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 2cau_1_A DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMPXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DKPFNLRSRD PIYSNNYGKL YEITPEKNSQ LRDLDILLNC LQMNEGALFV DATA SEQUENCE PHYNSRATVI LVANEGRAEV ELVGLEXXXX XXXXXXQLRR YAATLSEGDI DATA SEQUENCE IVIPSSFPVA LKAASDLNMV GIGVNAENNE RNFLAGHKEN VIRQIPRQVS DATA SEQUENCE DLTFPGSGEE VEELLENQKE SYFVDG 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.608 175.510 0.164 0.000 1.280 46 N CA 0.000 53.091 53.050 0.068 0.000 0.885 46 N CB 0.000 38.509 38.487 0.036 0.000 1.341 47 N N 0.979 119.719 118.700 0.067 0.000 2.664 47 N HA 0.432 5.179 4.740 0.011 0.000 0.257 47 N C -2.307 173.046 175.510 -0.263 0.000 1.108 47 N CA -1.548 51.508 53.050 0.009 0.000 0.822 47 N CB 1.847 40.396 38.487 0.102 0.000 1.199 47 N HN 0.255 nan 8.380 nan 0.000 0.529 48 P HA -0.042 nan 4.420 nan 0.000 0.231 48 P C 0.190 177.123 177.300 -0.612 0.000 1.158 48 P CA 0.852 63.597 63.100 -0.593 0.000 0.763 48 P CB 0.111 31.404 31.700 -0.679 0.000 0.805 49 Y N -0.986 119.201 120.300 -0.188 0.000 2.462 49 Y HA 0.267 4.822 4.550 0.008 0.000 0.261 49 Y C 1.178 177.108 175.900 0.050 0.000 1.146 49 Y CA -0.838 57.238 58.100 -0.040 0.000 1.283 49 Y CB -0.350 38.026 38.460 -0.141 0.000 1.090 49 Y HN -0.118 nan 8.280 nan 0.000 0.526 50 L N 0.303 121.496 121.223 -0.050 0.000 2.275 50 L HA 0.435 4.782 4.340 0.011 0.000 0.288 50 L C -1.504 175.220 176.870 -0.244 0.000 1.046 50 L CA -0.428 54.411 54.840 -0.002 0.000 0.805 50 L CB 0.178 42.237 42.059 -0.001 0.000 1.193 50 L HN -0.040 nan 8.230 nan 0.000 0.426 51 F N 4.920 124.935 119.950 0.109 0.000 2.564 51 F HA 0.492 5.026 4.527 0.012 0.000 0.368 51 F C 0.365 176.237 175.800 0.120 0.000 1.127 51 F CA -0.703 57.346 58.000 0.081 0.000 1.170 51 F CB 0.546 39.581 39.000 0.059 0.000 1.397 51 F HN 0.355 nan 8.300 nan 0.000 0.493 52 R N 0.485 121.106 120.500 0.202 0.000 2.641 52 R HA 0.124 4.471 4.340 0.011 0.000 0.269 52 R C 1.395 177.870 176.300 0.290 0.000 1.074 52 R CA 0.491 56.715 56.100 0.206 0.000 1.133 52 R CB 0.770 31.144 30.300 0.124 0.000 1.029 52 R HN 0.666 nan 8.270 nan 0.000 0.488 53 S N 1.033 116.912 115.700 0.299 0.000 2.423 53 S HA -0.259 4.218 4.470 0.011 0.000 0.238 53 S C 1.430 176.246 174.600 0.359 0.000 1.028 53 S CA 1.799 60.228 58.200 0.382 0.000 1.000 53 S CB -0.632 62.646 63.200 0.129 0.000 0.797 53 S HN 0.844 nan 8.310 nan 0.000 0.487 54 N N 1.164 119.993 118.700 0.215 0.000 2.520 54 N HA -0.109 4.637 4.740 0.011 0.000 0.185 54 N C 1.002 176.608 175.510 0.160 0.000 1.068 54 N CA 0.494 53.639 53.050 0.158 0.000 0.911 54 N CB -0.129 38.414 38.487 0.094 0.000 0.961 54 N HN 0.250 nan 8.380 nan 0.000 0.446 55 K N 0.289 120.796 120.400 0.179 0.000 2.487 55 K HA 0.075 4.402 4.320 0.011 0.000 0.192 55 K C -0.394 176.230 176.600 0.040 0.000 1.027 55 K CA -0.011 56.333 56.287 0.095 0.000 1.054 55 K CB -0.275 32.292 32.500 0.112 0.000 0.824 55 K HN 0.185 nan 8.250 nan 0.000 0.510 56 F N 1.279 121.265 119.950 0.060 0.000 2.410 56 F HA 0.162 4.697 4.527 0.014 0.000 0.348 56 F C 0.487 176.304 175.800 0.028 0.000 1.106 56 F CA -1.106 56.918 58.000 0.040 0.000 1.163 56 F CB 0.710 39.738 39.000 0.046 0.000 1.129 56 F HN -0.140 nan 8.300 nan 0.000 0.516 57 L N 3.685 125.016 121.223 0.181 0.000 2.295 57 L HA 0.490 4.837 4.340 0.011 0.000 0.285 57 L C -0.143 176.805 176.870 0.131 0.000 1.035 57 L CA -0.003 54.906 54.840 0.115 0.000 0.806 57 L CB 1.347 43.438 42.059 0.053 0.000 1.214 57 L HN 0.465 nan 8.230 nan 0.000 0.426 58 T N 6.564 121.173 114.554 0.093 0.000 2.737 58 T HA 0.270 4.627 4.350 0.011 0.000 0.296 58 T C 1.479 176.224 174.700 0.076 0.000 0.922 58 T CA -0.051 62.097 62.100 0.080 0.000 1.079 58 T CB 0.397 69.285 68.868 0.033 0.000 0.892 58 T HN 0.612 nan 8.240 nan 0.000 0.514 59 L N 2.665 123.957 121.223 0.115 0.000 2.127 59 L HA 0.361 4.708 4.340 0.011 0.000 0.203 59 L C 0.386 177.367 176.870 0.184 0.000 1.080 59 L CA 0.805 55.721 54.840 0.126 0.000 0.768 59 L CB 0.124 42.268 42.059 0.142 0.000 0.924 59 L HN 0.544 nan 8.230 nan 0.000 0.444 60 F N -0.082 119.874 119.950 0.011 0.000 2.678 60 F HA 0.517 5.050 4.527 0.011 0.000 0.308 60 F C -1.026 174.775 175.800 0.002 0.000 1.118 60 F CA -1.009 56.982 58.000 -0.015 0.000 0.959 60 F CB 1.389 40.360 39.000 -0.048 0.000 1.305 60 F HN -0.281 nan 8.300 nan 0.000 0.443 61 K N 4.010 123.911 120.400 -0.831 0.000 2.583 61 K HA 0.451 4.778 4.320 0.011 0.000 0.260 61 K C -2.127 174.080 176.600 -0.656 0.000 0.931 61 K CA -0.579 55.417 56.287 -0.485 0.000 0.849 61 K CB 1.614 33.979 32.500 -0.224 0.000 1.347 61 K HN 0.941 nan 8.250 nan 0.000 0.425 62 N N 0.835 119.326 118.700 -0.349 0.000 3.506 62 N HA 0.051 4.798 4.740 0.011 0.000 0.331 62 N C 0.269 175.667 175.510 -0.186 0.000 1.631 62 N CA -0.499 52.395 53.050 -0.260 0.000 0.786 62 N CB 0.101 38.492 38.487 -0.160 0.000 2.023 62 N HN 0.547 nan 8.380 nan 0.000 0.621 63 Q N -0.765 118.873 119.800 -0.269 0.000 2.369 63 Q HA -0.071 4.276 4.340 0.011 0.000 0.206 63 Q C 0.107 175.908 176.000 -0.333 0.000 0.963 63 Q CA 1.350 56.956 55.803 -0.329 0.000 0.894 63 Q CB -0.471 28.025 28.738 -0.404 0.000 0.965 63 Q HN 0.653 nan 8.270 nan 0.000 0.475 64 H N 0.126 119.207 119.070 0.018 0.000 2.563 64 H HA 0.427 4.990 4.556 0.011 0.000 0.264 64 H C 1.001 176.340 175.328 0.019 0.000 0.957 64 H CA 1.025 57.093 56.048 0.034 0.000 1.173 64 H CB 1.025 30.831 29.762 0.073 0.000 1.420 64 H HN 0.433 nan 8.280 nan 0.000 0.551 65 G N 0.024 108.879 108.800 0.091 0.000 2.327 65 G HA2 0.299 4.266 3.960 0.011 0.000 0.291 65 G HA3 0.299 4.266 3.960 0.011 0.000 0.291 65 G C -1.338 173.582 174.900 0.034 0.000 1.290 65 G CA -0.209 44.894 45.100 0.005 0.000 0.857 65 G HN 0.362 nan 8.290 nan 0.000 0.520 66 S N -1.589 114.096 115.700 -0.026 0.000 2.570 66 S HA 0.789 5.266 4.470 0.011 0.000 0.270 66 S C -1.943 172.749 174.600 0.152 0.000 1.149 66 S CA -0.773 57.476 58.200 0.082 0.000 0.837 66 S CB 2.140 65.341 63.200 0.001 0.000 1.124 66 S HN 1.828 nan 8.310 nan 0.000 0.465 67 L N 1.469 122.851 121.223 0.264 0.000 2.406 67 L HA 0.697 5.044 4.340 0.011 0.000 0.272 67 L C -0.768 176.232 176.870 0.216 0.000 0.980 67 L CA -0.325 54.701 54.840 0.310 0.000 0.831 67 L CB 1.616 43.892 42.059 0.361 0.000 1.253 67 L HN 0.935 nan 8.230 nan 0.000 0.406 68 R N 4.076 124.698 120.500 0.205 0.000 2.807 68 R HA 0.782 5.129 4.340 0.011 0.000 0.276 68 R C -1.668 174.823 176.300 0.319 0.000 0.979 68 R CA -1.148 55.091 56.100 0.231 0.000 0.928 68 R CB 2.546 32.963 30.300 0.196 0.000 1.191 68 R HN 0.498 nan 8.270 nan 0.000 0.471 69 L N 2.298 123.689 121.223 0.280 0.000 2.381 69 L HA 0.388 4.735 4.340 0.011 0.000 0.274 69 L C -1.221 175.643 176.870 -0.011 0.000 0.988 69 L CA -0.894 54.038 54.840 0.152 0.000 0.824 69 L CB 1.650 43.744 42.059 0.058 0.000 1.263 69 L HN 0.535 nan 8.230 nan 0.000 0.410 70 L N 4.299 125.331 121.223 -0.318 0.000 2.461 70 L HA 0.317 4.664 4.340 0.011 0.000 0.272 70 L C 0.314 176.907 176.870 -0.461 0.000 1.197 70 L CA 0.432 54.806 54.840 -0.777 0.000 0.836 70 L CB 0.803 42.216 42.059 -1.077 0.000 1.105 70 L HN 0.891 nan 8.230 nan 0.000 0.477 71 Q N 3.779 123.369 119.800 -0.350 0.000 2.432 71 Q HA 0.165 4.512 4.340 0.011 0.000 0.264 71 Q C -0.511 175.292 176.000 -0.328 0.000 1.035 71 Q CA -0.213 55.464 55.803 -0.211 0.000 0.908 71 Q CB 0.252 28.953 28.738 -0.061 0.000 1.280 71 Q HN 0.573 nan 8.270 nan 0.000 0.455 72 R N 1.010 121.384 120.500 -0.211 0.000 2.638 72 R HA -0.053 4.294 4.340 0.011 0.000 0.268 72 R C 0.323 176.534 176.300 -0.148 0.000 1.006 72 R CA 0.010 55.986 56.100 -0.207 0.000 1.088 72 R CB 0.106 30.367 30.300 -0.066 0.000 0.950 72 R HN 0.654 nan 8.270 nan 0.000 0.419 73 F N 1.539 121.465 119.950 -0.041 0.000 2.171 73 F HA -0.189 4.343 4.527 0.008 0.000 0.300 73 F C 2.048 177.944 175.800 0.160 0.000 1.090 73 F CA 1.345 59.358 58.000 0.021 0.000 1.293 73 F CB -0.225 38.753 39.000 -0.037 0.000 1.013 73 F HN 0.579 nan 8.300 nan 0.000 0.486 74 N N 0.235 119.092 118.700 0.262 0.000 2.346 74 N HA -0.041 4.706 4.740 0.011 0.000 0.225 74 N C 1.161 176.736 175.510 0.109 0.000 1.144 74 N CA 0.313 53.466 53.050 0.171 0.000 0.837 74 N CB -0.077 38.485 38.487 0.125 0.000 1.069 74 N HN 0.244 nan 8.380 nan 0.000 0.487 75 E N 1.499 121.765 120.200 0.110 0.000 2.017 75 E HA -0.138 4.219 4.350 0.011 0.000 0.193 75 E C 0.272 176.899 176.600 0.044 0.000 0.997 75 E CA 1.573 58.008 56.400 0.059 0.000 0.804 75 E CB -0.106 29.625 29.700 0.051 0.000 0.757 75 E HN 0.223 nan 8.360 nan 0.000 0.448 76 D N -0.723 119.706 120.400 0.048 0.000 2.368 76 D HA 0.134 4.781 4.640 0.011 0.000 0.218 76 D C -0.302 175.997 176.300 -0.002 0.000 1.112 76 D CA 0.296 54.299 54.000 0.006 0.000 0.834 76 D CB 0.801 41.581 40.800 -0.033 0.000 0.953 76 D HN 0.083 nan 8.370 nan 0.000 0.505 77 T N -0.786 113.785 114.554 0.027 0.000 2.886 77 T HA 0.093 4.450 4.350 0.011 0.000 0.330 77 T C -0.107 174.618 174.700 0.042 0.000 1.488 77 T CA -0.474 61.634 62.100 0.013 0.000 1.054 77 T CB 1.601 70.449 68.868 -0.032 0.000 1.348 77 T HN -0.282 nan 8.240 nan 0.000 0.489 78 E N 1.474 121.695 120.200 0.034 0.000 2.442 78 E HA 0.048 4.405 4.350 0.011 0.000 0.195 78 E C 1.379 178.017 176.600 0.063 0.000 1.030 78 E CA 0.374 56.802 56.400 0.047 0.000 0.869 78 E CB 0.271 29.994 29.700 0.039 0.000 0.857 78 E HN 0.598 nan 8.360 nan 0.000 0.505 79 K N 0.532 120.971 120.400 0.065 0.000 2.283 79 K HA 0.026 4.353 4.320 0.011 0.000 0.202 79 K C 1.411 178.089 176.600 0.130 0.000 1.048 79 K CA 0.601 56.952 56.287 0.106 0.000 0.948 79 K CB 0.179 32.748 32.500 0.115 0.000 0.742 79 K HN 0.047 nan 8.250 nan 0.000 0.458 80 L N 1.021 122.322 121.223 0.130 0.000 2.984 80 L HA 0.121 4.468 4.340 0.011 0.000 0.246 80 L C 1.111 178.047 176.870 0.111 0.000 1.268 80 L CA -0.282 54.639 54.840 0.135 0.000 1.054 80 L CB 0.244 42.433 42.059 0.217 0.000 1.393 80 L HN 0.040 nan 8.230 nan 0.000 0.532 81 E N 1.673 121.924 120.200 0.085 0.000 2.070 81 E HA -0.219 4.138 4.350 0.011 0.000 0.197 81 E C 1.775 178.414 176.600 0.066 0.000 1.004 81 E CA 1.482 57.924 56.400 0.070 0.000 0.805 81 E CB -0.137 29.595 29.700 0.053 0.000 0.744 81 E HN 0.639 nan 8.360 nan 0.000 0.451 82 N N 0.819 119.552 118.700 0.055 0.000 2.588 82 N HA -0.182 4.565 4.740 0.011 0.000 0.190 82 N C 1.401 176.982 175.510 0.118 0.000 1.094 82 N CA 0.734 53.822 53.050 0.063 0.000 0.921 82 N CB -0.390 38.117 38.487 0.034 0.000 0.959 82 N HN 0.252 nan 8.380 nan 0.000 0.448 83 L N 0.297 121.589 121.223 0.115 0.000 2.728 83 L HA 0.248 4.595 4.340 0.011 0.000 0.238 83 L C 2.230 179.258 176.870 0.265 0.000 1.143 83 L CA -0.240 54.724 54.840 0.208 0.000 0.937 83 L CB 0.018 42.004 42.059 -0.123 0.000 1.225 83 L HN 0.165 nan 8.230 nan 0.000 0.507 84 R N -0.515 120.064 120.500 0.131 0.000 2.127 84 R HA -0.173 4.173 4.340 0.011 0.000 0.238 84 R C 0.584 176.856 176.300 -0.046 0.000 1.134 84 R CA 1.645 57.788 56.100 0.071 0.000 0.975 84 R CB -0.436 29.881 30.300 0.029 0.000 0.865 84 R HN 0.197 nan 8.270 nan 0.000 0.447 85 D N -0.238 120.016 120.400 -0.244 0.000 2.363 85 D HA 0.020 4.667 4.640 0.011 0.000 0.226 85 D C -0.458 175.480 176.300 -0.604 0.000 1.020 85 D CA 0.701 54.430 54.000 -0.452 0.000 0.892 85 D CB 0.015 40.451 40.800 -0.606 0.000 0.900 85 D HN 0.252 nan 8.370 nan 0.000 0.531 86 Y N 0.004 120.306 120.300 0.003 0.000 2.409 86 Y HA 0.548 5.111 4.550 0.023 0.000 0.339 86 Y C 0.755 176.601 175.900 -0.091 0.000 1.033 86 Y CA -0.943 57.076 58.100 -0.136 0.000 1.094 86 Y CB 1.339 39.705 38.460 -0.155 0.000 1.210 86 Y HN -0.436 nan 8.280 nan 0.000 0.456 87 R N 1.159 121.585 120.500 -0.124 0.000 2.744 87 R HA 0.709 5.056 4.340 0.011 0.000 0.279 87 R C -1.653 174.550 176.300 -0.162 0.000 0.977 87 R CA -1.178 54.817 56.100 -0.174 0.000 0.906 87 R CB 2.301 32.511 30.300 -0.150 0.000 1.197 87 R HN 0.502 nan 8.270 nan 