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 2ag5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGRLDGKVII LTAAAQGIGQ AAALAFAREG AKVIATDINE SKLQELEKYP DATA SEQUENCE GIQTRVLDVT KKKQIDQFAN EVERLDVLFN VAGFVHHGTV LDCEEKDWDF DATA SEQUENCE SMNLNVRSMY LMIKAFLPKM LAQKSGNIIN MSSVASSVKG VVNRCVYSTT DATA SEQUENCE KAAVIGLTKS VAADFIQQGI RCNCVCPGTV DTPSLQERIQ ARGNPEEARN DATA SEQUENCE DFLKRQKTGR FATAEEIAML CVYLASDESA YVTGNPVIID GGWSLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 G N 2.496 111.311 108.800 0.026 0.000 2.554 2 G HA2 0.370 4.330 3.960 -0.001 0.000 0.238 2 G HA3 0.370 4.330 3.960 -0.001 0.000 0.238 2 G C 0.573 175.490 174.900 0.028 0.000 1.259 2 G CA -0.380 44.740 45.100 0.033 0.000 0.843 2 G HN 1.063 nan 8.290 nan 0.000 0.582 3 R N 0.235 120.757 120.500 0.036 0.000 2.285 3 R HA 0.056 4.396 4.340 -0.001 0.000 0.213 3 R C 1.139 177.445 176.300 0.009 0.000 1.068 3 R CA 0.561 56.678 56.100 0.030 0.000 1.004 3 R CB -0.059 30.271 30.300 0.049 0.000 0.873 3 R HN 0.381 nan 8.270 nan 0.000 0.467 4 L N 0.362 121.591 121.223 0.009 0.000 3.110 4 L HA 0.190 4.529 4.340 -0.001 0.000 0.266 4 L C -0.005 176.853 176.870 -0.021 0.000 1.257 4 L CA -0.388 54.438 54.840 -0.024 0.000 1.038 4 L CB 0.317 42.358 42.059 -0.029 0.000 1.395 4 L HN 0.062 nan 8.230 nan 0.000 0.566 5 D N 1.010 121.406 120.400 -0.007 0.000 2.455 5 D HA 0.085 4.725 4.640 -0.001 0.000 0.241 5 D C 1.204 177.495 176.300 -0.015 0.000 1.138 5 D CA 1.615 55.613 54.000 -0.003 0.000 0.877 5 D CB 1.328 42.129 40.800 0.003 0.000 1.187 5 D HN 0.419 nan 8.370 nan 0.000 0.451 6 G N 3.204 111.997 108.800 -0.013 0.000 2.205 6 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.261 6 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.261 6 G C 0.295 175.176 174.900 -0.033 0.000 0.980 6 G CA 0.116 45.205 45.100 -0.019 0.000 0.632 6 G HN 0.475 nan 8.290 nan 0.000 0.533 7 K N 0.677 121.048 120.400 -0.048 0.000 2.234 7 K HA 0.577 4.897 4.320 -0.001 0.000 0.282 7 K C 0.170 176.727 176.600 -0.072 0.000 1.039 7 K CA -0.453 55.786 56.287 -0.079 0.000 0.928 7 K CB 1.948 34.373 32.500 -0.126 0.000 1.039 7 K HN 0.114 nan 8.250 nan 0.000 0.470 8 V N 5.645 125.515 119.914 -0.073 0.000 2.370 8 V HA 0.394 4.513 4.120 -0.001 0.000 0.279 8 V C 0.249 176.283 176.094 -0.100 0.000 1.029 8 V CA -0.623 61.641 62.300 -0.061 0.000 0.870 8 V CB 0.724 32.523 31.823 -0.039 0.000 0.984 8 V HN 0.527 nan 8.190 nan 0.000 0.451 9 I N 6.297 126.811 120.570 -0.093 0.000 2.436 9 I HA 0.514 4.684 4.170 -0.001 0.000 0.289 9 I C -0.587 175.511 176.117 -0.032 0.000 1.010 9 I CA -0.457 60.769 61.300 -0.124 0.000 1.098 9 I CB 2.070 39.917 38.000 -0.255 0.000 1.266 9 I HN 0.393 nan 8.210 nan 0.000 0.434 10 I N 7.098 127.628 120.570 -0.067 0.000 2.377 10 I HA 0.471 4.641 4.170 -0.001 0.000 0.293 10 I C -0.358 175.781 176.117 0.037 0.000 0.987 10 I CA -0.676 60.604 61.300 -0.034 0.000 1.185 10 I CB 1.620 39.475 38.000 -0.242 0.000 1.341 10 I HN 0.434 nan 8.210 nan 0.000 0.455 11 L N 3.416 124.697 121.223 0.096 0.000 2.327 11 L HA 0.851 5.190 4.340 -0.001 0.000 0.258 11 L C -0.221 176.646 176.870 -0.006 0.000 1.024 11 L CA -0.582 54.305 54.840 0.078 0.000 0.825 11 L CB 2.109 44.276 42.059 0.180 0.000 1.386 11 L HN 0.553 nan 8.230 nan 0.000 0.417 12 T N -2.365 112.136 114.554 -0.088 0.000 2.948 12 T HA 0.683 5.033 4.350 -0.001 0.000 0.285 12 T C 0.686 175.308 174.700 -0.130 0.000 1.019 12 T CA -0.218 61.830 62.100 -0.087 0.000 1.013 12 T CB 1.484 70.309 68.868 -0.070 0.000 1.117 12 T HN 2.045 nan 8.240 nan 0.000 0.533 13 A N -0.418 122.346 122.820 -0.093 0.000 2.704 13 A HA -0.037 4.283 4.320 -0.001 0.000 0.299 13 A C 1.439 178.964 177.584 -0.098 0.000 1.507 13 A CA 0.892 52.877 52.037 -0.088 0.000 0.776 13 A CB -2.120 16.821 19.000 -0.098 0.000 1.027 13 A HN 1.905 nan 8.150 nan 0.000 0.475 14 A N -1.196 121.574 122.820 -0.084 0.000 2.238 14 A HA 0.529 4.849 4.320 -0.001 0.000 0.208 14 A C 2.059 179.601 177.584 -0.070 0.000 1.177 14 A CA 1.369 53.358 52.037 -0.080 0.000 0.804 14 A CB -0.452 18.515 19.000 -0.055 0.000 0.823 14 A HN 2.060 nan 8.150 nan 0.000 0.482 15 A N -0.519 122.266 122.820 -0.057 0.000 2.072 15 A HA 0.249 4.569 4.320 -0.001 0.000 0.216 15 A C 1.017 178.574 177.584 -0.045 0.000 1.156 15 A CA 1.082 53.092 52.037 -0.045 0.000 0.701 15 A CB -0.112 18.869 19.000 -0.032 0.000 0.816 15 A HN 0.756 nan 8.150 nan 0.000 0.458 16 Q N -4.160 115.610 119.800 -0.049 0.000 2.707 16 Q HA 0.511 4.851 4.340 -0.001 0.000 0.307 16 Q C 0.388 176.355 176.000 -0.054 0.000 0.934 16 Q CA -0.599 55.176 55.803 -0.046 0.000 0.753 16 Q CB 0.298 29.018 28.738 -0.031 0.000 1.478 16 Q HN 1.255 nan 8.270 nan 0.000 0.458 17 G N 0.721 109.491 108.800 -0.050 0.000 2.566 17 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.280 17 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.280 17 G C 0.550 175.417 174.900 -0.056 0.000 1.225 17 G CA 0.371 45.440 45.100 -0.052 0.000 0.966 17 G HN 0.763 nan 8.290 nan 0.000 0.560 18 I N 1.757 122.297 120.570 -0.049 0.000 2.226 18 I HA -0.030 4.140 4.170 -0.001 0.000 0.245 18 I C 3.051 179.134 176.117 -0.057 0.000 1.100 18 I CA 2.041 63.323 61.300 -0.030 0.000 1.374 18 I CB -0.595 37.410 38.000 0.009 0.000 1.057 18 I HN 0.660 nan 8.210 nan 0.000 0.413 19 G N -0.394 108.344 108.800 -0.104 0.000 2.418 19 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 19 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 19 G C 1.545 176.375 174.900 -0.116 0.000 1.158 19 G CA 0.650 45.663 45.100 -0.144 0.000 0.771 19 G HN 0.410 nan 8.290 nan 0.000 0.545 20 Q N 0.187 119.923 119.800 -0.106 0.000 2.050 20 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 20 Q C 2.819 178.726 176.000 -0.154 0.000 0.980 20 Q CA 1.599 57.330 55.803 -0.120 0.000 0.840 20 Q CB -0.344 28.335 28.738 -0.099 0.000 0.898 20 Q HN 0.378 nan 8.270 nan 0.000 0.424 21 A N 0.791 123.533 122.820 -0.131 0.000 1.940 21 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 21 A C 2.265 179.720 177.584 -0.215 0.000 1.176 21 A CA 1.784 53.737 52.037 -0.141 0.000 0.631 21 A CB -0.945 18.000 19.000 -0.091 0.000 0.814 21 A HN 0.580 nan 8.150 nan 0.000 0.446 22 A N -0.149 122.520 122.820 -0.252 0.000 1.873 22 A HA 0.183 4.503 4.320 -0.001 0.000 0.215 22 A C 2.534 179.656 177.584 -0.770 0.000 1.186 22 A CA 2.070 53.769 52.037 -0.563 0.000 0.616 22 A CB -1.104 17.721 19.000 -0.292 0.000 0.823 22 A HN 1.069 nan 8.150 nan 0.000 0.442 23 A N -0.045 122.568 122.820 -0.344 0.000 1.865 23 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 23 A C 2.195 179.688 177.584 -0.152 0.000 1.191 23 A CA 1.651 53.599 52.037 -0.148 0.000 0.623 23 A CB -0.733 18.218 19.000 -0.082 0.000 0.826 23 A HN 0.476 nan 8.150 nan 0.000 0.444 24 L N -1.027 120.059 121.223 -0.228 0.000 2.042 24 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 24 L C 3.130 179.930 176.870 -0.117 0.000 1.076 24 L CA 1.297 56.000 54.840 -0.227 0.000 0.749 24 L CB -0.707 41.169 42.059 -0.305 0.000 0.893 24 L HN 0.493 nan 8.230 nan 0.000 0.432 25 A N -0.147 122.573 122.820 -0.168 0.000 1.898 25 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 25 A C 1.980 179.595 177.584 0.052 0.000 1.181 25 A CA 1.287 53.269 52.037 -0.092 0.000 0.620 25 A CB -0.610 18.300 19.000 -0.151 0.000 0.819 25 A HN 0.263 nan 8.150 nan 0.000 0.442 26 F N 0.316 120.273 119.950 0.010 0.000 2.102 26 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 26 F C 2.859 178.668 175.800 0.015 0.000 1.105 26 F CA 0.386 58.392 58.000 0.010 0.000 1.239 26 F CB -1.290 37.720 39.000 0.016 0.000 0.991 26 F HN 0.270 nan 8.300 nan 0.000 0.474 27 A N 0.928 123.872 122.820 0.207 0.000 1.908 27 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 27 A C 2.312 179.964 177.584 0.113 0.000 1.181 27 A CA 1.911 54.030 52.037 0.136 0.000 0.627 27 A CB -0.871 18.195 19.000 0.110 0.000 0.818 27 A HN 0.491 nan 8.150 nan 0.000 0.445 28 R N -1.019 119.541 120.500 0.100 0.000 2.235 28 R HA 0.013 4.352 4.340 -0.001 0.000 0.213 28 R C 0.406 176.754 176.300 0.080 0.000 1.059 28 R CA 1.294 57.446 56.100 0.087 0.000 0.997 28 R CB -0.131 30.215 30.300 0.075 0.000 0.884 28 R HN 0.254 nan 8.270 nan 0.000 0.462 29 E N 0.455 120.712 120.200 0.095 0.000 2.444 29 E HA 0.110 4.459 4.350 -0.001 0.000 0.191 29 E C 0.696 177.336 176.600 0.067 0.000 1.041 29 E CA 0.437 56.887 56.400 0.084 0.000 0.883 29 E CB 0.944 30.708 29.700 0.108 0.000 1.024 29 E HN 0.634 nan 8.360 nan 0.000 0.470 30 G N 0.991 109.832 108.800 0.068 0.000 2.157 30 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 30 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 30 G C 0.591 175.515 174.900 0.040 0.000 0.979 30 G CA 0.159 45.288 45.100 0.049 0.000 0.650 30 G HN 0.507 nan 8.290 nan 0.000 0.529 31 A N -0.033 122.818 122.820 0.052 0.000 2.425 31 A HA 0.583 