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 1xf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.434 122.025 120.570 0.034 0.000 2.452 2 I HA 0.184 4.354 4.170 0.000 0.000 0.287 2 I C -0.015 176.129 176.117 0.046 0.000 1.079 2 I CA -0.218 61.113 61.300 0.052 0.000 1.387 2 I CB 0.714 38.757 38.000 0.073 0.000 1.404 2 I HN 0.136 nan 8.210 nan 0.000 0.522 3 V N 7.338 127.284 119.914 0.053 0.000 2.432 3 V HA 0.370 4.490 4.120 0.000 0.000 0.275 3 V C 0.314 176.446 176.094 0.064 0.000 1.043 3 V CA -0.635 61.698 62.300 0.055 0.000 0.925 3 V CB 1.067 32.922 31.823 0.054 0.000 0.985 3 V HN 0.501 nan 8.190 nan 0.000 0.466 4 M N 3.760 123.399 119.600 0.065 0.000 2.129 4 M HA 0.437 4.917 4.480 0.000 0.000 0.348 4 M C -0.159 176.194 176.300 0.088 0.000 1.116 4 M CA -0.027 55.315 55.300 0.071 0.000 1.022 4 M CB 1.101 33.732 32.600 0.052 0.000 1.599 4 M HN 0.570 nan 8.290 nan 0.000 0.449 5 S N 3.343 119.098 115.700 0.092 0.000 2.449 5 S HA 0.554 5.025 4.470 0.000 0.000 0.310 5 S C -0.366 174.303 174.600 0.115 0.000 1.096 5 S CA -0.745 57.513 58.200 0.097 0.000 1.095 5 S CB 1.835 65.085 63.200 0.084 0.000 1.007 5 S HN 0.563 nan 8.310 nan 0.000 0.474 6 Q N 1.641 121.515 119.800 0.123 0.000 2.342 6 Q HA 0.737 5.077 4.340 0.000 0.000 0.267 6 Q C -0.930 175.148 176.000 0.130 0.000 1.038 6 Q CA -0.625 55.270 55.803 0.154 0.000 0.832 6 Q CB 2.014 30.856 28.738 0.173 0.000 1.323 6 Q HN 0.840 nan 8.270 nan 0.000 0.448 7 S N 0.971 116.755 115.700 0.140 0.000 2.547 7 S HA 0.624 5.094 4.470 0.000 0.000 0.270 7 S C -2.938 171.719 174.600 0.096 0.000 1.150 7 S CA -1.312 56.948 58.200 0.100 0.000 0.850 7 S CB 1.652 64.901 63.200 0.080 0.000 1.118 7 S HN 0.259 nan 8.310 nan 0.000 0.461 8 P HA 0.312 nan 4.420 nan 0.000 0.280 8 P C 0.702 178.038 177.300 0.060 0.000 1.278 8 P CA -0.383 62.748 63.100 0.053 0.000 0.787 8 P CB 0.368 32.090 31.700 0.037 0.000 1.163 9 S N -1.573 114.156 115.700 0.049 0.000 2.425 9 S HA 0.064 4.534 4.470 0.000 0.000 0.225 9 S C 0.530 175.157 174.600 0.046 0.000 1.024 9 S CA 0.951 59.179 58.200 0.047 0.000 0.951 9 S CB -0.451 62.773 63.200 0.039 0.000 0.796 9 S HN 0.643 nan 8.310 nan 0.000 0.498 10 S N -0.710 115.017 115.700 0.045 0.000 2.565 10 S HA 0.703 5.173 4.470 0.000 0.000 0.269 10 S C -1.410 173.216 174.600 0.044 0.000 1.153 10 S CA -0.984 57.246 58.200 0.050 0.000 0.835 10 S CB 1.361 64.590 63.200 0.049 0.000 1.122 10 S HN 0.201 nan 8.310 nan 0.000 0.462 11 L N 0.582 121.834 121.223 0.049 0.000 2.434 11 L HA 0.889 5.229 4.340 0.000 0.000 0.260 11 L C -0.907 175.995 176.870 0.054 0.000 0.983 11 L CA -0.896 53.966 54.840 0.037 0.000 0.820 11 L CB 2.372 44.438 42.059 0.011 0.000 1.361 11 L HN 1.098 nan 8.230 nan 0.000 0.410 12 A N 2.448 125.299 122.820 0.052 0.000 2.385 12 A HA 0.796 5.116 4.320 0.000 0.000 0.290 12 A C -1.049 176.567 177.584 0.054 0.000 1.094 12 A CA -0.518 51.565 52.037 0.076 0.000 0.729 12 A CB 1.561 20.624 19.000 0.104 0.000 1.194 12 A HN 0.544 nan 8.150 nan 0.000 0.442 13 V N -0.107 119.832 119.914 0.041 0.000 3.102 13 V HA 0.871 4.991 4.120 0.000 0.000 0.312 13 V C -0.041 176.058 176.094 0.008 0.000 1.135 13 V CA -0.706 61.602 62.300 0.014 0.000 1.022 13 V CB 1.637 33.449 31.823 -0.018 0.000 1.056 13 V HN 0.733 nan 8.190 nan 0.000 0.436 14 S N 1.601 117.297 115.700 -0.007 0.000 2.610 14 S HA 0.735 5.205 4.470 0.000 0.000 0.273 14 S C 0.531 175.109 174.600 -0.035 0.000 1.274 14 S CA 0.068 58.254 58.200 -0.022 0.000 1.023 14 S CB 1.317 64.505 63.200 -0.021 0.000 0.962 14 S HN 1.638 nan 8.310 nan 0.000 0.523 15 A N 1.282 124.076 122.820 -0.043 0.000 2.561 15 A HA 0.460 4.780 4.320 0.000 0.000 0.234 15 A C 1.566 179.122 177.584 -0.046 0.000 1.055 15 A CA 0.396 52.405 52.037 -0.045 0.000 0.756 15 A CB -1.070 17.902 19.000 -0.046 0.000 0.986 15 A HN 1.856 nan 8.150 nan 0.000 0.505 16 G N 1.024 109.792 108.800 -0.054 0.000 2.205 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 16 G C 0.180 175.042 174.900 -0.062 0.000 0.980 16 G CA 0.744 45.810 45.100 -0.056 0.000 0.632 16 G HN 0.911 nan 8.290 nan 0.000 0.533 17 E N 0.051 120.213 120.200 -0.063 0.000 2.342 17 E HA 0.511 4.861 4.350 0.000 0.000 0.257 17 E C 0.187 176.732 176.600 -0.091 0.000 1.150 17 E CA -0.544 55.816 56.400 -0.065 0.000 0.926 17 E CB 0.780 30.449 29.700 -0.051 0.000 1.074 17 E HN 0.228 nan 8.360 nan 0.000 0.449 18 K N 1.187 121.534 120.400 -0.090 0.000 2.213 18 K HA 0.357 4.677 4.320 0.000 0.000 0.270 18 K C -1.436 175.095 176.600 -0.114 0.000 1.002 18 K CA -0.445 55.773 56.287 -0.115 0.000 0.868 18 K CB 1.431 33.872 32.500 -0.099 0.000 1.093 18 K HN 0.201 nan 8.250 nan 0.000 0.454 19 V N 3.621 123.444 119.914 -0.152 0.000 2.628 19 V HA 0.501 4.621 4.120 0.000 0.000 0.306 19 V C -1.177 174.814 176.094 -0.172 0.000 1.045 19 V CA -0.240 61.972 62.300 -0.145 0.000 0.905 19 V CB 2.216 33.945 31.823 -0.157 0.000 0.997 19 V HN 0.910 nan 8.190 nan 0.000 0.436 20 T N 8.065 122.540 114.554 -0.132 0.000 2.812 20 T HA 0.585 4.935 4.350 0.000 0.000 0.282 20 T C -0.418 174.215 174.700 -0.110 0.000 0.990 20 T CA -0.253 61.768 62.100 -0.131 0.000 0.960 20 T CB 1.200 70.018 68.868 -0.082 0.000 0.948 20 T HN 0.632 nan 8.240 nan 0.000 0.438 21 M N 2.129 121.638 119.600 -0.152 0.000 2.508 21 M HA 0.559 5.039 4.480 0.000 0.000 0.327 21 M C 0.077 176.416 176.300 0.066 0.000 1.160 21 M CA -0.630 54.629 55.300 -0.069 0.000 0.980 21 M CB 2.116 34.620 32.600 -0.161 0.000 1.693 21 M HN 0.498 nan 8.290 nan 0.000 0.452 22 S N 0.903 116.717 115.700 0.189 0.000 2.532 22 S HA 0.738 5.208 4.470 0.000 0.000 0.301 22 S C -1.722 173.101 174.600 0.373 0.000 1.083 22 S CA -0.607 57.752 58.200 0.265 0.000 1.025 22 S CB 1.515 64.805 63.200 0.149 0.000 1.056 22 S HN 0.882 nan 8.310 nan 0.000 0.494 23 c N 4.694 123.528 118.600 0.389 0.000 2.642 23 c HA 0.724 5.294 4.570 0.000 0.000 0.344 23 c C -1.545 172.704 174.090 0.264 0.000 1.110 23 c CA -0.566 55.932 56.329 0.282 0.000 1.298 23 c CB 0.153 42.741 42.510 0.130 0.000 1.827 23 c HN 0.995 nan 8.230 nan 0.000 0.467 24 K N 3.494 124.004 120.400 0.184 0.000 2.427 24 K HA 0.660 4.980 4.320 0.000 0.000 0.252 24 K C -0.446 176.241 176.600 0.145 0.000 0.931 24 K CA -0.169 56.212 56.287 0.156 0.000 0.793 24 K CB 2.268 34.820 32.500 0.087 0.000 1.211 24 K HN 0.827 nan 8.250 nan 0.000 0.426 25 S N -0.028 115.773 115.700 0.169 0.000 2.608 25 S HA 0.107 4.577 4.470 0.000 0.000 0.291 25 S C 1.136 175.793 174.600 0.096 0.000 1.146 25 S CA -0.481 57.804 58.200 0.141 0.000 1.043 25 S CB 1.602 64.921 63.200 0.199 0.000 1.037 25 S HN 0.667 nan 8.310 nan 0.000 0.520 26 S N 0.965 116.715 115.700 0.082 0.000 2.484 26 S HA -0.109 4.361 4.470 0.000 0.000 0.250 26 S C 0.539 175.178 174.600 0.066 0.000 0.995 26 S CA 0.781 59.022 58.200 0.068 0.000 0.967 26 S CB -0.918 62.318 63.200 0.060 0.000 0.752 26 S HN 0.859 nan 8.310 nan 0.000 0.517 27 Q N -1.808 118.037 119.800 0.075 0.000 3.090 27 Q HA 0.178 4.518 4.340 0.000 0.000 0.318 27 Q C -1.795 174.255 176.000 0.084 0.000 0.870 27 Q CA -0.386 55.468 55.803 0.084 0.000 0.872 27 Q CB 0.364 29.174 28.738 0.119 0.000 1.578 27 Q HN 0.150 nan 8.270 nan 0.000 0.536 28 S N 0.522 116.255 115.700 0.054 0.000 2.596 28 S HA 0.542 5.012 4.470 0.000 0.000 0.318 28 S C 0.110 174.566 174.600 -0.239 0.000 1.097 28 S CA -0.456 57.728 58.200 -0.026 0.000 1.080 28 S CB 0.418 63.593 63.200 -0.041 0.000 0.991 28 S HN 0.507 nan 8.310 nan 0.000 0.471 29 L N 4.024 125.132 121.223 -0.191 0.000 2.592 29 L HA 0.358 4.698 4.340 0.000 0.000 0.227 29 L C 0.174 176.706 176.870 -0.564 0.000 1.127 29 L CA -0.020 54.589 54.840 -0.385 0.000 