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 2c14_1_A DATA FIRST_RESID 3 DATA SEQUENCE FTPANRAYPY TRLRRNRRDD FSRRLVRENV LTVDDLILPV FVLDGVNQRE DATA SEQUENCE SIPSMPGVER LSIDQLLIEA EEWVALGIPA LALFPVTPVE KKSLDAAEAY DATA SEQUENCE NPEGIAQRAT RALRERFPEL GIITDVALDP FTTHGQDGIL DDDGYVLNDV DATA SEQUENCE SIDVLVRQAL SHAEAGAQVV APSDMMDGRI GAIREALESA GHTNVRVMAY DATA SEQUENCE SAXYASAYYG PFRDAVGSAS NLGKGNKATY QMDPANSDEA LHEVAADLAE DATA SEQUENCE GADMVMVKPG MPYLDIVRRV KDEFRAPTFV YQVSGEYAMH MGAIQNGWLA DATA SEQUENCE ESVILESLTA FKRAGADGIL TYFAKQAAEQ LRRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.000 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 T N 4.814 118.936 114.554 -0.721 0.000 2.772 4 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 4 T C -2.275 171.824 174.700 -1.003 0.000 0.994 4 T CA -1.819 59.876 62.100 -0.675 0.000 0.951 4 T CB 1.616 70.308 68.868 -0.293 0.000 0.933 4 T HN 0.419 nan 8.240 nan 0.000 0.447 5 P HA 0.147 nan 4.420 nan 0.000 0.225 5 P C 0.959 178.126 177.300 -0.222 0.000 1.148 5 P CA 1.057 63.856 63.100 -0.500 0.000 0.779 5 P CB -0.136 31.477 31.700 -0.144 0.000 0.780 6 A N -1.034 121.660 122.820 -0.211 0.000 2.832 6 A HA -0.272 4.048 4.320 -0.000 0.000 0.280 6 A C 0.687 178.239 177.584 -0.054 0.000 1.464 6 A CA 0.847 52.816 52.037 -0.113 0.000 0.804 6 A CB -2.772 16.173 19.000 -0.092 0.000 1.020 6 A HN 0.319 nan 8.150 nan 0.000 0.563 7 N N -2.029 116.646 118.700 -0.041 0.000 2.714 7 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 7 N C 0.027 175.555 175.510 0.030 0.000 1.117 7 N CA 1.785 54.834 53.050 -0.002 0.000 0.719 7 N CB -1.160 37.322 38.487 -0.008 0.000 1.081 7 N HN 0.945 nan 8.380 nan 0.000 0.557 8 R N 0.451 120.974 120.500 0.039 0.000 2.489 8 R HA 0.453 4.793 4.340 -0.000 0.000 0.287 8 R C 0.385 176.749 176.300 0.106 0.000 1.053 8 R CA 0.718 56.863 56.100 0.075 0.000 1.036 8 R CB 0.667 31.014 30.300 0.078 0.000 0.966 8 R HN 0.263 nan 8.270 nan 0.000 0.432 9 A N 3.174 126.082 122.820 0.146 0.000 2.459 9 A HA 0.199 4.519 4.320 -0.000 0.000 0.296 9 A C -1.383 176.294 177.584 0.155 0.000 1.039 9 A CA -0.767 51.367 52.037 0.160 0.000 0.698 9 A CB 0.784 19.884 19.000 0.167 0.000 1.261 9 A HN 0.739 nan 8.150 nan 0.000 0.405 10 Y N 4.688 124.990 120.300 0.003 0.000 2.811 10 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 10 Y C -1.015 174.768 175.900 -0.195 0.000 1.247 10 Y CA 0.118 58.176 58.100 -0.069 0.000 1.526 10 Y CB 0.884 39.313 38.460 -0.053 0.000 1.284 10 Y HN 0.553 nan 8.280 nan 0.000 0.586 11 P HA -0.004 nan 4.420 nan 0.000 0.267 11 P C 0.483 177.465 177.300 -0.530 0.000 1.289 11 P CA 0.611 63.032 63.100 -1.132 0.000 0.866 11 P CB 0.137 31.097 31.700 -1.233 0.000 1.309 12 Y N 1.108 121.308 120.300 -0.168 0.000 2.128 12 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 12 Y C 1.285 177.162 175.900 -0.039 0.000 1.154 12 Y CA 0.997 59.048 58.100 -0.081 0.000 1.149 12 Y CB -1.773 36.657 38.460 -0.050 0.000 0.976 12 Y HN -0.133 nan 8.280 nan 0.000 0.505 13 T N 2.999 117.626 114.554 0.121 0.000 2.733 13 T HA 0.467 4.817 4.350 -0.000 0.000 0.294 13 T C -0.145 174.614 174.700 0.099 0.000 0.956 13 T CA -0.650 61.510 62.100 0.101 0.000 0.987 13 T CB 0.450 69.385 68.868 0.113 0.000 0.920 13 T HN 0.072 nan 8.240 nan 0.000 0.470 14 R N 3.357 123.906 120.500 0.081 0.000 2.371 14 R HA 0.345 4.685 4.340 -0.000 0.000 0.312 14 R C 0.823 177.164 176.300 0.068 0.000 0.980 14 R CA -0.474 55.689 56.100 0.104 0.000 0.867 14 R CB 0.975 31.322 30.300 0.079 0.000 1.163 14 R HN 0.577 nan 8.270 nan 0.000 0.492 15 L N 1.962 123.223 121.223 0.063 0.000 2.362 15 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 15 L C 1.898 178.775 176.870 0.013 0.000 1.134 15 L CA 1.160 56.020 54.840 0.033 0.000 0.807 15 L CB -0.164 41.911 42.059 0.027 0.000 0.927 15 L HN 0.430 nan 8.230 nan 0.000 0.447 16 R N -0.241 120.270 120.500 0.018 0.000 2.285 16 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 16 R C 2.218 178.514 176.300 -0.007 0.000 1.068 16 R CA 0.493 56.594 56.100 0.002 0.000 1.004 16 R CB -0.156 30.149 30.300 0.009 0.000 0.873 16 R HN 0.398 nan 8.270 nan 0.000 0.467 17 R N 0.521 121.021 120.500 0.001 0.000 2.073 17 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 17 R C 1.603 177.877 176.300 -0.044 0.000 1.134 17 R CA 1.232 57.328 56.100 -0.007 0.000 0.952 17 R CB -0.318 29.988 30.300 0.010 0.000 0.850 17 R HN 0.224 nan 8.270 nan 0.000 0.433 18 N N 0.854 119.523 118.700 -0.052 0.000 2.381 18 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 18 N C 1.425 176.857 175.510 -0.128 0.000 1.025 18 N CA 0.964 53.953 53.050 -0.102 0.000 0.888 18 N CB -0.077 38.366 38.487 -0.074 0.000 0.965 18 N HN 0.274 nan 8.380 nan 0.000 0.438 19 R N 0.163 120.612 120.500 -0.084 0.000 2.299 19 R HA 0.112 4.452 4.340 -0.000 0.000 0.197 19 R C 1.786 178.039 176.300 -0.079 0.000 0.971 19 R CA 0.032 56.085 56.100 -0.078 0.000 1.030 19 R CB 0.121 30.393 30.300 -0.048 0.000 0.932 19 R HN 0.012 nan 8.270 nan 0.000 0.477 20 R N 1.434 121.886 120.500 -0.081 0.000 2.081 20 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 20 R C -0.135 176.134 176.300 -0.052 0.000 1.131 20 R CA 1.493 57.563 56.100 -0.050 0.000 0.960 20 R CB 0.032 30.317 30.300 -0.025 0.000 0.856 20 R HN 0.074 nan 8.270 nan 0.000 0.436 21 D N -1.204 119.121 120.400 -0.125 0.000 2.457 21 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 21 D C -0.196 176.008 176.300 -0.159 0.000 1.041 21 D CA -0.410 53.534 54.000 -0.093 0.000 0.861 21 D CB 1.658 42.465 40.800 0.011 0.000 1.394 21 D HN -0.039 nan 8.370 nan 0.000 0.473 22 D N 0.637 121.016 120.400 -0.035 0.000 2.133 22 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 22 D C 1.902 178.176 176.300 -0.043 0.000 0.997 22 D CA 1.522 55.509 54.000 -0.023 0.000 0.840 22 D CB -0.091 40.730 40.800 0.034 0.000 0.947 22 D HN 0.477 nan 8.370 nan 0.000 0.452 23 F N 0.644 120.595 119.950 0.002 0.000 2.171 23 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 23 F C 2.331 178.133 175.800 0.003 0.000 1.090 23 F CA 1.663 59.664 58.000 0.003 0.000 1.293 23 F CB -1.161 37.840 39.000 0.003 0.000 1.013 23 F HN 0.026 nan 8.300 nan 0.000 0.486 24 S N 0.854 115.778 115.700 -1.292 0.000 2.395 24 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 24 S C 1.940 176.325 174.600 -0.358 0.000 1.027 24 S CA 0.402 58.062 58.200 -0.900 0.000 0.965 24 S CB -0.694 61.899 63.200 -1.011 0.000 0.812 24 S HN 0.504 nan 8.310 nan 0.000 0.482 25 R N 1.686 122.017 120.500 -0.283 0.000 2.136 25 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 25 R C 2.672 178.923 176.300 -0.083 0.000 1.131 25 R CA 2.089 58.111 56.100 -0.130 0.000 0.937 25 R CB -0.496 29.745 30.300 -0.097 0.000 0.863 25 R HN 0.431 nan 8.270 nan 0.000 0.435 26 R N 0.568 121.031 120.500 -0.061 0.000 2.096 26 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 26 R C 2.404 178.702 176.300 -0.004 0.000 1.127 26 R CA 1.162 57.254 56.100 -0.013 0.000 0.968 26 R CB -0.347 29.968 30.300 0.025 0.000 0.861 26 R HN 0.235 nan 8.270 nan 0.000 0.440 27 L N 0.118 121.335 121.223 -0.010 0.000 2.072 27 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 27 L C 2.213 179.079 176.870 -0.006 0.000 1.079 27 L CA 0.931 55.779 54.840 0.013 0.000 0.752 27 L CB -0.296 41.787 42.059 0.040 0.000 0.906 27 L HN 0.162 nan 8.230 nan 0.000 0.436 28 V N -2.577 117.317 119.914 -0.033 0.000 3.608 28 V HA 0.065 4.185 4.120 -0.000 0.000 0.269 28 V C 1.297 177.377 176.094 -0.024 0.000 1.245 28 V CA -0.270 62.014 62.300 -0.027 0.000 1.138 28 V CB -0.706 31.094 31.823 -0.037 0.000 0.841 28 V HN 0.265 nan 8.190 nan 0.000 0.451 29 R N 1.416 121.900 120.500 -0.027 0.000 2.486 29 R HA -0.024 4.316 4.340 -0.000 0.000 0.303 29 R C 1.019 177.308 176.300 -0.017 0.000 0.958 29 R CA 0.712 56.798 56.100 -0.024 0.000 1.077 29 R CB 0.208 30.495 30.300 -0.022 0.000 0.921 29 R HN 0.594 nan 8.270 nan 0.000 0.406 30 E N 2.445 122.633 120.200 -0.020 0.000 2.299 30 E HA 0.009 4.358 4.350 -0.000 0.000 0.193 30 E C -0.223 176.368 176.600 -0.015 0.000 0.998 30 E CA 0.512 56.903 56.400 -0.016 0.000 0.851 30 E CB 0.269 29.957 29.700 -0.019 0.000 0.795 30 E HN 0.557 nan 8.360 nan 0.000 0.492 31 N N -0.196 118.493 118.700 -0.017 0.000 2.367 31 N HA 0.256 4.996 4.740 -0.000 0.000 0.278 31 N C -1.497 174.003 175.510 -0.016 0.000 1.117 31 N CA -0.319 52.721 53.050 -0.016 0.000 0.867 31 N CB 2.790 41.266 38.487 -0.019 0.000 1.649 31 N HN -0.227 nan 8.380 nan 0.000 0.479 32 V N 1.547 121.453 119.914 -0.013 0.000 2.709 32 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 32 V C -0.358 175.731 176.094 -0.009 0.000 1.062 32 V CA -0.842 61.452 62.300 -0.011 0.000 0.901 32 V CB 2.325 34.144 31.823 -0.007 0.000 1.003 32 V HN 0.525 nan 8.190 nan 0.000 0.425 33 L N 4.822 126.041 121.223 -0.007 0.000 2.305 33 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 33 L C 0.505 177.373 176.870 -0.003 0.000 1.085 33 L CA 0.876 55.715 54.840 -0.003 0.000 0.813 33 L CB 1.398 43.458 42.059 0.003 0.000 1.157 33 L HN 0.999 nan 8.230 nan 0.000 0.436 34 T N 0.947 115.498 114.554 -0.004 0.000 2.910 34 T HA 0.267 4.617 4.350 -0.000 0.000 0.287 34 T C 0.818 175.517 174.700 -0.002 0.000 1.050 34 T CA -0.131 61.968 62.100 -0.002 0.000 1.011 34 T CB 1.227 70.093 68.868 -0.002 0.000 1.195 34 T HN 0.357 nan 8.240 nan 0.000 0.540 35 V N 0.776 120.690 119.914 0.001 0.000 2.720 35 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 35 V C 1.728 177.817 176.094 -0.007 0.000 1.082 35 V CA 2.118 64.417 62.300 -0.000 0.000 1.101 35 V CB -1.081 30.746 31.823 0.007 0.000 0.693 35 V HN 0.878 nan 8.190 nan 0.000 0.479 36 D N 0.294 120.691 120.400 -0.005 0.000 2.263 36 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 36 D C 1.539 177.832 176.300 -0.011 0.000 0.971 36 D CA 1.262 55.259 54.000 -0.005 0.000 0.867 36 D CB -0.232 40.566 40.800 -0.003 0.000 0.929 36 D HN 0.546 nan 8.370 nan 0.000 0.492 37 D N -0.161 120.225 120.400 -0.023 0.000 2.340 37 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 37 D C 0.446 176.719 176.300 -0.044 0.000 1.039 37 D CA 0.133 54.107 54.000 -0.043 0.000 0.866 37 D CB 0.623 41.398 40.800 -0.042 0.000 0.913 37 D HN 0.238 nan 8.370 nan 0.000 0.523 38 L N 1.044 122.242 121.223 -0.040 0.000 2.307 38 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 38 L C -0.138 176.669 176.870 -0.105 0.000 1.023 38 L CA -0.593 54.205 54.840 -0.070 0.000 0.810 38 L CB 2.120 44.144 42.059 -0.058 0.000 1.231 38 L HN -0.322 nan 8.230 nan 0.000 0.423 39 I N 3.960 124.431 120.570 -0.165 0.000 2.466 39 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 39 I C -0.870 175.050 176.117 -0.329 0.000 1.026 39 I CA -0.654 60.511 61.300 -0.224 0.000 1.078 39 I CB 2.465 40.331 38.000 -0.223 0.000 1.249 39 I HN 0.358 nan 8.210 nan 0.000 0.429 40 L N 9.831 130.831 121.223 -0.372 0.000 2.255 40 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 40 L C -2.536 174.044 176.870 -0.484 0.000 1.046 40 L CA -1.728 52.817 54.840 -0.491 0.000 0.816 40 L CB 0.657 42.315 42.059 -0.668 0.000 1.197 40 L HN 0.236 nan 8.230 nan 0.000 0.427 41 P HA 0.312 nan 4.420 nan 0.000 0.279 41 P C -1.337 175.746 177.300 -0.361 0.000 1.239 41 P CA -0.244 62.647 63.100 -0.348 0.000 0.789 41 P CB 1.383 32.784 31.700 -0.498 0.000 0.933 42 V N 3.700 123.466 119.914 -0.246 0.000 2.709 42 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 42 V C -0.634 175.348 176.094 -0.186 0.000 1.062 42 V CA -0.477 61.684 62.300 -0.231 0.000 0.901 42 V CB 1.521 33.283 31.823 -0.103 0.000 1.003 42 V HN 0.298 nan 8.190 nan 0.000 0.425 43 F N 3.121 123.166 119.950 0.160 0.000 2.405 43 F HA 0.595 5.122 4.527 -0.000 0.000 0.355 43 F C 0.193 176.044 175.800 0.085 0.000 1.121 43 F CA -0.756 57.310 58.000 0.110 0.000 1.112 43 F CB 1.511 40.518 39.000 0.011 0.000 1.126 43 F HN 0.144 nan 8.300 nan 0.000 0.481 44 V N 5.504 125.561 119.914 