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 3fsl_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFQKVDAYAG DPILTLMERF KEDPRSDKVN LSIGLYYNED GIIPQLQAVA DATA SEQUENCE EAEARLNAQP HGASLYLPME GLNCYRHAIA PLLFGADHPV LKQQRVATIQ DATA SEQUENCE TLGGSGALKV GADFLKRYFP ESXGXXXXVW VSDPTWENHV AIFAGAGFXE DATA SEQUENCE VSTYPWYDEA TNGVRFNDLL ATLKTLQAGS IVLLHPCCHN PTGADLTNDQ DATA SEQUENCE WDAVIEILKA RELIPFLDIA YQGFGAGXME EDAYAIRAIA SAGLPALVSN DATA SEQUENCE SFSKIFSLYG ERVGGLSVMC EDAEAAGRVL GQLKATVRRN YSSPPNFGAQ DATA SEQUENCE VVAAVLNDEA LKASWLKEVE EMRTRILAMR QELVKVLSTE MPERNFDYLL DATA SEQUENCE NQRGMFSYTG LSAAQVDRLR EEFGVYLIAS GRMCVAGLNT ANVQRVAKAF DATA SEQUENCE AAXVM 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.037 176.300 -0.438 0.000 1.140 5 M CA 0.000 55.028 55.300 -0.453 0.000 0.988 5 M CB 0.000 32.104 32.600 -0.827 0.000 1.302 6 F N 0.872 120.823 119.950 0.003 0.000 2.660 6 F HA 0.311 4.838 4.527 0.000 0.000 0.302 6 F C 1.519 177.322 175.800 0.006 0.000 1.103 6 F CA -0.193 57.809 58.000 0.004 0.000 1.340 6 F CB 0.017 39.020 39.000 0.005 0.000 1.048 6 F HN 0.170 nan 8.300 nan 0.000 0.551 7 Q N 1.020 120.886 119.800 0.110 0.000 2.217 7 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 7 Q C 1.612 177.655 176.000 0.072 0.000 0.988 7 Q CA 1.580 57.428 55.803 0.075 0.000 0.878 7 Q CB -0.172 28.585 28.738 0.032 0.000 0.909 7 Q HN 0.353 nan 8.270 nan 0.000 0.424 8 K N -0.486 119.959 120.400 0.075 0.000 2.404 8 K HA 0.119 4.439 4.320 0.000 0.000 0.194 8 K C -0.435 176.209 176.600 0.074 0.000 1.023 8 K CA -0.074 56.250 56.287 0.061 0.000 1.094 8 K CB 0.748 33.275 32.500 0.044 0.000 0.841 8 K HN -0.044 nan 8.250 nan 0.000 0.523 9 V N 5.033 125.010 119.914 0.105 0.000 2.359 9 V HA -0.063 4.057 4.120 0.000 0.000 0.248 9 V C 0.132 176.262 176.094 0.060 0.000 1.091 9 V CA -0.403 61.948 62.300 0.085 0.000 1.103 9 V CB -0.868 31.012 31.823 0.095 0.000 1.176 9 V HN 0.334 nan 8.190 nan 0.000 0.488 10 D N 4.058 124.489 120.400 0.052 0.000 2.478 10 D HA 0.117 4.757 4.640 0.000 0.000 0.234 10 D C 0.392 176.729 176.300 0.062 0.000 1.154 10 D CA -0.152 53.879 54.000 0.051 0.000 0.874 10 D CB 1.362 42.191 40.800 0.049 0.000 1.198 10 D HN 0.507 nan 8.370 nan 0.000 0.455 11 A N 1.790 124.646 122.820 0.059 0.000 2.477 11 A HA 0.137 4.457 4.320 0.000 0.000 0.246 11 A C -0.503 177.153 177.584 0.120 0.000 1.078 11 A CA -0.469 51.611 52.037 0.072 0.000 0.770 11 A CB -0.139 18.886 19.000 0.041 0.000 1.011 11 A HN 0.577 nan 8.150 nan 0.000 0.494 12 Y N 3.238 123.532 120.300 -0.009 0.000 2.436 12 Y HA 0.396 4.946 4.550 -0.000 0.000 0.343 12 Y C 1.151 177.047 175.900 -0.006 0.000 1.008 12 Y CA -0.755 57.339 58.100 -0.010 0.000 1.241 12 Y CB 0.529 38.979 38.460 -0.016 0.000 1.153 12 Y HN 0.819 nan 8.280 nan 0.000 0.521 13 A N 4.788 127.464 122.820 -0.239 0.000 1.927 13 A HA 0.206 4.526 4.320 0.000 0.000 0.220 13 A C 1.336 178.594 177.584 -0.543 0.000 1.185 13 A CA 1.832 53.681 52.037 -0.314 0.000 0.639 13 A CB -1.275 17.608 19.000 -0.195 0.000 0.820 13 A HN 1.800 nan 8.150 nan 0.000 0.451 14 G N -2.051 106.014 108.800 -1.224 0.000 2.355 14 G HA2 0.191 4.151 3.960 0.000 0.000 0.619 14 G HA3 0.191 4.151 3.960 0.000 0.000 0.619 14 G C -1.263 173.275 174.900 -0.604 0.000 1.337 14 G CA -0.094 44.408 45.100 -0.997 0.000 0.993 14 G HN 0.345 nan 8.290 nan 0.000 0.599 15 D N 1.177 121.466 120.400 -0.185 0.000 2.339 15 D HA 0.312 4.952 4.640 0.000 0.000 0.256 15 D C -0.658 175.619 176.300 -0.038 0.000 1.214 15 D CA -1.291 52.702 54.000 -0.012 0.000 0.877 15 D CB 1.694 42.539 40.800 0.074 0.000 1.111 15 D HN 0.047 nan 8.370 nan 0.000 0.478 16 P HA -0.076 nan 4.420 nan 0.000 0.217 16 P C 1.868 179.180 177.300 0.020 0.000 1.151 16 P CA 0.600 63.691 63.100 -0.015 0.000 0.828 16 P CB 0.580 32.273 31.700 -0.011 0.000 0.788 17 I N -0.647 119.945 120.570 0.036 0.000 2.202 17 I HA -0.209 3.961 4.170 0.000 0.000 0.242 17 I C 2.583 178.733 176.117 0.055 0.000 1.091 17 I CA 1.175 62.510 61.300 0.059 0.000 1.368 17 I CB -0.632 37.416 38.000 0.079 0.000 1.058 17 I HN -0.172 nan 8.210 nan 0.000 0.410 18 L N -0.064 121.188 121.223 0.048 0.000 2.042 18 L HA -0.233 4.107 4.340 0.000 0.000 0.210 18 L C 2.622 179.515 176.870 0.039 0.000 1.076 18 L CA 1.565 56.431 54.840 0.043 0.000 0.749 18 L CB -1.048 41.038 42.059 0.044 0.000 0.893 18 L HN 0.274 nan 8.230 nan 0.000 0.432 19 T N 0.321 114.890 114.554 0.025 0.000 2.652 19 T HA -0.234 4.116 4.350 0.000 0.000 0.267 19 T C 1.853 176.592 174.700 0.064 0.000 1.039 19 T CA 1.590 63.705 62.100 0.026 0.000 1.153 19 T CB -0.353 68.512 68.868 -0.004 0.000 0.863 19 T HN 0.137 nan 8.240 nan 0.000 0.428 20 L N 0.482 121.754 121.223 0.082 0.000 2.043 20 L HA -0.083 4.257 4.340 0.000 0.000 0.212 20 L C 2.239 179.202 176.870 0.156 0.000 1.075 20 L CA 1.815 56.742 54.840 0.144 0.000 0.752 20 L CB -0.638 41.514 42.059 0.155 0.000 0.891 20 L HN 0.146 nan 8.230 nan 0.000 0.432 21 M N -0.811 118.841 119.600 0.087 0.000 2.175 21 M HA -0.152 4.328 4.480 0.000 0.000 0.264 21 M C 2.143 178.512 176.300 0.115 0.000 1.063 21 M CA 1.357 56.696 55.300 0.065 0.000 1.119 21 M CB -0.664 31.945 32.600 0.015 0.000 1.377 21 M HN 0.235 nan 8.290 nan 0.000 0.415 22 E N -0.269 119.983 120.200 0.088 0.000 2.160 22 E HA -0.147 4.203 4.350 0.000 0.000 0.195 22 E C 2.056 178.712 176.600 0.094 0.000 0.991 22 E CA 1.379 57.825 56.400 0.076 0.000 0.810 22 E CB -0.028 29.702 29.700 0.051 0.000 0.742 22 E HN 0.418 nan 8.360 nan 0.000 0.466 23 R N -1.525 119.054 120.500 0.132 0.000 2.161 23 R HA 0.024 4.364 4.340 0.000 0.000 0.213 23 R C 1.991 178.413 176.300 0.203 0.000 1.055 23 R CA 0.698 56.894 56.100 0.159 0.000 0.996 23 R CB -0.195 30.213 30.300 0.180 0.000 0.901 23 R HN 0.200 nan 8.270 nan 0.000 0.456 24 F N 1.751 121.696 119.950 -0.009 0.000 2.128 24 F HA -0.104 4.423 4.527 0.000 0.000 0.295 24 F C 1.848 177.571 175.800 -0.129 0.000 1.100 24 F CA 1.480 59.337 58.000 -0.237 0.000 1.260 24 F CB 0.129 38.821 39.000 -0.513 0.000 1.009 24 F HN -0.273 nan 8.300 nan 0.000 0.476 25 K N 0.465 120.900 120.400 0.059 0.000 2.032 25 K HA -0.149 4.171 4.320 0.000 0.000 0.209 25 K C 1.809 178.369 176.600 -0.067 0.000 1.048 25 K CA 1.570 57.847 56.287 -0.016 0.000 0.927 25 K CB -0.314 32.219 32.500 0.055 0.000 0.712 25 K HN 0.137 nan 8.250 nan 0.000 0.441 26 E N 1.030 121.217 120.200 -0.021 0.000 2.511 26 E HA -0.076 4.274 4.350 0.000 0.000 0.196 26 E C -0.388 176.193 176.600 -0.032 0.000 1.066 26 E CA 0.331 56.721 56.400 -0.017 0.000 0.871 26 E CB -0.191 29.517 29.700 0.013 0.000 0.863 26 E HN 0.219 nan 8.360 nan 0.000 0.520 27 D N 1.430 121.788 120.400 -0.071 0.000 2.336 27 D HA 0.020 4.660 4.640 0.000 0.000 0.249 27 D C -1.385 174.854 176.300 -0.102 0.000 1.213 27 D CA -2.065 51.895 54.000 -0.066 0.000 0.870 27 D CB 1.334 42.105 40.800 -0.049 0.000 1.076 27 D HN -0.078 nan 8.370 nan 0.000 0.483 28 P HA -0.146 nan 4.420 nan 0.000 0.219 28 P C 0.665 177.926 177.300 -0.064 0.000 1.146 28 P CA 0.297 63.363 63.100 -0.056 0.000 0.808 28 P CB 0.311 31.989 31.700 -0.036 0.000 0.779 29 R N 1.200 121.663 120.500 -0.061 0.000 2.566 29 R HA 0.019 4.359 4.340 0.000 0.000 0.273 29 R C 1.036 177.280 176.300 -0.094 0.000 0.981 29 R CA 1.123 57.188 56.100 -0.058 0.000 1.091 29 R CB 0.185 30.466 30.300 -0.032 0.000 0.924 29 R HN 0.195 nan 8.270 nan 0.000 0.411 30 S N 0.381 116.039 115.700 -0.069 0.000 2.701 30 S HA 0.030 4.500 4.470 0.000 0.000 0.242 30 S C 0.471 175.039 174.600 -0.052 0.000 1.025 30 S CA -0.406 57.747 58.200 -0.078 0.000 1.016 30 S CB 0.616 63.780 63.200 -0.060 0.000 0.977 30 S HN 0.648 nan 8.310 nan 0.000 0.546 31 D N 2.932 123.316 120.400 -0.027 0.000 2.349 31 D HA 0.107 4.747 4.640 0.000 0.000 0.214 31 D C 0.163 176.485 176.300 0.036 0.000 1.063 31 D CA -0.097 53.904 54.000 0.001 0.000 0.847 31 D CB 0.013 40.821 40.800 0.012 0.000 0.933 31 D HN 0.492 nan 8.370 nan 0.000 0.513 32 K N -0.017 120.409 120.400 0.042 0.000 2.538 32 K HA -0.128 4.192 4.320 0.000 0.000 0.264 32 K C -0.417 176.308 176.600 0.208 0.000 1.010 32 K CA 0.330 56.713 56.287 0.159 0.000 1.107 32 K CB 0.044 32.520 32.500 -0.039 0.000 0.780 32 K HN -0.149 nan 8.250 nan 0.000 0.466 33 V N 2.385 122.462 119.914 0.271 0.000 2.459 33 V HA 0.107 4.227 4.120 0.000 0.000 0.295 33 V C -0.071 176.145 176.094 0.203 0.000 1.029 33 V CA -0.990 61.406 62.300 0.160 0.000 0.874 33 V CB 1.433 33.303 31.823 0.079 0.000 0.985 33 V HN 0.797 nan 8.190 nan 0.000 0.438 34 N N 4.662 123.348 118.700 -0.023 0.000 2.485 34 N HA 0.385 5.125 4.740 0.000 0.000 0.243 34 N C -0.120 175.315 175.510 -0.125 0.000 0.987 34 N CA -0.296 52.606 53.050 -0.247 0.000 0.940 34 N CB 0.981 39.053 38.487 -0.692 0.000 1.122 34 N HN 0.672 nan 8.380 nan 0.000 0.509 35 L N 1.990 123.226 121.223 0.021 0.000 2.910 35 L HA 0.174 4.514 4.340 0.000 0.000 0.252 35 L C 1.379 178.328 176.870 0.132 0.000 1.195 35 L CA -0.058 54.828 54.840 0.077 0.000 1.003 35 L CB 0.084 42.214 42.059 0.118 0.000 1.328 35 L HN 0.462 nan 8.230 nan 0.000 0.540 36 S N -0.786 114.968 115.700 0.090 0.000 2.499 36 S HA 0.146 4.616 4.470 0.000 0.000 0.225 36 S C 0.584 175.276 174.600 0.153 0.000 1.050 36 S CA -0.153 58.125 58.200 0.130 0.000 0.928 36 S CB 0.202 63.480 63.200 0.130 0.000 0.803 36 S HN 0.169 nan 8.310 nan 0.000 0.506 37 I N 2.928 123.566 120.570 0.114 0.000 2.365 37 I HA 0.540 4.710 4.170 0.000 0.000 0.291 37 I C 0.796 177.058 176.117 0.241 0.000 1.004 37 I CA -0.296 61.092 61.300 0.147 0.000 1.311 37 I CB 1.044 39.079 38.000 0.058 0.000 1.401 37 I HN 0.241 nan 8.210 nan 0.000 0.491 38 G N 8.262 117.271 108.800 0.348 0.000 3.102 38 G HA2 0.351 4.311 3.960 0.000 0.000 0.264 38 G HA3 0.351 4.311 3.960 0.000 0.000 0.264 38 G C -0.249 174.794 174.900 0.238 0.000 0.788 38 G CA -0.238 45.135 45.100 0.454 0.000 2.029 38 G HN 0.472 nan 8.290 nan 0.000 0.608 39 L N -0.263 120.989 121.223 0.048 0.000 2.322 39 L HA 0.458 4.798 4.340 0.000 0.000 0.269 39 L C -0.482 176.335 176.870 -0.088 0.000 1.012 39 L CA -1.619 53.160 54.840 -0.102 0.000 0.815 39 L CB 1.814 43.555 42.059 -0.531 0.000 1.295 39 L HN 0.244 nan 8.230 nan 0.000 0.438 40 Y N 1.111 121.428 120.300 0.027 0.000 2.404 40 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 40 Y C -1.105 174.727 175.900 -0.114 0.000 0.995 40 Y CA -0.283 57.833 58.100 0.026 0.000 1.201 40 Y CB 0.219 38.793 38.460 0.191 0.000 1.151 40 Y HN 0.240 nan 8.280 nan 0.000 0.517 41 Y N 5.128 124.970 120.300 -0.763 0.000 2.420 41 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 41 Y C 0.348 175.743 175.900 -0.842 0.000 1.094 41 Y CA -1.016 56.761 58.100 -0.540 0.000 1.126 41 Y CB 0.980 39.254 38.460 -0.310 0.000 1.217 41 Y HN 0.746 nan 8.280 nan 0.000 0.462 42 N N 0.021 118.636 118.700 -0.142 0.000 2.443 42 N HA 0.044 4.784 4.740 0.000 0.000 0.294 42 N C 0.930 176.417 175.510 -0.038 0.000 1.289 42 N CA -0.302 52.729 53.050 -0.033 0.000 0.966 42 N CB 0.120 38.699 38.487 0.154 0.000 1.122 42 N HN 0.610 nan 8.380 nan 0.000 0.569 43 E N -1.029 119.173 120.200 0.002 0.000 2.204 43 E HA -0.150 4.200 4.350 0.000 0.000 0.195 43 E C 0.003 176.590 176.600 -0.022 0.000 0.990 43 E CA 1.369 57.759 56.400 -0.017 0.000 0.821 43 E CB -0.430 29.268 29.700 -0.002 0.000 0.750 43 E HN 0.552 nan 8.360 nan 0.000 0.477 44 D N -1.108 119.291 120.400 -0.001 0.000 2.328 44 D HA 0.157 4.797 4.640 0.000 0.000 0.221 44 D C 0.852 177.145 176.300 -0.012 0.000 1.072 44 D CA 0.744 54.743 54.000 -0.002 0.000 0.850 44 D CB 0.345 41.155 40.800 0.017 0.000 0.922 44 D HN 0.313 nan 8.370 nan 0.000 0.516 45 G N 1.903 110.686 108.800 -0.028 0.000 2.143 45 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 45 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 45 G C 0.423 175.379 174.900 0.093 0.000 0.991 45 G CA 0.472 45.525 45.100 -0.078 0.000 0.689 45 G HN 0.495 nan 8.290 nan 0.000 0.522 46 I N -1.871 118.791 120.570 0.153 0.000 2.607 46 I HA 0.768 4.938 4.170 0.000 0.000 0.305 46 I C 0.462 176.704 176.117 0.208 0.000 0.995 46 I CA -1.703 59.720 61.300 0.204 0.000 1.148 46 I CB 1.451 39.524 38.000 0.122 0.000 1.323 46 I HN -0.058 nan 8.210 nan 0.000 0.461 47 I N 5.745 126.404 120.570 0.149 0.000 2.436 47 I HA 0.238 4.408 4.170 0.000 0.000 0.289 47 I C -1.913 174.316 176.117 0.187 0.000 1.083 47 I CA -1.496 59.873 61.300 0.115 0.000 1.372 47 I CB 0.424 38.440 38.000 0.026 0.000 1.408 47 I HN 0.463 nan 8.210 nan 0.000 0.516 48 P HA 0.115 nan 4.420 nan 0.000 0.284 48 P C -1.051 176.360 177.300 0.185 0.000 1.253 48 P CA -0.664 62.555 63.100 0.198 0.000 0.800 48 P CB 1.059 32.887 31.700 0.212 0.000 0.961 49 Q N 2.789 122.678 119.800 0.148 0.000 2.323 49 Q HA 0.213 4.553 4.340 0.000 0.000 0.257 49 Q C -0.315 175.756 176.000 0.119 0.000 1.022 49 Q CA -0.088 55.798 55.803 0.139 0.000 0.919 49 Q CB -0.339 28.472 28.738 0.121 0.000 1.220 49 Q HN 0.362 nan 8.270 nan 0.000 0.427 50 L N 4.368 125.664 121.223 0.121 0.000 2.514 50 L HA -0.086 4.254 4.340 0.000 0.000 0.280 50 L C 1.512 178.436 176.870 0.090 0.000 1.223 50 L CA -0.235 54.662 54.840 0.096 0.000 0.864 50 L CB 0.290 42.413 42.059 0.106 0.000 1.118 50 L HN 0.768 nan 8.230 nan 0.000 0.494 51 Q N 2.855 122.696 119.800 0.068 0.000 2.096 51 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 51 Q C 2.108 178.150 176.000 0.070 0.000 0.993 51 Q CA 2.208 58.047 55.803 0.060 0.000 0.862 51 Q CB -0.308 28.456 28.738 0.043 0.000 0.915 51 Q HN 0.905 nan 8.270 nan 0.000 0.416 52 A N 0.471 123.345 122.820 0.091 0.000 1.898 52 A HA -0.094 4.226 4.320 0.000 0.000 0.216 52 A C 2.507 180.145 177.584 0.090 0.000 1.181 52 A CA 1.400 53.496 52.037 0.099 0.000 0.620 52 A CB -0.655 18.438 19.000 0.156 0.000 0.819 52 A HN 0.201 