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_C 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 AXAVM 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 -0.439 0.000 1.140 5 M CA 0.000 55.023 55.300 -0.462 0.000 0.988 5 M CB 0.000 32.124 32.600 -0.793 0.000 1.302 6 F N 0.978 120.931 119.950 0.005 0.000 2.645 6 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 6 F C 1.351 177.156 175.800 0.007 0.000 1.115 6 F CA -0.189 57.814 58.000 0.006 0.000 1.355 6 F CB 0.045 39.050 39.000 0.007 0.000 1.026 6 F HN 0.193 nan 8.300 nan 0.000 0.536 7 Q N 0.769 120.633 119.800 0.106 0.000 2.226 7 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 7 Q C 1.421 177.463 176.000 0.071 0.000 0.975 7 Q CA 1.196 57.043 55.803 0.074 0.000 0.866 7 Q CB -0.133 28.623 28.738 0.031 0.000 0.915 7 Q HN 0.329 nan 8.270 nan 0.000 0.440 8 K N -0.237 120.208 120.400 0.075 0.000 2.387 8 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 8 K C -0.554 176.089 176.600 0.072 0.000 1.022 8 K CA -0.094 56.230 56.287 0.061 0.000 1.128 8 K CB 0.874 33.400 32.500 0.043 0.000 0.853 8 K HN -0.065 nan 8.250 nan 0.000 0.523 9 V N 4.798 124.771 119.914 0.100 0.000 2.302 9 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 9 V C 0.122 176.252 176.094 0.061 0.000 1.160 9 V CA -0.522 61.828 62.300 0.082 0.000 1.127 9 V CB -0.936 30.942 31.823 0.092 0.000 1.253 9 V HN 0.349 nan 8.190 nan 0.000 0.496 10 D N 3.714 124.146 120.400 0.053 0.000 2.525 10 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 10 D C 0.523 176.862 176.300 0.064 0.000 1.137 10 D CA -0.069 53.962 54.000 0.052 0.000 0.868 10 D CB 1.384 42.213 40.800 0.049 0.000 1.180 10 D HN 0.506 nan 8.370 nan 0.000 0.465 11 A N 2.319 125.175 122.820 0.060 0.000 2.587 11 A HA -0.007 4.313 4.320 -0.000 0.000 0.233 11 A C -0.308 177.352 177.584 0.128 0.000 1.049 11 A CA -0.124 51.957 52.037 0.072 0.000 0.754 11 A CB -0.260 18.763 19.000 0.039 0.000 0.977 11 A HN 0.598 nan 8.150 nan 0.000 0.509 12 Y N 2.802 123.097 120.300 -0.007 0.000 2.359 12 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 12 Y C 1.132 177.029 175.900 -0.005 0.000 1.058 12 Y CA -0.780 57.315 58.100 -0.009 0.000 1.244 12 Y CB 0.709 39.161 38.460 -0.014 0.000 1.187 12 Y HN 0.773 nan 8.280 nan 0.000 0.510 13 A N 4.649 127.306 122.820 -0.270 0.000 2.024 13 A HA 0.275 4.595 4.320 -0.000 0.000 0.220 13 A C 1.292 178.502 177.584 -0.623 0.000 1.164 13 A CA 1.377 53.206 52.037 -0.346 0.000 0.643 13 A CB -1.301 17.585 19.000 -0.191 0.000 0.806 13 A HN 1.837 nan 8.150 nan 0.000 0.451 14 G N -1.306 106.594 108.800 -1.500 0.000 2.629 14 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 14 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 14 G C -0.885 173.652 174.900 -0.604 0.000 1.232 14 G CA -0.124 44.319 45.100 -1.095 0.000 0.803 14 G HN 0.377 nan 8.290 nan 0.000 0.638 15 D N 1.938 122.220 120.400 -0.197 0.000 2.342 15 D HA 0.280 4.920 4.640 -0.000 0.000 0.260 15 D C -0.121 176.160 176.300 -0.032 0.000 1.278 15 D CA -1.258 52.740 54.000 -0.003 0.000 0.910 15 D CB 1.305 42.156 40.800 0.084 0.000 1.079 15 D HN 0.101 nan 8.370 nan 0.000 0.496 16 P HA -0.157 nan 4.420 nan 0.000 0.217 16 P C 1.767 179.080 177.300 0.021 0.000 1.148 16 P CA 0.876 63.965 63.100 -0.018 0.000 0.828 16 P CB 0.411 32.103 31.700 -0.013 0.000 0.783 17 I N -1.179 119.415 120.570 0.039 0.000 2.439 17 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 17 I C 2.516 178.674 176.117 0.069 0.000 1.139 17 I CA 0.869 62.208 61.300 0.066 0.000 1.438 17 I CB -0.421 37.630 38.000 0.087 0.000 1.085 17 I HN -0.145 nan 8.210 nan 0.000 0.427 18 L N -0.169 121.090 121.223 0.060 0.000 2.109 18 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 18 L C 2.581 179.481 176.870 0.051 0.000 1.086 18 L CA 1.191 56.066 54.840 0.059 0.000 0.760 18 L CB -0.963 41.132 42.059 0.060 0.000 0.910 18 L HN 0.207 nan 8.230 nan 0.000 0.437 19 T N 0.634 115.206 114.554 0.030 0.000 2.684 19 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 19 T C 1.863 176.606 174.700 0.071 0.000 1.036 19 T CA 1.548 63.664 62.100 0.028 0.000 1.148 19 T CB -0.305 68.558 68.868 -0.009 0.000 0.863 19 T HN 0.125 nan 8.240 nan 0.000 0.436 20 L N 0.480 121.758 121.223 0.092 0.000 2.017 20 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 20 L C 2.326 179.317 176.870 0.201 0.000 1.073 20 L CA 1.682 56.619 54.840 0.161 0.000 0.745 20 L CB -0.642 41.513 42.059 0.160 0.000 0.894 20 L HN 0.108 nan 8.230 nan 0.000 0.432 21 M N -0.525 119.154 119.600 0.132 0.000 2.195 21 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 21 M C 2.046 178.443 176.300 0.162 0.000 1.066 21 M CA 1.452 56.823 55.300 0.119 0.000 1.089 21 M CB -0.505 32.136 32.600 0.067 0.000 1.377 21 M HN 0.272 nan 8.290 nan 0.000 0.411 22 E N -0.699 119.576 120.200 0.126 0.000 2.046 22 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 22 E C 2.095 178.764 176.600 0.114 0.000 0.982 22 E CA 1.163 57.623 56.400 0.100 0.000 0.800 22 E CB -0.080 29.660 29.700 0.066 0.000 0.756 22 E HN 0.326 nan 8.360 nan 0.000 0.449 23 R N -0.757 119.833 120.500 0.150 0.000 2.117 23 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 23 R C 2.146 178.582 176.300 0.226 0.000 1.143 23 R CA 1.469 57.681 56.100 0.186 0.000 0.968 23 R CB -0.564 29.873 30.300 0.228 0.000 0.863 23 R HN 0.226 nan 8.270 nan 0.000 0.444 24 F N 1.092 121.084 119.950 0.070 0.000 2.146 24 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 24 F C 1.816 177.526 175.800 -0.150 0.000 1.096 24 F CA 1.507 59.360 58.000 -0.245 0.000 1.275 24 F CB 0.030 38.688 39.000 -0.569 0.000 1.008 24 F HN -0.161 nan 8.300 nan 0.000 0.480 25 K N -0.018 120.386 120.400 0.006 0.000 2.148 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 25 K C 1.776 178.307 176.600 -0.114 0.000 1.050 25 K CA 1.414 57.667 56.287 -0.056 0.000 0.942 25 K CB -0.060 32.472 32.500 0.053 0.000 0.724 25 K HN 0.205 nan 8.250 nan 0.000 0.446 26 E N 0.857 121.018 120.200 -0.064 0.000 2.442 26 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 26 E C -0.193 176.364 176.600 -0.072 0.000 1.030 26 E CA 0.235 56.605 56.400 -0.050 0.000 0.869 26 E CB -0.035 29.662 29.700 -0.004 0.000 0.857 26 E HN 0.238 nan 8.360 nan 0.000 0.505 27 D N 2.251 122.578 120.400 -0.120 0.000 2.412 27 D HA -0.031 4.609 4.640 -0.000 0.000 0.257 27 D C -1.321 174.893 176.300 -0.144 0.000 1.217 27 D CA -1.516 52.424 54.000 -0.101 0.000 0.897 27 D CB 1.363 42.103 40.800 -0.100 0.000 1.132 27 D HN -0.070 nan 8.370 nan 0.000 0.493 28 P HA -0.104 nan 4.420 nan 0.000 0.219 28 P C 0.074 177.323 177.300 -0.085 0.000 1.150 28 P CA 0.514 63.568 63.100 -0.078 0.000 0.814 28 P CB 0.253 31.924 31.700 -0.048 0.000 0.787 29 R N 1.000 121.455 120.500 -0.074 0.000 2.484 29 R HA 0.079 4.419 4.340 -0.000 0.000 0.293 29 R C 1.754 178.009 176.300 -0.074 0.000 1.023 29 R CA 0.364 56.431 56.100 -0.054 0.000 1.037 29 R CB -0.075 30.213 30.300 -0.021 0.000 0.951 29 R HN 0.231 nan 8.270 nan 0.000 0.418 30 S N 1.239 116.908 115.700 -0.053 0.000 2.447 30 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 30 S C 1.134 175.714 174.600 -0.034 0.000 1.006 30 S CA 1.054 59.223 58.200 -0.052 0.000 0.957 30 S CB -0.028 63.150 63.200 -0.037 0.000 0.773 30 S HN 0.767 nan 8.310 nan 0.000 0.507 31 D N 2.219 122.611 120.400 -0.013 0.000 2.328 31 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 31 D C 0.465 176.791 176.300 0.044 0.000 1.066 31 D CA -0.222 53.785 54.000 0.011 0.000 0.861 31 D CB -0.610 40.203 40.800 0.022 0.000 0.912 31 D HN 0.675 nan 8.370 nan 0.000 0.521 32 K N 0.348 120.767 120.400 0.032 0.000 2.524 32 K HA 0.192 4.512 4.320 -0.000 0.000 0.279 32 K C -0.527 176.203 176.600 0.217 0.000 0.993 32 K CA -0.323 56.032 56.287 0.115 0.000 1.030 32 K CB 0.978 33.428 32.500 -0.084 0.000 0.891 32 K HN -0.143 nan 8.250 nan 0.000 0.488 33 V N 2.684 122.780 119.914 0.304 0.000 2.407 33 V HA 0.085 4.205 4.120 -0.000 0.000 0.291 33 V C -0.543 175.634 176.094 0.137 0.000 1.018 33 V CA -1.085 61.321 62.300 0.176 0.000 0.842 33 V CB 1.107 32.981 31.823 0.086 0.000 0.996 33 V HN 0.828 nan 8.190 nan 0.000 0.426 34 N N 4.850 123.450 118.700 -0.167 0.000 2.415 34 N HA 0.325 5.065 4.740 -0.000 0.000 0.246 34 N C 0.009 175.403 175.510 -0.193 0.000 1.078 34 N CA -0.113 52.646 53.050 -0.486 0.000 0.942 34 N CB 0.804 38.645 38.487 -1.077 0.000 1.140 34 N HN 0.701 nan 8.380 nan 0.000 0.501 35 L N 2.189 123.395 121.223 -0.029 0.000 2.965 35 L HA 0.168 4.508 4.340 -0.000 0.000 0.254 35 L C 1.301 178.238 176.870 0.113 0.000 1.220 35 L CA -0.078 54.796 54.840 0.056 0.000 1.023 35 L CB 0.051 42.174 42.059 0.107 0.000 1.355 35 L HN 0.526 nan 8.230 nan 0.000 0.545 36 S N -1.113 114.624 115.700 0.062 0.000 2.524 36 S HA 0.211 4.681 4.470 -0.000 0.000 0.222 36 S C 0.385 175.059 174.600 0.123 0.000 1.040 36 S CA -0.231 58.029 58.200 0.100 0.000 0.915 36 S CB 0.459 63.715 63.200 0.094 0.000 0.831 36 S HN 0.193 nan 8.310 nan 0.000 0.492 37 I N 1.910 122.546 120.570 0.111 0.000 2.498 37 I HA 0.652 4.822 4.170 -0.000 0.000 0.301 37 I C 0.613 176.887 176.117 0.262 0.000 0.984 37 I CA -0.513 60.877 61.300 0.151 0.000 1.204 37 I CB 1.627 39.672 38.000 0.073 0.000 1.362 37 I HN 0.190 nan 8.210 nan 0.000 0.471 38 G N 7.947 116.952 108.800 0.341 0.000 3.458 38 G HA2 0.405 4.365 3.960 -0.000 0.000 0.256 38 G HA3 0.405 4.365 3.960 -0.000 0.000 0.256 38 G C -0.459 174.621 174.900 0.300 0.000 0.938 38 G CA -0.247 45.156 45.100 0.506 0.000 1.890 38 G HN 0.391 nan 8.290 nan 0.000 0.639 39 L N 0.205 121.493 121.223 0.110 0.000 2.342 39 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 39 L C -0.555 176.229 176.870 -0.144 0.000 1.008 39 L CA -1.490 53.309 54.840 -0.069 0.000 0.818 39 L CB 2.226 44.012 42.059 -0.456 0.000 1.296 39 L HN 0.293 nan 8.230 nan 0.000 0.427 40 Y N 2.190 122.482 120.300 -0.014 0.000 2.436 40 Y HA 0.250 4.800 4.550 -0.000 0.000 0.336 40 Y C -0.981 174.778 175.900 -0.236 0.000 1.049 40 Y CA -0.030 58.041 58.100 -0.049 0.000 1.294 40 Y CB 0.111 38.643 38.460 0.121 0.000 1.179 40 Y HN 0.261 nan 8.280 nan 0.000 0.520 41 Y N 5.352 125.149 120.300 -0.838 0.000 2.409 41 Y HA 0.256 4.806 4.550 -0.000 0.000 0.339 41 Y C 0.370 175.791 175.900 -0.799 0.000 1.033 41 Y CA -1.080 56.679 58.100 -0.568 0.000 1.094 41 Y CB 0.945 39.204 38.460 -0.335 0.000 1.210 41 Y HN 0.737 nan 8.280 nan 0.000 0.456 42 N N 0.196 118.853 118.700 -0.071 0.000 2.381 42 N HA 0.027 4.767 4.740 -0.000 0.000 0.289 42 N C 0.844 176.351 175.510 -0.005 0.000 1.288 42 N CA -0.321 52.762 53.050 0.056 0.000 0.960 42 N CB 0.238 38.831 38.487 0.176 0.000 1.116 42 N HN 0.663 nan 8.380 nan 0.000 0.557 43 E N -1.258 118.955 120.200 0.021 0.000 2.268 43 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 43 E C 0.074 176.665 176.600 -0.015 0.000 0.995 43 E CA 1.149 57.543 56.400 -0.010 0.000 0.836 43 E CB -0.332 29.367 29.700 -0.001 0.000 0.763 43 E HN 0.522 nan 8.360 nan 0.000 0.491 44 D N -0.558 119.847 120.400 0.007 0.000 2.340 44 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 44 D C 0.778 177.075 176.300 -0.005 0.000 1.039 44 D CA 0.859 54.861 54.000 0.004 0.000 0.866 44 D CB 0.187 41.001 40.800 0.023 0.000 0.913 44 D HN 0.316 nan 8.370 nan 0.000 0.523 45 G N 1.851 110.643 108.800 -0.015 0.000 2.198 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 45 G C 0.365 175.323 174.900 0.096 0.000 1.042 45 G CA 0.542 45.605 45.100 -0.061 0.000 0.791 45 G HN 0.493 nan 8.290 nan 0.000 0.502 46 I N -2.407 118.267 120.570 0.175 0.000 2.693 46 I HA 0.744 4.914 4.170 -0.000 0.000 0.303 46 I C 0.401 176.645 176.117 0.211 0.000 1.025 46 I CA -1.903 59.530 61.300 0.222 0.000 1.086 46 I CB 1.712 39.789 38.000 0.129 0.000 1.268 46 I HN -0.050 nan 8.210 nan 0.000 0.440 47 I N 6.002 126.654 120.570 0.138 0.000 2.494 47 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 47 I C -1.941 174.274 176.117 0.164 0.000 1.106 47 I CA -1.343 59.997 61.300 0.066 0.000 1.369 47 I CB 0.030 37.974 38.000 -0.093 0.000 1.410 47 I HN 0.435 nan 8.210 nan 0.000 0.523 48 P HA 0.178 nan 4.420 nan 0.000 0.286 48 P C -1.122 176.294 177.300 0.194 0.000 1.261 48 P CA -0.705 62.513 63.100 0.197 0.000 0.821 48 P CB 1.243 33.071 31.700 0.214 0.000 1.013 49 Q N 2.403 122.298 119.800 0.158 0.000 2.331 49 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 49 Q C -0.557 175.527 176.000 0.140 0.000 0.957 49 Q CA -0.343 55.554 55.803 0.157 0.000 0.923 49 Q CB 0.131 28.950 28.738 0.135 0.000 1.212 49 Q HN 0.352 nan 8.270 nan 0.000 0.443 50 L N 4.131 125.447 121.223 0.154 0.000 2.456 50 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 50 L C 1.416 178.358 176.870 0.119 0.000 1.189 50 L CA -0.225 54.697 54.840 0.137 0.000 0.846 50 L CB 0.458 42.623 42.059 0.178 0.000 1.111 50 L HN 0.790 nan 8.230 nan 0.000 0.475 51 Q N 2.441 122.297 119.800 0.094 0.000 2.061 51 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 51 Q C 2.132 178.184 176.000 0.087 0.000 0.984 51 Q CA 1.916 57.767 55.803 0.079 0.000 0.846 51 Q CB -0.174 28.599 28.738 0.059 0.000 0.902 51 Q HN 0.893 nan 8.270 nan 0.000 0.421 52 A N 0.547 123.433 122.820 0.111 0.000 1.908 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 52 A C 2.454 180.095 177.584 0.095 0.000 1.181 52 A CA 1.641 53.744 52.037 0.111 0.000 0.627 52 A CB -0.720 18.376 19.000 0.160 0.000 0.818 52 A HN 0.216 nan 8.150 nan 0.000 0.445 53 V N -0.231 119.758 119.914 0.125 0.000 2.407 53 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 53 V C 3.043 179.179 176.094 0.070 0.000 1.055 53 V CA 1.823 64.183 62.300 0.101 0.000 1.049 53 V CB -1.216 30.700 31.823 0.156 0.000 0.662 53 V HN 0.631 nan 8.190 nan 0.000 0.455 54 A N 0.021 122.891 122.820 0.083 0.000 1.908 54 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 54 A C 2.206 179.821 177.584 0.052 0.000 1.181 54 A CA 2.274 54.354 52.037 0.072 0.000 0.627 54 A CB -0.479 18.564 19.000 0.072 0.000 0.818 54 A HN 0.572 nan 8.150 