0.238 0.000 2.384 44 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 44 V C 0.066 176.228 176.094 0.114 0.000 1.020 44 V CA -0.810 61.580 62.300 0.151 0.000 0.850 44 V CB 1.322 33.211 31.823 0.111 0.000 0.987 44 V HN 0.566 nan 8.190 nan 0.000 0.436 45 L N 2.863 124.140 121.223 0.091 0.000 2.379 45 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 45 L C 0.457 177.358 176.870 0.051 0.000 1.084 45 L CA -0.529 54.346 54.840 0.058 0.000 0.802 45 L CB 1.019 43.105 42.059 0.045 0.000 1.175 45 L HN 0.534 nan 8.230 nan 0.000 0.448 46 D N 0.437 120.861 120.400 0.039 0.000 2.361 46 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 46 D C 0.437 176.753 176.300 0.027 0.000 1.200 46 D CA 1.318 55.338 54.000 0.034 0.000 0.915 46 D CB 1.190 42.007 40.800 0.028 0.000 1.170 46 D HN 0.725 nan 8.370 nan 0.000 0.444 47 G N -0.579 108.235 108.800 0.023 0.000 2.627 47 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.214 47 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.214 47 G C -1.194 173.718 174.900 0.019 0.000 1.331 47 G CA -0.227 44.884 45.100 0.018 0.000 0.891 47 G HN 0.674 nan 8.290 nan 0.000 0.539 48 V N 0.637 120.560 119.914 0.015 0.000 2.709 48 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 48 V C 0.863 176.965 176.094 0.013 0.000 1.062 48 V CA 0.354 62.662 62.300 0.014 0.000 0.901 48 V CB 1.585 33.414 31.823 0.010 0.000 1.003 48 V HN 1.623 nan 8.190 nan 0.000 0.425 49 N N 2.652 121.360 118.700 0.014 0.000 2.738 49 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 49 N C -0.408 175.110 175.510 0.015 0.000 1.047 49 N CA 0.154 53.212 53.050 0.012 0.000 0.707 49 N CB -0.021 38.471 38.487 0.008 0.000 0.937 49 N HN 0.716 nan 8.380 nan 0.000 0.545 50 Q N 1.150 120.962 119.800 0.020 0.000 2.322 50 Q HA 0.440 4.780 4.340 -0.000 0.000 0.265 50 Q C -0.374 175.644 176.000 0.030 0.000 0.985 50 Q CA -0.056 55.760 55.803 0.021 0.000 0.849 50 Q CB 1.658 30.410 28.738 0.022 0.000 1.274 50 Q HN 0.301 nan 8.270 nan 0.000 0.449 51 R N 1.485 122.001 120.500 0.027 0.000 2.538 51 R HA 0.516 4.856 4.340 -0.000 0.000 0.292 51 R C -0.722 175.593 176.300 0.025 0.000 1.008 51 R CA -0.508 55.613 56.100 0.035 0.000 0.896 51 R CB 2.155 32.476 30.300 0.036 0.000 1.187 51 R HN 0.491 nan 8.270 nan 0.000 0.440 52 E N 1.344 121.559 120.200 0.026 0.000 2.260 52 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 52 E C -0.912 175.689 176.600 0.002 0.000 0.887 52 E CA -0.566 55.837 56.400 0.005 0.000 0.777 52 E CB 2.472 32.163 29.700 -0.014 0.000 1.205 52 E HN 0.352 nan 8.360 nan 0.000 0.414 53 S N 1.945 117.645 115.700 -0.001 0.000 2.573 53 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 53 S C 0.155 174.732 174.600 -0.038 0.000 1.346 53 S CA -0.011 58.186 58.200 -0.004 0.000 1.034 53 S CB 0.262 63.463 63.200 0.003 0.000 0.879 53 S HN 0.332 nan 8.310 nan 0.000 0.528 54 I N 3.887 124.430 120.570 -0.045 0.000 2.420 54 I HA 0.256 4.426 4.170 -0.000 0.000 0.282 54 I C -1.880 174.205 176.117 -0.054 0.000 1.019 54 I CA -2.011 59.234 61.300 -0.091 0.000 1.130 54 I CB 1.893 39.795 38.000 -0.164 0.000 1.262 54 I HN 0.432 nan 8.210 nan 0.000 0.454 55 P HA -0.173 nan 4.420 nan 0.000 0.215 55 P C 1.445 178.731 177.300 -0.022 0.000 1.153 55 P CA 1.207 64.288 63.100 -0.030 0.000 0.853 55 P CB 0.181 31.860 31.700 -0.034 0.000 0.788 56 S N -2.263 113.415 115.700 -0.036 0.000 2.561 56 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 56 S C 0.972 175.581 174.600 0.015 0.000 0.977 56 S CA 0.410 58.601 58.200 -0.016 0.000 0.926 56 S CB -0.818 62.367 63.200 -0.026 0.000 0.769 56 S HN 0.062 nan 8.310 nan 0.000 0.533 57 M N 2.651 122.259 119.600 0.014 0.000 2.488 57 M HA 0.367 4.847 4.480 -0.000 0.000 0.204 57 M C -2.985 173.419 176.300 0.173 0.000 0.969 57 M CA -1.942 53.427 55.300 0.115 0.000 0.720 57 M CB 1.520 34.094 32.600 -0.043 0.000 1.427 57 M HN -0.114 nan 8.290 nan 0.000 0.427 58 P HA 0.054 nan 4.420 nan 0.000 0.263 58 P C 1.013 178.430 177.300 0.195 0.000 1.195 58 P CA 1.286 64.453 63.100 0.113 0.000 0.762 58 P CB 0.682 32.411 31.700 0.048 0.000 0.799 59 G N 1.515 110.402 108.800 0.145 0.000 2.175 59 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 59 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 59 G C -0.156 174.832 174.900 0.146 0.000 0.982 59 G CA -0.113 45.087 45.100 0.167 0.000 0.641 59 G HN 0.540 nan 8.290 nan 0.000 0.527 60 V N 0.854 120.829 119.914 0.102 0.000 2.435 60 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 60 V C 0.072 176.217 176.094 0.086 0.000 1.030 60 V CA -0.681 61.656 62.300 0.062 0.000 0.881 60 V CB 1.774 33.574 31.823 -0.039 0.000 0.983 60 V HN 0.340 nan 8.190 nan 0.000 0.445 61 E N 3.199 123.478 120.200 0.131 0.000 2.199 61 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 61 E C -0.861 175.844 176.600 0.175 0.000 0.899 61 E CA -0.928 55.544 56.400 0.120 0.000 0.772 61 E CB 2.301 32.068 29.700 0.112 0.000 1.155 61 E HN 0.557 nan 8.360 nan 0.000 0.408 62 R N 2.458 123.032 120.500 0.124 0.000 2.340 62 R HA 0.394 4.734 4.340 -0.000 0.000 0.300 62 R C -0.390 175.983 176.300 0.122 0.000 1.069 62 R CA -0.090 56.101 56.100 0.152 0.000 0.984 62 R CB 0.395 30.727 30.300 0.055 0.000 1.003 62 R HN 0.290 nan 8.270 nan 0.000 0.459 63 L N 1.675 122.985 121.223 0.146 0.000 2.386 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 63 L C 0.328 177.256 176.870 0.096 0.000 0.993 63 L CA -0.966 53.942 54.840 0.114 0.000 0.819 63 L CB 2.178 44.320 42.059 0.138 0.000 1.294 63 L HN 0.738 nan 8.230 nan 0.000 0.414 64 S N 1.268 117.008 115.700 0.067 0.000 2.589 64 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 64 S C 1.242 175.878 174.600 0.060 0.000 1.342 64 S CA -0.553 57.681 58.200 0.057 0.000 1.005 64 S CB 0.917 64.140 63.200 0.039 0.000 0.909 64 S HN 0.540 nan 8.310 nan 0.000 0.555 65 I N 1.606 122.209 120.570 0.055 0.000 2.194 65 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 65 I C 2.514 178.660 176.117 0.048 0.000 1.093 65 I CA 1.971 63.305 61.300 0.057 0.000 1.355 65 I CB -0.640 37.389 38.000 0.048 0.000 1.046 65 I HN 0.859 nan 8.210 nan 0.000 0.413 66 D N 0.521 120.941 120.400 0.032 0.000 2.123 66 D HA -0.257 4.383 4.640 -0.000 0.000 0.196 66 D C 1.844 178.153 176.300 0.016 0.000 0.992 66 D CA 1.386 55.398 54.000 0.020 0.000 0.833 66 D CB -0.534 40.273 40.800 0.012 0.000 0.954 66 D HN 0.391 nan 8.370 nan 0.000 0.455 67 Q N 0.023 119.835 119.800 0.020 0.000 2.123 67 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 67 Q C 2.510 178.504 176.000 -0.011 0.000 0.966 67 Q CA 0.201 56.008 55.803 0.006 0.000 0.845 67 Q CB -0.606 28.146 28.738 0.023 0.000 0.907 67 Q HN 0.314 nan 8.270 nan 0.000 0.439 68 L N 0.833 122.076 121.223 0.034 0.000 2.013 68 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 68 L C 2.140 179.003 176.870 -0.011 0.000 1.073 68 L CA 1.609 56.480 54.840 0.051 0.000 0.753 68 L CB -0.709 41.428 42.059 0.130 0.000 0.890 68 L HN 0.157 nan 8.230 nan 0.000 0.432 69 L N -1.317 119.939 121.223 0.054 0.000 2.083 69 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 69 L C 2.479 179.405 176.870 0.093 0.000 1.083 69 L CA 1.420 56.345 54.840 0.143 0.000 0.752 69 L CB -0.424 41.695 42.059 0.100 0.000 0.899 69 L HN 0.310 nan 8.230 nan 0.000 0.433 70 I N -0.551 120.007 120.570 -0.020 0.000 2.142 70 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 70 I C 2.583 178.568 176.117 -0.221 0.000 1.078 70 I CA 1.137 62.396 61.300 -0.068 0.000 1.343 70 I CB -0.330 37.633 38.000 -0.061 0.000 1.046 70 I HN 0.238 nan 8.210 nan 0.000 0.405 71 E N 0.991 120.956 120.200 -0.391 0.000 2.110 71 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 71 E C 2.300 178.081 176.600 -1.365 0.000 0.988 71 E CA 1.400 57.323 56.400 -0.795 0.000 0.804 71 E CB -0.367 28.823 29.700 -0.851 0.000 0.745 71 E HN 0.517 nan 8.360 nan 0.000 0.458 72 A N 1.412 123.558 122.820 -1.123 0.000 2.019 72 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 72 A C 2.007 179.135 177.584 -0.760 0.000 1.164 72 A CA 1.379 52.868 52.037 -0.913 0.000 0.644 72 A CB -0.448 18.220 19.000 -0.554 0.000 0.805 72 A HN 0.236 nan 8.150 nan 0.000 0.449 73 E N -0.664 119.295 120.200 -0.402 0.000 2.070 73 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 73 E C 2.022 178.514 176.600 -0.181 0.000 1.004 73 E CA 1.654 57.976 56.400 -0.130 0.000 0.805 73 E CB -0.124 29.593 29.700 0.027 0.000 0.744 73 E HN 0.830 nan 8.360 nan 0.000 0.451 74 E N -0.214 119.820 120.200 -0.278 0.000 2.072 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 74 E C 1.771 178.349 176.600 -0.036 0.000 0.985 74 E CA 1.099 57.398 56.400 -0.168 0.000 0.801 74 E CB 0.020 29.598 29.700 -0.203 0.000 0.750 74 E HN 0.300 nan 8.360 nan 0.000 0.452 75 W N 0.148 121.379 121.300 -0.115 0.000 2.358 75 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 75 W C 2.131 178.562 176.519 -0.146 0.000 1.208 75 W CA 0.387 57.656 57.345 -0.128 0.000 1.274 75 W CB -1.252 28.111 29.460 -0.161 0.000 1.138 75 W HN 0.055 nan 8.180 nan 0.000 0.515 76 V N 0.968 120.869 119.914 -0.023 0.000 2.358 76 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 76 V C 2.581 178.676 176.094 0.002 0.000 1.047 76 V CA 2.221 64.484 62.300 -0.062 0.000 1.035 76 V CB -1.496 30.217 31.823 -0.184 0.000 0.658 76 V HN 0.129 nan 8.190 nan 0.000 0.452 77 A N -0.364 122.458 122.820 0.003 0.000 1.933 77 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 77 A C 2.128 179.732 177.584 0.035 0.000 1.175 77 A CA 1.542 53.593 52.037 0.023 0.000 0.628 77 A CB -0.529 18.481 19.000 0.017 0.000 0.814 77 A HN 0.521 nan 8.150 nan 0.000 0.444 78 L N -1.205 120.049 121.223 0.051 0.000 2.465 78 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 78 L C 1.788 178.683 176.870 0.042 0.000 1.145 78 L CA 0.655 55.530 54.840 0.058 0.000 0.834 78 L CB -0.308 41.807 42.059 0.092 0.000 0.944 78 L HN 0.614 nan 8.230 nan 0.000 0.451 79 G N 0.443 109.264 108.800 0.035 0.000 2.143 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 79 G C 0.278 175.186 174.900 0.013 0.000 0.981 79 G CA -0.237 44.877 45.100 0.023 0.000 0.665 79 G HN 0.287 nan 8.290 nan 0.000 0.528 80 I N 2.038 122.617 120.570 0.015 0.000 2.664 80 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 80 I C 0.068 176.170 176.117 -0.026 0.000 1.154 80 I CA -1.321 59.968 61.300 -0.018 0.000 1.402 80 I CB 1.007 38.980 38.000 -0.045 0.000 1.395 80 I HN -0.011 nan 8.210 nan 0.000 0.545 81 P HA -0.002 nan 4.420 nan 0.000 0.221 81 P C 0.045 177.321 177.300 -0.040 0.000 1.150 81 P CA 0.808 63.895 63.100 -0.023 0.000 0.800 81 P CB 0.426 32.120 31.700 -0.010 0.000 0.787 82 A N -0.932 121.844 122.820 -0.074 0.000 2.612 82 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 82 A C -1.534 175.957 177.584 -0.155 0.000 1.075 82 A CA -0.656 51.321 52.037 -0.099 0.000 0.680 82 A CB 0.670 19.608 19.000 -0.104 0.000 1.279 82 A HN -0.030 nan 8.150 nan 0.000 0.411 83 L N 0.764 121.894 121.223 -0.155 0.000 2.346 83 L HA 0.788 5.128 4.340 -0.000 0.000 0.274 83 L C 0.333 177.076 176.870 -0.213 0.000 1.007 83 L CA -0.872 53.842 54.840 -0.209 0.000 0.818 83 L CB 2.089 44.057 42.059 -0.153 0.000 1.284 83 L HN 0.868 nan 8.230 nan 0.000 0.424 84 A N 4.101 126.774 122.820 -0.244 0.000 2.258 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.316 84 A C -0.521 176.867 177.584 -0.327 0.000 1.279 84 A CA -0.472 51.401 52.037 -0.273 0.000 0.876 84 A CB 0.355 19.242 19.000 -0.188 0.000 1.170 84 A HN 0.651 nan 8.150 nan 0.000 0.520 85 L N 2.275 123.246 121.223 -0.421 0.000 2.305 85 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 85 L C -1.126 175.418 176.870 -0.544 0.000 1.085 85 L CA -0.045 54.600 54.840 -0.324 0.000 0.813 85 L CB 0.576 42.507 42.059 -0.214 0.000 1.157 85 L HN 0.639 nan 8.230 nan 0.000 0.436 86 F N 4.125 124.075 119.950 -0.001 0.000 2.513 86 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 86 F C -2.055 