nan 8.280 nan 0.000 0.589 11 P HA -0.014 nan 4.420 nan 0.000 0.255 11 P C 0.401 177.368 177.300 -0.554 0.000 1.248 11 P CA 0.708 63.118 63.100 -1.149 0.000 0.807 11 P CB 0.079 31.024 31.700 -1.258 0.000 1.150 12 Y N 0.985 121.184 120.300 -0.169 0.000 2.181 12 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 12 Y C 1.320 177.194 175.900 -0.044 0.000 1.146 12 Y CA 0.983 59.032 58.100 -0.085 0.000 1.164 12 Y CB -1.589 36.840 38.460 -0.051 0.000 0.982 12 Y HN -0.140 nan 8.280 nan 0.000 0.515 13 T N 3.105 117.733 114.554 0.124 0.000 2.733 13 T HA 0.456 4.806 4.350 -0.000 0.000 0.294 13 T C -0.123 174.633 174.700 0.093 0.000 0.956 13 T CA -0.625 61.535 62.100 0.099 0.000 0.987 13 T CB 0.437 69.372 68.868 0.113 0.000 0.920 13 T HN 0.072 nan 8.240 nan 0.000 0.470 14 R N 3.327 123.872 120.500 0.075 0.000 2.422 14 R HA 0.325 4.665 4.340 -0.000 0.000 0.307 14 R C 0.777 177.117 176.300 0.066 0.000 1.004 14 R CA -0.474 55.684 56.100 0.097 0.000 0.882 14 R CB 1.025 31.365 30.300 0.067 0.000 1.164 14 R HN 0.578 nan 8.270 nan 0.000 0.489 15 L N 1.923 123.185 121.223 0.065 0.000 2.456 15 L HA -0.070 4.269 4.340 -0.000 0.000 0.224 15 L C 1.925 178.805 176.870 0.015 0.000 1.148 15 L CA 1.181 56.043 54.840 0.036 0.000 0.825 15 L CB -0.195 41.883 42.059 0.032 0.000 0.937 15 L HN 0.408 nan 8.230 nan 0.000 0.450 16 R N -0.205 120.307 120.500 0.021 0.000 2.235 16 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 16 R C 2.235 178.533 176.300 -0.004 0.000 1.059 16 R CA 0.473 56.576 56.100 0.006 0.000 0.997 16 R CB -0.132 30.176 30.300 0.014 0.000 0.884 16 R HN 0.405 nan 8.270 nan 0.000 0.462 17 R N 0.594 121.096 120.500 0.003 0.000 2.070 17 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 17 R C 1.705 177.980 176.300 -0.043 0.000 1.137 17 R CA 1.358 57.455 56.100 -0.006 0.000 0.945 17 R CB -0.357 29.948 30.300 0.009 0.000 0.845 17 R HN 0.208 nan 8.270 nan 0.000 0.430 18 N N 0.930 119.599 118.700 -0.052 0.000 2.272 18 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 18 N C 1.477 176.911 175.510 -0.126 0.000 1.014 18 N CA 1.097 54.084 53.050 -0.104 0.000 0.870 18 N CB -0.162 38.279 38.487 -0.076 0.000 0.975 18 N HN 0.278 nan 8.380 nan 0.000 0.433 19 R N 0.301 120.753 120.500 -0.079 0.000 2.307 19 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 19 R C 1.783 178.039 176.300 -0.073 0.000 1.000 19 R CA 0.136 56.192 56.100 -0.073 0.000 1.023 19 R CB 0.063 30.336 30.300 -0.044 0.000 0.908 19 R HN 0.052 nan 8.270 nan 0.000 0.473 20 R N 1.329 121.783 120.500 -0.077 0.000 2.075 20 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 20 R C -0.131 176.147 176.300 -0.038 0.000 1.126 20 R CA 1.424 57.500 56.100 -0.041 0.000 0.963 20 R CB 0.137 30.427 30.300 -0.016 0.000 0.858 20 R HN 0.076 nan 8.270 nan 0.000 0.435 21 D N -1.330 119.012 120.400 -0.098 0.000 2.527 21 D HA 0.057 4.697 4.640 -0.000 0.000 0.233 21 D C -0.286 175.936 176.300 -0.130 0.000 1.063 21 D CA -0.448 53.520 54.000 -0.052 0.000 0.880 21 D CB 1.667 42.511 40.800 0.073 0.000 1.457 21 D HN -0.072 nan 8.370 nan 0.000 0.475 22 D N 0.465 120.853 120.400 -0.020 0.000 2.133 22 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 22 D C 1.921 178.198 176.300 -0.037 0.000 0.997 22 D CA 1.478 55.468 54.000 -0.016 0.000 0.840 22 D CB -0.086 40.738 40.800 0.040 0.000 0.947 22 D HN 0.473 nan 8.370 nan 0.000 0.452 23 F N 0.647 120.599 119.950 0.003 0.000 2.134 23 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 23 F C 2.360 178.162 175.800 0.004 0.000 1.097 23 F CA 1.627 59.629 58.000 0.003 0.000 1.264 23 F CB -1.175 37.827 39.000 0.004 0.000 1.001 23 F HN 0.012 nan 8.300 nan 0.000 0.479 24 S N 0.755 115.664 115.700 -1.318 0.000 2.387 24 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 24 S C 2.012 176.396 174.600 -0.360 0.000 1.026 24 S CA 0.584 58.247 58.200 -0.895 0.000 0.972 24 S CB -0.757 61.856 63.200 -0.978 0.000 0.814 24 S HN 0.492 nan 8.310 nan 0.000 0.477 25 R N 1.302 121.632 120.500 -0.283 0.000 2.091 25 R HA 0.007 4.347 4.340 -0.000 0.000 0.238 25 R C 2.780 179.024 176.300 -0.094 0.000 1.136 25 R CA 1.680 57.693 56.100 -0.145 0.000 0.959 25 R CB -0.327 29.909 30.300 -0.106 0.000 0.856 25 R HN 0.461 nan 8.270 nan 0.000 0.437 26 R N 0.470 120.923 120.500 -0.078 0.000 2.081 26 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 26 R C 2.416 178.707 176.300 -0.014 0.000 1.131 26 R CA 1.163 57.248 56.100 -0.025 0.000 0.960 26 R CB -0.374 29.934 30.300 0.014 0.000 0.856 26 R HN 0.195 nan 8.270 nan 0.000 0.436 27 L N 0.469 121.681 121.223 -0.018 0.000 2.046 27 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 27 L C 2.357 179.221 176.870 -0.010 0.000 1.077 27 L CA 1.216 56.059 54.840 0.006 0.000 0.747 27 L CB -0.369 41.707 42.059 0.028 0.000 0.896 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 V N -2.967 116.925 119.914 -0.036 0.000 3.506 28 V HA 0.046 4.166 4.120 -0.000 0.000 0.263 28 V C 1.386 177.466 176.094 -0.023 0.000 1.203 28 V CA -0.230 62.054 62.300 -0.027 0.000 1.133 28 V CB -0.666 31.135 31.823 -0.037 0.000 0.802 28 V HN 0.281 nan 8.190 nan 0.000 0.459 29 R N 1.659 122.142 120.500 -0.028 0.000 2.526 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.319 29 R C 1.070 177.360 176.300 -0.016 0.000 0.888 29 R CA 0.842 56.928 56.100 -0.024 0.000 1.127 29 R CB 0.068 30.355 30.300 -0.022 0.000 0.888 29 R HN 0.631 nan 8.270 nan 0.000 0.410 30 E N 2.597 122.787 120.200 -0.017 0.000 2.230 30 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 30 E C -0.095 176.498 176.600 -0.012 0.000 0.987 30 E CA 0.605 56.998 56.400 -0.013 0.000 0.841 30 E CB 0.222 29.913 29.700 -0.015 0.000 0.783 30 E HN 0.588 nan 8.360 nan 0.000 0.481 31 N N -0.150 118.541 118.700 -0.015 0.000 2.396 31 N HA 0.303 5.043 4.740 -0.000 0.000 0.275 31 N C -1.318 174.183 175.510 -0.014 0.000 1.218 31 N CA -0.374 52.668 53.050 -0.014 0.000 0.812 31 N CB 2.947 41.425 38.487 -0.016 0.000 1.592 31 N HN -0.154 nan 8.380 nan 0.000 0.480 32 V N -1.250 118.657 119.914 -0.012 0.000 2.932 32 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 32 V C -0.560 175.530 176.094 -0.008 0.000 1.147 32 V CA -1.066 61.227 62.300 -0.010 0.000 0.951 32 V CB 1.917 33.735 31.823 -0.008 0.000 1.031 32 V HN 0.555 nan 8.190 nan 0.000 0.426 33 L N 3.749 124.969 121.223 -0.005 0.000 2.380 33 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 33 L C 0.573 177.441 176.870 -0.003 0.000 1.138 33 L CA 1.250 56.090 54.840 -0.000 0.000 0.832 33 L CB 1.371 43.434 42.059 0.008 0.000 1.124 33 L HN 1.250 nan 8.230 nan 0.000 0.454 34 T N 0.822 115.373 114.554 -0.005 0.000 2.887 34 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 34 T C 0.685 175.382 174.700 -0.005 0.000 1.087 34 T CA -0.146 61.952 62.100 -0.004 0.000 1.009 34 T CB 1.133 69.998 68.868 -0.005 0.000 1.203 34 T HN 0.365 nan 8.240 nan 0.000 0.518 35 V N 0.878 120.791 119.914 -0.001 0.000 2.594 35 V HA -0.089 4.031 4.120 -0.000 0.000 0.253 35 V C 1.778 177.865 176.094 -0.011 0.000 1.069 35 V CA 2.188 64.486 62.300 -0.004 0.000 1.082 35 V CB -1.013 30.812 31.823 0.004 0.000 0.680 35 V HN 0.896 nan 8.190 nan 0.000 0.469 36 D N 0.327 120.721 120.400 -0.009 0.000 2.265 36 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 36 D C 1.515 177.804 176.300 -0.020 0.000 0.977 36 D CA 1.338 55.332 54.000 -0.010 0.000 0.871 36 D CB -0.221 40.574 40.800 -0.008 0.000 0.925 36 D HN 0.558 nan 8.370 nan 0.000 0.485 37 D N -0.213 120.167 120.400 -0.033 0.000 2.340 37 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 37 D C 0.538 176.802 176.300 -0.060 0.000 1.039 37 D CA 0.087 54.051 54.000 -0.060 0.000 0.866 37 D CB 0.703 41.468 40.800 -0.058 0.000 0.913 37 D HN 0.229 nan 8.370 nan 0.000 0.523 38 L N 1.184 122.378 121.223 -0.048 0.000 2.307 38 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 38 L C -0.140 176.668 176.870 -0.103 0.000 1.023 38 L CA -0.565 54.230 54.840 -0.074 0.000 0.810 38 L CB 1.981 44.003 42.059 -0.061 0.000 1.231 38 L HN -0.323 nan 8.230 nan 0.000 0.423 39 I N 4.124 124.598 120.570 -0.160 0.000 2.406 39 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 39 I C -0.716 175.202 176.117 -0.333 0.000 0.999 39 I CA -0.659 60.507 61.300 -0.225 0.000 1.124 39 I CB 2.240 40.106 38.000 -0.224 0.000 1.289 39 I HN 0.349 nan 8.210 nan 0.000 0.441 40 L N 10.019 131.015 121.223 -0.378 0.000 2.255 40 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 40 L C -2.507 174.060 176.870 -0.505 0.000 1.046 40 L CA -1.793 52.745 54.840 -0.503 0.000 0.816 40 L CB 0.521 42.171 42.059 -0.682 0.000 1.197 40 L HN 0.246 nan 8.230 nan 0.000 0.427 41 P HA 0.284 nan 4.420 nan 0.000 0.279 41 P C -1.411 175.655 177.300 -0.390 0.000 1.239 41 P CA -0.240 62.642 63.100 -0.363 0.000 0.789 41 P CB 1.502 32.941 31.700 -0.435 0.000 0.933 42 V N 3.984 123.728 119.914 -0.284 0.000 2.841 42 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 42 V C -1.650 174.316 176.094 -0.213 0.000 1.090 42 V CA -0.950 61.179 62.300 -0.286 0.000 0.930 42 V CB 1.173 32.891 31.823 -0.175 0.000 1.014 42 V HN 0.175 nan 8.190 nan 0.000 0.425 43 F N 5.194 125.240 119.950 0.159 0.000 2.411 43 F HA 0.655 5.182 4.527 -0.000 0.000 0.350 43 F C 0.321 176.171 175.800 0.083 0.000 1.114 43 F CA -0.582 57.483 58.000 0.108 0.000 1.135 43 F CB 1.603 40.610 39.000 0.011 0.000 1.120 43 F HN 0.323 nan 8.300 nan 0.000 0.495 44 V N 5.431 125.488 119.914 0.239 0.000 2.378 44 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 44 V C 0.064 176.226 176.094 0.113 0.000 1.016 44 V CA -0.855 61.535 62.300 0.150 0.000 0.840 44 V CB 1.240 33.128 31.823 0.108 0.000 0.994 44 V HN 0.576 nan 8.190 nan 0.000 0.431 45 L N 2.908 124.186 121.223 0.092 0.000 2.418 45 L HA 0.447 4.787 4.340 -0.000 0.000 0.265 45 L C 0.622 177.522 176.870 0.051 0.000 1.143 45 L CA -0.280 54.595 54.840 0.059 0.000 0.809 45 L CB 0.725 42.813 42.059 0.048 0.000 1.124 45 L HN 0.560 nan 8.230 nan 0.000 0.456 46 D N 0.325 120.748 120.400 0.039 0.000 2.384 46 D HA 0.444 5.084 4.640 -0.000 0.000 0.244 46 D C 0.436 176.752 176.300 0.027 0.000 1.251 46 D CA 1.195 55.215 54.000 0.033 0.000 0.961 46 D CB 1.153 41.970 40.800 0.027 0.000 1.116 46 D HN 0.714 nan 8.370 nan 0.000 0.484 47 G N -1.102 107.712 108.800 0.022 0.000 2.660 47 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 47 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 47 G C -1.173 173.738 174.900 0.019 0.000 1.345 47 G CA -0.200 44.910 45.100 0.017 0.000 0.877 47 G HN 0.687 nan 8.290 nan 0.000 0.549 48 V N 0.914 120.837 119.914 0.015 0.000 2.760 48 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 48 V C 0.829 176.931 176.094 0.013 0.000 1.077 48 V CA 0.403 62.711 62.300 0.014 0.000 0.910 48 V CB 1.657 33.486 31.823 0.009 0.000 1.008 48 V HN 1.596 nan 8.190 nan 0.000 0.424 49 N N 2.716 121.425 118.700 0.014 0.000 2.754 49 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 49 N C -0.367 175.153 175.510 0.016 0.000 1.093 49 N CA 0.238 53.295 53.050 0.013 0.000 0.699 49 N CB 0.009 38.501 38.487 0.008 0.000 1.016 49 N HN 0.711 nan 8.380 nan 0.000 0.552 50 Q N 0.880 120.693 119.800 0.022 0.000 2.293 50 Q HA 0.456 4.796 4.340 -0.000 0.000 0.261 50 Q C -0.298 175.722 176.000 0.033 0.000 0.960 50 Q CA -0.013 55.804 55.803 0.024 0.000 0.882 50 Q CB 1.674 30.426 28.738 0.023 0.000 1.275 50 Q HN 0.262 nan 8.270 nan 0.000 0.445 51 R N 1.653 122.171 120.500 0.030 0.000 2.512 51 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 51 R C -0.856 175.462 176.300 0.030 0.000 1.097 51 R CA -0.379 55.744 56.100 0.040 0.000 0.940 51 R CB 1.974 