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 2c18_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 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 T N 4.566 118.701 114.554 -0.699 0.000 2.786 4 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 4 T C -2.268 171.825 174.700 -1.013 0.000 0.992 4 T CA -1.907 59.790 62.100 -0.671 0.000 0.954 4 T CB 1.850 70.539 68.868 -0.299 0.000 0.934 4 T HN 0.354 nan 8.240 nan 0.000 0.440 5 P HA 0.123 nan 4.420 nan 0.000 0.225 5 P C 1.019 178.177 177.300 -0.237 0.000 1.148 5 P CA 1.109 63.912 63.100 -0.495 0.000 0.779 5 P CB -0.181 31.439 31.700 -0.132 0.000 0.780 6 A N -1.075 121.612 122.820 -0.222 0.000 2.826 6 A HA -0.280 4.040 4.320 -0.000 0.000 0.274 6 A C 0.696 178.240 177.584 -0.068 0.000 1.443 6 A CA 0.894 52.856 52.037 -0.124 0.000 0.833 6 A CB -2.730 16.207 19.000 -0.105 0.000 1.023 6 A HN 0.345 nan 8.150 nan 0.000 0.600 7 N N -2.061 116.607 118.700 -0.053 0.000 2.714 7 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 7 N C 0.004 175.521 175.510 0.012 0.000 1.117 7 N CA 1.771 54.810 53.050 -0.017 0.000 0.719 7 N CB -1.123 37.348 38.487 -0.027 0.000 1.081 7 N HN 0.943 nan 8.380 nan 0.000 0.557 8 R N 0.520 121.036 120.500 0.025 0.000 2.537 8 R HA 0.493 4.833 4.340 -0.000 0.000 0.280 8 R C 0.420 176.781 176.300 0.100 0.000 1.058 8 R CA 0.608 56.746 56.100 0.062 0.000 1.057 8 R CB 0.752 31.094 30.300 0.070 0.000 0.973 8 R HN 0.265 nan 8.270 nan 0.000 0.438 9 A N 2.953 125.860 122.820 0.146 0.000 2.459 9 A HA 0.215 4.535 4.320 -0.000 0.000 0.296 9 A C -1.448 176.268 177.584 0.219 0.000 1.039 9 A CA -0.766 51.381 52.037 0.183 0.000 0.698 9 A CB 0.802 19.912 19.000 0.183 0.000 1.261 9 A HN 0.735 nan 8.150 nan 0.000 0.405 10 Y N 4.636 124.970 120.300 0.057 0.000 2.702 10 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 10 Y C -0.974 174.882 175.900 -0.073 0.000 1.235 10 Y CA -0.140 57.957 58.100 -0.005 0.000 1.492 10 Y CB 0.886 39.338 38.460 -0.013 0.000 1.308 10 Y HN 0.554 nan 8.280 nan 0.000 0.589 11 P HA -0.020 nan 4.420 nan 0.000 0.255 11 P C 0.442 177.419 177.300 -0.538 0.000 1.248 11 P CA 0.733 63.168 63.100 -1.107 0.000 0.807 11 P CB 0.092 31.087 31.700 -1.174 0.000 1.150 12 Y N 1.021 121.223 120.300 -0.163 0.000 2.181 12 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 12 Y C 1.334 177.213 175.900 -0.035 0.000 1.146 12 Y CA 1.081 59.134 58.100 -0.079 0.000 1.164 12 Y CB -1.439 36.992 38.460 -0.048 0.000 0.982 12 Y HN -0.138 nan 8.280 nan 0.000 0.515 13 T N 2.859 117.498 114.554 0.142 0.000 2.733 13 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 13 T C -0.205 174.565 174.700 0.117 0.000 0.956 13 T CA -0.625 61.543 62.100 0.114 0.000 0.987 13 T CB 0.424 69.366 68.868 0.123 0.000 0.920 13 T HN 0.065 nan 8.240 nan 0.000 0.470 14 R N 3.359 123.915 120.500 0.092 0.000 2.422 14 R HA 0.346 4.686 4.340 -0.000 0.000 0.307 14 R C 0.811 177.154 176.300 0.071 0.000 1.004 14 R CA -0.491 55.678 56.100 0.115 0.000 0.882 14 R CB 1.055 31.408 30.300 0.089 0.000 1.164 14 R HN 0.573 nan 8.270 nan 0.000 0.489 15 L N 1.971 123.234 121.223 0.066 0.000 2.456 15 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 15 L C 1.991 178.869 176.870 0.014 0.000 1.148 15 L CA 1.093 55.954 54.840 0.035 0.000 0.825 15 L CB -0.174 41.903 42.059 0.029 0.000 0.937 15 L HN 0.441 nan 8.230 nan 0.000 0.450 16 R N -0.123 120.389 120.500 0.019 0.000 2.237 16 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 16 R C 2.273 178.569 176.300 -0.006 0.000 1.080 16 R CA 0.570 56.672 56.100 0.003 0.000 0.995 16 R CB -0.109 30.198 30.300 0.012 0.000 0.875 16 R HN 0.414 nan 8.270 nan 0.000 0.462 17 R N 0.491 120.993 120.500 0.003 0.000 2.083 17 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 17 R C 1.690 177.964 176.300 -0.043 0.000 1.137 17 R CA 1.286 57.383 56.100 -0.006 0.000 0.951 17 R CB -0.398 29.908 30.300 0.009 0.000 0.851 17 R HN 0.213 nan 8.270 nan 0.000 0.434 18 N N 0.920 119.589 118.700 -0.052 0.000 2.289 18 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 18 N C 1.498 176.929 175.510 -0.132 0.000 1.016 18 N CA 1.047 54.035 53.050 -0.102 0.000 0.872 18 N CB -0.112 38.331 38.487 -0.074 0.000 0.973 18 N HN 0.294 nan 8.380 nan 0.000 0.433 19 R N 0.211 120.660 120.500 -0.086 0.000 2.299 19 R HA 0.100 4.440 4.340 -0.000 0.000 0.197 19 R C 1.812 178.065 176.300 -0.079 0.000 0.971 19 R CA 0.071 56.123 56.100 -0.080 0.000 1.030 19 R CB 0.077 30.348 30.300 -0.049 0.000 0.932 19 R HN 0.033 nan 8.270 nan 0.000 0.477 20 R N 1.400 121.852 120.500 -0.079 0.000 2.096 20 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 20 R C -0.162 176.110 176.300 -0.046 0.000 1.127 20 R CA 1.468 57.541 56.100 -0.046 0.000 0.968 20 R CB 0.087 30.374 30.300 -0.021 0.000 0.861 20 R HN 0.074 nan 8.270 nan 0.000 0.440 21 D N -1.494 118.837 120.400 -0.115 0.000 2.601 21 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 21 D C -0.325 175.887 176.300 -0.147 0.000 1.106 21 D CA -0.413 53.544 54.000 -0.072 0.000 0.873 21 D CB 1.693 42.518 40.800 0.041 0.000 1.515 21 D HN -0.053 nan 8.370 nan 0.000 0.468 22 D N 0.485 120.867 120.400 -0.030 0.000 2.133 22 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 22 D C 1.922 178.195 176.300 -0.045 0.000 0.997 22 D CA 1.517 55.504 54.000 -0.023 0.000 0.840 22 D CB -0.078 40.744 40.800 0.037 0.000 0.947 22 D HN 0.463 nan 8.370 nan 0.000 0.452 23 F N 0.650 120.601 119.950 0.002 0.000 2.171 23 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 23 F C 2.323 178.125 175.800 0.003 0.000 1.090 23 F CA 1.629 59.630 58.000 0.003 0.000 1.293 23 F CB -1.162 37.840 39.000 0.003 0.000 1.013 23 F HN 0.025 nan 8.300 nan 0.000 0.486 24 S N 0.569 115.452 115.700 -1.363 0.000 2.414 24 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 24 S C 1.997 176.369 174.600 -0.380 0.000 1.022 24 S CA 0.400 58.036 58.200 -0.941 0.000 0.958 24 S CB -0.689 61.895 63.200 -1.027 0.000 0.797 24 S HN 0.488 nan 8.310 nan 0.000 0.493 25 R N 1.363 121.682 120.500 -0.301 0.000 2.091 25 R HA 0.012 4.352 4.340 -0.000 0.000 0.238 25 R C 2.751 178.991 176.300 -0.100 0.000 1.136 25 R CA 1.680 57.688 56.100 -0.154 0.000 0.959 25 R CB -0.322 29.910 30.300 -0.114 0.000 0.856 25 R HN 0.458 nan 8.270 nan 0.000 0.437 26 R N 0.542 120.993 120.500 -0.082 0.000 2.073 26 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 26 R C 2.426 178.717 176.300 -0.015 0.000 1.134 26 R CA 1.243 57.327 56.100 -0.025 0.000 0.952 26 R CB -0.450 29.860 30.300 0.016 0.000 0.850 26 R HN 0.191 nan 8.270 nan 0.000 0.433 27 L N 0.550 121.763 121.223 -0.017 0.000 2.042 27 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 27 L C 2.350 179.214 176.870 -0.010 0.000 1.076 27 L CA 1.278 56.123 54.840 0.008 0.000 0.749 27 L CB -0.484 41.595 42.059 0.034 0.000 0.893 27 L HN 0.208 nan 8.230 nan 0.000 0.432 28 V N -2.838 117.054 119.914 -0.037 0.000 3.608 28 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 28 V C 1.363 177.443 176.094 -0.025 0.000 1.245 28 V CA -0.276 62.007 62.300 -0.028 0.000 1.138 28 V CB -0.641 31.159 31.823 -0.038 0.000 0.841 28 V HN 0.287 nan 8.190 nan 0.000 0.451 29 R N 1.500 121.983 120.500 -0.029 0.000 2.494 29 R HA -0.067 4.273 4.340 -0.000 0.000 0.291 29 R C 0.998 177.287 176.300 -0.017 0.000 0.953 29 R CA 0.857 56.942 56.100 -0.026 0.000 1.098 29 R CB 0.191 30.477 30.300 -0.024 0.000 0.911 29 R HN 0.605 nan 8.270 nan 0.000 0.407 30 E N 2.442 122.630 120.200 -0.019 0.000 2.299 30 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 30 E C -0.186 176.406 176.600 -0.014 0.000 0.998 30 E CA 0.513 56.904 56.400 -0.015 0.000 0.851 30 E CB 0.261 29.951 29.700 -0.017 0.000 0.795 30 E HN 0.569 nan 8.360 nan 0.000 0.492 31 N N -0.024 118.666 118.700 -0.017 0.000 2.331 31 N HA 0.255 4.995 4.740 -0.000 0.000 0.280 31 N C -1.278 174.222 175.510 -0.015 0.000 1.155 31 N CA -0.359 52.681 53.050 -0.016 0.000 0.822 31 N CB 2.898 41.374 38.487 -0.019 0.000 1.619 31 N HN -0.136 nan 8.380 nan 0.000 0.476 32 V N -1.100 118.807 119.914 -0.012 0.000 2.876 32 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 32 V C -0.659 175.431 176.094 -0.008 0.000 1.085 32 V CA -0.984 61.310 62.300 -0.010 0.000 0.945 32 V CB 1.993 33.813 31.823 -0.006 0.000 1.017 32 V HN 0.531 nan 8.190 nan 0.000 0.428 33 L N 3.826 125.046 121.223 -0.006 0.000 2.307 33 L HA 0.894 5.234 4.340 -0.000 0.000 0.282 33 L C 0.394 177.264 176.870 -0.000 0.000 1.051 33 L CA 0.889 55.728 54.840 -0.000 0.000 0.804 33 L CB 1.622 43.684 42.059 0.004 0.000 1.197 33 L HN 1.256 nan 8.230 nan 0.000 0.431 34 T N 0.939 115.493 114.554 -0.001 0.000 2.907 34 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 34 T C 0.697 175.397 174.700 0.001 0.000 1.066 34 T CA -0.084 62.017 62.100 0.001 0.000 1.012 34 T CB 1.208 70.076 68.868 0.000 0.000 1.184 34 T HN 0.416 nan 8.240 nan 0.000 0.522 35 V N 0.910 120.826 119.914 0.004 0.000 2.720 35 V HA -0.065 4.054 4.120 -0.000 0.000 0.256 35 V C 1.710 177.802 176.094 -0.003 0.000 1.082 35 V CA 2.155 64.457 62.300 0.003 0.000 1.101 35 V CB -1.050 30.779 31.823 0.011 0.000 0.693 35 V HN 0.894 nan 8.190 nan 0.000 0.479 36 D N 0.348 120.747 120.400 -0.002 0.000 2.311 36 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 36 D C 1.490 177.785 176.300 -0.008 0.000 0.972 36 D CA 1.289 55.288 54.000 -0.002 0.000 0.887 36 D CB -0.195 40.604 40.800 -0.001 0.000 0.915 36 D HN 0.558 nan 8.370 nan 0.000 0.497 37 D N -0.240 120.149 120.400 -0.018 0.000 2.339 37 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 37 D C 0.511 176.789 176.300 -0.038 0.000 1.050 37 D CA 0.070 54.048 54.000 -0.037 0.000 0.856 37 D CB 0.777 41.556 40.800 -0.035 0.000 0.922 37 D HN 0.225 nan 8.370 nan 0.000 0.518 38 L N 1.111 122.313 121.223 -0.035 0.000 2.295 38 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 38 L C -0.102 176.708 176.870 -0.099 0.000 1.035 38 L CA -0.579 54.223 54.840 -0.064 0.000 0.806 38 L CB 2.025 44.053 42.059 -0.051 0.000 1.214 38 L HN -0.324 nan 8.230 nan 0.000 0.426 39 I N 3.844 124.319 120.570 -0.158 0.000 2.436 39 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 39 I C -0.809 175.115 176.117 -0.322 0.000 1.010 39 I CA -0.656 60.511 61.300 -0.221 0.000 1.098 39 I CB 2.354 40.221 38.000 -0.222 0.000 1.266 39 I HN 0.348 nan 8.210 nan 0.000 0.434 40 L N 9.754 130.757 121.223 -0.367 0.000 2.257 40 L HA 0.587 4.927 4.340 -0.000 0.000 0.290 40 L C -2.527 174.064 176.870 -0.466 0.000 1.044 40 L CA -1.762 52.791 54.840 -0.477 0.000 0.810 40 L CB 0.695 42.355 42.059 -0.664 0.000 1.193 40 L HN 0.245 nan 8.230 nan 0.000 0.425 41 P HA 0.308 nan 4.420 nan 0.000 0.279 41 P C -1.367 175.745 177.300 -0.313 0.000 1.239 41 P CA -0.232 62.697 63.100 -0.284 0.000 0.789 41 P CB 1.314 32.839 31.700 -0.292 0.000 0.933 42 V N 3.569 123.334 119.914 -0.249 0.000 2.709 42 V HA 0.411 4.530 4.120 -0.000 0.000 0.308 42 V C -0.598 175.368 176.094 -0.214 0.000 1.062 42 V CA -0.503 61.656 62.300 -0.235 0.000 0.901 42 V CB 1.523 33.280 31.823 -0.110 0.000 1.003 42 V HN 0.298 nan 8.190 nan 0.000 0.425 43 F N 2.917 122.961 119.950 0.156 0.000 2.411 43 F HA 0.610 5.137 4.527 -0.000 0.000 0.350 43 F C 0.208 176.056 175.800 0.080 0.000 1.114 43 F CA -0.730 57.333 58.000 0.104 0.000 1.135 43 F CB 1.547 40.547 39.000 0.001 0.000 1.120 43 F HN 0.155 nan 8.300 nan 0.000 0.495 44 V N 5.438 125.494 119.914 0.237 0.000 2.384 44 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 44 V C 0.053 176.216 176.094 0.114 0.000 1.020 44 V CA -0.832 61.556 62.300 0.148 0.000 0.850 44 V CB 1.341 33.227 31.823 0.105 0.000 0.987 44 V HN 0.571 nan 8.190 nan 0.000 0.436 45 L N 2.718 123.996 121.223 0.091 0.000 2.399 45 L HA 0.520 4.860 4.340 -0.000 0.000 0.265 45 L C 0.427 177.328 176.870 0.051 0.000 1.089 45 L CA -0.474 54.402 54.840 0.060 0.000 0.802 45 L CB 