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 1yaa_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATLFNNIEL LPPDALFGIK QRYGQDQRAT KVDLGIGAYR DDNGKPWVLP DATA SEQUENCE SVKAAEKLIH NDSSYNHEYL GITGLPSLTS NAAKIIFGTQ SDALQEDRVI DATA SEQUENCE SVQSLSGTGA LHISAKFFSK FFXXXXXPDK LVYLSKPTWA NHMAIFENQG DATA SEQUENCE LKTATXYPYW ANETKSLDLN GFLNAIQKAP EGSIFVLHSC AHNPTGLDPT DATA SEQUENCE SEQWVQIVDA IASKNHIALF DTAYQGFATG DLDKDAYAVR EKLSTVSPVF DATA SEQUENCE VCQSFAKNAG MYGERVGALT KQAQNKTIKP AVTSQLAKII RSEVSNPPAY DATA SEQUENCE GAKIVAKLLE TPELTEQWHK DMVTMSSRIT KMRHALRDHL VKLGTPGNWD DATA SEQUENCE HIVNQCGMFS FTGLTPQMVK RLEETHAVYL VASGRASIAG LNQGNVEYVA DATA SEQUENCE KAIDEVVRFY A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.513 174.600 -0.144 0.000 1.055 2 S CA 0.000 58.137 58.200 -0.106 0.000 1.107 2 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 3 A N 1.696 124.451 122.820 -0.109 0.000 2.067 3 A HA 0.133 4.454 4.320 0.001 0.000 0.217 3 A C 1.752 179.263 177.584 -0.122 0.000 1.156 3 A CA 1.631 53.602 52.037 -0.111 0.000 0.683 3 A CB -0.573 18.386 19.000 -0.067 0.000 0.808 3 A HN 0.574 nan 8.150 nan 0.000 0.455 4 T N -2.735 111.756 114.554 -0.106 0.000 3.243 4 T HA 0.419 4.770 4.350 0.001 0.000 0.264 4 T C 1.193 175.839 174.700 -0.091 0.000 1.000 4 T CA -0.189 61.864 62.100 -0.078 0.000 0.901 4 T CB -0.317 68.528 68.868 -0.038 0.000 1.083 4 T HN 0.226 nan 8.240 nan 0.000 0.559 5 L N -0.361 120.738 121.223 -0.208 0.000 2.083 5 L HA 0.070 4.411 4.340 0.001 0.000 0.209 5 L C 1.364 178.241 176.870 0.011 0.000 1.083 5 L CA 1.280 55.995 54.840 -0.209 0.000 0.752 5 L CB -0.391 41.393 42.059 -0.458 0.000 0.899 5 L HN 0.350 nan 8.230 nan 0.000 0.433 6 F N -0.807 119.140 119.950 -0.006 0.000 2.660 6 F HA 0.110 4.637 4.527 0.001 0.000 0.302 6 F C 1.343 177.139 175.800 -0.006 0.000 1.103 6 F CA -0.508 57.488 58.000 -0.007 0.000 1.340 6 F CB -1.088 37.908 39.000 -0.007 0.000 1.048 6 F HN 0.060 nan 8.300 nan 0.000 0.551 7 N N 0.552 119.336 118.700 0.141 0.000 2.515 7 N HA -0.074 4.667 4.740 0.001 0.000 0.191 7 N C 0.664 176.212 175.510 0.063 0.000 1.182 7 N CA 0.412 53.510 53.050 0.081 0.000 0.879 7 N CB -0.543 37.968 38.487 0.040 0.000 0.984 7 N HN 0.551 nan 8.380 nan 0.000 0.453 8 N N -1.198 117.549 118.700 0.078 0.000 2.116 8 N HA 0.145 4.886 4.740 0.001 0.000 0.230 8 N C -0.749 174.788 175.510 0.044 0.000 1.326 8 N CA -0.269 52.811 53.050 0.050 0.000 0.867 8 N CB 0.421 38.934 38.487 0.042 0.000 1.174 8 N HN -0.040 nan 8.380 nan 0.000 0.506 9 I N 2.254 122.856 120.570 0.054 0.000 2.452 9 I HA 0.093 4.264 4.170 0.001 0.000 0.287 9 I C 0.035 176.148 176.117 -0.007 0.000 1.079 9 I CA -0.549 60.758 61.300 0.013 0.000 1.387 9 I CB 0.558 38.543 38.000 -0.026 0.000 1.404 9 I HN 0.187 nan 8.210 nan 0.000 0.522 10 E N 5.314 125.506 120.200 -0.015 0.000 2.438 10 E HA 0.144 4.495 4.350 0.001 0.000 0.261 10 E C -0.543 176.041 176.600 -0.028 0.000 1.103 10 E CA -0.427 55.963 56.400 -0.017 0.000 0.959 10 E CB 0.411 30.100 29.700 -0.018 0.000 0.958 10 E HN 0.331 nan 8.360 nan 0.000 0.447 11 L N 2.200 123.410 121.223 -0.022 0.000 2.272 11 L HA 0.345 4.685 4.340 0.001 0.000 0.289 11 L C -1.541 175.314 176.870 -0.025 0.000 1.032 11 L CA -0.566 54.259 54.840 -0.024 0.000 0.810 11 L CB 0.541 42.590 42.059 -0.015 0.000 1.205 11 L HN 0.370 nan 8.230 nan 0.000 0.422 12 L N 7.136 128.339 121.223 -0.032 0.000 2.325 12 L HA 0.641 4.981 4.340 0.001 0.000 0.279 12 L C -1.747 175.107 176.870 -0.026 0.000 1.054 12 L CA -1.308 53.513 54.840 -0.032 0.000 0.804 12 L CB 0.524 42.556 42.059 -0.044 0.000 1.200 12 L HN 0.613 nan 8.230 nan 0.000 0.436 13 P HA 0.321 nan 4.420 nan 0.000 0.275 13 P C -2.484 174.810 177.300 -0.011 0.000 1.228 13 P CA -0.995 62.099 63.100 -0.011 0.000 0.786 13 P CB -0.208 31.486 31.700 -0.009 0.000 0.927 14 P HA 0.069 nan 4.420 nan 0.000 0.271 14 P C -0.371 176.941 177.300 0.019 0.000 1.238 14 P CA 0.046 63.155 63.100 0.015 0.000 0.794 14 P CB 0.110 31.832 31.700 0.036 0.000 0.959 15 D N -0.454 119.968 120.400 0.036 0.000 2.455 15 D HA 0.182 4.823 4.640 0.001 0.000 0.241 15 D C 1.071 177.422 176.300 0.084 0.000 1.138 15 D CA 0.227 54.258 54.000 0.051 0.000 0.877 15 D CB 0.596 41.452 40.800 0.093 0.000 1.187 15 D HN 0.326 nan 8.370 nan 0.000 0.451 16 A N 4.035 126.886 122.820 0.052 0.000 2.076 16 A HA -0.120 4.201 4.320 0.001 0.000 0.220 16 A C 1.557 179.190 177.584 0.081 0.000 1.160 16 A CA 1.032 53.098 52.037 0.050 0.000 0.653 16 A CB -0.266 18.743 19.000 0.014 0.000 0.801 16 A HN 0.601 nan 8.150 nan 0.000 0.455 17 L N -3.134 118.173 121.223 0.139 0.000 2.453 17 L HA 0.237 4.578 4.340 0.001 0.000 0.190 17 L C 1.961 178.899 176.870 0.114 0.000 1.093 17 L CA 0.967 55.886 54.840 0.132 0.000 0.834 17 L CB -1.908 40.263 42.059 0.187 0.000 1.090 17 L HN 0.341 nan 8.230 nan 0.000 0.489 18 F N 1.273 121.252 119.950 0.050 0.000 2.546 18 F HA 0.009 4.537 4.527 0.002 0.000 0.298 18 F C 2.331 178.156 175.800 0.041 0.000 1.120 18 F CA 0.939 58.967 58.000 0.047 0.000 1.456 18 F CB -0.923 38.102 39.000 0.042 0.000 1.088 18 F HN 0.105 nan 8.300 nan 0.000 0.572 19 G N 0.097 109.013 108.800 0.193 0.000 2.408 19 G HA2 -0.126 3.835 3.960 0.001 0.000 0.215 19 G HA3 -0.126 3.835 3.960 0.001 0.000 0.215 19 G C 1.763 176.732 174.900 0.115 0.000 1.156 19 G CA 0.469 45.648 45.100 0.131 0.000 0.793 19 G HN 0.354 nan 8.290 nan 0.000 0.535 20 I N 0.471 121.104 120.570 0.105 0.000 2.286 20 I HA -0.132 4.039 4.170 0.001 0.000 0.248 20 I C 2.621 178.773 176.117 0.058 0.000 1.115 20 I CA 1.291 62.664 61.300 0.122 0.000 1.392 20 I CB -0.139 37.921 38.000 0.099 0.000 1.065 20 I HN 0.125 nan 8.210 nan 0.000 0.418 21 K N 0.906 121.316 120.400 0.016 0.000 2.097 21 K HA -0.225 4.096 4.320 0.001 0.000 0.206 21 K C 2.149 178.785 176.600 0.060 0.000 1.049 21 K CA 1.485 57.779 56.287 0.011 0.000 0.933 21 K CB 0.042 32.511 32.500 -0.053 0.000 0.717 21 K HN 0.376 nan 8.250 nan 0.000 0.442 22 Q N -0.110 119.731 119.800 0.067 0.000 1.994 22 Q HA -0.096 4.245 4.340 0.001 0.000 0.198 22 Q C 2.178 178.199 176.000 0.034 0.000 0.976 22 Q CA 1.399 57.235 55.803 0.054 0.000 0.828 22 Q CB -0.073 28.707 28.738 0.070 0.000 0.894 22 Q HN 0.253 nan 8.270 nan 0.000 0.432 23 R N -0.280 120.263 120.500 0.072 0.000 2.127 23 R HA -0.191 4.150 4.340 0.001 0.000 0.238 23 R C 2.149 178.463 176.300 0.024 0.000 1.134 23 R CA 1.462 57.628 56.100 0.110 0.000 0.975 23 R CB -0.349 30.087 30.300 0.227 0.000 0.865 23 R HN 0.337 nan 8.270 nan 0.000 0.447 24 Y N 0.757 120.850 120.300 -0.344 0.000 2.220 24 Y HA 0.025 4.576 4.550 0.001 0.000 0.291 24 Y C 2.280 177.969 175.900 -0.352 0.000 1.129 24 Y CA 1.336 58.961 58.100 -0.793 0.000 1.161 24 Y CB -0.577 37.351 38.460 -0.886 0.000 0.997 24 Y HN -0.021 nan 8.280 nan 0.000 0.522 25 G N -0.194 108.437 108.800 -0.281 0.000 2.422 25 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 25 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 25 G C 1.190 175.960 174.900 -0.217 0.000 1.140 25 G CA 0.510 45.442 45.100 -0.279 0.000 0.775 25 G HN 0.390 nan 8.290 nan 0.000 0.545 26 Q N 0.744 120.465 119.800 -0.132 0.000 2.253 26 Q HA 0.091 4.431 4.340 0.001 0.000 0.210 26 Q C -0.565 175.392 176.000 -0.072 0.000 0.907 26 Q CA 0.096 55.853 55.803 -0.076 0.000 0.948 26 Q CB 0.415 29.140 28.738 -0.021 0.000 1.033 26 Q HN 0.372 nan 8.270 nan 0.000 0.471 27 D N 0.314 120.627 120.400 -0.143 0.000 2.233 27 D HA 0.094 4.734 4.640 0.001 0.000 0.240 27 D C 0.462 176.692 176.300 -0.117 0.000 1.074 27 D CA -0.212 53.736 54.000 -0.087 0.000 0.838 27 D CB 1.220 41.989 40.800 -0.053 0.000 1.124 27 D HN -0.111 nan 8.370 nan 0.000 0.475 28 Q N 2.294 122.060 119.800 -0.057 0.000 2.354 28 Q HA 0.093 4.434 4.340 0.001 0.000 0.203 28 Q C 0.135 176.106 176.000 -0.048 0.000 0.933 28 Q CA 0.195 55.964 55.803 -0.057 0.000 0.901 28 Q CB 0.377 29.094 28.738 -0.034 0.000 1.007 28 Q HN 0.373 nan 8.270 nan 0.000 0.495 29 R N -0.137 120.349 120.500 -0.023 0.000 2.504 29 R HA -0.021 4.319 4.340 0.001 0.000 0.291 29 R C 0.780 177.061 176.300 -0.032 0.000 0.974 29 R CA 0.156 56.250 56.100 -0.009 0.000 1.077 29 R CB 0.477 30.797 30.300 0.034 0.000 0.926 29 R HN 0.164 nan 8.270 nan 0.000 0.407 30 A N 2.538 125.336 122.820 -0.038 0.000 2.119 30 A HA -0.064 4.257 4.320 0.001 0.000 0.216 30 A C 1.396 178.938 177.584 -0.071 0.000 1.152 30 A CA 1.020 53.025 52.037 -0.053 0.000 0.708 30 A CB 0.294 19.265 19.000 -0.048 0.000 0.805 30 A HN 0.619 nan 8.150 nan 0.000 0.460 31 T N 1.210 115.716 114.554 -0.079 0.000 3.243 31 T HA 0.329 4.680 4.350 0.001 0.000 0.245 31 T C -0.149 174.487 174.700 -0.107 0.000 1.263 31 T CA -0.612 61.378 62.100 -0.183 0.000 1.228 31 T CB -0.947 67.768 68.868 -0.256 0.000 1.097 31 T HN 0.573 nan 8.240 nan 0.000 0.628 32 K N 0.769 121.177 120.400 0.013 0.000 2.270 32 K HA 0.759 5.080 4.320 0.001 0.000 0.255 32 K C -1.247 175.500 176.600 0.245 0.000 0.936 32 K CA -0.947 55.463 56.287 0.205 0.000 0.809 32 K CB 2.096 34.759 32.500 0.272 0.000 1.131 32 K HN 0.025 nan 8.250 nan 0.000 0.427 33 V N 1.801 121.889 119.914 0.292 0.000 2.555 33 V HA 0.208 4.329 4.120 0.001 0.000 0.302 33 V C -1.134 175.003 176.094 0.071 0.000 1.038 33 V CA -0.673 61.727 62.300 0.166 0.000 0.887 33 V CB 1.681 33.594 31.823 0.151 0.000 0.991 33 V HN 0.911 nan 8.190 nan 0.000 0.434 34 D N 3.750 124.025 120.400 -0.209 0.000 2.441 34 D HA 0.489 5.129 4.640 0.001 0.000 0.231 34 D C -0.036 176.121 176.300 -0.238 0.000 1.073 34 D CA -0.172 53.519 54.000 -0.515 0.000 0.850 34 D CB 1.002 41.051 40.800 -1.252 0.000 1.062 34 D HN 0.444 nan 8.370 nan 0.000 0.524 35 L N 3.300 124.461 121.223 -0.102 0.000 3.154 35 L HA 0.445 4.786 4.340 0.001 0.000 0.266 35 L C 1.425 178.304 176.870 0.016 0.000 1.300 35 L CA -0.559 54.267 54.840 -0.023 0.000 1.028 35 L CB 0.881 42.954 42.059 0.023 0.000 1.412 35 L HN 0.466 nan 8.230 nan 0.000 0.564 36 G N 0.603 109.376 108.800 -0.044 0.000 2.672 36 G HA2 0.219 4.180 3.960 0.001 0.000 0.200 36 G HA3 0.219 4.180 3.960 0.001 0.000 0.200 36 G C 0.574 175.490 174.900 0.027 0.000 1.819 36 G CA -0.402 44.692 45.100 -0.011 0.000 0.902 36 G HN 0.078 nan 8.290 nan 0.000 0.512 37 I N 2.179 122.721 120.570 -0.047 0.000 2.752 37 I HA 0.131 4.301 4.170 0.001 0.000 0.287 37 I C 1.398 177.577 176.117 0.104 0.000 1.188 37 I CA 0.151 61.438 61.300 -0.021 0.000 1.427 37 I CB 0.989 38.852 38.000 -0.228 0.000 1.365 37 I HN 0.273 nan 8.210 nan 0.000 0.585 38 G N 6.027 115.018 108.800 0.318 0.000 3.197 38 G HA2 0.417 4.378 3.960 0.001 0.000 0.257 38 G HA3 0.417 4.378 3.960 0.001 0.000 0.257 38 G C 0.110 175.077 174.900 0.111 0.000 0.835 38 G CA -0.225 45.035 45.100 0.266 0.000 2.001 38 G HN 0.728 nan 8.290 nan 0.000 0.625 39 A N 1.363 124.182 122.820 -0.002 0.000 2.288 39 A HA 0.581 4.902 4.320 0.001 0.000 0.320 39 A C -0.580 177.008 177.584 0.006 0.000 1.217 39 A CA -0.861 51.111 52.037 -0.108 0.000 0.840 39 A CB 0.809 19.562 19.000 -0.412 0.000 1.179 39 A HN 0.517 nan 8.150 nan 0.000 0.504 40 Y N 3.071 123.440 120.300 0.116 0.000 2.702 40 Y HA 0.283 4.833 4.550 0.001 0.000 0.336 40 Y C 0.348 176.317 175.900 0.116 0.000 1.235 40 Y CA 0.998 59.192 58.100 0.158 0.000 1.492 40 Y CB 0.421 39.099 38.460 0.364 0.000 1.308 40 Y HN 0.614 nan 8.280 nan 0.000 0.589 41 R N 4.400 124.427 120.500 -0.788 0.000 2.673 41 R HA 0.213 4.553 4.340 0.001 0.000 0.281 41 R C -0.672 175.108 176.300 -0.867 0.000 0.991 41 R CA -0.859 54.919 56.100 -0.536 0.000 0.896 41 R CB 1.336 31.463 30.300 -0.288 0.000 1.201 41 R HN 0.861 nan 8.270 nan 0.000 0.457 42 D N -0.286 119.860 120.400 -0.424 0.000 2.425 42 D HA -0.034 4.607 4.640 0.001 0.000 0.274 42 D C 0.621 176.782 176.300 -0.231 0.000 1.242 42 D CA -0.309 53.474 54.000 -0.362 0.000 1.060 42 D CB 0.248 40.927 40.800 -0.201 0.000 1.112 42 D HN 0.466 nan 8.370 nan 0.000 0.561 43 D N -1.835 118.474 120.400 -0.152 0.000 2.264 43 D HA -0.123 4.518 4.640 0.001 0.000 0.208 43 D C 0.812 177.078 176.300 -0.057 0.000 0.966 43 D CA 0.848 54.794 54.000 -0.090 0.000 0.864 43 D CB -0.074 40.690 40.800 -0.059 0.000 0.933 43 D HN 0.270 nan 8.370 nan 0.000 0.499 44 N N -0.588 118.088 118.700 -0.039 0.000 2.336 44 N HA 0.104 4.845 4.740 0.001 0.000 0.189 44 N C 1.124 176.620 175.510 -0.023 0.000 1.113 44 N CA 0.756 53.797 53.050 -0.016 0.000 0.858 44 N CB 1.013 39.507 38.487 0.013 0.000 0.970 44 N HN 0.284 nan 8.380 nan 0.000 0.471 45 G N 1.364 110.131 108.800 -0.054 0.000 2.143 45 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 45 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 45 G C -0.059 174.821 174.900 -0.034 0.000 0.991 45 G CA 0.256 45.320 45.100 -0.059 0.000 0.689 45 G HN 0.321 nan 8.290 nan 0.000 0.522 46 K N 0.192 120.589 120.400 -0.006 0.000 2.166 46 K HA 0.554 4.874 4.320 0.001 0.000 0.245 46 K C -2.594 174.055 176.600 0.081 0.000 0.967 46 K CA -2.347 53.963 56.287 0.040 0.000 0.863 46 K CB 1.497 34.039 32.500 0.070 0.000 1.107 46 K HN -0.071 nan 8.250 nan 0.000 0.436 47 P HA -0.090 nan 4.420 nan 0.000 0.267 47 P C -1.389 176.098 177.300 0.311 0.000 1.200 47 P CA 0.119 63.314 63.100 0.159 0.000 0.772 47 P CB 0.316 32.079 31.700 0.106 0.000 0.855 48 W N 4.646 126.066 121.300 0.199 0.000 2.466 48 W HA 0.374 5.034 4.660 0.001 0.000 0.303 48 W C -1.429 175.238 176.519 0.247 0.000 0.999 48 W CA -0.555 56.937 57.345 0.245 0.000 1.437 48 W CB 0.769 30.462 29.460 0.388 0.000 1.274 48 W HN 0.000 nan 8.180 nan 0.000 0.417 49 V N 7.337 127.182 119.914 -0.116 0.000 2.446 49 V HA -0.022 4.099 4.120 0.001 0.000 0.276 49 V C 0.673 176.415 176.094 -0.587 0.000 1.030 49 V CA -0.364 61.819 62.300 -0.195 0.000 1.033 49 V CB -0.085 31.671 31.823 -0.112 0.000 0.993 49 V HN 0.266 nan 8.190 nan 0.000 0.477 50 L N 8.920 129.855 121.223 -0.479 0.000 2.578 50 L HA 0.058 4.399 4.340 0.001 0.000 0.279 50 L C -1.120 175.493 176.870 -0.427 0.000 1.227 50 L CA -0.283 54.197 54.840 -0.601 0.000 0.900 50 L CB -0.098 41.868 42.059 -0.155 0.000 1.144 50 L HN 0.439 nan 8.230 nan 0.000 0.496 51 P HA -0.196 nan 4.420 nan 0.000 0.216 51 P C 1.475 178.707 177.300 -0.113 0.000 1.150 51 P CA 1.591 64.570 63.100 -0.201 0.000 0.843 51 P CB 0.172 31.818 31.700 -0.090 0.000 0.787 52 S N -1.603 114.052 115.700 -0.074 0.000 2.387 52 S HA -0.092 4.379 4.470 0.001 0.000 0.226 52 S C 1.999 176.540 174.600 -0.099 0.000 1.026 52 S CA 1.125 59.298 58.200 -0.045 0.000 0.972 52 S CB -1.631 61.592 63.200 0.037 0.000 0.814 52 S HN -0.046 nan 8.310 nan 0.000 0.477 53 V N 2.335 122.176 119.914 -0.122 0.000 2.427 53 V HA -0.131 3.990 4.120 0.001 0.000 0.248 53 V C 2.693 178.710 176.094 -0.129 0.000 1.051 53 V CA 1.878 64.089 62.300 -0.148 0.000 1.048 53 V CB -0.678 31.066 31.823 -0.133 0.000 0.666 53 V HN 0.498 nan 8.190 nan 0.000 0.456 54 K N 0.141 120.468 120.400 -0.122 0.000 2.057 54 K HA -0.148 4.173 4.320 0.001 0.000 0.207 54 K C 2.271 178.823 176.600 -0.080 0.000 1.049 54 K CA 1.532 57.761 56.287 -0.097 0.000 0.931 54 K CB -0.367 32.071 32.500 -0.104 0.000 0.714 54 K HN 0.486 nan 8.250 nan 0.000 0.440 55 A N 1.206 123.978 122.820 -0.081 0.000 1.930 55 A HA -0.043 4.277 4.320 0.001 0.000 0.217 55 A C 2.292 179.828 177.584 -0.080 0.000 1.175 55 A CA 1.633 53.629 52.037 -0.068 0.000 0.627 55 A CB -0.459 18.507 19.000 -0.058 0.000 0.815 55 A HN 0.329 nan 8.150 nan 0.000 0.443 56 A N -0.345 122.411 122.820 -0.107 0.000 1.897 56 A HA -0.112 4.209 4.320 0.001 0.000 0.215 56 A C 1.963 179.469 177.584 -0.130 0.000 1.181 56 A CA 1.634 53.592 52.037 -0.131 0.000 0.620 56 A CB -0.457 18.434 19.000 -0.181 0.000 0.821 56 A HN 0.617 nan 8.150 nan 0.000 0.443 57 E N -0.159 119.969 120.200 -0.119 0.000 2.204 57 E HA -0.192 4.159 4.350 0.001 0.000 0.194 57 E C 1.983 178.584 176.600 0.001 0.000 0.989 57 E CA 1.302 57.654 56.400 -0.080 0.000 0.824 57 E CB -0.066 29.606 29.700 -0.046 0.000 0.756 57 E HN 0.638 nan 8.360 nan 0.000 0.477 58 K N 0.295 120.677 120.400 -0.031 0.000 2.062 58 K HA -0.084 4.237 4.320 0.001 0.000 0.205 58 K C 2.093 178.676 176.600 -0.029 0.000 1.051 58 K CA 0.777 57.050 56.287 -0.024 0.000 0.941 58 K CB 0.000 32.477 32.500 -0.039 0.000 0.719 58 K HN 0.168 nan 8.250 nan 0.000 0.440 59 L N 0.933 122.125 121.223 -0.052 0.000 2.083 59 L HA -0.155 4.186 4.340 0.001 0.000 0.209 59 L C 2.390 179.215 176.870 -0.075 0.000 1.083 59 L CA 0.965 55.771 54.840 -0.058 0.000 0.752 59 L CB -0.335 41.686 42.059 -0.064 0.000 0.899 59 L HN 0.219 nan 8.230 nan 0.000 0.433 60 I N -0.890 119.617 120.570 -0.105 0.000 2.315 60 I HA -0.293 3.878 4.170 0.001 0.000 0.248 60 I C 2.209 178.114 176.117 -0.354 0.000 1.117 60 I CA 1.338 62.539 61.300 -0.166 0.000 1.404 60 I CB -0.242 37.648 38.000 -0.184 0.000 1.071 60 I HN 0.253 nan 8.210 nan 0.000 0.419 61 H N -0.109 118.748 119.070 -0.354 0.000 2.535 61 H HA 0.033 4.590 4.556 0.001 0.000 0.273 61 H C 1.362 176.546 175.328 -0.239 0.000 0.983 61 H CA 0.645 56.398 56.048 -0.492 0.000 1.238 61 H CB 0.108 29.656 29.762 -0.357 0.000 1.412 61 H HN 0.186 nan 8.280 nan 0.000 0.562 62 N N 0.355 119.026 118.700 -0.048 0.000 2.398 62 N HA -0.040 4.700 4.740 0.001 0.000 0.188 62 N C -0.428 175.071 175.510 -0.020 0.000 1.122 62 N CA 0.249 53.285 53.050 -0.023 0.000 0.866 62 N CB 0.212 38.687 38.487 -0.020 0.000 0.970 62 N HN 0.341 nan 8.380 nan 0.000 0.462 63 D N -0.644 119.738 120.400 -0.030 0.000 2.277 63 D HA 0.099 4.740 4.640 0.001 0.000 0.249 63 D C 1.200 177.524 176.300 0.038 0.000 1.134 63 D CA -0.167 53.835 54.000 0.003 0.000 0.863 63 D CB 0.923 41.729 40.800 0.009 0.000 1.143 63 D HN 0.070 nan 8.370 nan 0.000 0.458 64 S N 1.733 117.448 115.700 0.026 0.000 2.400 64 S HA -0.166 4.305 4.470 0.001 0.000 0.232 64 S C 1.522 176.142 174.600 0.034 0.000 1.025 64 S CA 0.791 59.009 58.200 0.030 0.000 0.993 64 S CB -0.126 63.082 63.200 0.014 0.000 0.808 64 S HN 0.302 nan 8.310 nan 0.000 0.478 65 S N 0.643 116.358 115.700 0.026 0.000 2.671 65 S HA 0.237 4.708 4.470 0.001 0.000 0.220 65 S C 0.034 174.636 174.600 0.002 0.000 0.951 65 S CA -0.562 57.641 58.200 0.005 0.000 0.932 65 S CB -0.582 62.614 63.200 -0.007 0.000 0.777 65 S HN 0.653 nan 8.310 nan 0.000 0.508 66 Y N 4.642 124.880 120.300 -0.104 0.000 2.632 66 Y HA 0.253 4.804 4.550 0.002 0.000 0.329 66 Y C 0.182 175.953 175.900 -0.214 0.000 1.174 66 Y CA -0.318 57.682 58.100 -0.166 0.000 1.469 66 Y CB -0.140 38.203 38.460 -0.196 0.000 1.242 66 Y HN 0.407 nan 8.280 nan 0.000 0.540 67 N N 1.826 119.986 118.700 -0.901 0.000 3.039 67 N HA 0.281 5.021 4.740 0.001 0.000 0.257 67 N C -1.398 173.546 175.510 -0.942 0.000 1.497 67 N CA -0.875 51.655 53.050 -0.867 0.000 0.861 67 N CB 0.803 39.065 38.487 -0.376 0.000 1.479 67 N HN 0.505 nan 8.380 nan 0.000 0.547 68 H N -1.075 117.772 119.070 -0.372 0.000 2.469 68 H HA 0.313 4.870 4.556 0.001 0.000 0.286 68 H C -0.440 174.766 175.328 -0.203 0.000 1.106 68 H CA -0.295 55.598 56.048 -0.259 0.000 1.055 68 H CB 0.187 29.813 29.762 -0.226 0.000 1.618 68 H HN 0.461 nan 8.280 nan 0.000 0.559 69 E N 0.673 120.805 120.200 -0.114 0.000 2.409 69 E HA -0.001 4.350 4.350 0.001 0.000 0.257 69 E C -0.123 176.459 176.600 -0.031 0.000 1.150 69 E CA -0.155 56.176 56.400 -0.115 0.000 0.942 69 E CB 0.746 30.401 29.700 -0.075 0.000 0.979 69 E HN 0.173 nan 8.360 nan 0.000 0.447 70 Y N 0.488 120.786 120.300 -0.004 0.000 2.511 70 Y HA 0.019 4.569 4.550 0.001 0.000 0.332 70 Y C 0.950 176.848 175.900 -0.003 0.000 1.177 70 Y CA 0.238 58.339 58.100 0.001 0.000 1.422 70 Y CB 0.024 38.484 38.460 0.001 0.000 1.271 70 Y HN 0.207 nan 8.280 nan 0.000 0.550 71 L N 1.910 123.240 121.223 0.179 0.000 2.472 71 L HA 0.550 4.891 4.340 0.001 0.000 0.256 71 L C 1.185 178.093 176.870 0.063 0.000 1.111 71 L CA -0.848 54.045 54.840 0.088 0.000 0.800 71 L CB 0.393 42.489 42.059 0.062 0.000 1.286 71 L HN 0.760 nan 8.230 nan 0.000 0.479 72 G N -0.374 108.445 108.800 0.032 0.000 2.634 72 G HA2 0.177 4.138 3.960 0.001 0.000 0.255 72 G HA3 0.177 4.138 3.960 0.001 0.000 0.255 72 G C 1.010 175.911 174.900 0.001 0.000 1.205 72 G CA -0.575 44.531 45.100 0.010 0.000 0.884 72 G HN 0.480 nan 8.290 nan 0.000 0.549 73 I N 0.718 121.279 120.570 -0.015 0.000 2.248 73 I HA -0.180 3.991 4.170 0.001 0.000 0.248 73 I C 2.773 178.892 176.117 0.004 0.000 1.107 73 I CA 2.173 63.464 61.300 -0.015 0.000 1.373 73 I CB -1.261 36.728 38.000 -0.019 0.000 1.055 73 I HN 0.620 nan 8.210 nan 0.000 0.418 74 T N -1.842 112.716 114.554 0.007 0.000 3.122 74 T HA 0.485 4.836 4.350 0.001 0.000 0.250 74 T C 0.936 175.646 174.700 0.017 0.000 1.067 74 T CA 0.287 62.395 62.100 0.013 0.000 0.966 74 T CB 0.071 68.943 68.868 0.007 0.000 1.002 74 T HN 0.586 nan 8.240 nan 0.000 0.542 75 G N 1.203 110.013 108.800 0.017 0.000 2.660 75 G HA2 -0.110 3.851 3.960 0.001 0.000 0.247 75 G HA3 -0.110 3.851 3.960 0.001 0.000 0.247 75 G C -0.877 174.028 174.900 0.009 0.000 1.328 75 G CA -0.644 44.467 45.100 0.018 0.000 0.884 75 G HN 0.516 nan 8.290 nan 0.000 0.531 76 L N 1.805 123.028 121.223 -0.000 0.000 2.433 76 L HA 0.225 4.566 4.340 0.001 0.000 0.275 76 L C -0.918 175.942 176.870 -0.017 0.000 1.128 76 L CA -1.384 53.448 54.840 -0.015 0.000 0.875 76 L CB 1.539 43.577 42.059 -0.035 0.000 1.171 76 L HN 0.401 nan 8.230 nan 0.000 0.463 77 P HA -0.138 nan 4.420 nan 0.000 0.220 77 P C 1.590 178.878 177.300 -0.019 0.000 1.148 77 P CA 0.689 63.782 63.100 -0.012 0.000 0.803 77 P CB 0.376 32.070 31.700 -0.011 0.000 0.782 78 S N -0.969 114.712 115.700 -0.032 0.000 2.382 78 S HA -0.149 4.322 4.470 0.001 0.000 0.228 78 S C 1.716 176.279 174.600 -0.062 0.000 1.027 78 S CA 0.937 59.109 58.200 -0.046 0.000 0.991 78 S CB -0.914 62.250 63.200 -0.060 0.000 0.823 78 S HN -0.036 nan 8.310 nan 0.000 0.469 79 L N 1.771 122.949 121.223 -0.075 0.000 1.973 79 L HA -0.026 4.315 4.340 0.001 0.000 0.208 79 L C 2.800 179.650 176.870 -0.034 0.000 1.073 79 L CA 2.757 57.532 54.840 -0.108 0.000 0.746 79 L CB -1.472 40.513 42.059 -0.124 0.000 0.891 79 L HN 0.551 nan 8.230 nan 0.000 0.433 80 T N -3.571 110.985 114.554 0.005 0.000 2.737 80 T HA -0.191 4.160 4.350 0.001 0.000 0.269 80 T C 1.922 176.662 174.700 0.066 0.000 1.040 80 T CA 1.796 63.927 62.100 0.052 0.000 1.142 80 T CB -0.950 67.942 68.868 0.041 0.000 0.861 80 T HN 0.384 nan 8.240 nan 0.000 0.456 81 S N 2.109 117.831 115.700 0.036 0.000 2.355 81 S HA -0.057 4.414 4.470 0.001 0.000 0.222 81 S C 2.189 176.826 174.600 0.063 0.000 1.031 81 S CA 1.043 59.267 58.200 0.040 0.000 0.993 81 S CB -0.472 62.737 63.200 0.015 0.000 0.859 81 S HN 0.567 nan 8.310 nan 0.000 0.453 82 N N 1.937 120.664 118.700 0.046 0.000 2.188 82 N HA 0.051 4.792 4.740 0.001 0.000 0.184 82 N C 1.791 177.378 175.510 0.128 0.000 1.018 82 N CA 1.147 54.233 53.050 0.061 0.000 0.858 82 N CB -0.534 37.956 38.487 0.005 0.000 0.989 82 N HN 0.406 nan 8.380 nan 0.000 0.426 83 A N 1.065 123.981 122.820 0.160 0.000 1.930 83 A HA 0.076 4.397 4.320 0.001 0.000 0.217 83 A C 2.358 180.076 177.584 0.224 0.000 1.175 83 A CA 1.680 53.896 52.037 0.299 0.000 0.627 83 A CB -0.643 18.598 19.000 0.402 0.000 0.815 83 A HN 0.298 nan 8.150 nan 0.000 0.443 84 A N -0.017 122.933 122.820 0.216 0.000 1.933 84 A HA -0.145 4.176 4.320 0.001 0.000 0.218 84 A C 2.075 179.853 177.584 0.323 0.000 1.175 84 A CA 1.745 53.978 52.037 0.327 0.000 0.628 84 A CB -0.386 18.791 19.000 0.295 0.000 0.814 84 A HN 0.549 nan 8.150 nan 0.000 0.444 85 K N -0.085 120.438 120.400 0.206 0.000 2.148 85 K HA -0.067 4.254 4.320 0.001 0.000 0.204 85 K C 1.867 178.557 176.600 0.150 0.000 1.050 85 K CA 1.513 57.900 56.287 0.167 0.000 0.942 85 K CB -0.448 32.124 32.500 0.121 0.000 0.724 85 K HN 0.820 nan 8.250 nan 0.000 0.446 86 I N -0.759 119.907 120.570 0.159 0.000 2.439 86 I HA -0.134 4.037 4.170 0.001 0.000 0.251 86 I C 2.123 178.268 176.117 0.046 0.000 1.139 86 I CA 1.107 62.494 61.300 0.146 0.000 1.438 86 I CB -0.424 37.735 38.000 0.264 0.000 1.085 86 I HN 0.029 nan 8.210 nan 0.000 0.427 87 I N -1.627 118.925 120.570 -0.029 0.000 2.429 87 I HA 0.032 4.203 4.170 0.001 0.000 0.247 87 I C 2.181 178.151 176.117 -0.244 0.000 1.099 87 I CA 1.055 62.231 61.300 -0.207 0.000 1.422 87 I CB -0.818 36.939 38.000 -0.404 0.000 1.112 87 I HN -0.005 nan 8.210 nan 0.000 0.430 88 F N 2.472 122.397 119.950 -0.042 0.000 2.206 88 F HA 0.350 4.878 4.527 0.001 0.000 0.298 88 F C 1.511 177.283 175.800 -0.047 0.000 1.090 88 F CA 0.924 58.888 58.000 -0.060 0.000 1.323 88 F CB -0.737 38.237 39.000 -0.043 0.000 1.028 88 F HN 0.367 nan 8.300 nan 0.000 0.492 89 G N -0.483 108.413 108.800 0.159 0.000 2.911 89 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 89 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 89 G C 0.433 175.387 174.900 0.091 0.000 1.136 89 G CA -0.360 44.794 45.100 0.091 0.000 0.764 89 G HN 0.042 nan 8.290 nan 0.000 0.626 90 T N 1.138 115.733 114.554 0.067 0.000 2.803 90 T HA -0.103 4.247 4.350 0.001 0.000 0.269 90 T C 1.958 176.676 174.700 0.030 0.000 1.052 90 T CA 1.941 64.071 62.100 0.051 0.000 1.136 90 T CB -0.068 68.827 68.868 0.045 0.000 0.864 90 T HN 0.541 nan 8.240 nan 0.000 0.467 91 Q N 1.151 120.967 119.800 0.027 0.000 2.280 91 Q HA 0.269 4.610 4.340 0.001 0.000 0.202 91 Q C 0.772 176.777 176.000 0.008 0.000 0.903 91 Q CA -0.093 55.718 55.803 0.014 0.000 0.948 91 Q CB 0.080 28.825 28.738 0.013 0.000 1.058 91 Q HN 0.380 nan 8.270 nan 0.000 0.493 92 S N 0.983 116.692 115.700 0.015 0.000 2.560 92 S HA -0.030 4.441 4.470 0.001 0.000 0.284 92 S C 0.877 175.456 174.600 -0.036 0.000 1.327 92 S CA -0.205 57.997 58.200 0.003 0.000 1.055 92 S CB 0.616 63.832 63.200 0.027 0.000 0.868 92 S HN 0.199 nan 8.310 nan 0.000 0.506 93 D N 3.478 123.854 120.400 -0.039 0.000 2.224 93 D HA -0.024 4.616 4.640 0.001 0.000 0.205 93 D C 1.966 178.214 176.300 -0.086 0.000 0.965 93 D CA 1.156 55.126 54.000 -0.050 0.000 0.852 93 D CB -0.062 40.717 40.800 -0.036 0.000 0.947 93 D HN 0.679 nan 8.370 nan 0.000 0.494 94 A N 0.802 123.545 122.820 -0.129 0.000 1.969 94 A HA -0.074 4.247 4.320 0.001 0.000 0.218 94 A C 2.287 179.724 177.584 -0.246 0.000 1.169 94 A CA 0.687 52.597 52.037 -0.212 0.000 0.635 94 A CB -0.430 18.370 19.000 -0.332 0.000 0.810 94 A HN 0.147 nan 8.150 nan 0.000 0.445 95 L N -0.510 120.577 121.223 -0.227 0.000 2.068 95 L HA -0.188 4.153 4.340 0.001 0.000 0.204 95 L C 2.971 179.778 176.870 -0.106 0.000 1.076 95 L CA 1.478 56.210 54.840 -0.179 0.000 0.753 95 L CB -0.619 41.364 42.059 -0.128 0.000 0.910 95 L HN 0.702 nan 8.230 nan 0.000 0.439 96 Q N 0.314 120.067 119.800 -0.078 0.000 2.224 96 Q HA -0.199 4.142 4.340 0.001 0.000 0.203 96 Q C 1.228 177.194 176.000 -0.056 0.000 0.970 96 Q CA 1.455 57.225 55.803 -0.054 0.000 0.865 96 Q CB -0.198 28.517 28.738 -0.038 0.000 0.922 96 Q HN 0.504 nan 8.270 nan 0.000 0.445 97 E N 0.582 120.740 120.200 -0.070 0.000 2.465 97 E HA -0.013 4.338 4.350 0.001 0.000 0.191 97 E C -0.591 175.965 176.600 -0.073 0.000 1.053 97 E CA 0.149 56.510 56.400 -0.064 0.000 0.869 97 E CB 0.234 29.896 29.700 -0.063 0.000 0.977 97 E HN 0.320 nan 8.360 nan 0.000 0.483 98 D N 0.710 121.058 120.400 -0.087 0.000 2.772 98 D HA -0.206 4.435 4.640 0.001 0.000 0.233 98 D C 0.316 176.554 176.300 -0.104 0.000 1.143 98 D CA 0.585 54.532 54.000 -0.089 0.000 0.700 98 D CB -0.556 40.206 40.800 -0.063 0.000 1.076 98 D HN 0.200 nan 8.370 nan 0.000 0.430 99 R N -0.907 119.511 120.500 -0.136 0.000 2.362 99 R HA 0.198 4.538 4.340 0.001 0.000 0.227 99 R C 0.067 176.253 176.300 -0.189 0.000 0.905 99 R CA -0.013 56.001 56.100 -0.142 0.000 1.067 99 R CB 1.066 31.288 30.300 -0.130 0.000 1.078 99 R HN 0.046 nan 8.270 nan 0.000 0.516 100 V N 2.382 122.155 119.914 -0.234 0.000 2.370 100 V HA 0.317 4.438 4.120 0.001 0.000 0.283 100 V C 0.158 176.156 176.094 -0.161 0.000 1.023 100 V CA -0.651 61.487 62.300 -0.269 0.000 0.857 100 V CB 1.849 33.374 31.823 -0.496 0.000 0.985 100 V HN 0.104 nan 8.190 nan 0.000 0.443 101 I N 3.780 124.270 120.570 -0.134 0.000 2.365 101 I HA 0.409 4.580 4.170 0.001 0.000 0.291 101 I C 0.208 176.294 176.117 -0.052 0.000 1.004 101 I CA 0.344 61.585 61.300 -0.098 0.000 1.311 101 I CB 1.510 39.433 38.000 -0.128 0.000 1.401 101 I HN 0.569 nan 8.210 nan 0.000 0.491 102 S N 5.689 121.377 115.700 -0.020 0.000 2.647 102 S HA 0.580 5.051 4.470 0.001 0.000 0.300 102 S C -0.542 174.070 