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 1x8l_1_A DATA FIRST_RESID 8 DATA SEQUENCE PFPYEFRELN PEEDKLVKAN LGAFPTTYVK LGPKGYMVYR PYLKDAANIY DATA SEQUENCE NMPLRPTDVF VASYQRSGTT MTQELVWLIE NDLNFEAAKT YMSLRYIYLD DATA SEQUENCE GFMIYDPEKQ EEYNDILPNP ENLDMERYLG LLEYSSRPGS SLLAAVPPTE DATA SEQUENCE KRFVKTHLPL SLMPPNMLDT VKMVYLARDP RDVAVSSFHH ARLLYLLNKQ DATA SEQUENCE SNFKDFWEMF HRGLYTLTPY FEHVKEAWAK RHDPNMLFLF YEDYLKDLPG DATA SEQUENCE SIARIADFLG KKLSEEQIQR LSEHLNFEKF KNNGAVNMED YREIGILADG DATA SEQUENCE EHFIRKGKAG CWRDYFDEEM TKQAEKWIKD NLKDTDLRYP NM 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.357 177.300 0.095 0.000 1.155 8 P CA 0.000 63.167 63.100 0.111 0.000 0.800 8 P CB 0.000 31.766 31.700 0.110 0.000 0.726 9 F N 4.296 124.193 119.950 -0.089 0.000 2.471 9 F HA 0.337 4.863 4.527 -0.001 0.000 0.365 9 F C -0.796 174.806 175.800 -0.329 0.000 1.095 9 F CA -1.588 56.256 58.000 -0.260 0.000 1.174 9 F CB 1.044 39.975 39.000 -0.114 0.000 1.105 9 F HN -0.051 nan 8.300 nan 0.000 0.535 10 P HA -0.021 nan 4.420 nan 0.000 0.240 10 P C -0.811 175.966 177.300 -0.870 0.000 1.190 10 P CA 0.727 63.303 63.100 -0.874 0.000 0.781 10 P CB 0.035 31.150 31.700 -0.974 0.000 0.931 11 Y N 0.340 120.156 120.300 -0.806 0.000 2.352 11 Y HA 0.334 4.882 4.550 -0.004 0.000 0.326 11 Y C 1.256 177.075 175.900 -0.134 0.000 1.166 11 Y CA -1.136 56.701 58.100 -0.439 0.000 1.182 11 Y CB 1.023 39.212 38.460 -0.453 0.000 1.216 11 Y HN -0.241 nan 8.280 nan 0.000 0.474 12 E N 2.180 122.468 120.200 0.145 0.000 2.280 12 E HA 0.311 4.660 4.350 -0.003 0.000 0.261 12 E C -1.057 175.696 176.600 0.254 0.000 1.088 12 E CA -0.571 55.917 56.400 0.147 0.000 0.915 12 E CB 1.508 31.212 29.700 0.006 0.000 1.141 12 E HN 0.524 nan 8.360 nan 0.000 0.433 13 F N -1.149 118.887 119.950 0.144 0.000 2.579 13 F HA 0.737 5.262 4.527 -0.003 0.000 0.324 13 F C -0.344 175.506 175.800 0.084 0.000 1.058 13 F CA -1.202 56.873 58.000 0.125 0.000 0.944 13 F CB 1.262 40.358 39.000 0.160 0.000 1.245 13 F HN 0.335 nan 8.300 nan 0.000 0.477 14 R N 0.252 120.828 120.500 0.127 0.000 2.808 14 R HA 0.527 4.865 4.340 -0.003 0.000 0.272 14 R C -1.268 175.150 176.300 0.196 0.000 0.995 14 R CA -1.080 55.030 56.100 0.017 0.000 0.917 14 R CB 1.560 31.845 30.300 -0.025 0.000 1.217 14 R HN 0.482 nan 8.270 nan 0.000 0.471 15 E N 1.615 121.899 120.200 0.140 0.000 2.390 15 E HA 0.136 4.484 4.350 -0.003 0.000 0.261 15 E C 0.092 176.747 176.600 0.091 0.000 1.076 15 E CA -0.330 56.160 56.400 0.150 0.000 0.905 15 E CB 0.613 30.381 29.700 0.113 0.000 0.984 15 E HN 0.403 nan 8.360 nan 0.000 0.427 16 L N 2.832 124.110 121.223 0.090 0.000 2.485 16 L HA -0.053 4.286 4.340 -0.003 0.000 0.275 16 L C 0.963 177.853 176.870 0.033 0.000 1.207 16 L CA -0.283 54.587 54.840 0.050 0.000 0.855 16 L CB -0.196 41.898 42.059 0.059 0.000 1.114 16 L HN 0.514 nan 8.230 nan 0.000 0.485 17 N N 3.363 122.068 118.700 0.009 0.000 2.379 17 N HA 0.256 4.994 4.740 -0.003 0.000 0.260 17 N C -2.211 173.300 175.510 0.002 0.000 1.254 17 N CA -1.678 51.373 53.050 0.002 0.000 0.958 17 N CB -0.081 38.398 38.487 -0.012 0.000 1.208 17 N HN 0.150 nan 8.380 nan 0.000 0.532 18 P HA -0.175 nan 4.420 nan 0.000 0.215 18 P C 1.067 178.362 177.300 -0.008 0.000 1.157 18 P CA 1.508 64.609 63.100 0.001 0.000 0.868 18 P CB 0.102 31.802 31.700 -0.001 0.000 0.788 19 E N 0.152 120.340 120.200 -0.020 0.000 2.110 19 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 19 E C 1.781 178.355 176.600 -0.043 0.000 0.988 19 E CA 1.188 57.568 56.400 -0.033 0.000 0.804 19 E CB -0.234 29.440 29.700 -0.044 0.000 0.745 19 E HN 0.282 nan 8.360 nan 0.000 0.458 20 E N 0.211 120.385 120.200 -0.043 0.000 2.072 20 E HA -0.175 4.174 4.350 -0.003 0.000 0.191 20 E C 1.884 178.473 176.600 -0.019 0.000 0.985 20 E CA 1.082 57.450 56.400 -0.052 0.000 0.801 20 E CB -0.026 29.643 29.700 -0.052 0.000 0.750 20 E HN 0.247 nan 8.360 nan 0.000 0.452 21 D N 0.623 121.028 120.400 0.008 0.000 2.144 21 D HA -0.163 4.475 4.640 -0.003 0.000 0.199 21 D C 1.810 178.131 176.300 0.034 0.000 0.984 21 D CA 1.032 55.055 54.000 0.037 0.000 0.834 21 D CB -0.006 40.819 40.800 0.041 0.000 0.955 21 D HN 0.043 nan 8.370 nan 0.000 0.465 22 K N -0.075 120.333 120.400 0.013 0.000 2.057 22 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 22 K C 2.059 178.662 176.600 0.005 0.000 1.050 22 K CA 0.560 56.854 56.287 0.011 0.000 0.935 22 K CB -0.182 32.317 32.500 -0.001 0.000 0.715 22 K HN 0.005 nan 8.250 nan 0.000 0.439 23 L N 1.117 122.327 121.223 -0.021 0.000 2.046 23 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 23 L C 2.018 178.884 176.870 -0.008 0.000 1.077 23 L CA 1.377 56.192 54.840 -0.042 0.000 0.747 23 L CB -0.385 41.613 42.059 -0.101 0.000 0.896 23 L HN 0.043 nan 8.230 nan 0.000 0.432 24 V N -0.493 119.435 119.914 0.024 0.000 2.307 24 V HA -0.253 3.865 4.120 -0.003 0.000 0.245 24 V C 2.678 178.854 176.094 0.137 0.000 1.045 24 V CA 1.655 64.015 62.300 0.101 0.000 1.024 24 V CB -0.630 31.289 31.823 0.159 0.000 0.651 24 V HN 0.413 nan 8.190 nan 0.000 0.449 25 K N 0.067 120.531 120.400 0.107 0.000 2.103 25 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 25 K C 2.177 178.839 176.600 0.104 0.000 1.048 25 K CA 1.575 57.926 56.287 0.107 0.000 0.930 25 K CB -0.359 32.187 32.500 0.076 0.000 0.716 25 K HN 0.468 nan 8.250 nan 0.000 0.444 26 A N 1.399 124.267 122.820 0.080 0.000 2.067 26 A HA -0.132 4.187 4.320 -0.003 0.000 0.219 26 A C 1.724 179.372 177.584 0.106 0.000 1.158 26 A CA 1.292 53.374 52.037 0.075 0.000 0.661 26 A CB -0.199 18.827 19.000 0.044 0.000 0.801 26 A HN 0.326 nan 8.150 nan 0.000 0.452 27 N N -0.967 117.812 118.700 0.132 0.000 2.428 27 N HA 0.119 4.857 4.740 -0.003 0.000 0.181 27 N C 0.245 175.890 175.510 0.226 0.000 1.028 27 N CA 0.823 53.988 53.050 0.192 0.000 0.877 27 N CB 0.170 38.782 38.487 0.209 0.000 1.064 27 N HN 0.347 nan 8.380 nan 0.000 0.434 28 L N 0.557 121.924 121.223 0.240 0.000 3.168 28 L HA 0.370 4.708 4.340 -0.003 0.000 0.277 28 L C 1.500 178.520 176.870 0.249 0.000 1.308 28 L CA -0.258 54.751 54.840 0.281 0.000 0.976 28 L CB 1.210 43.486 42.059 0.361 0.000 1.383 28 L HN 0.041 nan 8.230 nan 0.000 0.572 29 G N -0.312 108.600 108.800 0.186 0.000 2.430 29 G HA2 -0.107 3.852 3.960 -0.003 0.000 0.216 29 G HA3 -0.107 3.852 3.960 -0.003 0.000 0.216 29 G C 1.583 176.557 174.900 0.124 0.000 1.146 29 G CA 0.939 46.123 45.100 0.140 0.000 0.793 29 G HN 0.462 nan 8.290 nan 0.000 0.537 30 A N 0.496 123.403 122.820 0.144 0.000 1.872 30 A HA 0.272 4.590 4.320 -0.003 0.000 0.214 30 A C 1.008 178.669 177.584 0.129 0.000 1.187 30 A CA -0.113 51.994 52.037 0.117 0.000 0.614 30 A CB -0.551 18.524 19.000 0.126 0.000 0.826 30 A HN 0.260 nan 8.150 nan 0.000 0.442 31 F N 1.429 121.409 119.950 0.050 0.000 2.604 31 F HA 0.143 4.668 4.527 -0.003 0.000 0.393 31 F C -1.445 174.332 175.800 -0.039 0.000 1.043 31 F CA -1.646 56.376 58.000 0.037 0.000 1.227 31 F CB 0.629 39.700 39.000 0.118 0.000 1.016 31 F HN 0.050 nan 8.300 nan 0.000 0.556 32 P HA -0.086 nan 4.420 nan 0.000 0.217 32 P C -0.018 177.007 177.300 -0.458 0.000 1.150 32 P CA 1.187 63.905 63.100 -0.636 0.000 0.832 32 P CB -0.088 30.980 31.700 -1.054 0.000 0.787 33 T N 1.217 115.439 114.554 -0.553 0.000 2.769 33 T HA 0.263 4.611 4.350 -0.003 0.000 0.293 33 T C 0.641 175.385 174.700 0.074 0.000 0.931 33 T CA -0.113 61.903 62.100 -0.139 0.000 1.139 33 T CB -0.008 68.780 68.868 -0.133 0.000 0.881 33 T HN 0.193 nan 8.240 nan 0.000 0.532 34 T N 1.285 115.857 114.554 0.029 0.000 2.862 34 T HA 0.579 4.927 4.350 -0.003 0.000 0.276 34 T C -0.453 174.245 174.700 -0.004 0.000 0.974 34 T CA -0.773 61.334 62.100 0.011 0.000 0.966 34 T CB 0.586 69.482 68.868 0.047 0.000 1.072 34 T HN 0.488 nan 8.240 nan 0.000 0.538 35 Y N -0.614 119.744 120.300 0.098 0.000 2.496 35 Y HA 0.591 5.140 4.550 -0.001 0.000 0.331 35 Y C 0.443 176.364 175.900 0.036 0.000 1.140 35 Y CA -1.022 57.085 58.100 0.011 0.000 1.166 35 Y CB 2.148 40.567 38.460 -0.068 0.000 1.249 35 Y HN 0.730 nan 8.280 nan 0.000 0.479 36 V N -1.231 118.818 119.914 0.226 0.000 3.102 36 V HA 0.612 4.730 4.120 -0.003 0.000 0.312 36 V C -1.213 174.977 176.094 0.160 0.000 1.135 36 V CA -1.519 60.902 62.300 0.202 0.000 1.022 36 V CB 2.080 34.033 31.823 0.217 0.000 1.056 36 V HN 0.659 nan 8.190 nan 0.000 0.436 37 K N 1.834 122.335 120.400 0.168 0.000 2.211 37 K HA 0.655 4.973 4.320 -0.003 0.000 0.275 37 K C -1.502 175.205 176.600 0.179 0.000 1.024 37 K CA -0.614 55.736 56.287 0.105 0.000 0.887 37 K CB 1.740 34.263 32.500 0.039 0.000 1.084 37 K HN 0.607 nan 8.250 nan 0.000 0.463 38 L N 2.737 124.053 121.223 0.155 0.000 2.319 38 L HA 0.500 4.838 4.340 -0.003 0.000 0.281 38 L C 0.005 176.919 176.870 0.074 0.000 1.005 38 L CA 0.704 55.667 54.840 0.206 0.000 0.828 38 L CB 1.004 43.210 42.059 0.244 0.000 1.227 38 L HN 0.885 nan 8.230 nan 0.000 0.415 39 G N 5.234 114.066 108.800 0.053 0.000 2.728 39 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.294 39 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.294 39 G C -2.180 172.687 174.900 -0.054 0.000 1.342 39 G CA -0.307 44.742 45.100 -0.086 0.000 0.866 39 G HN 0.507 nan 8.290 nan 0.000 0.534 40 P HA 0.029 nan 4.420 nan 0.000 0.221 40 P C 1.342 178.584 177.300 -0.097 0.000 1.150 40 P CA 1.378 64.458 63.100 -0.032 0.000 0.800 40 P CB -0.008 31.702 31.700 0.016 0.000 0.787 41 K N -0.853 119.441 120.400 -0.176 0.000 2.486 41 K HA 0.187 4.506 4.320 -0.003 0.000 0.194 41 K C 1.140 177.522 176.600 -0.362 0.000 1.033 41 K CA 0.549 56.646 56.287 -0.317 0.000 1.004 41 K CB -0.579 31.594 32.500 -0.546 0.000 0.798 41 K HN 0.111 nan 8.250 nan 0.000 0.495 42 G N 1.780 110.444 108.800 -0.226 0.000 2.323 42 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.292 42 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.292 42 G C -0.462 174.334 174.900 -0.173 0.000 1.040 42 G CA -0.133 44.878 45.100 -0.150 0.000 0.942 42 G HN 0.338 nan 8.290 nan 0.000 0.506 43 Y N -0.742 119.517 120.300 -0.069 0.000 2.810 43 Y HA 0.141 4.690 4.550 -0.002 0.000 0.332 43 Y C 1.692 177.539 175.900 -0.089 0.000 1.243 43 Y CA -0.146 57.913 58.100 -0.068 0.000 1.537 43 Y CB 0.431 38.849 38.460 -0.070 0.000 1.265 43 Y HN 0.202 nan 8.280 nan 0.000 0.572 44 M N 5.840 125.450 119.600 0.015 0.000 2.220 44 M HA 0.195 4.673 4.480 -0.003 0.000 0.343 44 M C -0.531 175.712 176.300 -0.095 0.000 1.470 44 M CA -0.252 54.956 55.300 -0.155 0.000 1.161 44 M CB -0.385 31.927 32.600 -0.480 0.000 1.737 44 M HN 0.450 nan 8.290 nan 0.000 0.464 45 V N 2.384 122.299 119.914 0.001 0.000 2.715 45 V HA 0.558 4.676 4.120 -0.003 0.000 0.310 45 V C -0.757 175.422 176.094 0.141 0.000 1.054 45 V CA -1.088 61.210 62.300 -0.003 0.000 0.928 45 V CB 1.387 33.153 31.823 -0.094 0.000 1.007 45 V HN 0.664 nan 8.190 nan 0.000 0.437 46 Y N 2.119 122.501 120.300 0.136 0.000 2.497 46 Y HA 0.286 4.835 4.550 -0.002 0.000 0.334 46 Y C 1.955 177.877 175.900 0.035 0.000 1.199 46 Y CA 0.691 58.814 58.100 0.038 0.000 1.425 46 Y CB 0.679 39.120 38.460 -0.032 0.000 1.291 46 Y HN 0.811 nan 8.280 nan 0.000 0.562 47 R N 2.699 123.296 120.500 0.161 0.000 2.113 47 R HA -0.187 4.152 4.340 -0.003 0.000 0.244 47 R C -1.001 175.325 176.300 0.044 0.000 1.142 47 R CA 1.968 58.098 56.100 0.050 0.000 0.953 47 R CB -1.207 29.099 30.300 0.009 0.000 0.860 47 R HN 0.513 nan 8.270 nan 0.000 0.438 48 P HA -0.165 nan 4.420 nan 0.000 0.223 48 P C 0.387 177.788 177.300 0.168 0.000 1.144 48 P CA 0.933 64.077 63.100 0.074 0.000 0.783 48 P CB -0.225 31.503 31.700 0.047 0.000 0.771 49 Y N 0.566 120.876 120.300 0.018 0.000 2.256 49 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 49 Y C 1.882 177.859 175.900 0.129 0.000 1.155 49 Y CA 1.342 59.492 58.100 0.084 0.000 1.203 49 Y CB -0.899 37.561 38.460 -0.000 0.000 0.980 49 Y HN -0.142 nan 8.280 nan 0.000 0.530 50 L N 0.684 121.926 121.223 0.032 0.000 2.131 50 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 50 L C 2.540 179.316 176.870 -0.156 0.000 1.092 50 L CA 1.824 56.613 54.840 -0.086 0.000 0.759 50 L CB -0.686 41.275 42.059 -0.163 0.000 0.903 50 L HN 0.247 nan 8.230 nan 0.000 0.435 51 K N -0.466 119.872 120.400 -0.104 0.000 2.209 51 K HA -0.214 4.104 4.320 -0.003 0.000 0.204 51 K C 1.039 177.524 176.600 -0.192 0.000 1.048 51 K CA 1.977 58.196 56.287 -0.112 0.000 0.940 51 K CB -0.103 32.360 32.500 -0.061 0.000 0.729 51 K HN 0.141 nan 8.250 nan 0.000 0.451 52 D N -0.415 119.822 120.400 -0.272 0.000 2.433 52 D HA 0.272 4.910 4.640 -0.003 0.000 0.211 52 D C 1.402 177.427 176.300 -0.458 0.000 1.114 52 D CA 0.279 54.057 54.000 -0.371 0.000 0.837 52 D CB 0.721 41.200 40.800 -0.536 0.000 0.984 52 D HN 0.290 nan 8.370 nan 0.000 0.505 53 A N 0.476 122.937 122.820 -0.598 0.000 1.902 53 A HA 0.048 4.366 4.320 -0.003 0.000 0.217 53 A C 2.272 179.452 177.584 -0.672 0.000 1.181 53 A CA 1.787 53.397 52.037 -0.712 0.000 0.623 53 A CB -0.694 17.894 19.000 -0.686 0.000 0.818 53 A HN 0.251 nan 8.150 nan 0.000 0.443 54 A N 0.125 122.504 122.820 -0.736 0.000 1.930 54 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 54 A C 1.883 179.429 177.584 -0.064 0.000 1.175 54 A CA 1.642 53.454 52.037 -0.375 0.000 0.627 54 A CB -0.576 18.295 19.000 -0.216 0.000 0.815 54 A HN 0.532 nan 8.150 nan 0.000 0.443 55 N N 0.229 118.857 118.700 -0.120 0.000 2.166 55 N HA -0.085 4.653 4.740 -0.003 0.000 0.186 55 N C 1.593 177.107 175.510 0.005 0.000 1.019 55 N CA 1.419 54.435 53.050 -0.056 0.000 0.856 55 N CB -0.401 38.019 38.487 -0.112 0.000 0.993 55 N HN 0.573 nan 8.380 nan 0.000 0.426 56 I N -0.370 120.206 120.570 0.011 0.000 2.286 56 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 56 I C 2.023 178.263 176.117 0.206 0.000 1.104 56 I CA 0.745 62.116 61.300 0.118 0.000 1.397 56 I CB -0.238 37.867 38.000 0.175 0.000 1.072 56 I HN 0.037 nan 8.210 nan 0.000 0.417 57 Y N 1.810 122.197 120.300 0.145 0.000 2.256 57 Y HA -0.216 4.332 4.550 -0.004 0.000 0.288 57 Y C 1.855 177.842 175.900 0.145 0.000 1.155 57 Y CA 1.586 59.823 58.100 0.228 0.000 1.203 57 Y CB -0.129 38.587 38.460 0.426 0.000 0.980 57 Y HN 0.211 nan 8.280 nan 0.000 0.530 58 N N 0.462 119.253 118.700 0.151 0.000 2.234 58 N HA 0.111 4.849 4.740 -0.003 0.000 0.227 58 N C -0.267 175.264 175.510 0.034 0.000 1.151 58 N CA 0.134 53.222 53.050 0.063 0.000 0.865 58 N CB -0.031 38.520 38.487 0.106 0.000 1.066 58 N HN 0.405 nan 8.380 nan 0.000 0.515 59 M N 0.678 120.304 119.600 0.044 0.000 2.284 59 M HA 0.281 4.760 4.480 -0.003 0.000 0.351 59 M C -2.461 173.863 176.300 0.041 0.000 1.443 59 M CA -0.849 54.481 55.300 0.049 0.000 1.031 59 M CB -0.398 32.255 32.600 0.087 0.000 1.893 59 M HN -0.288 nan 8.290 nan 0.000 0.456 60 P HA 0.216 nan 4.420 nan 0.000 0.263 60 P C -0.968 176.362 177.300 0.051 0.000 1.195 60 P CA 0.209 63.326 63.100 0.029 0.000 0.762 60 P CB 0.477 32.189 31.700 0.020 0.000 0.799 61 L N 4.121 125.372 121.223 0.047 0.000 2.304 61 L HA 0.641 4.979 4.340 -0.003 0.000 0.268 61 L C 0.746 177.643 176.870 0.046 0.000 1.010 61 L CA -0.983 53.902 54.840 0.075 0.000 0.813 61 L CB 1.638 43.740 42.059 0.071 0.000 1.315 61 L HN 0.271 nan 8.230 nan 0.000 0.445 62 R N 0.312 120.843 120.500 0.051 0.000 2.725 62 R HA 0.316 4.654 4.340 -0.003 0.000 0.277 62 R C -2.051 174.256 176.300 0.012 0.000 0.987 62 R CA -1.547 54.564 56.100 0.019 0.000 0.901 62 R CB 1.817 32.120 30.300 0.005 0.000 1.207 62 R HN 0.260 nan 8.270 nan 0.000 0.463 63 P HA -0.163 nan 4.420 nan 0.000 0.219 63 P C 0.952 178.231 177.300 -0.036 0.000 1.146 63 P CA 1.405 64.494 63.100 -0.018 0.000 0.808 63 P CB 0.104 31.789 31.700 -0.025 0.000 0.779 64 T N -5.119 109.403 114.554 -0.053 0.000 3.100 64 T HA 0.030 4.378 4.350 -0.003 0.000 0.253 64 T C 0.506 175.124 174.700 -0.135 0.000 1.118 64 T CA -0.217 61.824 62.100 -0.099 0.000 1.058 64 T CB -0.825 67.976 68.868 -0.112 0.000 0.953 64 T HN -0.067 nan 8.240 nan 0.000 0.515 65 D N 1.898 122.258 120.400 -0.066 0.000 2.533 65 D HA 0.238 4.876 4.640 -0.003 0.000 0.236 65 D C -0.437 175.864 176.300 0.001 0.000 1.137 65 D CA 0.188 54.163 54.000 -0.042 0.000 0.867 65 D CB 1.235 42.135 40.800 0.167 0.000 1.170 65 D HN 0.196 nan 8.370 nan 0.000 0.474 66 V N 3.805 123.649 119.914 -0.116 0.000 2.540 66 V HA 0.530 4.648 4.120 -0.003 0.000 0.302 66 V C -1.337 174.849 176.094 0.154 0.000 1.035 66 V CA -0.673 61.668 62.300 0.068 0.000 0.873 66 V CB 1.105 32.906 31.823 -0.037 0.000 0.992 66 V HN 0.304 nan 8.190 nan 0.000 0.428 67 F N 4.643 124.694 119.950 0.168 0.000 2.480 67 F HA 0.691 5.217 4.527 -0.002 0.000 0.329 67 F C 0.059 176.017 175.800 0.264 0.000 1.091 67 F CA -0.683 57.449 58.000 0.221 0.000 0.972 67 F CB 2.320 41.426 39.000 0.177 0.000 1.150 67 F HN 0.255 nan 8.300 nan 0.000 0.467 68 V N 3.246 123.413 119.914 0.422 0.000 2.350 68 V HA 0.800 4.918 4.120 -0.003 0.000 0.285 68 V C -0.279 175.942 176.094 0.211 0.000 1.014 68 V CA -0.672 61.804 62.300 0.293 0.000 0.831 68 V CB 1.003 32.969 31.823 0.238 0.000 1.000 68 V HN 0.882 nan 8.190 nan 0.000 0.433 69 A N 4.243 127.177 122.820 0.190 0.000 2.380 69 A HA 1.053 5.371 4.320 -0.003 0.000 0.315 69 A C -0.206 177.311 177.584 -0.111 0.000 1.101 69 A CA -0.220 51.920 52.037 0.171 0.000 0.771 69 A CB 2.019 21.240 19.000 0.368 0.000 1.287 69 A HN 1.360 nan 8.150 nan 0.000 0.436 70 S N -0.140 115.518 115.700 -0.070 0.000 2.614 70 S HA 0.437 4.906 4.470 -0.003 0.000 0.280 70 S C -1.152 173.456 174.600 0.012 0.000 1.111 70 S CA -0.670 57.331 58.200 -0.332 0.000 0.847 70 S CB 0.005 63.098 63.200 -0.178 0.000 1.079 70 S HN 1.331 nan 8.310 nan 0.000 0.452 71 Y N 3.643 123.728 120.300 -0.358 0.000 2.511 71 Y HA 0.237 4.786 4.550 -0.002 0.000 0.332 71 Y C 1.146 176.936 175.900 -0.184 0.000 1.177 71 Y CA 0.371 58.230 58.100 -0.401 0.000 1.422 71 Y CB 0.657 38.889 38.460 -0.380 0.000 1.271 71 Y HN 0.833 nan 8.280 nan 0.000 0.550 72 Q N 5.185 124.436 119.800 -0.915 0.000 2.428 72 Q HA 0.104 4.442 4.340 -0.003 0.000 0.276 72 Q C -0.190 175.672 176.000 -0.230 0.000 1.059 72 Q CA -0.359 54.963 55.803 -0.803 0.000 0.923 72 Q CB 0.353 28.468 28.738 -1.038 0.000 1.283 72 Q HN 0.779 nan 8.270 nan 0.000 0.447 73 R N -0.042 120.321 120.500 -0.227 0.000 3.656 73 R HA -0.125 4.213 4.340 -0.003 0.000 0.297 73 R C -0.486 175.728 176.300 -0.144 0.000 1.166 73 R CA 0.941 56.937 56.100 -0.173 0.000 0.799 73 R CB -2.925 27.287 30.300 -0.147 0.000 1.285 73 R HN 0.769 nan 8.270 nan 0.000 0.477 74 S N -1.059 114.591 115.700 -0.084 0.000 2.730 74 S HA 0.390 4.858 4.470 -0.003 0.000 0.244 74 S C 1.097 175.733 174.600 0.060 0.000 1.022 74 S CA 0.369 58.542 58.200 -0.044 0.000 1.014 74 S CB 1.551 64.774 63.200 0.037 0.000 0.963 74 S HN 0.819 nan 8.310 nan 0.000 0.540 75 G N 1.408 110.264 108.800 0.094 0.000 2.143 75 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.175 75 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.175 75 G C 0.659 175.696 174.900 0.228 0.000 1.004 75 G CA 0.302 45.608 45.100 0.343 0.000 0.671 75 G HN 0.403 nan 8.290 nan 0.000 0.512 76 T N 0.699 115.326 114.554 0.122 0.000 2.652 76 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 76 T C 2.524 177.265 174.700 0.067 0.000 1.039 76 T CA 2.370 64.520 62.100 0.084 0.000 1.153 76 T CB -0.485 68.434 68.868 0.084 0.000 0.863 76 T HN 0.435 nan 8.240 nan 0.000 0.428 77 T N 2.276 116.899 114.554 0.116 0.000 2.746 77 T HA 0.003 4.351 4.350 -0.003 0.000 0.267 77 T C 2.100 176.926 174.700 0.209 0.000 1.039 77 T CA 1.149 63.355 62.100 0.175 0.000 1.142 77 T CB -0.420 68.650 68.868 0.336 0.000 0.866 77 T HN 0.301 nan 8.240 nan 0.000 0.444 78 M N 0.938 120.599 119.600 0.102 0.000 2.080 78 M HA -0.136 4.342 4.480 -0.003 0.000 0.260 78 M C 2.619 178.848 176.300 -0.118 0.000 1.068 78 M CA 1.603 56.776 55.300 -0.213 0.000 1.109 78 M CB -0.868 31.511 32.600 -0.368 0.000 1.342 78 M HN 0.204 nan 8.290 nan 0.000 0.405 79 T N -0.153 114.419 114.554 0.031 0.000 2.737 79 T HA -0.165 4.183 4.350 -0.003 0.000 0.265 79 T C 1.772 176.560 174.700 0.146 0.000 1.038 79 T CA 1.215 63.399 62.100 0.139 0.000 1.144 79 T CB -0.279 68.726 68.868 0.229 0.000 0.866 79 T HN 0.425 nan 8.240 nan 0.000 0.434 80 Q N 0.413 120.244 119.800 0.053 0.000 2.062 80 Q HA -0.253 4.085 4.340 -0.003 0.000 0.209 80 Q C 2.438 178.550 176.000 0.186 0.000 0.996 80 Q CA 2.006 57.768 55.803 -0.067 0.000 0.859 80 Q CB -0.200 28.198 28.738 -0.567 0.000 0.920 80 Q HN 0.434 nan 8.270 nan 0.000 0.415 81 E N 0.516 120.823 120.200 0.178 0.000 2.051 81 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 81 E C 1.816 178.575 176.600 0.265 0.000 0.991 81 E CA 1.028 57.591 56.400 0.272 0.000 0.799 81 E CB -0.233 29.704 29.700 0.395 0.000 0.748 81 E HN 0.293 nan 8.360 nan 0.000 0.449 82 L N -0.543 120.790 121.223 0.183 0.000 1.994 82 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 82 L C 2.448 179.443 176.870 0.207 0.000 1.071 82 L CA 1.149 56.083 54.840 0.156 0.000 0.745 82 L CB -0.493 41.626 42.059 0.100 0.000 0.892 82 L HN 0.118 nan 8.230 nan 0.000 0.431 83 V N -1.453 118.631 119.914 0.284 0.000 2.343 83 V HA -0.305 3.813 4.120 -0.003 0.000 0.247 83 V C 2.043 178.348 176.094 0.351 0.000 1.051 83 V CA 1.890 64.398 62.300 0.347 0.000 1.036 83 V CB -0.570 31.526 31.823 0.456 0.000 0.654 83 V HN 0.572 nan 8.190 nan 0.000 0.451 84 W N 0.236 121.628 121.300 0.153 0.000 2.354 84 W HA -0.162 4.496 4.660 -0.003 0.000 0.315 84 W C 2.271 178.722 176.519 -0.114 0.000 1.206 84 W CA 1.714 58.969 57.345 -0.150 0.000 1.290 84 W CB -0.238 29.088 29.460 -0.225 0.000 1.152 84 W HN 0.116 nan 8.180 nan 0.000 0.489 85 L N -0.112 121.243 121.223 0.219 0.000 2.017 85 L HA -0.270 4.068 4.340 -0.003 0.000 0.208 85 L C 2.379 179.171 176.870 -0.129 0.000 1.073 85 L CA 1.547 56.373 54.840 -0.023 0.000 0.745 85 L CB -0.874 41.102 42.059 -0.139 0.000 0.894 85 L HN 0.025 nan 8.230 nan 0.000 0.432 86 I N -0.632 119.924 120.570 -0.025 0.000 2.179 86 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 86 I C 2.530 178.622 176.117 -0.041 0.000 1.088 86 I CA 1.080 62.376 61.300 -0.008 0.000 1.357 86 I CB -0.289 37.755 38.000 0.073 0.000 1.051 86 I HN 0.268 nan 8.210 nan 0.000 0.409 87 E N 0.609 120.788 120.200 -0.034 0.000 2.204 87 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 87 E C 0.904 177.386 176.600 -0.197 0.000 0.989 87 E CA 0.823 57.190 56.400 -0.055 0.000 0.824 87 E CB -0.323 29.443 29.700 0.109 0.000 0.756 87 E HN 0.513 nan 8.360 nan 0.000 0.477 88 N N 1.851 120.323 118.700 -0.380 0.000 2.376 88 N HA -0.017 4.721 4.740 -0.003 0.000 0.249 88 N C -0.839 174.513 175.510 -0.263 0.000 1.140 88 N CA 0.026 52.803 53.050 -0.455 0.000 0.870 88 N CB 0.563 38.460 38.487 -0.982 0.000 1.124 88 N HN -0.032 nan 8.380 nan 0.000 0.505 89 D N 1.133 121.432 120.400 -0.168 0.000 2.689 89 D HA -0.201 4.437 4.640 -0.003 0.000 0.237 89 D C 0.491 176.731 176.300 -0.100 0.000 1.148 89 D CA 0.370 54.310 54.000 -0.100 0.000 0.656 89 D CB -1.237 39.522 40.800 -0.070 0.000 1.050 89 D HN 0.401 nan 8.370 nan 0.000 0.426 90 L N -1.944 119.179 121.223 -0.167 0.000 3.781 90 L HA -0.281 4.058 4.340 -0.003 0.000 0.426 90 L C 0.795 177.490 176.870 -0.292 0.000 1.197 90 L CA 0.635 55.296 54.840 -0.298 0.000 0.907 90 L CB -1.419 40.595 42.059 -0.074 0.000 1.812 90 L HN 0.312 nan 8.230 nan 0.000 0.956 91 N N 0.503 119.087 118.700 -0.194 0.000 2.671 91 N HA 0.108 4.846 4.740 -0.003 0.000 0.274 91 N C 0.849 176.358 175.510 -0.001 0.000 1.188 91 N CA 0.014 53.046 53.050 -0.031 0.000 1.065 91 N CB 0.088 38.578 38.487 0.006 0.000 1.415 91 N HN 0.199 nan 8.380 nan 0.000 0.511 92 F N 0.925 120.895 119.950 0.034 0.000 2.234 92 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 92 F C 2.162 177.971 175.800 0.015 0.000 1.087 92 F CA 0.652 58.644 58.000 -0.013 0.000 1.340 92 F CB 0.154 39.109 39.000 -0.076 0.000 1.031 92 F HN 0.367 nan 8.300 nan 0.000 0.500 93 E N 0.687 121.006 120.200 0.198 0.000 2.017 93 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 93 E C 2.340 178.987 176.600 0.078 0.000 0.997 93 E CA 1.422 57.890 56.400 0.112 0.000 0.804 93 E CB -0.709 29.044 29.700 0.089 0.000 0.757 93 E HN 0.197 nan 8.360 nan 0.000 0.448 94 A N 0.451 123.342 122.820 0.118 0.000 2.032 