32.297 30.300 0.039 0.000 1.198 51 R HN 0.530 nan 8.270 nan 0.000 0.429 52 E N 1.500 121.719 120.200 0.031 0.000 2.224 52 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 52 E C -0.760 175.845 176.600 0.009 0.000 0.878 52 E CA -0.603 55.803 56.400 0.010 0.000 0.759 52 E CB 2.416 32.110 29.700 -0.010 0.000 1.164 52 E HN 0.359 nan 8.360 nan 0.000 0.414 53 S N 1.967 117.670 115.700 0.004 0.000 2.584 53 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 53 S C 0.219 174.799 174.600 -0.033 0.000 1.346 53 S CA -0.154 58.047 58.200 0.002 0.000 1.018 53 S CB 0.344 63.549 63.200 0.008 0.000 0.899 53 S HN 0.347 nan 8.310 nan 0.000 0.542 54 I N 2.840 123.386 120.570 -0.040 0.000 2.448 54 I HA 0.263 4.433 4.170 -0.000 0.000 0.281 54 I C -1.996 174.089 176.117 -0.053 0.000 1.027 54 I CA -2.100 59.147 61.300 -0.088 0.000 1.111 54 I CB 2.034 39.936 38.000 -0.163 0.000 1.236 54 I HN 0.395 nan 8.210 nan 0.000 0.452 55 P HA -0.173 nan 4.420 nan 0.000 0.216 55 P C 1.430 178.717 177.300 -0.023 0.000 1.150 55 P CA 1.219 64.301 63.100 -0.029 0.000 0.837 55 P CB 0.157 31.837 31.700 -0.033 0.000 0.786 56 S N -2.409 113.267 115.700 -0.039 0.000 2.607 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 56 S C 0.925 175.531 174.600 0.010 0.000 0.969 56 S CA 0.430 58.617 58.200 -0.021 0.000 0.927 56 S CB -0.885 62.294 63.200 -0.035 0.000 0.772 56 S HN 0.051 nan 8.310 nan 0.000 0.533 57 M N 2.323 121.932 119.600 0.015 0.000 2.353 57 M HA 0.368 4.848 4.480 -0.000 0.000 0.218 57 M C -3.048 173.363 176.300 0.184 0.000 1.044 57 M CA -1.834 53.535 55.300 0.114 0.000 0.615 57 M CB 1.898 34.464 32.600 -0.056 0.000 1.531 57 M HN -0.119 nan 8.290 nan 0.000 0.378 58 P HA 0.111 nan 4.420 nan 0.000 0.264 58 P C 1.028 178.463 177.300 0.224 0.000 1.193 58 P CA 1.212 64.392 63.100 0.133 0.000 0.763 58 P CB 0.685 32.422 31.700 0.061 0.000 0.810 59 G N 1.360 110.259 108.800 0.165 0.000 2.176 59 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 59 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 59 G C -0.119 174.882 174.900 0.169 0.000 0.979 59 G CA -0.074 45.139 45.100 0.188 0.000 0.641 59 G HN 0.541 nan 8.290 nan 0.000 0.530 60 V N 0.872 120.858 119.914 0.121 0.000 2.435 60 V HA 0.652 4.772 4.120 -0.000 0.000 0.290 60 V C 0.119 176.271 176.094 0.096 0.000 1.030 60 V CA -0.628 61.716 62.300 0.073 0.000 0.881 60 V CB 1.729 33.526 31.823 -0.042 0.000 0.983 60 V HN 0.357 nan 8.190 nan 0.000 0.445 61 E N 3.213 123.498 120.200 0.143 0.000 2.238 61 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 61 E C -0.891 175.823 176.600 0.190 0.000 0.887 61 E CA -0.975 55.503 56.400 0.131 0.000 0.769 61 E CB 2.402 32.175 29.700 0.120 0.000 1.187 61 E HN 0.562 nan 8.360 nan 0.000 0.416 62 R N 2.077 122.657 120.500 0.134 0.000 2.390 62 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 62 R C -0.407 175.969 176.300 0.128 0.000 1.070 62 R CA -0.153 56.042 56.100 0.159 0.000 1.014 62 R CB 0.487 30.826 30.300 0.064 0.000 1.007 62 R HN 0.292 nan 8.270 nan 0.000 0.466 63 L N 1.745 123.057 121.223 0.148 0.000 2.385 63 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 63 L C 0.305 177.234 176.870 0.099 0.000 0.990 63 L CA -0.899 54.012 54.840 0.119 0.000 0.821 63 L CB 2.243 44.392 42.059 0.150 0.000 1.279 63 L HN 0.781 nan 8.230 nan 0.000 0.412 64 S N 1.601 117.342 115.700 0.070 0.000 2.596 64 S HA 0.279 4.749 4.470 -0.000 0.000 0.260 64 S C 1.144 175.781 174.600 0.062 0.000 1.336 64 S CA -0.513 57.722 58.200 0.058 0.000 0.993 64 S CB 0.947 64.171 63.200 0.039 0.000 0.923 64 S HN 0.533 nan 8.310 nan 0.000 0.567 65 I N 1.426 122.028 120.570 0.054 0.000 2.315 65 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 65 I C 2.419 178.564 176.117 0.047 0.000 1.117 65 I CA 1.534 62.867 61.300 0.056 0.000 1.404 65 I CB -0.563 37.464 38.000 0.046 0.000 1.071 65 I HN 0.835 nan 8.210 nan 0.000 0.419 66 D N 0.616 121.035 120.400 0.031 0.000 2.123 66 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 66 D C 1.799 178.109 176.300 0.017 0.000 0.992 66 D CA 1.279 55.291 54.000 0.019 0.000 0.833 66 D CB -0.472 40.335 40.800 0.011 0.000 0.954 66 D HN 0.349 nan 8.370 nan 0.000 0.455 67 Q N 0.017 119.831 119.800 0.023 0.000 2.172 67 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 67 Q C 2.466 178.466 176.000 0.001 0.000 0.964 67 Q CA 0.244 56.054 55.803 0.012 0.000 0.855 67 Q CB -0.491 28.263 28.738 0.027 0.000 0.918 67 Q HN 0.340 nan 8.270 nan 0.000 0.444 68 L N 0.553 121.803 121.223 0.046 0.000 2.046 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 68 L C 2.079 178.961 176.870 0.021 0.000 1.077 68 L CA 1.442 56.327 54.840 0.075 0.000 0.747 68 L CB -0.612 41.538 42.059 0.152 0.000 0.896 68 L HN 0.122 nan 8.230 nan 0.000 0.432 69 L N -0.989 120.275 121.223 0.069 0.000 2.042 69 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 69 L C 2.511 179.441 176.870 0.101 0.000 1.076 69 L CA 1.634 56.559 54.840 0.142 0.000 0.749 69 L CB -0.540 41.567 42.059 0.080 0.000 0.893 69 L HN 0.293 nan 8.230 nan 0.000 0.432 70 I N -0.632 119.932 120.570 -0.011 0.000 2.142 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 70 I C 2.625 178.611 176.117 -0.217 0.000 1.078 70 I CA 1.070 62.332 61.300 -0.062 0.000 1.343 70 I CB -0.341 37.624 38.000 -0.058 0.000 1.046 70 I HN 0.229 nan 8.210 nan 0.000 0.405 71 E N 0.996 120.967 120.200 -0.381 0.000 2.118 71 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 71 E C 2.313 178.096 176.600 -1.363 0.000 0.992 71 E CA 1.507 57.422 56.400 -0.809 0.000 0.804 71 E CB -0.448 28.729 29.700 -0.872 0.000 0.741 71 E HN 0.523 nan 8.360 nan 0.000 0.458 72 A N 1.393 123.557 122.820 -1.094 0.000 2.019 72 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 72 A C 1.995 179.136 177.584 -0.738 0.000 1.164 72 A CA 1.388 52.938 52.037 -0.811 0.000 0.644 72 A CB -0.443 18.373 19.000 -0.307 0.000 0.805 72 A HN 0.256 nan 8.150 nan 0.000 0.449 73 E N -0.617 119.333 120.200 -0.417 0.000 2.070 73 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 73 E C 2.023 178.491 176.600 -0.221 0.000 1.004 73 E CA 1.558 57.849 56.400 -0.180 0.000 0.805 73 E CB -0.131 29.584 29.700 0.025 0.000 0.744 73 E HN 0.760 nan 8.360 nan 0.000 0.451 74 E N 0.310 120.334 120.200 -0.292 0.000 2.072 74 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 74 E C 1.720 178.276 176.600 -0.073 0.000 0.985 74 E CA 1.212 57.501 56.400 -0.186 0.000 0.801 74 E CB -0.130 29.442 29.700 -0.212 0.000 0.750 74 E HN 0.300 nan 8.360 nan 0.000 0.452 75 W N 0.211 121.435 121.300 -0.127 0.000 2.338 75 W HA -0.120 4.540 4.660 -0.000 0.000 0.304 75 W C 2.178 178.600 176.519 -0.161 0.000 1.212 75 W CA 0.725 57.989 57.345 -0.135 0.000 1.264 75 W CB -1.298 28.068 29.460 -0.157 0.000 1.142 75 W HN 0.049 nan 8.180 nan 0.000 0.512 76 V N 1.057 120.937 119.914 -0.057 0.000 2.295 76 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 76 V C 2.610 178.686 176.094 -0.031 0.000 1.049 76 V CA 2.455 64.689 62.300 -0.110 0.000 1.024 76 V CB -1.569 30.082 31.823 -0.288 0.000 0.648 76 V HN 0.136 nan 8.190 nan 0.000 0.447 77 A N -0.481 122.323 122.820 -0.027 0.000 1.978 77 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 77 A C 2.107 179.703 177.584 0.020 0.000 1.170 77 A CA 1.668 53.707 52.037 0.004 0.000 0.636 77 A CB -0.540 18.461 19.000 0.001 0.000 0.810 77 A HN 0.536 nan 8.150 nan 0.000 0.448 78 L N -1.386 119.859 121.223 0.037 0.000 2.610 78 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 78 L C 1.729 178.621 176.870 0.036 0.000 1.149 78 L CA 0.572 55.441 54.840 0.048 0.000 0.872 78 L CB -0.168 41.940 42.059 0.082 0.000 0.992 78 L HN 0.605 nan 8.230 nan 0.000 0.447 79 G N 0.461 109.277 108.800 0.027 0.000 2.157 79 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 79 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 79 G C 0.322 175.226 174.900 0.007 0.000 0.979 79 G CA -0.317 44.792 45.100 0.015 0.000 0.650 79 G HN 0.272 nan 8.290 nan 0.000 0.529 80 I N 1.960 122.536 120.570 0.009 0.000 2.752 80 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 80 I C -0.108 175.990 176.117 -0.031 0.000 1.180 80 I CA -1.131 60.156 61.300 -0.022 0.000 1.404 80 I CB 0.851 38.824 38.000 -0.045 0.000 1.389 80 I HN -0.026 nan 8.210 nan 0.000 0.549 81 P HA -0.054 nan 4.420 nan 0.000 0.218 81 P C 0.051 177.325 177.300 -0.042 0.000 1.149 81 P CA 0.929 64.014 63.100 -0.026 0.000 0.817 81 P CB 0.334 32.027 31.700 -0.012 0.000 0.785 82 A N -1.465 121.309 122.820 -0.076 0.000 2.612 82 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 82 A C -1.539 175.949 177.584 -0.160 0.000 1.075 82 A CA -0.637 51.340 52.037 -0.100 0.000 0.680 82 A CB 0.605 19.543 19.000 -0.103 0.000 1.279 82 A HN -0.049 nan 8.150 nan 0.000 0.411 83 L N 0.521 121.647 121.223 -0.163 0.000 2.330 83 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 83 L C 0.313 177.045 176.870 -0.231 0.000 1.013 83 L CA -0.906 53.799 54.840 -0.225 0.000 0.816 83 L CB 2.101 44.056 42.059 -0.174 0.000 1.287 83 L HN 0.874 nan 8.230 nan 0.000 0.435 84 A N 3.516 126.173 122.820 -0.272 0.000 2.267 84 A HA 0.667 4.987 4.320 -0.000 0.000 0.315 84 A C -0.555 176.787 177.584 -0.402 0.000 1.297 84 A CA -0.483 51.365 52.037 -0.315 0.000 0.865 84 A CB 0.365 19.225 19.000 -0.233 0.000 1.165 84 A HN 0.628 nan 8.150 nan 0.000 0.513 85 L N 2.044 122.991 121.223 -0.460 0.000 2.349 85 L HA 0.452 4.791 4.340 -0.000 0.000 0.275 85 L C -1.070 175.418 176.870 -0.637 0.000 1.115 85 L CA -0.017 54.600 54.840 -0.373 0.000 0.820 85 L CB 0.502 42.423 42.059 -0.230 0.000 1.135 85 L HN 0.635 nan 8.230 nan 0.000 0.445 86 F N 3.796 123.753 119.950 0.011 0.000 2.532 86 F HA 0.360 4.887 4.527 -0.000 0.000 0.365 86 F C -2.050 173.817 175.800 0.112 0.000 1.112 86 F CA -2.275 55.791 58.000 0.111 0.000 1.082 86 F CB 1.212 40.346 39.000 0.223 0.000 1.319 86 F HN 0.266 nan 8.300 nan 0.000 0.457 87 P HA 0.097 nan 4.420 nan 0.000 0.271 87 P C -0.484 176.863 177.300 0.079 0.000 1.218 87 P CA -0.085 63.092 63.100 0.129 0.000 0.780 87 P CB 1.888 33.663 31.700 0.125 0.000 0.901 88 V N 3.595 123.540 119.914 0.052 0.000 2.288 88 V HA 0.118 4.238 4.120 -0.000 0.000 0.266 88 V C 0.689 176.766 176.094 -0.028 0.000 1.048 88 V CA -0.160 62.127 62.300 -0.023 0.000 0.842 88 V CB 0.147 31.955 31.823 -0.025 0.000 1.064 88 V HN 0.525 nan 8.190 nan 0.000 0.472 89 T N 7.932 122.441 114.554 -0.075 0.000 2.834 89 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 89 T C -2.186 172.498 174.700 -0.026 0.000 0.966 89 T CA -0.587 61.490 62.100 -0.039 0.000 1.141 89 T CB 0.755 69.551 68.868 -0.120 0.000 0.905 89 T HN 0.400 nan 8.240 nan 0.000 0.535 90 P HA 0.051 nan 4.420 nan 0.000 0.266 90 P C 1.081 178.377 177.300 -0.007 0.000 1.195 90 P CA -0.213 62.886 63.100 -0.002 0.000 0.768 90 P CB 0.463 32.169 31.700 0.010 0.000 0.838 91 V N 3.078 122.982 119.914 -0.017 0.000 2.324 91 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 91 V C 2.235 178.323 176.094 -0.010 0.000 1.060 91 V CA 2.328 64.617 62.300 -0.020 0.000 1.042 91 V CB -1.087 30.723 31.823 -0.022 0.000 0.650 91 V HN 0.724 nan 8.190 nan 0.000 0.450 92 E N 0.831 121.028 120.200 -0.005 0.000 2.338 92 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 92 E C 1.654 178.255 176.600 0.002 0.000 1.007 92 E CA 1.099 57.498 56.400 -0.002 0.000 0.849 92 E CB -0.306 29.392 29.700 -0.002 0.000 0.774 92 E HN 0.575 nan 8.360 nan 0.000 0.506 93 K N 0.777 121.185 120.400 0.014 0.000 2.444 93 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 93 K C 0.206 176.835 176.600 0.048 0.000 1.024 93 K CA 0.039 56.344 56.287 0.029 0.000 