nan 8.150 nan 0.000 0.442 53 V N 0.086 120.072 119.914 0.120 0.000 2.287 53 V HA -0.300 3.820 4.120 0.000 0.000 0.248 53 V C 3.083 179.219 176.094 0.070 0.000 1.053 53 V CA 2.038 64.401 62.300 0.106 0.000 1.027 53 V CB -1.372 30.547 31.823 0.159 0.000 0.646 53 V HN 0.623 nan 8.190 nan 0.000 0.447 54 A N 0.043 122.910 122.820 0.078 0.000 1.892 54 A HA -0.327 3.993 4.320 0.000 0.000 0.218 54 A C 2.211 179.823 177.584 0.046 0.000 1.188 54 A CA 2.456 54.533 52.037 0.067 0.000 0.631 54 A CB -0.576 18.463 19.000 0.065 0.000 0.822 54 A HN 0.615 nan 8.150 nan 0.000 0.447 55 E N 0.063 120.287 120.200 0.039 0.000 2.047 55 E HA -0.018 4.332 4.350 0.000 0.000 0.191 55 E C 2.055 178.660 176.600 0.008 0.000 0.987 55 E CA 1.702 58.117 56.400 0.024 0.000 0.799 55 E CB -0.579 29.136 29.700 0.025 0.000 0.752 55 E HN 0.449 nan 8.360 nan 0.000 0.449 56 A N 0.795 123.615 122.820 0.000 0.000 1.892 56 A HA -0.287 4.033 4.320 0.000 0.000 0.218 56 A C 2.228 179.789 177.584 -0.040 0.000 1.188 56 A CA 2.014 54.032 52.037 -0.032 0.000 0.631 56 A CB -0.883 18.081 19.000 -0.060 0.000 0.822 56 A HN 0.442 nan 8.150 nan 0.000 0.447 57 E N -0.708 119.479 120.200 -0.021 0.000 2.097 57 E HA -0.179 4.171 4.350 0.000 0.000 0.196 57 E C 2.228 178.844 176.600 0.026 0.000 1.000 57 E CA 1.109 57.515 56.400 0.010 0.000 0.804 57 E CB -0.228 29.518 29.700 0.078 0.000 0.740 57 E HN 0.627 nan 8.360 nan 0.000 0.454 58 A N 0.761 123.592 122.820 0.017 0.000 1.929 58 A HA -0.130 4.190 4.320 0.000 0.000 0.216 58 A C 2.007 179.577 177.584 -0.022 0.000 1.176 58 A CA 1.032 53.072 52.037 0.005 0.000 0.628 58 A CB -0.268 18.739 19.000 0.010 0.000 0.816 58 A HN 0.097 nan 8.150 nan 0.000 0.444 59 R N -0.436 120.049 120.500 -0.025 0.000 2.083 59 R HA -0.066 4.274 4.340 0.000 0.000 0.237 59 R C 2.032 178.296 176.300 -0.061 0.000 1.137 59 R CA 1.535 57.613 56.100 -0.038 0.000 0.951 59 R CB -0.562 29.718 30.300 -0.032 0.000 0.851 59 R HN 0.486 nan 8.270 nan 0.000 0.434 60 L N 0.700 121.887 121.223 -0.060 0.000 2.046 60 L HA -0.201 4.139 4.340 0.000 0.000 0.208 60 L C 2.324 179.084 176.870 -0.183 0.000 1.077 60 L CA 1.113 55.908 54.840 -0.075 0.000 0.747 60 L CB -0.481 41.558 42.059 -0.034 0.000 0.896 60 L HN 0.331 nan 8.230 nan 0.000 0.432 61 N N -0.115 118.507 118.700 -0.130 0.000 2.494 61 N HA -0.062 4.678 4.740 0.000 0.000 0.182 61 N C 1.386 176.759 175.510 -0.228 0.000 1.076 61 N CA 0.965 53.901 53.050 -0.190 0.000 0.908 61 N CB 0.404 38.872 38.487 -0.032 0.000 0.967 61 N HN 0.286 nan 8.380 nan 0.000 0.449 62 A N 0.401 123.124 122.820 -0.161 0.000 2.303 62 A HA 0.047 4.367 4.320 0.000 0.000 0.217 62 A C 0.786 178.299 177.584 -0.119 0.000 1.205 62 A CA -0.252 51.716 52.037 -0.115 0.000 0.875 62 A CB 0.042 19.005 19.000 -0.061 0.000 0.910 62 A HN 0.498 nan 8.150 nan 0.000 0.501 63 Q N 0.308 120.012 119.800 -0.159 0.000 2.260 63 Q HA 0.521 4.861 4.340 0.000 0.000 0.238 63 Q C -2.723 173.240 176.000 -0.062 0.000 0.948 63 Q CA -1.999 53.749 55.803 -0.091 0.000 0.895 63 Q CB 0.022 28.727 28.738 -0.055 0.000 1.218 63 Q HN -0.009 nan 8.270 nan 0.000 0.470 64 P HA -0.055 nan 4.420 nan 0.000 0.262 64 P C -1.461 175.929 177.300 0.150 0.000 1.182 64 P CA 0.585 63.723 63.100 0.064 0.000 0.761 64 P CB 0.216 31.938 31.700 0.038 0.000 0.795 65 H N 1.859 120.929 119.070 0.001 0.000 3.240 65 H HA 0.388 4.944 4.556 0.000 0.000 0.326 65 H C 0.024 175.351 175.328 -0.001 0.000 1.015 65 H CA -0.626 55.424 56.048 0.003 0.000 1.504 65 H CB 1.164 30.931 29.762 0.008 0.000 1.754 65 H HN 0.567 nan 8.280 nan 0.000 0.505 66 G N 1.871 110.629 108.800 -0.070 0.000 2.671 66 G HA2 0.554 4.514 3.960 0.000 0.000 0.275 66 G HA3 0.554 4.514 3.960 0.000 0.000 0.275 66 G C -0.244 174.545 174.900 -0.185 0.000 1.368 66 G CA -0.138 44.903 45.100 -0.099 0.000 1.044 66 G HN 0.657 nan 8.290 nan 0.000 0.543 67 A N -0.587 122.155 122.820 -0.129 0.000 2.492 67 A HA 0.422 4.742 4.320 0.000 0.000 0.236 67 A C 0.996 178.490 177.584 -0.151 0.000 1.078 67 A CA 0.493 52.447 52.037 -0.138 0.000 0.773 67 A CB 0.066 19.002 19.000 -0.108 0.000 1.023 67 A HN 0.956 nan 8.150 nan 0.000 0.504 68 S N 1.458 117.068 115.700 -0.150 0.000 2.494 68 S HA 0.388 4.858 4.470 0.000 0.000 0.312 68 S C 0.087 174.594 174.600 -0.156 0.000 1.121 68 S CA -0.412 57.711 58.200 -0.129 0.000 1.068 68 S CB -1.255 61.884 63.200 -0.102 0.000 1.141 68 S HN 0.442 nan 8.310 nan 0.000 0.527 69 L N 4.223 125.367 121.223 -0.131 0.000 2.456 69 L HA 0.394 4.734 4.340 0.000 0.000 0.257 69 L C 0.166 176.973 176.870 -0.105 0.000 1.162 69 L CA -1.010 53.738 54.840 -0.153 0.000 0.808 69 L CB 0.315 42.334 42.059 -0.068 0.000 1.136 69 L HN 0.543 nan 8.230 nan 0.000 0.466 70 Y N 1.190 121.486 120.300 -0.007 0.000 2.712 70 Y HA 0.021 4.571 4.550 0.000 0.000 0.333 70 Y C 0.552 176.451 175.900 -0.003 0.000 1.225 70 Y CA -0.279 57.820 58.100 -0.001 0.000 1.499 70 Y CB 0.336 38.796 38.460 0.001 0.000 1.288 70 Y HN 0.311 nan 8.280 nan 0.000 0.575 71 L N 5.814 127.154 121.223 0.195 0.000 2.439 71 L HA 0.302 4.642 4.340 0.000 0.000 0.261 71 L C -1.946 174.974 176.870 0.084 0.000 1.153 71 L CA -2.167 52.734 54.840 0.102 0.000 0.808 71 L CB 0.293 42.388 42.059 0.060 0.000 1.126 71 L HN 0.430 nan 8.230 nan 0.000 0.460 72 P HA -0.007 nan 4.420 nan 0.000 0.269 72 P C 0.700 178.009 177.300 0.016 0.000 1.205 72 P CA 0.163 63.276 63.100 0.022 0.000 0.780 72 P CB 0.417 32.132 31.700 0.024 0.000 0.858 73 M N 1.084 120.673 119.600 -0.018 0.000 2.143 73 M HA -0.210 4.270 4.480 0.000 0.000 0.258 73 M C 1.637 177.940 176.300 0.005 0.000 1.071 73 M CA 1.831 57.111 55.300 -0.034 0.000 1.088 73 M CB -0.618 31.937 32.600 -0.075 0.000 1.360 73 M HN 0.483 nan 8.290 nan 0.000 0.404 74 E N 0.651 120.861 120.200 0.016 0.000 2.502 74 E HA 0.208 4.558 4.350 0.000 0.000 0.194 74 E C 0.969 177.605 176.600 0.059 0.000 1.062 74 E CA 0.890 57.311 56.400 0.035 0.000 0.867 74 E CB -0.149 29.567 29.700 0.027 0.000 0.888 74 E HN 0.484 nan 8.360 nan 0.000 0.510 75 G N 1.164 109.993 108.800 0.048 0.000 2.627 75 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 75 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 75 G C -0.857 174.064 174.900 0.035 0.000 1.331 75 G CA -0.327 44.787 45.100 0.024 0.000 0.891 75 G HN 0.307 nan 8.290 nan 0.000 0.539 76 L N 0.939 122.166 121.223 0.006 0.000 2.410 76 L HA 0.490 4.830 4.340 0.000 0.000 0.273 76 L C 1.571 178.507 176.870 0.110 0.000 1.152 76 L CA 0.836 55.697 54.840 0.035 0.000 0.855 76 L CB 0.819 42.876 42.059 -0.005 0.000 1.129 76 L HN 0.812 nan 8.230 nan 0.000 0.463 77 N N 2.751 121.495 118.700 0.073 0.000 2.018 77 N HA -0.232 4.508 4.740 0.000 0.000 0.196 77 N C 1.766 177.333 175.510 0.096 0.000 1.043 77 N CA 2.508 55.602 53.050 0.073 0.000 0.856 77 N CB -0.219 38.253 38.487 -0.025 0.000 1.042 77 N HN 0.897 nan 8.380 nan 0.000 0.423 78 C N -1.189 118.133 119.300 0.037 0.000 2.448 78 C HA 0.076 4.536 4.460 0.000 0.000 0.280 78 C C 2.482 177.515 174.990 0.073 0.000 1.398 78 C CA -0.024 59.009 59.018 0.025 0.000 1.774 78 C CB -1.978 25.748 27.740 -0.023 0.000 1.888 78 C HN 0.500 nan 8.230 nan 0.000 0.519 79 Y N 2.404 122.687 120.300 -0.029 0.000 2.109 79 Y HA -0.068 4.482 4.550 0.000 0.000 0.285 79 Y C 2.882 178.798 175.900 0.026 0.000 1.131 79 Y CA 1.885 59.958 58.100 -0.046 0.000 1.121 79 Y CB -0.445 37.977 38.460 -0.064 0.000 0.987 79 Y HN 0.114 nan 8.280 nan 0.000 0.495 80 R N -0.848 119.830 120.500 0.296 0.000 2.113 80 R HA -0.261 4.079 4.340 0.000 0.000 0.244 80 R C 1.915 178.257 176.300 0.069 0.000 1.142 80 R CA 2.122 58.332 56.100 0.183 0.000 0.953 80 R CB -0.888 29.543 30.300 0.219 0.000 0.860 80 R HN 0.493 nan 8.270 nan 0.000 0.438 81 H N -0.377 118.690 119.070 -0.006 0.000 2.524 81 H HA 0.080 4.636 4.556 0.000 0.000 0.282 81 H C 1.763 177.067 175.328 -0.040 0.000 1.016 81 H CA 1.055 57.093 56.048 -0.016 0.000 1.270 81 H CB 0.013 29.770 29.762 -0.009 0.000 1.394 81 H HN 0.317 nan 8.280 nan 0.000 0.568 82 A N 0.017 122.841 122.820 0.008 0.000 2.067 82 A HA 0.002 4.322 4.320 0.000 0.000 0.217 82 A C 2.149 179.688 177.584 -0.074 0.000 1.156 82 A CA 0.681 52.676 52.037 -0.070 0.000 0.683 82 A CB -0.329 18.561 19.000 -0.182 0.000 0.808 82 A HN 0.352 nan 8.150 nan 0.000 0.455 83 I N -0.690 119.827 120.570 -0.088 0.000 2.406 83 I HA -0.147 4.023 4.170 0.000 0.000 0.249 83 I C 2.909 179.024 176.117 -0.004 0.000 1.122 83 I CA 0.773 62.038 61.300 -0.057 0.000 1.431 83 I CB -0.243 37.701 38.000 -0.093 0.000 1.087 83 I HN 0.335 nan 8.210 nan 0.000 0.424 84 A N 1.814 124.659 122.820 0.041 0.000 1.858 84 A HA -0.116 4.204 4.320 0.000 0.000 0.216 84 A C -0.041 177.665 177.584 0.204 0.000 1.190 84 A CA 1.739 53.892 52.037 0.193 0.000 0.617 84 A CB -2.013 17.053 19.000 0.110 0.000 0.827 84 A HN 0.246 nan 8.150 nan 0.000 0.443 85 P HA -0.151 nan 4.420 nan 0.000 0.216 85 P C 1.681 179.029 177.300 0.081 0.000 1.150 85 P CA 0.988 64.150 63.100 0.103 0.000 0.837 85 P CB -0.138 31.604 31.700 0.070 0.000 0.786 86 L N -1.025 120.231 121.223 0.055 0.000 2.017 86 L HA -0.141 4.199 4.340 0.000 0.000 0.208 86 L C 2.288 179.139 176.870 -0.032 0.000 1.073 86 L CA 1.853 56.728 54.840 0.058 0.000 0.745 86 L CB -1.208 40.914 42.059 0.105 0.000 0.894 86 L HN -0.147 nan 8.230 nan 0.000 0.432 87 L N -1.937 119.189 121.223 -0.161 0.000 2.109 87 L HA -0.119 4.221 4.340 0.000 0.000 0.207 87 L C 1.847 178.369 176.870 -0.581 0.000 1.086 87 L CA 1.078 55.644 54.840 -0.457 0.000 0.760 87 L CB -0.356 41.228 42.059 -0.792 0.000 0.910 87 L HN 0.224 nan 8.230 nan 0.000 0.437 88 F N -0.401 119.486 119.950 -0.105 0.000 2.704 88 F HA 0.391 4.918 4.527 0.000 0.000 0.304 88 F C 1.325 177.099 175.800 -0.042 0.000 1.094 88 F CA 0.123 58.023 58.000 -0.166 0.000 1.275 88 F CB -0.036 38.802 39.000 -0.270 0.000 1.073 88 F HN 0.060 nan 8.300 nan 0.000 0.586 89 G N 0.729 109.605 108.800 0.127 0.000 2.728 89 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 89 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 89 G C 0.762 175.749 174.900 0.145 0.000 1.337 89 G CA -0.473 44.703 45.100 0.127 0.000 0.861 89 G HN 0.481 nan 8.290 nan 0.000 0.597 90 A N 0.405 123.288 122.820 0.105 0.000 1.972 90 A HA 0.082 4.402 4.320 0.000 0.000 0.219 90 A C 1.854 179.489 177.584 0.085 0.000 1.169 90 A CA 2.321 54.411 52.037 0.087 0.000 0.635 90 A CB -0.120 18.919 19.000 0.065 0.000 0.810 90 A HN 0.691 nan 8.150 nan 0.000 0.446 91 D N -1.157 119.296 120.400 0.089 0.000 2.340 91 D HA 0.018 4.658 4.640 0.000 0.000 0.220 91 D C 0.327 176.665 176.300 0.063 0.000 1.039 91 D CA 0.034 54.071 54.000 0.061 0.000 0.866 91 D CB -0.326 40.497 40.800 0.039 0.000 0.913 91 D HN 0.511 nan 8.370 nan 0.000 0.523 92 H N 1.296 120.380 119.070 0.023 0.000 2.964 92 H HA 0.008 4.564 4.556 0.000 0.000 0.328 92 H C -1.521 173.786 175.328 -0.036 0.000 1.030 92 H CA -0.933 55.119 56.048 0.006 0.000 1.445 92 H CB 1.692 31.479 29.762 0.041 0.000 1.449 92 H HN -0.165 nan 8.280 nan 0.000 0.581 93 P HA -0.183 nan 4.420 nan 0.000 0.218 93 P C 1.621 178.931 177.300 0.017 0.000 1.148 93 P CA 0.665 63.695 63.100 -0.117 0.000 0.822 93 P CB 0.236 31.809 31.700 -0.213 0.000 0.784 94 V N -0.855 119.206 119.914 0.246 0.000 2.982 94 V HA -0.188 3.932 4.120 0.000 0.000 0.265 94 V C 1.800 177.820 176.094 -0.123 0.000 1.122 94 V CA 1.510 63.819 62.300 0.016 0.000 1.143 94 V CB -0.924 30.789 31.823 -0.184 0.000 0.726 94 V HN 0.067 nan 8.190 nan 0.000 0.507 95 L N -1.106 120.084 121.223 -0.055 0.000 2.202 95 L HA 0.004 4.344 4.340 0.000 0.000 0.205 95 L C 2.522 179.356 176.870 -0.059 0.000 1.083 95 L CA 0.949 55.735 54.840 -0.090 0.000 0.790 95 L CB -0.504 41.535 42.059 -0.033 0.000 0.942 95 L HN 0.200 nan 8.230 nan 0.000 0.452 96 K N 0.229 120.609 120.400 -0.034 0.000 2.160 96 K HA -0.258 4.062 4.320 0.000 0.000 0.206 96 K C 1.912 178.488 176.600 -0.041 0.000 1.047 96 K CA 1.504 57.773 56.287 -0.031 0.000 0.930 96 K CB -0.079 32.405 32.500 -0.028 0.000 0.720 96 K HN 0.302 nan 8.250 nan 0.000 0.450 97 Q N 0.269 120.036 119.800 -0.055 0.000 2.451 97 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 97 Q C -0.375 175.584 176.000 -0.069 0.000 0.947 97 Q CA 0.159 55.927 55.803 -0.059 0.000 0.937 97 Q CB 0.386 29.087 28.738 -0.062 0.000 1.025 97 Q HN 0.164 nan 8.270 nan 0.000 0.511 98 Q N -0.143 119.607 119.800 -0.084 0.000 2.453 98 Q HA -0.258 4.082 4.340 0.000 0.000 0.294 98 Q C -0.038 175.901 176.000 -0.101 0.000 1.295 98 Q CA 0.927 56.676 55.803 -0.090 0.000 0.853 98 Q CB -1.321 27.382 28.738 -0.059 0.000 1.193 98 Q HN 0.503 nan 8.270 nan 0.000 0.461 99 R N -1.634 118.789 120.500 -0.129 0.000 2.552 99 R HA 0.365 4.705 4.340 0.000 0.000 0.314 99 R C -0.285 175.925 176.300 -0.150 0.000 1.041 99 R CA -0.336 55.690 56.100 -0.122 0.000 1.076 99 R CB 0.801 31.039 30.300 -0.103 0.000 1.290 99 R HN 0.018 nan 8.270 nan 0.000 0.563 100 V N 1.349 121.160 119.914 -0.173 0.000 2.487 100 V HA 0.598 4.718 4.120 0.000 0.000 0.298 100 V C -0.236 175.781 176.094 -0.129 0.000 1.028 100 V CA -0.961 61.237 62.300 -0.170 0.000 0.860 100 V CB 1.571 33.252 31.823 -0.236 0.000 0.991 100 V HN 0.388 nan 8.190 nan 0.000 0.427 101 A N 3.637 126.388 122.820 -0.114 0.000 2.276 101 A HA 0.798 5.118 4.320 0.000 0.000 0.316 101 A C 0.053 177.581 177.584 -0.093 0.000 1.229 101 A CA -0.316 51.655 52.037 -0.109 0.000 0.851 101 A CB 0.687 19.607 19.000 -0.133 0.000 1.165 101 A HN 0.723 nan 8.150 nan 0.000 0.513 102 T N 3.172 117.684 114.554 -0.070 0.000 2.848 102 T HA 0.611 4.961 4.350 0.000 0.000 0.285 102 T C -0.213 174.491 174.700 0.005 0.000 0.995 102 T CA -0.123 61.958 62.100 -0.032 0.000 0.970 102 T CB 0.815 69.666 68.868 -0.028 0.000 0.976 102 T HN 0.753 nan 8.240 nan 0.000 0.441 