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 2per_1_A DATA FIRST_RESID 11 DATA SEQUENCE DPEIELFVKA GSDGESIGNC PFCQRLFMIL WLKGVKFNVT TVDMXXXXXX DATA SEQUENCE XXXXXXXXNP PFLVYNKELK TDFIKIEEFL EQTLAPPRYP HLSPKYKESF DATA SEQUENCE DVGCNLFAKF SAYIKNTQKE ANKNFEKSLL KEFKRLDDYL NTPLLDEIDP DATA SEQUENCE DSAEEPPVSR RLFLDGDQLT LADCSLLPKL NIIKVAAKKY RDFDIPAEFS DATA SEQUENCE GVWRYLHNAY AREEFTHTCP EDKEIENTYA NVAKQK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.325 176.300 0.042 0.000 2.045 11 D CA 0.000 54.085 54.000 0.141 0.000 0.868 11 D CB 0.000 40.958 40.800 0.263 0.000 0.688 12 P HA 0.318 nan 4.420 nan 0.000 0.273 12 P C -0.651 176.526 177.300 -0.205 0.000 1.250 12 P CA -0.246 62.735 63.100 -0.199 0.000 0.793 12 P CB 0.303 31.695 31.700 -0.513 0.000 1.011 13 E N 0.777 120.830 120.200 -0.244 0.000 2.115 13 E HA 0.473 4.820 4.350 -0.004 0.000 0.282 13 E C -0.696 175.786 176.600 -0.196 0.000 0.987 13 E CA -0.683 55.623 56.400 -0.155 0.000 0.797 13 E CB -0.188 29.456 29.700 -0.094 0.000 1.086 13 E HN 0.404 nan 8.360 nan 0.000 0.397 14 I N 2.550 123.064 120.570 -0.093 0.000 2.498 14 I HA 0.450 4.618 4.170 -0.004 0.000 0.290 14 I C 0.125 176.264 176.117 0.037 0.000 1.032 14 I CA -0.801 60.486 61.300 -0.023 0.000 1.073 14 I CB 2.197 40.220 38.000 0.038 0.000 1.251 14 I HN 0.649 nan 8.210 nan 0.000 0.426 15 E N 5.721 125.940 120.200 0.033 0.000 2.191 15 E HA 0.443 4.791 4.350 -0.004 0.000 0.263 15 E C -1.660 174.906 176.600 -0.056 0.000 0.881 15 E CA -0.911 55.444 56.400 -0.074 0.000 0.757 15 E CB 2.080 31.670 29.700 -0.182 0.000 1.147 15 E HN 0.438 nan 8.360 nan 0.000 0.414 16 L N 5.431 126.585 121.223 -0.115 0.000 2.275 16 L HA 0.462 4.800 4.340 -0.004 0.000 0.288 16 L C -1.603 175.140 176.870 -0.212 0.000 1.046 16 L CA 0.005 54.815 54.840 -0.049 0.000 0.805 16 L CB 0.407 42.442 42.059 -0.040 0.000 1.193 16 L HN 0.448 nan 8.230 nan 0.000 0.426 17 F N 5.682 125.664 119.950 0.053 0.000 2.385 17 F HA 0.530 5.055 4.527 -0.004 0.000 0.360 17 F C 0.321 176.097 175.800 -0.040 0.000 1.122 17 F CA -0.643 57.392 58.000 0.058 0.000 1.090 17 F CB 1.422 40.559 39.000 0.229 0.000 1.150 17 F HN 0.427 nan 8.300 nan 0.000 0.472 18 V N 0.704 120.677 119.914 0.098 0.000 2.881 18 V HA 0.535 4.653 4.120 -0.004 0.000 0.316 18 V C -0.279 175.858 176.094 0.072 0.000 1.070 18 V CA -1.404 60.931 62.300 0.059 0.000 0.976 18 V CB 1.728 33.600 31.823 0.082 0.000 1.038 18 V HN 0.710 nan 8.190 nan 0.000 0.446 19 K N 2.063 122.493 120.400 0.049 0.000 2.412 19 K HA 0.555 4.873 4.320 -0.004 0.000 0.281 19 K C 0.160 176.807 176.600 0.078 0.000 1.027 19 K CA 0.278 56.600 56.287 0.059 0.000 0.989 19 K CB 0.737 33.260 32.500 0.038 0.000 0.935 19 K HN 1.163 nan 8.250 nan 0.000 0.475 20 A N 3.438 126.305 122.820 0.077 0.000 2.302 20 A HA 0.484 4.802 4.320 -0.004 0.000 0.285 20 A C 0.480 178.102 177.584 0.065 0.000 1.105 20 A CA -0.146 51.935 52.037 0.073 0.000 0.816 20 A CB 0.922 19.965 19.000 0.070 0.000 1.067 20 A HN 0.914 nan 8.150 nan 0.000 0.489 21 G N -0.223 108.615 108.800 0.064 0.000 2.525 21 G HA2 0.336 4.294 3.960 -0.004 0.000 0.276 21 G HA3 0.336 4.294 3.960 -0.004 0.000 0.276 21 G C 1.302 176.230 174.900 0.048 0.000 1.388 21 G CA 0.471 45.606 45.100 0.058 0.000 1.050 21 G HN 1.423 nan 8.290 nan 0.000 0.520 22 S N -0.658 115.069 115.700 0.045 0.000 2.423 22 S HA -0.144 4.323 4.470 -0.004 0.000 0.231 22 S C 1.568 176.189 174.600 0.034 0.000 1.014 22 S CA 1.693 59.916 58.200 0.038 0.000 0.965 22 S CB -0.212 63.010 63.200 0.037 0.000 0.785 22 S HN 0.654 nan 8.310 nan 0.000 0.495 23 D N 0.788 121.209 120.400 0.035 0.000 2.363 23 D HA 0.186 4.823 4.640 -0.004 0.000 0.226 23 D C 1.447 177.767 176.300 0.033 0.000 1.020 23 D CA 0.669 54.687 54.000 0.031 0.000 0.892 23 D CB -0.858 39.959 40.800 0.029 0.000 0.900 23 D HN 0.616 nan 8.370 nan 0.000 0.531 24 G N 0.147 108.970 108.800 0.038 0.000 2.184 24 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.264 24 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.264 24 G C 0.823 175.750 174.900 0.045 0.000 0.975 24 G CA 0.630 45.756 45.100 0.042 0.000 0.642 24 G HN 0.490 nan 8.290 nan 0.000 0.536 25 E N -0.650 119.576 120.200 0.043 0.000 2.571 25 E HA 0.202 4.549 4.350 -0.004 0.000 0.204 25 E C 1.559 178.187 176.600 0.047 0.000 0.851 25 E CA 0.383 56.807 56.400 0.041 0.000 1.358 25 E CB 0.314 30.033 29.700 0.031 0.000 1.327 25 E HN 0.586 nan 8.360 nan 0.000 0.665 26 S N 0.898 116.628 115.700 0.049 0.000 2.596 26 S HA 0.173 4.640 4.470 -0.004 0.000 0.260 26 S C 0.521 175.167 174.600 0.077 0.000 1.336 26 S CA -0.536 57.699 58.200 0.058 0.000 0.993 26 S CB 0.369 63.600 63.200 0.051 0.000 0.923 26 S HN 0.121 nan 8.310 nan 0.000 0.567 27 I N 2.174 122.803 120.570 0.099 0.000 2.587 27 I HA 0.238 4.406 4.170 -0.004 0.000 0.284 27 I C 1.333 177.514 176.117 0.105 0.000 1.134 27 I CA 0.110 61.487 61.300 0.128 0.000 1.410 27 I CB -0.449 37.655 38.000 0.174 0.000 1.392 27 I HN 0.844 nan 8.210 nan 0.000 0.545 28 G N 4.395 113.256 108.800 0.101 0.000 2.557 28 G HA2 0.107 4.065 3.960 -0.004 0.000 0.292 28 G HA3 0.107 4.065 3.960 -0.004 0.000 0.292 28 G C -0.239 174.720 174.900 0.098 0.000 1.237 28 G CA -0.594 44.559 45.100 0.087 0.000 0.978 28 G HN 0.642 nan 8.290 nan 0.000 0.498 29 N N -1.295 117.460 118.700 0.092 0.000 2.405 29 N HA 0.231 4.969 4.740 -0.004 0.000 0.260 29 N C -0.995 174.567 175.510 0.087 0.000 1.152 29 N CA -0.282 52.832 53.050 0.107 0.000 0.948 29 N CB 0.547 39.108 38.487 0.124 0.000 1.111 29 N HN 0.467 nan 8.380 nan 0.000 0.485 30 C N 8.442 127.800 119.300 0.096 0.000 3.220 30 C HA 0.413 4.871 4.460 -0.004 0.000 0.352 30 C C -1.642 173.406 174.990 0.097 0.000 1.031 30 C CA -1.215 57.846 59.018 0.072 0.000 1.338 30 C CB 0.730 28.513 27.740 0.070 0.000 1.763 30 C HN 0.694 nan 8.230 nan 0.000 0.548 31 P HA -0.071 nan 4.420 nan 0.000 0.218 31 P C 1.392 178.802 177.300 0.183 0.000 1.149 31 P CA 1.311 64.464 63.100 0.089 0.000 0.817 31 P CB -0.002 31.678 31.700 -0.032 0.000 0.785 32 F N 0.282 120.144 119.950 -0.146 0.000 2.234 32 F HA -0.107 4.419 4.527 -0.003 0.000 0.299 32 F C 2.586 178.429 175.800 0.072 0.000 1.087 32 F CA -0.049 57.831 58.000 -0.199 0.000 1.340 32 F CB -1.563 37.215 39.000 -0.370 0.000 1.031 32 F HN 0.027 nan 8.300 nan 0.000 0.500 33 C N -0.765 118.690 119.300 0.258 0.000 2.432 33 C HA -0.213 4.245 4.460 -0.004 0.000 0.277 33 C C 2.825 177.993 174.990 0.296 0.000 1.249 33 C CA 1.077 60.239 59.018 0.239 0.000 1.725 33 C CB -1.293 26.548 27.740 0.168 0.000 2.028 33 C HN 0.503 nan 8.230 nan 0.000 0.477 34 Q N 0.896 120.856 119.800 0.266 0.000 2.135 34 Q HA -0.258 4.080 4.340 -0.004 0.000 0.204 34 Q C 2.473 178.619 176.000 0.243 0.000 0.981 34 Q CA 1.649 57.618 55.803 0.276 0.000 0.856 34 Q CB -0.272 28.581 28.738 0.192 0.000 0.902 34 Q HN 0.652 nan 8.270 nan 0.000 0.425 35 R N -0.068 120.537 120.500 0.174 0.000 2.083 35 R HA -0.135 4.203 4.340 -0.004 0.000 0.237 35 R C 2.267 178.693 176.300 0.211 0.000 1.137 35 R CA 1.400 57.570 56.100 0.116 0.000 0.951 35 R CB -0.243 30.020 30.300 -0.063 0.000 0.851 35 R HN 0.357 nan 8.270 nan 0.000 0.434 36 L N -0.091 121.313 121.223 0.302 0.000 2.109 36 L HA -0.145 4.192 4.340 -0.004 0.000 0.207 36 L C 2.323 179.311 176.870 0.196 0.000 1.086 36 L CA 1.174 56.130 54.840 0.194 0.000 0.760 36 L CB -0.438 41.712 42.059 0.152 0.000 0.910 36 L HN 0.325 nan 8.230 nan 0.000 0.437 37 F N 0.460 120.485 119.950 0.125 0.000 2.102 37 F HA -0.328 4.196 4.527 -0.004 0.000 0.298 37 F C 2.637 178.583 175.800 0.243 0.000 1.105 37 F CA 1.195 59.321 58.000 0.210 0.000 1.239 37 F CB 0.112 39.281 39.000 0.281 0.000 0.991 37 F HN 0.015 nan 8.300 nan 0.000 0.474 38 M N 0.232 120.051 119.600 