1.051 43.138 42.059 0.046 0.000 1.180 45 L HN 0.549 nan 8.230 nan 0.000 0.454 46 D N 0.104 120.528 120.400 0.039 0.000 2.384 46 D HA 0.472 5.112 4.640 -0.000 0.000 0.244 46 D C 0.420 176.735 176.300 0.026 0.000 1.251 46 D CA 1.206 55.226 54.000 0.033 0.000 0.961 46 D CB 1.142 41.959 40.800 0.027 0.000 1.116 46 D HN 0.724 nan 8.370 nan 0.000 0.484 47 G N -1.040 107.773 108.800 0.022 0.000 2.660 47 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 47 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 47 G C -1.138 173.773 174.900 0.018 0.000 1.345 47 G CA -0.196 44.914 45.100 0.017 0.000 0.877 47 G HN 0.721 nan 8.290 nan 0.000 0.549 48 V N 0.288 120.211 119.914 0.015 0.000 2.841 48 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 48 V C 0.768 176.870 176.094 0.013 0.000 1.090 48 V CA 0.435 62.743 62.300 0.014 0.000 0.930 48 V CB 1.678 33.507 31.823 0.009 0.000 1.014 48 V HN 1.421 nan 8.190 nan 0.000 0.425 49 N N 1.445 120.153 118.700 0.013 0.000 2.782 49 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 49 N C -0.206 175.313 175.510 0.015 0.000 1.101 49 N CA 0.461 53.518 53.050 0.012 0.000 0.764 49 N CB -0.326 38.165 38.487 0.008 0.000 1.122 49 N HN 0.672 nan 8.380 nan 0.000 0.561 50 Q N 0.827 120.638 119.800 0.020 0.000 2.274 50 Q HA 0.429 4.769 4.340 -0.000 0.000 0.256 50 Q C -0.048 175.970 176.000 0.030 0.000 0.927 50 Q CA 0.292 56.107 55.803 0.021 0.000 0.939 50 Q CB 1.395 30.146 28.738 0.022 0.000 1.201 50 Q HN 0.264 nan 8.270 nan 0.000 0.426 51 R N 1.630 122.145 120.500 0.026 0.000 2.533 51 R HA 0.447 4.787 4.340 -0.000 0.000 0.288 51 R C -0.783 175.532 176.300 0.024 0.000 1.039 51 R CA -0.451 55.670 56.100 0.035 0.000 0.909 51 R CB 2.039 32.361 30.300 0.036 0.000 1.195 51 R HN 0.498 nan 8.270 nan 0.000 0.438 52 E N 1.313 121.528 120.200 0.024 0.000 2.246 52 E HA 0.275 4.625 4.350 -0.000 0.000 0.266 52 E C -0.892 175.710 176.600 0.003 0.000 0.880 52 E CA -0.601 55.801 56.400 0.004 0.000 0.762 52 E CB 2.449 32.140 29.700 -0.015 0.000 1.180 52 E HN 0.346 nan 8.360 nan 0.000 0.416 53 S N 2.125 117.825 115.700 0.000 0.000 2.576 53 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 53 S C 0.158 174.737 174.600 -0.034 0.000 1.339 53 S CA -0.204 57.996 58.200 -0.001 0.000 1.039 53 S CB 0.264 63.469 63.200 0.007 0.000 0.902 53 S HN 0.335 nan 8.310 nan 0.000 0.516 54 I N 4.729 125.273 120.570 -0.044 0.000 2.359 54 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 54 I C -1.749 174.337 176.117 -0.051 0.000 1.018 54 I CA -2.171 59.074 61.300 -0.091 0.000 1.173 54 I CB 1.694 39.591 38.000 -0.171 0.000 1.326 54 I HN 0.422 nan 8.210 nan 0.000 0.462 55 P HA -0.191 nan 4.420 nan 0.000 0.216 55 P C 1.409 178.698 177.300 -0.018 0.000 1.153 55 P CA 1.361 64.445 63.100 -0.027 0.000 0.858 55 P CB 0.087 31.767 31.700 -0.032 0.000 0.789 56 S N -2.439 113.242 115.700 -0.032 0.000 2.607 56 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 56 S C 0.987 175.599 174.600 0.021 0.000 0.969 56 S CA 0.395 58.588 58.200 -0.012 0.000 0.927 56 S CB -0.867 62.320 63.200 -0.023 0.000 0.772 56 S HN 0.064 nan 8.310 nan 0.000 0.533 57 M N 1.909 121.522 119.600 0.021 0.000 2.389 57 M HA 0.377 4.857 4.480 -0.000 0.000 0.206 57 M C -3.089 173.322 176.300 0.185 0.000 0.976 57 M CA -1.828 53.540 55.300 0.114 0.000 0.648 57 M CB 1.600 34.164 32.600 -0.059 0.000 1.474 57 M HN -0.166 nan 8.290 nan 0.000 0.398 58 P HA 0.067 nan 4.420 nan 0.000 0.261 58 P C 0.985 178.416 177.300 0.220 0.000 1.183 58 P CA 1.370 64.551 63.100 0.135 0.000 0.761 58 P CB 0.554 32.293 31.700 0.066 0.000 0.785 59 G N 1.442 110.337 108.800 0.157 0.000 2.175 59 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 59 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 59 G C -0.022 174.971 174.900 0.155 0.000 0.982 59 G CA -0.189 45.016 45.100 0.174 0.000 0.641 59 G HN 0.515 nan 8.290 nan 0.000 0.527 60 V N 0.970 120.950 119.914 0.110 0.000 2.427 60 V HA 0.634 4.754 4.120 -0.000 0.000 0.286 60 V C 0.202 176.349 176.094 0.089 0.000 1.034 60 V CA -0.564 61.778 62.300 0.069 0.000 0.893 60 V CB 1.692 33.494 31.823 -0.034 0.000 0.982 60 V HN 0.361 nan 8.190 nan 0.000 0.452 61 E N 3.268 123.549 120.200 0.135 0.000 2.227 61 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 61 E C -0.830 175.876 176.600 0.177 0.000 0.907 61 E CA -0.950 55.523 56.400 0.121 0.000 0.786 61 E CB 2.331 32.098 29.700 0.112 0.000 1.191 61 E HN 0.558 nan 8.360 nan 0.000 0.411 62 R N 1.978 122.551 120.500 0.122 0.000 2.441 62 R HA 0.461 4.801 4.340 -0.000 0.000 0.284 62 R C -0.431 175.943 176.300 0.124 0.000 1.070 62 R CA -0.248 55.944 56.100 0.154 0.000 1.047 62 R CB 0.534 30.869 30.300 0.058 0.000 1.016 62 R HN 0.304 nan 8.270 nan 0.000 0.477 63 L N 1.508 122.817 121.223 0.144 0.000 2.410 63 L HA 0.340 4.680 4.340 -0.000 0.000 0.270 63 L C 0.284 177.210 176.870 0.094 0.000 0.983 63 L CA -0.934 53.974 54.840 0.113 0.000 0.822 63 L CB 2.186 44.329 42.059 0.139 0.000 1.285 63 L HN 0.762 nan 8.230 nan 0.000 0.409 64 S N 1.445 117.184 115.700 0.066 0.000 2.596 64 S HA 0.285 4.755 4.470 -0.000 0.000 0.260 64 S C 1.178 175.813 174.600 0.059 0.000 1.336 64 S CA -0.532 57.701 58.200 0.055 0.000 0.993 64 S CB 0.971 64.193 63.200 0.037 0.000 0.923 64 S HN 0.539 nan 8.310 nan 0.000 0.567 65 I N 1.473 122.075 120.570 0.053 0.000 2.226 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 65 I C 2.427 178.573 176.117 0.048 0.000 1.100 65 I CA 1.659 62.993 61.300 0.056 0.000 1.374 65 I CB -0.614 37.414 38.000 0.047 0.000 1.057 65 I HN 0.829 nan 8.210 nan 0.000 0.413 66 D N 0.633 121.052 120.400 0.033 0.000 2.123 66 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 66 D C 1.835 178.146 176.300 0.018 0.000 0.992 66 D CA 1.364 55.377 54.000 0.022 0.000 0.833 66 D CB -0.550 40.258 40.800 0.013 0.000 0.954 66 D HN 0.364 nan 8.370 nan 0.000 0.455 67 Q N -0.044 119.768 119.800 0.021 0.000 2.123 67 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 67 Q C 2.477 178.472 176.000 -0.009 0.000 0.966 67 Q CA 0.214 56.021 55.803 0.007 0.000 0.845 67 Q CB -0.574 28.177 28.738 0.023 0.000 0.907 67 Q HN 0.317 nan 8.270 nan 0.000 0.439 68 L N 0.806 122.051 121.223 0.036 0.000 2.012 68 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 68 L C 2.141 179.008 176.870 -0.005 0.000 1.073 68 L CA 1.583 56.457 54.840 0.058 0.000 0.748 68 L CB -0.763 41.378 42.059 0.137 0.000 0.891 68 L HN 0.145 nan 8.230 nan 0.000 0.431 69 L N -1.186 120.077 121.223 0.066 0.000 2.079 69 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 69 L C 2.485 179.419 176.870 0.107 0.000 1.081 69 L CA 1.512 56.453 54.840 0.168 0.000 0.752 69 L CB -0.533 41.600 42.059 0.125 0.000 0.896 69 L HN 0.291 nan 8.230 nan 0.000 0.433 70 I N -0.598 119.963 120.570 -0.014 0.000 2.142 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 70 I C 2.623 178.607 176.117 -0.222 0.000 1.078 70 I CA 1.118 62.379 61.300 -0.066 0.000 1.343 70 I CB -0.344 37.620 38.000 -0.060 0.000 1.046 70 I HN 0.245 nan 8.210 nan 0.000 0.405 71 E N 1.015 120.981 120.200 -0.390 0.000 2.110 71 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 71 E C 2.320 178.093 176.600 -1.378 0.000 0.988 71 E CA 1.435 57.343 56.400 -0.819 0.000 0.804 71 E CB -0.422 28.753 29.700 -0.875 0.000 0.745 71 E HN 0.516 nan 8.360 nan 0.000 0.458 72 A N 1.496 123.672 122.820 -1.072 0.000 2.024 72 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 72 A C 2.029 179.134 177.584 -0.799 0.000 1.164 72 A CA 1.544 53.075 52.037 -0.844 0.000 0.643 72 A CB -0.488 18.201 19.000 -0.519 0.000 0.806 72 A HN 0.248 nan 8.150 nan 0.000 0.451 73 E N -0.870 119.061 120.200 -0.448 0.000 2.097 73 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 73 E C 2.041 178.519 176.600 -0.202 0.000 1.000 73 E CA 1.580 57.880 56.400 -0.167 0.000 0.804 73 E CB -0.094 29.618 29.700 0.020 0.000 0.740 73 E HN 0.797 nan 8.360 nan 0.000 0.454 74 E N -0.066 119.957 120.200 -0.295 0.000 2.107 74 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 74 E C 1.655 178.222 176.600 -0.056 0.000 0.982 74 E CA 1.006 57.297 56.400 -0.181 0.000 0.809 74 E CB -0.044 29.531 29.700 -0.208 0.000 0.756 74 E HN 0.279 nan 8.360 nan 0.000 0.459 75 W N 0.201 121.425 121.300 -0.126 0.000 2.355 75 W HA -0.121 4.539 4.660 -0.000 0.000 0.309 75 W C 2.135 178.564 176.519 -0.149 0.000 1.206 75 W CA 0.620 57.884 57.345 -0.134 0.000 1.284 75 W CB -1.281 28.079 29.460 -0.166 0.000 1.145 75 W HN 0.042 nan 8.180 nan 0.000 0.502 76 V N 1.010 120.910 119.914 -0.024 0.000 2.343 76 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 76 V C 2.581 178.675 176.094 0.001 0.000 1.051 76 V CA 2.264 64.529 62.300 -0.059 0.000 1.036 76 V CB -1.561 30.157 31.823 -0.174 0.000 0.654 76 V HN 0.138 nan 8.190 nan 0.000 0.451 77 A N -0.352 122.467 122.820 -0.000 0.000 1.972 77 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 77 A C 2.097 179.702 177.584 0.034 0.000 1.169 77 A CA 1.607 53.657 52.037 0.021 0.000 0.635 77 A CB -0.515 18.493 19.000 0.013 0.000 0.810 77 A HN 0.535 nan 8.150 nan 0.000 0.446 78 L N -1.189 120.064 121.223 0.051 0.000 2.552 78 L HA 0.146 4.486 4.340 -0.000 0.000 0.227 78 L C 1.702 178.598 176.870 0.044 0.000 1.146 78 L CA 0.563 55.437 54.840 0.058 0.000 0.858 78 L CB -0.221 41.892 42.059 0.090 0.000 0.969 78 L HN 0.582 nan 8.230 nan 0.000 0.451 79 G N 0.658 109.481 108.800 0.037 0.000 2.143 79 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 79 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 79 G C 0.301 175.210 174.900 0.015 0.000 0.991 79 G CA -0.234 44.881 45.100 0.025 0.000 0.689 79 G HN 0.300 nan 8.290 nan 0.000 0.522 80 I N 1.839 122.419 120.570 0.017 0.000 2.664 80 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 80 I C 0.127 176.228 176.117 -0.027 0.000 1.154 80 I CA -1.245 60.044 61.300 -0.018 0.000 1.402 80 I CB 0.919 38.890 38.000 -0.049 0.000 1.395 80 I HN -0.001 nan 8.210 nan 0.000 0.545 81 P HA -0.038 nan 4.420 nan 0.000 0.219 81 P C 0.102 177.376 177.300 -0.044 0.000 1.150 81 P CA 0.937 64.022 63.100 -0.025 0.000 0.814 81 P CB 0.393 32.086 31.700 -0.011 0.000 0.787 82 A N -1.096 121.675 122.820 -0.081 0.000 2.606 82 A HA 0.673 4.993 4.320 -0.000 0.000 0.293 82 A C -1.423 176.059 177.584 -0.170 0.000 1.082 82 A CA -0.678 51.295 52.037 -0.108 0.000 0.685 82 A CB 0.717 19.649 19.000 -0.114 0.000 1.284 82 A HN -0.032 nan 8.150 nan 0.000 0.408 83 L N 0.730 121.849 121.223 -0.173 0.000 2.334 83 L HA 0.764 5.104 4.340 -0.000 0.000 0.273 83 L C 0.366 177.092 176.870 -0.240 0.000 1.013 83 L CA -0.854 53.844 54.840 -0.236 0.000 0.816 83 L CB 2.028 43.975 42.059 -0.186 0.000 1.278 83 L HN 0.857 nan 8.230 nan 0.000 0.431 84 A N 4.124 126.774 122.820 -0.282 0.000 2.249 84 A HA 0.670 4.990 4.320 -0.000 0.000 0.314 84 A C -0.521 176.796 177.584 -0.445 0.000 1.290 84 A CA -0.478 51.356 52.037 -0.339 0.000 0.893 84 A CB 0.310 19.158 19.000 -0.253 0.000 1.165 84 A HN 0.643 nan 8.150 nan 0.000 0.530 85 L N 2.349 123.271 121.223 -0.502 0.000 2.292 85 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 85 L C -1.154 175.337 176.870 -0.632 0.000 1.065 85 L CA -0.086 54.513 54.840 -0.403 0.000 0.806 85 L CB 0.588 42.504 42.059 -0.238 0.000 1.175 85 L HN 0.636 nan 8.230 nan 0.000 0.431 86 F N 4.179 124.127 119.950 -0.004 0.000 2.430 86 F HA 0.374 4.901 4.527 -0.000 0.000 0.362 86 F C -2.029 173.839 175.800 0.115 0.000 1.103 86 F CA -2.343 55.716 58.000 0.099 0.000 1.045 86 F CB 1.187 40.301 39.000 0.190 0.000 1.276 86 F HN 0.270 nan 8.300 nan 0.000 0.444 87 P HA 0.103 nan 4.420 nan 0.000 0.275 87 P C -0.464 176.900 177.300 0.105 0.000 1.228 87 P CA -0.134 63.054 63.100 0.147 0.000 0.786 87 P CB 1.901 33.690 31.700 0.149 0.000 0.927 88 V N 3.436 123.393 119.914 0.072 0.000 2.284 88 V HA 0.110 4.230 4.120 -0.000 0.000 0.260 88 V C 0.758 