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 2c15_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 SAKYASAYYG PFRDAVGSAS NLGKGNKATY QMDPANSDEA LHEVAADLAE DATA SEQUENCE GADMVMVXPG 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 0.000 175.796 175.800 -0.006 0.000 0.967 3 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 3 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 4 T N 4.566 118.541 114.554 -0.965 0.000 2.842 4 T HA 0.374 4.724 4.350 -0.000 0.000 0.308 4 T C -2.250 171.785 174.700 -1.108 0.000 1.041 4 T CA -1.052 60.594 62.100 -0.757 0.000 0.964 4 T CB 1.433 70.077 68.868 -0.374 0.000 0.972 4 T HN 0.463 nan 8.240 nan 0.000 0.460 5 P HA 0.109 nan 4.420 nan 0.000 0.226 5 P C 0.887 178.057 177.300 -0.215 0.000 1.153 5 P CA 0.577 63.435 63.100 -0.403 0.000 0.777 5 P CB 0.006 31.656 31.700 -0.083 0.000 0.794 6 A N -0.632 122.060 122.820 -0.212 0.000 2.826 6 A HA -0.311 4.009 4.320 -0.000 0.000 0.274 6 A C 0.714 178.247 177.584 -0.085 0.000 1.443 6 A CA 1.146 53.103 52.037 -0.133 0.000 0.833 6 A CB -2.890 16.038 19.000 -0.120 0.000 1.023 6 A HN 0.443 nan 8.150 nan 0.000 0.600 7 N N -2.669 115.989 118.700 -0.071 0.000 2.753 7 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 7 N C -0.038 175.455 175.510 -0.029 0.000 1.097 7 N CA 1.302 54.324 53.050 -0.047 0.000 0.786 7 N CB -1.134 37.315 38.487 -0.063 0.000 1.137 7 N HN 0.923 nan 8.380 nan 0.000 0.566 8 R N 0.752 121.247 120.500 -0.008 0.000 2.484 8 R HA 0.468 4.808 4.340 -0.000 0.000 0.293 8 R C 0.024 176.362 176.300 0.063 0.000 1.023 8 R CA 0.775 56.891 56.100 0.026 0.000 1.037 8 R CB 0.550 30.878 30.300 0.048 0.000 0.951 8 R HN 0.265 nan 8.270 nan 0.000 0.418 9 A N 3.258 126.134 122.820 0.093 0.000 2.455 9 A HA 0.246 4.566 4.320 -0.000 0.000 0.300 9 A C -1.421 176.296 177.584 0.222 0.000 1.040 9 A CA -0.782 51.343 52.037 0.146 0.000 0.697 9 A CB 0.871 19.944 19.000 0.121 0.000 1.265 9 A HN 0.726 nan 8.150 nan 0.000 0.407 10 Y N 4.346 124.701 120.300 0.091 0.000 2.597 10 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 10 Y C -1.198 174.755 175.900 0.089 0.000 1.216 10 Y CA -0.395 57.749 58.100 0.075 0.000 1.463 10 Y CB 0.988 39.472 38.460 0.040 0.000 1.303 10 Y HN 0.524 nan 8.280 nan 0.000 0.576 11 P HA -0.019 nan 4.420 nan 0.000 0.261 11 P C 0.570 177.660 177.300 -0.350 0.000 1.268 11 P CA 0.764 63.326 63.100 -0.898 0.000 0.833 11 P CB 0.052 31.100 31.700 -1.087 0.000 1.231 12 Y N 1.190 121.392 120.300 -0.163 0.000 2.128 12 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 12 Y C 1.212 177.087 175.900 -0.041 0.000 1.154 12 Y CA 1.337 59.388 58.100 -0.081 0.000 1.149 12 Y CB -1.188 37.244 38.460 -0.047 0.000 0.976 12 Y HN -0.118 nan 8.280 nan 0.000 0.505 13 T N 2.564 117.216 114.554 0.163 0.000 2.743 13 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 13 T C -0.306 174.473 174.700 0.131 0.000 0.972 13 T CA -0.613 61.560 62.100 0.122 0.000 0.967 13 T CB 0.448 69.389 68.868 0.122 0.000 0.926 13 T HN 0.056 nan 8.240 nan 0.000 0.459 14 R N 3.309 123.868 120.500 0.099 0.000 2.371 14 R HA 0.347 4.687 4.340 -0.000 0.000 0.312 14 R C 0.808 177.154 176.300 0.078 0.000 0.980 14 R CA -0.508 55.666 56.100 0.123 0.000 0.867 14 R CB 1.065 31.421 30.300 0.093 0.000 1.163 14 R HN 0.574 nan 8.270 nan 0.000 0.492 15 L N 2.014 123.281 121.223 0.073 0.000 2.456 15 L HA -0.051 4.289 4.340 -0.000 0.000 0.224 15 L C 1.949 178.831 176.870 0.019 0.000 1.148 15 L CA 1.096 55.960 54.840 0.040 0.000 0.825 15 L CB -0.188 41.892 42.059 0.035 0.000 0.937 15 L HN 0.433 nan 8.230 nan 0.000 0.450 16 R N -0.234 120.282 120.500 0.026 0.000 2.235 16 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 16 R C 2.239 178.537 176.300 -0.002 0.000 1.059 16 R CA 0.460 56.565 56.100 0.009 0.000 0.997 16 R CB -0.086 30.225 30.300 0.018 0.000 0.884 16 R HN 0.397 nan 8.270 nan 0.000 0.462 17 R N 0.499 121.002 120.500 0.005 0.000 2.073 17 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 17 R C 1.641 177.916 176.300 -0.042 0.000 1.134 17 R CA 1.267 57.363 56.100 -0.006 0.000 0.952 17 R CB -0.339 29.965 30.300 0.007 0.000 0.850 17 R HN 0.202 nan 8.270 nan 0.000 0.433 18 N N 0.855 119.526 118.700 -0.050 0.000 2.381 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 18 N C 1.427 176.862 175.510 -0.126 0.000 1.025 18 N CA 0.971 53.962 53.050 -0.100 0.000 0.888 18 N CB -0.090 38.353 38.487 -0.073 0.000 0.965 18 N HN 0.259 nan 8.380 nan 0.000 0.438 19 R N 0.187 120.640 120.500 -0.079 0.000 2.299 19 R HA 0.096 4.436 4.340 -0.000 0.000 0.197 19 R C 1.739 177.995 176.300 -0.073 0.000 0.971 19 R CA 0.078 56.134 56.100 -0.074 0.000 1.030 19 R CB 0.109 30.383 30.300 -0.043 0.000 0.932 19 R HN 0.027 nan 8.270 nan 0.000 0.477 20 R N 1.274 121.729 120.500 -0.075 0.000 2.096 20 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 20 R C -0.213 176.064 176.300 -0.039 0.000 1.127 20 R CA 1.397 57.473 56.100 -0.041 0.000 0.968 20 R CB 0.151 30.442 30.300 -0.016 0.000 0.861 20 R HN 0.056 nan 8.270 nan 0.000 0.440 21 D N -1.368 118.970 120.400 -0.102 0.000 2.671 21 D HA 0.052 4.692 4.640 -0.000 0.000 0.232 21 D C -0.330 175.893 176.300 -0.130 0.000 1.114 21 D CA -0.426 53.540 54.000 -0.057 0.000 0.858 21 D CB 1.711 42.554 40.800 0.072 0.000 1.544 21 D HN -0.069 nan 8.370 nan 0.000 0.471 22 D N 0.645 121.036 120.400 -0.014 0.000 2.133 22 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 22 D C 1.913 178.193 176.300 -0.033 0.000 0.997 22 D CA 1.537 55.530 54.000 -0.011 0.000 0.840 22 D CB -0.088 40.739 40.800 0.044 0.000 0.947 22 D HN 0.477 nan 8.370 nan 0.000 0.452 23 F N 0.629 120.580 119.950 0.003 0.000 2.171 23 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 23 F C 2.319 178.122 175.800 0.004 0.000 1.090 23 F CA 1.622 59.624 58.000 0.003 0.000 1.293 23 F CB -1.130 37.872 39.000 0.003 0.000 1.013 23 F HN 0.020 nan 8.300 nan 0.000 0.486 24 S N 0.598 115.497 115.700 -1.335 0.000 2.414 24 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 24 S C 1.958 176.340 174.600 -0.364 0.000 1.022 24 S CA 0.397 58.059 58.200 -0.897 0.000 0.958 24 S CB -0.674 61.947 63.200 -0.964 0.000 0.797 24 S HN 0.493 nan 8.310 nan 0.000 0.493 25 R N 1.331 121.661 120.500 -0.282 0.000 2.091 25 R HA 0.054 4.394 4.340 -0.000 0.000 0.238 25 R C 2.702 178.947 176.300 -0.093 0.000 1.136 25 R CA 1.502 57.516 56.100 -0.144 0.000 0.959 25 R CB -0.305 29.932 30.300 -0.104 0.000 0.856 25 R HN 0.442 nan 8.270 nan 0.000 0.437 26 R N 0.466 120.921 120.500 -0.076 0.000 2.092 26 R HA -0.047 4.292 4.340 -0.000 0.000 0.231 26 R C 2.340 178.633 176.300 -0.012 0.000 1.119 26 R CA 0.993 57.080 56.100 -0.023 0.000 0.970 26 R CB -0.252 30.058 30.300 0.017 0.000 0.864 26 R HN 0.207 nan 8.270 nan 0.000 0.440 27 L N 0.370 121.580 121.223 -0.021 0.000 2.093 27 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 27 L C 2.220 179.082 176.870 -0.012 0.000 1.085 27 L CA 0.940 55.782 54.840 0.003 0.000 0.755 27 L CB -0.230 41.845 42.059 0.027 0.000 0.904 27 L HN 0.145 nan 8.230 nan 0.000 0.435 28 V N -2.985 116.906 119.914 -0.039 0.000 3.608 28 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 28 V C 1.275 177.355 176.094 -0.024 0.000 1.245 28 V CA -0.330 61.953 62.300 -0.029 0.000 1.138 28 V CB -0.640 31.160 31.823 -0.039 0.000 0.841 28 V HN 0.251 nan 8.190 nan 0.000 0.451 29 R N 1.511 121.995 120.500 -0.027 0.000 2.486 29 R HA -0.013 4.327 4.340 -0.000 0.000 0.303 29 R C 0.994 177.284 176.300 -0.016 0.000 0.958 29 R CA 0.700 56.786 56.100 -0.023 0.000 1.077 29 R CB 0.256 30.543 30.300 -0.021 0.000 0.921 29 R HN 0.600 nan 8.270 nan 0.000 0.406 30 E N 2.498 122.687 120.200 -0.017 0.000 2.318 30 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 30 E C -0.191 176.402 176.600 -0.013 0.000 0.998 30 E CA 0.496 56.888 56.400 -0.013 0.000 0.859 30 E CB 0.267 29.957 29.700 -0.015 0.000 0.812 30 E HN 0.566 nan 8.360 nan 0.000 0.492 31 N N 0.182 118.872 118.700 -0.015 0.000 2.308 31 N HA 0.252 4.992 4.740 -0.000 0.000 0.283 31 N C -1.141 174.360 175.510 -0.014 0.000 1.105 31 N CA -0.338 52.704 53.050 -0.014 0.000 0.840 31 N CB 2.920 41.397 38.487 -0.017 0.000 1.633 31 N HN -0.139 nan 8.380 nan 0.000 0.476 32 V N -1.156 118.752 119.914 -0.011 0.000 3.001 32 V HA 0.661 4.781 4.120 -0.000 0.000 0.314 32 V C -0.542 175.548 176.094 -0.007 0.000 1.099 32 V CA -1.001 61.294 62.300 -0.009 0.000 0.989 32 V CB 2.051 33.871 31.823 -0.006 0.000 1.040 32 V HN 0.517 nan 8.190 nan 0.000 0.434 33 L N 3.271 124.491 121.223 -0.005 0.000 2.307 33 L HA 0.873 5.213 4.340 -0.000 0.000 0.282 33 L C 0.349 177.219 176.870 -0.000 0.000 1.051 33 L CA 0.786 55.626 54.840 0.000 0.000 0.804 33 L CB 1.581 43.643 42.059 0.005 0.000 1.197 33 L HN 1.248 nan 8.230 nan 0.000 0.431 34 T N 0.867 115.420 114.554 -0.001 0.000 2.887 34 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 34 T C 0.709 175.409 174.700 -0.000 0.000 1.087 34 T CA -0.107 61.994 62.100 0.000 0.000 1.009 34 T CB 1.245 70.113 68.868 -0.000 0.000 1.203 34 T HN 0.390 nan 8.240 nan 0.000 0.518 35 V N 1.005 120.920 119.914 0.003 0.000 2.594 35 V HA -0.100 4.020 4.120 -0.000 0.000 0.253 35 V C 1.728 177.818 176.094 -0.006 0.000 1.069 35 V CA 2.372 64.673 62.300 0.002 0.000 1.082 35 V CB -0.978 30.850 31.823 0.008 0.000 0.680 35 V HN 0.902 nan 8.190 nan 0.000 0.469 36 D N -0.045 120.353 120.400 -0.003 0.000 2.263 36 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 36 D C 1.472 177.769 176.300 -0.005 0.000 0.971 36 D CA 1.211 55.210 54.000 -0.002 0.000 0.867 36 D CB -0.342 40.459 40.800 0.002 0.000 0.929 36 D HN 0.522 nan 8.370 nan 0.000 0.492 37 D N 0.290 120.681 120.400 -0.016 0.000 2.363 37 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 37 D C 0.622 176.901 176.300 -0.034 0.000 1.020 37 D CA 0.225 54.206 54.000 -0.032 0.000 0.892 37 D CB 0.469 41.248 40.800 -0.035 0.000 0.900 37 D HN 0.260 nan 8.370 nan 0.000 0.531 38 L N 1.007 122.209 121.223 -0.036 0.000 2.307 38 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 38 L C -0.083 176.726 176.870 -0.103 0.000 1.023 38 L CA -0.581 54.218 54.840 -0.068 0.000 0.810 38 L CB 2.054 44.079 42.059 -0.058 0.000 1.231 38 L HN -0.318 nan 8.230 nan 0.000 0.423 39 I N 3.946 124.418 120.570 -0.164 0.000 2.436 39 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 39 I C -0.826 175.094 176.117 -0.327 0.000 1.010 39 I CA -0.675 60.490 61.300 -0.225 0.000 1.098 39 I CB 2.379 40.240 38.000 -0.232 0.000 1.266 39 I HN 0.349 nan 8.210 nan 0.000 0.434 40 L N 9.806 130.808 121.223 -0.369 0.000 2.262 40 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 40 L C -2.549 174.039 176.870 -0.470 0.000 1.035 40 L CA -1.857 52.694 54.840 -0.481 0.000 0.820 40 L CB 0.693 42.353 42.059 -0.665 0.000 1.204 40 L HN 0.234 nan 8.230 nan 0.000 0.424 41 P HA 0.291 nan 4.420 nan 0.000 0.275 41 P C -1.302 175.801 177.300 -0.329 0.000 1.227 41 P CA -0.192 62.723 63.100 -0.308 0.000 0.781 41 P CB 1.245 32.712 31.700 -0.387 0.000 0.906 42 V N 3.182 122.944 119.914 -0.254 0.000 2.823 42 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 42 V C -0.572 175.359 176.094 -0.273 0.000 1.072 42 V CA -0.537 61.623 62.300 -0.234 0.000 0.937 42 V CB 1.601 33.374 31.823 -0.082 0.000 1.013 42 V HN 0.282 nan 8.190 nan 0.000 0.430 43 F N 2.223 122.272 119.950 0.165 0.000 2.404 43 F HA 0.654 5.181 4.527 0.000 0.000 0.354 43 F C 0.091 175.942 175.800 0.084 0.000 1.122 43 F CA -0.803 57.264 58.000 0.113 0.000 1.080 43 F CB 1.710 40.718 39.000 0.014 0.000 1.131 43 F HN 0.149 nan 8.300 nan 0.000 0.471 44 V N 5.314 125.362 119.914 0.223 0.000 2.384 44 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 44 V C 0.053 176.212 176.094 0.108 0.000 1.020 44 V CA -0.826 61.558 62.300 0.141 0.000 0.850 44 V CB 1.477 33.359 31.823 0.099 0.000 0.987 44 V HN 0.581 nan 8.190 nan 0.000 0.436 45 L