0.364 0.000 2.080 38 M HA -0.263 4.214 4.480 -0.004 0.000 0.260 38 M C 2.111 178.498 176.300 0.145 0.000 1.068 38 M CA 1.789 57.195 55.300 0.176 0.000 1.109 38 M CB -0.584 32.035 32.600 0.031 0.000 1.342 38 M HN 0.204 nan 8.290 nan 0.000 0.405 39 I N 0.334 120.959 120.570 0.092 0.000 2.151 39 I HA -0.339 3.829 4.170 -0.004 0.000 0.243 39 I C 2.287 178.395 176.117 -0.014 0.000 1.080 39 I CA 1.493 62.804 61.300 0.017 0.000 1.339 39 I CB -0.406 37.583 38.000 -0.018 0.000 1.039 39 I HN 0.282 nan 8.210 nan 0.000 0.409 40 L N -0.843 120.308 121.223 -0.121 0.000 2.056 40 L HA -0.233 4.104 4.340 -0.004 0.000 0.207 40 L C 2.484 179.292 176.870 -0.103 0.000 1.078 40 L CA 1.131 55.706 54.840 -0.443 0.000 0.749 40 L CB -0.685 40.578 42.059 -1.326 0.000 0.901 40 L HN 0.487 nan 8.230 nan 0.000 0.433 41 W N 0.974 122.313 121.300 0.065 0.000 2.358 41 W HA -0.182 4.476 4.660 -0.004 0.000 0.303 41 W C 2.183 178.802 176.519 0.166 0.000 1.208 41 W CA 1.456 59.011 57.345 0.351 0.000 1.274 41 W CB -0.434 29.241 29.460 0.359 0.000 1.138 41 W HN 0.096 nan 8.180 nan 0.000 0.515 42 L N 0.658 122.080 121.223 0.331 0.000 2.156 42 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 42 L C 2.548 179.506 176.870 0.148 0.000 1.095 42 L CA 0.922 55.856 54.840 0.157 0.000 0.770 42 L CB -0.855 41.212 42.059 0.012 0.000 0.914 42 L HN -0.303 nan 8.230 nan 0.000 0.439 43 K N 0.565 121.042 120.400 0.127 0.000 2.218 43 K HA -0.129 4.189 4.320 -0.004 0.000 0.205 43 K C 1.522 178.284 176.600 0.271 0.000 1.046 43 K CA 1.058 57.429 56.287 0.139 0.000 0.933 43 K CB -0.781 31.724 32.500 0.007 0.000 0.728 43 K HN 0.459 nan 8.250 nan 0.000 0.454 44 G N 0.719 109.690 108.800 0.285 0.000 2.153 44 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.252 44 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.252 44 G C 0.161 175.248 174.900 0.311 0.000 0.994 44 G CA 0.484 45.759 45.100 0.292 0.000 0.698 44 G HN 0.273 nan 8.290 nan 0.000 0.521 45 V N 0.202 120.310 119.914 0.323 0.000 2.686 45 V HA 0.733 4.851 4.120 -0.004 0.000 0.295 45 V C 1.060 177.365 176.094 0.353 0.000 1.057 45 V CA 0.474 62.962 62.300 0.313 0.000 1.012 45 V CB 0.917 32.827 31.823 0.145 0.000 1.006 45 V HN 1.075 nan 8.190 nan 0.000 0.477 46 K N 6.025 126.572 120.400 0.246 0.000 2.382 46 K HA 0.543 4.861 4.320 -0.004 0.000 0.275 46 K C -0.722 176.058 176.600 0.301 0.000 1.009 46 K CA 0.620 57.009 56.287 0.171 0.000 0.970 46 K CB 0.019 32.556 32.500 0.062 0.000 0.934 46 K HN 1.260 nan 8.250 nan 0.000 0.479 47 F N -1.863 118.041 119.950 -0.077 0.000 2.744 47 F HA 0.509 5.034 4.527 -0.004 0.000 0.311 47 F C -0.910 174.800 175.800 -0.151 0.000 1.144 47 F CA -1.467 56.471 58.000 -0.104 0.000 0.938 47 F CB 1.089 40.039 39.000 -0.082 0.000 1.292 47 F HN 0.462 nan 8.300 nan 0.000 0.444 48 N N 0.225 118.827 118.700 -0.162 0.000 2.384 48 N HA 0.736 5.474 4.740 -0.004 0.000 0.301 48 N C -1.749 173.595 175.510 -0.276 0.000 1.133 48 N CA -0.821 52.053 53.050 -0.293 0.000 0.853 48 N CB 2.416 40.775 38.487 -0.214 0.000 1.241 48 N HN 0.557 nan 8.380 nan 0.000 0.502 49 V N 1.329 121.027 119.914 -0.360 0.000 2.409 49 V HA 0.450 4.568 4.120 -0.004 0.000 0.291 49 V C -0.354 175.554 176.094 -0.309 0.000 1.020 49 V CA -0.440 61.639 62.300 -0.370 0.000 0.848 49 V CB 1.544 33.039 31.823 -0.547 0.000 0.990 49 V HN 0.660 nan 8.190 nan 0.000 0.430 50 T N 3.293 117.625 114.554 -0.370 0.000 2.797 50 T HA 0.509 4.857 4.350 -0.004 0.000 0.279 50 T C 0.140 174.788 174.700 -0.086 0.000 0.991 50 T CA -0.425 61.516 62.100 -0.265 0.000 0.979 50 T CB 1.454 70.056 68.868 -0.443 0.000 0.943 50 T HN 0.864 nan 8.240 nan 0.000 0.444 51 T N -0.158 114.399 114.554 0.005 0.000 2.875 51 T HA 0.646 4.994 4.350 -0.004 0.000 0.284 51 T C -0.082 174.696 174.700 0.129 0.000 0.995 51 T CA -0.818 61.326 62.100 0.073 0.000 1.060 51 T CB 1.360 70.265 68.868 0.062 0.000 0.967 51 T HN 0.484 nan 8.240 nan 0.000 0.476 52 V N 1.858 121.863 119.914 0.152 0.000 2.444 52 V HA 0.442 4.560 4.120 -0.004 0.000 0.294 52 V C -0.530 175.634 176.094 0.116 0.000 1.022 52 V CA -0.740 61.659 62.300 0.165 0.000 0.850 52 V CB 1.449 33.423 31.823 0.253 0.000 0.992 52 V HN 0.999 nan 8.190 nan 0.000 0.426 53 D N 7.841 128.297 120.400 0.094 0.000 2.994 53 D HA 0.165 4.803 4.640 -0.004 0.000 0.240 53 D C 0.724 177.064 176.300 0.067 0.000 1.195 53 D CA -0.373 53.669 54.000 0.070 0.000 0.957 53 D CB 0.121 40.956 40.800 0.057 0.000 1.105 53 D HN 0.755 nan 8.370 nan 0.000 0.477 70 P HA 0.396 nan 4.420 nan 0.000 0.271 70 P C -2.533 174.555 177.300 -0.353 0.000 1.233 70 P CA -0.748 61.780 63.100 -0.952 0.000 0.789 70 P CB 0.107 31.499 31.700 -0.513 0.000 0.951 71 P HA 0.319 nan 4.420 nan 0.000 0.281 71 P C -1.215 175.837 177.300 -0.412 0.000 1.249 71 P CA -0.087 62.840 63.100 -0.289 0.000 0.810 71 P CB 0.716 32.453 31.700 0.061 0.000 1.008 72 F N 0.599 120.662 119.950 0.189 0.000 2.579 72 F HA 0.623 5.147 4.527 -0.004 0.000 0.324 72 F C 0.001 175.936 175.800 0.224 0.000 1.058 72 F CA -1.271 56.805 58.000 0.128 0.000 0.944 72 F CB 1.678 40.679 39.000 0.003 0.000 1.245 72 F HN 0.058 nan 8.300 nan 0.000 0.477 73 L N 1.682 123.109 121.223 0.339 0.000 2.410 73 L HA 0.718 5.055 4.340 -0.004 0.000 0.270 73 L C -1.397 175.623 176.870 0.250 0.000 0.983 73 L CA -0.583 54.420 54.840 0.272 0.000 0.822 73 L CB 2.047 44.172 42.059 0.110 0.000 1.285 73 L HN 0.419 nan 8.230 nan 0.000 0.409 74 V N 5.151 125.257 119.914 0.320 0.000 2.347 74 V HA 0.341 4.459 4.120 -0.004 0.000 0.280 74 V C -1.183 175.022 176.094 0.185 0.000 1.021 74 V CA -0.434 62.003 62.300 0.227 0.000 0.847 74 V CB 1.111 33.098 31.823 0.273 0.000 0.990 74 V HN 0.656 nan 8.190 nan 0.000 0.444 75 Y N 5.223 125.532 120.300 0.014 0.000 2.332 75 Y HA 0.397 4.945 4.550 -0.004 0.000 0.326 75 Y C 0.693 176.608 175.900 0.024 0.000 0.978 75 Y CA -0.768 57.343 58.100 0.018 0.000 1.205 75 Y CB 0.935 39.377 38.460 -0.030 0.000 1.131 75 Y HN 0.779 nan 8.280 nan 0.000 0.462 76 N N 4.751 123.368 118.700 -0.139 0.000 2.686 76 N HA -0.333 4.405 4.740 -0.004 0.000 0.261 76 N C 0.739 176.268 175.510 0.031 0.000 1.001 76 N CA 1.636 54.660 53.050 -0.044 0.000 0.764 76 N CB -1.036 37.452 38.487 0.002 0.000 0.898 76 N HN 1.065 nan 8.380 nan 0.000 0.544 77 K N -1.878 118.537 120.400 0.026 0.000 3.584 77 K HA -0.306 4.012 4.320 -0.004 0.000 0.300 77 K C 0.214 176.832 176.600 0.030 0.000 1.285 77 K CA 2.043 58.347 56.287 0.030 0.000 1.008 77 K CB -1.875 30.637 32.500 0.019 0.000 1.271 77 K HN 0.741 nan 8.250 nan 0.000 0.447 78 E N 0.249 120.475 120.200 0.042 0.000 2.174 78 E HA 0.527 4.875 4.350 -0.004 0.000 0.282 78 E C -0.520 176.080 176.600 0.000 0.000 0.992 78 E CA -0.717 55.689 56.400 0.010 0.000 0.803 78 E CB 0.781 30.476 29.700 -0.009 0.000 1.090 78 E HN 0.439 nan 8.360 nan 0.000 0.396 79 L N 4.672 125.876 121.223 -0.031 0.000 2.319 79 L HA 0.253 4.591 4.340 -0.004 0.000 0.280 79 L C -0.580 176.250 176.870 -0.067 0.000 1.099 79 L CA 0.252 55.065 54.840 -0.045 0.000 0.828 79 L CB 0.413 42.412 42.059 -0.099 0.000 1.150 79 L HN 0.546 nan 8.230 nan 0.000 0.442 80 K N 2.789 123.163 120.400 -0.045 0.000 2.259 80 K HA 0.435 4.753 4.320 -0.004 0.000 0.249 80 K C -0.107 176.512 176.600 0.032 0.000 0.942 80 K CA -0.638 55.606 56.287 -0.073 0.000 0.816 80 K CB 2.471 34.860 32.500 -0.184 0.000 1.155 80 K HN 0.444 nan 8.250 nan 0.000 0.428 81 T N -0.287 114.291 114.554 0.040 0.000 3.098 81 T HA 0.001 4.349 4.350 -0.004 0.000 0.256 81 T C -0.881 173.908 174.700 0.149 0.000 0.921 81 T CA 0.008 62.199 62.100 0.151 0.000 0.916 81 T CB 0.228 69.146 68.868 0.083 0.000 1.246 81 T HN 0.696 nan 8.240 nan 0.000 0.511 82 D N 0.824 121.269 120.400 0.076 0.000 2.325 82 D HA 0.231 4.869 