1.077 93 K CB 0.332 32.864 32.500 0.053 0.000 0.833 93 K HN -0.006 nan 8.250 nan 0.000 0.517 94 K N 1.153 121.568 120.400 0.024 0.000 2.174 94 K HA 0.213 4.533 4.320 -0.000 0.000 0.275 94 K C -0.069 176.525 176.600 -0.010 0.000 1.015 94 K CA -0.344 55.951 56.287 0.014 0.000 0.933 94 K CB 1.513 33.998 32.500 -0.025 0.000 1.025 94 K HN 0.016 nan 8.250 nan 0.000 0.463 95 S N 0.979 116.665 115.700 -0.024 0.000 2.643 95 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 95 S C 0.510 175.080 174.600 -0.049 0.000 1.166 95 S CA -0.988 57.194 58.200 -0.029 0.000 0.815 95 S CB 0.447 63.637 63.200 -0.018 0.000 1.139 95 S HN 0.475 nan 8.310 nan 0.000 0.472 96 L N 0.878 122.092 121.223 -0.015 0.000 2.056 96 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 96 L C 1.917 178.809 176.870 0.037 0.000 1.078 96 L CA 2.169 57.022 54.840 0.021 0.000 0.749 96 L CB -0.626 41.466 42.059 0.055 0.000 0.901 96 L HN 0.932 nan 8.230 nan 0.000 0.433 97 D N -0.354 120.062 120.400 0.026 0.000 2.340 97 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 97 D C 1.127 177.444 176.300 0.029 0.000 1.039 97 D CA 0.653 54.676 54.000 0.039 0.000 0.866 97 D CB 0.025 40.852 40.800 0.045 0.000 0.913 97 D HN 0.137 nan 8.370 nan 0.000 0.523 98 A N -0.362 122.461 122.820 0.005 0.000 2.799 98 A HA -0.184 4.136 4.320 -0.000 0.000 0.287 98 A C 1.903 179.375 177.584 -0.187 0.000 1.484 98 A CA 1.186 53.222 52.037 -0.001 0.000 0.813 98 A CB -2.179 16.867 19.000 0.077 0.000 1.009 98 A HN 0.822 nan 8.150 nan 0.000 0.545 99 A N -0.721 121.954 122.820 -0.243 0.000 2.024 99 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 99 A C 1.712 178.719 177.584 -0.960 0.000 1.164 99 A CA 2.156 53.828 52.037 -0.608 0.000 0.643 99 A CB -0.291 18.515 19.000 -0.323 0.000 0.806 99 A HN 1.055 nan 8.150 nan 0.000 0.451 100 E N 0.387 120.228 120.200 -0.599 0.000 2.265 100 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 100 E C 1.854 177.816 176.600 -1.063 0.000 0.996 100 E CA 1.166 57.206 56.400 -0.601 0.000 0.832 100 E CB -0.463 29.119 29.700 -0.197 0.000 0.756 100 E HN 0.504 nan 8.360 nan 0.000 0.491 101 A N 0.229 122.177 122.820 -1.454 0.000 1.927 101 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 101 A C 1.729 178.964 177.584 -0.581 0.000 1.185 101 A CA 1.889 53.127 52.037 -1.331 0.000 0.639 101 A CB -0.902 17.724 19.000 -0.623 0.000 0.820 101 A HN 0.620 nan 8.150 nan 0.000 0.451 102 Y N -2.175 117.909 120.300 -0.360 0.000 2.584 102 Y HA 0.429 4.979 4.550 -0.000 0.000 0.254 102 Y C 0.229 176.041 175.900 -0.148 0.000 1.177 102 Y CA -1.316 56.650 58.100 -0.223 0.000 1.216 102 Y CB -0.904 37.446 38.460 -0.184 0.000 1.172 102 Y HN 0.164 nan 8.280 nan 0.000 0.529 103 N N 3.834 122.378 118.700 -0.260 0.000 2.438 103 N HA 0.064 4.804 4.740 -0.000 0.000 0.267 103 N C -1.913 173.577 175.510 -0.033 0.000 1.222 103 N CA -2.033 50.933 53.050 -0.141 0.000 0.930 103 N CB 1.299 39.669 38.487 -0.195 0.000 1.083 103 N HN 0.072 nan 8.380 nan 0.000 0.476 104 P HA -0.055 nan 4.420 nan 0.000 0.225 104 P C 0.078 177.387 177.300 0.016 0.000 1.148 104 P CA 1.103 64.218 63.100 0.025 0.000 0.779 104 P CB 0.378 32.096 31.700 0.029 0.000 0.780 105 E N -0.735 119.467 120.200 0.002 0.000 2.501 105 E HA 0.201 4.551 4.350 -0.000 0.000 0.200 105 E C 1.153 177.757 176.600 0.007 0.000 1.016 105 E CA -0.084 56.319 56.400 0.005 0.000 0.921 105 E CB -0.011 29.689 29.700 0.001 0.000 1.034 105 E HN 0.123 nan 8.360 nan 0.000 0.468 106 G N 0.879 109.680 108.800 0.002 0.000 2.636 106 G HA2 0.133 4.093 3.960 -0.000 0.000 0.246 106 G HA3 0.133 4.093 3.960 -0.000 0.000 0.246 106 G C 1.212 176.146 174.900 0.057 0.000 1.216 106 G CA -0.525 44.591 45.100 0.027 0.000 0.854 106 G HN 0.062 nan 8.290 nan 0.000 0.572 107 I N 1.054 121.677 120.570 0.088 0.000 2.208 107 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 107 I C 3.094 179.247 176.117 0.060 0.000 1.097 107 I CA 1.768 63.114 61.300 0.076 0.000 1.363 107 I CB -0.189 37.865 38.000 0.090 0.000 1.051 107 I HN 0.537 nan 8.210 nan 0.000 0.413 108 A N -0.026 122.840 122.820 0.077 0.000 1.902 108 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 108 A C 2.208 179.768 177.584 -0.041 0.000 1.181 108 A CA 1.613 53.649 52.037 -0.002 0.000 0.623 108 A CB -0.521 18.472 19.000 -0.012 0.000 0.818 108 A HN 0.390 nan 8.150 nan 0.000 0.443 109 Q N -0.438 119.372 119.800 0.016 0.000 2.079 109 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 109 Q C 2.316 178.323 176.000 0.011 0.000 0.974 109 Q CA 1.556 57.373 55.803 0.023 0.000 0.840 109 Q CB -0.208 28.565 28.738 0.059 0.000 0.898 109 Q HN 0.595 nan 8.270 nan 0.000 0.430 110 R N -0.125 120.386 120.500 0.018 0.000 2.081 110 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 110 R C 2.219 178.528 176.300 0.015 0.000 1.131 110 R CA 1.234 57.344 56.100 0.017 0.000 0.960 110 R CB -0.471 29.842 30.300 0.022 0.000 0.856 110 R HN 0.267 nan 8.270 nan 0.000 0.436 111 A N 0.448 123.277 122.820 0.015 0.000 1.902 111 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 111 A C 2.194 179.785 177.584 0.011 0.000 1.181 111 A CA 1.892 53.941 52.037 0.021 0.000 0.623 111 A CB -0.722 18.291 19.000 0.022 0.000 0.818 111 A HN 0.273 nan 8.150 nan 0.000 0.443 112 T N -0.290 114.253 114.554 -0.019 0.000 2.674 112 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 112 T C 2.074 176.772 174.700 -0.002 0.000 1.039 112 T CA 1.528 63.611 62.100 -0.028 0.000 1.150 112 T CB -0.265 68.562 68.868 -0.068 0.000 0.864 112 T HN 0.496 nan 8.240 nan 0.000 0.427 113 R N 0.876 121.376 120.500 -0.000 0.000 2.103 113 R HA -0.071 4.269 4.340 -0.000 0.000 0.242 113 R C 2.789 179.091 176.300 0.004 0.000 1.142 113 R CA 1.425 57.527 56.100 0.004 0.000 0.960 113 R CB -0.537 29.766 30.300 0.005 0.000 0.858 113 R HN 0.388 nan 8.270 nan 0.000 0.439 114 A N 1.033 123.858 122.820 0.009 0.000 1.873 114 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 114 A C 2.190 179.785 177.584 0.018 0.000 1.186 114 A CA 1.139 53.180 52.037 0.006 0.000 0.616 114 A CB -0.457 18.553 19.000 0.016 0.000 0.823 114 A HN 0.165 nan 8.150 nan 0.000 0.442 115 L N -1.047 120.215 121.223 0.065 0.000 2.056 115 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 115 L C 2.766 179.705 176.870 0.114 0.000 1.078 115 L CA 0.880 55.807 54.840 0.145 0.000 0.749 115 L CB -0.445 41.722 42.059 0.180 0.000 0.901 115 L HN 0.206 nan 8.230 nan 0.000 0.433 116 R N 0.154 120.688 120.500 0.058 0.000 2.105 116 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 116 R C 2.059 178.368 176.300 0.015 0.000 1.135 116 R CA 1.364 57.489 56.100 0.041 0.000 0.967 116 R CB -0.537 29.775 30.300 0.020 0.000 0.861 116 R HN 0.518 nan 8.270 nan 0.000 0.442 117 E N 0.364 120.555 120.200 -0.014 0.000 2.046 117 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 117 E C 2.030 178.562 176.600 -0.114 0.000 0.982 117 E CA 0.973 57.343 56.400 -0.050 0.000 0.800 117 E CB 0.066 29.735 29.700 -0.052 0.000 0.756 117 E HN 0.017 nan 8.360 nan 0.000 0.449 118 R N -0.528 119.854 120.500 -0.197 0.000 2.093 118 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 118 R C -0.109 175.797 176.300 -0.657 0.000 1.101 118 R CA 1.042 56.848 56.100 -0.491 0.000 0.979 118 R CB 0.070 29.971 30.300 -0.664 0.000 0.877 118 R HN 0.069 nan 8.270 nan 0.000 0.441 119 F N 0.205 120.157 119.950 0.004 0.000 2.550 119 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 119 F C -1.926 173.879 175.800 0.008 0.000 1.219 119 F CA -2.701 55.305 58.000 0.009 0.000 1.203 119 F CB 1.930 40.942 39.000 0.021 0.000 1.436 119 F HN -0.036 nan 8.300 nan 0.000 0.541 120 P HA -0.136 nan 4.420 nan 0.000 0.222 120 P C 1.267 178.613 177.300 0.077 0.000 1.147 120 P CA 1.277 64.421 63.100 0.074 0.000 0.790 120 P CB 0.409 32.132 31.700 0.039 0.000 0.780 121 E N -1.062 119.196 120.200 0.096 0.000 2.442 121 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 121 E C 0.649 177.285 176.600 0.061 0.000 1.030 121 E CA -0.065 56.376 56.400 0.069 0.000 0.869 121 E CB -0.349 29.390 29.700 0.065 0.000 0.857 121 E HN 0.220 nan 8.360 nan 0.000 0.505 122 L N 1.236 122.512 121.223 0.088 0.000 2.367 122 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 122 L C 0.463 177.349 176.870 0.027 0.000 1.129 122 L CA -0.097 54.773 54.840 0.049 0.000 0.839 122 L CB 1.122 43.214 42.059 0.055 0.000 1.133 122 L HN -0.059 nan 8.230 nan 0.000 0.453 123 G N 6.499 115.294 108.800 -0.008 0.000 2.364 123 G HA2 0.448 4.408 3.960 -0.000 0.000 0.267 123 G HA3 0.448 4.408 3.960 -0.000 0.000 0.267 123 G C -0.494 174.374 174.900 -0.053 0.000 1.233 123 G CA -0.500 44.580 45.100 -0.033 0.000 0.885 123 G HN 0.518 nan 8.290 nan 0.000 0.490 124 I N 3.991 124.526 120.570 -0.058 0.000 2.389 124 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 124 I C -0.449 175.595 176.117 -0.122 0.000 0.999 124 I CA -0.976 60.273 61.300 -0.084 0.000 1.129 124 I CB 1.596 39.560 38.000 -0.060 0.000 1.288 124 I HN 0.242 nan 8.210 nan 0.000 0.444 125 I N 5.857 126.328 120.570 -0.166 0.000 2.388 125 I HA 0.195 4.365 4.170 -0.000 0.000 0.281 125 I C 0.821 176.796 176.117 -0.237 0.000 1.046 125 I CA -0.376 60.812 61.300 -0.186 0.000 1.187 125 I CB 0.750 38.625 38.000 -0.208 0.000 1.351 125 I HN 0.513 nan 8.210 nan 0.000 0.472 126 T N 1.060 115.482 114.554 -0.221 0.000 2.882 126 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 126 T C -0.174 174.418 174.700 -0.180 0.000 1.014 126 T CA -0.624 61.287 62.100 -0.316 0.000 1.049 126 T CB 1.930 70.450 68.868 -0.581 0.000 1.001 126 T HN 0.442 nan 8.240 nan 0.000 0.525 127 D N 0.960 121.247 120.400 -0.189 0.000 2.317 127 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 127 D C -0.794 175.626 176.300 0.200 0.000 1.112 127 D CA -0.521 53.460 54.000 -0.032 0.000 0.840 127 D CB 0.780 41.513 40.800 -0.112 0.000 1.078 127 D HN 0.402 nan 8.370 nan 0.000 0.486 128 V N 3.282 123.288 119.914 0.152 0.000 2.348 128 V HA 0.784 4.904 4.120 -0.000 0.000 0.270 128 V C 0.131 176.267 176.094 0.069 0.000 1.037 128 V CA -0.125 62.251 62.300 0.126 0.000 0.872 128 V CB 0.136 31.993 31.823 0.057 0.000 1.002 128 V HN 0.817 nan 8.190 nan 0.000 0.464 129 A N 4.606 127.502 122.820 0.127 0.000 2.594 129 A HA 0.558 4.878 4.320 -0.000 0.000 0.301 129 A C -0.383 177.344 177.584 0.238 0.000 1.022 129 A CA -0.548 51.559 52.037 0.117 0.000 0.738 129 A CB 0.729 19.781 19.000 0.086 0.000 1.263 129 A HN 0.579 nan 8.150 nan 0.000 0.409 130 L N 1.158 122.487 121.223 0.177 0.000 2.556 130 L HA 0.098 4.438 4.340 -0.000 0.000 0.226 130 L C 1.892 178.873 176.870 0.184 0.000 1.089 130 L CA 0.733 55.733 54.840 0.266 0.000 0.864 130 L CB -0.217 41.930 42.059 0.147 0.000 1.067 130 L HN 0.955 nan 8.230 nan 0.000 0.477 131 D N 0.975 121.427 120.400 0.087 0.000 2.221 131 D HA -0.171 4.469 4.640 -0.000 0.000 0.204 131 D C -0.932 175.312 176.300 -0.094 0.000 0.982 131 D CA 0.888 54.908 54.000 0.034 0.000 0.857 131 D CB -1.354 39.491 40.800 0.075 0.000 0.934 131 D HN 0.292 nan 8.370 nan 0.000 0.475 132 P HA 0.018 nan 4.420 nan 0.000 0.233 132 P C 0.560 177.422 177.300 -0.730 0.000 1.167 132 P CA 0.656 63.397 63.100 -0.598 0.000 0.770 132 P CB -0.232 30.877 31.700 -0.986 0.000 0.837 133 F N -1.643 118.294 119.950 -0.021 0.000 2.706 133 F HA 0.184 4.711 4.527 -0.000 0.000 0.313 133 F C 1.033 176.768 175.800 -0.108 0.000 1.096 133 F CA -0.237 57.728 58.000 -0.059 0.000 1.219 133 F CB -0.685 38.278 39.000 -0.061 0.000 1.051 133 F HN -0.246 nan 8.300 nan 0.000 0.568 134 T N -2.630 111.896 114.554 -0.046 0.000 2.867 134 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 134 T