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 2o3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.966 174.900 0.110 0.000 0.946 2 G CA 0.000 45.216 45.100 0.193 0.000 0.502 3 L N 0.762 122.025 121.223 0.067 0.000 2.399 3 L HA 0.413 4.754 4.340 0.001 0.000 0.266 3 L C 0.852 177.726 176.870 0.007 0.000 1.114 3 L CA -0.853 54.004 54.840 0.029 0.000 0.804 3 L CB 1.101 43.177 42.059 0.028 0.000 1.146 3 L HN 0.534 nan 8.230 nan 0.000 0.451 4 E N 1.944 122.135 120.200 -0.015 0.000 2.418 4 E HA 0.135 4.485 4.350 0.001 0.000 0.261 4 E C -0.841 175.758 176.600 -0.002 0.000 1.070 4 E CA 0.285 56.672 56.400 -0.022 0.000 0.931 4 E CB 0.718 30.401 29.700 -0.029 0.000 0.954 4 E HN 0.415 nan 8.360 nan 0.000 0.439 5 K N 0.566 120.969 120.400 0.005 0.000 2.480 5 K HA 0.517 4.838 4.320 0.001 0.000 0.258 5 K C -0.460 176.144 176.600 0.006 0.000 0.990 5 K CA -0.656 55.637 56.287 0.009 0.000 0.857 5 K CB 2.384 34.896 32.500 0.020 0.000 1.384 5 K HN 0.385 nan 8.250 nan 0.000 0.446 6 T N -0.599 113.956 114.554 0.002 0.000 2.647 6 T HA 0.522 4.873 4.350 0.001 0.000 0.295 6 T C -1.462 173.237 174.700 -0.002 0.000 1.126 6 T CA -0.660 61.439 62.100 -0.003 0.000 1.040 6 T CB 1.323 70.187 68.868 -0.008 0.000 1.472 6 T HN 0.397 nan 8.240 nan 0.000 0.500 7 V N 1.367 121.279 119.914 -0.004 0.000 2.716 7 V HA 0.623 4.744 4.120 0.001 0.000 0.304 7 V C 1.236 177.325 176.094 -0.009 0.000 1.053 7 V CA -0.514 61.782 62.300 -0.006 0.000 0.984 7 V CB 1.245 33.065 31.823 -0.005 0.000 1.021 7 V HN 0.943 nan 8.190 nan 0.000 0.467 8 K N 1.304 121.697 120.400 -0.013 0.000 2.097 8 K HA -0.001 4.320 4.320 0.001 0.000 0.205 8 K C 0.580 177.171 176.600 -0.015 0.000 1.050 8 K CA 1.903 58.182 56.287 -0.013 0.000 0.938 8 K CB 0.104 32.595 32.500 -0.015 0.000 0.718 8 K HN 0.991 nan 8.250 nan 0.000 0.442 9 E N -0.198 119.988 120.200 -0.023 0.000 2.445 9 E HA 0.256 4.606 4.350 0.001 0.000 0.279 9 E C -1.429 175.141 176.600 -0.051 0.000 1.018 9 E CA -1.021 55.362 56.400 -0.029 0.000 0.816 9 E CB 1.081 30.762 29.700 -0.031 0.000 1.356 9 E HN -0.211 nan 8.360 nan 0.000 0.462 10 K N 0.987 121.346 120.400 -0.069 0.000 2.527 10 K HA 0.124 4.445 4.320 0.001 0.000 0.278 10 K C -0.380 176.138 176.600 -0.137 0.000 0.981 10 K CA 0.538 56.743 56.287 -0.136 0.000 1.009 10 K CB 0.203 32.610 32.500 -0.155 0.000 0.895 10 K HN 0.304 nan 8.250 nan 0.000 0.493 11 L N 1.389 122.516 121.223 -0.160 0.000 2.370 11 L HA 0.398 4.739 4.340 0.001 0.000 0.266 11 L C -0.324 176.370 176.870 -0.294 0.000 1.002 11 L CA -0.795 53.918 54.840 -0.213 0.000 0.818 11 L CB 2.186 44.188 42.059 -0.095 0.000 1.325 11 L HN 0.753 nan 8.230 nan 0.000 0.418 12 S N 0.693 116.083 115.700 -0.518 0.000 2.548 12 S HA 0.868 5.339 4.470 0.001 0.000 0.286 12 S C -1.110 173.061 174.600 -0.715 0.000 1.098 12 S CA -0.666 57.296 58.200 -0.396 0.000 0.930 12 S CB 1.894 64.982 63.200 -0.186 0.000 1.070 12 S HN 0.334 nan 8.310 nan 0.000 0.480 13 F N 0.171 120.168 119.950 0.078 0.000 2.613 13 F HA 0.727 5.254 4.527 0.001 0.000 0.310 13 F C -0.181 175.660 175.800 0.068 0.000 1.085 13 F CA -0.573 57.495 58.000 0.112 0.000 0.945 13 F CB 2.273 41.433 39.000 0.267 0.000 1.298 13 F HN 0.918 nan 8.300 nan 0.000 0.455 14 E N 0.377 120.694 120.200 0.196 0.000 2.407 14 E HA 0.831 5.181 4.350 0.001 0.000 0.279 14 E C -0.906 175.585 176.600 -0.182 0.000 1.012 14 E CA -1.385 55.009 56.400 -0.011 0.000 0.800 14 E CB 2.576 32.300 29.700 0.040 0.000 1.276 14 E HN 0.997 nan 8.360 nan 0.000 0.452 15 G N -0.065 108.370 108.800 -0.607 0.000 2.337 15 G HA2 0.285 4.245 3.960 0.001 0.000 0.298 15 G HA3 0.285 4.245 3.960 0.001 0.000 0.298 15 G C -1.498 173.060 174.900 -0.570 0.000 1.335 15 G CA -0.377 44.368 45.100 -0.591 0.000 0.875 15 G HN 0.639 nan 8.290 nan 0.000 0.579 16 V N 0.256 120.022 119.914 -0.247 0.000 2.811 16 V HA 0.611 4.732 4.120 0.001 0.000 0.302 16 V C 1.235 177.280 176.094 -0.081 0.000 1.063 16 V CA 0.832 63.074 62.300 -0.098 0.000 1.088 16 V CB 1.219 33.049 31.823 0.012 0.000 0.982 16 V HN 1.688 nan 8.190 nan 0.000 0.485 17 G N 4.429 113.198 108.800 -0.052 0.000 2.395 17 G HA2 0.359 4.320 3.960 0.001 0.000 0.283 17 G HA3 0.359 4.320 3.960 0.001 0.000 0.283 17 G C 0.643 175.506 174.900 -0.062 0.000 1.178 17 G CA -0.322 44.752 45.100 -0.044 0.000 0.837 17 G HN 0.921 nan 8.290 nan 0.000 0.518 18 I N 0.805 121.305 120.570 -0.117 0.000 2.361 18 I HA -0.146 4.025 4.170 0.001 0.000 0.251 18 I C 1.881 177.856 176.117 -0.236 0.000 1.133 18 I CA 1.006 62.182 61.300 -0.205 0.000 1.413 18 I CB 0.184 37.999 38.000 -0.308 0.000 1.073 18 I HN 0.558 nan 8.210 nan 0.000 0.424 19 H N -0.488 118.554 119.070 -0.046 0.000 2.361 19 H HA 0.012 4.569 4.556 0.001 0.000 0.308 19 H C 2.352 177.647 175.328 -0.055 0.000 1.053 19 H CA 1.958 57.973 56.048 -0.055 0.000 1.377 19 H CB -0.630 29.099 29.762 -0.055 0.000 1.434 19 H HN 0.368 nan 8.280 nan 0.000 0.548 20 T N -1.956 112.645 114.554 0.079 0.000 2.915 20 T HA 0.042 4.393 4.350 0.001 0.000 0.269 20 T C 1.835 176.544 174.700 0.015 0.000 1.071 20 T CA 1.259 63.374 62.100 0.026 0.000 1.132 20 T CB -0.438 68.435 68.868 0.009 0.000 0.878 20 T HN 0.548 nan 8.240 nan 0.000 0.479 21 G N 1.299 110.106 108.800 0.011 0.000 2.168 21 G HA2 -0.242 3.719 3.960 0.001 0.000 0.263 21 G HA3 -0.242 3.719 3.960 0.001 0.000 0.263 21 G C -0.236 174.683 174.900 0.032 0.000 0.977 21 G CA 0.342 45.449 45.100 0.012 0.000 0.659 21 G HN 0.712 nan 8.290 nan 0.000 0.533 22 E N -1.083 119.137 120.200 0.034 0.000 2.227 22 E HA 0.555 4.906 4.350 0.001 0.000 0.268 22 E C -0.648 176.006 176.600 0.090 0.000 0.990 22 E CA -1.133 55.306 56.400 0.066 0.000 0.856 22 E CB 1.308 31.036 29.700 0.046 0.000 1.159 22 E HN 0.203 nan 8.360 nan 0.000 0.401 23 Y N 1.094 121.401 120.300 0.012 0.000 2.359 23 Y HA 0.166 4.716 4.550 0.001 0.000 0.334 23 Y C -0.300 175.618 175.900 0.031 0.000 1.058 23 Y CA 0.471 58.584 58.100 0.023 0.000 1.244 23 Y CB 0.825 39.297 38.460 0.020 0.000 1.187 23 Y HN 0.334 nan 8.280 nan 0.000 0.510 24 S N 4.909 120.481 115.700 -0.213 0.000 2.671 24 S HA 0.600 5.071 4.470 0.001 0.000 0.299 24 S C -1.459 173.089 174.600 -0.086 0.000 1.116 24 S CA -1.064 57.096 58.200 -0.068 0.000 0.912 24 S CB 1.850 65.027 63.200 -0.038 0.000 1.130 24 S HN 0.585 nan 8.310 nan 0.000 0.501 25 K N 1.489 121.911 120.400 0.037 0.000 2.498 25 K HA 0.644 4.965 4.320 0.001 0.000 0.254 25 K C -1.875 174.796 176.600 0.119 0.000 0.933 25 K CA -0.556 55.780 56.287 0.083 0.000 0.806 25 K CB 1.009 33.578 32.500 0.114 0.000 1.301 25 K HN 0.538 nan 8.250 nan 0.000 0.432 26 L N 4.784 126.109 121.223 0.170 0.000 2.342 26 L HA 0.616 4.956 4.340 0.001 0.000 0.271 26 L C -0.547 176.413 176.870 0.151 0.000 1.008 26 L CA -1.114 53.841 54.840 0.192 0.000 0.818 26 L CB 1.888 44.103 42.059 0.260 0.000 1.296 26 L HN 0.567 nan 8.230 nan 0.000 0.427 27 I N 3.231 123.857 120.570 0.093 0.000 2.503 27 I HA 0.261 4.431 4.170 0.001 0.000 0.282 27 I C -0.958 175.059 176.117 -0.166 0.000 1.059 27 I CA -0.477 60.777 61.300 -0.077 0.000 1.081 27 I CB 2.181 40.112 38.000 -0.115 0.000 1.210 27 I HN 0.346 nan 8.210 nan 0.000 0.450 28 I N 6.061 126.550 120.570 -0.135 0.000 2.322 28 I HA 0.178 4.349 4.170 0.001 0.000 0.292 28 I C 0.373 176.360 176.117 -0.217 0.000 1.060 28 I CA 0.005 61.248 61.300 -0.095 0.000 1.309 28 I CB -0.160 37.853 38.000 0.021 0.000 1.415 28 I HN 0.357 nan 8.210 nan 0.000 0.492 29 H N 6.950 126.010 119.070 -0.017 0.000 2.473 29 H HA 0.374 4.930 4.556 0.001 0.000 0.327 29 H C -2.245 173.061 175.328 -0.037 0.000 1.105 29 H CA -1.905 54.125 56.048 -0.030 0.000 1.280 29 H CB 1.228 30.962 29.762 -0.046 0.000 1.450 29 H HN 0.259 nan 8.280 nan 0.000 0.492 30 P HA 0.069 nan 4.420 nan 0.000 0.272 30 P C -0.096 177.215 177.300 0.018 0.000 1.223 30 P CA 0.122 63.238 63.100 0.026 0.000 0.784 30 P CB 1.084 32.793 31.700 0.015 0.000 0.923 31 E N 0.796 120.991 120.200 -0.008 0.000 2.413 31 E HA 0.210 4.560 4.350 0.001 0.000 0.277 31 E C -0.483 176.097 176.600 -0.033 0.000 0.958 31 E CA -0.831 55.552 56.400 -0.029 0.000 0.779 31 E CB 1.950 31.623 29.700 -0.044 0.000 1.278 31 E HN 0.421 nan 8.360 nan 0.000 0.456 32 K N 0.379 120.754 120.400 -0.042 0.000 2.118 32 K HA 0.332 4.653 4.320 0.001 0.000 0.240 32 K C -0.238 176.338 176.600 -0.040 0.000 1.035 32 K CA -0.532 55.733 56.287 -0.037 0.000 0.899 32 K CB 0.442 32.918 32.500 -0.040 0.000 1.085 32 K HN 0.100 nan 8.250 nan 0.000 0.498 33 E N -0.286 119.894 120.200 -0.033 0.000 2.442 33 E HA 0.107 4.457 4.350 0.001 0.000 0.262 33 E C 0.852 177.427 176.600 -0.040 0.000 1.004 33 E CA 1.664 58.044 56.400 -0.033 0.000 0.928 33 E CB 0.174 29.859 29.700 -0.025 0.000 0.937 33 E HN 0.838 nan 8.360 nan 0.000 0.446 34 G N 2.163 110.937 108.800 -0.042 0.000 2.189 34 G HA2 -0.366 3.594 3.960 0.001 0.000 0.267 34 G HA3 -0.366 3.594 3.960 0.001 0.000 0.267 34 G C 1.185 176.047 174.900 -0.063 0.000 0.975 34 G CA 0.786 45.858 45.100 -0.047 0.000 0.644 34 G HN 0.549 nan 8.290 nan 0.000 0.537 35 T N 0.113 114.624 114.554 -0.072 0.000 2.770 35 T HA 0.389 4.740 4.350 