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 2ofp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKITVLGCG ALGQLWLTAL CKQGHEVQGW LRVPQPYCSV NLVETDGSIF DATA SEQUENCE NESLTANDPD FLATSDLLLV TLKAWQVSDA VKSLASTLPV TTPILLIHNG DATA SEQUENCE MGTIEELQNI QQPLLMGTTT HAARRDGNVI IHVANGITHI GPARQQDGDY DATA SEQUENCE SYLADILQTV LPDVAWHNNI RAELWRKLAV NCVINPLTAI WNCPNGELRH DATA SEQUENCE HPQEIMQICE EVAAVIEREG HHTSAEDLRD YVMQVIDATA ENISSMLQDI DATA SEQUENCE RALRHTEIDY INGFLLRRAR AHGIAVPENT RLFEMVKRKE SEY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.677 174.600 0.128 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1 M N 2.184 121.989 119.600 0.342 0.000 2.277 1 M HA 0.394 4.874 4.480 0.001 0.000 0.350 1 M C -0.665 175.766 176.300 0.218 0.000 1.180 1 M CA -0.166 55.308 55.300 0.290 0.000 1.103 1 M CB 1.748 34.504 32.600 0.259 0.000 1.577 1 M HN 0.315 nan 8.290 nan 0.000 0.459 2 K N 3.788 124.255 120.400 0.113 0.000 2.339 2 K HA 0.571 4.892 4.320 0.001 0.000 0.264 2 K C -1.736 174.955 176.600 0.153 0.000 0.986 2 K CA -0.421 55.916 56.287 0.084 0.000 0.866 2 K CB 0.752 33.184 32.500 -0.114 0.000 1.103 2 K HN 0.500 nan 8.250 nan 0.000 0.441 3 I N 2.583 123.315 120.570 0.270 0.000 2.465 3 I HA 0.191 4.362 4.170 0.001 0.000 0.291 3 I C -0.254 176.035 176.117 0.287 0.000 1.014 3 I CA -0.459 60.965 61.300 0.205 0.000 1.093 3 I CB 2.317 40.371 38.000 0.090 0.000 1.267 3 I HN 0.423 nan 8.210 nan 0.000 0.431 4 T N 5.347 120.027 114.554 0.210 0.000 2.744 4 T HA 0.426 4.777 4.350 0.001 0.000 0.291 4 T C -0.155 174.580 174.700 0.059 0.000 0.957 4 T CA -0.417 61.774 62.100 0.151 0.000 1.002 4 T CB 0.931 69.907 68.868 0.180 0.000 0.919 4 T HN 0.207 nan 8.240 nan 0.000 0.468 5 V N 5.356 125.299 119.914 0.050 0.000 2.348 5 V HA 0.303 4.424 4.120 0.001 0.000 0.270 5 V C -0.053 176.074 176.094 0.054 0.000 1.037 5 V CA -0.822 61.489 62.300 0.018 0.000 0.872 5 V CB 0.950 32.785 31.823 0.020 0.000 1.002 5 V HN 0.647 nan 8.190 nan 0.000 0.464 6 L N 5.509 126.741 121.223 0.016 0.000 2.261 6 L HA 0.811 5.151 4.340 0.001 0.000 0.289 6 L C 0.568 177.437 176.870 -0.003 0.000 1.059 6 L CA 0.758 55.621 54.840 0.039 0.000 0.816 6 L CB 0.494 42.524 42.059 -0.048 0.000 1.191 6 L HN 0.901 nan 8.230 nan 0.000 0.431 7 G N 3.587 112.401 108.800 0.023 0.000 2.788 7 G HA2 -0.165 3.796 3.960 0.001 0.000 0.301 7 G HA3 -0.165 3.796 3.960 0.001 0.000 0.301 7 G C -0.063 174.836 174.900 -0.003 0.000 1.000 7 G CA -0.325 44.765 45.100 -0.017 0.000 1.267 7 G HN 0.796 nan 8.290 nan 0.000 0.578 8 C N 2.417 121.722 119.300 0.009 0.000 2.439 8 C HA 0.608 5.068 4.460 0.001 0.000 0.411 8 C C 1.921 176.920 174.990 0.015 0.000 1.337 8 C CA 0.089 59.118 59.018 0.018 0.000 1.716 8 C CB -1.323 26.427 27.740 0.017 0.000 2.332 8 C HN 1.002 nan 8.230 nan 0.000 0.594 9 G N 0.710 109.516 108.800 0.009 0.000 2.975 9 G HA2 0.462 4.423 3.960 0.001 0.000 0.159 9 G HA3 0.462 4.423 3.960 0.001 0.000 0.159 9 G C 1.274 176.187 174.900 0.022 0.000 1.525 9 G CA 0.552 45.659 45.100 0.011 0.000 1.075 9 G HN 0.420 nan 8.290 nan 0.000 0.574 10 A N -0.967 121.867 122.820 0.024 0.000 1.841 10 A HA 0.058 4.379 4.320 0.001 0.000 0.214 10 A C 2.438 180.035 177.584 0.023 0.000 1.195 10 A CA 1.743 53.796 52.037 0.026 0.000 0.611 10 A CB -0.841 18.179 19.000 0.034 0.000 0.835 10 A HN 0.396 nan 8.150 nan 0.000 0.443 11 L N 0.052 121.303 121.223 0.046 0.000 2.012 11 L HA -0.089 4.251 4.340 0.001 0.000 0.210 11 L C 2.656 179.618 176.870 0.153 0.000 1.073 11 L CA 2.188 57.086 54.840 0.097 0.000 0.748 11 L CB -1.119 41.015 42.059 0.124 0.000 0.891 11 L HN 0.400 nan 8.230 nan 0.000 0.431 12 G N -1.989 106.870 108.800 0.099 0.000 2.418 12 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 12 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 12 G C 1.505 176.461 174.900 0.092 0.000 1.158 12 G CA 0.653 45.812 45.100 0.097 0.000 0.771 12 G HN 0.476 nan 8.290 nan 0.000 0.545 13 Q N -0.758 119.071 119.800 0.049 0.000 2.119 13 Q HA -0.001 4.340 4.340 0.001 0.000 0.201 13 Q C 2.482 178.458 176.000 -0.040 0.000 0.972 13 Q CA 0.830 56.650 55.803 0.027 0.000 0.847 13 Q CB -0.228 28.530 28.738 0.033 0.000 0.903 13 Q HN 0.422 nan 8.270 nan 0.000 0.433 14 L N -0.220 120.943 121.223 -0.099 0.000 1.990 14 L HA -0.181 4.160 4.340 0.001 0.000 0.213 14 L C 1.653 178.326 176.870 -0.329 0.000 1.072 14 L CA 1.963 56.627 54.840 -0.294 0.000 0.755 14 L CB -0.694 41.112 42.059 -0.421 0.000 0.889 14 L HN 0.263 nan 8.230 nan 0.000 0.432 15 W N -0.600 120.577 121.300 -0.206 0.000 2.388 15 W HA -0.104 4.557 4.660 0.002 0.000 0.294 15 W C 2.462 178.895 176.519 -0.144 0.000 1.212 15 W CA 1.082 58.318 57.345 -0.181 0.000 1.271 15 W CB -0.368 29.005 29.460 -0.144 0.000 1.126 15 W HN 0.119 nan 8.180 nan 0.000 0.535 16 L N -0.554 120.731 121.223 0.104 0.000 2.017 16 L HA -0.246 4.094 4.340 0.001 0.000 0.208 16 L C 2.434 179.271 176.870 -0.056 0.000 1.073 16 L CA 1.679 56.553 54.840 0.057 0.000 0.745 16 L CB -1.320 40.783 42.059 0.073 0.000 0.894 16 L HN -0.069 nan 8.230 nan 0.000 0.432 17 T N -0.124 114.301 114.554 -0.215 0.000 2.622 17 T HA -0.256 4.095 4.350 0.001 0.000 0.266 17 T C 2.003 176.390 174.700 -0.522 0.000 1.047 17 T CA 1.535 63.244 62.100 -0.652 0.000 1.159 17 T CB -0.444 68.021 68.868 -0.672 0.000 0.863 17 T HN 0.460 nan 8.240 nan 0.000 0.422 18 A N 1.160 123.766 122.820 -0.357 0.000 1.903 18 A HA -0.112 4.209 4.320 0.001 0.000 0.219 18 A C 2.350 179.879 177.584 -0.091 0.000 1.191 18 A CA 1.653 53.538 52.037 -0.253 0.000 0.638 18 A CB -1.047 17.744 19.000 -0.348 0.000 0.823 18 A HN 0.498 nan 8.150 nan 0.000 0.451 19 L N -1.363 119.857 121.223 -0.006 0.000 2.093 19 L HA -0.210 4.131 4.340 0.001 0.000 0.208 19 L C 2.741 179.713 176.870 0.169 0.000 1.085 19 L CA 1.091 56.001 54.840 0.117 0.000 0.755 19 L CB -0.588 41.542 42.059 0.119 0.000 0.904 19 L HN 0.526 nan 8.230 nan 0.000 0.435 20 C N 0.175 119.517 119.300 0.070 0.000 2.432 20 C HA -0.155 4.305 4.460 0.001 0.000 0.277 20 C C 2.786 177.831 174.990 0.092 0.000 1.249 20 C CA 0.828 59.914 59.018 0.112 0.000 1.725 20 C CB -0.581 27.270 27.740 0.184 0.000 2.028 20 C HN 0.431 nan 8.230 nan 0.000 0.477 21 K N -0.059 120.335 120.400 -0.010 0.000 2.211 21 K HA -0.163 4.158 4.320 0.001 0.000 0.204 21 K C 1.722 178.346 176.600 0.040 0.000 1.047 21 K CA 1.071 57.366 56.287 0.014 0.000 0.935 21 K CB -0.146 32.314 32.500 -0.066 0.000 0.728 21 K HN 0.517 nan 8.250 nan 0.000 0.452 22 Q N -0.583 119.263 119.800 0.076 0.000 2.320 22 Q HA 0.074 4.414 4.340 0.001 0.000 0.201 22 Q C 0.802 176.757 176.000 -0.076 0.000 0.910 22 Q CA 0.582 56.426 55.803 0.068 0.000 0.946 22 Q CB 1.007 29.873 28.738 0.214 0.000 1.062 22 Q HN 0.521 nan 8.270 nan 0.000 0.503 23 G N 1.376 110.162 108.800 -0.023 0.000 2.147 23 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 23 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 23 G C -0.003 174.816 174.900 -0.135 0.000 1.005 23 G CA -0.009 45.050 45.100 -0.068 0.000 0.713 23 G HN 0.426 nan 8.290 nan 0.000 0.515 24 H N 0.170 119.284 119.070 0.074 0.000 2.551 24 H HA 0.351 4.908 4.556 0.001 0.000 0.358 24 H C 0.295 175.695 175.328 0.119 0.000 1.151 24 H CA -0.000 56.101 56.048 0.089 0.000 1.374 24 H CB 1.105 30.923 29.762 0.094 0.000 1.473 24 H HN 0.403 nan 8.280 nan 0.000 0.574 25 E N 2.006 122.358 120.200 0.254 0.000 2.194 25 E HA 0.302 4.653 4.350 0.001 0.000 0.284 25 E C -0.838 176.032 176.600 0.449 0.000 1.035 25 E CA -0.587 55.986 56.400 0.287 0.000 0.836 25 E CB 0.625 30.437 29.700 0.187 0.000 1.070 25 E HN 0.383 nan 8.360 nan 0.000 0.401 26 V N 1.400 121.560 119.914 0.410 0.000 3.007 26 V HA 0.624 4.745 4.120 0.001 0.000 0.311 26 V C -0.948 175.095 176.094 -0.085 0.000 1.120 26 V CA -0.972 61.486 62.300 0.263 0.000 0.980 26 V CB 1.672 33.590 31.823 0.157 0.000 1.033 26 V HN 0.749 nan 8.190 nan 0.000 0.429 27 Q N 1.939 121.517 119.800 -0.369 0.000 2.456 27 Q HA 0.833 5.173 4.340 0.001 0.000 0.283 27 Q C -0.277 175.619 176.000 -0.174 0.000 1.084 27 Q CA -0.572 54.956 55.803 -0.457 0.000 0.801 27 Q CB 2.220 30.370 28.738 -0.981 0.000 1.434 27 Q HN 1.245 nan 8.270 nan 0.000 0.419 28 G N 0.414 109.147 108.800 -0.112 0.000 2.451 28 G HA2 0.385 4.346 3.960 0.001 0.000 0.303 28 G HA3 0.385 4.346 3.960 0.001 0.000 0.303 28 G C -1.673 173.229 174.900 0.004 0.000 1.166 28 G CA -0.580 44.506 45.100 -0.023 0.000 0.884 28 G HN 0.526 nan 8.290 nan 0.000 0.514 29 W N 3.242 124.492 121.300 -0.083 0.000 2.424 29 W HA 0.549 5.210 4.660 0.001 0.000 0.318 29 W C -1.230 175.250 176.519 -0.064 0.000 1.016 29 W CA -0.672 56.630 57.345 -0.072 0.000 1.268 29 W CB 1.184 30.606 29.460 -0.063 0.000 1.297 29 W HN 0.257 nan 8.180 nan 0.000 0.428 30 L N 4.968 126.097 121.223 -0.157 0.000 2.375 30 L HA 0.433 4.773 4.340 0.001 0.000 0.268 30 L C 1.780 178.644 176.870 -0.009 0.000 1.058 30 L CA -0.651 54.146 54.840 -0.072 0.000 0.803 30 L CB 1.301 43.275 42.059 -0.141 0.000 1.212 30 L HN 0.440 nan 8.230 nan 0.000 0.451 31 R N 0.737 121.247 120.500 0.017 0.000 2.070 31 R HA -0.017 4.323 4.340 0.001 0.000 0.233 31 R C 0.007 176.312 176.300 0.008 0.000 1.137 31 R CA 1.010 57.133 56.100 0.038 0.000 0.945 31 R CB 0.175 30.487 30.300 0.019 0.000 0.845 31 R HN 0.454 nan 8.270 nan 0.000 0.430 32 V N 3.757 123.648 119.914 -0.037 0.000 2.370 32 V HA 0.293 4.414 4.120 0.001 0.000 0.283 32 V C -2.184 173.841 176.094 -0.115 0.000 1.023 32 V CA -2.074 60.193 62.300 -0.056 0.000 0.857 32 V CB 1.467 33.261 31.823 -0.049 0.000 0.985 32 V HN 0.293 nan 8.190 nan 0.000 0.443 33 P HA 0.191 nan 4.420 nan 0.000 0.268 33 P C -0.852 176.338 177.300 -0.183 0.000 1.205 33 P CA -0.008 62.968 63.100 -0.207 0.000 0.771 33 P CB 0.838 32.427 31.700 -0.185 0.000 0.858 34 Q N 2.340 122.008 119.800 -0.221 0.000 2.501 34 Q HA 0.300 4.641 4.340 0.001 0.000 0.288 34 Q C -1.757 174.106 176.000 -0.228 0.000 1.051 34 Q CA -1.547 54.120 55.803 -0.227 0.000 0.788 34 Q CB 1.387 29.965 28.738 -0.265 0.000 1.469 34 Q HN 0.167 nan 8.270 nan 0.000 0.416 35 P HA -0.170 nan 4.420 nan 0.000 0.215 35 P C -0.846 176.433 177.300 -0.035 0.000 1.157 35 P CA 1.689 64.710 63.100 -0.131 0.000 0.874 35 P CB 0.054 31.686 31.700 -0.113 0.000 0.790 36 Y N -4.748 115.500 120.300 -0.086 0.000 2.670 36 Y HA 0.551 5.102 4.550 