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_F DATA FIRST_RESID 5 DATA SEQUENCE MFQKVDAYAG DPILTLMERF KEDPRSDKVN LSIGLYYNED GIIPQLQAVA DATA SEQUENCE EAEARLNAQP HGASLYLPME GLNCYRHAIA PLLFGADHPV LKQQRVATIQ DATA SEQUENCE TLGGSGALKV GADFLKRYFP ESGXXXXXVW VSDPTWENHV AIFAGAGFXE DATA SEQUENCE VSTYPWYDEA TNGVRFNDLL ATLKTLPARS IVLLHPCCHN PTGADLTNDQ DATA SEQUENCE WDAVIEILKA RELIPFLDIA YQGFGAGXME EDAYAIRAIA SAGLPALVSN DATA SEQUENCE SFSKIFSLYG ERVGGLSVMC EDAEAAGRVL GQLKATVRRN YSSPPNFGAQ DATA SEQUENCE VVAAVLNDEA LKASWLAEVE EMRTRILAMR QELVKVLSTE MPERNFDYLL DATA SEQUENCE NQRGMFSYTG LSAAQVDRLR EEFGVYLIAS GRMCVAGLNT ANVQRVAKAF DATA SEQUENCE AAVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.312 176.300 0.019 0.000 1.140 5 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 5 M CB 0.000 32.462 32.600 -0.229 0.000 1.302 6 F N 1.983 121.936 119.950 0.005 0.000 2.441 6 F HA 0.373 4.900 4.527 0.000 0.000 0.337 6 F C 0.887 176.691 175.800 0.008 0.000 1.182 6 F CA -0.398 57.606 58.000 0.007 0.000 1.279 6 F CB -0.166 38.837 39.000 0.006 0.000 1.614 6 F HN 0.424 nan 8.300 nan 0.000 0.574 7 Q N 0.374 120.183 119.800 0.016 0.000 2.245 7 Q HA 0.118 4.458 4.340 0.000 0.000 0.236 7 Q C 0.920 176.945 176.000 0.041 0.000 0.842 7 Q CA 0.185 55.986 55.803 -0.005 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 1.276 121.712 120.400 0.060 0.000 2.574 8 K HA 0.062 4.382 4.320 0.000 0.000 0.193 8 K C 0.137 176.778 176.600 0.068 0.000 1.035 8 K CA 0.148 56.468 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 4.059 4.120 0.000 0.000 0.239 9 V C 0.175 176.318 176.094 0.082 0.000 1.168 9 V CA -0.086 62.273 62.300 0.098 0.000 1.262 9 V CB -0.784 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 3.457 123.902 120.400 0.075 0.000 2.455 10 D HA 0.318 4.959 4.640 0.000 0.000 0.241 10 D C 0.593 176.950 176.300 0.094 0.000 1.138 10 D CA 0.377 54.416 54.000 0.064 0.000 0.877 10 D CB 1.692 42.517 40.800 0.041 0.000 1.187 10 D HN 0.686 nan 8.370 nan 0.000 0.451 11 A N 3.453 126.316 122.820 0.073 0.000 2.462 11 A HA 0.085 4.405 4.320 0.000 0.000 0.243 11 A C -0.465 177.190 177.584 0.117 0.000 1.076 11 A CA 0.043 52.137 52.037 0.096 0.000 0.773 11 A CB 0.198 19.234 19.000 0.060 0.000 1.010 11 A HN 0.539 nan 8.150 nan 0.000 0.493 12 Y N 1.056 121.359 120.300 0.005 0.000 2.335 12 Y HA 0.408 4.958 4.550 0.000 0.000 0.323 12 Y C 1.371 177.270 175.900 -0.002 0.000 1.224 12 Y CA 0.568 58.667 58.100 -0.000 0.000 1.241 12 Y CB 1.614 40.073 38.460 -0.003 0.000 1.235 12 Y HN 0.770 nan 8.280 nan 0.000 0.492 13 A N 2.779 125.565 122.820 -0.056 0.000 1.933 13 A HA 0.217 4.538 4.320 0.000 0.000 0.218 13 A C 1.734 179.364 177.584 0.076 0.000 1.175 13 A CA 1.781 53.806 52.037 -0.019 0.000 0.628 13 A CB -1.301 17.644 19.000 -0.092 0.000 0.814 13 A HN 1.437 nan 8.150 nan 0.000 0.444 14 G N -1.233 107.685 108.800 0.197 0.000 2.728 14 G HA2 -0.204 3.756 3.960 0.000 0.000 0.269 14 G HA3 -0.204 3.756 3.960 0.000 0.000 0.269 14 G C -0.377 174.582 174.900 0.098 0.000 1.334 14 G CA 0.319 45.517 45.100 0.163 0.000 0.974 14 G HN 0.514 nan 8.290 nan 0.000 0.550 15 D N 1.968 122.400 120.400 0.053 0.000 2.363 15 D HA 0.486 5.127 4.640 0.000 0.000 0.258 15 D C -1.520 174.794 176.300 0.023 0.000 1.259 15 D CA -0.944 53.073 54.000 0.028 0.000 0.921 15 D CB 1.740 42.552 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 -4.710 115.870 120.570 0.017 0.000 3.883 17 I HA 0.165 4.335 4.170 0.000 0.000 0.326 17 I C 1.617 177.751 176.117 0.027 0.000 1.283 17 I CA 0.313 61.626 61.300 0.022 0.000 1.161 17 I CB -0.442 37.563 38.000 0.008 0.000 1.012 17 I HN -0.232 nan 8.210 nan 0.000 0.421 18 L N 0.015 121.252 121.223 0.023 0.000 2.616 18 L HA 0.308 4.648 4.340 0.000 0.000 0.229 18 L C 1.765 178.650 176.870 0.024 0.000 1.110 18 L CA 1.236 56.088 54.840 0.020 0.000 0.884 18 L CB -0.630 41.439 42.059 0.017 0.000 1.115 18 L HN 0.098 nan 8.230 nan 0.000 0.481 19 T N -0.119 114.454 114.554 0.031 0.000 2.995 19 T HA -0.004 4.347 4.350 0.000 0.000 0.269 19 T C 1.760 176.490 174.700 0.050 0.000 1.091 19 T CA 1.194 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 -0.005 121.253 121.223 0.058 0.000 2.465 20 L HA 0.045 4.385 4.340 0.000 0.000 0.224 20 L C 2.213 179.103 176.870 0.035 0.000 1.145 20 L CA 0.404 55.298 54.840 0.090 0.000 0.834 20 L CB -0.361 41.768 42.059 0.117 0.000 0.944 20 L HN 0.250 nan 8.230 nan 0.000 0.451 21 M N -0.733 118.871 119.600 0.007 0.000 2.319 21 M HA -0.102 4.378 4.480 0.000 0.000 0.265 21 M C 2.115 178.418 176.300 0.006 0.000 1.068 21 M CA 1.392 56.673 55.300 -0.032 0.000 1.118 21 M CB -0.245 32.340 32.600 -0.024 0.000 1.395 21 M HN 0.110 nan 8.290 nan 0.000 0.435 22 E N -0.700 119.518 120.200 0.029 0.000 2.033 22 E HA -0.069 4.282 4.350 0.000 0.000 0.189 22 E C 2.073 178.703 176.600 0.051 0.000 0.979 22 E CA 0.562 56.986 56.400 0.041 0.000 0.802 22 E CB -0.579 29.144 29.700 0.038 0.000 0.763 22 E HN 0.293 nan 8.360 nan 0.000 0.449 23 R N 0.416 120.958 120.500 0.070 0.000 2.226 23 R HA -0.141 4.199 4.340 0.000 0.000 0.246 23 R C 2.030 178.373 176.300 0.072 0.000 1.161 23 R CA 0.750 56.919 56.100 0.114 0.000 0.997 23 R CB -0.547 29.881 30.300 0.214 0.000 0.870 23 R HN 0.207 nan 8.270 nan 0.000 0.465 24 F N 0.941 120.709 119.950 -0.303 0.000 2.104 24 F HA -0.015 4.512 4.527 0.000 0.000 0.288 24 F C 1.996 177.665 175.800 -0.218 0.000 1.107 24 F CA 1.182 58.841 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 0.053 120.602 120.400 0.248 0.000 2.286 25 K HA -0.166 4.154 4.320 0.000 0.000 0.203 25 K C 1.726 178.321 176.600 -0.008 0.000 1.045 25 K CA 1.488 57.863 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 0.356 nan 8.250 nan 0.000 0.460 26 E N 0.729 120.920 120.200 -0.014 0.000 2.140 26 E HA -0.056 4.294 4.350 0.000 0.000 0.191 26 E C 0.082 176.658 176.600 -0.040 0.000 0.973 26 E CA 0.443 56.834 56.400 -0.016 0.000 0.829 26 E CB -0.187 29.521 29.700 0.012 0.000 0.781 26 E HN 0.180 nan 8.360 nan 0.000 0.466 27 D N 2.669 123.034 120.400 -0.058 0.000 2.358 27 D HA 0.060 4.700 4.640 0.000 0.000 0.258 27 D C -2.437 173.794 176.300 -0.115 0.000 1.223 27 D CA -1.877 52.093 54.000 -0.049 0.000 0.886 27 D CB 0.890 41.707 40.800 0.027 0.000 1.120 27 D HN -0.145 nan 8.370 nan 0.000 0.482 28 P HA 0.311 nan 4.420 nan 0.000 0.286 28 P C -0.778 176.472 177.300 -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 1.274 121.711 120.500 -0.105 0.000 3.006 29 R HA 0.697 5.037 4.340 0.000 0.000 0.261 29 R C -0.275 175.979 176.300 -0.076 0.000 1.113 29 R CA -0.846 55.205 56.100 -0.083 0.000 0.973 29 R CB 0.412 30.663 30.300 -0.082 0.000 1.341 29 R HN 0.103 nan 8.270 nan 0.000 0.437 30 S N 0.084 115.752 115.700 -0.054 0.000 2.952 30 S HA 0.028 4.498 4.470 0.000 0.000 0.238 30 S C -0.855 173.732 174.600 -0.021 0.000 0.780 30 S CA -0.108 58.070 58.200 -0.036 0.000 1.150 30 S CB 0.254 63.437 63.200 -0.029 0.000 1.320 30 S HN 0.774 nan 8.310 nan 0.000 0.540 31 D N 0.906 121.295 120.400 -0.019 0.000 2.497 31 D HA 0.050 4.690 4.640 0.000 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 0.540 120.954 120.400 0.023 0.000 2.126 32 K HA 0.577 4.897 4.320 0.000 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 34.489 32.500 -0.003 0.000 1.013 32 K HN -0.132 nan 8.250 nan 0.000 0.473 33 V N 1.017 121.138 119.914 0.344 0.000 2.851 33 V HA 0.176 4.296 4.120 0.000 0.000 0.307 33 V C -1.167 175.222 176.094 0.491 0.000 1.129 33 V CA -1.128 61.378 62.300 0.343 0.000 0.932 33 V CB 1.912 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 3.161 122.025 118.700 0.274 0.000 2.426 34 N HA 0.604 5.344 4.740 0.000 0.000 0.275 34 N C -0.054 175.498 175.510 0.069 0.000 1.019 34 N CA -0.336 52.751 53.050 0.061 0.000 0.941 34 N CB 1.573 39.773 38.487 -0.478 0.000 1.123 34 N HN 0.702 nan 8.380 nan 0.000 0.486 35 L N 1.514 122.816 121.223 0.131 0.000 3.227 35 L HA 0.090 4.430 4.340 0.000 0.000 0.287 35 L C 1.867 178.811 176.870 0.122 0.000 1.161 35 L CA 0.061 54.967 54.840 0.111 0.000 1.048 35 L CB -0.142 41.980 42.059 0.106 0.000 1.541 35 L HN 0.491 nan 8.230 nan 0.000 0.590 36 S N 0.820 116.599 115.700 0.133 0.000 2.382 36 S HA -0.121 4.349 4.470 0.000 0.000 0.228 36 S C 1.024 175.703 174.600 0.131 0.000 1.027 36 S CA 0.073 58.350 58.200 0.128 0.000 0.991 36 S CB -0.503 62.768 63.200 0.118 0.000 0.823 36 S HN 0.195 nan 8.310 nan 0.000 0.469 37 I N 2.936 123.561 120.570 0.091 0.000 3.075 37 I HA 0.125 4.295 4.170 0.000 0.000 0.320 37 I C 1.213 177.428 176.117 0.164 0.000 1.211 37 I CA 0.628 61.983 61.300 0.092 0.000 1.463 37 I CB 0.346 38.421 38.000 0.125 0.000 1.308 37 I HN 0.256 nan 8.210 nan 0.000 0.553 38 G N 7.397 116.298 108.800 0.169 0.000 3.702 38 G HA2 0.418 4.379 3.960 0.000 0.000 0.288 38 G HA3 0.418 4.379 3.960 0.000 0.000 0.288 38 G C 0.037 175.076 174.900 0.232 0.000 1.193 38 G CA -0.363 44.950 45.100 0.356 0.000 0.952 38 G HN 0.483 nan 8.290 nan 0.000 0.544 39 L N -1.995 119.204 121.223 -0.039 0.000 2.242 39 L HA 0.646 4.986 4.340 0.000 0.000 0.261 39 L C -0.360 176.346 176.870 -0.273 0.000 1.052 39 L CA -1.625 53.126 54.840 -0.149 0.000 0.972 39 L CB 0.637 42.462 42.059 -0.390 0.000 1.562 39 L HN 0.023 nan 8.230 nan 0.000 0.509 40 Y N -0.436 119.641 120.300 -0.371 0.000 2.519 40 Y HA 0.560 5.110 4.550 0.000 0.000 0.324 40 Y C -1.501 174.081 175.900 -0.529 0.000 1.214 40 Y CA -0.895 56.994 58.100 -0.352 0.000 1.260 40 Y CB 1.384 39.763 38.460 -0.134 0.000 1.311 40 Y HN 0.230 nan 8.280 nan 0.000 0.505 41 Y N 2.851 122.442 120.300 -1.182 0.000 2.278 41 Y HA 0.171 4.721 4.550 0.000 0.000 0.328 41 Y C -0.392 174.959 175.900 -0.916 0.000 1.166 41 Y CA -1.550 56.100 58.100 -0.751 0.000 1.211 41 Y CB 0.471 38.693 38.460 -0.396 0.000 1.167 41 Y HN 0.748 nan 8.280 nan 0.000 0.434 42 N N 1.883 120.361 118.700 -0.370 0.000 2.344 42 N HA -0.084 4.656 4.740 0.000 0.000 0.236 42 N C 1.482 176.953 175.510 -0.065 0.000 1.279 42 N CA 0.895 53.898 53.050 -0.078 0.000 0.882 42 N CB 0.776 39.349 38.487 0.143 0.000 1.110 42 N HN 0.789 nan 8.380 nan 0.000 0.436 43 E N 1.360 121.552 120.200 -0.013 0.000 2.108 43 E HA -0.373 3.977 4.350 0.000 0.000 0.203 43 E C 0.152 176.740 176.600 -0.020 0.000 1.022 43 E CA 1.669 58.059 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 -0.082 4.558 4.640 0.000 0.000 0.240 44 D C 0.922 177.211 176.300 -0.019 0.000 1.062 44 D CA 1.034 55.035 54.000 0.003 0.000 0.959 44 D CB -0.449 40.366 40.800 0.026 0.000 0.877 44 D HN 0.538 nan 8.370 nan 0.000 0.528 45 G N 1.320 110.089 108.800 -0.052 0.000 2.166 45 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 45 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 45 G C 0.330 175.174 174.900 -0.093 0.000 0.986 45 G CA 0.520 45.540 45.100 -0.133 0.000 0.683 45 G HN 0.477 nan 8.290 nan 0.000 0.527 46 I N 0.785 121.384 120.570 0.049 0.000 2.892 46 I HA 0.618 4.788 4.170 0.000 0.000 0.306 46 I C -0.126 176.121 176.117 0.216 0.000 1.078 46 I CA -1.916 59.474 61.300 0.151 0.000 1.032 46 I CB 1.620 39.679 38.000 0.099 0.000 1.229 46 I HN 0.083 nan 8.210 nan 0.000 0.435 47 I N 4.442 125.160 120.570 0.247 0.000 2.312 47 I HA 0.523 4.693 4.170 0.000 0.000 0.290 47 I C -2.579 173.671 176.117 0.222 0.000 1.008 47 I CA -1.807 59.645 61.300 0.253 0.000 1.226 47 I CB 0.140 38.275 38.000 0.225 0.000 1.371 47 I HN 0.306 nan 8.210 nan 0.000 0.468 48 P HA 0.355 nan 4.420 nan 0.000 0.285 48 P C -0.918 176.476 177.300 0.156 0.000 1.269 48 P CA -0.681 62.518 63.100 0.166 0.000 0.844 48 P CB 1.353 33.140 31.700 0.145 0.000 1.094 49 Q N 1.274 121.153 119.800 0.130 0.000 2.441 49 Q HA 0.288 4.629 4.340 0.000 0.000 0.234 49 Q C -0.531 175.535 176.000 0.110 0.000 1.078 49 Q CA -0.176 55.701 55.803 0.124 0.000 0.907 49 Q CB -1.162 27.644 28.738 0.113 0.000 1.269 49 Q HN 0.303 nan 8.270 nan 0.000 0.502 50 L N 3.953 125.242 121.223 0.111 0.000 2.769 50 L HA -0.276 4.064 4.340 0.000 0.000 0.293 50 L C 1.690 178.626 176.870 0.110 0.000 1.224 50 L CA 0.207 55.104 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 0.658 nan 8.230 nan 0.000 0.488 51 Q N 3.637 123.487 119.800 0.083 0.000 2.032 51 Q HA -0.414 3.926 4.340 0.000 0.000 0.217 51 Q C 2.168 178.223 176.000 0.091 0.000 1.058 51 Q CA 2.550 58.400 55.803 0.078 0.000 0.911 51 Q CB -0.796 27.980 28.738 0.063 0.000 1.045 51 Q HN 0.955 nan 8.270 nan 0.000 0.429 52 A N 0.573 123.465 122.820 0.121 0.000 1.894 52 A HA -0.272 4.049 4.320 0.000 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 0.284 nan 8.150 nan 0.000 0.461 53 V N -0.208 119.765 119.914 0.098 0.000 2.370 