4.640 -0.004 0.000 0.251 82 D C 0.797 177.161 176.300 0.107 0.000 1.196 82 D CA -0.348 53.714 54.000 0.102 0.000 0.866 82 D CB 0.418 41.253 40.800 0.057 0.000 1.101 82 D HN 0.030 nan 8.370 nan 0.000 0.476 83 F N 3.991 123.998 119.950 0.094 0.000 2.126 83 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 83 F C 1.433 177.239 175.800 0.011 0.000 1.096 83 F CA 1.421 59.469 58.000 0.080 0.000 1.255 83 F CB -0.076 39.042 39.000 0.198 0.000 0.997 83 F HN 0.483 nan 8.300 nan 0.000 0.479 84 I N 1.188 121.908 120.570 0.251 0.000 2.202 84 I HA -0.202 3.966 4.170 -0.004 0.000 0.242 84 I C 2.735 178.851 176.117 -0.002 0.000 1.091 84 I CA 2.089 63.475 61.300 0.143 0.000 1.368 84 I CB -1.610 36.468 38.000 0.129 0.000 1.058 84 I HN 0.125 nan 8.210 nan 0.000 0.410 85 K N 0.966 121.364 120.400 -0.004 0.000 2.044 85 K HA -0.169 4.148 4.320 -0.004 0.000 0.210 85 K C 1.981 178.540 176.600 -0.069 0.000 1.049 85 K CA 2.308 58.578 56.287 -0.028 0.000 0.927 85 K CB -1.639 nan 32.500 nan 0.000 0.713 85 K HN 0.419 nan 8.250 nan 0.000 0.443 86 I N 0.519 120.987 120.570 -0.171 0.000 2.142 86 I HA -0.263 3.905 4.170 -0.004 0.000 0.240 86 I C 2.902 178.874 176.117 -0.242 0.000 1.078 86 I CA 1.925 63.081 61.300 -0.240 0.000 1.343 86 I CB -0.236 37.549 38.000 -0.359 0.000 1.046 86 I HN 0.611 nan 8.210 nan 0.000 0.405 87 E N 1.066 121.015 120.200 -0.418 0.000 2.058 87 E HA -0.255 4.092 4.350 -0.004 0.000 0.194 87 E C 2.186 178.718 176.600 -0.114 0.000 0.997 87 E CA 1.991 58.219 56.400 -0.286 0.000 0.801 87 E CB 0.086 29.660 29.700 -0.210 0.000 0.746 87 E HN 0.369 nan 8.360 nan 0.000 0.450 88 E N -0.133 120.026 120.200 -0.069 0.000 2.058 88 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 88 E C 1.612 178.187 176.600 -0.043 0.000 0.997 88 E CA 1.268 57.647 56.400 -0.035 0.000 0.801 88 E CB -0.787 28.906 29.700 -0.013 0.000 0.746 88 E HN 0.526 nan 8.360 nan 0.000 0.450 89 F N 0.965 120.810 119.950 -0.176 0.000 2.065 89 F HA -0.189 4.336 4.527 -0.004 0.000 0.298 89 F C 2.118 177.769 175.800 -0.248 0.000 1.112 89 F CA 1.842 59.710 58.000 -0.220 0.000 1.212 89 F CB -0.352 38.482 39.000 -0.276 0.000 0.975 89 F HN 0.055 nan 8.300 nan 0.000 0.476 90 L N -0.154 120.986 121.223 -0.137 0.000 2.017 90 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 90 L C 2.453 179.186 176.870 -0.228 0.000 1.073 90 L CA 1.769 56.478 54.840 -0.218 0.000 0.745 90 L CB -0.914 41.073 42.059 -0.121 0.000 0.894 90 L HN 0.161 nan 8.230 nan 0.000 0.432 91 E N 0.081 120.192 120.200 -0.149 0.000 2.085 91 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 91 E C 2.255 178.785 176.600 -0.116 0.000 0.994 91 E CA 1.684 58.027 56.400 -0.094 0.000 0.801 91 E CB -0.002 29.677 29.700 -0.036 0.000 0.743 91 E HN 0.298 nan 8.360 nan 0.000 0.453 92 Q N -1.327 118.367 119.800 -0.177 0.000 2.096 92 Q HA -0.057 4.281 4.340 -0.004 0.000 0.197 92 Q C 2.531 178.385 176.000 -0.243 0.000 0.964 92 Q CA 1.678 57.371 55.803 -0.183 0.000 0.838 92 Q CB -1.019 27.611 28.738 -0.179 0.000 0.906 92 Q HN 0.693 nan 8.270 nan 0.000 0.444 93 T N -0.930 113.366 114.554 -0.431 0.000 3.054 93 T HA 0.143 4.491 4.350 -0.004 0.000 0.259 93 T C 0.716 175.252 174.700 -0.274 0.000 1.092 93 T CA 0.145 61.992 62.100 -0.422 0.000 1.121 93 T CB -0.101 68.318 68.868 -0.749 0.000 0.912 93 T HN 0.289 nan 8.240 nan 0.000 0.489 94 L N 2.497 123.532 121.223 -0.313 0.000 2.407 94 L HA 0.682 5.020 4.340 -0.004 0.000 0.261 94 L C 0.281 177.119 176.870 -0.053 0.000 1.108 94 L CA -0.886 53.710 54.840 -0.407 0.000 0.995 94 L CB 0.267 41.913 42.059 -0.690 0.000 1.349 94 L HN 0.231 nan 8.230 nan 0.000 0.423 95 A N 3.388 126.293 122.820 0.141 0.000 2.313 95 A HA 0.948 5.265 4.320 -0.004 0.000 0.323 95 A C -2.623 175.079 177.584 0.198 0.000 1.133 95 A CA -1.792 50.329 52.037 0.139 0.000 0.847 95 A CB 1.074 20.102 19.000 0.047 0.000 1.308 95 A HN 0.238 nan 8.150 nan 0.000 0.475 96 P HA 0.226 nan 4.420 nan 0.000 0.272 96 P C -1.724 175.600 177.300 0.039 0.000 1.223 96 P CA -0.776 62.376 63.100 0.087 0.000 0.784 96 P CB 0.213 31.945 31.700 0.053 0.000 0.923 97 P HA 0.092 nan 4.420 nan 0.000 0.240 97 P C 1.374 178.644 177.300 -0.050 0.000 1.190 97 P CA 0.637 63.735 63.100 -0.002 0.000 0.781 97 P CB 0.413 32.103 31.700 -0.017 0.000 0.931 98 R N -0.867 119.561 120.500 -0.119 0.000 2.120 98 R HA -0.062 4.275 4.340 -0.004 0.000 0.234 98 R C 0.008 175.981 176.300 -0.546 0.000 1.123 98 R CA 1.113 56.982 56.100 -0.386 0.000 0.975 98 R CB -0.054 29.900 30.300 -0.577 0.000 0.866 98 R HN 0.181 nan 8.270 nan 0.000 0.446 99 Y N -0.338 119.989 120.300 0.044 0.000 2.477 99 Y HA 0.408 4.956 4.550 -0.004 0.000 0.347 99 Y C -2.226 173.715 175.900 0.068 0.000 0.981 99 Y CA -3.563 54.567 58.100 0.051 0.000 1.033 99 Y CB 1.640 40.125 38.460 0.041 0.000 1.245 99 Y HN -0.003 nan 8.280 nan 0.000 0.455 100 P HA 0.033 nan 4.420 nan 0.000 0.271 100 P C -0.683 176.702 177.300 0.141 0.000 1.216 100 P CA 0.068 63.257 63.100 0.149 0.000 0.776 100 P CB 0.388 32.107 31.700 0.032 0.000 0.881 101 H N 2.650 121.745 119.070 0.041 0.000 2.848 101 H HA 0.133 4.686 4.556 -0.004 0.000 0.341 101 H C 0.250 175.580 175.328 0.003 0.000 1.060 101 H CA -0.162 55.895 56.048 0.015 0.000 1.444 101 H CB 0.510 30.272 29.762 -0.000 0.000 1.446 101 H HN 0.381 nan 8.280 nan 0.000 0.583 102 L N 1.615 122.820 121.223 -0.030 0.000 2.781 102 L HA 0.118 4.455 4.340 -0.004 0.000 0.245 102 L C 0.672 177.513 176.870 -0.049 0.000 1.118 102 L CA -0.196 54.590 54.840 -0.089 0.000 0.918 102 L CB 0.323 42.350 42.059 -0.054 0.000 1.246 102 L HN 0.400 nan 8.230 nan 0.000 0.526 103 S N 2.298 118.010 115.700 0.021 0.000 2.552 103 S HA 0.101 4.569 4.470 -0.004 0.000 0.289 103 S C -2.024 172.534 174.600 -0.070 0.000 1.304 103 S CA -0.695 57.522 58.200 0.029 0.000 1.063 103 S CB 0.305 63.557 63.200 0.086 0.000 0.848 103 S HN 0.072 nan 8.310 nan 0.000 0.499 104 P HA 0.200 nan 4.420 nan 0.000 0.274 104 P C 0.363 177.542 177.300 -0.202 0.000 1.237 104 P CA -0.522 62.423 63.100 -0.259 0.000 0.793 104 P CB 0.819 32.226 31.700 -0.489 0.000 0.977 105 K N 1.003 121.244 120.400 -0.264 0.000 2.057 105 K HA -0.092 4.225 4.320 -0.004 0.000 0.206 105 K C -0.001 176.270 176.600 -0.549 0.000 1.050 105 K CA 1.326 57.331 56.287 -0.470 0.000 0.935 105 K CB -0.172 31.895 32.500 -0.722 0.000 0.715 105 K HN 0.430 nan 8.250 nan 0.000 0.439 106 Y N 0.775 121.058 120.300 -0.028 0.000 2.328 106 Y HA 0.211 4.758 4.550 -0.004 0.000 0.337 106 Y C 0.735 176.617 175.900 -0.029 0.000 0.966 106 Y CA -0.963 57.139 58.100 0.003 0.000 1.136 106 Y CB 1.679 40.175 38.460 0.060 0.000 1.170 106 Y HN -0.132 nan 8.280 nan 0.000 0.470 107 K N 1.562 122.054 120.400 0.154 0.000 2.160 107 K HA -0.224 4.094 4.320 -0.004 0.000 0.206 107 K C 1.496 178.160 176.600 0.106 0.000 1.047 107 K CA 1.700 58.077 56.287 0.149 0.000 0.930 107 K CB 0.195 32.785 32.500 0.150 0.000 0.720 107 K HN 0.731 nan 8.250 nan 0.000 0.450 108 E N 0.084 120.319 120.200 0.057 0.000 2.338 108 E HA -0.083 4.265 4.350 -0.004 0.000 0.197 108 E C 1.674 178.062 176.600 -0.353 0.000 1.007 108 E CA 0.496 56.822 56.400 -0.122 0.000 0.849 108 E CB 0.153 29.770 29.700 -0.139 0.000 0.774 108 E HN 0.290 nan 8.360 nan 0.000 0.506 109 S N 0.323 115.933 115.700 -0.151 0.000 2.400 109 S HA -0.133 4.335 4.470 -0.004 0.000 0.232 109 S C 1.484 175.965 174.600 -0.199 0.000 1.025 109 S CA 0.899 58.996 58.200 -0.172 0.000 0.993 109 S CB -0.178 62.989 63.200 -0.055 0.000 0.808 109 S HN 0.221 nan 8.310 nan 0.000 0.478 110 F N 1.961 121.851 119.950 -0.100 0.000 2.118 110 F HA 0.018 4.543 4.527 -0.004 0.000 0.293 110 F C 2.198 177.919 175.800 -0.131 0.000 1.102 110 F CA 0.618 58.563 58.000 -0.092 0.000 1.247 110 F CB -0.879 