N 2.691 123.966 121.223 0.087 0.000 2.399 45 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 45 L C 0.214 177.112 176.870 0.047 0.000 1.089 45 L CA -0.462 54.412 54.840 0.056 0.000 0.802 45 L CB 1.233 43.318 42.059 0.045 0.000 1.180 45 L HN 0.594 nan 8.230 nan 0.000 0.454 46 D N 0.002 120.422 120.400 0.034 0.000 2.344 46 D HA 0.505 5.145 4.640 -0.000 0.000 0.244 46 D C 0.369 176.683 176.300 0.024 0.000 1.134 46 D CA 1.338 55.355 54.000 0.029 0.000 0.930 46 D CB 1.088 41.902 40.800 0.024 0.000 1.175 46 D HN 0.737 nan 8.370 nan 0.000 0.437 47 G N -0.151 108.661 108.800 0.021 0.000 2.587 47 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 47 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 47 G C -1.177 173.734 174.900 0.017 0.000 1.327 47 G CA -0.294 44.816 45.100 0.016 0.000 0.898 47 G HN 0.797 nan 8.290 nan 0.000 0.551 48 V N 0.624 120.546 119.914 0.014 0.000 2.841 48 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 48 V C 0.582 176.683 176.094 0.012 0.000 1.090 48 V CA 0.046 62.353 62.300 0.012 0.000 0.930 48 V CB 1.769 33.597 31.823 0.008 0.000 1.014 48 V HN 1.341 nan 8.190 nan 0.000 0.425 49 N N 2.020 120.727 118.700 0.012 0.000 2.747 49 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 49 N C -0.042 175.475 175.510 0.012 0.000 1.107 49 N CA 0.997 54.053 53.050 0.010 0.000 0.707 49 N CB -0.406 38.084 38.487 0.006 0.000 1.054 49 N HN 0.867 nan 8.380 nan 0.000 0.555 50 Q N -0.003 119.808 119.800 0.018 0.000 2.306 50 Q HA 0.638 4.978 4.340 -0.000 0.000 0.265 50 Q C -0.216 175.801 176.000 0.028 0.000 1.022 50 Q CA -0.436 55.379 55.803 0.020 0.000 0.853 50 Q CB 2.082 30.831 28.738 0.019 0.000 1.327 50 Q HN 0.108 nan 8.270 nan 0.000 0.449 51 R N 1.551 122.067 120.500 0.026 0.000 2.523 51 R HA 0.303 4.643 4.340 -0.000 0.000 0.278 51 R C -1.409 174.906 176.300 0.025 0.000 1.150 51 R CA -0.459 55.662 56.100 0.035 0.000 0.987 51 R CB 1.991 32.311 30.300 0.035 0.000 1.232 51 R HN 0.584 nan 8.270 nan 0.000 0.424 52 E N 1.442 121.657 120.200 0.026 0.000 2.256 52 E HA 0.238 4.588 4.350 -0.000 0.000 0.268 52 E C -0.687 175.914 176.600 0.003 0.000 0.877 52 E CA -0.731 55.672 56.400 0.005 0.000 0.757 52 E CB 2.332 32.024 29.700 -0.013 0.000 1.183 52 E HN 0.598 nan 8.360 nan 0.000 0.418 53 S N 2.388 118.087 115.700 -0.002 0.000 2.603 53 S HA 0.456 4.926 4.470 -0.000 0.000 0.268 53 S C 0.148 174.724 174.600 -0.040 0.000 1.317 53 S CA -0.549 57.648 58.200 -0.005 0.000 1.012 53 S CB 0.520 63.723 63.200 0.004 0.000 0.926 53 S HN 0.430 nan 8.310 nan 0.000 0.539 54 I N 2.234 122.773 120.570 -0.051 0.000 2.420 54 I HA 0.310 4.480 4.170 -0.000 0.000 0.282 54 I C -1.993 174.089 176.117 -0.059 0.000 1.019 54 I CA -2.350 58.892 61.300 -0.097 0.000 1.130 54 I CB 2.068 39.962 38.000 -0.177 0.000 1.262 54 I HN 0.445 nan 8.210 nan 0.000 0.454 55 P HA -0.181 nan 4.420 nan 0.000 0.216 55 P C 1.317 178.602 177.300 -0.025 0.000 1.150 55 P CA 1.268 64.348 63.100 -0.032 0.000 0.843 55 P CB 0.164 31.843 31.700 -0.035 0.000 0.787 56 S N -2.688 112.988 115.700 -0.039 0.000 2.593 56 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 56 S C 0.877 175.481 174.600 0.008 0.000 0.966 56 S CA 0.187 58.374 58.200 -0.020 0.000 0.914 56 S CB -0.724 62.458 63.200 -0.031 0.000 0.776 56 S HN 0.046 nan 8.310 nan 0.000 0.523 57 M N 2.031 121.636 119.600 0.008 0.000 2.389 57 M HA 0.379 4.859 4.480 -0.000 0.000 0.206 57 M C -3.101 173.300 176.300 0.169 0.000 0.976 57 M CA -1.790 53.572 55.300 0.103 0.000 0.648 57 M CB 1.631 34.185 32.600 -0.077 0.000 1.474 57 M HN -0.158 nan 8.290 nan 0.000 0.398 58 P HA 0.087 nan 4.420 nan 0.000 0.262 58 P C 1.046 178.472 177.300 0.210 0.000 1.182 58 P CA 1.336 64.508 63.100 0.119 0.000 0.761 58 P CB 0.631 32.363 31.700 0.052 0.000 0.795 59 G N 1.209 110.102 108.800 0.154 0.000 2.195 59 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 59 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 59 G C -0.033 174.962 174.900 0.158 0.000 0.984 59 G CA -0.095 45.112 45.100 0.178 0.000 0.633 59 G HN 0.535 nan 8.290 nan 0.000 0.525 60 V N 1.069 121.050 119.914 0.112 0.000 2.472 60 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 60 V C 0.131 176.275 176.094 0.083 0.000 1.037 60 V CA -0.551 61.789 62.300 0.067 0.000 0.908 60 V CB 1.679 33.471 31.823 -0.050 0.000 0.985 60 V HN 0.377 nan 8.190 nan 0.000 0.454 61 E N 3.209 123.489 120.200 0.133 0.000 2.238 61 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 61 E C -0.921 175.783 176.600 0.173 0.000 0.887 61 E CA -0.983 55.487 56.400 0.117 0.000 0.769 61 E CB 2.420 32.187 29.700 0.111 0.000 1.187 61 E HN 0.544 nan 8.360 nan 0.000 0.416 62 R N 1.873 122.444 120.500 0.118 0.000 2.438 62 R HA 0.413 4.753 4.340 -0.000 0.000 0.287 62 R C -0.411 175.964 176.300 0.124 0.000 1.077 62 R CA -0.089 56.099 56.100 0.148 0.000 1.034 62 R CB 0.441 30.775 30.300 0.057 0.000 0.993 62 R HN 0.309 nan 8.270 nan 0.000 0.459 63 L N 1.627 122.937 121.223 0.145 0.000 2.410 63 L HA 0.330 4.670 4.340 -0.000 0.000 0.270 63 L C 0.251 177.178 176.870 0.095 0.000 0.983 63 L CA -0.912 53.997 54.840 0.116 0.000 0.822 63 L CB 2.223 44.369 42.059 0.146 0.000 1.285 63 L HN 0.760 nan 8.230 nan 0.000 0.409 64 S N 1.460 117.200 115.700 0.066 0.000 2.589 64 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 64 S C 1.216 175.851 174.600 0.058 0.000 1.342 64 S CA -0.565 57.667 58.200 0.055 0.000 1.005 64 S CB 0.994 64.216 63.200 0.037 0.000 0.909 64 S HN 0.541 nan 8.310 nan 0.000 0.555 65 I N 1.495 122.096 120.570 0.052 0.000 2.208 65 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 65 I C 2.451 178.595 176.117 0.045 0.000 1.097 65 I CA 1.812 63.144 61.300 0.054 0.000 1.363 65 I CB -0.599 37.428 38.000 0.044 0.000 1.051 65 I HN 0.842 nan 8.210 nan 0.000 0.413 66 D N 0.501 120.919 120.400 0.030 0.000 2.149 66 D HA -0.247 4.393 4.640 -0.000 0.000 0.198 66 D C 1.842 178.150 176.300 0.014 0.000 0.990 66 D CA 1.274 55.285 54.000 0.018 0.000 0.839 66 D CB -0.509 40.297 40.800 0.010 0.000 0.948 66 D HN 0.364 nan 8.370 nan 0.000 0.460 67 Q N -0.002 119.809 119.800 0.018 0.000 2.123 67 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 67 Q C 2.392 178.385 176.000 -0.011 0.000 0.966 67 Q CA 0.052 55.858 55.803 0.005 0.000 0.845 67 Q CB -0.470 28.280 28.738 0.021 0.000 0.907 67 Q HN 0.326 nan 8.270 nan 0.000 0.439 68 L N 0.750 121.994 121.223 0.036 0.000 2.042 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 68 L C 2.153 179.027 176.870 0.007 0.000 1.076 68 L CA 1.457 56.333 54.840 0.060 0.000 0.749 68 L CB -0.878 41.266 42.059 0.142 0.000 0.893 68 L HN 0.243 nan 8.230 nan 0.000 0.432 69 L N -0.833 120.428 121.223 0.064 0.000 2.083 69 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 69 L C 2.561 179.489 176.870 0.096 0.000 1.083 69 L CA 1.158 56.087 54.840 0.148 0.000 0.752 69 L CB -0.357 41.756 42.059 0.091 0.000 0.899 69 L HN 0.221 nan 8.230 nan 0.000 0.433 70 I N -0.621 119.937 120.570 -0.021 0.000 2.202 70 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 70 I C 2.581 178.562 176.117 -0.227 0.000 1.091 70 I CA 1.050 62.307 61.300 -0.072 0.000 1.368 70 I CB -0.292 37.669 38.000 -0.064 0.000 1.058 70 I HN 0.229 nan 8.210 nan 0.000 0.410 71 E N 1.004 120.962 120.200 -0.403 0.000 2.106 71 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 71 E C 2.307 178.066 176.600 -1.401 0.000 0.984 71 E CA 1.331 57.228 56.400 -0.838 0.000 0.806 71 E CB -0.334 28.822 29.700 -0.906 0.000 0.750 71 E HN 0.489 nan 8.360 nan 0.000 0.458 72 A N 1.437 123.613 122.820 -1.073 0.000 2.070 72 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 72 A C 1.981 179.144 177.584 -0.702 0.000 1.159 72 A CA 1.262 52.840 52.037 -0.766 0.000 0.656 72 A CB -0.417 18.366 19.000 -0.362 0.000 0.800 72 A HN 0.230 nan 8.150 nan 0.000 0.453 73 E N -0.574 119.396 120.200 -0.384 0.000 2.058 73 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 73 E C 2.004 178.491 176.600 -0.188 0.000 0.997 73 E CA 1.534 57.849 56.400 -0.142 0.000 0.801 73 E CB -0.130 29.589 29.700 0.033 0.000 0.746 73 E HN 0.823 nan 8.360 nan 0.000 0.450 74 E N -0.169 119.870 120.200 -0.269 0.000 2.107 74 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 74 E C 1.744 178.320 176.600 -0.039 0.000 0.982 74 E CA 0.836 57.139 56.400 -0.162 0.000 0.809 74 E CB 0.058 29.644 29.700 -0.189 0.000 0.756 74 E HN 0.300 nan 8.360 nan 0.000 0.459 75 W N 0.156 121.385 121.300 -0.119 0.000 2.358 75 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 75 W C 2.106 178.533 176.519 -0.153 0.000 1.208 75 W CA 0.394 57.661 57.345 -0.129 0.000 1.274 75 W CB -1.202 28.163 29.460 -0.157 0.000 1.138 75 W HN 0.044 nan 8.180 nan 0.000 0.515 76 V N 1.006 120.901 119.914 -0.032 0.000 2.358 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 76 V C 2.589 178.676 176.094 -0.011 0.000 1.047 76 V CA 2.301 64.551 62.300 -0.083 0.000 1.035 76 V CB -1.551 30.127 31.823 -0.241 0.000 0.658 76 V HN 0.128 nan 8.190 nan 0.000 0.452 77 A N -0.379 122.436 122.820 -0.007 0.000 1.978 77 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 77 A C 2.136 179.738 177.584 0.030 0.000 1.170 77 A CA 1.664 53.711 52.037 0.017 0.000 0.636 77 A CB -0.532 18.476 19.000 0.013 0.000 0.810 77 A HN 0.533 nan 8.150 nan 0.000 0.448 78 L N -1.539 119.712 121.223 0.047 0.000 2.478 78 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 78 L C 1.742 178.636 176.870 0.040 0.000 1.140 78 L CA 0.633 55.505 54.840 0.054 0.000 0.842 78 L CB -0.196 41.916 42.059 0.088 0.000 0.953 78 L HN 0.609 nan 8.230 nan 0.000 0.452 79 G N 0.424 109.243 108.800 0.032 0.000 2.141 79 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 79 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 79 G C 0.252 175.158 174.900 0.009 0.000 0.984 79 G CA -0.398 44.714 45.100 0.019 0.000 0.660 79 G HN 0.246 nan 8.290 nan 0.000 0.525 80 I N 2.095 122.671 120.570 0.010 0.000 2.662 80 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 80 I C 0.016 176.114 176.117 -0.032 0.000 1.161 80 I CA -1.262 60.024 61.300 -0.023 0.000 1.415 80 I CB 0.985 38.953 38.000 -0.053 0.000 1.385 80 I HN -0.014 nan 8.210 nan 0.000 0.552 81 P HA -0.003 nan 4.420 nan 0.000 0.221 81 P C 0.042 177.315 177.300 -0.046 0.000 1.150 81 P CA 0.815 63.899 63.100 -0.028 0.000 0.800 81 P CB 0.420 32.111 31.700 -0.014 0.000 0.787 82 A N -0.962 121.810 122.820 -0.081 0.000 2.604 82 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 82 A C -1.412 176.074 177.584 -0.162 0.000 1.067 82 A CA -0.656 51.318 52.037 -0.105 0.000 0.683 82 A CB 0.653 19.586 19.000 -0.112 0.000 1.281 82 A HN -0.039 nan 8.150 nan 0.000 0.407 83 L N 0.669 121.796 121.223 -0.161 0.000 2.330 83 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 83 L C 0.348 177.088 176.870 -0.216 0.000 1.013 83 L CA -0.885 53.825 54.840 -0.216 0.000 0.816 83 L CB 2.058 44.020 42.059 -0.162 0.000 1.287 83 L HN 0.868 nan 8.230 nan 0.000 0.435 84 A N 3.462 126.134 122.820 -0.246 0.000 2.273 84 A HA 0.696 5.016 4.320 -0.000 0.000 0.315 84 A C -0.638 176.730 177.584 -0.360 0.000 1.256 84 A CA -0.475 51.397 52.037 -0.276 0.000 0.851 84 A CB 0.521 19.420 19.000 -0.168 0.000 1.172 84 A HN 0.631 nan 8.150 nan 0.000 0.508 85 L N 2.137 123.077 121.223 -0.472 0.000 2.292 85 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 85 L C -1.165 175.300 176.870 -0.676 0.000 1.065 85 L CA -0.115 54.488 54.840 -0.395 0.000 0.806 85 L CB 0.764 42.672 42.059 -0.252 0.000 1.175 85 L HN 0.652 nan 8.230 nan 0.000 0.431 86 F N 3.869 123.798 119.950 -0.034 0.000 2.610 86 F HA 0.365 4.892 4.527 -0.000 0.000 0.355 86 F C -2.084 173.763 175.800 0.077 0.000 1.140 86 F CA -2.219 55.816 58.000 0.059 0.000 1.037 86 F CB 1.417 40.490 39.000 0.123 0.000 1.287 86 F HN 0.259 nan 8.300 nan 0.000 0.457 87 P HA 0.108 nan 4.420 nan 0.000 0.275 87 P C -0.462 