176.841 176.094 -0.018 0.000 1.084 88 V CA -0.082 62.213 62.300 -0.008 0.000 0.894 88 V CB -0.134 31.677 31.823 -0.021 0.000 1.119 88 V HN 0.524 nan 8.190 nan 0.000 0.484 89 T N 7.785 122.302 114.554 -0.062 0.000 2.834 89 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 89 T C -2.155 172.529 174.700 -0.026 0.000 0.966 89 T CA -0.607 61.475 62.100 -0.030 0.000 1.141 89 T CB 0.801 69.601 68.868 -0.114 0.000 0.905 89 T HN 0.408 nan 8.240 nan 0.000 0.535 90 P HA 0.066 nan 4.420 nan 0.000 0.265 90 P C 1.111 178.405 177.300 -0.011 0.000 1.193 90 P CA -0.200 62.897 63.100 -0.005 0.000 0.765 90 P CB 0.451 32.156 31.700 0.008 0.000 0.823 91 V N 3.385 123.285 119.914 -0.022 0.000 2.278 91 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 91 V C 2.334 178.419 176.094 -0.015 0.000 1.062 91 V CA 2.388 64.673 62.300 -0.025 0.000 1.038 91 V CB -1.061 30.746 31.823 -0.026 0.000 0.646 91 V HN 0.737 nan 8.190 nan 0.000 0.447 92 E N 0.855 121.050 120.200 -0.008 0.000 2.267 92 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 92 E C 1.679 178.279 176.600 0.000 0.000 0.998 92 E CA 1.389 57.786 56.400 -0.005 0.000 0.830 92 E CB -0.360 29.338 29.700 -0.003 0.000 0.751 92 E HN 0.610 nan 8.360 nan 0.000 0.491 93 K N 0.940 121.347 120.400 0.011 0.000 2.404 93 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 93 K C 0.320 176.945 176.600 0.043 0.000 1.023 93 K CA -0.012 56.290 56.287 0.025 0.000 1.094 93 K CB 0.366 32.895 32.500 0.048 0.000 0.841 93 K HN 0.050 nan 8.250 nan 0.000 0.523 94 K N 1.852 122.264 120.400 0.020 0.000 2.270 94 K HA 0.121 4.441 4.320 -0.000 0.000 0.276 94 K C 0.218 176.808 176.600 -0.016 0.000 1.023 94 K CA -0.112 56.178 56.287 0.005 0.000 0.955 94 K CB 1.157 33.633 32.500 -0.040 0.000 0.975 94 K HN 0.023 nan 8.250 nan 0.000 0.471 95 S N 1.233 116.917 115.700 -0.027 0.000 2.671 95 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 95 S C 0.206 174.778 174.600 -0.046 0.000 1.165 95 S CA -0.939 57.244 58.200 -0.029 0.000 0.822 95 S CB 0.801 63.988 63.200 -0.021 0.000 1.150 95 S HN 0.442 nan 8.310 nan 0.000 0.479 96 L N 1.381 122.599 121.223 -0.009 0.000 2.083 96 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 96 L C 1.715 178.611 176.870 0.043 0.000 1.083 96 L CA 2.638 57.497 54.840 0.032 0.000 0.752 96 L CB -0.904 41.194 42.059 0.066 0.000 0.899 96 L HN 0.956 nan 8.230 nan 0.000 0.433 97 D N -0.914 119.502 120.400 0.028 0.000 2.339 97 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 97 D C 1.242 177.559 176.300 0.028 0.000 1.050 97 D CA 0.657 54.682 54.000 0.041 0.000 0.856 97 D CB -0.229 40.598 40.800 0.045 0.000 0.922 97 D HN 0.303 nan 8.370 nan 0.000 0.518 98 A N -0.318 122.503 122.820 0.002 0.000 2.798 98 A HA -0.210 4.110 4.320 -0.000 0.000 0.282 98 A C 1.955 179.424 177.584 -0.190 0.000 1.464 98 A CA 1.314 53.351 52.037 -0.000 0.000 0.844 98 A CB -2.213 16.833 19.000 0.077 0.000 1.006 98 A HN 0.840 nan 8.150 nan 0.000 0.577 99 A N -0.692 121.969 122.820 -0.265 0.000 1.986 99 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 99 A C 1.722 178.740 177.584 -0.942 0.000 1.171 99 A CA 2.351 53.973 52.037 -0.692 0.000 0.640 99 A CB -0.371 18.416 19.000 -0.355 0.000 0.811 99 A HN 1.086 nan 8.150 nan 0.000 0.451 100 E N 0.314 120.192 120.200 -0.537 0.000 2.219 100 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 100 E C 1.911 177.938 176.600 -0.955 0.000 0.998 100 E CA 1.402 57.492 56.400 -0.516 0.000 0.818 100 E CB -0.511 29.106 29.700 -0.139 0.000 0.741 100 E HN 0.543 nan 8.360 nan 0.000 0.477 101 A N -0.021 122.012 122.820 -1.313 0.000 1.948 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 101 A C 1.768 178.994 177.584 -0.597 0.000 1.177 101 A CA 1.847 53.080 52.037 -1.341 0.000 0.636 101 A CB -0.886 17.706 19.000 -0.679 0.000 0.815 101 A HN 0.598 nan 8.150 nan 0.000 0.449 102 Y N -2.127 117.952 120.300 -0.370 0.000 2.555 102 Y HA 0.422 4.971 4.550 -0.000 0.000 0.259 102 Y C 0.283 176.086 175.900 -0.162 0.000 1.179 102 Y CA -1.275 56.682 58.100 -0.239 0.000 1.230 102 Y CB -0.857 37.488 38.460 -0.192 0.000 1.146 102 Y HN 0.163 nan 8.280 nan 0.000 0.526 103 N N 3.826 122.376 118.700 -0.250 0.000 2.452 103 N HA 0.064 4.804 4.740 -0.000 0.000 0.266 103 N C -1.860 173.626 175.510 -0.040 0.000 1.209 103 N CA -2.113 50.858 53.050 -0.131 0.000 0.929 103 N CB 1.291 39.673 38.487 -0.175 0.000 1.063 103 N HN 0.051 nan 8.380 nan 0.000 0.472 104 P HA -0.064 nan 4.420 nan 0.000 0.223 104 P C 0.083 177.389 177.300 0.010 0.000 1.144 104 P CA 1.123 64.233 63.100 0.016 0.000 0.783 104 P CB 0.391 32.104 31.700 0.021 0.000 0.771 105 E N -0.754 119.445 120.200 -0.003 0.000 2.465 105 E HA 0.202 4.552 4.350 -0.000 0.000 0.195 105 E C 1.180 177.782 176.600 0.003 0.000 1.028 105 E CA -0.095 56.306 56.400 0.001 0.000 0.899 105 E CB -0.134 29.566 29.700 -0.001 0.000 1.032 105 E HN 0.120 nan 8.360 nan 0.000 0.468 106 G N 0.864 109.661 108.800 -0.004 0.000 2.636 106 G HA2 0.122 4.082 3.960 -0.000 0.000 0.246 106 G HA3 0.122 4.082 3.960 -0.000 0.000 0.246 106 G C 1.223 176.152 174.900 0.049 0.000 1.216 106 G CA -0.509 44.601 45.100 0.017 0.000 0.854 106 G HN 0.068 nan 8.290 nan 0.000 0.572 107 I N 1.157 121.777 120.570 0.084 0.000 2.163 107 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 107 I C 3.124 179.276 176.117 0.058 0.000 1.085 107 I CA 1.744 63.089 61.300 0.075 0.000 1.347 107 I CB -0.231 37.826 38.000 0.095 0.000 1.044 107 I HN 0.547 nan 8.210 nan 0.000 0.408 108 A N 0.110 122.974 122.820 0.073 0.000 1.883 108 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 108 A C 2.208 179.766 177.584 -0.042 0.000 1.186 108 A CA 1.819 53.851 52.037 -0.007 0.000 0.624 108 A CB -0.628 18.360 19.000 -0.021 0.000 0.822 108 A HN 0.402 nan 8.150 nan 0.000 0.444 109 Q N -0.427 119.382 119.800 0.015 0.000 2.050 109 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 109 Q C 2.306 178.313 176.000 0.012 0.000 0.980 109 Q CA 1.789 57.608 55.803 0.026 0.000 0.840 109 Q CB -0.239 28.533 28.738 0.057 0.000 0.898 109 Q HN 0.639 nan 8.270 nan 0.000 0.424 110 R N -0.125 120.385 120.500 0.017 0.000 2.075 110 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 110 R C 2.263 178.573 176.300 0.016 0.000 1.126 110 R CA 1.167 57.277 56.100 0.017 0.000 0.963 110 R CB -0.490 29.823 30.300 0.021 0.000 0.858 110 R HN 0.267 nan 8.270 nan 0.000 0.435 111 A N 0.548 123.378 122.820 0.017 0.000 1.902 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 111 A C 2.207 179.800 177.584 0.015 0.000 1.181 111 A CA 1.972 54.024 52.037 0.024 0.000 0.623 111 A CB -0.850 18.165 19.000 0.024 0.000 0.818 111 A HN 0.270 nan 8.150 nan 0.000 0.443 112 T N -0.319 114.226 114.554 -0.015 0.000 2.652 112 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 112 T C 2.074 176.775 174.700 0.001 0.000 1.039 112 T CA 1.600 63.685 62.100 -0.025 0.000 1.153 112 T CB -0.271 68.558 68.868 -0.065 0.000 0.863 112 T HN 0.497 nan 8.240 nan 0.000 0.428 113 R N 0.801 121.302 120.500 0.003 0.000 2.091 113 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 113 R C 2.783 179.088 176.300 0.008 0.000 1.136 113 R CA 1.388 57.492 56.100 0.006 0.000 0.959 113 R CB -0.512 29.792 30.300 0.006 0.000 0.856 113 R HN 0.385 nan 8.270 nan 0.000 0.437 114 A N 1.124 123.953 122.820 0.015 0.000 1.873 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 114 A C 2.202 179.803 177.584 0.028 0.000 1.186 114 A CA 1.096 53.141 52.037 0.013 0.000 0.616 114 A CB -0.529 18.485 19.000 0.024 0.000 0.823 114 A HN 0.167 nan 8.150 nan 0.000 0.442 115 L N -0.917 120.354 121.223 0.079 0.000 2.046 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 115 L C 2.838 179.785 176.870 0.127 0.000 1.077 115 L CA 1.106 56.046 54.840 0.166 0.000 0.747 115 L CB -0.443 41.719 42.059 0.172 0.000 0.896 115 L HN 0.257 nan 8.230 nan 0.000 0.432 116 R N -0.000 120.538 120.500 0.064 0.000 2.105 116 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 116 R C 2.050 178.360 176.300 0.017 0.000 1.135 116 R CA 1.476 57.603 56.100 0.044 0.000 0.967 116 R CB -0.534 29.779 30.300 0.022 0.000 0.861 116 R HN 0.526 nan 8.270 nan 0.000 0.442 117 E N 0.211 120.404 120.200 -0.012 0.000 2.046 117 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 117 E C 2.031 178.564 176.600 -0.112 0.000 0.982 117 E CA 0.747 57.118 56.400 -0.047 0.000 0.800 117 E CB 0.073 29.744 29.700 -0.049 0.000 0.756 117 E HN -0.083 nan 8.360 nan 0.000 0.449 118 R N -0.232 120.153 120.500 -0.191 0.000 2.073 118 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 118 R C -0.133 175.769 176.300 -0.663 0.000 1.120 118 R CA 1.061 56.866 56.100 -0.492 0.000 0.967 118 R CB -0.089 29.811 30.300 -0.666 0.000 0.862 118 R HN 0.126 nan 8.270 nan 0.000 0.436 119 F N -0.002 119.951 119.950 0.005 0.000 2.550 119 F HA 0.396 4.923 4.527 -0.000 0.000 0.348 119 F C -1.787 174.019 175.800 0.010 0.000 1.219 119 F CA -2.509 55.498 58.000 0.011 0.000 1.203 119 F CB 1.890 40.904 39.000 0.023 0.000 1.436 119 F HN -0.035 nan 8.300 nan 0.000 0.541 120 P HA -0.133 nan 4.420 nan 0.000 0.220 120 P C 1.299 178.645 177.300 0.077 0.000 1.148 120 P CA 1.304 64.448 63.100 0.072 0.000 0.803 120 P CB 0.432 32.154 31.700 0.037 0.000 0.782 121 E N -0.987 119.270 120.200 0.095 0.000 2.385 121 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 121 E C 0.672 177.309 176.600 0.062 0.000 1.013 121 E CA -0.061 56.380 56.400 0.069 0.000 0.866 121 E CB -0.373 29.366 29.700 0.064 0.000 0.832 121 E HN 0.203 nan 8.360 nan 0.000 0.500 122 L N 1.562 122.838 121.223 0.089 0.000 2.410 122 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 122 L C 0.500 177.386 176.870 0.026 0.000 1.144 122 L CA 0.045 54.915 54.840 0.050 0.000 0.863 122 L CB 0.848 42.943 42.059 0.059 0.000 1.140 122 L HN -0.071 nan 8.230 nan 0.000 0.463 123 G N 6.289 115.083 108.800 -0.009 0.000 2.406 123 G HA2 0.443 4.403 3.960 -0.000 0.000 0.251 123 G HA3 0.443 4.403 3.960 -0.000 0.000 0.251 123 G C -0.518 174.349 174.900 -0.055 0.000 1.271 123 G CA -0.515 44.564 45.100 -0.035 0.000 0.859 123 G HN 0.524 nan 8.290 nan 0.000 0.540 124 I N 2.792 123.324 120.570 -0.063 0.000 2.410 124 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 124 I C -0.139 175.902 176.117 -0.126 0.000 1.009 124 I CA -1.097 60.149 61.300 -0.089 0.000 1.111 124 I CB 1.439 39.401 38.000 -0.064 0.000 1.262 124 I HN 0.308 nan 8.210 nan 0.000 0.443 125 I N 6.047 126.514 120.570 -0.171 0.000 2.328 125 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 125 I C 0.718 176.688 176.117 -0.244 0.000 1.012 125 I CA -0.363 60.822 61.300 -0.192 0.000 1.195 125 I CB 1.555 39.428 38.000 -0.213 0.000 1.350 125 I HN 0.586 nan 8.210 nan 0.000 0.464 126 T N 0.510 114.927 114.554 -0.228 0.000 2.902 126 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 126 T C -0.477 174.112 174.700 -0.185 0.000 0.992 126 T CA -0.791 61.110 62.100 -0.331 0.000 1.015 126 T CB 1.948 70.432 68.868 -0.639 0.000 1.044 126 T HN 0.452 nan 8.240 nan 0.000 0.520 127 D N 0.695 120.993 120.400 -0.169 0.000 2.349 127 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 127 D C -0.939 175.491 176.300 0.217 0.000 1.071 127 D CA -0.587 53.413 54.000 -0.001 0.000 0.832 127 D CB 0.951 41.710 40.800 -0.070 0.000 1.086 127 D HN 0.396 nan 8.370 nan 0.000 0.504 128 V N 3.430 123.451 119.914 0.178 0.000 2.318 128 V HA 0.792 4.912 4.120 -0.000 0.000 0.271 128 V C 0.102 176.247 176.094 0.085 0.000 1.030 128 V CA -0.151 62.239 62.300 0.151 0.000 0.844 128 V CB 0.077 31.947 31.823 0.079 0.000 1.015 128 V HN 0.798 nan 8.190 nan 0.000 0.460 129 A N 4.417 127.320 122.820 0.139 0.000 2.590 129 A HA 0.689 5.009 4.320 -0.000 0.000 0.294 129 A C -0.299 177.412 177.584 0.212 0.000 1.046 129 A CA -0.496 51.601 52.037 0.100 0.000 0.684 129 A CB 1.106 20.140 19.000 0.056 0.000 1.279 129 A HN 0.558 nan 8.150 nan 