94 A HA -0.145 4.173 4.320 -0.003 0.000 0.221 94 A C 2.235 179.826 177.584 0.012 0.000 1.165 94 A CA 2.092 54.218 52.037 0.149 0.000 0.645 94 A CB -0.741 18.448 19.000 0.314 0.000 0.807 94 A HN 0.298 nan 8.150 nan 0.000 0.453 95 A N -0.778 122.041 122.820 -0.003 0.000 2.208 95 A HA 0.074 4.393 4.320 -0.003 0.000 0.209 95 A C 1.803 179.265 177.584 -0.203 0.000 1.161 95 A CA 0.869 52.732 52.037 -0.289 0.000 0.782 95 A CB -0.284 18.673 19.000 -0.071 0.000 0.816 95 A HN 0.523 nan 8.150 nan 0.000 0.477 96 K N 0.764 121.100 120.400 -0.108 0.000 2.442 96 K HA -0.049 4.270 4.320 -0.003 0.000 0.198 96 K C 0.696 177.152 176.600 -0.239 0.000 1.042 96 K CA 0.970 57.185 56.287 -0.119 0.000 0.958 96 K CB -0.394 32.063 32.500 -0.071 0.000 0.766 96 K HN 0.679 nan 8.250 nan 0.000 0.474 97 T N -1.140 113.246 114.554 -0.279 0.000 2.926 97 T HA 0.027 4.375 4.350 -0.003 0.000 0.307 97 T C 0.244 174.751 174.700 -0.322 0.000 1.059 97 T CA -0.561 61.333 62.100 -0.344 0.000 1.122 97 T CB 0.112 68.827 68.868 -0.256 0.000 0.972 97 T HN 0.038 nan 8.240 nan 0.000 0.545 98 Y N 2.209 122.421 120.300 -0.147 0.000 2.904 98 Y HA -0.026 4.522 4.550 -0.003 0.000 0.336 98 Y C 1.918 177.721 175.900 -0.162 0.000 1.263 98 Y CA -0.725 57.293 58.100 -0.137 0.000 1.547 98 Y CB 0.262 38.663 38.460 -0.099 0.000 1.272 98 Y HN 0.670 nan 8.280 nan 0.000 0.596 99 M N 2.511 122.120 119.600 0.015 0.000 2.144 99 M HA -0.240 4.238 4.480 -0.003 0.000 0.260 99 M C 2.124 178.448 176.300 0.039 0.000 1.067 99 M CA 2.245 57.521 55.300 -0.040 0.000 1.095 99 M CB -0.470 32.087 32.600 -0.071 0.000 1.365 99 M HN 0.698 nan 8.290 nan 0.000 0.406 100 S N -1.236 114.494 115.700 0.051 0.000 2.515 100 S HA -0.006 4.463 4.470 -0.003 0.000 0.231 100 S C 1.636 176.283 174.600 0.078 0.000 0.987 100 S CA 0.656 58.898 58.200 0.069 0.000 0.936 100 S CB -0.741 62.480 63.200 0.035 0.000 0.766 100 S HN 0.624 nan 8.310 nan 0.000 0.528 101 L N -0.364 120.899 121.223 0.068 0.000 2.554 101 L HA 0.345 4.683 4.340 -0.003 0.000 0.225 101 L C 2.717 179.613 176.870 0.044 0.000 1.104 101 L CA 0.121 54.991 54.840 0.050 0.000 0.866 101 L CB -0.072 42.007 42.059 0.033 0.000 1.047 101 L HN 0.199 nan 8.230 nan 0.000 0.468 102 R N -1.337 119.173 120.500 0.016 0.000 2.237 102 R HA 0.125 4.464 4.340 -0.003 0.000 0.195 102 R C -0.425 175.913 176.300 0.063 0.000 0.956 102 R CA 0.336 56.403 56.100 -0.055 0.000 1.029 102 R CB 0.532 30.557 30.300 -0.459 0.000 0.972 102 R HN 0.075 nan 8.270 nan 0.000 0.493 103 Y N -0.099 120.235 120.300 0.056 0.000 2.485 103 Y HA 0.369 4.917 4.550 -0.003 0.000 0.345 103 Y C 0.066 176.055 175.900 0.148 0.000 0.998 103 Y CA -1.190 56.993 58.100 0.140 0.000 1.059 103 Y CB 1.481 39.999 38.460 0.097 0.000 1.234 103 Y HN -0.216 nan 8.280 nan 0.000 0.461 104 I N 3.166 123.901 120.570 0.276 0.000 2.342 104 I HA 0.056 4.224 4.170 -0.003 0.000 0.291 104 I C -0.454 175.859 176.117 0.327 0.000 1.010 104 I CA -0.489 60.968 61.300 0.261 0.000 1.308 104 I CB 0.709 38.800 38.000 0.151 0.000 1.400 104 I HN 0.671 nan 8.210 nan 0.000 0.488 105 Y N 6.663 127.085 120.300 0.204 0.000 2.595 105 Y HA 0.056 4.604 4.550 -0.003 0.000 0.347 105 Y C 1.078 177.098 175.900 0.200 0.000 1.025 105 Y CA -0.794 57.415 58.100 0.181 0.000 1.295 105 Y CB 1.089 39.661 38.460 0.187 0.000 1.147 105 Y HN 0.580 nan 8.280 nan 0.000 0.515 106 L N 4.513 126.000 121.223 0.441 0.000 2.042 106 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 106 L C 1.633 178.731 176.870 0.380 0.000 1.076 106 L CA 2.241 57.279 54.840 0.330 0.000 0.749 106 L CB -0.265 41.996 42.059 0.336 0.000 0.893 106 L HN 0.751 nan 8.230 nan 0.000 0.432 107 D N -2.709 117.870 120.400 0.299 0.000 2.462 107 D HA 0.101 4.739 4.640 -0.003 0.000 0.221 107 D C 1.788 177.889 176.300 -0.331 0.000 1.173 107 D CA 0.650 54.762 54.000 0.186 0.000 0.831 107 D CB -0.291 40.651 40.800 0.236 0.000 1.001 107 D HN 0.339 nan 8.370 nan 0.000 0.499 108 G N 1.467 109.783 108.800 -0.806 0.000 2.422 108 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 108 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 108 G C 1.344 176.049 174.900 -0.324 0.000 1.140 108 G CA 0.796 45.250 45.100 -1.076 0.000 0.775 108 G HN 0.409 nan 8.290 nan 0.000 0.545 109 F N 1.543 121.380 119.950 -0.189 0.000 2.161 109 F HA -0.128 4.397 4.527 -0.003 0.000 0.300 109 F C 2.602 178.401 175.800 -0.002 0.000 1.089 109 F CA 1.538 59.494 58.000 -0.074 0.000 1.282 109 F CB -0.598 38.356 39.000 -0.077 0.000 1.010 109 F HN 0.235 nan 8.300 nan 0.000 0.485 110 M N 0.541 119.497 119.600 -1.074 0.000 2.346 110 M HA -0.097 4.381 4.480 -0.003 0.000 0.263 110 M C 2.157 178.317 176.300 -0.232 0.000 1.064 110 M CA 1.764 56.635 55.300 -0.715 0.000 1.083 110 M CB -0.959 31.305 32.600 -0.561 0.000 1.399 110 M HN 0.414 nan 8.290 nan 0.000 0.435 111 I N -0.366 120.055 120.570 -0.249 0.000 2.614 111 I HA -0.122 4.046 4.170 -0.003 0.000 0.258 111 I C 0.084 176.083 176.117 -0.196 0.000 1.189 111 I CA 0.606 61.656 61.300 -0.418 0.000 1.462 111 I CB 0.238 38.076 38.000 -0.271 0.000 1.092 111 I HN 0.354 nan 8.210 nan 0.000 0.442 112 Y N 1.312 121.456 120.300 -0.260 0.000 2.331 112 Y HA 0.348 4.896 4.550 -0.003 0.000 0.338 112 Y C -0.689 175.123 175.900 -0.146 0.000 0.992 112 Y CA -1.427 56.470 58.100 -0.338 0.000 1.121 112 Y CB 0.711 38.957 38.460 -0.356 0.000 1.184 112 Y HN -0.042 nan 8.280 nan 0.000 0.469 113 D N 8.237 128.294 120.400 -0.573 0.000 2.392 113 D HA 0.332 4.971 4.640 -0.003 0.000 0.228 113 D C -2.149 173.669 176.300 -0.804 0.000 1.074 113 D CA -2.608 51.118 54.000 -0.456 0.000 0.838 113 D CB 2.104 42.797 40.800 -0.179 0.000 1.067 113 D HN 0.324 nan 8.370 nan 0.000 0.511 114 P HA -0.069 nan 4.420 nan 0.000 0.222 114 P C 0.970 178.145 177.300 -0.208 0.000 1.147 114 P CA 0.613 63.430 63.100 -0.472 0.000 0.790 114 P CB 0.380 32.005 31.700 -0.124 0.000 0.780 115 E N -0.105 119.992 120.200 -0.172 0.000 2.333 115 E HA -0.130 4.218 4.350 -0.003 0.000 0.198 115 E C 0.812 177.364 176.600 -0.081 0.000 1.007 115 E CA 0.846 57.189 56.400 -0.095 0.000 0.845 115 E CB -0.047 29.602 29.700 -0.085 0.000 0.766 115 E HN 0.300 nan 8.360 nan 0.000 0.507 116 K N -0.067 120.278 120.400 -0.092 0.000 2.537 116 K HA 0.073 4.392 4.320 -0.003 0.000 0.206 116 K C 1.198 177.834 176.600 0.059 0.000 1.041 116 K CA -0.165 56.072 56.287 -0.084 0.000 1.090 116 K CB 0.533 32.903 32.500 -0.216 0.000 0.833 116 K HN 0.024 nan 8.250 nan 0.000 0.493 117 Q N 1.546 121.433 119.800 0.146 0.000 2.133 117 Q HA -0.274 4.064 4.340 -0.003 0.000 0.208 117 Q C 0.953 177.120 176.000 0.278 0.000 0.991 117 Q CA 1.985 57.987 55.803 0.332 0.000 0.867 117 Q CB 0.197 29.073 28.738 0.229 0.000 0.911 117 Q HN 0.261 nan 8.270 nan 0.000 0.417 118 E N 0.311 120.583 120.200 0.120 0.000 2.110 118 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 118 E C 1.744 178.362 176.600 0.031 0.000 0.988 118 E CA 1.510 57.955 56.400 0.075 0.000 0.804 118 E CB 0.052 29.767 29.700 0.024 0.000 0.745 118 E HN 0.456 nan 8.360 nan 0.000 0.458 119 E N -0.632 119.524 120.200 -0.073 0.000 2.150 119 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 119 E C 1.599 178.063 176.600 -0.227 0.000 0.985 119 E CA 0.783 57.061 56.400 -0.204 0.000 0.814 119 E CB -0.146 29.343 29.700 -0.351 0.000 0.752 119 E HN 0.402 nan 8.360 nan 0.000 0.466 120 Y N 1.822 122.139 120.300 0.028 0.000 2.181 120 Y HA -0.191 4.357 4.550 -0.003 0.000 0.288 120 Y C 2.235 178.197 175.900 0.103 0.000 1.146 120 Y CA 1.285 59.434 58.100 0.082 0.000 1.164 120 Y CB -0.214 38.364 38.460 0.197 0.000 0.982 120 Y HN 0.192 nan 8.280 nan 0.000 0.515 121 N N -0.502 118.335 118.700 0.229 0.000 2.398 121 N HA -0.081 4.658 4.740 -0.003 0.000 0.188 121 N C 0.333 175.829 175.510 -0.022 0.000 1.122 121 N CA 0.880 53.969 53.050 0.064 0.000 0.866 121 N CB -0.299 38.179 38.487 -0.015 0.000 0.970 121 N HN 0.282 nan 8.380 nan 0.000 0.462 122 D N 1.010 121.403 120.400 -0.012 0.000 2.264 122 D HA -0.002 4.636 4.640 -0.003 0.000 0.208 122 D C 1.686 177.956 176.300 -0.051 0.000 0.966 122 D CA 0.316 54.293 54.000 -0.039 0.000 0.864 122 D CB 0.111 40.887 40.800 -0.041 0.000 0.933 122 D HN 0.227 nan 8.370 nan 0.000 0.499 123 I N 0.590 121.139 120.570 -0.036 0.000 2.830 123 I HA -0.062 4.107 4.170 -0.003 0.000 0.263 123 I C 0.849 176.834 176.117 -0.220 0.000 1.230 123 I CA 0.477 61.757 61.300 -0.033 0.000 1.480 123 I CB -0.909 37.157 38.000 0.111 0.000 1.095 123 I HN -0.013 nan 8.210 nan 0.000 0.455 124 L N 2.513 123.562 121.223 -0.291 0.000 2.350 124 L HA 0.195 4.533 4.340 -0.003 0.000 0.275 124 L C -0.914 175.774 176.870 -0.304 0.000 1.099 124 L CA -1.296 53.239 54.840 -0.508 0.000 0.808 124 L CB 0.238 42.053 42.059 -0.406 0.000 1.149 124 L HN -0.101 nan 8.230 nan 0.000 0.442 125 P HA -0.034 nan 4.420 nan 0.000 0.227 125 P C -0.138 177.109 177.300 -0.088 0.000 1.161 125 P CA 0.809 63.841 63.100 -0.115 0.000 0.788 125 P CB 0.272 31.951 31.700 -0.036 0.000 0.822 126 N N -0.392 118.241 118.700 -0.112 0.000 2.733 126 N HA 0.185 4.924 4.740 -0.003 0.000 0.271 126 N C -2.314 173.129 175.510 -0.112 0.000 1.720 126 N CA -1.231 51.769 53.050 -0.084 0.000 0.803 126 N CB 0.983 39.440 38.487 -0.050 0.000 1.208 126 N HN -0.062 nan 8.380 nan 0.000 0.498 127 P HA -0.235 nan 4.420 nan 0.000 0.216 127 P C 1.438 178.661 177.300 -0.128 0.000 1.150 127 P CA 1.172 64.180 63.100 -0.153 0.000 0.843 127 P CB 0.260 31.887 31.700 -0.121 0.000 0.787 128 E N -0.511 119.638 120.200 -0.085 0.000 2.265 128 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 128 E C 0.858 177.421 176.600 -0.061 0.000 0.996 128 E CA 1.219 57.581 56.400 -0.063 0.000 0.832 128 E CB -1.190 28.484 29.700 -0.043 0.000 0.756 128 E HN 0.226 nan 8.360 nan 0.000 0.491 129 N N 0.584 119.242 118.700 -0.070 0.000 2.314 129 N HA 0.168 4.907 4.740 -0.003 0.000 0.200 129 N C -0.019 175.447 175.510 -0.073 0.000 1.135 129 N CA -0.000 53.014 53.050 -0.059 0.000 0.835 129 N CB 0.200 38.660 38.487 -0.045 0.000 0.989 129 N HN 0.209 nan 8.380 nan 0.000 0.478 130 L N 0.747 121.905 121.223 -0.109 0.000 2.416 130 L HA 0.073 4.411 4.340 -0.003 0.000 0.272 130 L C 0.757 177.584 176.870 -0.072 0.000 1.161 130 L CA -0.303 54.456 54.840 -0.134 0.000 0.845 130 L CB 0.546 42.447 42.059 -0.264 0.000 1.119 130 L HN -0.033 nan 8.230 nan 0.000 0.464 131 D N 3.938 124.309 120.400 -0.048 0.000 2.348 131 D HA -0.007 4.631 4.640 -0.003 0.000 0.259 131 D C 0.795 177.104 176.300 0.015 0.000 1.296 131 D CA -0.144 53.843 54.000 -0.021 0.000 0.931 131 D CB 0.991 41.774 40.800 -0.028 0.000 1.067 131 D HN 0.394 nan 8.370 nan 0.000 0.503 132 M N 2.753 122.368 119.600 0.024 0.000 2.254 132 M HA -0.087 4.391 4.480 -0.003 0.000 0.265 132 M C 1.795 178.143 176.300 0.080 0.000 1.066 132 M CA 0.900 56.248 55.300 0.080 0.000 1.123 132 M CB -0.664 31.969 32.600 0.055 0.000 1.388 132 M HN 0.569 nan 8.290 nan 0.000 0.425 133 E N 0.504 120.722 120.200 0.030 0.000 2.085 133 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 133 E C 2.030 178.625 176.600 -0.008 0.000 0.994 133 E CA 1.435 57.840 56.400 0.007 0.000 0.801 133 E CB 0.119 29.815 29.700 -0.007 0.000 0.743 133 E HN 0.444 nan 8.360 nan 0.000 0.453 134 R N -0.954 119.539 120.500 -0.012 0.000 2.119 134 R HA -0.102 4.236 4.340 -0.003 0.000 0.222 134 R C 2.299 178.581 176.300 -0.031 0.000 1.088 134 R CA 1.111 57.178 56.100 -0.055 0.000 0.984 134 R CB -0.386 29.858 30.300 -0.093 0.000 0.884 134 R HN 0.304 nan 8.270 nan 0.000 0.447 135 Y N 1.804 122.044 120.300 -0.099 0.000 2.133 135 Y HA -0.129 4.420 4.550 -0.003 0.000 0.287 135 Y C 1.923 177.766 175.900 -0.094 0.000 1.134 135 Y CA 1.341 59.386 58.100 -0.091 0.000 1.133 135 Y CB -0.333 38.090 38.460 -0.061 0.000 0.987 135 Y HN -0.105 nan 8.280 nan 0.000 0.502 136 L N -0.533 120.625 121.223 -0.109 0.000 2.083 136 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 136 L C 2.669 179.437 176.870 -0.169 0.000 1.083 136 L CA 1.280 56.013 54.840 -0.177 0.000 0.752 136 L CB -1.188 40.843 42.059 -0.046 0.000 0.899 136 L HN 0.409 nan 8.230 nan 0.000 0.433 137 G N -0.008 108.723 108.800 -0.116 0.000 2.422 137 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 137 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 137 G C 1.556 176.390 174.900 -0.111 0.000 1.146 137 G CA 0.512 45.556 45.100 -0.092 0.000 0.769 137 G HN 0.183 nan 8.290 nan 0.000 0.547 138 L N 0.524 121.642 121.223 -0.176 0.000 2.056 138 L HA 0.148 4.486 4.340 -0.003 0.000 0.207 138 L C 2.743 179.460 176.870 -0.255 0.000 1.078 138 L CA 1.218 55.953 54.840 -0.175 0.000 0.749 138 L CB -0.492 41.458 42.059 -0.183 0.000 0.901 138 L HN 0.175 nan 8.230 nan 0.000 0.433 139 L N -0.776 120.161 121.223 -0.476 0.000 2.012 139 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 139 L C 2.566 179.225 176.870 -0.351 0.000 1.073 139 L CA 1.807 56.230 54.840 -0.694 0.000 0.748 139 L CB -0.614 40.991 42.059 -0.757 0.000 0.891 139 L HN 0.429 nan 8.230 nan 0.000 0.431 140 E N -0.446 119.651 120.200 -0.172 0.000 2.051 140 E HA -0.288 4.060 4.350 -0.003 0.000 0.192 140 E C 2.185 178.783 176.600 -0.005 0.000 0.991 140 E CA 1.384 57.752 56.400 -0.053 0.000 0.799 140 E CB -0.174 29.509 29.700 -0.029 0.000 0.748 140 E HN 0.395 nan 8.360 nan 0.000 0.449 141 Y N 0.978 121.217 120.300 -0.101 0.000 2.207 141 Y HA -0.220 4.329 4.550 -0.003 0.000 0.287 141 Y C 2.280 178.158 175.900 -0.035 0.000 1.156 141 Y CA 1.987 60.052 58.100 -0.058 0.000 1.182 141 Y CB -0.108 38.321 38.460 -0.051 0.000 0.979 141 Y HN -0.015 nan 8.280 nan 0.000 0.521 142 S N -1.075 114.627 115.700 0.002 0.000 2.522 142 S HA -0.087 4.381 4.470 -0.003 0.000 0.227 142 S C 1.900 176.552 174.600 0.086 0.000 0.986 142 S CA 0.898 59.097 58.200 -0.001 0.000 0.929 142 S CB -0.159 62.985 63.200 -0.093 0.000 0.769 142 S HN 0.414 nan 8.310 nan 0.000 0.529 143 S N 1.268 117.005 115.700 0.062 0.000 2.489 143 S HA 0.105 4.574 4.470 -0.003 0.000 0.228 143 S C 0.732 175.318 174.600 -0.024 0.000 0.995 143 S CA 0.347 58.608 58.200 0.102 0.000 0.934 143 S CB 0.088 63.339 63.200 0.086 0.000 0.771 143 S HN 0.442 nan 8.310 nan 0.000 0.522 144 R N 2.608 123.029 120.500 -0.131 0.000 2.267 144 R HA 0.239 4.577 4.340 -0.003 0.000 0.319 144 R C -2.744 173.362 176.300 -0.323 0.000 1.067 144 R CA -1.754 54.210 56.100 -0.228 0.000 0.936 144 R CB 0.081 30.198 30.300 -0.305 0.000 1.006 144 R HN 0.157 nan 8.270 nan 0.000 0.452 145 P HA -0.040 nan 4.420 nan 0.000 0.269 145 P C 0.661 177.587 177.300 -0.624 0.000 1.209 145 P CA 0.082 62.686 63.100 -0.828 0.000 0.776 145 P CB 0.780 32.078 31.700 -0.670 0.000 0.876 146 G N 2.115 110.471 108.800 -0.740 0.000 2.450 146 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.220 146 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.220 146 G C 1.624 176.439 174.900 -0.141 0.000 1.130 146 G CA 1.083 46.052 45.100 -0.218 0.000 0.760 146 G HN 0.611 nan 8.290 nan 0.000 0.557 147 S N 1.362 116.944 115.700 -0.196 0.000 2.368 147 S HA -0.184 4.285 4.470 -0.003 0.000 0.225 147 S C 2.520 177.062 174.600 -0.097 0.000 1.030 147 S CA 1.954 60.093 58.200 -0.103 0.000 0.999 147 S CB -0.697 62.434 63.200 -0.114 0.000 0.844 147 S HN 0.628 nan 8.310 nan 0.000 0.459 148 S N 2.266 117.875 115.700 -0.150 0.000 2.406 148 S HA 0.119 4.587 4.470 -0.003 0.000 0.228 148 S C 1.920 176.466 174.600 -0.091 0.000 1.020 148 S CA 0.766 58.896 58.200 -0.117 0.000 0.965 148 S CB -0.891 62.224 63.200 -0.142 0.000 0.798 148 S HN 0.521 nan 8.310 nan 0.000 0.488 149 L N 0.618 121.776 121.223 -0.109 0.000 2.046 149 L HA -0.007 4.332 4.340 -0.003 0.000 0.208 149 L C 2.767 179.632 176.870 -0.007 0.000 1.077 149 L CA 1.195 55.999 54.840 -0.061 0.000 0.747 149 L CB -0.619 41.400 42.059 -0.066 0.000 0.896 149 L HN 0.319 nan 8.230 nan 0.000 0.432 150 L N -0.256 120.965 121.223 -0.005 0.000 2.017 150 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 150 L C 2.743 179.618 176.870 0.008 0.000 1.073 150 L CA 1.476 56.324 54.840 0.013 0.000 0.745 150 L CB -0.444 41.633 42.059 0.030 0.000 0.894 150 L HN 0.275 nan 8.230 nan 0.000 0.432 151 A N -0.696 122.122 122.820 -0.003 0.000 2.067 151 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 151 A C 2.339 179.921 177.584 -0.002 0.000 1.158 151 A CA 1.266 53.301 52.037 -0.003 0.000 0.661 151 A CB -0.448 18.543 19.000 -0.014 0.000 0.801 151 A HN 0.465 nan 8.150 nan 0.000 0.452 152 A N -0.392 122.427 122.820 -0.002 0.000 2.066 152 A HA 0.256 4.574 4.320 -0.003 0.000 0.218 152 A C 0.993 178.588 177.584 0.018 0.000 1.157 152 A CA 0.613 52.653 52.037 0.005 0.000 0.670 152 A CB -0.581 18.423 19.000 0.006 0.000 0.804 152 A HN 0.281 nan 8.150 nan 0.000 0.453 153 V N 2.322 122.250 119.914 0.022 0.000 2.521 153 V HA 0.139 4.258 4.120 -0.003 0.000 0.286 153 V C -2.141 173.964 176.094 0.018 0.000 1.034 153 V CA -1.299 61.017 62.300 0.028 0.000 1.045 153 V CB 0.376 32.218 31.823 0.030 0.000 0.974 153 V HN 0.259 nan 8.190 nan 0.000 0.480 154 P HA 0.144 nan 4.420 nan 0.000 0.267 154 P C -2.066 175.237 177.300 0.006 0.000 1.200 154 P CA -1.236 61.872 63.100 0.012 0.000 0.772 154 P CB -0.013 31.696 31.700 0.015 0.000 0.855 155 P HA -0.127 nan 4.420 nan 0.000 0.222 155 P C 1.038 178.332 177.300 -0.009 0.000 1.147 155 P CA 1.507 64.604 63.100 -0.006 0.000 0.790 155 P CB -0.518 31.178 31.700 -0.006 0.000 0.780 156 T N -3.946 110.606 114.554 -0.003 0.000 3.148 156 T HA 0.008 4.356 4.350 -0.003 0.000 0.253 156 T C 0.501 175.201 174.700 0.000 0.000 1.134 156 T CA -0.066 62.031 62.100 -0.004 0.000 1.051 156 T CB -0.465 68.404 68.868 0.001 0.000 0.959 156 T HN 0.181 nan 8.240 nan 0.000 0.525 157 E N 1.312 121.514 120.200 0.005 0.000 2.176 157 E HA 0.323 4.672 4.350 -0.003 0.000 0.267 157 E C -0.532 176.064 176.600 -0.006 0.000 0.893 157 E CA -0.934 55.477 56.400 0.019 0.000 0.761 157 E CB 1.098 30.825 29.700 0.045 0.000 1.133 157 E HN 0.214 nan 8.360 nan 0.000 0.409 158 K N 4.368 124.754 120.400 -0.024 0.000 2.447 158 K HA 0.066 4.384 4.320 -0.003 0.000 0.281 158 K C -0.458 176.053 176.600 -0.149 0.000 1.031 158 K CA -0.022 56.182 56.287 -0.138 0.000 1.019 158 K CB 0.559 32.921 32.500 -0.230 0.000 0.918 158 K HN 0.493 nan 8.250 nan 0.000 0.476 159 R N 4.180 124.543 120.500 -0.229 0.000 2.221 159 R HA 0.194 4.532 4.340 -0.003 0.000 0.327 159 R C -0.865 175.188 176.300 -0.411 0.000 1.033 159 R CA -0.390 55.599 56.100 -0.186 0.000 0.887 159 R CB 0.521 30.744 30.300 -0.128 0.000 1.057 159 R HN 0.412 nan 8.270 nan 0.000 0.455 160 F N 2.472 122.268 119.950 -0.257 0.000 2.385 160 F HA 0.283 4.809 4.527 -0.003 0.000 0.360 160 F C 0.163 175.715 175.800 -0.414 0.000 1.122 160 F CA -0.753 56.953 58.000 -0.491 0.000 1.090 160 F CB 1.495 39.902 39.000 -0.989 0.000 1.150 160 F HN 0.076 nan 8.300 nan 0.000 0.472 161 V N 3.947 123.760 119.914 -0.169 0.000 2.513 161 V HA 0.425 4.543 4.120 -0.003 0.000 0.299 161 V C -0.318 175.881 176.094 0.176 0.000 1.035 161 V CA -1.192 61.004 62.300 -0.172 0.000 0.889 161 V CB 1.835 33.068 31.823 -0.983 0.000 0.988 161 V HN 0.617 nan 8.190 nan 0.000 0.440 162 K N 2.410 122.963 120.400 0.255 0.000 2.244 162 K HA 0.719 5.038 4.320 -0.003 0.000 0.260 162 K C -1.010 175.660 176.600 0.117 0.000 0.951 162 K CA -0.187 56.176 56.287 0.125 0.000 0.826 162 K CB 1.904 34.365 32.500 -0.065 0.000 1.108 162 K HN 0.796 nan 8.250 nan 0.000 0.433 163 T N 2.135 116.717 114.554 0.048 0.000 2.982 163 T HA 0.273 4.621 4.350 -0.003 0.000 0.321 163 T C -0.519 174.132 174.700 -0.081 0.000 1.229 163 T CA -0.623 61.546 62.100 0.116 0.000 1.044 163 T CB 0.810 69.870 68.868 0.319 0.000 1.184 163 T HN 0.690 nan 8.240 nan 0.000 0.477 164 H N 3.611 122.851 119.070 0.283 0.000 2.517 164 H HA 0.356 4.910 4.556 -0.003 0.000 0.282 164 H C 0.460 175.965 175.328 0.295 0.000 1.023 164 H CA -0.030 56.146 56.048 0.213 0.000 1.169 164 H CB 0.082 29.892 29.762 0.080 0.000 1.454 164 H HN 0.339 nan 8.280 nan 0.000 0.556 165 L N 3.569 124.957 121.223 0.275 0.000 2.416 165 L HA 0.159 4.497 4.340 -0.003 0.000 0.272 165 L C -1.760 175.055 176.870 -0.092 0.000 1.161 165 L CA -1.764 53.132 54.840 0.093 0.000 0.845 165 L CB 0.470 42.607 42.059 0.131 0.000 1.119 165 L HN -0.036 nan 8.230 nan 0.000 0.464 166 P HA 0.046 nan 4.420 nan 0.000 0.272 166 P C 0.790 177.928 177.300 -0.269 0.000 1.230 166 P CA -0.330 62.358 63.100 -0.686 0.000 0.788 166 P CB 0.966 32.020 31.700 -1.076 0.000 0.949 167 L N 1.222 122.338 121.223 -0.179 0.000 2.127 167 L HA -0.199 4.139 4.340 -0.003 0.000 0.211 167 L C 2.447 179.323 176.870 0.010 0.000 1.089 167 L CA 2.203 57.004 54.840 -0.064 0.000 0.757 167 L CB -0.872 41.149 42.059 -0.063 0.000 0.899 167 L HN 0.470 nan 8.230 nan 0.000 0.434 168 S N -0.683 115.027 115.700 0.016 0.000 2.507 168 S HA -0.055 4.413 4.470 -0.003 0.000 0.235 168 S C 1.636 176.432 174.600 0.327 0.000 0.988 168 S CA 0.593 58.892 58.200 0.165 0.000 0.944 168 S CB -0.282 62.997 63.200 0.132 0.000 0.762 168 S HN 0.432 nan 8.310 nan 0.000 0.526 169 L N -0.273 121.083 121.223 0.222 0.000 2.585 169 L HA 0.391 4.729 4.340 -0.003 0.000 0.226 169 L C 0.875 178.046 176.870 0.503 0.000 1.113 169 L CA 0.050 55.151 54.840 0.436 0.000 0.876 169 L CB -0.156 42.054 42.059 0.250 0.000 1.072 169 L HN 0.313 nan 8.230 nan 0.000 0.468 170 M N -0.567 119.197 119.600 0.274 0.000 2.792 170 M HA 0.397 4.875 4.480 -0.003 0.000 0.294 170 M C -2.293 173.945 176.300 -0.104 0.000 1.215 170 M CA -1.867 53.511 55.300 0.129 0.000 0.883 170 M CB 0.725 33.358 32.600 0.055 0.000 1.620 170 M HN -0.366 nan 8.290 nan 0.000 0.511 171 P HA 0.036 nan 4.420 nan 0.000 0.261 171 P C -2.419 174.732 177.300 -0.249 0.000 1.183 171 P CA -0.394 62.499 63.100 -0.346 0.000 0.761 171 P CB -0.476 31.106 31.700 -0.197 0.000 0.785 172 P HA -0.034 nan 4.420 nan 0.000 0.271 172 P C -0.088 177.154 177.300 -0.097 0.000 1.218 172 P CA 0.283 63.318 63.100 -0.107 0.000 0.780 172 P CB 0.363 32.035 31.700 -0.047 0.000 0.901 173 N N 0.262 118.922 118.700 -0.067 0.000 2.741 173 N HA -0.188 4.551 4.740 -0.003 0.000 0.251 173 N C 1.210 176.676 175.510 -0.074 0.000 1.112 173 N CA 1.295 54.310 53.050 -0.058 0.000 0.750 173 N CB -1.999 36.462 38.487 -0.044 0.000 1.119 173 N HN 0.631 nan 8.380 nan 0.000 0.561 174 M N -1.929 117.608 119.600 -0.105 0.000 2.213 174 M HA -0.066 4.412 4.480 -0.003 0.000 0.263 174 M C 1.671 177.908 176.300 -0.106 0.000 1.062 174 M CA 1.590 56.813 55.300 -0.129 0.000 1.105 174 M CB -0.439 32.030 32.600 -0.217 0.000 1.385 174 M HN 0.150 nan 8.290 nan 0.000 0.417 175 L N 0.731 121.905 121.223 -0.083 0.000 2.456 175 L HA -0.123 4.215 4.340 -0.003 0.000 0.224 175 L C 1.539 178.397 176.870 -0.020 0.000 1.148 175 L CA 0.391 55.207 54.840 -0.040 0.000 0.825 175 L CB -0.873 41.175 42.059 -0.017 0.000 0.937 175 L HN 0.303 nan 8.230 nan 0.000 0.450 176 D N -0.516 119.867 120.400 -0.029 0.000 2.178 176 D HA -0.124 4.515 4.640 -0.003 0.000 0.201 176 D C 2.058 178.346 176.300 -0.020 0.000 0.980 176 D CA 1.419 55.406 54.000 -0.021 0.000 0.842 176 D CB 0.138 40.923 40.800 -0.024 0.000 0.948 176 D HN 0.247 nan 8.370 nan 0.000 0.472 177 T N -0.435 114.105 114.554 -0.023 0.000 3.045 177 T HA 0.105 4.453 4.350 -0.003 0.000 0.239 177 T C 0.959 175.658 174.700 -0.001 0.000 1.008 177 T CA 0.252 62.344 62.100 -0.013 0.000 1.143 177 T CB 0.513 69.375 68.868 -0.011 0.000 0.894 177 T HN 0.052 nan 8.240 nan 0.000 0.451 178 V N 0.109 120.025 119.914 0.003 0.000 2.850 178 V HA 0.654 4.772 4.120 -0.003 0.000 0.315 178 V C -0.951 175.183 176.094 0.067 0.000 1.064 178 V CA -1.276 61.056 62.300 0.053 0.000 0.979 178 V CB 1.752 33.636 31.823 0.103 0.000 1.039 178 V HN 0.057 nan 8.190 nan 0.000 0.452 179 K N 3.161 123.633 120.400 0.121 0.000 2.130 179 K HA 0.646 4.965 4.320 -0.003 0.000 0.268 179 K C -0.698 176.106 176.600 0.341 0.000 0.983 179 K CA -0.497 55.913 56.287 0.204 0.000 0.893 179 K CB 1.721 34.272 32.500 0.084 0.000 1.066 179 K HN 0.880 nan 8.250 nan 0.000 0.450 180 M N 2.609 122.455 119.600 0.410 0.000 2.326 180 M HA 0.283 4.761 4.480 -0.003 0.000 0.292 180 M C -1.755 174.693 176.300 0.247 0.000 1.081 180 M CA -0.886 54.621 55.300 0.345 0.000 0.919 180 M CB 1.808 34.535 32.600 0.211 0.000 1.634 180 M HN 0.284 nan 8.290 nan 