176.873 177.300 0.058 0.000 1.227 87 P CA -0.125 63.039 63.100 0.107 0.000 0.781 87 P CB 1.924 33.690 31.700 0.110 0.000 0.906 88 V N 3.775 123.715 119.914 0.043 0.000 2.284 88 V HA 0.099 4.219 4.120 -0.000 0.000 0.260 88 V C 0.759 176.826 176.094 -0.046 0.000 1.084 88 V CA -0.087 62.196 62.300 -0.028 0.000 0.894 88 V CB -0.218 31.594 31.823 -0.018 0.000 1.119 88 V HN 0.533 nan 8.190 nan 0.000 0.484 89 T N 7.518 122.010 114.554 -0.104 0.000 2.888 89 T HA 0.197 4.547 4.350 -0.000 0.000 0.301 89 T C -2.144 172.528 174.700 -0.047 0.000 1.001 89 T CA -0.542 61.515 62.100 -0.072 0.000 1.147 89 T CB 0.734 69.497 68.868 -0.175 0.000 0.931 89 T HN 0.389 nan 8.240 nan 0.000 0.541 90 P HA 0.056 nan 4.420 nan 0.000 0.266 90 P C 1.080 178.369 177.300 -0.018 0.000 1.195 90 P CA -0.215 62.877 63.100 -0.013 0.000 0.768 90 P CB 0.430 32.132 31.700 0.003 0.000 0.838 91 V N 2.713 122.611 119.914 -0.027 0.000 2.324 91 V HA -0.266 3.853 4.120 -0.000 0.000 0.250 91 V C 1.701 177.785 176.094 -0.017 0.000 1.060 91 V CA 2.019 64.302 62.300 -0.028 0.000 1.042 91 V CB -1.095 30.711 31.823 -0.028 0.000 0.650 91 V HN 0.595 nan 8.190 nan 0.000 0.450 92 E N -0.317 119.878 120.200 -0.009 0.000 2.478 92 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 92 E C 1.789 178.390 176.600 0.001 0.000 1.046 92 E CA 0.557 56.954 56.400 -0.005 0.000 0.870 92 E CB -0.129 29.569 29.700 -0.004 0.000 0.818 92 E HN 0.571 nan 8.360 nan 0.000 0.527 93 K N 0.186 120.592 120.400 0.009 0.000 2.358 93 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 93 K C -0.113 176.513 176.600 0.043 0.000 1.030 93 K CA -0.046 56.256 56.287 0.025 0.000 1.097 93 K CB 0.617 33.146 32.500 0.048 0.000 0.862 93 K HN -0.039 nan 8.250 nan 0.000 0.534 94 K N 1.684 122.096 120.400 0.019 0.000 2.218 94 K HA 0.204 4.524 4.320 -0.000 0.000 0.276 94 K C 0.054 176.648 176.600 -0.010 0.000 1.022 94 K CA -0.204 56.087 56.287 0.008 0.000 0.946 94 K CB 1.417 33.896 32.500 -0.035 0.000 1.000 94 K HN 0.020 nan 8.250 nan 0.000 0.468 95 S N 1.069 116.758 115.700 -0.018 0.000 2.656 95 S HA 0.291 4.761 4.470 -0.000 0.000 0.273 95 S C 0.658 175.240 174.600 -0.029 0.000 1.168 95 S CA -0.992 57.197 58.200 -0.019 0.000 0.817 95 S CB 0.504 63.696 63.200 -0.012 0.000 1.146 95 S HN 0.499 nan 8.310 nan 0.000 0.475 96 L N 0.840 122.068 121.223 0.009 0.000 2.093 96 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 96 L C 1.941 178.846 176.870 0.059 0.000 1.085 96 L CA 1.983 56.856 54.840 0.055 0.000 0.755 96 L CB -0.669 41.437 42.059 0.079 0.000 0.904 96 L HN 0.906 nan 8.230 nan 0.000 0.435 97 D N -0.223 120.197 120.400 0.034 0.000 2.349 97 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 97 D C 1.198 177.513 176.300 0.026 0.000 1.016 97 D CA 0.658 54.683 54.000 0.042 0.000 0.870 97 D CB 0.066 40.893 40.800 0.044 0.000 0.917 97 D HN 0.127 nan 8.370 nan 0.000 0.524 98 A N -0.356 122.463 122.820 -0.001 0.000 2.798 98 A HA -0.186 4.134 4.320 -0.000 0.000 0.282 98 A C 1.890 179.347 177.584 -0.212 0.000 1.464 98 A CA 1.241 53.266 52.037 -0.019 0.000 0.844 98 A CB -2.214 16.816 19.000 0.050 0.000 1.006 98 A HN 0.833 nan 8.150 nan 0.000 0.577 99 A N -0.741 121.920 122.820 -0.266 0.000 2.024 99 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 99 A C 1.690 178.699 177.584 -0.958 0.000 1.164 99 A CA 2.151 53.786 52.037 -0.670 0.000 0.643 99 A CB -0.300 18.488 19.000 -0.353 0.000 0.806 99 A HN 1.030 nan 8.150 nan 0.000 0.451 100 E N 0.408 120.274 120.200 -0.558 0.000 2.265 100 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 100 E C 1.850 177.887 176.600 -0.937 0.000 0.996 100 E CA 1.178 57.267 56.400 -0.519 0.000 0.832 100 E CB -0.457 29.165 29.700 -0.129 0.000 0.756 100 E HN 0.516 nan 8.360 nan 0.000 0.491 101 A N 0.096 122.130 122.820 -1.309 0.000 1.940 101 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 101 A C 1.630 178.854 177.584 -0.599 0.000 1.176 101 A CA 1.720 52.951 52.037 -1.343 0.000 0.631 101 A CB -0.814 17.738 19.000 -0.748 0.000 0.814 101 A HN 0.586 nan 8.150 nan 0.000 0.446 102 Y N -2.159 117.921 120.300 -0.367 0.000 2.636 102 Y HA 0.432 4.982 4.550 -0.000 0.000 0.260 102 Y C 0.192 175.999 175.900 -0.155 0.000 1.177 102 Y CA -1.449 56.510 58.100 -0.236 0.000 1.209 102 Y CB -0.940 37.404 38.460 -0.195 0.000 1.166 102 Y HN 0.144 nan 8.280 nan 0.000 0.531 103 N N 4.475 123.024 118.700 -0.252 0.000 2.452 103 N HA 0.054 4.794 4.740 -0.000 0.000 0.266 103 N C -1.652 173.842 175.510 -0.028 0.000 1.209 103 N CA -2.048 50.928 53.050 -0.124 0.000 0.929 103 N CB 1.200 39.587 38.487 -0.165 0.000 1.063 103 N HN 0.104 nan 8.380 nan 0.000 0.472 104 P HA -0.066 nan 4.420 nan 0.000 0.228 104 P C -0.018 177.293 177.300 0.018 0.000 1.151 104 P CA 1.090 64.205 63.100 0.025 0.000 0.770 104 P CB 0.478 32.195 31.700 0.029 0.000 0.786 105 E N -0.314 119.890 120.200 0.006 0.000 2.499 105 E HA 0.206 4.556 4.350 -0.000 0.000 0.199 105 E C 1.173 177.780 176.600 0.012 0.000 1.016 105 E CA -0.159 56.246 56.400 0.009 0.000 0.933 105 E CB 0.071 29.774 29.700 0.005 0.000 1.050 105 E HN 0.144 nan 8.360 nan 0.000 0.462 106 G N 0.821 109.628 108.800 0.010 0.000 2.636 106 G HA2 0.159 4.119 3.960 -0.000 0.000 0.246 106 G HA3 0.159 4.119 3.960 -0.000 0.000 0.246 106 G C 1.238 176.176 174.900 0.063 0.000 1.216 106 G CA -0.538 44.584 45.100 0.036 0.000 0.854 106 G HN 0.062 nan 8.290 nan 0.000 0.572 107 I N 1.186 121.812 120.570 0.093 0.000 2.151 107 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 107 I C 3.149 179.302 176.117 0.060 0.000 1.080 107 I CA 1.793 63.139 61.300 0.077 0.000 1.339 107 I CB -0.265 37.788 38.000 0.088 0.000 1.039 107 I HN 0.549 nan 8.210 nan 0.000 0.409 108 A N 0.098 122.965 122.820 0.078 0.000 1.883 108 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 108 A C 2.198 179.760 177.584 -0.036 0.000 1.186 108 A CA 1.941 53.976 52.037 -0.003 0.000 0.624 108 A CB -0.639 18.356 19.000 -0.009 0.000 0.822 108 A HN 0.420 nan 8.150 nan 0.000 0.444 109 Q N -0.593 119.222 119.800 0.025 0.000 2.046 109 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 109 Q C 2.278 178.287 176.000 0.016 0.000 0.975 109 Q CA 1.707 57.530 55.803 0.033 0.000 0.836 109 Q CB -0.222 28.555 28.738 0.065 0.000 0.896 109 Q HN 0.647 nan 8.270 nan 0.000 0.428 110 R N -0.261 120.252 120.500 0.021 0.000 2.115 110 R HA 0.031 4.371 4.340 -0.000 0.000 0.230 110 R C 2.133 178.443 176.300 0.017 0.000 1.111 110 R CA 0.976 57.087 56.100 0.019 0.000 0.976 110 R CB -0.276 30.037 30.300 0.022 0.000 0.870 110 R HN 0.241 nan 8.270 nan 0.000 0.445 111 A N 0.370 123.200 122.820 0.016 0.000 1.898 111 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 111 A C 2.117 179.709 177.584 0.013 0.000 1.181 111 A CA 1.652 53.702 52.037 0.021 0.000 0.620 111 A CB -0.650 18.362 19.000 0.021 0.000 0.819 111 A HN 0.207 nan 8.150 nan 0.000 0.442 112 T N -0.113 114.431 114.554 -0.017 0.000 2.684 112 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 112 T C 2.074 176.775 174.700 0.001 0.000 1.036 112 T CA 1.595 63.680 62.100 -0.025 0.000 1.148 112 T CB -0.267 68.562 68.868 -0.064 0.000 0.863 112 T HN 0.489 nan 8.240 nan 0.000 0.436 113 R N 0.906 121.408 120.500 0.003 0.000 2.091 113 R HA -0.030 4.310 4.340 -0.000 0.000 0.238 113 R C 2.818 179.122 176.300 0.006 0.000 1.136 113 R CA 1.390 57.494 56.100 0.006 0.000 0.959 113 R CB -0.546 29.758 30.300 0.007 0.000 0.856 113 R HN 0.382 nan 8.270 nan 0.000 0.437 114 A N 1.133 123.960 122.820 0.012 0.000 1.902 114 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 114 A C 2.200 179.795 177.584 0.019 0.000 1.181 114 A CA 1.136 53.178 52.037 0.007 0.000 0.623 114 A CB -0.457 18.554 19.000 0.018 0.000 0.818 114 A HN 0.167 nan 8.150 nan 0.000 0.443 115 L N -1.071 120.193 121.223 0.068 0.000 2.109 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 115 L C 2.773 179.715 176.870 0.121 0.000 1.086 115 L CA 0.757 55.690 54.840 0.154 0.000 0.760 115 L CB -0.376 41.788 42.059 0.175 0.000 0.910 115 L HN 0.232 nan 8.230 nan 0.000 0.437 116 R N -0.121 120.415 120.500 0.060 0.000 2.096 116 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 116 R C 2.064 178.373 176.300 0.015 0.000 1.127 116 R CA 0.980 57.106 56.100 0.043 0.000 0.968 116 R CB -0.553 29.760 30.300 0.021 0.000 0.861 116 R HN 0.393 nan 8.270 nan 0.000 0.440 117 E N 0.892 121.083 120.200 -0.016 0.000 2.046 117 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 117 E C 1.929 178.459 176.600 -0.116 0.000 0.982 117 E CA 0.987 57.356 56.400 -0.051 0.000 0.800 117 E CB 0.105 29.774 29.700 -0.051 0.000 0.756 117 E HN 0.007 nan 8.360 nan 0.000 0.449 118 R N -0.582 119.797 120.500 -0.201 0.000 2.075 118 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 118 R C 0.232 176.138 176.300 -0.656 0.000 1.114 118 R CA 1.002 56.801 56.100 -0.501 0.000 0.972 118 R CB -0.125 29.745 30.300 -0.717 0.000 0.869 118 R HN 0.014 nan 8.270 nan 0.000 0.437 119 F N 0.123 120.077 119.950 0.006 0.000 2.550 119 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 119 F C -1.884 173.922 175.800 0.010 0.000 1.219 119 F CA -2.665 55.342 58.000 0.011 0.000 1.203 119 F CB 1.896 40.910 39.000 0.023 0.000 1.436 119 F HN -0.031 nan 8.300 nan 0.000 0.541 120 P HA -0.148 nan 4.420 nan 0.000 0.221 120 P C 1.236 178.583 177.300 0.078 0.000 1.145 120 P CA 1.336 64.480 63.100 0.073 0.000 0.795 120 P CB 0.397 32.120 31.700 0.038 0.000 0.775 121 E N -1.186 119.072 120.200 0.097 0.000 2.474 121 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 121 E C 0.567 177.204 176.600 0.060 0.000 1.041 121 E CA -0.131 56.310 56.400 0.068 0.000 0.874 121 E CB -0.235 29.503 29.700 0.063 0.000 0.914 121 E HN 0.214 nan 8.360 nan 0.000 0.498 122 L N 1.258 122.534 121.223 0.087 0.000 2.319 122 L HA 0.333 4.673 4.340 -0.000 0.000 0.280 122 L C 0.442 177.327 176.870 0.025 0.000 1.099 122 L CA -0.140 54.729 54.840 0.049 0.000 0.828 122 L CB 1.135 43.230 42.059 0.059 0.000 1.150 122 L HN -0.069 nan 8.230 nan 0.000 0.442 123 G N 6.320 115.114 108.800 -0.011 0.000 2.378 123 G HA2 0.437 4.397 3.960 -0.000 0.000 0.255 123 G HA3 0.437 4.397 3.960 -0.000 0.000 0.255 123 G C -0.488 174.380 174.900 -0.054 0.000 1.270 123 G CA -0.486 44.593 45.100 -0.035 0.000 0.876 123 G HN 0.514 nan 8.290 nan 0.000 0.521 124 I N 3.082 123.617 120.570 -0.058 0.000 2.389 124 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 124 I C -0.093 175.952 176.117 -0.120 0.000 0.999 124 I CA -0.981 60.269 61.300 -0.083 0.000 1.129 124 I CB 1.472 39.437 38.000 -0.058 0.000 1.288 124 I HN 0.312 nan 8.210 nan 0.000 0.444 125 I N 6.057 126.530 120.570 -0.162 0.000 2.354 125 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 125 I C 0.647 176.624 176.117 -0.234 0.000 1.007 125 I CA -0.403 60.790 61.300 -0.179 0.000 1.167 125 I CB 1.670 39.554 38.000 -0.193 0.000 1.320 125 I HN 0.578 nan 8.210 nan 0.000 0.458 126 T N 0.493 114.912 114.554 -0.226 0.000 2.899 126 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 126 T C -0.410 174.167 174.700 -0.204 0.000 1.004 126 T CA -0.781 61.116 62.100 -0.339 0.000 1.043 126 T CB 1.930 70.422 68.868 -0.627 0.000 1.013 126 T HN 0.404 nan 8.240 nan 0.000 0.518 127 D N 0.770 121.035 120.400 -0.225 0.000 2.274 127 D HA 0.374 5.014 4.640 -0.000 0.000 0.239 127 D C -0.889 175.509 176.300 0.164 0.000 1.104 127 D CA -0.502 53.460 54.000 -0.064 0.000 0.840 127 D CB 0.908 41.618 40.800 -0.149 0.000 1.100 127 D HN 0.392 nan 8.370 nan 0.000 0.477 128 V N 3.364 123.355 119.914 0.128 0.000 2.318 128 V HA 0.799 4.919 4.120 -0.000 0.000 0.271 128 V C 0.068 176.197 176.094 0.057 0.000 1.030 128 V CA -0.171 62.199 62.300 0.117 0.000 0.844 128 V CB 0.103 31.960 31.823 0.058 0.000 1.015 128 V HN 0.800 nan 8.190 nan 0.000 0.460 129 A N 4.428 127.317 122.820 0.116 0.000 2.581 129 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 