0.001 0.000 0.263 35 T C 1.896 176.531 174.700 -0.109 0.000 1.039 35 T CA 2.212 64.254 62.100 -0.097 0.000 1.142 35 T CB -0.397 68.412 68.868 -0.098 0.000 0.868 35 T HN 2.246 nan 8.240 nan 0.000 0.435 36 G N 0.884 109.623 108.800 -0.101 0.000 2.631 36 G HA2 -0.064 3.896 3.960 0.001 0.000 0.504 36 G HA3 -0.064 3.896 3.960 0.001 0.000 0.504 36 G C -1.035 173.764 174.900 -0.169 0.000 1.306 36 G CA -0.885 44.138 45.100 -0.129 0.000 0.897 36 G HN 0.284 nan 8.290 nan 0.000 0.520 37 I N 1.680 122.099 120.570 -0.252 0.000 2.353 37 I HA 0.645 4.815 4.170 0.001 0.000 0.293 37 I C 0.902 176.832 176.117 -0.311 0.000 0.992 37 I CA -0.160 60.951 61.300 -0.315 0.000 1.268 37 I CB 1.039 38.752 38.000 -0.478 0.000 1.387 37 I HN 0.925 nan 8.210 nan 0.000 0.478 38 R N 4.421 124.734 120.500 -0.312 0.000 2.680 38 R HA 0.624 4.964 4.340 0.001 0.000 0.269 38 R C -1.963 174.172 176.300 -0.276 0.000 1.026 38 R CA -0.715 55.252 56.100 -0.223 0.000 0.889 38 R CB 1.384 31.649 30.300 -0.058 0.000 1.241 38 R HN 0.133 nan 8.270 nan 0.000 0.463 39 F N 0.826 120.773 119.950 -0.006 0.000 2.450 39 F HA 0.639 5.167 4.527 0.001 0.000 0.328 39 F C -0.365 175.490 175.800 0.092 0.000 1.068 39 F CA -0.796 57.221 58.000 0.029 0.000 1.007 39 F CB 1.519 40.500 39.000 -0.032 0.000 1.251 39 F HN 0.447 nan 8.300 nan 0.000 0.492 40 F N 2.407 122.397 119.950 0.066 0.000 2.585 40 F HA 0.510 5.037 4.527 0.001 0.000 0.319 40 F C -1.115 174.633 175.800 -0.088 0.000 1.165 40 F CA -0.803 57.089 58.000 -0.181 0.000 0.949 40 F CB 1.274 40.067 39.000 -0.344 0.000 1.218 40 F HN 0.387 nan 8.300 nan 0.000 0.453 41 K N 5.099 125.090 120.400 -0.682 0.000 2.553 41 K HA 0.314 4.635 4.320 0.001 0.000 0.250 41 K C -0.722 175.505 176.600 -0.621 0.000 0.953 41 K CA -0.583 55.398 56.287 -0.510 0.000 0.800 41 K CB 1.103 33.468 32.500 -0.225 0.000 1.243 41 K HN 0.734 nan 8.250 nan 0.000 0.435 42 N N 2.735 121.129 118.700 -0.509 0.000 2.699 42 N HA -0.221 4.520 4.740 0.001 0.000 0.256 42 N C 0.500 175.754 175.510 -0.428 0.000 0.993 42 N CA 1.674 54.508 53.050 -0.361 0.000 0.759 42 N CB -1.139 37.221 38.487 -0.211 0.000 0.906 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -2.684 105.685 108.800 -0.719 0.000 2.168 43 G HA2 -0.331 3.629 3.960 0.001 0.000 0.263 43 G HA3 -0.331 3.629 3.960 0.001 0.000 0.263 43 G C 0.055 174.764 174.900 -0.319 0.000 0.977 43 G CA 0.555 45.417 45.100 -0.397 0.000 0.659 43 G HN 0.520 nan 8.290 nan 0.000 0.533 44 V N 0.316 119.905 119.914 -0.542 0.000 2.495 44 V HA 0.585 4.706 4.120 0.001 0.000 0.298 44 V C -0.196 175.808 176.094 -0.151 0.000 1.031 44 V CA -1.208 60.984 62.300 -0.180 0.000 0.871 44 V CB 1.512 33.279 31.823 -0.094 0.000 0.988 44 V HN 0.214 nan 8.190 nan 0.000 0.432 45 Y N 4.609 125.032 120.300 0.204 0.000 2.327 45 Y HA 0.551 5.102 4.550 0.001 0.000 0.336 45 Y C 0.390 176.315 175.900 0.040 0.000 1.035 45 Y CA -0.318 57.892 58.100 0.183 0.000 1.165 45 Y CB 1.142 39.683 38.460 0.135 0.000 1.181 45 Y HN 0.446 nan 8.280 nan 0.000 0.494 46 I N 6.717 127.343 120.570 0.094 0.000 2.405 46 I HA 0.296 4.467 4.170 0.001 0.000 0.280 46 I C -2.567 173.382 176.117 -0.279 0.000 1.027 46 I CA -2.337 58.859 61.300 -0.173 0.000 1.161 46 I CB 1.156 39.145 38.000 -0.020 0.000 1.300 46 I HN 0.332 nan 8.210 nan 0.000 0.463 47 P HA -0.027 nan 4.420 nan 0.000 0.265 47 P C -0.008 177.110 177.300 -0.303 0.000 1.193 47 P CA -0.100 62.689 63.100 -0.519 0.000 0.765 47 P CB 0.718 32.002 31.700 -0.693 0.000 0.823 48 A N 5.015 127.743 122.820 -0.152 0.000 3.026 48 A HA 0.163 4.484 4.320 0.001 0.000 0.272 48 A C 0.354 177.884 177.584 -0.090 0.000 1.782 48 A CA 0.156 52.167 52.037 -0.043 0.000 1.451 48 A CB -0.838 18.073 19.000 -0.148 0.000 1.081 48 A HN 0.444 nan 8.150 nan 0.000 0.611 49 R N -0.852 119.656 120.500 0.012 0.000 2.837 49 R HA 0.378 4.719 4.340 0.001 0.000 0.271 49 R C 0.808 177.156 176.300 0.079 0.000 0.993 49 R CA -0.542 55.576 56.100 0.030 0.000 0.931 49 R CB 0.919 31.231 30.300 0.021 0.000 1.206 49 R HN 0.779 nan 8.270 nan 0.000 0.474 50 H N 0.025 119.125 119.070 0.050 0.000 2.422 50 H HA -0.081 4.476 4.556 0.001 0.000 0.298 50 H C 0.676 175.988 175.328 -0.026 0.000 1.098 50 H CA 1.747 57.803 56.048 0.012 0.000 1.315 50 H CB 0.066 29.813 29.762 -0.026 0.000 1.382 50 H HN 0.601 nan 8.280 nan 0.000 0.523 51 E N 0.288 120.213 120.200 -0.459 0.000 2.265 51 E HA -0.091 4.260 4.350 0.001 0.000 0.196 51 E C 0.660 176.928 176.600 -0.553 0.000 0.996 51 E CA 1.094 57.201 56.400 -0.489 0.000 0.832 51 E CB -0.237 29.002 29.700 -0.768 0.000 0.756 51 E HN 0.660 nan 8.360 nan 0.000 0.491 52 F N -0.345 119.539 119.950 -0.111 0.000 2.727 52 F HA 0.140 4.667 4.527 0.001 0.000 0.302 52 F C 0.486 176.274 175.800 -0.020 0.000 1.097 52 F CA -0.357 57.607 58.000 -0.060 0.000 1.330 52 F CB 0.259 39.199 39.000 -0.100 0.000 1.084 52 F HN -0.250 nan 8.300 nan 0.000 0.578 53 V N 1.810 121.783 119.914 0.097 0.000 2.655 53 V HA 0.011 4.132 4.120 0.001 0.000 0.300 53 V C 1.084 177.211 176.094 0.054 0.000 1.044 53 V CA 0.351 62.691 62.300 0.066 0.000 1.095 53 V CB 1.189 33.043 31.823 0.052 0.000 0.952 53 V HN 0.237 nan 8.190 nan 0.000 0.485 54 V N 1.077 121.026 119.914 0.059 0.000 3.485 54 V HA 0.456 4.576 4.120 0.001 0.000 0.280 54 V C 0.164 176.330 176.094 0.119 0.000 1.495 54 V CA 0.236 62.578 62.300 0.069 0.000 1.018 54 V CB -0.312 31.548 31.823 0.062 0.000 0.818 54 V HN 0.907 nan 8.190 nan 0.000 0.436 55 H N 0.279 119.330 119.070 -0.030 0.000 3.085 55 H HA 0.601 5.158 4.556 0.001 0.000 0.356 55 H C 0.185 175.482 175.328 -0.052 0.000 1.178 55 H CA 0.631 56.654 56.048 -0.041 0.000 1.214 55 H CB 2.345 32.072 29.762 -0.058 0.000 1.881 55 H HN 0.121 nan 8.280 nan 0.000 0.538 56 T N 0.010 114.286 114.554 -0.465 0.000 3.087 56 T HA 0.214 4.564 4.350 0.001 0.000 0.283 56 T C -0.261 174.247 174.700 -0.319 0.000 0.956 56 T CA -0.578 61.359 62.100 -0.273 0.000 0.894 56 T CB -0.111 68.692 68.868 -0.107 0.000 1.160 56 T HN 0.446 nan 8.240 nan 0.000 0.532 57 N N 3.476 121.763 118.700 -0.688 0.000 2.401 57 N HA 0.205 4.946 4.740 0.001 0.000 0.255 57 N C 0.053 175.451 175.510 -0.186 0.000 1.110 57 N CA -0.046 52.734 53.050 -0.449 0.000 0.949 57 N CB 0.069 38.349 38.487 -0.345 0.000 1.110 57 N HN 0.318 nan 8.380 nan 0.000 0.490 58 H N -1.604 117.530 119.070 0.106 0.000 3.642 58 H HA -0.191 4.366 4.556 0.001 0.000 0.185 58 H C -0.174 175.309 175.328 0.258 0.000 0.992 58 H CA 1.254 57.411 56.048 0.182 0.000 1.216 58 H CB -1.459 28.370 29.762 0.112 0.000 1.055 58 H HN 0.707 nan 8.280 nan 0.000 0.351 59 S N -1.701 114.089 115.700 0.151 0.000 2.645 59 S HA 0.440 4.910 4.470 0.001 0.000 0.268 59 S C -0.639 173.747 174.600 -0.356 0.000 1.110 59 S CA -0.436 57.694 58.200 -0.117 0.000 0.823 59 S CB 2.639 65.915 63.200 0.127 0.000 1.091 59 S HN 0.116 nan 8.310 nan 0.000 0.466 60 T N 2.482 116.745 114.554 -0.485 0.000 2.756 60 T HA 0.627 4.977 4.350 0.001 0.000 0.290 60 T C -1.523 173.080 174.700 -0.163 0.000 0.985 60 T CA -0.444 61.469 62.100 -0.312 0.000 0.955 60 T CB 0.570 69.247 68.868 -0.318 0.000 0.930 60 T HN 0.559 nan 8.240 nan 0.000 0.451 61 D N 2.893 123.249 120.400 -0.072 0.000 2.342 61 D HA 0.574 5.215 4.640 0.001 0.000 0.243 61 D C -0.164 176.103 176.300 -0.054 0.000 1.019 61 D CA -0.513 53.443 54.000 -0.073 0.000 0.864 61 D CB 1.936 42.720 40.800 -0.026 0.000 1.315 61 D HN 0.300 nan 8.370 nan 0.000 0.468 62 L N 0.198 121.357 121.223 -0.106 0.000 2.303 62 L HA 0.889 5.230 4.340 0.001 0.000 0.266 62 L C 0.704 177.571 176.870 -0.005 0.000 1.011 62 L CA -0.808 54.010 54.840 -0.037 0.000 0.818 62 L CB 2.164 44.166 42.059 -0.095 0.000 1.326 62 L HN 0.535 nan 8.230 nan 0.000 0.435 70 K N 3.918 124.061 120.400 -0.429 0.000 3.035 70 K HA -0.166 4.154 4.320 0.001 0.000 0.262 70 K C 0.850 177.344 176.600 -0.177 0.000 1.024 70 K CA 1.325 57.370 56.287 -0.404 0.000 0.748 70 K CB -1.851 30.316 32.500 -0.555 0.000 1.247 70 K HN 1.959 nan 8.250 nan 0.000 0.482 71 G N -0.650 108.094 108.800 -0.095 0.000 2.159 71 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 71 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 71 G C -0.226 174.639 174.900 -0.058 0.000 0.977 71 G CA 0.379 45.439 45.100 -0.067 0.000 0.652 71 G HN 0.284 nan 8.290 nan 0.000 0.531 72 Q N 0.189 119.962 119.800 -0.046 0.000 2.333 72 Q HA 0.610 4.951 4.340 0.001 0.000 0.265 72 Q C 0.339 176.319 176.000 -0.033 0.000 0.989 72 Q CA -0.240 55.530 55.803 -0.055 0.000 0.842 72 Q CB 1.454 30.143 28.738 -0.081 0.000 1.262 72 Q HN 0.602 nan 8.270 nan 0.000 0.451 73 R N 2.040 122.506 120.500 -0.056 0.000 2.637 73 R HA 0.731 5.071 4.340 0.001 0.000 0.291 73 R C -0.260 175.976 176.300 -0.105 0.000 0.963 73 R CA -0.628 55.433 56.100 -0.065 0.000 0.901 73 R CB 1.793 32.057 30.300 -0.060 0.000 1.160 73 R HN 0.476 nan 8.270 nan 0.000 0.457 74 I N 2.241 122.720 120.570 -0.152 0.000 2.478 74 I HA 0.320 4.490 4.170 0.001 0.000 0.287 74 I C -0.408 175.581 176.117 -0.214 0.000 1.042 74 I CA -0.772 60.399 61.300 -0.214 0.000 1.067 74 I CB 2.013 39.785 38.000 -0.380 0.000 1.233 74 I HN 