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 2pnz_1_B DATA FIRST_RESID 8 DATA SEQUENCE AGIMRDHIIN LLKEGKRIDD RGFEDYRPIE IEVGVIEKAE GSALVKLGST DATA SEQUENCE QVLVGIKTSL GEPFPDTPNM GVMTTNVELV PLASPTFEPG PPDERAIELA DATA SEQUENCE RVIDRGIRES KALNLEKMVI VPGKIVRVVF IDVHVLDHDG NLMDAIGIAA DATA SEQUENCE IAALLNARVP KVRYNEETGE VETLDETEPL PVEKIPVPVT FAKIGNILVV DATA SEQUENCE DPSLDEELVM DGKITITTDE TGHISAVQKS EGGAFKLEEV MYAVETAFKK DATA SEQUENCE AEEIRKLILE AVEKAKQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.581 177.584 -0.004 0.000 1.274 8 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 8 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 9 G N 0.107 108.908 108.800 0.000 0.000 2.579 9 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.222 9 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.222 9 G C 1.187 176.092 174.900 0.008 0.000 1.201 9 G CA 0.877 45.978 45.100 0.002 0.000 0.710 9 G HN 1.858 nan 8.290 nan 0.000 0.516 10 I N -0.630 119.945 120.570 0.007 0.000 2.493 10 I HA 0.157 4.326 4.170 -0.001 0.000 0.254 10 I C 2.519 178.656 176.117 0.033 0.000 1.160 10 I CA 2.125 63.432 61.300 0.012 0.000 1.445 10 I CB -0.918 37.080 38.000 -0.004 0.000 1.086 10 I HN 0.319 nan 8.210 nan 0.000 0.433 11 M N 1.352 120.972 119.600 0.033 0.000 2.334 11 M HA -0.003 4.477 4.480 -0.001 0.000 0.266 11 M C 2.321 178.658 176.300 0.062 0.000 1.082 11 M CA 1.317 56.654 55.300 0.062 0.000 1.141 11 M CB -0.553 32.070 32.600 0.038 0.000 1.380 11 M HN 0.137 nan 8.290 nan 0.000 0.440 12 R N 0.548 121.065 120.500 0.030 0.000 2.096 12 R HA -0.184 4.156 4.340 -0.001 0.000 0.240 12 R C 1.569 177.880 176.300 0.017 0.000 1.139 12 R CA 2.302 58.410 56.100 0.014 0.000 0.952 12 R CB -0.679 29.622 30.300 0.000 0.000 0.854 12 R HN 0.314 nan 8.270 nan 0.000 0.436 13 D N -0.921 119.499 120.400 0.033 0.000 2.117 13 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 13 D C 1.778 178.115 176.300 0.062 0.000 0.987 13 D CA 1.566 55.588 54.000 0.037 0.000 0.829 13 D CB -0.444 40.380 40.800 0.041 0.000 0.961 13 D HN 0.428 nan 8.370 nan 0.000 0.460 14 H N 0.734 119.802 119.070 -0.004 0.000 2.353 14 H HA 0.001 4.557 4.556 -0.001 0.000 0.300 14 H C 2.183 177.514 175.328 0.005 0.000 1.090 14 H CA 1.259 57.308 56.048 0.001 0.000 1.327 14 H CB -0.360 29.402 29.762 0.000 0.000 1.383 14 H HN 0.071 nan 8.280 nan 0.000 0.508 15 I N -0.242 120.295 120.570 -0.055 0.000 2.142 15 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 15 I C 2.326 178.384 176.117 -0.099 0.000 1.078 15 I CA 1.379 62.617 61.300 -0.104 