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 3tat_1_B DATA FIRST_RESID 5 DATA SEQUENCE MFQKVDAYAG DPILTLMERF KEDPRSDKVN LSIGLYYNED GIIPQLQAVA DATA SEQUENCE EAEARLNAQP HGASLYLPME GLNCYRHAIA PLLFGADHPV LKQQRVATIQ DATA SEQUENCE TLGGSGALKV GADFLKRYFP ESGXXXXXVW VSDPTWENHV AIFAGAGFXE DATA SEQUENCE VSTYPWYDEA TNGVRFNDLL ATLKTLPARS IVLLHPCCHN PTGADLTNDQ DATA SEQUENCE WDAVIEILKA RELIPFLDIA YQGFGAGXME EDAYAIRAIA SAGLPALVSN DATA SEQUENCE SFSKIFSLYG ERVGGLSVMC EDAEAAGRVL GQLKATVRRN YSSPPNFGAQ DATA SEQUENCE VVAAVLNDEA LKASWLAEVE EMRTRILAMR QELVKVLSTE MPERNFDYLL DATA SEQUENCE NQRGMFSYTG LSAAQVDRLR EEFGVYLIAS GRMCVAGLNT ANVQRVAKAF DATA SEQUENCE AAVM 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 0.000 176.312 176.300 0.019 0.000 1.140 5 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 5 M CB 0.000 32.462 32.600 -0.229 0.000 1.302 6 F N 1.983 121.936 119.950 0.005 0.000 2.441 6 F HA 0.373 4.846 4.527 -0.091 0.000 0.337 6 F C 0.887 176.691 175.800 0.008 0.000 1.182 6 F CA -0.398 57.606 58.000 0.007 0.000 1.279 6 F CB -0.165 38.838 39.000 0.006 0.000 1.614 6 F HN 0.424 nan 8.300 nan 0.000 0.574 7 Q N 0.374 120.184 119.800 0.016 0.000 2.245 7 Q HA 0.118 4.403 4.340 -0.092 0.000 0.236 7 Q C 0.922 176.947 176.000 0.041 0.000 0.842 7 Q CA 0.186 55.987 55.803 -0.004 0.000 0.945 7 Q CB -0.061 28.638 28.738 -0.064 0.000 1.122 7 Q HN 0.518 nan 8.270 nan 0.000 0.506 8 K N 1.278 121.714 120.400 0.060 0.000 2.574 8 K HA 0.062 4.326 4.320 -0.092 0.000 0.193 8 K C 0.138 176.778 176.600 0.068 0.000 1.035 8 K CA 0.149 56.468 56.287 0.054 0.000 0.982 8 K CB -0.124 32.408 32.500 0.053 0.000 0.795 8 K HN 0.086 nan 8.250 nan 0.000 0.491 9 V N 2.435 122.404 119.914 0.093 0.000 2.357 9 V HA -0.061 4.003 4.120 -0.092 0.000 0.239 9 V C 0.175 176.318 176.094 0.082 0.000 1.168 9 V CA -0.084 62.275 62.300 0.098 0.000 1.262 9 V CB -0.784 31.115 31.823 0.127 0.000 1.314 9 V HN 0.171 nan 8.190 nan 0.000 0.486 10 D N 3.456 123.901 120.400 0.075 0.000 2.455 10 D HA 0.320 4.904 4.640 -0.092 0.000 0.241 10 D C 0.594 176.950 176.300 0.094 0.000 1.138 10 D CA 0.376 54.414 54.000 0.064 0.000 0.877 10 D CB 1.695 42.519 40.800 0.041 0.000 1.187 10 D HN 0.686 nan 8.370 nan 0.000 0.451 11 A N 3.450 126.314 122.820 0.073 0.000 2.462 11 A HA 0.084 4.349 4.320 -0.092 0.000 0.243 11 A C -0.465 177.190 177.584 0.117 0.000 1.076 11 A CA 0.045 52.140 52.037 0.096 0.000 0.773 11 A CB 0.197 19.233 19.000 0.060 0.000 1.010 11 A HN 0.540 nan 8.150 nan 0.000 0.493 12 Y N 1.055 121.358 120.300 0.005 0.000 2.335 12 Y HA 0.408 4.904 4.550 -0.089 0.000 0.323 12 Y C 1.371 177.270 175.900 -0.002 0.000 1.224 12 Y CA 0.566 58.666 58.100 -0.000 0.000 1.241 12 Y CB 1.615 40.073 38.460 -0.003 0.000 1.235 12 Y HN 0.770 nan 8.280 nan 0.000 0.492 13 A N 2.780 125.567 122.820 -0.056 0.000 1.933 13 A HA 0.217 4.481 4.320 -0.092 0.000 0.218 13 A C 1.734 179.364 177.584 0.076 0.000 1.175 13 A CA 1.783 53.809 52.037 -0.019 0.000 0.628 13 A CB -1.301 17.644 19.000 -0.092 0.000 0.814 13 A HN 1.437 nan 8.150 nan 0.000 0.444 14 G N -1.235 107.683 108.800 0.197 0.000 2.728 14 G HA2 -0.204 3.700 3.960 -0.092 0.000 0.269 14 G HA3 -0.204 3.700 3.960 -0.092 0.000 0.269 14 G C -0.377 174.582 174.900 0.098 0.000 1.334 14 G CA 0.319 45.517 45.100 0.163 0.000 0.974 14 G HN 0.514 nan 8.290 nan 0.000 0.550 15 D N 1.970 122.402 120.400 0.053 0.000 2.363 15 D HA 0.486 5.071 4.640 -0.092 0.000 0.258 15 D C -1.521 174.793 176.300 0.023 0.000 1.259 15 D CA -0.944 53.073 54.000 0.028 0.000 0.921 15 D CB 1.738 42.550 40.800 0.020 0.000 1.201 15 D HN 0.119 nan 8.370 nan 0.000 0.524 16 P HA -0.012 nan 4.420 nan 0.000 0.237 16 P C 1.215 178.528 177.300 0.021 0.000 1.178 16 P CA 0.352 63.462 63.100 0.018 0.000 0.766 16 P CB 0.122 31.828 31.700 0.009 0.000 0.876 17 I N -4.711 115.869 120.570 0.017 0.000 3.883 17 I HA 0.165 4.280 4.170 -0.092 0.000 0.326 17 I C 1.616 177.749 176.117 0.027 0.000 1.283 17 I CA 0.313 61.626 61.300 0.022 0.000 1.161 17 I CB -0.441 37.564 38.000 0.008 0.000 1.012 17 I HN -0.232 nan 8.210 nan 0.000 0.421 18 L N 0.013 121.250 121.223 0.023 0.000 2.616 18 L HA 0.308 4.593 4.340 -0.092 0.000 0.229 18 L C 1.764 178.648 176.870 0.024 0.000 1.110 18 L CA 1.234 56.086 54.840 0.020 0.000 0.884 18 L CB -0.629 41.440 42.059 0.017 0.000 1.115 18 L HN 0.098 nan 8.230 nan 0.000 0.481 19 T N -0.120 114.453 114.554 0.031 0.000 2.995 19 T HA -0.003 4.291 4.350 -0.092 0.000 0.269 19 T C 1.760 176.490 174.700 0.050 0.000 1.091 19 T CA 1.195 63.317 62.100 0.037 0.000 1.128 19 T CB -0.203 68.688 68.868 0.038 0.000 0.891 19 T HN 0.278 nan 8.240 nan 0.000 0.492 20 L N -0.003 121.255 121.223 0.058 0.000 2.465 20 L HA 0.044 4.329 4.340 -0.092 0.000 0.224 20 L C 2.213 179.103 176.870 0.034 0.000 1.145 20 L CA 0.405 55.299 54.840 0.090 0.000 0.834 20 L CB -0.361 41.768 42.059 0.117 0.000 0.944 20 L HN 0.250 nan 8.230 nan 0.000 0.451 21 M N -0.734 118.871 119.600 0.007 0.000 2.319 21 M HA -0.102 4.322 4.480 -0.092 0.000 0.265 21 M C 2.115 178.419 176.300 0.006 0.000 1.068 21 M CA 1.392 56.673 55.300 -0.032 0.000 1.118 21 M CB -0.246 32.339 32.600 -0.024 0.000 1.395 21 M HN 0.111 nan 8.290 nan 0.000 0.435 22 E N -0.698 119.520 120.200 0.029 0.000 2.033 22 E HA -0.069 4.225 4.350 -0.092 0.000 0.189 22 E C 2.072 178.703 176.600 0.051 0.000 0.979 22 E CA 0.564 56.988 56.400 0.041 0.000 0.802 22 E CB -0.580 29.143 29.700 0.038 0.000 0.763 22 E HN 0.293 nan 8.360 nan 0.000 0.449 23 R N 0.416 120.957 120.500 0.070 0.000 2.226 23 R HA -0.141 4.143 4.340 -0.092 0.000 0.246 23 R C 2.030 178.373 176.300 0.072 0.000 1.161 23 R CA 0.749 56.918 56.100 0.115 0.000 0.997 23 R CB -0.547 29.882 30.300 0.214 0.000 0.870 23 R HN 0.207 nan 8.270 nan 0.000 0.465 24 F N 0.938 120.706 119.950 -0.303 0.000 2.104 24 F HA -0.015 4.458 4.527 -0.090 0.000 0.288 24 F C 1.995 177.664 175.800 -0.218 0.000 1.107 24 F CA 1.180 58.839 58.000 -0.569 0.000 1.208 24 F CB -0.254 38.220 39.000 -0.876 0.000 1.033 24 F HN -0.194 nan 8.300 nan 0.000 0.478 25 K N 0.053 120.602 120.400 0.247 0.000 2.286 25 K HA -0.166 4.098 4.320 -0.092 0.000 0.203 25 K C 1.726 178.321 176.600 -0.008 0.000 1.045 25 K CA 1.487 57.862 56.287 0.147 0.000 0.935 25 K CB -0.139 32.450 32.500 0.147 0.000 0.737 25 K HN 0.356 nan 8.250 nan 0.000 0.460 26 E N 0.728 120.920 120.200 -0.014 0.000 2.140 26 E HA -0.056 4.239 4.350 -0.092 0.000 0.191 26 E C 0.082 176.658 176.600 -0.040 0.000 0.973 26 E CA 0.443 56.834 56.400 -0.016 0.000 0.829 26 E CB -0.186 29.522 29.700 0.012 0.000 0.781 26 E HN 0.180 nan 8.360 nan 0.000 0.466 27 D N 2.667 123.032 120.400 -0.058 0.000 2.358 27 D HA 0.060 4.645 4.640 -0.092 0.000 0.258 27 D C -2.437 173.794 176.300 -0.115 0.000 1.223 27 D CA -1.880 52.090 54.000 -0.049 0.000 0.886 27 D CB 0.892 41.708 40.800 0.027 0.000 1.120 27 D HN -0.145 nan 8.370 nan 0.000 0.482 28 P HA 0.311 nan 4.420 nan 0.000 0.286 28 P C -0.778 176.472 177.300 -0.083 0.000 1.321 28 P CA -0.247 62.803 63.100 -0.084 0.000 0.790 28 P CB 0.829 32.497 31.700 -0.053 0.000 0.897 29 R N 1.275 121.712 120.500 -0.105 0.000 3.006 29 R HA 0.697 4.981 4.340 -0.092 0.000 0.261 29 R C -0.276 175.979 176.300 -0.076 0.000 1.113 29 R CA -0.846 55.205 56.100 -0.083 0.000 0.973 29 R CB 0.410 30.661 30.300 -0.082 0.000 1.341 29 R HN 0.103 nan 8.270 nan 0.000 0.437 30 S N 0.084 115.752 115.700 -0.054 0.000 2.952 30 S HA 0.028 4.442 4.470 -0.092 0.000 0.238 30 S C -0.856 173.731 174.600 -0.021 0.000 0.780 30 S CA -0.108 58.070 58.200 -0.036 0.000 1.150 30 S CB 0.253 63.436 63.200 -0.029 0.000 1.320 30 S HN 0.774 nan 8.310 nan 0.000 0.540 31 D N 0.905 121.294 120.400 -0.019 0.000 2.497 31 D HA 0.050 4.635 4.640 -0.092 0.000 0.256 31 D C 0.196 176.511 176.300 0.025 0.000 1.273 31 D CA -0.230 53.770 54.000 0.000 0.000 0.812 31 D CB -0.025 40.771 40.800 -0.007 0.000 1.190 31 D HN 0.442 nan 8.370 nan 0.000 0.524 32 K N 0.539 120.953 120.400 0.023 0.000 2.126 32 K HA 0.577 4.842 4.320 -0.092 0.000 0.257 32 K C -0.453 176.263 176.600 0.193 0.000 1.007 32 K CA -0.670 55.672 56.287 0.092 0.000 0.928 32 K CB 1.990 34.489 32.500 -0.003 0.000 1.013 32 K HN -0.132 nan 8.250 nan 0.000 0.473 33 V N 1.014 121.134 119.914 0.344 0.000 2.851 33 V HA 0.176 4.241 4.120 -0.092 0.000 0.307 33 V C -1.168 175.220 176.094 0.491 0.000 1.129 33 V CA -1.128 61.378 62.300 0.343 0.000 0.932 33 V CB 1.913 33.844 31.823 0.180 0.000 1.024 33 V HN 0.891 nan 8.190 nan 0.000 0.426 34 N N 3.160 122.024 118.700 0.274 0.000 2.426 34 N HA 0.604 5.288 4.740 -0.092 0.000 0.275 34 N C -0.054 175.498 175.510 0.069 0.000 1.019 34 N CA -0.336 52.751 53.050 0.061 0.000 0.941 34 N CB 1.573 39.774 38.487 -0.477 0.000 1.123 34 N HN 0.702 nan 8.380 nan 0.000 0.486 35 L N 1.514 122.816 121.223 0.131 0.000 3.227 35 L HA 0.090 4.374 4.340 -0.092 0.000 0.287 35 L C 1.867 178.811 176.870 0.123 0.000 1.161 35 L CA 0.061 54.967 54.840 0.111 0.000 1.048 35 L CB -0.142 41.980 42.059 0.106 0.000 1.541 35 L HN 0.491 nan 8.230 nan 0.000 0.590 36 S N 0.820 116.600 115.700 0.133 0.000 2.382 36 S HA -0.121 4.293 4.470 -0.092 0.000 0.228 36 S C 1.024 175.703 174.600 0.131 0.000 1.027 36 S CA 0.074 58.351 58.200 0.128 0.000 0.991 36 S CB -0.503 62.768 63.200 0.118 0.000 0.823 36 S HN 0.195 nan 8.310 nan 0.000 0.469 37 I N 2.936 123.561 120.570 0.091 0.000 3.075 37 I HA 0.126 4.240 4.170 -0.092 0.000 0.320 37 I C 1.213 177.429 176.117 0.164 0.000 1.211 37 I CA 0.627 61.983 61.300 0.092 0.000 1.463 37 I CB 0.346 38.421 38.000 0.125 0.000 1.308 37 I HN 0.257 nan 8.210 nan 0.000 0.553 38 G N 7.396 116.298 108.800 0.169 0.000 3.702 38 G HA2 0.418 4.323 3.960 -0.092 0.000 0.288 38 G HA3 0.418 4.323 3.960 -0.092 0.000 0.288 38 G C 0.037 175.077 174.900 0.232 0.000 1.193 38 G CA -0.363 44.951 45.100 0.356 0.000 0.952 38 G HN 0.483 nan 8.290 nan 0.000 0.544 39 L N -1.996 119.203 121.223 -0.039 0.000 2.242 39 L HA 0.646 4.930 4.340 -0.092 0.000 0.261 39 L C -0.359 176.347 176.870 -0.273 0.000 1.052 39 L CA -1.625 53.126 54.840 -0.149 0.000 0.972 39 L CB 0.637 42.462 42.059 -0.389 0.000 1.562 39 L HN 0.024 nan 8.230 nan 0.000 0.509 40 Y N -0.435 119.642 120.300 -0.371 0.000 2.519 40 Y HA 0.560 5.054 4.550 -0.093 0.000 0.324 40 Y C -1.501 174.081 175.900 -0.529 0.000 1.214 40 Y CA -0.893 56.996 58.100 -0.352 0.000 1.260 40 Y CB 1.383 39.762 38.460 -0.134 0.000 1.311 40 Y HN 0.231 nan 8.280 nan 0.000 0.505 41 Y N 2.847 122.437 120.300 -1.183 0.000 2.278 41 Y HA 0.171 4.667 4.550 -0.090 0.000 0.328 41 Y C -0.393 174.957 175.900 -0.916 0.000 1.166 41 Y CA -1.549 56.101 58.100 -0.751 0.000 1.211 41 Y CB 0.470 38.692 38.460 -0.396 0.000 1.167 41 Y HN 0.748 nan 8.280 nan 0.000 0.434 42 N N 1.882 120.360 118.700 -0.370 0.000 2.344 42 N HA -0.084 4.601 4.740 -0.092 0.000 0.236 42 N C 1.482 176.953 175.510 -0.065 0.000 1.279 42 N CA 0.894 53.897 53.050 -0.078 0.000 0.882 42 N CB 0.776 39.349 38.487 0.143 0.000 1.110 42 N HN 0.788 nan 8.380 nan 0.000 0.436 43 E N 1.356 121.548 120.200 -0.013 0.000 2.108 43 E HA -0.373 3.922 4.350 -0.092 0.000 0.203 43 E C 0.153 176.742 176.600 -0.020 0.000 1.022 43 E CA 1.670 58.060 56.400 -0.017 0.000 0.823 43 E CB -0.336 29.370 29.700 0.009 0.000 0.744 43 E HN 0.696 nan 8.360 nan 0.000 0.456 44 D N -0.183 120.219 120.400 0.003 0.000 2.417 44 D HA -0.083 4.502 4.640 -0.092 0.000 0.240 44 D C 0.923 177.211 176.300 -0.019 0.000 1.062 44 D CA 1.034 55.036 54.000 0.003 0.000 0.959 44 D CB -0.449 40.367 40.800 0.026 0.000 0.877 44 D HN 0.538 nan 8.370 nan 0.000 0.528 45 G N 1.320 110.089 108.800 -0.052 0.000 2.166 45 G HA2 -0.308 3.596 3.960 -0.092 0.000 0.260 45 G HA3 -0.308 3.596 3.960 -0.092 0.000 0.260 45 G C 0.330 175.174 174.900 -0.093 0.000 0.986 45 G CA 0.520 45.540 45.100 -0.133 0.000 0.683 45 G HN 0.477 nan 8.290 nan 0.000 0.527 46 I N 0.786 121.385 120.570 0.049 0.000 2.892 46 I HA 0.618 4.732 4.170 -0.092 0.000 0.306 46 I C -0.125 176.121 176.117 0.216 0.000 1.078 46 I CA -1.916 59.474 61.300 0.152 0.000 1.032 46 I CB 1.619 39.679 38.000 0.099 0.000 1.229 46 I HN 0.083 nan 8.210 nan 0.000 0.435 47 I N 4.443 125.161 120.570 0.246 0.000 2.312 47 I HA 0.523 4.637 4.170 -0.092 0.000 0.290 47 I C -2.579 173.671 176.117 0.222 0.000 1.008 47 I CA -1.807 59.645 61.300 0.253 0.000 1.226 47 I CB 0.139 38.274 38.000 0.225 0.000 1.371 47 I HN 0.306 nan 8.210 nan 0.000 0.468 48 P HA 0.355 nan 4.420 nan 0.000 0.285 48 P C -0.918 176.476 177.300 0.156 0.000 1.269 48 P CA -0.682 62.518 63.100 0.166 0.000 0.844 48 P CB 1.355 33.142 31.700 0.145 0.000 1.094 49 Q N 1.277 121.155 119.800 0.130 0.000 2.441 49 Q HA 0.288 4.573 4.340 -0.092 0.000 0.234 49 Q C -0.531 175.535 176.000 0.110 0.000 1.078 49 Q CA -0.175 55.702 55.803 0.124 0.000 0.907 49 Q CB -1.159 27.647 28.738 0.113 0.000 1.269 49 Q HN 0.303 nan 8.270 nan 0.000 0.502 50 L N 3.958 125.247 121.223 0.111 0.000 2.769 50 L HA -0.275 4.009 4.340 -0.092 0.000 0.293 50 L C 1.690 178.626 176.870 0.110 0.000 1.224 50 L CA 0.206 55.102 54.840 0.094 0.000 0.906 50 L CB 0.027 42.141 42.059 0.092 0.000 1.193 50 L HN 0.659 nan 8.230 nan 0.000 0.488 51 Q N 3.634 123.484 119.800 0.083 0.000 2.032 51 Q HA -0.415 3.870 4.340 -0.092 0.000 0.217 51 Q C 2.167 178.222 176.000 0.091 0.000 1.058 51 Q CA 2.551 58.401 55.803 0.078 0.000 0.911 51 Q CB -0.798 27.979 28.738 0.063 0.000 1.045 51 Q HN 0.955 nan 8.270 nan 0.000 0.429 52 A N 0.572 123.465 122.820 0.121 0.000 1.894 52 A HA -0.271 3.993 4.320 -0.092 0.000 0.220 52 A C 2.475 180.103 177.584 0.073 0.000 1.237 52 A CA 2.916 55.019 52.037 0.110 0.000 0.660 52 A CB -1.263 17.843 19.000 0.177 0.000 0.835 52 A HN 0.284 nan 8.150 nan 0.000 0.461 53 V N -0.207 119.766 119.914 0.098 0.000 2.370 53 V HA -0.336 3.728 4.120 -0.092 