173.812 175.800 0.112 0.000 1.118 86 F CA -2.238 55.824 58.000 0.102 0.000 1.037 86 F CB 1.374 40.498 39.000 0.207 0.000 1.276 86 F HN 0.268 nan 8.300 nan 0.000 0.446 87 P HA 0.129 nan 4.420 nan 0.000 0.275 87 P C -0.526 176.815 177.300 0.069 0.000 1.227 87 P CA -0.177 62.999 63.100 0.128 0.000 0.781 87 P CB 1.863 33.642 31.700 0.131 0.000 0.906 88 V N 3.352 123.292 119.914 0.044 0.000 2.284 88 V HA 0.116 4.236 4.120 -0.000 0.000 0.260 88 V C 0.736 176.806 176.094 -0.040 0.000 1.084 88 V CA -0.155 62.125 62.300 -0.034 0.000 0.894 88 V CB -0.181 31.622 31.823 -0.034 0.000 1.119 88 V HN 0.517 nan 8.190 nan 0.000 0.484 89 T N 7.782 122.281 114.554 -0.091 0.000 2.834 89 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 89 T C -2.163 172.518 174.700 -0.030 0.000 0.966 89 T CA -0.551 61.523 62.100 -0.044 0.000 1.141 89 T CB 0.753 69.543 68.868 -0.130 0.000 0.905 89 T HN 0.406 nan 8.240 nan 0.000 0.535 90 P HA 0.060 nan 4.420 nan 0.000 0.266 90 P C 1.078 178.372 177.300 -0.010 0.000 1.195 90 P CA -0.239 62.858 63.100 -0.005 0.000 0.768 90 P CB 0.450 32.155 31.700 0.008 0.000 0.838 91 V N 2.894 122.796 119.914 -0.021 0.000 2.324 91 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 91 V C 2.237 178.324 176.094 -0.012 0.000 1.060 91 V CA 2.342 64.628 62.300 -0.023 0.000 1.042 91 V CB -1.120 30.688 31.823 -0.024 0.000 0.650 91 V HN 0.731 nan 8.190 nan 0.000 0.450 92 E N 0.849 121.046 120.200 -0.006 0.000 2.409 92 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 92 E C 1.664 178.266 176.600 0.002 0.000 1.024 92 E CA 1.186 57.584 56.400 -0.003 0.000 0.861 92 E CB -0.269 29.430 29.700 -0.002 0.000 0.788 92 E HN 0.581 nan 8.360 nan 0.000 0.521 93 K N 0.689 121.097 120.400 0.013 0.000 2.404 93 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 93 K C 0.317 176.946 176.600 0.048 0.000 1.023 93 K CA -0.026 56.278 56.287 0.029 0.000 1.094 93 K CB 0.453 32.985 32.500 0.053 0.000 0.841 93 K HN 0.008 nan 8.250 nan 0.000 0.523 94 K N 1.523 121.939 120.400 0.026 0.000 2.218 94 K HA 0.170 4.490 4.320 -0.000 0.000 0.276 94 K C 0.064 176.660 176.600 -0.008 0.000 1.022 94 K CA -0.140 56.156 56.287 0.014 0.000 0.946 94 K CB 1.414 33.898 32.500 -0.026 0.000 1.000 94 K HN 0.022 nan 8.250 nan 0.000 0.468 95 S N 1.081 116.770 115.700 -0.019 0.000 2.625 95 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 95 S C 0.200 174.775 174.600 -0.042 0.000 1.161 95 S CA -0.913 57.272 58.200 -0.025 0.000 0.820 95 S CB 0.782 63.971 63.200 -0.019 0.000 1.137 95 S HN 0.454 nan 8.310 nan 0.000 0.470 96 L N 1.373 122.590 121.223 -0.010 0.000 2.083 96 L HA 0.037 4.377 4.340 -0.000 0.000 0.209 96 L C 1.749 178.642 176.870 0.038 0.000 1.083 96 L CA 2.667 57.523 54.840 0.026 0.000 0.752 96 L CB -0.744 41.348 42.059 0.055 0.000 0.899 96 L HN 0.955 nan 8.230 nan 0.000 0.433 97 D N -1.051 119.362 120.400 0.022 0.000 2.339 97 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 97 D C 1.195 177.503 176.300 0.014 0.000 1.050 97 D CA 0.622 54.641 54.000 0.032 0.000 0.856 97 D CB -0.194 40.628 40.800 0.036 0.000 0.922 97 D HN 0.260 nan 8.370 nan 0.000 0.518 98 A N -0.251 122.563 122.820 -0.011 0.000 2.799 98 A HA -0.181 4.139 4.320 -0.000 0.000 0.287 98 A C 1.902 179.349 177.584 -0.228 0.000 1.484 98 A CA 1.208 53.231 52.037 -0.024 0.000 0.813 98 A CB -2.205 16.828 19.000 0.055 0.000 1.009 98 A HN 0.815 nan 8.150 nan 0.000 0.545 99 A N -0.674 121.974 122.820 -0.286 0.000 1.978 99 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 99 A C 1.732 178.731 177.584 -0.974 0.000 1.170 99 A CA 2.227 53.866 52.037 -0.663 0.000 0.636 99 A CB -0.321 18.477 19.000 -0.338 0.000 0.810 99 A HN 1.043 nan 8.150 nan 0.000 0.448 100 E N 0.376 120.222 120.200 -0.590 0.000 2.209 100 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 100 E C 1.894 177.899 176.600 -0.992 0.000 0.993 100 E CA 1.269 57.328 56.400 -0.568 0.000 0.819 100 E CB -0.496 29.082 29.700 -0.203 0.000 0.745 100 E HN 0.519 nan 8.360 nan 0.000 0.477 101 A N 0.136 122.132 122.820 -1.373 0.000 1.917 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 101 A C 1.774 179.001 177.584 -0.594 0.000 1.182 101 A CA 1.876 53.116 52.037 -1.328 0.000 0.633 101 A CB -0.929 17.641 19.000 -0.718 0.000 0.819 101 A HN 0.592 nan 8.150 nan 0.000 0.448 102 Y N -1.833 118.247 120.300 -0.366 0.000 2.555 102 Y HA 0.424 4.974 4.550 -0.000 0.000 0.259 102 Y C 0.255 176.058 175.900 -0.162 0.000 1.179 102 Y CA -1.388 56.569 58.100 -0.239 0.000 1.230 102 Y CB -1.014 37.329 38.460 -0.195 0.000 1.146 102 Y HN 0.167 nan 8.280 nan 0.000 0.526 103 N N 3.747 122.299 118.700 -0.246 0.000 2.440 103 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 103 N C -1.893 173.602 175.510 -0.025 0.000 1.239 103 N CA -1.980 51.000 53.050 -0.117 0.000 0.909 103 N CB 1.249 39.636 38.487 -0.165 0.000 1.066 103 N HN 0.072 nan 8.380 nan 0.000 0.474 104 P HA -0.055 nan 4.420 nan 0.000 0.225 104 P C 0.056 177.368 177.300 0.019 0.000 1.148 104 P CA 1.088 64.203 63.100 0.025 0.000 0.779 104 P CB 0.374 32.091 31.700 0.028 0.000 0.780 105 E N -0.779 119.425 120.200 0.006 0.000 2.501 105 E HA 0.203 4.553 4.350 -0.000 0.000 0.200 105 E C 1.128 177.735 176.600 0.012 0.000 1.016 105 E CA -0.110 56.296 56.400 0.009 0.000 0.921 105 E CB -0.011 29.692 29.700 0.005 0.000 1.034 105 E HN 0.112 nan 8.360 nan 0.000 0.468 106 G N 0.920 109.725 108.800 0.007 0.000 2.664 106 G HA2 0.105 4.065 3.960 -0.000 0.000 0.242 106 G HA3 0.105 4.065 3.960 -0.000 0.000 0.242 106 G C 1.253 176.190 174.900 0.062 0.000 1.225 106 G CA -0.495 44.623 45.100 0.031 0.000 0.849 106 G HN 0.073 nan 8.290 nan 0.000 0.581 107 I N 1.260 121.887 120.570 0.094 0.000 2.127 107 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 107 I C 3.157 179.314 176.117 0.068 0.000 1.075 107 I CA 1.734 63.083 61.300 0.082 0.000 1.334 107 I CB -0.310 37.748 38.000 0.097 0.000 1.040 107 I HN 0.554 nan 8.210 nan 0.000 0.405 108 A N 0.197 123.069 122.820 0.086 0.000 1.892 108 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 108 A C 2.198 179.771 177.584 -0.020 0.000 1.188 108 A CA 1.998 54.040 52.037 0.008 0.000 0.631 108 A CB -0.672 18.329 19.000 0.001 0.000 0.822 108 A HN 0.424 nan 8.150 nan 0.000 0.447 109 Q N -0.623 119.201 119.800 0.041 0.000 2.046 109 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 109 Q C 2.311 178.327 176.000 0.026 0.000 0.975 109 Q CA 1.719 57.551 55.803 0.048 0.000 0.836 109 Q CB -0.241 28.540 28.738 0.073 0.000 0.896 109 Q HN 0.640 nan 8.270 nan 0.000 0.428 110 R N -0.116 120.401 120.500 0.029 0.000 2.081 110 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 110 R C 2.223 178.537 176.300 0.023 0.000 1.131 110 R CA 1.142 57.257 56.100 0.025 0.000 0.960 110 R CB -0.438 29.878 30.300 0.027 0.000 0.856 110 R HN 0.274 nan 8.270 nan 0.000 0.436 111 A N 0.393 123.227 122.820 0.024 0.000 1.877 111 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 111 A C 2.184 179.780 177.584 0.021 0.000 1.186 111 A CA 1.974 54.028 52.037 0.029 0.000 0.620 111 A CB -0.852 18.165 19.000 0.029 0.000 0.822 111 A HN 0.271 nan 8.150 nan 0.000 0.443 112 T N -0.159 114.391 114.554 -0.007 0.000 2.652 112 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 112 T C 2.059 176.764 174.700 0.008 0.000 1.039 112 T CA 1.628 63.719 62.100 -0.015 0.000 1.153 112 T CB -0.291 68.547 68.868 -0.050 0.000 0.863 112 T HN 0.507 nan 8.240 nan 0.000 0.428 113 R N 0.955 121.461 120.500 0.010 0.000 2.091 113 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 113 R C 2.820 179.128 176.300 0.014 0.000 1.136 113 R CA 1.431 57.539 56.100 0.012 0.000 0.959 113 R CB -0.580 29.727 30.300 0.012 0.000 0.856 113 R HN 0.392 nan 8.270 nan 0.000 0.437 114 A N 1.196 124.028 122.820 0.020 0.000 1.877 114 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 114 A C 2.225 179.830 177.584 0.035 0.000 1.186 114 A CA 1.148 53.196 52.037 0.019 0.000 0.620 114 A CB -0.501 18.516 19.000 0.028 0.000 0.822 114 A HN 0.166 nan 8.150 nan 0.000 0.443 115 L N -1.017 120.254 121.223 0.080 0.000 2.056 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 115 L C 2.852 179.801 176.870 0.132 0.000 1.078 115 L CA 0.991 55.929 54.840 0.163 0.000 0.749 115 L CB -0.435 41.726 42.059 0.171 0.000 0.901 115 L HN 0.253 nan 8.230 nan 0.000 0.433 116 R N 0.041 120.582 120.500 0.069 0.000 2.091 116 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 116 R C 2.050 178.363 176.300 0.022 0.000 1.136 116 R CA 1.450 57.579 56.100 0.048 0.000 0.959 116 R CB -0.644 29.671 30.300 0.025 0.000 0.856 116 R HN 0.508 nan 8.270 nan 0.000 0.437 117 E N 0.378 120.575 120.200 -0.005 0.000 2.047 117 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 117 E C 2.042 178.579 176.600 -0.105 0.000 0.987 117 E CA 1.016 57.391 56.400 -0.041 0.000 0.799 117 E CB 0.070 29.744 29.700 -0.043 0.000 0.752 117 E HN -0.042 nan 8.360 nan 0.000 0.449 118 R N -0.341 120.054 120.500 -0.176 0.000 2.090 118 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 118 R C 0.008 175.919 176.300 -0.649 0.000 1.110 118 R CA 1.148 56.962 56.100 -0.477 0.000 0.973 118 R CB -0.059 29.848 30.300 -0.655 0.000 0.869 118 R HN 0.080 nan 8.270 nan 0.000 0.440 119 F N -0.125 119.827 119.950 0.004 0.000 2.622 119 F HA 0.403 4.929 4.527 -0.000 0.000 0.338 119 F C -1.853 173.952 175.800 0.009 0.000 1.334 119 F CA -2.526 55.480 58.000 0.009 0.000 1.179 119 F CB 1.918 40.931 39.000 0.020 0.000 1.471 119 F HN -0.028 nan 8.300 nan 0.000 0.576 120 P HA -0.131 nan 4.420 nan 0.000 0.222 120 P C 1.314 178.660 177.300 0.076 0.000 1.147 120 P CA 1.271 64.414 63.100 0.072 0.000 0.790 120 P CB 0.422 32.144 31.700 0.036 0.000 0.780 121 E N -0.990 119.267 120.200 0.095 0.000 2.385 121 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 121 E C 0.674 177.312 176.600 0.063 0.000 1.013 121 E CA -0.041 56.401 56.400 0.070 0.000 0.866 121 E CB -0.386 29.353 29.700 0.066 0.000 0.832 121 E HN 0.209 nan 8.360 nan 0.000 0.500 122 L N 1.539 122.817 121.223 0.091 0.000 2.410 122 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 122 L C 0.527 177.415 176.870 0.029 0.000 1.144 122 L CA 0.021 54.893 54.840 0.053 0.000 0.863 122 L CB 0.852 42.946 42.059 0.059 0.000 1.140 122 L HN -0.058 nan 8.230 nan 0.000 0.463 123 G N 6.569 115.365 108.800 -0.005 0.000 2.365 123 G HA2 0.396 4.356 3.960 -0.000 0.000 0.249 123 G HA3 0.396 4.356 3.960 -0.000 0.000 0.249 123 G C -0.425 174.445 174.900 -0.050 0.000 1.288 123 G CA -0.475 44.606 45.100 -0.031 0.000 0.887 123 G HN 0.540 nan 8.290 nan 0.000 0.524 124 I N 3.249 123.784 120.570 -0.057 0.000 2.410 124 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 124 I C -0.116 175.930 176.117 -0.118 0.000 1.009 124 I CA -0.855 60.396 61.300 -0.082 0.000 1.111 124 I CB 1.509 39.475 38.000 -0.056 0.000 1.262 124 I HN 0.314 nan 8.210 nan 0.000 0.443 125 I N 5.949 126.423 120.570 -0.160 0.000 2.328 125 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 125 I C 0.778 176.750 176.117 -0.241 0.000 1.012 125 I CA -0.394 60.796 61.300 -0.184 0.000 1.195 125 I CB 1.571 39.450 38.000 -0.201 0.000 1.350 125 I HN 0.580 nan 8.210 nan 0.000 0.464 126 T N 0.514 114.928 114.554 -0.234 0.000 2.918 126 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 126 T C -0.438 174.120 174.700 -0.237 0.000 1.001 126 T CA -0.785 61.102 62.100 -0.355 0.000 1.041 126 T CB 1.901 70.391 68.868 -0.631 0.000 1.028 126 T HN 0.445 nan 8.240 nan 0.000 0.511 127 D N 1.034 121.275 120.400 -0.264 0.000 2.329 127 D HA 0.374 5.014 4.640 -0.000 0.000 0.232 127 D C -0.817 175.568 176.300 0.142 0.000 1.088 127 D CA -0.535 53.398 54.000 -0.112 0.000 0.835 127 D CB 0.860 41.500 40.800 -0.267 0.000 1.078 127 D HN 0.405 nan 8.370 nan 0.000 0.495 128 V N 3.280 123.266 119.914 0.121 0.000 2.348 128 V HA 0.785 4.905 4.120 -0.000 0.000 0.270 128 V C 0.138 176.270 176.094 0.062 0.000 1.037 128 V CA -0.149 