0.884 29 L CB -0.013 42.053 42.059 0.011 0.000 1.065 29 L HN 0.448 nan 8.230 nan 0.000 0.457 30 L N 1.343 122.313 121.223 -0.422 0.000 2.261 30 L HA 0.257 4.597 4.340 0.000 0.000 0.289 30 L C 0.275 177.056 176.870 -0.148 0.000 1.059 30 L CA 0.153 54.873 54.840 -0.200 0.000 0.816 30 L CB 0.418 42.429 42.059 -0.080 0.000 1.191 30 L HN 0.053 nan 8.230 nan 0.000 0.431 31 N N 2.862 121.611 118.700 0.081 0.000 2.497 31 N HA 0.003 4.744 4.740 0.000 0.000 0.268 31 N C 0.547 176.137 175.510 0.133 0.000 1.171 31 N CA 0.256 53.471 53.050 0.276 0.000 0.948 31 N CB 1.279 40.036 38.487 0.451 0.000 1.069 31 N HN 0.811 nan 8.380 nan 0.000 0.460 32 S N 4.293 120.067 115.700 0.124 0.000 2.348 32 S HA -0.098 4.372 4.470 0.000 0.000 0.221 32 S C 1.781 176.411 174.600 0.050 0.000 1.033 32 S CA 0.917 59.157 58.200 0.067 0.000 1.010 32 S CB 0.045 63.284 63.200 0.065 0.000 0.891 32 S HN 0.640 nan 8.310 nan 0.000 0.442 33 R N 1.170 121.708 120.500 0.064 0.000 2.062 33 R HA -0.013 4.327 4.340 0.000 0.000 0.229 33 R C 2.665 178.982 176.300 0.029 0.000 1.128 33 R CA 1.770 57.895 56.100 0.042 0.000 0.960 33 R CB -1.721 28.606 30.300 0.046 0.000 0.855 33 R HN 0.652 nan 8.270 nan 0.000 0.432 34 T N -1.533 113.055 114.554 0.056 0.000 2.995 34 T HA 0.017 4.367 4.350 0.000 0.000 0.269 34 T C 0.704 175.351 174.700 -0.089 0.000 1.091 34 T CA 0.243 62.349 62.100 0.010 0.000 1.128 34 T CB -0.102 68.830 68.868 0.105 0.000 0.891 34 T HN 0.280 nan 8.240 nan 0.000 0.492 35 R N 0.382 120.850 120.500 -0.055 0.000 3.656 35 R HA -0.087 4.253 4.340 0.000 0.000 0.297 35 R C -0.840 175.343 176.300 -0.196 0.000 1.166 35 R CA 0.546 56.587 56.100 -0.099 0.000 0.799 35 R CB -1.434 28.804 30.300 -0.103 0.000 1.285 35 R HN 0.366 nan 8.270 nan 0.000 0.477 36 K N 0.887 121.153 120.400 -0.223 0.000 2.259 36 K HA 0.359 4.679 4.320 0.000 0.000 0.249 36 K C -0.405 176.009 176.600 -0.310 0.000 0.942 36 K CA -1.004 55.006 56.287 -0.462 0.000 0.816 36 K CB 1.575 33.527 32.500 -0.913 0.000 1.155 36 K HN 0.031 nan 8.250 nan 0.000 0.428 37 N N 1.209 119.754 118.700 -0.259 0.000 2.424 37 N HA 0.202 4.942 4.740 0.000 0.000 0.271 37 N C -1.083 174.326 175.510 -0.169 0.000 0.985 37 N CA -0.374 52.621 53.050 -0.092 0.000 0.921 37 N CB 0.579 39.138 38.487 0.120 0.000 1.149 37 N HN 0.340 nan 8.380 nan 0.000 0.492 38 Y N 2.504 122.876 120.300 0.120 0.000 2.830 38 Y HA 0.218 4.768 4.550 0.000 0.000 0.371 38 Y C -0.202 175.667 175.900 -0.052 0.000 1.246 38 Y CA -0.305 57.887 58.100 0.153 0.000 1.890 38 Y CB 0.143 38.739 38.460 0.228 0.000 1.995 38 Y HN 0.325 nan 8.280 nan 0.000 0.430 39 L N 1.763 122.891 121.223 -0.157 0.000 2.356 39 L HA 0.884 5.224 4.340 0.000 0.000 0.277 39 L C -0.917 175.774 176.870 -0.299 0.000 0.996 39 L CA -0.488 54.110 54.840 -0.403 0.000 0.822 39 L CB 1.226 42.669 42.059 -1.027 0.000 1.256 39 L HN 0.288 nan 8.230 nan 0.000 0.413 40 A N 4.523 127.170 122.820 -0.288 0.000 2.380 40 A HA 0.787 5.107 4.320 0.000 0.000 0.315 40 A C -2.062 175.317 177.584 -0.343 0.000 1.101 40 A CA -0.543 51.347 52.037 -0.246 0.000 0.771 40 A CB 1.055 19.919 19.000 -0.228 0.000 1.287 40 A HN 0.768 nan 8.150 nan 0.000 0.436 41 W N 0.195 121.361 121.300 -0.224 0.000 2.587 41 W HA 0.661 5.321 4.660 0.000 0.000 0.324 41 W C -1.163 175.228 176.519 -0.214 0.000 1.040 41 W CA 0.116 57.434 57.345 -0.047 0.000 1.222 41 W CB 1.498 30.990 29.460 0.053 0.000 1.381 41 W HN 0.606 nan 8.180 nan 0.000 0.483 42 Y N 1.213 121.788 120.300 0.458 0.000 2.485 42 Y HA 0.375 4.925 4.550 0.000 0.000 0.345 42 Y C -0.046 176.004 175.900 0.250 0.000 0.998 42 Y CA -1.352 56.926 58.100 0.297 0.000 1.059 42 Y CB 2.126 40.732 38.460 0.243 0.000 1.234 42 Y HN 0.318 nan 8.280 nan 0.000 0.461 43 Q N 2.777 122.703 119.800 0.210 0.000 2.333 43 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 43 Q C -1.593 174.372 176.000 -0.057 0.000 1.012 43 Q CA -0.854 54.869 55.803 -0.134 0.000 0.824 43 Q CB 1.967 30.572 28.738 -0.222 0.000 1.290 43 Q HN 0.803 nan 8.270 nan 0.000 0.449 44 Q N 3.435 123.168 119.800 -0.112 0.000 2.292 44 Q HA 0.389 4.730 4.340 0.000 0.000 0.270 44 Q C -1.544 174.424 176.000 -0.054 0.000 1.024 44 Q CA -0.590 55.199 55.803 -0.022 0.000 0.768 44 Q CB 1.687 30.474 28.738 0.083 0.000 1.250 44 Q HN 0.580 nan 8.270 nan 0.000 0.447 45 K N 3.493 123.871 120.400 -0.037 0.000 2.095 45 K HA 0.500 4.820 4.320 0.000 0.000 0.252 45 K C -2.523 174.075 176.600 -0.003 0.000 0.977 45 K CA -2.043 54.231 56.287 -0.022 0.000 0.900 45 K CB 0.979 33.468 32.500 -0.017 0.000 1.060 45 K HN 0.422 nan 8.250 nan 0.000 0.449 46 P HA -0.121 nan 4.420 nan 0.000 0.260 46 P C 0.556 177.859 177.300 0.005 0.000 1.172 46 P CA 1.316 64.424 63.100 0.013 0.000 0.760 46 P CB 0.251 31.962 31.700 0.019 0.000 0.773 47 G N 2.035 110.837 108.800 0.004 0.000 2.257 47 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 47 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 47 G C 0.281 175.174 174.900 -0.013 0.000 0.984 47 G CA 0.002 45.100 45.100 -0.003 0.000 0.626 47 G HN 0.567 nan 8.290 nan 0.000 0.540 48 Q N 0.492 120.284 119.800 -0.014 0.000 2.212 48 Q HA 0.592 4.932 4.340 0.000 0.000 0.238 48 Q C 0.802 176.784 176.000 -0.030 0.000 0.955 48 Q CA 0.068 55.859 55.803 -0.019 0.000 0.906 48 Q CB 1.257 29.985 28.738 -0.016 0.000 1.215 48 Q HN 0.571 nan 8.270 nan 0.000 0.478 49 S N 0.498 116.177 115.700 -0.035 0.000 2.652 49 S HA 0.523 4.993 4.470 0.000 0.000 0.270 49 S C -2.434 172.139 174.600 -0.045 0.000 1.243 49 S CA -1.313 56.854 58.200 -0.056 0.000 0.999 49 S CB 0.706 63.873 63.200 -0.054 0.000 0.973 49 S HN 0.280 nan 8.310 nan 0.000 0.544 50 P HA 0.358 nan 4.420 nan 0.000 0.272 50 P C -1.050 176.285 177.300 0.058 0.000 1.230 50 P CA -0.381 62.707 63.100 -0.020 0.000 0.788 50 P CB 0.325 31.943 31.700 -0.138 0.000 0.949 51 K N 1.211 121.698 120.400 0.146 0.000 2.601 51 K HA 0.388 4.709 4.320 0.000 0.000 0.249 51 K C -1.066 175.664 176.600 0.216 0.000 0.966 51 K CA -0.879 55.495 56.287 0.144 0.000 0.827 51 K CB 1.442 33.968 32.500 0.042 0.000 1.178 51 K HN 0.191 nan 8.250 nan 0.000 0.437 52 V N 6.139 126.200 119.914 0.244 0.000 2.872 52 V HA 0.075 4.195 4.120 0.000 0.000 0.307 52 V C 0.281 176.330 176.094 -0.075 0.000 1.072 52 V CA 0.661 62.933 62.300 -0.045 0.000 1.148 52 V CB 0.516 32.267 31.823 -0.119 0.000 0.954 52 V HN 0.912 nan 8.190 nan 0.000 0.490 53 L N 5.477 126.630 121.223 -0.115 0.000 2.641 53 L HA 0.435 4.775 4.340 0.000 0.000 0.207 53 L C -0.135 176.703 176.870 -0.054 0.000 1.049 53 L CA -0.026 54.745 54.840 -0.115 0.000 0.866 53 L CB 0.401 42.374 42.059 -0.142 0.000 1.264 53 L HN 0.398 nan 8.230 nan 0.000 0.483 54 I N -0.316 120.258 120.570 0.007 0.000 2.730 54 I HA 0.354 4.525 4.170 0.000 0.000 0.298 54 I C -0.996 175.137 176.117 0.026 0.000 1.089 54 I CA -0.722 60.592 61.300 0.023 0.000 1.041 54 I CB 1.871 39.977 38.000 0.176 0.000 1.235 54 I HN 0.039 nan 8.210 nan 0.000 0.423 55 Y N 0.865 121.122 120.300 -0.073 0.000 2.705 55 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 55 Y C -0.785 175.086 175.900 -0.048 0.000 1.157 55 Y CA -1.626 56.370 58.100 -0.173 0.000 1.091 55 Y CB 0.455 38.711 38.460 -0.341 0.000 1.301 55 Y HN 0.450 nan 8.280 nan 0.000 0.488 56 W N 1.964 123.321 121.300 0.096 0.000 8.091 56 W HA -0.188 4.473 4.660 0.000 0.000 0.423 56 W C 1.220 177.668 176.519 -0.118 0.000 1.780 56 W CA 2.338 59.622 57.345 -0.102 0.000 1.277 56 W CB -1.970 27.437 29.460 -0.089 0.000 2.950 56 W HN 1.282 nan 8.180 nan 0.000 1.666 57 A N -0.509 122.373 122.820 0.103 0.000 3.790 57 A HA -0.388 3.932 4.320 0.000 0.000 0.269 57 A C 1.701 179.391 177.584 