4.903 4.320 -0.001 0.000 0.242 31 A C 0.599 178.210 177.584 0.044 0.000 1.077 31 A CA 0.214 52.266 52.037 0.026 0.000 0.781 31 A CB 0.410 19.416 19.000 0.010 0.000 1.020 31 A HN 0.183 nan 8.150 nan 0.000 0.494 32 K N 1.520 121.934 120.400 0.022 0.000 2.262 32 K HA 0.416 4.736 4.320 -0.001 0.000 0.282 32 K C -0.968 175.659 176.600 0.044 0.000 1.066 32 K CA -0.129 56.180 56.287 0.035 0.000 0.901 32 K CB 1.054 33.568 32.500 0.023 0.000 1.089 32 K HN 0.353 nan 8.250 nan 0.000 0.476 33 V N 5.244 125.204 119.914 0.075 0.000 2.459 33 V HA 0.450 4.569 4.120 -0.001 0.000 0.295 33 V C 0.220 176.369 176.094 0.092 0.000 1.029 33 V CA -0.866 61.495 62.300 0.101 0.000 0.874 33 V CB 1.556 33.471 31.823 0.155 0.000 0.985 33 V HN 0.533 nan 8.190 nan 0.000 0.438 34 I N 4.376 125.005 120.570 0.099 0.000 2.371 34 I HA 0.613 4.782 4.170 -0.001 0.000 0.282 34 I C 0.386 176.563 176.117 0.098 0.000 1.031 34 I CA -0.277 61.091 61.300 0.112 0.000 1.180 34 I CB 1.393 39.505 38.000 0.187 0.000 1.336 34 I HN 0.661 nan 8.210 nan 0.000 0.467 35 A N 4.747 127.599 122.820 0.055 0.000 2.276 35 A HA 0.789 5.109 4.320 -0.001 0.000 0.316 35 A C 0.137 177.702 177.584 -0.031 0.000 1.229 35 A CA -0.361 51.691 52.037 0.024 0.000 0.851 35 A CB 0.637 19.646 19.000 0.015 0.000 1.165 35 A HN 0.666 nan 8.150 nan 0.000 0.513 36 T N -0.467 114.057 114.554 -0.051 0.000 2.907 36 T HA 0.787 5.137 4.350 -0.001 0.000 0.292 36 T C -1.092 173.560 174.700 -0.080 0.000 1.043 36 T CA -0.602 61.435 62.100 -0.105 0.000 1.003 36 T CB 2.174 70.941 68.868 -0.169 0.000 1.084 36 T HN 0.649 nan 8.240 nan 0.000 0.483 37 D N 0.528 120.878 120.400 -0.083 0.000 2.710 37 D HA 0.223 4.863 4.640 -0.001 0.000 0.276 37 D C 0.280 176.546 176.300 -0.057 0.000 1.267 37 D CA -0.627 53.337 54.000 -0.060 0.000 0.772 37 D CB 2.597 43.367 40.800 -0.049 0.000 1.299 37 D HN 0.573 nan 8.370 nan 0.000 0.421 38 I N 0.874 121.422 120.570 -0.037 0.000 2.716 38 I HA -0.045 4.125 4.170 -0.001 0.000 0.259 38 I C 0.613 176.717 176.117 -0.021 0.000 1.172 38 I CA 0.392 61.676 61.300 -0.027 0.000 1.478 38 I CB 0.179 38.172 38.000 -0.012 0.000 1.104 38 I HN 0.142 nan 8.210 nan 0.000 0.439 39 N N 1.788 120.477 118.700 -0.019 0.000 2.521 39 N HA -0.038 4.702 4.740 -0.001 0.000 0.236 39 N C 0.729 176.228 175.510 -0.018 0.000 1.067 39 N CA 0.297 53.339 53.050 -0.013 0.000 0.939 39 N CB 0.695 39.178 38.487 -0.008 0.000 1.201 39 N HN 0.288 nan 8.380 nan 0.000 0.511 40 E N 1.859 122.049 120.200 -0.017 0.000 2.047 40 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 40 E C 1.378 177.972 176.600 -0.012 0.000 0.987 40 E CA 1.415 57.803 56.400 -0.019 0.000 0.799 40 E CB 0.181 29.869 29.700 -0.019 0.000 0.752 40 E HN 0.694 nan 8.360 nan 0.000 0.449 41 S N 0.452 116.148 115.700 -0.007 0.000 2.368 41 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 41 S C 1.984 176.585 174.600 0.001 0.000 1.030 41 S CA 1.402 59.601 58.200 -0.001 0.000 0.999 41 S CB -0.254 62.946 63.200 0.000 0.000 0.844 41 S HN 0.050 nan 8.310 nan 0.000 0.459 42 K N 1.276 121.676 120.400 -0.001 0.000 2.057 42 K HA 0.150 4.470 4.320 -0.001 0.000 0.206 42 K C 2.004 178.602 176.600 -0.002 0.000 1.050 42 K CA 1.023 57.310 56.287 -0.000 0.000 0.935 42 K CB -0.928 31.570 32.500 -0.004 0.000 0.715 42 K HN 0.366 nan 8.250 nan 0.000 0.439 43 L N 1.433 122.650 121.223 -0.010 0.000 2.083 43 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 43 L C 2.299 179.169 176.870 0.000 0.000 1.083 43 L CA 2.392 57.223 54.840 -0.015 0.000 0.752 43 L CB -1.063 40.980 42.059 -0.027 0.000 0.899 43 L HN 0.437 nan 8.230 nan 0.000 0.433 44 Q N -1.494 118.309 119.800 0.005 0.000 2.364 44 Q HA -0.160 4.180 4.340 -0.001 0.000 0.207 44 Q C 1.814 177.836 176.000 0.037 0.000 0.970 44 Q CA 1.298 57.111 55.803 0.016 0.000 0.888 44 Q CB -1.091 27.653 28.738 0.009 0.000 0.951 44 Q HN 0.762 nan 8.270 nan 0.000 0.469 45 E N 0.792 121.018 120.200 0.043 0.000 2.171 45 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 45 E C 2.030 178.717 176.600 0.145 0.000 0.997 45 E CA 1.634 58.081 56.400 0.078 0.000 0.810 45 E CB -0.373 29.368 29.700 0.070 0.000 0.738 45 E HN 0.550 nan 8.360 nan 0.000 0.467 46 L N 1.013 122.300 121.223 0.106 0.000 2.275 46 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 46 L C 2.178 179.167 176.870 0.199 0.000 1.119 46 L CA 0.558 55.479 54.840 0.135 0.000 0.790 46 L CB -0.320 41.742 42.059 0.006 0.000 0.919 46 L HN 0.062 nan 8.230 nan 0.000 0.443 47 E N 0.909 121.183 120.200 0.123 0.000 2.267 47 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 47 E C 1.769 178.428 176.600 0.098 0.000 0.998 47 E CA 0.966 57.423 56.400 0.095 0.000 0.830 47 E CB -0.044 29.688 29.700 0.054 0.000 0.751 47 E HN 0.551 nan 8.360 nan 0.000 0.491 48 K N -0.080 120.385 120.400 0.109 0.000 2.504 48 K HA -0.038 4.282 4.320 -0.001 0.000 0.195 48 K C 0.140 176.694 176.600 -0.077 0.000 1.036 48 K CA 0.278 56.562 56.287 -0.005 0.000 0.984 48 K CB 0.049 32.498 32.500 -0.086 0.000 0.788 48 K HN 0.105 nan 8.250 nan 0.000 0.488 49 Y N 1.711 122.018 120.300 0.012 0.000 2.327 49 Y HA 0.168 4.717 4.550 -0.000 0.000 0.336 49 Y C -2.140 173.772 175.900 0.021 0.000 1.035 49 Y CA -2.990 55.120 58.100 0.016 0.000 1.165 49 Y CB 0.574 39.044 38.460 0.017 0.000 1.181 49 Y HN -0.075 nan 8.280 nan 0.000 0.494 50 P HA 0.049 nan 4.420 nan 0.000 0.262 50 P C 0.755 178.123 177.300 0.114 0.000 1.182 50 P CA 1.352 64.507 63.100 0.092 0.000 0.761 50 P CB 0.538 32.276 31.700 0.062 0.000 0.795 51 G N 2.456 111.310 108.800 0.089 0.000 2.194 51 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.236 51 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.236 51 G C 0.035 174.989 174.900 0.090 0.000 0.987 51 G CA -0.378 44.773 45.100 0.084 0.000 0.635 51 G HN 0.497 nan 8.290 nan 0.000 0.520 52 I N 1.967 122.598 120.570 0.102 0.000 2.354 52 I HA 0.452 4.622 4.170 -0.001 0.000 0.292 52 I C 0.410 176.573 176.117 0.077 0.000 0.989 52 I CA -0.779 60.576 61.300 0.091 0.000 1.188 52 I CB 1.601 39.656 38.000 0.091 0.000 1.342 52 I HN 0.402 nan 8.210 nan 0.000 0.457 53 Q N 4.752 124.591 119.800 0.066 0.000 2.345 53 Q HA 0.712 5.051 4.340 -0.001 0.000 0.268 53 Q C -0.888 175.135 176.000 0.039 0.000 1.054 53 Q CA -0.809 55.026 55.803 0.053 0.000 0.835 53 Q CB 2.367 31.139 28.738 0.057 0.000 1.339 53 Q HN 0.650 nan 8.270 nan 0.000 0.447 54 T N -0.482 114.084 114.554 0.019 0.000 2.932 54 T HA 0.722 5.072 4.350 -0.001 0.000 0.289 54 T C -0.617 174.053 174.700 -0.051 0.000 1.039 54 T CA -0.997 61.096 62.100 -0.013 0.000 1.024 54 T CB 2.048 70.909 68.868 -0.011 0.000 1.090 54 T HN 0.727 nan 8.240 nan 0.000 0.496 55 R N 1.469 121.901 120.500 -0.113 0.000 2.536 55 R HA 0.474 4.813 4.340 -0.001 0.000 0.269 55 R C -1.531 174.648 176.300 -0.203 0.000 1.113 55 R CA -0.628 55.364 56.100 -0.181 0.000 0.948 55 R CB 2.224 32.326 30.300 -0.329 0.000 1.237 55 R HN 0.668 nan 8.270 nan 0.000 0.441 56 V N 4.797 124.620 119.914 -0.151 0.000 2.585 56 V HA 0.197 4.316 4.120 -0.001 0.000 0.296 56 V C -0.103 175.887 176.094 -0.173 0.000 1.035 56 V CA 0.010 62.233 62.300 -0.128 0.000 1.084 56 V CB 0.879 32.656 31.823 -0.077 0.000 0.953 56 V HN 0.560 nan 8.190 nan 0.000 0.483 57 L N 4.507 125.645 121.223 -0.142 0.000 2.639 57 L HA 0.497 4.836 4.340 -0.001 0.000 0.264 57 L C -1.006 175.829 176.870 -0.058 0.000 0.948 57 L CA -0.229 54.537 54.840 -0.125 0.000 0.912 57 L CB 1.892 43.835 42.059 -0.193 0.000 1.294 57 L HN 0.681 nan 8.230 nan 0.000 0.412 58 D N 3.417 123.798 120.400 -0.032 0.000 2.313 58 D HA 0.187 4.826 4.640 -0.001 0.000 0.239 58 D C 1.122 177.419 176.300 -0.005 0.000 1.142 58 D CA -0.053 53.936 54.000 -0.018 0.000 0.847 58 D CB 1.759 42.552 40.800 -0.012 0.000 1.082 58 D HN 0.465 nan 8.370 nan 0.000 0.480 59 V N 2.061 121.969 119.914 -0.009 0.000 3.510 59 V HA -0.036 4.084 4.120 -0.001 0.000 0.270 59 V C 1.590 177.678 176.094 -0.009 0.000 1.201 59 V CA 1.501 63.805 62.300 0.006 0.000 1.166 59 V CB -1.137 30.687 31.823 0.001 0.000 0.825 59 V HN 0.643 nan 8.190 nan 0.000 0.484 60 T N -3.271 111.266 114.554 -0.027 0.000 3.081 60 T HA 0.189 4.538 4.350 -0.001 0.000 0.250 60 T C 0.729 175.424 174.700 -0.009 0.000 1.100 60 T CA -0.130 61.950 62.100 -0.033 0.000 1.038 60 T CB -0.138 68.688 68.868 -0.071 0.000 0.962 60 T HN 0.387 nan 8.240 nan 0.000 0.516 61 K N 2.389 122.790 120.400 0.001 0.000 2.300 61 K HA 0.318 4.637 4.320 -0.001 0.000 0.264 61 K C 0.914 177.521 176.600 0.012 0.000 1.083 61 K CA -0.280 56.011 56.287 0.007 0.000 0.958 61 K CB 1.680 34.185 32.500 0.008 0.000 1.318 61 K HN 0.305 nan 8.250 nan 0.000 0.448 62 K N 1.713 122.116 120.400 0.006 0.000 2.089 62 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 62 K C 1.510 178.107 176.600 -0.006 0.000 1.048 62 K CA 1.789 58.072 56.287 -0.007 0.000 0.926 62 K CB 0.279 32.774 