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 1w2m_1_D DATA FIRST_RESID 1 DATA SEQUENCE SEISRQEFQR RRQALVEQMQ PGSAALIFAA PEVTRSADSE YPYRQNSDFW DATA SEQUENCE YFTGFNEPEA VLVLIKSDDT HNHSVLFNRV RDLTAEIWFG RRLGQDAAPE DATA SEQUENCE KLGVDRALAF SEINQQLYQL LNGLDVVYHA QGEYAYADVI VNSALEKLRK DATA SEQUENCE GSRQNLTAPA TMIDWRPVVH EMRLFKSPEE IAVLRRAGEI TAMAHTRAME DATA SEQUENCE KCRPGMFEYH LEGEIHHEFN RHGARYPSYN TIVGSGENGC ILHYTENEXE DATA SEQUENCE MRDGDLVLID AGCEYKGYAG DITRTFPVNG KFTQAQREIY DIVLESLETS DATA SEQUENCE LRLYRPGTSI LEVTGEVVRI MVSGLVKLGI LKGDVDELIA QNAHRPFFMH DATA SEQUENCE GLSHWLGLDV HDVGVYGQDR SRILEPGMVL TVEPGLYIAP DAEVPEQYRG DATA SEQUENCE IGIRIEDDIV ITETGNENLT ASVVKKPEEI EALMVAARKQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.692 174.600 0.153 0.000 1.055 1 S CA 0.000 58.289 58.200 0.148 0.000 1.107 1 S CB 0.000 63.259 63.200 0.099 0.000 0.593 2 E N 0.134 120.374 120.200 0.068 0.000 2.460 2 E HA 0.644 4.994 4.350 -0.001 0.000 0.277 2 E C -1.472 175.118 176.600 -0.017 0.000 1.010 2 E CA -1.075 55.348 56.400 0.038 0.000 0.838 2 E CB 0.718 30.450 29.700 0.052 0.000 1.448 2 E HN 0.341 nan 8.360 nan 0.000 0.462 3 I N 2.623 123.171 120.570 -0.036 0.000 2.315 3 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 3 I C 0.587 176.588 176.117 -0.194 0.000 1.006 3 I CA -0.452 60.718 61.300 -0.216 0.000 1.265 3 I CB 0.597 38.341 38.000 -0.425 0.000 1.387 3 I HN 0.686 nan 8.210 nan 0.000 0.475 4 S N 6.671 122.258 115.700 -0.188 0.000 2.614 4 S HA 0.316 4.786 4.470 -0.001 0.000 0.265 4 S C 1.237 175.811 174.600 -0.043 0.000 1.303 4 S CA -0.477 57.674 58.200 -0.081 0.000 1.000 4 S CB 1.327 64.483 63.200 -0.072 0.000 0.935 4 S HN 0.591 nan 8.310 nan 0.000 0.551 5 R N 0.608 121.144 120.500 0.060 0.000 2.105 5 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 5 R C 2.382 178.709 176.300 0.046 0.000 1.135 5 R CA 1.932 58.100 56.100 0.113 0.000 0.967 5 R CB -0.509 29.822 30.300 0.051 0.000 0.861 5 R HN 0.696 nan 8.270 nan 0.000 0.442 6 Q N 0.253 120.043 119.800 -0.017 0.000 2.124 6 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 6 Q C 1.880 177.835 176.000 -0.076 0.000 0.977 6 Q CA 1.590 57.369 55.803 -0.039 0.000 0.850 6 Q CB -0.049 28.663 28.738 -0.044 0.000 0.901 6 Q HN 0.373 nan 8.270 nan 0.000 0.429 7 E N -0.316 119.793 120.200 -0.151 0.000 2.047 7 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 7 E C 1.247 177.683 176.600 -0.272 0.000 0.987 7 E CA 0.976 57.227 56.400 -0.249 0.000 0.799 7 E CB -0.131 29.348 29.700 -0.370 0.000 0.752 7 E HN 0.283 nan 8.360 nan 0.000 0.449 8 F N 0.910 120.751 119.950 -0.182 0.000 2.126 8 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 8 F C 2.587 178.294 175.800 -0.156 0.000 1.096 8 F CA 1.520 59.386 58.000 -0.223 0.000 1.255 8 F CB -0.860 38.006 39.000 -0.223 0.000 0.997 8 F HN 0.169 nan 8.300 nan 0.000 0.479 9 Q N 0.569 120.405 119.800 0.059 0.000 2.124 9 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 9 Q C 2.228 178.218 176.000 -0.016 0.000 0.977 9 Q CA 1.542 57.348 55.803 0.006 0.000 0.850 9 Q CB -0.271 28.460 28.738 -0.011 0.000 0.901 9 Q HN 0.256 nan 8.270 nan 0.000 0.429 10 R N -0.703 119.772 120.500 -0.042 0.000 2.096 10 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 10 R C 2.271 178.553 176.300 -0.031 0.000 1.127 10 R CA 1.547 57.618 56.100 -0.048 0.000 0.968 10 R CB 0.030 30.286 30.300 -0.074 0.000 0.861 10 R HN 0.215 nan 8.270 nan 0.000 0.440 11 R N -0.522 119.947 120.500 -0.051 0.000 2.066 11 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 11 R C 2.336 178.773 176.300 0.228 0.000 1.131 11 R CA 1.366 57.459 56.100 -0.011 0.000 0.955 11 R CB -0.180 29.914 30.300 -0.345 0.000 0.851 11 R HN 0.167 nan 8.270 nan 0.000 0.432 12 R N 0.351 120.965 120.500 0.189 0.000 2.091 12 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 12 R C 2.319 178.598 176.300 -0.035 0.000 1.136 12 R CA 1.131 57.257 56.100 0.044 0.000 0.959 12 R CB -0.190 30.090 30.300 -0.033 0.000 0.856 12 R HN 0.198 nan 8.270 nan 0.000 0.437 13 Q N 0.115 119.904 119.800 -0.018 0.000 2.124 13 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 13 Q C 2.050 178.036 176.000 -0.023 0.000 0.977 13 Q CA 1.696 57.479 55.803 -0.033 0.000 0.850 13 Q CB -0.202 28.519 28.738 -0.030 0.000 0.901 13 Q HN 0.349 nan 8.270 nan 0.000 0.429 14 A N 0.309 123.135 122.820 0.010 0.000 1.929 14 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 14 A C 2.059 179.652 177.584 0.016 0.000 1.176 14 A CA 1.036 53.085 52.037 0.020 0.000 0.628 14 A CB -0.470 18.558 19.000 0.046 0.000 0.816 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 L N -0.044 121.193 121.223 0.024 0.000 2.027 15 L HA -0.073 4.267 4.340 -0.001 0.000 0.206 15 L C 2.351 179.131 176.870 -0.150 0.000 1.074 15 L CA 1.874 56.675 54.840 -0.066 0.000 0.745 15 L CB -0.668 41.279 42.059 -0.188 0.000 0.898 15 L HN 0.134 nan 8.230 nan 0.000 0.433 16 V N -0.023 119.805 119.914 -0.142 0.000 2.392 16 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 16 V C 2.661 178.708 176.094 -0.079 0.000 1.059 16 V CA 1.785 64.009 62.300 -0.127 0.000 1.051 16 V CB -0.709 31.052 31.823 -0.103 0.000 0.658 16 V HN 0.562 nan 8.190 nan 0.000 0.455 17 E N 0.349 120.516 120.200 -0.055 0.000 2.160 17 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 17 E C 2.169 178.751 176.600 -0.030 0.000 0.991 17 E CA 1.476 57.857 56.400 -0.033 0.000 0.810 17 E CB -0.210 29.476 29.700 -0.024 0.000 0.742 17 E HN 0.644 nan 8.360 nan 0.000 0.466 18 Q N -0.736 119.036 119.800 -0.047 0.000 2.424 18 Q HA 0.107 4.447 4.340 -0.001 0.000 0.204 18 Q C 0.289 176.257 176.000 -0.053 0.000 0.933 18 Q CA 0.149 55.928 55.803 -0.039 0.000 0.929 18 Q CB 0.215 28.930 28.738 -0.038 0.000 1.037 18 Q HN 0.371 nan 8.270 nan 0.000 0.511 19 M N 1.044 120.582 119.600 -0.103 0.000 2.241 19 M HA 0.070 4.549 4.480 -0.001 0.000 0.335 19 M C 0.252 176.602 176.300 0.082 0.000 1.122 19 M CA 0.231 55.482 55.300 -0.082 0.000 1.164 19 M CB 0.729 33.225 32.600 -0.173 0.000 1.459 19 M HN -0.036 nan 8.290 nan 0.000 0.461 20 Q N 2.850 122.779 119.800 0.215 0.000 2.373 20 Q HA 0.238 4.577 4.340 -0.001 0.000 0.255 20 Q C -2.111 173.961 176.000 0.119 0.000 0.980 20 Q CA -1.668 54.226 55.803 0.153 0.000 0.882 20 Q CB 0.214 29.046 28.738 0.157 0.000 1.249 20 Q HN 0.302 nan 8.270 nan 0.000 0.438 21 P HA -0.051 nan 4.420 nan 0.000 0.269 21 P C 0.013 177.354 177.300 0.069 0.000 1.209 21 P CA 0.450 63.590 63.100 0.068 0.000 0.776 21 P CB 0.334 32.066 31.700 0.053 0.000 0.876 22 G N 0.684 109.522 108.800 0.063 0.000 2.324 22 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.292 22 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.292 22 G C -0.000 174.941 174.900 0.068 0.000 1.079 22 G CA 0.296 45.430 45.100 0.056 0.000 1.026 22 G HN 0.928 nan 8.290 nan 0.000 0.506 23 S N -1.538 114.218 115.700 0.093 0.000 2.618 23 S HA 0.996 5.466 4.470 -0.001 0.000 0.277 23 S C -0.368 174.311 174.600 0.130 0.000 1.138 23 S CA 0.112 58.393 58.200 0.134 0.000 0.844 23 S CB 2.501 65.863 63.200 0.269 0.000 1.127 23 S HN 2.063 nan 8.310 nan 0.000 0.474 24 A N 0.395 123.316 122.820 0.168 0.000 2.422 24 A HA 0.916 5.235 4.320 -0.001 0.000 0.302 24 A C -0.395 177.339 177.584 0.251 0.000 1.041 24 A CA -0.496 51.620 52.037 0.132 0.000 0.708 24 A CB 1.324 20.366 19.000 0.069 0.000 1.257 24 A HN 1.833 nan 8.150 nan 0.000 0.414 25 A N 2.189 125.098 122.820 0.149 0.000 2.304 25 A HA 0.739 5.059 4.320 -0.001 0.000 0.323 25 A C -0.730 176.906 177.584 0.085 0.000 1.195 25 A CA -0.380 51.757 52.037 0.167 0.000 0.826 25 A CB 0.362 19.286 19.000 -0.125 0.000 1.184 25 A HN 0.839 nan 8.150 nan 0.000 0.496 26 L N 3.283 124.673 121.223 0.278 0.000 2.305 26 L HA 0.569 4.908 4.340 -0.001 0.000 0.284 26 L C -0.942 176.178 176.870 0.418 0.000 1.013 26 L CA -0.216 54.771 54.840 0.246 0.000 0.819 26 L CB 1.389 43.661 42.059 0.356 0.000 1.227 26 L HN 0.579 nan 8.230 nan 0.000 0.417 27 I N 2.995 123.670 120.570 0.175 0.000 2.439 27 I HA 0.382 4.551 4.170 -0.001 0.000 0.285 27 I C -0.832 175.590 176.117 0.508 0.000 1.021 27 I CA -0.247 61.296 61.300 0.404 0.000 1.091 27 I CB 1.655 39.692 38.000 0.062 0.000 1.242 27 I HN 0.311 nan 8.210 nan 0.000 0.439 28 F N 4.104 124.450 119.950 0.660 0.000 2.422 28 F HA 0.673 5.199 4.527 -0.001 0.000 0.333 28 F C 0.881 176.946 175.800 0.442 0.000 1.095 28 F CA -0.517 57.816 58.000 0.555 0.000 1.038 28 F CB 1.486 40.752 39.000 0.444 0.000 1.156 28 F HN 0.436 nan 8.300 nan 0.000 0.483 29 A N 1.853 124.757 122.820 0.141 0.000 2.406 29 A HA 0.615 4.934 4.320 -0.001 0.000 0.243 29 A C 0.092 177.742 177.584 0.110 0.000 1.082 29 A CA -0.204 51.673 52.037 -0.266 0.000 0.786 29 A CB -0.141 18.490 19.000 -0.614 0.000 1.029 29 A HN 0.964 nan 8.150 nan 0.000 0.495 30 A N 2.422 125.267 122.820 0.041 0.000 2.445 30 A HA 0.548 4.867 4.320 -0.001 0.000 0.242 30 A C -2.174 175.294 177.584 -0.195 0.000 1.075 30 A CA -1.024 50.899 52.037 -0.190 0.000 0.777 30 A CB -0.560 18.357 19.000 -0.139 0.000 1.013 30 A HN 0.650 nan 8.150 nan 0.000 0.493 31 P HA 0.191 nan 4.420 nan 0.000 0.274 31 P C -0.443 176.811 177.300 -0.077 0.000 1.231 31 P CA -0.302 62.594 63.100 -0.340 0.000 0.790 31 P CB 0.464 31.921 31.700 -0.404 0.000 0.951 32 E N 0.134 120.289 120.200 -0.074 0.000 2.398 32 E HA 0.238 4.587 4.350 -0.001 0.000 0.263 32 E C -0.136 176.445 176.600 -0.031 0.000 1.046 32 E CA -0.287 56.115 56.400 0.003 0.000 0.908 32 E CB 0.493 30.122 29.700 -0.118 0.000 0.963 32 E HN 0.291 nan 8.360 nan 0.000 0.431 33 V N -0.397 119.534 119.914 0.028 0.000 2.656 33 V HA 0.332 4.452 4.120 -0.001 0.000 0.307 33 V C 0.042 176.199 176.094 0.105 0.000 1.051 33 V CA -1.099 61.234 62.300 0.055 0.000 0.893 33 V CB 1.716 33.578 31.823 0.065 0.000 0.999 33 V HN 0.522 nan 8.190 nan 0.000 0.426 34 T N 3.717 118.303 114.554 0.053 0.000 2.902 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.301 34 T C 0.949 175.636 174.700 -0.022 0.000 1.012 34 T CA 0.685 62.782 62.100 -0.005 0.000 1.151 34 T CB 0.935 69.794 68.868 -0.016 0.000 0.946 34 T HN 0.921 nan 8.240 nan 0.000 0.542 35 R N 1.962 122.287 120.500 -0.292 0.000 2.074 35 R HA 0.223 4.563 4.340 -0.001 0.000 0.218 35 R C 0.461 176.591 176.300 -0.283 0.000 1.137 35 R CA 0.352 56.062 56.100 -0.651 0.000 0.998 35 R CB 0.349 30.008 30.300 -1.069 0.000 0.895 35 R HN 0.530 nan 8.270 nan 0.000 0.442 36 S N -1.152 114.428 115.700 -0.199 0.000 2.592 36 S HA 0.553 5.023 4.470 -0.001 0.000 0.275 36 S C -0.567 173.982 174.600 -0.085 0.000 1.169 36 S CA -0.216 57.916 58.200 -0.114 0.000 0.958 36 S CB 1.336 64.473 63.200 -0.104 0.000 1.095 36 S HN 0.702 nan 8.310 nan 0.000 0.471 37 A N 4.375 127.160 122.820 -0.059 0.000 5.308 37 A HA -0.316 4.003 4.320 -0.001 0.000 0.321 37 A C 0.932 178.486 177.584 -0.051 0.000 1.849 37 A CA 2.364 54.374 52.037 -0.046 0.000 0.713 37 A CB -2.242 16.736 19.000 -0.036 0.000 1.360 37 A HN 1.388 nan 8.150 nan 0.000 0.384 38 D N 0.130 120.503 120.400 -0.044 0.000 2.340 38 D HA 0.349 4.989 4.640 -0.001 0.000 0.220 38 D C 0.865 177.133 176.300 -0.054 0.000 1.039 38 D CA 1.084 55.056 54.000 -0.046 0.000 0.866 38 D CB -0.157 40.629 40.800 -0.023 0.000 0.913 38 D HN 1.023 nan 8.370 nan 0.000 0.523 39 S N -0.601 115.060 115.700 -0.065 0.000 2.562 39 S HA 0.451 4.920 4.470 -0.001 0.000 0.275 39 S C -0.241 174.285 174.600 -0.123 0.000 1.281 39 S CA -0.873 57.279 58.200 -0.079 0.000 1.045 39 S CB 1.738 64.885 63.200 -0.087 0.000 0.962 39 S HN 0.046 nan 8.310 nan 0.000 0.503 40 E N 0.872 121.008 120.200 -0.107 0.000 2.244 40 E HA 0.461 4.811 4.350 -0.001 0.000 0.266 40 E C -1.205 175.336 176.600 -0.099 0.000 0.914 40 E CA -0.665 55.678 56.400 -0.095 0.000 0.794 40 E CB 0.826 30.501 29.700 -0.042 0.000 1.210 40 E HN 0.653 nan 8.360 nan 0.000 0.414 41 Y N 1.787 122.056 120.300 -0.052 0.000 2.550 41 Y HA 0.112 4.662 4.550 -0.001 0.000 0.343 41 Y C -1.532 174.317 175.900 -0.084 0.000 1.245 41 Y CA -1.296 56.759 58.100 -0.075 0.000 1.462 41 Y CB -0.146 38.254 38.460 -0.099 0.000 1.340 41 Y HN 0.361 nan 8.280 nan 0.000 0.604 42 P HA -0.117 nan 4.420 nan 0.000 0.264 42 P C -0.871 176.369 177.300 -0.100 0.000 1.193 42 P CA 0.110 63.170 63.100 -0.065 0.000 0.763 42 P CB 0.059 31.570 31.700 -0.315 0.000 0.810 43 Y N 3.777 123.997 120.300 -0.133 0.000 2.620 43 Y HA 0.145 4.695 4.550 -0.001 0.000 0.330 43 Y C 0.722 176.512 175.900 -0.184 0.000 1.186 43 Y CA 0.101 58.117 58.100 -0.140 0.000 1.467 43 Y CB 0.402 38.792 38.460 -0.117 0.000 1.262 43 Y HN 0.232 nan 8.280 nan 0.000 0.550 44 R N 4.993 124.981 120.500 -0.853 0.000 2.388 44 R HA 0.286 4.626 4.340 -0.001 0.000 0.314 44 R C -1.368 174.381 176.300 -0.919 0.000 0.959 44 R CA -0.889 54.781 56.100 -0.717 0.000 0.851 44 R CB 0.700 30.726 30.300 -0.456 0.000 1.168 44 R HN 0.710 nan 8.270 nan 0.000 0.472 45 Q N 2.659 122.053 119.800 -0.676 0.000 2.392 45 Q HA 0.097 4.437 4.340 -0.001 0.000 0.262 45 Q C -0.325 175.635 176.000 -0.067 0.000 1.003 45 Q CA 0.377 56.003 55.803 -0.295 0.000 0.888 45 Q CB 0.610 29.444 28.738 0.160 0.000 1.260 45 Q HN 0.672 nan 8.270 nan 0.000 0.435 46 N N 1.984 120.767 118.700 0.138 0.000 2.412 46 N HA -0.084 4.656 4.740 -0.001 0.000 0.254 46 N C -0.072 175.652 175.510 0.357 0.000 1.232 46 N CA 0.542 53.778 53.050 0.311 0.000 0.880 46 N CB 0.672 39.477 38.487 0.530 0.000 1.076 46 N HN 0.644 nan 8.380 nan 0.000 0.458 47 S N 2.795 118.646 115.700 0.252 0.000 2.368 47 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 47 S C 0.980 175.800 174.600 0.366 0.000 1.030 47 S CA 0.956 59.296 58.200 0.233 0.000 0.999 47 S CB -0.012 63.240 63.200 0.088 0.000 0.844 47 S HN 0.654 nan 8.310 nan 0.000 0.459 48 D N 0.426 121.081 120.400 0.425 0.000 2.123 48 D HA -0.031 4.609 4.640 -0.001 0.000 0.200 48 D C 1.631 178.263 176.300 0.553 0.000 0.976 48 D CA 0.688 54.977 54.000 0.481 0.000 0.831 48 D CB -0.328 40.880 40.800 0.680 0.000 0.974 48 D HN 0.386 nan 8.370 nan 0.000 0.469 49 F N 0.933 121.159 119.950 0.460 0.000 2.134 49 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 49 F C 2.344 178.378 175.800 0.390 0.000 1.097 49 F CA 1.362 59.617 58.000 0.424 0.000 1.264 49 F CB -0.090 39.164 39.000 0.424 0.000 1.001 49 F HN 0.039 nan 8.300 nan 0.000 0.479 50 W N -0.005 121.563 121.300 0.446 0.000 2.355 50 W HA -0.321 4.339 4.660 -0.001 0.000 0.309 50 W C 2.218 178.871 176.519 0.224 0.000 1.206 50 W CA 1.913 59.428 57.345 0.283 0.000 1.284 50 W CB -1.155 28.443 29.460 0.231 0.000 1.145 50 W HN 0.256 nan 8.180 nan 0.000 0.502 51 Y N 0.236 120.636 120.300 0.167 0.000 2.193 51 Y HA -0.277 4.272 4.550 -0.001 0.000 0.285 51 Y C 1.883 177.671 175.900 -0.186 0.000 1.166 51 Y CA 2.350 60.411 58.100 -0.066 0.000 1.181 51 Y CB -1.073 37.224 38.460 -0.272 0.000 0.976 51 Y HN -0.148 nan 8.280 nan 0.000 0.520 52 F N -1.248 118.698 119.950 -0.007 0.000 2.727 52 F HA 0.101 4.628 4.527 -0.001 0.000 0.302 52 F C 1.949 177.525 175.800 -0.373 0.000 1.097 52 F CA 0.997 58.886 58.000 -0.184 0.000 1.330 52 F CB -0.027 38.838 39.000 -0.225 0.000 1.084 52 F HN 0.148 nan 8.300 nan 0.000 0.578 53 T N -6.048 108.202 114.554 -0.506 0.000 3.168 53 T HA 0.329 4.678 4.350 -0.001 0.000 0.261 53 T C 1.719 175.618 174.700 -1.335 0.000 0.931 53 T CA 0.537 62.176 62.100 -0.769 0.000 0.949 53 T CB 0.086 68.593 68.868 -0.603 0.000 1.229 53 T HN 0.164 nan 8.240 nan 0.000 0.504 54 G N 1.835 109.661 108.800 -1.623 0.000 2.179 54 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.257 54 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.257 54 G C -0.237 174.202 174.900 -0.770 0.000 1.010 54 G CA 0.298 44.304 45.100 -1.822 0.000 0.736 54 G HN 0.705 nan 8.290 nan 0.000 0.513 55 F N 0.858 