0.177 0.000 1.009 57 A CA 3.635 55.725 52.037 0.090 0.000 1.029 57 A CB -1.718 17.351 19.000 0.115 0.000 1.060 57 A HN 1.536 nan 8.150 nan 0.000 0.818 58 S N -5.228 110.531 115.700 0.099 0.000 2.184 58 S HA 0.197 4.667 4.470 0.000 0.000 0.253 58 S C 0.177 174.746 174.600 -0.051 0.000 0.950 58 S CA 1.024 59.256 58.200 0.054 0.000 1.541 58 S CB -0.311 62.933 63.200 0.073 0.000 1.172 58 S HN 0.939 nan 8.310 nan 0.000 0.577 59 T N 3.589 118.032 114.554 -0.184 0.000 2.723 59 T HA 0.430 4.780 4.350 0.000 0.000 0.297 59 T C -0.194 174.205 174.700 -0.502 0.000 0.925 59 T CA -0.228 61.650 62.100 -0.370 0.000 1.030 59 T CB 0.800 69.398 68.868 -0.451 0.000 0.905 59 T HN 0.429 nan 8.240 nan 0.000 0.502 60 R N 2.837 123.190 120.500 -0.244 0.000 2.449 60 R HA 0.106 4.446 4.340 0.000 0.000 0.296 60 R C 0.468 176.696 176.300 -0.120 0.000 1.047 60 R CA -0.432 55.581 56.100 -0.146 0.000 1.018 60 R CB 0.409 30.680 30.300 -0.048 0.000 0.962 60 R HN 0.549 nan 8.270 nan 0.000 0.428 61 E N 2.685 122.867 120.200 -0.031 0.000 2.418 61 E HA -0.036 4.314 4.350 0.000 0.000 0.261 61 E C -0.793 175.843 176.600 0.060 0.000 1.070 61 E CA 0.183 56.655 56.400 0.120 0.000 0.931 61 E CB 0.913 30.674 29.700 0.102 0.000 0.954 61 E HN 0.520 nan 8.360 nan 0.000 0.439 62 S N 2.428 118.176 115.700 0.080 0.000 2.549 62 S HA 0.406 4.876 4.470 0.000 0.000 0.286 62 S C 1.055 175.669 174.600 0.023 0.000 1.314 62 S CA 0.712 58.939 58.200 0.046 0.000 1.062 62 S CB -0.166 63.062 63.200 0.047 0.000 0.865 62 S HN 1.103 nan 8.310 nan 0.000 0.498 63 G N 2.677 111.488 108.800 0.018 0.000 2.241 63 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 63 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 63 G C 0.069 174.970 174.900 0.002 0.000 0.998 63 G CA 0.078 45.184 45.100 0.011 0.000 0.621 63 G HN 1.058 nan 8.290 nan 0.000 0.519 64 V N 4.145 124.053 119.914 -0.010 0.000 2.461 64 V HA 0.459 4.579 4.120 0.000 0.000 0.275 64 V C -0.981 175.138 176.094 0.040 0.000 1.047 64 V CA -1.208 61.071 62.300 -0.036 0.000 0.955 64 V CB 1.309 33.062 31.823 -0.116 0.000 0.988 64 V HN 0.309 nan 8.190 nan 0.000 0.471 65 P HA 0.058 nan 4.420 nan 0.000 0.267 65 P C 0.084 177.497 177.300 0.189 0.000 1.200 65 P CA -0.143 63.049 63.100 0.153 0.000 0.772 65 P CB 0.681 32.496 31.700 0.192 0.000 0.855 66 D N 2.822 123.284 120.400 0.104 0.000 2.384 66 D HA -0.180 4.461 4.640 0.000 0.000 0.222 66 D C 1.359 177.694 176.300 0.058 0.000 0.976 66 D CA 0.972 55.016 54.000 0.073 0.000 0.915 66 D CB -0.489 40.331 40.800 0.032 0.000 0.896 66 D HN 0.369 nan 8.370 nan 0.000 0.523 67 R N -0.617 119.917 120.500 0.058 0.000 2.127 67 R HA -0.025 4.315 4.340 0.000 0.000 0.238 67 R C 0.309 176.483 176.300 -0.210 0.000 1.134 67 R CA 0.623 56.663 56.100 -0.100 0.000 0.975 67 R CB -0.402 29.788 30.300 -0.183 0.000 0.865 67 R HN 0.216 nan 8.270 nan 0.000 0.447 68 F N 0.263 120.173 119.950 -0.066 0.000 2.410 68 F HA 0.236 4.763 4.527 0.000 0.000 0.348 68 F C 0.285 176.021 175.800 -0.106 0.000 1.106 68 F CA -0.134 57.804 58.000 -0.102 0.000 1.163 68 F CB 1.683 40.637 39.000 -0.076 0.000 1.129 68 F HN -0.255 nan 8.300 nan 0.000 0.516 69 T N 2.129 116.684 114.554 0.000 0.000 2.991 69 T HA 0.516 4.866 4.350 0.000 0.000 0.303 69 T C -0.131 174.526 174.700 -0.071 0.000 1.015 69 T CA -0.890 61.194 62.100 -0.027 0.000 1.007 69 T CB 1.520 70.363 68.868 -0.042 0.000 1.034 69 T HN 0.817 nan 8.240 nan 0.000 0.446 70 G N 2.634 111.421 108.800 -0.022 0.000 2.343 70 G HA2 0.713 4.673 3.960 0.000 0.000 0.319 70 G HA3 0.713 4.673 3.960 0.000 0.000 0.319 70 G C -0.504 174.463 174.900 0.113 0.000 1.126 70 G CA -0.606 44.516 45.100 0.036 0.000 0.889 70 G HN 0.592 nan 8.290 nan 0.000 0.457 71 R N 0.297 120.898 120.500 0.168 0.000 2.922 71 R HA 0.855 5.195 4.340 0.000 0.000 0.256 71 R C 0.024 176.482 176.300 0.263 0.000 1.138 71 R CA -0.121 56.074 56.100 0.158 0.000 0.995 71 R CB 2.109 32.454 30.300 0.074 0.000 1.226 71 R HN 1.257 nan 8.270 nan 0.000 0.481 72 G N -0.006 108.883 108.800 0.149 0.000 2.555 72 G HA2 0.117 4.077 3.960 0.000 0.000 0.686 72 G HA3 0.117 4.077 3.960 0.000 0.000 0.686 72 G C -1.174 173.737 174.900 0.018 0.000 1.275 72 G CA -0.236 44.881 45.100 0.028 0.000 0.871 72 G HN 0.611 nan 8.290 nan 0.000 0.603 73 S N -0.358 115.145 115.700 -0.328 0.000 2.583 73 S HA 0.774 5.244 4.470 0.000 0.000 0.294 73 S C 0.841 175.237 174.600 -0.340 0.000 1.121 73 S CA 1.322 59.430 58.200 -0.154 0.000 0.910 73 S CB 0.849 64.027 63.200 -0.038 0.000 1.102 73 S HN 3.093 nan 8.310 nan 0.000 0.451 74 G N 3.290 111.986 108.800 -0.174 0.000 4.257 74 G HA2 -0.253 3.707 3.960 0.000 0.000 0.270 74 G HA3 -0.253 3.707 3.960 0.000 0.000 0.270 74 G C 0.768 175.573 174.900 -0.158 0.000 1.717 74 G CA 1.010 46.022 45.100 -0.146 0.000 1.170 74 G HN 2.050 nan 8.290 nan 0.000 0.642 75 T N -2.213 112.151 114.554 -0.317 0.000 3.041 75 T HA 0.437 4.787 4.350 0.000 0.000 0.276 75 T C -0.385 174.128 174.700 -0.311 0.000 0.948 75 T CA 0.992 62.992 62.100 -0.166 0.000 0.885 75 T CB 0.906 69.743 68.868 -0.051 0.000 1.175 75 T HN 0.401 nan 8.240 nan 0.000 0.529 76 D N 1.343 121.367 120.400 -0.626 0.000 2.440 76 D HA 0.617 5.257 4.640 0.000 0.000 0.239 76 D C -1.180 174.721 176.300 -0.665 0.000 1.084 76 D CA -0.287 53.455 54.000 -0.432 0.000 0.843 76 D CB 1.044 41.707 40.800 -0.229 0.000 1.097 76 D HN 0.251 nan 8.370 nan 0.000 0.531 77 F N 0.233 120.258 119.950 0.125 0.000 2.603 77 F HA 0.616 5.143 4.527 0.000 0.000 0.317 77 F C 0.660 176.660 175.800 0.333 0.000 1.066 77 F CA -0.770 57.359 58.000 0.214 0.000 0.941 77 F CB 2.211 41.344 39.000 0.222 0.000 1.291 77 F HN 0.044 nan 8.300 nan 0.000 0.472 78 T N -0.120 114.758 114.554 0.541 0.000 2.900 78 T HA 0.735 5.085 4.350 0.000 0.000 0.303 78 T C -1.865 172.823 174.700 -0.020 0.000 1.142 78 T CA -0.765 61.517 62.100 0.303 0.000 1.007 78 T CB 1.941 70.870 68.868 0.101 0.000 1.156 78 T HN 0.617 nan 8.240 nan 0.000 0.490 79 L N 1.128 122.035 121.223 -0.526 0.000 2.365 79 L HA 0.841 5.182 4.340 0.000 0.000 0.273 79 L C -0.810 175.766 176.870 -0.489 0.000 1.000 79 L CA 0.057 54.364 54.840 -0.889 0.000 0.819 79 L CB 2.208 43.176 42.059 -1.819 0.000 1.284 79 L HN 1.023 nan 8.230 nan 0.000 0.418 80 T N 5.447 119.788 114.554 -0.354 0.000 2.893 80 T HA 0.686 5.036 4.350 0.000 0.000 0.293 80 T C -0.999 173.499 174.700 -0.337 0.000 1.027 80 T CA -0.138 61.791 62.100 -0.287 0.000 0.988 80 T CB 1.438 70.192 68.868 -0.190 0.000 1.043 80 T HN 0.351 nan 8.240 nan 0.000 0.461 81 I N 2.515 122.853 120.570 -0.388 0.000 2.439 81 I HA 0.237 4.407 4.170 0.000 0.000 0.283 81 I C 1.387 177.298 176.117 -0.344 0.000 1.023 81 I CA -0.320 60.663 61.300 -0.528 0.000 1.100 81 I CB 1.841 39.426 38.000 -0.691 0.000 1.238 81 I HN 0.786 nan 8.210 nan 0.000 0.445 82 S N 2.330 117.859 115.700 -0.285 0.000 2.368 82 S HA -0.047 4.423 4.470 0.000 0.000 0.224 82 S C 1.156 175.661 174.600 -0.158 0.000 1.029 82 S CA 0.809 58.899 58.200 -0.184 0.000 0.988 82 S CB -0.043 63.074 63.200 -0.138 0.000 0.838 82 S HN 0.524 nan 8.310 nan 0.000 0.462 83 S N 1.557 117.151 115.700 -0.176 0.000 2.060 83 S HA 0.471 4.941 4.470 0.000 0.000 0.156 83 S C -0.468 174.049 174.600 -0.138 0.000 1.690 83 S CA -0.715 57.408 58.200 -0.128 0.000 1.238 83 S CB 0.044 63.189 63.200 -0.092 0.000 1.150 83 S HN 0.295 nan 8.310 nan 0.000 0.437 84 V N 4.561 124.385 119.914 -0.150 0.000 2.584 84 V HA 0.048 4.168 4.120 0.000 0.000 0.303 84 V C 0.483 176.533 176.094 -0.073 0.000 1.035 84 V CA 0.736 62.957 62.300 -0.131 0.000 1.172 84 V CB 0.102 31.855 31.823 -0.116 0.000 0.896 84 V HN 0.737 nan 8.190 nan 0.000 