129 A C -0.417 177.293 177.584 0.211 0.000 1.035 129 A CA -0.527 51.568 52.037 0.096 0.000 0.684 129 A CB 0.962 19.995 19.000 0.056 0.000 1.282 129 A HN 0.570 nan 8.150 nan 0.000 0.417 130 L N 0.891 122.210 121.223 0.161 0.000 2.616 130 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 130 L C 1.778 178.759 176.870 0.185 0.000 1.110 130 L CA 0.672 55.661 54.840 0.250 0.000 0.884 130 L CB -0.140 41.998 42.059 0.133 0.000 1.115 130 L HN 0.959 nan 8.230 nan 0.000 0.481 131 D N 0.873 121.327 120.400 0.090 0.000 2.218 131 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 131 D C -0.920 175.318 176.300 -0.104 0.000 0.976 131 D CA 0.830 54.844 54.000 0.023 0.000 0.853 131 D CB -1.298 39.541 40.800 0.065 0.000 0.939 131 D HN 0.252 nan 8.370 nan 0.000 0.481 132 P HA 0.031 nan 4.420 nan 0.000 0.237 132 P C 0.504 177.334 177.300 -0.783 0.000 1.178 132 P CA 0.684 63.408 63.100 -0.627 0.000 0.766 132 P CB -0.230 30.861 31.700 -1.015 0.000 0.876 133 F N -1.882 118.043 119.950 -0.041 0.000 2.767 133 F HA 0.165 4.692 4.527 -0.000 0.000 0.323 133 F C 1.109 176.835 175.800 -0.122 0.000 1.091 133 F CA -0.165 57.791 58.000 -0.073 0.000 1.192 133 F CB -0.699 38.258 39.000 -0.072 0.000 1.056 133 F HN -0.257 nan 8.300 nan 0.000 0.571 134 T N -2.362 112.152 114.554 -0.067 0.000 2.907 134 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 134 T C 1.327 175.838 174.700 -0.315 0.000 1.004 134 T CA 0.011 61.938 62.100 -0.288 0.000 1.063 134 T CB 1.667 70.171 68.868 -0.607 0.000 0.992 134 T HN 0.197 nan 8.240 nan 0.000 0.483 135 T N -0.473 113.900 114.554 -0.301 0.000 2.881 135 T HA -0.201 4.148 4.350 -0.000 0.000 0.270 135 T C 1.449 176.079 174.700 -0.116 0.000 1.068 135 T CA 1.629 63.637 62.100 -0.153 0.000 1.131 135 T CB -0.832 68.002 68.868 -0.056 0.000 0.871 135 T HN 0.974 nan 8.240 nan 0.000 0.479 136 H N -0.148 118.933 119.070 0.019 0.000 2.539 136 H HA 0.551 5.107 4.556 -0.000 0.000 0.269 136 H C 1.780 177.124 175.328 0.027 0.000 0.980 136 H CA -0.384 55.678 56.048 0.022 0.000 1.152 136 H CB -0.587 29.190 29.762 0.026 0.000 1.407 136 H HN 0.415 nan 8.280 nan 0.000 0.564 137 G N 0.091 108.883 108.800 -0.014 0.000 2.168 137 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 137 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 137 G C 0.210 175.211 174.900 0.168 0.000 0.977 137 G CA 0.379 45.511 45.100 0.054 0.000 0.659 137 G HN 0.484 nan 8.290 nan 0.000 0.533 138 Q N 0.045 120.069 119.800 0.374 0.000 2.312 138 Q HA 0.254 4.594 4.340 -0.000 0.000 0.236 138 Q C 0.742 176.863 176.000 0.203 0.000 0.965 138 Q CA -0.463 55.534 55.803 0.324 0.000 0.894 138 Q CB 0.676 29.575 28.738 0.268 0.000 1.225 138 Q HN 0.282 nan 8.270 nan 0.000 0.478 139 D N 0.089 120.559 120.400 0.117 0.000 2.371 139 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 139 D C 0.505 176.755 176.300 -0.084 0.000 0.986 139 D CA 0.520 54.520 54.000 0.001 0.000 0.899 139 D CB 0.632 41.427 40.800 -0.009 0.000 0.902 139 D HN 0.568 nan 8.370 nan 0.000 0.530 140 G N -0.261 108.478 108.800 -0.102 0.000 2.870 140 G HA2 0.445 4.405 3.960 -0.000 0.000 0.299 140 G HA3 0.445 4.405 3.960 -0.000 0.000 0.299 140 G C -0.888 174.027 174.900 0.025 0.000 1.324 140 G CA -0.551 44.495 45.100 -0.091 0.000 0.808 140 G HN -0.104 nan 8.290 nan 0.000 0.535 141 I N 1.203 121.766 120.570 -0.012 0.000 2.395 141 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 141 I C 0.233 176.320 176.117 -0.049 0.000 1.023 141 I CA -0.290 61.032 61.300 0.037 0.000 1.350 141 I CB 0.901 38.916 38.000 0.026 0.000 1.409 141 I HN 0.205 nan 8.210 nan 0.000 0.507 142 L N 5.404 126.590 121.223 -0.062 0.000 2.350 142 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 142 L C 0.430 177.278 176.870 -0.036 0.000 1.099 142 L CA -0.814 53.944 54.840 -0.137 0.000 0.808 142 L CB 0.994 42.885 42.059 -0.280 0.000 1.149 142 L HN 0.608 nan 8.230 nan 0.000 0.442 143 D N 0.328 120.729 120.400 0.003 0.000 2.447 143 D HA 0.005 4.645 4.640 -0.000 0.000 0.265 143 D C 0.305 176.622 176.300 0.029 0.000 1.250 143 D CA -0.465 53.559 54.000 0.039 0.000 1.046 143 D CB 0.586 41.438 40.800 0.088 0.000 1.095 143 D HN 0.351 nan 8.370 nan 0.000 0.555 144 D N -1.283 119.136 120.400 0.032 0.000 2.348 144 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 144 D C 0.354 176.670 176.300 0.026 0.000 0.970 144 D CA 0.650 54.664 54.000 0.024 0.000 0.889 144 D CB -0.075 40.737 40.800 0.020 0.000 0.912 144 D HN 0.336 nan 8.370 nan 0.000 0.524 145 D N -0.932 119.492 120.400 0.039 0.000 2.349 145 D HA 0.170 4.810 4.640 -0.000 0.000 0.214 145 D C 1.484 177.818 176.300 0.056 0.000 1.063 145 D CA 0.344 54.368 54.000 0.041 0.000 0.847 145 D CB 0.603 41.425 40.800 0.037 0.000 0.933 145 D HN 0.204 nan 8.370 nan 0.000 0.513 146 G N 0.851 109.678 108.800 0.044 0.000 2.141 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 146 G C 0.000 174.931 174.900 0.052 0.000 0.982 146 G CA 0.011 45.120 45.100 0.014 0.000 0.662 146 G HN 0.397 nan 8.290 nan 0.000 0.527 147 Y N 0.984 121.260 120.300 -0.039 0.000 2.308 147 Y HA 0.532 5.082 4.550 -0.000 0.000 0.329 147 Y C 0.605 176.476 175.900 -0.048 0.000 1.111 147 Y CA -0.881 57.207 58.100 -0.021 0.000 1.179 147 Y CB 1.458 39.914 38.460 -0.007 0.000 1.201 147 Y HN 0.167 nan 8.280 nan 0.000 0.483 148 V N 8.449 127.924 119.914 -0.731 0.000 2.397 148 V HA 0.016 4.136 4.120 -0.000 0.000 0.262 148 V C 0.252 175.894 176.094 -0.754 0.000 1.047 148 V CA -0.265 61.649 62.300 -0.643 0.000 1.003 148 V CB -0.605 30.844 31.823 -0.624 0.000 1.037 148 V HN 0.622 nan 8.190 nan 0.000 0.480 149 L N 4.451 125.479 121.223 -0.325 0.000 2.499 149 L HA 0.071 4.411 4.340 -0.000 0.000 0.273 149 L C 1.524 178.312 176.870 -0.138 0.000 1.195 149 L CA 0.271 55.041 54.840 -0.117 0.000 0.882 149 L CB 0.042 42.087 42.059 -0.023 0.000 1.133 149 L HN 0.620 nan 8.230 nan 0.000 0.483 150 N N 1.250 119.920 118.700 -0.050 0.000 2.124 150 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 150 N C 1.160 176.644 175.510 -0.043 0.000 1.045 150 N CA 1.381 54.396 53.050 -0.058 0.000 0.846 150 N CB 0.229 38.720 38.487 0.007 0.000 1.020 150 N HN 0.634 nan 8.380 nan 0.000 0.432 151 D N -0.441 119.952 120.400 -0.012 0.000 2.149 151 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 151 D C 1.999 178.286 176.300 -0.022 0.000 0.972 151 D CA 0.484 54.475 54.000 -0.014 0.000 0.835 151 D CB -0.354 40.445 40.800 -0.002 0.000 0.966 151 D HN 0.087 nan 8.370 nan 0.000 0.476 152 V N 0.781 120.685 119.914 -0.018 0.000 2.407 152 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 152 V C 2.399 178.477 176.094 -0.027 0.000 1.055 152 V CA 1.617 63.906 62.300 -0.018 0.000 1.049 152 V CB -0.429 31.390 31.823 -0.007 0.000 0.662 152 V HN 0.151 nan 8.190 nan 0.000 0.455 153 S N -0.140 115.533 115.700 -0.045 0.000 2.368 153 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 153 S C 1.892 176.464 174.600 -0.047 0.000 1.030 153 S CA 1.524 59.692 58.200 -0.053 0.000 0.999 153 S CB -0.335 62.804 63.200 -0.102 0.000 0.844 153 S HN 0.505 nan 8.310 nan 0.000 0.459 154 I N 2.091 122.631 120.570 -0.049 0.000 2.194 154 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 154 I C 2.021 178.111 176.117 -0.045 0.000 1.093 154 I CA 1.290 62.564 61.300 -0.044 0.000 1.355 154 I CB -0.541 37.438 38.000 -0.036 0.000 1.046 154 I HN 0.205 nan 8.210 nan 0.000 0.413 155 D N 0.426 120.800 120.400 -0.044 0.000 2.123 155 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 155 D C 2.315 178.570 176.300 -0.074 0.000 0.992 155 D CA 1.265 55.230 54.000 -0.058 0.000 0.833 155 D CB -0.300 40.468 40.800 -0.053 0.000 0.954 155 D HN 0.214 nan 8.370 nan 0.000 0.455 156 V N 0.978 120.867 119.914 -0.041 0.000 2.379 156 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 156 V C 2.667 178.750 176.094 -0.017 0.000 1.044 156 V CA 0.901 63.197 62.300 -0.007 0.000 1.036 156 V CB -0.491 31.368 31.823 0.061 0.000 0.664 156 V HN 0.157 nan 8.190 nan 0.000 0.453 157 L N -0.255 120.950 121.223 -0.031 0.000 2.079 157 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 157 L C 2.498 179.321 176.870 -0.078 0.000 1.081 157 L CA 1.099 55.911 54.840 -0.046 0.000 0.752 157 L CB -0.752 41.284 42.059 -0.039 0.000 0.896 157 L HN 0.189 nan 8.230 nan 0.000 0.433 158 V N -0.181 119.686 119.914 -0.078 0.000 2.295 158 V HA -0.286 3.833 4.120 -0.000 0.000 0.246 158 V C 2.649 178.669 176.094 -0.123 0.000 1.049 158 V CA 1.776 64.023 62.300 -0.088 0.000 1.024 158 V CB -0.599 31.179 31.823 -0.075 0.000 0.648 158 V HN 0.415 nan 8.190 nan 0.000 0.447 159 R N -0.452 119.953 120.500 -0.159 0.000 2.081 159 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 159 R C 2.420 178.629 176.300 -0.152 0.000 1.131 159 R CA 1.837 57.802 56.100 -0.226 0.000 0.960 159 R CB -0.358 29.639 30.300 -0.505 0.000 0.856 159 R HN 0.622 nan 8.270 nan 0.000 0.436 160 Q N 0.507 120.229 119.800 -0.129 0.000 2.020 160 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 160 Q C 2.093 177.767 176.000 -0.542 0.000 0.982 160 Q CA 1.771 57.406 55.803 -0.281 0.000 0.838 160 Q CB -0.122 28.471 28.738 -0.241 0.000 0.899 160 Q HN 0.358 nan 8.270 nan 0.000 0.423 161 A N 0.862 123.472 122.820 -0.350 0.000 1.908 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 161 A C 2.093 179.549 177.584 -0.214 0.000 1.181 161 A CA 1.419 53.295 52.037 -0.269 0.000 0.627 161 A CB -0.828 18.099 19.000 -0.121 0.000 0.818 161 A HN 0.476 nan 8.150 nan 0.000 0.445 162 L N 0.381 121.503 121.223 -0.168 0.000 2.083 162 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 162 L C 3.049 179.843 176.870 -0.126 0.000 1.083 162 L CA 1.664 56.429 54.840 -0.125 0.000 0.752 162 L CB -0.503 41.523 42.059 -0.055 0.000 0.899 162 L HN 0.643 nan 8.230 nan 0.000 0.433 163 S N -1.467 114.156 115.700 -0.127 0.000 2.402 163 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 163 S C 1.749 176.364 174.600 0.025 0.000 1.021 163 S CA 1.052 59.222 58.200 -0.050 0.000 0.974 163 S CB -0.715 62.469 63.200 -0.027 0.000 0.800 163 S HN 0.547 nan 8.310 nan 0.000 0.484 164 H N 1.251 120.273 119.070 -0.079 0.000 2.357 164 H HA 0.179 4.735 4.556 -0.000 0.000 0.301 164 H C 2.662 177.908 175.328 -0.136 0.000 1.082 164 H CA 0.744 56.738 56.048 -0.089 0.000 1.342 164 H CB -0.222 29.491 29.762 -0.082 0.000 1.389 164 H HN 0.599 nan 8.280 nan 0.000 0.511 165 A N 1.378 124.129 122.820 -0.115 0.000 1.902 165 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 165 A C 2.070 179.497 177.584 -0.261 0.000 1.181 165 A CA 1.691 53.518 52.037 -0.349 0.000 0.623 165 A CB -0.334 18.131 19.000 -0.892 0.000 0.818 165 A HN 0.442 nan 8.150 nan 0.000 0.443 166 E N -0.279 119.828 120.200 -0.156 0.000 2.110 166 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 166 E C 2.052 178.664 176.600 0.019 0.000 0.988 166 E CA 0.928 57.335 56.400 0.011 0.000 0.804 166 E CB -0.255 29.471 29.700 0.043 0.000 0.745 166 E HN 0.622 nan 8.360 nan 0.000 0.458 167 A N 0.014 122.841 122.820 0.011 0.000 2.209 167 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 167 A C 1.775 179.361 177.584 0.004 0.000 1.158 167 A CA 1.033 53.080 52.037 0.016 0.000 0.742 167 A CB -0.256 18.759 19.000 0.026 0.000 0.790 167 A HN 0.367 nan 8.150 nan 0.000 0.472 168 G N -2.417 106.379 108.800 -0.006 0.000 2.163 168 G HA2 0.156 4.116 3.960 -0.000 0.000 0.213 168 G HA3 0.156 4.116 3.960 -0.000 0.000 0.213 168 G C 0.378 175.267 174.900 -0.019 0.000 0.991 168 G CA 0.104 45.202 45.100 -0.004 0.000 0.653 168 G HN 1.552 nan 8.290 nan 0.000 0.518 169 A N -0.123 122.675 122.820 -0.036 0.000 2.520 169 A HA 0.550 4.870 4.320 -0.000 0.000 0.245 169 A C 1.283 178.841 177.584 -0.045 0.000 1.072 169 A CA 1.364 53.371 52.037 -0.051 0.000 0.761 169 A CB 0.269 19.227 19.000 -0.069 0.000 1.004 169 A HN 0.519 nan 8.150 nan 0.000 0.499 170 Q N 0.838 120.613 119.800 -0.043 0.000 