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 3ow8_1_D DATA FIRST_RESID 5 DATA SEQUENCE YGILFKQEQA HDDAIWSVAW GTNKKENSET VVTGSLDDLV KVWKWRDERL DATA SEQUENCE DLQWSLEGHQ LGVVSVDISH TLPIAASSSL DAHIRLWDLE NGKQIKSIDA DATA SEQUENCE GPVDAWTLAF SPDSQYLATG THVGKVNIFG VESGKKEYSL DTRGKFILSI DATA SEQUENCE AYSPDGKYLA SGAIDGIINI FDIATGKLLH TLEGHAMPIR SLTFSPDSQL DATA SEQUENCE LVTASDDGYI KIYDVQHANL AGTLSGHASW VLNVAFCPDD THFVSSSSDK DATA SEQUENCE SVKVWDVGTR TCVHTFFDHQ DQVWGVKYNG NGSKIVSVGD DQEIHIYDCP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.871 175.900 -0.048 0.000 1.272 5 Y CA 0.000 57.989 58.100 -0.185 0.000 1.940 5 Y CB 0.000 38.012 38.460 -0.746 0.000 1.050 6 G N 0.317 109.313 108.800 0.327 0.000 2.548 6 G HA2 0.686 4.645 3.960 -0.001 0.000 0.301 6 G HA3 0.686 4.645 3.960 -0.001 0.000 0.301 6 G C -2.038 173.062 174.900 0.334 0.000 1.349 6 G CA -0.175 45.124 45.100 0.330 0.000 0.792 6 G HN 1.002 nan 8.290 nan 0.000 0.481 7 I N -0.019 120.704 120.570 0.255 0.000 2.321 7 I HA 0.771 4.940 4.170 -0.001 0.000 0.291 7 I C 0.894 177.081 176.117 0.117 0.000 0.998 7 I CA -0.675 60.726 61.300 0.170 0.000 1.227 7 I CB 0.954 39.001 38.000 0.078 0.000 1.368 7 I HN 0.693 nan 8.210 nan 0.000 0.466 8 L N 4.895 126.193 121.223 0.124 0.000 2.269 8 L HA 0.607 4.946 4.340 -0.001 0.000 0.200 8 L C 0.158 177.202 176.870 0.289 0.000 1.069 8 L CA 1.201 56.168 54.840 0.212 0.000 0.804 8 L CB 0.099 42.331 42.059 0.288 0.000 0.987 8 L HN 0.726 nan 8.230 nan 0.000 0.468 9 F N -0.065 119.916 119.950 0.051 0.000 2.619 9 F HA 0.583 5.108 4.527 -0.002 0.000 0.308 9 F C -0.634 175.141 175.800 -0.041 0.000 1.097 9 F CA -0.267 57.765 58.000 0.053 0.000 0.953 9 F CB 0.942 40.068 39.000 0.210 0.000 1.287 9 F HN -0.266 nan 8.300 nan 0.000 0.446 10 K N 3.301 123.166 120.400 -0.890 0.000 2.507 10 K HA 0.672 4.991 4.320 -0.001 0.000 0.252 10 K C -1.584 174.560 176.600 -0.760 0.000 0.943 10 K CA -0.883 55.083 56.287 -0.534 0.000 0.808 10 K CB 1.669 33.973 32.500 -0.326 0.000 1.142 10 K HN 0.686 nan 8.250 nan 0.000 0.426 11 Q N 1.525 121.118 119.800 -0.344 0.000 2.368 11 Q HA 0.497 4.836 4.340 -0.001 0.000 0.256 11 Q C 0.069 175.987 176.000 -0.136 0.000 0.980 11 Q CA 0.171 55.855 55.803 -0.198 0.000 0.887 11 Q CB 0.963 29.634 28.738 -0.111 0.000 1.221 11 Q HN 0.854 nan 8.270 nan 0.000 0.458 12 E N 3.064 123.207 120.200 -0.096 0.000 2.366 12 E HA 0.244 4.593 4.350 -0.001 0.000 0.266 12 E C -0.277 176.319 176.600 -0.007 0.000 1.051 12 E CA -0.002 56.371 56.400 -0.044 0.000 0.884 12 E CB 0.135 29.814 29.700 -0.034 0.000 1.006 12 E HN 0.794 nan 8.360 nan 0.000 0.417 13 Q N -0.723 119.082 119.800 0.009 0.000 2.453 13 Q HA -0.298 4.042 4.340 -0.001 0.000 0.294 13 Q C 1.462 177.505 176.000 0.071 0.000 1.295 13 Q CA 0.392 56.218 55.803 0.038 0.000 0.853 13 Q CB -2.305 26.452 28.738 0.031 0.000 1.193 13 Q HN 1.097 nan 8.270 nan 0.000 0.461 14 A N 0.029 122.890 122.820 0.068 0.000 1.908 14 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 14 A C 0.833 178.485 177.584 0.113 0.000 1.181 14 A CA 1.428 53.548 52.037 0.139 0.000 0.627 14 A CB -0.026 18.963 19.000 -0.018 0.000 0.818 14 A HN 0.613 nan 8.150 nan 0.000 0.445 15 H N -3.280 115.850 119.070 0.099 0.000 2.869 15 H HA 0.242 4.798 4.556 -0.001 0.000 0.342 15 H C -0.307 175.023 175.328 0.004 0.000 1.250 15 H CA -0.624 55.454 56.048 0.051 0.000 1.217 15 H CB 1.261 31.025 29.762 0.003 0.000 1.917 15 H HN 0.169 nan 8.280 nan 0.000 0.586 16 D N -0.337 120.134 120.400 0.118 0.000 2.305 16 D HA 0.039 4.678 4.640 -0.001 0.000 0.206 16 D C -0.185 176.116 176.300 0.003 0.000 0.974 16 D CA 1.084 55.107 54.000 0.039 0.000 0.871 16 D CB 0.562 41.371 40.800 0.014 0.000 0.947 16 D HN 0.389 nan 8.370 nan 0.000 0.516 17 D N -1.109 119.273 120.400 -0.030 0.000 2.732 17 D HA 0.422 5.061 4.640 -0.001 0.000 0.292 17 D C -0.421 175.771 176.300 -0.179 0.000 1.135 17 D CA -0.792 53.142 54.000 -0.110 0.000 1.071 17 D CB 1.270 41.960 40.800 -0.183 0.000 1.457 17 D HN -0.105 nan 8.370 nan 0.000 0.547 18 A N 0.555 123.230 122.820 -0.242 0.000 2.603 18 A HA 0.103 4.423 4.320 -0.001 0.000 0.235 18 A C 0.317 177.619 177.584 -0.471 0.000 1.035 18 A CA 0.530 52.407 52.037 -0.268 0.000 0.755 18 A CB -0.470 18.385 19.000 -0.242 0.000 0.954 18 A HN 0.382 nan 8.150 nan 0.000 0.511 19 I N 2.584 123.003 120.570 -0.251 0.000 2.304 19 I HA 0.111 4.281 4.170 -0.001 0.000 0.291 19 I C 0.064 176.130 176.117 -0.086 0.000 1.018 19 I CA -0.325 60.809 61.300 -0.277 0.000 1.260 19 I CB 0.976 38.886 38.000 -0.150 0.000 1.390 19 I HN 0.848 nan 8.210 nan 0.000 0.475 20 W N 3.523 124.619 121.300 -0.340 0.000 2.872 20 W HA 0.223 4.883 4.660 -0.001 0.000 0.266 20 W C 0.982 177.404 176.519 -0.161 0.000 1.276 20 W CA -0.083 56.995 57.345 -0.445 0.000 1.471 20 W CB 0.220 29.308 29.460 -0.619 0.000 1.071 20 W HN 0.361 nan 8.180 nan 0.000 0.619 21 S N -0.452 115.305 115.700 0.095 0.000 2.556 21 S HA 0.673 5.143 4.470 -0.001 0.000 0.271 21 S C -1.507 173.142 174.600 0.081 0.000 1.135 21 S CA -0.524 57.731 58.200 0.093 0.000 0.858 21 S CB 1.613 64.845 63.200 0.054 0.000 1.114 21 S HN -0.245 nan 8.310 nan 0.000 0.468 22 V N 2.170 122.149 119.914 0.109 0.000 2.971 22 V HA 0.960 5.080 4.120 -0.001 0.000 0.309 22 V C -0.984 175.201 176.094 0.153 0.000 1.130 22 V CA -0.018 62.347 62.300 0.109 0.000 0.964 22 V CB 1.797 33.663 31.823 0.071 0.000 1.029 22 V HN 1.319 nan 8.190 nan 0.000 0.427 23 A N 5.197 128.118 122.820 0.168 0.000 2.435 23 A HA 0.893 5.212 4.320 -0.001 0.000 0.304 23 A C -1.966 175.774 177.584 0.260 0.000 1.064 23 A CA -0.517 51.657 52.037 0.229 0.000 0.727 23 A CB 1.877 21.020 19.000 0.238 0.000 1.284 23 A HN 1.083 nan 8.150 nan 0.000 0.415 24 W N 2.154 123.536 121.300 0.137 0.000 2.715 24 W HA 0.564 5.224 4.660 -0.001 0.000 0.331 24 W C 0.273 176.871 176.519 0.132 0.000 1.031 24 W CA -0.949 56.469 57.345 0.121 0.000 1.237 24 W CB 1.389 30.898 29.460 0.082 0.000 1.378 24 W HN 1.089 nan 8.180 nan 0.000 0.454 25 G N 1.992 111.142 108.800 0.582 0.000 2.432 25 G HA2 0.307 4.267 3.960 -0.001 0.000 0.239 25 G HA3 0.307 4.267 3.960 -0.001 0.000 0.239 25 G C 0.591 175.650 174.900 0.265 0.000 1.291 25 G CA 0.507 45.823 45.100 0.360 0.000 0.863 25 G HN 0.511 nan 8.290 nan 0.000 0.560 26 T N -1.293 113.349 114.554 0.146 0.000 3.043 26 T HA 0.114 4.463 4.350 -0.001 0.000 0.272 26 T C 0.736 175.470 174.700 0.057 0.000 0.990 26 T CA -0.499 61.636 62.100 0.058 0.000 0.897 26 T CB 0.147 69.048 68.868 0.055 0.000 1.111 26 T HN 0.391 nan 8.240 nan 0.000 0.529 27 N N 2.183 120.929 118.700 0.077 0.000 2.508 27 N HA 0.256 4.996 4.740 -0.001 0.000 0.253 27 N C 1.429 176.978 175.510 0.064 0.000 1.145 27 N CA 0.418 53.504 53.050 0.059 0.000 0.973 27 N CB 1.047 39.566 38.487 0.052 0.000 1.305 27 N HN 0.531 nan 8.380 nan 0.000 0.506 28 K N 2.887 123.318 120.400 0.052 0.000 2.144 28 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 28 K C 2.061 178.697 176.600 0.060 0.000 1.047 28 K CA 2.504 58.824 56.287 0.055 0.000 0.927 28 K CB -1.179 31.344 32.500 0.040 0.000 0.716 28 K HN 0.703 nan 8.250 nan 0.000 0.454 29 K N -0.620 119.810 120.400 0.049 0.000 2.314 29 K HA 0.367 4.687 4.320 -0.001 0.000 0.198 29 K C 2.309 178.940 176.600 0.051 0.000 1.045 29 K CA 1.469 57.783 56.287 0.045 0.000 0.988 29 K CB -0.349 32.170 32.500 0.032 0.000 0.783 29 K HN 0.801 nan 8.250 nan 0.000 0.484 30 E N 1.042 121.277 120.200 0.059 0.000 2.367 30 E HA 0.045 4.394 4.350 -0.001 0.000 0.204 30 E C 1.080 177.731 176.600 0.085 0.000 0.840 30 E CA 0.758 57.194 56.400 0.059 0.000 1.051 30 E CB 0.152 29.876 29.700 0.041 0.000 1.051 30 E HN 0.748 nan 8.360 nan 0.000 0.509 31 N N -0.776 117.990 118.700 0.110 0.000 2.361 31 N HA 0.007 4.746 4.740 -0.001 0.000 0.253 31 N C 0.981 176.627 175.510 0.226 0.000 1.413 31 N CA 0.799 53.942 53.050 0.155 0.000 0.821 31 N CB -0.237 38.338 38.487 0.146 0.000 1.380 31 N HN 0.185 nan 8.380 nan 0.000 0.493 32 S N 0.035 115.861 115.700 0.210 0.000 2.442 32 S HA -0.112 4.357 4.470 -0.001 0.000 0.236 32 S C 1.116 175.998 174.600 0.469 0.000 1.007 32 S CA 0.811 59.169 58.200 0.263 0.000 0.965 32 S CB -0.334 62.966 63.200 0.166 0.000 0.773 32 S HN 0.447 nan 8.310 nan 0.000 0.504 33 E N 0.959 121.393 120.200 0.390 0.000 2.479 33 E HA 0.108 4.458 4.350 -0.001 0.000 0.193 33 E C -0.416 176.387 176.600 0.338 0.000 1.049 33 E CA 0.075 56.734 56.400 0.431 0.000 0.870 33 E CB 0.303 30.156 29.700 0.254 0.000 0.944 33 E HN 0.383 nan 8.360 nan 0.000 0.492 34 T N 1.316 116.055 114.554 0.307 0.000 2.744 34 T HA 0.334 4.683 4.350 -0.001 0.000 0.291 34 T C -0.353 174.382 174.700 0.058 0.000 0.957 34 T CA -0.365 61.844 62.100 0.181 0.000 1.002 34 T CB 1.771 70.755 68.868 0.193 0.000 0.919 34 T HN -0.212 nan 8.240 nan 0.000 0.468 35 V N 4.500 124.386 119.914 -0.048 0.000 2.495 35 V HA 0.527 4.646 4.120 -0.001 0.000 0.298 35 V C -0.222 175.963 176.094 0.152 0.000 1.031 35 V CA -0.720 61.495 62.300 -0.142 0.000 0.871 35 V CB 1.930 33.481 31.823 -0.454 0.000 0.988 35 V HN 0.678 nan 8.190 nan 0.000 0.432 36 V N 3.910 123.922 119.914 0.164 0.000 2.628 36 V HA 0.761 4.880 4.120 -0.001 0.000 0.306 36 V C 0.119 176.347 176.094 0.224 0.000 1.045 36 V CA -0.417 62.016 62.300 0.222 0.000 0.905 36 V CB 2.323 34.253 31.823 0.178 0.000 0.997 36 V HN 1.024 nan 8.190 nan 0.000 0.436 37 T N 0.563 115.294 114.554 0.295 0.000 2.893 37 T HA 0.839 5.189 4.350 -0.001 0.000 0.291 37 T C -0.202 174.583 174.700 0.142 0.000 1.028 37 T CA -0.625 61.618 62.100 0.238 0.000 0.995 37 T CB 2.012 71.123 68.868 0.405 0.000 1.051 37 T HN 1.034 nan 8.240 nan 0.000 0.470 38 G N 0.061 108.851 108.800 -0.018 0.000 2.566 38 G HA2 0.616 4.576 3.960 -0.001 0.000 0.311 38 G HA3 0.616 4.576 3.960 -0.001 0.000 0.311 38 G C -1.059 173.654 174.900 -0.311 0.000 1.322 38 G CA -0.708 44.325 45.100 -0.113 0.000 0.969 38 G HN 0.931 nan 8.290 nan 0.000 0.490 39 S N 1.060 116.506 115.700 -0.424 0.000 2.627 39 S HA 0.404 4.873 4.470 -0.001 0.000 0.283 39 S C 0.613 174.843 174.600 -0.617 0.000 1.127 39 S CA -0.630 57.193 58.200 -0.628 0.000 0.863 39 S CB 1.694 64.364 63.200 -0.883 0.000 1.121 39 S HN 0.722 nan 8.310 nan 0.000 0.479 40 L N 2.366 123.039 121.223 -0.916 0.000 2.465 40 L HA 0.164 4.503 4.340 -0.001 0.000 0.224 40 L C 1.473 178.083 176.870 -0.435 0.000 1.145 40 L CA 1.978 56.258 54.840 -0.934 0.000 0.834 40 L CB -0.733 40.576 42.059 -1.251 0.000 0.944 40 L HN 0.857 nan 8.230 nan 0.000 0.451 41 D N -2.426 117.798 120.400 -0.293 0.000 2.363 41 D HA -0.118 4.521 4.640 -0.001 0.000 0.226 41 D C 0.269 176.524 176.300 -0.075 0.000 1.020 41 D CA 0.737 54.662 54.000 -0.125 0.000 0.892 41 D CB -0.181 