nan 0.000 0.445 55 E N 0.033 120.261 120.200 0.046 0.000 2.046 55 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 55 E C 2.074 178.683 176.600 0.015 0.000 0.982 55 E CA 1.541 57.961 56.400 0.032 0.000 0.800 55 E CB -0.535 29.185 29.700 0.033 0.000 0.756 55 E HN 0.434 nan 8.360 nan 0.000 0.449 56 A N 0.881 123.701 122.820 0.001 0.000 1.917 56 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 56 A C 2.137 179.695 177.584 -0.043 0.000 1.182 56 A CA 1.997 54.011 52.037 -0.038 0.000 0.633 56 A CB -0.711 18.244 19.000 -0.076 0.000 0.819 56 A HN 0.392 nan 8.150 nan 0.000 0.448 57 E N -0.615 119.574 120.200 -0.019 0.000 2.072 57 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 57 E C 2.383 179.007 176.600 0.039 0.000 0.985 57 E CA 0.861 57.270 56.400 0.015 0.000 0.801 57 E CB -0.277 29.473 29.700 0.082 0.000 0.750 57 E HN 0.623 nan 8.360 nan 0.000 0.452 58 A N 1.490 124.333 122.820 0.039 0.000 1.902 58 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 58 A C 2.056 179.658 177.584 0.031 0.000 1.181 58 A CA 1.311 53.373 52.037 0.041 0.000 0.623 58 A CB -0.403 18.620 19.000 0.038 0.000 0.818 58 A HN 0.091 nan 8.150 nan 0.000 0.443 59 R N -0.847 119.662 120.500 0.015 0.000 2.096 59 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 59 R C 1.952 178.255 176.300 0.005 0.000 1.127 59 R CA 1.362 57.467 56.100 0.008 0.000 0.968 59 R CB -0.401 29.896 30.300 -0.005 0.000 0.861 59 R HN 0.504 nan 8.270 nan 0.000 0.440 60 L N 0.516 121.729 121.223 -0.015 0.000 2.179 60 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 60 L C 2.338 179.191 176.870 -0.028 0.000 1.096 60 L CA 0.773 55.587 54.840 -0.043 0.000 0.779 60 L CB -0.400 41.602 42.059 -0.094 0.000 0.922 60 L HN 0.298 nan 8.230 nan 0.000 0.443 61 N N 0.350 119.062 118.700 0.019 0.000 2.309 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 61 N C 1.737 177.341 175.510 0.156 0.000 1.018 61 N CA 1.173 54.277 53.050 0.090 0.000 0.876 61 N CB 0.301 38.841 38.487 0.088 0.000 0.972 61 N HN 0.319 nan 8.380 nan 0.000 0.434 62 A N 1.113 123.992 122.820 0.098 0.000 1.903 62 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 62 A C 1.065 178.705 177.584 0.093 0.000 1.185 62 A CA 0.231 52.317 52.037 0.082 0.000 0.628 62 A CB -0.474 18.556 19.000 0.051 0.000 0.830 62 A HN 0.629 nan 8.150 nan 0.000 0.446 63 Q N 1.561 121.419 119.800 0.096 0.000 2.311 63 Q HA 0.249 4.589 4.340 -0.000 0.000 0.272 63 Q C -2.400 173.685 176.000 0.140 0.000 1.012 63 Q CA -1.691 54.164 55.803 0.087 0.000 0.891 63 Q CB 0.009 28.781 28.738 0.056 0.000 1.201 63 Q HN 0.206 nan 8.270 nan 0.000 0.391 64 P HA -0.109 nan 4.420 nan 0.000 0.258 64 P C -1.071 176.280 177.300 0.084 0.000 1.172 64 P CA 0.810 63.928 63.100 0.031 0.000 0.762 64 P CB 0.106 31.810 31.700 0.006 0.000 0.764 65 H N 1.206 120.278 119.070 0.003 0.000 2.768 65 H HA 0.641 5.197 4.556 -0.000 0.000 0.371 65 H C -0.129 175.198 175.328 -0.001 0.000 1.151 65 H CA -1.037 55.013 56.048 0.003 0.000 1.165 65 H CB 1.437 31.204 29.762 0.010 0.000 1.722 65 H HN 0.422 nan 8.280 nan 0.000 0.543 66 G N 0.661 109.512 108.800 0.086 0.000 2.574 66 G HA2 0.485 4.445 3.960 -0.000 0.000 0.248 66 G HA3 0.485 4.445 3.960 -0.000 0.000 0.248 66 G C -0.303 174.636 174.900 0.065 0.000 1.422 66 G CA -0.365 44.753 45.100 0.030 0.000 1.051 66 G HN 0.873 nan 8.290 nan 0.000 0.560 67 A N -0.597 122.237 122.820 0.024 0.000 2.483 67 A HA 0.449 4.769 4.320 -0.000 0.000 0.238 67 A C 0.895 178.487 177.584 0.013 0.000 1.070 67 A CA 0.429 52.473 52.037 0.013 0.000 0.770 67 A CB 0.181 19.168 19.000 -0.021 0.000 1.008 67 A HN 0.961 nan 8.150 nan 0.000 0.497 68 S N 2.105 117.805 115.700 0.000 0.000 2.405 68 S HA 0.418 4.888 4.470 -0.000 0.000 0.291 68 S C -0.014 174.545 174.600 -0.068 0.000 1.137 68 S CA -0.487 57.705 58.200 -0.013 0.000 1.061 68 S CB -0.968 62.229 63.200 -0.006 0.000 1.001 68 S HN 0.464 nan 8.310 nan 0.000 0.507 69 L N 4.756 125.949 121.223 -0.050 0.000 2.421 69 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 69 L C 0.195 177.049 176.870 -0.027 0.000 1.122 69 L CA -1.107 53.685 54.840 -0.080 0.000 0.804 69 L CB 0.385 42.433 42.059 -0.018 0.000 1.150 69 L HN 0.614 nan 8.230 nan 0.000 0.457 70 Y N 1.631 121.939 120.300 0.013 0.000 2.969 70 Y HA -0.120 4.430 4.550 -0.000 0.000 0.339 70 Y C 0.681 176.587 175.900 0.009 0.000 1.272 70 Y CA -0.275 57.833 58.100 0.013 0.000 1.577 70 Y CB 0.198 38.665 38.460 0.012 0.000 1.234 70 Y HN 0.325 nan 8.280 nan 0.000 0.590 71 L N 6.311 127.658 121.223 0.206 0.000 2.439 71 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 71 L C -1.942 174.979 176.870 0.084 0.000 1.153 71 L CA -2.148 52.756 54.840 0.107 0.000 0.808 71 L CB 0.430 42.529 42.059 0.066 0.000 1.126 71 L HN 0.419 nan 8.230 nan 0.000 0.460 72 P HA 0.118 nan 4.420 nan 0.000 0.272 72 P C 0.669 177.975 177.300 0.011 0.000 1.230 72 P CA -0.243 62.870 63.100 0.020 0.000 0.788 72 P CB 0.502 32.215 31.700 0.022 0.000 0.949 73 M N 0.836 120.420 119.600 -0.026 0.000 2.128 73 M HA -0.256 4.224 4.480 -0.000 0.000 0.253 73 M C 1.667 177.967 176.300 -0.000 0.000 1.079 73 M CA 1.984 57.259 55.300 -0.042 0.000 1.082 73 M CB -0.746 31.807 32.600 -0.079 0.000 1.335 73 M HN 0.484 nan 8.290 nan 0.000 0.401 74 E N 0.715 120.923 120.200 0.014 0.000 2.482 74 E HA 0.187 4.537 4.350 -0.000 0.000 0.196 74 E C 1.002 177.643 176.600 0.069 0.000 1.047 74 E CA 0.964 57.387 56.400 0.037 0.000 0.869 74 E CB -0.243 29.474 29.700 0.028 0.000 0.836 74 E HN 0.525 nan 8.360 nan 0.000 0.520 75 G N 1.051 109.886 108.800 0.059 0.000 2.610 75 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.304 75 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.304 75 G C -0.946 173.985 174.900 0.051 0.000 1.309 75 G CA -0.383 44.743 45.100 0.043 0.000 0.906 75 G HN 0.305 nan 8.290 nan 0.000 0.521 76 L N 1.058 122.293 121.223 0.020 0.000 2.418 76 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 76 L C 1.606 178.547 176.870 0.119 0.000 1.135 76 L CA 0.920 55.786 54.840 0.042 0.000 0.870 76 L CB 0.419 42.472 42.059 -0.011 0.000 1.154 76 L HN 0.836 nan 8.230 nan 0.000 0.462 77 N N 3.016 121.765 118.700 0.081 0.000 2.049 77 N HA -0.258 4.482 4.740 -0.000 0.000 0.198 77 N C 1.446 177.010 175.510 0.089 0.000 1.030 77 N CA 2.722 55.822 53.050 0.083 0.000 0.870 77 N CB -0.130 38.354 38.487 -0.005 0.000 1.045 77 N HN 0.870 nan 8.380 nan 0.000 0.434 78 C N -1.523 117.796 119.300 0.032 0.000 2.514 78 C HA 0.164 4.624 4.460 -0.000 0.000 0.271 78 C C 2.334 177.363 174.990 0.066 0.000 1.399 78 C CA -0.440 58.583 59.018 0.008 0.000 1.765 78 C CB -2.047 25.667 27.740 -0.043 0.000 1.893 78 C HN 0.497 nan 8.230 nan 0.000 0.531 79 Y N 2.554 122.836 120.300 -0.029 0.000 2.133 79 Y HA -0.071 4.479 4.550 -0.000 0.000 0.287 79 Y C 2.777 178.692 175.900 0.024 0.000 1.134 79 Y CA 1.484 59.554 58.100 -0.050 0.000 1.133 79 Y CB -0.407 38.011 38.460 -0.070 0.000 0.987 79 Y HN 0.073 nan 8.280 nan 0.000 0.502 80 R N -0.840 119.785 120.500 0.209 0.000 2.103 80 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 80 R C 1.858 178.183 176.300 0.043 0.000 1.142 80 R CA 1.977 58.153 56.100 0.126 0.000 0.960 80 R CB -0.789 29.630 30.300 0.199 0.000 0.858 80 R HN 0.486 nan 8.270 nan 0.000 0.439 81 H N -0.284 118.767 119.070 -0.031 0.000 2.524 81 H HA 0.105 4.661 4.556 -0.000 0.000 0.282 81 H C 1.751 177.046 175.328 -0.054 0.000 1.016 81 H CA 0.969 56.997 56.048 -0.034 0.000 1.270 81 H CB 0.063 29.813 29.762 -0.021 0.000 1.394 81 H HN 0.295 nan 8.280 nan 0.000 0.568 82 A N 0.114 122.933 122.820 -0.002 0.000 1.970 82 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 82 A C 2.225 179.766 177.584 -0.073 0.000 1.170 82 A CA 0.619 52.615 52.037 -0.069 0.000 0.645 82 A CB -0.336 18.562 19.000 -0.170 0.000 0.816 82 A HN 0.324 nan 8.150 nan 0.000 0.447 83 I N -0.282 120.220 120.570 -0.114 0.000 2.202 83 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 83 I C 3.006 179.138 176.117 0.026 0.000 1.091 83 I CA 0.975 62.243 61.300 -0.053 0.000 1.368 83 I CB -0.314 37.623 38.000 -0.105 0.000 1.058 83 I HN 0.359 nan 8.210 nan 0.000 0.410 84 A N 1.385 124.236 122.820 0.052 0.000 1.873 84 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 84 A C 0.015 177.736 177.584 0.228 0.000 1.193 84 A CA 1.985 54.141 52.037 0.199 0.000 0.629 84 A CB -2.073 16.969 19.000 0.069 0.000 0.826 84 A HN 0.259 nan 8.150 nan 0.000 0.447 85 P HA -0.154 nan 4.420 nan 0.000 0.216 85 P C 1.653 179.016 177.300 0.105 0.000 1.150 85 P CA 1.007 64.176 63.100 0.114 0.000 0.843 85 P CB -0.089 31.656 31.700 0.075 0.000 0.787 86 L N -0.974 120.300 121.223 0.086 0.000 2.017 86 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 86 L C 2.150 179.030 176.870 0.016 0.000 1.073 86 L CA 1.894 56.790 54.840 0.093 0.000 0.745 86 L CB -1.301 40.846 42.059 0.148 0.000 0.894 86 L HN -0.112 nan 8.230 nan 0.000 0.432 87 L N -2.209 118.964 121.223 -0.083 0.000 2.072 87 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 87 L C 2.051 178.641 176.870 -0.466 0.000 1.079 87 L CA 1.073 55.700 54.840 -0.355 0.000 0.752 87 L CB -0.458 41.206 42.059 -0.658 0.000 0.906 87 L HN 0.179 nan 8.230 nan 0.000 0.436 88 F N -0.339 119.554 119.950 -0.095 0.000 2.717 88 F HA 0.381 4.908 4.527 -0.000 0.000 0.295 88 F C 1.228 177.010 175.800 -0.030 0.000 1.117 88 F CA 0.274 58.177 58.000 -0.162 0.000 1.361 88 F CB 0.196 39.052 39.000 -0.240 0.000 1.112 88 F HN 0.065 nan 8.300 nan 0.000 0.594 89 G N 0.288 109.191 108.800 0.171 0.000 3.055 89 G HA2 0.139 4.099 3.960 -0.000 0.000 0.686 89 G HA3 0.139 4.099 3.960 -0.000 0.000 0.686 89 G C 0.700 175.692 174.900 0.155 0.000 1.087 89 G CA -0.624 44.572 45.100 0.159 0.000 0.779 89 G HN 0.436 nan 8.290 nan 0.000 0.599 90 A N 1.122 124.007 122.820 0.108 0.000 1.929 90 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 90 A C 1.928 179.560 177.584 0.079 0.000 1.211 90 A CA 2.717 54.804 52.037 0.083 0.000 0.657 90 A CB -0.249 18.788 19.000 0.063 0.000 0.827 90 A HN 0.783 nan 8.150 nan 0.000 0.462 91 D N -1.979 118.471 120.400 0.083 0.000 2.350 91 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 91 D C 0.383 176.718 176.300 0.059 0.000 1.031 91 D CA -0.061 53.972 54.000 0.054 0.000 0.861 91 D CB -0.300 40.517 40.800 0.029 0.000 0.926 91 D HN 0.558 nan 8.370 nan 0.000 0.520 92 H N 1.713 120.793 119.070 0.017 0.000 3.034 92 H HA -0.013 4.543 4.556 -0.000 0.000 0.324 92 H C -1.449 173.852 175.328 -0.046 0.000 1.015 92 H CA -0.825 55.224 56.048 0.001 0.000 1.429 92 H CB 1.662 31.449 29.762 0.042 0.000 1.429 92 H HN -0.161 nan 8.280 nan 0.000 0.585 93 P HA -0.206 nan 4.420 nan 0.000 0.217 93 P C 1.730 179.063 177.300 0.055 0.000 1.151 93 P CA 0.769 63.847 63.100 -0.036 0.000 0.849 93 P CB 0.204 31.836 31.700 -0.115 0.000 0.787 94 V N -0.891 119.170 119.914 0.245 0.000 2.568 94 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 94 V C 2.010 177.977 176.094 -0.213 0.000 1.072 94 V CA 1.666 63.918 62.300 -0.079 0.000 1.084 94 V CB -0.880 30.730 31.823 -0.354 0.000 0.676 94 V HN 0.051 nan 8.190 nan 0.000 0.469 95 L N -1.196 119.937 121.223 -0.149 0.000 2.202 95 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 95 L C 2.490 179.307 176.870 -0.088 0.000 1.083 95 L CA 1.010 55.758 54.840 -0.153 0.000 0.790 95 L CB -0.569 41.432 42.059 -0.096 0.000 0.942 95 L HN 0.170 nan 8.230 nan 0.000 0.452 96 K N 0.321 120.691 120.400 -0.049 0.000 2.209 96 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 96 K C 1.757 178.329 176.600 -0.047 0.000 1.048 96 K CA 1.144 57.408 56.287 -0.038 0.000 0.940 96 K CB -0.021 32.463 32.500 -0.027 0.000 0.729 96 K HN 0.443 nan 8.250 nan 0.000 0.451 97 Q N 0.263 120.026 119.800 -0.061 0.000 2.360 97 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 97 Q C -0.431 175.524 176.000 -0.075 0.000 0.915 97 Q CA -0.057 55.709 55.803 -0.060 0.000 0.943 97 Q CB 0.477 29.180 28.738 -0.058 0.000 1.064 97 Q HN 0.205 nan 8.270 nan 0.000 0.511 98 Q N 0.691 120.434 119.800 -0.094 0.000 2.411 98 Q HA -0.238 4.102 4.340 -0.000 0.000 0.305 98 Q C 0.418 176.348 176.000 -0.117 0.000 1.273 98 Q CA 0.873 56.611 55.803 -0.108 0.000 0.895 98 Q CB -1.165 27.528 28.738 -0.075 0.000 1.198 98 Q HN 0.496 nan 8.270 nan 0.000 0.470 99 R N -1.582 118.833 120.500 -0.142 0.000 2.466 99 R HA 0.292 4.632 4.340 -0.000 0.000 0.279 99 R C -0.371 175.831 176.300 -0.164 0.000 0.976 99 R CA -0.264 55.758 56.100 -0.131 0.000 1.081 99 R CB 0.755 30.992 30.300 -0.105 0.000 1.215 99 R HN 0.036 nan 8.270 nan 0.000 0.546 100 V N 1.813 121.603 119.914 -0.206 0.000 2.334 100 V HA 0.487 4.607 4.120 -0.000 0.000 0.281 100 V C 0.114 176.113 176.094 -0.157 0.000 1.016 100 V CA -0.945 61.229 62.300 -0.210 0.000 0.832 100 V CB 1.278 32.899 31.823 -0.336 0.000 0.999 100 V HN 0.386 nan 8.190 nan 0.000 0.439 101 A N 4.020 126.759 122.820 -0.135 0.000 2.309 101 A HA 0.684 5.004 4.320 -0.000 0.000 0.290 101 A C 0.335 177.855 177.584 -0.107 0.000 1.206 101 A CA -0.097 51.864 52.037 -0.127 0.000 0.850 101 A CB 0.195 19.104 19.000 -0.152 0.000 1.118 101 A HN 0.715 nan 8.150 nan 0.000 0.523 102 T N 3.410 117.913 114.554 -0.084 0.000 2.824 102 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 102 T C -0.158 174.539 174.700 -0.005 0.000 0.993 102 T CA -0.106 61.968 62.100 -0.043 0.000 0.967 102 T CB 0.743 69.585 68.868 -0.045 0.000 0.960 102 T HN 0.733 nan 8.240 nan 0.000 0.441 103 I N 0.429 121.014 120.570 0.025 0.000 2.608 103 I HA 0.602 4.772 4.170 -0.000 0.000 0.295 103 I C -0.278 175.931 176.117 0.154 0.000 1.049 103 I CA -1.204 60.142 61.300 0.077 0.000 1.063 103 I CB 2.014 40.044 38.000 0.050 0.000 1.248 103 I HN 0.479 nan 8.210 nan 0.000 0.424 104 Q N 3.724 123.650 119.800 0.210 0.000 2.337 104 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 104 Q C -0.615 175.462 176.000 0.129 0.000 1.002 104 Q CA 0.188 56.128 55.803 0.228 0.000 0.888 104 Q CB 0.833 29.576 28.738 0.009 0.000 1.222 104 Q HN 0.913 nan 8.270 