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 1ogp_1_F DATA FIRST_RESID 2 DATA SEQUENCE PGIRGPSEYS QEPPRHPSLK VNAKEPFNAE PPRSALVSSY VTPVDLFYKR DATA SEQUENCE NHGPIPIVDH LQSYSVTLTG LIQNPRKLFI KDIRSLPKYN VTATLQCAGN DATA SEQUENCE RRTAMSKVRN VRGVGWDVSA IGNAVWGGAK LADVLELVGI PKLTASTNLG DATA SEQUENCE ARHVEFVSVD RCKEENGGPY KASITLSQAT NPEADVLLAY EMNGETLNRD DATA SEQUENCE HGFPLRVVVP GVIGARSVKW LDSINVIAEE SQGFFMQKDY KMFPPSVNWD DATA SEQUENCE NINWSSRRPQ MDFPVQSAIC SVEDVQMVKP GKVSIKGYAV SGGGRGIERV DATA SEQUENCE DISLDGGKNW VEASRTQEPG KQYISEHSSS DKWAWVLFEA TIDVSQTTEV DATA SEQUENCE IAKAVDSAAN VQPENVESVW NLRGVLNTSW HRVLLRLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.332 177.300 0.053 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 G N 0.753 109.604 108.800 0.084 0.000 3.284 3 G HA2 0.451 4.411 3.960 -0.000 0.000 0.236 3 G HA3 0.451 4.411 3.960 -0.000 0.000 0.236 3 G C 0.177 175.158 174.900 0.133 0.000 1.158 3 G CA 0.063 45.251 45.100 0.146 0.000 0.774 3 G HN 0.509 nan 8.290 nan 0.000 0.545 4 I N -0.446 120.185 120.570 0.100 0.000 2.787 4 I HA 0.562 4.731 4.170 -0.000 0.000 0.294 4 I C -1.458 174.676 176.117 0.029 0.000 1.365 4 I CA -1.412 59.928 61.300 0.066 0.000 1.029 4 I CB 2.064 40.136 38.000 0.119 0.000 1.313 4 I HN 0.184 nan 8.210 nan 0.000 0.431 5 R N 4.772 125.264 120.500 -0.015 0.000 2.837 5 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 5 R C -1.135 175.108 176.300 -0.095 0.000 0.993 5 R CA -0.874 55.204 56.100 -0.037 0.000 0.931 5 R CB 1.897 32.179 30.300 -0.030 0.000 1.206 5 R HN 0.656 nan 8.270 nan 0.000 0.474 6 G N 2.715 111.457 108.800 -0.097 0.000 2.377 6 G HA2 0.457 4.417 3.960 -0.000 0.000 0.316 6 G HA3 0.457 4.417 3.960 -0.000 0.000 0.316 6 G C -2.484 172.331 174.900 -0.143 0.000 1.115 6 G CA -1.561 43.450 45.100 -0.149 0.000 0.952 6 G HN 0.375 nan 8.290 nan 0.000 0.441 7 P HA 0.128 nan 4.420 nan 0.000 0.272 7 P C 0.920 178.099 177.300 -0.202 0.000 1.240 7 P CA -0.316 62.680 63.100 -0.173 0.000 0.791 7 P CB 1.135 32.721 31.700 -0.190 0.000 0.978 8 S N -1.613 113.973 115.700 -0.189 0.000 2.554 8 S HA 0.225 4.695 4.470 -0.000 0.000 0.226 8 S C 0.062 174.497 174.600 -0.275 0.000 0.980 8 S CA -0.160 57.923 58.200 -0.194 0.000 0.939 8 S CB -0.580 62.552 63.200 -0.113 0.000 0.832 8 S HN 0.523 nan 8.310 nan 0.000 0.486 9 E N -0.455 119.530 120.200 -0.358 0.000 2.437 9 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 9 E C -1.394 174.949 176.600 -0.428 0.000 1.044 9 E CA -0.995 55.166 56.400 -0.399 0.000 0.826 9 E CB -0.252 29.361 29.700 -0.144 0.000 1.358 9 E HN 0.123 nan 8.360 nan 0.000 0.459 10 Y N 0.458 120.749 120.300 -0.014 0.000 2.708 10 Y HA 0.226 4.776 4.550 -0.000 0.000 0.287 10 Y C 1.392 177.279 175.900 -0.022 0.000 1.145 10 Y CA 0.207 58.297 58.100 -0.016 0.000 1.249 10 Y CB 0.614 39.076 38.460 0.003 0.000 1.152 10 Y HN 0.629 nan 8.280 nan 0.000 0.532 11 S N -0.939 114.795 115.700 0.056 0.000 2.461 11 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 11 S C 1.047 175.654 174.600 0.012 0.000 1.005 11 S CA 0.537 58.756 58.200 0.032 0.000 0.942 11 S CB 0.006 63.209 63.200 0.006 0.000 0.776 11 S HN 0.525 nan 8.310 nan 0.000 0.514 12 Q N 0.851 120.650 119.800 -0.001 0.000 2.155 12 Q HA 0.275 4.615 4.340 -0.000 0.000 0.273 12 Q C -0.853 175.136 176.000 -0.017 0.000 0.857 12 Q CA -0.247 55.547 55.803 -0.016 0.000 1.116 12 Q CB 0.608 29.327 28.738 -0.031 0.000 1.209 12 Q HN 0.491 nan 8.270 nan 0.000 0.460 13 E N 3.151 123.352 120.200 0.002 0.000 2.392 13 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 13 E C -1.950 174.621 176.600 -0.047 0.000 1.024 13 E CA -1.206 55.188 56.400 -0.010 0.000 0.903 13 E CB 0.495 30.196 29.700 0.002 0.000 0.963 13 E HN 0.182 nan 8.360 nan 0.000 0.432 14 P HA 0.245 nan 4.420 nan 0.000 0.274 14 P C -2.505 174.734 177.300 -0.103 0.000 1.256 14 P CA -1.249 61.816 63.100 -0.057 0.000 0.795 14 P CB -0.134 31.552 31.700 -0.024 0.000 1.038 15 P HA 0.398 nan 4.420 nan 0.000 0.281 15 P C -0.616 176.632 177.300 -0.087 0.000 1.249 15 P CA -0.294 62.752 63.100 -0.090 0.000 0.810 15 P CB 0.954 32.621 31.700 -0.054 0.000 1.008 16 R N -0.251 120.187 120.500 -0.103 0.000 2.854 16 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 16 R C -0.174 176.164 176.300 0.062 0.000 0.996 16 R CA -0.900 55.191 56.100 -0.014 0.000 0.961 16 R CB 0.220 30.477 30.300 -0.073 0.000 1.182 16 R HN 0.530 nan 8.270 nan 0.000 0.479 17 H N 2.880 121.983 119.070 0.055 0.000 3.034 17 H HA 0.015 4.570 4.556 -0.000 0.000 0.324 17 H C -1.367 174.005 175.328 0.074 0.000 1.015 17 H CA -0.732 55.352 56.048 0.060 0.000 1.429 17 H CB 0.988 30.794 29.762 0.073 0.000 1.429 17 H HN 0.341 nan 8.280 nan 0.000 0.585 18 P HA -0.135 nan 4.420 nan 0.000 0.223 18 P C 1.120 178.432 177.300 0.019 0.000 1.151 18 P CA 1.271 64.314 63.100 -0.094 0.000 0.787 18 P CB 0.161 31.768 31.700 -0.156 0.000 0.788 19 S N -1.404 114.368 115.700 0.120 0.000 2.515 19 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 19 S C 0.915 175.633 174.600 0.196 0.000 0.987 19 S CA 0.043 58.371 58.200 0.214 0.000 0.936 19 S CB -1.053 62.347 63.200 0.334 0.000 0.766 19 S HN -0.080 nan 8.310 nan 0.000 0.528 20 L N 2.637 123.995 121.223 0.224 0.000 2.499 20 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 20 L C 0.388 177.343 176.870 0.141 0.000 1.195 20 L CA 0.315 55.277 54.840 0.204 0.000 0.882 20 L CB 0.109 42.331 42.059 0.271 0.000 1.133 20 L HN 0.299 nan 8.230 nan 0.000 0.483 21 K N 3.039 123.503 120.400 0.106 0.000 2.316 21 K HA 0.324 4.644 4.320 -0.000 0.000 0.289 21 K C -1.018 175.576 176.600 -0.009 0.000 1.070 21 K CA -0.410 55.908 56.287 0.052 0.000 0.928 21 K CB 0.548 33.074 32.500 0.044 0.000 1.039 21 K HN 0.381 nan 8.250 nan 0.000 0.480 22 V N 5.881 125.770 119.914 -0.042 0.000 2.385 22 V HA 0.086 4.206 4.120 -0.000 0.000 0.269 22 V C 0.550 176.513 176.094 -0.218 0.000 1.043 22 V CA -0.534 61.672 62.300 -0.157 0.000 0.906 22 V CB 1.095 32.886 31.823 -0.054 0.000 0.995 22 V HN 0.885 nan 8.190 nan 0.000 0.467 23 N N 3.144 121.626 118.700 -0.364 0.000 2.415 23 N HA 0.255 4.995 4.740 -0.000 0.000 0.174 23 N C 0.326 175.629 175.510 -0.345 0.000 1.048 23 N CA 0.638 53.448 53.050 -0.400 0.000 0.895 23 N CB 1.203 39.263 38.487 -0.711 0.000 1.036 23 N HN 0.728 nan 8.380 nan 0.000 0.449 24 A N 0.138 122.745 122.820 -0.357 0.000 2.488 24 A HA 0.343 4.663 4.320 -0.000 0.000 0.295 24 A C 0.547 177.993 177.584 -0.230 0.000 1.045 24 A CA -0.580 51.314 52.037 -0.238 0.000 0.703 24 A CB 1.870 20.758 19.000 -0.187 0.000 1.271 24 A HN -0.049 nan 8.150 nan 0.000 0.400 25 K N 0.703 121.035 120.400 -0.113 0.000 2.044 25 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 25 K C -0.133 176.435 176.600 -0.054 0.000 1.049 25 K CA 1.401 57.694 56.287 0.009 0.000 0.945 25 K CB 0.095 32.589 32.500 -0.010 0.000 0.724 25 K HN 0.740 nan 8.250 nan 0.000 0.440 26 E N 1.560 121.627 120.200 -0.223 0.000 2.409 26 E HA 0.228 4.577 4.350 -0.000 0.000 0.259 26 E C -2.551 173.822 176.600 -0.377 0.000 0.932 26 E CA -1.952 54.092 56.400 -0.592 0.000 0.809 26 E CB 1.914 31.105 29.700 -0.849 0.000 1.341 26 E HN 0.185 nan 8.360 nan 0.000 0.405 27 P HA 0.102 nan 4.420 nan 0.000 0.274 27 P C -0.588 176.711 177.300 -0.001 0.000 1.246 27 P CA -0.486 62.569 63.100 -0.075 0.000 0.795 27 P CB 0.583 32.407 31.700 0.207 0.000 1.006 28 F N 2.020 121.947 119.950 -0.038 0.000 2.471 28 F HA 0.198 4.725 4.527 -0.000 0.000 0.365 28 F C 0.354 176.182 175.800 0.048 0.000 1.095 28 F CA 0.293 58.288 58.000 -0.009 0.000 1.174 28 F CB -0.192 38.819 39.000 0.018 0.000 1.105 28 F HN 0.120 nan 8.300 nan 0.000 0.535 29 N N 5.093 123.481 118.700 -0.520 0.000 2.549 29 N HA 0.637 5.377 4.740 -0.000 0.000 0.281 29 N C -1.390 173.795 175.510 -0.541 0.000 1.084 29 N CA -0.327 52.542 53.050 -0.302 0.000 0.862 29 N CB 1.768 40.136 38.487 -0.197 0.000 1.333 29 N HN 0.631 nan 8.380 nan 0.000 0.523 30 A N 1.794 124.492 122.820 -0.202 0.000 2.609 30 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 30 A C -1.367 176.412 177.584 0.325 0.000 1.096 30 A CA -0.715 51.251 52.037 -0.118 0.000 0.684 30 A CB 1.913 20.705 19.000 -0.346 0.000 1.282 30 A HN 0.595 nan 8.150 nan 0.000 0.412 31 E N 0.725 121.082 120.200 0.263 0.000 2.366 31 E HA 0.658 5.007 4.350 -0.000 0.000 0.278 31 E C -3.121 173.598 176.600 0.198 0.000 0.923 31 E CA -2.053 54.533 56.400 0.310 0.000 0.761 31 E CB 2.722 32.637 29.700 0.359 0.000 1.231 31 E HN 0.366 nan 8.360 nan 0.000 0.443 32 P HA 0.169 nan 4.420 nan 0.000 0.272 32 P C -2.398 174.969 177.300 0.111 0.000 1.240 32 P CA -1.433 61.744 63.100 0.129 0.000 0.791 32 P CB -0.285 31.474 31.700 0.098 0.000 0.978 33 P HA 0.102 nan 4.420 nan 0.000 0.271 33 P C 1.170 178.517 177.300 0.078 0.000 1.220 33 P CA -0.007 63.144 63.100 0.085 0.000 0.768 33 P CB 0.516 32.262 31.700 0.078 0.000 0.848 34 R N 3.142 123.691 120.500 0.081 0.000 2.224 34 R HA -0.267 4.073 4.340 -0.000 0.000 0.255 34 R C 1.736 178.069 176.300 0.056 0.000 1.130 34 R CA 2.923 59.070 56.100 0.079 0.000 0.957 34 R CB -0.847 29.501 30.300 0.080 0.000 0.907 34 R HN 0.566 nan 8.270 nan 0.000 0.446 35 S N -0.718 115.010 115.700 0.046 0.000 2.447 35 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 35 S C 1.797 176.410 174.600 0.023 0.000 1.006 35 S CA 0.854 59.070 58.200 0.027 0.000 0.957 35 S CB 0.191 63.409 63.200 0.030 0.000 0.773 35 S HN 0.554 nan 8.310 nan 0.000 0.507 36 A N 0.980 123.821 122.820 0.035 0.000 2.169 36 A HA 0.443 4.763 4.320 -0.000 0.000 0.210 36 A C 1.811 179.417 177.584 0.037 0.000 1.168 36 A CA -0.167 51.888 52.037 0.029 0.000 0.813 36 A CB -0.410 18.608 19.000 0.029 0.000 0.861 36 A HN 0.423 nan 8.150 nan 0.000 0.481 37 L N -0.447 120.809 121.223 0.054 0.000 2.081 37 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 37 L C 1.644 178.575 176.870 0.102 0.000 1.080 37 L CA 1.692 56.588 54.840 0.094 0.000 0.754 37 L CB 0.026 42.155 42.059 0.116 0.000 0.893 37 L HN 0.261 nan 8.230 nan 0.000 0.433 38 V N -1.454 118.462 119.914 0.004 0.000 3.319 38 V HA 0.066 4.186 4.120 -0.000 0.000 0.317 38 V C 1.790 177.841 176.094 -0.071 0.000 1.411 38 V CA 0.426 62.661 62.300 -0.109 0.000 1.112 38 V CB 0.818 32.526 31.823 -0.192 0.000 1.031 38 V HN 0.318 nan 8.190 nan 0.000 0.448 39 S N 0.225 115.919 115.700 -0.011 0.000 2.436 39 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 39 S C 0.895 175.507 174.600 0.020 0.000 1.014 39 S CA 0.887 59.085 58.200 -0.004 0.000 0.950 39 S CB 0.107 63.311 63.200 0.006 0.000 0.784 39 S HN 0.689 nan 8.310 nan 0.000 0.504 40 S N -0.627 115.107 115.700 0.056 0.000 2.546 40 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 40 S C 0.130 174.854 174.600 0.206 0.000 1.121 40 S CA -0.794 57.469 58.200 0.105 0.000 0.887 40 S CB 0.897 64.145 63.200 0.080 0.000 1.094 40 S HN 0.155 nan 8.310 nan 0.000 0.474 41 Y N 4.076 124.447 120.300 0.118 0.000 2.200 41 Y HA 0.253 4.803 4.550 -0.000 0.000 0.290 41 Y C 0.485 176.599 175.900 0.356 0.000 1.137 41 Y CA 1.386 59.629 58.100 0.239 0.000 1.163 41 Y CB -0.178 38.373 38.460 0.150 0.000 0.988 41 Y HN 0.502 nan 8.280 nan 0.000 0.518 42 V N 2.449 122.392 119.914 0.049 0.000 2.364 42 V HA 0.161 4.281 4.120 -0.000 0.000 0.272 42 V C 0.052 176.134 176.094 -0.020 0.000 1.036 42 V CA -0.606 61.634 62.300 -0.100 0.000 0.880 42 V CB 0.842 32.620 31.823 -0.074 0.000 0.991 42 V HN 0.160 nan 8.190 nan 0.000 0.460 43 T N 9.007 123.529 114.554 -0.055 0.000 2.799 43 T HA 0.214 4.564 4.350 -0.000 0.000 0.296 43 T C -2.272 172.427 174.700 -0.003 0.000 0.947 43 T CA -0.649 61.446 62.100 -0.008 0.000 1.141 43 T CB 0.736 69.544 68.868 -0.101 0.000 0.891 43 T HN 0.477 nan 8.240 nan 0.000 0.533 44 P HA 0.131 nan 4.420 nan 0.000 0.271 44 P C 1.155 178.425 177.300 -0.049 0.000 1.216 44 P CA -0.309 62.758 63.100 -0.055 0.000 0.776 44 P CB 0.682 32.347 31.700 -0.059 0.000 0.881 45 V N 2.224 122.056 119.914 -0.137 0.000 2.317 45 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 45 V C 1.876 177.921 176.094 -0.082 0.000 1.065 45 V CA 2.245 64.412 62.300 -0.221 0.000 1.049 45 V CB -1.111 30.540 31.823 -0.286 0.000 0.651 45 V HN 0.532 nan 8.190 nan 0.000 0.450 46 D N -0.085 120.284 120.400 -0.052 0.000 2.149 46 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 46 D C 1.815 178.127 176.300 0.019 0.000 1.001 46 D CA 1.466 55.460 54.000 -0.010 0.000 0.849 46 D CB -0.154 40.564 40.800 -0.138 0.000 0.939 46 D HN 0.396 nan 8.370 nan 0.000 0.449 47 L N -0.983 120.237 121.223 -0.006 0.000 2.640 47 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 47 L C 0.390 177.339 176.870 0.132 0.000 1.123 47 L CA -0.510 54.352 54.840 0.035 0.000 0.900 47 L CB 0.203 42.246 42.059 -0.025 0.000 1.146 47 L HN -0.106 nan 8.230 nan 0.000 0.484 48 F N 1.581 121.532 119.950 0.000 0.000 2.495 48 F HA 0.144 4.671 4.527 -0.000 0.000 0.365 48 F C 0.680 176.576 175.800 0.161 0.000 1.090 48 F CA -1.239 56.777 58.000 0.026 0.000 1.235 48 F CB 0.228 39.127 39.000 -0.167 0.000 1.119 48 F HN 0.002 nan 8.300 nan 0.000 0.562 49 Y N 3.311 123.686 120.300 0.126 0.000 2.511 49 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 49 Y C -0.845 175.254 175.900 0.331 0.000 1.257 49 Y CA -0.914 57.297 58.100 0.184 0.000 1.469 49 Y CB 0.441 38.896 38.460 -0.009 0.000 1.353 49 Y HN 0.517 nan 8.280 nan 0.000 0.617 50 K N 3.515 124.019 120.400 0.173 0.000 2.413 50 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 50 K C -1.142 175.553 176.600 0.158 0.000 0.946 50 K CA -0.829 55.493 56.287 0.058 0.000 0.823 50 K CB 1.357 34.025 32.500 0.280 0.000 1.109 50 K HN 0.570 nan 8.250 nan 0.000 0.427 51 R N 3.411 123.905 120.500 -0.010 0.000 2.502 51 R HA 0.429 4.769 4.340 -0.000 0.000 0.298 51 R C -1.462 174.784 176.300 -0.089 0.000 1.018 51 R CA -0.399 55.750 56.100 0.083 0.000 0.899 51 R CB 