0.000 0.463 88 V N 3.769 123.606 119.914 -0.129 0.000 2.459 88 V HA 0.531 4.658 4.120 0.011 0.000 0.295 88 V C -0.289 175.879 176.094 0.122 0.000 1.029 88 V CA -0.740 61.606 62.300 0.077 0.000 0.874 88 V CB 1.765 33.674 31.823 0.144 0.000 0.985 88 V HN 0.476 nan 8.190 nan 0.000 0.438 89 L N 3.730 125.087 121.223 0.224 0.000 2.341 89 L HA 0.665 5.012 4.340 0.011 0.000 0.267 89 L C -0.190 176.868 176.870 0.314 0.000 1.009 89 L CA -0.245 54.760 54.840 0.275 0.000 0.819 89 L CB 2.014 44.195 42.059 0.204 0.000 1.323 89 L HN 0.678 nan 8.230 nan 0.000 0.425 90 E N 1.597 121.974 120.200 0.295 0.000 2.224 90 E HA 0.262 4.618 4.350 0.011 0.000 0.265 90 E C -2.092 174.636 176.600 0.214 0.000 0.878 90 E CA -0.619 55.885 56.400 0.174 0.000 0.759 90 E CB 1.908 31.564 29.700 -0.072 0.000 1.164 90 E HN 0.515 nan 8.360 nan 0.000 0.414 91 Y N 4.190 124.540 120.300 0.084 0.000 2.341 91 Y HA 0.475 5.032 4.550 0.012 0.000 0.338 91 Y C -1.399 174.544 175.900 0.072 0.000 0.965 91 Y CA -0.889 57.270 58.100 0.098 0.000 1.108 91 Y CB 1.214 39.756 38.460 0.138 0.000 1.180 91 Y HN 0.618 nan 8.280 nan 0.000 0.458 92 C N 6.119 125.088 119.300 -0.552 0.000 2.482 92 C HA 0.898 5.364 4.460 0.011 0.000 0.317 92 C C -1.124 173.506 174.990 -0.601 0.000 1.197 92 C CA 0.023 58.766 59.018 -0.457 0.000 1.432 92 C CB 0.078 27.696 27.740 -0.203 0.000 2.062 92 C HN 0.994 nan 8.230 nan 0.000 0.471 93 S N 5.767 121.222 115.700 -0.409 0.000 2.540 93 S HA 0.631 5.108 4.470 0.011 0.000 0.275 93 S C -1.184 173.386 174.600 -0.050 0.000 1.123 93 S CA -0.773 57.303 58.200 -0.207 0.000 0.907 93 S CB 1.347 64.463 63.200 -0.140 0.000 1.081 93 S HN 0.825 nan 8.310 nan 0.000 0.476 94 K N 0.956 121.365 120.400 0.014 0.000 2.149 94 K HA 0.390 4.717 4.320 0.011 0.000 0.245 94 K C -2.707 173.926 176.600 0.057 0.000 1.024 94 K CA -1.935 54.375 56.287 0.038 0.000 0.899 94 K CB -0.421 32.120 32.500 0.068 0.000 1.038 94 K HN 0.408 nan 8.250 nan 0.000 0.496 95 P HA -0.005 nan 4.420 nan 0.000 0.267 95 P C -0.803 176.532 177.300 0.058 0.000 1.200 95 P CA 0.319 63.449 63.100 0.050 0.000 0.772 95 P CB 0.045 31.768 31.700 0.039 0.000 0.855 96 N N -1.362 117.370 118.700 0.053 0.000 2.727 96 N HA -0.134 4.613 4.740 0.011 0.000 0.251 96 N C -0.550 174.978 175.510 0.029 0.000 1.040 96 N CA 1.223 54.298 53.050 0.042 0.000 0.712 96 N CB -1.481 37.025 38.487 0.031 0.000 0.912 96 N HN 0.600 nan 8.380 nan 0.000 0.545 97 T N -2.572 112.015 114.554 0.055 0.000 2.901 97 T HA 0.777 5.134 4.350 0.011 0.000 0.293 97 T C -0.637 174.126 174.700 0.106 0.000 1.084 97 T CA -1.073 61.055 62.100 0.047 0.000 1.008 97 T CB 2.544 71.462 68.868 0.085 0.000 1.170 97 T HN 0.288 nan 8.240 nan 0.000 0.509 98 L N 1.251 122.537 121.223 0.104 0.000 2.464 98 L HA 0.767 5.114 4.340 0.011 0.000 0.266 98 L C -1.667 175.307 176.870 0.173 0.000 0.965 98 L CA -1.110 53.823 54.840 0.154 0.000 0.833 98 L CB 1.934 44.053 42.059 0.100 0.000 1.296 98 L HN 0.793 nan 8.230 nan 0.000 0.405 99 L N 5.475 126.837 121.223 0.231 0.000 2.278 99 L HA 0.466 4.813 4.340 0.011 0.000 0.287 99 L C -0.549 176.443 176.870 0.203 0.000 1.072 99 L CA 0.074 55.031 54.840 0.195 0.000 0.819 99 L CB 0.458 42.578 42.059 0.103 0.000 1.176 99 L HN 0.684 nan 8.230 nan 0.000 0.435 100 L N 6.968 128.290 121.223 0.166 0.000 2.529 100 L HA 0.101 4.448 4.340 0.011 0.000 0.287 100 L C -1.743 175.290 176.870 0.272 0.000 1.241 100 L CA -1.439 53.508 54.840 0.179 0.000 0.857 100 L CB -0.169 41.976 42.059 0.144 0.000 1.113 100 L HN 0.539 nan 8.230 nan 0.000 0.504 101 P HA 0.025 nan 4.420 nan 0.000 0.264 101 P C -1.011 176.321 177.300 0.053 0.000 1.183 101 P CA 0.593 63.773 63.100 0.134 0.000 0.763 101 P CB 0.391 32.151 31.700 0.100 0.000 0.807 102 H N 0.087 118.910 119.070 -0.412 0.000 2.950 102 H HA 0.362 4.925 4.556 0.011 0.000 0.307 102 H C -1.293 173.785 175.328 -0.417 0.000 1.403 102 H CA -0.745 54.976 56.048 -0.545 0.000 1.145 102 H CB 0.871 29.759 29.762 -1.456 0.000 1.844 102 H HN 0.582 nan 8.280 nan 0.000 0.515 103 H N 0.074 118.947 119.070 -0.328 0.000 2.731 103 H HA 0.670 5.232 4.556 0.010 0.000 0.368 103 H C -1.132 174.170 175.328 -0.044 0.000 1.168 103 H CA -0.662 55.243 56.048 -0.239 0.000 1.181 103 H CB 2.181 31.884 29.762 -0.098 0.000 1.743 103 H HN 0.519 nan 8.280 nan 0.000 0.547 104 S N -0.113 115.624 115.700 0.062 0.000 2.578 104 S HA 0.107 4.583 4.470 0.011 0.000 0.301 104 S C 0.524 175.189 174.600 0.108 0.000 1.091 104 S CA -0.409 57.844 58.200 0.088 0.000 1.032 104 S CB 0.930 64.225 63.200 0.159 0.000 1.064 104 S HN 0.780 nan 8.310 nan 0.000 0.508 105 D N 1.573 122.013 120.400 0.066 0.000 2.340 105 D HA 0.122 4.769 4.640 0.011 0.000 0.220 105 D C 0.136 176.325 176.300 -0.185 0.000 1.039 105 D CA 0.092 54.083 54.000 -0.016 0.000 0.866 105 D CB -0.025 40.771 40.800 -0.007 0.000 0.913 105 D HN 0.219 nan 8.370 nan 0.000 0.523 106 S N -0.129 115.526 115.700 -0.075 0.000 2.648 106 S HA 0.327 4.804 4.470 0.011 0.000 0.305 106 S C -0.640 174.035 174.600 0.125 0.000 1.094 106 S CA -0.911 57.250 58.200 -0.064 0.000 0.983 106 S CB 1.892 65.048 63.200 -0.073 0.000 1.101 106 S HN 0.001 nan 8.310 nan 0.000 0.514 107 D N 1.520 122.055 120.400 0.224 0.000 2.304 107 D HA 0.428 5.075 4.640 0.011 0.000 0.250 107 D C -0.676 175.706 176.300 0.136 0.000 1.107 107 D CA 0.105 54.224 54.000 0.198 0.000 0.885 107 D CB 0.662 41.596 40.800 0.223 0.000 1.192 107 D HN 0.267 nan 8.370 nan 0.000 0.436 108 L N 2.037 123.316 121.223 0.093 0.000 2.365 108 L HA 0.374 4.721 4.340 0.011 0.000 0.273 108 L C -0.634 176.279 176.870 0.072 0.000 1.000 108 L CA -1.109 53.779 54.840 0.080 0.000 0.819 108 L CB 1.820 43.900 42.059 0.035 0.000 1.284 108 L HN 0.067 nan 8.230 nan 0.000 0.418 109 L N 4.085 125.395 121.223 0.145 0.000 2.262 109 L HA 0.533 4.880 4.340 0.011 0.000 0.288 109 L C -0.538 176.377 176.870 0.075 0.000 1.035 109 L CA -0.233 54.680 54.840 0.123 0.000 0.820 109 L CB 1.494 43.684 42.059 0.218 0.000 1.204 109 L HN 0.281 nan 8.230 nan 0.000 0.424 110 V N 6.715 126.613 119.914 -0.028 0.000 2.427 110 V HA 0.471 4.598 4.120 0.011 0.000 0.286 110 V C -0.103 175.942 176.094 -0.083 0.000 1.034 110 V CA -0.527 61.745 62.300 -0.046 0.000 0.893 110 V CB 1.683 33.437 31.823 -0.116 0.000 0.982 110 V HN 0.620 nan 8.190 nan 0.000 0.452 111 L N 4.851 126.053 121.223 -0.036 0.000 2.376 111 L HA 0.523 4.870 4.340 0.011 0.000 0.275 111 L C -0.628 176.226 176.870 -0.027 0.000 0.987 111 L CA -0.602 54.198 54.840 -0.066 0.000 0.828 111 L CB 2.213 44.249 42.059 -0.038 0.000 1.249 111 L HN 0.420 nan 8.230 nan 0.000 0.409 112 V N 5.874 125.757 119.914 -0.051 0.000 2.387 112 V HA 0.092 4.218 4.120 0.011 0.000 0.260 112 V C 1.085 177.171 176.094 -0.013 0.000 1.054 112 V CA -0.035 62.257 62.300 -0.013 0.000 0.967 112 V CB 0.918 32.727 31.823 -0.022 0.000 1.036 112 V HN 0.720 nan 8.190 nan 0.000 0.481 113 L N 3.041 124.270 121.223 0.010 0.000 2.446 113 L HA 0.354 4.700 4.340 0.011 0.000 0.219 113 L C 0.924 177.796 176.870 0.003 0.000 1.116 113 L CA 0.727 55.572 54.840 0.007 0.000 0.844 113 L CB 0.160 42.232 42.059 0.021 0.000 0.970 113 L HN 0.721 nan 8.230 nan 0.000 0.457 114 E N -0.835 119.370 120.200 0.008 0.000 2.422 114 E HA 0.437 4.793 4.350 0.011 0.000 0.289 114 E C -0.403 176.204 176.600 0.012 0.000 0.985 114 E CA 0.158 56.561 56.400 0.005 0.000 0.812 114 E CB 1.665 31.367 29.700 0.002 0.000 1.226 114 E HN 0.065 nan 8.360 nan 0.000 0.419 115 G N 2.613 111.418 108.800 0.009 0.000 2.527 115 G HA2 -0.193 3.774 3.960 0.011 0.000 0.227 115 G HA3 -0.193 3.774 3.960 0.011 0.000 0.227 115 G C -0.911 174.001 174.900 0.019 0.000 1.291 115 G CA 0.128 45.237 45.100 0.017 0.000 0.904 115 G HN 0.795 nan 8.290 nan 0.000 0.577 116 Q N -1.253 118.566 119.800 0.032 0.000 2.435 116 Q HA 0.801 5.147 4.340 0.011 0.000 0.282 116 Q C -0.707 175.326 176.000 0.055 0.000 1.020 116 Q CA -0.502 55.321 55.803 0.033 0.000 0.820 116 Q CB 1.936 30.689 28.738 0.025 0.000 1.436 116 Q HN 2.440 nan 8.270 nan 0.000 0.395 117 A N 1.451 124.304 122.820 0.056 0.000 2.587 117 A HA 0.774 5.101 4.320 0.011 0.000 0.293 117 A C -1.530 176.094 177.584 0.067 0.000 1.087 117 A CA -0.833 51.250 52.037 0.077 0.000 0.692 117 A CB 1.533 20.593 19.000 0.099 0.000 1.291 117 A HN 0.669 nan 8.150 nan 0.000 0.407 118 I N 1.232 121.849 120.570 0.078 0.000 2.362 118 I HA 0.444 4.621 4.170 0.011 0.000 0.289 118 I C -0.830 175.316 176.117 0.048 0.000 0.994 118 I CA -0.540 60.796 61.300 0.060 0.000 1.158 118 I CB 1.657 39.695 38.000 0.062 0.000 1.315 118 I HN 0.561 nan 8.210 nan 0.000 0.451 119 L N 8.591 129.834 121.223 0.034 0.000 2.333 119 L HA 0.691 5.038 4.340 0.011 0.000 0.280 119 L C -1.034 175.796 176.870 -0.067 0.000 1.004 119 L CA -0.373 54.468 54.840 0.000 0.000 0.820 119 L CB 1.678 43.754 42.059 0.029 0.000 1.247 119 L HN 0.303 nan 8.230 nan 0.000 0.416 120 V N 6.256 125.995 119.914 -0.292 0.000 2.448 120 V HA 0.482 4.608 4.120 0.011 0.000 0.295 120 V C -0.175 175.785 176.094 -0.224 0.000 1.025 120 V CA -0.567 61.495 62.300 -0.396 0.000 0.859 120 V CB 1.565 32.838 31.823 -0.917 0.000 0.988 120 V HN 0.626 nan 8.190 nan 0.000 0.431 121 L N 5.064 126.258 121.223 -0.048 0.000 2.296 121 L HA 0.603 4.950 4.340 0.011 0.000 0.286 121 L C -0.532 176.367 176.870 0.048 0.000 1.023 121 L CA -0.794 54.076 54.840 0.051 0.000 0.812 121 L CB 1.857 43.980 42.059 0.107 0.000 1.223 121 L HN 0.355 nan 8.230 nan 0.000 0.421 122 V N 3.127 123.091 119.914 0.083 0.000 2.383 122 V HA 0.289 4.416 4.120 0.011 0.000 0.275 122 V C -0.066 176.063 176.094 0.058 0.000 1.036 122 V CA -0.555 61.794 62.300 0.082 0.000 0.889 122 V CB 1.169 33.064 31.823 0.119 0.000 0.985 122 V HN 0.816 nan 8.190 nan 0.000 0.459 123 N N 5.237 123.963 118.700 0.043 0.000 2.459 123 N HA 0.501 5.248 4.740 0.011 0.000 0.288 123 N C -2.145 173.378 175.510 0.022 0.000 1.186 123 N CA -1.599 51.468 53.050 0.028 0.000 0.917 123 N CB 1.079 39.581 38.487 0.025 0.000 1.219 123 N HN 0.242 nan 8.380 nan 0.000 0.525 124 P HA -0.144 nan 4.420 nan 0.000 0.219 124 P C 0.082 177.388 177.300 0.010 0.000 1.146 124 P CA 1.315 64.419 63.100 0.008 0.000 0.808 124 P CB 0.194 31.893 31.700 -0.002 0.000 0.779 125 D N -1.851 118.555 120.400 0.010 0.000 2.369 125 D HA 0.274 4.921 4.640 0.011 0.000 0.211 125 D C 0.911 177.217 176.300 0.011 0.000 1.077 125 D CA 0.266 54.271 54.000 0.009 0.000 0.842 125 D CB 0.268 41.071 40.800 0.005 0.000 0.947 125 D HN 0.107 nan 8.370 nan 0.000 0.509 126 G N -0.181 108.629 108.800 0.016 0.000 2.404 126 G HA2 0.249 4.216 3.960 0.011 0.000 0.253 126 G HA3 0.249 4.216 3.960 0.011 0.000 0.253 126 G C -1.580 173.333 174.900 0.021 0.000 1.253 126 G CA -0.570 44.539 45.100 0.016 0.000 0.917 126 G HN 0.301 nan 8.290 nan 0.000 0.480 127 R N -0.283 120.221 120.500 0.008 0.000 2.629 127 R HA 0.631 4.977 4.340 0.011 0.000 0.266 127 R C -2.283 173.987 176.300 -0.051 0.000 1.051 127 R CA -0.904 55.196 56.100 0.000 0.000 0.895 127 R CB 2.002 32.316 30.300 0.025 0.000 1.246 127 R HN 0.413 nan 8.270 nan 0.000 0.459 128 D N 1.792 122.145 120.400 -0.079 0.000 2.256 128 D HA 0.351 4.998 4.640 0.011 0.000 0.246 128 D C -0.740 175.329 176.300 -0.385 0.000 1.042 128 D CA -0.258 53.600 54.000 -0.237 0.000 0.841 128 D CB 2.549 43.252 40.800 -0.161 0.000 1.223 128 D HN 0.490 nan 8.370 nan 0.000 0.470 129 T N 1.910 116.137 114.554 -0.545 0.000 2.807 129 T HA 0.477 4.834 4.350 0.011 0.000 0.279 129 T C -0.745 173.550 174.700 -0.675 0.000 0.993 129 T CA -0.532 61.307 62.100 -0.436 0.000 0.970 129 T CB 0.724 69.462 68.868 -0.216 0.000 0.950 129 T HN 0.161 nan 8.240 nan 0.000 0.441 130 Y N 0.981 121.248 120.300 -0.054 0.000 2.477 130 Y HA 0.511 5.068 4.550 0.013 0.000 0.347 130 Y C 0.220 176.099 175.900 -0.035 0.000 0.981 130 Y CA -1.199 56.876 58.100 -0.042 0.000 1.033 130 Y CB 1.726 40.153 38.460 -0.054 0.000 1.245 130 Y HN 0.335 nan 8.280 nan 0.000 0.455 131 K N 4.668 