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_A 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 -0.046 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 4.894 4.527 -0.011 0.000 0.337 6 F C 0.886 176.691 175.800 0.008 0.000 1.182 6 F CA -0.398 57.606 58.000 0.007 0.000 1.279 6 F CB -0.166 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 4.450 4.340 -0.013 0.000 0.236 7 Q C 0.921 176.946 176.000 0.041 0.000 0.842 7 Q CA 0.186 55.986 55.803 -0.004 0.000 0.945 7 Q CB -0.061 28.639 28.738 -0.064 0.000 1.122 7 Q HN 0.518 nan 8.270 nan 0.000 0.506 8 K N 1.277 121.713 120.400 0.060 0.000 2.574 8 K HA 0.062 4.374 4.320 -0.013 0.000 0.193 8 K C 0.136 176.777 176.600 0.068 0.000 1.035 8 K CA 0.148 56.467 56.287 0.054 0.000 0.982 8 K CB -0.122 32.410 32.500 0.053 0.000 0.795 8 K HN 0.086 nan 8.250 nan 0.000 0.491 9 V N 2.434 122.404 119.914 0.093 0.000 2.357 9 V HA -0.061 4.051 4.120 -0.013 0.000 0.239 9 V C 0.175 176.318 176.094 0.082 0.000 1.168 9 V CA -0.086 62.273 62.300 0.098 0.000 1.262 9 V CB -0.783 31.117 31.823 0.127 0.000 1.314 9 V HN 0.171 nan 8.190 nan 0.000 0.486 10 D N 3.457 123.902 120.400 0.075 0.000 2.455 10 D HA 0.319 4.951 4.640 -0.013 0.000 0.241 10 D C 0.593 176.950 176.300 0.094 0.000 1.138 10 D CA 0.376 54.414 54.000 0.064 0.000 0.877 10 D CB 1.694 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 3.451 126.315 122.820 0.073 0.000 2.462 11 A HA 0.085 4.397 4.320 -0.013 0.000 0.243 11 A C -0.464 177.190 177.584 0.117 0.000 1.076 11 A CA 0.044 52.138 52.037 0.096 0.000 0.773 11 A CB 0.198 19.234 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 4.953 4.550 -0.007 0.000 0.323 12 Y C 1.371 177.270 175.900 -0.002 0.000 1.224 12 Y CA 0.568 58.667 58.100 -0.000 0.000 1.241 12 Y CB 1.614 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 2.778 125.565 122.820 -0.056 0.000 1.933 13 A HA 0.217 4.530 4.320 -0.013 0.000 0.218 13 A C 1.734 179.364 177.584 0.076 0.000 1.175 13 A CA 1.781 53.807 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 -1.233 107.685 108.800 0.197 0.000 2.728 14 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.269 14 G HA3 -0.204 3.748 3.960 -0.013 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 1.968 122.400 120.400 0.053 0.000 2.363 15 D HA 0.486 5.118 4.640 -0.013 0.000 0.258 15 D C -1.522 174.792 176.300 0.023 0.000 1.259 15 D CA -0.943 53.073 54.000 0.028 0.000 0.921 15 D CB 1.740 42.551 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 0.351 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 -4.710 115.870 120.570 0.017 0.000 3.883 17 I HA 0.165 4.327 4.170 -0.013 0.000 0.326 17 I C 1.617 177.750 176.117 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 0.014 121.251 121.223 0.023 0.000 2.616 18 L HA 0.308 4.640 4.340 -0.013 0.000 0.229 18 L C 1.765 178.649 176.870 0.024 0.000 1.110 18 L CA 1.235 56.087 54.840 0.020 0.000 0.884 18 L CB -0.630 41.439 42.059 0.017 0.000 1.115 18 L HN 0.098 nan 8.230 nan 0.000 0.481 19 T N -0.119 114.454 114.554 0.031 0.000 2.995 19 T HA -0.004 4.339 4.350 -0.013 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 -0.004 121.254 121.223 0.058 0.000 2.465 20 L HA 0.045 4.377 4.340 -0.013 0.000 0.224 20 L C 2.213 179.103 176.870 0.034 0.000 1.145 20 L CA 0.404 55.298 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 -0.733 118.872 119.600 0.007 0.000 2.319 21 M HA -0.102 4.370 4.480 -0.013 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 32.340 32.600 -0.024 0.000 1.395 21 M HN 0.111 nan 8.290 nan 0.000 0.435 22 E N -0.699 119.518 120.200 0.029 0.000 2.033 22 E HA -0.069 4.273 4.350 -0.013 0.000 0.189 22 E C 2.073 178.703 176.600 0.051 0.000 0.979 22 E CA 0.563 56.987 56.400 0.041 0.000 0.802 22 E CB -0.579 29.144 29.700 0.038 0.000 0.763 22 E HN 0.293 nan 8.360 nan 0.000 0.449 23 R N 0.416 120.958 120.500 0.070 0.000 2.226 23 R HA -0.141 4.191 4.340 -0.013 0.000 0.246 23 R C 2.030 178.373 176.300 0.072 0.000 1.161 23 R CA 0.749 56.917 56.100 0.114 0.000 0.997 23 R CB -0.547 29.881 30.300 0.214 0.000 0.870 23 R HN 0.207 nan 8.270 nan 0.000 0.465 24 F N 0.941 120.709 119.950 -0.303 0.000 2.104 24 F HA -0.016 4.505 4.527 -0.010 0.000 0.288 24 F C 1.996 177.665 175.800 -0.218 0.000 1.107 24 F CA 1.182 58.840 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 0.052 120.601 120.400 0.248 0.000 2.286 25 K HA -0.166 4.146 4.320 -0.013 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 0.728 120.919 120.200 -0.014 0.000 2.140 26 E HA -0.056 4.286 4.350 -0.013 0.000 0.191 26 E C 0.082 176.658 176.600 -0.040 0.000 0.973 26 E CA 0.442 56.833 56.400 -0.016 0.000 0.829 26 E CB -0.186 29.521 29.700 0.012 0.000 0.781 26 E HN 0.180 nan 8.360 nan 0.000 0.466 27 D N 2.670 123.035 120.400 -0.058 0.000 2.358 27 D HA 0.060 4.692 4.640 -0.013 0.000 0.258 27 D C -2.437 173.794 176.300 -0.115 0.000 1.223 27 D CA -1.876 52.094 54.000 -0.049 0.000 0.886 27 D CB 0.891 41.707 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 -0.779 176.472 177.300 -0.083 0.000 1.321 28 P CA -0.248 62.801 63.100 -0.084 0.000 0.790 28 P CB 0.830 32.498 31.700 -0.053 0.000 0.897 29 R N 1.274 121.711 120.500 -0.105 0.000 3.006 29 R HA 0.697 5.029 4.340 -0.013 0.000 0.261 29 R C -0.275 175.979 176.300 -0.076 0.000 1.113 29 R CA -0.846 55.205 56.100 -0.083 0.000 0.973 29 R CB 0.412 30.663 30.300 -0.082 0.000 1.341 29 R HN 0.103 nan 8.270 nan 0.000 0.437 30 S N 0.083 115.751 115.700 -0.054 0.000 2.952 30 S HA 0.028 4.490 4.470 -0.013 0.000 0.238 30 S C -0.855 173.732 174.600 -0.021 0.000 0.780 30 S CA -0.108 58.070 58.200 -0.036 0.000 1.150 30 S CB 0.254 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 0.906 121.295 120.400 -0.019 0.000 2.497 31 D HA 0.050 4.682 4.640 -0.013 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 0.540 120.954 120.400 0.023 0.000 2.126 32 K HA 0.577 4.889 4.320 -0.013 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 1.991 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 1.016 121.137 119.914 0.344 0.000 2.851 33 V HA 0.176 4.288 4.120 -0.013 0.000 0.307 33 V C -1.166 175.222 176.094 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 3.159 122.023 118.700 0.274 0.000 2.426 34 N HA 0.604 5.336 4.740 -0.013 0.000 0.275 34 N C -0.054 175.498 175.510 0.069 0.000 1.019 34 N CA -0.335 52.751 53.050 0.061 0.000 0.941 34 N CB 1.573 39.773 38.487 -0.477 0.000 1.123 34 N HN 0.702 nan 8.380 nan 0.000 0.486 35 L N 1.513 122.815 121.223 0.131 0.000 3.227 35 L HA 0.090 4.422 4.340 -0.013 0.000 0.287 35 L C 1.867 178.810 176.870 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 41.981 42.059 0.106 0.000 1.541 35 L HN 0.491 nan 8.230 nan 0.000 0.590 36 S N 0.819 116.599 115.700 0.133 0.000 2.399 36 S HA -0.121 4.341 4.470 -0.013 0.000 0.231 36 S C 1.024 175.703 174.600 0.131 0.000 1.022 36 S CA 0.073 58.350 58.200 0.128 0.000 0.983 36 S CB -0.502 62.769 63.200 0.118 0.000 0.803 36 S HN 0.195 nan 8.310 nan 0.000 0.480 37 I N 2.936 123.561 120.570 0.091 0.000 3.075 37 I HA 0.126 4.288 4.170 -0.013 0.000 0.320 37 I C 1.213 177.428 176.117 0.164 0.000 1.211 37 I CA 0.627 61.982 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 0.256 nan 8.210 nan 0.000 0.553 38 G N 7.396 116.297 108.800 0.169 0.000 3.702 38 G HA2 0.418 4.371 3.960 -0.013 0.000 0.288 38 G HA3 0.418 4.371 3.960 -0.013 0.000 0.288 38 G C 0.038 175.077 174.900 0.232 0.000 1.193 38 G CA -0.363 44.951 45.100 0.357 0.000 0.952 38 G HN 0.483 nan 8.290 nan 0.000 0.544 39 L N -1.995 119.204 121.223 -0.039 0.000 2.242 39 L HA 0.646 4.978 4.340 -0.013 0.000 0.261 39 L C -0.359 176.348 176.870 -0.273 0.000 1.052 39 L CA -1.625 53.126 54.840 -0.149 0.000 0.972 39 L CB 0.636 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 -0.437 119.640 120.300 -0.371 0.000 2.519 40 Y HA 0.560 5.101 4.550 -0.015 0.000 0.324 40 Y C -1.502 174.081 175.900 -0.529 0.000 1.214 40 Y CA -0.895 56.994 58.100 -0.352 0.000 1.260 40 Y CB 1.384 39.764 38.460 -0.134 0.000 1.311 40 Y HN 0.231 nan 8.280 nan 0.000 0.505 41 Y N 2.846 122.437 120.300 -1.183 0.000 2.278 41 Y HA 0.171 4.715 4.550 -0.010 0.000 0.328 41 Y C -0.393 174.958 175.900 -0.916 0.000 1.166 41 Y CA -1.549 56.100 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 4.648 4.740 -0.013 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 3.970 4.350 -0.013 0.000 0.203 43 E C 0.153 176.741 176.600 -0.020 0.000 1.022 43 E CA 1.668 58.058 56.400 -0.017 0.000 0.823 43 E CB -0.335 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 -0.182 120.220 120.400 0.003 0.000 2.417 44 D HA -0.083 4.550 4.640 -0.013 0.000 0.240 44 D C 0.922 177.211 176.300 -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 3.644 3.960 -0.013 0.000 0.260 45 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.260 45 G C 0.330 175.174 174.900 -0.093 0.000 0.986 45 G CA 0.520 45.541 45.100 -0.133 0.000 0.683 45 G HN 0.477 nan 8.290 nan 0.000 0.527 46 I N 0.785 121.384 120.570 0.049 0.000 2.892 46 I HA 0.618 4.780 4.170 -0.013 0.000 0.306 46 I C -0.126 176.121 176.117 0.216 0.000 1.078 46 I CA -1.917 59.474 61.300 0.151 0.000 1.032 46 I CB 1.620 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 4.440 125.158 120.570 0.246 0.000 2.312 47 I HA 0.523 4.685 4.170 -0.013 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 0.254 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 -0.917 176.476 177.300 0.156 0.000 1.269 48 P CA -0.682 62.518 63.100 0.166 0.000 0.844 48 P CB 1.354 33.141 31.700 0.145 0.000 1.094 49 Q N 1.276 121.155 119.800 0.130 0.000 2.441 49 Q HA 0.288 4.620 4.340 -0.013 0.000 0.234 49 Q C -0.531 175.536 176.000 0.110 0.000 1.078 49 Q CA -0.175 55.702 55.803 0.124 0.000 0.907 49 Q CB -1.162 27.644 28.738 0.113 0.000 1.269 49 Q HN 0.303 nan 8.270 nan 0.000 0.502 50 L N 3.955 125.245 121.223 0.111 0.000 2.769 50 L HA -0.275 4.057 4.340 -0.013 0.000 0.293 50 L C 1.690 178.626 176.870 0.110 0.000 1.224 50 L CA 0.206 55.103 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 3.635 123.485 119.800 0.083 0.000 2.032 51 Q HA -0.415 3.918 4.340 -0.013 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 -0.797 27.980 28.738 0.063 0.000 1.045 51 Q HN 0.955 nan 8.270 nan 0.000 0.429 52 A N 0.572 123.464 122.820 0.121 0.000 1.894 52 A HA -0.271 4.041 4.320 -0.013 0.000 0.220 52 A C 2.475 180.102 177.584 0.073 0.000 1.237 52 A CA 2.917 55.020 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 -0.208 119.765 119.914 0.098 0.000 2.370 53 V HA -0.336 3.776 4.120 -0.013 0.000 0.252 53 V C 2.988 179.103 176.094 0.035 0.000 1.068 53 V CA 2.266 64.591 62.300 0.041 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 -0.010 122.845 122.820 0.058 0.000 1.859 54 A HA -0.340 3.972 4.320 -0.013 0.000 0.218 54 A C 2.174 179.783 177.584 0.043 0.000 1.209 54 A CA 2.372 54.442 52.037 0.056 