0.000 0.451 181 V N 5.097 125.140 119.914 0.216 0.000 2.394 181 V HA 0.402 4.520 4.120 -0.003 0.000 0.282 181 V C -1.236 174.925 176.094 0.112 0.000 1.031 181 V CA -0.490 61.839 62.300 0.048 0.000 0.881 181 V CB 1.238 33.108 31.823 0.078 0.000 0.982 181 V HN 0.801 nan 8.190 nan 0.000 0.451 182 Y N 5.356 125.585 120.300 -0.119 0.000 2.393 182 Y HA 0.662 5.211 4.550 -0.002 0.000 0.341 182 Y C -0.944 174.725 175.900 -0.385 0.000 0.988 182 Y CA -0.998 56.997 58.100 -0.176 0.000 1.078 182 Y CB 1.483 39.835 38.460 -0.179 0.000 1.203 182 Y HN 0.408 nan 8.280 nan 0.000 0.453 183 L N 5.711 126.502 121.223 -0.721 0.000 2.322 183 L HA 0.758 5.096 4.340 -0.003 0.000 0.281 183 L C -0.468 176.015 176.870 -0.646 0.000 1.014 183 L CA -0.501 54.013 54.840 -0.543 0.000 0.815 183 L CB 1.109 43.045 42.059 -0.205 0.000 1.247 183 L HN 0.883 nan 8.230 nan 0.000 0.421 184 A N 5.135 127.673 122.820 -0.471 0.000 2.350 184 A HA 0.929 5.248 4.320 -0.003 0.000 0.318 184 A C -0.656 177.099 177.584 0.285 0.000 1.132 184 A CA -0.667 51.327 52.037 -0.072 0.000 0.811 184 A CB 2.173 21.145 19.000 -0.046 0.000 1.313 184 A HN 0.735 nan 8.150 nan 0.000 0.454 185 R N 0.733 121.541 120.500 0.513 0.000 2.643 185 R HA 0.191 4.530 4.340 -0.003 0.000 0.269 185 R C -1.607 174.960 176.300 0.445 0.000 1.037 185 R CA -0.656 55.742 56.100 0.498 0.000 0.894 185 R CB 1.455 31.894 30.300 0.232 0.000 1.238 185 R HN 0.898 nan 8.270 nan 0.000 0.459 186 D N 5.143 125.713 120.400 0.283 0.000 2.662 186 D HA -0.044 4.595 4.640 -0.003 0.000 0.237 186 D C -1.353 174.819 176.300 -0.213 0.000 1.154 186 D CA -0.652 53.280 54.000 -0.113 0.000 0.861 186 D CB 1.263 42.029 40.800 -0.058 0.000 1.146 186 D HN 0.320 nan 8.370 nan 0.000 0.518 187 P HA -0.122 nan 4.420 nan 0.000 0.222 187 P C 1.109 178.317 177.300 -0.152 0.000 1.147 187 P CA 0.811 63.615 63.100 -0.493 0.000 0.790 187 P CB 0.316 31.496 31.700 -0.866 0.000 0.780 188 R N -0.062 120.279 120.500 -0.265 0.000 2.075 188 R HA -0.075 4.264 4.340 -0.003 0.000 0.232 188 R C 1.942 178.145 176.300 -0.160 0.000 1.126 188 R CA 1.372 57.260 56.100 -0.353 0.000 0.963 188 R CB -0.572 28.938 30.300 -1.317 0.000 0.858 188 R HN 0.169 nan 8.270 nan 0.000 0.435 189 D N 0.092 120.417 120.400 -0.125 0.000 2.183 189 D HA -0.080 4.558 4.640 -0.003 0.000 0.203 189 D C 1.930 178.170 176.300 -0.100 0.000 0.969 189 D CA 0.827 54.805 54.000 -0.037 0.000 0.842 189 D CB 0.004 40.817 40.800 0.021 0.000 0.957 189 D HN -0.002 nan 8.370 nan 0.000 0.484 190 V N 1.536 121.379 119.914 -0.119 0.000 2.343 190 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 190 V C 2.564 178.531 176.094 -0.211 0.000 1.051 190 V CA 1.788 64.026 62.300 -0.104 0.000 1.036 190 V CB -0.737 31.078 31.823 -0.013 0.000 0.654 190 V HN 0.170 nan 8.190 nan 0.000 0.451 191 A N -0.259 122.345 122.820 -0.360 0.000 1.902 191 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 191 A C 2.398 180.017 177.584 0.057 0.000 1.181 191 A CA 2.051 53.863 52.037 -0.375 0.000 0.623 191 A CB -0.691 18.286 19.000 -0.039 0.000 0.818 191 A HN 0.326 nan 8.150 nan 0.000 0.443 192 V N -0.490 119.381 119.914 -0.071 0.000 2.343 192 V HA -0.207 3.912 4.120 -0.003 0.000 0.247 192 V C 2.816 178.805 176.094 -0.176 0.000 1.051 192 V CA 2.361 64.425 62.300 -0.393 0.000 1.036 192 V CB -0.675 30.758 31.823 -0.649 0.000 0.654 192 V HN 0.654 nan 8.190 nan 0.000 0.451 193 S N -0.659 114.978 115.700 -0.106 0.000 2.402 193 S HA -0.156 4.312 4.470 -0.003 0.000 0.229 193 S C 2.190 176.768 174.600 -0.036 0.000 1.021 193 S CA 1.771 59.942 58.200 -0.049 0.000 0.974 193 S CB -0.205 62.935 63.200 -0.100 0.000 0.800 193 S HN 0.623 nan 8.310 nan 0.000 0.484 194 S N 0.879 116.546 115.700 -0.056 0.000 2.383 194 S HA 0.000 4.469 4.470 -0.003 0.000 0.227 194 S C 1.366 175.745 174.600 -0.368 0.000 1.026 194 S CA 1.039 59.229 58.200 -0.016 0.000 0.981 194 S CB -0.556 62.790 63.200 0.244 0.000 0.818 194 S HN 0.682 nan 8.310 nan 0.000 0.472 195 F N 2.864 122.223 119.950 -0.984 0.000 2.065 195 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 195 F C 2.386 177.813 175.800 -0.622 0.000 1.112 195 F CA 1.874 59.086 58.000 -1.314 0.000 1.212 195 F CB -0.585 37.909 39.000 -0.842 0.000 0.975 195 F HN 0.276 nan 8.300 nan 0.000 0.476 196 H N -1.523 117.313 119.070 -0.390 0.000 2.428 196 H HA -0.131 4.423 4.556 -0.003 0.000 0.296 196 H C 2.331 177.507 175.328 -0.253 0.000 1.062 196 H CA 1.619 57.440 56.048 -0.378 0.000 1.350 196 H CB -0.735 28.935 29.762 -0.153 0.000 1.403 196 H HN 0.485 nan 8.280 nan 0.000 0.533 197 H N 0.830 119.824 119.070 -0.127 0.000 2.428 197 H HA 0.032 4.586 4.556 -0.002 0.000 0.296 197 H C 2.009 177.296 175.328 -0.069 0.000 1.062 197 H CA 1.090 57.106 56.048 -0.054 0.000 1.350 197 H CB 0.190 29.954 29.762 0.004 0.000 1.403 197 H HN 0.289 nan 8.280 nan 0.000 0.533 198 A N 2.034 124.852 122.820 -0.005 0.000 1.902 198 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 198 A C 2.566 180.028 177.584 -0.203 0.000 1.181 198 A CA 0.969 52.983 52.037 -0.038 0.000 0.623 198 A CB -0.358 18.655 19.000 0.021 0.000 0.818 198 A HN 0.300 nan 8.150 nan 0.000 0.443 199 R N -0.961 119.330 120.500 -0.349 0.000 2.081 199 R HA -0.124 4.215 4.340 -0.003 0.000 0.235 199 R C 2.097 178.165 176.300 -0.388 0.000 1.131 199 R CA 1.414 57.293 56.100 -0.369 0.000 0.960 199 R CB -1.143 28.877 30.300 -0.465 0.000 0.856 199 R HN 0.539 nan 8.270 nan 0.000 0.436 200 L N 1.058 122.078 121.223 -0.338 0.000 2.043 200 L HA -0.155 4.184 4.340 -0.003 0.000 0.212 200 L C 1.767 178.402 176.870 -0.393 0.000 1.075 200 L CA 1.782 56.412 54.840 -0.349 0.000 0.752 200 L CB -0.208 41.694 42.059 -0.261 0.000 0.891 200 L HN 0.104 nan 8.230 nan 0.000 0.432 201 L N -1.919 119.117 121.223 -0.311 0.000 2.700 201 L HA 0.118 4.456 4.340 -0.003 0.000 0.234 201 L C 0.004 176.913 176.870 0.065 0.000 1.156 201 L CA -0.227 54.532 54.840 -0.134 0.000 0.946 201 L CB -0.125 41.846 42.059 -0.148 0.000 1.216 201 L HN 0.222 nan 8.230 nan 0.000 0.493 202 Y N -2.002 118.268 120.300 -0.050 0.000 3.929 202 Y HA -0.289 4.259 4.550 -0.003 0.000 0.225 202 Y C 1.456 177.361 175.900 0.010 0.000 1.200 202 Y CA 0.016 58.118 58.100 0.003 0.000 1.791 202 Y CB -2.183 36.316 38.460 0.065 0.000 1.561 202 Y HN 0.178 nan 8.280 nan 0.000 0.657 203 L N -0.994 120.224 121.223 -0.008 0.000 2.156 203 L HA -0.056 4.283 4.340 -0.003 0.000 0.208 203 L C 1.158 178.063 176.870 0.059 0.000 1.095 203 L CA 0.955 55.693 54.840 -0.171 0.000 0.770 203 L CB -0.207 41.716 42.059 -0.227 0.000 0.914 203 L HN 0.186 nan 8.230 nan 0.000 0.439 204 L N 0.133 121.407 121.223 0.084 0.000 2.360 204 L HA 0.288 4.626 4.340 -0.003 0.000 0.271 204 L C -0.150 176.803 176.870 0.138 0.000 1.057 204 L CA -0.882 54.036 54.840 0.130 0.000 0.803 204 L CB 0.817 42.926 42.059 0.083 0.000 1.207 204 L HN 0.067 nan 8.230 nan 0.000 0.445 205 N N 1.158 119.949 118.700 0.152 0.000 2.492 205 N HA 0.002 4.740 4.740 -0.003 0.000 0.260 205 N C 0.507 176.087 175.510 0.118 0.000 1.215 205 N CA -0.176 52.954 53.050 0.133 0.000 0.923 205 N CB 0.998 39.561 38.487 0.125 0.000 1.092 205 N HN 0.421 nan 8.380 nan 0.000 0.448 206 K N 1.047 121.510 120.400 0.105 0.000 2.211 206 K HA -0.049 4.270 4.320 -0.003 0.000 0.203 206 K C 1.317 177.977 176.600 0.098 0.000 1.050 206 K CA 1.212 57.555 56.287 0.094 0.000 0.945 206 K CB 0.142 32.694 32.500 0.087 0.000 0.732 206 K HN 0.433 nan 8.250 nan 0.000 0.451 207 Q N -0.032 119.825 119.800 0.095 0.000 2.378 207 Q HA 0.085 4.423 4.340 -0.003 0.000 0.205 207 Q C 0.269 176.330 176.000 0.102 0.000 0.954 207 Q CA 0.334 56.190 55.803 0.088 0.000 0.901 207 Q CB 0.044 28.825 28.738 0.072 0.000 0.981 207 Q HN 0.109 nan 8.270 nan 0.000 0.483 208 S N 2.661 118.437 115.700 0.126 0.000 2.593 208 S HA 0.237 4.705 4.470 -0.003 0.000 0.269 208 S C 0.457 175.175 174.600 0.197 0.000 1.334 208 S CA -0.572 57.718 58.200 0.150 0.000 1.015 208 S CB 0.475 63.786 63.200 0.184 0.000 0.912 208 S HN 0.436 nan 8.310 nan 0.000 0.541 209 N N -0.401 118.404 118.700 0.175 0.000 2.701 209 N HA 0.349 5.088 4.740 -0.003 0.000 0.290 209 N C 0.174 175.699 175.510 0.025 0.000 1.338 209 N CA -1.130 52.021 53.050 0.169 0.000 0.799 209 N CB -0.261 38.281 38.487 0.091 0.000 1.491 209 N HN 0.390 nan 8.380 nan 0.000 0.540 210 F N 0.395 120.068 119.950 -0.462 0.000 2.171 210 F HA 0.059 4.585 4.527 -0.003 0.000 0.300 210 F C 2.119 177.749 175.800 -0.283 0.000 1.090 210 F CA 1.673 59.150 58.000 -0.872 0.000 1.293 210 F CB -0.054 38.307 39.000 -1.064 0.000 1.013 210 F HN 0.694 nan 8.300 nan 0.000 0.486 211 K N 0.287 120.455 120.400 -0.386 0.000 2.063 211 K HA -0.216 4.103 4.320 -0.003 0.000 0.208 211 K C 1.802 178.265 176.600 -0.229 0.000 1.048 211 K CA 2.030 58.116 56.287 -0.335 0.000 0.928 211 K CB -0.403 32.015 32.500 -0.137 0.000 0.713 211 K HN 0.232 nan 8.250 nan 0.000 0.442 212 D N 0.074 120.396 120.400 -0.130 0.000 2.123 212 D HA -0.197 4.442 4.640 -0.003 0.000 0.196 212 D C 1.712 177.958 176.300 -0.090 0.000 0.992 212 D CA 1.083 55.043 54.000 -0.067 0.000 0.833 212 D CB -0.271 40.542 40.800 0.021 0.000 0.954 212 D HN 0.220 nan 8.370 nan 0.000 0.455 213 F N 0.778 120.575 119.950 -0.256 0.000 2.102 213 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 213 F C 2.385 177.994 175.800 -0.317 0.000 1.105 213 F CA 1.371 59.226 58.000 -0.241 0.000 1.239 213 F CB -0.287 38.627 39.000 -0.144 0.000 0.991 213 F HN 0.071 nan 8.300 nan 0.000 0.474 214 W N 1.485 122.388 121.300 -0.662 0.000 2.318 214 W HA -0.254 4.404 4.660 -0.004 0.000 0.313 214 W C 2.029 178.416 176.519 -0.221 0.000 1.221 214 W CA 1.837 58.844 57.345 -0.563 0.000 1.266 214 W CB -0.316 28.591 29.460 -0.921 0.000 1.150 214 W HN 0.053 nan 8.180 nan 0.000 0.496 215 E N 0.422 120.405 120.200 -0.362 0.000 2.038 215 E HA -0.307 4.042 4.350 -0.003 0.000 0.195 215 E C 2.142 178.407 176.600 -0.558 0.000 1.000 215 E CA 1.986 58.161 56.400 -0.375 0.000 0.803 215 E CB -1.147 28.430 29.700 -0.205 0.000 0.750 215 E HN 0.434 nan 8.360 nan 0.000 0.448 216 M N -0.468 118.865 119.600 -0.446 0.000 2.065 216 M HA -0.216 4.262 4.480 -0.003 0.000 0.259 216 M C 2.267 178.247 176.300 -0.535 0.000 1.069 216 M CA 1.659 56.694 55.300 -0.442 0.000 1.110 216 M CB -0.265 32.114 32.600 -0.367 0.000 1.328 216 M HN 0.113 nan 8.290 nan 0.000 0.405 217 F N 0.991 120.489 119.950 -0.752 0.000 2.069 217 F HA -0.307 4.219 4.527 -0.002 0.000 0.298 217 F C 2.697 178.060 175.800 -0.728 0.000 1.113 217 F CA 2.373 59.990 58.000 -0.638 0.000 1.214 217 F CB -0.685 37.997 39.000 -0.531 0.000 0.978 217 F HN 0.450 nan 8.300 nan 0.000 0.474 218 H N -0.307 118.031 119.070 -1.221 0.000 2.547 218 H HA 0.128 4.681 4.556 -0.004 0.000 0.272 218 H C 1.604 176.159 175.328 -1.290 0.000 0.989 218 H CA 0.771 55.703 56.048 -1.860 0.000 1.214 218 H CB -0.509 27.616 29.762 -2.728 0.000 1.389 218 H HN 0.325 nan 8.280 nan 0.000 0.577 219 R N 0.242 119.960 120.500 -1.303 0.000 2.317 219 R HA 0.126 4.464 4.340 -0.003 0.000 0.208 219 R C 0.647 176.642 176.300 -0.508 0.000 0.914 219 R CA 0.422 56.007 56.100 -0.857 0.000 1.060 219 R CB 0.601 30.439 30.300 -0.771 0.000 1.015 219 R HN 0.545 nan 8.270 nan 0.000 0.498 220 G N 1.021 109.521 108.800 -0.500 0.000 2.171 220 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.238 220 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.238 220 G C 0.230 174.938 174.900 -0.320 0.000 1.039 220 G CA -0.243 44.652 45.100 -0.341 0.000 0.759 220 G HN 0.303 nan 8.290 nan 0.000 0.501 221 L N -1.057 119.952 121.223 -0.358 0.000 3.069 221 L HA 0.433 4.772 4.340 -0.003 0.000 0.271 221 L C 0.553 177.211 176.870 -0.353 0.000 1.201 221 L CA -0.591 54.045 54.840 -0.340 0.000 1.015 221 L CB 0.262 42.153 42.059 -0.281 0.000 1.371 221 L HN 0.301 nan 8.230 nan 0.000 0.574 222 Y N 0.276 120.322 120.300 -0.424 0.000 2.567 222 Y HA 0.339 4.887 4.550 -0.004 0.000 0.333 222 Y C 0.792 176.538 175.900 -0.257 0.000 1.106 222 Y CA -1.118 56.793 58.100 -0.315 0.000 1.157 222 Y CB 1.261 39.647 38.460 -0.125 0.000 1.277 222 Y HN -0.123 nan 8.280 nan 0.000 0.490 223 T N 6.304 120.288 114.554 -0.951 0.000 2.656 223 T HA -0.013 4.336 4.350 -0.003 0.000 0.258 223 T C 0.163 174.788 174.700 -0.126 0.000 1.020 223 T CA 0.932 62.690 62.100 -0.571 0.000 1.191 223 T CB -0.425 68.065 68.868 -0.631 0.000 1.004 223 T HN 0.647 nan 8.240 nan 0.000 0.498 224 L N 1.759 122.960 121.223 -0.037 0.000 4.696 224 L HA -0.182 4.156 4.340 -0.003 0.000 0.425 224 L C 1.337 178.508 176.870 0.502 0.000 1.115 224 L CA 1.707 56.662 54.840 0.192 0.000 0.996 224 L CB -3.054 39.079 42.059 0.123 0.000 2.077 224 L HN 0.998 nan 8.230 nan 0.000 0.792 225 T N -2.940 111.817 114.554 0.337 0.000 2.788 225 T HA 0.577 4.925 4.350 -0.003 0.000 0.280 225 T C -2.319 172.440 174.700 0.098 0.000 0.984 225 T CA -1.625 60.584 62.100 0.182 0.000 0.972 225 T CB 1.066 69.851 68.868 -0.138 0.000 1.039 225 T HN 0.048 nan 8.240 nan 0.000 0.530 226 P HA 0.059 nan 4.420 nan 0.000 0.263 226 P C 0.065 177.420 177.300 0.090 0.000 1.195 226 P CA -0.177 62.902 63.100 -0.034 0.000 0.762 226 P CB 0.001 31.653 31.700 -0.080 0.000 0.799 227 Y N 4.611 124.821 120.300 -0.151 0.000 2.081 227 Y HA -0.283 4.265 4.550 -0.004 0.000 0.280 227 Y C 1.669 177.526 175.900 -0.073 0.000 1.163 227 Y CA 1.760 59.682 58.100 -0.296 0.000 1.135 227 Y CB -0.780 37.352 38.460 -0.546 0.000 0.970 227 Y HN 0.254 nan 8.280 nan 0.000 0.498 228 F N 0.402 120.361 119.950 0.016 0.000 2.259 228 F HA -0.142 4.387 4.527 0.003 0.000 0.298 228 F C 2.318 178.102 175.800 -0.027 0.000 1.088 228 F CA 1.080 59.037 58.000 -0.072 0.000 1.358 228 F CB -0.172 38.785 39.000 -0.071 0.000 1.040 228 F HN 0.061 nan 8.300 nan 0.000 0.505 229 E N -0.433 119.891 120.200 0.205 0.000 2.058 229 E HA -0.264 4.085 4.350 -0.003 0.000 0.194 229 E C 2.137 178.912 176.600 0.291 0.000 0.997 229 E CA 1.293 57.798 56.400 0.175 0.000 0.801 229 E CB -0.936 28.775 29.700 0.019 0.000 0.746 229 E HN 0.449 nan 8.360 nan 0.000 0.450 230 H N 0.899 120.128 119.070 0.266 0.000 2.319 230 H HA -0.089 4.465 4.556 -0.004 0.000 0.297 230 H C 2.171 177.592 175.328 0.154 0.000 1.097 230 H CA 1.650 57.850 56.048 0.254 0.000 1.285 230 H CB -0.120 29.809 29.762 0.278 0.000 1.368 230 H HN -0.037 nan 8.280 nan 0.000 0.495 231 V N 1.217 121.277 119.914 0.244 0.000 2.358 231 V HA -0.200 3.919 4.120 -0.003 0.000 0.246 231 V C 2.569 178.802 176.094 0.230 0.000 1.047 231 V CA 1.822 64.280 62.300 0.262 0.000 1.035 231 V CB -0.340 31.544 31.823 0.101 0.000 0.658 231 V HN 0.349 nan 8.190 nan 0.000 0.452 232 K N -0.314 120.196 120.400 0.182 0.000 2.209 232 K HA -0.185 4.134 4.320 -0.003 0.000 0.204 232 K C 2.093 178.776 176.600 0.139 0.000 1.048 232 K CA 1.336 57.724 56.287 0.168 0.000 0.940 232 K CB -0.117 32.461 32.500 0.130 0.000 0.729 232 K HN 0.579 nan 8.250 nan 0.000 0.451 233 E N 0.422 120.677 120.200 0.092 0.000 2.072 233 E HA -0.161 4.188 4.350 -0.003 0.000 0.191 233 E C 2.052 178.623 176.600 -0.049 0.000 0.985 233 E CA 1.026 57.440 56.400 0.024 0.000 0.801 233 E CB -0.039 29.665 29.700 0.006 0.000 0.750 233 E HN 0.307 nan 8.360 nan 0.000 0.452 234 A N 1.599 124.333 122.820 -0.143 0.000 1.898 234 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 234 A C 1.921 179.500 177.584 -0.008 0.000 1.181 234 A CA 0.811 52.698 52.037 -0.250 0.000 0.620 234 A CB -1.045 17.294 19.000 -1.100 0.000 0.819 234 A HN 0.556 nan 8.150 nan 0.000 0.442 235 W N 0.878 122.083 121.300 -0.159 0.000 2.321 235 W HA -0.266 4.390 4.660 -0.007 0.000 0.306 235 W C 2.152 178.462 176.519 -0.349 0.000 1.217 235 W CA 2.058 59.142 57.345 -0.435 0.000 1.257 235 W CB -0.164 29.048 29.460 -0.413 0.000 1.145 235 W HN 0.424 nan 8.180 nan 0.000 0.509 236 A N 0.142 122.872 122.820 -0.151 0.000 2.121 236 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 236 A C 1.661 179.040 177.584 -0.341 0.000 1.154 236 A CA 1.177 53.065 52.037 -0.248 0.000 0.679 236 A CB -0.387 18.565 19.000 -0.079 0.000 0.795 236 A HN 0.082 nan 8.150 nan 0.000 0.458 237 K N -0.335 119.898 120.400 -0.279 0.000 2.514 237 K HA 0.085 4.404 4.320 -0.003 0.000 0.207 237 K C 1.345 177.808 176.600 -0.228 0.000 1.035 237 K CA 0.172 56.327 56.287 -0.221 0.000 1.113 237 K CB 0.317 32.749 32.500 -0.113 0.000 0.846 237 K HN 0.769 nan 8.250 nan 0.000 0.491 238 R N -0.515 119.741 120.500 -0.407 0.000 2.236 238 R HA 0.010 4.348 4.340 -0.003 0.000 0.208 238 R C 0.754 176.998 176.300 -0.092 0.000 1.036 238 R CA 1.071 57.013 56.100 -0.263 0.000 1.001 238 R CB -0.295 29.714 30.300 -0.485 0.000 0.896 238 R HN 0.337 nan 8.270 nan 0.000 0.464 239 H N 0.099 119.075 119.070 -0.156 0.000 2.482 239 H HA 0.056 4.609 4.556 -0.004 0.000 0.286 239 H C 0.205 175.509 175.328 -0.040 0.000 1.017 239 H CA -0.302 55.682 56.048 -0.107 0.000 1.322 239 H CB 0.128 29.817 29.762 -0.122 0.000 1.426 239 H HN 0.234 nan 8.280 nan 0.000 0.546 240 D N 1.596 122.042 120.400 0.076 0.000 2.493 240 D HA -0.053 4.585 4.640 -0.003 0.000 0.240 240 D C -1.616 174.753 176.300 0.115 0.000 1.142 240 D CA -1.265 52.777 54.000 0.070 0.000 0.872 240 D CB 1.236 42.060 40.800 0.040 0.000 1.173 240 D HN 0.124 nan 8.370 nan 0.000 0.467 241 P HA -0.065 nan 4.420 nan 0.000 0.223 241 P C 0.326 177.735 177.300 0.182 0.000 1.144 241 P CA 0.772 63.944 63.100 0.121 0.000 0.783 241 P CB 0.311 32.040 31.700 0.049 0.000 0.771 242 N N -1.695 117.116 118.700 0.185 0.000 2.203 242 N HA 0.152 4.890 4.740 -0.003 0.000 0.207 242 N C -0.023 175.745 175.510 0.430 0.000 1.130 242 N CA 0.019 53.203 53.050 0.224 0.000 0.861 242 N CB -0.086 38.452 38.487 0.085 0.000 1.005 242 N HN 0.136 nan 8.380 nan 0.000 0.507 243 M N 1.076 120.897 119.600 0.368 0.000 2.311 243 M HA 0.435 4.913 4.480 -0.003 0.000 0.325 243 M C -1.790 174.486 176.300 -0.041 0.000 1.061 243 M CA -1.031 54.378 55.300 0.180 0.000 0.957 243 M CB 1.453 34.099 32.600 0.076 0.000 1.646 243 M HN -0.123 nan 8.290 nan 0.000 0.434 244 L N 6.266 127.207 121.223 -0.470 0.000 2.318 244 L HA 0.550 4.888 4.340 -0.003 0.000 0.277 244 L C -1.993 174.780 176.870 -0.162 0.000 1.008 244 L CA -0.085 54.433 54.840 -0.537 0.000 0.846 244 L CB 0.688 42.028 42.059 -1.199 0.000 1.220 244 L HN 0.738 nan 8.230 nan 0.000 0.423 245 F N 5.988 125.852 119.950 -0.143 0.000 2.404 245 F HA 0.556 5.082 4.527 -0.001 0.000 0.358 245 F C -0.821 174.921 175.800 -0.097 0.000 1.120 245 F CA -0.318 57.649 58.000 -0.056 0.000 1.144 245 F CB 0.462 39.435 39.000 -0.045 0.000 1.133 245 F HN 0.358 nan 8.300 nan 0.000 0.495 246 L N 5.701 126.799 121.223 -0.209 0.000 2.303 246 L HA 0.519 4.857 4.340 -0.003 0.000 0.266 246 L C -1.109 175.535 176.870 -0.377 0.000 1.011 246 L CA -1.072 53.661 54.840 -0.178 0.000 0.818 246 L CB 2.010 43.923 42.059 -0.244 0.000 1.326 246 L HN 0.437 nan 8.230 nan 0.000 0.435 247 F N -0.415 119.514 119.950 -0.035 0.000 2.458 247 F HA 0.214 4.738 4.527 -0.004 0.000 0.336 247 F C 0.742 176.490 175.800 -0.087 0.000 1.114 247 F CA -0.375 57.638 58.000 0.021 0.000 0.987 247 F CB 1.271 40.340 39.000 0.116 0.000 1.130 247 F HN 0.352 nan 8.300 nan 0.000 0.458 248 Y N 1.750 122.110 120.300 0.100 0.000 2.139 248 Y HA -0.305 4.243 4.550 -0.003 0.000 0.282 248 Y C 1.877 177.864 175.900 0.146 0.000 1.179 248 Y CA 2.185 60.349 58.100 0.107 0.000 1.161 248 Y CB -0.053 38.512 38.460 0.174 0.000 0.970 248 Y HN 0.636 nan 8.280 nan 0.000 0.511 249 E N -0.024 120.290 120.200 0.190 0.000 2.204 249 E HA -0.157 4.191 4.350 -0.003 0.000 0.194 249 E C 1.723 178.325 176.600 0.002 0.000 0.989 249 E CA 1.302 57.752 56.400 0.084 0.000 0.824 249 E CB -0.203 29.594 29.700 0.162 0.000 0.756 249 E HN 0.533 nan 8.360 nan 0.000 0.477 250 D N -0.533 119.878 120.400 0.018 0.000 2.224 250 D HA -0.121 4.517 4.640 -0.003 0.000 0.205 250 D C 1.472 177.776 176.300 0.006 0.000 0.965 250 D CA 0.748 54.751 54.000 0.004 0.000 0.852 250 D CB -0.193 40.625 40.800 0.029 0.000 0.947 250 D HN 0.386 nan 8.370 nan 0.000 0.494 251 Y N 0.896 121.140 120.300 -0.094 0.000 2.165 251 Y HA -0.145 4.404 4.550 -0.002 0.000 0.286 251 Y C 2.502 178.303 175.900 -0.166 0.000 1.155 251 Y CA 0.317 58.326 58.100 -0.151 0.000 1.164 251 Y CB -0.033 38.275 38.460 -0.255 0.000 0.978 251 Y HN -0.061 nan 8.280 nan 0.000 0.513 252 L N -0.109 121.073 121.223 -0.069 0.000 2.093 252 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 252 L C 2.165 179.024 176.870 -0.020 0.000 1.085 252 L CA 1.334 56.129 54.840 -0.075 0.000 0.755 252 L CB -0.479 41.514 42.059 -0.111 0.000 0.904 252 L HN 0.237 nan 8.230 nan 0.000 0.435 253 K N -0.695 119.704 120.400 -0.002 0.000 2.116 253 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 253 K C 0.063 176.677 176.600 0.024 0.000 1.052 253 K CA 0.776 57.070 56.287 0.011 0.000 0.952 253 K CB 0.132 32.641 32.500 0.015 0.000 0.729 253 K HN 0.075 nan 8.250 nan 0.000 0.446 254 D N 0.206 120.631 120.400 0.042 0.000 2.752 254 D HA 0.045 4.684 4.640 -0.003 0.000 0.242 254 D C 0.161 176.513 176.300 0.087 0.000 1.295 254 D CA -0.202 53.831 54.000 0.055 0.000 0.846 254 D CB 0.428 41.260 40.800 0.052 0.000 1.454 254 D HN -0.174 nan 8.370 nan 0.000 0.535 255 L N 3.916 125.188 121.223 0.082 0.000 2.017 255 L HA 0.175 4.513 4.340 -0.003 0.000 0.208 255 L C -0.984 175.949 176.870 0.105 0.000 1.073 255 L CA 2.027 56.929 54.840 0.103 0.000 0.745 255 L CB -1.070 41.011 42.059 0.036 0.000 0.894 255 L HN 0.256 nan 8.230 nan 0.000 0.432 256 P HA -0.105 nan 4.420 nan 0.000 0.215 256 P C 1.653 179.007 177.300 0.090 0.000 1.153 256 P CA 1.804 64.951 63.100 0.079 0.000 0.853 256 P CB -0.395 31.342 31.700 0.062 0.000 0.788 257 G N -0.674 108.178 108.800 0.087 0.000 2.421 257 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.216 257 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.216 257 G C 1.699 176.662 174.900 0.106 0.000 1.171 257 G CA 0.995 46.147 45.100 0.086 0.000 0.775 257 G HN 0.195 nan 8.290 nan 0.000 0.543 258 S N 0.568 116.348 115.700 0.133 0.000 2.370 258 S HA -0.066 4.402 4.470 -0.003 0.000 0.226 258 S C 2.271 176.991 174.600 0.200 0.000 1.033 258 S CA 0.990 59.292 58.200 0.170 0.000 1.011 258 S CB -0.244 63.119 63.200 0.272 0.000 0.852 258 S HN 0.370 nan 8.310 nan 0.000 0.457 259 I N 1.535 122.216 120.570 0.186 0.000 2.286 259 I HA -0.212 3.956 4.170 -0.003 0.000 0.248 259 I C 2.589 178.790 176.117 0.140 0.000 1.115 259 I CA 1.080 62.476 61.300 0.160 0.000 1.392 259 I CB -0.374 37.699 38.000 0.122 0.000 1.065 259 I HN 0.274 nan 8.210 nan 0.000 0.418 260 A N 0.600 123.493 122.820 0.121 0.000 1.929 260 A HA -0.146 4.173 4.320 -0.003 0.000 0.216 260 A C 2.372 180.028 177.584 0.120 0.000 1.176 260 A CA 1.104 53.205 52.037 0.107 0.000 0.628 260 A CB -0.425 18.628 19.000 0.088 0.000 0.816 260 A HN 0.281 nan 8.150 nan 0.000 0.444 261 R N -0.436 120.139 120.500 0.125 0.000 2.073 261 R HA -0.064 4.274 4.340 -0.003 0.000 0.234 261 R C 1.975 178.381 176.300 0.178 0.000 1.134 261 R CA 1.688 57.868 56.100 0.133 0.000 0.952 261 R CB -0.511 29.853 30.300 0.106 0.000 0.850 261 R HN 0.562 nan 8.270 nan 0.000 0.433 262 I N 0.572 121.252 120.570 0.182 0.000 2.163 262 I HA -0.293 3.876 4.170 -0.003 0.000 0.243 262 I C 2.647 178.925 176.117 0.268 0.000 1.085 262 I CA 1.356 62.800 61.300 0.240 0.000 1.347 262 I CB -0.460 37.675 38.000 0.225 0.000 1.044 262 I HN 0.216 nan 8.210 nan 0.000 0.408 263 A N 0.462 123.395 122.820 0.188 0.000 1.883 263 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 263 A C 1.952 179.613 177.584 0.128 0.000 1.186 263 A CA 2.360 54.482 52.037 0.141 0.000 0.624 263 A CB -0.775 18.288 19.000 0.106 0.000 0.822 263 A HN 0.344 nan 8.150 nan 0.000 0.444 264 D N -1.254 119.229 120.400 0.137 0.000 2.104 264 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 264 D C 1.595 177.982 176.300 0.144 0.000 0.994 264 D CA 1.573 55.646 54.000 0.121 0.000 0.830 264 D CB -0.387 40.486 40.800 0.121 0.000 0.959 264 D HN 0.438 nan 8.370 nan 0.000 0.452 265 F N 0.755 120.743 119.950 0.062 0.000 2.120 265 F HA -0.133 4.392 4.527 -0.003 0.000 0.300 265 F C 1.687 177.521 175.800 0.057 0.000 1.095 265 F CA 1.282 59.320 58.000 0.063 0.000 1.249 265 F CB -0.139 38.910 39.000 0.082 0.000 0.995 265 F HN -0.042 nan 8.300 nan 0.000 0.480 266 L N -0.348 120.858 121.223 -0.029 0.000 2.591 266 L HA 0.242 4.580 4.340 -0.003 0.000 0.228 266 L C 1.685 178.503 176.870 -0.087 0.000 1.133 266 L CA 0.600 55.373 54.840 -0.112 0.000 0.880 266 L CB -0.726 41.371 42.059 0.064 0.000 1.033 266 L HN 0.448 nan 8.230 nan 0.000 0.450 267 G N 0.061 108.828 108.800 -0.055 0.000 2.141 267 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.242 267 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.242 267 G C 0.085 174.976 174.900 -0.014 0.000 0.982 267 G CA -0.285 44.789 45.100 -0.042 0.000 0.662 267 G HN 0.211 nan 8.290 nan 0.000 0.527 268 K N 0.676 121.081 120.400 0.009 0.000 2.265 268 K HA 0.657 4.975 4.320 -0.003 0.000 0.267 268 K C 0.258 176.875 176.600 0.028 0.000 0.994 268 K CA 0.008 56.304 56.287 0.014 0.000 0.860 268 K CB 1.596 34.107 32.500 0.019 0.000 1.099 268 K HN 0.541 nan 8.250 nan 0.000 0.448 269 K N 3.876 124.289 120.400 0.022 0.000 2.276 269 K HA 0.452 4.770 4.320 -0.003 0.000 0.283 269 K C -0.081 176.539 176.600 0.033 0.000 1.044 269 K CA -0.303 56.002 56.287 0.029 0.000 0.944 269 K CB 0.195 32.709 32.500 0.023 0.000 1.012 269 K HN 0.582 nan 8.250 nan 0.000 0.472 270 L N 1.911 123.160 121.223 0.043 0.000 2.362 270 L HA 0.494 4.833 4.340 -0.003 0.000 0.271 270 L C 0.830 177.728 176.870 0.047 0.000 1.002 270 L CA -1.216 53.653 54.840 0.047 0.000 0.818 270 L CB 2.326 44.420 42.059 0.059 0.000 1.298 270 L HN 0.899 nan 8.230 nan 0.000 0.420 271 S N -0.266 115.462 115.700 0.046 0.000 2.624 271 S HA 0.087 4.555 4.470 -0.003 0.000 0.263 271 S C 0.815 175.444 174.600 0.049 0.000 1.287 271 S CA -0.306 57.920 58.200 0.043 0.000 0.990 271 S CB 1.566 64.790 63.200 0.040 0.000 0.950 271 S HN 0.716 nan 8.310 nan 0.000 0.561 272 E N 0.746 120.972 120.200 0.043 0.000 2.110 272 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 272 E C 1.602 178.231 176.600 0.048 0.000 0.988 272 E CA 1.727 58.154 56.400 0.045 0.000 0.804 272 E CB -0.496 29.226 29.700 0.037 0.000 0.745 272 E HN 0.761 nan 8.360 nan 0.000 0.458 273 E N 0.135 120.362 120.200 0.045 0.000 2.153 273 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 273 E C 2.068 178.706 176.600 0.063 0.000 0.988 273 E CA 1.251 57.678 56.400 0.045 0.000 0.811 273 E CB -0.103 29.620 29.700 0.038 0.000 0.746 273 E HN 0.417 nan 8.360 nan 0.000 0.466 274 Q N -0.393 119.451 119.800 0.074 0.000 2.137 274 Q HA 0.024 4.363 4.340 -0.003 0.000 0.198 274 Q C 2.181 178.251 176.000 0.116 0.000 0.960 274 Q CA 0.687 56.552 55.803 0.104 0.000 0.847 274 Q CB 0.026 28.819 28.738 0.092 0.000 0.915 274 Q HN 0.302 nan 8.270 nan 0.000 0.448 275 I N 0.711 121.336 120.570 0.093 0.000 2.163 275 I HA -0.313 3.856 4.170 -0.003 0.000 0.243 275 I C 2.313 178.486 176.117 0.094 0.000 1.085 275 I CA 0.960 62.316 61.300 0.093 0.000 1.347 275 I CB -0.128 37.919 38.000 0.078 0.000 1.044 275 I HN 0.186 nan 8.210 nan 0.000 0.408 276 Q N 0.328 120.174 119.800 0.077 0.000 2.061 276 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 276 Q C 2.263 178.308 176.000 0.075 0.000 0.984 276 Q CA 1.562 57.404 55.803 0.065 0.000 0.846 276 Q CB -0.477 28.289 28.738 0.047 0.000 0.902 276 Q HN 0.370 nan 8.270 nan 0.000 0.421 277 R N -0.213 120.337 120.500 0.084 0.000 2.091 277 R HA -0.069 4.269 4.340 -0.003 0.000 0.238 277 R C 2.344 178.759 176.300 0.191 0.000 1.136 277 R CA 1.005 57.153 56.100 0.081 0.000 0.959 277 R CB -0.280 30.062 30.300 0.071 0.000 0.856 277 R HN 0.229 nan 8.270 nan 0.000 0.437 278 L N -0.346 121.029 121.223 0.253 0.000 2.046 278 L HA -0.209 4.130 4.340 -0.003 0.000 0.208 278 L C 2.616 179.611 176.870 0.209 0.000 1.077 278 L CA 1.647 56.657 54.840 0.284 0.000 0.747 278 L CB -0.498 41.675 42.059 0.190 0.000 0.896 278 L HN 0.319 nan 8.230 nan 0.000 0.432 279 S N -0.247 115.530 115.700 0.129 0.000 2.368 279 S HA -0.217 4.251 4.470 -0.003 0.000 0.224 279 S C 1.781 176.423 174.600 0.070 0.000 1.029 279 S CA 1.534 59.778 58.200 0.072 0.000 0.988 279 S CB -0.096 63.139 63.200 0.059 0.000 0.838 279 S HN 0.428 nan 8.310 nan 0.000 0.462 280 E N -0.505 119.749 120.200 0.089 0.000 2.110 280 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 280 E C 1.966 178.633 176.600 0.111 0.000 0.988 280 E CA 1.348 57.793 56.400 0.075 0.000 0.804 280 E CB -0.250 29.480 29.700 0.050 0.000 0.745 280 E HN 0.761 nan 8.360 nan 0.000 0.458 281 H N -0.049 119.068 119.070 0.079 0.000 2.421 281 H HA -0.021 4.533 4.556 -0.003 0.000 0.298 281 H C 1.391 176.799 175.328 0.134 0.000 1.087 281 H CA 1.021 57.157 56.048 0.147 0.000 1.330 281 H CB 0.177 30.126 29.762 0.313 0.000 1.388 281 H HN 0.057 nan 8.280 nan 0.000 0.526 282 L N 1.022 122.234 121.223 -0.017 0.000 2.592 282 L HA 0.012 4.351 4.340 -0.003 0.000 0.227 282 L C 0.660 177.433 176.870 -0.163 0.000 1.127 282 L CA 0.186 54.860 54.840 -0.277 0.000 0.884 282 L CB -1.397 40.441 42.059 -0.368 0.000 1.065 282 L HN 0.444 nan 8.230 nan 0.000 0.457 283 N N 0.475 119.157 118.700 -0.030 0.000 2.219 283 N HA -0.231 4.507 4.740 -0.003 0.000 0.263 283 N C 1.082 176.642 175.510 0.083 0.000 1.269 283 N CA 0.201 53.272 53.050 0.035 0.000 0.831 283 N CB 0.628 39.142 38.487 0.044 0.000 1.059 283 N HN 0.033 nan 8.380 nan 0.000 0.475 284 F N 3.957 123.905 119.950 -0.004 0.000 2.069 284 F HA -0.167 4.359 4.527 -0.003 0.000 0.298 284 F C 2.097 177.937 175.800 0.067 0.000 1.113 284 F CA 1.551 59.574 58.000 0.038 0.000 1.214 284 F CB 0.043 39.058 39.000 0.025 0.000 0.978 284 F HN 0.586 nan 8.300 nan 0.000 0.474 285 E N 0.647 120.929 120.200 0.136 0.000 2.110 285 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 285 E C 2.435 179.003 176.600 -0.053 0.000 0.988 285 E CA 1.717 58.132 56.400 0.024 0.000 0.804 285 E CB -0.825 28.922 29.700 0.078 0.000 0.745 285 E HN 0.547 nan 8.360 nan 0.000 0.458 286 K N 0.914 121.306 120.400 -0.013 0.000 2.026 286 K HA -0.133 4.185 4.320 -0.003 0.000 0.208 286 K C 1.993 178.566 176.600 -0.046 0.000 1.048 286 K CA 1.425 57.700 56.287 -0.020 0.000 0.929 286 K CB -1.239 31.265 32.500 0.006 0.000 0.713 286 K HN 0.073 nan 8.250 nan 0.000 0.439 287 F N 1.554 121.364 119.950 -0.233 0.000 2.134 287 F HA -0.068 4.457 4.527 -0.003 0.000 0.299 287 F C 2.517 178.156 175.800 -0.268 0.000 1.097 287 F CA 2.192 60.032 58.000 -0.267 0.000 1.264 287 F CB -0.090 38.752 39.000 -0.265 0.000 1.001 287 F HN 0.278 nan 8.300 nan 0.000 0.479 288 K N -0.064 120.159 120.400 -0.295 0.000 2.211 288 K HA -0.186 4.132 4.320 -0.003 0.000 0.204 288 K C 1.177 177.649 176.600 -0.213 0.000 1.047 288 K CA 1.707 57.786 56.287 -0.347 0.000 0.935 288 K CB -0.187 32.002 32.500 -0.517 0.000 0.728 288 K HN 0.193 nan 8.250 nan 0.000 0.452 289 N N 1.111 119.708 118.700 -0.171 0.000 2.322 289 N HA -0.069 4.670 4.740 -0.003 0.000 0.194 289 N C -0.407 175.034 175.510 -0.114 0.000 1.126 289 N CA 0.185 53.168 53.050 -0.112 0.000 0.845 289 N CB 0.030 38.471 38.487 -0.076 0.000 0.976 289 N HN 0.158 nan 8.380 nan 0.000 0.475 290 N N 0.779 119.366 118.700 -0.187 0.000 2.469 290 N HA 0.117 4.855 4.740 -0.003 0.000 0.239 290 N C 1.223 176.637 175.510 -0.160 0.000 1.053 290 N CA -0.146 52.789 53.050 -0.193 0.000 0.937 290 N CB 0.775 39.063 38.487 -0.332 0.000 1.163 290 N HN 0.116 nan 8.380 nan 0.000 0.509 291 G N 2.581 111.342 108.800 -0.066 0.000 2.499 291 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.221 291 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.221 291 G C 1.273 176.225 174.900 0.085 0.000 1.109 291 G CA 0.951 46.060 45.100 0.015 0.000 0.749 291 G HN 0.655 nan 8.290 nan 0.000 0.568 292 A N 0.061 122.874 122.820 -0.012 0.000 2.014 292 A HA 0.208 4.526 4.320 -0.003 0.000 0.218 292 A C 2.387 179.965 177.584 -0.011 0.000 1.163 292 A CA 2.198 54.237 52.037 0.002 0.000 0.652 292 A CB -0.191 18.750 19.000 -0.099 0.000 0.808 292 A HN 1.017 nan 8.150 nan 0.000 0.449 293 V N -2.741 117.072 119.914 -0.168 0.000 3.548 293 V HA 0.124 4.242 4.120 -0.003 0.000 0.279 293 V C 0.968 176.944 176.094 -0.196 0.000 1.446 293 V CA 0.766 62.917 62.300 -0.248 0.000 1.023 293 V CB -0.499 30.989 31.823 -0.558 0.000 0.820 293 V HN 0.548 nan 8.190 nan 0.000 0.438 294 N N 0.533 119.134 118.700 -0.165 0.000 2.398 294 N HA 0.071 4.809 4.740 -0.003 0.000 0.188 294 N C 1.035 176.528 175.510 -0.029 0.000 1.122 294 N CA 0.545 53.568 53.050 -0.046 0.000 0.866 294 N CB -0.118 38.321 38.487 -0.080 0.000 0.970 294 N HN 0.443 nan 8.380 nan 0.000 0.462 295 M N -1.230 118.272 119.600 -0.163 0.000 2.811 295 M HA -0.189 4.290 4.480 -0.003 0.000 0.183 295 M C -0.003 176.262 176.300 -0.058 0.000 0.618 295 M CA 0.767 55.924 55.300 -0.237 0.000 0.633 295 M CB -1.376 30.848 32.600 -0.627 0.000 2.305 295 M HN 0.227 nan 8.290 nan 0.000 0.472 296 E N 1.140 121.332 120.200 -0.014 0.000 2.347 296 E HA -0.105 4.244 4.350 -0.003 0.000 0.196 296 E C 1.444 178.048 176.600 0.006 0.000 1.008 296 E CA 1.437 57.846 56.400 0.015 0.000 0.852 296 E CB -0.122 29.597 29.700 0.033 0.000 0.783 296 E HN 0.746 nan 8.360 nan 0.000 0.505 297 D N -0.295 120.084 120.400 -0.035 0.000 2.265 297 D HA -0.218 4.420 4.640 -0.003 0.000 0.208 297 D C 1.322 177.530 176.300 -0.153 0.000 0.977 297 D CA 0.859 54.773 54.000 -0.144 0.000 0.871 297 D CB -0.600 39.934 40.800 -0.442 0.000 0.925 297 D HN 0.280 nan 8.370 nan 0.000 0.485 298 Y N 0.669 120.857 120.300 -0.187 0.000 2.516 298 Y HA 0.122 4.671 4.550 -0.002 0.000 0.291 298 Y C 2.696 178.548 175.900 -0.081 0.000 1.131 298 Y CA 0.213 58.231 58.100 -0.136 0.000 1.281 298 Y CB -0.247 38.125 38.460 -0.146 0.000 1.013 298 Y HN -0.092 nan 8.280 nan 0.000 0.554 299 R N 0.834 121.370 120.500 0.059 0.000 2.115 299 R HA -0.130 4.208 4.340 -0.003 0.000 0.226 299 R C 1.715 178.016 176.300 0.002 0.000 1.100 299 R CA 1.449 57.562 56.100 0.022 0.000 0.980 299 R CB -0.010 30.289 30.300 -0.001 0.000 0.875 299 R HN 0.405 nan 8.270 nan 0.000 0.445 300 E N 0.425 120.614 120.200 -0.020 0.000 2.085 300 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 300 E C 1.970 178.544 176.600 -0.043 0.000 0.994 300 E CA 1.516 57.895 56.400 -0.035 0.000 0.801 300 E CB -0.194 29.473 29.700 -0.056 0.000 0.743 300 E HN 0.456 nan 8.360 nan 0.000 0.453 301 I N -0.090 120.446 120.570 -0.056 0.000 2.394 301 I HA -0.093 4.075 4.170 -0.003 0.000 0.251 301 I C 1.673 177.774 176.117 -0.028 0.000 1.136 301 I CA 1.059 62.331 61.300 -0.046 0.000 1.425 301 I CB -0.247 37.715 38.000 -0.063 0.000 1.079 301 I HN 0.339 nan 8.210 nan 0.000 0.425 302 G N 1.501 110.299 108.800 -0.003 0.000 2.154 302 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.186 302 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.186 302 G C 0.675 175.595 174.900 0.034 0.000 1.000 302 G CA 0.192 45.288 45.100 -0.007 0.000 0.664 302 G HN 0.537 nan 8.290 nan 0.000 0.513 303 I N -1.695 118.936 120.570 0.102 0.000 4.018 303 I HA 0.577 4.745 4.170 -0.003 0.000 0.337 303 I C 0.513 176.797 176.117 0.278 0.000 1.327 303 I CA -0.482 60.937 61.300 0.199 0.000 1.100 303 I CB 0.193 38.327 38.000 0.224 0.000 1.025 303 I HN 0.022 nan 8.210 nan 0.000 0.396 304 L N 2.320 123.642 121.223 0.164 0.000 2.322 304 L HA 0.765 5.103 4.340 -0.003 0.000 0.279 304 L C 0.484 177.306 176.870 -0.080 0.000 1.036 304 L CA -0.833 54.005 54.840 -0.003 0.000 0.807 304 L CB 1.582 43.603 42.059 -0.063 0.000 1.226 304 L HN 0.164 nan 8.230 nan 0.000 0.433 305 A N 1.647 124.200 122.820 -0.444 0.000 2.354 305 A HA 0.303 4.621 4.320 -0.003 0.000 0.269 305 A C -0.412 177.029 177.584 -0.239 0.000 1.109 305 A CA -0.629 51.109 52.037 -0.497 0.000 0.800 305 A CB 0.187 18.643 19.000 -0.906 0.000 1.045 305 A HN 0.694 nan 8.150 nan 0.000 0.489 306 D N 0.556 120.891 120.400 -0.108 0.000 2.449 306 D HA 0.358 4.997 4.640 -0.003 0.000 0.236 306 D C 1.464 177.709 176.300 -0.092 0.000 1.149 306 D CA 1.962 55.917 54.000 -0.074 0.000 0.878 306 D CB 0.597 41.392 40.800 -0.008 0.000 1.198 306 D HN 1.071 nan 8.370 nan 0.000 0.446 307 G N 1.382 110.144 108.800 -0.063 0.000 2.347 307 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.247 307 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.247 307 G C 0.284 175.169 174.900 -0.026 