62.226 62.300 0.124 0.000 0.872 128 V CB 0.114 31.977 31.823 0.067 0.000 1.002 128 V HN 0.804 nan 8.190 nan 0.000 0.464 129 A N 4.582 127.476 122.820 0.122 0.000 2.594 129 A HA 0.593 4.913 4.320 -0.000 0.000 0.301 129 A C -0.372 177.346 177.584 0.223 0.000 1.022 129 A CA -0.535 51.566 52.037 0.108 0.000 0.738 129 A CB 0.837 19.885 19.000 0.080 0.000 1.263 129 A HN 0.575 nan 8.150 nan 0.000 0.409 130 L N 1.369 122.692 121.223 0.166 0.000 2.556 130 L HA 0.085 4.425 4.340 -0.000 0.000 0.226 130 L C 2.184 179.161 176.870 0.178 0.000 1.089 130 L CA 0.838 55.828 54.840 0.249 0.000 0.864 130 L CB -0.197 41.941 42.059 0.131 0.000 1.067 130 L HN 1.021 nan 8.230 nan 0.000 0.477 131 D N 1.591 122.043 120.400 0.086 0.000 2.203 131 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 131 D C -0.902 175.338 176.300 -0.100 0.000 0.997 131 D CA 1.089 55.107 54.000 0.030 0.000 0.863 131 D CB -1.233 39.611 40.800 0.074 0.000 0.928 131 D HN 0.262 nan 8.370 nan 0.000 0.458 132 P HA 0.013 nan 4.420 nan 0.000 0.233 132 P C 0.576 177.402 177.300 -0.790 0.000 1.167 132 P CA 0.732 63.444 63.100 -0.646 0.000 0.770 132 P CB -0.246 30.821 31.700 -1.055 0.000 0.837 133 F N -1.762 118.170 119.950 -0.031 0.000 2.728 133 F HA 0.162 4.689 4.527 -0.000 0.000 0.314 133 F C 1.208 176.939 175.800 -0.115 0.000 1.094 133 F CA -0.158 57.802 58.000 -0.067 0.000 1.217 133 F CB -0.871 38.088 39.000 -0.069 0.000 1.056 133 F HN -0.252 nan 8.300 nan 0.000 0.577 134 T N -2.316 112.208 114.554 -0.050 0.000 2.922 134 T HA 0.275 4.625 4.350 -0.000 0.000 0.285 134 T C 1.337 175.865 174.700 -0.286 0.000 1.005 134 T CA 0.095 62.035 62.100 -0.267 0.000 1.061 134 T CB 1.682 70.225 68.868 -0.541 0.000 1.007 134 T HN 0.203 nan 8.240 nan 0.000 0.502 135 T N -0.980 113.384 114.554 -0.316 0.000 2.951 135 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 135 T C 1.512 176.147 174.700 -0.108 0.000 1.073 135 T CA 1.337 63.344 62.100 -0.155 0.000 1.134 135 T CB -0.750 68.076 68.868 -0.070 0.000 0.884 135 T HN 0.952 nan 8.240 nan 0.000 0.479 136 H N 0.014 119.096 119.070 0.020 0.000 2.553 136 H HA 0.535 5.091 4.556 -0.000 0.000 0.265 136 H C 1.794 177.139 175.328 0.029 0.000 0.964 136 H CA -0.418 55.644 56.048 0.023 0.000 1.156 136 H CB -0.660 29.118 29.762 0.026 0.000 1.411 136 H HN 0.439 nan 8.280 nan 0.000 0.558 137 G N -0.013 108.809 108.800 0.036 0.000 2.189 137 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 137 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 137 G C 0.233 175.250 174.900 0.195 0.000 0.975 137 G CA 0.389 45.540 45.100 0.084 0.000 0.644 137 G HN 0.495 nan 8.290 nan 0.000 0.537 138 Q N 0.387 120.433 119.800 0.409 0.000 2.312 138 Q HA 0.238 4.578 4.340 -0.000 0.000 0.236 138 Q C 0.010 176.142 176.000 0.220 0.000 0.965 138 Q CA -0.366 55.630 55.803 0.322 0.000 0.894 138 Q CB 0.616 29.477 28.738 0.205 0.000 1.225 138 Q HN 0.328 nan 8.270 nan 0.000 0.478 139 D N 1.035 121.505 120.400 0.116 0.000 2.934 139 D HA 0.276 4.916 4.640 -0.000 0.000 0.237 139 D C 0.220 176.405 176.300 -0.192 0.000 1.158 139 D CA 0.270 54.243 54.000 -0.044 0.000 0.971 139 D CB 0.016 40.781 40.800 -0.059 0.000 1.123 139 D HN 0.637 nan 8.370 nan 0.000 0.467 140 G N 0.091 108.870 108.800 -0.036 0.000 2.352 140 G HA2 0.011 3.971 3.960 -0.000 0.000 0.283 140 G HA3 0.011 3.971 3.960 -0.000 0.000 0.283 140 G C -1.239 173.690 174.900 0.048 0.000 1.308 140 G CA -0.886 44.185 45.100 -0.048 0.000 0.892 140 G HN 0.075 nan 8.290 nan 0.000 0.504 141 I N 1.547 122.117 120.570 -0.001 0.000 2.371 141 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 141 I C 0.676 176.777 176.117 -0.027 0.000 1.028 141 I CA -0.442 60.882 61.300 0.040 0.000 1.345 141 I CB 0.644 38.661 38.000 0.028 0.000 1.407 141 I HN 0.340 nan 8.210 nan 0.000 0.501 142 L N 5.587 126.797 121.223 -0.022 0.000 2.326 142 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 142 L C 0.530 177.398 176.870 -0.003 0.000 1.092 142 L CA -0.807 53.983 54.840 -0.082 0.000 0.810 142 L CB 0.801 42.751 42.059 -0.182 0.000 1.153 142 L HN 0.602 nan 8.230 nan 0.000 0.439 143 D N 0.649 121.070 120.400 0.035 0.000 2.414 143 D HA -0.021 4.619 4.640 -0.000 0.000 0.259 143 D C 0.329 176.656 176.300 0.044 0.000 1.269 143 D CA -0.429 53.607 54.000 0.059 0.000 1.028 143 D CB 0.586 41.448 40.800 0.102 0.000 1.093 143 D HN 0.363 nan 8.370 nan 0.000 0.545 144 D N -1.293 119.131 120.400 0.041 0.000 2.348 144 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 144 D C 0.391 176.710 176.300 0.031 0.000 0.970 144 D CA 0.576 54.595 54.000 0.030 0.000 0.889 144 D CB -0.109 40.706 40.800 0.024 0.000 0.912 144 D HN 0.348 nan 8.370 nan 0.000 0.524 145 D N -0.617 119.810 120.400 0.045 0.000 2.339 145 D HA 0.133 4.773 4.640 -0.000 0.000 0.217 145 D C 1.550 177.887 176.300 0.061 0.000 1.050 145 D CA 0.413 54.441 54.000 0.047 0.000 0.856 145 D CB 0.515 41.342 40.800 0.044 0.000 0.922 145 D HN 0.219 nan 8.370 nan 0.000 0.518 146 G N 1.032 109.862 108.800 0.050 0.000 2.143 146 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 146 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 146 G C 0.033 174.962 174.900 0.047 0.000 0.981 146 G CA 0.102 45.210 45.100 0.014 0.000 0.665 146 G HN 0.428 nan 8.290 nan 0.000 0.528 147 Y N 0.834 121.115 120.300 -0.032 0.000 2.299 147 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 147 Y C 0.639 176.517 175.900 -0.036 0.000 1.164 147 Y CA -0.697 57.395 58.100 -0.013 0.000 1.234 147 Y CB 1.320 39.780 38.460 0.001 0.000 1.219 147 Y HN 0.161 nan 8.280 nan 0.000 0.497 148 V N 8.406 127.877 119.914 -0.738 0.000 2.397 148 V HA 0.022 4.142 4.120 -0.000 0.000 0.262 148 V C 0.251 175.949 176.094 -0.659 0.000 1.047 148 V CA -0.293 61.644 62.300 -0.605 0.000 1.003 148 V CB -0.403 31.058 31.823 -0.604 0.000 1.037 148 V HN 0.630 nan 8.190 nan 0.000 0.480 149 L N 4.496 125.565 121.223 -0.256 0.000 2.455 149 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 149 L C 1.555 178.363 176.870 -0.103 0.000 1.174 149 L CA 0.170 54.972 54.840 -0.064 0.000 0.869 149 L CB 0.175 42.239 42.059 0.008 0.000 1.130 149 L HN 0.639 nan 8.230 nan 0.000 0.474 150 N N 1.505 120.189 118.700 -0.027 0.000 2.083 150 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 150 N C 1.159 176.649 175.510 -0.035 0.000 1.047 150 N CA 1.583 54.607 53.050 -0.045 0.000 0.845 150 N CB 0.242 38.740 38.487 0.018 0.000 1.025 150 N HN 0.623 nan 8.380 nan 0.000 0.428 151 D N -0.659 119.737 120.400 -0.006 0.000 2.162 151 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 151 D C 2.006 178.297 176.300 -0.015 0.000 0.967 151 D CA 0.479 54.475 54.000 -0.008 0.000 0.840 151 D CB -0.344 40.458 40.800 0.004 0.000 0.972 151 D HN 0.072 nan 8.370 nan 0.000 0.482 152 V N 0.784 120.691 119.914 -0.010 0.000 2.407 152 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 152 V C 2.334 178.417 176.094 -0.018 0.000 1.055 152 V CA 1.625 63.919 62.300 -0.010 0.000 1.049 152 V CB -0.411 31.413 31.823 0.001 0.000 0.662 152 V HN 0.150 nan 8.190 nan 0.000 0.455 153 S N -0.061 115.618 115.700 -0.035 0.000 2.368 153 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 153 S C 1.895 176.473 174.600 -0.038 0.000 1.029 153 S CA 1.486 59.660 58.200 -0.044 0.000 0.988 153 S CB -0.335 62.809 63.200 -0.093 0.000 0.838 153 S HN 0.509 nan 8.310 nan 0.000 0.462 154 I N 2.105 122.650 120.570 -0.042 0.000 2.194 154 I HA -0.254 3.916 4.170 -0.000 0.000 0.246 154 I C 1.999 178.094 176.117 -0.036 0.000 1.093 154 I CA 1.227 62.505 61.300 -0.037 0.000 1.355 154 I CB -0.499 37.483 38.000 -0.031 0.000 1.046 154 I HN 0.182 nan 8.210 nan 0.000 0.413 155 D N 0.367 120.746 120.400 -0.035 0.000 2.149 155 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 155 D C 2.302 178.566 176.300 -0.060 0.000 0.990 155 D CA 1.239 55.209 54.000 -0.048 0.000 0.839 155 D CB -0.236 40.538 40.800 -0.043 0.000 0.948 155 D HN 0.206 nan 8.370 nan 0.000 0.460 156 V N 0.841 120.740 119.914 -0.026 0.000 2.379 156 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 156 V C 2.665 178.762 176.094 0.004 0.000 1.044 156 V CA 0.877 63.188 62.300 0.017 0.000 1.036 156 V CB -0.486 31.382 31.823 0.075 0.000 0.664 156 V HN 0.161 nan 8.190 nan 0.000 0.453 157 L N -0.226 120.988 121.223 -0.015 0.000 2.079 157 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 157 L C 2.506 179.338 176.870 -0.063 0.000 1.081 157 L CA 1.124 55.945 54.840 -0.031 0.000 0.752 157 L CB -0.744 41.298 42.059 -0.028 0.000 0.896 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 V N -0.113 119.762 119.914 -0.065 0.000 2.295 158 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 158 V C 2.621 178.648 176.094 -0.113 0.000 1.049 158 V CA 1.820 64.073 62.300 -0.078 0.000 1.024 158 V CB -0.573 31.210 31.823 -0.067 0.000 0.648 158 V HN 0.418 nan 8.190 nan 0.000 0.447 159 R N -0.456 119.956 120.500 -0.147 0.000 2.120 159 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 159 R C 2.386 178.601 176.300 -0.143 0.000 1.123 159 R CA 1.645 57.613 56.100 -0.220 0.000 0.975 159 R CB -0.325 29.677 30.300 -0.496 0.000 0.866 159 R HN 0.618 nan 8.270 nan 0.000 0.446 160 Q N 0.534 120.267 119.800 -0.111 0.000 2.046 160 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 160 Q C 2.093 177.773 176.000 -0.533 0.000 0.975 160 Q CA 1.606 57.253 55.803 -0.260 0.000 0.836 160 Q CB -0.075 28.536 28.738 -0.211 0.000 0.896 160 Q HN 0.360 nan 8.270 nan 0.000 0.428 161 A N 0.972 123.591 122.820 -0.335 0.000 1.902 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 161 A C 2.098 179.557 177.584 -0.209 0.000 1.181 161 A CA 1.267 53.152 52.037 -0.254 0.000 0.623 161 A CB -0.815 18.120 19.000 -0.108 0.000 0.818 161 A HN 0.461 nan 8.150 nan 0.000 0.443 162 L N 0.427 121.553 121.223 -0.161 0.000 2.042 162 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 162 L C 3.093 179.887 176.870 -0.127 0.000 1.076 162 L CA 1.802 56.572 54.840 -0.116 0.000 0.749 162 L CB -0.593 41.435 42.059 -0.051 0.000 0.893 162 L HN 0.656 nan 8.230 nan 0.000 0.432 163 S N -1.362 114.259 115.700 -0.132 0.000 2.382 163 S HA -0.243 4.227 4.470 -0.000 0.000 0.228 163 S C 1.735 176.333 174.600 -0.003 0.000 1.027 163 S CA 1.301 59.463 58.200 -0.064 0.000 0.991 163 S CB -0.793 62.383 63.200 -0.039 0.000 0.823 163 S HN 0.553 nan 8.310 nan 0.000 0.469 164 H N 1.321 120.345 119.070 -0.077 0.000 2.357 164 H HA 0.188 4.744 4.556 -0.000 0.000 0.301 164 H C 2.666 177.912 175.328 -0.136 0.000 1.082 164 H CA 0.729 56.725 56.048 -0.087 0.000 1.342 164 H CB -0.250 29.465 29.762 -0.079 0.000 1.389 164 H HN 0.598 nan 8.280 nan 0.000 0.511 165 A N 1.386 124.133 122.820 -0.123 0.000 1.902 165 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 165 A C 2.077 179.492 177.584 -0.281 0.000 1.181 165 A CA 1.741 53.560 52.037 -0.362 0.000 0.623 165 A CB -0.349 18.106 19.000 -0.908 0.000 0.818 165 A HN 0.453 nan 8.150 nan 0.000 0.443 166 E N -0.296 119.801 120.200 -0.172 0.000 2.110 166 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 166 E C 2.133 178.740 176.600 0.012 0.000 0.988 166 E CA 0.979 57.377 56.400 -0.004 0.000 0.804 166 E CB -0.280 29.439 29.700 0.031 0.000 0.745 166 E HN 0.625 nan 8.360 nan 0.000 0.458 167 A N 0.028 122.853 122.820 0.009 0.000 2.172 167 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 167 A C 1.819 179.406 177.584 0.005 0.000 1.154 167 A CA 1.201 53.248 52.037 0.017 0.000 0.701 167 A CB -0.279 18.740 19.000 0.032 0.000 0.789 167 A HN 0.391 nan 8.150 nan 0.000 0.465 168 G N -2.631 106.164 108.800 -0.009 0.000 2.168 168 G HA2 0.177 4.137 3.960 -0.000 0.000 0.197 168 G HA3 0.177 4.137 3.960 -0.000 0.000 0.197 168 G C 0.349 175.238 174.900 -0.019 0.000 0.997 168 G CA 0.071 45.167 45.100 -0.007 0.000 0.658 168 G HN 1.544 nan 8.290 nan 0.000 0.513 169 A N 0.052 122.852 122.820 -0.034 0.000 2.548 169 A HA 0.538 4.858 4.320 -0.000 0.000 0.247 169 A C 1.326 