0.001 0.000 0.334 36 Y C -1.164 174.684 175.900 -0.086 0.000 1.185 36 Y CA -2.055 55.992 58.100 -0.088 0.000 1.053 36 Y CB 0.258 38.680 38.460 -0.064 0.000 1.298 36 Y HN -0.248 nan 8.280 nan 0.000 0.459 37 C N 3.353 122.728 119.300 0.126 0.000 2.265 37 C HA 0.763 5.224 4.460 0.001 0.000 0.332 37 C C 0.200 175.306 174.990 0.194 0.000 1.248 37 C CA -0.025 59.033 59.018 0.066 0.000 1.727 37 C CB -1.197 26.546 27.740 0.006 0.000 2.348 37 C HN 0.879 nan 8.230 nan 0.000 0.519 38 S N 5.601 121.415 115.700 0.191 0.000 2.499 38 S HA 0.705 5.176 4.470 0.001 0.000 0.279 38 S C -0.723 173.944 174.600 0.112 0.000 1.219 38 S CA -0.557 57.756 58.200 0.189 0.000 1.062 38 S CB 1.226 64.561 63.200 0.225 0.000 0.978 38 S HN 0.747 nan 8.310 nan 0.000 0.489 39 V N 3.564 123.544 119.914 0.110 0.000 2.417 39 V HA 0.499 4.620 4.120 0.001 0.000 0.291 39 V C -0.751 175.429 176.094 0.142 0.000 1.024 39 V CA -0.768 61.617 62.300 0.142 0.000 0.861 39 V CB 1.171 33.129 31.823 0.224 0.000 0.985 39 V HN 0.977 nan 8.190 nan 0.000 0.436 40 N N 4.251 123.027 118.700 0.126 0.000 2.577 40 N HA 0.637 5.377 4.740 0.001 0.000 0.275 40 N C -1.364 174.213 175.510 0.111 0.000 1.091 40 N CA -0.242 52.872 53.050 0.106 0.000 0.843 40 N CB 1.856 40.381 38.487 0.065 0.000 1.295 40 N HN 0.641 nan 8.380 nan 0.000 0.530 41 L N 2.445 123.760 121.223 0.152 0.000 2.406 41 L HA 0.616 4.957 4.340 0.001 0.000 0.272 41 L C -1.361 175.575 176.870 0.111 0.000 0.980 41 L CA -0.806 54.102 54.840 0.113 0.000 0.831 41 L CB 1.611 43.715 42.059 0.074 0.000 1.253 41 L HN 0.179 nan 8.230 nan 0.000 0.406 42 V N 5.013 124.978 119.914 0.085 0.000 2.368 42 V HA 0.348 4.469 4.120 0.001 0.000 0.266 42 V C 0.499 176.648 176.094 0.091 0.000 1.045 42 V CA -0.671 61.676 62.300 0.078 0.000 0.899 42 V CB 0.645 32.504 31.823 0.059 0.000 1.006 42 V HN 0.691 nan 8.190 nan 0.000 0.470 43 E N 2.666 122.920 120.200 0.089 0.000 2.416 43 E HA 0.114 4.465 4.350 0.001 0.000 0.254 43 E C 1.411 178.043 176.600 0.053 0.000 1.241 43 E CA 0.098 56.560 56.400 0.104 0.000 0.969 43 E CB 0.854 30.604 29.700 0.084 0.000 0.999 43 E HN 0.694 nan 8.360 nan 0.000 0.481 44 T N 0.958 115.510 114.554 -0.002 0.000 2.720 44 T HA -0.223 4.128 4.350 0.001 0.000 0.268 44 T C 1.161 175.841 174.700 -0.034 0.000 1.037 44 T CA 1.882 63.935 62.100 -0.078 0.000 1.144 44 T CB -0.291 68.472 68.868 -0.175 0.000 0.864 44 T HN 0.511 nan 8.240 nan 0.000 0.444 45 D N 0.856 121.248 120.400 -0.014 0.000 2.178 45 D HA 0.123 4.764 4.640 0.001 0.000 0.202 45 D C 1.659 177.963 176.300 0.007 0.000 0.974 45 D CA 1.312 55.310 54.000 -0.004 0.000 0.841 45 D CB -0.660 40.142 40.800 0.003 0.000 0.953 45 D HN 0.565 nan 8.370 nan 0.000 0.478 46 G N -0.653 108.158 108.800 0.018 0.000 2.318 46 G HA2 -0.165 3.796 3.960 0.001 0.000 0.172 46 G HA3 -0.165 3.796 3.960 0.001 0.000 0.172 46 G C 0.295 175.215 174.900 0.033 0.000 1.002 46 G CA 0.175 45.288 45.100 0.023 0.000 0.697 46 G HN 0.800 nan 8.290 nan 0.000 0.483 47 S N 0.086 115.810 115.700 0.040 0.000 2.579 47 S HA 0.670 5.141 4.470 0.001 0.000 0.275 47 S C 0.134 174.778 174.600 0.074 0.000 1.345 47 S CA -0.092 58.140 58.200 0.053 0.000 1.031 47 S CB 1.314 64.548 63.200 0.057 0.000 0.892 47 S HN 0.599 nan 8.310 nan 0.000 0.529 48 I N 2.225 122.844 120.570 0.081 0.000 2.465 48 I HA 0.454 4.625 4.170 0.001 0.000 0.291 48 I C -0.864 175.340 176.117 0.146 0.000 1.014 48 I CA -0.611 60.747 61.300 0.097 0.000 1.093 48 I CB 1.629 39.661 38.000 0.053 0.000 1.267 48 I HN 0.724 nan 8.210 nan 0.000 0.431 49 F N 6.073 126.026 119.950 0.005 0.000 2.444 49 F HA 0.532 5.060 4.527 0.001 0.000 0.342 49 F C -0.614 175.187 175.800 0.001 0.000 1.121 49 F CA -0.347 57.654 58.000 0.002 0.000 0.997 49 F CB 1.149 40.149 39.000 0.000 0.000 1.130 49 F HN 0.381 nan 8.300 nan 0.000 0.454 50 N N 4.396 122.820 118.700 -0.460 0.000 2.519 50 N HA 0.311 5.052 4.740 0.001 0.000 0.286 50 N C -1.685 173.546 175.510 -0.465 0.000 1.079 50 N CA -0.455 52.413 53.050 -0.302 0.000 0.878 50 N CB 1.263 39.652 38.487 -0.164 0.000 1.375 50 N HN 0.542 nan 8.380 nan 0.000 0.514 51 E N 0.461 120.471 120.200 -0.316 0.000 2.408 51 E HA 0.505 4.855 4.350 0.001 0.000 0.275 51 E C -1.118 175.425 176.600 -0.096 0.000 0.935 51 E CA -0.757 55.493 56.400 -0.249 0.000 0.775 51 E CB 2.063 31.618 29.700 -0.242 0.000 1.277 51 E HN 0.326 nan 8.360 nan 0.000 0.455 52 S N 1.454 117.080 115.700 -0.124 0.000 2.552 52 S HA 0.557 5.027 4.470 0.001 0.000 0.314 52 S C -0.184 174.384 174.600 -0.053 0.000 1.099 52 S CA -0.639 57.488 58.200 -0.121 0.000 1.070 52 S CB 0.683 63.611 63.200 -0.454 0.000 0.998 52 S HN 0.249 nan 8.310 nan 0.000 0.474 53 L N 1.487 122.731 121.223 0.035 0.000 2.319 53 L HA 0.545 4.885 4.340 0.001 0.000 0.267 53 L C 0.542 177.420 176.870 0.012 0.000 1.011 53 L CA -1.061 53.791 54.840 0.021 0.000 0.818 53 L CB 1.323 43.397 42.059 0.026 0.000 1.316 53 L HN 0.455 nan 8.230 nan 0.000 0.432 54 T N 1.560 116.090 114.554 -0.041 0.000 2.923 54 T HA 0.247 4.597 4.350 0.001 0.000 0.320 54 T C 0.003 174.605 174.700 -0.162 0.000 1.074 54 T CA 0.099 62.139 62.100 -0.099 0.000 1.131 54 T CB 0.411 69.178 68.868 -0.168 0.000 1.058 54 T HN 0.665 nan 8.240 nan 0.000 0.535 55 A N 2.873 125.585 122.820 -0.180 0.000 2.449 55 A HA 0.663 4.984 4.320 0.001 0.000 0.302 55 A C 0.371 177.694 177.584 -0.435 0.000 1.048 55 A CA -1.082 50.791 52.037 -0.273 0.000 0.708 55 A CB 0.736 19.602 19.000 -0.223 0.000 1.274 55 A HN 0.768 nan 8.150 nan 0.000 0.410 56 N N 0.672 118.910 118.700 -0.771 0.000 2.721 56 N HA -0.161 4.580 4.740 0.001 0.000 0.249 56 N C -0.686 174.330 175.510 -0.824 0.000 1.072 56 N CA 1.537 53.687 53.050 -1.501 0.000 0.710 56 N CB -0.688 37.051 38.487 -1.246 0.000 0.993 56 N HN 0.764 nan 8.380 nan 0.000 0.547 57 D N -0.009 120.202 120.400 -0.314 0.000 2.339 57 D HA 0.148 4.789 4.640 0.001 0.000 0.241 57 D C -1.341 175.159 176.300 0.332 0.000 1.183 57 D CA -2.151 51.869 54.000 0.032 0.000 0.859 57 D CB 1.082 41.939 40.800 0.095 0.000 1.067 57 D HN 0.107 nan 8.370 nan 0.000 0.484 58 P HA -0.032 nan 4.420 nan 0.000 0.229 58 P C 0.509 177.962 177.300 0.255 0.000 1.160 58 P CA 0.535 63.866 63.100 0.385 0.000 0.777 58 P CB 0.747 32.615 31.700 0.279 0.000 0.814 59 D N -0.946 119.585 120.400 0.220 0.000 2.162 59 D HA -0.064 4.577 4.640 0.001 0.000 0.205 59 D C 1.723 178.131 176.300 0.180 0.000 0.964 59 D CA 0.610 54.705 54.000 0.158 0.000 0.847 59 D CB -0.619 40.250 40.800 0.115 0.000 0.988 59 D HN 0.047 nan 8.370 nan 0.000 0.480 60 F N 1.873 121.886 119.950 0.105 0.000 2.126 60 F HA -0.196 4.332 4.527 0.001 0.000 0.299 60 F C 2.164 178.033 175.800 0.115 0.000 1.096 60 F CA 0.823 58.887 58.000 0.107 0.000 1.255 60 F CB -0.349 38.721 39.000 0.118 0.000 0.997 60 F HN -0.122 nan 8.300 nan 0.000 0.479 61 L N 0.626 122.125 121.223 0.459 0.000 2.017 61 L HA -0.069 4.272 4.340 0.001 0.000 0.208 61 L C 2.438 179.378 176.870 0.115 0.000 1.073 61 L CA 2.165 57.160 54.840 0.260 0.000 0.745 61 L CB -1.374 40.772 42.059 0.144 0.000 0.894 61 L HN 0.115 nan 8.230 nan 0.000 0.432 62 A N -1.872 121.007 122.820 0.098 0.000 2.178 62 A HA -0.132 4.189 4.320 0.001 0.000 0.218 62 A C 1.788 179.382 177.584 0.018 0.000 1.157 62 A CA 1.755 53.818 52.037 0.042 0.000 0.689 62 A CB -1.054 17.972 19.000 0.044 0.000 0.787 62 A HN 0.615 nan 8.150 nan 0.000 0.465 63 T N -3.894 110.663 114.554 0.004 0.000 3.252 63 T HA 0.379 4.730 4.350 0.001 0.000 0.286 63 T C 0.185 174.840 174.700 -0.076 0.000 1.013 63 T CA 0.045 62.115 62.100 -0.049 0.000 0.914 63 T CB -0.066 68.747 68.868 -0.090 0.000 1.131 63 T HN 0.037 nan 8.240 nan 0.000 0.529 64 S N 2.047 117.740 115.700 -0.012 0.000 2.565 64 S HA 0.222 4.692 4.470 0.001 0.000 0.276 64 S C 0.675 175.287 174.600 0.021 0.000 1.326 64 S CA -0.611 57.605 58.200 0.026 0.000 1.045 64 S CB 0.857 64.132 63.200 0.125 0.000 0.918 64 S HN 0.347 nan 8.310 nan 0.000 0.505 65 D N 0.751 121.171 120.400 0.033 0.000 2.317 65 D HA 0.106 4.746 4.640 0.001 0.000 0.211 65 D C 0.083 176.414 176.300 0.052 0.000 0.966 65 D CA 0.650 54.681 54.000 0.052 0.000 0.876 65 D CB 0.111 40.954 40.800 0.073 0.000 0.927 65 D HN 0.225 nan 8.370 nan 0.000 0.519 66 L N 0.265 121.505 121.223 0.028 0.000 2.545 66 L HA 0.357 4.698 4.340 0.001 0.000 0.258 66 L C -2.110 174.743 176.870 -0.029 0.000 0.942 66 L CA -0.951 53.878 54.840 -0.019 0.000 0.855 66 L CB 2.209 44.242 42.059 -0.044 0.000 1.374 66 L HN -0.269 nan 8.230 nan 0.000 0.411 67 L N 4.774 125.954 121.223 -0.072 0.000 2.265 67 L HA 0.630 4.971 4.340 0.001 0.000 0.289 67 L C -1.333 175.457 176.870 -0.132 0.000 1.033 67 L CA -0.242 54.545 54.840 -0.088 0.000 0.814 67 L CB 1.217 43.208 42.059 -0.114 0.000 1.203 67 L HN 0.713 nan 8.230 nan 0.000 0.423 68 L N 6.700 127.839 121.223 -0.141 0.000 2.272 68 L HA 0.596 4.937 4.340 0.001 0.000 0.289 68 L C -0.994 175.769 176.870 -0.179 0.000 1.032 68 L CA -0.128 54.581 54.840 -0.218 0.000 0.810 68 L CB 1.540 43.420 42.059 -0.298 0.000 1.205 68 L HN 0.388 nan 8.230 nan 0.000 0.422 69 V N 4.057 123.860 119.914 -0.184 0.000 2.357 69 V HA 0.446 4.567 4.120 0.001 0.000 0.284 69 V C 0.346 176.362 176.094 -0.130 0.000 1.018 69 V CA -0.146 62.071 62.300 -0.138 0.000 0.841 69 V CB 1.233 32.981 31.823 -0.124 0.000 0.991 69 V HN 0.859 nan 8.190 nan 0.000 0.437 70 T N 2.632 117.123 114.554 -0.104 0.000 3.516 70 T HA 0.564 4.915 4.350 0.001 0.000 0.245 70 T C -0.361 174.293 174.700 -0.077 0.000 1.077 70 T CA -0.292 61.764 62.100 -0.073 0.000 1.222 70 T CB -0.262 68.585 68.868 -0.036 0.000 1.045 70 T HN 0.265 nan 8.240 nan 0.000 0.585 71 L N 1.129 122.279 121.223 -0.121 0.000 2.352 71 L HA 0.546 4.886 4.340 0.001 0.000 0.269 71 L C 0.586 177.299 176.870 -0.262 0.000 1.034 71 L CA -1.426 53.292 54.840 -0.204 0.000 0.806 71 L CB 1.087 42.993 42.059 -0.255 0.000 1.244 71 L HN 0.095 nan 8.230 nan 0.000 0.447 72 K N 1.019 121.192 120.400 -0.379 0.000 2.485 72 K HA -0.001 4.320 4.320 0.001 0.000 0.277 72 K C 0.890 177.105 176.600 -0.641 0.000 0.990 72 K CA 0.351 56.353 56.287 -0.475 0.000 0.994 72 K CB 0.744 32.838 32.500 -0.677 0.000 0.906 72 K HN 0.785 nan 8.250 nan 0.000 0.488 73 A N 4.253 126.743 122.820 -0.550 0.000 1.948 73 A HA -0.165 4.156 4.320 0.001 0.000 0.220 73 A C 1.757 178.750 177.584 -0.985 0.000 