0.000 1.037 307 G CA 0.091 45.189 45.100 -0.004 0.000 0.622 307 G HN 0.503 nan 8.290 nan 0.000 0.521 308 E N 0.885 120.975 120.200 -0.184 0.000 2.242 308 E HA 0.658 5.007 4.350 -0.003 0.000 0.275 308 E C -0.578 175.780 176.600 -0.404 0.000 1.002 308 E CA -0.357 55.940 56.400 -0.172 0.000 0.841 308 E CB 1.250 30.842 29.700 -0.179 0.000 1.109 308 E HN 0.597 nan 8.360 nan 0.000 0.394 309 H N 0.261 119.313 119.070 -0.031 0.000 2.768 309 H HA 0.169 4.723 4.556 -0.003 0.000 0.371 309 H C 0.089 175.453 175.328 0.060 0.000 1.151 309 H CA -0.632 55.425 56.048 0.015 0.000 1.165 309 H CB 1.207 30.975 29.762 0.009 0.000 1.722 309 H HN 0.499 nan 8.280 nan 0.000 0.543 310 F N 1.535 121.510 119.950 0.041 0.000 2.186 310 F HA 0.093 4.618 4.527 -0.003 0.000 0.299 310 F C 0.066 175.912 175.800 0.077 0.000 1.090 310 F CA 0.917 58.938 58.000 0.035 0.000 1.307 310 F CB 0.439 39.425 39.000 -0.024 0.000 1.019 310 F HN 0.337 nan 8.300 nan 0.000 0.489 311 I N 1.801 122.428 120.570 0.096 0.000 2.312 311 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 311 I C 0.802 176.987 176.117 0.114 0.000 1.008 311 I CA -0.015 61.293 61.300 0.014 0.000 1.226 311 I CB 1.149 39.084 38.000 -0.108 0.000 1.371 311 I HN 0.203 nan 8.210 nan 0.000 0.468 312 R N 4.467 125.122 120.500 0.258 0.000 2.086 312 R HA 0.227 4.565 4.340 -0.003 0.000 0.194 312 R C 1.184 177.662 176.300 0.298 0.000 1.312 312 R CA 0.214 56.438 56.100 0.207 0.000 1.145 312 R CB 0.646 30.975 30.300 0.047 0.000 1.050 312 R HN 0.389 nan 8.270 nan 0.000 0.479 313 K N -1.791 118.725 120.400 0.194 0.000 2.485 313 K HA 0.265 4.584 4.320 -0.003 0.000 0.200 313 K C 0.508 176.591 176.600 -0.862 0.000 1.344 313 K CA 0.917 57.117 56.287 -0.146 0.000 0.948 313 K CB 1.206 33.635 32.500 -0.119 0.000 1.454 313 K HN 0.441 nan 8.250 nan 0.000 0.502 314 G N 2.923 111.384 108.800 -0.564 0.000 2.132 314 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.228 314 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.228 314 G C -0.164 174.579 174.900 -0.263 0.000 1.000 314 G CA 0.150 44.873 45.100 -0.630 0.000 0.693 314 G HN 0.035 nan 8.290 nan 0.000 0.515 315 K N -0.248 120.080 120.400 -0.121 0.000 2.238 315 K HA 0.887 5.206 4.320 -0.003 0.000 0.239 315 K C 0.176 176.839 176.600 0.105 0.000 0.987 315 K CA -0.085 56.179 56.287 -0.038 0.000 0.857 315 K CB 1.980 34.428 32.500 -0.086 0.000 1.154 315 K HN 0.773 nan 8.250 nan 0.000 0.439 316 A N -0.598 122.280 122.820 0.096 0.000 2.337 316 A HA 0.635 4.953 4.320 -0.003 0.000 0.329 316 A C 0.732 178.341 177.584 0.043 0.000 1.146 316 A CA 0.185 52.302 52.037 0.134 0.000 0.800 316 A CB 0.802 19.900 19.000 0.163 0.000 1.220 316 A HN 0.811 nan 8.150 nan 0.000 0.472 317 G N -0.150 108.688 108.800 0.062 0.000 2.175 317 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.244 317 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.244 317 G C 0.895 175.579 174.900 -0.359 0.000 0.982 317 G CA 0.403 45.427 45.100 -0.126 0.000 0.641 317 G HN 1.076 nan 8.290 nan 0.000 0.527 318 C N 2.309 121.516 119.300 -0.155 0.000 2.539 318 C HA 0.120 4.578 4.460 -0.003 0.000 0.271 318 C C 2.581 177.544 174.990 -0.046 0.000 1.412 318 C CA 0.607 59.547 59.018 -0.131 0.000 1.729 318 C CB -2.032 25.691 27.740 -0.028 0.000 1.739 318 C HN 0.781 nan 8.230 nan 0.000 0.570 319 W N 1.525 122.774 121.300 -0.086 0.000 2.331 319 W HA -0.153 4.506 4.660 -0.001 0.000 0.291 319 W C 1.824 178.283 176.519 -0.100 0.000 1.214 319 W CA 0.478 57.735 57.345 -0.146 0.000 1.228 319 W CB -1.174 28.016 29.460 -0.449 0.000 1.135 319 W HN 0.329 nan 8.180 nan 0.000 0.537 320 R N 0.872 120.852 120.500 -0.867 0.000 2.249 320 R HA -0.133 4.205 4.340 -0.003 0.000 0.230 320 R C 1.463 177.622 176.300 -0.234 0.000 1.121 320 R CA 1.681 57.334 56.100 -0.745 0.000 0.997 320 R CB -0.337 29.400 30.300 -0.938 0.000 0.867 320 R HN 0.126 nan 8.270 nan 0.000 0.465 321 D N -0.945 119.369 120.400 -0.143 0.000 2.312 321 D HA -0.113 4.525 4.640 -0.003 0.000 0.211 321 D C 0.859 177.018 176.300 -0.236 0.000 0.964 321 D CA 1.203 55.089 54.000 -0.191 0.000 0.877 321 D CB 0.104 40.740 40.800 -0.273 0.000 0.924 321 D HN 0.327 nan 8.370 nan 0.000 0.515 322 Y N -1.394 118.913 120.300 0.012 0.000 2.444 322 Y HA 0.200 4.748 4.550 -0.003 0.000 0.252 322 Y C 0.238 176.235 175.900 0.161 0.000 1.091 322 Y CA -0.322 57.773 58.100 -0.009 0.000 1.276 322 Y CB 0.455 38.696 38.460 -0.364 0.000 1.170 322 Y HN -0.238 nan 8.280 nan 0.000 0.517 323 F N 2.260 122.289 119.950 0.131 0.000 2.405 323 F HA 0.259 4.784 4.527 -0.004 0.000 0.355 323 F C 0.410 176.234 175.800 0.039 0.000 1.121 323 F CA -2.181 55.874 58.000 0.092 0.000 1.112 323 F CB 0.291 39.385 39.000 0.158 0.000 1.126 323 F HN 0.053 nan 8.300 nan 0.000 0.481 324 D N 1.758 122.227 120.400 0.116 0.000 2.414 324 D HA 0.039 4.678 4.640 -0.003 0.000 0.259 324 D C 0.973 177.336 176.300 0.104 0.000 1.269 324 D CA -0.280 53.766 54.000 0.077 0.000 1.028 324 D CB 0.509 41.325 40.800 0.026 0.000 1.093 324 D HN 0.452 nan 8.370 nan 0.000 0.545 325 E N -0.169 120.073 120.200 0.070 0.000 2.107 325 E HA -0.196 4.153 4.350 -0.003 0.000 0.191 325 E C 1.662 178.308 176.600 0.077 0.000 0.982 325 E CA 1.159 57.604 56.400 0.075 0.000 0.809 325 E CB -0.583 29.145 29.700 0.048 0.000 0.756 325 E HN 0.726 nan 8.360 nan 0.000 0.459 326 E N 1.597 121.831 120.200 0.056 0.000 2.031 326 E HA -0.159 4.190 4.350 -0.003 0.000 0.193 326 E C 2.199 178.836 176.600 0.061 0.000 0.994 326 E CA 1.532 57.962 56.400 0.051 0.000 0.800 326 E CB -0.318 29.402 29.700 0.033 0.000 0.752 326 E HN 0.208 nan 8.360 nan 0.000 0.447 327 M N 0.113 119.727 119.600 0.024 0.000 2.149 327 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 327 M C 2.259 178.636 176.300 0.128 0.000 1.064 327 M CA 2.070 57.342 55.300 -0.048 0.000 1.102 327 M CB -0.395 31.933 32.600 -0.454 0.000 1.369 327 M HN 0.135 nan 8.290 nan 0.000 0.408 328 T N 0.283 114.977 114.554 0.233 0.000 2.788 328 T HA -0.098 4.250 4.350 -0.003 0.000 0.268 328 T C 1.869 176.647 174.700 0.130 0.000 1.044 328 T CA 1.011 63.255 62.100 0.240 0.000 1.139 328 T CB -0.061 68.957 68.868 0.249 0.000 0.867 328 T HN 0.249 nan 8.240 nan 0.000 0.454 329 K N 1.002 121.472 120.400 0.117 0.000 2.167 329 K HA 0.092 4.411 4.320 -0.003 0.000 0.203 329 K C 2.332 179.001 176.600 0.115 0.000 1.052 329 K CA 0.669 57.015 56.287 0.097 0.000 0.956 329 K CB -0.267 32.280 32.500 0.078 0.000 0.735 329 K HN 0.414 nan 8.250 nan 0.000 0.451 330 Q N 0.450 120.328 119.800 0.130 0.000 2.084 330 Q HA -0.089 4.249 4.340 -0.003 0.000 0.202 330 Q C 1.978 178.126 176.000 0.247 0.000 0.978 330 Q CA 1.547 57.437 55.803 0.146 0.000 0.844 330 Q CB -0.024 28.790 28.738 0.126 0.000 0.898 330 Q HN 0.302 nan 8.270 nan 0.000 0.426 331 A N 0.677 123.674 122.820 0.295 0.000 1.873 331 A HA -0.224 4.094 4.320 -0.003 0.000 0.215 331 A C 1.774 179.510 177.584 0.252 0.000 1.186 331 A CA 1.559 53.828 52.037 0.387 0.000 0.616 331 A CB -0.527 18.484 19.000 0.017 0.000 0.823 331 A HN 0.432 nan 8.150 nan 0.000 0.442 332 E N -0.395 119.874 120.200 0.115 0.000 2.049 332 E HA -0.258 4.091 4.350 -0.003 0.000 0.198 332 E C 2.147 178.807 176.600 0.100 0.000 1.007 332 E CA 1.646 58.090 56.400 0.073 0.000 0.809 332 E CB -0.172 29.563 29.700 0.058 0.000 0.749 332 E HN 0.648 nan 8.360 nan 0.000 0.450 333 K N 0.144 120.625 120.400 0.134 0.000 2.032 333 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 333 K C 2.025 178.732 176.600 0.178 0.000 1.048 333 K CA 1.559 57.923 56.287 0.129 0.000 0.927 333 K CB -0.255 32.325 32.500 0.132 0.000 0.712 333 K HN 0.174 nan 8.250 nan 0.000 0.441 334 W N 1.747 123.084 121.300 0.061 0.000 2.355 334 W HA -0.122 4.537 4.660 -0.003 0.000 0.309 334 W C 1.611 178.141 176.519 0.019 0.000 1.206 334 W CA 1.359 58.754 57.345 0.083 0.000 1.284 334 W CB -0.344 29.233 29.460 0.195 0.000 1.145 334 W HN 0.027 nan 8.180 nan 0.000 0.502 335 I N 0.512 121.090 120.570 0.014 0.000 2.202 335 I HA -0.318 3.850 4.170 -0.003 0.000 0.242 335 I C 2.623 178.571 176.117 -0.282 0.000 1.091 335 I CA 1.755 62.928 61.300 -0.211 0.000 1.368 335 I CB -0.748 37.227 38.000 -0.041 0.000 1.058 335 I HN -0.069 nan 8.210 nan 0.000 0.410 336 K N 0.993 121.315 120.400 -0.130 0.000 2.009 336 K HA -0.244 4.074 4.320 -0.003 0.000 0.210 336 K C 1.716 178.222 176.600 -0.157 0.000 1.049 336 K CA 2.110 58.330 56.287 -0.111 0.000 0.929 336 K CB -0.098 32.378 32.500 -0.041 0.000 0.714 336 K HN 0.195 nan 8.250 nan 0.000 0.440 337 D N 0.562 120.876 120.400 -0.144 0.000 2.158 337 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 337 D C 1.573 177.712 176.300 -0.267 0.000 0.995 337 D CA 1.023 54.934 54.000 -0.147 0.000 0.846 337 D CB -0.288 40.467 40.800 -0.075 0.000 0.941 337 D HN 0.291 nan 8.370 nan 0.000 0.456 338 N N -0.154 118.241 118.700 -0.509 0.000 2.446 338 N HA 0.032 4.770 4.740 -0.003 0.000 0.179 338 N C 1.523 176.678 175.510 -0.593 0.000 1.054 338 N CA 0.180 52.774 53.050 -0.761 0.000 0.905 338 N CB 0.502 37.928 38.487 -1.769 0.000 0.973 338 N HN 0.253 nan 8.380 nan 0.000 0.448 339 L N 0.372 121.337 121.223 -0.429 0.000 2.585 339 L HA 0.155 4.494 4.340 -0.003 0.000 0.226 339 L C 0.905 177.688 176.870 -0.145 0.000 1.113 339 L CA 0.007 54.703 54.840 -0.239 0.000 0.876 339 L CB 0.111 42.077 42.059 -0.156 0.000 1.072 339 L HN -0.078 nan 8.230 nan 0.000 0.468 340 K N 1.171 121.485 120.400 -0.143 0.000 2.436 340 K HA -0.062 4.257 4.320 -0.003 0.000 0.275 340 K C -0.084 176.475 176.600 -0.068 0.000 0.999 340 K CA 0.220 56.455 56.287 -0.086 0.000 0.980 340 K CB 0.387 32.840 32.500 -0.078 0.000 0.919 340 K HN 0.031 nan 8.250 nan 0.000 0.484 341 D N 1.122 121.500 120.400 -0.037 0.000 2.837 341 D HA -0.163 4.475 4.640 -0.003 0.000 0.230 341 D C -0.585 175.711 176.300 -0.006 0.000 1.152 341 D CA 1.747 55.736 54.000 -0.018 0.000 0.736 341 D CB -1.330 39.458 40.800 -0.020 0.000 1.084 341 D HN 0.760 nan 8.370 nan 0.000 0.429 342 T N -3.582 110.969 114.554 -0.006 0.000 2.883 342 T HA 0.477 4.826 4.350 -0.003 0.000 0.301 342 T C 0.443 175.177 174.700 0.057 0.000 1.158 342 T CA -0.594 61.527 62.100 0.034 0.000 1.007 342 T CB 2.292 71.162 68.868 0.004 0.000 1.186 342 T HN -0.164 nan 8.240 nan 0.000 0.499 343 D N 0.524 121.019 120.400 0.158 0.000 2.328 343 D HA 0.062 4.701 4.640 -0.003 0.000 0.226 343 D C 0.730 177.148 176.300 0.196 0.000 1.066 343 D CA -0.462 53.657 54.000 0.199 0.000 0.861 343 D CB -0.314 40.635 40.800 0.248 0.000 0.912 343 D HN 0.399 nan 8.370 nan 0.000 0.521 344 L N 1.755 122.936 121.223 -0.070 0.000 2.534 344 L HA 0.166 4.504 4.340 -0.003 0.000 0.271 344 L C -0.280 176.383 176.870 -0.346 0.000 1.178 344 L CA 0.501 54.915 54.840 -0.709 0.000 0.907 344 L CB -0.010 41.517 42.059 -0.888 0.000 1.164 344 L HN -0.100 nan 8.230 nan 0.000 0.482 345 R N 4.361 124.642 120.500 -0.364 0.000 2.725 345 R HA 0.367 4.705 4.340 -0.003 0.000 0.277 345 R C -1.491 174.619 176.300 -0.316 0.000 0.987 345 R CA -0.727 55.284 56.100 -0.148 0.000 0.901 345 R CB 1.484 31.755 30.300 -0.048 0.000 1.207 345 R HN 0.474 nan 8.270 nan 0.000 0.463 346 Y N 1.186 121.340 120.300 -0.244 0.000 2.361 346 Y HA 0.277 4.825 4.550 -0.005 0.000 0.332 346 Y C -1.180 174.473 175.900 -0.412 0.000 1.101 346 Y CA -1.902 55.926 58.100 -0.454 0.000 1.137 346 Y CB 0.911 39.285 38.460 -0.144 0.000 1.207 346 Y HN 0.403 nan 8.280 nan 0.000 0.463 347 P HA -0.129 nan 4.420 nan 0.000 0.216 347 P C 1.084 178.340 177.300 -0.073 0.000 1.153 347 P CA 1.400 64.362 63.100 -0.230 0.000 0.844 347 P CB 0.471 32.032 31.700 -0.231 0.000 0.787 348 N N -1.373 117.314 118.700 -0.020 0.000 2.446 348 N HA 0.062 4.800 4.740 -0.003 0.000 0.179 348 N C 0.971 176.505 175.510 0.040 0.000 1.054 348 N CA 0.355 53.422 53.050 0.028 0.000 0.905 348 N CB -0.109 38.418 38.487 0.068 0.000 0.973 348 N HN 0.214 nan 8.380 nan 0.000 0.448 349 M N 0.000 119.625 119.600 0.042 0.000 2.572 349 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 349 M CA 0.000 55.325 55.300 0.041 0.000 0.988 349 M CB 0.000 32.626 32.600 0.044 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411