0.000 0.252 53 V C 2.988 179.103 176.094 0.035 0.000 1.068 53 V CA 2.267 64.592 62.300 0.042 0.000 1.061 53 V CB -1.621 30.242 31.823 0.067 0.000 0.656 53 V HN 0.745 nan 8.190 nan 0.000 0.455 54 A N -0.011 122.844 122.820 0.058 0.000 1.859 54 A HA -0.341 3.924 4.320 -0.092 0.000 0.218 54 A C 2.174 179.783 177.584 0.043 0.000 1.209 54 A CA 2.374 54.444 52.037 0.056 0.000 0.639 54 A CB -0.721 18.313 19.000 0.057 0.000 0.835 54 A HN 0.629 nan 8.150 nan 0.000 0.450 55 E N -0.405 119.815 120.200 0.033 0.000 2.160 55 E HA -0.136 4.158 4.350 -0.092 0.000 0.195 55 E C 2.278 178.886 176.600 0.013 0.000 0.991 55 E CA 0.826 57.239 56.400 0.022 0.000 0.810 55 E CB -0.379 29.330 29.700 0.016 0.000 0.742 55 E HN 0.644 nan 8.360 nan 0.000 0.466 56 A N 1.744 124.562 122.820 -0.002 0.000 1.859 56 A HA -0.326 3.938 4.320 -0.092 0.000 0.218 56 A C 1.987 179.579 177.584 0.013 0.000 1.209 56 A CA 2.171 54.192 52.037 -0.027 0.000 0.639 56 A CB -0.683 18.270 19.000 -0.079 0.000 0.835 56 A HN 0.181 nan 8.150 nan 0.000 0.450 57 E N -0.305 119.929 120.200 0.058 0.000 2.204 57 E HA 0.066 4.360 4.350 -0.092 0.000 0.194 57 E C 2.005 178.657 176.600 0.086 0.000 0.989 57 E CA 0.941 57.421 56.400 0.134 0.000 0.824 57 E CB -0.298 29.520 29.700 0.198 0.000 0.756 57 E HN 0.623 nan 8.360 nan 0.000 0.477 58 A N 0.459 123.312 122.820 0.056 0.000 2.119 58 A HA -0.034 4.230 4.320 -0.092 0.000 0.217 58 A C 1.772 179.374 177.584 0.031 0.000 1.153 58 A CA 0.966 53.028 52.037 0.040 0.000 0.692 58 A CB 0.037 19.057 19.000 0.033 0.000 0.799 58 A HN -0.006 nan 8.150 nan 0.000 0.458 59 R N -1.379 119.137 120.500 0.027 0.000 2.404 59 R HA 0.351 4.635 4.340 -0.092 0.000 0.237 59 R C 1.372 177.683 176.300 0.018 0.000 0.907 59 R CA -0.084 56.025 56.100 0.016 0.000 1.063 59 R CB 0.149 30.451 30.300 0.003 0.000 1.134 59 R HN 0.308 nan 8.270 nan 0.000 0.529 60 L N 0.383 121.629 121.223 0.038 0.000 2.375 60 L HA 0.149 4.433 4.340 -0.092 0.000 0.215 60 L C 1.156 178.055 176.870 0.049 0.000 1.108 60 L CA 1.456 56.327 54.840 0.052 0.000 0.830 60 L CB -0.242 41.901 42.059 0.141 0.000 0.959 60 L HN 0.344 nan 8.230 nan 0.000 0.457 61 N N -0.820 117.908 118.700 0.047 0.000 2.368 61 N HA -0.001 4.684 4.740 -0.092 0.000 0.178 61 N C 1.631 177.157 175.510 0.027 0.000 1.076 61 N CA 0.670 53.739 53.050 0.032 0.000 0.889 61 N CB 0.845 39.349 38.487 0.028 0.000 1.040 61 N HN 0.193 nan 8.380 nan 0.000 0.463 62 A N 0.012 122.847 122.820 0.026 0.000 2.016 62 A HA -0.024 4.240 4.320 -0.092 0.000 0.217 62 A C 1.340 178.935 177.584 0.020 0.000 1.162 62 A CA 0.994 53.043 52.037 0.020 0.000 0.662 62 A CB 0.047 19.058 19.000 0.018 0.000 0.812 62 A HN 0.217 nan 8.150 nan 0.000 0.450 63 Q N 0.610 120.422 119.800 0.020 0.000 2.815 63 Q HA 0.314 4.598 4.340 -0.092 0.000 0.329 63 Q C -2.828 173.193 176.000 0.034 0.000 1.037 63 Q CA -3.159 52.657 55.803 0.021 0.000 1.002 63 Q CB -0.207 28.538 28.738 0.011 0.000 1.274 63 Q HN 0.160 nan 8.270 nan 0.000 0.452 64 P HA -0.097 nan 4.420 nan 0.000 0.257 64 P C 0.385 177.756 177.300 0.118 0.000 1.162 64 P CA 0.372 63.512 63.100 0.067 0.000 0.762 64 P CB 0.534 32.262 31.700 0.048 0.000 0.753 65 H N 3.627 122.706 119.070 0.015 0.000 3.546 65 H HA -0.087 4.408 4.556 -0.101 0.000 0.302 65 H C 1.404 176.739 175.328 0.013 0.000 0.982 65 H CA 2.394 58.453 56.048 0.018 0.000 0.957 65 H CB -0.599 29.174 29.762 0.017 0.000 1.721 65 H HN 0.591 nan 8.280 nan 0.000 1.052 66 G N -2.006 106.803 108.800 0.016 0.000 2.370 66 G HA2 0.466 4.370 3.960 -0.092 0.000 0.225 66 G HA3 0.466 4.370 3.960 -0.092 0.000 0.225 66 G C -0.675 174.103 174.900 -0.203 0.000 1.109 66 G CA 0.247 45.305 45.100 -0.071 0.000 0.871 66 G HN 1.303 nan 8.290 nan 0.000 0.498 67 A N -0.914 121.754 122.820 -0.253 0.000 2.434 67 A HA 0.471 4.736 4.320 -0.092 0.000 0.686 67 A C 0.678 178.014 177.584 -0.413 0.000 0.139 67 A CA 0.756 52.650 52.037 -0.238 0.000 0.028 67 A CB -1.372 17.541 19.000 -0.144 0.000 3.972 67 A HN 2.176 nan 8.150 nan 0.000 0.548 68 S N 3.557 119.142 115.700 -0.191 0.000 2.870 68 S HA 0.321 4.735 4.470 -0.092 0.000 0.334 68 S C 0.548 175.128 174.600 -0.034 0.000 1.115 68 S CA 0.375 58.557 58.200 -0.031 0.000 1.570 68 S CB -1.290 61.950 63.200 0.067 0.000 1.405 68 S HN 1.020 nan 8.310 nan 0.000 0.605 69 L N 4.828 126.017 121.223 -0.056 0.000 2.439 69 L HA 0.315 4.600 4.340 -0.092 0.000 0.269 69 L C 1.095 178.043 176.870 0.130 0.000 1.179 69 L CA -0.945 53.918 54.840 0.038 0.000 0.828 69 L CB 0.093 42.165 42.059 0.021 0.000 1.106 69 L HN 0.511 nan 8.230 nan 0.000 0.467 70 Y N 1.788 122.096 120.300 0.013 0.000 2.280 70 Y HA -0.075 4.436 4.550 -0.065 0.000 0.358 70 Y C 0.413 176.333 175.900 0.033 0.000 1.238 70 Y CA 0.931 59.045 58.100 0.023 0.000 1.513 70 Y CB 0.292 38.760 38.460 0.012 0.000 1.308 70 Y HN 0.341 nan 8.280 nan 0.000 0.745 71 L N 1.801 123.212 121.223 0.314 0.000 2.424 71 L HA 0.375 4.660 4.340 -0.092 0.000 0.258 71 L C -2.438 174.541 176.870 0.182 0.000 0.995 71 L CA -2.140 52.806 54.840 0.177 0.000 0.821 71 L CB 2.519 44.630 42.059 0.086 0.000 1.383 71 L HN 0.432 nan 8.230 nan 0.000 0.410 72 P HA 0.135 nan 4.420 nan 0.000 0.271 72 P C 0.318 177.653 177.300 0.058 0.000 1.216 72 P CA -0.326 62.813 63.100 0.065 0.000 0.776 72 P CB 0.744 32.465 31.700 0.035 0.000 0.881 73 M N 0.775 120.396 119.600 0.035 0.000 2.771 73 M HA -0.148 4.277 4.480 -0.092 0.000 0.246 73 M C 1.597 177.892 176.300 -0.009 0.000 1.054 73 M CA 1.329 56.629 55.300 -0.000 0.000 1.068 73 M CB -0.462 32.118 32.600 -0.033 0.000 1.452 73 M HN 0.520 nan 8.290 nan 0.000 0.549 74 E N -0.683 119.522 120.200 0.009 0.000 2.330 74 E HA 0.088 4.382 4.350 -0.092 0.000 0.200 74 E C 1.369 177.980 176.600 0.019 0.000 0.922 74 E CA 1.027 57.432 56.400 0.008 0.000 0.935 74 E CB 0.735 30.433 29.700 -0.004 0.000 0.917 74 E HN 0.452 nan 8.360 nan 0.000 0.491 75 G N 1.090 109.899 108.800 0.015 0.000 2.698 75 G HA2 -0.133 3.772 3.960 -0.092 0.000 0.200 75 G HA3 -0.133 3.772 3.960 -0.092 0.000 0.200 75 G C -0.510 174.368 174.900 -0.037 0.000 2.083 75 G CA -0.036 45.047 45.100 -0.029 0.000 1.629 75 G HN 0.352 nan 8.290 nan 0.000 0.565 76 L N 0.060 121.281 121.223 -0.004 0.000 2.703 76 L HA 0.606 4.891 4.340 -0.092 0.000 0.257 76 L C 0.183 177.100 176.870 0.078 0.000 0.923 76 L CA 0.056 54.921 54.840 0.041 0.000 0.936 76 L CB 1.064 43.147 42.059 0.040 0.000 1.482 76 L HN 0.306 nan 8.230 nan 0.000 0.432 77 N N 1.538 120.268 118.700 0.050 0.000 2.290 77 N HA -0.078 4.606 4.740 -0.092 0.000 0.179 77 N C 1.055 176.622 175.510 0.095 0.000 1.016 77 N CA 1.334 54.400 53.050 0.027 0.000 0.871 77 N CB 0.264 38.781 38.487 0.050 0.000 0.987 77 N HN 0.816 nan 8.380 nan 0.000 0.431 78 C N 0.276 119.634 119.300 0.097 0.000 2.437 78 C HA -0.049 4.356 4.460 -0.092 0.000 0.283 78 C C 2.193 177.227 174.990 0.073 0.000 1.424 78 C CA 0.252 59.317 59.018 0.078 0.000 1.782 78 C CB -1.407 26.361 27.740 0.047 0.000 1.833 78 C HN 0.464 nan 8.230 nan 0.000 0.532 79 Y N 0.905 121.183 120.300 -0.036 0.000 2.254 79 Y HA 0.071 4.608 4.550 -0.021 0.000 0.274 79 Y C 2.731 178.608 175.900 -0.039 0.000 1.093 79 Y CA 1.340 59.402 58.100 -0.063 0.000 1.105 79 Y CB -0.722 37.702 38.460 -0.060 0.000 1.041 79 Y HN -0.015 nan 8.280 nan 0.000 0.489 80 R N 0.425 121.043 120.500 0.197 0.000 2.165 80 R HA -0.277 4.008 4.340 -0.092 0.000 0.254 80 R C 0.051 176.343 176.300 -0.013 0.000 1.153 80 R CA 2.249 58.386 56.100 0.062 0.000 0.971 80 R CB -1.270 29.003 30.300 -0.045 0.000 0.878 80 R HN 0.563 nan 8.270 nan 0.000 0.449 81 H N -1.015 118.059 119.070 0.008 0.000 2.970 81 H HA 0.256 4.759 4.556 -0.089 0.000 0.226 81 H C 0.567 175.848 175.328 -0.079 0.000 1.909 81 H CA -0.005 56.031 56.048 -0.021 0.000 1.388 81 H CB 0.440 30.196 29.762 -0.010 0.000 1.773 81 H HN 0.491 nan 8.280 nan 0.000 0.559 82 A N 1.218 124.039 122.820 0.001 0.000 2.076 82 A HA -0.022 4.243 4.320 -0.092 0.000 0.163 82 A C 1.383 178.882 177.584 -0.141 0.000 2.134 82 A CA -0.266 51.701 52.037 -0.116 0.000 1.550 82 A CB -0.497 18.359 19.000 -0.240 0.000 1.518 82 A HN 0.374 nan 8.150 nan 0.000 0.301 83 I N 1.087 121.578 120.570 -0.132 0.000 2.060 83 I HA -0.179 3.935 4.170 -0.092 0.000 0.233 83 I C 2.973 179.081 176.117 -0.016 0.000 1.054 83 I CA 1.589 62.848 61.300 -0.069 0.000 1.318 83 I CB -0.545 37.480 38.000 0.042 0.000 1.054 83 I HN 0.365 nan 8.210 nan 0.000 0.395 84 A N 1.661 124.514 122.820 0.056 0.000 1.896 84 A HA -0.191 4.074 4.320 -0.092 0.000 0.220 84 A C -0.206 177.447 177.584 0.115 0.000 1.206 84 A CA 2.436 54.561 52.037 0.147 0.000 0.647 84 A CB -2.423 16.737 19.000 0.266 0.000 0.828 84 A HN 0.387 nan 8.150 nan 0.000 0.455 85 P HA -0.064 nan 4.420 nan 0.000 0.234 85 P C 0.840 178.132 177.300 -0.013 0.000 1.162 85 P CA 0.875 63.999 63.100 0.042 0.000 0.759 85 P CB -0.099 31.610 31.700 0.015 0.000 0.813 86 L N -1.843 119.349 121.223 -0.052 0.000 2.515 86 L HA 0.127 4.412 4.340 -0.092 0.000 0.202 86 L C 2.511 179.308 176.870 -0.121 0.000 1.056 86 L CA 0.303 55.096 54.840 -0.078 0.000 0.847 86 L CB -0.710 41.296 42.059 -0.089 0.000 1.131 86 L HN -0.163 nan 8.230 nan 0.000 0.484 87 L N -1.488 119.608 121.223 -0.211 0.000 2.156 87 L HA -0.018 4.267 4.340 -0.092 0.000 0.208 87 L C 0.898 177.465 176.870 -0.504 0.000 1.095 87 L CA 1.119 55.719 54.840 -0.399 0.000 0.770 87 L CB -0.467 41.230 42.059 -0.603 0.000 0.914 87 L HN 0.088 nan 8.230 nan 0.000 0.439 88 F N 1.708 121.560 119.950 -0.163 0.000 2.975 88 F HA 0.541 5.013 4.527 -0.092 0.000 0.311 88 F C 1.433 177.044 175.800 -0.315 0.000 1.239 88 F CA -0.714 57.097 58.000 -0.316 0.000 1.282 88 F CB -0.565 38.311 39.000 -0.206 0.000 1.071 88 F HN 0.128 nan 8.300 nan 0.000 0.516 89 G N 1.054 109.795 108.800 -0.099 0.000 2.707 89 G HA2 -0.161 3.743 3.960 -0.092 0.000 0.279 89 G HA3 -0.161 3.743 3.960 -0.092 0.000 0.279 89 G C 1.115 176.027 174.900 0.020 0.000 1.345 89 G CA 0.017 45.093 45.100 -0.040 0.000 0.912 89 G HN 0.633 nan 8.290 nan 0.000 0.563 90 A N -0.664 122.177 122.820 0.036 0.000 1.832 90 A HA 0.313 4.578 4.320 -0.092 0.000 0.214 90 A C 1.060 178.678 177.584 0.058 0.000 1.204 90 A CA 2.303 54.361 52.037 0.035 0.000 0.606 90 A CB -0.205 18.810 19.000 0.025 0.000 0.849 90 A HN 0.901 nan 8.150 nan 0.000 0.445 91 D N -1.121 119.328 120.400 0.082 0.000 2.462 91 D HA 0.548 5.132 4.640 -0.092 0.000 0.245 91 D C -0.861 175.527 176.300 0.146 0.000 1.122 91 D CA -0.137 53.912 54.000 0.082 0.000 0.864 91 D CB 1.049 41.871 40.800 0.037 0.000 1.098 91 D HN 0.382 nan 8.370 nan 0.000 0.541 92 H N 1.217 120.278 119.070 -0.016 0.000 2.670 92 H HA 0.356 4.857 4.556 -0.092 0.000 0.361 92 H C -1.590 173.690 175.328 -0.079 0.000 1.169 92 H CA -2.114 53.905 56.048 -0.047 0.000 1.198 92 H CB 1.806 31.537 29.762 -0.052 0.000 1.700 92 H HN 0.101 nan 8.280 nan 0.000 0.542 93 P HA -0.176 nan 4.420 nan 0.000 0.215 93 P C 1.232 178.457 177.300 -0.125 0.000 1.157 93 P CA 1.888 64.885 63.100 -0.171 0.000 0.868 93 P CB 0.034 31.601 31.700 -0.223 0.000 0.788 94 V N -2.163 117.656 119.914 -0.158 0.000 2.688 94 V HA -0.201 3.863 4.120 -0.092 0.000 0.256 94 V C 2.507 178.515 176.094 -0.144 0.000 1.084 94 V CA 1.316 63.498 62.300 -0.196 0.000 1.103 94 V CB -1.865 29.719 31.823 -0.397 0.000 0.688 94 V HN -0.054 nan 8.190 nan 0.000 0.480 95 L N 0.992 122.173 121.223 -0.071 0.000 1.973 95 L HA -0.044 4.241 4.340 -0.092 0.000 0.208 95 L C 2.575 179.441 176.870 -0.007 0.000 1.073 95 L CA 1.952 56.789 54.840 -0.004 0.000 0.746 95 L CB -0.946 41.146 42.059 0.055 0.000 0.891 95 L HN 0.292 nan 8.230 nan 0.000 0.433 96 K N -0.737 119.653 120.400 -0.017 0.000 2.288 96 K HA -0.089 4.176 4.320 -0.092 0.000 0.201 96 K C 1.828 178.413 176.600 -0.027 0.000 1.048 96 K CA 0.698 56.973 56.287 -0.020 0.000 0.956 96 K CB -0.293 32.192 32.500 -0.025 0.000 0.746 96 K HN 0.521 nan 8.250 nan 0.000 0.461 97 Q N 0.968 120.742 119.800 -0.042 0.000 2.444 97 Q HA -0.006 4.279 4.340 -0.092 0.000 0.206 97 Q C -0.399 175.579 176.000 -0.036 0.000 0.948 97 Q CA -0.056 55.720 55.803 -0.045 0.000 0.946 97 Q CB 0.009 28.709 28.738 -0.064 0.000 1.027 97 Q HN 0.269 nan 8.270 nan 0.000 0.513 98 Q N 0.288 120.073 119.800 -0.025 0.000 2.372 98 Q HA -0.239 4.046 4.340 -0.092 0.000 0.333 98 Q C 0.173 176.163 176.000 -0.017 0.000 1.285 98 Q CA 0.843 56.643 55.803 -0.006 0.000 0.983 98 Q CB -1.098 27.649 28.738 0.014 0.000 1.229 98 Q HN 0.460 nan 8.270 nan 0.000 0.442 99 R N -0.829 119.647 120.500 -0.042 0.000 2.427 99 R HA 0.184 4.469 4.340 -0.092 0.000 0.262 99 R C 0.237 176.514 176.300 -0.037 0.000 0.943 99 R CA 0.261 56.337 56.100 -0.040 0.000 1.081 99 R CB 0.226 30.493 30.300 -0.055 0.000 1.166 99 R HN 0.165 nan 8.270 nan 0.000 0.534 100 V N -0.994 118.905 119.914 -0.026 0.000 2.277 100 V HA 0.639 4.704 4.120 -0.092 0.000 0.269 100 V C 0.362 176.481 176.094 0.040 0.000 1.036 100 V CA -1.236 61.072 62.300 0.014 0.000 0.821 100 V CB 0.864 32.711 31.823 0.039 0.000 1.052 100 V HN 0.207 nan 8.190 nan 0.000 0.462 101 A N 3.986 126.824 122.820 0.029 0.000 2.457 101 A HA 0.548 4.812 4.320 -0.092 0.000 0.298 101 A C 0.759 178.363 177.584 0.034 0.000 1.288 101 A CA -0.028 52.019 52.037 0.016 0.000 0.956 101 A CB -0.556 18.442 19.000 -0.003 0.000 1.135 101 A HN 0.901 nan 8.150 nan 0.000 0.535 102 T N 3.381 117.956 114.554 0.035 0.000 2.762 102 T HA 0.465 4.759 4.350 -0.092 0.000 0.303 102 T C -0.178 174.551 174.700 0.047 0.000 0.977 102 T CA -0.050 62.084 62.100 0.056 0.000 0.961 102 T CB 0.044 68.954 68.868 0.071 0.000 0.944 102 T HN 0.684 nan 8.240 nan 0.000 0.481 103 I N 1.677 122.282 120.570 0.059 0.000 2.465 103 I HA 0.412 4.526 4.170 -0.092 0.000 0.291 103 I C -0.220 175.957 176.117 0.100 0.000 1.014 103 I CA -0.823 60.514 61.300 0.062 0.000 1.093 103 I CB 1.866 39.885 