40.601 40.800 -0.029 0.000 0.900 41 D HN 0.373 nan 8.370 nan 0.000 0.531 42 D N -1.399 118.936 120.400 -0.109 0.000 2.876 42 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 42 D C -0.201 176.124 176.300 0.042 0.000 1.014 42 D CA 0.428 54.413 54.000 -0.024 0.000 1.012 42 D CB -1.385 39.424 40.800 0.016 0.000 1.080 42 D HN 0.358 nan 8.370 nan 0.000 0.438 43 L N 0.810 122.050 121.223 0.029 0.000 2.322 43 L HA 0.560 4.899 4.340 -0.001 0.000 0.279 43 L C 0.483 177.391 176.870 0.064 0.000 1.036 43 L CA -0.934 53.935 54.840 0.048 0.000 0.807 43 L CB 1.917 44.014 42.059 0.062 0.000 1.226 43 L HN -0.266 nan 8.230 nan 0.000 0.433 44 V N 2.897 122.783 119.914 -0.047 0.000 2.427 44 V HA 0.343 4.463 4.120 -0.001 0.000 0.286 44 V C -0.056 175.968 176.094 -0.118 0.000 1.034 44 V CA -0.715 61.535 62.300 -0.084 0.000 0.893 44 V CB 1.503 33.146 31.823 -0.300 0.000 0.982 44 V HN 0.652 nan 8.190 nan 0.000 0.452 45 K N 3.216 123.637 120.400 0.036 0.000 2.270 45 K HA 0.716 5.035 4.320 -0.001 0.000 0.255 45 K C -1.280 175.198 176.600 -0.203 0.000 0.936 45 K CA -0.702 55.467 56.287 -0.196 0.000 0.809 45 K CB 2.433 34.718 32.500 -0.359 0.000 1.131 45 K HN 0.445 nan 8.250 nan 0.000 0.427 46 V N 2.888 122.603 119.914 -0.332 0.000 2.398 46 V HA 0.398 4.518 4.120 -0.001 0.000 0.286 46 V C -1.017 174.855 176.094 -0.369 0.000 1.026 46 V CA -0.779 61.433 62.300 -0.146 0.000 0.868 46 V CB 0.422 32.299 31.823 0.091 0.000 0.982 46 V HN 0.669 nan 8.190 nan 0.000 0.443 47 W N 3.133 124.409 121.300 -0.041 0.000 2.781 47 W HA 0.729 5.388 4.660 -0.002 0.000 0.345 47 W C -0.186 176.292 176.519 -0.070 0.000 1.085 47 W CA -0.972 56.326 57.345 -0.078 0.000 1.198 47 W CB 1.707 31.113 29.460 -0.090 0.000 1.423 47 W HN 0.326 nan 8.180 nan 0.000 0.532 48 K N 2.314 122.812 120.400 0.163 0.000 2.394 48 K HA 0.212 4.531 4.320 -0.001 0.000 0.260 48 K C -1.232 175.442 176.600 0.124 0.000 0.967 48 K CA -0.510 55.834 56.287 0.094 0.000 0.855 48 K CB 0.716 33.211 32.500 -0.008 0.000 1.101 48 K HN 0.585 nan 8.250 nan 0.000 0.433 49 W N 7.374 128.651 121.300 -0.037 0.000 2.358 49 W HA 0.452 5.112 4.660 -0.001 0.000 0.307 49 W C -0.917 175.610 176.519 0.012 0.000 1.203 49 W CA -0.600 56.722 57.345 -0.040 0.000 1.279 49 W CB 0.657 30.142 29.460 0.043 0.000 1.264 49 W HN 0.627 nan 8.180 nan 0.000 0.474 50 R N 5.641 125.770 120.500 -0.618 0.000 2.579 50 R HA 0.053 4.393 4.340 -0.001 0.000 0.260 50 R C -0.508 175.438 176.300 -0.591 0.000 1.103 50 R CA -0.397 55.414 56.100 -0.482 0.000 0.942 50 R CB 0.825 30.990 30.300 -0.225 0.000 1.251 50 R HN 0.601 nan 8.270 nan 0.000 0.450 51 D N 2.752 122.874 120.400 -0.463 0.000 2.837 51 D HA -0.247 4.393 4.640 -0.001 0.000 0.230 51 D C 0.106 176.129 176.300 -0.461 0.000 1.152 51 D CA 1.943 55.728 54.000 -0.358 0.000 0.736 51 D CB -1.006 39.647 40.800 -0.245 0.000 1.084 51 D HN 0.994 nan 8.370 nan 0.000 0.429 52 E N -2.228 117.522 120.200 -0.750 0.000 3.181 52 E HA -0.319 4.030 4.350 -0.001 0.000 0.293 52 E C 0.480 176.592 176.600 -0.814 0.000 0.936 52 E CA 2.116 58.096 56.400 -0.699 0.000 0.975 52 E CB -2.226 27.348 29.700 -0.210 0.000 1.496 52 E HN 1.006 nan 8.360 nan 0.000 0.429 53 R N -1.961 117.853 120.500 -1.144 0.000 2.781 53 R HA 0.887 5.226 4.340 -0.001 0.000 0.269 53 R C -0.932 174.848 176.300 -0.866 0.000 1.025 53 R CA -1.104 54.278 56.100 -1.196 0.000 0.914 53 R CB 1.127 30.859 30.300 -0.947 0.000 1.236 53 R HN 0.367 nan 8.270 nan 0.000 0.465 54 L N 1.307 122.032 121.223 -0.831 0.000 2.307 54 L HA 0.520 4.859 4.340 -0.001 0.000 0.284 54 L C -1.290 175.568 176.870 -0.020 0.000 1.023 54 L CA -0.025 54.719 54.840 -0.160 0.000 0.810 54 L CB 1.579 43.636 42.059 -0.004 0.000 1.231 54 L HN 0.629 nan 8.230 nan 0.000 0.423 55 D N 3.258 123.731 120.400 0.121 0.000 2.671 55 D HA 0.300 4.939 4.640 -0.001 0.000 0.232 55 D C -1.036 175.373 176.300 0.182 0.000 1.114 55 D CA -0.425 53.664 54.000 0.148 0.000 0.858 55 D CB 2.698 43.485 40.800 -0.021 0.000 1.544 55 D HN 0.304 nan 8.370 nan 0.000 0.471 56 L N 2.059 123.293 121.223 0.017 0.000 2.410 56 L HA 0.124 4.463 4.340 -0.001 0.000 0.273 56 L C 1.208 177.820 176.870 -0.430 0.000 1.144 56 L CA 0.803 55.352 54.840 -0.485 0.000 0.863 56 L CB 0.858 42.536 42.059 -0.635 0.000 1.140 56 L HN 0.475 nan 8.230 nan 0.000 0.463 57 Q N 3.809 123.291 119.800 -0.530 0.000 2.389 57 Q HA 0.176 4.515 4.340 -0.001 0.000 0.201 57 Q C -0.714 174.760 176.000 -0.877 0.000 0.956 57 Q CA 0.382 55.771 55.803 -0.689 0.000 0.871 57 Q CB 0.293 28.669 28.738 -0.603 0.000 0.990 57 Q HN 0.715 nan 8.270 nan 0.000 0.554 58 W N -0.161 120.944 121.300 -0.324 0.000 2.950 58 W HA 0.528 5.187 4.660 -0.000 0.000 0.340 58 W C -0.910 175.372 176.519 -0.395 0.000 1.139 58 W CA -1.038 56.129 57.345 -0.297 0.000 1.188 58 W CB 2.023 31.348 29.460 -0.225 0.000 1.426 58 W HN -0.187 nan 8.180 nan 0.000 0.531 59 S N 2.735 118.412 115.700 -0.038 0.000 2.669 59 S HA 0.555 5.024 4.470 -0.001 0.000 0.315 59 S C -1.037 173.462 174.600 -0.168 0.000 1.106 59 S CA -0.563 57.537 58.200 -0.166 0.000 1.107 59 S CB -0.127 62.979 63.200 -0.157 0.000 0.990 59 S HN 0.436 nan 8.310 nan 0.000 0.471 60 L N 5.081 126.112 121.223 -0.321 0.000 2.259 60 L HA 0.489 4.828 4.340 -0.001 0.000 0.288 60 L C 0.268 176.907 176.870 -0.385 0.000 1.051 60 L CA -0.396 54.112 54.840 -0.552 0.000 0.824 60 L CB 0.829 42.092 42.059 -1.328 0.000 1.206 60 L HN 0.570 nan 8.230 nan 0.000 0.429 61 E N 1.872 121.989 120.200 -0.139 0.000 2.266 61 E HA 0.586 4.936 4.350 -0.001 0.000 0.277 61 E C 0.602 177.278 176.600 0.127 0.000 1.018 61 E CA -0.012 56.384 56.400 -0.007 0.000 0.840 61 E CB 2.051 31.749 29.700 -0.004 0.000 1.082 61 E HN 0.784 nan 8.360 nan 0.000 0.395 62 G N 1.952 110.813 108.800 0.103 0.000 3.758 62 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.206 62 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.206 62 G C -0.120 174.734 174.900 -0.076 0.000 0.946 62 G CA -0.571 44.549 45.100 0.033 0.000 0.885 62 G HN 0.506 nan 8.290 nan 0.000 0.392 63 H N 1.215 120.338 119.070 0.088 0.000 2.848 63 H HA 0.300 4.855 4.556 -0.001 0.000 0.341 63 H C 1.005 176.331 175.328 -0.003 0.000 1.060 63 H CA 0.805 56.869 56.048 0.028 0.000 1.444 63 H CB 1.453 31.254 29.762 0.066 0.000 1.446 63 H HN 0.377 nan 8.280 nan 0.000 0.583 64 Q N 1.904 121.777 119.800 0.122 0.000 2.378 64 Q HA 0.282 4.622 4.340 -0.001 0.000 0.216 64 Q C 0.126 176.168 176.000 0.071 0.000 0.892 64 Q CA 0.321 56.162 55.803 0.064 0.000 0.931 64 Q CB 0.955 29.714 28.738 0.034 0.000 1.086 64 Q HN 0.447 nan 8.270 nan 0.000 0.528 65 L N -1.495 119.783 121.223 0.091 0.000 2.250 65 L HA 0.577 4.917 4.340 -0.001 0.000 0.252 65 L C 0.353 177.234 176.870 0.018 0.000 1.054 65 L CA -1.406 53.473 54.840 0.065 0.000 0.856 65 L CB 1.148 43.270 42.059 0.105 0.000 1.443 65 L HN -0.004 nan 8.230 nan 0.000 0.427 66 G N 0.068 108.856 108.800 -0.019 0.000 2.559 66 G HA2 0.337 4.296 3.960 -0.001 0.000 0.235 66 G HA3 0.337 4.296 3.960 -0.001 0.000 0.235 66 G C -0.511 174.331 174.900 -0.096 0.000 1.266 66 G CA -0.265 44.740 45.100 -0.158 0.000 0.847 66 G HN 0.217 nan 8.290 nan 0.000 0.583 67 V N 2.233 122.031 119.914 -0.193 0.000 2.364 67 V HA 0.152 4.271 4.120 -0.001 0.000 0.272 67 V C 1.282 177.365 176.094 -0.019 0.000 1.036 67 V CA -0.194 61.984 62.300 -0.203 0.000 0.880 67 V CB 1.244 32.928 31.823 -0.232 0.000 0.991 67 V HN 0.774 nan 8.190 nan 0.000 0.460 68 V N 1.657 121.491 119.914 -0.134 0.000 3.608 68 V HA 0.366 4.486 4.120 -0.001 0.000 0.269 68 V C 0.648 176.585 176.094 -0.261 0.000 1.245 68 V CA 0.739 62.886 62.300 -0.255 0.000 1.138 68 V CB 0.338 31.667 31.823 -0.823 0.000 0.841 68 V HN 0.769 nan 8.190 nan 0.000 0.451 69 S N 0.054 115.649 115.700 -0.175 0.000 2.560 69 S HA 0.628 5.098 4.470 -0.001 0.000 0.283 69 S C -1.091 173.502 174.600 -0.012 0.000 1.141 69 S CA 0.078 58.219 58.200 -0.097 0.000 0.902 69 S CB 1.511 64.620 63.200 -0.153 0.000 1.104 69 S HN 1.598 nan 8.310 nan 0.000 0.454 70 V N 0.866 120.814 119.914 0.057 0.000 3.040 70 V HA 1.019 5.138 4.120 -0.001 0.000 0.312 70 V C -1.275 174.918 176.094 0.165 0.000 1.115 70 V CA -0.577 61.797 62.300 0.123 0.000 0.998 70 V CB 1.967 33.870 31.823 0.134 0.000 1.042 70 V HN 0.929 nan 8.190 nan 0.000 0.433 71 D N 0.513 121.052 120.400 0.232 0.000 2.648 71 D HA 0.619 5.259 4.640 -0.001 0.000 0.244 71 D C -1.566 175.007 176.300 0.454 0.000 1.244 71 D CA -0.311 53.879 54.000 0.316 0.000 0.772 71 D CB 2.194 43.173 40.800 0.298 0.000 1.379 71 D HN 0.828 nan 8.370 nan 0.000 0.428 72 I N 1.158 121.982 120.570 0.424 0.000 2.509 72 I HA 0.306 4.475 4.170 -0.001 0.000 0.293 72 I C 0.308 176.502 176.117 0.128 0.000 1.020 72 I CA -0.966 60.518 61.300 0.306 0.000 1.088 72 I CB 1.996 40.136 38.000 0.234 0.000 1.267 72 I HN 0.252 nan 8.210 nan 0.000 0.430 73 S N 3.370 118.894 115.700 -0.294 0.000 2.560 73 S HA 0.107 4.577 4.470 -0.001 0.000 0.284 73 S C 1.383 175.871 174.600 -0.187 0.000 1.327 73 S CA 0.764 58.594 58.200 -0.617 0.000 1.055 73 S CB 0.635 63.343 63.200 -0.820 0.000 0.868 73 S HN 0.734 nan 8.310 nan 0.000 0.506 74 H N 2.117 121.111 119.070 -0.128 0.000 2.363 74 H HA 0.002 4.557 4.556 -0.001 0.000 0.301 74 H C 2.304 177.607 175.328 -0.043 0.000 1.074 74 H CA 1.948 57.977 56.048 -0.032 0.000 1.354 74 H CB -0.876 28.883 29.762 -0.004 0.000 1.397 74 H HN 0.861 nan 8.280 nan 0.000 0.516 75 T N -2.560 111.942 114.554 -0.086 0.000 3.014 75 T HA 0.415 4.764 4.350 -0.001 0.000 0.250 75 T C 0.474 175.133 174.700 -0.068 0.000 1.060 75 T CA 0.093 62.156 62.100 -0.062 0.000 1.040 75 T CB 0.132 68.963 68.868 -0.062 0.000 0.971 75 T HN 0.352 nan 8.240 nan 0.000 0.497 76 L N 1.390 122.547 121.223 -0.111 0.000 2.341 76 L HA 0.526 4.866 4.340 -0.001 0.000 0.267 76 L C -2.593 174.238 176.870 -0.065 0.000 1.009 76 L CA -2.934 51.851 54.840 -0.091 0.000 0.819 76 L CB 2.180 44.163 42.059 -0.126 0.000 1.323 76 L HN -0.231 nan 8.230 nan 0.000 0.425 77 P HA 0.225 nan 4.420 nan 0.000 0.220 77 P C -0.988 176.336 177.300 0.040 0.000 1.806 77 P CA 0.130 63.246 63.100 0.026 0.000 0.976 77 P CB -0.575 31.150 31.700 0.043 0.000 1.952 78 I N -2.572 118.011 120.570 0.021 0.000 2.802 78 I HA 0.922 5.091 4.170 -0.001 0.000 0.298 78 I C -1.420 174.800 176.117 0.171 0.000 1.176 78 I CA -1.610 59.743 61.300 0.088 0.000 1.025 78 I CB 2.652 40.688 38.000 0.059 0.000 1.243 78 I HN -0.064 nan 8.210 nan 0.000 0.424 79 A N 3.404 126.426 122.820 0.335 0.000 2.384 79 A HA 0.998 5.318 4.320 -0.001 0.000 0.312 79 A C -0.737 177.180 177.584 0.554 0.000 1.113 79 A CA -0.470 51.849 52.037 0.471 0.000 0.779 79 A CB 1.708 20.942 19.000 0.391 0.000 1.307 79 A HN 1.299 nan 8.150 nan 