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_D DATA FIRST_RESID 5 DATA SEQUENCE MFQKVDAYAG DPILTLMERF KEDPRSDKVN LSIGLYYNED GIIPQLQAVA DATA SEQUENCE EAEARLNAQP HGASLYLPME GLNCYRHAIA PLLFGADHPV LKQQRVATIQ DATA SEQUENCE TLGGSGALKV GADFLKRYFP ESGXXXXXVW VSDPTWENHV AIFAGAGFXE DATA SEQUENCE VSTYPWYDEA TNGVRFNDLL ATLKTLPARS IVLLHPCCHN PTGADLTNDQ DATA SEQUENCE WDAVIEILKA RELIPFLDIA YQGFGAGXME EDAYAIRAIA SAGLPALVSN DATA SEQUENCE SFSKIFSLYG ERVGGLSVMC EDAEAAGRVL GQLKATVRRN YSSPPNFGAQ DATA SEQUENCE VVAAVLNDEA LKASWLAEVE EMRTRILAMR QELVKVLSTE MPERNFDYLL DATA SEQUENCE NQRGMFSYTG LSAAQVDRLR EEFGVYLIAS GRMCVAGLNT ANVQRVAKAF DATA SEQUENCE AAVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.312 176.300 0.019 0.000 1.140 5 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 5 M CB 0.000 32.462 32.600 -0.229 0.000 1.302 6 F N 1.983 121.936 119.950 0.005 0.000 2.441 6 F HA 0.374 4.901 4.527 0.001 0.000 0.337 6 F C 0.885 176.690 175.800 0.008 0.000 1.182 6 F CA -0.398 57.606 58.000 0.007 0.000 1.279 6 F CB -0.165 38.839 39.000 0.006 0.000 1.614 6 F HN 0.424 nan 8.300 nan 0.000 0.574 7 Q N 0.376 120.186 119.800 0.016 0.000 2.245 7 Q HA 0.118 4.459 4.340 0.001 0.000 0.236 7 Q C 0.920 176.944 176.000 0.041 0.000 0.842 7 Q CA 0.185 55.986 55.803 -0.004 0.000 0.945 7 Q CB -0.060 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 1.276 121.713 120.400 0.060 0.000 2.574 8 K HA 0.062 4.382 4.320 0.001 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 2.435 122.405 119.914 0.093 0.000 2.357 9 V HA -0.061 4.060 4.120 0.001 0.000 0.239 9 V C 0.175 176.318 176.094 0.082 0.000 1.168 9 V CA -0.085 62.273 62.300 0.098 0.000 1.262 9 V CB -0.783 31.116 31.823 0.127 0.000 1.314 9 V HN 0.171 nan 8.190 nan 0.000 0.486 10 D N 3.456 123.901 120.400 0.075 0.000 2.455 10 D HA 0.319 4.959 4.640 0.001 0.000 0.241 10 D C 0.593 176.950 176.300 0.094 0.000 1.138 10 D CA 0.376 54.415 54.000 0.064 0.000 0.877 10 D CB 1.693 42.518 40.800 0.041 0.000 1.187 10 D HN 0.686 nan 8.370 nan 0.000 0.451 11 A N 3.452 126.316 122.820 0.073 0.000 2.462 11 A HA 0.085 4.405 4.320 0.001 0.000 0.243 11 A C -0.464 177.190 177.584 0.117 0.000 1.076 11 A CA 0.043 52.138 52.037 0.096 0.000 0.773 11 A CB 0.197 19.233 19.000 0.060 0.000 1.010 11 A HN 0.540 nan 8.150 nan 0.000 0.493 12 Y N 1.058 121.361 120.300 0.005 0.000 2.335 12 Y HA 0.407 4.958 4.550 0.001 0.000 0.323 12 Y C 1.372 177.270 175.900 -0.002 0.000 1.224 12 Y CA 0.569 58.669 58.100 -0.000 0.000 1.241 12 Y CB 1.613 40.071 38.460 -0.003 0.000 1.235 12 Y HN 0.770 nan 8.280 nan 0.000 0.492 13 A N 2.780 125.567 122.820 -0.056 0.000 1.933 13 A HA 0.217 4.538 4.320 0.001 0.000 0.218 13 A C 1.734 179.364 177.584 0.076 0.000 1.175 13 A CA 1.782 53.808 52.037 -0.019 0.000 0.628 13 A CB -1.301 17.644 19.000 -0.092 0.000 0.814 13 A HN 1.437 nan 8.150 nan 0.000 0.444 14 G N -1.235 107.683 108.800 0.197 0.000 2.728 14 G HA2 -0.204 3.756 3.960 0.001 0.000 0.269 14 G HA3 -0.204 3.756 3.960 0.001 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 1.967 122.399 120.400 0.053 0.000 2.363 15 D HA 0.486 5.126 4.640 0.001 0.000 0.258 15 D C -1.522 174.792 176.300 0.023 0.000 1.259 15 D CA -0.942 53.075 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 0.352 63.463 63.100 0.018 0.000 0.766 16 P CB 0.123 31.828 31.700 0.009 0.000 0.876 17 I N -4.711 115.869 120.570 0.017 0.000 3.883 17 I HA 0.165 4.336 4.170 0.001 0.000 0.326 17 I C 1.617 177.750 176.117 0.027 0.000 1.283 17 I CA 0.312 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 0.015 121.251 121.223 0.023 0.000 2.616 18 L HA 0.308 4.649 4.340 0.001 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 -0.003 4.347 4.350 0.001 0.000 0.269 19 T C 1.760 176.490 174.700 0.050 0.000 1.091 19 T CA 1.195 63.317 62.100 0.037 0.000 1.128 19 T CB -0.203 68.688 68.868 0.038 0.000 0.891 19 T HN 0.278 nan 8.240 nan 0.000 0.492 20 L N -0.003 121.255 121.223 0.058 0.000 2.465 20 L HA 0.044 4.385 4.340 0.001 0.000 0.224 20 L C 2.213 179.104 176.870 0.034 0.000 1.145 20 L CA 0.404 55.298 54.840 0.090 0.000 0.834 20 L CB -0.362 41.767 42.059 0.117 0.000 0.944 20 L HN 0.250 nan 8.230 nan 0.000 0.451 21 M N -0.732 118.872 119.600 0.007 0.000 2.319 21 M HA -0.103 4.378 4.480 0.001 0.000 0.265 21 M C 2.115 178.419 176.300 0.006 0.000 1.068 21 M CA 1.393 56.674 55.300 -0.032 0.000 1.118 21 M CB -0.245 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 4.282 4.350 0.001 0.000 0.189 22 E C 2.073 178.703 176.600 0.051 0.000 0.979 22 E CA 0.563 56.988 56.400 0.041 0.000 0.802 22 E CB -0.579 29.143 29.700 0.038 0.000 0.763 22 E HN 0.293 nan 8.360 nan 0.000 0.449 23 R N 0.416 120.958 120.500 0.070 0.000 2.226 23 R HA -0.141 4.200 4.340 0.001 0.000 0.246 23 R C 2.030 178.373 176.300 0.072 0.000 1.161 23 R CA 0.747 56.916 56.100 0.115 0.000 0.997 23 R CB -0.547 29.882 30.300 0.214 0.000 0.870 23 R HN 0.207 nan 8.270 nan 0.000 0.465 24 F N 0.941 120.709 119.950 -0.303 0.000 2.104 24 F HA -0.015 4.512 4.527 0.001 0.000 0.288 24 F C 1.996 177.665 175.800 -0.218 0.000 1.107 24 F CA 1.181 58.840 58.000 -0.568 0.000 1.208 24 F CB -0.255 38.219 39.000 -0.876 0.000 1.033 24 F HN -0.194 nan 8.300 nan 0.000 0.478 25 K N 0.053 120.601 120.400 0.248 0.000 2.286 25 K HA -0.167 4.154 4.320 0.001 0.000 0.203 25 K C 1.726 178.322 176.600 -0.008 0.000 1.045 25 K CA 1.489 57.864 56.287 0.147 0.000 0.935 25 K CB -0.139 32.449 32.500 0.147 0.000 0.737 25 K HN 0.357 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 4.295 4.350 0.001 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 0.181 nan 8.360 nan 0.000 0.466 27 D N 2.669 123.034 120.400 -0.058 0.000 2.358 27 D HA 0.060 4.700 4.640 0.001 0.000 0.258 27 D C -2.437 173.794 176.300 -0.115 0.000 1.223 27 D CA -1.878 52.093 54.000 -0.049 0.000 0.886 27 D CB 0.891 41.708 40.800 0.027 0.000 1.120 27 D HN -0.145 nan 8.370 nan 0.000 0.482 28 P HA 0.311 nan 4.420 nan 0.000 0.286 28 P C -0.779 176.472 177.300 -0.083 0.000 1.321 28 P CA -0.248 62.802 63.100 -0.084 0.000 0.790 28 P CB 0.829 32.497 31.700 -0.053 0.000 0.897 29 R N 1.275 121.712 120.500 -0.105 0.000 3.006 29 R HA 0.696 5.037 4.340 0.001 0.000 0.261 29 R C -0.277 175.978 176.300 -0.076 0.000 1.113 29 R CA -0.846 55.205 56.100 -0.083 0.000 0.973 29 R CB 0.411 30.661 30.300 -0.082 0.000 1.341 29 R HN 0.103 nan 8.270 nan 0.000 0.437 30 S N 0.085 115.753 115.700 -0.054 0.000 2.952 30 S HA 0.028 4.498 4.470 0.001 0.000 0.238 30 S C -0.856 173.731 174.600 -0.021 0.000 0.780 30 S CA -0.108 58.070 58.200 -0.036 0.000 1.150 30 S CB 0.253 63.436 63.200 -0.029 0.000 1.320 30 S HN 0.774 nan 8.310 nan 0.000 0.540 31 D N 0.905 121.294 120.400 -0.019 0.000 2.497 31 D HA 0.050 4.691 4.640 0.001 0.000 0.256 31 D C 0.195 176.510 176.300 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 0.541 120.955 120.400 0.023 0.000 2.126 32 K HA 0.577 4.897 4.320 0.001 0.000 0.257 32 K C -0.452 176.264 176.600 0.193 0.000 1.007 32 K CA -0.670 55.673 56.287 0.092 0.000 0.928 32 K CB 1.991 34.490 32.500 -0.003 0.000 1.013 32 K HN -0.132 nan 8.250 nan 0.000 0.473 33 V N 1.019 121.140 119.914 0.344 0.000 2.851 33 V HA 0.176 4.297 4.120 0.001 0.000 0.307 33 V C -1.166 175.223 176.094 0.491 0.000 1.129 33 V CA -1.128 61.378 62.300 0.343 0.000 0.932 33 V CB 1.912 33.843 31.823 0.180 0.000 1.024 33 V HN 0.891 nan 8.190 nan 0.000 0.426 34 N N 3.162 122.026 118.700 0.274 0.000 2.426 34 N HA 0.604 5.344 4.740 0.001 0.000 0.275 34 N C -0.053 175.498 175.510 0.069 0.000 1.019 34 N CA -0.335 52.751 53.050 0.061 0.000 0.941 34 N CB 1.574 39.775 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 4.430 4.340 0.001 0.000 0.287 35 L C 1.868 178.811 176.870 0.123 0.000 1.161 35 L CA 0.061 54.967 54.840 0.111 0.000 1.048 35 L CB -0.143 41.980 42.059 0.106 0.000 1.541 35 L HN 0.491 nan 8.230 nan 0.000 0.590 36 S N 0.821 116.600 115.700 0.133 0.000 2.382 36 S HA -0.121 4.349 4.470 0.001 0.000 0.228 36 S C 1.024 175.703 174.600 0.131 0.000 1.027 36 S CA 0.074 58.351 58.200 0.128 0.000 0.991 36 S CB -0.503 62.768 63.200 0.118 0.000 0.823 36 S HN 0.195 nan 8.310 nan 0.000 0.469 37 I N 2.937 123.562 120.570 0.091 0.000 3.075 37 I HA 0.125 4.296 4.170 0.001 0.000 0.320 37 I C 1.213 177.429 176.117 0.164 0.000 1.211 37 I CA 0.627 61.981 61.300 0.092 0.000 1.463 37 I CB 0.345 38.420 38.000 0.125 0.000 1.308 37 I HN 0.257 nan 8.210 nan 0.000 0.553 38 G N 7.396 116.298 108.800 0.169 0.000 3.702 38 G HA2 0.418 4.379 3.960 0.001 0.000 0.288 38 G HA3 0.418 4.379 3.960 0.001 0.000 0.288 38 G C 0.038 175.077 174.900 0.232 0.000 1.193 38 G CA -0.363 44.950 45.100 0.357 0.000 0.952 38 G HN 0.483 nan 8.290 nan 0.000 0.544 39 L N -1.995 119.205 121.223 -0.039 0.000 2.242 39 L HA 0.646 4.986 4.340 0.001 0.000 0.261 39 L C -0.358 176.349 176.870 -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 42.461 42.059 -0.389 0.000 1.562 39 L HN 0.024 nan 8.230 nan 0.000 0.509 40 Y N -0.438 119.640 120.300 -0.371 0.000 2.519 40 Y HA 0.560 5.111 4.550 0.001 0.000 0.324 40 Y C -1.502 174.081 175.900 -0.529 0.000 1.214 40 Y CA -0.895 56.995 58.100 -0.351 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 2.851 122.441 120.300 -1.183 0.000 2.278 41 Y HA 0.171 4.722 4.550 0.001 0.000 0.328 41 Y C -0.392 174.958 175.900 -0.917 0.000 1.166 41 Y CA -1.549 56.100 58.100 -0.751 0.000 1.211 41 Y CB 0.472 38.694 38.460 -0.396 0.000 1.167 41 Y HN 0.748 nan 8.280 nan 0.000 0.434 42 N N 1.881 120.359 118.700 -0.370 0.000 2.344 42 N HA -0.084 4.657 4.740 0.001 0.000 0.236 42 N C 1.482 176.952 175.510 -0.065 0.000 1.279 42 N CA 0.893 53.896 53.050 -0.079 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 1.355 121.547 120.200 -0.013 0.000 2.108 43 E HA -0.373 3.978 4.350 0.001 0.000 0.203 43 E C 0.153 176.741 176.600 -0.020 0.000 1.022 43 E CA 1.668 58.057 56.400 -0.017 0.000 0.823 43 E CB -0.335 29.371 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 4.558 4.640 0.001 0.000 0.240 44 D C 0.923 177.211 176.300 -0.019 0.000 1.062 44 D CA 1.034 55.035 54.000 0.003 0.000 0.959 44 D CB -0.448 40.368 40.800 0.026 0.000 0.877 44 D HN 0.538 nan 8.370 nan 0.000 0.528 45 G N 1.321 110.089 108.800 -0.052 0.000 2.166 45 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 45 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 45 G C 0.330 175.174 174.900 -0.094 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 0.784 121.384 120.570 0.049 0.000 2.892 46 I HA 0.618 4.789 4.170 0.001 0.000 0.306 46 I C -0.127 176.119 176.117 0.216 0.000 1.078 46 I CA -1.917 59.474 61.300 0.151 0.000 1.032 46 I CB 1.621 39.680 38.000 0.098 0.000 1.229 46 I HN 0.083 nan 8.210 nan 0.000 0.435 47 I N 4.437 125.155 120.570 0.246 0.000 2.312 47 I HA 0.523 4.694 4.170 0.001 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 0.141 38.276 38.000 0.225 0.000 1.371 47 I HN 0.306 nan 8.210 nan 0.000 0.468 48 P HA 0.355 nan 4.420 nan 0.000 0.285 48 P C -0.918 176.475 177.300 0.156 0.000 1.269 48 P CA -0.682 62.518 63.100 0.166 0.000 0.844 48 P CB 1.355 33.142 31.700 0.145 0.000 1.094 49 Q N 1.275 121.153 119.800 0.130 0.000 2.441 49 Q HA 0.288 4.629 4.340 0.001 0.000 0.234 49 Q C -0.531 175.535 176.000 0.110 0.000 1.078 49 Q CA -0.177 55.701 55.803 