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_D 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 0.000 176.130 176.300 -0.283 0.000 1.140 5 M CA 0.000 55.078 55.300 -0.369 0.000 0.988 5 M CB 0.000 32.185 32.600 -0.692 0.000 1.302 6 F N 1.070 121.021 119.950 0.002 0.000 2.732 6 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 6 F C 1.455 177.258 175.800 0.004 0.000 1.110 6 F CA -0.231 57.770 58.000 0.003 0.000 1.355 6 F CB -0.012 38.991 39.000 0.004 0.000 1.081 6 F HN 0.196 nan 8.300 nan 0.000 0.565 7 Q N 1.126 121.001 119.800 0.125 0.000 2.242 7 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 7 Q C 1.303 177.347 176.000 0.073 0.000 0.992 7 Q CA 1.553 57.403 55.803 0.079 0.000 0.889 7 Q CB -0.253 28.507 28.738 0.036 0.000 0.913 7 Q HN 0.338 nan 8.270 nan 0.000 0.422 8 K N -0.288 120.159 120.400 0.079 0.000 2.437 8 K HA 0.179 4.499 4.320 -0.000 0.000 0.205 8 K C -0.713 175.927 176.600 0.065 0.000 1.026 8 K CA -0.138 56.185 56.287 0.060 0.000 1.153 8 K CB 0.977 33.504 32.500 0.045 0.000 0.863 8 K HN -0.063 nan 8.250 nan 0.000 0.502 9 V N 4.708 124.673 119.914 0.086 0.000 2.326 9 V HA -0.047 4.073 4.120 -0.000 0.000 0.249 9 V C 0.221 176.343 176.094 0.046 0.000 1.114 9 V CA -0.458 61.878 62.300 0.060 0.000 1.028 9 V CB -0.623 31.229 31.823 0.049 0.000 1.170 9 V HN 0.335 nan 8.190 nan 0.000 0.494 10 D N 3.934 124.359 120.400 0.042 0.000 2.399 10 D HA 0.229 4.869 4.640 -0.000 0.000 0.241 10 D C 0.374 176.706 176.300 0.054 0.000 1.133 10 D CA -0.310 53.716 54.000 0.043 0.000 0.890 10 D CB 1.759 42.583 40.800 0.040 0.000 1.201 10 D HN 0.469 nan 8.370 nan 0.000 0.432 11 A N 1.770 124.623 122.820 0.054 0.000 2.483 11 A HA 0.093 4.413 4.320 -0.000 0.000 0.238 11 A C -0.483 177.174 177.584 0.122 0.000 1.070 11 A CA -0.406 51.673 52.037 0.069 0.000 0.770 11 A CB -0.085 18.940 19.000 0.041 0.000 1.008 11 A HN 0.597 nan 8.150 nan 0.000 0.497 12 Y N 2.817 123.109 120.300 -0.013 0.000 2.393 12 Y HA 0.398 4.948 4.550 -0.000 0.000 0.338 12 Y C 1.161 177.055 175.900 -0.010 0.000 1.029 12 Y CA -0.834 57.257 58.100 -0.014 0.000 1.239 12 Y CB 0.516 38.965 38.460 -0.019 0.000 1.170 12 Y HN 0.803 nan 8.280 nan 0.000 0.515 13 A N 4.753 127.479 122.820 -0.157 0.000 1.927 13 A HA 0.191 4.511 4.320 -0.000 0.000 0.220 13 A C 1.263 178.581 177.584 -0.444 0.000 1.185 13 A CA 1.583 53.472 52.037 -0.247 0.000 0.639 13 A CB -1.303 17.612 19.000 -0.141 0.000 0.820 13 A HN 1.885 nan 8.150 nan 0.000 0.451 14 G N -1.105 107.115 108.800 -0.967 0.000 3.014 14 G HA2 0.177 4.137 3.960 -0.000 0.000 0.683 14 G HA3 0.177 4.137 3.960 -0.000 0.000 0.683 14 G C -0.901 173.700 174.900 -0.498 0.000 1.271 14 G CA -0.083 44.549 45.100 -0.780 0.000 0.843 14 G HN 0.491 nan 8.290 nan 0.000 0.612 15 D N 3.293 123.509 120.400 -0.308 0.000 2.426 15 D HA 0.176 4.816 4.640 -0.000 0.000 0.261 15 D C -0.126 176.136 176.300 -0.064 0.000 1.245 15 D CA -0.990 52.963 54.000 -0.077 0.000 0.917 15 D CB 1.319 42.139 40.800 0.034 0.000 1.123 15 D HN 0.126 nan 8.370 nan 0.000 0.508 16 P HA -0.069 nan 4.420 nan 0.000 0.221 16 P C 1.866 179.166 177.300 0.000 0.000 1.150 16 P CA 0.552 63.633 63.100 -0.032 0.000 0.800 16 P CB 0.476 32.158 31.700 -0.030 0.000 0.787 17 I N -0.794 119.783 120.570 0.013 0.000 2.163 17 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 17 I C 2.003 178.142 176.117 0.037 0.000 1.081 17 I CA 1.024 62.345 61.300 0.036 0.000 1.353 17 I CB -0.650 37.384 38.000 0.057 0.000 1.054 17 I HN -0.150 nan 8.210 nan 0.000 0.407 18 L N 0.310 121.554 121.223 0.035 0.000 2.450 18 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 18 L C 2.302 179.187 176.870 0.025 0.000 1.149 18 L CA 1.723 56.584 54.840 0.034 0.000 0.816 18 L CB -1.318 40.764 42.059 0.039 0.000 0.932 18 L HN 0.213 nan 8.230 nan 0.000 0.449 19 T N -1.445 113.119 114.554 0.015 0.000 2.901 19 T HA -0.037 4.313 4.350 -0.000 0.000 0.252 19 T C 1.798 176.524 174.700 0.043 0.000 1.035 19 T CA 0.451 62.559 62.100 0.014 0.000 1.142 19 T CB -0.074 68.787 68.868 -0.013 0.000 0.869 19 T HN 0.154 nan 8.240 nan 0.000 0.442 20 L N 0.924 122.180 121.223 0.055 0.000 2.187 20 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 20 L C 2.148 179.094 176.870 0.127 0.000 1.100 20 L CA 1.357 56.258 54.840 0.101 0.000 0.765 20 L CB -0.476 41.646 42.059 0.106 0.000 0.904 20 L HN 0.149 nan 8.230 nan 0.000 0.437 21 M N -0.537 119.108 119.600 0.075 0.000 2.089 21 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 21 M C 2.065 178.459 176.300 0.156 0.000 1.071 21 M CA 1.662 57.013 55.300 0.086 0.000 1.096 21 M CB -0.612 32.023 32.600 0.057 0.000 1.330 21 M HN 0.231 nan 8.290 nan 0.000 0.403 22 E N 0.123 120.387 120.200 0.107 0.000 2.033 22 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 22 E C 1.882 178.545 176.600 0.104 0.000 1.011 22 E CA 1.547 57.999 56.400 0.087 0.000 0.815 22 E CB -0.730 29.004 29.700 0.056 0.000 0.755 22 E HN 0.440 nan 8.360 nan 0.000 0.451 23 R N -0.306 120.274 120.500 0.133 0.000 2.343 23 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 23 R C 1.475 177.934 176.300 0.266 0.000 1.023 23 R CA 0.269 56.464 56.100 0.158 0.000 1.084 23 R CB -0.562 29.826 30.300 0.146 0.000 0.956 23 R HN 0.218 nan 8.270 nan 0.000 0.478 24 F N 0.670 120.636 119.950 0.026 0.000 2.532 24 F HA 0.128 4.655 4.527 -0.000 0.000 0.276 24 F C 1.136 176.838 175.800 -0.164 0.000 0.911 24 F CA -0.219 57.658 58.000 -0.204 0.000 1.196 24 F CB 0.185 38.813 39.000 -0.620 0.000 1.087 24 F HN -0.121 nan 8.300 nan 0.000 0.775 25 K N 1.026 121.483 120.400 0.096 0.000 2.569 25 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 25 K C -0.176 176.386 176.600 -0.064 0.000 1.026 25 K CA 1.117 57.396 56.287 -0.013 0.000 1.093 25 K CB -0.561 32.032 32.500 0.156 0.000 0.849 25 K HN 0.472 nan 8.250 nan 0.000 0.509 26 E N 0.809 120.968 120.200 -0.069 0.000 2.968 26 E HA 0.041 4.391 4.350 -0.000 0.000 0.202 26 E C -0.947 175.606 176.600 -0.077 0.000 0.979 26 E CA -0.349 56.016 56.400 -0.058 0.000 1.192 26 E CB 0.416 30.109 29.700 -0.012 0.000 1.059 26 E HN 0.315 nan 8.360 nan 0.000 0.470 27 D N 1.863 122.166 120.400 -0.161 0.000 2.304 27 D HA 0.065 4.705 4.640 -0.000 0.000 0.250 27 D C -1.057 175.160 176.300 -0.137 0.000 1.107 27 D CA -1.846 52.069 54.000 -0.141 0.000 0.885 27 D CB 1.589 42.251 40.800 -0.232 0.000 1.192 27 D HN -0.131 nan 8.370 nan 0.000 0.436 28 P HA -0.172 nan 4.420 nan 0.000 0.206 28 P C 0.284 177.534 177.300 -0.084 0.000 1.142 28 P CA 0.751 63.811 63.100 -0.066 0.000 0.946 28 P CB -0.036 31.640 31.700 -0.039 0.000 0.777 29 R N -0.046 120.412 120.500 -0.070 0.000 2.655 29 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 29 R C 1.880 178.122 176.300 -0.097 0.000 0.981 29 R CA 1.061 57.123 56.100 -0.063 0.000 1.098 29 R CB -0.014 30.268 30.300 -0.029 0.000 0.928 29 R HN 0.400 nan 8.270 nan 0.000 0.425 30 S N -0.143 115.517 115.700 -0.066 0.000 2.527 30 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 30 S C 0.955 175.527 174.600 -0.047 0.000 1.059 30 S CA 0.265 58.424 58.200 -0.069 0.000 0.919 30 S CB 0.188 63.359 63.200 -0.047 0.000 0.805 30 S HN 0.775 nan 8.310 nan 0.000 0.500 31 D N 3.166 123.554 120.400 -0.019 0.000 2.396 31 D HA -0.046 4.594 4.640 -0.000 0.000 0.255 31 D C 0.170 176.491 176.300 0.035 0.000 1.224 31 D CA -0.168 53.837 54.000 0.007 0.000 0.894 31 D CB -0.707 40.105 40.800 0.019 0.000 0.939 31 D HN 0.692 nan 8.370 nan 0.000 0.506 32 K N -0.140 120.265 120.400 0.008 0.000 2.412 32 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 32 K C -0.467 176.237 176.600 0.174 0.000 1.046 32 K CA -0.602 55.727 56.287 0.071 0.000 0.999 32 K CB 1.324 33.712 32.500 -0.188 0.000 0.941 32 K HN -0.154 nan 8.250 nan 0.000 0.474 33 V N 3.166 123.230 119.914 0.250 0.000 2.347 33 V HA 0.094 4.214 4.120 -0.000 0.000 0.280 33 V C -0.363 175.843 176.094 0.186 0.000 1.021 33 V CA -0.966 61.438 62.300 0.174 0.000 0.847 33 V CB 0.940 32.827 31.823 0.107 0.000 0.990 33 V HN 0.786 nan 8.190 nan 0.000 0.444 34 N N 4.918 123.609 118.700 -0.015 0.000 2.426 34 N HA 0.489 5.229 4.740 -0.000 0.000 0.257 34 N C -0.339 175.084 175.510 -0.145 0.000 1.002 34 N CA -0.350 52.549 53.050 -0.252 0.000 0.942 34 N CB 0.964 39.077 38.487 -0.624 0.000 1.112 34 N HN 0.644 nan 8.380 nan 0.000 0.499 35 L N 2.088 123.295 121.223 -0.027 0.000 3.291 35 L HA 0.261 4.601 4.340 -0.000 0.000 0.307 35 L C 0.946 177.871 176.870 0.093 0.000 1.303 35 L CA -0.196 54.672 54.840 0.045 0.000 0.949 35 L CB 0.195 42.312 42.059 0.097 0.000 1.375 35 L HN 0.468 nan 8.230 nan 0.000 0.596 36 S N -0.978 114.748 115.700 0.043 0.000 2.564 36 S HA 0.231 4.701 4.470 -0.000 0.000 0.231 36 S C 0.447 175.115 174.600 0.114 0.000 1.067 36 S CA -0.111 58.136 58.200 0.078 0.000 0.908 36 S CB 0.370 63.600 63.200 0.051 0.000 0.809 36 S HN 0.190 nan 8.310 nan 0.000 0.491 37 I N 3.289 123.919 120.570 0.100 0.000 2.312 37 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 37 I C 0.672 176.952 176.117 0.272 0.000 1.031 37 I CA -0.461 60.937 61.300 0.163 0.000 1.293 37 I CB 0.807 38.871 38.000 0.106 0.000 1.403 37 I HN 0.249 nan 8.210 nan 0.000 0.484 38 G N 8.405 117.431 108.800 0.376 0.000 2.924 38 G HA2 0.391 4.351 3.960 -0.000 0.000 0.273 38 G HA3 0.391 4.351 3.960 -0.000 0.000 0.273 38 G C -0.407 174.703 174.900 0.350 0.000 0.734 38 G CA -0.195 45.227 45.100 0.537 0.000 2.065 38 G HN 0.516 nan 8.290 nan 0.000 0.580 39 L N 0.252 121.580 121.223 0.175 0.000 2.354 39 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 39 L C -0.582 176.238 176.870 -0.085 0.000 1.008 39 L CA -1.561 53.286 54.840 0.011 0.000 0.819 39 L CB 2.147 43.992 42.059 -0.357 0.000 1.339 39 L HN 0.286 nan 8.230 nan 0.000 0.420 40 Y N 1.463 121.743 120.300 -0.033 0.000 2.402 40 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 40 Y C -1.073 174.665 175.900 -0.270 0.000 1.076 40 Y CA 0.038 58.093 58.100 -0.075 0.000 1.299 40 Y CB 0.203 38.701 38.460 0.063 0.000 1.197 40 Y HN 0.262 nan 8.280 nan 0.000 0.517 41 Y N 5.207 125.058 120.300 -0.747 0.000 2.468 41 Y HA 0.276 4.826 4.550 -0.000 0.000 0.342 41 Y C 0.262 175.669 175.900 -0.822 0.000 1.021 41 Y CA -1.091 56.691 58.100 -0.530 0.000 1.079 41 Y CB 1.090 39.364 38.460 -0.309 0.000 1.226 41 Y HN 0.736 nan 8.280 nan 0.000 0.460 42 N N 0.087 118.703 118.700 -0.141 0.000 2.514 42 N HA 0.058 4.798 4.740 -0.000 0.000 0.299 42 N C 0.885 176.376 175.510 -0.032 0.000 1.292 42 N CA -0.373 52.660 53.050 -0.027 0.000 0.963 42 N CB 0.157 38.737 38.487 0.156 0.000 1.124 42 N HN 0.645 nan 8.380 nan 0.000 0.580 43 E N -1.039 119.168 120.200 0.011 0.000 2.267 43 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 43 E C 0.038 176.633 176.600 -0.007 0.000 0.998 43 E CA 1.391 57.788 56.400 -0.006 0.000 0.830 43 E CB -0.363 29.342 29.700 0.008 0.000 0.751 43 E HN 0.529 nan 8.360 nan 0.000 0.491 44 D N -1.003 119.405 120.400 0.014 0.000 2.339 44 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 44 D C 0.790 177.095 176.300 0.010 0.000 1.050 44 D CA 0.765 54.774 54.000 0.015 0.000 0.856 44 D CB 0.260 41.080 40.800 0.033 0.000 0.922 44 D HN 0.316 nan 8.370 nan 0.000 0.518 45 G N 2.162 110.963 108.800 0.002 0.000 2.198 45 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 45 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 45 G C 0.400 175.386 174.900 0.144 0.000 1.025 45 G CA 0.736 45.825 45.100 -0.019 0.000 0.769 45 G HN 0.510 nan 8.290 nan 0.000 0.507 46 I N -2.481 118.200 120.570 0.184 0.000 2.648 46 I HA 0.778 4.948 4.170 -0.000 0.000 0.304 46 I C 0.501 176.732 176.117 0.189 0.000 1.009 46 I CA -1.965 59.470 61.300 0.225 0.000 1.114 46 I CB 1.482 39.561 38.000 0.133 0.000 1.293 46 I HN -0.039 nan 8.210 nan 0.000 0.449 47 I N 5.256 125.889 120.570 0.104 0.000 2.379 47 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 47 I C -1.957 174.244 176.117 0.140 0.000 1.063 47 I CA -1.558 59.762 61.300 0.033 0.000 1.351 47 I CB 0.256 38.195 38.000 -0.101 0.000 1.410 47 I HN 0.462 nan 8.210 nan 0.000 0.505 48 P HA 0.152 nan 4.420 nan 0.000 0.284 48 P C -0.990 176.418 177.300 0.180 0.000 1.253 48 P CA -0.612 62.598 63.100 0.185 0.000 0.800 48 P CB 1.082 32.908 31.700 0.211 0.000 0.961 49 Q N 2.129 122.018 119.800 0.148 0.000 2.294 49 Q HA 0.294 4.634 4.340 -0.000 0.000 0.257 49 Q C -0.441 175.638 176.000 0.131 0.000 0.955 49 Q CA -0.300 55.590 55.803 0.144 0.000 0.936 49 Q CB 0.050 28.862 28.738 0.124 0.000 1.188 49 Q HN 0.349 nan 8.270 nan 0.000 0.420 50 L N 3.693 125.000 121.223 0.140 0.000 2.439 50 L HA 0.069 4.409 4.340 -0.000 0.000 0.269 50 L C 1.381 178.318 176.870 0.112 0.000 1.179 50 L CA -0.811 54.102 54.840 0.122 0.000 0.828 50 L CB 0.366 42.509 42.059 0.141 0.000 1.106 50 L HN 0.733 nan 8.230 nan 0.000 0.467 51 Q N 2.476 122.331 119.800 0.091 0.000 2.062 51 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 51 Q C 2.175 178.225 176.000 0.083 0.000 0.996 51 Q CA 2.165 58.015 55.803 0.078 0.000 0.859 51 Q CB -0.502 28.273 28.738 0.062 0.000 0.920 51 Q HN 0.909 nan 8.270 nan 0.000 0.415 52 A N 0.553 123.437 122.820 0.106 0.000 1.933 52 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 52 A C 2.509 180.143 177.584 0.082 0.000 1.175 52 A CA 1.554 53.653 52.037 0.103 0.000 0.628 52 A CB -0.645 18.448 19.000 0.156 0.000 0.814 52 A HN 0.210 nan 8.150 nan 0.000 0.444 53 V N -0.259 119.723 119.914 0.113 0.000 2.307 53 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 53 V C 3.066 179.192 176.094 0.053 0.000 1.045 53 V CA 1.883 64.234 62.300 0.085 0.000 1.024 53 V CB -1.201 30.707 31.823 0.141 0.000 0.651 53 V HN 0.621 nan 8.190 nan 0.000 0.449 54 A N 0.167 123.032 122.820 0.074 0.000 1.865 54 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 54 A C 2.192 179.806 177.584 0.050 0.000 1.191 54 A CA 2.253 54.331 52.037 0.068 0.000 0.623 54 A CB -0.606 18.438 19.000 0.073 0.000 0.826 54 A HN 0.592 nan 8.150 nan 0.000 0.444 55 E N 0.370 120.596 120.200 0.043 0.000 