125.141 120.400 0.122 0.000 2.240 131 K HA 0.502 4.829 4.320 0.011 0.000 0.271 131 K C -1.664 174.974 176.600 0.063 0.000 1.018 131 K CA -0.226 56.102 56.287 0.069 0.000 0.874 131 K CB 0.434 32.959 32.500 0.041 0.000 1.098 131 K HN 0.801 nan 8.250 nan 0.000 0.458 132 L N 4.162 125.410 121.223 0.041 0.000 2.307 132 L HA 0.395 4.741 4.340 0.011 0.000 0.284 132 L C 0.088 176.956 176.870 -0.003 0.000 1.023 132 L CA -0.831 54.011 54.840 0.004 0.000 0.810 132 L CB 1.602 43.650 42.059 -0.018 0.000 1.231 132 L HN 0.534 nan 8.230 nan 0.000 0.423 133 D N 1.503 121.891 120.400 -0.022 0.000 2.384 133 D HA 0.141 4.788 4.640 0.011 0.000 0.250 133 D C -0.351 175.925 176.300 -0.040 0.000 1.029 133 D CA -0.559 53.428 54.000 -0.022 0.000 0.990 133 D CB 1.638 42.425 40.800 -0.022 0.000 1.175 133 D HN 0.442 nan 8.370 nan 0.000 0.532 134 Q N -0.202 119.578 119.800 -0.033 0.000 2.304 134 Q HA 0.134 4.481 4.340 0.011 0.000 0.315 134 Q C 0.789 176.747 176.000 -0.070 0.000 1.075 134 Q CA 1.133 56.911 55.803 -0.042 0.000 0.988 134 Q CB 0.263 28.982 28.738 -0.032 0.000 1.146 134 Q HN 0.832 nan 8.270 nan 0.000 0.383 135 G N 3.606 112.356 108.800 -0.083 0.000 2.199 135 G HA2 -0.213 3.754 3.960 0.011 0.000 0.254 135 G HA3 -0.213 3.754 3.960 0.011 0.000 0.254 135 G C -0.287 174.518 174.900 -0.159 0.000 0.982 135 G CA 0.148 45.179 45.100 -0.115 0.000 0.632 135 G HN 0.676 nan 8.290 nan 0.000 0.529 136 D N 1.132 121.436 120.400 -0.160 0.000 2.341 136 D HA 0.670 5.317 4.640 0.011 0.000 0.245 136 D C 0.510 176.605 176.300 -0.341 0.000 1.106 136 D CA 1.108 54.967 54.000 -0.234 0.000 0.905 136 D CB 1.463 42.166 40.800 -0.163 0.000 1.202 136 D HN 0.851 nan 8.370 nan 0.000 0.426 137 A N 1.906 124.352 122.820 -0.624 0.000 2.435 137 A HA 0.787 5.114 4.320 0.011 0.000 0.304 137 A C -1.011 176.114 177.584 -0.765 0.000 1.064 137 A CA -0.621 50.982 52.037 -0.724 0.000 0.727 137 A CB 1.265 19.680 19.000 -0.975 0.000 1.284 137 A HN 0.533 nan 8.150 nan 0.000 0.415 138 I N 0.369 120.699 120.570 -0.399 0.000 2.775 138 I HA 0.434 4.611 4.170 0.011 0.000 0.295 138 I C -0.849 175.195 176.117 -0.121 0.000 1.287 138 I CA -0.489 60.671 61.300 -0.233 0.000 1.029 138 I CB 1.978 39.793 38.000 -0.308 0.000 1.282 138 I HN 0.716 nan 8.210 nan 0.000 0.426 139 K N 7.464 127.843 120.400 -0.035 0.000 2.201 139 K HA 0.601 4.928 4.320 0.011 0.000 0.278 139 K C -1.484 175.068 176.600 -0.080 0.000 1.027 139 K CA -0.420 55.860 56.287 -0.012 0.000 0.909 139 K CB 0.900 33.430 32.500 0.050 0.000 1.062 139 K HN 0.568 nan 8.250 nan 0.000 0.465 140 I N 4.780 125.293 120.570 -0.094 0.000 2.382 140 I HA 0.129 4.306 4.170 0.011 0.000 0.285 140 I C 0.056 176.160 176.117 -0.022 0.000 1.007 140 I CA -0.735 60.486 61.300 -0.133 0.000 1.142 140 I CB 1.729 39.530 38.000 -0.332 0.000 1.289 140 I HN 0.566 nan 8.210 nan 0.000 0.453 141 Q N 4.120 123.926 119.800 0.011 0.000 2.337 141 Q HA 0.326 4.673 4.340 0.011 0.000 0.270 141 Q C 0.353 176.418 176.000 0.108 0.000 1.002 141 Q CA -0.427 55.414 55.803 0.063 0.000 0.888 141 Q CB 1.205 29.969 28.738 0.043 0.000 1.222 141 Q HN 0.775 nan 8.270 nan 0.000 0.400 142 A N 1.613 124.540 122.820 0.178 0.000 2.561 142 A HA 0.322 4.649 4.320 0.011 0.000 0.234 142 A C 1.239 178.927 177.584 0.173 0.000 1.055 142 A CA 0.818 52.984 52.037 0.215 0.000 0.756 142 A CB -0.403 18.815 19.000 0.363 0.000 0.986 142 A HN 1.048 nan 8.150 nan 0.000 0.505 143 G N 1.343 110.250 108.800 0.178 0.000 2.199 143 G HA2 -0.207 3.760 3.960 0.011 0.000 0.254 143 G HA3 -0.207 3.760 3.960 0.011 0.000 0.254 143 G C 0.424 175.342 174.900 0.030 0.000 0.982 143 G CA 0.545 45.703 45.100 0.096 0.000 0.632 143 G HN 1.286 nan 8.290 nan 0.000 0.529 144 T N 3.924 118.544 114.554 0.110 0.000 2.729 144 T HA 0.515 4.872 4.350 0.011 0.000 0.296 144 T C -2.234 172.570 174.700 0.173 0.000 0.928 144 T CA -0.623 61.542 62.100 0.108 0.000 1.045 144 T CB 1.850 70.788 68.868 0.116 0.000 0.902 144 T HN 0.148 nan 8.240 nan 0.000 0.500 145 P HA 0.423 nan 4.420 nan 0.000 0.275 145 P C -0.838 176.536 177.300 0.123 0.000 1.227 145 P CA -0.414 62.719 63.100 0.055 0.000 0.781 145 P CB 0.269 32.007 31.700 0.063 0.000 0.906 146 F N 1.006 120.889 119.950 -0.111 0.000 2.668 146 F HA 0.745 5.278 4.527 0.010 0.000 0.309 146 F C -1.692 174.118 175.800 0.017 0.000 1.117 146 F CA -1.568 56.372 58.000 -0.101 0.000 0.951 146 F CB 1.014 39.916 39.000 -0.163 0.000 1.323 146 F HN 0.345 nan 8.300 nan 0.000 0.451 147 Y N 1.041 121.458 120.300 0.195 0.000 2.576 147 Y HA 0.873 5.430 4.550 0.011 0.000 0.346 147 Y C -2.086 173.964 175.900 0.251 0.000 1.018 147 Y CA -1.916 56.274 58.100 0.150 0.000 1.050 147 Y CB 1.440 39.956 38.460 0.093 0.000 1.280 147 Y HN 0.824 nan 8.280 nan 0.000 0.474 148 L N 3.096 124.537 121.223 0.363 0.000 2.365 148 L HA 0.703 5.050 4.340 0.011 0.000 0.273 148 L C -1.249 175.783 176.870 0.272 0.000 1.000 148 L CA -1.056 53.939 54.840 0.258 0.000 0.819 148 L CB 1.710 43.894 42.059 0.208 0.000 1.284 148 L HN 0.754 nan 8.230 nan 0.000 0.418 149 I N 3.415 124.118 120.570 0.222 0.000 2.545 149 I HA 0.405 4.582 4.170 0.011 0.000 0.292 149 I C -0.639 175.576 176.117 0.163 0.000 1.040 149 I CA -0.666 60.753 61.300 0.198 0.000 1.068 149 I CB 2.046 40.154 38.000 0.181 0.000 1.251 149 I HN 0.527 nan 8.210 nan 0.000 0.424 150 N N 7.687 126.477 118.700 0.150 0.000 2.546 150 N HA 0.344 5.091 4.740 0.011 0.000 0.238 150 N C -2.002 173.560 175.510 0.087 0.000 0.984 150 N CA -2.467 50.653 53.050 0.117 0.000 0.935 150 N CB 1.416 39.970 38.487 0.112 0.000 1.122 150 N HN 0.243 nan 8.380 nan 0.000 0.510 151 P HA -0.016 nan 4.420 nan 0.000 0.227 151 P C 0.060 177.387 177.300 0.045 0.000 1.161 151 P CA 0.363 63.498 63.100 0.058 0.000 0.788 151 P CB 0.385 32.117 31.700 0.054 0.000 0.822 152 D N 0.533 120.959 120.400 0.043 0.000 2.443 152 D HA -0.029 4.618 4.640 0.011 0.000 0.234 152 D C 0.693 177.013 176.300 0.033 0.000 1.172 152 D CA 0.517 54.537 54.000 0.034 0.000 0.878 152 D CB 0.594 41.412 40.800 0.031 0.000 1.204 152 D HN 0.081 nan 8.370 nan 0.000 0.453 153 N N 1.318 120.034 118.700 0.026 0.000 2.250 153 N HA 0.005 4.752 4.740 0.011 0.000 0.190 153 N C 0.334 175.858 175.510 0.023 0.000 1.116 153 N CA 0.073 53.138 53.050 0.025 0.000 0.881 153 N CB 0.419 38.919 38.487 0.021 0.000 1.006 153 N HN 0.365 nan 8.380 nan 0.000 0.491 154 N N -0.614 118.098 118.700 0.020 0.000 2.266 154 N HA 0.047 4.794 4.740 0.011 0.000 0.217 154 N C -0.531 174.988 175.510 0.014 0.000 1.211 154 N CA 0.004 53.063 53.050 0.016 0.000 0.881 154 N CB 0.805 39.299 38.487 0.012 0.000 1.153 154 N HN -0.080 nan 8.380 nan 0.000 0.489 155 Q N 1.133 120.942 119.800 0.016 0.000 2.282 155 Q HA 0.373 4.720 4.340 0.011 0.000 0.260 155 Q C -1.143 174.866 176.000 0.015 0.000 0.964 155 Q CA -0.561 55.250 55.803 0.013 0.000 0.880 155 Q CB 0.748 29.494 28.738 0.012 0.000 1.286 155 Q HN 0.068 nan 8.270 nan 0.000 0.445 156 N N 1.489 120.193 118.700 0.007 0.000 2.503 156 N HA 0.244 4.991 4.740 0.011 0.000 0.267 156 N C -0.994 174.519 175.510 0.004 0.000 1.214 156 N CA -0.342 52.708 53.050 -0.000 0.000 0.959 156 N CB 0.482 38.959 38.487 -0.016 0.000 1.142 156 N HN 0.465 nan 8.380 nan 0.000 0.455 157 L N 1.464 122.688 121.223 0.002 0.000 2.322 157 L HA 0.494 4.841 4.340 0.011 0.000 0.281 157 L C -0.562 176.307 176.870 -0.002 0.000 1.014 157 L CA -0.299 54.556 54.840 0.026 0.000 0.815 157 L CB 0.751 42.858 42.059 0.079 0.000 1.247 157 L HN 0.421 nan 8.230 nan 0.000 0.421 158 R N 5.687 126.201 120.500 0.024 0.000 2.476 158 R HA 0.671 5.018 4.340 0.011 0.000 0.305 158 R C -1.293 175.053 176.300 0.075 0.000 0.965 158 R CA -0.540 55.573 56.100 0.021 0.000 0.867 158 R CB 1.792 32.090 30.300 -0.003 0.000 1.176 158 R HN 0.662 nan 8.270 nan 0.000 0.447 159 I N 3.177 123.833 120.570 0.143 0.000 2.646 159 I HA 0.360 4.537 4.170 0.011 0.000 0.299 159 I C -1.171 175.043 176.117 0.161 0.000 1.036 159 I CA -1.188 60.210 61.300 0.163 0.000 1.074 159 I CB 2.203 40.351 38.000 0.248 0.000 1.258 159 I HN 0.304 nan 8.210 nan 0.000 0.430 160 L N 6.607 127.907 121.223 0.128 0.000 2.313 160 L HA 0.494 4.841 4.340 0.011 0.000 0.283 160 L C -1.033 175.936 176.870 0.166 0.000 1.013 160 L CA -0.254 54.679 54.840 0.155 0.000 0.816 160 L CB 0.984 43.123 42.059 0.133 0.000 1.236 160 L HN 0.409 nan 8.230 nan 0.000 0.419 161 K N 5.617 126.140 120.400 0.205 0.000 2.307 161 K HA 0.352 4.678 4.320 0.011 0.000 0.263 161 K C -1.488 175.269 176.600 0.262 0.000 0.973 161 K CA -0.487 55.917 56.287 0.195 0.000 0.846 161 K CB 1.840 34.442 32.500 0.170 0.000 1.100 161 K HN 0.435 nan 8.250 nan 0.000 0.438 162 F N 2.515 122.523 119.950 0.096 0.000 2.388 162 F HA 0.411 4.943 4.527 0.009 0.000 0.358 162 F C -0.484 175.401 175.800 0.140 0.000 1.122 162 F CA -0.705 57.366 58.000 0.119 0.000 1.056 162 F CB 0.908 39.961 39.000 0.087 0.000 1.155 162 F HN 0.557 nan 8.300 nan 0.000 0.461 163 A N 6.908 129.585 122.820 -0.239 0.000 2.292 163 A HA 0.708 5.035 4.320 0.011 0.000 0.319 163 A C -1.012 176.482 177.584 -0.150 0.000 1.206 163 A CA -0.550 51.416 52.037 -0.118 0.000 0.835 163 A CB 0.288 19.250 19.000 -0.063 0.000 1.164 163 A HN 0.654 nan 8.150 nan 0.000 0.505 164 I N 2.753 123.343 120.570 0.035 0.000 2.330 164 I HA 0.286 4.462 4.170 0.011 0.000 0.286 164 I C 0.874 177.024 176.117 0.055 0.000 1.025 164 I CA 0.189 61.546 61.300 0.095 0.000 1.197 164 I CB 1.715 39.873 38.000 0.264 0.000 1.358 164 I HN 0.691 nan 8.210 nan 0.000 0.467 165 T N 2.519 117.024 114.554 -0.082 0.000 2.909 165 T HA 0.597 4.954 4.350 0.011 0.000 0.286 165 T C 0.334 175.023 174.700 -0.019 0.000 1.002 165 T CA -0.279 61.743 62.100 -0.129 0.000 1.074 165 T CB 1.142 69.907 68.868 -0.173 0.000 0.984 165 T HN 0.525 nan 8.240 nan 0.000 0.495 166 F N -0.389 119.530 119.950 -0.052 0.000 2.897 166 F HA 0.433 4.958 4.527 -0.003 0.000 0.377 166 F C 1.829 177.615 175.800 -0.023 0.000 0.917 166 F CA -0.816 57.159 58.000 -0.041 0.000 1.079 166 F CB -0.076 38.909 39.000 -0.025 0.000 1.068 166 F HN 0.591 nan 8.300 nan 0.000 0.581 167 R N 1.645 121.878 120.500 -0.445 0.000 2.056 167 R HA 0.181 4.528 4.340 0.011 0.000 0.227 167 R C 0.431 176.674 176.300 -0.094 0.000 1.149 167 R CA 0.981 56.961 56.100 -0.200 0.000 0.937 167 R CB 0.046 30.166 30.300 -0.301 0.000 0.835 167 R HN 0.251 nan 8.270 nan 0.000 0.430 168 R N 1.222 121.643 120.500 -0.132 0.000 2.412 168 R HA 0.349 4.695 4.340 0.011 0.000 0.304 168 R C -2.567 173.679 176.300 -0.090 0.000 1.066 168 R CA -2.372 53.681 56.100 -0.079 0.000 0.923 168 R CB 1.820 32.080 30.300 -0.068 0.000 1.156 168 R HN 0.115 nan 8.270 nan 0.000 0.513 169 P HA -0.058 nan 4.420 nan 0.000 0.259 169 P C 0.543 177.796 177.300 -0.078 0.000 1.163 169 P CA 1.401 64.457 63.100 -0.074 0.000 0.760 169 P CB 0.698 32.370 31.700 -0.048 0.000 0.762 170 G N 1.961 110.701 108.800 -0.101 0.000 2.205 170 G HA2 -0.225 3.742 3.960 0.011 0.000 0.261 170 G HA3 -0.225 3.742 3.960 0.011 0.000 0.261 170 G C 0.273 175.120 174.900 -0.088 0.000 0.980 170 G CA 0.292 45.341 45.100 -0.085 0.000 0.632 170 G HN 0.604 nan 8.290 nan 0.000 0.533 171 T N 0.461 114.959 114.554 -0.094 0.000 2.859 171 T HA 0.633 4.990 4.350 0.011 0.000 0.281 171 T C -0.288 174.351 174.700 -0.101 0.000 1.005 171 T CA -0.269 61.777 62.100 -0.089 0.000 1.025 171 T CB 2.679 71.500 68.868 -0.078 0.000 0.977 171 T HN 0.606 nan 8.240 nan 0.000 0.458 172 V N 3.343 123.208 119.914 -0.082 0.000 2.577 172 V HA 0.518 4.645 4.120 0.011 0.000 0.303 172 V C -0.603 175.454 176.094 -0.062 0.000 1.042 172 V CA -0.862 61.397 62.300 -0.069 0.000 0.872 172 V CB 2.001 33.798 31.823 -0.044 0.000 0.998 172 V HN 0.798 nan 8.190 nan 0.000 0.423 173 E N 2.397 122.561 120.200 -0.060 0.000 2.266 173 E HA 0.524 4.881 4.350 0.011 0.000 0.268 173 E C -1.663 174.875 176.600 -0.103 0.000 0.879 173 E CA -0.731 55.594 56.400 -0.125 0.000 0.762 173 E CB 2.970 32.552 29.700 -0.196 0.000 