C 1.279 175.804 174.700 -0.292 0.000 1.000 134 T CA -0.051 61.892 62.100 -0.261 0.000 1.042 134 T CB 1.733 70.299 68.868 -0.503 0.000 0.973 134 T HN 0.184 nan 8.240 nan 0.000 0.465 135 T N -0.448 113.917 114.554 -0.314 0.000 2.867 135 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 135 T C 1.452 176.087 174.700 -0.108 0.000 1.057 135 T CA 1.597 63.602 62.100 -0.160 0.000 1.136 135 T CB -0.815 68.004 68.868 -0.082 0.000 0.874 135 T HN 0.966 nan 8.240 nan 0.000 0.466 136 H N -0.040 119.043 119.070 0.022 0.000 2.539 136 H HA 0.549 5.105 4.556 -0.000 0.000 0.269 136 H C 1.770 177.116 175.328 0.030 0.000 0.980 136 H CA -0.563 55.499 56.048 0.024 0.000 1.152 136 H CB -0.667 29.112 29.762 0.027 0.000 1.407 136 H HN 0.419 nan 8.280 nan 0.000 0.564 137 G N 0.048 108.890 108.800 0.070 0.000 2.196 137 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.268 137 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.268 137 G C 0.246 175.271 174.900 0.208 0.000 0.975 137 G CA 0.452 45.613 45.100 0.102 0.000 0.648 137 G HN 0.504 nan 8.290 nan 0.000 0.538 138 Q N -0.017 120.042 119.800 0.431 0.000 2.312 138 Q HA 0.339 4.678 4.340 -0.000 0.000 0.236 138 Q C 0.473 176.610 176.000 0.228 0.000 0.965 138 Q CA -0.286 55.710 55.803 0.323 0.000 0.894 138 Q CB 0.655 29.499 28.738 0.177 0.000 1.225 138 Q HN 0.227 nan 8.270 nan 0.000 0.478 139 D N 0.141 120.617 120.400 0.128 0.000 2.363 139 D HA 0.156 4.796 4.640 -0.000 0.000 0.226 139 D C 0.530 176.768 176.300 -0.105 0.000 1.020 139 D CA 0.452 54.454 54.000 0.004 0.000 0.892 139 D CB 0.283 41.089 40.800 0.010 0.000 0.900 139 D HN 0.565 nan 8.370 nan 0.000 0.531 140 G N -0.708 108.037 108.800 -0.092 0.000 2.706 140 G HA2 0.423 4.383 3.960 -0.000 0.000 0.307 140 G HA3 0.423 4.383 3.960 -0.000 0.000 0.307 140 G C -1.290 173.625 174.900 0.025 0.000 1.307 140 G CA -0.752 44.301 45.100 -0.077 0.000 0.790 140 G HN -0.094 nan 8.290 nan 0.000 0.503 141 I N 1.424 121.990 120.570 -0.007 0.000 2.441 141 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 141 I C 0.406 176.500 176.117 -0.038 0.000 1.049 141 I CA -0.259 61.066 61.300 0.043 0.000 1.381 141 I CB 0.638 38.656 38.000 0.031 0.000 1.409 141 I HN 0.226 nan 8.210 nan 0.000 0.523 142 L N 5.621 126.823 121.223 -0.034 0.000 2.349 142 L HA 0.197 4.537 4.340 -0.000 0.000 0.275 142 L C 0.598 177.462 176.870 -0.010 0.000 1.115 142 L CA -0.825 53.957 54.840 -0.097 0.000 0.820 142 L CB 0.665 42.614 42.059 -0.184 0.000 1.135 142 L HN 0.600 nan 8.230 nan 0.000 0.445 143 D N 0.530 120.944 120.400 0.024 0.000 2.398 143 D HA -0.022 4.618 4.640 -0.000 0.000 0.264 143 D C 0.342 176.668 176.300 0.043 0.000 1.263 143 D CA -0.417 53.614 54.000 0.053 0.000 1.037 143 D CB 0.515 41.372 40.800 0.096 0.000 1.101 143 D HN 0.377 nan 8.370 nan 0.000 0.551 144 D N -1.291 119.134 120.400 0.041 0.000 2.348 144 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 144 D C 0.338 176.658 176.300 0.033 0.000 0.970 144 D CA 0.600 54.619 54.000 0.032 0.000 0.889 144 D CB -0.111 40.704 40.800 0.025 0.000 0.912 144 D HN 0.352 nan 8.370 nan 0.000 0.524 145 D N -0.568 119.859 120.400 0.046 0.000 2.340 145 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 145 D C 1.440 177.778 176.300 0.062 0.000 1.081 145 D CA 0.248 54.276 54.000 0.048 0.000 0.842 145 D CB 0.561 41.388 40.800 0.045 0.000 0.934 145 D HN 0.198 nan 8.370 nan 0.000 0.511 146 G N 1.303 110.131 108.800 0.048 0.000 2.153 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 146 G C 0.015 174.943 174.900 0.047 0.000 0.994 146 G CA 0.090 45.198 45.100 0.013 0.000 0.698 146 G HN 0.419 nan 8.290 nan 0.000 0.521 147 Y N 0.693 120.970 120.300 -0.038 0.000 2.304 147 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 147 Y C 0.642 176.511 175.900 -0.052 0.000 1.123 147 Y CA -0.824 57.261 58.100 -0.024 0.000 1.218 147 Y CB 1.359 39.815 38.460 -0.007 0.000 1.207 147 Y HN 0.153 nan 8.280 nan 0.000 0.495 148 V N 8.576 128.051 119.914 -0.732 0.000 2.403 148 V HA 0.002 4.122 4.120 -0.000 0.000 0.265 148 V C 0.272 175.912 176.094 -0.756 0.000 1.034 148 V CA -0.208 61.700 62.300 -0.654 0.000 1.036 148 V CB -0.666 30.773 31.823 -0.641 0.000 1.032 148 V HN 0.622 nan 8.190 nan 0.000 0.478 149 L N 4.464 125.494 121.223 -0.322 0.000 2.499 149 L HA 0.084 4.424 4.340 -0.000 0.000 0.273 149 L C 1.516 178.304 176.870 -0.138 0.000 1.195 149 L CA 0.228 54.998 54.840 -0.117 0.000 0.882 149 L CB 0.088 42.135 42.059 -0.020 0.000 1.133 149 L HN 0.609 nan 8.230 nan 0.000 0.483 150 N N 1.257 119.926 118.700 -0.051 0.000 2.124 150 N HA -0.146 4.593 4.740 -0.000 0.000 0.188 150 N C 1.141 176.624 175.510 -0.044 0.000 1.045 150 N CA 1.396 54.411 53.050 -0.058 0.000 0.846 150 N CB 0.233 38.725 38.487 0.008 0.000 1.020 150 N HN 0.630 nan 8.380 nan 0.000 0.432 151 D N -0.603 119.789 120.400 -0.013 0.000 2.194 151 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 151 D C 1.952 178.240 176.300 -0.021 0.000 0.964 151 D CA 0.399 54.391 54.000 -0.014 0.000 0.846 151 D CB -0.239 40.560 40.800 -0.001 0.000 0.962 151 D HN 0.073 nan 8.370 nan 0.000 0.490 152 V N 0.639 120.543 119.914 -0.017 0.000 2.427 152 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 152 V C 2.326 178.404 176.094 -0.026 0.000 1.051 152 V CA 1.556 63.846 62.300 -0.017 0.000 1.048 152 V CB -0.343 31.477 31.823 -0.006 0.000 0.666 152 V HN 0.149 nan 8.190 nan 0.000 0.456 153 S N -0.177 115.496 115.700 -0.044 0.000 2.383 153 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 153 S C 1.882 176.456 174.600 -0.043 0.000 1.026 153 S CA 1.304 59.474 58.200 -0.050 0.000 0.981 153 S CB -0.273 62.867 63.200 -0.100 0.000 0.818 153 S HN 0.506 nan 8.310 nan 0.000 0.472 154 I N 2.069 122.610 120.570 -0.048 0.000 2.264 154 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 154 I C 1.969 178.060 176.117 -0.043 0.000 1.111 154 I CA 1.163 62.437 61.300 -0.042 0.000 1.382 154 I CB -0.506 37.472 38.000 -0.036 0.000 1.060 154 I HN 0.181 nan 8.210 nan 0.000 0.418 155 D N 0.494 120.869 120.400 -0.042 0.000 2.149 155 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 155 D C 2.305 178.563 176.300 -0.069 0.000 0.990 155 D CA 1.261 55.228 54.000 -0.056 0.000 0.839 155 D CB -0.257 40.512 40.800 -0.051 0.000 0.948 155 D HN 0.204 nan 8.370 nan 0.000 0.460 156 V N 0.765 120.657 119.914 -0.037 0.000 2.379 156 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 156 V C 2.623 178.711 176.094 -0.011 0.000 1.044 156 V CA 0.865 63.163 62.300 -0.003 0.000 1.036 156 V CB -0.437 31.422 31.823 0.060 0.000 0.664 156 V HN 0.153 nan 8.190 nan 0.000 0.453 157 L N -0.315 120.892 121.223 -0.026 0.000 2.131 157 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 157 L C 2.466 179.291 176.870 -0.075 0.000 1.092 157 L CA 0.954 55.770 54.840 -0.041 0.000 0.759 157 L CB -0.663 41.376 42.059 -0.034 0.000 0.903 157 L HN 0.183 nan 8.230 nan 0.000 0.435 158 V N -0.111 119.758 119.914 -0.074 0.000 2.295 158 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 158 V C 2.603 178.627 176.094 -0.116 0.000 1.049 158 V CA 1.765 64.014 62.300 -0.084 0.000 1.024 158 V CB -0.589 31.191 31.823 -0.072 0.000 0.648 158 V HN 0.422 nan 8.190 nan 0.000 0.447 159 R N -0.265 120.147 120.500 -0.146 0.000 2.120 159 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 159 R C 2.367 178.586 176.300 -0.135 0.000 1.123 159 R CA 1.706 57.681 56.100 -0.208 0.000 0.975 159 R CB -0.324 29.703 30.300 -0.455 0.000 0.866 159 R HN 0.660 nan 8.270 nan 0.000 0.446 160 Q N 0.732 120.458 119.800 -0.123 0.000 2.020 160 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 160 Q C 2.127 177.811 176.000 -0.527 0.000 0.974 160 Q CA 1.421 57.069 55.803 -0.259 0.000 0.829 160 Q CB -0.111 28.489 28.738 -0.230 0.000 0.894 160 Q HN 0.311 nan 8.270 nan 0.000 0.433 161 A N 1.185 123.785 122.820 -0.366 0.000 1.917 161 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 161 A C 2.111 179.569 177.584 -0.211 0.000 1.182 161 A CA 1.495 53.363 52.037 -0.281 0.000 0.633 161 A CB -0.845 18.078 19.000 -0.127 0.000 0.819 161 A HN 0.482 nan 8.150 nan 0.000 0.448 162 L N 0.285 121.407 121.223 -0.167 0.000 2.046 162 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 162 L C 3.060 179.855 176.870 -0.124 0.000 1.077 162 L CA 1.619 56.382 54.840 -0.129 0.000 0.747 162 L CB -0.501 41.523 42.059 -0.058 0.000 0.896 162 L HN 0.641 nan 8.230 nan 0.000 0.432 163 S N -1.398 114.237 115.700 -0.109 0.000 2.382 163 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 163 S C 1.765 176.394 174.600 0.049 0.000 1.027 163 S CA 1.114 59.298 58.200 -0.026 0.000 0.991 163 S CB -0.746 62.457 63.200 0.004 0.000 0.823 163 S HN 0.537 nan 8.310 nan 0.000 0.469 164 H N 1.486 120.510 119.070 -0.076 0.000 2.326 164 H HA 0.109 4.665 4.556 -0.000 0.000 0.301 164 H C 2.739 177.988 175.328 -0.132 0.000 1.081 164 H CA 0.799 56.796 56.048 -0.085 0.000 1.334 164 H CB -0.325 29.392 29.762 -0.076 0.000 1.385 164 H HN 0.592 nan 8.280 nan 0.000 0.504 165 A N 1.462 124.223 122.820 -0.100 0.000 1.883 165 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 165 A C 2.109 179.538 177.584 -0.257 0.000 1.186 165 A CA 1.996 53.836 52.037 -0.329 0.000 0.624 165 A CB -0.509 17.979 19.000 -0.852 0.000 0.822 165 A HN 0.477 nan 8.150 nan 0.000 0.444 166 E N -0.440 119.652 120.200 -0.180 0.000 2.118 166 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 166 E C 2.125 178.734 176.600 0.015 0.000 0.992 166 E CA 0.997 57.396 56.400 -0.001 0.000 0.804 166 E CB -0.294 29.428 29.700 0.037 0.000 0.741 166 E HN 0.633 nan 8.360 nan 0.000 0.458 167 A N -0.000 122.825 122.820 0.008 0.000 2.172 167 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 167 A C 1.816 179.401 177.584 0.001 0.000 1.154 167 A CA 1.188 53.232 52.037 0.012 0.000 0.701 167 A CB -0.358 18.653 19.000 0.018 0.000 0.789 167 A HN 0.395 nan 8.150 nan 0.000 0.465 168 G N -2.606 106.190 108.800 -0.008 0.000 2.163 168 G HA2 0.159 4.119 3.960 -0.000 0.000 0.213 168 G HA3 0.159 4.119 3.960 -0.000 0.000 0.213 168 G C 0.374 175.263 174.900 -0.017 0.000 0.991 168 G CA 0.128 45.226 45.100 -0.003 0.000 0.653 168 G HN 1.574 nan 8.290 nan 0.000 0.518 169 A N -0.115 122.684 122.820 -0.035 0.000 2.520 169 A HA 0.554 4.874 4.320 -0.000 0.000 0.245 169 A C 1.263 178.822 177.584 -0.043 0.000 1.072 169 A CA 1.347 53.353 52.037 -0.051 0.000 0.761 169 A CB 0.275 19.233 19.000 -0.070 0.000 1.004 169 A HN 0.504 nan 8.150 nan 0.000 0.499 170 Q N 0.807 120.582 119.800 -0.043 0.000 2.331 170 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 170 Q C -0.291 175.678 176.000 -0.051 0.000 0.944 170 Q CA 0.879 56.660 55.803 -0.036 0.000 0.892 170 Q CB 0.264 28.984 28.738 -0.030 0.000 0.983 170 Q HN 0.501 nan 8.270 nan 0.000 0.482 171 V N 0.760 120.633 119.914 -0.069 0.000 2.668 171 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 171 V C -0.830 175.223 176.094 -0.067 0.000 1.071 171 V CA -1.181 61.069 62.300 -0.085 0.000 0.894 171 V CB 1.929 33.672 31.823 -0.133 0.000 1.008 171 V HN 0.008 nan 8.190 nan 0.000 0.425 172 V N 1.595 121.487 119.914 -0.035 0.000 2.547 172 V HA 1.008 5.128 4.120 -0.000 0.000 0.299 172 V C 0.172 176.274 176.094 0.013 0.000 1.040 172 V CA -0.528 61.782 62.300 0.018 0.000 0.913 172 V CB 1.649 33.509 31.823 0.061 0.000 0.992 172 V HN 1.233 nan 8.190 nan 0.000 0.449 173 A N 5.443 128.299 122.820 0.060 0.000 2.431 173 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 173 A C -2.827 174.872 177.584 0.193 0.000 1.330 173 A CA -1.764 50.365 52.037 0.153 0.000 0.804 173 A CB 0.789 19.924 19.000 0.226 0.000 1.135 173 A