120.595 119.950 -0.356 0.000 2.411 55 F HA 0.687 5.214 4.527 -0.001 0.000 0.352 55 F C 0.366 176.472 175.800 0.510 0.000 1.123 55 F CA -2.518 55.553 58.000 0.119 0.000 1.044 55 F CB 1.625 40.725 39.000 0.168 0.000 1.135 55 F HN -0.065 nan 8.300 nan 0.000 0.461 56 N N 3.798 122.582 118.700 0.141 0.000 2.380 56 N HA 0.106 4.846 4.740 -0.001 0.000 0.255 56 N C -0.917 174.509 175.510 -0.141 0.000 1.158 56 N CA 0.048 53.233 53.050 0.225 0.000 0.878 56 N CB 0.054 38.755 38.487 0.357 0.000 1.138 56 N HN 0.645 nan 8.380 nan 0.000 0.509 57 E N 0.569 120.337 120.200 -0.720 0.000 2.202 57 E HA 0.358 4.708 4.350 -0.001 0.000 0.272 57 E C -2.341 173.836 176.600 -0.704 0.000 0.951 57 E CA -2.073 53.866 56.400 -0.769 0.000 0.813 57 E CB 1.717 30.906 29.700 -0.850 0.000 1.151 57 E HN 0.234 nan 8.360 nan 0.000 0.398 58 P HA 0.031 nan 4.420 nan 0.000 0.279 58 P C -0.862 176.111 177.300 -0.545 0.000 1.282 58 P CA -0.158 62.528 63.100 -0.690 0.000 0.788 58 P CB 0.392 31.595 31.700 -0.827 0.000 1.139 59 E N -2.438 117.379 120.200 -0.638 0.000 2.230 59 E HA -0.069 4.281 4.350 -0.001 0.000 0.206 59 E C -0.474 175.737 176.600 -0.648 0.000 1.309 59 E CA 0.366 56.086 56.400 -1.133 0.000 0.697 59 E CB -1.898 27.123 29.700 -1.131 0.000 1.146 59 E HN 0.659 nan 8.360 nan 0.000 0.363 60 A N 0.081 122.784 122.820 -0.196 0.000 2.574 60 A HA 0.756 5.075 4.320 -0.001 0.000 0.297 60 A C -0.831 176.977 177.584 0.373 0.000 1.062 60 A CA -0.499 51.692 52.037 0.256 0.000 0.686 60 A CB 2.117 21.339 19.000 0.369 0.000 1.285 60 A HN 0.134 nan 8.150 nan 0.000 0.403 61 V N 1.688 121.921 119.914 0.531 0.000 2.733 61 V HA 0.498 4.618 4.120 -0.001 0.000 0.306 61 V C -1.115 175.200 176.094 0.368 0.000 1.084 61 V CA -0.423 62.081 62.300 0.339 0.000 0.905 61 V CB 1.644 33.446 31.823 -0.035 0.000 1.010 61 V HN 0.924 nan 8.190 nan 0.000 0.424 62 L N 5.743 127.120 121.223 0.257 0.000 2.275 62 L HA 0.740 5.080 4.340 -0.001 0.000 0.288 62 L C -0.550 176.301 176.870 -0.032 0.000 1.046 62 L CA 0.107 54.969 54.840 0.037 0.000 0.805 62 L CB 1.606 43.569 42.059 -0.160 0.000 1.193 62 L HN 0.486 nan 8.230 nan 0.000 0.426 63 V N 6.835 126.727 119.914 -0.038 0.000 2.350 63 V HA 0.396 4.516 4.120 -0.001 0.000 0.285 63 V C -0.158 175.847 176.094 -0.149 0.000 1.014 63 V CA -0.541 61.726 62.300 -0.055 0.000 0.831 63 V CB 1.355 33.197 31.823 0.031 0.000 1.000 63 V HN 0.568 nan 8.190 nan 0.000 0.433 64 L N 6.387 127.502 121.223 -0.179 0.000 2.272 64 L HA 0.606 4.945 4.340 -0.001 0.000 0.289 64 L C -0.505 176.258 176.870 -0.177 0.000 1.032 64 L CA -0.270 54.439 54.840 -0.217 0.000 0.810 64 L CB 1.324 43.224 42.059 -0.265 0.000 1.205 64 L HN 0.472 nan 8.230 nan 0.000 0.422 65 I N 3.949 124.368 120.570 -0.252 0.000 2.355 65 I HA 0.277 4.446 4.170 -0.001 0.000 0.288 65 I C 0.015 176.073 176.117 -0.098 0.000 0.999 65 I CA -0.453 60.729 61.300 -0.197 0.000 1.163 65 I CB 1.690 39.469 38.000 -0.368 0.000 1.316 65 I HN 0.541 nan 8.210 nan 0.000 0.454 66 K N 4.658 125.051 120.400 -0.012 0.000 2.300 66 K HA 0.325 4.644 4.320 -0.001 0.000 0.264 66 K C 0.515 177.154 176.600 0.066 0.000 1.083 66 K CA -0.171 56.136 56.287 0.032 0.000 0.958 66 K CB 0.998 33.516 32.500 0.029 0.000 1.318 66 K HN 0.615 nan 8.250 nan 0.000 0.448 67 S N 2.957 118.715 115.700 0.097 0.000 2.368 67 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 67 S C 0.334 174.976 174.600 0.070 0.000 1.029 67 S CA 1.567 59.820 58.200 0.089 0.000 0.988 67 S CB -0.180 63.083 63.200 0.105 0.000 0.838 67 S HN 0.936 nan 8.310 nan 0.000 0.462 68 D N -1.477 118.976 120.400 0.089 0.000 3.145 68 D HA 0.197 4.836 4.640 -0.001 0.000 0.345 68 D C -0.265 176.085 176.300 0.082 0.000 1.391 68 D CA -0.559 53.487 54.000 0.076 0.000 0.930 68 D CB -0.343 40.495 40.800 0.063 0.000 1.451 68 D HN -0.213 nan 8.370 nan 0.000 0.555 69 D N -1.847 118.595 120.400 0.071 0.000 2.348 69 D HA 0.018 4.658 4.640 -0.001 0.000 0.216 69 D C 1.458 177.784 176.300 0.044 0.000 0.970 69 D CA 1.992 56.022 54.000 0.050 0.000 0.889 69 D CB 0.198 41.021 40.800 0.038 0.000 0.912 69 D HN 0.470 nan 8.370 nan 0.000 0.524 70 T N -3.856 110.743 114.554 0.076 0.000 3.026 70 T HA 0.098 4.448 4.350 -0.001 0.000 0.245 70 T C 0.494 175.163 174.700 -0.052 0.000 1.004 70 T CA -0.164 61.941 62.100 0.008 0.000 1.069 70 T CB -0.119 68.741 68.868 -0.014 0.000 1.005 70 T HN -0.038 nan 8.240 nan 0.000 0.472 71 H N 3.099 122.177 119.070 0.013 0.000 2.562 71 H HA 0.671 5.227 4.556 -0.001 0.000 0.314 71 H C -0.172 175.184 175.328 0.047 0.000 1.079 71 H CA -0.318 55.745 56.048 0.024 0.000 1.349 71 H CB 0.664 30.438 29.762 0.020 0.000 1.432 71 H HN 0.707 nan 8.280 nan 0.000 0.479 72 N N 1.060 119.843 118.700 0.139 0.000 2.591 72 N HA 0.372 5.111 4.740 -0.001 0.000 0.263 72 N C -1.520 174.094 175.510 0.173 0.000 1.308 72 N CA -0.979 52.147 53.050 0.127 0.000 0.837 72 N CB 2.307 40.810 38.487 0.027 0.000 1.548 72 N HN 0.700 nan 8.380 nan 0.000 0.493 73 H N -1.711 117.346 119.070 -0.022 0.000 2.981 73 H HA 0.674 5.229 4.556 -0.001 0.000 0.327 73 H C -1.799 173.493 175.328 -0.061 0.000 1.342 73 H CA -0.888 55.136 56.048 -0.041 0.000 1.123 73 H CB 1.160 30.904 29.762 -0.030 0.000 1.851 73 H HN 0.798 nan 8.280 nan 0.000 0.531 74 S N 0.769 116.419 115.700 -0.084 0.000 2.500 74 S HA 0.657 5.127 4.470 -0.001 0.000 0.301 74 S C -0.781 173.747 174.600 -0.119 0.000 1.092 74 S CA -0.738 57.365 58.200 -0.161 0.000 1.030 74 S CB 1.841 64.960 63.200 -0.135 0.000 1.031 74 S HN 0.496 nan 8.310 nan 0.000 0.483 75 V N 3.217 123.034 119.914 -0.161 0.000 2.531 75 V HA 0.549 4.668 4.120 -0.001 0.000 0.301 75 V C -0.832 175.143 176.094 -0.198 0.000 1.034 75 V CA -0.699 61.490 62.300 -0.185 0.000 0.865 75 V CB 1.447 33.144 31.823 -0.210 0.000 0.995 75 V HN 0.909 nan 8.190 nan 0.000 0.424 76 L N 5.259 126.346 121.223 -0.228 0.000 2.296 76 L HA 0.687 5.026 4.340 -0.001 0.000 0.286 76 L C -0.978 175.760 176.870 -0.221 0.000 1.023 76 L CA 0.143 54.909 54.840 -0.123 0.000 0.812 76 L CB 1.088 43.084 42.059 -0.105 0.000 1.223 76 L HN 0.458 nan 8.230 nan 0.000 0.421 77 F N 5.437 125.461 119.950 0.122 0.000 2.404 77 F HA 0.535 5.061 4.527 -0.001 0.000 0.345 77 F C 0.467 176.444 175.800 0.295 0.000 1.110 77 F CA -0.204 57.912 58.000 0.193 0.000 1.130 77 F CB 1.073 40.200 39.000 0.212 0.000 1.129 77 F HN 0.698 nan 8.300 nan 0.000 0.500 78 N N 1.535 120.486 118.700 0.418 0.000 2.927 78 N HA 0.344 5.083 4.740 -0.001 0.000 0.248 78 N C -1.343 174.349 175.510 0.304 0.000 1.443 78 N CA -1.200 52.075 53.050 0.375 0.000 0.870 78 N CB 1.091 39.794 38.487 0.359 0.000 1.444 78 N HN 0.447 nan 8.380 nan 0.000 0.519 79 R N 0.178 120.810 120.500 0.221 0.000 2.570 79 R HA 0.238 4.578 4.340 -0.001 0.000 0.277 79 R C 0.354 176.745 176.300 0.151 0.000 1.039 79 R CA -0.428 55.770 56.100 0.163 0.000 1.065 79 R CB 0.526 30.870 30.300 0.072 0.000 0.964 79 R HN 0.429 nan 8.270 nan 0.000 0.428 80 V N 3.723 123.720 119.914 0.139 0.000 2.963 80 V HA 0.017 4.136 4.120 -0.001 0.000 0.306 80 V C 0.351 176.500 176.094 0.091 0.000 1.077 80 V CA -0.172 62.193 62.300 0.107 0.000 1.124 80 V CB 0.639 32.522 31.823 0.099 0.000 0.987 80 V HN 0.624 nan 8.190 nan 0.000 0.487 81 R N 4.120 124.665 120.500 0.075 0.000 2.538 81 R HA 0.213 4.553 4.340 -0.001 0.000 0.282 81 R C -0.217 176.124 176.300 0.067 0.000 1.009 81 R CA 0.295 56.436 56.100 0.068 0.000 1.063 81 R CB -0.377 29.955 30.300 0.053 0.000 0.945 81 R HN 0.791 nan 8.270 nan 0.000 0.414 82 D N 3.336 123.779 120.400 0.072 0.000 2.478 82 D HA 0.011 4.650 4.640 -0.001 0.000 0.240 82 D C 0.775 177.119 176.300 0.074 0.000 1.364 82 D CA -0.497 53.546 54.000 0.071 0.000 0.987 82 D CB 1.266 42.113 40.800 0.079 0.000 1.328 82 D HN 0.207 nan 8.370 nan 0.000 0.584 83 L N 3.793 125.054 121.223 0.062 0.000 2.013 83 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 83 L C 1.920 178.837 176.870 0.078 0.000 1.073 83 L CA 2.305 57.181 54.840 0.060 0.000 0.753 83 L CB -0.792 41.295 42.059 0.047 0.000 0.890 83 L HN 0.434 nan 8.230 nan 0.000 0.432 84 T N -0.024 114.582 114.554 0.087 0.000 2.674 84 T HA -0.153 4.196 4.350 -0.001 0.000 0.265 84 T C 1.881 176.675 174.700 0.157 0.000 1.039 84 T CA 1.515 63.691 62.100 0.127 0.000 1.150 84 T CB -0.669 68.249 68.868 0.084 0.000 0.864 84 T HN 0.543 nan 8.240 nan 0.000 0.427 85 A N 1.243 124.137 122.820 0.123 0.000 2.019 85 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 85 A C 2.166 179.870 177.584 0.200 0.000 1.164 85 A CA 1.520 53.670 52.037 0.187 0.000 0.644 85 A CB -0.430 18.696 19.000 0.209 0.000 0.805 85 A HN 0.587 nan 8.150 nan 0.000 0.449 86 E N -0.600 119.683 120.200 0.138 0.000 2.086 86 E HA 0.013 4.363 4.350 -0.001 0.000 0.190 86 E C 1.792 178.430 176.600 0.062 0.000 0.975 86 E CA 0.562 57.029 56.400 0.112 0.000 0.813 86 E CB -0.178 29.574 29.700 0.087 0.000 0.768 86 E HN 0.650 nan 8.360 nan 0.000 0.457 87 I N 0.055 120.650 120.570 0.043 0.000 2.194 87 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 87 I C 1.881 177.913 176.117 -0.141 0.000 1.093 87 I CA 1.438 62.715 61.300 -0.039 0.000 1.355 87 I CB -0.171 37.811 38.000 -0.029 0.000 1.046 87 I HN 0.233 nan 8.210 nan 0.000 0.413 88 W N -0.399 120.710 121.300 -0.319 0.000 2.441 88 W HA -0.062 4.597 4.660 -0.001 0.000 0.302 88 W C 1.872 178.013 176.519 -0.630 0.000 1.191 88 W CA 0.859 57.814 57.345 -0.651 0.000 1.327 88 W CB -0.173 28.563 29.460 -1.206 0.000 1.128 88 W HN -0.034 nan 8.180 nan 0.000 0.522 89 F N -1.029 119.054 119.950 0.222 0.000 2.728 89 F HA 0.525 5.051 4.527 -0.001 0.000 0.314 89 F C 0.868 176.705 175.800 0.061 0.000 1.094 89 F CA 0.289 58.363 58.000 0.124 0.000 1.217 89 F CB 0.075 39.130 39.000 0.092 0.000 1.056 89 F HN -0.135 nan 8.300 nan 0.000 0.577 90 G N 0.777 109.687 108.800 0.185 0.000 2.375 90 G HA2 0.004 3.964 3.960 -0.001 0.000 0.663 90 G HA3 0.004 3.964 3.960 -0.001 0.000 0.663 90 G C -0.846 174.116 174.900 0.104 0.000 1.391 90 G CA -1.406 43.766 45.100 0.119 0.000 0.949 90 G HN 0.032 nan 8.290 nan 0.000 0.646 91 R N 0.232 120.781 120.500 0.081 0.000 2.640 91 R HA 0.340 4.680 4.340 -0.001 0.000 0.270 91 R C 0.554 176.909 176.300 0.091 0.000 1.024 91 R CA 0.301 56.449 56.100 0.080 0.000 1.085 91 R CB 0.457 30.800 30.300 0.072 0.000 0.963 91 R HN 0.520 nan 8.270 nan 0.000 0.426 92 R N 1.677 122.236 120.500 0.098 0.000 2.637 92 R HA 0.126 4.466 4.340 -0.001 0.000 0.291 92 R C 0.789 177.168 176.300 0.132 0.000 0.963 92 R CA -0.763 55.409 56.100 0.120 0.000 0.901 92 R CB 1.328 31.693 30.300 0.108 0.000 1.160 92 R HN 0.384 nan 8.270 nan 0.000 0.457 93 L N 1.877 123.214 121.223 0.191 0.000 2.017 93 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 93 L C 0.812 177.726 176.870 0.072 0.000 1.073 93 L CA 2.551 57.470 54.840 0.131 0.000 0.745 93 L CB -0.521 41.618 42.059 0.134 0.000 0.894 93 L HN 0.970 nan 8.230 nan 0.000 0.432 94 G N -1.702 107.153 108.800 0.092 0.000 2.782 94 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.228 94 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.228 94 G C 0.128 175.039 174.900 0.019 0.000 1.372 94 G CA 0.276 45.414 45.100 0.063 0.000 0.862 94 G HN 0.342 nan 8.290 nan 0.000 0.547 95 Q N -0.766 119.043 119.800 0.014 0.000 2.163 95 Q HA 0.133 4.473 4.340 -0.001 0.000 0.198 95 Q C 2.284 178.264 176.000 -0.033 0.000 0.954 95 Q CA 1.870 57.664 55.803 -0.016 0.000 0.851 95 Q CB -0.083 28.652 28.738 -0.006 0.000 0.928 95 Q HN 0.604 nan 8.270 nan 0.000 0.459 96 D N -0.029 120.360 120.400 -0.019 0.000 2.117 96 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 96 D C 1.427 177.707 176.300 -0.033 0.000 0.982 96 D CA 1.494 55.480 54.000 -0.023 0.000 0.828 96 D CB -0.115 40.679 40.800 -0.010 0.000 0.967 96 D HN 0.276 nan 8.370 nan 0.000 0.464 97 A N 0.357 123.158 122.820 -0.031 0.000 2.123 97 A HA 0.266 4.585 4.320 -0.001 0.000 0.214 97 A C 2.160 179.700 177.584 -0.074 0.000 1.152 97 A CA 1.230 53.243 52.037 -0.039 0.000 0.728 97 A CB -0.260 18.727 19.000 -0.021 0.000 0.814 97 A HN 0.183 nan 8.150 nan 0.000 0.464 98 A N 1.020 123.780 122.820 -0.100 0.000 1.877 98 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 98 A C 0.200 177.690 177.584 -0.157 0.000 1.186 98 A CA 1.772 53.708 52.037 -0.169 0.000 0.620 98 A CB -1.593 17.287 19.000 -0.200 0.000 0.822 98 A HN 0.423 nan 8.150 nan 0.000 0.443 99 P HA -0.204 nan 4.420 nan 0.000 0.215 99 P C 1.581 178.826 177.300 -0.092 0.000 1.157 99 P CA 1.555 64.593 63.100 -0.103 0.000 0.874 99 P CB -0.016 31.637 31.700 -0.078 0.000 0.790 100 E N -0.298 119.856 120.200 -0.076 0.000 2.112 100 E HA -0.185 4.165 4.350 -0.001 0.000 0.190 100 E C 1.925 178.483 176.600 -0.069 0.000 0.979 100 E CA 1.102 57.465 56.400 -0.061 0.000 0.814 100 E CB -0.094 29.579 29.700 -0.044 0.000 0.762 100 E HN -0.055 nan 8.360 nan 0.000 0.460 101 K N 0.500 120.849 120.400 -0.085 0.000 2.062 101 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 101 K C 1.997 178.521 176.600 -0.126 0.000 1.051 101 K CA 1.027 57.260 56.287 -0.089 0.000 0.941 101 K CB -0.100 32.344 32.500 -0.093 0.000 0.719 101 K HN 0.144 nan 8.250 nan 0.000 0.440 102 L N -1.333 119.783 121.223 -0.177 0.000 2.664 102 L HA 0.311 4.651 4.340 -0.001 0.000 0.233 102 L C 0.708 177.476 176.870 -0.172 0.000 1.113 102 L CA 0.174 54.878 54.840 -0.226 0.000 0.896 102 L CB 0.317 42.175 42.059 -0.335 0.000 1.163 102 L HN 0.441 nan 8.230 nan 0.000 0.497 103 G N 1.797 110.522 108.800 -0.124 0.000 2.225 103 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 103 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 103 G C 0.038 174.878 174.900 -0.101 0.000 1.060 103 G CA 0.320 45.365 45.100 -0.092 0.000 0.833 103 G HN 0.252 nan 8.290 nan 0.000 0.498 104 V N -3.875 115.968 119.914 -0.117 0.000 2.881 104 V HA 0.781 4.901 4.120 -0.001 0.000 0.316 104 V C 0.918 176.962 176.094 -0.083 0.000 1.070 104 V CA -0.136 62.098 62.300 -0.111 0.000 0.976 104 V CB 1.937 33.673 31.823 -0.145 0.000 1.038 104 V HN 0.003 nan 8.190 nan 0.000 0.446 105 D N 0.775 121.142 120.400 -0.055 0.000 2.183 105 D HA 0.112 4.751 4.640 -0.001 0.000 0.205 105 D C 0.732 177.005 176.300 -0.045 0.000 0.962 105 D CA 1.195 55.177 54.000 -0.030 0.000 0.849 105 D CB 0.405 41.221 40.800 0.026 0.000 0.978 105 D HN 0.512 nan 8.370 nan 0.000 0.488 106 R N -0.485 119.979 120.500 -0.060 0.000 2.771 106 R HA 0.702 5.042 4.340 -0.001 0.000 0.274 106 R C -1.360 174.854 176.300 -0.144 0.000 0.987 106 R CA -0.652 55.395 56.100 -0.089 0.000 0.908 106 R CB 2.736 32.992 30.300 -0.073 0.000 1.213 106 R HN -0.064 nan 8.270 nan 0.000 0.468 107 A N 2.876 125.605 122.820 -0.151 0.000 2.422 107 A HA 0.730 5.050 4.320 -0.001 0.000 0.302 107 A C -1.262 176.212 177.584 -0.183 0.000 1.041 107 A CA -0.588 51.341 52.037 -0.179 0.000 0.708 107 A CB 1.211 20.135 19.000 -0.126 0.000 1.257 107 A HN 0.515 nan 8.150 nan 0.000 0.414 108 L N 1.158 122.219 121.223 -0.270 0.000 2.333 108 L HA 0.793 5.132 4.340 -0.001 0.000 0.263 108 L C 0.610 177.498 176.870 0.030 0.000 1.014 108 L CA -1.057 53.679 54.840 -0.173 0.000 0.820 108 L CB 2.096 43.961 42.059 -0.323 0.000 1.352 108 L HN 0.839 nan 8.230 nan 0.000 0.421 109 A N 0.303 123.204 122.820 0.135 0.000 2.477 109 A HA 0.137 4.456 4.320 -0.001 0.000 0.246 109 A C 0.482 178.294 177.584 0.379 0.000 1.078 109 A CA -0.001 52.171 52.037 0.225 0.000 0.770 109 A CB -0.131 18.965 19.000 0.160 0.000 1.011 109 A HN 0.734 nan 8.150 nan 0.000 0.494 110 F N 2.951 123.057 119.950 0.260 0.000 2.216 110 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 110 F C 2.438 178.327 175.800 0.148 0.000 1.085 110 F CA 2.288 60.438 58.000 0.251 0.000 1.326 110 F CB -0.041 39.070 39.000 0.185 0.000 1.027 110 F HN 0.581 nan 8.300 nan 