38.089 39.000 -0.054 0.000 1.017 110 F HN 0.096 nan 8.300 nan 0.000 0.475 111 D N 0.234 120.676 120.400 0.069 0.000 2.178 111 D HA -0.125 4.513 4.640 -0.004 0.000 0.201 111 D C 2.430 178.659 176.300 -0.118 0.000 0.980 111 D CA 1.496 55.479 54.000 -0.027 0.000 0.842 111 D CB -0.732 40.046 40.800 -0.037 0.000 0.948 111 D HN 0.230 nan 8.370 nan 0.000 0.472 112 V N -0.565 119.200 119.914 -0.249 0.000 2.392 112 V HA -0.111 4.007 4.120 -0.004 0.000 0.249 112 V C 2.205 178.199 176.094 -0.167 0.000 1.059 112 V CA 2.007 64.138 62.300 -0.281 0.000 1.051 112 V CB -1.435 30.114 31.823 -0.458 0.000 0.658 112 V HN 0.190 nan 8.190 nan 0.000 0.455 113 G N -2.166 106.561 108.800 -0.122 0.000 3.088 113 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.212 113 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.212 113 G C 1.294 176.161 174.900 -0.055 0.000 1.173 113 G CA 0.584 45.630 45.100 -0.091 0.000 0.779 113 G HN 0.517 nan 8.290 nan 0.000 0.540 114 C N 0.228 119.500 119.300 -0.048 0.000 2.403 114 C HA -0.108 4.350 4.460 -0.004 0.000 0.279 114 C C 2.306 177.294 174.990 -0.003 0.000 1.269 114 C CA 1.270 60.276 59.018 -0.021 0.000 1.774 114 C CB -0.676 27.048 27.740 -0.027 0.000 1.993 114 C HN 0.609 nan 8.230 nan 0.000 0.496 115 N N -0.629 118.058 118.700 -0.022 0.000 2.184 115 N HA 0.134 4.872 4.740 -0.004 0.000 0.206 115 N C 1.072 176.577 175.510 -0.008 0.000 1.151 115 N CA -0.249 52.798 53.050 -0.005 0.000 0.878 115 N CB 0.155 38.630 38.487 -0.020 0.000 1.014 115 N HN 0.322 nan 8.380 nan 0.000 0.512 116 L N -0.145 121.057 121.223 -0.036 0.000 2.044 116 L HA 0.112 4.450 4.340 -0.004 0.000 0.205 116 L C 1.657 178.537 176.870 0.017 0.000 1.075 116 L CA 1.558 56.332 54.840 -0.109 0.000 0.747 116 L CB -0.383 41.537 42.059 -0.232 0.000 0.903 116 L HN 0.088 nan 8.230 nan 0.000 0.435 117 F N 0.232 120.169 119.950 -0.021 0.000 2.171 117 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 117 F C 2.336 178.232 175.800 0.160 0.000 1.090 117 F CA 1.319 59.380 58.000 0.102 0.000 1.293 117 F CB -0.493 38.557 39.000 0.083 0.000 1.013 117 F HN 0.188 nan 8.300 nan 0.000 0.486 118 A N 0.032 122.960 122.820 0.179 0.000 1.902 118 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 118 A C 2.238 179.826 177.584 0.007 0.000 1.181 118 A CA 1.574 53.657 52.037 0.077 0.000 0.623 118 A CB -0.492 18.554 19.000 0.076 0.000 0.818 118 A HN 0.197 nan 8.150 nan 0.000 0.443 119 K N -0.729 119.680 120.400 0.015 0.000 2.057 119 K HA -0.086 4.232 4.320 -0.004 0.000 0.206 119 K C 1.667 178.273 176.600 0.010 0.000 1.050 119 K CA 1.354 57.651 56.287 0.018 0.000 0.935 119 K CB -0.998 31.497 32.500 -0.008 0.000 0.715 119 K HN 0.583 nan 8.250 nan 0.000 0.439 120 F N 2.128 121.979 119.950 -0.165 0.000 2.095 120 F HA -0.215 4.313 4.527 0.002 0.000 0.298 120 F C 2.068 177.716 175.800 -0.253 0.000 1.104 120 F CA 1.596 59.474 58.000 -0.203 0.000 1.232 120 F CB -0.506 38.284 39.000 -0.350 0.000 0.987 120 F HN -0.078 nan 8.300 nan 0.000 0.475 121 S N 0.606 115.908 115.700 -0.664 0.000 2.370 121 S HA -0.206 4.262 4.470 -0.004 0.000 0.226 121 S C 2.304 176.633 174.600 -0.451 0.000 1.033 121 S CA 1.244 59.056 58.200 -0.648 0.000 1.011 121 S CB -0.931 62.100 63.200 -0.282 0.000 0.852 121 S HN 0.605 nan 8.310 nan 0.000 0.457 122 A N 0.271 122.937 122.820 -0.257 0.000 1.929 122 A HA -0.066 4.251 4.320 -0.004 0.000 0.216 122 A C 1.959 179.277 177.584 -0.444 0.000 1.176 122 A CA 1.341 53.251 52.037 -0.212 0.000 0.628 122 A CB -0.853 18.197 19.000 0.082 0.000 0.816 122 A HN 0.557 nan 8.150 nan 0.000 0.444 123 Y N -0.098 119.940 120.300 -0.436 0.000 2.145 123 Y HA -0.147 4.404 4.550 0.001 0.000 0.286 123 Y C 1.892 177.469 175.900 -0.540 0.000 1.145 123 Y CA 1.549 59.385 58.100 -0.441 0.000 1.148 123 Y CB -0.398 37.926 38.460 -0.226 0.000 0.981 123 Y HN 0.246 nan 8.280 nan 0.000 0.507 124 I N 0.172 120.304 120.570 -0.730 0.000 2.928 124 I HA -0.114 4.054 4.170 -0.004 0.000 0.266 124 I C 1.897 177.686 176.117 -0.546 0.000 1.234 124 I CA 1.221 62.047 61.300 -0.791 0.000 1.483 124 I CB -0.334 36.982 38.000 -1.140 0.000 1.097 124 I HN 0.078 nan 8.210 nan 0.000 0.455 125 K N -0.110 119.996 120.400 -0.490 0.000 2.323 125 K HA 0.026 4.344 4.320 -0.004 0.000 0.197 125 K C 0.671 177.050 176.600 -0.368 0.000 1.043 125 K CA -0.094 55.983 56.287 -0.352 0.000 0.997 125 K CB -0.109 32.222 32.500 -0.282 0.000 0.807 125 K HN 0.199 nan 8.250 nan 0.000 0.497 126 N N 1.403 119.781 118.700 -0.537 0.000 2.411 126 N HA -0.079 4.659 4.740 -0.004 0.000 0.265 126 N C 0.396 175.732 175.510 -0.291 0.000 1.266 126 N CA 0.528 53.261 53.050 -0.529 0.000 0.889 126 N CB 0.842 38.775 38.487 -0.922 0.000 1.069 126 N HN 0.056 nan 8.380 nan 0.000 0.476 127 T N -0.196 114.252 114.554 -0.176 0.000 3.069 127 T HA 0.140 4.487 4.350 -0.004 0.000 0.252 127 T C 0.114 174.785 174.700 -0.049 0.000 1.053 127 T CA -0.126 61.910 62.100 -0.107 0.000 0.964 127 T CB 0.106 68.923 68.868 -0.086 0.000 1.005 127 T HN 0.338 nan 8.240 nan 0.000 0.532 128 Q N 1.899 121.687 119.800 -0.020 0.000 2.421 128 Q HA 0.251 4.589 4.340 -0.004 0.000 0.242 128 Q C 1.209 177.244 176.000 0.058 0.000 1.024 128 Q CA -0.203 55.620 55.803 0.034 0.000 0.891 128 Q CB 1.687 30.470 28.738 0.076 0.000 1.222 128 Q HN 0.326 nan 8.270 nan 0.000 0.483 129 K N 3.067 123.493 120.400 0.043 0.000 2.113 129 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 129 K C 1.180 177.833 176.600 0.087 0.000 1.047 129 K CA 2.007 58.329 56.287 0.059 0.000 0.928 129 K CB 0.141 32.666 32.500 0.043 0.000 0.716 129 K HN 0.692 nan 8.250 nan 0.000 0.446 130 E N -0.387 119.860 120.200 0.079 0.000 2.427 130 E HA 0.038 4.386 4.350 -0.004 0.000 0.196 130 E C 1.686 178.347 176.600 0.102 0.000 1.028 130 E CA 1.027 57.474 56.400 0.079 0.000 0.864 130 E CB -0.315 29.418 29.700 0.056 0.000 0.813 130 E HN 0.529 nan 8.360 nan 0.000 0.514 131 A N 1.128 124.037 122.820 0.149 0.000 2.238 131 A HA 0.065 4.383 4.320 -0.004 0.000 0.210 131 A C 1.760 179.543 177.584 0.332 0.000 1.179 131 A CA 0.178 52.344 52.037 0.216 0.000 0.827 131 A CB -0.679 18.516 19.000 0.325 0.000 0.856 131 A HN 0.234 nan 8.150 nan 0.000 0.488 132 N N 0.427 119.296 118.700 0.281 0.000 2.061 132 N HA -0.237 4.500 4.740 -0.004 0.000 0.193 132 N C 2.137 177.843 175.510 0.327 0.000 1.030 132 N CA 1.930 55.187 53.050 0.346 0.000 0.856 132 N CB -0.175 38.460 38.487 0.246 0.000 1.023 132 N HN 0.573 nan 8.380 nan 0.000 0.424 133 K N 1.357 121.875 120.400 0.197 0.000 2.097 133 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 133 K C 1.582 178.223 176.600 0.069 0.000 1.049 133 K CA 1.827 58.191 56.287 0.128 0.000 0.933 133 K CB -1.211 31.341 32.500 0.088 0.000 0.717 133 K HN 0.389 nan 8.250 nan 0.000 0.442 134 N N -0.770 117.947 118.700 0.028 0.000 2.084 134 N HA -0.043 4.695 4.740 -0.004 0.000 0.190 134 N C 1.739 177.150 175.510 -0.164 0.000 1.030 134 N CA 1.522 54.508 53.050 -0.107 0.000 0.849 134 N CB -0.234 38.115 38.487 -0.230 0.000 1.012 134 N HN 0.390 nan 8.380 nan 0.000 0.423 135 F N 1.334 121.291 119.950 0.013 0.000 2.186 135 F HA -0.065 4.460 4.527 -0.002 0.000 0.299 135 F C 2.513 178.137 175.800 -0.294 0.000 1.090 135 F CA 0.903 58.889 58.000 -0.025 0.000 1.307 135 F CB -0.296 38.811 39.000 0.178 0.000 1.019 135 F HN 0.102 nan 8.300 nan 0.000 0.489 136 E N 0.694 120.768 120.200 -0.211 0.000 2.077 136 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 136 E C 2.095 178.583 176.600 -0.187 0.000 0.989 136 E CA 1.307 57.379 56.400 -0.547 0.000 0.800 136 E CB -0.019 29.568 29.700 -0.189 0.000 0.746 136 E HN 0.341 nan 8.360 nan 0.000 0.452 137 K N 0.264 120.631 120.400 -0.056 0.000 2.063 137 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 