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 3cvh_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VLLQQSGPEL VKPGASVKIP cKASGYTFTD YNMDWVKQSH GKSLEWIGDI DATA SEQUENCE NPNNGGTIYN QKFKGKATLT VDKSSSAAYM EVRSLTSEDT AVYYcARKPY DATA SEQUENCE YGNFAWFAYW GQGTLVTVSA AKTTPPSVYP LAPXXXXXXX XXVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.059 176.094 -0.059 0.000 1.182 1 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 1 V CB 0.000 31.549 31.823 -0.457 0.000 1.184 2 L N 3.528 124.736 121.223 -0.025 0.000 2.334 2 L HA 0.794 5.134 4.340 -0.000 0.000 0.272 2 L C -0.615 176.263 176.870 0.014 0.000 1.020 2 L CA -0.400 54.447 54.840 0.012 0.000 0.812 2 L CB 1.827 43.888 42.059 0.003 0.000 1.264 2 L HN 0.517 nan 8.230 nan 0.000 0.439 3 L N 4.354 125.599 121.223 0.037 0.000 2.377 3 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 3 L C -0.642 176.236 176.870 0.013 0.000 0.991 3 L CA -0.423 54.428 54.840 0.018 0.000 0.851 3 L CB 1.482 43.551 42.059 0.016 0.000 1.218 3 L HN 0.570 nan 8.230 nan 0.000 0.420 4 Q N 3.246 123.039 119.800 -0.011 0.000 2.296 4 Q HA 0.351 4.691 4.340 -0.000 0.000 0.257 4 Q C -0.610 175.391 176.000 0.001 0.000 0.942 4 Q CA -0.142 55.660 55.803 -0.003 0.000 0.939 4 Q CB 2.456 31.183 28.738 -0.017 0.000 1.198 4 Q HN 0.631 nan 8.270 nan 0.000 0.429 5 Q N 0.427 120.241 119.800 0.024 0.000 3.138 5 Q HA 0.474 4.814 4.340 -0.000 0.000 0.205 5 Q C -0.318 175.712 176.000 0.049 0.000 1.131 5 Q CA -0.569 55.261 55.803 0.045 0.000 0.558 5 Q CB 1.122 29.897 28.738 0.061 0.000 4.484 5 Q HN 0.678 nan 8.270 nan 0.000 0.324 6 S N -1.221 114.514 115.700 0.058 0.000 2.709 6 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 6 S C -0.046 174.575 174.600 0.035 0.000 1.127 6 S CA -0.602 57.627 58.200 0.048 0.000 0.905 6 S CB 1.254 64.491 63.200 0.061 0.000 1.151 6 S HN 0.650 nan 8.310 nan 0.000 0.510 7 G N 0.057 108.873 108.800 0.026 0.000 2.588 7 G HA2 0.565 4.525 3.960 -0.000 0.000 0.278 7 G HA3 0.565 4.525 3.960 -0.000 0.000 0.278 7 G C -2.903 172.008 174.900 0.017 0.000 1.307 7 G CA -1.675 43.434 45.100 0.015 0.000 1.016 7 G HN 0.576 nan 8.290 nan 0.000 0.503 8 P HA 0.175 nan 4.420 nan 0.000 0.268 8 P C -0.446 176.866 177.300 0.021 0.000 1.204 8 P CA 0.255 63.360 63.100 0.009 0.000 0.768 8 P CB 0.822 32.513 31.700 -0.014 0.000 0.842 9 E N 2.322 122.547 120.200 0.041 0.000 2.195 9 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 9 E C -0.597 176.047 176.600 0.074 0.000 0.923 9 E CA -0.674 55.757 56.400 0.051 0.000 0.790 9 E CB 1.577 31.306 29.700 0.048 0.000 1.155 9 E HN 0.354 nan 8.360 nan 0.000 0.402 10 L N 2.163 123.439 121.223 0.089 0.000 2.313 10 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 10 L C -0.438 176.513 176.870 0.135 0.000 1.013 10 L CA -0.986 53.947 54.840 0.154 0.000 0.816 10 L CB 1.511 43.696 42.059 0.211 0.000 1.236 10 L HN 0.101 nan 8.230 nan 0.000 0.419 11 V N 1.540 121.535 119.914 0.134 0.000 2.823 11 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 11 V C -0.466 175.666 176.094 0.063 0.000 1.072 11 V CA -1.233 61.115 62.300 0.080 0.000 0.937 11 V CB 1.962 33.818 31.823 0.055 0.000 1.013 11 V HN 0.599 nan 8.190 nan 0.000 0.430 12 K N 3.327 123.746 120.400 0.032 0.000 2.298 12 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 12 K C -2.776 173.824 176.600 0.001 0.000 1.032 12 K CA -1.568 54.723 56.287 0.006 0.000 0.958 12 K CB -0.098 32.400 32.500 -0.003 0.000 0.978 12 K HN 0.364 nan 8.250 nan 0.000 0.472 13 P HA 0.037 nan 4.420 nan 0.000 0.261 13 P C 0.533 177.826 177.300 -0.013 0.000 1.203 13 P CA 0.680 63.774 63.100 -0.009 0.000 0.767 13 P CB 0.585 32.274 31.700 -0.018 0.000 0.785 14 G N 2.015 110.808 108.800 -0.011 0.000 2.201 14 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 14 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 14 G C 0.530 175.419 174.900 -0.018 0.000 0.994 14 G CA 0.092 45.182 45.100 -0.016 0.000 0.644 14 G HN 0.762 nan 8.290 nan 0.000 0.508 15 A N -0.045 122.766 122.820 -0.016 0.000 3.176 15 A HA 0.948 5.268 4.320 -0.000 0.000 0.182 15 A C 0.893 178.461 177.584 -0.028 0.000 2.036 15 A CA 1.010 53.035 52.037 -0.019 0.000 0.938 15 A CB 0.298 19.291 19.000 -0.012 0.000 1.909 15 A HN 2.071 nan 8.150 nan 0.000 0.760 16 S N -1.426 114.255 115.700 -0.032 0.000 2.582 16 S HA 0.500 4.970 4.470 -0.000 0.000 0.287 16 S C -0.844 173.725 174.600 -0.052 0.000 1.146 16 S CA -0.187 57.983 58.200 -0.049 0.000 0.941 16 S CB 0.447 63.612 63.200 -0.058 0.000 1.115 16 S HN 1.758 nan 8.310 nan 0.000 0.458 17 V N -0.071 119.803 119.914 -0.067 0.000 2.716 17 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 17 V C -0.112 175.924 176.094 -0.096 0.000 1.053 17 V CA -0.793 61.468 62.300 -0.066 0.000 0.984 17 V CB 1.479 33.268 31.823 -0.055 0.000 1.021 17 V HN 1.045 nan 8.190 nan 0.000 0.467 18 K N 3.572 123.933 120.400 -0.066 0.000 2.507 18 K HA 0.535 4.854 4.320 -0.000 0.000 0.253 18 K C -1.174 175.429 176.600 0.005 0.000 0.969 18 K CA -0.697 55.553 56.287 -0.061 0.000 0.908 18 K CB 1.078 33.546 32.500 -0.053 0.000 1.127 18 K HN 0.700 nan 8.250 nan 0.000 0.437 19 I N 6.555 127.110 120.570 -0.024 0.000 2.352 19 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 19 I C -2.007 174.253 176.117 0.238 0.000 1.036 19 I CA -2.777 58.576 61.300 0.090 0.000 1.336 19 I CB 0.463 38.523 38.000 0.101 0.000 1.407 19 I HN 0.475 nan 8.210 nan 0.000 0.497 20 P HA 0.217 nan 4.420 nan 0.000 0.281 20 P C -0.849 176.543 177.300 0.154 0.000 1.249 20 P CA -0.435 62.788 63.100 0.205 0.000 0.810 20 P CB 1.797 33.610 31.700 0.189 0.000 1.008 21 c N 3.466 122.069 118.600 0.004 0.000 2.505 21 c HA 0.546 5.115 4.570 -0.000 0.000 0.342 21 c C -0.529 173.485 174.090 -0.127 0.000 1.121 21 c CA -0.503 55.801 56.329 -0.041 0.000 1.306 21 c CB -0.086 42.345 42.510 -0.131 0.000 1.897 21 c HN 0.707 nan 8.230 nan 0.000 0.446 22 K N 4.518 124.853 120.400 -0.109 0.000 2.244 22 K HA 0.833 5.152 4.320 -0.000 0.000 0.260 22 K C -0.547 175.988 176.600 -0.109 0.000 0.951 22 K CA -0.156 56.045 56.287 -0.145 0.000 0.826 22 K CB 1.572 33.990 32.500 -0.135 0.000 1.108 22 K HN 0.858 nan 8.250 nan 0.000 0.433 23 A N 2.490 125.219 122.820 -0.152 0.000 2.330 23 A HA 0.654 4.974 4.320 -0.000 0.000 0.327 23 A C -1.007 176.411 177.584 -0.277 0.000 1.155 23 A CA -0.621 51.343 52.037 -0.120 0.000 0.803 23 A CB 1.101 20.166 19.000 0.109 0.000 1.208 23 A HN 0.813 nan 8.150 nan 0.000 0.477 24 S N 0.431 115.985 115.700 -0.245 0.000 2.588 24 S HA 0.842 5.311 4.470 -0.000 0.000 0.275 24 S C 0.429 174.889 174.600 -0.234 0.000 1.130 24 S CA 0.075 58.120 58.200 -0.259 0.000 0.855 24 S CB 1.516 64.623 63.200 -0.155 0.000 1.116 24 S HN 2.557 nan 8.310 nan 0.000 0.472 25 G N 0.136 108.817 108.800 -0.197 0.000 2.307 25 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.210 25 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.210 25 G C -0.311 174.589 174.900 -0.000 0.000 1.005 25 G CA 0.277 45.327 45.100 -0.082 0.000 0.634 25 G HN 1.804 nan 8.290 nan 0.000 0.496 26 Y N -0.292 119.996 120.300 -0.020 0.000 2.638 26 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 26 Y C 0.110 176.092 175.900 0.137 0.000 1.084 26 Y CA -0.820 57.306 58.100 0.043 0.000 1.068 26 Y CB 0.555 39.001 38.460 -0.024 0.000 1.294 26 Y