HN 0.757 nan 8.150 nan 0.000 0.483 174 P HA 0.110 nan 4.420 nan 0.000 0.270 174 P C 0.719 177.999 177.300 -0.035 0.000 1.242 174 P CA 0.278 63.405 63.100 0.044 0.000 0.768 174 P CB 1.070 32.790 31.700 0.034 0.000 0.820 175 S N 1.017 116.518 115.700 -0.332 0.000 2.593 175 S HA 0.016 4.486 4.470 -0.000 0.000 0.236 175 S C 1.010 175.396 174.600 -0.356 0.000 0.991 175 S CA -0.290 57.394 58.200 -0.860 0.000 0.963 175 S CB -0.393 62.022 63.200 -1.309 0.000 0.865 175 S HN 0.406 nan 8.310 nan 0.000 0.488 176 D N 1.089 121.398 120.400 -0.151 0.000 2.289 176 D HA -0.059 4.580 4.640 -0.000 0.000 0.207 176 D C 0.816 177.127 176.300 0.018 0.000 0.966 176 D CA 0.234 54.197 54.000 -0.061 0.000 0.868 176 D CB -0.394 40.366 40.800 -0.067 0.000 0.943 176 D HN 0.231 nan 8.370 nan 0.000 0.514 177 M N 0.059 119.676 119.600 0.029 0.000 2.503 177 M HA -0.159 4.321 4.480 -0.000 0.000 0.199 177 M C -0.447 175.884 176.300 0.052 0.000 0.466 177 M CA 0.684 56.034 55.300 0.083 0.000 0.510 177 M CB -1.611 31.088 32.600 0.165 0.000 1.858 177 M HN 0.226 nan 8.290 nan 0.000 0.799 178 M N -0.029 119.554 119.600 -0.029 0.000 2.242 178 M HA 0.223 4.703 4.480 -0.000 0.000 0.344 178 M C 0.630 176.926 176.300 -0.008 0.000 1.140 178 M CA 0.028 55.298 55.300 -0.050 0.000 1.160 178 M CB 0.309 32.858 32.600 -0.085 0.000 1.491 178 M HN 0.030 nan 8.290 nan 0.000 0.459 179 D N 1.381 121.784 120.400 0.005 0.000 2.382 179 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 179 D C 1.306 177.609 176.300 0.005 0.000 1.120 179 D CA 1.038 55.047 54.000 0.015 0.000 0.890 179 D CB 0.799 41.615 40.800 0.027 0.000 1.201 179 D HN 0.901 nan 8.370 nan 0.000 0.433 180 G N 2.556 111.359 108.800 0.006 0.000 2.212 180 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.266 180 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.266 180 G C 1.384 176.281 174.900 -0.005 0.000 0.978 180 G CA 0.713 45.813 45.100 0.001 0.000 0.632 180 G HN 0.559 nan 8.290 nan 0.000 0.537 181 R N 0.970 121.464 120.500 -0.009 0.000 2.148 181 R HA 0.068 4.408 4.340 -0.000 0.000 0.227 181 R C 2.211 178.505 176.300 -0.010 0.000 1.103 181 R CA 1.799 57.890 56.100 -0.014 0.000 0.983 181 R CB -0.628 29.660 30.300 -0.021 0.000 0.874 181 R HN 0.444 nan 8.270 nan 0.000 0.451 182 I N 1.685 122.252 120.570 -0.005 0.000 2.179 182 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 182 I C 2.546 178.658 176.117 -0.008 0.000 1.088 182 I CA 1.608 62.905 61.300 -0.006 0.000 1.357 182 I CB -1.804 36.191 38.000 -0.007 0.000 1.051 182 I HN 0.354 nan 8.210 nan 0.000 0.409 183 G N 0.489 109.285 108.800 -0.007 0.000 2.402 183 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 183 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 183 G C 1.866 176.762 174.900 -0.008 0.000 1.162 183 G CA 0.959 46.055 45.100 -0.006 0.000 0.777 183 G HN 0.490 nan 8.290 nan 0.000 0.539 184 A N 0.716 123.530 122.820 -0.011 0.000 1.902 184 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 184 A C 2.398 179.971 177.584 -0.017 0.000 1.181 184 A CA 1.272 53.300 52.037 -0.015 0.000 0.623 184 A CB -0.344 18.644 19.000 -0.020 0.000 0.818 184 A HN 0.368 nan 8.150 nan 0.000 0.443 185 I N -1.098 119.461 120.570 -0.018 0.000 2.252 185 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 185 I C 2.649 178.760 176.117 -0.010 0.000 1.102 185 I CA 1.577 62.865 61.300 -0.020 0.000 1.385 185 I CB -0.228 37.758 38.000 -0.022 0.000 1.064 185 I HN 0.296 nan 8.210 nan 0.000 0.414 186 R N 1.543 122.040 120.500 -0.006 0.000 2.080 186 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 186 R C 2.096 178.399 176.300 0.004 0.000 1.137 186 R CA 2.147 58.247 56.100 0.000 0.000 0.943 186 R CB -0.559 29.740 30.300 -0.002 0.000 0.846 186 R HN 0.340 nan 8.270 nan 0.000 0.431 187 E N -0.124 120.076 120.200 -0.001 0.000 2.058 187 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 187 E C 1.766 178.367 176.600 0.001 0.000 0.997 187 E CA 1.993 58.392 56.400 -0.001 0.000 0.801 187 E CB -0.541 29.155 29.700 -0.006 0.000 0.746 187 E HN 0.414 nan 8.360 nan 0.000 0.450 188 A N 0.469 123.288 122.820 -0.001 0.000 1.902 188 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 188 A C 2.350 179.956 177.584 0.037 0.000 1.181 188 A CA 1.564 53.603 52.037 0.004 0.000 0.623 188 A CB -0.793 18.200 19.000 -0.012 0.000 0.818 188 A HN 0.353 nan 8.150 nan 0.000 0.443 189 L N -0.634 120.618 121.223 0.049 0.000 1.994 189 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 189 L C 2.754 179.672 176.870 0.081 0.000 1.071 189 L CA 1.459 56.363 54.840 0.106 0.000 0.745 189 L CB -0.656 41.448 42.059 0.076 0.000 0.892 189 L HN 0.357 nan 8.230 nan 0.000 0.431 190 E N -0.271 119.950 120.200 0.036 0.000 2.049 190 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 190 E C 2.330 178.925 176.600 -0.009 0.000 1.007 190 E CA 1.756 58.162 56.400 0.011 0.000 0.809 190 E CB -0.470 29.233 29.700 0.005 0.000 0.749 190 E HN 0.313 nan 8.360 nan 0.000 0.450 191 S N -0.184 115.512 115.700 -0.007 0.000 2.440 191 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 191 S C 1.676 176.255 174.600 -0.036 0.000 1.010 191 S CA 1.120 59.309 58.200 -0.019 0.000 0.972 191 S CB 0.008 63.200 63.200 -0.013 0.000 0.774 191 S HN 0.320 nan 8.310 nan 0.000 0.501 192 A N -0.738 122.058 122.820 -0.040 0.000 2.348 192 A HA 0.570 4.890 4.320 -0.000 0.000 0.224 192 A C 1.508 178.926 177.584 -0.277 0.000 1.227 192 A CA 0.677 52.652 52.037 -0.104 0.000 0.885 192 A CB -0.525 18.476 19.000 0.002 0.000 0.933 192 A HN 1.207 nan 8.150 nan 0.000 0.506 193 G N -0.661 108.021 108.800 -0.198 0.000 2.143 193 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 193 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 193 G C 0.087 174.846 174.900 -0.235 0.000 0.981 193 G CA 0.281 45.256 45.100 -0.208 0.000 0.665 193 G HN 0.631 nan 8.290 nan 0.000 0.528 194 H N 1.349 120.413 119.070 -0.010 0.000 2.768 194 H HA 0.294 4.850 4.556 -0.000 0.000 0.219 194 H C 1.804 177.127 175.328 -0.008 0.000 1.898 194 H CA 0.723 56.767 56.048 -0.008 0.000 1.313 194 H CB -0.105 29.652 29.762 -0.008 0.000 1.701 194 H HN 0.275 nan 8.280 nan 0.000 0.534 195 T N 0.319 114.908 114.554 0.059 0.000 2.746 195 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 195 T C 1.598 176.320 174.700 0.036 0.000 1.039 195 T CA 1.102 63.221 62.100 0.032 0.000 1.142 195 T CB 0.212 69.085 68.868 0.008 0.000 0.866 195 T HN 0.488 nan 8.240 nan 0.000 0.444 196 N N 0.847 119.573 118.700 0.043 0.000 2.203 196 N HA 0.154 4.894 4.740 -0.000 0.000 0.207 196 N C -0.412 175.112 175.510 0.023 0.000 1.130 196 N CA 0.006 53.072 53.050 0.028 0.000 0.861 196 N CB 0.571 39.072 38.487 0.023 0.000 1.005 196 N HN 0.202 nan 8.380 nan 0.000 0.507 197 V N 2.301 122.236 119.914 0.036 0.000 2.446 197 V HA 0.067 4.187 4.120 -0.000 0.000 0.276 197 V C 0.867 176.956 176.094 -0.009 0.000 1.030 197 V CA -0.146 62.158 62.300 0.008 0.000 1.033 197 V CB 0.096 31.917 31.823 -0.003 0.000 0.993 197 V HN 0.051 nan 8.190 nan 0.000 0.477 198 R N 3.313 123.796 120.500 -0.030 0.000 2.582 198 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 198 R C -0.701 175.566 176.300 -0.054 0.000 1.078 198 R CA -0.217 55.855 56.100 -0.047 0.000 1.127 198 R CB 0.987 31.243 30.300 -0.073 0.000 1.038 198 R HN 0.534 nan 8.270 nan 0.000 0.500 199 V N 3.987 123.868 119.914 -0.055 0.000 2.378 199 V HA 0.259 4.379 4.120 -0.000 0.000 0.288 199 V C -0.280 175.764 176.094 -0.083 0.000 1.016 199 V CA -0.520 61.750 62.300 -0.050 0.000 0.840 199 V CB 1.415 33.223 31.823 -0.026 0.000 0.994 199 V HN 0.713 nan 8.190 nan 0.000 0.431 200 M N 5.474 125.009 119.600 -0.107 0.000 2.080 200 M HA 0.641 5.121 4.480 -0.000 0.000 0.350 200 M C 0.221 176.480 176.300 -0.068 0.000 1.143 200 M CA -0.433 54.759 55.300 -0.181 0.000 1.064 200 M CB 0.594 33.001 32.600 -0.322 0.000 1.429 200 M HN 0.719 nan 8.290 nan 0.000 0.418 201 A N 4.554 127.348 122.820 -0.044 0.000 2.409 201 A HA 0.282 4.602 4.320 -0.000 0.000 0.267 201 A C -1.204 176.418 177.584 0.064 0.000 1.127 201 A CA -0.202 51.859 52.037 0.039 0.000 0.795 201 A CB -0.086 18.917 19.000 0.005 0.000 1.061 201 A HN 0.787 nan 8.150 nan 0.000 0.502 202 Y N 3.148 123.437 120.300 -0.019 0.000 2.620 202 Y HA 0.127 4.677 4.550 -0.000 0.000 0.352 202 Y C 1.571 177.456 175.900 -0.025 0.000 1.140 202 Y CA 0.380 58.476 58.100 -0.006 0.000 1.529 202 Y CB 0.397 38.856 38.460 -0.001 0.000 1.321 202 Y HN 0.750 nan 8.280 nan 0.000 0.501 203 S N 1.556 117.299 115.700 0.071 0.000 2.341 203 S HA 0.235 4.705 4.470 -0.000 0.000 0.216 203 S C 1.041 175.629 174.600 -0.020 0.000 1.034 203 S CA 0.642 58.849 58.200 0.011 0.000 0.964 203 S CB 0.055 63.237 63.200 -0.031 0.000 0.882 203 S HN 0.623 nan 8.310 nan 0.000 0.469 207 A N 2.024 124.913 122.820 0.115 0.000 3.030 207 A HA 0.429 4.749 4.320 -0.000 0.000 0.273 207 A C 0.297 177.877 177.584 -0.006 0.000 1.841 207 A CA 0.558 52.613 52.037 0.031 0.000 1.479 207 A CB -0.623 18.367 19.000 -0.017 0.000 1.048 207 A HN 0.456 nan 8.150 nan 0.000 0.612 208 S N 0.651 116.261 115.700 -0.151 0.000 2.654 208 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 208 S C 1.106 175.479 174.600 -0.378 0.000 1.180 208 S CA 0.041 58.062 58.200 -0.299 0.000 1.021 208 S CB 1.387 64.271 63.200 -0.526 0.000 1.018 208 S HN 1.057 nan 8.310 nan 0.000 0.532 209 A N 2.333 124.982 122.820 -0.285 0.000 2.238 209 A HA 0.252 4.572 4.320 -0.000 0.000 0.210 209 A C 0.749 178.153 177.584 -0.300 0.000 1.179 209 A CA 0.254 52.122 52.037 -0.283 0.000 0.827 209 A CB -0.488 18.340 19.000 -0.285 0.000 0.856 209 A HN 0.849 nan 8.150 nan 0.000 0.488 210 Y N -1.477 118.660 120.300 -0.271 0.000 2.529 210 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 210 Y C 0.885 176.786 175.900 0.002 0.000 1.177 210 Y CA 0.511 58.545 58.100 -0.109 0.000 1.305 210 Y CB -0.186 38.254 38.460 -0.033 0.000 1.047 210 Y HN 0.482 nan 8.280 nan 0.000 0.522 211 Y N -1.814 118.561 120.300 0.125 0.000 2.466 211 Y HA 0.245 4.795 4.550 -0.000 0.000 0.272 211 Y C 2.126 178.078 175.900 0.088 0.000 1.169 211 Y CA -0.495 57.639 58.100 0.057 0.000 1.285 211 Y CB -0.991 37.446 38.460 -0.038 0.000 1.078 211 Y HN 0.066 nan 8.280 nan 0.000 0.523 212 G N 1.935 110.835 108.800 0.168 0.000 2.491 212 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 212 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 212 G C -0.490 174.459 174.900 0.082 0.000 1.180 212 G CA 0.887 46.044 45.100 0.096 0.000 0.774 212 G HN 0.295 nan 8.290 nan 0.000 0.562 213 P HA -0.060 nan 4.420 nan 0.000 0.218 213 P C 1.569 178.835 177.300 -0.057 0.000 1.149 213 P CA 0.511 63.611 63.100 0.001 0.000 0.817 213 P CB -0.120 31.591 31.700 0.018 0.000 0.785 214 F N 1.294 121.179 119.950 -0.108 0.000 2.095 214 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 214 F C 2.122 177.810 175.800 -0.186 0.000 1.104 214 F CA 1.626 59.538 58.000 -0.147 0.000 1.232 214 F CB -0.401 38.558 39.000 -0.068 0.000 0.987 214 F HN -0.271 nan 8.300 nan 0.000 0.475 215 R N 0.261 120.832 120.500 0.119 0.000 2.096 215 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 215 R C 1.857 178.061 176.300 -0.159 0.000 1.127 215 R CA 1.491 57.598 56.100 0.011 0.000 0.968 215 R CB -0.627 29.741 30.300 0.112 0.000 0.861 215 R HN 0.349 nan 8.270 nan 0.000 0.440 216 D N 0.852 121.154 120.400 -0.164 0.000 2.097 216 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 216 D C 1.892 177.983 176.300 -0.349 0.000 0.989 216 D CA 1.654 55.531 54.000 -0.205 0.000 0.827 216 D CB -0.351 40.350 40.800 -0.165 0.000 0.966 216 D HN 0.244 nan 8.370 nan 0.000 0.456 217 A N 