2.038 55 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 55 E C 2.008 178.616 176.600 0.012 0.000 1.000 55 E CA 1.993 58.411 56.400 0.030 0.000 0.803 55 E CB -0.599 29.120 29.700 0.032 0.000 0.750 55 E HN 0.468 nan 8.360 nan 0.000 0.448 56 A N 0.666 123.483 122.820 -0.005 0.000 1.917 56 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 56 A C 2.180 179.736 177.584 -0.047 0.000 1.182 56 A CA 2.041 54.051 52.037 -0.045 0.000 0.633 56 A CB -0.760 18.186 19.000 -0.090 0.000 0.819 56 A HN 0.444 nan 8.150 nan 0.000 0.448 57 E N -0.654 119.533 120.200 -0.022 0.000 2.072 57 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 57 E C 2.365 178.993 176.600 0.046 0.000 0.985 57 E CA 0.830 57.239 56.400 0.016 0.000 0.801 57 E CB -0.267 29.487 29.700 0.091 0.000 0.750 57 E HN 0.628 nan 8.360 nan 0.000 0.452 58 A N 1.410 124.255 122.820 0.042 0.000 1.902 58 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 58 A C 2.055 179.660 177.584 0.035 0.000 1.181 58 A CA 1.269 53.333 52.037 0.045 0.000 0.623 58 A CB -0.365 18.659 19.000 0.041 0.000 0.818 58 A HN 0.078 nan 8.150 nan 0.000 0.443 59 R N -0.741 119.768 120.500 0.017 0.000 2.073 59 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 59 R C 2.086 178.393 176.300 0.011 0.000 1.134 59 R CA 1.530 57.636 56.100 0.010 0.000 0.952 59 R CB -0.499 29.798 30.300 -0.006 0.000 0.850 59 R HN 0.519 nan 8.270 nan 0.000 0.433 60 L N 0.847 122.062 121.223 -0.012 0.000 2.083 60 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 60 L C 2.459 179.318 176.870 -0.018 0.000 1.083 60 L CA 1.121 55.937 54.840 -0.040 0.000 0.752 60 L CB -0.572 41.434 42.059 -0.089 0.000 0.899 60 L HN 0.364 nan 8.230 nan 0.000 0.433 61 N N 0.385 119.109 118.700 0.040 0.000 2.244 61 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 61 N C 1.770 177.387 175.510 0.178 0.000 1.016 61 N CA 1.262 54.380 53.050 0.113 0.000 0.866 61 N CB 0.245 38.797 38.487 0.108 0.000 0.980 61 N HN 0.317 nan 8.380 nan 0.000 0.430 62 A N 1.190 124.076 122.820 0.110 0.000 1.935 62 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 62 A C 1.157 178.801 177.584 0.099 0.000 1.178 62 A CA 0.191 52.282 52.037 0.090 0.000 0.640 62 A CB -0.444 18.589 19.000 0.055 0.000 0.825 62 A HN 0.652 nan 8.150 nan 0.000 0.447 63 Q N 0.854 120.720 119.800 0.110 0.000 2.392 63 Q HA 0.272 4.612 4.340 -0.000 0.000 0.262 63 Q C -2.641 173.462 176.000 0.173 0.000 1.003 63 Q CA -1.620 54.245 55.803 0.104 0.000 0.888 63 Q CB -0.013 28.766 28.738 0.069 0.000 1.260 63 Q HN 0.142 nan 8.270 nan 0.000 0.435 64 P HA 0.074 nan 4.420 nan 0.000 0.271 64 P C -1.154 176.206 177.300 0.100 0.000 1.216 64 P CA 0.307 63.426 63.100 0.031 0.000 0.771 64 P CB 0.505 32.207 31.700 0.003 0.000 0.864 65 H N -0.103 118.968 119.070 0.002 0.000 3.017 65 H HA 0.693 5.249 4.556 -0.000 0.000 0.346 65 H C -0.811 174.515 175.328 -0.002 0.000 1.286 65 H CA -1.087 54.962 56.048 0.001 0.000 1.120 65 H CB 0.992 30.758 29.762 0.008 0.000 1.860 65 H HN 0.525 nan 8.280 nan 0.000 0.542 66 G N -0.107 108.755 108.800 0.102 0.000 3.119 66 G HA2 0.570 4.530 3.960 -0.000 0.000 0.206 66 G HA3 0.570 4.530 3.960 -0.000 0.000 0.206 66 G C -0.407 174.544 174.900 0.084 0.000 1.313 66 G CA -0.488 44.633 45.100 0.035 0.000 1.010 66 G HN 0.843 nan 8.290 nan 0.000 0.578 67 A N -0.423 122.416 122.820 0.031 0.000 2.547 67 A HA 0.418 4.738 4.320 -0.000 0.000 0.233 67 A C 0.955 178.550 177.584 0.019 0.000 1.067 67 A CA 0.741 52.788 52.037 0.016 0.000 0.763 67 A CB -0.027 18.959 19.000 -0.023 0.000 1.007 67 A HN 1.155 nan 8.150 nan 0.000 0.506 68 S N 1.821 117.523 115.700 0.003 0.000 2.422 68 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 68 S C 0.010 174.575 174.600 -0.060 0.000 1.163 68 S CA -0.505 57.689 58.200 -0.010 0.000 1.054 68 S CB -0.859 62.340 63.200 -0.002 0.000 0.967 68 S HN 0.467 nan 8.310 nan 0.000 0.499 69 L N 4.647 125.843 121.223 -0.044 0.000 2.439 69 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 69 L C 0.049 176.904 176.870 -0.024 0.000 1.129 69 L CA -1.055 53.739 54.840 -0.076 0.000 0.803 69 L CB 0.458 42.506 42.059 -0.018 0.000 1.161 69 L HN 0.636 nan 8.230 nan 0.000 0.462 70 Y N 1.647 121.954 120.300 0.012 0.000 2.805 70 Y HA -0.060 4.490 4.550 -0.000 0.000 0.331 70 Y C 0.651 176.556 175.900 0.008 0.000 1.241 70 Y CA -0.382 57.725 58.100 0.012 0.000 1.546 70 Y CB 0.194 38.661 38.460 0.011 0.000 1.248 70 Y HN 0.316 nan 8.280 nan 0.000 0.559 71 L N 6.425 127.762 121.223 0.189 0.000 2.453 71 L HA 0.221 4.561 4.340 -0.000 0.000 0.261 71 L C -1.934 174.983 176.870 0.079 0.000 1.179 71 L CA -2.147 52.754 54.840 0.101 0.000 0.813 71 L CB 0.106 42.202 42.059 0.062 0.000 1.110 71 L HN 0.413 nan 8.230 nan 0.000 0.466 72 P HA 0.023 nan 4.420 nan 0.000 0.266 72 P C 0.722 178.024 177.300 0.003 0.000 1.193 72 P CA 0.121 63.230 63.100 0.015 0.000 0.770 72 P CB 0.442 32.154 31.700 0.020 0.000 0.836 73 M N 1.500 121.080 119.600 -0.034 0.000 2.153 73 M HA -0.259 4.221 4.480 -0.000 0.000 0.253 73 M C 1.695 177.983 176.300 -0.021 0.000 1.081 73 M CA 1.936 57.201 55.300 -0.058 0.000 1.076 73 M CB -0.592 31.954 32.600 -0.090 0.000 1.350 73 M HN 0.500 nan 8.290 nan 0.000 0.401 74 E N 0.332 120.532 120.200 -0.000 0.000 2.385 74 E HA 0.210 4.560 4.350 -0.000 0.000 0.194 74 E C 1.048 177.680 176.600 0.054 0.000 1.013 74 E CA 1.028 57.441 56.400 0.022 0.000 0.866 74 E CB 0.047 29.757 29.700 0.016 0.000 0.832 74 E HN 0.496 nan 8.360 nan 0.000 0.500 75 G N 1.088 109.915 108.800 0.046 0.000 2.549 75 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.404 75 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.404 75 G C -1.124 173.804 174.900 0.047 0.000 1.292 75 G CA -0.418 44.702 45.100 0.034 0.000 0.935 75 G HN 0.237 nan 8.290 nan 0.000 0.512 76 L N 1.203 122.437 121.223 0.019 0.000 2.477 76 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 76 L C 1.639 178.587 176.870 0.130 0.000 1.157 76 L CA 0.999 55.870 54.840 0.050 0.000 0.889 76 L CB 0.375 42.436 42.059 0.004 0.000 1.158 76 L HN 0.791 nan 8.230 nan 0.000 0.473 77 N N 2.797 121.550 118.700 0.089 0.000 2.037 77 N HA -0.235 4.505 4.740 -0.000 0.000 0.196 77 N C 1.522 177.107 175.510 0.124 0.000 1.034 77 N CA 2.518 55.629 53.050 0.103 0.000 0.861 77 N CB -0.147 38.348 38.487 0.014 0.000 1.039 77 N HN 0.831 nan 8.380 nan 0.000 0.427 78 C N -0.701 118.633 119.300 0.057 0.000 2.456 78 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 78 C C 2.259 177.289 174.990 0.066 0.000 1.427 78 C CA 0.123 59.161 59.018 0.034 0.000 1.778 78 C CB -1.757 25.974 27.740 -0.014 0.000 1.842 78 C HN 0.569 nan 8.230 nan 0.000 0.531 79 Y N 1.667 121.951 120.300 -0.028 0.000 2.176 79 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 79 Y C 2.636 178.539 175.900 0.005 0.000 1.122 79 Y CA 1.364 59.429 58.100 -0.059 0.000 1.128 79 Y CB -0.421 37.996 38.460 -0.072 0.000 1.005 79 Y HN 0.090 nan 8.280 nan 0.000 0.509 80 R N -0.712 119.908 120.500 0.201 0.000 2.083 80 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 80 R C 1.902 178.191 176.300 -0.018 0.000 1.137 80 R CA 1.982 58.139 56.100 0.095 0.000 0.951 80 R CB -0.833 29.567 30.300 0.168 0.000 0.851 80 R HN 0.468 nan 8.270 nan 0.000 0.434 81 H N -0.501 118.545 119.070 -0.041 0.000 2.543 81 H HA 0.006 4.562 4.556 -0.000 0.000 0.286 81 H C 1.553 176.839 175.328 -0.069 0.000 1.037 81 H CA 1.184 57.204 56.048 -0.045 0.000 1.250 81 H CB 0.148 29.892 29.762 -0.030 0.000 1.373 81 H HN 0.325 nan 8.280 nan 0.000 0.580 82 A N -0.433 122.354 122.820 -0.055 0.000 2.035 82 A HA 0.129 4.449 4.320 -0.000 0.000 0.208 82 A C 2.167 179.675 177.584 -0.127 0.000 1.206 82 A CA -0.070 51.905 52.037 -0.104 0.000 0.773 82 A CB -0.039 18.859 19.000 -0.169 0.000 0.878 82 A HN 0.267 nan 8.150 nan 0.000 0.469 83 I N 0.335 120.784 120.570 -0.202 0.000 2.113 83 I HA -0.373 3.797 4.170 -0.000 0.000 0.242 83 I C 2.970 179.086 176.117 -0.003 0.000 1.064 83 I CA 1.538 62.776 61.300 -0.103 0.000 1.320 83 I CB -0.285 37.628 38.000 -0.145 0.000 1.028 83 I HN 0.393 nan 8.210 nan 0.000 0.406 84 A N 0.827 123.653 122.820 0.011 0.000 1.873 84 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 84 A C -0.068 177.629 177.584 0.188 0.000 1.186 84 A CA 1.494 53.619 52.037 0.146 0.000 0.616 84 A CB -1.909 17.105 19.000 0.023 0.000 0.823 84 A HN 0.280 nan 8.150 nan 0.000 0.442 85 P HA -0.132 nan 4.420 nan 0.000 0.218 85 P C 1.583 178.936 177.300 0.090 0.000 1.148 85 P CA 0.806 63.964 63.100 0.096 0.000 0.822 85 P CB -0.055 31.680 31.700 0.059 0.000 0.784 86 L N -1.356 119.908 121.223 0.068 0.000 2.056 86 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 86 L C 2.088 178.966 176.870 0.013 0.000 1.078 86 L CA 1.763 56.650 54.840 0.079 0.000 0.749 86 L CB -1.077 41.058 42.059 0.127 0.000 0.901 86 L HN -0.137 nan 8.230 nan 0.000 0.433 87 L N -1.904 119.271 121.223 -0.080 0.000 2.068 87 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 87 L C 1.987 178.580 176.870 -0.461 0.000 1.076 87 L CA 1.067 55.704 54.840 -0.338 0.000 0.753 87 L CB -0.455 41.248 42.059 -0.593 0.000 0.910 87 L HN 0.154 nan 8.230 nan 0.000 0.439 88 F N -0.124 119.776 119.950 -0.083 0.000 2.754 88 F HA 0.363 4.890 4.527 -0.000 0.000 0.297 88 F C 1.296 177.117 175.800 0.035 0.000 1.122 88 F CA 0.271 58.199 58.000 -0.121 0.000 1.400 88 F CB -0.162 38.688 39.000 -0.251 0.000 1.117 88 F HN 0.084 nan 8.300 nan 0.000 0.587 89 G N 0.390 109.292 108.800 0.170 0.000 2.777 89 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 89 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 89 G C 0.631 175.624 174.900 0.156 0.000 1.177 89 G CA -0.613 44.577 45.100 0.150 0.000 0.775 89 G HN 0.423 nan 8.290 nan 0.000 0.613 90 A N 0.606 123.488 122.820 0.104 0.000 1.972 90 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 90 A C 1.743 179.373 177.584 0.076 0.000 1.169 90 A CA 2.295 54.381 52.037 0.082 0.000 0.635 90 A CB -0.101 18.935 19.000 0.059 0.000 0.810 90 A HN 0.697 nan 8.150 nan 0.000 0.446 91 D N -1.042 119.401 120.400 0.073 0.000 2.342 91 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 91 D C 0.082 176.406 176.300 0.042 0.000 1.101 91 D CA -0.072 53.953 54.000 0.043 0.000 0.837 91 D CB -0.323 40.487 40.800 0.017 0.000 0.938 91 D HN 0.453 nan 8.370 nan 0.000 0.508 92 H N 1.785 120.868 119.070 0.023 0.000 3.004 92 H HA 0.011 4.567 4.556 -0.000 0.000 0.316 92 H C -1.397 173.915 175.328 -0.027 0.000 1.014 92 H CA -1.013 55.043 56.048 0.013 0.000 1.454 92 H CB 1.598 31.393 29.762 0.055 0.000 1.472 92 H HN -0.160 nan 8.280 nan 0.000 0.571 93 P HA -0.194 nan 4.420 nan 0.000 0.217 93 P C 1.658 179.011 177.300 0.089 0.000 1.148 93 P CA 0.677 63.801 63.100 0.041 0.000 0.828 93 P CB 0.269 31.959 31.700 -0.015 0.000 0.783 94 V N -0.868 119.186 119.914 0.233 0.000 2.626 94 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 94 V C 2.016 177.998 176.094 -0.187 0.000 1.067 94 V CA 1.546 63.814 62.300 -0.054 0.000 1.081 94 V CB -0.863 30.792 31.823 -0.280 0.000 0.686 94 V HN 0.003 nan 8.190 nan 0.000 0.468 95 L N -0.846 120.294 121.223 -0.137 0.000 2.162 95 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 95 L C 2.564 179.388 176.870 -0.078 0.000 1.086 95 L CA 1.192 55.944 54.840 -0.148 0.000 0.778 95 L CB -0.660 41.341 42.059 -0.097 0.000 0.928 95 L HN 0.179 nan 8.230 nan 0.000 0.446 96 K N 0.338 120.718 120.400 -0.034 0.000 2.113 96 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 96 K C 1.836 178.416 176.600 -0.035 0.000 1.047 96 K CA 1.500 57.773 56.287 -0.023 0.000 0.928 96 K CB -0.068 32.426 32.500 -0.010 0.000 0.716 96 K HN 0.435 nan 8.250 nan 0.000 0.446 97 Q N -0.151 119.620 119.800 -0.049 0.000 2.319 97 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 97 Q C -0.416 175.541 176.000 -0.071 0.000 0.896 97 Q CA -0.073 55.700 55.803 -0.051 0.000 0.942 97 Q CB 0.774 29.485 28.738 -0.046 0.000 1.083 97 Q HN 0.180 nan 8.270 nan 0.000 0.510 98 Q N 0.182 119.924 119.800 -0.096 0.000 2.475 98 Q HA -0.231 4.109 4.340 -0.000 0.000 0.280 98 Q C 0.153 176.076 176.000 -0.128 0.000 1.234 98 Q CA 0.752 56.488 55.803 -0.112 0.000 0.873 98 Q CB -1.044 27.651 28.738 -0.073 0.000 1.256 98 Q HN 0.506 nan 8.270 nan 0.000 0.475 99 R N -1.519 118.887 120.500 -0.158 0.000 2.388 99 R HA 0.287 4.627 4.340 -0.000 0.000 0.247 99 R C -0.059 176.120 176.300 -0.202 0.000 0.931 99 R CA -0.200 55.809 56.100 -0.153 0.000 1.082 99 R CB 0.645 30.873 30.300 -0.121 0.000 1.135 99 R HN -0.023 nan 8.270 nan 0.000 0.525 100 V N 1.593 121.350 119.914 -0.261 0.000 2.357 100 V HA 0.503 4.623 4.120 -0.000 0.000 0.284 100 V C 0.037 176.013 176.094 -0.196 0.000 1.018 100 V CA -1.045 61.083 62.300 -0.287 0.000 0.841 100 V CB 1.395 32.911 31.823 -0.512 0.000 0.991 100 V HN 0.350 nan 8.190 nan 0.000 0.437 101 A N 3.895 126.623 122.820 -0.153 0.000 2.269 101 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 101 A C 0.282 177.803 177.584 -0.105 0.000 1.266 101 A CA -0.182 51.777 52.037 -0.130 0.000 0.894 101 A CB 0.176 19.087 19.000 -0.149 0.000 1.147 101 A HN 0.733 nan 8.150 nan 0.000 0.537 102 T N 3.571 118.077 114.554 -0.080 0.000 2.812 102 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 102 T C -0.152 174.550 174.700 0.004 0.000 0.990 102 T CA -0.103 61.978 62.100 -0.033 0.000 0.960 102 T CB 0.698 69.544 68.868 -0.035 0.000 0.948 102 T HN 0.712 nan 8.240 nan 0.000 0.438 103 I N 0.230 120.820 120.570 0.034 0.000 2.689 103 I HA 0.612 4.782 4.170 -0.000 0.000 0.299 103 I C -0.221 175.986 176.117 0.149 0.000 1.059 103 I CA -1.276 60.070 61.300 0.076 0.000 1.055 103 I CB 1.925 39.950 38.000 0.042 0.000 1.243 103 I HN 0.449 nan 8.210 nan 0.000 0.425 104 Q N 3.141 123.052 119.800 0.185 0.000 2.337 104 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 104 Q C -0.567 175.495 176.000 0.103 0.000 1.002 104 Q CA 0.110 56.015 55.803 0.169 0.000 0.888 104 Q CB 0.831 29.537 28.738 -0.053 0.000 1.222 104 Q HN 0.916 nan 8.270 nan 0.000 0.400 