1.177 73 A CA 1.661 53.166 52.037 -0.885 0.000 0.636 73 A CB -0.701 17.853 19.000 -0.744 0.000 0.815 73 A HN 0.950 nan 8.150 nan 0.000 0.449 74 W N -0.661 120.308 121.300 -0.552 0.000 2.800 74 W HA 0.020 4.681 4.660 0.001 0.000 0.249 74 W C 1.095 177.539 176.519 -0.124 0.000 1.294 74 W CA 0.780 57.981 57.345 -0.239 0.000 1.402 74 W CB -0.698 28.876 29.460 0.190 0.000 1.126 74 W HN 0.468 nan 8.180 nan 0.000 0.652 75 Q N 0.898 120.342 119.800 -0.592 0.000 2.376 75 Q HA -0.026 4.315 4.340 0.001 0.000 0.206 75 Q C 2.447 178.268 176.000 -0.298 0.000 0.921 75 Q CA 0.572 56.099 55.803 -0.459 0.000 0.911 75 Q CB 0.055 28.374 28.738 -0.699 0.000 1.032 75 Q HN 0.063 nan 8.270 nan 0.000 0.510 76 V N 1.183 120.876 119.914 -0.368 0.000 2.233 76 V HA -0.309 3.812 4.120 0.001 0.000 0.247 76 V C 2.400 178.382 176.094 -0.187 0.000 1.050 76 V CA 2.397 64.516 62.300 -0.301 0.000 1.010 76 V CB -0.703 30.871 31.823 -0.415 0.000 0.637 76 V HN 0.505 nan 8.190 nan 0.000 0.444 77 S N -0.960 114.652 115.700 -0.146 0.000 2.414 77 S HA -0.153 4.318 4.470 0.001 0.000 0.227 77 S C 1.645 176.213 174.600 -0.055 0.000 1.022 77 S CA 1.087 59.237 58.200 -0.083 0.000 0.958 77 S CB -0.396 62.782 63.200 -0.038 0.000 0.797 77 S HN 0.554 nan 8.310 nan 0.000 0.493 78 D N 2.527 122.905 120.400 -0.036 0.000 2.117 78 D HA 0.084 4.724 4.640 0.001 0.000 0.198 78 D C 2.283 178.557 176.300 -0.044 0.000 0.982 78 D CA 1.479 55.467 54.000 -0.020 0.000 0.828 78 D CB -0.646 40.160 40.800 0.011 0.000 0.967 78 D HN 0.540 nan 8.370 nan 0.000 0.464 79 A N 0.542 123.322 122.820 -0.067 0.000 1.902 79 A HA -0.124 4.197 4.320 0.001 0.000 0.217 79 A C 2.522 180.027 177.584 -0.131 0.000 1.181 79 A CA 1.167 53.153 52.037 -0.085 0.000 0.623 79 A CB -0.703 18.241 19.000 -0.092 0.000 0.818 79 A HN 0.145 nan 8.150 nan 0.000 0.443 80 V N 0.052 119.887 119.914 -0.131 0.000 2.358 80 V HA -0.248 3.873 4.120 0.001 0.000 0.246 80 V C 2.419 178.437 176.094 -0.127 0.000 1.047 80 V CA 2.286 64.499 62.300 -0.145 0.000 1.035 80 V CB -0.637 31.112 31.823 -0.124 0.000 0.658 80 V HN 0.535 nan 8.190 nan 0.000 0.452 81 K N 0.745 121.091 120.400 -0.091 0.000 2.097 81 K HA -0.151 4.170 4.320 0.001 0.000 0.206 81 K C 2.337 178.891 176.600 -0.076 0.000 1.049 81 K CA 1.700 57.946 56.287 -0.069 0.000 0.933 81 K CB -0.305 32.170 32.500 -0.041 0.000 0.717 81 K HN 0.622 nan 8.250 nan 0.000 0.442 82 S N 0.546 116.195 115.700 -0.085 0.000 2.481 82 S HA -0.004 4.466 4.470 0.001 0.000 0.231 82 S C 1.740 176.256 174.600 -0.139 0.000 0.996 82 S CA 0.561 58.713 58.200 -0.079 0.000 0.942 82 S CB -0.141 63.032 63.200 -0.045 0.000 0.768 82 S HN 0.197 nan 8.310 nan 0.000 0.520 83 L N 0.377 121.467 121.223 -0.222 0.000 2.513 83 L HA 0.365 4.705 4.340 0.001 0.000 0.222 83 L C 2.808 179.547 176.870 -0.219 0.000 1.096 83 L CA 0.634 55.279 54.840 -0.325 0.000 0.857 83 L CB -0.510 41.237 42.059 -0.521 0.000 1.026 83 L HN 0.431 nan 8.230 nan 0.000 0.469 84 A N 0.453 123.182 122.820 -0.151 0.000 2.066 84 A HA -0.141 4.180 4.320 0.001 0.000 0.218 84 A C 2.431 179.967 177.584 -0.079 0.000 1.157 84 A CA 1.590 53.561 52.037 -0.111 0.000 0.670 84 A CB -0.314 18.633 19.000 -0.088 0.000 0.804 84 A HN 0.465 nan 8.150 nan 0.000 0.453 85 S N -1.693 113.965 115.700 -0.069 0.000 2.496 85 S HA -0.032 4.439 4.470 0.001 0.000 0.224 85 S C 1.519 176.096 174.600 -0.038 0.000 0.996 85 S CA 1.376 59.550 58.200 -0.043 0.000 0.927 85 S CB -0.406 62.776 63.200 -0.030 0.000 0.774 85 S HN 0.401 nan 8.310 nan 0.000 0.524 86 T N 1.684 116.204 114.554 -0.057 0.000 3.010 86 T HA 0.321 4.671 4.350 0.001 0.000 0.252 86 T C 0.420 175.094 174.700 -0.043 0.000 1.047 86 T CA -0.182 61.894 62.100 -0.041 0.000 1.140 86 T CB -0.297 68.542 68.868 -0.048 0.000 0.885 86 T HN 0.303 nan 8.240 nan 0.000 0.464 87 L N 3.573 124.751 121.223 -0.076 0.000 2.485 87 L HA 0.245 4.585 4.340 0.001 0.000 0.275 87 L C -2.392 174.455 176.870 -0.037 0.000 1.207 87 L CA -1.814 52.989 54.840 -0.061 0.000 0.855 87 L CB 0.134 42.138 42.059 -0.092 0.000 1.114 87 L HN -0.061 nan 8.230 nan 0.000 0.485 88 P HA -0.071 nan 4.420 nan 0.000 0.267 88 P C 0.702 177.994 177.300 -0.015 0.000 1.200 88 P CA -0.007 63.086 63.100 -0.012 0.000 0.772 88 P CB 0.619 32.317 31.700 -0.003 0.000 0.855 89 V N 2.488 122.398 119.914 -0.007 0.000 2.720 89 V HA -0.197 3.923 4.120 0.001 0.000 0.256 89 V C 1.777 177.874 176.094 0.005 0.000 1.082 89 V CA 2.868 65.165 62.300 -0.005 0.000 1.101 89 V CB -1.270 30.554 31.823 0.002 0.000 0.693 89 V HN 0.788 nan 8.190 nan 0.000 0.479 90 T N -4.183 110.381 114.554 0.015 0.000 3.065 90 T HA 0.051 4.402 4.350 0.001 0.000 0.252 90 T C 0.934 175.658 174.700 0.039 0.000 1.099 90 T CA 0.499 62.624 62.100 0.042 0.000 1.063 90 T CB -0.352 68.546 68.868 0.050 0.000 0.948 90 T HN 0.401 nan 8.240 nan 0.000 0.506 91 T N 5.647 120.203 114.554 0.004 0.000 2.779 91 T HA 0.320 4.671 4.350 0.001 0.000 0.296 91 T C -2.509 172.147 174.700 -0.073 0.000 0.938 91 T CA -1.096 60.999 62.100 -0.009 0.000 1.119 91 T CB 0.994 69.854 68.868 -0.013 0.000 0.891 91 T HN 0.269 nan 8.240 nan 0.000 0.526 92 P HA 0.225 nan 4.420 nan 0.000 0.269 92 P C -0.625 176.564 177.300 -0.185 0.000 1.209 92 P CA -0.182 62.758 63.100 -0.267 0.000 0.776 92 P CB 0.669 32.113 31.700 -0.426 0.000 0.876 93 I N 2.876 123.333 120.570 -0.189 0.000 2.378 93 I HA 0.262 4.432 4.170 0.001 0.000 0.291 93 I C 0.055 176.074 176.117 -0.163 0.000 0.992 93 I CA -0.935 60.272 61.300 -0.156 0.000 1.154 93 I CB 1.565 39.485 38.000 -0.133 0.000 1.315 93 I HN 0.156 nan 8.210 nan 0.000 0.448 94 L N 8.467 129.587 121.223 -0.173 0.000 2.294 94 L HA 0.518 4.858 4.340 0.001 0.000 0.283 94 L C -1.019 175.740 176.870 -0.184 0.000 1.015 94 L CA -0.194 54.536 54.840 -0.184 0.000 0.831 94 L CB 0.897 42.824 42.059 -0.220 0.000 1.217 94 L HN 0.426 nan 8.230 nan 0.000 0.420 95 L N 6.676 127.810 121.223 -0.149 0.000 2.265 95 L HA 0.468 4.809 4.340 0.001 0.000 0.288 95 L C -0.455 176.312 176.870 -0.172 0.000 1.058 95 L CA -0.219 54.555 54.840 -0.109 0.000 0.809 95 L CB 0.875 42.916 42.059 -0.030 0.000 1.179 95 L HN 0.559 nan 8.230 nan 0.000 0.429 96 I N 4.014 124.494 120.570 -0.150 0.000 2.420 96 I HA 0.348 4.519 4.170 0.001 0.000 0.282 96 I C -0.524 175.544 176.117 -0.082 0.000 1.019 96 I CA -0.459 60.740 61.300 -0.168 0.000 1.130 96 I CB 0.880 38.797 38.000 -0.139 0.000 1.262 96 I HN 0.715 nan 8.210 nan 0.000 0.454 97 H N 2.942 121.950 119.070 -0.103 0.000 2.990 97 H HA 0.515 5.071 4.556 0.001 0.000 0.336 97 H C -1.103 174.177 175.328 -0.080 0.000 1.306 97 H CA -1.065 54.921 56.048 -0.104 0.000 1.118 97 H CB 0.713 30.375 29.762 -0.166 0.000 1.856 97 H HN 0.303 nan 8.280 nan 0.000 0.538 98 N N -0.081 118.673 118.700 0.090 0.000 2.503 98 N HA 0.453 5.193 4.740 0.001 0.000 0.267 98 N C 0.572 176.172 175.510 0.150 0.000 1.214 98 N CA 1.647 54.738 53.050 0.068 0.000 0.959 98 N CB 0.804 39.337 38.487 0.076 0.000 1.142 98 N HN 1.210 nan 8.380 nan 0.000 0.455 99 G N 0.488 109.325 108.800 0.061 0.000 2.782 99 G HA2 -0.168 3.793 3.960 0.001 0.000 0.228 99 G HA3 -0.168 3.793 3.960 0.001 0.000 0.228 99 G C -0.777 174.084 174.900 -0.064 0.000 1.372 99 G CA -0.081 45.051 45.100 0.053 0.000 0.862 99 G HN 0.609 nan 8.290 nan 0.000 0.547 100 M N -0.503 118.948 119.600 -0.249 0.000 2.716 100 M HA 0.636 5.116 4.480 0.001 0.000 0.278 100 M C 1.040 176.975 176.300 -0.610 0.000 1.281 100 M CA 0.367 55.279 55.300 -0.647 0.000 0.814 100 M CB 2.193 33.953 32.600 -1.399 0.000 1.719 100 M HN 2.484 nan 8.290 nan 0.000 0.457 101 G N -0.496 107.959 108.800 -0.576 0.000 2.284 101 G HA2 -0.246 3.715 3.960 0.001 0.000 0.201 101 G HA3 -0.246 3.715 3.960 0.001 0.000 0.201 101 G C 0.714 175.739 174.900 0.208 0.000 0.998 101 G CA 0.604 45.696 45.100 -0.014 0.000 0.651 101 G HN 0.828 nan 8.290 nan 0.000 0.489 102 T N -0.282 114.335 114.554 0.106 0.000 2.904 102 T HA 0.185 4.535 4.350 0.001 0.000 0.267 102 T C 2.350 177.071 174.700 0.036 0.000 1.059 102 T CA 1.432 63.547 62.100 0.024 0.000 1.137 102 T CB -0.177 68.589 68.868 -0.171 0.000 0.879 102 T HN 0.390 nan 8.240 nan 0.000 0.467 103 I N 1.249 121.836 120.570 0.029 0.000 2.361 103 I HA -0.089 4.081 4.170 0.001 0.000 0.251 103 I C 2.589 178.735 176.117 0.050 0.000 1.133 103 I CA 1.236 62.550 61.300 0.023 0.000 1.413 103 I CB -0.342 37.660 38.000 0.005 0.000 1.073 103 I HN 0.189 nan 8.210 nan 0.000 0.424 104 E N 0.850 121.101 120.200 0.086 0.000 2.204 104 E HA -0.186 4.165 4.350 0.001 0.000 0.194 104 E C 1.613 178.261 176.600 0.081 0.000 0.989 104 E CA 0.886 57.347 56.400 0.101 0.000 0.824 104 E CB -0.122 29.670 29.700 0.153 0.000 0.756 104 E HN 0.480 nan 8.360 nan 0.000 0.477 105 E N -0.470 119.779 120.200 0.082 0.000 2.489 105 E HA 0.108 4.458 4.350 0.001 0.000 0.193 105 E C 0.213 176.833 176.600 0.033 0.000 1.057 105 E CA 0.107 56.547 56.400 0.067 0.000 0.866 105 E CB 0.368 30.123 29.700 0.090 0.000 0.916 105 E HN 0.176 nan 8.360 nan 0.000 0.500 106 L N 0.714 121.952 121.223 0.024 0.000 3.393 106 L HA 0.120 4.461 4.340 0.001 0.000 0.319 106 L C 1.138 178.012 176.870 0.006 0.000 1.309 106 L CA -0.188 54.654 54.840 0.003 0.000 0.962 106 L CB 0.696 42.747 42.059 -0.014 0.000 1.391 106 L HN -0.078 nan 8.230 nan 0.000 0.607 107 Q N 0.445 120.256 119.800 0.018 0.000 2.170 107 Q HA -0.038 4.302 4.340 0.001 0.000 0.203 107 Q C 1.187 177.195 176.000 0.013 0.000 0.976 107 Q CA 1.225 57.039 55.803 0.020 0.000 0.858 107 Q CB -0.002 28.753 28.738 0.028 0.000 0.907 107 Q HN 0.483 nan 8.270 nan 0.000 0.433 108 N N 0.047 118.751 118.700 0.007 0.000 2.398 108 N HA 0.027 4.767 4.740 0.001 0.000 0.188 108 N C 0.249 175.756 175.510 -0.005 0.000 1.122 108 N CA 0.060 53.112 53.050 0.003 0.000 0.866 108 N CB 0.461 38.950 38.487 0.003 0.000 0.970 108 N HN 0.182 nan 8.380 nan 0.000 0.462 109 I N 1.627 122.190 120.570 -0.011 0.000 2.598 109 I HA -0.066 4.105 4.170 0.001 0.000 0.284 109 I C 1.522 177.629 176.117 -0.016 0.000 1.140 109 I CA 0.580 61.867 61.300 -0.022 0.000 1.420 109 I CB 0.777 38.756 38.000 -0.035 0.000 1.387 109 I HN 0.073 nan 8.210 nan 0.000 0.553 110 Q N 3.718 123.507 119.800 -0.018 0.000 2.339 110 Q HA -0.024 4.316 4.340 0.001 0.000 0.205 110 Q C 0.190 176.183 176.000 -0.012 0.000 0.925 110 Q CA 0.157 55.955 55.803 -0.009 0.000 0.898 