nan 0.000 0.400 105 T N -0.019 114.595 114.554 0.099 0.000 2.804 105 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 105 T C -0.094 174.579 174.700 -0.044 0.000 1.099 105 T CA -0.979 61.157 62.100 0.059 0.000 1.011 105 T CB 0.482 69.401 68.868 0.085 0.000 1.291 105 T HN 0.559 nan 8.240 nan 0.000 0.523 106 L N 2.338 123.485 121.223 -0.127 0.000 2.391 106 L HA 0.516 4.856 4.340 -0.000 0.000 0.249 106 L C 1.404 178.238 176.870 -0.061 0.000 1.308 106 L CA 0.146 54.891 54.840 -0.158 0.000 1.209 106 L CB -1.391 40.494 42.059 -0.290 0.000 1.401 106 L HN 1.270 nan 8.230 nan 0.000 0.416 107 G N 1.207 109.988 108.800 -0.032 0.000 2.796 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 107 G C 0.768 175.652 174.900 -0.026 0.000 1.381 107 G CA -0.339 44.748 45.100 -0.021 0.000 0.867 107 G HN 0.590 nan 8.290 nan 0.000 0.552 108 G N -0.843 107.923 108.800 -0.056 0.000 2.432 108 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 108 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 108 G C 2.140 177.075 174.900 0.059 0.000 1.135 108 G CA 2.079 47.156 45.100 -0.039 0.000 0.767 108 G HN 1.270 nan 8.290 nan 0.000 0.550 109 S N 0.701 116.463 115.700 0.103 0.000 2.365 109 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 109 S C 2.524 177.177 174.600 0.087 0.000 1.039 109 S CA 1.388 59.689 58.200 0.169 0.000 1.033 109 S CB -0.680 62.627 63.200 0.178 0.000 0.887 109 S HN 0.533 nan 8.310 nan 0.000 0.447 110 G N 0.766 109.594 108.800 0.047 0.000 2.432 110 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 110 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 110 G C 1.437 176.389 174.900 0.088 0.000 1.135 110 G CA 0.905 46.026 45.100 0.035 0.000 0.767 110 G HN 0.585 nan 8.290 nan 0.000 0.550 111 A N 0.287 123.164 122.820 0.095 0.000 1.970 111 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 111 A C 2.364 180.072 177.584 0.207 0.000 1.170 111 A CA 0.670 52.797 52.037 0.149 0.000 0.645 111 A CB -0.236 18.843 19.000 0.132 0.000 0.816 111 A HN 0.325 nan 8.150 nan 0.000 0.447 112 L N -0.522 120.766 121.223 0.108 0.000 2.012 112 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 112 L C 2.596 179.350 176.870 -0.194 0.000 1.073 112 L CA 1.858 56.646 54.840 -0.087 0.000 0.748 112 L CB -0.406 41.606 42.059 -0.078 0.000 0.891 112 L HN 0.311 nan 8.230 nan 0.000 0.431 113 K N 0.393 120.746 120.400 -0.079 0.000 1.973 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 113 K C 1.880 178.515 176.600 0.058 0.000 1.047 113 K CA 1.869 58.124 56.287 -0.055 0.000 0.937 113 K CB -0.787 31.723 32.500 0.016 0.000 0.721 113 K HN 0.023 nan 8.250 nan 0.000 0.440 114 V N 0.694 120.691 119.914 0.139 0.000 2.324 114 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 114 V C 2.345 178.591 176.094 0.254 0.000 1.060 114 V CA 2.241 64.652 62.300 0.185 0.000 1.042 114 V CB -1.290 30.644 31.823 0.185 0.000 0.650 114 V HN 0.619 nan 8.190 nan 0.000 0.450 115 G N -0.554 108.432 108.800 0.310 0.000 2.440 115 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 115 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 115 G C 1.718 176.964 174.900 0.578 0.000 1.154 115 G CA 1.180 46.583 45.100 0.504 0.000 0.767 115 G HN 0.641 nan 8.290 nan 0.000 0.552 116 A N 0.736 123.737 122.820 0.303 0.000 1.898 116 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 116 A C 2.102 179.921 177.584 0.393 0.000 1.183 116 A CA 1.873 54.069 52.037 0.265 0.000 0.622 116 A CB -0.259 18.519 19.000 -0.371 0.000 0.824 116 A HN 0.251 nan 8.150 nan 0.000 0.444 117 D N -0.680 119.864 120.400 0.241 0.000 2.097 117 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 117 D C 1.612 178.066 176.300 0.256 0.000 0.989 117 D CA 1.302 55.415 54.000 0.189 0.000 0.827 117 D CB -0.603 40.275 40.800 0.131 0.000 0.966 117 D HN 0.400 nan 8.370 nan 0.000 0.456 118 F N 1.731 121.808 119.950 0.210 0.000 2.045 118 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 118 F C 2.197 178.234 175.800 0.396 0.000 1.114 118 F CA 1.564 59.727 58.000 0.273 0.000 1.207 118 F CB -0.620 38.512 39.000 0.220 0.000 0.964 118 F HN -0.090 nan 8.300 nan 0.000 0.486 119 L N -0.099 121.314 121.223 0.317 0.000 2.079 119 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 119 L C 2.488 179.621 176.870 0.437 0.000 1.081 119 L CA 1.746 56.823 54.840 0.395 0.000 0.752 119 L CB -0.744 41.683 42.059 0.613 0.000 0.896 119 L HN 0.143 nan 8.230 nan 0.000 0.433 120 K N 0.709 121.324 120.400 0.359 0.000 2.103 120 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 120 K C 2.130 178.678 176.600 -0.087 0.000 1.048 120 K CA 1.464 57.746 56.287 -0.009 0.000 0.930 120 K CB -0.059 32.279 32.500 -0.269 0.000 0.716 120 K HN 0.238 nan 8.250 nan 0.000 0.444 121 R N -1.470 118.955 120.500 -0.125 0.000 2.115 121 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 121 R C 1.682 177.671 176.300 -0.519 0.000 1.100 121 R CA 1.415 57.318 56.100 -0.329 0.000 0.980 121 R CB -0.289 29.753 30.300 -0.429 0.000 0.875 121 R HN 0.278 nan 8.270 nan 0.000 0.445 122 Y N -1.117 118.977 120.300 -0.343 0.000 2.481 122 Y HA 0.198 4.748 4.550 -0.000 0.000 0.258 122 Y C 0.426 175.819 175.900 -0.846 0.000 1.103 122 Y CA 0.101 57.836 58.100 -0.608 0.000 1.287 122 Y CB 0.671 38.641 38.460 -0.817 0.000 1.108 122 Y HN -0.137 nan 8.280 nan 0.000 0.529 123 F N 0.583 120.577 119.950 0.073 0.000 2.577 123 F HA 0.342 4.869 4.527 -0.000 0.000 0.342 123 F C -1.847 174.030 175.800 0.128 0.000 1.479 123 F CA -2.040 56.034 58.000 0.123 0.000 1.110 123 F CB 0.691 39.802 39.000 0.185 0.000 1.306 123 F HN -0.134 nan 8.300 nan 0.000 0.554 124 P HA -0.175 nan 4.420 nan 0.000 0.219 124 P C 0.817 178.164 177.300 0.077 0.000 1.146 124 P CA 1.556 64.665 63.100 0.014 0.000 0.808 124 P CB 0.459 32.127 31.700 -0.055 0.000 0.779 125 E N -0.568 119.725 120.200 0.156 0.000 2.474 125 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 125 E C 0.809 177.556 176.600 0.245 0.000 1.039 125 E CA 0.119 56.615 56.400 0.160 0.000 0.881 125 E CB 0.118 29.895 29.700 0.129 0.000 0.970 125 E HN 0.247 nan 8.360 nan 0.000 0.486 134 W N 4.747 125.991 121.300 -0.094 0.000 2.532 134 W HA 0.736 5.396 4.660 -0.000 0.000 0.321 134 W C -0.245 176.282 176.519 0.012 0.000 1.037 134 W CA -0.607 56.757 57.345 0.030 0.000 1.220 134 W CB 2.108 31.682 29.460 0.189 0.000 1.361 134 W HN 0.584 nan 8.180 nan 0.000 0.468 135 V N 0.835 120.726 119.914 -0.037 0.000 3.019 135 V HA 0.656 4.776 4.120 -0.000 0.000 0.317 135 V C 0.259 175.922 176.094 -0.718 0.000 1.094 135 V CA -0.937 61.233 62.300 -0.217 0.000 1.000 135 V CB 1.156 32.892 31.823 -0.144 0.000 1.060 135 V HN 0.492 nan 8.190 nan 0.000 0.443 136 S N 0.647 115.921 115.700 -0.711 0.000 2.585 136 S HA 0.322 4.792 4.470 -0.000 0.000 0.273 136 S C -0.300 174.109 174.600 -0.320 0.000 1.339 136 S CA -0.064 57.608 58.200 -0.879 0.000 1.028 136 S CB 0.858 63.793 63.200 -0.442 0.000 0.906 136 S HN 1.099 nan 8.310 nan 0.000 0.528 137 D N 2.403 122.725 120.400 -0.129 0.000 2.443 137 D HA 0.503 5.143 4.640 -0.000 0.000 0.221 137 D C -2.247 174.150 176.300 0.161 0.000 1.097 137 D CA -1.897 52.125 54.000 0.037 0.000 0.865 137 D CB 1.055 41.895 40.800 0.066 0.000 1.034 137 D HN 0.343 nan 8.370 nan 0.000 0.511 138 P HA 0.356 nan 4.420 nan 0.000 0.287 138 P C -0.592 176.731 177.300 0.037 0.000 1.296 138 P CA -0.566 62.563 63.100 0.048 0.000 0.811 138 P CB 1.815 33.536 31.700 0.035 0.000 1.211 139 T N -1.539 113.029 114.554 0.022 0.000 2.838 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.292 139 T C -1.688 173.039 174.700 0.044 0.000 1.113 139 T CA -0.491 61.638 62.100 0.047 0.000 1.008 139 T CB 0.322 69.342 68.868 0.253 0.000 1.259 139 T HN 0.345 nan 8.240 nan 0.000 0.520 140 W N 3.025 124.189 121.300 -0.227 0.000 2.347 140 W HA 0.179 4.839 4.660 -0.000 0.000 0.333 140 W C 1.425 177.818 176.519 -0.210 0.000 1.383 140 W CA -0.158 57.019 57.345 -0.280 0.000 1.283 140 W CB 0.337 29.539 29.460 -0.430 0.000 1.253 140 W HN 0.738 nan 8.180 nan 0.000 0.563 141 E N 3.817 123.800 120.200 -0.362 0.000 2.204 141 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 141 E C 1.339 177.655 176.600 -0.474 0.000 0.989 141 E CA 1.533 57.749 56.400 -0.308 0.000 0.824 141 E CB 0.068 29.650 29.700 -0.197 0.000 0.756 141 E HN 0.662 nan 8.360 nan 0.000 0.477 142 N N -0.183 117.886 118.700 -1.052 0.000 2.348 142 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 142 N C 1.521 176.749 175.510 -0.469 0.000 1.019 142 N CA 1.043 53.484 53.050 -1.015 0.000 0.880 142 N CB -0.543 36.874 38.487 -1.784 0.000 0.965 142 N HN 0.443 nan 8.380 nan 0.000 0.437 143 H N -0.370 118.506 119.070 -0.325 0.000 2.290 143 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 143 H C 1.752 177.125 175.328 0.075 0.000 1.087 143 H CA 1.453 57.520 56.048 0.033 0.000 1.291 143 H CB 0.086 29.884 29.762 0.060 0.000 1.369 143 H HN 0.006 nan 8.280 nan 0.000 0.492 144 V N 0.877 120.857 119.914 0.110 0.000 2.295 144 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 144 V C 2.695 178.815 176.094 0.043 0.000 1.049 144 V CA 1.525 63.861 62.300 0.059 0.000 1.024 144 V CB -0.977 30.843 31.823 -0.006 0.000 0.648 144 V HN 0.531 nan 8.190 nan 0.000 0.447 145 A N 0.309 123.107 122.820 -0.037 0.000 1.865 145 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 145 A C 2.195 179.759 177.584 -0.034 0.000 1.191 145 A CA 2.275 54.275 52.037 -0.061 0.000 0.623 145 A CB -0.605 18.315 19.000 -0.133 0.000 0.826 145 A HN 0.514 nan 8.150 nan 0.000 0.444 146 I N -2.095 118.454 120.570 -0.035 0.000 2.163 146 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 146 I C 2.341 178.411 176.117 -0.079 0.000 1.081 146 I CA 1.450 62.702 61.300 -0.079 0.000 1.353 146 I CB -0.438 37.480 38.000 -0.137 0.000 1.054 146 I HN 0.308 nan 8.210 nan 0.000 0.407 147 F N 0.871 120.828 119.950 0.012 0.000 2.113 147 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 147 F C 2.645 178.563 175.800 0.197 0.000 1.103 147 F CA 1.381 59.436 58.000 0.091 0.000 1.248 147 F CB -0.758 38.204 39.000 -0.064 0.000 0.999 147 F HN -0.016 nan 8.300 nan 0.000 0.475 148 A N 0.412 123.375 122.820 0.238 0.000 1.892 148 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 148 A C 2.532 180.161 177.584 0.075 0.000 1.188 148 A CA 1.978 54.096 52.037 0.135 0.000 0.631 148 A CB -1.704 17.333 19.000 0.062 0.000 0.822 148 A HN 0.419 nan 8.150 nan 0.000 0.447 149 G N -0.967 107.855 108.800 0.036 0.000 2.462 149 G HA2 0.041 4.001 3.960 -0.000 0.000 0.220 149 G HA3 0.041 4.001 3.960 -0.000 0.000 0.220 149 G C 1.457 176.352 174.900 -0.007 0.000 1.121 149 G CA 1.268 46.363 45.100 -0.008 0.000 0.758 149 G HN 0.907 nan 8.290 nan 0.000 0.559 150 A N -0.728 122.110 122.820 0.030 0.000 2.208 150 A HA 0.487 4.807 4.320 -0.000 0.000 0.209 150 A C 1.914 179.437 177.584 -0.103 0.000 1.161 150 A CA 1.342 53.385 52.037 0.009 0.000 0.782 150 A CB -0.178 18.884 19.000 0.104 0.000 0.816 150 A HN 1.532 nan 8.150 nan 0.000 0.477 151 G N -2.397 106.359 108.800 -0.074 0.000 2.168 151 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.197 151 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.197 151 G C 0.015 174.793 174.900 -0.204 0.000 0.997 151 G CA -0.086 44.915 45.100 -0.166 0.000 0.658 151 G HN 0.268 nan 8.290 nan 0.000 0.513 155 V N 2.162 122.002 119.914 -0.123 0.000 2.495 155 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 155 V C -0.164 175.727 176.094 -0.337 0.000 1.031 155 V CA -0.507 61.657 62.300 -0.226 0.000 0.871 155 V CB 1.691 33.448 31.823 -0.109 0.000 0.988 155 V HN 0.614 nan 8.190 nan 0.000 0.432 156 S N 1.838 117.203 115.700 -0.559 0.000 2.709 156 S HA 0.823 5.293 4.470 -0.000 0.000 0.302 156 S C -0.077 174.323 174.600 -0.333 0.000 1.127 156 S CA -0.656 57.222 58.200 -0.537 0.000 0.905 156 S CB 2.308 64.929 63.200 -0.964 0.000 1.151 156 S HN 0.969 nan 8.310 nan 0.000 0.510 157 T N -0.252 114.232 114.554 -0.116 0.000 2.940 157 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 157 T C -1.009 173.849 174.700 0.262 0.000 1.033 157 T CA -0.726 61.360 62.100 -0.023 0.000 1.033 157 T CB 0.802 69.642 68.868 -0.045 0.000 1.079 157 T HN 0.625 nan 8.240 nan 0.000 0.496 158 Y N -1.051 119.426 120.300 0.296 0.000 2.509 158 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 158 Y C -3.052 172.985 175.900 0.227 0.000 1.038 158 Y CA -3.553 54.703 58.100 0.260 0.000 1.089 158 Y CB 0.258 38.856 38.460 0.231 0.000 1.241 158 Y HN 0.385 nan 8.280 nan 0.000 0.468 159 P HA -0.082 nan 4.420 nan 0.000 0.265 159 P C -0.526 177.048 177.300 0.456 0.000 1.187 159 P CA 0.348 63.624 63.100 0.294 0.000 0.766 159 P CB 0.730 32.530 31.700 0.167 0.000 0.820 160 W N 2.959 124.316 121.300 0.096 0.000 4.754 160 W HA 0.124 4.784 4.660 -0.000 0.000 0.168 160 W C -0.406 176.116 176.519 0.004 0.000 3.340 160 W CA 0.028 57.408 57.345 0.059 0.000 1.592 160 W CB -0.476 29.002 29.460 0.030 0.000 1.796 160 W HN 0.104 nan 8.180 nan 0.000 0.674 161 Y N 4.147 124.541 120.300 0.157 0.000 2.632 161 Y HA 0.047 4.597 4.550 -0.000 0.000 0.329 161 Y C -0.023 175.872 175.900 -0.007 0.000 1.174 161 Y CA 1.136 59.243 58.100 0.012 0.000 1.469 161 Y CB 0.310 38.786 38.460 0.027 0.000 1.242 161 Y HN -0.155 nan 8.280 nan 0.000 0.540 162 D N 5.866 125.913 120.400 -0.589 0.000 2.412 162 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 162 D C 0.600 176.572 176.300 -0.547 0.000 1.093 162 D CA -0.368 53.388 54.000 -0.407 0.000 0.850 162 D CB 0.750 41.350 40.800 -0.333 0.000 1.046 162 D HN 0.816 nan 8.370 nan 0.000 0.507 163 E N 2.411 122.495 120.200 -0.193 0.000 2.472 163 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 163 E C 0.969 177.507 176.600 -0.103 0.000 1.046 163 E CA 0.405 56.785 56.400 -0.034 0.000 0.871 163 E CB 0.179 29.979 29.700 0.167 0.000 0.806 163 E HN 0.319 nan 8.360 nan 0.000 0.533 164 A N 1.626 124.358 122.820 -0.146 0.000 1.956 164 A HA -0.035 4.285 4.320 -0.000 0.000 0.212 164 A C 2.337 179.827 177.584 -0.157 0.000 