105 T N 0.046 114.648 114.554 0.081 0.000 2.864 105 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 105 T C -0.192 174.489 174.700 -0.032 0.000 1.082 105 T CA -0.965 61.171 62.100 0.060 0.000 1.009 105 T CB 0.574 69.493 68.868 0.084 0.000 1.234 105 T HN 0.551 nan 8.240 nan 0.000 0.526 106 L N 2.510 123.674 121.223 -0.098 0.000 2.395 106 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 106 L C 1.449 178.289 176.870 -0.051 0.000 1.223 106 L CA 0.256 55.014 54.840 -0.136 0.000 1.093 106 L CB -1.086 40.813 42.059 -0.266 0.000 1.349 106 L HN 1.276 nan 8.230 nan 0.000 0.427 107 G N 1.808 110.593 108.800 -0.025 0.000 2.749 107 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 107 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 107 G C 0.858 175.747 174.900 -0.018 0.000 1.364 107 G CA -0.245 44.847 45.100 -0.014 0.000 0.888 107 G HN 0.668 nan 8.290 nan 0.000 0.566 108 G N -0.923 107.849 108.800 -0.046 0.000 2.422 108 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 108 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 108 G C 2.168 177.098 174.900 0.050 0.000 1.146 108 G CA 2.133 47.206 45.100 -0.045 0.000 0.769 108 G HN 1.271 nan 8.290 nan 0.000 0.547 109 S N 0.834 116.594 115.700 0.101 0.000 2.351 109 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 109 S C 2.500 177.148 174.600 0.079 0.000 1.035 109 S CA 1.319 59.614 58.200 0.159 0.000 1.031 109 S CB -0.818 62.487 63.200 0.175 0.000 0.928 109 S HN 0.512 nan 8.310 nan 0.000 0.433 110 G N 0.708 109.534 108.800 0.043 0.000 2.509 110 G HA2 0.103 4.063 3.960 -0.000 0.000 0.218 110 G HA3 0.103 4.063 3.960 -0.000 0.000 0.218 110 G C 1.364 176.317 174.900 0.088 0.000 1.124 110 G CA 0.779 45.901 45.100 0.037 0.000 0.776 110 G HN 0.566 nan 8.290 nan 0.000 0.547 111 A N 0.444 123.318 122.820 0.089 0.000 1.930 111 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 111 A C 2.328 180.022 177.584 0.184 0.000 1.176 111 A CA 0.633 52.753 52.037 0.138 0.000 0.632 111 A CB -0.245 18.826 19.000 0.119 0.000 0.819 111 A HN 0.334 nan 8.150 nan 0.000 0.445 112 L N -0.608 120.668 121.223 0.088 0.000 2.046 112 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 112 L C 2.613 179.373 176.870 -0.184 0.000 1.077 112 L CA 1.891 56.679 54.840 -0.086 0.000 0.747 112 L CB -0.326 41.693 42.059 -0.066 0.000 0.896 112 L HN 0.393 nan 8.230 nan 0.000 0.432 113 K N 0.189 120.546 120.400 -0.072 0.000 2.025 113 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 113 K C 1.827 178.463 176.600 0.060 0.000 1.049 113 K CA 1.517 57.768 56.287 -0.060 0.000 0.933 113 K CB -0.538 31.963 32.500 0.001 0.000 0.714 113 K HN 0.001 nan 8.250 nan 0.000 0.438 114 V N 0.696 120.694 119.914 0.140 0.000 2.407 114 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 114 V C 2.283 178.540 176.094 0.271 0.000 1.055 114 V CA 2.116 64.528 62.300 0.187 0.000 1.049 114 V CB -0.986 30.942 31.823 0.176 0.000 0.662 114 V HN 0.624 nan 8.190 nan 0.000 0.455 115 G N -0.545 108.458 108.800 0.338 0.000 2.404 115 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 115 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 115 G C 1.791 177.058 174.900 0.611 0.000 1.174 115 G CA 1.013 46.447 45.100 0.557 0.000 0.780 115 G HN 0.595 nan 8.290 nan 0.000 0.537 116 A N 1.275 124.294 122.820 0.333 0.000 1.865 116 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 116 A C 2.117 179.955 177.584 0.424 0.000 1.191 116 A CA 2.209 54.407 52.037 0.268 0.000 0.623 116 A CB -0.579 18.217 19.000 -0.340 0.000 0.826 116 A HN 0.285 nan 8.150 nan 0.000 0.444 117 D N -0.954 119.604 120.400 0.263 0.000 2.104 117 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 117 D C 1.625 178.097 176.300 0.286 0.000 0.994 117 D CA 1.511 55.642 54.000 0.218 0.000 0.830 117 D CB -0.611 40.277 40.800 0.147 0.000 0.959 117 D HN 0.448 nan 8.370 nan 0.000 0.452 118 F N 1.444 121.528 119.950 0.222 0.000 2.087 118 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 118 F C 2.098 178.141 175.800 0.405 0.000 1.100 118 F CA 1.362 59.530 58.000 0.280 0.000 1.226 118 F CB -0.501 38.647 39.000 0.247 0.000 0.983 118 F HN -0.081 nan 8.300 nan 0.000 0.479 119 L N -0.157 121.212 121.223 0.243 0.000 2.109 119 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 119 L C 2.468 179.622 176.870 0.474 0.000 1.086 119 L CA 1.445 56.480 54.840 0.324 0.000 0.760 119 L CB -0.691 41.666 42.059 0.496 0.000 0.910 119 L HN 0.087 nan 8.230 nan 0.000 0.437 120 K N 0.653 121.316 120.400 0.439 0.000 2.063 120 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 120 K C 2.180 178.747 176.600 -0.054 0.000 1.048 120 K CA 1.524 57.859 56.287 0.080 0.000 0.928 120 K CB -0.103 32.286 32.500 -0.184 0.000 0.713 120 K HN 0.060 nan 8.250 nan 0.000 0.442 121 R N -1.493 118.938 120.500 -0.115 0.000 2.092 121 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 121 R C 1.606 177.565 176.300 -0.568 0.000 1.119 121 R CA 1.628 57.519 56.100 -0.348 0.000 0.970 121 R CB -0.121 29.916 30.300 -0.439 0.000 0.864 121 R HN 0.295 nan 8.270 nan 0.000 0.440 122 Y N -2.156 117.956 120.300 -0.314 0.000 2.497 122 Y HA 0.140 4.690 4.550 -0.000 0.000 0.265 122 Y C 0.106 175.453 175.900 -0.923 0.000 1.111 122 Y CA 0.242 57.950 58.100 -0.653 0.000 1.288 122 Y CB 0.727 38.657 38.460 -0.884 0.000 1.082 122 Y HN -0.121 nan 8.280 nan 0.000 0.536 123 F N 0.341 120.335 119.950 0.074 0.000 2.593 123 F HA 0.352 4.879 4.527 -0.000 0.000 0.336 123 F C -2.025 173.860 175.800 0.143 0.000 1.491 123 F CA -2.043 56.032 58.000 0.125 0.000 1.114 123 F CB 0.878 39.978 39.000 0.167 0.000 1.468 123 F HN -0.164 nan 8.300 nan 0.000 0.579 124 P HA -0.126 nan 4.420 nan 0.000 0.225 124 P C 0.809 178.155 177.300 0.077 0.000 1.148 124 P CA 1.394 64.509 63.100 0.024 0.000 0.779 124 P CB 0.488 32.156 31.700 -0.053 0.000 0.780 125 E N -0.720 119.576 120.200 0.160 0.000 2.476 125 E HA 0.134 4.484 4.350 -0.000 0.000 0.199 125 E C 0.952 177.701 176.600 0.248 0.000 1.021 125 E CA 0.037 56.532 56.400 0.158 0.000 0.907 125 E CB -0.162 29.613 29.700 0.124 0.000 0.974 125 E HN 0.156 nan 8.360 nan 0.000 0.489 134 W N 4.368 125.617 121.300 -0.084 0.000 2.411 134 W HA 0.713 5.373 4.660 -0.000 0.000 0.317 134 W C -0.210 176.331 176.519 0.037 0.000 1.030 134 W CA -0.642 56.731 57.345 0.046 0.000 1.239 134 W CB 2.124 31.707 29.460 0.205 0.000 1.304 134 W HN 0.598 nan 8.180 nan 0.000 0.437 135 V N 0.966 120.885 119.914 0.008 0.000 2.975 135 V HA 0.630 4.750 4.120 -0.000 0.000 0.318 135 V C 0.423 176.106 176.094 -0.686 0.000 1.077 135 V CA -0.901 61.299 62.300 -0.167 0.000 1.000 135 V CB 1.116 32.896 31.823 -0.073 0.000 1.066 135 V HN 0.496 nan 8.190 nan 0.000 0.452 136 S N 0.816 116.095 115.700 -0.700 0.000 2.579 136 S HA 0.235 4.705 4.470 -0.000 0.000 0.275 136 S C -0.290 174.146 174.600 -0.273 0.000 1.345 136 S CA 0.073 57.822 58.200 -0.751 0.000 1.031 136 S CB 0.680 63.610 63.200 -0.451 0.000 0.892 136 S HN 1.135 nan 8.310 nan 0.000 0.529 137 D N 2.354 122.692 120.400 -0.103 0.000 2.441 137 D HA 0.540 5.180 4.640 -0.000 0.000 0.231 137 D C -2.369 174.012 176.300 0.135 0.000 1.073 137 D CA -1.971 52.050 54.000 0.035 0.000 0.850 137 D CB 1.310 42.154 40.800 0.073 0.000 1.062 137 D HN 0.345 nan 8.370 nan 0.000 0.524 138 P HA 0.347 nan 4.420 nan 0.000 0.284 138 P C -0.566 176.746 177.300 0.018 0.000 1.292 138 P CA -0.539 62.578 63.100 0.030 0.000 0.800 138 P CB 1.469 33.188 31.700 0.031 0.000 1.188 139 T N -1.712 112.852 114.554 0.018 0.000 2.841 139 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 139 T C -1.772 172.953 174.700 0.041 0.000 1.166 139 T CA -0.534 61.594 62.100 0.045 0.000 1.007 139 T CB 0.300 69.299 68.868 0.218 0.000 1.253 139 T HN 0.350 nan 8.240 nan 0.000 0.511 140 W N 3.844 125.009 121.300 -0.226 0.000 2.613 140 W HA 0.159 4.819 4.660 -0.000 0.000 0.342 140 W C 1.500 177.869 176.519 -0.249 0.000 1.416 140 W CA -0.137 57.029 57.345 -0.298 0.000 1.335 140 W CB 0.095 29.287 29.460 -0.446 0.000 1.396 140 W HN 0.798 nan 8.180 nan 0.000 0.572 141 E N 4.012 124.013 120.200 -0.332 0.000 2.114 141 E HA -0.363 3.987 4.350 -0.000 0.000 0.199 141 E C 1.379 177.699 176.600 -0.467 0.000 1.008 141 E CA 2.290 58.501 56.400 -0.316 0.000 0.810 141 E CB -0.047 29.521 29.700 -0.220 0.000 0.739 141 E HN 0.694 nan 8.360 nan 0.000 0.456 142 N N -0.307 117.812 118.700 -0.970 0.000 2.417 142 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 142 N C 1.513 176.724 175.510 -0.498 0.000 1.027 142 N CA 1.196 53.684 53.050 -0.936 0.000 0.891 142 N CB -0.591 36.949 38.487 -1.578 0.000 0.956 142 N HN 0.478 nan 8.380 nan 0.000 0.442 143 H N -0.480 118.388 119.070 -0.336 0.000 2.293 143 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 143 H C 1.782 177.154 175.328 0.073 0.000 1.082 143 H CA 1.252 57.321 56.048 0.035 0.000 1.308 143 H CB 0.104 29.929 29.762 0.105 0.000 1.375 143 H HN -0.001 nan 8.280 nan 0.000 0.495 144 V N 0.983 120.965 119.914 0.112 0.000 2.295 144 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 144 V C 2.681 178.805 176.094 0.049 0.000 1.049 144 V CA 1.614 63.956 62.300 0.070 0.000 1.024 144 V CB -0.924 30.902 31.823 0.006 0.000 0.648 144 V HN 0.540 nan 8.190 nan 0.000 0.447 145 A N -0.077 122.723 122.820 -0.033 0.000 1.883 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 145 A C 2.192 179.758 177.584 -0.029 0.000 1.186 145 A CA 2.172 54.178 52.037 -0.051 0.000 0.624 145 A CB -0.537 18.396 19.000 -0.112 0.000 0.822 145 A HN 0.512 nan 8.150 nan 0.000 0.444 146 I N -2.203 118.347 120.570 -0.034 0.000 2.193 146 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 146 I C 2.204 178.263 176.117 -0.095 0.000 1.084 146 I CA 1.201 62.448 61.300 -0.088 0.000 1.365 146 I CB -0.326 37.588 38.000 -0.142 0.000 1.064 146 I HN 0.302 nan 8.210 nan 0.000 0.410 147 F N 0.731 120.701 119.950 0.034 0.000 2.234 147 F HA -0.136 4.391 4.527 0.000 0.000 0.299 147 F C 2.507 178.415 175.800 0.179 0.000 1.087 147 F CA 1.163 59.234 58.000 0.118 0.000 1.340 147 F CB -0.522 38.486 39.000 0.014 0.000 1.031 147 F HN -0.001 nan 8.300 nan 0.000 0.500 148 A N -0.080 122.877 122.820 0.229 0.000 1.968 148 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 148 A C 2.497 180.126 177.584 0.076 0.000 1.169 148 A CA 1.421 53.543 52.037 0.141 0.000 0.638 148 A CB -1.405 17.637 19.000 0.071 0.000 0.812 148 A HN 0.369 nan 8.150 nan 0.000 0.446 149 G N -0.736 108.090 108.800 0.042 0.000 2.448 149 G HA2 0.145 4.105 3.960 -0.000 0.000 0.218 149 G HA3 0.145 4.105 3.960 -0.000 0.000 0.218 149 G C 1.407 176.302 174.900 -0.009 0.000 1.135 149 G CA 0.949 46.046 45.100 -0.005 0.000 0.784 149 G HN 0.741 nan 8.290 nan 0.000 0.543 150 A N -0.386 122.448 122.820 0.024 0.000 2.238 150 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 150 A C 1.837 179.365 177.584 -0.093 0.000 1.177 150 A CA 1.270 53.312 52.037 0.010 0.000 0.804 150 A CB -0.327 18.731 19.000 0.097 0.000 0.823 150 A HN 1.519 nan 8.150 nan 0.000 0.482 151 G N -2.155 106.601 108.800 -0.072 0.000 2.131 151 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 151 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 151 G C -0.037 174.702 174.900 -0.268 0.000 1.000 151 G CA -0.049 44.949 45.100 -0.171 0.000 0.680 151 G HN 0.274 nan 8.290 nan 0.000 0.514 155 V N 2.412 122.264 119.914 -0.103 0.000 2.448 155 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 155 V C -0.186 175.746 176.094 -0.270 0.000 1.025 155 V CA -0.429 61.764 62.300 -0.178 0.000 0.859 155 V CB 1.597 33.384 31.823 -0.060 0.000 0.988 155 V HN 0.646 nan 8.190 nan 0.000 0.431 156 S N 2.052 117.482 115.700 -0.450 0.000 2.810 156 S HA 0.837 5.307 4.470 -0.000 0.000 0.315 156 S C -0.073 174.404 174.600 -0.205 0.000 1.138 156 S CA -0.653 57.315 58.200 -0.387 0.000 0.889 156 S CB 2.260 65.064 63.200 -0.660 0.000 1.236 156 S HN 0.944 nan 8.310 nan 0.000 0.548 157 T N -0.403 114.139 114.554 -0.020 0.000 2.908 157 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 157 T C -1.150 173.704 174.700 0.257 0.000 1.034 157 T CA -0.764 61.352 62.100 0.026 0.000 1.010 157 T CB 0.936 69.796 68.868 -0.012 0.000 1.068 157 T HN 0.648 nan 8.240 nan 0.000 0.481 158 Y N -1.010 119.465 120.300 0.292 0.000 2.549 158 Y HA 0.785 5.335 4.550 -0.000 0.000 0.339 158 Y C -3.074 172.966 175.900 0.234 0.000 1.053 158 Y CA -3.615 54.639 58.100 0.256 0.000 1.105 158 Y CB 0.298 38.894 38.460 0.226 0.000 1.258 158 Y HN 0.371 nan 8.280 nan 0.000 0.478 159 P HA -0.080 nan 4.420 nan 0.000 0.263 159 P C -0.544 177.028 177.300 0.453 0.000 1.195 159 P CA 0.426 63.703 63.100 0.295 0.000 0.762 159 P CB 0.485 32.288 31.700 0.170 0.000 0.799 160 W N 4.166 125.531 121.300 0.109 0.000 4.386 160 W HA 0.157 4.817 4.660 0.000 0.000 0.195 160 W C -0.296 176.238 176.519 0.025 0.000 1.368 160 W CA 0.084 57.472 57.345 0.072 0.000 2.422 160 W CB -0.398 29.071 29.460 0.016 0.000 1.149 160 W HN 0.113 nan 8.180 nan 0.000 0.805 161 Y N 3.753 124.112 120.300 0.098 0.000 2.402 161 Y HA 0.112 4.662 4.550 -0.000 0.000 0.333 161 Y C -0.073 175.812 175.900 -0.025 0.000 1.076 161 Y CA 0.654 58.740 58.100 -0.022 0.000 1.299 161 Y CB 0.426 38.895 38.460 0.014 0.000 1.197 161 Y HN -0.165 nan 8.280 nan 0.000 0.517 162 D N 5.935 125.973 120.400 -0.604 0.000 2.428 162 D HA 0.066 4.706 4.640 -0.000 0.000 0.221 162 D C 0.399 176.364 176.300 -0.557 0.000 1.123 162 D CA 0.063 53.801 54.000 -0.435 0.000 0.869 162 D CB 0.877 41.458 40.800 -0.366 0.000 1.032 162 D HN 0.778 nan 8.370 nan 0.000 0.506 163 E N 2.000 122.089 120.200 -0.185 0.000 2.153 163 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 163 E C 1.626 178.169 176.600 -0.095 0.000 0.988 163 E CA 0.736 57.124 56.400 -0.019 0.000 0.811 163 E CB 0.262 30.029 29.700 0.112 0.000 0.746 163 E HN 0.530 nan 8.360 nan 0.000 0.466 164 A N 1.320 124.070 122.820 -0.116 0.000 1.872 164 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 164 A C 2.437 179.936 177.584 -0.142 0.000 1.187 