2.311 170 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 170 Q C -0.203 175.767 176.000 -0.051 0.000 0.954 170 Q CA 0.929 56.710 55.803 -0.036 0.000 0.885 170 Q CB 0.159 28.879 28.738 -0.030 0.000 0.963 170 Q HN 0.519 nan 8.270 nan 0.000 0.471 171 V N 0.726 120.599 119.914 -0.069 0.000 2.686 171 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 171 V C -0.754 175.301 176.094 -0.066 0.000 1.065 171 V CA -1.203 61.048 62.300 -0.081 0.000 0.894 171 V CB 1.947 33.694 31.823 -0.126 0.000 1.004 171 V HN 0.010 nan 8.190 nan 0.000 0.424 172 V N 1.332 121.225 119.914 -0.035 0.000 2.513 172 V HA 1.005 5.125 4.120 -0.000 0.000 0.299 172 V C 0.125 176.229 176.094 0.018 0.000 1.035 172 V CA -0.603 61.706 62.300 0.015 0.000 0.889 172 V CB 1.602 33.458 31.823 0.055 0.000 0.988 172 V HN 1.225 nan 8.190 nan 0.000 0.440 173 A N 5.450 128.306 122.820 0.060 0.000 2.586 173 A HA 0.824 5.144 4.320 -0.000 0.000 0.320 173 A C -2.840 174.851 177.584 0.180 0.000 1.281 173 A CA -1.728 50.400 52.037 0.152 0.000 0.775 173 A CB 0.805 19.943 19.000 0.230 0.000 1.122 173 A HN 0.747 nan 8.150 nan 0.000 0.470 174 P HA 0.109 nan 4.420 nan 0.000 0.269 174 P C 0.748 178.030 177.300 -0.031 0.000 1.252 174 P CA 0.271 63.397 63.100 0.043 0.000 0.780 174 P CB 1.054 32.776 31.700 0.035 0.000 0.829 175 S N 1.123 116.629 115.700 -0.324 0.000 2.554 175 S HA 0.001 4.471 4.470 -0.000 0.000 0.226 175 S C 1.068 175.472 174.600 -0.327 0.000 0.980 175 S CA -0.262 57.458 58.200 -0.800 0.000 0.939 175 S CB -0.411 62.005 63.200 -1.306 0.000 0.832 175 S HN 0.402 nan 8.310 nan 0.000 0.486 176 D N 1.159 121.475 120.400 -0.139 0.000 2.234 176 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 176 D C 0.824 177.133 176.300 0.016 0.000 0.962 176 D CA 0.293 54.258 54.000 -0.059 0.000 0.855 176 D CB -0.398 40.361 40.800 -0.069 0.000 0.951 176 D HN 0.243 nan 8.370 nan 0.000 0.500 177 M N -0.155 119.463 119.600 0.030 0.000 2.576 177 M HA -0.154 4.326 4.480 -0.000 0.000 0.200 177 M C -0.498 175.833 176.300 0.051 0.000 0.487 177 M CA 0.653 56.003 55.300 0.083 0.000 0.553 177 M CB -1.611 31.089 32.600 0.167 0.000 2.042 177 M HN 0.217 nan 8.290 nan 0.000 0.758 178 M N 0.139 119.722 119.600 -0.029 0.000 2.235 178 M HA 0.238 4.718 4.480 -0.000 0.000 0.351 178 M C 0.635 176.930 176.300 -0.009 0.000 1.178 178 M CA -0.011 55.258 55.300 -0.052 0.000 1.143 178 M CB 0.394 32.942 32.600 -0.087 0.000 1.530 178 M HN 0.036 nan 8.290 nan 0.000 0.461 179 D N 1.448 121.850 120.400 0.004 0.000 2.414 179 D HA 0.300 4.940 4.640 -0.000 0.000 0.242 179 D C 1.283 177.585 176.300 0.004 0.000 1.129 179 D CA 0.978 54.986 54.000 0.014 0.000 0.885 179 D CB 0.657 41.473 40.800 0.026 0.000 1.198 179 D HN 0.912 nan 8.370 nan 0.000 0.437 180 G N 2.419 111.223 108.800 0.006 0.000 2.168 180 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 180 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 180 G C 1.340 176.237 174.900 -0.005 0.000 0.977 180 G CA 0.774 45.875 45.100 0.002 0.000 0.659 180 G HN 0.578 nan 8.290 nan 0.000 0.533 181 R N 0.555 121.051 120.500 -0.008 0.000 2.148 181 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 181 R C 2.181 178.476 176.300 -0.009 0.000 1.088 181 R CA 1.648 57.740 56.100 -0.013 0.000 0.985 181 R CB -0.528 29.760 30.300 -0.020 0.000 0.880 181 R HN 0.421 nan 8.270 nan 0.000 0.451 182 I N 1.793 122.361 120.570 -0.003 0.000 2.179 182 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 182 I C 2.562 178.676 176.117 -0.005 0.000 1.088 182 I CA 1.672 62.970 61.300 -0.003 0.000 1.357 182 I CB -1.787 36.211 38.000 -0.003 0.000 1.051 182 I HN 0.354 nan 8.210 nan 0.000 0.409 183 G N 0.445 109.242 108.800 -0.005 0.000 2.422 183 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 183 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 183 G C 1.864 176.760 174.900 -0.007 0.000 1.146 183 G CA 0.964 46.061 45.100 -0.004 0.000 0.769 183 G HN 0.494 nan 8.290 nan 0.000 0.547 184 A N 0.731 123.545 122.820 -0.010 0.000 1.902 184 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 184 A C 2.394 179.968 177.584 -0.017 0.000 1.181 184 A CA 1.267 53.295 52.037 -0.015 0.000 0.623 184 A CB -0.346 18.642 19.000 -0.020 0.000 0.818 184 A HN 0.367 nan 8.150 nan 0.000 0.443 185 I N -1.073 119.486 120.570 -0.017 0.000 2.252 185 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 185 I C 2.657 178.769 176.117 -0.007 0.000 1.102 185 I CA 1.595 62.884 61.300 -0.018 0.000 1.385 185 I CB -0.202 37.786 38.000 -0.020 0.000 1.064 185 I HN 0.296 nan 8.210 nan 0.000 0.414 186 R N 1.419 121.917 120.500 -0.004 0.000 2.073 186 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 186 R C 2.109 178.412 176.300 0.006 0.000 1.134 186 R CA 1.897 57.999 56.100 0.003 0.000 0.952 186 R CB -0.576 29.725 30.300 0.001 0.000 0.850 186 R HN 0.401 nan 8.270 nan 0.000 0.433 187 E N -0.586 119.614 120.200 0.000 0.000 2.085 187 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 187 E C 1.705 178.305 176.600 0.001 0.000 0.994 187 E CA 1.405 57.804 56.400 -0.001 0.000 0.801 187 E CB -0.213 29.484 29.700 -0.006 0.000 0.743 187 E HN 0.462 nan 8.360 nan 0.000 0.453 188 A N 0.954 123.773 122.820 -0.000 0.000 1.898 188 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 188 A C 2.217 179.823 177.584 0.038 0.000 1.181 188 A CA 1.094 53.134 52.037 0.004 0.000 0.620 188 A CB -0.635 18.358 19.000 -0.010 0.000 0.819 188 A HN 0.296 nan 8.150 nan 0.000 0.442 189 L N -0.605 120.649 121.223 0.052 0.000 2.046 189 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 189 L C 2.725 179.645 176.870 0.084 0.000 1.077 189 L CA 1.355 56.264 54.840 0.115 0.000 0.747 189 L CB -0.569 41.539 42.059 0.083 0.000 0.896 189 L HN 0.364 nan 8.230 nan 0.000 0.432 190 E N 0.141 120.363 120.200 0.037 0.000 2.051 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 190 E C 2.375 178.968 176.600 -0.012 0.000 0.991 190 E CA 1.778 58.184 56.400 0.011 0.000 0.799 190 E CB -0.283 29.420 29.700 0.005 0.000 0.748 190 E HN 0.544 nan 8.360 nan 0.000 0.449 191 S N 0.469 116.163 115.700 -0.010 0.000 2.447 191 S HA 0.029 4.499 4.470 -0.000 0.000 0.233 191 S C 1.945 176.518 174.600 -0.046 0.000 1.006 191 S CA 0.898 59.083 58.200 -0.025 0.000 0.957 191 S CB 0.049 63.237 63.200 -0.019 0.000 0.773 191 S HN 0.223 nan 8.310 nan 0.000 0.507 192 A N 0.495 123.284 122.820 -0.051 0.000 2.275 192 A HA 0.605 4.925 4.320 -0.000 0.000 0.212 192 A C 1.686 179.088 177.584 -0.303 0.000 1.201 192 A CA 0.422 52.383 52.037 -0.126 0.000 0.843 192 A CB -0.907 18.074 19.000 -0.031 0.000 0.873 192 A HN 1.496 nan 8.150 nan 0.000 0.492 193 G N -0.942 107.731 108.800 -0.212 0.000 2.141 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 193 G C 0.100 174.857 174.900 -0.238 0.000 0.982 193 G CA 0.250 45.222 45.100 -0.213 0.000 0.662 193 G HN 0.640 nan 8.290 nan 0.000 0.527 194 H N 1.448 120.512 119.070 -0.010 0.000 2.768 194 H HA 0.282 4.838 4.556 -0.000 0.000 0.219 194 H C 1.842 177.165 175.328 -0.008 0.000 1.898 194 H CA 0.741 56.784 56.048 -0.008 0.000 1.313 194 H CB -0.194 29.563 29.762 -0.008 0.000 1.701 194 H HN 0.284 nan 8.280 nan 0.000 0.534 195 T N 0.104 114.694 114.554 0.060 0.000 2.759 195 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 195 T C 1.491 176.214 174.700 0.038 0.000 1.042 195 T CA 1.431 63.552 62.100 0.034 0.000 1.140 195 T CB 0.092 68.967 68.868 0.012 0.000 0.864 195 T HN 0.583 nan 8.240 nan 0.000 0.455 196 N N 0.044 118.772 118.700 0.047 0.000 2.203 196 N HA 0.199 4.939 4.740 -0.000 0.000 0.207 196 N C -0.661 174.865 175.510 0.025 0.000 1.130 196 N CA -0.228 52.841 53.050 0.031 0.000 0.861 196 N CB 0.788 39.290 38.487 0.025 0.000 1.005 196 N HN 0.096 nan 8.380 nan 0.000 0.507 197 V N 2.334 122.271 119.914 0.038 0.000 2.450 197 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 197 V C 0.705 176.795 176.094 -0.007 0.000 1.019 197 V CA 0.094 62.398 62.300 0.007 0.000 1.062 197 V CB 0.121 31.938 31.823 -0.009 0.000 0.979 197 V HN 0.229 nan 8.190 nan 0.000 0.477 198 R N 3.359 123.844 120.500 -0.026 0.000 2.539 198 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 198 R C -0.666 175.607 176.300 -0.045 0.000 1.077 198 R CA -0.204 55.873 56.100 -0.039 0.000 1.097 198 R CB 0.939 31.200 30.300 -0.064 0.000 1.018 198 R HN 0.536 nan 8.270 nan 0.000 0.483 199 V N 4.088 123.976 119.914 -0.043 0.000 2.350 199 V HA 0.254 4.374 4.120 -0.000 0.000 0.285 199 V C -0.233 175.823 176.094 -0.062 0.000 1.014 199 V CA -0.509 61.769 62.300 -0.037 0.000 0.831 199 V CB 1.377 33.190 31.823 -0.017 0.000 1.000 199 V HN 0.715 nan 8.190 nan 0.000 0.433 200 M N 5.509 125.060 119.600 -0.081 0.000 2.206 200 M HA 0.617 5.097 4.480 -0.000 0.000 0.353 200 M C 0.292 176.574 176.300 -0.031 0.000 1.242 200 M CA -0.429 54.788 55.300 -0.138 0.000 1.179 200 M CB 0.510 32.952 32.600 -0.265 0.000 1.374 200 M HN 0.720 nan 8.290 nan 0.000 0.427 201 A N 4.446 127.257 122.820 -0.014 0.000 2.454 201 A HA 0.243 4.563 4.320 -0.000 0.000 0.260 201 A C -1.169 176.468 177.584 0.089 0.000 1.106 201 A CA -0.137 51.936 52.037 0.060 0.000 0.780 201 A CB -0.111 18.901 19.000 0.020 0.000 1.044 201 A HN 0.778 nan 8.150 nan 0.000 0.498 202 Y N 3.117 123.414 120.300 -0.005 0.000 2.620 202 Y HA 0.135 4.685 4.550 -0.000 0.000 0.352 202 Y C 1.545 177.438 175.900 -0.012 0.000 1.140 202 Y CA 0.324 58.428 58.100 0.008 0.000 1.529 202 Y CB 0.393 38.860 38.460 0.011 0.000 1.321 202 Y HN 0.742 nan 8.280 nan 0.000 0.501 203 S N 1.939 117.688 115.700 0.081 0.000 2.371 203 S HA 0.127 4.597 4.470 -0.000 0.000 0.219 203 S C 1.055 175.650 174.600 -0.008 0.000 1.040 203 S CA 0.621 58.834 58.200 0.022 0.000 0.958 203 S CB 0.118 63.305 63.200 -0.022 0.000 0.860 203 S HN 0.562 nan 8.310 nan 0.000 0.487 204 A N 1.836 124.648 122.820 -0.014 0.000 2.801 204 A HA 0.522 4.842 4.320 -0.000 0.000 0.344 204 A C -0.234 177.263 177.584 -0.145 0.000 1.322 204 A CA -0.439 51.529 52.037 -0.116 0.000 0.913 204 A CB 0.034 19.035 19.000 0.002 0.000 1.140 204 A HN 0.241 nan 8.150 nan 0.000 0.487 205 K N 2.276 122.572 120.400 -0.173 0.000 2.339 205 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 205 K C -1.531 174.963 176.600 -0.178 0.000 0.986 205 K CA -0.404 55.856 56.287 -0.045 0.000 0.866 205 K CB 0.692 33.245 32.500 0.088 0.000 1.103 205 K HN 0.528 nan 8.250 nan 0.000 0.441 206 Y N 1.284 121.547 120.300 -0.061 0.000 2.335 206 Y HA 0.310 4.860 4.550 -0.000 0.000 0.323 206 Y C 0.668 176.576 175.900 0.014 0.000 1.224 206 Y CA -0.639 57.402 58.100 -0.099 0.000 1.241 206 Y CB 1.621 39.862 38.460 -0.364 0.000 1.235 206 Y HN 0.667 nan 8.280 nan 0.000 0.492 207 A N 2.460 125.365 122.820 0.142 0.000 2.981 207 A HA 0.305 4.625 4.320 -0.000 0.000 0.280 207 A C 0.303 177.911 177.584 0.041 0.000 1.743 207 A CA 0.032 52.113 52.037 0.074 0.000 1.430 207 A CB -0.879 18.127 19.000 0.010 0.000 1.085 207 A HN 0.508 nan 8.150 nan 0.000 0.597 208 S N 0.765 116.409 115.700 -0.094 0.000 2.651 208 S HA 0.597 5.067 4.470 -0.000 0.000 0.291 208 S C 1.106 175.516 174.600 -0.317 0.000 1.141 208 S CA 0.052 58.096 58.200 -0.259 0.000 1.027 208 S CB 1.385 64.269 63.200 -0.526 0.000 1.043 208 S HN 1.063 nan 8.310 nan 0.000 0.530 209 A N 2.498 125.167 122.820 -0.252 0.000 2.275 209 A HA 0.241 4.561 4.320 -0.000 0.000 0.212 209 A C 0.724 178.136 177.584 -0.287 0.000 1.201 209 A CA 0.297 52.181 52.037 -0.255 0.000 0.843 209 A CB -0.504 18.335 19.000 -0.268 0.000 0.873 209 A HN 0.855 nan 8.150 nan 0.000 0.492 210 Y N -1.664 118.489 120.300 -0.246 0.000 2.529 210 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 210 Y C 1.020 176.907 175.900 -0.020 0.000 1.177 210 Y CA 0.535 58.566 58.100 -0.116 0.000 1.305 210 Y CB -0.209 38.215 38.460 -0.060 0.000 1.047 210 Y HN 0.472 nan 8.280 nan 0.000 0.522 211 Y N -1.600 118.781 120.300 0.134 0.000 2.490 211 Y HA 0.207 