110 Q CB 0.294 29.028 28.738 -0.006 0.000 1.013 110 Q HN 0.611 nan 8.270 nan 0.000 0.504 111 Q N 1.329 121.110 119.800 -0.032 0.000 2.454 111 Q HA 0.078 4.419 4.340 0.001 0.000 0.247 111 Q C -2.332 173.630 176.000 -0.063 0.000 1.028 111 Q CA -1.261 54.513 55.803 -0.048 0.000 0.910 111 Q CB -0.102 28.593 28.738 -0.072 0.000 1.276 111 Q HN -0.025 nan 8.270 nan 0.000 0.489 112 P HA -0.031 nan 4.420 nan 0.000 0.264 112 P C -1.256 175.925 177.300 -0.199 0.000 1.193 112 P CA -0.018 62.972 63.100 -0.183 0.000 0.763 112 P CB 0.385 31.778 31.700 -0.512 0.000 0.810 113 L N 5.371 126.520 121.223 -0.122 0.000 2.313 113 L HA 0.474 4.814 4.340 0.001 0.000 0.283 113 L C -1.045 175.771 176.870 -0.090 0.000 1.013 113 L CA -0.283 54.495 54.840 -0.104 0.000 0.816 113 L CB 0.769 42.791 42.059 -0.061 0.000 1.236 113 L HN 0.220 nan 8.230 nan 0.000 0.419 114 L N 4.994 126.153 121.223 -0.107 0.000 2.354 114 L HA 0.619 4.960 4.340 0.001 0.000 0.269 114 L C -0.553 176.252 176.870 -0.109 0.000 1.005 114 L CA -0.705 54.087 54.840 -0.080 0.000 0.819 114 L CB 2.013 44.044 42.059 -0.047 0.000 1.311 114 L HN 0.496 nan 8.230 nan 0.000 0.423 115 M N 1.336 120.860 119.600 -0.126 0.000 2.456 115 M HA 0.686 5.167 4.480 0.001 0.000 0.324 115 M C -0.149 176.053 176.300 -0.164 0.000 1.124 115 M CA -0.532 54.668 55.300 -0.166 0.000 0.959 115 M CB 1.836 34.328 32.600 -0.179 0.000 1.692 115 M HN 0.695 nan 8.290 nan 0.000 0.444 116 G N 1.079 109.767 108.800 -0.187 0.000 2.667 116 G HA2 0.702 4.663 3.960 0.001 0.000 0.298 116 G HA3 0.702 4.663 3.960 0.001 0.000 0.298 116 G C -1.074 173.755 174.900 -0.118 0.000 1.377 116 G CA -0.484 44.546 45.100 -0.117 0.000 0.964 116 G HN 0.728 nan 8.290 nan 0.000 0.493 117 T N -1.923 112.624 114.554 -0.013 0.000 2.912 117 T HA 0.804 5.155 4.350 0.001 0.000 0.288 117 T C -0.443 174.320 174.700 0.105 0.000 1.030 117 T CA -0.776 61.336 62.100 0.019 0.000 1.020 117 T CB 2.333 71.225 68.868 0.041 0.000 1.056 117 T HN 0.700 nan 8.240 nan 0.000 0.480 118 T N 0.036 114.661 114.554 0.119 0.000 2.903 118 T HA 0.582 4.933 4.350 0.001 0.000 0.299 118 T C 0.786 175.580 174.700 0.156 0.000 1.093 118 T CA -0.058 62.149 62.100 0.178 0.000 1.002 118 T CB 1.665 70.687 68.868 0.257 0.000 1.127 118 T HN 0.983 nan 8.240 nan 0.000 0.488 119 T N -0.392 114.247 114.554 0.142 0.000 3.044 119 T HA 0.290 4.641 4.350 0.001 0.000 0.260 119 T C 0.710 175.438 174.700 0.048 0.000 1.019 119 T CA -0.161 61.989 62.100 0.083 0.000 0.921 119 T CB -0.320 68.581 68.868 0.056 0.000 1.053 119 T HN 0.663 nan 8.240 nan 0.000 0.533 120 H N 1.999 121.110 119.070 0.068 0.000 2.998 120 H HA 0.431 4.988 4.556 0.001 0.000 0.353 120 H C 0.072 175.454 175.328 0.089 0.000 1.099 120 H CA 0.904 57.006 56.048 0.090 0.000 1.393 120 H CB 0.580 30.377 29.762 0.057 0.000 1.343 120 H HN 0.520 nan 8.280 nan 0.000 0.609 121 A N 1.490 124.452 122.820 0.236 0.000 2.356 121 A HA 0.666 4.986 4.320 0.001 0.000 0.310 121 A C -0.865 176.846 177.584 0.212 0.000 1.075 121 A CA -0.155 51.981 52.037 0.164 0.000 0.746 121 A CB 1.322 20.375 19.000 0.089 0.000 1.221 121 A HN 0.764 nan 8.150 nan 0.000 0.443 122 A N 2.367 125.271 122.820 0.140 0.000 2.422 122 A HA 0.843 5.164 4.320 0.001 0.000 0.302 122 A C -0.473 177.155 177.584 0.074 0.000 1.041 122 A CA -0.576 51.528 52.037 0.112 0.000 0.708 122 A CB 1.337 20.366 19.000 0.048 0.000 1.257 122 A HN 0.858 nan 8.150 nan 0.000 0.414 123 R N 1.256 121.795 120.500 0.066 0.000 2.621 123 R HA 0.470 4.811 4.340 0.001 0.000 0.292 123 R C -0.563 175.763 176.300 0.043 0.000 0.969 123 R CA -0.776 55.354 56.100 0.051 0.000 0.887 123 R CB 1.669 31.997 30.300 0.047 0.000 1.180 123 R HN 0.867 nan 8.270 nan 0.000 0.450 124 R N 1.981 122.503 120.500 0.037 0.000 2.347 124 R HA 0.017 4.358 4.340 0.001 0.000 0.304 124 R C -1.063 175.254 176.300 0.029 0.000 1.072 124 R CA 0.184 56.304 56.100 0.032 0.000 0.980 124 R CB 0.511 30.828 30.300 0.029 0.000 0.986 124 R HN 0.461 nan 8.270 nan 0.000 0.448 125 D N 3.749 124.167 120.400 0.029 0.000 2.438 125 D HA 0.312 4.953 4.640 0.001 0.000 0.257 125 D C 0.692 177.005 176.300 0.022 0.000 1.148 125 D CA 0.806 54.821 54.000 0.025 0.000 0.902 125 D CB 0.913 41.729 40.800 0.026 0.000 1.062 125 D HN 0.730 nan 8.370 nan 0.000 0.518 126 G N 4.093 112.904 108.800 0.018 0.000 2.677 126 G HA2 -0.410 3.551 3.960 0.001 0.000 0.321 126 G HA3 -0.410 3.551 3.960 0.001 0.000 0.321 126 G C 0.994 175.905 174.900 0.019 0.000 1.181 126 G CA 0.353 45.463 45.100 0.016 0.000 0.965 126 G HN 0.522 nan 8.290 nan 0.000 0.548 127 N N 1.020 119.732 118.700 0.021 0.000 2.236 127 N HA 0.255 4.995 4.740 0.001 0.000 0.196 127 N C 0.718 176.246 175.510 0.031 0.000 1.114 127 N CA 1.079 54.143 53.050 0.024 0.000 0.859 127 N CB 0.878 39.378 38.487 0.021 0.000 0.982 127 N HN 0.956 nan 8.380 nan 0.000 0.493 128 V N -1.209 118.724 119.914 0.032 0.000 2.881 128 V HA 0.566 4.687 4.120 0.001 0.000 0.316 128 V C 0.051 176.169 176.094 0.041 0.000 1.070 128 V CA -1.032 61.292 62.300 0.040 0.000 0.976 128 V CB 2.146 33.994 31.823 0.042 0.000 1.038 128 V HN -0.207 nan 8.190 nan 0.000 0.446 129 I N 3.311 123.910 120.570 0.047 0.000 2.331 129 I HA 0.474 4.645 4.170 0.001 0.000 0.292 129 I C -0.032 176.118 176.117 0.055 0.000 0.998 129 I CA -0.612 60.715 61.300 0.045 0.000 1.267 129 I CB 1.149 39.170 38.000 0.034 0.000 1.386 129 I HN 0.580 nan 8.210 nan 0.000 0.476 130 I N 5.454 126.060 120.570 0.060 0.000 2.336 130 I HA 0.196 4.367 4.170 0.001 0.000 0.292 130 I C 0.683 176.875 176.117 0.124 0.000 0.991 130 I CA -0.530 60.817 61.300 0.078 0.000 1.227 130 I CB 0.746 38.781 38.000 0.058 0.000 1.366 130 I HN 0.500 nan 8.210 nan 0.000 0.466 131 H N 6.227 125.300 119.070 0.005 0.000 3.089 131 H HA 0.144 4.701 4.556 0.002 0.000 0.262 131 H C 0.453 175.787 175.328 0.011 0.000 1.160 131 H CA -0.470 55.580 56.048 0.003 0.000 1.482 131 H CB 1.028 30.781 29.762 -0.015 0.000 1.511 131 H HN 0.532 nan 8.280 nan 0.000 0.483 132 V N 4.489 124.468 119.914 0.109 0.000 2.446 132 V HA 0.066 4.187 4.120 0.001 0.000 0.244 132 V C 1.006 177.041 176.094 -0.099 0.000 1.039 132 V CA 1.456 63.757 62.300 0.002 0.000 1.045 132 V CB -0.048 31.798 31.823 0.038 0.000 0.681 132 V HN 0.816 nan 8.190 nan 0.000 0.459 133 A N -0.402 122.357 122.820 -0.101 0.000 2.539 133 A HA 0.660 4.981 4.320 0.001 0.000 0.296 133 A C -0.805 176.656 177.584 -0.206 0.000 1.073 133 A CA -0.723 51.212 52.037 -0.169 0.000 0.700 133 A CB 1.003 19.957 19.000 -0.076 0.000 1.296 133 A HN 0.354 nan 8.150 nan 0.000 0.405 134 N N -0.536 117.995 118.700 -0.282 0.000 2.408 134 N HA 0.693 5.434 4.740 0.001 0.000 0.260 134 N C 0.416 175.582 175.510 -0.574 0.000 1.242 134 N CA 0.820 53.643 53.050 -0.377 0.000 0.959 134 N CB 1.172 39.521 38.487 -0.230 0.000 1.201 134 N HN 1.069 nan 8.380 nan 0.000 0.511 135 G N -0.906 107.280 108.800 -1.023 0.000 2.494 135 G HA2 0.415 4.375 3.960 0.001 0.000 0.308 135 G HA3 0.415 4.375 3.960 0.001 0.000 0.308 135 G C -1.805 172.896 174.900 -0.332 0.000 1.263 135 G CA -0.627 44.158 45.100 -0.524 0.000 0.840 135 G HN 0.522 nan 8.290 nan 0.000 0.479 136 I N 0.069 120.572 120.570 -0.111 0.000 2.646 136 I HA 0.694 4.865 4.170 0.001 0.000 0.299 136 I C -0.763 175.349 176.117 -0.007 0.000 1.036 136 I CA -0.679 60.580 61.300 -0.069 0.000 1.074 136 I CB 2.397 40.304 38.000 -0.155 0.000 1.258 136 I HN 0.455 nan 8.210 nan 0.000 0.430 137 T N 4.610 119.163 114.554 -0.002 0.000 2.791 137 T HA 0.424 4.775 4.350 0.001 0.000 0.288 137 T C -0.977 173.685 174.700 -0.063 0.000 0.999 137 T CA -0.315 61.829 62.100 0.073 0.000 0.952 137 T CB 0.425 69.453 68.868 0.267 0.000 0.938 137 T HN 0.462 nan 8.240 nan 0.000 0.444 138 H N 2.612 121.748 119.070 0.109 0.000 2.489 138 H HA 0.664 5.221 4.556 0.001 0.000 0.322 138 H C 0.340 175.690 175.328 0.037 0.000 1.091 138 H CA -0.721 55.395 56.048 0.113 0.000 1.291 138 H CB 0.828 30.698 29.762 0.180 0.000 1.436 138 H HN 0.608 nan 8.280 nan 0.000 0.480 139 I N 0.102 120.725 120.570 0.087 0.000 2.828 139 I HA 0.948 5.118 4.170 0.001 0.000 0.302 139 I C -0.281 175.626 176.117 -0.350 0.000 1.101 139 I CA -0.788 60.480 61.300 -0.053 0.000 1.031 139 I CB 2.525 40.536 38.000 0.019 0.000 1.231 139 I HN 0.709 nan 8.210 nan 0.000 0.427 140 G N 3.211 111.727 108.800 -0.472 0.000 2.554 140 G HA2 0.589 4.549 3.960 0.001 0.000 0.306 140 G HA3 0.589 4.549 3.960 0.001 0.000 0.306 140 G C -3.426 171.210 174.900 -0.439 0.000 1.320 140 G CA -1.130 43.393 45.100 -0.962 0.000 0.800 140 G HN 0.449 nan 8.290 nan 0.000 0.481 141 P HA 0.368 nan 4.420 nan 0.000 0.271 141 P C 0.590 177.865 177.300 -0.042 0.000 1.216 141 P CA 0.426 63.523 63.100 -0.006 0.000 0.776 141 P CB 1.537 33.301 31.700 0.107 0.000 0.881 142 A N 4.197 127.003 122.820 -0.023 0.000 1.970 142 A HA 0.007 4.328 4.320 0.001 0.000 0.216 142 A C 0.850 178.437 177.584 0.005 0.000 1.170 142 A CA 1.280 53.299 52.037 -0.031 0.000 0.645 142 A CB -0.213 18.765 19.000 -0.037 0.000 0.816 142 A HN 0.520 nan 8.150 nan 0.000 0.447 143 R N -2.722 117.795 120.500 0.028 0.000 2.817 143 R HA 0.393 4.734 4.340 0.001 0.000 0.268 143 R C 0.312 176.650 176.300 0.063 0.000 1.027 143 R CA -0.838 55.289 56.100 0.045 0.000 0.928 143 R CB 0.553 30.877 30.300 0.039 0.000 1.228 143 R HN 0.044 nan 8.270 nan 0.000 0.469 144 Q N 1.104 120.942 119.800 0.064 0.000 2.077 144 Q HA -0.257 4.084 4.340 0.001 0.000 0.206 144 Q C 1.901 177.947 176.000 0.077 0.000 0.989 144 Q CA 2.023 57.867 55.803 0.069 0.000 0.853 144 Q CB -0.147 28.627 28.738 0.059 0.000 0.907 144 Q HN 0.556 nan 8.270 nan 0.000 0.418 145 Q N 0.667 120.510 119.800 0.072 0.000 2.369 145 Q HA -0.041 4.300 4.340 0.001 0.000 0.206 145 Q C -0.580 175.487 176.000 0.111 0.000 0.963 145 Q CA 0.708 56.559 55.803 0.079 0.000 0.894 145 Q CB -0.026 28.750 28.738 0.062 0.000 0.965 145 Q HN 0.329 nan 8.270 nan 0.000 0.475 146 D N 1.769 122.242 120.400 0.122 0.000 2.351 146 D HA 0.295 4.935 4.640 0.001 0.000 0.251 146 D C 0.181 176.647 176.300 0.276 0.000 1.137 146 D CA 0.443 54.554 54.000 0.185 0.000 0.879 146 D CB 1.306 42.182 40.800 0.126 0.000 1.181 146 D HN 0.274 nan 8.370 nan 0.000 0.448 147 G N 0.732 109.778 108.800 0.410 0.000 2.782 147 G HA2 0.145 4.106 3.960 0.001 0.000 0.201 147 G HA3 0.145 4.106 3.960 0.001 0.000 0.201 