0.124 0.000 0.907 49 Q CB -1.160 27.645 28.738 0.113 0.000 1.269 49 Q HN 0.303 nan 8.270 nan 0.000 0.502 50 L N 3.958 125.248 121.223 0.111 0.000 2.769 50 L HA -0.275 4.065 4.340 0.001 0.000 0.293 50 L C 1.690 178.626 176.870 0.110 0.000 1.224 50 L CA 0.207 55.103 54.840 0.094 0.000 0.906 50 L CB 0.026 42.140 42.059 0.092 0.000 1.193 50 L HN 0.659 nan 8.230 nan 0.000 0.488 51 Q N 3.637 123.487 119.800 0.083 0.000 2.001 51 Q HA -0.415 3.926 4.340 0.001 0.000 0.222 51 Q C 2.167 178.222 176.000 0.091 0.000 1.063 51 Q CA 2.552 58.402 55.803 0.078 0.000 0.911 51 Q CB -0.797 27.979 28.738 0.063 0.000 1.041 51 Q HN 0.955 nan 8.270 nan 0.000 0.433 52 A N 0.571 123.464 122.820 0.121 0.000 1.894 52 A HA -0.272 4.049 4.320 0.001 0.000 0.220 52 A C 2.475 180.102 177.584 0.073 0.000 1.237 52 A CA 2.919 55.022 52.037 0.110 0.000 0.660 52 A CB -1.264 17.842 19.000 0.177 0.000 0.835 52 A HN 0.285 nan 8.150 nan 0.000 0.461 53 V N -0.209 119.764 119.914 0.098 0.000 2.370 53 V HA -0.336 3.785 4.120 0.001 0.000 0.252 53 V C 2.987 179.103 176.094 0.035 0.000 1.068 53 V CA 2.265 64.590 62.300 0.042 0.000 1.061 53 V CB -1.620 30.243 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 3.981 4.320 0.001 0.000 0.218 54 A C 2.174 179.783 177.584 0.043 0.000 1.209 54 A CA 2.369 54.440 52.037 0.056 0.000 0.639 54 A CB -0.719 18.315 19.000 0.057 0.000 0.835 54 A HN 0.629 nan 8.150 nan 0.000 0.450 55 E N -0.403 119.817 120.200 0.033 0.000 2.160 55 E HA -0.136 4.214 4.350 0.001 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 0.643 nan 8.360 nan 0.000 0.466 56 A N 1.745 124.563 122.820 -0.002 0.000 1.859 56 A HA -0.326 3.994 4.320 0.001 0.000 0.218 56 A C 1.987 179.579 177.584 0.013 0.000 1.209 56 A CA 2.170 54.191 52.037 -0.027 0.000 0.639 56 A CB -0.683 18.270 19.000 -0.079 0.000 0.835 56 A HN 0.181 nan 8.150 nan 0.000 0.450 57 E N -0.304 119.930 120.200 0.058 0.000 2.204 57 E HA 0.065 4.415 4.350 0.001 0.000 0.194 57 E C 2.004 178.656 176.600 0.087 0.000 0.989 57 E CA 0.942 57.422 56.400 0.134 0.000 0.824 57 E CB -0.299 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 -0.033 4.287 4.320 0.001 0.000 0.217 58 A C 1.771 179.373 177.584 0.031 0.000 1.153 58 A CA 0.963 53.024 52.037 0.041 0.000 0.692 58 A CB 0.038 19.058 19.000 0.034 0.000 0.799 58 A HN -0.006 nan 8.150 nan 0.000 0.458 59 R N -1.376 119.140 120.500 0.027 0.000 2.404 59 R HA 0.351 4.691 4.340 0.001 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 0.148 30.450 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 4.489 4.340 0.001 0.000 0.215 60 L C 1.156 178.056 176.870 0.049 0.000 1.108 60 L CA 1.457 56.328 54.840 0.052 0.000 0.830 60 L CB -0.243 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 -0.821 117.907 118.700 0.047 0.000 2.368 61 N HA -0.001 4.740 4.740 0.001 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 0.014 122.849 122.820 0.026 0.000 2.016 62 A HA -0.025 4.295 4.320 0.001 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 19.056 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 4.654 4.340 0.001 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 -0.209 28.536 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 0.534 32.263 31.700 0.048 0.000 0.753 65 H N 3.626 122.705 119.070 0.015 0.000 3.546 65 H HA -0.088 4.469 4.556 0.001 0.000 0.302 65 H C 1.404 176.739 175.328 0.013 0.000 0.982 65 H CA 2.394 58.453 56.048 0.018 0.000 0.957 65 H CB -0.599 29.174 29.762 0.017 0.000 1.721 65 H HN 0.591 nan 8.280 nan 0.000 1.052 66 G N -2.006 106.803 108.800 0.016 0.000 2.370 66 G HA2 0.465 4.426 3.960 0.001 0.000 0.225 66 G HA3 0.465 4.426 3.960 0.001 0.000 0.225 66 G C -0.674 174.104 174.900 -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 -0.915 121.754 122.820 -0.253 0.000 2.434 67 A HA 0.471 4.792 4.320 0.001 0.000 0.686 67 A C 0.678 178.015 177.584 -0.413 0.000 0.139 67 A CA 0.757 52.651 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 3.555 119.140 115.700 -0.191 0.000 2.870 68 S HA 0.321 4.791 4.470 0.001 0.000 0.334 68 S C 0.548 175.128 174.600 -0.034 0.000 1.115 68 S CA 0.376 58.557 58.200 -0.031 0.000 1.570 68 S CB -1.288 61.952 63.200 0.067 0.000 1.405 68 S HN 1.020 nan 8.310 nan 0.000 0.605 69 L N 4.831 126.021 121.223 -0.056 0.000 2.439 69 L HA 0.316 4.656 4.340 0.001 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 4.475 4.550 0.001 0.000 0.358 70 Y C 0.412 176.332 175.900 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 1.799 123.210 121.223 0.314 0.000 2.424 71 L HA 0.375 4.716 4.340 0.001 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 0.176 0.000 0.821 71 L CB 2.519 44.630 42.059 0.086 0.000 1.383 71 L HN 0.432 nan 8.230 nan 0.000 0.410 72 P HA 0.135 nan 4.420 nan 0.000 0.271 72 P C 0.318 177.652 177.300 0.058 0.000 1.216 72 P CA -0.326 62.813 63.100 0.065 0.000 0.776 72 P CB 0.744 32.465 31.700 0.036 0.000 0.881 73 M N 0.778 120.398 119.600 0.035 0.000 2.771 73 M HA -0.148 4.333 4.480 0.001 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 -0.682 119.523 120.200 0.009 0.000 2.330 74 E HA 0.088 4.439 4.350 0.001 0.000 0.200 74 E C 1.368 177.979 176.600 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 1.092 109.900 108.800 0.015 0.000 2.698 75 G HA2 -0.133 3.828 3.960 0.001 0.000 0.200 75 G HA3 -0.133 3.828 3.960 0.001 0.000 0.200 75 G C -0.511 174.366 174.900 -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 0.061 121.282 121.223 -0.004 0.000 2.703 76 L HA 0.607 4.947 4.340 0.001 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 0.040 0.000 0.936 76 L CB 1.067 43.150 42.059 0.040 0.000 1.482 76 L HN 0.307 nan 8.230 nan 0.000 0.432 77 N N 1.538 120.268 118.700 0.050 0.000 2.290 77 N HA -0.078 4.662 4.740 0.001 0.000 0.179 77 N C 1.054 176.621 175.510 0.095 0.000 1.016 77 N CA 1.330 54.395 53.050 0.026 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 4.412 4.460 0.001 0.000 0.283 78 C C 2.192 177.226 174.990 0.073 0.000 1.424 78 C CA 0.251 59.316 59.018 0.078 0.000 1.782 78 C CB -1.407 26.362 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 4.621 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 1.337 59.400 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 4.064 4.340 0.001 0.000 0.254 80 R C 0.050 176.342 176.300 -0.013 0.000 1.153 80 R CA 2.249 58.386 56.100 0.063 0.000 0.971 80 R CB -1.270 29.003 30.300 -0.045 0.000 0.878 80 R HN 0.564 nan 8.270 nan 0.000 0.449 81 H N -1.017 118.058 119.070 0.008 0.000 2.970 81 H HA 0.256 4.813 4.556 0.001 0.000 0.226 81 H C 0.568 175.849 175.328 -0.079 0.000 1.909 81 H CA -0.004 56.031 56.048 -0.021 0.000 1.388 81 H CB 0.440 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 4.299 4.320 0.001 0.000 0.163 82 A C 1.382 178.882 177.584 -0.141 0.000 2.134 82 A CA -0.266 51.701 52.037 -0.116 0.000 1.550 82 A CB -0.498 18.359 19.000 -0.239 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 3.991 4.170 0.001 0.000 0.233 83 I C 2.973 179.081 176.117 -0.016 0.000 1.054 83 I CA 1.588 62.847 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 1.662 124.515 122.820 0.056 0.000 1.896 84 A HA -0.191 4.129 4.320 0.001 0.000 0.220 84 A C -0.208 177.445 177.584 0.115 0.000 1.206 84 A CA 2.436 54.561 52.037 0.147 0.000 0.647 84 A CB -2.423 16.737 19.000 0.266 0.000 0.828 84 A HN 0.387 nan 8.150 nan 0.000 0.455 85 P HA -0.064 nan 4.420 nan 0.000 0.234 85 P C 0.838 178.130 177.300 -0.013 0.000 1.162 85 P CA 0.874 63.999 63.100 0.042 0.000 0.759 85 P CB -0.099 31.610 31.700 0.015 0.000 0.813 86 L N -1.844 119.348 121.223 -0.052 0.000 2.515 86 L HA 0.127 4.468 4.340 0.001 0.000 0.202 86 L C 2.510 179.308 176.870 -0.121 0.000 1.056 86 L CA 0.302 55.095 54.840 -0.078 0.000 0.847 86 L CB -0.710 41.295 42.059 -0.089 0.000 1.131 86 L HN -0.163 nan 8.230 nan 0.000 0.484 87 L N -1.488 119.608 121.223 -0.211 0.000 2.156 87 L HA -0.018 4.323 4.340 0.001 0.000 0.208 87 L C 0.898 177.466 176.870 -0.505 0.000 1.095 87 L CA 1.119 55.719 54.840 -0.399 0.000 0.770 87 L CB -0.467 41.230 42.059 -0.603 0.000 0.914 87 L HN 0.088 nan 8.230 nan 0.000 0.439 88 F N 1.708 121.561 119.950 -0.163 0.000 2.975 88 F HA 0.541 5.069 4.527 0.001 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 -0.315 0.000 1.282 88 F CB -0.565 38.311 39.000 -0.205 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 3.799 3.960 0.001 0.000 0.279 89 G HA3 -0.161 3.799 3.960 0.001 0.000 0.279 89 G C 1.116 176.028 174.900 0.020 0.000 1.345 89 G CA 0.018 45.094 45.100 -0.040 0.000 0.912 89 G HN 0.633 nan 8.290 nan 0.000 0.563 90 A N -0.664 122.178 122.820 0.036 0.000 1.832 90 A HA 0.313 4.633 4.320 0.001 0.000 0.214 90 A C 1.060 178.679 177.584 0.058 0.000 1.204 90 A CA 2.304 54.362 52.037 0.035 0.000 0.606 90 A CB -0.207 18.808 19.000 0.025 0.000 0.849 90 A HN 0.901 nan 8.150 nan 0.000 0.445 91 D N -1.121 119.328 120.400 0.082 0.000 2.462 91 D HA 0.548 5.188 4.640 0.001 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 1.048 41.870 40.800 0.037 0.000 1.098 91 D HN 0.382 nan 8.370 nan 0.000 0.541 92 H N 1.218 120.278 119.070 -0.016 0.000 2.670 92 H HA 0.356 4.913 4.556 0.001 0.000 0.361 92 H C -1.590 173.691 175.328 -0.079 0.000 1.169 92 H CA -2.115 53.905 56.048 -0.047 0.000 1.198 92 H CB 1.807 31.537 29.762 -0.052 0.000 1.700 92 H HN 0.101 nan 8.280 nan 0.000 0.542 93 P HA -0.176 nan 4.420 nan 0.000 0.215 93 P C 1.232 178.457 177.300 -0.125 0.000 1.157 93 P CA 1.886 64.883 63.100 -0.171 0.000 0.868 93 P CB 0.035 31.601 31.700 -0.222 0.000 0.788 94 V N -2.160 117.659 119.914 -0.158 0.000 2.688 94 V HA -0.201 3.919 4.120 0.001 0.000 0.256 94 V C 2.507 178.515 176.094 -0.144 0.000 1.084 94 V CA 1.318 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 0.991 122.171 121.223 -0.071 0.000 1.973 95 L HA -0.044 4.297 4.340 0.001 0.000 0.208 95 L C 2.574 179.440 176.870 -0.007 0.000 1.073 95 L CA 1.951 56.789 54.840 -0.004 0.000 0.746 95 L CB -0.946 41.146 42.059 0.055 0.000 0.891 95 L HN 0.292 nan 8.230 nan 0.000 0.433 96 K N -0.737 119.652 120.400 -0.017 0.000 2.288 96 K HA -0.088 4.232 4.320 0.001 0.000 0.201 96 K C 1.828 178.412 176.600 -0.027 0.000 1.048 96 K CA 0.696 56.971 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 0.968 120.742 119.800 -0.042 0.000 2.444 97 Q HA -0.006 4.335 4.340 0.001 0.000 0.206 97 Q C -0.400 175.579 176.000 -0.036 0.000 0.948 97 Q CA -0.056 55.720 55.803 -0.045 0.000 0.946 97 Q CB 0.009 28.709 28.738 -0.064 0.000 1.027 97 Q HN 0.269 nan 8.270 nan 0.000 0.513 98 Q N 0.290 120.075 119.800 -0.025 0.000 2.372 98 Q HA -0.238 4.102 4.340 0.001 0.000 0.333 98 Q C 0.172 176.162 176.000 -0.016 0.000 1.285 98 Q CA 0.843 56.642 55.803 -0.006 0.000 0.983 98 Q CB -1.098 27.648 28.738 0.014 0.000 1.229 98 Q HN 0.460 nan 8.270 nan 0.000 0.442 99 R N -0.829 119.646 120.500 -0.041 0.000 2.427 99 R HA 0.184 4.525 4.340 0.001 0.000 0.262 99 R C 0.235 176.512 176.300 -0.037 0.000 0.943 99 R CA 0.259 56.335 56.100 -0.040 0.000 1.081 99 R CB 0.227 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 -0.994 118.904 119.914 -0.026 0.000 2.277 100 V HA 0.639 4.760 4.120 0.001 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 0.865 32.711 31.823 0.039 0.000 1.052 100 V HN 0.207 nan 8.190 nan 0.000 0.462 101 A N 3.986 