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 1xcq_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.003 0.000 0.688 2 I N 1.299 121.880 120.570 0.018 0.000 2.439 2 I HA 0.263 4.433 4.170 0.000 0.000 0.283 2 I C -0.321 175.813 176.117 0.028 0.000 1.023 2 I CA -1.154 60.168 61.300 0.036 0.000 1.100 2 I CB 1.893 39.923 38.000 0.050 0.000 1.238 2 I HN 0.154 nan 8.210 nan 0.000 0.445 3 V N 6.626 126.561 119.914 0.035 0.000 2.459 3 V HA -0.061 4.060 4.120 0.000 0.000 0.255 3 V C 0.536 176.647 176.094 0.029 0.000 1.015 3 V CA 0.477 62.796 62.300 0.031 0.000 1.163 3 V CB -0.254 31.591 31.823 0.037 0.000 1.109 3 V HN 0.579 nan 8.190 nan 0.000 0.473 4 M N 5.509 125.119 119.600 0.015 0.000 2.146 4 M HA 0.435 4.915 4.480 0.000 0.000 0.357 4 M C -0.013 176.296 176.300 0.015 0.000 1.261 4 M CA 0.363 55.663 55.300 0.001 0.000 1.106 4 M CB 0.819 33.401 32.600 -0.031 0.000 1.612 4 M HN 0.513 nan 8.290 nan 0.000 0.470 5 S N 3.924 119.636 115.700 0.019 0.000 2.549 5 S HA 0.608 5.078 4.470 0.000 0.000 0.280 5 S C -1.393 173.230 174.600 0.038 0.000 1.109 5 S CA -0.826 57.395 58.200 0.035 0.000 0.905 5 S CB 2.046 65.275 63.200 0.048 0.000 1.081 5 S HN 0.707 nan 8.310 nan 0.000 0.477 6 Q N 1.418 121.247 119.800 0.049 0.000 2.347 6 Q HA 0.725 5.065 4.340 0.000 0.000 0.271 6 Q C -1.426 174.632 176.000 0.097 0.000 1.064 6 Q CA -0.492 55.355 55.803 0.072 0.000 0.800 6 Q CB 1.616 30.374 28.738 0.035 0.000 1.304 6 Q HN 0.875 nan 8.270 nan 0.000 0.438 7 S N 2.514 118.294 115.700 0.133 0.000 2.596 7 S HA 0.732 5.202 4.470 0.000 0.000 0.270 7 S C -2.882 171.796 174.600 0.129 0.000 1.155 7 S CA -1.121 57.146 58.200 0.112 0.000 0.827 7 S CB 2.137 65.389 63.200 0.086 0.000 1.130 7 S HN 0.510 nan 8.310 nan 0.000 0.467 8 P HA 0.341 nan 4.420 nan 0.000 0.312 8 P C 0.674 178.020 177.300 0.077 0.000 1.308 8 P CA -0.313 62.831 63.100 0.074 0.000 0.743 8 P CB 0.900 32.636 31.700 0.060 0.000 1.364 9 S N -1.188 114.549 115.700 0.062 0.000 2.355 9 S HA 0.035 4.505 4.470 0.000 0.000 0.216 9 S C 1.032 175.668 174.600 0.061 0.000 1.037 9 S CA 0.780 59.014 58.200 0.057 0.000 0.955 9 S CB -0.743 62.484 63.200 0.045 0.000 0.877 9 S HN 0.648 nan 8.310 nan 0.000 0.488 10 S N 0.338 116.072 115.700 0.057 0.000 2.501 10 S HA 0.678 5.148 4.470 0.000 0.000 0.301 10 S C -1.049 173.591 174.600 0.066 0.000 1.096 10 S CA -0.765 57.473 58.200 0.063 0.000 1.063 10 S CB 1.102 64.336 63.200 0.056 0.000 1.042 10 S HN 0.415 nan 8.310 nan 0.000 0.494 11 L N 3.262 124.530 121.223 0.076 0.000 2.529 11 L HA 0.534 4.874 4.340 0.000 0.000 0.258 11 L C -0.131 176.779 176.870 0.066 0.000 1.032 11 L CA -0.593 54.286 54.840 0.065 0.000 0.899 11 L CB 1.266 43.360 42.059 0.059 0.000 1.174 11 L HN 0.889 nan 8.230 nan 0.000 0.458 12 A N 2.897 125.756 122.820 0.066 0.000 2.309 12 A HA 0.825 5.145 4.320 0.000 0.000 0.298 12 A C -0.067 177.543 177.584 0.044 0.000 1.165 12 A CA -0.250 51.827 52.037 0.067 0.000 0.821 12 A CB 1.347 20.404 19.000 0.096 0.000 1.102 12 A HN 0.544 nan 8.150 nan 0.000 0.500 13 V N -0.642 119.285 119.914 0.022 0.000 3.189 13 V HA 0.981 5.101 4.120 0.000 0.000 0.312 13 V C -0.256 175.823 176.094 -0.025 0.000 1.452 13 V CA 0.166 62.466 62.300 0.000 0.000 1.006 13 V CB 0.993 32.810 31.823 -0.011 0.000 1.083 13 V HN 1.533 nan 8.190 nan 0.000 0.481 14 S N -1.107 114.573 115.700 -0.033 0.000 2.587 14 S HA 0.760 5.231 4.470 0.000 0.000 0.269 14 S C -0.293 174.279 174.600 -0.047 0.000 1.154 14 S CA -0.084 58.087 58.200 -0.048 0.000 0.824 14 S CB 1.256 64.432 63.200 -0.039 0.000 1.118 14 S HN 2.471 nan 8.310 nan 0.000 0.462 15 A N 0.998 123.787 122.820 -0.052 0.000 2.603 15 A HA 0.407 4.727 4.320 0.000 0.000 0.235 15 A C 1.649 179.205 177.584 -0.046 0.000 1.035 15 A CA 1.062 53.070 52.037 -0.048 0.000 0.755 15 A CB -1.322 17.651 19.000 -0.046 0.000 0.954 15 A HN 2.344 nan 8.150 nan 0.000 0.511 16 G N 1.827 110.596 108.800 -0.051 0.000 2.360 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.302 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.302 16 G C 0.250 175.114 174.900 -0.060 0.000 0.985 16 G CA 1.306 46.371 45.100 -0.059 0.000 0.767 16 G HN 0.979 nan 8.290 nan 0.000 0.513 17 E N -0.308 119.859 120.200 -0.055 0.000 2.605 17 E HA 0.381 4.731 4.350 0.000 0.000 0.255 17 E C 0.650 177.210 176.600 -0.067 0.000 1.369 17 E CA -0.114 56.255 56.400 -0.052 0.000 1.017 17 E CB 0.333 30.008 29.700 -0.040 0.000 1.086 17 E HN 0.546 nan 8.360 nan 0.000 0.605 18 K N -0.138 120.225 120.400 -0.063 0.000 2.293 18 K HA 0.445 4.766 4.320 0.000 0.000 0.267 18 K C -1.046 175.510 176.600 -0.073 0.000 1.010 18 K CA -0.627 55.614 56.287 -0.078 0.000 0.875 18 K CB 1.594 34.050 32.500 -0.073 0.000 1.106 18 K HN 0.219 nan 8.250 nan 0.000 0.450 19 V N 2.724 122.580 119.914 -0.095 0.000 2.628 19 V HA 0.663 4.783 4.120 0.000 0.000 0.306 19 V C -1.292 174.724 176.094 -0.131 0.000 1.045 19 V CA 0.033 62.276 62.300 -0.095 0.000 0.905 19 V CB 1.882 33.648 31.823 -0.096 0.000 0.997 19 V HN 1.036 nan 8.190 nan 0.000 0.436 20 T N 6.671 121.164 114.554 -0.102 0.000 3.172 20 T HA 0.639 4.989 4.350 0.000 0.000 0.320 20 T C -0.929 173.732 174.700 -0.065 0.000 1.085 20 T CA -0.552 61.478 62.100 -0.117 0.000 1.052 20 T CB 1.118 69.940 68.868 -0.077 0.000 1.107 20 T HN 0.681 nan 8.240 nan 0.000 0.458 21 M N 3.026 122.569 119.600 -0.095 0.000 2.654 21 M HA 0.745 5.225 4.480 0.000 0.000 0.310 21 M C -0.136 176.269 176.300 0.174 0.000 1.211 21 M CA -0.667 54.679 55.300 0.076 0.000 0.947 21 M CB 2.500 35.224 32.600 0.206 0.000 1.647 21 M HN 0.778 nan 8.290 nan 0.000 0.481 22 S N -0.374 115.509 115.700 0.305 0.000 2.548 22 S HA 0.715 5.185 4.470 0.000 0.000 0.276 22 S C -1.334 173.469 174.600 0.338 0.000 1.129 22 S CA -0.961 57.433 58.200 0.323 0.000 0.931 22 S CB 1.549 64.861 63.200 0.186 0.000 1.068 22 S HN 0.846 nan 8.310 nan 0.000 0.480 23 c N 2.089 120.916 118.600 0.378 0.000 2.456 23 c HA 0.881 5.451 4.570 0.000 0.000 0.325 23 c C -1.272 172.953 174.090 0.224 0.000 1.217 23 c CA -0.353 56.098 56.329 0.204 0.000 1.687 23 c CB 0.830 43.359 42.510 0.032 0.000 2.270 23 c HN 1.012 nan 8.230 nan 0.000 0.499 24 K N 3.267 123.750 120.400 0.138 0.000 2.716 24 K HA 0.316 4.636 4.320 0.000 0.000 0.249 24 K C 0.293 176.955 176.600 0.103 0.000 1.004 24 K CA -0.179 56.200 56.287 0.155 0.000 0.968 24 K CB 1.564 34.137 32.500 0.122 0.000 1.214 24 K HN 0.847 nan 8.250 nan 0.000 0.476 25 S N 0.532 116.301 115.700 0.115 0.000 2.550 25 S HA -0.008 4.462 4.470 0.000 0.000 0.226 25 S C 1.041 175.685 174.600 0.073 0.000 1.418 25 S CA 0.946 59.189 58.200 0.072 0.000 1.057 25 S CB -0.107 63.147 63.200 0.090 0.000 0.743 25 S HN 0.686 nan 8.310 nan 0.000 0.458 26 S N -1.490 114.256 115.700 0.076 0.000 2.456 26 S HA 0.183 4.653 4.470 0.000 0.000 0.282 26 S C -0.099 174.547 174.600 0.078 0.000 1.057 26 S CA 0.078 58.320 58.200 0.070 0.000 1.321 26 S CB -0.451 62.787 63.200 0.062 0.000 1.117 26 S HN 1.053 nan 8.310 nan 0.000 0.584 27 Q N 0.902 120.761 119.800 0.099 0.000 2.495 27 Q HA 0.753 5.093 4.340 0.000 0.000 0.287 27 Q C -0.383 175.641 176.000 0.039 0.000 1.078 27 Q CA -0.644 55.220 55.803 0.103 0.000 0.793 27 Q CB 1.339 30.172 28.738 0.159 0.000 1.459 27 Q HN 0.069 nan 8.270 nan 0.000 0.422 28 S N -0.081 115.612 115.700 -0.013 0.000 2.599 28 S HA -0.168 4.302 4.470 0.000 0.000 0.307 28 S C -0.004 174.359 174.600 -0.395 0.000 1.273 28 S CA 0.439 58.548 58.200 -0.152 0.000 1.028 28 S CB -0.068 63.059 63.200 -0.122 0.000 0.700 28 S HN 0.580 nan 8.310 nan 0.000 0.452 29 L N 5.505 126.516 121.223 -0.352 0.000 