164 A CA 1.980 53.955 52.037 -0.103 0.000 0.614 164 A CB -0.671 18.283 19.000 -0.078 0.000 0.826 164 A HN 0.355 nan 8.150 nan 0.000 0.442 165 T N -4.331 110.105 114.554 -0.197 0.000 3.044 165 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 165 T C 0.566 175.128 174.700 -0.229 0.000 1.081 165 T CA 0.733 62.724 62.100 -0.182 0.000 1.040 165 T CB -0.617 68.153 68.868 -0.163 0.000 0.962 165 T HN 0.588 nan 8.240 nan 0.000 0.506 166 N N 0.717 119.182 118.700 -0.391 0.000 2.708 166 N HA -0.132 4.608 4.740 -0.000 0.000 0.251 166 N C 0.350 175.680 175.510 -0.299 0.000 1.123 166 N CA 0.419 53.220 53.050 -0.415 0.000 0.739 166 N CB -1.235 37.060 38.487 -0.321 0.000 1.113 166 N HN 0.767 nan 8.380 nan 0.000 0.561 167 G N -1.158 107.402 108.800 -0.400 0.000 3.209 167 G HA2 0.694 4.654 3.960 -0.000 0.000 0.236 167 G HA3 0.694 4.654 3.960 -0.000 0.000 0.236 167 G C -0.555 174.094 174.900 -0.418 0.000 1.329 167 G CA -0.476 44.457 45.100 -0.279 0.000 1.015 167 G HN 0.075 nan 8.290 nan 0.000 0.571 168 V N 0.570 120.239 119.914 -0.407 0.000 2.498 168 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 168 V C 0.600 176.462 176.094 -0.386 0.000 1.048 168 V CA -0.459 61.482 62.300 -0.599 0.000 0.967 168 V CB 1.283 32.584 31.823 -0.869 0.000 0.988 168 V HN 0.591 nan 8.190 nan 0.000 0.473 169 R N 3.419 123.713 120.500 -0.342 0.000 3.641 169 R HA 0.089 4.429 4.340 -0.000 0.000 0.189 169 R C 0.969 177.177 176.300 -0.153 0.000 1.706 169 R CA -0.005 55.982 56.100 -0.188 0.000 1.311 169 R CB -0.436 29.795 30.300 -0.116 0.000 1.330 169 R HN 0.830 nan 8.270 nan 0.000 0.727 170 F N 1.796 121.582 119.950 -0.273 0.000 2.134 170 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 170 F C 1.312 177.010 175.800 -0.170 0.000 1.097 170 F CA 1.723 59.566 58.000 -0.263 0.000 1.264 170 F CB 0.147 38.993 39.000 -0.256 0.000 1.001 170 F HN 0.320 nan 8.300 nan 0.000 0.479 171 N N 0.277 118.779 118.700 -0.331 0.000 2.188 171 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 171 N C 1.223 176.558 175.510 -0.291 0.000 1.018 171 N CA 1.502 54.322 53.050 -0.383 0.000 0.858 171 N CB -0.147 38.232 38.487 -0.179 0.000 0.989 171 N HN 0.326 nan 8.380 nan 0.000 0.426 172 D N 0.274 120.561 120.400 -0.188 0.000 2.234 172 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 172 D C 1.956 178.193 176.300 -0.104 0.000 0.962 172 D CA 0.274 54.205 54.000 -0.115 0.000 0.855 172 D CB -0.173 40.599 40.800 -0.048 0.000 0.951 172 D HN 0.158 nan 8.370 nan 0.000 0.500 173 L N 1.294 122.437 121.223 -0.132 0.000 2.013 173 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 173 L C 2.164 178.931 176.870 -0.173 0.000 1.073 173 L CA 1.540 56.331 54.840 -0.082 0.000 0.753 173 L CB -0.723 41.287 42.059 -0.082 0.000 0.890 173 L HN -0.031 nan 8.230 nan 0.000 0.432 174 L N -0.547 120.492 121.223 -0.307 0.000 1.989 174 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 174 L C 2.762 179.519 176.870 -0.189 0.000 1.071 174 L CA 1.461 56.127 54.840 -0.289 0.000 0.749 174 L CB -1.304 40.497 42.059 -0.430 0.000 0.890 174 L HN 0.421 nan 8.230 nan 0.000 0.431 175 A N -0.108 122.611 122.820 -0.169 0.000 1.892 175 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 175 A C 2.370 179.903 177.584 -0.085 0.000 1.188 175 A CA 2.715 54.686 52.037 -0.109 0.000 0.631 175 A CB -1.124 17.824 19.000 -0.087 0.000 0.822 175 A HN 0.451 nan 8.150 nan 0.000 0.447 176 T N 0.513 115.027 114.554 -0.067 0.000 2.708 176 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 176 T C 1.773 176.397 174.700 -0.126 0.000 1.037 176 T CA 1.477 63.550 62.100 -0.044 0.000 1.146 176 T CB -0.434 68.461 68.868 0.045 0.000 0.865 176 T HN 0.385 nan 8.240 nan 0.000 0.435 177 L N 0.482 121.611 121.223 -0.156 0.000 2.187 177 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 177 L C 2.377 179.144 176.870 -0.173 0.000 1.100 177 L CA 1.222 55.940 54.840 -0.204 0.000 0.765 177 L CB -0.511 41.437 42.059 -0.185 0.000 0.904 177 L HN 0.229 nan 8.230 nan 0.000 0.437 178 K N -0.520 119.801 120.400 -0.133 0.000 2.525 178 K HA -0.037 4.283 4.320 -0.000 0.000 0.192 178 K C 1.823 178.364 176.600 -0.098 0.000 1.029 178 K CA 1.260 57.484 56.287 -0.106 0.000 1.029 178 K CB 0.046 32.495 32.500 -0.086 0.000 0.814 178 K HN 0.452 nan 8.250 nan 0.000 0.503 179 T N -2.027 112.457 114.554 -0.116 0.000 3.014 179 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 179 T C 0.776 175.394 174.700 -0.138 0.000 1.060 179 T CA -0.305 61.739 62.100 -0.093 0.000 1.040 179 T CB 0.003 68.841 68.868 -0.050 0.000 0.971 179 T HN -0.073 nan 8.240 nan 0.000 0.497 180 L N 2.735 123.807 121.223 -0.253 0.000 2.455 180 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 180 L C 0.678 177.415 176.870 -0.221 0.000 1.174 180 L CA -0.442 54.167 54.840 -0.386 0.000 0.869 180 L CB 0.384 42.049 42.059 -0.656 0.000 1.130 180 L HN 0.288 nan 8.230 nan 0.000 0.474 181 Q N 1.946 121.658 119.800 -0.148 0.000 2.373 181 Q HA 0.273 4.613 4.340 -0.000 0.000 0.255 181 Q C 0.202 176.169 176.000 -0.055 0.000 0.980 181 Q CA -0.397 55.377 55.803 -0.049 0.000 0.882 181 Q CB 1.248 30.006 28.738 0.033 0.000 1.249 181 Q HN 0.756 nan 8.270 nan 0.000 0.438 182 A N 0.843 123.649 122.820 -0.024 0.000 2.613 182 A HA 0.257 4.577 4.320 -0.000 0.000 0.230 182 A C 1.250 178.839 177.584 0.009 0.000 1.051 182 A CA 1.019 53.047 52.037 -0.014 0.000 0.754 182 A CB -0.526 18.481 19.000 0.012 0.000 0.979 182 A HN 1.052 nan 8.150 nan 0.000 0.510 183 G N 0.796 109.578 108.800 -0.030 0.000 2.179 183 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 183 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 183 G C 0.527 175.408 174.900 -0.032 0.000 0.977 183 G CA 0.528 45.596 45.100 -0.053 0.000 0.641 183 G HN 1.328 nan 8.290 nan 0.000 0.533 184 S N 0.359 116.051 115.700 -0.013 0.000 2.531 184 S HA 0.514 4.984 4.470 -0.000 0.000 0.279 184 S C 0.616 175.234 174.600 0.029 0.000 1.305 184 S CA -0.061 58.173 58.200 0.058 0.000 1.058 184 S CB 0.778 63.863 63.200 -0.192 0.000 0.899 184 S HN 0.371 nan 8.310 nan 0.000 0.493 185 I N 3.631 124.279 120.570 0.130 0.000 2.315 185 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 185 I C -0.598 175.578 176.117 0.099 0.000 1.006 185 I CA -0.498 60.817 61.300 0.024 0.000 1.265 185 I CB 1.189 39.121 38.000 -0.113 0.000 1.387 185 I HN 0.238 nan 8.210 nan 0.000 0.475 186 V N 7.675 127.630 119.914 0.069 0.000 2.293 186 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 186 V C -0.136 176.030 176.094 0.121 0.000 1.021 186 V CA -0.641 61.733 62.300 0.123 0.000 0.815 186 V CB 1.348 33.181 31.823 0.018 0.000 1.025 186 V HN 0.402 nan 8.190 nan 0.000 0.448 187 L N 7.331 128.603 121.223 0.082 0.000 2.325 187 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 187 L C -0.478 176.471 176.870 0.132 0.000 1.089 187 L CA 0.601 55.400 54.840 -0.068 0.000 0.836 187 L CB 0.236 42.034 42.059 -0.434 0.000 1.184 187 L HN 0.494 nan 8.230 nan 0.000 0.444 188 L N 5.037 126.343 121.223 0.137 0.000 2.342 188 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 188 L C -0.293 176.705 176.870 0.213 0.000 1.008 188 L CA -0.692 54.321 54.840 0.289 0.000 0.818 188 L CB 1.606 43.881 42.059 0.360 0.000 1.296 188 L HN 0.499 nan 8.230 nan 0.000 0.427 189 H N 3.284 122.461 119.070 0.179 0.000 2.690 189 H HA 0.145 4.701 4.556 -0.000 0.000 0.289 189 H C -1.656 173.920 175.328 0.413 0.000 1.089 189 H CA -1.773 54.407 56.048 0.219 0.000 1.299 189 H CB 1.166 31.024 29.762 0.159 0.000 1.405 189 H HN 0.404 nan 8.280 nan 0.000 0.463 190 P HA -0.090 nan 4.420 nan 0.000 0.222 190 P C 0.487 178.041 177.300 0.423 0.000 1.147 190 P CA 0.664 63.875 63.100 0.186 0.000 0.790 190 P CB 0.269 31.891 31.700 -0.130 0.000 0.780 191 C N -4.358 115.188 119.300 0.410 0.000 3.306 191 C HA 0.517 4.977 4.460 -0.000 0.000 0.335 191 C C 0.024 175.249 174.990 0.393 0.000 1.382 191 C CA -0.791 58.464 59.018 0.394 0.000 1.254 191 C CB 0.598 28.495 27.740 0.262 0.000 1.555 191 C HN 0.270 nan 8.230 nan 0.000 0.463 192 C N 2.103 121.611 119.300 0.347 0.000 4.056 192 C HA -0.133 4.327 4.460 -0.000 0.000 0.302 192 C C 0.649 175.832 174.990 0.323 0.000 1.356 192 C CA 1.112 60.300 59.018 0.284 0.000 2.074 192 C CB -3.447 24.440 27.740 0.245 0.000 1.328 192 C HN 1.169 nan 8.230 nan 0.000 0.684 193 H N 1.485 120.720 119.070 0.275 0.000 3.115 193 H HA 0.043 4.599 4.556 -0.000 0.000 0.324 193 H C 0.475 175.891 175.328 0.147 0.000 1.007 193 H CA 1.416 57.559 56.048 0.158 0.000 1.385 193 H CB 0.499 30.337 29.762 0.126 0.000 1.351 193 H HN 0.666 nan 8.280 nan 0.000 0.592 194 N N 6.044 124.464 118.700 -0.465 0.000 2.448 194 N HA 0.170 4.910 4.740 -0.000 0.000 0.279 194 N C -2.267 172.890 175.510 -0.589 0.000 1.025 194 N CA -2.064 50.751 53.050 -0.390 0.000 0.898 194 N CB 1.861 40.245 38.487 -0.171 0.000 1.303 194 N HN 0.351 nan 8.380 nan 0.000 0.495 195 P HA 0.109 nan 4.420 nan 0.000 0.264 195 P C 0.823 178.047 177.300 -0.127 0.000 1.259 195 P CA 0.361 63.272 63.100 -0.316 0.000 0.841 195 P CB 0.380 32.009 31.700 -0.118 0.000 1.232 196 T N -4.488 110.024 114.554 -0.070 0.000 3.014 196 T HA 0.212 4.562 4.350 -0.000 0.000 0.263 196 T C 1.721 176.550 174.700 0.215 0.000 1.078 196 T CA 1.198 63.172 62.100 -0.210 0.000 1.135 196 T CB -1.172 67.418 68.868 -0.465 0.000 0.895 196 T HN 0.163 nan 8.240 nan 0.000 0.480 197 G N 1.437 110.447 108.800 0.349 0.000 2.184 197 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.264 197 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.264 197 G C 0.238 175.332 174.900 0.323 0.000 0.975 197 G CA 0.028 45.331 45.100 0.337 0.000 0.642 197 G HN 1.307 nan 8.290 nan 0.000 0.536 198 A N 0.383 123.405 122.820 0.337 0.000 2.269 198 A HA 0.634 4.954 4.320 -0.000 0.000 0.302 198 A C -0.089 177.672 177.584 0.296 0.000 1.266 198 A CA -0.069 52.118 52.037 0.250 0.000 0.894 198 A CB 0.537 19.645 19.000 0.180 0.000 1.147 198 A HN 0.214 nan 8.150 nan 0.000 0.537 199 D N 1.232 121.763 120.400 0.217 0.000 2.414 199 D HA 0.557 5.197 4.640 -0.000 0.000 0.241 199 D C -0.188 176.130 176.300 0.029 0.000 1.008 199 D CA -0.234 53.937 54.000 0.286 0.000 1.001 199 D CB 1.303 42.295 40.800 0.319 0.000 1.277 199 D HN 0.431 nan 8.370 nan 0.000 0.538 200 L N 0.738 121.958 121.223 -0.005 0.000 2.334 200 L HA 0.308 4.648 4.340 -0.000 0.000 0.277 200 L C 1.206 178.009 176.870 -0.112 0.000 1.075 200 L CA -0.667 53.987 54.840 -0.311 0.000 0.804 200 L CB 1.233 42.756 42.059 -0.893 0.000 1.174 200 L HN 0.449 nan 8.230 nan 0.000 0.438 201 T N -1.416 113.030 114.554 -0.181 0.000 2.802 201 T HA 0.033 4.383 4.350 -0.000 0.000 0.305 201 T C 1.005 175.700 174.700 -0.009 0.000 1.053 201 T CA -0.185 61.860 62.100 -0.091 0.000 1.058 201 T CB 0.497 69.266 68.868 -0.164 0.000 0.988 201 T HN 0.655 nan 8.240 nan 0.000 0.539 202 N N 0.956 119.627 118.700 -0.048 0.000 2.061 202 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 202 N C 1.240 176.740 175.510 -0.016 0.000 1.030 202 N CA 1.622 54.560 53.050 -0.186 0.000 0.856 202 N CB -0.175 37.941 38.487 -0.618 0.000 1.023 202 N HN 0.663 nan 8.380 nan 0.000 0.424 203 D N 0.950 121.306 120.400 -0.074 0.000 2.117 203 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 203 D C 1.976 178.261 176.300 -0.025 0.000 0.987 203 D CA 1.068 55.046 54.000 -0.036 0.000 0.829 203 D CB -0.255 40.494 40.800 -0.085 0.000 0.961 203 D HN 0.391 nan 8.370 nan 0.000 0.460 204 Q N -0.796 118.896 119.800 -0.179 0.000 2.119 204 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 204 Q C 2.240 178.229 176.000 -0.017 0.000 0.972 204 Q CA 0.884 56.471 55.803 -0.360 0.000 0.847 204 Q CB -0.152 28.110 28.738 -0.792 0.000 0.903 204 Q HN 0.429 nan 8.270 nan 0.000 0.433 205 W N 1.704 123.058 121.300 0.091 0.000 2.333 205 W HA -0.228 4.432 4.660 0.000 0.000 0.316 205 W C 1.822 178.461 176.519 0.200 0.000 1.215 205 W CA 0.838 58.306 57.345 0.205 0.000 1.278 205 W CB -0.106 29.543 29.460 0.316 0.000 1.154 205 W HN 0.184 nan 8.180 nan 0.000 0.486 206 D N -0.150 120.519 120.400 0.449 0.000 2.158 206 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 206 D C 2.076 178.514 176.300 0.230 0.000 0.995 206 D CA 1.898 56.079 54.000 0.303 0.000 0.846 206 D CB -0.936 40.004 40.800 0.233 0.000 0.941 206 D HN 0.179 nan 8.370 nan 0.000 0.456 207 A N 0.474 123.432 122.820 0.230 0.000 1.873 207 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 207 A C 2.556 180.251 177.584 0.184 0.000 1.186 207 A CA 1.130 53.297 52.037 0.216 0.000 0.616 207 A CB -0.715 18.491 19.000 0.344 0.000 0.823 207 A HN 0.144 nan 8.150 nan 0.000 0.442 208 V N 0.276 120.331 119.914 0.235 0.000 2.287 208 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 208 V C 2.427 178.627 176.094 0.177 0.000 1.053 208 V CA 2.207 64.618 62.300 0.186 0.000 1.027 208 V CB -0.724 31.256 31.823 0.262 0.000 0.646 208 V HN 0.572 nan 8.190 nan 0.000 0.447 209 I N -0.455 120.257 120.570 0.237 0.000 2.252 209 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 209 I C 2.577 178.752 176.117 0.096 0.000 1.102 209 I CA 1.553 62.952 61.300 0.166 0.000 1.385 209 I CB -0.399 37.708 38.000 0.177 0.000 1.064 209 I HN 0.371 nan 8.210 nan 0.000 0.414 210 E N 1.108 121.366 120.200 0.097 0.000 2.065 210 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 210 E C 2.260 178.879 176.600 0.032 0.000 1.016 210 E CA 1.847 58.284 56.400 0.061 0.000 0.818 210 E CB -0.097 29.641 29.700 0.063 0.000 0.749 210 E HN 0.454 nan 8.360 nan 0.000 0.453 211 I N 0.648 121.234 120.570 0.025 0.000 2.252 211 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 211 I C 2.322 178.426 176.117 -0.020 0.000 1.102 211 I CA 0.692 61.986 61.300 -0.010 0.000 1.385 211 I CB -0.145 37.836 38.000 -0.032 0.000 1.064 211 I HN 0.141 nan 8.210 nan 0.000 0.414 212 L N 0.574 121.796 121.223 -0.002 0.000 2.042 212 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 212 L C 2.610 179.470 176.870 -0.017 0.000 1.076 212 L CA 1.630 56.461 54.840 -0.015 0.000 0.749 212 