1.199 173 E HN 0.596 nan 8.360 nan 0.000 0.422 174 D N 1.635 121.930 120.400 -0.175 0.000 2.375 174 D HA 0.346 4.993 4.640 0.011 0.000 0.247 174 D C -0.809 175.314 176.300 -0.295 0.000 1.061 174 D CA -0.369 53.552 54.000 -0.130 0.000 0.834 174 D CB 1.006 41.784 40.800 -0.037 0.000 1.247 174 D HN 0.186 nan 8.370 nan 0.000 0.489 175 F N 2.058 121.744 119.950 -0.440 0.000 2.332 175 F HA 0.341 4.873 4.527 0.009 0.000 0.368 175 F C 0.166 175.907 175.800 -0.099 0.000 1.110 175 F CA -0.733 57.062 58.000 -0.342 0.000 1.087 175 F CB 0.436 38.934 39.000 -0.836 0.000 1.235 175 F HN 0.139 nan 8.300 nan 0.000 0.470 176 F N 3.576 123.676 119.950 0.250 0.000 2.410 176 F HA 0.240 4.774 4.527 0.012 0.000 0.348 176 F C 1.320 177.303 175.800 0.306 0.000 1.106 176 F CA -0.309 57.826 58.000 0.224 0.000 1.163 176 F CB 1.060 40.063 39.000 0.005 0.000 1.129 176 F HN 0.438 nan 8.300 nan 0.000 0.516 177 L N 1.500 122.930 121.223 0.345 0.000 2.291 177 L HA -0.048 4.299 4.340 0.011 0.000 0.214 177 L C 0.705 177.581 176.870 0.010 0.000 1.120 177 L CA 0.618 55.507 54.840 0.081 0.000 0.799 177 L CB -0.307 41.803 42.059 0.084 0.000 0.925 177 L HN 0.586 nan 8.230 nan 0.000 0.446 178 S N -1.407 114.358 115.700 0.109 0.000 2.525 178 S HA 0.370 4.846 4.470 0.011 0.000 0.290 178 S C 0.011 174.620 174.600 0.016 0.000 1.152 178 S CA -0.766 57.455 58.200 0.034 0.000 1.072 178 S CB 1.834 65.048 63.200 0.024 0.000 1.027 178 S HN 0.005 nan 8.310 nan 0.000 0.500 179 S N 2.654 118.346 115.700 -0.013 0.000 2.499 179 S HA 0.599 5.076 4.470 0.011 0.000 0.275 179 S C 0.613 175.197 174.600 -0.026 0.000 1.257 179 S CA -0.620 57.572 58.200 -0.013 0.000 1.050 179 S CB 0.473 63.667 63.200 -0.011 0.000 0.937 179 S HN 0.955 nan 8.310 nan 0.000 0.490 180 T N 0.272 114.805 114.554 -0.035 0.000 2.742 180 T HA 0.472 4.829 4.350 0.011 0.000 0.282 180 T C 0.729 175.422 174.700 -0.011 0.000 1.025 180 T CA -1.073 61.007 62.100 -0.034 0.000 1.020 180 T CB 0.984 69.804 68.868 -0.080 0.000 1.317 180 T HN 0.331 nan 8.240 nan 0.000 0.538 181 K N -0.083 120.323 120.400 0.011 0.000 2.147 181 K HA -0.099 4.228 4.320 0.011 0.000 0.205 181 K C 2.504 179.115 176.600 0.018 0.000 1.049 181 K CA 1.355 57.653 56.287 0.017 0.000 0.936 181 K CB -0.189 32.327 32.500 0.027 0.000 0.722 181 K HN 0.594 nan 8.250 nan 0.000 0.446 182 R N 0.601 121.119 120.500 0.029 0.000 2.070 182 R HA -0.088 4.259 4.340 0.011 0.000 0.232 182 R C -0.025 176.268 176.300 -0.011 0.000 1.138 182 R CA 1.171 57.287 56.100 0.026 0.000 0.936 182 R CB 0.007 30.335 30.300 0.047 0.000 0.839 182 R HN 0.066 nan 8.270 nan 0.000 0.429 183 L N 0.375 121.577 121.223 -0.035 0.000 2.549 183 L HA 0.488 4.835 4.340 0.011 0.000 0.259 183 L C -2.753 174.114 176.870 -0.004 0.000 0.934 183 L CA -2.613 52.215 54.840 -0.019 0.000 0.865 183 L CB 2.514 44.559 42.059 -0.024 0.000 1.352 183 L HN 0.071 nan 8.230 nan 0.000 0.410 184 P HA 0.139 nan 4.420 nan 0.000 0.272 184 P C -0.465 176.864 177.300 0.048 0.000 1.240 184 P CA -0.208 62.906 63.100 0.024 0.000 0.791 184 P CB 0.737 32.454 31.700 0.029 0.000 0.978 185 S N 0.563 116.278 115.700 0.025 0.000 2.558 185 S HA -0.066 4.411 4.470 0.011 0.000 0.287 185 S C 1.115 175.744 174.600 0.049 0.000 1.321 185 S CA -0.180 58.017 58.200 -0.005 0.000 1.048 185 S CB -0.382 62.768 63.200 -0.083 0.000 0.844 185 S HN 0.451 nan 8.310 nan 0.000 0.512 186 Y N 3.147 123.536 120.300 0.148 0.000 2.509 186 Y HA 0.184 4.742 4.550 0.014 0.000 0.293 186 Y C 1.513 177.500 175.900 0.145 0.000 1.133 186 Y CA 0.488 58.672 58.100 0.140 0.000 1.283 186 Y CB -0.521 38.082 38.460 0.238 0.000 1.001 186 Y HN 0.522 nan 8.280 nan 0.000 0.555 187 L N 0.712 121.897 121.223 -0.063 0.000 2.275 187 L HA -0.139 4.208 4.340 0.011 0.000 0.215 187 L C 2.489 179.513 176.870 0.256 0.000 1.119 187 L CA 1.334 56.291 54.840 0.195 0.000 0.790 187 L CB -0.550 41.538 42.059 0.048 0.000 0.919 187 L HN 0.476 nan 8.230 nan 0.000 0.443 188 S N -0.438 115.341 115.700 0.132 0.000 2.515 188 S HA -0.029 4.448 4.470 0.011 0.000 0.231 188 S C 1.934 176.618 174.600 0.139 0.000 0.987 188 S CA 0.593 58.881 58.200 0.146 0.000 0.936 188 S CB -0.117 63.138 63.200 0.091 0.000 0.766 188 S HN 0.333 nan 8.310 nan 0.000 0.528 189 A N 0.475 123.342 122.820 0.078 0.000 2.119 189 A HA 0.379 4.706 4.320 0.011 0.000 0.216 189 A C 0.457 177.996 177.584 -0.074 0.000 1.152 189 A CA -0.046 51.973 52.037 -0.030 0.000 0.708 189 A CB -0.519 18.418 19.000 -0.106 0.000 0.805 189 A HN 0.459 nan 8.150 nan 0.000 0.460 190 F N 1.415 121.444 119.950 0.131 0.000 2.459 190 F HA 0.281 4.814 4.527 0.011 0.000 0.346 190 F C 1.494 177.349 175.800 0.092 0.000 1.128 190 F CA -0.060 58.007 58.000 0.111 0.000 1.268 190 F CB 0.721 39.842 39.000 0.201 0.000 1.161 190 F HN 0.160 nan 8.300 nan 0.000 0.583 191 S N 2.644 118.471 115.700 0.211 0.000 2.579 191 S HA 0.073 4.550 4.470 0.011 0.000 0.275 191 S C 1.284 176.014 174.600 0.216 0.000 1.345 191 S CA -0.605 57.658 58.200 0.105 0.000 1.031 191 S CB 0.854 64.019 63.200 -0.058 0.000 0.892 191 S HN 0.831 nan 8.310 nan 0.000 0.529 192 K N 2.083 122.544 120.400 0.101 0.000 2.074 192 K HA -0.228 4.098 4.320 0.011 0.000 0.209 192 K C 1.571 178.291 176.600 0.200 0.000 1.048 192 K CA 1.898 58.236 56.287 0.086 0.000 0.926 192 K CB -0.461 31.879 32.500 -0.266 0.000 0.713 192 K HN 0.759 nan 8.250 nan 0.000 0.444 193 N N -0.120 118.690 118.700 0.184 0.000 2.166 193 N HA -0.148 4.599 4.740 0.011 0.000 0.186 193 N C 1.803 177.491 175.510 0.297 0.000 1.019 193 N CA 1.149 54.330 53.050 0.219 0.000 0.856 193 N CB -0.254 38.363 38.487 0.217 0.000 0.993 193 N HN 0.142 nan 8.380 nan 0.000 0.426 194 F N 1.760 121.755 119.950 0.076 0.000 2.186 194 F HA 0.042 4.575 4.527 0.011 0.000 0.299 194 F C 2.357 178.161 175.800 0.007 0.000 1.090 194 F CA 0.450 58.468 58.000 0.029 0.000 1.307 194 F CB -0.678 38.360 39.000 0.063 0.000 1.019 194 F HN -0.065 nan 8.300 nan 0.000 0.489 195 L N -0.466 120.946 121.223 0.315 0.000 2.027 195 L HA -0.205 4.142 4.340 0.011 0.000 0.206 195 L C 2.341 179.366 176.870 0.258 0.000 1.074 195 L CA 1.477 56.498 54.840 0.302 0.000 0.745 195 L CB -0.633 41.682 42.059 0.426 0.000 0.898 195 L HN 0.131 nan 8.230 nan 0.000 0.433 196 E N 0.015 120.359 120.200 0.241 0.000 2.077 196 E HA -0.217 4.140 4.350 0.011 0.000 0.193 196 E C 2.248 178.900 176.600 0.086 0.000 0.989 196 E CA 1.178 57.685 56.400 0.179 0.000 0.800 196 E CB -0.145 29.657 29.700 0.169 0.000 0.746 196 E HN 0.506 nan 8.360 nan 0.000 0.452 197 A N 0.979 123.814 122.820 0.024 0.000 1.929 197 A HA -0.121 4.206 4.320 0.011 0.000 0.216 197 A C 2.350 179.862 177.584 -0.120 0.000 1.176 197 A CA 1.287 53.290 52.037 -0.057 0.000 0.628 197 A CB -0.307 18.623 19.000 -0.117 0.000 0.816 197 A HN 0.088 nan 8.150 nan 0.000 0.444 198 S N -1.096 114.488 115.700 -0.194 0.000 2.353 198 S HA -0.157 4.320 4.470 0.011 0.000 0.222 198 S C 1.581 175.934 174.600 -0.411 0.000 1.035 198 S CA 1.725 59.692 58.200 -0.387 0.000 1.025 198 S CB -0.506 62.331 63.200 -0.605 0.000 0.902 198 S HN 0.694 nan 8.310 nan 0.000 0.440 199 Y N 0.879 121.155 120.300 -0.040 0.000 2.466 199 Y HA 0.228 4.784 4.550 0.011 0.000 0.272 199 Y C 0.659 176.544 175.900 -0.025 0.000 1.169 199 Y CA -0.348 57.733 58.100 -0.033 0.000 1.285 199 Y CB -0.176 38.266 38.460 -0.029 0.000 1.078 199 Y HN 0.114 nan 8.280 nan 0.000 0.523 200 D N 0.729 121.178 120.400 0.082 0.000 2.699 200 D HA -0.177 4.470 4.640 0.011 0.000 0.239 200 D C -1.015 175.325 176.300 0.067 0.000 1.136 200 D CA 0.850 54.880 54.000 0.050 0.000 0.668 200 D CB -0.968 39.846 40.800 0.024 0.000 1.060 200 D HN 0.235 nan 8.370 nan 0.000 0.429 201 S N -0.220 115.533 115.700 0.089 0.000 2.550 201 S HA 0.667 5.144 4.470 0.011 0.000 0.270 201 S C -2.728 171.917 174.600 0.076 0.000 1.145 201 S CA -1.289 56.950 58.200 0.065 0.000 0.852 201 S CB 2.666 65.893 63.200 0.045 0.000 1.119 201 S HN 0.056 nan 8.310 nan 0.000 0.465 202 P HA 0.023 nan 4.420 nan 0.000 0.267 202 P C 0.061 177.421 177.300 0.100 0.000 1.200 202 P CA -0.129 63.024 63.100 0.087 0.000 0.772 202 P CB 0.385 32.121 31.700 0.061 0.000 0.855 203 Y N 2.448 122.774 120.300 0.042 0.000 2.207 203 Y HA -0.261 4.295 4.550 0.011 0.000 0.287 203 Y C 1.895 177.811 175.900 0.025 0.000 1.156 203 Y CA 1.964 60.092 58.100 0.045 0.000 1.182 203 Y CB -0.395 38.097 38.460 0.052 0.000 0.979 203 Y HN 0.280 nan 8.280 nan 0.000 0.521 204 D N 0.157 120.616 120.400 0.099 0.000 2.149 204 D HA -0.190 4.457 4.640 0.011 0.000 0.198 204 D C 2.006 178.252 176.300 -0.092 0.000 0.990 204 D CA 1.574 55.586 54.000 0.019 0.000 0.839 204 D CB -0.158 40.678 40.800 0.060 0.000 0.948 204 D HN 0.533 nan 8.370 nan 0.000 0.460 205 E N 0.020 120.173 120.200 -0.078 0.000 2.031 205 E HA -0.109 4.247 4.350 0.011 0.000 0.193 205 E C 2.314 178.811 176.600 -0.172 0.000 0.994 205 E CA 0.643 56.985 56.400 -0.096 0.000 0.800 205 E CB -0.021 29.643 29.700 -0.060 0.000 0.752 205 E HN 0.233 nan 8.360 nan 0.000 0.447 206 I N 0.760 121.189 120.570 -0.235 0.000 2.127 206 I HA -0.298 3.879 4.170 0.011 0.000 0.241 206 I C 2.634 178.522 176.117 -0.381 0.000 1.075 206 I CA 1.595 62.699 61.300 -0.327 0.000 1.334 206 I CB -0.381 37.422 38.000 -0.328 0.000 1.040 206 I HN 0.248 nan 8.210 nan 0.000 0.405 207 E N 0.808 120.685 120.200 -0.538 0.000 2.077 207 E HA -0.291 4.066 4.350 0.011 0.000 0.193 207 E C 2.220 178.698 176.600 -0.204 0.000 0.989 207 E CA 1.390 57.542 56.400 -0.414 0.000 0.800 207 E CB -0.010 29.428 29.700 -0.438 0.000 0.746 207 E HN 0.501 nan 8.360 nan 0.000 0.452 208 Q N -0.631 119.070 119.800 -0.165 0.000 2.123 208 Q HA -0.083 4.264 4.340 0.011 0.000 0.199 208 Q C 1.971 177.908 176.000 -0.105 0.000 0.966 208 Q CA 1.932 57.673 55.803 -0.102 0.000 0.845 208 Q CB 0.286 28.980 28.738 -0.073 0.000 0.907 208 Q HN 0.329 nan 8.270 nan 0.000 0.439 209 T N 0.042 114.515 114.554 -0.135 0.000 2.852 209 T HA 0.055 4.412 4.350 0.011 0.000 0.256 209 T C 1.721 176.335 174.700 -0.143 0.000 1.038 209 T CA 0.652 62.673 62.100 -0.131 0.000 1.141 209 T CB 0.093 68.872 68.868 -0.148 0.000 0.869 209 T HN 0.124 nan 8.240 nan 0.000 0.439 210 L N -0.152 120.961 121.223 -0.183 0.000 2.349 210 L HA 0.327 4.674 4.340 0.011 0.000 0.200 210 L C 2.288 179.079 176.870 -0.130 0.000 1.064 210 L CA 0.433 55.169 54.840 -0.175 0.000 0.821 210 L CB -0.417 41.492 42.059 -0.250 0.000 1.027 210 L HN 0.136 nan 8.230 nan 0.000 0.476 211 L N -0.499 120.644 121.223 -0.132 0.000 2.131 211 L HA 0.009 4.356 4.340 0.011 0.000 0.206 211 L C 1.052 177.892 176.870 -0.050 0.000 1.087 211 L CA 0.334 55.126 54.840 -0.080 0.000 0.767 211 L CB -0.426 41.592 42.059 -0.069 0.000 0.917 211 L HN 0.222 nan 8.230 nan 0.000 0.441 212 Q N 1.578 121.344 119.800 -0.057 0.000 2.315 212 Q HA -0.057 4.290 4.340 0.011 0.000 0.289 212 Q C 0.194 176.177 176.000 -0.027 0.000 1.044 212 Q CA 0.315 56.099 55.803 -0.032 0.000 0.920 212 Q CB 0.465 29.182 28.738 -0.034 0.000 1.214 212 Q HN 0.153 nan 8.270 nan 0.000 0.392 213 E N 2.424 122.616 120.200 -0.014 0.000 2.351 213 E HA -0.119 4.238 4.350 0.011 0.000 0.266 213 E C 0.029 176.620 176.600 -0.014 0.000 1.031 213 E CA 0.197 56.590 56.400 -0.013 0.000 0.911 213 E CB 0.620 30.318 29.700 -0.004 0.000 0.986 213 E HN 0.659 nan 8.360 nan 0.000 0.446 214 E N 3.255 123.444 120.200 -0.018 0.000 2.329 214 E HA -0.006 4.351 4.350 0.011 0.000 0.189 214 E C -0.018 176.577 176.600 -0.008 0.000 0.997 214 E CA -0.300 56.090 56.400 -0.016 0.000 1.062 214 E CB 0.286 29.971 29.700 -0.025 0.000 1.260 214 E HN 0.518 nan 8.360 nan 0.000 0.490 215 Q N 1.111 120.904 119.800 -0.012 0.000 2.535 215 Q HA -0.050 4.297 4.340 0.011 0.000 0.228 215 Q C 0.827 176.836 176.000 0.014 0.000 1.062 215 Q CA 0.448 56.251 55.803 -0.001 0.000 0.967 215 Q CB 0.876 29.605 28.738 -0.016 0.000 1.273 215 Q HN 0.379 nan 8.270 nan 0.000 0.554 216 E N 0.188 120.415 120.200 0.046 0.000 2.166 216 E HA 0.036 4.393 