4.757 4.550 -0.000 0.000 0.281 211 Y C 2.210 178.167 175.900 0.095 0.000 1.174 211 Y CA -0.374 57.769 58.100 0.071 0.000 1.295 211 Y CB -0.948 37.510 38.460 -0.004 0.000 1.062 211 Y HN 0.083 nan 8.280 nan 0.000 0.522 212 G N 1.972 110.883 108.800 0.186 0.000 2.553 212 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 212 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 212 G C -0.463 174.491 174.900 0.089 0.000 1.195 212 G CA 1.033 46.199 45.100 0.110 0.000 0.779 212 G HN 0.286 nan 8.290 nan 0.000 0.577 213 P HA -0.079 nan 4.420 nan 0.000 0.217 213 P C 1.583 178.854 177.300 -0.049 0.000 1.150 213 P CA 0.641 63.745 63.100 0.007 0.000 0.832 213 P CB -0.138 31.576 31.700 0.022 0.000 0.787 214 F N 1.140 121.024 119.950 -0.110 0.000 2.126 214 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 214 F C 2.134 177.823 175.800 -0.184 0.000 1.096 214 F CA 1.552 59.457 58.000 -0.157 0.000 1.255 214 F CB -0.347 38.614 39.000 -0.065 0.000 0.997 214 F HN -0.274 nan 8.300 nan 0.000 0.479 215 R N 0.298 120.858 120.500 0.100 0.000 2.120 215 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 215 R C 1.817 178.016 176.300 -0.169 0.000 1.123 215 R CA 1.498 57.591 56.100 -0.012 0.000 0.975 215 R CB -0.595 29.758 30.300 0.088 0.000 0.866 215 R HN 0.374 nan 8.270 nan 0.000 0.446 216 D N 0.813 121.108 120.400 -0.175 0.000 2.084 216 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 216 D C 1.920 178.006 176.300 -0.357 0.000 0.985 216 D CA 1.537 55.409 54.000 -0.213 0.000 0.826 216 D CB -0.358 40.343 40.800 -0.167 0.000 0.978 216 D HN 0.217 nan 8.370 nan 0.000 0.456 217 A N 1.027 123.508 122.820 -0.564 0.000 1.908 217 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 217 A C 2.434 179.518 177.584 -0.833 0.000 1.181 217 A CA 2.389 53.877 52.037 -0.915 0.000 0.627 217 A CB -0.770 17.185 19.000 -1.743 0.000 0.818 217 A HN 0.261 nan 8.150 nan 0.000 0.445 218 V N -3.886 115.561 119.914 -0.779 0.000 3.406 218 V HA 0.481 4.601 4.120 -0.000 0.000 0.263 218 V C 1.472 177.385 176.094 -0.303 0.000 1.172 218 V CA 0.943 62.948 62.300 -0.490 0.000 1.140 218 V CB -0.824 30.671 31.823 -0.547 0.000 0.784 218 V HN 1.673 nan 8.190 nan 0.000 0.467 219 G N 1.280 109.912 108.800 -0.281 0.000 2.137 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 219 G C 0.770 175.584 174.900 -0.143 0.000 1.002 219 G CA 0.955 45.945 45.100 -0.183 0.000 0.702 219 G HN 1.332 nan 8.290 nan 0.000 0.515 220 S N -1.339 114.277 115.700 -0.140 0.000 2.524 220 S HA 0.546 5.016 4.470 -0.000 0.000 0.216 220 S C 2.452 177.027 174.600 -0.042 0.000 0.987 220 S CA 1.049 59.200 58.200 -0.081 0.000 0.909 220 S CB 0.360 63.530 63.200 -0.050 0.000 0.781 220 S HN 1.622 nan 8.310 nan 0.000 0.521 221 A N 2.982 125.770 122.820 -0.053 0.000 1.883 221 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 221 A C 2.527 180.100 177.584 -0.019 0.000 1.186 221 A CA 2.159 54.180 52.037 -0.027 0.000 0.624 221 A CB -1.422 17.553 19.000 -0.042 0.000 0.822 221 A HN 0.836 nan 8.150 nan 0.000 0.444 222 S N 0.557 116.236 115.700 -0.033 0.000 2.382 222 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 222 S C 1.574 176.168 174.600 -0.010 0.000 1.027 222 S CA 1.627 59.813 58.200 -0.023 0.000 0.991 222 S CB -0.806 62.374 63.200 -0.032 0.000 0.823 222 S HN 0.651 nan 8.310 nan 0.000 0.469 223 N N 1.530 120.222 118.700 -0.014 0.000 2.171 223 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 223 N C 1.619 177.148 175.510 0.033 0.000 1.021 223 N CA 0.999 54.048 53.050 -0.001 0.000 0.854 223 N CB -0.418 38.052 38.487 -0.028 0.000 0.994 223 N HN 0.280 nan 8.380 nan 0.000 0.426 224 L N 0.196 121.441 121.223 0.036 0.000 2.093 224 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 224 L C 1.355 178.254 176.870 0.049 0.000 1.085 224 L CA 1.376 56.252 54.840 0.061 0.000 0.755 224 L CB -0.981 41.116 42.059 0.063 0.000 0.904 224 L HN 0.314 nan 8.230 nan 0.000 0.435 225 G N -0.140 108.678 108.800 0.030 0.000 2.622 225 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.307 225 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.307 225 G C 0.957 175.871 174.900 0.024 0.000 1.226 225 G CA 0.661 45.774 45.100 0.023 0.000 0.997 225 G HN 0.381 nan 8.290 nan 0.000 0.551 226 K N 1.782 122.197 120.400 0.024 0.000 2.417 226 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 226 K C 1.483 178.099 176.600 0.026 0.000 1.023 226 K CA 0.309 56.608 56.287 0.021 0.000 1.122 226 K CB 0.212 32.721 32.500 0.015 0.000 0.850 226 K HN 0.674 nan 8.250 nan 0.000 0.521 227 G N 1.871 110.694 108.800 0.037 0.000 2.614 227 G HA2 0.033 3.993 3.960 -0.000 0.000 0.239 227 G HA3 0.033 3.993 3.960 -0.000 0.000 0.239 227 G C -0.232 174.691 174.900 0.038 0.000 1.240 227 G CA -0.373 44.754 45.100 0.044 0.000 0.842 227 G HN 0.397 nan 8.290 nan 0.000 0.584 228 N N -1.847 116.871 118.700 0.030 0.000 2.577 228 N HA 0.511 5.251 4.740 -0.000 0.000 0.285 228 N C -0.394 175.091 175.510 -0.042 0.000 1.309 228 N CA -1.045 52.006 53.050 0.001 0.000 0.798 228 N CB 1.900 40.385 38.487 -0.004 0.000 1.463 228 N HN 0.347 nan 8.380 nan 0.000 0.518 229 K N -0.627 119.679 120.400 -0.157 0.000 2.676 229 K HA 0.362 4.682 4.320 -0.000 0.000 0.205 229 K C 0.228 176.544 176.600 -0.473 0.000 1.084 229 K CA -0.269 55.717 56.287 -0.501 0.000 1.057 229 K CB 0.932 32.998 32.500 -0.723 0.000 0.791 229 K HN 0.581 nan 8.250 nan 0.000 0.484 230 A N 1.274 123.991 122.820 -0.172 0.000 2.121 230 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 230 A C 2.103 179.676 177.584 -0.018 0.000 1.154 230 A CA 1.809 53.799 52.037 -0.078 0.000 0.679 230 A CB -0.654 18.340 19.000 -0.010 0.000 0.795 230 A HN 0.380 nan 8.150 nan 0.000 0.458 231 T N -3.897 110.681 114.554 0.039 0.000 3.148 231 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 231 T C 1.080 175.938 174.700 0.263 0.000 1.134 231 T CA 1.052 63.273 62.100 0.202 0.000 1.051 231 T CB -0.423 68.672 68.868 0.377 0.000 0.959 231 T HN 0.786 nan 8.240 nan 0.000 0.525 232 Y N -0.852 119.462 120.300 0.024 0.000 2.844 232 Y HA 0.499 5.049 4.550 -0.000 0.000 0.256 232 Y C 0.717 176.609 175.900 -0.012 0.000 1.134 232 Y CA -1.138 56.960 58.100 -0.004 0.000 1.209 232 Y CB 0.012 38.446 38.460 -0.043 0.000 1.418 232 Y HN 0.063 nan 8.280 nan 0.000 0.459 233 Q N 2.030 121.680 119.800 -0.250 0.000 2.394 233 Q HA 0.323 4.663 4.340 -0.000 0.000 0.248 233 Q C -0.548 175.392 176.000 -0.101 0.000 0.992 233 Q CA -0.136 55.577 55.803 -0.150 0.000 0.888 233 Q CB 1.157 29.790 28.738 -0.175 0.000 1.257 233 Q HN 0.321 nan 8.270 nan 0.000 0.462 234 M N 1.371 120.879 119.600 -0.153 0.000 2.242 234 M HA 0.038 4.518 4.480 -0.000 0.000 0.344 234 M C 0.041 176.378 176.300 0.061 0.000 1.140 234 M CA -0.353 54.853 55.300 -0.156 0.000 1.160 234 M CB 0.475 32.741 32.600 -0.557 0.000 1.491 234 M HN 0.514 nan 8.290 nan 0.000 0.459 235 D N 3.389 123.863 120.400 0.124 0.000 2.401 235 D HA 0.073 4.713 4.640 -0.000 0.000 0.254 235 D C -1.803 174.739 176.300 0.403 0.000 1.192 235 D CA -1.620 52.502 54.000 0.203 0.000 0.885 235 D CB 1.103 41.987 40.800 0.140 0.000 1.147 235 D HN 0.224 nan 8.370 nan 0.000 0.478 236 P HA -0.150 nan 4.420 nan 0.000 0.218 236 P C 0.776 178.207 177.300 0.218 0.000 1.146 236 P CA 1.396 64.698 63.100 0.337 0.000 0.820 236 P CB 0.164 32.002 31.700 0.231 0.000 0.778 237 A N -1.812 121.120 122.820 0.186 0.000 2.119 237 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 237 A C 0.816 178.497 177.584 0.162 0.000 1.153 237 A CA 0.872 52.986 52.037 0.129 0.000 0.692 237 A CB -0.755 18.303 19.000 0.097 0.000 0.799 237 A HN 0.190 nan 8.150 nan 0.000 0.458 238 N N -0.815 118.043 118.700 0.263 0.000 2.419 238 N HA 0.374 5.114 4.740 -0.000 0.000 0.277 238 N C 0.404 176.106 175.510 0.320 0.000 1.006 238 N CA 0.194 53.395 53.050 0.252 0.000 0.923 238 N CB 1.717 40.335 38.487 0.218 0.000 1.140 238 N HN 0.124 nan 8.380 nan 0.000 0.488 239 S N 1.382 117.219 115.700 0.229 0.000 2.748 239 S HA 0.031 4.500 4.470 -0.000 0.000 0.241 239 S C 0.817 175.538 174.600 0.202 0.000 1.064 239 S CA 0.250 58.586 58.200 0.227 0.000 0.892 239 S CB 0.007 63.301 63.200 0.156 0.000 0.810 239 S HN 0.395 nan 8.310 nan 0.000 0.555 240 D N 1.874 122.378 120.400 0.173 0.000 2.133 240 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 240 D C 1.782 178.240 176.300 0.262 0.000 0.997 240 D CA 1.242 55.353 54.000 0.185 0.000 0.840 240 D CB -0.436 40.471 40.800 0.178 0.000 0.947 240 D HN 0.637 nan 8.370 nan 0.000 0.452 241 E N 0.171 120.517 120.200 0.243 0.000 2.209 241 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 241 E C 1.888 178.610 176.600 0.203 0.000 0.993 241 E CA 0.945 57.486 56.400 0.234 0.000 0.819 241 E CB 0.025 29.810 29.700 0.141 0.000 0.745 241 E HN 0.216 nan 8.360 nan 0.000 0.477 242 A N 0.698 123.629 122.820 0.186 0.000 1.969 242 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 242 A C 2.110 179.787 177.584 0.155 0.000 1.169 242 A CA 0.828 52.954 52.037 0.148 0.000 0.635 242 A CB -0.444 18.688 19.000 0.218 0.000 0.810 242 A HN 0.277 nan 8.150 nan 0.000 0.445 243 L N -1.331 120.003 121.223 0.184 0.000 2.093 243 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 243 L C 2.572 179.510 176.870 0.113 0.000 1.085 243 L CA 1.182 56.157 54.840 0.224 0.000 0.755 243 L CB -0.832 41.293 42.059 0.110 0.000 0.904 243 L HN 0.479 nan 8.230 nan 0.000 0.435 244 H N -0.198 118.962 119.070 0.150 0.000 2.389 244 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 244 H C 2.173 177.521 175.328 0.034 0.000 1.081 244 H CA 1.019 57.127 56.048 0.098 0.000 1.345 244 H CB 0.198 30.006 29.762 0.076 0.000 1.393 244 H HN 0.347 nan 8.280 nan 0.000 0.520 245 E N 0.662 120.935 120.200 0.121 0.000 2.051 245 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 245 E C 2.553 179.119 176.600 -0.057 0.000 0.991 245 E CA 0.614 57.031 56.400 0.029 0.000 0.799 245 E CB -0.261 29.442 29.700 0.005 0.000 0.748 245 E HN 0.199 nan 8.360 nan 0.000 0.449 246 V N 1.607 121.440 119.914 -0.134 0.000 2.358 246 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 246 V C 2.470 178.248 176.094 -0.526 0.000 1.047 246 V CA 1.714 63.802 62.300 -0.354 0.000 1.035 246 V CB -0.858 30.663 31.823 -0.503 0.000 0.658 246 V HN 0.246 nan 8.190 nan 0.000 0.452 247 A N 0.077 122.609 122.820 -0.480 0.000 1.908 247 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 247 A C 2.424 179.940 177.584 -0.114 0.000 1.181 247 A CA 2.261 54.134 52.037 -0.273 0.000 0.627 247 A CB -0.785 18.265 19.000 0.082 0.000 0.818 247 A HN 0.579 nan 8.150 nan 0.000 0.445 248 A N -0.133 122.654 122.820 -0.055 0.000 1.898 248 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 248 A C 1.766 179.325 177.584 -0.042 0.000 1.181 248 A CA 1.869 53.896 52.037 -0.016 0.000 0.620 248 A CB -0.556 18.453 19.000 0.014 0.000 0.819 248 A HN 0.450 nan 8.150 nan 0.000 0.442 249 D N -0.020 120.335 120.400 -0.074 0.000 2.144 249 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 249 D C 1.929 178.186 176.300 -0.071 0.000 0.978 249 D CA 0.824 54.786 54.000 -0.063 0.000 0.833 249 D CB -0.284 40.478 40.800 -0.064 0.000 0.961 249 D HN 0.449 nan 8.370 nan 0.000 0.470 250 L N 0.616 121.769 121.223 -0.117 0.000 2.027 250 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 250 L C 2.517 179.366 176.870 -0.035 0.000 1.074 250 L CA 1.137 55.926 54.840 -0.085 0.000 0.745 250 L CB -0.434 41.549 42.059 -0.127 0.000 0.898 250 L HN -0.026 nan 8.230 nan 0.000 0.433 251 A N -0.132 122.672 122.820 -0.027 0.000 1.940 251 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 251 A C 2.059 179.642 177.584 -0.001 0.000 1.176 251 A CA 1.712 53.749 52.037 -0.000 0.000 0.631 251 A CB -0.450 18.557 19.000 0.012 0.000 0.814 251 A HN 0.483 nan 8.150 nan 0.000 0.446 252 E N -1.834 118.361 120.200 -0.009 0.000 2.511 252 E HA 0.244 4.594 4.350 -0.000 0.000 