126.823 122.820 0.029 0.000 2.457 101 A HA 0.548 4.869 4.320 0.001 0.000 0.298 101 A C 0.758 178.362 177.584 0.034 0.000 1.288 101 A CA -0.028 52.019 52.037 0.016 0.000 0.956 101 A CB -0.555 18.443 19.000 -0.003 0.000 1.135 101 A HN 0.901 nan 8.150 nan 0.000 0.535 102 T N 3.384 117.959 114.554 0.035 0.000 2.762 102 T HA 0.465 4.815 4.350 0.001 0.000 0.303 102 T C -0.179 174.550 174.700 0.047 0.000 0.977 102 T CA -0.050 62.083 62.100 0.056 0.000 0.961 102 T CB 0.048 68.958 68.868 0.071 0.000 0.944 102 T HN 0.685 nan 8.240 nan 0.000 0.481 103 I N 1.679 122.284 120.570 0.059 0.000 2.433 103 I HA 0.412 4.582 4.170 0.001 0.000 0.292 103 I C -0.219 175.958 176.117 0.100 0.000 1.001 103 I CA -0.822 60.515 61.300 0.062 0.000 1.119 103 I CB 1.865 39.884 38.000 0.033 0.000 1.289 103 I HN 0.515 nan 8.210 nan 0.000 0.438 104 Q N 6.021 125.891 119.800 0.117 0.000 2.293 104 Q HA 0.343 4.683 4.340 0.001 0.000 0.263 104 Q C -0.900 175.145 176.000 0.075 0.000 1.002 104 Q CA -0.143 55.737 55.803 0.128 0.000 0.910 104 Q CB 0.688 29.436 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 4.819 4.350 0.001 0.000 0.279 105 T C 0.176 174.869 174.700 -0.011 0.000 0.991 105 T CA -0.861 61.274 62.100 0.058 0.000 0.950 105 T CB 0.521 69.423 68.868 0.057 0.000 1.223 105 T HN 0.554 nan 8.240 nan 0.000 0.585 106 L N 1.932 123.124 121.223 -0.053 0.000 2.328 106 L HA 0.542 4.883 4.340 0.001 0.000 0.280 106 L C 1.211 178.056 176.870 -0.041 0.000 1.111 106 L CA 0.044 54.832 54.840 -0.087 0.000 0.909 106 L CB -0.563 41.386 42.059 -0.183 0.000 1.277 106 L HN 1.155 nan 8.230 nan 0.000 0.433 107 G N 1.736 110.512 108.800 -0.039 0.000 2.955 107 G HA2 -0.174 3.786 3.960 0.001 0.000 0.604 107 G HA3 -0.174 3.786 3.960 0.001 0.000 0.604 107 G C 0.933 175.778 174.900 -0.092 0.000 1.572 107 G CA -0.309 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 0.171 108.886 108.800 -0.143 0.000 2.624 108 G HA2 -0.186 3.775 3.960 0.001 0.000 0.221 108 G HA3 -0.186 3.775 3.960 0.001 0.000 0.221 108 G C 2.253 177.158 174.900 0.008 0.000 1.169 108 G CA 2.278 47.312 45.100 -0.111 0.000 0.771 108 G HN 1.547 nan 8.290 nan 0.000 0.598 109 S N 0.780 116.516 115.700 0.061 0.000 2.380 109 S HA -0.190 4.281 4.470 0.001 0.000 0.229 109 S C 2.544 177.206 174.600 0.104 0.000 1.050 109 S CA 1.707 60.003 58.200 0.160 0.000 1.100 109 S CB -1.114 62.208 63.200 0.203 0.000 0.984 109 S HN 0.679 nan 8.310 nan 0.000 0.434 110 G N 1.385 110.220 108.800 0.058 0.000 2.505 110 G HA2 -0.148 3.812 3.960 0.001 0.000 0.220 110 G HA3 -0.148 3.812 3.960 0.001 0.000 0.220 110 G C 1.510 176.463 174.900 0.087 0.000 1.145 110 G CA 1.305 46.436 45.100 0.051 0.000 0.761 110 G HN 0.632 nan 8.290 nan 0.000 0.571 111 A N 0.826 123.690 122.820 0.072 0.000 1.828 111 A HA 0.040 4.360 4.320 0.001 0.000 0.215 111 A C 2.434 180.129 177.584 0.185 0.000 1.203 111 A CA 1.607 53.711 52.037 0.112 0.000 0.614 111 A CB -0.756 18.287 19.000 0.073 0.000 0.844 111 A HN 0.337 nan 8.150 nan 0.000 0.445 112 L N -0.203 121.134 121.223 0.189 0.000 2.064 112 L HA -0.310 4.030 4.340 0.001 0.000 0.216 112 L C 2.500 179.360 176.870 -0.016 0.000 1.077 112 L CA 2.162 57.099 54.840 0.161 0.000 0.766 112 L CB -0.630 41.518 42.059 0.148 0.000 0.890 112 L HN 0.468 nan 8.230 nan 0.000 0.435 113 K N 0.467 120.876 120.400 0.014 0.000 1.969 113 K HA -0.169 4.152 4.320 0.001 0.000 0.223 113 K C 1.869 178.472 176.600 0.005 0.000 1.048 113 K CA 2.474 58.740 56.287 -0.034 0.000 0.983 113 K CB -0.960 31.566 32.500 0.043 0.000 0.738 113 K HN 0.083 nan 8.250 nan 0.000 0.446 114 V N 0.741 120.713 119.914 0.097 0.000 2.278 114 V HA -0.238 3.882 4.120 0.001 0.000 0.251 114 V C 2.425 178.651 176.094 0.219 0.000 1.062 114 V CA 2.304 64.690 62.300 0.142 0.000 1.038 114 V CB -1.836 30.070 31.823 0.139 0.000 0.646 114 V HN 0.605 nan 8.190 nan 0.000 0.447 115 G N -0.090 108.855 108.800 0.243 0.000 2.556 115 G HA2 -0.304 3.656 3.960 0.001 0.000 0.220 115 G HA3 -0.304 3.656 3.960 0.001 0.000 0.220 115 G C 1.679 176.776 174.900 0.328 0.000 1.156 115 G CA 1.803 47.111 45.100 0.347 0.000 0.766 115 G HN 0.746 nan 8.290 nan 0.000 0.583 116 A N 0.306 123.204 122.820 0.131 0.000 1.878 116 A HA 0.116 4.436 4.320 0.001 0.000 0.213 116 A C 2.045 179.709 177.584 0.134 0.000 1.192 116 A CA 1.710 53.752 52.037 0.007 0.000 0.619 116 A CB -0.444 18.151 19.000 -0.675 0.000 0.837 116 A HN 0.276 nan 8.150 nan 0.000 0.446 117 D N -1.437 119.001 120.400 0.064 0.000 2.322 117 D HA -0.160 4.480 4.640 0.001 0.000 0.210 117 D C 1.295 177.701 176.300 0.176 0.000 0.983 117 D CA 1.435 55.480 54.000 0.076 0.000 0.902 117 D CB -0.128 40.708 40.800 0.060 0.000 0.905 117 D HN 0.472 nan 8.370 nan 0.000 0.483 118 F N 0.033 120.048 119.950 0.108 0.000 2.315 118 F HA 0.160 4.687 4.527 0.001 0.000 0.284 118 F C 1.613 177.574 175.800 0.269 0.000 1.049 118 F CA 0.427 58.518 58.000 0.152 0.000 1.323 118 F CB -0.719 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 -0.251 4.090 4.340 0.001 0.000 0.215 119 L C 2.416 179.442 176.870 0.260 0.000 1.095 119 L CA 1.337 56.066 54.840 -0.184 0.000 0.764 119 L CB -0.879 41.184 42.059 0.006 0.000 0.897 119 L HN 0.096 nan 8.230 nan 0.000 0.436 120 K N 0.164 120.662 120.400 0.164 0.000 2.228 120 K HA -0.037 4.283 4.320 0.001 0.000 0.202 120 K C 2.150 178.717 176.600 -0.055 0.000 1.051 120 K CA 0.881 57.140 56.287 -0.047 0.000 0.960 120 K CB -0.024 32.295 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 4.212 4.340 0.001 0.000 0.232 121 R C 0.994 176.976 176.300 -0.530 0.000 1.117 121 R CA 1.317 57.289 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 -2.864 117.439 120.300 0.004 0.000 2.437 122 Y HA 0.191 4.741 4.550 0.001 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 1.459 121.475 119.950 0.110 0.000 2.597 123 F HA 0.420 4.948 4.527 0.001 0.000 0.336 123 F C -1.994 173.896 175.800 0.150 0.000 1.432 123 F CA -2.579 55.500 58.000 0.132 0.000 1.120 123 F CB 0.536 39.617 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 0.794 178.167 177.300 0.121 0.000 1.167 124 P CA 1.200 64.333 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 4.431 4.350 0.001 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 29.528 29.700 0.144 0.000 0.828 125 E HN 0.150 nan 8.360 nan 0.000 0.481 126 S N 1.768 117.666 115.700 0.330 0.000 2.443 126 S HA 0.350 4.821 4.470 0.001 0.000 0.284 126 S C 0.501 175.284 174.600 0.304 0.000 1.206 126 S CA -0.111 58.272 58.200 0.304 0.000 1.074 126 S CB 0.912 64.281 63.200 0.281 0.000 0.963 126 S HN 0.220 nan 8.310 nan 0.000 0.501 134 W N 0.145 121.444 121.300 -0.002 0.000 3.439 134 W HA 0.788 5.448 4.660 0.001 0.000 0.323 134 W C -0.911 175.738 176.519 0.217 0.000 1.174 134 W CA -0.614 56.807 57.345 0.127 0.000 1.224 134 W CB 2.030 31.608 29.460 0.195 0.000 1.348 134 W HN 0.546 nan 8.180 nan 0.000 0.498 135 V N 0.404 120.489 119.914 0.285 0.000 3.001 135 V HA 0.659 4.780 4.120 0.001 0.000 0.314 135 V C 0.313 176.015 176.094 -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 32.962 31.823 -0.086 0.000 1.040 135 V HN 0.524 nan 8.190 nan 0.000 0.434 136 S N 0.951 116.136 115.700 -0.859 0.000 2.564 136 S HA 0.053 4.524 4.470 0.001 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 -0.341 0.000 0.881 136 S HN 0.939 nan 8.310 nan 0.000 0.555 137 D N 1.742 122.050 120.400 -0.153 0.000 2.434 137 D HA 0.435 5.075 4.640 0.001 0.000 0.275 137 D C -2.181 174.168 176.300 0.081 0.000 1.172 137 D CA -1.829 52.171 54.000 0.001 0.000 0.916 137 D CB 0.699 41.558 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 -0.610 176.485 177.300 -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 33.445 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 4.620 4.350 0.001 0.000 0.337 139 T C -1.931 172.563 174.700 -0.343 0.000 1.587 139 T CA -0.322 61.535 62.100 -0.405 0.000 1.066 139 T CB -0.102 68.631 68.868 -0.225 0.000 1.414 139 T HN 0.390 nan 8.240 nan 0.000 0.488 140 W N 3.601 124.506 121.300 -0.659 0.000 2.705 140 W HA -0.097 4.564 4.660 0.001 0.000 0.313 140 W C 1.413 177.775 176.519 -0.262 0.000 0.884 140 W CA 0.884 57.929 57.345 -0.500 0.000 1.041 140 W CB 0.047 29.181 29.460 -0.543 0.000 1.066 140 W HN 0.921 nan 8.180 nan 0.000 0.529 141 E N 3.058 122.890 120.200 -0.613 0.000 1.998 141 E HA -0.399 3.951 4.350 0.001 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 -1.106 0.000 2.187 142 N HA -0.260 4.480 4.740 0.001 0.000 0.194 142 N C 1.797 177.080 175.510 -0.378 0.000 1.002 142 N CA 0.735 53.285 53.050 -0.832 0.000 0.882 142 N CB -0.455 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 0.695 119.522 119.070 -0.404 0.000 2.275 143 H HA -0.217 4.340 4.556 0.001 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 -0.242 29.504 29.762 -0.027 0.000 1.349 143 H HN 0.014 nan 8.280 nan 0.000 0.501 144 V N 0.762 120.672 119.914 -0.006 0.000 2.223 144 V HA -0.391 3.730 4.120 0.001 0.000 0.246 144 V C 2.648 178.789 176.094 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 3.909 4.320 0.001 0.000 0.259 145 A C 1.949 179.603 177.584 0.118 0.000 2.387 145 A CA 3.596 55.665 52.037 0.053 0.000 0.996 145 A CB -1.426 17.571 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 3.784 4.170 0.001 0.000 0.243 146 I C 2.295 178.478 176.117 0.111 0.000 1.035 146 I CA 2.563 63.926 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 1.119 121.094 119.950 0.040 0.000 2.031 147 F HA -0.151 4.377 4.527 0.001 0.000 0.295 147 F C 2.654 178.587 175.800 0.222 0.000 1.133 147 F CA 1.620 59.702 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 -0.200 122.818 122.820 0.330 0.000 2.216 148 A HA 0.098 4.419 4.320 0.001 0.000 0.214 148 A C 2.183 179.837 177.584 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 -1.973 106.895 108.800 0.113 0.000 3.383 149 G HA2 0.391 4.351 3.960 0.001 0.000 0.251 149 G HA3 0.391 4.351 3.960 0.001 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 -1.392 121.430 122.820 0.003 0.000 2.474 150 A HA 0.573 4.893 4.320 0.001 0.000 0.221 150 A C 1.402 178.867 177.584 -0.198 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 -0.916 107.795 108.800 -0.148 0.000 2.181 151 G HA2 -0.091 3.869 3.960 0.001 0.000 0.152 151 G HA3 -0.091 3.869 3.960 0.001 0.000 0.152 151 G C -0.286 174.466 174.900 -0.245 0.000 1.026 151 G CA -0.167 44.821 45.100 -0.188 0.000 0.699 151 G HN 0.226 nan 8.290 nan 0.000 0.497 155 V N 1.176 121.065 119.914 -0.042 0.000 2.814 155 V HA -0.111 4.010 4.120 0.001 0.000 0.298 155 V C 0.935 176.844 176.094 -0.308 0.000 1.195 155 V CA 1.180 63.379 62.300 -0.168 0.000 1.323 155 V CB 0.328 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 2.113 117.499 115.700 -0.522 0.000 2.810 156 S HA 0.797 5.267 4.470 0.001 0.000 0.315 156 S C -0.106 174.379 174.600 -0.191 0.000 1.138 156 S CA 0.019 57.878 58.200 -0.568 0.000 0.889 156 S CB 2.182 64.499 63.200 -1.472 0.000 1.236 156 S HN 1.112 nan 8.310 nan 0.000 0.548 157 T N 0.877 115.450 114.554 0.032 0.000 2.829 157 T HA 0.703 5.054 4.350 0.001 0.000 0.280 157 T C -1.269 173.706 174.700 0.459 0.000 0.999 157 T CA -0.560 61.647 62.100 0.179 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 2.043 122.547 120.300 0.340 0.000 2.446 158 Y HA 0.737 5.287 4.550 0.001 0.000 0.345 158 Y C -2.933 