1.188 164 A CA 1.231 53.193 52.037 -0.125 0.000 0.675 164 A CB -0.234 18.709 19.000 -0.096 0.000 0.845 164 A HN 0.384 nan 8.150 nan 0.000 0.455 165 T N -4.773 109.658 114.554 -0.206 0.000 3.001 165 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 165 T C 0.619 175.192 174.700 -0.212 0.000 1.040 165 T CA 0.804 62.794 62.100 -0.183 0.000 0.985 165 T CB -0.429 68.338 68.868 -0.170 0.000 1.011 165 T HN 0.490 nan 8.240 nan 0.000 0.509 166 N N 0.481 118.977 118.700 -0.340 0.000 2.863 166 N HA -0.146 4.594 4.740 -0.000 0.000 0.245 166 N C 0.584 175.929 175.510 -0.274 0.000 1.001 166 N CA 0.837 53.695 53.050 -0.320 0.000 0.901 166 N CB -1.348 37.062 38.487 -0.128 0.000 1.124 166 N HN 0.732 nan 8.380 nan 0.000 0.582 167 G N -0.838 107.757 108.800 -0.341 0.000 3.019 167 G HA2 0.687 4.647 3.960 -0.000 0.000 0.152 167 G HA3 0.687 4.647 3.960 -0.000 0.000 0.152 167 G C -0.410 174.233 174.900 -0.429 0.000 1.320 167 G CA -0.137 44.799 45.100 -0.272 0.000 1.013 167 G HN 0.077 nan 8.290 nan 0.000 0.593 168 V N 0.265 119.922 119.914 -0.428 0.000 2.612 168 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 168 V C 0.179 176.053 176.094 -0.366 0.000 1.046 168 V CA -0.670 61.273 62.300 -0.594 0.000 0.946 168 V CB 1.701 32.995 31.823 -0.882 0.000 1.003 168 V HN 0.548 nan 8.190 nan 0.000 0.459 169 R N 2.604 122.919 120.500 -0.309 0.000 3.701 169 R HA 0.176 4.516 4.340 -0.000 0.000 0.210 169 R C 0.819 177.040 176.300 -0.132 0.000 1.598 169 R CA -0.075 55.928 56.100 -0.163 0.000 1.427 169 R CB -0.347 29.896 30.300 -0.096 0.000 1.339 169 R HN 0.794 nan 8.270 nan 0.000 0.720 170 F N 1.750 121.543 119.950 -0.262 0.000 2.095 170 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 170 F C 1.595 177.301 175.800 -0.157 0.000 1.104 170 F CA 1.695 59.546 58.000 -0.249 0.000 1.232 170 F CB 0.185 39.034 39.000 -0.251 0.000 0.987 170 F HN 0.299 nan 8.300 nan 0.000 0.475 171 N N 0.797 119.345 118.700 -0.254 0.000 2.069 171 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 171 N C 1.411 176.771 175.510 -0.249 0.000 1.031 171 N CA 1.752 54.635 53.050 -0.280 0.000 0.852 171 N CB -0.794 37.623 38.487 -0.117 0.000 1.018 171 N HN 0.374 nan 8.380 nan 0.000 0.423 172 D N 0.404 120.708 120.400 -0.161 0.000 2.219 172 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 172 D C 2.019 178.262 176.300 -0.094 0.000 0.970 172 D CA 0.230 54.172 54.000 -0.097 0.000 0.851 172 D CB -0.151 40.625 40.800 -0.041 0.000 0.943 172 D HN 0.147 nan 8.370 nan 0.000 0.488 173 L N 0.864 121.997 121.223 -0.150 0.000 1.988 173 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 173 L C 2.176 178.917 176.870 -0.217 0.000 1.071 173 L CA 1.507 56.272 54.840 -0.124 0.000 0.744 173 L CB -0.771 41.208 42.059 -0.133 0.000 0.893 173 L HN -0.034 nan 8.230 nan 0.000 0.433 174 L N -0.357 120.643 121.223 -0.372 0.000 2.083 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 174 L C 2.738 179.486 176.870 -0.203 0.000 1.083 174 L CA 1.155 55.805 54.840 -0.316 0.000 0.752 174 L CB -1.357 40.451 42.059 -0.419 0.000 0.899 174 L HN 0.410 nan 8.230 nan 0.000 0.433 175 A N 0.277 122.990 122.820 -0.178 0.000 1.892 175 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 175 A C 2.409 179.937 177.584 -0.093 0.000 1.188 175 A CA 2.658 54.627 52.037 -0.114 0.000 0.631 175 A CB -1.021 17.925 19.000 -0.091 0.000 0.822 175 A HN 0.415 nan 8.150 nan 0.000 0.447 176 T N 0.440 114.946 114.554 -0.079 0.000 2.737 176 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 176 T C 1.832 176.451 174.700 -0.135 0.000 1.038 176 T CA 1.411 63.476 62.100 -0.059 0.000 1.144 176 T CB -0.434 68.450 68.868 0.026 0.000 0.866 176 T HN 0.373 nan 8.240 nan 0.000 0.434 177 L N 0.721 121.846 121.223 -0.163 0.000 2.043 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 177 L C 2.482 179.245 176.870 -0.177 0.000 1.075 177 L CA 1.429 56.146 54.840 -0.205 0.000 0.752 177 L CB -0.611 41.334 42.059 -0.190 0.000 0.891 177 L HN 0.225 nan 8.230 nan 0.000 0.432 178 K N -0.480 119.837 120.400 -0.139 0.000 2.519 178 K HA -0.126 4.194 4.320 -0.000 0.000 0.196 178 K C 1.811 178.349 176.600 -0.104 0.000 1.041 178 K CA 1.577 57.799 56.287 -0.109 0.000 0.954 178 K CB -0.246 32.200 32.500 -0.090 0.000 0.774 178 K HN 0.525 nan 8.250 nan 0.000 0.480 179 T N -2.068 112.412 114.554 -0.123 0.000 3.040 179 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 179 T C 0.626 175.236 174.700 -0.150 0.000 1.058 179 T CA -0.339 61.699 62.100 -0.104 0.000 0.988 179 T CB 0.022 68.850 68.868 -0.066 0.000 0.993 179 T HN -0.074 nan 8.240 nan 0.000 0.519 180 L N 2.209 123.285 121.223 -0.246 0.000 2.380 180 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 180 L C 0.525 177.261 176.870 -0.223 0.000 1.138 180 L CA -0.706 53.915 54.840 -0.366 0.000 0.832 180 L CB 0.669 42.367 42.059 -0.602 0.000 1.124 180 L HN 0.226 nan 8.230 nan 0.000 0.454 181 Q N 1.592 121.288 119.800 -0.174 0.000 2.340 181 Q HA 0.352 4.692 4.340 -0.000 0.000 0.249 181 Q C 0.130 176.088 176.000 -0.070 0.000 0.957 181 Q CA -0.633 55.128 55.803 -0.070 0.000 0.882 181 Q CB 1.285 30.025 28.738 0.004 0.000 1.235 181 Q HN 0.758 nan 8.270 nan 0.000 0.439 182 A N 1.219 124.018 122.820 -0.035 0.000 2.603 182 A HA 0.267 4.587 4.320 -0.000 0.000 0.235 182 A C 1.232 178.816 177.584 0.000 0.000 1.035 182 A CA 1.016 53.040 52.037 -0.022 0.000 0.755 182 A CB -0.615 18.389 19.000 0.007 0.000 0.954 182 A HN 1.039 nan 8.150 nan 0.000 0.511 183 G N 1.337 110.115 108.800 -0.038 0.000 2.234 183 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 183 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 183 G C 0.543 175.414 174.900 -0.048 0.000 0.997 183 G CA 0.348 45.411 45.100 -0.062 0.000 0.623 183 G HN 1.431 nan 8.290 nan 0.000 0.514 184 S N 0.654 116.343 115.700 -0.019 0.000 2.549 184 S HA 0.488 4.958 4.470 -0.000 0.000 0.286 184 S C 0.532 175.139 174.600 0.013 0.000 1.314 184 S CA 0.116 58.345 58.200 0.048 0.000 1.062 184 S CB 1.029 64.114 63.200 -0.191 0.000 0.865 184 S HN 0.409 nan 8.310 nan 0.000 0.498 185 I N 3.088 123.720 120.570 0.103 0.000 2.304 185 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 185 I C -0.621 175.547 176.117 0.084 0.000 1.018 185 I CA -0.497 60.820 61.300 0.028 0.000 1.260 185 I CB 0.943 38.897 38.000 -0.078 0.000 1.390 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 V N 7.576 127.524 119.914 0.057 0.000 2.311 186 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 186 V C -0.066 176.076 176.094 0.081 0.000 1.022 186 V CA -0.665 61.695 62.300 0.100 0.000 0.830 186 V CB 1.259 33.086 31.823 0.006 0.000 1.012 186 V HN 0.422 nan 8.190 nan 0.000 0.452 187 L N 7.549 128.781 121.223 0.014 0.000 2.315 187 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 187 L C -0.538 176.370 176.870 0.064 0.000 1.089 187 L CA 0.631 55.384 54.840 -0.145 0.000 0.833 187 L CB 0.256 41.960 42.059 -0.591 0.000 1.170 187 L HN 0.507 nan 8.230 nan 0.000 0.442 188 L N 5.239 126.517 121.223 0.092 0.000 2.354 188 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 188 L C -0.458 176.537 176.870 0.209 0.000 1.005 188 L CA -0.643 54.354 54.840 0.261 0.000 0.819 188 L CB 1.806 44.103 42.059 0.397 0.000 1.311 188 L HN 0.511 nan 8.230 nan 0.000 0.423 189 H N 2.664 121.879 119.070 0.241 0.000 2.581 189 H HA 0.197 4.753 4.556 -0.000 0.000 0.308 189 H C -1.777 173.839 175.328 0.480 0.000 1.040 189 H CA -1.779 54.437 56.048 0.280 0.000 1.231 189 H CB 1.519 31.432 29.762 0.252 0.000 1.396 189 H HN 0.390 nan 8.280 nan 0.000 0.467 190 P HA -0.043 nan 4.420 nan 0.000 0.237 190 P C 0.268 177.841 177.300 0.456 0.000 1.178 190 P CA 0.491 63.764 63.100 0.288 0.000 0.766 190 P CB 0.096 31.712 31.700 -0.139 0.000 0.876 191 C N -4.573 115.003 119.300 0.460 0.000 3.253 191 C HA 0.411 4.871 4.460 -0.000 0.000 0.342 191 C C -0.053 175.176 174.990 0.399 0.000 1.306 191 C CA -0.797 58.470 59.018 0.414 0.000 1.207 191 C CB 0.384 28.291 27.740 0.277 0.000 1.479 191 C HN 0.203 nan 8.230 nan 0.000 0.469 192 C N 1.809 121.311 119.300 0.336 0.000 4.300 192 C HA -0.137 4.323 4.460 -0.000 0.000 0.304 192 C C 0.642 175.810 174.990 0.297 0.000 1.367 192 C CA 1.175 60.347 59.018 0.256 0.000 2.032 192 C CB -3.454 24.407 27.740 0.202 0.000 1.285 192 C HN 1.236 nan 8.230 nan 0.000 0.737 193 H N 1.632 120.849 119.070 0.244 0.000 3.195 193 H HA 0.005 4.561 4.556 -0.000 0.000 0.302 193 H C 0.540 175.908 175.328 0.068 0.000 0.950 193 H CA 1.317 57.411 56.048 0.077 0.000 1.398 193 H CB 0.472 30.301 29.762 0.111 0.000 1.377 193 H HN 0.643 nan 8.280 nan 0.000 0.572 194 N N 6.836 125.224 118.700 -0.520 0.000 2.424 194 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 194 N C -2.164 172.956 175.510 -0.651 0.000 0.985 194 N CA -2.243 50.576 53.050 -0.385 0.000 0.921 194 N CB 1.589 40.002 38.487 -0.123 0.000 1.149 194 N HN 0.395 nan 8.380 nan 0.000 0.492 195 P HA 0.142 nan 4.420 nan 0.000 0.275 195 P C 0.605 177.829 177.300 -0.126 0.000 1.310 195 P CA 0.289 63.189 63.100 -0.333 0.000 0.904 195 P CB 0.349 31.970 31.700 -0.133 0.000 1.381 196 T N -5.337 109.188 114.554 -0.048 0.000 3.037 196 T HA 0.298 4.648 4.350 -0.000 0.000 0.251 196 T C 1.669 176.512 174.700 0.238 0.000 1.079 196 T CA 0.951 62.972 62.100 -0.130 0.000 1.067 196 T CB -0.906 67.711 68.868 -0.417 0.000 0.948 196 T HN 0.134 nan 8.240 nan 0.000 0.496 197 G N 1.575 110.582 108.800 0.344 0.000 2.189 197 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.267 197 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.267 197 G C 0.315 175.414 174.900 0.331 0.000 0.975 197 G CA 0.031 45.328 45.100 0.328 0.000 0.644 197 G HN 1.336 nan 8.290 nan 0.000 0.537 198 A N 0.595 123.637 122.820 0.369 0.000 2.343 198 A HA 0.588 4.908 4.320 -0.000 0.000 0.305 198 A C -0.074 177.677 177.584 0.278 0.000 1.308 198 A CA -0.050 52.145 52.037 0.262 0.000 0.949 198 A CB 0.360 19.489 19.000 0.215 0.000 1.148 198 A HN 0.224 nan 8.150 nan 0.000 0.545 199 D N 1.585 122.109 120.400 0.206 0.000 2.272 199 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 199 D C 0.226 176.535 176.300 0.016 0.000 0.990 199 D CA -0.174 53.984 54.000 0.263 0.000 0.931 199 D CB 1.335 42.313 40.800 0.297 0.000 1.195 199 D HN 0.449 nan 8.370 nan 0.000 0.477 200 L N 0.776 121.988 121.223 -0.018 0.000 2.436 200 L HA 0.233 4.573 4.340 -0.000 0.000 0.265 200 L C 1.337 178.158 176.870 -0.081 0.000 1.168 200 L CA -0.468 54.201 54.840 -0.284 0.000 0.815 200 L CB 0.498 42.096 42.059 -0.767 0.000 1.109 200 L HN 0.435 nan 8.230 nan 0.000 0.462 201 T N -1.967 112.481 114.554 -0.177 0.000 2.868 201 T HA 0.096 4.446 4.350 -0.000 0.000 0.292 201 T C 0.986 175.689 174.700 0.006 0.000 1.028 201 T CA -0.465 61.583 62.100 -0.087 0.000 1.059 201 T CB 0.630 69.399 68.868 -0.164 0.000 0.991 201 T HN 0.617 nan 8.240 nan 0.000 0.531 202 N N 1.226 119.897 118.700 -0.047 0.000 2.091 202 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 202 N C 1.148 176.675 175.510 0.029 0.000 1.021 202 N CA 1.952 54.886 53.050 -0.194 0.000 0.862 202 N CB -0.278 37.790 38.487 -0.698 0.000 1.018 202 N HN 0.722 nan 8.380 nan 0.000 0.429 203 D N 0.704 121.075 120.400 -0.047 0.000 2.144 203 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 203 D C 1.917 178.213 176.300 -0.007 0.000 0.984 203 D CA 0.934 54.929 54.000 -0.008 0.000 0.834 203 D CB -0.169 40.593 40.800 -0.064 0.000 0.955 203 D HN 0.330 nan 8.370 nan 0.000 0.465 204 Q N -0.669 119.015 119.800 -0.194 0.000 2.084 204 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 204 Q C 1.879 177.891 176.000 0.021 0.000 0.978 204 Q CA 1.028 56.593 55.803 -0.398 0.000 0.844 204 Q CB -0.215 27.951 28.738 -0.953 0.000 0.898 204 Q HN 0.473 nan 8.270 nan 0.000 0.426 205 W N 1.410 122.785 121.300 0.126 0.000 2.338 205 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 205 W C 1.765 178.411 176.519 0.212 0.000 1.212 205 W CA 0.745 58.225 57.345 0.225 0.000 1.264 205 W CB -0.025 29.626 29.460 0.318 0.000 1.142 205 W HN 0.192 nan 8.180 nan 0.000 0.512 206 D N -0.302 120.360 120.400 0.435 0.000 2.144 206 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 206 D C 2.160 178.601 176.300 0.234 0.000 0.984 206 D CA 1.681 55.864 54.000 0.305 0.000 0.834 206 D CB -0.795 40.151 40.800 0.243 0.000 0.955 206 D HN 0.159 nan 8.370 nan 0.000 0.465 207 A N 0.625 123.592 122.820 0.245 0.000 1.898 207 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 207 A C 2.535 180.220 177.584 0.169 0.000 1.181 207 A CA 0.923 53.090 52.037 0.217 0.000 0.620 207 A CB -0.631 18.585 19.000 0.360 0.000 0.819 207 A HN 0.126 nan 8.150 nan 0.000 0.442 208 V N 0.182 120.226 119.914 0.217 0.000 2.270 208 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 208 V C 2.425 178.615 176.094 0.160 0.000 1.043 208 V CA 2.027 64.419 62.300 0.153 0.000 1.014 208 V CB -0.676 31.260 31.823 0.188 0.000 0.645 208 V HN 0.575 nan 8.190 nan 0.000 0.447 209 I N 0.147 120.860 120.570 0.239 0.000 2.151 209 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 209 I C 2.595 178.770 176.117 0.097 0.000 1.080 209 I CA 2.246 63.646 61.300 0.168 0.000 1.339 209 I CB -0.401 37.701 38.000 0.171 0.000 1.039 209 I HN 0.460 nan 8.210 nan 0.000 0.409 210 E N 1.386 121.644 120.200 0.097 0.000 2.058 210 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 210 E C 2.288 178.906 176.600 0.029 0.000 0.997 210 E CA 1.674 58.110 56.400 0.059 0.000 0.801 210 E CB -0.113 29.624 29.700 0.062 0.000 0.746 210 E HN 0.483 nan 8.360 nan 0.000 0.450 211 I N 0.769 121.350 120.570 0.018 0.000 2.315 211 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 211 I C 2.350 178.452 176.117 -0.025 0.000 1.117 211 I CA 0.762 62.051 61.300 -0.018 0.000 1.404 211 I CB -0.103 37.868 38.000 -0.048 0.000 1.071 211 I HN 0.204 nan 8.210 nan 0.000 0.419 212 L N 0.320 121.540 121.223 -0.005 0.000 2.083 212 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 212 L C 2.568 179.429 176.870 -0.014 0.000 1.083 212 L CA 1.332 