0.196 252 E C 1.038 177.635 176.600 -0.006 0.000 1.066 252 E CA 0.314 56.711 56.400 -0.006 0.000 0.871 252 E CB -0.062 29.634 29.700 -0.007 0.000 0.863 252 E HN 0.767 nan 8.360 nan 0.000 0.520 253 G N 0.720 109.515 108.800 -0.008 0.000 2.168 253 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 253 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 253 G C 0.323 175.218 174.900 -0.009 0.000 0.997 253 G CA -0.233 44.864 45.100 -0.005 0.000 0.658 253 G HN 0.413 nan 8.290 nan 0.000 0.513 254 A N 0.345 123.154 122.820 -0.017 0.000 2.498 254 A HA 0.493 4.813 4.320 -0.000 0.000 0.239 254 A C 1.177 178.751 177.584 -0.016 0.000 1.068 254 A CA 0.978 53.003 52.037 -0.021 0.000 0.766 254 A CB 0.277 19.259 19.000 -0.029 0.000 1.003 254 A HN 0.254 nan 8.150 nan 0.000 0.497 255 D N 1.054 121.442 120.400 -0.021 0.000 2.305 255 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 255 D C 0.065 176.367 176.300 0.003 0.000 0.974 255 D CA 1.239 55.233 54.000 -0.010 0.000 0.871 255 D CB 0.140 40.927 40.800 -0.022 0.000 0.947 255 D HN 0.629 nan 8.370 nan 0.000 0.516 256 M N 0.439 120.025 119.600 -0.023 0.000 2.421 256 M HA 0.251 4.731 4.480 -0.000 0.000 0.287 256 M C -1.060 175.243 176.300 0.004 0.000 1.183 256 M CA -0.893 54.419 55.300 0.020 0.000 0.916 256 M CB 3.639 36.132 32.600 -0.178 0.000 1.701 256 M HN -0.305 nan 8.290 nan 0.000 0.470 257 V N 0.068 120.033 119.914 0.086 0.000 2.769 257 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 257 V C -0.902 175.239 176.094 0.078 0.000 1.061 257 V CA -0.648 61.671 62.300 0.032 0.000 0.931 257 V CB 2.145 33.954 31.823 -0.022 0.000 1.010 257 V HN 1.040 nan 8.190 nan 0.000 0.433 258 M N 3.548 123.153 119.600 0.008 0.000 2.464 258 M HA 0.755 5.235 4.480 -0.000 0.000 0.308 258 M C -1.466 174.842 176.300 0.014 0.000 1.127 258 M CA -0.490 54.802 55.300 -0.013 0.000 0.913 258 M CB 2.311 34.780 32.600 -0.218 0.000 1.689 258 M HN 0.715 nan 8.290 nan 0.000 0.445 262 G N -0.725 108.270 108.800 0.325 0.000 2.598 262 G HA2 0.079 4.039 3.960 -0.000 0.000 0.225 262 G HA3 0.079 4.039 3.960 -0.000 0.000 0.225 262 G C 1.140 176.357 174.900 0.528 0.000 1.631 262 G CA 0.756 46.111 45.100 0.425 0.000 0.821 262 G HN 0.530 nan 8.290 nan 0.000 0.610 263 M N 1.334 121.200 119.600 0.444 0.000 2.082 263 M HA -0.053 4.427 4.480 -0.000 0.000 0.258 263 M C -0.642 175.644 176.300 -0.023 0.000 1.069 263 M CA 1.828 57.190 55.300 0.103 0.000 1.102 263 M CB -0.726 31.881 32.600 0.011 0.000 1.336 263 M HN 0.107 nan 8.290 nan 0.000 0.404 264 P HA -0.080 nan 4.420 nan 0.000 0.239 264 P C -0.448 176.400 177.300 -0.753 0.000 1.184 264 P CA 1.244 64.102 63.100 -0.402 0.000 0.760 264 P CB -0.239 31.169 31.700 -0.486 0.000 0.884 265 Y N -2.313 117.962 120.300 -0.041 0.000 2.721 265 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 265 Y C 1.581 177.506 175.900 0.042 0.000 1.136 265 Y CA -0.308 57.766 58.100 -0.044 0.000 1.142 265 Y CB -0.384 38.035 38.460 -0.068 0.000 1.212 265 Y HN -0.211 nan 8.280 nan 0.000 0.565 266 L N 0.585 121.867 121.223 0.097 0.000 2.131 266 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 266 L C 2.121 179.039 176.870 0.079 0.000 1.092 266 L CA 1.680 56.583 54.840 0.105 0.000 0.759 266 L CB -0.237 41.834 42.059 0.020 0.000 0.903 266 L HN 0.432 nan 8.230 nan 0.000 0.435 267 D N 0.470 120.896 120.400 0.042 0.000 2.144 267 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 267 D C 2.018 178.374 176.300 0.094 0.000 0.984 267 D CA 1.199 55.225 54.000 0.044 0.000 0.834 267 D CB -0.196 40.613 40.800 0.014 0.000 0.955 267 D HN 0.252 nan 8.370 nan 0.000 0.465 268 I N 1.140 121.799 120.570 0.149 0.000 2.252 268 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 268 I C 2.803 179.027 176.117 0.179 0.000 1.102 268 I CA 0.388 61.810 61.300 0.202 0.000 1.385 268 I CB -1.103 37.084 38.000 0.312 0.000 1.064 268 I HN -0.036 nan 8.210 nan 0.000 0.414 269 V N 1.322 121.340 119.914 0.173 0.000 2.282 269 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 269 V C 2.800 178.958 176.094 0.107 0.000 1.057 269 V CA 2.161 64.546 62.300 0.141 0.000 1.032 269 V CB -0.866 31.050 31.823 0.155 0.000 0.645 269 V HN 0.325 nan 8.190 nan 0.000 0.447 270 R N 0.395 120.948 120.500 0.088 0.000 2.073 270 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 270 R C 2.403 178.738 176.300 0.058 0.000 1.134 270 R CA 1.719 57.853 56.100 0.057 0.000 0.952 270 R CB -0.456 29.865 30.300 0.035 0.000 0.850 270 R HN 0.455 nan 8.270 nan 0.000 0.433 271 R N -0.665 119.879 120.500 0.074 0.000 2.075 271 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 271 R C 2.234 178.590 176.300 0.094 0.000 1.126 271 R CA 1.494 57.634 56.100 0.066 0.000 0.963 271 R CB -0.405 29.945 30.300 0.083 0.000 0.858 271 R HN 0.095 nan 8.270 nan 0.000 0.435 272 V N 1.562 121.573 119.914 0.161 0.000 2.358 272 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 272 V C 2.312 178.551 176.094 0.242 0.000 1.047 272 V CA 1.755 64.219 62.300 0.273 0.000 1.035 272 V CB -0.390 31.572 31.823 0.231 0.000 0.658 272 V HN 0.182 nan 8.190 nan 0.000 0.452 273 K N 0.780 121.260 120.400 0.133 0.000 2.026 273 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 273 K C 1.722 178.355 176.600 0.055 0.000 1.048 273 K CA 1.925 58.265 56.287 0.089 0.000 0.929 273 K CB -0.748 31.779 32.500 0.046 0.000 0.713 273 K HN 0.426 nan 8.250 nan 0.000 0.439 274 D N 0.105 120.519 120.400 0.023 0.000 2.117 274 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 274 D C 1.832 178.082 176.300 -0.084 0.000 0.987 274 D CA 1.211 55.199 54.000 -0.020 0.000 0.829 274 D CB -0.107 40.679 40.800 -0.022 0.000 0.961 274 D HN 0.358 nan 8.370 nan 0.000 0.460 275 E N -0.547 119.555 120.200 -0.163 0.000 2.051 275 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 275 E C 1.526 177.808 176.600 -0.530 0.000 0.979 275 E CA 0.958 57.087 56.400 -0.451 0.000 0.803 275 E CB -0.187 29.049 29.700 -0.774 0.000 0.761 275 E HN 0.241 nan 8.360 nan 0.000 0.451 276 F N -0.050 119.904 119.950 0.005 0.000 2.678 276 F HA 0.368 4.895 4.527 -0.000 0.000 0.291 276 F C 0.483 176.289 175.800 0.010 0.000 1.123 276 F CA 0.118 58.122 58.000 0.008 0.000 1.395 276 F CB 0.145 39.152 39.000 0.012 0.000 1.121 276 F HN -0.202 nan 8.300 nan 0.000 0.592 277 R N 0.197 120.783 120.500 0.142 0.000 3.322 277 R HA -0.149 4.191 4.340 -0.000 0.000 0.253 277 R C -0.284 176.076 176.300 0.100 0.000 0.987 277 R CA 0.344 56.496 56.100 0.087 0.000 0.666 277 R CB -2.057 28.271 30.300 0.047 0.000 1.072 277 R HN 0.265 nan 8.270 nan 0.000 0.447 278 A N 0.392 123.288 122.820 0.126 0.000 2.350 278 A HA 0.748 5.068 4.320 -0.000 0.000 0.318 278 A C -2.486 175.145 177.584 0.080 0.000 1.132 278 A CA -1.886 50.211 52.037 0.101 0.000 0.811 278 A CB 1.028 20.092 19.000 0.107 0.000 1.313 278 A HN -0.082 nan 8.150 nan 0.000 0.454 279 P HA 0.207 nan 4.420 nan 0.000 0.265 279 P C -0.685 176.713 177.300 0.162 0.000 1.222 279 P CA 0.751 63.925 63.100 0.124 0.000 0.767 279 P CB 0.422 32.272 31.700 0.250 0.000 0.801 280 T N 4.643 119.160 114.554 -0.062 0.000 2.792 280 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 280 T C -0.436 174.073 174.700 -0.319 0.000 0.990 280 T CA -0.118 61.960 62.100 -0.037 0.000 0.960 280 T CB 0.288 69.144 68.868 -0.021 0.000 0.939 280 T HN 0.023 nan 8.240 nan 0.000 0.439 281 F N 1.528 121.430 119.950 -0.080 0.000 2.575 281 F HA 0.809 5.336 4.527 -0.000 0.000 0.330 281 F C 0.028 175.737 175.800 -0.152 0.000 1.056 281 F CA -1.068 56.849 58.000 -0.138 0.000 0.964 281 F CB 1.767 40.657 39.000 -0.183 0.000 1.258 281 F HN 0.277 nan 8.300 nan 0.000 0.484 282 V N 1.893 121.756 119.914 -0.085 0.000 2.932 282 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 282 V C -2.117 173.823 176.094 -0.256 0.000 1.147 282 V CA -0.670 61.529 62.300 -0.167 0.000 0.951 282 V CB 1.999 33.666 31.823 -0.259 0.000 1.031 282 V HN 0.582 nan 8.190 nan 0.000 0.426 283 Y N 4.832 124.994 120.300 -0.231 0.000 2.385 283 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 283 Y C 0.352 176.171 175.900 -0.136 0.000 0.965 283 Y CA -0.248 57.740 58.100 -0.188 0.000 1.180 283 Y CB 1.491 39.899 38.460 -0.086 0.000 1.139 283 Y HN 0.728 nan 8.280 nan 0.000 0.502 284 Q N 6.612 126.465 119.800 0.088 0.000 2.402 284 Q HA 0.396 4.736 4.340 -0.000 0.000 0.238 284 Q C -0.457 175.842 176.000 0.499 0.000 1.126 284 Q CA -0.539 55.430 55.803 0.277 0.000 0.904 284 Q CB 0.250 29.162 28.738 0.289 0.000 1.357 284 Q HN 0.674 nan 8.270 nan 0.000 0.491 285 V N 1.327 121.513 119.914 0.453 0.000 3.385 285 V HA 0.163 4.283 4.120 -0.000 0.000 0.301 285 V C 1.412 177.814 176.094 0.513 0.000 1.082 285 V CA 0.473 63.034 62.300 0.435 0.000 1.085 285 V CB 1.114 33.094 31.823 0.262 0.000 1.152 285 V HN 0.900 nan 8.190 nan 0.000 0.465 286 S N 1.249 117.211 115.700 0.436 0.000 2.374 286 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 286 S C 1.893 176.650 174.600 0.262 0.000 1.037 286 S CA 1.582 59.894 58.200 0.187 0.000 1.024 286 S CB -1.507 61.757 63.200 0.106 0.000 0.861 286 S HN 1.586 nan 8.310 nan 0.000 0.456 287 G N 1.318 110.304 108.800 0.310 0.000 2.408 287 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 287 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 287 G C 1.376 176.498 174.900 0.369 0.000 1.150 287 G CA 0.707 46.009 45.100 0.338 0.000 0.776 287 G HN 0.669 nan 8.290 nan 0.000 0.542 288 E N -0.667 119.748 120.200 0.358 0.000 2.072 288 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 288 E C 2.053 178.956 176.600 0.504 0.000 0.985 288 E CA 0.951 57.581 56.400 0.383 0.000 0.801 288 E CB -0.278 29.629 29.700 0.344 0.000 0.750 288 E HN 0.565 nan 8.360 nan 0.000 0.452 289 Y N 1.452 121.926 120.300 0.290 0.000 2.114 289 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 289 Y C 2.282 178.262 175.900 0.133 0.000 1.143 289 Y CA 1.654 59.819 58.100 0.108 0.000 1.135 289 Y CB -0.406 37.998 38.460 -0.094 0.000 0.980 289 Y HN -0.004 nan 8.280 nan 0.000 0.499 290 A N 1.397 124.329 122.820 0.187 0.000 1.908 290 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 290 A C 2.381 179.992 177.584 0.046 0.000 1.181 290 A CA 2.358 54.439 52.037 0.074 0.000 0.627 290 A CB -1.099 17.979 19.000 0.130 0.000 0.818 290 A HN 0.745 nan 8.150 nan 0.000 0.445 291 M N -1.986 117.690 119.600 0.126 0.000 2.175 291 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 291 M C 1.924 178.238 176.300 0.022 0.000 1.063 291 M CA 2.242 57.588 55.300 0.076 0.000 1.119 291 M CB -0.919 31.738 32.600 0.096 0.000 1.377 291 M HN 0.396 nan 8.290 nan 0.000 0.415 292 H N 0.357 119.484 119.070 0.095 0.000 2.326 292 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 292 H C 2.063 177.418 175.328 0.045 0.000 1.081 292 H CA 2.425 58.539 56.048 0.110 0.000 1.334 292 H CB -0.209 29.700 29.762 0.245 0.000 1.385 292 H HN 0.344 nan 8.280 nan 0.000 0.504 293 M N 0.215 119.853 119.600 0.064 0.000 2.229 293 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 293 M C 2.319 178.576 176.300 -0.072 0.000 1.063 293 M CA 1.439 56.705 55.300 -0.056 0.000 1.114 293 M CB -0.471 31.928 32.600 -0.336 0.000 1.387 293 M HN 0.312 nan 8.290 nan 0.000 0.420 294 G N -0.824 107.927 108.800 -0.082 0.000 2.421 294 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 294 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 294 G C 1.543 176.299 174.900 -0.240 0.000 1.171 294 G CA 0.966 45.981 45.100 -0.140 0.000 0.775 294 G HN 0.625 nan 8.290 nan 0.000 0.543 295 A N 0.573 123.314 122.820 -0.131 0.000 1.898 295 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 295 A C 2.407 179.928 177.584 -0.105 0.000 1.181 295 A CA 1.190 53.169 52.037 -0.096 0.000 0.620 295 A CB -0.319 18.755 19.000 0.123 0.000 0.819 295 A HN 0.377 nan 8.150 nan 0.000 0.442 296 I N 0.342 120.886 120.570 -0.044 0.000 2.179 296 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 