4.350 0.011 0.000 0.192 216 E C 0.198 176.866 176.600 0.113 0.000 0.967 216 E CA 0.945 57.385 56.400 0.067 0.000 0.840 216 E CB 0.372 30.118 29.700 0.077 0.000 0.795 216 E HN 0.620 nan 8.360 nan 0.000 0.470 217 G N -0.077 108.817 108.800 0.157 0.000 2.949 217 G HA2 0.384 4.351 3.960 0.011 0.000 0.285 217 G HA3 0.384 4.351 3.960 0.011 0.000 0.285 217 G C 0.420 175.212 174.900 -0.179 0.000 1.395 217 G CA 0.071 45.305 45.100 0.223 0.000 0.901 217 G HN 0.064 nan 8.290 nan 0.000 0.519 218 V N -2.131 117.308 119.914 -0.791 0.000 3.541 218 V HA 0.426 4.552 4.120 0.011 0.000 0.267 218 V C 0.689 176.603 176.094 -0.299 0.000 1.213 218 V CA 0.370 62.265 62.300 -0.676 0.000 1.149 218 V CB -0.902 30.179 31.823 -1.236 0.000 0.822 218 V HN 0.374 nan 8.190 nan 0.000 0.462 219 I N 2.841 123.340 120.570 -0.119 0.000 2.330 219 I HA 0.523 4.699 4.170 0.011 0.000 0.289 219 I C -0.437 175.743 176.117 0.104 0.000 1.001 219 I CA -0.810 60.564 61.300 0.123 0.000 1.193 219 I CB 1.725 39.923 38.000 0.330 0.000 1.345 219 I HN 0.152 nan 8.210 nan 0.000 0.461 220 V N 3.253 123.160 119.914 -0.011 0.000 2.715 220 V HA 0.553 4.679 4.120 0.011 0.000 0.310 220 V C -0.118 175.788 176.094 -0.313 0.000 1.054 220 V CA -1.033 61.177 62.300 -0.150 0.000 0.928 220 V CB 1.917 33.694 31.823 -0.075 0.000 1.007 220 V HN 0.513 nan 8.190 nan 0.000 0.437 221 K N 4.259 124.310 120.400 -0.581 0.000 2.416 221 K HA 0.307 4.633 4.320 0.011 0.000 0.283 221 K C -0.279 176.222 176.600 -0.165 0.000 1.037 221 K CA 0.062 56.096 56.287 -0.421 0.000 0.995 221 K CB 0.940 33.240 32.500 -0.334 0.000 0.938 221 K HN 1.019 nan 8.250 nan 0.000 0.475 222 M N 5.699 125.248 119.600 -0.085 0.000 2.129 222 M HA 0.373 4.860 4.480 0.011 0.000 0.348 222 M C -2.055 174.235 176.300 -0.017 0.000 1.116 222 M CA -1.397 53.880 55.300 -0.037 0.000 1.022 222 M CB 1.249 33.846 32.600 -0.006 0.000 1.599 222 M HN 0.220 nan 8.290 nan 0.000 0.449 247 K N -0.326 120.037 120.400 -0.061 0.000 2.556 247 K HA 0.652 4.979 4.320 0.011 0.000 0.274 247 K C -3.288 173.270 176.600 -0.069 0.000 0.966 247 K CA -1.785 54.430 56.287 -0.119 0.000 0.865 247 K CB 0.801 33.344 32.500 0.071 0.000 1.444 247 K HN -0.002 nan 8.250 nan 0.000 0.433 248 P HA 0.162 nan 4.420 nan 0.000 0.267 248 P C -0.878 176.459 177.300 0.062 0.000 1.200 248 P CA 0.032 63.064 63.100 -0.113 0.000 0.772 248 P CB 0.008 31.620 31.700 -0.147 0.000 0.855 249 F N -0.853 119.048 119.950 -0.081 0.000 2.565 249 F HA 0.549 5.082 4.527 0.010 0.000 0.313 249 F C -0.487 175.274 175.800 -0.064 0.000 1.091 249 F CA -1.297 56.666 58.000 -0.062 0.000 0.915 249 F CB 1.183 40.148 39.000 -0.058 0.000 1.208 249 F HN 0.115 nan 8.300 nan 0.000 0.453 250 N N 2.831 121.548 118.700 0.029 0.000 2.487 250 N HA 0.316 5.063 4.740 0.011 0.000 0.292 250 N C 0.661 176.156 175.510 -0.026 0.000 1.108 250 N CA -0.471 52.533 53.050 -0.076 0.000 0.956 250 N CB 1.724 40.168 38.487 -0.072 0.000 1.176 250 N HN 0.937 nan 8.380 nan 0.000 0.484 251 L N 2.376 123.540 121.223 -0.098 0.000 2.191 251 L HA -0.056 4.291 4.340 0.011 0.000 0.212 251 L C 1.474 178.230 176.870 -0.191 0.000 1.103 251 L CA 1.089 55.885 54.840 -0.072 0.000 0.769 251 L CB -0.076 41.927 42.059 -0.094 0.000 0.908 251 L HN 0.420 nan 8.230 nan 0.000 0.438 252 R N -0.609 119.686 120.500 -0.343 0.000 2.586 252 R HA 0.064 4.411 4.340 0.011 0.000 0.306 252 R C 1.594 177.766 176.300 -0.214 0.000 1.079 252 R CA 0.233 55.967 56.100 -0.611 0.000 1.083 252 R CB 0.141 29.937 30.300 -0.840 0.000 1.306 252 R HN 0.246 nan 8.270 nan 0.000 0.567 253 S N -0.180 115.476 115.700 -0.073 0.000 2.660 253 S HA 0.094 4.571 4.470 0.011 0.000 0.223 253 S C 0.600 175.221 174.600 0.035 0.000 0.963 253 S CA -0.022 58.177 58.200 -0.002 0.000 0.932 253 S CB 0.096 63.321 63.200 0.040 0.000 0.775 253 S HN 0.213 nan 8.310 nan 0.000 0.531 254 R N 0.014 120.560 120.500 0.076 0.000 2.734 254 R HA 0.388 4.735 4.340 0.011 0.000 0.271 254 R C -1.760 174.661 176.300 0.201 0.000 1.021 254 R CA -0.849 55.314 56.100 0.104 0.000 0.893 254 R CB 0.749 31.093 30.300 0.073 0.000 1.244 254 R HN 0.111 nan 8.270 nan 0.000 0.464 255 D N 2.925 123.397 120.400 0.121 0.000 2.449 255 D HA 0.062 4.709 4.640 0.011 0.000 0.236 255 D C -2.027 174.274 176.300 0.002 0.000 1.149 255 D CA -0.631 53.423 54.000 0.090 0.000 0.878 255 D CB 0.353 41.166 40.800 0.022 0.000 1.198 255 D HN 0.157 nan 8.370 nan 0.000 0.446 256 P HA 0.046 nan 4.420 nan 0.000 0.269 256 P C 1.045 178.156 177.300 -0.315 0.000 1.209 256 P CA -0.180 62.557 63.100 -0.605 0.000 0.776 256 P CB 0.615 31.770 31.700 -0.908 0.000 0.876 257 I N -1.395 118.950 120.570 -0.375 0.000 2.761 257 I HA 0.061 4.238 4.170 0.011 0.000 0.261 257 I C -0.127 175.749 176.117 -0.402 0.000 1.198 257 I CA 0.886 61.935 61.300 -0.418 0.000 1.482 257 I CB -0.357 37.276 38.000 -0.613 0.000 1.100 257 I HN 0.022 nan 8.210 nan 0.000 0.445 258 Y N 0.809 120.968 120.300 -0.236 0.000 2.442 258 Y HA 0.718 5.275 4.550 0.011 0.000 0.344 258 Y C -0.200 175.687 175.900 -0.022 0.000 0.976 258 Y CA -2.209 55.752 58.100 -0.232 0.000 1.040 258 Y CB 1.851 40.109 38.460 -0.337 0.000 1.228 258 Y HN 0.024 nan 8.280 nan 0.000 0.451 259 S N 3.354 119.203 115.700 0.249 0.000 2.590 259 S HA 0.613 5.090 4.470 0.011 0.000 0.286 259 S C -1.544 173.143 174.600 0.144 0.000 1.147 259 S CA -0.629 57.637 58.200 0.110 0.000 0.963 259 S CB 0.204 63.388 63.200 -0.027 0.000 1.124 259 S HN 0.940 nan 8.310 nan 0.000 0.458 260 N N 3.136 121.908 118.700 0.119 0.000 3.522 260 N HA 0.412 5.159 4.740 0.011 0.000 0.328 260 N C 0.123 175.637 175.510 0.006 0.000 1.623 260 N CA -0.707 52.408 53.050 0.108 0.000 0.812 260 N CB -0.311 38.305 38.487 0.214 0.000 2.008 260 N HN 0.338 nan 8.380 nan 0.000 0.601 261 N N -1.834 116.845 118.700 -0.035 0.000 2.520 261 N HA 0.053 4.800 4.740 0.011 0.000 0.185 261 N C 0.127 175.365 175.510 -0.453 0.000 1.068 261 N CA 1.002 53.893 53.050 -0.265 0.000 0.911 261 N CB -0.195 38.060 38.487 -0.386 0.000 0.961 261 N HN 0.478 nan 8.380 nan 0.000 0.446 262 Y N -1.787 118.481 120.300 -0.054 0.000 2.507 262 Y HA 0.451 5.008 4.550 0.011 0.000 0.263 262 Y C 1.358 177.081 175.900 -0.294 0.000 1.093 262 Y CA 0.195 58.243 58.100 -0.087 0.000 1.285 262 Y CB 0.673 39.152 38.460 0.032 0.000 1.115 262 Y HN -0.073 nan 8.280 nan 0.000 0.533 263 G N -0.400 108.148 108.800 -0.421 0.000 2.451 263 G HA2 0.536 4.503 3.960 0.011 0.000 0.292 263 G HA3 0.536 4.503 3.960 0.011 0.000 0.292 263 G C -1.792 172.508 174.900 -1.000 0.000 1.427 263 G CA -1.125 43.393 45.100 -0.969 0.000 0.792 263 G HN -0.119 nan 8.290 nan 0.000 0.498 264 K N -0.894 119.014 120.400 -0.821 0.000 2.477 264 K HA 0.698 5.025 4.320 0.011 0.000 0.255 264 K C -1.747 174.711 176.600 -0.236 0.000 0.952 264 K CA -0.819 55.223 56.287 -0.408 0.000 0.826 264 K CB 3.003 35.295 32.500 -0.347 0.000 1.331 264 K HN 0.382 nan 8.250 nan 0.000 0.437 265 L N 2.475 123.622 121.223 -0.125 0.000 2.404 265 L HA 0.447 4.794 4.340 0.011 0.000 0.272 265 L C -1.837 174.856 176.870 -0.294 0.000 0.980 265 L CA -0.348 54.453 54.840 -0.065 0.000 0.836 265 L CB 0.889 43.004 42.059 0.093 0.000 1.238 265 L HN 0.506 nan 8.230 nan 0.000 0.408 266 Y N 3.042 123.315 120.300 -0.045 0.000 2.361 266 Y HA 0.661 5.218 4.550 0.011 0.000 0.332 266 Y C 0.050 175.911 175.900 -0.065 0.000 1.101 266 Y CA -0.285 57.779 58.100 -0.061 0.000 1.137 266 Y CB 1.710 40.153 38.460 -0.030 0.000 1.207 266 Y HN 0.580 nan 8.280 nan 0.000 0.463 267 E N 3.038 123.278 120.200 0.066 0.000 2.321 267 E HA 0.598 4.955 4.350 0.011 0.000 0.278 267 E C -1.944 174.666 176.600 0.017 0.000 0.902 267 E CA -0.521 55.887 56.400 0.013 0.000 0.758 267 E CB 1.416 31.070 29.700 -0.078 0.000 1.213 267 E HN 0.624 nan 8.360 nan 0.000 0.426 268 I N 3.681 124.266 120.570 0.025 0.000 2.439 268 I HA 0.285 4.462 4.170 0.011 0.000 0.285 268 I C -0.012 176.093 176.117 -0.021 0.000 1.021 268 I CA -0.574 60.731 61.300 0.008 0.000 1.091 268 I CB 1.932 39.966 38.000 0.057 0.000 1.242 268 I HN 0.537 nan 8.210 nan 0.000 0.439 269 T N 2.654 117.180 114.554 -0.045 0.000 2.927 269 T HA 0.436 4.793 4.350 0.011 0.000 0.281 269 T C -1.865 172.794 174.700 -0.068 0.000 0.998 269 T CA -1.988 60.082 62.100 -0.049 0.000 1.019 269 T CB 1.735 70.576 68.868 -0.044 0.000 1.061 269 T HN 0.302 nan 8.240 nan 0.000 0.518 270 P HA 0.009 nan 4.420 nan 0.000 0.223 270 P C 0.878 178.139 177.300 -0.064 0.000 1.151 270 P CA 0.834 63.896 63.100 -0.063 0.000 0.787 270 P CB 0.132 31.808 31.700 -0.040 0.000 0.788 271 E N 0.397 120.566 120.200 -0.052 0.000 2.204 271 E HA -0.113 4.244 4.350 0.011 0.000 0.194 271 E C 1.395 177.960 176.600 -0.059 0.000 0.989 271 E CA 1.182 57.554 56.400 -0.047 0.000 0.824 271 E CB -0.355 29.324 29.700 -0.035 0.000 0.756 271 E HN 0.299 nan 8.360 nan 0.000 0.477 272 K N -0.030 120.326 120.400 -0.074 0.000 2.399 272 K HA 0.172 4.498 4.320 0.011 0.000 0.204 272 K C -0.162 176.358 176.600 -0.134 0.000 1.023 272 K CA -0.134 56.102 56.287 -0.086 0.000 1.127 272 K CB 0.545 33.003 32.500 -0.070 0.000 0.856 272 K HN -0.078 nan 8.250 nan 0.000 0.514 273 N N 0.225 118.824 118.700 -0.168 0.000 2.542 273 N HA -0.017 4.730 4.740 0.011 0.000 0.288 273 N C 0.382 175.762 175.510 -0.216 0.000 1.115 273 N CA 0.028 52.917 53.050 -0.269 0.000 0.924 273 N CB 1.799 40.012 38.487 -0.456 0.000 1.526 273 N HN -0.016 nan 8.380 nan 0.000 0.515 274 S N 3.092 118.683 115.700 -0.183 0.000 2.383 274 S HA -0.203 4.274 4.470 0.011 0.000 0.229 274 S C 1.399 175.932 174.600 -0.111 0.000 1.030 274 S CA 1.145 59.273 58.200 -0.121 0.000 1.002 274 S CB -0.156 62.988 63.200 -0.092 0.000 0.829 274 S HN 0.706 nan 8.310 nan 0.000 0.467 275 Q N 0.477 120.184 119.800 -0.155 0.000 2.084 275 Q HA 0.051 4.398 4.340 0.011 0.000 0.202 275 Q C 2.305 178.276 176.000 -0.048 0.000 0.978 275 Q CA 1.582 57.337 55.803 -0.080 0.000 0.844 275 Q CB -0.310 28.404 28.738 -0.040 0.000 0.898 275 Q HN 0.597 nan 8.270 nan 0.000 0.426 276 L N 0.022 121.181 121.223 -0.107 0.000 2.131 276 L HA -0.093 4.254 4.340 0.011 0.000 0.206 276 L C 2.576 179.425 176.870 -0.035 0.000 1.087 276 L CA 0.550 55.360 54.840 -0.050 0.000 0.767 276 L CB -0.550 41.457 42.059 -0.087 0.000 0.917 276 L HN 0.213 nan 8.230 nan 0.000 0.441 277 R N 1.121 121.587 120.500 -0.056 0.000 2.103 277 R HA -0.208 4.139 4.340 0.011 0.000 0.242 277 R C 1.608 177.898 176.300 -0.015 0.000 1.142 277 R CA 2.075 58.153 56.100 -0.038 0.000 0.960 277 R CB -0.493 29.779 30.300 -0.047 0.000 0.858 277 R HN 0.407 nan 8.270 nan 0.000 0.439 278 D N 0.462 120.855 120.400 -0.012 0.000 2.117 278 D HA -0.142 4.505 4.640 0.011 0.000 0.197 278 D C 1.973 178.289 176.300 0.027 0.000 0.987 278 D CA 1.103 55.103 54.000 0.000 0.000 0.829 278 D CB -0.146 40.652 40.800 -0.003 0.000 0.961 278 D HN 0.311 nan 8.370 nan 0.000 0.460 279 L N 0.090 121.341 121.223 0.047 0.000 2.492 279 L HA 0.001 4.348 4.340 0.011 0.000 0.223 279 L C 0.350 177.273 176.870 0.088 0.000 1.132 279 L CA 0.018 54.914 54.840 0.095 0.000 0.850 279 L CB -0.230 41.907 42.059 0.130 0.000 0.966 279 L HN -0.077 nan 8.230 nan 0.000 0.454 280 D N 0.877 121.302 120.400 0.043 0.000 2.723 280 D HA -0.216 4.431 4.640 0.011 0.000 0.236 280 D C -0.398 175.908 176.300 0.010 0.000 1.138 280 D CA 0.642 54.657 54.000 0.026 0.000 0.676 280 D CB -0.982 39.843 40.800 0.041 0.000 1.069 280 D HN 0.255 nan 8.370 nan 0.000 0.430 281 I N 0.172 120.738 120.570 -0.005 0.000 2.646 281 I HA 0.506 4.683 4.170 0.011 0.000 0.299 281 I C 0.053 176.137 176.117 -0.056 0.000 1.036 281 I CA -1.308 59.961 61.300 -0.051 0.000 1.074 281 I CB 1.476 39.445 38.000 -0.050 0.000 1.258 281 I HN 0.035 nan 8.210 nan 0.000 0.430 282 L N 4.846 126.020 121.223 -0.081 0.000 2.333 282 L HA 0.802 5.149 4.340 0.011 0.000 0.269 282 L C -1.345 175.487 176.870 -0.063 0.000 1.010 282 L CA -0.649 54.158 54.840 -0.055 0.000 0.818 282 L CB 1.321 43.352 42.059 -0.047 0.000 1.306 