32.500 -0.009 0.000 0.714 62 K HN 0.101 nan 8.250 nan 0.000 0.448 63 K N 0.401 120.803 120.400 0.002 0.000 2.097 63 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 63 K C 2.211 178.820 176.600 0.015 0.000 1.050 63 K CA 1.698 57.986 56.287 0.002 0.000 0.938 63 K CB -0.365 32.138 32.500 0.004 0.000 0.718 63 K HN 0.474 nan 8.250 nan 0.000 0.442 64 Q N -0.262 119.553 119.800 0.026 0.000 2.050 64 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 64 Q C 2.267 178.327 176.000 0.100 0.000 0.980 64 Q CA 1.787 57.618 55.803 0.046 0.000 0.840 64 Q CB -0.376 28.380 28.738 0.029 0.000 0.898 64 Q HN 0.427 nan 8.270 nan 0.000 0.424 65 I N 1.241 121.868 120.570 0.095 0.000 2.163 65 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 65 I C 1.644 177.787 176.117 0.043 0.000 1.085 65 I CA 1.185 62.572 61.300 0.145 0.000 1.347 65 I CB -0.309 37.742 38.000 0.084 0.000 1.044 65 I HN 0.162 nan 8.210 nan 0.000 0.408 66 D N 0.670 121.051 120.400 -0.033 0.000 2.144 66 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 66 D C 2.475 178.730 176.300 -0.074 0.000 0.978 66 D CA 1.612 55.547 54.000 -0.109 0.000 0.833 66 D CB -0.339 40.406 40.800 -0.092 0.000 0.961 66 D HN 0.465 nan 8.370 nan 0.000 0.470 67 Q N 0.388 120.192 119.800 0.008 0.000 2.119 67 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 67 Q C 1.973 178.040 176.000 0.112 0.000 0.972 67 Q CA 1.019 56.844 55.803 0.037 0.000 0.847 67 Q CB -1.194 27.572 28.738 0.047 0.000 0.903 67 Q HN 0.358 nan 8.270 nan 0.000 0.433 68 F N 1.576 121.516 119.950 -0.017 0.000 2.113 68 F HA 0.120 4.647 4.527 0.001 0.000 0.297 68 F C 2.552 178.369 175.800 0.029 0.000 1.103 68 F CA 1.136 59.164 58.000 0.047 0.000 1.248 68 F CB -0.908 38.165 39.000 0.121 0.000 0.999 68 F HN 0.308 nan 8.300 nan 0.000 0.475 69 A N 0.702 123.311 122.820 -0.353 0.000 1.948 69 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 69 A C 2.019 179.389 177.584 -0.356 0.000 1.177 69 A CA 2.032 53.608 52.037 -0.769 0.000 0.636 69 A CB -1.036 17.300 19.000 -1.106 0.000 0.815 69 A HN 0.526 nan 8.150 nan 0.000 0.449 70 N N -0.113 118.472 118.700 -0.191 0.000 2.381 70 N HA -0.093 4.647 4.740 -0.001 0.000 0.182 70 N C 1.442 176.924 175.510 -0.048 0.000 1.025 70 N CA 1.266 54.250 53.050 -0.109 0.000 0.888 70 N CB -0.293 38.153 38.487 -0.069 0.000 0.965 70 N HN 0.698 nan 8.380 nan 0.000 0.438 71 E N -0.311 119.890 120.200 0.001 0.000 2.285 71 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 71 E C -0.156 176.470 176.600 0.044 0.000 0.997 71 E CA 0.232 56.669 56.400 0.061 0.000 0.845 71 E CB 0.523 30.331 29.700 0.180 0.000 0.782 71 E HN -0.012 nan 8.360 nan 0.000 0.491 72 V N 2.134 122.041 119.914 -0.011 0.000 2.383 72 V HA 0.000 4.120 4.120 -0.001 0.000 0.275 72 V C 1.172 177.260 176.094 -0.010 0.000 1.036 72 V CA -0.034 62.267 62.300 0.001 0.000 0.889 72 V CB 1.410 33.231 31.823 -0.003 0.000 0.985 72 V HN 0.190 nan 8.190 nan 0.000 0.459 73 E N 6.090 126.292 120.200 0.003 0.000 2.107 73 E HA -0.048 4.301 4.350 -0.001 0.000 0.191 73 E C 0.702 177.297 176.600 -0.008 0.000 0.982 73 E CA 0.613 57.010 56.400 -0.006 0.000 0.809 73 E CB 0.405 30.105 29.700 0.001 0.000 0.756 73 E HN 0.784 nan 8.360 nan 0.000 0.459 74 R N -0.217 120.283 120.500 -0.001 0.000 2.690 74 R HA 0.519 4.858 4.340 -0.001 0.000 0.269 74 R C -1.266 175.028 176.300 -0.010 0.000 1.037 74 R CA -0.959 55.137 56.100 -0.006 0.000 0.877 74 R CB 0.819 31.111 30.300 -0.013 0.000 1.255 74 R HN 0.114 nan 8.270 nan 0.000 0.467 75 L N -1.291 119.920 121.223 -0.021 0.000 2.518 75 L HA 0.615 4.954 4.340 -0.001 0.000 0.257 75 L C -1.052 175.779 176.870 -0.065 0.000 0.980 75 L CA -0.998 53.809 54.840 -0.055 0.000 0.837 75 L CB 2.754 44.754 42.059 -0.100 0.000 1.410 75 L HN 0.629 nan 8.230 nan 0.000 0.410 76 D N 0.767 121.115 120.400 -0.087 0.000 2.323 76 D HA 0.194 4.834 4.640 -0.001 0.000 0.218 76 D C 0.215 176.445 176.300 -0.117 0.000 0.973 76 D CA 1.091 55.035 54.000 -0.094 0.000 0.890 76 D CB 1.423 42.164 40.800 -0.099 0.000 1.011 76 D HN 0.301 nan 8.370 nan 0.000 0.499 77 V N 1.597 121.423 119.914 -0.146 0.000 2.709 77 V HA 0.374 4.493 4.120 -0.001 0.000 0.308 77 V C -0.960 175.046 176.094 -0.146 0.000 1.062 77 V CA -0.957 61.246 62.300 -0.163 0.000 0.901 77 V CB 2.846 34.516 31.823 -0.255 0.000 1.003 77 V HN -0.051 nan 8.190 nan 0.000 0.425 78 L N 4.723 125.885 121.223 -0.102 0.000 2.343 78 L HA 0.671 5.011 4.340 -0.001 0.000 0.278 78 L C -1.426 175.496 176.870 0.087 0.000 0.996 78 L CA -0.213 54.581 54.840 -0.075 0.000 0.831 78 L CB 1.339 43.324 42.059 -0.123 0.000 1.232 78 L HN 0.566 nan 8.230 nan 0.000 0.413 79 F N 5.300 125.220 119.950 -0.049 0.000 2.332 79 F HA 0.498 5.025 4.527 -0.001 0.000 0.368 79 F C -0.231 175.583 175.800 0.022 0.000 1.110 79 F CA -1.146 56.869 58.000 0.026 0.000 1.087 79 F CB 0.535 39.617 39.000 0.137 0.000 1.235 79 F HN 0.494 nan 8.300 nan 0.000 0.470 80 N N 5.912 124.707 118.700 0.158 0.000 2.439 80 N HA 0.169 4.908 4.740 -0.001 0.000 0.243 80 N C 0.688 176.081 175.510 -0.195 0.000 1.088 80 N CA 0.055 53.088 53.050 -0.029 0.000 0.940 80 N CB 1.925 40.436 38.487 0.039 0.000 1.180 80 N HN 0.440 nan 8.380 nan 0.000 0.505 81 V N 0.762 120.454 119.914 -0.370 0.000 3.085 81 V HA 0.148 4.268 4.120 -0.001 0.000 0.245 81 V C 1.150 177.139 176.094 -0.175 0.000 1.114 81 V CA 0.123 62.168 62.300 -0.425 0.000 1.108 81 V CB -0.228 31.214 31.823 -0.635 0.000 0.798 81 V HN 0.620 nan 8.190 nan 0.000 0.471 82 A N 0.806 123.555 122.820 -0.119 0.000 2.546 82 A HA 0.531 4.850 4.320 -0.001 0.000 0.243 82 A C 0.588 178.166 177.584 -0.010 0.000 1.063 82 A CA 1.100 53.105 52.037 -0.053 0.000 0.757 82 A CB -0.532 18.441 19.000 -0.045 0.000 0.991 82 A HN 0.749 nan 8.150 nan 0.000 0.503 83 G N 0.503 109.329 108.800 0.044 0.000 2.655 83 G HA2 0.496 4.456 3.960 -0.001 0.000 0.296 83 G HA3 0.496 4.456 3.960 -0.001 0.000 0.296 83 G C -1.377 173.654 174.900 0.217 0.000 1.485 83 G CA -0.598 44.572 45.100 0.115 0.000 0.869 83 G HN 1.042 nan 8.290 nan 0.000 0.540 84 F N 2.043 122.068 119.950 0.125 0.000 2.492 84 F HA 0.734 5.260 4.527 -0.002 0.000 0.327 84 F C -0.479 175.425 175.800 0.174 0.000 1.079 84 F CA -1.089 57.009 58.000 0.163 0.000 0.967 84 F CB 2.379 41.560 39.000 0.301 0.000 1.169 84 F HN 0.353 nan 8.300 nan 0.000 0.472 85 V N 6.054 125.447 119.914 -0.868 0.000 2.294 85 V HA 0.167 4.287 4.120 -0.001 0.000 0.272 85 V C 0.022 175.543 176.094 -0.954 0.000 1.027 85 V CA -0.647 61.126 62.300 -0.879 0.000 0.823 85 V CB 0.367 31.654 31.823 -0.893 0.000 1.030 85 V HN 0.751 nan 8.190 nan 0.000 0.457 86 H N 5.092 123.876 119.070 -0.478 0.000 2.683 86 H HA 0.180 4.736 4.556 -0.001 0.000 0.339 86 H C -0.558 174.752 175.328 -0.030 0.000 1.081 86 H CA -0.316 55.672 56.048 -0.100 0.000 1.432 86 H CB 0.751 30.646 29.762 0.221 0.000 1.462 86 H HN 0.738 nan 8.280 nan 0.000 0.557 87 H N 3.631 122.319 119.070 -0.636 0.000 2.604 87 H HA 0.395 4.951 4.556 -0.001 0.000 0.306 87 H C -0.434 174.631 175.328 -0.438 0.000 1.075 87 H CA 0.522 56.327 56.048 -0.404 0.000 1.357 87 H CB 0.284 29.901 29.762 -0.243 0.000 1.426 87 H HN 0.983 nan 8.280 nan 0.000 0.470 88 G N 3.011 111.469 108.800 -0.570 0.000 2.350 88 G HA2 0.020 3.979 3.960 -0.001 0.000 0.305 88 G HA3 0.020 3.979 3.960 -0.001 0.000 0.305 88 G C -0.423 174.447 174.900 -0.051 0.000 1.479 88 G CA -0.376 44.561 45.100 -0.272 0.000 0.949 88 G HN 0.727 nan 8.290 nan 0.000 0.651 89 T N -1.881 112.666 114.554 -0.011 0.000 2.732 89 T HA 0.471 4.820 4.350 -0.001 0.000 0.287 89 T C 1.704 176.475 174.700 0.120 0.000 0.993 89 T CA 0.551 62.681 62.100 0.050 0.000 0.966 89 T CB 1.377 70.263 68.868 0.030 0.000 1.047 89 T HN 1.662 nan 8.240 nan 0.000 0.527 90 V N 0.727 120.709 119.914 0.113 0.000 2.453 90 V HA -0.102 4.017 4.120 -0.001 0.000 0.252 90 V C 2.335 178.472 176.094 0.072 0.000 1.068 90 V CA 1.815 64.180 62.300 0.109 0.000 1.070 90 V CB -0.996 30.860 31.823 0.056 0.000 0.664 90 V HN 0.779 nan 8.190 nan 0.000 0.461 91 L N -0.575 120.683 121.223 0.058 0.000 2.217 91 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 91 L C 1.935 178.846 176.870 0.068 0.000 1.107 91 L CA 1.294 56.160 54.840 0.044 0.000 0.783 91 L CB -0.557 41.521 42.059 0.031 0.000 0.919 91 L HN 0.343 nan 8.230 nan 0.000 0.442 92 D N -0.844 119.617 120.400 0.101 0.000 2.340 92 D HA 0.019 4.659 4.640 -0.001 0.000 0.220 92 D C 0.390 176.822 176.300 0.220 0.000 1.039 92 D CA 0.313 54.399 54.000 0.143 0.000 0.866 92 D CB 0.127 41.009 40.800 0.137 0.000 0.913 92 D HN 0.250 nan 8.370 nan 0.000 0.523 93 C N 2.910 122.324 119.300 0.191 0.000 2.303 93 C HA 0.233 4.692 4.460 -0.001 0.000 0.341 93 C C 0.809 175.861 174.990 0.103 0.000 1.244 93 C CA -0.800 58.318 59.018 0.167 0.000 1.765 93 C CB 0.291 28.170 27.740 0.232 0.000 2.379 93 C HN 0.117 nan 8.230 nan 0.000 0.530 