HN 0.046 nan 8.280 nan 0.000 0.480 27 T N 3.290 118.094 114.554 0.416 0.000 2.840 27 T HA 0.032 4.382 4.350 -0.000 0.000 0.276 27 T C 0.531 175.513 174.700 0.471 0.000 0.912 27 T CA 0.026 62.307 62.100 0.302 0.000 1.116 27 T CB -0.637 68.342 68.868 0.186 0.000 0.895 27 T HN 0.658 nan 8.240 nan 0.000 0.570 28 F N 3.449 123.493 119.950 0.156 0.000 2.192 28 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 28 F C 2.661 178.598 175.800 0.229 0.000 1.079 28 F CA 1.975 60.104 58.000 0.215 0.000 1.303 28 F CB -0.400 38.585 39.000 -0.025 0.000 1.024 28 F HN 0.603 nan 8.300 nan 0.000 0.494 29 T N -3.100 111.576 114.554 0.203 0.000 2.962 29 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 29 T C 1.439 176.102 174.700 -0.062 0.000 1.088 29 T CA 1.505 63.641 62.100 0.060 0.000 1.127 29 T CB -0.435 68.471 68.868 0.062 0.000 0.883 29 T HN 0.203 nan 8.240 nan 0.000 0.493 30 D N -0.245 120.101 120.400 -0.089 0.000 2.348 30 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 30 D C -0.411 175.594 176.300 -0.490 0.000 0.998 30 D CA 0.451 54.241 54.000 -0.350 0.000 0.873 30 D CB 0.072 40.594 40.800 -0.462 0.000 0.925 30 D HN 0.506 nan 8.370 nan 0.000 0.524 31 Y N 0.093 120.365 120.300 -0.047 0.000 2.536 31 Y HA 0.337 4.887 4.550 -0.001 0.000 0.347 31 Y C 0.636 176.472 175.900 -0.106 0.000 1.000 31 Y CA -1.195 56.870 58.100 -0.059 0.000 1.051 31 Y CB 1.139 39.445 38.460 -0.256 0.000 1.259 31 Y HN -0.358 nan 8.280 nan 0.000 0.468 32 N N 0.855 119.617 118.700 0.102 0.000 2.418 32 N HA 0.487 5.227 4.740 -0.000 0.000 0.283 32 N C -1.218 174.243 175.510 -0.082 0.000 1.267 32 N CA -0.468 52.571 53.050 -0.019 0.000 0.975 32 N CB 0.435 38.899 38.487 -0.038 0.000 1.167 32 N HN 0.568 nan 8.380 nan 0.000 0.581 33 M N 0.334 119.900 119.600 -0.057 0.000 2.263 33 M HA 0.363 4.843 4.480 -0.000 0.000 0.295 33 M C -1.683 174.595 176.300 -0.037 0.000 1.028 33 M CA -0.361 54.891 55.300 -0.080 0.000 0.921 33 M CB 1.353 33.932 32.600 -0.036 0.000 1.601 33 M HN 0.408 nan 8.290 nan 0.000 0.440 34 D N 2.497 122.820 120.400 -0.127 0.000 2.384 34 D HA 0.694 5.333 4.640 -0.000 0.000 0.250 34 D C -1.695 174.388 176.300 -0.362 0.000 1.029 34 D CA 0.437 54.425 54.000 -0.021 0.000 0.990 34 D CB 1.130 42.119 40.800 0.315 0.000 1.175 34 D HN 0.527 nan 8.370 nan 0.000 0.532 35 W N 0.234 121.387 121.300 -0.244 0.000 2.998 35 W HA 0.587 5.247 4.660 -0.000 0.000 0.335 35 W C -1.430 174.931 176.519 -0.263 0.000 1.110 35 W CA -0.721 56.483 57.345 -0.235 0.000 1.230 35 W CB 1.563 30.893 29.460 -0.218 0.000 1.405 35 W HN -0.003 nan 8.180 nan 0.000 0.493 36 V N 3.752 123.727 119.914 0.101 0.000 2.525 36 V HA 0.328 4.447 4.120 -0.000 0.000 0.299 36 V C -0.097 176.116 176.094 0.199 0.000 1.034 36 V CA -1.492 60.875 62.300 0.112 0.000 0.863 36 V CB 1.567 33.448 31.823 0.097 0.000 0.999 36 V HN 0.380 nan 8.190 nan 0.000 0.423 37 K N 4.086 124.519 120.400 0.055 0.000 2.249 37 K HA 0.423 4.743 4.320 -0.000 0.000 0.280 37 K C -0.606 175.969 176.600 -0.042 0.000 1.033 37 K CA -0.265 55.935 56.287 -0.145 0.000 0.946 37 K CB 1.220 33.654 32.500 -0.111 0.000 1.005 37 K HN 0.813 nan 8.250 nan 0.000 0.469 38 Q N 2.711 122.419 119.800 -0.153 0.000 2.303 38 Q HA 0.232 4.571 4.340 -0.000 0.000 0.267 38 Q C -1.378 174.516 176.000 -0.176 0.000 1.011 38 Q CA -0.502 55.272 55.803 -0.048 0.000 0.740 38 Q CB 1.322 30.136 28.738 0.127 0.000 1.250 38 Q HN 0.770 nan 8.270 nan 0.000 0.458 39 S N 1.865 117.487 115.700 -0.130 0.000 2.751 39 S HA 0.466 4.936 4.470 -0.000 0.000 0.310 39 S C 0.526 175.035 174.600 -0.152 0.000 1.128 39 S CA -0.750 57.332 58.200 -0.198 0.000 0.931 39 S CB 0.877 64.023 63.200 -0.090 0.000 1.177 39 S HN 0.689 nan 8.310 nan 0.000 0.530 40 H N 0.917 120.005 119.070 0.029 0.000 2.256 40 H HA 0.090 4.646 4.556 -0.000 0.000 0.301 40 H C 1.974 177.324 175.328 0.038 0.000 1.062 40 H CA 1.839 57.908 56.048 0.034 0.000 1.283 40 H CB -0.913 28.871 29.762 0.037 0.000 1.379 40 H HN 0.814 nan 8.280 nan 0.000 0.493 41 G N 0.086 108.990 108.800 0.174 0.000 3.314 41 G HA2 0.028 3.988 3.960 -0.000 0.000 0.238 41 G HA3 0.028 3.988 3.960 -0.000 0.000 0.238 41 G C 1.077 176.027 174.900 0.084 0.000 1.184 41 G CA -0.099 45.068 45.100 0.111 0.000 0.806 41 G HN 0.176 nan 8.290 nan 0.000 0.536 42 K N -0.206 120.242 120.400 0.081 0.000 2.585 42 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 42 K C 0.949 177.602 176.600 0.088 0.000 1.294 42 K CA 0.403 56.739 56.287 0.083 0.000 1.025 42 K CB 0.838 33.392 32.500 0.089 0.000 1.076 42 K HN 0.205 nan 8.250 nan 0.000 0.613 43 S N 0.314 116.057 115.700 0.072 0.000 3.525 43 S HA -0.256 4.214 4.470 -0.000 0.000 0.629 43 S C -0.180 174.468 174.600 0.079 0.000 2.621 43 S CA 0.765 59.006 58.200 0.068 0.000 3.752 43 S CB -0.955 62.290 63.200 0.075 0.000 0.260 43 S HN 0.237 nan 8.310 nan 0.000 1.214 44 L N 1.654 122.938 121.223 0.103 0.000 2.326 44 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 44 L C 0.292 177.277 176.870 0.192 0.000 1.092 44 L CA 0.092 55.017 54.840 0.142 0.000 0.810 44 L CB 1.075 43.224 42.059 0.149 0.000 1.153 44 L HN 0.516 nan 8.230 nan 0.000 0.439 45 E N 1.511 121.843 120.200 0.221 0.000 2.308 45 E HA 0.146 4.496 4.350 -0.000 0.000 0.275 45 E C -1.758 175.015 176.600 0.289 0.000 0.890 45 E CA -0.785 55.792 56.400 0.294 0.000 0.754 45 E CB 2.250 32.176 29.700 0.377 0.000 1.207 45 E HN 0.420 nan 8.360 nan 0.000 0.426 46 W N 4.774 126.170 121.300 0.160 0.000 2.304 46 W HA 0.261 4.921 4.660 -0.000 0.000 0.313 46 W C -0.080 176.474 176.519 0.057 0.000 1.323 46 W CA 0.004 57.419 57.345 0.116 0.000 1.223 46 W CB 0.384 29.954 29.460 0.184 0.000 1.237 46 W HN 0.641 nan 8.180 nan 0.000 0.535 47 I N 4.442 124.645 120.570 -0.613 0.000 2.512 47 I HA 0.369 4.539 4.170 -0.000 0.000 0.247 47 I C 1.441 177.012 176.117 -0.910 0.000 1.094 47 I CA 0.863 61.718 61.300 -0.742 0.000 1.427 47 I CB -0.511 37.086 38.000 -0.673 0.000 1.149 47 I HN 0.550 nan 8.210 nan 0.000 0.438 48 G N -0.115 107.895 108.800 -1.317 0.000 2.340 48 G HA2 0.274 4.234 3.960 -0.000 0.000 0.299 48 G HA3 0.274 4.234 3.960 -0.000 0.000 0.299 48 G C -2.362 172.206 174.900 -0.553 0.000 1.291 48 G CA -0.393 44.011 45.100 -1.159 0.000 0.841 48 G HN 0.071 nan 8.290 nan 0.000 0.500 49 D N -0.894 119.367 120.400 -0.231 0.000 2.947 49 D HA 0.561 5.201 4.640 -0.000 0.000 0.224 49 D C -1.554 174.716 176.300 -0.051 0.000 1.230 49 D CA -0.435 53.590 54.000 0.043 0.000 0.871 49 D CB 2.553 43.518 40.800 0.276 0.000 1.671 49 D HN 0.561 nan 8.370 nan 0.000 0.507 50 I N 2.732 123.310 120.570 0.014 0.000 2.499 50 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 50 I C -0.827 175.300 176.117 0.017 0.000 1.048 50 I CA -0.779 60.523 61.300 0.004 0.000 1.062 50 I CB 1.657 39.692 38.000 0.057 0.000 1.238 50 I HN 0.316 nan 8.210 nan 0.000 0.426 51 N N 9.122 127.833 118.700 0.018 0.000 2.470 51 N HA 0.246 4.986 4.740 -0.000 0.000 0.268 51 N C -2.004 173.532 175.510 0.044 0.000 1.136 51 N CA -1.461 51.614 53.050 0.042 0.000 0.961 51 N CB 1.755 40.277 38.487 0.059 0.000 1.067 51 N HN 0.413 nan 8.380 nan 0.000 0.468 52 P HA 0.009 nan 4.420 nan 0.000 0.227 52 P C 0.383 177.743 177.300 0.100 0.000 1.161 52 P CA 0.768 63.905 63.100 0.063 0.000 0.788 52 P CB 0.634 32.286 31.700 -0.080 0.000 0.822 53 N N 