147 G C -0.585 174.529 174.900 0.357 0.000 1.374 147 G CA -0.369 44.911 45.100 0.300 0.000 1.039 147 G HN 0.387 nan 8.290 nan 0.000 0.576 148 D N -0.794 119.616 120.400 0.017 0.000 2.339 148 D HA 0.280 4.921 4.640 0.001 0.000 0.241 148 D C -0.896 175.012 176.300 -0.654 0.000 1.183 148 D CA -0.204 53.683 54.000 -0.188 0.000 0.859 148 D CB 0.296 40.984 40.800 -0.187 0.000 1.067 148 D HN 0.210 nan 8.370 nan 0.000 0.484 149 Y N 1.704 121.549 120.300 -0.759 0.000 2.713 149 Y HA 0.106 4.657 4.550 0.001 0.000 0.269 149 Y C 2.063 177.176 175.900 -1.311 0.000 1.106 149 Y CA -0.288 57.348 58.100 -0.773 0.000 1.174 149 Y CB 0.131 38.351 38.460 -0.400 0.000 1.186 149 Y HN 0.434 nan 8.280 nan 0.000 0.555 150 S N -0.787 113.967 115.700 -1.577 0.000 2.419 150 S HA -0.339 4.132 4.470 0.001 0.000 0.235 150 S C 1.929 176.220 174.600 -0.516 0.000 1.019 150 S CA 1.693 59.137 58.200 -1.260 0.000 0.982 150 S CB -1.074 61.459 63.200 -1.112 0.000 0.789 150 S HN 0.694 nan 8.310 nan 0.000 0.490 151 Y N 1.646 121.731 120.300 -0.359 0.000 2.241 151 Y HA -0.036 4.515 4.550 0.001 0.000 0.286 151 Y C 1.904 177.747 175.900 -0.094 0.000 1.166 151 Y CA 0.811 58.803 58.100 -0.179 0.000 1.203 151 Y CB -0.818 37.551 38.460 -0.151 0.000 0.977 151 Y HN 0.209 nan 8.280 nan 0.000 0.529 152 L N 0.496 121.286 121.223 -0.721 0.000 2.046 152 L HA -0.178 4.163 4.340 0.001 0.000 0.208 152 L C 2.971 179.765 176.870 -0.128 0.000 1.077 152 L CA 1.176 55.768 54.840 -0.412 0.000 0.747 152 L CB -0.898 40.894 42.059 -0.445 0.000 0.896 152 L HN 0.473 nan 8.230 nan 0.000 0.432 153 A N 0.068 122.840 122.820 -0.080 0.000 1.883 153 A HA -0.268 4.053 4.320 0.001 0.000 0.217 153 A C 1.907 179.511 177.584 0.033 0.000 1.186 153 A CA 2.133 54.192 52.037 0.037 0.000 0.624 153 A CB -0.643 18.427 19.000 0.117 0.000 0.822 153 A HN 0.402 nan 8.150 nan 0.000 0.444 154 D N 0.088 120.495 120.400 0.011 0.000 2.116 154 D HA -0.166 4.475 4.640 0.001 0.000 0.193 154 D C 1.878 178.213 176.300 0.058 0.000 0.998 154 D CA 1.551 55.573 54.000 0.036 0.000 0.836 154 D CB -0.434 40.388 40.800 0.036 0.000 0.951 154 D HN 0.561 nan 8.370 nan 0.000 0.449 155 I N 0.513 121.121 120.570 0.064 0.000 2.202 155 I HA -0.203 3.967 4.170 0.001 0.000 0.242 155 I C 2.403 178.563 176.117 0.073 0.000 1.091 155 I CA 0.670 62.020 61.300 0.084 0.000 1.368 155 I CB -0.153 37.904 38.000 0.094 0.000 1.058 155 I HN -0.056 nan 8.210 nan 0.000 0.410 156 L N 0.091 121.354 121.223 0.066 0.000 2.275 156 L HA -0.183 4.157 4.340 0.001 0.000 0.215 156 L C 2.543 179.497 176.870 0.140 0.000 1.119 156 L CA 0.715 55.637 54.840 0.137 0.000 0.790 156 L CB -0.532 41.630 42.059 0.172 0.000 0.919 156 L HN 0.277 nan 8.230 nan 0.000 0.443 157 Q N 0.615 120.473 119.800 0.096 0.000 2.170 157 Q HA -0.189 4.152 4.340 0.001 0.000 0.203 157 Q C 2.094 178.128 176.000 0.058 0.000 0.976 157 Q CA 2.212 58.058 55.803 0.071 0.000 0.858 157 Q CB -0.278 28.493 28.738 0.056 0.000 0.907 157 Q HN 0.543 nan 8.270 nan 0.000 0.433 158 T N -3.883 110.713 114.554 0.070 0.000 3.113 158 T HA 0.104 4.454 4.350 0.001 0.000 0.256 158 T C 1.448 176.188 174.700 0.066 0.000 1.131 158 T CA 0.680 62.821 62.100 0.069 0.000 1.074 158 T CB 0.124 69.046 68.868 0.091 0.000 0.944 158 T HN 0.053 nan 8.240 nan 0.000 0.516 159 V N 0.112 120.061 119.914 0.059 0.000 2.602 159 V HA 0.462 4.582 4.120 0.001 0.000 0.235 159 V C 0.596 176.626 176.094 -0.106 0.000 1.087 159 V CA 0.286 62.601 62.300 0.026 0.000 1.117 159 V CB 0.244 32.117 31.823 0.083 0.000 0.820 159 V HN 0.453 nan 8.190 nan 0.000 0.490 160 L N 3.019 124.137 121.223 -0.174 0.000 2.470 160 L HA 0.511 4.852 4.340 0.001 0.000 0.256 160 L C -2.657 174.120 176.870 -0.154 0.000 1.357 160 L CA -1.800 52.809 54.840 -0.385 0.000 0.902 160 L CB 1.316 42.703 42.059 -1.120 0.000 1.121 160 L HN 0.078 nan 8.230 nan 0.000 0.507 161 P HA 0.097 nan 4.420 nan 0.000 0.269 161 P C -0.916 176.460 177.300 0.127 0.000 1.215 161 P CA 0.060 63.189 63.100 0.049 0.000 0.780 161 P CB 0.997 32.716 31.700 0.031 0.000 0.898 162 D N 0.219 120.671 120.400 0.086 0.000 2.277 162 D HA 0.403 5.044 4.640 0.001 0.000 0.250 162 D C -0.486 175.843 176.300 0.048 0.000 1.032 162 D CA -0.262 53.763 54.000 0.041 0.000 0.947 162 D CB 1.875 42.674 40.800 -0.003 0.000 1.159 162 D HN 0.041 nan 8.370 nan 0.000 0.460 163 V N 0.603 120.541 119.914 0.039 0.000 2.686 163 V HA 0.621 4.741 4.120 0.001 0.000 0.306 163 V C -0.468 175.627 176.094 0.003 0.000 1.065 163 V CA -0.812 61.514 62.300 0.045 0.000 0.894 163 V CB 1.704 33.599 31.823 0.121 0.000 1.004 163 V HN 0.689 nan 8.190 nan 0.000 0.424 164 A N 4.700 127.487 122.820 -0.054 0.000 2.330 164 A HA 0.689 5.010 4.320 0.001 0.000 0.313 164 A C -0.948 176.544 177.584 -0.153 0.000 1.124 164 A CA -0.546 51.439 52.037 -0.086 0.000 0.774 164 A CB 1.246 20.198 19.000 -0.080 0.000 1.198 164 A HN 0.960 nan 8.150 nan 0.000 0.465 165 W N 4.709 125.837 121.300 -0.286 0.000 2.272 165 W HA 0.437 5.098 4.660 0.001 0.000 0.318 165 W C -1.321 174.928 176.519 -0.450 0.000 1.255 165 W CA 0.405 57.596 57.345 -0.256 0.000 1.200 165 W CB 0.596 29.984 29.460 -0.119 0.000 1.170 165 W HN 0.666 nan 8.180 nan 0.000 0.549 166 H N 5.171 123.747 119.070 -0.822 0.000 2.667 166 H HA 0.122 4.679 4.556 0.001 0.000 0.353 166 H C 0.851 175.686 175.328 -0.821 0.000 1.072 166 H CA -0.657 55.056 56.048 -0.558 0.000 1.214 166 H CB 1.590 31.166 29.762 -0.309 0.000 1.600 166 H HN 0.450 nan 8.280 nan 0.000 0.527 167 N N 1.252 119.854 118.700 -0.164 0.000 2.289 167 N HA -0.128 4.612 4.740 0.001 0.000 0.184 167 N C 0.151 175.640 175.510 -0.034 0.000 1.016 167 N CA 0.892 53.959 53.050 0.029 0.000 0.872 167 N CB 0.413 39.021 38.487 0.201 0.000 0.973 167 N HN 0.507 nan 8.380 nan 0.000 0.433 168 N N 0.359 119.029 118.700 -0.051 0.000 2.504 168 N HA 0.119 4.860 4.740 0.001 0.000 0.280 168 N C -0.276 175.182 175.510 -0.086 0.000 1.052 168 N CA -0.310 52.717 53.050 -0.037 0.000 0.887 168 N CB 1.339 39.843 38.487 0.027 0.000 1.323 168 N HN -0.145 nan 8.380 nan 0.000 0.509 169 I N 3.902 124.401 120.570 -0.118 0.000 3.793 169 I HA 0.206 4.376 4.170 0.001 0.000 0.315 169 I C 1.877 177.912 176.117 -0.137 0.000 1.275 169 I CA 0.384 61.591 61.300 -0.155 0.000 1.214 169 I CB 0.004 37.898 38.000 -0.176 0.000 1.018 169 I HN 0.467 nan 8.210 nan 0.000 0.439 170 R N 0.109 120.575 120.500 -0.055 0.000 2.115 170 R HA -0.011 4.330 4.340 0.001 0.000 0.226 170 R C 2.332 178.568 176.300 -0.107 0.000 1.100 170 R CA 1.220 57.305 56.100 -0.024 0.000 0.980 170 R CB -0.379 30.024 30.300 0.172 0.000 0.875 170 R HN 0.420 nan 8.270 nan 0.000 0.445 171 A N 1.120 123.831 122.820 -0.180 0.000 1.883 171 A HA -0.252 4.069 4.320 0.001 0.000 0.217 171 A C 2.037 179.521 177.584 -0.166 0.000 1.186 171 A CA 1.823 53.732 52.037 -0.213 0.000 0.624 171 A CB -0.438 18.486 19.000 -0.127 0.000 0.822 171 A HN 0.274 nan 8.150 nan 0.000 0.444 172 E N 0.444 120.499 120.200 -0.242 0.000 2.058 172 E HA -0.170 4.181 4.350 0.001 0.000 0.194 172 E C 1.822 178.322 176.600 -0.167 0.000 0.997 172 E CA 1.627 57.864 56.400 -0.271 0.000 0.801 172 E CB -0.529 28.941 29.700 -0.384 0.000 0.746 172 E HN 0.599 nan 8.360 nan 0.000 0.450 173 L N -1.110 120.004 121.223 -0.180 0.000 2.012 173 L HA -0.155 4.186 4.340 0.001 0.000 0.210 173 L C 2.467 179.216 176.870 -0.201 0.000 1.073 173 L CA 1.634 56.333 54.840 -0.235 0.000 0.748 173 L CB -0.668 41.177 42.059 -0.356 0.000 0.891 173 L HN 0.268 nan 8.230 nan 0.000 0.431 174 W N 0.659 121.877 121.300 -0.136 0.000 2.358 174 W HA -0.187 4.474 4.660 0.001 0.000 0.303 174 W C 2.956 179.451 176.519 -0.041 0.000 1.208 174 W CA 1.363 58.659 57.345 -0.081 0.000 1.274 174 W CB -0.128 29.237 29.460 -0.158 0.000 1.138 174 W HN 0.142 nan 8.180 nan 0.000 0.515 175 R N 0.694 121.277 120.500 0.138 0.000 2.092 175 R HA -0.117 4.223 4.340 0.001 0.000 0.231 175 R C 1.887 178.312 176.300 0.209 0.000 1.119 175 R CA 1.290 57.446 56.100 0.093 0.000 0.970 175 R CB -0.456 29.756 30.300 -0.148 0.000 0.864 175 R HN -0.093 nan 8.270 nan 0.000 0.440 176 K N 0.915 121.392 120.400 0.129 0.000 2.097 176 K HA -0.113 4.208 4.320 0.001 0.000 0.205 176 K C 2.054 178.720 176.600 0.109 0.000 1.050 176 K CA 0.888 57.261 56.287 0.144 0.000 0.938 176 K CB -0.478 32.056 32.500 0.057 0.000 0.718 176 K HN 0.229 nan 8.250 nan 0.000 0.442 177 L N 1.037 122.305 121.223 0.076 0.000 2.056 177 L HA -0.103 4.238 4.340 0.001 0.000 0.207 177 L C 2.195 179.161 176.870 0.160 0.000 1.078 177 L CA 1.796 56.684 54.840 0.080 0.000 0.749 177 L CB -0.669 41.398 42.059 0.015 0.000 0.901 177 L HN 0.144 nan 8.230 nan 0.000 0.433 178 A N -1.081 121.870 122.820 0.219 0.000 1.873 178 A HA -0.249 4.071 4.320 0.001 0.000 0.218 178 A C 2.442 180.113 177.584 0.145 0.000 1.193 178 A CA 2.285 54.444 52.037 0.204 0.000 0.629 178 A CB -1.427 17.708 19.000 0.225 0.000 0.826 178 A HN 0.366 nan 8.150 nan 0.000 0.447 179 V N 0.381 120.380 119.914 0.141 0.000 2.427 179 V HA -0.254 3.866 4.120 0.001 0.000 0.248 179 V C 1.981 178.092 176.094 0.029 0.000 1.051 179 V CA 2.786 65.107 62.300 0.035 0.000 1.048 179 V CB -0.923 30.833 31.823 -0.113 0.000 0.666 179 V HN 0.695 nan 8.190 nan 0.000 0.456 180 N N -0.791 117.944 118.700 0.057 0.000 2.188 180 N HA -0.155 4.586 4.740 0.001 0.000 0.184 180 N C 1.772 177.315 175.510 0.055 0.000 1.018 180 N CA 1.760 54.840 53.050 0.050 0.000 0.858 180 N CB -0.448 38.076 38.487 0.061 0.000 0.989 180 N HN 0.513 nan 8.380 nan 0.000 0.426 181 C N -0.356 118.991 119.300 0.079 0.000 2.410 181 C HA -0.029 4.432 4.460 0.001 0.000 0.281 181 C C 2.517 177.530 174.990 0.039 0.000 1.318 181 C CA 0.412 59.475 59.018 0.076 0.000 1.776 181 C CB -0.923 26.882 27.740 0.108 0.000 1.942 181 C HN 0.266 nan 8.230 nan 0.000 0.508 182 V N 0.395 120.326 119.914 0.029 0.000 2.341 182 V HA -0.063 4.057 4.120 0.001 0.000 0.240 182 V C 2.125 178.202 176.094 -0.027 0.000 1.035 182 V CA 1.698 64.000 62.300 0.003 0.000 1.033 182 V CB -0.408 31.426 31.823 0.018 0.000 0.678 182 V HN 0.438 nan 8.190 nan 0.000 0.464 183 I N 0.228 120.789 120.570 -0.015 0.000 2.333 183 I HA -0.134 4.037 4.170 0.001 0.000 0.246 183 I C 2.419 178.518 176.117 -0.030 0.000 1.106 183 I CA 1.081 62.368 61.300 -0.020 0.000 1.411 183 I CB -0.499 37.492 38.000 -0.014 0.000 1.082 183 I HN 