3.059 29 L HA 0.542 4.882 4.340 0.000 0.000 0.298 29 L C -0.569 176.112 176.870 -0.315 0.000 1.304 29 L CA -0.243 54.372 54.840 -0.376 0.000 0.855 29 L CB -0.573 41.473 42.059 -0.021 0.000 1.266 29 L HN 0.754 nan 8.230 nan 0.000 0.572 30 L N -3.141 117.928 121.223 -0.257 0.000 3.185 30 L HA 0.437 4.778 4.340 0.000 0.000 0.277 30 L C -2.021 175.014 176.870 0.273 0.000 0.948 30 L CA -1.004 53.943 54.840 0.178 0.000 1.048 30 L CB 1.192 43.096 42.059 -0.257 0.000 1.576 30 L HN -0.100 nan 8.230 nan 0.000 0.387 31 N N 0.501 119.423 118.700 0.369 0.000 2.485 31 N HA 0.370 5.110 4.740 0.000 0.000 0.243 31 N C 0.617 176.198 175.510 0.119 0.000 0.987 31 N CA 0.299 53.486 53.050 0.228 0.000 0.940 31 N CB 1.439 40.065 38.487 0.230 0.000 1.122 31 N HN 0.718 nan 8.380 nan 0.000 0.509 32 S N 2.310 118.048 115.700 0.064 0.000 2.626 32 S HA -0.057 4.414 4.470 0.000 0.000 0.245 32 S C 1.278 175.883 174.600 0.009 0.000 0.973 32 S CA 0.549 58.760 58.200 0.018 0.000 0.959 32 S CB -0.033 63.174 63.200 0.012 0.000 0.762 32 S HN 0.422 nan 8.310 nan 0.000 0.539 33 R N 0.942 121.457 120.500 0.025 0.000 2.307 33 R HA 0.143 4.483 4.340 0.000 0.000 0.200 33 R C 1.730 178.030 176.300 0.001 0.000 0.893 33 R CA 1.234 57.341 56.100 0.012 0.000 1.042 33 R CB -0.700 29.611 30.300 0.019 0.000 1.059 33 R HN 0.702 nan 8.270 nan 0.000 0.530 34 T N -1.597 112.966 114.554 0.014 0.000 3.134 34 T HA 0.148 4.498 4.350 0.000 0.000 0.260 34 T C 0.508 175.170 174.700 -0.064 0.000 1.027 34 T CA -0.481 61.616 62.100 -0.006 0.000 0.913 34 T CB -0.002 68.914 68.868 0.081 0.000 1.046 34 T HN 0.022 nan 8.240 nan 0.000 0.553 35 R N 1.362 121.826 120.500 -0.060 0.000 2.190 35 R HA -0.174 4.166 4.340 0.000 0.000 0.198 35 R C -0.594 175.625 176.300 -0.136 0.000 0.652 35 R CA 0.827 56.874 56.100 -0.089 0.000 0.432 35 R CB -1.512 28.736 30.300 -0.086 0.000 1.386 35 R HN 0.598 nan 8.270 nan 0.000 0.545 36 K N 0.305 120.602 120.400 -0.172 0.000 2.568 36 K HA 0.288 4.608 4.320 0.000 0.000 0.273 36 K C -1.090 175.244 176.600 -0.444 0.000 0.951 36 K CA -0.863 55.287 56.287 -0.228 0.000 0.854 36 K CB 1.738 34.072 32.500 -0.276 0.000 1.424 36 K HN 0.047 nan 8.250 nan 0.000 0.427 37 N N 0.855 119.361 118.700 -0.323 0.000 2.362 37 N HA 0.254 4.994 4.740 0.000 0.000 0.298 37 N C -0.939 174.272 175.510 -0.498 0.000 1.048 37 N CA -0.710 52.019 53.050 -0.534 0.000 0.858 37 N CB 0.685 39.179 38.487 0.012 0.000 1.218 37 N HN 0.445 nan 8.380 nan 0.000 0.488 38 Y N 1.019 121.410 120.300 0.151 0.000 2.981 38 Y HA 0.031 4.581 4.550 0.000 0.000 0.378 38 Y C 0.562 176.486 175.900 0.041 0.000 1.047 38 Y CA -0.327 57.857 58.100 0.140 0.000 1.698 38 Y CB -0.260 38.280 38.460 0.134 0.000 1.780 38 Y HN 0.369 nan 8.280 nan 0.000 0.452 39 L N 0.509 121.748 121.223 0.027 0.000 2.569 39 L HA 0.867 5.207 4.340 0.000 0.000 0.247 39 L C 0.101 176.981 176.870 0.017 0.000 1.135 39 L CA -0.605 54.175 54.840 -0.100 0.000 0.812 39 L CB 1.343 43.228 42.059 -0.291 0.000 1.431 39 L HN 0.239 nan 8.230 nan 0.000 0.499 40 A N 0.015 122.811 122.820 -0.040 0.000 2.549 40 A HA 0.455 4.775 4.320 0.000 0.000 0.297 40 A C -2.590 174.992 177.584 -0.003 0.000 0.983 40 A CA -0.599 51.484 52.037 0.078 0.000 0.654 40 A CB 0.087 19.177 19.000 0.149 0.000 1.319 40 A HN 0.582 nan 8.150 nan 0.000 0.428 41 W N 0.509 121.880 121.300 0.117 0.000 2.830 41 W HA 0.699 5.359 4.660 0.000 0.000 0.335 41 W C -1.350 175.227 176.519 0.097 0.000 1.043 41 W CA 0.011 57.468 57.345 0.187 0.000 1.239 41 W CB 1.783 31.326 29.460 0.139 0.000 1.378 41 W HN 0.643 nan 8.180 nan 0.000 0.456 42 Y N 1.341 121.850 120.300 0.349 0.000 2.536 42 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 42 Y C -0.124 175.887 175.900 0.184 0.000 1.000 42 Y CA -1.836 56.393 58.100 0.215 0.000 1.051 42 Y CB 2.051 40.596 38.460 0.141 0.000 1.259 42 Y HN 0.306 nan 8.280 nan 0.000 0.468 43 Q N 2.680 122.578 119.800 0.163 0.000 2.327 43 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 43 Q C -1.485 174.479 176.000 -0.060 0.000 1.022 43 Q CA -0.702 55.022 55.803 -0.132 0.000 0.773 43 Q CB 1.665 30.293 28.738 -0.184 0.000 1.251 43 Q HN 0.857 nan 8.270 nan 0.000 0.457 44 Q N 3.910 123.676 119.800 -0.057 0.000 2.655 44 Q HA 0.238 4.578 4.340 0.000 0.000 0.228 44 Q C -0.954 175.021 176.000 -0.042 0.000 1.186 44 Q CA -0.227 55.573 55.803 -0.005 0.000 1.004 44 Q CB 0.825 29.605 28.738 0.070 0.000 1.242 44 Q HN 0.480 nan 8.270 nan 0.000 0.558 45 K N 2.660 123.031 120.400 -0.048 0.000 2.401 45 K HA 0.127 4.448 4.320 0.000 0.000 0.278 45 K C -2.394 174.195 176.600 -0.019 0.000 1.018 45 K CA -1.497 54.767 56.287 -0.039 0.000 0.981 45 K CB 0.292 32.778 32.500 -0.024 0.000 0.933 45 K HN 0.244 nan 8.250 nan 0.000 0.477 46 P HA -0.183 nan 4.420 nan 0.000 0.255 46 P C 0.234 177.534 177.300 0.001 0.000 1.141 46 P CA 1.450 64.552 63.100 0.003 0.000 0.767 46 P CB 0.111 31.819 31.700 0.014 0.000 0.726 47 G N 2.124 110.923 108.800 -0.001 0.000 2.160 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 47 G C -0.195 174.698 174.900 -0.012 0.000 1.022 47 G CA -0.316 44.780 45.100 -0.005 0.000 0.741 47 G HN 0.568 nan 8.290 nan 0.000 0.508 48 Q N -0.604 119.185 119.800 -0.017 0.000 2.501 48 Q HA 0.673 5.014 4.340 0.000 0.000 0.288 48 Q C 0.463 176.445 176.000 -0.029 0.000 1.051 48 Q CA -0.424 55.367 55.803 -0.020 0.000 0.788 48 Q CB 1.580 30.309 28.738 -0.014 0.000 1.469 48 Q HN 0.630 nan 8.270 nan 0.000 0.416 49 S N 0.170 115.853 115.700 -0.028 0.000 2.598 49 S HA 0.321 4.792 4.470 0.000 0.000 0.256 49 S C -2.218 172.367 174.600 -0.024 0.000 1.350 49 S CA -0.730 57.448 58.200 -0.037 0.000 0.984 49 S CB -0.162 63.022 63.200 -0.026 0.000 0.930 49 S HN 0.274 nan 8.310 nan 0.000 0.577 50 P HA 0.353 nan 4.420 nan 0.000 0.282 50 P C -0.688 176.668 177.300 0.094 0.000 1.286 50 P CA -0.521 62.604 63.100 0.041 0.000 0.777 50 P CB 0.364 32.083 31.700 0.031 0.000 1.184 51 K N -0.267 120.225 120.400 0.153 0.000 2.550 51 K HA 0.389 4.709 4.320 0.000 0.000 0.252 51 K C -1.634 174.984 176.600 0.031 0.000 0.943 51 K CA -0.749 55.582 56.287 0.074 0.000 0.806 51 K CB 2.206 34.714 32.500 0.013 0.000 1.289 51 K HN 0.176 nan 8.250 nan 0.000 0.435 52 V N 4.767 124.589 119.914 -0.153 0.000 2.834 52 V HA 0.197 4.318 4.120 0.000 0.000 0.301 52 V C 0.157 176.154 176.094 -0.161 0.000 1.066 52 V CA -0.065 61.992 62.300 -0.405 0.000 1.052 52 V CB 1.260 32.773 31.823 -0.515 0.000 1.021 52 V HN 0.802 nan 8.190 nan 0.000 0.480 53 L N 5.877 127.036 121.223 -0.106 0.000 2.624 53 L HA 0.501 4.841 4.340 0.000 0.000 0.222 53 L C 0.205 177.134 176.870 0.098 0.000 1.046 53 L CA 0.736 55.573 54.840 -0.005 0.000 0.872 53 L CB 0.245 42.291 42.059 -0.021 0.000 1.190 53 L HN 0.675 nan 8.230 nan 0.000 0.487 54 I N -3.101 117.554 120.570 0.141 0.000 2.961 54 I HA 0.433 4.603 4.170 0.000 0.000 0.303 54 I C -1.385 174.902 176.117 0.283 0.000 1.505 54 I CA -0.895 60.540 61.300 0.225 0.000 0.964 54 I CB 1.700 39.806 38.000 0.177 0.000 1.348 54 I HN 0.124 nan 8.210 nan 0.000 0.508 55 Y N -0.989 119.317 120.300 0.011 0.000 2.728 55 Y HA 0.693 5.244 4.550 0.000 0.000 0.330 55 Y C -0.794 175.178 175.900 0.122 0.000 1.234 55 Y CA -1.591 56.485 58.100 -0.040 0.000 1.070 55 Y CB 0.226 38.539 38.460 -0.245 0.000 1.300 55 Y HN 0.731 nan 8.280 nan 0.000 0.467 56 W N 1.038 122.361 121.300 0.038 0.000 4.849 56 W HA -0.176 4.485 4.660 0.000 0.000 0.358 56 W C 1.141 177.633 176.519 -0.045 0.000 1.331 56 W CA 2.828 60.135 57.345 -0.064 0.000 0.844 56 W CB -1.822 27.498 29.460 -0.234 0.000 2.434 56 W HN 1.768 nan 8.180 nan 0.000 1.458 