0.486 85 Q N 3.242 123.015 119.800 -0.046 0.000 2.495 85 Q HA 0.697 5.037 4.340 0.000 0.000 0.283 85 Q C 1.193 177.195 176.000 0.003 0.000 1.097 85 Q CA -0.366 55.426 55.803 -0.019 0.000 0.836 85 Q CB 1.590 30.325 28.738 -0.005 0.000 1.426 85 Q HN 0.622 nan 8.270 nan 0.000 0.459 86 A N 0.664 123.483 122.820 -0.003 0.000 1.972 86 A HA -0.215 4.105 4.320 0.000 0.000 0.219 86 A C 1.565 179.164 177.584 0.025 0.000 1.169 86 A CA 1.938 53.974 52.037 -0.001 0.000 0.635 86 A CB -0.692 18.294 19.000 -0.025 0.000 0.810 86 A HN 0.825 nan 8.150 nan 0.000 0.446 87 E N -0.446 119.778 120.200 0.040 0.000 2.526 87 E HA -0.089 4.262 4.350 0.000 0.000 0.198 87 E C -0.046 176.630 176.600 0.126 0.000 1.091 87 E CA 0.841 57.280 56.400 0.065 0.000 0.880 87 E CB -0.103 29.635 29.700 0.063 0.000 0.873 87 E HN 0.461 nan 8.360 nan 0.000 0.527 88 D N 0.876 121.363 120.400 0.147 0.000 2.379 88 D HA -0.020 4.620 4.640 0.000 0.000 0.208 88 D C -0.104 176.357 176.300 0.268 0.000 1.065 88 D CA 0.130 54.290 54.000 0.267 0.000 0.848 88 D CB 0.177 41.099 40.800 0.204 0.000 0.949 88 D HN 0.295 nan 8.370 nan 0.000 0.509 89 Q N 0.957 120.847 119.800 0.150 0.000 2.242 89 Q HA 0.366 4.707 4.340 0.000 0.000 0.284 89 Q C -0.082 175.979 176.000 0.102 0.000 1.130 89 Q CA 0.233 56.111 55.803 0.126 0.000 0.940 89 Q CB 0.622 29.394 28.738 0.058 0.000 1.146 89 Q HN 0.133 nan 8.270 nan 0.000 0.388 90 A N 1.996 124.890 122.820 0.123 0.000 2.410 90 A HA 0.527 4.847 4.320 0.000 0.000 0.300 90 A C -1.534 176.037 177.584 -0.021 0.000 1.077 90 A CA -0.753 51.273 52.037 -0.019 0.000 0.610 90 A CB 0.738 19.621 19.000 -0.195 0.000 1.371 90 A HN 0.331 nan 8.150 nan 0.000 0.510 91 V N 0.351 120.187 119.914 -0.130 0.000 2.532 91 V HA 0.596 4.716 4.120 0.000 0.000 0.295 91 V C -1.262 174.667 176.094 -0.276 0.000 1.041 91 V CA -0.233 61.998 62.300 -0.116 0.000 0.926 91 V CB 1.195 32.932 31.823 -0.142 0.000 0.992 91 V HN 0.675 nan 8.190 nan 0.000 0.457 92 Y N 3.232 123.488 120.300 -0.073 0.000 2.364 92 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 92 Y C -0.573 175.377 175.900 0.083 0.000 0.975 92 Y CA -0.718 57.461 58.100 0.131 0.000 1.089 92 Y CB 1.581 40.172 38.460 0.218 0.000 1.192 92 Y HN 0.517 nan 8.280 nan 0.000 0.454 93 Y N 1.625 122.217 120.300 0.487 0.000 2.429 93 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 93 Y C 0.037 176.152 175.900 0.358 0.000 1.004 93 Y CA -1.345 56.994 58.100 0.399 0.000 1.075 93 Y CB 1.468 40.111 38.460 0.306 0.000 1.214 93 Y HN 0.716 nan 8.280 nan 0.000 0.455 94 c N 1.555 120.268 118.600 0.188 0.000 2.391 94 c HA 0.871 5.441 4.570 0.000 0.000 0.339 94 c C -0.625 173.451 174.090 -0.023 0.000 1.205 94 c CA -1.204 54.916 56.329 -0.349 0.000 1.937 94 c CB 0.944 42.839 42.510 -1.025 0.000 2.341 94 c HN 0.946 nan 8.230 nan 0.000 0.516 95 K N 2.122 122.444 120.400 -0.131 0.000 2.482 95 K HA 0.497 4.817 4.320 0.000 0.000 0.251 95 K C -1.030 175.418 176.600 -0.254 0.000 0.936 95 K CA -0.100 56.030 56.287 -0.261 0.000 0.791 95 K CB 1.684 33.944 32.500 -0.399 0.000 1.213 95 K HN 0.938 nan 8.250 nan 0.000 0.428 96 Q N 2.177 121.835 119.800 -0.237 0.000 2.241 96 Q HA 0.570 4.910 4.340 0.000 0.000 0.254 96 Q C -0.772 175.178 176.000 -0.083 0.000 0.917 96 Q CA -0.361 55.368 55.803 -0.124 0.000 0.919 96 Q CB 1.989 30.697 28.738 -0.051 0.000 1.237 96 Q HN 0.554 nan 8.270 nan 0.000 0.434 97 A N 2.649 125.488 122.820 0.031 0.000 2.616 97 A HA 0.181 4.501 4.320 0.000 0.000 0.294 97 A C 0.052 177.688 177.584 0.088 0.000 1.091 97 A CA -0.397 51.656 52.037 0.028 0.000 0.971 97 A CB -0.378 18.640 19.000 0.029 0.000 1.222 97 A HN 0.798 nan 8.150 nan 0.000 0.521 98 Y N 0.848 121.156 120.300 0.014 0.000 2.153 98 Y HA 0.301 4.851 4.550 0.000 0.000 0.289 98 Y C 0.241 176.104 175.900 -0.062 0.000 1.127 98 Y CA 0.989 59.091 58.100 0.004 0.000 1.131 98 Y CB 0.153 38.671 38.460 0.097 0.000 0.995 98 Y HN 0.241 nan 8.280 nan 0.000 0.505 99 I N 1.561 122.067 120.570 -0.106 0.000 2.478 99 I HA 0.322 4.492 4.170 0.000 0.000 0.287 99 I C -2.563 173.496 176.117 -0.097 0.000 1.042 99 I CA -2.290 58.889 61.300 -0.202 0.000 1.067 99 I CB 2.005 39.894 38.000 -0.185 0.000 1.233 99 I HN -0.077 nan 8.210 nan 0.000 0.431 100 P HA 0.098 nan 4.420 nan 0.000 0.268 100 P C -2.339 174.929 177.300 -0.054 0.000 1.208 100 P CA -0.594 62.461 63.100 -0.075 0.000 0.777 100 P CB -0.138 31.516 31.700 -0.076 0.000 0.875 101 P HA 0.143 nan 4.420 nan 0.000 0.277 101 P C -0.600 176.661 177.300 -0.065 0.000 1.240 101 P CA -0.117 62.956 63.100 -0.046 0.000 0.798 101 P CB 0.677 32.361 31.700 -0.026 0.000 0.979 102 L N 2.073 123.239 121.223 -0.095 0.000 2.462 102 L HA 0.184 4.525 4.340 0.000 0.000 0.272 102 L C 1.152 177.895 176.870 -0.212 0.000 1.166 102 L CA 0.271 55.005 54.840 -0.177 0.000 0.880 102 L CB -0.090 41.834 42.059 -0.225 0.000 1.142 102 L HN 0.522 nan 8.230 nan 0.000 0.473 103 T N -0.364 114.048 114.554 -0.237 0.000 2.885 103 T HA 0.667 5.018 4.350 0.000 0.000 0.285 103 T C -0.562 173.978 174.700 -0.268 0.000 1.019 103 T CA -0.675 61.333 62.100 -0.153 0.000 1.010 103 T CB 1.546 70.392 68.868 -0.036 0.000 1.022 103 T HN 0.142 nan 8.240 nan 0.000 0.466 104 F N 0.357 120.306 119.950 -0.001 0.000 2.523 104 F HA 0.689 5.216 4.527 0.000 0.000 0.329 104 F C 1.257 177.107 175.800 0.084 0.000 1.061 104 F CA -0.628 57.388 58.000 0.027 0.000 0.967 104 F CB 1.611 40.594 39.000 -0.027 0.000 1.218 104 F HN 0.979 nan 8.300 nan 0.000 0.480 105 G N 0.007 109.016 108.800 0.348 0.000 2.616 105 G HA2 0.415 4.375 3.960 0.000 0.000 0.268 105 G HA3 0.415 4.375 3.960 0.000 0.000 0.268 105 G C 0.563 175.663 174.900 0.332 0.000 1.213 105 G CA -0.171 45.082 45.100 0.254 0.000 0.926 105 G HN 0.878 nan 8.290 nan 0.000 0.523 106 A N -0.947 122.006 122.820 0.222 0.000 2.168 106 A HA 0.507 4.827 4.320 0.000 0.000 0.215 106 A C 1.517 179.188 177.584 0.144 0.000 1.152 106 A CA 1.493 53.653 52.037 0.204 0.000 0.716 106 A CB -0.935 18.142 19.000 0.128 0.000 0.794 106 A HN 2.570 nan 8.150 nan 0.000 0.465 107 G N -2.517 106.299 108.800 0.027 0.000 2.690 107 G HA2 0.105 4.065 3.960 0.000 0.000 0.686 107 G HA3 0.105 4.065 3.960 0.000 0.000 0.686 107 G C -0.491 174.339 174.900 -0.117 0.000 1.277 107 G CA -0.363 44.514 45.100 -0.371 0.000 0.799 107 G HN 0.705 nan 8.290 nan 0.000 0.613 108 T N 1.571 116.089 114.554 -0.060 0.000 2.847 108 T HA 0.499 4.849 4.350 0.000 0.000 0.291 108 T C 0.259 175.017 174.700 0.096 0.000 0.998 108 T CA -0.570 61.567 62.100 0.062 0.000 0.967 108 T CB 1.531 70.479 68.868 0.134 0.000 0.954 108 T HN 0.745 nan 8.240 nan 0.000 0.441 109 K N 3.300 123.742 120.400 0.070 0.000 2.322 109 K HA 0.483 4.803 4.320 0.000 0.000 0.283 109 K C -0.869 175.812 176.600 0.134 0.000 1.042 109 K CA -0.666 55.680 56.287 0.098 0.000 0.958 109 K CB 0.434 32.977 32.500 0.071 0.000 0.984 109 K HN 0.368 nan 8.250 nan 0.000 0.473 110 L N 4.204 125.541 121.223 0.191 0.000 2.343 110 L HA 0.385 4.725 4.340 0.000 0.000 0.278 110 L C -1.231 175.730 176.870 0.152 0.000 0.996 110 L CA 0.119 55.059 54.840 0.166 0.000 0.831 110 L CB 1.450 43.637 42.059 0.212 0.000 1.232 110 L HN 0.748 nan 8.230 nan 0.000 0.413 111 E N 3.603 123.880 120.200 0.128 0.000 2.320 111 E HA 0.484 4.834 4.350 0.000 0.000 0.264 111 E C -1.511 175.164 176.600 0.126 0.000 0.923 111 E CA -1.125 55.363 56.400 0.147 0.000 0.796 111 E CB 2.666 32.492 29.700 0.210 0.000 1.262 111 E HN 0.402 nan 8.360 nan 0.000 0.428 112 L N 1.260 122.558 121.223 0.125 0.000 2.344 112 L HA 0.350 4.690 4.340 0.000 0.000 0.272 112 L C -0.688 176.258 176.870 0.128 0.000 1.035 112 L CA -0.125 54.762 54.840 