0.000 0.415 130 L N 0.661 121.964 121.223 0.134 0.000 2.515 130 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 130 L C 1.964 178.914 176.870 0.133 0.000 1.079 130 L CA 0.850 55.815 54.840 0.208 0.000 0.857 130 L CB -0.184 41.938 42.059 0.106 0.000 1.050 130 L HN 0.969 nan 8.230 nan 0.000 0.476 131 D N 0.900 121.314 120.400 0.023 0.000 2.218 131 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 131 D C -0.901 175.304 176.300 -0.160 0.000 0.976 131 D CA 0.776 54.755 54.000 -0.035 0.000 0.853 131 D CB -1.330 39.468 40.800 -0.003 0.000 0.939 131 D HN 0.245 nan 8.370 nan 0.000 0.481 132 P HA -0.041 nan 4.420 nan 0.000 0.228 132 P C 0.479 177.268 177.300 -0.851 0.000 1.151 132 P CA 0.837 63.524 63.100 -0.689 0.000 0.770 132 P CB -0.253 30.778 31.700 -1.116 0.000 0.786 133 F N -2.286 117.637 119.950 -0.045 0.000 2.746 133 F HA 0.166 4.693 4.527 -0.000 0.000 0.320 133 F C 1.111 176.836 175.800 -0.125 0.000 1.097 133 F CA -0.254 57.700 58.000 -0.077 0.000 1.195 133 F CB -0.808 38.145 39.000 -0.077 0.000 1.056 133 F HN -0.257 nan 8.300 nan 0.000 0.562 134 T N -2.343 112.167 114.554 -0.074 0.000 2.875 134 T HA 0.271 4.621 4.350 -0.000 0.000 0.284 134 T C 1.332 175.842 174.700 -0.317 0.000 0.995 134 T CA 0.070 61.997 62.100 -0.288 0.000 1.060 134 T CB 1.710 70.244 68.868 -0.557 0.000 0.967 134 T HN 0.216 nan 8.240 nan 0.000 0.476 135 T N -0.423 113.941 114.554 -0.316 0.000 2.867 135 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 135 T C 1.529 176.154 174.700 -0.125 0.000 1.057 135 T CA 1.529 63.529 62.100 -0.165 0.000 1.136 135 T CB -0.835 67.986 68.868 -0.079 0.000 0.874 135 T HN 0.957 nan 8.240 nan 0.000 0.466 136 H N 0.151 119.227 119.070 0.010 0.000 2.548 136 H HA 0.509 5.065 4.556 -0.000 0.000 0.265 136 H C 1.822 177.157 175.328 0.011 0.000 0.969 136 H CA -0.316 55.739 56.048 0.012 0.000 1.155 136 H CB -0.787 28.986 29.762 0.017 0.000 1.394 136 H HN 0.467 nan 8.280 nan 0.000 0.570 137 G N 0.125 108.922 108.800 -0.006 0.000 2.155 137 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 137 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 137 G C 0.038 175.029 174.900 0.152 0.000 0.983 137 G CA 0.385 45.510 45.100 0.042 0.000 0.676 137 G HN 0.474 nan 8.290 nan 0.000 0.528 138 Q N 0.223 120.250 119.800 0.379 0.000 2.260 138 Q HA 0.397 4.737 4.340 -0.000 0.000 0.238 138 Q C -0.060 176.033 176.000 0.155 0.000 0.948 138 Q CA -0.283 55.677 55.803 0.262 0.000 0.895 138 Q CB 0.476 29.317 28.738 0.171 0.000 1.218 138 Q HN 0.427 nan 8.270 nan 0.000 0.470 139 D N 0.470 120.892 120.400 0.037 0.000 2.994 139 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 139 D C 0.261 176.427 176.300 -0.223 0.000 1.195 139 D CA 0.162 54.093 54.000 -0.115 0.000 0.957 139 D CB -0.040 40.633 40.800 -0.211 0.000 1.105 139 D HN 0.648 nan 8.370 nan 0.000 0.477 140 G N -0.158 108.600 108.800 -0.069 0.000 2.352 140 G HA2 0.059 4.019 3.960 -0.000 0.000 0.283 140 G HA3 0.059 4.019 3.960 -0.000 0.000 0.283 140 G C -1.605 173.317 174.900 0.036 0.000 1.308 140 G CA -1.041 44.016 45.100 -0.072 0.000 0.892 140 G HN 0.035 nan 8.290 nan 0.000 0.504 141 I N 1.367 121.939 120.570 0.003 0.000 2.365 141 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 141 I C 0.674 176.782 176.117 -0.015 0.000 1.004 141 I CA -0.439 60.890 61.300 0.047 0.000 1.311 141 I CB 0.763 38.784 38.000 0.035 0.000 1.401 141 I HN 0.358 nan 8.210 nan 0.000 0.491 142 L N 5.485 126.695 121.223 -0.021 0.000 2.350 142 L HA 0.232 4.571 4.340 -0.000 0.000 0.275 142 L C 0.412 177.276 176.870 -0.010 0.000 1.099 142 L CA -0.812 53.977 54.840 -0.085 0.000 0.808 142 L CB 0.931 42.856 42.059 -0.224 0.000 1.149 142 L HN 0.598 nan 8.230 nan 0.000 0.442 143 D N 0.018 120.436 120.400 0.030 0.000 2.478 143 D HA 0.024 4.664 4.640 -0.000 0.000 0.269 143 D C 0.215 176.539 176.300 0.040 0.000 1.232 143 D CA -0.514 53.519 54.000 0.056 0.000 1.059 143 D CB 0.544 41.407 40.800 0.105 0.000 1.104 143 D HN 0.341 nan 8.370 nan 0.000 0.566 144 D N -1.308 119.115 120.400 0.037 0.000 2.378 144 D HA -0.020 4.620 4.640 -0.000 0.000 0.227 144 D C 0.226 176.542 176.300 0.027 0.000 1.012 144 D CA 0.523 54.539 54.000 0.026 0.000 0.905 144 D CB -0.053 40.760 40.800 0.021 0.000 0.895 144 D HN 0.316 nan 8.370 nan 0.000 0.532 145 D N -0.941 119.484 120.400 0.042 0.000 2.349 145 D HA 0.156 4.796 4.640 -0.000 0.000 0.214 145 D C 1.566 177.901 176.300 0.058 0.000 1.063 145 D CA 0.368 54.393 54.000 0.043 0.000 0.847 145 D CB 0.675 41.498 40.800 0.039 0.000 0.933 145 D HN 0.200 nan 8.370 nan 0.000 0.513 146 G N 0.975 109.805 108.800 0.049 0.000 2.143 146 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 146 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 146 G C -0.003 174.941 174.900 0.073 0.000 0.981 146 G CA 0.092 45.203 45.100 0.020 0.000 0.665 146 G HN 0.415 nan 8.290 nan 0.000 0.528 147 Y N 0.927 121.215 120.300 -0.018 0.000 2.310 147 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 147 Y C 0.642 176.542 175.900 -0.001 0.000 1.151 147 Y CA -0.811 57.296 58.100 0.011 0.000 1.195 147 Y CB 1.435 39.906 38.460 0.020 0.000 1.210 147 Y HN 0.178 nan 8.280 nan 0.000 0.483 148 V N 8.094 127.646 119.914 -0.604 0.000 2.446 148 V HA -0.006 4.114 4.120 -0.000 0.000 0.276 148 V C 0.222 175.997 176.094 -0.532 0.000 1.030 148 V CA -0.203 61.798 62.300 -0.499 0.000 1.033 148 V CB -0.230 31.282 31.823 -0.517 0.000 0.993 148 V HN 0.621 nan 8.190 nan 0.000 0.477 149 L N 4.805 125.912 121.223 -0.193 0.000 2.477 149 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 149 L C 1.565 178.384 176.870 -0.086 0.000 1.157 149 L CA 0.146 54.956 54.840 -0.050 0.000 0.889 149 L CB 0.058 42.123 42.059 0.008 0.000 1.158 149 L HN 0.665 nan 8.230 nan 0.000 0.473 150 N N 1.765 120.444 118.700 -0.035 0.000 2.028 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.194 150 N C 1.183 176.671 175.510 -0.037 0.000 1.050 150 N CA 1.811 54.831 53.050 -0.049 0.000 0.848 150 N CB 0.228 38.721 38.487 0.009 0.000 1.038 150 N HN 0.620 nan 8.380 nan 0.000 0.423 151 D N -0.651 119.744 120.400 -0.008 0.000 2.149 151 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 151 D C 2.051 178.342 176.300 -0.015 0.000 0.972 151 D CA 0.491 54.485 54.000 -0.009 0.000 0.835 151 D CB -0.385 40.416 40.800 0.003 0.000 0.966 151 D HN 0.096 nan 8.370 nan 0.000 0.476 152 V N 0.829 120.737 119.914 -0.010 0.000 2.343 152 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 152 V C 2.428 178.512 176.094 -0.017 0.000 1.051 152 V CA 1.651 63.945 62.300 -0.009 0.000 1.036 152 V CB -0.514 31.311 31.823 0.002 0.000 0.654 152 V HN 0.146 nan 8.190 nan 0.000 0.451 153 S N -0.141 115.538 115.700 -0.034 0.000 2.368 153 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 153 S C 1.882 176.460 174.600 -0.038 0.000 1.030 153 S CA 1.622 59.797 58.200 -0.042 0.000 0.999 153 S CB -0.371 62.776 63.200 -0.089 0.000 0.844 153 S HN 0.512 nan 8.310 nan 0.000 0.459 154 I N 1.863 122.408 120.570 -0.042 0.000 2.264 154 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 154 I C 1.916 178.010 176.117 -0.040 0.000 1.111 154 I CA 1.150 62.426 61.300 -0.039 0.000 1.382 154 I CB -0.426 37.554 38.000 -0.035 0.000 1.060 154 I HN 0.188 nan 8.210 nan 0.000 0.418 155 D N 0.318 120.695 120.400 -0.038 0.000 2.144 155 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 155 D C 2.324 178.585 176.300 -0.065 0.000 0.984 155 D CA 1.160 55.129 54.000 -0.051 0.000 0.834 155 D CB -0.195 40.578 40.800 -0.045 0.000 0.955 155 D HN 0.204 nan 8.370 nan 0.000 0.465 156 V N 1.008 120.904 119.914 -0.030 0.000 2.379 156 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 156 V C 2.676 178.767 176.094 -0.004 0.000 1.044 156 V CA 0.870 63.175 62.300 0.008 0.000 1.036 156 V CB -0.527 31.344 31.823 0.079 0.000 0.664 156 V HN 0.153 nan 8.190 nan 0.000 0.453 157 L N -0.167 121.044 121.223 -0.020 0.000 2.043 157 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 157 L C 2.531 179.358 176.870 -0.072 0.000 1.075 157 L CA 1.240 56.058 54.840 -0.038 0.000 0.752 157 L CB -0.850 41.189 42.059 -0.034 0.000 0.891 157 L HN 0.188 nan 8.230 nan 0.000 0.432 158 V N -0.044 119.826 119.914 -0.073 0.000 2.255 158 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 158 V C 2.656 178.677 176.094 -0.121 0.000 1.051 158 V CA 1.896 64.145 62.300 -0.085 0.000 1.018 158 V CB -0.614 31.165 31.823 -0.073 0.000 0.641 158 V HN 0.434 nan 8.190 nan 0.000 0.445 159 R N -0.351 120.055 120.500 -0.157 0.000 2.120 159 R HA -0.226 4.114 4.340 -0.000 0.000 0.234 159 R C 2.372 178.573 176.300 -0.165 0.000 1.123 159 R CA 1.740 57.700 56.100 -0.233 0.000 0.975 159 R CB -0.365 29.637 30.300 -0.498 0.000 0.866 159 R HN 0.651 nan 8.270 nan 0.000 0.446 160 Q N 0.744 120.466 119.800 -0.131 0.000 2.049 160 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 160 Q C 2.092 177.772 176.000 -0.534 0.000 0.971 160 Q CA 1.454 57.097 55.803 -0.266 0.000 0.833 160 Q CB -0.068 28.531 28.738 -0.232 0.000 0.896 160 Q HN 0.334 nan 8.270 nan 0.000 0.434 161 A N 1.132 123.745 122.820 -0.344 0.000 1.908 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 161 A C 2.102 179.558 177.584 -0.213 0.000 1.181 161 A CA 1.313 53.192 52.037 -0.264 0.000 0.627 161 A CB -0.787 18.143 19.000 -0.116 0.000 0.818 161 A HN 0.465 nan 8.150 nan 0.000 0.445 162 L N 0.380 121.499 121.223 -0.173 0.000 2.042 162 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 162 L C 3.066 179.849 176.870 -0.145 0.000 1.076 162 L CA 1.706 56.462 54.840 -0.141 0.000 0.749 162 L CB -0.557 41.462 42.059 -0.067 0.000 0.893 162 L HN 0.642 nan 8.230 nan 0.000 0.432 163 S N -1.324 114.295 115.700 -0.135 0.000 2.399 163 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 163 S C 1.752 176.359 174.600 0.012 0.000 1.022 163 S CA 1.207 59.370 58.200 -0.061 0.000 0.983 163 S CB -0.742 62.436 63.200 -0.036 0.000 0.803 163 S HN 0.549 nan 8.310 nan 0.000 0.480 164 H N 1.303 120.321 119.070 -0.086 0.000 2.357 164 H HA 0.164 4.720 4.556 -0.000 0.000 0.301 164 H C 2.700 177.943 175.328 -0.140 0.000 1.082 164 H CA 0.758 56.750 56.048 -0.093 0.000 1.342 164 H CB -0.273 29.440 29.762 -0.081 0.000 1.389 164 H HN 0.597 nan 8.280 nan 0.000 0.511 165 A N 1.421 124.167 122.820 -0.124 0.000 1.908 165 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 165 A C 2.083 179.496 177.584 -0.286 0.000 1.181 165 A CA 1.859 53.678 52.037 -0.363 0.000 0.627 165 A CB -0.386 18.057 19.000 -0.928 0.000 0.818 165 A HN 0.465 nan 8.150 nan 0.000 0.445 166 E N -0.331 119.755 120.200 -0.191 0.000 2.110 166 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 166 E C 2.106 178.711 176.600 0.007 0.000 0.988 166 E CA 0.890 57.281 56.400 -0.015 0.000 0.804 166 E CB -0.270 29.444 29.700 0.024 0.000 0.745 166 E HN 0.624 nan 8.360 nan 0.000 0.458 167 A N 0.103 122.925 122.820 0.003 0.000 2.172 167 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 167 A C 1.825 179.410 177.584 0.001 0.000 1.154 167 A CA 1.170 53.214 52.037 0.011 0.000 0.701 167 A CB -0.286 18.728 19.000 0.022 0.000 0.789 167 A HN 0.383 nan 8.150 nan 0.000 0.465 168 G N -2.651 106.144 108.800 -0.009 0.000 2.184 168 G HA2 0.177 4.137 3.960 -0.000 0.000 0.206 168 G HA3 0.177 4.137 3.960 -0.000 0.000 0.206 168 G C 0.361 175.250 174.900 -0.018 0.000 0.995 168 G CA 0.074 45.171 45.100 -0.005 0.000 0.651 168 G HN 1.529 nan 8.290 nan 0.000 0.511 169 A N 0.028 122.828 122.820 -0.034 0.000 2.520 169 A HA 0.562 4.882 4.320 -0.000 0.000 0.245 169 A C 1.289 178.847 177.584 -0.043 0.000 1.072 169 A CA 1.298 53.306 52.037 -0.049 0.000 0.761 169 A CB 0.284 19.244 19.000 -0.068 0.000 1.004 169 A HN 0.491 nan 8.150 nan 0.000 0.499 170 Q N 0.908 120.683 119.800 -0.042 0.000 2.245 170 Q HA 0.131 4.471 4.340 -0.000 0.000 0.201 170 Q C -0.175 175.794 176.000 -0.052 0.000 0.955 170 Q CA 