57 A N -1.883 121.056 122.820 0.197 0.000 2.097 57 A HA -0.240 4.080 4.320 0.000 0.000 0.229 57 A C 0.783 178.522 177.584 0.259 0.000 0.571 57 A CA 2.723 54.910 52.037 0.250 0.000 1.156 57 A CB -1.858 17.313 19.000 0.284 0.000 1.413 57 A HN 1.870 nan 8.150 nan 0.000 0.705 58 S N -2.717 113.085 115.700 0.170 0.000 2.288 58 S HA 0.574 5.044 4.470 0.000 0.000 0.258 58 S C -0.669 173.953 174.600 0.037 0.000 0.919 58 S CA 0.679 58.947 58.200 0.113 0.000 1.010 58 S CB 0.806 64.066 63.200 0.099 0.000 1.231 58 S HN 1.547 nan 8.310 nan 0.000 0.403 59 T N 2.624 117.153 114.554 -0.041 0.000 3.588 59 T HA 0.272 4.623 4.350 0.000 0.000 0.253 59 T C -0.207 174.448 174.700 -0.075 0.000 0.887 59 T CA -0.665 61.341 62.100 -0.157 0.000 1.582 59 T CB 0.314 68.756 68.868 -0.710 0.000 0.810 59 T HN 0.691 nan 8.240 nan 0.000 0.598 60 R N 2.414 122.944 120.500 0.050 0.000 3.588 60 R HA -0.066 4.275 4.340 0.000 0.000 0.321 60 R C 0.622 177.023 176.300 0.168 0.000 0.664 60 R CA 0.075 56.244 56.100 0.116 0.000 1.038 60 R CB 0.021 30.380 30.300 0.099 0.000 0.907 60 R HN 0.440 nan 8.270 nan 0.000 0.358 61 E N 2.778 123.112 120.200 0.223 0.000 2.558 61 E HA -0.071 4.280 4.350 0.000 0.000 0.255 61 E C -0.505 176.163 176.600 0.114 0.000 0.968 61 E CA 0.397 56.914 56.400 0.194 0.000 0.939 61 E CB 0.473 30.218 29.700 0.076 0.000 0.921 61 E HN 0.385 nan 8.360 nan 0.000 0.477 62 S N 3.377 119.140 115.700 0.105 0.000 2.516 62 S HA 0.157 4.628 4.470 0.000 0.000 0.285 62 S C 1.468 176.103 174.600 0.058 0.000 1.312 62 S CA 0.653 58.898 58.200 0.074 0.000 1.026 62 S CB -0.121 63.117 63.200 0.063 0.000 0.801 62 S HN 1.096 nan 8.310 nan 0.000 0.504 63 G N -0.269 108.564 108.800 0.055 0.000 2.328 63 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 63 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 63 G C 0.240 175.181 174.900 0.068 0.000 1.014 63 G CA 0.346 45.476 45.100 0.050 0.000 0.620 63 G HN 0.970 nan 8.290 nan 0.000 0.530 64 V N 2.135 122.100 119.914 0.085 0.000 2.743 64 V HA 0.650 4.771 4.120 0.000 0.000 0.301 64 V C -1.270 174.917 176.094 0.155 0.000 1.057 64 V CA -1.664 60.712 62.300 0.126 0.000 1.006 64 V CB 1.240 33.142 31.823 0.132 0.000 1.024 64 V HN 0.164 nan 8.190 nan 0.000 0.473 65 P HA 0.021 nan 4.420 nan 0.000 0.271 65 P C -0.388 176.948 177.300 0.060 0.000 1.212 65 P CA 0.273 63.442 63.100 0.116 0.000 0.788 65 P CB 0.335 32.085 31.700 0.084 0.000 0.865 66 D N -0.046 120.335 120.400 -0.032 0.000 2.328 66 D HA -0.006 4.634 4.640 0.000 0.000 0.221 66 D C 1.694 177.934 176.300 -0.100 0.000 1.072 66 D CA 0.255 54.233 54.000 -0.038 0.000 0.850 66 D CB -0.041 40.736 40.800 -0.038 0.000 0.922 66 D HN 0.448 nan 8.370 nan 0.000 0.516 67 R N 0.071 120.449 120.500 -0.203 0.000 2.066 67 R HA 0.012 4.352 4.340 0.000 0.000 0.224 67 R C 0.950 177.004 176.300 -0.409 0.000 1.122 67 R CA 0.561 56.429 56.100 -0.386 0.000 0.974 67 R CB -0.831 29.073 30.300 -0.660 0.000 0.871 67 R HN -0.055 nan 8.270 nan 0.000 0.435 68 F N 3.365 123.268 119.950 -0.079 0.000 2.726 68 F HA 0.167 4.695 4.527 0.000 0.000 0.296 68 F C 0.296 176.017 175.800 -0.131 0.000 1.250 68 F CA 0.082 58.005 58.000 -0.130 0.000 1.434 68 F CB -0.712 38.236 39.000 -0.088 0.000 1.043 68 F HN -0.098 nan 8.300 nan 0.000 0.508 69 T N 0.743 115.280 114.554 -0.029 0.000 2.923 69 T HA 0.215 4.565 4.350 0.000 0.000 0.309 69 T C 0.843 175.509 174.700 -0.058 0.000 1.059 69 T CA 0.666 62.751 62.100 -0.025 0.000 1.133 69 T CB 0.455 69.296 68.868 -0.045 0.000 1.053 69 T HN 0.514 nan 8.240 nan 0.000 0.530 70 G N 1.784 110.571 108.800 -0.022 0.000 2.509 70 G HA2 0.790 4.750 3.960 0.000 0.000 0.328 70 G HA3 0.790 4.750 3.960 0.000 0.000 0.328 70 G C -0.650 174.257 174.900 0.011 0.000 1.194 70 G CA -1.052 44.038 45.100 -0.017 0.000 0.967 70 G HN 0.812 nan 8.290 nan 0.000 0.488 71 R N -1.363 119.160 120.500 0.039 0.000 2.907 71 R HA 0.738 5.078 4.340 0.000 0.000 0.266 71 R C 0.180 176.490 176.300 0.016 0.000 1.031 71 R CA -0.444 55.668 56.100 0.019 0.000 0.904 71 R CB -0.076 30.212 30.300 -0.020 0.000 1.358 71 R HN 1.935 nan 8.270 nan 0.000 0.438 72 G N -0.023 108.745 108.800 -0.053 0.000 3.149 72 G HA2 -0.122 3.838 3.960 0.000 0.000 0.685 72 G HA3 -0.122 3.838 3.960 0.000 0.000 0.685 72 G C 0.010 174.739 174.900 -0.286 0.000 1.589 72 G CA 0.106 45.122 45.100 -0.141 0.000 1.187 72 G HN 1.021 nan 8.290 nan 0.000 0.604 73 S N 1.852 117.326 115.700 -0.377 0.000 3.853 73 S HA 0.851 5.322 4.470 0.000 0.000 0.186 73 S C 2.148 176.293 174.600 -0.758 0.000 0.956 73 S CA 0.833 58.716 58.200 -0.528 0.000 1.468 73 S CB 0.005 63.069 63.200 -0.227 0.000 0.854 73 S HN 2.855 nan 8.310 nan 0.000 0.807 74 G N 0.920 109.499 108.800 -0.369 0.000 2.578 74 G HA2 -0.376 3.585 3.960 0.000 0.000 0.313 74 G HA3 -0.376 3.585 3.960 0.000 0.000 0.313 74 G C 0.861 175.632 174.900 -0.214 0.000 1.324 74 G CA 1.450 46.396 45.100 -0.257 0.000 0.955 74 G HN 1.401 nan 8.290 nan 0.000 0.541 75 T N -0.329 114.175 114.554 -0.083 0.000 3.057 75 T HA 0.188 4.538 4.350 0.000 0.000 0.254 75 T C 0.429 175.253 174.700 0.208 0.000 1.094 75 T CA 1.439 63.605 62.100 0.111 0.000 1.088 75 T CB -0.299 68.608 68.868 0.066 0.000 0.934 75 T HN 0.511 nan 8.240 nan 0.000 0.497 76 D N 0.743 121.110 120.400 -0.055 0.000 2.168 76 D HA 0.518 5.158 4.640 0.000 0.000 0.246 76 D C -0.825 175.403 176.300 -0.120 0.000 1.050 76 D CA -0.088 53.928 54.000 0.025 0.000 0.857 76 D CB 1.233 42.026 40.800 -0.010 0.000 1.169 76 D HN 0.342 nan 8.370 nan 0.000 0.453 77 F N -0.426 119.585 119.950 0.101 0.000 2.668 77 F HA 0.452 4.980 4.527 0.000 0.000 0.309 77 F C 0.150 176.087 175.800 0.228 0.000 1.117 77 F CA -0.874 57.219 58.000 0.154 0.000 0.951 77 F CB 2.485 41.607 39.000 0.205 0.000 1.323 77 F HN 0.204 nan 8.300 nan 0.000 0.451 78 T N 0.037 114.833 114.554 0.403 0.000 2.889 78 T HA 0.683 5.033 4.350 0.000 0.000 0.315 78 T C -2.207 172.497 174.700 0.007 0.000 1.291 78 T CA -0.766 61.488 62.100 0.257 0.000 1.028 78 T CB 1.858 70.786 68.868 0.100 0.000 1.235 78 T HN 0.726 nan 8.240 nan 0.000 0.491 79 L N 2.218 123.146 121.223 -0.492 0.000 2.356 79 L HA 0.790 5.130 4.340 0.000 0.000 0.277 79 L C -0.163 176.394 176.870 -0.521 0.000 0.996 79 L CA -0.183 54.167 54.840 -0.817 0.000 0.822 79 L CB 2.013 42.908 42.059 -1.940 0.000 1.256 79 L HN 1.023 nan 8.230 nan 0.000 0.413 80 T N 3.081 117.440 114.554 -0.325 0.000 2.743 80 T HA 0.393 4.743 4.350 0.000 0.000 0.292 80 T C 1.160 175.715 174.700 -0.242 0.000 0.972 80 T CA -0.688 61.263 62.100 -0.249 0.000 0.967 80 T CB 0.885 69.644 68.868 -0.182 0.000 0.926 80 T HN 0.473 nan 8.240 nan 0.000 0.459 81 I N 2.064 122.482 120.570 -0.253 0.000 2.928 81 I HA -0.062 4.108 4.170 0.000 0.000 0.266 81 I C 1.903 177.811 176.117 -0.349 0.000 1.234 81 I CA 1.139 62.281 61.300 -0.264 0.000 1.483 81 I CB -2.127 35.765 38.000 -0.179 0.000 1.097 81 I HN 1.161 nan 8.210 nan 0.000 0.455 82 S N 0.856 116.414 115.700 -0.237 0.000 3.820 82 S HA -0.249 4.221 4.470 0.000 0.000 0.628 82 S C 0.641 175.142 174.600 -0.165 0.000 2.302 82 S CA 0.654 58.736 58.200 -0.196 0.000 3.868 82 S CB -1.968 61.099 63.200 -0.222 0.000 0.241 82 S HN 0.491 nan 8.310 nan 0.000 0.946 83 S N 2.761 118.368 115.700 -0.155 0.000 3.911 83 S HA 0.443 4.913 4.470 0.000 0.000 0.188 83 S C 1.046 175.570 174.600 -0.127 0.000 1.147 83 S CA -0.268 57.859 58.200 -0.121 0.000 0.961 83 S CB -1.633 61.505 63.200 -0.104 0.000 1.582 83 S HN 1.962 nan 8.310 nan 0.000 0.458 84 V N -0.349 119.498 119.914 -0.112 0.000 3.230 84 V HA 0.115 4.235 4.120 0.000 0.000 0.302 84 V C 0.283 