0.000 1.343 15 I CB -0.318 37.666 38.000 -0.027 0.000 1.046 15 I HN 0.275 nan 8.210 nan 0.000 0.405 16 I N 1.027 121.559 120.570 -0.062 0.000 2.151 16 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 16 I C 2.224 178.308 176.117 -0.056 0.000 1.080 16 I CA 1.644 62.910 61.300 -0.057 0.000 1.339 16 I CB -0.497 37.480 38.000 -0.039 0.000 1.039 16 I HN 0.322 nan 8.210 nan 0.000 0.409 17 N N 0.634 119.298 118.700 -0.060 0.000 2.142 17 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 17 N C 1.890 177.359 175.510 -0.069 0.000 1.023 17 N CA 1.092 54.113 53.050 -0.048 0.000 0.852 17 N CB -0.424 38.050 38.487 -0.022 0.000 0.998 17 N HN 0.292 nan 8.380 nan 0.000 0.424 18 L N 0.353 121.482 121.223 -0.156 0.000 2.079 18 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 18 L C 2.096 178.968 176.870 0.005 0.000 1.081 18 L CA 0.836 55.600 54.840 -0.126 0.000 0.752 18 L CB -0.271 41.644 42.059 -0.240 0.000 0.896 18 L HN 0.218 nan 8.230 nan 0.000 0.433 19 L N -0.726 120.506 121.223 0.015 0.000 2.109 19 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 19 L C 2.451 179.411 176.870 0.150 0.000 1.086 19 L CA 0.962 55.866 54.840 0.106 0.000 0.760 19 L CB -0.263 41.764 42.059 -0.054 0.000 0.910 19 L HN 0.147 nan 8.230 nan 0.000 0.437 20 K N 0.556 120.989 120.400 0.054 0.000 2.281 20 K HA -0.175 4.145 4.320 -0.001 0.000 0.203 20 K C 1.188 177.829 176.600 0.069 0.000 1.046 20 K CA 1.078 57.397 56.287 0.053 0.000 0.938 20 K CB -0.110 32.399 32.500 0.015 0.000 0.737 20 K HN 0.375 nan 8.250 nan 0.000 0.458 21 E N -1.090 119.148 120.200 0.064 0.000 2.437 21 E HA 0.198 4.547 4.350 -0.001 0.000 0.195 21 E C 0.539 177.152 176.600 0.022 0.000 1.029 21 E CA 0.232 56.653 56.400 0.035 0.000 0.948 21 E CB 0.536 30.243 29.700 0.011 0.000 1.082 21 E HN 0.311 nan 8.360 nan 0.000 0.456 22 G N 1.938 110.787 108.800 0.081 0.000 2.175 22 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.265 22 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.265 22 G C 0.130 174.913 174.900 -0.195 0.000 0.979 22 G CA 0.593 45.610 45.100 -0.138 0.000 0.663 22 G HN 0.235 nan 8.290 nan 0.000 0.533 23 K N -0.439 119.987 120.400 0.043 0.000 2.166 23 K HA 0.783 5.102 4.320 -0.001 0.000 0.245 23 K C 0.353 177.039 176.600 0.143 0.000 0.967 23 K CA -0.822 55.490 56.287 0.041 0.000 0.863 23 K CB 1.605 34.106 32.500 0.002 0.000 1.107 23 K HN 0.193 nan 8.250 nan 0.000 0.436 24 R N 0.788 121.348 120.500 0.099 0.000 2.854 24 R HA 0.322 4.662 4.340 -0.001 0.000 0.271 24 R C 1.412 177.735 176.300 0.039 0.000 0.994 24 R CA -0.602 55.551 56.100 0.088 0.000 0.945 24 R CB 1.167 31.542 30.300 0.125 0.000 1.194 24 R HN 0.679 nan 8.270 nan 0.000 0.476 25 I N -1.417 119.170 120.570 0.029 0.000 2.454 25 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 25 I C 0.675 176.826 176.117 0.056 0.000 1.156 25 I CA 1.313 62.645 61.300 0.053 0.000 1.433 25 I CB -0.327 37.723 38.000 0.084 0.000 1.082 25 I HN 0.543 nan 8.210 nan 0.000 0.432 26 D N -0.104 120.322 120.400 0.043 0.000 2.342 26 D HA -0.043 4.596 4.640 -0.001 0.000 0.221 26 D C 0.278 176.597 176.300 0.033 0.000 1.101 26 D CA -0.062 53.960 54.000 0.036 0.000 0.837 26 D CB -0.520 40.298 40.800 0.030 0.000 0.938 26 D HN 0.332 nan 8.370 nan 0.000 0.508 27 D N -0.178 120.242 120.400 0.033 0.000 3.076 27 D HA -0.199 4.441 4.640 -0.001 0.000 0.218 27 D C 0.054 176.366 176.300 0.020 0.000 1.156 27 D CA 0.494 54.507 54.000 0.022 0.000 0.921 27 D CB -1.271 39.539 40.800 0.017 0.000 1.113 27 D HN 0.461 nan 8.370 nan 0.000 0.418 28 R N 0.486 121.007 120.500 0.034 0.000 2.694 28 R HA 0.398 4.738 4.340 -0.001 0.000 0.268 28 R C 1.296 177.618 176.300 0.036 0.000 1.061 28 R CA 0.661 56.786 56.100 0.041 0.000 1.133 28 R CB 0.466 30.796 30.300 0.050 0.000 1.020 28 R HN 0.093 nan 8.270 nan 0.000 0.475 29 G N 0.713 109.526 108.800 0.022 0.000 2.599 29 G HA2 0.106 4.066 3.960 -0.001 0.000 0.264 29 G HA3 0.106 4.066 3.960 -0.001 0.000 0.264 29 G C 0.602 175.581 174.900 0.131 0.000 1.200 29 G CA -0.654 44.428 45.100 -0.031 0.000 0.896 29 G HN 0.662 nan 8.290 nan 0.000 0.536 30 F N -0.957 119.029 119.950 0.059 0.000 2.307 30 F HA -0.083 4.443 4.527 -0.001 0.000 0.301 30 F C 2.264 178.137 175.800 0.122 0.000 1.076 30 F CA 0.919 58.970 58.000 0.085 0.000 1.383 30 F CB 0.309 39.370 39.000 0.102 0.000 1.055 30 F HN 0.417 nan 8.300 nan 0.000 0.526 31 E N -0.602 119.774 120.200 0.294 0.000 2.499 31 E HA 0.034 4.384 4.350 -0.001 0.000 0.199 31 E C -0.645 176.050 176.600 0.160 0.000 1.016 31 E CA -0.257 56.290 56.400 0.246 0.000 0.933 31 E CB 0.257 30.119 29.700 0.271 0.000 1.050 31 E HN 0.191 nan 8.360 nan 0.000 0.462 32 D N 0.244 120.713 120.400 0.115 0.000 2.177 32 D HA 0.135 4.775 4.640 -0.001 0.000 0.247 32 D C -0.387 175.934 176.300 0.034 0.000 1.063 32 D CA -0.222 53.844 54.000 0.110 0.000 0.867 32 D CB 0.836 41.688 40.800 0.087 0.000 1.168 32 D HN -0.026 nan 8.370 nan 0.000 0.445 33 Y N 0.979 121.285 120.300 0.009 0.000 2.326 33 Y HA 0.152 4.702 4.550 -0.001 0.000 0.333 33 Y C 1.659 177.564 175.900 0.010 0.000 1.240 33 Y CA 0.059 58.157 58.100 -0.003 0.000 1.365 33 Y CB 