56.163 54.840 -0.016 0.000 0.752 212 L CB -0.566 41.502 42.059 0.015 0.000 0.899 212 L HN 0.221 nan 8.230 nan 0.000 0.433 213 K N 0.493 120.895 120.400 0.003 0.000 1.973 213 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 213 K C 2.222 178.819 176.600 -0.006 0.000 1.045 213 K CA 1.303 57.591 56.287 0.002 0.000 0.937 213 K CB -0.195 32.314 32.500 0.014 0.000 0.721 213 K HN 0.199 nan 8.250 nan 0.000 0.438 214 A N 1.604 124.420 122.820 -0.005 0.000 1.958 214 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 214 A C 1.923 179.496 177.584 -0.018 0.000 1.178 214 A CA 1.756 53.788 52.037 -0.009 0.000 0.642 214 A CB -0.477 18.517 19.000 -0.010 0.000 0.816 214 A HN 0.391 nan 8.150 nan 0.000 0.453 215 R N -1.322 119.160 120.500 -0.030 0.000 2.334 215 R HA 0.176 4.516 4.340 -0.000 0.000 0.216 215 R C -0.407 175.868 176.300 -0.042 0.000 0.905 215 R CA 0.385 56.459 56.100 -0.043 0.000 1.064 215 R CB 0.115 30.373 30.300 -0.069 0.000 1.046 215 R HN 0.607 nan 8.270 nan 0.000 0.508 216 E N 1.127 121.307 120.200 -0.033 0.000 2.340 216 E HA -0.178 4.172 4.350 -0.000 0.000 0.240 216 E C -0.836 175.732 176.600 -0.053 0.000 1.154 216 E CA 0.174 56.556 56.400 -0.029 0.000 0.717 216 E CB -1.233 28.461 29.700 -0.009 0.000 1.250 216 E HN 0.321 nan 8.360 nan 0.000 0.386 217 L N 0.281 121.464 121.223 -0.066 0.000 2.387 217 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 217 L C 0.773 177.591 176.870 -0.087 0.000 1.059 217 L CA -0.932 53.854 54.840 -0.089 0.000 0.801 217 L CB 0.933 42.933 42.059 -0.099 0.000 1.223 217 L HN 0.091 nan 8.230 nan 0.000 0.456 218 I N 2.882 123.393 120.570 -0.099 0.000 2.371 218 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 218 I C -2.276 173.821 176.117 -0.033 0.000 1.031 218 I CA -1.878 59.362 61.300 -0.100 0.000 1.180 218 I CB 1.274 39.163 38.000 -0.185 0.000 1.336 218 I HN 0.217 nan 8.210 nan 0.000 0.467 219 P HA 0.151 nan 4.420 nan 0.000 0.281 219 P C -0.928 176.400 177.300 0.047 0.000 1.252 219 P CA 0.042 63.162 63.100 0.033 0.000 0.778 219 P CB 0.444 32.160 31.700 0.026 0.000 0.895 220 F N 4.019 123.949 119.950 -0.033 0.000 2.382 220 F HA 0.388 4.915 4.527 -0.000 0.000 0.361 220 F C -0.671 175.102 175.800 -0.044 0.000 1.109 220 F CA -1.126 56.861 58.000 -0.022 0.000 1.031 220 F CB 0.794 39.779 39.000 -0.025 0.000 1.234 220 F HN 0.064 nan 8.300 nan 0.000 0.445 221 L N 5.009 126.400 121.223 0.280 0.000 2.289 221 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 221 L C -0.506 176.452 176.870 0.146 0.000 1.049 221 L CA -0.295 54.625 54.840 0.134 0.000 0.804 221 L CB 1.035 43.090 42.059 -0.005 0.000 1.195 221 L HN 0.443 nan 8.230 nan 0.000 0.428 222 D N 4.252 124.673 120.400 0.035 0.000 2.414 222 D HA 0.296 4.936 4.640 -0.000 0.000 0.232 222 D C -1.004 175.277 176.300 -0.032 0.000 1.070 222 D CA -0.176 53.821 54.000 -0.004 0.000 0.839 222 D CB 1.212 41.988 40.800 -0.041 0.000 1.079 222 D HN 0.400 nan 8.370 nan 0.000 0.521 223 I N 3.376 123.903 120.570 -0.072 0.000 2.502 223 I HA 0.417 4.587 4.170 -0.000 0.000 0.276 223 I C 0.292 176.277 176.117 -0.221 0.000 1.057 223 I CA -0.428 60.816 61.300 -0.094 0.000 1.163 223 I CB 1.023 38.962 38.000 -0.102 0.000 1.288 223 I HN 0.451 nan 8.210 nan 0.000 0.479 224 A N 5.681 128.301 122.820 -0.333 0.000 2.238 224 A HA 0.168 4.488 4.320 -0.000 0.000 0.210 224 A C 0.246 177.285 177.584 -0.909 0.000 1.179 224 A CA 0.570 52.184 52.037 -0.706 0.000 0.827 224 A CB -0.022 18.357 19.000 -1.035 0.000 0.856 224 A HN 0.757 nan 8.150 nan 0.000 0.488 225 Y N -0.546 119.632 120.300 -0.204 0.000 2.685 225 Y HA 0.294 4.844 4.550 -0.000 0.000 0.257 225 Y C 0.384 176.097 175.900 -0.311 0.000 1.053 225 Y CA -0.984 56.903 58.100 -0.354 0.000 1.106 225 Y CB -0.328 38.069 38.460 -0.106 0.000 1.193 225 Y HN 0.299 nan 8.280 nan 0.000 0.602 226 Q N 1.188 120.897 119.800 -0.152 0.000 2.264 226 Q HA 0.290 4.630 4.340 -0.000 0.000 0.296 226 Q C 1.180 177.103 176.000 -0.128 0.000 1.103 226 Q CA 1.691 57.442 55.803 -0.086 0.000 0.967 226 Q CB 0.105 28.809 28.738 -0.056 0.000 1.090 226 Q HN 0.864 nan 8.270 nan 0.000 0.379 227 G N 3.430 112.211 108.800 -0.032 0.000 2.195 227 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.224 227 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.224 227 G C 0.320 175.356 174.900 0.228 0.000 0.990 227 G CA 0.001 45.102 45.100 0.001 0.000 0.639 227 G HN 0.707 nan 8.290 nan 0.000 0.514 228 F N 1.173 121.116 119.950 -0.012 0.000 2.776 228 F HA 0.288 4.815 4.527 -0.000 0.000 0.300 228 F C 2.298 178.094 175.800 -0.006 0.000 1.116 228 F CA 0.173 58.159 58.000 -0.022 0.000 1.375 228 F CB 0.493 39.497 39.000 0.008 0.000 1.109 228 F HN 0.326 nan 8.300 nan 0.000 0.585 229 G N 0.230 109.151 108.800 0.202 0.000 2.568 229 G HA2 0.183 4.143 3.960 -0.000 0.000 0.212 229 G HA3 0.183 4.143 3.960 -0.000 0.000 0.212 229 G C 1.460 176.415 174.900 0.091 0.000 1.821 229 G CA 0.762 45.947 45.100 0.141 0.000 0.904 229 G HN 0.201 nan 8.290 nan 0.000 0.566 230 A N -1.386 121.482 122.820 0.080 0.000 2.014 230 A HA 0.629 4.949 4.320 -0.000 0.000 0.210 230 A C 1.100 178.702 177.584 0.031 0.000 1.188 230 A CA 1.519 53.586 52.037 0.049 0.000 0.731 230 A CB 0.030 19.059 19.000 0.048 0.000 0.858 230 A HN 1.789 nan 8.150 nan 0.000 0.464 234 E N 0.849 121.057 120.200 0.013 0.000 2.033 234 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 234 E C 1.480 178.111 176.600 0.051 0.000 0.979 234 E CA 1.731 58.151 56.400 0.033 0.000 0.802 234 E CB -0.082 29.644 29.700 0.043 0.000 0.763 234 E HN 0.587 nan 8.360 nan 0.000 0.449 235 E N 1.224 121.457 120.200 0.056 0.000 2.118 235 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 235 E C 1.587 178.246 176.600 0.098 0.000 0.992 235 E CA 1.138 57.586 56.400 0.079 0.000 0.804 235 E CB -0.121 29.610 29.700 0.051 0.000 0.741 235 E HN 0.155 nan 8.360 nan 0.000 0.458 236 D N -0.486 119.955 120.400 0.070 0.000 2.312 236 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 236 D C 0.923 177.242 176.300 0.031 0.000 0.964 236 D CA 0.980 55.025 54.000 0.075 0.000 0.877 236 D CB 0.026 40.866 40.800 0.066 0.000 0.924 236 D HN 0.194 nan 8.370 nan 0.000 0.515 237 A N -0.582 122.236 122.820 -0.003 0.000 2.415 237 A HA 0.052 4.372 4.320 -0.000 0.000 0.248 237 A C 1.423 178.934 177.584 -0.122 0.000 1.299 237 A CA -0.417 51.559 52.037 -0.102 0.000 0.899 237 A CB -0.487 18.424 19.000 -0.148 0.000 0.997 237 A HN 0.179 nan 8.150 nan 0.000 0.506 238 Y N 0.866 121.082 120.300 -0.141 0.000 2.053 238 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 238 Y C 2.448 178.208 175.900 -0.233 0.000 1.159 238 Y CA 2.115 60.140 58.100 -0.126 0.000 1.125 238 Y CB -0.422 38.004 38.460 -0.058 0.000 0.969 238 Y HN 0.354 nan 8.280 nan 0.000 0.492 239 A N 0.197 122.732 122.820 -0.475 0.000 1.972 239 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 239 A C 2.285 179.549 177.584 -0.534 0.000 1.169 239 A CA 1.893 53.473 52.037 -0.762 0.000 0.635 239 A CB -1.172 16.824 19.000 -1.673 0.000 0.810 239 A HN 0.622 nan 8.150 nan 0.000 0.446 240 I N -0.386 119.917 120.570 -0.446 0.000 2.226 240 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 240 I C 2.603 178.528 176.117 -0.320 0.000 1.100 240 I CA 1.286 62.357 61.300 -0.383 0.000 1.374 240 I CB -0.312 37.405 38.000 -0.472 0.000 1.057 240 I HN 0.307 nan 8.210 nan 0.000 0.413 241 R N 1.159 121.462 120.500 -0.328 0.000 2.115 241 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 241 R C 2.267 178.472 176.300 -0.158 0.000 1.100 241 R CA 1.385 57.365 56.100 -0.200 0.000 0.980 241 R CB -0.771 29.483 30.300 -0.077 0.000 0.875 241 R HN 0.340 nan 8.270 nan 0.000 0.445 242 A N 1.757 124.338 122.820 -0.397 0.000 1.929 242 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 242 A C 2.303 179.810 177.584 -0.128 0.000 1.176 242 A CA 0.696 52.539 52.037 -0.323 0.000 0.628 242 A CB -0.387 18.277 19.000 -0.560 0.000 0.816 242 A HN 0.130 nan 8.150 nan 0.000 0.444 243 I N -0.027 120.458 120.570 -0.141 0.000 2.163 243 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 243 I C 3.000 179.106 176.117 -0.019 0.000 1.085 243 I CA 1.136 62.398 61.300 -0.062 0.000 1.347 243 I CB -0.345 37.608 38.000 -0.078 0.000 1.044 243 I HN 0.365 nan 8.210 nan 0.000 0.408 244 A N 0.073 122.889 122.820 -0.006 0.000 1.865 244 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 244 A C 2.465 180.106 177.584 0.095 0.000 1.191 244 A CA 2.389 54.434 52.037 0.015 0.000 0.623 244 A CB -0.942 18.001 19.000 -0.096 0.000 0.826 244 A HN 0.395 nan 8.150 nan 0.000 0.444 245 S N -0.369 115.436 115.700 0.174 0.000 2.419 245 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 245 S C 1.951 176.585 174.600 0.056 0.000 1.019 245 S CA 1.113 59.400 58.200 0.145 0.000 0.982 245 S CB -0.336 62.921 63.200 0.095 0.000 0.789 245 S HN 0.808 nan 8.310 nan 0.000 0.490 246 A N 0.222 123.063 122.820 0.035 0.000 2.251 246 A HA 0.485 4.805 4.320 -0.000 0.000 0.209 246 A C 1.626 179.220 177.584 0.016 0.000 1.187 246 A CA 0.721 52.772 52.037 0.023 0.000 0.823 246 A CB -0.753 18.261 19.000 0.022 0.000 0.846 246 A HN 0.844 nan 8.150 nan 0.000 0.486 247 G N -1.041 107.768 108.800 0.015 0.000 2.198 247 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 247 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 247 G C 0.027 174.925 174.900 -0.003 0.000 1.025 247 G CA 0.453 45.554 45.100 0.002 0.000 0.769 247 G HN 1.164 nan 8.290 nan 0.000 0.507 248 L N 1.240 122.462 121.223 -0.003 0.000 2.260 248 L HA 0.717 5.057 4.340 -0.000 0.000 0.289 248 L C -1.910 174.951 176.870 -0.016 0.000 1.057 248 L CA -2.672 52.164 54.840 -0.006 0.000 0.811 248 L CB 0.659 42.717 42.059 -0.002 0.000 1.184 248 L HN -0.098 nan 8.230 nan 0.000 0.429 249 P HA 0.444 nan 4.420 nan 0.000 0.268 249 P C -1.126 176.150 177.300 -0.040 0.000 1.204 249 P CA -0.059 63.027 63.100 -0.022 0.000 0.768 249 P CB 1.024 32.722 31.700 -0.003 0.000 0.842 250 A N 2.502 125.289 122.820 -0.056 0.000 2.599 250 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 250 A C -1.907 175.588 177.584 -0.148 0.000 1.101 250 A CA -0.464 51.521 52.037 -0.087 0.000 0.674 250 A CB 0.791 19.755 19.000 -0.061 0.000 1.277 250 A HN 0.340 nan 8.150 nan 0.000 0.419 251 L N -0.343 120.717 121.223 -0.272 0.000 2.354 251 L HA 0.789 5.129 4.340 -0.000 0.000 0.264 251 L C -0.673 176.008 176.870 -0.316 0.000 1.008 251 L CA -0.716 53.861 54.840 -0.439 0.000 0.819 251 L CB 2.102 43.571 42.059 -0.984 0.000 1.339 251 L HN 0.449 nan 8.230 nan 0.000 0.420 252 V N 0.180 119.984 119.914 -0.184 0.000 2.577 252 V HA 0.582 4.702 4.120 -0.000 0.000 0.303 252 V C -0.529 175.599 176.094 0.056 0.000 1.042 252 V CA -0.718 61.559 62.300 -0.040 0.000 0.872 252 V CB 1.968 33.723 31.823 -0.114 0.000 0.998 252 V HN 0.819 nan 8.190 nan 0.000 0.423 253 S N 4.254 120.069 115.700 0.192 0.000 2.480 253 S HA 0.601 5.071 4.470 -0.000 0.000 0.286 253 S C -0.422 174.147 174.600 -0.053 0.000 1.180 253 S CA -0.846 57.414 58.200 0.100 0.000 1.075 253 S CB 1.094 64.390 63.200 0.159 0.000 0.996 253 S HN 0.888 nan 8.310 nan 0.000 0.487 254 N N 0.979 119.585 118.700 -0.156 0.000 2.272 254 N HA 0.445 5.185 4.740 -0.000 0.000 0.305 254 N C -1.443 173.823 175.510 -0.406 0.000 1.103 254 N CA -0.628 52.243 53.050 -0.298 0.000 0.791 254 N CB 2.186 40.453 38.487 -0.367 0.000 1.356 254 N HN 0.520 nan 8.380 nan 0.000 0.486 255 S N 0.844 116.267 115.700 -0.461 0.000 2.513 255 S HA 0.553 5.023 4.470 -0.000 0.000 0.299 255 S C -0.483 173.836 174.600 -0.467 0.000 1.087 255 S CA -0.752 57.191 58.200 -0.428 0.000 1.012 255 S CB 0.434 63.431 63.200 -0.338 0.000 1.044 255 S HN 0.511 nan 8.310 nan 0.000 0.485 256 F N 1.932 121.846 119.950 -0.060 0.000 2.695 256 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 256 F C 2.247 178.011 175.800 -0.060 0.000 1.091 256 F CA -0.407 57.611 58.000 0.030 0.000 1.300 256 F CB 0.404 39.407 39.000 0.006 0.000 1.071 256 F HN 0.509 nan 8.300 nan 0.000 0.578 257 S N 0.692 116.343 115.700 -0.081 0.000 2.359 257 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 257 S C 1.839 176.005 174.600 -0.724 0.000 1.035 257 S CA 1.571 59.580 58.200 -0.318 0.000 1.018 257 S CB -0.161 62.895 63.200 -0.240 0.000 0.876 257 S HN 0.304 nan 8.310 nan 0.000 0.448 258 K N 1.289 121.412 120.400 -0.462 0.000 2.128 258 K HA 0.262 4.582 4.320 -0.000 0.000 0.202 258 K C 2.008 178.563 176.600 -0.074 0.000 1.050 258 K CA 0.649 56.760 56.287 -0.293 0.000 0.966 258 K CB -0.266 32.231 32.500 -0.005 0.000 0.759 258 K HN 0.557 nan 8.250 nan 0.000 0.454 259 I N -2.594 117.908 120.570 -0.113 0.000 3.251 259 I HA 0.094 4.264 4.170 -0.000 0.000 0.277 259 I C 0.716 176.955 176.117 0.204 0.000 1.268 259 I CA 1.115 62.388 61.300 -0.046 0.000 1.449 259 I CB 0.092 38.006 38.000 -0.145 0.000 1.083 259 I HN -0.075 nan 8.210 nan 0.000 0.464 260 F N 1.206 121.274 119.950 0.197 0.000 2.682 260 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 260 F C 1.375 177.228 175.800 0.089 0.000 1.093 260 F CA -0.110 57.995 58.000 0.176 0.000 1.244 260 F CB 0.385 39.369 39.000 -0.026 0.000 1.052 260 F HN -0.043 nan 8.300 nan 0.000 0.573 261 S N 1.290 117.081 115.700 0.153 0.000 3.491 261 S HA -0.209 4.261 4.470 -0.000 0.000 0.371 261 S C 0.535 175.243 174.600 0.179 0.000 0.980 261 S CA 0.330 58.620 58.200 0.150 0.000 1.204 261 S CB -1.513 61.878 63.200 0.318 0.000 0.915 261 S HN 0.350 nan 8.310 nan 0.000 0.482 262 L N 0.180 121.424 121.223 0.036 0.000 3.141 262 L HA 0.230 4.570 4.340 -0.000 0.000 0.267 262 L C 1.255 178.173 176.870 0.081 0.000 1.281 262 L CA -0.398 54.502 54.840 0.100 0.000 1.037 262 L CB -0.037 42.058 42.059 0.060 0.000 1.407 262 L HN 0.412 nan 8.230 nan 0.000 0.566 263 Y N 0.806 121.179 120.300 0.121 0.000 1.997 263 Y HA -0.341 4.209 4.550 -0.000 0.000 0.265 263 Y C 2.444 178.391 175.900 0.078 0.000 1.193 263 Y CA 2.058 60.214 58.100 0.092 0.000 1.106 263 Y CB -0.846 37.665 38.460 0.085 0.000 0.940 263 Y HN 0.322 nan 8.280 nan 0.000 