0.000 0.497 111 S N -0.888 114.917 115.700 0.175 0.000 2.469 111 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 111 S C 1.415 176.002 174.600 -0.021 0.000 0.998 111 S CA 1.046 59.279 58.200 0.056 0.000 0.957 111 S CB -0.444 62.828 63.200 0.119 0.000 0.764 111 S HN 0.461 nan 8.310 nan 0.000 0.514 112 E N 0.522 120.737 120.200 0.024 0.000 2.463 112 E HA 0.306 4.655 4.350 -0.001 0.000 0.193 112 E C 1.356 177.938 176.600 -0.029 0.000 1.041 112 E CA -0.162 56.265 56.400 0.044 0.000 0.879 112 E CB -0.079 29.700 29.700 0.132 0.000 0.997 112 E HN 0.630 nan 8.360 nan 0.000 0.478 113 I N 1.286 121.690 120.570 -0.277 0.000 2.286 113 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 113 I C 1.465 177.384 176.117 -0.330 0.000 1.115 113 I CA 1.013 61.942 61.300 -0.617 0.000 1.392 113 I CB 0.201 37.596 38.000 -1.008 0.000 1.065 113 I HN -0.015 nan 8.210 nan 0.000 0.418 114 N N 0.454 119.043 118.700 -0.185 0.000 2.331 114 N HA -0.181 4.559 4.740 -0.001 0.000 0.180 114 N C 1.689 177.260 175.510 0.102 0.000 1.019 114 N CA 1.001 54.024 53.050 -0.044 0.000 0.881 114 N CB -0.154 38.305 38.487 -0.046 0.000 0.972 114 N HN 0.443 nan 8.380 nan 0.000 0.435 115 Q N 0.150 120.005 119.800 0.091 0.000 2.389 115 Q HA 0.131 4.471 4.340 -0.001 0.000 0.204 115 Q C 1.473 177.537 176.000 0.106 0.000 0.944 115 Q CA 0.741 56.657 55.803 0.189 0.000 0.908 115 Q CB 0.321 29.126 28.738 0.112 0.000 1.002 115 Q HN 0.292 nan 8.270 nan 0.000 0.493 116 Q N -1.321 118.499 119.800 0.033 0.000 2.431 116 Q HA 0.128 4.467 4.340 -0.001 0.000 0.244 116 Q C 1.697 177.671 176.000 -0.043 0.000 0.880 116 Q CA 0.096 55.893 55.803 -0.009 0.000 0.954 116 Q CB -0.018 28.863 28.738 0.239 0.000 1.105 116 Q HN 0.283 nan 8.270 nan 0.000 0.558 117 L N 1.499 122.706 121.223 -0.026 0.000 2.046 117 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 117 L C 2.408 179.295 176.870 0.028 0.000 1.077 117 L CA 1.864 56.699 54.840 -0.008 0.000 0.747 117 L CB -0.912 41.085 42.059 -0.103 0.000 0.896 117 L HN 0.283 nan 8.230 nan 0.000 0.432 118 Y N -0.874 119.427 120.300 0.001 0.000 2.207 118 Y HA -0.211 4.339 4.550 -0.001 0.000 0.287 118 Y C 2.214 178.129 175.900 0.026 0.000 1.156 118 Y CA 1.520 59.625 58.100 0.007 0.000 1.182 118 Y CB -1.236 37.222 38.460 -0.004 0.000 0.979 118 Y HN 0.327 nan 8.280 nan 0.000 0.521 119 Q N 0.631 120.043 119.800 -0.647 0.000 2.167 119 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 119 Q C 2.228 178.148 176.000 -0.133 0.000 0.970 119 Q CA 1.682 57.228 55.803 -0.428 0.000 0.855 119 Q CB -0.168 28.292 28.738 -0.465 0.000 0.911 119 Q HN 0.594 nan 8.270 nan 0.000 0.438 120 L N -0.030 121.154 121.223 -0.065 0.000 2.240 120 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 120 L C 1.941 178.827 176.870 0.028 0.000 1.106 120 L CA 0.611 55.459 54.840 0.012 0.000 0.793 120 L CB -0.103 41.991 42.059 0.058 0.000 0.927 120 L HN 0.214 nan 8.230 nan 0.000 0.446 121 L N -0.831 120.413 121.223 0.036 0.000 2.477 121 L HA 0.042 4.381 4.340 -0.001 0.000 0.220 121 L C 0.791 177.692 176.870 0.051 0.000 1.106 121 L CA -0.287 54.584 54.840 0.051 0.000 0.851 121 L CB -0.411 41.687 42.059 0.063 0.000 0.994 121 L HN 0.229 nan 8.230 nan 0.000 0.462 122 N N 1.311 120.042 118.700 0.051 0.000 2.411 122 N HA 0.092 4.832 4.740 -0.001 0.000 0.261 122 N C 1.122 176.656 175.510 0.040 0.000 1.248 122 N CA 1.321 54.406 53.050 0.058 0.000 0.885 122 N CB 0.725 39.248 38.487 0.058 0.000 1.062 122 N HN 0.313 nan 8.380 nan 0.000 0.471 123 G N 2.360 111.182 108.800 0.037 0.000 2.205 123 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 123 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 123 G C 0.109 175.024 174.900 0.026 0.000 0.980 123 G CA 0.423 45.540 45.100 0.028 0.000 0.632 123 G HN 0.544 nan 8.290 nan 0.000 0.533 124 L N 0.538 121.779 121.223 0.030 0.000 2.418 124 L HA 0.389 4.728 4.340 -0.001 0.000 0.265 124 L C 1.095 177.977 176.870 0.019 0.000 1.143 124 L CA -0.629 54.229 54.840 0.030 0.000 0.809 124 L CB 0.545 42.627 42.059 0.037 0.000 1.124 124 L HN -0.065 nan 8.230 nan 0.000 0.456 125 D N 0.405 120.814 120.400 0.016 0.000 2.240 125 D HA 0.071 4.710 4.640 -0.001 0.000 0.206 125 D C 0.051 176.337 176.300 -0.023 0.000 0.963 125 D CA 0.999 55.000 54.000 0.002 0.000 0.863 125 D CB 0.664 41.469 40.800 0.008 0.000 0.973 125 D HN 0.127 nan 8.370 nan 0.000 0.501 126 V N 0.897 120.791 119.914 -0.034 0.000 2.709 126 V HA 0.364 4.484 4.120 -0.001 0.000 0.308 126 V C -0.564 175.463 176.094 -0.112 0.000 1.062 126 V CA -0.977 61.249 62.300 -0.123 0.000 0.901 126 V CB 2.977 34.672 31.823 -0.212 0.000 1.003 126 V HN -0.207 nan 8.190 nan 0.000 0.425 127 V N 5.473 125.303 119.914 -0.141 0.000 2.495 127 V HA 0.612 4.731 4.120 -0.001 0.000 0.298 127 V C -1.439 174.600 176.094 -0.092 0.000 1.031 127 V CA -0.360 61.920 62.300 -0.032 0.000 0.871 127 V CB 1.614 33.463 31.823 0.042 0.000 0.988 127 V HN 0.752 nan 8.190 nan 0.000 0.432 128 Y N 6.605 127.028 120.300 0.205 0.000 2.341 128 Y HA 0.662 5.211 4.550 -0.001 0.000 0.340 128 Y C 0.100 176.292 175.900 0.487 0.000 0.997 128 Y CA -0.028 58.261 58.100 0.316 0.000 1.149 128 Y CB 1.017 39.700 38.460 0.372 0.000 1.171 128 Y HN 0.866 nan 8.280 nan 0.000 0.494 129 H N 1.506 120.734 119.070 0.262 0.000 3.029 129 H HA 0.658 5.214 4.556 -0.001 0.000 0.358 129 H C -1.451 173.733 175.328 -0.240 0.000 1.129 129 H CA -1.015 55.124 56.048 0.152 0.000 1.230 129 H CB 1.368 31.222 29.762 0.153 0.000 1.827 129 H HN 0.673 nan 8.280 nan 0.000 0.530 130 A N 4.906 127.167 122.820 -0.931 0.000 2.807 130 A HA 0.228 4.548 4.320 -0.001 0.000 0.307 130 A C 0.226 177.206 177.584 -1.008 0.000 1.532 130 A CA -0.449 50.975 52.037 -1.023 0.000 1.215 130 A CB -0.514 17.849 19.000 -1.061 0.000 1.127 130 A HN 0.767 nan 8.150 nan 0.000 0.543 131 Q N 1.254 120.573 119.800 -0.802 0.000 2.313 131 Q HA 0.415 4.754 4.340 -0.001 0.000 0.266 131 Q C 1.205 177.021 176.000 -0.308 0.000 0.989 131 Q CA 1.237 56.745 55.803 -0.491 0.000 0.890 131 Q CB 0.371 28.979 28.738 -0.217 0.000 1.200 131 Q HN 1.402 nan 8.270 nan 0.000 0.396 132 G N 3.152 111.828 108.800 -0.207 0.000 2.175 132 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.244 132 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.244 132 G C 0.611 175.410 174.900 -0.169 0.000 0.982 132 G CA 0.483 45.496 45.100 -0.145 0.000 0.641 132 G HN 0.690 nan 8.290 nan 0.000 0.527 133 E N -0.642 119.398 120.200 -0.267 0.000 2.051 133 E HA 0.231 4.580 4.350 -0.001 0.000 0.189 133 E C 0.170 176.561 176.600 -0.349 0.000 0.979 133 E CA 0.906 57.076 56.400 -0.384 0.000 0.803 133 E CB 0.047 29.409 29.700 -0.563 0.000 0.761 133 E HN 0.519 nan 8.360 nan 0.000 0.451 134 Y N -1.180 119.087 120.300 -0.056 0.000 2.406 134 Y HA 0.560 5.110 4.550 -0.001 0.000 0.340 134 Y C 0.660 176.509 175.900 -0.084 0.000 0.975 134 Y CA -0.841 57.249 58.100 -0.017 0.000 1.056 134 Y CB 1.652 40.130 38.460 0.029 0.000 1.210 134 Y HN 0.024 nan 8.280 nan 0.000 0.448 135 A N 2.840 125.759 122.820 0.166 0.000 1.933 135 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 135 A C 1.836 179.446 177.584 0.043 0.000 1.175 135 A CA 2.011 54.093 52.037 0.076 0.000 0.628 135 A CB -1.087 17.965 19.000 0.087 0.000 0.814 135 A HN 0.934 nan 8.150 nan 0.000 0.444 136 Y N -0.745 119.573 120.300 0.029 0.000 2.293 136 Y HA 0.111 4.660 4.550 -0.001 0.000 0.291 136 Y C 2.292 178.154 175.900 -0.063 0.000 1.137 136 Y CA 0.792 58.895 58.100 0.004 0.000 1.202 136 Y CB -0.735 37.739 38.460 0.022 0.000 0.990 136 Y HN 0.210 nan 8.280 nan 0.000 0.537 137 A N 0.887 123.056 122.820 -1.085 0.000 1.897 137 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 137 A C 1.823 178.984 177.584 -0.705 0.000 1.181 137 A CA 1.633 52.856 52.037 -1.357 0.000 0.620 137 A CB -0.809 17.246 19.000 -1.575 0.000 0.821 137 A HN 0.517 nan 8.150 nan 0.000 0.443 138 D N -0.037 120.173 120.400 -0.317 0.000 2.123 138 D HA -0.122 4.517 4.640 -0.001 0.000 0.196 138 D C 2.053 178.270 176.300 -0.139 0.000 0.992 138 D CA 1.468 55.393 54.000 -0.125 0.000 0.833 138 D CB -0.504 40.281 40.800 -0.026 0.000 0.954 138 D HN 0.207 nan 8.370 nan 0.000 0.455 139 V N 1.147 120.992 119.914 -0.116 0.000 2.295 139 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 139 V C 2.531 178.580 176.094 -0.074 0.000 1.049 139 V CA 1.144 63.406 62.300 -0.063 0.000 1.024 139 V CB -0.349 31.466 31.823 -0.012 0.000 0.648 139 V HN 0.196 nan 8.190 nan 0.000 0.447 140 I N -0.478 120.030 120.570 -0.103 0.000 2.179 140 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 140 I C 2.349 178.427 176.117 -0.066 0.000 1.088 140 I CA 1.295 62.559 61.300 -0.060 0.000 1.357 140 I CB -0.357 37.649 38.000 0.010 0.000 1.051 140 I HN 0.151 nan 8.210 nan 0.000 0.409 141 V N 1.078 120.903 119.914 -0.148 0.000 2.307 141 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 141 V C 2.089 178.121 176.094 -0.103 0.000 1.045 141 V CA 1.820 64.023 62.300 -0.161 0.000 1.024 141 V CB -0.829 30.720 31.823 -0.458 0.000 0.651 141 V HN 0.435 nan 8.190 nan 0.000 0.449 142 N N 0.358 118.999 118.700 -0.098 0.000 2.223 142 N HA -0.117 4.622 4.740 -0.001 0.000 0.185 142 N C 2.044 177.528 175.510 -0.045 0.000 1.016 142 N CA 1.678 54.694 53.050 -0.056 0.000 0.863 142 N CB -0.360 38.099 38.487 -0.046 0.000 0.983 142 N HN 0.413 nan 8.380 nan 0.000 0.429 143 S N 0.654 116.326 115.700 -0.046 0.000 2.371 143 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 143 S C 2.116 176.692 174.600 -0.041 0.000 1.029 143 S CA 0.823 58.996 58.200 -0.044 0.000 0.978 143 S CB -0.250 62.924 63.200 -0.043 0.000 0.833 143 S HN 0.479 nan 8.310 nan 0.000 0.466 144 A N 1.842 124.654 122.820 -0.014 0.000 1.883 144 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 144 A C 2.116 179.716 177.584 0.026 0.000 1.186 144 A CA 1.298 53.358 52.037 0.038 0.000 0.624 144 A CB -0.848 18.191 19.000 0.065 0.000 0.822 144 A HN 0.447 nan 8.150 nan 0.000 0.444 145 L N -1.161 120.064 121.223 0.003 0.000 2.093 145 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 145 L C 2.653 179.515 176.870 -0.014 0.000 1.085 145 L CA 1.602 56.443 54.840 0.002 0.000 0.755 145 L CB -0.447 41.607 42.059 -0.008 0.000 0.904 145 L HN 0.410 nan 8.230 nan 0.000 0.435 146 E N 0.784 120.966 120.200 -0.031 0.000 2.077 146 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 146 E C 2.100 178.662 176.600 -0.063 0.000 0.989 146 E CA 1.418 57.793 56.400 -0.042 0.000 0.800 146 E CB 0.059 29.732 29.700 -0.045 0.000 0.746 146 E HN 0.229 nan 8.360 nan 0.000 0.452 147 K N -0.367 119.974 120.400 -0.099 0.000 2.097 147 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 147 K C 2.129 178.658 176.600 -0.119 0.000 1.049 147 K CA 1.241 57.423 56.287 -0.175 0.000 0.933 147 K CB -0.128 32.147 32.500 -0.375 0.000 0.717 147 K HN 0.163 nan 8.250 nan 0.000 0.442 148 L N 0.140 121.338 121.223 -0.041 0.000 2.072 148 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 148 L C 2.455 179.325 176.870 0.001 0.000 1.079 148 L CA 1.132 55.983 54.840 0.017 0.000 0.752 148 L CB -0.322 41.773 42.059 0.060 0.000 0.906 148 L HN 0.097 nan 8.230 nan 0.000 0.436 149 R N 0.448 120.942 120.500 -0.010 0.000 2.091 149 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 149 R C 1.789 178.079 176.300 -0.017 0.000 1.136 149 R CA 1.399 57.492 56.100 -0.011 0.000 0.959 149 R CB -0.098 30.193 30.300 -0.015 0.000 0.856 149 R HN 0.278 nan 8.270 nan 0.000 0.437 150 K N -0.812 119.570 120.400 -0.030 0.000 2.387 150 K HA 0.097 4.417 4.320 -0.001 0.000 0.198 150 K C 0.823 177.402 176.600 -0.035 0.000 1.022 150 K CA 0.212 56.480 56.287 -0.033 0.000 1.128 150 K CB 1.198 33.673 32.500 -0.042 0.000 0.853 150 K HN 0.149 nan 8.250 nan 0.000 0.523 151 G N 0.820 109.602 108.800 -0.031 0.000 3.820 151 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.293 151 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.293 151 G C 0.905 175.805 174.900 0.000 0.000 1.152 151 G CA -0.260 44.826 45.100 -0.023 0.000 0.921 151 G HN 0.219 nan 8.290 nan 0.000 0.544 152 S N 0.308 116.008 115.700 -0.001 0.000 2.423 152 S HA -0.111 4.359 4.470 -0.001 0.000 0.231 152 S C 2.116 176.719 174.600 0.006 0.000 1.014 152 S CA 0.517 58.720 58.200 0.005 0.000 0.965 152 S CB -0.180 63.021 63.200 0.002 0.000 0.785 152 S HN 0.392 nan 8.310 nan 0.000 0.495 153 R N 0.588 121.089 120.500 0.002 0.000 2.152 153 R HA 0.046 4.386 4.340 -0.001 0.000 0.232 153 R C 1.444 177.750 176.300 0.009 0.000 1.117 153 R CA 1.407 57.508 56.100 0.003 0.000 0.981 153 R CB -0.187 30.112 30.300 -0.002 0.000 0.870 153 R HN 0.457 nan 8.270 nan 0.000 0.451 154 Q N 0.037 119.845 119.800 0.013 0.000 2.204 154 Q HA 0.143 4.482 4.340 -0.001 0.000 0.209 154 Q C -0.620 175.400 176.000 0.035 0.000 0.861 154 Q CA -0.068 55.751 55.803 0.026 0.000 0.971 154 Q CB 0.480 29.239 28.738 0.035 0.000 1.095 154 Q HN 0.193 nan 8.270 nan 0.000 0.486 155 N N -0.032 118.683 118.700 0.026 0.000 2.747 155 N HA -0.194 4.546 4.740 -0.001 0.000 0.249 155 N C -1.062 174.470 175.510 0.038 0.000 1.107 155 N CA 0.659 53.725 53.050 0.027 0.000 0.707 155 N CB -1.749 36.751 38.487 0.023 0.000 1.054 155 N HN 0.321 nan 8.380 nan 0.000 0.555 156 L N 0.528 121.777 121.223 0.044 0.000 2.325 156 L HA 0.557 4.896 4.340 -0.001 0.000 0.279 156 L C 0.973 177.867 176.870 0.041 0.000 1.054 156 L CA -0.435 54.441 54.840 0.060 0.000 0.804 156 L CB 1.763 43.873 42.059 0.086 0.000 1.200 156 L HN 0.159 nan 8.230 nan 0.000 0.436 157 T N -0.515 114.065 114.554 0.044 0.000 2.893 157 T HA 0.780 5.129 4.350 -0.001 0.000 0.293 157 T C -0.455 174.266 174.700 0.036 0.000 1.027 157 T CA -0.808 61.311 62.100 0.031 0.000 0.988 157 T CB 1.970 70.851 68.868 0.023 0.000 1.043 157 T HN 0.659 nan 8.240 nan 0.000 0.461 158 A N 3.323 126.158 122.820 0.025 0.000 2.304 158 A HA 0.788 5.107 4.320 -0.001 0.000 0.301 158 A C -2.485 175.108 177.584 0.015 0.000 1.132 158 A CA -1.865 50.187 52.037 0.024 0.000 0.819 158 A CB -0.395 18.614 19.000 0.014 0.000 1.094 158 A HN 0.718 nan 8.150 nan 0.000 0.492 159 P HA 0.222 nan 4.420 nan 0.000 0.267 159 P C 0.410 177.706 177.300 -0.008 0.000 1.205 159 P CA 0.386 63.486 63.100 0.000 0.000 0.765 159 P CB 1.020 32.718 31.700 -0.004 0.000 0.828 160 A N 2.738 125.550 122.820 -0.012 0.000 2.169 160 A HA 0.087 4.406 4.320 -0.001 0.000 0.212 160 A C 0.735 178.304 177.584 -0.025 0.000 1.153 160 A CA 1.048 53.076 52.037 -0.015 0.000 0.756 160 A CB -0.338 18.655 19.000 -0.011 0.000 0.813 160 A HN 0.509 nan 8.150 nan 0.000 0.471 161 T N 0.529 115.058 114.554 -0.041 0.000 2.792 161 T HA 0.542 4.891 4.350 -0.001 0.000 0.280 161 T C -0.626 174.017 174.700 -0.095 0.000 0.990 161 T CA -0.153 61.909 62.100 -0.064 0.000 0.960 161 T CB 1.252 70.074 68.868 -0.076 0.000 0.939 161 T HN 0.341 nan 8.240 nan 0.000 0.439 162 M N 4.909 124.459 119.600 -0.082 0.000 2.243 162 M HA 0.620 5.099 4.480 -0.001 0.000 0.324 162 M C -1.750 174.484 176.300 -0.109 0.000 1.031 162 M CA -0.754 54.496 55.300 -0.084 0.000 0.949 162 M CB 0.749 33.341 32.600 -0.014 0.000 1.615 162 M HN 0.564 nan 8.290 nan 0.000 0.430 163 I N 3.353 123.820 120.570 -0.172 0.000 2.465 163 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 163 I C -0.712 175.428 176.117 0.038 0.000 1.014 163 I CA -0.851 60.395 61.300 -0.090 0.000 1.093 163 I CB 1.970 39.878 38.000 -0.153 0.000 1.267 163 I HN 0.595 nan 8.210 nan 0.000 0.431 164 D N 6.757 127.148 120.400 -0.015 0.000 2.358 164 D HA -0.005 4.634 4.640 -0.001 0.000 0.258 164 D C 0.892 177.191 176.300 -0.001 0.000 1.223 164 D CA -0.188 53.728 54.000 -0.140 0.000 0.886 164 D CB 0.650 41.335 40.800 -0.191 0.000 1.120 164 D HN 0.511 nan 8.370 nan 0.000 0.482 165 W N 3.969 125.339 