0.733 39.184 38.460 -0.015 0.000 1.289 33 Y HN 0.064 nan 8.280 nan 0.000 0.548 34 R N 2.043 122.626 120.500 0.138 0.000 2.822 34 R HA 0.161 4.500 4.340 -0.001 0.000 0.277 34 R C -2.360 174.011 176.300 0.118 0.000 1.102 34 R CA -1.452 54.708 56.100 0.099 0.000 1.207 34 R CB -0.486 29.856 30.300 0.070 0.000 1.139 34 R HN 0.373 nan 8.270 nan 0.000 0.557 35 P HA 0.023 nan 4.420 nan 0.000 0.268 35 P C -0.735 176.602 177.300 0.063 0.000 1.204 35 P CA 0.634 63.770 63.100 0.062 0.000 0.768 35 P CB 0.387 32.112 31.700 0.043 0.000 0.842 36 I N 2.683 123.282 120.570 0.047 0.000 2.441 36 I HA 0.313 4.482 4.170 -0.001 0.000 0.295 36 I C 0.550 176.677 176.117 0.017 0.000 0.994 36 I CA -0.419 60.900 61.300 0.031 0.000 1.144 36 I CB 1.586 39.583 38.000 -0.005 0.000 1.314 36 I HN 0.209 nan 8.210 nan 0.000 0.445 37 E N 6.561 126.773 120.200 0.019 0.000 2.224 37 E HA 0.598 4.948 4.350 -0.001 0.000 0.265 37 E C -1.320 175.286 176.600 0.011 0.000 0.878 37 E CA -0.598 55.811 56.400 0.014 0.000 0.759 37 E CB 2.702 32.414 29.700 0.020 0.000 1.164 37 E HN 0.397 nan 8.360 nan 0.000 0.414 38 I N 2.246 122.819 120.570 0.004 0.000 2.466 38 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 38 I C -0.465 175.655 176.117 0.005 0.000 1.026 38 I CA -0.427 60.875 61.300 0.003 0.000 1.078 38 I CB 1.972 39.968 38.000 -0.006 0.000 1.249 38 I HN 0.384 nan 8.210 nan 0.000 0.429 39 E N 5.238 125.443 120.200 0.009 0.000 2.260 39 E HA 0.557 4.906 4.350 -0.001 0.000 0.266 39 E C -1.817 174.789 176.600 0.010 0.000 0.887 39 E CA -0.506 55.900 56.400 0.009 0.000 0.777 39 E CB 2.729 32.436 29.700 0.012 0.000 1.205 39 E HN 0.329 nan 8.360 nan 0.000 0.414 40 V N 2.749 122.668 119.914 0.008 0.000 2.667 40 V HA 0.585 4.704 4.120 -0.001 0.000 0.308 40 V C 0.807 176.906 176.094 0.007 0.000 1.048 40 V CA 0.768 63.072 62.300 0.007 0.000 0.928 40 V CB 1.683 33.508 31.823 0.005 0.000 1.004 40 V HN 1.006 nan 8.190 nan 0.000 0.444 41 G N 3.287 112.092 108.800 0.008 0.000 2.160 41 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.244 41 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.244 41 G C 0.523 175.427 174.900 0.006 0.000 1.022 41 G CA 0.728 45.832 45.100 0.007 0.000 0.741 41 G HN 1.451 nan 8.290 nan 0.000 0.508 42 V N -2.378 117.541 119.914 0.008 0.000 2.591 42 V HA 0.325 4.444 4.120 -0.001 0.000 0.249 42 V C 1.370 177.467 176.094 0.005 0.000 1.053 42 V CA 0.818 63.123 62.300 0.008 0.000 1.068 42 V CB -0.173 31.657 31.823 0.013 0.000 0.689 42 V HN 0.348 nan 8.190 nan 0.000 0.462 43 I N 3.564 124.135 120.570 0.003 