38.000 0.033 0.000 1.267 103 I HN 0.515 nan 8.210 nan 0.000 0.431 104 Q N 6.020 125.890 119.800 0.117 0.000 2.293 104 Q HA 0.344 4.628 4.340 -0.092 0.000 0.263 104 Q C -0.901 175.144 176.000 0.075 0.000 1.002 104 Q CA -0.144 55.736 55.803 0.128 0.000 0.910 104 Q CB 0.690 29.438 28.738 0.016 0.000 1.185 104 Q HN 0.886 nan 8.270 nan 0.000 0.401 105 T N 1.533 116.126 114.554 0.065 0.000 2.893 105 T HA 0.468 4.763 4.350 -0.092 0.000 0.279 105 T C 0.176 174.870 174.700 -0.011 0.000 0.991 105 T CA -0.861 61.274 62.100 0.058 0.000 0.950 105 T CB 0.521 69.423 68.868 0.057 0.000 1.223 105 T HN 0.554 nan 8.240 nan 0.000 0.585 106 L N 1.932 123.124 121.223 -0.053 0.000 2.328 106 L HA 0.542 4.827 4.340 -0.092 0.000 0.280 106 L C 1.210 178.055 176.870 -0.041 0.000 1.111 106 L CA 0.044 54.832 54.840 -0.087 0.000 0.909 106 L CB -0.563 41.387 42.059 -0.183 0.000 1.277 106 L HN 1.155 nan 8.230 nan 0.000 0.433 107 G N 1.733 110.510 108.800 -0.039 0.000 2.955 107 G HA2 -0.174 3.730 3.960 -0.092 0.000 0.604 107 G HA3 -0.174 3.730 3.960 -0.092 0.000 0.604 107 G C 0.933 175.778 174.900 -0.092 0.000 1.572 107 G CA -0.310 44.753 45.100 -0.062 0.000 1.016 107 G HN 0.829 nan 8.290 nan 0.000 0.569 108 G N 0.174 108.888 108.800 -0.142 0.000 2.624 108 G HA2 -0.186 3.719 3.960 -0.092 0.000 0.221 108 G HA3 -0.186 3.719 3.960 -0.092 0.000 0.221 108 G C 2.253 177.158 174.900 0.008 0.000 1.169 108 G CA 2.278 47.312 45.100 -0.111 0.000 0.771 108 G HN 1.548 nan 8.290 nan 0.000 0.598 109 S N 0.779 116.516 115.700 0.062 0.000 2.380 109 S HA -0.190 4.225 4.470 -0.092 0.000 0.229 109 S C 2.544 177.206 174.600 0.104 0.000 1.050 109 S CA 1.707 60.004 58.200 0.160 0.000 1.100 109 S CB -1.114 62.208 63.200 0.203 0.000 0.984 109 S HN 0.679 nan 8.310 nan 0.000 0.434 110 G N 1.385 110.220 108.800 0.058 0.000 2.505 110 G HA2 -0.148 3.757 3.960 -0.092 0.000 0.220 110 G HA3 -0.148 3.757 3.960 -0.092 0.000 0.220 110 G C 1.510 176.462 174.900 0.087 0.000 1.145 110 G CA 1.305 46.436 45.100 0.051 0.000 0.761 110 G HN 0.631 nan 8.290 nan 0.000 0.571 111 A N 0.828 123.691 122.820 0.072 0.000 1.828 111 A HA 0.040 4.304 4.320 -0.092 0.000 0.215 111 A C 2.433 180.128 177.584 0.185 0.000 1.203 111 A CA 1.607 53.711 52.037 0.112 0.000 0.614 111 A CB -0.757 18.287 19.000 0.073 0.000 0.844 111 A HN 0.337 nan 8.150 nan 0.000 0.445 112 L N -0.203 121.134 121.223 0.189 0.000 2.064 112 L HA -0.310 3.974 4.340 -0.092 0.000 0.216 112 L C 2.499 179.359 176.870 -0.017 0.000 1.077 112 L CA 2.162 57.099 54.840 0.161 0.000 0.766 112 L CB -0.630 41.518 42.059 0.148 0.000 0.890 112 L HN 0.468 nan 8.230 nan 0.000 0.435 113 K N 0.467 120.876 120.400 0.014 0.000 1.969 113 K HA -0.168 4.096 4.320 -0.092 0.000 0.223 113 K C 1.869 178.472 176.600 0.005 0.000 1.048 113 K CA 2.474 58.740 56.287 -0.034 0.000 0.983 113 K CB -0.960 31.566 32.500 0.043 0.000 0.738 113 K HN 0.083 nan 8.250 nan 0.000 0.446 114 V N 0.741 120.713 119.914 0.097 0.000 2.278 114 V HA -0.238 3.826 4.120 -0.092 0.000 0.251 114 V C 2.425 178.651 176.094 0.219 0.000 1.062 114 V CA 2.305 64.690 62.300 0.142 0.000 1.038 114 V CB -1.837 30.069 31.823 0.139 0.000 0.646 114 V HN 0.605 nan 8.190 nan 0.000 0.447 115 G N -0.090 108.855 108.800 0.243 0.000 2.556 115 G HA2 -0.304 3.600 3.960 -0.092 0.000 0.220 115 G HA3 -0.304 3.600 3.960 -0.092 0.000 0.220 115 G C 1.679 176.776 174.900 0.328 0.000 1.156 115 G CA 1.805 47.113 45.100 0.347 0.000 0.766 115 G HN 0.747 nan 8.290 nan 0.000 0.583 116 A N 0.304 123.202 122.820 0.131 0.000 1.878 116 A HA 0.117 4.381 4.320 -0.092 0.000 0.213 116 A C 2.044 179.709 177.584 0.134 0.000 1.192 116 A CA 1.709 53.750 52.037 0.007 0.000 0.619 116 A CB -0.442 18.153 19.000 -0.675 0.000 0.837 116 A HN 0.276 nan 8.150 nan 0.000 0.446 117 D N -1.437 119.001 120.400 0.064 0.000 2.315 117 D HA -0.160 4.425 4.640 -0.092 0.000 0.211 117 D C 1.295 177.700 176.300 0.176 0.000 0.977 117 D CA 1.432 55.478 54.000 0.076 0.000 0.894 117 D CB -0.128 40.709 40.800 0.060 0.000 0.910 117 D HN 0.472 nan 8.370 nan 0.000 0.490 118 F N 0.031 120.046 119.950 0.108 0.000 2.315 118 F HA 0.160 4.631 4.527 -0.093 0.000 0.284 118 F C 1.612 177.573 175.800 0.269 0.000 1.049 118 F CA 0.426 58.517 58.000 0.153 0.000 1.323 118 F CB -0.718 38.379 39.000 0.161 0.000 1.113 118 F HN -0.139 nan 8.300 nan 0.000 0.544 119 L N 0.863 121.902 121.223 -0.306 0.000 2.197 119 L HA -0.250 4.035 4.340 -0.092 0.000 0.215 119 L C 2.415 179.441 176.870 0.260 0.000 1.095 119 L CA 1.333 56.063 54.840 -0.185 0.000 0.764 119 L CB -0.877 41.185 42.059 0.006 0.000 0.897 119 L HN 0.095 nan 8.230 nan 0.000 0.436 120 K N 0.164 120.662 120.400 0.164 0.000 2.228 120 K HA -0.037 4.228 4.320 -0.092 0.000 0.202 120 K C 2.150 178.717 176.600 -0.055 0.000 1.051 120 K CA 0.878 57.136 56.287 -0.047 0.000 0.960 120 K CB -0.023 32.297 32.500 -0.302 0.000 0.743 120 K HN 0.316 nan 8.250 nan 0.000 0.458 121 R N -0.891 119.596 120.500 -0.022 0.000 2.152 121 R HA -0.128 4.156 4.340 -0.092 0.000 0.232 121 R C 0.994 176.976 176.300 -0.529 0.000 1.117 121 R CA 1.318 57.291 56.100 -0.212 0.000 0.981 121 R CB 0.075 30.348 30.300 -0.045 0.000 0.870 121 R HN 0.226 nan 8.270 nan 0.000 0.451 122 Y N -2.865 117.437 120.300 0.004 0.000 2.437 122 Y HA 0.191 4.685 4.550 -0.094 0.000 0.266 122 Y C -0.058 175.503 175.900 -0.565 0.000 1.077 122 Y CA -0.367 57.563 58.100 -0.283 0.000 1.235 122 Y CB 0.878 39.105 38.460 -0.387 0.000 1.303 122 Y HN -0.159 nan 8.280 nan 0.000 0.536 123 F N 1.464 121.480 119.950 0.111 0.000 2.597 123 F HA 0.420 4.891 4.527 -0.094 0.000 0.336 123 F C -1.995 173.895 175.800 0.150 0.000 1.432 123 F CA -2.578 55.502 58.000 0.132 0.000 1.120 123 F CB 0.539 39.621 39.000 0.136 0.000 1.253 123 F HN -0.149 nan 8.300 nan 0.000 0.546 124 P HA -0.094 nan 4.420 nan 0.000 0.234 124 P C 0.793 178.166 177.300 0.121 0.000 1.167 124 P CA 1.200 64.332 63.100 0.054 0.000 0.763 124 P CB 0.519 32.202 31.700 -0.029 0.000 0.835 125 E N -0.306 120.008 120.200 0.191 0.000 2.251 125 E HA 0.080 4.375 4.350 -0.092 0.000 0.194 125 E C 0.551 177.300 176.600 0.249 0.000 0.964 125 E CA 0.370 56.881 56.400 0.184 0.000 0.868 125 E CB -0.258 29.529 29.700 0.144 0.000 0.828 125 E HN 0.150 nan 8.360 nan 0.000 0.481 126 S N 1.767 117.665 115.700 0.330 0.000 2.443 126 S HA 0.351 4.765 4.470 -0.092 0.000 0.284 126 S C 0.501 175.283 174.600 0.305 0.000 1.206 126 S CA -0.112 58.271 58.200 0.304 0.000 1.074 126 S CB 0.914 64.283 63.200 0.281 0.000 0.963 126 S HN 0.220 nan 8.310 nan 0.000 0.501 134 W N 0.144 121.443 121.300 -0.002 0.000 3.439 134 W HA 0.788 5.392 4.660 -0.093 0.000 0.323 134 W C -0.911 175.738 176.519 0.216 0.000 1.174 134 W CA -0.614 56.807 57.345 0.127 0.000 1.224 134 W CB 2.030 31.608 29.460 0.195 0.000 1.348 134 W HN 0.546 nan 8.180 nan 0.000 0.498 135 V N 0.403 120.488 119.914 0.285 0.000 3.001 135 V HA 0.659 4.724 4.120 -0.092 0.000 0.314 135 V C 0.313 176.015 176.094 -0.653 0.000 1.099 135 V CA -1.430 60.874 62.300 0.006 0.000 0.989 135 V CB 1.190 32.961 31.823 -0.087 0.000 1.040 135 V HN 0.524 nan 8.190 nan 0.000 0.434 136 S N 0.952 116.137 115.700 -0.859 0.000 2.564 136 S HA 0.053 4.468 4.470 -0.092 0.000 0.263 136 S C -0.112 174.228 174.600 -0.433 0.000 1.378 136 S CA 0.155 57.795 58.200 -0.934 0.000 0.996 136 S CB 0.049 63.045 63.200 -0.341 0.000 0.881 136 S HN 0.939 nan 8.310 nan 0.000 0.555 137 D N 1.741 122.048 120.400 -0.153 0.000 2.434 137 D HA 0.435 5.019 4.640 -0.092 0.000 0.275 137 D C -2.181 174.168 176.300 0.081 0.000 1.172 137 D CA -1.829 52.172 54.000 0.001 0.000 0.916 137 D CB 0.701 41.561 40.800 0.099 0.000 1.041 137 D HN 0.225 nan 8.370 nan 0.000 0.501 138 P HA 0.544 nan 4.420 nan 0.000 0.346 138 P C -0.611 176.485 177.300 -0.340 0.000 1.263 138 P CA -0.355 62.631 63.100 -0.190 0.000 0.777 138 P CB 1.843 33.445 31.700 -0.164 0.000 1.541 139 T N -2.562 111.788 114.554 -0.339 0.000 2.893 139 T HA 0.269 4.563 4.350 -0.092 0.000 0.337 139 T C -1.932 172.562 174.700 -0.343 0.000 1.587 139 T CA -0.322 61.535 62.100 -0.405 0.000 1.066 139 T CB -0.103 68.630 68.868 -0.224 0.000 1.414 139 T HN 0.390 nan 8.240 nan 0.000 0.488 140 W N 3.603 124.508 121.300 -0.659 0.000 2.705 140 W HA -0.097 4.505 4.660 -0.098 0.000 0.313 140 W C 1.413 177.775 176.519 -0.261 0.000 0.884 140 W CA 0.884 57.930 57.345 -0.499 0.000 1.041 140 W CB 0.046 29.180 29.460 -0.543 0.000 1.066 140 W HN 0.921 nan 8.180 nan 0.000 0.529 141 E N 3.060 122.892 120.200 -0.613 0.000 1.998 141 E HA -0.399 3.895 4.350 -0.092 0.000 0.221 141 E C 1.882 178.092 176.600 -0.649 0.000 1.018 141 E CA 2.414 58.467 56.400 -0.578 0.000 0.891 141 E CB -0.469 28.892 29.700 -0.566 0.000 0.807 141 E HN 0.699 nan 8.360 nan 0.000 0.523 142 N N -0.319 117.718 118.700 -1.105 0.000 2.187 142 N HA -0.261 4.424 4.740 -0.092 0.000 0.194 142 N C 1.797 177.080 175.510 -0.378 0.000 1.002 142 N CA 0.736 53.287 53.050 -0.832 0.000 0.882 142 N CB -0.456 37.272 38.487 -1.264 0.000 1.003 142 N HN 0.316 nan 8.380 nan 0.000 0.443 143 H N 0.694 119.521 119.070 -0.404 0.000 2.275 143 H HA -0.217 4.283 4.556 -0.093 0.000 0.287 143 H C 2.171 177.448 175.328 -0.084 0.000 1.097 143 H CA 2.020 58.044 56.048 -0.040 0.000 1.169 143 H CB -0.241 29.505 29.762 -0.027 0.000 1.349 143 H HN 0.014 nan 8.280 nan 0.000 0.501 144 V N 0.763 120.673 119.914 -0.006 0.000 2.223 144 V HA -0.390 3.674 4.120 -0.092 0.000 0.246 144 V C 2.649 178.790 176.094 0.078 0.000 1.045 144 V CA 1.953 64.239 62.300 -0.024 0.000 1.004 144 V CB -1.434 30.364 31.823 -0.043 0.000 0.641 144 V HN 0.753 nan 8.190 nan 0.000 0.457 145 A N 0.733 123.572 122.820 0.032 0.000 2.250 145 A HA -0.411 3.853 4.320 -0.092 0.000 0.259 145 A C 1.949 179.604 177.584 0.118 0.000 2.387 145 A CA 3.595 55.664 52.037 0.054 0.000 0.996 145 A CB -1.425 17.573 19.000 -0.004 0.000 0.701 145 A HN 0.669 nan 8.150 nan 0.000 0.499 146 I N -1.907 118.736 120.570 0.122 0.000 2.141 146 I HA -0.387 3.728 4.170 -0.092 0.000 0.243 146 I C 2.295 178.478 176.117 0.111 0.000 1.035 146 I CA 2.564 63.926 61.300 0.104 0.000 1.302 146 I CB -0.883 37.174 38.000 0.094 0.000 1.006 146 I HN 0.429 nan 8.210 nan 0.000 0.413 147 F N 1.118 121.092 119.950 0.040 0.000 2.031 147 F HA -0.150 4.322 4.527 -0.092 0.000 0.295 147 F C 2.654 178.586 175.800 0.221 0.000 1.133 147 F CA 1.618 59.700 58.000 0.136 0.000 1.188 147 F CB -1.137 37.865 39.000 0.005 0.000 0.974 147 F HN 0.023 nan 8.300 nan 0.000 0.473 148 A N -0.200 122.818 122.820 0.330 0.000 2.216 148 A HA 0.099 4.363 4.320 -0.092 0.000 0.214 148 A C 2.183 179.837 177.584 0.118 0.000 1.160 148 A CA 1.218 53.379 52.037 0.207 0.000 0.725 148 A CB -1.448 17.628 19.000 0.127 0.000 0.784 148 A HN 0.390 nan 8.150 nan 0.000 0.472 149 G N -1.973 106.895 108.800 0.113 0.000 3.383 149 G HA2 0.391 4.296 3.960 -0.092 0.000 0.251 149 G HA3 0.391 4.296 3.960 -0.092 0.000 0.251 149 G C 0.700 175.607 174.900 0.012 0.000 1.203 149 G CA 0.760 45.891 45.100 0.051 0.000 0.852 149 G HN 0.709 nan 8.290 nan 0.000 0.531 150 A N -1.393 121.429 122.820 0.003 0.000 2.474 150 A HA 0.573 4.837 4.320 -0.092 0.000 0.221 150 A C 1.401 178.866 177.584 -0.199 0.000 1.298 150 A CA 0.982 52.969 52.037 -0.084 0.000 1.008 150 A CB 0.334 19.293 19.000 -0.068 0.000 1.217 150 A HN 1.446 nan 8.150 nan 0.000 0.553 151 G N -0.917 107.794 108.800 -0.148 0.000 2.181 151 G HA2 -0.091 3.813 3.960 -0.092 0.000 0.152 151 G HA3 -0.091 3.813 3.960 -0.092 0.000 0.152 151 G C -0.286 174.467 174.900 -0.245 0.000 1.026 151 G CA -0.166 44.821 45.100 -0.188 0.000 0.699 151 G HN 0.226 nan 8.290 nan 0.000 0.497 155 V N 1.176 121.065 119.914 -0.042 0.000 2.814 155 V HA -0.111 3.954 4.120 -0.092 0.000 0.298 155 V C 0.935 176.844 176.094 -0.308 0.000 1.195 155 V CA 1.179 63.378 62.300 -0.168 0.000 1.323 155 V CB 0.329 32.118 31.823 -0.056 0.000 0.842 155 V HN 0.213 nan 8.190 nan 0.000 0.494 156 S N 2.112 117.499 115.700 -0.522 0.000 2.810 156 S HA 0.797 5.212 4.470 -0.092 0.000 0.315 156 S C -0.107 174.379 174.600 -0.191 0.000 1.138 156 S CA 0.019 57.878 58.200 -0.568 0.000 0.889 156 S CB 2.182 64.499 63.200 -1.472 0.000 1.236 156 S HN 1.112 nan 8.310 nan 0.000 0.548 157 T N 0.876 115.450 114.554 0.032 0.000 2.829 157 T HA 0.703 4.998 4.350 -0.092 0.000 0.280 157 T C -1.269 173.706 174.700 0.458 0.000 0.999 157 T CA -0.560 61.647 62.100 0.178 0.000 0.983 157 T CB 0.850 69.764 68.868 0.077 0.000 0.968 157 T HN 0.562 nan 8.240 nan 0.000 0.446 158 Y N 2.041 122.544 120.300 0.340 0.000 2.446 158 Y HA 0.737 5.231 4.550 -0.094 0.000 0.345 158 Y C -2.934 173.103 175.900 0.227 0.000 0.984 158 Y CA -3.845 54.423 58.100 0.279 0.000 1.058 158 Y CB 1.130 39.735 38.460 0.242 0.000 1.220 158 Y HN 0.417 nan 8.280 nan 0.000 0.455 159 P HA -0.072 nan 4.420 nan 0.000 0.267 159 P C -0.029 177.486 177.300 0.358 0.000 1.328 159 P CA 0.366 63.629 63.100 0.273 0.000 0.990 159 P CB 0.264 32.073 31.700 0.182 0.000 1.168 160 W N 5.575 126.960 121.300 0.142 0.000 2.720 160 W HA 0.004 4.609 4.660 -0.090 0.000 0.301 160 W C -0.097 176.524 176.519 0.171 0.000 1.097 160 W CA 0.713 58.159 57.345 0.169 0.000 1.573 160 W CB -0.859 28.666 29.460 0.109 0.000 1.160 160 W HN 0.121 nan 8.180 nan 0.000 0.520 161 Y N 2.716 123.286 120.300 0.449 0.000 2.299 161 Y HA 0.252 4.748 4.550 -0.091 0.000 0.335 161 Y C -0.598 175.366 175.900 0.106 0.000 1.287 161 Y CA -0.006 58.259 58.100 0.274 0.000 1.424 161 Y CB 0.426 39.050 38.460 0.273 0.000 1.326 161 Y HN -0.069 nan 8.280 nan 0.000 0.567 162 D N 2.245 122.409 120.400 -0.394 0.000 2.575 162 D HA 0.187 4.771 4.640 -0.092 0.000 0.250 162 D C 0.402 176.238 176.300 -0.775 0.000 1.279 162 D CA -0.334 53.420 54.000 -0.411 0.000 0.925 162 D CB 1.075 41.741 40.800 -0.224 0.000 1.261 162 D HN 0.519 nan 