121.300 0.115 0.000 2.937 165 W HA 0.059 4.718 4.660 -0.001 0.000 0.245 165 W C 1.143 177.634 176.519 -0.047 0.000 1.306 165 W CA -0.588 56.802 57.345 0.076 0.000 1.470 165 W CB -0.352 29.146 29.460 0.063 0.000 1.132 165 W HN 0.323 nan 8.180 nan 0.000 0.675 166 R N 1.348 121.716 120.500 -0.220 0.000 2.083 166 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 166 R C -0.245 175.852 176.300 -0.339 0.000 1.137 166 R CA 2.192 58.020 56.100 -0.452 0.000 0.951 166 R CB -1.757 28.106 30.300 -0.729 0.000 0.851 166 R HN 0.082 nan 8.270 nan 0.000 0.434 167 P HA -0.178 nan 4.420 nan 0.000 0.215 167 P C 1.366 178.700 177.300 0.057 0.000 1.157 167 P CA 1.222 64.318 63.100 -0.007 0.000 0.874 167 P CB 0.037 31.749 31.700 0.020 0.000 0.790 168 V N -0.732 119.239 119.914 0.095 0.000 2.307 168 V HA -0.171 3.949 4.120 -0.001 0.000 0.245 168 V C 2.448 178.637 176.094 0.158 0.000 1.045 168 V CA 1.662 64.034 62.300 0.120 0.000 1.024 168 V CB -1.047 30.845 31.823 0.116 0.000 0.651 168 V HN -0.052 nan 8.190 nan 0.000 0.449 169 V N -0.350 119.700 119.914 0.226 0.000 2.427 169 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 169 V C 2.186 178.407 176.094 0.213 0.000 1.051 169 V CA 2.099 64.570 62.300 0.286 0.000 1.048 169 V CB -0.940 31.169 31.823 0.477 0.000 0.666 169 V HN 0.681 nan 8.190 nan 0.000 0.456 170 H N -0.612 118.520 119.070 0.102 0.000 2.423 170 H HA -0.159 4.396 4.556 -0.001 0.000 0.297 170 H C 2.384 177.680 175.328 -0.054 0.000 1.075 170 H CA 1.205 57.248 56.048 -0.008 0.000 1.342 170 H CB 0.338 30.111 29.762 0.020 0.000 1.395 170 H HN 0.418 nan 8.280 nan 0.000 0.530 171 E N 1.246 121.522 120.200 0.128 0.000 2.106 171 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 171 E C 2.106 178.796 176.600 0.150 0.000 0.984 171 E CA 0.937 57.399 56.400 0.103 0.000 0.806 171 E CB -0.038 29.727 29.700 0.109 0.000 0.750 171 E HN 0.382 nan 8.360 nan 0.000 0.458 172 M N -0.291 119.384 119.600 0.126 0.000 2.117 172 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 172 M C 2.365 178.715 176.300 0.083 0.000 1.065 172 M CA 1.668 57.054 55.300 0.144 0.000 1.114 172 M CB -0.180 32.538 32.600 0.197 0.000 1.361 172 M HN -0.010 nan 8.290 nan 0.000 0.408 173 R N 0.026 120.450 120.500 -0.126 0.000 2.189 173 R HA -0.093 4.247 4.340 -0.001 0.000 0.223 173 R C 2.059 178.265 176.300 -0.157 0.000 1.092 173 R CA 0.779 56.721 56.100 -0.264 0.000 0.989 173 R CB -0.406 29.637 30.300 -0.427 0.000 0.876 173 R HN 0.241 nan 8.270 nan 0.000 0.457 174 L N -0.059 121.042 121.223 -0.203 0.000 2.201 174 L HA -0.024 4.315 4.340 -0.001 0.000 0.212 174 L C -0.076 176.473 176.870 -0.535 0.000 1.105 174 L CA 1.566 56.116 54.840 -0.483 0.000 0.775 174 L CB 0.068 41.733 42.059 -0.656 0.000 0.913 174 L HN -0.107 nan 8.230 nan 0.000 0.440 175 F N 0.868 120.726 119.950 -0.153 0.000 2.308 175 F HA 0.375 4.902 4.527 -0.001 0.000 0.370 175 F C 0.488 176.271 175.800 -0.027 0.000 1.100 175 F CA -0.945 57.001 58.000 -0.090 0.000 1.108 175 F CB 0.473 39.431 39.000 -0.069 0.000 1.293 175 F HN -0.295 nan 8.300 nan 0.000 0.478 176 K N 1.895 122.345 120.400 0.084 0.000 2.298 176 K HA 0.269 4.588 4.320 -0.001 0.000 0.280 176 K C 0.309 176.952 176.600 0.071 0.000 1.032 176 K CA -0.279 56.054 56.287 0.077 0.000 0.958 176 K CB 0.715 33.229 32.500 0.024 0.000 0.978 176 K HN 0.587 nan 8.250 nan 0.000 0.472 177 S N 2.611 118.341 115.700 0.050 0.000 2.624 177 S HA 0.247 4.717 4.470 -0.001 0.000 0.263 177 S C -1.626 172.961 174.600 -0.022 0.000 1.287 177 S CA -1.025 57.180 58.200 0.009 0.000 0.990 177 S CB 0.770 63.956 63.200 -0.023 0.000 0.950 177 S HN 0.349 nan 8.310 nan 0.000 0.561 178 P HA -0.101 nan 4.420 nan 0.000 0.216 178 P C 1.233 178.497 177.300 -0.060 0.000 1.150 178 P CA 1.366 64.445 63.100 -0.036 0.000 0.843 178 P CB -0.016 31.666 31.700 -0.029 0.000 0.787 179 E N -0.282 119.871 120.200 -0.078 0.000 2.077 179 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 179 E C 1.964 178.475 176.600 -0.149 0.000 0.989 179 E CA 1.001 57.340 56.400 -0.102 0.000 0.800 179 E CB -0.299 29.325 29.700 -0.127 0.000 0.746 179 E HN 0.454 nan 8.360 nan 0.000 0.452 180 E N 0.481 120.577 120.200 -0.172 0.000 2.106 180 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 180 E C 2.148 178.578 176.600 -0.283 0.000 0.984 180 E CA 0.667 56.875 56.400 -0.320 0.000 0.806 180 E CB -0.047 29.545 29.700 -0.181 0.000 0.750 180 E HN 0.268 nan 8.360 nan 0.000 0.458 181 I N 1.177 121.663 120.570 -0.139 0.000 2.286 181 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 181 I C 2.508 178.577 176.117 -0.080 0.000 1.115 181 I CA 0.872 62.119 61.300 -0.089 0.000 1.392 181 I CB -0.212 37.762 38.000 -0.044 0.000 1.065 181 I HN 0.069 nan 8.210 nan 0.000 0.418 182 A N 0.199 122.974 122.820 -0.075 0.000 1.930 182 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 182 A C 2.413 179.980 177.584 -0.028 0.000 1.175 182 A CA 1.506 53.517 52.037 -0.043 0.000 0.627 182 A CB -0.799 18.183 19.000 -0.029 0.000 0.815 182 A HN 0.237 nan 8.150 nan 0.000 0.443 183 V N -0.123 119.748 119.914 -0.072 0.000 2.307 183 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 183 V C 2.524 178.632 176.094 0.024 0.000 1.045 183 V CA 1.836 64.140 62.300 0.008 0.000 1.024 183 V CB -0.701 31.030 31.823 -0.153 0.000 0.651 183 V HN 0.562 nan 8.190 nan 0.000 0.449 184 L N -0.593 120.567 121.223 -0.105 0.000 2.131 184 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 184 L C 2.722 179.591 176.870 -0.002 0.000 1.092 184 L CA 1.514 56.344 54.840 -0.016 0.000 0.759 184 L CB -0.481 41.559 42.059 -0.032 0.000 0.903 184 L HN 0.239 nan 8.230 nan 0.000 0.435 185 R N -0.102 120.384 120.500 -0.024 0.000 2.070 185 R HA -0.228 4.112 4.340 -0.001 0.000 0.233 185 R C 2.459 178.724 176.300 -0.059 0.000 1.137 185 R CA 1.647 57.729 56.100 -0.030 0.000 0.945 185 R CB -0.117 30.165 30.300 -0.030 0.000 0.845 185 R HN 0.067 nan 8.270 nan 0.000 0.430 186 R N 0.362 120.815 120.500 -0.079 0.000 2.105 186 R HA -0.068 4.271 4.340 -0.001 0.000 0.239 186 R C 1.917 178.045 176.300 -0.286 0.000 1.135 186 R CA 1.830 57.803 56.100 -0.210 0.000 0.967 186 R CB -0.582 29.564 30.300 -0.256 0.000 0.861 186 R HN 0.332 nan 8.270 nan 0.000 0.442 187 A N -0.594 122.142 122.820 -0.140 0.000 1.902 187 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 187 A C 2.366 179.915 177.584 -0.059 0.000 1.181 187 A CA 1.664 53.657 52.037 -0.074 0.000 0.623 187 A CB -1.330 17.731 19.000 0.102 0.000 0.818 187 A HN 0.519 nan 8.150 nan 0.000 0.443 188 G N -0.579 108.205 108.800 -0.027 0.000 2.418 188 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 188 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 188 G C 1.447 176.335 174.900 -0.020 0.000 1.158 188 G CA 1.030 46.128 45.100 -0.004 0.000 0.771 188 G HN 0.649 nan 8.290 nan 0.000 0.545 189 E N -0.042 120.117 120.200 -0.070 0.000 2.047 189 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 189 E C 2.515 179.047 176.600 -0.113 0.000 0.987 189 E CA 0.584 56.930 56.400 -0.090 0.000 0.799 189 E CB -0.143 29.480 29.700 -0.129 0.000 0.752 189 E HN 0.459 nan 8.360 nan 0.000 0.449 190 I N 0.958 121.422 120.570 -0.178 0.000 2.208 190 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 190 I C 2.370 178.546 176.117 0.097 0.000 1.097 190 I CA 1.219 62.425 61.300 -0.156 0.000 1.363 190 I CB -0.321 37.570 38.000 -0.181 0.000 1.051 190 I HN 0.124 nan 8.210 nan 0.000 0.413 191 T N 0.561 115.179 114.554 0.108 0.000 2.777 191 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 191 T C 2.046 176.971 174.700 0.375 0.000 1.040 191 T CA 1.329 63.623 62.100 0.323 0.000 1.141 191 T CB -0.295 68.693 68.868 0.199 0.000 0.868 191 T HN 0.474 nan 8.240 nan 0.000 0.444 192 A N 1.305 124.234 122.820 0.182 0.000 1.902 192 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 192 A C 2.325 180.008 177.584 0.166 0.000 1.181 192 A CA 1.431 53.556 52.037 0.148 0.000 0.623 192 A CB -0.680 18.355 19.000 0.058 0.000 0.818 192 A HN 0.437 nan 8.150 nan 0.000 0.443 193 M N -0.672 119.000 119.600 0.121 0.000 2.159 193 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 193 M C 2.456 178.853 176.300 0.162 0.000 1.063 193 M CA 1.314 56.682 55.300 0.113 0.000 1.110 193 M CB -0.299 32.340 32.600 0.067 0.000 1.374 193 M HN 0.511 nan 8.290 nan 0.000 0.411 194 A N -0.682 122.275 122.820 0.228 0.000 1.898 194 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 194 A C 1.840 179.458 177.584 0.057 0.000 1.181 194 A CA 1.352 53.470 52.037 0.136 0.000 0.620 194 A CB -1.018 18.058 19.000 0.126 0.000 0.819 194 A HN 0.494 nan 8.150 nan 0.000 0.442 195 H N -0.795 118.342 119.070 0.112 0.000 2.389 195 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 195 H C 2.242 177.573 175.328 0.006 0.000 1.081 195 H CA 1.743 57.845 56.048 0.090 0.000 1.345 195 H CB -0.179 29.664 29.762 0.134 0.000 1.393 195 H HN 0.452 nan 8.280 nan 0.000 0.520 196 T N 0.707 115.335 114.554 0.124 0.000 2.708 196 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 196 T C 2.105 176.789 174.700 -0.026 0.000 1.037 196 T CA 1.274 63.389 62.100 0.025 0.000 1.146 196 T CB -0.046 68.846 68.868 0.041 0.000 0.865 196 T HN 0.363 nan 8.240 nan 0.000 0.435 197 R N 0.846 121.350 120.500 0.007 0.000 2.081 197 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 197 R C 2.563 178.836 176.300 -0.045 0.000 1.131 197 R CA 1.401 57.494 56.100 -0.011 0.000 0.960 197 R CB -0.440 29.872 30.300 0.021 0.000 0.856 197 R HN 0.364 nan 8.270 nan 0.000 0.436 198 A N 1.037 123.827 122.820 -0.051 0.000 1.902 198 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 198 A C 2.240 179.768 177.584 -0.094 0.000 1.181 198 A CA 1.631 53.650 52.037 -0.030 0.000 0.623 198 A CB -0.456 18.548 19.000 0.006 0.000 0.818 198 A HN 0.375 nan 8.150 nan 0.000 0.443 199 M N -0.964 118.432 119.600 -0.339 0.000 2.117 199 M HA -0.188 4.292 4.480 -0.001 0.000 0.262 199 M C 2.055 178.173 176.300 -0.302 0.000 1.065 199 M CA 1.793 56.674 55.300 -0.699 0.000 1.114 199 M CB -0.447 31.682 32.600 -0.785 0.000 1.361 199 M HN 0.495 nan 8.290 nan 0.000 0.408 200 E N -0.161 119.936 120.200 -0.172 0.000 2.150 200 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 200 E C 1.849 178.411 176.600 -0.062 0.000 0.985 200 E CA 0.764 57.107 56.400 -0.096 0.000 0.814 200 E CB 0.134 29.797 29.700 -0.063 0.000 0.752 200 E HN 0.320 nan 8.360 nan 0.000 0.466 201 K N 0.109 120.479 120.400 -0.050 0.000 2.323 201 K HA 0.059 4.379 4.320 -0.001 0.000 0.197 201 K C 0.736 177.332 176.600 -0.006 0.000 1.043 201 K CA -0.016 56.253 56.287 -0.030 0.000 0.997 201 K CB -0.156 32.326 32.500 -0.030 0.000 0.807 201 K HN 0.098 nan 8.250 nan 0.000 0.497 202 C N 3.398 122.718 119.300 0.032 0.000 2.634 202 C HA 0.161 4.620 4.460 -0.001 0.000 0.418 202 C C 0.084 175.100 174.990 0.044 0.000 1.373 202 C CA -0.169 58.903 59.018 0.090 0.000 1.756 202 C CB -0.725 27.183 27.740 0.280 0.000 2.589 202 C HN 0.246 nan 8.230 nan 0.000 0.602 203 R N 5.047 125.555 120.500 0.015 0.000 2.725 203 R HA 0.477 4.816 4.340 -0.001 0.000 0.277 203 R C -2.849 173.432 176.300 -0.031 0.000 0.987 203 R CA -2.183 53.910 56.100 -0.012 0.000 0.901 203 R CB 0.948 31.232 30.300 -0.028 0.000 1.207 203 R HN 0.434 nan 8.270 nan 0.000 0.463 204 P HA 0.047 nan 4.420 nan 0.000 0.265 204 P C 0.814 178.066 177.300 -0.080 0.000 1.187 204 P CA 1.113 64.171 63.100 -0.070 0.000 0.766 204 P CB 0.471 32.134 31.700 -0.063 0.000 0.820 205 G N 1.378 110.103 108.800 -0.124 0.000 2.284 205 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.230 205 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.230 205 G C 0.293 175.107 174.900 -0.144 0.000 1.021 205 G CA -0.110 44.905 45.100 -0.141 0.000 0.619 205 G HN 0.470 nan 8.290 nan 0.000 0.510 206 M N 0.625 120.184 119.600 -0.069 0.000 2.245 206 M HA 0.510 4.990 4.480 -0.001 0.000 0.330 206 M C 0.285 176.565 176.300 -0.033 0.000 1.098 206 M CA 0.177 55.517 55.300 0.065 0.000 1.172 206 M CB 0.245 32.879 32.600 0.056 0.000 1.467 206 M HN 0.113 nan 8.290 nan 0.000 0.454 207 F N 0.484 120.424 119.950 -0.016 0.000 2.378 207 F HA 0.162 4.688 4.527 -0.001 0.000 0.325 207 F C 1.484 177.055 175.800 -0.381 0.000 1.097 207 F CA -0.269 57.476 58.000 -0.426 0.000 1.079 207 F CB 0.607 38.916 39.000 -1.152 0.000 1.240 207 F HN 0.647 nan 8.300 nan 0.000 0.519 208 E N 0.460 120.618 120.200 -0.070 0.000 2.097 208 E HA -0.297 4.052 4.350 -0.001 0.000 0.196 208 E C 1.761 178.363 176.600 0.002 0.000 1.000 208 E CA 2.245 58.651 56.400 0.010 0.000 0.804 208 E CB -0.335 29.448 29.700 0.138 0.000 0.740 208 E HN 0.765 nan 8.360 nan 0.000 0.454 209 Y N -1.215 119.102 120.300 0.029 0.000 2.421 209 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 209 Y C 1.681 177.544 175.900 -0.062 0.000 1.136 209 Y CA 1.299 59.360 58.100 -0.065 0.000 1.255 209 Y CB -1.035 37.347 38.460 -0.130 0.000 0.991 209 Y HN 0.129 nan 8.280 nan 0.000 0.552 210 H N 0.464 119.496 119.070 -0.064 0.000 2.352 210 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 210 H C 2.032 177.349 175.328 -0.018 0.000 1.097 210 H CA 1.771 57.818 56.048 -0.002 0.000 1.311 210 H CB -0.099 29.632 29.762 -0.053 0.000 1.377 210 H HN 0.321 nan 8.280 nan 0.000 0.504 211 L N 0.391 121.668 121.223 0.091 0.000 2.093 211 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 211 L C 2.566 179.391 176.870 -0.074 0.000 1.085 211 L CA 1.289 56.146 54.840 0.027 0.000 0.755 211 L CB -0.417 41.677 42.059 0.059 0.000 0.904 211 L HN 0.444 nan 8.230 nan 0.000 0.435 212 E N 0.693 120.835 120.200 -0.097 0.000 2.085 212 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 212 E C 2.161 178.499 176.600 -0.436 0.000 0.994 212 E CA 1.396 57.611 56.400 -0.308 0.000 0.801 212 E CB -0.169 29.402 29.700 -0.215 0.000 0.743 212 E HN 0.447 nan 8.360 nan 0.000 0.453 213 G N 0.985 109.695 108.800 -0.149 0.000 2.440 213 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 213 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 213 G C 1.447 176.317 174.900 -0.051 0.000 1.154 213 G CA 0.804 45.873 45.100 -0.052 0.000 0.767 213 G HN 0.223 nan 8.290 nan 0.000 0.552 214 E N 0.487 120.649 120.200 -0.063 0.000 2.077 214 E HA -0.069 4.280 4.350 -0.001 0.000 0.193 214 E C 2.597 179.138 176.600 -0.098 0.000 0.989 214 E CA 0.535 56.901 56.400 -0.057 0.000 0.800 214 E CB -0.274 29.396 29.700 -0.051 0.000 0.746 214 E HN 0.521 nan 8.360 nan 0.000 0.452 215 I N 0.446 120.873 120.570 -0.238 0.000 2.179 215 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 215 I C 2.318 178.074 176.117 -0.601 0.000 1.088 215 I CA 1.256 62.289 61.300 -0.444 0.000 1.357 215 I CB -0.322 37.362 38.000 -0.527 0.000 1.051 215 I HN 0.196 nan 8.210 nan 0.000 0.409 216 H N -1.447 117.360 119.070 -0.438 0.000 2.389 216 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 216 H C 2.224 177.501 175.328 -0.084 0.000 1.081 216 H CA 1.046 56.915 56.048 -0.299 0.000 1.345 216 H CB -0.036 29.682 29.762 -0.074 0.000 1.393 216 H HN 0.378 nan 8.280 nan 0.000 0.520 217 H N 1.127 120.201 119.070 0.006 0.000 2.353 217 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 217 H C 2.073 177.411 175.328 0.018 0.000 1.090 217 H CA 1.632 57.689 56.048 0.016 0.000 1.327 217 H CB 0.334 30.095 29.762 -0.001 0.000 1.383 217 H HN 0.318 nan 8.280 nan 0.000 0.508 218 E N 0.253 120.513 120.200 0.102 0.000 2.051 218 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 218 E C 2.197 178.959 176.600 0.269 0.000 0.991 218 E CA 1.016 57.499 56.400 0.137 0.000 0.799 218 E CB -0.447 29.338 29.700 0.141 0.000 0.748 218 E HN 0.279 nan 8.360 nan 0.000 0.449 219 F N 1.496 121.527 119.950 0.134 0.000 2.065 219 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 