0.000 2.287 43 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 43 I C 1.418 177.533 176.117 -0.003 0.000 1.069 43 I CA -0.079 61.219 61.300 -0.003 0.000 1.237 43 I CB 0.687 38.681 38.000 -0.011 0.000 1.418 43 I HN 0.508 nan 8.210 nan 0.000 0.481 44 E N 5.549 125.747 120.200 -0.003 0.000 2.442 44 E HA -0.058 4.292 4.350 -0.001 0.000 0.195 44 E C 0.888 177.486 176.600 -0.004 0.000 1.030 44 E CA 0.447 56.846 56.400 -0.002 0.000 0.869 44 E CB 0.246 29.946 29.700 -0.000 0.000 0.857 44 E HN 0.516 nan 8.360 nan 0.000 0.505 45 K N 1.018 121.414 120.400 -0.008 0.000 2.186 45 K HA 0.167 4.487 4.320 -0.001 0.000 0.202 45 K C 1.152 177.747 176.600 -0.009 0.000 1.052 45 K CA 0.590 56.871 56.287 -0.010 0.000 0.965 45 K CB 0.156 32.647 32.500 -0.015 0.000 0.746 45 K HN 0.113 nan 8.250 nan 0.000 0.457 46 A N 1.455 124.269 122.820 -0.010 0.000 2.448 46 A HA -0.010 4.310 4.320 -0.001 0.000 0.239 46 A C 0.663 178.250 177.584 0.005 0.000 1.080 46 A CA -0.134 51.901 52.037 -0.004 0.000 0.779 46 A CB 0.319 19.316 19.000 -0.004 0.000 1.026 46 A HN 0.118 nan 8.150 nan 0.000 0.499 47 E N 0.273 120.481 120.200 0.013 0.000 2.077 47 E HA 0.133 4.482 4.350 -0.001 0.000 0.193 47 E C 1.000 177.609 176.600 0.014 0.000 0.989 47 E CA 1.735 58.145 56.400 0.016 0.000 0.800 47 E CB -0.086 29.629 29.700 0.025 0.000 0.746 47 E HN 0.843 nan 8.360 nan 0.000 0.452 48 G N -1.378 107.431 108.800 0.016 0.000 2.690 48 G HA2 0.587 4.547 3.960 -0.001 0.000 0.293 48 G HA3 0.587 4.547 3.960 -0.001 0.000 0.293 48 G C -1.112 173.796 174.900 0.014 0.000 1.399 48 G CA -0.176 44.932 45.100 0.014 0.000 0.890 48 G HN 0.143 nan 8.290 nan 0.000 0.485 49 S N -1.512 114.195 115.700 0.013 0.000 2.588 49 S HA 0.920 5.390 4.470 -0.001 0.000 0.269 49 S C -0.831 173.777 174.600 0.014 0.000 1.157 49 S CA -0.275 57.934 58.200 0.014 0.000 0.824 49 S CB 1.686 64.892 63.200 0.010 0.000 1.126 49 S HN 2.426 nan 8.310 nan 0.000 0.464 50 A N 0.541 123.372 122.820 0.018 0.000 2.513 50 A HA 0.710 5.030 4.320 -0.001 0.000 0.296 50 A C -1.756 175.843 177.584 0.025 0.000 1.052 50 A CA -0.571 51.477 52.037 0.017 0.000 0.714 50 A CB 1.402 20.410 19.000 0.014 0.000 1.279 50 A HN 1.383 nan 8.150 nan 0.000 0.397 51 L N 3.160 124.397 121.223 0.024 0.000 2.280 51 L HA 0.735 5.074 4.340 -0.001 0.000 0.287 51 L C -1.053 175.833 176.870 0.027 0.000 1.023 51 L CA -0.272 54.587 54.840 0.031 0.000 0.819 51 L CB 1.468 43.545 42.059 0.030 0.000 1.212 51 L HN 0.462 nan 8.230 nan 0.000 0.420 52 V N 5.454 125.387 119.914 0.031 0.000 2.459 52 