0.815 31.171 30.300 0.092 0.000 1.181 51 R HN 0.804 nan 8.270 nan 0.000 0.444 52 N N 2.221 120.902 118.700 -0.031 0.000 2.235 52 N HA 0.273 5.013 4.740 -0.000 0.000 0.293 52 N C -0.063 175.428 175.510 -0.031 0.000 1.083 52 N CA -0.610 52.422 53.050 -0.029 0.000 0.801 52 N CB 1.676 40.264 38.487 0.168 0.000 1.559 52 N HN 0.529 nan 8.380 nan 0.000 0.472 53 H N -0.194 118.942 119.070 0.109 0.000 2.648 53 H HA 0.333 4.889 4.556 -0.000 0.000 0.265 53 H C 0.928 176.375 175.328 0.198 0.000 0.961 53 H CA 0.181 56.318 56.048 0.148 0.000 1.185 53 H CB 1.164 30.986 29.762 0.100 0.000 1.449 53 H HN 0.688 nan 8.280 nan 0.000 0.523 54 G N 0.313 109.291 108.800 0.296 0.000 2.663 54 G HA2 0.359 4.319 3.960 -0.000 0.000 0.299 54 G HA3 0.359 4.319 3.960 -0.000 0.000 0.299 54 G C -2.953 172.087 174.900 0.233 0.000 1.372 54 G CA -1.306 43.950 45.100 0.260 0.000 0.781 54 G HN -0.232 nan 8.290 nan 0.000 0.491 55 P HA 0.242 nan 4.420 nan 0.000 0.267 55 P C -0.042 177.133 177.300 -0.208 0.000 1.200 55 P CA -0.270 62.785 63.100 -0.075 0.000 0.772 55 P CB 0.572 31.984 31.700 -0.481 0.000 0.855 56 I N 4.294 124.743 120.570 -0.202 0.000 2.452 56 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 56 I C -1.948 173.845 176.117 -0.539 0.000 1.079 56 I CA -2.671 58.358 61.300 -0.451 0.000 1.387 56 I CB -0.331 37.578 38.000 -0.153 0.000 1.404 56 I HN 0.144 nan 8.210 nan 0.000 0.522 57 P HA 0.141 nan 4.420 nan 0.000 0.266 57 P C -0.341 176.769 177.300 -0.316 0.000 1.193 57 P CA 0.065 62.804 63.100 -0.600 0.000 0.770 57 P CB 0.748 31.969 31.700 -0.798 0.000 0.836 58 I N 2.714 123.180 120.570 -0.172 0.000 2.436 58 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 58 I C -1.111 174.993 176.117 -0.023 0.000 1.010 58 I CA -0.864 60.401 61.300 -0.060 0.000 1.098 58 I CB 1.562 39.532 38.000 -0.050 0.000 1.266 58 I HN -0.074 nan 8.210 nan 0.000 0.434 59 V N 8.153 128.087 119.914 0.034 0.000 2.364 59 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 59 V C 0.804 176.929 176.094 0.052 0.000 1.036 59 V CA -0.151 62.169 62.300 0.032 0.000 0.880 59 V CB 1.059 32.882 31.823 0.001 0.000 0.991 59 V HN 0.881 nan 8.190 nan 0.000 0.460 60 D N 3.185 123.613 120.400 0.047 0.000 2.240 60 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 60 D C 0.504 176.807 176.300 0.004 0.000 0.963 60 D CA 0.524 54.542 54.000 0.030 0.000 0.863 60 D CB 0.511 41.336 40.800 0.041 0.000 0.973 60 D HN 0.649 nan 8.370 nan 0.000 0.501 61 H N -0.212 118.892 119.070 0.055 0.000 3.021 61 H HA 0.167 4.723 4.556 -0.000 0.000 0.293 61 H C 0.501 175.879 175.328 0.084 0.000 1.244 61 H CA -0.597 55.490 56.048 0.066 0.000 1.596 61 H CB 1.309 31.109 29.762 0.063 0.000 1.720 61 H HN -0.093 nan 8.280 nan 0.000 0.537 62 L N 2.513 123.901 121.223 0.276 0.000 2.012 62 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 62 L C 0.297 177.313 176.870 0.243 0.000 1.073 62 L CA 1.820 56.772 54.840 0.186 0.000 0.748 62 L CB -0.178 41.970 42.059 0.149 0.000 0.891 62 L HN 0.633 nan 8.230 nan 0.000 0.431 63 Q N -0.698 119.263 119.800 0.268 0.000 2.327 63 Q HA 0.359 4.699 4.340 -0.000 0.000 0.254 63 Q C 1.119 177.228 176.000 0.180 0.000 0.952 63 Q CA 0.854 56.772 55.803 0.191 0.000 0.884 63 Q CB 0.876 29.661 28.738 0.079 0.000 1.224 63 Q HN 0.457 nan 8.270 nan 0.000 0.422 64 S N 0.260 116.156 115.700 0.326 0.000 1.895 64 S HA -0.266 4.204 4.470 -0.000 0.000 0.245 64 S C -0.115 174.641 174.600 0.260 0.000 1.057 64 S CA 0.598 59.020 58.200 0.370 0.000 1.369 64 S CB -1.860 61.396 63.200 0.093 0.000 1.690 64 S HN 0.725 nan 8.310 nan 0.000 0.555 65 Y N 4.178 124.547 120.300 0.115 0.000 2.497 65 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 65 Y C 0.182 175.965 175.900 -0.195 0.000 1.199 65 Y CA 0.775 58.853 58.100 -0.036 0.000 1.425 65 Y CB 0.943 39.371 38.460 -0.054 0.000 1.291 65 Y HN 0.914 nan 8.280 nan 0.000 0.562 66 S N 4.376 119.319 115.700 -1.262 0.000 2.570 66 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 66 S C -1.786 172.114 174.600 -1.166 0.000 1.149 66 S CA -0.972 56.456 58.200 -1.288 0.000 0.837 66 S CB 1.070 63.472 63.200 -1.330 0.000 1.124 66 S HN 0.645 nan 8.310 nan 0.000 0.465 67 V N 1.862 121.366 119.914 -0.685 0.000 2.439 67 V HA 0.538 4.657 4.120 -0.000 0.000 0.282 67 V C 0.155 176.102 176.094 -0.245 0.000 1.039 67 V CA -0.511 61.590 62.300 -0.332 0.000 0.913 67 V CB 1.152 32.907 31.823 -0.113 0.000 0.983 67 V HN 0.973 nan 8.190 nan 0.000 0.460 68 T N 6.232 120.681 114.554 -0.175 0.000 2.744 68 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 68 T C -0.215 174.446 174.700 -0.065 0.000 0.957 68 T CA -0.190 61.835 62.100 -0.126 0.000 1.002 68 T CB 0.711 69.515 68.868 -0.108 0.000 0.919 68 T HN 0.368 nan 8.240 nan 0.000 0.468 69 L N 4.768 125.961 121.223 -0.050 0.000 2.268 69 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 69 L C 0.872 177.726 176.870 -0.026 0.000 1.064 69 L CA 0.086 54.910 54.840 -0.026 0.000 0.824 69 L CB 0.229 42.281 42.059 -0.012 0.000 1.202 69 L HN 0.783 nan 8.230 nan 0.000 0.433 70 T N 0.061 114.599 114.554 -0.027 0.000 2.718 70 T HA 0.907 5.257 4.350 -0.000 0.000 0.267 70 T C 0.439 175.123 174.700 -0.026 0.000 0.957 70 T CA -0.293 61.791 62.100 -0.026 0.000 1.025 70 T CB 1.354 70.206 68.868 -0.027 0.000 1.355 70 T HN 0.792 nan 8.240 nan 0.000 0.572 71 G N 0.268 109.053 108.800 -0.025 0.000 2.553 71 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.242 71 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.242 71 G C -0.399 174.489 174.900 -0.021 0.000 1.277 71 G CA -0.467 44.618 45.100 -0.025 0.000 0.910 71 G HN 0.799 nan 8.290 nan 0.000 0.576 72 L N 0.359 121.569 121.223 -0.021 0.000 4.718 72 L HA 0.385 4.724 4.340 -0.000 0.000 0.248 72 L C 0.696 177.558 176.870 -0.012 0.000 1.569 72 L CA 0.734 55.565 54.840 -0.016 0.000 0.972 72 L CB -1.931 40.118 42.059 -0.016 0.000 1.444 72 L HN 0.502 nan 8.230 nan 0.000 0.429 73 I N -1.075 119.488 120.570 -0.011 0.000 2.647 73 I HA 0.199 4.369 4.170 -0.000 0.000 0.295 73 I C 1.120 177.233 176.117 -0.005 0.000 1.078 73 I CA -0.322 60.974 61.300 -0.008 0.000 1.048 73 I CB 2.016 40.010 38.000 -0.009 0.000 1.239 73 I HN 0.151 nan 8.210 nan 0.000 0.421 74 Q N 3.392 123.190 119.800 -0.002 0.000 2.014 74 Q HA -0.062 4.278 4.340 -0.000 0.000 0.207 74 Q C -0.262 175.737 176.000 -0.001 0.000 0.993 74 Q CA 2.110 57.913 55.803 -0.001 0.000 0.850 74 Q CB -0.058 28.681 28.738 0.002 0.000 0.916 74 Q HN 0.690 nan 8.270 nan 0.000 0.417 75 N N 0.355 119.055 118.700 0.001 0.000 2.776 75 N HA 0.280 5.020 4.740 -0.000 0.000 0.245 75 N C -2.750 172.760 175.510 -0.000 0.000 1.121 75 N CA -1.283 51.768 53.050 0.001 0.000 0.852 75 N CB 1.629 40.119 38.487 0.005 0.000 1.142 75 N HN -0.011 nan 8.380 nan 0.000 0.514 76 P HA -0.075 nan 4.420 nan 0.000 0.250 76 P C 0.028 177.323 177.300 -0.008 0.000 1.198 76 P CA 0.351 63.446 63.100 -0.009 0.000 1.118 76 P CB 0.153 31.846 31.700 -0.013 0.000 1.208 77 R N 3.017 123.514 120.500 -0.005 0.000 2.574 77 R HA 0.447 4.787 4.340 -0.000 0.000 0.266 77 R C 0.216 176.504 176.300 -0.020 0.000 1.157 77 R CA -0.484 55.616 56.100 0.000 0.000 1.187 77 R CB 0.713 31.019 30.300 0.010 0.000 1.179 77 R HN 0.225 nan 8.270 nan 0.000 0.600 78 K N 1.324 121.714 120.400 -0.017 0.000 2.601 78 K HA 0.307 4.627 4.320 -0.000 0.000 0.249 78 K C -1.553 175.000 176.600 -0.080 0.000 0.966 78 K CA -0.362 55.872 56.287 -0.089 0.000 0.827 78 K CB 0.953 33.392 32.500 -0.101 0.000 1.178 78 K HN 0.368 nan 8.250 nan 0.000 0.437 79 L N 5.713 126.844 121.223 -0.154 0.000 2.280 79 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 79 L C -0.630 176.135 176.870 -0.175 0.000 1.023 79 L CA -0.896 53.906 54.840 -0.065 0.000 0.819 79 L CB 0.518 42.565 42.059 -0.021 0.000 1.212 79 L HN 0.570 nan 8.230 nan 0.000 0.420 80 F N 2.478 122.402 119.950 -0.042 0.000 2.378 80 F HA 0.175 4.702 4.527 -0.000 0.000 0.319 80 F C 1.427 177.244 175.800 0.029 0.000 1.155 80 F CA -0.355 57.630 58.000 -0.024 0.000 1.157 80 F CB 0.679 39.669 39.000 -0.016 0.000 1.252 80 F HN 0.349 nan 8.300 nan 0.000 0.550 81 I N 1.401 122.137 120.570 0.277 0.000 2.361 81 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 81 I C 2.270 178.416 176.117 0.048 0.000 1.133 81 I CA 1.467 62.869 61.300 0.170 0.000 1.413 81 I CB -0.609 37.494 38.000 0.173 0.000 1.073 81 I HN 0.664 nan 8.210 nan 0.000 0.424 82 K N 0.698 121.147 120.400 0.082 0.000 2.044 82 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 82 K C 1.606 178.218 176.600 0.020 0.000 1.049 82 K CA 2.042 58.344 56.287 0.025 0.000 0.927 82 K CB -0.055 32.463 32.500 0.031 0.000 0.713 82 K HN 0.347 nan 8.250 nan 0.000 0.443 83 D N 0.703 121.147 120.400 0.072 0.000 2.144 83 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 83 D C 1.995 178.331 176.300 0.059 0.000 0.984 83 D CA 0.902 54.944 54.000 0.071 0.000 0.834 83 D CB -0.052 40.814 40.800 0.109 0.000 0.955 83 D HN 0.232 nan 8.370 nan 0.000 0.465 84 I N 0.991 121.595 120.570 0.058 0.000 2.252 84 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 84 I C 2.304 178.454 176.117 0.055 0.000 1.102 84 I CA 0.939 62.288 61.300 0.083 0.000 1.385 84 I CB -0.690 37.377 38.000 0.111 0.000 1.064 84 I HN -0.057 nan 8.210 nan 0.000 0.414 85 R N 0.720 121.137 120.500 -0.138 0.000 2.237 85 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 85 R C 2.256 178.542 176.300 -0.024 0.000 1.080 85 R CA 1.329 57.287 56.100 -0.237 0.000 0.995 85 R CB -0.152 29.914 30.300 -0.391 0.000 0.875 85 R HN 0.462 nan 8.270 nan 0.000 0.462 86 S N -0.377 115.328 115.700 0.008 0.000 2.501 86 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 86 S C 0.819 175.453 174.600 0.056 0.000 0.997 86 S CA -0.142 58.075 58.200 0.029 0.000 0.919 86 S CB 0.103 63.316 63.200 0.022 0.000 0.778 86 S HN -0.039 nan 8.310 nan 0.000 0.523 87 L N 2.655 123.929 121.223 0.085 0.000 2.472 87 L HA 0.450 4.790 4.340 -0.000 0.000 0.260 87 L C -2.318 174.619 176.870 0.111 0.000 1.209 87 L CA -2.044 52.858 54.840 0.104 0.000 0.817 87 L CB -0.613 41.525 42.059 0.132 0.000 1.106 87 L HN 0.060 nan 8.230 nan 0.000 0.479 88 P HA 0.071 nan 4.420 nan 0.000 0.266 88 P C -0.810 176.519 177.300 0.049 0.000 1.215 88 P CA -0.129 62.990 63.100 0.031 0.000 0.763 88 P CB 0.206 31.926 31.700 0.032 0.000 0.806 89 K N 3.719 124.108 120.400 -0.018 0.000 2.322 89 K HA 0.209 4.529 4.320 -0.000 0.000 0.283 89 K C -1.041 175.445 176.600 -0.190 0.000 1.042 89 K CA -0.079 56.218 56.287 0.016 0.000 0.958 89 K CB 0.134 32.684 32.500 0.083 0.000 0.984 89 K HN 0.331 nan 8.250 nan 0.000 0.473 90 Y N 2.225 122.534 120.300 0.015 0.000 2.485 90 Y HA 0.289 4.839 4.550 -0.000 0.000 0.345 90 Y C -0.506 175.390 175.900 -0.007 0.000 0.998 90 Y CA -0.857 57.251 58.100 0.014 0.000 1.059 90 Y CB 2.219 40.691 38.460 0.020 0.000 1.234 90 Y HN 0.621 nan 8.280 nan 0.000 0.461 91 N N 1.185 119.996 118.700 0.184 0.000 2.479 91 N HA 0.584 5.324 4.740 -0.000 0.000 0.261 91 N C -1.790 173.815 175.510 0.160 0.000 0.979 91 N CA -0.466 52.654 53.050 0.117 0.000 0.930 91 N CB 1.724 40.249 38.487 0.063 0.000 1.172 91 N HN 0.176 nan 8.380 nan 0.000 0.499 92 V N 1.663 121.679 119.914 0.170 0.000 2.448 92 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 92 V C 0.085 176.330 176.094 0.252 0.000 1.025 92 V CA -0.670 61.761 62.300 0.218 0.000 0.859 92 V CB 1.804 33.727 31.823 0.166 0.000 0.988 92 V HN 0.579 nan 8.190 nan 0.000 0.431 93 T N 4.528 119.237 114.554 0.258 0.000 2.743 93 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 93 T C 0.006 174.896 174.700 0.318 0.000 0.945 93 T CA -0.076 62.153 62.100 0.214 0.000 1.030 93 T CB 1.045 70.033 68.868 0.201 0.000 0.912 93 T HN 1.052 nan 8.240 nan 0.000 0.483 94 A N 2.994 125.995 122.820 0.301 0.000 2.513 94 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 94 A C -0.115 177.632 177.584 0.271 0.000 1.052 94 A CA -0.858 51.377 52.037 0.331 0.000 0.714 94 A CB 1.269 20.410 19.000 0.234 0.000 1.279 94 A HN 0.593 nan 8.150 nan 0.000 0.397 95 T N 2.930 117.559 114.554 0.125 0.000 2.817 95 T HA 0.496 4.846 4.350 -0.000 0.000 0.293 95 T C -0.088 174.644 174.700 0.054 0.000 0.964 95 T CA 0.114 62.192 62.100 -0.037 0.000 1.085 95 T CB 0.097 68.869 68.868 -0.159 0.000 0.921 95 T HN 0.426 nan 8.240 nan 0.000 0.502 96 L N 3.999 125.271 121.223 0.081 0.000 2.264 96 L HA 0.463 4.802 4.340 -0.000 0.000 0.289 96 L C 0.299 177.119 176.870 -0.084 0.000 1.044 96 L CA -0.477 54.400 54.840 0.061 0.000 0.807 96 L CB 1.179 43.394 42.059 0.259 0.000 1.192 96 L HN 0.548 nan 8.230 nan 0.000 0.425 97 Q N 3.094 122.726 119.800 -0.280 0.000 2.340 97 Q HA 0.281 4.621 4.340 -0.000 0.000 0.268 97 Q C -1.177 174.537 176.000 -0.477 0.000 1.031 97 Q CA -0.636 54.874 55.803 -0.488 0.000 0.804 97 Q CB 2.434 30.779 28.738 -0.655 0.000 1.286 97 Q HN 0.739 nan 8.270 nan 0.000 0.448 98 C N 3.206 122.180 119.300 -0.543 0.000 2.585 98 C HA 0.524 4.984 4.460 -0.000 0.000 0.406 98 C C 1.732 176.491 174.990 -0.385 0.000 1.312 98 C CA 0.314 59.062 59.018 -0.449 0.000 1.924 98 C CB -0.293 27.072 27.740 -0.624 0.000 2.578 98 C HN 1.010 nan 8.230 nan 0.000 0.580 99 A N 4.286 126.981 122.820 -0.208 0.000 2.024 99 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 99 A C 2.107 179.666 177.584 -0.041 0.000 1.164 99 A CA 1.948 53.943 52.037 -0.070 0.000 0.643 99 A CB -0.826 18.260 19.000 0.143 0.000 0.806 99 A HN 1.307 nan 8.150 nan 0.000 0.451 100 G N -0.404 108.341 108.800 -0.091 0.000 2.650 100 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 100 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 100 G C 0.686 175.442 174.900 -0.240 0.000 1.136 100 G CA 0.291 45.329 45.100 -0.103 0.000 0.789 100 G HN 0.543 nan 8.290 nan 0.000 0.536 101 N N 0.837 119.298 118.700 -0.398 0.000 2.219 101 N HA -0.083 4.657 4.740 -0.000 0.000 0.263 101 N C 