0.079 0.000 0.807 112 L CB 1.041 43.108 42.059 0.012 0.000 1.237 112 L HN 0.339 nan 8.230 nan 0.000 0.442 113 K N 3.211 123.646 120.400 0.059 0.000 2.182 113 K HA 0.705 5.025 4.320 0.000 0.000 0.262 113 K C -0.911 175.581 176.600 -0.180 0.000 0.957 113 K CA -0.720 55.604 56.287 0.062 0.000 0.842 113 K CB 2.009 34.577 32.500 0.113 0.000 1.099 113 K HN 0.591 nan 8.250 nan 0.000 0.438 114 R N 0.052 120.233 120.500 -0.532 0.000 2.870 114 R HA 0.685 5.025 4.340 0.000 0.000 0.262 114 R C -1.145 174.935 176.300 -0.366 0.000 1.112 114 R CA -1.156 54.672 56.100 -0.452 0.000 0.976 114 R CB 0.558 30.557 30.300 -0.501 0.000 1.261 114 R HN 0.502 nan 8.270 nan 0.000 0.453 115 A N 0.968 123.678 122.820 -0.183 0.000 2.445 115 A HA 0.241 4.561 4.320 0.000 0.000 0.242 115 A C -0.675 176.945 177.584 0.060 0.000 1.075 115 A CA -0.238 51.781 52.037 -0.031 0.000 0.777 115 A CB -0.182 18.813 19.000 -0.009 0.000 1.013 115 A HN 0.634 nan 8.150 nan 0.000 0.493 116 D N 0.216 120.730 120.400 0.190 0.000 2.400 116 D HA 0.471 5.111 4.640 0.000 0.000 0.238 116 D C 0.097 176.555 176.300 0.264 0.000 1.157 116 D CA 1.398 55.591 54.000 0.322 0.000 0.889 116 D CB 0.828 41.752 40.800 0.207 0.000 1.199 116 D HN 0.789 nan 8.370 nan 0.000 0.436 117 A N 0.474 123.518 122.820 0.374 0.000 2.459 117 A HA 0.684 5.004 4.320 0.000 0.000 0.296 117 A C -0.698 177.125 177.584 0.398 0.000 1.039 117 A CA -0.695 51.525 52.037 0.305 0.000 0.698 117 A CB 1.400 20.553 19.000 0.256 0.000 1.261 117 A HN 0.561 nan 8.150 nan 0.000 0.405 118 A N 2.966 125.963 122.820 0.295 0.000 2.340 118 A HA 0.757 5.077 4.320 0.000 0.000 0.268 118 A C -2.566 175.157 177.584 0.231 0.000 1.100 118 A CA -1.435 50.780 52.037 0.297 0.000 0.803 118 A CB -0.358 18.759 19.000 0.194 0.000 1.043 118 A HN 0.525 nan 8.150 nan 0.000 0.488 119 P HA 0.165 nan 4.420 nan 0.000 0.268 119 P C -0.185 177.200 177.300 0.143 0.000 1.204 119 P CA 0.290 63.503 63.100 0.188 0.000 0.768 119 P CB 0.698 32.392 31.700 -0.011 0.000 0.842 120 T N 2.835 117.485 114.554 0.161 0.000 2.738 120 T HA 0.368 4.718 4.350 0.000 0.000 0.298 120 T C -0.415 174.362 174.700 0.128 0.000 0.962 120 T CA -0.509 61.661 62.100 0.116 0.000 0.972 120 T CB -0.304 68.625 68.868 0.102 0.000 0.928 120 T HN 0.000 nan 8.240 nan 0.000 0.474 121 V N 5.179 125.148 119.914 0.092 0.000 2.481 121 V HA 0.623 4.743 4.120 0.000 0.000 0.286 121 V C 0.270 176.409 176.094 0.075 0.000 1.042 121 V CA -0.629 61.724 62.300 0.088 0.000 0.928 121 V CB 1.732 33.570 31.823 0.025 0.000 0.986 121 V HN 1.017 nan 8.190 nan 0.000 0.462 122 S N 4.335 120.108 115.700 0.122 0.000 2.548 122 S HA 0.742 5.212 4.470 0.000 0.000 0.286 122 S C -0.731 173.852 174.600 -0.029 0.000 1.098 122 S CA -0.460 57.753 58.200 0.022 0.000 0.930 122 S CB 2.057 65.353 63.200 0.160 0.000 1.070 122 S HN 0.680 nan 8.310 nan 0.000 0.480 123 I N 2.147 122.556 120.570 -0.267 0.000 2.608 123 I HA 0.658 4.828 4.170 0.000 0.000 0.295 123 I C -2.022 173.844 176.117 -0.417 0.000 1.049 123 I CA -1.013 60.230 61.300 -0.096 0.000 1.063 123 I CB 1.139 39.206 38.000 0.111 0.000 1.248 123 I HN 0.565 nan 8.210 nan 0.000 0.424 124 F N 6.868 126.851 119.950 0.055 0.000 2.518 124 F HA 0.576 5.103 4.527 0.000 0.000 0.323 124 F C -2.337 173.371 175.800 -0.153 0.000 1.129 124 F CA -2.207 55.750 58.000 -0.072 0.000 0.920 124 F CB 1.315 40.281 39.000 -0.057 0.000 1.160 124 F HN 0.231 nan 8.300 nan 0.000 0.440 125 P HA 0.220 nan 4.420 nan 0.000 0.273 125 P C -2.600 174.584 177.300 -0.193 0.000 1.250 125 P CA -1.212 61.642 63.100 -0.410 0.000 0.793 125 P CB 0.090 31.325 31.700 -0.775 0.000 1.011 126 P HA 0.024 nan 4.420 nan 0.000 0.268 126 P C -0.199 176.998 177.300 -0.171 0.000 1.205 126 P CA 0.220 63.141 63.100 -0.299 0.000 0.771 126 P CB 0.088 31.452 31.700 -0.559 0.000 0.858 127 S N 0.903 116.528 115.700 -0.125 0.000 2.572 127 S HA 0.054 4.524 4.470 0.000 0.000 0.279 127 S C 1.522 176.082 174.600 -0.067 0.000 1.341 127 S CA 0.187 58.341 58.200 -0.076 0.000 1.043 127 S CB 0.481 63.642 63.200 -0.066 0.000 0.887 127 S HN 0.514 nan 8.310 nan 0.000 0.516 128 S N 0.952 116.630 115.700 -0.037 0.000 2.399 128 S HA -0.221 4.249 4.470 0.000 0.000 0.231 128 S C 1.587 176.172 174.600 -0.025 0.000 1.022 128 S CA 1.155 59.343 58.200 -0.020 0.000 0.983 128 S CB -0.792 62.406 63.200 -0.004 0.000 0.803 128 S HN 0.880 nan 8.310 nan 0.000 0.480 129 E N 0.995 121.177 120.200 -0.030 0.000 2.085 129 E HA -0.280 4.070 4.350 0.000 0.000 0.194 129 E C 2.338 178.915 176.600 -0.038 0.000 0.994 129 E CA 1.433 57.815 56.400 -0.030 0.000 0.801 129 E CB -0.275 29.406 29.700 -0.031 0.000 0.743 129 E HN 0.824 nan 8.360 nan 0.000 0.453 130 Q N 0.142 119.909 119.800 -0.056 0.000 2.172 130 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 130 Q C 2.310 178.272 176.000 -0.063 0.000 0.964 130 Q CA 0.724 56.485 55.803 -0.069 0.000 0.855 130 Q CB 0.041 28.719 28.738 -0.100 0.000 0.918 130 Q HN 0.363 nan 8.270 nan 0.000 0.444 131 L N 0.602 121.791 121.223 -0.057 0.000 2.083 131 L HA -0.150 4.190 4.340 0.000 0.000 0.209 131 L C 2.608 179.471 176.870 -0.012 0.000 1.083 131 L CA 1.655 56.476 54.840 -0.031 0.000 0.752 131 L CB -0.729 41.329 42.059 -0.002 0.000 0.899 131 L HN 0.415 nan 8.230 nan 0.000 0.433 132 T N -3.919 110.627 114.554 -0.013 0.000 3.098 132 T HA -0.099 4.251 4.350 0.000 0.000 0.266 132 T C 1.631 176.324 174.700 -0.011 0.000 1.145 132 T CA 1.000 63.096 62.100 -0.007 0.000 1.092 132 T CB -0.278 68.586 68.868 -0.007 0.000 0.908 132 T HN 0.411 nan 8.240 nan 0.000 0.526 133 S N -0.344 115.344 115.700 -0.019 0.000 2.540 133 S HA 0.483 4.953 4.470 0.000 0.000 0.218 133 S C 1.740 176.329 174.600 -0.018 0.000 0.977 133 S CA 0.300 58.488 58.200 -0.020 0.000 0.918 133 S CB -0.394 62.789 63.200 -0.028 0.000 0.806 133 S HN 1.205 nan 8.310 nan 0.000 0.496 134 G N 0.110 108.902 108.800 -0.014 0.000 2.143 134 G HA2 -0.068 3.892 3.960 0.000 0.000 0.248 134 G HA3 -0.068 3.892 3.960 0.000 0.000 0.248 134 G C 0.345 175.234 174.900 -0.018 0.000 0.991 134 G CA -0.102 44.994 45.100 -0.007 0.000 0.689 134 G HN 1.163 nan 8.290 nan 0.000 0.522 135 G N -1.284 107.492 108.800 -0.040 0.000 2.489 135 G HA2 0.943 4.903 3.960 0.000 0.000 0.327 135 G HA3 0.943 4.903 3.960 0.000 0.000 0.327 135 G C -0.396 174.438 174.900 -0.109 0.000 1.189 135 G CA -0.185 44.876 45.100 -0.064 0.000 0.962 135 G HN 1.731 nan 8.290 nan 0.000 0.486 136 A N 0.396 123.124 122.820 -0.154 0.000 2.509 136 A HA 0.701 5.021 4.320 0.000 0.000 0.282 136 A C -0.497 176.901 177.584 -0.309 0.000 1.054 136 A CA -0.445 51.416 52.037 -0.294 0.000 0.820 136 A CB 1.087 19.890 19.000 -0.329 0.000 1.333 136 A HN 0.860 nan 8.150 nan 0.000 0.409 137 S N 0.663 116.171 115.700 -0.320 0.000 2.500 137 S HA 0.686 5.156 4.470 0.000 0.000 0.301 137 S C -0.507 173.918 174.600 -0.292 0.000 1.092 137 S CA -0.604 57.425 58.200 -0.285 0.000 1.030 137 S CB 1.832 64.906 63.200 -0.210 0.000 1.031 137 S HN 0.741 nan 8.310 nan 0.000 0.483 138 V N 3.399 123.136 119.914 -0.295 0.000 2.357 138 V HA 0.439 4.559 4.120 0.000 0.000 0.284 138 V C -0.375 175.699 176.094 -0.034 0.000 1.018 138 V CA -0.599 61.628 62.300 -0.122 0.000 0.841 138 V CB 1.471 33.254 31.823 -0.067 0.000 0.991 138 V HN 0.709 nan 8.190 nan 0.000 0.437 139 V N 4.040 124.005 119.914 0.085 0.000 2.472 139 V HA 0.465 4.585 4.120 0.000 0.000 0.290 139 V C -0.073 176.130 176.094 0.182 0.000 1.037 139 V CA -0.480 61.832 62.300 0.021 0.000 0.908 139 V CB 1.744 33.399 31.823 -0.281 0.000 0.985 139 V HN 0.981 nan 8.190 nan 0.000 0.454 140 c N 6.129 124.793 118.600 0.108 0.000 2.364 140 c HA 0.736 5.306 