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 52 V C -0.256 175.862 176.094 0.039 0.000 1.029 52 V CA -0.783 61.534 62.300 0.028 0.000 0.874 52 V CB 1.689 33.526 31.823 0.024 0.000 0.985 52 V HN 0.671 nan 8.190 nan 0.000 0.438 53 K N 4.901 125.324 120.400 0.038 0.000 2.323 53 K HA 0.620 4.940 4.320 -0.001 0.000 0.259 53 K C -1.477 175.157 176.600 0.056 0.000 0.947 53 K CA -0.796 55.519 56.287 0.047 0.000 0.819 53 K CB 2.215 34.739 32.500 0.040 0.000 1.109 53 K HN 0.326 nan 8.250 nan 0.000 0.429 54 L N 3.068 124.335 121.223 0.073 0.000 2.335 54 L HA 0.266 4.606 4.340 -0.001 0.000 0.268 54 L C 0.788 177.706 176.870 0.080 0.000 1.037 54 L CA 0.669 55.569 54.840 0.099 0.000 0.895 54 L CB 0.714 42.849 42.059 0.126 0.000 1.266 54 L HN 1.031 nan 8.230 nan 0.000 0.439 55 G N 2.325 111.167 108.800 0.069 0.000 2.565 55 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.295 55 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.295 55 G C 0.923 175.849 174.900 0.043 0.000 1.165 55 G CA 0.412 45.542 45.100 0.050 0.000 0.977 55 G HN 0.418 nan 8.290 nan 0.000 0.546 56 S N 0.962 116.685 115.700 0.037 0.000 2.556 56 S HA 0.350 4.820 4.470 -0.001 0.000 0.216 56 S C 0.912 175.539 174.600 0.045 0.000 0.970 56 S CA 1.021 59.240 58.200 0.032 0.000 0.912 56 S CB 0.179 63.389 63.200 0.015 0.000 0.790 56 S HN 0.757 nan 8.310 nan 0.000 0.504 57 T N 3.274 117.867 114.554 0.063 0.000 2.884 57 T HA 0.272 4.622 4.350 -0.001 0.000 0.298 57 T C -0.247 174.500 174.700 0.078 0.000 0.998 57 T CA 0.165 62.320 62.100 0.092 0.000 1.124 57 T CB 0.624 69.564 68.868 0.119 0.000 0.931 57 T HN 0.229 nan 8.240 nan 0.000 0.531 58 Q N 1.887 121.736 119.800 0.082 0.000 2.274 58 Q HA 0.571 4.911 4.340 -0.001 0.000 0.268 58 Q C -1.174 174.870 176.000 0.073 0.000 1.015 58 Q CA -0.808 55.036 55.803 0.069 0.000 0.775 58 Q CB 2.595 31.370 28.738 0.061 0.000 1.256 58 Q HN 0.553 nan 8.270 nan 0.000 0.442 59 V N 2.299 122.251 119.914 0.063 0.000 2.588 59 V HA 0.621 4.741 4.120 -0.001 0.000 0.304 59 V C -1.346 174.786 176.094 0.063 0.000 1.042 59 V CA -0.722 61.615 62.300 0.063 0.000 0.877 59 V CB 1.719 33.572 31.823 0.050 0.000 0.996 59 V HN 0.776 nan 8.190 nan 0.000 0.425 60 L N 5.844 127.117 121.223 0.084 0.000 2.309 60 L HA 0.753 5.092 4.340 -0.001 0.000 0.282 60 L C -0.915 176.003 176.870 0.081 0.000 1.036 60 L CA -0.606 54.282 54.840 0.080 0.000 0.806 60 L CB 1.909 44.028 42.059 0.099 0.000 1.220 60 L HN 0.678 nan 8.230 nan 0.000 0.429 61 V N 3.223 123.169 119.914 0.053 0.000 2.656 61 V HA 0.696 4.816 4.120 -0.001 0.000 0.307 61 V C 0.247 