1.047 176.524 175.510 -0.055 0.000 1.269 101 N CA 0.414 53.299 53.050 -0.275 0.000 0.831 101 N CB -0.043 38.259 38.487 -0.310 0.000 1.059 101 N HN 0.345 nan 8.380 nan 0.000 0.475 102 R N 0.136 120.658 120.500 0.037 0.000 3.878 102 R HA -0.277 4.063 4.340 -0.000 0.000 0.330 102 R C 1.203 177.566 176.300 0.104 0.000 1.186 102 R CA 1.068 57.211 56.100 0.072 0.000 0.885 102 R CB -1.426 28.893 30.300 0.031 0.000 1.377 102 R HN 0.710 nan 8.270 nan 0.000 0.523 103 R N 0.670 121.264 120.500 0.156 0.000 2.081 103 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 103 R C 1.481 177.864 176.300 0.139 0.000 1.131 103 R CA 2.071 58.260 56.100 0.148 0.000 0.960 103 R CB -0.136 30.304 30.300 0.234 0.000 0.856 103 R HN 0.226 nan 8.270 nan 0.000 0.436 104 T N 0.587 115.232 114.554 0.151 0.000 2.720 104 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 104 T C 1.726 176.501 174.700 0.125 0.000 1.037 104 T CA 1.512 63.684 62.100 0.121 0.000 1.144 104 T CB -0.272 68.657 68.868 0.102 0.000 0.864 104 T HN 0.499 nan 8.240 nan 0.000 0.444 105 A N 0.877 123.773 122.820 0.126 0.000 2.015 105 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 105 A C 2.223 179.898 177.584 0.152 0.000 1.163 105 A CA 1.416 53.534 52.037 0.135 0.000 0.646 105 A CB -0.622 18.461 19.000 0.139 0.000 0.806 105 A HN 0.555 nan 8.150 nan 0.000 0.448 106 M N -1.149 118.540 119.600 0.149 0.000 2.319 106 M HA -0.065 4.414 4.480 -0.000 0.000 0.265 106 M C 2.178 178.658 176.300 0.301 0.000 1.068 106 M CA 1.712 57.127 55.300 0.192 0.000 1.118 106 M CB -0.014 32.620 32.600 0.056 0.000 1.395 106 M HN 0.392 nan 8.290 nan 0.000 0.435 107 S N 0.392 116.229 115.700 0.227 0.000 2.377 107 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 107 S C 1.762 176.492 174.600 0.217 0.000 1.030 107 S CA 1.088 59.440 58.200 0.252 0.000 0.970 107 S CB -0.084 63.220 63.200 0.174 0.000 0.830 107 S HN 0.483 nan 8.310 nan 0.000 0.473 108 K N 0.384 120.882 120.400 0.163 0.000 2.173 108 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 108 K C 1.822 178.492 176.600 0.116 0.000 1.046 108 K CA 1.596 57.956 56.287 0.122 0.000 0.929 108 K CB -0.215 32.348 32.500 0.106 0.000 0.720 108 K HN 0.276 nan 8.250 nan 0.000 0.453 109 V N -0.295 119.709 119.914 0.151 0.000 2.446 109 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 109 V C 0.791 176.909 176.094 0.040 0.000 1.039 109 V CA 0.796 63.155 62.300 0.099 0.000 1.045 109 V CB -0.158 31.738 31.823 0.122 0.000 0.681 109 V HN 0.205 nan 8.190 nan 0.000 0.459 110 R N 0.239 120.820 120.500 0.135 0.000 2.522 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.273 110 R C -0.785 175.729 176.300 0.357 0.000 1.133 110 R CA -0.521 55.593 56.100 0.023 0.000 0.969 110 R CB 1.279 31.242 30.300 -0.562 0.000 1.235 110 R HN 0.328 nan 8.270 nan 0.000 0.433 111 N N 2.002 120.856 118.700 0.257 0.000 2.454 111 N HA 0.111 4.851 4.740 -0.000 0.000 0.260 111 N C -0.780 174.987 175.510 0.428 0.000 1.218 111 N CA -0.015 53.208 53.050 0.289 0.000 0.904 111 N CB 1.038 39.633 38.487 0.180 0.000 1.065 111 N HN 0.301 nan 8.380 nan 0.000 0.462 112 V N 3.103 123.215 119.914 0.329 0.000 2.555 112 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 112 V C -0.312 175.915 176.094 0.222 0.000 1.038 112 V CA -1.023 61.444 62.300 0.279 0.000 0.887 112 V CB 1.296 33.185 31.823 0.110 0.000 0.991 112 V HN 0.677 nan 8.190 nan 0.000 0.434 113 R N 4.675 125.332 120.500 0.262 0.000 2.421 113 R HA 0.645 4.985 4.340 -0.000 0.000 0.305 113 R C 0.468 176.884 176.300 0.194 0.000 1.039 113 R CA 0.602 56.820 56.100 0.196 0.000 1.003 113 R CB 0.529 30.931 30.300 0.171 0.000 0.959 113 R HN 1.387 nan 8.270 nan 0.000 0.427 114 G N 0.803 109.688 108.800 0.141 0.000 2.352 114 G HA2 0.029 3.989 3.960 -0.000 0.000 0.302 114 G HA3 0.029 3.989 3.960 -0.000 0.000 0.302 114 G C -1.130 173.822 174.900 0.088 0.000 1.370 114 G CA -1.157 44.032 45.100 0.147 0.000 0.918 114 G HN 0.341 nan 8.290 nan 0.000 0.610 115 V N 0.713 120.674 119.914 0.078 0.000 2.673 115 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 115 V C 1.613 177.599 176.094 -0.180 0.000 1.046 115 V CA 0.788 63.033 62.300 -0.092 0.000 1.126 115 V CB 0.975 32.730 31.823 -0.114 0.000 0.934 115 V HN 1.380 nan 8.190 nan 0.000 0.487 116 G N 3.666 112.297 108.800 -0.282 0.000 2.432 116 G HA2 0.414 4.374 3.960 -0.000 0.000 0.257 116 G HA3 0.414 4.374 3.960 -0.000 0.000 0.257 116 G C -1.251 173.370 174.900 -0.465 0.000 1.238 116 G CA -0.316 44.654 45.100 -0.215 0.000 0.838 116 G HN 0.695 nan 8.290 nan 0.000 0.547 117 W N 0.858 122.169 121.300 0.017 0.000 3.022 117 W HA 0.402 5.061 4.660 -0.000 0.000 0.335 117 W C -0.007 176.514 176.519 0.004 0.000 1.133 117 W CA -0.667 56.677 57.345 -0.001 0.000 1.219 117 W CB 2.133 31.580 29.460 -0.021 0.000 1.409 117 W HN 0.656 nan 8.180 nan 0.000 0.507 118 D N 0.061 120.613 120.400 0.253 0.000 2.279 118 D HA 0.170 4.810 4.640 -0.000 0.000 0.285 118 D C 0.745 177.126 176.300 0.135 0.000 1.167 118 D CA 0.146 54.241 54.000 0.158 0.000 1.064 118 D CB 0.549 41.422 40.800 0.121 0.000 1.108 118 D HN 0.094 nan 8.370 nan 0.000 0.428 119 V N -0.290 119.684 119.914 0.100 0.000 3.528 119 V HA 0.202 4.322 4.120 -0.000 0.000 0.294 119 V C 0.745 176.927 176.094 0.146 0.000 1.404 119 V CA 0.389 62.737 62.300 0.079 0.000 1.065 119 V CB 0.615 32.439 31.823 0.002 0.000 0.904 119 V HN 0.324 nan 8.190 nan 0.000 0.435 120 S N 0.971 116.720 115.700 0.082 0.000 2.601 120 S HA 0.356 4.826 4.470 -0.000 0.000 0.244 120 S C 1.073 175.557 174.600 -0.193 0.000 1.001 120 S CA 0.370 58.574 58.200 0.006 0.000 0.984 120 S CB 0.649 63.896 63.200 0.079 0.000 0.842 120 S HN 0.450 nan 8.310 nan 0.000 0.474 121 A N 1.975 124.566 122.820 -0.381 0.000 3.074 121 A HA 0.610 4.930 4.320 -0.000 0.000 0.251 121 A C 0.070 176.791 177.584 -1.439 0.000 1.695 121 A CA 0.003 51.416 52.037 -1.040 0.000 1.343 121 A CB -0.693 17.582 19.000 -1.209 0.000 1.078 121 A HN 0.581 nan 8.150 nan 0.000 0.644 122 I N -1.029 118.809 120.570 -1.221 0.000 2.800 122 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 122 I C -0.499 175.206 176.117 -0.687 0.000 1.538 122 I CA -0.233 60.551 61.300 -0.860 0.000 1.010 122 I CB 2.113 39.706 38.000 -0.680 0.000 1.381 122 I HN 0.398 nan 8.210 nan 0.000 0.462 123 G N 3.581 111.900 108.800 -0.802 0.000 2.703 123 G HA2 0.394 4.354 3.960 -0.000 0.000 0.294 123 G HA3 0.394 4.354 3.960 -0.000 0.000 0.294 123 G C -2.437 171.873 174.900 -0.983 0.000 1.451 123 G CA -0.657 43.699 45.100 -1.241 0.000 0.869 123 G HN 0.616 nan 8.290 nan 0.000 0.516 124 N N -0.310 117.804 118.700 -0.977 0.000 2.354 124 N HA 0.808 5.548 4.740 -0.000 0.000 0.287 124 N C -0.253 175.079 175.510 -0.297 0.000 1.016 124 N CA 0.069 52.691 53.050 -0.713 0.000 0.871 124 N CB 1.934 39.645 38.487 -1.293 0.000 1.299 124 N HN 0.967 nan 8.380 nan 0.000 0.482 125 A N 1.823 124.492 122.820 -0.252 0.000 2.594 125 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 125 A C -1.422 175.772 177.584 -0.650 0.000 1.105 125 A CA -0.593 51.111 52.037 -0.555 0.000 0.694 125 A CB 1.206 19.559 19.000 -1.078 0.000 1.291 125 A HN 0.373 nan 8.150 nan 0.000 0.410 126 V N 0.854 120.389 119.914 -0.631 0.000 2.364 126 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 126 V C -1.088 174.676 176.094 -0.550 0.000 1.036 126 V CA -0.003 62.063 62.300 -0.389 0.000 0.880 126 V CB 0.187 31.896 31.823 -0.191 0.000 0.991 126 V HN 0.733 nan 8.190 nan 0.000 0.460 127 W N 2.813 124.042 121.300 -0.118 0.000 2.391 127 W HA 0.675 5.334 4.660 -0.000 0.000 0.311 127 W C 0.645 177.066 176.519 -0.164 0.000 1.087 127 W CA -0.598 56.647 57.345 -0.168 0.000 1.209 127 W CB 1.595 30.945 29.460 -0.184 0.000 1.273 127 W HN 0.671 nan 8.180 nan 0.000 0.482 128 G N 1.436 110.222 108.800 -0.023 0.000 2.370 128 G HA2 0.670 4.630 3.960 -0.000 0.000 0.317 128 G HA3 0.670 4.630 3.960 -0.000 0.000 0.317 128 G C -0.340 174.264 174.900 -0.493 0.000 1.162 128 G CA -0.128 44.864 45.100 -0.180 0.000 0.922 128 G HN 0.799 nan 8.290 nan 0.000 0.454 129 G N 0.061 108.609 108.800 -0.420 0.000 2.450 129 G HA2 0.696 4.656 3.960 -0.000 0.000 0.273 129 G HA3 0.696 4.656 3.960 -0.000 0.000 0.273 129 G C -0.990 173.867 174.900 -0.073 0.000 1.221 129 G CA 0.167 44.885 45.100 -0.637 0.000 0.900 129 G HN 1.353 nan 8.290 nan 0.000 0.483 130 A N -0.072 122.794 122.820 0.077 0.000 2.310 130 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 130 A C 0.182 177.823 177.584 0.095 0.000 1.147 130 A CA -0.337 51.807 52.037 0.179 0.000 0.818 130 A CB 0.559 19.686 19.000 0.212 0.000 1.096 130 A HN 0.505 nan 8.150 nan 0.000 0.495 131 K N 1.822 122.285 120.400 0.105 0.000 2.368 131 K HA 0.108 4.428 4.320 -0.000 0.000 0.282 131 K C 0.904 177.507 176.600 0.004 0.000 1.035 131 K CA -0.292 55.977 56.287 -0.031 0.000 0.973 131 K CB 0.798 33.199 32.500 -0.165 0.000 0.957 131 K HN 0.726 nan 8.250 nan 0.000 0.474 132 L N 3.076 124.285 121.223 -0.022 0.000 2.131 132 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 132 L C 2.002 178.883 176.870 0.018 0.000 1.092 132 L CA 1.625 56.475 54.840 0.016 0.000 0.759 132 L CB -0.387 41.687 42.059 0.025 0.000 0.903 132 L HN 0.881 nan 8.230 nan 0.000 0.435 133 A N -0.154 122.662 122.820 -0.007 0.000 1.908 133 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 133 A C 1.802 179.397 177.584 0.020 0.000 1.181 133 A CA 2.049 54.086 52.037 -0.000 0.000 0.627 133 A CB -0.577 18.411 19.000 -0.019 0.000 0.818 133 A HN 0.452 nan 8.150 nan 0.000 0.445 134 D N -0.317 120.102 120.400 0.032 0.000 2.097 134 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 134 D C 2.037 178.371 176.300 0.056 0.000 0.989 134 D CA 1.495 55.531 54.000 0.059 0.000 0.827 134 D CB -0.521 40.340 40.800 0.102 0.000 0.966 134 D HN 0.196 nan 8.370 nan 0.000 0.456 135 V N 0.790 120.739 119.914 0.058 0.000 2.469 135 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 135 V C 2.480 178.599 176.094 0.042 0.000 1.064 135 V CA 1.149 63.483 62.300 0.055 0.000 1.066 135 V CB -0.349 31.511 31.823 0.062 0.000 0.667 135 V HN 0.221 nan 8.190 nan 0.000 0.461 136 L N -0.596 120.648 121.223 0.035 0.000 2.209 136 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 136 L C 2.517 179.400 176.870 0.021 0.000 1.094 136 L CA 1.191 56.046 54.840 0.024 0.000 0.790 136 L CB -0.424 41.646 42.059 0.018 0.000 0.932 136 L HN 0.362 nan 8.230 nan 0.000 0.447 137 E N 0.790 121.004 120.200 0.025 0.000 2.070 137 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 137 E C 2.171 178.787 176.600 0.026 0.000 1.004 137 E CA 1.407 57.822 56.400 0.025 0.000 0.805 137 E CB -0.089 29.630 29.700 0.030 0.000 0.744 137 E HN 0.252 nan 8.360 nan 0.000 0.451 138 L N 0.025 121.267 121.223 0.031 0.000 2.263 138 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 138 L C 1.373 178.257 176.870 0.024 0.000 1.111 138 L CA 1.209 56.068 54.840 0.031 0.000 0.773 138 L CB 0.243 42.324 42.059 0.038 0.000 0.906 138 L HN 0.082 nan 8.230 nan 0.000 0.439 139 V N -1.002 118.924 119.914 0.020 0.000 3.176 139 V HA 0.500 4.620 4.120 -0.000 0.000 0.332 139 V C 1.246 177.346 176.094 0.011 0.000 1.414 139 V CA 0.409 62.717 62.300 0.014 0.000 1.133 139 V CB -0.161 31.669 31.823 0.011 0.000 1.088 139 V HN 0.494 nan 8.190 nan 0.000 0.473 140 G N 1.125 109.933 108.800 0.012 0.000 2.159 140 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 140 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 140 G C -0.057 174.848 174.900 0.009 0.000 0.986 140 G CA -0.167 44.939 45.100 0.010 0.000 0.651 140 G HN 0.465 nan 8.290 nan 0.000 0.523 141 I N 2.981 123.557 120.570 0.010 0.000 2.354 141 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 141 I C -1.868 174.255 176.117 0.010 0.000 1.007 141 I CA -2.396 58.908 61.300 0.008 0.000 1.167 141 I CB 1.894 39.897 38.000 0.005 0.000 1.320 141 I HN -0.090 nan 8.210 nan 0.000 0.458 142 P HA 0.190 nan 4.420 nan 0.000 0.276 142 P C -0.841 176.465 177.300 0.010 0.000 1.252 142 P CA -0.608 62.498 63.100 0.012 0.000 0.802 142 P CB 0.708 32.415 31.700 0.011 0.000 1.035 143 K N 0.860 121.267 120.400 0.012 0.000 2.380 143 K HA 0.138 4.458 4.320 -0.000 0.000 0.267 143 K C 0.648 177.253 176.600 0.007 0.000 0.990 143 K CA -0.265 56.027 56.287 0.009 0.000 0.946 143 K CB -0.295 32.212 32.500 0.012 0.000 0.937 143 K HN 0.387 nan 8.250 nan 0.000 0.491 144 L N 0.055 121.280 121.223 0.004 0.000 4.232 144 L HA -0.249 4.091 4.340 -0.000 0.000 0.415 144 L C -0.348 176.524 176.870 0.003 0.000 1.168 144 L CA 0.329 55.171 54.840 0.004 0.000 0.966 144 L CB -1.994 40.069 42.059 0.006 0.000 2.052 144 L HN 0.746 nan 8.230 nan 0.000 0.887 145 T N -0.841 113.714 114.554 0.002 0.000 2.832 145 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 145 T C 1.140 175.839 174.700 -0.002 0.000 0.968 145 T CA 0.263 62.364 62.100 0.002 0.000 1.107 145 T CB 1.863 70.733 68.868 0.003 0.000 0.916 145 T HN 0.350 nan 8.240 nan 0.000 0.517 146 A N 3.157 125.978 122.820 0.001 0.000 1.973 146 A HA 0.412 4.732 4.320 -0.000 0.000 0.210 146 A C 1.010 178.600 177.584 0.011 0.000 1.200 146 A CA 0.127 52.165 52.037 0.001 0.000 0.707 146 A CB 0.171 19.173 19.000 0.003 0.000 0.862 146 A HN 0.796 nan 8.150 nan 0.000 0.461 147 S N -1.456 114.252 115.700 0.013 0.000 2.570 147 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 147 S C -0.494 174.113 174.600 0.011 0.000 1.149 147 S CA -0.067 58.144 58.200 0.018 0.000 0.837 147 S CB 1.322 64.535 63.200 0.021 0.000 1.124 147 S HN 0.723 nan 8.310 nan 0.000 0.465 148 T N -1.404 113.157 114.554 0.010 0.000 2.940 148 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 148 T C 1.007 175.710 174.700 0.004 0.000 1.045 148 T CA -0.505 61.599 62.100 0.006 0.000 1.018 148 T CB 0.899 69.770 68.868 0.004 0.000 1.151 148 T HN 0.643 nan 8.240 nan 0.000 0.529 149 N N 1.052 119.754 118.700 