1.006 56.787 55.803 -0.037 0.000 0.870 170 Q CB 0.107 28.826 28.738 -0.031 0.000 0.945 170 Q HN 0.530 nan 8.270 nan 0.000 0.461 171 V N 0.608 120.478 119.914 -0.072 0.000 2.686 171 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 171 V C -0.747 175.304 176.094 -0.072 0.000 1.065 171 V CA -1.220 61.028 62.300 -0.088 0.000 0.894 171 V CB 1.918 33.659 31.823 -0.136 0.000 1.004 171 V HN 0.002 nan 8.190 nan 0.000 0.424 172 V N 1.234 121.125 119.914 -0.040 0.000 2.513 172 V HA 1.009 5.129 4.120 -0.000 0.000 0.299 172 V C 0.141 176.241 176.094 0.011 0.000 1.035 172 V CA -0.603 61.705 62.300 0.014 0.000 0.889 172 V CB 1.628 33.490 31.823 0.066 0.000 0.988 172 V HN 1.256 nan 8.190 nan 0.000 0.440 173 A N 5.336 128.190 122.820 0.057 0.000 2.431 173 A HA 0.825 5.145 4.320 -0.000 0.000 0.318 173 A C -2.836 174.877 177.584 0.215 0.000 1.330 173 A CA -1.741 50.382 52.037 0.143 0.000 0.804 173 A CB 0.827 19.938 19.000 0.184 0.000 1.135 173 A HN 0.752 nan 8.150 nan 0.000 0.483 174 P HA 0.111 nan 4.420 nan 0.000 0.275 174 P C 0.842 178.162 177.300 0.033 0.000 1.276 174 P CA 0.232 63.379 63.100 0.077 0.000 0.782 174 P CB 1.124 32.852 31.700 0.047 0.000 0.851 175 S N 0.783 116.348 115.700 -0.225 0.000 2.511 175 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 175 S C 0.472 174.838 174.600 -0.390 0.000 0.997 175 S CA -0.129 57.633 58.200 -0.731 0.000 0.908 175 S CB -0.232 62.303 63.200 -1.108 0.000 0.803 175 S HN 0.172 nan 8.310 nan 0.000 0.504 176 D N 2.391 122.672 120.400 -0.199 0.000 2.264 176 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 176 D C -0.038 176.191 176.300 -0.119 0.000 1.113 176 D CA -0.030 53.874 54.000 -0.160 0.000 0.871 176 D CB 0.946 41.647 40.800 -0.165 0.000 1.167 176 D HN 0.154 nan 8.370 nan 0.000 0.447 177 M N 3.037 122.598 119.600 -0.065 0.000 3.596 177 M HA 0.119 4.599 4.480 -0.000 0.000 0.219 177 M C -0.546 175.735 176.300 -0.031 0.000 1.471 177 M CA -0.028 55.278 55.300 0.009 0.000 1.644 177 M CB -0.475 32.197 32.600 0.120 0.000 1.083 177 M HN 0.128 nan 8.290 nan 0.000 0.579 178 M N 0.492 120.045 119.600 -0.080 0.000 2.233 178 M HA 0.245 4.725 4.480 -0.000 0.000 0.355 178 M C 0.023 176.308 176.300 -0.025 0.000 1.191 178 M CA -0.512 54.741 55.300 -0.077 0.000 1.101 178 M CB 0.586 33.127 32.600 -0.099 0.000 1.592 178 M HN 0.206 nan 8.290 nan 0.000 0.461 179 D N 1.623 122.020 120.400 -0.005 0.000 2.414 179 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 179 D C 1.308 177.609 176.300 0.001 0.000 1.129 179 D CA 0.964 54.969 54.000 0.009 0.000 0.885 179 D CB 0.723 41.538 40.800 0.024 0.000 1.198 179 D HN 0.928 nan 8.370 nan 0.000 0.437 180 G N 2.568 111.370 108.800 0.003 0.000 2.189 180 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.267 180 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.267 180 G C 1.246 176.142 174.900 -0.007 0.000 0.975 180 G CA 0.899 45.999 45.100 -0.000 0.000 0.644 180 G HN 0.652 nan 8.290 nan 0.000 0.537 181 R N -0.092 120.402 120.500 -0.011 0.000 2.115 181 R HA 0.111 4.451 4.340 -0.000 0.000 0.230 181 R C 2.244 178.537 176.300 -0.012 0.000 1.111 181 R CA 1.442 57.532 56.100 -0.017 0.000 0.976 181 R CB -0.330 29.956 30.300 -0.023 0.000 0.870 181 R HN 0.364 nan 8.270 nan 0.000 0.445 182 I N 2.036 122.602 120.570 -0.007 0.000 2.179 182 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 182 I C 2.626 178.738 176.117 -0.009 0.000 1.088 182 I CA 1.752 63.048 61.300 -0.007 0.000 1.357 182 I CB -1.697 36.298 38.000 -0.008 0.000 1.051 182 I HN 0.427 nan 8.210 nan 0.000 0.409 183 G N 0.485 109.280 108.800 -0.008 0.000 2.418 183 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 183 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 183 G C 1.856 176.751 174.900 -0.008 0.000 1.158 183 G CA 1.014 46.110 45.100 -0.006 0.000 0.771 183 G HN 0.496 nan 8.290 nan 0.000 0.545 184 A N 0.629 123.442 122.820 -0.011 0.000 1.898 184 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 184 A C 2.401 179.974 177.584 -0.018 0.000 1.181 184 A CA 1.224 53.252 52.037 -0.015 0.000 0.620 184 A CB -0.323 18.666 19.000 -0.019 0.000 0.819 184 A HN 0.367 nan 8.150 nan 0.000 0.442 185 I N -1.002 119.557 120.570 -0.018 0.000 2.252 185 I HA -0.219 3.951 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 1.616 62.904 61.300 -0.020 0.000 1.385 185 I CB -0.211 37.777 38.000 -0.021 0.000 1.064 185 I HN 0.302 nan 8.210 nan 0.000 0.414 186 R N 1.611 122.108 120.500 -0.006 0.000 2.073 186 R HA -0.250 4.090 4.340 -0.000 0.000 0.234 186 R C 2.096 178.398 176.300 0.003 0.000 1.134 186 R CA 2.102 58.202 56.100 0.000 0.000 0.952 186 R CB -0.525 29.774 30.300 -0.002 0.000 0.850 186 R HN 0.375 nan 8.270 nan 0.000 0.433 187 E N 0.125 120.324 120.200 -0.002 0.000 2.097 187 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 187 E C 1.720 178.319 176.600 -0.001 0.000 1.000 187 E CA 2.043 58.441 56.400 -0.003 0.000 0.804 187 E CB -0.565 29.131 29.700 -0.007 0.000 0.740 187 E HN 0.400 nan 8.360 nan 0.000 0.454 188 A N 0.557 123.376 122.820 -0.002 0.000 1.873 188 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 188 A C 2.390 179.994 177.584 0.033 0.000 1.186 188 A CA 1.446 53.485 52.037 0.002 0.000 0.616 188 A CB -0.792 18.200 19.000 -0.012 0.000 0.823 188 A HN 0.346 nan 8.150 nan 0.000 0.442 189 L N -0.554 120.696 121.223 0.046 0.000 2.012 189 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 189 L C 2.747 179.662 176.870 0.075 0.000 1.073 189 L CA 1.448 56.350 54.840 0.102 0.000 0.748 189 L CB -0.583 41.521 42.059 0.075 0.000 0.891 189 L HN 0.349 nan 8.230 nan 0.000 0.431 190 E N -0.035 120.184 120.200 0.032 0.000 2.058 190 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 190 E C 2.368 178.961 176.600 -0.013 0.000 0.997 190 E CA 1.626 58.031 56.400 0.008 0.000 0.801 190 E CB -0.286 29.416 29.700 0.003 0.000 0.746 190 E HN 0.371 nan 8.360 nan 0.000 0.450 191 S N 0.543 116.236 115.700 -0.011 0.000 2.399 191 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 191 S C 1.847 176.422 174.600 -0.043 0.000 1.022 191 S CA 0.970 59.156 58.200 -0.023 0.000 0.983 191 S CB -0.022 63.167 63.200 -0.018 0.000 0.803 191 S HN 0.372 nan 8.310 nan 0.000 0.480 192 A N 0.054 122.848 122.820 -0.044 0.000 2.251 192 A HA 0.513 4.833 4.320 -0.000 0.000 0.209 192 A C 1.653 179.076 177.584 -0.269 0.000 1.187 192 A CA 0.800 52.772 52.037 -0.108 0.000 0.823 192 A CB -0.601 18.389 19.000 -0.015 0.000 0.846 192 A HN 0.809 nan 8.150 nan 0.000 0.486 193 G N -1.126 107.556 108.800 -0.197 0.000 2.175 193 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 193 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 193 G C 0.162 174.919 174.900 -0.238 0.000 0.982 193 G CA 0.256 45.226 45.100 -0.216 0.000 0.641 193 G HN 0.664 nan 8.290 nan 0.000 0.527 194 H N 1.642 120.705 119.070 -0.012 0.000 2.970 194 H HA 0.297 4.853 4.556 -0.000 0.000 0.226 194 H C 1.734 177.056 175.328 -0.010 0.000 1.909 194 H CA 0.799 56.841 56.048 -0.010 0.000 1.388 194 H CB -0.170 29.587 29.762 -0.010 0.000 1.773 194 H HN 0.261 nan 8.280 nan 0.000 0.559 195 T N 0.438 115.025 114.554 0.054 0.000 2.833 195 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 195 T C 1.463 176.183 174.700 0.034 0.000 1.054 195 T CA 1.382 63.500 62.100 0.030 0.000 1.135 195 T CB 0.100 68.973 68.868 0.008 0.000 0.869 195 T HN 0.573 nan 8.240 nan 0.000 0.466 196 N N -0.040 118.686 118.700 0.043 0.000 2.184 196 N HA 0.191 4.931 4.740 -0.000 0.000 0.206 196 N C -0.600 174.923 175.510 0.023 0.000 1.151 196 N CA -0.171 52.895 53.050 0.027 0.000 0.878 196 N CB 0.798 39.299 38.487 0.023 0.000 1.014 196 N HN 0.089 nan 8.380 nan 0.000 0.512 197 V N 2.360 122.296 119.914 0.037 0.000 2.450 197 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 197 V C 0.736 176.825 176.094 -0.008 0.000 1.019 197 V CA 0.145 62.450 62.300 0.009 0.000 1.062 197 V CB -0.002 31.820 31.823 -0.002 0.000 0.979 197 V HN 0.235 nan 8.190 nan 0.000 0.477 198 R N 3.399 123.881 120.500 -0.029 0.000 2.594 198 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 198 R C -0.647 175.620 176.300 -0.054 0.000 1.074 198 R CA -0.173 55.898 56.100 -0.047 0.000 1.105 198 R CB 0.915 31.170 30.300 -0.074 0.000 1.008 198 R HN 0.536 nan 8.270 nan 0.000 0.472 199 V N 4.193 124.074 119.914 -0.055 0.000 2.378 199 V HA 0.257 4.377 4.120 -0.000 0.000 0.288 199 V C -0.284 175.760 176.094 -0.085 0.000 1.016 199 V CA -0.524 61.746 62.300 -0.051 0.000 0.840 199 V CB 1.407 33.214 31.823 -0.026 0.000 0.994 199 V HN 0.717 nan 8.190 nan 0.000 0.431 200 M N 5.566 125.100 119.600 -0.111 0.000 2.206 200 M HA 0.641 5.121 4.480 -0.000 0.000 0.353 200 M C 0.259 176.511 176.300 -0.079 0.000 1.242 200 M CA -0.389 54.802 55.300 -0.182 0.000 1.179 200 M CB 0.549 32.960 32.600 -0.315 0.000 1.374 200 M HN 0.718 nan 8.290 nan 0.000 0.427 201 A N 4.378 127.169 122.820 -0.049 0.000 2.409 201 A HA 0.270 4.590 4.320 -0.000 0.000 0.262 201 A C -1.219 176.392 177.584 0.045 0.000 1.113 201 A CA -0.160 51.897 52.037 0.032 0.000 0.790 201 A CB -0.031 18.972 19.000 0.005 0.000 1.046 201 A HN 0.791 nan 8.150 nan 0.000 0.496 202 Y N 3.045 123.340 120.300 -0.010 0.000 2.616 202 Y HA 0.149 4.699 4.550 -0.000 0.000 0.350 202 Y C 1.542 177.434 175.900 -0.013 0.000 1.119 202 Y CA 0.327 58.431 58.100 0.007 0.000 1.467 202 Y CB 0.463 38.928 38.460 0.009 0.000 1.287 202 Y HN 0.749 nan 8.280 nan 0.000 0.504 203 S N 1.964 117.710 115.700 0.077 0.000 2.341 203 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 203 S C 1.052 175.651 174.600 -0.001 0.000 1.034 203 S CA 0.688 58.901 58.200 0.023 0.000 0.964 203 S CB 0.030 63.217 63.200 -0.021 0.000 0.882 203 S HN 0.560 nan 8.310 nan 0.000 0.469 204 A N 1.847 124.667 122.820 -0.001 0.000 2.654 204 A HA 0.520 4.840 4.320 -0.000 0.000 0.345 204 A C -0.201 177.317 177.584 -0.110 0.000 1.368 204 A CA -0.433 51.547 52.037 -0.094 0.000 0.895 204 A CB 0.017 19.032 19.000 0.025 0.000 1.143 204 A HN 0.258 nan 8.150 nan 0.000 0.490 205 K N 2.406 122.711 120.400 -0.158 0.000 2.307 205 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 205 K C -1.635 174.866 176.600 -0.165 0.000 0.973 205 K CA -0.405 55.865 56.287 -0.028 0.000 0.846 205 K CB 0.808 33.368 32.500 0.100 0.000 1.100 205 K HN 0.530 nan 8.250 nan 0.000 0.438 206 Y N 1.214 121.480 120.300 -0.057 0.000 2.376 206 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 206 Y C 0.497 176.423 175.900 0.043 0.000 1.199 206 Y CA -0.720 57.324 58.100 -0.092 0.000 1.206 206 Y CB 1.783 40.006 38.460 -0.395 0.000 1.229 206 Y HN 0.671 nan 8.280 nan 0.000 0.480 207 A N 2.481 125.408 122.820 0.177 0.000 2.655 207 A HA 0.338 4.658 4.320 -0.000 0.000 0.297 207 A C 0.160 177.790 177.584 0.077 0.000 1.461 207 A CA 0.194 52.305 52.037 0.122 0.000 1.146 207 A CB -0.738 18.290 19.000 0.046 0.000 1.108 207 A HN 0.486 nan 8.150 nan 0.000 0.550 208 S N 1.429 117.094 115.700 -0.059 0.000 2.532 208 S HA 0.598 5.067 4.470 -0.000 0.000 0.301 208 S C 1.001 175.424 174.600 -0.295 0.000 1.083 208 S CA 0.030 58.075 58.200 -0.258 0.000 1.025 208 S CB 1.527 64.385 63.200 -0.569 0.000 1.056 208 S HN 1.177 nan 8.310 nan 0.000 0.494 209 A N 3.201 125.884 122.820 -0.230 0.000 2.167 209 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 209 A C 0.887 178.297 177.584 -0.290 0.000 1.151 209 A CA 0.671 52.559 52.037 -0.249 0.000 0.735 209 A CB -0.639 18.198 19.000 -0.271 0.000 0.802 209 A HN 0.886 nan 8.150 nan 0.000 0.467 210 Y N -1.723 118.453 120.300 -0.208 0.000 2.616 210 Y HA -0.096 4.454 4.550 -0.000 0.000 0.296 210 Y C 1.208 177.101 175.900 -0.012 0.000 1.154 210 Y CA 0.689 58.729 58.100 -0.100 0.000 1.325 210 Y CB -0.377 38.051 38.460 -0.053 0.000 1.007 210 Y HN 0.469 nan 8.280 nan 0.000 0.542 211 Y N -1.226 119.159 120.300 0.142 0.000 2.529 211 Y HA 0.158 4.708 4.550 -0.000 0.000 0.290 211 Y