4.570 0.000 0.000 0.324 140 c C -0.939 173.122 174.090 -0.048 0.000 1.234 140 c CA -0.650 55.725 56.329 0.076 0.000 1.417 140 c CB -0.084 42.425 42.510 -0.001 0.000 2.101 140 c HN 0.682 nan 8.230 nan 0.000 0.466 141 F N 6.255 126.340 119.950 0.225 0.000 2.427 141 F HA 0.575 5.102 4.527 0.000 0.000 0.346 141 F C 0.237 176.120 175.800 0.138 0.000 1.120 141 F CA -0.917 57.188 58.000 0.174 0.000 1.033 141 F CB 1.373 40.501 39.000 0.214 0.000 1.126 141 F HN 0.368 nan 8.300 nan 0.000 0.462 142 L N 4.893 126.327 121.223 0.352 0.000 2.371 142 L HA 0.440 4.780 4.340 0.000 0.000 0.262 142 L C -0.617 176.525 176.870 0.453 0.000 1.054 142 L CA -0.585 54.440 54.840 0.308 0.000 0.924 142 L CB 0.101 42.272 42.059 0.186 0.000 1.295 142 L HN 0.477 nan 8.230 nan 0.000 0.441 143 N N 2.583 121.468 118.700 0.309 0.000 2.489 143 N HA 0.258 4.998 4.740 0.000 0.000 0.284 143 N C 0.141 175.731 175.510 0.134 0.000 1.158 143 N CA -0.525 52.628 53.050 0.173 0.000 0.965 143 N CB 0.899 39.427 38.487 0.068 0.000 1.195 143 N HN 0.388 nan 8.380 nan 0.000 0.506 144 N N 0.394 119.059 118.700 -0.058 0.000 2.667 144 N HA -0.210 4.530 4.740 0.000 0.000 0.263 144 N C -0.930 174.609 175.510 0.048 0.000 1.038 144 N CA 0.742 53.751 53.050 -0.068 0.000 0.749 144 N CB -1.391 37.095 38.487 -0.002 0.000 0.892 144 N HN 0.419 nan 8.380 nan 0.000 0.546 145 F N -1.086 118.942 119.950 0.130 0.000 2.613 145 F HA 0.860 5.387 4.527 0.000 0.000 0.342 145 F C -0.323 175.669 175.800 0.320 0.000 1.066 145 F CA -1.483 56.590 58.000 0.121 0.000 1.002 145 F CB 1.079 39.982 39.000 -0.161 0.000 1.319 145 F HN 0.049 nan 8.300 nan 0.000 0.495 146 Y N 0.996 121.636 120.300 0.566 0.000 2.457 146 Y HA 0.403 4.953 4.550 0.000 0.000 0.322 146 Y C -2.996 173.211 175.900 0.512 0.000 1.218 146 Y CA -2.073 56.333 58.100 0.509 0.000 1.116 146 Y CB 1.863 40.520 38.460 0.327 0.000 1.335 146 Y HN 0.548 nan 8.280 nan 0.000 0.452 147 P HA 0.035 nan 4.420 nan 0.000 0.280 147 P C -0.271 176.901 177.300 -0.212 0.000 1.278 147 P CA 0.166 62.720 63.100 -0.910 0.000 0.787 147 P CB 0.809 32.159 31.700 -0.583 0.000 1.163 148 K N -0.931 119.154 120.400 -0.525 0.000 2.432 148 K HA 0.027 4.348 4.320 0.000 0.000 0.196 148 K C -0.033 176.518 176.600 -0.082 0.000 1.038 148 K CA 0.547 56.554 56.287 -0.467 0.000 0.986 148 K CB -0.299 31.461 32.500 -1.234 0.000 0.782 148 K HN 0.265 nan 8.250 nan 0.000 0.485 149 D N 1.811 122.159 120.400 -0.086 0.000 2.390 149 D HA 0.142 4.782 4.640 0.000 0.000 0.249 149 D C -0.257 176.050 176.300 0.012 0.000 1.144 149 D CA 0.293 54.260 54.000 -0.055 0.000 0.880 149 D CB 1.143 41.897 40.800 -0.076 0.000 1.182 149 D HN 0.083 nan 8.370 nan 0.000 0.451 150 I N 2.224 122.784 120.570 -0.017 0.000 2.787 150 I HA 0.170 4.340 4.170 0.000 0.000 0.294 150 I C -1.415 174.714 176.117 0.020 0.000 1.365 150 I CA -0.513 60.738 61.300 -0.082 0.000 1.029 150 I CB 2.253 40.047 38.000 -0.343 0.000 1.313 150 I HN 0.257 nan 8.210 nan 0.000 0.431 151 N N 4.848 123.541 118.700 -0.013 0.000 2.238 151 N HA 0.674 5.414 4.740 0.000 0.000 0.302 151 N C -1.169 174.332 175.510 -0.016 0.000 1.072 151 N CA -0.274 52.792 53.050 0.027 0.000 0.792 151 N CB 3.064 41.564 38.487 0.022 0.000 1.425 151 N HN 0.209 nan 8.380 nan 0.000 0.478 152 V N 1.541 121.459 119.914 0.006 0.000 2.680 152 V HA 0.509 4.629 4.120 0.000 0.000 0.309 152 V C -0.160 175.892 176.094 -0.070 0.000 1.052 152 V CA -0.723 61.529 62.300 -0.080 0.000 0.908 152 V CB 2.302 34.064 31.823 -0.101 0.000 1.001 152 V HN 0.443 nan 8.190 nan 0.000 0.431 153 K N 2.542 122.842 120.400 -0.166 0.000 2.443 153 K HA 0.459 4.779 4.320 0.000 0.000 0.252 153 K C -1.796 174.688 176.600 -0.194 0.000 0.933 153 K CA -0.480 55.754 56.287 -0.088 0.000 0.792 153 K CB 2.513 34.983 32.500 -0.051 0.000 1.185 153 K HN 0.617 nan 8.250 nan 0.000 0.425 154 W N 2.254 123.556 121.300 0.003 0.000 2.520 154 W HA 0.389 5.049 4.660 0.000 0.000 0.323 154 W C -0.007 176.504 176.519 -0.013 0.000 1.062 154 W CA -0.461 56.888 57.345 0.007 0.000 1.215 154 W CB 1.443 30.916 29.460 0.022 0.000 1.340 154 W HN 0.182 nan 8.180 nan 0.000 0.516 155 K N 3.639 124.179 120.400 0.234 0.000 2.427 155 K HA 0.603 4.923 4.320 0.000 0.000 0.252 155 K C -1.233 175.381 176.600 0.023 0.000 0.931 155 K CA -0.907 55.428 56.287 0.079 0.000 0.793 155 K CB 2.260 34.756 32.500 -0.007 0.000 1.211 155 K HN 0.335 nan 8.250 nan 0.000 0.426 156 I N 2.715 123.219 120.570 -0.110 0.000 2.411 156 I HA 0.129 4.299 4.170 0.000 0.000 0.284 156 I C -0.716 175.188 176.117 -0.355 0.000 1.012 156 I CA -0.378 60.722 61.300 -0.334 0.000 1.119 156 I CB 1.554 39.331 38.000 -0.372 0.000 1.261 156 I HN 0.633 nan 8.210 nan 0.000 0.448 157 D N 5.590 125.777 120.400 -0.356 0.000 2.699 157 D HA -0.188 4.453 4.640 0.000 0.000 0.239 157 D C 1.227 177.434 176.300 -0.155 0.000 1.136 157 D CA 1.661 55.523 54.000 -0.230 0.000 0.668 157 D CB -0.781 39.906 40.800 -0.188 0.000 1.060 157 D HN 1.125 nan 8.370 nan 0.000 0.429 158 G N -1.265 107.454 108.800 -0.134 0.000 2.257 158 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 158 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 158 G C 0.503 175.359 174.900 -0.074 0.000 0.984 158 G CA 0.685 45.732 45.100 -0.089 0.000 0.626 158 G HN 0.612 nan 8.290 nan 0.000 0.540 159 S N 0.641 116.285 115.700 -0.094 0.000 2.499 159 S HA 0.482 4.952 4.470 0.000 0.000 0.279 159 S C 0.198 174.772 174.600 -0.043 0.000 1.219 159 S CA -0.361 57.797 58.200 -0.070 0.000 1.062 159 S CB 1.856 65.001 63.200 -0.092 0.000 0.978 159 S HN 0.542 nan 8.310 nan 0.000 0.489 160 E N 1.591 121.783 120.200 -0.013 0.000 2.392 160 E HA 0.171 4.521 4.350 0.000 0.000 0.264 160 E C -0.158 176.463 176.600 0.034 0.000 1.024 160 E CA -0.304 56.110 56.400 0.024 0.000 0.903 160 E CB 0.502 30.217 29.700 0.024 0.000 0.963 160 E HN 0.318 nan 8.360 nan 0.000 0.432 161 R N 2.791 123.342 120.500 0.084 0.000 2.513 161 R HA 0.166 4.506 4.340 0.000 0.000 0.301 161 R C -0.365 175.991 176.300 0.093 0.000 0.968 161 R CA -0.131 56.011 56.100 0.070 0.000 0.872 161 R CB 1.213 31.551 30.300 0.063 0.000 1.177 161 R HN 0.668 nan 8.270 nan 0.000 0.444 162 Q N 1.431 121.265 119.800 0.057 0.000 2.402 162 Q HA 0.308 4.648 4.340 0.000 0.000 0.231 162 Q C -0.348 175.670 176.000 0.031 0.000 0.888 162 Q CA 0.204 56.043 55.803 0.060 0.000 0.938 162 Q CB 0.570 29.339 28.738 0.051 0.000 1.086 162 Q HN 0.641 nan 8.270 nan 0.000 0.543 163 N N -0.287 118.419 118.700 0.010 0.000 2.525 163 N HA 0.264 5.004 4.740 0.000 0.000 0.271 163 N C 0.224 175.710 175.510 -0.041 0.000 1.194 163 N CA 0.394 53.440 53.050 -0.007 0.000 0.964 163 N CB 0.845 39.331 38.487 -0.002 0.000 1.126 163 N HN 0.272 nan 8.380 nan 0.000 0.452 164 G N -0.029 108.743 108.800 -0.046 0.000 2.179 164 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 164 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 164 G C -0.277 174.541 174.900 -0.137 0.000 1.010 164 G CA 0.255 45.305 45.100 -0.084 0.000 0.736 164 G HN 0.499 nan 8.290 nan 0.000 0.513 165 V N 0.206 120.060 119.914 -0.099 0.000 2.417 165 V HA 0.821 4.941 4.120 0.000 0.000 0.291 165 V C -0.469 175.601 176.094 -0.041 0.000 1.024 165 V CA -1.229 61.002 62.300 -0.116 0.000 0.861 165 V CB 1.490 33.284 31.823 -0.048 0.000 0.985 165 V HN 0.276 nan 8.190 nan 0.000 0.436 166 L N 6.510 127.698 121.223 -0.058 0.000 2.341 166 L HA 0.620 4.960 4.340 0.000 0.000 0.278 166 L C -0.124 176.704 176.870 -0.069 0.000 1.005 166 L CA -0.040 54.775 54.840 -0.043 0.000 0.818 166 L CB 1.812 43.837 42.059 -0.057 0.000 1.259 166 L HN 0.766 nan 8.230 nan 0.000 0.418 167 N N 1.052 119.678 118.700 -0.124 