0.003 0.000 2.137 149 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 149 N C 1.453 176.963 175.510 -0.000 0.000 1.017 149 N CA 1.321 54.372 53.050 0.001 0.000 0.859 149 N CB -0.959 37.529 38.487 0.001 0.000 1.002 149 N HN 0.633 nan 8.380 nan 0.000 0.428 150 L N -1.292 119.930 121.223 -0.001 0.000 2.622 150 L HA 0.225 4.565 4.340 -0.000 0.000 0.233 150 L C 1.398 178.265 176.870 -0.006 0.000 1.156 150 L CA 0.601 55.439 54.840 -0.004 0.000 0.866 150 L CB -0.549 41.508 42.059 -0.004 0.000 0.980 150 L HN 0.557 nan 8.230 nan 0.000 0.448 151 G N -0.617 108.181 108.800 -0.003 0.000 2.157 151 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 151 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 151 G C 0.349 175.247 174.900 -0.003 0.000 0.982 151 G CA -0.149 44.947 45.100 -0.005 0.000 0.650 151 G HN 0.496 nan 8.290 nan 0.000 0.527 152 A N -0.102 122.720 122.820 0.003 0.000 2.450 152 A HA 0.748 5.068 4.320 -0.000 0.000 0.255 152 A C 1.204 178.813 177.584 0.042 0.000 1.096 152 A CA 0.816 52.861 52.037 0.013 0.000 0.778 152 A CB 0.251 19.255 19.000 0.007 0.000 1.031 152 A HN 0.499 nan 8.150 nan 0.000 0.494 153 R N 0.213 120.770 120.500 0.095 0.000 2.612 153 R HA 0.136 4.476 4.340 -0.000 0.000 0.260 153 R C -0.722 175.837 176.300 0.432 0.000 0.943 153 R CA 0.054 56.287 56.100 0.223 0.000 1.036 153 R CB 0.506 30.948 30.300 0.236 0.000 1.520 153 R HN 0.876 nan 8.270 nan 0.000 0.563 154 H N -0.923 118.115 119.070 -0.053 0.000 2.961 154 H HA 0.452 5.008 4.556 -0.000 0.000 0.371 154 H C -1.183 174.072 175.328 -0.121 0.000 1.190 154 H CA -0.768 55.233 56.048 -0.077 0.000 1.138 154 H CB 2.246 31.965 29.762 -0.071 0.000 1.816 154 H HN -0.259 nan 8.280 nan 0.000 0.551 155 V N 1.338 121.198 119.914 -0.091 0.000 2.443 155 V HA 0.252 4.372 4.120 -0.000 0.000 0.293 155 V C -0.116 175.665 176.094 -0.521 0.000 1.021 155 V CA -0.781 61.356 62.300 -0.272 0.000 0.848 155 V CB 1.585 33.232 31.823 -0.293 0.000 0.998 155 V HN 0.727 nan 8.190 nan 0.000 0.424 156 E N 4.098 124.026 120.200 -0.452 0.000 2.156 156 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 156 E C -1.694 174.639 176.600 -0.445 0.000 0.965 156 E CA -0.577 55.594 56.400 -0.381 0.000 0.789 156 E CB 1.079 30.694 29.700 -0.142 0.000 1.098 156 E HN 0.497 nan 8.360 nan 0.000 0.397 157 F N 3.345 123.309 119.950 0.023 0.000 2.427 157 F HA 0.362 4.889 4.527 -0.000 0.000 0.346 157 F C -0.229 175.604 175.800 0.055 0.000 1.120 157 F CA -0.790 57.226 58.000 0.028 0.000 1.033 157 F CB 1.581 40.592 39.000 0.018 0.000 1.126 157 F HN 0.113 nan 8.300 nan 0.000 0.462 158 V N 2.367 122.419 119.914 0.229 0.000 2.495 158 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 158 V C -0.038 176.174 176.094 0.196 0.000 1.031 158 V CA -0.648 61.757 62.300 0.174 0.000 0.871 158 V CB 1.741 33.625 31.823 0.102 0.000 0.988 158 V HN 0.845 nan 8.190 nan 0.000 0.432 159 S N 2.526 118.365 115.700 0.232 0.000 2.694 159 S HA 0.472 4.942 4.470 -0.000 0.000 0.278 159 S C 0.573 175.297 174.600 0.206 0.000 1.152 159 S CA -0.186 58.173 58.200 0.266 0.000 1.010 159 S CB 1.846 65.270 63.200 0.372 0.000 1.104 159 S HN 0.528 nan 8.310 nan 0.000 0.547 160 V N 1.540 121.583 119.914 0.214 0.000 3.578 160 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 160 V C 0.086 176.217 176.094 0.061 0.000 1.376 160 V CA 0.404 62.778 62.300 0.123 0.000 1.083 160 V CB -0.276 31.621 31.823 0.123 0.000 0.911 160 V HN 0.926 nan 8.190 nan 0.000 0.433 161 D N 0.946 121.403 120.400 0.094 0.000 2.414 161 D HA 0.167 4.806 4.640 -0.000 0.000 0.251 161 D C -0.058 176.272 176.300 0.049 0.000 1.252 161 D CA -0.352 53.650 54.000 0.003 0.000 0.999 161 D CB 0.590 41.401 40.800 0.018 0.000 1.093 161 D HN 0.246 nan 8.370 nan 0.000 0.515 162 R N -0.639 119.870 120.500 0.015 0.000 2.483 162 R HA 0.504 4.844 4.340 -0.000 0.000 0.303 162 R C -1.183 175.155 176.300 0.063 0.000 0.987 162 R CA -0.716 55.401 56.100 0.027 0.000 0.881 162 R CB 1.533 31.815 30.300 -0.031 0.000 1.177 162 R HN 0.415 nan 8.270 nan 0.000 0.451 163 C N 3.195 122.561 119.300 0.110 0.000 2.379 163 C HA 0.242 4.702 4.460 -0.000 0.000 0.323 163 C C 1.748 176.769 174.990 0.052 0.000 1.262 163 C CA -1.009 58.097 59.018 0.147 0.000 1.581 163 C CB 1.488 29.402 27.740 0.290 0.000 2.221 163 C HN 0.921 nan 8.230 nan 0.000 0.497 164 K N 1.808 122.234 120.400 0.043 0.000 2.089 164 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 164 K C 0.913 177.427 176.600 -0.144 0.000 1.048 164 K CA 2.249 58.522 56.287 -0.023 0.000 0.926 164 K CB -0.087 32.421 32.500 0.013 0.000 0.714 164 K HN 0.724 nan 8.250 nan 0.000 0.448 165 E N 0.951 120.992 120.200 -0.265 0.000 2.153 165 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 165 E C 1.300 177.471 176.600 -0.715 0.000 0.988 165 E CA 1.097 57.058 56.400 -0.732 0.000 0.811 165 E CB 0.068 28.969 29.700 -1.331 0.000 0.746 165 E HN 0.357 nan 8.360 nan 0.000 0.466 166 E N 0.405 120.385 120.200 -0.365 0.000 2.437 166 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 166 E C -0.308 176.239 176.600 -0.088 0.000 1.029 166 E CA -0.224 56.067 56.400 -0.182 0.000 0.948 166 E CB 0.074 29.745 29.700 -0.049 0.000 1.082 166 E HN 0.102 nan 8.360 nan 0.000 0.456 167 N N 0.523 119.164 118.700 -0.098 0.000 2.740 167 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 167 N C 0.708 176.199 175.510 -0.032 0.000 1.062 167 N CA 1.399 54.415 53.050 -0.058 0.000 0.704 167 N CB -1.344 37.115 38.487 -0.047 0.000 0.968 167 N HN 0.469 nan 8.380 nan 0.000 0.547 168 G N -3.213 105.573 108.800 -0.023 0.000 2.194 168 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.236 168 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.236 168 G C 0.661 175.564 174.900 0.006 0.000 0.987 168 G CA 0.560 45.654 45.100 -0.011 0.000 0.635 168 G HN 1.033 nan 8.290 nan 0.000 0.520 169 G N 0.408 109.216 108.800 0.014 0.000 2.621 169 G HA2 0.632 4.592 3.960 -0.000 0.000 0.271 169 G HA3 0.632 4.592 3.960 -0.000 0.000 0.271 169 G C -1.979 172.972 174.900 0.085 0.000 1.236 169 G CA -0.386 44.737 45.100 0.038 0.000 0.958 169 G HN 0.300 nan 8.290 nan 0.000 0.512 170 P HA 0.161 nan 4.420 nan 0.000 0.281 170 P C -1.001 176.444 177.300 0.242 0.000 1.249 170 P CA -0.584 62.621 63.100 0.174 0.000 0.810 170 P CB 0.812 32.601 31.700 0.150 0.000 1.008 171 Y N 2.743 123.173 120.300 0.216 0.000 2.610 171 Y HA 0.081 4.631 4.550 -0.000 0.000 0.332 171 Y C 0.475 176.504 175.900 0.215 0.000 1.201 171 Y CA 1.132 59.371 58.100 0.232 0.000 1.465 171 Y CB 0.414 38.962 38.460 0.147 0.000 1.283 171 Y HN 0.239 nan 8.280 nan 0.000 0.563 172 K N 4.234 124.524 120.400 -0.183 0.000 2.508 172 K HA 0.863 5.183 4.320 -0.000 0.000 0.260 172 K C -1.547 174.997 176.600 -0.094 0.000 0.949 172 K CA -1.096 55.185 56.287 -0.010 0.000 0.834 172 K CB 2.203 34.723 32.500 0.033 0.000 1.365 172 K HN 0.625 nan 8.250 nan 0.000 0.437 173 A N 0.617 123.506 122.820 0.114 0.000 2.593 173 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 173 A C -1.291 176.372 177.584 0.132 0.000 1.126 173 A CA -0.625 51.495 52.037 0.138 0.000 0.695 173 A CB 1.788 20.921 19.000 0.222 0.000 1.290 173 A HN 0.694 nan 8.150 nan 0.000 0.414 174 S N -0.332 115.421 115.700 0.089 0.000 2.588 174 S HA 0.855 5.325 4.470 -0.000 0.000 0.275 174 S C -0.589 174.026 174.600 0.026 0.000 1.130 174 S CA -0.154 58.044 58.200 -0.003 0.000 0.855 174 S CB 1.273 64.459 63.200 -0.022 0.000 1.116 174 S HN 1.982 nan 8.310 nan 0.000 0.472 175 I N -0.707 119.833 120.570 -0.050 0.000 3.042 175 I HA 0.720 4.890 4.170 -0.000 0.000 0.310 175 I C -0.019 175.971 176.117 -0.211 0.000 1.117 175 I CA -0.923 60.337 61.300 -0.067 0.000 1.003 175 I CB 1.915 39.924 38.000 0.015 0.000 1.228 175 I HN 0.842 nan 8.210 nan 0.000 0.443 176 T N 0.952 115.336 114.554 -0.284 0.000 2.900 176 T HA 0.181 4.531 4.350 -0.000 0.000 0.307 176 T C 1.124 175.702 174.700 -0.203 0.000 1.065 176 T CA -0.479 61.375 62.100 -0.411 0.000 1.105 176 T CB 1.147 69.822 68.868 -0.322 0.000 0.979 176 T HN 0.704 nan 8.240 nan 0.000 0.544 177 L N 1.731 122.858 121.223 -0.158 0.000 2.042 177 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 177 L C 2.972 179.811 176.870 -0.051 0.000 1.076 177 L CA 1.793 56.593 54.840 -0.066 0.000 0.749 177 L CB -0.948 41.099 42.059 -0.021 0.000 0.893 177 L HN 0.915 nan 8.230 nan 0.000 0.432 178 S N -0.590 115.077 115.700 -0.056 0.000 2.380 178 S HA -0.367 4.103 4.470 -0.000 0.000 0.229 178 S C 1.788 176.367 174.600 -0.034 0.000 1.050 178 S CA 2.165 60.343 58.200 -0.037 0.000 1.100 178 S CB -0.317 62.860 63.200 -0.039 0.000 0.984 178 S HN 0.498 nan 8.310 nan 0.000 0.434 179 Q N 0.318 120.089 119.800 -0.048 0.000 2.170 179 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 179 Q C 2.078 178.060 176.000 -0.031 0.000 0.976 179 Q CA 1.267 57.048 55.803 -0.036 0.000 0.858 179 Q CB -0.296 28.415 28.738 -0.044 0.000 0.907 179 Q HN 0.568 nan 8.270 nan 0.000 0.433 180 A N -0.690 122.113 122.820 -0.028 0.000 2.067 180 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 180 A C 1.942 179.520 177.584 -0.009 0.000 1.158 180 A CA 1.663 53.697 52.037 -0.005 0.000 0.661 180 A CB -0.217 18.780 19.000 -0.004 0.000 0.801 180 A HN 0.382 nan 8.150 nan 0.000 0.452 181 T N -1.112 113.433 114.554 -0.015 0.000 3.003 181 T HA 0.110 4.460 4.350 -0.000 0.000 0.261 181 T C 0.287 174.981 174.700 -0.009 0.000 1.003 181 T CA -0.203 61.891 62.100 -0.009 0.000 0.917 181 T CB -0.318 68.545 68.868 -0.008 0.000 1.084 181 T HN 0.412 nan 8.240 nan 0.000 0.522 182 N N 2.761 121.454 118.700 -0.012 0.000 2.437 182 N HA 0.217 4.957 4.740 -0.000 0.000 0.243 182 N C -1.794 173.707 175.510 -0.014 0.000 1.041 182 N CA -2.200 50.847 53.050 -0.005 0.000 0.940 182 N CB 1.836 40.326 38.487 0.005 0.000 1.133 182 N HN 0.064 nan 8.380 nan 0.000 0.506 183 P HA -0.044 nan 4.420 nan 0.000 0.229 183 P C 0.543 177.821 177.300 -0.037 0.000 1.160 183 P CA 0.872 63.935 63.100 -0.061 0.000 0.777 183 P CB 0.559 32.219 31.700 -0.068 0.000 0.814 184 E N -0.050 120.161 120.200 0.018 0.000 2.274 184 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 184 E C 1.871 178.591 176.600 0.199 0.000 0.996 184 E CA 0.524 56.973 56.400 0.082 0.000 0.840 184 E CB -0.194 29.547 29.700 0.068 0.000 0.772 184 E HN 0.181 nan 8.360 nan 0.000 0.491 185 A N 1.014 123.912 122.820 0.130 0.000 2.206 185 A HA -0.110 4.210 4.320 -0.000 0.000 0.211 185 A C 0.380 177.893 177.584 -0.118 0.000 1.158 185 A CA 0.595 52.698 52.037 0.110 0.000 0.761 185 A CB 0.111 19.117 19.000 0.011 0.000 0.801 185 A HN 0.184 nan 8.150 nan 0.000 0.473 186 D N -1.272 119.079 120.400 -0.082 0.000 2.911 186 D HA -0.129 4.511 4.640 -0.000 0.000 0.227 186 D C -0.181 175.940 176.300 -0.298 0.000 1.164 186 D CA 0.979 54.868 54.000 -0.185 0.000 0.782 186 D CB -2.000 38.719 40.800 -0.136 0.000 1.094 186 D HN 0.247 nan 8.370 nan 0.000 0.425 187 V N 1.036 120.800 119.914 -0.249 0.000 2.585 187 V HA 0.120 4.240 4.120 -0.000 0.000 0.296 187 V C 0.946 176.912 176.094 -0.214 0.000 1.035 187 V CA 0.271 62.422 62.300 -0.249 0.000 1.084 187 V CB 1.362 33.090 31.823 -0.158 0.000 0.953 187 V HN 0.158 nan 8.190 nan 0.000 0.483 188 L N 5.721 126.787 121.223 -0.261 0.000 2.386 188 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 188 L C -0.627 176.109 176.870 -0.222 0.000 0.993 188 L CA -0.725 53.988 54.840 -0.211 0.000 0.819 188 L CB 2.107 44.031 42.059 -0.225 0.000 1.294 188 L HN 0.513 nan 8.230 nan 0.000 0.414 189 L N 4.246 125.395 121.223 -0.123 0.000 2.302 189 L HA 0.391 4.731 4.340 -0.000 0.000 0.285 189 L C 0.344 177.168 176.870 -0.075 0.000 1.090 189 L CA -0.271 54.516 54.840 -0.089 0.000 0.866 189 L CB 1.078 43.147 42.059 0.016 0.000 1.244 189 L HN 0.605 nan 8.230 nan 0.000 0.435 190 A N 3.166 125.897 122.820 -0.147 0.000 2.289 190 A HA 0.444 4.764 4.320 -0.000 0.000 0.298 190 A C -0.013 177.548 177.584 -0.038 0.000 1.208 190 A CA -0.431 51.512 52.037 -0.157 0.000 0.845 190 A CB 0.266 19.200 19.000 -0.109 0.000 1.125 190 A HN 0.733 nan 8.150 nan 0.000 0.517 191 Y N -0.094 120.238 120.300 0.052 0.000 2.445 191 Y HA 0.512 5.062 4.550 -0.000 0.000 0.247 191 Y C 0.169 176.118 175.900 0.083 0.000 1.129 191 Y CA -0.472 57.666 58.100 0.064 0.000 1.251 191 Y CB 0.079 38.577 38.460 0.063 0.000 1.176 191 Y HN 0.549 nan 8.280 nan 0.000 0.522 192 E N 1.732 121.914 120.200 -0.030 0.000 2.293 192 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 192 E C -1.595 174.968 176.600 -0.061 0.000 0.879 192 E CA -0.993 55.400 56.400 -0.012 0.000 0.756 192 E CB 2.696 32.369 29.700 -0.046 0.000 1.208 192 E HN 0.234 nan 8.360 nan 0.000 0.428 193 M N 3.192 122.700 119.600 -0.154 0.000 2.224 193 M HA 0.319 4.799 4.480 -0.000 0.000 0.281 193 M C -1.390 174.682 176.300 -0.380 0.000 1.025 193 M CA -0.344 54.713 55.300 -0.405 0.000 0.954 193 M CB 1.110 33.413 32.600 -0.495 0.000 1.639 193 M HN 0.469 nan 8.290 nan 0.000 0.461 194 N N 3.550 121.995 118.700 -0.424 0.000 2.725 194 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 194 N C 0.678 176.083 175.510 -0.174 0.000 1.031 194 N CA 1.774 54.650 53.050 -0.290 0.000 0.720 194 N CB -1.531 36.780 38.487 -0.294 0.000 0.930 194 N HN 1.220 nan 8.380 nan 0.000 0.543 195 G N -1.651 107.065 108.800 -0.140 0.000 2.284 195 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.261 195 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.261 195 G C -0.048 174.818 174.900 -0.057 0.000 0.997 195 G CA 0.905 45.959 45.100 -0.078 0.000 0.621 195 G HN 0.572 nan 8.290 nan 0.000 0.534 196 E N 0.641 120.793 120.200 -0.080 0.000 2.250 196 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 196 E C 0.018 176.597 176.600 -0.036 0.000 1.033 196 E CA -0.510 55.855 56.400 -0.059 0.000 0.888 196 E CB 0.634 30.283 29.700 -0.084 0.000 1.151 196 E HN 0.064 nan 8.360 nan 0.000 0.412 