137 K C 2.406 179.002 176.600 -0.007 0.000 1.048 137 K CA 1.437 57.726 56.287 0.003 0.000 0.928 137 K CB -0.299 32.201 32.500 0.000 0.000 0.713 137 K HN 0.029 nan 8.250 nan 0.000 0.442 138 S N 1.044 116.711 115.700 -0.055 0.000 2.382 138 S HA -0.145 4.323 4.470 -0.004 0.000 0.228 138 S C 1.928 176.513 174.600 -0.024 0.000 1.027 138 S CA 0.986 59.161 58.200 -0.042 0.000 0.991 138 S CB -0.157 63.005 63.200 -0.062 0.000 0.823 138 S HN 0.253 nan 8.310 nan 0.000 0.469 139 L N 1.457 122.640 121.223 -0.066 0.000 2.027 139 L HA 0.186 4.524 4.340 -0.004 0.000 0.206 139 L C 2.158 179.127 176.870 0.165 0.000 1.074 139 L CA 1.620 56.439 54.840 -0.035 0.000 0.745 139 L CB -0.802 41.126 42.059 -0.219 0.000 0.898 139 L HN 0.388 nan 8.230 nan 0.000 0.433 140 L N -0.468 120.892 121.223 0.228 0.000 2.079 140 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 140 L C 2.628 179.673 176.870 0.292 0.000 1.081 140 L CA 1.114 56.205 54.840 0.418 0.000 0.752 140 L CB -0.796 41.502 42.059 0.398 0.000 0.896 140 L HN 0.202 nan 8.230 nan 0.000 0.433 141 K N -0.062 120.427 120.400 0.149 0.000 2.063 141 K HA -0.162 4.155 4.320 -0.004 0.000 0.208 141 K C 2.053 178.660 176.600 0.011 0.000 1.048 141 K CA 1.218 57.552 56.287 0.079 0.000 0.928 141 K CB -0.211 32.310 32.500 0.035 0.000 0.713 141 K HN 0.317 nan 8.250 nan 0.000 0.442 142 E N -0.174 120.010 120.200 -0.026 0.000 2.072 142 E HA -0.089 4.258 4.350 -0.004 0.000 0.190 142 E C 2.077 178.562 176.600 -0.191 0.000 0.982 142 E CA 0.712 57.037 56.400 -0.125 0.000 0.803 142 E CB -0.318 29.271 29.700 -0.185 0.000 0.755 142 E HN 0.208 nan 8.360 nan 0.000 0.453 143 F N 1.669 121.524 119.950 -0.159 0.000 2.126 143 F HA -0.192 4.332 4.527 -0.006 0.000 0.299 143 F C 2.465 177.809 175.800 -0.759 0.000 1.096 143 F CA 1.282 59.063 58.000 -0.365 0.000 1.255 143 F CB -0.363 38.481 39.000 -0.259 0.000 0.997 143 F HN -0.031 nan 8.300 nan 0.000 0.479 144 K N 0.779 120.863 120.400 -0.527 0.000 2.044 144 K HA -0.194 4.124 4.320 -0.004 0.000 0.210 144 K C 2.101 178.604 176.600 -0.162 0.000 1.049 144 K CA 1.578 57.648 56.287 -0.362 0.000 0.927 144 K CB -0.226 32.287 32.500 0.022 0.000 0.713 144 K HN 0.124 nan 8.250 nan 0.000 0.443 145 R N -0.176 120.260 120.500 -0.107 0.000 2.091 145 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 145 R C 2.288 178.552 176.300 -0.060 0.000 1.136 145 R CA 1.467 57.527 56.100 -0.066 0.000 0.959 145 R CB -0.737 29.521 30.300 -0.070 0.000 0.856 145 R HN 0.184 nan 8.270 nan 0.000 0.437 146 L N 1.697 122.858 121.223 -0.104 0.000 2.017 146 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 146 L C 1.751 178.607 176.870 -0.024 0.000 1.073 146 L CA 2.039 56.840 54.840 -0.063 0.000 0.745 146 L CB -0.737 41.274 42.059 -0.080 0.000 0.894 146 L HN 0.061 nan 8.230 nan 0.000 0.432 147 D N -0.880 119.464 120.400 -0.094 0.000 2.104 147 D HA -0.226 4.412 4.640 -0.004 0.000 0.194 147 D C 1.720 178.029 176.300 0.016 0.000 0.994 147 D CA 1.578 55.555 54.000 -0.039 0.000 0.830 147 D CB -0.020 40.721 40.800 -0.098 0.000 0.959 147 D HN 0.417 nan 8.370 nan 0.000 0.452 148 D N -0.793 119.616 120.400 0.015 0.000 2.106 148 D HA -0.224 4.414 4.640 -0.004 0.000 0.191 148 D C 1.829 178.151 176.300 0.036 0.000 0.997 148 D CA 0.906 54.927 54.000 0.034 0.000 0.834 148 D CB -0.720 40.102 40.800 0.038 0.000 0.956 148 D HN 0.351 nan 8.370 nan 0.000 0.448 149 Y N 1.047 121.301 120.300 -0.076 0.000 2.193 149 Y HA -0.159 4.389 4.550 -0.004 0.000 0.285 149 Y C 2.216 178.052 175.900 -0.106 0.000 1.166 149 Y CA 1.242 59.284 58.100 -0.096 0.000 1.181 149 Y CB -0.330 38.062 38.460 -0.113 0.000 0.976 149 Y HN -0.051 nan 8.280 nan 0.000 0.520 150 L N -0.261 120.905 121.223 -0.095 0.000 2.313 150 L HA -0.126 4.211 4.340 -0.004 0.000 0.214 150 L C 1.528 178.316 176.870 -0.137 0.000 1.119 150 L CA 0.636 55.377 54.840 -0.165 0.000 0.809 150 L CB -0.316 41.692 42.059 -0.086 0.000 0.933 150 L HN 0.171 nan 8.230 nan 0.000 0.449 151 N N -1.270 117.378 118.700 -0.088 0.000 2.392 151 N HA 0.003 4.740 4.740 -0.004 0.000 0.177 151 N C 0.315 175.765 175.510 -0.101 0.000 1.066 151 N CA 0.372 53.384 53.050 -0.062 0.000 0.895 151 N CB 0.221 38.706 38.487 -0.002 0.000 0.988 151 N HN 0.082 nan 8.380 nan 0.000 0.457 152 T N 3.460 117.918 114.554 -0.160 0.000 2.729 152 T HA 0.271 4.618 4.350 -0.004 0.000 0.296 152 T C -2.513 172.051 174.700 -0.228 0.000 0.928 152 T CA -1.186 60.814 62.100 -0.165 0.000 1.045 152 T CB 1.579 70.357 68.868 -0.151 0.000 0.902 152 T HN -0.033 nan 8.240 nan 0.000 0.500 153 P HA 0.089 nan 4.420 nan 0.000 0.265 153 P C -0.052 177.117 177.300 -0.218 0.000 1.193 153 P CA -0.147 62.855 63.100 -0.163 0.000 0.765 153 P CB 0.412 32.049 31.700 -0.104 0.000 0.823 154 L N 2.077 123.155 121.223 -0.241 0.000 2.464 154 L HA 0.096 4.433 4.340 -0.004 0.000 0.264 154 L C 2.433 179.184 176.870 -0.199 0.000 1.199 154 L CA -0.409 54.241 54.840 -0.317 0.000 0.818 154 L CB -0.098 41.815 42.059 -0.243 0.000 1.102 154 L HN 0.288 nan 8.230 nan 0.000 0.473 155 L N 1.185 122.260 121.223 -0.248 0.000 2.129 155 L HA -0.227 4.110 4.340 -0.004 0.000 0.212 155 L C 1.856 178.740 176.870 0.024 0.000 1.087 155 L CA 2.435 57.227 54.840 -0.080 0.000 0.757 155 L CB -1.507 40.529 42.059 -0.038 0.000 0.896 155 L HN 0.983 nan 8.230 nan 0.000 0.434 156 D N -1.368 119.093 120.400 0.101 0.000 2.340 156 D HA 0.017 4.654 4.640 -0.004 0.000 0.220 156 D C 0.466 176.791 176.300 0.043 0.000 1.039 156 D CA 0.136 54.194 54.000 0.096 0.000 0.866 156 D CB -0.445 40.443 40.800 0.147 0.000 0.913 156 D HN 0.747 nan 8.370 nan 0.000 0.523 157 E N 0.294 120.499 120.200 0.007 0.000 2.229 157 E HA 0.462 4.810 4.350 -0.004 0.000 0.283 157 E C -0.301 176.292 176.600 -0.011 0.000 1.030 157 E CA -0.307 56.087 56.400 -0.010 0.000 0.836 157 E CB 1.533 31.210 29.700 -0.038 0.000 1.068 157 E HN 0.246 nan 8.360 nan 0.000 0.401 158 I N 2.431 122.997 120.570 -0.006 0.000 2.499 158 I HA 0.104 4.272 4.170 -0.004 0.000 0.288 158 I C -0.138 175.975 176.117 -0.007 0.000 1.048 158 I CA -0.778 60.519 61.300 -0.005 0.000 1.062 158 I CB 1.893 39.894 38.000 0.002 0.000 1.238 158 I HN 0.449 nan 8.210 nan 0.000 0.426 159 D N 8.481 128.875 120.400 -0.009 0.000 2.458 159 D HA 0.064 4.701 4.640 -0.004 0.000 0.243 159 D C -1.574 174.722 176.300 -0.005 0.000 1.146 159 D CA -1.124 52.870 54.000 -0.009 0.000 0.877 159 D CB 1.729 42.523 40.800 -0.009 0.000 1.176 159 D HN 0.276 nan 8.370 nan 0.000 0.461 160 P HA -0.065 nan 4.420 nan 0.000 0.226 160 P C 0.296 177.595 177.300 -0.002 0.000 1.153 160 P CA 0.740 63.839 63.100 -0.002 0.000 0.777 160 P CB 0.536 32.235 31.700 -0.002 0.000 0.794 161 D N -0.683 119.716 120.400 -0.003 0.000 2.324 161 D HA -0.022 4.616 4.640 -0.004 0.000 0.212 161 D C 1.883 178.182 176.300 -0.003 0.000 0.984 161 D CA 1.201 55.199 54.000 -0.002 0.000 0.885 161 D CB -0.036 40.762 40.800 -0.003 0.000 0.996 161 D HN 0.278 nan 8.370 nan 0.000 0.505 162 S N -0.362 115.336 115.700 -0.003 0.000 2.520 162 S HA 0.458 4.926 4.470 -0.004 0.000 0.219 162 S C 1.438 176.036 174.600 -0.003 0.000 1.028 162 S CA 0.586 58.784 58.200 -0.003 0.000 0.921 162 S CB 1.020 64.217 63.200 -0.005 0.000 0.844 162 S HN 0.200 nan 8.310 nan 0.000 0.495 163 A N 0.408 123.226 122.820 -0.003 0.000 2.847 163 A HA -0.158 4.159 4.320 -0.004 0.000 0.263 163 A C 0.165 177.746 177.584 -0.004 0.000 1.391 163 A CA 1.252 53.287 52.037 -0.003 0.000 0.866 163 A CB -2.039 16.961 19.000 -0.001 0.000 1.057 163 A HN 0.548 nan 8.150 nan 0.000 0.673 164 E N 0.449 120.645 120.200 -0.006 0.000 2.248 164 E HA 0.336 4.684 4.350 -0.004 0.000 0.272 164 E C 0.397 176.990 176.600 -0.011 0.000 1.008 164 E CA -0.672 55.723 56.400 -0.008 0.000 0.856 164 E