53 V HA -0.336 3.784 4.120 0.000 0.000 0.252 53 V C 2.988 179.103 176.094 0.035 0.000 1.068 53 V CA 2.267 64.592 62.300 0.041 0.000 1.061 53 V CB -1.621 30.242 31.823 0.067 0.000 0.656 53 V HN 0.745 nan 8.190 nan 0.000 0.455 54 A N -0.010 122.845 122.820 0.058 0.000 1.859 54 A HA -0.340 3.980 4.320 0.000 0.000 0.218 54 A C 2.174 179.783 177.584 0.043 0.000 1.209 54 A CA 2.371 54.441 52.037 0.056 0.000 0.639 54 A CB -0.720 18.314 19.000 0.057 0.000 0.835 54 A HN 0.629 nan 8.150 nan 0.000 0.450 55 E N -0.404 119.816 120.200 0.033 0.000 2.160 55 E HA -0.136 4.214 4.350 0.000 0.000 0.195 55 E C 2.278 178.885 176.600 0.013 0.000 0.991 55 E CA 0.825 57.238 56.400 0.022 0.000 0.810 55 E CB -0.379 29.331 29.700 0.016 0.000 0.742 55 E HN 0.644 nan 8.360 nan 0.000 0.466 56 A N 1.743 124.562 122.820 -0.002 0.000 1.859 56 A HA -0.326 3.994 4.320 0.000 0.000 0.218 56 A C 1.987 179.579 177.584 0.013 0.000 1.209 56 A CA 2.169 54.190 52.037 -0.027 0.000 0.639 56 A CB -0.681 18.271 19.000 -0.079 0.000 0.835 56 A HN 0.180 nan 8.150 nan 0.000 0.450 57 E N -0.304 119.931 120.200 0.058 0.000 2.204 57 E HA 0.065 4.416 4.350 0.000 0.000 0.194 57 E C 2.005 178.657 176.600 0.086 0.000 0.989 57 E CA 0.941 57.421 56.400 0.134 0.000 0.824 57 E CB -0.298 29.520 29.700 0.198 0.000 0.756 57 E HN 0.623 nan 8.360 nan 0.000 0.477 58 A N 0.458 123.311 122.820 0.056 0.000 2.119 58 A HA -0.034 4.286 4.320 0.000 0.000 0.217 58 A C 1.772 179.374 177.584 0.031 0.000 1.153 58 A CA 0.965 53.026 52.037 0.040 0.000 0.692 58 A CB 0.038 19.058 19.000 0.033 0.000 0.799 58 A HN -0.006 nan 8.150 nan 0.000 0.458 59 R N -1.378 119.139 120.500 0.027 0.000 2.404 59 R HA 0.351 4.691 4.340 0.000 0.000 0.237 59 R C 1.372 177.683 176.300 0.018 0.000 0.907 59 R CA -0.084 56.025 56.100 0.016 0.000 1.063 59 R CB 0.149 30.451 30.300 0.003 0.000 1.134 59 R HN 0.308 nan 8.270 nan 0.000 0.529 60 L N 0.382 121.628 121.223 0.038 0.000 2.375 60 L HA 0.148 4.489 4.340 0.000 0.000 0.215 60 L C 1.156 178.056 176.870 0.049 0.000 1.108 60 L CA 1.455 56.327 54.840 0.052 0.000 0.830 60 L CB -0.242 41.902 42.059 0.141 0.000 0.959 60 L HN 0.344 nan 8.230 nan 0.000 0.457 61 N N -0.819 117.909 118.700 0.047 0.000 2.368 61 N HA -0.001 4.739 4.740 0.000 0.000 0.178 61 N C 1.631 177.158 175.510 0.027 0.000 1.076 61 N CA 0.669 53.739 53.050 0.032 0.000 0.889 61 N CB 0.844 39.348 38.487 0.028 0.000 1.040 61 N HN 0.193 nan 8.380 nan 0.000 0.463 62 A N 0.013 122.848 122.820 0.026 0.000 2.016 62 A HA -0.025 4.295 4.320 0.000 0.000 0.217 62 A C 1.341 178.937 177.584 0.020 0.000 1.162 62 A CA 0.995 53.045 52.037 0.020 0.000 0.662 62 A CB 0.046 19.057 19.000 0.018 0.000 0.812 62 A HN 0.217 nan 8.150 nan 0.000 0.450 63 Q N 0.608 120.421 119.800 0.020 0.000 2.815 63 Q HA 0.314 4.654 4.340 0.000 0.000 0.329 63 Q C -2.827 173.193 176.000 0.034 0.000 1.037 63 Q CA -3.160 52.656 55.803 0.021 0.000 1.002 63 Q CB -0.209 28.535 28.738 0.011 0.000 1.274 63 Q HN 0.161 nan 8.270 nan 0.000 0.452 64 P HA -0.098 nan 4.420 nan 0.000 0.257 64 P C 0.386 177.756 177.300 0.118 0.000 1.162 64 P CA 0.373 63.513 63.100 0.067 0.000 0.762 64 P CB 0.533 32.261 31.700 0.048 0.000 0.753 65 H N 3.628 122.707 119.070 0.015 0.000 3.546 65 H HA -0.088 4.469 4.556 0.000 0.000 0.302 65 H C 1.405 176.740 175.328 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 -2.007 106.803 108.800 0.016 0.000 2.370 66 G HA2 0.465 4.426 3.960 0.000 0.000 0.225 66 G HA3 0.465 4.426 3.960 0.000 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 -0.914 121.754 122.820 -0.253 0.000 2.434 67 A HA 0.471 4.791 4.320 0.000 0.000 0.686 67 A C 0.678 178.014 177.584 -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 3.557 119.143 115.700 -0.191 0.000 2.870 68 S HA 0.321 4.791 4.470 0.000 0.000 0.334 68 S C 0.548 175.128 174.600 -0.034 0.000 1.115 68 S CA 0.374 58.556 58.200 -0.030 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 4.832 126.021 121.223 -0.056 0.000 2.439 69 L HA 0.316 4.656 4.340 0.000 0.000 0.269 69 L C 1.095 178.043 176.870 0.130 0.000 1.179 69 L CA -0.945 53.918 54.840 0.038 0.000 0.828 69 L CB 0.093 42.165 42.059 0.021 0.000 1.106 69 L HN 0.512 nan 8.230 nan 0.000 0.467 70 Y N 1.789 122.097 120.300 0.013 0.000 2.280 70 Y HA -0.076 4.474 4.550 0.000 0.000 0.358 70 Y C 0.413 176.333 175.900 0.033 0.000 1.238 70 Y CA 0.931 59.045 58.100 0.023 0.000 1.513 70 Y CB 0.292 38.760 38.460 0.012 0.000 1.308 70 Y HN 0.341 nan 8.280 nan 0.000 0.745 71 L N 1.798 123.210 121.223 0.314 0.000 2.424 71 L HA 0.375 4.715 4.340 0.000 0.000 0.258 71 L C -2.438 174.541 176.870 0.183 0.000 0.995 71 L CA -2.140 52.806 54.840 0.177 0.000 0.821 71 L CB 2.520 44.630 42.059 0.086 0.000 1.383 71 L HN 0.432 nan 8.230 nan 0.000 0.410 72 P HA 0.135 nan 4.420 nan 0.000 0.271 72 P C 0.318 177.652 177.300 0.058 0.000 1.216 72 P CA -0.326 62.813 63.100 0.065 0.000 0.776 72 P CB 0.743 32.465 31.700 0.036 0.000 0.881 73 M N 0.775 120.396 119.600 0.035 0.000 2.771 73 M HA -0.148 4.333 4.480 0.000 0.000 0.246 73 M C 1.596 177.891 176.300 -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 -0.684 119.522 120.200 0.009 0.000 2.330 74 E HA 0.088 4.438 4.350 0.000 0.000 0.200 74 E C 1.368 177.979 176.600 0.019 0.000 0.922 74 E CA 1.026 57.431 56.400 0.008 0.000 0.935 74 E CB 0.736 30.434 29.700 -0.004 0.000 0.917 74 E HN 0.452 nan 8.360 nan 0.000 0.491 75 G N 1.092 109.901 108.800 0.015 0.000 2.698 75 G HA2 -0.133 3.827 3.960 0.000 0.000 0.200 75 G HA3 -0.133 3.827 3.960 0.000 0.000 0.200 75 G C -0.511 174.367 174.900 -0.037 0.000 2.083 75 G CA -0.036 45.047 45.100 -0.029 0.000 1.629 75 G HN 0.351 nan 8.290 nan 0.000 0.565 76 L N 0.063 121.284 121.223 -0.004 0.000 2.703 76 L HA 0.607 4.947 4.340 0.000 0.000 0.257 76 L C 0.185 177.102 176.870 0.078 0.000 0.923 76 L CA 0.056 54.920 54.840 0.041 0.000 0.936 76 L CB 1.066 43.149 42.059 0.040 0.000 1.482 76 L HN 0.307 nan 8.230 nan 0.000 0.432 77 N N 1.541 120.271 118.700 0.050 0.000 2.290 77 N HA -0.079 4.662 4.740 0.000 0.000 0.179 77 N C 1.055 176.622 175.510 0.095 0.000 1.016 77 N CA 1.334 54.400 53.050 0.027 0.000 0.871 77 N CB 0.264 38.781 38.487 0.050 0.000 0.987 77 N HN 0.816 nan 8.380 nan 0.000 0.431 78 C N 0.274 119.632 119.300 0.097 0.000 2.437 78 C HA -0.048 4.412 4.460 0.000 0.000 0.283 78 C C 2.193 177.227 174.990 0.073 0.000 1.424 78 C CA 0.251 59.316 59.018 0.078 0.000 1.782 78 C CB -1.406 26.363 27.740 0.047 0.000 1.833 78 C HN 0.464 nan 8.230 nan 0.000 0.532 79 Y N 0.906 121.184 120.300 -0.036 0.000 2.254 79 Y HA 0.071 4.621 4.550 0.000 0.000 0.274 79 Y C 2.731 178.608 175.900 -0.039 0.000 1.093 79 Y CA 1.340 59.402 58.100 -0.063 0.000 1.105 79 Y CB -0.722 37.702 38.460 -0.060 0.000 1.041 79 Y HN -0.015 nan 8.280 nan 0.000 0.489 80 R N 0.425 121.044 120.500 0.198 0.000 2.165 80 R HA -0.277 4.063 4.340 0.000 0.000 0.254 80 R C 0.053 176.345 176.300 -0.013 0.000 1.153 80 R CA 2.251 58.388 56.100 0.063 0.000 0.971 80 R CB -1.272 29.001 30.300 -0.045 0.000 0.878 80 R HN 0.564 nan 8.270 nan 0.000 0.449 81 H N -1.016 118.059 119.070 0.008 0.000 2.970 81 H HA 0.256 4.812 4.556 0.000 0.000 0.226 81 H C 0.568 175.849 175.328 -0.079 0.000 1.909 81 H CA -0.005 56.031 56.048 -0.021 0.000 1.388 81 H CB 0.438 30.194 29.762 -0.010 0.000 1.773 81 H HN 0.491 nan 8.280 nan 0.000 0.559 82 A N 1.213 124.034 122.820 0.001 0.000 2.076 82 A HA -0.021 4.299 4.320 0.000 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 -0.496 18.360 19.000 -0.240 0.000 1.518 82 A HN 0.374 nan 8.150 nan 0.000 0.301 83 I N 1.085 121.576 120.570 -0.132 0.000 2.060 83 I HA -0.179 3.992 4.170 0.000 0.000 0.233 83 I C 2.973 179.081 176.117 -0.016 0.000 1.054 83 I CA 1.587 62.845 61.300 -0.069 0.000 1.318 83 I CB -0.545 37.481 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 0.000 0.000 0.220 84 A C -0.208 177.445 177.584 0.115 0.000 1.206 84 A CA 2.435 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 0.839 178.131 177.300 -0.013 0.000 1.162 85 P CA 0.873 63.998 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 -1.841 119.351 121.223 -0.052 0.000 2.515 86 L HA 0.127 4.467 4.340 0.000 0.000 0.202 86 L C 2.511 179.308 176.870 -0.121 0.000 1.056 86 L CA 0.303 55.096 54.840 -0.078 0.000 0.847 86 L CB -0.712 41.293 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 4.322 4.340 0.000 0.000 0.208 87 L C 0.899 177.466 176.870 -0.505 0.000 1.095 87 L CA 1.121 55.721 54.840 -0.399 0.000 0.770 87 L CB -0.468 41.229 42.059 -0.602 0.000 0.914 87 L HN 0.088 nan 8.230 nan 0.000 0.439 88 F N 1.708 121.560 119.950 -0.163 0.000 2.975 88 F HA 0.541 5.068 4.527 0.000 0.000 0.311 88 F C 1.433 177.044 175.800 -0.315 0.000 1.239 88 F CA -0.713 57.097 58.000 -0.315 0.000 1.282 88 F CB -0.565 38.312 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 0.000 0.000 0.279 89 G HA3 -0.161 3.799 3.960 0.000 0.000 0.279 89 G C 1.115 176.028 174.900 0.020 0.000 1.345 89 G CA 0.017 45.093 45.100 -0.040 0.000 0.912 89 G HN 0.633 nan 8.290 nan 0.000 0.563 90 A N -0.665 122.177 122.820 0.036 0.000 1.832 90 A HA 0.313 4.633 4.320 0.000 0.000 0.214 90 A C 1.060 178.678 177.584 0.058 0.000 1.204 90 A CA 2.303 54.361 52.037 0.035 0.000 0.606 90 A CB -0.205 18.810 19.000 0.025 0.000 0.849 90 A HN 0.901 nan 8.150 nan 0.000 0.445 91 D N -1.121 119.328 120.400 0.082 0.000 2.462 91 D HA 0.548 5.188 4.640 0.000 0.000 0.245 91 D C -0.861 175.526 176.300 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 41.871 40.800 0.037 0.000 1.098 91 D HN 0.381 nan 8.370 nan 0.000 0.541 92 H N 1.218 120.279 119.070 -0.016 0.000 2.670 92 H HA 0.356 4.912 4.556 0.000 0.000 0.361 92 H C -1.590 173.690 175.328 -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 31.538 29.762 -0.052 0.000 1.700 92 H HN 0.101 nan 8.280 nan 0.000 0.542 93 P HA -0.176 nan 4.420 nan 0.000 0.215 93 P C 1.233 178.458 177.300 -0.125 0.000 1.157 93 P CA 1.887 64.885 63.100 -0.171 0.000 0.868 93 P CB 0.034 31.601 31.700 -0.223 0.000 0.788 94 V N -2.159 117.661 119.914 -0.158 0.000 2.688 94 V HA -0.202 3.918 4.120 0.000 0.000 0.256 94 V C 2.507 178.515 176.094 -0.144 0.000 1.084 94 V CA 1.319 63.501 62.300 -0.196 0.000 1.103 94 V CB -1.867 29.718 31.823 -0.397 0.000 0.688 94 V HN -0.054 nan 8.190 nan 0.000 0.480 95 L N 0.992 122.172 121.223 -0.071 0.000 1.973 95 L HA -0.044 4.296 4.340 0.000 0.000 0.208 95 L C 2.575 179.441 176.870 -0.007 0.000 1.073 95 L CA 1.952 56.790 54.840 -0.004 0.000 0.746 95 L CB -0.947 41.145 42.059 0.055 0.000 0.891 95 L HN 0.292 nan 8.230 nan 0.000 0.433 96 K N -0.738 119.652 120.400 -0.017 0.000 2.288 96 K HA -0.089 4.232 4.320 0.000 0.000 0.201 96 K C 1.828 178.412 176.600 -0.027 0.000 1.048 96 K CA 0.698 56.974 56.287 -0.020 0.000 0.956 96 K CB -0.293 32.192 32.500 -0.025 0.000 0.746 96 K HN 0.521 nan 8.250 nan 0.000 0.461 97 Q N 0.968 120.743 119.800 -0.042 0.000 2.444 97 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 97 Q C -0.400 175.578 176.000 -0.036 0.000 0.948 97 Q CA -0.057 55.719 55.803 -0.045 0.000 0.946 97 Q CB 0.010 28.709 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 0.000 0.000 0.333 98 Q C 0.172 176.163 176.000 -0.017 0.000 1.285 98 Q CA 0.843 56.642 55.803 -0.006 0.000 0.983 98 Q CB -1.098 27.649 28.738 0.014 0.000 1.229 98 Q HN 0.460 nan 8.270 nan 0.000 0.442 99 R N -0.829 119.646 120.500 -0.042 0.000 2.427 99 R HA 0.184 4.524 4.340 0.000 0.000 0.262 99 R C 0.235 176.513 176.300 -0.037 0.000 0.943 99 R CA 0.259 56.335 56.100 -0.040 0.000 1.081 99 R CB 0.226 30.492 30.300 -0.055 0.000 1.166 99 R HN 0.164 nan 8.270 nan 0.000 0.534 100 V N -0.995 118.903 119.914 -0.026 0.000 2.277 100 V HA 0.639 4.759 4.120 0.000 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 4.868 4.320 0.000 0.000 0.298 101 A C 0.759 178.363 177.584 0.034 0.000 1.288 101 A CA -0.027 52.019 52.037 0.016 0.000 0.956 101 A CB -0.557 18.442 19.000 -0.003 0.000 1.135 101 A HN 0.901 nan 8.150 nan 0.000 0.535 102 T N 3.382 117.957 114.554 0.035 0.000 2.762 102 T HA 0.465 4.815 4.350 0.000 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 0.047 68.957 68.868 0.071 0.000 0.944 102 T HN 0.685 nan 8.240 nan 0.000 0.481 103 I N 1.676 122.282 120.570 0.059 0.000 2.465 103 I HA 0.412 4.582 4.170 0.000 0.000 0.291 103 I C -0.221 175.956 176.117 0.100 0.000 1.014 103 I CA -0.823 60.514 61.300 0.062 0.000 1.093 103 I CB 1.867 39.887 38.000 0.033 0.000 1.267 103 I HN 0.515 nan 8.210 nan 0.000 0.431 104 Q N 6.020 125.890 119.800 0.117 0.000 2.293 104 Q HA 0.343 4.683 4.340 0.000 