173.103 175.900 0.227 0.000 0.984 158 Y CA -3.845 54.423 58.100 0.280 0.000 1.058 158 Y CB 1.130 39.735 38.460 0.242 0.000 1.220 158 Y HN 0.417 nan 8.280 nan 0.000 0.455 159 P HA -0.072 nan 4.420 nan 0.000 0.267 159 P C -0.030 177.485 177.300 0.358 0.000 1.328 159 P CA 0.366 63.630 63.100 0.273 0.000 0.990 159 P CB 0.264 32.073 31.700 0.182 0.000 1.168 160 W N 5.575 126.960 121.300 0.142 0.000 2.720 160 W HA 0.004 4.664 4.660 0.001 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 0.168 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 2.718 123.287 120.300 0.448 0.000 2.299 161 Y HA 0.252 4.802 4.550 0.001 0.000 0.335 161 Y C -0.598 175.366 175.900 0.106 0.000 1.287 161 Y CA -0.003 58.262 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 2.250 122.414 120.400 -0.393 0.000 2.575 162 D HA 0.187 4.827 4.640 0.001 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 4.100 4.350 0.001 0.000 0.201 163 E C 1.639 178.018 176.600 -0.368 0.000 1.016 163 E CA 1.628 57.778 56.400 -0.416 0.000 0.818 163 E CB -0.410 29.184 29.700 -0.177 0.000 0.749 163 E HN 0.601 nan 8.360 nan 0.000 0.453 164 A N 1.230 123.883 122.820 -0.278 0.000 1.827 164 A HA -0.211 4.109 4.320 0.001 0.000 0.215 164 A C 2.500 179.869 177.584 -0.359 0.000 1.212 164 A CA 3.395 55.286 52.037 -0.245 0.000 0.624 164 A CB -1.541 17.366 19.000 -0.155 0.000 0.853 164 A HN 0.446 nan 8.150 nan 0.000 0.450 165 T N -2.023 112.355 114.554 -0.293 0.000 2.946 165 T HA -0.247 4.103 4.350 0.001 0.000 0.270 165 T C 0.946 175.409 174.700 -0.395 0.000 1.129 165 T CA 1.498 63.434 62.100 -0.272 0.000 1.103 165 T CB -1.029 67.765 68.868 -0.123 0.000 0.839 165 T HN 0.635 nan 8.240 nan 0.000 0.544 166 N N 0.740 119.180 118.700 -0.433 0.000 2.644 166 N HA -0.209 4.532 4.740 0.001 0.000 0.248 166 N C 0.658 176.306 175.510 0.231 0.000 1.150 166 N CA 0.584 53.536 53.050 -0.163 0.000 0.727 166 N CB -1.175 37.062 38.487 -0.416 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 4.430 3.960 0.001 0.000 0.202 167 G HA3 0.470 4.430 3.960 0.001 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 0.880 120.818 119.914 0.041 0.000 2.655 168 V HA 0.523 4.643 4.120 0.001 0.000 0.301 168 V C -0.159 175.853 176.094 -0.138 0.000 1.082 168 V CA -0.736 61.488 62.300 -0.127 0.000 0.899 168 V CB 1.721 33.296 31.823 -0.414 0.000 1.014 168 V HN 0.508 nan 8.190 nan 0.000 0.429 169 R N 5.055 125.487 120.500 -0.114 0.000 5.010 169 R HA 0.017 4.358 4.340 0.001 0.000 0.175 169 R C 0.951 177.240 176.300 -0.017 0.000 2.216 169 R CA 0.136 56.205 56.100 -0.051 0.000 1.778 169 R CB -0.614 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 4.106 4.527 0.001 0.000 0.305 170 F C 1.510 177.219 175.800 -0.150 0.000 1.289 170 F CA 2.591 60.468 58.000 -0.206 0.000 1.259 170 F CB -0.911 37.981 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 4.490 4.740 0.001 0.000 0.200 171 N C 1.467 176.983 175.510 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 0.354 nan 8.380 nan 0.000 0.438 172 D N -0.063 120.344 120.400 0.011 0.000 2.286 172 D HA -0.201 4.440 4.640 0.001 0.000 0.195 172 D C 1.833 178.149 176.300 0.027 0.000 1.012 172 D CA 1.126 55.134 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 -1.602 119.645 121.223 0.041 0.000 2.316 173 L HA 0.130 4.470 4.340 0.001 0.000 0.207 173 L C 2.194 179.068 176.870 0.008 0.000 1.070 173 L CA 0.307 55.172 54.840 0.041 0.000 0.820 173 L CB -0.291 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 0.848 122.091 121.223 0.034 0.000 2.151 174 L HA -0.277 4.064 4.340 0.001 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 -0.657 41.428 42.059 0.044 0.000 0.891 174 L HN 0.585 nan 8.230 nan 0.000 0.435 175 A N -1.360 121.444 122.820 -0.026 0.000 2.030 175 A HA -0.066 4.255 4.320 0.001 0.000 0.215 175 A C 2.203 179.755 177.584 -0.053 0.000 1.164 175 A CA 1.235 53.249 52.037 -0.038 0.000 0.697 175 A CB -0.381 18.600 19.000 -0.031 0.000 0.827 175 A HN 0.376 nan 8.150 nan 0.000 0.457 176 T N 1.160 115.683 114.554 -0.051 0.000 2.708 176 T HA -0.151 4.199 4.350 0.001 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 68.358 68.868 -0.039 0.000 0.865 176 T HN 0.325 nan 8.240 nan 0.000 0.435 177 L N 0.846 121.971 121.223 -0.162 0.000 2.042 177 L HA -0.054 4.287 4.340 0.001 0.000 0.210 177 L C 2.164 178.941 176.870 -0.156 0.000 1.076 177 L CA 1.438 56.157 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 -0.545 119.793 120.400 -0.103 0.000 2.664 178 K HA -0.027 4.293 4.320 0.001 0.000 0.193 178 K C 1.021 177.575 176.600 -0.077 0.000 1.028 178 K CA 0.817 57.060 56.287 -0.074 0.000 1.005 178 K CB -0.318 32.152 32.500 -0.050 0.000 0.815 178 K HN 0.375 nan 8.250 nan 0.000 0.496 179 T N -0.106 114.378 114.554 -0.117 0.000 2.964 179 T HA 0.166 4.517 4.350 0.001 0.000 0.250 179 T C 0.534 175.160 174.700 -0.123 0.000 0.982 179 T CA -0.415 61.624 62.100 -0.103 0.000 0.959 179 T CB 0.269 69.075 68.868 -0.103 0.000 1.141 179 T HN 0.030 nan 8.240 nan 0.000 0.494 180 L N 3.465 124.559 121.223 -0.215 0.000 2.558 180 L HA 0.087 4.427 4.340 0.001 0.000 0.301 180 L C -1.450 175.383 176.870 -0.061 0.000 1.267 180 L CA -1.093 53.617 54.840 -0.218 0.000 0.854 180 L CB -0.434 41.440 42.059 -0.309 0.000 1.103 180 L HN 0.109 nan 8.230 nan 0.000 0.522 181 P HA 0.076 nan 4.420 nan 0.000 0.333 181 P C -0.772 176.563 177.300 0.058 0.000 1.343 181 P CA -0.414 62.724 63.100 0.063 0.000 0.761 181 P CB 0.307 32.080 31.700 0.121 0.000 1.701 182 A N -0.323 122.546 122.820 0.082 0.000 2.350 182 A HA 0.237 4.558 4.320 0.001 0.000 0.293 182 A C 0.239 177.888 177.584 0.108 0.000 1.231 182 A CA -0.265 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 1.377 121.927 120.500 0.084 0.000 2.564 183 R HA -0.124 4.216 4.340 0.001 0.000 0.298 183 R C -0.792 175.569 176.300 0.101 0.000 1.011 183 R CA 1.008 57.157 56.100 0.081 0.000 0.867 183 R CB -1.342 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 3.787 119.543 115.700 0.092 0.000 2.478 184 S HA 0.463 4.933 4.470 0.001 0.000 0.312 184 S C 0.767 175.446 174.600 0.132 0.000 1.094 184 S CA -1.092 57.205 58.200 0.162 0.000 1.081 184 S CB 1.281 64.637 63.200 0.259 0.000 1.007 184 S HN 0.303 nan 8.310 nan 0.000 0.475 185 I N 1.938 122.569 120.570 0.101 0.000 3.245 185 I HA 0.128 4.299 4.170 0.001 0.000 0.290 185 I C 0.080 176.301 176.117 0.173 0.000 1.269 185 I CA 0.182 61.532 61.300 0.082 0.000 1.383 185 I CB -0.808 37.187 38.000 -0.008 0.000 1.337 185 I HN 0.301 nan 8.210 nan 0.000 0.599 186 V N 4.785 124.793 119.914 0.156 0.000 2.789 186 V HA 0.321 4.442 4.120 0.001 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 5.080 4.340 0.001 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 4.815 4.340 0.001 0.000 0.262 188 L C -0.563 176.439 176.870 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 3.695 122.914 119.070 0.248 0.000 2.673 189 H HA 0.304 4.860 4.556 0.001 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 1.857 31.617 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 0.305 177.872 177.300 0.446 0.000 1.150 190 P CA 0.536 63.812 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 -2.611 116.936 119.300 0.412 0.000 3.082 191 C HA 0.549 5.009 4.460 0.001 0.000 0.324 191 C C -0.119 175.106 174.990 0.391 0.000 1.210 191 C CA -1.090 58.148 59.018 0.366 0.000 1.366 191 C CB 0.413 28.315 27.740 0.270 0.000 1.756 191 C HN 0.364 nan 8.230 nan 0.000 0.485 192 C N 2.626 122.099 119.300 0.289 0.000 2.619 192 C HA -0.134 4.327 4.460 0.001 0.000 0.243 192 C C 0.739 175.778 174.990 0.081 0.000 1.189 192 C CA 1.101 60.245 59.018 0.211 0.000 2.652 192 C CB -3.414 24.485 27.740 0.266 0.000 1.614 192 C HN 1.199 nan 8.230 nan 0.000 0.386 193 H N 1.733 120.691 119.070 -0.186 0.000 2.830 193 H HA 0.186 4.743 4.556 0.001 0.000 0.382 193 H C 0.655 175.581 175.328 -0.670 0.000 1.423 193 H CA 0.481 56.128 56.048 -0.669 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 1.626 119.701 118.700 -1.042 0.000 2.503 194 N HA 0.095 4.836 4.740 0.001 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 40.348 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 0.220 195 P C 1.092 177.973 177.300 -0.697 0.000 1.154 195 P CA 0.896 63.573 63.100 -0.704 0.000 0.830 195 P CB 0.226 31.686 31.700 -0.400 0.000 0.803 196 T N -0.070 113.782 114.554 -1.170 0.000 2.755 196 T HA -0.166 4.185 4.350 0.001 0.000 0.266 196 T C 1.475 175.941 174.700 -0.389 0.000 1.041 196 T CA 1.772 63.265 62.100 -1.011 0.000 1.147 196 T CB -1.701 66.605 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 -0.013 3.947 3.960 0.001 0.000 0.297 197 G HA3 -0.013 3.947 3.960 0.001 0.000 0.297 197 G C 0.128 175.071 174.900 0.072 0.000 0.965 197 G CA 0.207 45.290 45.100 -0.029 0.000 1.134 197 G HN 1.171 nan 8.290 nan 0.000 0.511 198 A N 0.697 123.640 122.820 0.206 0.000 3.410 198 A HA 0.544 4.864 4.320 0.001 0.000 0.276 198 A C 0.600 178.398 177.584 0.357 0.000 0.995 198 A CA 0.198 52.380 52.037 0.241 0.000 0.934 198 A CB 0.517 19.634 19.000 0.196 0.000 1.191 198 A HN 0.447 nan 8.150 nan 0.000 0.511 199 D N 0.806 121.413 120.400 0.345 0.000 2.169 199 D HA 0.378 5.018 4.640 0.001 0.000 0.253 199 D C 0.693 176.990 176.300 -0.006 0.000 1.257 199 D CA 0.057 54.257 54.000 0.334 0.000 0.976 199 D CB 0.337 41.378 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 4.953 4.340 0.001 0.000 0.248 200 L C 0.188 176.959 176.870 -0.165 0.000 1.071 200 L CA -1.129 53.492 54.840 -0.365 0.000 0.901 200 L CB 1.341 42.877 42.059 -0.872 0.000 1.497 200 L HN 0.167 nan 8.230 nan 0.000 0.442 201 T N -0.498 113.935 114.554 -0.202 0.000 2.934 201 T HA 0.267 4.617 4.350 0.001 0.000 0.283 201 T C 0.982 175.692 174.700 0.018 0.000 1.005 201 T CA -0.458 61.615 62.100 -0.045 0.000 1.041 201 T CB 0.773 69.612 68.868 -0.048 0.000 1.042 201 T HN 0.728 nan 8.240 nan 0.000 0.505 202 N N 3.022 121.675 118.700 -0.078 0.000 2.021 202 N HA -0.186 4.555 4.740 0.001 0.000 0.198 202 N C 1.280 176.756 175.510 -0.057 0.000 1.041 202 N CA 1.908 54.713 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 0.748 121.128 120.400 -0.033 0.000 2.242 203 D HA -0.237 4.403 4.640 0.001 0.000 0.190 203 D C 2.232 178.596 176.300 0.107 0.000 1.012 203 D CA 2.092 56.124 54.000 0.054 0.000 0.875 203 D CB -0.126 40.698 40.800 0.040 0.000 0.922 203 D HN 0.610 nan 8.370 nan 0.000 0.448 204 Q N -0.975 118.877 119.800 0.088 0.000 2.302 204 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 204 Q C 1.803 177.877 176.000 0.123 0.000 0.936 204 Q CA 0.338 56.233 55.803 0.153 0.000 0.886 204 Q CB -0.729 28.111 28.738 0.170 0.000 0.986 204 Q HN 0.521 nan 8.270 nan 0.000 0.487 205 W N 2.444 123.743 121.300 -0.002 0.000 2.341 205 W HA -0.177 4.483 4.660 0.001 0.000 0.283 205 W C 1.384 177.965 176.519 0.104 0.000 1.215 205 W CA 1.013 58.378 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 4.438 4.640 0.001 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 0.444 123.364 122.820 0.167 0.000 2.121 207 A HA -0.063 4.257 4.320 0.001 0.000 0.218 207 A C 2.384 180.044 177.584 0.127 0.000 1.154 207 A CA 0.714 52.825 52.037 0.123 0.000 0.679 207 A CB -0.471 18.593 19.000 0.106 0.000 0.795 207 A HN 0.119 nan 8.150 nan 0.000 0.458 208 V N 0.551 120.566 119.914 0.168 0.000 2.216 208 V HA -0.304 