219 F C 2.377 178.208 175.800 0.052 0.000 1.112 219 F CA 1.545 59.617 58.000 0.119 0.000 1.212 219 F CB -1.586 37.468 39.000 0.090 0.000 0.975 219 F HN 0.268 nan 8.300 nan 0.000 0.476 220 N N 0.782 119.584 118.700 0.170 0.000 2.149 220 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 220 N C 2.138 177.599 175.510 -0.081 0.000 1.019 220 N CA 1.160 54.208 53.050 -0.003 0.000 0.857 220 N CB -0.240 38.193 38.487 -0.091 0.000 0.997 220 N HN 0.288 nan 8.380 nan 0.000 0.426 221 R N -0.425 119.966 120.500 -0.183 0.000 2.105 221 R HA -0.087 4.253 4.340 -0.001 0.000 0.239 221 R C 1.104 177.218 176.300 -0.309 0.000 1.135 221 R CA 1.284 57.194 56.100 -0.316 0.000 0.967 221 R CB -0.134 29.913 30.300 -0.422 0.000 0.861 221 R HN 0.436 nan 8.270 nan 0.000 0.442 222 H N -1.771 117.318 119.070 0.032 0.000 2.517 222 H HA 0.203 4.759 4.556 -0.001 0.000 0.282 222 H C 0.841 176.225 175.328 0.093 0.000 1.023 222 H CA 0.743 56.815 56.048 0.040 0.000 1.169 222 H CB 1.126 30.891 29.762 0.006 0.000 1.454 222 H HN 0.540 nan 8.280 nan 0.000 0.556 223 G N 0.891 109.788 108.800 0.163 0.000 2.141 223 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.231 223 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.231 223 G C 0.381 175.418 174.900 0.228 0.000 0.984 223 G CA 0.074 45.284 45.100 0.183 0.000 0.660 223 G HN 0.609 nan 8.290 nan 0.000 0.525 224 A N 0.217 123.168 122.820 0.218 0.000 2.540 224 A HA 0.748 5.067 4.320 -0.001 0.000 0.340 224 A C 1.233 178.838 177.584 0.036 0.000 1.424 224 A CA 0.233 52.367 52.037 0.163 0.000 0.940 224 A CB 0.165 19.254 19.000 0.148 0.000 1.149 224 A HN 0.368 nan 8.150 nan 0.000 0.505 225 R N 0.561 120.983 120.500 -0.130 0.000 2.096 225 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 225 R C -0.503 175.550 176.300 -0.412 0.000 1.127 225 R CA 1.472 57.340 56.100 -0.387 0.000 0.968 225 R CB -0.071 29.738 30.300 -0.818 0.000 0.861 225 R HN 0.724 nan 8.270 nan 0.000 0.440 226 Y N -0.652 119.654 120.300 0.009 0.000 2.485 226 Y HA 0.379 4.929 4.550 -0.001 0.000 0.345 226 Y C -2.191 173.675 175.900 -0.057 0.000 0.998 226 Y CA -3.875 54.200 58.100 -0.042 0.000 1.059 226 Y CB 0.912 39.329 38.460 -0.072 0.000 1.234 226 Y HN -0.138 nan 8.280 nan 0.000 0.461 227 P HA 0.094 nan 4.420 nan 0.000 0.274 227 P C 0.356 177.625 177.300 -0.052 0.000 1.237 227 P CA -0.162 62.943 63.100 0.008 0.000 0.793 227 P CB 0.849 32.550 31.700 0.001 0.000 0.977 228 S N 0.136 115.779 115.700 -0.095 0.000 2.527 228 S HA 0.067 4.536 4.470 -0.001 0.000 0.222 228 S C 0.212 174.909 174.600 0.162 0.000 0.985 228 S CA 0.472 58.696 58.200 0.040 0.000 0.921 228 S CB -0.960 62.325 63.200 0.142 0.000 0.772 228 S HN 0.598 nan 8.310 nan 0.000 0.529 229 Y N -1.474 118.839 120.300 0.022 0.000 2.713 229 Y HA 0.557 5.106 4.550 -0.001 0.000 0.335 229 Y C -1.394 174.554 175.900 0.080 0.000 1.222 229 Y CA -1.928 56.177 58.100 0.008 0.000 1.061 229 Y CB -0.187 38.261 38.460 -0.021 0.000 1.314 229 Y HN -0.238 nan 8.280 nan 0.000 0.453 230 N N 1.531 120.327 118.700 0.160 0.000 2.452 230 N HA 0.111 4.851 4.740 -0.001 0.000 0.266 230 N C -0.536 175.066 175.510 0.153 0.000 1.209 230 N CA 0.224 53.345 53.050 0.118 0.000 0.929 230 N CB 0.968 39.525 38.487 0.116 0.000 1.063 230 N HN 0.692 nan 8.380 nan 0.000 0.472 231 T N 2.769 117.396 114.554 0.123 0.000 2.928 231 T HA 0.165 4.514 4.350 -0.001 0.000 0.305 231 T C 0.882 175.676 174.700 0.157 0.000 1.035 231 T CA 0.197 62.378 62.100 0.136 0.000 1.145 231 T CB 0.223 69.197 68.868 0.175 0.000 0.963 231 T HN 0.253 nan 8.240 nan 0.000 0.545 232 I N 3.316 124.008 120.570 0.204 0.000 2.362 232 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 232 I C -0.526 175.717 176.117 0.211 0.000 0.994 232 I CA -0.660 60.772 61.300 0.219 0.000 1.158 232 I CB 1.708 39.858 38.000 0.250 0.000 1.315 232 I HN 0.285 nan 8.210 nan 0.000 0.451 233 V N 5.667 125.725 119.914 0.240 0.000 2.380 233 V HA 0.471 4.591 4.120 -0.001 0.000 0.272 233 V C 0.345 176.603 176.094 0.274 0.000 1.011 233 V CA -0.560 61.857 62.300 0.196 0.000 0.826 233 V CB 1.273 33.172 31.823 0.127 0.000 1.040 233 V HN 0.870 nan 8.190 nan 0.000 0.441 234 G N 2.584 111.475 108.800 0.152 0.000 2.547 234 G HA2 0.533 4.493 3.960 -0.001 0.000 0.327 234 G HA3 0.533 4.493 3.960 -0.001 0.000 0.327 234 G C 0.106 174.923 174.900 -0.138 0.000 1.118 234 G CA -0.212 44.835 45.100 -0.088 0.000 1.022 234 G HN 0.716 nan 8.290 nan 0.000 0.464 235 S N 2.081 117.684 115.700 -0.163 0.000 2.616 235 S HA 0.817 5.286 4.470 -0.001 0.000 0.277 235 S C 1.171 175.680 174.600 -0.153 0.000 1.234 235 S CA 0.287 58.395 58.200 -0.153 0.000 1.028 235 S CB 1.606 64.725 63.200 -0.135 0.000 0.988 235 S HN 2.133 nan 8.310 nan 0.000 0.522 236 G N 2.466 111.197 108.800 -0.116 0.000 2.583 236 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.292 236 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.292 236 G C 0.511 175.367 174.900 -0.072 0.000 1.203 236 G CA 0.561 45.611 45.100 -0.084 0.000 0.987 236 G HN 0.825 nan 8.290 nan 0.000 0.554 237 E N 1.137 121.295 120.200 -0.069 0.000 2.265 237 E HA -0.081 4.268 4.350 -0.001 0.000 0.196 237 E C 2.293 178.826 176.600 -0.112 0.000 0.996 237 E CA 0.877 57.246 56.400 -0.051 0.000 0.832 237 E CB -0.140 29.540 29.700 -0.034 0.000 0.756 237 E HN 0.420 nan 8.360 nan 0.000 0.491 238 N N 0.435 118.983 118.700 -0.254 0.000 2.364 238 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 238 N C 1.805 177.115 175.510 -0.333 0.000 1.022 238 N CA 1.091 53.815 53.050 -0.543 0.000 0.883 238 N CB -0.462 37.322 38.487 -1.171 0.000 0.965 238 N HN 0.235 nan 8.380 nan 0.000 0.438 239 G N 0.161 108.876 108.800 -0.141 0.000 2.448 239 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 239 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 239 G C 1.521 176.504 174.900 0.139 0.000 1.127 239 G CA 0.626 45.740 45.100 0.024 0.000 0.766 239 G HN 0.373 nan 8.290 nan 0.000 0.552 240 C N 0.262 119.622 119.300 0.100 0.000 2.522 240 C HA 0.365 4.824 4.460 -0.001 0.000 0.271 240 C C 1.028 176.004 174.990 -0.023 0.000 1.425 240 C CA -0.801 58.297 59.018 0.134 0.000 1.751 240 C CB -1.143 26.677 27.740 0.133 0.000 1.775 240 C HN 0.274 nan 8.230 nan 0.000 0.557 241 I N 1.131 121.688 120.570 -0.021 0.000 2.304 241 I HA 0.131 4.300 4.170 -0.001 0.000 0.291 241 I C 1.057 177.169 176.117 -0.008 0.000 1.018 241 I CA -0.167 61.136 61.300 0.005 0.000 1.260 241 I CB 1.013 39.082 38.000 0.114 0.000 1.390 241 I HN 0.172 nan 8.210 nan 0.000 0.475 242 L N 4.740 125.903 121.223 -0.100 0.000 2.017 242 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 242 L C 0.856 177.609 176.870 -0.196 0.000 1.073 242 L CA 1.541 56.257 54.840 -0.208 0.000 0.745 242 L CB -0.502 41.411 42.059 -0.243 0.000 0.894 242 L HN 0.686 nan 8.230 nan 0.000 0.432 243 H N -2.227 116.866 119.070 0.039 0.000 2.507 243 H HA 0.141 4.696 4.556 -0.001 0.000 0.271 243 H C -0.758 174.641 175.328 0.118 0.000 1.224 243 H CA -0.642 55.452 56.048 0.078 0.000 1.000 243 H CB -0.294 29.490 29.762 0.036 0.000 1.663 243 H HN 0.095 nan 8.280 nan 0.000 0.548 244 Y N 2.076 122.434 120.300 0.096 0.000 2.713 244 Y HA -0.000 4.549 4.550 -0.001 0.000 0.341 244 Y C 0.968 176.931 175.900 0.105 0.000 1.167 244 Y CA 0.302 58.454 58.100 0.087 0.000 1.503 244 Y CB 0.512 39.010 38.460 0.063 0.000 1.199 244 Y HN 0.349 nan 8.280 nan 0.000 0.525 245 T N -0.170 114.187 114.554 -0.328 0.000 3.040 245 T HA 0.159 4.508 4.350 -0.001 0.000 0.266 245 T C 1.036 175.525 174.700 -0.352 0.000 1.005 245 T CA 0.106 62.072 62.100 -0.224 0.000 0.906 245 T CB 0.143 68.988 68.868 -0.039 0.000 1.082 245 T HN 0.530 nan 8.240 nan 0.000 0.531 246 E N 2.368 122.153 120.200 -0.691 0.000 2.072 246 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 246 E C 0.429 176.897 176.600 -0.219 0.000 0.985 246 E CA 0.610 56.764 56.400 -0.410 0.000 0.801 246 E CB -0.289 29.198 29.700 -0.355 0.000 0.750 246 E HN 0.403 nan 8.360 nan 0.000 0.452 247 N N 1.460 120.002 118.700 -0.264 0.000 2.716 247 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 247 N C -0.776 174.906 175.510 0.288 0.000 1.033 247 N CA 1.446 54.595 53.050 0.164 0.000 0.727 247 N CB -1.650 36.907 38.487 0.118 0.000 0.950 247 N HN 0.600 nan 8.380 nan 0.000 0.541 251 M N 4.098 123.523 119.600 -0.293 0.000 2.184 251 M HA 0.325 4.804 4.480 -0.001 0.000 0.351 251 M C 0.133 176.336 176.300 -0.162 0.000 1.395 251 M CA 0.079 55.271 55.300 -0.180 0.000 1.117 251 M CB 0.538 33.056 32.600 -0.137 0.000 1.708 251 M HN 0.150 nan 8.290 nan 0.000 0.468 252 R N 1.409 121.829 120.500 -0.133 0.000 2.404 252 R HA 0.208 4.547 4.340 -0.001 0.000 0.291 252 R C -0.579 175.665 176.300 -0.093 0.000 1.025 252 R CA -0.913 55.121 56.100 -0.109 0.000 0.991 252 R CB 0.739 30.983 30.300 -0.093 0.000 1.053 252 R HN 0.541 nan 8.270 nan 0.000 0.479 253 D N 0.721 121.073 120.400 -0.079 0.000 2.520 253 D HA 0.020 4.660 4.640 -0.001 0.000 0.243 253 D C 1.183 177.446 176.300 -0.063 0.000 1.160 253 D CA 1.951 55.912 54.000 -0.066 0.000 0.877 253 D CB 0.465 41.233 40.800 -0.054 0.000 1.150 253 D HN 0.762 nan 8.370 nan 0.000 0.494 254 G N 3.489 112.249 108.800 -0.066 0.000 2.213 254 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.226 254 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.226 254 G C 0.154 175.014 174.900 -0.067 0.000 0.992 254 G CA 0.098 45.162 45.100 -0.059 0.000 0.632 254 G HN 0.592 nan 8.290 nan 0.000 0.511 255 D N 0.433 120.782 120.400 -0.085 0.000 2.294 255 D HA 0.643 5.283 4.640 -0.001 0.000 0.250 255 D C 1.019 177.239 176.300 -0.134 0.000 1.058 255 D CA -0.341 53.603 54.000 -0.092 0.000 0.950 255 D CB 1.208 41.950 40.800 -0.098 0.000 1.158 255 D HN 0.282 nan 8.370 nan 0.000 0.453 256 L N 0.496 121.644 121.223 -0.125 0.000 2.421 256 L HA 0.463 4.803 4.340 -0.001 0.000 0.263 256 L C 0.121 176.850 176.870 -0.236 0.000 1.122 256 L CA -0.796 53.932 54.840 -0.188 0.000 0.804 256 L CB 1.200 43.206 42.059 -0.088 0.000 1.150 256 L HN -0.004 nan 8.230 nan 0.000 0.457 257 V N 3.506 123.172 119.914 -0.413 0.000 2.540 257 V HA 0.466 4.586 4.120 -0.001 0.000 0.302 257 V C -0.829 175.029 176.094 -0.394 0.000 1.035 257 V CA -0.590 61.461 62.300 -0.416 0.000 0.873 257 V CB 1.968 33.486 31.823 -0.508 0.000 0.992 257 V HN 0.562 nan 8.190 nan 0.000 0.428 258 L N 7.642 128.784 121.223 -0.136 0.000 2.287 258 L HA 0.656 4.996 4.340 -0.001 0.000 0.287 258 L C -0.974 175.954 176.870 0.097 0.000 1.022 258 L CA -0.388 54.468 54.840 0.026 0.000 0.814 258 L CB 1.124 43.247 42.059 0.107 0.000 1.217 258 L HN 0.626 nan 8.230 nan 0.000 0.420 259 I N 4.707 125.396 120.570 0.198 0.000 2.382 259 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 259 I C -1.036 175.318 176.117 0.394 0.000 1.002 259 I CA -0.455 61.000 61.300 0.259 0.000 1.135 259 I CB 1.676 39.839 38.000 0.273 0.000 1.288 259 I HN 0.527 nan 8.210 nan 0.000 0.448 260 D N 6.647 127.259 120.400 0.352 0.000 2.453 260 D HA 0.702 5.342 4.640 -0.001 0.000 0.238 260 D C -1.031 175.560 176.300 0.484 0.000 1.088 260 D CA -0.091 54.172 54.000 0.438 0.000 0.854 260 D CB 1.664 42.666 40.800 0.336 0.000 1.076 260 D HN 0.668 nan 8.370 nan 0.000 0.533 261 A N 2.145 125.311 122.820 0.576 0.000 2.574 261 A HA 0.834 5.154 4.320 -0.001 0.000 0.297 261 A C -0.552 177.358 177.584 0.544 0.000 1.062 261 A CA -0.439 51.823 52.037 0.376 0.000 0.686 261 A CB 1.878 21.008 19.000 0.217 0.000 1.285 261 A HN 0.509 nan 8.150 nan 0.000 0.403 262 G N -0.382 108.535 108.800 0.196 0.000 2.746 262 G HA2 0.620 4.579 3.960 -0.001 0.000 0.297 262 G HA3 0.620 4.579 3.960 -0.001 0.000 0.297 262 G C -0.216 174.477 174.900 -0.344 0.000 1.426 262 G CA 0.128 45.311 45.100 0.137 0.000 0.989 262 G HN 1.950 nan 8.290 nan 0.000 0.520 263 C N 0.288 119.093 119.300 -0.824 0.000 2.403 263 C HA 0.864 5.323 4.460 -0.001 0.000 0.361 263 C C 0.183 174.980 174.990 -0.322 0.000 1.274 263 C CA -0.869 57.493 59.018 -1.094 0.000 2.433 263 C CB 1.260 28.260 27.740 -1.232 0.000 2.323 263 C HN 0.813 nan 8.230 nan 0.000 0.614 264 E N 0.468 120.560 120.200 -0.181 0.000 2.145 264 E HA 0.409 4.759 4.350 -0.001 0.000 0.262 264 E C -2.004 174.642 176.600 0.078 0.000 0.883 264 E CA -0.356 56.036 56.400 -0.014 0.000 0.748 264 E CB 0.956 30.647 29.700 -0.015 0.000 1.140 264 E HN 0.753 nan 8.360 nan 0.000 0.417 265 Y N 5.295 125.602 120.300 0.013 0.000 2.326 265 Y HA 0.230 4.779 4.550 -0.001 0.000 0.331 265 Y C -0.479 175.526 175.900 0.176 0.000 0.962 265 Y CA -0.991 57.147 58.100 0.064 0.000 1.167 265 Y CB 0.812 39.300 38.460 0.047 0.000 1.148 265 Y HN 0.504 nan 8.280 nan 0.000 0.463 266 K N 4.536 124.780 120.400 -0.260 0.000 3.012 266 K HA -0.252 4.068 4.320 -0.001 0.000 0.259 266 K C 0.957 177.680 176.600 0.205 0.000 0.989 266 K CA 1.150 57.436 56.287 -0.002 0.000 0.728 266 K CB -1.908 30.571 32.500 -0.035 0.000 1.260 266 K HN 1.442 nan 8.250 nan 0.000 0.480 267 G N -1.400 107.344 108.800 -0.093 0.000 2.241 267 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.244 267 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.244 267 G C -0.029 174.723 174.900 -0.246 0.000 0.998 267 G CA 0.370 45.258 45.100 -0.353 0.000 0.621 267 G HN 0.299 nan 8.290 nan 0.000 0.519 268 Y N 1.505 121.842 120.300 0.061 0.000 2.310 268 Y HA 0.648 5.197 4.550 -0.001 0.000 0.326 268 Y C 0.769 176.719 175.900 0.083 0.000 1.151 268 Y CA -0.137 58.021 58.100 0.096 0.000 1.195 268 Y CB 1.609 40.152 38.460 0.139 0.000 1.210 268 Y HN 0.453 nan 8.280 nan 0.000 0.483 269 A N 2.143 125.094 122.820 0.218 0.000 2.301 269 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 269 A C 0.453 178.144 177.584 0.179 0.000 1.185 269 A CA -0.069 52.069 52.037 0.168 0.000 0.830 269 A CB -0.057 19.043 19.000 0.167 0.000 1.112 269 A HN 0.886 nan 8.150 nan 0.000 0.508 270 G N 0.270 109.147 108.800 0.127 0.000 2.477 270 G HA2 0.512 4.472 3.960 -0.001 0.000 0.304 270 G HA3 0.512 4.472 3.960 -0.001 0.000 0.304 270 G C -1.081 173.960 174.900 0.236 0.000 1.175 270 G CA -0.134 45.044 45.100 0.131 0.000 0.907 270 G HN 0.672 nan 8.290 nan 0.000 0.509 271 D N 0.068 120.614 120.400 0.245 0.000 2.318 271 D HA 0.247 4.887 4.640 -0.001 0.000 0.233 271 D C -0.708 175.725 176.300 0.223 0.000 1.348 271 D CA -0.354 53.851 54.000 0.341 0.000 0.983 271 D CB 0.321 41.297 40.800 0.293 0.000 1.416 271 D HN 0.252 nan 8.370 nan 0.000 0.558 272 I N 1.636 122.340 120.570 0.223 0.000 2.603 272 I HA 0.486 4.655 4.170 -0.001 0.000 0.300 272 I C -0.020 176.133 176.117 0.058 0.000 1.017 272 I CA -0.590 60.703 61.300 -0.011 0.000 1.098 272 I CB 2.408 40.190 38.000 -0.363 0.000 1.279 272 I HN 0.141 nan 8.210 nan 0.000 0.437 273 T N 5.063 119.646 114.554 0.049 0.000 2.861 273 T HA 0.573 4.923 4.350 -0.001 0.000 0.287 273 T C -0.541 174.251 174.700 0.155 0.000 1.003 273 T CA -0.849 61.360 62.100 0.181 0.000 0.977 273 T CB 1.621 70.613 68.868 0.207 0.000 0.996 273 T HN 0.340 nan 8.240 nan 0.000 0.448 274 R N 1.500 122.185 120.500 0.308 0.000 2.686 274 R HA 0.672 5.011 4.340 -0.001 0.000 0.283 274 R C -0.975 175.589 176.300 0.441 0.000 0.978 274 R CA -0.702 55.626 56.100 0.380 0.000 0.897 274 R CB 2.161 32.717 30.300 0.427 0.000 1.192 274 R HN 0.624 nan 8.270 nan 0.000 0.457 275 T N 3.548 118.376 114.554 0.456 0.000 2.829 275 T HA 0.741 5.090 4.350 -0.001 0.000 0.280 275 T C -0.721 174.238 174.700 0.431 0.000 0.999 275 T CA -0.516 61.791 62.100 0.344 0.000 0.983 275 T CB 0.701 69.767 68.868 0.330 0.000 0.968 275 T HN 0.458 nan 8.240 nan 0.000 0.446 276 F N 0.871 120.854 119.950 0.056 0.000 2.668 276 F HA 0.717 5.243 4.527 -0.001 0.000 0.309 276 F C -3.175 172.412 175.800 -0.355 0.000 1.117 276 F CA -2.936 54.943 58.000 -0.202 0.000 0.951 276 F CB 0.715 39.654 39.000 -0.102 0.000 1.323 276 F HN 0.199 nan 8.300 nan 0.000 0.451 277 P HA 0.100 nan 4.420 nan 0.000 0.276 277 P C 0.709 177.924 177.300 -0.142 0.000 1.235 277 P CA -0.120 62.738 63.100 -0.403 0.000 0.772 277 P CB 1.930 33.309 31.700 -0.536 0.000 0.871 278 V N 2.964 122.777 119.914 -0.167 0.000 2.469 278 V HA -0.255 3.864 4.120 -0.001 0.000 0.251 278 V C 1.968 178.044 176.094 -0.030 0.000 1.064 278 V CA 2.507 64.760 62.300 -0.079 0.000 1.066 278 V CB -1.344 30.408 31.823 -0.118 0.000 0.667 278 V HN 0.655 nan 8.190 nan 0.000 0.461 279 N N 0.058 118.719 118.700 -0.064 0.000 2.336 279 N HA 0.201 4.940 4.740 -0.001 0.000 0.189 279 N C 1.292 176.776 175.510 -0.044 0.000 1.113 279 N CA 0.872 53.893 53.050 -0.048 0.000 0.858 279 N CB 0.500 38.954 38.487 -0.054 0.000 0.970 279 N HN 0.401 nan 8.380 nan 0.000 0.471 280 G N -0.641 108.127 108.800 -0.053 0.000 2.176 280 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.253 280 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.253 280 G C -0.129 174.732 174.900 -0.064 0.000 0.979 280 G CA 0.455 45.524 45.100 -0.051 0.000 0.641 280 G HN 0.596 nan 8.290 nan 0.000 0.530 281 K N 0.180 120.528 120.400 -0.087 0.000 2.545 281 K HA 0.671 4.991 4.320 -0.001 0.000 0.252 281 K C -0.297 176.264 176.600 -0.065 0.000 0.948 281 K CA -1.038 55.229 56.287 -0.034 0.000 0.827 281 K CB 0.285 32.785 32.500 -0.000 0.000 1.128 281 K HN -0.003 nan 8.250 nan 0.000 0.429 282 F N 2.670 122.601 119.950 -0.032 0.000 2.543 282 F HA 0.067 4.594 4.527 -0.001 0.000 0.375 282 F C 1.483 177.270 175.800 -0.021 0.000 1.075 282 F CA 0.426 58.403 58.000 -0.038 0.000 1.225 282 F CB 0.538 39.495 39.000 -0.070 0.000 1.099 282 F HN 0.532 nan 8.300 nan 0.000 0.561 283 T N 0.097 114.746 114.554 0.160 0.000 2.766 283 T HA 0.050 4.399 4.350 -0.001 0.000 0.295 283 T C 1.109 175.880 174.700 0.117 0.000 1.024 283 T CA -0.591 61.569 62.100 0.100 0.000 1.018 283 T CB 0.994 69.894 68.868 0.053 0.000 1.002 283 T HN 0.767 nan 8.240 nan 0.000 0.532 284 Q N 0.635 120.476 119.800 0.067 0.000 2.045 284 Q HA -0.218 4.122 4.340 -0.001 0.000 0.206 284 Q C 2.501 178.557 176.000 0.093 0.000 0.991 284 Q CA 2.038 57.877 55.803 0.060 0.000 0.851 284 Q CB -0.852 27.904 28.738 0.030 0.000 0.911 284 Q HN 0.932 nan 8.270 nan 0.000 0.418 285 A N 0.471 123.339 122.820 0.079 0.000 1.908 285 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 285 A C 1.937 179.668 177.584 0.244 0.000 1.181 285 A CA 1.861 53.986 52.037 0.147 0.000 0.627 285 A CB -0.655 18.312 19.000 -0.055 0.000 0.818 285 A HN 0.560 nan 8.150 nan 0.000 0.445 286 Q N -1.402 118.516 119.800 0.197 0.000 2.084 286 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 286 Q C 2.357 178.512 176.000 0.258 0.000 0.978 286 Q CA 1.640 57.597 55.803 0.258 0.000 0.844 286 Q CB -0.177 28.739 28.738 0.296 0.000 0.898 286 Q HN 0.530 nan 8.270 nan 0.000 0.426 287 R N 1.316 121.919 120.500 0.171 0.000 2.120 287 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 287 R C 1.474 177.786 176.300 0.020 0.000 1.123 287 R CA 1.597 57.684 56.100 -0.023 0.000 0.975 287 R CB -0.052 30.214 30.300 -0.057 0.000 0.866 287 R HN 0.311 nan 8.270 nan 0.000 0.446 288 E N -0.452 119.792 120.200 0.073 0.000 2.107 288 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 288 E C 1.699 178.281 176.600 -0.031 0.000 0.982 288 E CA 1.025 57.446 56.400 0.034 0.000 0.809 288 E CB -0.004 29.758 29.700 0.103 0.000 0.756 288 E HN 0.232 nan 8.360 nan 0.000 0.459 289 I N 0.280 120.849 120.570 -0.002 0.000 2.286 289 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 289 I C 2.243 178.328 176.117 -0.054 0.000 1.104 289 I CA 1.253 62.507 61.300 -0.077 0.000 1.397 289 I CB -1.096 36.880 38.000 -0.040 0.000 1.072 289 I HN 0.167 nan 8.210 nan 0.000 0.417 290 Y N 2.440 122.693 120.300 -0.078 0.000 2.165 290 Y HA -0.293 4.256 4.550 -0.001 0.000 0.286 290 Y C 2.291 178.107 175.900 -0.139 0.000 1.155 290 Y CA 1.931 59.972 58.100 -0.097 0.000 1.164 290 Y CB -0.154 38.207 38.460 -0.165 0.000 0.978 290 Y HN 0.196 nan 8.280 nan 0.000 0.513 291 D N 0.099 120.489 120.400 -0.017 0.000 2.144 291 D HA -0.193 4.446 4.640 -0.001 0.000 0.199 291 D C 2.217 178.426 176.300 -0.151 0.000 0.984 291 D CA 1.722 55.678 54.000 -0.072 0.000 0.834 291 D CB -0.306 40.462 40.800 -0.053 0.000 0.955 291 D HN 0.463 nan 8.370 nan 0.000 0.465 292 I N 0.165 120.632 120.570 -0.172 0.000 2.202 292 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 292 I C 2.344 178.308 176.117 -0.255 0.000 1.091 292 I CA 0.579 61.759 61.300 -0.200 0.000 1.368 292 I CB -0.169 37.707 38.000 -0.207 0.000 1.058 292 I HN -0.107 nan 8.210 nan 0.000 0.410 293 V N 0.689 120.416 119.914 -0.313 0.000 2.343 293 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 293 V C 2.388 178.271 176.094 -0.350 0.000 1.051 293 V CA 1.521 63.604 62.300 -0.361 0.000 1.036 293 V CB -0.591 30.991 31.823 -0.401 0.000 0.654 293 V HN 0.350 nan 8.190 nan 0.000 0.451 294 L N 0.415 121.395 121.223 -0.406 0.000 2.046 294 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 294 L C 2.441 179.205 176.870 -0.177 0.000 1.077 294 L CA 2.229 56.891 54.840 -0.297 0.000 0.747 294 L CB -0.735 41.178 42.059 -0.243 0.000 0.896 294 L HN 0.448 nan 8.230 nan 0.000 0.432 295 E N -1.161 118.939 120.200 -0.166 0.000 2.110 295 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 295 E C 2.052 178.566 176.600 -0.143 0.000 0.988 295 E CA 1.252 57.574 56.400 -0.130 0.000 0.804 295 E CB 0.015 29.643 29.700 -0.120 0.000 0.745 295 E HN 0.578 nan 8.360 nan 0.000 0.458 296 S N 0.824 116.413 115.700 -0.184 0.000 2.359 296 S HA -0.184 4.285 4.470 -0.001 0.000 0.224 296 S C 1.820 176.327 174.600 -0.155 0.000 1.035 296 S CA 1.139 59.220 58.200 -0.198 0.000 1.018 296 S CB -0.326 62.706 63.200 -0.279 0.000 0.876 296 S HN 0.272 nan 8.310 nan 0.000 0.448 297 L N 1.883 123.021 121.223 -0.140 0.000 2.005 297 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 297 L C 2.078 178.916 176.870 -0.054 0.000 1.072 297 L CA 1.842 56.633 54.840 -0.082 0.000 0.744 297 L CB -0.873 41.139 42.059 -0.080 0.000 0.895 297 L HN 0.224 nan 8.230 nan 0.000 0.433 298 E N -1.165 118.998 120.200 -0.063 0.000 2.110 298 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 298 E C 1.925 178.497 176.600 -0.045 0.000 0.988 298 E CA 1.739 58.114 56.400 -0.041 0.000 0.804 298 E CB -0.148 29.528 29.700 -0.041 0.000 0.745 298 E HN 0.539 nan 8.360 nan 0.000 0.458 299 T N 0.228 114.739 114.554 -0.071 0.000 2.777 299 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 299 T C 2.067 176.705 174.700 -0.103 0.000 1.040 299 T CA 1.224 63.274 62.100 -0.083 0.000 1.141 299 T CB -0.105 68.701 68.868 -0.102 0.000 0.868 299 T HN 0.049 nan 8.240 nan 0.000 0.444 300 S N 1.458 117.089 115.700 -0.115 0.000 2.383 300 S HA 0.063 4.533 4.470 -0.001 0.000 0.227 300 S C 2.009 176.576 174.600 -0.055 0.000 1.026 300 S CA 0.718 58.810 58.200 -0.179 0.000 0.981 300 S CB -0.423 62.699 63.200 -0.130 0.000 0.818 300 S HN 0.361 nan 8.310 nan 0.000 0.472 301 L N 0.888 122.129 121.223 0.030 0.000 2.083 301 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 301 L C 2.715 179.619 176.870 0.056 0.000 1.083 301 L CA 1.188 56.078 54.840 0.083 0.000 0.752 301 L CB -0.374 41.715 42.059 0.051 0.000 0.899 301 L HN 0.226 nan 8.230 nan 0.000 0.433 302 R N -0.272 120.232 120.500 0.006 0.000 2.073 302 R HA -0.068 4.272 4.340 -0.001 0.000 0.229 302 R C 2.294 178.591 176.300 -0.005 0.000 1.120 302 R CA 1.015 57.115 56.100 -0.000 0.000 0.967 302 R CB -0.242 30.046 30.300 -0.021 0.000 0.862 302 R HN 0.313 nan 8.270 nan 0.000 0.436 303 L N -0.357 120.831 121.223 -0.058 0.000 2.093 303 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 303 L C 0.389 177.234 176.870 -0.042 0.000 1.085 303 L CA 0.526 55.306 54.840 -0.099 0.000 0.755 303 L CB -0.211 41.718 42.059 -0.217 0.000 0.904 303 L HN 0.098 nan 8.230 nan 0.000 0.435 304 Y N 1.771 122.075 120.300 0.006 0.000 2.544 304 Y HA 0.185 4.735 4.550 -0.001 0.000 0.330 304 Y C 0.679 176.593 175.900 0.024 0.000 1.136 304 Y CA -0.184 57.927 58.100 0.018 0.000 1.417 304 Y CB 0.086 38.557 38.460 0.018 0.000 1.229 304 Y HN 0.200 nan 8.280 nan 0.000 0.532 305 R N 2.813 123.450 120.500 0.229 0.000 2.780 305 R HA 0.484 4.824 4.340 -0.001 0.000 0.280 305 R C -3.549 172.828 176.300 0.127 0.000 1.016 305 R CA -2.191 53.990 56.100 0.136 0.000 0.854 305 R CB 0.789 31.143 30.300 0.090 0.000 1.293 305 R HN 0.175 nan 8.270 nan 0.000 0.483 306 P HA 0.102 nan 4.420 nan 0.000 0.264 306 P C 0.497 177.850 177.300 0.088 0.000 1.193 306 P CA 1.721 64.878 63.100 0.094 0.000 0.763 306 P CB 0.721 32.468 31.700 0.079 0.000 0.810 307 G N 0.898 109.755 108.800 0.095 0.000 2.238 307 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 307 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 307 G C 0.531 175.480 174.900 0.083 0.000 0.996 307 G CA 0.319 45.467 45.100 0.080 0.000 0.632 307 G HN 0.769 nan 8.290 nan 0.000 0.503 308 T N -0.043 114.571 114.554 0.100 0.000 2.902 308 T HA 0.766 5.115 4.350 -0.001 0.000 0.287 308 T C 0.518 175.304 174.700 0.143 0.000 1.048 308 T CA 1.111 63.270 62.100 0.098 0.000 0.941 308 T CB 1.244 70.156 68.868 0.073 0.000 1.432 308 T HN 1.590 nan 8.240 nan 0.000 0.586 309 S N -0.996 114.793 115.700 0.148 0.000 2.638 309 S HA 0.455 4.924 4.470 -0.001 0.000 0.274 309 S C 1.040 175.780 174.600 0.233 0.000 1.157 309 S CA -0.817 57.498 58.200 0.191 0.000 0.826 309 S CB 0.465 63.748 63.200 0.138 0.000 1.139 309 S HN 0.584 nan 8.310 nan 0.000 0.474 310 I N 0.629 121.351 120.570 0.254 0.000 2.208 310 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 310 I C 2.382 178.570 176.117 0.118 0.000 1.097 310 I CA 1.210 62.662 61.300 0.253 0.000 1.363 310 I CB -0.349 37.710 38.000 0.098 0.000 1.051 310 I HN 0.648 nan 8.210 nan 0.000 0.413 311 L N 0.989 122.259 121.223 0.078 0.000 2.017 311 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 311 L C 2.447 179.329 176.870 0.019 0.000 1.073 311 L CA 2.009 56.873 54.840 0.041 0.000 0.745 311 L CB -0.664 41.419 42.059 0.040 0.000 0.894 311 L HN 0.265 nan 8.230 nan 0.000 0.432 312 E N -1.077 119.135 120.200 0.020 0.000 2.077 312 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 312 E C 2.021 178.583 176.600 -0.064 0.000 0.989 312 E CA 1.683 58.076 56.400 -0.012 0.000 0.800 312 E CB -0.051 29.650 29.700 0.001 0.000 0.746 312 E HN 0.387 nan 8.360 nan 0.000 0.452 313 V N 0.680 120.526 119.914 -0.115 0.000 2.427 313 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 313 V C 2.345 178.342 176.094 -0.161 0.000 1.051 313 V CA 2.035 64.185 62.300 -0.249 0.000 1.048 313 V CB -0.681 30.748 31.823 -0.656 0.000 0.666 313 V HN 0.382 nan 8.190 nan 0.000 0.456 314 T N 0.567 115.081 114.554 -0.066 0.000 2.699 314 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 314 T C 1.945 176.617 174.700 -0.046 0.000 1.036 314 T CA 1.699 63.793 62.100 -0.010 0.000 1.147 314 T CB -0.703 68.191 68.868 0.044 0.000 0.862 314 T HN 0.635 nan 8.240 nan 0.000 0.446 315 G N 1.594 110.363 108.800 -0.053 0.000 2.469 315 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.219 315 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.219 315 G C 1.544 176.389 174.900 -0.093 0.000 1.150 315 G CA 0.724 45.785 45.100 -0.065 0.000 0.763 315 G HN 0.429 nan 8.290 nan 0.000 0.561 316 E N 0.278 120.416 120.200 -0.103 0.000 2.106 316 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 316 E C 2.853 179.370 176.600 -0.139 0.000 0.984 316 E CA 0.760 57.091 56.400 -0.115 0.000 0.806 316 E CB -0.441 29.183 29.700 -0.126 0.000 0.750 316 E HN 0.347 nan 8.360 nan 0.000 0.458 317 V N 1.254 121.076 119.914 -0.154 0.000 2.358 317 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 317 V C 2.579 178.539 176.094 -0.224 0.000 1.047 317 V CA 1.136 63.317 62.300 -0.197 0.000 1.035 317 V CB -0.447 31.250 31.823 -0.210 0.000 0.658 317 V HN 0.055 nan 8.190 nan 0.000 0.452 318 V N 0.357 120.142 119.914 -0.215 0.000 2.332 318 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 318 V C 2.604 178.568 176.094 -0.217 0.000 1.055 318 V CA 2.605 64.715 62.300 -0.317 0.000 1.038 318 V CB -0.798 30.774 31.823 -0.420 0.000 0.651 318 V HN 0.586 nan 8.190 nan 0.000 0.450 319 R N 0.145 120.552 120.500 -0.154 0.000 2.083 319 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 319 R C 2.210 178.444 176.300 -0.110 0.000 1.137 319 R CA 2.088 58.122 56.100 -0.109 0.000 0.951 319 R CB -0.434 29.814 30.300 -0.088 0.000 0.851 319 R HN 0.476 nan 8.270 nan 0.000 0.434 320 I N 0.444 120.934 120.570 -0.132 0.000 2.286 320 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 320 I C 2.475 178.504 176.117 -0.147 0.000 1.115 320 I CA 1.425 62.644 61.300 -0.135 0.000 1.392 320 I CB -0.121 37.787 38.000 -0.153 0.000 1.065 320 I HN 0.302 nan 8.210 nan 0.000 0.418 321 M N -0.494 119.004 119.600 -0.171 0.000 2.099 321 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 321 M C 2.379 178.621 176.300 -0.097 0.000 1.067 321 M CA 1.471 56.675 55.300 -0.160 0.000 1.124 321 M CB -0.243 32.254 32.600 -0.172 0.000 1.353 321 M HN 0.051 nan 8.290 nan 0.000 0.410 322 V N -0.323 119.553 119.914 -0.063 0.000 2.295 322 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 322 V C 2.309 178.375 176.094 -0.045 0.000 1.049 322 V CA 2.079 64.369 62.300 -0.016 0.000 1.024 322 V CB -0.710 31.118 31.823 0.008 0.000 0.648 322 V HN 0.437 nan 8.190 nan 0.000 0.447 323 S N 0.716 116.378 115.700 -0.063 0.000 2.359 323 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 323 S C 2.087 176.639 174.600 -0.081 0.000 1.035 323 S CA 1.461 59.623 58.200 -0.063 0.000 1.018 323 S CB -0.835 62.326 63.200 -0.065 0.000 0.876 323 S HN 0.687 nan 8.310 nan 0.000 0.448 324 G N 1.669 110.406 108.800 -0.105 0.000 2.418 324 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.217 324 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.217 324 G C 1.334 176.139 174.900 -0.158 0.000 1.158 324 G CA 0.613 45.635 45.100 -0.130 0.000 0.771 324 G HN 0.446 nan 8.290 nan 0.000 0.545 325 L N 0.227 121.350 121.223 -0.166 0.000 2.141 325 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 325 L C 2.930 179.708 176.870 -0.153 0.000 1.094 325 L CA 0.169 54.879 54.840 -0.216 0.000 0.763 325 L CB -0.382 41.547 42.059 -0.217 0.000 0.908 325 L HN 0.073 nan 8.230 nan 0.000 0.437 326 V N -0.041 119.819 119.914 -0.090 0.000 2.358 326 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 326 V C 2.488 178.548 176.094 -0.057 0.000 1.047 326 V CA 1.705 63.971 62.300 -0.055 0.000 1.035 326 V CB -0.454 31.349 31.823 -0.033 0.000 0.658 326 V HN 0.380 nan 8.190 nan 0.000 0.452 327 K N -0.351 120.008 120.400 -0.067 0.000 2.152 327 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 327 K C 1.767 178.336 176.600 -0.051 0.000 1.048 327 K CA 1.292 57.546 56.287 -0.055 0.000 0.933 327 K CB -0.155 32.309 32.500 -0.061 0.000 0.721 327 K HN 0.411 nan 8.250 nan 0.000 0.447 328 L N -1.168 119.999 121.223 -0.094 0.000 2.567 328 L HA 0.163 4.503 4.340 -0.001 0.000 0.225 328 L C 1.114 177.975 176.870 -0.016 0.000 1.119 328 L CA 0.306 55.097 54.840 -0.081 0.000 0.871 328 L CB 0.299 42.172 42.059 -0.310 0.000 1.036 328 L HN 0.378 nan 8.230 nan 0.000 0.459 329 G N 0.455 109.233 108.800 -0.036 0.000 2.143 329 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.249 329 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.249 329 G C 0.790 175.681 174.900 -0.015 0.000 0.981 329 G CA 0.479 45.578 45.100 -0.000 0.000 0.665 329 G HN 0.357 nan 8.290 nan 0.000 0.528 330 I N -0.405 120.099 120.570 -0.109 0.000 2.406 330 I HA 0.187 4.356 4.170 -0.001 0.000 0.249 330 I C 1.439 177.509 176.117 -0.078 0.000 1.122 330 I CA 0.923 62.122 61.300 -0.169 0.000 1.431 330 I CB -0.037 37.693 38.000 -0.449 0.000 1.087 330 I HN 0.143 nan 8.210 nan 0.000 0.424 331 L N 0.668 121.859 121.223 -0.054 0.000 2.330 331 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 331 L C -0.347 176.536 176.870 0.022 0.000 1.013 331 L CA -0.726 54.136 54.840 0.037 0.000 0.816 331 L CB 1.528 43.623 42.059 0.059 0.000 1.287 331 L HN -0.109 nan 8.230 nan 0.000 0.435 332 K N 1.506 121.929 120.400 0.039 0.000 2.397 332 K HA 0.792 5.111 4.320 -0.001 0.000 0.253 332 K C -0.268 176.348 176.600 0.026 0.000 0.932 332 K CA -0.368 55.935 56.287 0.026 0.000 0.795 332 K CB 2.216 34.733 32.500 0.029 0.000 1.159 332 K HN 0.853 nan 8.250 nan 0.000 0.424 333 G N 2.053 110.864 108.800 0.017 0.000 2.293 333 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.282 333 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.282 333 G C -1.731 173.175 174.900 0.011 0.000 1.299 333 G CA -0.951 44.158 45.100 0.016 0.000 1.018 333 G HN 0.546 nan 8.290 nan 0.000 0.478 334 D N -0.915 119.492 120.400 0.011 0.000 2.304 334 D HA 0.505 5.145 4.640 -0.001 0.000 0.250 334 D C 1.682 177.987 176.300 0.009 0.000 1.107 334 D CA 0.047 54.051 54.000 0.007 0.000 0.885 334 D CB 1.696 42.500 40.800 0.006 0.000 1.192 334 D HN 0.332 nan 8.370 nan 0.000 0.436 335 V N 3.631 123.546 119.914 0.002 0.000 2.287 335 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 335 V C 1.646 177.744 176.094 0.006 0.000 1.053 335 V CA 1.854 64.154 62.300 0.001 0.000 1.027 335 V CB -0.429 31.387 31.823 -0.012 0.000 0.646 335 V HN 0.721 nan 8.190 nan 0.000 0.447 336 D N -0.575 119.826 120.400 0.002 0.000 2.144 336 D HA -0.164 4.475 4.640 -0.001 0.000 0.200 336 D C 2.140 178.448 176.300 0.013 0.000 0.978 336 D CA 1.293 55.296 54.000 0.004 0.000 0.833 336 D CB 0.026 40.825 40.800 -0.000 0.000 0.961 336 D HN 0.585 nan 8.370 nan 0.000 0.470 337 E N 0.520 120.728 120.200 0.014 0.000 2.072 337 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 337 E C 2.400 179.018 176.600 0.029 0.000 0.985 337 E CA 0.359 56.769 56.400 0.018 0.000 0.801 337 E CB 0.039 29.748 29.700 0.015 0.000 0.750 337 E HN 0.217 nan 8.360 nan 0.000 0.452 338 L N 0.617 121.861 121.223 0.035 0.000 2.046 338 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 338 L C 2.364 179.282 176.870 0.080 0.000 1.077 338 L CA 0.904 55.777 54.840 0.055 0.000 0.747 338 L CB -0.284 41.810 42.059 0.059 0.000 0.896 338 L HN 0.165 nan 8.230 nan 0.000 0.432 339 I N -0.160 120.449 120.570 0.066 0.000 2.226 339 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 339 I C 2.703 178.866 176.117 0.076 0.000 1.100 339 I CA 1.205 62.551 61.300 0.076 0.000 1.374 339 I CB -0.424 37.590 38.000 0.022 0.000 1.057 339 I HN 0.203 nan 8.210 nan 0.000 0.413 340 A N -0.110 122.738 122.820 0.047 0.000 2.015 340 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 340 A C 2.030 179.635 177.584 0.036 0.000 1.163 340 A CA 1.175 53.234 52.037 0.036 0.000 0.646 340 A CB -0.395 18.619 19.000 0.022 0.000 0.806 340 A HN 0.510 nan 8.150 nan 0.000 0.448 341 Q N -0.013 119.811 119.800 0.040 0.000 2.280 341 Q HA 0.097 4.437 4.340 -0.001 0.000 0.202 341 Q C -0.477 175.534 176.000 0.019 0.000 0.903 341 Q CA -0.391 55.426 55.803 0.024 0.000 0.948 341 Q CB 0.120 28.870 28.738 0.020 0.000 1.058 341 Q HN 0.555 nan 8.270 nan 0.000 0.493 342 N N 0.601 119.338 118.700 0.062 0.000 2.702 342 N HA -0.251 4.488 4.740 -0.001 0.000 0.255 342 N C 0.331 175.787 175.510 -0.089 0.000 0.983 342 N CA 0.744 53.825 53.050 0.050 0.000 0.768 342 N CB -0.523 37.944 38.487 -0.034 0.000 0.918 342 N HN 0.448 nan 8.380 nan 0.000 0.540 343 A N 0.327 123.180 122.820 0.056 0.000 2.168 343 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 343 A C 1.822 179.456 177.584 0.083 0.000 1.152 343 A CA 1.206 53.267 52.037 0.039 0.000 0.716 343 A CB -0.466 18.590 19.000 0.092 0.000 0.794 343 A HN 0.717 nan 8.150 nan 0.000 0.465 344 H N -1.114 118.022 119.070 0.111 0.000 2.524 344 H HA 0.066 4.621 4.556 -0.001 0.000 0.282 344 H C 1.832 177.241 175.328 0.135 0.000 1.016 344 H CA 1.045 57.211 56.048 0.197 0.000 1.270 344 H CB -0.318 29.550 29.762 0.177 0.000 1.394 344 H HN 0.482 nan 8.280 nan 0.000 0.568 345 R N 1.066 121.238 120.500 -0.547 0.000 2.092 345 R HA -0.022 4.318 4.340 -0.001 0.000 0.231 345 R C -0.580 175.546 176.300 -0.290 0.000 1.119 345 R CA 1.027 56.855 56.100 -0.452 0.000 0.970 345 R CB -0.563 29.473 30.300 -0.441 0.000 0.864 345 R HN 0.391 nan 8.270 nan 0.000 0.440 346 P HA -0.120 nan 4.420 nan 0.000 0.222 346 P C 0.290 177.274 177.300 -0.526 0.000 1.147 346 P CA 1.289 64.049 63.100 -0.567 0.000 0.790 346 P CB 0.087 31.249 31.700 -0.897 0.000 0.780 347 F N -3.253 116.758 119.950 0.101 0.000 2.678 347 F HA 0.309 4.836 4.527 -0.001 0.000 0.291 347 F C 0.820 176.806 175.800 0.309 0.000 1.123 347 F CA -0.064 58.039 58.000 0.171 0.000 1.395 347 F CB -0.070 38.988 39.000 0.097 0.000 1.121 347 F HN -0.241 nan 8.300 nan 0.000 0.592 348 F N 2.682 122.759 119.950 0.211 0.000 2.902 348 F HA 0.366 4.893 4.527 -0.001 0.000 0.368 348 F C 0.223 176.052 175.800 0.048 0.000 1.202 348 F CA -1.577 56.510 58.000 0.144 0.000 1.109 348 F CB 1.049 40.117 39.000 0.114 0.000 1.418 348 F HN -0.048 nan 8.300 nan 0.000 0.527 349 M N 3.720 123.185 119.600 -0.226 0.000 2.347 349 M HA 0.325 4.805 4.480 -0.001 0.000 0.302 349 M C -1.247 174.885 176.300 -0.280 0.000 1.051 349 M CA 0.309 55.460 55.300 -0.249 0.000 0.988 349 M CB -1.315 31.227 32.600 -0.096 0.000 1.475 349 M HN 0.592 nan 8.290 nan 0.000 0.530 350 H N -1.389 117.410 119.070 -0.453 0.000 2.812 350 H HA 0.853 5.408 4.556 -0.001 0.000 0.355 350 H C 0.114 175.164 175.328 -0.464 0.000 1.207 350 H CA -0.642 55.205 56.048 -0.337 0.000 1.217 350 H CB 0.195 29.875 29.762 -0.135 0.000 1.874 350 H HN 0.082 nan 8.280 nan 0.000 0.581 351 G N -0.121 108.645 108.800 -0.056 0.000 2.594 351 G HA2 0.171 4.131 3.960 -0.001 0.000 0.243 351 G HA3 0.171 4.131 3.960 -0.001 0.000 0.243 351 G C 0.358 175.374 174.900 0.192 0.000 1.229 351 G CA -0.303 44.774 45.100 -0.037 0.000 0.843 351 G HN 0.658 nan 8.290 nan 0.000 0.578 352 L N 0.362 121.711 121.223 0.210 0.000 2.156 352 L HA 0.234 4.574 4.340 -0.001 0.000 0.208 352 L C 1.046 178.023 176.870 0.179 0.000 1.095 352 L CA 1.336 56.358 54.840 0.303 0.000 0.770 352 L CB -0.052 42.159 42.059 0.254 0.000 0.914 352 L HN 0.404 nan 8.230 nan 0.000 0.439 353 S N -1.934 113.805 115.700 0.064 0.000 2.536 353 S HA 0.567 5.037 4.470 -0.001 0.000 0.271 353 S C -1.468 173.047 174.600 -0.142 0.000 1.134 353 S CA -0.617 57.535 58.200 -0.080 0.000 0.897 353 S CB 1.395 64.551 63.200 -0.073 0.000 1.094 353 S HN 0.517 nan 8.310 nan 0.000 0.473 354 H N -1.516 117.514 119.070 -0.068 0.000 2.865 354 H HA 0.686 5.242 4.556 -0.001 0.000 0.372 354 H C -1.285 174.059 175.328 0.028 0.000 1.173 354 H CA -1.197 54.819 56.048 -0.053 0.000 1.147 354 H CB 0.272 30.026 29.762 -0.015 0.000 1.805 354 H HN 0.657 nan 8.280 nan 0.000 0.553 355 W N 1.298 122.783 121.300 0.308 0.000 2.187 355 W HA 0.298 4.958 4.660 -0.001 0.000 0.348 355 W C -0.476 176.179 176.519 0.227 0.000 1.282 355 W CA -0.593 56.806 57.345 0.090 0.000 1.271 355 W CB 0.404 29.809 29.460 -0.092 0.000 1.170 355 W HN 0.464 nan 8.180 nan 0.000 0.583 356 L N 2.322 123.766 121.223 0.369 0.000 2.422 356 L HA 0.893 5.232 4.340 -0.001 0.000 0.264 356 L C 0.042 177.038 176.870 0.210 0.000 0.984 356 L CA -0.032 54.978 54.840 0.284 0.000 0.819 356 L CB 1.804 43.993 42.059 0.217 0.000 1.330 356 L HN 0.625 nan 8.230 nan 0.000 0.410 357 G N 2.749 111.669 108.800 0.200 0.000 2.623 357 G HA2 0.074 4.034 3.960 -0.001 0.000 0.085 357 G HA3 0.074 4.034 3.960 -0.001 0.000 0.085 357 G C 0.079 175.047 174.900 0.113 0.000 1.116 357 G CA -0.133 45.105 45.100 0.229 0.000 1.200 357 G HN 0.558 nan 8.290 nan 0.000 0.556 358 L N 1.059 122.232 121.223 -0.083 0.000 2.362 358 L HA 0.195 4.535 4.340 -0.001 0.000 0.219 358 L C 0.144 176.945 176.870 -0.114 0.000 1.134 358 L CA 1.000 55.692 54.840 -0.246 0.000 0.807 358 L CB -0.146 41.771 42.059 -0.238 0.000 0.927 358 L HN 0.228 nan 8.230 nan 0.000 0.447 359 D N -1.654 118.719 120.400 -0.044 0.000 2.481 359 D HA 0.095 4.735 4.640 -0.001 0.000 0.244 359 D C 0.533 176.850 176.300 0.029 0.000 1.057 359 D CA -0.186 53.800 54.000 -0.023 0.000 0.848 359 D CB 3.302 44.083 40.800 -0.032 0.000 1.388 359 D HN -0.300 nan 8.370 nan 0.000 0.475 360 V N 2.381 122.291 119.914 -0.007 0.000 2.343 360 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 360 V C 0.513 176.600 176.094 -0.011 0.000 1.051 360 V CA 1.675 63.972 62.300 -0.005 0.000 1.036 360 V CB -0.365 31.386 31.823 -0.120 0.000 0.654 360 V HN 0.496 nan 8.190 nan 0.000 0.451 361 H N 0.675 119.657 119.070 -0.146 0.000 2.882 361 H HA 0.254 4.810 4.556 -0.001 0.000 0.258 361 H C -0.447 174.903 175.328 0.036 0.000 1.579 361 H CA -0.643 55.299 56.048 -0.176 0.000 1.340 361 H CB 0.144 29.765 29.762 -0.235 0.000 1.645 361 H HN 0.409 nan 8.280 nan 0.000 0.541 362 D N 1.737 122.302 120.400 0.275 0.000 2.360 362 D HA 0.026 4.665 4.640 -0.001 0.000 0.242 362 D C 0.303 176.698 176.300 0.159 0.000 1.184 362 D CA -0.503 53.599 54.000 0.171 0.000 0.930 362 D CB 1.099 42.002 40.800 0.173 0.000 1.161 362 D HN 0.253 nan 8.370 nan 0.000 0.447 363 V N -0.925 118.957 119.914 -0.054 0.000 3.319 363 V HA 0.797 4.916 4.120 -0.001 0.000 0.303 363 V C 0.600 176.603 176.094 -0.152 0.000 1.094 363 V CA 0.065 62.272 62.300 -0.154 0.000 1.106 363 V CB 0.380 31.845 31.823 -0.598 0.000 1.099 363 V HN 0.852 nan 8.190 nan 0.000 0.476 364 G N 0.657 109.398 108.800 -0.098 0.000 2.535 364 G HA2 0.198 4.158 3.960 -0.001 0.000 0.662 364 G HA3 0.198 4.158 3.960 -0.001 0.000 0.662 364 G C -1.156 173.728 174.900 -0.026 0.000 1.417 364 G CA -0.446 44.490 45.100 -0.274 0.000 0.866 364 G HN 1.338 nan 8.290 nan 0.000 0.647 365 V N 2.676 122.601 119.914 0.018 0.000 2.521 365 V HA 0.222 4.342 4.120 -0.001 0.000 0.286 365 V C 1.120 177.386 176.094 0.286 0.000 1.034 365 V CA 0.321 62.720 62.300 0.165 0.000 1.045 365 V CB 0.779 32.679 31.823 0.129 0.000 0.974 365 V HN 0.695 nan 8.190 nan 0.000 0.480 366 Y N 3.344 123.876 120.300 0.387 0.000 2.475 366 Y HA 0.335 4.884 4.550 -0.001 0.000 0.289 366 Y C 1.638 177.657 175.900 0.198 0.000 1.121 366 Y CA 0.909 59.196 58.100 0.311 0.000 1.257 366 Y CB -0.277 38.224 38.460 0.068 0.000 1.026 366 Y HN 0.904 nan 8.280 nan 0.000 0.555 367 G N 0.816 109.793 108.800 0.296 0.000 2.846 367 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.660 367 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.660 367 G C -0.472 174.521 174.900 0.154 0.000 1.464 367 G CA -0.426 44.790 45.100 0.193 0.000 0.891 367 G HN 0.276 nan 8.290 nan 0.000 0.552 368 Q N 0.495 120.357 119.800 0.103 0.000 2.263 368 Q HA 0.251 4.590 4.340 -0.001 0.000 0.289 368 Q C 0.524 176.555 176.000 0.052 0.000 1.061 368 Q CA 0.937 56.779 55.803 0.066 0.000 0.927 368 Q CB 0.020 28.788 28.738 0.050 0.000 1.154 368 Q HN 0.636 nan 8.270 nan 0.000 0.378 369 D N 3.779 124.192 120.400 0.020 0.000 2.882 369 D HA -0.242 4.398 4.640 -0.001 0.000 0.229 369 D C -0.540 175.761 176.300 0.001 0.000 1.167 369 D CA 1.351 55.347 54.000 -0.007 0.000 0.759 369 D CB -0.601 40.200 40.800 0.001 0.000 1.088 369 D HN 0.901 nan 8.370 nan 0.000 0.425 370 R N -2.358 118.161 120.500 0.032 0.000 3.532 370 R HA -0.212 4.127 4.340 -0.001 0.000 0.284 370 R C 1.002 177.367 176.300 0.108 0.000 1.140 370 R CA 1.042 57.189 56.100 0.078 0.000 0.768 370 R CB -2.957 27.319 30.300 -0.040 0.000 1.252 370 R HN 0.450 nan 8.270 nan 0.000 0.454 371 S N -0.554 115.215 115.700 0.114 0.000 2.593 371 S HA 0.001 4.470 4.470 -0.001 0.000 0.217 371 S C 0.904 175.586 174.600 0.136 0.000 0.966 371 S CA -0.294 57.970 58.200 0.107 0.000 0.914 371 S CB 0.293 63.542 63.200 0.082 0.000 0.776 371 S HN 0.415 nan 8.310 nan 0.000 0.523 372 R N 1.645 122.256 120.500 0.185 0.000 2.522 372 R HA 0.138 4.478 4.340 -0.001 0.000 0.284 372 R C -0.276 176.142 176.300 0.197 0.000 1.032 372 R CA -0.410 55.811 56.100 0.201 0.000 1.049 372 R CB 0.154 30.614 30.300 0.267 0.000 0.956 372 R HN 0.200 nan 8.270 nan 0.000 0.422 373 I N 6.083 126.748 120.570 0.159 0.000 2.618 373 I HA -0.035 4.134 4.170 -0.001 0.000 0.284 373 I C 0.668 176.883 176.117 0.163 0.000 1.146 373 I CA 0.202 61.590 61.300 0.146 0.000 1.425 373 I CB -0.041 38.029 38.000 0.116 0.000 1.383 373 I HN 0.563 nan 8.210 nan 0.000 0.562 374 L N 7.051 128.373 121.223 0.165 0.000 2.395 374 L HA 0.332 4.672 4.340 -0.001 0.000 0.269 374 L C 0.488 177.432 176.870 0.124 0.000 1.133 374 L CA -0.221 54.709 54.840 0.151 0.000 0.812 374 L CB 0.594 42.754 42.059 0.168 0.000 1.125 374 L HN 0.601 nan 8.230 nan 0.000 0.452 375 E N 2.265 122.526 120.200 0.103 0.000 2.393 375 E HA 0.394 4.744 4.350 -0.001 0.000 0.273 375 E C -2.571 174.103 176.600 0.123 0.000 0.918 375 E CA -2.197 54.296 56.400 0.154 0.000 0.773 375 E CB 1.820 31.702 29.700 0.304 0.000 1.275 375 E HN 0.287 nan 8.360 nan 0.000 0.451 376 P HA -0.020 nan 4.420 nan 0.000 0.264 376 P C 0.592 177.981 177.300 0.148 0.000 1.183 376 P CA 1.190 64.355 63.100 0.108 0.000 0.763 376 P CB 0.378 32.136 31.700 0.097 0.000 0.807 377 G N 1.820 110.660 108.800 0.066 0.000 2.254 377 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.225 377 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.225 377 G C 0.184 175.010 174.900 -0.124 0.000 1.003 377 G CA -0.324 44.809 45.100 0.055 0.000 0.622 377 G HN 0.459 nan 8.290 nan 0.000 0.507 378 M N 1.341 120.791 119.600 -0.251 0.000 2.228 378 M HA 0.492 4.972 4.480 -0.001 0.000 0.351 378 M C 0.045 176.277 176.300 -0.115 0.000 1.233 378 M CA 0.199 55.295 55.300 -0.340 0.000 1.129 378 M CB 1.484 33.869 32.600 -0.359 0.000 1.604 378 M HN -0.021 nan 8.290 nan 0.000 0.457 379 V N 5.444 125.323 119.914 -0.058 0.000 2.540 379 V HA 0.707 4.826 4.120 -0.001 0.000 0.302 379 V C -0.375 175.788 176.094 0.115 0.000 1.035 379 V CA -0.766 61.547 62.300 0.022 0.000 0.873 379 V CB 1.651 33.493 31.823 0.033 0.000 0.992 379 V HN 0.840 nan 8.190 nan 0.000 0.428 380 L N 1.915 123.159 121.223 0.035 0.000 2.479 380 L HA 0.952 5.292 4.340 -0.001 0.000 0.255 380 L C -0.111 176.684 176.870 -0.126 0.000 1.026 380 L CA -0.708 54.120 54.840 -0.021 0.000 0.842 380 L CB 2.312 44.304 42.059 -0.111 0.000 1.444 380 L HN 0.621 nan 8.230 nan 0.000 0.409 381 T N -1.110 113.297 114.554 -0.244 0.000 2.902 381 T HA 0.763 5.112 4.350 -0.001 0.000 0.280 381 T C -0.326 174.277 174.700 -0.162 0.000 0.992 381 T CA -0.704 61.260 62.100 -0.227 0.000 1.015 381 T CB 1.742 70.369 68.868 -0.402 0.000 1.044 381 T HN 0.546 nan 8.240 nan 0.000 0.520 382 V N 2.574 122.462 119.914 -0.044 0.000 2.488 382 V HA 0.448 4.567 4.120 -0.001 0.000 0.293 382 V C -0.267 175.870 176.094 0.071 0.000 1.027 382 V CA -0.731 61.606 62.300 0.063 0.000 0.862 382 V CB 1.065 32.964 31.823 0.127 0.000 1.008 382 V HN 1.111 nan 8.190 nan 0.000 0.428 383 E N 4.382 124.656 120.200 0.123 0.000 3.909 383 E HA 0.330 4.680 4.350 -0.001 0.000 0.236 383 E C -3.010 173.765 176.600 0.291 0.000 1.222 383 E CA -1.586 54.922 56.400 0.180 0.000 1.205 383 E CB 1.611 31.427 29.700 0.194 0.000 1.249 383 E HN 0.469 nan 8.360 nan 0.000 0.411 384 P HA 0.249 nan 4.420 nan 0.000 0.269 384 P C 0.179 177.459 177.300 -0.033 0.000 1.215 384 P CA 0.343 63.378 63.100 -0.109 0.000 0.780 384 P CB 1.448 32.964 31.700 -0.306 0.000 0.898 385 G N 0.964 109.676 108.800 -0.147 0.000 2.704 385 G HA2 0.621 4.581 3.960 -0.001 0.000 0.293 385 G HA3 0.621 4.581 3.960 -0.001 0.000 0.293 385 G C -2.025 