0.494 264 G N -1.025 107.936 108.800 0.268 0.000 2.744 264 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 264 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 264 G C 1.256 176.230 174.900 0.123 0.000 1.143 264 G CA 0.469 45.669 45.100 0.167 0.000 0.788 264 G HN 0.265 nan 8.290 nan 0.000 0.534 265 E N 0.391 120.671 120.200 0.133 0.000 2.474 265 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 265 E C 0.416 177.046 176.600 0.049 0.000 1.039 265 E CA -0.197 56.273 56.400 0.117 0.000 0.881 265 E CB 0.233 30.045 29.700 0.186 0.000 0.970 265 E HN 0.142 nan 8.360 nan 0.000 0.486 266 R N -0.098 120.428 120.500 0.044 0.000 3.084 266 R HA -0.109 4.231 4.340 -0.000 0.000 0.258 266 R C -0.246 176.042 176.300 -0.020 0.000 0.914 266 R CA 0.476 56.580 56.100 0.006 0.000 0.646 266 R CB -3.217 27.067 30.300 -0.027 0.000 1.330 266 R HN 0.066 nan 8.270 nan 0.000 0.465 267 V N -1.693 118.230 119.914 0.016 0.000 2.409 267 V HA 1.007 5.127 4.120 -0.000 0.000 0.291 267 V C 0.838 177.015 176.094 0.138 0.000 1.020 267 V CA 0.040 62.373 62.300 0.054 0.000 0.848 267 V CB 2.281 34.128 31.823 0.040 0.000 0.990 267 V HN 0.574 nan 8.190 nan 0.000 0.430 268 G N 2.358 111.229 108.800 0.117 0.000 2.870 268 G HA2 0.884 4.844 3.960 -0.000 0.000 0.299 268 G HA3 0.884 4.844 3.960 -0.000 0.000 0.299 268 G C -0.545 174.417 174.900 0.104 0.000 1.324 268 G CA -0.406 44.688 45.100 -0.009 0.000 0.808 268 G HN 1.331 nan 8.290 nan 0.000 0.535 269 G N -1.290 107.493 108.800 -0.028 0.000 2.706 269 G HA2 0.620 4.580 3.960 -0.000 0.000 0.297 269 G HA3 0.620 4.580 3.960 -0.000 0.000 0.297 269 G C -2.053 172.858 174.900 0.019 0.000 1.403 269 G CA -0.545 44.582 45.100 0.046 0.000 0.954 269 G HN 0.922 nan 8.290 nan 0.000 0.500 270 L N 1.279 122.530 121.223 0.046 0.000 2.305 270 L HA 0.774 5.114 4.340 -0.000 0.000 0.284 270 L C -0.189 176.670 176.870 -0.017 0.000 1.013 270 L CA -0.520 54.336 54.840 0.027 0.000 0.819 270 L CB 1.697 43.785 42.059 0.048 0.000 1.227 270 L HN 0.348 nan 8.230 nan 0.000 0.417 271 S N 4.006 119.685 115.700 -0.036 0.000 2.478 271 S HA 0.727 5.197 4.470 -0.000 0.000 0.312 271 S C -0.786 173.775 174.600 -0.066 0.000 1.094 271 S CA -0.585 57.602 58.200 -0.021 0.000 1.081 271 S CB 1.691 64.929 63.200 0.062 0.000 1.007 271 S HN 0.388 nan 8.310 nan 0.000 0.475 272 V N 4.728 124.584 119.914 -0.097 0.000 2.409 272 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 272 V C -0.275 175.760 176.094 -0.098 0.000 1.020 272 V CA -0.552 61.669 62.300 -0.132 0.000 0.848 272 V CB 1.294 32.992 31.823 -0.208 0.000 0.990 272 V HN 0.873 nan 8.190 nan 0.000 0.430 273 M N 4.617 124.175 119.600 -0.071 0.000 2.084 273 M HA 0.403 4.883 4.480 -0.000 0.000 0.351 273 M C -0.470 175.788 176.300 -0.069 0.000 1.240 273 M CA 0.073 55.325 55.300 -0.079 0.000 1.083 273 M CB 0.678 33.253 32.600 -0.041 0.000 1.593 273 M HN 0.594 nan 8.290 nan 0.000 0.463 274 C N 1.904 121.157 119.300 -0.079 0.000 2.547 274 C HA 0.321 4.781 4.460 -0.000 0.000 0.411 274 C C 1.753 176.717 174.990 -0.043 0.000 1.424 274 C CA -0.597 58.392 59.018 -0.049 0.000 1.848 274 C CB 1.247 28.955 27.740 -0.053 0.000 2.062 274 C HN 0.832 nan 8.230 nan 0.000 0.504 275 E N 0.863 121.049 120.200 -0.023 0.000 2.208 275 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 275 E C -0.264 176.320 176.600 -0.027 0.000 0.988 275 E CA 1.203 57.593 56.400 -0.017 0.000 0.828 275 E CB -0.089 29.610 29.700 -0.002 0.000 0.763 275 E HN 0.850 nan 8.360 nan 0.000 0.478 276 D N -3.599 116.780 120.400 -0.035 0.000 2.755 276 D HA 0.368 5.008 4.640 -0.000 0.000 0.277 276 D C 0.116 176.388 176.300 -0.046 0.000 1.261 276 D CA -0.160 53.817 54.000 -0.038 0.000 0.759 276 D CB 0.240 41.025 40.800 -0.026 0.000 1.279 276 D HN -0.101 nan 8.370 nan 0.000 0.420 277 A N -0.166 122.626 122.820 -0.047 0.000 1.940 277 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 277 A C 1.803 179.362 177.584 -0.042 0.000 1.176 277 A CA 1.918 53.925 52.037 -0.050 0.000 0.631 277 A CB -0.767 18.206 19.000 -0.044 0.000 0.814 277 A HN 0.633 nan 8.150 nan 0.000 0.446 278 E N 0.145 120.326 120.200 -0.032 0.000 2.106 278 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 278 E C 2.215 178.798 176.600 -0.028 0.000 0.984 278 E CA 1.102 57.486 56.400 -0.026 0.000 0.806 278 E CB -0.274 29.416 29.700 -0.018 0.000 0.750 278 E HN 0.488 nan 8.360 nan 0.000 0.458 279 A N 1.290 124.093 122.820 -0.029 0.000 1.902 279 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 279 A C 2.426 179.982 177.584 -0.046 0.000 1.181 279 A CA 2.021 54.041 52.037 -0.030 0.000 0.623 279 A CB -0.656 18.331 19.000 -0.022 0.000 0.818 279 A HN 0.341 nan 8.150 nan 0.000 0.443 280 A N -0.450 122.335 122.820 -0.059 0.000 1.933 280 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 280 A C 2.399 179.937 177.584 -0.077 0.000 1.175 280 A CA 1.860 53.848 52.037 -0.081 0.000 0.628 280 A CB -1.376 17.567 19.000 -0.096 0.000 0.814 280 A HN 0.728 nan 8.150 nan 0.000 0.444 281 G N -0.211 108.555 108.800 -0.057 0.000 2.446 281 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 281 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 281 G C 1.775 176.650 174.900 -0.041 0.000 1.168 281 G CA 1.097 46.170 45.100 -0.044 0.000 0.771 281 G HN 0.585 nan 8.290 nan 0.000 0.551 282 R N -0.386 120.091 120.500 -0.037 0.000 2.075 282 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 282 R C 2.675 178.947 176.300 -0.046 0.000 1.126 282 R CA 0.963 57.045 56.100 -0.030 0.000 0.963 282 R CB -0.648 29.638 30.300 -0.023 0.000 0.858 282 R HN 0.265 nan 8.270 nan 0.000 0.435 283 V N 1.411 121.278 119.914 -0.079 0.000 2.343 283 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 283 V C 2.159 178.134 176.094 -0.199 0.000 1.051 283 V CA 1.578 63.785 62.300 -0.154 0.000 1.036 283 V CB -0.482 31.231 31.823 -0.184 0.000 0.654 283 V HN 0.239 nan 8.190 nan 0.000 0.451 284 L N 1.491 122.631 121.223 -0.139 0.000 1.989 284 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 284 L C 2.386 179.208 176.870 -0.080 0.000 1.071 284 L CA 2.610 57.380 54.840 -0.117 0.000 0.749 284 L CB -1.524 40.488 42.059 -0.078 0.000 0.890 284 L HN 0.279 nan 8.230 nan 0.000 0.431 285 G N -1.368 107.405 108.800 -0.046 0.000 2.469 285 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 285 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 285 G C 1.432 176.339 174.900 0.011 0.000 1.136 285 G CA 0.732 45.824 45.100 -0.013 0.000 0.759 285 G HN 0.491 nan 8.290 nan 0.000 0.562 286 Q N -0.168 119.649 119.800 0.028 0.000 2.245 286 Q HA 0.169 4.509 4.340 -0.000 0.000 0.201 286 Q C 2.764 178.833 176.000 0.115 0.000 0.955 286 Q CA 0.370 56.260 55.803 0.144 0.000 0.870 286 Q CB -0.170 28.763 28.738 0.326 0.000 0.945 286 Q HN 0.509 nan 8.270 nan 0.000 0.461 287 L N 0.186 121.371 121.223 -0.064 0.000 2.056 287 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 287 L C 2.309 179.163 176.870 -0.026 0.000 1.078 287 L CA 1.074 55.858 54.840 -0.094 0.000 0.749 287 L CB -0.331 41.604 42.059 -0.206 0.000 0.901 287 L HN 0.153 nan 8.230 nan 0.000 0.433 288 K N 0.404 120.784 120.400 -0.033 0.000 2.009 288 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 288 K C 2.247 178.824 176.600 -0.038 0.000 1.049 288 K CA 1.673 57.937 56.287 -0.038 0.000 0.929 288 K CB -0.382 32.099 32.500 -0.031 0.000 0.714 288 K HN 0.271 nan 8.250 nan 0.000 0.440 289 A N 0.852 123.673 122.820 0.001 0.000 1.917 289 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 289 A C 2.219 179.806 177.584 0.005 0.000 1.182 289 A CA 2.371 54.415 52.037 0.011 0.000 0.633 289 A CB -1.162 17.872 19.000 0.057 0.000 0.819 289 A HN 0.357 nan 8.150 nan 0.000 0.448 290 T N -0.526 114.055 114.554 0.045 0.000 2.788 290 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 290 T C 1.820 176.485 174.700 -0.057 0.000 1.044 290 T CA 1.531 63.660 62.100 0.049 0.000 1.139 290 T CB -0.398 68.553 68.868 0.139 0.000 0.867 290 T HN 0.177 nan 8.240 nan 0.000 0.454 291 V N 1.112 120.942 119.914 -0.140 0.000 2.427 291 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 291 V C 2.611 178.467 176.094 -0.397 0.000 1.051 291 V CA 1.442 63.510 62.300 -0.387 0.000 1.048 291 V CB -0.567 31.042 31.823 -0.356 0.000 0.666 291 V HN 0.326 nan 8.190 nan 0.000 0.456 292 R N 0.157 120.527 120.500 -0.218 0.000 2.105 292 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 292 R C 2.350 178.569 176.300 -0.136 0.000 1.135 292 R CA 1.459 57.458 56.100 -0.168 0.000 0.967 292 R CB -0.118 30.120 30.300 -0.104 0.000 0.861 292 R HN 0.457 nan 8.270 nan 0.000 0.442 293 R N -0.509 119.928 120.500 -0.105 0.000 2.307 293 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 293 R C 1.268 177.532 176.300 -0.060 0.000 1.000 293 R CA 0.477 56.539 56.100 -0.064 0.000 1.023 293 R CB -0.027 30.253 30.300 -0.034 0.000 0.908 293 R HN 0.234 nan 8.270 nan 0.000 0.473 294 N N 0.140 118.771 118.700 -0.116 0.000 3.039 294 N HA -0.046 4.694 4.740 -0.000 0.000 0.231 294 N C 0.717 176.234 175.510 0.010 0.000 1.053 294 N CA 0.685 53.712 53.050 -0.037 0.000 1.191 294 N CB 0.212 38.705 38.487 0.010 0.000 1.597 294 N HN 0.155 nan 8.380 nan 0.000 0.585 295 Y N -1.515 118.787 120.300 0.003 0.000 2.563 295 Y HA 0.602 5.152 4.550 -0.000 0.000 0.250 295 Y C 0.913 176.810 175.900 -0.005 0.000 1.126 295 Y CA 0.158 58.261 58.100 0.004 0.000 1.231 295 Y CB 0.305 38.772 38.460 0.012 0.000 1.288 295 Y HN 0.019 nan 8.280 nan 0.000 0.537 296 S N 0.203 115.719 115.700 -0.306 0.000 1.539 296 S HA -0.255 4.215 4.470 -0.000 0.000 0.239 296 S C 0.375 174.873 174.600 -0.172 0.000 0.755 296 S CA 1.564 59.642 58.200 -0.204 0.000 1.322 296 S CB -1.765 61.359 63.200 -0.128 0.000 1.628 296 S HN 1.128 nan 8.310 nan 0.000 0.515 297 S N 1.368 117.083 115.700 0.025 0.000 2.552 297 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 297 S C -3.535 171.263 174.600 0.330 0.000 1.150 297 S CA -1.130 57.144 58.200 0.123 0.000 0.849 297 S CB 2.569 65.804 63.200 0.057 0.000 1.113 297 S HN 0.283 nan 8.310 nan 0.000 0.458 298 P HA 0.518 nan 4.420 nan 0.000 0.278 298 P C -2.771 174.565 177.300 0.059 0.000 1.258 298 P CA -1.685 61.504 63.100 0.149 0.000 0.811 298 P CB -0.480 31.266 31.700 0.076 0.000 1.063 299 P HA 0.091 nan 4.420 nan 0.000 0.275 299 P C 0.360 177.641 177.300 -0.032 0.000 1.228 299 P CA -0.015 63.087 63.100 0.003 0.000 0.786 299 P CB 0.703 32.400 31.700 -0.006 0.000 0.927 300 N N 1.708 120.410 118.700 0.002 0.000 2.148 300 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 300 N C 1.548 177.039 175.510 -0.031 0.000 1.031 300 N CA 0.795 53.831 53.050 -0.023 0.000 0.848 300 N CB -0.912 37.580 38.487 0.010 0.000 1.005 300 N HN 0.396 nan 8.380 nan 0.000 0.427 301 F N 0.719 120.605 119.950 -0.106 0.000 2.027 301 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 301 F C 2.141 177.860 175.800 -0.135 0.000 1.129 301 F CA 2.283 60.217 58.000 -0.110 0.000 1.195 301 F CB -0.782 38.168 39.000 -0.084 0.000 0.960 301 F HN 0.130 nan 8.300 nan 0.000 0.485 302 G N -0.842 107.843 108.800 -0.192 0.000 2.408 302 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 302 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 302 G C 1.706 176.361 174.900 -0.408 0.000 1.150 302 G CA 0.703 45.601 45.100 -0.336 0.000 0.776 302 G HN 0.663 nan 8.290 nan 0.000 0.542 303 A N 0.128 122.713 122.820 -0.393 0.000 1.933 303 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 303 A C 2.283 179.688 177.584 -0.299 0.000 1.175 303 A CA 2.175 53.894 52.037 -0.530 0.000 0.628 303 A CB -0.348 18.214 19.000 -0.729 0.000 0.814 303 A HN 0.414 nan 8.150 nan 0.000 0.444 304 Q N -0.456 119.159 119.800 -0.309 0.000 2.123 304 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 304 Q C 1.880 177.689 176.000 -0.318 0.000 0.966 304 Q CA 1.681 57.331 55.803 -0.256 0.000 0.845 304 Q CB -0.319 28.281 28.738 -0.230 0.000 0.907 304 Q HN 0.369 nan 8.270 nan 0.000 0.439 305 V N -0.822 118.809 119.914 -0.472 0.000 2.270 305 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 305 V C 2.183 178.003 176.094 -0.456 0.000 1.043 305 V CA 1.576 63.595 62.300 -0.467 0.000 1.014 305 V CB -0.675 30.794 31.823 -0.590 0.000 0.645 305 V HN 0.217 nan 8.190 nan 0.000 0.447 306 V N 0.503 120.047 119.914 -0.617 0.000 2.252 306 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 306 V C 2.769 178.516 176.094 -0.578 0.000 1.056 306 V CA 2.363 64.096 62.300 -0.945 0.000 1.022 306 V CB -1.339 29.799 31.823 -1.143 0.000 0.641 306 V HN 0.577 nan 8.190 nan 0.000 0.445 307 A N -0.061 122.578 122.820 -0.302 0.000 1.892 307 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 307 A C 2.431 179.907 177.584 -0.181 0.000 1.188 307 A CA 2.699 54.620 52.037 -0.193 0.000 0.631 307 A CB -0.982 17.975 19.000 -0.071 0.000 0.822 307 A HN 0.659 nan 8.150 nan 0.000 0.447 308 A N -0.810 121.902 122.820 -0.180 0.000 1.902 308 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 308 A C 2.252 179.770 177.584 -0.110 0.000 1.181 308 A CA 1.815 53.776 52.037 -0.128 0.000 0.623 308 A CB -0.943 17.982 19.000 -0.125 0.000 0.818 308 A HN 0.426 nan 8.150 nan 0.000 0.443 309 V N 0.035 119.864 119.914 -0.141 0.000 2.261 309 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 309 V C 2.490 178.527 176.094 -0.095 0.000 1.047 309 V CA 2.028 64.272 62.300 -0.094 0.000 1.015 309 V CB -0.696 31.086 31.823 -0.068 0.000 0.642 309 V HN 0.573 nan 8.190 nan 0.000 0.446 310 L N 0.200 121.323 121.223 -0.167 0.000 2.313 310 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 310 L C 1.645 178.474 176.870 -0.069 0.000 1.119 310 L CA 0.781 55.541 54.840 -0.133 0.000 0.809 310 L CB -0.411 41.515 42.059 -0.221 0.000 0.933 310 L HN 0.407 nan 8.230 nan 0.000 0.449 311 N N -0.657 118.000 118.700 -0.073 0.000 2.270 311 N HA 0.003 4.743 4.740 -0.000 0.000 0.198 311 N C -0.131 175.364 175.510 -0.025 0.000 1.117 311 N CA 0.350 53.375 53.050 -0.042 0.000 0.845 311 N CB 0.270 38.727 38.487 -0.049 0.000 