3.817 4.120 0.001 0.000 0.242 208 V C 2.401 178.580 176.094 0.143 0.000 1.042 208 V CA 2.378 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 -0.003 120.680 120.570 0.187 0.000 2.208 209 I HA -0.274 3.897 4.170 0.001 0.000 0.245 209 I C 2.433 178.600 176.117 0.084 0.000 1.097 209 I CA 1.951 63.328 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 1.703 121.956 120.200 0.088 0.000 2.149 210 E HA -0.280 4.070 4.350 0.001 0.000 0.215 210 E C 1.817 178.440 176.600 0.037 0.000 1.055 210 E CA 2.695 59.131 56.400 0.060 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 4.199 4.170 0.001 0.000 0.286 211 I C 2.101 178.218 176.117 0.001 0.000 1.268 211 I CA 0.295 61.601 61.300 0.009 0.000 1.414 211 I CB -0.122 37.876 38.000 -0.004 0.000 1.074 211 I HN 0.110 nan 8.210 nan 0.000 0.457 212 L N 1.100 122.332 121.223 0.015 0.000 2.072 212 L HA -0.076 4.264 4.340 0.001 0.000 0.205 212 L C 2.627 179.503 176.870 0.011 0.000 1.079 212 L CA 1.473 56.318 54.840 0.007 0.000 0.752 212 L CB -0.232 41.845 42.059 0.031 0.000 0.906 212 L HN 0.301 nan 8.230 nan 0.000 0.436 213 K N 0.355 120.767 120.400 0.021 0.000 2.067 213 K HA -0.069 4.251 4.320 0.001 0.000 0.203 213 K C 1.918 178.526 176.600 0.014 0.000 1.048 213 K CA 1.197 57.494 56.287 0.018 0.000 0.954 213 K CB -0.045 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 2.487 125.315 122.820 0.014 0.000 1.873 214 A HA -0.156 4.165 4.320 0.001 0.000 0.218 214 A C 2.131 179.719 177.584 0.006 0.000 1.193 214 A CA 1.426 53.469 52.037 0.010 0.000 0.629 214 A CB -0.496 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 -0.379 120.121 120.500 -0.001 0.000 2.316 215 R HA 0.030 4.371 4.340 0.001 0.000 0.202 215 R C -0.372 175.930 176.300 0.003 0.000 1.029 215 R CA 0.536 56.632 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 -0.192 4.159 4.350 0.001 0.000 0.170 216 E C -1.366 175.246 176.600 0.019 0.000 1.556 216 E CA 0.375 56.787 56.400 0.019 0.000 1.185 216 E CB -0.852 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 2.764 123.995 121.223 0.013 0.000 2.540 217 L HA 0.541 4.882 4.340 0.001 0.000 0.256 217 L C -0.217 176.654 176.870 0.001 0.000 1.001 217 L CA -0.939 53.907 54.840 0.009 0.000 0.843 217 L CB 1.451 43.504 42.059 -0.010 0.000 1.436 217 L HN 0.231 nan 8.230 nan 0.000 0.410 218 I N 3.634 124.196 120.570 -0.013 0.000 2.396 218 I HA 0.258 4.428 4.170 0.001 0.000 0.289 218 I C -2.160 173.959 176.117 0.004 0.000 1.056 218 I CA -1.247 60.025 61.300 -0.046 0.000 1.365 218 I CB 0.794 38.712 38.000 -0.136 0.000 1.407 218 I HN 0.245 nan 8.210 nan 0.000 0.509 219 P HA 0.214 nan 4.420 nan 0.000 0.300 219 P C -0.953 176.395 177.300 0.081 0.000 1.356 219 P CA -0.389 62.746 63.100 0.058 0.000 0.823 219 P CB 0.730 32.456 31.700 0.042 0.000 0.934 220 F N 5.475 125.436 119.950 0.019 0.000 2.347 220 F HA 0.403 4.930 4.527 0.001 0.000 0.366 220 F C -0.822 174.997 175.800 0.032 0.000 1.107 220 F CA -1.603 56.416 58.000 0.031 0.000 1.058 220 F CB 0.674 39.703 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 4.859 4.340 0.001 0.000 0.269 221 L C -0.775 176.275 176.870 0.301 0.000 1.084 221 L CA 0.096 55.084 54.840 0.246 0.000 0.802 221 L CB 1.130 43.228 42.059 0.065 0.000 1.175 221 L HN 0.628 nan 8.230 nan 0.000 0.448 222 D N 3.356 123.812 120.400 0.093 0.000 2.927 222 D HA 0.368 5.008 4.640 0.001 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 1.701 42.452 40.800 -0.081 0.000 1.677 222 D HN 0.556 nan 8.370 nan 0.000 0.511 223 I N 2.356 122.819 120.570 -0.178 0.000 2.586 223 I HA 0.586 4.757 4.170 0.001 0.000 0.288 223 I C -0.258 175.737 176.117 -0.203 0.000 1.147 223 I CA -0.446 60.766 61.300 -0.146 0.000 1.047 223 I CB 1.696 39.661 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 4.566 4.320 0.001 0.000 0.212 224 A C -0.172 176.978 177.584 -0.722 0.000 1.178 224 A CA 0.840 52.460 52.037 -0.694 0.000 0.698 224 A CB 0.061 18.330 19.000 -1.218 0.000 0.842 224 A HN 0.674 nan 8.150 nan 0.000 0.458 225 Y N -0.083 120.332 120.300 0.193 0.000 2.488 225 Y HA 0.480 5.030 4.550 0.001 0.000 0.330 225 Y C -0.084 175.925 175.900 0.181 0.000 1.013 225 Y CA -0.859 57.407 58.100 0.276 0.000 1.304 225 Y CB 0.701 39.416 38.460 0.424 0.000 1.098 225 Y HN 0.132 nan 8.280 nan 0.000 0.498 226 Q N 1.899 121.776 119.800 0.128 0.000 2.274 226 Q HA 0.445 4.785 4.340 0.001 0.000 0.256 226 Q C 0.756 176.685 176.000 -0.118 0.000 0.927 226 Q CA 0.490 56.309 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 3.716 3.960 0.001 0.000 0.237 227 G HA3 -0.245 3.716 3.960 0.001 0.000 0.237 227 G C -0.115 174.676 174.900 -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 0.170 120.104 119.950 -0.027 0.000 2.746 228 F HA 0.390 4.917 4.527 0.001 0.000 0.313 228 F C 2.101 177.889 175.800 -0.019 0.000 1.095 228 F CA 0.635 58.607 58.000 -0.046 0.000 1.224 228 F CB 0.279 39.261 39.000 -0.030 0.000 1.060 228 F HN 0.204 nan 8.300 nan 0.000 0.584 229 G N -0.676 108.250 108.800 0.210 0.000 2.688 229 G HA2 0.269 4.229 3.960 0.001 0.000 0.214 229 G HA3 0.269 4.229 3.960 0.001 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 -1.401 121.475 122.820 0.092 0.000 2.074 230 A HA 0.672 4.993 4.320 0.001 0.000 0.200 230 A C 0.986 178.598 177.584 0.046 0.000 1.335 230 A CA 1.340 53.417 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 1.467 nan 8.150 nan 0.000 0.475 234 E N 1.430 121.631 120.200 0.000 0.000 2.510 234 E HA -0.112 4.239 4.350 0.001 0.000 0.202 234 E C 0.931 177.555 176.600 0.039 0.000 1.072 234 E CA 0.728 57.131 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 1.647 121.878 120.200 0.053 0.000 2.001 235 E HA -0.149 4.202 4.350 0.001 0.000 0.195 235 E C 1.586 178.253 176.600 0.112 0.000 1.002 235 E CA 0.954 57.408 56.400 0.091 0.000 0.819 235 E CB -0.370 29.372 29.700 0.069 0.000 0.769 235 E HN 0.317 nan 8.360 nan 0.000 0.454 236 D N 0.532 120.986 120.400 0.090 0.000 2.309 236 D HA -0.102 4.539 4.640 0.001 0.000 0.212 236 D C 1.476 177.818 176.300 0.069 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 -0.107 4.213 4.320 0.001 0.000 0.214 237 A C 1.884 179.452 177.584 -0.026 0.000 1.152 237 A CA 0.138 52.156 52.037 -0.032 0.000 0.728 237 A CB -0.610 18.349 19.000 -0.068 0.000 0.814 237 A HN 0.204 nan 8.150 nan 0.000 0.464 238 Y N 1.350 121.593 120.300 -0.094 0.000 2.038 238 Y HA -0.403 4.148 4.550 0.001 0.000 0.266 238 Y C 2.455 178.243 175.900 -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 37.430 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 0.014 0.000 1.901 239 A HA -0.385 3.936 4.320 0.001 0.000 0.227 239 A C 2.244 179.680 177.584 -0.246 0.000 1.551 239 A CA 3.580 55.396 52.037 -0.368 0.000 0.769 239 A CB -1.742 16.847 19.000 -0.684 0.000 0.845 239 A HN 0.735 nan 8.150 nan 0.000 0.481 240 I N -1.251 119.204 120.570 -0.191 0.000 2.182 240 I HA -0.385 3.785 4.170 0.001 0.000 0.248 240 I C 2.461 178.608 176.117 0.050 0.000 1.073 240 I CA 2.261 63.521 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 0.210 nan 8.210 nan 0.000 0.420 241 R N 1.601 122.058 120.500 -0.072 0.000 2.147 241 R HA -0.098 4.242 4.340 0.001 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 4.093 4.320 0.001 0.000 0.222 242 A C 2.298 179.876 177.584 -0.009 0.000 1.175 242 A CA 2.085 54.058 52.037 -0.107 0.000 0.651 242 A CB -0.915 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 3.999 4.170 0.001 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 1.081 123.955 122.820 0.090 0.000 1.819 244 A HA -0.195 4.125 4.320 0.001 0.000 0.215 244 A C 2.416 179.983 177.584 -0.029 0.000 1.226 244 A CA 2.375 54.429 52.037 0.028 0.000 0.608 244 A CB -1.294 17.694 19.000 -0.021 0.000 0.877 244 A HN 0.488 nan 8.150 nan 0.000 0.452 245 S N 0.344 116.054 115.700 0.017 0.000 2.534 245 S HA -0.072 4.398 4.470 0.001 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 4.324 4.320 0.001 0.000 0.224 246 A C 1.928 179.503 177.584 -0.016 0.000 1.179 246 A CA 2.240 54.254 52.037 -0.038 0.000 0.670 246 A CB -2.033 16.955 19.000 -0.021 0.000 0.817 246 A HN 0.918 nan 8.150 nan 0.000 0.475 247 G N -2.257 106.539 108.800 -0.007 0.000 3.107 247 G HA2 0.348 4.308 3.960 0.001 0.000 0.155 247 G HA3 0.348 4.308 3.960 0.001 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 -1.936 119.280 121.223 -0.011 0.000 1.284 248 L HA 0.211 4.552 4.340 0.001 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 63.210 63.100 -0.006 0.000 0.834 249 P CB 2.241 33.941 31.700 -0.001 0.000 1.150 250 A N 0.031 122.838 122.820 -0.021 0.000 2.441 250 A HA 0.555 4.876 4.320 0.001 0.000 0.295 250 A C -2.493 175.045 177.584 -0.077 0.000 0.992 250 A CA -0.403 51.617 52.037 -0.027 0.000 0.603 250 A CB 0.356 19.367 19.000 0.018 0.000 1.385 250 A HN 0.565 nan 8.150 nan 0.000 0.470 251 L N 0.334 121.472 121.223 -0.141 0.000 2.737 251 L HA 0.671 5.011 4.340 0.001 0.000 0.261 251 L C -1.540 175.106 176.870 -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 3.549 123.347 119.914 -0.193 0.000 2.975 252 V HA 0.924 5.045 4.120 0.001 0.000 0.318 252 V C -0.213 175.853 176.094 -0.047 0.000 1.077 252 V CA 0.258 62.501 62.300 -0.096 0.000 1.000 252 V CB 2.381 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 2.946 118.675 115.700 0.047 0.000 2.423 253 S HA 0.333 4.804 4.470 0.001 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 0.094 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 5.150 4.740 0.001 0.000 0.250 254 N C -0.338 174.914 175.510 -0.431 0.000 1.272 254 N CA -0.062 52.842 53.050 -0.244 0.000 0.928 254 N CB 0.793 39.175 38.487 -0.175 0.000 1.158 254 N HN 0.697 nan 8.380 nan 0.000 0.463 255 S N 1.685 117.164 115.700 -0.368 0.000 2.605 255 S HA 0.372 4.842 4.470 0.001 0.000 0.308 255 S C -0.212 174.303 174.600 -0.141 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 2.624 122.619 119.950 0.076 0.000 2.343 256 F HA 0.217 4.745 4.527 0.001 0.000 0.286 256 F C 2.748 178.627 175.800 0.130 0.000 1.057 256 F CA 0.245 58.377 58.000 0.219 0.000 1.365 256 F CB -1.453 37.697 39.000 0.251 0.000 1.114 256 F HN 0.584 nan 8.300 nan 0.000 0.545 257 S N 0.962 116.768 115.700 0.178 0.000 2.451 257 S HA -0.326 4.145 4.470 0.001 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 -0.062 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 0.472 120.778 120.400 -0.156 0.000 2.021 258 K HA 0.153 4.473 4.320 0.001 0.000 0.205 258 K C 2.126 178.798 176.600 0.120 0.000 1.047 258 K CA 0.911 57.182 56.287 -0.026 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 0.401 121.081 120.570 0.182 0.000 3.010 259 I HA -0.196 3.975 4.170 0.001 0.000 0.271 259 I C 0.690 176.725 176.117 -0.136 0.000 1.293 259 I CA 1.092 62.441 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 4.790 4.527 0.001 0.000 0.332 260 F C 1.198 176.983 175.800 -0.024 0.000 1.056 260 F CA -0.012 58.038 58.000 0.083 0.000 1.178 260 F CB 0.394 39.442 39.000 0.080 0.000 1.037 260 F HN -0.184 nan 8.300 nan 0.000 0.580 261 S N 1.021 116.718 115.700 -0.005 0.000 3.926 261 S HA -0.113 4.357 4.470 0.001 0.000 0.478 261 S C -0.628 173.900 174.600 -0.121 0.000 0.830 261 S CA 0.606 58.711 58.200 -0.160 0.000 1.318 261 S CB -1.570 61.675 63.200 0.075 0.000 0.848 261 S HN 0.434 nan 8.310 nan 0.000 0.628 262 L N -0.565 120.457 121.223 -0.335 0.000 2.512 262 L HA 0.356 4.697 4.340 0.001 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 -0.731 41.320 42.059 -0.014 0.000 0.968 262 L HN 0.228 nan 8.230 nan 0.000 0.517 263 Y N 0.248 120.621 120.300 0.122 0.000 2.352 263 Y HA 0.123 4.674 4.550 0.001 0.000 0.292 263 Y C 2.269 178.218 175.900 0.082 0.000 1.136 263 Y CA 0.990 59.151 58.100 0.102 0.000 1.227 263 Y CB -1.046 37.472 38.460 0.096 0.000 0.991 263 Y HN 0.368 nan 8.280 nan 0.000 0.545 264 G N 0.236 109.230 108.800 0.322 0.000 2.421 264 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 264 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 264 G C 1.581 176.563 174.900 0.136 0.000 1.171 264 G CA 1.125 46.343 45.100 0.196 0.000 0.775 264 G HN 0.245 nan 8.290 nan 0.000 0.543 265 E N 0.101 120.376 120.200 0.125 0.000 2.077 265 E HA -0.036 4.314 4.350 0.001 0.000 0.193 265 E C 0.625 177.257 176.600 0.053 0.000 0.989 265 E CA 0.167 56.620 56.400 0.089 0.000 0.800 265 E CB -0.022 29.711 29.700 0.054 0.000 0.746 265 E HN 0.306 nan 8.360 nan 0.000 0.452 266 R N -1.169 119.370 120.500 0.065 0.000 1.761 266 R HA -0.092 4.248 4.340 0.001 0.000 0.392 266 R C -0.837 175.477 176.300 0.022 0.000 1.218 266 R CA 0.702 56.829 56.100 0.045 0.000 0.940 266 R CB -2.782 27.527 30.300 0.015 0.000 2.917 266 R HN 0.077 nan 8.270 nan 0.000 0.491 267 V N -1.275 118.683 119.914 0.073 0.000 2.789 267 V HA 0.951 5.071 4.120 0.001 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 1.123 nan 8.190 nan 0.000 0.430 268 G N 1.555 110.310 108.800 -0.076 0.000 2.746 268 G HA2 0.735 4.695 3.960 0.001 0.000 0.297 268 G HA3 0.735 4.695 3.960 0.001 0.000 0.297 268 G C -0.188 174.442 174.900 -0.450 0.000 1.426 268 G CA -0.078 44.617 45.100 -0.675 0.000 0.989 268 G HN 1.352 nan 8.290 nan 0.000 0.520 269 G N -0.868 107.477 108.800 -0.759 0.000 2.569 269 G HA2 0.661 4.622 3.960 0.001 0.000 0.249 269 G HA3 0.661 4.622 3.960 0.001 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 -0.027 121.205 121.223 0.015 0.000 2.705 270 L HA 0.614 4.954 4.340 0.001 0.000 0.260 270 L C -0.851 176.039 176.870 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 43.956 42.059 0.055 0.000 1.427 270 L HN 0.659 nan 8.230 nan 0.000 0.432 271 S N 3.377 119.086 115.700 0.014 0.000 2.626 271 S HA 0.681 5.152 4.470 0.001 0.000 0.275 271 S C -0.593 174.024 174.600 0.028 0.000 1.175 271 S CA -0.755 57.472 58.200 0.044 0.000 0.982 271 S CB 1.168 64.432 63.200 0.106 0.000 1.093 271 S HN 0.533 nan 8.310 nan 0.000 0.472 272 V N 2.695 122.621 119.914 0.021 0.000 3.441 272 V HA 0.693 4.813 4.120 0.001 0.000 0.300 272 V C 0.037 176.147 176.094 0.027 0.000 1.062 272 V CA -0.791 61.518 62.300 0.016 0.000 1.064 272 V CB 0.849 32.712 31.823 0.065 0.000 1.197 272 V HN 1.016 nan 8.190 nan 0.000 0.451 273 M N 1.087 120.696 119.600 0.014 0.000 2.387 273 M HA 0.430 4.911 4.480 0.001 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 0.812 33.390 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 0.538 4.998 4.460 0.001 0.000 0.412 274 C C 1.754 176.734 174.990 -0.016 0.000 1.588 274 C CA -0.130 58.890 59.018 0.003 0.000 1.861 274 C CB 1.538 29.289 27.740 0.018 0.000 1.983 274 C HN 1.025 nan 8.230 nan 0.000 0.497 275 E N 0.780 120.973 120.200 -0.013 0.000 2.011 275 E HA -0.030 4.321 4.350 0.001 0.000 0.191 275 E C 0.046 176.632 176.600 -0.023 0.000 0.980 275 E CA 0.840 57.227 56.400 -0.022 0.000 0.814 275 E CB -0.752 28.938 29.700 -0.016 0.000 0.775 275 E HN 0.709 nan 8.360 nan 0.000 0.454 276 D N 1.875 122.266 120.400 -0.016 0.000 2.554 276 D HA -0.002 4.639 4.640 0.001 0.000 0.251 276 D C 0.803 177.093 176.300 -0.017 0.000 1.213 276 D CA 0.320 54.311 54.000 -0.016 0.000 0.900 276 D CB 0.864 41.657 40.800 -0.012 0.000 1.135 276 D HN 0.105 nan 8.370 nan 0.000 0.522 277 A N 3.201 126.010 122.820 -0.019 0.000 2.139 277 A HA -0.246 4.074 4.320 0.001 0.000 0.221 277 A C 2.019 179.596 177.584 -0.013 0.000 1.159 277 A CA 1.275 53.301 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 0.353 120.545 120.200 -0.013 0.000 2.230 278 E HA -0.007 4.344 4.350 0.001 0.000 0.192 278 E C 1.949 178.541 176.600 -0.015 0.000 0.987 278 E CA 0.984 57.376 56.400 -0.012 0.000 0.841 278 E CB -0.342 29.351 29.700 -0.012 0.000 0.783 278 E HN 0.465 nan 8.360 nan 0.000 0.481 279 A N 1.913 124.725 122.820 -0.013 0.000 1.858 279 A HA 0.002 4.322 4.320 0.001 0.000 0.216 279 A C 2.373 179.951 177.584 -0.011 0.000 1.190 279 A CA 1.862 53.893 52.037 -0.011 0.000 0.617 279 A CB -0.923 18.075 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 0.315 4.636 4.320 0.001 0.000 0.203 280 A C 1.723 179.297 177.584 -0.016 0.000 1.272 280 A CA 1.326 53.358 52.037 -0.009 0.000 0.847 280 A CB -1.035 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 0.333 109.121 108.800 -0.020 0.000 2.763 281 G HA2 -0.011 3.949 3.960 0.001 0.000 0.205 281 G HA3 -0.011 3.949 3.960 0.001 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 0.483 120.960 120.500 -0.037 0.000 2.189 282 R HA 0.123 4.463 4.340 0.001 0.000 0.223 282 R C 2.147 178.402 176.300 -0.075 0.000 1.092 282 R CA 0.749 56.819 56.100 -0.049 0.000 0.989 282 R CB -0.809 29.463 30.300 -0.047 0.000 0.876 282 R HN 0.202 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 3.872 4.120 0.001 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 31.309 31.823 -0.037 0.000 0.641 283 V HN 0.305 nan 8.190 nan 0.000 0.445 284 L N 0.460 121.629 121.223 -0.089 0.000 1.963 284 L HA -0.214 4.126 4.340 0.001 0.000 0.220 284 L C 2.569 179.381 176.870 -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 0.460 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 3.646 3.960 0.001 0.000 0.220 285 G HA3 -0.315 3.646 3.960 0.001 0.000 0.220 285 G C 1.456 176.300 174.900 -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 0.047 4.387 4.340 0.001 0.000 0.200 286 Q C 2.873 178.734 176.000 -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 -0.283 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 4.203 4.340 0.001 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 41.379 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 4.141 4.320 0.001 0.000 0.202 288 K C 1.889 178.435 176.600 -0.090 0.000 1.045 288 K CA 1.224 57.459 56.287 -0.087 0.000 0.936 288 K CB -0.012 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 4.313 4.320 0.001 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 -0.195 18.776 19.000 -0.049 0.000 0.871 289 A HN 0.163 nan 8.150 nan 0.000 0.460 290 T N -0.175 114.335 114.554 -0.073 0.000 3.007 290 T HA -0.033 4.317 4.350 0.001 0.000 0.270 290 T C 1.574 176.223 174.700 -0.086 0.000 1.107 290 T CA 1.392 63.465 62.100 -0.046 0.000 1.118 290 T CB -0.050 68.819 68.868 0.001 0.000 0.889 290 T HN 0.111 nan 8.240 nan 0.000 0.506 291 V N 0.721 120.548 119.914 -0.144 0.000 3.052 291 V HA 0.079 4.199 4.120 0.001 0.000 0.254 291 V C 2.510 178.411 176.094 -0.322 0.000 1.100 291 V CA 0.869 62.994 62.300 -0.292 0.000 1.112 291 V CB -0.399 31.238 31.823 -0.310 0.000 0.738 291 V HN 0.291 nan 8.190 nan 0.000 0.469 292 R N 1.059 121.451 120.500 -0.180 0.000 2.092 292 R HA -0.059 4.281 4.340 0.001 0.000 0.231 292 R C 1.437 177.670 176.300 -0.111 0.000 1.119 292 R CA 0.952 56.974 56.100 -0.130 0.000 0.970 292 R CB -0.006 30.248 30.300 -0.078 0.000 0.864 292 R HN 0.555 nan 8.270 nan 0.000 0.440 293 R N 0.179 120.623 120.500 -0.094 0.000 4.496 293 R HA 0.205 4.545 4.340 0.001 0.000 0.211 293 R C 0.127 176.393 176.300 -0.056 0.000 1.738 293 R CA -0.051 56.014 56.100 -0.059 0.000 1.528 293 R CB -0.073 30.204 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 2.734 294 N HA -0.064 4.677 4.740 0.001 0.000 0.364 294 N C -0.210 175.347 175.510 0.078 0.000 0.794 294 N CA 0.288 53.333 53.050 -0.008 0.000 1.726 294 N CB 0.194 38.641 38.487 -0.067 0.000 0.886 294 N HN 0.369 nan 8.380 nan 0.000 1.702 295 Y N -0.766 119.537 120.300 0.004 0.000 2.666 295 Y HA 0.621 5.171 4.550 0.001 0.000 0.260 295 Y C 1.075 176.980 175.900 0.008 0.000 1.089 295 Y CA 0.676 58.776 58.100 -0.001 0.000 1.246 295 Y CB 0.268 38.721 38.460 -0.011 0.000 1.353 295 Y HN 0.185 nan 8.280 nan 0.000 0.558 296 S N 0.651 116.195 115.700 -0.261 0.000 3.186 296 S HA -0.227 4.243 4.470 0.001 0.000 0.249 296 S C 0.221 174.771 174.600 -0.082 0.000 1.453 296 S CA 1.590 59.726 58.200 -0.106 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 2.700 118.473 115.700 0.122 0.000 2.557 297 S HA 0.775 5.246 4.470 0.001 0.000 0.291 297 S C -2.901 171.892 174.600 0.322 0.000 1.116 297 S CA -1.293 57.018 58.200 0.185 0.000 0.992 297 S CB 2.118 65.407 63.200 0.148 0.000 1.028 297 S HN 0.441 nan 8.310 nan 0.000 0.484 298 P HA 0.209 nan 4.420 nan 0.000 0.273 298 P C -2.466 174.828 177.300 -0.011 0.000 1.252 298 P CA -0.801 62.380 63.100 0.136 0.000 0.809 298 P CB -0.598 31.152 31.700 0.084 0.000 1.017 299 P HA -0.011 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 0.021 63.087 63.100 -0.057 0.000 0.780 299 P CB 0.633 32.298 31.700 -0.057 0.000 0.901 300 N N 1.725 120.429 118.700 0.007 0.000 2.174 300 N HA -0.124 4.616 4.740 0.001 0.000 0.191 300 N C 1.509 177.056 175.510 0.061 0.000 1.059 300 N CA 0.516 53.590 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 -0.202 4.325 4.527 0.001 0.000 0.296 301 F C 2.408 178.163 175.800 -0.075 0.000 1.119 301 F CA 2.369 60.333 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 -1.033 107.738 108.800 -0.048 0.000 2.681 302 G HA2 -0.315 3.646 3.960 0.001 0.000 0.224 302 G HA3 -0.315 3.646 3.960 0.001 0.000 0.224 302 G C 1.647 176.399 174.900 -0.247 0.000 1.100 302 G CA 1.545 46.544 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 4.503 4.320 0.001 0.000 0.212 303 A C 2.197 179.699 177.584 -0.135 0.000 1.238 303 A CA 1.616 53.467 52.037 -0.310 0.000 0.613 303 A CB -0.520 18.169 19.000 -0.518 0.000 0.904 303 A HN 0.308 nan 8.150 nan 0.000 0.457 304 Q N 0.022 119.729 119.800 -0.156 0.000 2.124 304 Q HA -0.288 4.052 4.340 0.001 0.000 0.215 304 Q C 2.097 177.972 176.000 -0.210 0.000 1.015 304 Q CA 3.373 59.093 55.803 -0.139 0.000 0.890 304 Q CB -0.904 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 -2.200 117.489 119.914 -0.375 0.000 2.219 305 V HA -0.279 3.841 4.120 0.001 0.000 0.248 305 V C 2.082 177.958 176.094 -0.363 0.000 1.053 305 V CA 2.135 64.190 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 -0.408 0.000 2.439 306 V HA -0.215 3.906 4.120 0.001 0.000 0.253 306 V C 2.653 178.465 176.094 -0.470 0.000 1.074 306 V CA 1.825 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 0.855 123.532 122.820 -0.239 0.000 3.291 307 A HA 0.061 4.381 4.320 0.001 0.000 0.157 307 A C 2.274 179.719 177.584 -0.232 0.000 0.779 307 A CA 1.408 53.329 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 -1.584 121.140 122.820 -0.159 0.000 2.354 308 A HA 0.033 4.353 4.320 0.001 0.000 0.214 308 A C 1.677 179.163 177.584 -0.163 0.000 1.232 308 A CA 1.782 53.735 52.037 -0.140 0.000 0.699 308 A CB -1.029 17.913 19.000 -0.098 0.000 0.774 308 A HN 0.648 nan 8.150 nan 0.000 0.512 309 V N -1.014 118.762 119.914 -0.230 0.000 2.599 309 V HA -0.131 3.990 4.120 0.001 0.000 0.245 309 V C 2.100 178.026 176.094 -0.279 0.000 1.046 309 V CA 1.833 63.987 62.300 -0.243 0.000 1.065 