1.149 119.885 118.700 0.060 0.000 2.197 53 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 53 N C 1.244 176.785 175.510 0.051 0.000 1.030 53 N CA 1.454 54.536 53.050 0.053 0.000 0.851 53 N CB -0.790 37.710 38.487 0.021 0.000 1.003 53 N HN 0.345 nan 8.380 nan 0.000 0.430 54 N N -1.243 117.485 118.700 0.046 0.000 2.205 54 N HA 0.218 4.957 4.740 -0.000 0.000 0.201 54 N C 0.935 176.473 175.510 0.046 0.000 1.128 54 N CA 0.549 53.624 53.050 0.042 0.000 0.867 54 N CB 0.557 39.065 38.487 0.034 0.000 0.996 54 N HN 0.170 nan 8.380 nan 0.000 0.503 55 G N -1.015 107.818 108.800 0.055 0.000 2.159 55 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.256 55 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.256 55 G C 0.455 175.377 174.900 0.037 0.000 0.977 55 G CA -0.093 45.041 45.100 0.058 0.000 0.652 55 G HN 0.745 nan 8.290 nan 0.000 0.531 56 G N -0.133 108.683 108.800 0.028 0.000 2.559 56 G HA2 0.587 4.547 3.960 -0.000 0.000 0.235 56 G HA3 0.587 4.547 3.960 -0.000 0.000 0.235 56 G C 0.328 175.206 174.900 -0.036 0.000 1.266 56 G CA 1.200 46.304 45.100 0.007 0.000 0.847 56 G HN 1.533 nan 8.290 nan 0.000 0.583 57 T N -1.356 113.150 114.554 -0.081 0.000 2.952 57 T HA 0.612 4.962 4.350 -0.000 0.000 0.305 57 T C -0.527 174.022 174.700 -0.252 0.000 1.064 57 T CA -0.669 61.290 62.100 -0.235 0.000 1.008 57 T CB 1.671 70.316 68.868 -0.372 0.000 1.078 57 T HN 0.419 nan 8.240 nan 0.000 0.459 58 I N 2.618 123.005 120.570 -0.305 0.000 2.447 58 I HA 0.440 4.609 4.170 -0.000 0.000 0.287 58 I C -1.231 174.694 176.117 -0.320 0.000 1.023 58 I CA -1.071 60.134 61.300 -0.158 0.000 1.083 58 I CB 1.516 39.555 38.000 0.064 0.000 1.245 58 I HN 0.652 nan 8.210 nan 0.000 0.434 59 Y N 3.810 124.108 120.300 -0.004 0.000 2.420 59 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 59 Y C 0.619 176.539 175.900 0.034 0.000 1.094 59 Y CA -0.859 57.187 58.100 -0.090 0.000 1.126 59 Y CB 0.868 39.308 38.460 -0.033 0.000 1.217 59 Y HN 0.481 nan 8.280 nan 0.000 0.462 60 N N 2.092 120.882 118.700 0.149 0.000 2.454 60 N HA -0.095 4.645 4.740 -0.000 0.000 0.260 60 N C 1.011 176.704 175.510 0.305 0.000 1.218 60 N CA 0.329 53.589 53.050 0.349 0.000 0.904 60 N CB 1.124 39.870 38.487 0.432 0.000 1.065 60 N HN 0.790 nan 8.380 nan 0.000 0.462 61 Q N 4.114 124.061 119.800 0.245 0.000 2.096 61 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 61 Q C 1.069 177.129 176.000 0.099 0.000 0.993 61 Q CA 2.016 57.912 55.803 0.156 0.000 0.862 61 Q CB -0.015 28.798 28.738 0.124 0.000 0.915 61 Q HN 0.662 nan 8.270 nan 0.000 0.416 62 K N -1.323 119.132 120.400 0.092 0.000 2.286 62 K HA -0.171 4.148 4.320 -0.000 0.000 0.203 62 K C 1.244 177.685 176.600 -0.266 0.000 1.045 62 K CA 1.272 57.508 56.287 -0.085 0.000 0.935 62 K CB -0.130 32.303 32.500 -0.112 0.000 0.737 62 K HN 0.248 nan 8.250 nan 0.000 0.460 63 F N 0.483 120.444 119.950 0.018 0.000 2.724 63 F HA 0.156 4.682 4.527 -0.001 0.000 0.306 63 F C 0.595 176.309 175.800 -0.144 0.000 1.100 63 F CA -0.430 57.549 58.000 -0.033 0.000 1.255 63 F CB 0.467 39.463 39.000 -0.007 0.000 1.072 63 F HN -0.277 nan 8.300 nan 0.000 0.589 64 K N 0.578 120.976 120.400 -0.004 0.000 2.436 64 K HA 0.313 4.633 4.320 -0.000 0.000 0.282 64 K C 1.098 177.593 176.600 -0.175 0.000 1.044 64 K CA 1.137 57.301 56.287 -0.206 0.000 1.028 64 K CB 0.007 32.458 32.500 -0.082 0.000 0.919 64 K HN 0.410 nan 8.250 nan 0.000 0.474 65 G N 3.914 112.565 108.800 -0.248 0.000 2.259 65 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.217 65 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.217 65 G C 0.676 175.497 174.900 -0.131 0.000 1.001 65 G CA 0.289 45.293 45.100 -0.160 0.000 0.627 65 G HN 0.603 nan 8.290 nan 0.000 0.501 66 K N 0.370 120.704 120.400 -0.110 0.000 2.329 66 K HA 0.717 5.036 4.320 -0.000 0.000 0.198 66 K C 0.953 177.526 176.600 -0.046 0.000 1.085 66 K CA 1.146 57.409 56.287 -0.040 0.000 0.961 66 K CB 0.658 33.175 32.500 0.029 0.000 0.971 66 K HN 0.859 nan 8.250 nan 0.000 0.502 67 A N 0.586 123.355 122.820 -0.086 0.000 2.365 67 A HA 0.688 5.008 4.320 -0.000 0.000 0.318 67 A C -0.918 176.532 177.584 -0.225 0.000 1.091 67 A CA -0.531 51.418 52.037 -0.147 0.000 0.763 67 A CB 1.226 20.153 19.000 -0.122 0.000 1.248 67 A HN 0.031 nan 8.150 nan 0.000 0.442 68 T N 2.961 117.419 114.554 -0.159 0.000 2.840 68 T HA 0.520 4.870 4.350 -0.000 0.000 0.287 68 T C -0.541 174.139 174.700 -0.033 0.000 0.991 68 T CA -0.183 61.881 62.100 -0.060 0.000 0.964 68 T CB 0.531 69.351 68.868 -0.080 0.000 0.954 68 T HN 0.474 nan 8.240 nan 0.000 0.438 69 L N 3.861 125.152 121.223 0.114 0.000 2.309 69 L HA 0.748 5.088 4.340 -0.000 0.000 0.282 69 L C 0.403 177.298 176.870 0.042 0.000 1.036 69 L CA -0.701 54.119 54.840 -0.034 0.000 0.806 69 L CB 1.493 43.491 42.059 -0.102 0.000 1.220 69 L HN 0.736 nan 8.230 nan 0.000 0.429 70 T N -0.172 114.431 114.554 0.082 0.000 2.843 70 T HA 0.649 4.998 4.350 -0.000 0.000 0.302 70 T C -0.968 173.894 174.700 0.270 0.000 1.232 70 T CA -0.768 61.418 62.100 0.143 0.000 1.009 70 T CB 2.417 71.342 68.868 0.095 0.000 1.254 70 T HN 0.297 nan 8.240 nan 0.000 0.504 71 V N 0.676 120.744 119.914 0.258 0.000 2.808 71 V HA 0.559 4.678 4.120 -0.000 0.000 0.308 71 V C -1.713 174.551 176.094 0.284 0.000 1.099 71 V CA -0.676 61.809 62.300 0.307 0.000 0.920 71 V CB 2.015 33.998 31.823 0.267 0.000 1.014 71 V HN 1.070 nan 8.190 nan 0.000 0.425 72 D N 5.370 125.959 120.400 0.316 0.000 2.473 72 D HA 0.267 4.907 4.640 -0.000 0.000 0.226 72 D C 0.848 177.227 176.300 0.132 0.000 1.089 72 D CA -0.170 53.962 54.000 0.219 0.000 0.883 72 D CB 1.523 42.486 40.800 0.271 0.000 1.029 72 D HN 0.654 nan 8.370 nan 0.000 0.517 73 K N 1.750 122.243 120.400 0.155 0.000 2.000 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 73 K C 1.759 178.369 176.600 0.016 0.000 1.053 73 K CA 2.061 58.445 56.287 0.161 0.000 0.946 73 K CB -0.026 32.566 32.500 0.152 0.000 0.723 73 K HN 0.424 nan 8.250 nan 0.000 0.446 74 S N -0.114 115.592 115.700 0.009 0.000 2.383 74 S HA -0.114 4.355 4.470 -0.000 0.000 0.229 74 S C 2.002 176.546 174.600 -0.092 0.000 1.030 74 S CA 1.834 60.016 58.200 -0.030 0.000 1.002 74 S CB -0.330 62.867 63.200 -0.006 0.000 0.829 74 S HN 0.272 nan 8.310 nan 0.000 0.467 75 S N 0.892 116.535 115.700 -0.096 0.000 2.522 75 S HA 0.216 4.685 4.470 -0.000 0.000 0.227 75 S C 0.598 175.014 174.600 -0.307 0.000 0.986 75 S CA 0.607 58.726 58.200 -0.135 0.000 0.929 75 S CB -0.479 62.695 63.200 -0.044 0.000 0.769 75 S HN 0.622 nan 8.310 nan 0.000 0.529 76 S N 0.525 115.912 115.700 -0.522 0.000 3.706 76 S HA -0.143 4.327 4.470 -0.000 0.000 0.363 76 S C -0.185 173.742 174.600 -1.122 0.000 0.999 76 S CA 0.409 57.861 58.200 -1.246 0.000 1.143 76 S CB -1.479 61.167 63.200 -0.923 0.000 0.902 76 S HN 0.833 nan 8.310 nan 0.000 0.476 77 A N -0.022 122.430 122.820 -0.613 0.000 2.486 77 A HA 0.910 5.230 4.320 -0.000 0.000 0.300 77 A C -0.287 177.223 177.584 -0.124 0.000 1.048 77 A CA 0.075 51.917 52.037 -0.324 0.000 0.696 77 A CB 1.736 20.511 19.000 -0.376 0.000 1.278 77 A HN 1.351 nan 8.150 nan 0.000 0.405 78 A N 1.042 123.825 122.820 -0.062 0.000 2.355 78 A HA 0.860 5.179 4.320 -0.000 0.000 0.324 78 A C -1.297 176.290 177.584 0.005 0.000 1.117 78 A CA -0.424 51.675 52.037 0.104 0.000 0.785 78 A