0.335 nan 8.210 nan 0.000 0.420 184 N N 1.428 120.119 118.700 -0.016 0.000 2.039 184 N HA -0.126 4.615 4.740 0.001 0.000 0.193 184 N C -0.771 174.708 175.510 -0.052 0.000 1.044 184 N CA 1.772 54.813 53.050 -0.014 0.000 0.847 184 N CB -1.666 36.829 38.487 0.014 0.000 1.030 184 N HN 0.249 nan 8.380 nan 0.000 0.422 185 P HA -0.084 nan 4.420 nan 0.000 0.217 185 P C 1.787 178.943 177.300 -0.240 0.000 1.150 185 P CA 1.052 64.079 63.100 -0.122 0.000 0.832 185 P CB -0.053 31.591 31.700 -0.093 0.000 0.787 186 L N -0.217 120.826 121.223 -0.299 0.000 2.093 186 L HA -0.104 4.237 4.340 0.001 0.000 0.208 186 L C 2.803 179.431 176.870 -0.403 0.000 1.085 186 L CA 2.259 56.749 54.840 -0.584 0.000 0.755 186 L CB -1.607 40.111 42.059 -0.568 0.000 0.904 186 L HN 0.132 nan 8.230 nan 0.000 0.435 187 T N -2.820 111.650 114.554 -0.141 0.000 2.857 187 T HA -0.046 4.305 4.350 0.001 0.000 0.266 187 T C 1.964 176.658 174.700 -0.010 0.000 1.048 187 T CA 0.790 62.887 62.100 -0.005 0.000 1.139 187 T CB -0.298 68.586 68.868 0.026 0.000 0.874 187 T HN 0.274 nan 8.240 nan 0.000 0.455 188 A N 1.258 124.044 122.820 -0.057 0.000 1.933 188 A HA 0.151 4.472 4.320 0.001 0.000 0.218 188 A C 2.344 179.897 177.584 -0.051 0.000 1.175 188 A CA 1.154 53.170 52.037 -0.036 0.000 0.628 188 A CB -0.785 18.187 19.000 -0.046 0.000 0.814 188 A HN 0.578 nan 8.150 nan 0.000 0.444 189 I N -2.264 118.214 120.570 -0.154 0.000 2.233 189 I HA -0.187 3.983 4.170 0.001 0.000 0.243 189 I C 1.980 178.087 176.117 -0.017 0.000 1.093 189 I CA 0.775 61.963 61.300 -0.186 0.000 1.380 189 I CB -0.165 37.567 38.000 -0.446 0.000 1.067 189 I HN 0.470 nan 8.210 nan 0.000 0.413 190 W N 0.666 121.949 121.300 -0.029 0.000 3.256 190 W HA 0.126 4.786 4.660 0.002 0.000 0.269 190 W C 0.853 177.370 176.519 -0.003 0.000 1.310 190 W CA -0.081 57.249 57.345 -0.025 0.000 1.673 190 W CB -1.426 27.996 29.460 -0.065 0.000 1.115 190 W HN 0.275 nan 8.180 nan 0.000 0.686 191 N N 0.666 119.477 118.700 0.185 0.000 2.705 191 N HA -0.218 4.523 4.740 0.001 0.000 0.255 191 N C -0.578 175.007 175.510 0.125 0.000 1.008 191 N CA 1.172 54.295 53.050 0.123 0.000 0.742 191 N CB -1.373 37.173 38.487 0.100 0.000 0.906 191 N HN 0.130 nan 8.380 nan 0.000 0.541 192 C N -2.392 116.995 119.300 0.145 0.000 2.779 192 C HA 0.892 5.353 4.460 0.001 0.000 0.314 192 C C -2.400 172.649 174.990 0.099 0.000 1.231 192 C CA -2.179 56.917 59.018 0.130 0.000 1.652 192 C CB 1.419 29.263 27.740 0.173 0.000 2.198 192 C HN 0.290 nan 8.230 nan 0.000 0.483 193 P HA 0.227 nan 4.420 nan 0.000 0.269 193 P C 0.445 177.783 177.300 0.064 0.000 1.215 193 P CA 0.187 63.323 63.100 0.059 0.000 0.780 193 P CB 0.610 32.339 31.700 0.048 0.000 0.898 194 N N 1.540 120.267 118.700 0.044 0.000 2.091 194 N HA -0.168 4.573 4.740 0.001 0.000 0.193 194 N C 1.996 177.526 175.510 0.034 0.000 1.021 194 N CA 2.125 55.197 53.050 0.037 0.000 0.862 194 N CB -1.208 37.288 38.487 0.014 0.000 1.018 194 N HN 0.618 nan 8.380 nan 0.000 0.429 195 G N 0.345 109.156 108.800 0.017 0.000 2.470 195 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 195 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 195 G C 1.475 176.348 174.900 -0.044 0.000 1.121 195 G CA 0.877 45.967 45.100 -0.016 0.000 0.766 195 G HN 0.373 nan 8.290 nan 0.000 0.553 196 E N 0.956 121.175 120.200 0.032 0.000 2.118 196 E HA -0.125 4.226 4.350 0.001 0.000 0.195 196 E C 2.372 179.066 176.600 0.157 0.000 0.992 196 E CA 0.722 57.179 56.400 0.095 0.000 0.804 196 E CB -0.512 29.287 29.700 0.166 0.000 0.741 196 E HN 0.457 nan 8.360 nan 0.000 0.458 197 L N 0.059 121.386 121.223 0.174 0.000 2.349 197 L HA -0.122 4.219 4.340 0.001 0.000 0.220 197 L C 2.496 179.476 176.870 0.183 0.000 1.130 197 L CA 0.810 55.808 54.840 0.263 0.000 0.791 197 L CB -0.601 41.564 42.059 0.177 0.000 0.918 197 L HN 0.110 nan 8.230 nan 0.000 0.444 198 R N -0.173 120.312 120.500 -0.026 0.000 2.193 198 R HA -0.113 4.228 4.340 0.001 0.000 0.229 198 R C 1.731 177.952 176.300 -0.131 0.000 1.110 198 R CA 0.884 56.915 56.100 -0.114 0.000 0.988 198 R CB -0.313 29.854 30.300 -0.223 0.000 0.871 198 R HN 0.520 nan 8.270 nan 0.000 0.458 199 H N -1.035 118.060 119.070 0.042 0.000 2.556 199 H HA 0.070 4.626 4.556 0.000 0.000 0.268 199 H C 0.153 175.239 175.328 -0.403 0.000 0.996 199 H CA 0.542 56.478 56.048 -0.188 0.000 1.157 199 H CB 0.153 29.733 29.762 -0.303 0.000 1.355 199 H HN 0.257 nan 8.280 nan 0.000 0.597 200 H N 0.482 119.611 119.070 0.099 0.000 2.551 200 H HA 0.122 4.678 4.556 0.001 0.000 0.238 200 H C -1.603 173.801 175.328 0.126 0.000 1.345 200 H CA -1.374 54.752 56.048 0.129 0.000 1.105 200 H CB 1.151 31.065 29.762 0.252 0.000 1.805 200 H HN 0.275 nan 8.280 nan 0.000 0.553 201 P HA -0.155 nan 4.420 nan 0.000 0.218 201 P C 1.471 178.835 177.300 0.107 0.000 1.149 201 P CA 0.980 64.144 63.100 0.107 0.000 0.817 201 P CB 0.577 32.315 31.700 0.063 0.000 0.785 202 Q N 0.268 120.132 119.800 0.108 0.000 2.046 202 Q HA -0.175 4.166 4.340 0.001 0.000 0.200 202 Q C 2.236 178.305 176.000 0.116 0.000 0.975 202 Q CA 1.433 57.294 55.803 0.096 0.000 0.836 202 Q CB -0.707 28.081 28.738 0.084 0.000 0.896 202 Q HN 0.295 nan 8.270 nan 0.000 0.428 203 E N 1.240 121.542 120.200 0.171 0.000 2.051 203 E HA -0.125 4.226 4.350 0.001 0.000 0.192 203 E C 1.976 178.651 176.600 0.126 0.000 0.991 203 E CA 0.974 57.477 56.400 0.172 0.000 0.799 203 E CB -0.364 29.505 29.700 0.282 0.000 0.748 203 E HN 0.324 nan 8.360 nan 0.000 0.449 204 I N -0.026 120.630 120.570 0.143 0.000 2.118 204 I HA -0.317 3.853 4.170 0.001 0.000 0.241 204 I C 2.477 178.640 176.117 0.077 0.000 1.070 204 I CA 1.633 62.994 61.300 0.100 0.000 1.327 204 I CB -0.345 37.718 38.000 0.103 0.000 1.034 204 I HN 0.277 nan 8.210 nan 0.000 0.405 205 M N 0.379 120.025 119.600 0.077 0.000 2.229 205 M HA -0.226 4.255 4.480 0.001 0.000 0.264 205 M C 2.221 178.552 176.300 0.053 0.000 1.063 205 M CA 1.753 57.089 55.300 0.060 0.000 1.114 205 M CB -0.515 32.118 32.600 0.055 0.000 1.387 205 M HN 0.148 nan 8.290 nan 0.000 0.420 206 Q N -0.087 119.748 119.800 0.057 0.000 2.050 206 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 206 Q C 1.976 178.001 176.000 0.042 0.000 0.980 206 Q CA 2.202 58.034 55.803 0.048 0.000 0.840 206 Q CB -0.253 28.518 28.738 0.054 0.000 0.898 206 Q HN 0.652 nan 8.270 nan 0.000 0.424 207 I N -0.049 120.549 120.570 0.046 0.000 2.163 207 I HA -0.367 3.804 4.170 0.001 0.000 0.243 207 I C 2.484 178.631 176.117 0.049 0.000 1.085 207 I CA 0.843 62.169 61.300 0.044 0.000 1.347 207 I CB -0.404 37.620 38.000 0.040 0.000 1.044 207 I HN 0.378 nan 8.210 nan 0.000 0.408 208 C N 0.728 120.059 119.300 0.053 0.000 2.425 208 C HA -0.138 4.323 4.460 0.001 0.000 0.277 208 C C 2.658 177.671 174.990 0.038 0.000 1.280 208 C CA 0.757 59.808 59.018 0.055 0.000 1.744 208 C CB -1.100 26.675 27.740 0.058 0.000 1.989 208 C HN 0.500 nan 8.230 nan 0.000 0.491 209 E N 0.716 120.934 120.200 0.030 0.000 2.070 209 E HA -0.237 4.114 4.350 0.001 0.000 0.197 209 E C 2.090 178.694 176.600 0.006 0.000 1.004 209 E CA 1.490 57.899 56.400 0.015 0.000 0.805 209 E CB -0.193 29.517 29.700 0.016 0.000 0.744 209 E HN 0.686 nan 8.360 nan 0.000 0.451 210 E N 0.178 120.387 120.200 0.015 0.000 2.047 210 E HA -0.155 4.195 4.350 0.001 0.000 0.191 210 E C 2.272 178.879 176.600 0.013 0.000 0.987 210 E CA 1.205 57.611 56.400 0.011 0.000 0.799 210 E CB 0.028 29.740 29.700 0.020 0.000 0.752 210 E HN 0.074 nan 8.360 nan 0.000 0.449 211 V N 1.533 121.470 119.914 0.037 0.000 2.343 211 V HA -0.275 3.845 4.120 0.001 0.000 0.247 211 V C 2.355 178.444 176.094 -0.009 0.000 1.051 211 V CA 1.845 64.179 62.300 0.057 0.000 1.036 211 V CB -0.769 31.122 31.823 0.113 0.000 0.654 211 V HN 0.311 nan 8.190 nan 0.000 0.451 212 A N 0.017 122.828 122.820 -0.015 0.000 1.933 212 A HA -0.100 4.221 4.320 0.001 0.000 0.218 212 A C 2.428 179.952 177.584 -0.100 0.000 1.175 212 A CA 2.027 54.032 52.037 -0.053 0.000 0.628 212 A CB -0.718 18.265 19.000 -0.028 0.000 0.814 212 A HN 0.572 nan 8.150 nan 0.000 0.444 213 A N -0.524 122.247 122.820 -0.081 0.000 1.902 213 A HA 0.001 4.322 4.320 0.001 0.000 0.217 213 A C 2.232 179.726 177.584 -0.149 0.000 1.181 213 A CA 1.835 53.812 52.037 -0.101 0.000 0.623 213 A CB -0.888 18.074 19.000 -0.064 0.000 0.818 213 A HN 0.391 nan 8.150 nan 0.000 0.443 214 V N 0.233 120.063 119.914 -0.141 0.000 2.307 214 V HA -0.248 3.872 4.120 0.001 0.000 0.245 214 V C 2.423 178.281 176.094 -0.394 0.000 1.045 214 V CA 1.942 64.128 62.300 -0.189 0.000 1.024 214 V CB -0.731 31.044 31.823 -0.079 0.000 0.651 214 V HN 0.564 nan 8.190 nan 0.000 0.449 215 I N -0.066 120.213 120.570 -0.486 0.000 2.208 215 I HA -0.263 3.907 4.170 0.001 0.000 0.245 215 I C 2.614 178.483 176.117 -0.414 0.000 1.097 215 I CA 1.636 62.521 61.300 -0.692 0.000 1.363 215 I CB -0.375 37.319 38.000 -0.510 0.000 1.051 215 I HN 0.333 nan 8.210 nan 0.000 0.413 216 E N 1.120 121.145 120.200 -0.293 0.000 2.048 216 E HA -0.246 4.105 4.350 0.001 0.000 0.202 216 E C 2.269 178.690 176.600 -0.298 0.000 1.021 216 E CA 1.588 57.833 56.400 -0.258 0.000 0.825 216 E CB -0.033 29.539 29.700 -0.212 0.000 0.756 216 E HN 0.155 nan 8.360 nan 0.000 0.454 217 R N 0.427 120.716 120.500 -0.352 0.000 2.189 217 R HA -0.035 4.306 4.340 0.001 0.000 0.223 217 R C 1.513 177.510 176.300 -0.504 0.000 1.092 217 R CA 0.714 56.529 56.100 -0.475 0.000 0.989 217 R CB -0.194 29.704 30.300 -0.670 0.000 0.876 217 R HN 0.312 nan 8.270 nan 0.000 0.457 218 E N -0.153 119.818 120.200 -0.381 0.000 2.502 218 E HA 0.057 4.408 4.350 0.001 0.000 0.194 218 E C 0.408 176.909 176.600 -0.164 0.000 1.062 218 E CA 0.434 56.730 56.400 -0.173 0.000 0.867 218 E CB 0.217 29.815 29.700 -0.170 0.000 0.888 218 E HN 0.419 nan 8.360 nan 0.000 0.510 219 G N 2.383 111.025 108.800 -0.262 0.000 2.248 219 G HA2 -0.198 3.763 3.960 0.001 0.000 0.252 219 G HA3 -0.198 3.763 3.960 0.001 0.000 0.252 219 G C -0.305 174.244 174.900 -0.586 0.000 1.085 219 G CA -0.133 44.766 45.100 -0.335 0.000 0.845 219 G HN 0.333 nan 8.290 nan 0.000 0.494 220 H N -0.447 118.538 119.070 -0.141 0.000 2.759 220 H HA 0.294 4.851 4.556 0.001 0.000 0.354 220 H C -0.325 174.972 175.328 -0.052 0.000 1.074 220 H CA -0.718 55.293 56.048 -0.061 0.000 1.226 220 H CB 1.193 30.876 29.762 -0.132 0.000 1.648 220 H HN 0.438 nan 8.280 nan 0.000 0.529 221 H N 1.849 120.909 119.070 -0.018 0.000 2.878 221 H HA 0.179 4.735 4.556 0.001 0.000 0.290 221 H C 0.243 175.553 175.328 -0.030 0.000 1.065 221 H CA 0.390 56.414 56.048 -0.039 0.000 1.477 221 H CB 1.296 31.036 29.762 -0.036 0.000 1.484 221 H HN 0.468 nan 8.280 nan 0.000 0.504 222 T N 1.686 116.257 114.554 0.028 0.000 2.681 222 T HA 0.438 4.788 4.350 0.001 0.000 0.296 222 T C -1.044 173.651 174.700 -0.008 0.000 1.157 222 T CA -0.630 61.477 62.100 0.011 0.000 1.025 222 T CB 1.576 70.439 68.868 -0.008 0.000 1.441 222 T HN 0.653 nan 8.240 nan 0.000 0.504 223 S N -0.159 115.541 115.700 -0.000 0.000 2.618 223 S HA 0.737 5.207 4.470 0.001 0.000 0.277 223 S C 1.177 175.783 174.600 0.010 0.000 1.138 223 S CA -0.098 58.101 58.200 -0.002 0.000 0.844 223 S CB 1.110 64.313 63.200 0.005 0.000 1.127 223 S HN 1.109 nan 8.310 nan 0.000 0.474 224 A N 1.013 123.839 122.820 0.009 0.000 1.933 224 A HA -0.030 4.291 4.320 0.001 0.000 0.218 224 A C 1.797 179.403 177.584 0.037 0.000 1.175 224 A CA 1.993 54.044 52.037 0.023 0.000 0.628 224 A CB -1.199 17.812 19.000 0.018 0.000 0.814 224 A HN 0.893 nan 8.150 nan 0.000 0.444 225 E N 0.484 120.702 120.200 0.031 0.000 2.051 225 E HA -0.153 4.198 4.350 0.001 0.000 0.192 225 E C 1.607 178.236 176.600 0.048 0.000 0.991 225 E CA 1.424 57.846 56.400 0.036 0.000 0.799 225 E CB -0.267 29.449 29.700 0.027 0.000 0.748 225 E HN 0.554 nan 8.360 nan 0.000 0.449 226 D N 0.086 120.513 120.400 0.044 0.000 2.123 226 D HA -0.135 4.505 4.640 0.001 0.000 0.196 226 D C 1.972 178.326 176.300 0.090 0.000 0.992 226 D CA 0.842 54.874 54.000 0.053 0.000 0.833 226 D CB -0.200 40.618 40.800 0.031 0.000 0.954 226 D HN 0.152 nan 8.370 nan 0.000 0.455 227 L N 0.258 121.535 121.223 0.090 0.000 2.056 227 L HA -0.099 4.242 4.340 0.001 0.000 0.207 227 L C 2.660 179.615 176.870 0.140 0.000 1.078 227 L CA 0.847 55.770 54.840 0.139 0.000 0.749 227 L CB -0.399 41.727 42.059 0.111 0.000 0.901 227 L HN -0.007 nan 8.230 nan 0.000 0.433 228 R N 0.556 121.111 120.500 0.093 0.000 2.083 228 R HA -0.197 4.143 4.340 0.001 0.000 0.237 228 R C 1.785 178.130 176.300 0.075 0.000 1.137 228 R CA 2.104 58.248 56.100 0.074 0.000 0.951 228 R CB -0.343 29.992 30.300 0.058 0.000 0.851 228 R HN 0.353 nan 8.270 nan 0.000 0.434 229 D N -0.397 120.055 120.400 0.087 0.000 2.123 229 D HA -0.209 4.432 4.640 0.001 0.000 0.196 229 D C 1.652 178.030 176.300 0.129 0.000 0.992 229 D CA 1.204 55.258 54.000 0.090 0.000 0.833 229 D CB -0.523 40.328 40.800 0.085 0.000 0.954 229 D HN 0.290 nan 8.370 nan 0.000 0.455 230 Y N 1.661 121.974 120.300 0.023 0.000 2.200 230 Y HA -0.184 4.367 4.550 0.002 0.000 0.290 230 Y C 2.205 178.121 175.900 0.028 0.000 1.137 230 Y CA 0.772 58.886 58.100 0.023 0.000 1.163 230 Y CB -0.480 37.993 38.460 0.021 0.000 0.988 230 Y HN -0.204 nan 8.280 nan 0.000 0.518 231 V N 0.303 120.153 119.914 -0.107 0.000 2.324 231 V HA -0.394 3.726 4.120 0.001 0.000 0.250 231 V C 2.417 178.436 176.094 -0.125 0.000 1.060 231 V CA 2.197 64.399 62.300 -0.164 0.000 1.042 231 V CB -0.720 31.081 31.823 -0.037 0.000 0.650 231 V HN 0.407 nan 8.190 nan 0.000 0.450 232 M N -0.717 118.853 119.600 -0.050 0.000 2.175 232 M HA -0.157 4.324 4.480 0.001 0.000 0.264 232 M C 2.218 178.493 176.300 -0.042 0.000 1.063 232 M CA 1.538 56.821 55.300 -0.030 0.000 1.119 232 M CB -1.271 31.331 32.600 0.003 0.000 1.377 232 M HN 0.432 nan 8.290 nan 0.000 0.415 233 Q N -0.127 119.649 119.800 -0.040 0.000 2.030 233 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 233 Q C 2.254 178.206 176.000 -0.079 0.000 0.986 233 Q CA 1.679 57.467 55.803 -0.025 0.000 0.843 233 Q CB -0.353 28.413 28.738 0.048 0.000 0.904 233 Q HN 0.336 nan 8.270 nan 0.000 0.420 234 V N 0.914 120.711 119.914 -0.196 0.000 2.343 234 V HA -0.266 3.855 4.120 0.001 0.000 0.247 234 V C 2.144 178.176 176.094 -0.104 0.000 1.051 234 V CA 1.599 63.785 62.300 -0.190 0.000 1.036 234 V CB -0.526 31.097 31.823 -0.334 0.000 0.654 234 V HN 0.345 nan 8.190 nan 0.000 0.451 235 I N 0.291 120.807 120.570 -0.090 0.000 2.163 235 I HA -0.257 3.913 4.170 0.001 0.000 0.243 235 I C 2.333 178.428 176.117 -0.037 0.000 1.085 235 I CA 1.789 63.060 61.300 -0.049 0.000 1.347 235 I CB -0.535 37.445 38.000 -0.034 0.000 1.044 235 I HN 0.315 nan 8.210 nan 0.000 0.408 236 D N 1.086 121.464 120.400 -0.035 0.000 2.123 236 D HA -0.171 4.469 4.640 0.001 0.000 0.196 236 D C 2.171 178.459 176.300 -0.019 0.000 0.992 236 D CA 1.603 55.589 54.000 -0.024 0.000 0.833 236 D CB -0.260 40.531 40.800 -0.016 0.000 0.954 236 D HN 0.378 nan 8.370 nan 0.000 0.455 237 A N 0.000 122.807 122.820 -0.023 0.000 2.119 237 A HA -0.041 4.279 4.320 0.001 0.000 0.217 237 A C 1.809 179.383 177.584 -0.017 0.000 1.153 237 A CA 1.849 53.875 52.037 -0.017 0.000 0.692 237 A CB -0.255 18.735 19.000 -0.016 0.000 0.799 237 A HN 0.338 nan 8.150 nan 0.000 0.458 238 T N -5.253 109.289 114.554 -0.019 0.000 3.275 238 T HA 0.545 4.896 4.350 0.001 0.000 0.298 238 T C 1.348 176.045 174.700 -0.006 0.000 0.988 238 T CA 0.707 62.800 62.100 -0.012 0.000 0.936 238 T CB 0.140 69.000 68.868 -0.014 0.000 1.159 238 T HN 0.461 nan 8.240 nan 0.000 0.519 239 A N 2.207 125.022 122.820 -0.008 0.000 1.971 239 A HA -0.173 4.148 4.320 0.001 0.000 0.222 239 A C 2.268 179.856 177.584 0.006 0.000 1.182 239 A CA 1.629 53.663 52.037 -0.005 0.000 0.649 239 A CB -0.399 18.595 19.000 -0.010 0.000 0.818 239 A HN 0.481 nan 8.150 nan 0.000 0.458 240 E N 0.012 120.216 120.200 0.007 0.000 2.447 240 E HA 0.024 4.374 4.350 0.001 0.000 0.195 240 E C -0.266 176.344 176.600 0.016 0.000 1.028 240 E CA -0.170 56.237 56.400 0.013 0.000 0.876 240 E CB -0.205 29.501 29.700 0.010 0.000 0.885 240 E HN 0.590 nan 8.360 nan 0.000 0.500 241 N N 1.110 119.819 118.700 0.014 0.000 2.453 241 N HA 0.045 4.786 4.740 0.001 0.000 0.253 241 N C 0.124 175.649 175.510 0.024 0.000 1.252 241 N CA 0.099 53.160 53.050 0.018 0.000 0.917 241 N CB 0.757 39.253 38.487 0.014 0.000 1.117 241 N HN -0.061 nan 8.380 nan 0.000 0.442 242 I N 0.785 121.371 120.570 0.027 0.000 2.315 242 I HA 0.108 4.279 4.170 0.001 0.000 0.291 242 I C 1.012 177.147 176.117 0.030 0.000 1.006 242 I CA -0.596 60.723 61.300 0.031 0.000 1.265 242 I CB 0.138 38.156 38.000 0.031 0.000 1.387 242 I HN 0.520 nan 8.210 nan 0.000 0.475 243 S N 4.297 120.015 115.700 0.030 0.000 2.572 243 S HA 0.026 4.497 4.470 0.001 0.000 0.267 243 S C 1.431 176.052 174.600 0.034 0.000 1.361 243 S CA 0.113 58.330 58.200 0.028 0.000 1.009 243 S CB 0.693 63.907 63.200 0.022 0.000 0.888 243 S HN 0.721 nan 8.310 nan 0.000 0.553 244 S N 2.180 117.903 115.700 0.038 0.000 2.368 244 S HA -0.224 4.247 4.470 0.001 0.000 0.225 244 S C 1.901 176.531 174.600 0.049 0.000 1.030 244 S CA 1.315 59.543 58.200 0.047 0.000 0.999 244 S CB -0.827 62.406 63.200 0.055 0.000 0.844 244 S HN 0.761 nan 8.310 nan 0.000 0.459 245 M N 0.505 120.130 119.600 0.042 0.000 2.086 245 M HA -0.019 4.462 4.480 0.001 0.000 0.261 245 M C 2.166 178.487 176.300 0.036 0.000 1.067 245 M CA 1.499 56.821 55.300 0.037 0.000 1.116 245 M CB -0.310 32.302 32.600 0.020 0.000 1.348 245 M HN 0.426 nan 8.290 nan 0.000 0.407 246 L N 0.740 121.981 121.223 0.029 0.000 2.083 246 L HA -0.237 4.104 4.340 0.001 0.000 0.209 246 L C 2.163 179.054 176.870 0.036 0.000 1.083 246 L CA 1.944 56.804 54.840 0.034 0.000 0.752 246 L CB -0.841 41.239 42.059 0.035 0.000 0.899 246 L HN 0.420 nan 8.230 nan 0.000 0.433 247 Q N -0.758 119.062 119.800 0.035 0.000 2.096 247 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 247 Q C 1.851 177.868 176.000 0.027 0.000 0.982 247 Q CA 1.761 57.582 55.803 0.030 0.000 0.850 247 Q CB -0.238 28.520 28.738 0.034 0.000 0.901 247 Q HN 0.550 nan 8.270 nan 0.000 0.422 248 D N 0.447 120.874 120.400 0.044 0.000 2.104 248 D HA -0.149 4.492 4.640 0.001 0.000 0.194 248 D C 1.859 178.180 176.300 0.035 0.000 0.994 248 D CA 0.893 54.926 54.000 0.054 0.000 0.830 248 D CB -0.109 40.743 40.800 0.087 0.000 0.959 248 D HN 0.150 nan 8.370 nan 0.000 0.452 249 I N 0.761 121.372 120.570 0.068 0.000 2.142 249 I HA -0.201 3.969 4.170 0.001 0.000 0.240 249 I C 2.395 178.508 176.117 -0.007 0.000 1.078 249 I CA 1.114 62.482 61.300 0.113 0.000 1.343 249 I CB -0.842 37.229 38.000 0.120 0.000 1.046 249 I HN 0.015 nan 8.210 nan 0.000 0.405 250 R N 0.563 121.061 120.500 -0.003 0.000 2.105 250 R HA -0.118 4.222 4.340 0.001 0.000 0.239 250 R C 1.937 178.190 176.300 -0.079 0.000 1.135 250 R CA 1.548 57.635 56.100 -0.023 0.000 0.967 250 R CB -0.294 30.007 30.300 0.001 0.000 0.861 250 R HN 0.381 nan 8.270 nan 0.000 0.442 251 A N 0.432 123.196 122.820 -0.094 0.000 2.307 251 A HA 0.172 4.492 4.320 0.001 0.000 0.218 251 A C 0.855 178.301 177.584 -0.230 0.000 1.228 251 A CA -0.111 51.859 52.037 -0.113 0.000 0.857 251 A CB -0.112 18.858 19.000 -0.050 0.000 0.897 251 A HN 0.371 nan 8.150 nan 0.000 0.495 252 L N -1.442 119.503 121.223 -0.462 0.000 4.001 252 L HA -0.264 4.077 4.340 0.001 0.000 0.413 252 L C 0.259 176.730 176.870 -0.666 0.000 1.185 252 L CA 0.406 54.590 54.840 -1.093 0.000 0.963 252 L CB -1.945 39.632 42.059 -0.803 0.000 1.976 252 L HN 0.492 nan 8.230 nan 0.000 0.939 253 R N -0.490 119.876 120.500 -0.223 0.000 2.500 253 R HA 0.408 4.748 4.340 0.001 0.000 0.275 253 R C 0.555 177.004 176.300 0.248 0.000 1.051 253 R CA -1.068 55.069 56.100 0.061 0.000 1.088 253 R CB 0.591 30.959 30.300 0.114 0.000 1.063 253 R HN 0.019 nan 8.270 nan 0.000 0.511 254 H N 0.991 120.140 119.070 0.133 0.000 3.038 254 H HA -0.055 4.502 4.556 0.001 0.000 0.338 254 H C 0.035 175.391 175.328 0.047 0.000 1.041 254 H CA 0.676 56.709 56.048 -0.025 0.000 1.394 254 H CB 0.575 30.084 29.762 -0.421 0.000 1.357 254 H HN 0.657 nan 8.280 nan 0.000 0.600 255 T N 0.915 115.194 114.554 -0.457 0.000 2.923 255 T HA 0.242 4.593 4.350 0.001 0.000 0.281 255 T C 0.720 175.279 174.700 -0.235 0.000 0.995 255 T CA -0.770 61.206 62.100 -0.208 0.000 0.985 255 T CB 1.007 69.799 68.868 -0.126 0.000 1.114 255 T HN 0.763 nan 8.240 nan 0.000 0.548 256 E N -0.172 120.069 120.200 0.067 0.000 2.445 256 E HA 0.119 4.470 4.350 0.001 0.000 0.189 256 E C 1.306 178.027 176.600 0.201 0.000 1.069 256 E CA -0.215 56.325 56.400 0.234 0.000 0.871 256 E CB -0.178 29.667 29.700 0.241 