C 2.246 178.200 175.900 0.089 0.000 1.177 211 Y CA -0.329 57.815 58.100 0.073 0.000 1.305 211 Y CB -1.053 37.403 38.460 -0.006 0.000 1.047 211 Y HN 0.092 nan 8.280 nan 0.000 0.522 212 G N 1.952 110.864 108.800 0.186 0.000 2.599 212 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 212 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 212 G C -0.472 174.484 174.900 0.093 0.000 1.193 212 G CA 1.132 46.298 45.100 0.111 0.000 0.778 212 G HN 0.292 nan 8.290 nan 0.000 0.589 213 P HA -0.063 nan 4.420 nan 0.000 0.218 213 P C 1.588 178.865 177.300 -0.038 0.000 1.149 213 P CA 0.626 63.736 63.100 0.017 0.000 0.817 213 P CB -0.138 31.581 31.700 0.031 0.000 0.785 214 F N 1.189 121.079 119.950 -0.100 0.000 2.126 214 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 214 F C 2.131 177.818 175.800 -0.189 0.000 1.096 214 F CA 1.536 59.449 58.000 -0.145 0.000 1.255 214 F CB -0.325 38.640 39.000 -0.057 0.000 0.997 214 F HN -0.263 nan 8.300 nan 0.000 0.479 215 R N -0.100 120.471 120.500 0.120 0.000 2.096 215 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 215 R C 1.906 178.118 176.300 -0.146 0.000 1.127 215 R CA 1.631 57.737 56.100 0.011 0.000 0.968 215 R CB -0.870 29.477 30.300 0.078 0.000 0.861 215 R HN 0.334 nan 8.270 nan 0.000 0.440 216 D N 0.629 120.936 120.400 -0.155 0.000 2.117 216 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 216 D C 1.796 177.897 176.300 -0.332 0.000 0.987 216 D CA 1.444 55.328 54.000 -0.193 0.000 0.829 216 D CB -0.002 40.712 40.800 -0.143 0.000 0.961 216 D HN 0.201 nan 8.370 nan 0.000 0.460 217 A N -0.024 122.470 122.820 -0.543 0.000 1.933 217 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 217 A C 2.351 179.462 177.584 -0.788 0.000 1.175 217 A CA 2.266 53.761 52.037 -0.903 0.000 0.628 217 A CB -0.652 17.274 19.000 -1.790 0.000 0.814 217 A HN 0.348 nan 8.150 nan 0.000 0.444 218 V N -4.565 114.940 119.914 -0.682 0.000 3.644 218 V HA 0.544 4.664 4.120 -0.000 0.000 0.267 218 V C 1.291 177.228 176.094 -0.262 0.000 1.277 218 V CA 0.691 62.724 62.300 -0.446 0.000 1.096 218 V CB -0.650 30.905 31.823 -0.446 0.000 0.828 218 V HN 1.607 nan 8.190 nan 0.000 0.446 219 G N 1.551 110.212 108.800 -0.233 0.000 2.203 219 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.231 219 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.231 219 G C 0.529 175.367 174.900 -0.103 0.000 1.058 219 G CA 0.769 45.781 45.100 -0.147 0.000 0.781 219 G HN 1.403 nan 8.290 nan 0.000 0.496 220 S N -1.918 113.729 115.700 -0.088 0.000 2.559 220 S HA 0.599 5.069 4.470 -0.000 0.000 0.226 220 S C 2.331 176.923 174.600 -0.013 0.000 1.000 220 S CA 1.040 59.216 58.200 -0.041 0.000 0.948 220 S CB 0.653 63.844 63.200 -0.015 0.000 0.870 220 S HN 1.661 nan 8.310 nan 0.000 0.497 221 A N 2.907 125.714 122.820 -0.022 0.000 1.940 221 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 221 A C 2.405 179.990 177.584 0.001 0.000 1.176 221 A CA 2.088 54.122 52.037 -0.004 0.000 0.631 221 A CB -1.311 17.679 19.000 -0.017 0.000 0.814 221 A HN 0.875 nan 8.150 nan 0.000 0.446 222 S N 0.033 115.729 115.700 -0.007 0.000 2.474 222 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 222 S C 1.350 175.957 174.600 0.011 0.000 0.997 222 S CA 1.115 59.314 58.200 -0.001 0.000 0.949 222 S CB -0.427 62.769 63.200 -0.008 0.000 0.766 222 S HN 0.588 nan 8.310 nan 0.000 0.517 223 N N 1.096 119.806 118.700 0.017 0.000 2.422 223 N HA 0.178 4.918 4.740 -0.000 0.000 0.181 223 N C 1.373 176.911 175.510 0.046 0.000 1.080 223 N CA 0.212 53.283 53.050 0.036 0.000 0.893 223 N CB -0.377 38.133 38.487 0.039 0.000 0.973 223 N HN 0.302 nan 8.380 nan 0.000 0.456 224 L N 1.386 122.632 121.223 0.039 0.000 2.013 224 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 224 L C 1.971 178.862 176.870 0.036 0.000 1.073 224 L CA 1.806 56.672 54.840 0.043 0.000 0.753 224 L CB -1.176 40.906 42.059 0.038 0.000 0.890 224 L HN 0.159 nan 8.230 nan 0.000 0.432 225 G N -1.207 107.610 108.800 0.028 0.000 2.586 225 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 225 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 225 G C 1.327 176.244 174.900 0.028 0.000 1.128 225 G CA 0.316 45.431 45.100 0.024 0.000 0.774 225 G HN 0.307 nan 8.290 nan 0.000 0.543 226 K N 0.592 121.015 120.400 0.039 0.000 2.437 226 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 226 K C 0.864 177.485 176.600 0.035 0.000 1.024 226 K CA 0.420 56.731 56.287 0.041 0.000 1.148 226 K CB 0.734 33.269 32.500 0.059 0.000 0.860 226 K HN 0.328 nan 8.250 nan 0.000 0.515 227 G N 0.577 109.401 108.800 0.040 0.000 2.495 227 G HA2 0.110 4.069 3.960 -0.000 0.000 0.294 227 G HA3 0.110 4.069 3.960 -0.000 0.000 0.294 227 G C -1.818 173.102 174.900 0.035 0.000 1.397 227 G CA -0.672 44.455 45.100 0.044 0.000 0.790 227 G HN 0.008 nan 8.290 nan 0.000 0.486 228 N N -0.234 118.484 118.700 0.030 0.000 2.518 228 N HA 0.294 5.034 4.740 -0.000 0.000 0.254 228 N C 0.800 176.204 175.510 -0.176 0.000 0.979 228 N CA -0.576 52.456 53.050 -0.029 0.000 0.930 228 N CB 1.756 40.245 38.487 0.004 0.000 1.152 228 N HN 0.493 nan 8.380 nan 0.000 0.505 229 K N 1.634 121.882 120.400 -0.253 0.000 2.360 229 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 229 K C 1.337 177.549 176.600 -0.646 0.000 1.046 229 K CA 1.033 56.946 56.287 -0.622 0.000 0.945 229 K CB 0.167 32.495 32.500 -0.287 0.000 0.750 229 K HN 0.583 nan 8.250 nan 0.000 0.464 230 A N 0.902 123.544 122.820 -0.297 0.000 2.209 230 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 230 A C 1.909 179.414 177.584 -0.132 0.000 1.158 230 A CA 1.528 53.466 52.037 -0.165 0.000 0.742 230 A CB -0.631 18.331 19.000 -0.063 0.000 0.790 230 A HN 0.408 nan 8.150 nan 0.000 0.472 231 T N -3.990 110.465 114.554 -0.166 0.000 3.148 231 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 231 T C 0.991 175.774 174.700 0.139 0.000 1.134 231 T CA 1.042 63.180 62.100 0.064 0.000 1.051 231 T CB -0.488 68.554 68.868 0.290 0.000 0.959 231 T HN 0.788 nan 8.240 nan 0.000 0.525 232 Y N -1.260 119.051 120.300 0.019 0.000 2.689 232 Y HA 0.470 5.019 4.550 -0.000 0.000 0.265 232 Y C 0.654 176.541 175.900 -0.023 0.000 1.175 232 Y CA -1.189 56.905 58.100 -0.011 0.000 1.120 232 Y CB 0.044 38.472 38.460 -0.053 0.000 1.356 232 Y HN 0.050 nan 8.280 nan 0.000 0.505 233 Q N 2.253 121.976 119.800 -0.128 0.000 2.392 233 Q HA 0.302 4.642 4.340 -0.000 0.000 0.262 233 Q C -0.508 175.447 176.000 -0.076 0.000 1.003 233 Q CA 0.018 55.784 55.803 -0.061 0.000 0.888 233 Q CB 1.075 29.776 28.738 -0.062 0.000 1.260 233 Q HN 0.317 nan 8.270 nan 0.000 0.435 234 M N 1.534 121.049 119.600 -0.142 0.000 2.242 234 M HA 0.036 4.516 4.480 -0.000 0.000 0.344 234 M C 0.055 176.382 176.300 0.046 0.000 1.140 234 M CA -0.354 54.843 55.300 -0.173 0.000 1.160 234 M CB 0.455 32.696 32.600 -0.598 0.000 1.491 234 M HN 0.506 nan 8.290 nan 0.000 0.459 235 D N 3.718 124.184 120.400 0.110 0.000 2.401 235 D HA 0.074 4.713 4.640 -0.000 0.000 0.254 235 D C -1.792 174.751 176.300 0.405 0.000 1.192 235 D CA -1.645 52.472 54.000 0.196 0.000 0.885 235 D CB 1.115 41.995 40.800 0.134 0.000 1.147 235 D HN 0.234 nan 8.370 nan 0.000 0.478 236 P HA -0.150 nan 4.420 nan 0.000 0.218 236 P C 0.788 178.234 177.300 0.244 0.000 1.146 236 P CA 1.426 64.749 63.100 0.372 0.000 0.820 236 P CB 0.147 31.999 31.700 0.253 0.000 0.778 237 A N -1.721 121.218 122.820 0.199 0.000 2.172 237 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 237 A C 0.747 178.436 177.584 0.175 0.000 1.154 237 A CA 0.908 53.029 52.037 0.141 0.000 0.701 237 A CB -0.791 18.270 19.000 0.102 0.000 0.789 237 A HN 0.193 nan 8.150 nan 0.000 0.465 238 N N -0.766 118.100 118.700 0.277 0.000 2.444 238 N HA 0.359 5.099 4.740 -0.000 0.000 0.262 238 N C 0.371 176.077 175.510 0.327 0.000 0.974 238 N CA 0.134 53.338 53.050 0.257 0.000 0.933 238 N CB 1.691 40.303 38.487 0.208 0.000 1.137 238 N HN 0.117 nan 8.380 nan 0.000 0.498 239 S N 1.502 117.342 115.700 0.233 0.000 2.527 239 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 239 S C 0.900 175.620 174.600 0.200 0.000 1.046 239 S CA 0.407 58.742 58.200 0.226 0.000 0.929 239 S CB -0.008 63.285 63.200 0.155 0.000 0.851 239 S HN 0.410 nan 8.310 nan 0.000 0.565 240 D N 1.760 122.261 120.400 0.169 0.000 2.133 240 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 240 D C 1.832 178.284 176.300 0.253 0.000 1.001 240 D CA 1.336 55.443 54.000 0.178 0.000 0.844 240 D CB -0.510 40.396 40.800 0.175 0.000 0.944 240 D HN 0.626 nan 8.370 nan 0.000 0.447 241 E N 0.253 120.602 120.200 0.249 0.000 2.130 241 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 241 E C 1.944 178.668 176.600 0.206 0.000 0.998 241 E CA 1.117 57.664 56.400 0.246 0.000 0.806 241 E CB -0.024 29.761 29.700 0.141 0.000 0.738 241 E HN 0.221 nan 8.360 nan 0.000 0.459 242 A N 0.978 123.906 122.820 0.180 0.000 1.940 242 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 242 A C 2.177 179.854 177.584 0.155 0.000 1.176 242 A CA 1.235 53.360 52.037 0.147 0.000 0.631 242 A CB -0.653 18.480 19.000 0.221 0.000 0.814 242 A HN 0.312 nan 8.150 nan 0.000 0.446 243 L N -1.300 120.029 121.223 0.177 0.000 2.079 243 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 243 L C 2.626 179.566 176.870 0.118 0.000 1.081 243 L CA 1.420 56.390 54.840 0.216 0.000 0.752 243 L CB -0.865 41.233 42.059 0.064 0.000 0.896 243 L HN 0.504 nan 8.230 nan 0.000 0.433 244 H N -0.445 118.717 119.070 0.154 0.000 2.395 244 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 244 H C 2.209 177.559 175.328 0.037 0.000 1.070 244 H CA 0.904 57.012 56.048 0.101 0.000 1.356 244 H CB 0.181 29.989 29.762 0.076 0.000 1.401 244 H HN 0.333 nan 8.280 nan 0.000 0.524 245 E N 0.736 121.010 120.200 0.124 0.000 2.038 245 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 245 E C 2.552 179.120 176.600 -0.053 0.000 1.000 245 E CA 0.707 57.126 56.400 0.030 0.000 0.803 245 E CB -0.318 29.386 29.700 0.007 0.000 0.750 245 E HN 0.189 nan 8.360 nan 0.000 0.448 246 V N 1.673 121.513 119.914 -0.124 0.000 2.295 246 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 246 V C 2.502 178.269 176.094 -0.546 0.000 1.049 246 V CA 1.810 63.895 62.300 -0.358 0.000 1.024 246 V CB -0.965 30.563 31.823 -0.491 0.000 0.648 246 V HN 0.261 nan 8.190 nan 0.000 0.447 247 A N 0.140 122.662 122.820 -0.496 0.000 1.892 247 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 247 A C 2.433 179.954 177.584 -0.106 0.000 1.188 247 A CA 2.509 54.399 52.037 -0.245 0.000 0.631 247 A CB -0.892 18.179 19.000 0.118 0.000 0.822 247 A HN 0.602 nan 8.150 nan 0.000 0.447 248 A N -0.187 122.604 122.820 -0.049 0.000 1.877 248 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 248 A C 1.771 179.327 177.584 -0.046 0.000 1.186 248 A CA 1.904 53.931 52.037 -0.017 0.000 0.620 248 A CB -0.610 18.399 19.000 0.015 0.000 0.822 248 A HN 0.464 nan 8.150 nan 0.000 0.443 249 D N 0.006 120.358 120.400 -0.079 0.000 2.178 249 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 249 D C 1.921 178.174 176.300 -0.079 0.000 0.974 249 D CA 0.853 54.812 54.000 -0.069 0.000 0.841 249 D CB -0.304 40.455 40.800 -0.069 0.000 0.953 249 D HN 0.458 nan 8.370 nan 0.000 0.478 250 L N 0.608 121.754 121.223 -0.129 0.000 2.027 250 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 250 L C 2.516 179.362 176.870 -0.040 0.000 1.074 250 L CA 1.112 55.895 54.840 -0.095 0.000 0.745 250 L CB -0.440 41.533 42.059 -0.143 0.000 0.898 250 L HN -0.025 nan 8.230 nan 0.000 0.433 251 A N -0.177 122.625 122.820 -0.030 0.000 1.978 251 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 251 A C 2.066 179.648 177.584 -0.003 0.000 1.170 251 A CA 1.702 53.738 52.037 -0.002 0.000 0.636 251 A CB -0.419 18.589 19.000 0.012 0.000 0.810 251 A HN 0.477 nan 8.150 nan 0.000 0.448 252 E N -1.978 118.214 120.200 -0.012 0.000 2.502 252 E HA 