CB 0.670 30.365 29.700 -0.008 0.000 1.120 164 E HN 0.592 nan 8.360 nan 0.000 0.397 165 E N 2.982 123.173 120.200 -0.014 0.000 2.415 165 E HA 0.041 4.389 4.350 -0.004 0.000 0.263 165 E C -2.006 174.580 176.600 -0.023 0.000 0.995 165 E CA -1.327 55.060 56.400 -0.021 0.000 0.915 165 E CB 0.414 30.099 29.700 -0.026 0.000 0.951 165 E HN 0.062 nan 8.360 nan 0.000 0.449 166 P HA 0.053 nan 4.420 nan 0.000 0.272 166 P C -2.235 175.048 177.300 -0.028 0.000 1.223 166 P CA -1.137 61.948 63.100 -0.026 0.000 0.784 166 P CB 0.249 31.931 31.700 -0.029 0.000 0.923 167 P HA -0.040 nan 4.420 nan 0.000 0.218 167 P C 0.033 177.319 177.300 -0.025 0.000 1.152 167 P CA 1.104 64.192 63.100 -0.020 0.000 0.826 167 P CB 0.341 32.033 31.700 -0.013 0.000 0.790 168 V N 0.131 120.031 119.914 -0.024 0.000 2.540 168 V HA 0.276 4.394 4.120 -0.004 0.000 0.302 168 V C 0.521 176.591 176.094 -0.041 0.000 1.035 168 V CA -0.964 61.319 62.300 -0.028 0.000 0.873 168 V CB 1.467 33.285 31.823 -0.009 0.000 0.992 168 V HN 0.029 nan 8.190 nan 0.000 0.428 169 S N 3.399 119.060 115.700 -0.065 0.000 2.561 169 S HA 0.018 4.486 4.470 -0.004 0.000 0.294 169 S C 1.173 175.737 174.600 -0.060 0.000 1.294 169 S CA 0.135 58.285 58.200 -0.083 0.000 1.055 169 S CB 0.321 63.440 63.200 -0.134 0.000 0.819 169 S HN 0.687 nan 8.310 nan 0.000 0.503 170 R N 2.119 122.582 120.500 -0.060 0.000 2.509 170 R HA 0.220 4.558 4.340 -0.004 0.000 0.297 170 R C 0.520 176.778 176.300 -0.071 0.000 0.951 170 R CA -0.262 55.808 56.100 -0.050 0.000 1.103 170 R CB -0.373 29.904 30.300 -0.037 0.000 1.283 170 R HN 0.832 nan 8.270 nan 0.000 0.534 171 R N 1.575 122.022 120.500 -0.087 0.000 2.679 171 R HA 0.181 4.519 4.340 -0.004 0.000 0.268 171 R C 0.805 177.005 176.300 -0.167 0.000 1.044 171 R CA 0.300 56.337 56.100 -0.105 0.000 1.105 171 R CB 0.240 30.494 30.300 -0.078 0.000 0.989 171 R HN 0.252 nan 8.270 nan 0.000 0.447 172 L N 0.952 121.997 121.223 -0.296 0.000 2.056 172 L HA 0.016 4.353 4.340 -0.004 0.000 0.207 172 L C 0.372 176.863 176.870 -0.632 0.000 1.078 172 L CA 1.282 55.738 54.840 -0.640 0.000 0.749 172 L CB -0.287 41.038 42.059 -1.223 0.000 0.901 172 L HN 0.423 nan 8.230 nan 0.000 0.433 173 F N -2.528 117.486 119.950 0.106 0.000 2.835 173 F HA 0.307 4.832 4.527 -0.004 0.000 0.373 173 F C 1.063 176.816 175.800 -0.079 0.000 1.209 173 F CA -0.961 57.143 58.000 0.174 0.000 1.082 173 F CB 0.195 39.288 39.000 0.155 0.000 1.472 173 F HN -0.369 nan 8.300 nan 0.000 0.519 174 L N -0.048 121.215 121.223 0.068 0.000 2.042 174 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 174 L C 1.123 178.045 176.870 0.086 0.000 1.076 174 L CA 2.004 56.810 54.840 -0.057 0.000 0.749 174 L CB -0.245 41.782 42.059 -0.053 0.000 0.893 174 L HN 0.620 nan 8.230 nan 0.000 0.432 175 D N -1.593 118.868 120.400 0.102 0.000 2.433 175 D HA 0.286 4.924 4.640 -0.004 0.000 0.211 175 D C 0.414 176.797 176.300 0.138 0.000 1.114 175 D CA 0.641 54.725 54.000 0.140 0.000 0.837 175 D CB 0.766 41.590 40.800 0.039 0.000 0.984 175 D HN 0.295 nan 8.370 nan 0.000 0.505 176 G N -0.444 108.416 108.800 0.099 0.000 2.339 176 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.275 176 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.275 176 G C -0.827 174.134 174.900 0.103 0.000 1.323 176 G CA -0.365 44.786 45.100 0.085 0.000 0.927 176 G HN -0.028 nan 8.290 nan 0.000 0.486 177 D N 1.237 121.693 120.400 0.093 0.000 2.349 177 D HA 0.451 5.088 4.640 -0.004 0.000 0.214 177 D C 1.354 177.827 176.300 0.289 0.000 1.063 177 D CA 1.416 55.467 54.000 0.084 0.000 0.847 177 D CB 0.783 41.595 40.800 0.020 0.000 0.933 177 D HN 0.875 nan 8.370 nan 0.000 0.513 178 Q N 0.442 120.422 119.800 0.300 0.000 2.348 178 Q HA 0.593 4.930 4.340 -0.004 0.000 0.271 178 Q C -0.215 175.841 176.000 0.093 0.000 1.067 178 Q CA -0.707 55.228 55.803 0.221 0.000 0.839 178 Q CB 1.186 29.946 28.738 0.037 0.000 1.354 178 Q HN 0.186 nan 8.270 nan 0.000 0.447 179 L N 2.433 123.488 121.223 -0.280 0.000 2.455 179 L HA 0.460 4.797 4.340 -0.004 0.000 0.272 179 L C 1.058 177.791 176.870 -0.229 0.000 1.174 179 L CA 0.119 54.681 54.840 -0.463 0.000 0.869 179 L CB 0.874 42.569 42.059 -0.606 0.000 1.130 179 L HN 1.020 nan 8.230 nan 0.000 0.474 180 T N -0.825 113.619 114.554 -0.183 0.000 2.883 180 T HA 0.428 4.776 4.350 -0.004 0.000 0.284 180 T C 1.169 175.799 174.700 -0.115 0.000 1.041 180 T CA -0.967 61.045 62.100 -0.147 0.000 1.007 180 T CB 0.889 69.661 68.868 -0.161 0.000 1.220 180 T HN 0.401 nan 8.240 nan 0.000 0.552 181 L N 0.412 121.596 121.223 -0.066 0.000 2.129 181 L HA -0.099 4.238 4.340 -0.004 0.000 0.212 181 L C 3.183 180.125 176.870 0.121 0.000 1.087 181 L CA 1.736 56.617 54.840 0.068 0.000 0.757 181 L CB -1.092 41.115 42.059 0.247 0.000 0.896 181 L HN 0.932 nan 8.230 nan 0.000 0.434 182 A N 0.096 122.857 122.820 -0.098 0.000 1.877 182 A HA -0.229 4.088 4.320 -0.004 0.000 0.216 182 A C 1.962 179.544 177.584 -0.004 0.000 1.186 182 A CA 1.984 53.976 52.037 -0.074 0.000 0.620 182 A CB -0.457 18.355 19.000 -0.314 0.000 0.822 182 A HN 0.437 nan 8.150 nan 0.000 0.443 183 D N -0.535 119.832 120.400 -0.055 0.000 2.183 183 D HA -0.093 4.545 4.640 -0.004 0.000 0.203 183 D C 1.944 178.164 176.300 -0.134 0.000 0.969 183 D CA 1.332 55.290 54.000 -0.069 0.000 0.842 183 D CB -0.340 40.367 40.800 -0.154 0.000 0.957 183 D HN 0.464 nan 8.370 nan 0.000 0.484 184 C N 0.529 119.770 119.300 -0.098 0.000 2.432 184 C HA -0.052 4.406 4.460 -0.004 0.000 0.280 184 C C 3.053 178.004 174.990 -0.065 0.000 1.353 184 C CA 0.629 59.599 59.018 -0.079 0.000 1.766 184 C CB -0.688 27.037 27.740 -0.025 0.000 1.924 184 C HN 0.342 nan 8.230 nan 0.000 0.509 185 S N 0.290 115.962 115.700 -0.045 0.000 2.348 185 S HA -0.060 4.408 4.470 -0.004 0.000 0.219 185 S C 1.749 176.314 174.600 -0.060 0.000 1.033 185 S CA 1.016 59.165 58.200 -0.085 0.000 0.974 185 S CB -0.278 62.898 63.200 -0.039 0.000 0.868 185 S HN 0.437 nan 8.310 nan 0.000 0.459 186 L N 1.658 122.862 121.223 -0.031 0.000 2.072 186 L HA 0.275 4.613 4.340 -0.004 0.000 0.205 186 L C 2.143 178.975 176.870 -0.064 0.000 1.079 186 L CA 1.461 56.290 54.840 -0.018 0.000 0.752 186 L CB -0.755 41.325 42.059 0.035 0.000 0.906 186 L HN 0.370 nan 8.230 nan 0.000 0.436 187 L N -0.256 120.855 121.223 -0.186 0.000 2.012 187 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 187 L C -0.189 176.608 176.870 -0.123 0.000 1.073 187 L CA 1.387 55.960 54.840 -0.445 0.000 0.748 187 L CB -1.864 39.512 42.059 -1.139 0.000 0.891 187 L HN 0.242 nan 8.230 nan 0.000 0.431 188 P HA -0.176 nan 4.420 nan 0.000 0.215 188 P C 1.305 178.670 177.300 0.108 0.000 1.153 188 P CA 1.386 64.579 63.100 0.155 0.000 0.853 188 P CB 0.019 31.779 31.700 0.099 0.000 0.788 189 K N -0.643 119.771 120.400 0.022 0.000 2.057 189 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 189 K C 2.105 178.789 176.600 0.139 0.000 1.050 189 K CA 1.097 57.408 56.287 0.039 0.000 0.935 189 K CB -0.756 31.684 32.500 -0.101 0.000 0.715 189 K HN 0.167 nan 8.250 nan 0.000 0.439 190 L N 1.178 122.459 121.223 0.096 0.000 2.083 190 L HA -0.222 4.116 4.340 -0.004 0.000 0.209 190 L C 2.285 179.261 176.870 0.177 0.000 1.083 190 L CA 1.109 56.026 54.840 0.129 0.000 0.752 190 L CB -0.493 41.628 42.059 0.102 0.000 0.899 190 L HN 0.251 nan 8.230 nan 0.000 0.433 191 N N 0.604 119.446 118.700 0.236 0.000 2.084 191 N HA -0.189 4.548 4.740 -0.004 0.000 0.190 191 N C 1.777 177.402 175.510 0.193 0.000 1.030 191 N CA 1.372 54.608 53.050 0.310 0.000 0.849 191 N CB -0.115 38.596 38.487 0.373 0.000 1.012 191 N HN 0.198 nan 8.380 nan 0.000 0.423 192 I N 0.256 120.922 120.570 0.160 0.000 2.163 192 I HA -0.282 3.885 4.170 -0.004 0.000 0.243 192 I C 1.994 178.007 