0.000 0.639 54 A CB -0.720 18.314 19.000 0.057 0.000 0.835 54 A HN 0.629 nan 8.150 nan 0.000 0.450 55 E N -0.404 119.816 120.200 0.033 0.000 2.160 55 E HA -0.136 4.206 4.350 -0.013 0.000 0.195 55 E C 2.278 178.886 176.600 0.013 0.000 0.991 55 E CA 0.825 57.238 56.400 0.022 0.000 0.810 55 E CB -0.379 29.331 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 3.986 4.320 -0.013 0.000 0.218 56 A C 1.987 179.579 177.584 0.013 0.000 1.209 56 A CA 2.169 54.190 52.037 -0.027 0.000 0.639 56 A CB -0.681 18.271 19.000 -0.079 0.000 0.835 56 A HN 0.180 nan 8.150 nan 0.000 0.450 57 E N -0.304 119.930 120.200 0.058 0.000 2.204 57 E HA 0.065 4.408 4.350 -0.013 0.000 0.194 57 E C 2.004 178.656 176.600 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 0.457 123.311 122.820 0.056 0.000 2.119 58 A HA -0.034 4.279 4.320 -0.013 0.000 0.217 58 A C 1.771 179.374 177.584 0.031 0.000 1.153 58 A CA 0.963 53.025 52.037 0.040 0.000 0.692 58 A CB 0.038 19.058 19.000 0.033 0.000 0.799 58 A HN -0.006 nan 8.150 nan 0.000 0.458 59 R N -1.377 119.139 120.500 0.027 0.000 2.404 59 R HA 0.351 4.683 4.340 -0.013 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 0.382 121.628 121.223 0.038 0.000 2.375 60 L HA 0.149 4.481 4.340 -0.013 0.000 0.215 60 L C 1.157 178.056 176.870 0.049 0.000 1.108 60 L CA 1.456 56.328 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 4.731 4.740 -0.013 0.000 0.178 61 N C 1.632 177.158 175.510 0.027 0.000 1.076 61 N CA 0.670 53.739 53.050 0.032 0.000 0.889 61 N CB 0.844 39.348 38.487 0.028 0.000 1.040 61 N HN 0.193 nan 8.380 nan 0.000 0.463 62 A N 0.013 122.849 122.820 0.026 0.000 2.016 62 A HA -0.025 4.287 4.320 -0.013 0.000 0.217 62 A C 1.341 178.937 177.584 0.020 0.000 1.162 62 A CA 0.996 53.045 52.037 0.020 0.000 0.662 62 A CB 0.046 19.057 19.000 0.018 0.000 0.812 62 A HN 0.217 nan 8.150 nan 0.000 0.450 63 Q N 0.609 120.421 119.800 0.020 0.000 2.815 63 Q HA 0.314 4.646 4.340 -0.013 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 -0.208 28.537 28.738 0.011 0.000 1.274 63 Q HN 0.161 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 0.533 32.262 31.700 0.048 0.000 0.753 65 H N 3.628 122.707 119.070 0.015 0.000 3.546 65 H HA -0.088 4.458 4.556 -0.017 0.000 0.302 65 H C 1.404 176.740 175.328 0.013 0.000 0.982 65 H CA 2.395 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 -2.007 106.803 108.800 0.016 0.000 2.370 66 G HA2 0.466 4.418 3.960 -0.013 0.000 0.225 66 G HA3 0.466 4.418 3.960 -0.013 0.000 0.225 66 G C -0.674 174.103 174.900 -0.203 0.000 1.109 66 G CA 0.248 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 4.784 4.320 -0.013 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 -1.373 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 3.555 119.141 115.700 -0.191 0.000 2.870 68 S HA 0.320 4.783 4.470 -0.013 0.000 0.334 68 S C 0.548 175.128 174.600 -0.034 0.000 1.115 68 S CA 0.376 58.558 58.200 -0.030 0.000 1.570 68 S CB -1.289 61.951 63.200 0.067 0.000 1.405 68 S HN 1.020 nan 8.310 nan 0.000 0.605 69 L N 4.830 126.020 121.223 -0.056 0.000 2.439 69 L HA 0.316 4.648 4.340 -0.013 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 0.094 42.166 42.059 0.021 0.000 1.106 69 L HN 0.512 nan 8.230 nan 0.000 0.467 70 Y N 1.786 122.094 120.300 0.013 0.000 2.280 70 Y HA -0.075 4.478 4.550 0.006 0.000 0.358 70 Y C 0.413 176.332 175.900 0.033 0.000 1.238 70 Y CA 0.931 59.044 58.100 0.023 0.000 1.513 70 Y CB 0.293 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 1.797 123.209 121.223 0.314 0.000 2.424 71 L HA 0.375 4.708 4.340 -0.013 0.000 0.258 71 L C -2.439 174.541 176.870 0.182 0.000 0.995 71 L CA -2.140 52.806 54.840 0.177 0.000 0.821 71 L CB 2.520 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 0.317 177.652 177.300 0.058 0.000 1.216 72 P CA -0.327 62.812 63.100 0.065 0.000 0.776 72 P CB 0.744 32.465 31.700 0.036 0.000 0.881 73 M N 0.775 120.396 119.600 0.035 0.000 2.771 73 M HA -0.148 4.324 4.480 -0.013 0.000 0.246 73 M C 1.597 177.891 176.300 -0.009 0.000 1.054 73 M CA 1.328 56.628 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 4.430 4.350 -0.013 0.000 0.200 74 E C 1.368 177.980 176.600 0.019 0.000 0.922 74 E CA 1.027 57.431 56.400 0.008 0.000 0.935 74 E CB 0.736 30.434 29.700 -0.004 0.000 0.917 74 E HN 0.452 nan 8.360 nan 0.000 0.491 75 G N 1.092 109.901 108.800 0.015 0.000 2.698 75 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.200 75 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.200 75 G C -0.511 174.367 174.900 -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 0.061 121.281 121.223 -0.004 0.000 2.703 76 L HA 0.607 4.939 4.340 -0.013 0.000 0.257 76 L C 0.183 177.100 176.870 0.078 0.000 0.923 76 L CA 0.056 54.920 54.840 0.041 0.000 0.936 76 L CB 1.066 43.149 42.059 0.040 0.000 1.482 76 L HN 0.307 nan 8.230 nan 0.000 0.432 77 N N 1.539 120.269 118.700 0.050 0.000 2.290 77 N HA -0.078 4.654 4.740 -0.013 0.000 0.179 77 N C 1.055 176.622 175.510 0.095 0.000 1.016 77 N CA 1.332 54.398 53.050 0.027 0.000 0.871 77 N CB 0.265 38.782 38.487 0.050 0.000 0.987 77 N HN 0.816 nan 8.380 nan 0.000 0.431 78 C N 0.275 119.633 119.300 0.097 0.000 2.437 78 C HA -0.048 4.404 4.460 -0.013 0.000 0.283 78 C C 2.193 177.227 174.990 0.073 0.000 1.424 78 C CA 0.252 59.316 59.018 0.078 0.000 1.782 78 C CB -1.406 26.363 27.740 0.047 0.000 1.833 78 C HN 0.464 nan 8.230 nan 0.000 0.532 79 Y N 0.904 121.182 120.300 -0.036 0.000 2.254 79 Y HA 0.071 4.620 4.550 -0.001 0.000 0.274 79 Y C 2.731 178.608 175.900 -0.039 0.000 1.093 79 Y CA 1.339 59.401 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 0.425 121.044 120.500 0.198 0.000 2.165 80 R HA -0.277 4.055 4.340 -0.013 0.000 0.254 80 R C 0.051 176.343 176.300 -0.013 0.000 1.153 80 R CA 2.249 58.387 56.100 0.063 0.000 0.971 80 R CB -1.270 29.002 30.300 -0.045 0.000 0.878 80 R HN 0.564 nan 8.270 nan 0.000 0.449 81 H N -1.016 118.059 119.070 0.008 0.000 2.970 81 H HA 0.256 4.805 4.556 -0.012 0.000 0.226 81 H C 0.568 175.849 175.328 -0.079 0.000 1.909 81 H CA -0.005 56.031 56.048 -0.021 0.000 1.388 81 H CB 0.439 30.195 29.762 -0.010 0.000 1.773 81 H HN 0.491 nan 8.280 nan 0.000 0.559 82 A N 1.216 124.037 122.820 0.001 0.000 2.076 82 A HA -0.022 4.291 4.320 -0.013 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 1.086 121.577 120.570 -0.132 0.000 2.060 83 I HA -0.179 3.983 4.170 -0.013 0.000 0.233 83 I C 2.973 179.081 176.117 -0.016 0.000 1.054 83 I CA 1.588 62.846 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 1.662 124.516 122.820 0.056 0.000 1.896 84 A HA -0.191 4.121 4.320 -0.013 0.000 0.220 84 A C -0.207 177.446 177.584 0.115 0.000 1.206 84 A CA 2.438 54.563 52.037 0.147 0.000 0.647 84 A CB -2.424 16.736 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 0.839 178.131 177.300 -0.013 0.000 1.162 85 P CA 0.874 63.999 63.100 0.042 0.000 0.759 85 P CB -0.100 31.610 31.700 0.015 0.000 0.813 86 L N -1.842 119.350 121.223 -0.052 0.000 2.515 86 L HA 0.127 4.459 4.340 -0.013 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 -0.712 41.294 42.059 -0.089 0.000 1.131 86 L HN -0.163 nan 8.230 nan 0.000 0.484 87 L N -1.487 119.609 121.223 -0.211 0.000 2.156 87 L HA -0.018 4.314 4.340 -0.013 0.000 0.208 87 L C 0.898 177.466 176.870 -0.505 0.000 1.095 87 L CA 1.119 55.720 54.840 -0.400 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 5.061 4.527 -0.012 0.000 0.311 88 F C 1.433 177.044 175.800 -0.315 0.000 1.239 88 F CA -0.714 57.096 58.000 -0.316 0.000 1.282 88 F CB -0.566 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 3.791 3.960 -0.013 0.000 0.279 89 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.279 89 G C 1.116 176.028 174.900 0.020 0.000 1.345 89 G CA 0.018 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 4.625 4.320 -0.013 0.000 0.214 90 A C 1.060 178.678 177.584 0.058 0.000 1.204 90 A CA 2.304 54.361 52.037 0.035 0.000 0.606 90 A CB -0.205 18.809 19.000 0.025 0.000 0.849 90 A HN 0.900 nan 8.150 nan 0.000 0.445 91 D N -1.123 119.326 120.400 0.082 0.000 2.462 91 D HA 0.548 5.180 4.640 -0.013 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 4.905 4.556 -0.012 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 1.807 31.538 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 1.887 64.884 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 -2.161 117.659 119.914 -0.158 0.000 2.688 94 V HA -0.202 3.911 4.120 -0.013 0.000 0.256 94 V C 2.507 178.515 176.094 -0.144 0.000 1.084 94 V CA 1.317 63.500 62.300 -0.196 0.000 1.103 94 V CB -1.866 29.718 31.823 -0.397 0.000 0.688 94 V HN -0.054 nan 8.190 nan 0.000 0.480 95 L N 0.992 122.172 121.223 -0.071 0.000 1.973 95 L HA -0.044 4.288 4.340 -0.013 0.000 0.208 95 L C 2.574 179.440 176.870 -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 -0.738 119.652 120.400 -0.017 0.000 2.288 96 K HA -0.088 4.224 4.320 -0.013 0.000 0.201 96 K C 1.828 178.412 176.600 -0.027 0.000 1.048 96 K CA 0.697 56.972 56.287 -0.020 0.000 0.956 96 K CB -0.292 32.193 32.500 -0.025 0.000 0.746 96 K HN 0.521 nan 8.250 nan 0.000 0.461 97 Q N 0.967 120.742 119.800 -0.042 0.000 2.444 97 Q HA -0.005 4.327 4.340 -0.013 0.000 0.206 97 Q C -0.400 175.578 176.000 -0.036 0.000 0.948 97 Q CA -0.057 55.719 55.803 -0.045 0.000 0.946 97 Q CB 0.010 28.710 28.738 -0.064 0.000 1.027 97 Q HN 0.269 nan 8.270 nan 0.000 0.513 98 Q N 0.290 120.076 119.800 -0.025 0.000 2.372 98 Q HA -0.238 4.094 4.340 -0.013 0.000 0.333 98 Q C 0.172 176.163 176.000 -0.016 0.000 1.285 98 Q CA 0.843 56.642 55.803 -0.006 0.000 0.983 98 Q CB -1.097 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 -0.830 119.646 120.500 -0.041 0.000 2.427 99 R HA 0.184 4.516 4.340 -0.013 0.000 0.262 99 R C 0.236 176.514 176.300 -0.037 0.000 0.943 99 R CA 0.260 56.336 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 0.164 nan 8.270 nan 0.000 0.534 100 V N -0.993 118.905 119.914 -0.026 0.000 2.277 100 V HA 0.639 4.751 4.120 -0.013 0.000 0.269 100 V C 0.363 176.481 176.094 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 32.710 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 4.860 4.320 -0.013 0.000 0.298 101 A C 0.759 178.363 177.584 0.034 0.000 1.288 101 A CA -0.027 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 3.383 117.958 114.554 0.035 0.000 2.762 102 T HA 0.465 4.807 4.350 -0.013 0.000 0.303 102 T C -0.178 174.550 174.700 0.047 0.000 0.977 102 T CA -0.050 62.083 62.100 0.056 0.000 0.961 102 T CB 0.046 68.957 68.868 0.071 0.000 0.944 102 T HN 0.685 nan 8.240 nan 0.000 0.481 103 I N 1.677 122.283 120.570 0.059 0.000 2.465 103 I HA 0.412 4.574 4.170 -0.013 0.000 0.291 103 I C -0.220 175.957 176.117 0.100 0.000 1.014 103 I CA -0.822 60.515 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 6.021 125.891 119.800 0.117 0.000 2.293 104 Q HA 0.343 4.675 4.340 -0.013 0.000 