L CB -0.702 41.367 42.059 0.017 0.000 0.893 212 L HN 0.252 nan 8.230 nan 0.000 0.432 213 K N 0.421 120.822 120.400 0.001 0.000 2.025 213 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 213 K C 2.220 178.815 176.600 -0.008 0.000 1.049 213 K CA 1.253 57.540 56.287 -0.001 0.000 0.933 213 K CB -0.136 32.371 32.500 0.011 0.000 0.714 213 K HN 0.219 nan 8.250 nan 0.000 0.438 214 A N 1.581 124.397 122.820 -0.007 0.000 1.940 214 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 214 A C 1.921 179.493 177.584 -0.020 0.000 1.176 214 A CA 1.585 53.615 52.037 -0.011 0.000 0.631 214 A CB -0.423 18.570 19.000 -0.011 0.000 0.814 214 A HN 0.376 nan 8.150 nan 0.000 0.446 215 R N -1.121 119.359 120.500 -0.033 0.000 2.317 215 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 215 R C -0.386 175.888 176.300 -0.043 0.000 0.914 215 R CA 0.404 56.477 56.100 -0.045 0.000 1.060 215 R CB 0.040 30.296 30.300 -0.072 0.000 1.015 215 R HN 0.598 nan 8.270 nan 0.000 0.498 216 E N 1.099 121.277 120.200 -0.036 0.000 2.320 216 E HA -0.186 4.164 4.350 -0.000 0.000 0.234 216 E C -0.740 175.823 176.600 -0.061 0.000 1.183 216 E CA 0.120 56.498 56.400 -0.035 0.000 0.713 216 E CB -1.243 28.448 29.700 -0.014 0.000 1.226 216 E HN 0.333 nan 8.360 nan 0.000 0.382 217 L N 0.110 121.289 121.223 -0.074 0.000 2.456 217 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 217 L C 0.957 177.768 176.870 -0.099 0.000 1.162 217 L CA -0.567 54.215 54.840 -0.098 0.000 0.808 217 L CB 0.530 42.521 42.059 -0.113 0.000 1.136 217 L HN 0.106 nan 8.230 nan 0.000 0.466 218 I N 2.377 122.880 120.570 -0.112 0.000 2.361 218 I HA 0.228 4.398 4.170 -0.000 0.000 0.282 218 I C -2.205 173.881 176.117 -0.052 0.000 1.075 218 I CA -1.889 59.338 61.300 -0.121 0.000 1.205 218 I CB 0.815 38.684 38.000 -0.219 0.000 1.406 218 I HN 0.215 nan 8.210 nan 0.000 0.481 219 P HA -0.001 nan 4.420 nan 0.000 0.263 219 P C -0.811 176.505 177.300 0.026 0.000 1.195 219 P CA 0.449 63.555 63.100 0.009 0.000 0.762 219 P CB 0.144 31.838 31.700 -0.010 0.000 0.799 220 F N 4.339 124.263 119.950 -0.043 0.000 2.382 220 F HA 0.370 4.897 4.527 -0.000 0.000 0.361 220 F C -0.569 175.199 175.800 -0.054 0.000 1.109 220 F CA -1.161 56.819 58.000 -0.033 0.000 1.031 220 F CB 0.771 39.747 39.000 -0.041 0.000 1.234 220 F HN 0.053 nan 8.300 nan 0.000 0.445 221 L N 4.906 126.305 121.223 0.293 0.000 2.289 221 L HA 0.341 4.681 4.340 -0.000 0.000 0.285 221 L C -0.545 176.393 176.870 0.113 0.000 1.049 221 L CA -0.316 54.591 54.840 0.112 0.000 0.804 221 L CB 1.019 43.058 42.059 -0.033 0.000 1.195 221 L HN 0.429 nan 8.230 nan 0.000 0.428 222 D N 4.079 124.469 120.400 -0.016 0.000 2.414 222 D HA 0.328 4.968 4.640 -0.000 0.000 0.232 222 D C -1.027 175.219 176.300 -0.090 0.000 1.070 222 D CA -0.176 53.783 54.000 -0.069 0.000 0.839 222 D CB 1.233 41.946 40.800 -0.145 0.000 1.079 222 D HN 0.406 nan 8.370 nan 0.000 0.521 223 I N 3.401 123.906 120.570 -0.108 0.000 2.464 223 I HA 0.434 4.604 4.170 -0.000 0.000 0.277 223 I C 0.218 176.197 176.117 -0.230 0.000 1.040 223 I CA -0.408 60.821 61.300 -0.117 0.000 1.153 223 I CB 1.089 39.022 38.000 -0.112 0.000 1.274 223 I HN 0.478 nan 8.210 nan 0.000 0.469 224 A N 5.862 128.496 122.820 -0.309 0.000 2.267 224 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 224 A C 0.146 177.216 177.584 -0.857 0.000 1.192 224 A CA 0.454 52.093 52.037 -0.664 0.000 0.851 224 A CB 0.020 18.437 19.000 -0.972 0.000 0.881 224 A HN 0.748 nan 8.150 nan 0.000 0.494 225 Y N -0.380 119.823 120.300 -0.161 0.000 2.658 225 Y HA 0.297 4.847 4.550 -0.000 0.000 0.273 225 Y C 0.393 176.093 175.900 -0.333 0.000 0.992 225 Y CA -0.801 57.124 58.100 -0.292 0.000 1.105 225 Y CB -0.081 38.384 38.460 0.008 0.000 1.188 225 Y HN 0.298 nan 8.280 nan 0.000 0.616 226 Q N 1.455 121.136 119.800 -0.198 0.000 2.257 226 Q HA 0.328 4.668 4.340 -0.000 0.000 0.273 226 Q C 1.010 176.879 176.000 -0.218 0.000 1.153 226 Q CA 1.377 57.101 55.803 -0.130 0.000 0.922 226 Q CB -0.032 28.658 28.738 -0.079 0.000 1.242 226 Q HN 0.904 nan 8.270 nan 0.000 0.409 227 G N 3.418 112.139 108.800 -0.133 0.000 2.205 227 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 227 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 227 G C 0.258 175.212 174.900 0.090 0.000 1.004 227 G CA -0.250 44.779 45.100 -0.117 0.000 0.670 227 G HN 0.691 nan 8.290 nan 0.000 0.496 228 F N 1.250 121.194 119.950 -0.011 0.000 2.765 228 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 228 F C 2.225 178.029 175.800 0.007 0.000 1.111 228 F CA 0.163 58.155 58.000 -0.014 0.000 1.359 228 F CB 0.583 39.593 39.000 0.017 0.000 1.097 228 F HN 0.318 nan 8.300 nan 0.000 0.577 229 G N 0.204 109.127 108.800 0.205 0.000 2.593 229 G HA2 0.206 4.166 3.960 -0.000 0.000 0.212 229 G HA3 0.206 4.166 3.960 -0.000 0.000 0.212 229 G C 1.459 176.420 174.900 0.102 0.000 1.934 229 G CA 0.723 45.913 45.100 0.151 0.000 0.861 229 G HN 0.186 nan 8.290 nan 0.000 0.629 230 A N -1.309 121.564 122.820 0.088 0.000 1.997 230 A HA 0.612 4.932 4.320 -0.000 0.000 0.212 230 A C 1.138 178.744 177.584 0.037 0.000 1.178 230 A CA 1.571 53.642 52.037 0.057 0.000 0.698 230 A CB -0.102 18.932 19.000 0.057 0.000 0.842 230 A HN 1.896 nan 8.150 nan 0.000 0.458 234 E N 0.544 120.751 120.200 0.012 0.000 2.170 234 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 234 E C 1.260 177.894 176.600 0.056 0.000 0.981 234 E CA 1.336 57.757 56.400 0.035 0.000 0.830 234 E CB 0.093 29.819 29.700 0.044 0.000 0.775 234 E HN 0.571 nan 8.360 nan 0.000 0.470 235 E N 1.436 121.671 120.200 0.058 0.000 2.072 235 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 235 E C 1.571 178.239 176.600 0.113 0.000 0.985 235 E CA 1.064 57.518 56.400 0.090 0.000 0.801 235 E CB -0.124 29.614 29.700 0.064 0.000 0.750 235 E HN 0.139 nan 8.360 nan 0.000 0.452 236 D N -0.088 120.359 120.400 0.078 0.000 2.309 236 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 236 D C 1.206 177.531 176.300 0.042 0.000 0.968 236 D CA 1.108 55.158 54.000 0.084 0.000 0.882 236 D CB -0.094 40.743 40.800 0.062 0.000 0.918 236 D HN 0.209 nan 8.370 nan 0.000 0.503 237 A N -0.542 122.281 122.820 0.005 0.000 2.275 237 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 237 A C 1.639 179.153 177.584 -0.115 0.000 1.201 237 A CA -0.231 51.752 52.037 -0.090 0.000 0.843 237 A CB -0.533 18.396 19.000 -0.119 0.000 0.873 237 A HN 0.208 nan 8.150 nan 0.000 0.492 238 Y N 1.105 121.349 120.300 -0.094 0.000 2.040 238 Y HA -0.344 4.206 4.550 -0.000 0.000 0.275 238 Y C 2.520 178.307 175.900 -0.188 0.000 1.171 238 Y CA 2.112 60.162 58.100 -0.084 0.000 1.123 238 Y CB -0.628 37.823 38.460 -0.015 0.000 0.963 238 Y HN 0.336 nan 8.280 nan 0.000 0.493 239 A N 0.174 122.722 122.820 -0.452 0.000 1.948 239 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 239 A C 2.329 179.560 177.584 -0.588 0.000 1.177 239 A CA 2.124 53.684 52.037 -0.794 0.000 0.636 239 A CB -1.223 16.868 19.000 -1.515 0.000 0.815 239 A HN 0.645 nan 8.150 nan 0.000 0.449 240 I N -0.433 119.859 120.570 -0.463 0.000 2.202 240 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 240 I C 2.602 178.533 176.117 -0.310 0.000 1.091 240 I CA 1.350 62.421 61.300 -0.382 0.000 1.368 240 I CB -0.304 37.426 38.000 -0.450 0.000 1.058 240 I HN 0.320 nan 8.210 nan 0.000 0.410 241 R N 1.255 121.572 120.500 -0.306 0.000 2.148 241 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 241 R C 2.191 178.443 176.300 -0.079 0.000 1.088 241 R CA 1.312 57.347 56.100 -0.108 0.000 0.985 241 R CB -0.796 29.532 30.300 0.047 0.000 0.880 241 R HN 0.332 nan 8.270 nan 0.000 0.451 242 A N 1.819 124.408 122.820 -0.386 0.000 1.897 242 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 242 A C 2.293 179.798 177.584 -0.132 0.000 1.181 242 A CA 0.707 52.545 52.037 -0.332 0.000 0.620 242 A CB -0.361 18.261 19.000 -0.631 0.000 0.821 242 A HN 0.138 nan 8.150 nan 0.000 0.443 243 I N -0.129 120.348 120.570 -0.154 0.000 2.179 243 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 243 I C 2.998 179.097 176.117 -0.029 0.000 1.088 243 I CA 1.043 62.297 61.300 -0.076 0.000 1.357 243 I CB -0.293 37.645 38.000 -0.103 0.000 1.051 243 I HN 0.359 nan 8.210 nan 0.000 0.409 244 A N -0.172 122.636 122.820 -0.020 0.000 1.892 244 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 244 A C 2.452 180.095 177.584 0.099 0.000 1.188 244 A CA 2.433 54.465 52.037 -0.008 0.000 0.631 244 A CB -0.906 18.003 19.000 -0.151 0.000 0.822 244 A HN 0.386 nan 8.150 nan 0.000 0.447 245 S N -0.726 115.088 115.700 0.189 0.000 2.442 245 S HA 0.058 4.528 4.470 -0.000 0.000 0.236 245 S C 1.946 176.588 174.600 0.069 0.000 1.007 245 S CA 0.916 59.219 58.200 0.171 0.000 0.965 245 S CB -0.276 62.986 63.200 0.104 0.000 0.773 245 S HN 0.783 nan 8.310 nan 0.000 0.504 246 A N 0.208 123.053 122.820 0.042 0.000 2.208 246 A HA 0.473 4.793 4.320 -0.000 0.000 0.209 246 A C 1.548 179.143 177.584 0.019 0.000 1.161 246 A CA 0.756 52.810 52.037 0.028 0.000 0.782 246 A CB -0.654 18.361 19.000 0.025 0.000 0.816 246 A HN 0.855 nan 8.150 nan 0.000 0.477 247 G N -1.414 107.396 108.800 0.017 0.000 2.160 247 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.244 247 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.244 247 G C -0.132 174.764 174.900 -0.007 0.000 1.022 247 G CA 0.277 45.379 45.100 0.003 0.000 0.741 247 G HN 0.939 nan 8.290 nan 0.000 0.508 248 L N 1.389 122.606 121.223 -0.011 0.000 2.262 248 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 248 L C -1.881 174.971 176.870 -0.030 0.000 1.035 248 L CA -2.840 51.989 54.840 -0.018 0.000 0.820 248 L CB 0.729 42.779 42.059 -0.014 0.000 1.204 248 L HN -0.096 nan 8.230 nan 0.000 0.424 249 P HA 0.401 nan 4.420 nan 0.000 0.266 249 P C -1.092 176.174 177.300 -0.056 0.000 1.195 249 P CA 0.077 63.155 63.100 -0.037 0.000 0.768 249 P CB 0.825 32.513 31.700 -0.019 0.000 0.838 250 A N 2.109 124.887 122.820 -0.070 0.000 2.566 250 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 250 A C -2.060 175.428 177.584 -0.161 0.000 1.071 250 A CA -0.422 51.552 52.037 -0.106 0.000 0.658 250 A CB 0.569 19.523 19.000 -0.076 0.000 1.285 250 A HN 0.321 nan 8.150 nan 0.000 0.427 251 L N -0.363 120.684 121.223 -0.294 0.000 2.354 251 L HA 0.825 5.165 4.340 -0.000 0.000 0.264 251 L C -0.701 175.995 176.870 -0.290 0.000 1.008 251 L CA -0.753 53.820 54.840 -0.445 0.000 0.819 251 L CB 2.193 43.631 42.059 -1.034 0.000 1.339 251 L HN 0.523 nan 8.230 nan 0.000 0.420 252 V N 0.030 119.860 119.914 -0.141 0.000 2.524 252 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 252 V C -0.618 175.529 176.094 0.088 0.000 1.035 252 V CA -0.730 61.569 62.300 -0.002 0.000 0.867 252 V CB 1.793 33.559 31.823 -0.096 0.000 1.004 252 V HN 0.789 nan 8.190 nan 0.000 0.426 253 S N 4.063 119.885 115.700 0.203 0.000 2.442 253 S HA 0.652 5.122 4.470 -0.000 0.000 0.297 253 S C -0.429 174.145 174.600 -0.043 0.000 1.131 253 S CA -0.795 57.479 58.200 0.123 0.000 1.092 253 S CB 1.241 64.554 63.200 0.187 0.000 0.998 253 S HN 0.896 nan 8.310 nan 0.000 0.478 254 N N 0.998 119.615 118.700 -0.138 0.000 2.265 254 N HA 0.481 5.221 4.740 -0.000 0.000 0.300 254 N C -1.520 173.752 175.510 -0.397 0.000 1.148 254 N CA -0.639 52.237 53.050 -0.290 0.000 0.772 254 N CB 2.203 40.475 38.487 -0.358 0.000 1.434 254 N HN 0.532 nan 8.380 nan 0.000 0.481 255 S N 0.723 116.135 115.700 -0.481 0.000 2.513 255 S HA 0.573 5.043 4.470 -0.000 0.000 0.299 255 S C -0.778 173.530 174.600 -0.486 0.000 1.087 255 S CA -0.733 57.213 58.200 -0.422 0.000 1.012 255 S CB 0.397 63.403 63.200 -0.323 0.000 1.044 255 S HN 0.497 nan 8.310 nan 0.000 0.485 256 F N 2.283 122.204 119.950 -0.048 0.000 2.647 256 F HA 0.233 4.760 4.527 -0.000 0.000 0.300 256 F C 2.078 177.845 175.800 -0.056 0.000 1.106 256 F CA -0.414 57.609 58.000 0.038 0.000 1.313 256 F CB 0.552 39.569 39.000 0.029 0.000 1.007 256 F HN 0.503 nan 8.300 nan 0.000 0.536 257 S N 0.483 116.131 115.700 -0.086 0.000 2.355 257 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 257 S C 1.884 176.019 174.600 -0.776 0.000 1.031 257 S CA 1.419 59.413 58.200 -0.343 0.000 0.993 257 S CB -0.043 63.027 63.200 -0.217 0.000 0.859 257 S HN 0.276 nan 8.310 nan 0.000 0.453 258 K N 1.205 121.350 120.400 -0.426 0.000 2.323 258 K HA 0.282 4.602 4.320 -0.000 0.000 0.197 258 K C 1.782 178.359 176.600 -0.039 0.000 1.043 258 K CA 0.347 56.515 56.287 -0.198 0.000 0.997 258 K CB -0.041 32.538 32.500 0.133 0.000 0.807 258 K HN 0.549 nan 8.250 nan 0.000 0.497 259 I N -3.431 117.095 120.570 -0.075 0.000 3.645 259 I HA 0.185 4.355 4.170 -0.000 0.000 0.300 259 I C 0.578 176.731 176.117 0.059 0.000 1.260 259 I CA 0.686 61.950 61.300 -0.060 0.000 1.365 259 I CB 0.236 38.149 38.000 -0.144 0.000 1.077 259 I HN -0.123 nan 8.210 nan 0.000 0.439 260 F N 1.220 121.267 119.950 0.162 0.000 2.682 260 F HA 0.344 4.871 4.527 -0.000 0.000 0.308 260 F C 1.359 177.178 175.800 0.032 0.000 1.093 260 F CA -0.123 57.941 58.000 0.106 0.000 1.244 260 F CB 0.393 39.351 39.000 -0.070 0.000 1.052 260 F HN -0.035 nan 8.300 nan 0.000 0.573 261 S N 0.984 116.733 115.700 0.082 0.000 3.581 261 S HA -0.203 4.267 4.470 -0.000 0.000 0.354 261 S C 0.666 175.320 174.600 0.091 0.000 1.059 261 S CA 0.316 58.552 58.200 0.059 0.000 1.060 261 S CB -1.609 61.731 63.200 0.232 0.000 0.908 261 S HN 0.362 nan 8.310 nan 0.000 0.475 262 L N 0.117 121.331 121.223 -0.015 0.000 2.928 262 L HA 0.221 4.561 4.340 -0.000 0.000 0.246 262 L C 1.433 178.343 176.870 0.066 0.000 1.239 262 L CA -0.344 54.536 54.840 0.066 0.000 1.035 262 L CB -0.185 41.902 42.059 0.047 0.000 1.360 262 L HN 0.419 nan 8.230 nan 0.000 0.529 263 Y N 0.735 121.108 120.300 0.121 0.000 2.038 263 Y HA -0.362 4.188 4.550 -0.000 0.000 0.266 263 Y C 2.427 178.375 175.900 0.081 0.000 1.220 263 Y CA 1.854 60.010 58.100 0.094 0.000 1.107 263 Y CB -1.004 37.509 38.460 0.088 0.000 0.932 263 Y HN 0.308 nan 8.280 nan 0.000 0.500 264 G N -0.988 