197 T N 1.562 116.110 114.554 -0.009 0.000 2.933 197 T HA -0.020 4.330 4.350 -0.000 0.000 0.306 197 T C 0.358 175.052 174.700 -0.010 0.000 1.045 197 T CA -0.125 61.994 62.100 0.031 0.000 1.143 197 T CB -0.055 68.811 68.868 -0.003 0.000 1.003 197 T HN 0.201 nan 8.240 nan 0.000 0.540 198 L N 5.185 126.463 121.223 0.090 0.000 2.540 198 L HA 0.107 4.447 4.340 -0.000 0.000 0.276 198 L C 0.941 177.838 176.870 0.046 0.000 1.212 198 L CA 0.282 55.179 54.840 0.094 0.000 0.893 198 L CB -0.058 42.117 42.059 0.194 0.000 1.138 198 L HN 0.783 nan 8.230 nan 0.000 0.491 199 N N 3.520 122.226 118.700 0.010 0.000 2.347 199 N HA 0.155 4.895 4.740 -0.000 0.000 0.253 199 N C 0.704 176.319 175.510 0.175 0.000 1.274 199 N CA -0.674 52.376 53.050 0.000 0.000 0.941 199 N CB 0.682 39.163 38.487 -0.010 0.000 1.200 199 N HN 0.595 nan 8.380 nan 0.000 0.514 200 R N -0.204 120.397 120.500 0.168 0.000 2.062 200 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 200 R C 1.220 177.777 176.300 0.427 0.000 1.136 200 R CA 1.545 57.846 56.100 0.335 0.000 0.948 200 R CB -0.439 29.979 30.300 0.196 0.000 0.845 200 R HN 0.669 nan 8.270 nan 0.000 0.430 201 D N 0.018 120.569 120.400 0.252 0.000 2.203 201 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 201 D C 1.144 177.342 176.300 -0.169 0.000 0.997 201 D CA 1.577 55.656 54.000 0.131 0.000 0.863 201 D CB -0.073 40.752 40.800 0.043 0.000 0.928 201 D HN 0.399 nan 8.370 nan 0.000 0.458 202 H N -2.138 116.926 119.070 -0.009 0.000 2.549 202 H HA 0.403 4.959 4.556 -0.000 0.000 0.279 202 H C 1.217 176.337 175.328 -0.347 0.000 1.018 202 H CA 0.572 56.499 56.048 -0.201 0.000 1.175 202 H CB 1.042 30.690 29.762 -0.191 0.000 1.485 202 H HN 0.160 nan 8.280 nan 0.000 0.543 203 G N 0.191 108.783 108.800 -0.347 0.000 2.148 203 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.157 203 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.157 203 G C -0.124 174.677 174.900 -0.165 0.000 1.012 203 G CA -0.549 44.059 45.100 -0.820 0.000 0.677 203 G HN 0.276 nan 8.290 nan 0.000 0.506 204 F N 2.292 122.282 119.950 0.066 0.000 2.612 204 F HA 0.440 4.967 4.527 -0.000 0.000 0.389 204 F C -0.907 174.941 175.800 0.080 0.000 1.055 204 F CA -0.897 57.145 58.000 0.070 0.000 1.232 204 F CB 1.182 40.235 39.000 0.089 0.000 1.044 204 F HN -0.010 nan 8.300 nan 0.000 0.560 205 P HA 0.169 nan 4.420 nan 0.000 0.257 205 P C -0.952 176.226 177.300 -0.204 0.000 1.241 205 P CA 0.348 63.017 63.100 -0.719 0.000 0.816 205 P CB 0.638 31.665 31.700 -1.123 0.000 1.150 206 L N 0.245 121.371 121.223 -0.162 0.000 2.588 206 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 206 L C -0.843 175.970 176.870 -0.095 0.000 0.935 206 L CA -0.879 53.944 54.840 -0.028 0.000 0.891 206 L CB 1.762 43.883 42.059 0.102 0.000 1.318 206 L HN -0.146 nan 8.230 nan 0.000 0.409 207 R N 3.565 123.971 120.500 -0.157 0.000 2.837 207 R HA 0.915 5.255 4.340 -0.000 0.000 0.271 207 R C -1.586 174.514 176.300 -0.333 0.000 0.993 207 R CA -0.921 55.003 56.100 -0.293 0.000 0.931 207 R CB 1.730 31.779 30.300 -0.417 0.000 1.206 207 R HN 0.273 nan 8.270 nan 0.000 0.474 208 V N 1.529 121.171 119.914 -0.453 0.000 2.649 208 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 208 V C -0.106 175.619 176.094 -0.614 0.000 1.055 208 V CA -0.739 61.208 62.300 -0.588 0.000 1.023 208 V CB 1.325 32.570 31.823 -0.962 0.000 0.992 208 V HN 0.518 nan 8.190 nan 0.000 0.480 209 V N 4.531 124.075 119.914 -0.616 0.000 2.444 209 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 209 V C -0.271 175.486 176.094 -0.561 0.000 1.022 209 V CA -0.460 61.413 62.300 -0.712 0.000 0.850 209 V CB 1.953 33.179 31.823 -0.995 0.000 0.992 209 V HN 0.665 nan 8.190 nan 0.000 0.426 210 V N 7.508 127.134 119.914 -0.481 0.000 2.275 210 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 210 V C -2.342 173.517 176.094 -0.393 0.000 1.028 210 V CA -1.881 60.189 62.300 -0.383 0.000 0.810 210 V CB 1.146 32.821 31.823 -0.247 0.000 1.043 210 V HN 0.708 nan 8.190 nan 0.000 0.453 211 P HA 0.264 nan 4.420 nan 0.000 0.269 211 P C 1.094 178.129 177.300 -0.442 0.000 1.209 211 P CA 0.901 63.593 63.100 -0.680 0.000 0.776 211 P CB 0.818 31.521 31.700 -1.661 0.000 0.876 212 G N 0.422 109.242 108.800 0.035 0.000 2.155 212 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.257 212 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.257 212 G C 0.028 175.022 174.900 0.156 0.000 0.983 212 G CA 0.103 45.334 45.100 0.219 0.000 0.676 212 G HN 0.534 nan 8.290 nan 0.000 0.528 213 V N 1.541 121.577 119.914 0.203 0.000 2.960 213 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 213 V C 1.104 177.341 176.094 0.239 0.000 1.087 213 V CA -0.747 61.679 62.300 0.210 0.000 0.982 213 V CB 1.927 33.770 31.823 0.032 0.000 1.039 213 V HN 0.624 nan 8.190 nan 0.000 0.437 214 I N 0.690 121.368 120.570 0.181 0.000 2.892 214 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 214 I C 1.634 177.662 176.117 -0.148 0.000 1.205 214 I CA 0.566 61.822 61.300 -0.074 0.000 1.409 214 I CB 0.089 38.042 38.000 -0.078 0.000 1.367 214 I HN 0.681 nan 8.210 nan 0.000 0.597 215 G N 3.455 112.122 108.800 -0.221 0.000 2.505 215 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 215 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 215 G C 1.570 176.328 174.900 -0.236 0.000 1.145 215 G CA 1.106 46.091 45.100 -0.193 0.000 0.761 215 G HN 1.009 nan 8.290 nan 0.000 0.571 216 A N 0.286 122.922 122.820 -0.306 0.000 2.042 216 A HA -0.127 4.193 4.320 -0.000 0.000 0.222 216 A C 2.390 179.912 177.584 -0.104 0.000 1.167 216 A CA 1.900 53.735 52.037 -0.337 0.000 0.649 216 A CB -0.253 18.279 19.000 -0.780 0.000 0.809 216 A HN 0.275 nan 8.150 nan 0.000 0.457 217 R N 0.188 120.628 120.500 -0.100 0.000 2.276 217 R HA 0.130 4.470 4.340 -0.000 0.000 0.196 217 R C 0.340 176.585 176.300 -0.092 0.000 0.961 217 R CA 0.297 56.389 56.100 -0.012 0.000 1.024 217 R CB -0.948 29.351 30.300 -0.001 0.000 0.940 217 R HN 0.361 nan 8.270 nan 0.000 0.480 218 S N 1.725 117.293 115.700 -0.220 0.000 3.919 218 S HA 0.147 4.617 4.470 -0.000 0.000 0.245 218 S C 0.140 174.514 174.600 -0.377 0.000 1.344 218 S CA -0.297 57.684 58.200 -0.364 0.000 0.896 218 S CB 0.090 63.027 63.200 -0.439 0.000 1.557 218 S HN -0.111 nan 8.310 nan 0.000 0.468 219 V N 3.978 123.717 119.914 -0.292 0.000 2.529 219 V HA 0.062 4.182 4.120 -0.000 0.000 0.292 219 V C 0.678 176.572 176.094 -0.333 0.000 1.028 219 V CA 0.107 62.298 62.300 -0.181 0.000 1.074 219 V CB 0.114 31.979 31.823 0.070 0.000 0.958 219 V HN 0.562 nan 8.190 nan 0.000 0.481 220 K N 4.314 124.438 120.400 -0.460 0.000 2.098 220 K HA 0.337 4.657 4.320 -0.000 0.000 0.261 220 K C -0.464 175.901 176.600 -0.391 0.000 0.987 220 K CA -0.511 55.302 56.287 -0.790 0.000 0.916 220 K CB 0.740 32.228 32.500 -1.686 0.000 1.039 220 K HN 0.717 nan 8.250 nan 0.000 0.455 221 W N 1.710 122.983 121.300 -0.045 0.000 5.822 221 W HA -0.212 4.448 4.660 -0.000 0.000 0.422 221 W C -0.909 175.646 176.519 0.060 0.000 1.673 221 W CA -0.577 56.760 57.345 -0.013 0.000 0.989 221 W CB -1.829 27.625 29.460 -0.011 0.000 2.899 221 W HN 0.330 nan 8.180 nan 0.000 1.375 222 L N 1.441 122.793 121.223 0.215 0.000 2.499 222 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 222 L C 1.459 178.464 176.870 0.225 0.000 1.195 222 L CA 1.039 55.998 54.840 0.198 0.000 0.882 222 L CB 0.231 42.376 42.059 0.143 0.000 1.133 222 L HN 0.188 nan 8.230 nan 0.000 0.483 223 D N 0.235 120.727 120.400 0.153 0.000 2.431 223 D HA 0.093 4.733 4.640 -0.000 0.000 0.235 223 D C -0.236 176.066 176.300 0.005 0.000 0.980 223 D CA 0.696 54.736 54.000 0.067 0.000 0.912 223 D CB 0.695 41.540 40.800 0.075 0.000 1.056 223 D HN 0.566 nan 8.370 nan 0.000 0.494 224 S N -0.742 114.989 115.700 0.051 0.000 2.537 224 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 224 S C -0.914 173.726 174.600 0.066 0.000 1.142 224 S CA -0.917 57.297 58.200 0.024 0.000 0.870 224 S CB 1.475 64.675 63.200 -0.000 0.000 1.112 224 S HN 0.110 nan 8.310 nan 0.000 0.466 225 I N 2.373 122.967 120.570 0.041 0.000 2.382 225 I HA 0.382 4.551 4.170 -0.000 0.000 0.285 225 I C -0.546 175.548 176.117 -0.038 0.000 1.007 225 I CA -0.416 60.903 61.300 0.031 0.000 1.142 225 I CB 1.283 39.335 38.000 0.088 0.000 1.289 225 I HN 0.617 nan 8.210 nan 0.000 0.453 226 N N 6.491 125.138 118.700 -0.088 0.000 2.621 226 N HA 0.250 4.990 4.740 -0.000 0.000 0.237 226 N C -0.881 174.571 175.510 -0.097 0.000 0.997 226 N CA -0.286 52.719 53.050 -0.075 0.000 0.918 226 N CB 1.867 40.314 38.487 -0.066 0.000 1.122 226 N HN 0.200 nan 8.380 nan 0.000 0.510 227 V N 5.701 125.573 119.914 -0.069 0.000 2.439 227 V HA 0.293 4.413 4.120 -0.000 0.000 0.271 227 V C 0.821 176.891 176.094 -0.040 0.000 1.040 227 V CA -0.097 62.169 62.300 -0.057 0.000 1.002 227 V CB -0.067 31.733 31.823 -0.037 0.000 1.000 227 V HN 0.462 nan 8.190 nan 0.000 0.477 228 I N 2.152 122.702 120.570 -0.032 0.000 3.191 228 I HA 0.820 4.990 4.170 -0.000 0.000 0.313 228 I C 0.771 176.861 176.117 -0.045 0.000 1.193 228 I CA -0.993 60.283 61.300 -0.040 0.000 0.968 228 I CB 2.141 40.108 38.000 -0.054 0.000 1.262 228 I HN 0.412 nan 8.210 nan 0.000 0.456 229 A N 0.811 123.586 122.820 -0.076 0.000 1.975 229 A HA 0.256 4.576 4.320 -0.000 0.000 0.215 229 A C 0.875 178.332 177.584 -0.212 0.000 1.170 229 A CA 0.970 52.950 52.037 -0.094 0.000 0.656 229 A CB -0.186 18.772 19.000 -0.070 0.000 0.821 229 A HN 0.764 nan 8.150 nan 0.000 0.449 230 E N -0.167 119.860 120.200 -0.289 0.000 2.359 230 E HA 0.272 4.622 4.350 -0.000 0.000 0.266 230 E C -0.703 175.576 176.600 -0.535 0.000 0.920 230 E CA -0.671 55.458 56.400 -0.451 0.000 0.788 230 E CB 1.338 30.901 29.700 -0.228 0.000 1.279 230 E HN 0.581 nan 8.360 nan 0.000 0.438 231 E N 0.282 120.167 120.200 -0.525 0.000 2.436 231 E HA 0.021 4.371 4.350 -0.000 0.000 0.262 231 E C -0.109 176.468 176.600 -0.038 0.000 1.063 231 E CA -0.115 56.236 56.400 -0.081 0.000 0.944 231 E CB 0.649 30.424 29.700 0.125 0.000 0.950 231 E HN 0.259 nan 8.360 nan 0.000 0.444 232 S N 1.719 117.434 115.700 0.025 0.000 2.552 232 S HA -0.059 4.411 4.470 -0.000 0.000 0.289 232 S C 0.565 175.162 174.600 -0.004 0.000 1.304 232 S CA -0.301 57.898 58.200 -0.000 0.000 1.063 232 S CB 0.726 63.932 63.200 0.009 0.000 0.848 232 S HN 0.568 nan 8.310 nan 0.000 0.499 233 Q N 3.251 123.040 119.800 -0.017 0.000 2.246 233 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 233 Q C 1.012 176.996 176.000 -0.026 0.000 0.883 233 Q CA 0.108 55.895 55.803 -0.026 0.000 0.952 233 Q CB -0.047 28.674 28.738 -0.029 0.000 1.078 233 Q HN 0.828 nan 8.270 nan 0.000 0.493 234 G N 0.224 109.020 108.800 -0.007 0.000 2.559 234 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.235 234 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.235 234 G C 0.396 175.285 174.900 -0.019 0.000 1.266 234 G CA -0.444 44.663 45.100 0.012 0.000 0.847 234 G HN 0.293 nan 8.290 nan 0.000 0.583 235 F N 1.346 121.156 119.950 -0.233 0.000 2.095 235 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 235 F C 2.034 177.552 175.800 -0.469 0.000 1.104 235 F CA 1.622 59.348 58.000 -0.457 0.000 1.232 235 F CB -0.075 38.473 39.000 -0.754 0.000 0.987 235 F HN 0.390 nan 8.300 nan 0.000 0.475 236 F N -0.788 119.238 119.950 0.127 0.000 2.780 236 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 236 F C 1.965 177.827 175.800 0.103 0.000 1.146 236 F CA 0.116 58.198 58.000 0.136 0.000 1.428 236 F CB -0.318 38.751 39.000 0.115 0.000 1.115 236 F HN 0.004 nan 8.300 nan 0.000 0.583 237 M N -0.926 118.758 119.600 0.141 0.000 2.486 237 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 237 M C 1.621 177.939 176.300 0.030 0.000 1.125 237 M CA 1.026 56.387 55.300 0.100 0.000 1.144 237 M CB -0.372 32.269 32.600 0.068 0.000 1.353 237 M HN 0.098 nan 8.290 nan 0.000 0.466 238 Q N -0.050 119.694 119.800 -0.093 0.000 2.402 238 Q HA 0.126 4.466 4.340 -0.000 0.000 0.231 238 Q C 0.777 176.599 176.000 -0.297 0.000 0.888 238 Q CA 0.726 56.453 55.803 -0.126 0.000 0.938 238 Q CB 0.673 29.327 28.738 -0.140 0.000 1.086 238 Q HN 0.264 nan 8.270 nan 0.000 0.543 239 K N 0.501 120.444 120.400 -0.762 0.000 2.676 239 K HA 0.316 4.636 4.320 -0.000 0.000 0.205 239 K C -0.632 174.959 176.600 -1.682 0.000 1.084 239 K CA 0.025 55.299 56.287 -1.689 0.000 1.057 239 K CB 1.488 32.804 32.500 -1.973 0.000 0.791 239 K HN -0.013 nan 8.250 nan 0.000 0.484 240 D N -0.782 119.239 120.400 -0.632 0.000 2.692 240 D HA 0.191 4.830 4.640 -0.000 0.000 0.290 240 D C -0.824 175.606 176.300 0.216 0.000 1.281 240 D CA -0.348 53.571 54.000 -0.136 0.000 0.804 240 D CB 0.676 41.432 40.800 -0.072 0.000 1.331 240 D HN 0.023 nan 8.370 nan 0.000 0.432 241 Y N -0.750 119.726 120.300 0.293 0.000 3.234 241 Y HA -0.249 4.301 4.550 -0.000 0.000 0.207 241 Y C 0.099 176.084 175.900 0.142 0.000 1.316 241 Y CA 0.783 59.009 58.100 0.211 0.000 1.309 241 Y CB -1.390 37.197 38.460 0.213 0.000 1.408 241 Y HN 0.091 nan 8.280 nan 0.000 0.544 242 K N -0.003 120.526 120.400 0.215 0.000 2.375 242 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 242 K C -0.425 176.053 176.600 -0.203 0.000 0.942 242 K CA -1.414 54.856 56.287 -0.029 0.000 0.806 242 K CB 1.629 34.058 32.500 -0.118 0.000 1.227 242 K HN 0.052 nan 8.250 nan 0.000 0.430 243 M N 3.686 123.110 119.600 -0.294 0.000 2.152 243 M HA 0.361 4.841 4.480 -0.000 0.000 0.354 243 M C -1.753 174.335 176.300 -0.353 0.000 1.173 243 M CA -0.293 54.872 55.300 -0.225 0.000 1.110 243 M CB -0.098 32.444 32.600 -0.096 0.000 1.366 243 M HN 0.358 nan 8.290 nan 0.000 0.415 244 F N 5.799 125.677 119.950 -0.119 0.000 2.377 244 F HA 0.648 5.175 4.527 -0.000 0.000 0.328 244 F C -1.682 174.064 175.800 -0.089 0.000 1.094 244 F CA -1.874 56.040 58.000 -0.142 0.000 1.093 244 F CB 0.277 39.127 39.000 -0.249 0.000 1.214 