0.980 311 N HN 0.225 nan 8.380 nan 0.000 0.486 312 D N 0.445 120.834 120.400 -0.018 0.000 2.425 312 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 312 D C 0.620 176.929 176.300 0.015 0.000 1.080 312 D CA -0.263 53.734 54.000 -0.004 0.000 0.836 312 D CB 2.002 42.798 40.800 -0.007 0.000 1.125 312 D HN -0.217 nan 8.370 nan 0.000 0.525 313 E N 2.970 123.181 120.200 0.018 0.000 2.048 313 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 313 E C 1.832 178.454 176.600 0.036 0.000 1.021 313 E CA 2.120 58.537 56.400 0.028 0.000 0.825 313 E CB -0.127 29.586 29.700 0.022 0.000 0.756 313 E HN 0.618 nan 8.360 nan 0.000 0.454 314 A N -0.016 122.822 122.820 0.030 0.000 1.972 314 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 314 A C 2.281 179.893 177.584 0.048 0.000 1.169 314 A CA 1.159 53.217 52.037 0.033 0.000 0.635 314 A CB -0.508 18.507 19.000 0.025 0.000 0.810 314 A HN 0.297 nan 8.150 nan 0.000 0.446 315 L N -1.000 120.252 121.223 0.048 0.000 2.095 315 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 315 L C 2.614 179.555 176.870 0.118 0.000 1.080 315 L CA 1.800 56.680 54.840 0.066 0.000 0.759 315 L CB -0.411 41.670 42.059 0.037 0.000 0.914 315 L HN 0.510 nan 8.230 nan 0.000 0.439 316 K N 0.541 121.009 120.400 0.112 0.000 2.057 316 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 316 K C 2.083 178.810 176.600 0.212 0.000 1.049 316 K CA 1.430 57.835 56.287 0.196 0.000 0.931 316 K CB -0.050 32.533 32.500 0.139 0.000 0.714 316 K HN 0.227 nan 8.250 nan 0.000 0.440 317 A N 0.373 123.262 122.820 0.115 0.000 1.898 317 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 317 A C 2.200 179.813 177.584 0.049 0.000 1.181 317 A CA 1.972 54.050 52.037 0.068 0.000 0.620 317 A CB -0.992 18.033 19.000 0.042 0.000 0.819 317 A HN 0.467 nan 8.150 nan 0.000 0.442 318 S N -1.717 114.023 115.700 0.067 0.000 2.383 318 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 318 S C 1.701 176.340 174.600 0.065 0.000 1.030 318 S CA 1.814 60.046 58.200 0.054 0.000 1.002 318 S CB -0.507 62.732 63.200 0.065 0.000 0.829 318 S HN 0.754 nan 8.310 nan 0.000 0.467 319 W N 1.719 122.970 121.300 -0.082 0.000 2.407 319 W HA 0.077 4.737 4.660 -0.000 0.000 0.305 319 W C 1.759 178.182 176.519 -0.160 0.000 1.196 319 W CA 1.158 58.409 57.345 -0.156 0.000 1.311 319 W CB -0.585 28.737 29.460 -0.230 0.000 1.135 319 W HN 0.273 nan 8.180 nan 0.000 0.514 320 L N 1.077 122.112 121.223 -0.313 0.000 2.079 320 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 320 L C 2.631 179.284 176.870 -0.361 0.000 1.081 320 L CA 1.952 56.492 54.840 -0.501 0.000 0.752 320 L CB -0.960 40.979 42.059 -0.201 0.000 0.896 320 L HN 0.023 nan 8.230 nan 0.000 0.433 321 K N 0.359 120.632 120.400 -0.211 0.000 2.097 321 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 321 K C 2.064 178.552 176.600 -0.186 0.000 1.050 321 K CA 1.593 57.788 56.287 -0.155 0.000 0.938 321 K CB 0.089 32.540 32.500 -0.082 0.000 0.718 321 K HN 0.267 nan 8.250 nan 0.000 0.442 322 E N -0.155 119.911 120.200 -0.223 0.000 2.112 322 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 322 E C 1.736 178.174 176.600 -0.269 0.000 0.979 322 E CA 0.739 57.023 56.400 -0.193 0.000 0.814 322 E CB 0.251 29.874 29.700 -0.128 0.000 0.762 322 E HN 0.095 nan 8.360 nan 0.000 0.460 323 V N 1.624 121.274 119.914 -0.440 0.000 2.407 323 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 323 V C 2.362 178.313 176.094 -0.238 0.000 1.055 323 V CA 1.784 63.854 62.300 -0.383 0.000 1.049 323 V CB -0.481 30.938 31.823 -0.674 0.000 0.662 323 V HN 0.291 nan 8.190 nan 0.000 0.455 324 E N 0.207 120.262 120.200 -0.242 0.000 2.110 324 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 324 E C 2.234 178.751 176.600 -0.140 0.000 0.988 324 E CA 1.279 57.585 56.400 -0.158 0.000 0.804 324 E CB -0.063 29.557 29.700 -0.134 0.000 0.745 324 E HN 0.735 nan 8.360 nan 0.000 0.458 325 E N 0.058 120.170 120.200 -0.146 0.000 2.031 325 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 325 E C 2.262 178.777 176.600 -0.142 0.000 0.994 325 E CA 1.325 57.657 56.400 -0.113 0.000 0.800 325 E CB -0.212 29.437 29.700 -0.085 0.000 0.752 325 E HN 0.236 nan 8.360 nan 0.000 0.447 326 M N 0.476 119.922 119.600 -0.255 0.000 2.073 326 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 326 M C 2.537 178.585 176.300 -0.420 0.000 1.070 326 M CA 1.618 56.622 55.300 -0.493 0.000 1.103 326 M CB -0.438 31.551 32.600 -1.019 0.000 1.321 326 M HN 0.016 nan 8.290 nan 0.000 0.405 327 R N 0.460 120.749 120.500 -0.352 0.000 2.097 327 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 327 R C 2.323 178.544 176.300 -0.132 0.000 1.135 327 R CA 2.625 58.593 56.100 -0.221 0.000 0.934 327 R CB -0.603 29.655 30.300 -0.069 0.000 0.846 327 R HN 0.591 nan 8.270 nan 0.000 0.431 328 T N -1.563 112.932 114.554 -0.098 0.000 2.833 328 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 328 T C 1.991 176.661 174.700 -0.050 0.000 1.054 328 T CA 1.175 63.238 62.100 -0.062 0.000 1.135 328 T CB -0.374 68.463 68.868 -0.052 0.000 0.869 328 T HN 0.308 nan 8.240 nan 0.000 0.466 329 R N 0.740 121.214 120.500 -0.044 0.000 2.091 329 R HA 0.012 4.352 4.340 -0.000 0.000 0.238 329 R C 2.439 178.728 176.300 -0.019 0.000 1.136 329 R CA 1.515 57.610 56.100 -0.008 0.000 0.959 329 R CB -0.472 29.864 30.300 0.062 0.000 0.856 329 R HN 0.498 nan 8.270 nan 0.000 0.437 330 I N 0.750 121.301 120.570 -0.032 0.000 2.252 330 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 330 I C 2.179 178.266 176.117 -0.051 0.000 1.102 330 I CA 1.079 62.347 61.300 -0.052 0.000 1.385 330 I CB -0.228 37.716 38.000 -0.093 0.000 1.064 330 I HN 0.212 nan 8.210 nan 0.000 0.414 331 L N 0.623 121.817 121.223 -0.047 0.000 2.042 331 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 331 L C 2.895 179.743 176.870 -0.037 0.000 1.076 331 L CA 1.423 56.242 54.840 -0.035 0.000 0.749 331 L CB -0.808 41.234 42.059 -0.029 0.000 0.893 331 L HN 0.256 nan 8.230 nan 0.000 0.432 332 A N -0.367 122.431 122.820 -0.038 0.000 1.877 332 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 332 A C 2.287 179.843 177.584 -0.047 0.000 1.186 332 A CA 1.580 53.594 52.037 -0.038 0.000 0.620 332 A CB -0.389 18.591 19.000 -0.034 0.000 0.822 332 A HN 0.271 nan 8.150 nan 0.000 0.443 333 M N -0.455 119.113 119.600 -0.053 0.000 2.213 333 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 333 M C 2.110 178.368 176.300 -0.071 0.000 1.062 333 M CA 1.324 56.583 55.300 -0.067 0.000 1.105 333 M CB -1.237 31.319 32.600 -0.074 0.000 1.385 333 M HN 0.421 nan 8.290 nan 0.000 0.417 334 R N -0.451 120.014 120.500 -0.058 0.000 2.075 334 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 334 R C 2.286 178.548 176.300 -0.063 0.000 1.126 334 R CA 0.932 56.997 56.100 -0.058 0.000 0.963 334 R CB -0.231 30.044 30.300 -0.041 0.000 0.858 334 R HN 0.446 nan 8.270 nan 0.000 0.435 335 Q N 0.654 120.424 119.800 -0.051 0.000 2.061 335 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 335 Q C 1.961 177.924 176.000 -0.061 0.000 0.984 335 Q CA 1.350 57.125 55.803 -0.047 0.000 0.846 335 Q CB -0.112 28.605 28.738 -0.036 0.000 0.902 335 Q HN 0.347 nan 8.270 nan 0.000 0.421 336 E N 0.615 120.774 120.200 -0.069 0.000 2.077 336 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 336 E C 2.128 178.661 176.600 -0.113 0.000 0.989 336 E CA 0.584 56.935 56.400 -0.082 0.000 0.800 336 E CB -0.288 29.364 29.700 -0.079 0.000 0.746 336 E HN 0.198 nan 8.360 nan 0.000 0.452 337 L N 0.566 121.710 121.223 -0.131 0.000 2.027 337 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 337 L C 2.332 179.071 176.870 -0.219 0.000 1.074 337 L CA 1.241 55.971 54.840 -0.183 0.000 0.745 337 L CB -0.532 41.422 42.059 -0.174 0.000 0.898 337 L HN -0.115 nan 8.230 nan 0.000 0.433 338 V N 0.329 120.137 119.914 -0.176 0.000 2.332 338 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 338 V C 2.687 178.699 176.094 -0.135 0.000 1.055 338 V CA 2.220 64.418 62.300 -0.169 0.000 1.038 338 V CB -0.824 30.961 31.823 -0.064 0.000 0.651 338 V HN 0.584 nan 8.190 nan 0.000 0.450 339 K N -0.014 120.328 120.400 -0.096 0.000 2.020 339 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 339 K C 2.016 178.561 176.600 -0.091 0.000 1.050 339 K CA 2.325 58.570 56.287 -0.069 0.000 0.929 339 K CB -0.276 32.188 32.500 -0.059 0.000 0.714 339 K HN 0.349 nan 8.250 nan 0.000 0.443 340 V N 1.588 121.425 119.914 -0.128 0.000 2.379 340 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 340 V C 2.384 178.364 176.094 -0.189 0.000 1.044 340 V CA 1.443 63.661 62.300 -0.137 0.000 1.036 340 V CB -0.379 31.359 31.823 -0.142 0.000 0.664 340 V HN 0.325 nan 8.190 nan 0.000 0.453 341 L N -0.127 120.903 121.223 -0.321 0.000 2.127 341 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 341 L C 2.675 179.312 176.870 -0.388 0.000 1.089 341 L CA 1.767 56.281 54.840 -0.542 0.000 0.757 341 L CB -0.479 40.917 42.059 -1.106 0.000 0.899 341 L HN 0.348 nan 8.230 nan 0.000 0.434 342 S N -0.895 114.692 115.700 -0.188 0.000 2.362 342 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 342 S C 2.047 176.688 174.600 0.069 0.000 1.032 342 S CA 1.648 59.901 58.200 0.089 0.000 0.973 342 S CB -0.154 63.110 63.200 0.108 0.000 0.849 342 S HN 0.630 nan 8.310 nan 0.000 0.465 343 T N -1.163 113.395 114.554 0.006 0.000 3.035 343 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 343 T C 1.490 176.197 174.700 0.012 0.000 1.109 343 T CA 1.335 63.442 62.100 0.011 0.000 1.119 343 T CB -0.206 68.657 68.868 -0.007 0.000 0.900 343 T HN 0.364 nan 8.240 nan 0.000 0.503 344 E N 0.558 120.757 120.200 -0.002 0.000 2.318 344 E HA 0.254 4.604 4.350 -0.000 0.000 0.193 344 E C 0.591 177.228 176.600 0.061 0.000 0.998 344 E CA 0.449 56.854 56.400 0.009 0.000 0.859 344 E CB 0.081 29.763 29.700 -0.030 0.000 0.812 344 E HN 0.529 nan 8.360 nan 0.000 0.492 345 M N 0.364 120.037 119.600 0.122 0.000 2.067 345 M HA 0.263 4.743 4.480 -0.000 0.000 0.214 345 M C -2.238 174.187 176.300 0.209 0.000 0.891 345 M CA -1.607 53.809 55.300 0.194 0.000 0.697 345 M CB 2.037 34.831 32.600 0.323 0.000 1.616 345 M HN -0.163 nan 8.290 nan 0.000 0.354 346 P HA -0.130 nan 4.420 nan 0.000 0.228 346 P C 0.309 177.657 177.300 0.079 0.000 1.151 346 P CA 1.211 64.370 63.100 0.097 0.000 0.770 346 P CB 0.223 31.958 31.700 0.059 0.000 0.786 347 E N -0.627 119.615 120.200 0.069 0.000 2.086 347 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 347 E C 0.714 177.304 176.600 -0.017 0.000 0.975 347 E CA 0.682 57.098 56.400 0.026 0.000 0.813 347 E CB -0.346 29.366 29.700 0.020 0.000 0.768 347 E HN 0.247 nan 8.360 nan 0.000 0.457 348 R N 1.161 121.629 120.500 -0.053 0.000 2.532 348 R HA 0.330 4.670 4.340 -0.000 0.000 0.272 348 R C -0.241 175.821 176.300 -0.397 0.000 1.032 348 R CA -0.745 55.197 56.100 -0.263 0.000 1.089 348 R CB 0.417 30.469 30.300 -0.414 0.000 1.098 348 R HN -0.032 nan 8.270 nan 0.000 0.526 349 N N 1.523 119.986 118.700 -0.396 0.000 2.425 349 N HA 0.118 4.858 4.740 -0.000 0.000 0.268 349 N C -0.991 174.356 175.510 -0.272 0.000 0.991 349 N CA -0.348 52.569 53.050 -0.222 0.000 0.931 349 N CB 0.565 39.004 38.487 -0.080 0.000 1.130 349 N HN 0.488 nan 8.380 nan 0.000 0.493 350 F N 0.963 120.981 119.950 0.113 0.000 2.668 350 F HA 0.297 4.824 4.527 -0.000 0.000 0.301 350 F C 1.228 176.988 175.800 -0.068 0.000 1.106 350 F CA -0.498 57.539 58.000 0.062 0.000 1.289 350 F CB 0.584 39.576 39.000 -0.014 0.000 1.006 350 F HN 0.412 nan 8.300 nan 0.000 0.535 351 D N -0.421 120.075 120.400 0.159 0.000 2.269 351 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 351 D C 2.119 178.463 176.300 0.074 0.000 0.963 351 D CA 0.960 55.014 54.000 0.089 0.000 0.864 351 D CB -0.276 40.572 40.800 0.081 0.000 0.936 351 D HN 0.502 nan 8.370 nan 0.000 0.505 352 Y N 0.445 120.801 120.300 0.094 0.000 2.298 352 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 352 Y C 1.913 177.898 175.900 0.142 0.000 1.164 352 Y CA 0.869 59.030 58.100 0.103 0.000 1.229 352 Y CB -0.865 37.657 38.460 0.103 0.000 0.977 352 Y HN -0.085 nan 8.280 nan 0.000 0.538 353 L N 0.142 120.972 121.223 -0.655 0.000 2.291 353 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 353 L C 2.057 178.860 176.870 -0.111 0.000 1.120 353 L CA 0.707 55.315 54.840 -0.387 0.000 0.799 353 L CB -0.280 41.544 42.059 -0.393 0.000 0.925 353 L HN 0.376 nan 8.230 nan 0.000 0.446 354 L N -1.182 120.004 121.223 -0.062 0.000 2.416 354 L HA 0.026 4.366 4.340 -0.000 0.000 0.216 354 L C 1.936 178.821 176.870 0.025 0.000 1.098 354 L CA 0.144 54.978 54.840 -0.010 0.000 0.840 354 L CB -0.364 41.693 42.059 -0.003 0.000 0.981 354 L HN 0.235 nan 8.230 nan 0.000 0.462 355 N N 0.096 118.827 118.700 0.052 0.000 2.300 355 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 355 N C 0.713 176.281 175.510 0.096 0.000 1.016 355 N CA 0.548 53.641 53.050 0.071 0.000 0.876 355 N CB 0.022 38.559 38.487 0.085 0.000 0.979 355 N HN 0.435 nan 8.380 nan 0.000 0.432 356 Q N 0.295 120.172 119.800 0.129 0.000 2.471 356 Q HA 0.321 4.661 4.340 -0.000 0.000 0.223 356 Q C -0.136 175.937 176.000 0.122 0.000 1.045 356 Q CA 0.309 56.211 55.803 0.164 0.000 0.956 356 Q CB 0.934 29.811 28.738 0.230 0.000 1.249 356 Q HN 0.045 nan 8.270 nan 0.000 0.549 357 R N -0.460 120.125 120.500 0.142 0.000 2.626 357 R HA 0.582 4.922 4.340 -0.000 0.000 0.274 357 R C -0.478 175.884 176.300 0.103 0.000 1.031 357 R CA -0.031 56.137 56.100 0.112 0.000 0.898 357 R CB 2.043 32.422 30.300 0.133 0.000 1.222 357 R HN 0.926 nan 8.270 nan 0.000 0.455 358 G N 1.377 110.205 108.800 0.047 0.000 2.512 358 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.210 358 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.210 358 G C 0.527 175.330 174.900 -0.162 0.000 1.295 358 G CA -0.154 44.930 45.100 -0.027 0.000 0.934 358 G HN 0.495 nan 8.290 nan 0.000 0.554 359 M N -0.282 119.060 119.600 -0.430 0.000 2.394 359 M HA 0.244 4.724 4.480 -0.000 0.000 0.264 359 M