0.000 0.436 80 A N 0.426 123.541 122.820 0.491 0.000 2.401 80 A HA 0.897 5.216 4.320 -0.001 0.000 0.310 80 A C -0.164 177.588 177.584 0.280 0.000 1.075 80 A CA 0.079 52.268 52.037 0.253 0.000 0.746 80 A CB 1.278 20.198 19.000 -0.134 0.000 1.277 80 A HN 2.205 nan 8.150 nan 0.000 0.425 81 S N 0.175 116.057 115.700 0.303 0.000 2.541 81 S HA 0.846 5.316 4.470 -0.001 0.000 0.271 81 S C -0.591 174.126 174.600 0.195 0.000 1.133 81 S CA -0.058 58.312 58.200 0.285 0.000 0.876 81 S CB 1.479 64.975 63.200 0.493 0.000 1.105 81 S HN 1.872 nan 8.310 nan 0.000 0.470 82 S N 0.674 116.364 115.700 -0.017 0.000 2.542 82 S HA 0.917 5.387 4.470 -0.001 0.000 0.293 82 S C -0.377 174.052 174.600 -0.286 0.000 1.089 82 S CA -0.578 57.577 58.200 -0.076 0.000 0.961 82 S CB 1.431 64.587 63.200 -0.073 0.000 1.062 82 S HN 1.542 nan 8.310 nan 0.000 0.483 83 S N 1.349 116.922 115.700 -0.212 0.000 2.709 83 S HA 0.567 5.036 4.470 -0.001 0.000 0.302 83 S C 0.917 175.516 174.600 -0.001 0.000 1.127 83 S CA -1.192 56.892 58.200 -0.192 0.000 0.905 83 S CB 0.322 63.402 63.200 -0.201 0.000 1.151 83 S HN 0.624 nan 8.310 nan 0.000 0.510 84 L N 0.781 122.049 121.223 0.075 0.000 2.137 84 L HA -0.163 4.177 4.340 -0.001 0.000 0.213 84 L C 1.676 178.726 176.870 0.300 0.000 1.085 84 L CA 1.855 56.845 54.840 0.251 0.000 0.760 84 L CB -0.824 41.402 42.059 0.279 0.000 0.893 84 L HN 0.829 nan 8.230 nan 0.000 0.434 85 D N 0.119 120.651 120.400 0.221 0.000 2.324 85 D HA 0.070 4.710 4.640 -0.001 0.000 0.235 85 D C 1.032 177.445 176.300 0.189 0.000 1.095 85 D CA 0.634 54.759 54.000 0.207 0.000 0.871 85 D CB -0.102 40.819 40.800 0.201 0.000 0.906 85 D HN 0.209 nan 8.370 nan 0.000 0.522 86 A N -0.135 122.809 122.820 0.206 0.000 2.846 86 A HA -0.273 4.046 4.320 -0.001 0.000 0.287 86 A C -0.337 177.284 177.584 0.061 0.000 1.469 86 A CA 0.829 52.952 52.037 0.144 0.000 0.757 86 A CB -2.973 16.069 19.000 0.071 0.000 1.033 86 A HN 0.707 nan 8.150 nan 0.000 0.516 87 H N -1.380 117.733 119.070 0.071 0.000 2.481 87 H HA 0.715 5.271 4.556 -0.001 0.000 0.333 87 H C -0.055 175.321 175.328 0.079 0.000 1.066 87 H CA -0.587 55.489 56.048 0.047 0.000 1.209 87 H CB 0.864 30.681 29.762 0.091 0.000 1.445 87 H HN 0.433 nan 8.280 nan 0.000 0.488 88 I N 4.964 125.588 120.570 0.091 0.000 2.377 88 I HA 0.403 4.573 4.170 -0.001 0.000 0.293 88 I C -0.282 175.814 176.117 -0.036 0.000 0.987 88 I CA -0.594 60.711 61.300 0.010 0.000 1.185 88 I CB 1.473 39.333 38.000 -0.232 0.000 1.341 88 I HN 0.470 nan 8.210 nan 0.000 0.455 89 R N 6.322 126.781 120.500 -0.068 0.000 2.561 89 R HA 0.650 4.990 4.340 -0.001 0.000 0.297 89 R C -1.346 174.634 176.300 -0.534 0.000 0.969 89 R CA -0.855 54.991 56.100 -0.423 0.000 0.879 89 R CB 2.338 32.210 30.300 -0.713 0.000 1.178 89 R HN 0.497 nan 8.270 nan 0.000 0.445 90 L N 2.700 123.581 121.223 -0.570 0.000 2.295 90 L HA 0.476 4.816 4.340 -0.001 0.000 0.285 90 L C -0.909 175.648 176.870 -0.523 0.000 1.035 90 L CA -0.504 54.125 54.840 -0.352 0.000 0.806 90 L CB 0.888 42.872 42.059 -0.125 0.000 1.214 90 L HN 0.454 nan 8.230 nan 0.000 0.426 91 W N 1.700 123.027 121.300 0.044 0.000 2.632 91 W HA 0.289 4.949 4.660 -0.000 0.000 0.328 91 W C -0.125 176.381 176.519 -0.022 0.000 1.044 91 W CA -0.605 56.732 57.345 -0.012 0.000 1.225 91 W CB 1.172 30.629 29.460 -0.005 0.000 1.396 91 W HN 0.315 nan 8.180 nan 0.000 0.499 92 D N 3.041 123.529 120.400 0.147 0.000 2.336 92 D HA 0.105 4.745 4.640 -0.001 0.000 0.249 92 D C 0.593 176.893 176.300 0.000 0.000 1.213 92 D CA 0.177 54.202 54.000 0.042 0.000 0.870 92 D CB 1.034 41.816 40.800 -0.030 0.000 1.076 92 D HN 0.462 nan 8.370 nan 0.000 0.483 93 L N 3.175 124.438 121.223 0.068 0.000 2.395 93 L HA -0.011 4.329 4.340 -0.001 0.000 0.218 93 L C 2.525 179.504 176.870 0.182 0.000 1.130 93 L CA 0.982 55.890 54.840 0.114 0.000 0.826 93 L CB -0.310 41.850 42.059 0.170 0.000 0.941 93 L HN 0.517 nan 8.230 nan 0.000 0.451 94 E N 1.602 121.868 120.200 0.110 0.000 2.107 94 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 94 E C 1.453 178.172 176.600 0.199 0.000 0.982 94 E CA 1.441 57.942 56.400 0.169 0.000 0.809 94 E CB -0.564 29.192 29.700 0.092 0.000 0.756 94 E HN 0.768 nan 8.360 nan 0.000 0.459 95 N N -2.389 116.248 118.700 -0.104 0.000 2.160 95 N HA 0.292 5.031 4.740 -0.001 0.000 0.226 95 N C 1.089 175.829 175.510 -1.283 0.000 1.256 95 N CA 0.496 53.321 53.050 -0.376 0.000 0.890 95 N CB 0.574 38.957 38.487 -0.174 0.000 1.116 95 N HN 0.647 nan 8.380 nan 0.000 0.517 96 G N 0.362 108.275 108.800 -1.478 0.000 2.314 96 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.292 96 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.292 96 G C -0.602 173.914 174.900 -0.641 0.000 1.059 96 G CA 0.470 44.646 45.100 -1.539 0.000 0.982 96 G HN 0.516 nan 8.290 nan 0.000 0.505 97 K N -0.892 119.332 120.400 -0.294 0.000 2.443 97 K HA 0.488 4.807 4.320 -0.001 0.000 0.251 97 K C 0.112 176.775 176.600 0.104 0.000 0.972 97 K CA -0.884 55.364 56.287 -0.066 0.000 0.833 97 K CB 1.792 34.217 32.500 -0.124 0.000 1.317 97 K HN 0.211 nan 8.250 nan 0.000 0.441 98 Q N 2.139 121.981 119.800 0.070 0.000 2.296 98 Q HA 0.118 4.457 4.340 -0.001 0.000 0.262 98 Q C 0.291 176.170 176.000 -0.202 0.000 0.981 98 Q CA 0.066 55.733 55.803 -0.227 0.000 0.905 98 Q CB 0.624 29.118 28.738 -0.407 0.000 1.186 98 Q HN 0.601 nan 8.270 nan 0.000 0.399 99 I N 3.427 123.861 120.570 -0.227 0.000 2.206 99 I HA -0.130 4.039 4.170 -0.001 0.000 0.239 99 I C 0.747 176.760 176.117 -0.172 0.000 1.078 99 I CA 1.237 62.446 61.300 -0.151 0.000 1.367 99 I CB -0.056 37.881 38.000 -0.106 0.000 1.078 99 I HN 0.648 nan 8.210 nan 0.000 0.413 100 K N -0.595 119.665 120.400 -0.233 0.000 2.428 100 K HA 0.594 4.914 4.320 -0.001 0.000 0.279 100 K C -0.965 175.476 176.600 -0.264 0.000 1.041 100 K CA -0.783 55.384 56.287 -0.199 0.000 0.887 100 K CB 2.009 34.433 32.500 -0.128 0.000 1.535 100 K HN -0.104 nan 8.250 nan 0.000 0.417 101 S N 0.379 115.970 115.700 -0.182 0.000 2.603 101 S HA 0.504 4.973 4.470 -0.001 0.000 0.274 101 S C -1.525 173.018 174.600 -0.094 0.000 1.168 101 S CA -0.829 57.284 58.200 -0.145 0.000 0.963 101 S CB 0.591 63.725 63.200 -0.111 0.000 1.078 101 S HN 0.550 nan 8.310 nan 0.000 0.477 102 I N 3.686 124.175 120.570 -0.135 0.000 2.382 102 I HA 0.333 4.502 4.170 -0.001 0.000 0.285 102 I C -0.591 175.294 176.117 -0.387 0.000 1.007 102 I CA -0.609 60.543 61.300 -0.247 0.000 1.142 102 I CB 1.607 39.355 38.000 -0.420 0.000 1.289 102 I HN 0.553 nan 8.210 nan 0.000 0.453 103 D N 6.304 126.423 120.400 -0.468 0.000 2.453 103 D HA 0.272 4.912 4.640 -0.001 0.000 0.223 103 D C 0.562 176.655 176.300 -0.346 0.000 1.183 103 D CA -0.019 53.535 54.000 -0.744 0.000 0.933 103 D CB 1.210 41.676 40.800 -0.556 0.000 1.038 103 D HN 0.640 nan 8.370 nan 0.000 0.513 104 A N 3.206 125.855 122.820 -0.286 0.000 2.640 104 A HA 0.483 4.803 4.320 -0.001 0.000 0.282 104 A C 1.031 178.572 177.584 -0.072 0.000 1.357 104 A CA -0.307 51.675 52.037 -0.091 0.000 0.946 104 A CB -0.102 18.887 19.000 -0.018 0.000 1.065 104 A HN 0.455 nan 8.150 nan 0.000 0.541 105 G N 0.149 108.882 108.800 -0.112 0.000 2.476 105 G HA2 0.455 4.414 3.960 -0.001 0.000 0.269 105 G HA3 0.455 4.414 3.960 -0.001 0.000 0.269 105 G C -0.780 174.075 174.900 -0.075 0.000 1.195 105 G CA -0.812 44.243 45.100 -0.074 0.000 0.843 105 G HN 0.227 nan 8.290 nan 0.000 0.545 106 P HA 0.019 nan 4.420 nan 0.000 0.224 106 P C 1.418 178.546 177.300 -0.288 0.000 1.159 106 P CA 0.781 63.812 63.100 -0.115 0.000 0.824 106 P CB 0.282 31.930 31.700 -0.086 0.000 0.833 107 V N -3.979 115.724 119.914 -0.352 0.000 3.643 107 V HA 0.288 4.408 4.120 -0.001 0.000 0.280 107 V C 0.767 176.599 176.094 -0.437 0.000 1.351 107 V CA 0.403 62.295 62.300 -0.680 0.000 1.073 107 V CB -0.704 30.873 31.823 -0.408 0.000 0.863 107 V HN -0.206 nan 8.190 nan 0.000 0.436 108 D N 2.153 122.451 120.400 -0.171 0.000 2.336 108 D HA 0.624 5.263 4.640 -0.001 0.000 0.228 108 D C 0.549 176.931 176.300 0.137 0.000 1.120 108 D CA 1.018 55.014 54.000 -0.006 0.000 0.839 108 D CB 0.706 41.528 40.800 0.038 0.000 0.932 108 D HN 0.712 nan 8.370 nan 0.000 0.509 109 A N -0.693 122.226 122.820 0.165 0.000 2.589 109 A HA 0.508 4.827 4.320 -0.001 0.000 0.296 109 A C -0.993 176.892 177.584 0.502 0.000 1.062 109 A CA -0.931 51.273 52.037 0.279 0.000 0.686 109 A CB 1.097 20.198 19.000 0.167 0.000 1.282 109 A HN 0.187 nan 8.150 nan 0.000 0.404 110 W N 1.168 122.596 121.300 0.212 0.000 4.487 110 W HA 0.210 4.869 4.660 -0.001 0.000 0.172 110 W C 0.093 176.688 176.519 0.127 0.000 3.458 110 W CA 0.984 58.460 57.345 0.218 0.000 1.177 110 W CB -0.065 29.569 29.460 0.290 0.000 2.106 110 W HN 0.957 nan 8.180 nan 0.000 0.360 111 T N 1.237 115.806 114.554 0.024 0.000 2.934 111 T HA 0.647 4.996 4.350 -0.001 0.000 0.283 111 T C -0.499 174.223 174.700 0.036 0.000 1.005 111 T CA -0.507 61.540 62.100 -0.088 0.000 1.041 111 T CB 2.078 70.930 68.868 -0.028 0.000 1.042 111 T HN 0.127 nan 8.240 nan 0.000 0.505 112 L N 0.994 122.224 121.223 0.011 0.000 2.334 112 L HA 0.790 5.129 4.340 -0.001 0.000 0.273 112 L C -0.165 176.743 176.870 0.063 0.000 1.013 112 L CA -1.268 53.582 54.840 0.017 0.000 0.816 112 L CB 1.906 43.937 42.059 -0.045 0.000 1.278 112 L HN 1.025 nan 8.230 nan 0.000 0.431 113 A N 2.043 124.917 122.820 0.091 0.000 2.488 113 A HA 0.684 5.004 4.320 -0.001 0.000 0.298 113 A C -1.272 176.460 177.584 0.247 0.000 1.044 113 A CA -0.451 51.712 52.037 0.210 0.000 0.693 113 A CB 0.954 20.140 19.000 0.310 0.000 1.272 113 A HN 0.418 nan 8.150 nan 0.000 0.402 114 F N 2.024 122.130 119.950 0.260 0.000 2.429 114 F HA 0.374 4.901 4.527 -0.001 0.000 0.348 114 F C 1.667 177.473 175.800 0.010 0.000 1.109 114 F CA 0.802 58.899 58.000 0.163 0.000 1.232 114 F CB 1.255 40.315 39.000 0.101 0.000 1.157 114 F HN 0.672 nan 8.300 nan 0.000 0.564 115 S N 3.397 119.075 115.700 -0.036 0.000 2.576 115 S HA 0.133 4.602 4.470 -0.001 0.000 0.272 115 S C -1.843 172.614 174.600 -0.238 0.000 1.352 115 S CA -1.014 56.775 58.200 -0.686 0.000 1.021 115 S CB 0.810 63.767 63.200 -0.405 0.000 0.887 115 S HN 0.408 nan 8.310 nan 0.000 0.542 116 P HA -0.170 nan 4.420 nan 0.000 0.216 116 P C 0.809 178.075 177.300 -0.057 0.000 1.154 116 P CA 1.803 64.852 63.100 -0.086 0.000 0.865 116 P CB -0.150 31.503 31.700 -0.077 0.000 0.789 117 D N -2.828 117.534 120.400 -0.063 0.000 2.340 117 D HA 0.055 4.695 4.640 -0.001 0.000 0.217 117 D C 0.214 176.473 176.300 -0.069 0.000 1.081 117 D CA 0.017 53.984 54.000 -0.055 0.000 0.842 117 D CB -0.643 40.131 40.800 -0.042 0.000 0.934 117 D HN -0.108 nan 8.370 nan 0.000 0.511 118 S N -2.029 113.645 115.700 -0.042 0.000 