0.344 nan 8.210 nan 0.000 0.431 75 K N 3.361 123.671 120.400 -0.150 0.000 2.098 75 K HA 0.520 4.840 4.320 0.001 0.000 0.261 75 K C -0.145 176.388 176.600 -0.112 0.000 0.987 75 K CA -0.467 55.755 56.287 -0.109 0.000 0.916 75 K CB 1.189 33.659 32.500 -0.050 0.000 1.039 75 K HN 0.669 nan 8.250 nan 0.000 0.455 76 T N -0.508 113.986 114.554 -0.099 0.000 3.730 76 T HA -0.101 4.250 4.350 0.001 0.000 0.391 76 T C 0.528 175.129 174.700 -0.165 0.000 0.763 76 T CA 0.720 62.741 62.100 -0.131 0.000 2.052 76 T CB -1.803 67.018 68.868 -0.079 0.000 1.751 76 T HN 0.590 nan 8.240 nan 0.000 0.772 77 V N -0.934 118.868 119.914 -0.185 0.000 3.647 77 V HA 0.097 4.218 4.120 0.001 0.000 0.279 77 V C 2.288 178.365 176.094 -0.029 0.000 1.314 77 V CA 0.903 63.133 62.300 -0.116 0.000 1.125 77 V CB 0.130 31.826 31.823 -0.212 0.000 0.907 77 V HN 0.758 nan 8.190 nan 0.000 0.434 78 E N 1.178 121.316 120.200 -0.103 0.000 2.110 78 E HA -0.301 4.049 4.350 0.001 0.000 0.193 78 E C 1.799 178.416 176.600 0.027 0.000 0.988 78 E CA 2.221 58.598 56.400 -0.038 0.000 0.804 78 E CB -0.866 28.831 29.700 -0.005 0.000 0.745 78 E HN 0.844 nan 8.360 nan 0.000 0.458 79 H N 0.073 119.173 119.070 0.050 0.000 2.363 79 H HA -0.003 4.554 4.556 0.001 0.000 0.301 79 H C 2.263 177.691 175.328 0.167 0.000 1.074 79 H CA 0.853 57.003 56.048 0.169 0.000 1.354 79 H CB 0.116 30.204 29.762 0.543 0.000 1.397 79 H HN 0.139 nan 8.280 nan 0.000 0.516 80 I N 1.147 121.811 120.570 0.157 0.000 2.315 80 I HA -0.187 3.983 4.170 0.001 0.000 0.248 80 I C 1.881 177.974 176.117 -0.039 0.000 1.117 80 I CA 1.135 62.317 61.300 -0.196 0.000 1.404 80 I CB -0.247 37.471 38.000 -0.469 0.000 1.071 80 I HN 0.184 nan 8.210 nan 0.000 0.419 81 L N -0.632 120.619 121.223 0.047 0.000 2.093 81 L HA -0.165 4.175 4.340 0.001 0.000 0.208 81 L C 2.634 179.579 176.870 0.124 0.000 1.085 81 L CA 1.480 56.392 54.840 0.120 0.000 0.755 81 L CB -0.772 41.368 42.059 0.136 0.000 0.904 81 L HN 0.291 nan 8.230 nan 0.000 0.435 82 S N -0.369 115.289 115.700 -0.071 0.000 2.368 82 S HA -0.138 4.332 4.470 0.001 0.000 0.224 82 S C 1.971 176.540 174.600 -0.051 0.000 1.029 82 S CA 1.162 59.215 58.200 -0.245 0.000 0.988 82 S CB -0.065 62.547 63.200 -0.981 0.000 0.838 82 S HN 0.177 nan 8.310 nan 0.000 0.462 83 V N 2.085 122.064 119.914 0.109 0.000 2.343 83 V HA -0.129 3.991 4.120 0.001 0.000 0.247 83 V C 2.357 178.567 176.094 0.193 0.000 1.051 83 V CA 1.770 64.236 62.300 0.277 0.000 1.036 83 V CB -0.657 31.387 31.823 0.369 0.000 0.654 83 V HN 0.476 nan 8.190 nan 0.000 0.451 84 L N -0.802 120.502 121.223 0.135 0.000 2.141 84 L HA -0.205 4.135 4.340 0.001 0.000 0.209 84 L C 2.464 179.396 176.870 0.104 0.000 1.094 84 L CA 1.916 56.843 54.840 0.146 0.000 0.763 84 L CB -0.743 41.427 42.059 0.185 0.000 0.908 84 L HN 0.486 nan 8.230 nan 0.000 0.437 85 H N 0.165 119.127 119.070 -0.180 0.000 2.333 85 H HA -0.110 4.447 4.556 0.001 0.000 0.302 85 H C 2.415 177.586 175.328 -0.260 0.000 1.075 85 H CA 1.098 56.771 56.048 -0.625 0.000 1.348 85 H CB 0.258 29.641 29.762 -0.632 0.000 1.393 85 H HN 0.191 nan 8.280 nan 0.000 0.509 86 L N 0.503 121.709 121.223 -0.028 0.000 2.083 86 L HA -0.190 4.150 4.340 0.001 0.000 0.209 86 L C 2.126 179.087 176.870 0.151 0.000 1.083 86 L CA 0.870 55.720 54.840 0.017 0.000 0.752 86 L CB -0.112 41.987 42.059 0.067 0.000 0.899 86 L HN 0.363 nan 8.230 nan 0.000 0.433 87 L N -0.869 120.452 121.223 0.163 0.000 2.591 87 L HA 0.030 4.371 4.340 0.001 0.000 0.228 87 L C 0.545 177.471 176.870 0.094 0.000 1.133 87 L CA 0.121 55.039 54.840 0.130 0.000 0.880 87 L CB -0.171 41.933 42.059 0.074 0.000 1.033 87 L HN 0.280 nan 8.230 nan 0.000 0.450 88 E N 0.262 120.514 120.200 0.087 0.000 2.791 88 E HA -0.216 4.135 4.350 0.001 0.000 0.271 88 E C -0.091 176.554 176.600 0.074 0.000 1.044 88 E CA 0.066 56.513 56.400 0.080 0.000 0.814 88 E CB -0.864 28.903 29.700 0.111 0.000 1.400 88 E HN 0.248 nan 8.360 nan 0.000 0.423 89 I N 1.577 122.199 120.570 0.087 0.000 2.436 89 I HA -0.021 4.150 4.170 0.001 0.000 0.289 89 I C 2.009 178.209 176.117 0.138 0.000 1.083 89 I CA 1.219 62.568 61.300 0.082 0.000 1.372 89 I CB 0.437 38.476 38.000 0.066 0.000 1.408 89 I HN 0.147 nan 8.210 nan 0.000 0.516 90 T N 1.907 116.510 114.554 0.083 0.000 2.990 90 T HA 0.190 4.541 4.350 0.001 0.000 0.249 90 T C 0.621 175.316 174.700 -0.008 0.000 1.039 90 T CA -0.060 62.086 62.100 0.078 0.000 1.036 90 T CB 0.299 69.187 68.868 0.033 0.000 0.994 90 T HN 0.459 nan 8.240 nan 0.000 0.489 91 N N 1.915 120.603 118.700 -0.020 0.000 2.576 91 N HA 0.548 5.288 4.740 0.001 0.000 0.269 91 N C -1.204 174.278 175.510 -0.046 0.000 1.058 91 N CA -0.289 52.733 53.050 -0.048 0.000 0.860 91 N CB 2.573 41.035 38.487 -0.042 0.000 1.249 91 N HN 0.429 nan 8.380 nan 0.000 0.525 92 V N -1.191 118.680 119.914 -0.072 0.000 3.167 92 V HA 0.613 4.734 4.120 0.001 0.000 0.293 92 V C -0.580 175.465 176.094 -0.082 0.000 1.379 92 V CA -0.684 61.581 62.300 -0.059 0.000 1.019 92 V CB 1.961 33.746 31.823 -0.064 0.000 1.115 92 V HN 0.328 nan 8.190 nan 0.000 0.442 93 T N 3.896 118.443 114.554 -0.012 0.000 2.791 93 T HA 0.661 5.011 4.350 0.001 0.000 0.288 93 T C -0.240 174.487 174.700 0.045 0.000 0.999 93 T CA -0.071 62.041 62.100 0.021 0.000 0.952 93 T CB 0.775 69.700 68.868 0.094 0.000 0.938 93 T HN 0.645 nan 8.240 nan 0.000 0.444 94 I N 3.533 124.049 120.570 -0.091 0.000 2.287 94 I HA 0.241 4.412 4.170 0.001 0.000 0.290 94 I C 0.730 176.959 176.117 0.187 0.000 1.069 94 I CA -0.502 60.772 61.300 -0.044 0.000 1.237 94 I CB 0.546 38.335 38.000 -0.352 0.000 1.418 94 I HN 0.580 nan 8.210 nan 0.000 0.481 95 E N 6.526 126.890 120.200 0.273 0.000 2.259 95 E HA 0.334 4.684 4.350 0.001 0.000 0.281 95 E C -1.261 175.484 176.600 0.242 0.000 1.037 95 E CA -0.483 56.121 56.400 0.341 0.000 0.854 95 E CB 1.133 31.102 29.700 0.450 0.000 1.051 95 E HN 0.351 nan 8.360 nan 0.000 0.409 96 V N 6.622 126.651 119.914 0.191 0.000 2.409 96 V HA 0.245 4.365 4.120 0.001 0.000 0.291 96 V C -0.217 175.915 176.094 0.063 0.000 1.020 96 V CA -0.855 61.518 62.300 0.122 0.000 0.848 96 V CB 1.376 33.253 31.823 0.090 0.000 0.990 96 V HN 0.669 nan 8.190 nan 0.000 0.430 97 I N 5.163 125.776 120.570 0.073 0.000 2.313 97 I HA 0.754 4.924 4.170 0.001 0.000 0.286 97 I C 0.791 176.933 176.117 0.041 0.000 1.091 97 I CA 0.406 61.738 61.300 0.052 0.000 1.216 97 I CB -0.115 37.932 38.000 0.077 0.000 1.434 97 I HN 0.882 nan 8.210 nan 0.000 0.487 98 G N 5.827 114.634 108.800 0.012 0.000 2.340 98 G HA2 -0.055 3.906 3.960 0.001 0.000 0.282 98 G HA3 -0.055 3.906 3.960 0.001 0.000 0.282 98 G C -0.217 174.670 174.900 -0.021 0.000 1.312 98 G CA -0.658 44.446 45.100 0.007 0.000 0.942 98 G HN 0.333 nan 8.290 nan 0.000 0.495 99 N N 0.509 119.194 118.700 -0.025 0.000 2.184 99 N HA 0.197 4.937 4.740 0.001 0.000 0.206 99 N C 0.182 175.657 175.510 -0.058 0.000 1.151 99 N CA 0.763 53.785 53.050 -0.047 0.000 0.878 99 N CB 1.869 40.331 38.487 -0.042 0.000 1.014 99 N HN 0.772 nan 8.380 nan 0.000 0.512 100 E N 0.265 120.438 120.200 -0.045 0.000 2.390 100 E HA 0.228 4.578 4.350 0.001 0.000 0.280 100 E C -1.224 175.359 176.600 -0.029 0.000 0.992 100 E CA -0.642 55.728 56.400 -0.050 0.000 0.790 100 E CB 1.614 31.299 29.700 -0.024 0.000 1.248 100 E HN -0.245 nan 8.360 nan 0.000 0.447 101 I N 3.206 123.759 120.570 -0.028 0.000 2.496 101 I HA 0.211 4.381 4.170 0.001 0.000 0.285 101 I C -2.054 174.105 176.117 0.071 0.000 1.080 101 I CA -2.217 59.106 61.300 0.039 0.000 1.404 101 I CB -0.023 38.005 38.000 0.046 0.000 1.403 101 I HN 0.427 nan 8.210 nan 0.000 0.539 102 P HA 0.012 nan 4.420 nan 0.000 0.266 102 P C 0.810 178.174 177.300 0.106 0.000 1.195 102 P CA 0.062 63.198 63.100 0.060 0.000 0.768 102 P CB 0.793 32.533 31.700 0.067 0.000 0.838 103 I N 4.186 124.773 120.570 0.028 0.000 3.030 103 I HA -0.041 4.129 4.170 0.001 0.000 0.270 103 I C 1.142 177.256 176.117 -0.006 0.000 1.211 103 I CA 0.926 62.254 61.300 0.047 0.000 1.479 103 I CB -0.644 37.352 38.000 -0.007 0.000 1.105 103 I HN 0.370 nan 8.210 nan 0.000 0.447 104 L N -0.003 121.188 121.223 -0.054 0.000 5.891 104 L HA -0.426 3.914 4.340 0.001 0.000 0.053 104 L C 1.286 178.119 176.870 -0.062 0.000 2.528 104 L CA 1.649 56.437 54.840 -0.088 0.000 1.612 104 L CB -1.609 40.320 42.059 -0.216 0.000 2.817 104 L HN 0.416 nan 8.230 nan 0.000 0.990 105 D N 0.950 121.307 120.400 -0.071 0.000 2.340 105 D HA 0.132 4.773 4.640 0.001 0.000 0.220 105 D C 1.273 177.536 176.300 -0.062 0.000 1.039 105 D CA 0.963 54.930 54.000 -0.055 0.000 0.866 105 D CB 0.749 41.526 40.800 -0.040 0.000 0.913 105 D HN 0.958 nan 8.370 nan 0.000 0.523 106 G N 0.266 109.043 108.800 -0.038 0.000 2.175 106 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 106 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 106 G C 0.413 175.277 174.900 -0.060 0.000 0.982 106 G CA 0.547 45.642 45.100 -0.008 0.000 0.641 106 G HN 0.822 nan 8.290 nan 0.000 0.527 107 S N -1.461 114.169 115.700 -0.117 0.000 2.795 107 S HA 0.752 5.222 4.470 0.001 0.000 0.308 107 S C 1.177 175.643 174.600 -0.223 0.000 