174.600 0.020 0.000 1.129 102 S CA -0.688 57.527 58.200 0.025 0.000 1.029 102 S CB 1.871 65.106 63.200 0.059 0.000 1.007 102 S HN 0.465 nan 8.310 nan 0.000 0.484 103 V N 1.510 121.441 119.914 0.028 0.000 2.914 103 V HA 0.656 4.776 4.120 0.001 0.000 0.314 103 V C -0.469 175.655 176.094 0.051 0.000 1.084 103 V CA -1.062 61.255 62.300 0.029 0.000 0.963 103 V CB 1.740 33.573 31.823 0.016 0.000 1.025 103 V HN 0.847 nan 8.190 nan 0.000 0.432 104 Q N 1.963 121.791 119.800 0.047 0.000 2.340 104 Q HA 0.637 4.978 4.340 0.001 0.000 0.249 104 Q C -0.074 175.968 176.000 0.069 0.000 0.957 104 Q CA 0.158 55.996 55.803 0.060 0.000 0.882 104 Q CB 1.290 30.053 28.738 0.043 0.000 1.235 104 Q HN 1.256 nan 8.270 nan 0.000 0.439 105 S N 2.234 117.986 115.700 0.087 0.000 2.618 105 S HA 0.399 4.870 4.470 0.001 0.000 0.277 105 S C -0.459 174.202 174.600 0.102 0.000 1.138 105 S CA -0.982 57.275 58.200 0.095 0.000 0.844 105 S CB 0.664 63.927 63.200 0.106 0.000 1.127 105 S HN 0.680 nan 8.310 nan 0.000 0.474 106 L N 2.644 123.930 121.223 0.105 0.000 2.436 106 L HA 0.288 4.629 4.340 0.001 0.000 0.244 106 L C 0.821 177.759 176.870 0.112 0.000 1.396 106 L CA 0.393 55.294 54.840 0.102 0.000 1.217 106 L CB -1.386 40.729 42.059 0.093 0.000 1.420 106 L HN 0.987 nan 8.230 nan 0.000 0.434 107 S N 0.611 116.381 115.700 0.117 0.000 3.569 107 S HA -0.211 4.260 4.470 0.001 0.000 0.635 107 S C 1.435 176.098 174.600 0.106 0.000 2.396 107 S CA 0.421 58.690 58.200 0.115 0.000 2.612 107 S CB -1.083 62.183 63.200 0.111 0.000 0.331 107 S HN 0.720 nan 8.310 nan 0.000 1.764 108 G N -0.184 108.660 108.800 0.073 0.000 2.422 108 G HA2 -0.052 3.909 3.960 0.001 0.000 0.218 108 G HA3 -0.052 3.909 3.960 0.001 0.000 0.218 108 G C 1.349 176.338 174.900 0.148 0.000 1.140 108 G CA 1.715 46.857 45.100 0.069 0.000 0.775 108 G HN 0.841 nan 8.290 nan 0.000 0.545 109 T N 0.938 115.605 114.554 0.189 0.000 2.777 109 T HA -0.019 4.332 4.350 0.001 0.000 0.266 109 T C 2.520 177.329 174.700 0.181 0.000 1.040 109 T CA 1.339 63.585 62.100 0.244 0.000 1.141 109 T CB -0.515 68.503 68.868 0.250 0.000 0.868 109 T HN 0.334 nan 8.240 nan 0.000 0.444 110 G N 1.203 110.097 108.800 0.157 0.000 2.418 110 G HA2 -0.075 3.885 3.960 0.001 0.000 0.217 110 G HA3 -0.075 3.885 3.960 0.001 0.000 0.217 110 G C 1.832 176.840 174.900 0.180 0.000 1.158 110 G CA 0.918 46.120 45.100 0.171 0.000 0.771 110 G HN 0.578 nan 8.290 nan 0.000 0.545 111 A N 0.441 123.353 122.820 0.154 0.000 1.933 111 A HA 0.122 4.443 4.320 0.001 0.000 0.218 111 A C 2.429 180.114 177.584 0.168 0.000 1.175 111 A CA 1.230 53.356 52.037 0.148 0.000 0.628 111 A CB -0.371 18.712 19.000 0.138 0.000 0.814 111 A HN 0.356 nan 8.150 nan 0.000 0.444 112 L N -1.542 119.786 121.223 0.175 0.000 2.141 112 L HA -0.169 4.172 4.340 0.001 0.000 0.209 112 L C 2.617 179.523 176.870 0.061 0.000 1.094 112 L CA 1.584 56.512 54.840 0.146 0.000 0.763 112 L CB -0.538 41.614 42.059 0.156 0.000 0.908 112 L HN 0.659 nan 8.230 nan 0.000 0.437 113 H N 0.335 119.401 119.070 -0.005 0.000 2.389 113 H HA -0.104 4.453 4.556 0.001 0.000 0.299 113 H C 2.114 177.472 175.328 0.050 0.000 1.081 113 H CA 1.563 57.594 56.048 -0.028 0.000 1.345 113 H CB -0.039 29.716 29.762 -0.012 0.000 1.393 113 H HN 0.195 nan 8.280 nan 0.000 0.520 114 I N -0.346 120.174 120.570 -0.083 0.000 2.286 114 I HA -0.279 3.892 4.170 0.001 0.000 0.248 114 I C 2.387 178.529 176.117 0.042 0.000 1.115 114 I CA 1.305 62.555 61.300 -0.084 0.000 1.392 114 I CB -0.310 37.708 38.000 0.030 0.000 1.065 114 I HN 0.247 nan 8.210 nan 0.000 0.418 115 S N 0.809 116.593 115.700 0.140 0.000 2.348 115 S HA -0.193 4.278 4.470 0.001 0.000 0.221 115 S C 2.296 177.113 174.600 0.362 0.000 1.033 115 S CA 1.450 59.806 58.200 0.261 0.000 1.010 115 S CB -0.445 62.979 63.200 0.374 0.000 0.891 115 S HN 0.552 nan 8.310 nan 0.000 0.442 116 A N 1.653 124.646 122.820 0.289 0.000 1.908 116 A HA -0.166 4.155 4.320 0.001 0.000 0.218 116 A C 2.024 179.737 177.584 0.215 0.000 1.181 116 A CA 2.073 54.302 52.037 0.320 0.000 0.627 116 A CB -0.532 18.506 19.000 0.063 0.000 0.818 116 A HN 0.346 nan 8.150 nan 0.000 0.445 117 K N -0.752 119.665 120.400 0.029 0.000 2.103 117 K HA -0.054 4.267 4.320 0.001 0.000 0.204 117 K C 1.567 178.181 176.600 0.023 0.000 1.052 117 K CA 1.417 57.685 56.287 -0.032 0.000 0.945 117 K CB -0.732 31.644 32.500 -0.207 0.000 0.722 117 K HN 0.382 nan 8.250 nan 0.000 0.443 118 F N -0.099 119.825 119.950 -0.043 0.000 2.134 118 F HA -0.096 4.432 4.527 0.001 0.000 0.299 118 F C 1.487 177.306 175.800 0.031 0.000 1.097 118 F CA 1.417 59.416 58.000 -0.001 0.000 1.264 118 F CB -0.224 38.768 39.000 -0.013 0.000 1.001 118 F HN -0.017 nan 8.300 nan 0.000 0.479 119 F N -0.143 119.970 119.950 0.272 0.000 2.128 119 F HA -0.108 4.420 4.527 0.001 0.000 0.295 119 F C 3.031 178.840 175.800 0.015 0.000 1.100 119 F CA 1.505 59.639 58.000 0.224 0.000 1.260 119 F CB -1.488 37.677 39.000 0.274 0.000 1.009 119 F HN 0.017 nan 8.300 nan 0.000 0.476 120 S N -0.249 115.563 115.700 0.186 0.000 2.387 120 S HA -0.270 4.201 4.470 0.001 0.000 0.230 120 S C 2.218 176.737 174.600 -0.135 0.000 1.035 120 S CA 1.764 59.988 58.200 0.041 0.000 1.014 120 S CB -0.330 62.892 63.200 0.037 0.000 0.836 120 S HN 0.400 nan 8.310 nan 0.000 0.466 121 K N -1.409 118.803 120.400 -0.314 0.000 2.116 121 K HA 0.049 4.369 4.320 0.001 0.000 0.203 121 K C 1.262 177.315 176.600 -0.911 0.000 1.052 121 K CA 1.248 57.148 56.287 -0.644 0.000 0.952 121 K CB -0.092 31.877 32.500 -0.885 0.000 0.729 121 K HN 0.461 nan 8.250 nan 0.000 0.446 122 F N -1.022 118.541 119.950 -0.645 0.000 2.553 122 F HA 0.270 4.798 4.527 0.001 0.000 0.282 122 F C 0.416 175.580 175.800 -1.061 0.000 1.089 122 F CA -0.239 57.132 58.000 -1.047 0.000 1.411 122 F CB 0.330 38.276 39.000 -1.756 0.000 1.125 122 F HN -0.172 nan 8.300 nan 0.000 0.610 130 D N 1.329 121.786 120.400 0.094 0.000 2.355 130 D HA 0.028 4.669 4.640 0.001 0.000 0.218 130 D C 0.589 176.917 176.300 0.047 0.000 1.004 130 D CA 0.363 54.401 54.000 0.062 0.000 0.880 130 D CB -0.043 40.795 40.800 0.063 0.000 0.911 130 D HN 0.274 nan 8.370 nan 0.000 0.528 131 K N 0.506 120.943 120.400 0.061 0.000 2.401 131 K HA 0.227 4.548 4.320 0.001 0.000 0.278 131 K C 0.061 176.610 176.600 -0.085 0.000 1.018 131 K CA -0.204 56.078 56.287 -0.008 0.000 0.981 131 K CB 1.087 33.558 32.500 -0.049 0.000 0.933 131 K HN 0.119 nan 8.250 nan 0.000 0.477 132 L N 2.905 124.067 121.223 -0.101 0.000 2.334 132 L HA 0.262 4.602 4.340 0.001 0.000 0.277 132 L C -0.374 176.323 176.870 -0.287 0.000 1.075 132 L CA -0.972 53.757 54.840 -0.185 0.000 0.804 132 L CB 1.483 43.440 42.059 -0.171 0.000 1.174 132 L HN 0.284 nan 8.230 nan 0.000 0.438 133 V N 3.146 122.814 119.914 -0.410 0.000 2.328 133 V HA 0.230 4.351 4.120 0.001 0.000 0.278 133 V C -0.637 175.118 176.094 -0.566 0.000 1.021 133 V CA -0.596 61.370 62.300 -0.556 0.000 0.838 133 V CB 0.568 31.893 31.823 -0.831 0.000 0.999 133 V HN 0.379 nan 8.190 nan 0.000 0.447 134 Y N 5.414 125.333 120.300 -0.635 0.000 2.365 134 Y HA 0.575 5.126 4.550 0.001 0.000 0.340 134 Y C 0.258 175.978 175.900 -0.301 0.000 1.016 134 Y CA -0.146 57.626 58.100 -0.548 0.000 1.196 134 Y CB 1.049 38.856 38.460 -1.087 0.000 1.167 134 Y HN 0.475 nan 8.280 nan 0.000 0.509 135 L N 2.731 123.864 121.223 -0.151 0.000 2.322 135 L HA 0.569 4.910 4.340 0.001 0.000 0.269 135 L C 0.201 176.713 176.870 -0.598 0.000 1.012 135 L CA -1.145 53.577 54.840 -0.198 0.000 0.815 135 L CB 1.883 43.855 42.059 -0.143 0.000 1.295 135 L HN 0.588 nan 8.230 nan 0.000 0.438 136 S N 0.422 115.672 115.700 -0.749 0.000 2.614 136 S HA 0.270 4.740 4.470 0.001 0.000 0.265 136 S C -0.396 173.924 174.600 -0.465 0.000 1.303 136 S CA -0.652 56.875 58.200 -1.122 0.000 1.000 136 S CB 1.151 63.884 63.200 -0.779 0.000 0.935 136 S HN 0.627 nan 8.310 nan 0.000 0.551 137 K N 2.073 122.292 120.400 -0.301 0.000 2.521 137 K HA 0.442 4.763 4.320 0.001 0.000 0.248 137 K C -2.761 173.880 176.600 0.069 0.000 0.978 137 K CA -2.108 54.135 56.287 -0.073 0.000 0.947 137 K CB 1.301 33.788 32.500 -0.021 0.000 1.165 137 K HN 0.519 nan 8.250 nan 0.000 0.445 138 P HA 0.288 nan 4.420 nan 0.000 0.281 138 P C -0.706 176.547 177.300 -0.078 0.000 1.281 138 P CA -0.418 62.654 63.100 -0.047 0.000 0.811 138 P CB 1.848 33.515 31.700 -0.055 0.000 1.154 139 T N -1.491 113.035 114.554 -0.046 0.000 2.778 139 T HA 0.352 4.702 4.350 0.001 0.000 0.293 139 T C -1.637 173.084 174.700 0.036 0.000 1.144 139 T CA -0.509 61.606 62.100 0.025 0.000 1.010 139 T CB 0.228 69.247 68.868 0.252 0.000 1.325 139 T HN 0.364 nan 8.240 nan 0.000 0.515 140 W N 2.666 123.836 121.300 -0.217 0.000 2.385 140 W HA 0.395 5.056 4.660 0.001 0.000 0.336 140 W C 1.202 177.593 176.519 -0.213 0.000 1.351 140 W CA -0.197 56.942 57.345 -0.343 0.000 1.295 140 W CB -0.367 28.696 29.460 -0.662 0.000 1.239 140 W HN 0.801 nan 8.180 nan 0.000 0.565 141 A N 4.525 127.196 122.820 -0.248 0.000 2.032 141 A HA -0.325 3.996 4.320 0.001 0.000 0.221 141 A C 1.878 179.166 177.584 -0.494 0.000 1.165 141 A CA 2.207 54.062 52.037 -0.304 0.000 0.645 141 A CB -0.511 18.383 19.000 -0.176 0.000 0.807 141 A HN 0.735 nan 8.150 nan 0.000 0.453 142 N N -1.372 116.680 118.700 -1.080 0.000 2.424 142 N HA -0.009 4.731 4.740 0.001 0.000 0.178 142 N C 1.306 176.446 175.510 -0.617 0.000 1.060 142 N CA 0.713 53.176 53.050 -0.979 0.000 0.901 142 N CB -0.522 37.082 38.487 -1.471 0.000 0.979 142 N HN 0.738 nan 8.380 nan 0.000 0.451 143 H N -0.296 118.487 119.070 -0.479 0.000 2.265 143 H HA -0.216 4.341 4.556 0.001 0.000 0.293 143 H C 2.067 177.454 175.328 0.099 0.000 1.089 143 H CA 1.950 57.993 56.048 -0.009 0.000 1.244 143 H CB -0.021 29.852 29.762 0.185 0.000 1.355 143 H HN 0.218 nan 8.280 nan 0.000 0.485 144 M N 0.428 120.134 119.600 0.177 0.000 2.073 144 M HA -0.231 4.250 4.480 0.001 0.000 0.258 144 M C 2.554 178.902 176.300 0.079 0.000 1.070 144 M CA 1.935 57.315 55.300 0.132 0.000 1.103 144 M CB -0.112 32.505 32.600 0.028 0.000 1.321 144 M HN 0.337 nan 8.290 nan 0.000 0.405 145 A N 0.302 123.101 122.820 -0.035 0.000 1.978 145 A HA -0.149 4.172 4.320 0.001 0.000 0.220 145 A C 1.961 179.490 177.584 -0.092 0.000 1.170 145 A CA 1.720 53.714 52.037 -0.072 0.000 0.636 145 A CB -1.086 17.838 19.000 -0.125 0.000 0.810 145 A HN 0.673 nan 8.150 nan 0.000 0.448 146 I N -1.846 118.628 120.570 -0.161 0.000 2.226 146 I HA -0.245 3.926 4.170 0.001 0.000 0.245 146 I C 2.144 178.080 176.117 -0.302 0.000 1.100 146 I CA 1.410 62.542 61.300 -0.281 0.000 1.374 146 I CB -0.370 37.352 38.000 -0.463 0.000 1.057 146 I HN 0.332 nan 8.210 nan 0.000 0.413 147 F N 0.640 120.609 119.950 0.031 0.000 2.219 147 F HA -0.056 4.472 4.527 0.001 0.000 0.294 147 F C 2.569 178.372 175.800 0.006 0.000 1.086 147 F CA 0.763 58.777 58.000 0.024 0.000 1.330 147 F CB -0.494 38.494 39.000 -0.021 0.000 1.047 147 F HN -0.048 nan 8.300 nan 0.000 0.495 148 E N 0.207 120.493 120.200 0.142 0.000 2.274 148 E HA -0.187 4.164 4.350 0.001 0.000 0.194 148 E C 1.749 178.369 176.600 0.032 0.000 0.996 148 E CA 0.466 56.904 56.400 0.064 0.000 0.840 148 E CB -0.644 29.073 29.700 0.028 0.000 0.772 148 E HN 0.511 nan 8.360 nan 0.000 0.491 149 N N 0.684 119.394 118.700 0.016 0.000 2.381 149 N HA -0.135 4.606 4.740 0.001 0.000 0.182 149 N C 0.883 176.412 175.510 0.031 0.000 1.025 149 N CA 0.621 53.672 53.050 0.001 0.000 0.888 149 N CB 0.282 38.751 38.487 -0.029 0.000 0.965 149 N HN 0.057 nan 8.380 nan 0.000 0.438 150 Q N -0.453 119.383 119.800 0.060 0.000 2.220 150 Q HA 0.171 4.512 4.340 0.001 0.000 0.205 150 Q C 0.763 176.797 176.000 0.057 0.000 0.865 150 Q CA 0.172 56.018 55.803 0.071 0.000 0.960 150 Q CB 0.453 29.254 28.738 0.105 0.000 1.097 150 Q HN 0.452 nan 8.270 nan 0.000 0.493 151 G N 0.974 109.801 108.800 0.044 0.000 2.148 151 G HA2 -0.275 3.686 3.960 0.001 0.000 0.254 151 G HA3 -0.275 3.686 3.960 0.001 0.000 0.254 151 G C 0.020 174.942 174.900 0.036 0.000 0.981 151 G CA 0.069 45.187 45.100 0.029 0.000 0.670 151 G HN 0.323 nan 8.290 nan 0.000 0.528 152 L N 0.228 121.490 121.223 0.066 0.000 2.305 152 L HA 0.415 4.756 4.340 0.001 0.000 0.281 152 L C 0.877 177.752 176.870 0.008 0.000 1.085 152 L CA -0.616 54.257 54.840 0.055 0.000 0.813 152 L CB 1.107 43.239 42.059 0.121 0.000 1.157 152 L HN 0.016 nan 8.230 nan 0.000 0.436 153 K N 1.870 122.245 120.400 -0.042 0.000 2.276 153 K HA 0.269 4.590 4.320 0.001 0.000 0.283 153 K C -0.022 176.479 176.600 -0.165 0.000 1.044 153 K CA -0.295 55.940 56.287 -0.086 0.000 0.944 153 K CB 1.023 33.470 32.500 -0.088 0.000 1.012 153 K HN 0.630 nan 8.250 nan 0.000 0.472 154 T N -0.728 113.717 114.554 -0.181 0.000 2.925 154 T HA 0.782 5.133 4.350 0.001 0.000 0.285 154 T C -0.329 174.156 174.700 -0.357 0.000 1.021 154 T CA -0.986 60.946 62.100 -0.280 0.000 1.042 154 T CB 1.914 70.667 68.868 -0.192 0.000 1.037 154 T HN 0.556 nan 8.240 nan 0.000 0.481 155 A N 1.388 123.872 122.820 -0.561 0.000 2.524 155 A HA 0.998 5.319 4.320 0.001 0.000 0.286 155 A C 0.175 177.455 177.584 -0.507 0.000 1.203 155 A CA -0.636 51.004 52.037 -0.661 0.000 0.736 155 A CB 1.375 19.602 19.000 -1.290 0.000 1.322 155 A HN 1.415 nan 8.150 nan 0.000 0.424 159 P HA 0.082 nan 4.420 nan 0.000 0.262 159 P C -0.761 176.648 177.300 0.180 0.000 1.182 159 P CA 0.809 64.013 63.100 0.174 0.000 0.761 159 P CB 0.524 32.327 31.700 0.172 0.000 0.795 160 Y N 2.939 123.224 120.300 -0.024 0.000 3.280 160 Y HA 0.281 4.831 4.550 0.001 0.000 0.195 160 Y C -0.382 175.543 175.900 0.041 0.000 0.916 160 Y CA 0.075 58.134 58.100 -0.068 0.000 1.655 160 Y CB 0.141 38.476 38.460 -0.209 0.000 1.472 160 Y HN 0.352 nan 8.280 nan 0.000 0.384 161 W N 3.343 124.660 121.300 0.028 0.000 2.351 161 W HA 0.647 5.307 4.660 0.001 0.000 0.311 161 W C -1.365 175.155 176.519 0.002 0.000 1.168 161 W CA -0.394 56.940 57.345 -0.017 0.000 1.200 161 W CB 1.314 30.820 29.460 0.077 0.000 1.221 161 W HN 0.218 nan 8.180 nan 0.000 0.519 162 A N 6.577 129.048 122.820 -0.582 0.000 2.322 162 A HA 0.136 4.457 4.320 0.001 0.000 0.327 162 A C 1.063 178.151 177.584 -0.827 0.000 1.394 162 A CA -0.600 51.145 52.037 -0.487 0.000 0.921 162 A CB 0.098 18.894 19.000 -0.339 0.000 1.153 162 A HN 0.759 nan 8.150 nan 0.000 0.523 163 N N 2.336 120.740 118.700 -0.493 0.000 2.205 163 N HA -0.234 4.507 4.740 0.001 0.000 0.186 163 N C 1.028 176.383 175.510 -0.257 0.000 1.015 163 N CA 1.704 54.604 53.050 -0.251 0.000 0.862 163 N CB -0.068 38.506 38.487 0.145 0.000 0.986 163 N HN 0.798 nan 8.380 nan 0.000 0.429 164 E N 0.286 120.350 120.200 -0.226 0.000 2.047 164 E HA -0.118 4.232 4.350 0.001 0.000 0.191 164 E C 1.391 177.853 176.600 -0.230 0.000 0.987 164 E CA 2.083 58.373 56.400 -0.184 0.000 0.799 164 E CB 0.022 29.641 29.700 -0.136 0.000 0.752 164 E HN 0.712 nan 8.360 nan 0.000 0.449 165 T N -2.203 112.178 114.554 -0.288 0.000 3.081 165 T HA 0.118 4.468 4.350 0.001 0.000 0.250 165 T C 0.671 175.143 174.700 -0.381 0.000 1.100 165 T CA 0.055 61.988 62.100 -0.278 0.000 1.038 165 T CB 0.043 68.768 68.868 -0.238 0.000 0.962 165 T HN 0.096 nan 8.240 nan 0.000 0.516 166 K N 0.785 120.817 120.400 -0.613 0.000 3.069 166 K HA -0.144 4.177 4.320 0.001 0.000 0.267 166 K C -0.413 175.667 176.600 -0.868 0.000 1.082 166 K CA 0.440 56.167 56.287 -0.933 0.000 0.782 166 K CB -1.821 30.451 32.500 -0.381 0.000 1.230 166 K HN 0.509 nan 8.250 nan 0.000 0.488 167 S N -0.391 114.869 115.700 -0.733 0.000 2.740 167 S HA 0.544 5.015 4.470 0.001 0.000 0.300 167 S C -0.916 173.456 174.600 -0.381 0.000 1.147 167 S CA -1.023 56.930 58.200 -0.411 0.000 0.871 167 S CB 1.503 64.553 63.200 -0.251 0.000 1.173 167 S HN 0.229 nan 8.310 nan 0.000 0.510 168 L N 2.715 123.781 121.223 -0.261 0.000 2.418 168 L HA 0.313 4.654 4.340 0.001 0.000 0.274 168 L C -0.285 176.465 176.870 -0.199 0.000 1.135 168 L CA 0.158 54.825 54.840 -0.288 0.000 0.870 168 L CB 0.092 41.979 42.059 -0.288 0.000 1.154 168 L HN 0.555 nan 8.230 nan 0.000 0.462 169 D N 4.241 124.544 120.400 -0.162 0.000 2.558 169 D HA 0.000 4.641 4.640 0.001 0.000 0.221 169 D C 1.051 177.367 176.300 0.028 0.000 1.143 169 D CA -0.126 53.836 54.000 -0.064 0.000 1.010 169 D CB 0.224 41.006 40.800 -0.029 0.000 1.068 169 D HN 0.579 nan 8.370 nan 0.000 0.511 170 L N 3.543 124.765 121.223 -0.003 0.000 2.046 170 L HA -0.127 4.214 4.340 0.001 0.000 0.208 170 L C 1.645 178.536 176.870 0.035 0.000 1.077 170 L CA 1.554 56.407 54.840 0.022 0.000 0.747 170 L CB -0.364 41.657 42.059 -0.063 0.000 0.896 170 L HN 0.287 nan 8.230 nan 0.000 0.432 171 N N -0.237 118.472 118.700 0.015 0.000 2.188 171 N HA -0.102 4.639 4.740 0.001 0.000 0.184 171 N C 1.728 177.275 175.510 0.062 0.000 1.018 171 N CA 1.389 54.449 53.050 0.016 0.000 0.858 171 N CB -0.549 37.937 38.487 -0.000 0.000 0.989 171 N HN 0.530 nan 8.380 nan 0.000 0.426 172 G N 0.216 109.074 108.800 0.097 0.000 2.430 172 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 172 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 172 G C 1.246 176.294 174.900 0.247 0.000 1.146 172 G CA -0.075 45.108 45.100 0.137 0.000 0.793 172 G HN 0.179 nan 8.290 nan 0.000 0.537 173 F N 1.391 121.385 119.950 0.074 0.000 2.113 173 F HA 0.081 4.609 4.527 0.001 0.000 0.297 173 F C 2.263 178.056 175.800 -0.012 0.000 1.103 173 F CA 0.501 58.564 58.000 0.104 0.000 1.248 173 F CB -0.470 38.562 39.000 0.054 0.000 0.999 173 F HN -0.024 nan 8.300 nan 0.000 0.475 174 L N 0.403 121.681 121.223 0.093 0.000 2.141 174 L HA -0.202 4.139 4.340 0.001 0.000 0.209 174 L C 2.060 178.925 176.870 -0.008 0.000 1.094 174 L CA 1.797 56.585 54.840 -0.087 0.000 0.763 174 L CB -1.742 40.243 42.059 -0.124 0.000 0.908 174 L HN 0.286 nan 8.230 nan 0.000 0.437 175 N N 0.449 119.184 118.700 0.060 0.000 2.188 175 N HA -0.122 4.619 4.740 0.001 0.000 0.184 175 N C 1.848 177.415 175.510 0.095 0.000 1.018 175 N CA 1.448 54.536 53.050 0.064 0.000 0.858 175 N CB 0.103 38.634 38.487 0.073 0.000 0.989 175 N HN 0.219 nan 8.380 nan 0.000 0.426 176 A N 0.538 123.453 122.820 0.159 0.000 1.898 176 A HA -0.030 4.291 4.320 0.001 0.000 0.216 176 A C 2.253 179.912 177.584 0.126 0.000 1.181 176 A CA 1.072 53.228 52.037 0.198 0.000 0.620 176 A CB -0.755 18.448 19.000 0.338 0.000 0.819 176 A HN 0.408 nan 8.150 nan 0.000 0.442 177 I N -0.311 120.284 120.570 0.042 0.000 2.179 177 I HA -0.302 3.869 4.170 0.001 0.000 0.242 177 I C 2.713 178.866 176.117 0.059 0.000 1.088 177 I CA 1.407 62.617 61.300 -0.150 0.000 1.357 177 I CB -0.427 37.346 38.000 -0.378 0.000 1.051 177 I HN 0.411 nan 8.210 nan 0.000 0.409 178 Q N 0.685 120.494 119.800 0.015 0.000 2.167 178 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 178 Q C 2.004 178.040 176.000 0.061 0.000 0.970 178 Q CA 0.972 56.785 55.803 0.018 0.000 0.855 178 Q CB -0.157 28.575 28.738 -0.009 0.000 0.911 178 Q HN 0.492 nan 8.270 nan 0.000 0.438 179 K N 0.439 120.890 120.400 0.085 0.000 2.365 179 K HA 0.150 4.470 4.320 0.001 0.000 0.197 179 K C 0.802 177.483 176.600 0.134 0.000 1.042 179 K CA 0.189 56.535 56.287 0.098 0.000 0.987 179 K CB 0.127 32.688 32.500 0.102 0.000 0.779 179 K HN 0.044 nan 8.250 nan 0.000 0.484 180 A N 3.996 126.909 122.820 0.154 0.000 2.462 180 A HA 0.193 4.514 4.320 0.001 0.000 0.243 180 A C -2.182 175.554 177.584 0.252 0.000 1.076 180 A CA -1.063 51.075 52.037 0.169 0.000 0.773 180 A CB -0.317 18.613 19.000 -0.118 0.000 1.010 180 A HN -0.029 nan 8.150 nan 0.000 0.493 181 P HA 0.056 nan 4.420 nan 0.000 0.267 181 P C -0.400 177.051 177.300 0.250 0.000 1.205 181 P CA 0.079 63.288 63.100 0.183 0.000 0.765 181 P CB 0.347 32.130 31.700 0.138 0.000 0.828 182 E N 1.585 121.872 120.200 0.146 0.000 2.608 182 E HA 0.114 4.465 4.350 0.001 0.000 0.259 182 E C 1.232 177.918 176.600 0.142 0.000 0.951 182 E CA 1.159 57.603 56.400 0.073 0.000 0.945 182 E CB -0.307 29.378 29.700 -0.024 0.000 0.916 182 E HN 0.828 nan 8.360 nan 0.000 0.477 183 G N 2.605 111.536 108.800 0.219 0.000 2.159 183 G HA2 -0.257 3.704 3.960 0.001 0.000 0.227 183 G HA3 -0.257 3.704 3.960 0.001 0.000 0.227 183 G C 0.300 175.302 174.900 0.170 0.000 0.986 183 G CA 0.073 45.272 45.100 0.165 0.000 0.651 183 G HN 0.464 nan 8.290 nan 0.000 0.523 184 S N -0.154 115.715 115.700 0.283 0.000 2.579 184 S HA 0.559 5.030 4.470 0.001 0.000 0.275 184 S C 0.646 175.236 174.600 -0.018 0.000 1.345 184 S CA 0.071 58.300 58.200 0.048 0.000 1.031 184 S CB 0.965 64.128 63.200 -0.061 0.000 0.892 184 S HN 0.393 nan 8.310 nan 0.000 0.529 185 I N 2.363 122.822 120.570 -0.186 0.000 2.315 185 I HA 0.315 4.486 4.170 0.001 0.000 0.291 185 I C -0.993 174.971 176.117 -0.254 0.000 1.006 185 I CA -0.120 61.030 61.300 -0.250 0.000 1.265 185 I CB 0.555 38.219 38.000 -0.561 0.000 1.387 185 I HN 0.409 nan 8.210 nan 0.000 0.475 186 F N 5.789 125.629 119.950 -0.184 0.000 2.402 186 F HA 0.353 4.881 4.527 0.001 0.000 0.355 186 F C 0.039 175.788 175.800 -0.085 0.000 1.123 186 F CA -0.726 57.212 58.000 -0.104 0.000 1.021 186 F CB 1.556 40.458 39.000 -0.163 0.000 1.160 186 F HN 0.037 nan 8.300 nan 0.000 0.451 187 V N 6.257 126.194 119.914 0.040 0.000 2.387 187 V HA 0.195 4.316 4.120 0.001 0.000 0.260 187 V C 0.169 176.356 176.094 0.156 0.000 1.054 187 V CA -0.324 61.965 62.300 -0.019 0.000 0.967 187 V CB -0.042 31.642 31.823 -0.233 0.000 1.036 187 V HN 0.499 nan 8.190 nan 0.000 0.481 188 L N 4.910 126.201 121.223 0.113 0.000 2.334 188 L HA 0.561 4.901 4.340 0.001 0.000 0.275 188 L C 0.195 177.251 176.870 0.310 0.000 1.036 188 L CA -0.656 54.373 54.840 0.316 0.000 0.807 188 L CB 1.123 43.280 42.059 0.163 0.000 1.231 188 L HN 0.536 nan 8.230 nan 0.000 0.438 189 H N 1.513 120.882 119.070 0.498 0.000 2.640 189 H HA 0.148 4.705 4.556 0.001 0.000 0.297 189 H C 0.491 176.177 175.328 0.596 0.000 1.073 189 H CA -0.403 55.909 56.048 0.440 0.000 1.305 189 H CB 1.633 31.578 29.762 0.305 0.000 1.404 189 H HN 0.728 nan 8.280 nan 0.000 0.459 190 S N 2.576 118.595 115.700 0.532 0.000 2.365 190 S HA -0.140 4.331 4.470 0.001 0.000 0.225 190 S C 1.193 176.031 174.600 0.396 0.000 1.039 190 S CA 1.461 59.888 58.200 0.379 0.000 1.033 190 S CB -0.067 63.240 63.200 0.177 0.000 0.887 190 S HN 0.854 nan 8.310 nan 0.000 0.447 191 C N -3.004 116.551 119.300 0.425 0.000 3.284 191 C HA 0.810 5.271 4.460 0.001 0.000 0.348 191 C C 0.063 175.269 174.990 0.360 0.000 1.448 191 C CA -1.135 58.123 59.018 0.400 0.000 1.223 191 C CB 0.889 28.795 27.740 0.277 0.000 1.588 191 C HN 1.059 nan 8.230 nan 0.000 0.451 192 A N 0.387 123.363 122.820 0.261 0.000 2.261 192 A HA -0.182 4.139 4.320 0.001 0.000 0.282 192 A C 0.134 177.770 177.584 0.086 0.000 1.403 192 A CA 1.551 53.643 52.037 0.091 0.000 0.753 192 A CB -2.363 16.576 19.000 -0.101 0.000 1.125 192 A HN 2.212 nan 8.150 nan 0.000 0.358 193 H N 0.619 119.749 119.070 0.101 0.000 3.140 193 H HA 0.270 4.827 4.556 0.001 0.000 0.316 193 H C 0.529 175.783 175.328 -0.123 0.000 0.986 193 H CA 1.571 57.596 56.048 -0.037 0.000 1.397 193 H CB 0.363 30.077 29.762 -0.080 0.000 1.377 193 H HN 0.626 nan 8.280 nan 0.000 0.585 194 N N 5.729 124.155 118.700 -0.457 0.000 2.392 194 N HA 0.172 4.913 4.740 0.001 0.000 0.283 194 N C -2.167 173.048 175.510 -0.493 0.000 1.003 194 N CA -2.404 50.483 53.050 -0.271 0.000 0.892 194 N CB 1.850 40.312 38.487 -0.041 0.000 1.193 194 N HN 0.447 nan 8.380 nan 0.000 0.487 195 P HA 0.036 nan 4.420 nan 0.000 0.238 195 P C 1.003 177.956 177.300 -0.578 0.000 1.183 195 P CA 0.612 63.393 63.100 -0.532 0.000 0.813 195 P CB 0.241 31.622 31.700 -0.532 0.000 0.944 196 T N -2.791 111.303 114.554 -0.766 0.000 2.759 196 T HA -0.028 4.323 4.350 0.001 0.000 0.269 196 T C 1.765 176.340 174.700 -0.207 0.000 1.042 196 T CA 1.834 63.427 62.100 -0.844 0.000 1.140 196 T CB -1.647 66.720 68.868 -0.835 0.000 0.864 196 T HN 0.239 nan 8.240 nan 0.000 0.455 197 G N 0.675 109.479 108.800 0.007 0.000 2.143 197 G HA2 -0.161 3.800 3.960 0.001 0.000 0.249 197 G HA3 -0.161 3.800 3.960 0.001 0.000 0.249 197 G C -0.217 174.776 174.900 0.155 0.000 0.981 197 G CA 0.155 45.318 45.100 0.104 0.000 0.665 197 G HN 0.892 nan 8.290 nan 0.000 0.528 198 L N 1.328 122.653 121.223 0.171 0.000 2.287 198 L HA 0.800 5.141 4.340 0.001 0.000 0.287 198 L C -0.920 176.088 176.870 0.230 0.000 1.022 198 L CA -0.948 54.021 54.840 0.215 0.000 0.814 198 L CB 1.337 43.585 42.059 0.316 0.000 1.217 198 L HN 0.052 nan 8.230 nan 0.000 0.420 199 D N 5.455 125.986 120.400 0.218 0.000 2.269 199 D HA 0.530 5.170 4.640 0.001 0.000 0.244 199 D C -2.502 173.863 176.300 0.108 0.000 0.992 199 D CA -1.336 52.828 54.000 0.273 0.000 0.894 199 D CB 1.526 42.537 40.800 0.352 0.000 1.248 199 D HN 0.336 nan 8.370 nan 0.000 0.468 200 P HA 0.160 nan 4.420 nan 0.000 0.280 200 P C 0.007 177.266 177.300 -0.067 0.000 1.244 200 P CA -0.245 62.691 63.100 -0.273 0.000 0.784 200 P CB 0.677 31.845 31.700 -0.887 0.000 0.913 201 T N 1.043 115.592 114.554 -0.008 0.000 2.748 201 T HA 0.030 4.381 4.350 0.001 0.000 0.304 201 T C 1.570 176.387 174.700 0.195 0.000 1.041 201 T CA 0.068 62.221 62.100 0.088 0.000 1.033 201 T CB 0.128 69.017 68.868 0.035 0.000 0.995 201 T HN 0.257 nan 8.240 nan 0.000 0.536 202 S N 1.434 117.229 115.700 0.159 0.000 2.387 202 S HA -0.138 4.333 4.470 0.001 0.000 0.230 202 S C 1.910 176.668 174.600 0.264 0.000 1.035 202 S CA 1.699 59.994 58.200 0.159 0.000 1.014 202 S CB -0.384 62.640 63.200 -0.294 0.000 0.836 202 S HN 0.722 nan 8.310 nan 0.000 0.466 203 E N 1.318 121.595 120.200 0.128 0.000 2.106 203 E HA -0.087 4.264 4.350 0.001 0.000 0.192 203 E C 2.251 178.909 176.600 0.098 0.000 0.984 203 E CA 0.870 57.333 56.400 0.104 0.000 0.806 203 E CB -0.191 29.534 29.700 0.043 0.000 0.750 203 E HN 0.561 nan 8.360 nan 0.000 0.458 204 Q N -1.020 118.816 119.800 0.061 0.000 2.123 204 Q HA -0.101 4.240 4.340 0.001 0.000 0.199 204 Q C 1.770 177.766 176.000 -0.006 0.000 0.966 204 Q CA 0.945 56.726 55.803 -0.036 0.000 0.845 204 Q CB -0.215 28.444 28.738 -0.131 0.000 0.907 204 Q HN 0.416 nan 8.270 nan 0.000 0.439 205 W N 0.191 121.560 121.300 0.115 0.000 2.363 205 W HA -0.186 4.474 4.660 0.001 0.000 0.296 205 W C 2.101 178.662 176.519 0.069 0.000 1.212 205 W CA 0.472 57.899 57.345 0.137 0.000 1.260 205 W CB 0.025 29.655 29.460 0.284 0.000 1.131 205 W HN -0.069 nan 8.180 nan 0.000 0.530 206 V N 0.284 120.400 119.914 0.336 0.000 2.332 206 V HA -0.358 3.763 4.120 0.001 0.000 0.248 206 V C 2.029 178.175 176.094 0.087 0.000 1.055 206 V CA 2.039 64.452 62.300 0.188 0.000 1.038 206 V CB -0.899 31.019 31.823 0.158 0.000 0.651 206 V HN 0.289 nan 8.190 nan 0.000 0.450 207 Q N -0.656 119.164 119.800 0.035 0.000 2.083 207 Q HA -0.095 4.246 4.340 0.001 0.000 0.198 207 Q C 2.261 178.190 176.000 -0.120 0.000 0.969 207 Q CA 1.567 57.340 55.803 -0.051 0.000 0.838 207 Q CB -0.192 28.494 28.738 -0.086 0.000 0.900 207 Q HN 0.574 nan 8.270 nan 0.000 0.436 208 I N -0.004 120.473 120.570 -0.155 0.000 2.226 208 I HA -0.252 3.919 4.170 0.001 0.000 0.245 208 I C 2.182 178.223 176.117 -0.127 0.000 1.100 208 I CA 0.854 61.976 61.300 -0.297 0.000 1.374 208 I CB -0.211 37.557 38.000 -0.387 0.000 1.057 208 I HN 0.027 nan 8.210 nan 0.000 0.413 209 V N 0.687 120.632 119.914 0.053 0.000 2.358 209 V HA -0.280 3.841 4.120 0.001 0.000 0.246 209 V C 1.944 178.033 176.094 -0.008 0.000 1.047 209 V CA 2.019 64.357 62.300 0.063 0.000 1.035 209 V CB -0.637 31.258 31.823 0.120 0.000 0.658 209 V HN 0.373 nan 8.190 nan 0.000 0.452 210 D N 0.417 120.804 120.400 -0.021 0.000 2.144 210 D HA -0.106 4.534 4.640 0.001 0.000 0.199 210 D C 2.181 178.434 176.300 -0.078 0.000 0.984 210 D CA 1.513 55.489 54.000 -0.039 0.000 0.834 210 D CB -0.296 40.485 40.800 -0.032 0.000 0.955 210 D HN 0.429 nan 8.370 nan 0.000 0.465 211 A N 0.221 122.971 122.820 -0.117 0.000 1.898 211 A HA -0.104 4.217 4.320 0.001 0.000 0.216 211 A C 2.263 179.746 177.584 -0.169 0.000 1.181 211 A CA 0.803 52.748 52.037 -0.153 0.000 0.620 211 A CB -0.635 18.241 19.000 -0.206 0.000 0.819 211 A HN 0.201 nan 8.150 nan 0.000 0.442 212 I N -0.359 120.111 120.570 -0.167 0.000 2.315 212 I HA -0.249 3.922 4.170 0.001 0.000 0.248 212 I C 2.929 178.982 176.117 -0.108 0.000 1.117 212 I CA 0.924 62.147 61.300 -0.129 0.000 1.404 212 I CB -0.243 37.683 38.000 -0.123 0.000 1.071 212 I HN 0.367 nan 8.210 nan 0.000 0.419 213 A N 0.016 