176.117 -0.172 0.000 1.085 192 I CA 1.030 62.403 61.300 0.121 0.000 1.347 192 I CB -0.305 37.872 38.000 0.296 0.000 1.044 192 I HN 0.213 nan 8.210 nan 0.000 0.408 193 I N 0.525 120.861 120.570 -0.389 0.000 2.127 193 I HA -0.360 3.808 4.170 -0.004 0.000 0.241 193 I C 2.657 178.720 176.117 -0.089 0.000 1.075 193 I CA 1.580 62.458 61.300 -0.702 0.000 1.334 193 I CB -0.500 37.280 38.000 -0.368 0.000 1.040 193 I HN 0.207 nan 8.210 nan 0.000 0.405 194 K N 0.855 121.320 120.400 0.108 0.000 2.044 194 K HA -0.198 4.119 4.320 -0.004 0.000 0.210 194 K C 2.084 178.787 176.600 0.172 0.000 1.049 194 K CA 1.870 58.274 56.287 0.195 0.000 0.927 194 K CB -0.048 32.561 32.500 0.182 0.000 0.713 194 K HN 0.116 nan 8.250 nan 0.000 0.443 195 V N 0.831 120.825 119.914 0.133 0.000 2.255 195 V HA -0.198 3.920 4.120 -0.004 0.000 0.243 195 V C 2.412 178.591 176.094 0.142 0.000 1.038 195 V CA 1.979 64.356 62.300 0.128 0.000 1.008 195 V CB -0.630 31.276 31.823 0.138 0.000 0.645 195 V HN 0.515 nan 8.190 nan 0.000 0.449 196 A N -0.101 122.820 122.820 0.168 0.000 1.898 196 A HA -0.071 4.246 4.320 -0.004 0.000 0.216 196 A C 2.362 180.114 177.584 0.280 0.000 1.181 196 A CA 2.063 54.254 52.037 0.257 0.000 0.620 196 A CB -0.791 18.299 19.000 0.148 0.000 0.819 196 A HN 0.565 nan 8.150 nan 0.000 0.442 197 A N -0.378 122.623 122.820 0.300 0.000 1.968 197 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 197 A C 2.043 179.823 177.584 0.327 0.000 1.169 197 A CA 2.203 54.438 52.037 0.331 0.000 0.638 197 A CB -0.343 18.898 19.000 0.403 0.000 0.812 197 A HN 0.438 nan 8.150 nan 0.000 0.446 198 K N 0.618 121.187 120.400 0.281 0.000 1.985 198 K HA -0.164 4.153 4.320 -0.004 0.000 0.210 198 K C 1.970 178.606 176.600 0.061 0.000 1.047 198 K CA 2.108 58.507 56.287 0.186 0.000 0.932 198 K CB -0.355 32.222 32.500 0.129 0.000 0.716 198 K HN 0.220 nan 8.250 nan 0.000 0.439 199 K N -0.575 119.801 120.400 -0.041 0.000 2.059 199 K HA -0.173 4.145 4.320 -0.004 0.000 0.212 199 K C 1.746 178.125 176.600 -0.369 0.000 1.050 199 K CA 2.004 58.114 56.287 -0.296 0.000 0.927 199 K CB -0.460 31.698 32.500 -0.570 0.000 0.714 199 K HN 0.370 nan 8.250 nan 0.000 0.447 200 Y N -1.186 119.135 120.300 0.035 0.000 2.458 200 Y HA 0.279 4.826 4.550 -0.005 0.000 0.254 200 Y C 1.109 176.976 175.900 -0.055 0.000 1.120 200 Y CA -0.008 58.080 58.100 -0.020 0.000 1.282 200 Y CB 0.795 39.219 38.460 -0.060 0.000 1.109 200 Y HN -0.079 nan 8.280 nan 0.000 0.526 201 R N -0.294 120.261 120.500 0.092 0.000 2.549 201 R HA 0.101 4.439 4.340 -0.004 0.000 0.361 201 R C -0.290 176.125 176.300 0.191 0.000 0.969 201 R CA 0.359 56.505 56.100 0.077 0.000 1.158 201 R CB 0.007 30.260 30.300 -0.079 0.000 1.456 201 R HN 0.138 nan 8.270 nan 0.000 0.540 202 D N 0.602 121.096 120.400 0.156 0.000 2.811 202 D HA -0.260 4.378 4.640 -0.004 0.000 0.231 202 D C -0.792 175.636 176.300 0.214 0.000 1.157 202 D CA 0.430 54.516 54.000 0.143 0.000 0.716 202 D CB -1.322 39.535 40.800 0.095 0.000 1.077 202 D HN 0.212 nan 8.370 nan 0.000 0.428 203 F N 1.221 121.258 119.950 0.146 0.000 2.467 203 F HA 0.359 4.883 4.527 -0.004 0.000 0.362 203 F C 0.393 176.274 175.800 0.135 0.000 1.090 203 F CA -0.229 57.883 58.000 0.187 0.000 1.202 203 F CB 0.562 39.755 39.000 0.321 0.000 1.113 203 F HN -0.100 nan 8.300 nan 0.000 0.541 204 D N 7.019 127.032 120.400 -0.644 0.000 2.362 204 D HA 0.289 4.927 4.640 -0.004 0.000 0.247 204 D C -0.135 175.559 176.300 -1.010 0.000 1.050 204 D CA -0.310 53.358 54.000 -0.554 0.000 0.839 204 D CB 2.361 43.038 40.800 -0.206 0.000 1.283 204 D HN 0.432 nan 8.370 nan 0.000 0.477 205 I N 3.297 123.531 120.570 -0.559 0.000 2.664 205 I HA 0.003 4.171 4.170 -0.004 0.000 0.284 205 I C -1.969 174.152 176.117 0.006 0.000 1.154 205 I CA -1.133 59.915 61.300 -0.419 0.000 1.402 205 I CB -0.002 37.713 38.000 -0.475 0.000 1.395 205 I HN -0.003 nan 8.210 nan 0.000 0.545 206 P HA -0.122 nan 4.420 nan 0.000 0.263 206 P C 0.451 177.804 177.300 0.089 0.000 1.175 206 P CA 0.213 63.207 63.100 -0.177 0.000 0.761 206 P CB 0.726 32.057 31.700 -0.614 0.000 0.794 207 A N 3.953 126.752 122.820 -0.035 0.000 2.024 207 A HA -0.229 4.088 4.320 -0.004 0.000 0.220 207 A C 1.723 179.313 177.584 0.011 0.000 1.164 207 A CA 1.659 53.643 52.037 -0.089 0.000 0.643 207 A CB -0.916 17.966 19.000 -0.197 0.000 0.806 207 A HN 0.563 nan 8.150 nan 0.000 0.451 208 E N -0.930 119.208 120.200 -0.103 0.000 2.409 208 E HA -0.056 4.292 4.350 -0.004 0.000 0.198 208 E C -0.386 176.224 176.600 0.015 0.000 1.024 208 E CA 0.313 56.653 56.400 -0.101 0.000 0.861 208 E CB -0.204 29.372 29.700 -0.206 0.000 0.788 208 E HN 0.593 nan 8.360 nan 0.000 0.521 209 F N 1.026 121.076 119.950 0.168 0.000 2.626 209 F HA 0.126 4.650 4.527 -0.005 0.000 0.353 209 F C 1.347 177.288 175.800 0.234 0.000 1.230 209 F CA -0.904 57.194 58.000 0.163 0.000 1.298 209 F CB -0.466 38.597 39.000 0.105 0.000 1.670 209 F HN -0.061 nan 8.300 nan 0.000 0.633 210 S N -0.409 115.499 115.700 0.347 0.000 2.423 210 S HA -0.102 4.365 4.470 -0.004 0.000 0.231 210 S C 2.333 177.089 174.600 0.260 0.000 1.014 210 S CA 0.924 59.296 58.200 0.287 0.000 0.965 210 S CB -0.605 62.700 63.200 0.175 0.000 0.785 210 S HN 0.532 nan 8.310 nan 0.000 0.495 211 G N 1.640 110.568 108.800 0.213 0.000 2.404 211 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.215 211 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.215 211 G C 1.422 176.418 174.900 0.160 0.000 1.174 211 G CA 0.886 46.071 45.100 0.142 0.000 0.780 211 G HN 0.459 nan 8.290 nan 0.000 0.537 212 V N -0.389 119.620 119.914 0.159 0.000 2.287 212 V HA -0.189 3.928 4.120 -0.004 0.000 0.248 212 V C 2.414 178.524 176.094 0.028 0.000 1.053 212 V CA 1.801 64.157 62.300 0.095 0.000 1.027 212 V CB -0.653 31.173 31.823 0.005 0.000 0.646 212 V HN 0.575 nan 8.190 nan 0.000 0.447 213 W N 0.007 121.374 121.300 0.112 0.000 2.402 213 W HA -0.078 4.578 4.660 -0.005 0.000 0.286 213 W C 2.762 179.257 176.519 -0.041 0.000 1.221 213 W CA 1.463 58.784 57.345 -0.041 0.000 1.257 213 W CB -0.165 29.282 29.460 -0.022 0.000 1.120 213 W HN 0.063 nan 8.180 nan 0.000 0.551 214 R N -0.373 120.318 120.500 0.319 0.000 2.070 214 R HA -0.265 4.073 4.340 -0.004 0.000 0.233 214 R C 2.243 178.686 176.300 0.239 0.000 1.137 214 R CA 1.919 58.184 56.100 0.275 0.000 0.945 214 R CB -1.183 29.229 30.300 0.186 0.000 0.845 214 R HN 0.213 nan 8.270 nan 0.000 0.430 215 Y N 1.635 121.970 120.300 0.059 0.000 2.081 215 Y HA -0.249 4.298 4.550 -0.004 0.000 0.280 215 Y C 1.951 177.896 175.900 0.075 0.000 1.163 215 Y CA 1.874 59.998 58.100 0.040 0.000 1.135 215 Y CB -0.539 37.934 38.460 0.022 0.000 0.970 215 Y HN 0.066 nan 8.280 nan 0.000 0.498 216 L N -1.134 120.067 121.223 -0.038 0.000 2.046 216 L HA -0.265 4.073 4.340 -0.004 0.000 0.208 216 L C 2.574 179.583 176.870 0.231 0.000 1.077 216 L CA 1.500 56.308 54.840 -0.054 0.000 0.747 216 L CB -0.981 41.031 42.059 -0.078 0.000 0.896 216 L HN 0.308 nan 8.230 nan 0.000 0.432 217 H N 0.370 119.643 119.070 0.337 0.000 2.321 217 H HA -0.110 4.444 4.556 -0.004 0.000 0.300 217 H C 2.183 177.641 175.328 0.216 0.000 1.087 217 H CA 1.316 57.542 56.048 0.297 0.000 1.319 217 H CB -0.408 29.496 29.762 0.237 0.000 1.379 217 H HN 0.369 nan 8.280 nan 0.000 0.501 218 N N 0.754 119.608 118.700 0.257 0.000 2.084 218 N HA -0.107 4.631 4.740 -0.004 0.000 0.190 218 N C 2.097 177.789 175.510 0.303 0.000 1.030 218 N CA 1.275 54.429 53.050 0.173 0.000 0.849 218 N CB -0.434 38.010 38.487 -0.072 0.000 1.012 218 N HN 0.340 nan 8.380 nan 0.000 0.423 219 A N 0.408 123.350 122.820 0.203 0.000 1.877 219 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 219 A C 1.831 179.527 177.584 0.188 0.000 1.186 219 A CA 1.028 