107.975 108.800 0.271 0.000 2.920 264 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.208 264 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.208 264 G C 1.179 176.156 174.900 0.128 0.000 1.159 264 G CA 0.346 45.548 45.100 0.170 0.000 0.784 264 G HN 0.254 nan 8.290 nan 0.000 0.535 265 E N 0.482 120.763 120.200 0.135 0.000 2.474 265 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 265 E C 0.432 177.064 176.600 0.053 0.000 1.039 265 E CA -0.242 56.230 56.400 0.119 0.000 0.881 265 E CB 0.229 30.039 29.700 0.183 0.000 0.970 265 E HN 0.121 nan 8.360 nan 0.000 0.486 266 R N -0.150 120.379 120.500 0.048 0.000 3.084 266 R HA -0.112 4.228 4.340 -0.000 0.000 0.258 266 R C -0.305 175.984 176.300 -0.018 0.000 0.914 266 R CA 0.480 56.586 56.100 0.011 0.000 0.646 266 R CB -3.209 27.079 30.300 -0.020 0.000 1.330 266 R HN 0.058 nan 8.270 nan 0.000 0.465 267 V N -1.689 118.233 119.914 0.014 0.000 2.407 267 V HA 0.999 5.119 4.120 -0.000 0.000 0.291 267 V C 0.791 176.966 176.094 0.135 0.000 1.018 267 V CA -0.005 62.321 62.300 0.044 0.000 0.842 267 V CB 2.277 34.127 31.823 0.044 0.000 0.996 267 V HN 0.577 nan 8.190 nan 0.000 0.426 268 G N 2.340 111.209 108.800 0.115 0.000 2.870 268 G HA2 0.907 4.867 3.960 -0.000 0.000 0.299 268 G HA3 0.907 4.867 3.960 -0.000 0.000 0.299 268 G C -0.527 174.451 174.900 0.129 0.000 1.324 268 G CA -0.416 44.693 45.100 0.015 0.000 0.808 268 G HN 1.356 nan 8.290 nan 0.000 0.535 269 G N -1.296 107.507 108.800 0.005 0.000 2.733 269 G HA2 0.624 4.584 3.960 -0.000 0.000 0.297 269 G HA3 0.624 4.584 3.960 -0.000 0.000 0.297 269 G C -2.084 172.840 174.900 0.040 0.000 1.422 269 G CA -0.533 44.615 45.100 0.079 0.000 0.942 269 G HN 0.946 nan 8.290 nan 0.000 0.510 270 L N 1.132 122.396 121.223 0.069 0.000 2.313 270 L HA 0.837 5.177 4.340 -0.000 0.000 0.283 270 L C -0.295 176.584 176.870 0.015 0.000 1.013 270 L CA -0.361 54.513 54.840 0.055 0.000 0.816 270 L CB 2.014 44.119 42.059 0.076 0.000 1.236 270 L HN 0.394 nan 8.230 nan 0.000 0.419 271 S N 3.862 119.561 115.700 -0.001 0.000 2.672 271 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 271 S C -1.057 173.523 174.600 -0.033 0.000 1.145 271 S CA -0.619 57.588 58.200 0.011 0.000 1.013 271 S CB 1.774 65.051 63.200 0.128 0.000 1.017 271 S HN 0.374 nan 8.310 nan 0.000 0.487 272 V N 4.239 124.104 119.914 -0.081 0.000 2.417 272 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 272 V C -0.257 175.779 176.094 -0.097 0.000 1.024 272 V CA -0.617 61.618 62.300 -0.109 0.000 0.861 272 V CB 1.390 33.122 31.823 -0.153 0.000 0.985 272 V HN 0.880 nan 8.190 nan 0.000 0.436 273 M N 4.575 124.128 119.600 -0.078 0.000 2.084 273 M HA 0.412 4.892 4.480 -0.000 0.000 0.351 273 M C -0.560 175.689 176.300 -0.086 0.000 1.240 273 M CA 0.070 55.306 55.300 -0.107 0.000 1.083 273 M CB 0.679 33.237 32.600 -0.071 0.000 1.593 273 M HN 0.638 nan 8.290 nan 0.000 0.463 274 C N 1.834 121.075 119.300 -0.098 0.000 2.564 274 C HA 0.345 4.805 4.460 -0.000 0.000 0.381 274 C C 1.713 176.669 174.990 -0.056 0.000 1.297 274 C CA -0.662 58.319 59.018 -0.061 0.000 1.846 274 C CB 1.301 29.006 27.740 -0.058 0.000 2.198 274 C HN 0.838 nan 8.230 nan 0.000 0.507 275 E N 0.915 121.094 120.200 -0.034 0.000 2.152 275 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 275 E C -0.161 176.418 176.600 -0.035 0.000 0.983 275 E CA 1.414 57.798 56.400 -0.027 0.000 0.818 275 E CB -0.052 29.641 29.700 -0.011 0.000 0.758 275 E HN 0.863 nan 8.360 nan 0.000 0.467 276 D N -3.540 116.835 120.400 -0.041 0.000 2.725 276 D HA 0.374 5.014 4.640 -0.000 0.000 0.292 276 D C 0.170 176.440 176.300 -0.049 0.000 1.288 276 D CA -0.158 53.817 54.000 -0.042 0.000 0.784 276 D CB 0.214 40.997 40.800 -0.029 0.000 1.308 276 D HN -0.095 nan 8.370 nan 0.000 0.429 277 A N -0.232 122.560 122.820 -0.046 0.000 1.948 277 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 277 A C 1.807 179.365 177.584 -0.043 0.000 1.177 277 A CA 1.964 53.971 52.037 -0.049 0.000 0.636 277 A CB -0.804 18.172 19.000 -0.039 0.000 0.815 277 A HN 0.620 nan 8.150 nan 0.000 0.449 278 E N -0.002 120.177 120.200 -0.034 0.000 2.107 278 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 278 E C 2.210 178.790 176.600 -0.033 0.000 0.982 278 E CA 1.096 57.478 56.400 -0.029 0.000 0.809 278 E CB -0.252 29.435 29.700 -0.022 0.000 0.756 278 E HN 0.496 nan 8.360 nan 0.000 0.459 279 A N 1.177 123.976 122.820 -0.036 0.000 1.898 279 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 279 A C 2.412 179.966 177.584 -0.051 0.000 1.181 279 A CA 1.754 53.770 52.037 -0.036 0.000 0.620 279 A CB -0.603 18.380 19.000 -0.028 0.000 0.819 279 A HN 0.311 nan 8.150 nan 0.000 0.442 280 A N -0.404 122.378 122.820 -0.063 0.000 1.972 280 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 280 A C 2.317 179.855 177.584 -0.077 0.000 1.169 280 A CA 1.888 53.875 52.037 -0.083 0.000 0.635 280 A CB -1.220 17.720 19.000 -0.099 0.000 0.810 280 A HN 0.686 nan 8.150 nan 0.000 0.446 281 G N -0.595 108.170 108.800 -0.058 0.000 2.402 281 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 281 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 281 G C 1.788 176.661 174.900 -0.046 0.000 1.162 281 G CA 0.776 45.848 45.100 -0.047 0.000 0.777 281 G HN 0.562 nan 8.290 nan 0.000 0.539 282 R N -0.300 120.174 120.500 -0.044 0.000 2.073 282 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 282 R C 2.662 178.930 176.300 -0.052 0.000 1.120 282 R CA 0.956 57.033 56.100 -0.039 0.000 0.967 282 R CB -0.593 29.684 30.300 -0.038 0.000 0.862 282 R HN 0.267 nan 8.270 nan 0.000 0.436 283 V N 1.665 121.534 119.914 -0.076 0.000 2.261 283 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 283 V C 2.271 178.250 176.094 -0.192 0.000 1.047 283 V CA 1.594 63.815 62.300 -0.133 0.000 1.015 283 V CB -0.474 31.265 31.823 -0.140 0.000 0.642 283 V HN 0.237 nan 8.190 nan 0.000 0.446 284 L N 1.302 122.438 121.223 -0.145 0.000 2.089 284 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 284 L C 2.245 179.059 176.870 -0.092 0.000 1.079 284 L CA 2.571 57.336 54.840 -0.125 0.000 0.758 284 L CB -1.234 40.774 42.059 -0.086 0.000 0.891 284 L HN 0.294 nan 8.230 nan 0.000 0.433 285 G N -1.809 106.954 108.800 -0.061 0.000 2.408 285 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 285 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 285 G C 1.395 176.290 174.900 -0.010 0.000 1.150 285 G CA 0.428 45.510 45.100 -0.029 0.000 0.776 285 G HN 0.448 nan 8.290 nan 0.000 0.542 286 Q N 0.017 119.821 119.800 0.005 0.000 2.230 286 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 286 Q C 2.695 178.729 176.000 0.057 0.000 0.963 286 Q CA 0.482 56.350 55.803 0.108 0.000 0.866 286 Q CB -0.195 28.720 28.738 0.295 0.000 0.931 286 Q HN 0.499 nan 8.270 nan 0.000 0.452 287 L N 0.189 121.342 121.223 -0.116 0.000 2.109 287 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 287 L C 2.293 179.126 176.870 -0.062 0.000 1.086 287 L CA 1.020 55.777 54.840 -0.138 0.000 0.760 287 L CB -0.324 41.596 42.059 -0.231 0.000 0.910 287 L HN 0.123 nan 8.230 nan 0.000 0.437 288 K N 0.378 120.743 120.400 -0.059 0.000 2.063 288 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 288 K C 2.195 178.761 176.600 -0.058 0.000 1.048 288 K CA 1.548 57.799 56.287 -0.059 0.000 0.928 288 K CB -0.283 32.189 32.500 -0.047 0.000 0.713 288 K HN 0.295 nan 8.250 nan 0.000 0.442 289 A N 0.492 123.302 122.820 -0.016 0.000 1.968 289 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 289 A C 2.117 179.697 177.584 -0.007 0.000 1.169 289 A CA 1.746 53.782 52.037 -0.002 0.000 0.638 289 A CB -0.652 18.375 19.000 0.046 0.000 0.812 289 A HN 0.239 nan 8.150 nan 0.000 0.446 290 T N -0.423 114.142 114.554 0.019 0.000 2.770 290 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 290 T C 1.887 176.544 174.700 -0.071 0.000 1.039 290 T CA 1.497 63.615 62.100 0.029 0.000 1.142 290 T CB -0.396 68.539 68.868 0.112 0.000 0.868 290 T HN 0.132 nan 8.240 nan 0.000 0.435 291 V N 1.572 121.398 119.914 -0.146 0.000 2.392 291 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 291 V C 2.609 178.461 176.094 -0.404 0.000 1.059 291 V CA 1.746 63.812 62.300 -0.391 0.000 1.051 291 V CB -0.626 30.972 31.823 -0.375 0.000 0.658 291 V HN 0.353 nan 8.190 nan 0.000 0.455 292 R N 0.201 120.566 120.500 -0.226 0.000 2.105 292 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 292 R C 2.237 178.456 176.300 -0.136 0.000 1.135 292 R CA 1.546 57.542 56.100 -0.173 0.000 0.967 292 R CB -0.137 30.098 30.300 -0.110 0.000 0.861 292 R HN 0.445 nan 8.270 nan 0.000 0.442 293 R N -0.471 119.967 120.500 -0.104 0.000 2.319 293 R HA 0.042 4.382 4.340 -0.000 0.000 0.204 293 R C 0.961 177.231 176.300 -0.051 0.000 0.954 293 R CA 0.205 56.269 56.100 -0.061 0.000 1.066 293 R CB 0.065 30.345 30.300 -0.033 0.000 0.991 293 R HN 0.257 nan 8.270 nan 0.000 0.486 294 N N -0.177 118.466 118.700 -0.095 0.000 3.326 294 N HA -0.043 4.697 4.740 -0.000 0.000 0.234 294 N C 0.457 176.000 175.510 0.054 0.000 1.050 294 N CA 0.614 53.655 53.050 -0.015 0.000 1.141 294 N CB 0.326 38.829 38.487 0.026 0.000 1.551 294 N HN 0.152 nan 8.380 nan 0.000 0.630 295 Y N -1.176 119.121 120.300 -0.005 0.000 2.672 295 Y HA 0.607 5.157 4.550 -0.000 0.000 0.252 295 Y C 0.913 176.802 175.900 -0.017 0.000 1.132 295 Y CA 0.160 58.257 58.100 -0.004 0.000 1.228 295 Y CB 0.269 38.731 38.460 0.004 0.000 1.310 295 Y HN -0.011 nan 8.280 nan 0.000 0.549 296 S N 0.311 115.849 115.700 -0.270 0.000 1.552 296 S HA -0.279 4.191 4.470 -0.000 0.000 0.237 296 S C 0.453 174.939 174.600 -0.190 0.000 0.756 296 S CA 1.863 59.935 58.200 -0.214 0.000 1.349 296 S CB -1.717 61.395 63.200 -0.148 0.000 1.675 296 S HN 1.062 nan 8.310 nan 0.000 0.517 297 S N 1.287 116.991 115.700 0.008 0.000 2.565 297 S HA 0.753 5.223 4.470 -0.000 0.000 0.269 297 S C -3.478 171.329 174.600 0.344 0.000 1.153 297 S CA -1.257 57.012 58.200 0.115 0.000 0.835 297 S CB 2.635 65.858 63.200 0.039 0.000 1.122 297 S HN 0.286 nan 8.310 nan 0.000 0.462 298 P HA 0.599 nan 4.420 nan 0.000 0.281 298 P C -2.828 174.508 177.300 0.060 0.000 1.281 298 P CA -1.755 61.434 63.100 0.147 0.000 0.811 298 P CB -0.402 31.342 31.700 0.073 0.000 1.154 299 P HA 0.208 nan 4.420 nan 0.000 0.284 299 P C 0.138 177.424 177.300 -0.022 0.000 1.258 299 P CA -0.292 62.813 63.100 0.008 0.000 0.824 299 P CB 1.104 32.806 31.700 0.003 0.000 1.038 300 N N 1.341 120.047 118.700 0.010 0.000 2.251 300 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 300 N C 1.555 177.050 175.510 -0.026 0.000 1.019 300 N CA 0.692 53.731 53.050 -0.018 0.000 0.862 300 N CB -0.745 37.748 38.487 0.010 0.000 0.992 300 N HN 0.364 nan 8.380 nan 0.000 0.429 301 F N 0.550 120.439 119.950 -0.102 0.000 2.065 301 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 301 F C 2.108 177.832 175.800 -0.126 0.000 1.112 301 F CA 2.060 59.998 58.000 -0.104 0.000 1.212 301 F CB -0.646 38.308 39.000 -0.077 0.000 0.975 301 F HN 0.123 nan 8.300 nan 0.000 0.476 302 G N -0.882 107.816 108.800 -0.170 0.000 2.403 302 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 302 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 302 G C 1.675 176.348 174.900 -0.378 0.000 1.154 302 G CA 0.584 45.503 45.100 -0.301 0.000 0.784 302 G HN 0.604 nan 8.290 nan 0.000 0.538 303 A N -0.055 122.544 122.820 -0.369 0.000 1.968 303 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 303 A C 2.278 179.702 177.584 -0.267 0.000 1.169 303 A CA 1.984 53.748 52.037 -0.456 0.000 0.638 303 A CB -0.307 18.259 19.000 -0.724 0.000 0.812 303 A HN 0.343 nan 8.150 nan 0.000 0.446 304 Q N -0.064 119.566 119.800 -0.284 0.000 2.084 304 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 304 Q C 1.986 177.796 176.000 -0.318 0.000 0.978 304 Q CA 1.976 57.631 55.803 -0.247 0.000 0.844 304 Q CB -0.547 28.051 28.738 -0.233 0.000 0.898 304 Q HN 0.402 nan 8.270 nan 0.000 0.426 305 V N -0.959 118.671 119.914 -0.473 0.000 2.244 305 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 305 V C 2.239 178.041 176.094 -0.486 0.000 1.042 305 V CA 1.609 63.617 62.300 -0.487 0.000 1.006 305 V CB -0.810 30.650 31.823 -0.606 0.000 0.641 305 V HN 0.187 nan 8.190 nan 0.000 0.446 306 V N 0.538 120.066 119.914 -0.643 0.000 2.252 306 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 306 V C 2.767 178.497 176.094 -0.606 0.000 1.056 306 V CA 2.382 64.095 62.300 -0.978 0.000 1.022 306 V CB -1.332 29.777 31.823 -1.190 0.000 0.641 306 V HN 0.578 nan 8.190 nan 0.000 0.445 307 A N -0.084 122.545 122.820 -0.318 0.000 1.883 307 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 307 A C 2.436 179.901 177.584 -0.198 0.000 1.186 307 A CA 2.421 54.332 52.037 -0.211 0.000 0.624 307 A CB -0.935 18.022 19.000 -0.071 0.000 0.822 307 A HN 0.651 nan 8.150 nan 0.000 0.444 308 A N -0.794 121.908 122.820 -0.196 0.000 1.978 308 A HA -0.005 4.316 4.320 -0.000 0.000 0.220 308 A C 2.228 179.727 177.584 -0.143 0.000 1.170 308 A CA 1.889 53.836 52.037 -0.150 0.000 0.636 308 A CB -0.790 18.124 19.000 -0.143 0.000 0.810 308 A HN 0.406 nan 8.150 nan 0.000 0.448 309 V N -0.190 119.604 119.914 -0.199 0.000 2.323 309 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 309 V C 2.476 178.487 176.094 -0.138 0.000 1.041 309 V CA 1.720 63.933 62.300 -0.145 0.000 1.025 309 V CB -0.607 31.129 31.823 -0.144 0.000 0.656 309 V HN 0.565 nan 8.190 nan 0.000 0.451 310 L N 0.296 121.385 121.223 -0.222 0.000 2.217 310 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 310 L C 1.752 178.567 176.870 -0.092 0.000 1.107 310 L CA 1.058 55.794 54.840 -0.175 0.000 0.783 310 L CB -0.432 41.468 42.059 -0.265 0.000 0.919 310 L HN 0.422 nan 8.230 nan 0.000 0.442 311 N N -0.805 117.839 118.700 -0.094 0.000 2.270 311 N HA 0.002 4.742 4.740 -0.000 0.000 0.198 311 N C -0.111 175.376 175.510 -0.037 0.000 1.117 311 N CA 0.300 53.316 53.050 -0.057 0.000 0.845 311 N CB 0.470 38.920 38.487 -0.061 0.000 0.980 311 N HN 0.237 