1.098 107 S CA 0.368 58.414 58.200 -0.257 0.000 0.934 107 S CB 1.584 64.651 63.200 -0.220 0.000 1.300 107 S HN 1.402 nan 8.310 nan 0.000 0.566 108 G N -0.905 107.674 108.800 -0.367 0.000 3.233 108 G HA2 0.092 4.053 3.960 0.001 0.000 0.234 108 G HA3 0.092 4.053 3.960 0.001 0.000 0.234 108 G C 0.863 175.836 174.900 0.121 0.000 1.137 108 G CA -0.411 44.730 45.100 0.069 0.000 0.763 108 G HN 0.713 nan 8.290 nan 0.000 0.549 109 W N 1.302 122.516 121.300 -0.144 0.000 2.301 109 W HA -0.212 4.449 4.660 0.001 0.000 0.325 109 W C 1.863 178.409 176.519 0.046 0.000 1.250 109 W CA 1.796 59.121 57.345 -0.034 0.000 1.261 109 W CB -0.008 29.406 29.460 -0.077 0.000 1.157 109 W HN 0.414 nan 8.180 nan 0.000 0.473 110 E N -0.445 119.662 120.200 -0.155 0.000 2.077 110 E HA -0.240 4.111 4.350 0.001 0.000 0.193 110 E C 2.217 178.764 176.600 -0.088 0.000 0.989 110 E CA 1.812 58.083 56.400 -0.215 0.000 0.800 110 E CB -0.823 28.791 29.700 -0.143 0.000 0.746 110 E HN 0.333 nan 8.360 nan 0.000 0.452 111 F N -0.776 119.097 119.950 -0.128 0.000 2.102 111 F HA -0.214 4.313 4.527 0.001 0.000 0.298 111 F C 2.341 178.112 175.800 -0.048 0.000 1.105 111 F CA 0.749 58.598 58.000 -0.252 0.000 1.239 111 F CB -0.332 38.540 39.000 -0.213 0.000 0.991 111 F HN 0.146 nan 8.300 nan 0.000 0.474 112 Y N 1.444 121.778 120.300 0.055 0.000 2.145 112 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 112 Y C 2.454 178.259 175.900 -0.158 0.000 1.145 112 Y CA 1.573 59.658 58.100 -0.024 0.000 1.148 112 Y CB -0.410 38.041 38.460 -0.016 0.000 0.981 112 Y HN -0.058 nan 8.280 nan 0.000 0.507 113 E N 0.022 120.021 120.200 -0.335 0.000 2.085 113 E HA -0.223 4.127 4.350 0.001 0.000 0.194 113 E C 2.345 178.816 176.600 -0.215 0.000 0.994 113 E CA 1.233 57.369 56.400 -0.439 0.000 0.801 113 E CB -0.604 28.692 29.700 -0.673 0.000 0.743 113 E HN 0.561 nan 8.360 nan 0.000 0.453 114 A N 1.064 123.850 122.820 -0.056 0.000 1.854 114 A HA -0.084 4.237 4.320 0.001 0.000 0.214 114 A C 2.333 179.934 177.584 0.029 0.000 1.192 114 A CA 0.935 53.001 52.037 0.048 0.000 0.611 114 A CB -0.609 18.546 19.000 0.259 0.000 0.832 114 A HN 0.154 nan 8.150 nan 0.000 0.442 115 I N -0.856 119.749 120.570 0.058 0.000 2.286 115 I HA -0.229 3.942 4.170 0.001 0.000 0.248 115 I C 2.673 178.735 176.117 -0.092 0.000 1.115 115 I CA 1.507 62.813 61.300 0.011 0.000 1.392 115 I CB -0.345 37.672 38.000 0.029 0.000 1.065 115 I HN 0.352 nan 8.210 nan 0.000 0.418 116 R N 1.771 122.137 120.500 -0.223 0.000 2.152 116 R HA -0.154 4.187 4.340 0.001 0.000 0.232 116 R C 1.715 177.924 176.300 -0.152 0.000 1.117 116 R CA 1.326 57.260 56.100 -0.278 0.000 0.981 116 R CB 0.049 30.026 30.300 -0.537 0.000 0.870 116 R HN 0.325 nan 8.270 nan 0.000 0.451 117 K N -0.261 120.069 120.400 -0.117 0.000 2.444 117 K HA 0.106 4.427 4.320 0.001 0.000 0.193 117 K C -0.053 176.519 176.600 -0.047 0.000 1.024 117 K CA 0.044 56.289 56.287 -0.070 0.000 1.077 117 K CB 0.292 32.755 32.500 -0.061 0.000 0.833 117 K HN 0.170 nan 8.250 nan 0.000 0.517 121 L N 5.623 126.844 121.223 -0.003 0.000 2.377 121 L HA 0.556 4.896 4.340 0.001 0.000 0.270 121 L C -0.602 176.270 176.870 0.003 0.000 0.991 121 L CA -0.046 54.793 54.840 -0.001 0.000 0.851 121 L CB 1.102 43.159 42.059 -0.004 0.000 1.218 121 L HN 0.466 nan 8.230 nan 0.000 0.420 122 N N 2.913 121.617 118.700 0.007 0.000 2.479 122 N HA 0.326 5.066 4.740 0.001 0.000 0.257 122 N C -0.542 174.971 175.510 0.005 0.000 1.232 122 N CA 0.087 53.143 53.050 0.010 0.000 0.920 122 N CB 0.578 39.074 38.487 0.015 0.000 1.105 122 N HN 0.652 nan 8.380 nan 0.000 0.444 123 Q N 0.201 120.003 119.800 0.004 0.000 2.814 123 Q HA 0.416 4.757 4.340 0.001 0.000 0.283 123 Q C -0.623 175.378 176.000 0.001 0.000 1.071 123 Q CA -0.914 54.889 55.803 -0.001 0.000 0.849 123 Q CB 0.983 29.717 28.738 -0.006 0.000 1.437 123 Q HN 0.493 nan 8.270 nan 0.000 0.492 124 N N 1.522 120.221 118.700 -0.003 0.000 2.994 124 N HA 0.173 4.914 4.740 0.001 0.000 0.306 124 N C -0.970 174.539 175.510 -0.002 0.000 1.348 124 N CA 0.136 53.186 53.050 -0.001 0.000 1.109 124 N CB 0.178 38.664 38.487 -0.002 0.000 1.415 124 N HN 0.345 nan 8.380 nan 0.000 0.529 125 R N 0.489 120.988 120.500 -0.002 0.000 2.579 125 R HA 0.076 4.417 4.340 0.001 0.000 0.260 125 R C -1.428 174.869 176.300 -0.005 0.000 1.103 125 R CA -0.601 55.496 56.100 -0.005 0.000 0.942 125 R CB 1.637 31.929 30.300 -0.014 0.000 1.251 125 R HN 0.028 nan 8.270 nan 0.000 0.450 126 E N 3.971 124.173 120.200 0.004 0.000 2.344 126 E HA 0.137 4.487 4.350 0.001 0.000 0.270 126 E C -0.410 176.169 176.600 -0.035 0.000 1.021 126 E CA -0.166 56.241 56.400 0.013 0.000 0.887 126 E CB 0.550 30.276 29.700 0.043 0.000 0.997 126 E HN 0.428 nan 8.360 nan 0.000 0.429 127 I N 3.674 124.180 120.570 -0.107 0.000 2.775 127 I HA -0.078 4.092 4.170 0.001 0.000 0.290 127 I C 0.337 176.281 176.117 -0.288 0.000 1.203 127 I CA 0.642 61.761 61.300 -0.301 0.000 1.433 127 I CB 0.359 37.953 38.000 -0.675 0.000 1.354 127 I HN 0.595 nan 8.210 nan 0.000 0.579 128 D N 6.524 126.808 120.400 -0.193 0.000 2.485 128 D HA 0.204 4.845 4.640 0.001 0.000 0.221 128 D C -0.772 175.511 176.300 -0.029 0.000 1.112 128 D CA -0.287 53.684 54.000 -0.049 0.000 0.911 128 D CB 0.152 40.950 40.800 -0.003 0.000 1.019 128 D HN 0.132 nan 8.370 nan 0.000 0.516 129 Y N 1.932 122.291 120.300 0.098 0.000 2.480 129 Y HA 0.157 4.707 4.550 0.001 0.000 0.338 129 Y C 0.417 176.408 175.900 0.151 0.000 1.220 129 Y CA -0.417 57.770 58.100 0.144 0.000 1.430 129 Y CB 0.450 38.989 38.460 0.132 0.000 1.311 129 Y HN 0.306 nan 8.280 nan 0.000 0.575 130 F N 2.970 123.091 119.950 0.284 0.000 2.421 130 F HA 0.479 5.006 4.527 0.001 0.000 0.358 130 F C -0.792 175.144 175.800 0.226 0.000 1.115 130 F CA -0.750 57.377 58.000 0.213 0.000 1.160 130 F CB 0.243 39.363 39.000 0.200 0.000 1.123 130 F HN 0.108 nan 8.300 nan 0.000 0.508 131 V N 7.538 127.334 119.914 -0.197 0.000 2.328 131 V HA 0.184 4.304 4.120 0.001 0.000 0.278 131 V C -0.221 175.798 176.094 -0.125 0.000 1.021 131 V CA -0.994 61.279 62.300 -0.046 0.000 0.838 131 V CB 1.158 32.953 31.823 -0.045 0.000 0.999 131 V HN 0.530 nan 8.190 nan 0.000 0.447 132 V N 5.758 125.729 119.914 0.095 0.000 2.475 132 V HA 0.006 4.126 4.120 0.001 0.000 0.292 132 V C 1.329 177.415 176.094 -0.012 0.000 1.003 132 V CA 0.566 62.922 62.300 0.094 0.000 1.120 132 V CB 0.099 31.955 31.823 0.055 0.000 0.937 132 V HN 0.995 nan 8.190 nan 0.000 0.476 133 E N 3.650 123.832 120.200 -0.029 0.000 2.140 133 E HA 0.024 4.375 4.350 0.001 0.000 0.191 133 E C 0.516 177.102 176.600 -0.023 0.000 0.973 133 E CA 0.523 56.901 56.400 -0.038 0.000 0.829 133 E CB 0.414 30.084 29.700 -0.050 0.000 0.781 133 E HN 0.942 nan 8.360 nan 0.000 0.466 134 E N 0.686 120.881 120.200 -0.008 0.000 2.416 134 E HA 0.417 4.767 4.350 0.001 0.000 0.273 134 E C -2.934 173.661 176.600 -0.008 0.000 0.935 134 E CA -2.824 53.571 56.400 -0.009 0.000 0.784 134 E CB 1.772 31.472 29.700 -0.001 0.000 1.301 134 E HN -0.283 nan 8.360 nan 0.000 0.454 135 P HA 0.186 nan 4.420 nan 0.000 0.268 135 P C -0.862 176.440 177.300 0.004 0.000 1.205 135 P CA 0.054 63.144 63.100 -0.017 0.000 0.771 135 P CB 0.507 32.195 31.700 -0.021 0.000 0.858 136 I N 2.593 123.171 120.570 0.013 0.000 2.913 136 I HA 0.523 4.694 4.170 0.001 0.000 0.302 136 I C -1.608 174.537 176.117 0.047 0.000 1.246 136 I CA -1.067 60.254 61.300 0.035 0.000 1.010 136 I CB 1.644 39.678 38.000 0.057 0.000 1.259 136 I HN 0.182 nan 8.210 nan 0.000 0.434 137 I N 6.967 127.567 120.570 0.049 0.000 2.607 137 I HA 0.435 4.605 4.170 0.001 0.000 0.290 137 I C -1.012 175.139 176.117 0.056 0.000 1.129 137 I CA -0.887 60.450 61.300 0.060 0.000 1.042 137 I CB 2.114 40.143 38.000 0.049 0.000 1.242 137 I HN 0.318 nan 8.210 nan 0.000 0.421 138 V N 1.574 121.528 119.914 0.066 0.000 2.604 138 V HA 0.697 4.817 4.120 0.001 0.000 0.305 138 V C -0.661 175.467 176.094 0.056 0.000 1.043 138 V CA -0.376 61.956 62.300 0.053 0.000 0.888 138 V CB 1.925 33.778 31.823 0.050 0.000 0.995 138 V HN 0.804 nan 8.190 nan 0.000 0.429 139 E N 2.040 122.267 120.200 0.045 0.000 2.378 139 E HA 0.637 4.987 4.350 0.001 0.000 0.265 139 E C -1.623 174.998 176.600 0.035 0.000 0.932 139 E CA -0.712 55.717 56.400 0.048 0.000 0.795 139 E CB 2.445 32.174 29.700 0.047 0.000 1.296 139 E HN 0.913 nan 8.360 nan 0.000 0.438 140 D N 1.885 122.306 120.400 0.035 0.000 2.300 140 D HA 0.015 4.655 4.640 0.001 0.000 0.218 140 D C -1.236 175.077 176.300 0.021 0.000 1.326 140 D CA -0.232 53.781 54.000 0.022 0.000 0.942 140 D CB 0.812 41.620 40.800 0.014 0.000 1.495 140 D HN 0.500 nan 8.370 nan 0.000 0.545 141 E N 2.858 123.070 120.200 0.021 0.000 2.173 141 E HA -0.204 4.147 4.350 0.001 0.000 0.160 141 E C 0.970 177.586 176.600 0.027 0.000 1.581 141 E CA 2.160 58.572 56.400 0.019 0.000 0.618 141 E CB -1.366 28.338 29.700 0.007 0.000 1.049 141 E HN 1.002 nan 8.360 nan 0.000 0.311 142 G N 2.562 111.395 108.800 0.054 0.000 2.417 142 G HA2 -0.410 3.550 3.960 0.001 0.000 0.233 142 G HA3 -0.410 3.550 3.960 0.001 0.000 0.233 142 G C 0.454 175.435 