3.358 118 S HA -0.305 4.164 4.470 -0.001 0.000 0.309 118 S C 1.554 176.158 174.600 0.007 0.000 1.247 118 S CA 1.260 59.452 58.200 -0.012 0.000 0.961 118 S CB -2.144 60.897 63.200 -0.266 0.000 1.074 118 S HN 0.772 nan 8.310 nan 0.000 0.625 119 Q N -1.347 118.389 119.800 -0.107 0.000 2.245 119 Q HA 0.243 4.583 4.340 -0.001 0.000 0.201 119 Q C 0.529 176.257 176.000 -0.454 0.000 0.955 119 Q CA 1.454 57.052 55.803 -0.342 0.000 0.870 119 Q CB -0.206 28.189 28.738 -0.571 0.000 0.945 119 Q HN 0.787 nan 8.270 nan 0.000 0.461 120 Y N -2.376 117.997 120.300 0.121 0.000 2.602 120 Y HA 0.679 5.228 4.550 -0.001 0.000 0.342 120 Y C -0.680 175.317 175.900 0.162 0.000 1.029 120 Y CA -2.176 55.995 58.100 0.120 0.000 1.080 120 Y CB 1.955 40.456 38.460 0.069 0.000 1.284 120 Y HN 0.159 nan 8.280 nan 0.000 0.485 121 L N 1.841 123.242 121.223 0.297 0.000 2.376 121 L HA 0.872 5.212 4.340 -0.001 0.000 0.275 121 L C -0.811 176.191 176.870 0.219 0.000 0.987 121 L CA -0.657 54.254 54.840 0.119 0.000 0.828 121 L CB 1.192 43.202 42.059 -0.082 0.000 1.249 121 L HN 0.733 nan 8.230 nan 0.000 0.409 122 A N 2.944 125.906 122.820 0.238 0.000 2.306 122 A HA 0.827 5.146 4.320 -0.001 0.000 0.314 122 A C -0.330 177.317 177.584 0.105 0.000 1.164 122 A CA -0.321 51.795 52.037 0.132 0.000 0.822 122 A CB 1.141 20.151 19.000 0.017 0.000 1.130 122 A HN 0.657 nan 8.150 nan 0.000 0.496 123 T N 0.712 115.325 114.554 0.099 0.000 2.956 123 T HA 0.602 4.951 4.350 -0.001 0.000 0.312 123 T C 0.086 174.861 174.700 0.125 0.000 1.151 123 T CA 0.223 62.410 62.100 0.145 0.000 1.024 123 T CB 1.196 70.204 68.868 0.234 0.000 1.140 123 T HN 1.281 nan 8.240 nan 0.000 0.473 124 G N 2.116 111.026 108.800 0.184 0.000 2.420 124 G HA2 0.545 4.505 3.960 -0.001 0.000 0.284 124 G HA3 0.545 4.505 3.960 -0.001 0.000 0.284 124 G C 0.293 175.327 174.900 0.224 0.000 1.177 124 G CA -0.174 45.037 45.100 0.185 0.000 0.841 124 G HN 0.924 nan 8.290 nan 0.000 0.527 125 T N -1.813 112.809 114.554 0.114 0.000 2.937 125 T HA 0.360 4.710 4.350 -0.001 0.000 0.283 125 T C 0.783 175.383 174.700 -0.166 0.000 1.012 125 T CA -0.681 61.456 62.100 0.062 0.000 0.997 125 T CB 1.385 70.242 68.868 -0.018 0.000 1.136 125 T HN 0.594 nan 8.240 nan 0.000 0.551 126 H N -0.232 118.438 119.070 -0.667 0.000 2.548 126 H HA 0.248 4.803 4.556 -0.001 0.000 0.265 126 H C 1.195 176.204 175.328 -0.533 0.000 0.969 126 H CA 0.456 55.765 56.048 -1.231 0.000 1.155 126 H CB 0.322 29.424 29.762 -1.100 0.000 1.394 126 H HN 0.466 nan 8.280 nan 0.000 0.570 127 V N -2.888 116.924 119.914 -0.170 0.000 2.915 127 V HA 0.536 4.655 4.120 -0.001 0.000 0.364 127 V C 1.179 177.247 176.094 -0.043 0.000 1.354 127 V CA 0.126 62.373 62.300 -0.087 0.000 1.213 127 V CB 0.182 31.960 31.823 -0.074 0.000 1.268 127 V HN 0.406 nan 8.190 nan 0.000 0.557 128 G N 0.638 109.422 108.800 -0.027 0.000 2.143 128 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.249 128 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.249 128 G C 0.097 175.018 174.900 0.035 0.000 0.981 128 G CA 0.550 45.663 45.100 0.022 0.000 0.665 128 G HN 0.660 nan 8.290 nan 0.000 0.528 129 K N -0.616 119.785 120.400 0.002 0.000 2.185 129 K HA 0.704 5.023 4.320 -0.001 0.000 0.240 129 K C -0.320 176.258 176.600 -0.038 0.000 0.983 129 K CA -0.909 55.363 56.287 -0.025 0.000 0.873 129 K CB 2.629 35.095 32.500 -0.056 0.000 1.118 129 K HN 0.018 nan 8.250 nan 0.000 0.441 130 V N 2.753 122.594 119.914 -0.121 0.000 2.357 130 V HA 0.183 4.302 4.120 -0.001 0.000 0.284 130 V C -0.540 175.422 176.094 -0.221 0.000 1.018 130 V CA -1.070 61.142 62.300 -0.147 0.000 0.841 130 V CB 1.155 32.856 31.823 -0.204 0.000 0.991 130 V HN 0.651 nan 8.190 nan 0.000 0.437 131 N N 4.636 123.218 118.700 -0.197 0.000 2.499 131 N HA 0.436 5.175 4.740 -0.001 0.000 0.281 131 N C -0.692 174.564 175.510 -0.423 0.000 1.098 131 N CA -0.420 52.407 53.050 -0.371 0.000 0.979 131 N CB 1.656 39.877 38.487 -0.443 0.000 1.121 131 N HN 0.402 nan 8.380 nan 0.000 0.466 132 I N 3.437 123.632 120.570 -0.625 0.000 2.354 132 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 132 I C -0.279 175.535 176.117 -0.504 0.000 1.007 132 I CA -0.497 60.456 61.300 -0.577 0.000 1.167 132 I CB -0.371 36.941 38.000 -1.145 0.000 1.320 132 I HN 0.215 nan 8.210 nan 0.000 0.458 133 F N 3.179 123.087 119.950 -0.071 0.000 2.399 133 F HA 0.567 5.094 4.527 -0.001 0.000 0.334 133 F C 1.365 177.250 175.800 0.141 0.000 1.097 133 F CA -0.433 57.572 58.000 0.010 0.000 1.076 133 F CB 1.356 40.350 39.000 -0.011 0.000 1.162 133 F HN 0.500 nan 8.300 nan 0.000 0.495 134 G N 1.586 110.584 108.800 0.329 0.000 2.378 134 G HA2 0.329 4.289 3.960 -0.001 0.000 0.255 134 G HA3 0.329 4.289 3.960 -0.001 0.000 0.255 134 G C 0.673 175.666 174.900 0.155 0.000 1.270 134 G CA -0.557 44.687 45.100 0.240 0.000 0.876 134 G HN 0.595 nan 8.290 nan 0.000 0.521 135 V N 2.762 122.729 119.914 0.087 0.000 2.358 135 V HA -0.083 4.036 4.120 -0.001 0.000 0.246 135 V C 3.131 179.252 176.094 0.045 0.000 1.047 135 V CA 2.850 65.208 62.300 0.097 0.000 1.035 135 V CB -0.935 30.983 31.823 0.158 0.000 0.658 135 V HN 0.906 nan 8.190 nan 0.000 0.452 136 E N 0.451 120.657 120.200 0.010 0.000 2.076 136 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 136 E C 2.286 178.893 176.600 0.012 0.000 0.979 136 E CA 1.491 57.891 56.400 -0.001 0.000 0.807 136 E CB -0.749 28.938 29.700 -0.022 0.000 0.761 136 E HN 0.826 nan 8.360 nan 0.000 0.454 137 S N -1.418 114.302 115.700 0.032 0.000 2.428 137 S HA 0.283 4.752 4.470 -0.001 0.000 0.230 137 S C 2.292 176.921 174.600 0.049 0.000 1.014 137 S CA 1.166 59.393 58.200 0.044 0.000 0.957 137 S CB -0.127 63.114 63.200 0.068 0.000 0.784 137 S HN 1.696 nan 8.310 nan 0.000 0.499 138 G N 0.992 109.828 108.800 0.061 0.000 2.168 138 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 138 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 138 G C 0.017 174.982 174.900 0.109 0.000 0.977 138 G CA 0.767 45.894 45.100 0.045 0.000 0.659 138 G HN 0.621 nan 8.290 nan 0.000 0.533 139 K N -0.186 120.315 120.400 0.167 0.000 2.166 139 K HA 0.480 4.800 4.320 -0.001 0.000 0.245 139 K C 0.316 177.086 176.600 0.283 0.000 0.967 139 K CA -0.892 55.517 56.287 0.203 0.000 0.863 139 K CB 1.266 33.830 32.500 0.106 0.000 1.107 139 K HN 0.071 nan 8.250 nan 0.000 0.436 140 K N 2.524 123.016 120.400 0.153 0.000 2.382 140 K HA -0.045 4.274 4.320 -0.001 0.000 0.286 140 K C 0.302 176.819 176.600 -0.138 0.000 1.062 140 K CA 0.215 56.323 56.287 -0.299 0.000 1.000 140 K CB 0.518 32.770 32.500 -0.413 0.000 0.954 140 K HN 0.472 nan 8.250 nan 0.000 0.470 141 E N 3.183 123.310 120.200 -0.121 0.000 2.086 141 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 141 E C 0.007 176.645 176.600 0.063 0.000 0.975 141 E CA 1.082 57.500 56.400 0.029 0.000 0.813 141 E CB 0.020 29.825 29.700 0.176 0.000 0.768 141 E HN 0.674 nan 8.360 nan 0.000 0.457 142 Y N -2.609 117.576 120.300 -0.192 0.000 2.750 142 Y HA 0.646 5.195 4.550 -0.001 0.000 0.335 142 Y C -0.692 175.060 175.900 -0.246 0.000 1.252 142 Y CA -1.011 56.970 58.100 -0.198 0.000 1.064 142 Y CB 0.572 38.928 38.460 -0.175 0.000 1.321 142 Y HN -0.142 nan 8.280 nan 0.000 0.451 143 S N 1.027 116.738 115.700 0.019 0.000 2.600 143 S HA 0.879 5.348 4.470 -0.001 0.000 0.300 143 S C -1.428 173.119 174.600 -0.089 0.000 1.087 143 S CA -1.109 57.020 58.200 -0.117 0.000 0.965 143 S CB 1.251 64.387 63.200 -0.106 0.000 1.089 143 S HN 0.693 nan 8.310 nan 0.000 0.496 144 L N 2.005 123.075 121.223 -0.255 0.000 2.381 144 L HA 0.500 4.839 4.340 -0.001 0.000 0.274 144 L C -1.377 175.323 176.870 -0.285 0.000 0.988 144 L CA -0.932 53.628 54.840 -0.467 0.000 0.824 144 L CB 2.100 43.469 42.059 -1.151 0.000 1.263 144 L HN 0.606 nan 8.230 nan 0.000 0.410 145 D N 0.897 121.272 120.400 -0.040 0.000 2.414 145 D HA 0.186 4.825 4.640 -0.001 0.000 0.232 145 D C 1.011 177.495 176.300 0.306 0.000 1.070 145 D CA -0.273 53.787 54.000 0.100 0.000 0.839 145 D CB 1.838 42.675 40.800 0.060 0.000 1.079 145 D HN 0.636 nan 8.370 nan 0.000 0.521 146 T N -0.147 114.591 114.554 0.306 0.000 3.113 146 T HA -0.049 4.301 4.350 -0.001 0.000 0.256 146 T C 0.996 175.756 174.700 0.101 0.000 1.131 146 T CA -0.149 62.103 62.100 0.253 0.000 1.074 146 T CB -0.154 68.839 68.868 0.209 0.000 0.944 146 T HN 0.333 nan 8.240 nan 0.000 0.516 147 R N 0.012 120.561 120.500 0.081 0.000 3.416 147 R HA -0.080 4.259 4.340 -0.001 0.000 0.263 147 R C 0.749 177.065 176.300 0.027 0.000 1.053 147 R CA 0.687 56.812 56.100 0.040 0.000 0.705 147 R CB -2.554 27.763 30.300 0.029 0.000 1.124 147 R HN 1.095 nan 8.270 nan 0.000 0.444 148 G N -1.525 107.295 108.800 0.033 0.000 3.214 148 G HA2 0.691 4.650 3.960 -0.001 0.000 0.188 148 G HA3 0.691 4.650 3.960 -0.001 0.000 0.188 148 G C -0.689 174.225 174.900 0.023 0.000 1.126 148 G CA -0.617 44.498 45.100 0.024 0.000 0.796 148 G HN 0.292 nan 8.290 nan 0.000 0.631 149 K N -0.983 119.434 120.400 0.029 0.000 2.303 149 K HA 0.496 4.815 4.320 -0.001 0.000 0.233 149 K C -0.884 175.766 176.600 0.082 0.000 1.046 149 K CA -0.861 55.450 56.287 0.040 0.000 0.895 149 K CB 1.495 34.014 32.500 0.032 0.000 1.220 149 K HN 0.199 nan 8.250 nan 0.000 0.470 150 F N 2.456 122.351 119.950 -0.091 0.000 2.322 150 F HA -0.163 4.364 4.527 -0.001 0.000 0.429 150 F C 0.097 175.808 175.800 -0.149 0.000 0.916 150 F CA 0.373 58.278 58.000 -0.158 0.000 1.090 150 F CB -0.179 38.651 39.000 -0.282 0.000 0.867 150 F HN 0.198 nan 8.300 nan 0.000 0.518 151 I N 8.996 129.759 120.570 0.320 0.000 2.308 151 I HA -0.011 4.158 4.170 -0.001 0.000 0.293 151 I C 0.997 177.262 176.117 0.247 0.000 1.078 151 I CA -0.213 61.215 61.300 0.213 0.000 1.292 151 I CB 0.765 38.861 38.000 0.161 0.000 1.423 151 I HN 0.660 nan 8.210 nan 0.000 0.493 152 L N 4.742 126.005 121.223 0.066 0.000 2.375 152 L HA 0.040 4.380 4.340 -0.001 0.000 0.215 152 L C 0.706 177.721 176.870 0.242 0.000 1.108 152 L CA 0.544 55.408 54.840 0.040 0.000 0.830 152 L CB -0.213 41.746 42.059 -0.166 0.000 0.959 152 L HN 0.687 nan 8.230 nan 0.000 0.457 153 S N 0.137 115.928 115.700 0.152 0.000 2.541 153 S HA 0.733 5.203 4.470 -0.001 0.000 0.271 153 S C -0.673 173.994 174.600 0.111 0.000 1.133 153 S CA -0.883 57.397 58.200 0.133 0.000 0.876 153 S CB 2.357 65.602 63.200 0.075 0.000 1.105 153 S HN 0.183 nan 8.310 nan 0.000 0.470 154 I N -1.449 119.186 120.570 0.109 0.000 2.969 154 I HA 1.037 5.206 4.170 -0.001 0.000 0.307 154 I C -0.777 175.404 176.117 0.106 0.000 1.149 154 I CA -1.481 59.869 61.300 0.082 0.000 1.008 154 I CB 1.858 39.877 38.000 0.031 0.000 1.232 154 I HN 1.028 nan 8.210 nan 0.000 0.435 155 A N 2.469 125.367 122.820 0.130 0.000 