0.259 4.609 4.350 -0.000 0.000 0.194 252 E C 1.039 177.634 176.600 -0.009 0.000 1.062 252 E CA 0.327 56.722 56.400 -0.008 0.000 0.867 252 E CB 0.003 29.698 29.700 -0.010 0.000 0.888 252 E HN 0.751 nan 8.360 nan 0.000 0.510 253 G N 0.727 109.519 108.800 -0.012 0.000 2.175 253 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.182 253 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.182 253 G C 0.331 175.222 174.900 -0.015 0.000 1.003 253 G CA -0.239 44.855 45.100 -0.009 0.000 0.666 253 G HN 0.409 nan 8.290 nan 0.000 0.506 254 A N 0.356 123.162 122.820 -0.024 0.000 2.540 254 A HA 0.477 4.797 4.320 -0.000 0.000 0.239 254 A C 1.175 178.744 177.584 -0.025 0.000 1.061 254 A CA 1.052 53.071 52.037 -0.030 0.000 0.758 254 A CB 0.271 19.246 19.000 -0.041 0.000 0.991 254 A HN 0.257 nan 8.150 nan 0.000 0.502 255 D N 0.938 121.319 120.400 -0.032 0.000 2.327 255 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 255 D C -0.146 176.151 176.300 -0.005 0.000 0.989 255 D CA 1.201 55.190 54.000 -0.018 0.000 0.873 255 D CB 0.146 40.929 40.800 -0.029 0.000 0.955 255 D HN 0.607 nan 8.370 nan 0.000 0.515 256 M N 0.176 119.750 119.600 -0.042 0.000 2.421 256 M HA 0.258 4.738 4.480 -0.000 0.000 0.287 256 M C -0.864 175.427 176.300 -0.014 0.000 1.183 256 M CA -0.914 54.384 55.300 -0.003 0.000 0.916 256 M CB 3.535 35.954 32.600 -0.301 0.000 1.701 256 M HN -0.273 nan 8.290 nan 0.000 0.470 257 V N -0.162 119.801 119.914 0.083 0.000 2.769 257 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 257 V C -0.895 175.248 176.094 0.080 0.000 1.061 257 V CA -0.632 61.684 62.300 0.027 0.000 0.931 257 V CB 2.130 33.937 31.823 -0.027 0.000 1.010 257 V HN 1.028 nan 8.190 nan 0.000 0.433 258 M N 3.497 123.104 119.600 0.012 0.000 2.457 258 M HA 0.753 5.233 4.480 -0.000 0.000 0.300 258 M C -1.598 174.721 176.300 0.032 0.000 1.141 258 M CA -0.459 54.843 55.300 0.003 0.000 0.901 258 M CB 2.367 34.856 32.600 -0.185 0.000 1.687 258 M HN 0.710 nan 8.290 nan 0.000 0.449 262 G N -0.570 108.420 108.800 0.317 0.000 2.598 262 G HA2 0.072 4.032 3.960 -0.000 0.000 0.225 262 G HA3 0.072 4.032 3.960 -0.000 0.000 0.225 262 G C 1.095 176.306 174.900 0.517 0.000 1.631 262 G CA 0.631 45.965 45.100 0.390 0.000 0.821 262 G HN 0.576 nan 8.290 nan 0.000 0.610 263 M N 1.345 121.222 119.600 0.462 0.000 2.082 263 M HA -0.050 4.430 4.480 -0.000 0.000 0.258 263 M C -0.634 175.650 176.300 -0.027 0.000 1.069 263 M CA 1.774 57.151 55.300 0.129 0.000 1.102 263 M CB -0.718 31.903 32.600 0.035 0.000 1.336 263 M HN 0.113 nan 8.290 nan 0.000 0.404 264 P HA -0.072 nan 4.420 nan 0.000 0.239 264 P C -0.455 176.392 177.300 -0.755 0.000 1.184 264 P CA 1.217 64.058 63.100 -0.431 0.000 0.760 264 P CB -0.201 31.160 31.700 -0.564 0.000 0.884 265 Y N -2.371 117.898 120.300 -0.050 0.000 2.721 265 Y HA 0.276 4.825 4.550 -0.000 0.000 0.251 265 Y C 1.554 177.476 175.900 0.037 0.000 1.136 265 Y CA -0.303 57.763 58.100 -0.057 0.000 1.142 265 Y CB -0.408 37.996 38.460 -0.095 0.000 1.212 265 Y HN -0.215 nan 8.280 nan 0.000 0.565 266 L N 0.619 121.904 121.223 0.103 0.000 2.191 266 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 266 L C 2.104 179.022 176.870 0.081 0.000 1.103 266 L CA 1.681 56.588 54.840 0.111 0.000 0.769 266 L CB -0.213 41.866 42.059 0.034 0.000 0.908 266 L HN 0.425 nan 8.230 nan 0.000 0.438 267 D N 0.454 120.882 120.400 0.047 0.000 2.144 267 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 267 D C 2.011 178.368 176.300 0.096 0.000 0.984 267 D CA 1.211 55.240 54.000 0.048 0.000 0.834 267 D CB -0.198 40.614 40.800 0.020 0.000 0.955 267 D HN 0.259 nan 8.370 nan 0.000 0.465 268 I N 1.124 121.784 120.570 0.150 0.000 2.286 268 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 268 I C 2.800 179.024 176.117 0.180 0.000 1.104 268 I CA 0.405 61.826 61.300 0.201 0.000 1.397 268 I CB -1.094 37.089 38.000 0.305 0.000 1.072 268 I HN -0.037 nan 8.210 nan 0.000 0.417 269 V N 1.436 121.454 119.914 0.173 0.000 2.252 269 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 269 V C 2.799 178.958 176.094 0.109 0.000 1.056 269 V CA 2.282 64.667 62.300 0.142 0.000 1.022 269 V CB -0.940 30.975 31.823 0.154 0.000 0.641 269 V HN 0.333 nan 8.190 nan 0.000 0.445 270 R N 0.398 120.952 120.500 0.090 0.000 2.094 270 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 270 R C 2.431 178.767 176.300 0.059 0.000 1.137 270 R CA 1.934 58.069 56.100 0.058 0.000 0.943 270 R CB -0.480 29.842 30.300 0.037 0.000 0.850 270 R HN 0.451 nan 8.270 nan 0.000 0.433 271 R N -0.606 119.939 120.500 0.075 0.000 2.073 271 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 271 R C 2.308 178.662 176.300 0.091 0.000 1.134 271 R CA 1.673 57.812 56.100 0.066 0.000 0.952 271 R CB -0.590 29.760 30.300 0.084 0.000 0.850 271 R HN 0.114 nan 8.270 nan 0.000 0.433 272 V N 1.698 121.712 119.914 0.167 0.000 2.287 272 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 272 V C 2.345 178.587 176.094 0.246 0.000 1.053 272 V CA 1.941 64.412 62.300 0.284 0.000 1.027 272 V CB -0.436 31.533 31.823 0.243 0.000 0.646 272 V HN 0.218 nan 8.190 nan 0.000 0.447 273 K N 0.580 121.061 120.400 0.136 0.000 2.026 273 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 273 K C 1.746 178.379 176.600 0.055 0.000 1.048 273 K CA 1.862 58.205 56.287 0.093 0.000 0.929 273 K CB -0.728 31.801 32.500 0.049 0.000 0.713 273 K HN 0.438 nan 8.250 nan 0.000 0.439 274 D N 0.230 120.644 120.400 0.023 0.000 2.104 274 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 274 D C 1.848 178.098 176.300 -0.083 0.000 0.994 274 D CA 1.339 55.327 54.000 -0.021 0.000 0.830 274 D CB -0.187 40.598 40.800 -0.025 0.000 0.959 274 D HN 0.340 nan 8.370 nan 0.000 0.452 275 E N -0.555 119.543 120.200 -0.171 0.000 2.046 275 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 275 E C 1.607 177.903 176.600 -0.507 0.000 0.982 275 E CA 1.046 57.179 56.400 -0.445 0.000 0.800 275 E CB -0.220 29.003 29.700 -0.795 0.000 0.756 275 E HN 0.260 nan 8.360 nan 0.000 0.449 276 F N -0.198 119.756 119.950 0.007 0.000 2.678 276 F HA 0.303 4.830 4.527 -0.000 0.000 0.291 276 F C 0.421 176.228 175.800 0.012 0.000 1.123 276 F CA -0.111 57.895 58.000 0.010 0.000 1.395 276 F CB 0.339 39.347 39.000 0.014 0.000 1.121 276 F HN -0.225 nan 8.300 nan 0.000 0.592 277 R N 0.162 120.748 120.500 0.145 0.000 3.333 277 R HA -0.158 4.182 4.340 -0.000 0.000 0.256 277 R C -0.386 175.974 176.300 0.101 0.000 1.010 277 R CA 0.528 56.682 56.100 0.090 0.000 0.680 277 R CB -2.562 27.770 30.300 0.054 0.000 1.102 277 R HN 0.285 nan 8.270 nan 0.000 0.440 278 A N -0.213 122.683 122.820 0.127 0.000 2.350 278 A HA 0.841 5.161 4.320 -0.000 0.000 0.318 278 A C -2.429 175.205 177.584 0.083 0.000 1.132 278 A CA -1.839 50.261 52.037 0.104 0.000 0.811 278 A CB 1.240 20.306 19.000 0.109 0.000 1.313 278 A HN -0.051 nan 8.150 nan 0.000 0.454 279 P HA 0.255 nan 4.420 nan 0.000 0.266 279 P C -0.705 176.702 177.300 0.179 0.000 1.215 279 P CA 0.655 63.833 63.100 0.130 0.000 0.763 279 P CB 0.589 32.450 31.700 0.268 0.000 0.806 280 T N 4.389 118.903 114.554 -0.067 0.000 2.812 280 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 280 T C -0.578 173.926 174.700 -0.326 0.000 0.990 280 T CA -0.131 61.952 62.100 -0.029 0.000 0.960 280 T CB 0.315 69.173 68.868 -0.016 0.000 0.948 280 T HN 0.021 nan 8.240 nan 0.000 0.438 281 F N 1.531 121.436 119.950 -0.075 0.000 2.579 281 F HA 0.804 5.331 4.527 -0.000 0.000 0.324 281 F C 0.001 175.717 175.800 -0.140 0.000 1.058 281 F CA -1.097 56.825 58.000 -0.130 0.000 0.944 281 F CB 1.786 40.679 39.000 -0.178 0.000 1.245 281 F HN 0.277 nan 8.300 nan 0.000 0.477 282 V N 2.229 122.097 119.914 -0.077 0.000 2.888 282 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 282 V C -2.107 173.841 176.094 -0.243 0.000 1.114 282 V CA -0.674 61.532 62.300 -0.156 0.000 0.940 282 V CB 2.017 33.690 31.823 -0.250 0.000 1.021 282 V HN 0.592 nan 8.190 nan 0.000 0.426 283 Y N 4.914 125.082 120.300 -0.219 0.000 2.342 283 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 283 Y C 0.284 176.102 175.900 -0.135 0.000 0.965 283 Y CA -0.345 57.650 58.100 -0.175 0.000 1.159 283 Y CB 1.509 39.936 38.460 -0.055 0.000 1.157 283 Y HN 0.733 nan 8.280 nan 0.000 0.486 284 Q N 6.615 126.480 119.800 0.108 0.000 2.369 284 Q HA 0.433 4.773 4.340 -0.000 0.000 0.247 284 Q C -0.567 175.743 176.000 0.516 0.000 1.083 284 Q CA -0.556 55.412 55.803 0.275 0.000 0.905 284 Q CB 0.333 29.239 28.738 0.281 0.000 1.305 284 Q HN 0.664 nan 8.270 nan 0.000 0.465 285 V N 1.355 121.548 119.914 0.464 0.000 3.336 285 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 285 V C 1.407 177.823 176.094 0.536 0.000 1.073 285 V CA 0.410 62.969 62.300 0.432 0.000 1.074 285 V CB 1.131 33.111 31.823 0.261 0.000 1.161 285 V HN 0.912 nan 8.190 nan 0.000 0.460 286 S N 1.326 117.302 115.700 0.459 0.000 2.374 286 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 286 S C 1.954 176.713 174.600 0.265 0.000 1.037 286 S CA 1.607 59.918 58.200 0.185 0.000 1.024 286 S CB -1.602 61.665 63.200 0.111 0.000 0.861 286 S HN 1.615 nan 8.310 nan 0.000 0.456 287 G N 1.638 110.626 108.800 0.314 0.000 2.440 287 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 287 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 287 G C 1.380 176.512 174.900 0.388 0.000 1.154 287 G CA 0.961 46.269 45.100 0.346 0.000 0.767 287 G HN 0.690 nan 8.290 nan 0.000 0.552 288 E N -0.695 119.742 120.200 0.394 0.000 2.051 288 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 288 E C 2.104 179.037 176.600 0.555 0.000 0.991 288 E CA 1.082 57.740 56.400 0.430 0.000 0.799 288 E CB -0.323 29.606 29.700 0.381 0.000 0.748 288 E HN 0.569 nan 8.360 nan 0.000 0.449 289 Y N 1.482 121.972 120.300 0.318 0.000 2.097 289 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 289 Y C 2.309 178.308 175.900 0.165 0.000 1.152 289 Y CA 1.797 59.967 58.100 0.115 0.000 1.136 289 Y CB -0.444 37.942 38.460 -0.123 0.000 0.975 289 Y HN 0.010 nan 8.280 nan 0.000 0.498 290 A N 1.330 124.292 122.820 0.235 0.000 1.883 290 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 290 A C 2.411 180.045 177.584 0.084 0.000 1.186 290 A CA 2.401 54.509 52.037 0.118 0.000 0.624 290 A CB -1.115 17.975 19.000 0.149 0.000 0.822 290 A HN 0.750 nan 8.150 nan 0.000 0.444 291 M N -1.761 117.932 119.600 0.156 0.000 2.175 291 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 291 M C 1.932 178.254 176.300 0.037 0.000 1.063 291 M CA 2.326 57.683 55.300 0.095 0.000 1.119 291 M CB -0.947 31.720 32.600 0.111 0.000 1.377 291 M HN 0.405 nan 8.290 nan 0.000 0.415 292 H N 0.369 119.510 119.070 0.119 0.000 2.321 292 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 292 H C 2.068 177.428 175.328 0.054 0.000 1.087 292 H CA 2.452 58.573 56.048 0.122 0.000 1.319 292 H CB -0.269 29.641 29.762 0.247 0.000 1.379 292 H HN 0.323 nan 8.280 nan 0.000 0.501 293 M N 0.160 119.808 119.600 0.081 0.000 2.117 293 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 293 M C 2.450 178.717 176.300 -0.055 0.000 1.065 293 M CA 1.644 56.912 55.300 -0.054 0.000 1.114 293 M CB -0.841 31.567 32.600 -0.320 0.000 1.361 293 M HN 0.339 nan 8.290 nan 0.000 0.408 294 G N -0.966 107.797 108.800 -0.060 0.000 2.446 294 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 294 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 294 G C 1.544 176.326 174.900 -0.198 0.000 1.168 294 G CA 1.185 46.217 45.100 -0.114 0.000 0.771 294 G HN 0.642 nan 8.290 nan 0.000 0.551 295 A N 0.452 123.217 122.820 -0.091 0.000 1.930 295 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 295 A C 2.405 179.949 177.584 -0.067 0.000 1.175 295 A CA 1.149 53.161 52.037 -0.042 0.000 0.627 295 A CB -0.280 18.793 19.000 0.122 0.000 0.815 295 A HN 0.384 nan 8.150 nan 0.000 0.443 296 I N -0.563 119.988 120.570 -0.032 