94 E N 1.810 122.064 120.200 0.089 0.000 2.254 94 E HA 0.160 4.510 4.350 -0.001 0.000 0.261 94 E C 0.965 177.617 176.600 0.086 0.000 1.051 94 E CA -0.420 56.019 56.400 0.065 0.000 0.902 94 E CB 0.661 30.397 29.700 0.060 0.000 1.168 94 E HN 0.613 nan 8.360 nan 0.000 0.423 95 E N 0.482 120.720 120.200 0.063 0.000 2.097 95 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 95 E C 1.823 178.509 176.600 0.143 0.000 1.000 95 E CA 2.124 58.579 56.400 0.092 0.000 0.804 95 E CB -0.050 29.681 29.700 0.053 0.000 0.740 95 E HN 0.350 nan 8.360 nan 0.000 0.454 96 K N 0.830 121.289 120.400 0.097 0.000 2.148 96 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 96 K C 1.396 178.063 176.600 0.111 0.000 1.050 96 K CA 1.649 57.992 56.287 0.094 0.000 0.942 96 K CB -0.567 31.959 32.500 0.043 0.000 0.724 96 K HN 0.198 nan 8.250 nan 0.000 0.446 97 D N -0.519 119.926 120.400 0.075 0.000 2.123 97 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 97 D C 1.787 178.139 176.300 0.087 0.000 0.976 97 D CA 1.181 55.177 54.000 -0.006 0.000 0.831 97 D CB -0.416 40.229 40.800 -0.259 0.000 0.974 97 D HN 0.486 nan 8.370 nan 0.000 0.469 98 W N 2.367 123.647 121.300 -0.034 0.000 2.353 98 W HA -0.177 4.483 4.660 -0.000 0.000 0.319 98 W C 1.327 177.879 176.519 0.054 0.000 1.207 98 W CA 1.299 58.649 57.345 0.008 0.000 1.291 98 W CB -0.057 29.405 29.460 0.003 0.000 1.159 98 W HN -0.078 nan 8.180 nan 0.000 0.478 99 D N -0.174 120.383 120.400 0.260 0.000 2.144 99 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 99 D C 1.823 178.171 176.300 0.080 0.000 0.984 99 D CA 1.429 55.522 54.000 0.155 0.000 0.834 99 D CB -1.053 39.854 40.800 0.178 0.000 0.955 99 D HN 0.138 nan 8.370 nan 0.000 0.465 100 F N 1.579 121.518 119.950 -0.018 0.000 2.102 100 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 100 F C 2.447 178.225 175.800 -0.037 0.000 1.105 100 F CA 1.266 59.239 58.000 -0.045 0.000 1.239 100 F CB -0.110 38.839 39.000 -0.085 0.000 0.991 100 F HN -0.187 nan 8.300 nan 0.000 0.474 101 S N 0.139 115.884 115.700 0.076 0.000 2.383 101 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 101 S C 2.018 176.523 174.600 -0.158 0.000 1.026 101 S CA 1.238 59.444 58.200 0.010 0.000 0.981 101 S CB -0.228 63.031 63.200 0.098 0.000 0.818 101 S HN 0.300 nan 8.310 nan 0.000 0.472 102 M N 1.534 120.990 119.600 -0.240 0.000 2.175 102 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 102 M C 1.969 178.183 176.300 -0.143 0.000 1.063 102 M CA 1.171 56.327 55.300 -0.239 0.000 1.119 102 M CB -1.518 30.928 32.600 -0.257 0.000 1.377 102 M HN 0.261 nan 8.290 nan 0.000 0.415 103 N N 0.787 119.399 118.700 -0.146 0.000 2.080 103 N HA -0.130 4.610 4.740 -0.001 0.000 0.189 103 N C 1.530 176.943 175.510 -0.162 0.000 1.036 103 N CA 1.127 54.100 53.050 -0.129 0.000 0.846 103 N CB -0.288 38.115 38.487 -0.139 0.000 1.015 103 N HN 0.157 nan 8.380 nan 0.000 0.423 104 L N 0.490 121.543 121.223 -0.284 0.000 2.093 104 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 104 L C 1.148 177.946 176.870 -0.120 0.000 1.085 104 L CA 1.669 56.358 54.840 -0.252 0.000 0.755 104 L CB -0.730 41.066 42.059 -0.437 0.000 0.904 104 L HN 0.177 nan 8.230 nan 0.000 0.435 105 N N -1.958 116.684 118.700 -0.096 0.000 2.409 105 N HA 0.056 4.796 4.740 -0.001 0.000 0.174 105 N C 1.349 176.831 175.510 -0.047 0.000 1.037 105 N CA 1.205 54.227 53.050 -0.047 0.000 0.898 105 N CB 0.562 39.028 38.487 -0.036 0.000 1.010 105 N HN 0.262 nan 8.380 nan 0.000 0.445 106 V N -0.651 119.232 119.914 -0.052 0.000 3.102 106 V HA 0.180 4.299 4.120 -0.001 0.000 0.225 106 V C 2.035 178.150 176.094 0.034 0.000 1.301 106 V CA 0.001 62.288 62.300 -0.022 0.000 1.308 106 V CB 0.012 31.803 31.823 -0.052 0.000 1.129 106 V HN -0.043 nan 8.190 nan 0.000 0.502 107 R N 1.591 122.109 120.500 0.029 0.000 2.091 107 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 107 R C 2.559 178.936 176.300 0.128 0.000 1.136 107 R CA 2.066 58.234 56.100 0.114 0.000 0.959 107 R CB -0.297 30.046 30.300 0.072 0.000 0.856 107 R HN 0.697 nan 8.270 nan 0.000 0.437 108 S N 0.286 116.011 115.700 0.042 0.000 2.365 108 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 108 S C 2.063 176.688 174.600 0.042 0.000 1.039 108 S CA 1.722 59.936 58.200 0.023 0.000 1.033 108 S CB -0.396 62.797 63.200 -0.012 0.000 0.887 108 S HN 0.333 nan 8.310 nan 0.000 0.447 109 M N 0.041 119.675 119.600 0.057 0.000 2.099 109 M HA -0.022 4.457 4.480 -0.001 0.000 0.262 109 M C 2.318 178.674 176.300 0.093 0.000 1.067 109 M CA 1.950 57.290 55.300 0.066 0.000 1.124 109 M CB -0.775 31.863 32.600 0.063 0.000 1.353 109 M HN 0.488 nan 8.290 nan 0.000 0.410 110 Y N 1.948 122.258 120.300 0.017 0.000 2.069 110 Y HA -0.270 4.279 4.550 -0.001 0.000 0.278 110 Y C 1.895 177.810 175.900 0.025 0.000 1.175 110 Y CA 1.844 59.957 58.100 0.020 0.000 1.134 110 Y CB -0.769 37.698 38.460 0.012 0.000 0.965 110 Y HN 0.097 nan 8.280 nan 0.000 0.498 111 L N -0.701 120.311 121.223 -0.352 0.000 2.046 111 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 111 L C 2.589 179.352 176.870 -0.179 0.000 1.077 111 L CA 1.244 55.837 54.840 -0.412 0.000 0.747 111 L CB -0.578 41.372 42.059 -0.182 0.000 0.896 111 L HN 0.317 nan 8.230 nan 0.000 0.432 112 M N -0.442 119.144 119.600 -0.023 0.000 2.132 112 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 112 M C 2.393 178.779 176.300 0.145 0.000 1.065 112 M CA 1.836 57.216 55.300 0.134 0.000 1.122 112 M CB -0.728 31.951 32.600 0.132 0.000 1.365 112 M HN 0.211 nan 8.290 nan 0.000 0.411 113 I N -0.173 120.420 120.570 0.039 0.000 2.179 113 I HA -0.319 3.851 4.170 -0.001 0.000 0.242 113 I C 2.580 178.666 176.117 -0.052 0.000 1.088 113 I CA 1.253 62.564 61.300 0.019 0.000 1.357 113 I CB -0.456 37.560 38.000 0.026 0.000 1.051 113 I HN 0.320 nan 8.210 nan 0.000 0.409 114 K N 1.228 121.544 120.400 -0.141 0.000 2.097 114 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 114 K C 2.174 178.657 176.600 -0.195 0.000 1.049 114 K CA 1.458 57.632 56.287 -0.188 0.000 0.933 114 K CB -0.079 32.221 32.500 -0.333 0.000 0.717 114 K HN 0.300 nan 8.250 nan 0.000 0.442 115 A N -0.085 122.601 122.820 -0.222 0.000 1.930 115 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 115 A C 1.697 178.991 177.584 -0.482 0.000 1.175 115 A CA 1.173 52.990 52.037 -0.366 0.000 0.627 115 A CB -0.395 18.325 19.000 -0.467 0.000 0.815 115 A HN 0.343 nan 8.150 nan 0.000 0.443 116 F N -1.812 118.042 119.950 -0.161 0.000 2.559 116 F HA 0.164 4.690 4.527 -0.001 0.000 0.286 116 F C 1.774 177.476 175.800 -0.163 0.000 1.108 116 F CA 0.294 58.194 58.000 -0.167 0.000 1.436 116 F CB -0.210 38.692 39.000 -0.162 0.000 1.130 116 F HN 0.189 nan 8.300 nan 0.000 0.584 117 L N 1.961 123.169 121.223 -0.026 0.000 2.021 117 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 117 L C -0.864 175.905 176.870 -0.168 0.000 1.074 117 L CA 2.402 57.155 54.840 -0.146 0.000 0.760 117 L CB -1.813 40.082 42.059 -0.273 0.000 0.889 117 L HN -0.081 nan 8.230 nan 0.000 0.433 118 P HA -0.201 nan 4.420 nan 0.000 0.217 118 P C 1.339 178.581 177.300 -0.097 0.000 1.148 118 P CA 1.737 64.760 63.100 -0.128 0.000 0.828 118 P CB -0.066 31.560 31.700 -0.123 0.000 0.783 119 K N -1.054 119.295 120.400 -0.085 0.000 2.057 119 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 119 K C 2.105 178.678 176.600 -0.045 0.000 1.049 119 K CA 1.518 57.773 56.287 -0.053 0.000 0.931 119 K CB -0.475 32.014 32.500 -0.017 0.000 0.714 119 K HN 0.200 nan 8.250 nan 0.000 0.440 120 M N 0.734 120.302 119.600 -0.053 0.000 2.175 120 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 120 M C 2.131 178.395 176.300 -0.060 0.000 1.063 120 M CA 1.405 56.671 55.300 -0.057 0.000 1.119 120 M CB -0.302 32.256 32.600 -0.070 0.000 1.377 120 M HN 0.083 nan 8.290 nan 0.000 0.415 121 L N -0.062 121.111 121.223 -0.083 0.000 2.046 121 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 121 L C 2.845 179.697 176.870 -0.030 0.000 1.077 121 L CA 1.175 55.982 54.840 -0.056 0.000 0.747 121 L CB -0.986 41.028 42.059 -0.075 0.000 0.896 121 L HN 0.300 nan 8.230 nan 0.000 0.432 122 A N 0.385 123.183 122.820 -0.037 0.000 2.024 122 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 122 A C 2.128 179.699 177.584 -0.021 0.000 1.164 122 A CA 1.695 53.716 52.037 -0.026 0.000 0.643 122 A CB -0.470 18.511 19.000 -0.032 0.000 0.806 122 A HN 0.691 nan 8.150 nan 0.000 0.451 123 Q N -1.296 118.489 119.800 -0.024 0.000 2.360 123 Q HA 0.200 4.540 4.340 -0.001 0.000 0.202 123 Q C -0.178 175.813 176.000 -0.015 0.000 0.915 123 Q CA 0.243 56.035 55.803 -0.019 0.000 0.943 123 Q CB -0.182 28.542 28.738 -0.023 0.000 1.064 123 Q HN 0.519 nan 8.270 nan 0.000 0.511 124 K N 0.744 121.137 120.400 -0.011 0.000 3.035 124 K HA -0.183 4.137 4.320 -0.001 0.000 0.262 124 K C -0.691 175.906 176.600 -0.006 