nan 8.380 nan 0.000 0.486 312 D N 0.615 120.995 120.400 -0.034 0.000 2.425 312 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 312 D C 0.681 176.983 176.300 0.004 0.000 1.080 312 D CA -0.267 53.724 54.000 -0.016 0.000 0.836 312 D CB 2.255 43.043 40.800 -0.020 0.000 1.125 312 D HN -0.154 nan 8.370 nan 0.000 0.525 313 E N 3.133 123.339 120.200 0.010 0.000 2.110 313 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 313 E C 1.623 178.242 176.600 0.033 0.000 0.988 313 E CA 1.771 58.184 56.400 0.022 0.000 0.804 313 E CB 0.110 29.821 29.700 0.017 0.000 0.745 313 E HN 0.553 nan 8.360 nan 0.000 0.458 314 A N 0.076 122.912 122.820 0.027 0.000 1.874 314 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 314 A C 2.231 179.843 177.584 0.046 0.000 1.189 314 A CA 1.052 53.108 52.037 0.032 0.000 0.615 314 A CB -0.707 18.307 19.000 0.023 0.000 0.830 314 A HN 0.287 nan 8.150 nan 0.000 0.443 315 L N -0.032 121.216 121.223 0.042 0.000 2.013 315 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 315 L C 2.626 179.563 176.870 0.112 0.000 1.073 315 L CA 2.226 57.103 54.840 0.061 0.000 0.753 315 L CB -0.534 41.544 42.059 0.031 0.000 0.890 315 L HN 0.546 nan 8.230 nan 0.000 0.432 316 K N 0.460 120.921 120.400 0.101 0.000 2.020 316 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 316 K C 2.147 178.874 176.600 0.213 0.000 1.050 316 K CA 1.771 58.164 56.287 0.177 0.000 0.929 316 K CB -0.270 32.299 32.500 0.115 0.000 0.714 316 K HN 0.249 nan 8.250 nan 0.000 0.443 317 A N 0.761 123.652 122.820 0.117 0.000 1.873 317 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 317 A C 2.302 179.924 177.584 0.063 0.000 1.193 317 A CA 2.482 54.564 52.037 0.074 0.000 0.629 317 A CB -1.297 17.730 19.000 0.045 0.000 0.826 317 A HN 0.586 nan 8.150 nan 0.000 0.447 318 S N -1.822 113.924 115.700 0.077 0.000 2.370 318 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 318 S C 1.735 176.380 174.600 0.075 0.000 1.033 318 S CA 1.883 60.120 58.200 0.063 0.000 1.011 318 S CB -0.571 62.671 63.200 0.071 0.000 0.852 318 S HN 0.770 nan 8.310 nan 0.000 0.457 319 W N 1.667 122.928 121.300 -0.065 0.000 2.381 319 W HA 0.056 4.716 4.660 -0.000 0.000 0.301 319 W C 1.783 178.214 176.519 -0.147 0.000 1.205 319 W CA 1.211 58.478 57.345 -0.131 0.000 1.285 319 W CB -0.579 28.780 29.460 -0.169 0.000 1.133 319 W HN 0.302 nan 8.180 nan 0.000 0.521 320 L N 1.039 122.110 121.223 -0.252 0.000 2.042 320 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 320 L C 2.823 179.472 176.870 -0.367 0.000 1.076 320 L CA 1.806 56.356 54.840 -0.484 0.000 0.749 320 L CB -0.965 40.984 42.059 -0.184 0.000 0.893 320 L HN -0.050 nan 8.230 nan 0.000 0.432 321 K N 0.083 120.364 120.400 -0.198 0.000 2.057 321 K HA -0.236 4.083 4.320 -0.000 0.000 0.207 321 K C 2.058 178.560 176.600 -0.163 0.000 1.049 321 K CA 1.643 57.849 56.287 -0.136 0.000 0.931 321 K CB 0.003 32.464 32.500 -0.066 0.000 0.714 321 K HN 0.324 nan 8.250 nan 0.000 0.440 322 E N 0.011 120.097 120.200 -0.190 0.000 2.106 322 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 322 E C 1.845 178.297 176.600 -0.248 0.000 0.984 322 E CA 0.682 56.979 56.400 -0.171 0.000 0.806 322 E CB 0.257 29.892 29.700 -0.109 0.000 0.750 322 E HN 0.040 nan 8.360 nan 0.000 0.458 323 V N 1.460 121.117 119.914 -0.427 0.000 2.490 323 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 323 V C 2.275 178.246 176.094 -0.204 0.000 1.061 323 V CA 1.523 63.589 62.300 -0.391 0.000 1.064 323 V CB -0.357 31.022 31.823 -0.740 0.000 0.670 323 V HN 0.248 nan 8.190 nan 0.000 0.461 324 E N 0.202 120.276 120.200 -0.209 0.000 2.072 324 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 324 E C 2.252 178.797 176.600 -0.092 0.000 0.982 324 E CA 1.127 57.453 56.400 -0.123 0.000 0.803 324 E CB -0.059 29.574 29.700 -0.111 0.000 0.755 324 E HN 0.725 nan 8.360 nan 0.000 0.453 325 E N 0.278 120.420 120.200 -0.097 0.000 2.058 325 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 325 E C 2.209 178.768 176.600 -0.069 0.000 0.997 325 E CA 1.436 57.799 56.400 -0.063 0.000 0.801 325 E CB -0.224 29.450 29.700 -0.044 0.000 0.746 325 E HN 0.210 nan 8.360 nan 0.000 0.450 326 M N 0.297 119.806 119.600 -0.151 0.000 2.065 326 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 326 M C 2.521 178.678 176.300 -0.237 0.000 1.069 326 M CA 1.575 56.685 55.300 -0.317 0.000 1.110 326 M CB -0.274 31.856 32.600 -0.782 0.000 1.328 326 M HN -0.010 nan 8.290 nan 0.000 0.405 327 R N 0.202 120.611 120.500 -0.151 0.000 2.081 327 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 327 R C 2.273 178.540 176.300 -0.056 0.000 1.131 327 R CA 2.209 58.262 56.100 -0.078 0.000 0.960 327 R CB -0.461 29.861 30.300 0.037 0.000 0.856 327 R HN 0.574 nan 8.270 nan 0.000 0.436 328 T N -1.691 112.838 114.554 -0.042 0.000 2.821 328 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 328 T C 2.022 176.709 174.700 -0.022 0.000 1.046 328 T CA 1.011 63.094 62.100 -0.028 0.000 1.139 328 T CB -0.338 68.515 68.868 -0.024 0.000 0.871 328 T HN 0.271 nan 8.240 nan 0.000 0.454 329 R N 0.440 120.935 120.500 -0.008 0.000 2.096 329 R HA 0.078 4.418 4.340 -0.000 0.000 0.235 329 R C 2.466 178.760 176.300 -0.011 0.000 1.127 329 R CA 1.377 57.484 56.100 0.012 0.000 0.968 329 R CB -0.423 29.923 30.300 0.076 0.000 0.861 329 R HN 0.493 nan 8.270 nan 0.000 0.440 330 I N 0.594 121.152 120.570 -0.020 0.000 2.315 330 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 330 I C 2.141 178.226 176.117 -0.054 0.000 1.117 330 I CA 0.951 62.217 61.300 -0.057 0.000 1.404 330 I CB -0.095 37.842 38.000 -0.105 0.000 1.071 330 I HN 0.210 nan 8.210 nan 0.000 0.419 331 L N 0.385 121.583 121.223 -0.041 0.000 2.046 331 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 331 L C 2.846 179.695 176.870 -0.035 0.000 1.077 331 L CA 1.368 56.190 54.840 -0.031 0.000 0.747 331 L CB -0.702 41.345 42.059 -0.020 0.000 0.896 331 L HN 0.252 nan 8.230 nan 0.000 0.432 332 A N -0.394 122.405 122.820 -0.034 0.000 1.902 332 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 332 A C 2.276 179.829 177.584 -0.051 0.000 1.181 332 A CA 1.477 53.492 52.037 -0.037 0.000 0.623 332 A CB -0.344 18.638 19.000 -0.030 0.000 0.818 332 A HN 0.265 nan 8.150 nan 0.000 0.443 333 M N -0.237 119.327 119.600 -0.061 0.000 2.159 333 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 333 M C 2.139 178.382 176.300 -0.094 0.000 1.063 333 M CA 1.490 56.741 55.300 -0.082 0.000 1.110 333 M CB -1.287 31.258 32.600 -0.092 0.000 1.374 333 M HN 0.445 nan 8.290 nan 0.000 0.411 334 R N -0.333 120.119 120.500 -0.079 0.000 2.073 334 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 334 R C 2.315 178.567 176.300 -0.080 0.000 1.134 334 R CA 1.022 57.073 56.100 -0.082 0.000 0.952 334 R CB -0.447 29.820 30.300 -0.055 0.000 0.850 334 R HN 0.435 nan 8.270 nan 0.000 0.433 335 Q N 0.784 120.549 119.800 -0.058 0.000 2.045 335 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 335 Q C 2.078 178.043 176.000 -0.058 0.000 0.991 335 Q CA 1.390 57.165 55.803 -0.047 0.000 0.851 335 Q CB -0.190 28.527 28.738 -0.034 0.000 0.911 335 Q HN 0.341 nan 8.270 nan 0.000 0.418 336 E N 0.630 120.790 120.200 -0.067 0.000 2.033 336 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 336 E C 2.182 178.717 176.600 -0.107 0.000 1.011 336 E CA 0.702 57.055 56.400 -0.077 0.000 0.815 336 E CB -0.468 29.185 29.700 -0.079 0.000 0.755 336 E HN 0.180 nan 8.360 nan 0.000 0.451 337 L N 0.738 121.873 121.223 -0.146 0.000 1.997 337 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 337 L C 2.515 179.266 176.870 -0.198 0.000 1.074 337 L CA 1.527 56.236 54.840 -0.219 0.000 0.763 337 L CB -0.696 41.195 42.059 -0.280 0.000 0.890 337 L HN -0.044 nan 8.230 nan 0.000 0.434 338 V N -0.204 119.621 119.914 -0.148 0.000 2.287 338 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 338 V C 2.670 178.751 176.094 -0.021 0.000 1.053 338 V CA 2.255 64.506 62.300 -0.083 0.000 1.027 338 V CB -0.733 31.066 31.823 -0.039 0.000 0.646 338 V HN 0.529 nan 8.190 nan 0.000 0.447 339 K N -0.376 120.006 120.400 -0.031 0.000 2.113 339 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 339 K C 1.976 178.569 176.600 -0.011 0.000 1.047 339 K CA 1.827 58.106 56.287 -0.013 0.000 0.928 339 K CB -0.139 32.347 32.500 -0.023 0.000 0.716 339 K HN 0.395 nan 8.250 nan 0.000 0.446 340 V N 1.427 121.315 119.914 -0.043 0.000 2.273 340 V HA -0.208 3.912 4.120 -0.000 0.000 0.242 340 V C 2.382 178.463 176.094 -0.023 0.000 1.035 340 V CA 1.228 63.502 62.300 -0.044 0.000 1.013 340 V CB -0.395 31.380 31.823 -0.080 0.000 0.652 340 V HN 0.281 nan 8.190 nan 0.000 0.452 341 L N 0.068 121.250 121.223 -0.067 0.000 2.034 341 L HA -0.289 4.051 4.340 -0.000 0.000 0.217 341 L C 2.718 179.714 176.870 0.211 0.000 1.077 341 L CA 2.045 56.866 54.840 -0.031 0.000 0.769 341 L CB -0.711 41.155 42.059 -0.321 0.000 0.890 341 L HN 0.333 nan 8.230 nan 0.000 0.435 342 S N -0.976 114.847 115.700 0.204 0.000 2.356 342 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 342 S C 2.033 176.701 174.600 0.114 0.000 1.032 342 S CA 1.983 60.309 58.200 0.209 0.000 1.005 342 S CB -0.241 63.033 63.200 0.122 0.000 0.867 342 S HN 0.702 nan 8.310 nan 0.000 0.449 343 T N -1.291 113.305 114.554 0.070 0.000 3.023 343 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 343 T C 1.554 176.284 174.700 0.050 0.000 1.093 343 T CA 1.269 63.395 62.100 0.044 0.000 1.129 343 T CB -0.223 68.659 68.868 0.022 0.000 0.899 343 T HN 0.239 nan 8.240 nan 0.000 0.491 344 E N 1.242 121.483 120.200 0.068 0.000 2.158 344 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 344 E C 0.535 177.189 176.600 0.091 0.000 0.982 344 E CA 0.760 57.199 56.400 0.064 0.000 0.823 344 E CB -0.085 29.642 29.700 0.045 0.000 0.766 344 E HN 0.664 nan 8.360 nan 0.000 0.468 345 M N 0.039 119.726 119.600 0.145 0.000 1.956 345 M HA 0.288 4.768 4.480 -0.000 0.000 0.256 345 M C -2.241 174.103 176.300 0.073 0.000 0.869 345 M CA -1.563 53.812 55.300 0.125 0.000 0.886 345 M CB 2.153 34.870 32.600 0.194 0.000 1.739 345 M HN -0.207 nan 8.290 nan 0.000 0.381 346 P HA -0.171 nan 4.420 nan 0.000 0.225 346 P C 1.159 178.436 177.300 -0.039 0.000 1.148 346 P CA 1.070 64.171 63.100 0.001 0.000 0.779 346 P CB -0.006 31.697 31.700 0.006 0.000 0.780 347 E N 0.764 120.941 120.200 -0.038 0.000 2.015 347 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 347 E C 0.773 177.293 176.600 -0.133 0.000 0.991 347 E CA 0.897 57.261 56.400 -0.061 0.000 0.802 347 E CB -0.759 28.922 29.700 -0.032 0.000 0.759 347 E HN 0.196 nan 8.360 nan 0.000 0.447 348 R N 1.715 122.089 120.500 -0.209 0.000 2.641 348 R HA 0.156 4.496 4.340 -0.000 0.000 0.269 348 R C 0.594 176.484 176.300 -0.683 0.000 1.074 348 R CA -0.238 55.602 56.100 -0.433 0.000 1.133 348 R CB 0.117 30.119 30.300 -0.498 0.000 1.029 348 R HN 0.248 nan 8.270 nan 0.000 0.488 349 N N 1.830 120.177 118.700 -0.589 0.000 2.419 349 N HA 0.103 4.843 4.740 -0.000 0.000 0.277 349 N C -0.965 174.311 175.510 -0.391 0.000 1.006 349 N CA -0.168 52.646 53.050 -0.394 0.000 0.923 349 N CB 0.737 39.140 38.487 -0.140 0.000 1.140 349 N HN 0.335 nan 8.380 nan 0.000 0.488 350 F N 1.469 121.449 119.950 0.049 0.000 2.805 350 F HA 0.299 4.826 4.527 0.000 0.000 0.317 350 F C 1.051 176.782 175.800 -0.116 0.000 1.146 350 F CA -0.758 57.206 58.000 -0.059 0.000 1.265 350 F CB 0.449 39.378 39.000 -0.118 0.000 0.992 350 F HN 0.401 nan 8.300 nan 0.000 0.511 351 D N -0.330 120.151 120.400 0.135 0.000 2.218 351 D HA -0.224 4.416 4.640 -0.000 0.000 0.204 351 D C 2.184 178.553 176.300 0.115 0.000 0.976 351 D CA 1.305 55.360 54.000 0.093 0.000 0.853 351 D CB -0.386 40.462 40.800 0.080 0.000 0.939 351 D HN 0.516 nan 8.370 nan 0.000 0.481 352 Y N 0.228 120.611 120.300 0.137 0.000 2.256 352 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 352 Y C 1.892 177.879 175.900 0.145 0.000 1.155 352 Y CA 0.930 59.111 58.100 0.135 0.000 1.203 352 Y CB -0.858 37.697 38.460 0.159 0.000 0.980 352 Y HN -0.055 nan 8.280 nan 0.000 0.530 353 L N 0.102 121.148 121.223 -0.294 0.000 2.395 353 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 353 L C 2.054 178.891 176.870 -0.054 0.000 1.130 353 L CA 0.477 55.200 54.840 -0.195 0.000 0.826 353 L CB -0.251 41.597 42.059 -0.350 0.000 0.941 353 L HN 0.366 nan 8.230 nan 0.000 0.451 354 L N -0.776 120.434 121.223 -0.022 0.000 2.307 354 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 354 L C 2.004 178.897 176.870 0.038 0.000 1.099 354 L CA 0.381 55.225 54.840 0.007 0.000 0.816 354 L CB -0.352 41.711 42.059 0.008 0.000 0.952 354 L HN 0.298 nan 8.230 nan 0.000 0.455 355 N N -0.257 118.484 118.700 0.067 0.000 2.290 355 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 355 N C 0.674 176.243 175.510 0.100 0.000 1.016 355 N CA 0.486 53.582 53.050 0.076 0.000 0.871 355 N CB -0.010 38.528 38.487 0.085 0.000 0.987 355 N HN 0.394 nan 8.380 nan 0.000 0.431 356 Q N 0.701 120.584 119.800 0.137 0.000 2.373 356 Q HA 0.267 4.607 4.340 -0.000 0.000 0.255 356 Q C -0.123 175.958 176.000 0.135 0.000 0.980 356 Q CA 0.425 56.332 55.803 0.173 0.000 0.882 356 Q CB 0.955 29.837 28.738 0.240 0.000 1.249 356 Q HN 0.112 nan 8.270 nan 0.000 0.438 357 R N 0.178 120.771 120.500 0.156 0.000 2.795 357 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 357 R C -0.243 176.122 176.300 0.108 0.000 0.981 357 R CA -0.263 55.911 56.100 0.124 0.000 0.917 357 R CB 1.961 32.347 30.300 0.142 0.000 1.202 357 R HN 0.898 nan 8.270 nan 0.000 0.469 358 G N 0.857 109.689 108.800 0.053 0.000 2.545 358 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 358 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 358 G C 0.375 175.150 174.900 -0.207 0.000 1.314 358 G CA -0.132 44.954 45.100 -0.022 0.000 0.906 358 G HN 0.529 nan 8.290 nan 0.000 0.563 359 M N -0.071 119.210 119.600 -0.532 0.000 2.558 359 M HA 0.290 4.770 4.480 -0.000 0.000 0.255 359 M C 0.253 176.066 176.300 -0.811 0.000 1.113 