8.370 nan 0.000 0.567 163 E N 2.307 122.194 120.200 -0.522 0.000 2.065 163 E HA -0.250 4.044 4.350 -0.092 0.000 0.201 163 E C 1.639 178.018 176.600 -0.368 0.000 1.016 163 E CA 1.628 57.778 56.400 -0.416 0.000 0.818 163 E CB -0.410 29.184 29.700 -0.177 0.000 0.749 163 E HN 0.601 nan 8.360 nan 0.000 0.453 164 A N 1.231 123.885 122.820 -0.277 0.000 1.827 164 A HA -0.211 4.053 4.320 -0.092 0.000 0.215 164 A C 2.500 179.869 177.584 -0.359 0.000 1.212 164 A CA 3.394 55.285 52.037 -0.244 0.000 0.624 164 A CB -1.541 17.366 19.000 -0.155 0.000 0.853 164 A HN 0.446 nan 8.150 nan 0.000 0.450 165 T N -2.018 112.360 114.554 -0.293 0.000 2.946 165 T HA -0.248 4.047 4.350 -0.092 0.000 0.270 165 T C 0.946 175.409 174.700 -0.394 0.000 1.129 165 T CA 1.499 63.436 62.100 -0.272 0.000 1.103 165 T CB -1.031 67.763 68.868 -0.123 0.000 0.839 165 T HN 0.635 nan 8.240 nan 0.000 0.544 166 N N 0.739 119.179 118.700 -0.433 0.000 2.644 166 N HA -0.209 4.476 4.740 -0.092 0.000 0.248 166 N C 0.658 176.307 175.510 0.231 0.000 1.150 166 N CA 0.584 53.536 53.050 -0.163 0.000 0.727 166 N CB -1.174 37.063 38.487 -0.416 0.000 1.091 166 N HN 0.788 nan 8.380 nan 0.000 0.556 167 G N -0.851 108.059 108.800 0.184 0.000 2.543 167 G HA2 0.470 4.374 3.960 -0.092 0.000 0.202 167 G HA3 0.470 4.374 3.960 -0.092 0.000 0.202 167 G C -0.488 174.566 174.900 0.255 0.000 1.897 167 G CA 0.559 45.800 45.100 0.235 0.000 0.726 167 G HN 0.294 nan 8.290 nan 0.000 0.804 168 V N 0.879 120.817 119.914 0.042 0.000 2.655 168 V HA 0.523 4.588 4.120 -0.092 0.000 0.301 168 V C -0.161 175.850 176.094 -0.138 0.000 1.082 168 V CA -0.736 61.488 62.300 -0.127 0.000 0.899 168 V CB 1.722 33.297 31.823 -0.414 0.000 1.014 168 V HN 0.508 nan 8.190 nan 0.000 0.429 169 R N 5.055 125.487 120.500 -0.114 0.000 5.010 169 R HA 0.018 4.303 4.340 -0.092 0.000 0.175 169 R C 0.950 177.240 176.300 -0.017 0.000 2.216 169 R CA 0.135 56.204 56.100 -0.052 0.000 1.778 169 R CB -0.613 29.680 30.300 -0.012 0.000 1.310 169 R HN 0.750 nan 8.270 nan 0.000 0.814 170 F N 1.494 121.328 119.950 -0.194 0.000 2.239 170 F HA -0.421 4.051 4.527 -0.091 0.000 0.305 170 F C 1.510 177.220 175.800 -0.150 0.000 1.289 170 F CA 2.591 60.468 58.000 -0.206 0.000 1.259 170 F CB -0.910 37.982 39.000 -0.180 0.000 0.907 170 F HN 0.338 nan 8.300 nan 0.000 0.579 171 N N 0.611 119.394 118.700 0.139 0.000 2.027 171 N HA -0.251 4.434 4.740 -0.092 0.000 0.200 171 N C 1.466 176.982 175.510 0.010 0.000 1.042 171 N CA 1.865 54.895 53.050 -0.034 0.000 0.871 171 N CB -0.871 37.543 38.487 -0.121 0.000 1.063 171 N HN 0.354 nan 8.380 nan 0.000 0.438 172 D N -0.062 120.345 120.400 0.011 0.000 2.286 172 D HA -0.201 4.384 4.640 -0.092 0.000 0.195 172 D C 1.834 178.150 176.300 0.027 0.000 1.012 172 D CA 1.128 55.135 54.000 0.013 0.000 0.901 172 D CB -0.189 40.620 40.800 0.016 0.000 0.903 172 D HN 0.421 nan 8.370 nan 0.000 0.451 173 L N -1.597 119.650 121.223 0.041 0.000 2.316 173 L HA 0.130 4.414 4.340 -0.092 0.000 0.207 173 L C 2.194 179.069 176.870 0.008 0.000 1.070 173 L CA 0.309 55.173 54.840 0.041 0.000 0.820 173 L CB -0.290 41.806 42.059 0.063 0.000 0.992 173 L HN -0.116 nan 8.230 nan 0.000 0.466 174 L N 0.846 122.090 121.223 0.034 0.000 2.151 174 L HA -0.277 4.008 4.340 -0.092 0.000 0.215 174 L C 2.672 179.529 176.870 -0.022 0.000 1.084 174 L CA 1.596 56.450 54.840 0.022 0.000 0.764 174 L CB -0.658 41.427 42.059 0.043 0.000 0.891 174 L HN 0.585 nan 8.230 nan 0.000 0.435 175 A N -1.357 121.447 122.820 -0.026 0.000 2.030 175 A HA -0.066 4.198 4.320 -0.092 0.000 0.215 175 A C 2.203 179.755 177.584 -0.053 0.000 1.164 175 A CA 1.236 53.251 52.037 -0.038 0.000 0.697 175 A CB -0.382 18.599 19.000 -0.031 0.000 0.827 175 A HN 0.376 nan 8.150 nan 0.000 0.457 176 T N 1.160 115.684 114.554 -0.051 0.000 2.708 176 T HA -0.152 4.143 4.350 -0.092 0.000 0.266 176 T C 1.737 176.336 174.700 -0.168 0.000 1.037 176 T CA 1.742 63.791 62.100 -0.085 0.000 1.146 176 T CB -0.486 68.359 68.868 -0.039 0.000 0.865 176 T HN 0.325 nan 8.240 nan 0.000 0.435 177 L N 0.844 121.970 121.223 -0.162 0.000 2.042 177 L HA -0.053 4.231 4.340 -0.092 0.000 0.210 177 L C 2.164 178.940 176.870 -0.156 0.000 1.076 177 L CA 1.437 56.156 54.840 -0.202 0.000 0.749 177 L CB -0.734 41.231 42.059 -0.157 0.000 0.893 177 L HN 0.134 nan 8.230 nan 0.000 0.432 178 K N -0.545 119.793 120.400 -0.103 0.000 2.664 178 K HA -0.027 4.237 4.320 -0.092 0.000 0.193 178 K C 1.020 177.573 176.600 -0.077 0.000 1.028 178 K CA 0.816 57.059 56.287 -0.074 0.000 1.005 178 K CB -0.318 32.152 32.500 -0.050 0.000 0.815 178 K HN 0.375 nan 8.250 nan 0.000 0.496 179 T N -0.107 114.377 114.554 -0.117 0.000 2.964 179 T HA 0.166 4.461 4.350 -0.092 0.000 0.250 179 T C 0.534 175.160 174.700 -0.123 0.000 0.982 179 T CA -0.415 61.624 62.100 -0.103 0.000 0.959 179 T CB 0.269 69.075 68.868 -0.103 0.000 1.141 179 T HN 0.030 nan 8.240 nan 0.000 0.494 180 L N 3.464 124.558 121.223 -0.215 0.000 2.558 180 L HA 0.087 4.371 4.340 -0.092 0.000 0.301 180 L C -1.449 175.384 176.870 -0.062 0.000 1.267 180 L CA -1.093 53.616 54.840 -0.218 0.000 0.854 180 L CB -0.434 41.439 42.059 -0.310 0.000 1.103 180 L HN 0.109 nan 8.230 nan 0.000 0.522 181 P HA 0.075 nan 4.420 nan 0.000 0.333 181 P C -0.771 176.564 177.300 0.058 0.000 1.343 181 P CA -0.413 62.724 63.100 0.062 0.000 0.761 181 P CB 0.307 32.079 31.700 0.121 0.000 1.701 182 A N -0.323 122.547 122.820 0.082 0.000 2.350 182 A HA 0.237 4.501 4.320 -0.092 0.000 0.293 182 A C 0.240 177.889 177.584 0.108 0.000 1.231 182 A CA -0.264 51.823 52.037 0.084 0.000 0.883 182 A CB -1.011 18.042 19.000 0.088 0.000 1.133 182 A HN 0.442 nan 8.150 nan 0.000 0.533 183 R N 1.377 121.928 120.500 0.084 0.000 2.564 183 R HA -0.124 4.160 4.340 -0.092 0.000 0.298 183 R C -0.791 175.570 176.300 0.101 0.000 1.011 183 R CA 1.007 57.156 56.100 0.081 0.000 0.867 183 R CB -1.345 29.024 30.300 0.115 0.000 2.352 183 R HN 0.752 nan 8.270 nan 0.000 0.511 184 S N 3.782 119.537 115.700 0.092 0.000 2.478 184 S HA 0.463 4.878 4.470 -0.092 0.000 0.312 184 S C 0.768 175.447 174.600 0.132 0.000 1.094 184 S CA -1.093 57.204 58.200 0.162 0.000 1.081 184 S CB 1.283 64.638 63.200 0.259 0.000 1.007 184 S HN 0.303 nan 8.310 nan 0.000 0.475 185 I N 1.936 122.567 120.570 0.101 0.000 3.245 185 I HA 0.129 4.243 4.170 -0.092 0.000 0.290 185 I C 0.079 176.300 176.117 0.173 0.000 1.269 185 I CA 0.180 61.530 61.300 0.082 0.000 1.383 185 I CB -0.808 37.187 38.000 -0.009 0.000 1.337 185 I HN 0.301 nan 8.210 nan 0.000 0.599 186 V N 4.782 124.789 119.914 0.156 0.000 2.789 186 V HA 0.322 4.386 4.120 -0.092 0.000 0.300 186 V C -0.381 175.817 176.094 0.174 0.000 1.184 186 V CA -0.551 61.843 62.300 0.158 0.000 0.930 186 V CB 2.100 33.954 31.823 0.052 0.000 1.041 186 V HN 0.508 nan 8.190 nan 0.000 0.430 187 L N 5.499 126.833 121.223 0.185 0.000 2.295 187 L HA 0.740 5.025 4.340 -0.092 0.000 0.285 187 L C -0.905 176.135 176.870 0.284 0.000 1.035 187 L CA -0.158 54.759 54.840 0.128 0.000 0.806 187 L CB 1.453 43.453 42.059 -0.098 0.000 1.214 187 L HN 0.449 nan 8.230 nan 0.000 0.426 188 L N 2.795 124.164 121.223 0.243 0.000 2.409 188 L HA 0.474 4.759 4.340 -0.092 0.000 0.262 188 L C -0.564 176.438 176.870 0.221 0.000 0.992 188 L CA -0.491 54.542 54.840 0.322 0.000 0.817 188 L CB 1.820 44.108 42.059 0.382 0.000 1.350 188 L HN 0.391 nan 8.230 nan 0.000 0.411 189 H N 3.695 122.914 119.070 0.248 0.000 2.673 189 H HA 0.304 4.805 4.556 -0.092 0.000 0.293 189 H C -1.818 173.754 175.328 0.407 0.000 1.065 189 H CA -1.486 54.676 56.048 0.190 0.000 1.236 189 H CB 1.860 31.619 29.762 -0.004 0.000 1.389 189 H HN 0.383 nan 8.280 nan 0.000 0.481 190 P HA -0.055 nan 4.420 nan 0.000 0.221 190 P C 0.304 177.872 177.300 0.445 0.000 1.150 190 P CA 0.535 63.811 63.100 0.294 0.000 0.800 190 P CB 0.465 32.115 31.700 -0.084 0.000 0.787 191 C N -2.608 116.939 119.300 0.412 0.000 3.082 191 C HA 0.549 4.953 4.460 -0.092 0.000 0.324 191 C C -0.119 175.106 174.990 0.391 0.000 1.210 191 C CA -1.089 58.148 59.018 0.366 0.000 1.366 191 C CB 0.411 28.313 27.740 0.270 0.000 1.756 191 C HN 0.364 nan 8.230 nan 0.000 0.485 192 C N 2.629 122.103 119.300 0.289 0.000 2.619 192 C HA -0.134 4.271 4.460 -0.092 0.000 0.243 192 C C 0.739 175.778 174.990 0.082 0.000 1.189 192 C CA 1.101 60.246 59.018 0.211 0.000 2.652 192 C CB -3.414 24.485 27.740 0.266 0.000 1.614 192 C HN 1.199 nan 8.230 nan 0.000 0.386 193 H N 1.732 120.690 119.070 -0.187 0.000 2.830 193 H HA 0.186 4.686 4.556 -0.093 0.000 0.382 193 H C 0.654 175.581 175.328 -0.670 0.000 1.423 193 H CA 0.482 56.128 56.048 -0.670 0.000 1.464 193 H CB 0.426 29.895 29.762 -0.488 0.000 1.495 193 H HN 0.776 nan 8.280 nan 0.000 0.617 194 N N 1.627 119.702 118.700 -1.042 0.000 2.503 194 N HA 0.095 4.780 4.740 -0.092 0.000 0.287 194 N C -2.449 172.480 175.510 -0.968 0.000 1.096 194 N CA -1.563 51.006 53.050 -0.802 0.000 0.936 194 N CB 2.158 40.350 38.487 -0.491 0.000 1.570 194 N HN 0.349 nan 8.380 nan 0.000 0.504 195 P HA 0.051 nan 4.420 nan 0.000 0.222 195 P C 1.091 177.972 177.300 -0.697 0.000 1.157 195 P CA 0.895 63.573 63.100 -0.704 0.000 0.816 195 P CB 0.226 31.686 31.700 -0.400 0.000 0.813 196 T N -0.072 113.781 114.554 -1.169 0.000 2.755 196 T HA -0.165 4.130 4.350 -0.092 0.000 0.266 196 T C 1.475 175.941 174.700 -0.389 0.000 1.041 196 T CA 1.770 63.263 62.100 -1.010 0.000 1.147 196 T CB -1.699 66.607 68.868 -0.937 0.000 0.847 196 T HN 0.399 nan 8.240 nan 0.000 0.478 197 G N 1.433 110.062 108.800 -0.285 0.000 2.412 197 G HA2 -0.014 3.891 3.960 -0.092 0.000 0.297 197 G HA3 -0.014 3.891 3.960 -0.092 0.000 0.297 197 G C 0.129 175.072 174.900 0.072 0.000 0.965 197 G CA 0.207 45.290 45.100 -0.029 0.000 1.134 197 G HN 1.169 nan 8.290 nan 0.000 0.511 198 A N 0.695 123.639 122.820 0.206 0.000 3.410 198 A HA 0.544 4.808 4.320 -0.092 0.000 0.276 198 A C 0.600 178.398 177.584 0.357 0.000 0.995 198 A CA 0.198 52.380 52.037 0.241 0.000 0.934 198 A CB 0.517 19.634 19.000 0.196 0.000 1.191 198 A HN 0.447 nan 8.150 nan 0.000 0.511 199 D N 0.806 121.413 120.400 0.346 0.000 2.169 199 D HA 0.378 4.963 4.640 -0.092 0.000 0.253 199 D C 0.693 176.990 176.300 -0.005 0.000 1.257 199 D CA 0.057 54.258 54.000 0.335 0.000 0.976 199 D CB 0.336 41.378 40.800 0.403 0.000 1.195 199 D HN 0.482 nan 8.370 nan 0.000 0.534 200 L N -3.657 117.473 121.223 -0.155 0.000 2.194 200 L HA 0.612 4.897 4.340 -0.092 0.000 0.248 200 L C 0.189 176.960 176.870 -0.165 0.000 1.071 200 L CA -1.130 53.492 54.840 -0.365 0.000 0.901 200 L CB 1.339 42.875 42.059 -0.872 0.000 1.497 200 L HN 0.167 nan 8.230 nan 0.000 0.442 201 T N -0.498 113.934 114.554 -0.202 0.000 2.934 201 T HA 0.266 4.561 4.350 -0.092 0.000 0.283 201 T C 0.981 175.692 174.700 0.018 0.000 1.005 201 T CA -0.458 61.615 62.100 -0.045 0.000 1.041 201 T CB 0.773 69.613 68.868 -0.048 0.000 1.042 201 T HN 0.728 nan 8.240 nan 0.000 0.505 202 N N 3.017 121.670 118.700 -0.078 0.000 2.021 202 N HA -0.185 4.499 4.740 -0.092 0.000 0.198 202 N C 1.281 176.756 175.510 -0.057 0.000 1.041 202 N CA 1.905 54.711 53.050 -0.408 0.000 0.862 202 N CB -0.711 37.085 38.487 -1.152 0.000 1.048 202 N HN 0.676 nan 8.380 nan 0.000 0.427 203 D N 0.749 121.129 120.400 -0.033 0.000 2.242 203 D HA -0.237 4.347 4.640 -0.092 0.000 0.190 203 D C 2.232 178.596 176.300 0.107 0.000 1.012 203 D CA 2.091 56.124 54.000 0.054 0.000 0.875 203 D CB -0.126 40.698 40.800 0.040 0.000 0.922 203 D HN 0.610 nan 8.370 nan 0.000 0.448 204 Q N -0.975 118.877 119.800 0.088 0.000 2.302 204 Q HA -0.101 4.184 4.340 -0.092 0.000 0.202 204 Q C 1.803 177.876 176.000 0.123 0.000 0.936 204 Q CA 0.339 56.233 55.803 0.153 0.000 0.886 204 Q CB -0.729 28.111 28.738 0.169 0.000 0.986 204 Q HN 0.521 nan 8.270 nan 0.000 0.487 205 W N 2.442 123.741 121.300 -0.002 0.000 2.341 205 W HA -0.176 4.429 4.660 -0.091 0.000 0.283 205 W C 1.382 177.964 176.519 0.104 0.000 1.215 205 W CA 1.012 58.376 57.345 0.032 0.000 1.211 205 W CB 0.183 29.681 29.460 0.063 0.000 1.131 205 W HN 0.276 nan 8.180 nan 0.000 0.552 206 D N -0.036 120.577 120.400 0.354 0.000 2.092 206 D HA -0.202 4.383 4.640 -0.092 0.000 0.193 206 D C 2.226 178.641 176.300 0.191 0.000 0.994 206 D CA 2.019 56.174 54.000 0.258 0.000 0.828 206 D CB -1.056 39.867 40.800 0.205 0.000 0.963 206 D HN 0.101 nan 8.370 nan 0.000 0.450 207 A N 0.446 123.366 122.820 0.167 0.000 2.121 207 A HA -0.063 4.201 4.320 -0.092 0.000 0.218 207 A C 2.384 180.044 177.584 0.127 0.000 1.154 207 A CA 0.715 52.825 52.037 0.123 0.000 0.679 207 A CB -0.472 18.592 19.000 0.106 0.000 0.795 207 A HN 0.119 nan 8.150 nan 0.000 0.458 208 V N 0.551 120.566 119.914 0.168 0.000 2.216 208 V HA -0.304 3.761 4.120 -0.092 0.000 0.242 208 V C 2.401 178.580 176.094 0.142 0.000 1.042 208 V CA 2.378 64.770 62.300 0.153 0.000 0.991 208 V CB -0.856 31.126 31.823 0.264 0.000 0.633 208 V HN 0.635 nan 8.190 nan 0.000 0.449 209 I N -0.002 120.680 120.570 0.187 0.000 2.208 209 I HA -0.274 3.840 4.170 -0.092 0.000 0.245 209 I C 2.433 178.600 176.117 0.083 0.000 1.097 209 I CA 1.952 63.330 61.300 0.129 0.000 1.363 209 I CB -0.717 37.360 38.000 0.129 0.000 1.051 209 I HN 0.364 nan 8.210 nan 0.000 0.413 210 E N 1.702 121.954 120.200 0.088 0.000 2.149 210 E HA -0.280 4.014 4.350 -0.092 0.000 0.215 210 E C 1.817 178.440 176.600 0.037 0.000 1.055 210 E CA 2.696 59.132 56.400 0.059 0.000 0.870 210 E CB -0.285 29.451 29.700 0.060 0.000 0.764 210 E HN 0.702 nan 8.360 nan 0.000 0.463 211 I N -0.436 120.153 120.570 0.032 0.000 3.419 211 I HA 0.029 4.143 4.170 -0.092 0.000 0.286 211 I C 2.102 178.219 176.117 0.001 0.000 1.268 211 I CA 0.296 61.602 61.300 0.009 0.000 1.414 211 I CB -0.122 37.875 38.000 -0.004 0.000 1.074 211 I HN 0.110 nan 8.210 nan 0.000 0.457 212 L N 1.101 