244 F HN 0.455 nan 8.300 nan 0.000 0.518 245 P HA 0.063 nan 4.420 nan 0.000 0.270 245 P C -2.287 175.097 177.300 0.141 0.000 1.223 245 P CA -1.250 61.908 63.100 0.097 0.000 0.785 245 P CB 0.330 32.069 31.700 0.065 0.000 0.923 246 P HA -0.140 nan 4.420 nan 0.000 0.221 246 P C 1.476 178.869 177.300 0.156 0.000 1.145 246 P CA 1.402 64.676 63.100 0.290 0.000 0.795 246 P CB -0.472 31.363 31.700 0.224 0.000 0.775 247 S N -1.798 113.943 115.700 0.069 0.000 2.481 247 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 247 S C 0.935 175.522 174.600 -0.022 0.000 0.996 247 S CA 0.134 58.340 58.200 0.009 0.000 0.942 247 S CB -1.144 62.054 63.200 -0.003 0.000 0.768 247 S HN -0.079 nan 8.310 nan 0.000 0.520 248 V N 3.950 123.847 119.914 -0.028 0.000 2.530 248 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 248 V C 0.083 176.059 176.094 -0.196 0.000 1.048 248 V CA -0.498 61.698 62.300 -0.173 0.000 0.997 248 V CB 0.494 32.147 31.823 -0.284 0.000 0.987 248 V HN 0.780 nan 8.190 nan 0.000 0.477 249 N N 2.042 120.582 118.700 -0.266 0.000 3.102 249 N HA 0.364 5.104 4.740 -0.000 0.000 0.299 249 N C -0.132 175.164 175.510 -0.357 0.000 1.482 249 N CA -0.975 51.916 53.050 -0.266 0.000 0.785 249 N CB 0.639 39.091 38.487 -0.058 0.000 1.680 249 N HN 0.373 nan 8.380 nan 0.000 0.594 250 W N -0.733 120.541 121.300 -0.044 0.000 2.525 250 W HA 0.059 4.719 4.660 -0.000 0.000 0.259 250 W C 0.617 177.108 176.519 -0.047 0.000 1.253 250 W CA 0.232 57.549 57.345 -0.047 0.000 1.262 250 W CB 0.034 29.498 29.460 0.007 0.000 1.122 250 W HN 0.524 nan 8.180 nan 0.000 0.607 251 D N -0.509 119.967 120.400 0.127 0.000 2.305 251 D HA -0.090 4.550 4.640 -0.000 0.000 0.206 251 D C 1.509 177.807 176.300 -0.003 0.000 0.974 251 D CA 1.063 55.102 54.000 0.064 0.000 0.871 251 D CB -0.199 40.627 40.800 0.044 0.000 0.947 251 D HN 0.340 nan 8.370 nan 0.000 0.516 252 N N -0.072 118.583 118.700 -0.075 0.000 2.159 252 N HA 0.005 4.745 4.740 -0.000 0.000 0.217 252 N C 0.560 175.954 175.510 -0.193 0.000 1.223 252 N CA -0.357 52.629 53.050 -0.107 0.000 0.896 252 N CB -0.039 38.391 38.487 -0.096 0.000 1.064 252 N HN 0.073 nan 8.380 nan 0.000 0.518 253 I N 1.526 121.907 120.570 -0.315 0.000 2.821 253 I HA -0.077 4.093 4.170 -0.000 0.000 0.294 253 I C -0.293 175.601 176.117 -0.371 0.000 1.210 253 I CA 0.515 61.479 61.300 -0.560 0.000 1.430 253 I CB 0.182 37.639 38.000 -0.905 0.000 1.356 253 I HN 0.272 nan 8.210 nan 0.000 0.563 254 N N 6.095 124.593 118.700 -0.338 0.000 2.524 254 N HA 0.164 4.903 4.740 -0.000 0.000 0.261 254 N C 0.142 175.613 175.510 -0.063 0.000 0.998 254 N CA -0.821 52.150 53.050 -0.132 0.000 0.915 254 N CB 0.637 39.102 38.487 -0.036 0.000 1.187 254 N HN 0.683 nan 8.380 nan 0.000 0.507 255 W N 1.754 123.093 121.300 0.064 0.000 2.364 255 W HA -0.149 4.511 4.660 -0.000 0.000 0.281 255 W C 2.391 178.975 176.519 0.107 0.000 1.219 255 W CA 0.657 58.087 57.345 0.143 0.000 1.220 255 W CB 0.175 29.659 29.460 0.039 0.000 1.127 255 W HN 0.593 nan 8.180 nan 0.000 0.556 256 S N -1.112 114.734 115.700 0.244 0.000 2.593 256 S HA -0.053 4.417 4.470 -0.000 0.000 0.217 256 S C 1.718 176.378 174.600 0.101 0.000 0.966 256 S CA 0.609 58.897 58.200 0.147 0.000 0.914 256 S CB -0.579 62.682 63.200 0.101 0.000 0.776 256 S HN 0.183 nan 8.310 nan 0.000 0.523 257 S N 0.830 116.596 115.700 0.110 0.000 2.489 257 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 257 S C 0.791 175.406 174.600 0.027 0.000 0.995 257 S CA -0.239 58.003 58.200 0.070 0.000 0.934 257 S CB -0.130 63.118 63.200 0.080 0.000 0.771 257 S HN 0.268 nan 8.310 nan 0.000 0.522 258 R N 1.391 121.888 120.500 -0.005 0.000 2.740 258 R HA 0.517 4.857 4.340 -0.000 0.000 0.282 258 R C -0.508 175.760 176.300 -0.053 0.000 0.969 258 R CA -0.733 55.294 56.100 -0.121 0.000 0.918 258 R CB 1.188 31.234 30.300 -0.424 0.000 1.175 258 R HN 0.260 nan 8.270 nan 0.000 0.464 259 R N 1.735 122.207 120.500 -0.048 0.000 2.531 259 R HA 0.347 4.687 4.340 -0.000 0.000 0.273 259 R C -2.059 174.242 176.300 0.002 0.000 1.070 259 R CA -2.089 54.008 56.100 -0.005 0.000 1.112 259 R CB -0.219 30.083 30.300 0.003 0.000 1.049 259 R HN 0.304 nan 8.270 nan 0.000 0.508 260 P HA -0.008 nan 4.420 nan 0.000 0.265 260 P C -0.423 176.915 177.300 0.064 0.000 1.193 260 P CA -0.043 63.100 63.100 0.073 0.000 0.765 260 P CB 0.464 32.215 31.700 0.084 0.000 0.823 261 Q N 2.928 122.781 119.800 0.088 0.000 2.286 261 Q HA 0.251 4.591 4.340 -0.000 0.000 0.257 261 Q C 0.192 176.250 176.000 0.096 0.000 0.941 261 Q CA 0.641 56.497 55.803 0.088 0.000 0.912 261 Q CB 0.504 29.311 28.738 0.116 0.000 1.192 261 Q HN 0.342 nan 8.270 nan 0.000 0.410 262 M N 0.714 120.366 119.600 0.086 0.000 3.150 262 M HA 0.233 4.713 4.480 -0.000 0.000 0.198 262 M C 0.091 176.468 176.300 0.128 0.000 1.867 262 M CA -0.059 55.291 55.300 0.084 0.000 1.442 262 M CB -0.949 31.680 32.600 0.048 0.000 1.090 262 M HN 0.567 nan 8.290 nan 0.000 0.600 263 D N 1.456 121.905 120.400 0.081 0.000 2.378 263 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 263 D C -1.073 175.294 176.300 0.112 0.000 1.180 263 D CA 0.277 54.297 54.000 0.033 0.000 0.895 263 D CB 0.631 41.417 40.800 -0.024 0.000 1.192 263 D HN 0.115 nan 8.370 nan 0.000 0.438 264 F N -0.641 119.335 119.950 0.042 0.000 2.626 264 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 264 F C -2.800 173.031 175.800 0.052 0.000 1.088 264 F CA -2.028 55.996 58.000 0.041 0.000 0.949 264 F CB 1.206 40.225 39.000 0.033 0.000 1.322 264 F HN 0.064 nan 8.300 nan 0.000 0.461 265 P HA 0.259 nan 4.420 nan 0.000 0.284 265 P C -0.872 176.538 177.300 0.183 0.000 1.287 265 P CA -0.522 62.647 63.100 0.115 0.000 0.824 265 P CB 2.397 34.161 31.700 0.107 0.000 1.180 266 V N 1.155 121.140 119.914 0.118 0.000 2.557 266 V HA 0.042 4.162 4.120 -0.000 0.000 0.301 266 V C -0.100 176.097 176.094 0.171 0.000 1.026 266 V CA 1.026 63.406 62.300 0.134 0.000 1.137 266 V CB -0.420 31.451 31.823 0.080 0.000 0.917 266 V HN 0.631 nan 8.190 nan 0.000 0.484 267 Q N 5.494 125.422 119.800 0.214 0.000 2.372 267 Q HA 0.748 5.088 4.340 -0.000 0.000 0.273 267 Q C -0.951 175.167 176.000 0.197 0.000 1.078 267 Q CA -0.197 55.739 55.803 0.222 0.000 0.806 267 Q CB 2.487 31.399 28.738 0.290 0.000 1.332 267 Q HN 1.041 nan 8.270 nan 0.000 0.435 268 S N 1.201 116.963 115.700 0.103 0.000 2.550 268 S HA 1.022 5.492 4.470 -0.000 0.000 0.270 268 S C -1.420 173.081 174.600 -0.164 0.000 1.145 268 S CA -0.334 57.848 58.200 -0.029 0.000 0.852 268 S CB 1.511 64.710 63.200 -0.002 0.000 1.119 268 S HN 1.112 nan 8.310 nan 0.000 0.465 269 A N 1.498 124.051 122.820 -0.446 0.000 2.574 269 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 269 A C -1.060 176.461 177.584 -0.105 0.000 1.062 269 A CA -0.827 51.036 52.037 -0.290 0.000 0.686 269 A CB 0.911 19.611 19.000 -0.499 0.000 1.285 269 A HN 0.886 nan 8.150 nan 0.000 0.403 270 I N 1.376 122.109 120.570 0.272 0.000 2.416 270 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 270 I C 0.451 176.625 176.117 0.094 0.000 1.051 270 I CA -0.125 61.289 61.300 0.190 0.000 1.375 270 I CB 1.085 39.224 38.000 0.233 0.000 1.407 270 I HN 0.730 nan 8.210 nan 0.000 0.516 271 C N 1.920 121.197 119.300 -0.039 0.000 3.364 271 C HA 0.010 4.470 4.460 -0.000 0.000 0.340 271 C C 2.312 177.294 174.990 -0.014 0.000 1.336 271 C CA 0.261 59.272 59.018 -0.012 0.000 1.778 271 C CB -0.506 27.205 27.740 -0.049 0.000 2.398 271 C HN 0.887 nan 8.230 nan 0.000 0.667 272 S N 0.750 116.425 115.700 -0.042 0.000 2.593 272 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 272 S C 0.372 174.971 174.600 -0.003 0.000 0.966 272 S CA 0.473 58.654 58.200 -0.032 0.000 0.914 272 S CB -0.560 62.606 63.200 -0.057 0.000 0.776 272 S HN 0.632 nan 8.310 nan 0.000 0.523 273 V N -2.805 117.118 119.914 0.014 0.000 3.188 273 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 273 V C -1.254 174.868 176.094 0.047 0.000 1.232 273 V CA -1.181 61.134 62.300 0.024 0.000 1.043 273 V CB 1.920 33.751 31.823 0.013 0.000 1.068 273 V HN -0.008 nan 8.190 nan 0.000 0.439 274 E N 0.926 121.152 120.200 0.043 0.000 2.314 274 E HA 0.335 4.685 4.350 -0.000 0.000 0.262 274 E C 0.135 176.766 176.600 0.053 0.000 1.093 274 E CA -0.378 56.057 56.400 0.058 0.000 0.908 274 E CB 1.441 31.169 29.700 0.047 0.000 1.091 274 E HN 0.850 nan 8.360 nan 0.000 0.425 275 D N -0.310 120.132 120.400 0.071 0.000 2.218 275 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 275 D C -0.116 176.198 176.300 0.023 0.000 0.976 275 D CA 0.947 54.980 54.000 0.053 0.000 0.853 275 D CB 0.340 41.199 40.800 0.099 0.000 0.939 275 D HN -0.048 nan 8.370 nan 0.000 0.481 276 V N 0.546 120.477 119.914 0.029 0.000 2.509 276 V HA 0.289 4.409 4.120 -0.000 0.000 0.289 276 V C -0.800 175.305 176.094 0.019 0.000 1.026 276 V CA -0.748 61.564 62.300 0.019 0.000 0.872 276 V CB 1.917 33.754 31.823 0.023 0.000 1.017 276 V HN -0.109 nan 8.190 nan 0.000 0.436 277 Q N 4.719 124.526 119.800 0.012 0.000 2.305 277 Q HA 0.739 5.079 4.340 -0.000 0.000 0.271 277 Q C -0.606 175.399 176.000 0.007 0.000 1.046 277 Q CA -0.901 54.909 55.803 0.012 0.000 0.798 277 Q CB 2.177 30.922 28.738 0.013 0.000 1.286 277 Q HN 0.799 nan 8.270 nan 0.000 0.435 278 M N 2.804 122.408 119.600 0.008 0.000 2.217 278 M HA 0.518 4.998 4.480 -0.000 0.000 0.352 278 M C -0.733 175.570 176.300 0.004 0.000 1.376 278 M CA -0.356 54.947 55.300 0.006 0.000 1.107 278 M CB 0.677 33.281 32.600 0.007 0.000 1.723 278 M HN 0.250 nan 8.290 nan 0.000 0.461 279 V N 0.910 120.825 119.914 0.001 0.000 3.007 279 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 279 V C -0.615 175.479 176.094 -0.001 0.000 1.120 279 V CA -1.241 61.059 62.300 0.000 0.000 0.980 279 V CB 1.862 33.684 31.823 -0.002 0.000 1.033 279 V HN 0.985 nan 8.190 nan 0.000 0.429 280 K N 1.592 121.992 120.400 -0.001 0.000 2.298 280 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 280 K C -2.615 173.983 176.600 -0.003 0.000 1.032 280 K CA -1.150 55.137 56.287 -0.001 0.000 0.958 280 K CB 0.331 32.831 32.500 -0.000 0.000 0.978 280 K HN 0.530 nan 8.250 nan 0.000 0.472 281 P HA 0.015 nan 4.420 nan 0.000 0.264 281 P C 0.330 177.627 177.300 -0.005 0.000 1.179 281 P CA 0.793 63.890 63.100 -0.005 0.000 0.763 281 P CB 0.448 32.145 31.700 -0.005 0.000 0.806 282 G N 1.402 110.198 108.800 -0.006 0.000 2.255 282 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.216 282 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.216 282 G C -1.317 173.579 174.900 -0.007 0.000 1.307 282 G CA -0.830 44.266 45.100 -0.006 0.000 1.162 282 G HN 0.478 nan 8.290 nan 0.000 0.494 283 K N 0.545 120.941 120.400 -0.005 0.000 2.316 283 K HA 0.475 4.795 4.320 -0.000 0.000 0.289 283 K C -0.386 176.211 176.600 -0.004 0.000 1.070 283 K CA -0.196 56.088 56.287 -0.005 0.000 0.928 283 K CB 1.833 34.331 32.500 -0.004 0.000 1.039 283 K HN 0.857 nan 8.250 nan 0.000 0.480 284 V N 2.203 122.115 119.914 -0.004 0.000 2.448 284 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 284 V C -0.279 175.815 176.094 -0.001 0.000 1.025 284 V CA -0.502 61.796 62.300 -0.003 0.000 0.859 284 V CB 1.780 33.601 31.823 -0.004 0.000 0.988 284 V HN 0.756 nan 8.190 nan 0.000 0.431 285 S N 7.872 123.571 115.700 -0.003 0.000 2.430 285 S HA 0.417 4.887 4.470 -0.000 0.000 0.282 285 S C -0.161 174.436 174.600 -0.004 0.000 1.186 285 S CA -0.655 57.542 58.200 -0.004 0.000 1.060 285 S CB -0.352 62.841 63.200 -0.012 0.000 0.966 285 S HN 0.613 nan 8.310 nan 0.000 0.501 286 I N 6.014 126.593 120.570 0.015 0.000 2.281 286 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 286 I C 0.442 176.564 176.117 0.009 0.000 1.085 286 I CA -0.066 61.255 61.300 0.035 0.000 1.257 286 I CB 0.364 38.415 38.000 0.085 0.000 1.430 286 I HN 0.587 nan 8.210 nan 0.000 0.489 287 K N 3.937 124.265 120.400 -0.119 0.000 2.259 287 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 287 K C -0.150 176.076 176.600 -0.624 0.000 0.936 287 K CA -0.521 55.563 56.287 -0.338 0.000 0.810 287 K CB 2.814 35.177 32.500 -0.228 0.000 1.143 287 K HN 0.792 nan 8.250 nan 0.000 0.427 288 G N 1.345 109.350 108.800 -1.325 0.000 2.650 288 G HA2 0.369 4.329 3.960 -0.000 0.000 0.310 288 G HA3 0.369 4.329 3.960 -0.000 0.000 0.310 288 G C -2.088 172.180 174.900 -1.054 0.000 1.270 288 G CA -0.667 43.685 45.100 -1.247 0.000 0.810 288 G HN 0.560 nan 8.290 nan 0.000 0.493 289 Y N -1.467 118.543 120.300 -0.483 0.000 2.536 289 Y HA 0.891 5.441 4.550 -0.000 0.000 0.347 289 Y C -0.245 175.775 175.900 0.199 0.000 1.000 289 Y CA -1.611 56.340 58.100 -0.247 0.000 1.051 289 Y CB 1.856 40.094 38.460 -0.371 0.000 1.259 289 Y HN 1.091 nan 8.280 nan 0.000 0.468 290 A N 2.090 125.156 122.820 0.411 0.000 2.486 290 A HA 0.892 5.212 4.320 -0.000 0.000 0.300 290 A C -1.573 176.252 177.584 0.402 0.000 1.048 290 A CA -0.417 51.837 52.037 0.360 0.000 0.696 290 A CB 1.324 20.444 19.000 0.201 0.000 1.278 290 A HN 1.468 nan 8.150 nan 0.000 0.405 291 V N -1.245 118.907 119.914 0.397 0.000 3.216 291 V HA 0.928 5.048 4.120 -0.000 0.000 0.302 291 V C -0.188 176.097 176.094 0.319 0.000 1.286 291 V CA -0.656 61.872 62.300 0.380 0.000 1.048 291 V CB 1.373 33.484 31.823 0.479 0.000 1.081 291 V HN 1.102 nan 8.190 nan 0.000 0.442 292 S N -0.427 115.411 115.700 0.231 0.000 2.595 292 S HA 0.854 5.324 4.470 -0.000 0.000 0.281 292 S C 0.123 174.547 174.600 -0.293 0.000 1.117 292 S CA 0.145 58.362 58.200 0.028 0.000 0.873 292 S CB 1.872 65.067 63.200 -0.009 0.000 1.108 292 S HN 1.629 nan 8.310 nan 0.000 0.477 293 G N 0.219 108.433 108.800 -0.977 0.000 2.588 293 G HA2 0.478 4.438 3.960 -0.000 0.000 0.281 293 G HA3 0.478 4.438 3.960 -0.000 0.000 0.281 293 G C 1.005 175.689 174.900 -0.360 0.000 1.236 293 G CA 0.106 44.457 45.100 -1.247 0.000 0.969 293 G HN 1.809 nan 8.290 nan 0.000 0.504 294 G N -2.083 106.633 108.800 -0.139 0.000 2.153 294 G HA2 0.208 4.168 3.960 -0.000 0.000 0.252 294 G HA3 0.208 4.168 3.960 -0.000 0.000 0.252 294 G C 1.445 176.411 174.900 0.109 0.000 0.994 294 G CA 1.102 46.225 45.100 0.039 0.000 0.698 294 G HN 2.569 nan 8.290 nan 0.000 0.521 295 G N -1.515 107.362 108.800 0.129 0.000 2.143 295 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 295 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 295 G C 0.373 175.181 174.900 -0.154 0.000 0.981 295 G CA 0.909 45.898 45.100 -0.185 0.000 0.665 295 G HN 1.144 nan 8.290 nan 0.000 0.528 296 R N 0.391 120.852 120.500 -0.065 0.000 2.357 296 R HA 0.541 4.881 4.340 -0.000 0.000 0.296 296 R C 1.099 177.413 176.300 0.024 0.000 1.052 296 R CA 0.039 56.118 56.100 -0.035 0.000 0.988 296 R CB 1.005 31.288 30.300 -0.029 0.000 1.025 296 R HN 0.252 nan 8.270 nan 0.000 0.469 297 G N 2.003 110.839 108.800 0.060 0.000 2.543 297 G HA2 0.374 4.334 3.960 -0.000 0.000 0.290 297 G HA3 0.374 4.334 3.960 -0.000 0.000 0.290 297 G C -0.363 174.643 174.900 0.177 0.000 1.310 297 G CA -0.667 44.538 45.100 0.176 0.000 1.025 297 G HN 0.349 nan 8.290 nan 0.000 0.502 298 I N 0.605 121.340 120.570 0.274 0.000 2.354 298 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 298 I C 0.714 176.961 176.117 0.217 0.000 1.007 298 I CA -0.472 60.938 61.300 0.184 0.000 1.167 298 I CB 1.319 39.393 38.000 0.123 0.000 1.320 298 I HN 0.676 nan 8.210 nan 0.000 0.458 299 E N 6.103 126.364 120.200 0.103 0.000 2.230 299 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 299 E C 0.387 177.010 176.600 0.038 0.000 0.987 299 E CA 1.032 57.468 56.400 0.060 0.000 0.841 299 E CB 0.509 30.215 29.700 0.010 0.000 0.783 299 E HN 0.540 nan 8.360 nan 0.000 0.481 300 R N -0.874 119.632 120.500 0.010 0.000 2.563 300 R HA 0.395 4.735 4.340 -0.000 0.000 0.262 300 R C -1.968 174.274 176.300 -0.098 0.000 1.128 300 R CA -0.515 55.560 56.100 -0.041 0.000 0.969 300 R CB 1.764 32.021 30.300 -0.072 0.000 1.251 300 R HN -0.071 nan 8.270 nan 0.000 0.442 301 V N 3.458 123.294 119.914 -0.131 0.000 2.409 301 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 301 V C -0.818 175.126 176.094 -0.248 0.000 1.020 301 V CA -0.722 61.417 62.300 -0.268 0.000 0.848 301 V CB 1.821 33.387 31.823 -0.428 0.000 0.990 301 V HN 0.672 nan 8.190 nan 0.000 0.430 302 D N 4.156 124.391 120.400 -0.275 0.000 2.192 302 D HA 0.658 5.298 4.640 -0.000 0.000 0.246 302 D C -0.588 175.726 176.300 0.023 0.000 1.042 302 D CA -0.019 53.902 54.000 -0.133 0.000 0.847 302 D CB 2.275 42.883 40.800 -0.319 0.000 1.186 302 D HN 0.342 nan 8.370 nan 0.000 0.461 303 I N 1.067 121.727 120.570 0.150 0.000 2.498 303 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 303 I C -0.420 175.686 176.117 -0.018 0.000 1.032 303 I CA -0.548 60.807 61.300 0.091 0.000 1.073 303 I CB 1.943 39.941 38.000 -0.003 0.000 1.251 303 I HN 0.138 nan 8.210 nan 0.000 0.426 304 S N 6.071 121.599 115.700 -0.288 0.000 2.500 304 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 304 S C 0.071 174.442 174.600 -0.383 0.000 1.092 304 S CA -0.580 57.233 58.200 -0.645 0.000 1.030 304 S CB 1.248 63.471 63.200 -1.629 0.000 1.031 304 S HN 0.609 nan 8.310 nan 0.000 0.483 305 L N 3.047 124.085 121.223 -0.308 0.000 2.808 305 L HA 0.369 4.709 4.340 -0.000 0.000 0.246 305 L C 0.137 176.896 176.870 -0.184 0.000 1.153 305 L CA -0.007 54.717 54.840 -0.193 0.000 0.956 305 L CB 0.140 42.119 42.059 -0.133 0.000 1.270 305 L HN 0.688 nan 8.230 nan 0.000 0.528 306 D N -1.185 119.067 120.400 -0.245 0.000 2.740 306 D HA 0.187 4.827 4.640 -0.000 0.000 0.301 306 D C 1.016 177.212 176.300 -0.173 0.000 1.408 306 D CA 0.041 53.931 54.000 -0.182 0.000 0.808 306 D CB 0.407 41.110 40.800 -0.163 0.000 1.128 306 D HN 0.070 nan 8.370 nan 0.000 0.465 307 G N -0.083 108.611 108.800 -0.177 0.000 2.147 307 G HA2 0.015 3.975 3.960 -0.000 0.000 0.244 307 G HA3 0.015 3.975 3.960 -0.000 0.000 0.244 307 G C 1.150 175.998 174.900 -0.086 0.000 1.005 307 G CA 0.338 45.385 45.100 -0.090 0.000 0.713 307 G HN 1.439 nan 8.290 nan 0.000 0.515 308 G N -1.117 107.473 108.800 -0.349 0.000 2.143 308 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 308 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 308 G C 1.000 175.813 174.900 -0.146 0.000 0.991 308 G CA 1.317 46.163 45.100 -0.423 0.000 0.689 308 G HN 0.959 nan 8.290 nan 0.000 0.522 309 K N -0.455 119.830 120.400 -0.192 0.000 2.062 309 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 309 K C 0.843 177.382 176.600 -0.101 0.000 1.051 309 K CA 1.218 57.465 56.287 -0.067 0.000 0.941 309 K CB 0.011 32.472 32.500 -0.065 0.000 0.719 309 K HN 0.417 nan 8.250 nan 0.000 0.440 310 N N -1.024 117.472 118.700 -0.341 0.000 2.260 310 N HA 0.212 4.952 4.740 -0.000 0.000 0.293 310 N C -1.633 173.541 175.510 -0.560 0.000 1.058 310 N CA -0.447 52.447 53.050 -0.260 0.000 0.824 310 N CB 1.412 39.817 38.487 -0.137 0.000 1.551 310 N HN -0.026 nan 8.380 nan 0.000 0.475 311 W N 0.581 121.834 121.300 -0.079 0.000 2.844 311 W HA 0.682 5.342 4.660 -0.000 0.000 0.340 311 W C -0.349 176.117 176.519 -0.088 0.000 1.093 311 W CA -0.704 56.576 57.345 -0.109 0.000 1.212 311 W CB 1.422 30.795 29.460 -0.145 0.000 1.422 311 W HN -0.027 nan 8.180 nan 0.000 0.515 312 V N 1.380 121.375 119.914 0.135 0.000 2.876 312 V HA 0.353 4.473 4.120 -0.000 0.000 0.312 312 V C -0.709 175.412 176.094 0.045 0.000 1.085 312 V CA -1.225 61.110 62.300 0.058 0.000 0.945 312 V CB 2.095 33.923 31.823 0.008 0.000 1.017 312 V HN 0.554 nan 8.190 nan 0.000 0.428 313 E N 2.891 123.102 120.200 0.019 0.000 2.197 313 E HA 0.699 5.049 4.350 -0.000 0.000 0.281 313 E C -0.222 176.375 176.600 -0.005 0.000 0.995 313 E CA -0.358 56.039 56.400 -0.005 0.000 0.808 313 E CB 1.641 31.335 29.700 -0.010 0.000 1.093 313 E HN 0.878 nan 8.360 nan 0.000 0.394 314 A N 3.285 126.089 122.820 -0.025 0.000 2.257 314 A HA 0.462 4.782 4.320 -0.000 0.000 0.289 314 A C 0.024 177.628 177.584 0.034 0.000 1.095 314 A CA -0.228 51.818 52.037 0.016 0.000 0.836 314 A CB 0.829 19.847 19.000 0.031 0.000 1.111 314 A HN 0.779 nan 8.150 nan 0.000 0.497 315 S N 0.054 115.794 115.700 0.067 0.000 2.652 315 S HA 0.665 5.134 4.470 -0.000 0.000 0.270 315 S C -0.139 174.513 174.600 0.086 0.000 1.243 315 S CA -0.656 57.581 58.200 0.062 0.000 0.999 315 S CB 0.689 63.918 63.200 0.048 0.000 0.973 315 S HN 0.989 nan 8.310 nan 0.000 0.544 316 R N 0.397 120.941 120.500 0.074 0.000 2.621 316 R HA 0.701 5.041 4.340 -0.000 0.000 0.284 316 R C -1.654 174.659 176.300 0.022 0.000 0.998 316 R CA -0.666 55.464 56.100 0.051 0.000 0.895 316 R CB 1.509 31.841 30.300 0.053 0.000 1.195 316 R HN 0.631 nan 8.270 nan 0.000 0.450 317 T N 1.824 116.322 114.554 -0.093 0.000 2.956 317 T HA 0.288 4.638 4.350 -0.000 0.000 0.312 317 T C -0.309 174.249 174.700 -0.236 0.000 1.151 317 T CA -0.658 61.380 62.100 -0.103 0.000 1.024 317 T CB 2.635 71.455 68.868 -0.079 0.000 1.140 317 T HN 0.611 nan 8.240 nan 0.000 0.473 318 Q N 0.812 120.441 119.800 -0.285 0.000 3.068 318 Q HA 0.336 4.676 4.340 -0.000 0.000 0.219 318 Q C -0.043 175.311 176.000 -1.077 0.000 1.163 318 Q CA -0.711 54.684 55.803 -0.680 0.000 0.316 318 Q CB 0.287 28.768 28.738 -0.428 0.000 5.753 318 Q HN 0.601 nan 8.270 nan 0.000 0.323 319 E N 2.675 122.321 120.200 -0.923 0.000 2.465 319 E HA 0.008 4.357 4.350 -0.000 0.000 0.260 319 E C -2.288 174.195 176.600 -0.195 0.000 0.980 319 E CA -1.303 54.843 56.400 -0.425 0.000 0.927 319 E CB 0.489 30.095 29.700 -0.156 0.000 0.934 319 E HN 0.084 nan 8.360 nan 0.000 0.459 320 P HA 0.067 nan 4.420 nan 0.000 0.271 320 P C 0.614 177.899 177.300 -0.026 0.000 1.218 320 P CA 0.420 63.493 63.100 -0.046 0.000 0.780 320 P CB 1.039 32.734 31.700 -0.007 0.000 0.901 321 G N 1.575 110.365 108.800 -0.017 0.000 3.909 321 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 321 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 321 G C 0.375 175.273 174.900 -0.002 0.000 1.404 321 G CA 0.200 45.296 45.100 -0.006 0.000 0.905 321 G HN 0.769 nan 8.290 nan 0.000 0.589 322 K N 2.072 122.470 120.400 -0.004 0.000 2.586 322 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 322 K C 0.541 177.152 176.600 0.017 0.000 0.972 322 K CA 0.673 56.964 56.287 0.006 0.000 1.040 322 K CB 0.190 32.692 32.500 0.004 0.000 0.870 322 K HN 0.595 nan 8.250 nan 0.000 0.497 323 Q N 3.838 123.656 119.800 0.030 0.000 2.274 323 Q HA 0.032 4.372 4.340 -0.000 0.000 0.256 323 Q C -1.389 174.657 176.000 0.077 0.000 0.927 323 Q CA -0.581 55.247 55.803 0.041 0.000 0.939 323 Q CB 0.665 29.412 28.738 0.015 0.000 1.201 323 Q HN 0.528 nan 8.270 nan 0.000 0.426 324 Y N 5.456 125.743 120.300 -0.021 0.000 2.402 324 Y HA 0.342 4.892 4.550 -0.000 0.000 0.333 324 Y C -1.011 174.885 175.900 -0.008 0.000 1.076 324 Y CA -0.099 57.995 58.100 -0.010 0.000 1.299 324 Y CB 0.374 38.827 38.460 -0.010 0.000 1.197 324 Y HN 0.520 nan 8.280 nan 0.000 0.517 325 I N 5.387 125.604 120.570 -0.587 0.000 2.498 325 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 325 I C 0.772 176.339 176.117 -0.916 0.000 1.032 325 I CA -0.499 60.408 61.300 -0.654 0.000 1.073 325 I CB 2.048 39.804 38.000 -0.406 0.000 1.251 325 I HN 0.645 nan 8.210 nan 0.000 0.426 326 S N 3.731 119.007 115.700 -0.706 0.000 2.338 326 S HA 0.002 4.472 4.470 -0.000 0.000 0.218 326 S C 0.741 175.233 174.600 -0.181 0.000 1.032 326 S CA 1.311 59.252 58.200 -0.431 0.000 0.999 326 S CB 0.064 63.187 63.200 -0.129 0.000 0.905 326 S HN 0.665 nan 8.310 nan 0.000 0.439 327 E N 1.042 121.172 120.200 -0.116 0.000 2.256 327 E HA 0.321 4.671 4.350 -0.000 0.000 0.243 327 E C -0.855 175.757 176.600 0.020 0.000 0.925 327 E CA -0.167 56.204 56.400 -0.049 0.000 0.748 327 E CB 0.757 30.433 29.700 -0.042 0.000 1.206 327 E HN 0.468 nan 8.360 nan 0.000 0.428 328 H N 0.345 119.334 119.070 -0.134 0.000 3.046 328 H HA 0.067 4.623 4.556 -0.000 0.000 0.363 328 H C 0.881 176.154 175.328 -0.092 0.000 1.203 328 H CA -0.248 55.729 56.048 -0.118 0.000 1.169 328 H CB 1.923 31.594 29.762 -0.152 0.000 1.851 328 H HN 0.469 nan 8.280 nan 0.000 0.546 329 S N 1.442 116.862 115.700 -0.467 0.000 2.399 329 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 329 S C 1.830 176.272 174.600 -0.264 0.000 1.022 329 S CA 1.542 59.540 58.200 -0.336 0.000 0.983 329 S CB -0.362 62.639 63.200 -0.332 0.000 0.803 329 S HN 0.566 nan 8.310 nan 0.000 0.480 330 S N 1.789 117.287 115.700 -0.336 0.000 2.481 330 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 330 S C 1.091 175.699 174.600 0.014 0.000 0.996 330 S CA 0.251 58.395 58.200 -0.093 0.000 0.942 330 S CB -0.839 62.361 63.200 0.000 0.000 0.768 330 S HN 0.775 nan 8.310 nan 0.000 0.520 331 S N 1.485 117.197 115.700 0.020 0.000 2.580 331 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 331 S C -0.815 173.844 174.600 0.098 0.000 1.329 331 S CA -0.682 57.580 58.200 0.103 0.000 1.036 331 S CB 0.503 63.736 63.200 0.053 0.000 0.919 331 S HN 0.172 nan 8.310 nan 0.000 0.515 332 D N 2.064 122.580 120.400 0.193 0.000 2.479 332 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 332 D C 1.050 177.422 176.300 0.120 0.000 1.131 332 D CA -0.301 53.804 54.000 0.176 0.000 0.916 332 D CB 1.158 42.145 40.800 0.312 0.000 1.022 332 D HN 0.781 nan 8.370 nan 0.000 0.515 333 K N 0.634 120.962 120.400 -0.121 0.000 2.365 333 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 333 K C 0.778 177.257 176.600 -0.202 0.000 1.045 333 K CA 0.522 56.660 56.287 -0.248 0.000 0.962 333 K CB 0.003 32.184 32.500 -0.532 0.000 0.759 333 K HN 0.335 nan 8.250 nan 0.000 0.469 334 W N 1.750 123.127 121.300 0.128 0.000 3.353 334 W HA 0.335 4.995 4.660 -0.000 0.000 0.304 334 W C 0.422 177.023 176.519 0.136 0.000 1.273 334 W CA -0.768 56.645 57.345 0.112 0.000 1.773 334 W CB 0.431 29.944 29.460 0.088 0.000 1.095 334 W HN 0.054 nan 8.180 nan 0.000 0.676 335 A N 0.684 123.710 122.820 0.344 0.000 2.356 335 A HA 0.639 4.959 4.320 -0.000 0.000 0.323 335 A C -0.498 177.311 177.584 0.374 0.000 1.119 335 A CA -0.879 51.334 52.037 0.293 0.000 0.790 335 A CB 0.450 19.639 19.000 0.314 0.000 1.273 335 A HN 0.212 nan 8.150 nan 0.000 0.452 336 W N 1.270 122.661 121.300 0.151 0.000 2.073 336 W HA 0.467 5.127 4.660 -0.000 0.000 0.358 336 W C -1.011 175.594 176.519 0.143 0.000 1.321 336 W CA -0.866 56.563 57.345 0.141 0.000 1.317 336 W CB -0.886 28.623 29.460 0.082 0.000 1.226 336 W HN 0.346 nan 8.180 nan 0.000 0.622 337 V N 3.285 123.346 119.914 0.246 0.000 2.487 337 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 337 V C 0.163 176.174 176.094 -0.138 0.000 1.028 337 V CA -1.132 61.127 62.300 -0.068 0.000 0.860 337 V CB 1.115 32.794 31.823 -0.239 0.000 0.991 337 V HN 0.499 nan 8.190 nan 0.000 0.427 338 L N 5.857 126.938 121.223 -0.236 0.000 2.290 338 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 338 L C -0.362 176.445 176.870 -0.106 0.000 1.078 338 L CA -0.220 54.453 54.840 -0.279 0.000 0.815 338 L CB 0.671 42.548 42.059 -0.304 0.000 1.162 338 L HN 0.726 nan 8.230 nan 0.000 0.435 339 F N 1.309 121.169 119.950 -0.151 0.000 2.492 339 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 339 F C -0.346 175.405 175.800 -0.082 0.000 1.079 339 F CA -1.056 56.883 58.000 -0.102 0.000 0.967 339 F CB 1.468 40.417 39.000 -0.086 0.000 1.169 339 F HN 0.478 nan 8.300 nan 0.000 0.472 340 E N 2.563 122.862 120.200 0.165 0.000 2.331 340 E HA 0.784 5.134 4.350 -0.000 0.000 0.275 340 E C -2.103 174.577 176.600 0.134 0.000 0.895 340 E CA -0.922 55.532 56.400 0.090 0.000 0.753 340 E CB 1.916 31.608 29.700 -0.013 0.000 1.216 340 E HN 1.148 nan 8.360 nan 0.000 0.434 341 A N 2.774 125.665 122.820 0.118 0.000 2.408 341 A HA 0.614 4.934 4.320 -0.000 0.000 0.295 341 A C -0.794 176.816 177.584 0.043 0.000 1.040 341 A CA -0.770 51.312 52.037 0.075 0.000 0.707 341 A CB 1.837 20.886 19.000 0.082 