122.791 122.820 -0.076 0.000 1.898 213 A HA -0.180 4.140 4.320 0.001 0.000 0.216 213 A C 2.459 179.988 177.584 -0.092 0.000 1.181 213 A CA 2.044 54.047 52.037 -0.057 0.000 0.620 213 A CB -0.672 18.310 19.000 -0.030 0.000 0.819 213 A HN 0.371 nan 8.150 nan 0.000 0.442 214 S N -0.207 115.426 115.700 -0.112 0.000 2.399 214 S HA -0.074 4.397 4.470 0.001 0.000 0.231 214 S C 1.603 176.102 174.600 -0.169 0.000 1.022 214 S CA 1.238 59.368 58.200 -0.117 0.000 0.983 214 S CB -0.068 63.069 63.200 -0.106 0.000 0.803 214 S HN 0.471 nan 8.310 nan 0.000 0.480 215 K N 0.940 121.168 120.400 -0.288 0.000 2.374 215 K HA 0.248 4.569 4.320 0.001 0.000 0.196 215 K C -0.138 176.172 176.600 -0.482 0.000 1.023 215 K CA -0.047 55.958 56.287 -0.471 0.000 1.103 215 K CB -0.239 31.747 32.500 -0.858 0.000 0.848 215 K HN 0.408 nan 8.250 nan 0.000 0.528 216 N N 1.245 119.785 118.700 -0.267 0.000 2.747 216 N HA -0.162 4.579 4.740 0.001 0.000 0.249 216 N C -0.507 174.974 175.510 -0.049 0.000 1.107 216 N CA 0.323 53.300 53.050 -0.123 0.000 0.707 216 N CB -0.950 37.490 38.487 -0.078 0.000 1.054 216 N HN 0.289 nan 8.380 nan 0.000 0.555 217 H N 0.398 119.462 119.070 -0.009 0.000 2.607 217 H HA 0.345 4.902 4.556 0.001 0.000 0.367 217 H C 0.885 176.244 175.328 0.051 0.000 1.181 217 H CA 0.061 56.123 56.048 0.024 0.000 1.402 217 H CB 0.622 30.370 29.762 -0.023 0.000 1.474 217 H HN 0.141 nan 8.280 nan 0.000 0.596 218 I N 1.311 122.018 120.570 0.228 0.000 2.336 218 I HA 0.304 4.475 4.170 0.001 0.000 0.292 218 I C 0.336 176.548 176.117 0.158 0.000 0.991 218 I CA -0.733 60.679 61.300 0.186 0.000 1.227 218 I CB 1.215 39.296 38.000 0.134 0.000 1.366 218 I HN 0.456 nan 8.210 nan 0.000 0.466 219 A N 7.785 130.709 122.820 0.173 0.000 2.274 219 A HA 0.666 4.987 4.320 0.001 0.000 0.309 219 A C -0.776 176.868 177.584 0.100 0.000 1.226 219 A CA -0.424 51.637 52.037 0.040 0.000 0.853 219 A CB 0.788 19.772 19.000 -0.027 0.000 1.146 219 A HN 0.761 nan 8.150 nan 0.000 0.518 220 L N 3.216 124.419 121.223 -0.034 0.000 2.345 220 L HA 0.608 4.948 4.340 0.001 0.000 0.274 220 L C -1.674 175.192 176.870 -0.006 0.000 0.999 220 L CA -0.551 54.358 54.840 0.114 0.000 0.849 220 L CB 0.514 42.633 42.059 0.101 0.000 1.220 220 L HN 0.651 nan 8.230 nan 0.000 0.422 221 F N 3.058 123.111 119.950 0.170 0.000 2.375 221 F HA 0.216 4.743 4.527 0.001 0.000 0.362 221 F C 0.533 176.384 175.800 0.085 0.000 1.129 221 F CA -0.405 57.659 58.000 0.107 0.000 1.154 221 F CB 0.657 39.672 39.000 0.025 0.000 1.205 221 F HN 0.438 nan 8.300 nan 0.000 0.513 222 D N 3.032 123.555 120.400 0.204 0.000 2.374 222 D HA 0.096 4.737 4.640 0.001 0.000 0.240 222 D C -0.337 176.035 176.300 0.120 0.000 1.229 222 D CA -0.029 54.050 54.000 0.133 0.000 0.895 222 D CB 0.590 41.436 40.800 0.076 0.000 1.046 222 D HN 0.370 nan 8.370 nan 0.000 0.498 223 T N 3.541 118.140 114.554 0.075 0.000 3.262 223 T HA 0.490 4.841 4.350 0.001 0.000 0.374 223 T C 0.855 175.512 174.700 -0.072 0.000 1.504 223 T CA -0.524 61.590 62.100 0.024 0.000 1.158 223 T CB 1.066 69.910 68.868 -0.040 0.000 1.157 223 T HN 0.380 nan 8.240 nan 0.000 0.644 224 A N 1.437 124.199 122.820 -0.098 0.000 2.390 224 A HA 0.354 4.675 4.320 0.001 0.000 0.232 224 A C 0.387 177.665 177.584 -0.509 0.000 1.233 224 A CA 0.028 51.859 52.037 -0.343 0.000 0.907 224 A CB 0.048 18.740 19.000 -0.513 0.000 0.967 224 A HN 0.702 nan 8.150 nan 0.000 0.512 225 Y N -0.315 120.001 120.300 0.027 0.000 2.721 225 Y HA 0.276 4.826 4.550 0.001 0.000 0.251 225 Y C 0.604 176.594 175.900 0.151 0.000 1.136 225 Y CA -0.770 57.399 58.100 0.115 0.000 1.142 225 Y CB 0.162 38.680 38.460 0.096 0.000 1.212 225 Y HN 0.317 nan 8.280 nan 0.000 0.565 226 Q N 1.038 120.928 119.800 0.151 0.000 2.244 226 Q HA 0.309 4.650 4.340 0.001 0.000 0.278 226 Q C 1.016 177.040 176.000 0.040 0.000 1.093 226 Q CA 1.469 57.317 55.803 0.074 0.000 0.916 226 Q CB 0.196 28.922 28.738 -0.019 0.000 1.159 226 Q HN 0.827 nan 8.270 nan 0.000 0.384 227 G N 3.356 112.158 108.800 0.004 0.000 2.231 227 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 227 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 227 G C 0.155 174.937 174.900 -0.198 0.000 0.996 227 G CA -0.041 44.963 45.100 -0.159 0.000 0.645 227 G HN 0.637 nan 8.290 nan 0.000 0.498 228 F N 1.206 121.168 119.950 0.020 0.000 2.582 228 F HA 0.539 5.067 4.527 0.001 0.000 0.290 228 F C 2.678 178.482 175.800 0.007 0.000 1.115 228 F CA 1.514 59.529 58.000 0.026 0.000 1.445 228 F CB 0.016 39.079 39.000 0.105 0.000 1.126 228 F HN 0.274 nan 8.300 nan 0.000 0.574 229 A N -0.159 122.784 122.820 0.204 0.000 1.841 229 A HA -0.178 4.143 4.320 0.001 0.000 0.214 229 A C 2.124 179.762 177.584 0.090 0.000 1.195 229 A CA 2.541 54.663 52.037 0.141 0.000 0.611 229 A CB -1.261 17.834 19.000 0.159 0.000 0.835 229 A HN 0.338 nan 8.150 nan 0.000 0.443 230 T N -5.568 109.017 114.554 0.052 0.000 3.010 230 T HA 0.443 4.794 4.350 0.001 0.000 0.257 230 T C 1.302 175.983 174.700 -0.032 0.000 1.020 230 T CA 1.063 63.173 62.100 0.017 0.000 0.938 230 T CB 0.470 69.344 68.868 0.010 0.000 1.049 230 T HN 1.829 nan 8.240 nan 0.000 0.522 231 G N 1.362 110.122 108.800 -0.068 0.000 2.162 231 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 231 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 231 G C -0.304 174.495 174.900 -0.167 0.000 0.976 231 G CA 0.189 45.200 45.100 -0.148 0.000 0.655 231 G HN 0.794 nan 8.290 nan 0.000 0.533 232 D N -0.368 119.952 120.400 -0.133 0.000 2.593 232 D HA 0.540 5.181 4.640 0.001 0.000 0.251 232 D C 1.593 177.806 176.300 -0.145 0.000 1.140 232 D CA -0.788 53.120 54.000 -0.154 0.000 0.855 232 D CB 0.988 41.722 40.800 -0.110 0.000 1.267 232 D HN -0.017 nan 8.370 nan 0.000 0.532 233 L N 2.394 123.495 121.223 -0.204 0.000 2.012 233 L HA -0.150 4.190 4.340 0.001 0.000 0.210 233 L C 1.434 178.250 176.870 -0.091 0.000 1.073 233 L CA 1.145 55.892 54.840 -0.155 0.000 0.748 233 L CB -0.113 41.841 42.059 -0.174 0.000 0.891 233 L HN 0.492 nan 8.230 nan 0.000 0.431 234 D N -0.151 120.194 120.400 -0.092 0.000 2.097 234 D HA -0.194 4.447 4.640 0.001 0.000 0.197 234 D C 2.126 178.416 176.300 -0.017 0.000 0.984 234 D CA 1.138 55.109 54.000 -0.048 0.000 0.826 234 D CB -0.027 40.745 40.800 -0.046 0.000 0.973 234 D HN 0.094 nan 8.370 nan 0.000 0.460 235 K N 0.822 121.207 120.400 -0.026 0.000 2.103 235 K HA -0.136 4.185 4.320 0.001 0.000 0.207 235 K C 1.236 177.860 176.600 0.039 0.000 1.048 235 K CA 1.225 57.512 56.287 0.001 0.000 0.930 235 K CB 0.029 32.517 32.500 -0.021 0.000 0.716 235 K HN -0.071 nan 8.250 nan 0.000 0.444 236 D N -0.813 119.598 120.400 0.018 0.000 2.317 236 D HA 0.014 4.655 4.640 0.001 0.000 0.211 236 D C 0.871 177.178 176.300 0.012 0.000 0.966 236 D CA 0.916 54.943 54.000 0.045 0.000 0.876 236 D CB 0.207 41.030 40.800 0.039 0.000 0.927 236 D HN 0.299 nan 8.370 nan 0.000 0.519 237 A N -0.467 122.334 122.820 -0.031 0.000 2.307 237 A HA 0.013 4.334 4.320 0.001 0.000 0.218 237 A C 1.544 179.031 177.584 -0.161 0.000 1.228 237 A CA -0.301 51.661 52.037 -0.124 0.000 0.857 237 A CB -0.517 18.403 19.000 -0.133 0.000 0.897 237 A HN 0.197 nan 8.150 nan 0.000 0.495 238 Y N 1.014 121.206 120.300 -0.179 0.000 2.053 238 Y HA -0.292 4.259 4.550 0.001 0.000 0.277 238 Y C 2.473 178.176 175.900 -0.329 0.000 1.159 238 Y CA 1.969 59.957 58.100 -0.188 0.000 1.125 238 Y CB -0.576 37.825 38.460 -0.098 0.000 0.969 238 Y HN 0.335 nan 8.280 nan 0.000 0.492 239 A N -0.614 121.813 122.820 -0.655 0.000 1.908 239 A HA -0.167 4.154 4.320 0.001 0.000 0.218 239 A C 2.343 179.306 177.584 -1.035 0.000 1.181 239 A CA 2.190 53.592 52.037 -1.058 0.000 0.627 239 A CB -1.358 16.630 19.000 -1.687 0.000 0.818 239 A HN 0.384 nan 8.150 nan 0.000 0.445 240 V N 0.243 119.497 119.914 -1.099 0.000 2.358 240 V HA -0.157 3.964 4.120 0.001 0.000 0.246 240 V C 1.238 176.891 176.094 -0.735 0.000 1.047 240 V CA 1.227 62.707 62.300 -1.367 0.000 1.035 240 V CB -0.790 30.456 31.823 -0.962 0.000 0.658 240 V HN 0.473 nan 8.190 nan 0.000 0.452 241 R N 0.763 120.960 120.500 -0.504 0.000 2.399 241 R HA 0.182 4.523 4.340 0.001 0.000 0.324 241 R C 0.944 177.078 176.300 -0.278 0.000 1.030 241 R CA 0.862 56.793 56.100 -0.282 0.000 0.984 241 R CB 0.034 30.215 30.300 -0.199 0.000 0.961 241 R HN 0.612 nan 8.270 nan 0.000 0.433 242 E N 1.702 121.896 120.200 -0.009 0.000 3.430 242 E HA -0.200 4.150 4.350 0.001 0.000 0.127 242 E C 0.322 176.920 176.600 -0.003 0.000 0.661 242 E CA 0.279 56.671 56.400 -0.014 0.000 3.042 242 E CB -0.915 28.765 29.700 -0.034 0.000 1.209 242 E HN 0.460 nan 8.360 nan 0.000 0.765 243 K N 0.895 121.295 120.400 -0.001 0.000 2.288 243 K HA 0.124 4.444 4.320 0.001 0.000 0.201 243 K C 1.795 178.408 176.600 0.021 0.000 1.048 243 K CA 1.193 57.485 56.287 0.008 0.000 0.956 243 K CB 0.157 32.661 32.500 0.007 0.000 0.746 243 K HN 0.283 nan 8.250 nan 0.000 0.461 244 L N 0.797 122.045 121.223 0.041 0.000 2.607 244 L HA 0.028 4.369 4.340 0.001 0.000 0.228 244 L C 1.981 178.878 176.870 0.044 0.000 1.123 244 L CA -0.023 54.850 54.840 0.054 0.000 0.890 244 L CB 0.011 42.130 42.059 0.099 0.000 1.103 244 L HN 0.129 nan 8.230 nan 0.000 0.468 245 S N -0.897 114.819 115.700 0.026 0.000 2.440 245 S HA -0.175 4.295 4.470 0.001 0.000 0.238 245 S C 1.751 176.356 174.600 0.007 0.000 1.010 245 S CA 1.649 59.856 58.200 0.011 0.000 0.972 245 S CB -0.595 62.603 63.200 -0.004 0.000 0.774 245 S HN 0.557 nan 8.310 nan 0.000 0.501 246 T N -2.335 112.225 114.554 0.009 0.000 3.044 246 T HA 0.396 4.747 4.350 0.001 0.000 0.260 246 T C 1.278 175.983 174.700 0.009 0.000 1.019 246 T CA 0.231 62.334 62.100 0.005 0.000 0.921 246 T CB 0.569 69.437 68.868 -0.000 0.000 1.053 246 T HN 0.331 nan 8.240 nan 0.000 0.533 247 V N 0.752 120.677 119.914 0.017 0.000 2.911 247 V HA 0.496 4.616 4.120 0.001 0.000 0.237 247 V C 0.163 176.279 176.094 0.036 0.000 1.156 247 V CA 1.219 63.529 62.300 0.018 0.000 1.180 247 V CB 0.762 32.589 31.823 0.007 0.000 0.932 247 V HN 0.710 nan 8.190 nan 0.000 0.483 248 S N -0.200 115.537 115.700 0.062 0.000 2.547 248 S HA 0.671 5.141 4.470 0.001 0.000 0.270 248 S C -3.363 171.315 174.600 0.129 0.000 1.150 248 S CA -1.186 57.072 58.200 0.098 0.000 0.850 248 S CB 1.300 64.573 63.200 0.122 0.000 1.118 248 S HN 0.193 nan 8.310 nan 0.000 0.461 249 P HA 0.323 nan 4.420 nan 0.000 0.271 249 P C -0.974 176.479 177.300 0.256 0.000 1.220 249 P CA -0.385 62.797 63.100 0.137 0.000 0.768 249 P CB 0.559 32.340 31.700 0.136 0.000 0.848 250 V N 5.229 125.248 119.914 0.174 0.000 2.383 250 V HA 0.294 4.415 4.120 0.001 0.000 0.275 250 V C -0.043 176.208 176.094 0.262 0.000 1.036 250 V CA -0.271 62.220 62.300 0.318 0.000 0.889 250 V CB -0.136 31.874 31.823 0.312 0.000 0.985 250 V HN 0.341 nan 8.190 nan 0.000 0.459 251 F N 3.797 123.900 119.950 0.255 0.000 2.408 251 F HA 0.591 5.119 4.527 0.001 0.000 0.344 251 F C 0.214 176.165 175.800 0.252 0.000 1.112 251 F CA -0.735 57.402 58.000 0.228 0.000 1.096 251 F CB 1.689 40.838 39.000 0.249 0.000 1.129 251 F HN 0.167 nan 8.300 nan 0.000 0.486 252 V N 2.987 123.093 119.914 0.321 0.000 2.409 252 V HA 0.261 4.382 4.120 0.001 0.000 0.290 252 V C -0.804 175.390 176.094 0.167 0.000 1.017 252 V CA -0.845 61.582 62.300 0.213 0.000 0.841 252 V CB 1.380 33.217 31.823 0.023 0.000 1.003 252 V HN 0.846 nan 8.190 nan 0.000 0.426 253 C N 5.074 124.477 119.300 0.172 0.000 2.223 253 C HA 0.498 4.959 4.460 0.001 0.000 0.324 253 C C 0.334 175.354 174.990 0.050 0.000 1.196 253 C CA -0.556 58.542 59.018 0.134 0.000 1.628 253 C CB -0.159 27.686 27.740 0.175 0.000 2.229 253 C HN 0.901 nan 8.230 nan 0.000 0.486 254 Q N 2.330 122.135 119.800 0.009 0.000 2.293 254 Q HA 0.536 4.877 4.340 0.001 0.000 0.261 254 Q C -0.462 175.465 176.000 -0.121 0.000 0.960 254 Q CA 0.104 55.847 55.803 -0.100 0.000 0.882 254 Q CB 1.357 30.016 28.738 -0.132 0.000 1.275 254 Q HN 0.762 nan 8.270 nan 0.000 0.445 255 S N 3.144 118.706 115.700 -0.230 0.000 2.513 255 S HA 0.523 4.994 4.470 0.001 0.000 0.299 255 S C -0.727 173.676 174.600 -0.327 0.000 1.087 255 S CA -0.547 57.546 58.200 -0.179 0.000 1.012 255 S CB 0.619 63.726 63.200 -0.156 0.000 1.044 255 S HN 0.660 nan 8.310 nan 0.000 0.485 256 F N 2.550 122.474 119.950 -0.043 0.000 2.653 256 F HA 0.382 4.910 4.527 0.001 0.000 0.304 256 F C 2.037 177.772 175.800 -0.109 0.000 1.092 256 F CA 0.141 58.118 58.000 -0.038 0.000 1.279 256 F CB -0.023 38.936 39.000 -0.068 0.000 1.044 256 F HN 0.748 nan 8.300 nan 0.000 0.564 257 A N 0.545 123.337 122.820 -0.047 0.000 1.908 257 A HA -0.219 4.102 4.320 0.001 0.000 0.218 257 A C 2.086 179.270 177.584 -0.666 0.000 1.181 257 A CA 1.991 53.871 52.037 -0.261 0.000 0.627 257 A CB -0.249 18.658 19.000 -0.156 0.000 0.818 257 A HN 0.306 nan 8.150 nan 0.000 0.445 258 K N -0.200 119.973 120.400 -0.379 0.000 2.172 258 K HA -0.016 4.305 4.320 0.001 0.000 0.203 258 K C 1.753 178.540 176.600 0.311 0.000 1.040 258 K CA 0.948 57.113 56.287 -0.203 0.000 0.974 258 K CB -0.256 32.114 32.500 -0.218 0.000 0.857 258 K HN 0.595 nan 8.250 nan 0.000 0.464 259 N N 1.183 120.109 118.700 0.377 0.000 2.289 259 N HA -0.107 4.634 4.740 0.001 0.000 0.184 259 N C 1.200 177.032 175.510 0.536 0.000 1.016 259 N CA 1.665 54.959 53.050 0.407 0.000 0.872 259 N CB -0.243 38.425 38.487 0.301 0.000 0.973 259 N HN 0.145 nan 8.380 nan 0.000 0.433 260 A N -1.096 121.989 122.820 0.443 0.000 2.390 260 A HA 0.585 4.906 4.320 0.001 0.000 0.232 260 A C 1.461 179.122 177.584 0.130 0.000 1.233 260 A CA 0.263 52.500 52.037 0.334 0.000 0.907 260 A CB -0.435 18.647 19.000 0.138 0.000 0.967 260 A HN 0.541 nan 8.150 nan 0.000 0.512 261 G N -0.341 108.490 108.800 0.051 0.000 2.225 261 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 261 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 261 G C 0.740 175.628 174.900 -0.020 0.000 1.024 261 G CA 0.740 45.828 45.100 -0.020 0.000 0.784 261 G HN 0.246 nan 8.290 nan 0.000 0.507 262 M N -1.664 117.880 119.600 -0.093 0.000 2.492 262 M HA 0.126 4.606 4.480 0.001 0.000 0.262 262 M C 2.115 178.475 176.300 0.101 0.000 1.090 262 M CA 0.755 56.063 55.300 0.013 0.000 1.110 262 M