0.000 0.263 104 Q C -0.900 175.145 176.000 0.075 0.000 1.002 104 Q CA -0.144 55.736 55.803 0.128 0.000 0.910 104 Q CB 0.688 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 4.818 4.350 0.000 0.000 0.279 105 T C 0.178 174.871 174.700 -0.011 0.000 0.991 105 T CA -0.861 61.274 62.100 0.058 0.000 0.950 105 T CB 0.521 69.423 68.868 0.057 0.000 1.223 105 T HN 0.554 nan 8.240 nan 0.000 0.585 106 L N 1.933 123.124 121.223 -0.053 0.000 2.328 106 L HA 0.542 4.882 4.340 0.000 0.000 0.280 106 L C 1.210 178.056 176.870 -0.041 0.000 1.111 106 L CA 0.044 54.832 54.840 -0.087 0.000 0.909 106 L CB -0.564 41.385 42.059 -0.183 0.000 1.277 106 L HN 1.155 nan 8.230 nan 0.000 0.433 107 G N 1.734 110.511 108.800 -0.039 0.000 2.955 107 G HA2 -0.174 3.786 3.960 0.000 0.000 0.604 107 G HA3 -0.174 3.786 3.960 0.000 0.000 0.604 107 G C 0.933 175.778 174.900 -0.092 0.000 1.572 107 G CA -0.310 44.753 45.100 -0.062 0.000 1.016 107 G HN 0.829 nan 8.290 nan 0.000 0.569 108 G N 0.174 108.888 108.800 -0.143 0.000 2.624 108 G HA2 -0.186 3.775 3.960 0.000 0.000 0.221 108 G HA3 -0.186 3.775 3.960 0.000 0.000 0.221 108 G C 2.253 177.158 174.900 0.008 0.000 1.169 108 G CA 2.278 47.311 45.100 -0.111 0.000 0.771 108 G HN 1.547 nan 8.290 nan 0.000 0.598 109 S N 0.779 116.516 115.700 0.061 0.000 2.380 109 S HA -0.189 4.281 4.470 0.000 0.000 0.229 109 S C 2.544 177.206 174.600 0.104 0.000 1.050 109 S CA 1.706 60.002 58.200 0.160 0.000 1.100 109 S CB -1.113 62.209 63.200 0.203 0.000 0.984 109 S HN 0.678 nan 8.310 nan 0.000 0.434 110 G N 1.384 110.219 108.800 0.058 0.000 2.505 110 G HA2 -0.148 3.813 3.960 0.000 0.000 0.220 110 G HA3 -0.148 3.813 3.960 0.000 0.000 0.220 110 G C 1.510 176.463 174.900 0.087 0.000 1.145 110 G CA 1.304 46.435 45.100 0.051 0.000 0.761 110 G HN 0.631 nan 8.290 nan 0.000 0.571 111 A N 0.826 123.689 122.820 0.072 0.000 1.828 111 A HA 0.040 4.360 4.320 0.000 0.000 0.215 111 A C 2.433 180.129 177.584 0.185 0.000 1.203 111 A CA 1.606 53.710 52.037 0.112 0.000 0.614 111 A CB -0.756 18.288 19.000 0.073 0.000 0.844 111 A HN 0.336 nan 8.150 nan 0.000 0.445 112 L N -0.202 121.134 121.223 0.189 0.000 2.064 112 L HA -0.310 4.030 4.340 0.000 0.000 0.216 112 L C 2.499 179.359 176.870 -0.017 0.000 1.077 112 L CA 2.161 57.097 54.840 0.161 0.000 0.766 112 L CB -0.629 41.519 42.059 0.148 0.000 0.890 112 L HN 0.468 nan 8.230 nan 0.000 0.435 113 K N 0.467 120.875 120.400 0.014 0.000 1.969 113 K HA -0.169 4.152 4.320 0.000 0.000 0.223 113 K C 1.869 178.472 176.600 0.005 0.000 1.048 113 K CA 2.474 58.741 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 0.082 nan 8.250 nan 0.000 0.446 114 V N 0.740 120.712 119.914 0.097 0.000 2.278 114 V HA -0.238 3.882 4.120 0.000 0.000 0.251 114 V C 2.425 178.651 176.094 0.219 0.000 1.062 114 V CA 2.304 64.689 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 -0.091 108.855 108.800 0.243 0.000 2.556 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 115 G C 1.679 176.776 174.900 0.328 0.000 1.156 115 G CA 1.801 47.109 45.100 0.347 0.000 0.766 115 G HN 0.746 nan 8.290 nan 0.000 0.583 116 A N 0.305 123.204 122.820 0.131 0.000 1.878 116 A HA 0.116 4.437 4.320 0.000 0.000 0.213 116 A C 2.044 179.709 177.584 0.134 0.000 1.192 116 A CA 1.709 53.750 52.037 0.007 0.000 0.619 116 A CB -0.443 18.153 19.000 -0.675 0.000 0.837 116 A HN 0.276 nan 8.150 nan 0.000 0.446 117 D N -1.439 119.000 120.400 0.064 0.000 2.315 117 D HA -0.160 4.480 4.640 0.000 0.000 0.211 117 D C 1.294 177.700 176.300 0.176 0.000 0.977 117 D CA 1.431 55.477 54.000 0.076 0.000 0.894 117 D CB -0.128 40.709 40.800 0.060 0.000 0.910 117 D HN 0.472 nan 8.370 nan 0.000 0.490 118 F N 0.030 120.045 119.950 0.108 0.000 2.315 118 F HA 0.160 4.687 4.527 0.000 0.000 0.284 118 F C 1.612 177.573 175.800 0.269 0.000 1.049 118 F CA 0.426 58.517 58.000 0.152 0.000 1.323 118 F CB -0.718 38.379 39.000 0.161 0.000 1.113 118 F HN -0.139 nan 8.300 nan 0.000 0.544 119 L N 0.863 121.902 121.223 -0.306 0.000 2.197 119 L HA -0.250 4.090 4.340 0.000 0.000 0.215 119 L C 2.416 179.442 176.870 0.260 0.000 1.095 119 L CA 1.336 56.065 54.840 -0.184 0.000 0.764 119 L CB -0.877 41.185 42.059 0.006 0.000 0.897 119 L HN 0.095 nan 8.230 nan 0.000 0.436 120 K N 0.164 120.662 120.400 0.164 0.000 2.228 120 K HA -0.037 4.283 4.320 0.000 0.000 0.202 120 K C 2.150 178.717 176.600 -0.055 0.000 1.051 120 K CA 0.879 57.137 56.287 -0.047 0.000 0.960 120 K CB -0.023 32.296 32.500 -0.302 0.000 0.743 120 K HN 0.316 nan 8.250 nan 0.000 0.458 121 R N -0.890 119.596 120.500 -0.022 0.000 2.152 121 R HA -0.129 4.212 4.340 0.000 0.000 0.232 121 R C 0.995 176.977 176.300 -0.530 0.000 1.117 121 R CA 1.320 57.293 56.100 -0.213 0.000 0.981 121 R CB 0.074 30.346 30.300 -0.046 0.000 0.870 121 R HN 0.226 nan 8.270 nan 0.000 0.451 122 Y N -2.865 117.437 120.300 0.004 0.000 2.437 122 Y HA 0.191 4.741 4.550 0.000 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 0.878 39.106 38.460 -0.387 0.000 1.303 122 Y HN -0.159 nan 8.280 nan 0.000 0.536 123 F N 1.458 121.475 119.950 0.111 0.000 2.597 123 F HA 0.420 4.948 4.527 0.000 0.000 0.336 123 F C -1.995 173.895 175.800 0.150 0.000 1.432 123 F CA -2.579 55.500 58.000 0.132 0.000 1.120 123 F CB 0.537 39.618 39.000 0.136 0.000 1.253 123 F HN -0.149 nan 8.300 nan 0.000 0.546 124 P HA -0.094 nan 4.420 nan 0.000 0.234 124 P C 0.794 178.167 177.300 0.121 0.000 1.167 124 P CA 1.199 64.332 63.100 0.054 0.000 0.763 124 P CB 0.519 32.201 31.700 -0.029 0.000 0.835 125 E N -0.306 120.009 120.200 0.191 0.000 2.251 125 E HA 0.080 4.430 4.350 0.000 0.000 0.194 125 E C 0.551 177.300 176.600 0.249 0.000 0.964 125 E CA 0.371 56.881 56.400 0.184 0.000 0.868 125 E CB -0.258 29.529 29.700 0.144 0.000 0.828 125 E HN 0.150 nan 8.360 nan 0.000 0.481 126 S N 1.767 117.665 115.700 0.330 0.000 2.443 126 S HA 0.351 4.821 4.470 0.000 0.000 0.284 126 S C 0.501 175.283 174.600 0.304 0.000 1.206 126 S CA -0.112 58.270 58.200 0.304 0.000 1.074 126 S CB 0.915 64.284 63.200 0.281 0.000 0.963 126 S HN 0.220 nan 8.310 nan 0.000 0.501 134 W N 0.144 121.443 121.300 -0.002 0.000 3.439 134 W HA 0.788 5.448 4.660 0.000 0.000 0.323 134 W C -0.912 175.737 176.519 0.216 0.000 1.174 134 W CA -0.614 56.807 57.345 0.127 0.000 1.224 134 W CB 2.029 31.607 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 0.660 4.780 4.120 0.000 0.000 0.314 135 V C 0.314 176.016 176.094 -0.653 0.000 1.099 135 V CA -1.428 60.875 62.300 0.006 0.000 0.989 135 V CB 1.190 32.962 31.823 -0.087 0.000 1.040 135 V HN 0.524 nan 8.190 nan 0.000 0.434 136 S N 0.954 116.138 115.700 -0.859 0.000 2.564 136 S HA 0.054 4.524 4.470 0.000 0.000 0.263 136 S C -0.112 174.229 174.600 -0.433 0.000 1.378 136 S CA 0.154 57.794 58.200 -0.934 0.000 0.996 136 S CB 0.050 63.045 63.200 -0.340 0.000 0.881 136 S HN 0.940 nan 8.310 nan 0.000 0.555 137 D N 1.741 122.049 120.400 -0.153 0.000 2.434 137 D HA 0.435 5.075 4.640 0.000 0.000 0.275 137 D C -2.182 174.167 176.300 0.081 0.000 1.172 137 D CA -1.829 52.172 54.000 0.001 0.000 0.916 137 D CB 0.700 41.560 40.800 0.099 0.000 1.041 137 D HN 0.225 nan 8.370 nan 0.000 0.501 138 P HA 0.544 nan 4.420 nan 0.000 0.346 138 P C -0.611 176.485 177.300 -0.340 0.000 1.263 138 P CA -0.356 62.630 63.100 -0.190 0.000 0.777 138 P CB 1.844 33.446 31.700 -0.164 0.000 1.541 139 T N -2.560 111.791 114.554 -0.339 0.000 2.893 139 T HA 0.269 4.619 4.350 0.000 0.000 0.337 139 T C -1.932 172.563 174.700 -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 -0.224 0.000 1.414 139 T HN 0.390 nan 8.240 nan 0.000 0.488 140 W N 3.602 124.507 121.300 -0.659 0.000 2.705 140 W HA -0.097 4.563 4.660 0.000 0.000 0.313 140 W C 1.413 177.775 176.519 -0.261 0.000 0.884 140 W CA 0.884 57.929 57.345 -0.499 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 3.059 122.891 120.200 -0.613 0.000 1.998 141 E HA -0.399 3.951 4.350 0.000 0.000 0.221 141 E C 1.882 178.092 176.600 -0.650 0.000 1.018 141 E CA 2.413 58.466 56.400 -0.579 0.000 0.891 141 E CB -0.469 28.892 29.700 -0.565 0.000 0.807 141 E HN 0.699 nan 8.360 nan 0.000 0.523 142 N N -0.318 117.718 118.700 -1.106 0.000 2.187 142 N HA -0.260 4.480 4.740 0.000 0.000 0.194 142 N C 1.797 177.080 175.510 -0.378 0.000 1.002 142 N CA 0.735 53.286 53.050 -0.833 0.000 0.882 142 N CB -0.456 37.273 38.487 -1.265 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 0.000 0.000 0.287 143 H C 2.171 177.448 175.328 -0.084 0.000 1.097 143 H CA 2.019 58.042 56.048 -0.041 0.000 1.169 143 H CB -0.241 29.505 29.762 -0.027 0.000 1.349 143 H HN 0.014 nan 8.280 nan 0.000 0.501 144 V N 0.763 120.673 119.914 -0.006 0.000 2.223 144 V HA -0.391 3.730 4.120 0.000 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 0.000 0.000 0.259 145 A C 1.948 179.603 177.584 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 17.572 19.000 -0.004 0.000 0.701 145 A HN 0.670 nan 8.150 nan 0.000 0.499 146 I N -1.909 118.735 120.570 0.122 0.000 2.141 146 I HA -0.387 3.783 4.170 0.000 0.000 0.243 146 I C 2.295 178.478 176.117 0.110 0.000 1.035 146 I CA 2.565 63.927 61.300 0.104 0.000 1.302 146 I CB -0.882 37.175 38.000 0.094 0.000 1.006 146 I HN 0.429 nan 8.210 nan 0.000 0.413 147 F N 1.117 121.091 119.950 0.040 0.000 2.031 147 F HA -0.149 4.378 4.527 0.000 0.000 0.295 147 F C 2.654 178.587 175.800 0.222 0.000 1.133 147 F CA 1.617 59.699 58.000 0.136 0.000 1.188 147 F CB -1.137 37.866 39.000 0.005 0.000 0.974 147 F HN 0.023 nan 8.300 nan 0.000 0.473 148 A N -0.199 122.819 122.820 0.330 0.000 2.216 148 A HA 0.098 4.418 4.320 0.000 0.000 0.214 148 A C 2.184 179.838 177.584 0.118 0.000 1.160 148 A CA 1.220 53.381 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 0.000 0.000 0.251 149 G HA3 0.391 4.351 3.960 0.000 0.000 0.251 149 G C 0.700 175.607 174.900 0.012 0.000 1.203 149 G CA 0.760 45.891 45.100 0.051 0.000 0.852 149 G HN 0.709 nan 8.290 nan 0.000 0.531 150 A N -1.393 121.428 122.820 0.003 0.000 2.474 150 A HA 0.573 4.893 4.320 0.000 0.000 0.221 150 A C 1.402 178.866 177.584 -0.199 0.000 1.298 150 A CA 0.982 52.969 52.037 -0.084 0.000 1.008 150 A CB 0.334 19.293 19.000 -0.068 0.000 1.217 150 A HN 1.446 nan 8.150 nan 0.000 0.553 151 G N -0.917 107.794 108.800 -0.148 0.000 2.181 151 G HA2 -0.091 3.869 3.960 0.000 0.000 0.152 151 G HA3 -0.091 3.869 3.960 0.000 0.000 0.152 151 G C -0.286 174.467 174.900 -0.245 0.000 1.026 151 G CA -0.166 44.821 45.100 -0.188 0.000 0.699 151 G HN 0.226 nan 8.290 nan 0.000 0.497 155 V N 1.176 121.065 119.914 -0.042 0.000 2.814 155 V HA -0.111 4.009 4.120 0.000 0.000 0.298 155 V C 0.935 176.844 176.094 -0.308 0.000 1.195 155 V CA 1.179 63.379 62.300 -0.168 0.000 1.323 155 V CB 0.327 32.117 31.823 -0.056 0.000 0.842 155 V HN 0.213 nan 8.190 nan 0.000 0.494 156 S N 2.114 117.501 115.700 -0.523 0.000 2.810 156 S HA 0.797 5.267 4.470 0.000 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 0.878 115.451 114.554 0.032 0.000 2.829 157 T HA 0.703 5.053 4.350 0.000 0.000 0.280 157 T C -1.268 173.707 174.700 0.458 0.000 0.999 157 T CA -0.560 61.647 62.100 0.178 0.000 0.983 157 T CB 0.848 69.762 68.868 0.077 0.000 0.968 157 T HN 0.562 nan 8.240 nan 0.000 0.446 158 Y N 2.040 122.543 120.300 0.340 0.000 2.446 158 Y HA 0.737 5.287 4.550 0.000 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 0.279 0.000 1.058 158 Y CB 1.129 39.734 38.460 0.242 0.000 1.220 158 Y HN 0.417 nan 8.280 nan 0.000 0.455 159 P HA -0.072 nan 4.420 nan 0.000 0.267 159 P C -0.030 177.484 177.300 0.358 0.000 1.328 159 P CA 0.366 63.630 63.100 0.273 0.000 0.990 159 P CB 0.263 32.073 31.700 0.182 0.000 1.168 160 W N 5.574 126.959 121.300 0.142 0.000 2.720 160 W HA 0.004 4.664 4.660 0.000 0.000 0.301 160 W C -0.098 176.524 176.519 0.171 0.000 1.097 160 W CA 0.713 58.159 57.345 0.169 0.000 1.573 160 W CB -0.859 28.666 29.460 0.109 0.000 1.160 160 W HN 0.121 nan 8.180 nan 0.000 0.520 161 Y N 2.716 123.285 120.300 0.448 0.000 2.299 161 Y HA 0.253 4.803 4.550 0.000 0.000 0.335 161 Y C -0.599 175.365 175.900 0.106 0.000 1.287 161 Y CA -0.007 58.258 58.100 0.274 0.000 1.424 161 Y CB 0.427 39.051 38.460 0.273 0.000 1.326 161 Y HN -0.069 nan 8.280 nan 0.000 0.567 162 D N 2.246 122.410 120.400 -0.394 0.000 2.575 162 D HA 0.187 4.827 4.640 0.000 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 -0.411 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 0.000 0.000 0.201 163 E C 1.639 178.018 176.600 -0.368 0.000 1.016 163 E CA 1.628 57.779 56.400 -0.416 0.000 0.818 163 E CB -0.410 29.183 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 