359 M CA 0.985 55.814 55.300 -0.784 0.000 1.097 359 M CB -0.025 31.901 32.600 -1.124 0.000 1.426 359 M HN 0.257 nan 8.290 nan 0.000 0.488 360 F N -1.328 118.600 119.950 -0.036 0.000 2.556 360 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 360 F C 0.173 176.037 175.800 0.106 0.000 1.059 360 F CA -0.938 57.088 58.000 0.043 0.000 0.953 360 F CB 1.703 40.729 39.000 0.043 0.000 1.227 360 F HN -0.368 nan 8.300 nan 0.000 0.478 361 S N 0.370 116.299 115.700 0.382 0.000 2.572 361 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 361 S C -1.595 173.263 174.600 0.430 0.000 1.150 361 S CA -0.642 57.772 58.200 0.356 0.000 0.944 361 S CB 0.838 64.197 63.200 0.266 0.000 1.071 361 S HN 0.539 nan 8.310 nan 0.000 0.479 362 Y N 2.598 123.012 120.300 0.190 0.000 2.436 362 Y HA 0.075 4.625 4.550 -0.000 0.000 0.343 362 Y C 2.169 178.222 175.900 0.254 0.000 1.008 362 Y CA -0.075 58.072 58.100 0.079 0.000 1.241 362 Y CB 0.841 39.148 38.460 -0.256 0.000 1.153 362 Y HN 0.894 nan 8.280 nan 0.000 0.521 363 T N -0.532 114.150 114.554 0.213 0.000 2.896 363 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 363 T C 1.673 176.479 174.700 0.177 0.000 1.050 363 T CA 0.942 63.203 62.100 0.269 0.000 1.140 363 T CB -0.014 68.891 68.868 0.061 0.000 0.877 363 T HN 0.985 nan 8.240 nan 0.000 0.457 364 G N 1.013 109.803 108.800 -0.018 0.000 2.308 364 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.221 364 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.221 364 G C -0.084 174.765 174.900 -0.084 0.000 1.032 364 G CA -0.223 44.855 45.100 -0.036 0.000 0.623 364 G HN 0.556 nan 8.290 nan 0.000 0.506 365 L N 2.523 123.678 121.223 -0.114 0.000 2.742 365 L HA 0.280 4.620 4.340 -0.000 0.000 0.297 365 L C 1.606 178.387 176.870 -0.148 0.000 1.238 365 L CA 0.826 55.570 54.840 -0.159 0.000 0.895 365 L CB -0.124 41.778 42.059 -0.261 0.000 1.166 365 L HN 0.883 nan 8.230 nan 0.000 0.494 366 S N 2.550 118.183 115.700 -0.110 0.000 2.681 366 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 366 S C 1.284 175.827 174.600 -0.094 0.000 1.209 366 S CA -0.216 57.929 58.200 -0.092 0.000 0.988 366 S CB 1.166 64.330 63.200 -0.060 0.000 1.006 366 S HN 0.714 nan 8.310 nan 0.000 0.558 367 A N 1.379 124.152 122.820 -0.077 0.000 1.908 367 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 367 A C 2.443 179.990 177.584 -0.061 0.000 1.181 367 A CA 2.112 54.108 52.037 -0.069 0.000 0.627 367 A CB -1.865 17.104 19.000 -0.053 0.000 0.818 367 A HN 1.400 nan 8.150 nan 0.000 0.445 368 A N -0.647 122.143 122.820 -0.050 0.000 1.849 368 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 368 A C 2.119 179.674 177.584 -0.047 0.000 1.202 368 A CA 2.065 54.078 52.037 -0.040 0.000 0.629 368 A CB -0.893 18.089 19.000 -0.030 0.000 0.834 368 A HN 0.624 nan 8.150 nan 0.000 0.447 369 Q N -0.814 118.949 119.800 -0.061 0.000 2.112 369 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 369 Q C 2.183 178.124 176.000 -0.099 0.000 0.987 369 Q CA 1.936 57.691 55.803 -0.079 0.000 0.858 369 Q CB -0.433 28.239 28.738 -0.110 0.000 0.905 369 Q HN 0.506 nan 8.270 nan 0.000 0.420 370 V N 1.067 120.914 119.914 -0.113 0.000 2.244 370 V HA -0.281 3.839 4.120 -0.000 0.000 0.244 370 V C 1.764 177.800 176.094 -0.098 0.000 1.042 370 V CA 1.956 64.186 62.300 -0.116 0.000 1.006 370 V CB -0.594 31.161 31.823 -0.113 0.000 0.641 370 V HN 0.400 nan 8.190 nan 0.000 0.446 371 D N -0.339 120.011 120.400 -0.082 0.000 2.154 371 D HA -0.278 4.362 4.640 -0.000 0.000 0.190 371 D C 2.271 178.531 176.300 -0.067 0.000 1.003 371 D CA 2.294 56.248 54.000 -0.075 0.000 0.849 371 D CB -0.185 40.583 40.800 -0.053 0.000 0.942 371 D HN 0.362 nan 8.370 nan 0.000 0.446 372 R N 0.105 120.583 120.500 -0.036 0.000 2.070 372 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 372 R C 2.446 178.775 176.300 0.048 0.000 1.138 372 R CA 0.889 56.990 56.100 0.002 0.000 0.936 372 R CB -0.611 29.708 30.300 0.031 0.000 0.839 372 R HN 0.054 nan 8.270 nan 0.000 0.429 373 L N 1.561 122.819 121.223 0.059 0.000 2.089 373 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 373 L C 2.458 179.375 176.870 0.078 0.000 1.079 373 L CA 2.037 56.951 54.840 0.123 0.000 0.758 373 L CB -0.796 41.250 42.059 -0.022 0.000 0.891 373 L HN 0.283 nan 8.230 nan 0.000 0.433 374 R N -0.731 119.721 120.500 -0.080 0.000 2.070 374 R HA -0.180 4.160 4.340 -0.000 0.000 0.227 374 R C 2.180 178.402 176.300 -0.131 0.000 1.147 374 R CA 1.497 57.447 56.100 -0.249 0.000 0.924 374 R CB -0.376 29.670 30.300 -0.423 0.000 0.827 374 R HN 0.244 nan 8.270 nan 0.000 0.431 375 E N 0.350 120.491 120.200 -0.100 0.000 2.026 375 E HA -0.270 4.080 4.350 -0.000 0.000 0.206 375 E C 1.872 178.424 176.600 -0.081 0.000 1.028 375 E CA 2.507 58.862 56.400 -0.075 0.000 0.845 375 E CB -0.120 29.541 29.700 -0.065 0.000 0.772 375 E HN 0.625 nan 8.360 nan 0.000 0.462 376 E N -0.748 119.374 120.200 -0.131 0.000 2.008 376 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 376 E C 2.186 178.633 176.600 -0.255 0.000 0.986 376 E CA 1.185 57.419 56.400 -0.276 0.000 0.807 376 E CB -0.769 28.632 29.700 -0.498 0.000 0.766 376 E HN 0.315 nan 8.360 nan 0.000 0.450 377 F N 1.077 121.030 119.950 0.005 0.000 2.604 377 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 377 F C 1.690 177.526 175.800 0.061 0.000 1.131 377 F CA 0.936 58.955 58.000 0.031 0.000 1.457 377 F CB 0.153 39.176 39.000 0.039 0.000 1.095 377 F HN 0.364 nan 8.300 nan 0.000 0.574 378 G N 0.435 109.358 108.800 0.205 0.000 2.143 378 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 378 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 378 G C -0.141 174.975 174.900 0.360 0.000 0.991 378 G CA 0.151 45.408 45.100 0.262 0.000 0.689 378 G HN 0.176 nan 8.290 nan 0.000 0.522 379 V N 1.014 121.092 119.914 0.272 0.000 2.311 379 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 379 V C -0.212 175.995 176.094 0.189 0.000 1.022 379 V CA -1.027 61.437 62.300 0.273 0.000 0.830 379 V CB 0.701 32.666 31.823 0.236 0.000 1.012 379 V HN 0.228 nan 8.190 nan 0.000 0.452 380 Y N 5.789 126.159 120.300 0.117 0.000 2.477 380 Y HA 0.542 5.092 4.550 -0.000 0.000 0.349 380 Y C 0.389 176.301 175.900 0.021 0.000 0.977 380 Y CA -0.336 57.798 58.100 0.057 0.000 1.214 380 Y CB 0.573 39.023 38.460 -0.017 0.000 1.124 380 Y HN 0.452 nan 8.280 nan 0.000 0.521 381 L N 4.331 125.604 121.223 0.084 0.000 2.298 381 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 381 L C 0.174 177.065 176.870 0.034 0.000 1.010 381 L CA -1.513 53.366 54.840 0.064 0.000 0.812 381 L CB 1.666 43.737 42.059 0.020 0.000 1.331 381 L HN 0.431 nan 8.230 nan 0.000 0.450 382 I N -1.846 118.741 120.570 0.028 0.000 2.677 382 I HA 0.444 4.614 4.170 -0.000 0.000 0.305 382 I C 1.300 177.392 176.117 -0.042 0.000 0.988 382 I CA -0.621 60.684 61.300 0.007 0.000 1.260 382 I CB 1.541 39.556 38.000 0.025 0.000 1.410 382 I HN 0.721 nan 8.210 nan 0.000 0.523 383 A N 3.270 126.063 122.820 -0.044 0.000 1.958 383 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 383 A C 2.316 179.832 177.584 -0.113 0.000 1.178 383 A CA 2.665 54.660 52.037 -0.069 0.000 0.642 383 A CB -1.394 17.577 19.000 -0.048 0.000 0.816 383 A HN 1.035 nan 8.150 nan 0.000 0.453 384 S N -1.452 114.174 115.700 -0.123 0.000 2.493 384 S HA 0.210 4.680 4.470 -0.000 0.000 0.243 384 S C 1.588 175.926 174.600 -0.438 0.000 0.991 384 S CA 1.388 59.445 58.200 -0.239 0.000 0.957 384 S CB -0.851 62.254 63.200 -0.159 0.000 0.756 384 S HN 2.148 nan 8.310 nan 0.000 0.521 385 G N 1.045 109.675 108.800 -0.283 0.000 2.143 385 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.249 385 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.249 385 G C 0.046 174.821 174.900 -0.209 0.000 0.981 385 G CA 0.127 45.062 45.100 -0.274 0.000 0.665 385 G HN 0.762 nan 8.290 nan 0.000 0.528 386 R N 0.617 121.042 120.500 -0.125 0.000 2.442 386 R HA 0.490 4.830 4.340 -0.000 0.000 0.291 386 R C 1.010 177.407 176.300 0.162 0.000 1.069 386 R CA 0.063 56.228 56.100 0.108 0.000 1.022 386 R CB 0.059 30.465 30.300 0.177 0.000 0.976 386 R HN 0.547 nan 8.270 nan 0.000 0.443 387 M N 4.038 123.784 119.600 0.245 0.000 2.294 387 M HA 0.294 4.774 4.480 -0.000 0.000 0.335 387 M C -0.913 175.565 176.300 0.297 0.000 1.079 387 M CA -0.695 54.752 55.300 0.246 0.000 0.982 387 M CB 1.804 34.558 32.600 0.256 0.000 1.651 387 M HN 0.536 nan 8.290 nan 0.000 0.437 388 C N 5.236 124.689 119.300 0.254 0.000 2.252 388 C HA 0.314 4.774 4.460 -0.000 0.000 0.342 388 C C 1.730 176.742 174.990 0.036 0.000 1.110 388 C CA -0.415 58.711 59.018 0.179 0.000 1.581 388 C CB -0.934 26.927 27.740 0.203 0.000 2.087 388 C HN 0.929 nan 8.230 nan 0.000 0.500 389 V N 5.501 125.403 119.914 -0.020 0.000 2.453 389 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 389 V C 2.634 178.667 176.094 -0.102 0.000 1.068 389 V CA 2.455 64.719 62.300 -0.060 0.000 1.070 389 V CB -1.023 30.758 31.823 -0.070 0.000 0.664 389 V HN 1.000 nan 8.190 nan 0.000 0.461 390 A N 0.403 123.143 122.820 -0.133 0.000 2.178 390 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 390 A C 2.258 179.774 177.584 -0.113 0.000 1.157 390 A CA 1.446 53.374 52.037 -0.182 0.000 0.689 390 A CB -0.781 18.079 19.000 -0.234 0.000 0.787 390 A HN 0.563 nan 8.150 nan 0.000 0.465 391 G N -0.569 108.193 108.800 -0.063 0.000 2.511 391 G HA2 0.225 4.185 3.960 -0.000 0.000 0.217 391 G HA3 0.225 4.185 3.960 -0.000 0.000 0.217 391 G C 0.622 175.430 174.900 -0.153 0.000 1.133 391 G CA -0.129 44.886 45.100 -0.141 0.000 0.792 391 G HN 0.440 nan 8.290 nan 0.000 0.539 392 L N 1.613 122.763 121.223 -0.122 0.000 2.416 392 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 392 L C 0.187 176.986 176.870 -0.119 0.000 1.161 392 L CA -0.534 54.233 54.840 -0.121 0.000 0.845 392 L CB 0.723 42.706 42.059 -0.126 0.000 1.119 392 L HN 0.376 nan 8.230 nan 0.000 0.464 393 N N -1.482 117.157 118.700 -0.102 0.000 3.157 393 N HA 0.287 5.027 4.740 -0.000 0.000 0.291 393 N C 0.431 175.900 175.510 -0.069 0.000 1.515 393 N CA -0.310 52.691 53.050 -0.082 0.000 0.807 393 N CB 0.549 38.992 38.487 -0.074 0.000 1.672 393 N HN 0.451 nan 8.380 nan 0.000 0.592 394 T N -4.495 110.028 114.554 -0.052 0.000 3.035 394 T HA 0.075 4.425 4.350 -0.000 0.000 0.268 394 T C 1.399 176.073 174.700 -0.043 0.000 1.109 394 T CA 0.807 62.880 62.100 -0.046 0.000 1.119 394 T CB -0.579 68.268 68.868 -0.034 0.000 0.900 394 T HN 0.626 nan 8.240 nan 0.000 0.503 395 A N 2.413 125.209 122.820 -0.041 0.000 2.081 395 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 395 A C 2.075 179.637 177.584 -0.036 0.000 1.158 395 A CA 0.913 52.930 52.037 -0.034 0.000 0.724 395 A CB -0.363 18.621 19.000 -0.027 0.000 0.826 395 A HN 0.701 nan 8.150 nan 0.000 0.463 396 N N -1.067 117.603 118.700 -0.049 0.000 2.197 396 N HA 0.023 4.763 4.740 -0.000 0.000 0.201 396 N C 1.025 176.492 175.510 -0.072 0.000 1.148 396 N CA 0.781 53.802 53.050 -0.048 0.000 0.883 396 N CB -0.294 38.165 38.487 -0.047 0.000 1.012 396 N HN 0.056 nan 8.380 nan 0.000 0.507 397 V N 0.811 120.673 119.914 -0.087 0.000 2.237 397 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 397 V C 2.428 178.441 176.094 -0.135 0.000 1.046 397 V CA 2.144 64.369 62.300 -0.124 0.000 1.007 397 V CB -0.508 31.245 31.823 -0.117 0.000 0.638 397 V HN 0.432 nan 8.190 nan 0.000 0.445 398 Q N -0.341 119.401 119.800 -0.097 0.000 2.030 398 Q HA -0.309 4.031 4.340 -0.000 0.000 0.204 398 Q C 2.497 178.445 176.000 -0.087 0.000 0.986 398 Q CA 2.556 58.306 55.803 -0.089 0.000 0.843 398 Q CB -0.334 28.370 28.738 -0.057 0.000 0.904 398 Q HN 0.640 nan 8.270 nan 0.000 0.420 399 R N -0.372 120.095 120.500 -0.055 0.000 2.117 399 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 399 R C 2.069 178.341 176.300 -0.046 0.000 1.143 399 R CA 1.632 57.716 56.100 -0.026 0.000 0.968 399 R CB -0.214 30.093 30.300 0.012 0.000 0.863 399 R HN 0.182 nan 8.270 nan 0.000 0.444 400 V N 0.851 120.713 119.914 -0.088 0.000 2.270 400 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 400 V C 2.512 178.444 176.094 -0.269 0.000 1.043 400 V CA 1.918 64.139 62.300 -0.131 0.000 1.014 400 V CB -0.782 30.912 31.823 -0.214 0.000 0.645 400 V HN 0.589 nan 8.190 nan 0.000 0.447 401 A N -0.490 122.123 122.820 -0.345 0.000 1.908 401 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 401 A C 2.280 179.751 177.584 -0.189 0.000 1.181 401 A CA 2.145 53.952 52.037 -0.383 0.000 0.627 401 A CB -0.459 18.368 19.000 -0.289 0.000 0.818 401 A HN 0.538 nan 8.150 nan 0.000 0.445 402 K N -0.711 119.611 120.400 -0.130 0.000 2.296 402 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 402 K C 2.176 178.678 176.600 -0.163 0.000 1.048 402 K CA 0.711 56.940 56.287 -0.096 0.000 0.966 402 K CB -0.172 32.292 32.500 -0.060 0.000 0.754 402 K HN 0.457 nan 8.250 nan 0.000 0.466 403 A N 0.747 123.442 122.820 -0.208 0.000 1.929 403 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 403 A C 1.732 179.145 177.584 -0.285 0.000 1.176 403 A CA 1.002 52.736 52.037 -0.507 0.000 0.628 403 A CB -0.529 18.260 19.000 -0.353 0.000 0.816 403 A HN 0.140 nan 8.150 nan 0.000 0.444 404 F N 0.657 120.429 119.950 -0.297 0.000 2.120 404 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 404 F C 1.984 177.680 175.800 -0.172 0.000 1.095 404 F CA 0.170 58.043 58.000 -0.213 0.000 1.249 404 F CB -0.951 37.925 39.000 -0.205 0.000 0.995 404 F HN 0.238 nan 8.300 nan 0.000 0.480 408 V N 2.606 122.463 119.914 -0.096 0.000 3.573 408 V HA 0.164 4.284 4.120 -0.000 0.000 0.270 408 V C 0.855 176.935 176.094 -0.024 0.000 1.221 408 V CA 1.262 63.551 62.300 -0.019 0.000 1.163 408 V CB -0.701 31.090 31.823 -0.053 0.000 0.847 408 V HN 0.520 nan 8.190 nan 0.000 0.468 409 M N 0.000 119.590 119.600 -0.016 0.000 2.572 409 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 409 M CA 0.000 55.306 55.300 0.010 0.000 0.988 409 M CB 0.000 32.627 32.600 0.045 0.000 1.302 409 M HN 0.000 nan 8.290 nan 0.000 0.411