0.000 1.024 124 K CA 0.883 57.168 56.287 -0.002 0.000 0.748 124 K CB -1.705 30.798 32.500 0.004 0.000 1.247 124 K HN 0.312 nan 8.250 nan 0.000 0.482 125 S N -1.052 114.637 115.700 -0.017 0.000 2.563 125 S HA 0.680 5.150 4.470 -0.001 0.000 0.279 125 S C -0.783 173.795 174.600 -0.036 0.000 1.155 125 S CA 0.010 58.196 58.200 -0.023 0.000 0.928 125 S CB 2.008 65.194 63.200 -0.024 0.000 1.107 125 S HN 0.625 nan 8.310 nan 0.000 0.462 126 G N 2.539 111.314 108.800 -0.041 0.000 2.547 126 G HA2 0.527 4.486 3.960 -0.001 0.000 0.291 126 G HA3 0.527 4.486 3.960 -0.001 0.000 0.291 126 G C -2.190 172.675 174.900 -0.058 0.000 1.471 126 G CA -0.632 44.435 45.100 -0.055 0.000 0.798 126 G HN 0.739 nan 8.290 nan 0.000 0.504 127 N N -0.379 118.278 118.700 -0.072 0.000 2.478 127 N HA 0.515 5.255 4.740 -0.001 0.000 0.291 127 N C -1.420 174.048 175.510 -0.071 0.000 1.090 127 N CA -0.564 52.440 53.050 -0.077 0.000 0.911 127 N CB 1.504 39.927 38.487 -0.107 0.000 1.546 127 N HN 0.487 nan 8.380 nan 0.000 0.500 128 I N 3.993 124.538 120.570 -0.042 0.000 2.389 128 I HA 0.462 4.631 4.170 -0.001 0.000 0.288 128 I C -0.265 175.856 176.117 0.007 0.000 0.999 128 I CA -0.656 60.638 61.300 -0.010 0.000 1.129 128 I CB 1.384 39.388 38.000 0.006 0.000 1.288 128 I HN 0.407 nan 8.210 nan 0.000 0.444 129 I N 6.468 127.062 120.570 0.039 0.000 2.362 129 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 129 I C -0.504 175.764 176.117 0.252 0.000 0.994 129 I CA -0.556 60.779 61.300 0.059 0.000 1.158 129 I CB 1.070 38.978 38.000 -0.154 0.000 1.315 129 I HN 0.496 nan 8.210 nan 0.000 0.451 130 N N 6.990 125.804 118.700 0.191 0.000 2.362 130 N HA 0.440 5.179 4.740 -0.001 0.000 0.298 130 N C -0.720 174.916 175.510 0.210 0.000 1.048 130 N CA -0.702 52.462 53.050 0.190 0.000 0.858 130 N CB 2.009 40.556 38.487 0.100 0.000 1.218 130 N HN 0.381 nan 8.380 nan 0.000 0.488 131 M N 1.230 120.945 119.600 0.191 0.000 2.143 131 M HA 0.179 4.658 4.480 -0.001 0.000 0.348 131 M C 0.827 177.167 176.300 0.067 0.000 1.375 131 M CA 0.192 55.587 55.300 0.158 0.000 1.124 131 M CB 0.260 32.915 32.600 0.092 0.000 1.669 131 M HN 0.518 nan 8.290 nan 0.000 0.469 132 S N 2.338 118.070 115.700 0.054 0.000 2.816 132 S HA 0.761 5.230 4.470 -0.001 0.000 0.253 132 S C -0.431 174.165 174.600 -0.007 0.000 1.055 132 S CA -0.411 57.779 58.200 -0.016 0.000 1.032 132 S CB 1.461 64.650 63.200 -0.018 0.000 1.270 132 S HN 0.730 nan 8.310 nan 0.000 0.587 133 S N -1.101 114.578 115.700 -0.034 0.000 2.578 133 S HA 0.315 4.785 4.470 -0.001 0.000 0.272 133 S C 0.498 175.089 174.600 -0.014 0.000 1.145 133 S CA -0.054 58.160 58.200 0.024 0.000 0.835 133 S CB 0.869 64.094 63.200 0.041 0.000 1.104 133 S HN 1.261 nan 8.310 nan 0.000 0.458 134 V N 1.256 121.173 119.914 0.005 0.000 2.759 134 V HA 0.338 4.458 4.120 -0.001 0.000 0.256 134 V C 1.140 177.114 176.094 -0.200 0.000 1.080 134 V CA 1.493 63.717 62.300 -0.127 0.000 1.101 134 V CB -1.319 30.368 31.823 -0.227 0.000 0.698 134 V HN 1.084 nan 8.190 nan 0.000 0.477 135 A N 1.202 123.969 122.820 -0.088 0.000 2.666 135 A HA 0.647 4.966 4.320 -0.001 0.000 0.301 135 A C 0.616 178.153 177.584 -0.078 0.000 1.470 135 A CA 0.720 52.742 52.037 -0.026 0.000 1.159 135 A CB -0.853 18.287 19.000 0.234 0.000 1.116 135 A HN 1.358 nan 8.150 nan 0.000 0.548 136 S N -0.005 115.640 115.700 -0.092 0.000 2.721 136 S HA 0.196 4.666 4.470 -0.001 0.000 0.283 136 S C 0.954 175.510 174.600 -0.073 0.000 1.220 136 S CA 0.297 58.435 58.200 -0.103 0.000 1.138 136 S CB -0.443 62.688 63.200 -0.115 0.000 1.284 136 S HN 1.415 nan 8.310 nan 0.000 0.459 137 S N 0.384 116.046 115.700 -0.063 0.000 2.469 137 S HA -0.028 4.441 4.470 -0.001 0.000 0.238 137 S C 1.756 176.321 174.600 -0.058 0.000 0.998 137 S CA 1.186 59.357 58.200 -0.048 0.000 0.957 137 S CB -0.897 62.281 63.200 -0.036 0.000 0.764 137 S HN 0.833 nan 8.310 nan 0.000 0.514 138 V N 0.875 120.743 119.914 -0.077 0.000 2.244 138 V HA 0.061 4.180 4.120 -0.001 0.000 0.244 138 V C 1.159 177.184 176.094 -0.115 0.000 1.042 138 V CA 1.315 63.561 62.300 -0.090 0.000 1.006 138 V CB -0.502 31.260 31.823 -0.100 0.000 0.641 138 V HN 0.415 nan 8.190 nan 0.000 0.446 139 K N -1.317 118.991 120.400 -0.154 0.000 2.548 139 K HA 0.488 4.807 4.320 -0.001 0.000 0.282 139 K C -0.372 176.144 176.600 -0.140 0.000 1.006 139 K CA -0.081 56.105 56.287 -0.167 0.000 0.892 139 K CB 1.788 34.121 32.500 -0.278 0.000 1.499 139 K HN 0.237 nan 8.250 nan 0.000 0.433 140 G N 0.351 109.092 108.800 -0.098 0.000 2.372 140 G HA2 0.520 4.480 3.960 -0.001 0.000 0.283 140 G HA3 0.520 4.480 3.960 -0.001 0.000 0.283 140 G C -0.850 174.028 174.900 -0.036 0.000 1.177 140 G CA -0.276 44.798 45.100 -0.043 0.000 0.842 140 G HN 0.130 nan 8.290 nan 0.000 0.503 141 V N 2.795 122.724 119.914 0.026 0.000 2.709 141 V HA 0.415 4.535 4.120 -0.001 0.000 0.308 141 V C 0.447 176.621 176.094 0.134 0.000 1.062 141 V CA -0.831 61.543 62.300 0.123 0.000 0.901 141 V CB 1.867 33.798 31.823 0.180 0.000 1.003 141 V HN 0.890 nan 8.190 nan 0.000 0.425 142 V N 2.528 122.525 119.914 0.139 0.000 2.811 142 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 142 V C 0.790 176.916 176.094 0.053 0.000 1.063 142 V CA -0.474 61.875 62.300 0.082 0.000 1.088 142 V CB 0.491 32.352 31.823 0.064 0.000 0.982 142 V HN 0.997 nan 8.190 nan 0.000 0.485 143 N N 1.922 120.614 118.700 -0.014 0.000 2.725 143 N HA -0.160 4.580 4.740 -0.001 0.000 0.249 143 N C 0.134 175.589 175.510 -0.093 0.000 1.103 143 N CA 1.050 54.010 53.050 -0.150 0.000 0.707 143 N CB -0.697 37.603 38.487 -0.311 0.000 1.043 143 N HN 0.849 nan 8.380 nan 0.000 0.553 144 R N -0.745 119.786 120.500 0.053 0.000 2.688 144 R HA 0.185 4.525 4.340 -0.001 0.000 0.396 144 R C 1.170 177.589 176.300 0.198 0.000 1.081 144 R CA -0.367 55.822 56.100 0.149 0.000 1.093 144 R CB -0.539 29.902 30.300 0.235 0.000 1.338 144 R HN 0.323 nan 8.270 nan 0.000 0.613 145 C N -0.359 119.054 119.300 0.188 0.000 2.440 145 C HA -0.091 4.369 4.460 -0.001 0.000 0.282 145 C C 2.464 177.593 174.990 0.232 0.000 1.223 145 C CA 1.405 60.555 59.018 0.220 0.000 1.744 145 C CB -0.636 27.253 27.740 0.249 0.000 2.061 145 C HN 0.433 nan 8.230 nan 0.000 0.456 146 V N -0.211 119.850 119.914 0.245 0.000 2.515 146 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 146 V C 2.038 178.119 176.094 -0.021 0.000 1.058 146 V CA 2.349 64.622 62.300 -0.045 0.000 1.064 146 V CB -0.991 30.718 31.823 -0.191 0.000 0.675 146 V HN 0.749 nan 8.190 nan 0.000 0.461 147 Y N 1.175 121.481 120.300 0.009 0.000 2.114 147 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 147 Y C 2.779 178.670 175.900 -0.015 0.000 1.143 147 Y CA 2.171 60.270 58.100 -0.003 0.000 1.135 147 Y CB -0.583 37.892 38.460 0.024 0.000 0.980 147 Y HN 0.319 nan 8.280 nan 0.000 0.499 148 S N -0.741 114.981 115.700 0.037 0.000 2.382 148 S HA -0.192 4.277 4.470 -0.001 0.000 0.228 148 S C 1.929 176.468 174.600 -0.101 0.000 1.027 148 S CA 1.667 59.826 58.200 -0.068 0.000 0.991 148 S CB -0.615 62.609 63.200 0.040 0.000 0.823 148 S HN 0.576 nan 8.310 nan 0.000 0.469 149 T N 2.104 116.623 114.554 -0.060 0.000 2.708 149 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 149 T C 2.433 177.052 174.700 -0.135 0.000 1.037 149 T CA 1.881 63.946 62.100 -0.058 0.000 1.146 149 T CB -0.848 67.999 68.868 -0.034 0.000 0.865 149 T HN 0.769 nan 8.240 nan 0.000 0.435 150 T N 0.512 114.940 114.554 -0.210 0.000 2.821 150 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 150 T C 1.899 176.480 174.700 -0.198 0.000 1.046 150 T CA 0.738 62.715 62.100 -0.205 0.000 1.139 150 T CB -0.138 68.609 68.868 -0.201 0.000 0.871 150 T HN 0.103 nan 8.240 nan 0.000 0.454 151 K N 1.411 121.641 120.400 -0.285 0.000 2.228 151 K HA 0.393 4.712 4.320 -0.001 0.000 0.202 151 K C 2.644 179.148 176.600 -0.159 0.000 1.051 151 K CA 1.007 57.128 56.287 -0.276 0.000 0.960 151 K CB -0.960 31.256 32.500 -0.472 0.000 0.743 151 K HN 0.515 nan 8.250 nan 0.000 0.458 152 A N 1.597 124.338 122.820 -0.132 0.000 1.877 152 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 152 A C 2.400 179.950 177.584 -0.058 0.000 1.186 152 A CA 2.170 54.162 52.037 -0.076 0.000 0.620 152 A CB -0.673 18.295 19.000 -0.053 0.000 0.822 152 A HN 0.265 nan 8.150 nan 0.000 0.443 153 A N -0.630 122.151 122.820 -0.064 0.000 1.940 153 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 153 A C 2.219 179.783 177.584 -0.033 0.000 1.176 153 A CA 1.793 53.803 52.037 -0.044 0.000 0.631 153 A CB -0.915 18.052 19.000 -0.055 0.000 0.814 153 A HN 0.402 nan 8.150 nan 0.000 0.446 154 V N 0.305 120.191 119.914 -0.046 0.000 2.343 154 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 154 V C 2.413 178.503 176.094 -0.007 0.000 1.051 154 V CA 2.089 64.375 62.300 -0.022 0.000 1.036 154 V CB -0.682 31.121 31.823 -0.033 0.000 0.654 154 V HN 0.598 