0.000 0.000 0.215 164 A C 2.500 179.869 177.584 -0.359 0.000 1.212 164 A CA 3.395 55.285 52.037 -0.244 0.000 0.624 164 A CB -1.541 17.366 19.000 -0.155 0.000 0.853 164 A HN 0.446 nan 8.150 nan 0.000 0.450 165 T N -2.021 112.358 114.554 -0.293 0.000 2.946 165 T HA -0.247 4.103 4.350 0.000 0.000 0.270 165 T C 0.945 175.409 174.700 -0.394 0.000 1.129 165 T CA 1.497 63.434 62.100 -0.272 0.000 1.103 165 T CB -1.031 67.764 68.868 -0.123 0.000 0.839 165 T HN 0.635 nan 8.240 nan 0.000 0.544 166 N N 0.738 119.179 118.700 -0.433 0.000 2.644 166 N HA -0.209 4.532 4.740 0.000 0.000 0.248 166 N C 0.658 176.306 175.510 0.230 0.000 1.150 166 N CA 0.584 53.536 53.050 -0.164 0.000 0.727 166 N CB -1.174 37.062 38.487 -0.417 0.000 1.091 166 N HN 0.787 nan 8.380 nan 0.000 0.556 167 G N -0.852 108.058 108.800 0.184 0.000 2.543 167 G HA2 0.470 4.430 3.960 0.000 0.000 0.202 167 G HA3 0.470 4.430 3.960 0.000 0.000 0.202 167 G C -0.487 174.566 174.900 0.255 0.000 1.897 167 G CA 0.559 45.800 45.100 0.235 0.000 0.726 167 G HN 0.294 nan 8.290 nan 0.000 0.804 168 V N 0.879 120.818 119.914 0.042 0.000 2.655 168 V HA 0.523 4.643 4.120 0.000 0.000 0.301 168 V C -0.160 175.852 176.094 -0.138 0.000 1.082 168 V CA -0.736 61.489 62.300 -0.127 0.000 0.899 168 V CB 1.722 33.296 31.823 -0.414 0.000 1.014 168 V HN 0.507 nan 8.190 nan 0.000 0.429 169 R N 5.054 125.486 120.500 -0.114 0.000 5.010 169 R HA 0.017 4.358 4.340 0.000 0.000 0.175 169 R C 0.951 177.241 176.300 -0.017 0.000 2.216 169 R CA 0.135 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 1.493 121.326 119.950 -0.194 0.000 2.239 170 F HA -0.422 4.105 4.527 0.000 0.000 0.305 170 F C 1.511 177.221 175.800 -0.150 0.000 1.289 170 F CA 2.592 60.468 58.000 -0.205 0.000 1.259 170 F CB -0.912 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 0.610 119.393 118.700 0.139 0.000 2.027 171 N HA -0.251 4.490 4.740 0.000 0.000 0.200 171 N C 1.466 176.982 175.510 0.010 0.000 1.042 171 N CA 1.865 54.894 53.050 -0.034 0.000 0.871 171 N CB -0.871 37.544 38.487 -0.120 0.000 1.063 171 N HN 0.355 nan 8.380 nan 0.000 0.438 172 D N -0.061 120.345 120.400 0.011 0.000 2.286 172 D HA -0.201 4.440 4.640 0.000 0.000 0.195 172 D C 1.834 178.150 176.300 0.027 0.000 1.012 172 D CA 1.127 55.135 54.000 0.013 0.000 0.901 172 D CB -0.189 40.620 40.800 0.016 0.000 0.903 172 D HN 0.421 nan 8.370 nan 0.000 0.451 173 L N -1.597 119.651 121.223 0.041 0.000 2.316 173 L HA 0.130 4.470 4.340 0.000 0.000 0.207 173 L C 2.194 179.068 176.870 0.008 0.000 1.070 173 L CA 0.309 55.174 54.840 0.041 0.000 0.820 173 L CB -0.289 41.807 42.059 0.063 0.000 0.992 173 L HN -0.115 nan 8.230 nan 0.000 0.466 174 L N 0.846 122.089 121.223 0.034 0.000 2.151 174 L HA -0.276 4.064 4.340 0.000 0.000 0.215 174 L C 2.673 179.530 176.870 -0.022 0.000 1.084 174 L CA 1.596 56.449 54.840 0.022 0.000 0.764 174 L CB -0.658 41.428 42.059 0.043 0.000 0.891 174 L HN 0.584 nan 8.230 nan 0.000 0.435 175 A N -1.356 121.448 122.820 -0.026 0.000 2.030 175 A HA -0.066 4.254 4.320 0.000 0.000 0.215 175 A C 2.203 179.755 177.584 -0.053 0.000 1.164 175 A CA 1.238 53.252 52.037 -0.038 0.000 0.697 175 A CB -0.382 18.599 19.000 -0.031 0.000 0.827 175 A HN 0.376 nan 8.150 nan 0.000 0.457 176 T N 1.158 115.681 114.554 -0.051 0.000 2.708 176 T HA -0.151 4.199 4.350 0.000 0.000 0.266 176 T C 1.737 176.336 174.700 -0.168 0.000 1.037 176 T CA 1.740 63.790 62.100 -0.085 0.000 1.146 176 T CB -0.486 68.359 68.868 -0.039 0.000 0.865 176 T HN 0.325 nan 8.240 nan 0.000 0.435 177 L N 0.844 121.970 121.223 -0.162 0.000 2.042 177 L HA -0.053 4.287 4.340 0.000 0.000 0.210 177 L C 2.163 178.939 176.870 -0.156 0.000 1.076 177 L CA 1.437 56.156 54.840 -0.202 0.000 0.749 177 L CB -0.735 41.230 42.059 -0.157 0.000 0.893 177 L HN 0.134 nan 8.230 nan 0.000 0.432 178 K N -0.544 119.794 120.400 -0.103 0.000 2.687 178 K HA -0.027 4.293 4.320 0.000 0.000 0.197 178 K C 1.018 177.572 176.600 -0.077 0.000 1.018 178 K CA 0.814 57.057 56.287 -0.074 0.000 1.035 178 K CB -0.318 32.152 32.500 -0.050 0.000 0.834 178 K HN 0.375 nan 8.250 nan 0.000 0.496 179 T N -0.110 114.374 114.554 -0.117 0.000 2.964 179 T HA 0.166 4.516 4.350 0.000 0.000 0.250 179 T C 0.533 175.159 174.700 -0.123 0.000 0.982 179 T CA -0.415 61.623 62.100 -0.103 0.000 0.959 179 T CB 0.269 69.075 68.868 -0.103 0.000 1.141 179 T HN 0.031 nan 8.240 nan 0.000 0.494 180 L N 3.466 124.560 121.223 -0.215 0.000 2.558 180 L HA 0.087 4.427 4.340 0.000 0.000 0.301 180 L C -1.450 175.384 176.870 -0.062 0.000 1.267 180 L CA -1.093 53.617 54.840 -0.218 0.000 0.854 180 L CB -0.434 41.440 42.059 -0.309 0.000 1.103 180 L HN 0.109 nan 8.230 nan 0.000 0.522 181 P HA 0.075 nan 4.420 nan 0.000 0.333 181 P C -0.771 176.564 177.300 0.058 0.000 1.343 181 P CA -0.413 62.724 63.100 0.062 0.000 0.761 181 P CB 0.307 32.079 31.700 0.121 0.000 1.701 182 A N -0.324 122.545 122.820 0.082 0.000 2.350 182 A HA 0.238 4.558 4.320 0.000 0.000 0.293 182 A C 0.239 177.888 177.584 0.108 0.000 1.231 182 A CA -0.266 51.821 52.037 0.084 0.000 0.883 182 A CB -1.009 18.044 19.000 0.088 0.000 1.133 182 A HN 0.442 nan 8.150 nan 0.000 0.533 183 R N 1.376 121.927 120.500 0.084 0.000 2.564 183 R HA -0.124 4.216 4.340 0.000 0.000 0.298 183 R C -0.791 175.569 176.300 0.101 0.000 1.011 183 R CA 1.007 57.156 56.100 0.081 0.000 0.867 183 R CB -1.344 29.025 30.300 0.115 0.000 2.352 183 R HN 0.752 nan 8.270 nan 0.000 0.511 184 S N 3.785 119.540 115.700 0.092 0.000 2.478 184 S HA 0.463 4.933 4.470 0.000 0.000 0.312 184 S C 0.768 175.447 174.600 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 1.937 122.568 120.570 0.101 0.000 3.245 185 I HA 0.128 4.298 4.170 0.000 0.000 0.290 185 I C 0.079 176.300 176.117 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 -0.009 0.000 1.337 185 I HN 0.301 nan 8.210 nan 0.000 0.599 186 V N 4.789 124.796 119.914 0.156 0.000 2.789 186 V HA 0.321 4.441 4.120 0.000 0.000 0.300 186 V C -0.381 175.818 176.094 0.174 0.000 1.184 186 V CA -0.551 61.844 62.300 0.158 0.000 0.930 186 V CB 2.098 33.952 31.823 0.052 0.000 1.041 186 V HN 0.508 nan 8.190 nan 0.000 0.430 187 L N 5.502 126.836 121.223 0.185 0.000 2.295 187 L HA 0.740 5.080 4.340 0.000 0.000 0.285 187 L C -0.903 176.138 176.870 0.284 0.000 1.035 187 L CA -0.156 54.760 54.840 0.128 0.000 0.806 187 L CB 1.451 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 2.794 124.163 121.223 0.243 0.000 2.409 188 L HA 0.474 4.815 4.340 0.000 0.000 0.262 188 L C -0.564 176.438 176.870 0.221 0.000 0.992 188 L CA -0.491 54.542 54.840 0.322 0.000 0.817 188 L CB 1.821 44.109 42.059 0.382 0.000 1.350 188 L HN 0.391 nan 8.230 nan 0.000 0.411 189 H N 3.691 122.910 119.070 0.248 0.000 2.673 189 H HA 0.304 4.860 4.556 0.000 0.000 0.293 189 H C -1.819 173.753 175.328 0.407 0.000 1.065 189 H CA -1.487 54.675 56.048 0.191 0.000 1.236 189 H CB 1.860 31.620 29.762 -0.004 0.000 1.389 189 H HN 0.383 nan 8.280 nan 0.000 0.481 190 P HA -0.055 nan 4.420 nan 0.000 0.221 190 P C 0.304 177.871 177.300 0.446 0.000 1.150 190 P CA 0.535 63.811 63.100 0.294 0.000 0.800 190 P CB 0.465 32.114 31.700 -0.085 0.000 0.787 191 C N -2.607 116.940 119.300 0.412 0.000 3.082 191 C HA 0.549 5.009 4.460 0.000 0.000 0.324 191 C C -0.118 175.107 174.990 0.391 0.000 1.210 191 C CA -1.089 58.148 59.018 0.366 0.000 1.366 191 C CB 0.410 28.312 27.740 0.270 0.000 1.756 191 C HN 0.364 nan 8.230 nan 0.000 0.485 192 C N 2.632 122.106 119.300 0.289 0.000 2.619 192 C HA -0.134 4.327 4.460 0.000 0.000 0.243 192 C C 0.740 175.779 174.990 0.082 0.000 1.189 192 C CA 1.101 60.246 59.018 0.211 0.000 2.652 192 C CB -3.415 24.485 27.740 0.266 0.000 1.614 192 C HN 1.199 nan 8.230 nan 0.000 0.386 193 H N 1.729 120.687 119.070 -0.186 0.000 2.830 193 H HA 0.185 4.742 4.556 0.000 0.000 0.382 193 H C 0.655 175.581 175.328 -0.670 0.000 1.423 193 H CA 0.486 56.132 56.048 -0.669 0.000 1.464 193 H CB 0.425 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 1.621 119.696 118.700 -1.042 0.000 2.503 194 N HA 0.095 4.835 4.740 0.000 0.000 0.287 194 N C -2.449 172.480 175.510 -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 -0.492 0.000 1.570 194 N HN 0.349 nan 8.380 nan 0.000 0.504 195 P HA 0.051 nan 4.420 nan 0.000 0.222 195 P C 1.091 177.973 177.300 -0.697 0.000 1.157 195 P CA 0.896 63.573 63.100 -0.704 0.000 0.816 195 P CB 0.226 31.687 31.700 -0.400 0.000 0.813 196 T N -0.071 113.781 114.554 -1.169 0.000 2.755 196 T HA -0.165 4.185 4.350 0.000 0.000 0.266 196 T C 1.474 175.941 174.700 -0.390 0.000 1.041 196 T CA 1.770 63.264 62.100 -1.011 0.000 1.147 196 T CB -1.699 66.606 68.868 -0.937 0.000 0.847 196 T HN 0.399 nan 8.240 nan 0.000 0.478 197 G N 1.433 110.061 108.800 -0.285 0.000 2.412 197 G HA2 -0.014 3.946 3.960 0.000 0.000 0.297 197 G HA3 -0.014 3.946 3.960 0.000 0.000 0.297 197 G C 0.129 175.072 174.900 0.072 0.000 0.965 197 G CA 0.207 45.290 45.100 -0.029 0.000 1.134 197 G HN 1.169 nan 8.290 nan 0.000 0.511 198 A N 0.697 123.641 122.820 0.206 0.000 3.410 198 A HA 0.544 4.864 4.320 0.000 0.000 0.276 198 A C 0.602 178.400 177.584 0.357 0.000 0.995 198 A CA 0.199 52.380 52.037 0.241 0.000 0.934 198 A CB 0.516 19.634 19.000 0.196 0.000 1.191 198 A HN 0.448 nan 8.150 nan 0.000 0.511 199 D N 0.805 121.412 120.400 0.346 0.000 2.169 199 D HA 0.377 5.017 4.640 0.000 0.000 0.253 199 D C 0.694 176.990 176.300 -0.005 0.000 1.257 199 D CA 0.059 54.260 54.000 0.335 0.000 0.976 199 D CB 0.335 41.377 40.800 0.403 0.000 1.195 199 D HN 0.482 nan 8.370 nan 0.000 0.534 200 L N -3.660 117.470 121.223 -0.155 0.000 2.194 200 L HA 0.612 4.952 4.340 0.000 0.000 0.248 200 L C 0.188 176.959 176.870 -0.165 0.000 1.071 200 L CA -1.130 53.491 54.840 -0.365 0.000 0.901 200 L CB 1.340 42.876 42.059 -0.872 0.000 1.497 200 L HN 0.167 nan 8.230 nan 0.000 0.442 201 T N -0.496 113.936 114.554 -0.203 0.000 2.934 201 T HA 0.267 4.617 4.350 0.000 0.000 0.283 201 T C 0.981 175.691 174.700 0.017 0.000 1.005 201 T CA -0.458 61.615 62.100 -0.045 0.000 1.041 201 T CB 0.773 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 3.023 121.676 118.700 -0.079 0.000 2.021 202 N HA -0.186 4.554 4.740 0.000 0.000 0.198 202 N C 1.280 176.756 175.510 -0.057 0.000 1.041 202 N CA 1.907 54.712 53.050 -0.408 0.000 0.862 202 N CB -0.711 37.085 38.487 -1.152 0.000 1.048 202 N HN 0.676 nan 8.380 nan 0.000 0.427 203 D N 0.749 121.129 120.400 -0.033 0.000 2.242 203 D HA -0.237 4.403 4.640 0.000 0.000 0.190 203 D C 2.232 178.596 176.300 0.107 0.000 1.012 203 D CA 2.092 56.125 54.000 0.054 0.000 0.875 203 D CB -0.126 40.698 40.800 0.040 0.000 0.922 203 D HN 0.610 nan 8.370 nan 0.000 0.448 204 Q N -0.974 118.878 119.800 0.088 0.000 2.302 204 Q HA -0.101 4.240 4.340 0.000 0.000 0.202 204 Q C 1.803 177.877 176.000 0.122 0.000 0.936 204 Q CA 0.339 56.234 55.803 0.153 0.000 0.886 204 Q CB -0.729 28.111 28.738 0.169 0.000 0.986 204 Q HN 0.521 nan 8.270 nan 0.000 0.487 205 W N 2.444 123.743 121.300 -0.002 0.000 2.341 205 W HA -0.177 4.483 4.660 0.000 0.000 0.283 205 W C 1.385 177.967 176.519 0.104 0.000 1.215 205 W CA 1.014 58.378 57.345 0.032 0.000 1.211 205 W CB 0.181 29.678 29.460 0.063 0.000 1.131 205 W HN 0.276 nan 8.180 nan 0.000 0.552 206 D N -0.036 120.577 120.400 0.354 0.000 2.092 206 D HA -0.202 4.438 4.640 0.000 0.000 0.193 206 D C 2.226 178.640 176.300 0.191 0.000 0.994 206 D CA 2.021 56.176 54.000 0.258 0.000 0.828 206 D CB -1.056 39.866 40.800 0.205 0.000 0.963 206 D HN 0.102 nan 8.370 nan 0.000 0.450 207 A N 0.443 123.363 122.820 0.167 0.000 2.121 207 A HA -0.063 4.257 4.320 0.000 0.000 0.218 207 A C 2.383 180.044 177.584 0.127 0.000 1.154 207 A CA 0.713 52.823 52.037 0.123 0.000 0.679 207 A CB -0.470 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 3.816 4.120 0.000 0.000 0.242 208 V C 2.401 178.580 176.094 0.142 0.000 1.042 208 V CA 2.377 64.769 62.300 0.153 0.000 0.991 208 V CB -0.855 31.127 31.823 0.264 0.000 0.633 208 V HN 0.635 nan 8.190 nan 0.000 0.449 209 I N -0.003 120.679 120.570 0.187 0.000 2.208 209 I HA -0.274 3.896 4.170 0.000 0.000 0.245 209 I C 2.433 178.600 176.117 0.083 0.000 1.097 209 I CA 1.951 63.329 61.300 0.129 0.000 1.363 209 I CB -0.717 37.360 38.000 0.129 0.000 1.051 209 I HN 0.364 nan 8.210 nan 0.000 0.413 210 E N 1.702 121.954 120.200 0.088 0.000 2.149 210 E HA -0.280 4.070 4.350 0.000 0.000 0.215 210 E C 1.817 178.439 176.600 0.037 0.000 1.055 210 E CA 2.697 59.133 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 -0.437 120.152 120.570 0.032 0.000 3.419 211 I HA 