0.263 104 Q C -0.901 175.145 176.000 0.075 0.000 1.002 104 Q CA -0.144 55.736 55.803 0.128 0.000 0.910 104 Q CB 0.689 29.437 28.738 0.016 0.000 1.185 104 Q HN 0.886 nan 8.270 nan 0.000 0.401 105 T N 1.534 116.127 114.554 0.065 0.000 2.893 105 T HA 0.468 4.810 4.350 -0.013 0.000 0.279 105 T C 0.177 174.870 174.700 -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 1.933 123.124 121.223 -0.053 0.000 2.328 106 L HA 0.542 4.874 4.340 -0.013 0.000 0.280 106 L C 1.210 178.056 176.870 -0.041 0.000 1.111 106 L CA 0.044 54.832 54.840 -0.087 0.000 0.909 106 L CB -0.564 41.385 42.059 -0.183 0.000 1.277 106 L HN 1.155 nan 8.230 nan 0.000 0.433 107 G N 1.734 110.511 108.800 -0.039 0.000 2.955 107 G HA2 -0.174 3.778 3.960 -0.013 0.000 0.604 107 G HA3 -0.174 3.778 3.960 -0.013 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 0.172 108.886 108.800 -0.143 0.000 2.624 108 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.221 108 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.221 108 G C 2.253 177.158 174.900 0.008 0.000 1.169 108 G CA 2.278 47.311 45.100 -0.111 0.000 0.771 108 G HN 1.547 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 -0.189 4.273 4.470 -0.013 0.000 0.229 109 S C 2.544 177.206 174.600 0.104 0.000 1.050 109 S CA 1.706 60.002 58.200 0.160 0.000 1.100 109 S CB -1.113 62.208 63.200 0.203 0.000 0.984 109 S HN 0.678 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 3.804 3.960 -0.013 0.000 0.220 110 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.220 110 G C 1.510 176.462 174.900 0.087 0.000 1.145 110 G CA 1.305 46.435 45.100 0.051 0.000 0.761 110 G HN 0.631 nan 8.290 nan 0.000 0.571 111 A N 0.827 123.691 122.820 0.072 0.000 1.828 111 A HA 0.040 4.352 4.320 -0.013 0.000 0.215 111 A C 2.433 180.128 177.584 0.185 0.000 1.203 111 A CA 1.606 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 -0.202 121.134 121.223 0.189 0.000 2.064 112 L HA -0.310 4.022 4.340 -0.013 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 0.468 120.876 120.400 0.014 0.000 1.969 113 K HA -0.168 4.144 4.320 -0.013 0.000 0.223 113 K C 1.869 178.472 176.600 0.005 0.000 1.048 113 K CA 2.473 58.740 56.287 -0.034 0.000 0.983 113 K CB -0.961 31.565 32.500 0.043 0.000 0.738 113 K HN 0.082 nan 8.250 nan 0.000 0.446 114 V N 0.742 120.714 119.914 0.097 0.000 2.278 114 V HA -0.239 3.873 4.120 -0.013 0.000 0.251 114 V C 2.425 178.651 176.094 0.219 0.000 1.062 114 V CA 2.305 64.691 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 -0.091 108.854 108.800 0.243 0.000 2.556 115 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.220 115 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.220 115 G C 1.679 176.776 174.900 0.328 0.000 1.156 115 G CA 1.804 47.112 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 4.429 4.320 -0.013 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 -1.438 119.001 120.400 0.064 0.000 2.315 117 D HA -0.160 4.472 4.640 -0.013 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 4.678 4.527 -0.015 0.000 0.284 118 F C 1.612 177.573 175.800 0.269 0.000 1.049 118 F CA 0.426 58.518 58.000 0.152 0.000 1.323 118 F CB -0.718 38.378 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 4.082 4.340 -0.013 0.000 0.215 119 L C 2.415 179.441 176.870 0.260 0.000 1.095 119 L CA 1.335 56.064 54.840 -0.184 0.000 0.764 119 L CB -0.878 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 0.164 120.663 120.400 0.164 0.000 2.228 120 K HA -0.037 4.275 4.320 -0.013 0.000 0.202 120 K C 2.150 178.717 176.600 -0.055 0.000 1.051 120 K CA 0.879 57.138 56.287 -0.047 0.000 0.960 120 K CB -0.023 32.296 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 4.204 4.340 -0.013 0.000 0.232 121 R C 0.994 176.976 176.300 -0.529 0.000 1.117 121 R CA 1.318 57.290 56.100 -0.213 0.000 0.981 121 R CB 0.075 30.348 30.300 -0.046 0.000 0.870 121 R HN 0.226 nan 8.270 nan 0.000 0.451 122 Y N -2.865 117.438 120.300 0.004 0.000 2.437 122 Y HA 0.191 4.733 4.550 -0.014 0.000 0.266 122 Y C -0.057 175.504 175.900 -0.565 0.000 1.077 122 Y CA -0.367 57.563 58.100 -0.283 0.000 1.235 122 Y CB 0.877 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 1.461 121.478 119.950 0.111 0.000 2.597 123 F HA 0.420 4.939 4.527 -0.014 0.000 0.336 123 F C -1.995 173.895 175.800 0.150 0.000 1.432 123 F CA -2.579 55.501 58.000 0.132 0.000 1.120 123 F CB 0.537 39.618 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 1.199 64.332 63.100 0.054 0.000 0.763 124 P CB 0.519 32.201 31.700 -0.029 0.000 0.835 125 E N -0.307 120.008 120.200 0.191 0.000 2.251 125 E HA 0.080 4.422 4.350 -0.013 0.000 0.194 125 E C 0.551 177.300 176.600 0.249 0.000 0.964 125 E CA 0.370 56.880 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 1.767 117.666 115.700 0.330 0.000 2.443 126 S HA 0.350 4.813 4.470 -0.013 0.000 0.284 126 S C 0.501 175.284 174.600 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 64.282 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 5.440 4.660 -0.013 0.000 0.323 134 W C -0.911 175.737 176.519 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 0.196 0.000 1.348 134 W HN 0.546 nan 8.180 nan 0.000 0.498 135 V N 0.404 120.489 119.914 0.285 0.000 3.001 135 V HA 0.659 4.772 4.120 -0.013 0.000 0.314 135 V C 0.313 176.016 176.094 -0.653 0.000 1.099 135 V CA -1.429 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 0.953 116.137 115.700 -0.859 0.000 2.564 136 S HA 0.054 4.516 4.470 -0.013 0.000 0.263 136 S C -0.112 174.229 174.600 -0.433 0.000 1.378 136 S CA 0.154 57.794 58.200 -0.934 0.000 0.996 136 S CB 0.050 63.045 63.200 -0.340 0.000 0.881 136 S HN 0.940 nan 8.310 nan 0.000 0.555 137 D N 1.741 122.049 120.400 -0.153 0.000 2.434 137 D HA 0.435 5.067 4.640 -0.013 0.000 0.275 137 D C -2.181 174.167 176.300 0.081 0.000 1.172 137 D CA -1.829 52.172 54.000 0.001 0.000 0.916 137 D CB 0.700 41.559 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 -0.356 62.630 63.100 -0.190 0.000 0.777 138 P CB 1.844 33.446 31.700 -0.164 0.000 1.541 139 T N -2.560 111.790 114.554 -0.339 0.000 2.893 139 T HA 0.269 4.611 4.350 -0.013 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 68.631 68.868 -0.224 0.000 1.414 139 T HN 0.390 nan 8.240 nan 0.000 0.488 140 W N 3.602 124.507 121.300 -0.659 0.000 2.705 140 W HA -0.097 4.549 4.660 -0.024 0.000 0.313 140 W C 1.413 177.775 176.519 -0.262 0.000 0.884 140 W CA 0.885 57.930 57.345 -0.500 0.000 1.041 140 W CB 0.046 29.181 29.460 -0.543 0.000 1.066 140 W HN 0.922 nan 8.180 nan 0.000 0.529 141 E N 3.059 122.891 120.200 -0.613 0.000 1.998 141 E HA -0.399 3.943 4.350 -0.013 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 -0.579 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 4.472 4.740 -0.013 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 37.273 38.487 -1.264 0.000 1.003 142 N HN 0.316 nan 8.380 nan 0.000 0.443 143 H N 0.694 119.522 119.070 -0.404 0.000 2.275 143 H HA -0.217 4.330 4.556 -0.015 0.000 0.287 143 H C 2.171 177.448 175.328 -0.085 0.000 1.097 143 H CA 2.019 58.043 56.048 -0.041 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 -0.391 3.722 4.120 -0.013 0.000 0.246 144 V C 2.649 178.789 176.094 0.078 0.000 1.045 144 V CA 1.954 64.240 62.300 -0.024 0.000 1.004 144 V CB -1.434 30.363 31.823 -0.043 0.000 0.641 144 V HN 0.754 nan 8.190 nan 0.000 0.457 145 A N 0.732 123.572 122.820 0.032 0.000 2.250 145 A HA -0.412 3.901 4.320 -0.013 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 0.053 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 3.775 4.170 -0.013 0.000 0.243 146 I C 2.295 178.478 176.117 0.110 0.000 1.035 146 I CA 2.563 63.925 61.300 0.104 0.000 1.302 146 I CB -0.882 37.175 38.000 0.095 0.000 1.006 146 I HN 0.429 nan 8.210 nan 0.000 0.413 147 F N 1.119 121.093 119.950 0.040 0.000 2.031 147 F HA -0.150 4.368 4.527 -0.014 0.000 0.295 147 F C 2.654 178.587 175.800 0.222 0.000 1.133 147 F CA 1.618 59.700 58.000 0.136 0.000 1.188 147 F CB -1.138 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 -0.199 122.819 122.820 0.330 0.000 2.216 148 A HA 0.098 4.410 4.320 -0.013 0.000 0.214 148 A C 2.183 179.838 177.584 0.118 0.000 1.160 148 A CA 1.219 53.380 52.037 0.207 0.000 0.725 148 A CB -1.449 17.627 19.000 0.127 0.000 0.784 148 A HN 0.390 nan 8.150 nan 0.000 0.472 149 G N -1.974 106.894 108.800 0.113 0.000 3.383 149 G HA2 0.391 4.343 3.960 -0.013 0.000 0.251 149 G HA3 0.391 4.343 3.960 -0.013 0.000 0.251 149 G C 0.700 175.608 174.900 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 4.885 4.320 -0.013 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 -0.917 107.795 108.800 -0.148 0.000 2.181 151 G HA2 -0.091 3.861 3.960 -0.013 0.000 0.152 151 G HA3 -0.091 3.861 3.960 -0.013 0.000 0.152 151 G C -0.286 174.467 174.900 -0.245 0.000 1.026 151 G CA -0.167 44.820 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 4.001 4.120 -0.013 0.000 0.298 155 V C 0.935 176.844 176.094 -0.308 0.000 1.195 155 V CA 1.179 63.379 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 2.111 117.498 115.700 -0.522 0.000 2.810 156 S HA 0.797 5.259 4.470 -0.013 0.000 0.315 156 S C -0.107 174.378 174.600 -0.191 0.000 1.138 156 S CA 0.019 57.878 58.200 -0.568 0.000 0.889 156 S CB 2.183 64.499 63.200 -1.473 0.000 1.236 156 S HN 1.112 nan 8.310 nan 0.000 0.548 157 T N 0.878 115.451 114.554 0.032 0.000 2.829 157 T HA 0.703 5.045 4.350 -0.013 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 0.849 69.763 68.868 0.077 0.000 0.968 157 T HN 0.562 nan 8.240 nan 0.000 0.446 158 Y N 2.042 122.546 120.300 0.340 0.000 2.446 158 Y HA 0.737 5.279 4.550 -0.014 0.000 0.345 158 Y C -2.933 173.103 175.900 0.227 0.000 0.984 158 Y CA -3.846 54.422 58.100 0.280 0.000 1.058 158 Y CB 1.129 39.734 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 -0.030 177.485 177.300 0.358 0.000 1.328 159 P CA 0.366 63.630 63.100 0.273 0.000 0.990 159 P CB 0.263 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 4.658 4.660 -0.010 0.000 0.301 160 W C -0.097 176.525 176.519 0.171 0.000 1.097 160 W CA 0.713 58.159 57.345 0.169 0.000 1.573 160 W CB -0.860 28.665 29.460 0.109 0.000 1.160 160 W HN 0.121 nan 8.180 nan 0.000 0.520 161 Y N 2.717 123.286 120.300 0.449 0.000 2.299 161 Y HA 0.252 4.795 4.550 -0.012 0.000 0.335 161 Y C -0.598 175.366 175.900 0.106 0.000 1.287 161 Y CA -0.004 58.261 58.100 0.274 0.000 1.424 161 Y CB 0.426 39.049 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 -0.393 0.000 2.575 162 D HA 0.187 4.819 4.640 -0.013 0.000 0.250 162 D C 0.403 176.238 176.300 -0.774 0.000 1.279 162 D CA -0.334 53.420 54.000 -0.410 0.000 0.925 162 D CB 1.074 41.740 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 -0.251 4.092 4.350 -0.013 0.000 0.201 163 E C 1.639 178.019 176.600 -0.368 0.000 1.016 163 E CA 1.628 57.779 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 