174.900 0.136 0.000 1.103 142 G CA 0.277 45.435 45.100 0.097 0.000 0.647 142 G HN 0.597 nan 8.290 nan 0.000 0.512 143 R N 0.298 120.830 120.500 0.054 0.000 2.543 143 R HA 0.691 5.031 4.340 0.001 0.000 0.277 143 R C -0.083 176.275 176.300 0.097 0.000 1.074 143 R CA 0.240 56.357 56.100 0.029 0.000 1.076 143 R CB 1.150 31.436 30.300 -0.023 0.000 0.993 143 R HN 0.520 nan 8.270 nan 0.000 0.459 144 L N 3.052 124.353 121.223 0.130 0.000 2.505 144 L HA 0.570 4.911 4.340 0.001 0.000 0.259 144 L C -1.646 175.286 176.870 0.105 0.000 0.952 144 L CA -0.668 54.254 54.840 0.137 0.000 0.840 144 L CB 1.872 44.046 42.059 0.191 0.000 1.358 144 L HN 0.603 nan 8.230 nan 0.000 0.409 145 I N 4.033 124.666 120.570 0.105 0.000 2.499 145 I HA 0.458 4.629 4.170 0.001 0.000 0.288 145 I C -1.000 175.216 176.117 0.165 0.000 1.048 145 I CA -0.623 60.747 61.300 0.117 0.000 1.062 145 I CB 2.128 40.191 38.000 0.105 0.000 1.238 145 I HN 0.534 nan 8.210 nan 0.000 0.426 146 K N 5.007 125.540 120.400 0.223 0.000 2.259 146 K HA 0.891 5.211 4.320 0.001 0.000 0.252 146 K C -1.434 175.255 176.600 0.148 0.000 0.936 146 K CA -0.429 55.965 56.287 0.178 0.000 0.810 146 K CB 2.312 34.921 32.500 0.181 0.000 1.143 146 K HN 0.758 nan 8.250 nan 0.000 0.427 147 A N 3.193 126.037 122.820 0.039 0.000 2.435 147 A HA 0.617 4.938 4.320 0.001 0.000 0.304 147 A C -1.516 175.962 177.584 -0.176 0.000 1.064 147 A CA -0.660 51.272 52.037 -0.176 0.000 0.727 147 A CB 1.239 20.171 19.000 -0.113 0.000 1.284 147 A HN 0.910 nan 8.150 nan 0.000 0.415 148 E N 0.825 120.854 120.200 -0.286 0.000 2.423 148 E HA 0.537 4.887 4.350 0.001 0.000 0.280 148 E C -3.126 173.369 176.600 -0.174 0.000 1.030 148 E CA -2.190 54.112 56.400 -0.164 0.000 0.812 148 E CB 1.252 30.890 29.700 -0.103 0.000 1.313 148 E HN 0.241 nan 8.360 nan 0.000 0.456 149 P HA 0.038 nan 4.420 nan 0.000 0.264 149 P C -0.907 176.351 177.300 -0.070 0.000 1.183 149 P CA 0.405 63.461 63.100 -0.073 0.000 0.763 149 P CB 0.667 32.337 31.700 -0.051 0.000 0.807 150 S N 1.506 117.175 115.700 -0.052 0.000 2.558 150 S HA 0.177 4.648 4.470 0.001 0.000 0.277 150 S C 0.031 174.614 174.600 -0.027 0.000 1.143 150 S CA -0.661 57.517 58.200 -0.037 0.000 0.865 150 S CB 0.732 63.914 63.200 -0.030 0.000 1.102 150 S HN 0.278 nan 8.310 nan 0.000 0.454 151 D N 1.780 122.159 120.400 -0.035 0.000 2.323 151 D HA 0.094 4.734 4.640 0.001 0.000 0.209 151 D C 0.937 177.199 176.300 -0.063 0.000 0.973 151 D CA 1.082 55.050 54.000 -0.054 0.000 0.874 151 D CB 0.232 41.001 40.800 -0.052 0.000 0.930 151 D HN 0.715 nan 8.370 nan 0.000 0.521 152 T N -1.435 113.102 114.554 -0.028 0.000 2.907 152 T HA 0.460 4.810 4.350 0.001 0.000 0.292 152 T C -0.354 174.386 174.700 0.067 0.000 1.043 152 T CA -1.036 61.059 62.100 -0.008 0.000 1.003 152 T CB 2.381 71.233 68.868 -0.027 0.000 1.084 152 T HN -0.155 nan 8.240 nan 0.000 0.483 153 L N 1.692 122.991 121.223 0.127 0.000 2.369 153 L HA 0.487 4.828 4.340 0.001 0.000 0.279 153 L C 0.121 177.152 176.870 0.268 0.000 1.108 153 L CA 0.377 55.374 54.840 0.262 0.000 0.852 153 L CB -0.206 42.019 42.059 0.276 0.000 1.169 153 L HN 0.899 nan 8.230 nan 0.000 0.452 154 E N 4.101 124.486 120.200 0.309 0.000 2.218 154 E HA 0.578 4.928 4.350 0.001 0.000 0.263 154 E C -1.866 174.975 176.600 0.401 0.000 0.879 154 E CA -0.688 55.863 56.400 0.251 0.000 0.762 154 E CB 1.668 31.435 29.700 0.112 0.000 1.166 154 E HN 0.461 nan 8.360 nan 0.000 0.415 155 V N 3.718 123.879 119.914 0.411 0.000 2.525 155 V HA 0.398 4.519 4.120 0.001 0.000 0.299 155 V C -0.402 175.883 176.094 0.317 0.000 1.034 155 V CA -0.651 61.877 62.300 0.380 0.000 0.863 155 V CB 1.937 33.926 31.823 0.277 0.000 0.999 155 V HN 0.717 nan 8.190 nan 0.000 0.423 156 T N 4.391 119.119 114.554 0.290 0.000 2.856 156 T HA 0.620 4.971 4.350 0.001 0.000 0.283 156 T C -1.389 173.435 174.700 0.206 0.000 1.008 156 T CA -0.398 61.858 62.100 0.260 0.000 0.997 156 T CB 1.491 70.538 68.868 0.297 0.000 0.992 156 T HN 0.575 nan 8.240 nan 0.000 0.454 157 Y N 1.602 121.973 120.300 0.117 0.000 2.373 157 Y HA 0.513 5.064 4.550 0.001 0.000 0.336 157 Y C -0.420 175.524 175.900 0.072 0.000 0.979 157 Y CA -0.774 57.344 58.100 0.030 0.000 1.080 157 Y CB 1.394 39.912 38.460 0.098 0.000 1.190 157 Y HN 0.627 nan 8.280 nan 0.000 0.446 158 E N 3.906 123.873 120.200 -0.389 0.000 2.176 158 E HA 0.583 4.934 4.350 0.001 0.000 0.267 158 E C -0.895 175.564 176.600 -0.235 0.000 0.893 158 E CA -0.879 55.501 56.400 -0.033 0.000 0.761 158 E CB 1.326 31.157 29.700 0.219 0.000 1.133 158 E HN 0.910 nan 8.360 nan 0.000 0.409 159 G N 2.710 111.518 108.800 0.014 0.000 2.420 159 G HA2 0.326 4.287 3.960 0.001 0.000 0.331 159 G HA3 0.326 4.287 3.960 0.001 0.000 0.331 159 G C -0.977 173.657 174.900 -0.444 0.000 1.168 159 G CA -0.478 44.399 45.100 -0.371 0.000 0.936 159 G HN 0.555 nan 8.290 nan 0.000 0.479 160 E N 1.632 121.418 120.200 -0.690 0.000 2.795 160 E HA 0.356 4.707 4.350 0.001 0.000 0.226 160 E C -1.066 175.301 176.600 -0.389 0.000 1.088 160 E CA -0.563 55.635 56.400 -0.336 0.000 0.812 160 E CB 0.326 29.890 29.700 -0.226 0.000 1.328 160 E HN 0.293 nan 8.360 nan 0.000 0.410 161 F N 1.804 121.768 119.950 0.023 0.000 2.399 161 F HA 0.306 4.833 4.527 0.001 0.000 0.342 161 F C 1.371 177.146 175.800 -0.042 0.000 1.106 161 F CA -0.543 57.449 58.000 -0.013 0.000 1.196 161 F CB 1.120 40.120 39.000 0.001 0.000 1.163 161 F HN 0.224 nan 8.300 nan 0.000 0.547 162 K N 1.890 122.353 120.400 0.105 0.000 2.551 162 K HA 0.068 4.388 4.320 0.001 0.000 0.204 162 K C -0.222 176.438 176.600 0.100 0.000 1.033 162 K CA -0.109 56.193 56.287 0.023 0.000 1.187 162 K CB -0.577 31.834 32.500 -0.149 0.000 0.900 162 K HN 0.591 nan 8.250 nan 0.000 0.499 168 L N 1.964 122.806 121.223 -0.636 0.000 2.079 168 L HA 0.152 4.492 4.340 0.001 0.000 0.210 168 L C 2.107 179.028 176.870 0.085 0.000 1.081 168 L CA 1.893 56.532 54.840 -0.335 0.000 0.752 168 L CB -1.372 40.326 42.059 -0.602 0.000 0.896 168 L HN 0.743 nan 8.230 nan 0.000 0.433 169 G N -0.057 108.843 108.800 0.168 0.000 2.574 169 G HA2 -0.356 3.604 3.960 0.001 0.000 0.286 169 G HA3 -0.356 3.604 3.960 0.001 0.000 0.286 169 G C 0.032 175.084 174.900 0.253 0.000 1.212 169 G CA 0.094 45.312 45.100 0.197 0.000 0.979 169 G HN 0.352 nan 8.290 nan 0.000 0.557 170 R N 0.976 121.588 120.500 0.187 0.000 2.198 170 R HA 0.515 4.855 4.340 0.001 0.000 0.339 170 R C 0.143 176.571 176.300 0.213 0.000 1.020 170 R CA -0.062 56.147 56.100 0.182 0.000 0.864 170 R CB 1.075 31.465 30.300 0.150 0.000 1.105 170 R HN 0.570 nan 8.270 nan 0.000 0.463 171 Q N 1.638 121.600 119.800 0.269 0.000 2.413 171 Q HA 0.449 4.790 4.340 0.001 0.000 0.276 171 Q C -1.235 174.940 176.000 0.292 0.000 1.099 171 Q CA -0.866 55.103 55.803 0.277 0.000 0.814 171 Q CB 2.987 31.912 28.738 0.310 0.000 1.379 171 Q HN 0.293 nan 8.270 nan 0.000 0.436 172 K N 1.660 122.226 120.400 0.277 0.000 2.498 172 K HA 0.581 4.901 4.320 0.001 0.000 0.254 172 K C -2.068 174.731 176.600 0.332 0.000 0.933 172 K CA -0.515 55.946 56.287 0.290 0.000 0.806 172 K CB 1.352 33.987 32.500 0.225 0.000 1.301 172 K HN 0.519 nan 8.250 nan 0.000 0.432 173 F N 1.382 121.445 119.950 0.187 0.000 2.581 173 F HA 0.451 4.978 4.527 0.001 0.000 0.311 173 F C -1.383 174.515 175.800 0.164 0.000 1.113 173 F CA -0.241 57.845 58.000 0.143 0.000 0.935 173 F CB 2.498 41.565 39.000 0.113 0.000 1.232 173 F HN 0.374 nan 8.300 nan 0.000 0.445 174 T N 6.692 120.790 114.554 -0.760 0.000 2.809 174 T HA 0.391 4.742 4.350 0.001 0.000 0.284 174 T C -0.972 173.466 174.700 -0.436 0.000 0.992 174 T CA -0.282 61.596 62.100 -0.371 0.000 0.957 174 T CB 0.768 69.508 68.868 -0.212 0.000 0.942 174 T HN 0.473 nan 8.240 nan 0.000 0.439 180 E N 1.274 121.074 120.200 -0.667 0.000 2.529 180 E HA 0.400 4.751 4.350 0.001 0.000 0.259 180 E C 1.226 177.706 176.600 -0.201 0.000 0.966 180 E CA 1.597 57.819 56.400 -0.297 0.000 0.937 180 E CB 0.576 30.240 29.700 -0.061 0.000 0.923 180 E HN 1.804 nan 8.360 nan 0.000 0.468 181 G N 3.630 112.407 108.800 -0.039 0.000 2.238 181 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 181 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 181 G C 0.485 175.412 174.900 0.045 0.000 0.996 181 G CA -0.219 44.892 45.100 0.019 0.000 0.632 181 G HN 0.516 nan 8.290 nan 0.000 0.503 182 N N 1.081 119.778 118.700 -0.005 0.000 2.380 182 N HA 0.371 5.111 4.740 0.001 0.000 0.255 182 N C 1.340 177.030 175.510 0.299 0.000 1.158 182 N CA 0.366 53.469 53.050 0.089 0.000 0.878 182 N CB 0.559 39.041 38.487 -0.009 0.000 1.138 182 N HN 0.452 nan 8.380 nan 0.000 0.509 183 E N 0.876 121.295 120.200 0.364 0.000 2.097 183 E HA -0.193 4.157 4.350 0.001 0.000 0.196 183 E C 1.260 177.871 176.600 0.019 0.000 1.000 183 E CA 1.161 57.723 56.400 0.270 0.000 0.804 183 E CB -0.029 29.792 29.700 0.201 0.000 0.740 183 E HN 0.461 nan 8.360 nan 0.000 0.454 184 E N 0.202 120.430 120.200 0.047 0.000 2.401 184 E HA -0.154 4.196 4.350 0.001 0.000 0.199 184 E C 1.154 177.765 176.600 0.017 0.000 1.023 184 E CA 0.495 56.913 56.400 0.030 0.000 0.859 184 E CB 0.047 