0.029 4.199 4.170 0.000 0.000 0.286 211 I C 2.101 178.219 176.117 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 1.101 122.333 121.223 0.015 0.000 2.072 212 L HA -0.076 4.264 4.340 0.000 0.000 0.205 212 L C 2.627 179.503 176.870 0.011 0.000 1.079 212 L CA 1.473 56.317 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 0.356 120.768 120.400 0.021 0.000 2.067 213 K HA -0.069 4.251 4.320 0.000 0.000 0.203 213 K C 1.918 178.526 176.600 0.014 0.000 1.048 213 K CA 1.196 57.494 56.287 0.018 0.000 0.954 213 K CB -0.044 32.468 32.500 0.021 0.000 0.737 213 K HN 0.270 nan 8.250 nan 0.000 0.444 214 A N 2.485 125.314 122.820 0.014 0.000 1.873 214 A HA -0.156 4.164 4.320 0.000 0.000 0.218 214 A C 2.131 179.719 177.584 0.006 0.000 1.193 214 A CA 1.424 53.467 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 -0.381 120.119 120.500 -0.001 0.000 2.316 215 R HA 0.030 4.370 4.340 0.000 0.000 0.202 215 R C -0.371 175.931 176.300 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 0.194 120.399 120.200 0.009 0.000 5.234 216 E HA -0.192 4.159 4.350 0.000 0.000 0.170 216 E C -1.365 175.246 176.600 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 28.865 29.700 0.028 0.000 1.023 216 E HN 0.125 nan 8.360 nan 0.000 0.337 217 L N 2.766 123.997 121.223 0.013 0.000 2.540 217 L HA 0.542 4.882 4.340 0.000 0.000 0.256 217 L C -0.216 176.655 176.870 0.001 0.000 1.001 217 L CA -0.940 53.906 54.840 0.009 0.000 0.843 217 L CB 1.452 43.505 42.059 -0.010 0.000 1.436 217 L HN 0.231 nan 8.230 nan 0.000 0.410 218 I N 3.629 124.192 120.570 -0.013 0.000 2.396 218 I HA 0.258 4.429 4.170 0.000 0.000 0.289 218 I C -2.161 173.959 176.117 0.004 0.000 1.056 218 I CA -1.249 60.023 61.300 -0.046 0.000 1.365 218 I CB 0.797 38.715 38.000 -0.136 0.000 1.407 218 I HN 0.245 nan 8.210 nan 0.000 0.509 219 P HA 0.214 nan 4.420 nan 0.000 0.300 219 P C -0.954 176.395 177.300 0.081 0.000 1.356 219 P CA -0.388 62.746 63.100 0.057 0.000 0.823 219 P CB 0.730 32.455 31.700 0.042 0.000 0.934 220 F N 5.476 125.438 119.950 0.019 0.000 2.347 220 F HA 0.403 4.930 4.527 0.000 0.000 0.366 220 F C -0.825 174.995 175.800 0.032 0.000 1.107 220 F CA -1.603 56.416 58.000 0.031 0.000 1.058 220 F CB 0.675 39.704 39.000 0.048 0.000 1.236 220 F HN 0.107 nan 8.300 nan 0.000 0.456 221 L N 5.276 126.718 121.223 0.366 0.000 2.379 221 L HA 0.519 4.860 4.340 0.000 0.000 0.269 221 L C -0.777 176.273 176.870 0.301 0.000 1.084 221 L CA 0.094 55.082 54.840 0.246 0.000 0.802 221 L CB 1.132 43.230 42.059 0.065 0.000 1.175 221 L HN 0.627 nan 8.230 nan 0.000 0.448 222 D N 3.351 123.807 120.400 0.093 0.000 2.927 222 D HA 0.368 5.009 4.640 0.000 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 1.703 42.454 40.800 -0.081 0.000 1.677 222 D HN 0.556 nan 8.370 nan 0.000 0.511 223 I N 2.354 122.817 120.570 -0.178 0.000 2.586 223 I HA 0.586 4.756 4.170 0.000 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 -0.147 0.000 1.047 223 I CB 1.696 39.661 38.000 -0.059 0.000 1.244 223 I HN 0.474 nan 8.210 nan 0.000 0.429 224 A N 6.222 128.864 122.820 -0.296 0.000 1.997 224 A HA 0.246 4.566 4.320 0.000 0.000 0.212 224 A C -0.172 176.979 177.584 -0.722 0.000 1.178 224 A CA 0.841 52.462 52.037 -0.694 0.000 0.698 224 A CB 0.060 18.329 19.000 -1.218 0.000 0.842 224 A HN 0.674 nan 8.150 nan 0.000 0.458 225 Y N -0.082 120.333 120.300 0.192 0.000 2.488 225 Y HA 0.481 5.031 4.550 0.000 0.000 0.330 225 Y C -0.083 175.925 175.900 0.181 0.000 1.013 225 Y CA -0.858 57.407 58.100 0.275 0.000 1.304 225 Y CB 0.705 39.419 38.460 0.424 0.000 1.098 225 Y HN 0.133 nan 8.280 nan 0.000 0.498 226 Q N 1.900 121.777 119.800 0.128 0.000 2.274 226 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 226 Q C 0.755 176.684 176.000 -0.118 0.000 0.927 226 Q CA 0.488 56.307 55.803 0.026 0.000 0.939 226 Q CB 1.304 30.039 28.738 -0.005 0.000 1.201 226 Q HN 1.112 nan 8.270 nan 0.000 0.426 227 G N 3.474 112.234 108.800 -0.066 0.000 2.137 227 G HA2 -0.245 3.716 3.960 0.000 0.000 0.237 227 G HA3 -0.245 3.716 3.960 0.000 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 0.174 120.108 119.950 -0.027 0.000 2.746 228 F HA 0.390 4.917 4.527 0.000 0.000 0.313 228 F C 2.100 177.888 175.800 -0.019 0.000 1.095 228 F CA 0.632 58.604 58.000 -0.047 0.000 1.224 228 F CB 0.281 39.264 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 0.000 0.000 0.214 229 G HA3 0.269 4.229 3.960 0.000 0.000 0.214 229 G C 1.475 176.438 174.900 0.104 0.000 1.211 229 G CA 0.889 46.077 45.100 0.146 0.000 0.853 229 G HN 0.248 nan 8.290 nan 0.000 0.591 230 A N -1.399 121.476 122.820 0.092 0.000 2.074 230 A HA 0.672 4.992 4.320 0.000 0.000 0.200 230 A C 0.987 178.598 177.584 0.046 0.000 1.335 230 A CA 1.340 53.417 52.037 0.067 0.000 0.922 230 A CB 0.484 19.526 19.000 0.070 0.000 0.972 230 A HN 1.466 nan 8.150 nan 0.000 0.475 234 E N 1.431 121.631 120.200 0.000 0.000 2.510 234 E HA -0.112 4.239 4.350 0.000 0.000 0.202 234 E C 0.931 177.555 176.600 0.039 0.000 1.072 234 E CA 0.727 57.130 56.400 0.004 0.000 0.883 234 E CB -0.011 29.690 29.700 0.002 0.000 0.818 234 E HN 0.450 nan 8.360 nan 0.000 0.548 235 E N 1.650 121.881 120.200 0.053 0.000 2.001 235 E HA -0.149 4.201 4.350 0.000 0.000 0.195 235 E C 1.586 178.253 176.600 0.112 0.000 1.002 235 E CA 0.956 57.410 56.400 0.091 0.000 0.819 235 E CB -0.371 29.370 29.700 0.069 0.000 0.769 235 E HN 0.317 nan 8.360 nan 0.000 0.454 236 D N 0.532 120.985 120.400 0.090 0.000 2.309 236 D HA -0.102 4.539 4.640 0.000 0.000 0.212 236 D C 1.477 177.819 176.300 0.069 0.000 0.968 236 D CA 1.008 55.074 54.000 0.109 0.000 0.882 236 D CB -0.013 40.862 40.800 0.124 0.000 0.918 236 D HN 0.141 nan 8.370 nan 0.000 0.503 237 A N 0.168 123.010 122.820 0.037 0.000 2.123 237 A HA -0.108 4.212 4.320 0.000 0.000 0.214 237 A C 1.884 179.452 177.584 -0.026 0.000 1.152 237 A CA 0.140 52.158 52.037 -0.032 0.000 0.728 237 A CB -0.611 18.348 19.000 -0.068 0.000 0.814 237 A HN 0.205 nan 8.150 nan 0.000 0.464 238 Y N 1.349 121.592 120.300 -0.094 0.000 2.038 238 Y HA -0.403 4.147 4.550 0.000 0.000 0.266 238 Y C 2.456 178.243 175.900 -0.187 0.000 1.220 238 Y CA 1.964 60.007 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 0.015 0.000 1.901 239 A HA -0.385 3.935 4.320 0.000 0.000 0.227 239 A C 2.244 179.680 177.584 -0.246 0.000 1.551 239 A CA 3.580 55.397 52.037 -0.367 0.000 0.769 239 A CB -1.743 16.847 19.000 -0.685 0.000 0.845 239 A HN 0.735 nan 8.150 nan 0.000 0.481 240 I N -1.253 119.203 120.570 -0.191 0.000 2.182 240 I HA -0.385 3.785 4.170 0.000 0.000 0.248 240 I C 2.460 178.607 176.117 0.050 0.000 1.073 240 I CA 2.260 63.520 61.300 -0.066 0.000 1.335 240 I CB -0.668 37.232 38.000 -0.166 0.000 1.031 240 I HN 0.209 nan 8.210 nan 0.000 0.420 241 R N 1.602 122.058 120.500 -0.073 0.000 2.147 241 R HA -0.097 4.243 4.340 0.000 0.000 0.225 241 R C 2.563 178.870 176.300 0.012 0.000 1.120 241 R CA 2.010 58.095 56.100 -0.025 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 0.464 123.163 122.820 -0.202 0.000 2.009 242 A HA -0.227 4.093 4.320 0.000 0.000 0.222 242 A C 2.298 179.876 177.584 -0.009 0.000 1.175 242 A CA 2.085 54.057 52.037 -0.107 0.000 0.651 242 A CB -0.915 18.032 19.000 -0.087 0.000 0.815 242 A HN 0.331 nan 8.150 nan 0.000 0.459 243 I N -0.837 119.728 120.570 -0.008 0.000 2.162 243 I HA -0.171 3.999 4.170 0.000 0.000 0.238 243 I C 2.927 179.070 176.117 0.042 0.000 1.076 243 I CA 0.980 62.294 61.300 0.023 0.000 1.353 243 I CB -0.587 37.417 38.000 0.007 0.000 1.063 243 I HN 0.347 nan 8.210 nan 0.000 0.408 244 A N 1.081 123.955 122.820 0.091 0.000 1.819 244 A HA -0.195 4.125 4.320 0.000 0.000 0.215 244 A C 2.417 179.983 177.584 -0.029 0.000 1.226 244 A CA 2.373 54.426 52.037 0.028 0.000 0.608 244 A CB -1.293 17.695 19.000 -0.020 0.000 0.877 244 A HN 0.488 nan 8.150 nan 0.000 0.452 245 S N 0.344 116.054 115.700 0.017 0.000 2.534 245 S HA -0.072 4.398 4.470 0.000 0.000 0.217 245 S C 2.139 176.698 174.600 -0.068 0.000 1.097 245 S CA 1.970 60.122 58.200 -0.080 0.000 1.288 245 S CB -1.404 61.638 63.200 -0.265 0.000 1.109 245 S HN 1.530 nan 8.310 nan 0.000 0.398 246 A N 2.194 124.980 122.820 -0.056 0.000 2.082 246 A HA 0.004 4.325 4.320 0.000 0.000 0.224 246 A C 1.928 179.502 177.584 -0.016 0.000 1.179 246 A CA 2.238 54.252 52.037 -0.037 0.000 0.670 246 A CB -2.032 16.955 19.000 -0.021 0.000 0.817 246 A HN 0.917 nan 8.150 nan 0.000 0.475 247 G N -2.254 106.542 108.800 -0.007 0.000 3.107 247 G HA2 0.348 4.308 3.960 0.000 0.000 0.155 247 G HA3 0.348 4.308 3.960 0.000 0.000 0.155 247 G C 0.749 175.643 174.900 -0.010 0.000 1.875 247 G CA 0.928 46.030 45.100 0.003 0.000 1.004 247 G HN 1.047 nan 8.290 nan 0.000 0.480 248 L N -1.937 119.280 121.223 -0.011 0.000 1.284 248 L HA 0.211 4.551 4.340 0.000 0.000 0.047 248 L C -2.222 174.639 176.870 -0.014 0.000 1.584 248 L CA -0.057 54.772 54.840 -0.017 0.000 1.080 248 L CB 0.015 42.070 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 -1.430 175.865 177.300 -0.008 0.000 1.278 249 P CA 0.113 63.210 63.100 -0.006 0.000 0.834 249 P CB 2.242 33.942 31.700 -0.001 0.000 1.150 250 A N 0.034 122.841 122.820 -0.021 0.000 2.441 250 A HA 0.555 4.875 4.320 0.000 0.000 0.295 250 A C -2.493 175.045 177.584 -0.077 0.000 0.992 250 A CA -0.403 51.617 52.037 -0.027 0.000 0.603 250 A CB 0.356 19.367 19.000 0.019 0.000 1.385 250 A HN 0.565 nan 8.150 nan 0.000 0.470 251 L N 0.335 121.474 121.223 -0.141 0.000 2.737 251 L HA 0.671 5.011 4.340 0.000 0.000 0.261 251 L C -1.539 175.107 176.870 -0.373 0.000 0.949 251 L CA -0.283 54.369 54.840 -0.314 0.000 0.952 251 L CB 1.017 42.733 42.059 -0.573 0.000 1.337 251 L HN 1.141 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 0.000 0.000 0.318 252 V C -0.213 175.852 176.094 -0.047 0.000 1.077 252 V CA 0.258 62.500 62.300 -0.096 0.000 1.000 252 V CB 2.380 34.160 31.823 -0.072 0.000 1.066 252 V HN 1.015 nan 8.190 nan 0.000 0.452 253 S N 2.944 118.672 115.700 0.047 0.000 2.423 253 S HA 0.333 4.803 4.470 0.000 0.000 0.213 253 S C -0.721 173.843 174.600 -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 63.465 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 0.000 0.000 0.250 254 N C -0.338 174.914 175.510 -0.431 0.000 1.272 254 N CA -0.062 52.841 53.050 -0.244 0.000 0.928 254 N CB 0.793 39.174 38.487 -0.176 0.000 1.158 254 N HN 0.697 nan 8.380 nan 0.000 0.463 255 S N 1.688 117.167 115.700 -0.368 0.000 2.605 255 S HA 0.372 4.842 4.470 0.000 0.000 0.308 255 S C -0.211 174.304 174.600 -0.140 0.000 1.113 255 S CA -0.697 57.293 58.200 -0.350 0.000 1.049 255 S CB 0.470 63.498 63.200 -0.286 0.000 1.001 255 S HN 0.492 nan 8.310 nan 0.000 0.480 256 F N 2.625 122.620 119.950 0.076 0.000 2.343 256 F HA 0.217 4.744 4.527 0.000 0.000 0.286 256 F C 2.748 178.627 175.800 0.130 0.000 1.057 256 F CA 0.245 58.377 58.000 0.219 0.000 1.365 256 F CB -1.453 37.698 39.000 0.251 0.000 1.114 256 F HN 0.584 nan 8.300 nan 0.000 0.545 257 S N 0.961 116.768 115.700 0.178 0.000 2.451 257 S HA -0.326 4.144 4.470 0.000 0.000 0.272 257 S C 2.038 176.401 174.600 -0.396 0.000 1.136 257 S CA 2.286 60.449 58.200 -0.061 0.000 1.209 257 S CB -0.462 62.761 63.200 0.038 0.000 1.130 257 S HN 0.368 nan 8.310 nan 0.000 0.440 258 K N 0.471 120.778 120.400 -0.155 0.000 2.021 258 K HA 0.153 4.473 4.320 0.000 0.000 0.205 258 K C 2.126 178.798 176.600 0.120 0.000 1.047 258 K CA 0.911 57.183 56.287 -0.025 0.000 0.943 258 K CB -0.517 32.187 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 -0.195 3.975 4.170 0.000 0.000 0.271 259 I C 0.689 176.724 176.117 -0.136 0.000 1.293 259 I CA 1.091 62.440 61.300 0.080 0.000 1.452 259 I CB 0.144 38.155 38.000 0.019 0.000 1.082 259 I HN 0.019 nan 8.210 nan 0.000 0.484 260 F N -0.549 119.432 119.950 0.052 0.000 2.834 260 F HA 0.263 4.790 4.527 0.000 0.000 0.332 260 F C 1.198 176.984 175.800 -0.025 0.000 1.056 260 F CA -0.013 58.037 58.000 0.083 0.000 1.178 260 F CB 0.395 39.442 39.000 0.079 0.000 1.037 260 F HN -0.184 nan 8.300 nan 0.000 0.580 261 S N 1.022 116.719 115.700 -0.006 0.000 3.926 261 S HA -0.113 4.357 4.470 0.000 0.000 0.478 261 S C -0.627 173.900 174.600 -0.121 0.000 0.830 261 S CA 0.607 58.711 58.200 -0.160 0.000 1.318 261 S CB -1.570 61.675 63.200 0.075 0.000 0.848 261 S HN 0.434 nan 8.310 nan 0.000 0.628 262 L N -0.575 120.447 121.223 -0.335 0.000 2.512 262 L HA 0.357 4.697 4.340 0.000 0.000 0.291 262 L C 0.553 177.406 176.870 -0.028 0.000 1.360 262 L CA -0.918 53.886 54.840 -0.061 0.000 0.655 262 L CB -0.729 41.322 42.059 -0.014 0.000 0.968 262 L HN 0.227 