1.231 123.884 122.820 -0.277 0.000 1.827 164 A HA -0.211 4.101 4.320 -0.013 0.000 0.215 164 A C 2.500 179.869 177.584 -0.359 0.000 1.212 164 A CA 3.396 55.286 52.037 -0.244 0.000 0.624 164 A CB -1.542 17.365 19.000 -0.155 0.000 0.853 164 A HN 0.446 nan 8.150 nan 0.000 0.450 165 T N -2.021 112.357 114.554 -0.293 0.000 2.946 165 T HA -0.247 4.095 4.350 -0.013 0.000 0.270 165 T C 0.946 175.409 174.700 -0.395 0.000 1.129 165 T CA 1.498 63.435 62.100 -0.272 0.000 1.103 165 T CB -1.030 67.764 68.868 -0.123 0.000 0.839 165 T HN 0.635 nan 8.240 nan 0.000 0.544 166 N N 0.739 119.180 118.700 -0.433 0.000 2.644 166 N HA -0.209 4.524 4.740 -0.013 0.000 0.248 166 N C 0.658 176.306 175.510 0.230 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 -0.417 0.000 1.091 166 N HN 0.787 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 4.422 3.960 -0.013 0.000 0.202 167 G HA3 0.470 4.422 3.960 -0.013 0.000 0.202 167 G C -0.488 174.565 174.900 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 0.878 120.817 119.914 0.041 0.000 2.655 168 V HA 0.523 4.635 4.120 -0.013 0.000 0.301 168 V C -0.161 175.851 176.094 -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 5.055 125.486 120.500 -0.114 0.000 5.010 169 R HA 0.018 4.350 4.340 -0.013 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 29.679 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 4.098 4.527 -0.012 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 0.610 119.394 118.700 0.139 0.000 2.027 171 N HA -0.251 4.482 4.740 -0.013 0.000 0.200 171 N C 1.466 176.982 175.510 0.010 0.000 1.042 171 N CA 1.865 54.894 53.050 -0.034 0.000 0.871 171 N CB -0.871 37.544 38.487 -0.120 0.000 1.063 171 N HN 0.355 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 -0.200 4.432 4.640 -0.013 0.000 0.195 172 D C 1.833 178.150 176.300 0.027 0.000 1.012 172 D CA 1.126 55.133 54.000 0.013 0.000 0.901 172 D CB -0.189 40.621 40.800 0.016 0.000 0.903 172 D HN 0.421 nan 8.370 nan 0.000 0.451 173 L N -1.600 119.648 121.223 0.041 0.000 2.316 173 L HA 0.130 4.462 4.340 -0.013 0.000 0.207 173 L C 2.193 179.068 176.870 0.008 0.000 1.070 173 L CA 0.308 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 0.847 122.090 121.223 0.034 0.000 2.151 174 L HA -0.277 4.055 4.340 -0.013 0.000 0.215 174 L C 2.672 179.529 176.870 -0.022 0.000 1.084 174 L CA 1.598 56.451 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 -1.358 121.446 122.820 -0.026 0.000 2.030 175 A HA -0.066 4.246 4.320 -0.013 0.000 0.215 175 A C 2.203 179.755 177.584 -0.053 0.000 1.164 175 A CA 1.237 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 1.159 115.683 114.554 -0.051 0.000 2.708 176 T HA -0.151 4.191 4.350 -0.013 0.000 0.266 176 T C 1.737 176.336 174.700 -0.168 0.000 1.037 176 T CA 1.741 63.790 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 4.279 4.340 -0.013 0.000 0.210 177 L C 2.163 178.940 176.870 -0.156 0.000 1.076 177 L CA 1.437 56.156 54.840 -0.202 0.000 0.749 177 L CB -0.735 41.230 42.059 -0.157 0.000 0.893 177 L HN 0.134 nan 8.230 nan 0.000 0.432 178 K N -0.544 119.794 120.400 -0.103 0.000 2.687 178 K HA -0.027 4.285 4.320 -0.013 0.000 0.197 178 K C 1.019 177.573 176.600 -0.077 0.000 1.018 178 K CA 0.815 57.058 56.287 -0.074 0.000 1.035 178 K CB -0.318 32.152 32.500 -0.050 0.000 0.834 178 K HN 0.375 nan 8.250 nan 0.000 0.496 179 T N -0.108 114.376 114.554 -0.117 0.000 2.964 179 T HA 0.166 4.508 4.350 -0.013 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 0.031 nan 8.240 nan 0.000 0.494 180 L N 3.465 124.559 121.223 -0.215 0.000 2.558 180 L HA 0.087 4.419 4.340 -0.013 0.000 0.301 180 L C -1.449 175.384 176.870 -0.062 0.000 1.267 180 L CA -1.093 53.617 54.840 -0.218 0.000 0.854 180 L CB -0.434 41.439 42.059 -0.309 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 -0.324 122.546 122.820 0.082 0.000 2.350 182 A HA 0.237 4.550 4.320 -0.013 0.000 0.293 182 A C 0.239 177.888 177.584 0.108 0.000 1.231 182 A CA -0.266 51.822 52.037 0.084 0.000 0.883 182 A CB -1.010 18.043 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 4.208 4.340 -0.013 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 -1.343 29.026 30.300 0.115 0.000 2.352 183 R HN 0.752 nan 8.270 nan 0.000 0.511 184 S N 3.785 119.540 115.700 0.092 0.000 2.478 184 S HA 0.463 4.925 4.470 -0.013 0.000 0.312 184 S C 0.768 175.447 174.600 0.132 0.000 1.094 184 S CA -1.093 57.205 58.200 0.162 0.000 1.081 184 S CB 1.282 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 1.937 122.568 120.570 0.101 0.000 3.245 185 I HA 0.128 4.291 4.170 -0.013 0.000 0.290 185 I C 0.079 176.300 176.117 0.173 0.000 1.269 185 I CA 0.181 61.531 61.300 0.082 0.000 1.383 185 I CB -0.807 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 4.785 124.792 119.914 0.156 0.000 2.789 186 V HA 0.321 4.434 4.120 -0.013 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 5.501 126.835 121.223 0.185 0.000 2.295 187 L HA 0.740 5.072 4.340 -0.013 0.000 0.285 187 L C -0.904 176.136 176.870 0.284 0.000 1.035 187 L CA -0.157 54.760 54.840 0.128 0.000 0.806 187 L CB 1.452 43.452 42.059 -0.098 0.000 1.214 187 L HN 0.449 nan 8.230 nan 0.000 0.426 188 L N 2.796 124.165 121.223 0.243 0.000 2.409 188 L HA 0.474 4.807 4.340 -0.013 0.000 0.262 188 L C -0.564 176.439 176.870 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 3.694 122.913 119.070 0.248 0.000 2.673 189 H HA 0.304 4.852 4.556 -0.014 0.000 0.293 189 H C -1.818 173.754 175.328 0.407 0.000 1.065 189 H CA -1.488 54.675 56.048 0.191 0.000 1.236 189 H CB 1.859 31.618 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 0.446 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 5.001 4.460 -0.013 0.000 0.324 191 C C -0.118 175.106 174.990 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 2.630 122.104 119.300 0.289 0.000 2.619 192 C HA -0.134 4.319 4.460 -0.013 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 -3.415 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 1.731 120.689 119.070 -0.186 0.000 2.830 193 H HA 0.186 4.734 4.556 -0.013 0.000 0.382 193 H C 0.655 175.581 175.328 -0.670 0.000 1.423 193 H CA 0.484 56.130 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 1.624 119.699 118.700 -1.042 0.000 2.503 194 N HA 0.095 4.827 4.740 -0.013 0.000 0.287 194 N C -2.450 172.479 175.510 -0.968 0.000 1.096 194 N CA -1.561 51.008 53.050 -0.802 0.000 0.936 194 N CB 2.156 40.349 38.487 -0.491 0.000 1.570 194 N HN 0.350 nan 8.380 nan 0.000 0.504 195 P HA 0.051 nan 4.420 nan 0.000 0.222 195 P C 1.091 177.973 177.300 -0.697 0.000 1.157 195 P CA 0.894 63.572 63.100 -0.704 0.000 0.816 195 P CB 0.227 31.687 31.700 -0.400 0.000 0.813 196 T N -0.070 113.782 114.554 -1.169 0.000 2.755 196 T HA -0.165 4.177 4.350 -0.013 0.000 0.266 196 T C 1.474 175.941 174.700 -0.389 0.000 1.041 196 T CA 1.770 63.264 62.100 -1.011 0.000 1.147 196 T CB -1.700 66.606 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 3.939 3.960 -0.013 0.000 0.297 197 G HA3 -0.014 3.939 3.960 -0.013 0.000 0.297 197 G C 0.128 175.072 174.900 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 0.698 123.642 122.820 0.206 0.000 3.410 198 A HA 0.544 4.856 4.320 -0.013 0.000 0.276 198 A C 0.601 178.399 177.584 0.357 0.000 0.995 198 A CA 0.199 52.380 52.037 0.241 0.000 0.934 198 A CB 0.516 19.634 19.000 0.196 0.000 1.191 198 A HN 0.448 nan 8.150 nan 0.000 0.511 199 D N 0.805 121.413 120.400 0.346 0.000 2.169 199 D HA 0.377 5.009 4.640 -0.013 0.000 0.253 199 D C 0.694 176.990 176.300 -0.005 0.000 1.257 199 D CA 0.058 54.259 54.000 0.335 0.000 0.976 199 D CB 0.336 41.377 40.800 0.402 0.000 1.195 199 D HN 0.482 nan 8.370 nan 0.000 0.534 200 L N -3.659 117.471 121.223 -0.155 0.000 2.194 200 L HA 0.612 4.944 4.340 -0.013 0.000 0.248 200 L C 0.188 176.959 176.870 -0.165 0.000 1.071 200 L CA -1.130 53.491 54.840 -0.365 0.000 0.901 200 L CB 1.340 42.876 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 -0.203 0.000 2.934 201 T HA 0.267 4.609 4.350 -0.013 0.000 0.283 201 T C 0.981 175.692 174.700 0.017 0.000 1.005 201 T CA -0.458 61.615 62.100 -0.045 0.000 1.041 201 T CB 0.774 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 3.020 121.673 118.700 -0.078 0.000 2.021 202 N HA -0.186 4.546 4.740 -0.013 0.000 0.198 202 N C 1.280 176.756 175.510 -0.057 0.000 1.041 202 N CA 1.908 54.712 53.050 -0.409 0.000 0.862 202 N CB -0.712 37.084 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 4.395 4.640 -0.013 0.000 0.190 203 D C 2.232 178.596 176.300 0.107 0.000 1.012 203 D CA 2.094 56.126 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 -0.974 118.879 119.800 0.088 0.000 2.302 204 Q HA -0.101 4.232 4.340 -0.013 0.000 0.202 204 Q C 1.804 177.877 176.000 0.123 0.000 0.936 204 Q CA 0.340 56.235 55.803 0.153 0.000 0.886 204 Q CB -0.729 28.110 28.738 0.169 0.000 0.986 204 Q HN 0.521 nan 8.270 nan 0.000 0.487 205 W N 2.443 123.742 121.300 -0.002 0.000 2.341 205 W HA -0.177 4.475 4.660 -0.013 0.000 0.283 205 W C 1.384 177.965 176.519 0.104 0.000 1.215 205 W CA 1.013 58.377 57.345 0.032 0.000 1.211 205 W CB 0.182 29.679 29.460 0.063 0.000 1.131 205 W HN 0.276 nan 8.180 nan 0.000 0.552 206 D N -0.037 120.576 120.400 0.354 0.000 2.092 206 D HA -0.202 4.430 4.640 -0.013 0.000 0.193 206 D C 2.226 178.640 176.300 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 0.102 nan 8.370 nan 0.000 0.450 207 A N 0.445 123.365 122.820 0.167 0.000 2.121 207 A HA -0.063 4.249 4.320 -0.013 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 0.550 120.565 119.914 0.168 0.000 2.216 208 V HA -0.304 3.808 4.120 -0.013 0.000 0.242 208 V C 2.401 178.580 176.094 0.142 0.000 1.042 208 V CA 2.377 64.769 62.300 0.153 0.000 0.991 208 V CB -0.855 31.127 31.823 0.265 0.000 0.633 208 V HN 0.635 nan 8.190 nan 0.000 0.449 209 I N -0.003 120.679 120.570 0.187 0.000 2.208 209 I HA -0.274 3.888 4.170 -0.013 0.000 0.245 209 I C 2.433 178.600 176.117 0.084 0.000 1.097 209 I CA 1.951 63.329 61.300 0.129 0.000 1.363 209 I CB -0.717 37.361 38.000 0.129 0.000 1.051 209 I HN 0.364 nan 8.210 nan 0.000 0.413 210 E N 1.701 121.954 120.200 0.088 0.000 2.149 210 E HA -0.280 4.062 4.350 -0.013 0.000 0.215 210 E C 1.817 178.439 176.600 0.037 0.000 1.055 210 E CA 2.696 59.131 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 -0.435 120.154 120.570 0.032 0.000 3.419 211 I HA 0.029 4.191 4.170 -0.013 0.000 0.286 211 I C 2.100 178.218 176.117 0.001 0.000 1.268 211 I CA 0.294 61.600 61.300 0.009 0.000 1.414 211 I CB -0.121 37.877 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 4.256 4.340 -0.013 0.000 0.205 212 L C 2.626 179.503 176.870 0.011 0.000 1.079 212 L CA 1.472 56.317 54.840 0.007 0.000 0.752 212 L CB -0.232 41.846 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 4.243 4.320 -0.013 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 2.487 125.316 122.820 