122.333 121.223 0.015 0.000 2.072 212 L HA -0.076 4.208 4.340 -0.092 0.000 0.205 212 L C 2.627 179.503 176.870 0.011 0.000 1.079 212 L CA 1.473 56.318 54.840 0.007 0.000 0.752 212 L CB -0.232 41.845 42.059 0.031 0.000 0.906 212 L HN 0.301 nan 8.230 nan 0.000 0.436 213 K N 0.355 120.767 120.400 0.021 0.000 2.067 213 K HA -0.069 4.196 4.320 -0.092 0.000 0.203 213 K C 1.918 178.526 176.600 0.014 0.000 1.048 213 K CA 1.196 57.494 56.287 0.018 0.000 0.954 213 K CB -0.044 32.468 32.500 0.021 0.000 0.737 213 K HN 0.270 nan 8.250 nan 0.000 0.444 214 A N 2.485 125.314 122.820 0.014 0.000 1.873 214 A HA -0.156 4.109 4.320 -0.092 0.000 0.218 214 A C 2.131 179.719 177.584 0.006 0.000 1.193 214 A CA 1.423 53.466 52.037 0.010 0.000 0.629 214 A CB -0.496 18.510 19.000 0.009 0.000 0.826 214 A HN 0.276 nan 8.150 nan 0.000 0.447 215 R N -0.380 120.119 120.500 -0.001 0.000 2.316 215 R HA 0.030 4.315 4.340 -0.092 0.000 0.202 215 R C -0.372 175.930 176.300 0.003 0.000 1.029 215 R CA 0.535 56.632 56.100 -0.006 0.000 1.018 215 R CB -0.653 29.632 30.300 -0.025 0.000 0.888 215 R HN 0.708 nan 8.270 nan 0.000 0.471 216 E N 0.194 120.400 120.200 0.009 0.000 5.234 216 E HA -0.192 4.103 4.350 -0.092 0.000 0.170 216 E C -1.365 175.246 176.600 0.019 0.000 1.556 216 E CA 0.376 56.787 56.400 0.019 0.000 1.185 216 E CB -0.852 28.865 29.700 0.028 0.000 1.023 216 E HN 0.125 nan 8.360 nan 0.000 0.337 217 L N 2.767 123.997 121.223 0.013 0.000 2.540 217 L HA 0.542 4.827 4.340 -0.092 0.000 0.256 217 L C -0.216 176.654 176.870 0.001 0.000 1.001 217 L CA -0.939 53.906 54.840 0.009 0.000 0.843 217 L CB 1.452 43.505 42.059 -0.010 0.000 1.436 217 L HN 0.231 nan 8.230 nan 0.000 0.410 218 I N 3.630 124.192 120.570 -0.013 0.000 2.396 218 I HA 0.259 4.373 4.170 -0.092 0.000 0.289 218 I C -2.161 173.959 176.117 0.004 0.000 1.056 218 I CA -1.249 60.023 61.300 -0.046 0.000 1.365 218 I CB 0.797 38.715 38.000 -0.136 0.000 1.407 218 I HN 0.245 nan 8.210 nan 0.000 0.509 219 P HA 0.214 nan 4.420 nan 0.000 0.300 219 P C -0.953 176.395 177.300 0.081 0.000 1.356 219 P CA -0.388 62.746 63.100 0.058 0.000 0.823 219 P CB 0.729 32.455 31.700 0.042 0.000 0.934 220 F N 5.474 125.436 119.950 0.019 0.000 2.347 220 F HA 0.403 4.871 4.527 -0.098 0.000 0.366 220 F C -0.823 174.997 175.800 0.032 0.000 1.107 220 F CA -1.601 56.418 58.000 0.031 0.000 1.058 220 F CB 0.675 39.704 39.000 0.048 0.000 1.236 220 F HN 0.107 nan 8.300 nan 0.000 0.456 221 L N 5.276 126.719 121.223 0.366 0.000 2.379 221 L HA 0.519 4.804 4.340 -0.092 0.000 0.269 221 L C -0.777 176.274 176.870 0.301 0.000 1.084 221 L CA 0.094 55.082 54.840 0.246 0.000 0.802 221 L CB 1.132 43.230 42.059 0.065 0.000 1.175 221 L HN 0.628 nan 8.230 nan 0.000 0.448 222 D N 3.351 123.807 120.400 0.093 0.000 2.927 222 D HA 0.368 4.953 4.640 -0.092 0.000 0.219 222 D C -1.678 174.511 176.300 -0.185 0.000 1.248 222 D CA -0.297 53.688 54.000 -0.025 0.000 0.861 222 D CB 1.702 42.453 40.800 -0.081 0.000 1.677 222 D HN 0.556 nan 8.370 nan 0.000 0.511 223 I N 2.354 122.817 120.570 -0.178 0.000 2.586 223 I HA 0.586 4.701 4.170 -0.092 0.000 0.288 223 I C -0.259 175.736 176.117 -0.203 0.000 1.147 223 I CA -0.446 60.766 61.300 -0.147 0.000 1.047 223 I CB 1.695 39.660 38.000 -0.058 0.000 1.244 223 I HN 0.474 nan 8.210 nan 0.000 0.429 224 A N 6.222 128.864 122.820 -0.296 0.000 1.997 224 A HA 0.246 4.511 4.320 -0.092 0.000 0.212 224 A C -0.172 176.979 177.584 -0.722 0.000 1.178 224 A CA 0.839 52.460 52.037 -0.693 0.000 0.698 224 A CB 0.061 18.330 19.000 -1.218 0.000 0.842 224 A HN 0.674 nan 8.150 nan 0.000 0.458 225 Y N -0.082 120.334 120.300 0.193 0.000 2.488 225 Y HA 0.481 4.977 4.550 -0.089 0.000 0.330 225 Y C -0.083 175.925 175.900 0.181 0.000 1.013 225 Y CA -0.858 57.407 58.100 0.276 0.000 1.304 225 Y CB 0.703 39.418 38.460 0.424 0.000 1.098 225 Y HN 0.133 nan 8.280 nan 0.000 0.498 226 Q N 1.899 121.776 119.800 0.128 0.000 2.274 226 Q HA 0.445 4.730 4.340 -0.092 0.000 0.256 226 Q C 0.755 176.684 176.000 -0.118 0.000 0.927 226 Q CA 0.487 56.306 55.803 0.026 0.000 0.939 226 Q CB 1.306 30.041 28.738 -0.005 0.000 1.201 226 Q HN 1.112 nan 8.270 nan 0.000 0.426 227 G N 3.473 112.233 108.800 -0.066 0.000 2.137 227 G HA2 -0.245 3.660 3.960 -0.092 0.000 0.237 227 G HA3 -0.245 3.660 3.960 -0.092 0.000 0.237 227 G C -0.116 174.675 174.900 -0.182 0.000 1.002 227 G CA -0.013 44.990 45.100 -0.162 0.000 0.702 227 G HN 0.617 nan 8.290 nan 0.000 0.515 228 F N 0.171 120.105 119.950 -0.027 0.000 2.746 228 F HA 0.390 4.860 4.527 -0.095 0.000 0.313 228 F C 2.100 177.888 175.800 -0.019 0.000 1.095 228 F CA 0.633 58.605 58.000 -0.047 0.000 1.224 228 F CB 0.281 39.263 39.000 -0.030 0.000 1.060 228 F HN 0.204 nan 8.300 nan 0.000 0.584 229 G N -0.676 108.250 108.800 0.210 0.000 2.688 229 G HA2 0.269 4.173 3.960 -0.092 0.000 0.214 229 G HA3 0.269 4.173 3.960 -0.092 0.000 0.214 229 G C 1.475 176.438 174.900 0.104 0.000 1.211 229 G CA 0.889 46.077 45.100 0.146 0.000 0.853 229 G HN 0.248 nan 8.290 nan 0.000 0.591 230 A N -1.400 121.476 122.820 0.092 0.000 2.074 230 A HA 0.672 4.937 4.320 -0.092 0.000 0.200 230 A C 0.986 178.598 177.584 0.046 0.000 1.335 230 A CA 1.340 53.416 52.037 0.067 0.000 0.922 230 A CB 0.485 19.527 19.000 0.070 0.000 0.972 230 A HN 1.466 nan 8.150 nan 0.000 0.475 234 E N 1.431 121.631 120.200 0.000 0.000 2.510 234 E HA -0.112 4.183 4.350 -0.092 0.000 0.202 234 E C 0.930 177.554 176.600 0.039 0.000 1.072 234 E CA 0.727 57.129 56.400 0.004 0.000 0.883 234 E CB -0.010 29.691 29.700 0.002 0.000 0.818 234 E HN 0.450 nan 8.360 nan 0.000 0.548 235 E N 1.648 121.880 120.200 0.053 0.000 2.001 235 E HA -0.149 4.146 4.350 -0.092 0.000 0.195 235 E C 1.585 178.253 176.600 0.112 0.000 1.002 235 E CA 0.955 57.409 56.400 0.091 0.000 0.819 235 E CB -0.370 29.371 29.700 0.069 0.000 0.769 235 E HN 0.317 nan 8.360 nan 0.000 0.454 236 D N 0.533 120.987 120.400 0.090 0.000 2.309 236 D HA -0.102 4.483 4.640 -0.092 0.000 0.212 236 D C 1.477 177.818 176.300 0.069 0.000 0.968 236 D CA 1.008 55.074 54.000 0.109 0.000 0.882 236 D CB -0.012 40.862 40.800 0.124 0.000 0.918 236 D HN 0.141 nan 8.370 nan 0.000 0.503 237 A N 0.168 123.010 122.820 0.037 0.000 2.123 237 A HA -0.108 4.157 4.320 -0.092 0.000 0.214 237 A C 1.884 179.452 177.584 -0.026 0.000 1.152 237 A CA 0.139 52.157 52.037 -0.032 0.000 0.728 237 A CB -0.611 18.349 19.000 -0.068 0.000 0.814 237 A HN 0.205 nan 8.150 nan 0.000 0.464 238 Y N 1.349 121.593 120.300 -0.094 0.000 2.038 238 Y HA -0.403 4.091 4.550 -0.093 0.000 0.266 238 Y C 2.455 178.243 175.900 -0.187 0.000 1.220 238 Y CA 1.964 60.008 58.100 -0.094 0.000 1.107 238 Y CB -1.001 37.429 38.460 -0.049 0.000 0.932 238 Y HN 0.389 nan 8.280 nan 0.000 0.500 239 A N 0.528 123.356 122.820 0.015 0.000 1.901 239 A HA -0.385 3.880 4.320 -0.092 0.000 0.227 239 A C 2.244 179.680 177.584 -0.246 0.000 1.551 239 A CA 3.580 55.396 52.037 -0.368 0.000 0.769 239 A CB -1.742 16.847 19.000 -0.684 0.000 0.845 239 A HN 0.735 nan 8.150 nan 0.000 0.481 240 I N -1.251 119.204 120.570 -0.191 0.000 2.182 240 I HA -0.385 3.729 4.170 -0.092 0.000 0.248 240 I C 2.460 178.607 176.117 0.050 0.000 1.073 240 I CA 2.262 63.522 61.300 -0.066 0.000 1.335 240 I CB -0.669 37.231 38.000 -0.166 0.000 1.031 240 I HN 0.209 nan 8.210 nan 0.000 0.420 241 R N 1.600 122.057 120.500 -0.072 0.000 2.147 241 R HA -0.098 4.187 4.340 -0.092 0.000 0.225 241 R C 2.563 178.870 176.300 0.012 0.000 1.120 241 R CA 2.012 58.097 56.100 -0.024 0.000 0.891 241 R CB -1.576 28.599 30.300 -0.210 0.000 0.822 241 R HN 0.448 nan 8.270 nan 0.000 0.433 242 A N 0.461 123.160 122.820 -0.202 0.000 2.009 242 A HA -0.226 4.038 4.320 -0.092 0.000 0.222 242 A C 2.297 179.876 177.584 -0.009 0.000 1.175 242 A CA 2.081 54.054 52.037 -0.107 0.000 0.651 242 A CB -0.914 18.034 19.000 -0.087 0.000 0.815 242 A HN 0.331 nan 8.150 nan 0.000 0.459 243 I N -0.836 119.729 120.570 -0.008 0.000 2.162 243 I HA -0.171 3.944 4.170 -0.092 0.000 0.238 243 I C 2.927 179.069 176.117 0.042 0.000 1.076 243 I CA 0.979 62.293 61.300 0.023 0.000 1.353 243 I CB -0.587 37.417 38.000 0.007 0.000 1.063 243 I HN 0.347 nan 8.210 nan 0.000 0.408 244 A N 1.081 123.956 122.820 0.091 0.000 1.819 244 A HA -0.195 4.070 4.320 -0.092 0.000 0.215 244 A C 2.416 179.983 177.584 -0.029 0.000 1.226 244 A CA 2.373 54.427 52.037 0.028 0.000 0.608 244 A CB -1.293 17.695 19.000 -0.020 0.000 0.877 244 A HN 0.488 nan 8.150 nan 0.000 0.452 245 S N 0.343 116.053 115.700 0.017 0.000 2.534 245 S HA -0.072 4.343 4.470 -0.092 0.000 0.217 245 S C 2.139 176.698 174.600 -0.068 0.000 1.097 245 S CA 1.971 60.123 58.200 -0.080 0.000 1.288 245 S CB -1.404 61.636 63.200 -0.266 0.000 1.109 245 S HN 1.532 nan 8.310 nan 0.000 0.398 246 A N 2.192 124.978 122.820 -0.056 0.000 2.082 246 A HA 0.003 4.268 4.320 -0.092 0.000 0.224 246 A C 1.928 179.503 177.584 -0.016 0.000 1.179 246 A CA 2.241 54.256 52.037 -0.038 0.000 0.670 246 A CB -2.033 16.954 19.000 -0.021 0.000 0.817 246 A HN 0.918 nan 8.150 nan 0.000 0.475 247 G N -2.259 106.537 108.800 -0.007 0.000 3.107 247 G HA2 0.348 4.253 3.960 -0.092 0.000 0.155 247 G HA3 0.348 4.253 3.960 -0.092 0.000 0.155 247 G C 0.750 175.643 174.900 -0.010 0.000 1.875 247 G CA 0.928 46.030 45.100 0.003 0.000 1.004 247 G HN 1.048 nan 8.290 nan 0.000 0.480 248 L N -1.937 119.279 121.223 -0.011 0.000 1.284 248 L HA 0.211 4.495 4.340 -0.092 0.000 0.047 248 L C -2.222 174.639 176.870 -0.014 0.000 1.584 248 L CA -0.057 54.773 54.840 -0.017 0.000 1.080 248 L CB 0.013 42.068 42.059 -0.007 0.000 2.129 248 L HN 0.421 nan 8.230 nan 0.000 0.425 249 P HA 0.700 nan 4.420 nan 0.000 0.283 249 P C -1.429 175.866 177.300 -0.008 0.000 1.278 249 P CA 0.115 63.211 63.100 -0.006 0.000 0.834 249 P CB 2.241 33.940 31.700 -0.001 0.000 1.150 250 A N 0.033 122.841 122.820 -0.021 0.000 2.441 250 A HA 0.555 4.820 4.320 -0.092 0.000 0.295 250 A C -2.493 175.045 177.584 -0.077 0.000 0.992 250 A CA -0.403 51.617 52.037 -0.027 0.000 0.603 250 A CB 0.356 19.367 19.000 0.019 0.000 1.385 250 A HN 0.565 nan 8.150 nan 0.000 0.470 251 L N 0.335 121.474 121.223 -0.141 0.000 2.737 251 L HA 0.671 4.955 4.340 -0.092 0.000 0.261 251 L C -1.539 175.107 176.870 -0.373 0.000 0.949 251 L CA -0.283 54.369 54.840 -0.314 0.000 0.952 251 L CB 1.017 42.732 42.059 -0.573 0.000 1.337 251 L HN 1.140 nan 8.230 nan 0.000 0.430 252 V N 3.548 123.346 119.914 -0.193 0.000 2.975 252 V HA 0.924 4.989 4.120 -0.092 0.000 0.318 252 V C -0.212 175.854 176.094 -0.047 0.000 1.077 252 V CA 0.258 62.501 62.300 -0.096 0.000 1.000 252 V CB 2.380 34.160 31.823 -0.072 0.000 1.066 252 V HN 1.015 nan 8.190 nan 0.000 0.452 253 S N 2.944 118.672 115.700 0.047 0.000 2.423 253 S HA 0.333 4.747 4.470 -0.092 0.000 0.213 253 S C -0.720 173.845 174.600 -0.060 0.000 1.131 253 S CA -0.702 57.535 58.200 0.062 0.000 1.155 253 S CB 0.092 63.462 63.200 0.284 0.000 1.202 253 S HN 0.808 nan 8.310 nan 0.000 0.441 254 N N 1.657 120.261 118.700 -0.160 0.000 2.399 254 N HA 0.409 5.093 4.740 -0.092 0.000 0.250 254 N C -0.337 174.915 175.510 -0.431 0.000 1.272 254 N CA -0.060 52.844 53.050 -0.244 0.000 0.928 254 N CB 0.791 39.173 38.487 -0.175 0.000 1.158 254 N HN 0.697 nan 8.380 nan 0.000 0.463 255 S N 1.683 117.162 115.700 -0.368 0.000 2.605 255 S HA 0.372 4.787 4.470 -0.092 0.000 0.308 255 S C -0.213 174.303 174.600 -0.140 0.000 1.113 255 S CA -0.697 57.293 58.200 -0.350 0.000 1.049 255 S CB 0.471 63.500 63.200 -0.286 0.000 1.001 255 S HN 0.492 nan 8.310 nan 0.000 0.480 256 F N 2.623 122.618 119.950 0.076 0.000 2.343 256 F HA 0.218 4.675 4.527 -0.116 0.000 0.286 256 F C 2.748 178.627 175.800 0.130 0.000 1.057 256 F CA 0.245 58.377 58.000 0.219 0.000 1.365 256 F CB -1.453 37.698 39.000 0.251 0.000 1.114 256 F HN 0.584 nan 8.300 nan 0.000 0.545 257 S N 0.962 116.769 115.700 0.178 0.000 2.451 257 S HA -0.326 4.088 4.470 -0.092 0.000 0.272 257 S C 2.038 176.401 174.600 -0.396 0.000 1.136 257 S CA 2.287 60.450 58.200 -0.061 0.000 1.209 257 S CB -0.463 62.760 63.200 0.038 0.000 1.130 257 S HN 0.368 nan 8.310 nan 0.000 0.440 258 K N 0.472 120.778 120.400 -0.155 0.000 2.021 258 K HA 0.153 4.417 4.320 -0.092 0.000 0.205 258 K C 2.126 178.798 176.600 0.120 0.000 1.047 258 K CA 0.911 57.183 56.287 -0.025 0.000 0.943 258 K CB -0.517 32.186 32.500 0.339 0.000 0.725 258 K HN 0.398 nan 8.250 nan 0.000 0.439 259 I N 0.402 121.081 120.570 0.182 0.000 3.010 259 I HA -0.195 3.919 4.170 -0.092 0.000 0.271 259 I C 0.689 176.724 176.117 -0.136 0.000 1.293 259 I CA 1.092 62.440 61.300 0.080 0.000 1.452 259 I CB 0.144 38.155 38.000 0.019 0.000 1.082 259 I HN 0.019 nan 8.210 nan 0.000 0.484 260 F N -0.548 119.433 119.950 0.052 0.000 2.834 260 F HA 0.263 4.743 4.527 -0.079 0.000 0.332 260 F C 1.199 176.984 175.800 -0.024 0.000 1.056 260 F CA -0.013 58.038 58.000 0.083 0.000 1.178 260 F CB 0.394 39.442 39.000 0.079 0.000 1.037 260 F HN -0.184 nan 8.300 nan 0.000 0.580 261 S N 1.021 116.717 115.700 -0.006 0.000 3.926 261 S HA -0.113 4.301 4.470 -0.092 0.000 0.478 261 S C -0.627 173.900 174.600 -0.121 0.000 0.830 261 S CA 0.606 58.711 58.200 -0.160 0.000 1.318 261 S CB -1.570 61.675 63.200 0.075 0.000 0.848 261 S HN 0.434 nan 8.310 nan 0.000 0.628 262 L N -0.572 120.450 121.223 -0.335 0.000 2.512 262 L HA 0.357 4.642 4.340 -0.092 0.000 0.291 262 L C 0.554 177.407 176.870 -0.028 0.000 1.360 262 L CA -0.917 53.886 54.840 -0.060 0.000 0.655 262 L CB -0.728 41.322 42.059 -0.014 0.000 0.968 262 L HN 0.228 nan 8.230 nan 0.000 0.517 263 Y N 0.250 120.623 120.300 0.122 0.000 2.352 263 Y HA 0.123 4.616 4.550 -0.096 0.000 0.292 263 Y C 2.270 178.219 175.900 0.082 0.000 1.136 263 Y CA 0.989 59.150 58.100 0.102 0.000 1.227 263 Y CB -1.047 37.470 38.460 0.096 0.000 0.991 