103 I N 0.194 120.782 120.570 0.030 0.000 2.785 103 I HA 0.635 4.805 4.170 0.000 0.000 0.302 103 I C -0.330 175.867 176.117 0.133 0.000 1.069 103 I CA -1.265 60.077 61.300 0.070 0.000 1.045 103 I CB 2.030 40.055 38.000 0.042 0.000 1.236 103 I HN 0.468 nan 8.210 nan 0.000 0.429 104 Q N 2.857 122.749 119.800 0.153 0.000 2.352 104 Q HA 0.437 4.777 4.340 0.000 0.000 0.260 104 Q C -0.592 175.460 176.000 0.087 0.000 0.976 104 Q CA -0.041 55.840 55.803 0.129 0.000 0.881 104 Q CB 0.971 29.652 28.738 -0.095 0.000 1.235 104 Q HN 0.911 nan 8.270 nan 0.000 0.419 105 T N -0.127 114.466 114.554 0.065 0.000 2.831 105 T HA 0.453 4.803 4.350 0.000 0.000 0.287 105 T C -0.145 174.522 174.700 -0.055 0.000 1.070 105 T CA -0.956 61.170 62.100 0.043 0.000 1.010 105 T CB 0.550 69.464 68.868 0.077 0.000 1.264 105 T HN 0.560 nan 8.240 nan 0.000 0.532 106 L N 2.272 123.418 121.223 -0.128 0.000 2.399 106 L HA 0.538 4.878 4.340 0.000 0.000 0.257 106 L C 1.304 178.141 176.870 -0.056 0.000 1.236 106 L CA 0.218 54.961 54.840 -0.161 0.000 1.144 106 L CB -0.899 40.971 42.059 -0.314 0.000 1.379 106 L HN 1.290 nan 8.230 nan 0.000 0.414 107 G N 1.159 109.948 108.800 -0.018 0.000 2.725 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 107 G C 0.701 175.601 174.900 -0.001 0.000 1.357 107 G CA -0.345 44.758 45.100 0.004 0.000 0.866 107 G HN 0.560 nan 8.290 nan 0.000 0.548 108 G N -0.840 107.947 108.800 -0.021 0.000 2.422 108 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 108 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 108 G C 2.095 177.045 174.900 0.084 0.000 1.140 108 G CA 2.089 47.179 45.100 -0.016 0.000 0.775 108 G HN 1.285 nan 8.290 nan 0.000 0.545 109 S N 0.856 116.633 115.700 0.130 0.000 2.348 109 S HA -0.084 4.386 4.470 0.000 0.000 0.221 109 S C 2.526 177.183 174.600 0.095 0.000 1.033 109 S CA 1.274 59.581 58.200 0.178 0.000 1.010 109 S CB -0.695 62.620 63.200 0.192 0.000 0.891 109 S HN 0.496 nan 8.310 nan 0.000 0.442 110 G N 1.199 110.031 108.800 0.054 0.000 2.432 110 G HA2 0.005 3.965 3.960 0.000 0.000 0.219 110 G HA3 0.005 3.965 3.960 0.000 0.000 0.219 110 G C 1.524 176.483 174.900 0.097 0.000 1.135 110 G CA 0.887 46.011 45.100 0.040 0.000 0.767 110 G HN 0.568 nan 8.290 nan 0.000 0.550 111 A N 0.968 123.850 122.820 0.103 0.000 1.858 111 A HA 0.019 4.339 4.320 0.000 0.000 0.216 111 A C 2.430 180.152 177.584 0.229 0.000 1.190 111 A CA 1.434 53.566 52.037 0.159 0.000 0.617 111 A CB -0.527 18.555 19.000 0.137 0.000 0.827 111 A HN 0.349 nan 8.150 nan 0.000 0.443 112 L N -0.697 120.614 121.223 0.147 0.000 2.043 112 L HA -0.256 4.084 4.340 0.000 0.000 0.212 112 L C 2.605 179.383 176.870 -0.153 0.000 1.075 112 L CA 1.996 56.807 54.840 -0.048 0.000 0.752 112 L CB -0.532 41.500 42.059 -0.044 0.000 0.891 112 L HN 0.392 nan 8.230 nan 0.000 0.432 113 K N 0.391 120.755 120.400 -0.059 0.000 2.009 113 K HA -0.141 4.179 4.320 0.000 0.000 0.210 113 K C 1.835 178.464 176.600 0.049 0.000 1.049 113 K CA 1.782 58.035 56.287 -0.057 0.000 0.929 113 K CB -0.535 31.968 32.500 0.006 0.000 0.714 113 K HN 0.066 nan 8.250 nan 0.000 0.440 114 V N 0.369 120.369 119.914 0.143 0.000 2.358 114 V HA -0.112 4.008 4.120 0.000 0.000 0.246 114 V C 2.335 178.592 176.094 0.272 0.000 1.047 114 V CA 2.024 64.438 62.300 0.190 0.000 1.035 114 V CB -1.111 30.823 31.823 0.185 0.000 0.658 114 V HN 0.597 nan 8.190 nan 0.000 0.452 115 G N -0.131 108.874 108.800 0.342 0.000 2.446 115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 115 G C 1.772 177.040 174.900 0.614 0.000 1.168 115 G CA 1.189 46.616 45.100 0.545 0.000 0.771 115 G HN 0.608 nan 8.290 nan 0.000 0.551 116 A N 0.762 123.770 122.820 0.313 0.000 1.902 116 A HA -0.039 4.281 4.320 0.000 0.000 0.217 116 A C 2.131 179.929 177.584 0.356 0.000 1.181 116 A CA 2.132 54.283 52.037 0.190 0.000 0.623 116 A CB -0.394 18.289 19.000 -0.528 0.000 0.818 116 A HN 0.280 nan 8.150 nan 0.000 0.443 117 D N -1.117 119.421 120.400 0.230 0.000 2.097 117 D HA -0.103 4.537 4.640 0.000 0.000 0.197 117 D C 1.630 178.079 176.300 0.249 0.000 0.984 117 D CA 1.248 55.355 54.000 0.179 0.000 0.826 117 D CB -0.490 40.385 40.800 0.125 0.000 0.973 117 D HN 0.435 nan 8.370 nan 0.000 0.460 118 F N 1.614 121.689 119.950 0.209 0.000 2.065 118 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 118 F C 2.057 178.097 175.800 0.400 0.000 1.112 118 F CA 1.411 59.575 58.000 0.273 0.000 1.212 118 F CB -0.584 38.559 39.000 0.238 0.000 0.975 118 F HN -0.092 nan 8.300 nan 0.000 0.476 119 L N 0.086 121.425 121.223 0.192 0.000 2.083 119 L HA -0.212 4.128 4.340 0.000 0.000 0.209 119 L C 2.505 179.610 176.870 0.392 0.000 1.083 119 L CA 1.731 56.738 54.840 0.278 0.000 0.752 119 L CB -0.728 41.630 42.059 0.499 0.000 0.899 119 L HN 0.140 nan 8.230 nan 0.000 0.433 120 K N 0.612 121.221 120.400 0.348 0.000 2.147 120 K HA -0.211 4.109 4.320 0.000 0.000 0.205 120 K C 2.152 178.712 176.600 -0.067 0.000 1.049 120 K CA 1.408 57.721 56.287 0.042 0.000 0.936 120 K CB -0.144 32.198 32.500 -0.263 0.000 0.722 120 K HN 0.032 nan 8.250 nan 0.000 0.446 121 R N -1.483 118.941 120.500 -0.127 0.000 2.090 121 R HA -0.066 4.274 4.340 0.000 0.000 0.228 121 R C 1.370 177.321 176.300 -0.583 0.000 1.110 121 R CA 1.521 57.407 56.100 -0.357 0.000 0.973 121 R CB -0.101 29.943 30.300 -0.426 0.000 0.869 121 R HN 0.275 nan 8.270 nan 0.000 0.440 122 Y N -2.193 117.932 120.300 -0.292 0.000 2.497 122 Y HA 0.172 4.722 4.550 0.000 0.000 0.265 122 Y C 0.009 175.403 175.900 -0.842 0.000 1.111 122 Y CA 0.177 57.943 58.100 -0.557 0.000 1.288 122 Y CB 0.733 38.767 38.460 -0.709 0.000 1.082 122 Y HN -0.088 nan 8.280 nan 0.000 0.536 123 F N 0.218 120.206 119.950 0.063 0.000 2.577 123 F HA 0.360 4.887 4.527 -0.000 0.000 0.342 123 F C -1.951 173.926 175.800 0.128 0.000 1.479 123 F CA -2.134 55.934 58.000 0.114 0.000 1.110 123 F CB 0.717 39.815 39.000 0.163 0.000 1.306 123 F HN -0.140 nan 8.300 nan 0.000 0.554 124 P HA -0.148 nan 4.420 nan 0.000 0.220 124 P C 0.990 178.345 177.300 0.092 0.000 1.148 124 P CA 1.483 64.606 63.100 0.037 0.000 0.803 124 P CB 0.452 32.126 31.700 -0.044 0.000 0.782 125 E N -0.585 119.702 120.200 0.145 0.000 2.474 125 E HA 0.106 4.456 4.350 0.000 0.000 0.194 125 E C 1.003 177.743 176.600 0.233 0.000 1.041 125 E CA 0.119 56.610 56.400 0.151 0.000 0.874 125 E CB -0.169 29.601 29.700 0.117 0.000 0.914 125 E HN 0.177 nan 8.360 nan 0.000 0.498 134 W N 4.154 125.404 121.300 -0.084 0.000 2.475 134 W HA 0.775 5.435 4.660 0.000 0.000 0.317 134 W C -0.614 175.964 176.519 0.098 0.000 1.046 134 W CA -0.635 56.753 57.345 0.072 0.000 1.215 134 W CB 2.170 31.755 29.460 0.207 0.000 1.335 134 W HN 0.381 nan 8.180 nan 0.000 0.471 135 V N 2.756 122.719 119.914 0.081 0.000 2.919 135 V HA 0.280 4.400 4.120 0.000 0.000 0.316 135 V C 0.371 176.127 176.094 -0.564 0.000 1.077 135 V CA -0.577 61.665 62.300 -0.097 0.000 0.977 135 V CB 2.273 34.012 31.823 -0.139 0.000 1.039 135 V HN 0.566 nan 8.190 nan 0.000 0.441 136 S N 1.475 116.797 115.700 -0.631 0.000 2.585 136 S HA 0.272 4.742 4.470 0.000 0.000 0.273 136 S C -0.504 173.881 174.600 -0.359 0.000 1.339 136 S CA -0.440 57.207 58.200 -0.922 0.000 1.028 136 S CB 1.036 63.911 63.200 -0.542 0.000 0.906 136 S HN 0.798 nan 8.310 nan 0.000 0.528 137 D N 2.325 122.596 120.400 -0.215 0.000 2.392 137 D HA 0.530 5.170 4.640 0.000 0.000 0.228 137 D C -2.364 173.982 176.300 0.075 0.000 1.074 137 D CA -1.981 52.001 54.000 -0.030 0.000 0.838 137 D CB 1.333 42.145 40.800 0.021 0.000 1.067 137 D HN 0.343 nan 8.370 nan 0.000 0.511 138 P HA 0.371 nan 4.420 nan 0.000 0.284 138 P C -0.627 176.673 177.300 -0.000 0.000 1.287 138 P CA -0.524 62.574 63.100 -0.003 0.000 0.824 138 P CB 1.788 33.480 31.700 -0.013 0.000 1.180 139 T N -1.469 113.091 114.554 0.010 0.000 2.841 139 T HA 0.350 4.700 4.350 0.000 0.000 0.296 139 T C -1.719 173.016 174.700 0.058 0.000 1.166 139 T CA -0.496 61.636 62.100 0.054 0.000 1.007 139 T CB 0.274 69.295 68.868 0.254 0.000 1.253 139 T HN 0.356 nan 8.240 nan 0.000 0.511 140 W N 3.447 124.626 121.300 -0.201 0.000 2.520 140 W HA 0.137 4.797 4.660 -0.000 0.000 0.337 140 W C 1.464 177.853 176.519 -0.217 0.000 1.406 140 W CA -0.059 57.115 57.345 -0.285 0.000 1.318 140 W CB 0.235 29.414 29.460 -0.468 0.000 1.338 140 W HN 0.762 nan 8.180 nan 0.000 0.570 141 E N 4.026 124.037 120.200 -0.316 0.000 2.153 141 E HA -0.285 4.065 4.350 0.000 0.000 0.194 141 E C 1.382 177.694 176.600 -0.480 0.000 0.988 141 E CA 1.855 58.076 56.400 -0.298 0.000 0.811 141 E CB 0.019 29.610 29.700 -0.182 0.000 0.746 141 E HN 0.681 nan 8.360 nan 0.000 0.466 142 N N -0.052 118.037 118.700 -1.018 0.000 2.334 142 N HA -0.170 4.570 4.740 0.000 0.000 0.187 142 N C 1.525 176.713 175.510 -0.537 0.000 1.016 142 N CA 1.236 53.693 53.050 -0.987 0.000 0.879 142 N CB -0.695 36.825 38.487 -1.611 0.000 0.965 142 N HN 0.472 nan 8.380 nan 0.000 0.438 143 H N -0.298 118.535 119.070 -0.394 0.000 2.289 143 H HA -0.080 4.476 4.556 0.000 0.000 0.296 143 H C 1.809 177.148 175.328 0.019 0.000 1.091 143 H CA 1.433 57.463 56.048 -0.030 0.000 1.274 143 H CB 0.018 29.792 29.762 0.020 0.000 1.364 143 H HN -0.011 nan 8.280 nan 0.000 0.490 144 V N 0.881 120.840 119.914 0.075 0.000 2.287 144 V HA -0.301 3.819 4.120 0.000 0.000 0.248 144 V C 2.675 178.795 176.094 0.044 0.000 1.053 144 V CA 1.690 64.014 62.300 0.041 0.000 1.027 144 V CB -0.952 30.863 31.823 -0.014 0.000 0.646 144 V HN 0.557 nan 8.190 nan 0.000 0.447 145 A N -0.209 122.590 122.820 -0.034 0.000 1.902 145 A HA -0.181 4.139 4.320 0.000 0.000 0.217 145 A C 2.191 179.760 177.584 -0.024 0.000 1.181 145 A CA 2.072 54.079 52.037 -0.051 0.000 0.623 145 A CB -0.536 18.394 19.000 -0.118 0.000 0.818 145 A HN 0.512 nan 8.150 nan 0.000 0.443 146 I N -2.129 118.429 120.570 -0.020 0.000 2.163 146 I HA -0.193 3.977 4.170 0.000 0.000 0.240 146 I C 2.224 178.310 176.117 -0.052 0.000 1.081 146 I CA 1.316 62.580 61.300 -0.061 0.000 1.353 146 I CB -0.338 37.599 38.000 -0.105 0.000 1.054 146 I HN 0.311 nan 8.210 nan 0.000 0.407 147 F N 0.646 120.608 119.950 0.020 0.000 2.234 147 F HA -0.131 4.396 4.527 0.000 0.000 0.299 147 F C 2.511 178.437 175.800 0.210 0.000 1.087 147 F CA 1.121 59.195 58.000 0.123 0.000 1.340 147 F CB -0.483 38.502 39.000 -0.026 0.000 1.031 147 F HN -0.001 nan 8.300 nan 0.000 0.500 148 A N -0.106 122.859 122.820 0.242 0.000 1.968 148 A HA 0.025 4.345 4.320 0.000 0.000 0.217 148 A C 2.469 180.097 177.584 0.073 0.000 1.169 148 A CA 1.502 53.624 52.037 0.142 0.000 0.638 148 A CB -1.368 17.673 19.000 0.067 0.000 0.812 148 A HN 0.376 nan 8.150 nan 0.000 0.446 149 G N -0.959 107.867 108.800 0.043 0.000 2.511 149 G HA2 0.193 4.153 3.960 0.000 0.000 0.217 149 G HA3 0.193 4.153 3.960 0.000 0.000 0.217 149 G C 1.416 176.305 174.900 -0.018 0.000 1.133 149 G CA 0.880 45.975 45.100 -0.007 0.000 0.792 149 G HN 0.706 nan 8.290 nan 0.000 0.539 150 A N -0.291 122.534 122.820 0.009 0.000 2.206 150 A HA 0.465 4.785 4.320 0.000 0.000 0.211 150 A C 1.858 179.347 177.584 -0.158 0.000 1.158 150 A CA 1.362 53.385 52.037 -0.024 0.000 0.761 150 A CB -0.323 18.720 19.000 0.072 0.000 0.801 150 A HN 1.503 nan 8.150 nan 0.000 0.473 151 G N -2.302 106.424 108.800 -0.123 0.000 2.135 151 G HA2 -0.174 3.786 3.960 0.000 0.000 0.183 151 G HA3 -0.174 3.786 3.960 0.000 0.000 0.183 151 G C -0.075 174.650 174.900 -0.292 0.000 1.004 151 G CA -0.051 44.920 45.100 -0.215 0.000 0.677 151 G HN 0.302 nan 8.290 nan 0.000 0.512 155 V N 2.547 122.384 119.914 -0.128 0.000 2.370 155 V HA 0.438 4.558 4.120 0.000 0.000 0.283 155 V C 0.153 176.037 176.094 -0.351 0.000 1.023 155 V CA -0.300 61.858 62.300 -0.237 0.000 0.857 155 V CB 1.586 33.339 31.823 -0.118 0.000 0.985 155 V HN 0.552 nan 8.190 nan 0.000 0.443 156 S N 2.485 117.806 115.700 -0.632 0.000 2.766 156 S HA 0.761 5.231 4.470 0.000 0.000 0.307 156 S C 0.173 174.558 174.600 -0.358 0.000 1.121 156 S CA -0.590 57.265 58.200 -0.575 0.000 0.980 156 S CB 2.038 64.658 63.200 -0.966 0.000 1.159 156 S HN 0.931 nan 8.310 nan 0.000 0.546 157 T N -0.237 114.243 114.554 -0.123 0.000 2.918 157 T HA 0.728 5.078 4.350 0.000 0.000 0.286 157 T C -0.969 173.898 174.700 0.278 0.000 1.026 157 T CA -0.730 61.366 62.100 -0.008 0.000 1.031 157 T CB 0.759 69.601 68.868 -0.044 0.000 1.046 157 T HN 0.609 nan 8.240 nan 0.000 0.479 158 Y N -0.847 119.638 120.300 0.309 0.000 2.509 158 Y HA 0.793 5.343 4.550 0.000 0.000 0.341 158 Y C -3.091 172.954 175.900 0.241 0.000 1.038 158 Y CA -3.593 54.680 58.100 0.288 0.000 1.089 158 Y CB 0.274 38.896 38.460 0.270 0.000 1.241 158 Y HN 0.379 nan 8.280 nan 0.000 0.468 159 P HA -0.056 nan 4.420 nan 0.000 0.266 159 P C -0.560 176.999 177.300 0.432 0.000 1.195 159 P CA 0.343 63.612 63.100 0.282 0.000 0.768 159 P CB 0.718 32.526 31.700 0.180 0.000 0.838 160 W N 2.920 124.263 121.300 0.071 0.000 4.729 160 W HA 0.125 4.785 4.660 0.000 0.000 0.165 160 W C -0.561 175.967 176.519 0.016 0.000 3.407 160 W CA 0.069 57.441 57.345 0.044 0.000 1.489 160 W CB -0.364 29.083 29.460 -0.022 0.000 1.856 160 W HN 0.120 nan 8.180 nan 0.000 0.641 161 Y N 3.805 124.171 120.300 0.109 0.000 2.377 161 Y HA 0.185 4.735 4.550 0.000 0.000 0.330 161 Y C -0.129 175.758 175.900 -0.021 0.000 1.108 161 Y CA 0.775 58.861 58.100 -0.024 0.000 1.308 161 Y CB 0.522 38.979 38.460 -0.005 0.000 1.216 161 Y HN -0.174 nan 8.280 nan 0.000 0.518 162 D N 5.328 125.434 120.400 -0.491 0.000 2.392 162 D HA 0.105 4.745 4.640 0.000 0.000 0.228 162 D C 0.141 176.150 176.300 -0.485 0.000 1.074 162 D CA -0.096 53.697 54.000 -0.344 0.000 0.838 162 D CB 1.096 41.713 40.800 -0.305 0.000 1.067 162 D HN 0.760 nan 8.370 nan 0.000 0.511 163 E N 1.829 121.927 120.200 -0.170 0.000 2.418 