0.014 0.000 1.873 214 A HA -0.156 4.156 4.320 -0.013 0.000 0.218 214 A C 2.131 179.719 177.584 0.006 0.000 1.193 214 A CA 1.425 53.468 52.037 0.010 0.000 0.629 214 A CB -0.497 18.509 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 4.362 4.340 -0.013 0.000 0.202 215 R C -0.371 175.930 176.300 0.003 0.000 1.029 215 R CA 0.537 56.633 56.100 -0.006 0.000 1.018 215 R CB -0.654 29.631 30.300 -0.025 0.000 0.888 215 R HN 0.708 nan 8.270 nan 0.000 0.471 216 E N 0.193 120.398 120.200 0.009 0.000 5.234 216 E HA -0.191 4.151 4.350 -0.013 0.000 0.170 216 E C -1.366 175.246 176.600 0.019 0.000 1.556 216 E CA 0.375 56.786 56.400 0.019 0.000 1.185 216 E CB -0.853 28.864 29.700 0.028 0.000 1.023 216 E HN 0.125 nan 8.360 nan 0.000 0.337 217 L N 2.766 123.997 121.223 0.013 0.000 2.540 217 L HA 0.542 4.874 4.340 -0.013 0.000 0.256 217 L C -0.216 176.655 176.870 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 3.631 124.193 120.570 -0.013 0.000 2.396 218 I HA 0.258 4.420 4.170 -0.013 0.000 0.289 218 I C -2.160 173.959 176.117 0.004 0.000 1.056 218 I CA -1.248 60.024 61.300 -0.046 0.000 1.365 218 I CB 0.795 38.713 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 -0.954 176.395 177.300 0.081 0.000 1.356 219 P CA -0.389 62.746 63.100 0.058 0.000 0.823 219 P CB 0.730 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 4.920 4.527 -0.016 0.000 0.366 220 F C -0.823 174.996 175.800 0.032 0.000 1.107 220 F CA -1.601 56.417 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 5.277 126.720 121.223 0.366 0.000 2.379 221 L HA 0.519 4.851 4.340 -0.013 0.000 0.269 221 L C -0.777 176.274 176.870 0.301 0.000 1.084 221 L CA 0.095 55.083 54.840 0.246 0.000 0.802 221 L CB 1.131 43.229 42.059 0.065 0.000 1.175 221 L HN 0.628 nan 8.230 nan 0.000 0.448 222 D N 3.355 123.811 120.400 0.093 0.000 2.927 222 D HA 0.368 5.000 4.640 -0.013 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 2.356 122.820 120.570 -0.178 0.000 2.586 223 I HA 0.586 4.748 4.170 -0.013 0.000 0.288 223 I C -0.258 175.738 176.117 -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 6.223 128.865 122.820 -0.296 0.000 1.997 224 A HA 0.246 4.558 4.320 -0.013 0.000 0.212 224 A C -0.172 176.979 177.584 -0.722 0.000 1.178 224 A CA 0.840 52.461 52.037 -0.694 0.000 0.698 224 A CB 0.060 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 -0.083 120.333 120.300 0.193 0.000 2.488 225 Y HA 0.480 5.023 4.550 -0.012 0.000 0.330 225 Y C -0.083 175.925 175.900 0.181 0.000 1.013 225 Y CA -0.859 57.407 58.100 0.276 0.000 1.304 225 Y CB 0.703 39.417 38.460 0.424 0.000 1.098 225 Y HN 0.133 nan 8.280 nan 0.000 0.498 226 Q N 1.900 121.777 119.800 0.128 0.000 2.274 226 Q HA 0.445 4.777 4.340 -0.013 0.000 0.256 226 Q C 0.755 176.684 176.000 -0.118 0.000 0.927 226 Q CA 0.488 56.307 55.803 0.026 0.000 0.939 226 Q CB 1.304 30.039 28.738 -0.005 0.000 1.201 226 Q HN 1.112 nan 8.270 nan 0.000 0.426 227 G N 3.475 112.235 108.800 -0.066 0.000 2.137 227 G HA2 -0.245 3.708 3.960 -0.013 0.000 0.237 227 G HA3 -0.245 3.708 3.960 -0.013 0.000 0.237 227 G C -0.115 174.675 174.900 -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 4.907 4.527 -0.017 0.000 0.313 228 F C 2.100 177.889 175.800 -0.019 0.000 1.095 228 F CA 0.633 58.606 58.000 -0.046 0.000 1.224 228 F CB 0.280 39.262 39.000 -0.030 0.000 1.060 228 F HN 0.204 nan 8.300 nan 0.000 0.584 229 G N -0.675 108.251 108.800 0.210 0.000 2.688 229 G HA2 0.269 4.221 3.960 -0.013 0.000 0.214 229 G HA3 0.269 4.221 3.960 -0.013 0.000 0.214 229 G C 1.476 176.438 174.900 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 4.984 4.320 -0.013 0.000 0.200 230 A C 0.987 178.598 177.584 0.046 0.000 1.335 230 A CA 1.340 53.417 52.037 0.067 0.000 0.922 230 A CB 0.484 19.526 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 4.230 4.350 -0.013 0.000 0.202 234 E C 0.931 177.554 176.600 0.039 0.000 1.072 234 E CA 0.728 57.130 56.400 0.004 0.000 0.883 234 E CB -0.011 29.690 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 4.193 4.350 -0.013 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 0.531 120.985 120.400 0.090 0.000 2.309 236 D HA -0.101 4.531 4.640 -0.013 0.000 0.212 236 D C 1.477 177.818 176.300 0.070 0.000 0.968 236 D CA 1.008 55.073 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 0.167 123.009 122.820 0.037 0.000 2.123 237 A HA -0.108 4.205 4.320 -0.013 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 4.139 4.550 -0.014 0.000 0.266 238 Y C 2.456 178.243 175.900 -0.187 0.000 1.220 238 Y CA 1.963 60.006 58.100 -0.094 0.000 1.107 238 Y CB -1.000 37.431 38.460 -0.049 0.000 0.932 238 Y HN 0.389 nan 8.280 nan 0.000 0.500 239 A N 0.528 123.357 122.820 0.015 0.000 1.901 239 A HA -0.385 3.928 4.320 -0.013 0.000 0.227 239 A C 2.244 179.680 177.584 -0.246 0.000 1.551 239 A CA 3.579 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 -1.252 119.204 120.570 -0.191 0.000 2.182 240 I HA -0.385 3.777 4.170 -0.013 0.000 0.248 240 I C 2.460 178.607 176.117 0.050 0.000 1.073 240 I CA 2.260 63.520 61.300 -0.066 0.000 1.335 240 I CB -0.669 37.232 38.000 -0.166 0.000 1.031 240 I HN 0.209 nan 8.210 nan 0.000 0.420 241 R N 1.602 122.058 120.500 -0.072 0.000 2.147 241 R HA -0.098 4.234 4.340 -0.013 0.000 0.225 241 R C 2.563 178.870 176.300 0.012 0.000 1.120 241 R CA 2.011 58.096 56.100 -0.024 0.000 0.891 241 R CB -1.576 28.598 30.300 -0.210 0.000 0.822 241 R HN 0.447 nan 8.270 nan 0.000 0.433 242 A N 0.463 123.162 122.820 -0.202 0.000 2.009 242 A HA -0.227 4.085 4.320 -0.013 0.000 0.222 242 A C 2.298 179.876 177.584 -0.009 0.000 1.175 242 A CA 2.085 54.057 52.037 -0.107 0.000 0.651 242 A CB -0.916 18.032 19.000 -0.087 0.000 0.815 242 A HN 0.332 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 3.991 4.170 -0.013 0.000 0.238 243 I C 2.927 179.069 176.117 0.042 0.000 1.076 243 I CA 0.981 62.295 61.300 0.023 0.000 1.353 243 I CB -0.588 37.416 38.000 0.007 0.000 1.063 243 I HN 0.347 nan 8.210 nan 0.000 0.408 244 A N 1.080 123.955 122.820 0.090 0.000 1.819 244 A HA -0.195 4.117 4.320 -0.013 0.000 0.215 244 A C 2.416 179.983 177.584 -0.029 0.000 1.226 244 A CA 2.374 54.427 52.037 0.028 0.000 0.608 244 A CB -1.294 17.694 19.000 -0.020 0.000 0.877 244 A HN 0.488 nan 8.150 nan 0.000 0.452 245 S N 0.345 116.054 115.700 0.017 0.000 2.534 245 S HA -0.073 4.390 4.470 -0.013 0.000 0.217 245 S C 2.139 176.698 174.600 -0.068 0.000 1.097 245 S CA 1.973 60.125 58.200 -0.080 0.000 1.288 245 S CB -1.404 61.637 63.200 -0.265 0.000 1.109 245 S HN 1.532 nan 8.310 nan 0.000 0.398 246 A N 2.193 124.979 122.820 -0.056 0.000 2.082 246 A HA 0.004 4.316 4.320 -0.013 0.000 0.224 246 A C 1.928 179.503 177.584 -0.016 0.000 1.179 246 A CA 2.239 54.254 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 -2.256 106.540 108.800 -0.007 0.000 3.107 247 G HA2 0.348 4.300 3.960 -0.013 0.000 0.155 247 G HA3 0.348 4.300 3.960 -0.013 0.000 0.155 247 G C 0.749 175.643 174.900 -0.010 0.000 1.875 247 G CA 0.928 46.030 45.100 0.003 0.000 1.004 247 G HN 1.047 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 4.543 4.340 -0.013 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 0.014 42.069 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 0.114 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 0.031 122.839 122.820 -0.021 0.000 2.441 250 A HA 0.555 4.867 4.320 -0.013 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 0.355 19.366 19.000 0.018 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 5.003 4.340 -0.013 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 5.036 4.120 -0.013 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 4.795 4.470 -0.013 0.000 0.213 253 S C -0.720 173.844 174.600 -0.060 0.000 1.131 253 S CA -0.702 57.535 58.200 0.062 0.000 1.155 253 S CB 0.093 63.464 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 -0.161 0.000 2.399 254 N HA 0.409 5.141 4.740 -0.013 0.000 0.250 254 N C -0.338 174.914 175.510 -0.431 0.000 1.272 254 N CA -0.061 52.842 53.050 -0.244 0.000 0.928 254 N CB 0.792 39.174 38.487 -0.175 0.000 1.158 254 N HN 0.697 nan 8.380 nan 0.000 0.463 255 S N 1.686 117.165 115.700 -0.368 0.000 2.605 255 S HA 0.372 4.834 4.470 -0.013 0.000 0.308 255 S C -0.212 174.304 174.600 -0.140 0.000 1.113 255 S CA -0.697 57.293 58.200 -0.350 0.000 1.049 255 S CB 0.470 63.498 63.200 -0.286 0.000 1.001 255 S HN 0.492 nan 8.310 nan 0.000 0.480 256 F N 2.625 122.620 119.950 0.076 0.000 2.343 256 F HA 0.217 4.730 4.527 -0.023 0.000 0.286 256 F C 2.749 178.627 175.800 0.130 0.000 1.057 256 F CA 0.246 58.377 58.000 0.219 0.000 1.365 256 F CB -1.453 37.697 39.000 0.251 0.000 1.114 256 F HN 0.584 nan 8.300 nan 0.000 0.545 257 S N 0.961 116.767 115.700 0.178 0.000 2.451 257 S HA -0.326 4.136 4.470 -0.013 0.000 0.272 257 S C 2.038 176.401 174.600 -0.396 0.000 1.136 257 S CA 2.286 60.449 58.200 -0.061 0.000 1.209 257 S CB -0.462 62.761 63.200 0.038 0.000 1.130 257 S HN 0.368 nan 8.310 nan 0.000 0.440 258 K N 0.471 120.778 120.400 -0.155 0.000 2.021 258 K HA 0.153 4.465 4.320 -0.013 0.000 0.205 258 K C 2.126 178.798 176.600 0.120 0.000 1.047 258 K CA 0.910 57.182 56.287 -0.025 0.000 0.943 258 K CB -0.518 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 0.402 121.082 120.570 0.182 0.000 3.010 259 I HA -0.196 3.967 4.170 -0.013 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 -0.549 119.432 119.950 0.052 0.000 2.834 260 F HA 0.263 4.784 4.527 -0.009 0.000 0.332 260 F C 1.198 176.984 175.800 -0.025 0.000 1.056 260 F CA -0.013 58.037 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 1.022 116.718 115.700 -0.006 0.000 3.926 261 S HA -0.113 4.349 4.470 -0.013 0.000 0.478 261 S C -0.627 173.900 174.600 -0.121 0.000 0.830 261 S CA 0.607 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 -0.569 120.453 121.223 -0.335 0.000 2.512 262 L HA 0.357 4.689 4.340 -0.013 0.000 0.291 262 L C 0.553 177.407 176.870 -0.028 0.000 1.360 262 L CA -0.918 53.886 54.840 -0.060 0.000 0.655 262 L CB -0.730 41.321 42.059 -0.014 0.000 0.968 262 L HN 0.228 nan 8.230 nan 0.000 0.517 263 Y N 0.249 120.622 120.300 0.122 0.000 2.352 263 Y HA 0.123 4.656 4.550 -0.029 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 37.471 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 3.699 3.960 -0.013 0.000 0.217 264 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.217 264 G C 1.582 176.563 174.900 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 0.099 120.375 120.200 0.125 0.000 2.077 265 E HA -0.036 4.306 4.350 -0.013 0.000 0.193 265 E C 0.625 177.257 176.600 0.053 0.000 0.989 265 E CA 0.166 56.620 56.400 0.089 0.000 0.800 265 E CB -0.022 29.710 29.700 0.054 0.000 0.746 265 E HN 0.306 nan 8.360 nan 0.000 0.452 266 R N -1.168 119.372 120.500 0.065 0.000 1.761 266 R HA -0.092 4.240 4.340 -0.013 0.000 0.392 266 R C -0.836 175.478 176.300 