CB 0.735 19.944 19.000 0.348 0.000 1.254 78 A HN 0.854 nan 8.150 nan 0.000 0.453 79 Y N 0.200 120.667 120.300 0.278 0.000 2.524 79 Y HA 0.702 5.251 4.550 -0.000 0.000 0.344 79 Y C 0.065 175.820 175.900 -0.241 0.000 1.012 79 Y CA -0.783 57.392 58.100 0.124 0.000 1.068 79 Y CB 2.273 40.751 38.460 0.030 0.000 1.249 79 Y HN 0.686 nan 8.280 nan 0.000 0.468 80 M N 2.509 121.815 119.600 -0.489 0.000 2.259 80 M HA 0.394 4.874 4.480 -0.000 0.000 0.304 80 M C -1.625 174.406 176.300 -0.448 0.000 1.019 80 M CA -0.437 54.356 55.300 -0.846 0.000 0.922 80 M CB 1.725 33.201 32.600 -1.874 0.000 1.600 80 M HN 0.866 nan 8.290 nan 0.000 0.433 81 E N 4.012 124.024 120.200 -0.314 0.000 2.145 81 E HA 0.505 4.855 4.350 -0.000 0.000 0.270 81 E C -1.741 174.723 176.600 -0.227 0.000 0.906 81 E CA -0.723 55.546 56.400 -0.219 0.000 0.761 81 E CB 1.675 31.288 29.700 -0.144 0.000 1.116 81 E HN 0.591 nan 8.360 nan 0.000 0.408 82 V N 5.345 125.125 119.914 -0.225 0.000 2.350 82 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 82 V C 0.216 176.240 176.094 -0.116 0.000 1.028 82 V CA -0.593 61.593 62.300 -0.190 0.000 0.860 82 V CB 1.106 32.774 31.823 -0.259 0.000 0.990 82 V HN 0.647 nan 8.190 nan 0.000 0.453 83 R N 3.204 123.650 120.500 -0.090 0.000 2.428 83 R HA 0.500 4.839 4.340 -0.000 0.000 0.294 83 R C 0.308 176.580 176.300 -0.046 0.000 1.000 83 R CA 0.278 56.337 56.100 -0.068 0.000 0.960 83 R CB 1.081 31.337 30.300 -0.074 0.000 1.076 83 R HN 0.929 nan 8.270 nan 0.000 0.475 84 S N 3.148 118.825 115.700 -0.038 0.000 3.349 84 S HA -0.149 4.320 4.470 -0.000 0.000 0.437 84 S C -0.724 173.868 174.600 -0.014 0.000 0.771 84 S CA -0.062 58.122 58.200 -0.026 0.000 1.354 84 S CB -0.753 62.430 63.200 -0.029 0.000 1.126 84 S HN 0.432 nan 8.310 nan 0.000 0.687 85 L N 4.844 126.063 121.223 -0.006 0.000 2.379 85 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 85 L C 1.087 177.966 176.870 0.015 0.000 1.084 85 L CA 0.289 55.136 54.840 0.012 0.000 0.802 85 L CB 1.663 43.733 42.059 0.019 0.000 1.175 85 L HN 0.788 nan 8.230 nan 0.000 0.448 86 T N -3.287 111.285 114.554 0.031 0.000 2.742 86 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 86 T C 0.696 175.423 174.700 0.045 0.000 1.025 86 T CA -0.499 61.617 62.100 0.026 0.000 1.020 86 T CB 1.096 69.975 68.868 0.018 0.000 1.317 86 T HN 0.298 nan 8.240 nan 0.000 0.538 87 S N 0.326 116.048 115.700 0.037 0.000 2.507 87 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 87 S C 1.669 176.309 174.600 0.067 0.000 0.988 87 S CA 0.505 58.735 58.200 0.049 0.000 0.944 87 S CB -0.367 62.852 63.200 0.031 0.000 0.762 87 S HN 0.619 nan 8.310 nan 0.000 0.526 88 E N 1.616 121.853 120.200 0.061 0.000 2.152 88 E HA -0.081 4.268 4.350 -0.000 0.000 0.192 88 E C 0.712 177.375 176.600 0.105 0.000 0.983 88 E CA 0.814 57.255 56.400 0.068 0.000 0.818 88 E CB -0.201 29.525 29.700 0.043 0.000 0.758 88 E HN 0.506 nan 8.360 nan 0.000 0.467 89 D N 0.959 121.439 120.400 0.133 0.000 2.340 89 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 89 D C 0.374 176.820 176.300 0.243 0.000 1.039 89 D CA 0.306 54.444 54.000 0.230 0.000 0.866 89 D CB -0.129 40.803 40.800 0.220 0.000 0.913 89 D HN 0.096 nan 8.370 nan 0.000 0.523 90 T N -0.344 114.301 114.554 0.152 0.000 2.771 90 T HA 0.496 4.846 4.350 -0.000 0.000 0.277 90 T C 0.110 174.837 174.700 0.046 0.000 0.919 90 T CA -0.535 61.642 62.100 0.130 0.000 1.163 90 T CB 0.608 69.549 68.868 0.122 0.000 0.876 90 T HN 0.104 nan 8.240 nan 0.000 0.545 91 A N 3.169 125.993 122.820 0.006 0.000 2.566 91 A HA 0.641 4.960 4.320 -0.000 0.000 0.290 91 A C -0.741 176.693 177.584 -0.250 0.000 1.071 91 A CA -1.013 50.888 52.037 -0.227 0.000 0.658 91 A CB 1.037 19.779 19.000 -0.430 0.000 1.285 91 A HN 0.716 nan 8.150 nan 0.000 0.427 92 V N 0.930 120.646 119.914 -0.330 0.000 2.465 92 V HA 0.421 4.540 4.120 -0.000 0.000 0.279 92 V C -1.103 174.711 176.094 -0.467 0.000 1.045 92 V CA 0.102 62.214 62.300 -0.313 0.000 0.938 92 V CB 0.550 32.172 31.823 -0.336 0.000 0.986 92 V HN 0.657 nan 8.190 nan 0.000 0.467 93 Y N 4.021 124.210 120.300 -0.185 0.000 2.328 93 Y HA 0.582 5.132 4.550 -0.000 0.000 0.336 93 Y C -0.435 175.414 175.900 -0.085 0.000 0.960 93 Y CA -0.586 57.489 58.100 -0.042 0.000 1.134 93 Y CB 1.339 39.844 38.460 0.076 0.000 1.166 93 Y HN 0.530 nan 8.280 nan 0.000 0.464 94 Y N 2.012 122.455 120.300 0.239 0.000 2.360 94 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 94 Y C 0.367 176.191 175.900 -0.126 0.000 1.039 94 Y CA -1.381 56.794 58.100 0.124 0.000 1.109 94 Y CB 1.077 39.699 38.460 0.271 0.000 1.201 94 Y HN 0.689 nan 8.280 nan 0.000 0.458 95 c N 1.057 119.473 118.600 -0.307 0.000 2.405 95 c HA 0.982 5.552 4.570 -0.000 0.000 0.365 95 c C 0.214 173.983 174.090 -0.535 0.000 1.233 95 c CA -0.640 55.152 56.329 -0.895 0.000 2.230 95 c CB -0.222 41.483 42.510 -1.343 0.000 2.443 95 c HN 0.989 nan 8.230 nan 0.000 0.556 96 A N 2.984 125.407 122.820 -0.662 0.000 2.566 96 A HA 0.908 5.228 4.320 -0.000 0.000 0.292 96 A C -0.846 176.495 177.584 -0.405 0.000 1.112 96 A CA -0.735 50.892 52.037 -0.683 0.000 0.707 96 A CB 1.435 19.569 19.000 -1.444 0.000 1.302 96 A HN 1.003 nan 8.150 nan 0.000 0.409 97 R N 0.976 121.300 120.500 -0.294 0.000 2.561 97 R HA 0.403 4.743 4.340 -0.000 0.000 0.297 97 R C -0.714 175.464 176.300 -0.205 0.000 0.969 97 R CA -0.558 55.403 56.100 -0.231 0.000 0.879 97 R CB 1.446 31.550 30.300 -0.327 0.000 1.178 97 R HN 0.848 nan 8.270 nan 0.000 0.445 98 K N 3.590 123.816 120.400 -0.291 0.000 2.187 98 K HA 0.116 4.436 4.320 -0.000 0.000 0.247 98 K C -1.725 174.550 176.600 -0.540 0.000 1.019 98 K CA -1.493 54.472 56.287 -0.536 0.000 0.893 98 K CB 0.523 32.625 32.500 -0.663 0.000 1.025 98 K HN 0.337 nan 8.250 nan 0.000 0.500 99 P HA -0.064 nan 4.420 nan 0.000 0.222 99 P C -0.732 176.491 177.300 -0.128 0.000 1.153 99 P CA 1.227 64.072 63.100 -0.426 0.000 0.798 99 P CB 0.065 31.472 31.700 -0.488 0.000 0.796 100 Y N -4.318 115.911 120.300 -0.119 0.000 2.689 100 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 100 Y C -0.972 174.976 175.900 0.080 0.000 1.190 100 Y CA -2.632 55.536 58.100 0.114 0.000 1.063 100 Y CB 0.047 38.503 38.460 -0.007 0.000 1.294 100 Y HN -0.270 nan 8.280 nan 0.000 0.466 101 Y N 1.649 122.063 120.300 0.189 0.000 2.480 101 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 101 Y C 0.120 176.066 175.900 0.077 0.000 1.031 101 Y CA 0.914 59.033 58.100 0.032 0.000 1.295 101 Y CB 0.143 38.551 38.460 -0.087 0.000 1.162 101 Y HN 1.043 nan 8.280 nan 0.000 0.523 102 G N 4.426 112.966 108.800 -0.433 0.000 2.316 102 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.296 102 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.296 102 G C -0.645 173.957 174.900 -0.497 0.000 1.399 102 G CA -0.875 43.997 45.100 -0.379 0.000 0.833 102 G HN 0.429 nan 8.290 nan 0.000 0.565 103 N N -1.072 117.249 118.700 -0.632 0.000 2.409 103 N HA 0.120 4.859 4.740 -0.000 0.000 0.179 103 N C -0.183 174.674 175.510 -1.088 0.000 1.032 103 N CA 0.884 53.322 53.050 -1.019 0.000 0.898 103 N CB -0.101 37.467 38.487 -1.531 0.000 0.971 103 N HN 0.337 nan 8.380 nan 0.000 0.441 104 F N 0.202 120.018 119.950 -0.223 0.000 2.552 104 F HA 0.683 5.210 4.527 -0.000 0.000 0.369 104 F C 0.161 175.826 175.800 -0.224 0.000 