nan 8.190 nan 0.000 0.451 155 I N 0.648 121.207 120.570 -0.019 0.000 2.226 155 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 155 I C 2.618 178.734 176.117 -0.002 0.000 1.100 155 I CA 1.737 63.032 61.300 -0.009 0.000 1.374 155 I CB -1.023 36.965 38.000 -0.019 0.000 1.057 155 I HN 0.414 nan 8.210 nan 0.000 0.413 156 G N 1.190 109.987 108.800 -0.006 0.000 2.440 156 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 156 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 156 G C 1.659 176.566 174.900 0.012 0.000 1.154 156 G CA 0.764 45.864 45.100 -0.001 0.000 0.767 156 G HN 0.279 nan 8.290 nan 0.000 0.552 157 L N 0.956 122.190 121.223 0.018 0.000 2.056 157 L HA 0.026 4.366 4.340 -0.001 0.000 0.207 157 L C 2.879 179.781 176.870 0.053 0.000 1.078 157 L CA 2.602 57.466 54.840 0.041 0.000 0.749 157 L CB -1.042 41.047 42.059 0.049 0.000 0.901 157 L HN 0.184 nan 8.230 nan 0.000 0.433 158 T N -0.152 114.427 114.554 0.041 0.000 2.684 158 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 158 T C 1.900 176.623 174.700 0.038 0.000 1.036 158 T CA 1.994 64.120 62.100 0.042 0.000 1.148 158 T CB -0.211 68.676 68.868 0.032 0.000 0.863 158 T HN 0.359 nan 8.240 nan 0.000 0.436 159 K N 0.767 121.181 120.400 0.023 0.000 2.103 159 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 159 K C 2.794 179.403 176.600 0.015 0.000 1.052 159 K CA 1.064 57.358 56.287 0.013 0.000 0.945 159 K CB -0.266 32.235 32.500 0.002 0.000 0.722 159 K HN 0.233 nan 8.250 nan 0.000 0.443 160 S N 0.901 116.615 115.700 0.024 0.000 2.353 160 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 160 S C 2.064 176.697 174.600 0.055 0.000 1.035 160 S CA 1.467 59.682 58.200 0.025 0.000 1.025 160 S CB -0.260 62.964 63.200 0.040 0.000 0.902 160 S HN 0.073 nan 8.310 nan 0.000 0.440 161 V N 2.297 122.284 119.914 0.122 0.000 2.343 161 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 161 V C 2.957 179.182 176.094 0.219 0.000 1.051 161 V CA 1.784 64.235 62.300 0.253 0.000 1.036 161 V CB -1.486 30.463 31.823 0.210 0.000 0.654 161 V HN 0.650 nan 8.190 nan 0.000 0.451 162 A N 0.039 122.921 122.820 0.103 0.000 1.902 162 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 162 A C 2.419 180.013 177.584 0.017 0.000 1.181 162 A CA 2.220 54.292 52.037 0.059 0.000 0.623 162 A CB -0.801 18.211 19.000 0.020 0.000 0.818 162 A HN 0.576 nan 8.150 nan 0.000 0.443 163 A N -0.445 122.364 122.820 -0.019 0.000 1.898 163 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 163 A C 1.799 179.295 177.584 -0.147 0.000 1.181 163 A CA 1.790 53.786 52.037 -0.069 0.000 0.620 163 A CB -0.485 18.477 19.000 -0.064 0.000 0.819 163 A HN 0.442 nan 8.150 nan 0.000 0.442 164 D N -1.412 118.843 120.400 -0.242 0.000 2.183 164 D HA -0.020 4.619 4.640 -0.001 0.000 0.203 164 D C 0.461 176.265 176.300 -0.828 0.000 0.969 164 D CA 1.067 54.684 54.000 -0.637 0.000 0.842 164 D CB -0.081 40.149 40.800 -0.950 0.000 0.957 164 D HN 0.497 nan 8.370 nan 0.000 0.484 165 F N -0.449 119.494 119.950 -0.012 0.000 2.724 165 F HA 0.316 4.842 4.527 -0.000 0.000 0.310 165 F C 1.613 177.400 175.800 -0.021 0.000 1.107 165 F CA -0.594 57.398 58.000 -0.013 0.000 1.218 165 F CB -0.080 38.914 39.000 -0.009 0.000 1.042 165 F HN -0.200 nan 8.300 nan 0.000 0.540 166 I N 0.442 121.045 120.570 0.056 0.000 2.264 166 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 166 I C 2.016 178.142 176.117 0.016 0.000 1.111 166 I CA 1.724 63.035 61.300 0.018 0.000 1.382 166 I CB 0.085 38.067 38.000 -0.030 0.000 1.060 166 I HN 0.154 nan 8.210 nan 0.000 0.418 167 Q N -0.160 119.648 119.800 0.013 0.000 2.451 167 Q HA -0.075 4.264 4.340 -0.001 0.000 0.206 167 Q C 1.085 177.107 176.000 0.035 0.000 0.947 167 Q CA 0.608 56.418 55.803 0.012 0.000 0.937 167 Q CB 0.158 28.895 28.738 -0.001 0.000 1.025 167 Q HN 0.674 nan 8.270 nan 0.000 0.511 168 Q N -0.446 119.397 119.800 0.072 0.000 2.188 168 Q HA 0.231 4.571 4.340 -0.001 0.000 0.212 168 Q C 0.286 176.319 176.000 0.055 0.000 0.846 168 Q CA 0.170 56.019 55.803 0.077 0.000 0.989 168 Q CB 0.910 29.731 28.738 0.137 0.000 1.114 168 Q HN 0.478 nan 8.270 nan 0.000 0.488 169 G N 1.136 109.961 108.800 0.041 0.000 2.143 169 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.249 169 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.249 169 G C 0.059 174.967 174.900 0.013 0.000 0.981 169 G CA -0.328 44.783 45.100 0.019 0.000 0.665 169 G HN 0.284 nan 8.290 nan 0.000 0.528 170 I N 1.051 121.644 120.570 0.037 0.000 2.353 170 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 170 I C 0.851 176.982 176.117 0.023 0.000 0.992 170 I CA -0.528 60.789 61.300 0.029 0.000 1.268 170 I CB 1.050 39.089 38.000 0.065 0.000 1.387 170 I HN 0.091 nan 8.210 nan 0.000 0.478 171 R N 4.070 124.565 120.500 -0.008 0.000 2.474 171 R HA 0.613 4.952 4.340 -0.001 0.000 0.295 171 R C -1.051 175.243 176.300 -0.010 0.000 0.980 171 R CA -0.490 55.598 56.100 -0.020 0.000 0.934 171 R CB 2.159 32.429 30.300 -0.049 0.000 1.101 171 R HN 0.630 nan 8.270 nan 0.000 0.469 172 C N 3.170 122.470 119.300 0.000 0.000 2.446 172 C HA 0.507 4.967 4.460 -0.001 0.000 0.329 172 C C -1.198 173.795 174.990 0.005 0.000 1.166 172 C CA -0.534 58.490 59.018 0.011 0.000 1.341 172 C CB 0.376 28.142 27.740 0.044 0.000 1.970 172 C HN 0.833 nan 8.230 nan 0.000 0.452 173 N N 2.567 121.268 118.700 0.002 0.000 2.405 173 N HA 0.734 5.474 4.740 -0.001 0.000 0.285 173 N C -0.927 174.599 175.510 0.027 0.000 1.262 173 N CA -0.192 52.863 53.050 0.008 0.000 0.773 173 N CB 1.980 40.464 38.487 -0.006 0.000 1.490 173 N HN 0.881 nan 8.380 nan 0.000 0.486 174 C N -1.467 117.853 119.300 0.034 0.000 2.779 174 C HA 0.818 5.277 4.460 -0.001 0.000 0.314 174 C C -0.287 174.738 174.990 0.058 0.000 1.231 174 C CA -0.695 58.356 59.018 0.055 0.000 1.652 174 C CB 0.748 28.517 27.740 0.049 0.000 2.198 174 C HN 0.378 nan 8.230 nan 0.000 0.483 175 V N 0.935 120.901 119.914 0.087 0.000 2.459 175 V HA 0.486 4.606 4.120 -0.001 0.000 0.295 175 V C -0.252 175.892 176.094 0.084 0.000 1.029 175 V CA -0.150 62.205 62.300 0.090 0.000 0.874 175 V CB 1.408 33.304 31.823 0.123 0.000 0.985 175 V HN 1.121 nan 8.190 nan 0.000 0.438 176 C N 6.645 125.987 119.300 0.071 0.000 2.816 176 C HA 0.437 4.896 4.460 -0.001 0.000 0.255 176 C C -2.439 172.605 174.990 0.090 0.000 1.141 176 C CA -1.318 57.737 59.018 0.062 0.000 1.554 176 C CB 0.123 27.880 27.740 0.027 0.000 1.778 176 C HN 0.633 nan 8.230 nan 0.000 0.429 177 P HA 0.320 nan 4.420 nan 0.000 0.276 177 P C 0.606 178.040 177.300 0.224 0.000 1.244 177 P CA 0.418 63.605 63.100 0.146 0.000 0.801 177 P CB 0.812 32.586 31.700 0.125 0.000 1.006 178 G N 0.498 109.469 108.800 0.284 0.000 2.873 178 G HA2 0.176 4.135 3.960 -0.001 0.000 0.170 178 G HA3 0.176 4.135 3.960 -0.001 0.000 0.170 178 G C -0.602 174.415 174.900 0.195 0.000 1.608 178 G CA -0.161 45.216 45.100 0.461 0.000 1.084 178 G HN 0.450 nan 8.290 nan 0.000 0.563 179 T N 0.381 114.933 114.554 -0.003 0.000 2.794 179 T HA 0.468 4.817 4.350 -0.001 0.000 0.296 179 T C -0.336 174.265 174.700 -0.166 0.000 0.949 179 T CA -0.171 61.788 62.100 -0.235 0.000 1.101 179 T CB 1.490 70.085 68.868 -0.454 0.000 0.905 179 T HN 0.246 nan 8.240 nan 0.000 0.516 180 V N 2.897 122.678 119.914 -0.223 0.000 2.540 180 V HA 0.274 4.393 4.120 -0.001 0.000 0.302 180 V C 0.054 176.027 176.094 -0.200 0.000 1.035 180 V CA -1.041 61.188 62.300 -0.118 0.000 0.873 180 V CB 1.927 33.717 31.823 -0.055 0.000 0.992 180 V HN 0.795 nan 8.190 nan 0.000 0.428 181 D N 4.157 124.518 120.400 -0.065 0.000 2.398 181 D HA 0.247 4.887 4.640 -0.001 0.000 0.250 181 D C 0.372 176.637 176.300 -0.059 0.000 1.287 181 D CA 0.312 54.292 54.000 -0.033 0.000 0.992 181 D CB 0.398 41.279 40.800 0.135 0.000 1.071 181 D HN 0.825 nan 8.370 nan 0.000 0.514 182 T N 0.474 114.958 114.554 -0.116 0.000 2.910 182 T HA 0.530 4.879 4.350 -0.001 0.000 0.287 182 T C -2.012 172.636 174.700 -0.088 0.000 1.050 182 T CA -1.707 60.340 62.100 -0.089 0.000 1.011 182 T CB 1.854 70.665 68.868 -0.096 0.000 1.195 182 T HN -0.148 nan 8.240 nan 0.000 0.540 183 P HA -0.058 nan 4.420 nan 0.000 0.218 183 P C 1.847 179.110 177.300 -0.062 0.000 1.149 183 P CA 1.265 64.336 63.100 -0.049 0.000 0.817 183 P CB -0.063 31.620 31.700 -0.029 0.000 0.785 184 S N -0.676 114.979 115.700 -0.075 0.000 2.387 184 S HA -0.118 4.352 4.470 -0.001 0.000 0.226 184 S C 1.916 176.424 174.600 -0.154 0.000 1.026 184 S CA 0.737 58.886 58.200 -0.085 0.000 0.972 184 S CB -1.636 61.520 63.200 -0.073 0.000 0.814 184 S HN 0.007 nan 8.310 nan 0.000 0.477 185 L N 1.573 122.664 121.223 -0.220 0.000 2.042 185 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 185 L C 2.687 179.409 176.870 -0.247 0.000 1.076 185 L CA 1.842 56.473 54.840 -0.349 0.000 0.749 185 L CB -0.695 41.076 42.059 -0.480 0.000 0.893 185 L HN 0.216 