2.566 155 A HA 0.726 5.046 4.320 -0.001 0.000 0.297 155 A C -2.020 175.745 177.584 0.300 0.000 1.059 155 A CA -0.424 51.766 52.037 0.254 0.000 0.691 155 A CB 1.064 20.266 19.000 0.337 0.000 1.282 155 A HN 0.647 nan 8.150 nan 0.000 0.401 156 Y N 1.358 121.830 120.300 0.287 0.000 2.310 156 Y HA 0.449 4.998 4.550 -0.001 0.000 0.326 156 Y C 1.361 177.217 175.900 -0.073 0.000 1.151 156 Y CA 0.322 58.499 58.100 0.129 0.000 1.195 156 Y CB 1.674 40.197 38.460 0.106 0.000 1.210 156 Y HN 0.736 nan 8.280 nan 0.000 0.483 157 S N 3.364 118.832 115.700 -0.387 0.000 2.510 157 S HA 0.138 4.607 4.470 -0.001 0.000 0.279 157 S C -2.128 172.363 174.600 -0.182 0.000 1.284 157 S CA -1.163 56.596 58.200 -0.735 0.000 1.059 157 S CB 1.199 63.876 63.200 -0.871 0.000 0.901 157 S HN 0.461 nan 8.310 nan 0.000 0.491 158 P HA -0.158 nan 4.420 nan 0.000 0.218 158 P C 0.870 178.146 177.300 -0.040 0.000 1.146 158 P CA 1.384 64.481 63.100 -0.006 0.000 0.813 158 P CB -0.115 31.598 31.700 0.023 0.000 0.778 159 D N -1.667 118.687 120.400 -0.077 0.000 2.363 159 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 159 D C 1.381 177.617 176.300 -0.108 0.000 1.020 159 D CA 0.728 54.678 54.000 -0.082 0.000 0.892 159 D CB -1.200 39.549 40.800 -0.085 0.000 0.900 159 D HN 0.206 nan 8.370 nan 0.000 0.531 160 G N 0.540 109.278 108.800 -0.104 0.000 2.153 160 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.252 160 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.252 160 G C 1.011 175.833 174.900 -0.131 0.000 0.994 160 G CA 0.675 45.727 45.100 -0.081 0.000 0.698 160 G HN 0.476 nan 8.290 nan 0.000 0.521 161 K N -1.561 118.666 120.400 -0.287 0.000 2.168 161 K HA 0.247 4.566 4.320 -0.001 0.000 0.201 161 K C 0.338 176.606 176.600 -0.553 0.000 1.049 161 K CA 0.827 56.780 56.287 -0.557 0.000 0.974 161 K CB 0.311 32.212 32.500 -0.998 0.000 0.792 161 K HN 0.422 nan 8.250 nan 0.000 0.463 162 Y N -0.035 120.234 120.300 -0.053 0.000 2.524 162 Y HA 0.491 5.040 4.550 -0.001 0.000 0.344 162 Y C -0.593 175.317 175.900 0.018 0.000 1.012 162 Y CA -1.270 56.827 58.100 -0.004 0.000 1.068 162 Y CB 1.376 39.821 38.460 -0.024 0.000 1.249 162 Y HN -0.160 nan 8.280 nan 0.000 0.468 163 L N 1.870 123.291 121.223 0.330 0.000 2.385 163 L HA 0.966 5.305 4.340 -0.001 0.000 0.273 163 L C -1.084 176.019 176.870 0.389 0.000 0.990 163 L CA -0.621 54.352 54.840 0.222 0.000 0.821 163 L CB 1.407 43.452 42.059 -0.024 0.000 1.279 163 L HN 0.801 nan 8.230 nan 0.000 0.412 164 A N 2.814 125.878 122.820 0.407 0.000 2.350 164 A HA 0.809 5.128 4.320 -0.001 0.000 0.324 164 A C -0.686 176.995 177.584 0.162 0.000 1.118 164 A CA -0.296 51.905 52.037 0.274 0.000 0.783 164 A CB 1.571 20.655 19.000 0.140 0.000 1.236 164 A HN 0.714 nan 8.150 nan 0.000 0.457 165 S N 0.993 116.772 115.700 0.131 0.000 2.513 165 S HA 0.821 5.291 4.470 -0.001 0.000 0.299 165 S C -0.068 174.555 174.600 0.039 0.000 1.087 165 S CA -0.130 58.134 58.200 0.106 0.000 1.012 165 S CB 1.689 64.994 63.200 0.174 0.000 1.044 165 S HN 1.620 nan 8.310 nan 0.000 0.485 166 G N 0.653 109.472 108.800 0.032 0.000 2.417 166 G HA2 0.682 4.641 3.960 -0.001 0.000 0.320 166 G HA3 0.682 4.641 3.960 -0.001 0.000 0.320 166 G C -0.203 174.697 174.900 -0.000 0.000 1.204 166 G CA -0.693 44.404 45.100 -0.004 0.000 0.923 166 G HN 1.122 nan 8.290 nan 0.000 0.466 167 A N 2.187 124.997 122.820 -0.016 0.000 2.242 167 A HA 0.616 4.935 4.320 -0.001 0.000 0.304 167 A C 1.368 178.901 177.584 -0.085 0.000 1.100 167 A CA -0.774 51.252 52.037 -0.018 0.000 0.860 167 A CB 0.782 19.781 19.000 -0.002 0.000 1.168 167 A HN 0.871 nan 8.150 nan 0.000 0.503 168 I N -0.653 119.853 120.570 -0.107 0.000 2.394 168 I HA -0.128 4.041 4.170 -0.001 0.000 0.251 168 I C 1.327 177.361 176.117 -0.138 0.000 1.136 168 I CA 1.916 63.102 61.300 -0.189 0.000 1.425 168 I CB -0.027 37.839 38.000 -0.222 0.000 1.079 168 I HN 0.795 nan 8.210 nan 0.000 0.425 169 D N -0.119 120.235 120.400 -0.077 0.000 2.328 169 D HA 0.097 4.736 4.640 -0.001 0.000 0.221 169 D C 1.455 177.736 176.300 -0.033 0.000 1.072 169 D CA 0.717 54.685 54.000 -0.053 0.000 0.850 169 D CB 0.109 40.890 40.800 -0.031 0.000 0.922 169 D HN 0.414 nan 8.370 nan 0.000 0.516 170 G N 0.241 109.019 108.800 -0.037 0.000 2.175 170 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 170 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 170 G C 0.089 175.006 174.900 0.029 0.000 0.982 170 G CA 0.089 45.197 45.100 0.013 0.000 0.641 170 G HN 0.334 nan 8.290 nan 0.000 0.527 171 I N 1.423 121.990 120.570 -0.005 0.000 2.529 171 I HA 0.411 4.581 4.170 -0.001 0.000 0.284 171 I C 0.933 177.027 176.117 -0.039 0.000 1.082 171 I CA -0.616 60.671 61.300 -0.021 0.000 1.406 171 I CB 0.871 38.857 38.000 -0.024 0.000 1.405 171 I HN 0.050 nan 8.210 nan 0.000 0.548 172 I N 6.635 127.154 120.570 -0.084 0.000 2.441 172 I HA 0.329 4.498 4.170 -0.001 0.000 0.295 172 I C 0.120 176.151 176.117 -0.144 0.000 0.994 172 I CA -0.453 60.771 61.300 -0.128 0.000 1.144 172 I CB 1.230 39.080 38.000 -0.249 0.000 1.314 172 I HN 0.489 nan 8.210 nan 0.000 0.445 173 N N 6.762 125.390 118.700 -0.120 0.000 2.284 173 N HA 0.533 5.272 4.740 -0.001 0.000 0.300 173 N C -1.262 174.133 175.510 -0.193 0.000 1.047 173 N CA -0.601 52.324 53.050 -0.208 0.000 0.821 173 N CB 2.843 41.173 38.487 -0.261 0.000 1.337 173 N HN 0.279 nan 8.380 nan 0.000 0.482 174 I N 2.633 123.048 120.570 -0.258 0.000 2.389 174 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 174 I C -0.578 175.412 176.117 -0.212 0.000 0.999 174 I CA -0.369 60.875 61.300 -0.092 0.000 1.129 174 I CB 0.454 38.442 38.000 -0.019 0.000 1.288 174 I HN 0.315 nan 8.210 nan 0.000 0.444 175 F N 3.223 123.244 119.950 0.118 0.000 2.425 175 F HA 0.295 4.821 4.527 -0.001 0.000 0.331 175 F C 0.852 176.779 175.800 0.210 0.000 1.085 175 F CA -0.621 57.447 58.000 0.113 0.000 1.028 175 F CB 1.049 40.099 39.000 0.084 0.000 1.177 175 F HN 0.357 nan 8.300 nan 0.000 0.487 176 D N 2.447 123.060 120.400 0.355 0.000 2.336 176 D HA 0.208 4.847 4.640 -0.001 0.000 0.249 176 D C 1.119 177.535 176.300 0.192 0.000 1.213 176 D CA 0.113 54.278 54.000 0.275 0.000 0.870 176 D CB 0.995 41.896 40.800 0.169 0.000 1.076 176 D HN 0.543 nan 8.370 nan 0.000 0.483 177 I N 3.872 124.530 120.570 0.146 0.000 2.286 177 I HA -0.121 4.048 4.170 -0.001 0.000 0.248 177 I C 2.201 178.342 176.117 0.041 0.000 1.115 177 I CA 1.986 63.362 61.300 0.127 0.000 1.392 177 I CB -1.314 36.776 38.000 0.151 0.000 1.065 177 I HN 0.648 nan 8.210 nan 0.000 0.418 178 A N 0.308 123.127 122.820 -0.001 0.000 1.827 178 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 178 A C 2.663 180.208 177.584 -0.065 0.000 1.212 178 A CA 3.403 55.418 52.037 -0.038 0.000 0.624 178 A CB -1.602 17.374 19.000 -0.039 0.000 0.853 178 A HN 1.050 nan 8.150 nan 0.000 0.450 179 T N -2.519 112.015 114.554 -0.033 0.000 2.833 179 T HA 0.289 4.639 4.350 -0.001 0.000 0.269 179 T C 2.235 176.904 174.700 -0.052 0.000 1.054 179 T CA 2.570 64.646 62.100 -0.040 0.000 1.135 179 T CB -0.680 68.183 68.868 -0.007 0.000 0.869 179 T HN 2.033 nan 8.240 nan 0.000 0.466 180 G N -0.580 108.215 108.800 -0.007 0.000 2.176 180 G HA2 0.197 4.157 3.960 -0.001 0.000 0.253 180 G HA3 0.197 4.157 3.960 -0.001 0.000 0.253 180 G C 0.380 175.367 174.900 0.146 0.000 0.979 180 G CA 1.098 46.209 45.100 0.018 0.000 0.641 180 G HN 1.266 nan 8.290 nan 0.000 0.530 181 K N -0.125 120.359 120.400 0.139 0.000 2.202 181 K HA 0.802 5.121 4.320 -0.001 0.000 0.264 181 K C 0.299 177.021 176.600 0.203 0.000 1.010 181 K CA -0.123 56.250 56.287 0.143 0.000 0.940 181 K CB 0.846 33.376 32.500 0.051 0.000 0.983 181 K HN 1.154 nan 8.250 nan 0.000 0.475 182 L N 2.790 124.072 121.223 0.097 0.000 2.361 182 L HA 0.273 4.613 4.340 -0.001 0.000 0.278 182 L C 0.839 177.575 176.870 -0.224 0.000 1.113 182 L CA -0.034 54.675 54.840 -0.217 0.000 0.849 182 L CB 0.183 42.092 42.059 -0.251 0.000 1.155 182 L HN 0.791 nan 8.230 nan 0.000 0.452 183 L N 3.885 124.925 121.223 -0.306 0.000 2.286 183 L HA 0.235 4.575 4.340 -0.001 0.000 0.203 183 L C -0.054 176.403 176.870 -0.688 0.000 1.068 183 L CA -0.016 54.564 54.840 -0.433 0.000 0.811 183 L CB 0.006 41.834 42.059 -0.386 0.000 0.989 183 L HN 0.644 nan 8.230 nan 0.000 0.467 184 H N -1.658 117.291 119.070 -0.202 0.000 2.894 184 H HA 0.408 4.963 4.556 -0.001 0.000 0.367 184 H C -1.107 174.086 175.328 -0.225 0.000 1.144 184 H CA -0.551 55.386 56.048 -0.184 0.000 1.180 184 H CB 1.894 31.553 29.762 -0.173 0.000 1.758 184 H HN -0.239 nan 8.280 nan 0.000 0.541 185 T N 3.642 118.167 114.554 -0.047 0.000 2.840 185 T HA 0.439 4.789 4.350 -0.001 0.000 0.287 185 T C -0.632 174.020 174.700 -0.080 0.000 0.991 185 T CA -0.746 61.297 62.100 -0.096 0.000 0.964 185 T CB 0.546 69.359 68.868 -0.092 0.000 0.954 185 T HN 0.240 nan 8.240 nan 0.000 0.438 186 L N 2.230 123.379 121.223 -0.123 0.000 2.341 186 L HA 0.590 4.930 4.340 -0.001 0.000 0.278 186 L C 1.680 178.498 176.870 -0.086 0.000 1.005 186 L CA -0.945 53.819 54.840 -0.127 0.000 0.818 186 L CB 1.097 42.991 42.059 -0.275 0.000 1.259 186 L HN 0.838 nan 8.230 nan 0.000 0.418 187 E N 2.808 122.981 120.200 -0.045 0.000 2.331 187 E HA 0.045 4.394 4.350 -0.001 0.000 0.199 187 E C 1.458 178.048 176.600 -0.016 0.000 1.008 187 E CA 1.187 57.570 56.400 -0.028 0.000 0.843 187 E CB -0.632 29.054 29.700 -0.023 0.000 0.761 187 E HN 1.074 nan 8.360 nan 0.000 0.507 188 G N 0.245 109.040 108.800 -0.008 0.000 2.665 188 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.326 188 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.326 188 G C 0.522 175.384 174.900 -0.064 0.000 1.231 188 G CA 0.690 45.804 45.100 0.023 0.000 0.992 188 G HN 0.801 nan 8.290 nan 0.000 0.549 189 H N -0.164 118.911 119.070 0.008 0.000 2.693 189 H HA 0.580 5.135 4.556 -0.001 0.000 0.348 189 H C 1.286 176.608 175.328 -0.010 0.000 1.222 189 H CA -0.204 55.848 56.048 0.007 0.000 1.270 189 H CB 1.666 31.435 29.762 0.012 0.000 1.798 189 H HN 0.734 nan 8.280 nan 0.000 0.592 190 A N 0.614 123.518 122.820 0.141 0.000 2.195 190 A HA 0.176 4.496 4.320 -0.001 0.000 0.210 190 A C 0.694 178.292 177.584 0.024 0.000 1.165 190 A CA 0.548 52.622 52.037 0.061 0.000 0.806 190 A CB 0.284 19.318 19.000 0.057 0.000 0.847 190 A HN 0.460 nan 8.150 nan 0.000 0.482 191 M N -0.942 118.668 119.600 0.017 0.000 2.755 191 M HA 0.387 4.867 4.480 -0.001 0.000 0.298 191 M C -2.793 173.410 176.300 -0.162 0.000 1.251 191 M CA -2.254 52.994 55.300 -0.088 0.000 0.817 191 M CB 1.405 33.941 32.600 -0.106 0.000 1.760 191 M HN -0.258 nan 8.290 nan 0.000 0.473 192 P HA 0.113 nan 4.420 nan 0.000 0.266 192 P C -1.047 176.066 177.300 -0.310 0.000 