0.876 123.360 122.820 -0.560 0.000 1.902 217 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 217 A C 2.390 179.481 177.584 -0.822 0.000 1.181 217 A CA 2.177 53.675 52.037 -0.899 0.000 0.623 217 A CB -0.729 17.247 19.000 -1.706 0.000 0.818 217 A HN 0.258 nan 8.150 nan 0.000 0.443 218 V N -3.486 115.957 119.914 -0.785 0.000 3.541 218 V HA 0.466 4.586 4.120 -0.000 0.000 0.267 218 V C 1.367 177.283 176.094 -0.297 0.000 1.213 218 V CA 0.776 62.785 62.300 -0.485 0.000 1.149 218 V CB -1.010 30.503 31.823 -0.517 0.000 0.822 218 V HN 1.636 nan 8.190 nan 0.000 0.462 219 G N 1.505 110.139 108.800 -0.277 0.000 2.198 219 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 219 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 219 G C 0.691 175.512 174.900 -0.132 0.000 1.042 219 G CA 0.927 45.921 45.100 -0.176 0.000 0.791 219 G HN 1.383 nan 8.290 nan 0.000 0.502 220 S N -1.871 113.755 115.700 -0.124 0.000 2.535 220 S HA 0.557 5.027 4.470 -0.000 0.000 0.214 220 S C 2.378 176.960 174.600 -0.030 0.000 0.980 220 S CA 0.956 59.116 58.200 -0.066 0.000 0.907 220 S CB 0.524 63.705 63.200 -0.031 0.000 0.790 220 S HN 1.588 nan 8.310 nan 0.000 0.510 221 A N 2.741 125.535 122.820 -0.044 0.000 1.933 221 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 221 A C 2.472 180.047 177.584 -0.015 0.000 1.175 221 A CA 1.861 53.886 52.037 -0.020 0.000 0.628 221 A CB -1.143 17.836 19.000 -0.036 0.000 0.814 221 A HN 0.795 nan 8.150 nan 0.000 0.444 222 S N 0.229 115.912 115.700 -0.029 0.000 2.406 222 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 222 S C 1.684 176.279 174.600 -0.007 0.000 1.020 222 S CA 0.999 59.187 58.200 -0.020 0.000 0.965 222 S CB -0.701 62.482 63.200 -0.030 0.000 0.798 222 S HN 0.641 nan 8.310 nan 0.000 0.488 223 N N 1.552 120.246 118.700 -0.010 0.000 2.120 223 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 223 N C 1.708 177.240 175.510 0.037 0.000 1.024 223 N CA 1.395 54.448 53.050 0.005 0.000 0.852 223 N CB -0.439 38.038 38.487 -0.017 0.000 1.003 223 N HN 0.322 nan 8.380 nan 0.000 0.424 224 L N 0.910 122.157 121.223 0.040 0.000 2.093 224 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 224 L C 1.428 178.326 176.870 0.048 0.000 1.085 224 L CA 1.595 56.473 54.840 0.062 0.000 0.755 224 L CB -1.024 41.075 42.059 0.065 0.000 0.904 224 L HN 0.352 nan 8.230 nan 0.000 0.435 225 G N -0.491 108.327 108.800 0.029 0.000 2.622 225 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.307 225 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.307 225 G C 0.712 175.624 174.900 0.020 0.000 1.226 225 G CA 0.443 45.555 45.100 0.021 0.000 0.997 225 G HN 0.224 nan 8.290 nan 0.000 0.551 226 K N 2.526 122.937 120.400 0.018 0.000 2.684 226 K HA 0.307 4.627 4.320 -0.000 0.000 0.215 226 K C 1.235 177.845 176.600 0.018 0.000 1.073 226 K CA 0.659 56.954 56.287 0.013 0.000 1.197 226 K CB -0.038 32.466 32.500 0.008 0.000 0.955 226 K HN 0.750 nan 8.250 nan 0.000 0.473 227 G N 1.504 110.322 108.800 0.029 0.000 2.569 227 G HA2 0.106 4.066 3.960 -0.000 0.000 0.249 227 G HA3 0.106 4.066 3.960 -0.000 0.000 0.249 227 G C 0.016 174.930 174.900 0.024 0.000 1.216 227 G CA -0.383 44.737 45.100 0.034 0.000 0.845 227 G HN 0.427 nan 8.290 nan 0.000 0.568 228 N N -1.823 116.886 118.700 0.014 0.000 2.469 228 N HA 0.480 5.220 4.740 -0.000 0.000 0.286 228 N C -0.395 175.074 175.510 -0.068 0.000 1.275 228 N CA -1.039 51.999 53.050 -0.019 0.000 0.790 228 N CB 2.066 40.541 38.487 -0.021 0.000 1.446 228 N HN 0.341 nan 8.380 nan 0.000 0.501 229 K N -0.189 120.096 120.400 -0.190 0.000 2.646 229 K HA 0.341 4.661 4.320 -0.000 0.000 0.206 229 K C 0.383 176.660 176.600 -0.537 0.000 1.069 229 K CA -0.294 55.653 56.287 -0.566 0.000 1.067 229 K CB 0.830 32.873 32.500 -0.761 0.000 0.807 229 K HN 0.602 nan 8.250 nan 0.000 0.482 230 A N 1.363 124.059 122.820 -0.206 0.000 2.070 230 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 230 A C 2.148 179.713 177.584 -0.031 0.000 1.159 230 A CA 1.963 53.943 52.037 -0.094 0.000 0.656 230 A CB -0.675 18.312 19.000 -0.022 0.000 0.800 230 A HN 0.398 nan 8.150 nan 0.000 0.453 231 T N -3.917 110.655 114.554 0.031 0.000 3.148 231 T HA 0.145 4.495 4.350 -0.000 0.000 0.253 231 T C 1.044 175.909 174.700 0.274 0.000 1.134 231 T CA 1.024 63.248 62.100 0.207 0.000 1.051 231 T CB -0.412 68.692 68.868 0.393 0.000 0.959 231 T HN 0.785 nan 8.240 nan 0.000 0.525 232 Y N -0.875 119.439 120.300 0.023 0.000 2.844 232 Y HA 0.494 5.044 4.550 -0.000 0.000 0.256 232 Y C 0.683 176.577 175.900 -0.011 0.000 1.134 232 Y CA -1.141 56.957 58.100 -0.003 0.000 1.209 232 Y CB 0.006 38.441 38.460 -0.041 0.000 1.418 232 Y HN 0.062 nan 8.280 nan 0.000 0.459 233 Q N 2.071 121.740 119.800 -0.218 0.000 2.373 233 Q HA 0.325 4.665 4.340 -0.000 0.000 0.255 233 Q C -0.576 175.368 176.000 -0.093 0.000 0.980 233 Q CA -0.153 55.569 55.803 -0.135 0.000 0.882 233 Q CB 1.230 29.869 28.738 -0.165 0.000 1.249 233 Q HN 0.319 nan 8.270 nan 0.000 0.438 234 M N 1.654 121.176 119.600 -0.130 0.000 2.233 234 M HA 0.016 4.496 4.480 -0.000 0.000 0.350 234 M C 0.049 176.403 176.300 0.091 0.000 1.176 234 M CA -0.291 54.938 55.300 -0.118 0.000 1.150 234 M CB 0.486 32.792 32.600 -0.489 0.000 1.530 234 M HN 0.532 nan 8.290 nan 0.000 0.459 235 D N 4.327 124.809 120.400 0.136 0.000 2.472 235 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 235 D C -1.754 174.781 176.300 0.391 0.000 1.174 235 D CA -1.385 52.735 54.000 0.199 0.000 0.883 235 D CB 1.046 41.929 40.800 0.139 0.000 1.149 235 D HN 0.253 nan 8.370 nan 0.000 0.488 236 P HA -0.158 nan 4.420 nan 0.000 0.218 236 P C 0.740 178.147 177.300 0.178 0.000 1.146 236 P CA 1.500 64.769 63.100 0.280 0.000 0.820 236 P CB 0.154 31.978 31.700 0.206 0.000 0.778 237 A N -1.935 120.984 122.820 0.165 0.000 2.168 237 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 237 A C 0.781 178.455 177.584 0.149 0.000 1.152 237 A CA 0.712 52.817 52.037 0.114 0.000 0.716 237 A CB -0.731 18.321 19.000 0.086 0.000 0.794 237 A HN 0.183 nan 8.150 nan 0.000 0.465 238 N N -0.703 118.145 118.700 0.247 0.000 2.419 238 N HA 0.377 5.117 4.740 -0.000 0.000 0.277 238 N C 0.411 176.114 175.510 0.322 0.000 1.006 238 N CA 0.217 53.416 53.050 0.247 0.000 0.923 238 N CB 1.717 40.333 38.487 0.216 0.000 1.140 238 N HN 0.131 nan 8.380 nan 0.000 0.488 239 S N 1.383 117.222 115.700 0.231 0.000 2.748 239 S HA 0.034 4.504 4.470 -0.000 0.000 0.241 239 S C 0.789 175.515 174.600 0.210 0.000 1.064 239 S CA 0.184 58.523 58.200 0.232 0.000 0.892 239 S CB -0.018 63.277 63.200 0.159 0.000 0.810 239 S HN 0.394 nan 8.310 nan 0.000 0.555 240 D N 1.920 122.427 120.400 0.179 0.000 2.133 240 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 240 D C 1.783 178.250 176.300 0.277 0.000 0.997 240 D CA 1.269 55.387 54.000 0.197 0.000 0.840 240 D CB -0.425 40.485 40.800 0.184 0.000 0.947 240 D HN 0.644 nan 8.370 nan 0.000 0.452 241 E N 0.264 120.612 120.200 0.246 0.000 2.160 241 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 241 E C 1.951 178.679 176.600 0.214 0.000 0.991 241 E CA 0.956 57.496 56.400 0.234 0.000 0.810 241 E CB 0.015 29.799 29.700 0.139 0.000 0.742 241 E HN 0.203 nan 8.360 nan 0.000 0.466 242 A N 0.848 123.781 122.820 0.189 0.000 1.972 242 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 242 A C 2.136 179.815 177.584 0.159 0.000 1.169 242 A CA 0.964 53.087 52.037 0.144 0.000 0.635 242 A CB -0.514 18.612 19.000 0.210 0.000 0.810 242 A HN 0.285 nan 8.150 nan 0.000 0.446 243 L N -1.447 119.899 121.223 0.204 0.000 2.093 243 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 243 L C 2.565 179.519 176.870 0.141 0.000 1.085 243 L CA 1.129 56.123 54.840 0.256 0.000 0.755 243 L CB -0.774 41.380 42.059 0.159 0.000 0.904 243 L HN 0.475 nan 8.230 nan 0.000 0.435 244 H N -0.205 118.959 119.070 0.157 0.000 2.389 244 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 244 H C 2.159 177.510 175.328 0.038 0.000 1.081 244 H CA 1.012 57.123 56.048 0.104 0.000 1.345 244 H CB 0.237 30.047 29.762 0.079 0.000 1.393 244 H HN 0.342 nan 8.280 nan 0.000 0.520 245 E N 0.635 120.910 120.200 0.124 0.000 2.031 245 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 245 E C 2.551 179.113 176.600 -0.063 0.000 0.994 245 E CA 0.650 57.066 56.400 0.027 0.000 0.800 245 E CB -0.299 29.403 29.700 0.003 0.000 0.752 245 E HN 0.194 nan 8.360 nan 0.000 0.447 246 V N 1.629 121.456 119.914 -0.145 0.000 2.343 246 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 246 V C 2.473 178.246 176.094 -0.536 0.000 1.051 246 V CA 1.731 63.810 62.300 -0.368 0.000 1.036 246 V CB -0.877 30.622 31.823 -0.540 0.000 0.654 246 V HN 0.253 nan 8.190 nan 0.000 0.451 247 A N 0.114 122.628 122.820 -0.509 0.000 1.908 247 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 247 A C 2.436 179.954 177.584 -0.110 0.000 1.181 247 A CA 2.352 54.230 52.037 -0.265 0.000 0.627 247 A CB -0.853 18.199 19.000 0.086 0.000 0.818 247 A HN 0.586 nan 8.150 nan 0.000 0.445 248 A N -0.173 122.615 122.820 -0.055 0.000 1.902 248 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 248 A C 1.776 179.333 177.584 -0.045 0.000 1.181 248 A CA 1.948 53.974 52.037 -0.018 0.000 0.623 248 A CB -0.602 18.406 19.000 0.013 0.000 0.818 248 A HN 0.457 nan 8.150 nan 0.000 0.443 249 D N -0.076 120.277 120.400 -0.079 0.000 2.144 249 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 249 D C 1.939 178.194 176.300 -0.074 0.000 0.978 249 D CA 0.841 54.801 54.000 -0.068 0.000 0.833 249 D CB -0.278 40.480 40.800 -0.070 0.000 0.961 249 D HN 0.459 nan 8.370 nan 0.000 0.470 250 L N 0.664 121.816 121.223 -0.117 0.000 2.005 250 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 250 L C 2.568 179.416 176.870 -0.036 0.000 1.072 250 L CA 1.201 55.990 54.840 -0.085 0.000 0.744 250 L CB -0.545 41.443 42.059 -0.119 0.000 0.895 250 L HN -0.033 nan 8.230 nan 0.000 0.433 251 A N 0.004 122.808 122.820 -0.027 0.000 1.927 251 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 251 A C 2.105 179.687 177.584 -0.004 0.000 1.185 251 A CA 2.066 54.102 52.037 -0.002 0.000 0.639 251 A CB -0.577 18.429 19.000 0.010 0.000 0.820 251 A HN 0.512 nan 8.150 nan 0.000 0.451 252 E N -2.031 118.162 120.200 -0.012 0.000 2.482 252 E HA 0.227 4.577 4.350 -0.000 0.000 0.196 252 E C 1.090 177.685 176.600 -0.009 0.000 1.047 252 E CA 0.343 56.738 56.400 -0.008 0.000 0.869 252 E CB -0.109 29.586 29.700 -0.009 0.000 0.836 252 E HN 0.817 nan 8.360 nan 0.000 0.520 253 G N 0.688 109.480 108.800 -0.012 0.000 2.154 253 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.186 253 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.186 253 G C 0.322 175.213 174.900 -0.015 0.000 1.000 253 G CA -0.224 44.871 45.100 -0.009 0.000 0.664 253 G HN 0.426 nan 8.290 nan 0.000 0.513 254 A N 0.301 123.107 122.820 -0.024 0.000 2.565 254 A HA 0.451 4.771 4.320 -0.000 0.000 0.237 254 A C 1.237 178.805 177.584 -0.027 0.000 1.053 254 A CA 1.116 53.134 52.037 -0.031 0.000 0.755 254 A CB 0.268 19.243 19.000 -0.041 0.000 0.980 254 A HN 0.277 nan 8.150 nan 0.000 0.506 255 D N 0.994 121.372 120.400 -0.035 0.000 2.271 255 D HA 0.116 4.756 4.640 -0.000 0.000 0.206 255 D C -0.019 176.269 176.300 -0.018 0.000 0.967 255 D CA 1.265 55.249 54.000 -0.026 0.000 0.867 255 D CB 0.115 40.893 40.800 -0.037 0.000 0.960 255 D HN 0.602 nan 8.370 nan 0.000 0.509 256 M N -0.090 119.475 119.600 -0.059 0.000 2.531 256 M HA 0.275 4.755 4.480 -0.000 0.000 0.286 256 M C -0.896 175.386 176.300 -0.030 0.000 1.232 256 M CA -0.998 54.285 55.300 -0.029 0.000 0.877 256 M CB 3.519 35.928 32.600 -0.318 