29.840 29.700 0.155 0.000 0.780 184 E HN 0.370 nan 8.360 nan 0.000 0.523 185 E N -0.289 119.936 120.200 0.041 0.000 2.435 185 E HA -0.048 4.303 4.350 0.001 0.000 0.195 185 E C 1.765 178.239 176.600 -0.210 0.000 1.029 185 E CA 0.553 56.924 56.400 -0.047 0.000 0.865 185 E CB 0.260 30.034 29.700 0.124 0.000 0.833 185 E HN 0.472 nan 8.360 nan 0.000 0.510 186 I N -3.069 117.431 120.570 -0.117 0.000 4.403 186 I HA 0.062 4.232 4.170 0.001 0.000 0.331 186 I C 1.833 177.750 176.117 -0.333 0.000 1.327 186 I CA -0.078 61.097 61.300 -0.209 0.000 1.175 186 I CB 0.377 38.344 38.000 -0.055 0.000 1.165 186 I HN -0.135 nan 8.210 nan 0.000 0.413 187 V N -0.662 119.073 119.914 -0.299 0.000 3.305 187 V HA 0.085 4.206 4.120 0.001 0.000 0.269 187 V C 1.825 177.743 176.094 -0.293 0.000 1.157 187 V CA 1.120 63.173 62.300 -0.413 0.000 1.157 187 V CB -0.602 31.028 31.823 -0.322 0.000 0.772 187 V HN 0.508 nan 8.190 nan 0.000 0.498 188 L N 0.623 121.730 121.223 -0.194 0.000 2.515 188 L HA 0.519 4.860 4.340 0.001 0.000 0.223 188 L C 1.757 178.548 176.870 -0.131 0.000 1.079 188 L CA 0.455 55.205 54.840 -0.151 0.000 0.857 188 L CB -0.232 41.730 42.059 -0.162 0.000 1.050 188 L HN 0.311 nan 8.230 nan 0.000 0.476 189 A N 1.235 123.985 122.820 -0.116 0.000 2.537 189 A HA 0.211 4.532 4.320 0.001 0.000 0.260 189 A C 0.193 177.761 177.584 -0.027 0.000 1.082 189 A CA 0.034 52.052 52.037 -0.031 0.000 0.765 189 A CB -0.165 18.797 19.000 -0.063 0.000 1.019 189 A HN 0.256 nan 8.150 nan 0.000 0.507 190 R N 1.449 121.902 120.500 -0.079 0.000 2.577 190 R HA 0.410 4.751 4.340 0.001 0.000 0.269 190 R C 0.485 176.549 176.300 -0.394 0.000 1.084 190 R CA -0.201 55.802 56.100 -0.163 0.000 1.163 190 R CB 0.289 30.499 30.300 -0.149 0.000 1.100 190 R HN 0.660 nan 8.270 nan 0.000 0.547 191 T N 2.156 116.406 114.554 -0.506 0.000 2.932 191 T HA 0.254 4.605 4.350 0.001 0.000 0.312 191 T C -0.348 174.170 174.700 -0.304 0.000 1.071 191 T CA 0.417 62.125 62.100 -0.654 0.000 1.128 191 T CB 0.016 68.740 68.868 -0.241 0.000 0.984 191 T HN 0.436 nan 8.240 nan 0.000 0.549 192 F N -0.464 119.230 119.950 -0.426 0.000 2.643 192 F HA 0.873 5.401 4.527 0.001 0.000 0.314 192 F C -0.860 174.707 175.800 -0.389 0.000 1.096 192 F CA -1.554 56.215 58.000 -0.386 0.000 0.953 192 F CB 1.159 39.901 39.000 -0.431 0.000 1.345 192 F HN 0.715 nan 8.300 nan 0.000 0.468 193 A N 1.327 123.902 122.820 -0.409 0.000 2.594 193 A HA 0.690 5.011 4.320 0.001 0.000 0.296 193 A C -1.994 175.244 177.584 -0.578 0.000 1.061 193 A CA -0.773 50.946 52.037 -0.529 0.000 0.689 193 A CB 0.637 19.441 19.000 -0.327 0.000 1.280 193 A HN 0.726 nan 8.150 nan 0.000 0.406 194 F N 1.236 120.986 119.950 -0.333 0.000 2.371 194 F HA 0.300 4.827 4.527 0.001 0.000 0.329 194 F C 1.710 177.175 175.800 -0.557 0.000 1.107 194 F CA 0.269 57.869 58.000 -0.667 0.000 1.137 194 F CB 1.027 39.077 39.000 -1.583 0.000 1.214 194 F HN 0.806 nan 8.300 nan 0.000 0.536 195 D N 0.644 120.908 120.400 -0.226 0.000 2.144 195 D HA -0.264 4.377 4.640 0.001 0.000 0.199 195 D C 1.640 177.955 176.300 0.026 0.000 0.984 195 D CA 1.227 55.158 54.000 -0.114 0.000 0.834 195 D CB -1.109 39.699 40.800 0.014 0.000 0.955 195 D HN 0.717 nan 8.370 nan 0.000 0.465 196 W N 2.042 123.452 121.300 0.183 0.000 2.611 196 W HA 0.066 4.727 4.660 0.001 0.000 0.251 196 W C 1.235 177.837 176.519 0.138 0.000 1.265 196 W CA 0.762 58.192 57.345 0.141 0.000 1.295 196 W CB -0.838 28.697 29.460 0.125 0.000 1.129 196 W HN 0.271 nan 8.180 nan 0.000 0.630 197 E N -0.218 120.090 120.200 0.180 0.000 2.498 197 E HA 0.023 4.373 4.350 0.001 0.000 0.203 197 E C 1.712 178.383 176.600 0.117 0.000 1.013 197 E CA -0.085 56.457 56.400 0.237 0.000 0.927 197 E CB -0.316 29.533 29.700 0.248 0.000 1.012 197 E HN 0.206 nan 8.360 nan 0.000 0.482 198 I N 2.561 123.149 120.570 0.031 0.000 2.179 198 I HA -0.254 3.916 4.170 0.001 0.000 0.242 198 I C 2.600 178.718 176.117 0.002 0.000 1.088 198 I CA 1.643 62.926 61.300 -0.029 0.000 1.357 198 I CB -1.027 36.928 38.000 -0.076 0.000 1.051 198 I HN 0.326 nan 8.210 nan 0.000 0.409 199 E N 0.554 120.788 120.200 0.055 0.000 2.070 199 E HA -0.340 4.010 4.350 0.001 0.000 0.197 199 E C 2.326 178.967 176.600 0.069 0.000 1.004 199 E CA 1.929 58.365 56.400 0.061 0.000 0.805 199 E CB -0.250 29.507 29.700 0.095 0.000 0.744 199 E HN 0.575 nan 8.360 nan 0.000 0.451 200 H N 0.483 119.575 119.070 0.038 0.000 2.293 200 H HA -0.092 4.464 4.556 0.001 0.000 0.300 200 H C 2.048 177.366 175.328 -0.017 0.000 1.082 200 H CA 2.325 58.395 56.048 0.037 0.000 1.308 200 H CB -0.380 29.434 29.762 0.086 0.000 1.375 200 H HN 0.220 nan 8.280 nan 0.000 0.495 201 I N 0.406 120.803 120.570 -0.289 0.000 2.194 201 I HA -0.301 3.870 4.170 0.001 0.000 0.246 201 I C 2.310 178.262 176.117 -0.275 0.000 1.093 201 I CA 1.401 62.447 61.300 -0.423 0.000 1.355 201 I CB -0.274 37.535 38.000 -0.319 0.000 1.046 201 I HN 0.269 nan 8.210 nan 0.000 0.413 202 K N 0.781 121.085 120.400 -0.160 0.000 2.057 202 K HA -0.176 4.144 4.320 0.001 0.000 0.206 202 K C 2.067 178.606 176.600 -0.101 0.000 1.050 202 K CA 1.170 57.395 56.287 -0.103 0.000 0.935 202 K CB -0.334 32.129 32.500 -0.061 0.000 0.715 202 K HN 0.280 nan 8.250 nan 0.000 0.439 203 K N 1.447 121.784 120.400 -0.105 0.000 2.283 203 K HA -0.064 4.257 4.320 0.001 0.000 0.202 203 K C 1.426 177.969 176.600 -0.095 0.000 1.048 203 K CA 0.666 56.910 56.287 -0.072 0.000 0.948 203 K CB 0.263 32.749 32.500 -0.023 0.000 0.742 203 K HN 0.034 nan 8.250 nan 0.000 0.458 204 V N -2.816 116.990 119.914 -0.180 0.000 3.421 204 V HA 0.367 4.488 4.120 0.001 0.000 0.316 204 V C 0.675 176.696 176.094 -0.122 0.000 1.347 204 V CA 0.205 62.416 62.300 -0.148 0.000 1.183 204 V CB -0.343 31.355 31.823 -0.209 0.000 1.092 204 V HN 0.312 nan 8.190 nan 0.000 0.433 205 G N 0.372 109.108 108.800 -0.107 0.000 2.143 205 G HA2 -0.226 3.734 3.960 0.001 0.000 0.248 205 G HA3 -0.226 3.734 3.960 0.001 0.000 0.248 205 G C -0.169 174.674 174.900 -0.094 0.000 0.991 205 G CA 0.717 45.765 45.100 -0.088 0.000 0.689 205 G HN 0.592 nan 8.290 nan 0.000 0.522 206 L N -1.496 119.661 121.223 -0.110 0.000 2.267 206 L HA 0.743 5.084 4.340 0.001 0.000 0.264 206 L C 1.847 178.750 176.870 0.055 0.000 1.021 206 L CA -0.518 54.288 54.840 -0.057 0.000 0.861 206 L CB 1.114 43.044 42.059 -0.216 0.000 1.443 206 L HN 0.885 nan 8.230 nan 0.000 0.475 207 G N 0.028 109.009 108.800 0.301 0.000 2.233 207 G HA2 -0.317 3.643 3.960 0.001 0.000 0.270 207 G HA3 -0.317 3.643 3.960 0.001 0.000 0.270 207 G C 0.853 175.750 174.900 -0.006 0.000 1.011 207 G CA 0.879 46.024 45.100 0.074 0.000 0.762 207 G HN 0.707 nan 8.290 nan 0.000 0.511 208 K N -0.438 119.970 120.400 0.013 0.000 2.360 208 K HA 0.026 4.346 4.320 0.001 0.000 0.201 208 K C 2.256 178.845 176.600 -0.019 0.000 1.046 208 K CA 0.990 57.272 56.287 -0.009 0.000 0.945 208 K CB 0.005 32.504 32.500 -0.001 0.000 0.750 208 K HN 0.420 nan 8.250 nan 0.000 0.464 209 G N 0.662 109.442 108.800 -0.033 0.000 3.453 209 G HA2 0.139 4.100 3.960 0.001 0.000 0.263 209 G HA3 0.139 4.100 3.960 0.001 0.000 0.263 209 G C 0.309 175.170 174.900 -0.064 0.000 1.060 209 G CA -0.283 44.793 45.100 -0.039 0.000 0.793 209 G HN 0.218 nan 8.290 nan 0.000 0.532 210 G N 0.389 109.140 108.800 -0.082 0.000 2.527 210 G HA2 0.489 4.449 3.960 0.001 0.000 0.248 210 G HA3 0.489 4.449 3.960 0.001 0.000 0.248 210 G C 0.066 174.919 174.900 -0.079 0.000 1.231 210 G CA 0.703 45.744 45.100 -0.099 0.000 0.838 210 G HN 1.062 nan 8.290 nan 0.000 0.570 211 S N 0.132 115.783 115.700 -0.082 0.000 2.636 211 S HA 0.231 4.701 4.470 0.001 0.000 0.266 211 S C 0.526 175.082 174.600 -0.073 0.000 1.147 211 S CA -0.824 57.335 58.200 -0.069 0.000 0.815 211 S CB 0.477 63.648 63.200 -0.047 0.000 1.119 211 S HN 0.438 nan 8.310 nan 0.000 0.470 212 L N 0.843 122.030 121.223 -0.061 0.000 2.622 212 L HA 0.128 4.469 4.340 0.001 0.000 0.233 212 L C 2.119 178.958 176.870 -0.052 0.000 1.156 212 L CA 0.658 55.465 54.840 -0.054 0.000 0.866 212 L CB -0.565 41.475 42.059 -0.032 0.000 0.980 212 L HN 0.673 nan 8.230 nan 0.000 0.448 213 K N 0.742 121.113 120.400 -0.049 0.000 2.314 213 K HA -0.016 4.305 4.320 0.001 0.000 0.198 213 K C 0.995 177.562 176.600 -0.054 0.000 1.045 213 K CA 1.008 57.268 56.287 -0.045 0.000 0.988 213 K CB 0.139 32.620 32.500 -0.031 0.000 0.783 213 K HN 0.432 nan 8.250 nan 0.000 0.484 214 N N -0.981 117.681 118.700 -0.064 0.000 2.160 214 N HA 0.021 4.762 4.740 0.001 0.000 0.226 214 N C -0.816 174.639 175.510 -0.092 0.000 1.256 214 N CA -0.254 52.754 53.050 -0.070 0.000 0.890 214 N CB 1.085 39.536 38.487 -0.061 0.000 1.116 214 N HN -0.269 nan 8.380 nan 0.000 0.517 215 T N 0.613 115.107 114.554 -0.100 0.000 2.993 215 T HA 0.323 4.674 4.350 0.001 0.000 0.312 215 T C -1.566 173.070 174.700 -0.107 0.000 1.115 215 T CA -0.541 61.486 62.100 -0.122 0.000 1.027 215 T CB 2.019 70.802 68.868 -0.141 0.000 1.116 215 T HN -0.024 nan 8.240 nan 0.000 0.464 216 L N 3.983 125.145 121.223 -0.102 0.000 2.261 216 L HA 0.515 4.855 4.340 0.001 0.000 0.289 216 L C -0.609 176.213 176.870 -0.080 0.000 1.059 216 L CA -0.264 54.532 54.840 -0.074 0.000 0.816 216 L CB 0.606 42.622 42.059 -0.072 0.000 1.191 216 L HN 0.502 nan 8.230 nan 0.000 0.431 217 V N 6.635 126.514 119.914 -0.059 0.000 2.383 217 V HA 0.398 4.518 4.120 0.001 0.000 0.275 217 V C 0.187 176.347 176.094 0.109 0.000 1.036 217 V CA -0.579 61.671 62.300 -0.083 0.000 0.889 217 V CB 1.213 32.905 31.823 -0.219 0.000 0.985 217 V HN 0.499 nan 8.190 nan 0.000 0.459 218 L N 4.411 125.660 121.223 0.044 0.000 2.325 218 L HA 0.843 5.184 4.340 0.001 0.000 0.278 218 L C 0.826 177.898 176.870 0.337 0.000 1.023 218 L CA -0.285 54.683 54.840 0.214 0.000 0.811 218 L CB 1.641 43.736 42.059 0.060 0.000 1.249 218 L HN 0.714 nan 8.230 nan 0.000 0.431 219 G N 0.296 109.355 108.800 0.433 0.000 2.795 219 G HA2 0.243 4.204 3.960 0.001 0.000 0.267 219 G HA3 0.243 4.204 3.960 0.001 0.000 0.267 219 G C 0.396 175.557 174.900 0.434 0.000 1.362 219 G CA -0.475 44.881 45.100 0.426 0.000 1.048 219 G HN 0.694 nan 8.290 nan 0.000 0.547 220 K N -0.539 120.122 120.400 0.435 0.000 2.103 220 K HA -0.116 4.204 4.320 0.001 0.000 0.207 220 K C 0.249 177.097 176.600 0.414 0.000 1.048 220 K CA 2.018 58.563 56.287 0.430 0.000 0.930 220 K CB 0.053 32.733 32.500 0.299 0.000 0.716 220 K HN 0.630 nan 8.250 nan 0.000 0.444 221 D N -0.910 119.707 120.400 0.362 0.000 3.279 221 D HA 0.054 4.695 4.640 0.001 0.000 0.336 221 D C -1.205 175.080 176.300 -0.024 0.000 1.512 221 D CA -0.472 53.727 54.000 0.332 0.000 0.754 221 D CB -0.057 40.843 40.800 0.167 0.000 1.278 221 D HN 0.268 nan 8.370 nan 0.000 0.553 222 K N -1.264 119.166 120.400 0.050 0.000 2.568 222 K HA 0.594 4.915 4.320 0.001 0.000 0.273 222 K C -1.491 175.101 176.600 -0.012 0.000 0.951 222 K CA -0.973 55.216 56.287 -0.164 0.000 0.854 222 K CB 2.208 34.581 32.500 -0.213 0.000 1.424 222 K HN -0.135 nan 8.250 nan 0.000 0.427 223 V N 3.370 123.226 119.914 -0.097 0.000 2.328 223 V HA 0.155 4.275 4.120 0.001 0.000 0.278 223 V C 0.196 176.285 176.094 -0.009 0.000 1.021 223 V CA -0.536 61.787 62.300 0.038 0.000 0.838 223 V CB 0.320 32.150 31.823 0.011 0.000 0.999 223 V HN 0.756 nan 8.190 nan 0.000 0.447 224 Y N 2.278 122.575 120.300 -0.004 0.000 2.145 224 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 224 Y C 1.455 177.335 175.900 -0.033 0.000 1.145 224 Y CA 0.986 59.076 58.100 -0.017 0.000 1.148 224 Y CB -0.283 38.168 38.460 -0.015 0.000 0.981 224 Y HN 0.605 nan 8.280 nan 0.000 0.507 225 N N 2.564 121.339 118.700 0.125 0.000 2.357 225 N HA -0.061 4.679 4.740 0.001 0.000 0.257 225 N C -1.646 173.864 175.510 -0.001 0.000 1.250 225 N CA -0.352 52.720 53.050 0.037 0.000 0.862 225 N CB 0.124 38.609 38.487 -0.003 0.000 1.066 225 N HN 0.140 nan 8.380 nan 0.000 0.468 226 P HA -0.204 nan 4.420 nan 0.000 0.218 226 P C 0.747 178.019 177.300 -0.046 0.000 1.149 226 P CA 1.226 64.309 63.100 -0.028 0.000 0.817 226 P CB 0.250 31.936 31.700 -0.023 0.000 0.785 227 E N 0.569 120.738 120.200 -0.052 0.000 2.409 227 E HA -0.003 4.348 4.350 0.001 0.000 0.198 227 E C 1.195 177.743 176.600 -0.086 0.000 1.024 227 E CA 0.973 57.329 56.400 -0.073 0.000 0.861 227 E CB -1.040 28.610 29.700 -0.083 0.000 0.788 227 E HN 0.230 nan 8.360 nan 0.000 0.521 228 G N 1.207 109.962 108.800 -0.074 0.000 2.645 228 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 228 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 228 G C -0.407 174.435 174.900 -0.097 0.000 1.322 228 G CA 0.063 45.115 45.100 -0.079 0.000 0.898 228 G HN 0.247 nan 8.290 nan 0.000 0.573 229 L N 0.460 121.623 121.223 -0.099 0.000 2.325 229 L HA 0.498 4.838 4.340 0.001 0.000 0.279 229 L C 1.936 178.678 176.870 -0.213 0.000 1.054 229 L CA -0.511 54.252 54.840 -0.128 0.000 0.804 229 L CB 1.586 43.602 42.059 -0.072 0.000 1.200 229 L HN 0.803 nan 8.230 nan 0.000 0.436 230 R N 1.879 122.174 120.500 -0.342 0.000 2.148 230 R HA 0.002 4.342 4.340 0.001 0.000 0.223 230 R C -0.615 175.199 176.300 -0.811 0.000 1.088 230 R CA 1.001 56.717 56.100 -0.640 0.000 0.985 230 R CB 0.291 30.053 30.300 -0.897 0.000 0.880 230 R HN 0.546 nan 8.270 nan 0.000 0.451 231 Y N -0.424 119.807 120.300 -0.114 0.000 2.524 231 Y HA 0.143 4.693 4.550 0.001 0.000 0.347 231 Y C 0.585 176.440 175.900 -0.075 0.000 1.005 231 Y CA -1.124 56.919 58.100 -0.094 0.000 1.025 231 Y CB 1.569 39.951 38.460 -0.129 0.000 1.275 231 Y HN -0.045 nan 8.280 nan 0.000 0.460 232 E N 0.957 121.226 120.200 0.116 0.000 2.265 232 E HA -0.204 4.146 4.350 0.001 0.000 0.196 232 E C -0.155 176.481 176.600 0.060 0.000 0.996 232 E CA 1.692 58.142 56.400 0.084 0.000 0.832 232 E CB -0.243 29.513 29.700 0.093 0.000 0.756 232 E HN 0.807 nan 8.360 nan 0.000 0.491 233 N N 0.396 119.131 118.700 0.059 0.000 2.338 233 N HA 0.035 4.775 4.740 0.001 0.000 0.251 233 N C 0.961 176.413 175.510 -0.097 0.000 1.199 233 N CA -0.003 53.043 53.050 -0.007 0.000 0.879 233 N CB 0.432 38.959 38.487 0.066 0.000 1.159 233 N HN 0.215 nan 8.380 nan 0.000 0.514 234 E N 0.858 121.029 120.200 -0.048 0.000 2.097 234 E HA -0.124 4.227 4.350 0.001 0.000 0.196 234 E C -0.894 175.586 176.600 -0.200 0.000 1.000 234 E CA 1.339 57.717 56.400 -0.037 0.000 0.804 234 E CB -0.398 29.306 29.700 0.008 0.000 0.740 234 E HN 0.291 nan 8.360 nan 0.000 0.454 235 P HA -0.173 nan 4.420 nan 0.000 0.215 235 P C 1.621 178.752 177.300 -0.283 0.000 1.157 235 P CA 2.068 64.700 63.100 -0.780 0.000 0.868 235 P CB -0.119 30.660 31.700 -1.535 0.000 0.788 236 V N -2.086 117.755 119.914 -0.122 0.000 2.515 236 V HA -0.158 3.962 4.120 0.001 0.000 0.250 236 V C 2.176 178.241 176.094 -0.050 0.000 1.058 236 V CA 1.421 63.752 62.300 0.052 0.000 1.064 236 V CB -1.369 30.640 31.823 0.309 0.000 0.675 236 V HN -0.006 nan 8.190 nan 0.000 0.461 237 R N -0.061 120.307 120.500 -0.220 0.000 2.081 237 R HA -0.176 4.165 4.340 0.001 0.000 0.235 237 R C 2.398 178.602 176.300 -0.159 0.000 1.131 237 R CA 2.058 57.907 56.100 -0.419 0.000 0.960 237 R CB -0.667 29.216 30.300 -0.694 0.000 0.856 237 R HN 0.713 nan 8.270 nan 0.000 0.436 238 H N 1.127 120.125 119.070 -0.121 0.000 2.389 238 H HA -0.010 4.547 4.556 0.001 0.000 0.299 238 H C 1.838 177.206 175.328 0.066 0.000 1.081 238 H CA 1.391 57.448 56.048 0.015 0.000 1.345 238 H CB 0.262 30.085 29.762 0.101 0.000 1.393 238 H HN -0.124 nan 8.280 nan 0.000 0.520 239 K N 0.051 120.428 120.400 -0.038 0.000 2.097 239 K HA -0.084 4.236 4.320 0.001 0.000 0.206 239 K C 2.230 178.691 176.600 -0.232 0.000 1.049 239 K CA 1.046 57.146 56.287 -0.312 0.000 0.933 239 K CB -0.446 31.401 32.500 -1.088 0.000 0.717 239 K HN 0.241 nan 8.250 nan 0.000 0.442 240 V N 1.020 120.881 119.914 -0.088 0.000 2.358 240 V HA -0.221 3.900 4.120 0.001 0.000 0.246 240 V C 2.103 178.177 176.094 -0.034 0.000 1.047 240 V CA 1.514 63.844 62.300 0.051 0.000 1.035 240 V CB -0.557 31.396 31.823 0.216 0.000 0.658 240 V HN 0.134 nan 8.190 nan 0.000 0.452 241 F N 1.611 121.416 119.950 -0.243 0.000 2.095 241 F HA -0.203 4.324 4.527 0.001 0.000 0.298 241 F C 2.172 177.840 175.800 -0.221 0.000 1.104 241 F CA 2.068 59.892 58.000 -0.294 0.000 1.232 241 F CB -0.430 38.324 39.000 -0.411 0.000 0.987 241 F HN 0.209 nan 8.300 nan 0.000 0.475 242 D N 0.272 120.522 120.400 -0.250 0.000 2.117 242 D HA -0.170 4.470 4.640 0.001 0.000 0.197 242 D C 2.272 178.508 176.300 -0.106 0.000 0.987 242 D CA 1.357 55.276 54.000 -0.135 0.000 0.829 242 D CB -0.672 40.106 40.800 -0.038 0.000 0.961 242 D HN 0.321 nan 8.370 nan 0.000 0.460 243 L N 0.896 122.052 121.223 -0.111 0.000 2.083 243 L HA -0.074 4.267 4.340 0.001 0.000 0.209 243 L C 2.047 178.834 176.870 -0.139 0.000 1.083 243 L CA 1.318 56.108 54.840 -0.083 0.000 0.752 243 L CB -0.571 41.468 42.059 -0.033 0.000 0.899 243 L HN 0.018 nan 8.230 nan 0.000 0.433 244 I N -0.596 119.851 120.570 -0.205 0.000 2.394 244 I HA -0.185 3.986 4.170 0.001 0.000 0.251 244 I C 2.359 178.430 176.117 -0.078 0.000 1.136 244 I CA 1.083 62.245 61.300 -0.230 0.000 1.425 244 I CB -0.893 36.863 38.000 -0.408 0.000 1.079 244 I HN 0.430 nan 8.210 nan 0.000 0.425 245 G N 0.323 109.022 108.800 -0.169 0.000 2.394 245 G HA2 -0.198 3.762 3.960 0.001 0.000 0.214 245 G HA3 -0.198 3.762 3.960 0.001 0.000 0.214 245 G C 1.258 176.178 174.900 0.034 0.000 1.176 245 G CA 0.582 45.636 45.100 -0.077 0.000 0.786 245 G HN 0.255 nan 8.290 nan 0.000 0.533 246 D N 0.527 120.939 120.400 0.020 0.000 2.178 246 D HA -0.029 4.611 4.640 0.001 0.000 0.202 246 D C 2.580 178.891 176.300 0.020 0.000 0.974 246 D CA 0.324 54.350 54.000 0.043 0.000 0.841 246 D CB -0.105 40.740 40.800 0.075 0.000 0.953 246 D HN 0.279 nan 8.370 nan 0.000 0.478 247 L N -0.144 121.073 121.223 -0.009 0.000 2.201 247 L HA -0.169 4.172 4.340 0.001 0.000 0.212 247 L C 2.234 179.122 176.870 0.030 0.000 1.105 247 L CA 0.591 55.407 54.840 -0.040 0.000 0.775 247 L CB -0.333 41.642 42.059 -0.138 0.000 0.913 247 L HN 0.050 nan 8.230 nan 0.000 0.440 248 Y N 0.793 121.010 120.300 -0.138 0.000 2.574 248 Y HA -0.103 4.447 4.550 0.001 0.000 0.294 248 Y C 2.059 177.864 175.900 -0.158 0.000 1.142 248 Y CA 0.586 58.499 58.100 -0.312 0.000 1.314 248 Y