nan 8.230 nan 0.000 0.432 186 Q N -0.160 119.553 119.800 -0.145 0.000 2.084 186 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 186 Q C 2.155 178.129 176.000 -0.044 0.000 0.978 186 Q CA 1.888 57.650 55.803 -0.068 0.000 0.844 186 Q CB -0.303 28.413 28.738 -0.036 0.000 0.898 186 Q HN 0.674 nan 8.270 nan 0.000 0.426 187 E N 0.435 120.605 120.200 -0.049 0.000 2.070 187 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 187 E C 2.163 178.743 176.600 -0.034 0.000 1.004 187 E CA 1.047 57.429 56.400 -0.031 0.000 0.805 187 E CB -0.087 29.601 29.700 -0.020 0.000 0.744 187 E HN 0.264 nan 8.360 nan 0.000 0.451 188 R N 0.294 120.758 120.500 -0.061 0.000 2.081 188 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 188 R C 2.461 178.788 176.300 0.045 0.000 1.131 188 R CA 1.107 57.186 56.100 -0.035 0.000 0.960 188 R CB -0.375 29.889 30.300 -0.060 0.000 0.856 188 R HN 0.220 nan 8.270 nan 0.000 0.436 189 I N 0.741 121.361 120.570 0.083 0.000 2.127 189 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 189 I C 2.682 178.823 176.117 0.040 0.000 1.075 189 I CA 1.428 62.806 61.300 0.131 0.000 1.334 189 I CB -0.285 37.793 38.000 0.130 0.000 1.040 189 I HN 0.138 nan 8.210 nan 0.000 0.405 190 Q N 1.266 121.075 119.800 0.014 0.000 2.170 190 Q HA -0.143 4.197 4.340 -0.001 0.000 0.203 190 Q C 1.997 177.988 176.000 -0.016 0.000 0.976 190 Q CA 1.981 57.784 55.803 0.000 0.000 0.858 190 Q CB -0.254 28.483 28.738 -0.002 0.000 0.907 190 Q HN 0.503 nan 8.270 nan 0.000 0.433 191 A N 0.083 122.885 122.820 -0.029 0.000 2.066 191 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 191 A C 0.742 178.279 177.584 -0.078 0.000 1.157 191 A CA 0.221 52.229 52.037 -0.049 0.000 0.670 191 A CB -0.210 18.754 19.000 -0.059 0.000 0.804 191 A HN 0.138 nan 8.150 nan 0.000 0.453 192 R N -0.857 119.590 120.500 -0.088 0.000 2.784 192 R HA 0.211 4.550 4.340 -0.001 0.000 0.266 192 R C 1.647 177.906 176.300 -0.068 0.000 1.044 192 R CA -0.027 56.007 56.100 -0.110 0.000 1.151 192 R CB -0.667 29.565 30.300 -0.113 0.000 1.037 192 R HN 0.195 nan 8.270 nan 0.000 0.478 193 G N 0.757 109.518 108.800 -0.065 0.000 2.421 193 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 193 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 193 G C 0.504 175.385 174.900 -0.032 0.000 1.171 193 G CA 0.601 45.677 45.100 -0.041 0.000 0.775 193 G HN 0.459 nan 8.290 nan 0.000 0.543 194 N N 0.034 118.713 118.700 -0.035 0.000 2.569 194 N HA 0.346 5.086 4.740 -0.001 0.000 0.254 194 N C -2.060 173.436 175.510 -0.022 0.000 1.004 194 N CA -2.069 50.967 53.050 -0.025 0.000 0.904 194 N CB 2.256 40.730 38.487 -0.022 0.000 1.165 194 N HN -0.148 nan 8.380 nan 0.000 0.513 195 P HA -0.028 nan 4.420 nan 0.000 0.219 195 P C 1.050 178.362 177.300 0.020 0.000 1.150 195 P CA 0.712 63.816 63.100 0.007 0.000 0.814 195 P CB 0.660 32.366 31.700 0.010 0.000 0.787 196 E N 0.405 120.611 120.200 0.010 0.000 2.065 196 E HA -0.241 4.109 4.350 -0.001 0.000 0.201 196 E C 1.885 178.490 176.600 0.009 0.000 1.016 196 E CA 1.501 57.908 56.400 0.011 0.000 0.818 196 E CB -0.463 29.237 29.700 0.001 0.000 0.749 196 E HN 0.464 nan 8.360 nan 0.000 0.453 197 E N 0.005 120.201 120.200 -0.007 0.000 2.158 197 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 197 E C 1.983 178.559 176.600 -0.041 0.000 0.982 197 E CA 0.618 57.005 56.400 -0.022 0.000 0.823 197 E CB -0.016 29.665 29.700 -0.031 0.000 0.766 197 E HN 0.202 nan 8.360 nan 0.000 0.468 198 A N 1.438 124.231 122.820 -0.045 0.000 1.940 198 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 198 A C 2.075 179.650 177.584 -0.014 0.000 1.176 198 A CA 1.695 53.669 52.037 -0.105 0.000 0.631 198 A CB -0.438 18.522 19.000 -0.067 0.000 0.814 198 A HN 0.072 nan 8.150 nan 0.000 0.446 199 R N 0.037 120.611 120.500 0.123 0.000 2.096 199 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 199 R C 1.592 178.013 176.300 0.203 0.000 1.127 199 R CA 1.903 58.158 56.100 0.258 0.000 0.968 199 R CB -0.261 30.141 30.300 0.169 0.000 0.861 199 R HN 0.563 nan 8.270 nan 0.000 0.440 200 N N 0.629 119.371 118.700 0.071 0.000 2.270 200 N HA -0.110 4.629 4.740 -0.001 0.000 0.181 200 N C 0.846 176.360 175.510 0.007 0.000 1.016 200 N CA 1.257 54.324 53.050 0.028 0.000 0.870 200 N CB -0.225 38.261 38.487 -0.003 0.000 0.979 200 N HN 0.278 nan 8.380 nan 0.000 0.431 201 D N 0.266 120.631 120.400 -0.059 0.000 2.144 201 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 201 D C 1.572 177.806 176.300 -0.110 0.000 0.978 201 D CA 0.660 54.579 54.000 -0.135 0.000 0.833 201 D CB -0.383 40.255 40.800 -0.269 0.000 0.961 201 D HN 0.182 nan 8.370 nan 0.000 0.470 202 F N 0.626 120.588 119.950 0.019 0.000 2.234 202 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 202 F C 2.325 178.209 175.800 0.141 0.000 1.087 202 F CA 0.441 58.450 58.000 0.015 0.000 1.340 202 F CB -0.515 38.497 39.000 0.019 0.000 1.031 202 F HN -0.059 nan 8.300 nan 0.000 0.500 203 L N -0.106 121.309 121.223 0.320 0.000 2.156 203 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 203 L C 2.766 179.647 176.870 0.019 0.000 1.095 203 L CA 1.279 56.187 54.840 0.114 0.000 0.770 203 L CB -0.983 41.048 42.059 -0.047 0.000 0.914 203 L HN 0.119 nan 8.230 nan 0.000 0.439 204 K N 0.834 121.237 120.400 0.006 0.000 2.113 204 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 204 K C 2.066 178.637 176.600 -0.048 0.000 1.047 204 K CA 1.836 58.112 56.287 -0.018 0.000 0.928 204 K CB -0.936 nan 32.500 nan 0.000 0.716 204 K HN 0.378 nan 8.250 nan 0.000 0.446 205 R N 0.149 120.560 120.500 -0.149 0.000 2.159 205 R HA -0.060 4.279 4.340 -0.001 0.000 0.237 205 R C 0.481 176.644 176.300 -0.229 0.000 1.131 205 R CA 1.036 56.891 56.100 -0.409 0.000 0.982 205 R CB 0.072 29.742 30.300 -1.050 0.000 0.868 205 R HN 0.431 nan 8.270 nan 0.000 0.453 206 Q N 0.513 120.252 119.800 -0.100 0.000 2.462 206 Q HA 0.153 4.492 4.340 -0.001 0.000 0.247 206 Q C -0.053 175.946 176.000 -0.001 0.000 1.044 206 Q CA -0.033 55.754 55.803 -0.027 0.000 0.803 206 Q CB 1.724 30.472 28.738 0.017 0.000 1.190 206 Q HN 0.133 nan 8.270 nan 0.000 0.507 207 K N 0.103 120.521 120.400 0.030 0.000 2.280 207 K HA -0.103 4.216 4.320 -0.001 0.000 0.202 207 K C 1.597 178.204 176.600 0.012 0.000 1.047 207 K CA 1.636 57.940 56.287 0.027 0.000 0.942 207 K CB 0.181 32.711 32.500 0.050 0.000 0.739 207 K HN 0.551 nan 8.250 nan 0.000 0.457 208 T N -2.674 111.888 114.554 0.012 0.000 3.118 208 T HA 0.098 4.447 4.350 -0.001 0.000 0.260 208 T C 1.370 176.051 174.700 -0.031 0.000 1.139 208 T CA 0.530 62.630 62.100 -0.002 0.000 1.085 208 T CB 0.106 68.979 68.868 0.008 0.000 0.934 208 T HN 0.338 nan 8.240 nan 0.000 0.518 209 G N 2.037 110.808 108.800 -0.050 0.000 2.143 209 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.249 209 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.249 209 G C 0.006 174.811 174.900 -0.160 0.000 0.981 209 G CA 0.116 45.161 45.100 -0.091 0.000 0.665 209 G HN 1.040 nan 8.290 nan 0.000 0.528 210 R N -1.700 118.706 120.500 -0.157 0.000 2.710 210 R HA 0.762 5.101 4.340 -0.001 0.000 0.270 210 R C -0.830 175.398 176.300 -0.120 0.000 1.021 210 R CA -1.184 54.772 56.100 -0.239 0.000 0.889 210 R CB 0.707 30.926 30.300 -0.136 0.000 1.243 210 R HN 0.052 nan 8.270 nan 0.000 0.464 211 F N 0.861 120.781 119.950 -0.050 0.000 2.380 211 F HA 0.578 5.104 4.527 -0.002 0.000 0.325 211 F C 1.104 176.881 175.800 -0.039 0.000 1.136 211 F CA -0.806 57.157 58.000 -0.063 0.000 1.171 211 F CB 0.763 39.709 39.000 -0.091 0.000 1.230 211 F HN 0.797 nan 8.300 nan 0.000 0.554 212 A N 0.656 123.581 122.820 0.176 0.000 2.386 212 A HA 0.491 4.811 4.320 -0.001 0.000 0.248 212 A C 0.268 177.901 177.584 0.082 0.000 1.082 212 A CA -0.161 51.934 52.037 0.096 0.000 0.789 212 A CB -0.300 18.745 19.000 0.076 0.000 1.025 212 A HN 0.820 nan 8.150 nan 0.000 0.490 213 T N -1.283 113.301 114.554 0.050 0.000 2.913 213 T HA 0.528 4.878 4.350 -0.001 0.000 0.287 213 T C 1.207 175.917 174.700 0.018 0.000 1.008 213 T CA -0.091 62.028 62.100 0.032 0.000 1.067 213 T CB 1.399 70.279 68.868 0.020 0.000 0.996 213 T HN 1.217 nan 8.240 nan 0.000 0.513 214 A N 1.172 123.993 122.820 0.003 0.000 1.940 214 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 214 A C 2.138 179.716 177.584 -0.011 0.000 1.176 214 A CA 1.696 53.729 52.037 -0.007 0.000 0.631 214 A CB -1.015 17.971 19.000 -0.025 0.000 0.814 214 A HN 0.916 nan 8.150 nan 0.000 0.446 215 E N 0.264 120.456 120.200 -0.013 0.000 2.070 215 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 215 E C 1.923 178.520 176.600 -0.005 0.000 1.004 215 E CA 1.717 58.106 56.400 -0.018 0.000 0.805 215 E CB -0.326 29.367 29.700 -0.012 0.000 0.744 215 E HN 0.766 nan 8.360 nan 0.000 0.451 216 E N -0.102 120.103 120.200 0.009 0.000 2.058 216 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 