53.075 52.037 0.016 0.000 0.620 219 A CB -1.074 17.566 19.000 -0.600 0.000 0.822 219 A HN 0.371 nan 8.150 nan 0.000 0.443 220 Y N -0.402 120.084 120.300 0.311 0.000 2.574 220 Y HA 0.042 4.589 4.550 -0.004 0.000 0.294 220 Y C 2.438 178.435 175.900 0.161 0.000 1.142 220 Y CA 0.454 58.710 58.100 0.260 0.000 1.314 220 Y CB -0.031 38.565 38.460 0.227 0.000 0.991 220 Y HN 0.362 nan 8.280 nan 0.000 0.555 221 A N -0.552 122.432 122.820 0.274 0.000 2.251 221 A HA 0.122 4.440 4.320 -0.004 0.000 0.209 221 A C 0.869 178.516 177.584 0.104 0.000 1.187 221 A CA 0.027 52.170 52.037 0.176 0.000 0.823 221 A CB 0.085 19.183 19.000 0.162 0.000 0.846 221 A HN -0.040 nan 8.150 nan 0.000 0.486 222 R N 0.491 121.041 120.500 0.083 0.000 2.393 222 R HA 0.251 4.589 4.340 -0.004 0.000 0.310 222 R C 0.461 176.655 176.300 -0.176 0.000 0.968 222 R CA -0.000 56.073 56.100 -0.045 0.000 0.867 222 R CB 1.075 31.328 30.300 -0.080 0.000 1.124 222 R HN 0.702 nan 8.270 nan 0.000 0.450 223 E N 1.201 121.202 120.200 -0.332 0.000 2.285 223 E HA -0.134 4.214 4.350 -0.004 0.000 0.194 223 E C 0.210 176.261 176.600 -0.915 0.000 0.997 223 E CA 0.907 56.954 56.400 -0.588 0.000 0.845 223 E CB 0.143 29.416 29.700 -0.710 0.000 0.782 223 E HN 0.476 nan 8.360 nan 0.000 0.491 224 E N 0.392 119.932 120.200 -1.100 0.000 2.204 224 E HA -0.140 4.208 4.350 -0.004 0.000 0.195 224 E C 1.321 177.518 176.600 -0.672 0.000 0.990 224 E CA 1.109 56.627 56.400 -1.471 0.000 0.821 224 E CB -0.218 28.840 29.700 -1.069 0.000 0.750 224 E HN 0.367 nan 8.360 nan 0.000 0.477 225 F N 0.773 120.391 119.950 -0.554 0.000 2.222 225 F HA -0.028 4.497 4.527 -0.005 0.000 0.285 225 F C 2.292 177.952 175.800 -0.233 0.000 1.068 225 F CA 1.654 59.429 58.000 -0.376 0.000 1.265 225 F CB -0.950 37.814 39.000 -0.394 0.000 1.087 225 F HN 0.040 nan 8.300 nan 0.000 0.511 226 T N -1.901 112.428 114.554 -0.376 0.000 2.788 226 T HA -0.221 4.126 4.350 -0.004 0.000 0.268 226 T C 1.524 176.199 174.700 -0.040 0.000 1.044 226 T CA 1.995 63.932 62.100 -0.271 0.000 1.139 226 T CB -0.893 68.005 68.868 0.050 0.000 0.867 226 T HN 0.362 nan 8.240 nan 0.000 0.454 227 H N 1.358 120.298 119.070 -0.217 0.000 2.539 227 H HA 0.256 4.810 4.556 -0.004 0.000 0.267 227 H C 2.197 177.465 175.328 -0.100 0.000 0.982 227 H CA 0.979 56.993 56.048 -0.056 0.000 1.146 227 H CB -0.221 29.638 29.762 0.162 0.000 1.382 227 H HN 0.696 nan 8.280 nan 0.000 0.577 228 T N -3.881 110.569 114.554 -0.173 0.000 3.023 228 T HA 0.108 4.456 4.350 -0.004 0.000 0.253 228 T C 0.896 175.538 174.700 -0.098 0.000 1.038 228 T CA -0.254 61.655 62.100 -0.317 0.000 0.962 228 T CB -0.712 67.811 68.868 -0.576 0.000 1.018 228 T HN 0.094 nan 8.240 nan 0.000 0.521 229 C N 4.802 124.021 119.300 -0.134 0.000 2.662 229 C HA 0.417 4.874 4.460 -0.004 0.000 0.420 229 C C -1.370 173.622 174.990 0.002 0.000 1.314 229 C CA -1.379 57.587 59.018 -0.086 0.000 1.963 229 C CB 0.313 27.944 27.740 -0.183 0.000 2.686 229 C HN 0.479 nan 8.230 nan 0.000 0.609 230 P HA 0.143 nan 4.420 nan 0.000 0.274 230 P C -0.377 176.950 177.300 0.045 0.000 1.256 230 P CA -0.121 63.020 63.100 0.068 0.000 0.795 230 P CB 0.455 32.211 31.700 0.093 0.000 1.038 231 E N 0.825 121.052 120.200 0.043 0.000 2.415 231 E HA -0.036 4.312 4.350 -0.004 0.000 0.262 231 E C 0.873 177.507 176.600 0.055 0.000 1.038 231 E CA 0.211 56.632 56.400 0.035 0.000 0.921 231 E CB 0.108 29.827 29.700 0.032 0.000 0.950 231 E HN 0.343 nan 8.360 nan 0.000 0.438 232 D N 2.442 122.872 120.400 0.049 0.000 2.133 232 D HA -0.178 4.460 4.640 -0.004 0.000 0.195 232 D C 1.543 177.896 176.300 0.089 0.000 0.997 232 D CA 1.341 55.383 54.000 0.070 0.000 0.840 232 D CB 0.087 40.916 40.800 0.049 0.000 0.947 232 D HN 0.364 nan 8.370 nan 0.000 0.452 233 K N 0.355 120.796 120.400 0.069 0.000 2.089 233 K HA -0.186 4.132 4.320 -0.004 0.000 0.210 233 K C 1.924 178.586 176.600 0.102 0.000 1.048 233 K CA 1.153 57.487 56.287 0.078 0.000 0.926 233 K CB 0.070 32.604 32.500 0.056 0.000 0.714 233 K HN 0.141 nan 8.250 nan 0.000 0.448 234 E N 0.479 120.737 120.200 0.096 0.000 2.085 234 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 234 E C 2.063 178.744 176.600 0.135 0.000 0.994 234 E CA 1.157 57.617 56.400 0.100 0.000 0.801 234 E CB -0.186 29.568 29.700 0.091 0.000 0.743 234 E HN 0.407 nan 8.360 nan 0.000 0.453 235 I N 1.076 121.752 120.570 0.177 0.000 2.286 235 I HA -0.223 3.945 4.170 -0.004 0.000 0.245 235 I C 2.262 178.604 176.117 0.376 0.000 1.104 235 I CA 0.957 62.422 61.300 0.274 0.000 1.397 235 I CB -0.229 37.941 38.000 0.283 0.000 1.072 235 I HN 0.048 nan 8.210 nan 0.000 0.417 236 E N 0.918 121.304 120.200 0.309 0.000 2.097 236 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 236 E C 1.861 178.697 176.600 0.393 0.000 1.000 236 E CA 1.357 57.992 56.400 0.392 0.000 0.804 236 E CB -0.219 29.592 29.700 0.185 0.000 0.740 236 E HN 0.468 nan 8.360 nan 0.000 0.454 237 N N 0.292 119.124 118.700 0.220 0.000 2.104 237 N HA -0.124 4.614 4.740 -0.004 0.000 0.190 237 N C 1.856 177.396 175.510 0.051 0.000 1.024 237 N CA 1.522 54.651 53.050 0.132 0.000 0.853 237 N CB -0.750 37.787 38.487 0.083 0.000 1.008 237 N HN 0.125 nan 8.380 nan 0.000 0.424 238 T N 0.181 114.738 114.554 0.004 0.000 2.685 238 T HA -0.169 4.178 4.350 -0.004 0.000 0.268 238 T C 1.227 175.674 174.700 -0.423 0.000 1.034 238 T CA 1.374 63.330 62.100 -0.240 0.000 1.149 238 T CB -0.354 68.301 68.868 -0.354 0.000 0.860 238 T HN 0.355 nan 8.240 nan 0.000 0.449 239 Y N 0.233 120.542 120.300 0.016 0.000 2.457 239 Y HA 0.571 5.116 4.550 -0.009 0.000 0.263 239 Y C 2.151 177.772 175.900 -0.465 0.000 1.164 239 Y CA -0.550 57.428 58.100 -0.204 0.000 1.274 239 Y CB -0.418 37.922 38.460 -0.199 0.000 1.097 239 Y HN 0.173 nan 8.280 nan 0.000 0.523 240 A N 0.528 123.283 122.820 -0.108 0.000 1.972 240 A HA -0.221 4.096 4.320 -0.004 0.000 0.219 240 A C 1.555 179.066 177.584 -0.122 0.000 1.169 240 A CA 1.960 53.962 52.037 -0.057 0.000 0.635 240 A CB -0.608 18.462 19.000 0.116 0.000 0.810 240 A HN 0.565 nan 8.150 nan 0.000 0.446 241 N N -1.092 117.538 118.700 -0.117 0.000 2.235 241 N HA 0.176 4.914 4.740 -0.004 0.000 0.209 241 N C 0.962 176.396 175.510 -0.127 0.000 1.122 241 N CA 0.531 53.521 53.050 -0.100 0.000 0.845 241 N CB 0.963 39.410 38.487 -0.068 0.000 1.004 241 N HN 0.436 nan 8.380 nan 0.000 0.499 242 V N -3.466 116.343 119.914 -0.176 0.000 3.359 242 V HA 0.463 4.581 4.120 -0.004 0.000 0.245 242 V C 1.572 177.529 176.094 -0.228 0.000 1.247 242 V CA 0.405 62.606 62.300 -0.165 0.000 1.145 242 V CB 0.115 31.869 31.823 -0.115 0.000 0.906 242 V HN 0.055 nan 8.190 nan 0.000 0.464 243 A N 0.522 123.127 122.820 -0.359 0.000 2.218 243 A HA 0.252 4.570 4.320 -0.004 0.000 0.209 243 A C 1.208 178.647 177.584 -0.241 0.000 1.168 243 A CA 0.182 51.969 52.037 -0.415 0.000 0.804 243 A CB -0.243 18.291 19.000 -0.777 0.000 0.834 243 A HN 0.360 nan 8.150 nan 0.000 0.482 244 K N 1.566 121.862 120.400 -0.174 0.000 2.312 244 K HA 0.326 4.644 4.320 -0.004 0.000 0.287 244 K C -0.235 176.328 176.600 -0.061 0.000 1.062 244 K CA -0.252 56.002 56.287 -0.056 0.000 0.934 244 K CB 0.761 33.251 32.500 -0.018 0.000 1.027 244 K HN 0.690 nan 8.250 nan 0.000 0.478 245 Q N 1.297 121.075 119.800 -0.037 0.000 2.259 245 Q HA 0.551 4.889 4.340 -0.004 0.000 0.249 245 Q C 0.265 176.251 176.000 -0.022 0.000 0.914 245 Q CA -0.401 55.377 55.803 -0.041 0.000 0.904 245 Q CB 1.357 30.075 28.738 -0.033 0.000 1.213 245 Q HN 0.648 nan 8.270 nan 0.000 0.428 246 K N 0.000 120.385 120.400 -0.025 0.000 2.780 246 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 246 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 246 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543