CB -0.401 37.871 38.460 -0.313 0.000 0.991 248 Y HN 0.141 nan 8.280 nan 0.000 0.555 249 L N -0.593 120.644 121.223 0.023 0.000 2.633 249 L HA -0.168 4.173 4.340 0.001 0.000 0.235 249 L C 1.857 178.748 176.870 0.035 0.000 1.163 249 L CA 0.378 55.222 54.840 0.007 0.000 0.859 249 L CB -0.424 41.673 42.059 0.063 0.000 0.973 249 L HN 0.154 nan 8.230 nan 0.000 0.451 250 L N -0.399 120.810 121.223 -0.024 0.000 2.552 250 L HA 0.010 4.351 4.340 0.001 0.000 0.227 250 L C 1.701 178.573 176.870 0.004 0.000 1.146 250 L CA 0.838 55.618 54.840 -0.099 0.000 0.858 250 L CB -0.257 41.541 42.059 -0.436 0.000 0.969 250 L HN 0.507 nan 8.230 nan 0.000 0.451 251 G N -0.642 108.142 108.800 -0.027 0.000 2.232 251 G HA2 -0.258 3.703 3.960 0.001 0.000 0.226 251 G HA3 -0.258 3.703 3.960 0.001 0.000 0.226 251 G C 0.244 175.132 174.900 -0.019 0.000 0.996 251 G CA 0.127 45.199 45.100 -0.047 0.000 0.626 251 G HN 0.486 nan 8.290 nan 0.000 0.509 252 S N -1.059 114.724 115.700 0.139 0.000 2.587 252 S HA 0.713 5.183 4.470 0.001 0.000 0.269 252 S C -3.440 171.360 174.600 0.332 0.000 1.154 252 S CA -0.941 57.414 58.200 0.259 0.000 0.824 252 S CB 2.286 65.584 63.200 0.163 0.000 1.118 252 S HN 0.133 nan 8.310 nan 0.000 0.462 253 P HA 0.163 nan 4.420 nan 0.000 0.264 253 P C -0.879 176.699 177.300 0.463 0.000 1.179 253 P CA -0.068 63.121 63.100 0.148 0.000 0.763 253 P CB 0.286 32.106 31.700 0.200 0.000 0.806 254 V N 4.763 125.044 119.914 0.612 0.000 2.547 254 V HA 0.366 4.487 4.120 0.001 0.000 0.299 254 V C 0.251 176.635 176.094 0.483 0.000 1.040 254 V CA -0.349 62.292 62.300 0.569 0.000 0.913 254 V CB 1.639 33.771 31.823 0.515 0.000 0.992 254 V HN 0.362 nan 8.190 nan 0.000 0.449 255 K N 3.195 123.843 120.400 0.413 0.000 2.483 255 K HA 0.787 5.107 4.320 0.001 0.000 0.256 255 K C -0.057 176.690 176.600 0.244 0.000 0.961 255 K CA -0.178 56.248 56.287 0.231 0.000 0.873 255 K CB 1.670 34.195 32.500 0.042 0.000 1.107 255 K HN 1.051 nan 8.250 nan 0.000 0.432 256 G N 1.383 110.325 108.800 0.236 0.000 2.355 256 G HA2 0.172 4.132 3.960 0.001 0.000 0.296 256 G HA3 0.172 4.132 3.960 0.001 0.000 0.296 256 G C -1.735 173.091 174.900 -0.123 0.000 1.507 256 G CA -0.832 44.246 45.100 -0.037 0.000 0.823 256 G HN 0.275 nan 8.290 nan 0.000 0.569 257 K N 0.430 120.622 120.400 -0.347 0.000 2.263 257 K HA 0.688 5.009 4.320 0.001 0.000 0.272 257 K C -1.251 175.153 176.600 -0.327 0.000 1.033 257 K CA -0.607 55.587 56.287 -0.153 0.000 0.884 257 K CB 0.553 33.006 32.500 -0.079 0.000 1.107 257 K HN 0.238 nan 8.250 nan 0.000 0.460 258 F N 3.495 123.529 119.950 0.139 0.000 2.508 258 F HA 0.360 4.887 4.527 0.001 0.000 0.325 258 F C -0.689 175.231 175.800 0.201 0.000 1.090 258 F CA -0.956 57.137 58.000 0.155 0.000 0.945 258 F CB 1.273 40.355 39.000 0.136 0.000 1.156 258 F HN 0.393 nan 8.300 nan 0.000 0.463 259 Y N 1.698 122.138 120.300 0.233 0.000 2.329 259 Y HA 0.554 5.105 4.550 0.001 0.000 0.328 259 Y C -0.937 175.042 175.900 0.131 0.000 0.992 259 Y CA -0.732 57.458 58.100 0.150 0.000 1.151 259 Y CB 1.685 40.190 38.460 0.075 0.000 1.150 259 Y HN 0.545 nan 8.280 nan 0.000 0.450 260 S N 7.249 122.622 115.700 -0.546 0.000 2.498 260 S HA 0.503 4.974 4.470 0.001 0.000 0.317 260 S C -1.681 172.382 174.600 -0.895 0.000 1.090 260 S CA -0.452 57.450 58.200 -0.497 0.000 1.089 260 S CB 0.222 63.317 63.200 -0.174 0.000 0.997 260 S HN 0.551 nan 8.310 nan 0.000 0.470 261 F N 6.147 125.649 119.950 -0.746 0.000 2.308 261 F HA 0.536 5.063 4.527 0.001 0.000 0.370 261 F C 0.928 176.469 175.800 -0.431 0.000 1.100 261 F CA -0.645 57.003 58.000 -0.586 0.000 1.108 261 F CB 0.093 38.975 39.000 -0.197 0.000 1.293 261 F HN 0.922 nan 8.300 nan 0.000 0.478 262 R N 2.236 122.167 120.500 -0.949 0.000 3.875 262 R HA -0.188 4.152 4.340 0.001 0.000 0.321 262 R C 0.723 176.912 176.300 -0.185 0.000 1.196 262 R CA 0.573 56.329 56.100 -0.573 0.000 0.868 262 R CB -2.087 27.776 30.300 -0.728 0.000 1.333 262 R HN 0.820 nan 8.270 nan 0.000 0.522 263 G N -0.134 108.584 108.800 -0.137 0.000 2.667 263 G HA2 0.501 4.461 3.960 0.001 0.000 0.250 263 G HA3 0.501 4.461 3.960 0.001 0.000 0.250 263 G C 0.440 175.430 174.900 0.150 0.000 1.212 263 G CA 0.279 45.408 45.100 0.049 0.000 0.874 263 G HN 0.293 nan 8.290 nan 0.000 0.561 264 G N -2.225 106.596 108.800 0.036 0.000 2.788 264 G HA2 0.448 4.408 3.960 0.001 0.000 0.293 264 G HA3 0.448 4.408 3.960 0.001 0.000 0.293 264 G C 0.467 175.308 174.900 -0.099 0.000 1.392 264 G CA -0.395 44.664 45.100 -0.068 0.000 0.810 264 G HN 0.485 nan 8.290 nan 0.000 0.508 265 H N 0.127 119.198 119.070 0.002 0.000 2.353 265 H HA -0.109 4.448 4.556 0.001 0.000 0.298 265 H C 2.873 178.182 175.328 -0.032 0.000 1.103 265 H CA 1.994 58.031 56.048 -0.018 0.000 1.293 265 H CB -0.358 29.382 29.762 -0.037 0.000 1.372 265 H HN 0.334 nan 8.280 nan 0.000 0.501 266 S N 0.728 116.464 115.700 0.059 0.000 2.353 266 S HA -0.135 4.335 4.470 0.001 0.000 0.222 266 S C 2.316 176.923 174.600 0.013 0.000 1.035 266 S CA 1.105 59.310 58.200 0.007 0.000 1.025 266 S CB -0.454 62.728 63.200 -0.030 0.000 0.902 266 S HN 0.147 nan 8.310 nan 0.000 0.440 267 L N 2.553 123.784 121.223 0.013 0.000 2.093 267 L HA -0.028 4.312 4.340 0.001 0.000 0.208 267 L C 1.683 178.570 176.870 0.029 0.000 1.085 267 L CA 1.514 56.365 54.840 0.019 0.000 0.755 267 L CB -0.893 41.177 42.059 0.019 0.000 0.904 267 L HN 0.137 nan 8.230 nan 0.000 0.435 268 N N -0.598 118.123 118.700 0.034 0.000 2.043 268 N HA -0.166 4.574 4.740 0.001 0.000 0.193 268 N C 1.891 177.415 175.510 0.024 0.000 1.037 268 N CA 1.784 54.854 53.050 0.034 0.000 0.851 268 N CB -0.703 37.809 38.487 0.042 0.000 1.027 268 N HN 0.244 nan 8.380 nan 0.000 0.422 269 V N 1.403 121.336 119.914 0.031 0.000 2.490 269 V HA -0.174 3.947 4.120 0.001 0.000 0.250 269 V C 2.390 178.477 176.094 -0.012 0.000 1.061 269 V CA 1.326 63.635 62.300 0.014 0.000 1.064 269 V CB -0.418 31.421 31.823 0.026 0.000 0.670 269 V HN 0.345 nan 8.190 nan 0.000 0.461 270 K N -0.263 120.136 120.400 -0.002 0.000 2.097 270 K HA -0.195 4.126 4.320 0.001 0.000 0.206 270 K C 2.142 178.735 176.600 -0.012 0.000 1.049 270 K CA 1.473 57.755 56.287 -0.009 0.000 0.933 270 K CB -0.171 32.331 32.500 0.004 0.000 0.717 270 K HN 0.353 nan 8.250 nan 0.000 0.442 271 L N 0.848 122.077 121.223 0.009 0.000 2.017 271 L HA -0.143 4.198 4.340 0.001 0.000 0.208 271 L C 1.980 178.845 176.870 -0.008 0.000 1.073 271 L CA 1.464 56.324 54.840 0.033 0.000 0.745 271 L CB -0.536 41.573 42.059 0.083 0.000 0.894 271 L HN -0.043 nan 8.230 nan 0.000 0.432 272 V N 0.043 119.925 119.914 -0.053 0.000 2.287 272 V HA -0.345 3.776 4.120 0.001 0.000 0.248 272 V C 2.668 178.586 176.094 -0.294 0.000 1.053 272 V CA 2.232 64.441 62.300 -0.150 0.000 1.027 272 V CB -0.707 31.042 31.823 -0.124 0.000 0.646 272 V HN 0.479 nan 8.190 nan 0.000 0.447 273 K N -0.399 119.827 120.400 -0.290 0.000 2.057 273 K HA -0.217 4.104 4.320 0.001 0.000 0.207 273 K C 2.172 178.646 176.600 -0.211 0.000 1.049 273 K CA 1.800 57.855 56.287 -0.388 0.000 0.931 273 K CB -0.202 32.183 32.500 -0.192 0.000 0.714 273 K HN 0.549 nan 8.250 nan 0.000 0.440 274 E N 0.718 120.861 120.200 -0.096 0.000 2.150 274 E HA -0.108 4.243 4.350 0.001 0.000 0.193 274 E C 2.028 178.634 176.600 0.011 0.000 0.985 274 E CA 0.547 56.931 56.400 -0.027 0.000 0.814 274 E CB 0.059 29.761 29.700 0.004 0.000 0.752 274 E HN 0.210 nan 8.360 nan 0.000 0.466 275 L N 0.297 121.526 121.223 0.011 0.000 2.093 275 L HA -0.158 4.183 4.340 0.001 0.000 0.208 275 L C 2.482 179.466 176.870 0.190 0.000 1.085 275 L CA 0.929 55.842 54.840 0.121 0.000 0.755 275 L CB -0.302 41.819 42.059 0.102 0.000 0.904 275 L HN 0.159 nan 8.230 nan 0.000 0.435 276 A N -0.053 122.769 122.820 0.004 0.000 1.898 276 A HA -0.198 4.123 4.320 0.001 0.000 0.216 276 A C 2.275 179.934 177.584 0.124 0.000 1.181 276 A CA 1.441 53.531 52.037 0.088 0.000 0.620 276 A CB -0.263 18.673 19.000 -0.106 0.000 0.819 276 A HN 0.284 nan 8.150 nan 0.000 0.442 277 K N 0.131 120.560 120.400 0.048 0.000 2.009 277 K HA -0.148 4.173 4.320 0.001 0.000 0.210 277 K C 1.630 178.276 176.600 0.076 0.000 1.049 277 K CA 1.793 58.115 56.287 0.058 0.000 0.929 277 K CB -0.218 32.299 32.500 0.028 0.000 0.714 277 K HN 0.374 nan 8.250 nan 0.000 0.440 278 K N 1.531 121.981 120.400 0.084 0.000 2.574 278 K HA -0.133 4.188 4.320 0.001 0.000 0.193 278 K C 0.238 176.894 176.600 0.093 0.000 1.035 278 K CA 0.736 57.071 56.287 0.079 0.000 0.982 278 K CB -0.239 32.308 32.500 0.079 0.000 0.795 278 K HN 0.306 nan 8.250 nan 0.000 0.491 279 Q N -0.297 119.584 119.800 0.134 0.000 2.405 279 Q HA -0.285 4.056 4.340 0.001 0.000 0.265 279 Q C -0.382 175.654 176.000 0.060 0.000 1.096 279 Q CA 1.112 56.996 55.803 0.136 0.000 0.982 279 Q CB -1.653 27.132 28.738 0.078 0.000 1.426 279 Q HN 0.270 nan 8.270 nan 0.000 0.527 280 K N 0.000 120.465 120.400 0.109 0.000 2.780 280 K HA 0.000 4.321 4.320 0.001 0.000 0.191 280 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 280 K CB 0.000 32.574 32.500 0.122 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543