0.000 1.726 256 M HN -0.260 nan 8.290 nan 0.000 0.463 257 V N -0.363 119.589 119.914 0.063 0.000 2.656 257 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 257 V C -0.999 175.136 176.094 0.067 0.000 1.051 257 V CA -0.618 61.692 62.300 0.017 0.000 0.893 257 V CB 1.998 33.800 31.823 -0.035 0.000 0.999 257 V HN 1.011 nan 8.190 nan 0.000 0.426 258 M N 4.159 123.756 119.600 -0.006 0.000 2.465 258 M HA 0.743 5.223 4.480 -0.000 0.000 0.316 258 M C -1.691 174.613 176.300 0.006 0.000 1.121 258 M CA -0.684 54.602 55.300 -0.024 0.000 0.934 258 M CB 2.285 34.742 32.600 -0.238 0.000 1.692 258 M HN 0.682 nan 8.290 nan 0.000 0.444 259 V N 4.141 124.084 119.914 0.048 0.000 2.483 259 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 259 V C -0.607 175.562 176.094 0.125 0.000 1.035 259 V CA -0.560 61.807 62.300 0.113 0.000 0.896 259 V CB 1.818 33.746 31.823 0.175 0.000 0.986 259 V HN 0.824 nan 8.190 nan 0.000 0.447 260 K N 5.832 126.327 120.400 0.158 0.000 2.550 260 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 260 K C -2.979 173.726 176.600 0.175 0.000 0.943 260 K CA -1.446 54.955 56.287 0.189 0.000 0.806 260 K CB 2.966 35.583 32.500 0.196 0.000 1.289 260 K HN 0.329 nan 8.250 nan 0.000 0.435 261 P HA 0.103 nan 4.420 nan 0.000 0.291 261 P C -0.069 177.430 177.300 0.332 0.000 1.287 261 P CA -0.103 63.170 63.100 0.290 0.000 0.767 261 P CB 0.537 32.408 31.700 0.286 0.000 1.290 262 G N -1.259 107.745 108.800 0.340 0.000 2.598 262 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.225 262 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.225 262 G C 1.344 176.568 174.900 0.541 0.000 1.631 262 G CA 0.317 45.676 45.100 0.431 0.000 0.821 262 G HN 0.447 nan 8.290 nan 0.000 0.610 263 M N 1.349 121.230 119.600 0.469 0.000 2.082 263 M HA -0.051 4.429 4.480 -0.000 0.000 0.258 263 M C -0.596 175.694 176.300 -0.018 0.000 1.069 263 M CA 1.762 57.132 55.300 0.118 0.000 1.102 263 M CB -0.781 31.833 32.600 0.024 0.000 1.336 263 M HN 0.104 nan 8.290 nan 0.000 0.404 264 P HA -0.094 nan 4.420 nan 0.000 0.231 264 P C -0.387 176.474 177.300 -0.732 0.000 1.158 264 P CA 1.276 64.145 63.100 -0.385 0.000 0.763 264 P CB -0.225 31.200 31.700 -0.459 0.000 0.805 265 Y N -2.332 117.956 120.300 -0.021 0.000 2.721 265 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 265 Y C 1.606 177.545 175.900 0.065 0.000 1.136 265 Y CA -0.334 57.755 58.100 -0.019 0.000 1.142 265 Y CB -0.460 37.986 38.460 -0.024 0.000 1.212 265 Y HN -0.212 nan 8.280 nan 0.000 0.565 266 L N 0.577 121.865 121.223 0.109 0.000 2.127 266 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 266 L C 2.164 179.086 176.870 0.087 0.000 1.089 266 L CA 1.806 56.714 54.840 0.112 0.000 0.757 266 L CB -0.256 41.816 42.059 0.022 0.000 0.899 266 L HN 0.438 nan 8.230 nan 0.000 0.434 267 D N 0.551 120.980 120.400 0.049 0.000 2.144 267 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 267 D C 2.029 178.391 176.300 0.103 0.000 0.984 267 D CA 1.252 55.282 54.000 0.050 0.000 0.834 267 D CB -0.271 40.541 40.800 0.020 0.000 0.955 267 D HN 0.251 nan 8.370 nan 0.000 0.465 268 I N 1.206 121.873 120.570 0.162 0.000 2.226 268 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 268 I C 2.813 179.046 176.117 0.193 0.000 1.100 268 I CA 0.438 61.870 61.300 0.219 0.000 1.374 268 I CB -1.176 37.030 38.000 0.343 0.000 1.057 268 I HN -0.028 nan 8.210 nan 0.000 0.413 269 V N 1.333 121.359 119.914 0.187 0.000 2.282 269 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 269 V C 2.807 178.971 176.094 0.117 0.000 1.057 269 V CA 2.199 64.591 62.300 0.153 0.000 1.032 269 V CB -0.893 31.031 31.823 0.168 0.000 0.645 269 V HN 0.328 nan 8.190 nan 0.000 0.447 270 R N 0.451 121.009 120.500 0.098 0.000 2.083 270 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 270 R C 2.416 178.756 176.300 0.067 0.000 1.137 270 R CA 1.791 57.930 56.100 0.065 0.000 0.951 270 R CB -0.488 29.837 30.300 0.041 0.000 0.851 270 R HN 0.459 nan 8.270 nan 0.000 0.434 271 R N -0.588 119.963 120.500 0.085 0.000 2.073 271 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 271 R C 2.276 178.642 176.300 0.110 0.000 1.134 271 R CA 1.707 57.855 56.100 0.080 0.000 0.952 271 R CB -0.611 29.748 30.300 0.098 0.000 0.850 271 R HN 0.102 nan 8.270 nan 0.000 0.433 272 V N 1.636 121.658 119.914 0.181 0.000 2.295 272 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 272 V C 2.336 178.587 176.094 0.262 0.000 1.049 272 V CA 1.900 64.375 62.300 0.293 0.000 1.024 272 V CB -0.450 31.512 31.823 0.233 0.000 0.648 272 V HN 0.203 nan 8.190 nan 0.000 0.447 273 K N 0.713 121.201 120.400 0.148 0.000 2.026 273 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 273 K C 1.724 178.364 176.600 0.065 0.000 1.048 273 K CA 1.933 58.280 56.287 0.101 0.000 0.929 273 K CB -0.770 31.765 32.500 0.057 0.000 0.713 273 K HN 0.448 nan 8.250 nan 0.000 0.439 274 D N 0.049 120.470 120.400 0.035 0.000 2.117 274 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 274 D C 1.837 178.094 176.300 -0.072 0.000 0.987 274 D CA 1.239 55.233 54.000 -0.011 0.000 0.829 274 D CB -0.106 40.685 40.800 -0.014 0.000 0.961 274 D HN 0.353 nan 8.370 nan 0.000 0.460 275 E N -0.575 119.534 120.200 -0.150 0.000 2.033 275 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 275 E C 1.589 177.893 176.600 -0.493 0.000 0.979 275 E CA 0.933 57.070 56.400 -0.438 0.000 0.802 275 E CB -0.219 28.994 29.700 -0.811 0.000 0.763 275 E HN 0.247 nan 8.360 nan 0.000 0.449 276 F N -0.054 119.902 119.950 0.010 0.000 2.656 276 F HA 0.358 4.885 4.527 -0.000 0.000 0.291 276 F C 0.557 176.365 175.800 0.014 0.000 1.122 276 F CA 0.216 58.223 58.000 0.011 0.000 1.427 276 F CB 0.085 39.094 39.000 0.015 0.000 1.125 276 F HN -0.193 nan 8.300 nan 0.000 0.583 277 R N 0.077 120.667 120.500 0.150 0.000 3.333 277 R HA -0.140 4.200 4.340 -0.000 0.000 0.256 277 R C -0.414 175.947 176.300 0.103 0.000 1.010 277 R CA 0.327 56.482 56.100 0.092 0.000 0.680 277 R CB -1.947 28.384 30.300 0.053 0.000 1.102 277 R HN 0.270 nan 8.270 nan 0.000 0.440 278 A N 0.208 123.104 122.820 0.127 0.000 2.386 278 A HA 0.756 5.076 4.320 -0.000 0.000 0.308 278 A C -2.519 175.119 177.584 0.091 0.000 1.128 278 A CA -1.924 50.177 52.037 0.106 0.000 0.789 278 A CB 1.064 20.131 19.000 0.111 0.000 1.325 278 A HN -0.079 nan 8.150 nan 0.000 0.437 279 P HA 0.186 nan 4.420 nan 0.000 0.261 279 P C -0.582 176.837 177.300 0.198 0.000 1.203 279 P CA 0.796 63.984 63.100 0.148 0.000 0.767 279 P CB 0.405 32.266 31.700 0.268 0.000 0.785 280 T N 4.477 119.021 114.554 -0.016 0.000 2.807 280 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 280 T C -0.497 174.040 174.700 -0.271 0.000 0.993 280 T CA -0.083 62.016 62.100 -0.001 0.000 0.970 280 T CB 0.369 69.234 68.868 -0.004 0.000 0.950 280 T HN 0.035 nan 8.240 nan 0.000 0.441 281 F N 1.376 121.279 119.950 -0.079 0.000 2.593 281 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 281 F C -0.129 175.581 175.800 -0.150 0.000 1.060 281 F CA -1.006 56.911 58.000 -0.138 0.000 0.940 281 F CB 1.932 40.821 39.000 -0.184 0.000 1.268 281 F HN 0.296 nan 8.300 nan 0.000 0.475 282 V N 2.080 121.945 119.914 -0.083 0.000 2.851 282 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 282 V C -2.158 173.793 176.094 -0.239 0.000 1.129 282 V CA -0.645 61.559 62.300 -0.160 0.000 0.932 282 V CB 2.007 33.676 31.823 -0.257 0.000 1.024 282 V HN 0.588 nan 8.190 nan 0.000 0.426 283 Y N 4.882 125.049 120.300 -0.222 0.000 2.385 283 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 283 Y C 0.421 176.238 175.900 -0.138 0.000 0.965 283 Y CA -0.251 57.740 58.100 -0.180 0.000 1.180 283 Y CB 1.405 39.813 38.460 -0.086 0.000 1.139 283 Y HN 0.738 nan 8.280 nan 0.000 0.502 284 Q N 6.457 126.299 119.800 0.070 0.000 2.381 284 Q HA 0.329 4.669 4.340 -0.000 0.000 0.243 284 Q C -0.307 175.995 176.000 0.503 0.000 1.154 284 Q CA -0.473 55.490 55.803 0.266 0.000 0.899 284 Q CB 0.185 29.085 28.738 0.269 0.000 1.396 284 Q HN 0.674 nan 8.270 nan 0.000 0.485 285 V N 1.295 121.476 119.914 0.445 0.000 3.319 285 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 285 V C 1.443 177.825 176.094 0.481 0.000 1.094 285 V CA 0.448 62.988 62.300 0.400 0.000 1.106 285 V CB 1.166 33.141 31.823 0.252 0.000 1.099 285 V HN 0.906 nan 8.190 nan 0.000 0.476 286 S N 1.826 117.770 115.700 0.407 0.000 2.380 286 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 286 S C 1.916 176.663 174.600 0.245 0.000 1.043 286 S CA 1.672 59.967 58.200 0.160 0.000 1.038 286 S CB -1.584 61.676 63.200 0.101 0.000 0.872 286 S HN 1.613 nan 8.310 nan 0.000 0.456 287 G N 1.406 110.384 108.800 0.297 0.000 2.422 287 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 287 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 287 G C 1.377 176.491 174.900 0.357 0.000 1.146 287 G CA 0.806 46.101 45.100 0.326 0.000 0.769 287 G HN 0.684 nan 8.290 nan 0.000 0.547 288 E N -0.666 119.747 120.200 0.357 0.000 2.047 288 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 288 E C 2.061 178.966 176.600 0.508 0.000 0.987 288 E CA 0.991 57.624 56.400 0.389 0.000 0.799 288 E CB -0.303 29.615 29.700 0.363 0.000 0.752 288 E HN 0.566 nan 8.360 nan 0.000 0.449 289 Y N 1.528 121.996 120.300 0.280 0.000 2.097 289 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 289 Y C 2.299 178.277 175.900 0.131 0.000 1.152 289 Y CA 1.791 59.937 58.100 0.077 0.000 1.136 289 Y CB -0.446 37.924 38.460 -0.151 0.000 0.975 289 Y HN 0.001 nan 8.280 nan 0.000 0.498 290 A N 1.403 124.324 122.820 0.168 0.000 1.908 290 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 290 A C 2.388 179.998 177.584 0.044 0.000 1.181 290 A CA 2.342 54.418 52.037 0.066 0.000 0.627 290 A CB -1.105 17.970 19.000 0.126 0.000 0.818 290 A HN 0.756 nan 8.150 nan 0.000 0.445 291 M N -1.917 117.755 119.600 0.121 0.000 2.175 291 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 291 M C 1.925 178.230 176.300 0.009 0.000 1.063 291 M CA 2.263 57.603 55.300 0.067 0.000 1.119 291 M CB -0.951 31.701 32.600 0.086 0.000 1.377 291 M HN 0.395 nan 8.290 nan 0.000 0.415 292 H N 0.337 119.462 119.070 0.093 0.000 2.326 292 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 292 H C 2.047 177.398 175.328 0.038 0.000 1.081 292 H CA 2.389 58.500 56.048 0.105 0.000 1.334 292 H CB -0.219 29.685 29.762 0.236 0.000 1.385 292 H HN 0.345 nan 8.280 nan 0.000 0.504 293 M N 0.189 119.830 119.600 0.067 0.000 2.229 293 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 293 M C 2.309 178.566 176.300 -0.070 0.000 1.063 293 M CA 1.325 56.594 55.300 -0.052 0.000 1.114 293 M CB -0.367 32.039 32.600 -0.323 0.000 1.387 293 M HN 0.316 nan 8.290 nan 0.000 0.420 294 G N -0.763 107.989 108.800 -0.080 0.000 2.421 294 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 294 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 294 G C 1.540 176.302 174.900 -0.230 0.000 1.171 294 G CA 0.958 45.976 45.100 -0.136 0.000 0.775 294 G HN 0.614 nan 8.290 nan 0.000 0.543 295 A N 0.624 123.368 122.820 -0.127 0.000 1.898 295 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 295 A C 2.413 179.930 177.584 -0.112 0.000 1.181 295 A CA 1.231 53.211 52.037 -0.096 0.000 0.620 295 A CB -0.338 18.719 19.000 0.096 0.000 0.819 295 A HN 0.372 nan 8.150 nan 0.000 0.442 296 I N -0.344 120.198 120.570 -0.048 0.000 2.163 296 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 296 I C 2.789 178.854 176.117 -0.086 0.000 1.085 296 I CA 1.667 62.948 61.300 -0.031 0.000 1.347 296 I CB -0.458 37.546 38.000 0.008 0.000 1.044 296 I HN 0.431 nan 8.210 nan 0.000 0.408 297 Q N 0.388 