163 E HA -0.066 4.284 4.350 0.000 0.000 0.197 163 E C 1.391 177.915 176.600 -0.127 0.000 1.026 163 E CA 0.255 56.628 56.400 -0.045 0.000 0.862 163 E CB 0.410 30.189 29.700 0.131 0.000 0.799 163 E HN 0.498 nan 8.360 nan 0.000 0.518 164 A N 1.071 123.800 122.820 -0.151 0.000 1.935 164 A HA -0.092 4.228 4.320 0.000 0.000 0.214 164 A C 2.384 179.857 177.584 -0.186 0.000 1.178 164 A CA 1.507 53.459 52.037 -0.141 0.000 0.640 164 A CB -0.422 18.517 19.000 -0.103 0.000 0.825 164 A HN 0.312 nan 8.150 nan 0.000 0.447 165 T N -4.306 110.110 114.554 -0.231 0.000 3.051 165 T HA 0.093 4.443 4.350 0.000 0.000 0.255 165 T C 0.654 175.187 174.700 -0.279 0.000 1.085 165 T CA 0.788 62.755 62.100 -0.223 0.000 1.109 165 T CB -0.551 68.197 68.868 -0.200 0.000 0.921 165 T HN 0.551 nan 8.240 nan 0.000 0.488 166 N N 0.726 119.166 118.700 -0.433 0.000 2.741 166 N HA -0.127 4.613 4.740 0.000 0.000 0.251 166 N C 0.318 175.626 175.510 -0.336 0.000 1.112 166 N CA 0.313 53.093 53.050 -0.450 0.000 0.750 166 N CB -1.193 37.061 38.487 -0.388 0.000 1.119 166 N HN 0.773 nan 8.380 nan 0.000 0.561 167 G N -1.307 107.228 108.800 -0.441 0.000 3.247 167 G HA2 0.707 4.667 3.960 0.000 0.000 0.226 167 G HA3 0.707 4.667 3.960 0.000 0.000 0.226 167 G C -0.876 173.777 174.900 -0.412 0.000 1.220 167 G CA -0.327 44.598 45.100 -0.291 0.000 0.875 167 G HN 0.073 nan 8.290 nan 0.000 0.606 168 V N 0.781 120.458 119.914 -0.394 0.000 2.472 168 V HA 0.345 4.465 4.120 0.000 0.000 0.290 168 V C 0.272 176.160 176.094 -0.343 0.000 1.037 168 V CA -0.641 61.330 62.300 -0.548 0.000 0.908 168 V CB 1.518 32.836 31.823 -0.841 0.000 0.985 168 V HN 0.600 nan 8.190 nan 0.000 0.454 169 R N 3.890 124.221 120.500 -0.281 0.000 4.113 169 R HA 0.094 4.434 4.340 0.000 0.000 0.179 169 R C 1.132 177.374 176.300 -0.097 0.000 1.781 169 R CA -0.002 56.012 56.100 -0.142 0.000 1.402 169 R CB -0.558 29.694 30.300 -0.081 0.000 1.375 169 R HN 0.810 nan 8.270 nan 0.000 0.786 170 F N 1.937 121.732 119.950 -0.258 0.000 2.045 170 F HA -0.411 4.116 4.527 -0.000 0.000 0.297 170 F C 1.352 177.066 175.800 -0.144 0.000 1.114 170 F CA 2.152 60.013 58.000 -0.231 0.000 1.207 170 F CB 0.061 38.928 39.000 -0.221 0.000 0.964 170 F HN 0.360 nan 8.300 nan 0.000 0.486 171 N N -0.047 118.477 118.700 -0.293 0.000 2.188 171 N HA -0.189 4.551 4.740 0.000 0.000 0.184 171 N C 1.223 176.575 175.510 -0.263 0.000 1.018 171 N CA 1.290 54.117 53.050 -0.372 0.000 0.858 171 N CB -0.219 38.159 38.487 -0.183 0.000 0.989 171 N HN 0.309 nan 8.380 nan 0.000 0.426 172 D N 0.701 121.009 120.400 -0.153 0.000 2.117 172 D HA -0.108 4.532 4.640 0.000 0.000 0.198 172 D C 1.958 178.215 176.300 -0.072 0.000 0.982 172 D CA 0.434 54.385 54.000 -0.083 0.000 0.828 172 D CB -0.422 40.361 40.800 -0.028 0.000 0.967 172 D HN 0.117 nan 8.370 nan 0.000 0.464 173 L N 1.006 122.180 121.223 -0.082 0.000 1.990 173 L HA -0.187 4.153 4.340 0.000 0.000 0.213 173 L C 2.196 178.987 176.870 -0.131 0.000 1.072 173 L CA 1.611 56.433 54.840 -0.031 0.000 0.755 173 L CB -0.800 41.248 42.059 -0.018 0.000 0.889 173 L HN 0.021 nan 8.230 nan 0.000 0.432 174 L N -0.626 120.430 121.223 -0.278 0.000 2.012 174 L HA -0.229 4.111 4.340 0.000 0.000 0.210 174 L C 2.722 179.485 176.870 -0.178 0.000 1.073 174 L CA 1.412 56.090 54.840 -0.271 0.000 0.748 174 L CB -1.242 40.566 42.059 -0.419 0.000 0.891 174 L HN 0.425 nan 8.230 nan 0.000 0.431 175 A N -0.341 122.381 122.820 -0.163 0.000 1.948 175 A HA -0.230 4.090 4.320 0.000 0.000 0.220 175 A C 2.362 179.899 177.584 -0.078 0.000 1.177 175 A CA 2.567 54.541 52.037 -0.105 0.000 0.636 175 A CB -0.930 18.019 19.000 -0.085 0.000 0.815 175 A HN 0.436 nan 8.150 nan 0.000 0.449 176 T N 0.104 114.622 114.554 -0.060 0.000 2.857 176 T HA 0.035 4.385 4.350 0.000 0.000 0.266 176 T C 1.783 176.414 174.700 -0.115 0.000 1.048 176 T CA 1.123 63.200 62.100 -0.037 0.000 1.139 176 T CB -0.282 68.616 68.868 0.049 0.000 0.874 176 T HN 0.367 nan 8.240 nan 0.000 0.455 177 L N 0.634 121.774 121.223 -0.137 0.000 2.083 177 L HA -0.060 4.280 4.340 0.000 0.000 0.209 177 L C 2.479 179.252 176.870 -0.163 0.000 1.083 177 L CA 1.320 56.049 54.840 -0.185 0.000 0.752 177 L CB -0.483 41.481 42.059 -0.158 0.000 0.899 177 L HN 0.209 nan 8.230 nan 0.000 0.433 178 K N -0.425 119.901 120.400 -0.124 0.000 2.519 178 K HA -0.125 4.195 4.320 0.000 0.000 0.196 178 K C 1.809 178.350 176.600 -0.098 0.000 1.041 178 K CA 1.552 57.779 56.287 -0.100 0.000 0.954 178 K CB -0.114 32.336 32.500 -0.082 0.000 0.774 178 K HN 0.469 nan 8.250 nan 0.000 0.480 179 T N -2.005 112.478 114.554 -0.117 0.000 3.060 179 T HA 0.172 4.522 4.350 0.000 0.000 0.249 179 T C 0.639 175.250 174.700 -0.149 0.000 1.079 179 T CA -0.277 61.763 62.100 -0.101 0.000 1.013 179 T CB 0.038 68.869 68.868 -0.061 0.000 0.975 179 T HN -0.076 nan 8.240 nan 0.000 0.518 180 L N 2.077 123.155 121.223 -0.241 0.000 2.349 180 L HA 0.362 4.702 4.340 0.000 0.000 0.275 180 L C 0.663 177.402 176.870 -0.218 0.000 1.115 180 L CA -0.697 53.925 54.840 -0.364 0.000 0.820 180 L CB 0.771 42.469 42.059 -0.602 0.000 1.135 180 L HN 0.238 nan 8.230 nan 0.000 0.445 181 Q N 1.386 121.082 119.800 -0.173 0.000 2.392 181 Q HA 0.265 4.605 4.340 0.000 0.000 0.262 181 Q C 0.087 176.050 176.000 -0.061 0.000 1.003 181 Q CA -0.551 55.211 55.803 -0.067 0.000 0.888 181 Q CB 1.228 29.971 28.738 0.008 0.000 1.260 181 Q HN 0.753 nan 8.270 nan 0.000 0.435 182 A N 1.578 124.384 122.820 -0.024 0.000 2.591 182 A HA 0.252 4.572 4.320 0.000 0.000 0.244 182 A C 1.173 178.774 177.584 0.028 0.000 1.031 182 A CA 1.021 53.057 52.037 -0.002 0.000 0.767 182 A CB -0.772 18.240 19.000 0.021 0.000 0.942 182 A HN 1.048 nan 8.150 nan 0.000 0.514 183 G N 1.936 110.737 108.800 0.002 0.000 2.213 183 G HA2 -0.211 3.749 3.960 0.000 0.000 0.236 183 G HA3 -0.211 3.749 3.960 0.000 0.000 0.236 183 G C 0.537 175.433 174.900 -0.007 0.000 0.991 183 G CA 0.310 45.412 45.100 0.004 0.000 0.629 183 G HN 1.381 nan 8.290 nan 0.000 0.517 184 S N 0.548 116.246 115.700 -0.003 0.000 2.558 184 S HA 0.431 4.901 4.470 0.000 0.000 0.288 184 S C 0.643 175.257 174.600 0.024 0.000 1.318 184 S CA 0.222 58.450 58.200 0.047 0.000 1.056 184 S CB 0.801 63.879 63.200 -0.202 0.000 0.853 184 S HN 0.423 nan 8.310 nan 0.000 0.505 185 I N 2.875 123.513 120.570 0.113 0.000 2.315 185 I HA 0.257 4.427 4.170 0.000 0.000 0.291 185 I C -0.573 175.596 176.117 0.086 0.000 1.006 185 I CA -0.549 60.768 61.300 0.027 0.000 1.265 185 I CB 1.100 39.054 38.000 -0.076 0.000 1.387 185 I HN 0.232 nan 8.210 nan 0.000 0.475 186 V N 7.538 127.480 119.914 0.045 0.000 2.293 186 V HA 0.221 4.341 4.120 0.000 0.000 0.275 186 V C -0.126 176.003 176.094 0.058 0.000 1.021 186 V CA -0.619 61.724 62.300 0.072 0.000 0.815 186 V CB 1.321 33.123 31.823 -0.035 0.000 1.025 186 V HN 0.413 nan 8.190 nan 0.000 0.448 187 L N 7.141 128.380 121.223 0.025 0.000 2.315 187 L HA 0.489 4.829 4.340 0.000 0.000 0.283 187 L C -0.469 176.442 176.870 0.068 0.000 1.089 187 L CA 0.693 55.464 54.840 -0.115 0.000 0.833 187 L CB 0.274 42.027 42.059 -0.509 0.000 1.170 187 L HN 0.497 nan 8.230 nan 0.000 0.442 188 L N 4.951 126.213 121.223 0.065 0.000 2.354 188 L HA 0.489 4.829 4.340 0.000 0.000 0.269 188 L C -0.550 176.396 176.870 0.127 0.000 1.005 188 L CA -0.751 54.221 54.840 0.219 0.000 0.819 188 L CB 1.829 44.074 42.059 0.310 0.000 1.311 188 L HN 0.491 nan 8.230 nan 0.000 0.423 189 H N 3.095 122.287 119.070 0.203 0.000 2.623 189 H HA 0.171 4.727 4.556 -0.000 0.000 0.299 189 H C -1.709 173.859 175.328 0.399 0.000 1.052 189 H CA -1.696 54.487 56.048 0.225 0.000 1.231 189 H CB 1.522 31.394 29.762 0.183 0.000 1.389 189 H HN 0.380 nan 8.280 nan 0.000 0.469 190 P HA -0.105 nan 4.420 nan 0.000 0.221 190 P C 0.477 178.015 177.300 0.395 0.000 1.145 190 P CA 0.737 63.921 63.100 0.139 0.000 0.795 190 P CB 0.231 31.858 31.700 -0.121 0.000 0.775 191 C N -4.755 114.804 119.300 0.433 0.000 3.231 191 C HA 0.435 4.895 4.460 0.000 0.000 0.343 191 C C -0.356 174.880 174.990 0.410 0.000 1.349 191 C CA -0.902 58.367 59.018 0.417 0.000 1.209 191 C CB 0.428 28.339 27.740 0.284 0.000 1.475 191 C HN 0.258 nan 8.230 nan 0.000 0.460 192 C N 2.123 121.640 119.300 0.362 0.000 3.514 192 C HA -0.122 4.338 4.460 0.000 0.000 0.286 192 C C 0.517 175.713 174.990 0.343 0.000 1.302 192 C CA 1.150 60.350 59.018 0.304 0.000 2.239 192 C CB -3.320 24.566 27.740 0.244 0.000 1.429 192 C HN 1.228 nan 8.230 nan 0.000 0.565 193 H N 1.955 121.181 119.070 0.260 0.000 3.070 193 H HA 0.099 4.655 4.556 0.000 0.000 0.313 193 H C 0.470 175.836 175.328 0.063 0.000 0.997 193 H CA 1.045 57.143 56.048 0.083 0.000 1.438 193 H CB 0.542 30.365 29.762 0.102 0.000 1.455 193 H HN 0.689 nan 8.280 nan 0.000 0.575 194 N N 6.945 125.376 118.700 -0.449 0.000 2.444 194 N HA 0.147 4.887 4.740 0.000 0.000 0.262 194 N C -2.204 172.923 175.510 -0.638 0.000 0.974 194 N CA -2.236 50.590 53.050 -0.373 0.000 0.933 194 N CB 1.621 40.012 38.487 -0.161 0.000 1.137 194 N HN 0.410 nan 8.380 nan 0.000 0.498 195 P HA 0.130 nan 4.420 nan 0.000 0.281 195 P C 0.717 177.971 177.300 -0.077 0.000 1.291 195 P CA 0.311 63.216 63.100 -0.325 0.000 0.906 195 P CB 0.361 31.971 31.700 -0.149 0.000 1.388 196 T N -4.670 109.864 114.554 -0.033 0.000 3.081 196 T HA 0.229 4.579 4.350 0.000 0.000 0.255 196 T C 1.754 176.596 174.700 0.236 0.000 1.113 196 T CA 1.013 63.002 62.100 -0.185 0.000 1.082 196 T CB -1.185 67.377 68.868 -0.509 0.000 0.939 196 T HN 0.150 nan 8.240 nan 0.000 0.506 197 G N 1.594 110.605 108.800 0.352 0.000 2.228 197 G HA2 -0.203 3.757 3.960 0.000 0.000 0.270 197 G HA3 -0.203 3.757 3.960 0.000 0.000 0.270 197 G C 0.357 175.462 174.900 0.341 0.000 0.976 197 G CA 0.159 45.465 45.100 0.343 0.000 0.636 197 G HN 1.362 nan 8.290 nan 0.000 0.542 198 A N 0.524 123.560 122.820 0.359 0.000 2.350 198 A HA 0.577 4.897 4.320 0.000 0.000 0.293 198 A C -0.049 177.722 177.584 0.311 0.000 1.231 198 A CA 0.060 52.258 52.037 0.269 0.000 0.883 198 A CB 0.347 19.480 19.000 0.222 0.000 1.133 198 A HN 0.241 nan 8.150 nan 0.000 0.533 199 D N 1.513 122.055 120.400 0.236 0.000 2.272 199 D HA 0.525 5.165 4.640 0.000 0.000 0.247 199 D C 0.088 176.394 176.300 0.010 0.000 0.990 199 D CA -0.226 53.948 54.000 0.289 0.000 0.931 199 D CB 1.300 42.302 40.800 0.336 0.000 1.195 199 D HN 0.436 nan 8.370 nan 0.000 0.477 200 L N 0.636 121.833 121.223 -0.043 0.000 2.418 200 L HA 0.297 4.637 4.340 0.000 0.000 0.265 200 L C 1.182 177.975 176.870 -0.128 0.000 1.143 200 L CA -0.452 54.188 54.840 -0.334 0.000 0.809 200 L CB 0.888 42.420 42.059 -0.878 0.000 1.124 200 L HN 0.465 nan 8.230 nan 0.000 0.456 201 T N -2.201 112.221 114.554 -0.220 0.000 2.874 201 T HA 0.158 4.508 4.350 0.000 0.000 0.281 201 T C 0.969 175.643 174.700 -0.044 0.000 0.994 201 T CA -0.785 61.246 62.100 -0.115 0.000 1.015 201 T CB 0.869 69.628 68.868 -0.183 0.000 1.028 201 T HN 0.469 nan 8.240 nan 0.000 0.523 202 N N 1.233 119.880 118.700 -0.088 0.000 2.061 202 N HA -0.129 4.611 4.740 0.000 0.000 0.193 202 N C 1.396 176.915 175.510 0.016 0.000 1.030 202 N CA 1.532 54.456 53.050 -0.210 0.000 0.856 202 N CB -0.574 37.465 38.487 -0.747 0.000 1.023 202 N HN 0.657 nan 8.380 nan 0.000 0.424 203 D N 0.720 121.081 120.400 -0.065 0.000 2.178 203 D HA -0.123 4.517 4.640 0.000 0.000 0.201 203 D C 1.825 178.100 176.300 -0.043 0.000 0.980 203 D CA 0.839 54.825 54.000 -0.025 0.000 0.842 203 D CB -0.157 40.598 40.800 -0.075 0.000 0.948 203 D HN 0.465 nan 8.370 nan 0.000 0.472 204 Q N -0.798 118.868 119.800 -0.224 0.000 2.123 204 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 204 Q C 2.174 178.138 176.000 -0.060 0.000 0.966 204 Q CA 0.795 56.334 55.803 -0.440 0.000 0.845 204 Q CB -0.108 28.071 28.738 -0.932 0.000 0.907 204 Q HN 0.411 nan 8.270 nan 0.000 0.439 205 W N 1.626 122.983 121.300 0.095 0.000 2.335 205 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 205 W C 1.771 178.411 176.519 0.202 0.000 1.213 205 W CA 0.703 58.172 57.345 0.207 0.000 1.274 205 W CB -0.074 29.573 29.460 0.312 0.000 1.148 205 W HN 0.178 nan 8.180 nan 0.000 0.498 206 D N -0.162 120.500 120.400 0.436 0.000 2.158 206 D HA -0.194 4.446 4.640 0.000 0.000 0.197 206 D C 2.105 178.549 176.300 0.240 0.000 0.995 206 D CA 1.859 56.043 54.000 0.308 0.000 0.846 206 D CB -0.739 40.206 40.800 0.242 0.000 0.941 206 D HN 0.194 nan 8.370 nan 0.000 0.456 207 A N 0.409 123.376 122.820 0.244 0.000 1.930 207 A HA -0.041 4.279 4.320 0.000 0.000 0.215 207 A C 2.522 180.219 177.584 0.189 0.000 1.176 207 A CA 0.578 52.749 52.037 0.222 0.000 0.632 207 A CB -0.483 18.727 19.000 0.350 0.000 0.819 207 A HN 0.119 nan 8.150 nan 0.000 0.445 208 V N 0.365 120.421 119.914 0.238 0.000 2.343 208 V HA -0.275 3.845 4.120 0.000 0.000 0.247 208 V C 2.407 178.604 176.094 0.172 0.000 1.051 208 V CA 2.142 64.553 62.300 0.184 0.000 1.036 208 V CB -0.654 31.315 31.823 0.242 0.000 0.654 208 V HN 0.581 nan 8.190 nan 0.000 0.451 209 I N -0.253 120.453 120.570 0.227 0.000 2.226 209 I HA -0.256 3.914 4.170 0.000 0.000 0.245 209 I C 2.527 178.701 176.117 0.095 0.000 1.100 209 I CA 1.700 63.097 61.300 0.161 0.000 1.374 209 I CB -0.380 37.721 38.000 0.169 0.000 1.057 209 I HN 0.371 nan 8.210 nan 0.000 0.413 210 E N 1.298 121.555 120.200 0.095 0.000 2.070 210 E HA -0.257 4.093 4.350 0.000 0.000 0.197 210 E C 2.231 178.850 176.600 0.033 0.000 1.004 210 E CA 1.726 58.162 56.400 0.060 0.000 0.805 210 E CB -0.050 29.687 29.700 0.062 0.000 0.744 210 E HN 0.468 nan 8.360 nan 0.000 0.451 211 I N 0.383 120.969 120.570 0.025 0.000 2.286 211 I HA -0.246 3.924 4.170 0.000 0.000 0.245 211 I C 2.278 178.386 176.117 -0.015 0.000 1.104 211 I CA 0.610 61.905 61.300 -0.009 0.000 1.397 211 I CB -0.167 