0.000 2.202 296 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 296 I C 2.750 178.822 176.117 -0.075 0.000 1.091 296 I CA 1.442 62.730 61.300 -0.021 0.000 1.368 296 I CB -0.451 37.558 38.000 0.015 0.000 1.058 296 I HN 0.407 nan 8.210 nan 0.000 0.410 297 Q N 0.545 120.281 119.800 -0.107 0.000 2.181 297 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 297 Q C 1.680 177.550 176.000 -0.216 0.000 0.980 297 Q CA 1.558 57.285 55.803 -0.127 0.000 0.862 297 Q CB -0.372 28.299 28.738 -0.112 0.000 0.905 297 Q HN 0.608 nan 8.270 nan 0.000 0.429 298 N N -0.656 117.803 118.700 -0.402 0.000 2.512 298 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 298 N C 0.763 176.019 175.510 -0.424 0.000 1.073 298 N CA 0.231 52.876 53.050 -0.675 0.000 0.911 298 N CB 0.176 37.635 38.487 -1.712 0.000 0.964 298 N HN 0.365 nan 8.380 nan 0.000 0.447 299 G N 0.153 108.844 108.800 -0.183 0.000 2.153 299 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 299 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 299 G C 0.365 175.378 174.900 0.187 0.000 0.994 299 G CA 0.143 45.247 45.100 0.007 0.000 0.698 299 G HN 0.388 nan 8.290 nan 0.000 0.521 300 W N -0.454 120.843 121.300 -0.005 0.000 2.576 300 W HA 0.541 5.201 4.660 -0.000 0.000 0.270 300 W C 1.281 177.791 176.519 -0.015 0.000 1.255 300 W CA 0.163 57.501 57.345 -0.011 0.000 1.314 300 W CB -0.103 29.348 29.460 -0.016 0.000 1.101 300 W HN 0.215 nan 8.180 nan 0.000 0.595 301 L N -0.414 120.927 121.223 0.196 0.000 2.422 301 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 301 L C 0.244 177.152 176.870 0.063 0.000 0.984 301 L CA -1.130 53.775 54.840 0.107 0.000 0.819 301 L CB 1.550 43.665 42.059 0.093 0.000 1.330 301 L HN -0.345 nan 8.230 nan 0.000 0.410 302 A N 1.413 124.258 122.820 0.042 0.000 2.425 302 A HA 0.142 4.462 4.320 -0.000 0.000 0.242 302 A C 0.940 178.527 177.584 0.005 0.000 1.077 302 A CA -0.020 52.030 52.037 0.021 0.000 0.781 302 A CB 0.289 19.296 19.000 0.012 0.000 1.020 302 A HN 0.917 nan 8.150 nan 0.000 0.494 303 E N 0.770 120.966 120.200 -0.006 0.000 2.338 303 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 303 E C 2.023 178.585 176.600 -0.063 0.000 1.007 303 E CA 1.200 57.581 56.400 -0.031 0.000 0.849 303 E CB -0.066 29.623 29.700 -0.019 0.000 0.774 303 E HN 0.904 nan 8.360 nan 0.000 0.506 304 S N 0.227 115.901 115.700 -0.042 0.000 2.465 304 S HA -0.131 4.339 4.470 -0.000 0.000 0.241 304 S C 2.029 176.587 174.600 -0.070 0.000 1.000 304 S CA 0.776 58.944 58.200 -0.053 0.000 0.964 304 S CB -0.329 62.851 63.200 -0.032 0.000 0.763 304 S HN 0.127 nan 8.310 nan 0.000 0.512 305 V N 1.621 121.502 119.914 -0.055 0.000 2.568 305 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 305 V C 2.029 178.037 176.094 -0.145 0.000 1.072 305 V CA 1.662 63.942 62.300 -0.034 0.000 1.084 305 V CB -0.579 31.287 31.823 0.071 0.000 0.676 305 V HN 0.619 nan 8.190 nan 0.000 0.469 306 I N -0.866 119.536 120.570 -0.280 0.000 2.133 306 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 306 I C 2.354 178.283 176.117 -0.314 0.000 1.074 306 I CA 1.720 62.699 61.300 -0.535 0.000 1.342 306 I CB -0.524 37.045 38.000 -0.717 0.000 1.053 306 I HN 0.361 nan 8.210 nan 0.000 0.404 307 L N 1.085 122.192 121.223 -0.193 0.000 2.042 307 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 307 L C 2.439 179.245 176.870 -0.108 0.000 1.076 307 L CA 1.979 56.750 54.840 -0.115 0.000 0.749 307 L CB -0.746 41.267 42.059 -0.077 0.000 0.893 307 L HN 0.275 nan 8.230 nan 0.000 0.432 308 E N -0.818 119.315 120.200 -0.112 0.000 2.077 308 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 308 E C 2.217 178.726 176.600 -0.151 0.000 0.989 308 E CA 1.541 57.878 56.400 -0.105 0.000 0.800 308 E CB -0.164 29.491 29.700 -0.075 0.000 0.746 308 E HN 0.744 nan 8.360 nan 0.000 0.452 309 S N 0.259 115.848 115.700 -0.185 0.000 2.382 309 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 309 S C 2.049 176.427 174.600 -0.370 0.000 1.027 309 S CA 0.985 59.016 58.200 -0.282 0.000 0.991 309 S CB -0.446 62.562 63.200 -0.320 0.000 0.823 309 S HN 0.307 nan 8.310 nan 0.000 0.469 310 L N 0.883 122.022 121.223 -0.141 0.000 2.131 310 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 310 L C 2.959 179.833 176.870 0.006 0.000 1.087 310 L CA 1.351 56.228 54.840 0.062 0.000 0.767 310 L CB -1.157 40.962 42.059 0.101 0.000 0.917 310 L HN 0.333 nan 8.230 nan 0.000 0.441 311 T N 0.280 114.793 114.554 -0.068 0.000 2.759 311 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 311 T C 2.049 176.691 174.700 -0.097 0.000 1.042 311 T CA 1.336 63.400 62.100 -0.061 0.000 1.140 311 T CB -0.242 68.586 68.868 -0.067 0.000 0.864 311 T HN 0.441 nan 8.240 nan 0.000 0.455 312 A N 1.167 123.861 122.820 -0.209 0.000 1.917 312 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 312 A C 1.927 179.387 177.584 -0.207 0.000 1.182 312 A CA 1.517 53.398 52.037 -0.261 0.000 0.633 312 A CB -0.995 17.768 19.000 -0.396 0.000 0.819 312 A HN 0.455 nan 8.150 nan 0.000 0.448 313 F N 0.360 120.298 119.950 -0.020 0.000 2.134 313 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 313 F C 2.342 178.117 175.800 -0.041 0.000 1.097 313 F CA 1.445 59.432 58.000 -0.023 0.000 1.264 313 F CB -0.359 38.627 39.000 -0.022 0.000 1.001 313 F HN 0.077 nan 8.300 nan 0.000 0.479 314 K N 0.207 120.680 120.400 0.122 0.000 2.025 314 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 314 K C 2.225 178.832 176.600 0.012 0.000 1.049 314 K CA 1.023 57.335 56.287 0.041 0.000 0.933 314 K CB -0.738 31.772 32.500 0.016 0.000 0.714 314 K HN 0.212 nan 8.250 nan 0.000 0.438 315 R N 0.812 121.309 120.500 -0.005 0.000 2.091 315 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 315 R C 2.008 178.304 176.300 -0.007 0.000 1.136 315 R CA 1.495 57.584 56.100 -0.018 0.000 0.959 315 R CB -0.197 30.079 30.300 -0.041 0.000 0.856 315 R HN 0.167 nan 8.270 nan 0.000 0.437 316 A N -0.729 122.097 122.820 0.011 0.000 2.121 316 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 316 A C 1.474 179.080 177.584 0.037 0.000 1.154 316 A CA 1.385 53.440 52.037 0.030 0.000 0.679 316 A CB -0.158 18.882 19.000 0.067 0.000 0.795 316 A HN 0.640 nan 8.150 nan 0.000 0.458 317 G N -2.941 105.875 108.800 0.027 0.000 2.205 317 G HA2 0.227 4.187 3.960 -0.000 0.000 0.180 317 G HA3 0.227 4.187 3.960 -0.000 0.000 0.180 317 G C 0.318 175.207 174.900 -0.019 0.000 1.004 317 G CA 0.034 45.139 45.100 0.008 0.000 0.670 317 G HN 1.429 nan 8.290 nan 0.000 0.496 318 A N 0.475 123.287 122.820 -0.013 0.000 2.477 318 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 318 A C 1.140 178.605 177.584 -0.197 0.000 1.078 318 A CA 0.834 52.806 52.037 -0.108 0.000 0.770 318 A CB 0.322 19.278 19.000 -0.073 0.000 1.011 318 A HN 0.195 nan 8.150 nan 0.000 0.494 319 D N 1.636 121.801 120.400 -0.392 0.000 2.183 319 D HA 0.109 4.748 4.640 -0.000 0.000 0.205 319 D C 0.939 176.921 176.300 -0.530 0.000 0.962 319 D CA 1.685 55.412 54.000 -0.456 0.000 0.849 319 D CB 0.285 40.754 40.800 -0.552 0.000 0.978 319 D HN 0.674 nan 8.370 nan 0.000 0.488 320 G N 0.061 108.363 108.800 -0.830 0.000 2.659 320 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 320 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 320 G C -1.329 173.431 174.900 -0.233 0.000 1.369 320 G CA -0.570 44.282 45.100 -0.414 0.000 0.937 320 G HN -0.021 nan 8.290 nan 0.000 0.485 321 I N 0.735 121.219 120.570 -0.143 0.000 2.478 321 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 321 I C -0.866 175.088 176.117 -0.273 0.000 1.042 321 I CA -0.631 60.517 61.300 -0.253 0.000 1.067 321 I CB 2.177 40.042 38.000 -0.225 0.000 1.233 321 I HN 0.122 nan 8.210 nan 0.000 0.431 322 L N 5.622 126.593 121.223 -0.420 0.000 2.315 322 L HA 0.512 4.852 4.340 -0.000 0.000 0.283 322 L C 0.385 176.887 176.870 -0.614 0.000 1.089 322 L CA 0.397 54.849 54.840 -0.646 0.000 0.833 322 L CB 0.897 42.273 42.059 -1.139 0.000 1.170 322 L HN 0.606 nan 8.230 nan 0.000 0.442 323 T N 1.448 115.715 114.554 -0.478 0.000 3.071 323 T HA 0.352 4.702 4.350 -0.000 0.000 0.311 323 T C 0.651 175.138 174.700 -0.355 0.000 1.042 323 T CA -0.409 61.527 62.100 -0.273 0.000 1.028 323 T CB 0.464 69.345 68.868 0.023 0.000 1.068 323 T HN 0.392 nan 8.240 nan 0.000 0.451 324 Y N 3.091 123.303 120.300 -0.146 0.000 2.569 324 Y HA 0.117 4.667 4.550 -0.000 0.000 0.293 324 Y C 1.328 177.066 175.900 -0.270 0.000 1.144 324 Y CA 0.523 58.394 58.100 -0.383 0.000 1.321 324 Y CB -0.418 37.548 38.460 -0.823 0.000 0.982 324 Y HN 0.639 nan 8.280 nan 0.000 0.558 325 F N -0.724 119.359 119.950 0.222 0.000 2.811 325 F HA 0.179 4.706 4.527 -0.000 0.000 0.301 325 F C 2.132 177.973 175.800 0.068 0.000 1.151 325 F CA -0.062 58.069 58.000 0.218 0.000 1.412 325 F CB -0.748 38.380 39.000 0.214 0.000 1.113 325 F HN 0.039 nan 8.300 nan 0.000 0.579 326 A N 0.335 123.216 122.820 0.101 0.000 1.892 326 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 326 A C 2.444 180.042 177.584 0.023 0.000 1.188 326 A CA 1.985 54.021 52.037 -0.002 0.000 0.631 326 A CB -0.573 18.330 19.000 -0.162 0.000 0.822 326 A HN 0.342 nan 8.150 nan 0.000 0.447 327 K N -0.562 119.854 120.400 0.026 0.000 2.025 327 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 327 K C 2.312 179.001 176.600 0.148 0.000 1.049 327 K CA 1.533 57.884 56.287 0.107 0.000 0.933 327 K CB -0.253 32.365 32.500 0.197 0.000 0.714 327 K HN 0.684 nan 8.250 nan 0.000 0.438 328 Q N -0.008 119.910 119.800 0.197 0.000 2.061 328 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 328 Q C 2.163 178.238 176.000 0.124 0.000 0.984 328 Q CA 1.677 57.594 55.803 0.190 0.000 0.846 328 Q CB -0.271 28.642 28.738 0.292 0.000 0.902 328 Q HN 0.382 nan 8.270 nan 0.000 0.421 329 A N 1.478 124.372 122.820 0.124 0.000 1.858 329 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 329 A C 2.418 180.032 177.584 0.050 0.000 1.190 329 A CA 1.653 53.729 52.037 0.065 0.000 0.617 329 A CB -0.936 18.106 19.000 0.070 0.000 0.827 329 A HN 0.403 nan 8.150 nan 0.000 0.443 330 A N -0.266 122.588 122.820 0.056 0.000 1.908 330 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 330 A C 1.919 179.534 177.584 0.052 0.000 1.181 330 A CA 1.886 53.952 52.037 0.047 0.000 0.627 330 A CB -0.652 18.378 19.000 0.050 0.000 0.818 330 A HN 0.656 nan 8.150 nan 0.000 0.445 331 E N -0.479 119.761 120.200 0.068 0.000 2.049 331 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 331 E C 2.271 178.898 176.600 0.045 0.000 1.007 331 E CA 1.641 58.078 56.400 0.062 0.000 0.809 331 E CB -0.250 29.496 29.700 0.077 0.000 0.749 331 E HN 0.750 nan 8.360 nan 0.000 0.450 332 Q N 0.116 119.940 119.800 0.040 0.000 2.297 332 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 332 Q C 2.179 178.191 176.000 0.019 0.000 0.981 332 Q CA 0.771 56.588 55.803 0.024 0.000 0.876 332 Q CB 0.001 28.746 28.738 0.012 0.000 0.921 332 Q HN 0.333 nan 8.270 nan 0.000 0.446 333 L N -0.781 120.455 121.223 0.022 0.000 2.062 333 L HA -0.095 4.245 4.340 -0.000 0.000 0.202 333 L C 1.957 178.837 176.870 0.017 0.000 1.079 333 L CA 0.550 55.400 54.840 0.017 0.000 0.755 333 L CB -0.158 41.910 42.059 0.016 0.000 0.913 333 L HN 0.256 nan 8.230 nan 0.000 0.445 334 R N 0.238 120.750 120.500 0.020 0.000 1.368 334 R HA -0.268 4.072 4.340 -0.000 0.000 0.041 334 R C 0.435 176.748 176.300 0.022 0.000 0.958 334 R CA 2.031 58.146 56.100 0.024 0.000 1.925 334 R CB -1.070 29.249 30.300 0.031 0.000 0.221 334 R HN 0.287 nan 8.270 nan 0.000 0.717 335 R N 0.875 121.388 120.500 0.021 0.000 2.210 335 R HA 0.480 4.820 4.340 -0.000 0.000 0.338 335 R C 0.444 176.753 176.300 0.015 0.000 1.062 335 R CA 0.495 56.606 56.100 0.019 0.000 0.902 335 R CB 1.267 31.579 30.300 0.019 0.000 1.050 335 R HN 0.618 nan 8.270 nan 0.000 0.461 336 G N 0.000 108.809 108.800 0.015 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