1.112 104 F CA -0.935 56.945 58.000 -0.199 0.000 1.129 104 F CB 1.062 40.012 39.000 -0.084 0.000 1.360 104 F HN -0.184 nan 8.300 nan 0.000 0.473 105 A N 1.811 124.437 122.820 -0.324 0.000 2.557 105 A HA 0.804 5.123 4.320 -0.000 0.000 0.292 105 A C -1.598 175.647 177.584 -0.565 0.000 1.139 105 A CA -0.982 50.705 52.037 -0.583 0.000 0.665 105 A CB 0.783 19.002 19.000 -1.302 0.000 1.285 105 A HN 0.696 nan 8.150 nan 0.000 0.433 106 W N -1.717 119.258 121.300 -0.542 0.000 2.382 106 W HA 0.823 5.482 4.660 -0.000 0.000 0.482 106 W C -1.126 174.911 176.519 -0.804 0.000 1.856 106 W CA -1.049 55.948 57.345 -0.580 0.000 2.018 106 W CB 0.056 29.379 29.460 -0.229 0.000 1.858 106 W HN 0.332 nan 8.180 nan 0.000 0.729 107 F N 1.040 121.039 119.950 0.081 0.000 2.382 107 F HA 0.555 5.082 4.527 -0.000 0.000 0.361 107 F C 1.045 176.852 175.800 0.012 0.000 1.109 107 F CA -0.844 57.033 58.000 -0.204 0.000 1.031 107 F CB 1.248 39.916 39.000 -0.554 0.000 1.234 107 F HN 0.648 nan 8.300 nan 0.000 0.445 108 A N 2.792 125.579 122.820 -0.055 0.000 1.970 108 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 108 A C -0.238 177.112 177.584 -0.390 0.000 1.170 108 A CA 1.160 53.078 52.037 -0.199 0.000 0.645 108 A CB -0.230 18.502 19.000 -0.446 0.000 0.816 108 A HN 0.600 nan 8.150 nan 0.000 0.447 109 Y N -3.128 117.165 120.300 -0.012 0.000 2.512 109 Y HA 0.542 5.091 4.550 -0.000 0.000 0.348 109 Y C -0.996 174.831 175.900 -0.122 0.000 0.990 109 Y CA -1.101 57.010 58.100 0.019 0.000 1.033 109 Y CB 1.346 39.761 38.460 -0.076 0.000 1.259 109 Y HN 0.264 nan 8.280 nan 0.000 0.461 110 W N 0.239 121.601 121.300 0.104 0.000 3.032 110 W HA 0.673 5.333 4.660 -0.001 0.000 0.335 110 W C 0.102 176.647 176.519 0.043 0.000 1.154 110 W CA -1.309 56.036 57.345 -0.000 0.000 1.204 110 W CB 1.643 31.039 29.460 -0.106 0.000 1.416 110 W HN 0.726 nan 8.180 nan 0.000 0.521 111 G N 0.713 109.670 108.800 0.263 0.000 2.537 111 G HA2 0.331 4.291 3.960 -0.000 0.000 0.273 111 G HA3 0.331 4.291 3.960 -0.000 0.000 0.273 111 G C 0.366 175.457 174.900 0.318 0.000 1.189 111 G CA -0.408 44.815 45.100 0.204 0.000 0.881 111 G HN 0.522 nan 8.290 nan 0.000 0.535 112 Q N -0.177 119.746 119.800 0.204 0.000 2.291 112 Q HA 0.313 4.653 4.340 -0.000 0.000 0.206 112 Q C 1.344 177.439 176.000 0.159 0.000 0.976 112 Q CA 0.706 56.624 55.803 0.192 0.000 0.875 112 Q CB -0.587 28.210 28.738 0.099 0.000 0.927 112 Q HN 1.594 nan 8.270 nan 0.000 0.450 113 G N -1.222 107.620 108.800 0.071 0.000 2.549 113 G HA2 0.017 3.976 3.960 -0.000 0.000 0.404 113 G HA3 0.017 3.976 3.960 -0.000 0.000 0.404 113 G C -0.801 174.044 174.900 -0.092 0.000 1.292 113 G CA -0.533 44.445 45.100 -0.202 0.000 0.935 113 G HN 0.270 nan 8.290 nan 0.000 0.512 114 T N 1.279 115.770 114.554 -0.106 0.000 3.566 114 T HA 0.399 4.749 4.350 -0.000 0.000 0.330 114 T C -0.169 174.545 174.700 0.023 0.000 0.877 114 T CA -0.536 61.566 62.100 0.004 0.000 1.030 114 T CB 1.122 70.040 68.868 0.082 0.000 1.033 114 T HN 1.123 nan 8.240 nan 0.000 0.463 115 L N 5.088 126.305 121.223 -0.010 0.000 2.534 115 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 115 L C -0.844 176.070 176.870 0.073 0.000 1.178 115 L CA 0.566 55.412 54.840 0.011 0.000 0.907 115 L CB 0.073 42.129 42.059 -0.004 0.000 1.164 115 L HN 0.377 nan 8.230 nan 0.000 0.482 116 V N 5.159 125.151 119.914 0.129 0.000 2.444 116 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 116 V C 0.103 176.289 176.094 0.153 0.000 1.022 116 V CA -0.542 61.852 62.300 0.155 0.000 0.850 116 V CB 2.066 34.016 31.823 0.212 0.000 0.992 116 V HN 0.894 nan 8.190 nan 0.000 0.426 117 T N 3.884 118.526 114.554 0.146 0.000 2.856 117 T HA 0.644 4.994 4.350 -0.000 0.000 0.283 117 T C -0.506 174.297 174.700 0.172 0.000 1.008 117 T CA -0.558 61.644 62.100 0.169 0.000 0.997 117 T CB 1.977 70.973 68.868 0.213 0.000 0.992 117 T HN 0.318 nan 8.240 nan 0.000 0.454 118 V N 2.367 122.366 119.914 0.142 0.000 2.350 118 V HA 0.754 4.873 4.120 -0.000 0.000 0.285 118 V C -0.027 176.107 176.094 0.068 0.000 1.014 118 V CA -0.415 61.947 62.300 0.104 0.000 0.831 118 V CB 1.135 33.001 31.823 0.072 0.000 1.000 118 V HN 0.953 nan 8.190 nan 0.000 0.433 119 S N 2.595 118.323 115.700 0.047 0.000 2.625 119 S HA 0.758 5.228 4.470 -0.000 0.000 0.271 119 S C 0.672 175.159 174.600 -0.189 0.000 1.161 119 S CA 0.352 58.493 58.200 -0.098 0.000 0.820 119 S CB 2.128 65.223 63.200 -0.175 0.000 1.137 119 S HN 0.859 nan 8.310 nan 0.000 0.470 120 A N 0.826 123.494 122.820 -0.253 0.000 2.195 120 A HA 0.689 5.009 4.320 -0.000 0.000 0.210 120 A C 0.927 178.333 177.584 -0.297 0.000 1.165 120 A CA 0.690 52.600 52.037 -0.212 0.000 0.806 120 A CB -0.545 18.369 19.000 -0.144 0.000 0.847 120 A HN 1.107 nan 8.150 nan 0.000 0.482 121 A N 0.269 122.759 122.820 -0.551 0.000 2.371 121 A HA 0.564 4.884 4.320 -0.000 0.000 0.257 121 A C -0.194 177.091 177.584 -0.498 0.000 1.089 121 A CA -0.055 51.636 52.037 -0.578 0.000 0.794 121 A CB 0.114 18.669 19.000 -0.741 0.000 1.029 121 A HN 0.271 nan 8.150 nan 0.000 0.488 122 K N 1.384 121.704 120.400 -0.133 0.000 2.535 122 K HA 0.481 4.801 4.320 -0.000 0.000 0.253 122 K C -0.617 176.090 176.600 0.178 0.000 0.953 122 K CA -0.206 56.132 56.287 0.085 0.000 0.863 122 K CB 1.432 33.962 32.500 0.050 0.000 1.111 122 K HN 0.683 nan 8.250 nan 0.000 0.431 123 T N 1.282 116.043 114.554 0.344 0.000 3.177 123 T HA -0.166 4.183 4.350 -0.000 0.000 0.439 123 T C -0.316 174.502 174.700 0.195 0.000 0.771 123 T CA 0.931 63.195 62.100 0.272 0.000 2.254 123 T CB -1.637 67.334 68.868 0.171 0.000 1.667 123 T HN 0.655 nan 8.240 nan 0.000 0.619 124 T N 3.098 117.801 114.554 0.250 0.000 2.767 124 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 124 T C -2.267 172.463 174.700 0.051 0.000 0.973 124 T CA -1.652 60.533 62.100 0.141 0.000 0.996 124 T CB 1.641 70.601 68.868 0.154 0.000 0.927 124 T HN 0.066 nan 8.240 nan 0.000 0.456 125 P HA 0.258 nan 4.420 nan 0.000 0.272 125 P C -2.620 174.606 177.300 -0.124 0.000 1.223 125 P CA -1.616 61.367 63.100 -0.195 0.000 0.784 125 P CB -0.327 31.301 31.700 -0.120 0.000 0.923 126 P HA 0.108 nan 4.420 nan 0.000 0.292 126 P C -0.569 176.648 177.300 -0.138 0.000 1.326 126 P CA -0.363 62.688 63.100 -0.080 0.000 0.787 126 P CB 0.308 31.911 31.700 -0.163 0.000 0.903 127 S N 2.491 118.096 115.700 -0.158 0.000 3.072 127 S HA 0.230 4.700 4.470 -0.000 0.000 0.306 127 S C 0.346 174.572 174.600 -0.624 0.000 1.207 127 S CA -0.668 57.326 58.200 -0.342 0.000 1.008 127 S CB -0.839 62.172 63.200 -0.316 0.000 1.390 127 S HN 0.187 nan 8.310 nan 0.000 0.523 128 V N 4.491 124.159 119.914 -0.409 0.000 2.470 128 V HA 0.206 4.326 4.120 -0.000 0.000 0.276 128 V C -0.597 175.320 176.094 -0.295 0.000 1.040 128 V CA -0.382 61.733 62.300 -0.308 0.000 1.008 128 V CB -0.922 30.804 31.823 -0.161 0.000 0.990 128 V HN 0.709 nan 8.190 nan 0.000 0.477 129 Y N 5.844 126.167 120.300 0.039 0.000 2.341 129 Y HA 0.518 5.068 4.550 -0.000 0.000 0.337 129 Y C -2.060 173.879 175.900 0.065 0.000 1.014 129 Y CA -3.398 54.731 58.100 0.048 0.000 1.111 129 Y CB 1.137 39.627 38.460 0.050 0.000 1.194 129 Y HN 0.474 nan 8.280 nan 0.000 0.462 130 P HA 0.231 nan 4.420 nan 0.000 0.272 130 P C -0.943 176.465 177.300 0.179 0.000 1.223 130 P CA -0.168 63.049 63.100 0.196 