263 Y HN 0.368 nan 8.280 nan 0.000 0.545 264 G N 0.239 109.232 108.800 0.322 0.000 2.446 264 G HA2 -0.253 3.652 3.960 -0.092 0.000 0.217 264 G HA3 -0.253 3.652 3.960 -0.092 0.000 0.217 264 G C 1.582 176.564 174.900 0.136 0.000 1.168 264 G CA 1.129 46.346 45.100 0.196 0.000 0.771 264 G HN 0.245 nan 8.290 nan 0.000 0.551 265 E N 0.099 120.374 120.200 0.125 0.000 2.077 265 E HA -0.036 4.258 4.350 -0.092 0.000 0.193 265 E C 0.626 177.257 176.600 0.053 0.000 0.989 265 E CA 0.167 56.620 56.400 0.089 0.000 0.800 265 E CB -0.022 29.711 29.700 0.054 0.000 0.746 265 E HN 0.306 nan 8.360 nan 0.000 0.452 266 R N -1.168 119.371 120.500 0.065 0.000 1.761 266 R HA -0.092 4.192 4.340 -0.092 0.000 0.392 266 R C -0.835 175.478 176.300 0.023 0.000 1.218 266 R CA 0.702 56.830 56.100 0.045 0.000 0.940 266 R CB -2.780 27.528 30.300 0.015 0.000 2.917 266 R HN 0.077 nan 8.270 nan 0.000 0.491 267 V N -1.275 118.683 119.914 0.074 0.000 2.789 267 V HA 0.951 5.015 4.120 -0.092 0.000 0.300 267 V C 0.160 176.350 176.094 0.160 0.000 1.184 267 V CA -0.199 62.184 62.300 0.139 0.000 0.930 267 V CB 2.581 34.524 31.823 0.200 0.000 1.041 267 V HN 1.124 nan 8.190 nan 0.000 0.430 268 G N 1.554 110.308 108.800 -0.075 0.000 2.746 268 G HA2 0.735 4.639 3.960 -0.092 0.000 0.297 268 G HA3 0.735 4.639 3.960 -0.092 0.000 0.297 268 G C -0.188 174.442 174.900 -0.450 0.000 1.426 268 G CA -0.078 44.618 45.100 -0.674 0.000 0.989 268 G HN 1.352 nan 8.290 nan 0.000 0.520 269 G N -0.865 107.479 108.800 -0.759 0.000 2.569 269 G HA2 0.661 4.566 3.960 -0.092 0.000 0.249 269 G HA3 0.661 4.566 3.960 -0.092 0.000 0.249 269 G C -0.684 174.166 174.900 -0.083 0.000 1.216 269 G CA -0.107 44.924 45.100 -0.116 0.000 0.845 269 G HN 1.572 nan 8.290 nan 0.000 0.568 270 L N -0.027 121.204 121.223 0.015 0.000 2.705 270 L HA 0.614 4.898 4.340 -0.092 0.000 0.260 270 L C -0.852 176.039 176.870 0.034 0.000 0.921 270 L CA -0.305 54.548 54.840 0.022 0.000 0.948 270 L CB 1.864 43.955 42.059 0.055 0.000 1.427 270 L HN 0.659 nan 8.230 nan 0.000 0.432 271 S N 3.378 119.086 115.700 0.014 0.000 2.626 271 S HA 0.681 5.096 4.470 -0.092 0.000 0.275 271 S C -0.593 174.024 174.600 0.028 0.000 1.175 271 S CA -0.754 57.472 58.200 0.044 0.000 0.982 271 S CB 1.168 64.432 63.200 0.106 0.000 1.093 271 S HN 0.533 nan 8.310 nan 0.000 0.472 272 V N 2.697 122.623 119.914 0.021 0.000 3.441 272 V HA 0.693 4.757 4.120 -0.092 0.000 0.300 272 V C 0.037 176.147 176.094 0.027 0.000 1.062 272 V CA -0.790 61.519 62.300 0.016 0.000 1.064 272 V CB 0.850 32.712 31.823 0.065 0.000 1.197 272 V HN 1.016 nan 8.190 nan 0.000 0.451 273 M N 1.089 120.697 119.600 0.014 0.000 2.387 273 M HA 0.429 4.854 4.480 -0.092 0.000 0.215 273 M C -1.029 175.266 176.300 -0.008 0.000 0.973 273 M CA -0.055 55.241 55.300 -0.007 0.000 0.924 273 M CB 0.811 33.389 32.600 -0.037 0.000 2.471 273 M HN 0.533 nan 8.290 nan 0.000 0.445 274 C N 1.274 120.573 119.300 -0.002 0.000 2.548 274 C HA 0.537 4.942 4.460 -0.092 0.000 0.412 274 C C 1.755 176.735 174.990 -0.016 0.000 1.588 274 C CA -0.129 58.890 59.018 0.003 0.000 1.861 274 C CB 1.536 29.287 27.740 0.018 0.000 1.983 274 C HN 1.024 nan 8.230 nan 0.000 0.497 275 E N 0.782 120.974 120.200 -0.013 0.000 2.011 275 E HA -0.030 4.265 4.350 -0.092 0.000 0.191 275 E C 0.046 176.633 176.600 -0.023 0.000 0.980 275 E CA 0.842 57.229 56.400 -0.022 0.000 0.814 275 E CB -0.753 28.938 29.700 -0.016 0.000 0.775 275 E HN 0.709 nan 8.360 nan 0.000 0.454 276 D N 1.872 122.263 120.400 -0.016 0.000 2.554 276 D HA -0.001 4.583 4.640 -0.092 0.000 0.251 276 D C 0.802 177.092 176.300 -0.017 0.000 1.213 276 D CA 0.320 54.311 54.000 -0.016 0.000 0.900 276 D CB 0.866 41.659 40.800 -0.012 0.000 1.135 276 D HN 0.106 nan 8.370 nan 0.000 0.522 277 A N 3.201 126.009 122.820 -0.019 0.000 2.139 277 A HA -0.246 4.018 4.320 -0.092 0.000 0.221 277 A C 2.019 179.596 177.584 -0.013 0.000 1.159 277 A CA 1.274 53.301 52.037 -0.018 0.000 0.662 277 A CB -0.308 18.682 19.000 -0.017 0.000 0.796 277 A HN 0.645 nan 8.150 nan 0.000 0.463 278 E N 0.355 120.547 120.200 -0.013 0.000 2.230 278 E HA -0.007 4.287 4.350 -0.092 0.000 0.192 278 E C 1.951 178.542 176.600 -0.015 0.000 0.987 278 E CA 0.985 57.377 56.400 -0.012 0.000 0.841 278 E CB -0.343 29.350 29.700 -0.012 0.000 0.783 278 E HN 0.465 nan 8.360 nan 0.000 0.481 279 A N 1.915 124.728 122.820 -0.013 0.000 1.858 279 A HA 0.001 4.265 4.320 -0.092 0.000 0.216 279 A C 2.374 179.951 177.584 -0.011 0.000 1.190 279 A CA 1.868 53.898 52.037 -0.011 0.000 0.617 279 A CB -0.925 18.073 19.000 -0.003 0.000 0.827 279 A HN 0.346 nan 8.150 nan 0.000 0.443 280 A N -0.683 122.132 122.820 -0.009 0.000 2.253 280 A HA 0.316 4.580 4.320 -0.092 0.000 0.203 280 A C 1.722 179.296 177.584 -0.016 0.000 1.272 280 A CA 1.326 53.358 52.037 -0.009 0.000 0.847 280 A CB -1.036 17.960 19.000 -0.007 0.000 0.772 280 A HN 0.684 nan 8.150 nan 0.000 0.494 281 G N 0.332 109.120 108.800 -0.020 0.000 2.763 281 G HA2 -0.011 3.894 3.960 -0.092 0.000 0.205 281 G HA3 -0.011 3.894 3.960 -0.092 0.000 0.205 281 G C 1.560 176.439 174.900 -0.035 0.000 1.137 281 G CA 0.341 45.427 45.100 -0.023 0.000 0.839 281 G HN 0.609 nan 8.290 nan 0.000 0.596 282 R N 0.484 120.961 120.500 -0.037 0.000 2.189 282 R HA 0.123 4.407 4.340 -0.092 0.000 0.223 282 R C 2.147 178.401 176.300 -0.075 0.000 1.092 282 R CA 0.749 56.819 56.100 -0.049 0.000 0.989 282 R CB -0.809 29.463 30.300 -0.047 0.000 0.876 282 R HN 0.203 nan 8.270 nan 0.000 0.457 283 V N 2.045 121.917 119.914 -0.070 0.000 2.255 283 V HA -0.249 3.816 4.120 -0.092 0.000 0.247 283 V C 2.552 178.558 176.094 -0.147 0.000 1.051 283 V CA 1.601 63.838 62.300 -0.107 0.000 1.018 283 V CB -0.492 31.309 31.823 -0.037 0.000 0.641 283 V HN 0.305 nan 8.190 nan 0.000 0.445 284 L N 0.460 121.630 121.223 -0.089 0.000 1.963 284 L HA -0.214 4.070 4.340 -0.092 0.000 0.220 284 L C 2.568 179.380 176.870 -0.097 0.000 1.076 284 L CA 2.832 57.624 54.840 -0.080 0.000 0.772 284 L CB -1.793 40.236 42.059 -0.050 0.000 0.892 284 L HN 0.459 nan 8.230 nan 0.000 0.435 285 G N -1.380 107.372 108.800 -0.080 0.000 2.469 285 G HA2 -0.314 3.590 3.960 -0.092 0.000 0.220 285 G HA3 -0.314 3.590 3.960 -0.092 0.000 0.220 285 G C 1.455 176.300 174.900 -0.092 0.000 1.136 285 G CA 0.439 45.497 45.100 -0.071 0.000 0.759 285 G HN 0.410 nan 8.290 nan 0.000 0.562 286 Q N -0.060 119.658 119.800 -0.137 0.000 2.046 286 Q HA 0.047 4.331 4.340 -0.092 0.000 0.200 286 Q C 2.873 178.733 176.000 -0.233 0.000 0.975 286 Q CA 0.845 56.544 55.803 -0.173 0.000 0.836 286 Q CB -0.380 28.188 28.738 -0.284 0.000 0.896 286 Q HN 0.551 nan 8.270 nan 0.000 0.428 287 L N 0.270 121.320 121.223 -0.289 0.000 2.005 287 L HA -0.137 4.148 4.340 -0.092 0.000 0.207 287 L C 2.385 179.179 176.870 -0.127 0.000 1.072 287 L CA 1.049 55.761 54.840 -0.213 0.000 0.744 287 L CB -0.575 41.380 42.059 -0.172 0.000 0.895 287 L HN 0.113 nan 8.230 nan 0.000 0.433 288 K N 0.166 120.501 120.400 -0.108 0.000 2.362 288 K HA -0.179 4.086 4.320 -0.092 0.000 0.202 288 K C 1.888 178.434 176.600 -0.090 0.000 1.045 288 K CA 1.222 57.457 56.287 -0.087 0.000 0.936 288 K CB -0.011 32.450 32.500 -0.066 0.000 0.747 288 K HN 0.366 nan 8.250 nan 0.000 0.467 289 A N -0.149 122.618 122.820 -0.088 0.000 1.942 289 A HA -0.008 4.257 4.320 -0.092 0.000 0.209 289 A C 1.992 179.533 177.584 -0.072 0.000 1.214 289 A CA 0.816 52.812 52.037 -0.069 0.000 0.686 289 A CB -0.195 18.776 19.000 -0.049 0.000 0.871 289 A HN 0.163 nan 8.150 nan 0.000 0.460 290 T N -0.175 114.335 114.554 -0.073 0.000 3.007 290 T HA -0.034 4.261 4.350 -0.092 0.000 0.270 290 T C 1.575 176.223 174.700 -0.086 0.000 1.107 290 T CA 1.392 63.465 62.100 -0.046 0.000 1.118 290 T CB -0.050 68.819 68.868 0.001 0.000 0.889 290 T HN 0.110 nan 8.240 nan 0.000 0.506 291 V N 0.721 120.548 119.914 -0.144 0.000 3.052 291 V HA 0.079 4.143 4.120 -0.092 0.000 0.254 291 V C 2.511 178.412 176.094 -0.322 0.000 1.100 291 V CA 0.869 62.994 62.300 -0.292 0.000 1.112 291 V CB -0.399 31.238 31.823 -0.310 0.000 0.738 291 V HN 0.291 nan 8.190 nan 0.000 0.469 292 R N 1.059 121.451 120.500 -0.180 0.000 2.092 292 R HA -0.059 4.225 4.340 -0.092 0.000 0.231 292 R C 1.437 177.670 176.300 -0.111 0.000 1.119 292 R CA 0.953 56.975 56.100 -0.130 0.000 0.970 292 R CB -0.006 30.247 30.300 -0.078 0.000 0.864 292 R HN 0.555 nan 8.270 nan 0.000 0.440 293 R N 0.182 120.626 120.500 -0.094 0.000 4.496 293 R HA 0.205 4.489 4.340 -0.092 0.000 0.211 293 R C 0.126 176.392 176.300 -0.056 0.000 1.738 293 R CA -0.051 56.014 56.100 -0.059 0.000 1.528 293 R CB -0.073 30.203 30.300 -0.039 0.000 1.414 293 R HN 0.168 nan 8.270 nan 0.000 0.812 294 N N 0.305 118.958 118.700 -0.079 0.000 2.670 294 N HA -0.064 4.621 4.740 -0.092 0.000 0.375 294 N C -0.208 175.348 175.510 0.078 0.000 0.688 294 N CA 0.288 53.333 53.050 -0.008 0.000 1.787 294 N CB 0.192 38.638 38.487 -0.068 0.000 0.939 294 N HN 0.369 nan 8.380 nan 0.000 1.817 295 Y N -0.765 119.537 120.300 0.004 0.000 2.610 295 Y HA 0.621 5.144 4.550 -0.045 0.000 0.254 295 Y C 1.078 176.982 175.900 0.008 0.000 1.110 295 Y CA 0.679 58.778 58.100 -0.001 0.000 1.238 295 Y CB 0.270 38.724 38.460 -0.011 0.000 1.322 295 Y HN 0.186 nan 8.280 nan 0.000 0.547 296 S N 0.650 116.194 115.700 -0.260 0.000 3.186 296 S HA -0.227 4.187 4.470 -0.092 0.000 0.249 296 S C 0.220 174.771 174.600 -0.082 0.000 1.453 296 S CA 1.589 59.725 58.200 -0.105 0.000 3.213 296 S CB -1.818 61.435 63.200 0.089 0.000 0.764 296 S HN 1.103 nan 8.310 nan 0.000 0.474 297 S N 2.702 118.475 115.700 0.122 0.000 2.557 297 S HA 0.775 5.190 4.470 -0.092 0.000 0.291 297 S C -2.901 171.892 174.600 0.322 0.000 1.116 297 S CA -1.293 57.018 58.200 0.185 0.000 0.992 297 S CB 2.118 65.407 63.200 0.148 0.000 1.028 297 S HN 0.442 nan 8.310 nan 0.000 0.484 298 P HA 0.209 nan 4.420 nan 0.000 0.273 298 P C -2.466 174.828 177.300 -0.011 0.000 1.252 298 P CA -0.802 62.379 63.100 0.136 0.000 0.809 298 P CB -0.599 31.151 31.700 0.083 0.000 1.017 299 P HA -0.011 nan 4.420 nan 0.000 0.271 299 P C 0.165 177.437 177.300 -0.046 0.000 1.218 299 P CA 0.022 63.087 63.100 -0.057 0.000 0.780 299 P CB 0.633 32.299 31.700 -0.057 0.000 0.901 300 N N 1.723 120.427 118.700 0.007 0.000 2.174 300 N HA -0.124 4.561 4.740 -0.092 0.000 0.191 300 N C 1.510 177.056 175.510 0.061 0.000 1.059 300 N CA 0.513 53.586 53.050 0.039 0.000 0.889 300 N CB -0.736 37.806 38.487 0.092 0.000 1.069 300 N HN 0.181 nan 8.380 nan 0.000 0.461 301 F N 1.879 121.797 119.950 -0.053 0.000 2.039 301 F HA -0.203 4.249 4.527 -0.125 0.000 0.296 301 F C 2.408 178.163 175.800 -0.075 0.000 1.119 301 F CA 2.370 60.334 58.000 -0.059 0.000 1.211 301 F CB -1.192 37.785 39.000 -0.037 0.000 0.956 301 F HN 0.336 nan 8.300 nan 0.000 0.496 302 G N -1.034 107.737 108.800 -0.048 0.000 2.681 302 G HA2 -0.315 3.589 3.960 -0.092 0.000 0.224 302 G HA3 -0.315 3.589 3.960 -0.092 0.000 0.224 302 G C 1.648 176.399 174.900 -0.247 0.000 1.100 302 G CA 1.548 46.547 45.100 -0.168 0.000 0.743 302 G HN 0.770 nan 8.290 nan 0.000 0.612 303 A N -0.436 122.230 122.820 -0.256 0.000 1.859 303 A HA 0.182 4.446 4.320 -0.092 0.000 0.212 303 A C 2.197 179.700 177.584 -0.135 0.000 1.238 303 A CA 1.617 53.468 52.037 -0.311 0.000 0.613 303 A CB -0.522 18.167 19.000 -0.519 0.000 0.904 303 A HN 0.309 nan 8.150 nan 0.000 0.457 304 Q N 0.021 119.727 119.800 -0.156 0.000 2.124 304 Q HA -0.288 3.996 4.340 -0.092 0.000 0.215 304 Q C 2.097 177.971 176.000 -0.210 0.000 1.015 304 Q CA 3.372 59.092 55.803 -0.139 0.000 0.890 304 Q CB -0.904 27.758 28.738 -0.126 0.000 0.966 304 Q HN 0.688 nan 8.270 nan 0.000 0.412 305 V N -2.202 117.487 119.914 -0.374 0.000 2.219 305 V HA -0.279 3.785 4.120 -0.092 0.000 0.248 305 V C 2.081 177.957 176.094 -0.363 0.000 1.053 305 V CA 2.136 64.191 62.300 -0.408 0.000 1.009 305 V CB -1.512 29.964 31.823 -0.578 0.000 0.636 305 V HN 0.271 nan 8.190 nan 0.000 0.445 306 V N 1.281 120.951 119.914 -0.407 0.000 2.439 306 V HA -0.214 3.850 4.120 -0.092 0.000 0.253 306 V C 2.654 178.466 176.094 -0.470 0.000 1.074 306 V CA 1.823 63.765 62.300 -0.596 0.000 1.076 306 V CB -1.957 29.542 31.823 -0.539 0.000 0.664 306 V HN 0.746 nan 8.190 nan 0.000 0.461 307 A N 0.857 123.534 122.820 -0.239 0.000 3.291 307 A HA 0.059 4.324 4.320 -0.092 0.000 0.157 307 A C 2.274 179.719 177.584 -0.232 0.000 0.779 307 A CA 1.411 53.333 52.037 -0.193 0.000 1.190 307 A CB -1.394 17.570 19.000 -0.061 0.000 0.838 307 A HN 0.896 nan 8.150 nan 0.000 0.524 308 A N -1.585 121.139 122.820 -0.159 0.000 2.354 308 A HA 0.033 4.297 4.320 -0.092 0.000 0.214 308 A C 1.677 179.163 177.584 -0.163 0.000 1.232 308 A CA 1.782 53.735 52.037 -0.140 0.000 0.699 308 A CB -1.029 17.913 19.000 -0.098 0.000 0.774 308 A HN 0.648 nan 8.150 nan 0.000 0.512 309 V N -1.014 118.762 119.914 -0.230 0.000 2.599 309 V HA -0.131 3.934 4.120 -0.092 0.000 0.245 309 V C 2.099 178.026 176.094 -0.278 0.000 1.046 309 V CA 1.834 63.988 62.300 -0.243 0.000 1.065 309 V CB -0.361 31.271 31.823 -0.317 0.000 0.703 309 V HN 0.707 nan 8.190 nan 0.000 0.464 310 L N -1.562 119.459 121.223 -0.337 0.000 2.554 310 L HA 0.283 4.567 4.340 -0.092 0.000 0.225 310 L C 1.666 178.407 176.870 -0.216 0.000 1.104 310 L CA 0.800 55.442 54.840 -0.329 0.000 0.866 310 L CB -0.756 41.054 42.059 -0.416 0.000 1.047 310 L HN 0.189 nan 8.230 nan 0.000 0.468 311 N N -0.200 118.389 118.700 -0.184 0.000 2.333 311 N HA -0.080 4.604 4.740 -0.092 0.000 0.178 311 N C 0.248 175.699 175.510 -0.098 0.000 1.018 311 N CA 0.246 53.219 53.050 -0.128 0.000 0.882 311 N CB 0.279 38.698 38.487 -0.113 0.000 0.984 311 N HN 0.206 nan 8.380 nan 0.000 0.434 312 D N 1.167 121.507 120.400 -0.100 0.000 2.411 312 D HA 0.029 4.614 4.640 -0.092 0.000 0.225 312 D C 0.714 176.976 176.300 -0.063 0.000 1.156 312 D CA -0.047 53.911 54.000 -0.070 0.000 0.874 312 D CB 0.639 41.400 40.800 -0.064 0.000 1.034 312 D HN -0.023 nan 8.370 nan 0.000 0.502 313 E N 2.783 122.954 120.200 -0.048 0.000 2.147 313 E HA -0.234 4.060 4.350 -0.092 0.000 0.199 313 E C 1.698 178.289 176.600 -0.015 0.000 1.005 313 E CA 1.198 57.578 56.400 -0.034 0.000 0.810 313 E CB -0.201 29.484 29.700 -0.025 0.000 0.736 313 E HN 0.646 nan 8.360 nan 0.000 0.460 314 A N 0.943 123.755 122.820 -0.012 0.000 1.902 314 A HA -0.147 4.118 4.320 -0.092 0.000 0.217 314 A C 2.345 179.938 177.584 0.015 0.000 1.181 314 A CA 1.315 53.354 52.037 0.002 0.000 0.623 314 A CB -0.623 18.376 19.000 -0.001 0.000 0.818 314 A HN 0.242 nan 8.150 nan 0.000 0.443 315 L N -1.316 119.907 121.223 0.001 0.000 2.313 315 L HA 0.006 4.290 4.340 -0.092 0.000 0.214 315 L C 2.366 179.265 176.870 0.048 0.000 1.119 315 L CA 1.345 56.196 54.840 0.018 0.000 0.809 315 L CB -0.410 41.633 42.059 -0.026 0.000 0.933 315 L HN 0.349 nan 8.230 nan 0.000 0.449 316 K N 0.967 121.371 120.400 0.006 0.000 2.148 316 K HA -0.079 4.185 4.320 -0.092 0.000 0.204 316 K C 2.124 178.821 176.600 0.161 0.000 1.050 316 K CA 1.029 57.331 56.287 0.025 0.000 0.942 316 K CB 0.046 32.521 32.500 -0.042 0.000 0.724 316 K HN 0.282 nan 8.250 nan 0.000 0.446 317 A N 0.478 123.360 122.820 0.103 0.000 1.826 317 A HA -0.144 4.120 4.320 -0.092 0.000 0.214 317 A C 2.087 179.733 177.584 0.104 0.000 1.212 317 A CA 1.818 53.909 52.037 0.090 0.000 0.605 317 A CB -1.309 17.719 19.000 0.047 0.000 0.861 317 A HN 0.425 nan 8.150 nan 0.000 0.447 318 S N -1.696 114.059 115.700 0.091 0.000 2.423 318 S HA -0.265 4.150 4.470 -0.092 0.000 0.238 318 S C 1.691 176.349 174.600 0.097 0.000 1.028 318 S CA 2.001 60.246 58.200 0.075 0.000 1.000 318 S CB -0.615 62.628 63.200 0.072 0.000 0.797 318 S HN 0.708 nan 8.310 nan 0.000 0.487 319 W N 1.115 122.389 121.300 -0.043 0.000 2.444 319 W HA 0.127 4.732 4.660 -0.092 0.000 0.308 319 W C 1.945 178.399 176.519 -0.109 0.000 1.183 319 W CA 0.801 58.110 57.345 -0.061 0.000 1.340 319 W CB -0.729 28.709 29.460 -0.037 0.000 1.138 319 W HN 0.332 nan 8.180 nan 0.000 0.510 320 L N 1.986 123.315 121.223 0.176 0.000 2.081 320 L HA -0.094 4.190 4.340 -0.092 0.000 0.212 320 L C 2.196 178.898 176.870 -0.280 0.000 1.080 320 L CA 2.770 57.532 54.840 -0.130 0.000 0.754 320 L CB -1.458 40.684 42.059 0.138 0.000 0.893 320 L HN 0.130 nan 8.230 nan 0.000 0.433 321 A N -0.809 121.919 122.820 -0.155 0.000 1.854 321 A HA -0.207 4.058 4.320 -0.092 0.000 0.214 321 A C 2.300 179.767 177.584 -0.195 0.000 1.192 321 A CA 1.436 53.391 52.037 -0.137 0.000 0.611 321 A CB -0.714 18.248 19.000 -0.062 0.000 0.832 321 A HN 0.577 nan 8.150 nan 0.000 0.442 322 E N -0.465 119.604 120.200 -0.218 0.000 2.023 322 E HA -0.171 4.124 4.350 -0.092 0.000 0.196 322 E C 1.904 178.288 176.600 -0.360 0.000 1.003 322 E CA 1.606 57.870 56.400 -0.225 0.000 0.809 322 E CB -0.323 29.259 29.700 -0.198 0.000 0.755 322 E HN 0.215 nan 8.360 nan 0.000 0.449 323 V N 0.953 120.479 119.914 -0.647 0.000 2.380 323 V HA -0.289 3.775 4.120 -0.092 0.000 0.251 323 V C 2.311 178.016 176.094 -0.647 0.000 1.063 323 V CA 2.546 64.330 62.300 -0.861 0.000 1.055 323 V CB -0.397 30.530 31.823 -1.494 0.000 0.657 323 V HN 0.395 nan 8.190 nan 0.000 0.455 324 E N 0.584 120.501 120.200 -0.473 0.000 2.047 324 E HA -0.243 4.051 4.350 -0.092 0.000 0.191 324 E C 2.250 178.749 176.600 -0.168 0.000 0.987 324 E CA 2.009 58.234 56.400 -0.291 0.000 0.799 324 E CB -0.619 28.958 29.700 -0.205 0.000 0.752 324 E HN 0.738 nan 8.360 nan 0.000 0.449 325 E N -0.075 120.038 120.200 -0.146 0.000 2.153 325 E HA -0.197 4.098 4.350 -0.092 0.000 0.194 325 E C 1.892 178.483 176.600 -0.015 0.000 0.988 325 E CA 1.350 57.711 56.400 -0.064 0.000 0.811 325 E CB -0.125 29.542 29.700 -0.056 0.000 0.746 325 E HN 0.343 nan 8.360 nan 0.000 0.466 326 M N 0.650 120.222 119.600 -0.046 0.000 2.108 326 M HA -0.186 4.239 4.480 -0.092 0.000 0.261 326 M C 2.602 179.027 176.300 0.208 0.000 1.066 326 M CA 1.672 57.014 55.300 0.069 0.000 1.107 326 M CB -0.838 31.737 32.600 -0.040 0.000 1.356 326 M HN 0.168 nan 8.290 nan 0.000 0.406 327 R N -0.228 120.399 120.500 0.212 0.000 2.240 327 R HA -0.021 4.263 4.340 -0.092 0.000 0.203 327 R C 1.686 178.040 176.300 0.091 0.000 1.011 327 R CA 1.122 57.360 56.100 0.231 0.000 1.007 327 R CB -0.183 30.288 30.300 0.286 0.000 0.911 327 R HN 0.165 nan 8.270 nan 0.000 0.468 328 T N 1.765 116.350 114.554 0.051 0.000 2.701 328 T HA -0.133 4.162 4.350 -0.092 0.000 0.263 328 T C 1.731 176.451 174.700 0.034 0.000 1.040 328 T CA 1.939 64.056 62.100 0.027 0.000 1.147 328 T CB -0.071 68.802 68.868 0.008 0.000 0.865 328 T HN 0.537 nan 8.240 nan 0.000 0.426 329 R N 0.940 121.469 120.500 0.049 0.000 2.075 329 R HA 0.082 4.366 4.340 -0.092 0.000 0.232 329 R C 2.365 178.685 176.300 0.033 0.000 1.126 329 R CA 1.269 57.396 56.100 0.045 0.000 0.963 329 R CB -0.851 29.489 30.300 0.067 0.000 0.858 329 R HN 0.300 nan 8.270 nan 0.000 0.435 330 I N 1.427 122.024 120.570 0.044 0.000 2.145 330 I HA -0.290 3.824 4.170 -0.092 0.000 0.244 330 I C 1.903 178.012 176.117 -0.014 0.000 1.075 330 I CA 1.601 62.899 61.300 -0.002 0.000 1.332 330 I CB -0.266 37.712 38.000 -0.037 0.000 1.033 330 I HN 0.187 nan 8.210 nan 0.000 0.410 331 L N 0.204 121.429 121.223 0.004 0.000 2.627 331 L HA 0.058 4.343 4.340 -0.092 0.000 0.233 331 L C 2.012 178.885 176.870 0.005 0.000 1.144 331 L CA 0.230 55.072 54.840 0.004 0.000 0.892 331 L CB -0.186 41.883 42.059 0.016 0.000 1.039 331 L HN 0.150 nan 8.230 nan 0.000 0.442 332 A N -1.269 121.554 122.820 0.005 0.000 2.140 332 A HA 0.134 4.398 4.320 -0.092 0.000 0.209 332 A C 2.147 179.729 177.584 -0.003 0.000 1.181 332 A CA 0.202 52.241 52.037 0.004 0.000 0.824 332 A CB 0.067 19.073 19.000 0.009 0.000 0.879 332 A HN 0.233 nan 8.150 nan 0.000 0.480 333 M N -1.250 118.345 119.600 -0.009 0.000 2.357 333 M HA 0.083 4.507 4.480 -0.092 0.000 0.266 333 M C 2.107 178.393 176.300 -0.024 0.000 1.095 333 M CA 0.910 56.199 55.300 -0.018 0.000 1.156 333 M CB -0.403 32.181 32.600 -0.027 0.000 1.365 333 M HN 0.402 nan 8.290 nan 0.000 0.447 334 R N 0.630 121.116 120.500 -0.025 0.000 2.249 334 R HA -0.127 4.157 4.340 -0.092 0.000 0.230 334 R C 2.084 178.375 176.300 -0.015 0.000 1.121 334 R CA 1.248 57.333 56.100 -0.024 0.000 0.997 334 R CB 0.055 30.346 30.300 -0.015 0.000 0.867 334 R HN 0.376 nan 8.270 nan 0.000 0.465 335 Q N -0.740 119.054 119.800 -0.011 0.000 2.259 335 Q HA -0.051 4.234 4.340 -0.092 0.000 0.201 335 Q C 1.472 177.462 176.000 -0.017 0.000 0.938 335 Q CA 0.692 56.490 55.803 -0.007 0.000 0.872 335 Q CB 0.366 29.103 28.738 -0.001 0.000 0.971 335 Q HN 0.197 nan 8.270 nan 0.000 0.494 336 E N 0.870 121.059 120.200 -0.018 0.000 2.204 336 E HA -0.068 4.226 4.350 -0.092 0.000 0.195 336 E C 1.826 178.406 176.600 -0.033 0.000 0.990 336 E CA 0.588 56.976 56.400 -0.020 0.000 0.821 336 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 336 E HN 0.198 nan 8.360 nan 0.000 0.477 337 L N -0.461 120.735 121.223 -0.045 0.000 2.240 337 L HA -0.037 4.247 4.340 -0.092 0.000 0.211 337 L C 1.870 178.651 176.870 -0.149 0.000 1.106 337 L CA 0.731 55.528 54.840 -0.073 0.000 0.793 337 L CB -0.339 41.663 42.059 -0.093 0.000 0.927 337 L HN 0.069 nan 8.230 nan 0.000 0.446 338 V N -0.898 118.949 119.914 -0.112 0.000 3.235 338 V HA -0.075 3.990 4.120 -0.092 0.000 0.259 338 V C 2.352 178.379 176.094 -0.112 0.000 1.133 338 V CA 0.759 62.981 62.300 -0.130 0.000 1.128 338 V CB -0.226 31.596 31.823 -0.001 0.000 0.757 338 V HN 0.347 nan 8.190 nan 0.000 0.469 339 K N 0.919 121.273 120.400 -0.077 0.000 2.005 339 K HA -0.005 4.259 4.320 -0.092 0.000 0.206 339 K C 1.845 178.404 176.600 -0.068 0.000 1.044 339 K CA 1.542 57.799 56.287 -0.049 0.000 0.942 339 K CB -0.298 32.185 32.500 -0.028 0.000 0.727 339 K HN 0.511 nan 8.250 nan 0.000 0.439 340 V N 0.166 120.034 119.914 -0.078 0.000 3.630 340 V HA 0.032 4.096 4.120 -0.092 0.000 0.273 340 V C 1.703 177.720 176.094 -0.128 0.000 1.248 340 V CA 0.765 63.020 62.300 -0.074 0.000 1.170 340 V CB -0.612 31.183 31.823 -0.047 0.000 0.899 340 V HN 0.143 nan 8.190 nan 0.000 0.457 341 L N -0.923 120.148 121.223 -0.253 0.000 2.547 341 L HA 0.227 4.512 4.340 -0.092 0.000 0.218 341 L C 2.301 178.884 176.870 -0.477 0.000 1.048 341 L CA 0.605 55.137 54.840 -0.513 0.000 0.859 341 L CB 0.162 41.628 42.059 -0.988 0.000 1.128 341 L HN 0.235 nan 8.230 nan 0.000 0.483 342 S N -1.051 114.493 115.700 -0.259 0.000 2.603 342 S HA -0.066 4.348 4.470 -0.092 0.000 0.229 342 S C 1.585 176.251 174.600 0.110 0.000 0.972 342 S CA 0.918 59.220 58.200 0.169 0.000 0.935 342 S CB -0.113 63.193 63.200 0.176 0.000 0.769 342 S HN 0.337 nan 8.310 nan 0.000 0.536 343 T N 0.857 115.425 114.554 0.023 0.000 3.046 343 T HA 0.104 4.399 4.350 -0.092 0.000 0.242 343 T C 1.474 176.195 174.700 0.035 0.000 1.018 343 T CA 0.241 62.355 62.100 0.024 0.000 1.131 343 T CB 0.098 68.963 68.868 -0.006 0.000 0.904 343 T HN 0.330 nan 8.240 nan 0.000 0.459 344 E N 0.829 121.041 120.200 0.019 0.000 2.442 344 E HA 0.185 4.480 4.350 -0.092 0.000 0.195 344 E C 0.386 177.044 176.600 0.097 0.000 1.030 344 E CA 0.510 56.930 56.400 0.034 0.000 0.869 344 E CB 0.361 30.059 29.700 -0.003 0.000 0.857 344 E HN 0.411 nan 8.360 nan 0.000 0.505 345 M N 1.112 120.824 119.600 0.186 0.000 3.432 345 M HA 0.133 4.557 4.480 -0.092 0.000 0.390 345 M C -2.232 174.264 176.300 0.328 0.000 1.811 345 M CA -0.961 54.509 55.300 0.284 0.000 0.536 345 M CB 1.962 34.840 32.600 0.463 0.000 1.681 345 M HN -0.217 nan 8.290 nan 0.000 0.462 346 P HA -0.140 nan 4.420 nan 0.000 0.222 346 P C 0.144 177.466 177.300 0.035 0.000 1.147 346 P CA 1.473 64.653 63.100 0.133 0.000 0.790 346 P CB -0.101 31.647 31.700 0.080 0.000 0.780 347 E N -0.356 119.850 120.200 0.010 0.000 2.304 347 E HA 0.284 4.578 4.350 -0.092 0.000 0.212 347 E C 0.464 176.993 176.600 -0.118 0.000 1.185 347 E CA -0.263 56.111 56.400 -0.042 0.000 1.326 347 E CB -0.229 29.463 29.700 -0.014 0.000 1.283 347 E HN 0.099 nan 8.360 nan 0.000 0.440 348 R N -0.138 120.204 120.500 -0.264 0.000 2.799 348 R HA 0.466 4.750 4.340 -0.092 0.000 0.270 348 R C -1.466 174.384 176.300 -0.750 0.000 1.010 348 R CA -0.835 54.973 56.100 -0.488 0.000 0.916 348 R CB 1.156 31.092 30.300 -0.607 0.000 1.228 348 R HN -0.017 nan 8.270 nan 0.000 0.469 349 N N 1.326 119.610 118.700 -0.693 0.000 2.609 349 N HA 0.238 4.923 4.740 -0.092 0.000 0.234 349 N C -0.907 174.152 175.510 -0.752 0.000 1.001 349 N CA -0.135 52.502 53.050 -0.689 0.000 0.926 349 N CB 0.493 38.591 38.487 -0.650 0.000 1.130 349 N HN 0.390 nan 8.380 nan 0.000 0.510 350 F N -0.110 119.727 119.950 -0.187 0.000 2.692 350 F HA 0.182 4.654 4.527 -0.093 0.000 0.303 350 F C 1.215 176.936 175.800 -0.131 0.000 1.114 350 F CA -0.313 57.623 58.000 -0.106 0.000 1.361 350 F CB 0.111 39.086 39.000 -0.042 0.000 1.063 350 F HN 0.326 nan 8.300 nan 0.000 0.550 351 D N -0.506 119.781 120.400 -0.188 0.000 2.178 351 D HA -0.192 4.392 4.640 -0.092 0.000 0.201 351 D C 1.915 178.196 176.300 -0.030 0.000 0.980 351 D CA 1.417 55.335 54.000 -0.136 0.000 0.842 351 D CB -0.397 40.265 40.800 -0.229 0.000 0.948 351 D HN 0.227 nan 8.370 nan 0.000 0.472 352 Y N 0.632 120.976 120.300 0.073 0.000 2.097 352 Y HA -0.093 4.402 4.550 -0.093 0.000 0.282 352 Y C 2.165 178.126 175.900 0.103 0.000 1.152 352 Y CA 0.629 58.782 58.100 0.088 0.000 1.136 352 Y CB -1.093 37.425 38.460 0.096 0.000 0.975 352 Y HN -0.031 nan 8.280 nan 0.000 0.498 353 L N -0.965 120.424 121.223 0.276 0.000 2.599 353 L HA 0.022 4.307 4.340 -0.092 0.000 0.230 353 L C 1.891 178.826 176.870 0.110 0.000 1.141 353 L CA 0.385 55.331 54.840 0.175 0.000 0.877 353 L CB -0.591 41.559 42.059 0.152 0.000 1.009 353 L HN 0.200 nan 8.230 nan 0.000 0.447 354 L N 0.026 121.314 121.223 0.108 0.000 2.071 354 L HA -0.089 4.195 4.340 -0.092 0.000 0.201 354 L C 2.101 179.009 176.870 0.064 0.000 1.076 354 L CA 1.458 56.339 54.840 0.070 0.000 0.755 354 L CB -0.155 41.940 42.059 0.059 0.000 0.915 354 L HN 0.430 nan 8.230 nan 0.000 0.445 355 N N -0.843 117.904 118.700 0.078 0.000 2.106 355 N HA -0.169 4.515 4.740 -0.092 0.000 0.188 355 N C 0.391 175.948 175.510 0.079 0.000 1.029 355 N CA 0.222 53.316 53.050 0.073 0.000 0.848 355 N CB -0.329 38.206 38.487 0.078 0.000 1.007 355 N HN 0.230 nan 8.380 nan 0.000 0.423 356 Q N 1.808 121.668 119.800 0.100 0.000 2.851 356 Q HA -0.103 4.181 4.340 -0.092 0.000 0.319 356 Q C -0.398 175.640 176.000 0.063 0.000 1.225 356 Q CA 0.603 56.464 55.803 0.096 0.000 1.110 356 Q CB -0.055 28.749 28.738 0.109 0.000 1.128 356 Q HN 0.416 nan 8.270 nan 0.000 0.440 357 R N 0.887 121.427 120.500 0.067 0.000 2.541 357 R HA 0.725 5.009 4.340 -0.092 0.000 0.263 357 R C 0.560 176.873 176.300 0.022 0.000 1.112 357 R CA -0.192 55.935 56.100 0.046 0.000 1.170 357 R CB 0.652 30.994 30.300 0.071 0.000 1.167 357 R HN 0.679 nan 8.270 nan 0.000 0.582 358 G N -0.119 108.665 108.800 -0.027 0.000 2.498 358 G HA2 -0.213 3.691 3.960 -0.092 0.000 0.651 358 G HA3 -0.213 3.691 3.960 -0.092 0.000 0.651 358 G C -0.151 174.562 174.900 -0.312 0.000 1.284 358 G CA -0.088 44.940 45.100 -0.120 0.000 0.950 358 G HN 0.649 nan 8.290 nan 0.000 0.511 359 M N -0.698 118.545 119.600 -0.596 0.000 2.495 359 M HA 0.544 4.969 4.480 -0.092 0.000 0.237 359 M C -0.584 175.154 176.300 -0.936 0.000 1.131 359 M CA 0.495 55.279 55.300 -0.859 0.000 1.032 359 M CB 0.031 31.857 32.600 -1.291 0.000 1.513 359 M HN 0.314 nan 8.290 nan 0.000 0.488 360 F N -0.514 119.273 119.950 -0.272 0.000 2.539 360 F HA 0.465 4.935 4.527 -0.095 0.000 0.318 360 F C -0.501 175.220 175.800 -0.131 0.000 1.135 360 F CA -0.806 57.085 58.000 -0.183 0.000 0.915 360 F CB 2.022 40.901 39.000 -0.201 0.000 1.176 360 F HN -0.245 nan 8.300 nan 0.000 0.440 361 S N 2.016 117.783 115.700 0.113 0.000 2.538 361 S HA 0.493 4.908 4.470 -0.092 0.000 0.288 361 S C -1.643 173.060 174.600 0.172 0.000 1.108 361 S CA -0.630 57.620 58.200 0.083 0.000 0.971 361 S CB 1.370 64.589 63.200 0.032 0.000 1.041 361 S HN 0.362 nan 8.310 nan 0.000 0.483 362 Y N 2.434 122.685 120.300 -0.082 0.000 2.308 362 Y HA 0.271 4.766 4.550 -0.092 0.000 0.329 362 Y C 1.957 177.860 175.900 0.005 0.000 1.111 362 Y CA -0.809 57.244 58.100 -0.078 0.000 1.179 362 Y CB 1.104 39.438 38.460 -0.210 0.000 1.201 362 Y HN 0.843 nan 8.280 nan 0.000 0.483 363 T N -1.067 113.469 114.554 -0.031 0.000 3.044 363 T HA 0.197 4.492 4.350 -0.092 0.000 0.255 363 T C 1.280 175.985 174.700 0.007 0.000 1.073 363 T CA 0.406 62.490 62.100 -0.027 0.000 1.125 363 T CB -0.270 68.535 68.868 -0.106 0.000 0.908 363 T HN 1.083 nan 8.240 nan 0.000 0.480 364 G N 1.728 110.502 108.800 -0.044 0.000 2.256 364 G HA2 -0.152 3.753 3.960 -0.092 0.000 0.272 364 G HA3 -0.152 3.753 3.960 -0.092 0.000 0.272 364 G C -0.287 174.601 174.900 -0.020 0.000 1.076 364 G CA 0.150 45.254 45.100 0.007 0.000 0.882 364 G HN 0.696 nan 8.290 nan 0.000 0.497 365 L N 0.159 121.344 121.223 -0.064 0.000 2.354 365 L HA 0.735 5.019 4.340 -0.092 0.000 0.269 365 L C 0.992 177.834 176.870 -0.048 0.000 1.005 365 L CA -0.807 54.011 54.840 -0.037 0.000 0.819 365 L CB 2.017 44.059 42.059 -0.027 0.000 1.311 365 L HN 0.347 nan 8.230 nan 0.000 0.423 366 S N 0.564 116.251 115.700 -0.021 0.000 2.579 366 S HA 0.275 4.689 4.470 -0.092 0.000 0.275 366 S C 1.243 175.833 174.600 -0.017 0.000 1.345 366 S CA -0.115 58.075 58.200 -0.018 0.000 1.031 366 S CB 1.536 64.734 63.200 -0.004 0.000 0.892 366 S HN 0.776 nan 8.310 nan 0.000 0.529 367 A N 2.433 125.243 122.820 -0.016 0.000 2.042 367 A HA -0.023 4.241 4.320 -0.092 0.000 0.222 367 A C 2.314 179.900 177.584 0.004 0.000 1.167 367 A CA 2.009 54.040 52.037 -0.009 0.000 0.649 367 A CB -1.574 17.424 19.000 -0.003 0.000 0.809 367 A HN 1.316 nan 8.150 nan 0.000 0.457 368 A N -0.486 122.338 122.820 0.007 0.000 1.841 368 A HA -0.206 4.059 4.320 -0.092 0.000 0.214 368 A C 2.092 179.689 177.584 0.023 0.000 1.195 368 A CA 1.517 53.563 52.037 0.016 0.000 0.611 368 A CB -0.680 18.329 19.000 0.015 0.000 0.835 368 A HN 0.646 nan 8.150 nan 0.000 0.443 369 Q N -0.147 119.665 119.800 0.020 0.000 2.096 369 Q HA -0.203 4.082 4.340 -0.092 0.000 0.208 369 Q C 2.186 178.205 176.000 0.031 0.000 0.993 369 Q CA 2.013 57.833 55.803 0.029 0.000 0.862 369 Q CB -0.813 27.937 28.738 0.020 0.000 0.915 369 Q HN 0.501 nan 8.270 nan 0.000 0.416 370 V N 2.112 122.036 119.914 0.016 0.000 2.233 370 V HA -0.271 3.793 4.120 -0.092 0.000 0.247 370 V C 1.963 178.069 176.094 0.020 0.000 1.050 370 V CA 2.166 64.475 62.300 0.015 0.000 1.010 370 V CB -0.719 31.108 31.823 0.007 0.000 0.637 370 V HN 0.336 nan 8.190 nan 0.000 0.444 371 D N -0.318 120.096 120.400 0.024 0.000 2.172 371 D HA -0.255 4.330 4.640 -0.092 0.000 0.196 371 D C 2.299 178.617 176.300 0.029 0.000 0.999 371 D CA 1.855 55.870 54.000 0.025 0.000 0.856 371 D CB -0.203 40.613 40.800 0.027 0.000 0.934 371 D HN 0.426 nan 8.370 nan 0.000 0.453 372 R N 0.715 121.248 120.500 0.055 0.000 2.083 372 R HA -0.165 4.120 4.340 -0.092 0.000 0.237 372 R C 2.437 178.838 176.300 0.168 0.000 1.137 372 R CA 1.109 57.267 56.100 0.097 0.000 0.951 372 R CB -0.292 30.090 30.300 0.136 0.000 0.851 372 R HN 0.124 nan 8.270 nan 0.000 0.434 373 L N 0.822 122.148 121.223 0.172 0.000 2.109 373 L HA -0.042 4.243 4.340 -0.092 0.000 0.207 373 L C 2.535 179.402 176.870 -0.004 0.000 1.086 373 L CA 1.476 56.454 54.840 0.230 0.000 0.760 373 L CB -0.419 41.661 42.059 0.036 0.000 0.910 373 L HN 0.211 nan 8.230 nan 0.000 0.437 374 R N -0.151 120.271 120.500 -0.129 0.000 2.357 374 R HA -0.070 4.214 4.340 -0.092 0.000 0.202 374 R C 1.364 177.515 176.300 -0.247 0.000 1.047 374 R CA 1.321 57.191 56.100 -0.384 0.000 1.034 374 R CB -0.265 29.929 30.300 -0.176 0.000 0.875 374 R HN 0.432 nan 8.270 nan 0.000 0.473 375 E N -0.737 119.400 120.200 -0.104 0.000 2.717 375 E HA 0.062 4.356 4.350 -0.092 0.000 0.204 375 E C 1.077 177.629 176.600 -0.080 0.000 0.911 375 E CA -0.081 56.285 56.400 -0.056 0.000 1.370 375 E CB 0.266 29.952 29.700 -0.023 0.000 1.315 375 E HN 0.305 nan 8.360 nan 0.000 0.643 376 E N 0.465 120.610 120.200 -0.090 0.000 2.004 376 E HA -0.103 4.192 4.350 -0.092 0.000 0.192 376 E C 1.745 178.147 176.600 -0.329 0.000 0.987 376 E CA 1.222 57.456 56.400 -0.277 0.000 0.822 376 E CB -0.059 29.351 29.700 -0.484 0.000 0.779 376 E HN 0.131 nan 8.360 nan 0.000 0.458 377 F N -0.620 119.267 119.950 -0.106 0.000 2.335 377 F HA 0.235 4.707 4.527 -0.093 0.000 0.296 377 F C 1.529 177.261 175.800 -0.113 0.000 1.091 377 F CA 0.739 58.673 58.000 -0.109 0.000 1.399 377 F CB 0.038 38.962 39.000 -0.127 0.000 1.067 377 F HN 0.194 nan 8.300 nan 0.000 0.520 378 G N 0.828 109.646 108.800 0.029 0.000 2.309 378 G HA2 -0.061 3.844 3.960 -0.092 0.000 0.183 378 G HA3 -0.061 3.844 3.960 -0.092 0.000 0.183 378 G C -0.683 174.112 174.900 -0.175 0.000 1.063 378 G CA -0.236 44.793 45.100 -0.118 0.000 0.768 378 G HN 0.241 nan 8.290 nan 0.000 0.490 379 V N -0.103 119.658 119.914 -0.256 0.000 2.350 379 V HA 0.648 4.713 4.120 -0.092 0.000 0.285 379 V C -0.250 175.712 176.094 -0.220 0.000 1.014 379 V CA -1.509 60.728 62.300 -0.104 0.000 0.831 379 V CB 0.397 32.243 31.823 0.039 0.000 1.000 379 V HN 0.279 nan 8.190 nan 0.000 0.433 380 Y N 5.988 126.382 120.300 0.157 0.000 2.328 380 Y HA 0.845 5.340 4.550 -0.092 0.000 0.337 380 Y C -0.096 175.856 175.900 0.087 0.000 1.008 380 Y CA -0.983 57.194 58.100 0.129 0.000 1.129 380 Y CB 1.320 39.880 38.460 0.166 0.000 1.185 380 Y HN 0.584 nan 8.280 nan 0.000 0.476 381 L N 2.144 123.474 121.223 0.177 0.000 2.600 381 L HA 0.544 4.828 4.340 -0.092 0.000 0.257 381 L C -0.391 176.525 176.870 0.077 0.000 1.048 381 L CA -1.079 53.827 54.840 0.110 0.000 0.869 381 L CB 1.197 43.288 42.059 0.054 0.000 1.482 381 L HN 0.515 nan 8.230 nan 0.000 0.408 382 I N 1.070 121.671 120.570 0.052 0.000 3.205 382 I HA -0.018 4.097 4.170 -0.092 0.000 0.287 382 I C 1.185 177.297 176.117 -0.008 0.000 1.266 382 I CA 0.523 61.838 61.300 0.025 0.000 1.378 382 I CB 1.325 39.335 38.000 0.017 0.000 1.347 382 I HN 0.930 nan 8.210 nan 0.000 0.603 383 A N 4.292 127.107 122.820 -0.007 0.000 2.346 383 A HA 0.162 4.426 4.320 -0.092 0.000 0.242 383 A C 1.195 178.747 177.584 -0.053 0.000 1.323 383 A CA 0.456 52.483 52.037 -0.017 0.000 0.940 383 A CB -0.303 18.698 19.000 0.002 0.000 0.943 383 A HN 0.740 nan 8.150 nan 0.000 0.501 384 S N -2.911 112.717 115.700 -0.120 0.000 2.648 384 S HA 0.426 4.841 4.470 -0.092 0.000 0.270 384 S C 1.239 175.550 174.600 -0.481 0.000 1.082 384 S CA 0.624 58.692 58.200 -0.220 0.000 1.116 384 S CB 0.864 63.981 63.200 -0.137 0.000 1.040 384 S HN 1.239 nan 8.310 nan 0.000 0.572 385 G N 2.134 110.657 108.800 -0.461 0.000 3.709 385 G HA2 -0.113 3.792 3.960 -0.092 0.000 0.196 385 G HA3 -0.113 3.792 3.960 -0.092 0.000 0.196 385 G C 0.135 174.829 174.900 -0.343 0.000 1.177 385 G CA -0.208 44.596 45.100 -0.492 0.000 0.906 385 G HN 0.432 nan 8.290 nan 0.000 0.416 386 R N 1.705 121.996 120.500 -0.348 0.000 2.767 386 R HA 0.323 4.607 4.340 -0.092 0.000 0.264 386 R C 0.154 176.513 176.300 0.099 0.000 0.987 386 R CA 1.361 57.552 56.100 0.152 0.000 1.114 386 R CB 0.012 30.509 30.300 0.327 0.000 0.976 386 R HN 0.991 nan 8.270 nan 0.000 0.437 387 M N 2.718 122.432 119.600 0.189 0.000 2.822 387 M HA 0.121 4.546 4.480 -0.092 0.000 0.275 387 M C -1.954 174.441 176.300 0.158 0.000 1.084 387 M CA -0.805 54.585 55.300 0.151 0.000 0.814 387 M CB 0.863 33.489 32.600 0.042 0.000 1.693 387 M HN 0.691 nan 8.290 nan 0.000 0.531 388 C N 3.489 122.833 119.300 0.073 0.000 2.459 388 C HA 0.435 4.839 4.460 -0.092 0.000 0.358 388 C C 1.778 176.676 174.990 -0.153 0.000 1.162 388 C CA -0.128 58.809 59.018 -0.135 0.000 1.559 388 C CB -1.369 26.328 27.740 -0.072 0.000 2.132 388 C HN 0.557 nan 8.230 nan 0.000 0.536 389 V N 5.383 125.165 119.914 -0.219 0.000 2.688 389 V HA -0.184 3.880 4.120 -0.092 0.000 0.256 389 V C 2.362 178.357 176.094 -0.166 0.000 1.084 389 V CA 2.286 64.484 62.300 -0.170 0.000 1.103 389 V CB -1.088 30.625 31.823 -0.182 0.000 0.688 389 V HN 0.990 nan 8.190 nan 0.000 0.480 390 A N 0.491 123.178 122.820 -0.221 0.000 2.095 390 A HA 0.278 4.542 4.320 -0.092 0.000 0.212 390 A C 2.173 179.676 177.584 -0.135 0.000 1.162 390 A CA 0.812 52.726 52.037 -0.204 0.000 0.753 390 A CB -0.524 18.314 19.000 -0.270 0.000 0.840 390 A HN 0.519 nan 8.150 nan 0.000 0.468 391 G N 0.002 108.779 108.800 -0.038 0.000 2.843 391 G HA2 0.236 4.140 3.960 -0.092 0.000 0.205 391 G HA3 0.236 4.140 3.960 -0.092 0.000 0.205 391 G C 0.578 175.458 174.900 -0.033 0.000 1.160 391 G CA 0.184 45.333 45.100 0.082 0.000 0.819 391 G HN 0.415 nan 8.290 nan 0.000 0.516 392 L N -1.203 119.989 121.223 -0.051 0.000 2.635 392 L HA 0.645 4.930 4.340 -0.092 0.000 0.250 392 L C 0.193 177.030 176.870 -0.056 0.000 1.117 392 L CA -1.208 53.607 54.840 -0.040 0.000 0.834 392 L CB 1.135 43.178 42.059 -0.027 0.000 1.544 392 L HN 0.164 nan 8.230 nan 0.000 0.511 393 N N -2.545 116.135 118.700 -0.034 0.000 4.454 393 N HA -0.026 4.658 4.740 -0.092 0.000 0.201 393 N C 0.005 175.506 175.510 -0.015 0.000 1.131 393 N CA 0.222 53.254 53.050 -0.031 0.000 0.964 393 N CB 0.408 38.869 38.487 -0.043 0.000 1.579 393 N HN 0.556 nan 8.380 nan 0.000 0.573 394 T N -0.134 114.414 114.554 -0.011 0.000 3.003 394 T HA -0.073 4.221 4.350 -0.092 0.000 0.270 394 T C 1.556 176.252 174.700 -0.006 0.000 1.153 394 T CA 1.386 63.483 62.100 -0.006 0.000 1.089 394 T CB -0.413 68.453 68.868 -0.004 0.000 0.838 394 T HN 0.624 nan 8.240 nan 0.000 0.562 395 A N 2.522 125.337 122.820 -0.008 0.000 1.898 395 A HA -0.027 4.238 4.320 -0.092 0.000 0.214 395 A C 2.329 179.911 177.584 -0.003 0.000 1.183 395 A CA 0.971 53.004 52.037 -0.007 0.000 0.622 395 A CB -0.280 18.713 19.000 -0.011 0.000 0.824 395 A HN 0.612 nan 8.150 nan 0.000 0.444 396 N N 0.048 118.748 118.700 0.001 0.000 2.288 396 N HA 0.016 4.700 4.740 -0.092 0.000 0.199 396 N C 1.580 177.100 175.510 0.016 0.000 1.043 396 N CA 1.293 54.351 53.050 0.014 0.000 0.947 396 N CB -0.763 37.741 38.487 0.027 0.000 1.140 396 N HN 0.115 nan 8.380 nan 0.000 0.490 397 V N 1.883 121.815 119.914 0.030 0.000 2.378 397 V HA -0.445 3.619 4.120 -0.092 0.000 0.169 397 V C 2.404 178.515 176.094 0.029 0.000 0.985 397 V CA 2.814 65.139 62.300 0.041 0.000 1.533 397 V CB -1.700 30.133 31.823 0.016 0.000 1.063 397 V HN 0.419 nan 8.190 nan 0.000 0.467 398 Q N -0.368 119.431 119.800 -0.002 0.000 2.030 398 Q HA -0.217 4.067 4.340 -0.092 0.000 0.204 398 Q C 2.393 178.356 176.000 -0.060 0.000 0.986 398 Q CA 2.165 57.952 55.803 -0.027 0.000 0.843 398 Q CB -0.410 28.314 28.738 -0.023 0.000 0.904 398 Q HN 0.757 nan 8.270 nan 0.000 0.420 399 R N 0.902 121.374 120.500 -0.048 0.000 2.159 399 R HA -0.155 4.130 4.340 -0.092 0.000 0.237 399 R C 1.730 177.944 176.300 -0.142 0.000 1.131 399 R CA 1.628 57.690 56.100 -0.063 0.000 0.982 399 R CB -0.110 30.174 30.300 -0.026 0.000 0.868 399 R HN 0.277 nan 8.270 nan 0.000 0.453 400 V N -0.007 119.816 119.914 -0.152 0.000 2.379 400 V HA 0.026 4.090 4.120 -0.092 0.000 0.243 400 V C 2.662 178.227 176.094 -0.882 0.000 1.035 400 V CA 1.187 63.280 62.300 -0.345 0.000 1.035 400 V CB -1.287 30.606 31.823 0.117 0.000 0.673 400 V HN 0.395 nan 8.190 nan 0.000 0.457 401 A N 1.266 123.911 122.820 -0.292 0.000 1.909 401 A HA -0.364 3.901 4.320 -0.092 0.000 0.221 401 A C 2.246 179.573 177.584 -0.429 0.000 1.223 401 A CA 2.955 54.906 52.037 -0.144 0.000 0.658 401 A CB -0.722 18.255 19.000 -0.039 0.000 0.831 401 A HN 0.648 nan 8.150 nan 0.000 0.462 402 K N -0.493 119.677 120.400 -0.384 0.000 2.365 402 K HA 0.209 4.474 4.320 -0.092 0.000 0.199 402 K C 2.148 178.456 176.600 -0.486 0.000 1.045 402 K CA 0.626 56.729 56.287 -0.307 0.000 0.962 402 K CB -0.236 32.170 32.500 -0.156 0.000 0.759 402 K HN 0.488 nan 8.250 nan 0.000 0.469 403 A N 1.531 123.819 122.820 -0.886 0.000 1.858 403 A HA -0.145 4.120 4.320 -0.092 0.000 0.216 403 A C 1.903 178.829 177.584 -1.096 0.000 1.190 403 A CA 1.352 52.640 52.037 -1.249 0.000 0.617 403 A CB -0.653 17.585 19.000 -1.270 0.000 0.827 403 A HN 0.291 nan 8.150 nan 0.000 0.443 404 F N -0.162 119.564 119.950 -0.374 0.000 2.187 404 F HA 0.257 4.728 4.527 -0.092 0.000 0.295 404 F C 2.602 178.316 175.800 -0.144 0.000 1.091 404 F CA 0.343 58.197 58.000 -0.244 0.000 1.308 404 F CB -1.103 37.803 39.000 -0.156 0.000 1.030 404 F HN 0.170 nan 8.300 nan 0.000 0.487 405 A N 0.592 123.424 122.820 0.020 0.000 2.131 405 A HA 0.023 4.288 4.320 -0.092 0.000 0.220 405 A C 2.313 179.898 177.584 0.002 0.000 1.158 405 A CA 1.626 53.691 52.037 0.045 0.000 0.665 405 A CB -1.125 17.876 19.000 0.001 0.000 0.795 405 A HN 0.419 nan 8.150 nan 0.000 0.460 406 A N -0.605 122.163 122.820 -0.087 0.000 1.878 406 A HA 0.173 4.437 4.320 -0.092 0.000 0.213 406 A C 2.154 179.746 177.584 0.013 0.000 1.192 406 A CA 1.265 53.281 52.037 -0.035 0.000 0.619 406 A CB -0.797 18.172 19.000 -0.051 0.000 0.837 406 A HN 0.418 nan 8.150 nan 0.000 0.446 407 V N 1.309 121.203 119.914 -0.032 0.000 2.233 407 V HA -0.224 3.841 4.120 -0.092 0.000 0.247 407 V C 1.819 177.942 176.094 0.049 0.000 1.050 407 V CA 1.938 64.254 62.300 0.027 0.000 1.010 407 V CB -1.488 30.340 31.823 0.009 0.000 0.637 407 V HN 0.709 nan 8.190 nan 0.000 0.444 408 M N 0.000 119.636 119.600 0.059 0.000 2.572 408 M HA 0.000 4.425 4.480 -0.092 0.000 0.227 408 M CA 0.000 55.341 55.300 0.069 0.000 0.988 408 M CB 0.000 32.656 32.600 0.093 0.000 1.302 408 M HN 0.000 nan 8.290 nan 0.000 0.411