0.000 2.272 167 N HA 0.736 5.476 4.740 0.000 0.000 0.305 167 N C -1.326 173.825 175.510 -0.598 0.000 1.103 167 N CA -0.574 52.241 53.050 -0.392 0.000 0.791 167 N CB 2.164 40.367 38.487 -0.472 0.000 1.356 167 N HN 0.452 nan 8.380 nan 0.000 0.486 168 S N 1.119 116.350 115.700 -0.782 0.000 2.572 168 S HA 0.484 4.954 4.470 0.000 0.000 0.274 168 S C -1.819 172.479 174.600 -0.503 0.000 1.150 168 S CA -0.680 57.237 58.200 -0.472 0.000 0.944 168 S CB 0.736 63.857 63.200 -0.132 0.000 1.071 168 S HN 0.487 nan 8.310 nan 0.000 0.479 169 W N 2.125 123.502 121.300 0.129 0.000 2.627 169 W HA 0.417 5.077 4.660 0.000 0.000 0.339 169 W C 0.223 176.818 176.519 0.126 0.000 1.058 169 W CA -0.756 56.681 57.345 0.152 0.000 1.223 169 W CB 1.837 31.392 29.460 0.159 0.000 1.389 169 W HN 0.450 nan 8.180 nan 0.000 0.541 170 T N 2.230 116.980 114.554 0.327 0.000 2.928 170 T HA 0.134 4.485 4.350 0.000 0.000 0.284 170 T C 0.010 174.835 174.700 0.208 0.000 1.008 170 T CA -0.383 61.831 62.100 0.190 0.000 1.057 170 T CB 0.830 69.748 68.868 0.083 0.000 1.018 170 T HN 0.175 nan 8.240 nan 0.000 0.493 171 D N 1.820 122.292 120.400 0.119 0.000 2.357 171 D HA 0.060 4.700 4.640 0.000 0.000 0.242 171 D C 0.433 176.686 176.300 -0.078 0.000 1.153 171 D CA -0.111 53.946 54.000 0.095 0.000 0.918 171 D CB 0.611 41.445 40.800 0.057 0.000 1.181 171 D HN 0.499 nan 8.370 nan 0.000 0.435 172 Q N 1.107 120.783 119.800 -0.206 0.000 2.304 172 Q HA -0.123 4.217 4.340 0.000 0.000 0.315 172 Q C -0.599 175.210 176.000 -0.320 0.000 1.075 172 Q CA 0.357 55.798 55.803 -0.604 0.000 0.988 172 Q CB 0.376 28.877 28.738 -0.395 0.000 1.146 172 Q HN 0.287 nan 8.270 nan 0.000 0.383 173 D N 1.250 121.443 120.400 -0.345 0.000 2.455 173 D HA -0.042 4.598 4.640 0.000 0.000 0.241 173 D C 0.799 177.019 176.300 -0.133 0.000 1.138 173 D CA 0.687 54.572 54.000 -0.192 0.000 0.877 173 D CB 0.824 41.517 40.800 -0.178 0.000 1.187 173 D HN 0.611 nan 8.370 nan 0.000 0.451 174 S N 3.086 118.735 115.700 -0.085 0.000 2.474 174 S HA -0.155 4.315 4.470 0.000 0.000 0.235 174 S C 1.525 176.097 174.600 -0.048 0.000 0.997 174 S CA 0.642 58.810 58.200 -0.053 0.000 0.949 174 S CB 0.031 63.212 63.200 -0.033 0.000 0.766 174 S HN 0.563 nan 8.310 nan 0.000 0.517 175 K N 1.468 121.832 120.400 -0.059 0.000 2.216 175 K HA 0.005 4.325 4.320 0.000 0.000 0.207 175 K C 1.142 177.708 176.600 -0.057 0.000 1.041 175 K CA 1.131 57.388 56.287 -0.049 0.000 0.966 175 K CB -0.016 32.457 32.500 -0.044 0.000 0.955 175 K HN 0.430 nan 8.250 nan 0.000 0.468 176 D N -0.731 119.626 120.400 -0.072 0.000 2.349 176 D HA 0.062 4.702 4.640 0.000 0.000 0.214 176 D C -0.051 176.190 176.300 -0.099 0.000 1.063 176 D CA 0.215 54.171 54.000 -0.073 0.000 0.847 176 D CB 0.605 41.370 40.800 -0.059 0.000 0.933 176 D HN 0.103 nan 8.370 nan 0.000 0.513 177 S N -1.094 114.531 115.700 -0.125 0.000 3.380 177 S HA -0.203 4.267 4.470 0.000 0.000 0.300 177 S C 0.716 175.213 174.600 -0.171 0.000 1.255 177 S CA 1.113 59.219 58.200 -0.156 0.000 0.963 177 S CB -2.536 60.587 63.200 -0.128 0.000 1.106 177 S HN 0.849 nan 8.310 nan 0.000 0.629 178 T N -1.470 112.982 114.554 -0.171 0.000 2.867 178 T HA 0.742 5.092 4.350 0.000 0.000 0.286 178 T C -0.239 174.212 174.700 -0.416 0.000 1.022 178 T CA -0.459 61.592 62.100 -0.081 0.000 0.933 178 T CB 0.746 69.584 68.868 -0.050 0.000 1.280 178 T HN 0.185 nan 8.240 nan 0.000 0.566 179 Y N -1.412 118.676 120.300 -0.353 0.000 2.581 179 Y HA 0.686 5.236 4.550 0.000 0.000 0.345 179 Y C 0.250 175.519 175.900 -1.050 0.000 1.036 179 Y CA -0.947 56.839 58.100 -0.523 0.000 1.042 179 Y CB 2.624 40.844 38.460 -0.398 0.000 1.289 179 Y HN 0.814 nan 8.280 nan 0.000 0.471 180 S N 1.591 117.059 115.700 -0.387 0.000 2.697 180 S HA 0.861 5.332 4.470 0.000 0.000 0.289 180 S C -1.290 173.457 174.600 0.245 0.000 1.149 180 S CA -0.899 57.202 58.200 -0.164 0.000 0.850 180 S CB 2.139 65.316 63.200 -0.039 0.000 1.151 180 S HN 0.613 nan 8.310 nan 0.000 0.491 181 M N 0.015 119.827 119.600 0.353 0.000 2.471 181 M HA 0.748 5.228 4.480 0.000 0.000 0.284 181 M C -1.424 174.949 176.300 0.121 0.000 1.203 181 M CA -0.380 55.007 55.300 0.145 0.000 0.915 181 M CB 2.054 34.720 32.600 0.110 0.000 1.734 181 M HN 0.408 nan 8.290 nan 0.000 0.485 182 S N 1.389 117.066 115.700 -0.037 0.000 2.519 182 S HA 0.794 5.264 4.470 0.000 0.000 0.309 182 S C -1.509 173.031 174.600 -0.100 0.000 1.100 182 S CA -0.436 57.792 58.200 0.046 0.000 1.059 182 S CB 1.617 64.912 63.200 0.160 0.000 1.008 182 S HN 0.874 nan 8.310 nan 0.000 0.478 183 S N 3.141 118.830 115.700 -0.018 0.000 2.502 183 S HA 0.741 5.211 4.470 0.000 0.000 0.304 183 S C -0.980 173.718 174.600 0.165 0.000 1.097 183 S CA -0.344 57.915 58.200 0.098 0.000 1.045 183 S CB 1.305 64.671 63.200 0.276 0.000 1.019 183 S HN 0.736 nan 8.310 nan 0.000 0.481 184 T N 4.667 119.234 114.554 0.021 0.000 2.848 184 T HA 0.509 4.859 4.350 0.000 0.000 0.285 184 T C -1.251 173.244 174.700 -0.342 0.000 0.995 184 T CA -0.430 61.590 62.100 -0.133 0.000 0.970 184 T CB 1.240 70.020 68.868 -0.146 0.000 0.976 184 T HN 0.519 nan 8.240 nan 0.000 0.441 185 L N 3.536 124.367 121.223 -0.653 0.000 2.305 185 L HA 0.674 5.014 4.340 0.000 0.000 0.284 185 L C -0.430 176.173 176.870 -0.444 0.000 1.013 185 L CA 0.160 54.541 54.840 -0.766 0.000 0.819 185 L CB 1.334 42.556 42.059 -1.396 0.000 1.227 185 L HN 0.603 nan 8.230 nan 0.000 0.417 186 T N 6.350 120.730 114.554 -0.290 0.000 2.829 186 T HA 0.774 5.124 4.350 0.000 0.000 0.280 186 T C -0.461 174.159 174.700 -0.133 0.000 0.999 186 T CA -0.347 61.633 62.100 -0.201 0.000 0.983 186 T CB 1.116 69.894 68.868 -0.151 0.000 0.968 186 T HN 0.507 nan 8.240 nan 0.000 0.446 187 L N 1.217 122.378 121.223 -0.103 0.000 2.397 187 L HA 0.674 5.014 4.340 0.000 0.000 0.251 187 L C 0.453 177.314 176.870 -0.016 0.000 1.064 187 L CA -1.479 53.345 54.840 -0.026 0.000 0.859 187 L CB 1.883 43.972 42.059 0.049 0.000 1.468 187 L HN 0.632 nan 8.230 nan 0.000 0.411 188 T N -3.279 111.289 114.554 0.024 0.000 2.904 188 T HA 0.176 4.526 4.350 0.000 0.000 0.290 188 T C 0.790 175.527 174.700 0.062 0.000 1.018 188 T CA -0.574 61.540 62.100 0.024 0.000 1.075 188 T CB 1.639 70.523 68.868 0.028 0.000 0.986 188 T HN 0.741 nan 8.240 nan 0.000 0.523 189 K N 1.234 121.664 120.400 0.049 0.000 2.089 189 K HA -0.270 4.050 4.320 0.000 0.000 0.210 189 K C 1.298 177.980 176.600 0.137 0.000 1.048 189 K CA 2.489 58.836 56.287 0.100 0.000 0.926 189 K CB -0.488 32.049 32.500 0.061 0.000 0.714 189 K HN 0.756 nan 8.250 nan 0.000 0.448 190 D N 0.344 120.792 120.400 0.080 0.000 2.092 190 D HA -0.177 4.463 4.640 0.000 0.000 0.193 190 D C 1.783 178.121 176.300 0.062 0.000 0.994 190 D CA 1.772 55.805 54.000 0.056 0.000 0.828 190 D CB -0.114 40.704 40.800 0.031 0.000 0.963 190 D HN 0.402 nan 8.370 nan 0.000 0.450 191 E N -0.578 119.679 120.200 0.095 0.000 2.058 191 E HA -0.237 4.113 4.350 0.000 0.000 0.194 191 E C 1.967 178.697 176.600 0.215 0.000 0.997 191 E CA 0.853 57.333 56.400 0.133 0.000 0.801 191 E CB -0.269 29.534 29.700 0.172 0.000 0.746 191 E HN 0.362 nan 8.360 nan 0.000 0.450 192 Y N 1.938 122.311 120.300 0.122 0.000 2.193 192 Y HA -0.228 4.322 4.550 0.000 0.000 0.285 192 Y C 1.608 177.623 175.900 0.191 0.000 1.166 192 Y CA 1.725 59.919 58.100 0.157 0.000 1.181 192 Y CB 0.021 38.475 38.460 -0.011 0.000 0.976 192 Y HN -0.004 nan 8.280 nan 0.000 0.520 193 E N -0.584 119.601 120.200 -0.026 0.000 2.502 193 E HA -0.033 4.317 4.350 0.000 0.000 0.194 193 E C 1.734 178.258 176.600 -0.127 0.000 1.062 193 E CA 0.078 56.407 56.400 -0.119 0.000 0.867 193 E CB 0.073 29.767 29.700 -0.009 