176.346 176.094 -0.051 0.000 1.158 84 V CA -0.186 62.070 62.300 -0.074 0.000 1.279 84 V CB -0.051 31.748 31.823 -0.041 0.000 0.983 84 V HN 0.704 nan 8.190 nan 0.000 0.506 85 Q N 1.540 121.328 119.800 -0.020 0.000 2.873 85 Q HA 0.708 5.048 4.340 0.000 0.000 0.297 85 Q C 1.021 177.016 176.000 -0.008 0.000 1.064 85 Q CA -0.290 55.504 55.803 -0.016 0.000 0.816 85 Q CB 1.622 30.361 28.738 0.002 0.000 1.481 85 Q HN 0.807 nan 8.270 nan 0.000 0.488 86 A N 0.701 123.508 122.820 -0.021 0.000 1.929 86 A HA -0.133 4.187 4.320 0.000 0.000 0.216 86 A C 1.179 178.757 177.584 -0.009 0.000 1.176 86 A CA 1.396 53.412 52.037 -0.035 0.000 0.628 86 A CB -0.245 18.723 19.000 -0.053 0.000 0.816 86 A HN 0.647 nan 8.150 nan 0.000 0.444 87 E N 0.398 120.604 120.200 0.011 0.000 2.438 87 E HA -0.040 4.310 4.350 0.000 0.000 0.192 87 E C -0.342 176.305 176.600 0.078 0.000 1.110 87 E CA 0.351 56.770 56.400 0.032 0.000 0.893 87 E CB -0.344 29.378 29.700 0.037 0.000 0.990 87 E HN 0.413 nan 8.360 nan 0.000 0.490 88 D N 0.764 121.217 120.400 0.089 0.000 2.339 88 D HA -0.051 4.590 4.640 0.000 0.000 0.217 88 D C 0.336 176.756 176.300 0.201 0.000 1.050 88 D CA 0.182 54.290 54.000 0.181 0.000 0.856 88 D CB 0.144 41.040 40.800 0.159 0.000 0.922 88 D HN 0.086 nan 8.370 nan 0.000 0.518 89 Q N 1.063 120.924 119.800 0.102 0.000 2.255 89 Q HA 0.337 4.677 4.340 0.000 0.000 0.280 89 Q C -0.514 175.506 176.000 0.034 0.000 1.068 89 Q CA 0.224 56.068 55.803 0.068 0.000 0.911 89 Q CB 0.619 29.364 28.738 0.011 0.000 1.157 89 Q HN 0.179 nan 8.270 nan 0.000 0.380 90 A N 3.002 125.829 122.820 0.012 0.000 2.429 90 A HA 0.427 4.747 4.320 0.000 0.000 0.295 90 A C -1.707 175.772 177.584 -0.176 0.000 1.032 90 A CA -0.330 51.640 52.037 -0.112 0.000 0.572 90 A CB 0.499 19.359 19.000 -0.234 0.000 1.487 90 A HN 0.352 nan 8.150 nan 0.000 0.632 91 V N 0.855 120.609 119.914 -0.267 0.000 2.350 91 V HA 0.499 4.619 4.120 0.000 0.000 0.285 91 V C -1.206 174.567 176.094 -0.534 0.000 1.014 91 V CA -0.297 61.828 62.300 -0.291 0.000 0.831 91 V CB 0.550 32.264 31.823 -0.181 0.000 1.000 91 V HN 0.644 nan 8.190 nan 0.000 0.433 92 Y N 4.181 124.408 120.300 -0.122 0.000 2.316 92 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 92 Y C -0.133 175.725 175.900 -0.070 0.000 1.083 92 Y CA -0.023 58.140 58.100 0.105 0.000 1.206 92 Y CB 1.005 39.650 38.460 0.308 0.000 1.195 92 Y HN 0.547 nan 8.280 nan 0.000 0.497 93 Y N 1.216 121.692 120.300 0.292 0.000 2.509 93 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 93 Y C -0.248 175.576 175.900 -0.126 0.000 1.038 93 Y CA -1.509 56.647 58.100 0.093 0.000 1.089 93 Y CB 1.494 39.992 38.460 0.062 0.000 1.241 93 Y HN 0.639 nan 8.280 nan 0.000 0.468 94 c N 1.129 119.557 118.600 -0.285 0.000 2.340 94 c HA 0.801 5.371 4.570 0.000 0.000 0.323 94 c C -0.551 173.372 174.090 -0.279 0.000 1.260 94 c CA -1.266 54.677 56.329 -0.643 0.000 1.464 94 c CB 0.095 41.890 42.510 -1.192 0.000 2.156 94 c HN 0.933 nan 8.230 nan 0.000 0.476 95 K N 2.498 122.775 120.400 -0.205 0.000 2.238 95 K HA 0.747 5.067 4.320 0.000 0.000 0.239 95 K C -0.356 176.116 176.600 -0.214 0.000 0.987 95 K CA -0.196 55.908 56.287 -0.305 0.000 0.857 95 K CB 1.660 33.959 32.500 -0.336 0.000 1.154 95 K HN 0.946 nan 8.250 nan 0.000 0.439 96 Q N 0.212 119.891 119.800 -0.202 0.000 2.882 96 Q HA 0.683 5.024 4.340 0.000 0.000 0.315 96 Q C -0.908 175.090 176.000 -0.004 0.000 1.004 96 Q CA -0.623 55.140 55.803 -0.067 0.000 0.777 96 Q CB 1.710 30.412 28.738 -0.061 0.000 1.506 96 Q HN 0.497 nan 8.270 nan 0.000 0.489 97 A N -1.083 121.818 122.820 0.136 0.000 2.480 97 A HA 0.098 4.418 4.320 0.000 0.000 0.191 97 A C 0.997 178.637 177.584 0.093 0.000 1.503 97 A CA 0.345 52.423 52.037 0.067 0.000 1.110 97 A CB -0.647 18.368 19.000 0.025 0.000 1.401 97 A HN 0.794 nan 8.150 nan 0.000 0.533 98 Y N 1.253 121.620 120.300 0.111 0.000 2.387 98 Y HA -0.115 4.435 4.550 0.000 0.000 0.280 98 Y C -0.057 175.832 175.900 -0.017 0.000 1.196 98 Y CA 1.735 59.872 58.100 0.061 0.000 1.322 98 Y CB -0.341 38.314 38.460 0.324 0.000 0.970 98 Y HN 0.255 nan 8.280 nan 0.000 0.564 99 I N 2.165 122.689 120.570 -0.077 0.000 2.599 99 I HA 0.235 4.406 4.170 0.000 0.000 0.285 99 I C -2.438 173.585 176.117 -0.156 0.000 1.168 99 I CA -2.146 58.943 61.300 -0.351 0.000 1.060 99 I CB 1.949 39.560 38.000 -0.649 0.000 1.249 99 I HN -0.205 nan 8.210 nan 0.000 0.442 100 P HA 0.114 nan 4.420 nan 0.000 0.270 100 P C -2.509 174.742 177.300 -0.082 0.000 1.221 100 P CA -0.536 62.507 63.100 -0.095 0.000 0.788 100 P CB -0.446 31.202 31.700 -0.088 0.000 0.904 101 P HA 0.206 nan 4.420 nan 0.000 0.289 101 P C -0.268 176.986 177.300 -0.077 0.000 1.299 101 P CA -0.426 62.638 63.100 -0.061 0.000 0.766 101 P CB 0.314 31.987 31.700 -0.045 0.000 1.226 102 L N 0.418 121.587 121.223 -0.089 0.000 2.397 102 L HA 0.229 4.569 4.340 0.000 0.000 0.271 102 L C 1.463 178.207 176.870 -0.211 0.000 1.148 102 L CA 0.566 55.312 54.840 -0.158 0.000 0.825 102 L CB -0.133 41.819 42.059 -0.179 0.000 1.117 102 L HN 0.557 nan 8.230 nan 0.000 0.456 103 T N -0.436 113.957 114.554 -0.268 0.000 2.852 103 T HA 0.670 5.020 4.350 0.000 0.000 0.281 103 T C -0.424 173.974 174.700 -0.504 0.000 0.993 103 T CA -0.350 61.598 62.100 -0.254 0.000 0.933 103 T CB 0.848 69.627 68.868 -0.148 0.000 1.187 103 T HN 0.230 nan 8.240 nan 0.000 0.559 104 F N -0.455 119.459 119.950 -0.059 0.000 3.482 104 F HA 0.424 4.951 4.527 0.000 0.000 0.383 104 F C 0.612 176.392 175.800 -0.035 0.000 1.242 104 F CA -1.019 56.940 58.000 -0.069 0.000 1.339 104 F CB 1.096 40.040 39.000 -0.094 0.000 1.855 104 F HN 1.075 nan 8.300 nan 0.000 0.731 105 G N 1.089 109.941 108.800 0.088 0.000 2.544 105 G HA2 0.403 4.363 3.960 0.000 0.000 0.242 105 G HA3 0.403 4.363 3.960 0.000 0.000 0.242 105 G C 0.900 175.878 174.900 0.130 0.000 1.247 105 G CA 0.110 45.247 45.100 0.062 0.000 0.840 105 G HN 0.854 nan 8.290 nan 0.000 0.578 106 A N 1.238 124.118 122.820 0.099 0.000 1.859 106 A HA 0.380 4.701 4.320 0.000 0.000 0.218 106 A C 1.673 179.338 177.584 0.136 0.000 1.209 106 A CA 2.434 54.542 52.037 0.118 0.000 0.639 106 A CB -0.939 18.104 19.000 0.073 0.000 0.835 106 A HN 2.632 nan 8.150 nan 0.000 0.450 107 G N -4.446 104.374 108.800 0.033 0.000 2.357 107 G HA2 0.378 4.338 3.960 0.000 0.000 0.643 107 G HA3 0.378 4.338 3.960 0.000 0.000 0.643 107 G C -0.647 174.221 174.900 -0.054 0.000 1.358 107 G CA -0.294 44.740 45.100 -0.110 0.000 0.986 107 G HN 0.797 nan 8.290 nan 0.000 0.620 108 T N 0.720 115.281 114.554 0.012 0.000 2.786 108 T HA 0.548 4.898 4.350 0.000 0.000 0.283 108 T C 0.245 175.004 174.700 0.099 0.000 0.992 108 T CA -0.552 61.607 62.100 0.097 0.000 0.954 108 T CB 1.628 70.624 68.868 0.214 0.000 0.934 108 T HN 0.743 nan 8.240 nan 0.000 0.440 109 K N 3.032 123.469 120.400 0.060 0.000 2.297 109 K HA 0.304 4.625 4.320 0.000 0.000 0.286 109 K C -0.186 176.493 176.600 0.131 0.000 1.053 109 K CA -0.724 55.606 56.287 0.072 0.000 0.940 109 K CB 0.351 32.881 32.500 0.051 0.000 1.019 109 K HN 0.320 nan 8.250 nan 0.000 0.475 110 L N 5.434 126.766 121.223 0.183 0.000 2.923 110 L HA 0.193 4.533 4.340 0.000 0.000 0.231 110 L C 0.061 177.008 176.870 0.129 0.000 1.300 110 L CA 0.173 55.126 54.840 0.189 0.000 1.184 110 L CB -0.736 41.509 42.059 0.310 0.000 1.511 110 L HN 0.793 nan 8.230 nan 0.000 0.448 111 E N -0.041 120.224 120.200 0.109 0.000 3.140 111 E HA 0.015 4.366 4.350 0.000 0.000 0.352 111 E C -0.676 175.958 176.600 0.057 0.000 1.493 111 E CA 0.319 56.779 56.400 0.099 0.000 1.812 111 E CB 0.415 30.204 29.700 0.149 0.000 0.945 