296 I C 2.855 178.923 176.117 -0.082 0.000 1.088 296 I CA 1.855 63.139 61.300 -0.026 0.000 1.357 296 I CB -0.435 37.575 38.000 0.016 0.000 1.051 296 I HN 0.640 nan 8.210 nan 0.000 0.409 297 Q N 0.469 120.197 119.800 -0.120 0.000 2.291 297 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 297 Q C 1.307 177.174 176.000 -0.221 0.000 0.970 297 Q CA 1.295 57.019 55.803 -0.132 0.000 0.876 297 Q CB -0.287 28.387 28.738 -0.107 0.000 0.935 297 Q HN 0.425 nan 8.270 nan 0.000 0.455 298 N N 0.476 118.932 118.700 -0.407 0.000 2.463 298 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 298 N C 0.764 176.031 175.510 -0.405 0.000 1.078 298 N CA 1.070 53.736 53.050 -0.640 0.000 0.902 298 N CB 0.699 38.226 38.487 -1.599 0.000 0.970 298 N HN 0.546 nan 8.380 nan 0.000 0.451 299 G N -0.393 108.292 108.800 -0.192 0.000 2.143 299 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 299 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 299 G C 0.538 175.552 174.900 0.190 0.000 0.991 299 G CA 0.273 45.378 45.100 0.009 0.000 0.689 299 G HN 0.272 nan 8.290 nan 0.000 0.522 300 W N -0.317 120.980 121.300 -0.004 0.000 2.576 300 W HA 0.528 5.188 4.660 -0.000 0.000 0.270 300 W C 1.303 177.814 176.519 -0.013 0.000 1.255 300 W CA 0.204 57.543 57.345 -0.010 0.000 1.314 300 W CB -0.170 29.281 29.460 -0.015 0.000 1.101 300 W HN 0.220 nan 8.180 nan 0.000 0.595 301 L N -0.352 120.992 121.223 0.202 0.000 2.401 301 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 301 L C 0.257 177.167 176.870 0.066 0.000 0.991 301 L CA -1.147 53.760 54.840 0.112 0.000 0.818 301 L CB 1.513 43.631 42.059 0.098 0.000 1.321 301 L HN -0.348 nan 8.230 nan 0.000 0.413 302 A N 1.327 124.173 122.820 0.044 0.000 2.386 302 A HA 0.183 4.503 4.320 -0.000 0.000 0.248 302 A C 1.080 178.666 177.584 0.004 0.000 1.082 302 A CA -0.179 51.871 52.037 0.022 0.000 0.789 302 A CB 0.324 19.333 19.000 0.014 0.000 1.025 302 A HN 0.903 nan 8.150 nan 0.000 0.490 303 E N 1.050 121.245 120.200 -0.008 0.000 2.187 303 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 303 E C 2.204 178.765 176.600 -0.066 0.000 1.004 303 E CA 1.878 58.257 56.400 -0.034 0.000 0.813 303 E CB -0.233 29.456 29.700 -0.019 0.000 0.736 303 E HN 0.905 nan 8.360 nan 0.000 0.468 304 S N 0.562 116.236 115.700 -0.043 0.000 2.465 304 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 304 S C 2.072 176.631 174.600 -0.069 0.000 1.000 304 S CA 1.010 59.180 58.200 -0.050 0.000 0.964 304 S CB -0.341 62.842 63.200 -0.029 0.000 0.763 304 S HN 0.128 nan 8.310 nan 0.000 0.512 305 V N 1.532 121.411 119.914 -0.058 0.000 2.720 305 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 305 V C 2.021 178.022 176.094 -0.155 0.000 1.082 305 V CA 1.467 63.740 62.300 -0.044 0.000 1.101 305 V CB -0.592 31.266 31.823 0.058 0.000 0.693 305 V HN 0.610 nan 8.190 nan 0.000 0.479 306 I N -0.692 119.709 120.570 -0.282 0.000 2.142 306 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 306 I C 2.360 178.302 176.117 -0.293 0.000 1.078 306 I CA 1.822 62.815 61.300 -0.512 0.000 1.343 306 I CB -0.506 37.079 38.000 -0.691 0.000 1.046 306 I HN 0.368 nan 8.210 nan 0.000 0.405 307 L N 0.978 122.094 121.223 -0.179 0.000 2.042 307 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 307 L C 2.443 179.255 176.870 -0.097 0.000 1.076 307 L CA 1.944 56.722 54.840 -0.104 0.000 0.749 307 L CB -0.743 41.275 42.059 -0.069 0.000 0.893 307 L HN 0.272 nan 8.230 nan 0.000 0.432 308 E N -0.804 119.334 120.200 -0.103 0.000 2.085 308 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 308 E C 2.216 178.736 176.600 -0.133 0.000 0.994 308 E CA 1.536 57.880 56.400 -0.093 0.000 0.801 308 E CB -0.154 29.506 29.700 -0.067 0.000 0.743 308 E HN 0.739 nan 8.360 nan 0.000 0.453 309 S N 0.316 115.916 115.700 -0.166 0.000 2.382 309 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 309 S C 2.069 176.491 174.600 -0.296 0.000 1.027 309 S CA 1.019 59.072 58.200 -0.244 0.000 0.991 309 S CB -0.483 62.531 63.200 -0.310 0.000 0.823 309 S HN 0.315 nan 8.310 nan 0.000 0.469 310 L N 0.927 122.090 121.223 -0.100 0.000 2.131 310 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 310 L C 2.960 179.855 176.870 0.041 0.000 1.087 310 L CA 1.368 56.267 54.840 0.098 0.000 0.767 310 L CB -1.171 40.953 42.059 0.109 0.000 0.917 310 L HN 0.341 nan 8.230 nan 0.000 0.441 311 T N 0.257 114.785 114.554 -0.042 0.000 2.759 311 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 311 T C 2.045 176.698 174.700 -0.080 0.000 1.042 311 T CA 1.331 63.404 62.100 -0.044 0.000 1.140 311 T CB -0.230 68.606 68.868 -0.054 0.000 0.864 311 T HN 0.447 nan 8.240 nan 0.000 0.455 312 A N 1.111 123.819 122.820 -0.186 0.000 1.908 312 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 312 A C 1.922 179.387 177.584 -0.198 0.000 1.181 312 A CA 1.467 53.357 52.037 -0.244 0.000 0.627 312 A CB -0.990 17.781 19.000 -0.381 0.000 0.818 312 A HN 0.463 nan 8.150 nan 0.000 0.445 313 F N 0.414 120.351 119.950 -0.021 0.000 2.134 313 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 313 F C 2.343 178.117 175.800 -0.043 0.000 1.097 313 F CA 1.495 59.481 58.000 -0.024 0.000 1.264 313 F CB -0.307 38.678 39.000 -0.024 0.000 1.001 313 F HN 0.067 nan 8.300 nan 0.000 0.479 314 K N 0.226 120.702 120.400 0.126 0.000 2.026 314 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 314 K C 2.212 178.820 176.600 0.014 0.000 1.048 314 K CA 1.046 57.358 56.287 0.042 0.000 0.929 314 K CB -0.727 31.783 32.500 0.017 0.000 0.713 314 K HN 0.219 nan 8.250 nan 0.000 0.439 315 R N 0.747 121.246 120.500 -0.001 0.000 2.096 315 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 315 R C 1.933 178.229 176.300 -0.007 0.000 1.127 315 R CA 1.414 57.504 56.100 -0.016 0.000 0.968 315 R CB -0.135 30.142 30.300 -0.038 0.000 0.861 315 R HN 0.164 nan 8.270 nan 0.000 0.440 316 A N -0.793 122.034 122.820 0.011 0.000 2.168 316 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 316 A C 1.400 179.007 177.584 0.038 0.000 1.152 316 A CA 1.160 53.214 52.037 0.029 0.000 0.716 316 A CB 0.002 19.038 19.000 0.060 0.000 0.794 316 A HN 0.601 nan 8.150 nan 0.000 0.465 317 G N -2.756 106.061 108.800 0.028 0.000 2.205 317 G HA2 0.222 4.182 3.960 -0.000 0.000 0.180 317 G HA3 0.222 4.182 3.960 -0.000 0.000 0.180 317 G C 0.306 175.192 174.900 -0.023 0.000 1.004 317 G CA 0.008 45.113 45.100 0.007 0.000 0.670 317 G HN 1.396 nan 8.290 nan 0.000 0.496 318 A N 0.422 123.231 122.820 -0.018 0.000 2.440 318 A HA 0.566 4.886 4.320 -0.000 0.000 0.251 318 A C 1.056 178.512 177.584 -0.213 0.000 1.089 318 A CA 0.683 52.649 52.037 -0.119 0.000 0.779 318 A CB 0.338 19.291 19.000 -0.078 0.000 1.022 318 A HN 0.175 nan 8.150 nan 0.000 0.492 319 D N 1.361 121.506 120.400 -0.424 0.000 2.289 319 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 319 D C 0.843 176.796 176.300 -0.578 0.000 0.966 319 D CA 1.582 55.288 54.000 -0.490 0.000 0.868 319 D CB 0.483 40.928 40.800 -0.591 0.000 0.943 319 D HN 0.712 nan 8.370 nan 0.000 0.514 320 G N 0.125 108.449 108.800 -0.794 0.000 2.698 320 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 320 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 320 G C -1.576 173.197 174.900 -0.211 0.000 1.437 320 G CA -0.634 44.237 45.100 -0.381 0.000 0.852 320 G HN -0.013 nan 8.290 nan 0.000 0.499 321 I N 0.584 121.074 120.570 -0.134 0.000 2.478 321 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 321 I C -0.903 175.045 176.117 -0.282 0.000 1.042 321 I CA -0.686 60.456 61.300 -0.264 0.000 1.067 321 I CB 2.188 40.039 38.000 -0.249 0.000 1.233 321 I HN 0.143 nan 8.210 nan 0.000 0.431 322 L N 5.556 126.515 121.223 -0.440 0.000 2.278 322 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 322 L C 0.354 176.840 176.870 -0.640 0.000 1.072 322 L CA 0.388 54.821 54.840 -0.679 0.000 0.819 322 L CB 0.921 42.261 42.059 -1.199 0.000 1.176 322 L HN 0.597 nan 8.230 nan 0.000 0.435 323 T N 1.434 115.689 114.554 -0.498 0.000 3.032 323 T HA 0.359 4.709 4.350 -0.000 0.000 0.312 323 T C 0.571 175.054 174.700 -0.362 0.000 1.078 323 T CA -0.378 61.547 62.100 -0.291 0.000 1.028 323 T CB 0.482 69.352 68.868 0.003 0.000 1.091 323 T HN 0.384 nan 8.240 nan 0.000 0.457 324 Y N 2.944 123.154 120.300 -0.150 0.000 2.574 324 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 324 Y C 1.306 177.051 175.900 -0.257 0.000 1.142 324 Y CA 0.400 58.273 58.100 -0.378 0.000 1.314 324 Y CB -0.278 37.672 38.460 -0.849 0.000 0.991 324 Y HN 0.636 nan 8.280 nan 0.000 0.555 325 F N -0.804 119.268 119.950 0.203 0.000 2.773 325 F HA 0.199 4.726 4.527 -0.000 0.000 0.304 325 F C 2.081 177.917 175.800 0.060 0.000 1.129 325 F CA -0.135 57.991 58.000 0.211 0.000 1.378 325 F CB -0.721 38.405 39.000 0.209 0.000 1.095 325 F HN 0.032 nan 8.300 nan 0.000 0.565 326 A N 0.242 123.115 122.820 0.088 0.000 1.908 326 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 326 A C 2.430 180.023 177.584 0.015 0.000 1.181 326 A CA 1.916 53.947 52.037 -0.012 0.000 0.627 326 A CB -0.557 18.340 19.000 -0.171 0.000 0.818 326 A HN 0.342 nan 8.150 nan 0.000 0.445 327 K N -0.761 119.651 120.400 0.019 0.000 2.026 327 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 327 K C 2.370 179.057 176.600 0.144 0.000 1.048 327 K CA 1.785 58.136 56.287 0.107 0.000 0.929 327 K CB -0.218 32.407 32.500 0.208 0.000 0.713 327 K HN 0.624 nan 8.250 nan 0.000 0.439 328 Q N -0.180 119.732 119.800 0.186 0.000 2.124 328 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 328 Q C 1.823 177.888 176.000 0.109 0.000 0.977 328 Q CA 1.480 57.385 55.803 0.170 0.000 0.850 328 Q CB -0.128 28.753 28.738 0.237 0.000 0.901 328 Q HN 0.428 nan 8.270 nan 0.000 0.429 329 A N 0.653 123.539 122.820 0.110 0.000 1.902 329 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 329 A C 2.280 179.891 177.584 0.045 0.000 1.181 329 A CA 1.633 53.704 52.037 0.056 0.000 0.623 329 A CB -1.027 18.009 19.000 0.061 0.000 0.818 329 A HN 0.548 nan 8.150 nan 0.000 0.443 330 A N -0.243 122.609 122.820 0.053 0.000 1.933 330 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 330 A C 1.913 179.527 177.584 0.050 0.000 1.175 330 A CA 1.702 53.766 52.037 0.045 0.000 0.628 330 A CB -0.532 18.497 19.000 0.048 0.000 0.814 330 A HN 0.646 nan 8.150 nan 0.000 0.444 331 E N -0.873 119.366 120.200 0.065 0.000 2.051 331 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 331 E C 2.276 178.902 176.600 0.042 0.000 0.991 331 E CA 1.430 57.865 56.400 0.059 0.000 0.799 331 E CB -0.170 29.575 29.700 0.074 0.000 0.748 331 E HN 0.793 nan 8.360 nan 0.000 0.449 332 Q N 0.597 120.419 119.800 0.037 0.000 2.124 332 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 332 Q C 2.182 178.192 176.000 0.017 0.000 0.977 332 Q CA 0.979 56.795 55.803 0.022 0.000 0.850 332 Q CB 0.038 28.781 28.738 0.010 0.000 0.901 332 Q HN 0.270 nan 8.270 nan 0.000 0.429 333 L N 0.112 121.346 121.223 0.018 0.000 2.141 333 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 333 L C 2.744 179.624 176.870 0.017 0.000 1.094 333 L CA 0.850 55.699 54.840 0.015 0.000 0.763 333 L CB -0.404 41.663 42.059 0.014 0.000 0.908 333 L HN 0.207 nan 8.230 nan 0.000 0.437 334 R N 0.786 121.300 120.500 0.023 0.000 2.092 334 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 334 R C 0.775 177.088 176.300 0.021 0.000 1.119 334 R CA 0.465 56.578 56.100 0.023 0.000 0.970 334 R CB 0.114 30.431 30.300 0.029 0.000 0.864 334 R HN 0.256 nan 8.270 nan 0.000 0.440 335 R N 0.035 120.547 120.500 0.021 0.000 2.537 335 R HA 0.178 4.518 4.340 -0.000 0.000 0.280 335 R C -0.037 176.272 176.300 0.015 0.000 1.058 335 R CA 0.686 56.797 56.100 0.018 0.000 1.057 335 R CB 0.969 31.280 30.300 0.018 0.000 0.973 335 R HN 0.391 nan 8.270 nan 0.000 0.438 336 G N 0.000 108.809 108.800 0.014 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