C 0.497 176.413 176.300 -0.641 0.000 1.073 359 M CA 1.230 56.134 55.300 -0.659 0.000 1.111 359 M CB -0.126 31.788 32.600 -1.144 0.000 1.401 359 M HN 0.243 nan 8.290 nan 0.000 0.448 360 F N -0.980 118.952 119.950 -0.030 0.000 2.538 360 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 360 F C 0.276 176.134 175.800 0.098 0.000 1.066 360 F CA -0.875 57.148 58.000 0.039 0.000 0.946 360 F CB 1.788 40.804 39.000 0.027 0.000 1.199 360 F HN -0.306 nan 8.300 nan 0.000 0.473 361 S N 0.449 116.367 115.700 0.362 0.000 2.570 361 S HA 0.435 4.905 4.470 -0.000 0.000 0.286 361 S C -1.746 173.098 174.600 0.406 0.000 1.099 361 S CA -0.593 57.808 58.200 0.334 0.000 0.913 361 S CB 1.223 64.575 63.200 0.252 0.000 1.085 361 S HN 0.542 nan 8.310 nan 0.000 0.480 362 Y N 2.029 122.441 120.300 0.187 0.000 2.404 362 Y HA 0.154 4.704 4.550 -0.000 0.000 0.344 362 Y C 1.981 178.012 175.900 0.218 0.000 0.970 362 Y CA -0.415 57.722 58.100 0.061 0.000 1.180 362 Y CB 0.994 39.284 38.460 -0.283 0.000 1.138 362 Y HN 0.910 nan 8.280 nan 0.000 0.510 363 T N -0.454 114.182 114.554 0.136 0.000 2.904 363 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 363 T C 1.641 176.405 174.700 0.107 0.000 1.059 363 T CA 0.987 63.197 62.100 0.182 0.000 1.137 363 T CB -0.094 68.759 68.868 -0.026 0.000 0.879 363 T HN 1.022 nan 8.240 nan 0.000 0.467 364 G N 0.667 109.430 108.800 -0.062 0.000 2.195 364 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.246 364 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.246 364 G C -0.129 174.706 174.900 -0.108 0.000 0.984 364 G CA -0.028 45.029 45.100 -0.071 0.000 0.633 364 G HN 0.541 nan 8.290 nan 0.000 0.525 365 L N 2.153 123.285 121.223 -0.152 0.000 2.461 365 L HA 0.563 4.903 4.340 -0.000 0.000 0.272 365 L C 1.575 178.359 176.870 -0.144 0.000 1.197 365 L CA 0.291 55.034 54.840 -0.162 0.000 0.836 365 L CB 1.006 42.919 42.059 -0.242 0.000 1.105 365 L HN 0.637 nan 8.230 nan 0.000 0.477 366 S N 1.502 117.140 115.700 -0.105 0.000 2.655 366 S HA 0.490 4.960 4.470 -0.000 0.000 0.265 366 S C 1.151 175.704 174.600 -0.078 0.000 1.240 366 S CA -0.124 58.027 58.200 -0.082 0.000 0.986 366 S CB 0.887 64.055 63.200 -0.054 0.000 0.985 366 S HN 0.686 nan 8.310 nan 0.000 0.562 367 A N 0.669 123.453 122.820 -0.060 0.000 2.019 367 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 367 A C 2.269 179.830 177.584 -0.040 0.000 1.164 367 A CA 1.621 53.629 52.037 -0.049 0.000 0.644 367 A CB -1.557 17.421 19.000 -0.036 0.000 0.805 367 A HN 1.249 nan 8.150 nan 0.000 0.449 368 A N -0.795 122.004 122.820 -0.034 0.000 1.874 368 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 368 A C 2.085 179.656 177.584 -0.022 0.000 1.189 368 A CA 1.460 53.484 52.037 -0.023 0.000 0.615 368 A CB -0.513 18.478 19.000 -0.016 0.000 0.830 368 A HN 0.565 nan 8.150 nan 0.000 0.443 369 Q N -0.377 119.401 119.800 -0.037 0.000 2.096 369 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 369 Q C 2.099 178.072 176.000 -0.045 0.000 0.982 369 Q CA 1.819 57.596 55.803 -0.044 0.000 0.850 369 Q CB -0.363 28.325 28.738 -0.082 0.000 0.901 369 Q HN 0.480 nan 8.270 nan 0.000 0.422 370 V N 1.169 121.047 119.914 -0.060 0.000 2.295 370 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 370 V C 1.629 177.700 176.094 -0.038 0.000 1.049 370 V CA 1.935 64.204 62.300 -0.051 0.000 1.024 370 V CB -0.516 31.272 31.823 -0.059 0.000 0.648 370 V HN 0.366 nan 8.190 nan 0.000 0.447 371 D N -0.202 120.176 120.400 -0.036 0.000 2.116 371 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 371 D C 2.300 178.587 176.300 -0.022 0.000 0.998 371 D CA 1.814 55.791 54.000 -0.039 0.000 0.836 371 D CB -0.240 40.543 40.800 -0.028 0.000 0.951 371 D HN 0.354 nan 8.370 nan 0.000 0.449 372 R N 0.368 120.877 120.500 0.016 0.000 2.081 372 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 372 R C 2.541 178.938 176.300 0.162 0.000 1.131 372 R CA 0.744 56.888 56.100 0.073 0.000 0.960 372 R CB -0.394 29.962 30.300 0.093 0.000 0.856 372 R HN 0.137 nan 8.270 nan 0.000 0.436 373 L N 0.346 121.651 121.223 0.136 0.000 1.989 373 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 373 L C 2.923 179.878 176.870 0.141 0.000 1.071 373 L CA 1.994 56.954 54.840 0.200 0.000 0.749 373 L CB -0.509 41.622 42.059 0.120 0.000 0.890 373 L HN 0.296 nan 8.230 nan 0.000 0.431 374 R N 0.053 120.521 120.500 -0.053 0.000 2.073 374 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 374 R C 2.216 178.410 176.300 -0.176 0.000 1.134 374 R CA 1.904 57.815 56.100 -0.314 0.000 0.952 374 R CB -0.083 29.879 30.300 -0.564 0.000 0.850 374 R HN 0.237 nan 8.270 nan 0.000 0.433 375 E N 0.398 120.543 120.200 -0.092 0.000 2.028 375 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 375 E C 1.776 178.331 176.600 -0.075 0.000 0.988 375 E CA 1.939 58.295 56.400 -0.072 0.000 0.799 375 E CB 0.017 29.687 29.700 -0.050 0.000 0.755 375 E HN 0.488 nan 8.360 nan 0.000 0.447 376 E N -1.931 118.219 120.200 -0.083 0.000 2.140 376 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 376 E C 1.187 177.513 176.600 -0.457 0.000 0.973 376 E CA 0.567 56.784 56.400 -0.305 0.000 0.829 376 E CB 0.005 29.459 29.700 -0.410 0.000 0.781 376 E HN 0.303 nan 8.360 nan 0.000 0.466 377 F N -0.694 119.269 119.950 0.021 0.000 2.720 377 F HA 0.366 4.893 4.527 -0.000 0.000 0.301 377 F C 1.356 177.201 175.800 0.075 0.000 1.103 377 F CA 0.410 58.437 58.000 0.045 0.000 1.291 377 F CB 1.291 40.325 39.000 0.058 0.000 1.086 377 F HN 0.152 nan 8.300 nan 0.000 0.592 378 G N 1.448 110.383 108.800 0.225 0.000 2.198 378 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 378 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 378 G C -0.269 174.887 174.900 0.428 0.000 1.025 378 G CA 0.235 45.519 45.100 0.307 0.000 0.769 378 G HN 0.169 nan 8.290 nan 0.000 0.507 379 V N 0.768 120.892 119.914 0.349 0.000 2.347 379 V HA 0.490 4.610 4.120 -0.000 0.000 0.280 379 V C -0.250 176.045 176.094 0.336 0.000 1.021 379 V CA -1.067 61.440 62.300 0.345 0.000 0.847 379 V CB 0.887 32.861 31.823 0.250 0.000 0.990 379 V HN 0.231 nan 8.190 nan 0.000 0.444 380 Y N 5.457 125.853 120.300 0.160 0.000 2.367 380 Y HA 0.579 5.129 4.550 -0.000 0.000 0.342 380 Y C 0.330 176.277 175.900 0.079 0.000 0.979 380 Y CA -0.555 57.617 58.100 0.122 0.000 1.161 380 Y CB 0.887 39.412 38.460 0.108 0.000 1.155 380 Y HN 0.430 nan 8.280 nan 0.000 0.503 381 L N 4.303 125.631 121.223 0.174 0.000 2.299 381 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 381 L C 0.169 177.093 176.870 0.089 0.000 1.012 381 L CA -1.451 53.464 54.840 0.124 0.000 0.816 381 L CB 1.677 43.782 42.059 0.077 0.000 1.355 381 L HN 0.499 nan 8.230 nan 0.000 0.457 382 I N -1.969 118.636 120.570 0.058 0.000 2.566 382 I HA 0.431 4.601 4.170 -0.000 0.000 0.303 382 I C 1.218 177.327 176.117 -0.014 0.000 0.983 382 I CA -0.659 60.661 61.300 0.034 0.000 1.235 382 I CB 1.652 39.677 38.000 0.042 0.000 1.386 382 I HN 0.696 nan 8.210 nan 0.000 0.494 383 A N 3.462 126.273 122.820 -0.014 0.000 1.971 383 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 383 A C 2.267 179.806 177.584 -0.075 0.000 1.182 383 A CA 2.706 54.721 52.037 -0.037 0.000 0.649 383 A CB -1.354 17.633 19.000 -0.021 0.000 0.818 383 A HN 1.027 nan 8.150 nan 0.000 0.458 384 S N -1.859 113.790 115.700 -0.085 0.000 2.547 384 S HA 0.293 4.763 4.470 -0.000 0.000 0.235 384 S C 1.559 175.928 174.600 -0.385 0.000 0.980 384 S CA 1.217 59.316 58.200 -0.169 0.000 0.941 384 S CB -0.570 62.587 63.200 -0.071 0.000 0.763 384 S HN 2.087 nan 8.310 nan 0.000 0.532 385 G N 1.216 109.852 108.800 -0.273 0.000 2.176 385 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 385 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 385 G C 0.123 174.860 174.900 -0.271 0.000 0.979 385 G CA 0.094 45.010 45.100 -0.306 0.000 0.641 385 G HN 0.748 nan 8.290 nan 0.000 0.530 386 R N 0.935 121.318 120.500 -0.195 0.000 2.522 386 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 386 R C 1.029 177.403 176.300 0.123 0.000 1.032 386 R CA 0.496 56.639 56.100 0.072 0.000 1.049 386 R CB 0.006 30.378 30.300 0.120 0.000 0.956 386 R HN 0.583 nan 8.270 nan 0.000 0.422 387 M N 3.940 123.668 119.600 0.214 0.000 2.528 387 M HA 0.332 4.812 4.480 -0.000 0.000 0.321 387 M C -1.138 175.364 176.300 0.337 0.000 1.153 387 M CA -0.835 54.610 55.300 0.242 0.000 0.951 387 M CB 1.930 34.676 32.600 0.243 0.000 1.705 387 M HN 0.585 nan 8.290 nan 0.000 0.451 388 C N 3.817 123.299 119.300 0.303 0.000 2.281 388 C HA 0.401 4.861 4.460 -0.000 0.000 0.336 388 C C 1.591 176.627 174.990 0.076 0.000 1.217 388 C CA -0.433 58.732 59.018 0.246 0.000 1.730 388 C CB -0.138 27.747 27.740 0.243 0.000 2.338 388 C HN 0.872 nan 8.230 nan 0.000 0.521 389 V N 5.725 125.643 119.914 0.007 0.000 2.594 389 V HA -0.149 3.971 4.120 -0.000 0.000 0.253 389 V C 2.483 178.532 176.094 -0.076 0.000 1.069 389 V CA 2.295 64.579 62.300 -0.028 0.000 1.082 389 V CB -0.823 30.980 31.823 -0.032 0.000 0.680 389 V HN 1.020 nan 8.190 nan 0.000 0.469 390 A N 0.377 123.130 122.820 -0.111 0.000 2.172 390 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 390 A C 2.235 179.776 177.584 -0.073 0.000 1.154 390 A CA 1.306 53.243 52.037 -0.166 0.000 0.701 390 A CB -0.648 18.201 19.000 -0.251 0.000 0.789 390 A HN 0.538 nan 8.150 nan 0.000 0.465 391 G N -0.746 108.048 108.800 -0.010 0.000 2.744 391 G HA2 0.270 4.230 3.960 -0.000 0.000 0.211 391 G HA3 0.270 4.230 3.960 -0.000 0.000 0.211 391 G C 0.553 175.350 174.900 -0.171 0.000 1.143 391 G CA -0.096 44.940 45.100 -0.107 0.000 0.788 391 G HN 0.417 nan 8.290 nan 0.000 0.534 392 L N 1.072 122.220 121.223 -0.125 0.000 2.375 392 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 392 L C -0.202 176.594 176.870 -0.124 0.000 1.107 392 L CA -0.844 53.921 54.840 -0.125 0.000 0.806 392 L CB 1.391 43.383 42.059 -0.112 0.000 1.146 392 L HN 0.304 nan 8.230 nan 0.000 0.447 393 N N -2.394 116.238 118.700 -0.113 0.000 2.708 393 N HA 0.186 4.926 4.740 -0.000 0.000 0.257 393 N C 0.245 175.706 175.510 -0.081 0.000 1.373 393 N CA -0.358 52.637 53.050 -0.092 0.000 0.843 393 N CB 0.892 39.326 38.487 -0.088 0.000 1.503 393 N HN 0.500 nan 8.380 nan 0.000 0.504 394 T N -3.597 110.918 114.554 -0.065 0.000 2.897 394 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 394 T C 1.425 176.091 174.700 -0.057 0.000 1.084 394 T CA 1.164 63.228 62.100 -0.059 0.000 1.123 394 T CB -0.572 68.269 68.868 -0.046 0.000 0.865 394 T HN 0.687 nan 8.240 nan 0.000 0.496 395 A N 2.248 125.035 122.820 -0.056 0.000 2.123 395 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 395 A C 2.051 179.602 177.584 -0.056 0.000 1.152 395 A CA 0.994 53.001 52.037 -0.050 0.000 0.728 395 A CB -0.366 18.608 19.000 -0.042 0.000 0.814 395 A HN 0.751 nan 8.150 nan 0.000 0.464 396 N N -1.697 116.960 118.700 -0.072 0.000 2.193 396 N HA 0.010 4.750 4.740 -0.000 0.000 0.210 396 N C 0.918 176.367 175.510 -0.103 0.000 1.215 396 N CA 0.749 53.753 53.050 -0.076 0.000 0.901 396 N CB -0.313 38.128 38.487 -0.076 0.000 1.060 396 N HN 0.034 nan 8.380 nan 0.000 0.508 397 V N 0.550 120.396 119.914 -0.113 0.000 2.490 397 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 397 V C 2.243 178.236 176.094 -0.169 0.000 1.061 397 V CA 2.020 64.231 62.300 -0.148 0.000 1.064 397 V CB -0.345 31.398 31.823 -0.133 0.000 0.670 397 V HN 0.454 nan 8.190 nan 0.000 0.461 398 Q N -0.517 119.206 119.800 -0.128 0.000 2.062 398 Q HA -0.173 4.167 4.340 -0.000 0.000 0.196 398 Q C 2.530 178.453 176.000 -0.129 0.000 0.967 398 Q CA 1.426 57.156 55.803 -0.122 0.000 0.832 398 Q CB -0.183 28.506 28.738 -0.082 0.000 0.899 398 Q HN 0.571 nan 8.270 nan 0.000 0.442 399 R N -0.255 120.186 120.500 -0.099 0.000 2.103 399 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 399 R C 2.166 178.379 176.300 -0.144 0.000 1.142 399 R CA 1.565 57.618 56.100 -0.079 0.000 0.960 399 R CB -0.223 30.059 30.300 -0.029 0.000 0.858 399 R HN 0.174 nan 8.270 nan 0.000 0.439 400 V N 0.634 120.422 119.914 -0.210 0.000 2.295 400 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 400 V C 2.437 178.166 176.094 -0.608 0.000 1.049 400 V CA 2.004 64.080 62.300 -0.372 0.000 1.024 400 V CB -0.686 30.895 31.823 -0.404 0.000 0.648 400 V HN 0.538 nan 8.190 nan 0.000 0.447 401 A N -0.379 122.152 122.820 -0.483 0.000 1.902 401 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 401 A C 2.270 179.713 177.584 -0.236 0.000 1.181 401 A CA 1.831 53.617 52.037 -0.419 0.000 0.623 401 A CB -0.410 18.405 19.000 -0.308 0.000 0.818 401 A HN 0.552 nan 8.150 nan 0.000 0.443 402 K N -0.253 120.032 120.400 -0.191 0.000 2.097 402 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 402 K C 2.244 178.719 176.600 -0.208 0.000 1.049 402 K CA 1.029 57.235 56.287 -0.135 0.000 0.933 402 K CB -0.307 32.144 32.500 -0.083 0.000 0.717 402 K HN 0.441 nan 8.250 nan 0.000 0.442 403 A N 1.142 123.783 122.820 -0.298 0.000 1.930 403 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 403 A C 1.847 179.280 177.584 -0.252 0.000 1.175 403 A CA 1.113 52.809 52.037 -0.567 0.000 0.627 403 A CB -0.498 18.234 19.000 -0.446 0.000 0.815 403 A HN 0.122 nan 8.150 nan 0.000 0.443 404 F N 0.325 120.114 119.950 -0.268 0.000 2.146 404 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 404 F C 1.987 177.711 175.800 -0.126 0.000 1.096 404 F CA -0.099 57.803 58.000 -0.163 0.000 1.275 404 F CB -1.198 37.738 39.000 -0.106 0.000 1.008 404 F HN 0.227 nan 8.300 nan 0.000 0.480 408 V N 1.296 121.182 119.914 -0.047 0.000 3.661 408 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 408 V C 0.795 176.888 176.094 -0.003 0.000 1.315 408 V CA 1.009 63.300 62.300 -0.016 0.000 1.072 408 V CB -0.046 31.748 31.823 -0.047 0.000 0.830 408 V HN 0.525 nan 8.190 nan 0.000 0.443 409 M N 0.000 119.604 119.600 0.007 0.000 2.572 409 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 409 M CA 0.000 55.311 55.300 0.018 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