0.022 0.000 1.218 266 R CA 0.702 56.830 56.100 0.045 0.000 0.940 266 R CB -2.781 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 -1.274 118.684 119.914 0.073 0.000 2.789 267 V HA 0.951 5.063 4.120 -0.013 0.000 0.300 267 V C 0.161 176.351 176.094 0.160 0.000 1.184 267 V CA -0.199 62.185 62.300 0.139 0.000 0.930 267 V CB 2.581 34.524 31.823 0.201 0.000 1.041 267 V HN 1.124 nan 8.190 nan 0.000 0.430 268 G N 1.556 110.311 108.800 -0.075 0.000 2.746 268 G HA2 0.735 4.687 3.960 -0.013 0.000 0.297 268 G HA3 0.735 4.687 3.960 -0.013 0.000 0.297 268 G C -0.187 174.443 174.900 -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 -0.866 107.478 108.800 -0.759 0.000 2.569 269 G HA2 0.661 4.613 3.960 -0.013 0.000 0.249 269 G HA3 0.661 4.613 3.960 -0.013 0.000 0.249 269 G C -0.685 174.166 174.900 -0.083 0.000 1.216 269 G CA -0.106 44.925 45.100 -0.116 0.000 0.845 269 G HN 1.572 nan 8.290 nan 0.000 0.568 270 L N -0.029 121.203 121.223 0.015 0.000 2.705 270 L HA 0.614 4.946 4.340 -0.013 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 5.143 4.470 -0.013 0.000 0.275 271 S C -0.593 174.023 174.600 0.028 0.000 1.175 271 S CA -0.754 57.472 58.200 0.044 0.000 0.982 271 S CB 1.167 64.431 63.200 0.106 0.000 1.093 271 S HN 0.533 nan 8.310 nan 0.000 0.472 272 V N 2.697 122.624 119.914 0.021 0.000 3.441 272 V HA 0.693 4.805 4.120 -0.013 0.000 0.300 272 V C 0.037 176.147 176.094 0.027 0.000 1.062 272 V CA -0.791 61.519 62.300 0.016 0.000 1.064 272 V CB 0.851 32.713 31.823 0.065 0.000 1.197 272 V HN 1.016 nan 8.190 nan 0.000 0.451 273 M N 1.088 120.697 119.600 0.014 0.000 2.387 273 M HA 0.430 4.902 4.480 -0.013 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 4.990 4.460 -0.013 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 1.537 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 4.312 4.350 -0.013 0.000 0.191 275 E C 0.046 176.633 176.600 -0.023 0.000 0.980 275 E CA 0.842 57.228 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 0.710 nan 8.360 nan 0.000 0.454 276 D N 1.874 122.265 120.400 -0.016 0.000 2.554 276 D HA -0.001 4.631 4.640 -0.013 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 0.865 41.658 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 4.066 4.320 -0.013 0.000 0.221 277 A C 2.019 179.596 177.584 -0.013 0.000 1.159 277 A CA 1.274 53.300 52.037 -0.018 0.000 0.662 277 A CB -0.308 18.682 19.000 -0.016 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 4.335 4.350 -0.013 0.000 0.192 278 E C 1.950 178.541 176.600 -0.015 0.000 0.987 278 E CA 0.984 57.377 56.400 -0.012 0.000 0.841 278 E CB -0.342 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 1.914 124.726 122.820 -0.013 0.000 1.858 279 A HA 0.002 4.314 4.320 -0.013 0.000 0.216 279 A C 2.373 179.951 177.584 -0.011 0.000 1.190 279 A CA 1.864 53.895 52.037 -0.011 0.000 0.617 279 A CB -0.924 18.074 19.000 -0.003 0.000 0.827 279 A HN 0.346 nan 8.150 nan 0.000 0.443 280 A N -0.681 122.134 122.820 -0.009 0.000 2.253 280 A HA 0.316 4.628 4.320 -0.013 0.000 0.203 280 A C 1.722 179.296 177.584 -0.016 0.000 1.272 280 A CA 1.325 53.357 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 3.941 3.960 -0.013 0.000 0.205 281 G HA3 -0.011 3.941 3.960 -0.013 0.000 0.205 281 G C 1.561 176.440 174.900 -0.035 0.000 1.137 281 G CA 0.341 45.427 45.100 -0.023 0.000 0.839 281 G HN 0.610 nan 8.290 nan 0.000 0.596 282 R N 0.483 120.961 120.500 -0.037 0.000 2.189 282 R HA 0.123 4.455 4.340 -0.013 0.000 0.223 282 R C 2.147 178.402 176.300 -0.075 0.000 1.092 282 R CA 0.750 56.820 56.100 -0.049 0.000 0.989 282 R CB -0.809 29.462 30.300 -0.047 0.000 0.876 282 R HN 0.202 nan 8.270 nan 0.000 0.457 283 V N 2.046 121.918 119.914 -0.070 0.000 2.255 283 V HA -0.249 3.863 4.120 -0.013 0.000 0.247 283 V C 2.553 178.558 176.094 -0.147 0.000 1.051 283 V CA 1.602 63.838 62.300 -0.107 0.000 1.018 283 V CB -0.492 31.308 31.823 -0.037 0.000 0.641 283 V HN 0.305 nan 8.190 nan 0.000 0.445 284 L N 0.460 121.629 121.223 -0.089 0.000 1.963 284 L HA -0.214 4.118 4.340 -0.013 0.000 0.220 284 L C 2.569 179.380 176.870 -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 -1.379 107.373 108.800 -0.080 0.000 2.469 285 G HA2 -0.315 3.638 3.960 -0.013 0.000 0.220 285 G HA3 -0.315 3.638 3.960 -0.013 0.000 0.220 285 G C 1.455 176.300 174.900 -0.092 0.000 1.136 285 G CA 0.440 45.497 45.100 -0.071 0.000 0.759 285 G HN 0.411 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 0.046 4.379 4.340 -0.013 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 -0.381 28.187 28.738 -0.284 0.000 0.896 286 Q HN 0.551 nan 8.270 nan 0.000 0.428 287 L N 0.272 121.322 121.223 -0.289 0.000 2.005 287 L HA -0.137 4.195 4.340 -0.013 0.000 0.207 287 L C 2.386 179.180 176.870 -0.127 0.000 1.072 287 L CA 1.051 55.763 54.840 -0.213 0.000 0.744 287 L CB -0.576 41.380 42.059 -0.172 0.000 0.895 287 L HN 0.114 nan 8.230 nan 0.000 0.433 288 K N 0.165 120.500 120.400 -0.108 0.000 2.362 288 K HA -0.179 4.133 4.320 -0.013 0.000 0.202 288 K C 1.888 178.434 176.600 -0.090 0.000 1.045 288 K CA 1.223 57.458 56.287 -0.087 0.000 0.936 288 K CB -0.011 32.449 32.500 -0.066 0.000 0.747 288 K HN 0.366 nan 8.250 nan 0.000 0.467 289 A N -0.148 122.619 122.820 -0.088 0.000 1.942 289 A HA -0.008 4.304 4.320 -0.013 0.000 0.209 289 A C 1.992 179.533 177.584 -0.072 0.000 1.214 289 A CA 0.817 52.812 52.037 -0.069 0.000 0.686 289 A CB -0.194 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 -0.176 114.334 114.554 -0.073 0.000 3.007 290 T HA -0.033 4.309 4.350 -0.013 0.000 0.270 290 T C 1.574 176.223 174.700 -0.086 0.000 1.107 290 T CA 1.391 63.464 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 0.721 120.549 119.914 -0.144 0.000 3.052 291 V HA 0.078 4.191 4.120 -0.013 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 -0.060 4.272 4.340 -0.013 0.000 0.231 292 R C 1.437 177.671 176.300 -0.111 0.000 1.119 292 R CA 0.954 56.976 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 0.181 120.624 120.500 -0.094 0.000 4.496 293 R HA 0.205 4.537 4.340 -0.013 0.000 0.211 293 R C 0.127 176.393 176.300 -0.057 0.000 1.738 293 R CA -0.050 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 0.304 118.957 118.700 -0.079 0.000 2.670 294 N HA -0.064 4.669 4.740 -0.013 0.000 0.375 294 N C -0.210 175.347 175.510 0.078 0.000 0.688 294 N CA 0.288 53.333 53.050 -0.008 0.000 1.787 294 N CB 0.193 38.639 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 5.197 4.550 0.043 0.000 0.254 295 Y C 1.076 176.981 175.900 0.008 0.000 1.110 295 Y CA 0.678 58.777 58.100 -0.001 0.000 1.238 295 Y CB 0.269 38.722 38.460 -0.011 0.000 1.322 295 Y HN 0.186 nan 8.280 nan 0.000 0.547 296 S N 0.651 116.195 115.700 -0.260 0.000 3.186 296 S HA -0.227 4.235 4.470 -0.013 0.000 0.249 296 S C 0.220 174.771 174.600 -0.082 0.000 1.453 296 S CA 1.589 59.726 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 1.104 nan 8.310 nan 0.000 0.474 297 S N 2.701 118.474 115.700 0.122 0.000 2.557 297 S HA 0.775 5.237 4.470 -0.013 0.000 0.291 297 S C -2.902 171.891 174.600 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 0.441 nan 8.310 nan 0.000 0.484 298 P HA 0.209 nan 4.420 nan 0.000 0.273 298 P C -2.465 174.828 177.300 -0.011 0.000 1.252 298 P CA -0.803 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 -0.012 nan 4.420 nan 0.000 0.271 299 P C 0.166 177.438 177.300 -0.046 0.000 1.218 299 P CA 0.023 63.089 63.100 -0.057 0.000 0.780 299 P CB 0.632 32.298 31.700 -0.057 0.000 0.901 300 N N 1.726 120.430 118.700 0.007 0.000 2.174 300 N HA -0.124 4.608 4.740 -0.013 0.000 0.191 300 N C 1.510 177.056 175.510 0.061 0.000 1.059 300 N CA 0.514 53.588 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 1.878 121.796 119.950 -0.053 0.000 2.039 301 F HA -0.203 4.298 4.527 -0.044 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 -1.193 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 -1.034 107.738 108.800 -0.048 0.000 2.681 302 G HA2 -0.315 3.637 3.960 -0.013 0.000 0.224 302 G HA3 -0.315 3.637 3.960 -0.013 0.000 0.224 302 G C 1.647 176.399 174.900 -0.247 0.000 1.100 302 G CA 1.547 46.546 45.100 -0.168 0.000 0.743 302 G HN 0.770 nan 8.290 nan 0.000 0.612 303 A N -0.437 122.229 122.820 -0.256 0.000 1.859 303 A HA 0.182 4.494 4.320 -0.013 0.000 0.212 303 A C 2.197 179.700 177.584 -0.135 0.000 1.238 303 A CA 1.616 53.467 52.037 -0.310 0.000 0.613 303 A CB -0.521 18.168 19.000 -0.518 0.000 0.904 303 A HN 0.309 nan 8.150 nan 0.000 0.457 304 Q N 0.022 119.728 119.800 -0.156 0.000 2.124 304 Q HA -0.288 4.044 4.340 -0.013 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 -0.903 27.759 28.738 -0.126 0.000 0.966 304 Q HN 0.688 nan 8.270 nan 0.000 0.412 305 V N -2.201 117.489 119.914 -0.375 0.000 2.219 305 V HA -0.279 3.833 4.120 -0.013 0.000 0.248 305 V C 2.082 177.958 176.094 -0.363 0.000 1.053 305 V CA 2.136 64.191 62.300 -0.408 0.000 1.009 305 V CB -1.513 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 1.282 120.951 119.914 -0.407 0.000 2.439 306 V HA -0.214 3.898 4.120 -0.013 0.000 0.253 306 V C 2.654 178.465 176.094 -0.470 0.000 1.074 306 V CA 1.824 63.767 62.300 -0.596 0.000 1.076 306 V CB -1.958 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 0.856 123.533 122.820 -0.239 0.000 3.291 307 A HA 0.060 4.372 4.320 -0.013 0.000 0.157 307 A C 2.274 179.719 177.584 -0.232 0.000 0.779 307 A CA 1.410 53.331 52.037 -0.193 0.000 1.190 307 A CB -1.393 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 -1.584 121.141 122.820 -0.159 0.000 2.354 308 A HA 0.033 4.345 4.320 -0.013 0.000 0.214 308 A C 1.677 179.163 177.584 -0.163 0.000 1.232 308 A CA 1.781 53.734 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 0.647 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 3.981 4.120 -0.013 0.000 0.245 309 V C 2.099 178.026 176.094 -0.279 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 0.708 nan 8.190 nan 0.000 0.464 310 L N -1.564 119.457 121.223 -0.337 0.000 2.554 310 L HA 0.283 4.615 4.340 -0.013 0.000 0.225 310 L C 1.666 178.406 176.870 -0.216 0.000 1.104 310 L CA 0.800 55.442 54.840 -0.329 0.000 0.866 310 L CB -0.755 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 -0.202 118.387 118.700 -0.184 0.000 2.333 311 N HA -0.080 4.652 4.740 -0.013 0.000 0.178 311 N C 0.246 175.698 175.510 -0.098 0.000 1.018 311 N CA 0.245 53.218 53.050 -0.128 0.000 0.882 311 N CB 0.279 38.699 38.487 -0.113 0.000 0.984 311 N HN 0.206 nan 8.380 nan 0.000 0.434 312 D N 1.166 121.506 120.400 -0.100 0.000 2.411 312 D HA 0.030 4.662 4.640 -0.013 0.000 0.225 312 D C 0.714 176.976 176.300 -0.063 0.000 1.156 312 D CA -0.047 53.910 54.000 -0.070 0.000 0.874 312 D CB 0.640 41.401 40.800 -0.064 0.000 1.034 312 D HN -0.024 nan 8.370 nan 0.000 0.502 313 E N 2.782 122.953 120.200 -0.048 0.000 2.147 313 E HA -0.234 4.108 4.350 -0.013 0.000 0.199 313 E C 