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 0.124 4.675 4.550 0.000 0.000 0.292 263 Y C 2.270 178.219 175.900 0.082 0.000 1.136 263 Y CA 0.986 59.148 58.100 0.102 0.000 1.227 263 Y CB -1.047 37.471 38.460 0.096 0.000 0.991 263 Y HN 0.368 nan 8.280 nan 0.000 0.545 264 G N 0.241 109.235 108.800 0.322 0.000 2.446 264 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 264 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 264 G C 1.582 176.564 174.900 0.136 0.000 1.168 264 G CA 1.131 46.348 45.100 0.196 0.000 0.771 264 G HN 0.246 nan 8.290 nan 0.000 0.551 265 E N 0.099 120.375 120.200 0.125 0.000 2.077 265 E HA -0.036 4.314 4.350 0.000 0.000 0.193 265 E C 0.626 177.258 176.600 0.053 0.000 0.989 265 E CA 0.166 56.619 56.400 0.089 0.000 0.800 265 E CB -0.022 29.710 29.700 0.054 0.000 0.746 265 E HN 0.306 nan 8.360 nan 0.000 0.452 266 R N -1.167 119.372 120.500 0.065 0.000 1.761 266 R HA -0.092 4.248 4.340 0.000 0.000 0.392 266 R C -0.835 175.479 176.300 0.023 0.000 1.218 266 R CA 0.703 56.830 56.100 0.045 0.000 0.940 266 R CB -2.781 27.528 30.300 0.015 0.000 2.917 266 R HN 0.077 nan 8.270 nan 0.000 0.491 267 V N -1.274 118.684 119.914 0.074 0.000 2.789 267 V HA 0.951 5.071 4.120 0.000 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 0.140 0.000 0.930 267 V CB 2.581 34.525 31.823 0.201 0.000 1.041 267 V HN 1.124 nan 8.190 nan 0.000 0.430 268 G N 1.555 110.310 108.800 -0.076 0.000 2.746 268 G HA2 0.735 4.695 3.960 0.000 0.000 0.297 268 G HA3 0.735 4.695 3.960 0.000 0.000 0.297 268 G C -0.188 174.442 174.900 -0.450 0.000 1.426 268 G CA -0.078 44.618 45.100 -0.674 0.000 0.989 268 G HN 1.352 nan 8.290 nan 0.000 0.520 269 G N -0.866 107.478 108.800 -0.759 0.000 2.569 269 G HA2 0.661 4.621 3.960 0.000 0.000 0.249 269 G HA3 0.661 4.621 3.960 0.000 0.000 0.249 269 G C -0.684 174.166 174.900 -0.083 0.000 1.216 269 G CA -0.105 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 -0.026 121.206 121.223 0.015 0.000 2.705 270 L HA 0.614 4.954 4.340 0.000 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 3.378 119.087 115.700 0.014 0.000 2.626 271 S HA 0.681 5.151 4.470 0.000 0.000 0.275 271 S C -0.592 174.024 174.600 0.028 0.000 1.175 271 S CA -0.754 57.472 58.200 0.044 0.000 0.982 271 S CB 1.167 64.431 63.200 0.106 0.000 1.093 271 S HN 0.533 nan 8.310 nan 0.000 0.472 272 V N 2.698 122.624 119.914 0.021 0.000 3.441 272 V HA 0.692 4.812 4.120 0.000 0.000 0.300 272 V C 0.038 176.148 176.094 0.027 0.000 1.062 272 V CA -0.789 61.520 62.300 0.016 0.000 1.064 272 V CB 0.848 32.710 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 0.429 4.910 4.480 0.000 0.000 0.215 273 M C -1.029 175.266 176.300 -0.008 0.000 0.973 273 M CA -0.055 55.241 55.300 -0.007 0.000 0.924 273 M CB 0.811 33.388 32.600 -0.037 0.000 2.471 273 M HN 0.533 nan 8.290 nan 0.000 0.445 274 C N 1.275 120.574 119.300 -0.002 0.000 2.548 274 C HA 0.537 4.997 4.460 0.000 0.000 0.412 274 C C 1.755 176.735 174.990 -0.016 0.000 1.588 274 C CA -0.129 58.891 59.018 0.003 0.000 1.861 274 C CB 1.535 29.285 27.740 0.018 0.000 1.983 274 C HN 1.024 nan 8.230 nan 0.000 0.497 275 E N 0.782 120.974 120.200 -0.013 0.000 2.011 275 E HA -0.030 4.320 4.350 0.000 0.000 0.191 275 E C 0.047 176.633 176.600 -0.023 0.000 0.980 275 E CA 0.841 57.228 56.400 -0.022 0.000 0.814 275 E CB -0.753 28.937 29.700 -0.016 0.000 0.775 275 E HN 0.710 nan 8.360 nan 0.000 0.454 276 D N 1.875 122.266 120.400 -0.016 0.000 2.554 276 D HA -0.002 4.639 4.640 0.000 0.000 0.251 276 D C 0.802 177.092 176.300 -0.017 0.000 1.213 276 D CA 0.321 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 0.106 nan 8.370 nan 0.000 0.522 277 A N 3.201 126.009 122.820 -0.019 0.000 2.139 277 A HA -0.246 4.074 4.320 0.000 0.000 0.221 277 A C 2.020 179.596 177.584 -0.013 0.000 1.159 277 A CA 1.274 53.300 52.037 -0.018 0.000 0.662 277 A CB -0.308 18.682 19.000 -0.016 0.000 0.796 277 A HN 0.645 nan 8.150 nan 0.000 0.463 278 E N 0.354 120.547 120.200 -0.013 0.000 2.230 278 E HA -0.007 4.343 4.350 0.000 0.000 0.192 278 E C 1.950 178.541 176.600 -0.015 0.000 0.987 278 E CA 0.984 57.377 56.400 -0.012 0.000 0.841 278 E CB -0.343 29.350 29.700 -0.012 0.000 0.783 278 E HN 0.465 nan 8.360 nan 0.000 0.481 279 A N 1.915 124.727 122.820 -0.013 0.000 1.858 279 A HA 0.002 4.322 4.320 0.000 0.000 0.216 279 A C 2.374 179.951 177.584 -0.011 0.000 1.190 279 A CA 1.864 53.895 52.037 -0.011 0.000 0.617 279 A CB -0.925 18.073 19.000 -0.003 0.000 0.827 279 A HN 0.346 nan 8.150 nan 0.000 0.443 280 A N -0.681 122.134 122.820 -0.009 0.000 2.253 280 A HA 0.315 4.635 4.320 0.000 0.000 0.203 280 A C 1.722 179.296 177.584 -0.016 0.000 1.272 280 A CA 1.327 53.358 52.037 -0.009 0.000 0.847 280 A CB -1.036 17.960 19.000 -0.007 0.000 0.772 280 A HN 0.684 nan 8.150 nan 0.000 0.494 281 G N 0.333 109.121 108.800 -0.020 0.000 2.763 281 G HA2 -0.011 3.949 3.960 0.000 0.000 0.205 281 G HA3 -0.011 3.949 3.960 0.000 0.000 0.205 281 G C 1.561 176.439 174.900 -0.035 0.000 1.137 281 G CA 0.341 45.427 45.100 -0.023 0.000 0.839 281 G HN 0.610 nan 8.290 nan 0.000 0.596 282 R N 0.483 120.961 120.500 -0.037 0.000 2.189 282 R HA 0.123 4.463 4.340 0.000 0.000 0.223 282 R C 2.147 178.401 176.300 -0.075 0.000 1.092 282 R CA 0.750 56.821 56.100 -0.049 0.000 0.989 282 R CB -0.809 29.463 30.300 -0.047 0.000 0.876 282 R HN 0.203 nan 8.270 nan 0.000 0.457 283 V N 2.044 121.916 119.914 -0.070 0.000 2.255 283 V HA -0.249 3.872 4.120 0.000 0.000 0.247 283 V C 2.552 178.558 176.094 -0.147 0.000 1.051 283 V CA 1.601 63.837 62.300 -0.106 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 0.461 121.630 121.223 -0.089 0.000 1.963 284 L HA -0.214 4.126 4.340 0.000 0.000 0.220 284 L C 2.569 179.380 176.870 -0.097 0.000 1.076 284 L CA 2.833 57.624 54.840 -0.080 0.000 0.772 284 L CB -1.793 40.236 42.059 -0.050 0.000 0.892 284 L HN 0.459 nan 8.230 nan 0.000 0.435 285 G N -1.380 107.372 108.800 -0.080 0.000 2.469 285 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 285 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 285 G C 1.455 176.300 174.900 -0.092 0.000 1.136 285 G CA 0.440 45.497 45.100 -0.071 0.000 0.759 285 G HN 0.411 nan 8.290 nan 0.000 0.562 286 Q N -0.059 119.658 119.800 -0.137 0.000 2.046 286 Q HA 0.047 4.387 4.340 0.000 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 0.000 0.000 0.207 287 L C 2.386 179.180 176.870 -0.127 0.000 1.072 287 L CA 1.052 55.764 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 0.000 0.000 0.202 288 K C 1.889 178.435 176.600 -0.090 0.000 1.045 288 K CA 1.224 57.458 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 0.000 0.000 0.209 289 A C 1.992 179.533 177.584 -0.072 0.000 1.214 289 A CA 0.816 52.812 52.037 -0.069 0.000 0.686 289 A CB -0.193 18.777 19.000 -0.049 0.000 0.871 289 A HN 0.163 nan 8.150 nan 0.000 0.460 290 T N -0.178 114.332 114.554 -0.073 0.000 3.007 290 T HA -0.033 4.317 4.350 0.000 0.000 0.270 290 T C 1.574 176.222 174.700 -0.086 0.000 1.107 290 T CA 1.390 63.462 62.100 -0.046 0.000 1.118 290 T CB -0.048 68.820 68.868 0.001 0.000 0.889 290 T HN 0.110 nan 8.240 nan 0.000 0.506 291 V N 0.721 120.548 119.914 -0.144 0.000 3.052 291 V HA 0.079 4.199 4.120 0.000 0.000 0.254 291 V C 2.511 178.412 176.094 -0.322 0.000 1.100 291 V CA 0.868 62.992 62.300 -0.292 0.000 1.112 291 V CB -0.398 31.239 31.823 -0.310 0.000 0.738 291 V HN 0.291 nan 8.190 nan 0.000 0.469 292 R N 1.060 121.452 120.500 -0.180 0.000 2.092 292 R HA -0.060 4.280 4.340 0.000 0.000 0.231 292 R C 1.438 177.671 176.300 -0.111 0.000 1.119 292 R CA 0.957 56.979 56.100 -0.130 0.000 0.970 292 R CB -0.007 30.247 30.300 -0.077 0.000 0.864 292 R HN 0.555 nan 8.270 nan 0.000 0.440 293 R N 0.182 120.625 120.500 -0.094 0.000 4.496 293 R HA 0.204 4.544 4.340 0.000 0.000 0.211 293 R C 0.128 176.394 176.300 -0.056 0.000 1.738 293 R CA -0.049 56.015 56.100 -0.059 0.000 1.528 293 R CB -0.074 30.202 30.300 -0.039 0.000 1.414 293 R HN 0.168 nan 8.270 nan 0.000 0.812 294 N N 0.303 118.955 118.700 -0.079 0.000 2.670 294 N HA -0.064 4.676 4.740 0.000 0.000 0.375 294 N C -0.209 175.348 175.510 0.078 0.000 0.688 294 N CA 0.288 53.334 53.050 -0.008 0.000 1.787 294 N CB 0.193 38.639 38.487 -0.067 0.000 0.939 294 N HN 0.369 nan 8.380 nan 0.000 1.817 295 Y N -0.765 119.537 120.300 0.004 0.000 2.610 295 Y HA 0.621 5.171 4.550 0.000 0.000 0.254 295 Y C 1.076 176.981 175.900 0.008 0.000 1.110 295 Y CA 0.678 58.778 58.100 -0.001 0.000 1.238 295 Y CB 0.269 38.722 38.460 -0.011 0.000 1.322 295 Y HN 0.186 nan 8.280 nan 0.000 0.547 296 S N 0.650 116.194 115.700 -0.260 0.000 3.186 296 S HA -0.227 4.243 4.470 0.000 0.000 0.249 296 S C 0.220 174.771 174.600 -0.082 0.000 1.453 296 S CA 1.588 59.725 58.200 -0.105 0.000 3.213 296 S CB -1.818 61.435 63.200 0.089 0.000 0.764 296 S HN 1.104 nan 8.310 nan 0.000 0.474 297 S N 2.702 118.475 115.700 0.122 0.000 2.557 297 S HA 0.775 5.245 4.470 0.000 0.000 0.291 297 S C -2.902 171.891 174.600 0.322 0.000 1.116 297 S CA -1.293 57.018 58.200 0.185 0.000 0.992 297 S CB 2.117 65.406 63.200 0.148 0.000 1.028 297 S HN 0.442 nan 8.310 nan 0.000 0.484 298 P HA 0.209 nan 4.420 nan 0.000 0.273 298 P C -2.465 174.828 177.300 -0.011 0.000 1.252 298 P CA -0.803 62.379 63.100 0.136 0.000 0.809 298 P CB -0.598 31.152 31.700 0.084 0.000 1.017 299 P HA -0.012 nan 4.420 nan 0.000 0.271 299 P C 0.166 177.438 177.300 -0.046 0.000 1.218 299 P CA 0.023 63.089 63.100 -0.058 0.000 0.780 299 P CB 0.632 32.298 31.700 -0.057 0.000 0.901 300 N N 1.726 120.430 118.700 0.007 0.000 2.174 300 N HA -0.124 4.616 4.740 0.000 0.000 0.191 300 N C 1.510 177.056 175.510 0.061 0.000 1.059 300 N CA 0.514 53.587 53.050 0.039 0.000 0.889 300 N CB -0.736 37.806 38.487 0.092 0.000 1.069 300 N HN 0.181 nan 8.380 nan 0.000 0.461 301 F N 1.879 121.797 119.950 -0.053 0.000 2.039 301 F HA -0.203 4.324 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 2.370 60.334 58.000 -0.059 0.000 1.211 301 F CB -1.192 37.785 39.000 -0.037 0.000 0.956 301 F HN 0.336 nan 8.300 nan 0.000 0.496 302 G N -1.034 107.737 108.800 -0.048 0.000 2.681 302 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 302 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 302 G C 1.647 176.399 174.900 -0.247 0.000 1.100 302 G CA 1.548 46.547 45.100 -0.168 0.000 0.743 302 G HN 0.770 nan 8.290 nan 0.000 0.612 303 A N -0.437 122.229 122.820 -0.256 0.000 1.859 303 A HA 0.182 4.502 4.320 0.000 0.000 0.212 303 A C 2.197 179.699 177.584 -0.135 0.000 1.238 303 A CA 1.617 53.468 52.037 -0.310 0.000 0.613 303 A CB -0.522 18.167 19.000 -0.518 0.000 0.904 303 A HN 0.309 nan 8.150 nan 0.000 0.457 304 Q N 0.021 119.727 119.800 -0.156 0.000 2.124 304 Q HA -0.288 4.052 4.340 0.000 0.000 0.215 304 Q C 2.097 177.971 176.000 -0.210 0.000 1.015 304 Q CA 3.374 59.093 55.803 -0.139 0.000 0.890 304 Q CB -0.905 27.758 28.738 -0.126 0.000 0.966 304 Q HN 0.688 nan 8.270 nan 0.000 0.412 305 V N -2.198 117.491 119.914 -0.375 0.000 2.219 305 V HA -0.280 3.840 4.120 0.000 0.000 0.248 305 V C 2.081 177.957 176.094 -0.363 0.000 1.053 305 V CA 2.138 64.193 62.300 -0.408 0.000 1.009 305 V CB -1.514 29.962 31.823 -0.578 0.000 0.636 305 V HN 0.271 nan 8.190 nan 0.000 0.445 306 V N 1.281 120.951 119.914 -0.407 0.000 2.439 306 V HA -0.214 3.906 4.120 0.000 0.000 0.253 306 V C 2.653 178.465 176.094 -0.470 0.000 1.074 306 V CA 1.825 63.768 62.300 -0.596 0.000 1.076 306 V CB -1.958 29.541 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 3.185 307 A HA 0.061 4.382 4.320 0.000 0.000 0.161 307 A C 2.274 179.719 177.584 -0.232 0.000 0.867 307 A CA 1.407 53.328 52.037 -0.193 0.000 1.131 307 A CB -1.393 17.570 19.000 -0.061 0.000 0.830 307 A HN 0.896 nan 8.150 nan 0.000 0.548 308 A N -1.583 121.141 122.820 -0.159 0.000 2.354 308 A HA 0.032 4.353 4.320 0.000 0.000 0.214 308 A C 1.677 179.164 177.584 -0.163 0.000 1.232 308 A CA 1.782 53.736 52.037 -0.140 0.000 0.699 308 A CB -1.029 17.912 19.000 -0.098 0.000 0.774 308 A HN 0.647 nan 8.150 nan 0.000 0.512 309 V N -1.013 118.763 119.914 -0.230 0.000 2.599 309 V HA -0.131 3.989 4.120 0.000 0.000 0.245 309 V C 2.100 178.027 176.094 -0.279 0.000 1.046 309 V CA 1.834 63.988 62.300 -0.243 0.000 1.065 309 V CB -0.362 31.271 31.823 -0.317 0.000 0.703 309 V HN 0.707 nan 8.190 nan 0.000 0.464 310 L N -1.563 119.458 121.223 -0.337 0.000 2.554 310 L HA 0.283 4.623 4.340 0.000 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 -0.756 41.054 42.059 -0.416 0.000 1.047 310 L HN 0.189 nan 8.230 nan 0.000 0.468 