37.812 38.000 -0.035 0.000 1.072 211 I HN 0.150 nan 8.210 nan 0.000 0.417 212 L N 0.774 121.999 121.223 0.003 0.000 2.042 212 L HA -0.247 4.093 4.340 0.000 0.000 0.210 212 L C 2.651 179.514 176.870 -0.011 0.000 1.076 212 L CA 1.579 56.413 54.840 -0.010 0.000 0.749 212 L CB -0.625 41.446 42.059 0.019 0.000 0.893 212 L HN 0.236 nan 8.230 nan 0.000 0.432 213 K N 0.381 120.785 120.400 0.006 0.000 2.031 213 K HA -0.146 4.174 4.320 0.000 0.000 0.205 213 K C 2.189 178.787 176.600 -0.002 0.000 1.049 213 K CA 1.226 57.516 56.287 0.004 0.000 0.939 213 K CB -0.094 32.415 32.500 0.015 0.000 0.717 213 K HN 0.235 nan 8.250 nan 0.000 0.438 214 A N 1.570 124.388 122.820 -0.002 0.000 1.933 214 A HA -0.127 4.193 4.320 0.000 0.000 0.218 214 A C 1.889 179.465 177.584 -0.014 0.000 1.175 214 A CA 1.304 53.337 52.037 -0.006 0.000 0.628 214 A CB -0.338 18.658 19.000 -0.006 0.000 0.814 214 A HN 0.338 nan 8.150 nan 0.000 0.444 215 R N -0.720 119.765 120.500 -0.026 0.000 2.317 215 R HA 0.133 4.473 4.340 0.000 0.000 0.208 215 R C -0.522 175.757 176.300 -0.034 0.000 0.914 215 R CA 0.406 56.484 56.100 -0.037 0.000 1.060 215 R CB -0.000 30.262 30.300 -0.063 0.000 1.015 215 R HN 0.610 nan 8.270 nan 0.000 0.498 216 E N 1.130 121.316 120.200 -0.024 0.000 2.320 216 E HA -0.197 4.153 4.350 0.000 0.000 0.234 216 E C -0.691 175.884 176.600 -0.042 0.000 1.183 216 E CA 0.212 56.600 56.400 -0.020 0.000 0.713 216 E CB -1.610 28.090 29.700 0.000 0.000 1.226 216 E HN 0.355 nan 8.360 nan 0.000 0.382 217 L N 0.227 121.416 121.223 -0.057 0.000 2.456 217 L HA 0.452 4.792 4.340 0.000 0.000 0.257 217 L C 0.965 177.788 176.870 -0.078 0.000 1.162 217 L CA -0.642 54.150 54.840 -0.079 0.000 0.808 217 L CB 0.556 42.557 42.059 -0.098 0.000 1.136 217 L HN 0.102 nan 8.230 nan 0.000 0.466 218 I N 2.716 123.229 120.570 -0.095 0.000 2.337 218 I HA 0.245 4.415 4.170 0.000 0.000 0.285 218 I C -2.235 173.858 176.117 -0.041 0.000 1.041 218 I CA -1.898 59.340 61.300 -0.102 0.000 1.199 218 I CB 1.041 38.927 38.000 -0.190 0.000 1.370 218 I HN 0.237 nan 8.210 nan 0.000 0.470 219 P HA 0.128 nan 4.420 nan 0.000 0.276 219 P C -0.910 176.409 177.300 0.032 0.000 1.235 219 P CA 0.111 63.222 63.100 0.018 0.000 0.772 219 P CB 0.393 32.098 31.700 0.009 0.000 0.871 220 F N 4.247 124.173 119.950 -0.040 0.000 2.382 220 F HA 0.307 4.834 4.527 0.000 0.000 0.361 220 F C -0.584 175.186 175.800 -0.050 0.000 1.109 220 F CA -1.051 56.934 58.000 -0.024 0.000 1.031 220 F CB 0.866 39.855 39.000 -0.018 0.000 1.234 220 F HN -0.010 nan 8.300 nan 0.000 0.445 221 L N 4.651 126.006 121.223 0.219 0.000 2.276 221 L HA 0.253 4.593 4.340 0.000 0.000 0.286 221 L C -0.506 176.446 176.870 0.138 0.000 1.061 221 L CA -0.176 54.726 54.840 0.103 0.000 0.807 221 L CB 1.137 43.176 42.059 -0.034 0.000 1.177 221 L HN 0.545 nan 8.230 nan 0.000 0.429 222 D N 4.530 124.951 120.400 0.036 0.000 2.460 222 D HA 0.281 4.921 4.640 0.000 0.000 0.232 222 D C -0.639 175.632 176.300 -0.049 0.000 1.079 222 D CA -0.176 53.826 54.000 0.003 0.000 0.864 222 D CB 0.813 41.590 40.800 -0.038 0.000 1.048 222 D HN 0.427 nan 8.370 nan 0.000 0.523 223 I N 3.301 123.825 120.570 -0.077 0.000 2.371 223 I HA 0.465 4.635 4.170 0.000 0.000 0.282 223 I C 0.289 176.272 176.117 -0.222 0.000 1.031 223 I CA -0.396 60.842 61.300 -0.103 0.000 1.180 223 I CB 1.121 39.059 38.000 -0.104 0.000 1.336 223 I HN 0.490 nan 8.210 nan 0.000 0.467 224 A N 6.014 128.641 122.820 -0.322 0.000 2.303 224 A HA 0.216 4.536 4.320 0.000 0.000 0.217 224 A C 0.118 177.167 177.584 -0.892 0.000 1.205 224 A CA 0.369 51.994 52.037 -0.686 0.000 0.875 224 A CB 0.069 18.483 19.000 -0.977 0.000 0.910 224 A HN 0.760 nan 8.150 nan 0.000 0.501 225 Y N -0.454 119.751 120.300 -0.158 0.000 2.734 225 Y HA 0.295 4.845 4.550 -0.000 0.000 0.251 225 Y C 0.331 176.093 175.900 -0.229 0.000 1.049 225 Y CA -0.888 57.044 58.100 -0.280 0.000 1.103 225 Y CB -0.255 38.169 38.460 -0.060 0.000 1.201 225 Y HN 0.296 nan 8.280 nan 0.000 0.618 226 Q N 1.152 120.894 119.800 -0.097 0.000 2.247 226 Q HA 0.335 4.675 4.340 0.000 0.000 0.288 226 Q C 1.151 177.106 176.000 -0.076 0.000 1.079 226 Q CA 1.657 57.434 55.803 -0.042 0.000 0.932 226 Q CB 0.281 28.994 28.738 -0.042 0.000 1.133 226 Q HN 0.872 nan 8.270 nan 0.000 0.377 227 G N 3.443 112.246 108.800 0.004 0.000 2.218 227 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 227 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 227 G C 0.351 175.399 174.900 0.246 0.000 0.994 227 G CA -0.063 45.053 45.100 0.028 0.000 0.637 227 G HN 0.701 nan 8.290 nan 0.000 0.505 228 F N 1.418 121.378 119.950 0.016 0.000 2.765 228 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 228 F C 2.209 178.018 175.800 0.015 0.000 1.111 228 F CA 0.236 58.238 58.000 0.003 0.000 1.359 228 F CB 0.600 39.620 39.000 0.033 0.000 1.097 228 F HN 0.342 nan 8.300 nan 0.000 0.577 229 G N -0.052 108.877 108.800 0.215 0.000 2.534 229 G HA2 0.207 4.167 3.960 0.000 0.000 0.224 229 G HA3 0.207 4.167 3.960 0.000 0.000 0.224 229 G C 1.387 176.346 174.900 0.097 0.000 1.822 229 G CA 0.744 45.931 45.100 0.146 0.000 0.805 229 G HN 0.171 nan 8.290 nan 0.000 0.649 230 A N -1.086 121.790 122.820 0.094 0.000 2.169 230 A HA 0.622 4.942 4.320 0.000 0.000 0.210 230 A C 1.086 178.697 177.584 0.046 0.000 1.168 230 A CA 1.435 53.510 52.037 0.063 0.000 0.813 230 A CB -0.020 19.019 19.000 0.065 0.000 0.861 230 A HN 1.909 nan 8.150 nan 0.000 0.481 234 E N 0.950 121.169 120.200 0.032 0.000 2.028 234 E HA -0.110 4.240 4.350 0.000 0.000 0.190 234 E C 1.532 178.173 176.600 0.069 0.000 0.984 234 E CA 1.872 58.300 56.400 0.048 0.000 0.800 234 E CB -0.217 29.517 29.700 0.056 0.000 0.758 234 E HN 0.620 nan 8.360 nan 0.000 0.448 235 E N 1.258 121.504 120.200 0.076 0.000 2.130 235 E HA -0.174 4.176 4.350 0.000 0.000 0.196 235 E C 1.616 178.291 176.600 0.126 0.000 0.998 235 E CA 1.359 57.823 56.400 0.105 0.000 0.806 235 E CB -0.106 29.638 29.700 0.074 0.000 0.738 235 E HN 0.177 nan 8.360 nan 0.000 0.459 236 D N -0.555 119.900 120.400 0.092 0.000 2.317 236 D HA 0.015 4.655 4.640 0.000 0.000 0.211 236 D C 1.197 177.529 176.300 0.054 0.000 0.966 236 D CA 0.885 54.944 54.000 0.100 0.000 0.876 236 D CB 0.025 40.880 40.800 0.092 0.000 0.927 236 D HN 0.195 nan 8.370 nan 0.000 0.519 237 A N -0.373 122.455 122.820 0.014 0.000 2.278 237 A HA -0.041 4.279 4.320 0.000 0.000 0.212 237 A C 1.635 179.163 177.584 -0.093 0.000 1.213 237 A CA -0.189 51.799 52.037 -0.082 0.000 0.840 237 A CB -0.600 18.323 19.000 -0.128 0.000 0.866 237 A HN 0.200 nan 8.150 nan 0.000 0.489 238 Y N 0.992 121.233 120.300 -0.098 0.000 2.062 238 Y HA -0.358 4.192 4.550 -0.000 0.000 0.276 238 Y C 2.523 178.305 175.900 -0.197 0.000 1.189 238 Y CA 2.054 60.100 58.100 -0.091 0.000 1.130 238 Y CB -0.499 37.949 38.460 -0.021 0.000 0.959 238 Y HN 0.360 nan 8.280 nan 0.000 0.499 239 A N 0.009 122.587 122.820 -0.404 0.000 1.940 239 A HA -0.190 4.130 4.320 0.000 0.000 0.219 239 A C 2.288 179.579 177.584 -0.488 0.000 1.176 239 A CA 2.052 53.657 52.037 -0.720 0.000 0.631 239 A CB -1.158 16.979 19.000 -1.439 0.000 0.814 239 A HN 0.609 nan 8.150 nan 0.000 0.446 240 I N -0.401 119.932 120.570 -0.395 0.000 2.142 240 I HA -0.275 3.895 4.170 0.000 0.000 0.240 240 I C 2.683 178.659 176.117 -0.236 0.000 1.078 240 I CA 1.420 62.531 61.300 -0.316 0.000 1.343 240 I CB -0.354 37.400 38.000 -0.410 0.000 1.046 240 I HN 0.285 nan 8.210 nan 0.000 0.405 241 R N 1.276 121.615 120.500 -0.268 0.000 2.096 241 R HA -0.066 4.274 4.340 0.000 0.000 0.235 241 R C 2.309 178.535 176.300 -0.122 0.000 1.127 241 R CA 1.547 57.554 56.100 -0.154 0.000 0.968 241 R CB -0.966 29.289 30.300 -0.074 0.000 0.861 241 R HN 0.376 nan 8.270 nan 0.000 0.440 242 A N 1.608 124.219 122.820 -0.349 0.000 1.969 242 A HA -0.044 4.276 4.320 0.000 0.000 0.218 242 A C 2.284 179.803 177.584 -0.109 0.000 1.169 242 A CA 0.871 52.737 52.037 -0.285 0.000 0.635 242 A CB -0.398 18.295 19.000 -0.511 0.000 0.810 242 A HN 0.165 nan 8.150 nan 0.000 0.445 243 I N -0.415 120.083 120.570 -0.120 0.000 2.252 243 I HA -0.249 3.921 4.170 0.000 0.000 0.245 243 I C 2.977 179.087 176.117 -0.012 0.000 1.102 243 I CA 0.854 62.123 61.300 -0.050 0.000 1.385 243 I CB -0.311 37.649 38.000 -0.067 0.000 1.064 243 I HN 0.373 nan 8.210 nan 0.000 0.414 244 A N 0.266 123.085 122.820 -0.001 0.000 1.873 244 A HA -0.247 4.073 4.320 0.000 0.000 0.218 244 A C 2.471 180.115 177.584 0.099 0.000 1.193 244 A CA 2.457 54.490 52.037 -0.007 0.000 0.629 244 A CB -0.902 17.972 19.000 -0.210 0.000 0.826 244 A HN 0.390 nan 8.150 nan 0.000 0.447 245 S N -0.309 115.494 115.700 0.172 0.000 2.382 245 S HA -0.033 4.437 4.470 0.000 0.000 0.228 245 S C 2.086 176.714 174.600 0.047 0.000 1.027 245 S CA 1.103 59.379 58.200 0.127 0.000 0.991 245 S CB -0.403 62.849 63.200 0.086 0.000 0.823 245 S HN 0.820 nan 8.310 nan 0.000 0.469 246 A N 0.351 123.190 122.820 0.032 0.000 2.209 246 A HA 0.410 4.730 4.320 0.000 0.000 0.212 246 A C 1.743 179.334 177.584 0.013 0.000 1.158 246 A CA 0.979 53.029 52.037 0.022 0.000 0.742 246 A CB -0.922 18.092 19.000 0.025 0.000 0.790 246 A HN 0.928 nan 8.150 nan 0.000 0.472 247 G N -1.729 107.077 108.800 0.010 0.000 2.143 247 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 247 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 247 G C 0.048 174.944 174.900 -0.008 0.000 0.991 247 G CA 0.344 45.442 45.100 -0.003 0.000 0.689 247 G HN 1.005 nan 8.290 nan 0.000 0.522 248 L N 1.788 123.007 121.223 -0.006 0.000 2.313 248 L HA 0.650 4.990 4.340 0.000 0.000 0.282 248 L C -1.726 175.132 176.870 -0.021 0.000 1.092 248 L CA -2.370 52.465 54.840 -0.009 0.000 0.831 248 L CB 0.464 42.521 42.059 -0.003 0.000 1.159 248 L HN -0.078 nan 8.230 nan 0.000 0.442 249 P HA 0.473 nan 4.420 nan 0.000 0.269 249 P C -1.212 176.062 177.300 -0.043 0.000 1.209 249 P CA -0.170 62.913 63.100 -0.028 0.000 0.776 249 P CB 1.062 32.756 31.700 -0.010 0.000 0.876 250 A N 1.726 124.511 122.820 -0.059 0.000 2.586 250 A HA 0.707 5.027 4.320 0.000 0.000 0.290 250 A C -2.003 175.491 177.584 -0.150 0.000 1.086 250 A CA -0.430 51.553 52.037 -0.091 0.000 0.665 250 A CB 0.596 19.556 19.000 -0.065 0.000 1.279 250 A HN 0.324 nan 8.150 nan 0.000 0.423 251 L N -0.596 120.460 121.223 -0.279 0.000 2.333 251 L HA 0.846 5.186 4.340 0.000 0.000 0.263 251 L C -0.693 175.955 176.870 -0.370 0.000 1.014 251 L CA -0.813 53.757 54.840 -0.450 0.000 0.820 251 L CB 2.103 43.572 42.059 -0.982 0.000 1.352 251 L HN 0.489 nan 8.230 nan 0.000 0.421 252 V N -0.115 119.652 119.914 -0.246 0.000 2.567 252 V HA 0.492 4.612 4.120 0.000 0.000 0.298 252 V C -0.657 175.451 176.094 0.022 0.000 1.047 252 V CA -0.730 61.526 62.300 -0.074 0.000 0.880 252 V CB 1.834 33.583 31.823 -0.124 0.000 1.009 252 V HN 0.802 nan 8.190 nan 0.000 0.429 253 S N 4.186 120.003 115.700 0.195 0.000 2.499 253 S HA 0.610 5.080 4.470 0.000 0.000 0.279 253 S C -0.324 174.255 174.600 -0.034 0.000 1.219 253 S CA -0.805 57.471 58.200 0.127 0.000 1.062 253 S CB 1.169 64.498 63.200 0.214 0.000 0.978 253 S HN 0.892 nan 8.310 nan 0.000 0.489 254 N N 0.889 119.501 118.700 -0.145 0.000 2.292 254 N HA 0.470 5.210 4.740 0.000 0.000 0.303 254 N C -1.359 173.932 175.510 -0.365 0.000 1.140 254 N CA -0.650 52.229 53.050 -0.285 0.000 0.788 254 N CB 2.166 40.429 38.487 -0.374 0.000 1.361 254 N HN 0.554 nan 8.380 nan 0.000 0.489 255 S N 0.565 116.011 115.700 -0.424 0.000 2.536 255 S HA 0.580 5.050 4.470 0.000 0.000 0.298 255 S C -0.750 173.588 174.600 -0.436 0.000 1.083 255 S CA -0.758 57.221 58.200 -0.368 0.000 0.995 255 S CB 0.434 63.463 63.200 -0.285 0.000 1.058 255 S HN 0.495 nan 8.310 nan 0.000 0.488 256 F N 2.110 122.022 119.950 -0.064 0.000 2.647 256 F HA 0.251 4.778 4.527 0.000 0.000 0.300 256 F C 2.041 177.806 175.800 -0.059 0.000 1.106 256 F CA -0.480 57.519 58.000 -0.001 0.000 1.313 256 F CB 0.522 39.486 39.000 -0.059 0.000 1.007 256 F HN 0.511 nan 8.300 nan 0.000 0.536 257 S N 0.401 116.081 115.700 -0.034 0.000 2.368 257 S HA -0.146 4.324 4.470 0.000 0.000 0.224 257 S C 1.915 176.157 174.600 -0.597 0.000 1.029 257 S CA 1.369 59.437 58.200 -0.220 0.000 0.988 257 S CB -0.015 63.123 63.200 -0.105 0.000 0.838 257 S HN 0.283 nan 8.310 nan 0.000 0.462 258 K N 1.577 121.767 120.400 -0.350 0.000 2.099 258 K HA 0.246 4.566 4.320 0.000 0.000 0.203 258 K C 1.968 178.503 176.600 -0.108 0.000 1.047 258 K CA 0.672 56.820 56.287 -0.233 0.000 0.963 258 K CB -0.383 32.151 32.500 0.057 0.000 0.759 258 K HN 0.513 nan 8.250 nan 0.000 0.451 259 I N -2.552 117.938 120.570 -0.134 0.000 2.830 259 I HA 0.039 4.209 4.170 0.000 0.000 0.263 259 I C 0.760 176.959 176.117 0.137 0.000 1.230 259 I CA 1.256 62.512 61.300 -0.073 0.000 1.480 259 I CB -0.007 37.943 38.000 -0.084 0.000 1.095 259 I HN -0.091 nan 8.210 nan 0.000 0.455 260 F N 1.212 121.249 119.950 0.144 0.000 2.654 260 F HA 0.331 4.858 4.527 -0.000 0.000 0.303 260 F C 1.389 177.195 175.800 0.011 0.000 1.099 260 F CA -0.253 57.820 58.000 0.123 0.000 1.270 260 F CB 0.241 39.211 39.000 -0.050 0.000 1.024 260 F HN -0.065 nan 8.300 nan 0.000 0.548 261 S N 1.147 116.870 115.700 0.039 0.000 3.425 261 S HA -0.216 4.254 4.470 0.000 0.000 0.377 261 S C 0.844 175.448 174.600 0.008 0.000 0.989 261 S CA 0.420 58.598 58.200 -0.036 0.000 1.183 261 S CB -1.355 61.956 63.200 0.186 0.000 0.908 261 S HN 0.399 nan 8.310 nan 0.000 0.472 262 L N -0.357 120.808 121.223 -0.097 0.000 3.014 262 L HA 0.193 4.533 4.340 0.000 0.000 0.263 262 L C 1.362 178.261 176.870 0.048 0.000 1.207 262 L CA -0.380 54.484 54.840 0.040 0.000 1.017 262 L CB -0.037 42.054 42.059 0.053 0.000 1.360 262 L HN 0.395 nan 8.230 nan 0.000 0.560 263 Y N 0.971 121.345 120.300 0.123 