178.882 177.584 -0.046 0.000 1.067 169 A CA 1.364 53.372 52.037 -0.049 0.000 0.757 169 A CB 0.245 19.209 19.000 -0.060 0.000 0.996 169 A HN 0.519 nan 8.150 nan 0.000 0.504 170 Q N 1.165 120.939 119.800 -0.043 0.000 2.230 170 Q HA 0.089 4.429 4.340 -0.000 0.000 0.202 170 Q C -0.105 175.863 176.000 -0.053 0.000 0.963 170 Q CA 1.114 56.894 55.803 -0.038 0.000 0.866 170 Q CB 0.060 28.779 28.738 -0.031 0.000 0.931 170 Q HN 0.546 nan 8.270 nan 0.000 0.452 171 V N 0.783 120.654 119.914 -0.072 0.000 2.638 171 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 171 V C -0.737 175.313 176.094 -0.073 0.000 1.052 171 V CA -1.170 61.078 62.300 -0.087 0.000 0.885 171 V CB 1.896 33.639 31.823 -0.133 0.000 0.999 171 V HN 0.022 nan 8.190 nan 0.000 0.424 172 V N 1.522 121.411 119.914 -0.042 0.000 2.483 172 V HA 1.001 5.121 4.120 -0.000 0.000 0.295 172 V C 0.149 176.247 176.094 0.006 0.000 1.035 172 V CA -0.556 61.749 62.300 0.007 0.000 0.896 172 V CB 1.573 33.426 31.823 0.051 0.000 0.986 172 V HN 1.206 nan 8.190 nan 0.000 0.447 173 A N 5.501 128.348 122.820 0.045 0.000 2.586 173 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 173 A C -2.836 174.848 177.584 0.167 0.000 1.281 173 A CA -1.726 50.392 52.037 0.135 0.000 0.775 173 A CB 0.818 19.943 19.000 0.208 0.000 1.122 173 A HN 0.753 nan 8.150 nan 0.000 0.470 174 P HA 0.104 nan 4.420 nan 0.000 0.269 174 P C 0.713 177.984 177.300 -0.049 0.000 1.252 174 P CA 0.284 63.405 63.100 0.035 0.000 0.780 174 P CB 0.994 32.715 31.700 0.034 0.000 0.829 175 S N 1.083 116.577 115.700 -0.343 0.000 2.575 175 S HA 0.018 4.488 4.470 -0.000 0.000 0.237 175 S C 0.990 175.392 174.600 -0.331 0.000 0.975 175 S CA -0.296 57.419 58.200 -0.809 0.000 0.960 175 S CB -0.412 62.006 63.200 -1.303 0.000 0.822 175 S HN 0.393 nan 8.310 nan 0.000 0.472 176 D N 0.967 121.281 120.400 -0.143 0.000 2.271 176 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 176 D C 0.851 177.159 176.300 0.012 0.000 0.967 176 D CA 0.225 54.187 54.000 -0.062 0.000 0.867 176 D CB -0.380 40.377 40.800 -0.071 0.000 0.960 176 D HN 0.253 nan 8.370 nan 0.000 0.509 177 M N -0.034 119.582 119.600 0.026 0.000 2.653 177 M HA -0.148 4.332 4.480 -0.000 0.000 0.203 177 M C -0.535 175.793 176.300 0.048 0.000 0.502 177 M CA 0.631 55.979 55.300 0.079 0.000 0.601 177 M CB -1.613 31.085 32.600 0.164 0.000 2.228 177 M HN 0.210 nan 8.290 nan 0.000 0.711 178 M N 0.236 119.819 119.600 -0.030 0.000 2.233 178 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 178 M C 0.598 176.895 176.300 -0.006 0.000 1.176 178 M CA 0.052 55.323 55.300 -0.049 0.000 1.150 178 M CB 0.282 32.833 32.600 -0.081 0.000 1.530 178 M HN 0.034 nan 8.290 nan 0.000 0.459 179 D N 1.816 122.221 120.400 0.008 0.000 2.455 179 D HA 0.275 4.915 4.640 -0.000 0.000 0.241 179 D C 1.322 177.627 176.300 0.008 0.000 1.138 179 D CA 1.118 55.129 54.000 0.018 0.000 0.877 179 D CB 0.598 41.416 40.800 0.030 0.000 1.187 179 D HN 0.916 nan 8.370 nan 0.000 0.451 180 G N 2.798 111.603 108.800 0.008 0.000 2.189 180 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 180 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 180 G C 1.349 176.247 174.900 -0.002 0.000 0.975 180 G CA 0.732 45.834 45.100 0.004 0.000 0.644 180 G HN 0.575 nan 8.290 nan 0.000 0.537 181 R N 0.591 121.088 120.500 -0.005 0.000 2.189 181 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 181 R C 2.135 178.431 176.300 -0.007 0.000 1.074 181 R CA 1.584 57.678 56.100 -0.011 0.000 0.991 181 R CB -0.514 29.776 30.300 -0.017 0.000 0.883 181 R HN 0.416 nan 8.270 nan 0.000 0.457 182 I N 1.759 122.328 120.570 -0.002 0.000 2.142 182 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 182 I C 2.559 178.673 176.117 -0.005 0.000 1.078 182 I CA 1.602 62.900 61.300 -0.002 0.000 1.343 182 I CB -1.787 36.211 38.000 -0.004 0.000 1.046 182 I HN 0.334 nan 8.210 nan 0.000 0.405 183 G N 0.651 109.448 108.800 -0.005 0.000 2.446 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 183 G C 1.868 176.765 174.900 -0.006 0.000 1.168 183 G CA 1.190 46.288 45.100 -0.004 0.000 0.771 183 G HN 0.497 nan 8.290 nan 0.000 0.551 184 A N 0.690 123.505 122.820 -0.008 0.000 1.883 184 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 184 A C 2.429 180.005 177.584 -0.014 0.000 1.186 184 A CA 1.460 53.489 52.037 -0.013 0.000 0.624 184 A CB -0.382 18.608 19.000 -0.017 0.000 0.822 184 A HN 0.387 nan 8.150 nan 0.000 0.444 185 I N -1.183 119.379 120.570 -0.014 0.000 2.252 185 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 185 I C 2.651 178.765 176.117 -0.005 0.000 1.102 185 I CA 1.587 62.878 61.300 -0.015 0.000 1.385 185 I CB -0.217 37.773 38.000 -0.016 0.000 1.064 185 I HN 0.312 nan 8.210 nan 0.000 0.414 186 R N 1.597 122.095 120.500 -0.003 0.000 2.073 186 R HA -0.252 4.088 4.340 -0.000 0.000 0.234 186 R C 2.086 178.389 176.300 0.005 0.000 1.134 186 R CA 2.103 58.205 56.100 0.003 0.000 0.952 186 R CB -0.489 29.811 30.300 0.000 0.000 0.850 186 R HN 0.375 nan 8.270 nan 0.000 0.433 187 E N 0.140 120.340 120.200 -0.000 0.000 2.058 187 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 187 E C 1.760 178.360 176.600 -0.000 0.000 0.997 187 E CA 1.987 58.386 56.400 -0.002 0.000 0.801 187 E CB -0.590 29.106 29.700 -0.006 0.000 0.746 187 E HN 0.384 nan 8.360 nan 0.000 0.450 188 A N 0.704 123.523 122.820 -0.001 0.000 1.877 188 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 188 A C 2.398 180.004 177.584 0.035 0.000 1.186 188 A CA 1.664 53.703 52.037 0.004 0.000 0.620 188 A CB -0.877 18.119 19.000 -0.008 0.000 0.822 188 A HN 0.359 nan 8.150 nan 0.000 0.443 189 L N -0.633 120.622 121.223 0.053 0.000 2.017 189 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 189 L C 2.746 179.661 176.870 0.075 0.000 1.073 189 L CA 1.493 56.402 54.840 0.115 0.000 0.745 189 L CB -0.659 41.454 42.059 0.091 0.000 0.894 189 L HN 0.366 nan 8.230 nan 0.000 0.432 190 E N -0.321 119.898 120.200 0.032 0.000 2.058 190 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 190 E C 2.364 178.952 176.600 -0.020 0.000 0.997 190 E CA 1.723 58.126 56.400 0.005 0.000 0.801 190 E CB -0.375 29.327 29.700 0.002 0.000 0.746 190 E HN 0.336 nan 8.360 nan 0.000 0.450 191 S N 0.025 115.714 115.700 -0.017 0.000 2.419 191 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 191 S C 1.810 176.377 174.600 -0.055 0.000 1.016 191 S CA 1.124 59.306 58.200 -0.030 0.000 0.974 191 S CB 0.011 63.197 63.200 -0.022 0.000 0.786 191 S HN 0.300 nan 8.310 nan 0.000 0.492 192 A N -0.580 122.198 122.820 -0.071 0.000 2.275 192 A HA 0.538 4.858 4.320 -0.000 0.000 0.212 192 A C 1.586 178.980 177.584 -0.316 0.000 1.201 192 A CA 0.781 52.726 52.037 -0.154 0.000 0.843 192 A CB -0.720 18.228 19.000 -0.088 0.000 0.873 192 A HN 1.288 nan 8.150 nan 0.000 0.492 193 G N -1.058 107.608 108.800 -0.222 0.000 2.157 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.239 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.239 193 G C 0.087 174.853 174.900 -0.223 0.000 0.982 193 G CA 0.217 45.190 45.100 -0.211 0.000 0.650 193 G HN 0.615 nan 8.290 nan 0.000 0.527 194 H N 1.557 120.620 119.070 -0.011 0.000 2.966 194 H HA 0.296 4.852 4.556 -0.000 0.000 0.217 194 H C 1.833 177.156 175.328 -0.009 0.000 1.906 194 H CA 0.764 56.807 56.048 -0.009 0.000 1.351 194 H CB -0.191 29.565 29.762 -0.010 0.000 1.722 194 H HN 0.279 nan 8.280 nan 0.000 0.562 195 T N 0.196 114.786 114.554 0.061 0.000 2.759 195 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 195 T C 1.570 176.292 174.700 0.036 0.000 1.042 195 T CA 1.107 63.227 62.100 0.034 0.000 1.140 195 T CB 0.233 69.109 68.868 0.013 0.000 0.864 195 T HN 0.501 nan 8.240 nan 0.000 0.455 196 N N 0.739 119.466 118.700 0.044 0.000 2.187 196 N HA 0.157 4.897 4.740 -0.000 0.000 0.212 196 N C -0.410 175.113 175.510 0.021 0.000 1.152 196 N CA 0.007 53.074 53.050 0.028 0.000 0.872 196 N CB 0.729 39.230 38.487 0.023 0.000 1.025 196 N HN 0.201 nan 8.380 nan 0.000 0.514 197 V N 2.362 122.296 119.914 0.033 0.000 2.485 197 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 197 V C 0.868 176.956 176.094 -0.010 0.000 1.022 197 V CA -0.062 62.240 62.300 0.003 0.000 1.067 197 V CB 0.039 31.855 31.823 -0.012 0.000 0.967 197 V HN 0.049 nan 8.190 nan 0.000 0.479 198 R N 3.340 123.822 120.500 -0.030 0.000 2.539 198 R HA 0.499 4.839 4.340 -0.000 0.000 0.275 198 R C -0.709 175.559 176.300 -0.052 0.000 1.077 198 R CA -0.217 55.856 56.100 -0.046 0.000 1.097 198 R CB 1.070 31.327 30.300 -0.071 0.000 1.018 198 R HN 0.532 nan 8.270 nan 0.000 0.483 199 V N 4.063 123.946 119.914 -0.052 0.000 2.349 199 V HA 0.242 4.362 4.120 -0.000 0.000 0.284 199 V C -0.322 175.729 176.094 -0.072 0.000 1.014 199 V CA -0.498 61.776 62.300 -0.044 0.000 0.826 199 V CB 1.353 33.164 31.823 -0.021 0.000 1.009 199 V HN 0.720 nan 8.190 nan 0.000 0.431 200 M N 5.426 124.967 119.600 -0.098 0.000 2.261 200 M HA 0.599 5.079 4.480 -0.000 0.000 0.349 200 M C 0.393 176.666 176.300 -0.045 0.000 1.305 200 M CA -0.368 54.838 55.300 -0.157 0.000 1.240 200 M CB 0.446 32.871 32.600 -0.291 0.000 1.394 200 M HN 0.717 nan 8.290 nan 0.000 0.438 201 A N 4.480 127.287 122.820 -0.022 0.000 2.450 201 A HA 0.224 4.544 4.320 -0.000 0.000 0.255 201 A C -1.185 176.449 177.584 0.082 0.000 1.096 201 A CA -0.094 51.975 52.037 0.055 0.000 0.778 201 A CB -0.066 18.944 19.000 0.017 0.000 1.031 201 A HN 0.777 nan 8.150 nan 0.000 0.494 202 Y N 2.984 123.278 120.300 -0.009 0.000 2.613 202 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 202 Y C 1.524 177.419 175.900 -0.009 0.000 1.063 202 Y CA 0.239 58.344 58.100 0.008 0.000 1.384 202 Y CB 0.550 39.018 38.460 0.015 0.000 1.199 202 Y HN 0.735 nan 8.280 nan 0.000 0.517 203 S N 1.411 117.162 115.700 0.086 0.000 2.356 203 S HA 0.243 4.713 4.470 -0.000 0.000 0.219 203 S C 1.022 175.624 174.600 0.003 0.000 1.036 203 S CA 0.644 58.862 58.200 0.029 0.000 0.965 203 S CB 0.100 63.291 63.200 -0.015 0.000 0.864 203 S HN 0.610 nan 8.310 nan 0.000 0.471 207 A N 2.132 125.014 122.820 0.103 0.000 2.981 207 A HA 0.448 4.768 4.320 -0.000 0.000 0.280 207 A C 0.247 177.830 177.584 -0.002 0.000 1.797 207 A CA 0.515 52.570 52.037 0.030 0.000 1.456 207 A CB -0.538 18.448 19.000 -0.023 0.000 1.057 207 A HN 0.456 nan 8.150 nan 0.000 0.602 208 S N 0.919 116.529 115.700 -0.150 0.000 2.593 208 S HA 0.600 5.070 4.470 -0.000 0.000 0.297 208 S C 1.095 175.474 174.600 -0.368 0.000 1.112 208 S CA 0.024 58.054 58.200 -0.284 0.000 1.043 208 S CB 1.449 64.361 63.200 -0.481 0.000 1.054 208 S HN 1.079 nan 8.310 nan 0.000 0.516 209 A N 2.706 125.361 122.820 -0.276 0.000 2.218 209 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 209 A C 0.769 178.184 177.584 -0.283 0.000 1.168 209 A CA 0.448 52.319 52.037 -0.276 0.000 0.804 209 A CB -0.560 18.264 19.000 -0.294 0.000 0.834 209 A HN 0.865 nan 8.150 nan 0.000 0.482 210 Y N -1.652 118.500 120.300 -0.246 0.000 2.502 210 Y HA 0.008 4.558 4.550 -0.000 0.000 0.295 210 Y C 0.843 176.760 175.900 0.028 0.000 1.193 210 Y CA 0.460 58.504 58.100 -0.093 0.000 1.295 210 Y CB -0.193 38.251 38.460 -0.027 0.000 1.059 210 Y HN 0.464 nan 8.280 nan 0.000 0.514 211 Y N -1.805 118.579 120.300 0.139 0.000 2.457 211 Y HA 0.268 4.818 4.550 -0.000 0.000 0.263 211 Y C 2.125 178.088 175.900 0.104 0.000 1.164 211 Y CA -0.569 57.576 58.100 0.076 0.000 1.274 211 Y CB -0.837 37.619 38.460 -0.006 0.000 1.097 211 Y HN 0.083 nan 8.280 nan 0.000 0.523 212 G N 2.071 110.989 108.800 0.196 0.000 2.553 212 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 212 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 212 G C -0.478 174.479 174.900 0.095 0.000 1.195 212 G CA 1.031 46.200 45.100 0.116 0.000 0.779 212 G HN 0.287 nan 8.290 nan 0.000 0.577 213 P HA -0.059 nan 4.420 nan 0.000 0.218 213 P C 1.566 178.841 177.300 -0.041 0.000 1.149 213 P CA 0.596 63.703 63.100 0.013 0.000 0.817 213 P CB -0.118 31.602 31.700 0.033 0.000 0.785 214 F N 1.014 120.907 119.950 -0.095 0.000 2.134 214 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 214 F C 2.101 177.798 175.800 -0.171 0.000 1.097 214 F CA 1.510 59.428 58.000 -0.137 0.000 1.264 214 F CB -0.318 38.645 39.000 -0.061 0.000 1.001 214 F HN -0.279 nan 8.300 nan 0.000 0.479 215 R N 0.289 120.852 120.500 0.106 0.000 2.092 215 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 215 R C 1.875 178.077 176.300 -0.165 0.000 1.119 215 R CA 1.467 57.569 56.100 0.003 0.000 0.970 215 R CB -0.602 29.762 30.300 0.107 0.000 0.864 215 R HN 0.336 nan 8.270 nan 0.000 0.440 216 D N 0.874 121.178 120.400 -0.160 0.000 2.104 216 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 216 D C 1.891 177.979 176.300 -0.354 0.000 0.994 216 D CA 1.657 55.534 54.000 -0.206 0.000 0.830 216 D CB -0.340 40.364 40.800 -0.158 0.000 0.959 216 D HN 0.232 nan 8.370 nan 0.000 0.452 217 A N 0.931 123.417 122.820 -0.558 0.000 1.865 217 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 217 A C 2.442 179.521 177.584 -0.842 0.000 1.191 217 A CA 2.492 53.984 52.037 -0.908 0.000 0.623 217 A CB -0.870 17.109 19.000 -1.701 0.000 0.826 217 A HN 0.256 nan 8.150 nan 0.000 0.444 218 V N -3.475 115.940 119.914 -0.830 0.000 3.306 218 V HA 0.454 4.574 4.120 -0.000 0.000 0.264 218 V C 1.443 177.345 176.094 -0.320 0.000 1.149 218 V CA 0.957 62.944 62.300 -0.521 0.000 1.143 218 V CB -0.934 30.560 31.823 -0.549 0.000 0.767 218 V HN 1.732 nan 8.190 nan 0.000 0.476 219 G N 1.235 109.858 108.800 -0.294 0.000 2.149 219 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 219 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 219 G C 0.731 175.546 174.900 -0.142 0.000 1.018 219 G CA 0.895 45.883 45.100 -0.188 0.000 0.728 219 G HN 1.350 nan 8.290 nan 0.000 0.508 220 S N -1.386 114.232 115.700 -0.136 0.000 2.548 220 S HA 0.553 5.023 4.470 -0.000 0.000 0.215 220 S C 2.405 176.984 174.600 -0.035 0.000 0.976 220 S CA 0.999 59.154 58.200 -0.075 0.000 0.908 220 S CB 0.457 63.633 63.200 -0.040 0.000 0.781 220 S HN 1.603 nan 8.310 nan 0.000 0.519 221 A N 2.861 125.652 122.820 -0.049 0.000 1.902 221 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 221 A C 2.501 180.076 177.584 -0.015 0.000 1.181 221 A CA 2.020 54.044 52.037 -0.022 0.000 0.623 221 A CB -1.236 17.741 19.000 -0.039 0.000 0.818 221 A HN 0.798 nan 8.150 nan 0.000 0.443 222 S N 0.331 116.013 115.700 -0.029 0.000 2.406 222 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 222 S C 1.572 176.168 174.600 -0.006 0.000 1.020 222 S CA 1.235 59.424 58.200 -0.019 0.000 0.965 222 S CB -0.763 62.420 63.200 -0.027 0.000 0.798 222 S HN 0.633 nan 8.310 nan 0.000 0.488 223 N N 1.966 120.660 118.700 -0.011 0.000 2.058 223 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 223 N C 1.640 177.172 175.510 0.037 0.000 1.037 223 N CA 1.276 54.328 53.050 0.003 0.000 0.848 223 N CB -0.502 37.972 38.487 -0.021 0.000 1.021 223 N HN 0.280 nan 8.380 nan 0.000 0.422 224 L N 0.184 121.431 121.223 0.041 0.000 2.093 224 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 224 L C 1.388 178.289 176.870 0.051 0.000 1.085 224 L CA 1.576 56.455 54.840 0.065 0.000 0.755 224 L CB -1.032 41.068 42.059 0.069 0.000 0.904 224 L HN 0.349 nan 8.230 nan 0.000 0.435 225 G N -0.452 108.367 108.800 0.032 0.000 2.629 225 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.313 225 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.313 225 G C 0.912 175.826 174.900 0.023 0.000 1.217 225 G CA 0.530 45.644 45.100 0.023 0.000 0.994 225 G HN 0.253 nan 8.290 nan 0.000 0.549 226 K N 2.485 122.898 120.400 0.022 0.000 2.417 226 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 226 K C 1.468 178.081 176.600 0.022 0.000 1.023 226 K CA 0.719 57.017 56.287 0.017 0.000 1.122 226 K CB -0.174 32.333 32.500 0.012 0.000 0.850 226 K HN 0.749 nan 8.250 nan 0.000 0.521 227 G N 2.066 110.886 108.800 0.033 0.000 2.544 227 G HA2 0.089 4.049 3.960 -0.000 0.000 0.242 227 G HA3 0.089 4.049 3.960 -0.000 0.000 0.242 227 G C 0.030 174.948 174.900 0.029 0.000 1.247 227 G CA -0.335 44.788 45.100 0.038 0.000 0.840 227 G HN 0.406 nan 8.290 nan 0.000 0.578 228 N N -1.617 117.093 118.700 0.016 0.000 2.577 228 N HA 0.493 5.233 4.740 -0.000 0.000 0.285 228 N C -0.365 175.104 175.510 -0.070 0.000 1.309 228 N CA -1.057 51.983 53.050 -0.017 0.000 0.798 228 N CB 1.946 40.419 38.487 -0.022 0.000 1.463 228 N HN 0.339 nan 8.380 nan 0.000 0.518 229 K N -0.403 119.882 120.400 -0.193 0.000 2.646 229 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 229 K C 0.238 176.507 176.600 -0.552 0.000 1.069 229 K CA -0.295 55.644 56.287 -0.579 0.000 1.067 229 K CB 0.846 32.912 32.500 -0.725 0.000 0.807 229 K HN 0.596 nan 8.250 nan 0.000 0.482 230 A N 1.230 123.915 122.820 -0.225 0.000 2.121 230 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 230 A C 2.091 179.643 177.584 -0.052 0.000 1.154 230 A CA 1.660 53.630 52.037 -0.112 0.000 0.679 230 A CB -0.598 18.382 19.000 -0.033 0.000 0.795 230 A HN 0.376 nan 8.150 nan 0.000 0.458 231 T N -3.866 110.684 114.554 -0.008 0.000 3.129 231 T HA 0.145 4.495 4.350 -0.000 0.000 0.251 231 T C 1.039 175.888 174.700 0.248 0.000 1.117 231 T CA 0.998 63.205 62.100 0.179 0.000 1.034 231 T CB -0.433 68.649 68.868 0.357 0.000 0.968 231 T HN 0.766 nan 8.240 nan 0.000 0.526 232 Y N -0.852 119.456 120.300 0.013 0.000 2.844 232 Y HA 0.494 5.044 4.550 -0.000 0.000 0.256 232 Y C 0.730 176.620 175.900 -0.017 0.000 1.134 232 Y CA -1.135 56.959 58.100 -0.010 0.000 1.209 232 Y CB -0.023 38.408 38.460 -0.048 0.000 1.418 232 Y HN 0.063 nan 8.280 nan 0.000 0.459 233 Q N 2.010 121.679 119.800 -0.218 0.000 2.421 233 Q HA 0.299 4.639 4.340 -0.000 0.000 0.255 233 Q C -0.567 175.366 176.000 -0.112 0.000 1.013 233 Q CA -0.029 55.694 55.803 -0.134 0.000 0.895 233 Q CB 1.041 29.683 28.738 -0.159 0.000 1.271 233 Q HN 0.329 nan 8.270 nan 0.000 0.460 234 M N 1.326 120.822 119.600 -0.173 0.000 2.250 234 M HA 0.047 4.527 4.480 -0.000 0.000 0.344 234 M C 0.018 176.332 176.300 0.024 0.000 1.150 234 M CA -0.421 54.765 55.300 -0.190 0.000 1.147 234 M CB 0.540 32.787 32.600 -0.588 0.000 1.498 234 M HN 0.516 nan 8.290 nan 0.000 0.461 235 D N 3.271 123.728 120.400 0.096 0.000 2.434 235 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 235 D C -1.809 174.734 176.300 0.406 0.000 1.185 235 D CA -1.554 52.560 54.000 0.189 0.000 0.886 235 D CB 1.085 41.963 40.800 0.130 0.000 1.148 235 D HN 0.226 nan 8.370 nan 0.000 0.483 236 P HA -0.157 nan 4.420 nan 0.000 0.218 236 P C 0.835 178.281 177.300 0.244 0.000 1.146 236 P CA 1.560 64.882 63.100 0.370 0.000 0.820 236 P CB 0.143 31.990 31.700 0.245 0.000 0.778 237 A N -1.695 121.242 122.820 0.196 0.000 2.121 237 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 237 A C 0.802 178.490 177.584 0.172 0.000 1.154 237 A CA 1.028 53.148 52.037 0.137 0.000 0.679 237 A CB -0.821 18.240 19.000 0.102 0.000 0.795 237 A HN 0.204 nan 8.150 nan 0.000 0.458 238 N N -0.885 117.980 118.700 0.275 0.000 2.424 238 N HA 0.387 5.127 4.740 -0.000 0.000 0.271 238 N C 0.340 176.049 175.510 0.331 0.000 0.985 238 N CA 0.127 53.331 53.050 0.258 0.000 0.921 238 N CB 1.719 40.332 38.487 0.209 0.000 1.149 238 N HN 0.111 nan 8.380 nan 0.000 0.492 239 S N 1.311 117.153 115.700 0.237 0.000 2.655 239 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 239 S C 0.850 175.573 174.600 0.205 0.000 1.044 239 S CA 0.278 58.616 58.200 0.230 0.000 0.910 239 S CB -0.001 63.294 63.200 0.157 0.000 0.833 239 S HN 0.416 nan 8.310 nan 0.000 0.581 240 D N 1.815 122.320 120.400 0.174 0.000 2.133 240 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 240 D C 1.807 178.268 176.300 0.267 0.000 0.997 240 D CA 1.304 55.417 54.000 0.188 0.000 0.840 240 D CB -0.457 40.450 40.800 0.179 0.000 0.947 240 D HN 0.643 nan 8.370 nan 0.000 0.452 241 E N 0.384 120.730 120.200 0.243 0.000 2.160 241 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 241 E C 1.947 178.674 176.600 0.211 0.000 0.991 241 E CA 1.084 57.624 56.400 0.234 0.000 0.810 241 E CB -0.022 29.758 29.700 0.133 0.000 0.742 241 E HN 0.204 nan 8.360 nan 0.000 0.466 242 A N 0.893 123.826 122.820 0.189 0.000 1.940 242 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 242 A C 2.151 179.839 177.584 0.173 0.000 1.176 242 A CA 1.288 53.421 52.037 0.160 0.000 0.631 242 A CB -0.595 18.542 19.000 0.228 0.000 0.814 242 A HN 0.324 nan 8.150 nan 0.000 0.446 243 L N -1.597 119.749 121.223 0.206 0.000 2.093 243 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 243 L C 2.582 179.548 176.870 0.160 0.000 1.085 243 L CA 1.112 56.106 54.840 0.256 0.000 0.755 243 L CB -0.797 41.342 42.059 0.132 0.000 0.904 243 L HN 0.467 nan 8.230 nan 0.000 0.435 244 H N -0.123 119.043 119.070 0.161 0.000 2.389 244 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 244 H C 2.167 177.523 175.328 0.046 0.000 1.081 244 H CA 1.088 57.200 56.048 0.108 0.000 1.345 244 H CB 0.198 30.008 29.762 0.081 0.000 1.393 244 H HN 0.335 nan 8.280 nan 0.000 0.520 245 E N 0.678 120.961 120.200 0.138 0.000 2.038 245 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 245 E C 2.585 179.160 176.600 -0.042 0.000 1.000 245 E CA 0.645 57.069 56.400 0.040 0.000 0.803 245 E CB -0.381 29.329 29.700 0.016 0.000 0.750 245 E HN 0.179 nan 8.360 nan 0.000 0.448 246 V N 1.800 121.650 119.914 -0.107 0.000 2.255 246 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 246 V C 2.523 178.309 176.094 -0.512 0.000 1.051 246 V CA 1.954 64.049 62.300 -0.342 0.000 1.018 246 V CB -1.025 30.515 31.823 -0.471 0.000 0.641 246 V HN 0.282 nan 8.190 nan 0.000 0.445 247 A N 0.041 122.574 122.820 -0.479 0.000 1.903 247 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 247 A C 2.418 179.941 177.584 -0.103 0.000 1.191 247 A CA 2.779 54.677 52.037 -0.231 0.000 0.638 247 A CB -0.947 18.117 19.000 0.107 0.000 0.823 247 A HN 0.640 nan 8.150 nan 0.000 0.451 248 A N -0.401 122.391 122.820 -0.048 0.000 1.873 248 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 248 A C 1.784 179.343 177.584 -0.042 0.000 1.186 248 A CA 1.856 53.884 52.037 -0.014 0.000 0.616 248 A CB -0.615 18.395 19.000 0.017 0.000 0.823 248 A HN 0.467 nan 8.150 nan 0.000 0.442 249 D N 0.113 120.470 120.400 -0.073 0.000 2.144 249 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 249 D C 1.923 178.178 176.300 -0.074 0.000 0.984 249 D CA 0.978 54.938 54.000 -0.065 0.000 0.834 249 D CB -0.326 40.434 40.800 -0.066 0.000 0.955 249 D HN 0.458 nan 8.370 nan 0.000 0.465 250 L N 0.575 121.724 121.223 -0.122 0.000 2.027 250 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 250 L C 2.540 179.386 176.870 -0.039 0.000 1.074 250 L CA 1.098 55.884 54.840 -0.091 0.000 0.745 250 L CB -0.457 41.520 42.059 -0.135 0.000 0.898 250 L HN -0.026 nan 8.230 nan 0.000 0.433 251 A N -0.051 122.752 122.820 -0.029 0.000 1.940 251 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 251 A C 2.069 179.652 177.584 -0.003 0.000 1.176 251 A CA 1.784 53.820 52.037 -0.001 0.000 0.631 251 A CB -0.460 18.547 19.000 0.011 0.000 0.814 251 A HN 0.487 nan 8.150 nan 0.000 0.446 252 E N -1.907 118.287 120.200 -0.011 0.000 2.482 252 E HA 0.247 4.597 4.350 -0.000 0.000 0.196 252 E C 1.070 177.665 176.600 -0.007 0.000 1.047 252 E CA 0.323 56.719 56.400 -0.007 0.000 0.869 252 E CB -0.064 29.632 29.700 -0.007 0.000 0.836 252 E HN 0.775 nan 8.360 nan 0.000 0.520 253 G N 0.778 109.572 108.800 -0.010 0.000 2.168 253 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.197 253 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.197 253 G C 0.358 175.250 174.900 -0.013 0.000 0.997 253 G CA -0.222 44.873 45.100 -0.008 0.000 0.658 253 G HN 0.431 nan 8.290 nan 0.000 0.513 254 A N 0.338 123.145 122.820 -0.021 0.000 2.565 254 A HA 0.450 4.770 4.320 -0.000 0.000 0.237 254 A C 1.226 178.796 177.584 -0.023 0.000 1.053 254 A CA 1.119 53.140 52.037 -0.027 0.000 0.755 254 A CB 0.259 19.237 19.000 -0.036 0.000 0.980 254 A HN 0.286 nan 8.150 nan 0.000 0.506 255 D N 0.938 121.320 120.400 -0.030 0.000 2.305 255 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 255 D C -0.130 176.165 176.300 -0.008 0.000 0.974 255 D CA 1.230 55.218 54.000 -0.019 0.000 0.871 255 D CB 0.115 40.897 40.800 -0.030 0.000 0.947 255 D HN 0.601 nan 8.370 nan 0.000 0.516 256 M N 0.062 119.637 119.600 -0.042 0.000 2.484 256 M HA 0.258 4.738 4.480 -0.000 0.000 0.289 256 M C -0.804 175.486 176.300 -0.016 0.000 1.206 256 M CA -0.975 54.321 55.300 -0.008 0.000 0.892 256 M CB 3.404 35.847 32.600 -0.263 0.000 1.712 256 M HN -0.263 nan 8.290 nan 0.000 0.462 257 V N -0.192 119.764 119.914 0.069 0.000 2.769 257 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 257 V C -0.887 175.250 176.094 0.073 0.000 1.061 257 V CA -0.621 61.694 62.300 0.024 0.000 0.931 257 V CB 2.066 33.872 31.823 -0.028 0.000 1.010 257 V HN 1.029 nan 8.190 nan 0.000 0.433 258 M N 3.767 123.371 119.600 0.006 0.000 2.518 258 M HA 0.744 5.224 4.480 -0.000 0.000 0.300 258 M C -1.843 174.468 176.300 0.018 0.000 1.175 258 M CA -0.644 54.648 55.300 -0.014 0.000 0.890 258 M CB 2.385 34.852 32.600 -0.223 0.000 1.710 258 M HN 0.669 nan 8.290 nan 0.000 0.453 259 V N 3.841 123.789 119.914 0.056 0.000 2.483 259 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 259 V C -0.636 175.535 176.094 0.128 0.000 1.035 259 V CA -0.600 61.773 62.300 0.121 0.000 0.896 259 V CB 1.732 33.661 31.823 0.176 0.000 0.986 259 V HN 0.819 nan 8.190 nan 0.000 0.447 260 K N 5.738 126.236 120.400 0.164 0.000 2.535 260 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 260 K C -2.951 173.748 176.600 0.164 0.000 0.942 260 K CA -1.553 54.849 56.287 0.191 0.000 0.798 260 K CB 2.996 35.627 32.500 0.218 0.000 1.267 260 K HN 0.337 nan 8.250 nan 0.000 0.434 261 P HA 0.105 nan 4.420 nan 0.000 0.291 261 P C -0.071 177.412 177.300 0.304 0.000 1.287 261 P CA -0.117 63.136 63.100 0.256 0.000 0.767 261 P CB 0.572 32.425 31.700 0.255 0.000 1.290 262 G N -1.331 107.661 108.800 0.320 0.000 2.687 262 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.222 262 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.222 262 G C 1.358 176.587 174.900 0.549 0.000 1.445 262 G CA 0.311 45.661 45.100 0.418 0.000 0.836 262 G HN 0.426 nan 8.290 nan 0.000 0.598 263 M N 1.318 121.193 119.600 0.458 0.000 2.082 263 M HA -0.039 4.441 4.480 -0.000 0.000 0.258 263 M C -0.595 175.696 176.300 -0.015 0.000 1.069 263 M CA 1.718 57.092 55.300 0.123 0.000 1.102 263 M CB -0.731 31.888 32.600 0.033 0.000 1.336 263 M HN 0.092 nan 8.290 nan 0.000 0.404 264 P HA -0.101 nan 4.420 nan 0.000 0.236 264 P C -0.370 176.507 177.300 -0.704 0.000 1.172 264 P CA 1.317 64.190 63.100 -0.378 0.000 0.759 264 P CB -0.257 31.177 31.700 -0.444 0.000 0.843 265 Y N -2.455 117.825 120.300 -0.033 0.000 2.721 265 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 265 Y C 1.648 177.578 175.900 0.051 0.000 1.136 265 Y CA -0.333 57.745 58.100 -0.038 0.000 1.142 265 Y CB -0.402 38.015 38.460 -0.072 0.000 1.212 265 Y HN -0.218 nan 8.280 nan 0.000 0.565 266 L N 0.703 121.993 121.223 0.111 0.000 2.127 266 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 266 L C 2.153 179.072 176.870 0.081 0.000 1.089 266 L CA 1.824 56.729 54.840 0.108 0.000 0.757 266 L CB -0.231 41.838 42.059 0.017 0.000 0.899 266 L HN 0.449 nan 8.230 nan 0.000 0.434 267 D N 0.318 120.745 120.400 0.045 0.000 2.178 267 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 267 D C 2.010 178.368 176.300 0.098 0.000 0.980 267 D CA 1.135 55.163 54.000 0.047 0.000 0.842 267 D CB -0.165 40.645 40.800 0.016 0.000 0.948 267 D HN 0.258 nan 8.370 nan 0.000 0.472 268 I N 1.200 121.863 120.570 0.154 0.000 2.286 268 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 268 I C 2.810 179.039 176.117 0.186 0.000 1.104 268 I CA 0.372 61.797 61.300 0.209 0.000 1.397 268 I CB -1.137 37.056 38.000 0.321 0.000 1.072 268 I HN -0.040 nan 8.210 nan 0.000 0.417 269 V N 1.465 121.486 119.914 0.180 0.000 2.282 269 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 269 V C 2.807 178.968 176.094 0.112 0.000 1.057 269 V CA 2.343 64.732 62.300 0.148 0.000 1.032 269 V CB -0.947 30.975 31.823 0.164 0.000 0.645 269 V HN 0.345 nan 8.190 nan 0.000 0.447 270 R N 0.469 121.024 120.500 0.092 0.000 2.082 270 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 270 R C 2.448 178.786 176.300 0.063 0.000 1.136 270 R CA 1.886 58.022 56.100 0.060 0.000 0.935 270 R CB -0.502 29.821 30.300 0.037 0.000 0.842 270 R HN 0.447 nan 8.270 nan 0.000 0.430 271 R N -0.432 120.114 120.500 0.077 0.000 2.083 271 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 271 R C 2.299 178.657 176.300 0.096 0.000 1.137 271 R CA 1.742 57.884 56.100 0.070 0.000 0.951 271 R CB -0.638 29.714 30.300 0.088 0.000 0.851 271 R HN 0.132 nan 8.270 nan 0.000 0.434 272 V N 1.616 121.631 119.914 0.168 0.000 2.295 272 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 272 V C 2.349 178.594 176.094 0.252 0.000 1.049 272 V CA 1.927 64.395 62.300 0.280 0.000 1.024 272 V CB -0.437 31.529 31.823 0.240 0.000 0.648 272 V HN 0.216 nan 8.190 nan 0.000 0.447 273 K N 0.726 121.212 120.400 0.142 0.000 2.026 273 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 273 K C 1.720 178.360 176.600 0.066 0.000 1.048 273 K CA 1.951 58.298 56.287 0.099 0.000 0.929 273 K CB -0.745 31.788 32.500 0.054 0.000 0.713 273 K HN 0.428 nan 8.250 nan 0.000 0.439 274 D N 0.206 120.626 120.400 0.032 0.000 2.097 274 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 274 D C 1.847 178.102 176.300 -0.076 0.000 0.989 274 D CA 1.295 55.287 54.000 -0.013 0.000 0.827 274 D CB -0.202 40.588 40.800 -0.017 0.000 0.966 274 D HN 0.355 nan 8.370 nan 0.000 0.456 275 E N -0.444 119.660 120.200 -0.161 0.000 2.028 275 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 275 E C 1.651 177.963 176.600 -0.481 0.000 0.988 275 E CA 1.135 57.269 56.400 -0.443 0.000 0.799 275 E CB -0.256 28.954 29.700 -0.817 0.000 0.755 275 E HN 0.266 nan 8.360 nan 0.000 0.447 276 F N -0.541 119.415 119.950 0.010 0.000 2.582 276 F HA 0.359 4.886 4.527 -0.000 0.000 0.290 276 F C 0.649 176.457 175.800 0.014 0.000 1.115 276 F CA 0.209 58.216 58.000 0.012 0.000 1.445 276 F CB 0.111 39.121 39.000 0.016 0.000 1.126 276 F HN -0.192 nan 8.300 nan 0.000 0.574 277 R N -0.035 120.560 120.500 0.159 0.000 3.422 277 R HA -0.145 4.195 4.340 -0.000 0.000 0.267 277 R C -0.426 175.937 176.300 0.105 0.000 1.074 277 R CA 0.435 56.593 56.100 0.096 0.000 0.718 277 R CB -1.838 28.496 30.300 0.057 0.000 1.157 277 R HN 0.278 nan 8.270 nan 0.000 0.440 278 A N 0.011 122.910 122.820 0.131 0.000 2.322 278 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 278 A C -2.496 175.140 177.584 0.088 0.000 1.134 278 A CA -1.893 50.207 52.037 0.104 0.000 0.831 278 A CB 0.906 19.967 19.000 0.103 0.000 1.288 278 A HN -0.056 nan 8.150 nan 0.000 0.472 279 P HA 0.230 nan 4.420 nan 0.000 0.265 279 P C -0.674 176.744 177.300 0.198 0.000 1.222 279 P CA 0.647 63.833 63.100 0.142 0.000 0.767 279 P CB 0.511 32.372 31.700 0.269 0.000 0.801 280 T N 4.647 119.191 114.554 -0.017 0.000 2.786 280 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 280 T C -0.512 174.053 174.700 -0.225 0.000 0.992 280 T CA -0.092 62.014 62.100 0.009 0.000 0.954 280 T CB 0.188 69.059 68.868 0.004 0.000 0.934 280 T HN 0.027 nan 8.240 nan 0.000 0.440 281 F N 1.639 121.543 119.950 -0.077 0.000 2.556 281 F HA 0.805 5.332 4.527 -0.000 0.000 0.327 281 F C 0.027 175.738 175.800 -0.148 0.000 1.059 281 F CA -1.116 56.803 58.000 -0.135 0.000 0.953 281 F CB 1.750 40.639 39.000 -0.185 0.000 1.227 281 F HN 0.257 nan 8.300 nan 0.000 0.478 282 V N 2.135 122.003 119.914 -0.076 0.000 2.808 282 V HA 0.458 4.578 4.120 -0.000 0.000 0.308 282 V C -2.075 173.866 176.094 -0.254 0.000 1.099 282 V CA -0.680 61.523 62.300 -0.161 0.000 0.920 282 V CB 2.001 33.677 31.823 -0.245 0.000 1.014 282 V HN 0.583 nan 8.190 nan 0.000 0.425 283 Y N 4.913 125.068 120.300 -0.241 0.000 2.385 283 Y HA 0.447 4.997 4.550 -0.000 0.000 0.341 283 Y C 0.358 176.161 175.900 -0.162 0.000 0.965 283 Y CA -0.304 57.674 58.100 -0.204 0.000 1.180 283 Y CB 1.430 39.833 38.460 -0.095 0.000 1.139 283 Y HN 0.726 nan 8.280 nan 0.000 0.502 284 Q N 6.602 126.440 119.800 0.063 0.000 2.402 284 Q HA 0.390 4.729 4.340 -0.000 0.000 0.238 284 Q C -0.505 175.788 176.000 0.488 0.000 1.126 284 Q CA -0.513 55.443 55.803 0.256 0.000 0.904 284 Q CB 0.247 29.143 28.738 0.263 0.000 1.357 284 Q HN 0.663 nan 8.270 nan 0.000 0.491 285 V N 1.366 121.540 119.914 0.434 0.000 3.214 285 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 285 V C 1.456 177.843 176.094 0.489 0.000 1.078 285 V CA 0.384 62.919 62.300 0.392 0.000 1.077 285 V CB 1.152 33.095 31.823 0.200 0.000 1.121 285 V HN 0.922 nan 8.190 nan 0.000 0.468 286 S N 1.752 117.706 115.700 0.423 0.000 2.381 286 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 286 S C 1.907 176.662 174.600 0.257 0.000 1.052 286 S CA 1.849 60.156 58.200 0.177 0.000 1.068 286 S CB -1.649 61.622 63.200 0.119 0.000 0.918 286 S HN 1.650 nan 8.310 nan 0.000 0.448 287 G N 1.252 110.235 108.800 0.306 0.000 2.422 287 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 287 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 287 G C 1.380 176.491 174.900 0.351 0.000 1.146 287 G CA 0.785 46.083 45.100 0.331 0.000 0.769 287 G HN 0.686 nan 8.290 nan 0.000 0.547 288 E N -0.684 119.723 120.200 0.344 0.000 2.047 288 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 288 E C 2.056 178.942 176.600 0.478 0.000 0.987 288 E CA 0.891 57.513 56.400 0.369 0.000 0.799 288 E CB -0.291 29.607 29.700 0.330 0.000 0.752 288 E HN 0.528 nan 8.360 nan 0.000 0.449 289 Y N 1.542 122.006 120.300 0.274 0.000 2.081 289 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 289 Y C 2.292 178.270 175.900 0.130 0.000 1.163 289 Y CA 1.862 60.017 58.100 0.091 0.000 1.135 289 Y CB -0.502 37.899 38.460 -0.099 0.000 0.970 289 Y HN 0.007 nan 8.280 nan 0.000 0.498 290 A N 1.242 124.160 122.820 0.165 0.000 1.908 290 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 290 A C 2.399 180.009 177.584 0.044 0.000 1.181 290 A CA 2.364 54.439 52.037 0.064 0.000 0.627 290 A CB -1.113 17.962 19.000 0.125 0.000 0.818 290 A HN 0.751 nan 8.150 nan 0.000 0.445 291 M N -1.982 117.694 119.600 0.126 0.000 2.229 291 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 291 M C 1.906 178.223 176.300 0.028 0.000 1.063 291 M CA 2.263 57.611 55.300 0.081 0.000 1.114 291 M CB -0.878 31.783 32.600 0.101 0.000 1.387 291 M HN 0.404 nan 8.290 nan 0.000 0.420 292 H N 0.334 119.458 119.070 0.089 0.000 2.326 292 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 292 H C 2.079 177.438 175.328 0.050 0.000 1.081 292 H CA 2.393 58.508 56.048 0.112 0.000 1.334 292 H CB -0.185 29.728 29.762 0.252 0.000 1.385 292 H HN 0.334 nan 8.280 nan 0.000 0.504 293 M N 0.215 119.857 119.600 0.069 0.000 2.108 293 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 293 M C 2.361 178.624 176.300 -0.062 0.000 1.066 293 M CA 1.720 56.983 55.300 -0.061 0.000 1.107 293 M CB -0.668 31.710 32.600 -0.369 0.000 1.356 293 M HN 0.322 nan 8.290 nan 0.000 0.406 294 G N -0.952 107.803 108.800 -0.074 0.000 2.421 294 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 294 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 294 G C 1.560 176.332 174.900 -0.215 0.000 1.171 294 G CA 1.109 46.133 45.100 -0.126 0.000 0.775 294 G HN 0.657 nan 8.290 nan 0.000 0.543 295 A N 0.670 123.428 122.820 -0.103 0.000 1.902 295 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 295 A C 2.422 179.959 177.584 -0.080 0.000 1.181 295 A CA 1.375 53.385 52.037 -0.045 0.000 0.623 295 A CB -0.368 18.709 19.000 0.129 0.000 