216 E C 1.980 178.596 176.600 0.026 0.000 0.997 216 E CA 1.002 57.413 56.400 0.018 0.000 0.801 216 E CB -0.129 29.587 29.700 0.026 0.000 0.746 216 E HN 0.199 nan 8.360 nan 0.000 0.450 217 I N 1.200 121.790 120.570 0.032 0.000 2.208 217 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 217 I C 2.536 178.677 176.117 0.041 0.000 1.097 217 I CA 1.230 62.561 61.300 0.051 0.000 1.363 217 I CB -1.672 36.369 38.000 0.068 0.000 1.051 217 I HN 0.025 nan 8.210 nan 0.000 0.413 218 A N 0.706 123.529 122.820 0.006 0.000 1.917 218 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 218 A C 2.257 179.830 177.584 -0.020 0.000 1.182 218 A CA 1.739 53.746 52.037 -0.050 0.000 0.633 218 A CB -0.488 18.445 19.000 -0.111 0.000 0.819 218 A HN 0.295 nan 8.150 nan 0.000 0.448 219 M N -1.179 118.429 119.600 0.013 0.000 2.296 219 M HA -0.013 4.467 4.480 -0.001 0.000 0.265 219 M C 2.035 178.385 176.300 0.084 0.000 1.064 219 M CA 0.897 56.224 55.300 0.045 0.000 1.109 219 M CB -1.305 31.314 32.600 0.033 0.000 1.396 219 M HN 0.480 nan 8.290 nan 0.000 0.430 220 L N 0.002 121.268 121.223 0.072 0.000 2.109 220 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 220 L C 2.307 179.249 176.870 0.120 0.000 1.086 220 L CA 1.744 56.648 54.840 0.107 0.000 0.760 220 L CB -0.766 41.340 42.059 0.078 0.000 0.910 220 L HN 0.256 nan 8.230 nan 0.000 0.437 221 C N -1.589 117.743 119.300 0.053 0.000 2.425 221 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 221 C C 2.721 177.819 174.990 0.180 0.000 1.280 221 C CA 0.821 59.839 59.018 -0.001 0.000 1.744 221 C CB -0.944 26.721 27.740 -0.126 0.000 1.989 221 C HN 0.489 nan 8.230 nan 0.000 0.491 222 V N 0.026 120.091 119.914 0.250 0.000 2.261 222 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 222 V C 2.159 178.335 176.094 0.137 0.000 1.047 222 V CA 2.456 64.912 62.300 0.260 0.000 1.015 222 V CB -1.012 30.939 31.823 0.213 0.000 0.642 222 V HN 0.587 nan 8.190 nan 0.000 0.446 223 Y N 0.632 120.953 120.300 0.034 0.000 2.081 223 Y HA -0.270 4.279 4.550 -0.001 0.000 0.280 223 Y C 2.209 178.100 175.900 -0.015 0.000 1.163 223 Y CA 1.884 59.989 58.100 0.009 0.000 1.135 223 Y CB -0.402 38.063 38.460 0.009 0.000 0.970 223 Y HN 0.148 nan 8.280 nan 0.000 0.498 224 L N -0.430 120.693 121.223 -0.168 0.000 2.141 224 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 224 L C 2.673 179.389 176.870 -0.257 0.000 1.094 224 L CA 0.956 55.637 54.840 -0.264 0.000 0.763 224 L CB -0.840 41.151 42.059 -0.112 0.000 0.908 224 L HN 0.364 nan 8.230 nan 0.000 0.437 225 A N -0.324 122.363 122.820 -0.222 0.000 2.066 225 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 225 A C 1.475 178.920 177.584 -0.233 0.000 1.157 225 A CA 0.825 52.696 52.037 -0.276 0.000 0.670 225 A CB -0.351 18.391 19.000 -0.430 0.000 0.804 225 A HN 0.458 nan 8.150 nan 0.000 0.453 226 S N -0.434 115.144 115.700 -0.204 0.000 2.632 226 S HA 0.255 4.725 4.470 -0.001 0.000 0.271 226 S C 0.117 174.617 174.600 -0.166 0.000 1.260 226 S CA -0.252 57.856 58.200 -0.154 0.000 1.010 226 S CB 0.909 64.051 63.200 -0.097 0.000 0.965 226 S HN 0.260 nan 8.310 nan 0.000 0.534 227 D N 1.124 121.459 120.400 -0.109 0.000 2.309 227 D HA -0.060 4.579 4.640 -0.001 0.000 0.212 227 D C 1.522 177.773 176.300 -0.082 0.000 0.968 227 D CA 0.898 54.846 54.000 -0.086 0.000 0.882 227 D CB -0.213 40.556 40.800 -0.051 0.000 0.918 227 D HN 0.773 nan 8.370 nan 0.000 0.503 228 E N 0.246 120.395 120.200 -0.086 0.000 2.171 228 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 228 E C 1.532 178.073 176.600 -0.100 0.000 0.997 228 E CA 1.316 57.691 56.400 -0.041 0.000 0.810 228 E CB -0.005 29.721 29.700 0.044 0.000 0.738 228 E HN 0.194 nan 8.360 nan 0.000 0.467 229 S N -0.591 114.921 115.700 -0.314 0.000 2.583 229 S HA 0.421 4.891 4.470 -0.001 0.000 0.239 229 S C 1.570 176.075 174.600 -0.157 0.000 0.966 229 S CA 0.067 58.033 58.200 -0.389 0.000 0.973 229 S CB 0.814 63.449 63.200 -0.942 0.000 0.794 229 S HN 0.250 nan 8.310 nan 0.000 0.463 230 A N 1.008 123.786 122.820 -0.071 0.000 1.986 230 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 230 A C 1.639 179.264 177.584 0.068 0.000 1.171 230 A CA 1.270 53.301 52.037 -0.010 0.000 0.640 230 A CB -0.965 18.045 19.000 0.016 0.000 0.811 230 A HN 0.684 nan 8.150 nan 0.000 0.451 231 Y N -0.253 120.021 120.300 -0.043 0.000 2.471 231 Y HA 0.236 4.785 4.550 -0.001 0.000 0.286 231 Y C 0.176 176.069 175.900 -0.011 0.000 1.188 231 Y CA -0.309 57.781 58.100 -0.017 0.000 1.286 231 Y CB 0.194 38.654 38.460 -0.001 0.000 1.072 231 Y HN 0.029 nan 8.280 nan 0.000 0.517 232 V N 0.661 120.588 119.914 0.022 0.000 2.350 232 V HA 0.415 4.534 4.120 -0.001 0.000 0.276 232 V C 0.115 176.177 176.094 -0.054 0.000 1.028 232 V CA -0.303 61.991 62.300 -0.009 0.000 0.860 232 V CB 1.116 32.952 31.823 0.022 0.000 0.990 232 V HN 0.119 nan 8.190 nan 0.000 0.453 233 T N 2.866 117.381 114.554 -0.065 0.000 2.932 233 T HA 0.599 4.948 4.350 -0.001 0.000 0.318 233 T C 0.457 175.131 174.700 -0.042 0.000 1.265 233 T CA 0.657 62.723 62.100 -0.057 0.000 1.036 233 T CB 1.440 70.264 68.868 -0.073 0.000 1.209 233 T HN 1.563 nan 8.240 nan 0.000 0.484 234 G N 2.934 111.721 108.800 -0.022 0.000 2.136 234 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 234 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 234 G C -0.330 174.567 174.900 -0.005 0.000 0.989 234 G CA 0.200 45.292 45.100 -0.013 0.000 0.682 234 G HN 0.880 nan 8.290 nan 0.000 0.522 235 N N 1.109 119.810 118.700 0.002 0.000 2.314 235 N HA 0.613 5.353 4.740 -0.001 0.000 0.304 235 N C -2.950 172.571 175.510 0.017 0.000 1.073 235 N CA -1.840 51.217 53.050 0.011 0.000 0.822 235 N CB 2.586 41.086 38.487 0.021 0.000 1.280 235 N HN 0.014 nan 8.380 nan 0.000 0.489 236 P HA 0.120 nan 4.420 nan 0.000 0.288 236 P C -0.832 176.483 177.300 0.026 0.000 1.363 236 P CA -0.281 62.830 63.100 0.018 0.000 0.837 236 P CB 0.694 32.396 31.700 0.005 0.000 0.981 237 V N 5.779 125.717 119.914 0.040 0.000 2.408 237 V HA 0.156 4.275 4.120 -0.001 0.000 0.267 237 V C 0.872 176.995 176.094 0.049 0.000 1.047 237 V CA -0.492 61.837 62.300 0.050 0.000 0.937 237 V CB 0.488 32.354 31.823 0.071 0.000 0.999 237 V HN 0.388 nan 8.190 nan 0.000 0.472 238 I N 5.935 126.530 120.570 0.041 0.000 2.428 238 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 238 I C 0.101 176.253 176.117 0.058 0.000 1.019 238 I CA -0.199 61.129 61.300 0.045 0.000 1.351 238 I CB 1.228 39.247 38.000 0.032 0.000 1.412 238 I HN 0.613 nan 8.210 nan 0.000 0.513 239 I N 6.203 126.819 120.570 0.077 0.000 2.796 239 I HA 0.235 4.404 4.170 -0.001 0.000 0.277 239 I C -0.458 175.728 176.117 0.115 0.000 1.331 239 I CA -0.108 61.240 61.300 0.081 0.000 0.983 239 I CB 0.162 38.204 38.000 0.071 0.000 1.410 239 I HN 0.602 nan 8.210 nan 0.000 0.561 240 D N 3.291 123.771 120.400 0.133 0.000 2.540 240 D HA 0.207 4.847 4.640 -0.001 0.000 0.229 240 D C 1.192 177.621 176.300 0.216 0.000 1.250 240 D CA 0.320 54.447 54.000 0.213 0.000 0.817 240 D CB 0.532 41.490 40.800 0.265 0.000 1.060 240 D HN 0.559 nan 8.370 nan 0.000 0.508 241 G N 0.372 109.258 108.800 0.143 0.000 2.258 241 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.274 241 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.274 241 G C 1.231 176.213 174.900 0.137 0.000 1.021 241 G CA 0.684 45.856 45.100 0.119 0.000 0.798 241 G HN 1.443 nan 8.290 nan 0.000 0.507 242 G N -2.394 106.496 108.800 0.150 0.000 2.175 242 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 242 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 242 G C 1.168 176.205 174.900 0.229 0.000 0.982 242 G CA 0.988 46.175 45.100 0.146 0.000 0.641 242 G HN 1.404 nan 8.290 nan 0.000 0.527 243 W N 2.405 123.735 121.300 0.050 0.000 2.335 243 W HA -0.086 4.573 4.660 -0.001 0.000 0.311 243 W C 2.482 179.029 176.519 0.046 0.000 1.213 243 W CA 2.947 60.326 57.345 0.056 0.000 1.274 243 W CB -0.840 28.662 29.460 0.070 0.000 1.148 243 W HN 0.722 nan 8.180 nan 0.000 0.498 244 S N 0.039 115.756 115.700 0.028 0.000 2.603 244 S HA -0.092 4.378 4.470 -0.001 0.000 0.220 244 S C 1.746 176.330 174.600 -0.027 0.000 0.967 244 S CA 0.808 58.934 58.200 -0.122 0.000 0.920 244 S CB -0.645 62.468 63.200 -0.145 0.000 0.773 244 S HN 0.190 nan 8.310 nan 0.000 0.529 245 L N 2.157 123.404 121.223 0.040 0.000 2.042 245 L HA 0.286 4.626 4.340 -0.001 0.000 0.210 245 L C 0.950 177.838 176.870 0.030 0.000 1.076 245 L CA 1.803 56.667 54.840 0.039 0.000 0.749 245 L CB -1.054 41.042 42.059 0.062 0.000 0.893 245 L HN 0.526 nan 8.230 nan 0.000 0.432 246 G N 0.000 108.826 108.800 0.044 0.000 5.446 246 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 246 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 246 G CA 0.000 45.124 45.100 0.040 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925