0.000 1.235 341 A HN 0.539 nan 8.150 nan 0.000 0.418 342 T N 3.045 117.613 114.554 0.023 0.000 2.780 342 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 342 T C 0.237 174.940 174.700 0.005 0.000 0.949 342 T CA 0.282 62.388 62.100 0.011 0.000 1.074 342 T CB -0.221 68.650 68.868 0.005 0.000 0.910 342 T HN 0.704 nan 8.240 nan 0.000 0.501 343 I N -0.139 120.432 120.570 0.001 0.000 2.957 343 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 343 I C -0.784 175.326 176.117 -0.011 0.000 1.063 343 I CA -1.020 60.276 61.300 -0.008 0.000 1.033 343 I CB 2.139 40.131 38.000 -0.013 0.000 1.230 343 I HN 0.255 nan 8.210 nan 0.000 0.447 344 D N 3.259 123.650 120.400 -0.016 0.000 2.381 344 D HA 0.427 5.067 4.640 -0.000 0.000 0.235 344 D C -0.963 175.325 176.300 -0.019 0.000 1.068 344 D CA -0.037 53.954 54.000 -0.015 0.000 0.832 344 D CB 2.326 43.117 40.800 -0.015 0.000 1.101 344 D HN 0.537 nan 8.370 nan 0.000 0.515 345 V N 1.111 121.015 119.914 -0.016 0.000 2.384 345 V HA 0.529 4.649 4.120 -0.000 0.000 0.287 345 V C 0.718 176.804 176.094 -0.014 0.000 1.020 345 V CA -0.610 61.680 62.300 -0.017 0.000 0.850 345 V CB 1.380 33.194 31.823 -0.015 0.000 0.987 345 V HN 0.504 nan 8.190 nan 0.000 0.436 346 S N 2.224 117.914 115.700 -0.016 0.000 2.666 346 S HA 0.356 4.826 4.470 -0.000 0.000 0.239 346 S C 0.166 174.758 174.600 -0.013 0.000 1.031 346 S CA 0.224 58.416 58.200 -0.013 0.000 1.015 346 S CB 0.074 63.266 63.200 -0.014 0.000 0.981 346 S HN 1.103 nan 8.310 nan 0.000 0.547 347 Q N 0.160 119.951 119.800 -0.015 0.000 2.575 347 Q HA 0.403 4.743 4.340 -0.000 0.000 0.290 347 Q C -1.601 174.390 176.000 -0.016 0.000 0.963 347 Q CA -0.492 55.302 55.803 -0.015 0.000 0.783 347 Q CB 1.202 29.930 28.738 -0.018 0.000 1.467 347 Q HN 0.085 nan 8.270 nan 0.000 0.402 348 T N 2.488 117.033 114.554 -0.014 0.000 2.817 348 T HA 0.300 4.650 4.350 -0.000 0.000 0.295 348 T C -0.953 173.735 174.700 -0.021 0.000 0.958 348 T CA 0.588 62.680 62.100 -0.015 0.000 1.157 348 T CB 0.025 68.887 68.868 -0.010 0.000 0.898 348 T HN 0.476 nan 8.240 nan 0.000 0.536 349 T N 4.171 118.711 114.554 -0.024 0.000 2.881 349 T HA 0.291 4.641 4.350 -0.000 0.000 0.291 349 T C -0.324 174.355 174.700 -0.036 0.000 0.990 349 T CA -0.791 61.288 62.100 -0.034 0.000 0.976 349 T CB 1.626 70.472 68.868 -0.038 0.000 0.970 349 T HN 0.569 nan 8.240 nan 0.000 0.438 350 E N 2.771 122.947 120.200 -0.041 0.000 2.180 350 E HA 0.326 4.675 4.350 -0.000 0.000 0.283 350 E C -0.449 176.112 176.600 -0.064 0.000 1.061 350 E CA -0.418 55.956 56.400 -0.044 0.000 0.861 350 E CB 0.819 30.499 29.700 -0.034 0.000 1.056 350 E HN 0.487 nan 8.360 nan 0.000 0.407 351 V N 6.595 126.472 119.914 -0.061 0.000 2.427 351 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 351 V C -0.499 175.559 176.094 -0.061 0.000 1.034 351 V CA -0.454 61.804 62.300 -0.070 0.000 0.893 351 V CB 0.935 32.728 31.823 -0.049 0.000 0.982 351 V HN 0.553 nan 8.190 nan 0.000 0.452 352 I N 6.351 126.882 120.570 -0.064 0.000 2.509 352 I HA 0.801 4.971 4.170 -0.000 0.000 0.293 352 I C 0.092 176.245 176.117 0.060 0.000 1.020 352 I CA -0.793 60.518 61.300 0.018 0.000 1.088 352 I CB 1.840 39.886 38.000 0.076 0.000 1.267 352 I HN 0.775 nan 8.210 nan 0.000 0.430 353 A N 6.417 129.277 122.820 0.067 0.000 2.355 353 A HA 0.843 5.162 4.320 -0.000 0.000 0.317 353 A C -0.754 176.751 177.584 -0.131 0.000 1.094 353 A CA -0.599 51.412 52.037 -0.044 0.000 0.764 353 A CB 1.407 20.353 19.000 -0.090 0.000 1.230 353 A HN 0.824 nan 8.150 nan 0.000 0.448 354 K N 0.776 120.982 120.400 -0.323 0.000 2.512 354 K HA 0.864 5.184 4.320 -0.000 0.000 0.263 354 K C -0.840 175.545 176.600 -0.359 0.000 0.966 354 K CA -0.620 55.435 56.287 -0.386 0.000 0.851 354 K CB 2.254 34.289 32.500 -0.774 0.000 1.395 354 K HN 0.991 nan 8.250 nan 0.000 0.440 355 A N 1.214 123.903 122.820 -0.219 0.000 2.384 355 A HA 0.753 5.073 4.320 -0.000 0.000 0.312 355 A C -1.258 176.262 177.584 -0.106 0.000 1.113 355 A CA -0.844 51.094 52.037 -0.165 0.000 0.779 355 A CB 1.934 20.877 19.000 -0.095 0.000 1.307 355 A HN 0.381 nan 8.150 nan 0.000 0.436 356 V N 2.477 122.339 119.914 -0.087 0.000 2.577 356 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 356 V C -0.865 175.221 176.094 -0.013 0.000 1.042 356 V CA -0.703 61.565 62.300 -0.054 0.000 0.872 356 V CB 1.729 33.503 31.823 -0.081 0.000 0.998 356 V HN 1.108 nan 8.190 nan 0.000 0.423 357 D N 2.993 123.397 120.400 0.006 0.000 2.423 357 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 357 D C 1.395 177.703 176.300 0.014 0.000 1.174 357 D CA 0.125 54.141 54.000 0.026 0.000 1.008 357 D CB 1.165 41.981 40.800 0.027 0.000 1.101 357 D HN 0.442 nan 8.370 nan 0.000 0.516 358 S N -0.730 114.982 115.700 0.021 0.000 2.440 358 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 358 S C 1.647 176.241 174.600 -0.009 0.000 1.010 358 S CA 0.742 58.945 58.200 0.004 0.000 0.972 358 S CB -0.653 62.547 63.200 -0.001 0.000 0.774 358 S HN 0.688 nan 8.310 nan 0.000 0.501 359 A N 0.243 123.057 122.820 -0.009 0.000 2.379 359 A HA 0.773 5.093 4.320 -0.000 0.000 0.236 359 A C 1.411 178.988 177.584 -0.011 0.000 1.272 359 A CA 0.442 52.472 52.037 -0.012 0.000 0.886 359 A CB -0.936 18.056 19.000 -0.013 0.000 0.962 359 A HN 1.539 nan 8.150 nan 0.000 0.504 360 A N -0.374 122.438 122.820 -0.012 0.000 2.861 360 A HA -0.190 4.130 4.320 -0.000 0.000 0.261 360 A C 0.317 177.894 177.584 -0.011 0.000 1.351 360 A CA 0.785 52.812 52.037 -0.017 0.000 0.904 360 A CB -2.613 16.376 19.000 -0.019 0.000 1.076 360 A HN 0.570 nan 8.150 nan 0.000 0.729 361 N N -0.351 118.347 118.700 -0.004 0.000 2.454 361 N HA 0.353 5.093 4.740 -0.000 0.000 0.254 361 N C 0.422 175.938 175.510 0.010 0.000 1.228 361 N CA 0.962 54.015 53.050 0.006 0.000 0.900 361 N CB 1.193 39.686 38.487 0.011 0.000 1.089 361 N HN 1.077 nan 8.380 nan 0.000 0.449 362 V N -0.321 119.608 119.914 0.025 0.000 2.994 362 V HA 0.466 4.586 4.120 -0.000 0.000 0.318 362 V C -0.017 176.134 176.094 0.094 0.000 1.085 362 V CA -1.004 61.325 62.300 0.048 0.000 0.998 362 V CB 1.705 33.563 31.823 0.058 0.000 1.063 362 V HN 0.473 nan 8.190 nan 0.000 0.447 363 Q N 2.268 122.166 119.800 0.164 0.000 2.235 363 Q HA 0.455 4.795 4.340 -0.000 0.000 0.250 363 Q C -2.485 173.643 176.000 0.213 0.000 0.909 363 Q CA -1.888 54.049 55.803 0.224 0.000 0.910 363 Q CB 1.707 30.637 28.738 0.320 0.000 1.223 363 Q HN 0.662 nan 8.270 nan 0.000 0.432 364 P HA -0.080 nan 4.420 nan 0.000 0.268 364 P C -0.058 176.966 177.300 -0.460 0.000 1.205 364 P CA 0.297 63.334 63.100 -0.105 0.000 0.771 364 P CB 0.957 32.626 31.700 -0.053 0.000 0.858 365 E N 2.730 122.486 120.200 -0.740 0.000 2.051 365 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 365 E C -0.159 176.009 176.600 -0.720 0.000 0.991 365 E CA 1.031 56.547 56.400 -1.473 0.000 0.799 365 E CB 0.096 29.076 29.700 -1.201 0.000 0.748 365 E HN 0.543 nan 8.360 nan 0.000 0.449 366 N N -0.869 117.611 118.700 -0.367 0.000 2.314 366 N HA 0.093 4.833 4.740 -0.000 0.000 0.294 366 N C 0.684 176.163 175.510 -0.053 0.000 1.029 366 N CA -0.230 52.724 53.050 -0.160 0.000 0.845 366 N CB 2.400 40.816 38.487 -0.119 0.000 1.321 366 N HN -0.150 nan 8.380 nan 0.000 0.481 367 V N 0.771 120.698 119.914 0.021 0.000 2.277 367 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 367 V C 1.568 177.745 176.094 0.138 0.000 1.067 367 V CA 1.749 64.107 62.300 0.096 0.000 1.047 367 V CB -0.709 31.206 31.823 0.153 0.000 0.649 367 V HN 0.640 nan 8.190 nan 0.000 0.447 368 E N 1.826 122.089 120.200 0.105 0.000 2.169 368 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 368 E C 2.384 179.045 176.600 0.101 0.000 1.016 368 E CA 2.127 58.585 56.400 0.097 0.000 0.817 368 E CB -0.584 29.127 29.700 0.018 0.000 0.736 368 E HN 0.927 nan 8.360 nan 0.000 0.462 369 S N -0.572 115.158 115.700 0.051 0.000 2.453 369 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 369 S C 1.764 176.404 174.600 0.066 0.000 1.005 369 S CA 0.815 59.038 58.200 0.038 0.000 0.949 369 S CB 0.023 63.219 63.200 -0.008 0.000 0.774 369 S HN 0.229 nan 8.310 nan 0.000 0.510 370 V N -4.659 115.309 119.914 0.089 0.000 3.380 370 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 370 V C 0.358 176.514 176.094 0.104 0.000 1.434 370 V CA -1.358 60.990 62.300 0.080 0.000 1.075 370 V CB -1.457 30.393 31.823 0.045 0.000 0.954 370 V HN 0.477 nan 8.190 nan 0.000 0.444 371 W N 4.235 125.542 121.300 0.012 0.000 2.409 371 W HA 0.314 4.973 4.660 -0.000 0.000 0.338 371 W C 0.323 176.852 176.519 0.017 0.000 1.273 371 W CA 1.402 58.759 57.345 0.019 0.000 1.299 371 W CB 0.220 29.687 29.460 0.011 0.000 1.192 371 W HN 0.739 nan 8.180 nan 0.000 0.565 372 N N 3.549 121.790 118.700 -0.764 0.000 2.308 372 N HA 0.233 4.973 4.740 -0.000 0.000 0.283 372 N C -0.265 174.585 175.510 -1.100 0.000 1.105 372 N CA -0.886 51.807 53.050 -0.594 0.000 0.840 372 N CB 1.150 39.508 38.487 -0.215 0.000 1.633 372 N HN 0.339 nan 8.380 nan 0.000 0.476 373 L N 0.638 121.449 121.223 -0.687 0.000 2.051 373 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 373 L C 1.829 178.529 176.870 -0.282 0.000 1.076 373 L CA 1.813 56.338 54.840 -0.526 0.000 0.758 373 L CB -0.421 41.269 42.059 -0.614 0.000 0.890 373 L HN 0.671 nan 8.230 nan 0.000 0.433 374 R N -0.279 120.125 120.500 -0.159 0.000 2.297 374 R HA 0.235 4.575 4.340 -0.000 0.000 0.197 374 R C 1.171 177.458 176.300 -0.021 0.000 0.943 374 R CA 0.626 56.740 56.100 0.024 0.000 1.038 374 R CB -0.875 29.491 30.300 0.111 0.000 0.957 374 R HN 0.479 nan 8.270 nan 0.000 0.484 375 G N 1.490 110.176 108.800 -0.190 0.000 2.273 375 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 375 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 375 G C 0.238 175.111 174.900 -0.044 0.000 1.047 375 G CA 0.591 45.592 45.100 -0.165 0.000 0.869 375 G HN 0.269 nan 8.290 nan 0.000 0.502 376 V N -2.724 117.164 119.914 -0.044 0.000 2.732 376 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 376 V C 1.489 177.585 176.094 0.003 0.000 1.053 376 V CA -0.623 61.689 62.300 0.020 0.000 0.957 376 V CB 1.679 33.551 31.823 0.082 0.000 1.018 376 V HN 1.073 nan 8.190 nan 0.000 0.452 377 L N -0.273 120.961 121.223 0.019 0.000 3.717 377 L HA -0.152 4.188 4.340 -0.000 0.000 0.414 377 L C 0.542 177.435 176.870 0.038 0.000 1.228 377 L CA 0.620 55.482 54.840 0.037 0.000 0.918 377 L CB -1.597 40.499 42.059 0.062 0.000 1.865 377 L HN 1.056 nan 8.230 nan 0.000 0.922 378 N N 1.547 120.264 118.700 0.029 0.000 2.399 378 N HA 0.053 4.793 4.740 -0.000 0.000 0.284 378 N C 1.098 176.652 175.510 0.073 0.000 1.283 378 N CA 1.027 54.105 53.050 0.046 0.000 0.972 378 N CB 0.513 39.030 38.487 0.049 0.000 1.328 378 N HN 0.375 nan 8.380 nan 0.000 0.486 379 T N -0.850 113.757 114.554 0.088 0.000 3.182 379 T HA 0.222 4.572 4.350 -0.000 0.000 0.277 379 T C 0.442 175.230 174.700 0.146 0.000 1.013 379 T CA -0.571 61.601 62.100 0.120 0.000 0.900 379 T CB -0.325 68.620 68.868 0.129 0.000 1.098 379 T HN 0.205 nan 8.240 nan 0.000 0.543 380 S N 2.223 117.993 115.700 0.117 0.000 2.691 380 S HA -0.059 4.411 4.470 -0.000 0.000 0.320 380 S C 0.101 174.868 174.600 0.279 0.000 1.241 380 S CA -0.060 58.213 58.200 0.122 0.000 1.028 380 S CB -0.131 63.152 63.200 0.138 0.000 0.726 380 S HN 0.499 nan 8.310 nan 0.000 0.488 381 W N 3.762 125.124 121.300 0.105 0.000 2.347 381 W HA 0.055 4.715 4.660 -0.000 0.000 0.333 381 W C 1.165 177.795 176.519 0.185 0.000 1.383 381 W CA -0.435 56.988 57.345 0.129 0.000 1.283 381 W CB -0.987 28.558 29.460 0.142 0.000 1.253 381 W HN 0.626 nan 8.180 nan 0.000 0.563 382 H N 4.634 123.868 119.070 0.273 0.000 2.955 382 H HA 0.211 4.767 4.556 -0.000 0.000 0.290 382 H C -0.087 175.345 175.328 0.174 0.000 1.047 382 H CA -0.059 56.096 56.048 0.179 0.000 1.484 382 H CB 0.441 30.269 29.762 0.110 0.000 1.501 382 H HN 0.260 nan 8.280 nan 0.000 0.521 383 R N 4.266 124.703 120.500 -0.106 0.000 2.387 383 R HA 0.312 4.652 4.340 -0.000 0.000 0.314 383 R C -0.772 175.368 176.300 -0.267 0.000 0.958 383 R CA -0.825 55.208 56.100 -0.113 0.000 0.846 383 R CB 1.992 32.309 30.300 0.029 0.000 1.147 383 R HN 0.391 nan 8.270 nan 0.000 0.447 384 V N 0.763 120.546 119.914 -0.219 0.000 2.919 384 V HA 0.687 4.807 4.120 -0.000 0.000 0.316 384 V C -1.056 174.997 176.094 -0.068 0.000 1.077 384 V CA -1.145 61.063 62.300 -0.154 0.000 0.977 384 V CB 1.958 33.697 31.823 -0.139 0.000 1.039 384 V HN 0.575 nan 8.190 nan 0.000 0.441 385 L N 3.448 124.648 121.223 -0.038 0.000 2.343 385 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 385 L C -0.883 175.978 176.870 -0.014 0.000 0.996 385 L CA -0.213 54.615 54.840 -0.021 0.000 0.831 385 L CB 1.217 43.271 42.059 -0.008 0.000 1.232 385 L HN 0.757 nan 8.230 nan 0.000 0.413 386 L N 5.376 126.589 121.223 -0.016 0.000 2.307 386 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 386 L C 0.062 176.927 176.870 -0.009 0.000 1.023 386 L CA -0.635 54.198 54.840 -0.011 0.000 0.810 386 L CB 1.482 43.532 42.059 -0.014 0.000 1.231 386 L HN 0.578 nan 8.230 nan 0.000 0.423 387 R N 2.595 123.092 120.500 -0.005 0.000 2.740 387 R HA 0.547 4.887 4.340 -0.000 0.000 0.282 387 R C -0.926 175.372 176.300 -0.003 0.000 0.969 387 R CA -0.932 55.166 56.100 -0.003 0.000 0.918 387 R CB 2.144 32.445 30.300 0.001 0.000 1.175 387 R HN 0.558 nan 8.270 nan 0.000 0.464 388 L N 3.060 124.281 121.223 -0.003 0.000 2.387 388 L HA 0.300 4.640 4.340 -0.000 0.000 0.267 388 L C 0.644 177.514 176.870 -0.001 0.000 1.197 388 L CA -0.265 54.573 54.840 -0.003 0.000 1.070 388 L CB 0.656 42.712 42.059 -0.004 0.000 1.349 388 L HN 0.706 nan 8.230 nan 0.000 0.422 389 G N 0.000 108.800 108.800 0.000 0.000 5.446 389 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 389 G CA 0.000 45.101 45.100 0.002 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925