0.818 295 A HN 0.389 nan 8.150 nan 0.000 0.443 296 I N 0.336 120.886 120.570 -0.034 0.000 2.179 296 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 296 I C 2.900 178.969 176.117 -0.079 0.000 1.088 296 I CA 1.832 63.119 61.300 -0.022 0.000 1.357 296 I CB -0.465 37.547 38.000 0.019 0.000 1.051 296 I HN 0.646 nan 8.210 nan 0.000 0.409 297 Q N 0.702 120.431 119.800 -0.118 0.000 2.167 297 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 297 Q C 1.422 177.285 176.000 -0.228 0.000 0.970 297 Q CA 1.548 57.271 55.803 -0.134 0.000 0.855 297 Q CB -0.403 28.266 28.738 -0.115 0.000 0.911 297 Q HN 0.423 nan 8.270 nan 0.000 0.438 298 N N 0.664 119.110 118.700 -0.422 0.000 2.515 298 N HA 0.032 4.771 4.740 -0.000 0.000 0.185 298 N C 0.790 176.037 175.510 -0.438 0.000 1.109 298 N CA 1.158 53.793 53.050 -0.692 0.000 0.903 298 N CB 0.306 37.751 38.487 -1.737 0.000 0.969 298 N HN 0.583 nan 8.380 nan 0.000 0.450 299 G N -0.520 108.163 108.800 -0.196 0.000 2.160 299 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.251 299 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.251 299 G C 0.518 175.525 174.900 0.179 0.000 1.008 299 G CA 0.335 45.434 45.100 -0.001 0.000 0.724 299 G HN 0.300 nan 8.290 nan 0.000 0.514 300 W N -0.541 120.756 121.300 -0.005 0.000 2.640 300 W HA 0.529 5.189 4.660 -0.000 0.000 0.268 300 W C 1.290 177.800 176.519 -0.015 0.000 1.263 300 W CA 0.083 57.420 57.345 -0.012 0.000 1.344 300 W CB -0.091 29.359 29.460 -0.017 0.000 1.093 300 W HN 0.212 nan 8.180 nan 0.000 0.603 301 L N -0.159 121.183 121.223 0.199 0.000 2.408 301 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 301 L C 0.324 177.233 176.870 0.064 0.000 0.986 301 L CA -1.102 53.803 54.840 0.109 0.000 0.820 301 L CB 1.545 43.660 42.059 0.093 0.000 1.303 301 L HN -0.334 nan 8.230 nan 0.000 0.411 302 A N 1.557 124.403 122.820 0.043 0.000 2.425 302 A HA 0.129 4.449 4.320 -0.000 0.000 0.242 302 A C 1.118 178.704 177.584 0.003 0.000 1.077 302 A CA -0.129 51.921 52.037 0.021 0.000 0.781 302 A CB 0.325 19.332 19.000 0.013 0.000 1.020 302 A HN 0.872 nan 8.150 nan 0.000 0.494 303 E N 1.057 121.252 120.200 -0.008 0.000 2.147 303 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 303 E C 2.322 178.882 176.600 -0.066 0.000 1.005 303 E CA 1.833 58.213 56.400 -0.034 0.000 0.810 303 E CB -0.323 29.365 29.700 -0.020 0.000 0.736 303 E HN 0.897 nan 8.360 nan 0.000 0.460 304 S N 0.406 116.080 115.700 -0.044 0.000 2.462 304 S HA -0.131 4.339 4.470 -0.000 0.000 0.243 304 S C 2.109 176.666 174.600 -0.071 0.000 1.003 304 S CA 1.116 59.284 58.200 -0.053 0.000 0.970 304 S CB -0.469 62.712 63.200 -0.032 0.000 0.762 304 S HN 0.125 nan 8.310 nan 0.000 0.510 305 V N 1.534 121.414 119.914 -0.057 0.000 2.594 305 V HA -0.111 4.009 4.120 -0.000 0.000 0.253 305 V C 2.050 178.054 176.094 -0.151 0.000 1.069 305 V CA 1.618 63.894 62.300 -0.039 0.000 1.082 305 V CB -0.596 31.266 31.823 0.065 0.000 0.680 305 V HN 0.614 nan 8.190 nan 0.000 0.469 306 I N -0.613 119.786 120.570 -0.286 0.000 2.076 306 I HA -0.284 3.886 4.170 -0.000 0.000 0.237 306 I C 2.300 178.236 176.117 -0.303 0.000 1.059 306 I CA 1.963 62.945 61.300 -0.530 0.000 1.317 306 I CB -0.394 37.177 38.000 -0.715 0.000 1.037 306 I HN 0.237 nan 8.210 nan 0.000 0.398 307 L N 0.213 121.325 121.223 -0.186 0.000 2.131 307 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 307 L C 2.573 179.385 176.870 -0.097 0.000 1.092 307 L CA 1.305 56.081 54.840 -0.107 0.000 0.759 307 L CB -0.592 41.424 42.059 -0.071 0.000 0.903 307 L HN 0.367 nan 8.230 nan 0.000 0.435 308 E N 0.270 120.408 120.200 -0.104 0.000 2.077 308 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 308 E C 2.305 178.825 176.600 -0.133 0.000 0.989 308 E CA 1.606 57.950 56.400 -0.094 0.000 0.800 308 E CB 0.084 29.742 29.700 -0.069 0.000 0.746 308 E HN 0.495 nan 8.360 nan 0.000 0.452 309 S N 0.260 115.862 115.700 -0.164 0.000 2.382 309 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 309 S C 2.041 176.472 174.600 -0.281 0.000 1.027 309 S CA 0.949 59.005 58.200 -0.240 0.000 0.991 309 S CB -0.445 62.571 63.200 -0.306 0.000 0.823 309 S HN 0.294 nan 8.310 nan 0.000 0.469 310 L N 0.914 122.081 121.223 -0.092 0.000 2.095 310 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 310 L C 2.984 179.873 176.870 0.031 0.000 1.080 310 L CA 1.368 56.267 54.840 0.097 0.000 0.759 310 L CB -1.259 40.870 42.059 0.116 0.000 0.914 310 L HN 0.315 nan 8.230 nan 0.000 0.439 311 T N 0.356 114.883 114.554 -0.046 0.000 2.737 311 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 311 T C 2.043 176.692 174.700 -0.086 0.000 1.040 311 T CA 1.413 63.483 62.100 -0.050 0.000 1.142 311 T CB -0.274 68.560 68.868 -0.056 0.000 0.861 311 T HN 0.455 nan 8.240 nan 0.000 0.456 312 A N 1.161 123.866 122.820 -0.192 0.000 1.892 312 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 312 A C 1.941 179.399 177.584 -0.211 0.000 1.188 312 A CA 1.557 53.441 52.037 -0.255 0.000 0.631 312 A CB -1.024 17.737 19.000 -0.399 0.000 0.822 312 A HN 0.456 nan 8.150 nan 0.000 0.447 313 F N 0.422 120.359 119.950 -0.022 0.000 2.126 313 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 313 F C 2.383 178.157 175.800 -0.043 0.000 1.096 313 F CA 1.557 59.542 58.000 -0.024 0.000 1.255 313 F CB -0.413 38.572 39.000 -0.025 0.000 0.997 313 F HN 0.068 nan 8.300 nan 0.000 0.479 314 K N 0.248 120.722 120.400 0.124 0.000 2.002 314 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 314 K C 2.224 178.831 176.600 0.011 0.000 1.048 314 K CA 1.169 57.479 56.287 0.039 0.000 0.930 314 K CB -0.794 31.715 32.500 0.015 0.000 0.714 314 K HN 0.207 nan 8.250 nan 0.000 0.438 315 R N 0.662 121.158 120.500 -0.006 0.000 2.103 315 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 315 R C 2.018 178.312 176.300 -0.010 0.000 1.142 315 R CA 1.601 57.689 56.100 -0.021 0.000 0.960 315 R CB -0.188 30.087 30.300 -0.043 0.000 0.858 315 R HN 0.201 nan 8.270 nan 0.000 0.439 316 A N -0.991 121.833 122.820 0.007 0.000 2.119 316 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 316 A C 1.459 179.065 177.584 0.037 0.000 1.153 316 A CA 1.326 53.379 52.037 0.027 0.000 0.692 316 A CB 0.007 19.042 19.000 0.059 0.000 0.799 316 A HN 0.612 nan 8.150 nan 0.000 0.458 317 G N -2.890 105.927 108.800 0.029 0.000 2.273 317 G HA2 0.251 4.211 3.960 -0.000 0.000 0.162 317 G HA3 0.251 4.211 3.960 -0.000 0.000 0.162 317 G C 0.283 175.172 174.900 -0.018 0.000 1.006 317 G CA 0.002 45.108 45.100 0.010 0.000 0.704 317 G HN 1.355 nan 8.290 nan 0.000 0.487 318 A N 0.546 123.360 122.820 -0.011 0.000 2.440 318 A HA 0.551 4.871 4.320 -0.000 0.000 0.251 318 A C 1.127 178.586 177.584 -0.208 0.000 1.089 318 A CA 0.727 52.700 52.037 -0.108 0.000 0.779 318 A CB 0.321 19.280 19.000 -0.069 0.000 1.022 318 A HN 0.186 nan 8.150 nan 0.000 0.492 319 D N 1.666 121.820 120.400 -0.409 0.000 2.194 319 D HA 0.105 4.745 4.640 -0.000 0.000 0.204 319 D C 0.903 176.842 176.300 -0.601 0.000 0.964 319 D CA 1.727 55.424 54.000 -0.505 0.000 0.846 319 D CB 0.338 40.772 40.800 -0.609 0.000 0.962 319 D HN 0.694 nan 8.370 nan 0.000 0.490 320 G N 0.040 108.325 108.800 -0.858 0.000 2.718 320 G HA2 0.586 4.546 3.960 -0.000 0.000 0.295 320 G HA3 0.586 4.546 3.960 -0.000 0.000 0.295 320 G C -1.471 173.287 174.900 -0.237 0.000 1.421 320 G CA -0.620 44.216 45.100 -0.440 0.000 0.902 320 G HN -0.012 nan 8.290 nan 0.000 0.501 321 I N 0.878 121.359 120.570 -0.148 0.000 2.468 321 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 321 I C -0.882 175.068 176.117 -0.279 0.000 1.039 321 I CA -0.691 60.450 61.300 -0.264 0.000 1.074 321 I CB 2.119 39.972 38.000 -0.246 0.000 1.228 321 I HN 0.124 nan 8.210 nan 0.000 0.436 322 L N 5.536 126.507 121.223 -0.421 0.000 2.315 322 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 322 L C 0.424 176.939 176.870 -0.591 0.000 1.089 322 L CA 0.510 54.969 54.840 -0.635 0.000 0.833 322 L CB 0.780 42.167 42.059 -1.121 0.000 1.170 322 L HN 0.604 nan 8.230 nan 0.000 0.442 323 T N 1.599 115.865 114.554 -0.480 0.000 3.032 323 T HA 0.365 4.715 4.350 -0.000 0.000 0.312 323 T C 0.582 175.064 174.700 -0.363 0.000 1.078 323 T CA -0.384 61.549 62.100 -0.279 0.000 1.028 323 T CB 0.464 69.331 68.868 -0.001 0.000 1.091 323 T HN 0.386 nan 8.240 nan 0.000 0.457 324 Y N 2.976 123.170 120.300 -0.177 0.000 2.571 324 Y HA 0.163 4.713 4.550 -0.000 0.000 0.294 324 Y C 1.354 177.070 175.900 -0.306 0.000 1.141 324 Y CA 0.397 58.246 58.100 -0.417 0.000 1.308 324 Y CB -0.294 37.658 38.460 -0.847 0.000 1.002 324 Y HN 0.640 nan 8.280 nan 0.000 0.551 325 F N -0.687 119.375 119.950 0.187 0.000 2.811 325 F HA 0.136 4.663 4.527 -0.000 0.000 0.301 325 F C 2.179 178.004 175.800 0.042 0.000 1.151 325 F CA -0.028 58.082 58.000 0.184 0.000 1.412 325 F CB -0.823 38.291 39.000 0.189 0.000 1.113 325 F HN 0.039 nan 8.300 nan 0.000 0.579 326 A N 0.441 123.306 122.820 0.074 0.000 1.903 326 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 326 A C 2.436 180.024 177.584 0.006 0.000 1.191 326 A CA 2.235 54.258 52.037 -0.024 0.000 0.638 326 A CB -0.694 18.196 19.000 -0.184 0.000 0.823 326 A HN 0.355 nan 8.150 nan 0.000 0.451 327 K N -0.621 119.781 120.400 0.003 0.000 2.002 327 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 327 K C 2.375 179.054 176.600 0.131 0.000 1.048 327 K CA 1.647 57.986 56.287 0.086 0.000 0.930 327 K CB -0.267 32.331 32.500 0.163 0.000 0.714 327 K HN 0.722 nan 8.250 nan 0.000 0.438 328 Q N 0.009 119.916 119.800 0.178 0.000 2.061 328 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 328 Q C 2.181 178.247 176.000 0.110 0.000 0.984 328 Q CA 1.612 57.519 55.803 0.173 0.000 0.846 328 Q CB -0.325 28.571 28.738 0.262 0.000 0.902 328 Q HN 0.372 nan 8.270 nan 0.000 0.421 329 A N 1.611 124.497 122.820 0.111 0.000 1.883 329 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 329 A C 2.423 180.033 177.584 0.043 0.000 1.186 329 A CA 1.808 53.879 52.037 0.055 0.000 0.624 329 A CB -0.944 18.092 19.000 0.061 0.000 0.822 329 A HN 0.422 nan 8.150 nan 0.000 0.444 330 A N -0.347 122.502 122.820 0.049 0.000 1.902 330 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 330 A C 1.905 179.518 177.584 0.047 0.000 1.181 330 A CA 1.685 53.746 52.037 0.041 0.000 0.623 330 A CB -0.586 18.440 19.000 0.043 0.000 0.818 330 A HN 0.651 nan 8.150 nan 0.000 0.443 331 E N -0.362 119.875 120.200 0.062 0.000 2.049 331 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 331 E C 2.342 178.967 176.600 0.041 0.000 1.007 331 E CA 1.664 58.099 56.400 0.058 0.000 0.809 331 E CB -0.254 29.490 29.700 0.073 0.000 0.749 331 E HN 0.726 nan 8.360 nan 0.000 0.450 332 Q N 0.307 120.128 119.800 0.036 0.000 2.050 332 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 332 Q C 2.451 178.460 176.000 0.016 0.000 0.980 332 Q CA 1.078 56.893 55.803 0.020 0.000 0.840 332 Q CB -0.143 28.599 28.738 0.007 0.000 0.898 332 Q HN 0.317 nan 8.270 nan 0.000 0.424 333 L N 0.327 121.560 121.223 0.016 0.000 2.046 333 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 333 L C 2.735 179.615 176.870 0.016 0.000 1.077 333 L CA 1.128 55.975 54.840 0.013 0.000 0.747 333 L CB -0.497 41.569 42.059 0.012 0.000 0.896 333 L HN 0.221 nan 8.230 nan 0.000 0.432 334 R N 0.427 120.940 120.500 0.022 0.000 2.083 334 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 334 R C 2.418 178.730 176.300 0.020 0.000 1.137 334 R CA 1.577 57.691 56.100 0.023 0.000 0.951 334 R CB -0.049 30.268 30.300 0.029 0.000 0.851 334 R HN 0.317 nan 8.270 nan 0.000 0.434 335 R N -0.806 119.707 120.500 0.021 0.000 2.052 335 R HA 0.130 4.470 4.340 -0.000 0.000 0.224 335 R C 0.827 177.137 176.300 0.015 0.000 1.165 335 R CA 1.098 57.209 56.100 0.019 0.000 0.939 335 R CB 0.003 30.316 30.300 0.021 0.000 0.834 335 R HN 0.395 nan 8.270 nan 0.000 0.435 336 G N 0.000 108.808 108.800 0.013 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