172.611 174.900 -0.439 0.000 1.421 385 G CA -0.652 44.335 45.100 -0.190 0.000 0.870 385 G HN 0.418 nan 8.290 nan 0.000 0.492 386 L N 0.474 121.267 121.223 -0.717 0.000 2.410 386 L HA 0.527 4.866 4.340 -0.001 0.000 0.270 386 L C -1.529 174.971 176.870 -0.616 0.000 0.983 386 L CA -0.864 53.688 54.840 -0.479 0.000 0.822 386 L CB 2.366 44.265 42.059 -0.266 0.000 1.285 386 L HN 0.609 nan 8.230 nan 0.000 0.409 387 Y N 4.009 124.444 120.300 0.225 0.000 2.349 387 Y HA 0.460 5.010 4.550 -0.001 0.000 0.324 387 Y C -0.284 175.780 175.900 0.274 0.000 1.005 387 Y CA -0.941 57.283 58.100 0.205 0.000 1.240 387 Y CB 1.405 39.978 38.460 0.188 0.000 1.117 387 Y HN 0.230 nan 8.280 nan 0.000 0.463 388 I N 3.190 123.947 120.570 0.312 0.000 2.306 388 I HA 0.458 4.628 4.170 -0.001 0.000 0.288 388 I C 0.706 176.971 176.117 0.246 0.000 1.036 388 I CA -0.911 60.575 61.300 0.310 0.000 1.221 388 I CB 0.539 38.637 38.000 0.164 0.000 1.385 388 I HN 0.702 nan 8.210 nan 0.000 0.472 389 A N 9.626 132.590 122.820 0.240 0.000 2.466 389 A HA 0.332 4.651 4.320 -0.001 0.000 0.238 389 A C -1.111 176.547 177.584 0.124 0.000 1.074 389 A CA -0.691 51.438 52.037 0.154 0.000 0.774 389 A CB -0.338 18.732 19.000 0.117 0.000 1.015 389 A HN 0.596 nan 8.150 nan 0.000 0.498 390 P HA -0.125 nan 4.420 nan 0.000 0.221 390 P C 0.212 177.549 177.300 0.062 0.000 1.145 390 P CA 1.687 64.826 63.100 0.065 0.000 0.795 390 P CB -0.040 31.686 31.700 0.043 0.000 0.775 391 D N -1.661 118.778 120.400 0.066 0.000 2.462 391 D HA 0.252 4.892 4.640 -0.001 0.000 0.221 391 D C 0.385 176.730 176.300 0.074 0.000 1.173 391 D CA -0.741 53.294 54.000 0.058 0.000 0.831 391 D CB -0.568 40.257 40.800 0.042 0.000 1.001 391 D HN -0.004 nan 8.370 nan 0.000 0.499 392 A N 0.559 123.444 122.820 0.108 0.000 2.425 392 A HA 0.239 4.559 4.320 -0.001 0.000 0.242 392 A C 0.587 178.250 177.584 0.132 0.000 1.077 392 A CA -0.302 51.822 52.037 0.145 0.000 0.781 392 A CB 0.326 19.476 19.000 0.249 0.000 1.020 392 A HN 0.105 nan 8.150 nan 0.000 0.494 393 E N 1.236 121.516 120.200 0.133 0.000 1.892 393 E HA 0.329 4.678 4.350 -0.001 0.000 0.271 393 E C -0.273 176.402 176.600 0.125 0.000 1.146 393 E CA 0.102 56.566 56.400 0.107 0.000 1.096 393 E CB -0.248 29.503 29.700 0.084 0.000 1.155 393 E HN 0.572 nan 8.360 nan 0.000 0.458 394 V N -1.026 118.959 119.914 0.119 0.000 3.202 394 V HA 0.574 4.693 4.120 -0.001 0.000 0.306 394 V C -2.745 173.416 176.094 0.112 0.000 1.283 394 V CA -2.916 59.457 62.300 0.121 0.000 1.065 394 V CB 1.277 33.177 31.823 0.129 0.000 1.079 394 V HN 0.063 nan 8.190 nan 0.000 0.448 395 P HA 0.077 nan 4.420 nan 0.000 0.260 395 P C 0.811 178.114 177.300 0.005 0.000 1.172 395 P CA 0.571 63.719 63.100 0.079 0.000 0.760 395 P CB 0.403 32.185 31.700 0.137 0.000 0.773 396 E N 3.432 123.606 120.200 -0.042 0.000 2.147 396 E HA -0.318 4.032 4.350 -0.001 0.000 0.199 396 E C 1.567 178.102 176.600 -0.108 0.000 1.005 396 E CA 1.167 57.538 56.400 -0.048 0.000 0.810 396 E CB 0.086 29.759 29.700 -0.046 0.000 0.736 396 E HN 0.510 nan 8.360 nan 0.000 0.460 397 Q N -0.387 119.259 119.800 -0.257 0.000 2.364 397 Q HA -0.186 4.153 4.340 -0.001 0.000 0.207 397 Q C 0.936 176.733 176.000 -0.338 0.000 0.970 397 Q CA 1.173 56.774 55.803 -0.336 0.000 0.888 397 Q CB -0.317 28.155 28.738 -0.444 0.000 0.951 397 Q HN 0.489 nan 8.270 nan 0.000 0.469 398 Y N 0.887 121.184 120.300 -0.005 0.000 2.500 398 Y HA 0.297 4.847 4.550 -0.000 0.000 0.270 398 Y C 0.764 176.671 175.900 0.010 0.000 1.134 398 Y CA -0.540 57.554 58.100 -0.010 0.000 1.293 398 Y CB 0.164 38.596 38.460 -0.047 0.000 1.063 398 Y HN -0.037 nan 8.280 nan 0.000 0.534 399 R N 0.385 120.956 120.500 0.119 0.000 2.522 399 R HA 0.251 4.590 4.340 -0.001 0.000 0.284 399 R C 1.246 177.596 176.300 0.083 0.000 1.032 399 R CA 1.098 57.260 56.100 0.102 0.000 1.049 399 R CB -0.152 30.188 30.300 0.067 0.000 0.956 399 R HN 0.511 nan 8.270 nan 0.000 0.422 400 G N 2.818 111.675 108.800 0.095 0.000 2.148 400 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.254 400 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.254 400 G C 0.132 175.080 174.900 0.079 0.000 0.981 400 G CA -0.324 44.820 45.100 0.073 0.000 0.670 400 G HN 0.534 nan 8.290 nan 0.000 0.528 401 I N 1.415 122.051 120.570 0.110 0.000 2.315 401 I HA 0.542 4.711 4.170 -0.001 0.000 0.291 401 I C 0.869 177.064 176.117 0.131 0.000 1.006 401 I CA -0.041 61.325 61.300 0.110 0.000 1.265 401 I CB 1.537 39.612 38.000 0.126 0.000 1.387 401 I HN 0.143 nan 8.210 nan 0.000 0.475 402 G N 7.734 116.618 108.800 0.140 0.000 2.644 402 G HA2 0.736 4.695 3.960 -0.001 0.000 0.300 402 G HA3 0.736 4.695 3.960 -0.001 0.000 0.300 402 G C -0.916 174.069 174.900 0.143 0.000 1.395 402 G CA -0.288 44.947 45.100 0.225 0.000 0.964 402 G HN 0.471 nan 8.290 nan 0.000 0.511 403 I N 1.633 122.191 120.570 -0.020 0.000 2.499 403 I HA 0.554 4.723 4.170 -0.001 0.000 0.288 403 I C -0.166 175.897 176.117 -0.090 0.000 1.048 403 I CA -0.850 60.454 61.300 0.008 0.000 1.062 403 I CB 2.585 40.596 38.000 0.019 0.000 1.238 403 I HN 0.441 nan 8.210 nan 0.000 0.426 404 R N 6.969 127.524 120.500 0.092 0.000 2.673 404 R HA 0.785 5.124 4.340 -0.001 0.000 0.281 404 R C -1.964 174.403 176.300 0.112 0.000 0.991 404 R CA -0.522 55.651 56.100 0.121 0.000 0.896 404 R CB 1.970 32.457 30.300 0.312 0.000 1.201 404 R HN 0.614 nan 8.270 nan 0.000 0.457 405 I N 2.464 123.063 120.570 0.049 0.000 2.499 405 I HA 0.390 4.559 4.170 -0.001 0.000 0.288 405 I C -0.929 175.220 176.117 0.055 0.000 1.048 405 I CA -0.656 60.674 61.300 0.050 0.000 1.062 405 I CB 2.148 40.118 38.000 -0.050 0.000 1.238 405 I HN 0.640 nan 8.210 nan 0.000 0.426 406 E N 5.327 125.568 120.200 0.068 0.000 2.278 406 E HA 0.394 4.743 4.350 -0.001 0.000 0.272 406 E C -1.854 174.765 176.600 0.032 0.000 0.890 406 E CA -0.572 55.864 56.400 0.061 0.000 0.770 406 E CB 2.142 31.899 29.700 0.094 0.000 1.212 406 E HN 0.485 nan 8.360 nan 0.000 0.415 407 D N 2.321 122.737 120.400 0.026 0.000 2.374 407 D HA 0.377 5.016 4.640 -0.001 0.000 0.239 407 D C -1.174 175.133 176.300 0.011 0.000 0.991 407 D CA -0.355 53.656 54.000 0.018 0.000 0.960 407 D CB 1.612 42.425 40.800 0.021 0.000 1.284 407 D HN 0.353 nan 8.370 nan 0.000 0.512 408 D N 0.832 121.241 120.400 0.014 0.000 2.217 408 D HA 0.442 5.081 4.640 -0.001 0.000 0.243 408 D C 0.119 176.421 176.300 0.003 0.000 1.054 408 D CA -0.354 53.651 54.000 0.008 0.000 0.838 408 D CB 1.846 42.667 40.800 0.035 0.000 1.162 408 D HN 0.330 nan 8.370 nan 0.000 0.472 409 I N -1.750 118.811 120.570 -0.016 0.000 2.892 409 I HA 0.682 4.851 4.170 -0.001 0.000 0.306 409 I C -1.011 175.095 176.117 -0.019 0.000 1.078 409 I CA -1.192 60.099 61.300 -0.014 0.000 1.032 409 I CB 2.371 40.360 38.000 -0.018 0.000 1.229 409 I HN 0.092 nan 8.210 nan 0.000 0.435 410 V N 5.916 125.825 119.914 -0.008 0.000 2.495 410 V HA 0.474 4.593 4.120 -0.001 0.000 0.298 410 V C -0.098 175.995 176.094 -0.002 0.000 1.031 410 V CA -0.707 61.587 62.300 -0.010 0.000 0.871 410 V CB 1.651 33.471 31.823 -0.005 0.000 0.988 410 V HN 0.570 nan 8.190 nan 0.000 0.432 411 I N 6.535 127.101 120.570 -0.007 0.000 2.618 411 I HA 0.242 4.411 4.170 -0.001 0.000 0.284 411 I C 0.945 177.079 176.117 0.029 0.000 1.146 411 I CA 0.674 61.985 61.300 0.018 0.000 1.425 411 I CB 0.724 38.736 38.000 0.020 0.000 1.383 411 I HN 0.892 nan 8.210 nan 0.000 0.562 412 T N 2.436 117.013 114.554 0.038 0.000 2.841 412 T HA 0.371 4.720 4.350 -0.001 0.000 0.276 412 T C 0.993 175.719 174.700 0.044 0.000 1.003 412 T CA -0.693 61.429 62.100 0.037 0.000 0.995 412 T CB 1.794 70.680 68.868 0.030 0.000 1.260 412 T HN 0.477 nan 8.240 nan 0.000 0.581 413 E N 0.780 121.004 120.200 0.039 0.000 2.118 413 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 413 E C 1.880 178.503 176.600 0.038 0.000 0.992 413 E CA 2.088 58.511 56.400 0.039 0.000 0.804 413 E CB -0.425 29.293 29.700 0.030 0.000 0.741 413 E HN 0.905 nan 8.360 nan 0.000 0.458 414 T N -3.783 110.792 114.554 0.035 0.000 3.084 414 T HA 0.504 4.853 4.350 -0.001 0.000 0.270 414 T C 0.807 175.530 174.700 0.038 0.000 1.008 414 T CA 0.271 62.391 62.100 0.033 0.000 0.900 414 T CB 1.145 70.028 68.868 0.025 0.000 1.084 414 T HN 0.215 nan 8.240 nan 0.000 0.538 415 G N 1.876 110.703 108.800 0.046 0.000 2.492 415 G HA2 0.366 4.326 3.960 -0.001 0.000 0.065 415 G HA3 0.366 4.326 3.960 -0.001 0.000 0.065 415 G C -1.682 173.255 174.900 0.062 0.000 0.956 415 G CA -0.159 44.975 45.100 0.057 0.000 1.223 415 G HN 0.825 nan 8.290 nan 0.000 0.511 416 N N -0.377 118.356 118.700 0.055 0.000 2.710 416 N HA 0.495 5.234 4.740 -0.001 0.000 0.257 416 N C -1.510 174.021 175.510 0.035 0.000 1.327 416 N CA -0.632 52.446 53.050 0.047 0.000 0.861 416 N CB 2.391 40.916 38.487 0.064 0.000 1.532 416 N HN 0.613 nan 8.380 nan 0.000 0.499 417 E N 0.779 120.993 120.200 0.023 0.000 2.151 417 E HA 0.233 4.582 4.350 -0.001 0.000 0.275 417 E C -1.081 175.528 176.600 0.016 0.000 0.936 417 E CA -0.730 55.680 56.400 0.017 0.000 0.777 417 E CB 0.778 30.484 29.700 0.011 0.000 1.108 417 E HN 0.538 nan 8.360 nan 0.000 0.401 418 N N 4.994 123.705 118.700 0.018 0.000 2.411 418 N HA 0.075 4.815 4.740 -0.001 0.000 0.259 418 N C 0.630 176.146 175.510 0.010 0.000 1.103 418 N CA 0.067 53.127 53.050 0.017 0.000 0.954 418 N CB 0.770 39.270 38.487 0.021 0.000 1.085 418 N HN 0.634 nan 8.380 nan 0.000 0.485 419 L N 1.952 123.180 121.223 0.009 0.000 2.492 419 L HA 0.037 4.376 4.340 -0.001 0.000 0.223 419 L C 1.297 178.169 176.870 0.004 0.000 1.132 419 L CA 0.760 55.602 54.840 0.004 0.000 0.850 419 L CB -0.108 41.955 42.059 0.007 0.000 0.966 419 L HN 0.603 nan 8.230 nan 0.000 0.454 420 T N -4.929 109.631 114.554 0.009 0.000 3.200 420 T HA 0.349 4.698 4.350 -0.001 0.000 0.284 420 T C 1.304 176.010 174.700 0.010 0.000 1.009 420 T CA 0.309 62.415 62.100 0.009 0.000 0.907 420 T CB 0.717 69.590 68.868 0.007 0.000 1.120 420 T HN 0.105 nan 8.240 nan 0.000 0.534 421 A N 1.982 124.810 122.820 0.012 0.000 2.168 421 A HA 0.107 4.426 4.320 -0.001 0.000 0.215 421 A C 2.380 179.974 177.584 0.017 0.000 1.152 421 A CA 1.124 53.171 52.037 0.016 0.000 0.716 421 A CB -0.785 18.224 19.000 0.016 0.000 0.794 421 A HN 0.730 nan 8.150 nan 0.000 0.465 422 S N -1.003 114.705 115.700 0.013 0.000 2.603 422 S HA 0.134 4.604 4.470 -0.001 0.000 0.229 422 S C 0.496 175.110 174.600 0.023 0.000 0.972 422 S CA 0.524 58.732 58.200 0.013 0.000 0.935 422 S CB -0.617 62.585 63.200 0.003 0.000 0.769 422 S HN 0.488 nan 8.310 nan 0.000 0.536 423 V N 3.205 123.138 119.914 0.030 0.000 2.398 423 V HA 0.588 4.707 4.120 -0.001 0.000 0.286 423 V C 0.147 176.268 176.094 0.045 0.000 1.026 423 V CA -0.951 61.375 62.300 0.043 0.000 0.868 423 V CB 1.463 33.325 31.823 0.065 0.000 0.982 423 V HN 0.425 nan 8.190 nan 0.000 0.443 424 V N 4.996 124.937 119.914 0.044 0.000 2.999 424 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 424 V C 0.661 176.811 176.094 0.094 0.000 1.084 424 V CA 0.841 63.174 62.300 0.055 0.000 1.155 424 V CB 0.721 32.568 31.823 0.040 0.000 0.975 424 V HN 1.086 nan 8.190 nan 0.000 0.490 425 K N 0.880 121.351 120.400 0.117 0.000 2.574 425 K HA 0.348 4.668 4.320 -0.001 0.000 0.215 425 K C 0.472 177.214 176.600 0.236 0.000 1.485 425 K CA -0.628 55.781 56.287 0.203 0.000 1.006 425 K CB 0.221 32.821 32.500 0.165 0.000 1.254 425 K HN 0.530 nan 8.250 nan 0.000 0.580 426 K N 3.242 123.723 120.400 0.133 0.000 2.451 426 K HA 0.061 4.381 4.320 -0.001 0.000 0.280 426 K C -1.755 174.873 176.600 0.046 0.000 1.020 426 K CA -1.454 54.892 56.287 0.098 0.000 1.008 426 K CB 0.791 33.319 32.500 0.047 0.000 0.917 426 K HN -0.068 nan 8.250 nan 0.000 0.478 427 P HA -0.185 nan 4.420 nan 0.000 0.216 427 P C 0.149 177.431 177.300 -0.031 0.000 1.150 427 P CA 1.470 64.418 63.100 -0.254 0.000 0.837 427 P CB 0.318 31.622 31.700 -0.661 0.000 0.786 428 E N 0.354 120.538 120.200 -0.026 0.000 2.106 428 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 428 E C 2.099 178.715 176.600 0.026 0.000 0.984 428 E CA 1.037 57.443 56.400 0.010 0.000 0.806 428 E CB -0.631 29.069 29.700 -0.001 0.000 0.750 428 E HN 0.435 nan 8.360 nan 0.000 0.458 429 E N 0.275 120.491 120.200 0.026 0.000 2.106 429 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 429 E C 2.028 178.646 176.600 0.029 0.000 0.984 429 E CA 0.609 57.025 56.400 0.026 0.000 0.806 429 E CB -0.070 29.647 29.700 0.028 0.000 0.750 429 E HN 0.266 nan 8.360 nan 0.000 0.458 430 I N 1.352 121.955 120.570 0.055 0.000 2.142 430 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 430 I C 2.266 178.403 176.117 0.034 0.000 1.078 430 I CA 1.353 62.685 61.300 0.053 0.000 1.343 430 I CB -0.186 37.901 38.000 0.145 0.000 1.046 430 I HN 0.091 nan 8.210 nan 0.000 0.405 431 E N 0.739 120.987 120.200 0.079 0.000 2.077 431 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 431 E C 2.297 178.907 176.600 0.017 0.000 0.989 431 E CA 1.330 57.762 56.400 0.053 0.000 0.800 431 E CB -0.213 29.540 29.700 0.088 0.000 0.746 431 E HN 0.530 nan 8.360 nan 0.000 0.452 432 A N 1.042 123.872 122.820 0.016 0.000 1.930 432 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 432 A C 2.147 179.726 177.584 -0.008 0.000 1.175 432 A CA 0.875 52.914 52.037 0.005 0.000 0.627 432 A CB -0.433 18.571 19.000 0.007 0.000 0.815 432 A HN 0.211 nan 8.150 nan 0.000 0.443 433 L N -0.700 120.514 121.223 -0.015 0.000 2.056 433 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 433 L C 2.516 179.357 176.870 -0.047 0.000 1.078 433 L CA 1.935 56.755 54.840 -0.033 0.000 0.749 433 L CB -0.329 41.701 42.059 -0.048 0.000 0.901 433 L HN 0.417 nan 8.230 nan 0.000 0.433 434 M N -2.127 117.440 119.600 -0.055 0.000 2.229 434 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 434 M C 2.048 178.327 176.300 -0.035 0.000 1.063 434 M CA 1.071 56.336 55.300 -0.059 0.000 1.114 434 M CB -0.248 32.315 32.600 -0.063 0.000 1.387 434 M HN 0.142 nan 8.290 nan 0.000 0.420 435 V N 0.298 120.198 119.914 -0.023 0.000 2.358 435 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 435 V C 2.610 178.695 176.094 -0.016 0.000 1.047 435 V CA 1.980 64.270 62.300 -0.016 0.000 1.035 435 V CB -0.991 30.828 31.823 -0.008 0.000 0.658 435 V HN 0.495 nan 8.190 nan 0.000 0.452 436 A N -0.094 122.716 122.820 -0.016 0.000 1.930 436 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 436 A C 2.370 179.944 177.584 -0.017 0.000 1.175 436 A CA 1.852 53.881 52.037 -0.014 0.000 0.627 436 A CB -0.646 18.347 19.000 -0.011 0.000 0.815 436 A HN 0.552 nan 8.150 nan 0.000 0.443 437 A N -0.237 122.569 122.820 -0.024 0.000 1.969 437 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 437 A C 2.160 179.730 177.584 -0.024 0.000 1.169 437 A CA 1.320 53.341 52.037 -0.026 0.000 0.635 437 A CB -0.353 18.625 19.000 -0.037 0.000 0.810 437 A HN 0.534 nan 8.150 nan 0.000 0.445 438 R N -0.512 119.974 120.500 -0.023 0.000 2.276 438 R HA 0.047 4.387 4.340 -0.001 0.000 0.203 438 R C 1.671 177.961 176.300 -0.017 0.000 1.017 438 R CA 0.893 56.980 56.100 -0.021 0.000 1.010 438 R CB -0.080 30.208 30.300 -0.021 0.000 0.900 438 R HN 0.437 nan 8.270 nan 0.000 0.469 439 K N 0.546 120.937 120.400 -0.015 0.000 2.365 439 K HA -0.052 4.268 4.320 -0.001 0.000 0.199 439 K C 1.499 178.092 176.600 -0.011 0.000 1.045 439 K CA 0.817 57.097 56.287 -0.012 0.000 0.962 439 K CB 0.082 32.577 32.500 -0.010 0.000 0.759 439 K HN 0.195 nan 8.250 nan 0.000 0.469 440 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 440 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 440 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 440 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 440 Q HN 0.000 nan 8.270 nan 0.000 0.481