111 E HN 0.242 nan 8.360 nan 0.000 0.600 112 L N -1.090 120.153 121.223 0.034 0.000 2.765 112 L HA 0.422 4.762 4.340 0.000 0.000 0.263 112 L C -1.661 175.104 176.870 -0.174 0.000 1.068 112 L CA -0.363 54.437 54.840 -0.067 0.000 0.903 112 L CB 1.952 43.928 42.059 -0.139 0.000 1.512 112 L HN 0.456 nan 8.230 nan 0.000 0.404 113 K N 0.253 120.463 120.400 -0.318 0.000 2.555 113 K HA 0.903 5.223 4.320 0.000 0.000 0.279 113 K C -1.621 174.715 176.600 -0.440 0.000 0.986 113 K CA -0.889 55.050 56.287 -0.580 0.000 0.880 113 K CB 3.212 35.716 32.500 0.006 0.000 1.474 113 K HN 0.747 nan 8.250 nan 0.000 0.433 114 R N -1.124 119.148 120.500 -0.379 0.000 3.135 114 R HA 0.433 4.773 4.340 0.000 0.000 0.276 114 R C -1.613 174.719 176.300 0.055 0.000 0.925 114 R CA -0.967 55.046 56.100 -0.144 0.000 0.809 114 R CB -0.166 30.023 30.300 -0.184 0.000 1.511 114 R HN 0.546 nan 8.270 nan 0.000 0.486 115 A N 1.658 124.506 122.820 0.047 0.000 2.532 115 A HA 0.113 4.433 4.320 0.000 0.000 0.269 115 A C -0.546 177.143 177.584 0.175 0.000 1.079 115 A CA 0.598 52.691 52.037 0.094 0.000 0.800 115 A CB -0.940 18.092 19.000 0.054 0.000 1.000 115 A HN 0.470 nan 8.150 nan 0.000 0.522 116 D N 1.193 121.725 120.400 0.221 0.000 2.629 116 D HA 0.316 4.956 4.640 0.000 0.000 0.228 116 D C 0.606 177.036 176.300 0.216 0.000 1.127 116 D CA 1.798 55.947 54.000 0.248 0.000 0.855 116 D CB 0.521 41.408 40.800 0.144 0.000 1.180 116 D HN 0.795 nan 8.370 nan 0.000 0.484 117 A N 0.901 123.889 122.820 0.279 0.000 2.437 117 A HA 0.888 5.208 4.320 0.000 0.000 0.288 117 A C -1.138 176.618 177.584 0.287 0.000 1.201 117 A CA -0.378 51.809 52.037 0.251 0.000 0.795 117 A CB 1.642 20.778 19.000 0.227 0.000 1.359 117 A HN 0.575 nan 8.150 nan 0.000 0.435 118 A N 0.870 123.814 122.820 0.207 0.000 2.371 118 A HA 0.801 5.121 4.320 0.000 0.000 0.311 118 A C -2.922 174.706 177.584 0.074 0.000 1.068 118 A CA -1.722 50.405 52.037 0.150 0.000 0.744 118 A CB 0.901 19.959 19.000 0.097 0.000 1.239 118 A HN 0.536 nan 8.150 nan 0.000 0.435 119 P HA 0.148 nan 4.420 nan 0.000 0.276 119 P C -0.372 176.881 177.300 -0.078 0.000 1.253 119 P CA 0.340 63.337 63.100 -0.171 0.000 0.766 119 P CB 0.657 32.029 31.700 -0.547 0.000 0.845 120 T N 3.769 118.329 114.554 0.010 0.000 2.875 120 T HA 0.177 4.528 4.350 0.000 0.000 0.307 120 T C 0.535 175.235 174.700 0.001 0.000 1.013 120 T CA -0.254 61.852 62.100 0.009 0.000 0.970 120 T CB -0.236 68.653 68.868 0.036 0.000 0.986 120 T HN 0.105 nan 8.240 nan 0.000 0.536 121 V N 4.255 124.136 119.914 -0.056 0.000 2.557 121 V HA 0.114 4.234 4.120 0.000 0.000 0.301 121 V C 0.574 176.612 176.094 -0.093 0.000 1.026 121 V CA 0.122 62.373 62.300 -0.080 0.000 1.137 121 V CB 0.370 32.108 31.823 -0.142 0.000 0.917 121 V HN 0.863 nan 8.190 nan 0.000 0.484 122 S N 6.084 121.735 115.700 -0.081 0.000 2.745 122 S HA 0.535 5.005 4.470 0.000 0.000 0.283 122 S C -0.455 173.762 174.600 -0.639 0.000 1.170 122 S CA -0.366 57.695 58.200 -0.232 0.000 1.119 122 S CB 1.088 64.355 63.200 0.112 0.000 1.035 122 S HN 0.656 nan 8.310 nan 0.000 0.483 123 I N 3.323 123.429 120.570 -0.773 0.000 2.488 123 I HA 0.691 4.861 4.170 0.000 0.000 0.299 123 I C -1.636 173.853 176.117 -1.047 0.000 0.984 123 I CA -0.926 59.935 61.300 -0.730 0.000 1.250 123 I CB 0.759 38.515 38.000 -0.406 0.000 1.389 123 I HN 0.487 nan 8.210 nan 0.000 0.488 124 F N 6.339 126.147 119.950 -0.237 0.000 2.596 124 F HA 0.515 5.042 4.527 0.000 0.000 0.311 124 F C -2.474 173.136 175.800 -0.316 0.000 1.116 124 F CA -1.977 55.858 58.000 -0.275 0.000 0.957 124 F CB 1.605 40.485 39.000 -0.200 0.000 1.250 124 F HN 0.237 nan 8.300 nan 0.000 0.444 125 P HA 0.371 nan 4.420 nan 0.000 0.286 125 P C -2.759 174.496 177.300 -0.074 0.000 1.261 125 P CA -1.773 61.112 63.100 -0.358 0.000 0.821 125 P CB 1.296 32.514 31.700 -0.802 0.000 1.013 126 P HA -0.021 nan 4.420 nan 0.000 0.270 126 P C -0.004 177.317 177.300 0.035 0.000 1.216 126 P CA 0.511 63.595 63.100 -0.026 0.000 0.788 126 P CB 0.162 31.817 31.700 -0.074 0.000 0.883 127 S N -0.592 115.119 115.700 0.018 0.000 2.437 127 S HA 0.237 4.707 4.470 0.000 0.000 0.305 127 S C 1.241 175.862 174.600 0.035 0.000 1.109 127 S CA 0.060 58.274 58.200 0.024 0.000 1.099 127 S CB 0.874 64.072 63.200 -0.004 0.000 1.004 127 S HN 0.448 nan 8.310 nan 0.000 0.475 128 S N 2.494 118.220 115.700 0.043 0.000 2.434 128 S HA -0.319 4.151 4.470 0.000 0.000 0.250 128 S C 1.521 176.139 174.600 0.029 0.000 1.102 128 S CA 1.693 59.919 58.200 0.042 0.000 1.104 128 S CB -0.927 62.293 63.200 0.033 0.000 0.957 128 S HN 0.806 nan 8.310 nan 0.000 0.456 129 E N 1.330 121.541 120.200 0.018 0.000 2.021 129 E HA -0.261 4.089 4.350 0.000 0.000 0.200 129 E C 2.378 178.984 176.600 0.010 0.000 1.015 129 E CA 1.858 58.264 56.400 0.009 0.000 0.824 129 E CB -0.543 29.157 29.700 -0.000 0.000 0.762 129 E HN 0.884 nan 8.360 nan 0.000 0.454 130 Q N 0.223 120.027 119.800 0.007 0.000 2.224 130 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 130 Q C 2.239 178.250 176.000 0.018 0.000 0.970 130 Q CA 0.504 56.308 55.803 0.003 0.000 0.865 130 Q CB 0.060 28.791 28.738 -0.012 0.000 0.922 130 Q HN 0.143 nan 8.270 nan 0.000 0.445 131 L N 0.907 122.150 121.223 0.034 0.000 1.934 131 L HA -0.233 4.107 4.340 0.000 0.000 0.227 131 L C 2.727 179.618 176.870 0.035 0.000 1.084 131 L CA 2.667 57.538 54.840 0.051 0.000 0.790 131 L CB -2.066 40.032 42.059 0.066 0.000 0.896 131 L HN 0.510 nan 8.230 nan 0.000 0.437 132 T N -3.518 111.052 114.554 0.028 0.000 2.932 132 T HA -0.200 4.150 4.350 0.000 0.000 0.269 132 T C 1.833 176.542 174.700 0.015 0.000 1.131 132 T CA 1.503 63.615 62.100 0.020 0.000 1.107 132 T CB -0.523 68.355 68.868 0.017 0.000 0.824 132 T HN 0.281 nan 8.240 nan 0.000 0.552 133 S N 0.453 116.161 115.700 0.015 0.000 2.558 133 S HA 0.391 4.861 4.470 0.000 0.000 0.217 133 S C 1.196 175.802 174.600 0.009 0.000 0.975 133 S CA 0.502 58.707 58.200 0.008 0.000 0.912 133 S CB -1.033 62.169 63.200 0.003 0.000 0.776 133 S HN 1.451 nan 8.310 nan 0.000 0.526 134 G N 0.005 108.814 108.800 0.015 0.000 2.689 134 G HA2 0.338 4.298 3.960 0.000 0.000 0.273 134 G HA3 0.338 4.298 3.960 0.000 0.000 0.273 134 G C 0.314 175.224 174.900 0.016 0.000 1.062 134 G CA -0.270 44.840 45.100 0.016 0.000 1.279 134 G HN 1.510 nan 8.290 nan 0.000 0.547 135 G N -1.043 107.773 108.800 0.027 0.000 2.348 135 G HA2 0.664 4.624 3.960 0.000 0.000 0.606 135 G HA3 0.664 4.624 3.960 0.000 0.000 0.606 135 G C -0.431 174.482 174.900 0.022 0.000 1.466 135 G CA 0.794 45.907 45.100 0.022 0.000 0.950 135 G HN 2.681 nan 8.290 nan 0.000 0.657 136 A N 0.302 123.123 122.820 0.002 0.000 2.480 136 A HA 0.875 5.195 4.320 0.000 0.000 0.289 136 A C -0.353 177.118 177.584 -0.188 0.000 1.044 136 A CA 0.299 52.306 52.037 -0.050 0.000 0.761 136 A CB 1.732 20.760 19.000 0.046 0.000 1.289 136 A HN 1.799 nan 8.150 nan 0.000 0.401 137 S N 0.969 116.556 115.700 -0.188 0.000 2.473 137 S HA 0.684 5.154 4.470 0.000 0.000 0.307 137 S C -0.186 174.273 174.600 -0.235 0.000 1.094 137 S CA -0.362 57.701 58.200 -0.229 0.000 1.070 137 S CB 1.167 64.264 63.200 -0.172 0.000 1.019 137 S HN 0.791 nan 8.310 nan 0.000 0.480 138 V N 3.733 123.477 119.914 -0.283 0.000 2.834 138 V HA 0.739 4.859 4.120 0.000 0.000 0.313 138 V C -0.121 175.958 176.094 -0.025 0.000 1.060 138 V CA -0.659 61.551 62.300 -0.151 0.000 0.989 138 V CB 1.781 33.530 31.823 -0.123 0.000 1.041 138 V HN 0.583 nan 8.190 nan 0.000 0.459 139 V N 2.619 122.608 119.914 0.125 0.000 2.841 139 V HA 0.703 4.823 4.120 0.000 0.000 0.310 139 V C -1.256 174.843 