CB -1.173 31.430 32.600 0.006 0.000 1.407 262 M HN 0.448 nan 8.290 nan 0.000 0.470 263 Y N 0.437 120.816 120.300 0.131 0.000 1.810 263 Y HA -0.395 4.156 4.550 0.001 0.000 0.241 263 Y C 2.140 178.119 175.900 0.132 0.000 0.788 263 Y CA 2.103 60.280 58.100 0.129 0.000 1.597 263 Y CB -2.124 36.414 38.460 0.131 0.000 0.618 263 Y HN 0.340 nan 8.280 nan 0.000 0.728 264 G N -0.538 108.461 108.800 0.331 0.000 2.776 264 G HA2 -0.049 3.912 3.960 0.001 0.000 0.209 264 G HA3 -0.049 3.912 3.960 0.001 0.000 0.209 264 G C 1.116 176.123 174.900 0.178 0.000 1.145 264 G CA 0.814 46.051 45.100 0.229 0.000 0.791 264 G HN 0.486 nan 8.290 nan 0.000 0.530 265 E N 0.552 120.853 120.200 0.168 0.000 2.442 265 E HA 0.014 4.365 4.350 0.001 0.000 0.195 265 E C 0.474 177.147 176.600 0.121 0.000 1.030 265 E CA -0.108 56.380 56.400 0.146 0.000 0.869 265 E CB 0.159 29.939 29.700 0.133 0.000 0.857 265 E HN 0.174 nan 8.360 nan 0.000 0.505 266 R N -0.061 120.514 120.500 0.124 0.000 3.084 266 R HA -0.122 4.219 4.340 0.001 0.000 0.258 266 R C -0.760 175.601 176.300 0.102 0.000 0.914 266 R CA 0.213 56.383 56.100 0.115 0.000 0.646 266 R CB -3.092 27.273 30.300 0.109 0.000 1.330 266 R HN -0.067 nan 8.270 nan 0.000 0.465 267 V N 0.195 120.172 119.914 0.105 0.000 2.384 267 V HA 0.892 5.013 4.120 0.001 0.000 0.287 267 V C 1.124 177.353 176.094 0.225 0.000 1.020 267 V CA 0.161 62.525 62.300 0.106 0.000 0.850 267 V CB 2.028 33.862 31.823 0.019 0.000 0.987 267 V HN 0.719 nan 8.190 nan 0.000 0.436 268 G N 2.936 111.866 108.800 0.217 0.000 2.600 268 G HA2 0.826 4.787 3.960 0.001 0.000 0.293 268 G HA3 0.826 4.787 3.960 0.001 0.000 0.293 268 G C -1.479 173.546 174.900 0.208 0.000 1.408 268 G CA -0.130 45.126 45.100 0.259 0.000 0.782 268 G HN 1.267 nan 8.290 nan 0.000 0.482 269 A N 0.169 122.930 122.820 -0.098 0.000 2.538 269 A HA 0.590 4.911 4.320 0.001 0.000 0.293 269 A C -0.489 177.033 177.584 -0.103 0.000 1.065 269 A CA -0.526 51.443 52.037 -0.113 0.000 0.936 269 A CB 0.101 19.090 19.000 -0.017 0.000 1.481 269 A HN 0.782 nan 8.150 nan 0.000 0.394 270 L N 1.891 123.040 121.223 -0.124 0.000 2.473 270 L HA 0.347 4.688 4.340 0.001 0.000 0.268 270 L C 1.517 178.358 176.870 -0.049 0.000 1.215 270 L CA -0.136 54.652 54.840 -0.087 0.000 0.823 270 L CB 0.743 42.750 42.059 -0.088 0.000 1.099 270 L HN 0.844 nan 8.230 nan 0.000 0.483 271 T N -0.729 113.812 114.554 -0.021 0.000 2.813 271 T HA 0.161 4.512 4.350 0.001 0.000 0.297 271 T C -0.028 174.661 174.700 -0.019 0.000 1.036 271 T CA -0.881 61.215 62.100 -0.008 0.000 1.044 271 T CB 0.456 69.330 68.868 0.009 0.000 0.993 271 T HN 0.393 nan 8.240 nan 0.000 0.535 272 K N 2.802 123.193 120.400 -0.015 0.000 2.338 272 K HA 0.252 4.573 4.320 0.001 0.000 0.290 272 K C 0.173 176.765 176.600 -0.013 0.000 1.069 272 K CA -0.219 56.057 56.287 -0.019 0.000 0.941 272 K CB 0.205 32.695 32.500 -0.017 0.000 1.023 272 K HN 0.778 nan 8.250 nan 0.000 0.477 273 Q N 0.528 120.319 119.800 -0.016 0.000 2.545 273 Q HA 0.335 4.676 4.340 0.001 0.000 0.273 273 Q C -0.646 175.346 176.000 -0.013 0.000 0.975 273 Q CA -0.845 54.952 55.803 -0.011 0.000 0.876 273 Q CB 1.103 29.838 28.738 -0.005 0.000 1.472 273 Q HN 0.409 nan 8.270 nan 0.000 0.389 274 A N 0.895 123.708 122.820 -0.010 0.000 2.216 274 A HA -0.153 4.168 4.320 0.001 0.000 0.214 274 A C 1.654 179.232 177.584 -0.010 0.000 1.160 274 A CA 1.541 53.572 52.037 -0.011 0.000 0.725 274 A CB -0.288 18.707 19.000 -0.008 0.000 0.784 274 A HN 0.755 nan 8.150 nan 0.000 0.472 275 Q N -0.292 119.503 119.800 -0.008 0.000 2.451 275 Q HA -0.045 4.296 4.340 0.001 0.000 0.206 275 Q C 1.006 176.999 176.000 -0.011 0.000 0.947 275 Q CA 0.276 56.075 55.803 -0.006 0.000 0.937 275 Q CB -0.052 28.685 28.738 -0.001 0.000 1.025 275 Q HN 0.586 nan 8.270 nan 0.000 0.511 276 N N 1.596 120.286 118.700 -0.016 0.000 2.348 276 N HA -0.200 4.541 4.740 0.001 0.000 0.185 276 N C 1.283 176.779 175.510 -0.025 0.000 1.019 276 N CA 1.412 54.447 53.050 -0.024 0.000 0.880 276 N CB -0.073 38.394 38.487 -0.033 0.000 0.965 276 N HN 0.473 nan 8.380 nan 0.000 0.437 277 K N -0.125 120.263 120.400 -0.020 0.000 2.152 277 K HA -0.099 4.222 4.320 0.001 0.000 0.206 277 K C 1.578 178.168 176.600 -0.016 0.000 1.048 277 K CA 1.774 58.050 56.287 -0.019 0.000 0.933 277 K CB -0.319 32.172 32.500 -0.015 0.000 0.721 277 K HN 0.248 nan 8.250 nan 0.000 0.447 278 T N -1.718 112.828 114.554 -0.013 0.000 3.000 278 T HA 0.187 4.538 4.350 0.001 0.000 0.248 278 T C 1.943 176.636 174.700 -0.012 0.000 1.034 278 T CA -0.278 61.816 62.100 -0.011 0.000 1.060 278 T CB 0.027 68.891 68.868 -0.006 0.000 0.983 278 T HN -0.000 nan 8.240 nan 0.000 0.482 279 I N 2.135 122.696 120.570 -0.015 0.000 2.179 279 I HA -0.030 4.141 4.170 0.001 0.000 0.242 279 I C 2.545 178.647 176.117 -0.026 0.000 1.088 279 I CA 1.388 62.678 61.300 -0.016 0.000 1.357 279 I CB -1.021 36.971 38.000 -0.014 0.000 1.051 279 I HN 0.318 nan 8.210 nan 0.000 0.409 280 K N 1.062 121.441 120.400 -0.034 0.000 2.009 280 K HA -0.176 4.145 4.320 0.001 0.000 0.210 280 K C -0.412 176.166 176.600 -0.037 0.000 1.049 280 K CA 1.938 58.197 56.287 -0.047 0.000 0.929 280 K CB -0.856 31.613 32.500 -0.051 0.000 0.714 280 K HN 0.168 nan 8.250 nan 0.000 0.440 281 P HA -0.091 nan 4.420 nan 0.000 0.217 281 P C 0.750 178.045 177.300 -0.008 0.000 1.150 281 P CA 1.659 64.749 63.100 -0.016 0.000 0.832 281 P CB 0.028 31.720 31.700 -0.013 0.000 0.787 282 A N -0.601 122.215 122.820 -0.007 0.000 1.898 282 A HA -0.139 4.182 4.320 0.001 0.000 0.216 282 A C 2.281 179.871 177.584 0.011 0.000 1.181 282 A CA 1.747 53.785 52.037 0.001 0.000 0.620 282 A CB -1.662 17.333 19.000 -0.008 0.000 0.819 282 A HN 0.022 nan 8.150 nan 0.000 0.442 283 V N -0.206 119.708 119.914 -0.000 0.000 2.453 283 V HA -0.179 3.942 4.120 0.001 0.000 0.247 283 V C 2.678 178.776 176.094 0.006 0.000 1.048 283 V CA 2.297 64.607 62.300 0.017 0.000 1.049 283 V CB -1.176 30.624 31.823 -0.037 0.000 0.672 283 V HN 0.602 nan 8.190 nan 0.000 0.457 284 T N 0.504 115.046 114.554 -0.019 0.000 2.788 284 T HA -0.170 4.181 4.350 0.001 0.000 0.268 284 T C 2.090 176.798 174.700 0.013 0.000 1.044 284 T CA 1.819 63.907 62.100 -0.019 0.000 1.139 284 T CB -0.331 68.521 68.868 -0.027 0.000 0.867 284 T HN 0.713 nan 8.240 nan 0.000 0.454 285 S N 1.274 116.989 115.700 0.025 0.000 2.453 285 S HA -0.081 4.390 4.470 0.001 0.000 0.231 285 S C 2.015 176.657 174.600 0.071 0.000 1.005 285 S CA 0.444 58.666 58.200 0.037 0.000 0.949 285 S CB -0.304 62.915 63.200 0.031 0.000 0.774 285 S HN 0.299 nan 8.310 nan 0.000 0.510 286 Q N 0.568 120.435 119.800 0.111 0.000 2.083 286 Q HA 0.133 4.474 4.340 0.001 0.000 0.198 286 Q C 2.103 178.221 176.000 0.196 0.000 0.969 286 Q CA 0.781 56.706 55.803 0.203 0.000 0.838 286 Q CB -0.566 28.374 28.738 0.336 0.000 0.900 286 Q HN 0.437 nan 8.270 nan 0.000 0.436 287 L N 0.553 121.861 121.223 0.142 0.000 2.131 287 L HA -0.073 4.268 4.340 0.001 0.000 0.210 287 L C 2.239 179.145 176.870 0.061 0.000 1.092 287 L CA 1.648 56.541 54.840 0.089 0.000 0.759 287 L CB -1.413 40.647 42.059 0.002 0.000 0.903 287 L HN 0.104 nan 8.230 nan 0.000 0.435 288 A N -1.071 121.778 122.820 0.048 0.000 1.969 288 A HA -0.214 4.107 4.320 0.001 0.000 0.218 288 A C 2.407 180.011 177.584 0.033 0.000 1.169 288 A CA 1.613 53.668 52.037 0.031 0.000 0.635 288 A CB -0.320 18.692 19.000 0.020 0.000 0.810 288 A HN 0.297 nan 8.150 nan 0.000 0.445 289 K N 0.166 120.594 120.400 0.047 0.000 2.057 289 K HA 0.019 4.340 4.320 0.001 0.000 0.206 289 K C 1.639 178.261 176.600 0.036 0.000 1.050 289 K CA 1.398 57.708 56.287 0.039 0.000 0.935 289 K CB -0.409 32.121 32.500 0.050 0.000 0.715 289 K HN 0.493 nan 8.250 nan 0.000 0.439 290 I N 0.509 121.109 120.570 0.051 0.000 2.208 290 I HA -0.305 3.865 4.170 0.001 0.000 0.245 290 I C 2.068 178.209 176.117 0.041 0.000 1.097 290 I CA 1.328 62.652 61.300 0.040 0.000 1.363 290 I CB -0.297 37.730 38.000 0.046 0.000 1.051 290 I HN 0.168 nan 8.210 nan 0.000 0.413 291 I N 0.262 120.857 120.570 0.042 0.000 2.163 291 I HA -0.275 3.896 4.170 0.001 0.000 0.240 291 I C 2.774 178.907 176.117 0.027 0.000 1.081 291 I CA 1.104 62.429 61.300 0.043 0.000 1.353 291 I CB -0.395 37.627 38.000 0.036 0.000 1.054 291 I HN 0.160 nan 8.210 nan 0.000 0.407 292 R N 1.807 122.314 120.500 0.012 0.000 2.091 292 R HA -0.169 4.172 4.340 0.001 0.000 0.238 292 R C 2.201 178.500 176.300 -0.003 0.000 1.136 292 R CA 2.275 58.370 56.100 -0.007 0.000 0.959 292 R CB -0.718 29.574 30.300 -0.014 0.000 0.856 292 R HN 0.475 nan 8.270 nan 0.000 0.437 293 S N -1.236 114.470 115.700 0.009 0.000 2.603 293 S HA 0.104 4.575 4.470 0.001 0.000 0.220 293 S C 1.145 175.758 174.600 0.022 0.000 0.967 293 S CA 0.369 58.575 58.200 0.011 0.000 0.920 293 S CB 0.127 63.332 63.200 0.009 0.000 0.773 293 S HN 0.488 nan 8.310 nan 0.000 0.529 294 E N 0.574 120.795 120.200 0.036 0.000 2.378 294 E HA 0.112 4.463 4.350 0.001 0.000 0.200 294 E C 1.371 177.995 176.600 0.042 0.000 0.882 294 E CA 0.889 57.321 56.400 0.053 0.000 1.061 294 E CB 0.709 30.472 29.700 0.104 0.000 1.049 294 E HN 0.462 nan 8.360 nan 0.000 0.494 295 V N -2.547 117.392 119.914 0.042 0.000 3.398 295 V HA 0.342 4.463 4.120 0.001 0.000 0.298 295 V C 0.983 177.089 176.094 0.020 0.000 1.496 295 V CA 0.481 62.803 62.300 0.036 0.000 1.044 295 V CB 0.771 32.625 31.823 0.052 0.000 0.880 295 V HN 0.281 nan 8.190 nan 0.000 0.443 296 S N 1.733 117.433 115.700 0.001 0.000 2.260 296 S HA -0.288 4.183 4.470 0.001 0.000 0.243 296 S C 0.319 174.892 174.600 -0.044 0.000 1.065 296 S CA 2.576 60.753 58.200 -0.039 0.000 2.199 296 S CB -1.597 61.560 63.200 -0.071 0.000 1.307 296 S HN 1.559 nan 8.310 nan 0.000 0.497 297 N N 1.264 119.953 118.700 -0.019 0.000 2.598 297 N HA 0.688 5.429 4.740 0.001 0.000 0.263 297 N C -3.198 172.341 175.510 0.048 0.000 1.254 297 N CA -1.133 51.920 53.050 0.004 0.000 0.863 297 N CB 1.550 40.025 38.487 -0.021 0.000 1.586 297 N HN 0.334 nan 8.380 nan 0.000 0.491 298 P HA 0.350 nan 4.420 nan 0.000 0.276 298 P C -2.581 174.768 177.300 0.081 0.000 1.244 298 P CA -1.039 62.102 63.100 0.068 0.000 0.801 298 P CB -0.214 31.522 31.700 0.059 0.000 1.006 299 P HA -0.001 nan 4.420 nan 0.000 0.261 299 P C 0.581 177.939 177.300 0.097 0.000 1.183 299 P CA 0.427 63.585 63.100 0.098 0.000 0.761 299 P CB 0.177 31.937 31.700 0.099 0.000 0.785 300 A N 3.669 126.560 122.820 0.119 0.000 1.855 300 A HA -0.192 4.129 4.320 0.001 0.000 0.213 300 A C 1.936 179.603 177.584 0.139 0.000 1.195 300 A CA 1.130 53.234 52.037 0.112 0.000 0.610 300 A CB -1.686 17.380 19.000 0.109 0.000 0.837 300 A HN 0.541 nan 8.150 nan 0.000 0.444 301 Y N 0.998 121.335 120.300 0.061 0.000 2.081 301 Y HA -0.179 4.372 4.550 0.001 0.000 0.280 301 Y C 2.570 178.487 175.900 0.028 0.000 1.163 301 Y CA 1.678 59.823 58.100 0.075 0.000 1.135 301 Y CB -0.855 37.683 38.460 0.131 0.000 0.970 301 Y HN 0.242 nan 8.280 nan 0.000 0.498 302 G N -0.860 107.963 108.800 0.039 0.000 2.422 302 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 302 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 302 G C 1.812 176.611 174.900 -0.169 0.000 1.146 302 G CA 0.928 45.975 45.100 -0.088 0.000 0.769 302 G HN 0.607 nan 8.290 nan 0.000 0.547 303 A N 0.756 123.509 122.820 -0.112 0.000 1.930 303 A HA 0.033 4.354 4.320 0.001 0.000 0.217 303 A C 2.295 179.762 177.584 -0.194 0.000 1.175 303 A CA 1.870 53.817 52.037 -0.150 0.000 0.627 303 A CB -0.293 18.664 19.000 -0.073 0.000 0.815 303 A HN 0.380 nan 8.150 nan 0.000 0.443 304 K N -0.321 119.976 120.400 -0.172 0.000 2.097 304 K HA -0.046 4.275 4.320 0.001 0.000 0.205 304 K C 1.776 178.223 176.600 -0.256 0.000 1.050 304 K CA 1.232 57.410 56.287 -0.181 0.000 0.938 304 K CB -0.243 32.181 32.500 -0.127 0.000 0.718 304 K HN 0.421 nan 8.250 nan 0.000 0.442 305 I N 0.772 121.138 120.570 -0.340 0.000 2.113 305 I HA -0.225 3.946 4.170 0.001 0.000 0.238 305 I C 2.335 178.238 176.117 -0.356 0.000 1.070 305 I CA 1.352 62.441 61.300 -0.351 0.000 1.332 305 I CB -1.143 36.631 38.000 -0.377 0.000 1.044 305 I HN -0.078 nan 8.210 nan 0.000 0.402 306 V N 1.599 121.262 119.914 -0.419 0.000 2.392 306 V HA -0.257 3.864 4.120 0.001 0.000 0.249 306 V C 2.902 178.695 176.094 -0.502 0.000 1.059 306 V CA 1.800 63.755 62.300 -0.576 0.000 1.051 306 V CB -1.179 30.151 31.823 -0.822 0.000 0.658 306 V HN 0.477 nan 8.190 nan 0.000 0.455 307 A N 0.034 122.629 122.820 -0.375 0.000 1.883 307 A HA -0.287 4.034 4.320 0.001 0.000 0.217 307 A C 2.244 179.692 177.584 -0.226 0.000 1.186 307 A CA 2.374 54.249 52.037 -0.269 0.000 0.624 307 A CB -0.525 18.359 19.000 -0.193 0.000 0.822 307 A HN 0.463 nan 8.150 nan 0.000 0.444 308 K N -0.096 120.172 120.400 -0.221 0.000 2.057 308 K HA -0.016 4.305 4.320 0.001 0.000 0.207 308 K C 1.799 178.282 176.600 -0.195 0.000 1.049 308 K CA 1.251 57.430 56.287 -0.180 0.000 0.931 308 K CB -0.521 31.875 32.500 -0.172 0.000 0.714 308 K HN 0.487 nan 8.250 nan 0.000 0.440 309 L N -0.150 120.909 121.223 -0.273 0.000 1.970 309 L HA -0.224 4.117 4.340 0.001 0.000 0.212 309 L C 2.013 178.735 176.870 -0.247 0.000 1.071 309 L CA 1.012 55.670 54.840 -0.304 0.000 0.751 309 L CB -0.494 41.255 42.059 -0.517 0.000 0.889 309 L HN 0.178 nan 8.230 nan 0.000 0.432 310 L N -0.103 120.953 121.223 -0.278 0.000 2.131 310 L HA -0.199 4.142 4.340 0.001 0.000 0.210 310 L C 2.403 179.228 176.870 -0.074 0.000 1.092 310 L CA 1.699 56.447 54.840 -0.153 0.000 0.759 310 L CB -0.851 41.114 42.059 -0.156 0.000 0.903 310 L HN 0.467 nan 8.230 nan 0.000 0.435 311 E N -2.029 118.116 120.200 -0.092 0.000 2.474 311 E HA 0.034 4.385 4.350 0.001 0.000 0.195 311 E C -0.237 176.335 176.600 -0.047 0.000 1.039 311 E CA 0.144 56.511 56.400 -0.056 0.000 0.881 311 E CB -0.033 29.631 29.700 -0.060 0.000 0.970 311 E HN 0.250 nan 8.360 nan 0.000 0.486 312 T N 3.839 118.357 114.554 -0.060 0.000 2.874 312 T HA 0.174 4.525 4.350 0.001 0.000 0.321 312 T C -1.945 172.735 174.700 -0.033 0.000 1.075 312 T CA -1.763 60.309 62.100 -0.047 0.000 0.966 312 T CB 1.620 70.451 68.868 -0.062 0.000 1.001 312 T HN -0.057 nan 8.240 nan 0.000 0.476 313 P HA -0.325 nan 