0.000 0.991 256 E HN 0.550 nan 8.360 nan 0.000 0.481 257 I N 2.146 122.753 120.570 0.061 0.000 2.236 257 I HA -0.321 3.850 4.170 0.001 0.000 0.249 257 I C 1.400 177.662 176.117 0.242 0.000 1.102 257 I CA 1.675 63.038 61.300 0.106 0.000 1.365 257 I CB -0.010 37.963 38.000 -0.046 0.000 1.051 257 I HN 0.044 nan 8.210 nan 0.000 0.420 258 D N -0.897 119.631 120.400 0.213 0.000 2.309 258 D HA -0.177 4.463 4.640 0.001 0.000 0.212 258 D C 1.216 177.420 176.300 -0.159 0.000 0.968 258 D CA 1.294 55.362 54.000 0.114 0.000 0.882 258 D CB -0.095 40.717 40.800 0.019 0.000 0.918 258 D HN 0.498 nan 8.370 nan 0.000 0.503 259 Y N -0.715 119.691 120.300 0.176 0.000 2.531 259 Y HA 0.307 4.857 4.550 0.001 0.000 0.249 259 Y C 1.572 177.537 175.900 0.109 0.000 1.168 259 Y CA -0.260 57.917 58.100 0.128 0.000 1.226 259 Y CB 0.529 39.025 38.460 0.059 0.000 1.177 259 Y HN -0.115 nan 8.280 nan 0.000 0.527 260 I N -0.922 119.790 120.570 0.237 0.000 5.140 260 I HA 0.020 4.191 4.170 0.001 0.000 0.235 260 I C 1.225 177.459 176.117 0.195 0.000 0.959 260 I CA 0.052 61.465 61.300 0.188 0.000 1.873 260 I CB -0.204 37.885 38.000 0.149 0.000 1.501 260 I HN -0.151 nan 8.210 nan 0.000 0.467 261 N N 1.496 120.305 118.700 0.182 0.000 2.166 261 N HA -0.116 4.624 4.740 0.001 0.000 0.186 261 N C 1.782 177.316 175.510 0.041 0.000 1.019 261 N CA 1.474 54.614 53.050 0.149 0.000 0.856 261 N CB -0.538 38.064 38.487 0.191 0.000 0.993 261 N HN 0.510 nan 8.380 nan 0.000 0.426 262 G N 0.260 109.107 108.800 0.079 0.000 2.476 262 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 262 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 262 G C 1.353 176.158 174.900 -0.159 0.000 1.164 262 G CA 0.675 45.640 45.100 -0.226 0.000 0.768 262 G HN 0.351 nan 8.290 nan 0.000 0.560 263 F N 0.818 120.685 119.950 -0.137 0.000 2.186 263 F HA 0.091 4.618 4.527 0.001 0.000 0.299 263 F C 2.312 178.088 175.800 -0.040 0.000 1.090 263 F CA 1.220 59.155 58.000 -0.108 0.000 1.307 263 F CB -0.221 38.731 39.000 -0.080 0.000 1.019 263 F HN 0.113 nan 8.300 nan 0.000 0.489 264 L N -0.121 121.142 121.223 0.067 0.000 2.012 264 L HA -0.211 4.130 4.340 0.001 0.000 0.210 264 L C 2.124 178.936 176.870 -0.097 0.000 1.073 264 L CA 1.581 56.450 54.840 0.048 0.000 0.748 264 L CB -0.801 41.348 42.059 0.150 0.000 0.891 264 L HN 0.170 nan 8.230 nan 0.000 0.431 265 L N -0.289 120.836 121.223 -0.163 0.000 2.042 265 L HA -0.218 4.123 4.340 0.001 0.000 0.210 265 L C 2.729 179.460 176.870 -0.232 0.000 1.076 265 L CA 1.797 56.506 54.840 -0.218 0.000 0.749 265 L CB -0.743 41.092 42.059 -0.372 0.000 0.893 265 L HN 0.239 nan 8.230 nan 0.000 0.432 266 R N -1.187 119.136 120.500 -0.294 0.000 2.091 266 R HA -0.136 4.204 4.340 0.001 0.000 0.238 266 R C 2.262 178.380 176.300 -0.304 0.000 1.136 266 R CA 1.049 56.972 56.100 -0.296 0.000 0.959 266 R CB -0.329 29.788 30.300 -0.306 0.000 0.856 266 R HN 0.271 nan 8.270 nan 0.000 0.437 267 R N 0.410 120.683 120.500 -0.378 0.000 2.090 267 R HA 0.049 4.390 4.340 0.001 0.000 0.228 267 R C 2.183 178.454 176.300 -0.047 0.000 1.110 267 R CA 1.307 57.277 56.100 -0.216 0.000 0.973 267 R CB -0.905 29.331 30.300 -0.107 0.000 0.869 267 R HN 0.234 nan 8.270 nan 0.000 0.440 268 A N 1.575 124.369 122.820 -0.043 0.000 1.877 268 A HA -0.173 4.147 4.320 0.001 0.000 0.216 268 A C 2.263 179.828 177.584 -0.031 0.000 1.186 268 A CA 1.464 53.501 52.037 0.000 0.000 0.620 268 A CB -0.421 18.564 19.000 -0.026 0.000 0.822 268 A HN 0.233 nan 8.150 nan 0.000 0.443 269 R N -0.566 119.878 120.500 -0.092 0.000 2.120 269 R HA -0.049 4.292 4.340 0.001 0.000 0.234 269 R C 2.346 178.573 176.300 -0.121 0.000 1.123 269 R CA 1.055 57.097 56.100 -0.097 0.000 0.975 269 R CB -0.445 29.786 30.300 -0.115 0.000 0.866 269 R HN 0.518 nan 8.270 nan 0.000 0.446 270 A N 0.477 123.179 122.820 -0.198 0.000 2.019 270 A HA -0.149 4.171 4.320 0.001 0.000 0.219 270 A C 1.262 178.637 177.584 -0.349 0.000 1.164 270 A CA 1.231 53.089 52.037 -0.299 0.000 0.644 270 A CB -0.289 18.463 19.000 -0.413 0.000 0.805 270 A HN 0.323 nan 8.150 nan 0.000 0.449 271 H N -1.969 117.067 119.070 -0.056 0.000 2.705 271 H HA 0.276 4.832 4.556 0.001 0.000 0.269 271 H C 1.453 176.752 175.328 -0.048 0.000 0.998 271 H CA 0.509 56.527 56.048 -0.051 0.000 1.193 271 H CB 0.324 30.051 29.762 -0.058 0.000 1.485 271 H HN 0.600 nan 8.280 nan 0.000 0.521 272 G N 1.803 110.623 108.800 0.034 0.000 2.182 272 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 272 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 272 G C 0.005 174.912 174.900 0.010 0.000 1.042 272 G CA 0.036 45.142 45.100 0.009 0.000 0.775 272 G HN 0.303 nan 8.290 nan 0.000 0.501 273 I N 1.287 121.867 120.570 0.017 0.000 2.315 273 I HA 0.546 4.716 4.170 0.001 0.000 0.291 273 I C 0.999 177.110 176.117 -0.011 0.000 1.006 273 I CA -0.388 60.912 61.300 0.000 0.000 1.265 273 I CB 1.612 39.612 38.000 -0.001 0.000 1.387 273 I HN 0.320 nan 8.210 nan 0.000 0.475 274 A N 6.636 129.448 122.820 -0.013 0.000 2.451 274 A HA 0.415 4.736 4.320 0.001 0.000 0.266 274 A C 0.292 177.868 177.584 -0.012 0.000 1.119 274 A CA -0.255 51.774 52.037 -0.014 0.000 0.786 274 A CB 0.041 19.035 19.000 -0.011 0.000 1.061 274 A HN 0.716 nan 8.150 nan 0.000 0.503 275 V N 1.799 121.704 119.914 -0.015 0.000 2.454 275 V HA 0.319 4.440 4.120 0.001 0.000 0.255 275 V C -1.973 174.119 176.094 -0.004 0.000 1.009 275 V CA -1.120 61.175 62.300 -0.009 0.000 1.149 275 V CB 0.590 32.405 31.823 -0.012 0.000 1.418 275 V HN 0.632 nan 8.190 nan 0.000 0.567 276 P HA -0.152 nan 4.420 nan 0.000 0.218 276 P C 1.346 178.656 177.300 0.016 0.000 1.148 276 P CA 1.599 64.704 63.100 0.008 0.000 0.822 276 P CB 0.685 32.391 31.700 0.010 0.000 0.784 277 E N 0.024 120.235 120.200 0.018 0.000 2.051 277 E HA -0.080 4.271 4.350 0.001 0.000 0.189 277 E C 2.063 178.678 176.600 0.023 0.000 0.979 277 E CA 0.931 57.344 56.400 0.022 0.000 0.803 277 E CB -0.934 28.781 29.700 0.025 0.000 0.761 277 E HN 0.060 nan 8.360 nan 0.000 0.451 278 N N -0.298 118.418 118.700 0.026 0.000 2.149 278 N HA -0.127 4.613 4.740 0.001 0.000 0.188 278 N C 1.591 177.138 175.510 0.061 0.000 1.019 278 N CA 1.836 54.909 53.050 0.038 0.000 0.857 278 N CB -0.232 38.273 38.487 0.030 0.000 0.997 278 N HN 0.236 nan 8.380 nan 0.000 0.426 279 T N 0.958 115.534 114.554 0.036 0.000 2.746 279 T HA -0.144 4.207 4.350 0.001 0.000 0.267 279 T C 1.977 176.749 174.700 0.120 0.000 1.039 279 T CA 0.996 63.134 62.100 0.062 0.000 1.142 279 T CB -0.059 68.820 68.868 0.019 0.000 0.866 279 T HN 0.330 nan 8.240 nan 0.000 0.444 280 R N 0.687 121.226 120.500 0.066 0.000 2.075 280 R HA 0.027 4.367 4.340 0.001 0.000 0.232 280 R C 2.332 178.650 176.300 0.029 0.000 1.126 280 R CA 1.047 57.173 56.100 0.045 0.000 0.963 280 R CB -0.409 29.904 30.300 0.022 0.000 0.858 280 R HN 0.360 nan 8.270 nan 0.000 0.435 281 L N -0.131 121.107 121.223 0.026 0.000 2.046 281 L HA -0.155 4.186 4.340 0.001 0.000 0.208 281 L C 2.363 179.245 176.870 0.020 0.000 1.077 281 L CA 1.212 56.043 54.840 -0.016 0.000 0.747 281 L CB -0.622 41.417 42.059 -0.032 0.000 0.896 281 L HN 0.203 nan 8.230 nan 0.000 0.432 282 F N 1.237 121.153 119.950 -0.056 0.000 2.069 282 F HA -0.293 4.234 4.527 0.001 0.000 0.298 282 F C 2.640 178.406 175.800 -0.057 0.000 1.113 282 F CA 2.178 60.148 58.000 -0.050 0.000 1.214 282 F CB -0.245 38.733 39.000 -0.037 0.000 0.978 282 F HN 0.104 nan 8.300 nan 0.000 0.474 283 E N 0.105 120.310 120.200 0.009 0.000 2.058 283 E HA -0.279 4.071 4.350 0.001 0.000 0.194 283 E C 2.255 178.760 176.600 -0.159 0.000 0.997 283 E CA 1.936 58.277 56.400 -0.099 0.000 0.801 283 E CB -0.252 29.463 29.700 0.026 0.000 0.746 283 E HN 0.528 nan 8.360 nan 0.000 0.450 284 M N 0.109 119.642 119.600 -0.112 0.000 2.108 284 M HA -0.192 4.289 4.480 0.001 0.000 0.261 284 M C 2.388 178.588 176.300 -0.167 0.000 1.066 284 M CA 1.282 56.509 55.300 -0.122 0.000 1.107 284 M CB -0.228 32.310 32.600 -0.105 0.000 1.356 284 M HN 0.067 nan 8.290 nan 0.000 0.406 285 V N 0.323 120.115 119.914 -0.204 0.000 2.307 285 V HA -0.245 3.876 4.120 0.001 0.000 0.245 285 V C 2.445 178.367 176.094 -0.285 0.000 1.045 285 V CA 1.548 63.716 62.300 -0.219 0.000 1.024 285 V CB -0.705 30.999 31.823 -0.199 0.000 0.651 285 V HN 0.369 nan 8.190 nan 0.000 0.449 286 K N 0.207 120.364 120.400 -0.404 0.000 2.089 286 K HA -0.253 4.067 4.320 0.001 0.000 0.210 286 K C 2.198 178.628 176.600 -0.284 0.000 1.048 286 K CA 2.027 58.078 56.287 -0.394 0.000 0.926 286 K CB -0.573 31.620 32.500 -0.512 0.000 0.714 286 K HN 0.463 nan 8.250 nan 0.000 0.448 287 R N 1.521 121.882 120.500 -0.232 0.000 2.070 287 R HA -0.107 4.233 4.340 0.001 0.000 0.233 287 R C 2.162 178.342 176.300 -0.200 0.000 1.137 287 R CA 1.683 57.676 56.100 -0.179 0.000 0.945 287 R CB -0.041 30.183 30.300 -0.126 0.000 0.845 287 R HN 0.063 nan 8.270 nan 0.000 0.430 288 K N 0.365 120.648 120.400 -0.194 0.000 2.074 288 K HA -0.210 4.111 4.320 0.001 0.000 0.209 288 K C 2.074 178.427 176.600 -0.412 0.000 1.048 288 K CA 1.995 58.170 56.287 -0.186 0.000 0.926 288 K CB -0.139 32.299 32.500 -0.103 0.000 0.713 288 K HN 0.438 nan 8.250 nan 0.000 0.444 289 E N 0.411 120.294 120.200 -0.529 0.000 2.150 289 E HA -0.129 4.222 4.350 0.001 0.000 0.193 289 E C 2.049 178.206 176.600 -0.737 0.000 0.985 289 E CA 1.320 57.176 56.400 -0.906 0.000 0.814 289 E CB 0.076 29.496 29.700 -0.468 0.000 0.752 289 E HN 0.325 nan 8.360 nan 0.000 0.466 290 S N 0.420 115.876 115.700 -0.407 0.000 2.461 290 S HA -0.089 4.382 4.470 0.001 0.000 0.228 290 S C 1.514 175.995 174.600 -0.199 0.000 1.005 290 S CA 0.541 58.589 58.200 -0.253 0.000 0.942 290 S CB -0.084 63.014 63.200 -0.170 0.000 0.776 290 S HN 0.194 nan 8.310 nan 0.000 0.514 291 E N 0.543 120.614 120.200 -0.214 0.000 2.515 291 E HA 0.057 4.408 4.350 0.001 0.000 0.201 291 E C 0.141 176.751 176.600 0.018 0.000 1.071 291 E CA 0.530 56.879 56.400 -0.084 0.000 0.880 291 E CB -0.139 29.539 29.700 -0.038 0.000 0.828 291 E HN 0.953 nan 8.360 nan 0.000 0.540 292 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 292 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 292 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 292 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 292 Y HN 0.000 nan 8.280 nan 0.000 0.758