176.094 0.008 0.000 1.090 139 V CA -0.332 62.061 62.300 0.155 0.000 0.930 139 V CB 1.900 33.616 31.823 -0.178 0.000 1.014 139 V HN 1.152 nan 8.190 nan 0.000 0.425 140 c N 7.110 125.641 118.600 -0.115 0.000 2.551 140 c HA 0.778 5.348 4.570 0.000 0.000 0.332 140 c C -1.112 172.822 174.090 -0.261 0.000 1.139 140 c CA -0.706 55.374 56.329 -0.416 0.000 1.328 140 c CB 0.386 42.404 42.510 -0.820 0.000 1.903 140 c HN 0.725 nan 8.230 nan 0.000 0.459 141 F N 4.772 124.709 119.950 -0.020 0.000 2.403 141 F HA 0.746 5.274 4.527 0.000 0.000 0.326 141 F C 0.258 176.031 175.800 -0.046 0.000 1.081 141 F CA -1.128 56.889 58.000 0.028 0.000 1.041 141 F CB 1.194 40.274 39.000 0.132 0.000 1.234 141 F HN 0.383 nan 8.300 nan 0.000 0.503 142 L N 3.422 124.795 121.223 0.251 0.000 2.485 142 L HA 0.420 4.760 4.340 0.000 0.000 0.260 142 L C -0.932 176.069 176.870 0.218 0.000 0.998 142 L CA -0.617 54.265 54.840 0.069 0.000 0.883 142 L CB 0.793 42.796 42.059 -0.093 0.000 1.196 142 L HN 0.494 nan 8.230 nan 0.000 0.443 143 N N 2.276 121.084 118.700 0.180 0.000 2.443 143 N HA 0.335 5.075 4.740 0.000 0.000 0.295 143 N C -0.635 175.078 175.510 0.338 0.000 1.076 143 N CA -0.769 52.428 53.050 0.244 0.000 0.919 143 N CB 1.559 40.109 38.487 0.104 0.000 1.176 143 N HN 0.451 nan 8.380 nan 0.000 0.487 144 N N 0.421 119.300 118.700 0.300 0.000 2.438 144 N HA -0.209 4.531 4.740 0.000 0.000 0.295 144 N C -1.515 174.189 175.510 0.324 0.000 1.416 144 N CA 0.967 54.129 53.050 0.188 0.000 0.646 144 N CB -1.217 37.336 38.487 0.110 0.000 0.955 144 N HN 0.560 nan 8.380 nan 0.000 0.502 145 F N -1.054 118.969 119.950 0.121 0.000 2.744 145 F HA 0.718 5.245 4.527 0.000 0.000 0.311 145 F C -1.383 174.599 175.800 0.303 0.000 1.144 145 F CA -1.335 56.766 58.000 0.168 0.000 0.938 145 F CB 1.349 40.384 39.000 0.057 0.000 1.292 145 F HN 0.158 nan 8.300 nan 0.000 0.444 146 Y N 2.231 122.765 120.300 0.390 0.000 2.519 146 Y HA 0.591 5.142 4.550 0.000 0.000 0.336 146 Y C -2.801 173.310 175.900 0.351 0.000 1.089 146 Y CA -1.816 56.470 58.100 0.311 0.000 1.025 146 Y CB 3.016 41.566 38.460 0.149 0.000 1.318 146 Y HN 0.469 nan 8.280 nan 0.000 0.452 147 P HA 0.150 nan 4.420 nan 0.000 0.318 147 P C -0.617 176.616 177.300 -0.111 0.000 1.309 147 P CA -0.056 62.326 63.100 -1.198 0.000 0.736 147 P CB 0.889 31.991 31.700 -0.997 0.000 1.440 148 K N -1.545 118.787 120.400 -0.114 0.000 2.426 148 K HA 0.116 4.436 4.320 0.000 0.000 0.193 148 K C -0.112 176.553 176.600 0.108 0.000 1.028 148 K CA 0.212 56.439 56.287 -0.100 0.000 1.047 148 K CB -0.444 31.549 32.500 -0.845 0.000 0.821 148 K HN 0.105 nan 8.250 nan 0.000 0.513 149 D N 1.678 122.153 120.400 0.125 0.000 2.417 149 D HA 0.170 4.810 4.640 0.000 0.000 0.250 149 D C -0.569 175.902 176.300 0.285 0.000 1.166 149 D CA 0.378 54.440 54.000 0.103 0.000 0.881 149 D CB 0.589 41.413 40.800 0.040 0.000 1.164 149 D HN 0.068 nan 8.370 nan 0.000 0.467 150 I N 2.597 123.292 120.570 0.209 0.000 2.842 150 I HA 0.335 4.505 4.170 0.000 0.000 0.297 150 I C -1.312 174.911 176.117 0.177 0.000 1.380 150 I CA -0.612 60.812 61.300 0.206 0.000 1.018 150 I CB 2.048 40.176 38.000 0.213 0.000 1.311 150 I HN 0.357 nan 8.210 nan 0.000 0.439 151 N N 3.717 122.494 118.700 0.128 0.000 2.455 151 N HA 0.683 5.423 4.740 0.000 0.000 0.285 151 N C -1.734 173.825 175.510 0.082 0.000 1.080 151 N CA -0.380 52.748 53.050 0.132 0.000 0.932 151 N CB 2.690 41.240 38.487 0.105 0.000 1.610 151 N HN 0.182 nan 8.380 nan 0.000 0.493 152 V N 1.759 121.733 119.914 0.100 0.000 3.007 152 V HA 0.584 4.704 4.120 0.000 0.000 0.311 152 V C -0.866 175.299 176.094 0.119 0.000 1.120 152 V CA -0.742 61.587 62.300 0.048 0.000 0.980 152 V CB 2.334 34.141 31.823 -0.026 0.000 1.033 152 V HN 0.650 nan 8.190 nan 0.000 0.429 153 K N 0.914 121.368 120.400 0.091 0.000 2.444 153 K HA 0.724 5.044 4.320 0.000 0.000 0.252 153 K C -2.231 174.494 176.600 0.208 0.000 0.993 153 K CA -0.840 55.580 56.287 0.221 0.000 0.847 153 K CB 2.537 35.123 32.500 0.143 0.000 1.340 153 K HN 0.455 nan 8.250 nan 0.000 0.446 154 W N 0.981 122.279 121.300 -0.002 0.000 2.736 154 W HA 0.499 5.159 4.660 0.000 0.000 0.335 154 W C -0.638 175.884 176.519 0.004 0.000 1.059 154 W CA -0.619 56.727 57.345 0.003 0.000 1.226 154 W CB 1.841 31.302 29.460 0.002 0.000 1.416 154 W HN 0.396 nan 8.180 nan 0.000 0.505 155 K N 2.901 123.435 120.400 0.222 0.000 2.316 155 K HA 0.711 5.031 4.320 0.000 0.000 0.251 155 K C -1.023 175.623 176.600 0.076 0.000 0.934 155 K CA -0.997 55.356 56.287 0.110 0.000 0.802 155 K CB 2.507 35.033 32.500 0.044 0.000 1.171 155 K HN 0.357 nan 8.250 nan 0.000 0.426 156 I N 2.023 122.578 120.570 -0.026 0.000 2.406 156 I HA 0.083 4.253 4.170 0.000 0.000 0.290 156 I C -0.141 175.833 176.117 -0.238 0.000 0.999 156 I CA -0.454 60.737 61.300 -0.181 0.000 1.124 156 I CB 1.612 39.440 38.000 -0.286 0.000 1.289 156 I HN 0.671 nan 8.210 nan 0.000 0.441 157 D N 5.283 125.509 120.400 -0.290 0.000 2.839 157 D HA -0.242 4.398 4.640 0.000 0.000 0.229 157 D C 0.953 177.205 176.300 -0.080 0.000 1.170 157 D CA 1.670 55.579 54.000 -0.152 0.000 0.698 157 D CB -0.361 40.424 40.800 -0.025 0.000 1.067 157 D HN 1.155 nan 8.370 nan 0.000 0.422 158 G N -1.038 107.716 108.800 -0.077 0.000 3.141 158 G HA2 -0.247 3.713 3.960 0.000 0.000 0.205 158 G HA3 -0.247 3.713 3.960 0.000 0.000 0.205 158 G C 0.129 175.012 174.900 -0.028 0.000 1.924 158 G CA 0.404 45.479 45.100 -0.041 0.000 1.573 158 G HN 0.967 nan 8.290 nan 0.000 0.591 159 S N 1.949 117.633 115.700 -0.027 0.000 2.549 159 S HA 0.419 4.889 4.470 0.000 0.000 0.286 159 S C 0.210 174.804 174.600 -0.010 0.000 1.314 159 S CA 0.627 58.819 58.200 -0.014 0.000 1.062 159 S CB 1.696 64.891 63.200 -0.009 0.000 0.865 159 S HN 0.843 nan 8.310 nan 0.000 0.498 160 E N 3.064 123.272 120.200 0.013 0.000 2.152 160 E HA 0.127 4.477 4.350 0.000 0.000 0.285 160 E C 0.155 176.775 176.600 0.033 0.000 1.043 160 E CA -0.677 55.745 56.400 0.038 0.000 0.839 160 E CB 0.489 30.217 29.700 0.047 0.000 1.069 160 E HN 0.477 nan 8.360 nan 0.000 0.399 161 R N 2.493 123.013 120.500 0.034 0.000 3.357 161 R HA 0.002 4.342 4.340 0.000 0.000 0.218 161 R C 0.365 176.672 176.300 0.012 0.000 1.015 161 R CA 0.087 56.192 56.100 0.009 0.000 1.122 161 R CB -0.094 30.196 30.300 -0.017 0.000 0.804 161 R HN 0.642 nan 8.270 nan 0.000 0.466 162 Q N 0.235 120.027 119.800 -0.014 0.000 2.438 162 Q HA 0.169 4.509 4.340 0.000 0.000 0.187 162 Q C -1.917 174.066 176.000 -0.028 0.000 0.568 162 Q CA -0.014 55.783 55.803 -0.010 0.000 1.053 162 Q CB -0.371 28.374 28.738 0.012 0.000 1.426 162 Q HN 0.596 nan 8.270 nan 0.000 0.328 163 N N -0.253 118.409 118.700 -0.062 0.000 3.063 163 N HA 0.533 5.273 4.740 0.000 0.000 0.242 163 N C -0.469 174.979 175.510 -0.104 0.000 1.146 163 N CA 0.626 53.637 53.050 -0.065 0.000 0.974 163 N CB 1.462 39.925 38.487 -0.040 0.000 1.584 163 N HN 0.431 nan 8.380 nan 0.000 0.636 164 G N 0.333 109.058 108.800 -0.125 0.000 2.157 164 G HA2 -0.163 3.797 3.960 0.000 0.000 0.118 164 G HA3 -0.163 3.797 3.960 0.000 0.000 0.118 164 G C -0.600 174.137 174.900 -0.272 0.000 1.032 164 G CA -0.073 44.919 45.100 -0.180 0.000 0.697 164 G HN 0.504 nan 8.290 nan 0.000 0.495 165 V N 1.698 121.485 119.914 -0.212 0.000 2.304 165 V HA 0.729 4.849 4.120 0.000 0.000 0.269 165 V C 0.091 176.103 176.094 -0.136 0.000 1.036 165 V CA -0.719 61.447 62.300 -0.224 0.000 0.840 165 V CB 0.706 32.475 31.823 -0.090 0.000 1.036 165 V HN 0.281 nan 8.190 nan 0.000 0.466 166 L N 8.775 129.902 121.223 -0.160 0.000 2.313 166 L HA 0.550 4.891 4.340 0.000 0.000 0.273 