0.000 2.143 263 Y HA -0.409 4.141 4.550 0.000 0.000 0.226 263 Y C 2.334 178.282 175.900 0.081 0.000 1.288 263 Y CA 2.065 60.221 58.100 0.093 0.000 0.998 263 Y CB -1.441 37.069 38.460 0.083 0.000 0.792 263 Y HN 0.270 nan 8.280 nan 0.000 0.532 264 G N -1.030 107.933 108.800 0.273 0.000 3.088 264 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 264 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 264 G C 0.982 175.961 174.900 0.131 0.000 1.173 264 G CA 0.287 45.489 45.100 0.170 0.000 0.779 264 G HN 0.344 nan 8.290 nan 0.000 0.540 265 E N 0.666 120.949 120.200 0.138 0.000 2.498 265 E HA 0.075 4.425 4.350 0.000 0.000 0.203 265 E C 0.254 176.892 176.600 0.063 0.000 1.013 265 E CA -0.372 56.104 56.400 0.126 0.000 0.927 265 E CB 0.440 30.262 29.700 0.202 0.000 1.012 265 E HN 0.134 nan 8.360 nan 0.000 0.482 266 R N 0.165 120.698 120.500 0.056 0.000 2.992 266 R HA -0.114 4.226 4.340 0.000 0.000 0.263 266 R C -0.256 176.038 176.300 -0.010 0.000 0.902 266 R CA 0.440 56.550 56.100 0.018 0.000 0.667 266 R CB -3.099 27.191 30.300 -0.017 0.000 1.504 266 R HN 0.052 nan 8.270 nan 0.000 0.489 267 V N -1.390 118.541 119.914 0.030 0.000 2.443 267 V HA 0.981 5.101 4.120 0.000 0.000 0.293 267 V C 0.788 176.981 176.094 0.164 0.000 1.021 267 V CA -0.075 62.268 62.300 0.072 0.000 0.848 267 V CB 2.281 34.160 31.823 0.094 0.000 0.998 267 V HN 0.625 nan 8.190 nan 0.000 0.424 268 G N 2.234 111.115 108.800 0.135 0.000 2.827 268 G HA2 0.898 4.858 3.960 0.000 0.000 0.296 268 G HA3 0.898 4.858 3.960 0.000 0.000 0.296 268 G C -0.579 174.392 174.900 0.119 0.000 1.362 268 G CA -0.420 44.695 45.100 0.025 0.000 0.809 268 G HN 1.292 nan 8.290 nan 0.000 0.522 269 G N -1.282 107.518 108.800 0.000 0.000 2.706 269 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 269 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 269 G C -2.071 172.840 174.900 0.018 0.000 1.403 269 G CA -0.529 44.599 45.100 0.047 0.000 0.954 269 G HN 1.077 nan 8.290 nan 0.000 0.500 270 L N 1.265 122.514 121.223 0.043 0.000 2.349 270 L HA 0.812 5.152 4.340 0.000 0.000 0.278 270 L C -0.397 176.460 176.870 -0.022 0.000 0.996 270 L CA -0.441 54.415 54.840 0.027 0.000 0.825 270 L CB 1.981 44.075 42.059 0.059 0.000 1.243 270 L HN 0.388 nan 8.230 nan 0.000 0.412 271 S N 3.858 119.528 115.700 -0.050 0.000 2.482 271 S HA 0.793 5.263 4.470 0.000 0.000 0.303 271 S C -0.872 173.673 174.600 -0.092 0.000 1.091 271 S CA -0.644 57.529 58.200 -0.045 0.000 1.057 271 S CB 1.910 65.128 63.200 0.030 0.000 1.031 271 S HN 0.411 nan 8.310 nan 0.000 0.485 272 V N 3.936 123.786 119.914 -0.107 0.000 2.378 272 V HA 0.371 4.491 4.120 0.000 0.000 0.288 272 V C -0.404 175.634 176.094 -0.094 0.000 1.016 272 V CA -0.532 61.689 62.300 -0.130 0.000 0.840 272 V CB 1.280 32.991 31.823 -0.186 0.000 0.994 272 V HN 0.890 nan 8.190 nan 0.000 0.431 273 M N 4.714 124.270 119.600 -0.074 0.000 2.135 273 M HA 0.357 4.837 4.480 0.000 0.000 0.345 273 M C -0.473 175.781 176.300 -0.076 0.000 1.340 273 M CA 0.137 55.383 55.300 -0.089 0.000 1.162 273 M CB 0.455 33.016 32.600 -0.066 0.000 1.570 273 M HN 0.606 nan 8.290 nan 0.000 0.454 274 C N 2.042 121.292 119.300 -0.084 0.000 2.423 274 C HA 0.301 4.761 4.460 0.000 0.000 0.378 274 C C 1.717 176.677 174.990 -0.049 0.000 1.244 274 C CA -0.664 58.323 59.018 -0.052 0.000 1.978 274 C CB 1.341 29.049 27.740 -0.053 0.000 2.252 274 C HN 0.816 nan 8.230 nan 0.000 0.526 275 E N 0.798 120.981 120.200 -0.028 0.000 2.152 275 E HA 0.013 4.363 4.350 0.000 0.000 0.192 275 E C -0.107 176.474 176.600 -0.031 0.000 0.983 275 E CA 1.245 57.631 56.400 -0.023 0.000 0.818 275 E CB -0.061 29.634 29.700 -0.008 0.000 0.758 275 E HN 0.868 nan 8.360 nan 0.000 0.467 276 D N -3.110 117.268 120.400 -0.036 0.000 2.692 276 D HA 0.466 5.106 4.640 0.000 0.000 0.303 276 D C 0.201 176.474 176.300 -0.045 0.000 1.278 276 D CA -0.240 53.737 54.000 -0.038 0.000 0.852 276 D CB 0.300 41.083 40.800 -0.027 0.000 1.375 276 D HN -0.107 nan 8.370 nan 0.000 0.453 277 A N -0.341 122.453 122.820 -0.043 0.000 1.902 277 A HA -0.198 4.122 4.320 0.000 0.000 0.217 277 A C 1.832 179.393 177.584 -0.038 0.000 1.181 277 A CA 1.702 53.712 52.037 -0.045 0.000 0.623 277 A CB -0.825 18.152 19.000 -0.038 0.000 0.818 277 A HN 0.635 nan 8.150 nan 0.000 0.443 278 E N 0.295 120.478 120.200 -0.029 0.000 2.110 278 E HA -0.140 4.210 4.350 0.000 0.000 0.193 278 E C 2.177 178.761 176.600 -0.027 0.000 0.988 278 E CA 1.202 57.587 56.400 -0.024 0.000 0.804 278 E CB -0.274 29.416 29.700 -0.018 0.000 0.745 278 E HN 0.485 nan 8.360 nan 0.000 0.458 279 A N 1.057 123.859 122.820 -0.029 0.000 1.930 279 A HA -0.028 4.292 4.320 0.000 0.000 0.217 279 A C 2.379 179.937 177.584 -0.043 0.000 1.175 279 A CA 1.770 53.789 52.037 -0.030 0.000 0.627 279 A CB -0.516 18.470 19.000 -0.023 0.000 0.815 279 A HN 0.330 nan 8.150 nan 0.000 0.443 280 A N -0.508 122.280 122.820 -0.053 0.000 1.969 280 A HA 0.177 4.497 4.320 0.000 0.000 0.218 280 A C 2.306 179.851 177.584 -0.065 0.000 1.169 280 A CA 1.693 53.688 52.037 -0.070 0.000 0.635 280 A CB -1.126 17.825 19.000 -0.082 0.000 0.810 280 A HN 0.660 nan 8.150 nan 0.000 0.445 281 G N -0.554 108.218 108.800 -0.048 0.000 2.408 281 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 281 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 281 G C 1.763 176.641 174.900 -0.037 0.000 1.150 281 G CA 0.833 45.910 45.100 -0.038 0.000 0.776 281 G HN 0.537 nan 8.290 nan 0.000 0.542 282 R N -0.393 120.085 120.500 -0.036 0.000 2.073 282 R HA 0.005 4.345 4.340 0.000 0.000 0.234 282 R C 2.713 178.987 176.300 -0.043 0.000 1.134 282 R CA 1.198 57.279 56.100 -0.032 0.000 0.952 282 R CB -0.494 29.787 30.300 -0.032 0.000 0.850 282 R HN 0.271 nan 8.270 nan 0.000 0.433 283 V N 1.204 121.077 119.914 -0.068 0.000 2.307 283 V HA -0.219 3.901 4.120 0.000 0.000 0.245 283 V C 2.175 178.161 176.094 -0.181 0.000 1.045 283 V CA 1.515 63.739 62.300 -0.126 0.000 1.024 283 V CB -0.507 31.222 31.823 -0.156 0.000 0.651 283 V HN 0.262 nan 8.190 nan 0.000 0.449 284 L N 1.515 122.657 121.223 -0.135 0.000 1.997 284 L HA -0.147 4.193 4.340 0.000 0.000 0.216 284 L C 2.356 179.181 176.870 -0.075 0.000 1.074 284 L CA 2.680 57.454 54.840 -0.111 0.000 0.763 284 L CB -1.397 40.619 42.059 -0.072 0.000 0.890 284 L HN 0.289 nan 8.230 nan 0.000 0.434 285 G N -1.393 107.381 108.800 -0.044 0.000 2.529 285 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 285 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 285 G C 1.418 176.324 174.900 0.009 0.000 1.177 285 G CA 0.832 45.924 45.100 -0.013 0.000 0.773 285 G HN 0.513 nan 8.290 nan 0.000 0.573 286 Q N -0.037 119.781 119.800 0.030 0.000 2.224 286 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 286 Q C 2.749 178.814 176.000 0.108 0.000 0.970 286 Q CA 0.544 56.433 55.803 0.142 0.000 0.865 286 Q CB -0.200 28.727 28.738 0.315 0.000 0.922 286 Q HN 0.538 nan 8.270 nan 0.000 0.445 287 L N -0.028 121.158 121.223 -0.062 0.000 2.109 287 L HA -0.143 4.197 4.340 0.000 0.000 0.207 287 L C 2.278 179.130 176.870 -0.030 0.000 1.086 287 L CA 0.988 55.774 54.840 -0.091 0.000 0.760 287 L CB -0.266 41.682 42.059 -0.186 0.000 0.910 287 L HN 0.123 nan 8.230 nan 0.000 0.437 288 K N 0.393 120.774 120.400 -0.033 0.000 2.057 288 K HA -0.117 4.203 4.320 0.000 0.000 0.207 288 K C 2.258 178.836 176.600 -0.038 0.000 1.049 288 K CA 1.361 57.624 56.287 -0.039 0.000 0.931 288 K CB -0.289 32.192 32.500 -0.032 0.000 0.714 288 K HN 0.244 nan 8.250 nan 0.000 0.440 289 A N 0.796 123.618 122.820 0.002 0.000 1.940 289 A HA -0.191 4.129 4.320 0.000 0.000 0.219 289 A C 2.155 179.744 177.584 0.008 0.000 1.176 289 A CA 2.166 54.211 52.037 0.014 0.000 0.631 289 A CB -0.962 18.073 19.000 0.060 0.000 0.814 289 A HN 0.285 nan 8.150 nan 0.000 0.446 290 T N -0.583 113.994 114.554 0.039 0.000 2.777 290 T HA -0.081 4.269 4.350 0.000 0.000 0.266 290 T C 1.866 176.533 174.700 -0.055 0.000 1.040 290 T CA 1.431 63.558 62.100 0.045 0.000 1.141 290 T CB -0.364 68.586 68.868 0.136 0.000 0.868 290 T HN 0.164 nan 8.240 nan 0.000 0.444 291 V N 1.344 121.179 119.914 -0.131 0.000 2.407 291 V HA -0.138 3.982 4.120 0.000 0.000 0.248 291 V C 2.601 178.461 176.094 -0.390 0.000 1.055 291 V CA 1.541 63.616 62.300 -0.374 0.000 1.049 291 V CB -0.567 31.044 31.823 -0.353 0.000 0.662 291 V HN 0.334 nan 8.190 nan 0.000 0.455 292 R N -0.095 120.273 120.500 -0.219 0.000 2.152 292 R HA -0.089 4.251 4.340 0.000 0.000 0.232 292 R C 2.272 178.491 176.300 -0.135 0.000 1.117 292 R CA 1.107 57.105 56.100 -0.172 0.000 0.981 292 R CB -0.084 30.151 30.300 -0.109 0.000 0.870 292 R HN 0.479 nan 8.270 nan 0.000 0.451 293 R N -0.496 119.940 120.500 -0.107 0.000 2.323 293 R HA 0.013 4.353 4.340 0.000 0.000 0.198 293 R C 1.021 177.282 176.300 -0.065 0.000 0.988 293 R CA 0.328 56.388 56.100 -0.067 0.000 1.041 293 R CB 0.026 30.305 30.300 -0.035 0.000 0.926 293 R HN 0.192 nan 8.270 nan 0.000 0.476 294 N N 0.058 118.686 118.700 -0.121 0.000 3.327 294 N HA -0.055 4.685 4.740 0.000 0.000 0.196 294 N C 0.595 176.089 175.510 -0.026 0.000 1.296 294 N CA 0.322 53.340 53.050 -0.054 0.000 1.122 294 N CB -0.049 38.435 38.487 -0.004 0.000 1.279 294 N HN 0.079 nan 8.380 nan 0.000 0.559 295 Y N -0.584 119.717 120.300 0.001 0.000 2.531 295 Y HA 0.608 5.158 4.550 -0.000 0.000 0.249 295 Y C 0.999 176.895 175.900 -0.006 0.000 1.168 295 Y CA 0.181 58.283 58.100 0.003 0.000 1.226 295 Y CB 0.119 38.586 38.460 0.010 0.000 1.177 295 Y HN 0.119 nan 8.280 nan 0.000 0.527 296 S N 0.122 115.608 115.700 -0.356 0.000 1.619 296 S HA -0.276 4.194 4.470 0.000 0.000 0.235 296 S C 0.415 174.901 174.600 -0.189 0.000 0.805 296 S CA 1.723 59.781 58.200 -0.236 0.000 1.403 296 S CB -1.793 61.323 63.200 -0.140 0.000 1.782 296 S HN 1.061 nan 8.310 nan 0.000 0.524 297 S N 1.262 116.985 115.700 0.037 0.000 2.537 297 S HA 0.696 5.166 4.470 0.000 0.000 0.271 297 S C -3.512 171.316 174.600 0.380 0.000 1.148 297 S CA -1.179 57.122 58.200 0.168 0.000 0.868 297 S CB 2.623 65.881 63.200 0.096 0.000 1.115 297 S HN 0.278 nan 8.310 nan 0.000 0.461 298 P HA 0.511 nan 4.420 nan 0.000 0.278 298 P C -2.706 174.626 177.300 0.053 0.000 1.258 298 P CA -1.562 61.615 63.100 0.128 0.000 0.811 298 P CB -0.527 31.201 31.700 0.047 0.000 1.063 299 P HA 0.090 nan 4.420 nan 0.000 0.272 299 P C 0.226 177.512 177.300 -0.024 0.000 1.240 299 P CA 0.033 63.136 63.100 0.004 0.000 0.791 299 P CB 0.693 32.392 31.700 -0.001 0.000 0.978 300 N N 0.339 119.046 118.700 0.013 0.000 2.428 300 N HA -0.058 4.682 4.740 0.000 0.000 0.181 300 N C 1.561 177.073 175.510 0.003 0.000 1.028 300 N CA 0.218 53.264 53.050 -0.005 0.000 0.877 300 N CB -0.677 37.821 38.487 0.019 0.000 1.064 300 N HN 0.320 nan 8.380 nan 0.000 0.434 301 F N 0.947 120.860 119.950 -0.063 0.000 2.021 301 F HA -0.163 4.364 4.527 0.000 0.000 0.297 301 F C 2.123 177.883 175.800 -0.067 0.000 1.152 301 F CA 2.380 60.352 58.000 -0.047 0.000 1.201 301 F CB -0.808 38.176 39.000 -0.027 0.000 0.951 301 F HN 0.130 nan 8.300 nan 0.000 0.504 302 G N -1.012 107.666 108.800 -0.204 0.000 2.471 302 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 302 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 302 G C 1.618 176.322 174.900 -0.328 0.000 1.125 302 G CA 0.604 45.499 45.100 -0.341 0.000 0.775 302 G HN 0.688 nan 8.290 nan 0.000 0.548 303 A N 0.095 122.730 122.820 -0.308 0.000 1.972 303 A HA -0.045 4.275 4.320 0.000 0.000 0.219 303 A C 2.271 179.738 177.584 -0.194 0.000 1.169 303 A CA 2.064 53.866 52.037 -0.392 0.000 0.635 303 A CB -0.275 18.328 19.000 -0.662 0.000 0.810 303 A HN 0.379 nan 8.150 nan 0.000 0.446 304 Q N -0.419 119.240 119.800 -0.236 0.000 2.123 304 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 304 Q C 1.937 177.783 176.000 -0.257 0.000 0.966 304 Q CA 1.633 57.318 55.803 -0.195 0.000 0.845 304 Q CB -0.387 28.247 28.738 -0.174 0.000 0.907 304 Q HN 0.387 nan 8.270 nan 0.000 0.439 305 V N -0.893 118.787 119.914 -0.391 0.000 2.244 305 V HA -0.227 3.893 4.120 0.000 0.000 0.244 305 V C 2.171 178.031 176.094 -0.390 0.000 1.042 305 V CA 1.625 63.693 62.300 -0.387 0.000 1.006 305 V CB -0.699 30.843 31.823 -0.468 0.000 0.641 305 V HN 0.189 nan 8.190 nan 0.000 0.446 306 V N 0.508 120.085 119.914 -0.561 0.000 2.282 306 V HA -0.314 3.806 4.120 0.000 0.000 0.249 306 V C 2.726 178.476 176.094 -0.573 0.000 1.057 306 V CA 2.263 64.015 62.300 -0.914 0.000 1.032 306 V CB -1.307 29.807 31.823 -1.181 0.000 0.645 306 V HN 0.568 nan 8.190 nan 0.000 0.447 307 A N -0.072 122.567 122.820 -0.302 0.000 1.877 307 A HA -0.129 4.191 4.320 0.000 0.000 0.216 307 A C 2.463 179.938 177.584 -0.181 0.000 1.186 307 A CA 2.233 54.151 52.037 -0.199 0.000 0.620 307 A CB -0.913 18.059 19.000 -0.048 0.000 0.822 307 A HN 0.600 nan 8.150 nan 0.000 0.443 308 A N -0.501 122.219 122.820 -0.167 0.000 1.873 308 A HA -0.093 4.227 4.320 0.000 0.000 0.218 308 A C 2.266 179.778 177.584 -0.121 0.000 1.193 308 A CA 2.085 54.047 52.037 -0.125 0.000 0.629 308 A CB -1.152 17.780 19.000 -0.114 0.000 0.826 308 A HN 0.445 nan 8.150 nan 0.000 0.447 309 V N 0.047 119.867 119.914 -0.156 0.000 2.287 309 V HA -0.270 3.850 4.120 0.000 0.000 0.248 309 V C 2.563 178.581 176.094 -0.126 0.000 1.053 309 V CA 2.126 64.362 62.300 -0.107 0.000 1.027 309 V CB -0.734 31.056 31.823 -0.055 0.000 0.646 309 V HN 0.576 nan 8.190 nan 0.000 0.447 310 L N 0.087 121.175 121.223 -0.224 0.000 2.217 310 L HA -0.050 4.290 4.340 0.000 0.000 0.211 310 L C 1.800 178.614 176.870 -0.094 0.000 1.107 310 L CA 1.068 55.796 54.840 -0.188 0.000 0.783 310 L CB -0.502 41.379 42.059 -0.297 0.000 0.919 310 L HN 0.400 nan 8.230 nan 0.000 0.442 311 N N -0.645 118.000 118.700 -0.092 0.000 2.322 