0.000 0.784 130 P CB 0.748 32.549 31.700 0.169 0.000 0.923 131 L N 1.564 122.890 121.223 0.172 0.000 2.353 131 L HA 0.567 4.906 4.340 -0.000 0.000 0.270 131 L C 0.171 177.108 176.870 0.111 0.000 1.003 131 L CA -0.814 54.103 54.840 0.128 0.000 0.862 131 L CB 1.272 43.404 42.059 0.122 0.000 1.221 131 L HN 0.328 nan 8.230 nan 0.000 0.430 132 A N 4.689 127.567 122.820 0.096 0.000 2.328 132 A HA 0.815 5.135 4.320 -0.000 0.000 0.284 132 A C -1.927 175.701 177.584 0.072 0.000 1.160 132 A CA -0.808 51.291 52.037 0.103 0.000 0.818 132 A CB -0.120 18.937 19.000 0.096 0.000 1.087 132 A HN 0.534 nan 8.150 nan 0.000 0.504 144 T N 7.460 121.777 114.554 -0.395 0.000 3.097 144 T HA 0.773 5.123 4.350 -0.000 0.000 0.332 144 T C -1.717 172.829 174.700 -0.258 0.000 1.269 144 T CA 0.074 61.991 62.100 -0.305 0.000 1.076 144 T CB 1.127 69.881 68.868 -0.189 0.000 1.209 144 T HN 1.983 nan 8.240 nan 0.000 0.474 145 L N 1.819 122.898 121.223 -0.240 0.000 2.643 145 L HA 0.913 5.253 4.340 -0.000 0.000 0.257 145 L C -0.560 176.283 176.870 -0.046 0.000 0.922 145 L CA -0.899 53.874 54.840 -0.113 0.000 0.909 145 L CB 1.130 43.139 42.059 -0.083 0.000 1.424 145 L HN 0.878 nan 8.230 nan 0.000 0.422 146 G N 0.497 109.398 108.800 0.167 0.000 3.086 146 G HA2 0.652 4.611 3.960 -0.000 0.000 0.282 146 G HA3 0.652 4.611 3.960 -0.000 0.000 0.282 146 G C -1.703 173.460 174.900 0.439 0.000 1.343 146 G CA -0.705 44.664 45.100 0.449 0.000 0.895 146 G HN 0.698 nan 8.290 nan 0.000 0.557 147 c N 0.272 119.080 118.600 0.347 0.000 2.356 147 c HA 0.467 5.037 4.570 -0.000 0.000 0.324 147 c C 0.000 174.161 174.090 0.118 0.000 1.167 147 c CA -0.551 55.874 56.329 0.160 0.000 1.420 147 c CB -0.185 42.312 42.510 -0.023 0.000 2.036 147 c HN 0.643 nan 8.230 nan 0.000 0.435 148 L N 6.328 127.635 121.223 0.140 0.000 2.462 148 L HA 0.318 4.658 4.340 -0.000 0.000 0.283 148 L C 0.063 176.987 176.870 0.091 0.000 1.166 148 L CA 0.542 55.466 54.840 0.140 0.000 0.964 148 L CB 0.245 42.420 42.059 0.192 0.000 1.294 148 L HN 0.550 nan 8.230 nan 0.000 0.449 149 V N 4.933 124.885 119.914 0.063 0.000 2.341 149 V HA 0.154 4.274 4.120 -0.000 0.000 0.248 149 V C 0.570 176.764 176.094 0.167 0.000 1.107 149 V CA -0.286 62.022 62.300 0.013 0.000 1.069 149 V CB -0.567 31.195 31.823 -0.101 0.000 1.177 149 V HN 0.671 nan 8.190 nan 0.000 0.492 150 K N 3.367 123.830 120.400 0.105 0.000 2.138 150 K HA 0.608 4.928 4.320 -0.000 0.000 0.263 150 K C 0.795 177.510 176.600 0.192 0.000 0.965 150 K CA 0.134 56.529 56.287 0.181 0.000 0.868 150 K CB 1.360 33.968 32.500 0.181 0.000 1.083 150 K HN 0.892 nan 8.250 nan 0.000 0.443 151 G N 3.554 112.481 108.800 0.212 0.000 2.353 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.294 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.294 151 G C -0.886 174.151 174.900 0.228 0.000 1.077 151 G CA 0.818 46.011 45.100 0.156 0.000 1.098 151 G HN 0.659 nan 8.290 nan 0.000 0.511 152 Y N -1.663 118.752 120.300 0.191 0.000 2.570 152 Y HA 0.885 5.435 4.550 -0.000 0.000 0.345 152 Y C -0.622 175.566 175.900 0.479 0.000 1.014 152 Y CA -2.892 55.350 58.100 0.237 0.000 1.063 152 Y CB 1.700 40.278 38.460 0.198 0.000 1.272 152 Y HN 0.449 nan 8.280 nan 0.000 0.477 153 F N 3.550 123.732 119.950 0.387 0.000 2.654 153 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 153 F C -2.743 173.281 175.800 0.373 0.000 1.116 153 F CA -1.884 56.324 58.000 0.347 0.000 1.017 153 F CB 2.263 41.373 39.000 0.182 0.000 1.285 153 F HN 0.425 nan 8.300 nan 0.000 0.448 154 P HA 0.271 nan 4.420 nan 0.000 0.341 154 P C -0.978 176.158 177.300 -0.273 0.000 1.368 154 P CA 0.176 62.876 63.100 -0.667 0.000 0.835 154 P CB 1.069 32.403 31.700 -0.611 0.000 2.010 155 E N -1.002 118.965 120.200 -0.390 0.000 2.299 155 E HA 0.457 4.806 4.350 -0.000 0.000 0.260 155 E C -1.872 174.561 176.600 -0.279 0.000 0.944 155 E CA -1.500 54.703 56.400 -0.329 0.000 0.815 155 E CB 0.812 30.230 29.700 -0.469 0.000 1.252 155 E HN 0.409 nan 8.360 nan 0.000 0.418 156 P HA 0.395 nan 4.420 nan 0.000 0.346 156 P C -1.109 176.017 177.300 -0.289 0.000 1.263 156 P CA -0.496 62.475 63.100 -0.214 0.000 0.777 156 P CB 0.551 32.155 31.700 -0.160 0.000 1.541 157 V N -3.966 115.803 119.914 -0.242 0.000 2.733 157 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 157 V C -0.413 175.574 176.094 -0.179 0.000 1.084 157 V CA -0.560 61.573 62.300 -0.277 0.000 0.905 157 V CB 0.890 32.465 31.823 -0.412 0.000 1.010 157 V HN 0.550 nan 8.190 nan 0.000 0.424 158 T N 2.864 117.322 114.554 -0.160 0.000 2.922 158 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 158 T C -0.373 174.240 174.700 -0.144 0.000 1.005 158 T CA -0.557 61.468 62.100 -0.126 0.000 1.061 158 T CB 2.094 70.898 68.868 -0.106 0.000 1.007 158 T HN 0.963 nan 8.240 nan 0.000 0.502 159 V N 2.516 122.348 119.914 -0.137 0.000 2.686 159 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 159 V C -0.916 175.059 176.094 -0.198 0.000 1.065 159 V CA -0.457 61.721 62.300 -0.204 0.000 0.894 159 V CB 2.193 33.891 31.823 -0.209 0.000 1.004 159 V HN 1.237 nan 8.190 nan 0.000 0.424 160 T N 1.857 116.246 114.554 -0.275 0.000 2.971 160 T HA 0.520 4.870 4.350 -0.000 0.000 0.304 160 T C -1.355 173.193 174.700 -0.253 0.000 1.038 160 T CA -0.485 61.509 62.100 -0.177 0.000 1.007 160 T CB 1.034 69.858 68.868 -0.073 0.000 1.055 160 T HN 0.563 nan 8.240 nan 0.000 0.451 161 W N 2.531 123.839 121.300 0.013 0.000 2.332 161 W HA 0.476 5.136 4.660 -0.000 0.000 0.306 161 W C 0.334 176.867 176.519 0.022 0.000 1.149 161 W CA -0.319 57.041 57.345 0.024 0.000 1.271 161 W CB 0.265 29.744 29.460 0.032 0.000 1.243 161 W HN 0.759 nan 8.180 nan 0.000 0.459 162 N N 2.963 121.784 118.700 0.201 0.000 2.671 162 N HA -0.256 4.483 4.740 -0.000 0.000 0.261 162 N C 0.128 175.690 175.510 0.086 0.000 1.053 162 N CA 1.592 54.721 53.050 0.131 0.000 0.732 162 N CB -1.294 37.282 38.487 0.148 0.000 0.887 162 N HN 0.624 nan 8.380 nan 0.000 0.546 163 S N -1.619 114.110 115.700 0.047 0.000 3.697 163 S HA -0.184 4.285 4.470 -0.000 0.000 0.638 163 S C 1.020 175.639 174.600 0.033 0.000 2.176 163 S CA 0.787 59.003 58.200 0.027 0.000 2.349 163 S CB -1.036 62.180 63.200 0.026 0.000 0.329 163 S HN 1.223 nan 8.310 nan 0.000 1.794 164 G N 1.116 109.927 108.800 0.019 0.000 3.284 164 G HA2 0.388 4.348 3.960 -0.000 0.000 0.251 164 G HA3 0.388 4.348 3.960 -0.000 0.000 0.251 164 G C 1.145 176.063 174.900 0.030 0.000 0.913 164 G CA 0.710 45.821 45.100 0.019 0.000 1.947 164 G HN 1.353 nan 8.290 nan 0.000 0.635 165 S N 0.393 116.124 115.700 0.051 0.000 2.441 165 S HA 0.130 4.599 4.470 -0.000 0.000 0.224 165 S C 1.025 175.654 174.600 0.049 0.000 1.043 165 S CA -0.185 58.046 58.200 0.051 0.000 0.948 165 S CB -0.020 63.219 63.200 0.066 0.000 0.810 165 S HN 0.097 nan 8.310 nan 0.000 0.504 166 L N 3.362 124.627 121.223 0.069 0.000 2.597 166 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 166 L C 0.607 177.490 176.870 0.022 0.000 1.157 166 L CA 0.389 55.263 54.840 0.057 0.000 0.928 166 L CB -0.449 41.671 42.059 0.101 0.000 1.216 166 L HN 0.274 nan 8.230 nan 0.000 0.481 167 S N 0.607 116.311 115.700 0.007 0.000 2.540 167 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 167 S C 1.447 176.032 174.600 -0.024 0.000 1.008 167 S CA 0.301 58.496 58.200 -0.008 0.000 0.939 