282 L HN 0.400 nan 8.230 nan 0.000 0.430 283 L N 2.260 123.474 121.223 -0.015 0.000 2.370 283 L HA 0.721 5.068 4.340 0.011 0.000 0.266 283 L C -1.075 175.810 176.870 0.024 0.000 1.002 283 L CA -0.512 54.324 54.840 -0.007 0.000 0.818 283 L CB 2.204 44.288 42.059 0.042 0.000 1.325 283 L HN 1.026 nan 8.230 nan 0.000 0.418 284 N N 0.458 119.176 118.700 0.031 0.000 2.494 284 N HA 0.489 5.236 4.740 0.011 0.000 0.270 284 N C -1.566 173.999 175.510 0.091 0.000 1.285 284 N CA -0.654 52.439 53.050 0.072 0.000 0.812 284 N CB 1.849 40.380 38.487 0.073 0.000 1.557 284 N HN 0.489 nan 8.380 nan 0.000 0.487 285 C N 1.393 120.780 119.300 0.145 0.000 2.369 285 C HA 0.758 5.225 4.460 0.011 0.000 0.322 285 C C -1.149 173.956 174.990 0.192 0.000 1.258 285 C CA -0.683 58.426 59.018 0.151 0.000 1.487 285 C CB -0.370 27.445 27.740 0.125 0.000 2.165 285 C HN 0.747 nan 8.230 nan 0.000 0.483 286 L N 5.424 126.736 121.223 0.147 0.000 2.313 286 L HA 0.719 5.066 4.340 0.011 0.000 0.283 286 L C -0.572 176.339 176.870 0.069 0.000 1.013 286 L CA 0.339 55.252 54.840 0.123 0.000 0.816 286 L CB 1.564 43.731 42.059 0.180 0.000 1.236 286 L HN 0.789 nan 8.230 nan 0.000 0.419 287 Q N 4.925 124.715 119.800 -0.017 0.000 2.292 287 Q HA 0.728 5.075 4.340 0.011 0.000 0.270 287 Q C -1.797 174.092 176.000 -0.184 0.000 1.024 287 Q CA -0.164 55.610 55.803 -0.049 0.000 0.768 287 Q CB 1.675 30.407 28.738 -0.009 0.000 1.250 287 Q HN 0.775 nan 8.270 nan 0.000 0.447 288 M N 2.841 122.372 119.600 -0.115 0.000 2.457 288 M HA 0.513 5.000 4.480 0.011 0.000 0.300 288 M C -0.868 175.401 176.300 -0.051 0.000 1.141 288 M CA -1.037 54.178 55.300 -0.142 0.000 0.901 288 M CB 2.066 34.645 32.600 -0.035 0.000 1.687 288 M HN 0.544 nan 8.290 nan 0.000 0.449 289 N N 2.063 120.735 118.700 -0.047 0.000 2.525 289 N HA 0.090 4.837 4.740 0.011 0.000 0.271 289 N C -0.514 175.023 175.510 0.046 0.000 1.194 289 N CA -0.228 52.816 53.050 -0.009 0.000 0.964 289 N CB 0.748 39.217 38.487 -0.029 0.000 1.126 289 N HN 0.642 nan 8.380 nan 0.000 0.452 290 E N 0.271 120.496 120.200 0.042 0.000 2.502 290 E HA 0.090 4.447 4.350 0.011 0.000 0.261 290 E C 0.921 177.573 176.600 0.087 0.000 0.974 290 E CA 0.775 57.211 56.400 0.061 0.000 0.936 290 E CB -0.030 29.697 29.700 0.046 0.000 0.926 290 E HN 0.737 nan 8.360 nan 0.000 0.459 291 G N 2.437 111.295 108.800 0.097 0.000 2.268 291 G HA2 -0.345 3.622 3.960 0.011 0.000 0.240 291 G HA3 -0.345 3.622 3.960 0.011 0.000 0.240 291 G C 0.438 175.419 174.900 0.136 0.000 1.010 291 G CA 0.161 45.327 45.100 0.109 0.000 0.618 291 G HN 1.060 nan 8.290 nan 0.000 0.516 292 A N -0.183 122.743 122.820 0.177 0.000 2.406 292 A HA 0.683 5.010 4.320 0.011 0.000 0.243 292 A C -0.064 177.631 177.584 0.185 0.000 1.082 292 A CA 0.952 53.113 52.037 0.208 0.000 0.786 292 A CB 0.852 20.014 19.000 0.271 0.000 1.029 292 A HN 1.627 nan 8.150 nan 0.000 0.495 293 L N 1.485 122.817 121.223 0.183 0.000 2.409 293 L HA 0.563 4.910 4.340 0.011 0.000 0.272 293 L C -1.248 175.843 176.870 0.368 0.000 0.980 293 L CA -0.399 54.580 54.840 0.232 0.000 0.826 293 L CB 1.491 43.627 42.059 0.129 0.000 1.268 293 L HN 0.615 nan 8.230 nan 0.000 0.407 294 F N 6.512 126.614 119.950 0.253 0.000 2.404 294 F HA 0.358 4.892 4.527 0.011 0.000 0.359 294 F C 0.359 176.269 175.800 0.184 0.000 1.134 294 F CA -0.932 57.185 58.000 0.195 0.000 1.160 294 F CB 0.595 39.762 39.000 0.280 0.000 1.186 294 F HN 0.375 nan 8.300 nan 0.000 0.526 295 V N 5.255 125.387 119.914 0.363 0.000 3.139 295 V HA 0.297 4.423 4.120 0.011 0.000 0.307 295 V C -2.342 173.883 176.094 0.218 0.000 1.095 295 V CA -1.766 60.670 62.300 0.227 0.000 1.160 295 V CB -0.342 31.583 31.823 0.171 0.000 1.003 295 V HN 0.568 nan 8.190 nan 0.000 0.489 296 P HA 0.131 nan 4.420 nan 0.000 0.260 296 P C -0.494 176.809 177.300 0.005 0.000 1.172 296 P CA 1.026 64.127 63.100 0.002 0.000 0.760 296 P CB -0.115 31.596 31.700 0.017 0.000 0.773 297 H N 1.230 120.145 119.070 -0.259 0.000 2.902 297 H HA 0.540 5.102 4.556 0.011 0.000 0.297 297 H C -1.447 173.709 175.328 -0.286 0.000 1.406 297 H CA -0.823 54.929 56.048 -0.493 0.000 1.134 297 H CB 0.857 29.902 29.762 -1.196 0.000 1.833 297 H HN 0.448 nan 8.280 nan 0.000 0.527 298 Y N -0.687 119.450 120.300 -0.272 0.000 2.609 298 Y HA 0.513 5.069 4.550 0.010 0.000 0.336 298 Y C -1.601 174.243 175.900 -0.094 0.000 1.129 298 Y CA -1.214 56.764 58.100 -0.203 0.000 1.040 298 Y CB 1.125 39.513 38.460 -0.120 0.000 1.310 298 Y HN 0.571 nan 8.280 nan 0.000 0.460 299 N N 1.096 119.859 118.700 0.105 0.000 2.430 299 N HA 0.181 4.928 4.740 0.011 0.000 0.292 299 N C 0.447 176.063 175.510 0.177 0.000 1.051 299 N CA 0.278 53.360 53.050 0.053 0.000 0.917 299 N CB 2.090 40.589 38.487 0.020 0.000 1.164 299 N HN 0.899 nan 8.380 nan 0.000 0.484 300 S N 2.304 118.082 115.700 0.130 0.000 2.406 300 S HA -0.004 4.473 4.470 0.011 0.000 0.228 300 S C 1.203 175.852 174.600 0.082 0.000 1.020 300 S CA 0.669 58.968 58.200 0.165 0.000 0.965 300 S CB 0.239 63.512 63.200 0.121 0.000 0.798 300 S HN 0.583 nan 8.310 nan 0.000 0.488 301 R N 0.391 120.915 120.500 0.040 0.000 2.444 301 R HA 0.468 4.815 4.340 0.011 0.000 0.201 301 R C 0.459 176.750 176.300 -0.015 0.000 0.861 301 R CA 0.490 56.598 56.100 0.012 0.000 1.034 301 R CB 0.255 30.561 30.300 0.010 0.000 1.347 301 R HN 0.358 nan 8.270 nan 0.000 0.659 302 A N 1.704 124.510 122.820 -0.023 0.000 2.327 302 A HA 0.432 4.759 4.320 0.011 0.000 0.283 302 A C -0.279 177.255 177.584 -0.082 0.000 1.127 302 A CA 0.116 52.121 52.037 -0.053 0.000 0.810 302 A CB 0.713 19.681 19.000 -0.053 0.000 1.066 302 A HN 0.004 nan 8.150 nan 0.000 0.492 303 T N 2.285 116.768 114.554 -0.118 0.000 2.749 303 T HA 0.460 4.817 4.350 0.011 0.000 0.287 303 T C -0.281 174.316 174.700 -0.172 0.000 0.970 303 T CA -0.149 61.851 62.100 -0.166 0.000 0.980 303 T CB 0.689 69.443 68.868 -0.190 0.000 0.924 303 T HN 0.400 nan 8.240 nan 0.000 0.456 304 V N 5.773 125.596 119.914 -0.151 0.000 2.394 304 V HA 0.422 4.549 4.120 0.011 0.000 0.282 304 V C 0.169 176.191 176.094 -0.120 0.000 1.031 304 V CA -0.808 61.417 62.300 -0.126 0.000 0.881 304 V CB 1.162 32.950 31.823 -0.058 0.000 0.982 304 V HN 0.792 nan 8.190 nan 0.000 0.451 305 I N 5.942 126.427 120.570 -0.141 0.000 2.301 305 I HA 0.260 4.437 4.170 0.011 0.000 0.292 305 I C -0.482 175.632 176.117 -0.006 0.000 1.046 305 I CA -0.316 60.936 61.300 -0.079 0.000 1.282 305 I CB 1.053 38.999 38.000 -0.091 0.000 1.409 305 I HN 0.348 nan 8.210 nan 0.000 0.484 306 L N 8.632 129.889 121.223 0.056 0.000 2.272 306 L HA 0.454 4.801 4.340 0.011 0.000 0.289 306 L C -0.304 176.646 176.870 0.134 0.000 1.032 306 L CA -0.301 54.595 54.840 0.094 0.000 0.810 306 L CB 1.500 43.625 42.059 0.110 0.000 1.205 306 L HN 0.241 nan 8.230 nan 0.000 0.422 307 V N 4.615 124.606 119.914 0.127 0.000 2.398 307 V HA 0.619 4.746 4.120 0.011 0.000 0.286 307 V C 0.397 176.569 176.094 0.130 0.000 1.026 307 V CA -0.906 61.483 62.300 0.148 0.000 0.868 307 V CB 1.355 33.263 31.823 0.143 0.000 0.982 307 V HN 0.882 nan 8.190 nan 0.000 0.443 308 A N 3.418 126.319 122.820 0.135 0.000 2.376 308 A HA 0.316 4.643 4.320 0.011 0.000 0.298 308 A C 0.983 178.621 177.584 0.090 0.000 1.271 308 A CA -0.165 51.940 52.037 0.114 0.000 0.926 308 A CB -0.314 18.756 19.000 0.117 0.000 1.141 308 A HN 0.862 nan 8.150 nan 0.000 0.539 309 N N 1.831 120.576 118.700 0.076 0.000 2.305 309 N HA -0.028 4.719 4.740 0.011 0.000 0.179 309 N C 0.292 175.828 175.510 0.042 0.000 1.019 309 N CA 1.342 54.424 53.050 0.054 0.000 0.869 309 N CB 0.260 38.776 38.487 0.047 0.000 1.000 309 N HN 0.783 nan 8.380 nan 0.000 0.431 310 E N -0.609 119.619 120.200 0.046 0.000 2.291 310 E HA 0.466 4.823 4.350 0.011 0.000 0.276 310 E C -0.658 175.969 176.600 0.045 0.000 0.896 310 E CA -0.226 56.197 56.400 0.038 0.000 0.774 310 E CB 1.130 30.846 29.700 0.028 0.000 1.227 310 E HN 0.322 nan 8.360 nan 0.000 0.413 311 G N 3.215 112.041 108.800 0.043 0.000 2.610 311 G HA2 -0.136 3.831 3.960 0.011 0.000 0.304 311 G HA3 -0.136 3.831 3.960 0.011 0.000 0.304 311 G C -1.121 173.815 174.900 0.060 0.000 1.309 311 G CA -0.515 44.614 45.100 0.049 0.000 0.906 311 G HN 0.607 nan 8.290 nan 0.000 0.521 312 R N -0.477 120.062 120.500 0.066 0.000 2.686 312 R HA 0.803 5.150 4.340 0.011 0.000 0.286 312 R C -0.306 176.047 176.300 0.088 0.000 0.969 312 R CA -0.296 55.849 56.100 0.075 0.000 0.898 312 R CB 2.163 32.503 30.300 0.066 0.000 1.183 312 R HN 1.642 nan 8.270 nan 0.000 0.456 313 A N 1.929 124.810 122.820 0.101 0.000 2.386 313 A HA 0.471 4.798 4.320 0.011 0.000 0.311 313 A C -0.927 176.725 177.584 0.114 0.000 1.068 313 A CA -0.828 51.280 52.037 0.118 0.000 0.743 313 A CB 1.413 20.497 19.000 0.141 0.000 1.258 313 A HN 0.756 nan 8.150 nan 0.000 0.429 314 E N 1.064 121.333 120.200 0.115 0.000 2.134 314 E HA 0.505 4.862 4.350 0.011 0.000 0.278 314 E C -1.046 175.624 176.600 0.117 0.000 0.959 314 E CA -0.545 55.918 56.400 0.105 0.000 0.783 314 E CB 1.940 31.695 29.700 0.092 0.000 1.095 314 E HN 0.369 nan 8.360 nan 0.000 0.399 315 V N 2.938 122.922 119.914 0.116 0.000 2.628 315 V HA 0.323 4.450 4.120 0.011 0.000 0.306 315 V C -0.239 175.920 176.094 0.109 0.000 1.045 315 V CA -0.824 61.546 62.300 0.117 0.000 0.905 315 V CB 1.904 33.801 31.823 0.124 0.000 0.997 315 V HN 0.663 nan 8.190 nan 0.000 0.436 316 E N 3.307 123.562 120.200 0.092 0.000 2.220 316 E HA 0.486 4.843 4.350 0.011 0.000 0.256 316 E C -1.538 175.111 176.600 0.083 0.000 0.881 316 E CA -0.696 55.758 56.400 0.089 0.000 0.766 316 E CB 2.546 32.283 29.700 0.061 0.000 1.187 316 E HN 0.472 nan 8.360 nan 0.000 0.419 317 L N 3.643 124.954 121.223 0.148 0.000 2.313 317 L HA 0.435 4.782 4.340 0.011 0.000 0.283 317 L C -1.333 175.668 176.870 0.220 0.000 1.013 317 L CA -0.748 54.192 54.840 0.166 0.000 0.816 317 L CB 1.652 43.833 42.059 0.203 0.000 1.236 317 L HN 0.237 nan 8.230 nan 0.000 0.419 318 V N 4.671 124.644 119.914 0.099 0.000 2.435 318 V HA 0.916 5.043 4.120 0.011 0.000 0.290 318 V C 0.551 176.534 176.094 -0.185 0.000 1.030 318 V CA -0.081 62.215 62.300 -0.007 0.000 0.881 318 V CB 0.976 32.754 31.823 -0.075 0.000 0.983 318 V HN 0.957 nan 8.190 nan 0.000 0.445 319 G N 3.522 112.186 108.800 -0.227 0.000 2.642 319 G HA2 0.733 4.700 3.960 0.011 0.000 0.293 319 G HA3 0.733 4.700 3.960 0.011 0.000 0.293 319 G C -1.639 172.989 174.900 -0.454 0.000 1.341 319 G CA -0.769 43.855 45.100 -0.793 0.000 0.916 319 G HN 0.574 nan 8.290 nan 0.000 0.474 320 L N 1.506 122.399 121.223 -0.550 0.000 2.305 320 L HA 0.500 4.847 4.340 0.011 0.000 0.284 320 L C -0.352 176.514 176.870 -0.007 0.000 1.013 320 L CA -0.843 53.876 54.840 -0.201 0.000 0.819 320 L CB 1.768 43.714 42.059 -0.188 0.000 1.227 320 L HN 0.423 nan 8.230 nan 0.000 0.417 333 L N 2.201 123.375 121.223 -0.082 0.000 2.418 333 L HA 0.456 4.803 4.340 0.011 0.000 0.274 333 L C -0.384 176.406 176.870 -0.133 0.000 1.135 333 L CA 0.669 55.443 54.840 -0.111 0.000 0.870 333 L CB 0.129 42.132 42.059 -0.093 0.000 1.154 333 L HN 0.547 nan 8.230 nan 0.000 0.462 334 R N 4.443 124.833 120.500 -0.185 0.000 2.628 334 R HA 0.536 4.883 4.340 0.011 0.000 0.288 334 R C -1.187 174.897 176.300 -0.360 0.000 0.980 334 R CA -0.700 55.219 56.100 -0.302 0.000 0.891 334 R CB 1.029 31.067 30.300 -0.437 0.000 1.188 334 R HN 0.725 nan 8.270 nan 0.000 0.450 335 R N 4.115 124.420 120.500 -0.326 0.000 2.229 335 R HA 0.293 4.640 4.340 0.011 0.000 0.332 335 R C -1.281 174.881 176.300 -0.230 0.000 0.989 335 R CA -0.419 55.564 56.100 -0.196 0.000 0.842 335 R CB 0.588 30.833 30.300 -0.092 0.000 1.119 335 R HN 0.660 nan 8.270 nan 0.000 0.456 336 Y N 3.258 123.600 120.300 0.070 0.000 2.504 336 Y HA 0.435 4.993 4.550 0.013 0.000 0.339 336 Y C 0.318 176.266 175.900 0.081 0.000 0.974 336 Y CA -0.536 57.621 58.100 0.095 0.000 1.232 336 Y CB 1.677 40.240 38.460 0.172 0.000 1.108 336 Y HN 0.647 nan 8.280 nan 0.000 0.509 337 A N 