1.697 178.288 176.600 -0.015 0.000 1.005 313 E CA 1.197 57.577 56.400 -0.034 0.000 0.810 313 E CB -0.200 29.485 29.700 -0.025 0.000 0.736 313 E HN 0.646 nan 8.360 nan 0.000 0.460 314 A N 0.941 123.754 122.820 -0.012 0.000 1.902 314 A HA -0.147 4.166 4.320 -0.013 0.000 0.217 314 A C 2.345 179.938 177.584 0.015 0.000 1.181 314 A CA 1.313 53.352 52.037 0.002 0.000 0.623 314 A CB -0.622 18.377 19.000 -0.001 0.000 0.818 314 A HN 0.241 nan 8.150 nan 0.000 0.443 315 L N -1.317 119.907 121.223 0.001 0.000 2.313 315 L HA 0.006 4.338 4.340 -0.013 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 0.967 121.370 120.400 0.006 0.000 2.148 316 K HA -0.080 4.233 4.320 -0.013 0.000 0.204 316 K C 2.124 178.821 176.600 0.160 0.000 1.050 316 K CA 1.030 57.331 56.287 0.024 0.000 0.942 316 K CB 0.046 32.520 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 4.168 4.320 -0.013 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 -1.310 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 4.198 4.470 -0.013 0.000 0.238 318 S C 1.692 176.350 174.600 0.097 0.000 1.028 318 S CA 2.002 60.247 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 4.777 4.660 -0.017 0.000 0.308 319 W C 1.945 178.398 176.519 -0.109 0.000 1.183 319 W CA 0.801 58.110 57.345 -0.061 0.000 1.340 319 W CB -0.728 28.710 29.460 -0.037 0.000 1.138 319 W HN 0.332 nan 8.180 nan 0.000 0.510 320 L N 1.986 123.316 121.223 0.177 0.000 2.081 320 L HA -0.094 4.238 4.340 -0.013 0.000 0.212 320 L C 2.195 178.898 176.870 -0.279 0.000 1.080 320 L CA 2.769 57.532 54.840 -0.130 0.000 0.754 320 L CB -1.457 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 -0.809 121.918 122.820 -0.154 0.000 1.854 321 A HA -0.207 4.106 4.320 -0.013 0.000 0.214 321 A C 2.300 179.767 177.584 -0.195 0.000 1.192 321 A CA 1.436 53.390 52.037 -0.137 0.000 0.611 321 A CB -0.714 18.249 19.000 -0.062 0.000 0.832 321 A HN 0.577 nan 8.150 nan 0.000 0.442 322 E N -0.465 119.605 120.200 -0.218 0.000 2.023 322 E HA -0.171 4.172 4.350 -0.013 0.000 0.196 322 E C 1.904 178.288 176.600 -0.360 0.000 1.003 322 E CA 1.604 57.869 56.400 -0.225 0.000 0.809 322 E CB -0.322 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 0.954 120.480 119.914 -0.647 0.000 2.380 323 V HA -0.289 3.823 4.120 -0.013 0.000 0.251 323 V C 2.310 178.016 176.094 -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 0.583 120.500 120.200 -0.473 0.000 2.047 324 E HA -0.243 4.099 4.350 -0.013 0.000 0.191 324 E C 2.250 178.749 176.600 -0.168 0.000 0.987 324 E CA 2.008 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 -0.075 120.037 120.200 -0.146 0.000 2.153 325 E HA -0.197 4.145 4.350 -0.013 0.000 0.194 325 E C 1.892 178.483 176.600 -0.015 0.000 0.988 325 E CA 1.349 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 0.649 120.221 119.600 -0.046 0.000 2.108 326 M HA -0.186 4.287 4.480 -0.013 0.000 0.261 326 M C 2.602 179.026 176.300 0.208 0.000 1.066 326 M CA 1.671 57.012 55.300 0.069 0.000 1.107 326 M CB -0.838 31.738 32.600 -0.040 0.000 1.356 326 M HN 0.168 nan 8.290 nan 0.000 0.406 327 R N -0.227 120.400 120.500 0.212 0.000 2.240 327 R HA -0.021 4.311 4.340 -0.013 0.000 0.203 327 R C 1.685 178.040 176.300 0.091 0.000 1.011 327 R CA 1.120 57.359 56.100 0.231 0.000 1.007 327 R CB -0.183 30.289 30.300 0.286 0.000 0.911 327 R HN 0.165 nan 8.270 nan 0.000 0.468 328 T N 1.766 116.350 114.554 0.051 0.000 2.701 328 T HA -0.133 4.209 4.350 -0.013 0.000 0.263 328 T C 1.731 176.451 174.700 0.034 0.000 1.040 328 T CA 1.940 64.056 62.100 0.027 0.000 1.147 328 T CB -0.070 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 0.939 121.469 120.500 0.049 0.000 2.075 329 R HA 0.082 4.414 4.340 -0.013 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 0.066 0.000 0.858 329 R HN 0.300 nan 8.270 nan 0.000 0.435 330 I N 1.428 122.025 120.570 0.044 0.000 2.145 330 I HA -0.290 3.872 4.170 -0.013 0.000 0.244 330 I C 1.903 178.011 176.117 -0.014 0.000 1.075 330 I CA 1.601 62.900 61.300 -0.002 0.000 1.332 330 I CB -0.266 37.711 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 4.390 4.340 -0.013 0.000 0.233 331 L C 2.012 178.885 176.870 0.005 0.000 1.144 331 L CA 0.231 55.073 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 -1.270 121.553 122.820 0.005 0.000 2.140 332 A HA 0.134 4.446 4.320 -0.013 0.000 0.209 332 A C 2.147 179.729 177.584 -0.003 0.000 1.181 332 A CA 0.201 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 -1.250 118.344 119.600 -0.009 0.000 2.357 333 M HA 0.083 4.555 4.480 -0.013 0.000 0.266 333 M C 2.107 178.392 176.300 -0.024 0.000 1.095 333 M CA 0.909 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 0.631 121.116 120.500 -0.025 0.000 2.249 334 R HA -0.127 4.205 4.340 -0.013 0.000 0.230 334 R C 2.083 178.374 176.300 -0.015 0.000 1.121 334 R CA 1.248 57.334 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 -0.741 119.053 119.800 -0.011 0.000 2.259 335 Q HA -0.051 4.281 4.340 -0.013 0.000 0.201 335 Q C 1.472 177.462 176.000 -0.017 0.000 0.938 335 Q CA 0.691 56.489 55.803 -0.007 0.000 0.872 335 Q CB 0.366 29.104 28.738 -0.001 0.000 0.971 335 Q HN 0.197 nan 8.270 nan 0.000 0.494 336 E N 0.871 121.060 120.200 -0.018 0.000 2.204 336 E HA -0.068 4.274 4.350 -0.013 0.000 0.195 336 E C 1.826 178.407 176.600 -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 29.668 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 4.295 4.340 -0.013 0.000 0.211 337 L C 1.870 178.651 176.870 -0.149 0.000 1.106 337 L CA 0.732 55.528 54.840 -0.073 0.000 0.793 337 L CB -0.340 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 4.038 4.120 -0.013 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 0.348 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 4.307 4.320 -0.013 0.000 0.206 339 K C 1.844 178.403 176.600 -0.068 0.000 1.044 339 K CA 1.542 57.799 56.287 -0.049 0.000 0.942 339 K CB -0.297 32.186 32.500 -0.028 0.000 0.727 339 K HN 0.511 nan 8.250 nan 0.000 0.439 340 V N 0.165 120.032 119.914 -0.078 0.000 3.630 340 V HA 0.032 4.144 4.120 -0.013 0.000 0.273 340 V C 1.702 177.719 176.094 -0.128 0.000 1.248 340 V CA 0.764 63.019 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 -0.924 120.147 121.223 -0.253 0.000 2.547 341 L HA 0.227 4.560 4.340 -0.013 0.000 0.218 341 L C 2.300 178.884 176.870 -0.477 0.000 1.048 341 L CA 0.605 55.137 54.840 -0.513 0.000 0.859 341 L CB 0.163 41.629 42.059 -0.988 0.000 1.128 341 L HN 0.236 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 4.396 4.470 -0.013 0.000 0.229 342 S C 1.585 176.251 174.600 0.110 0.000 0.972 342 S CA 0.918 59.219 58.200 0.169 0.000 0.935 342 S CB -0.113 63.193 63.200 0.177 0.000 0.769 342 S HN 0.336 nan 8.310 nan 0.000 0.536 343 T N 0.859 115.427 114.554 0.023 0.000 3.046 343 T HA 0.104 4.446 4.350 -0.013 0.000 0.242 343 T C 1.475 176.196 174.700 0.035 0.000 1.018 343 T CA 0.242 62.356 62.100 0.024 0.000 1.131 343 T CB 0.098 68.963 68.868 -0.005 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 4.527 4.350 -0.013 0.000 0.195 344 E C 0.386 177.044 176.600 0.097 0.000 1.030 344 E CA 0.510 56.931 56.400 0.034 0.000 0.869 344 E CB 0.360 30.058 29.700 -0.003 0.000 0.857 344 E HN 0.411 nan 8.360 nan 0.000 0.505 345 M N 1.111 120.823 119.600 0.186 0.000 3.432 345 M HA 0.133 4.605 4.480 -0.013 0.000 0.390 345 M C -2.232 174.264 176.300 0.327 0.000 1.811 345 M CA -0.962 54.508 55.300 0.283 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 -0.141 nan 4.420 nan 0.000 0.222 346 P C 0.145 177.466 177.300 0.035 0.000 1.147 346 P CA 1.475 64.655 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 -0.357 119.849 120.200 0.010 0.000 2.304 347 E HA 0.283 4.626 4.350 -0.013 0.000 0.212 347 E C 0.464 176.994 176.600 -0.118 0.000 1.185 347 E CA -0.262 56.112 56.400 -0.042 0.000 1.326 347 E CB -0.229 29.462 29.700 -0.014 0.000 1.283 347 E HN 0.099 nan 8.360 nan 0.000 0.440 348 R N -0.138 120.203 120.500 -0.264 0.000 2.799 348 R HA 0.466 4.798 4.340 -0.013 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 1.327 119.611 118.700 -0.693 0.000 2.609 349 N HA 0.238 4.971 4.740 -0.013 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 38.590 38.487 -0.649 0.000 1.130 349 N HN 0.390 nan 8.380 nan 0.000 0.510 350 F N -0.110 119.728 119.950 -0.187 0.000 2.692 350 F HA 0.182 4.701 4.527 -0.013 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 4.440 4.640 -0.013 0.000 0.201 351 D C 1.915 178.197 176.300 -0.030 0.000 0.980 351 D CA 1.418 55.336 54.000 -0.136 0.000 0.842 351 D CB -0.398 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 4.449 4.550 -0.013 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 -1.092 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 -0.965 120.423 121.223 0.276 0.000 2.599 353 L HA 0.022 4.355 4.340 -0.013 0.000 0.230 353 L C 1.891 178.826 176.870 0.110 0.000 1.141 353 L CA 0.384 55.330 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 0.027 121.315 121.223 0.108 0.000 2.071 354 L HA -0.090 4.243 4.340 -0.013 0.000 0.201 354 L C 2.101 179.009 176.870 0.064 0.000 1.076 354 L CA 1.459 56.341 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 -0.844 117.904 118.700 0.079 0.000 2.106 355 N HA -0.169 4.563 4.740 -0.013 0.000 0.188 355 N C 0.392 175.949 175.510 0.079 0.000 1.029 355 N CA 0.222 53.316 53.050 0.073 0.000 0.848 355 N CB -0.328 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 0.101 0.000 2.851 356 Q HA -0.103 4.229 4.340 -0.013 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 -0.053 28.750 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 5.057 4.340 -0.013 0.000 0.263 357 R C 0.559 176.872 176.300 0.022 0.000 1.112 357 R CA -0.193 55.935 56.100 0.046 0.000 1.170 357 R CB 0.652 30.995 30.300 0.071 0.000 1.167 357 R HN 0.679 nan 8.270 nan 0.000 0.582 358 G N -0.121 108.663 108.800 -0.027 0.000 2.498 358 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.651 358 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.651 358 G C -0.151 174.562 174.900 -0.312 0.000 1.284 358 G CA -0.089 44.939 45.100 -0.120 0.000 0.950 358 G HN 0.648 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 5.016 4.480 -0.013 0.000 0.237 359 M C -0.584 175.155 176.300 -0.936 0.000 1.131 359 M CA 0.496 55.280 55.300 -0.860 0.000 1.032 359 M CB 0.031 31.856 32.600 -1.291 0.000 1.513 359 M HN 0.314 nan 8.290 nan 0.000 0.488 360 F N -0.515 119.272 119.950 -0.272 0.000 2.539 360 F HA 0.465 4.982 4.527 -0.017 0.000 0.318 360 F C -0.501 175.221 175.800 -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 2.016 117.784 115.700 0.113 0.000 2.538 361 S HA 0.493 4.956 4.470 -0.013 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 4.813 4.550 -0.014 0.000 0.329 362 Y C 1.958 177.861 175.900 0.005 0.000 1.111 362 Y CA -0.811 57.242 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 4.539 4.350 -0.013 