166 L C 0.214 177.007 176.870 -0.129 0.000 1.028 166 L CA -0.150 54.620 54.840 -0.116 0.000 0.871 166 L CB 0.701 42.694 42.059 -0.109 0.000 1.242 166 L HN 0.766 nan 8.230 nan 0.000 0.434 167 N N 1.400 119.981 118.700 -0.199 0.000 2.319 167 N HA 0.607 5.347 4.740 0.000 0.000 0.305 167 N C -1.087 173.954 175.510 -0.781 0.000 1.103 167 N CA -0.748 52.085 53.050 -0.362 0.000 0.815 167 N CB 2.417 40.715 38.487 -0.316 0.000 1.288 167 N HN 0.241 nan 8.380 nan 0.000 0.493 168 S N 0.870 116.090 115.700 -0.800 0.000 2.547 168 S HA 0.432 4.902 4.470 0.000 0.000 0.281 168 S C -1.419 172.861 174.600 -0.534 0.000 1.118 168 S CA -0.802 56.988 58.200 -0.683 0.000 0.947 168 S CB 0.848 63.957 63.200 -0.150 0.000 1.053 168 S HN 0.578 nan 8.310 nan 0.000 0.482 169 W N 2.957 124.317 121.300 0.100 0.000 2.438 169 W HA 0.334 4.994 4.660 0.000 0.000 0.324 169 W C 0.566 177.141 176.519 0.093 0.000 1.119 169 W CA -0.861 56.548 57.345 0.106 0.000 1.221 169 W CB 1.239 30.744 29.460 0.074 0.000 1.253 169 W HN 0.700 nan 8.180 nan 0.000 0.555 170 T N -0.549 114.182 114.554 0.294 0.000 2.856 170 T HA 0.047 4.397 4.350 0.000 0.000 0.292 170 T C 0.038 174.883 174.700 0.242 0.000 0.980 170 T CA -0.550 61.674 62.100 0.208 0.000 1.091 170 T CB 1.786 70.735 68.868 0.134 0.000 0.936 170 T HN 0.363 nan 8.240 nan 0.000 0.503 171 D N 2.470 122.985 120.400 0.191 0.000 2.363 171 D HA -0.010 4.630 4.640 0.000 0.000 0.240 171 D C 0.250 176.626 176.300 0.127 0.000 1.236 171 D CA -0.194 53.938 54.000 0.220 0.000 0.927 171 D CB 0.673 41.552 40.800 0.132 0.000 1.150 171 D HN 0.617 nan 8.370 nan 0.000 0.458 172 Q N 1.309 121.134 119.800 0.042 0.000 2.310 172 Q HA -0.090 4.250 4.340 0.000 0.000 0.315 172 Q C 0.219 176.112 176.000 -0.179 0.000 1.081 172 Q CA 0.778 56.388 55.803 -0.322 0.000 0.981 172 Q CB 0.502 29.080 28.738 -0.266 0.000 1.184 172 Q HN 0.463 nan 8.270 nan 0.000 0.389 173 D N 0.511 120.778 120.400 -0.222 0.000 2.360 173 D HA -0.024 4.616 4.640 0.000 0.000 0.242 173 D C 0.766 177.011 176.300 -0.091 0.000 1.184 173 D CA 0.331 54.257 54.000 -0.122 0.000 0.930 173 D CB 0.955 41.688 40.800 -0.112 0.000 1.161 173 D HN 0.594 nan 8.370 nan 0.000 0.447 174 S N 1.597 117.264 115.700 -0.055 0.000 2.425 174 S HA -0.116 4.354 4.470 0.000 0.000 0.225 174 S C 1.200 175.779 174.600 -0.036 0.000 1.024 174 S CA 0.548 58.727 58.200 -0.035 0.000 0.951 174 S CB -0.061 63.126 63.200 -0.023 0.000 0.796 174 S HN 0.631 nan 8.310 nan 0.000 0.498 175 K N -0.382 119.992 120.400 -0.043 0.000 2.676 175 K HA 0.464 4.784 4.320 0.000 0.000 0.205 175 K C -0.083 176.486 176.600 -0.051 0.000 1.084 175 K CA 0.069 56.333 56.287 -0.038 0.000 1.057 175 K CB 0.690 33.174 32.500 -0.026 0.000 0.791 175 K HN 0.143 nan 8.250 nan 0.000 0.484 176 D N -0.089 120.266 120.400 -0.075 0.000 2.215 176 D HA -0.002 4.638 4.640 0.000 0.000 0.436 176 D C -0.781 175.431 176.300 -0.146 0.000 1.007 176 D CA 0.186 54.133 54.000 -0.089 0.000 0.958 176 D CB 0.555 41.314 40.800 -0.068 0.000 1.469 176 D HN 0.021 nan 8.370 nan 0.000 0.496 177 S N 0.603 116.187 115.700 -0.195 0.000 3.356 177 S HA -0.135 4.335 4.470 0.000 0.000 0.376 177 S C -0.199 174.183 174.600 -0.364 0.000 0.924 177 S CA 1.193 59.199 58.200 -0.323 0.000 1.316 177 S CB -1.714 61.304 63.200 -0.302 0.000 0.922 177 S HN 0.538 nan 8.310 nan 0.000 0.553 178 T N -0.308 114.047 114.554 -0.332 0.000 3.133 178 T HA 0.509 4.859 4.350 0.000 0.000 0.368 178 T C 0.073 174.595 174.700 -0.296 0.000 1.190 178 T CA -0.774 61.171 62.100 -0.259 0.000 1.282 178 T CB 0.072 68.883 68.868 -0.095 0.000 1.042 178 T HN 0.308 nan 8.240 nan 0.000 0.536 179 Y N 1.752 121.887 120.300 -0.276 0.000 2.629 179 Y HA 0.288 4.838 4.550 0.000 0.000 0.354 179 Y C 1.224 176.679 175.900 -0.742 0.000 1.268 179 Y CA 0.215 58.074 58.100 -0.402 0.000 1.475 179 Y CB 0.267 38.505 38.460 -0.372 0.000 1.346 179 Y HN 0.684 nan 8.280 nan 0.000 0.685 180 S N 0.375 116.015 115.700 -0.099 0.000 2.587 180 S HA 0.543 5.013 4.470 0.000 0.000 0.269 180 S C -1.249 173.613 174.600 0.437 0.000 1.154 180 S CA -1.089 57.321 58.200 0.351 0.000 0.824 180 S CB 2.046 65.378 63.200 0.220 0.000 1.118 180 S HN 0.625 nan 8.310 nan 0.000 0.462 181 M N 1.915 121.785 119.600 0.451 0.000 2.572 181 M HA 0.681 5.161 4.480 0.000 0.000 0.299 181 M C -1.513 174.871 176.300 0.140 0.000 1.205 181 M CA -0.393 54.994 55.300 0.146 0.000 0.876 181 M CB 2.127 34.822 32.600 0.158 0.000 1.728 181 M HN 0.774 nan 8.290 nan 0.000 0.458 182 S N 1.920 117.627 115.700 0.011 0.000 2.317 182 S HA 0.299 4.769 4.470 0.000 0.000 0.144 182 S C -0.688 173.936 174.600 0.041 0.000 1.660 182 S CA -0.610 57.691 58.200 0.168 0.000 1.273 182 S CB 0.760 64.152 63.200 0.321 0.000 1.330 182 S HN 0.746 nan 8.310 nan 0.000 0.395 183 S N 1.801 117.558 115.700 0.095 0.000 2.603 183 S HA 0.660 5.130 4.470 0.000 0.000 0.268 183 S C -0.145 174.606 174.600 0.252 0.000 1.317 183 S CA 0.159 58.463 58.200 0.175 0.000 1.012 183 S CB 0.696 64.138 63.200 0.402 0.000 0.926 183 S HN 0.713 nan 8.310 nan 0.000 0.539 184 T N 4.303 118.848 114.554 -0.014 0.000 2.937 184 T HA 0.333 4.683 4.350 0.000 0.000 0.297 184 T C -1.056 173.344 174.700 -0.499 0.000 0.991 184 T CA -0.518 61.483 62.100 -0.164 0.000 0.990 184 T CB 1.147 69.934 68.868 -0.135 0.000 0.991 184 T HN 0.572 nan 8.240 nan 0.000 0.440 185 L N 4.136 124.826 121.223 -0.888 0.000 2.360 185 L HA 0.486 4.826 4.340 0.000 0.000 0.276 185 L C 0.009 176.611 176.870 -0.446 0.000 1.121 185 L CA 0.523 54.844 54.840 -0.865 0.000 0.845 185 L CB 0.286 41.642 42.059 -1.171 0.000 1.143 185 L HN 0.628 nan 8.230 nan 0.000 0.452 186 T N 6.976 121.332 114.554 -0.331 0.000 2.795 186 T HA 0.707 5.058 4.350 0.000 0.000 0.282 186 T C -0.296 174.294 174.700 -0.183 0.000 0.980 186 T CA -0.364 61.601 62.100 -0.225 0.000 1.012 186 T CB 0.709 69.474 68.868 -0.171 0.000 0.936 186 T HN 0.507 nan 8.240 nan 0.000 0.457 187 L N 1.838 122.973 121.223 -0.147 0.000 2.518 187 L HA 0.442 4.783 4.340 0.000 0.000 0.257 187 L C 1.068 177.921 176.870 -0.029 0.000 0.980 187 L CA -1.283 53.511 54.840 -0.077 0.000 0.837 187 L CB 2.450 44.464 42.059 -0.075 0.000 1.410 187 L HN 0.726 nan 8.230 nan 0.000 0.410 188 T N -1.586 112.977 114.554 0.014 0.000 3.783 188 T HA -0.028 4.322 4.350 0.000 0.000 0.438 188 T C 0.783 175.532 174.700 0.082 0.000 1.119 188 T CA 0.530 62.652 62.100 0.036 0.000 1.099 188 T CB 0.710 69.601 68.868 0.039 0.000 1.429 188 T HN 0.675 nan 8.240 nan 0.000 0.503 189 K N 0.430 120.879 120.400 0.081 0.000 2.167 189 K HA 0.136 4.456 4.320 0.000 0.000 0.214 189 K C 1.968 178.628 176.600 0.100 0.000 1.024 189 K CA 1.064 57.413 56.287 0.103 0.000 0.951 189 K CB -0.865 31.671 32.500 0.059 0.000 0.907 189 K HN 0.542 nan 8.250 nan 0.000 0.459 190 D N 0.642 121.074 120.400 0.053 0.000 2.182 190 D HA -0.174 4.467 4.640 0.000 0.000 0.201 190 D C 1.614 177.934 176.300 0.033 0.000 0.986 190 D CA 1.559 55.572 54.000 0.023 0.000 0.847 190 D CB 0.051 40.854 40.800 0.006 0.000 0.942 190 D HN 0.568 nan 8.370 nan 0.000 0.467 191 E N -0.720 119.530 120.200 0.083 0.000 2.106 191 E HA -0.235 4.116 4.350 0.000 0.000 0.192 191 E C 1.826 178.573 176.600 0.245 0.000 0.984 191 E CA 0.656 57.129 56.400 0.122 0.000 0.806 191 E CB -0.117 29.660 29.700 0.129 0.000 0.750 191 E HN 0.486 nan 8.360 nan 0.000 0.458 192 Y N 1.112 121.493 120.300 0.135 0.000 2.365 192 Y HA 0.075 4.625 4.550 0.000 0.000 0.293 192 Y C 1.801 177.815 175.900 0.190 0.000 1.119 192 Y CA 0.978 59.206 58.100 0.213 0.000 1.203 192 Y CB 0.069 38.587 38.460 0.097 0.000 1.026 192 Y HN -0.035 nan 