120.115 119.800 -0.122 0.000 2.119 297 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 297 Q C 1.752 177.621 176.000 -0.219 0.000 0.972 297 Q CA 1.161 56.884 55.803 -0.133 0.000 0.847 297 Q CB -0.243 28.427 28.738 -0.114 0.000 0.903 297 Q HN 0.504 nan 8.270 nan 0.000 0.433 298 N N -0.246 118.202 118.700 -0.419 0.000 2.520 298 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 298 N C 0.957 176.214 175.510 -0.422 0.000 1.068 298 N CA 1.172 53.833 53.050 -0.649 0.000 0.911 298 N CB 0.233 37.734 38.487 -1.643 0.000 0.961 298 N HN 0.444 nan 8.380 nan 0.000 0.446 299 G N -0.850 107.826 108.800 -0.208 0.000 2.136 299 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.242 299 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.242 299 G C 0.488 175.513 174.900 0.208 0.000 0.989 299 G CA 0.223 45.329 45.100 0.009 0.000 0.682 299 G HN 0.275 nan 8.290 nan 0.000 0.522 300 W N -1.058 120.240 121.300 -0.004 0.000 2.640 300 W HA 0.625 5.285 4.660 -0.000 0.000 0.268 300 W C 0.651 177.163 176.519 -0.012 0.000 1.263 300 W CA -0.157 57.183 57.345 -0.010 0.000 1.344 300 W CB -0.080 29.371 29.460 -0.014 0.000 1.093 300 W HN 0.210 nan 8.180 nan 0.000 0.603 301 L N -0.401 120.941 121.223 0.198 0.000 2.401 301 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 301 L C 0.225 177.134 176.870 0.065 0.000 0.991 301 L CA -1.804 53.103 54.840 0.111 0.000 0.818 301 L CB 0.979 43.096 42.059 0.098 0.000 1.321 301 L HN -0.174 nan 8.230 nan 0.000 0.413 302 A N 2.102 124.949 122.820 0.044 0.000 2.425 302 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 302 A C 1.156 178.742 177.584 0.004 0.000 1.077 302 A CA -0.044 52.006 52.037 0.021 0.000 0.781 302 A CB 0.098 19.106 19.000 0.013 0.000 1.020 302 A HN 0.837 nan 8.150 nan 0.000 0.494 303 E N 1.029 121.222 120.200 -0.011 0.000 2.273 303 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 303 E C 2.163 178.719 176.600 -0.072 0.000 1.002 303 E CA 1.592 57.968 56.400 -0.041 0.000 0.828 303 E CB -0.141 29.542 29.700 -0.028 0.000 0.747 303 E HN 0.887 nan 8.360 nan 0.000 0.491 304 S N 0.531 116.203 115.700 -0.046 0.000 2.469 304 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 304 S C 2.237 176.797 174.600 -0.067 0.000 0.998 304 S CA 1.143 59.311 58.200 -0.053 0.000 0.957 304 S CB -0.778 62.404 63.200 -0.031 0.000 0.764 304 S HN 0.226 nan 8.310 nan 0.000 0.514 305 V N -0.108 119.776 119.914 -0.050 0.000 2.720 305 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 305 V C 2.095 178.105 176.094 -0.140 0.000 1.082 305 V CA 1.263 63.547 62.300 -0.027 0.000 1.101 305 V CB -1.163 30.720 31.823 0.099 0.000 0.693 305 V HN 0.509 nan 8.190 nan 0.000 0.479 306 I N -0.275 120.132 120.570 -0.272 0.000 2.099 306 I HA -0.196 3.974 4.170 -0.000 0.000 0.239 306 I C 2.525 178.464 176.117 -0.297 0.000 1.066 306 I CA 2.058 63.050 61.300 -0.513 0.000 1.324 306 I CB -0.535 37.029 38.000 -0.727 0.000 1.037 306 I HN 0.372 nan 8.210 nan 0.000 0.401 307 L N 1.057 122.168 121.223 -0.187 0.000 1.990 307 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 307 L C 2.509 179.318 176.870 -0.101 0.000 1.072 307 L CA 2.092 56.867 54.840 -0.109 0.000 0.755 307 L CB -0.812 41.202 42.059 -0.074 0.000 0.889 307 L HN 0.290 nan 8.230 nan 0.000 0.432 308 E N -0.830 119.310 120.200 -0.101 0.000 2.070 308 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 308 E C 2.211 178.731 176.600 -0.133 0.000 1.004 308 E CA 1.864 58.208 56.400 -0.093 0.000 0.805 308 E CB -0.210 29.451 29.700 -0.065 0.000 0.744 308 E HN 0.751 nan 8.360 nan 0.000 0.451 309 S N 0.256 115.860 115.700 -0.161 0.000 2.383 309 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 309 S C 2.055 176.472 174.600 -0.306 0.000 1.030 309 S CA 1.252 59.307 58.200 -0.242 0.000 1.002 309 S CB -0.519 62.508 63.200 -0.288 0.000 0.829 309 S HN 0.327 nan 8.310 nan 0.000 0.467 310 L N 0.849 122.015 121.223 -0.096 0.000 2.131 310 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 310 L C 2.976 179.867 176.870 0.035 0.000 1.087 310 L CA 1.368 56.268 54.840 0.101 0.000 0.767 310 L CB -1.266 40.860 42.059 0.111 0.000 0.917 310 L HN 0.332 nan 8.230 nan 0.000 0.441 311 T N 0.381 114.907 114.554 -0.046 0.000 2.759 311 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 311 T C 2.063 176.713 174.700 -0.083 0.000 1.042 311 T CA 1.362 63.433 62.100 -0.047 0.000 1.140 311 T CB -0.247 68.587 68.868 -0.056 0.000 0.864 311 T HN 0.444 nan 8.240 nan 0.000 0.455 312 A N 1.205 123.911 122.820 -0.190 0.000 1.908 312 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 312 A C 1.936 179.400 177.584 -0.199 0.000 1.181 312 A CA 1.531 53.419 52.037 -0.248 0.000 0.627 312 A CB -1.023 17.743 19.000 -0.390 0.000 0.818 312 A HN 0.460 nan 8.150 nan 0.000 0.445 313 F N 0.435 120.375 119.950 -0.016 0.000 2.134 313 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 313 F C 2.344 178.120 175.800 -0.039 0.000 1.097 313 F CA 1.503 59.492 58.000 -0.019 0.000 1.264 313 F CB -0.385 38.603 39.000 -0.020 0.000 1.001 313 F HN 0.064 nan 8.300 nan 0.000 0.479 314 K N 0.316 120.794 120.400 0.130 0.000 2.002 314 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 314 K C 2.204 178.815 176.600 0.017 0.000 1.048 314 K CA 1.219 57.532 56.287 0.044 0.000 0.930 314 K CB -0.848 31.662 32.500 0.017 0.000 0.714 314 K HN 0.214 nan 8.250 nan 0.000 0.438 315 R N 0.763 121.262 120.500 -0.000 0.000 2.105 315 R HA -0.096 4.243 4.340 -0.000 0.000 0.239 315 R C 2.008 178.306 176.300 -0.004 0.000 1.135 315 R CA 1.512 57.603 56.100 -0.014 0.000 0.967 315 R CB -0.197 30.081 30.300 -0.036 0.000 0.861 315 R HN 0.183 nan 8.270 nan 0.000 0.442 316 A N -0.651 122.177 122.820 0.014 0.000 2.121 316 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 316 A C 1.472 179.082 177.584 0.044 0.000 1.154 316 A CA 1.348 53.406 52.037 0.034 0.000 0.679 316 A CB -0.148 18.894 19.000 0.069 0.000 0.795 316 A HN 0.631 nan 8.150 nan 0.000 0.458 317 G N -2.907 105.914 108.800 0.035 0.000 2.183 317 G HA2 0.239 4.199 3.960 -0.000 0.000 0.168 317 G HA3 0.239 4.199 3.960 -0.000 0.000 0.168 317 G C 0.258 175.154 174.900 -0.008 0.000 1.008 317 G CA 0.043 45.152 45.100 0.016 0.000 0.677 317 G HN 1.408 nan 8.290 nan 0.000 0.498 318 A N 0.287 123.106 122.820 -0.001 0.000 2.440 318 A HA 0.588 4.908 4.320 -0.000 0.000 0.251 318 A C 1.086 178.557 177.584 -0.188 0.000 1.089 318 A CA 0.674 52.653 52.037 -0.096 0.000 0.779 318 A CB 0.385 19.344 19.000 -0.069 0.000 1.022 318 A HN 0.177 nan 8.150 nan 0.000 0.492 319 D N 1.634 121.811 120.400 -0.372 0.000 2.216 319 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 319 D C 0.919 176.891 176.300 -0.547 0.000 0.960 319 D CA 1.569 55.312 54.000 -0.429 0.000 0.861 319 D CB 0.330 40.844 40.800 -0.477 0.000 0.985 319 D HN 0.661 nan 8.370 nan 0.000 0.493 320 G N 0.197 108.447 108.800 -0.918 0.000 2.612 320 G HA2 0.619 4.579 3.960 -0.000 0.000 0.298 320 G HA3 0.619 4.579 3.960 -0.000 0.000 0.298 320 G C -1.223 173.486 174.900 -0.319 0.000 1.336 320 G CA -0.538 44.214 45.100 -0.581 0.000 0.953 320 G HN -0.019 nan 8.290 nan 0.000 0.482 321 I N 0.995 121.453 120.570 -0.186 0.000 2.478 321 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 321 I C -0.931 175.019 176.117 -0.279 0.000 1.042 321 I CA -0.683 60.452 61.300 -0.275 0.000 1.067 321 I CB 2.202 40.052 38.000 -0.251 0.000 1.233 321 I HN 0.111 nan 8.210 nan 0.000 0.431 322 L N 5.609 126.584 121.223 -0.412 0.000 2.325 322 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 322 L C 0.387 176.917 176.870 -0.566 0.000 1.089 322 L CA 0.461 54.923 54.840 -0.631 0.000 0.836 322 L CB 0.776 42.159 42.059 -1.128 0.000 1.184 322 L HN 0.590 nan 8.230 nan 0.000 0.444 323 T N 1.575 115.853 114.554 -0.459 0.000 3.071 323 T HA 0.348 4.698 4.350 -0.000 0.000 0.311 323 T C 0.652 175.137 174.700 -0.358 0.000 1.042 323 T CA -0.371 61.574 62.100 -0.259 0.000 1.028 323 T CB 0.445 69.328 68.868 0.025 0.000 1.068 323 T HN 0.384 nan 8.240 nan 0.000 0.451 324 Y N 3.040 123.241 120.300 -0.166 0.000 2.497 324 Y HA 0.129 4.679 4.550 -0.000 0.000 0.292 324 Y C 1.334 177.081 175.900 -0.255 0.000 1.137 324 Y CA 0.591 58.455 58.100 -0.393 0.000 1.285 324 Y CB -0.294 37.643 38.460 -0.872 0.000 0.991 324 Y HN 0.650 nan 8.280 nan 0.000 0.556 325 F N -0.866 119.212 119.950 0.213 0.000 2.804 325 F HA 0.184 4.711 4.527 -0.000 0.000 0.303 325 F C 2.095 177.928 175.800 0.055 0.000 1.154 325 F CA -0.084 58.039 58.000 0.206 0.000 1.401 325 F CB -0.809 38.316 39.000 0.208 0.000 1.106 325 F HN 0.021 nan 8.300 nan 0.000 0.568 326 A N 0.270 123.141 122.820 0.085 0.000 1.908 326 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 326 A C 2.436 180.031 177.584 0.018 0.000 1.181 326 A CA 1.940 53.971 52.037 -0.009 0.000 0.627 326 A CB -0.547 18.356 19.000 -0.162 0.000 0.818 326 A HN 0.360 nan 8.150 nan 0.000 0.445 327 K N -0.469 119.947 120.400 0.027 0.000 2.025 327 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 327 K C 2.279 178.964 176.600 0.142 0.000 1.049 327 K CA 1.489 57.840 56.287 0.107 0.000 0.933 327 K CB -0.266 32.349 32.500 0.191 0.000 0.714 327 K HN 0.670 nan 8.250 nan 0.000 0.438 328 Q N 0.047 119.959 119.800 0.187 0.000 2.077 328 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 328 Q C 2.180 178.244 176.000 0.108 0.000 0.989 328 Q CA 1.764 57.671 55.803 0.174 0.000 0.853 328 Q CB -0.300 28.592 28.738 0.256 0.000 0.907 328 Q HN 0.405 nan 8.270 nan 0.000 0.418 329 A N 1.332 124.216 122.820 0.107 0.000 1.873 329 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 329 A C 2.385 179.995 177.584 0.044 0.000 1.186 329 A CA 1.538 53.608 52.037 0.054 0.000 0.616 329 A CB -0.797 18.237 19.000 0.058 0.000 0.823 329 A HN 0.400 nan 8.150 nan 0.000 0.442 330 A N -0.304 122.547 122.820 0.051 0.000 1.933 330 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 330 A C 1.901 179.514 177.584 0.048 0.000 1.175 330 A CA 1.726 53.788 52.037 0.043 0.000 0.628 330 A CB -0.518 18.509 19.000 0.045 0.000 0.814 330 A HN 0.635 nan 8.150 nan 0.000 0.444 331 E N -0.547 119.691 120.200 0.064 0.000 2.038 331 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 331 E C 2.348 178.973 176.600 0.041 0.000 1.000 331 E CA 1.470 57.904 56.400 0.058 0.000 0.803 331 E CB -0.184 29.560 29.700 0.072 0.000 0.750 331 E HN 0.684 nan 8.360 nan 0.000 0.448 332 Q N 0.222 120.043 119.800 0.035 0.000 2.045 332 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 332 Q C 2.418 178.429 176.000 0.017 0.000 0.991 332 Q CA 1.312 57.127 55.803 0.021 0.000 0.851 332 Q CB -0.179 28.564 28.738 0.008 0.000 0.911 332 Q HN 0.329 nan 8.270 nan 0.000 0.418 333 L N 0.075 121.309 121.223 0.017 0.000 2.083 333 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 333 L C 2.678 179.558 176.870 0.016 0.000 1.083 333 L CA 1.264 56.112 54.840 0.014 0.000 0.752 333 L CB -0.511 41.556 42.059 0.013 0.000 0.899 333 L HN 0.223 nan 8.230 nan 0.000 0.433 334 R N 0.432 120.945 120.500 0.022 0.000 2.083 334 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 334 R C 2.142 178.454 176.300 0.019 0.000 1.137 334 R CA 1.220 57.333 56.100 0.022 0.000 0.951 334 R CB 0.004 30.320 30.300 0.027 0.000 0.851 334 R HN 0.292 nan 8.270 nan 0.000 0.434 335 R N -0.525 119.987 120.500 0.020 0.000 0.783 335 R HA 0.270 4.610 4.340 -0.000 0.000 0.060 335 R C 0.590 176.898 176.300 0.014 0.000 0.533 335 R CA 0.691 56.801 56.100 0.017 0.000 2.119 335 R CB -0.337 29.974 30.300 0.018 0.000 0.516 335 R HN 0.407 nan 8.270 nan 0.000 0.787 336 G N 0.000 108.807 108.800 0.012 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925