0.000 0.255 363 T C 1.281 175.985 174.700 0.007 0.000 1.073 363 T CA 0.407 62.491 62.100 -0.027 0.000 1.125 363 T CB -0.271 68.534 68.868 -0.106 0.000 0.908 363 T HN 1.084 nan 8.240 nan 0.000 0.480 364 G N 1.727 110.501 108.800 -0.044 0.000 2.256 364 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.272 364 G HA3 -0.152 3.800 3.960 -0.013 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 5.067 4.340 -0.013 0.000 0.269 365 L C 0.992 177.833 176.870 -0.048 0.000 1.005 365 L CA -0.808 54.010 54.840 -0.037 0.000 0.819 365 L CB 2.017 44.060 42.059 -0.027 0.000 1.311 365 L HN 0.347 nan 8.230 nan 0.000 0.423 366 S N 0.562 116.250 115.700 -0.021 0.000 2.579 366 S HA 0.275 4.738 4.470 -0.013 0.000 0.275 366 S C 1.243 175.833 174.600 -0.017 0.000 1.345 366 S CA -0.115 58.074 58.200 -0.018 0.000 1.031 366 S CB 1.537 64.735 63.200 -0.004 0.000 0.892 366 S HN 0.776 nan 8.310 nan 0.000 0.529 367 A N 2.435 125.245 122.820 -0.016 0.000 2.042 367 A HA -0.024 4.288 4.320 -0.013 0.000 0.222 367 A C 2.314 179.900 177.584 0.004 0.000 1.167 367 A CA 2.010 54.042 52.037 -0.009 0.000 0.649 367 A CB -1.575 17.423 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 4.106 4.320 -0.013 0.000 0.214 368 A C 2.092 179.689 177.584 0.023 0.000 1.195 368 A CA 1.518 53.564 52.037 0.016 0.000 0.611 368 A CB -0.681 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 -0.148 119.664 119.800 0.020 0.000 2.096 369 Q HA -0.202 4.130 4.340 -0.013 0.000 0.208 369 Q C 2.186 178.205 176.000 0.031 0.000 0.993 369 Q CA 2.011 57.831 55.803 0.029 0.000 0.862 369 Q CB -0.812 27.938 28.738 0.021 0.000 0.915 369 Q HN 0.501 nan 8.270 nan 0.000 0.416 370 V N 2.112 122.035 119.914 0.016 0.000 2.233 370 V HA -0.271 3.841 4.120 -0.013 0.000 0.247 370 V C 1.963 178.069 176.094 0.020 0.000 1.050 370 V CA 2.165 64.474 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 -0.317 120.097 120.400 0.024 0.000 2.172 371 D HA -0.255 4.377 4.640 -0.013 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 -0.204 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 4.167 4.340 -0.013 0.000 0.237 372 R C 2.438 178.839 176.300 0.168 0.000 1.137 372 R CA 1.110 57.268 56.100 0.098 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 0.819 122.145 121.223 0.172 0.000 2.109 373 L HA -0.042 4.291 4.340 -0.013 0.000 0.207 373 L C 2.534 179.402 176.870 -0.004 0.000 1.086 373 L CA 1.474 56.452 54.840 0.229 0.000 0.760 373 L CB -0.418 41.662 42.059 0.036 0.000 0.910 373 L HN 0.210 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 4.262 4.340 -0.013 0.000 0.202 374 R C 1.364 177.515 176.300 -0.247 0.000 1.047 374 R CA 1.321 57.190 56.100 -0.385 0.000 1.034 374 R CB -0.265 29.930 30.300 -0.176 0.000 0.875 374 R HN 0.432 nan 8.270 nan 0.000 0.473 375 E N -0.738 119.400 120.200 -0.104 0.000 2.717 375 E HA 0.062 4.404 4.350 -0.013 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 0.464 120.610 120.200 -0.090 0.000 2.004 376 E HA -0.102 4.240 4.350 -0.013 0.000 0.192 376 E C 1.745 178.147 176.600 -0.329 0.000 0.987 376 E CA 1.221 57.455 56.400 -0.277 0.000 0.822 376 E CB -0.058 29.352 29.700 -0.483 0.000 0.779 376 E HN 0.131 nan 8.360 nan 0.000 0.458 377 F N -0.618 119.268 119.950 -0.106 0.000 2.335 377 F HA 0.235 4.754 4.527 -0.013 0.000 0.296 377 F C 1.528 177.260 175.800 -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 0.829 109.647 108.800 0.029 0.000 2.309 378 G HA2 -0.061 3.892 3.960 -0.013 0.000 0.183 378 G HA3 -0.061 3.892 3.960 -0.013 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 -0.105 119.656 119.914 -0.256 0.000 2.350 379 V HA 0.648 4.761 4.120 -0.013 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 32.244 31.823 0.039 0.000 1.000 379 V HN 0.279 nan 8.190 nan 0.000 0.433 380 Y N 5.987 126.381 120.300 0.157 0.000 2.328 380 Y HA 0.845 5.388 4.550 -0.011 0.000 0.337 380 Y C -0.096 175.856 175.900 0.087 0.000 1.008 380 Y CA -0.982 57.195 58.100 0.129 0.000 1.129 380 Y CB 1.323 39.883 38.460 0.166 0.000 1.185 380 Y HN 0.584 nan 8.280 nan 0.000 0.476 381 L N 2.145 123.474 121.223 0.177 0.000 2.600 381 L HA 0.544 4.876 4.340 -0.013 0.000 0.257 381 L C -0.391 176.525 176.870 0.077 0.000 1.048 381 L CA -1.078 53.828 54.840 0.110 0.000 0.869 381 L CB 1.198 43.289 42.059 0.054 0.000 1.482 381 L HN 0.516 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 4.144 4.170 -0.013 0.000 0.287 382 I C 1.185 177.297 176.117 -0.008 0.000 1.266 382 I CA 0.523 61.837 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 4.292 127.108 122.820 -0.007 0.000 2.346 383 A HA 0.162 4.474 4.320 -0.013 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 -2.911 112.716 115.700 -0.120 0.000 2.648 384 S HA 0.426 4.889 4.470 -0.013 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 0.863 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 2.132 110.655 108.800 -0.462 0.000 3.709 385 G HA2 -0.113 3.840 3.960 -0.013 0.000 0.196 385 G HA3 -0.113 3.840 3.960 -0.013 0.000 0.196 385 G C 0.135 174.829 174.900 -0.343 0.000 1.177 385 G CA -0.209 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 4.655 4.340 -0.013 0.000 0.264 386 R C 0.154 176.513 176.300 0.099 0.000 0.987 386 R CA 1.360 57.552 56.100 0.152 0.000 1.114 386 R CB 0.013 30.509 30.300 0.327 0.000 0.976 386 R HN 0.989 nan 8.270 nan 0.000 0.437 387 M N 2.721 122.434 119.600 0.189 0.000 2.822 387 M HA 0.121 4.594 4.480 -0.013 0.000 0.275 387 M C -1.953 174.441 176.300 0.158 0.000 1.084 387 M CA -0.805 54.585 55.300 0.150 0.000 0.814 387 M CB 0.865 33.490 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 4.887 4.460 -0.013 0.000 0.358 388 C C 1.778 176.676 174.990 -0.153 0.000 1.162 388 C CA -0.129 58.808 59.018 -0.135 0.000 1.559 388 C CB -1.371 26.326 27.740 -0.072 0.000 2.132 388 C HN 0.557 nan 8.230 nan 0.000 0.536 389 V N 5.380 125.163 119.914 -0.219 0.000 2.688 389 V HA -0.184 3.928 4.120 -0.013 0.000 0.256 389 V C 2.362 178.357 176.094 -0.166 0.000 1.084 389 V CA 2.287 64.485 62.300 -0.170 0.000 1.103 389 V CB -1.088 30.626 31.823 -0.182 0.000 0.688 389 V HN 0.990 nan 8.190 nan 0.000 0.480 390 A N 0.489 123.176 122.820 -0.221 0.000 2.095 390 A HA 0.278 4.591 4.320 -0.013 0.000 0.212 390 A C 2.173 179.675 177.584 -0.135 0.000 1.162 390 A CA 0.811 52.726 52.037 -0.204 0.000 0.753 390 A CB -0.523 18.315 19.000 -0.270 0.000 0.840 390 A HN 0.519 nan 8.150 nan 0.000 0.468 391 G N 0.001 108.778 108.800 -0.038 0.000 2.843 391 G HA2 0.236 4.188 3.960 -0.013 0.000 0.205 391 G HA3 0.236 4.188 3.960 -0.013 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 4.978 4.340 -0.013 0.000 0.250 392 L C 0.193 177.029 176.870 -0.056 0.000 1.117 392 L CA -1.208 53.607 54.840 -0.040 0.000 0.834 392 L CB 1.138 43.180 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 4.706 4.740 -0.013 0.000 0.201 393 N C 0.005 175.506 175.510 -0.015 0.000 1.131 393 N CA 0.222 53.253 53.050 -0.031 0.000 0.964 393 N CB 0.410 38.871 38.487 -0.043 0.000 1.579 393 N HN 0.556 nan 8.380 nan 0.000 0.573 394 T N -0.135 114.413 114.554 -0.011 0.000 3.003 394 T HA -0.074 4.268 4.350 -0.013 0.000 0.270 394 T C 1.556 176.253 174.700 -0.006 0.000 1.153 394 T CA 1.387 63.483 62.100 -0.006 0.000 1.089 394 T CB -0.413 68.452 68.868 -0.004 0.000 0.838 394 T HN 0.624 nan 8.240 nan 0.000 0.562 395 A N 2.524 125.339 122.820 -0.008 0.000 1.898 395 A HA -0.027 4.285 4.320 -0.013 0.000 0.214 395 A C 2.329 179.911 177.584 -0.003 0.000 1.183 395 A CA 0.973 53.006 52.037 -0.007 0.000 0.622 395 A CB -0.281 18.712 19.000 -0.011 0.000 0.824 395 A HN 0.612 nan 8.150 nan 0.000 0.444 396 N N 0.048 118.749 118.700 0.001 0.000 2.288 396 N HA 0.015 4.748 4.740 -0.013 0.000 0.199 396 N C 1.581 177.101 175.510 0.016 0.000 1.043 396 N CA 1.294 54.352 53.050 0.014 0.000 0.947 396 N CB -0.764 37.740 38.487 0.027 0.000 1.140 396 N HN 0.115 nan 8.380 nan 0.000 0.490 397 V N 1.884 121.816 119.914 0.030 0.000 2.378 397 V HA -0.445 3.667 4.120 -0.013 0.000 0.169 397 V C 2.404 178.516 176.094 0.029 0.000 0.985 397 V CA 2.814 65.139 62.300 0.041 0.000 1.533 397 V CB -1.699 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 -0.370 119.429 119.800 -0.002 0.000 2.030 398 Q HA -0.217 4.115 4.340 -0.013 0.000 0.204 398 Q C 2.393 178.356 176.000 -0.060 0.000 0.986 398 Q CA 2.163 57.950 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 0.902 121.373 120.500 -0.048 0.000 2.159 399 R HA -0.155 4.178 4.340 -0.013 0.000 0.237 399 R C 1.728 177.943 176.300 -0.142 0.000 1.131 399 R CA 1.626 57.688 56.100 -0.063 0.000 0.982 399 R CB -0.109 30.176 30.300 -0.026 0.000 0.868 399 R HN 0.277 nan 8.270 nan 0.000 0.453 400 V N -0.010 119.813 119.914 -0.152 0.000 2.379 400 V HA 0.027 4.139 4.120 -0.013 0.000 0.243 400 V C 2.662 178.227 176.094 -0.882 0.000 1.035 400 V CA 1.185 63.278 62.300 -0.345 0.000 1.035 400 V CB -1.285 30.608 31.823 0.117 0.000 0.673 400 V HN 0.395 nan 8.190 nan 0.000 0.457 401 A N 1.268 123.913 122.820 -0.292 0.000 1.909 401 A HA -0.363 3.949 4.320 -0.013 0.000 0.221 401 A C 2.246 179.573 177.584 -0.428 0.000 1.223 401 A CA 2.954 54.905 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 -0.491 119.679 120.400 -0.384 0.000 2.365 402 K HA 0.209 4.521 4.320 -0.013 0.000 0.199 402 K C 2.148 178.456 176.600 -0.486 0.000 1.045 402 K CA 0.627 56.730 56.287 -0.306 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 1.531 123.820 122.820 -0.886 0.000 1.858 403 A HA -0.145 4.167 4.320 -0.013 0.000 0.216 403 A C 1.903 178.829 177.584 -1.096 0.000 1.190 403 A CA 1.354 52.641 52.037 -1.249 0.000 0.617 403 A CB -0.653 17.584 19.000 -1.271 0.000 0.827 403 A HN 0.291 nan 8.150 nan 0.000 0.443 404 F N -0.164 119.562 119.950 -0.374 0.000 2.187 404 F HA 0.257 4.776 4.527 -0.013 0.000 0.295 404 F C 2.602 178.316 175.800 -0.144 0.000 1.091 404 F CA 0.342 58.196 58.000 -0.244 0.000 1.308 404 F CB -1.102 37.804 39.000 -0.156 0.000 1.030 404 F HN 0.170 nan 8.300 nan 0.000 0.487 405 A N 0.593 123.425 122.820 0.020 0.000 2.131 405 A HA 0.024 4.336 4.320 -0.013 0.000 0.220 405 A C 2.313 179.898 177.584 0.002 0.000 1.158 405 A CA 1.626 53.690 52.037 0.045 0.000 0.665 405 A CB -1.124 17.877 19.000 0.001 0.000 0.795 405 A HN 0.418 nan 8.150 nan 0.000 0.460 406 A N -0.603 122.165 122.820 -0.087 0.000 1.878 406 A HA 0.172 4.485 4.320 -0.013 0.000 0.213 406 A C 2.154 179.746 177.584 0.013 0.000 1.192 406 A CA 1.266 53.282 52.037 -0.035 0.000 0.619 406 A CB -0.799 18.171 19.000 -0.050 0.000 0.837 406 A HN 0.419 nan 8.150 nan 0.000 0.446 407 V N 1.310 121.204 119.914 -0.032 0.000 2.233 407 V HA -0.224 3.888 4.120 -0.013 0.000 0.247 407 V C 1.820 177.943 176.094 0.049 0.000 1.050 407 V CA 1.939 64.255 62.300 0.027 0.000 1.010 407 V CB -1.490 30.339 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 4.472 4.480 -0.013 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