8.280 nan 0.000 0.549 193 E N 0.637 120.818 120.200 -0.031 0.000 2.160 193 E HA -0.176 4.174 4.350 0.000 0.000 0.195 193 E C 1.046 177.558 176.600 -0.146 0.000 0.991 193 E CA 0.654 56.928 56.400 -0.210 0.000 0.810 193 E CB -0.240 29.389 29.700 -0.118 0.000 0.742 193 E HN 0.184 nan 8.360 nan 0.000 0.466 194 R N 1.577 122.015 120.500 -0.103 0.000 4.902 194 R HA 0.024 4.364 4.340 0.000 0.000 0.201 194 R C -0.496 175.507 176.300 -0.495 0.000 2.020 194 R CA 0.332 56.287 56.100 -0.242 0.000 1.674 194 R CB -1.051 29.100 30.300 -0.248 0.000 1.349 194 R HN 0.221 nan 8.270 nan 0.000 0.813 195 H N -1.876 117.170 119.070 -0.039 0.000 2.886 195 H HA 0.142 4.698 4.556 0.000 0.000 0.259 195 H C -0.147 175.095 175.328 -0.143 0.000 1.492 195 H CA -0.503 55.500 56.048 -0.075 0.000 1.163 195 H CB 0.815 30.566 29.762 -0.018 0.000 1.872 195 H HN 0.195 nan 8.280 nan 0.000 0.631 196 N N -1.200 117.423 118.700 -0.129 0.000 2.626 196 N HA -0.003 4.738 4.740 0.000 0.000 0.339 196 N C -0.744 174.455 175.510 -0.518 0.000 0.610 196 N CA 0.215 53.111 53.050 -0.256 0.000 1.434 196 N CB 0.350 38.747 38.487 -0.150 0.000 1.551 196 N HN 0.242 nan 8.380 nan 0.000 1.653 197 S N 0.849 116.257 115.700 -0.487 0.000 2.531 197 S HA 0.279 4.749 4.470 0.000 0.000 0.279 197 S C -1.445 172.665 174.600 -0.818 0.000 1.305 197 S CA 0.313 58.230 58.200 -0.471 0.000 1.058 197 S CB 0.222 63.282 63.200 -0.234 0.000 0.899 197 S HN 0.276 nan 8.310 nan 0.000 0.493 198 Y N 1.075 121.320 120.300 -0.093 0.000 2.361 198 Y HA 0.424 4.974 4.550 0.000 0.000 0.328 198 Y C 0.675 176.624 175.900 0.082 0.000 1.044 198 Y CA -0.987 57.130 58.100 0.027 0.000 1.085 198 Y CB 1.502 40.003 38.460 0.069 0.000 1.194 198 Y HN 0.768 nan 8.280 nan 0.000 0.438 199 T N -2.095 112.581 114.554 0.203 0.000 2.724 199 T HA 0.631 4.981 4.350 0.000 0.000 0.274 199 T C -0.887 173.782 174.700 -0.053 0.000 0.984 199 T CA -0.930 61.210 62.100 0.067 0.000 1.024 199 T CB 1.934 70.813 68.868 0.018 0.000 1.320 199 T HN 0.661 nan 8.240 nan 0.000 0.555 200 c N 1.720 120.188 118.600 -0.219 0.000 3.319 200 c HA 0.352 4.922 4.570 0.000 0.000 0.258 200 c C -0.568 173.334 174.090 -0.315 0.000 1.068 200 c CA -0.440 55.592 56.329 -0.496 0.000 1.193 200 c CB -1.258 40.845 42.510 -0.679 0.000 1.770 200 c HN 0.910 nan 8.230 nan 0.000 0.604 201 E N 2.799 122.883 120.200 -0.193 0.000 1.985 201 E HA 0.328 4.678 4.350 0.000 0.000 0.268 201 E C 0.558 177.085 176.600 -0.121 0.000 1.219 201 E CA 0.046 56.374 56.400 -0.120 0.000 0.942 201 E CB 0.744 30.412 29.700 -0.053 0.000 1.045 201 E HN 0.766 nan 8.360 nan 0.000 0.413 202 A N 3.936 126.668 122.820 -0.148 0.000 2.438 202 A HA 0.175 4.495 4.320 0.000 0.000 0.280 202 A C 0.222 177.749 177.584 -0.095 0.000 1.160 202 A CA -0.114 51.836 52.037 -0.145 0.000 0.821 202 A CB 0.259 19.147 19.000 -0.186 0.000 1.101 202 A HN 0.408 nan 8.150 nan 0.000 0.515 203 T N 2.090 116.609 114.554 -0.058 0.000 2.945 203 T HA 0.670 5.020 4.350 0.000 0.000 0.286 203 T C -0.036 174.704 174.700 0.068 0.000 1.025 203 T CA -0.176 61.925 62.100 0.002 0.000 1.039 203 T CB 1.111 69.993 68.868 0.023 0.000 1.068 203 T HN 0.872 nan 8.240 nan 0.000 0.497 204 H N -0.314 118.726 119.070 -0.049 0.000 3.720 204 H HA 0.293 4.849 4.556 0.000 0.000 0.324 204 H C 0.597 175.915 175.328 -0.017 0.000 1.542 204 H CA -0.514 55.511 56.048 -0.039 0.000 1.173 204 H CB 0.934 30.656 29.762 -0.066 0.000 1.691 204 H HN 0.508 nan 8.280 nan 0.000 0.825 205 K N 0.060 120.134 120.400 -0.544 0.000 2.306 205 K HA 0.010 4.330 4.320 0.000 0.000 0.200 205 K C 1.537 178.029 176.600 -0.180 0.000 1.083 205 K CA 1.110 57.157 56.287 -0.400 0.000 0.959 205 K CB -0.047 32.122 32.500 -0.553 0.000 0.994 205 K HN 0.545 nan 8.250 nan 0.000 0.492 206 T N -0.746 113.757 114.554 -0.086 0.000 2.883 206 T HA -0.103 4.247 4.350 0.000 0.000 0.266 206 T C 0.487 175.199 174.700 0.020 0.000 1.103 206 T CA 1.026 63.147 62.100 0.035 0.000 1.125 206 T CB -0.295 68.647 68.868 0.124 0.000 0.819 206 T HN 0.101 nan 8.240 nan 0.000 0.536 207 S N -1.336 114.371 115.700 0.012 0.000 2.558 207 S HA 0.384 4.854 4.470 0.000 0.000 0.277 207 S C 0.544 175.145 174.600 0.002 0.000 1.143 207 S CA -0.649 57.555 58.200 0.007 0.000 0.865 207 S CB 1.851 65.060 63.200 0.014 0.000 1.102 207 S HN 0.191 nan 8.310 nan 0.000 0.454 208 T N 1.058 115.609 114.554 -0.004 0.000 3.035 208 T HA 0.041 4.392 4.350 0.000 0.000 0.268 208 T C 0.818 175.519 174.700 0.001 0.000 1.109 208 T CA 0.928 63.027 62.100 -0.002 0.000 1.119 208 T CB 0.064 68.930 68.868 -0.005 0.000 0.900 208 T HN 0.391 nan 8.240 nan 0.000 0.503 209 S N 2.276 117.976 115.700 0.001 0.000 2.457 209 S HA 0.401 4.872 4.470 0.000 0.000 0.216 209 S C -2.434 172.163 174.600 -0.005 0.000 1.392 209 S CA -1.659 56.539 58.200 -0.003 0.000 1.102 209 S CB 0.007 63.205 63.200 -0.004 0.000 1.114 209 S HN 0.109 nan 8.310 nan 0.000 0.484 210 P HA 0.094 nan 4.420 nan 0.000 0.270 210 P C -0.275 177.008 177.300 -0.029 0.000 1.221 210 P CA -0.359 62.733 63.100 -0.015 0.000 0.788 210 P CB 0.399 32.089 31.700 -0.017 0.000 0.904 211 I N 1.564 122.106 120.570 -0.046 0.000 2.566 211 I HA 0.425 4.595 4.170 0.000 0.000 0.303 211 I C -0.773 175.294 176.117 -0.083 0.000 0.983 211 I CA -0.647 60.619 61.300 -0.058 0.000 1.235 211 I CB 1.302 39.265 38.000 -0.062 0.000 1.386 211 I HN 0.163 nan 8.210 nan 0.000 0.494 212 V N 3.596 123.462 119.914 -0.080 0.000 2.962 212 V HA 0.696 4.817 4.120 0.000 0.000 0.313 212 V C -0.749 175.280 176.094 -0.108 0.000 1.099 212 V CA -0.861 61.380 62.300 -0.099 0.000 0.971 212 V CB 1.866 33.645 31.823 -0.074 0.000 1.028 212 V HN 0.671 nan 8.190 nan 0.000 0.430 213 K N 2.688 123.001 120.400 -0.144 0.000 2.473 213 K HA 0.548 4.868 4.320 0.000 0.000 0.246 213 K C -0.395 176.164 176.600 -0.068 0.000 1.011 213 K CA 0.034 56.236 56.287 -0.142 0.000 0.984 213 K CB 1.367 33.722 32.500 -0.241 0.000 1.250 213 K HN 0.938 nan 8.250 nan 0.000 0.454 214 S N 2.301 117.994 115.700 -0.012 0.000 2.610 214 S HA 0.602 5.072 4.470 0.000 0.000 0.273 214 S C -0.505 174.195 174.600 0.166 0.000 1.274 214 S CA -0.560 57.673 58.200 0.054 0.000 1.023 214 S CB 0.795 64.007 63.200 0.019 0.000 0.962 214 S HN 0.461 nan 8.310 nan 0.000 0.523 215 F N 1.576 121.550 119.950 0.040 0.000 2.622 215 F HA 0.501 5.028 4.527 0.000 0.000 0.318 215 F C -1.876 173.991 175.800 0.111 0.000 1.135 215 F CA -1.138 56.914 58.000 0.087 0.000 1.015 215 F CB 0.744 39.818 39.000 0.123 0.000 1.275 215 F HN 0.542 nan 8.300 nan 0.000 0.457 216 N N 4.985 123.604 118.700 -0.134 0.000 2.392 216 N HA 0.360 5.100 4.740 0.000 0.000 0.283 216 N C 0.803 176.157 175.510 -0.259 0.000 1.003 216 N CA -0.872 52.009 53.050 -0.283 0.000 0.892 216 N CB 1.709 40.133 38.487 -0.104 0.000 1.193 216 N HN 0.561 nan 8.380 nan 0.000 0.487 217 R N 2.452 122.784 120.500 -0.280 0.000 2.265 217 R HA -0.310 4.030 4.340 0.000 0.000 0.256 217 R C 0.308 176.635 176.300 0.045 0.000 1.120 217 R CA 2.520 58.583 56.100 -0.063 0.000 0.956 217 R CB -0.685 29.573 30.300 -0.070 0.000 0.925 217 R HN 0.766 nan 8.270 nan 0.000 0.448 218 N N -0.220 118.483 118.700 0.006 0.000 2.349 218 N HA 0.018 4.758 4.740 0.000 0.000 0.216 218 N C 0.064 175.616 175.510 0.069 0.000 1.025 218 N CA -0.100 52.971 53.050 0.034 0.000 1.074 218 N CB -0.428 38.060 38.487 0.002 0.000 1.323 218 N HN 0.040 nan 8.380 nan 0.000 0.560 219 E N 0.000 120.226 120.200 0.043 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.434 56.400 0.056 0.000 0.976 219 E CB 0.000 29.761 29.700 0.101 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440