1.193 192 P CA 0.479 63.396 63.100 -0.306 0.000 0.770 192 P CB 0.222 31.664 31.700 -0.429 0.000 0.836 193 I N 3.622 124.043 120.570 -0.248 0.000 2.405 193 I HA 0.280 4.449 4.170 -0.001 0.000 0.280 193 I C 1.267 177.292 176.117 -0.153 0.000 1.027 193 I CA -0.266 60.892 61.300 -0.237 0.000 1.161 193 I CB 1.120 39.012 38.000 -0.180 0.000 1.300 193 I HN 0.238 nan 8.210 nan 0.000 0.463 194 R N 2.435 122.854 120.500 -0.136 0.000 2.300 194 R HA 0.203 4.542 4.340 -0.001 0.000 0.199 194 R C 0.313 176.626 176.300 0.023 0.000 0.920 194 R CA 0.136 56.214 56.100 -0.037 0.000 1.046 194 R CB 0.454 30.749 30.300 -0.008 0.000 0.984 194 R HN 0.494 nan 8.270 nan 0.000 0.493 195 S N 0.502 116.197 115.700 -0.008 0.000 2.562 195 S HA 0.497 4.966 4.470 -0.001 0.000 0.274 195 S C -1.814 172.785 174.600 -0.000 0.000 1.160 195 S CA -0.939 57.277 58.200 0.028 0.000 0.933 195 S CB 0.799 64.029 63.200 0.051 0.000 1.100 195 S HN 0.112 nan 8.310 nan 0.000 0.468 196 L N 1.417 122.652 121.223 0.020 0.000 2.341 196 L HA 1.037 5.376 4.340 -0.001 0.000 0.254 196 L C -0.260 176.630 176.870 0.033 0.000 1.040 196 L CA -0.663 54.170 54.840 -0.011 0.000 0.837 196 L CB 1.001 43.025 42.059 -0.058 0.000 1.425 196 L HN 0.627 nan 8.230 nan 0.000 0.414 197 T N -0.434 114.123 114.554 0.004 0.000 2.957 197 T HA 0.677 5.026 4.350 -0.001 0.000 0.336 197 T C -1.526 173.205 174.700 0.051 0.000 1.462 197 T CA -0.273 61.900 62.100 0.121 0.000 1.073 197 T CB 0.438 69.456 68.868 0.250 0.000 1.319 197 T HN 0.394 nan 8.240 nan 0.000 0.485 198 F N 2.972 123.005 119.950 0.139 0.000 2.389 198 F HA 0.490 5.016 4.527 -0.001 0.000 0.337 198 F C 1.534 177.260 175.800 -0.122 0.000 1.112 198 F CA -0.240 57.788 58.000 0.047 0.000 1.192 198 F CB 1.187 40.230 39.000 0.072 0.000 1.185 198 F HN 0.625 nan 8.300 nan 0.000 0.552 199 S N 2.186 117.710 115.700 -0.294 0.000 2.585 199 S HA 0.204 4.673 4.470 -0.001 0.000 0.273 199 S C -1.999 172.411 174.600 -0.316 0.000 1.339 199 S CA -1.093 56.517 58.200 -0.983 0.000 1.028 199 S CB 1.139 63.651 63.200 -1.148 0.000 0.906 199 S HN 0.370 nan 8.310 nan 0.000 0.528 200 P HA -0.198 nan 4.420 nan 0.000 0.218 200 P C 0.802 178.077 177.300 -0.042 0.000 1.154 200 P CA 1.810 64.873 63.100 -0.060 0.000 0.872 200 P CB -0.182 31.505 31.700 -0.022 0.000 0.790 201 D N -2.486 117.875 120.400 -0.065 0.000 2.349 201 D HA 0.011 4.650 4.640 -0.001 0.000 0.224 201 D C 0.201 176.506 176.300 0.009 0.000 1.029 201 D CA 0.299 54.288 54.000 -0.019 0.000 0.879 201 D CB -0.836 39.958 40.800 -0.009 0.000 0.906 201 D HN -0.052 nan 8.370 nan 0.000 0.528 202 S N -0.899 114.815 115.700 0.023 0.000 3.476 202 S HA -0.197 4.272 4.470 -0.001 0.000 0.309 202 S C 1.019 175.729 174.600 0.183 0.000 1.222 202 S CA 0.909 59.172 58.200 0.105 0.000 0.922 202 S CB -1.296 61.918 63.200 0.024 0.000 1.023 202 S HN 0.395 nan 8.310 nan 0.000 0.591 203 Q N -0.525 119.344 119.800 0.115 0.000 2.396 203 Q HA 0.374 4.713 4.340 -0.001 0.000 0.220 203 Q C 0.718 176.784 176.000 0.111 0.000 0.900 203 Q CA 0.696 56.564 55.803 0.108 0.000 0.925 203 Q CB 0.290 29.065 28.738 0.062 0.000 1.065 203 Q HN 0.643 nan 8.270 nan 0.000 0.535 204 L N 0.972 122.241 121.223 0.077 0.000 2.334 204 L HA 0.493 4.833 4.340 -0.001 0.000 0.273 204 L C -0.736 176.153 176.870 0.033 0.000 1.013 204 L CA -1.057 53.825 54.840 0.070 0.000 0.816 204 L CB 1.619 43.735 42.059 0.094 0.000 1.278 204 L HN -0.060 nan 8.230 nan 0.000 0.431 205 L N 2.884 124.089 121.223 -0.029 0.000 2.349 205 L HA 0.644 4.983 4.340 -0.001 0.000 0.278 205 L C -0.978 175.872 176.870 -0.033 0.000 0.996 205 L CA -0.288 54.408 54.840 -0.240 0.000 0.825 205 L CB 1.863 43.641 42.059 -0.468 0.000 1.243 205 L HN 0.258 nan 8.230 nan 0.000 0.412 206 V N 3.479 123.361 119.914 -0.054 0.000 2.495 206 V HA 0.746 4.865 4.120 -0.001 0.000 0.298 206 V C 0.023 176.060 176.094 -0.094 0.000 1.031 206 V CA -0.218 62.017 62.300 -0.109 0.000 0.871 206 V CB 1.949 33.550 31.823 -0.370 0.000 0.988 206 V HN 0.885 nan 8.190 nan 0.000 0.432 207 T N 1.603 116.150 114.554 -0.011 0.000 2.876 207 T HA 0.872 5.221 4.350 -0.001 0.000 0.289 207 T C -0.562 174.150 174.700 0.020 0.000 1.014 207 T CA -0.562 61.562 62.100 0.040 0.000 0.986 207 T CB 1.958 70.942 68.868 0.194 0.000 1.021 207 T HN 1.064 nan 8.240 nan 0.000 0.458 208 A N 1.953 124.720 122.820 -0.088 0.000 2.343 208 A HA 0.841 5.161 4.320 -0.001 0.000 0.316 208 A C 0.027 177.431 177.584 -0.300 0.000 1.104 208 A CA -0.776 51.185 52.037 -0.126 0.000 0.768 208 A CB 1.582 20.551 19.000 -0.052 0.000 1.213 208 A HN 1.147 nan 8.150 nan 0.000 0.456 209 S N 0.567 116.048 115.700 -0.365 0.000 2.632 209 S HA 0.461 4.931 4.470 -0.001 0.000 0.289 209 S C -0.028 174.443 174.600 -0.216 0.000 1.115 209 S CA -0.486 57.456 58.200 -0.430 0.000 0.889 209 S CB 1.311 64.044 63.200 -0.778 0.000 1.116 209 S HN 0.564 nan 8.310 nan 0.000 0.486 210 D N 1.558 121.764 120.400 -0.323 0.000 2.221 210 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 210 D C 1.258 177.533 176.300 -0.041 0.000 0.982 210 D CA 1.495 55.251 54.000 -0.406 0.000 0.857 210 D CB -0.277 39.934 40.800 -0.981 0.000 0.934 210 D HN 0.790 nan 8.370 nan 0.000 0.475 211 D N -0.745 119.651 120.400 -0.006 0.000 2.378 211 D HA -0.006 4.633 4.640 -0.001 0.000 0.222 211 D C 1.578 177.895 176.300 0.027 0.000 0.980 211 D CA 1.082 55.142 54.000 0.100 0.000 0.907 211 D CB -0.385 40.554 40.800 0.232 0.000 0.899 211 D HN 0.251 nan 8.370 nan 0.000 0.527 212 G N -1.419 107.400 108.800 0.032 0.000 2.176 212 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.232 212 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.232 212 G C -0.143 174.728 174.900 -0.048 0.000 0.986 212 G CA 0.066 45.147 45.100 -0.032 0.000 0.643 212 G HN 0.430 nan 8.290 nan 0.000 0.522 213 Y N -0.185 120.205 120.300 0.150 0.000 2.457 213 Y HA 0.738 5.287 4.550 -0.001 0.000 0.333 213 Y C 0.914 176.903 175.900 0.149 0.000 1.119 213 Y CA -1.105 57.079 58.100 0.140 0.000 1.143 213 Y CB 1.356 39.894 38.460 0.129 0.000 1.230 213 Y HN 0.074 nan 8.280 nan 0.000 0.469 214 I N 2.587 123.288 120.570 0.219 0.000 2.404 214 I HA 0.372 4.541 4.170 -0.001 0.000 0.293 214 I C -0.771 175.347 176.117 0.003 0.000 0.992 214 I CA -0.828 60.510 61.300 0.062 0.000 1.149 214 I CB 1.515 39.420 38.000 -0.159 0.000 1.315 214 I HN 0.443 nan 8.210 nan 0.000 0.446 215 K N 5.799 126.214 120.400 0.025 0.000 2.259 215 K HA 0.809 5.129 4.320 -0.001 0.000 0.252 215 K C -0.668 175.821 176.600 -0.185 0.000 0.936 215 K CA -0.628 55.568 56.287 -0.152 0.000 0.810 215 K CB 2.531 34.901 32.500 -0.217 0.000 1.143 215 K HN 0.526 nan 8.250 nan 0.000 0.427 216 I N 2.481 122.862 120.570 -0.315 0.000 2.378 216 I HA 0.528 4.698 4.170 -0.001 0.000 0.291 216 I C -1.244 174.641 176.117 -0.387 0.000 0.992 216 I CA -0.741 60.431 61.300 -0.213 0.000 1.154 216 I CB 0.278 38.219 38.000 -0.099 0.000 1.315 216 I HN 0.557 nan 8.210 nan 0.000 0.448 217 Y N 3.010 123.260 120.300 -0.084 0.000 2.429 217 Y HA 0.566 5.115 4.550 -0.001 0.000 0.342 217 Y C 0.127 175.995 175.900 -0.054 0.000 1.004 217 Y CA -0.765 57.282 58.100 -0.088 0.000 1.075 217 Y CB 1.830 40.213 38.460 -0.129 0.000 1.214 217 Y HN 0.814 nan 8.280 nan 0.000 0.455 218 D N 1.330 121.788 120.400 0.097 0.000 2.317 218 D HA 0.149 4.789 4.640 -0.001 0.000 0.252 218 D C 0.477 176.814 176.300 0.061 0.000 1.174 218 D CA 0.205 54.257 54.000 0.088 0.000 0.866 218 D CB 1.506 42.374 40.800 0.114 0.000 1.127 218 D HN 0.354 nan 8.370 nan 0.000 0.467 219 V N 3.564 123.508 119.914 0.050 0.000 2.379 219 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 219 V C 2.628 178.674 176.094 -0.080 0.000 1.044 219 V CA 2.481 64.781 62.300 -0.001 0.000 1.036 219 V CB -1.086 30.807 31.823 0.117 0.000 0.664 219 V HN 0.760 nan 8.190 nan 0.000 0.453 220 Q N -0.346 119.420 119.800 -0.058 0.000 2.020 220 Q HA -0.301 4.038 4.340 -0.001 0.000 0.202 220 Q C 1.861 177.728 176.000 -0.222 0.000 0.982 220 Q CA 2.466 58.183 55.803 -0.144 0.000 0.838 220 Q CB -1.046 27.556 28.738 -0.226 0.000 0.899 220 Q HN 0.890 nan 8.270 nan 0.000 0.423 221 H N -0.988 118.056 119.070 -0.044 0.000 2.548 221 H HA 0.555 5.110 4.556 -0.001 0.000 0.268 221 H C 1.456 176.669 175.328 -0.193 0.000 0.975 221 H CA 0.482 56.485 56.048 -0.074 0.000 1.195 221 H CB 0.465 30.202 29.762 -0.042 0.000 1.397 221 H HN 0.766 nan 8.280 nan 0.000 0.572 222 A N 1.306 124.023 122.820 -0.171 0.000 2.832 222 A HA -0.276 4.044 4.320 -0.001 0.000 0.280 222 A C 0.217 177.721 177.584 -0.133 0.000 1.464 222 A CA 0.825 52.646 52.037 -0.360 0.000 0.804 222 A CB -2.428 15.849 19.000 -1.205 0.000 1.020 222 A HN 0.716 nan 8.150 nan 0.000 0.563 223 N N -1.265 117.446 118.700 0.018 0.000 2.471 223 N HA 0.654 5.393 4.740 -0.001 0.000 0.288 223 N C -0.563 174.987 175.510 0.066 0.000 1.220 223 N CA -1.248 51.831 53.050 0.049 0.000 0.893 223 N CB 0.633 39.114 38.487 -0.010 0.000 1.256 223 N HN 0.589 nan 8.380 nan 0.000 0.534 224 L N 0.647 121.837 121.223 -0.054 0.000 2.342 224 L HA 0.490 4.829 4.340 -0.001 0.000 0.285 224 L C 1.020 177.734 176.870 -0.261 0.000 1.095 224 L CA -0.048 54.590 54.840 -0.337 0.000 0.843 224 L CB -0.270 41.597 42.059 -0.320 0.000 1.201 224 L HN 0.799 nan 8.230 nan 0.000 0.445 225 A N 3.808 126.468 122.820 -0.267 0.000 2.016 225 A HA 0.562 4.881 4.320 -0.001 0.000 0.217 225 A C 0.989 178.475 177.584 -0.163 0.000 1.162 225 A CA 0.911 52.853 52.037 -0.157 0.000 0.662 225 A CB -0.443 18.501 19.000 -0.093 0.000 0.812 225 A HN 0.903 nan 8.150 nan 0.000 0.450 226 G N -2.951 105.704 108.800 -0.242 0.000 2.387 226 G HA2 0.462 4.421 3.960 -0.001 0.000 0.294 226 G HA3 0.462 4.421 3.960 -0.001 0.000 0.294 226 G C -1.247 173.502 174.900 -0.251 0.000 1.509 226 G CA -0.116 44.867 45.100 -0.195 0.000 0.806 226 G HN 0.109 nan 8.290 nan 0.000 0.546 227 T N 1.535 115.966 114.554 -0.205 0.000 2.847 227 T HA 0.542 4.891 4.350 -0.001 0.000 0.291 227 T C -0.056 174.584 174.700 -0.101 0.000 0.998 227 T CA -0.378 61.592 62.100 -0.218 0.000 0.967 227 T CB 0.880 69.545 68.868 -0.339 0.000 0.954 227 T HN 0.468 nan 8.240 nan 0.000 0.441 228 L N 2.883 124.068 121.223 -0.064 0.000 2.275 228 L HA 0.571 4.911 4.340 -0.001 0.000 0.288 228 L C 0.421 177.383 176.870 0.153 0.000 1.046 228 L CA -0.712 54.103 54.840 -0.042 0.000 0.805 228 L CB 1.204 43.024 42.059 -0.398 0.000 1.193 228 L HN 0.564 nan 8.230 nan 0.000 0.426 229 S N 1.051 116.900 115.700 0.249 0.000 2.651 229 S HA 0.820 5.289 4.470 -0.001 0.000 0.291 229 S C 0.764 175.529 174.600 0.274 0.000 1.141 229 S CA 0.138 58.502 58.200 0.274 0.000 1.027 229 S CB 1.970 65.334 63.200 0.273 0.000 1.043 229 S HN 0.970 nan 8.310 nan 0.000 0.530 230 