311 N HA -0.005 4.735 4.740 0.000 0.000 0.194 311 N C -0.110 175.381 175.510 -0.032 0.000 1.126 311 N CA 0.327 53.346 53.050 -0.052 0.000 0.845 311 N CB 0.346 38.800 38.487 -0.055 0.000 0.976 311 N HN 0.293 nan 8.380 nan 0.000 0.475 312 D N 0.667 121.050 120.400 -0.028 0.000 2.391 312 D HA 0.060 4.700 4.640 0.000 0.000 0.245 312 D C 0.515 176.821 176.300 0.010 0.000 1.069 312 D CA -0.237 53.757 54.000 -0.010 0.000 0.831 312 D CB 2.246 43.039 40.800 -0.012 0.000 1.204 312 D HN 0.012 nan 8.370 nan 0.000 0.503 313 E N 2.819 123.028 120.200 0.015 0.000 2.072 313 E HA -0.144 4.206 4.350 0.000 0.000 0.191 313 E C 1.671 178.293 176.600 0.036 0.000 0.985 313 E CA 1.079 57.496 56.400 0.028 0.000 0.801 313 E CB 0.184 29.897 29.700 0.022 0.000 0.750 313 E HN 0.564 nan 8.360 nan 0.000 0.452 314 A N 1.015 123.852 122.820 0.029 0.000 1.873 314 A HA -0.121 4.199 4.320 0.000 0.000 0.215 314 A C 2.190 179.802 177.584 0.047 0.000 1.186 314 A CA 0.963 53.019 52.037 0.032 0.000 0.616 314 A CB -0.664 18.349 19.000 0.022 0.000 0.823 314 A HN 0.294 nan 8.150 nan 0.000 0.442 315 L N -0.565 120.685 121.223 0.045 0.000 2.012 315 L HA -0.241 4.099 4.340 0.000 0.000 0.210 315 L C 2.662 179.604 176.870 0.121 0.000 1.073 315 L CA 2.093 56.973 54.840 0.066 0.000 0.748 315 L CB -0.478 41.603 42.059 0.037 0.000 0.891 315 L HN 0.517 nan 8.230 nan 0.000 0.431 316 K N 0.371 120.838 120.400 0.113 0.000 2.032 316 K HA -0.224 4.096 4.320 0.000 0.000 0.209 316 K C 2.110 178.848 176.600 0.229 0.000 1.048 316 K CA 1.642 58.049 56.287 0.201 0.000 0.927 316 K CB -0.164 32.420 32.500 0.140 0.000 0.712 316 K HN 0.262 nan 8.250 nan 0.000 0.441 317 A N 0.352 123.246 122.820 0.123 0.000 1.902 317 A HA -0.173 4.147 4.320 0.000 0.000 0.217 317 A C 2.210 179.823 177.584 0.048 0.000 1.181 317 A CA 2.166 54.247 52.037 0.073 0.000 0.623 317 A CB -0.956 18.071 19.000 0.044 0.000 0.818 317 A HN 0.515 nan 8.150 nan 0.000 0.443 318 S N -1.720 114.020 115.700 0.066 0.000 2.355 318 S HA -0.214 4.256 4.470 0.000 0.000 0.222 318 S C 1.753 176.378 174.600 0.043 0.000 1.031 318 S CA 1.662 59.888 58.200 0.044 0.000 0.993 318 S CB -0.589 62.645 63.200 0.056 0.000 0.859 318 S HN 0.754 nan 8.310 nan 0.000 0.453 319 W N 1.973 123.220 121.300 -0.089 0.000 2.335 319 W HA -0.047 4.613 4.660 -0.000 0.000 0.311 319 W C 1.790 178.207 176.519 -0.170 0.000 1.213 319 W CA 1.544 58.786 57.345 -0.171 0.000 1.274 319 W CB -0.604 28.715 29.460 -0.235 0.000 1.148 319 W HN 0.315 nan 8.180 nan 0.000 0.498 320 L N 0.852 121.894 121.223 -0.302 0.000 2.131 320 L HA -0.220 4.120 4.340 0.000 0.000 0.210 320 L C 2.714 179.348 176.870 -0.392 0.000 1.092 320 L CA 1.819 56.339 54.840 -0.533 0.000 0.759 320 L CB -0.890 41.049 42.059 -0.200 0.000 0.903 320 L HN 0.033 nan 8.230 nan 0.000 0.435 321 K N 0.490 120.749 120.400 -0.234 0.000 2.062 321 K HA -0.226 4.094 4.320 0.000 0.000 0.205 321 K C 2.016 178.501 176.600 -0.192 0.000 1.051 321 K CA 1.467 57.655 56.287 -0.165 0.000 0.941 321 K CB 0.094 32.540 32.500 -0.090 0.000 0.719 321 K HN 0.233 nan 8.250 nan 0.000 0.440 322 E N 0.154 120.220 120.200 -0.223 0.000 2.106 322 E HA -0.133 4.217 4.350 0.000 0.000 0.192 322 E C 1.802 178.232 176.600 -0.284 0.000 0.984 322 E CA 0.929 57.205 56.400 -0.208 0.000 0.806 322 E CB 0.177 29.781 29.700 -0.160 0.000 0.750 322 E HN 0.095 nan 8.360 nan 0.000 0.458 323 V N 1.478 121.119 119.914 -0.454 0.000 2.407 323 V HA -0.209 3.911 4.120 0.000 0.000 0.248 323 V C 2.315 178.269 176.094 -0.233 0.000 1.055 323 V CA 1.761 63.819 62.300 -0.403 0.000 1.049 323 V CB -0.407 30.970 31.823 -0.743 0.000 0.662 323 V HN 0.298 nan 8.190 nan 0.000 0.455 324 E N -0.052 120.010 120.200 -0.230 0.000 2.150 324 E HA -0.181 4.169 4.350 0.000 0.000 0.193 324 E C 2.243 178.765 176.600 -0.129 0.000 0.985 324 E CA 0.912 57.224 56.400 -0.145 0.000 0.814 324 E CB -0.038 29.589 29.700 -0.121 0.000 0.752 324 E HN 0.708 nan 8.360 nan 0.000 0.466 325 E N 0.100 120.218 120.200 -0.138 0.000 2.077 325 E HA -0.175 4.175 4.350 0.000 0.000 0.193 325 E C 2.180 178.699 176.600 -0.135 0.000 0.989 325 E CA 1.141 57.476 56.400 -0.107 0.000 0.800 325 E CB -0.149 29.500 29.700 -0.084 0.000 0.746 325 E HN 0.257 nan 8.360 nan 0.000 0.452 326 M N 0.202 119.652 119.600 -0.250 0.000 2.086 326 M HA -0.154 4.326 4.480 0.000 0.000 0.261 326 M C 2.509 178.555 176.300 -0.424 0.000 1.067 326 M CA 1.356 56.364 55.300 -0.486 0.000 1.116 326 M CB -0.278 31.739 32.600 -0.973 0.000 1.348 326 M HN -0.016 nan 8.290 nan 0.000 0.407 327 R N 0.429 120.725 120.500 -0.340 0.000 2.097 327 R HA -0.189 4.151 4.340 0.000 0.000 0.236 327 R C 2.296 178.516 176.300 -0.133 0.000 1.135 327 R CA 2.610 58.579 56.100 -0.217 0.000 0.934 327 R CB -0.584 29.680 30.300 -0.060 0.000 0.846 327 R HN 0.549 nan 8.270 nan 0.000 0.431 328 T N -1.651 112.847 114.554 -0.094 0.000 2.867 328 T HA -0.130 4.220 4.350 0.000 0.000 0.268 328 T C 1.974 176.646 174.700 -0.048 0.000 1.057 328 T CA 1.143 63.208 62.100 -0.059 0.000 1.136 328 T CB -0.326 68.513 68.868 -0.049 0.000 0.874 328 T HN 0.300 nan 8.240 nan 0.000 0.466 329 R N 0.709 121.184 120.500 -0.042 0.000 2.092 329 R HA 0.070 4.410 4.340 0.000 0.000 0.231 329 R C 2.452 178.737 176.300 -0.025 0.000 1.119 329 R CA 1.213 57.306 56.100 -0.012 0.000 0.970 329 R CB -0.432 29.895 30.300 0.045 0.000 0.864 329 R HN 0.468 nan 8.270 nan 0.000 0.440 330 I N 0.946 121.491 120.570 -0.041 0.000 2.163 330 I HA -0.329 3.841 4.170 0.000 0.000 0.243 330 I C 2.261 178.346 176.117 -0.055 0.000 1.085 330 I CA 1.224 62.485 61.300 -0.065 0.000 1.347 330 I CB -0.257 37.669 38.000 -0.123 0.000 1.044 330 I HN 0.262 nan 8.210 nan 0.000 0.408 331 L N 0.484 121.677 121.223 -0.049 0.000 2.079 331 L HA -0.241 4.099 4.340 0.000 0.000 0.210 331 L C 2.755 179.605 176.870 -0.033 0.000 1.081 331 L CA 1.549 56.369 54.840 -0.034 0.000 0.752 331 L CB -0.670 41.373 42.059 -0.027 0.000 0.896 331 L HN 0.283 nan 8.230 nan 0.000 0.433 332 A N -1.145 121.653 122.820 -0.036 0.000 2.016 332 A HA -0.123 4.197 4.320 0.000 0.000 0.217 332 A C 2.230 179.787 177.584 -0.045 0.000 1.162 332 A CA 0.904 52.920 52.037 -0.036 0.000 0.662 332 A CB -0.181 18.799 19.000 -0.033 0.000 0.812 332 A HN 0.234 nan 8.150 nan 0.000 0.450 333 M N -0.070 119.499 119.600 -0.051 0.000 2.200 333 M HA -0.042 4.438 4.480 0.000 0.000 0.265 333 M C 2.107 178.369 176.300 -0.062 0.000 1.066 333 M CA 1.191 56.454 55.300 -0.063 0.000 1.127 333 M CB -1.167 31.391 32.600 -0.070 0.000 1.379 333 M HN 0.438 nan 8.290 nan 0.000 0.420 334 R N -0.183 120.288 120.500 -0.050 0.000 2.083 334 R HA -0.164 4.176 4.340 0.000 0.000 0.237 334 R C 2.196 178.465 176.300 -0.052 0.000 1.137 334 R CA 1.092 57.166 56.100 -0.045 0.000 0.951 334 R CB -0.482 29.802 30.300 -0.027 0.000 0.851 334 R HN 0.482 nan 8.270 nan 0.000 0.434 335 Q N 0.563 120.337 119.800 -0.044 0.000 2.050 335 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 335 Q C 2.039 178.006 176.000 -0.055 0.000 0.980 335 Q CA 1.201 56.979 55.803 -0.042 0.000 0.840 335 Q CB -0.084 28.635 28.738 -0.032 0.000 0.898 335 Q HN 0.296 nan 8.270 nan 0.000 0.424 336 E N 0.878 121.040 120.200 -0.063 0.000 2.051 336 E HA -0.133 4.217 4.350 0.000 0.000 0.192 336 E C 2.096 178.636 176.600 -0.101 0.000 0.991 336 E CA 0.492 56.847 56.400 -0.074 0.000 0.799 336 E CB -0.413 29.242 29.700 -0.074 0.000 0.748 336 E HN 0.191 nan 8.360 nan 0.000 0.449 337 L N 0.359 121.513 121.223 -0.114 0.000 2.079 337 L HA -0.155 4.185 4.340 0.000 0.000 0.210 337 L C 2.224 178.985 176.870 -0.181 0.000 1.081 337 L CA 1.302 56.049 54.840 -0.156 0.000 0.752 337 L CB -0.301 41.672 42.059 -0.144 0.000 0.896 337 L HN -0.061 nan 8.230 nan 0.000 0.433 338 V N -0.389 119.441 119.914 -0.139 0.000 2.548 338 V HA -0.236 3.884 4.120 0.000 0.000 0.249 338 V C 2.572 178.597 176.094 -0.115 0.000 1.055 338 V CA 1.792 64.009 62.300 -0.138 0.000 1.065 338 V CB -0.566 31.222 31.823 -0.059 0.000 0.681 338 V HN 0.540 nan 8.190 nan 0.000 0.462 339 K N 0.365 120.713 120.400 -0.087 0.000 2.002 339 K HA -0.166 4.154 4.320 0.000 0.000 0.209 339 K C 1.990 178.536 176.600 -0.090 0.000 1.048 339 K CA 2.002 58.249 56.287 -0.066 0.000 0.930 339 K CB -0.224 32.244 32.500 -0.053 0.000 0.714 339 K HN 0.318 nan 8.250 nan 0.000 0.438 340 V N 1.371 121.213 119.914 -0.120 0.000 2.515 340 V HA -0.201 3.919 4.120 0.000 0.000 0.250 340 V C 2.266 178.256 176.094 -0.174 0.000 1.058 340 V CA 1.032 63.255 62.300 -0.130 0.000 1.064 340 V CB -0.434 31.307 31.823 -0.138 0.000 0.675 340 V HN 0.285 nan 8.190 nan 0.000 0.461 341 L N 0.124 121.178 121.223 -0.282 0.000 2.141 341 L HA -0.063 4.277 4.340 0.000 0.000 0.209 341 L C 2.498 179.190 176.870 -0.297 0.000 1.094 341 L CA 1.687 56.242 54.840 -0.475 0.000 0.763 341 L CB -1.140 40.299 42.059 -1.034 0.000 0.908 341 L HN 0.316 nan 8.230 nan 0.000 0.437 342 S N -1.486 114.135 115.700 -0.133 0.000 2.388 342 S HA -0.132 4.338 4.470 0.000 0.000 0.223 342 S C 1.990 176.611 174.600 0.035 0.000 1.034 342 S CA 1.299 59.528 58.200 0.048 0.000 0.963 342 S CB -0.271 62.969 63.200 0.067 0.000 0.827 342 S HN 0.656 nan 8.310 nan 0.000 0.481 343 T N 0.666 115.214 114.554 -0.010 0.000 2.833 343 T HA -0.076 4.274 4.350 0.000 0.000 0.269 343 T C 1.614 176.314 174.700 0.001 0.000 1.054 343 T CA 1.560 63.657 62.100 -0.005 0.000 1.135 343 T CB -0.233 68.622 68.868 -0.020 0.000 0.869 343 T HN 0.234 nan 8.240 nan 0.000 0.466 344 E N 0.519 120.709 120.200 -0.017 0.000 2.112 344 E HA 0.231 4.581 4.350 0.000 0.000 0.190 344 E C 0.796 177.422 176.600 0.042 0.000 0.979 344 E CA 0.767 57.164 56.400 -0.006 0.000 0.814 344 E CB 0.057 29.731 29.700 -0.043 0.000 0.762 344 E HN 0.604 nan 8.360 nan 0.000 0.460 345 M N 0.616 120.271 119.600 0.091 0.000 2.693 345 M HA 0.219 4.699 4.480 0.000 0.000 0.224 345 M C -2.130 174.289 176.300 0.198 0.000 1.149 345 M CA -1.238 54.163 55.300 0.168 0.000 0.622 345 M CB 2.037 34.808 32.600 0.285 0.000 1.443 345 M HN -0.111 nan 8.290 nan 0.000 0.431 346 P HA -0.175 nan 4.420 nan 0.000 0.230 346 P C 0.836 178.189 177.300 0.089 0.000 1.158 346 P CA 1.255 64.419 63.100 0.106 0.000 0.769 346 P CB 0.030 31.768 31.700 0.063 0.000 0.807 347 E N 0.820 121.066 120.200 0.076 0.000 2.285 347 E HA -0.067 4.283 4.350 0.000 0.000 0.194 347 E C 0.505 177.114 176.600 0.015 0.000 0.997 347 E CA 0.248 56.672 56.400 0.040 0.000 0.845 347 E CB -0.119 29.599 29.700 0.029 0.000 0.782 347 E HN 0.262 nan 8.360 nan 0.000 0.491 348 R N 0.882 121.398 120.500 0.028 0.000 2.532 348 R HA 0.300 4.640 4.340 0.000 0.000 0.272 348 R C 0.102 176.269 176.300 -0.220 0.000 1.032 348 R CA -0.596 55.422 56.100 -0.135 0.000 1.089 348 R CB 0.570 30.737 30.300 -0.221 0.000 1.098 348 R HN -0.004 nan 8.270 nan 0.000 0.526 349 N N 1.679 120.141 118.700 -0.396 0.000 2.417 349 N HA 0.169 4.909 4.740 0.000 0.000 0.274 349 N C -1.052 174.252 175.510 -0.344 0.000 0.987 349 N CA -0.220 52.695 53.050 -0.225 0.000 0.912 349 N CB 0.815 39.239 38.487 -0.105 0.000 1.177 349 N HN 0.467 nan 8.380 nan 0.000 0.490 350 F N 0.988 121.001 119.950 0.106 0.000 2.735 350 F HA 0.269 4.796 4.527 0.000 0.000 0.308 350 F C 1.277 177.042 175.800 -0.058 0.000 1.112 350 F CA -0.536 57.493 58.000 0.048 0.000 1.235 350 F CB 0.664 39.651 39.000 -0.023 0.000 1.027 350 F HN 0.365 nan 8.300 nan 0.000 0.528 351 D N 0.147 120.642 120.400 0.159 0.000 2.190 351 D HA -0.266 4.374 4.640 0.000 0.000 0.200 351 D C 2.055 178.421 176.300 0.109 0.000 0.992 351 D CA 1.674 55.738 54.000 0.105 0.000 0.854 351 D CB -0.480 40.374 40.800 0.091 0.000 0.936 351 D HN 0.560 nan 8.370 nan 0.000 0.462 352 Y N -0.263 120.089 120.300 0.088 0.000 2.403 352 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 352 Y C 1.892 177.874 175.900 0.137 0.000 1.143 352 Y CA 0.658 58.816 58.100 0.096 0.000 1.257 352 Y CB -0.701 37.816 38.460 0.095 0.000 0.984 352 Y HN -0.056 nan 8.280 nan 0.000 0.550 353 L N 0.123 121.130 121.223 -0.360 0.000 2.558 353 L HA 0.095 4.435 4.340 0.000 0.000 0.225 353 L C 1.679 178.506 176.870 -0.071 0.000 1.128 353 L CA 0.167 54.847 54.840 -0.267 0.000 0.868 353 L CB 0.004 41.839 42.059 -0.373 0.000 1.006 353 L HN 0.363 nan 8.230 nan 0.000 0.454 354 L N -1.062 120.144 121.223 -0.028 0.000 2.463 354 L HA 0.091 4.431 4.340 0.000 0.000 0.219 354 L C 1.700 178.591 176.870 0.034 0.000 1.088 354 L CA 0.135 54.980 54.840 0.007 0.000 0.849 354 L CB -0.087 41.979 42.059 0.011 0.000 1.012 354 L HN 0.251 nan 8.230 nan 0.000 0.468 355 N N -0.299 118.436 118.700 0.059 0.000 2.395 355 N HA 0.009 4.749 4.740 0.000 0.000 0.175 355 N C 0.536 176.105 175.510 0.099 0.000 1.029 355 N CA 0.350 53.444 53.050 0.072 0.000 0.897 355 N CB 0.196 38.729 38.487 0.077 0.000 0.991 355 N HN 0.365 nan 8.380 nan 0.000 0.441 356 Q N 0.531 120.410 119.800 0.132 0.000 2.368 356 Q HA 0.339 4.679 4.340 0.000 0.000 0.237 356 Q C -0.155 175.927 176.000 0.135 0.000 0.987 356 Q CA 0.225 56.132 55.803 0.172 0.000 0.896 356 Q CB 1.109 29.991 28.738 0.241 0.000 1.241 356 Q HN 0.032 nan 8.270 nan 0.000 0.485 357 R N 0.143 120.738 120.500 0.157 0.000 2.725 357 R HA 0.718 5.058 4.340 0.000 0.000 0.277 357 R C -0.409 175.966 176.300 0.124 0.000 0.987 357 R CA -0.310 55.867 56.100 0.129 0.000 0.901 357 R CB 2.057 32.447 30.300 0.151 0.000 1.207 357 R HN 0.908 nan 8.270 nan 0.000 0.463 358 G N 1.052 109.892 108.800 0.068 0.000 2.447 358 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 358 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 358 G C 0.280 175.099 174.900 -0.135 0.000 1.261 358 G CA -0.411 44.692 45.100 0.005 0.000 1.000 358 G HN 0.489 nan 8.290 nan 0.000 0.515 359 M N -0.227 119.137 119.600 -0.393 0.000 2.556 359 M HA 0.332 4.812 4.480 