4.420 nan 0.000 0.218 313 P C 1.468 178.769 177.300 0.002 0.000 1.165 313 P CA 1.771 64.874 63.100 0.005 0.000 0.922 313 P CB 0.311 32.018 31.700 0.012 0.000 0.794 314 E N -0.058 120.139 120.200 -0.003 0.000 2.153 314 E HA -0.133 4.218 4.350 0.001 0.000 0.194 314 E C 2.315 178.909 176.600 -0.010 0.000 0.988 314 E CA 0.853 57.252 56.400 -0.001 0.000 0.811 314 E CB -1.029 28.669 29.700 -0.004 0.000 0.746 314 E HN 0.236 nan 8.360 nan 0.000 0.466 315 L N 0.999 122.206 121.223 -0.027 0.000 2.109 315 L HA -0.093 4.248 4.340 0.001 0.000 0.207 315 L C 2.905 179.755 176.870 -0.034 0.000 1.086 315 L CA 1.597 56.412 54.840 -0.041 0.000 0.760 315 L CB -0.444 41.570 42.059 -0.075 0.000 0.910 315 L HN 0.328 nan 8.230 nan 0.000 0.437 316 T N -1.208 113.318 114.554 -0.047 0.000 2.985 316 T HA -0.119 4.232 4.350 0.001 0.000 0.266 316 T C 1.584 176.144 174.700 -0.234 0.000 1.076 316 T CA 1.039 63.093 62.100 -0.077 0.000 1.135 316 T CB 0.021 68.866 68.868 -0.039 0.000 0.890 316 T HN 0.351 nan 8.240 nan 0.000 0.480 317 E N 0.177 120.332 120.200 -0.076 0.000 2.152 317 E HA -0.122 4.229 4.350 0.001 0.000 0.192 317 E C 2.281 178.892 176.600 0.018 0.000 0.983 317 E CA 0.905 57.312 56.400 0.012 0.000 0.818 317 E CB -0.086 29.650 29.700 0.059 0.000 0.758 317 E HN 0.394 nan 8.360 nan 0.000 0.467 318 Q N 0.115 119.926 119.800 0.019 0.000 2.123 318 Q HA -0.164 4.177 4.340 0.001 0.000 0.199 318 Q C 1.564 177.620 176.000 0.094 0.000 0.966 318 Q CA 1.240 57.073 55.803 0.050 0.000 0.845 318 Q CB -0.372 28.388 28.738 0.037 0.000 0.907 318 Q HN 0.390 nan 8.270 nan 0.000 0.439 319 W N 0.597 121.808 121.300 -0.148 0.000 2.363 319 W HA -0.174 4.487 4.660 0.001 0.000 0.296 319 W C 1.550 178.032 176.519 -0.062 0.000 1.212 319 W CA 2.261 59.525 57.345 -0.135 0.000 1.260 319 W CB -0.677 28.664 29.460 -0.198 0.000 1.131 319 W HN 0.426 nan 8.180 nan 0.000 0.530 320 H N -0.588 118.432 119.070 -0.083 0.000 2.387 320 H HA -0.094 4.463 4.556 0.001 0.000 0.299 320 H C 2.108 177.325 175.328 -0.186 0.000 1.090 320 H CA 1.732 57.623 56.048 -0.263 0.000 1.332 320 H CB 0.012 29.689 29.762 -0.141 0.000 1.386 320 H HN 0.106 nan 8.280 nan 0.000 0.516 321 K N 0.326 120.752 120.400 0.043 0.000 2.103 321 K HA -0.110 4.211 4.320 0.001 0.000 0.204 321 K C 1.478 178.093 176.600 0.026 0.000 1.052 321 K CA 1.281 57.585 56.287 0.028 0.000 0.945 321 K CB 0.174 32.707 32.500 0.055 0.000 0.722 321 K HN 0.267 nan 8.250 nan 0.000 0.443 322 D N 0.950 121.388 120.400 0.063 0.000 2.117 322 D HA -0.139 4.502 4.640 0.001 0.000 0.197 322 D C 1.820 178.129 176.300 0.014 0.000 0.987 322 D CA 1.275 55.374 54.000 0.165 0.000 0.829 322 D CB -0.063 40.867 40.800 0.217 0.000 0.961 322 D HN 0.181 nan 8.370 nan 0.000 0.460 323 M N 0.015 119.504 119.600 -0.186 0.000 2.229 323 M HA -0.102 4.379 4.480 0.001 0.000 0.264 323 M C 2.169 178.265 176.300 -0.340 0.000 1.063 323 M CA 0.648 55.712 55.300 -0.393 0.000 1.114 323 M CB 0.118 32.379 32.600 -0.566 0.000 1.387 323 M HN -0.103 nan 8.290 nan 0.000 0.420 324 V N -0.155 119.636 119.914 -0.205 0.000 2.379 324 V HA -0.201 3.920 4.120 0.001 0.000 0.245 324 V C 2.257 178.277 176.094 -0.122 0.000 1.044 324 V CA 2.021 64.233 62.300 -0.148 0.000 1.036 324 V CB -0.768 31.000 31.823 -0.091 0.000 0.664 324 V HN 0.472 nan 8.190 nan 0.000 0.453 325 T N 0.003 114.497 114.554 -0.099 0.000 2.720 325 T HA -0.229 4.122 4.350 0.001 0.000 0.268 325 T C 1.871 176.455 174.700 -0.193 0.000 1.037 325 T CA 1.888 63.924 62.100 -0.108 0.000 1.144 325 T CB -0.251 68.586 68.868 -0.052 0.000 0.864 325 T HN 0.314 nan 8.240 nan 0.000 0.444 326 M N 1.411 120.835 119.600 -0.294 0.000 2.081 326 M HA -0.077 4.404 4.480 0.001 0.000 0.261 326 M C 2.825 179.076 176.300 -0.082 0.000 1.075 326 M CA 1.723 56.780 55.300 -0.405 0.000 1.133 326 M CB -0.581 31.598 32.600 -0.702 0.000 1.330 326 M HN 0.349 nan 8.290 nan 0.000 0.414 327 S N -0.740 114.874 115.700 -0.144 0.000 2.419 327 S HA -0.123 4.348 4.470 0.001 0.000 0.233 327 S C 1.962 176.577 174.600 0.024 0.000 1.016 327 S CA 1.605 59.803 58.200 -0.004 0.000 0.974 327 S CB -0.578 62.565 63.200 -0.095 0.000 0.786 327 S HN 0.403 nan 8.310 nan 0.000 0.492 328 S N 1.443 117.132 115.700 -0.018 0.000 2.371 328 S HA 0.018 4.489 4.470 0.001 0.000 0.224 328 S C 2.102 176.717 174.600 0.025 0.000 1.029 328 S CA 0.766 58.965 58.200 -0.002 0.000 0.978 328 S CB -0.390 62.793 63.200 -0.028 0.000 0.833 328 S HN 0.618 nan 8.310 nan 0.000 0.466 329 R N 0.321 120.842 120.500 0.036 0.000 2.092 329 R HA 0.006 4.347 4.340 0.001 0.000 0.231 329 R C 2.035 178.382 176.300 0.079 0.000 1.119 329 R CA 1.212 57.343 56.100 0.052 0.000 0.970 329 R CB -0.237 30.102 30.300 0.065 0.000 0.864 329 R HN 0.394 nan 8.270 nan 0.000 0.440 330 I N 0.455 121.099 120.570 0.124 0.000 2.142 330 I HA -0.233 3.938 4.170 0.001 0.000 0.240 330 I C 2.048 178.215 176.117 0.083 0.000 1.078 330 I CA 1.636 63.001 61.300 0.109 0.000 1.343 330 I CB -1.477 36.608 38.000 0.143 0.000 1.046 330 I HN 0.163 nan 8.210 nan 0.000 0.405 331 T N 0.830 115.439 114.554 0.091 0.000 2.849 331 T HA -0.206 4.145 4.350 0.001 0.000 0.270 331 T C 1.879 176.672 174.700 0.156 0.000 1.066 331 T CA 1.709 63.878 62.100 0.115 0.000 1.130 331 T CB -0.170 68.764 68.868 0.110 0.000 0.864 331 T HN 0.188 nan 8.240 nan 0.000 0.481 332 K N 0.969 121.430 120.400 0.102 0.000 2.103 332 K HA 0.091 4.412 4.320 0.001 0.000 0.204 332 K C 2.034 178.692 176.600 0.096 0.000 1.052 332 K CA 1.140 57.478 56.287 0.086 0.000 0.945 332 K CB -0.248 32.276 32.500 0.040 0.000 0.722 332 K HN 0.117 nan 8.250 nan 0.000 0.443 333 M N 0.496 120.139 119.600 0.072 0.000 2.394 333 M HA 0.031 4.511 4.480 0.001 0.000 0.264 333 M C 1.858 178.191 176.300 0.055 0.000 1.073 333 M CA 1.268 56.601 55.300 0.055 0.000 1.111 333 M CB -0.570 32.045 32.600 0.025 0.000 1.401 333 M HN 0.167 nan 8.290 nan 0.000 0.448 334 R N -1.214 119.320 120.500 0.056 0.000 2.073 334 R HA -0.122 4.218 4.340 0.001 0.000 0.229 334 R C 1.979 178.267 176.300 -0.020 0.000 1.120 334 R CA 1.251 57.353 56.100 0.005 0.000 0.967 334 R CB -0.361 29.925 30.300 -0.022 0.000 0.862 334 R HN 0.441 nan 8.270 nan 0.000 0.436 335 H N -0.134 118.948 119.070 0.020 0.000 2.395 335 H HA 0.049 4.606 4.556 0.001 0.000 0.299 335 H C 2.011 177.345 175.328 0.010 0.000 1.070 335 H CA 1.375 57.432 56.048 0.014 0.000 1.356 335 H CB 0.076 29.843 29.762 0.009 0.000 1.401 335 H HN 0.268 nan 8.280 nan 0.000 0.524 336 A N 0.402 123.312 122.820 0.150 0.000 1.933 336 A HA -0.143 4.178 4.320 0.001 0.000 0.218 336 A C 2.174 179.861 177.584 0.171 0.000 1.175 336 A CA 1.414 53.530 52.037 0.132 0.000 0.628 336 A CB -0.570 18.514 19.000 0.141 0.000 0.814 336 A HN 0.352 nan 8.150 nan 0.000 0.444 337 L N -0.512 120.767 121.223 0.094 0.000 2.044 337 L HA -0.024 4.316 4.340 0.001 0.000 0.205 337 L C 2.455 179.322 176.870 -0.004 0.000 1.075 337 L CA 1.956 56.819 54.840 0.037 0.000 0.747 337 L CB -0.622 41.420 42.059 -0.029 0.000 0.903 337 L HN 0.384 nan 8.230 nan 0.000 0.435 338 R N 0.026 120.517 120.500 -0.014 0.000 2.083 338 R HA -0.187 4.154 4.340 0.001 0.000 0.237 338 R C 1.756 178.065 176.300 0.015 0.000 1.137 338 R CA 2.148 58.245 56.100 -0.006 0.000 0.951 338 R CB -0.783 29.502 30.300 -0.024 0.000 0.851 338 R HN 0.419 nan 8.270 nan 0.000 0.434 339 D N -0.472 119.938 120.400 0.017 0.000 2.178 339 D HA -0.135 4.506 4.640 0.001 0.000 0.201 339 D C 1.890 178.141 176.300 -0.081 0.000 0.980 339 D CA 0.949 54.934 54.000 -0.025 0.000 0.842 339 D CB -0.329 40.440 40.800 -0.052 0.000 0.948 339 D HN 0.390 nan 8.370 nan 0.000 0.472 340 H N -0.466 118.583 119.070 -0.034 0.000 2.436 340 H HA 0.027 4.584 4.556 0.001 0.000 0.294 340 H C 1.811 177.085 175.328 -0.089 0.000 1.048 340 H CA 0.517 56.532 56.048 -0.056 0.000 1.353 340 H CB 0.223 29.944 29.762 -0.068 0.000 1.414 340 H HN 0.092 nan 8.280 nan 0.000 0.536 341 L N -0.131 121.080 121.223 -0.021 0.000 2.156 341 L HA -0.081 4.259 4.340 0.001 0.000 0.208 341 L C 2.613 179.470 176.870 -0.022 0.000 1.095 341 L CA 0.712 55.470 54.840 -0.136 0.000 0.770 341 L CB -0.844 40.959 42.059 -0.425 0.000 0.914 341 L HN 0.017 nan 8.230 nan 0.000 0.439 342 V N -0.428 119.501 119.914 0.026 0.000 2.307 342 V HA -0.280 3.841 4.120 0.001 0.000 0.245 342 V C 2.470 178.587 176.094 0.037 0.000 1.045 342 V CA 1.533 63.870 62.300 0.062 0.000 1.024 342 V CB -0.434 31.424 31.823 0.058 0.000 0.651 342 V HN 0.429 nan 8.190 nan 0.000 0.449 343 K N -0.198 120.211 120.400 0.014 0.000 2.097 343 K HA -0.110 4.211 4.320 0.001 0.000 0.206 343 K C 1.959 178.574 176.600 0.024 0.000 1.049 343 K CA 1.289 57.583 56.287 0.011 0.000 0.933 343 K CB -0.264 32.230 32.500 -0.010 0.000 0.717 343 K HN 0.379 nan 8.250 nan 0.000 0.442 344 L N -0.194 121.044 121.223 0.025 0.000 2.395 344 L HA 0.028 4.369 4.340 0.001 0.000 0.218 344 L C 1.037 177.922 176.870 0.024 0.000 1.130 344 L CA 0.482 55.332 54.840 0.016 0.000 0.826 344 L CB -0.349 41.704 42.059 -0.011 0.000 0.941 344 L HN 0.432 nan 8.230 nan 0.000 0.451 345 G N 0.805 109.629 108.800 0.040 0.000 2.225 345 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 345 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 345 G C 0.215 175.168 174.900 0.087 0.000 1.060 345 G CA 0.239 45.376 45.100 0.062 0.000 0.833 345 G HN 0.255 nan 8.290 nan 0.000 0.498 346 T N 2.005 116.620 114.554 0.101 0.000 2.867 346 T HA 0.386 4.737 4.350 0.001 0.000 0.297 346 T C -1.505 173.381 174.700 0.310 0.000 0.989 346 T CA -0.171 62.026 62.100 0.161 0.000 1.159 346 T CB 1.029 69.930 68.868 0.054 0.000 0.928 346 T HN 0.212 nan 8.240 nan 0.000 0.538 347 P HA 0.300 nan 4.420 nan 0.000 0.264 347 P C 0.705 178.145 177.300 0.232 0.000 1.179 347 P CA 0.948 64.167 63.100 0.198 0.000 0.763 347 P CB 0.165 31.953 31.700 0.147 0.000 0.806 348 G N 1.533 110.374 108.800 0.068 0.000 2.728 348 G HA2 -0.178 3.783 3.960 0.001 0.000 0.294 348 G HA3 -0.178 3.783 3.960 0.001 0.000 0.294 348 G C -0.986 173.812 174.900 -0.170 0.000 1.342 348 G CA -0.681 44.344 45.100 -0.124 0.000 0.866 348 G HN 0.761 nan 8.290 nan 0.000 0.534 349 N N -0.691 117.796 118.700 -0.355 0.000 2.361 349 N HA 0.541 5.282 4.740 0.001 0.000 0.302 349 N C -0.296 175.002 175.510 -0.353 0.000 1.074 349 N CA -0.810 52.124 53.050 -0.192 0.000 0.850 349 N CB 1.151 39.588 38.487 -0.083 0.000 1.228 349 N HN 0.566 nan 8.380 nan 0.000 0.491 350 W N 1.194 122.580 121.300 0.144 0.000 2.407 350 W HA 0.300 4.961 4.660 0.002 0.000 0.370 350 W C 0.552 177.012 176.519 -0.100 0.000 0.928 350 W CA -0.364 57.016 57.345 0.058 0.000 2.005 350 W CB 0.620 30.066 29.460 -0.023 0.000 1.171 350 W HN 0.490 nan 8.180 nan 0.000 0.572 351 D N 0.059 120.569 120.400 0.185 0.000 2.309 351 D HA -0.187 4.454 4.640 0.001 0.000 0.212 351 D C 2.228 178.578 176.300 0.084 0.000 0.968 351 D CA 1.312 55.368 54.000 0.094 0.000 0.882 351 D CB -0.347 40.506 40.800 0.088 0.000 0.918 351 D HN 0.422 nan 8.370 nan 0.000 0.503 352 H N 0.195 119.330 119.070 0.108 0.000 2.456 352 H HA -0.040 4.517 4.556 0.002 0.000 0.296 352 H C 2.113 177.538 175.328 0.161 0.000 1.079 352 H CA 0.537 56.670 56.048 0.142 0.000 1.322 352 H CB -0.690 29.181 29.762 0.182 0.000 1.388 352 H HN 0.209 nan 8.280 nan 0.000 0.538 353 I N 1.686 122.106 120.570 -0.250 0.000 2.394 353 I HA -0.190 3.981 4.170 0.001 0.000 0.251 353 I C 2.641 178.726 176.117 -0.053 0.000 1.136 353 I CA 1.268 62.498 61.300 -0.118 0.000 1.425 353 I CB -0.083 37.833 38.000 -0.139 0.000 1.079 353 I HN 0.243 nan 8.210 nan 0.000 0.425 354 V N -2.473 117.388 119.914 -0.087 0.000 3.354 354 V HA 0.141 4.262 4.120 0.001 0.000 0.258 354 V C 1.765 177.830 176.094 -0.048 0.000 1.159 354 V CA 0.873 63.084 62.300 -0.149 0.000 1.125 354 V CB -0.538 31.069 31.823 -0.361 0.000 0.774 354 V HN 0.287 nan 8.190 nan 0.000 0.464 355 N N 0.629 119.344 118.700 0.026 0.000 2.376 355 N HA 0.037 4.778 4.740 0.001 0.000 0.177 355 N C 0.921 176.490 175.510 0.098 0.000 1.024 355 N CA 0.558 53.650 53.050 0.070 0.000 0.893 355 N CB -0.171 38.379 38.487 0.104 0.000 0.980 355 N HN 0.679 nan 8.380 nan 0.000 0.439 356 Q N 0.075 119.946 119.800 0.118 0.000 2.417 356 Q HA 0.276 4.617 4.340 0.001 0.000 0.241 356 Q C 0.169 176.226 176.000 0.094 0.000 1.008 356 Q CA -0.255 55.628 55.803 0.133 0.000 0.901 356 Q CB 1.326 30.161 28.738 0.162 0.000 1.259 356 Q HN 0.353 nan 8.270 nan 0.000 0.489 357 C N -1.466 117.891 119.300 0.096 0.000 2.973 357 C HA 0.998 5.459 4.460 0.001 0.000 0.329 357 C C 0.713 175.719 174.990 0.027 0.000 1.327 357 C CA 0.230 59.292 59.018 0.074 0.000 1.632 357 C CB 0.571 28.369 27.740 0.097 0.000 2.098 357 C HN 1.100 nan 8.230 nan 0.000 0.469 358 G N 1.342 110.143 108.800 0.002 0.000 2.484 358 G HA2 -0.055 3.906 3.960 0.001 0.000 0.225 358 G HA3 -0.055 3.906 3.960 0.001 0.000 0.225 358 G C -0.025 174.740 174.900 -0.226 0.000 1.250 358 G CA 0.683 45.693 45.100 -0.149 0.000 0.926 358 G HN 2.068 nan 8.290 nan 0.000 0.581 359 M N -1.332 117.928 119.600 -0.567 0.000 2.412 359 M HA 0.711 5.192 4.480 0.001 0.000 0.315 359 M C -0.373 175.527 176.300 -0.668 0.000 1.092 359 M CA -0.126 54.823 55.300 -0.584 0.000 0.974 359 M CB 0.501 32.692 32.600 -0.681 0.000 1.437 359 M HN 0.232 nan 8.290 nan 0.000 0.524 360 F N 0.231 120.114 119.950 -0.112 0.000 2.575 360 F HA 0.780 5.307 4.527 0.001 0.000 0.330 360 F C 0.070 175.868 175.800 -0.004 0.000 1.056 360 F CA -1.399 56.569 58.000 -0.054 0.000 0.964 360 F CB 1.880 40.832 39.000 -0.081 0.000 1.258 360 F HN -0.009 nan 8.300 nan 0.000 0.484 361 S N 0.937 116.806 115.700 0.282 0.000 2.677 361 S HA 0.476 4.947 4.470 0.001 0.000 0.283 361 S C -1.687 173.090 174.600 0.294 0.000 1.159 361 S CA -0.387 57.948 58.200 0.225 0.000 1.001 361 S CB 0.276 63.570 63.200 0.156 0.000 1.032 361 S HN 0.395 nan 8.310 nan 0.000 0.487 362 F N 5.108 125.071 119.950 0.022 0.000 2.515 362 F HA 0.259 4.787 4.527 0.001 0.000 0.353 362 F C 2.032 177.927 175.800 0.158 0.000 1.213 362 F CA -0.680 57.271 58.000 -0.081 0.000 1.194 362 F CB 0.292 38.992 39.000 -0.499 0.000 1.488 362 F HN 0.789 nan 8.300 nan 0.000 0.619 363 T N -0.169 114.520 114.554 0.225 0.000 2.849 363 T HA 