G N 0.236 109.142 108.800 0.175 0.000 3.617 230 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.217 230 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.217 230 G C -0.410 174.473 174.900 -0.030 0.000 0.967 230 G CA -0.482 44.685 45.100 0.112 0.000 0.878 230 G HN 0.637 nan 8.290 nan 0.000 0.439 231 H N 0.799 119.958 119.070 0.149 0.000 2.487 231 H HA 0.642 5.198 4.556 -0.001 0.000 0.333 231 H C 1.136 176.466 175.328 0.004 0.000 1.114 231 H CA 0.421 56.516 56.048 0.079 0.000 1.310 231 H CB 1.907 31.726 29.762 0.095 0.000 1.462 231 H HN 0.257 nan 8.280 nan 0.000 0.516 232 A N 2.553 125.460 122.820 0.145 0.000 2.218 232 A HA 0.108 4.428 4.320 -0.001 0.000 0.209 232 A C 1.191 178.784 177.584 0.015 0.000 1.168 232 A CA 0.636 52.701 52.037 0.048 0.000 0.804 232 A CB 0.380 19.404 19.000 0.040 0.000 0.834 232 A HN 0.507 nan 8.150 nan 0.000 0.482 233 S N -2.349 113.366 115.700 0.025 0.000 2.880 233 S HA 0.521 4.990 4.470 -0.001 0.000 0.308 233 S C -1.681 172.961 174.600 0.070 0.000 1.195 233 S CA -0.772 57.414 58.200 -0.023 0.000 0.866 233 S CB 0.074 63.170 63.200 -0.174 0.000 1.254 233 S HN 0.325 nan 8.310 nan 0.000 0.571 234 W N 2.239 123.454 121.300 -0.142 0.000 2.314 234 W HA 0.256 4.915 4.660 -0.001 0.000 0.339 234 W C -0.172 176.208 176.519 -0.232 0.000 1.293 234 W CA -0.820 56.421 57.345 -0.175 0.000 1.288 234 W CB -0.885 28.449 29.460 -0.209 0.000 1.186 234 W HN 0.263 nan 8.180 nan 0.000 0.566 235 V N 6.153 126.083 119.914 0.026 0.000 2.385 235 V HA 0.093 4.212 4.120 -0.001 0.000 0.269 235 V C 0.939 176.989 176.094 -0.075 0.000 1.043 235 V CA -0.328 61.923 62.300 -0.081 0.000 0.906 235 V CB 0.660 32.481 31.823 -0.004 0.000 0.995 235 V HN 0.525 nan 8.190 nan 0.000 0.467 236 L N 3.372 124.530 121.223 -0.109 0.000 2.556 236 L HA 0.382 4.721 4.340 -0.001 0.000 0.226 236 L C 0.849 177.732 176.870 0.022 0.000 1.089 236 L CA 0.517 55.311 54.840 -0.077 0.000 0.864 236 L CB 0.194 42.102 42.059 -0.253 0.000 1.067 236 L HN 0.694 nan 8.230 nan 0.000 0.477 237 N N -0.201 118.514 118.700 0.025 0.000 2.516 237 N HA 0.383 5.122 4.740 -0.001 0.000 0.268 237 N C -1.568 174.008 175.510 0.109 0.000 1.096 237 N CA -0.238 52.863 53.050 0.085 0.000 0.954 237 N CB 3.146 41.702 38.487 0.115 0.000 1.676 237 N HN -0.198 nan 8.380 nan 0.000 0.490 238 V N -0.554 119.430 119.914 0.116 0.000 2.823 238 V HA 1.039 5.158 4.120 -0.001 0.000 0.312 238 V C -0.647 175.560 176.094 0.188 0.000 1.072 238 V CA -0.764 61.620 62.300 0.140 0.000 0.937 238 V CB 1.356 33.174 31.823 -0.009 0.000 1.013 238 V HN 0.797 nan 8.190 nan 0.000 0.430 239 A N 2.712 125.693 122.820 0.269 0.000 2.488 239 A HA 0.806 5.125 4.320 -0.001 0.000 0.295 239 A C -1.375 176.499 177.584 0.484 0.000 1.045 239 A CA -0.391 51.859 52.037 0.355 0.000 0.703 239 A CB 1.282 20.483 19.000 0.335 0.000 1.271 239 A HN 0.786 nan 8.150 nan 0.000 0.400 240 F N 1.089 121.277 119.950 0.396 0.000 2.389 240 F HA 0.415 4.942 4.527 -0.001 0.000 0.337 240 F C 1.107 177.075 175.800 0.280 0.000 1.112 240 F CA 0.216 58.447 58.000 0.384 0.000 1.192 240 F CB 1.135 40.281 39.000 0.243 0.000 1.185 240 F HN 0.718 nan 8.300 nan 0.000 0.552 241 C N 7.588 126.971 119.300 0.139 0.000 2.593 241 C HA 0.228 4.687 4.460 -0.001 0.000 0.409 241 C C -0.832 174.143 174.990 -0.025 0.000 1.304 241 C CA -1.647 57.031 59.018 -0.568 0.000 2.007 241 C CB 0.237 27.525 27.740 -0.753 0.000 2.614 241 C HN 0.662 nan 8.230 nan 0.000 0.585 242 P HA -0.143 nan 4.420 nan 0.000 0.221 242 P C 0.885 178.206 177.300 0.035 0.000 1.145 242 P CA 1.645 64.758 63.100 0.021 0.000 0.795 242 P CB -0.147 31.550 31.700 -0.004 0.000 0.775 243 D N -1.149 119.266 120.400 0.026 0.000 2.384 243 D HA -0.178 4.461 4.640 -0.001 0.000 0.222 243 D C 0.735 177.099 176.300 0.105 0.000 0.976 243 D CA 0.573 54.613 54.000 0.066 0.000 0.915 243 D CB -1.000 39.855 40.800 0.091 0.000 0.896 243 D HN 0.039 nan 8.370 nan 0.000 0.523 244 D N -1.879 118.618 120.400 0.162 0.000 2.946 244 D HA -0.159 4.480 4.640 -0.001 0.000 0.202 244 D C 0.588 177.054 176.300 0.277 0.000 1.068 244 D CA 1.613 55.722 54.000 0.182 0.000 1.011 244 D CB -1.301 39.538 40.800 0.065 0.000 1.105 244 D HN 0.407 nan 8.370 nan 0.000 0.425 245 T N -1.917 112.767 114.554 0.218 0.000 3.026 245 T HA 0.100 4.450 4.350 -0.001 0.000 0.245 245 T C 0.463 175.124 174.700 -0.065 0.000 1.004 245 T CA 0.269 62.397 62.100 0.047 0.000 1.069 245 T CB 0.516 69.305 68.868 -0.132 0.000 1.005 245 T HN 0.223 nan 8.240 nan 0.000 0.472 246 H N 0.395 119.568 119.070 0.172 0.000 2.567 246 H HA 0.604 5.160 4.556 -0.001 0.000 0.345 246 H C -0.798 174.569 175.328 0.065 0.000 1.169 246 H CA -0.977 55.123 56.048 0.087 0.000 1.227 246 H CB 1.037 30.853 29.762 0.091 0.000 1.607 246 H HN 0.278 nan 8.280 nan 0.000 0.534 247 F N -0.827 119.196 119.950 0.121 0.000 2.645 247 F HA 0.632 5.159 4.527 -0.001 0.000 0.310 247 F C -1.816 174.207 175.800 0.372 0.000 1.102 247 F CA -1.235 56.793 58.000 0.047 0.000 0.952 247 F CB 0.642 39.245 39.000 -0.662 0.000 1.326 247 F HN 0.435 nan 8.300 nan 0.000 0.456 248 V N 1.973 122.267 119.914 0.633 0.000 2.715 248 V HA 0.874 4.994 4.120 -0.001 0.000 0.310 248 V C -0.895 175.515 176.094 0.528 0.000 1.054 248 V CA 0.145 62.709 62.300 0.439 0.000 0.928 248 V CB 1.964 33.862 31.823 0.124 0.000 1.007 248 V HN 1.334 nan 8.190 nan 0.000 0.437 249 S N 3.759 119.769 115.700 0.516 0.000 2.570 249 S HA 0.878 5.347 4.470 -0.001 0.000 0.286 249 S C -0.680 174.101 174.600 0.302 0.000 1.099 249 S CA -0.179 58.297 58.200 0.460 0.000 0.913 249 S CB 1.918 65.529 63.200 0.686 0.000 1.085 249 S HN 1.558 nan 8.310 nan 0.000 0.480 250 S N 0.503 116.270 115.700 0.110 0.000 2.548 250 S HA 0.862 5.331 4.470 -0.001 0.000 0.286 250 S C -0.579 173.863 174.600 -0.264 0.000 1.098 250 S CA -0.623 57.551 58.200 -0.044 0.000 0.930 250 S CB 1.561 64.746 63.200 -0.025 0.000 1.070 250 S HN 1.229 nan 8.310 nan 0.000 0.480 251 S N 0.555 116.034 115.700 -0.368 0.000 2.661 251 S HA 0.585 5.054 4.470 -0.001 0.000 0.285 251 S C 0.654 175.051 174.600 -0.339 0.000 1.138 251 S CA -0.549 57.382 58.200 -0.449 0.000 0.855 251 S CB 1.472 64.204 63.200 -0.781 0.000 1.136 251 S HN 0.685 nan 8.310 nan 0.000 0.484 252 S N 1.258 116.760 115.700 -0.329 0.000 2.474 252 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 252 S C 1.096 175.557 174.600 -0.232 0.000 0.997 252 S CA 1.330 59.312 58.200 -0.362 0.000 0.949 252 S CB -0.495 62.407 63.200 -0.496 0.000 0.766 252 S HN 0.847 nan 8.310 nan 0.000 0.517 253 D N 0.926 121.239 120.400 -0.145 0.000 2.371 253 D HA -0.053 4.586 4.640 -0.001 0.000 0.234 253 D C 0.468 176.785 176.300 0.029 0.000 1.049 253 D CA 0.306 54.287 54.000 -0.032 0.000 0.907 253 D CB -0.429 40.410 40.800 0.064 0.000 0.891 253 D HN 0.322 nan 8.370 nan 0.000 0.531 254 K N -1.701 118.691 120.400 -0.014 0.000 3.548 254 K HA -0.149 4.170 4.320 -0.001 0.000 0.296 254 K C -0.074 176.601 176.600 0.125 0.000 1.324 254 K CA 1.028 57.351 56.287 0.059 0.000 0.976 254 K CB -2.216 30.349 32.500 0.110 0.000 1.294 254 K HN 0.430 nan 8.250 nan 0.000 0.464 255 S N -0.128 115.621 115.700 0.081 0.000 2.638 255 S HA 0.744 5.214 4.470 -0.001 0.000 0.298 255 S C 0.083 174.722 174.600 0.064 0.000 1.111 255 S CA -0.845 57.361 58.200 0.010 0.000 1.027 255 S CB 2.571 65.699 63.200 -0.121 0.000 1.064 255 S HN 0.040 nan 8.310 nan 0.000 0.525 256 V N 1.961 121.907 119.914 0.054 0.000 2.513 256 V HA 0.561 4.680 4.120 -0.001 0.000 0.299 256 V C -0.249 175.851 176.094 0.009 0.000 1.035 256 V CA -0.663 61.717 62.300 0.134 0.000 0.889 256 V CB 1.529 33.508 31.823 0.261 0.000 0.988 256 V HN 0.910 nan 8.190 nan 0.000 0.440 257 K N 2.965 123.398 120.400 0.054 0.000 2.378 257 K HA 0.742 5.062 4.320 -0.001 0.000 0.252 257 K C -1.533 174.906 176.600 -0.269 0.000 0.931 257 K CA -0.727 55.405 56.287 -0.259 0.000 0.794 257 K CB 2.716 34.970 32.500 -0.410 0.000 1.181 257 K HN 0.418 nan 8.250 nan 0.000 0.425 258 V N 2.741 122.354 119.914 -0.501 0.000 2.435 258 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 258 V C -1.150 174.612 176.094 -0.553 0.000 1.030 258 V CA -0.719 61.385 62.300 -0.327 0.000 0.881 258 V CB 0.758 32.432 31.823 -0.247 0.000 0.983 258 V HN 0.668 nan 8.190 nan 0.000 0.445 259 W N 1.837 122.909 121.300 -0.380 0.000 2.761 259 W HA 0.523 5.182 4.660 -0.001 0.000 0.340 259 W C -0.321 175.998 176.519 -0.334 0.000 1.072 259 W CA -0.594 56.432 57.345 -0.533 0.000 1.215 259 W CB 1.188 29.902 29.460 -1.244 0.000 1.420 259 W HN 0.401 nan 8.180 nan 0.000 0.519 260 D N 1.911 122.337 120.400 0.042 0.000 2.329 260 D HA 0.239 4.878 4.640 -0.001 0.000 0.232 260 D C 0.952 177.266 176.300 0.022 0.000 1.088 260 D CA -0.028 53.948 54.000 -0.040 0.000 0.835 260 D CB 1.819 42.610 40.800 -0.014 0.000 1.078 260 D HN 0.436 nan 8.370 nan 0.000 0.495 261 V N 3.970 123.913 119.914 0.049 0.000 2.626 261 V HA -0.037 4.083 4.120 -0.001 0.000 0.252 261 V C 1.932 178.101 176.094 0.126 0.000 1.067 261 V CA 2.285 64.699 62.300 0.191 0.000 1.081 261 V CB -0.455 31.570 31.823 0.336 0.000 0.686 261 V HN 0.624 nan 8.190 nan 0.000 0.468 262 G N 0.025 108.863 108.800 0.065 0.000 2.396 262 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.214 262 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.214 262 G C 1.654 176.580 174.900 0.043 0.000 1.166 262 G CA 1.628 46.757 45.100 0.049 0.000 0.793 262 G HN 0.684 nan 8.290 nan 0.000 0.533 263 T N -2.128 112.450 114.554 0.040 0.000 3.067 263 T HA 0.146 4.496 4.350 -0.001 0.000 0.257 263 T C 1.264 176.003 174.700 0.066 0.000 1.105 263 T CA 0.270 62.396 62.100 0.043 0.000 1.104 263 T CB -0.014 68.876 68.868 0.036 0.000 0.925 263 T HN 0.361 nan 8.240 nan 0.000 0.498 264 R N 1.694 122.250 120.500 0.094 0.000 3.422 264 R HA -0.128 4.211 4.340 -0.001 0.000 0.267 264 R C -0.399 176.028 176.300 0.212 0.000 1.074 264 R CA 0.869 57.052 56.100 0.138 0.000 0.718 264 R CB -2.857 27.493 30.300 0.083 0.000 1.157 264 R HN 0.790 nan 8.270 nan 0.000 0.440 265 T N -3.968 110.711 114.554 0.208 0.000 2.893 265 T HA 0.425 4.774 4.350 -0.001 0.000 0.291 265 T C 0.234 174.962 174.700 0.047 0.000 1.028 265 T CA -0.903 61.291 62.100 0.157 0.000 0.995 265 T CB 2.270 71.164 68.868 0.043 0.000 1.051 265 T HN 0.304 nan 8.240 nan 0.000 0.470 266 C N 3.844 122.981 119.300 -0.273 0.000 2.627 266 C HA 0.465 4.925 4.460 -0.001 0.000 0.404 266 C C 1.937 176.663 174.990 -0.440 0.000 1.340 266 C CA 0.157 58.708 59.018 -0.779 0.000 1.758 266 C CB -1.327 25.778 27.740 -1.058 0.000 2.501 266 C HN 0.887 nan 8.230 nan 0.000 0.588 267 V N 2.818 122.497 119.914 -0.391 0.000 3.590 267 V HA 0.354 4.473 4.120 -0.001 0.000 0.265 267 V C 0.392 