0.000 0.888 193 E HN 0.503 nan 8.360 nan 0.000 0.510 194 R N -0.125 120.271 120.500 -0.174 0.000 2.312 194 R HA 0.122 4.462 4.340 0.000 0.000 0.205 194 R C 0.362 176.371 176.300 -0.485 0.000 0.904 194 R CA 0.236 56.145 56.100 -0.318 0.000 1.052 194 R CB 0.454 30.521 30.300 -0.388 0.000 1.014 194 R HN 0.119 nan 8.270 nan 0.000 0.503 195 H N -1.015 118.023 119.070 -0.053 0.000 2.710 195 H HA 0.196 4.752 4.556 0.000 0.000 0.361 195 H C 0.224 175.437 175.328 -0.191 0.000 1.175 195 H CA -0.649 55.310 56.048 -0.149 0.000 1.206 195 H CB 1.874 31.504 29.762 -0.220 0.000 1.750 195 H HN -0.083 nan 8.280 nan 0.000 0.553 196 N N 0.249 118.867 118.700 -0.138 0.000 2.564 196 N HA -0.083 4.657 4.740 0.000 0.000 0.202 196 N C -0.077 175.293 175.510 -0.232 0.000 1.052 196 N CA 0.270 53.246 53.050 -0.124 0.000 0.872 196 N CB 0.795 39.240 38.487 -0.071 0.000 1.303 196 N HN 0.346 nan 8.380 nan 0.000 0.440 197 S N 0.350 115.818 115.700 -0.387 0.000 2.422 197 S HA 0.427 4.897 4.470 0.000 0.000 0.308 197 S C -1.510 172.695 174.600 -0.658 0.000 1.097 197 S CA -0.538 57.418 58.200 -0.407 0.000 1.099 197 S CB -0.067 62.989 63.200 -0.240 0.000 0.976 197 S HN 0.187 nan 8.310 nan 0.000 0.471 198 Y N 2.644 122.677 120.300 -0.445 0.000 2.352 198 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 198 Y C 0.779 176.554 175.900 -0.208 0.000 0.992 198 Y CA -0.516 57.407 58.100 -0.294 0.000 1.100 198 Y CB 2.228 40.477 38.460 -0.352 0.000 1.192 198 Y HN 0.714 nan 8.280 nan 0.000 0.458 199 T N 0.347 114.962 114.554 0.102 0.000 2.923 199 T HA 0.643 4.993 4.350 0.000 0.000 0.311 199 T C -1.144 173.473 174.700 -0.139 0.000 1.183 199 T CA -0.882 61.218 62.100 0.000 0.000 1.020 199 T CB 0.523 69.354 68.868 -0.062 0.000 1.165 199 T HN 0.878 nan 8.240 nan 0.000 0.482 200 c N 1.989 120.362 118.600 -0.379 0.000 2.408 200 c HA 0.855 5.425 4.570 0.000 0.000 0.321 200 c C -0.322 173.528 174.090 -0.401 0.000 1.245 200 c CA -0.811 55.074 56.329 -0.739 0.000 1.523 200 c CB 0.161 41.902 42.510 -1.281 0.000 2.178 200 c HN 1.002 nan 8.230 nan 0.000 0.488 201 E N 1.836 121.834 120.200 -0.338 0.000 2.133 201 E HA 0.591 4.941 4.350 0.000 0.000 0.274 201 E C -0.301 176.189 176.600 -0.183 0.000 0.930 201 E CA -0.224 56.057 56.400 -0.199 0.000 0.770 201 E CB 1.970 31.590 29.700 -0.132 0.000 1.104 201 E HN 0.945 nan 8.360 nan 0.000 0.403 202 A N 2.850 125.584 122.820 -0.144 0.000 2.301 202 A HA 0.519 4.839 4.320 0.000 0.000 0.312 202 A C -0.275 177.259 177.584 -0.083 0.000 1.182 202 A CA -0.509 51.451 52.037 -0.129 0.000 0.826 202 A CB 0.956 19.874 19.000 -0.136 0.000 1.134 202 A HN 0.498 nan 8.150 nan 0.000 0.501 203 T N 2.876 117.388 114.554 -0.070 0.000 2.833 203 T HA 0.445 4.795 4.350 0.000 0.000 0.297 203 T C -0.572 174.135 174.700 0.011 0.000 1.015 203 T CA -0.089 61.994 62.100 -0.028 0.000 0.963 203 T CB 0.109 68.960 68.868 -0.027 0.000 0.955 203 T HN 0.746 nan 8.240 nan 0.000 0.449 204 H N 1.828 120.832 119.070 -0.110 0.000 2.834 204 H HA 0.317 4.873 4.556 0.000 0.000 0.369 204 H C 0.929 176.218 175.328 -0.064 0.000 1.174 204 H CA -1.034 54.943 56.048 -0.118 0.000 1.165 204 H CB 1.802 31.478 29.762 -0.143 0.000 1.820 204 H HN 0.535 nan 8.280 nan 0.000 0.558 205 K N 0.218 120.328 120.400 -0.483 0.000 2.211 205 K HA -0.040 4.280 4.320 0.000 0.000 0.203 205 K C 1.306 177.749 176.600 -0.262 0.000 1.050 205 K CA 1.608 57.698 56.287 -0.328 0.000 0.945 205 K CB -0.154 32.151 32.500 -0.325 0.000 0.732 205 K HN 0.230 nan 8.250 nan 0.000 0.451 206 T N 0.412 114.750 114.554 -0.361 0.000 3.427 206 T HA 0.047 4.397 4.350 0.000 0.000 0.256 206 T C -0.515 174.173 174.700 -0.020 0.000 1.172 206 T CA 0.656 62.685 62.100 -0.117 0.000 1.018 206 T CB -0.566 68.306 68.868 0.007 0.000 0.981 206 T HN 0.428 nan 8.240 nan 0.000 0.555 207 S N -1.650 114.027 115.700 -0.039 0.000 2.714 207 S HA 0.168 4.638 4.470 0.000 0.000 0.297 207 S C 0.731 175.318 174.600 -0.021 0.000 0.993 207 S CA -0.412 57.781 58.200 -0.012 0.000 0.844 207 S CB 0.478 63.686 63.200 0.014 0.000 1.043 207 S HN 0.123 nan 8.310 nan 0.000 0.457 208 T N 1.733 116.276 114.554 -0.017 0.000 3.054 208 T HA 0.202 4.552 4.350 0.000 0.000 0.259 208 T C 0.585 175.276 174.700 -0.016 0.000 1.092 208 T CA 0.319 62.407 62.100 -0.019 0.000 1.121 208 T CB -0.059 68.799 68.868 -0.017 0.000 0.912 208 T HN 0.483 nan 8.240 nan 0.000 0.489 209 S N 3.063 118.756 115.700 -0.011 0.000 2.422 209 S HA 0.405 4.875 4.470 0.000 0.000 0.298 209 S C -2.527 172.065 174.600 -0.013 0.000 1.118 209 S CA -1.145 57.048 58.200 -0.012 0.000 1.083 209 S CB 0.914 64.109 63.200 -0.009 0.000 0.971 209 S HN 0.139 nan 8.310 nan 0.000 0.478 210 P HA 0.058 nan 4.420 nan 0.000 0.262 210 P C -0.650 176.632 177.300 -0.030 0.000 1.182 210 P CA -0.153 62.929 63.100 -0.030 0.000 0.761 210 P CB 0.140 31.814 31.700 -0.042 0.000 0.795 211 I N 3.921 124.473 120.570 -0.031 0.000 2.471 211 I HA 0.035 4.205 4.170 0.000 0.000 0.286 211 I C 0.283 176.369 176.117 -0.051 0.000 1.079 211 I CA 0.378 61.662 61.300 -0.027 0.000 1.398 211 I CB 0.342 38.333 38.000 -0.016 0.000 1.403 211 I HN 0.053 nan 8.210 nan 0.000 0.530 212 V N 7.138 127.026 119.914 -0.044 0.000 2.581 212 V HA 0.595 4.715 4.120 0.000 0.000 0.303 212 V C 0.148 176.213 176.094 -0.047 0.000 1.041 212 V CA -0.832 61.433 62.300 -0.059 0.000 0.907 212 V CB 1.810 33.604 31.823 -0.048 0.000 0.994 212 V HN 0.548 nan 8.190 nan 0.000 0.442 213 K N 2.363 122.726 120.400 -0.062 0.000 2.523 213 K HA 0.772 5.092 4.320 0.000 0.000 0.257 213 K C -0.852 175.742 176.600 -0.010 0.000 0.932 213 K CA -0.299 55.969 56.287 -0.031 0.000 0.812 213 K CB 2.517 34.995 32.500 -0.036 0.000 1.326 213 K HN 0.996 nan 8.250 nan 0.000 0.433 214 S N 0.833 116.563 115.700 0.050 0.000 2.703 214 S HA 0.805 5.275 4.470 0.000 0.000 0.273 214 S C -1.381 173.351 174.600 0.220 0.000 1.178 214 S CA -0.930 57.322 58.200 0.085 0.000 0.838 214 S CB 1.393 64.584 63.200 -0.015 0.000 1.178 214 S HN 0.573 nan 8.310 nan 0.000 0.494 215 F N -1.044 118.964 119.950 0.098 0.000 2.719 215 F HA 0.748 5.275 4.527 0.000 0.000 0.309 215 F C -2.073 173.809 175.800 0.136 0.000 1.138 215 F CA -0.949 57.110 58.000 0.099 0.000 0.943 215 F CB 0.947 40.009 39.000 0.104 0.000 1.304 215 F HN 0.584 nan 8.300 nan 0.000 0.445 216 N N 1.955 120.807 118.700 0.254 0.000 2.354 216 N HA 0.352 5.092 4.740 0.000 0.000 0.287 216 N C 0.265 175.957 175.510 0.304 0.000 1.016 216 N CA -0.755 52.372 53.050 0.128 0.000 0.871 216 N CB 2.586 41.111 38.487 0.063 0.000 1.299 216 N HN 0.724 nan 8.380 nan 0.000 0.482 217 R N 0.937 121.608 120.500 0.284 0.000 2.170 217 R HA -0.133 4.207 4.340 0.000 0.000 0.242 217 R C 1.267 177.663 176.300 0.160 0.000 1.145 217 R CA 1.147 57.418 56.100 0.284 0.000 0.984 217 R CB -0.104 30.282 30.300 0.145 0.000 0.869 217 R HN 0.597 nan 8.270 nan 0.000 0.455 218 N N 0.782 119.546 118.700 0.106 0.000 2.571 218 N HA -0.138 4.602 4.740 0.000 0.000 0.189 218 N C 0.291 175.846 175.510 0.075 0.000 1.154 218 N CA 0.844 53.935 53.050 0.068 0.000 0.907 218 N CB 0.193 38.703 38.487 0.039 0.000 0.977 218 N HN 0.412 nan 8.380 nan 0.000 0.449 219 E N -0.607 119.659 120.200 0.109 0.000 2.562 219 E HA 0.195 4.545 4.350 0.000 0.000 0.214 219 E C -0.077 176.577 176.600 0.091 0.000 0.979 219 E CA -0.399 56.057 56.400 0.094 0.000 1.002 219 E CB 0.630 30.390 29.700 0.101 0.000 1.048 219 E HN 0.223 nan 8.360 nan 0.000 0.488 220 C N 0.000 119.364 119.300 0.107 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.062 59.018 0.073 0.000 1.963 220 C CB 0.000 27.789 27.740 0.082 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568