167 S CB 0.872 64.070 63.200 -0.004 0.000 0.865 167 S HN 0.755 nan 8.310 nan 0.000 0.499 168 S N 0.189 115.872 115.700 -0.028 0.000 3.265 168 S HA 0.236 4.706 4.470 -0.000 0.000 0.259 168 S C 1.433 175.994 174.600 -0.065 0.000 1.089 168 S CA 0.407 58.583 58.200 -0.041 0.000 0.811 168 S CB -0.147 63.041 63.200 -0.020 0.000 0.858 168 S HN 0.412 nan 8.310 nan 0.000 0.452 169 G N 2.744 111.519 108.800 -0.041 0.000 3.424 169 G HA2 0.357 4.317 3.960 -0.000 0.000 0.263 169 G HA3 0.357 4.317 3.960 -0.000 0.000 0.263 169 G C 0.239 175.108 174.900 -0.051 0.000 1.310 169 G CA 0.222 45.311 45.100 -0.018 0.000 1.089 169 G HN 0.565 nan 8.290 nan 0.000 0.534 170 V N -1.878 117.927 119.914 -0.182 0.000 2.508 170 V HA 0.525 4.645 4.120 -0.000 0.000 0.281 170 V C -0.543 175.254 176.094 -0.496 0.000 1.041 170 V CA -0.865 61.328 62.300 -0.178 0.000 1.016 170 V CB 0.259 32.008 31.823 -0.124 0.000 0.984 170 V HN 0.355 nan 8.190 nan 0.000 0.478 171 H N 1.798 120.869 119.070 0.001 0.000 2.895 171 H HA 0.486 5.042 4.556 -0.000 0.000 0.282 171 H C -0.460 174.795 175.328 -0.121 0.000 1.338 171 H CA -0.218 55.763 56.048 -0.112 0.000 1.595 171 H CB 1.270 30.998 29.762 -0.057 0.000 1.771 171 H HN 0.840 nan 8.280 nan 0.000 0.573 172 T N 2.763 117.241 114.554 -0.128 0.000 2.797 172 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 172 T C -0.260 174.321 174.700 -0.199 0.000 0.991 172 T CA -0.568 61.510 62.100 -0.036 0.000 0.979 172 T CB 0.844 69.719 68.868 0.012 0.000 0.943 172 T HN 0.156 nan 8.240 nan 0.000 0.444 173 F N 3.577 123.579 119.950 0.087 0.000 2.432 173 F HA 0.508 5.035 4.527 -0.000 0.000 0.329 173 F C -1.589 174.249 175.800 0.063 0.000 1.076 173 F CA -2.269 55.776 58.000 0.074 0.000 1.018 173 F CB 0.861 39.908 39.000 0.080 0.000 1.201 173 F HN 0.333 nan 8.300 nan 0.000 0.489 174 P HA 0.297 nan 4.420 nan 0.000 0.276 174 P C -0.998 176.405 177.300 0.172 0.000 1.244 174 P CA -0.455 62.735 63.100 0.149 0.000 0.801 174 P CB 0.879 32.645 31.700 0.110 0.000 1.006 175 A N 1.554 124.463 122.820 0.150 0.000 2.406 175 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 175 A C 0.366 178.068 177.584 0.196 0.000 1.082 175 A CA -0.110 52.043 52.037 0.193 0.000 0.786 175 A CB -0.235 18.852 19.000 0.145 0.000 1.029 175 A HN 0.390 nan 8.150 nan 0.000 0.495 176 V N -0.254 119.786 119.914 0.210 0.000 3.145 176 V HA 0.718 4.837 4.120 -0.000 0.000 0.311 176 V C -0.399 175.776 176.094 0.135 0.000 1.238 176 V CA -0.830 61.559 62.300 0.147 0.000 1.066 176 V CB 1.608 33.483 31.823 0.087 0.000 1.144 176 V HN 0.840 nan 8.190 nan 0.000 0.465 177 L N 1.777 123.014 121.223 0.024 0.000 2.457 177 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 177 L C -0.753 176.080 176.870 -0.061 0.000 0.979 177 L CA -0.136 54.651 54.840 -0.089 0.000 0.857 177 L CB 1.419 43.370 42.059 -0.180 0.000 1.213 177 L HN 0.954 nan 8.230 nan 0.000 0.418 178 Q N 2.512 122.281 119.800 -0.052 0.000 2.331 178 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 178 Q C -0.329 175.645 176.000 -0.044 0.000 1.006 178 Q CA -0.715 55.069 55.803 -0.031 0.000 0.818 178 Q CB 1.835 30.574 28.738 0.002 0.000 1.276 178 Q HN 0.525 nan 8.270 nan 0.000 0.450 179 S N 2.610 118.283 115.700 -0.045 0.000 3.631 179 S HA -0.216 4.254 4.470 -0.000 0.000 0.366 179 S C 0.080 174.634 174.600 -0.077 0.000 0.993 179 S CA 1.310 59.481 58.200 -0.048 0.000 1.167 179 S CB -1.525 61.658 63.200 -0.027 0.000 0.909 179 S HN 1.155 nan 8.310 nan 0.000 0.478 180 D N -1.409 118.926 120.400 -0.108 0.000 3.079 180 D HA -0.198 4.442 4.640 -0.000 0.000 0.214 180 D C -0.440 175.737 176.300 -0.204 0.000 1.145 180 D CA 1.831 55.736 54.000 -0.158 0.000 0.958 180 D CB -0.916 39.795 40.800 -0.148 0.000 1.117 180 D HN 0.720 nan 8.370 nan 0.000 0.416 181 L N 0.235 121.357 121.223 -0.168 0.000 2.455 181 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 181 L C -0.311 176.465 176.870 -0.157 0.000 0.968 181 L CA -1.144 53.619 54.840 -0.129 0.000 0.827 181 L CB 1.372 43.407 42.059 -0.040 0.000 1.317 181 L HN -0.161 nan 8.230 nan 0.000 0.407 182 Y N 1.000 121.201 120.300 -0.164 0.000 2.597 182 Y HA 0.254 4.803 4.550 -0.000 0.000 0.336 182 Y C 0.612 176.337 175.900 -0.292 0.000 1.216 182 Y CA 0.429 58.295 58.100 -0.391 0.000 1.463 182 Y CB 0.734 38.593 38.460 -1.001 0.000 1.303 182 Y HN 0.397 nan 8.280 nan 0.000 0.576 183 T N 5.092 119.712 114.554 0.110 0.000 2.879 183 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 183 T C -1.187 173.686 174.700 0.288 0.000 0.993 183 T CA -0.673 61.560 62.100 0.222 0.000 0.975 183 T CB 1.111 70.066 68.868 0.146 0.000 0.981 183 T HN 0.481 nan 8.240 nan 0.000 0.439 184 L N 2.822 124.265 121.223 0.367 0.000 2.323 184 L HA 0.897 5.236 4.340 -0.000 0.000 0.265 184 L C -0.492 176.487 176.870 0.181 0.000 1.012 184 L CA -0.291 54.717 54.840 0.279 0.000 0.820 184 L CB 1.925 44.164 42.059 0.301 0.000 1.334 184 L HN 0.828 nan 8.230 nan 0.000 0.427 185 S N 1.344 117.141 115.700 0.162 0.000 2.618 185 S HA 0.898 5.368 4.470 -0.000 0.000 0.277 185 S C -0.875 173.872 174.600 0.246 0.000 1.138 185 S CA -0.599 57.680 58.200 0.132 0.000 0.844 185 S CB 1.757 64.966 63.200 0.014 0.000 1.127 185 S HN 0.808 nan 8.310 nan 0.000 0.474 186 S N -0.012 115.858 115.700 0.283 0.000 2.595 186 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 186 S C -1.267 173.605 174.600 0.453 0.000 1.145 186 S CA -0.205 58.279 58.200 0.473 0.000 0.825 186 S CB 1.349 64.767 63.200 0.363 0.000 1.107 186 S HN 1.346 nan 8.310 nan 0.000 0.461 187 S N 0.413 116.413 115.700 0.501 0.000 2.720 187 S HA 0.890 5.360 4.470 -0.000 0.000 0.287 187 S C -1.853 172.877 174.600 0.216 0.000 1.168 187 S CA -0.160 58.229 58.200 0.315 0.000 0.832 187 S CB 1.537 64.852 63.200 0.192 0.000 1.166 187 S HN 1.650 nan 8.310 nan 0.000 0.493 188 V N 2.573 122.432 119.914 -0.092 0.000 2.752 188 V HA 0.610 4.729 4.120 -0.000 0.000 0.302 188 V C -0.447 175.523 176.094 -0.208 0.000 1.133 188 V CA -0.045 62.144 62.300 -0.186 0.000 0.919 188 V CB 1.530 32.968 31.823 -0.643 0.000 1.026 188 V HN 1.170 nan 8.190 nan 0.000 0.429 189 T N 4.275 118.786 114.554 -0.072 0.000 2.888 189 T HA 0.571 4.920 4.350 -0.000 0.000 0.301 189 T C -0.213 174.401 174.700 -0.144 0.000 1.001 189 T CA -0.002 62.034 62.100 -0.107 0.000 1.147 189 T CB 0.906 69.758 68.868 -0.027 0.000 0.931 189 T HN 1.545 nan 8.240 nan 0.000 0.541 190 V N 1.049 120.852 119.914 -0.185 0.000 2.482 190 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 190 V C -2.756 173.262 176.094 -0.128 0.000 1.026 190 V CA -2.350 59.840 62.300 -0.183 0.000 0.856 190 V CB 0.882 32.529 31.823 -0.294 0.000 1.001 190 V HN 0.766 nan 8.190 nan 0.000 0.424 191 P HA 0.300 nan 4.420 nan 0.000 0.275 191 P C 0.311 177.612 177.300 0.001 0.000 1.228 191 P CA -0.131 62.950 63.100 -0.031 0.000 0.786 191 P CB 1.089 32.780 31.700 -0.014 0.000 0.927 192 S N 0.883 116.599 115.700 0.026 0.000 3.456 192 S HA 0.096 4.566 4.470 -0.000 0.000 0.229 192 S C 0.928 175.570 174.600 0.070 0.000 1.416 192 S CA -0.131 58.117 58.200 0.081 0.000 1.197 192 S CB -1.214 62.042 63.200 0.093 0.000 1.201 192 S HN 0.326 nan 8.310 nan 0.000 0.479 193 S N 0.936 116.671 115.700 0.059 0.000 2.439 193 S HA 0.072 4.541 4.470 -0.000 0.000 0.224 193 S C 0.520 175.157 174.600 0.061 