176.286 176.094 -0.334 0.000 1.239 267 V CA 0.896 63.052 62.300 -0.239 0.000 1.117 267 V CB -1.155 30.635 31.823 -0.054 0.000 0.818 267 V HN 0.981 nan 8.190 nan 0.000 0.451 268 H N -1.049 117.626 119.070 -0.659 0.000 3.121 268 H HA 0.591 5.147 4.556 -0.001 0.000 0.337 268 H C -1.387 173.426 175.328 -0.858 0.000 1.198 268 H CA 0.143 55.704 56.048 -0.812 0.000 1.274 268 H CB 1.916 30.920 29.762 -1.264 0.000 1.954 268 H HN 0.158 nan 8.280 nan 0.000 0.531 269 T N 4.448 118.334 114.554 -1.115 0.000 2.848 269 T HA 0.388 4.737 4.350 -0.001 0.000 0.285 269 T C -1.105 172.971 174.700 -1.039 0.000 0.995 269 T CA -0.529 61.001 62.100 -0.951 0.000 0.970 269 T CB 0.381 68.708 68.868 -0.901 0.000 0.976 269 T HN 0.243 nan 8.240 nan 0.000 0.441 270 F N 1.990 121.590 119.950 -0.583 0.000 2.408 270 F HA 0.511 5.038 4.527 -0.001 0.000 0.344 270 F C 0.338 175.871 175.800 -0.445 0.000 1.112 270 F CA -1.171 56.579 58.000 -0.417 0.000 1.096 270 F CB 0.795 39.459 39.000 -0.559 0.000 1.129 270 F HN 0.571 nan 8.300 nan 0.000 0.486 271 F N 1.286 121.320 119.950 0.139 0.000 2.791 271 F HA 0.131 4.657 4.527 -0.001 0.000 0.308 271 F C 1.230 177.107 175.800 0.129 0.000 1.138 271 F CA -0.587 57.477 58.000 0.106 0.000 1.294 271 F CB -0.093 38.917 39.000 0.017 0.000 0.975 271 F HN 0.399 nan 8.300 nan 0.000 0.512 272 D N -2.158 118.413 120.400 0.284 0.000 2.305 272 D HA -0.058 4.582 4.640 -0.001 0.000 0.206 272 D C 0.623 177.016 176.300 0.155 0.000 0.974 272 D CA 0.545 54.632 54.000 0.145 0.000 0.871 272 D CB -0.446 40.340 40.800 -0.024 0.000 0.947 272 D HN 0.180 nan 8.370 nan 0.000 0.516 273 H N 0.885 120.141 119.070 0.311 0.000 2.629 273 H HA 0.214 4.770 4.556 -0.001 0.000 0.357 273 H C 0.532 175.956 175.328 0.160 0.000 1.121 273 H CA 0.350 56.547 56.048 0.248 0.000 1.406 273 H CB 1.380 31.245 29.762 0.172 0.000 1.456 273 H HN 0.164 nan 8.280 nan 0.000 0.579 274 Q N 0.729 120.675 119.800 0.244 0.000 2.194 274 Q HA 0.117 4.456 4.340 -0.001 0.000 0.214 274 Q C -0.306 175.760 176.000 0.110 0.000 0.838 274 Q CA 0.038 55.929 55.803 0.148 0.000 0.972 274 Q CB 1.069 29.873 28.738 0.109 0.000 1.131 274 Q HN 0.530 nan 8.270 nan 0.000 0.498 275 D N -0.592 119.876 120.400 0.114 0.000 2.851 275 D HA 0.061 4.700 4.640 -0.001 0.000 0.339 275 D C -1.085 175.216 176.300 0.001 0.000 1.347 275 D CA -0.511 53.523 54.000 0.056 0.000 0.888 275 D CB 0.878 41.722 40.800 0.073 0.000 1.431 275 D HN -0.127 nan 8.370 nan 0.000 0.509 276 Q N 0.237 120.004 119.800 -0.054 0.000 2.304 276 Q HA 0.274 4.613 4.340 -0.001 0.000 0.301 276 Q C -0.307 175.548 176.000 -0.242 0.000 1.063 276 Q CA 0.178 55.845 55.803 -0.226 0.000 0.947 276 Q CB 0.766 29.275 28.738 -0.382 0.000 1.201 276 Q HN 0.121 nan 8.270 nan 0.000 0.389 277 V N 3.138 122.854 119.914 -0.329 0.000 2.333 277 V HA 0.064 4.184 4.120 -0.001 0.000 0.274 277 V C -0.122 175.822 176.094 -0.249 0.000 1.028 277 V CA -0.373 61.748 62.300 -0.298 0.000 0.851 277 V CB 0.447 32.075 31.823 -0.325 0.000 1.000 277 V HN 0.874 nan 8.190 nan 0.000 0.456 278 W N 3.089 124.356 121.300 -0.054 0.000 2.630 278 W HA 0.414 5.073 4.660 -0.002 0.000 0.271 278 W C 1.285 177.811 176.519 0.011 0.000 1.244 278 W CA 0.510 57.862 57.345 0.011 0.000 1.353 278 W CB 0.472 29.991 29.460 0.099 0.000 1.080 278 W HN 0.673 nan 8.180 nan 0.000 0.594 279 G N 0.206 109.130 108.800 0.207 0.000 2.687 279 G HA2 0.511 4.471 3.960 -0.001 0.000 0.301 279 G HA3 0.511 4.471 3.960 -0.001 0.000 0.301 279 G C -1.700 173.260 174.900 0.099 0.000 1.416 279 G CA -0.596 44.596 45.100 0.154 0.000 1.005 279 G HN -0.074 nan 8.290 nan 0.000 0.509 280 V N -0.908 119.077 119.914 0.119 0.000 2.789 280 V HA 0.888 5.007 4.120 -0.001 0.000 0.311 280 V C -0.994 175.186 176.094 0.143 0.000 1.073 280 V CA -1.316 61.051 62.300 0.112 0.000 0.921 280 V CB 2.117 34.010 31.823 0.116 0.000 1.009 280 V HN 0.634 nan 8.190 nan 0.000 0.426 281 K N 2.024 122.507 120.400 0.137 0.000 2.532 281 K HA 0.549 4.869 4.320 -0.001 0.000 0.265 281 K C -1.758 174.920 176.600 0.130 0.000 0.948 281 K CA -0.504 55.906 56.287 0.204 0.000 0.842 281 K CB 2.672 35.354 32.500 0.303 0.000 1.392 281 K HN 0.782 nan 8.250 nan 0.000 0.436 282 Y N 1.370 121.774 120.300 0.173 0.000 2.307 282 Y HA 0.111 4.660 4.550 -0.001 0.000 0.324 282 Y C 1.376 177.151 175.900 -0.208 0.000 1.238 282 Y CA -0.098 58.018 58.100 0.027 0.000 1.280 282 Y CB 0.831 39.325 38.460 0.058 0.000 1.248 282 Y HN 0.635 nan 8.280 nan 0.000 0.508 283 N N -0.048 118.358 118.700 -0.489 0.000 2.366 283 N HA 0.110 4.849 4.740 -0.001 0.000 0.277 283 N C 1.150 176.396 175.510 -0.440 0.000 1.275 283 N CA 0.118 52.492 53.050 -1.127 0.000 0.964 283 N CB 0.033 37.407 38.487 -1.855 0.000 1.167 283 N HN 0.745 nan 8.380 nan 0.000 0.568 284 G N -0.353 108.214 108.800 -0.387 0.000 2.422 284 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 284 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 284 G C 1.061 175.908 174.900 -0.089 0.000 1.146 284 G CA 1.062 46.075 45.100 -0.145 0.000 0.769 284 G HN 0.846 nan 8.290 nan 0.000 0.547 285 N N -0.204 118.433 118.700 -0.105 0.000 2.280 285 N HA 0.197 4.936 4.740 -0.001 0.000 0.192 285 N C 1.499 176.973 175.510 -0.060 0.000 1.109 285 N CA 0.921 53.937 53.050 -0.057 0.000 0.855 285 N CB -0.057 38.412 38.487 -0.030 0.000 0.974 285 N HN 0.527 nan 8.380 nan 0.000 0.482 286 G N -0.034 108.720 108.800 -0.076 0.000 2.159 286 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.256 286 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.256 286 G C 0.783 175.706 174.900 0.038 0.000 0.977 286 G CA 0.726 45.788 45.100 -0.062 0.000 0.652 286 G HN 0.788 nan 8.290 nan 0.000 0.531 287 S N -1.193 114.507 115.700 -0.000 0.000 2.575 287 S HA 0.443 4.912 4.470 -0.001 0.000 0.215 287 S C 0.724 175.338 174.600 0.024 0.000 0.966 287 S CA 0.628 58.835 58.200 0.011 0.000 0.911 287 S CB 0.471 63.675 63.200 0.005 0.000 0.780 287 S HN 0.353 nan 8.310 nan 0.000 0.514 288 K N 0.875 121.261 120.400 -0.023 0.000 2.422 288 K HA 0.561 4.880 4.320 -0.001 0.000 0.251 288 K C -1.311 175.261 176.600 -0.046 0.000 0.933 288 K CA -0.437 55.806 56.287 -0.073 0.000 0.798 288 K CB 2.132 34.478 32.500 -0.257 0.000 1.238 288 K HN 0.185 nan 8.250 nan 0.000 0.428 289 I N 1.127 121.697 120.570 -0.001 0.000 2.493 289 I HA 0.333 4.502 4.170 -0.001 0.000 0.298 289 I C -0.385 175.765 176.117 0.055 0.000 0.998 289 I CA -1.262 60.007 61.300 -0.051 0.000 1.137 289 I CB 2.202 40.137 38.000 -0.108 0.000 1.310 289 I HN 0.130 nan 8.210 nan 0.000 0.445 290 V N 5.727 125.722 119.914 0.134 0.000 2.459 290 V HA 0.674 4.793 4.120 -0.001 0.000 0.295 290 V C -0.269 175.817 176.094 -0.013 0.000 1.029 290 V CA -0.031 62.271 62.300 0.004 0.000 0.874 290 V CB 1.852 33.660 31.823 -0.025 0.000 0.985 290 V HN 0.856 nan 8.190 nan 0.000 0.438 291 S N 6.200 121.854 115.700 -0.078 0.000 2.542 291 S HA 0.926 5.395 4.470 -0.001 0.000 0.293 291 S C -0.795 173.772 174.600 -0.055 0.000 1.089 291 S CA -0.270 57.932 58.200 0.002 0.000 0.961 291 S CB 1.745 65.048 63.200 0.171 0.000 1.062 291 S HN 1.803 nan 8.310 nan 0.000 0.483 292 V N -1.263 118.602 119.914 -0.082 0.000 3.147 292 V HA 1.059 5.178 4.120 -0.001 0.000 0.306 292 V C 0.014 176.070 176.094 -0.062 0.000 1.209 292 V CA 0.121 62.372 62.300 -0.082 0.000 1.023 292 V CB 1.215 33.017 31.823 -0.036 0.000 1.059 292 V HN 1.557 nan 8.190 nan 0.000 0.435 293 G N 1.007 109.804 108.800 -0.006 0.000 2.578 293 G HA2 0.444 4.403 3.960 -0.001 0.000 0.302 293 G HA3 0.444 4.403 3.960 -0.001 0.000 0.302 293 G C -0.643 174.390 174.900 0.221 0.000 1.243 293 G CA 0.282 45.477 45.100 0.159 0.000 0.843 293 G HN 0.597 nan 8.290 nan 0.000 0.486 294 D N 0.412 120.992 120.400 0.301 0.000 2.218 294 D HA -0.035 4.604 4.640 -0.001 0.000 0.204 294 D C 1.845 178.214 176.300 0.116 0.000 0.976 294 D CA 1.605 55.747 54.000 0.238 0.000 0.853 294 D CB 0.033 40.984 40.800 0.252 0.000 0.939 294 D HN 0.465 nan 8.370 nan 0.000 0.481 295 D N -0.208 120.252 120.400 0.099 0.000 2.363 295 D HA -0.095 4.544 4.640 -0.001 0.000 0.226 295 D C 0.246 176.570 176.300 0.040 0.000 1.020 295 D CA 0.159 54.202 54.000 0.072 0.000 0.892 295 D CB -0.427 40.430 40.800 0.095 0.000 0.900 295 D HN 0.101 nan 8.370 nan 0.000 0.531 296 Q N -1.106 118.714 119.800 0.033 0.000 2.489 296 Q HA -0.195 4.144 4.340 -0.001 0.000 0.259 296 Q C -0.760 175.247 176.000 0.012 0.000 0.934 296 Q CA 1.065 56.886 55.803 0.031 0.000 1.131 296 Q CB -1.813 26.950 28.738 0.042 0.000 1.472 296 Q HN 0.544 nan 8.270 nan 0.000 0.560 297 E N 0.036 120.211 120.200 -0.042 0.000 2.221 297 E HA 0.631 4.980 4.350 -0.001 0.000 0.268 297 E C -0.399 176.078 176.600 -0.205 0.000 0.933 297 E CA -0.932 55.385 56.400 -0.138 0.000 0.809 297 E CB 1.463 31.027 29.700 -0.228 0.000 1.190 297 E HN 0.128 nan 8.360 nan 0.000 0.406 298 I N 1.916 122.332 120.570 -0.256 0.000 2.389 298 I HA 0.269 4.438 4.170 -0.001 0.000 0.288 298 I C -0.515 175.488 176.117 -0.190 0.000 0.999 298 I CA -0.426 60.708 61.300 -0.277 0.000 1.129 298 I CB 1.079 38.823 38.000 -0.426 0.000 1.288 298 I HN 0.362 nan 8.210 nan 0.000 0.444 299 H N 6.139 125.066 119.070 -0.237 0.000 2.466 299 H HA 0.542 5.097 4.556 -0.001 0.000 0.338 299 H C -0.733 174.263 175.328 -0.553 0.000 1.091 299 H CA -1.038 54.752 56.048 -0.430 0.000 1.207 299 H CB 2.218 31.602 29.762 -0.630 0.000 1.466 299 H HN 0.288 nan 8.280 nan 0.000 0.493 300 I N 4.021 124.388 120.570 -0.340 0.000 2.378 300 I HA 0.152 4.322 4.170 -0.001 0.000 0.291 300 I C -0.717 175.160 176.117 -0.400 0.000 0.992 300 I CA -0.676 60.402 61.300 -0.371 0.000 1.154 300 I CB 0.648 38.462 38.000 -0.309 0.000 1.315 300 I HN 0.527 nan 8.210 nan 0.000 0.448 301 Y N 2.897 123.088 120.300 -0.181 0.000 2.387 301 Y HA 0.363 4.912 4.550 -0.001 0.000 0.330 301 Y C 0.494 176.346 175.900 -0.079 0.000 1.133 301 Y CA -0.923 57.028 58.100 -0.249 0.000 1.152 301 Y CB 0.830 38.929 38.460 -0.600 0.000 1.215 301 Y HN 0.447 nan 8.280 nan 0.000 0.466 302 D N 0.829 121.334 120.400 0.175 0.000 2.264 302 D HA 0.480 5.119 4.640 -0.001 0.000 0.249 302 D C -1.274 175.077 176.300 0.085 0.000 1.070 302 D CA 0.018 54.092 54.000 0.123 0.000 0.912 302 D CB 0.767 41.636 40.800 0.114 0.000 1.193 302 D HN 0.552 nan 8.370 nan 0.000 0.427 303 C N 4.243 123.524 119.300 -0.033 0.000 2.686 303 C HA 0.544 5.004 4.460 -0.001 0.000 0.318 303 C C -1.984 172.820 174.990 -0.310 0.000 1.160 303 C CA -1.125 57.732 59.018 -0.268 0.000 1.396 303 C CB 1.689 29.426 27.740 -0.005 0.000 1.924 303 C HN 0.608 nan 8.230 nan 0.000 0.471 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.925 63.100 -0.292 0.000 0.800 304 P CB 0.000 31.507 31.700 -0.322 0.000 0.726