309 V CB -0.361 31.272 31.823 -0.317 0.000 0.703 309 V HN 0.708 nan 8.190 nan 0.000 0.464 310 L N -1.563 119.458 121.223 -0.337 0.000 2.554 310 L HA 0.283 4.623 4.340 0.001 0.000 0.225 310 L C 1.666 178.407 176.870 -0.216 0.000 1.104 310 L CA 0.802 55.444 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 4.660 4.740 0.001 0.000 0.178 311 N C 0.246 175.697 175.510 -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 38.698 38.487 -0.113 0.000 0.984 311 N HN 0.206 nan 8.380 nan 0.000 0.434 312 D N 1.165 121.504 120.400 -0.100 0.000 2.411 312 D HA 0.030 4.670 4.640 0.001 0.000 0.225 312 D C 0.714 176.976 176.300 -0.063 0.000 1.156 312 D CA -0.048 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 4.116 4.350 0.001 0.000 0.199 313 E C 1.697 178.288 176.600 -0.015 0.000 1.005 313 E CA 1.197 57.576 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 4.174 4.320 0.001 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 -0.623 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 -1.315 119.908 121.223 0.001 0.000 2.313 315 L HA 0.005 4.346 4.340 0.001 0.000 0.214 315 L C 2.366 179.265 176.870 0.048 0.000 1.119 315 L CA 1.346 56.197 54.840 0.018 0.000 0.809 315 L CB -0.411 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 0.966 121.370 120.400 0.006 0.000 2.148 316 K HA -0.080 4.241 4.320 0.001 0.000 0.204 316 K C 2.125 178.821 176.600 0.160 0.000 1.050 316 K CA 1.030 57.331 56.287 0.024 0.000 0.942 316 K CB 0.045 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 0.479 123.361 122.820 0.103 0.000 1.826 317 A HA -0.144 4.176 4.320 0.001 0.000 0.214 317 A C 2.087 179.733 177.584 0.104 0.000 1.212 317 A CA 1.820 53.911 52.037 0.090 0.000 0.605 317 A CB -1.311 17.717 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 4.206 4.470 0.001 0.000 0.238 318 S C 1.691 176.349 174.600 0.097 0.000 1.028 318 S CA 2.002 60.248 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 1.114 122.388 121.300 -0.043 0.000 2.444 319 W HA 0.127 4.787 4.660 0.001 0.000 0.308 319 W C 1.945 178.398 176.519 -0.109 0.000 1.183 319 W CA 0.801 58.109 57.345 -0.061 0.000 1.340 319 W CB -0.729 28.709 29.460 -0.037 0.000 1.138 319 W HN 0.332 nan 8.180 nan 0.000 0.510 320 L N 1.987 123.317 121.223 0.177 0.000 2.081 320 L HA -0.094 4.246 4.340 0.001 0.000 0.212 320 L C 2.195 178.898 176.870 -0.279 0.000 1.080 320 L CA 2.770 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 -0.810 121.917 122.820 -0.154 0.000 1.854 321 A HA -0.207 4.114 4.320 0.001 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 -0.713 18.250 19.000 -0.062 0.000 0.832 321 A HN 0.577 nan 8.150 nan 0.000 0.442 322 E N -0.464 119.605 120.200 -0.218 0.000 2.023 322 E HA -0.171 4.180 4.350 0.001 0.000 0.196 322 E C 1.904 178.288 176.600 -0.360 0.000 1.003 322 E CA 1.603 57.868 56.400 -0.225 0.000 0.809 322 E CB -0.323 29.259 29.700 -0.198 0.000 0.755 322 E HN 0.215 nan 8.360 nan 0.000 0.449 323 V N 0.955 120.481 119.914 -0.647 0.000 2.380 323 V HA -0.290 3.831 4.120 0.001 0.000 0.251 323 V C 2.311 178.017 176.094 -0.647 0.000 1.063 323 V CA 2.547 64.331 62.300 -0.861 0.000 1.055 323 V CB -0.397 30.530 31.823 -1.493 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 4.107 4.350 0.001 0.000 0.191 324 E C 2.250 178.749 176.600 -0.168 0.000 0.987 324 E CA 2.010 58.235 56.400 -0.291 0.000 0.799 324 E CB -0.620 28.957 29.700 -0.205 0.000 0.752 324 E HN 0.738 nan 8.360 nan 0.000 0.449 325 E N -0.075 120.038 120.200 -0.146 0.000 2.153 325 E HA -0.197 4.153 4.350 0.001 0.000 0.194 325 E C 1.892 178.483 176.600 -0.015 0.000 0.988 325 E CA 1.352 57.714 56.400 -0.064 0.000 0.811 325 E CB -0.125 29.541 29.700 -0.056 0.000 0.746 325 E HN 0.343 nan 8.360 nan 0.000 0.466 326 M N 0.648 120.221 119.600 -0.046 0.000 2.108 326 M HA -0.186 4.295 4.480 0.001 0.000 0.261 326 M C 2.602 179.027 176.300 0.208 0.000 1.066 326 M CA 1.671 57.013 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 4.319 4.340 0.001 0.000 0.203 327 R C 1.686 178.040 176.300 0.091 0.000 1.011 327 R CA 1.121 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 1.765 116.350 114.554 0.051 0.000 2.701 328 T HA -0.133 4.217 4.350 0.001 0.000 0.263 328 T C 1.731 176.451 174.700 0.034 0.000 1.040 328 T CA 1.941 64.057 62.100 0.027 0.000 1.147 328 T CB -0.071 68.802 68.868 0.008 0.000 0.865 328 T HN 0.537 nan 8.240 nan 0.000 0.426 329 R N 0.939 121.468 120.500 0.049 0.000 2.075 329 R HA 0.082 4.422 4.340 0.001 0.000 0.232 329 R C 2.366 178.685 176.300 0.033 0.000 1.126 329 R CA 1.270 57.396 56.100 0.045 0.000 0.963 329 R CB -0.851 29.489 30.300 0.067 0.000 0.858 329 R HN 0.300 nan 8.270 nan 0.000 0.435 330 I N 1.428 122.024 120.570 0.044 0.000 2.145 330 I HA -0.290 3.880 4.170 0.001 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 0.203 121.429 121.223 0.004 0.000 2.627 331 L HA 0.058 4.399 4.340 0.001 0.000 0.233 331 L C 2.012 178.885 176.870 0.005 0.000 1.144 331 L CA 0.230 55.072 54.840 0.004 0.000 0.892 331 L CB -0.185 41.883 42.059 0.016 0.000 1.039 331 L HN 0.150 nan 8.230 nan 0.000 0.442 332 A N -1.269 121.554 122.820 0.005 0.000 2.140 332 A HA 0.134 4.455 4.320 0.001 0.000 0.209 332 A C 2.147 179.729 177.584 -0.003 0.000 1.181 332 A CA 0.202 52.241 52.037 0.004 0.000 0.824 332 A CB 0.067 19.073 19.000 0.009 0.000 0.879 332 A HN 0.233 nan 8.150 nan 0.000 0.480 333 M N -1.251 118.343 119.600 -0.009 0.000 2.357 333 M HA 0.083 4.564 4.480 0.001 0.000 0.266 333 M C 2.107 178.392 176.300 -0.024 0.000 1.095 333 M CA 0.908 56.197 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 0.632 121.117 120.500 -0.025 0.000 2.249 334 R HA -0.127 4.213 4.340 0.001 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 4.290 4.340 0.001 0.000 0.201 335 Q C 1.471 177.461 176.000 -0.017 0.000 0.938 335 Q CA 0.690 56.489 55.803 -0.007 0.000 0.872 335 Q CB 0.367 29.105 28.738 -0.001 0.000 0.971 335 Q HN 0.197 nan 8.270 nan 0.000 0.494 336 E N 0.870 121.059 120.200 -0.018 0.000 2.204 336 E HA -0.068 4.282 4.350 0.001 0.000 0.195 336 E C 1.826 178.406 176.600 -0.033 0.000 0.990 336 E CA 0.588 56.976 56.400 -0.020 0.000 0.821 336 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 336 E HN 0.199 nan 8.360 nan 0.000 0.477 337 L N -0.462 120.735 121.223 -0.045 0.000 2.240 337 L HA -0.037 4.304 4.340 0.001 0.000 0.211 337 L C 1.870 178.650 176.870 -0.149 0.000 1.106 337 L CA 0.730 55.526 54.840 -0.073 0.000 0.793 337 L CB -0.339 41.664 42.059 -0.093 0.000 0.927 337 L HN 0.069 nan 8.230 nan 0.000 0.446 338 V N -0.896 118.951 119.914 -0.112 0.000 3.235 338 V HA -0.075 4.046 4.120 0.001 0.000 0.259 338 V C 2.352 178.379 176.094 -0.112 0.000 1.133 338 V CA 0.761 62.983 62.300 -0.130 0.000 1.128 338 V CB -0.226 31.596 31.823 -0.001 0.000 0.757 338 V HN 0.347 nan 8.190 nan 0.000 0.469 339 K N 0.918 121.271 120.400 -0.077 0.000 2.005 339 K HA -0.005 4.315 4.320 0.001 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 4.153 4.120 0.001 0.000 0.273 340 V C 1.701 177.718 176.094 -0.128 0.000 1.248 340 V CA 0.763 63.018 62.300 -0.074 0.000 1.170 340 V CB -0.611 31.184 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 0.228 4.568 4.340 0.001 0.000 0.218 341 L C 2.300 178.883 176.870 -0.477 0.000 1.048 341 L CA 0.604 55.136 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 4.405 4.470 0.001 0.000 0.229 342 S C 1.585 176.251 174.600 0.110 0.000 0.972 342 S CA 0.917 59.218 58.200 0.170 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 0.860 115.428 114.554 0.023 0.000 3.046 343 T HA 0.104 4.454 4.350 0.001 0.000 0.242 343 T C 1.476 176.197 174.700 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 0.830 121.042 120.200 0.019 0.000 2.442 344 E HA 0.185 4.535 4.350 0.001 0.000 0.195 344 E C 0.387 177.046 176.600 0.097 0.000 1.030 344 E CA 0.512 56.932 56.400 0.034 0.000 0.869 344 E CB 0.359 30.057 29.700 -0.003 0.000 0.857 344 E HN 0.411 nan 8.360 nan 0.000 0.505 345 M N 1.110 120.822 119.600 0.186 0.000 3.432 345 M HA 0.133 4.613 4.480 0.001 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 34.839 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 1.474 64.654 63.100 0.133 0.000 0.790 346 P CB -0.101 31.647 31.700 0.080 0.000 0.780 347 E N -0.356 119.850 120.200 0.010 0.000 2.304 347 E HA 0.284 4.634 4.350 0.001 0.000 0.212 347 E C 0.463 176.993 176.600 -0.118 0.000 1.185 347 E CA -0.263 56.112 56.400 -0.043 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 4.806 4.340 0.001 0.000 0.270 348 R C -1.467 174.383 176.300 -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 4.979 4.740 0.001 0.000 0.234 349 N C -0.908 174.151 175.510 -0.752 0.000 1.001 349 N CA -0.135 52.502 53.050 -0.689 0.000 0.926 349 N CB 0.493 38.591 38.487 -0.649 0.000 1.130 349 N HN 0.390 nan 8.380 nan 0.000 0.510 350 F N -0.108 119.729 119.950 -0.187 0.000 2.692 350 F HA 0.183 4.710 4.527 0.001 0.000 0.303 350 F C 1.215 176.936 175.800 -0.131 0.000 1.114 350 F CA -0.314 57.622 58.000 -0.107 0.000 1.361 350 F CB 0.112 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 -0.504 119.783 120.400 -0.188 0.000 2.178 351 D HA -0.193 4.448 4.640 0.001 0.000 0.201 351 D C 1.915 178.197 176.300 -0.030 0.000 0.980 351 D CA 1.420 55.338 54.000 -0.136 0.000 0.842 351 D CB -0.397 40.265 40.800 -0.229 0.000 0.948 351 D HN 0.227 nan 8.370 nan 0.000 0.472 352 Y N 0.631 120.975 120.300 0.073 0.000 2.097 352 Y HA -0.093 4.458 4.550 0.001 0.000 0.282 352 Y C 2.165 178.127 175.900 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 -0.966 120.423 121.223 0.276 0.000 2.599 353 L HA 0.022 4.362 4.340 0.001 0.000 0.230 353 L C 1.892 178.828 176.870 0.110 0.000 1.141 353 L CA 0.385 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 4.250 4.340 0.001 0.000 0.201 354 L C 2.101 179.010 176.870 0.064 0.000 1.076 354 L CA 1.460 56.341 54.840 0.070 0.000 0.755 354 L CB -0.155 41.939 42.059 0.059 0.000 0.915 354 L HN 0.430 nan 8.230 nan 0.000 0.445 355 N N -0.843 117.905 118.700 0.078 0.000 2.106 355 N HA -0.170 4.571 4.740 0.001 0.000 0.188 355 N C 0.392 175.949 175.510 0.079 0.000 1.029 355 N CA 0.223 53.317 53.050 0.073 0.000 0.848 355 N CB -0.329 38.205 38.487 0.078 0.000 1.007 355 N HN 0.231 nan 8.380 nan 0.000 0.423 356 Q N 1.807 121.667 119.800 0.100 0.000 2.851 356 Q HA -0.103 4.237 4.340 0.001 0.000 0.319 356 Q C -0.398 175.640 176.000 0.063 0.000 1.225 356 Q CA 0.604 56.465 55.803 0.096 0.000 1.110 356 Q CB -0.052 28.751 28.738 0.109 0.000 1.128 356 Q HN 0.416 nan 8.270 nan 0.000 0.440 357 R N 0.889 121.429 120.500 0.067 0.000 2.541 357 R HA 0.725 5.066 4.340 0.001 0.000 0.263 357 R C 0.559 176.872 176.300 0.022 0.000 1.112 357 R CA -0.193 55.934 56.100 0.046 0.000 1.170 357 R CB 0.654 30.996 30.300 0.071 0.000 1.167 357 R HN 0.679 nan 8.270 nan 0.000 0.582 358 G N -0.120 108.664 108.800 -0.027 0.000 2.498 358 G HA2 -0.213 3.747 3.960 0.001 0.000 0.651 358 G HA3 -0.213 3.747 3.960 0.001 0.000 0.651 358 G C -0.151 174.562 174.900 -0.312 0.000 1.284 358 G CA -0.088 44.940 45.100 -0.120 0.000 0.950 358 G HN 0.648 nan 8.290 nan 0.000 0.511 359 M N -0.699 118.543 119.600 -0.596 0.000 2.495 359 M HA 0.544 5.025 4.480 0.001 0.000 0.237 359 M C -0.584 175.155 176.300 -0.936 0.000 1.131 359 M CA 0.495 55.279 55.300 -0.860 0.000 1.032 359 M CB 0.032 31.857 32.600 -1.291 0.000 1.513 359 M HN 0.314 nan 8.290 nan 0.000 0.488 360 F N -0.513 119.274 119.950 -0.272 0.000 2.539 360 F HA 0.465 4.993 4.527 0.001 0.000 0.318 360 F C -0.500 175.221 175.800 -0.131 0.000 1.135 360 F CA -0.806 57.084 58.000 -0.183 0.000 0.915 360 F CB 2.023 40.902 39.000 -0.202 0.000 1.176 360 F HN -0.245 nan 8.300 nan 0.000 0.440 361 S N 2.017 117.785 115.700 0.113 0.000 2.538 361 S HA 0.493 4.964 4.470 0.001 0.000 0.288 361 S C -1.643 173.060 174.600 0.172 0.000 1.108 361 S CA -0.629 57.620 58.200 0.083 0.000 0.971 361 S CB 1.369 64.588 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 4.822 4.550 0.001 0.000 0.329 362 Y C 1.957 177.861 175.900 0.005 0.000 1.111 362 Y CA -0.812 57.241 58.100 -0.078 0.000 1.179 362 Y CB 1.105 39.439 38.460 -0.210 0.000 1.201 362 Y HN 0.843 nan 8.280 nan 0.000 0.483 363 T N -1.066 113.470 114.554 -0.031 0.000 3.044 363 T HA 0.197 4.547 4.350 0.001 0.000 0.255 363 T C 1.280 175.985 174.700 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 1.726 110.500 108.800 -0.044 0.000 2.256 364 G HA2 -0.152 3.809 3.960 0.001 0.000 0.272 364 G HA3 -0.152 3.809 3.960 0.001 0.000 0.272 364 G C -0.287 174.600 174.900 -0.021 0.000 1.076 364 G CA 0.149 45.253 45.100 0.007 0.000 0.882 364 G HN 0.696 nan 8.290 nan 0.000 0.497 365 L N 0.160 121.345 121.223 -0.064 0.000 2.354 365 L HA 0.735 5.075 4.340 0.001 0.000 0.269 365 L C 0.993 177.834 176.870 -0.048 0.000 1.005 365 L CA -0.807 54.011 54.840 -0.037 0.000 0.819 365 L CB 2.017 44.060 42.059 -0.027 0.000 1.311 365 L HN 0.347 nan 8.230 nan 0.000 0.423 366 S N 0.564 116.251 115.700 -0.021 0.000 2.579 366 S HA 0.275 4.745 4.470 0.001 0.000 0.275 366 S C 1.244 175.833 174.600 -0.017 0.000 1.345 366 S CA -0.115 58.075 58.200 -0.018 0.000 1.031 366 S CB 1.536 64.734 63.200 -0.004 0.000 0.892 366 S HN 0.776 nan 8.310 nan 0.000 0.529 367 A N 2.439 125.249 122.820 -0.016 0.000 2.042 367 A HA -0.024 4.296 4.320 0.001 0.000 0.222 367 A C 2.314 179.901 177.584 0.004 0.000 1.167 367 A CA 2.011 54.043 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 -0.487 122.337 122.820 0.007 0.000 1.841 368 A HA -0.206 4.114 4.320 0.001 0.000 0.214 368 A C 2.092 179.689 177.584 0.023 0.000 1.195 368 A CA 1.519 53.565 52.037 0.016 0.000 0.611 368 A CB -0.681 18.328 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 4.138 4.340 0.001 0.000 0.208 369 Q C 2.186 178.205 176.000 0.031 0.000 0.993 369 Q CA 2.010 57.831 55.803 0.029 0.000 0.862 369 Q CB -0.812 27.939 28.738 0.020 0.000 0.915 369 Q HN 0.501 nan 8.270 nan 0.000 0.416 370 V N 2.112 122.036 119.914 0.016 0.000 2.233 370 V HA -0.271 3.849 4.120 0.001 0.000 0.247 370 V C 1.963 178.068 176.094 0.019 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 -0.318 120.096 120.400 0.024 0.000 2.172 371 D HA -0.255 4.386 4.640 0.001 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 0.714 121.247 120.500 0.055 0.000 2.083 372 R HA -0.165 4.176 4.340 0.001 0.000 0.237 372 R C 2.437 178.838 176.300 0.168 0.000 1.137 372 R CA 1.109 57.267 56.100 0.098 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 0.820 122.146 121.223 0.172 0.000 2.109 373 L HA -0.042 4.299 4.340 0.001 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 0.035 0.000 0.910 373 L HN 0.210 nan 8.230 nan 0.000 0.437 374 R N -0.152 120.271 120.500 -0.129 0.000 2.357 374 R HA -0.070 4.270 4.340 0.001 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 0.431 nan 8.270 nan 0.000 0.473 375 E N -0.739 119.399 120.200 -0.104 0.000 2.717 375 E HA 0.062 4.413 4.350 0.001 0.000 0.204 375 E C 1.077 177.629 176.600 -0.080 0.000 0.911 375 E CA -0.081 56.286 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 4.248 4.350 0.001 0.000 0.192 376 E C 1.745 178.148 176.600 -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 4.763 4.527 0.001 0.000 0.296 377 F C 1.529 177.261 175.800 -0.113 0.000 1.091 377 F CA 0.739 58.674 58.000 -0.109 0.000 1.399 377 F CB 0.037 38.961 39.000 -0.127 0.000 1.067 377 F HN 0.193 nan 8.300 nan 0.000 0.520 378 G N 0.829 109.646 108.800 0.029 0.000 2.309 378 G HA2 -0.060 3.900 3.960 0.001 0.000 0.183 378 G HA3 -0.060 3.900 3.960 0.001 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 -0.104 119.656 119.914 -0.256 0.000 2.350 379 V HA 0.649 4.769 4.120 0.001 0.000 0.285 379 V C -0.249 175.713 176.094 -0.220 0.000 1.014 379 V CA -1.509 60.729 62.300 -0.104 0.000 0.831 379 V CB 0.396 32.242 31.823 0.039 0.000 1.000 379 V HN 0.279 nan 8.190 nan 0.000 0.433 380 Y N 5.986 126.380 120.300 0.157 0.000 2.328 380 Y HA 0.845 5.396 4.550 0.001 0.000 0.337 380 Y C -0.096 175.856 175.900 0.087 0.000 1.008 380 Y CA -0.983 57.195 58.100 0.129 0.000 1.129 380 Y CB 1.325 39.884 38.460 0.166 0.000 1.185 380 Y HN 0.584 nan 8.280 nan 0.000 0.476 381 L N 2.143 123.473 121.223 0.177 0.000 2.600 381 L HA 0.544 4.884 4.340 0.001 0.000 0.257 381 L C -0.392 176.524 176.870 0.077 0.000 1.048 381 L CA -1.078 53.828 54.840 0.110 0.000 0.869 381 L CB 1.197 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 -0.017 4.153 4.170 0.001 0.000 0.287 382 I C 1.184 177.296 176.117 -0.008 0.000 1.266 382 I CA 0.522 61.837 61.300 0.025 0.000 1.378 382 I CB 1.326 39.336 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 4.483 4.320 0.001 0.000 0.242 383 A C 1.194 178.746 177.584 -0.053 0.000 1.323 383 A CA 0.454 52.481 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 -2.910 112.718 115.700 -0.120 0.000 2.648 384 S HA 0.426 4.897 4.470 0.001 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 2.133 110.656 108.800 -0.461 0.000 3.709 385 G HA2 -0.113 3.848 3.960 0.001 0.000 0.196 385 G HA3 -0.113 3.848 3.960 0.001 0.000 0.196 385 G C 0.135 174.829 174.900 -0.342 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 4.663 4.340 0.001 0.000 0.264 386 R C 0.153 176.513 176.300 0.099 0.000 0.987 386 R CA 1.361 57.552 56.100 0.152 0.000 1.114 386 R CB 0.012 30.509 30.300 0.327 0.000 0.976 386 R HN 0.990 nan 8.270 nan 0.000 0.437 387 M N 2.725 122.438 119.600 0.189 0.000 2.822 387 M HA 0.121 4.602 4.480 0.001 0.000 0.275 387 M C -1.954 174.441 176.300 0.158 0.000 1.084 387 M CA -0.805 54.585 55.300 0.151 0.000 0.814 387 M CB 0.865 33.491 32.600 0.042 0.000 1.693 387 M HN 0.691 nan 8.290 nan 0.000 0.531 388 C N 3.490 122.834 119.300 0.073 0.000 2.459 388 C HA 0.435 4.895 4.460 0.001 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 -1.369 26.327 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 3.936 4.120 0.001 0.000 0.256 389 V C 2.362 178.357 176.094 -0.166 0.000 1.084 389 V CA 2.288 64.486 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 0.279 4.599 4.320 0.001 0.000 0.212 390 A C 2.172 179.675 177.584 -0.135 0.000 1.162 390 A CA 0.811 52.725 52.037 -0.204 0.000 0.753 390 A CB -0.522 18.316 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 4.197 3.960 0.001 0.000 0.205 391 G HA3 0.236 4.197 3.960 0.001 0.000 0.205 391 G C 0.578 175.458 174.900 -0.033 0.000 1.160 391 G CA 0.183 45.332 45.100 0.082 0.000 0.819 391 G HN 0.415 nan 8.290 nan 0.000 0.516 392 L N -1.202 119.991 121.223 -0.051 0.000 2.635 392 L HA 0.645 4.986 4.340 0.001 0.000 0.250 392 L C 0.193 177.030 176.870 -0.056 0.000 1.117 392 L CA -1.208 53.608 54.840 -0.040 0.000 0.834 392 L CB 1.135 43.178 42.059 -0.027 0.000 1.544 392 L HN 0.164 nan 8.230 nan 0.000 0.511 393 N N -2.545 116.134 118.700 -0.034 0.000 4.454 393 N HA -0.026 4.714 4.740 0.001 0.000 0.201 393 N C 0.006 175.507 175.510 -0.015 0.000 1.131 393 N CA 0.223 53.254 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 -0.135 114.412 114.554 -0.011 0.000 3.003 394 T HA -0.074 4.276 4.350 0.001 0.000 0.270 394 T C 1.557 176.253 174.700 -0.006 0.000 1.153 394 T CA 1.389 63.485 62.100 -0.006 0.000 1.089 394 T CB -0.414 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 2.523 125.338 122.820 -0.008 0.000 1.898 395 A HA -0.027 4.293 4.320 0.001 0.000 0.214 395 A C 2.329 179.911 177.584 -0.003 0.000 1.183 395 A CA 0.974 53.007 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 4.756 4.740 0.001 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 0.028 0.000 1.140 396 N HN 0.115 nan 8.380 nan 0.000 0.490 397 V N 1.884 121.817 119.914 0.030 0.000 2.378 397 V HA -0.445 3.675 4.120 0.001 0.000 0.169 397 V C 2.404 178.515 176.094 0.029 0.000 0.985 397 V CA 2.814 65.138 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 -0.369 119.430 119.800 -0.002 0.000 2.030 398 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 398 Q C 2.393 178.357 176.000 -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 0.901 121.373 120.500 -0.048 0.000 2.159 399 R HA -0.155 4.186 4.340 0.001 0.000 0.237 399 R C 1.728 177.942 176.300 -0.142 0.000 1.131 399 R CA 1.625 57.688 56.100 -0.063 0.000 0.982 399 R CB -0.108 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 -0.012 119.811 119.914 -0.152 0.000 2.379 400 V HA 0.027 4.148 4.120 0.001 0.000 0.243 400 V C 2.662 178.227 176.094 -0.882 0.000 1.035 400 V CA 1.184 63.277 62.300 -0.345 0.000 1.035 400 V CB -1.283 30.610 31.823 0.117 0.000 0.673 400 V HN 0.395 nan 8.190 nan 0.000 0.457 401 A N 1.267 123.912 122.820 -0.292 0.000 1.909 401 A HA -0.363 3.957 4.320 0.001 0.000 0.221 401 A C 2.246 179.573 177.584 -0.428 0.000 1.223 401 A CA 2.952 54.902 52.037 -0.144 0.000 0.658 401 A CB -0.720 18.257 19.000 -0.039 0.000 0.831 401 A HN 0.647 nan 8.150 nan 0.000 0.462 402 K N -0.492 119.678 120.400 -0.384 0.000 2.365 402 K HA 0.209 4.529 4.320 0.001 0.000 0.199 402 K C 2.147 178.456 176.600 -0.486 0.000 1.045 402 K CA 0.626 56.729 56.287 -0.306 0.000 0.962 402 K CB -0.236 32.171 32.500 -0.156 0.000 0.759 402 K HN 0.488 nan 8.250 nan 0.000 0.469 403 A N 1.529 123.818 122.820 -0.886 0.000 1.858 403 A HA -0.145 4.176 4.320 0.001 0.000 0.216 403 A C 1.902 178.829 177.584 -1.096 0.000 1.190 403 A CA 1.352 52.639 52.037 -1.249 0.000 0.617 403 A CB -0.652 17.585 19.000 -1.271 0.000 0.827 403 A HN 0.291 nan 8.150 nan 0.000 0.443 404 F N -0.163 119.563 119.950 -0.374 0.000 2.187 404 F HA 0.257 4.784 4.527 0.001 0.000 0.295 404 F C 2.602 178.316 175.800 -0.144 0.000 1.091 404 F CA 0.343 58.197 58.000 -0.244 0.000 1.308 404 F CB -1.103 37.804 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 0.023 4.343 4.320 0.001 0.000 0.220 405 A C 2.313 179.898 177.584 0.002 0.000 1.158 405 A CA 1.628 53.692 52.037 0.045 0.000 0.665 405 A CB -1.125 17.876 19.000 0.001 0.000 0.795 405 A HN 0.419 nan 8.150 nan 0.000 0.460 406 A N -0.605 122.163 122.820 -0.087 0.000 1.878 406 A HA 0.173 4.493 4.320 0.001 0.000 0.213 406 A C 2.154 179.746 177.584 0.013 0.000 1.192 406 A CA 1.265 53.281 52.037 -0.035 0.000 0.619 406 A CB -0.797 18.172 19.000 -0.051 0.000 0.837 406 A HN 0.418 nan 8.150 nan 0.000 0.446 407 V N 1.309 121.204 119.914 -0.032 0.000 2.233 407 V HA -0.224 3.897 4.120 0.001 0.000 0.247 407 V C 1.819 177.943 176.094 0.049 0.000 1.050 407 V CA 1.938 64.254 62.300 0.027 0.000 1.010 407 V CB -1.488 30.340 31.823 0.009 0.000 0.637 407 V HN 0.709 nan 8.190 nan 0.000 0.444 408 M N 0.000 119.636 119.600 0.059 0.000 2.572 408 M HA 0.000 4.480 4.480 0.001 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