0.000 0.000 0.245 359 M C 0.085 175.984 176.300 -0.668 0.000 1.128 359 M CA 1.015 55.954 55.300 -0.601 0.000 1.069 359 M CB -0.002 32.018 32.600 -0.967 0.000 1.469 359 M HN 0.225 nan 8.290 nan 0.000 0.494 360 F N -0.991 118.949 119.950 -0.015 0.000 2.561 360 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 360 F C 0.136 176.006 175.800 0.117 0.000 1.065 360 F CA -0.889 57.146 58.000 0.057 0.000 0.934 360 F CB 1.925 40.956 39.000 0.052 0.000 1.215 360 F HN -0.337 nan 8.300 nan 0.000 0.471 361 S N 0.891 116.822 115.700 0.384 0.000 2.547 361 S HA 0.393 4.864 4.470 0.000 0.000 0.281 361 S C -1.579 173.274 174.600 0.422 0.000 1.118 361 S CA -0.580 57.834 58.200 0.355 0.000 0.947 361 S CB 0.922 64.279 63.200 0.262 0.000 1.053 361 S HN 0.540 nan 8.310 nan 0.000 0.482 362 Y N 2.411 122.826 120.300 0.192 0.000 2.404 362 Y HA 0.112 4.662 4.550 0.000 0.000 0.344 362 Y C 2.062 178.121 175.900 0.264 0.000 0.995 362 Y CA -0.112 58.042 58.100 0.090 0.000 1.201 362 Y CB 0.867 39.188 38.460 -0.231 0.000 1.151 362 Y HN 0.869 nan 8.280 nan 0.000 0.517 363 T N -0.632 114.013 114.554 0.153 0.000 3.043 363 T HA 0.141 4.491 4.350 0.000 0.000 0.263 363 T C 1.563 176.359 174.700 0.160 0.000 1.094 363 T CA 0.657 62.884 62.100 0.212 0.000 1.127 363 T CB 0.134 68.969 68.868 -0.055 0.000 0.905 363 T HN 0.994 nan 8.240 nan 0.000 0.490 364 G N 0.711 109.506 108.800 -0.009 0.000 2.175 364 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 364 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 364 G C -0.168 174.680 174.900 -0.087 0.000 0.982 364 G CA -0.016 45.059 45.100 -0.041 0.000 0.641 364 G HN 0.513 nan 8.290 nan 0.000 0.527 365 L N 1.853 122.993 121.223 -0.139 0.000 2.453 365 L HA 0.680 5.020 4.340 0.000 0.000 0.261 365 L C 1.411 178.203 176.870 -0.130 0.000 1.179 365 L CA 0.123 54.876 54.840 -0.146 0.000 0.813 365 L CB 1.253 43.183 42.059 -0.215 0.000 1.110 365 L HN 0.596 nan 8.230 nan 0.000 0.466 366 S N 0.369 116.014 115.700 -0.092 0.000 2.730 366 S HA 0.637 5.107 4.470 0.000 0.000 0.284 366 S C 1.064 175.626 174.600 -0.063 0.000 1.153 366 S CA -0.180 57.978 58.200 -0.070 0.000 0.995 366 S CB 1.124 64.298 63.200 -0.043 0.000 1.058 366 S HN 0.701 nan 8.310 nan 0.000 0.552 367 A N 1.314 124.106 122.820 -0.047 0.000 1.892 367 A HA 0.031 4.351 4.320 0.000 0.000 0.218 367 A C 2.416 179.984 177.584 -0.026 0.000 1.188 367 A CA 2.333 54.349 52.037 -0.035 0.000 0.631 367 A CB -1.849 17.137 19.000 -0.023 0.000 0.822 367 A HN 1.421 nan 8.150 nan 0.000 0.447 368 A N -0.913 121.895 122.820 -0.020 0.000 1.883 368 A HA -0.266 4.054 4.320 0.000 0.000 0.217 368 A C 2.141 179.722 177.584 -0.006 0.000 1.186 368 A CA 1.874 53.905 52.037 -0.010 0.000 0.624 368 A CB -0.690 18.307 19.000 -0.006 0.000 0.822 368 A HN 0.678 nan 8.150 nan 0.000 0.444 369 Q N -0.676 119.115 119.800 -0.015 0.000 2.167 369 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 369 Q C 2.135 178.126 176.000 -0.015 0.000 0.970 369 Q CA 1.437 57.232 55.803 -0.013 0.000 0.855 369 Q CB -0.293 28.418 28.738 -0.044 0.000 0.911 369 Q HN 0.514 nan 8.270 nan 0.000 0.438 370 V N 1.222 121.115 119.914 -0.034 0.000 2.307 370 V HA -0.249 3.871 4.120 0.000 0.000 0.245 370 V C 1.712 177.793 176.094 -0.022 0.000 1.045 370 V CA 1.836 64.118 62.300 -0.031 0.000 1.024 370 V CB -0.474 31.325 31.823 -0.040 0.000 0.651 370 V HN 0.323 nan 8.190 nan 0.000 0.449 371 D N -0.141 120.246 120.400 -0.021 0.000 2.106 371 D HA -0.214 4.426 4.640 0.000 0.000 0.191 371 D C 2.369 178.659 176.300 -0.015 0.000 0.997 371 D CA 1.540 55.523 54.000 -0.027 0.000 0.834 371 D CB -0.246 40.544 40.800 -0.017 0.000 0.956 371 D HN 0.267 nan 8.370 nan 0.000 0.448 372 R N -0.186 120.328 120.500 0.024 0.000 2.120 372 R HA -0.122 4.218 4.340 0.000 0.000 0.234 372 R C 2.106 178.500 176.300 0.157 0.000 1.123 372 R CA 0.531 56.674 56.100 0.073 0.000 0.975 372 R CB -0.207 30.156 30.300 0.105 0.000 0.866 372 R HN 0.106 nan 8.270 nan 0.000 0.446 373 L N 0.961 122.270 121.223 0.143 0.000 2.201 373 L HA -0.126 4.214 4.340 0.000 0.000 0.212 373 L C 2.253 179.201 176.870 0.130 0.000 1.105 373 L CA 1.707 56.678 54.840 0.218 0.000 0.775 373 L CB -0.453 41.685 42.059 0.131 0.000 0.913 373 L HN 0.219 nan 8.230 nan 0.000 0.440 374 R N -1.608 118.857 120.500 -0.058 0.000 2.105 374 R HA 0.008 4.348 4.340 0.000 0.000 0.214 374 R C 2.010 178.212 176.300 -0.163 0.000 1.091 374 R CA 0.894 56.828 56.100 -0.276 0.000 1.007 374 R CB -0.746 29.089 30.300 -0.774 0.000 0.912 374 R HN 0.079 nan 8.270 nan 0.000 0.450 375 E N 0.727 120.866 120.200 -0.101 0.000 2.072 375 E HA -0.146 4.204 4.350 0.000 0.000 0.191 375 E C 1.721 178.265 176.600 -0.093 0.000 0.985 375 E CA 1.615 57.969 56.400 -0.076 0.000 0.801 375 E CB 0.114 29.780 29.700 -0.057 0.000 0.750 375 E HN 0.563 nan 8.360 nan 0.000 0.452 376 E N -1.774 118.355 120.200 -0.118 0.000 2.127 376 E HA 0.003 4.353 4.350 0.000 0.000 0.191 376 E C 0.758 177.087 176.600 -0.451 0.000 0.964 376 E CA 0.337 56.535 56.400 -0.336 0.000 0.832 376 E CB 0.201 29.618 29.700 -0.472 0.000 0.790 376 E HN 0.243 nan 8.360 nan 0.000 0.465 377 F N -0.732 119.215 119.950 -0.006 0.000 2.682 377 F HA 0.319 4.846 4.527 0.000 0.000 0.308 377 F C 1.254 177.073 175.800 0.031 0.000 1.093 377 F CA 0.448 58.456 58.000 0.013 0.000 1.244 377 F CB 1.376 40.391 39.000 0.025 0.000 1.052 377 F HN 0.099 nan 8.300 nan 0.000 0.573 378 G N 1.251 110.145 108.800 0.157 0.000 2.203 378 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 378 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 378 G C -0.152 174.945 174.900 0.328 0.000 1.012 378 G CA 0.345 45.569 45.100 0.206 0.000 0.749 378 G HN 0.188 nan 8.290 nan 0.000 0.512 379 V N 0.524 120.578 119.914 0.233 0.000 2.357 379 V HA 0.550 4.670 4.120 0.000 0.000 0.284 379 V C -0.464 175.749 176.094 0.198 0.000 1.018 379 V CA -0.965 61.489 62.300 0.256 0.000 0.841 379 V CB 1.226 33.155 31.823 0.178 0.000 0.991 379 V HN 0.235 nan 8.190 nan 0.000 0.437 380 Y N 5.860 126.257 120.300 0.161 0.000 2.342 380 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 380 Y C 0.202 176.160 175.900 0.097 0.000 0.965 380 Y CA -0.397 57.784 58.100 0.134 0.000 1.159 380 Y CB 1.277 39.810 38.460 0.123 0.000 1.157 380 Y HN 0.438 nan 8.280 nan 0.000 0.486 381 L N 4.167 125.499 121.223 0.182 0.000 2.235 381 L HA 0.639 4.979 4.340 0.000 0.000 0.260 381 L C 0.010 176.950 176.870 0.115 0.000 1.025 381 L CA -1.508 53.420 54.840 0.147 0.000 0.836 381 L CB 1.855 43.976 42.059 0.104 0.000 1.395 381 L HN 0.489 nan 8.230 nan 0.000 0.443 382 I N -1.608 119.016 120.570 0.089 0.000 2.934 382 I HA 0.441 4.611 4.170 0.000 0.000 0.315 382 I C 1.185 177.310 176.117 0.013 0.000 0.997 382 I CA -0.554 60.784 61.300 0.063 0.000 1.184 382 I CB 1.510 39.551 38.000 0.069 0.000 1.400 382 I HN 0.707 nan 8.210 nan 0.000 0.549 383 A N 2.213 125.038 122.820 0.007 0.000 2.070 383 A HA -0.140 4.180 4.320 0.000 0.000 0.220 383 A C 2.183 179.734 177.584 -0.054 0.000 1.159 383 A CA 1.914 53.941 52.037 -0.018 0.000 0.656 383 A CB -1.132 17.865 19.000 -0.005 0.000 0.800 383 A HN 0.949 nan 8.150 nan 0.000 0.453 384 S N -2.242 113.418 115.700 -0.067 0.000 2.522 384 S HA 0.349 4.819 4.470 0.000 0.000 0.227 384 S C 1.463 175.858 174.600 -0.342 0.000 0.986 384 S CA 1.090 59.201 58.200 -0.148 0.000 0.929 384 S CB -0.201 62.965 63.200 -0.056 0.000 0.769 384 S HN 1.852 nan 8.310 nan 0.000 0.529 385 G N 1.289 109.943 108.800 -0.243 0.000 2.176 385 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 385 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 385 G C 0.081 174.835 174.900 -0.243 0.000 0.986 385 G CA -0.073 44.859 45.100 -0.280 0.000 0.643 385 G HN 0.682 nan 8.290 nan 0.000 0.522 386 R N 1.096 121.501 120.500 -0.157 0.000 2.449 386 R HA 0.493 4.833 4.340 0.000 0.000 0.296 386 R C 0.932 177.326 176.300 0.156 0.000 1.047 386 R CA 0.092 56.242 56.100 0.083 0.000 1.018 386 R CB 0.023 30.425 30.300 0.170 0.000 0.962 386 R HN 0.541 nan 8.270 nan 0.000 0.428 387 M N 4.271 124.012 119.600 0.235 0.000 2.364 387 M HA 0.294 4.774 4.480 0.000 0.000 0.334 387 M C -0.930 175.566 176.300 0.328 0.000 1.107 387 M CA -0.737 54.718 55.300 0.258 0.000 0.988 387 M CB 1.796 34.549 32.600 0.254 0.000 1.673 387 M HN 0.576 nan 8.290 nan 0.000 0.441 388 C N 4.973 124.444 119.300 0.286 0.000 2.416 388 C HA 0.336 4.796 4.460 0.000 0.000 0.355 388 C C 1.616 176.627 174.990 0.035 0.000 1.211 388 C CA -0.420 58.691 59.018 0.154 0.000 1.699 388 C CB -0.606 27.230 27.740 0.159 0.000 2.310 388 C HN 0.897 nan 8.230 nan 0.000 0.539 389 V N 5.829 125.731 119.914 -0.021 0.000 2.720 389 V HA -0.149 3.971 4.120 0.000 0.000 0.256 389 V C 2.509 178.554 176.094 -0.082 0.000 1.082 389 V CA 2.204 64.483 62.300 -0.037 0.000 1.101 389 V CB -0.999 30.802 31.823 -0.036 0.000 0.693 389 V HN 1.010 nan 8.190 nan 0.000 0.479 390 A N 0.671 123.422 122.820 -0.115 0.000 2.066 390 A HA 0.037 4.357 4.320 0.000 0.000 0.218 390 A C 2.331 179.858 177.584 -0.096 0.000 1.157 390 A CA 1.339 53.283 52.037 -0.156 0.000 0.670 390 A CB -0.770 18.112 19.000 -0.197 0.000 0.804 390 A HN 0.523 nan 8.150 nan 0.000 0.453 391 G N -0.256 108.524 108.800 -0.034 0.000 2.471 391 G HA2 0.125 4.085 3.960 0.000 0.000 0.219 391 G HA3 0.125 4.085 3.960 0.000 0.000 0.219 391 G C 0.652 175.451 174.900 -0.169 0.000 1.125 391 G CA 0.156 45.176 45.100 -0.134 0.000 0.775 391 G HN 0.454 nan 8.290 nan 0.000 0.548 392 L N 1.365 122.515 121.223 -0.122 0.000 2.397 392 L HA 0.396 4.736 4.340 0.000 0.000 0.271 392 L C -0.038 176.759 176.870 -0.122 0.000 1.148 392 L CA -0.712 54.055 54.840 -0.122 0.000 0.825 392 L CB 0.920 42.913 42.059 -0.109 0.000 1.117 392 L HN 0.327 nan 8.230 nan 0.000 0.456 393 N N -1.759 116.874 118.700 -0.112 0.000 2.825 393 N HA 0.240 4.980 4.740 0.000 0.000 0.253 393 N C 0.341 175.803 175.510 -0.079 0.000 1.426 393 N CA -0.335 52.660 53.050 -0.092 0.000 0.851 393 N CB 0.702 39.133 38.487 -0.094 0.000 1.470 393 N HN 0.479 nan 8.380 nan 0.000 0.517 394 T N -3.821 110.696 114.554 -0.063 0.000 2.833 394 T HA -0.100 4.250 4.350 0.000 0.000 0.269 394 T C 1.480 176.146 174.700 -0.057 0.000 1.054 394 T CA 1.164 63.230 62.100 -0.057 0.000 1.135 394 T CB -0.660 68.182 68.868 -0.044 0.000 0.869 394 T HN 0.709 nan 8.240 nan 0.000 0.466 395 A N 2.140 124.928 122.820 -0.054 0.000 2.238 395 A HA 0.198 4.518 4.320 0.000 0.000 0.208 395 A C 1.908 179.458 177.584 -0.057 0.000 1.177 395 A CA 0.854 52.861 52.037 -0.049 0.000 0.804 395 A CB -0.504 18.472 19.000 -0.040 0.000 0.823 395 A HN 0.762 nan 8.150 nan 0.000 0.482 396 N N -2.255 116.401 118.700 -0.073 0.000 2.166 396 N HA -0.026 4.714 4.740 0.000 0.000 0.222 396 N C 0.956 176.399 175.510 -0.111 0.000 1.282 396 N CA 0.766 53.767 53.050 -0.082 0.000 0.890 396 N CB -0.461 37.979 38.487 -0.079 0.000 1.114 396 N HN 0.006 nan 8.380 nan 0.000 0.494 397 V N 1.268 121.113 119.914 -0.115 0.000 2.287 397 V HA -0.258 3.862 4.120 0.000 0.000 0.248 397 V C 2.408 178.399 176.094 -0.171 0.000 1.053 397 V CA 2.754 64.967 62.300 -0.145 0.000 1.027 397 V CB -0.473 31.277 31.823 -0.121 0.000 0.646 397 V HN 0.564 nan 8.190 nan 0.000 0.447 398 Q N -0.291 119.429 119.800 -0.134 0.000 2.119 398 Q HA -0.249 4.091 4.340 0.000 0.000 0.201 398 Q C 2.431 178.346 176.000 -0.142 0.000 0.972 398 Q CA 1.963 57.688 55.803 -0.130 0.000 0.847 398 Q CB -0.301 28.382 28.738 -0.091 0.000 0.903 398 Q HN 0.677 nan 8.270 nan 0.000 0.433 399 R N -0.434 119.992 120.500 -0.124 0.000 2.115 399 R HA -0.083 4.257 4.340 0.000 0.000 0.230 399 R C 1.970 178.153 176.300 -0.196 0.000 1.111 399 R CA 1.244 57.275 56.100 -0.115 0.000 0.976 399 R CB -0.026 30.239 30.300 -0.059 0.000 0.870 399 R HN 0.194 nan 8.270 nan 0.000 0.445 400 V N 0.992 120.747 119.914 -0.264 0.000 2.427 400 V HA -0.165 3.955 4.120 0.000 0.000 0.248 400 V C 2.429 178.112 176.094 -0.685 0.000 1.051 400 V CA 1.749 63.768 62.300 -0.469 0.000 1.048 400 V CB -0.455 31.077 31.823 -0.484 0.000 0.666 400 V HN 0.539 nan 8.190 nan 0.000 0.456 401 A N -0.260 122.279 122.820 -0.467 0.000 1.877 401 A HA -0.224 4.096 4.320 0.000 0.000 0.216 401 A C 2.313 179.743 177.584 -0.256 0.000 1.186 401 A CA 1.835 53.644 52.037 -0.380 0.000 0.620 401 A CB -0.406 18.435 19.000 -0.266 0.000 0.822 401 A HN 0.500 nan 8.150 nan 0.000 0.443 402 K N -0.438 119.829 120.400 -0.222 0.000 2.097 402 K HA -0.060 4.260 4.320 0.000 0.000 0.206 402 K C 2.307 178.757 176.600 -0.251 0.000 1.049 402 K CA 1.069 57.253 56.287 -0.171 0.000 0.933 402 K CB -0.306 32.121 32.500 -0.121 0.000 0.717 402 K HN 0.451 nan 8.250 nan 0.000 0.442 403 A N 1.121 123.724 122.820 -0.362 0.000 1.898 403 A HA -0.138 4.182 4.320 0.000 0.000 0.216 403 A C 1.886 179.289 177.584 -0.302 0.000 1.181 403 A CA 1.151 52.796 52.037 -0.654 0.000 0.620 403 A CB -0.542 18.133 19.000 -0.541 0.000 0.819 403 A HN 0.132 nan 8.150 nan 0.000 0.442 404 F N 0.220 120.000 119.950 -0.284 0.000 2.134 404 F HA -0.093 4.434 4.527 0.000 0.000 0.299 404 F C 2.815 178.533 175.800 -0.136 0.000 1.097 404 F CA 0.384 58.283 58.000 -0.168 0.000 1.264 404 F CB -1.159 37.769 39.000 -0.120 0.000 1.001 404 F HN 0.295 nan 8.300 nan 0.000 0.479 405 A N -0.192 122.658 122.820 0.051 0.000 1.898 405 A HA 0.226 4.546 4.320 0.000 0.000 0.216 405 A C 1.798 179.364 177.584 -0.030 0.000 1.181 405 A CA 0.947 52.993 52.037 0.015 0.000 0.620 405 A CB -1.145 17.850 19.000 -0.009 0.000 0.819 405 A HN 0.219 nan 8.150 nan 0.000 0.442 409 M N 0.000 119.617 119.600 0.029 0.000 2.572 409 M HA 0.000 4.480 4.480 0.000 0.000 0.227 409 M CA 0.000 55.319 55.300 0.032 0.000 0.988 409 M CB 0.000 32.631 32.600 0.052 0.000 1.302 409 M HN 0.000 nan 8.290 nan 0.000 0.411