2.710 125.635 122.820 0.175 0.000 2.317 337 A HA 0.957 5.284 4.320 0.011 0.000 0.327 337 A C -0.591 177.070 177.584 0.129 0.000 1.178 337 A CA -0.266 51.849 52.037 0.130 0.000 0.817 337 A CB 0.734 19.782 19.000 0.079 0.000 1.189 337 A HN 0.810 nan 8.150 nan 0.000 0.489 338 A N 1.320 124.213 122.820 0.121 0.000 2.589 338 A HA 0.725 5.052 4.320 0.011 0.000 0.296 338 A C -0.483 177.162 177.584 0.102 0.000 1.062 338 A CA -0.431 51.672 52.037 0.109 0.000 0.686 338 A CB 0.973 20.046 19.000 0.122 0.000 1.282 338 A HN 0.824 nan 8.150 nan 0.000 0.404 339 T N 2.775 117.383 114.554 0.090 0.000 2.749 339 T HA 0.557 4.914 4.350 0.011 0.000 0.287 339 T C -0.173 174.583 174.700 0.093 0.000 0.970 339 T CA -0.148 62.005 62.100 0.088 0.000 0.980 339 T CB 0.245 69.157 68.868 0.074 0.000 0.924 339 T HN 0.443 nan 8.240 nan 0.000 0.456 340 L N 2.497 123.782 121.223 0.103 0.000 2.325 340 L HA 0.583 4.930 4.340 0.011 0.000 0.279 340 L C 0.514 177.442 176.870 0.096 0.000 1.054 340 L CA -0.648 54.258 54.840 0.109 0.000 0.804 340 L CB 1.527 43.662 42.059 0.127 0.000 1.200 340 L HN 0.591 nan 8.230 nan 0.000 0.436 341 S N 0.402 116.158 115.700 0.092 0.000 2.726 341 S HA 0.329 4.806 4.470 0.011 0.000 0.308 341 S C -0.741 173.906 174.600 0.078 0.000 1.115 341 S CA -0.826 57.420 58.200 0.076 0.000 0.965 341 S CB 1.665 64.903 63.200 0.064 0.000 1.145 341 S HN 0.482 nan 8.310 nan 0.000 0.532 342 E N 0.780 121.016 120.200 0.060 0.000 2.652 342 E HA 0.322 4.679 4.350 0.011 0.000 0.255 342 E C 1.168 177.798 176.600 0.051 0.000 0.952 342 E CA 1.567 57.998 56.400 0.051 0.000 0.947 342 E CB -0.218 29.500 29.700 0.030 0.000 0.912 342 E HN 0.917 nan 8.360 nan 0.000 0.489 343 G N 2.988 111.824 108.800 0.060 0.000 2.241 343 G HA2 -0.254 3.712 3.960 0.011 0.000 0.244 343 G HA3 -0.254 3.712 3.960 0.011 0.000 0.244 343 G C -0.006 174.992 174.900 0.164 0.000 0.998 343 G CA 0.012 45.146 45.100 0.056 0.000 0.621 343 G HN 0.555 nan 8.290 nan 0.000 0.519 344 D N 0.391 120.892 120.400 0.167 0.000 2.357 344 D HA 0.619 5.266 4.640 0.011 0.000 0.242 344 D C 0.739 177.188 176.300 0.248 0.000 1.153 344 D CA 0.381 54.511 54.000 0.217 0.000 0.918 344 D CB 1.056 41.956 40.800 0.168 0.000 1.181 344 D HN 0.371 nan 8.370 nan 0.000 0.435 345 I N 1.307 122.055 120.570 0.297 0.000 2.619 345 I HA 0.377 4.554 4.170 0.011 0.000 0.292 345 I C -0.859 175.456 176.117 0.329 0.000 1.100 345 I CA -0.946 60.536 61.300 0.304 0.000 1.043 345 I CB 2.256 40.457 38.000 0.336 0.000 1.239 345 I HN 0.132 nan 8.210 nan 0.000 0.420 346 I N 6.285 127.012 120.570 0.262 0.000 2.582 346 I HA 0.473 4.650 4.170 0.011 0.000 0.292 346 I C -1.124 175.104 176.117 0.186 0.000 1.066 346 I CA -0.473 60.976 61.300 0.248 0.000 1.053 346 I CB 1.966 40.072 38.000 0.177 0.000 1.241 346 I HN 0.186 nan 8.210 nan 0.000 0.421 347 V N 7.881 127.914 119.914 0.199 0.000 2.427 347 V HA 0.451 4.577 4.120 0.011 0.000 0.286 347 V C -0.167 175.863 176.094 -0.107 0.000 1.034 347 V CA -0.574 61.751 62.300 0.041 0.000 0.893 347 V CB 1.432 33.300 31.823 0.075 0.000 0.982 347 V HN 0.404 nan 8.190 nan 0.000 0.452 348 I N 6.600 127.070 120.570 -0.167 0.000 2.359 348 I HA 0.386 4.563 4.170 0.011 0.000 0.284 348 I C -2.528 173.385 176.117 -0.341 0.000 1.018 348 I CA -2.623 58.534 61.300 -0.240 0.000 1.173 348 I CB 1.260 39.182 38.000 -0.131 0.000 1.326 348 I HN 0.368 nan 8.210 nan 0.000 0.462 349 P HA 0.088 nan 4.420 nan 0.000 0.271 349 P C 0.177 177.214 177.300 -0.439 0.000 1.216 349 P CA -0.062 62.630 63.100 -0.680 0.000 0.776 349 P CB 0.493 31.392 31.700 -1.335 0.000 0.881 350 S N 1.326 116.865 115.700 -0.267 0.000 2.566 350 S HA 0.102 4.579 4.470 0.011 0.000 0.280 350 S C 0.844 175.429 174.600 -0.025 0.000 1.343 350 S CA 0.449 58.591 58.200 -0.096 0.000 1.036 350 S CB -0.206 62.962 63.200 -0.055 0.000 0.866 350 S HN 0.519 nan 8.310 nan 0.000 0.526 351 S N -0.665 115.084 115.700 0.080 0.000 2.450 351 S HA -0.168 4.308 4.470 0.011 0.000 0.248 351 S C -0.032 174.591 174.600 0.038 0.000 1.240 351 S CA 1.237 59.428 58.200 -0.016 0.000 1.532 351 S CB -1.556 61.632 63.200 -0.021 0.000 1.941 351 S HN 0.671 nan 8.310 nan 0.000 0.623 352 F N 2.941 122.799 119.950 -0.154 0.000 2.471 352 F HA 0.378 4.914 4.527 0.016 0.000 0.365 352 F C -1.889 173.845 175.800 -0.110 0.000 1.095 352 F CA -2.367 55.548 58.000 -0.142 0.000 1.174 352 F CB -0.234 38.670 39.000 -0.160 0.000 1.105 352 F HN -0.061 nan 8.300 nan 0.000 0.535 353 P HA 0.152 nan 4.420 nan 0.000 0.268 353 P C -0.640 176.611 177.300 -0.082 0.000 1.205 353 P CA 0.080 63.172 63.100 -0.014 0.000 0.771 353 P CB 1.284 32.973 31.700 -0.019 0.000 0.858 354 V N 1.565 121.330 119.914 -0.248 0.000 3.114 354 V HA 0.870 4.997 4.120 0.011 0.000 0.308 354 V C -1.558 174.346 176.094 -0.316 0.000 1.168 354 V CA -0.785 61.366 62.300 -0.249 0.000 1.015 354 V CB 2.131 33.789 31.823 -0.274 0.000 1.050 354 V HN 0.743 nan 8.190 nan 0.000 0.433 355 A N 4.641 127.384 122.820 -0.128 0.000 2.574 355 A HA 0.934 5.260 4.320 0.011 0.000 0.297 355 A C -1.690 175.937 177.584 0.071 0.000 1.062 355 A CA -0.331 51.686 52.037 -0.032 0.000 0.686 355 A CB 1.764 20.773 19.000 0.015 0.000 1.285 355 A HN 1.975 nan 8.150 nan 0.000 0.403 356 L N -1.280 120.049 121.223 0.176 0.000 2.466 356 L HA 0.823 5.170 4.340 0.011 0.000 0.258 356 L C -0.807 176.210 176.870 0.244 0.000 0.973 356 L CA -0.649 54.315 54.840 0.208 0.000 0.826 356 L CB 2.008 44.209 42.059 0.235 0.000 1.372 356 L HN 0.590 nan 8.230 nan 0.000 0.409 357 K N 1.836 122.348 120.400 0.186 0.000 2.292 357 K HA 0.828 5.155 4.320 0.011 0.000 0.257 357 K C -0.960 175.732 176.600 0.153 0.000 0.940 357 K CA -0.613 55.776 56.287 0.169 0.000 0.811 357 K CB 2.101 34.676 32.500 0.125 0.000 1.120 357 K HN 1.014 nan 8.250 nan 0.000 0.428 358 A N 2.999 125.909 122.820 0.150 0.000 2.347 358 A HA 0.417 4.744 4.320 0.011 0.000 0.287 358 A C 0.757 178.400 177.584 0.098 0.000 1.199 358 A CA 0.084 52.194 52.037 0.121 0.000 0.851 358 A CB 0.656 19.722 19.000 0.110 0.000 1.118 358 A HN 0.858 nan 8.150 nan 0.000 0.525 359 A N 2.570 125.442 122.820 0.086 0.000 2.072 359 A HA 0.373 4.700 4.320 0.011 0.000 0.216 359 A C 1.252 178.872 177.584 0.061 0.000 1.156 359 A CA 1.302 53.381 52.037 0.071 0.000 0.701 359 A CB -0.263 18.777 19.000 0.067 0.000 0.816 359 A HN 1.450 nan 8.150 nan 0.000 0.458 360 S N -1.310 114.426 115.700 0.060 0.000 2.720 360 S HA 0.500 4.977 4.470 0.011 0.000 0.287 360 S C -1.515 173.112 174.600 0.046 0.000 1.168 360 S CA -0.942 57.286 58.200 0.048 0.000 0.832 360 S CB 0.574 63.799 63.200 0.042 0.000 1.166 360 S HN 0.021 nan 8.310 nan 0.000 0.493 361 D N 0.720 121.139 120.400 0.033 0.000 2.493 361 D HA 0.444 5.091 4.640 0.011 0.000 0.240 361 D C -0.544 175.775 176.300 0.032 0.000 1.142 361 D CA 0.449 54.463 54.000 0.024 0.000 0.872 361 D CB 0.334 41.141 40.800 0.011 0.000 1.173 361 D HN 0.543 nan 8.370 nan 0.000 0.467 362 L N 2.554 123.797 121.223 0.033 0.000 2.401 362 L HA 0.460 4.807 4.340 0.011 0.000 0.266 362 L C -1.155 175.741 176.870 0.043 0.000 0.991 362 L CA -0.569 54.300 54.840 0.049 0.000 0.818 362 L CB 1.807 43.911 42.059 0.076 0.000 1.321 362 L HN 0.352 nan 8.230 nan 0.000 0.413 363 N N 5.775 124.507 118.700 0.053 0.000 2.410 363 N HA 0.604 5.350 4.740 0.011 0.000 0.287 363 N C -1.685 173.870 175.510 0.074 0.000 1.044 363 N CA -0.574 52.509 53.050 0.055 0.000 0.881 363 N CB 1.270 39.780 38.487 0.039 0.000 1.405 363 N HN 0.688 nan 8.380 nan 0.000 0.490 364 M N 2.160 121.815 119.600 0.093 0.000 2.572 364 M HA 0.462 4.949 4.480 0.011 0.000 0.299 364 M C -1.016 175.343 176.300 0.098 0.000 1.205 364 M CA -1.054 54.310 55.300 0.105 0.000 0.876 364 M CB 2.518 35.202 32.600 0.139 0.000 1.728 364 M HN 0.083 nan 8.290 nan 0.000 0.458 365 V N 0.855 120.820 119.914 0.085 0.000 2.540 365 V HA 0.799 4.926 4.120 0.011 0.000 0.302 365 V C 0.049 176.175 176.094 0.054 0.000 1.035 365 V CA -0.555 61.782 62.300 0.061 0.000 0.873 365 V CB 1.962 33.807 31.823 0.037 0.000 0.992 365 V HN 1.005 nan 8.190 nan 0.000 0.428 366 G N 4.010 112.832 108.800 0.038 0.000 2.416 366 G HA2 0.782 4.749 3.960 0.011 0.000 0.329 366 G HA3 0.782 4.749 3.960 0.011 0.000 0.329 366 G C -1.203 173.650 174.900 -0.078 0.000 1.173 366 G CA -0.526 44.577 45.100 0.004 0.000 0.929 366 G HN 0.595 nan 8.290 nan 0.000 0.475 367 I N 1.513 121.982 120.570 -0.168 0.000 2.439 367 I HA 0.432 4.609 4.170 0.011 0.000 0.283 367 I C 0.467 176.387 176.117 -0.329 0.000 1.023 367 I CA -0.583 60.514 61.300 -0.338 0.000 1.100 367 I CB 2.332 39.933 38.000 -0.665 0.000 1.238 367 I HN 0.556 nan 8.210 nan 0.000 0.445 368 G N 5.940 114.590 108.800 -0.250 0.000 2.368 368 G HA2 0.604 4.571 3.960 0.011 0.000 0.320 368 G HA3 0.604 4.571 3.960 0.011 0.000 0.320 368 G C -0.301 174.470 174.900 -0.215 0.000 1.158 368 G CA -0.519 44.460 45.100 -0.202 0.000 0.912 368 G HN 0.460 nan 8.290 nan 0.000 0.456 369 V N 1.038 120.815 119.914 -0.228 0.000 2.997 369 V HA 0.550 4.677 4.120 0.011 0.000 0.311 369 V C 1.049 177.092 176.094 -0.084 0.000 1.066 369 V CA -0.642 61.547 62.300 -0.185 0.000 1.039 369 V CB 1.393 33.046 31.823 -0.284 0.000 1.081 369 V HN 1.004 nan 8.190 nan 0.000 0.467 370 N N 0.057 118.746 118.700 -0.019 0.000 2.727 370 N HA -0.256 4.491 4.740 0.011 0.000 0.249 370 N C 1.058 176.557 175.510 -0.017 0.000 1.048 370 N CA 0.596 53.646 53.050 0.001 0.000 0.714 370 N CB -0.637 37.851 38.487 0.000 0.000 0.959 370 N HN 1.230 nan 8.380 nan 0.000 0.544 371 A N 0.492 123.296 122.820 -0.026 0.000 1.968 371 A HA -0.111 4.216 4.320 0.011 0.000 0.217 371 A C 0.857 178.430 177.584 -0.019 0.000 1.169 371 A CA 1.151 53.170 52.037 -0.031 0.000 0.638 371 A CB -0.161 18.812 19.000 -0.044 0.000 0.812 371 A HN 0.729 nan 8.150 nan 0.000 0.446 372 E N 0.806 120.999 120.200 -0.011 0.000 2.652 372 E HA -0.117 4.240 4.350 0.011 0.000 0.255 372 E C 0.434 177.031 176.600 -0.005 0.000 0.952 372 E CA 0.718 57.113 56.400 -0.009 0.000 0.947 372 E CB -0.393 29.305 29.700 -0.004 0.000 0.912 372 E HN 0.499 nan 8.360 nan 0.000 0.489 373 N N 2.885 121.581 118.700 -0.006 0.000 2.782 373 N HA -0.289 4.458 4.740 0.011 0.000 0.251 373 N C -0.796 174.716 175.510 0.003 0.000 1.101 373 N CA 0.560 53.610 53.050 -0.001 0.000 0.764 373 N CB -1.008 37.481 38.487 0.004 0.000 1.122 373 N HN 0.678 nan 8.380 nan 0.000 0.561 374 N N 1.236 119.935 118.700 -0.002 0.000 2.479 374 N HA 0.110 4.857 4.740 0.011 0.000 0.257 374 N C -0.908 174.605 175.510 0.004 0.000 1.232 374 N CA 0.672 53.723 53.050 0.002 0.000 0.920 374 N CB 0.688 39.170 38.487 -0.007 0.000 1.105 374 N HN 0.200 nan 8.380 nan 0.000 0.444 375 E N 1.320 121.523 120.200 0.005 0.000 2.293 375 E HA 0.263 4.620 4.350 0.011 0.000 0.270 375 E C -0.995 175.577 176.600 -0.046 0.000 0.879 375 E CA -0.811 55.588 56.400 -0.002 0.000 0.756 375 E CB 1.903 31.607 29.700 0.007 0.000 1.208 375 E HN 0.456 nan 8.360 nan 0.000 0.428 376 R N 2.370 122.840 120.500 -0.050 0.000 2.294 376 R HA 0.302 4.648 4.340 0.011 0.000 0.319 376 R C -0.894 175.227 176.300 -0.299 0.000 0.984 376 R CA -0.476 55.514 56.100 -0.183 0.000 0.861 376 R CB 0.553 30.795 30.300 -0.096 0.000 1.104 376 R HN 0.338 nan 8.270 nan 0.000 0.451 377 N N 3.740 122.070 118.700 -0.617 0.000 2.392 377 N HA 0.269 5.016 4.740 0.011 0.000 0.283 377 N C -1.260 173.881 175.510 -0.616 0.000 1.003 377 N CA -0.214 52.493 53.050 -0.572 0.000 0.892 377 N CB 1.094 39.057 38.487 -0.874 0.000 1.193 377 N HN 0.309 nan 8.380 nan 0.000 0.487 378 F N 0.910 120.766 119.950 -0.156 0.000 2.399 378 F HA 0.379 4.913 4.527 0.013 0.000 0.328 378 F C 1.500 177.274 175.800 -0.044 0.000 1.084 378 F CA -0.644 57.310 58.000 -0.077 0.000 1.053 378 F CB 1.340 40.291 39.000 -0.082 0.000 1.209 378 F HN 0.316 nan 8.300 nan 0.000 0.502 379 L N 1.873 123.189 121.223 0.155 0.000 2.766 379 L HA 0.523 4.870 4.340 0.011 0.000 0.242 379 L C 0.182 177.099 176.870 0.080 0.000 1.136 