0.022 4.372 4.350 0.001 0.000 0.270 363 T C 1.863 176.807 174.700 0.407 0.000 1.066 363 T CA 1.137 63.471 62.100 0.390 0.000 1.130 363 T CB -0.438 68.605 68.868 0.292 0.000 0.864 363 T HN 0.958 nan 8.240 nan 0.000 0.481 364 G N 0.998 109.825 108.800 0.046 0.000 2.194 364 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 364 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 364 G C 0.041 174.928 174.900 -0.022 0.000 0.987 364 G CA -0.012 45.060 45.100 -0.046 0.000 0.635 364 G HN 0.663 nan 8.290 nan 0.000 0.520 365 L N 2.421 123.679 121.223 0.059 0.000 2.485 365 L HA 0.376 4.717 4.340 0.001 0.000 0.275 365 L C 1.650 178.498 176.870 -0.036 0.000 1.207 365 L CA 0.465 55.345 54.840 0.067 0.000 0.855 365 L CB 0.280 42.394 42.059 0.092 0.000 1.114 365 L HN 0.433 nan 8.230 nan 0.000 0.485 366 T N -0.631 113.905 114.554 -0.030 0.000 2.868 366 T HA 0.176 4.527 4.350 0.001 0.000 0.292 366 T C -1.457 173.183 174.700 -0.101 0.000 1.028 366 T CA -1.592 60.462 62.100 -0.078 0.000 1.059 366 T CB 1.066 69.882 68.868 -0.087 0.000 0.991 366 T HN 0.492 nan 8.240 nan 0.000 0.531 367 P HA -0.234 nan 4.420 nan 0.000 0.216 367 P C 1.487 178.708 177.300 -0.132 0.000 1.150 367 P CA 1.463 64.503 63.100 -0.099 0.000 0.837 367 P CB 0.077 31.728 31.700 -0.081 0.000 0.786 368 Q N -0.957 118.714 119.800 -0.215 0.000 2.123 368 Q HA -0.053 4.288 4.340 0.001 0.000 0.199 368 Q C 2.394 178.181 176.000 -0.355 0.000 0.966 368 Q CA 1.011 56.606 55.803 -0.346 0.000 0.845 368 Q CB -0.824 27.565 28.738 -0.581 0.000 0.907 368 Q HN 0.179 nan 8.270 nan 0.000 0.439 369 M N 0.840 120.269 119.600 -0.286 0.000 2.117 369 M HA -0.143 4.338 4.480 0.001 0.000 0.262 369 M C 2.235 178.539 176.300 0.007 0.000 1.065 369 M CA 1.261 56.550 55.300 -0.018 0.000 1.114 369 M CB -0.143 32.499 32.600 0.070 0.000 1.361 369 M HN 0.112 nan 8.290 nan 0.000 0.408 370 V N 0.251 120.141 119.914 -0.040 0.000 2.343 370 V HA -0.272 3.849 4.120 0.001 0.000 0.247 370 V C 2.456 178.522 176.094 -0.047 0.000 1.051 370 V CA 1.549 63.827 62.300 -0.036 0.000 1.036 370 V CB -0.748 31.048 31.823 -0.045 0.000 0.654 370 V HN 0.396 nan 8.190 nan 0.000 0.451 371 K N 0.181 120.545 120.400 -0.059 0.000 2.148 371 K HA -0.147 4.174 4.320 0.001 0.000 0.204 371 K C 2.310 178.883 176.600 -0.045 0.000 1.050 371 K CA 1.337 57.588 56.287 -0.060 0.000 0.942 371 K CB -0.252 32.212 32.500 -0.060 0.000 0.724 371 K HN 0.388 nan 8.250 nan 0.000 0.446 372 R N 0.516 121.017 120.500 0.003 0.000 2.148 372 R HA 0.009 4.350 4.340 0.001 0.000 0.223 372 R C 2.308 178.627 176.300 0.032 0.000 1.088 372 R CA 0.466 56.577 56.100 0.018 0.000 0.985 372 R CB -0.057 30.316 30.300 0.122 0.000 0.880 372 R HN 0.098 nan 8.270 nan 0.000 0.451 373 L N 0.884 122.132 121.223 0.042 0.000 2.046 373 L HA -0.206 4.135 4.340 0.001 0.000 0.208 373 L C 2.378 179.247 176.870 -0.000 0.000 1.077 373 L CA 2.040 56.920 54.840 0.067 0.000 0.747 373 L CB -0.333 41.718 42.059 -0.013 0.000 0.896 373 L HN 0.402 nan 8.230 nan 0.000 0.432 374 E N -0.621 119.488 120.200 -0.151 0.000 2.276 374 E HA -0.184 4.167 4.350 0.001 0.000 0.193 374 E C 1.876 178.358 176.600 -0.198 0.000 0.983 374 E CA 0.386 56.594 56.400 -0.321 0.000 0.861 374 E CB -0.212 29.015 29.700 -0.787 0.000 0.817 374 E HN 0.431 nan 8.360 nan 0.000 0.485 375 E N 0.352 120.468 120.200 -0.139 0.000 2.347 375 E HA -0.075 4.276 4.350 0.001 0.000 0.196 375 E C 0.685 177.207 176.600 -0.130 0.000 1.008 375 E CA 1.321 57.656 56.400 -0.107 0.000 0.852 375 E CB 0.294 29.945 29.700 -0.083 0.000 0.783 375 E HN 0.277 nan 8.360 nan 0.000 0.505 376 T N -1.939 112.509 114.554 -0.178 0.000 3.177 376 T HA 0.100 4.451 4.350 0.001 0.000 0.262 376 T C 0.989 175.441 174.700 -0.413 0.000 0.959 376 T CA -0.156 61.740 62.100 -0.341 0.000 0.996 376 T CB 0.109 68.657 68.868 -0.534 0.000 1.185 376 T HN 0.200 nan 8.240 nan 0.000 0.486 377 H N 1.009 120.053 119.070 -0.044 0.000 2.652 377 H HA 0.600 5.157 4.556 0.001 0.000 0.274 377 H C 1.359 176.772 175.328 0.142 0.000 1.021 377 H CA 0.511 56.574 56.048 0.024 0.000 1.187 377 H CB 0.404 30.110 29.762 -0.093 0.000 1.505 377 H HN 0.379 nan 8.280 nan 0.000 0.530 378 A N 1.195 124.096 122.820 0.134 0.000 2.822 378 A HA -0.176 4.145 4.320 0.001 0.000 0.287 378 A C -0.019 177.723 177.584 0.265 0.000 1.479 378 A CA 0.617 52.756 52.037 0.171 0.000 0.779 378 A CB -2.419 16.724 19.000 0.238 0.000 1.022 378 A HN 0.127 nan 8.150 nan 0.000 0.532 379 V N 0.636 120.618 119.914 0.114 0.000 2.357 379 V HA 0.485 4.606 4.120 0.001 0.000 0.284 379 V C -0.300 175.800 176.094 0.010 0.000 1.018 379 V CA -0.595 61.800 62.300 0.157 0.000 0.841 379 V CB 1.045 32.929 31.823 0.101 0.000 0.991 379 V HN 0.380 nan 8.190 nan 0.000 0.437 380 Y N 5.760 126.085 120.300 0.041 0.000 2.383 380 Y HA 0.666 5.217 4.550 0.001 0.000 0.344 380 Y C -0.041 175.845 175.900 -0.024 0.000 0.986 380 Y CA -0.495 57.609 58.100 0.008 0.000 1.175 380 Y CB 1.067 39.518 38.460 -0.014 0.000 1.152 380 Y HN 0.459 nan 8.280 nan 0.000 0.511 381 L N 2.183 123.456 121.223 0.084 0.000 2.283 381 L HA 0.645 4.986 4.340 0.001 0.000 0.259 381 L C -0.703 176.197 176.870 0.049 0.000 1.027 381 L CA -1.077 53.797 54.840 0.056 0.000 0.828 381 L CB 1.980 44.056 42.059 0.027 0.000 1.380 381 L HN 0.228 nan 8.230 nan 0.000 0.425 382 V N 1.531 121.468 119.914 0.039 0.000 2.583 382 V HA 0.205 4.325 4.120 0.001 0.000 0.287 382 V C 1.289 177.391 176.094 0.013 0.000 1.051 382 V CA 0.244 62.561 62.300 0.028 0.000 1.010 382 V CB 1.003 32.834 31.823 0.012 0.000 0.988 382 V HN 0.966 nan 8.190 nan 0.000 0.478 383 A N 3.857 126.682 122.820 0.008 0.000 2.054 383 A HA -0.206 4.115 4.320 0.001 0.000 0.223 383 A C 2.201 179.767 177.584 -0.031 0.000 1.169 383 A CA 2.400 54.430 52.037 -0.012 0.000 0.655 383 A CB -0.618 18.378 19.000 -0.006 0.000 0.812 383 A HN 1.160 nan 8.150 nan 0.000 0.462 384 S N -2.223 113.470 115.700 -0.011 0.000 2.607 384 S HA 0.366 4.836 4.470 0.001 0.000 0.224 384 S C 1.418 175.885 174.600 -0.222 0.000 0.969 384 S CA 1.039 59.215 58.200 -0.040 0.000 0.927 384 S CB -0.350 62.934 63.200 0.140 0.000 0.772 384 S HN 2.021 nan 8.310 nan 0.000 0.533 385 G N 1.213 109.930 108.800 -0.137 0.000 2.175 385 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 385 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 385 G C 0.087 174.951 174.900 -0.059 0.000 0.982 385 G CA -0.020 44.981 45.100 -0.165 0.000 0.641 385 G HN 0.690 nan 8.290 nan 0.000 0.527 386 R N 0.747 121.285 120.500 0.064 0.000 2.442 386 R HA 0.583 4.924 4.340 0.001 0.000 0.291 386 R C 0.083 176.453 176.300 0.116 0.000 1.069 386 R CA 0.620 56.824 56.100 0.173 0.000 1.022 386 R CB 0.397 30.753 30.300 0.094 0.000 0.976 386 R HN 0.742 nan 8.270 nan 0.000 0.443 387 A N 2.958 125.883 122.820 0.176 0.000 2.374 387 A HA 0.321 4.642 4.320 0.001 0.000 0.305 387 A C -0.701 177.040 177.584 0.261 0.000 1.053 387 A CA -0.779 51.356 52.037 0.163 0.000 0.726 387 A CB 1.556 20.618 19.000 0.103 0.000 1.229 387 A HN 0.783 nan 8.150 nan 0.000 0.431 388 S N 2.944 118.796 115.700 0.253 0.000 2.422 388 S HA 0.321 4.791 4.470 0.001 0.000 0.283 388 S C 0.972 175.589 174.600 0.027 0.000 1.163 388 S CA -0.633 57.677 58.200 0.183 0.000 1.054 388 S CB 0.191 63.485 63.200 0.156 0.000 0.967 388 S HN 0.481 nan 8.310 nan 0.000 0.499 389 I N 2.345 122.908 120.570 -0.013 0.000 2.530 389 I HA -0.172 3.999 4.170 0.001 0.000 0.257 389 I C 2.580 178.672 176.117 -0.041 0.000 1.179 389 I CA 1.217 62.507 61.300 -0.017 0.000 1.440 389 I CB -2.140 35.854 38.000 -0.009 0.000 1.087 389 I HN 0.828 nan 8.210 nan 0.000 0.440 390 A N 1.030 123.807 122.820 -0.071 0.000 1.972 390 A HA -0.065 4.256 4.320 0.001 0.000 0.219 390 A C 2.453 179.943 177.584 -0.156 0.000 1.169 390 A CA 1.596 53.562 52.037 -0.118 0.000 0.635 390 A CB -1.151 17.781 19.000 -0.113 0.000 0.810 390 A HN 0.430 nan 8.150 nan 0.000 0.446 391 G N -0.904 107.831 108.800 -0.108 0.000 2.559 391 G HA2 0.193 4.153 3.960 0.001 0.000 0.216 391 G HA3 0.193 4.153 3.960 0.001 0.000 0.216 391 G C 0.600 175.453 174.900 -0.078 0.000 1.126 391 G CA 0.055 45.091 45.100 -0.106 0.000 0.778 391 G HN 0.418 nan 8.290 nan 0.000 0.543 392 L N 1.401 122.587 121.223 -0.062 0.000 2.375 392 L HA 0.394 4.735 4.340 0.001 0.000 0.271 392 L C 0.014 176.854 176.870 -0.051 0.000 1.107 392 L CA -0.702 54.114 54.840 -0.040 0.000 0.806 392 L CB 1.161 43.207 42.059 -0.021 0.000 1.146 392 L HN 0.336 nan 8.230 nan 0.000 0.447 393 N N 0.667 119.346 118.700 -0.035 0.000 3.020 393 N HA 0.093 4.833 4.740 0.001 0.000 0.248 393 N C -0.383 175.119 175.510 -0.013 0.000 1.480 393 N CA -0.760 52.269 53.050 -0.035 0.000 0.874 393 N CB 1.213 39.667 38.487 -0.054 0.000 1.433 393 N HN 0.328 nan 8.380 nan 0.000 0.530 394 Q N 0.002 119.799 119.800 -0.005 0.000 2.368 394 Q HA -0.024 4.317 4.340 0.001 0.000 0.210 394 Q C 1.601 177.604 176.000 0.005 0.000 0.982 394 Q CA 1.835 57.645 55.803 0.012 0.000 0.884 394 Q CB -0.666 28.081 28.738 0.014 0.000 0.933 394 Q HN 0.858 nan 8.270 nan 0.000 0.460 395 G N 0.857 109.652 108.800 -0.009 0.000 2.777 395 G HA2 -0.132 3.829 3.960 0.001 0.000 0.211 395 G HA3 -0.132 3.829 3.960 0.001 0.000 0.211 395 G C 0.927 175.815 174.900 -0.020 0.000 1.149 395 G CA 0.631 45.722 45.100 -0.014 0.000 0.785 395 G HN 0.515 nan 8.290 nan 0.000 0.536 396 N N -0.784 117.908 118.700 -0.013 0.000 2.067 396 N HA -0.040 4.701 4.740 0.001 0.000 0.227 396 N C 1.692 177.209 175.510 0.013 0.000 1.348 396 N CA 0.748 53.803 53.050 0.009 0.000 0.879 396 N CB -0.220 38.270 38.487 0.005 0.000 1.109 396 N HN 0.149 nan 8.380 nan 0.000 0.501 397 V N -0.886 119.007 119.914 -0.034 0.000 2.392 397 V HA -0.195 3.926 4.120 0.001 0.000 0.249 397 V C 2.192 178.136 176.094 -0.250 0.000 1.059 397 V CA 2.185 64.435 62.300 -0.084 0.000 1.051 397 V CB -0.950 30.861 31.823 -0.020 0.000 0.658 397 V HN 0.344 nan 8.190 nan 0.000 0.455 398 E N -0.298 119.694 120.200 -0.346 0.000 2.110 398 E HA -0.264 4.087 4.350 0.001 0.000 0.193 398 E C 2.090 178.558 176.600 -0.220 0.000 0.988 398 E CA 1.626 57.718 56.400 -0.513 0.000 0.804 398 E CB -0.358 29.158 29.700 -0.307 0.000 0.745 398 E HN 0.788 nan 8.360 nan 0.000 0.458 399 Y N 0.160 120.348 120.300 -0.187 0.000 2.200 399 Y HA -0.144 4.407 4.550 0.001 0.000 0.290 399 Y C 1.907 177.726 175.900 -0.135 0.000 1.137 399 Y CA 1.396 59.424 58.100 -0.121 0.000 1.163 399 Y CB 0.010 38.431 38.460 -0.065 0.000 0.988 399 Y HN -0.076 nan 8.280 nan 0.000 0.518 400 V N 0.318 120.191 119.914 -0.069 0.000 2.809 400 V HA -0.190 3.931 4.120 0.001 0.000 0.256 400 V C 2.526 178.463 176.094 -0.261 0.000 1.080 400 V CA 1.278 63.481 62.300 -0.161 0.000 1.102 400 V CB -1.345 30.446 31.823 -0.053 0.000 0.705 400 V HN 0.538 nan 8.190 nan 0.000 0.475 401 A N 0.210 122.875 122.820 -0.259 0.000 1.898 401 A HA -0.178 4.143 4.320 0.001 0.000 0.216 401 A C 2.259 179.671 177.584 -0.285 0.000 1.181 401 A CA 1.807 53.684 52.037 -0.265 0.000 0.620 401 A CB -0.362 18.495 19.000 -0.239 0.000 0.819 401 A HN 0.436 nan 8.150 nan 0.000 0.442 402 K N 0.053 120.272 120.400 -0.301 0.000 2.057 402 K HA 0.130 4.451 4.320 0.001 0.000 0.206 402 K C 2.141 178.496 176.600 -0.408 0.000 1.050 402 K CA 1.235 57.347 56.287 -0.291 0.000 0.935 402 K CB -0.475 31.874 32.500 -0.252 0.000 0.715 402 K HN 0.403 nan 8.250 nan 0.000 0.439 403 A N 0.617 123.075 122.820 -0.602 0.000 1.933 403 A HA -0.131 4.190 4.320 0.001 0.000 0.218 403 A C 2.136 179.325 177.584 -0.659 0.000 1.175 403 A CA 1.384 52.861 52.037 -0.933 0.000 0.628 403 A CB -0.616 17.857 19.000 -0.878 0.000 0.814 403 A HN 0.220 nan 8.150 nan 0.000 0.444 404 I N -0.680 119.636 120.570 -0.423 0.000 2.286 404 I HA -0.189 3.982 4.170 0.001 0.000 0.245 404 I C 2.224 178.201 176.117 -0.234 0.000 1.104 404 I CA 1.665 62.782 61.300 -0.306 0.000 1.397 404 I CB -0.369 37.415 38.000 -0.359 0.000 1.072 404 I HN 0.339 nan 8.210 nan 0.000 0.417 405 D N 0.903 121.158 120.400 -0.242 0.000 2.149 405 D HA -0.259 4.382 4.640 0.001 0.000 0.198 405 D C 2.153 178.415 176.300 -0.064 0.000 0.990 405 D CA 1.198 55.118 54.000 -0.134 0.000 0.839 405 D CB 0.055 40.780 40.800 -0.125 0.000 0.948 405 D HN 0.145 nan 8.370 nan 0.000 0.460 406 E N 0.099 120.229 120.200 -0.115 0.000 2.047 406 E HA -0.132 4.219 4.350 0.001 0.000 0.191 406 E C 2.346 178.976 176.600 0.050 0.000 0.987 406 E CA 1.462 57.846 56.400 -0.027 0.000 0.799 406 E CB -0.261 29.413 29.700 -0.043 0.000 0.752 406 E HN 0.351 nan 8.360 nan 0.000 0.449 407 V N -0.886 119.031 119.914 0.006 0.000 2.515 407 V HA -0.130 3.991 4.120 0.001 0.000 0.250 407 V C 2.480 178.711 176.094 0.229 0.000 1.058 407 V CA 1.482 63.857 62.300 0.125 0.000 1.064 407 V CB -0.727 31.165 31.823 0.115 0.000 0.675 407 V HN 0.046 nan 8.190 nan 0.000 0.461 408 V N 0.791 120.809 119.914 0.172 0.000 2.515 408 V HA -0.148 3.973 4.120 0.001 0.000 0.250 408 V C 2.932 179.140 176.094 0.191 0.000 1.058 408 V CA 2.480 64.916 62.300 0.226 0.000 1.064 408 V CB -0.928 31.059 31.823 0.272 0.000 0.675 408 V HN 0.513 nan 8.190 nan 0.000 0.461 409 R N -1.250 119.336 120.500 0.144 0.000 2.100 409 R HA -0.000 4.340 4.340 0.001 0.000 0.220 409 R C 2.211 178.555 176.300 0.074 0.000 1.091 409 R CA 1.184 57.342 56.100 0.098 0.000 0.986 409 R CB -0.380 29.961 30.300 0.069 0.000 0.888 409 R HN 0.476 nan 8.270 nan 0.000 0.444 410 F N 0.516 120.422 119.950 -0.074 0.000 2.075 410 F HA -0.251 4.276 4.527 0.001 0.000 0.297 410 F C 1.524 177.149 175.800 -0.291 0.000 1.113 410 F CA 1.585 59.446 58.000 -0.231 0.000 1.218 410 F CB -0.105 38.663 39.000 -0.387 0.000 0.984 410 F HN -0.108 nan 8.300 nan 0.000 0.472 411 Y N -0.100 120.377 120.300 0.295 0.000 2.186 411 Y HA 0.310 4.861 4.550 0.001 0.000 0.286 411 Y C 1.859 177.799 175.900 0.067 0.000 1.109 411 Y CA 0.277 58.482 58.100 0.175 0.000 1.099 411 Y CB -1.426 37.155 38.460 0.201 0.000 1.030 411 Y HN 0.018 nan 8.280 nan 0.000 0.495 412 A N 0.000 122.965 122.820 0.242 0.000 2.254 412 A HA 0.000 4.321 4.320 0.001 0.000 0.244 412 A CA 0.000 52.117 52.037 0.133 0.000 0.836 412 A CB 0.000 19.075 19.000 0.125 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486