0.000 1.029 193 S CA 0.503 58.732 58.200 0.049 0.000 0.946 193 S CB 0.366 63.586 63.200 0.034 0.000 0.797 193 S HN 0.774 nan 8.310 nan 0.000 0.504 194 T N -0.857 113.752 114.554 0.092 0.000 3.305 194 T HA 0.443 4.793 4.350 -0.000 0.000 0.309 194 T C -1.346 173.475 174.700 0.202 0.000 0.889 194 T CA -0.422 61.740 62.100 0.104 0.000 1.386 194 T CB -0.166 68.745 68.868 0.072 0.000 0.929 194 T HN 0.391 nan 8.240 nan 0.000 0.538 195 W N 4.320 125.613 121.300 -0.012 0.000 3.800 195 W HA 0.540 5.200 4.660 -0.000 0.000 0.299 195 W C -2.594 173.919 176.519 -0.009 0.000 1.231 195 W CA -1.566 55.771 57.345 -0.013 0.000 1.232 195 W CB 1.639 31.082 29.460 -0.029 0.000 1.291 195 W HN 0.237 nan 8.180 nan 0.000 0.514 196 P HA 0.069 nan 4.420 nan 0.000 0.254 196 P C 1.114 178.215 177.300 -0.333 0.000 1.494 196 P CA 0.590 63.142 63.100 -0.913 0.000 0.961 196 P CB 0.171 31.164 31.700 -1.180 0.000 1.493 197 S N -0.372 115.222 115.700 -0.175 0.000 2.400 197 S HA -0.171 4.298 4.470 -0.000 0.000 0.232 197 S C 0.992 175.568 174.600 -0.039 0.000 1.025 197 S CA 0.772 58.922 58.200 -0.084 0.000 0.993 197 S CB -0.552 62.625 63.200 -0.038 0.000 0.808 197 S HN 0.380 nan 8.310 nan 0.000 0.478 198 E N 1.696 121.894 120.200 -0.003 0.000 2.683 198 E HA 0.255 4.605 4.350 -0.000 0.000 0.224 198 E C -1.166 175.476 176.600 0.071 0.000 1.046 198 E CA -0.306 56.113 56.400 0.033 0.000 0.811 198 E CB 0.592 30.324 29.700 0.053 0.000 1.296 198 E HN 0.237 nan 8.360 nan 0.000 0.421 199 T N 2.018 116.589 114.554 0.029 0.000 2.934 199 T HA 0.041 4.391 4.350 -0.000 0.000 0.306 199 T C 0.701 175.508 174.700 0.178 0.000 1.042 199 T CA -0.159 61.988 62.100 0.080 0.000 1.145 199 T CB 0.630 69.502 68.868 0.006 0.000 0.982 199 T HN 0.356 nan 8.240 nan 0.000 0.544 200 V N 1.842 121.925 119.914 0.282 0.000 3.185 200 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 200 V C 0.253 176.545 176.094 0.330 0.000 1.090 200 V CA -0.466 62.013 62.300 0.299 0.000 1.107 200 V CB 1.014 32.989 31.823 0.254 0.000 1.061 200 V HN 0.861 nan 8.190 nan 0.000 0.480 201 T N 1.932 116.720 114.554 0.391 0.000 3.109 201 T HA 0.374 4.723 4.350 -0.000 0.000 0.311 201 T C -0.405 174.404 174.700 0.181 0.000 1.011 201 T CA -0.178 62.083 62.100 0.268 0.000 1.026 201 T CB 0.758 69.709 68.868 0.139 0.000 1.047 201 T HN 1.327 nan 8.240 nan 0.000 0.448 202 c N 3.353 121.904 118.600 -0.081 0.000 2.514 202 c HA 0.592 5.161 4.570 -0.000 0.000 0.392 202 c C 0.329 174.219 174.090 -0.333 0.000 1.294 202 c CA -0.808 55.141 56.329 -0.633 0.000 1.957 202 c CB -1.400 40.519 42.510 -0.986 0.000 2.541 202 c HN 0.899 nan 8.230 nan 0.000 0.569 203 N N 2.742 121.239 118.700 -0.339 0.000 2.936 203 N HA 0.437 5.177 4.740 -0.000 0.000 0.243 203 N C -0.216 175.164 175.510 -0.216 0.000 1.149 203 N CA -0.566 52.363 53.050 -0.202 0.000 0.914 203 N CB 1.285 39.696 38.487 -0.126 0.000 1.179 203 N HN 0.817 nan 8.380 nan 0.000 0.502 204 V N -0.397 119.392 119.914 -0.208 0.000 2.649 204 V HA 0.779 4.898 4.120 -0.000 0.000 0.292 204 V C 0.414 176.428 176.094 -0.134 0.000 1.055 204 V CA -0.955 61.231 62.300 -0.190 0.000 1.023 204 V CB 1.005 32.711 31.823 -0.195 0.000 0.992 204 V HN 0.447 nan 8.190 nan 0.000 0.480 205 A N 3.678 126.420 122.820 -0.130 0.000 2.304 205 A HA 0.626 4.946 4.320 -0.000 0.000 0.314 205 A C -0.429 177.104 177.584 -0.086 0.000 1.187 205 A CA -0.497 51.484 52.037 -0.093 0.000 0.810 205 A CB 0.583 19.525 19.000 -0.096 0.000 1.183 205 A HN 1.076 nan 8.150 nan 0.000 0.487 206 H N 5.042 124.033 119.070 -0.130 0.000 2.854 206 H HA 0.336 4.892 4.556 -0.000 0.000 0.275 206 H C -2.543 172.743 175.328 -0.071 0.000 1.198 206 H CA -1.700 54.276 56.048 -0.120 0.000 1.489 206 H CB 1.809 31.493 29.762 -0.130 0.000 1.519 206 H HN 0.403 nan 8.280 nan 0.000 0.503 207 P HA 0.148 nan 4.420 nan 0.000 0.253 207 P C 0.871 178.180 177.300 0.016 0.000 1.260 207 P CA 0.408 63.496 63.100 -0.020 0.000 0.800 207 P CB 0.487 32.148 31.700 -0.065 0.000 1.162 208 A N 0.379 123.238 122.820 0.065 0.000 1.942 208 A HA 0.021 4.340 4.320 -0.000 0.000 0.209 208 A C 2.085 179.798 177.584 0.215 0.000 1.214 208 A CA 1.154 53.260 52.037 0.116 0.000 0.686 208 A CB -0.918 18.118 19.000 0.060 0.000 0.871 208 A HN 0.248 nan 8.150 nan 0.000 0.460 209 S N -1.359 114.567 115.700 0.377 0.000 2.603 209 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 209 S C 0.816 175.463 174.600 0.078 0.000 0.967 209 S CA 0.954 59.227 58.200 0.121 0.000 0.920 209 S CB -0.268 62.842 63.200 -0.149 0.000 0.773 209 S HN 1.045 nan 8.310 nan 0.000 0.529 210 S N 1.036 116.805 115.700 0.115 0.000 3.635 210 S HA -0.144 4.326 4.470 -0.000 0.000 0.328 210 S C 0.102 174.720 174.600 0.029 0.000 1.135 210 S CA 0.946 59.180 58.200 0.056 0.000 0.942 210 S CB -2.109 61.112 63.200 0.036 0.000 0.930 210 S HN 1.207 nan 8.310 nan 0.000 0.512 211 T N -0.384 114.189 114.554 0.030 0.000 2.864 211 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 211 T C -0.725 173.971 174.700 -0.007 0.000 1.011 211 T CA -0.773 61.322 62.100 -0.007 0.000 0.975 211 T CB 1.679 70.520 68.868 -0.044 0.000 0.962 211 T HN 0.267 nan 8.240 nan 0.000 0.448 212 K N 4.248 124.637 120.400 -0.018 0.000 2.222 212 K HA 0.340 4.660 4.320 -0.000 0.000 0.243 212 K C -0.104 176.468 176.600 -0.047 0.000 1.160 212 K CA -0.417 55.849 56.287 -0.035 0.000 1.090 212 K CB -0.077 32.403 32.500 -0.034 0.000 1.694 212 K HN 0.593 nan 8.250 nan 0.000 0.361 213 V N 1.887 121.766 119.914 -0.059 0.000 2.843 213 V HA 0.043 4.163 4.120 -0.000 0.000 0.305 213 V C 0.541 176.596 176.094 -0.066 0.000 1.065 213 V CA -0.013 62.250 62.300 -0.061 0.000 1.116 213 V CB 0.975 32.752 31.823 -0.077 0.000 0.968 213 V HN 0.620 nan 8.190 nan 0.000 0.487 214 D N 2.228 122.600 120.400 -0.047 0.000 2.619 214 D HA 0.568 5.207 4.640 -0.000 0.000 0.241 214 D C -0.946 175.342 176.300 -0.018 0.000 1.087 214 D CA -0.692 53.285 54.000 -0.039 0.000 0.851 214 D CB 2.319 43.105 40.800 -0.023 0.000 1.474 214 D HN 0.484 nan 8.370 nan 0.000 0.478 215 K N 1.891 122.286 120.400 -0.008 0.000 2.535 215 K HA 0.274 4.594 4.320 -0.000 0.000 0.251 215 K C -1.174 175.470 176.600 0.074 0.000 0.942 215 K CA -0.666 55.638 56.287 0.029 0.000 0.798 215 K CB 1.941 34.454 32.500 0.023 0.000 1.267 215 K HN 0.162 nan 8.250 nan 0.000 0.434 216 K N 4.644 125.097 120.400 0.088 0.000 2.185 216 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 216 K C -0.475 176.211 176.600 0.143 0.000 0.987 216 K CA -0.683 55.675 56.287 0.118 0.000 0.865 216 K CB 0.683 33.234 32.500 0.085 0.000 1.090 216 K HN 0.512 nan 8.250 nan 0.000 0.450 217 I N 5.563 126.252 120.570 0.199 0.000 2.282 217 I HA 0.094 4.263 4.170 -0.000 0.000 0.290 217 I C 0.214 176.447 176.117 0.194 0.000 1.090 217 I CA -0.555 60.877 61.300 0.220 0.000 1.231 217 I CB 0.405 38.582 38.000 0.295 0.000 1.434 217 I HN 0.298 nan 8.210 nan 0.000 0.487 218 V N 9.253 129.244 119.914 0.128 0.000 2.583 218 V HA 0.373 4.493 4.120 -0.000 0.000 0.287 218 V C -1.525 174.627 176.094 0.097 0.000 1.051 218 V CA -0.990 61.353 62.300 0.072 0.000 1.010 218 V CB 1.041 32.887 31.823 0.038 0.000 0.988 218 V HN 0.602 nan 8.190 nan 0.000 0.478 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.160 63.100 0.101 0.000 0.800 219 P CB 0.000 31.680 31.700 -0.034 0.000 0.726