379 L CA 0.025 54.931 54.840 0.109 0.000 0.933 379 L CB 0.082 42.201 42.059 0.100 0.000 1.241 379 L HN 0.641 nan 8.230 nan 0.000 0.522 380 A N -0.634 122.246 122.820 0.100 0.000 2.606 380 A HA 0.819 5.146 4.320 0.011 0.000 0.293 380 A C -0.142 177.431 177.584 -0.019 0.000 1.082 380 A CA -0.087 51.969 52.037 0.031 0.000 0.685 380 A CB 1.203 20.222 19.000 0.031 0.000 1.284 380 A HN 0.185 nan 8.150 nan 0.000 0.408 381 G N -0.526 108.234 108.800 -0.067 0.000 2.661 381 G HA2 -0.013 3.954 3.960 0.011 0.000 0.685 381 G HA3 -0.013 3.954 3.960 0.011 0.000 0.685 381 G C 0.343 175.168 174.900 -0.126 0.000 1.298 381 G CA 0.342 45.361 45.100 -0.134 0.000 0.855 381 G HN 1.274 nan 8.290 nan 0.000 0.560 382 H N 0.652 119.568 119.070 -0.256 0.000 2.294 382 H HA 0.093 4.656 4.556 0.012 0.000 0.306 382 H C 1.359 176.549 175.328 -0.229 0.000 1.065 382 H CA 1.586 57.509 56.048 -0.209 0.000 1.343 382 H CB 0.218 29.870 29.762 -0.185 0.000 1.396 382 H HN 0.424 nan 8.280 nan 0.000 0.506 383 K N 1.117 121.343 120.400 -0.290 0.000 2.185 383 K HA 0.025 4.352 4.320 0.011 0.000 0.271 383 K C 0.217 176.664 176.600 -0.256 0.000 1.013 383 K CA 0.020 56.142 56.287 -0.275 0.000 0.943 383 K CB 0.908 33.239 32.500 -0.283 0.000 0.998 383 K HN 0.295 nan 8.250 nan 0.000 0.468 384 E N -0.190 119.967 120.200 -0.072 0.000 2.883 384 E HA -0.294 4.063 4.350 0.011 0.000 0.271 384 E C -0.391 176.268 176.600 0.098 0.000 1.049 384 E CA 0.215 56.650 56.400 0.059 0.000 0.817 384 E CB -1.205 28.615 29.700 0.201 0.000 1.407 384 E HN 0.487 nan 8.360 nan 0.000 0.434 385 N N 1.283 119.982 118.700 -0.001 0.000 2.415 385 N HA 0.091 4.838 4.740 0.011 0.000 0.250 385 N C 1.074 176.599 175.510 0.026 0.000 1.127 385 N CA 0.582 53.647 53.050 0.026 0.000 0.945 385 N CB 1.336 39.789 38.487 -0.056 0.000 1.196 385 N HN 0.144 nan 8.380 nan 0.000 0.499 386 V N 3.201 123.150 119.914 0.058 0.000 2.594 386 V HA -0.158 3.969 4.120 0.011 0.000 0.253 386 V C 2.055 178.187 176.094 0.064 0.000 1.069 386 V CA 1.055 63.389 62.300 0.057 0.000 1.082 386 V CB -0.637 31.229 31.823 0.071 0.000 0.680 386 V HN 0.552 nan 8.190 nan 0.000 0.469 387 I N 0.512 121.126 120.570 0.073 0.000 2.286 387 I HA -0.168 4.009 4.170 0.011 0.000 0.248 387 I C 2.764 178.915 176.117 0.056 0.000 1.115 387 I CA 1.679 63.035 61.300 0.094 0.000 1.392 387 I CB -1.142 36.907 38.000 0.081 0.000 1.065 387 I HN 0.322 nan 8.210 nan 0.000 0.418 388 R N 0.647 121.151 120.500 0.006 0.000 2.339 388 R HA -0.072 4.274 4.340 0.011 0.000 0.199 388 R C 1.561 177.854 176.300 -0.012 0.000 1.018 388 R CA 0.441 56.526 56.100 -0.026 0.000 1.036 388 R CB 0.071 30.316 30.300 -0.091 0.000 0.899 388 R HN 0.413 nan 8.270 nan 0.000 0.473 389 Q N -0.168 119.639 119.800 0.012 0.000 2.282 389 Q HA 0.181 4.528 4.340 0.011 0.000 0.206 389 Q C 0.143 176.159 176.000 0.027 0.000 0.878 389 Q CA 0.233 56.045 55.803 0.014 0.000 0.944 389 Q CB 0.737 29.485 28.738 0.018 0.000 1.100 389 Q HN 0.324 nan 8.270 nan 0.000 0.509 390 I N 3.415 124.012 120.570 0.045 0.000 2.396 390 I HA 0.115 4.291 4.170 0.011 0.000 0.289 390 I C -1.964 174.179 176.117 0.043 0.000 1.056 390 I CA -1.810 59.521 61.300 0.051 0.000 1.365 390 I CB 0.764 38.814 38.000 0.084 0.000 1.407 390 I HN -0.190 nan 8.210 nan 0.000 0.509 391 P HA -0.020 nan 4.420 nan 0.000 0.265 391 P C 0.488 177.807 177.300 0.031 0.000 1.187 391 P CA -0.156 62.959 63.100 0.024 0.000 0.766 391 P CB 0.436 32.145 31.700 0.016 0.000 0.820 392 R N 2.708 123.226 120.500 0.028 0.000 2.127 392 R HA -0.186 4.161 4.340 0.011 0.000 0.238 392 R C 1.186 177.506 176.300 0.032 0.000 1.134 392 R CA 1.264 57.385 56.100 0.035 0.000 0.975 392 R CB -0.697 29.618 30.300 0.026 0.000 0.865 392 R HN 0.353 nan 8.270 nan 0.000 0.447 393 Q N 0.758 120.570 119.800 0.021 0.000 2.369 393 Q HA 0.019 4.366 4.340 0.011 0.000 0.206 393 Q C 2.120 178.127 176.000 0.012 0.000 0.963 393 Q CA 0.953 56.766 55.803 0.016 0.000 0.894 393 Q CB 0.175 28.919 28.738 0.009 0.000 0.965 393 Q HN 0.329 nan 8.270 nan 0.000 0.475 394 V N -0.158 119.764 119.914 0.013 0.000 2.685 394 V HA -0.073 4.053 4.120 0.011 0.000 0.244 394 V C 2.178 178.274 176.094 0.003 0.000 1.054 394 V CA 1.036 63.335 62.300 -0.001 0.000 1.076 394 V CB -0.258 31.562 31.823 -0.005 0.000 0.725 394 V HN 0.208 nan 8.190 nan 0.000 0.467 395 S N 0.194 115.926 115.700 0.053 0.000 2.365 395 S HA -0.286 4.191 4.470 0.011 0.000 0.225 395 S C 1.870 176.549 174.600 0.131 0.000 1.039 395 S CA 1.904 60.189 58.200 0.141 0.000 1.033 395 S CB -0.468 62.842 63.200 0.184 0.000 0.887 395 S HN 0.597 nan 8.310 nan 0.000 0.447 396 D N 0.977 121.427 120.400 0.084 0.000 2.133 396 D HA -0.098 4.549 4.640 0.011 0.000 0.195 396 D C 1.699 178.017 176.300 0.030 0.000 0.997 396 D CA 1.030 55.068 54.000 0.064 0.000 0.840 396 D CB -0.177 40.646 40.800 0.039 0.000 0.947 396 D HN 0.320 nan 8.370 nan 0.000 0.452 397 L N -0.342 120.876 121.223 -0.008 0.000 2.341 397 L HA -0.022 4.325 4.340 0.011 0.000 0.214 397 L C 2.451 179.264 176.870 -0.094 0.000 1.115 397 L CA 0.672 55.489 54.840 -0.038 0.000 0.820 397 L CB -0.029 42.006 42.059 -0.040 0.000 0.944 397 L HN -0.074 nan 8.230 nan 0.000 0.452 398 T N -0.713 113.741 114.554 -0.167 0.000 2.851 398 T HA 0.043 4.400 4.350 0.011 0.000 0.262 398 T C 0.309 174.693 174.700 -0.527 0.000 1.043 398 T CA 0.932 62.787 62.100 -0.408 0.000 1.140 398 T CB -0.050 68.445 68.868 -0.623 0.000 0.872 398 T HN -0.100 nan 8.240 nan 0.000 0.446 399 F N 0.532 120.478 119.950 -0.006 0.000 2.541 399 F HA 0.407 4.941 4.527 0.011 0.000 0.331 399 F C -1.395 174.402 175.800 -0.006 0.000 1.057 399 F CA -2.429 55.568 58.000 -0.006 0.000 0.975 399 F CB 0.577 39.574 39.000 -0.005 0.000 1.246 399 F HN -0.222 nan 8.300 nan 0.000 0.484 400 P HA 0.008 nan 4.420 nan 0.000 0.216 400 P C 0.671 178.025 177.300 0.090 0.000 1.153 400 P CA 0.873 64.038 63.100 0.109 0.000 0.844 400 P CB -0.106 31.643 31.700 0.082 0.000 0.787 401 G N 0.550 109.408 108.800 0.095 0.000 2.684 401 G HA2 0.268 4.235 3.960 0.011 0.000 0.255 401 G HA3 0.268 4.235 3.960 0.011 0.000 0.255 401 G C 0.081 175.020 174.900 0.066 0.000 1.219 401 G CA 0.107 45.240 45.100 0.055 0.000 0.901 401 G HN 0.388 nan 8.290 nan 0.000 0.548 402 S N -1.022 114.702 115.700 0.040 0.000 2.632 402 S HA 0.448 4.925 4.470 0.011 0.000 0.267 402 S C 1.758 176.385 174.600 0.045 0.000 1.276 402 S CA 0.230 58.453 58.200 0.039 0.000 0.998 402 S CB 1.217 64.430 63.200 0.023 0.000 0.953 402 S HN 1.073 nan 8.310 nan 0.000 0.547 403 G N 1.019 109.846 108.800 0.045 0.000 2.476 403 G HA2 -0.200 3.767 3.960 0.011 0.000 0.218 403 G HA3 -0.200 3.767 3.960 0.011 0.000 0.218 403 G C 1.250 176.167 174.900 0.029 0.000 1.164 403 G CA 0.746 45.875 45.100 0.047 0.000 0.768 403 G HN 0.769 nan 8.290 nan 0.000 0.560 404 E N 0.848 121.059 120.200 0.018 0.000 2.077 404 E HA -0.098 4.259 4.350 0.011 0.000 0.193 404 E C 2.429 179.029 176.600 -0.000 0.000 0.989 404 E CA 0.994 57.398 56.400 0.008 0.000 0.800 404 E CB -0.346 29.358 29.700 0.007 0.000 0.746 404 E HN 0.642 nan 8.360 nan 0.000 0.452 405 E N 0.449 120.649 120.200 -0.000 0.000 2.051 405 E HA -0.114 4.243 4.350 0.011 0.000 0.192 405 E C 2.296 178.875 176.600 -0.035 0.000 0.991 405 E CA 1.080 57.472 56.400 -0.014 0.000 0.799 405 E CB -0.050 29.644 29.700 -0.009 0.000 0.748 405 E HN 0.026 nan 8.360 nan 0.000 0.449 406 V N 1.593 121.486 119.914 -0.036 0.000 2.287 406 V HA -0.301 3.825 4.120 0.011 0.000 0.248 406 V C 2.362 178.413 176.094 -0.072 0.000 1.053 406 V CA 2.128 64.374 62.300 -0.090 0.000 1.027 406 V CB -0.519 31.273 31.823 -0.052 0.000 0.646 406 V HN 0.293 nan 8.190 nan 0.000 0.447 407 E N -0.073 120.109 120.200 -0.030 0.000 2.049 407 E HA -0.272 4.085 4.350 0.011 0.000 0.198 407 E C 2.263 178.847 176.600 -0.028 0.000 1.007 407 E CA 1.882 58.268 56.400 -0.024 0.000 0.809 407 E CB -0.102 29.594 29.700 -0.008 0.000 0.749 407 E HN 0.709 nan 8.360 nan 0.000 0.450 408 E N 0.237 120.424 120.200 -0.023 0.000 2.058 408 E HA -0.228 4.129 4.350 0.011 0.000 0.194 408 E C 2.300 178.884 176.600 -0.027 0.000 0.997 408 E CA 1.028 57.417 56.400 -0.018 0.000 0.801 408 E CB -0.255 29.436 29.700 -0.015 0.000 0.746 408 E HN 0.214 nan 8.360 nan 0.000 0.450 409 L N 1.478 122.674 121.223 -0.045 0.000 2.013 409 L HA -0.207 4.140 4.340 0.011 0.000 0.212 409 L C 2.225 179.062 176.870 -0.055 0.000 1.073 409 L CA 1.632 56.437 54.840 -0.057 0.000 0.753 409 L CB -0.460 41.546 42.059 -0.089 0.000 0.890 409 L HN 0.113 nan 8.230 nan 0.000 0.432 410 L N -0.666 120.516 121.223 -0.067 0.000 2.187 410 L HA -0.170 4.177 4.340 0.011 0.000 0.213 410 L C 2.398 179.255 176.870 -0.022 0.000 1.100 410 L CA 0.875 55.679 54.840 -0.061 0.000 0.765 410 L CB -0.833 41.181 42.059 -0.075 0.000 0.904 410 L HN 0.344 nan 8.230 nan 0.000 0.437 411 E N 0.027 120.226 120.200 -0.001 0.000 2.285 411 E HA -0.109 4.248 4.350 0.011 0.000 0.194 411 E C 1.668 178.296 176.600 0.047 0.000 0.997 411 E CA 0.503 56.936 56.400 0.056 0.000 0.845 411 E CB -0.360 29.365 29.700 0.042 0.000 0.782 411 E HN 0.618 nan 8.360 nan 0.000 0.491 412 N N 0.821 119.525 118.700 0.007 0.000 2.104 412 N HA -0.180 4.567 4.740 0.011 0.000 0.190 412 N C 0.917 176.419 175.510 -0.014 0.000 1.024 412 N CA 0.490 53.535 53.050 -0.009 0.000 0.853 412 N CB -0.017 38.458 38.487 -0.020 0.000 1.008 412 N HN -0.023 nan 8.380 nan 0.000 0.424 413 Q N 1.549 121.342 119.800 -0.010 0.000 2.307 413 Q HA 0.026 4.373 4.340 0.011 0.000 0.261 413 Q C 0.067 176.050 176.000 -0.028 0.000 1.051 413 Q CA 0.194 55.980 55.803 -0.029 0.000 0.911 413 Q CB 0.840 29.555 28.738 -0.039 0.000 1.227 413 Q HN -0.092 nan 8.270 nan 0.000 0.418 414 K N 2.333 122.689 120.400 -0.075 0.000 2.186 414 K HA 0.097 4.424 4.320 0.011 0.000 0.202 414 K C 0.084 176.594 176.600 -0.150 0.000 1.052 414 K CA 0.603 56.799 56.287 -0.152 0.000 0.965 414 K CB 0.246 32.662 32.500 -0.139 0.000 0.746 414 K HN 0.619 nan 8.250 nan 0.000 0.457 415 E N 0.842 120.979 120.200 -0.105 0.000 2.391 415 E HA 0.136 4.493 4.350 0.011 0.000 0.255 415 E C -0.385 176.096 176.600 -0.199 0.000 1.187 415 E CA 0.182 56.515 56.400 -0.111 0.000 0.941 415 E CB 0.835 30.487 29.700 -0.080 0.000 1.010 415 E HN -0.172 nan 8.360 nan 0.000 0.458 416 S N -0.373 115.142 115.700 -0.309 0.000 2.536 416 S HA 0.388 4.865 4.470 0.011 0.000 0.287 416 S C -0.693 173.446 174.600 -0.769 0.000 1.101 416 S CA -0.518 57.237 58.200 -0.743 0.000 0.950 416 S CB 0.668 63.193 63.200 -1.126 0.000 1.056 416 S HN 0.611 nan 8.310 nan 0.000 0.481 417 Y N 0.123 120.066 120.300 -0.595 0.000 2.723 417 Y HA -0.332 4.225 4.550 0.012 0.000 0.485 417 Y C 0.043 175.666 175.900 -0.462 0.000 1.075 417 Y CA 1.299 58.939 58.100 -0.767 0.000 3.005 417 Y CB -1.509 36.296 38.460 -1.091 0.000 0.954 417 Y HN 0.601 nan 8.280 nan 0.000 0.570 418 F N 0.668 120.672 119.950 0.090 0.000 2.482 418 F HA 0.626 5.160 4.527 0.011 0.000 0.331 418 F C 0.321 176.063 175.800 -0.095 0.000 1.115 418 F CA -0.830 57.208 58.000 0.063 0.000 0.955 418 F CB 1.948 40.996 39.000 0.080 0.000 1.136 418 F HN 0.077 nan 8.300 nan 0.000 0.452 419 V N -1.307 118.564 119.914 -0.071 0.000 3.160 419 V HA 0.621 4.747 4.120 0.011 0.000 0.310 419 V C -1.138 174.499 176.094 -0.760 0.000 1.181 419 V CA -1.036 60.962 62.300 -0.503 0.000 1.047 419 V CB 1.943 33.621 31.823 -0.243 0.000 1.068 419 V HN 0.606 nan 8.190 nan 0.000 0.441 420 D N 1.299 121.120 120.400 -0.964 0.000 2.371 420 D HA 0.513 5.160 4.640 0.011 0.000 0.256 420 D C 0.493 176.711 176.300 -0.136 0.000 1.193 420 D CA 1.223 54.965 54.000 -0.429 0.000 0.881 420 D CB 1.036 41.764 40.800 -0.120 0.000 1.143 420 D HN 1.069 nan 8.370 nan 0.000 0.473 421 G N 0.000 108.790 108.800 -0.017 0.000 5.446 421 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 421 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 421 G CA 0.000 45.112 45.100 0.021 0.000 0.502 421 G HN 0.000 nan 8.290 nan 0.000 0.925