311 N N -0.202 118.387 118.700 -0.184 0.000 2.333 311 N HA -0.080 4.660 4.740 0.000 0.000 0.178 311 N C 0.247 175.698 175.510 -0.098 0.000 1.018 311 N CA 0.245 53.218 53.050 -0.128 0.000 0.882 311 N CB 0.279 38.698 38.487 -0.113 0.000 0.984 311 N HN 0.206 nan 8.380 nan 0.000 0.434 312 D N 1.167 121.507 120.400 -0.100 0.000 2.411 312 D HA 0.029 4.670 4.640 0.000 0.000 0.225 312 D C 0.714 176.976 176.300 -0.063 0.000 1.156 312 D CA -0.047 53.911 54.000 -0.070 0.000 0.874 312 D CB 0.639 41.400 40.800 -0.064 0.000 1.034 312 D HN -0.023 nan 8.370 nan 0.000 0.502 313 E N 2.781 122.952 120.200 -0.048 0.000 2.147 313 E HA -0.234 4.116 4.350 0.000 0.000 0.199 313 E C 1.698 178.289 176.600 -0.015 0.000 1.005 313 E CA 1.196 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 0.944 123.757 122.820 -0.012 0.000 1.902 314 A HA -0.147 4.173 4.320 0.000 0.000 0.217 314 A C 2.345 179.938 177.584 0.015 0.000 1.181 314 A CA 1.316 53.354 52.037 0.002 0.000 0.623 314 A CB -0.624 18.376 19.000 -0.001 0.000 0.818 314 A HN 0.242 nan 8.150 nan 0.000 0.443 315 L N -1.316 119.907 121.223 0.001 0.000 2.313 315 L HA 0.005 4.346 4.340 0.000 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 0.966 121.369 120.400 0.006 0.000 2.148 316 K HA -0.079 4.241 4.320 0.000 0.000 0.204 316 K C 2.124 178.820 176.600 0.160 0.000 1.050 316 K CA 1.029 57.330 56.287 0.024 0.000 0.942 316 K CB 0.046 32.521 32.500 -0.042 0.000 0.724 316 K HN 0.282 nan 8.250 nan 0.000 0.446 317 A N 0.478 123.359 122.820 0.103 0.000 1.826 317 A HA -0.144 4.176 4.320 0.000 0.000 0.214 317 A C 2.087 179.733 177.584 0.104 0.000 1.212 317 A CA 1.817 53.908 52.037 0.090 0.000 0.605 317 A CB -1.309 17.719 19.000 0.047 0.000 0.861 317 A HN 0.425 nan 8.150 nan 0.000 0.447 318 S N -1.694 114.061 115.700 0.091 0.000 2.423 318 S HA -0.265 4.205 4.470 0.000 0.000 0.238 318 S C 1.692 176.350 174.600 0.097 0.000 1.028 318 S CA 2.002 60.247 58.200 0.075 0.000 1.000 318 S CB -0.616 62.627 63.200 0.072 0.000 0.797 318 S HN 0.708 nan 8.310 nan 0.000 0.487 319 W N 1.116 122.390 121.300 -0.043 0.000 2.444 319 W HA 0.126 4.786 4.660 0.000 0.000 0.308 319 W C 1.945 178.399 176.519 -0.109 0.000 1.183 319 W CA 0.803 58.111 57.345 -0.061 0.000 1.340 319 W CB -0.728 28.710 29.460 -0.037 0.000 1.138 319 W HN 0.332 nan 8.180 nan 0.000 0.510 320 L N 1.985 123.314 121.223 0.178 0.000 2.081 320 L HA -0.093 4.247 4.340 0.000 0.000 0.212 320 L C 2.195 178.898 176.870 -0.279 0.000 1.080 320 L CA 2.767 57.530 54.840 -0.130 0.000 0.754 320 L CB -1.457 40.685 42.059 0.138 0.000 0.893 320 L HN 0.130 nan 8.230 nan 0.000 0.433 321 A N -0.808 121.919 122.820 -0.154 0.000 1.854 321 A HA -0.207 4.114 4.320 0.000 0.000 0.214 321 A C 2.300 179.767 177.584 -0.195 0.000 1.192 321 A CA 1.435 53.390 52.037 -0.137 0.000 0.611 321 A CB -0.714 18.249 19.000 -0.062 0.000 0.832 321 A HN 0.576 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 4.179 4.350 0.000 0.000 0.196 322 E C 1.904 178.288 176.600 -0.360 0.000 1.003 322 E CA 1.605 57.870 56.400 -0.225 0.000 0.809 322 E CB -0.322 29.259 29.700 -0.198 0.000 0.755 322 E HN 0.215 nan 8.360 nan 0.000 0.449 323 V N 0.953 120.479 119.914 -0.647 0.000 2.380 323 V HA -0.289 3.831 4.120 0.000 0.000 0.251 323 V C 2.310 178.016 176.094 -0.647 0.000 1.063 323 V CA 2.546 64.330 62.300 -0.861 0.000 1.055 323 V CB -0.396 30.530 31.823 -1.494 0.000 0.657 323 V HN 0.395 nan 8.190 nan 0.000 0.455 324 E N 0.583 120.500 120.200 -0.473 0.000 2.047 324 E HA -0.243 4.107 4.350 0.000 0.000 0.191 324 E C 2.250 178.749 176.600 -0.168 0.000 0.987 324 E CA 2.008 58.233 56.400 -0.291 0.000 0.799 324 E CB -0.619 28.958 29.700 -0.205 0.000 0.752 324 E HN 0.738 nan 8.360 nan 0.000 0.449 325 E N -0.075 120.038 120.200 -0.146 0.000 2.153 325 E HA -0.197 4.153 4.350 0.000 0.000 0.194 325 E C 1.891 178.483 176.600 -0.015 0.000 0.988 325 E CA 1.351 57.713 56.400 -0.064 0.000 0.811 325 E CB -0.125 29.542 29.700 -0.056 0.000 0.746 325 E HN 0.343 nan 8.360 nan 0.000 0.466 326 M N 0.648 120.220 119.600 -0.046 0.000 2.108 326 M HA -0.185 4.295 4.480 0.000 0.000 0.261 326 M C 2.601 179.026 176.300 0.208 0.000 1.066 326 M CA 1.669 57.011 55.300 0.069 0.000 1.107 326 M CB -0.837 31.739 32.600 -0.040 0.000 1.356 326 M HN 0.168 nan 8.290 nan 0.000 0.406 327 R N -0.226 120.401 120.500 0.212 0.000 2.240 327 R HA -0.021 4.319 4.340 0.000 0.000 0.203 327 R C 1.684 178.038 176.300 0.091 0.000 1.011 327 R CA 1.118 57.357 56.100 0.231 0.000 1.007 327 R CB -0.182 30.289 30.300 0.286 0.000 0.911 327 R HN 0.165 nan 8.270 nan 0.000 0.468 328 T N 1.766 116.351 114.554 0.051 0.000 2.701 328 T HA -0.133 4.217 4.350 0.000 0.000 0.263 328 T C 1.730 176.450 174.700 0.034 0.000 1.040 328 T CA 1.940 64.057 62.100 0.027 0.000 1.147 328 T CB -0.070 68.802 68.868 0.008 0.000 0.865 328 T HN 0.537 nan 8.240 nan 0.000 0.426 329 R N 0.939 121.469 120.500 0.049 0.000 2.075 329 R HA 0.082 4.422 4.340 0.000 0.000 0.232 329 R C 2.365 178.685 176.300 0.033 0.000 1.126 329 R CA 1.269 57.396 56.100 0.045 0.000 0.963 329 R CB -0.851 29.489 30.300 0.066 0.000 0.858 329 R HN 0.300 nan 8.270 nan 0.000 0.435 330 I N 1.427 122.024 120.570 0.044 0.000 2.145 330 I HA -0.290 3.880 4.170 0.000 0.000 0.244 330 I C 1.902 178.011 176.117 -0.014 0.000 1.075 330 I CA 1.600 62.899 61.300 -0.002 0.000 1.332 330 I CB -0.266 37.712 38.000 -0.037 0.000 1.033 330 I HN 0.187 nan 8.210 nan 0.000 0.410 331 L N 0.204 121.429 121.223 0.004 0.000 2.627 331 L HA 0.058 4.398 4.340 0.000 0.000 0.233 331 L C 2.012 178.885 176.870 0.005 0.000 1.144 331 L CA 0.230 55.072 54.840 0.004 0.000 0.892 331 L CB -0.186 41.883 42.059 0.016 0.000 1.039 331 L HN 0.150 nan 8.230 nan 0.000 0.442 332 A N -1.270 121.553 122.820 0.005 0.000 2.140 332 A HA 0.134 4.454 4.320 0.000 0.000 0.209 332 A C 2.147 179.729 177.584 -0.003 0.000 1.181 332 A CA 0.201 52.241 52.037 0.004 0.000 0.824 332 A CB 0.067 19.073 19.000 0.009 0.000 0.879 332 A HN 0.233 nan 8.150 nan 0.000 0.480 333 M N -1.250 118.344 119.600 -0.009 0.000 2.357 333 M HA 0.083 4.563 4.480 0.000 0.000 0.266 333 M C 2.107 178.392 176.300 -0.024 0.000 1.095 333 M CA 0.909 56.198 55.300 -0.018 0.000 1.156 333 M CB -0.403 32.181 32.600 -0.027 0.000 1.365 333 M HN 0.402 nan 8.290 nan 0.000 0.447 334 R N 0.631 121.116 120.500 -0.025 0.000 2.249 334 R HA -0.128 4.213 4.340 0.000 0.000 0.230 334 R C 2.083 178.374 176.300 -0.015 0.000 1.121 334 R CA 1.249 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 -0.742 119.052 119.800 -0.011 0.000 2.259 335 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 335 Q C 1.470 177.460 176.000 -0.017 0.000 0.938 335 Q CA 0.690 56.489 55.803 -0.007 0.000 0.872 335 Q CB 0.368 29.106 28.738 -0.001 0.000 0.971 335 Q HN 0.197 nan 8.270 nan 0.000 0.494 336 E N 0.869 121.058 120.200 -0.018 0.000 2.204 336 E HA -0.068 4.282 4.350 0.000 0.000 0.195 336 E C 1.826 178.406 176.600 -0.033 0.000 0.990 336 E CA 0.586 56.974 56.400 -0.020 0.000 0.821 336 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 336 E HN 0.198 nan 8.360 nan 0.000 0.477 337 L N -0.460 120.737 121.223 -0.045 0.000 2.240 337 L HA -0.037 4.303 4.340 0.000 0.000 0.211 337 L C 1.870 178.651 176.870 -0.149 0.000 1.106 337 L CA 0.733 55.529 54.840 -0.073 0.000 0.793 337 L CB -0.341 41.662 42.059 -0.093 0.000 0.927 337 L HN 0.069 nan 8.230 nan 0.000 0.446 338 V N -0.899 118.948 119.914 -0.112 0.000 3.235 338 V HA -0.074 4.046 4.120 0.000 0.000 0.259 338 V C 2.352 178.379 176.094 -0.112 0.000 1.133 338 V CA 0.759 62.981 62.300 -0.130 0.000 1.128 338 V CB -0.226 31.597 31.823 -0.001 0.000 0.757 338 V HN 0.347 nan 8.190 nan 0.000 0.469 339 K N 0.918 121.272 120.400 -0.077 0.000 2.005 339 K HA -0.005 4.315 4.320 0.000 0.000 0.206 339 K C 1.843 178.403 176.600 -0.068 0.000 1.044 339 K CA 1.541 57.798 56.287 -0.049 0.000 0.942 339 K CB -0.296 32.187 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 0.000 0.000 0.273 340 V C 1.701 177.718 176.094 -0.128 0.000 1.248 340 V CA 0.762 63.018 62.300 -0.074 0.000 1.170 340 V CB -0.611 31.183 31.823 -0.047 0.000 0.899 340 V HN 0.143 nan 8.190 nan 0.000 0.457 341 L N -0.924 120.147 121.223 -0.253 0.000 2.547 341 L HA 0.228 4.568 4.340 0.000 0.000 0.218 341 L C 2.300 178.884 176.870 -0.477 0.000 1.048 341 L CA 0.605 55.137 54.840 -0.513 0.000 0.859 341 L CB 0.163 41.629 42.059 -0.988 0.000 1.128 341 L HN 0.236 nan 8.230 nan 0.000 0.483 342 S N -1.050 114.494 115.700 -0.259 0.000 2.603 342 S HA -0.066 4.404 4.470 0.000 0.000 0.229 342 S C 1.585 176.251 174.600 0.110 0.000 0.972 342 S CA 0.918 59.219 58.200 0.169 0.000 0.935 342 S CB -0.113 63.193 63.200 0.177 0.000 0.769 342 S HN 0.337 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 0.000 0.000 0.242 343 T C 1.475 176.196 174.700 0.035 0.000 1.018 343 T CA 0.242 62.357 62.100 0.024 0.000 1.131 343 T CB 0.098 68.962 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 0.000 0.000 0.195 344 E C 0.387 177.045 176.600 0.097 0.000 1.030 344 E CA 0.511 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 1.109 120.821 119.600 0.186 0.000 3.432 345 M HA 0.133 4.613 4.480 0.000 0.000 0.390 345 M C -2.232 174.265 176.300 0.328 0.000 1.811 345 M CA -0.961 54.509 55.300 0.284 0.000 0.536 345 M CB 1.961 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 0.146 177.467 177.300 0.035 0.000 1.147 346 P CA 1.476 64.656 63.100 0.133 0.000 0.790 346 P CB -0.101 31.646 31.700 0.080 0.000 0.780 347 E N -0.359 119.847 120.200 0.010 0.000 2.304 347 E HA 0.283 4.633 4.350 0.000 0.000 0.212 347 E C 0.465 176.995 176.600 -0.118 0.000 1.185 347 E CA -0.262 56.112 56.400 -0.042 0.000 1.326 347 E CB -0.230 29.461 29.700 -0.014 0.000 1.283 347 E HN 0.099 nan 8.360 nan 0.000 0.440 348 R N -0.139 120.202 120.500 -0.264 0.000 2.799 348 R HA 0.466 4.806 4.340 0.000 0.000 0.270 348 R C -1.466 174.384 176.300 -0.750 0.000 1.010 348 R CA -0.835 54.972 56.100 -0.487 0.000 0.916 348 R CB 1.156 31.092 30.300 -0.606 0.000 1.228 348 R HN -0.017 nan 8.270 nan 0.000 0.469 349 N N 1.325 119.609 118.700 -0.693 0.000 2.609 349 N HA 0.238 4.978 4.740 0.000 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 38.590 38.487 -0.650 0.000 1.130 349 N HN 0.390 nan 8.380 nan 0.000 0.510 350 F N -0.110 119.728 119.950 -0.187 0.000 2.692 350 F HA 0.182 4.709 4.527 0.000 0.000 0.303 350 F C 1.215 176.936 175.800 -0.131 0.000 1.114 350 F CA -0.313 57.623 58.000 -0.106 0.000 1.361 350 F CB 0.110 39.085 39.000 -0.042 0.000 1.063 350 F HN 0.326 nan 8.300 nan 0.000 0.550 351 D N -0.506 119.781 120.400 -0.189 0.000 2.178 351 D HA -0.193 4.448 4.640 0.000 0.000 0.201 351 D C 1.915 178.197 176.300 -0.030 0.000 0.980 351 D CA 1.418 55.336 54.000 -0.136 0.000 0.842 351 D CB -0.398 40.265 40.800 -0.229 0.000 0.948 351 D HN 0.227 nan 8.370 nan 0.000 0.472 352 Y N 0.631 120.975 120.300 0.073 0.000 2.097 352 Y HA -0.093 4.458 4.550 0.000 0.000 0.282 352 Y C 2.164 178.125 175.900 0.103 0.000 1.152 352 Y CA 0.630 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 -0.964 120.425 121.223 0.276 0.000 2.599 353 L HA 0.023 4.363 4.340 0.000 0.000 0.230 353 L C 1.889 178.825 176.870 0.110 0.000 1.141 353 L CA 0.383 55.328 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 0.028 121.316 121.223 0.108 0.000 2.071 354 L HA -0.090 4.250 4.340 0.000 0.000 0.201 354 L C 2.101 179.009 176.870 0.064 0.000 1.076 354 L CA 1.461 56.343 54.840 0.070 0.000 0.755 354 L CB -0.155 41.940 42.059 0.059 0.000 0.915 354 L HN 0.430 nan 8.230 nan 0.000 0.445 355 N N -0.844 117.903 118.700 0.079 0.000 2.106 355 N HA -0.169 4.571 4.740 0.000 0.000 0.188 355 N C 0.392 175.949 175.510 0.079 0.000 1.029 355 N CA 0.222 53.316 53.050 0.073 0.000 0.848 355 N CB -0.328 38.206 38.487 0.078 0.000 1.007 355 N HN 0.231 nan 8.380 nan 0.000 0.423 356 Q N 1.808 121.668 119.800 0.101 0.000 2.851 356 Q HA -0.103 4.237 4.340 0.000 0.000 0.319 356 Q C -0.397 175.641 176.000 0.063 0.000 1.225 356 Q CA 0.603 56.464 55.803 0.096 0.000 1.110 356 Q CB -0.054 28.750 28.738 0.109 0.000 1.128 356 Q HN 0.416 nan 8.270 nan 0.000 0.440 357 R N 0.886 121.427 120.500 0.067 0.000 2.541 357 R HA 0.725 5.065 4.340 0.000 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 0.651 30.994 30.300 0.071 0.000 1.167 357 R HN 0.679 nan 8.270 nan 0.000 0.582 358 G N -0.123 108.661 108.800 -0.027 0.000 2.498 358 G HA2 -0.213 3.747 3.960 0.000 0.000 0.651 358 G HA3 -0.213 3.747 3.960 0.000 0.000 0.651 358 G C -0.151 174.562 174.900 -0.312 0.000 1.284 358 G CA -0.088 44.939 45.100 -0.120 0.000 0.950 358 G HN 0.648 nan 8.290 nan 0.000 0.511 359 M N -0.698 118.545 119.600 -0.596 0.000 2.495 359 M HA 0.544 5.024 4.480 0.000 0.000 0.237 359 M C -0.584 175.154 176.300 -0.935 0.000 1.131 359 M CA 0.495 55.279 55.300 -0.859 0.000 1.032 359 M CB 0.031 31.857 32.600 -1.291 0.000 1.513 359 M HN 0.314 nan 8.290 nan 0.000 0.488 360 F N -0.515 119.272 119.950 -0.272 0.000 2.539 360 F HA 0.465 4.992 4.527 0.000 0.000 0.318 360 F C -0.501 175.220 175.800 -0.131 0.000 1.135 360 F CA -0.805 57.086 58.000 -0.183 0.000 0.915 360 F CB 2.022 40.901 39.000 -0.201 0.000 1.176 360 F HN -0.245 nan 8.300 nan 0.000 0.440 361 S N 2.017 117.784 115.700 0.113 0.000 2.538 361 S HA 0.493 4.964 4.470 0.000 0.000 0.288 361 S C -1.643 173.060 174.600 0.172 0.000 1.108 361 S CA -0.630 57.620 58.200 0.083 0.000 0.971 361 S CB 1.370 64.589 63.200 0.032 0.000 1.041 361 S HN 0.362 nan 8.310 nan 0.000 0.483 362 Y N 2.434 122.684 120.300 -0.082 0.000 2.308 362 Y HA 0.271 4.821 4.550 0.000 0.000 0.329 362 Y C 1.958 177.861 175.900 0.005 0.000 1.111 362 Y CA -0.811 57.242 58.100 -0.078 0.000 1.179 362 Y CB 1.104 39.438 38.460 -0.211 0.000 1.201 362 Y HN 0.843 nan 8.280 nan 0.000 0.483 363 T N -1.066 113.469 114.554 -0.031 0.000 3.044 363 T HA 0.197 4.547 4.350 0.000 0.000 0.255 363 T C 1.281 175.985 174.700 0.007 0.000 1.073 363 T CA 0.407 62.491 62.100 -0.027 0.000 1.125 363 T CB -0.272 68.533 68.868 -0.106 0.000 0.908 363 T HN 1.084 nan 8.240 nan 0.000 0.480 364 G N 1.727 110.501 108.800 -0.044 0.000 2.256 364 G HA2 -0.152 3.808 3.960 0.000 0.000 0.272 364 G HA3 -0.152 3.808 3.960 0.000 0.000 0.272 364 G C -0.287 174.601 174.900 -0.020 0.000 1.076 364 G CA 0.150 45.254 45.100 0.007 0.000 0.882 364 G HN 0.696 nan 8.290 nan 0.000 0.497 365 L N 0.159 121.344 121.223 -0.064 0.000 2.354 365 L HA 0.735 5.075 4.340 0.000 0.000 0.269 365 L C 0.992 177.834 176.870 -0.048 0.000 1.005 365 L CA -0.808 54.010 54.840 -0.037 0.000 0.819 365 L CB 2.017 44.060 42.059 -0.027 0.000 1.311 365 L HN 0.347 nan 8.230 nan 0.000 0.423 366 S N 0.562 116.249 115.700 -0.021 0.000 2.579 366 S HA 0.275 4.746 4.470 0.000 0.000 0.275 366 S C 1.243 175.832 174.600 -0.017 0.000 1.345 366 S CA -0.115 58.074 58.200 -0.018 0.000 1.031 366 S CB 1.537 64.735 63.200 -0.004 0.000 0.892 366 S HN 0.776 nan 8.310 nan 0.000 0.529 367 A N 2.436 125.246 122.820 -0.016 0.000 2.042 367 A HA -0.024 4.297 4.320 0.000 0.000 0.222 367 A C 2.314 179.900 177.584 0.004 0.000 1.167 367 A CA 2.009 54.041 52.037 -0.009 0.000 0.649 367 A CB -1.574 17.424 19.000 -0.003 0.000 0.809 367 A HN 1.316 nan 8.150 nan 0.000 0.457 368 A N -0.484 122.340 122.820 0.007 0.000 1.841 368 A HA -0.206 4.114 4.320 0.000 0.000 0.214 368 A C 2.092 179.689 177.584 0.023 0.000 1.195 368 A CA 1.518 53.565 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 -0.149 119.663 119.800 0.020 0.000 2.096 369 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 369 Q C 2.186 178.205 176.000 0.031 0.000 0.993 369 Q CA 2.012 57.832 55.803 0.029 0.000 0.862 369 Q CB -0.812 27.938 28.738 0.021 0.000 0.915 369 Q HN 0.501 nan 8.270 nan 0.000 0.416 370 V N 2.112 122.036 119.914 0.016 0.000 2.233 370 V HA -0.271 3.849 4.120 0.000 0.000 0.247 370 V C 1.963 178.069 176.094 0.020 0.000 1.050 370 V CA 2.164 64.473 62.300 0.015 0.000 1.010 370 V CB -0.718 31.109 31.823 0.007 0.000 0.637 370 V HN 0.336 nan 8.190 nan 0.000 0.444 371 D N -0.318 120.097 120.400 0.024 0.000 2.172 371 D HA -0.255 4.386 4.640 0.000 0.000 0.196 371 D C 2.299 178.617 176.300 0.029 0.000 0.999 371 D CA 1.852 55.867 54.000 0.025 0.000 0.856 371 D CB -0.203 40.613 40.800 0.027 0.000 0.934 371 D HN 0.426 nan 8.370 nan 0.000 0.453 372 R N 0.714 121.247 120.500 0.055 0.000 2.083 372 R HA -0.165 4.176 4.340 0.000 0.000 0.237 372 R C 2.436 178.837 176.300 0.169 0.000 1.137 372 R CA 1.107 57.265 56.100 0.098 0.000 0.951 372 R CB -0.291 30.091 30.300 0.136 0.000 0.851 372 R HN 0.124 nan 8.270 nan 0.000 0.434 373 L N 0.819 122.145 121.223 0.172 0.000 2.109 373 L HA -0.041 4.299 4.340 0.000 0.000 0.207 373 L C 2.533 179.401 176.870 -0.004 0.000 1.086 373 L CA 1.473 56.450 54.840 0.229 0.000 0.760 373 L CB -0.418 41.663 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 0.000 0.000 0.202 374 R C 1.363 177.515 176.300 -0.247 0.000 1.047 374 R CA 1.320 57.189 56.100 -0.384 0.000 1.034 374 R CB -0.265 29.929 30.300 -0.176 0.000 0.875 374 R HN 0.431 nan 8.270 nan 0.000 0.473 375 E N -0.736 119.402 120.200 -0.103 0.000 2.717 375 E HA 0.062 4.412 4.350 0.000 0.000 0.204 375 E C 1.078 177.630 176.600 -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 0.463 120.609 120.200 -0.090 0.000 2.004 376 E HA -0.102 4.248 4.350 0.000 0.000 0.192 376 E C 1.745 178.148 176.600 -0.329 0.000 0.987 376 E CA 1.221 57.454 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 0.236 4.763 4.527 0.000 0.000 0.296 377 F C 1.528 177.260 175.800 -0.113 0.000 1.091 377 F CA 0.738 58.673 58.000 -0.109 0.000 1.399 377 F CB 0.040 38.964 39.000 -0.127 0.000 1.067 377 F HN 0.193 nan 8.300 nan 0.000 0.520 378 G N 0.831 109.648 108.800 0.029 0.000 2.309 378 G HA2 -0.061 3.899 3.960 0.000 0.000 0.183 378 G HA3 -0.061 3.899 3.960 0.000 0.000 0.183 378 G C -0.682 174.113 174.900 -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 -0.106 119.654 119.914 -0.256 0.000 2.350 379 V HA 0.649 4.769 4.120 0.000 0.000 0.285 379 V C -0.250 175.712 176.094 -0.220 0.000 1.014 379 V CA -1.509 60.728 62.300 -0.104 0.000 0.831 379 V CB 0.399 32.245 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 0.000 0.000 0.337 380 Y C -0.097 175.855 175.900 0.087 0.000 1.008 380 Y CA -0.982 57.195 58.100 0.129 0.000 1.129 380 Y CB 1.324 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 2.145 123.475 121.223 0.177 0.000 2.600 381 L HA 0.544 4.884 4.340 0.000 0.000 0.257 381 L C -0.391 176.525 176.870 0.077 0.000 1.048 381 L CA -1.078 53.828 54.840 0.110 0.000 0.869 381 L CB 1.198 43.290 42.059 0.054 0.000 1.482 381 L HN 0.516 nan 8.230 nan 0.000 0.408 382 I N 1.071 121.671 120.570 0.052 0.000 3.205 382 I HA -0.018 4.152 4.170 0.000 0.000 0.287 382 I C 1.185 177.297 176.117 -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 4.293 127.109 122.820 -0.007 0.000 2.346 383 A HA 0.162 4.482 4.320 0.000 0.000 0.242 383 A C 1.195 178.747 177.584 -0.053 0.000 1.323 383 A CA 0.457 52.484 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 -2.912 112.716 115.700 -0.120 0.000 2.648 384 S HA 0.426 4.897 4.470 0.000 0.000 0.270 384 S C 1.239 175.551 174.600 -0.481 0.000 1.082 384 S CA 0.624 58.692 58.200 -0.220 0.000 1.116 384 S CB 0.864 63.981 63.200 -0.137 0.000 1.040 384 S HN 1.239 nan 8.310 nan 0.000 0.572 385 G N 2.132 110.656 108.800 -0.461 0.000 3.709 385 G HA2 -0.113 3.848 3.960 0.000 0.000 0.196 385 G HA3 -0.113 3.848 3.960 0.000 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 0.000 0.000 0.264 386 R C 0.153 176.513 176.300 0.099 0.000 0.987 386 R CA 1.360 57.551 56.100 0.152 0.000 1.114 386 R CB 0.013 30.509 30.300 0.327 0.000 0.976 386 R HN 0.990 nan 8.270 nan 0.000 0.437 387 M N 2.723 122.436 119.600 0.189 0.000 2.822 387 M HA 0.121 4.602 4.480 0.000 0.000 0.275 387 M C -1.954 174.440 176.300 0.158 0.000 1.084 387 M CA -0.805 54.585 55.300 0.150 0.000 0.814 387 M CB 0.866 33.491 32.600 0.042 0.000 1.693 387 M HN 0.692 nan 8.290 nan 0.000 0.531 388 C N 3.491 122.835 119.300 0.073 0.000 2.459 388 C HA 0.435 4.895 4.460 0.000 0.000 0.358 388 C C 1.777 176.676 174.990 -0.153 0.000 1.162 388 C CA -0.129 58.807 59.018 -0.135 0.000 1.559 388 C CB -1.370 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 5.379 125.162 119.914 -0.219 0.000 2.688 389 V HA -0.184 3.936 4.120 0.000 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 0.488 123.175 122.820 -0.221 0.000 2.095 390 A HA 0.279 4.599 4.320 0.000 0.000 0.212 390 A C 2.172 179.675 177.584 -0.135 0.000 1.162 390 A CA 0.810 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 0.002 108.778 108.800 -0.038 0.000 2.843 391 G HA2 0.236 4.196 3.960 0.000 0.000 0.205 391 G HA3 0.236 4.196 3.960 0.000 0.000 0.205 391 G C 0.578 175.459 174.900 -0.033 0.000 1.160 391 G CA 0.184 45.333 45.100 0.082 0.000 0.819 391 G HN 0.415 nan 8.290 nan 0.000 0.516 392 L N -1.203 119.989 121.223 -0.051 0.000 2.635 392 L HA 0.645 4.985 4.340 0.000 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 43.177 42.059 -0.027 0.000 1.544 392 L HN 0.164 nan 8.230 nan 0.000 0.511 393 N N -2.546 116.134 118.700 -0.034 0.000 4.454 393 N HA -0.026 4.714 4.740 0.000 0.000 0.201 393 N C 0.005 175.506 175.510 -0.015 0.000 1.131 393 N CA 0.222 53.254 53.050 -0.031 0.000 0.964 393 N CB 0.409 38.870 38.487 -0.043 0.000 1.579 393 N HN 0.556 nan 8.380 nan 0.000 0.573 394 T N -0.134 114.414 114.554 -0.011 0.000 3.003 394 T HA -0.073 4.277 4.350 0.000 0.000 0.270 394 T C 1.556 176.253 174.700 -0.006 0.000 1.153 394 T CA 1.387 63.483 62.100 -0.006 0.000 1.089 394 T CB -0.413 68.453 68.868 -0.004 0.000 0.838 394 T HN 0.624 nan 8.240 nan 0.000 0.562 395 A N 2.526 125.341 122.820 -0.008 0.000 1.898 395 A HA -0.028 4.293 4.320 0.000 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 0.046 118.746 118.700 0.001 0.000 2.288 396 N HA 0.016 4.756 4.740 0.000 0.000 0.199 396 N C 1.581 177.101 175.510 0.016 0.000 1.043 396 N CA 1.293 54.351 53.050 0.014 0.000 0.947 396 N CB -0.763 37.740 38.487 0.027 0.000 1.140 396 N HN 0.115 nan 8.380 nan 0.000 0.490 397 V N 1.883 121.815 119.914 0.030 0.000 2.378 397 V HA -0.445 3.675 4.120 0.000 0.000 0.169 397 V C 2.404 178.515 176.094 0.029 0.000 0.985 397 V CA 2.814 65.139 62.300 0.041 0.000 1.533 397 V CB -1.699 30.134 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 4.123 4.340 0.000 0.000 0.204 398 Q C 2.392 178.356 176.000 -0.060 0.000 0.986 398 Q CA 2.162 57.949 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 0.903 121.374 120.500 -0.048 0.000 2.159 399 R HA -0.155 4.186 4.340 0.000 0.000 0.237 399 R C 1.729 177.944 176.300 -0.142 0.000 1.131 399 R CA 1.626 57.688 56.100 -0.063 0.000 0.982 399 R CB -0.109 30.175 30.300 -0.026 0.000 0.868 399 R HN 0.277 nan 8.270 nan 0.000 0.453 400 V N -0.009 119.814 119.914 -0.152 0.000 2.379 400 V HA 0.026 4.146 4.120 0.000 0.000 0.243 400 V C 2.662 178.227 176.094 -0.882 0.000 1.035 400 V CA 1.187 63.279 62.300 -0.345 0.000 1.035 400 V CB -1.286 30.608 31.823 0.117 0.000 0.673 400 V HN 0.395 nan 8.190 nan 0.000 0.457 401 A N 1.267 123.912 122.820 -0.292 0.000 1.909 401 A HA -0.363 3.957 4.320 0.000 0.000 0.221 401 A C 2.246 179.573 177.584 -0.428 0.000 1.223 401 A CA 2.953 54.903 52.037 -0.144 0.000 0.658 401 A CB -0.721 18.256 19.000 -0.039 0.000 0.831 401 A HN 0.648 nan 8.150 nan 0.000 0.462 402 K N -0.490 119.679 120.400 -0.384 0.000 2.366 402 K HA 0.209 4.530 4.320 0.000 0.000 0.198 402 K C 2.147 178.456 176.600 -0.486 0.000 1.044 402 K CA 0.625 56.728 56.287 -0.306 0.000 0.973 402 K CB -0.236 32.170 32.500 -0.156 0.000 0.767 402 K HN 0.488 nan 8.250 nan 0.000 0.475 403 A N 1.533 123.821 122.820 -0.886 0.000 1.858 403 A HA -0.145 4.175 4.320 0.000 0.000 0.216 403 A C 1.903 178.829 177.584 -1.096 0.000 1.190 403 A CA 1.355 52.643 52.037 -1.249 0.000 0.617 403 A CB -0.653 17.584 19.000 -1.271 0.000 0.827 403 A HN 0.292 nan 8.150 nan 0.000 0.443 404 F N -0.166 119.560 119.950 -0.374 0.000 2.187 404 F HA 0.258 4.785 4.527 0.000 0.000 0.295 404 F C 2.602 178.316 175.800 -0.144 0.000 1.091 404 F CA 0.342 58.195 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 0.594 123.426 122.820 0.020 0.000 2.131 405 A HA 0.023 4.343 4.320 0.000 0.000 0.220 405 A C 2.313 179.898 177.584 0.002 0.000 1.158 405 A CA 1.627 53.691 52.037 0.045 0.000 0.665 405 A CB -1.125 17.876 19.000 0.001 0.000 0.795 405 A HN 0.419 nan 8.150 nan 0.000 0.460 406 A N -0.603 122.165 122.820 -0.087 0.000 1.878 406 A HA 0.172 4.492 4.320 0.000 0.000 0.213 406 A C 2.155 179.746 177.584 0.013 0.000 1.192 406 A CA 1.267 53.283 52.037 -0.035 0.000 0.619 406 A CB -0.800 18.170 19.000 -0.050 0.000 0.837 406 A HN 0.419 nan 8.150 nan 0.000 0.446 407 V N 1.309 121.203 119.914 -0.032 0.000 2.233 407 V HA -0.224 3.896 4.120 0.000 0.000 0.247 407 V C 1.819 177.943 176.094 0.049 0.000 1.050 407 V CA 1.938 64.255 62.300 0.027 0.000 1.010 407 V CB -1.489 30.339 31.823 0.009 0.000 0.637 407 V HN 0.709 nan 8.190 nan 0.000 0.444 408 M N 0.000 119.636 119.600 0.060 0.000 2.572 408 M HA 0.000 4.480 4.480 0.000 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