176.361 176.094 0.034 0.000 1.051 61 V CA -0.508 61.821 62.300 0.047 0.000 0.893 61 V CB 1.848 33.693 31.823 0.037 0.000 0.999 61 V HN 0.881 nan 8.190 nan 0.000 0.426 62 G N 3.757 112.576 108.800 0.031 0.000 2.495 62 G HA2 0.801 4.760 3.960 -0.001 0.000 0.318 62 G HA3 0.801 4.760 3.960 -0.001 0.000 0.318 62 G C -1.380 173.542 174.900 0.036 0.000 1.257 62 G CA -0.531 44.579 45.100 0.017 0.000 0.962 62 G HN 0.583 nan 8.290 nan 0.000 0.483 63 I N 1.435 122.027 120.570 0.037 0.000 2.447 63 I HA 0.367 4.537 4.170 -0.001 0.000 0.287 63 I C -0.444 175.711 176.117 0.064 0.000 1.023 63 I CA -0.627 60.709 61.300 0.060 0.000 1.083 63 I CB 2.141 40.167 38.000 0.044 0.000 1.245 63 I HN 0.099 nan 8.210 nan 0.000 0.434 64 K N 4.551 125.018 120.400 0.112 0.000 2.345 64 K HA 0.622 4.941 4.320 -0.001 0.000 0.255 64 K C -0.685 176.047 176.600 0.220 0.000 0.934 64 K CA -0.608 55.747 56.287 0.113 0.000 0.801 64 K CB 2.615 35.140 32.500 0.042 0.000 1.137 64 K HN 0.673 nan 8.250 nan 0.000 0.424 65 T N -1.746 112.899 114.554 0.152 0.000 2.893 65 T HA 0.604 4.954 4.350 -0.001 0.000 0.291 65 T C -0.260 174.520 174.700 0.134 0.000 1.028 65 T CA -0.620 61.566 62.100 0.144 0.000 0.995 65 T CB 2.010 70.915 68.868 0.062 0.000 1.051 65 T HN 0.345 nan 8.240 nan 0.000 0.470 66 S N 0.651 116.433 115.700 0.138 0.000 2.840 66 S HA 0.771 5.241 4.470 -0.001 0.000 0.307 66 S C -1.504 173.122 174.600 0.043 0.000 1.180 66 S CA -0.960 57.296 58.200 0.092 0.000 0.846 66 S CB 0.970 64.244 63.200 0.124 0.000 1.233 66 S HN 0.754 nan 8.310 nan 0.000 0.548 67 L N 1.295 122.533 121.223 0.025 0.000 2.317 67 L HA 0.805 5.145 4.340 -0.001 0.000 0.281 67 L C 0.527 177.388 176.870 -0.016 0.000 1.024 67 L CA -0.337 54.500 54.840 -0.004 0.000 0.810 67 L CB 1.600 43.658 42.059 -0.002 0.000 1.240 67 L HN 0.825 nan 8.230 nan 0.000 0.427 68 G N 1.507 110.276 108.800 -0.052 0.000 2.663 68 G HA2 0.365 4.324 3.960 -0.001 0.000 0.299 68 G HA3 0.365 4.324 3.960 -0.001 0.000 0.299 68 G C -1.528 173.307 174.900 -0.109 0.000 1.372 68 G CA -0.620 44.438 45.100 -0.071 0.000 0.781 68 G HN 0.467 nan 8.290 nan 0.000 0.491 69 E N 1.410 121.535 120.200 -0.125 0.000 2.360 69 E HA 0.240 4.590 4.350 -0.001 0.000 0.269 69 E C -1.952 174.508 176.600 -0.233 0.000 1.022 69 E CA -1.088 55.226 56.400 -0.143 0.000 0.887 69 E CB 1.365 30.995 29.700 -0.118 0.000 0.990 69 E HN 0.229 nan 8.360 nan 0.000 0.426 70 P HA 0.113 nan 4.420 nan 0.000 0.278 70 P C -0.595 176.568 177.300 -0.229 0.000 1.266 70 P CA -0.438 62.511 63.100 -0.251 0.000 0.807 70 P CB 0.488 32.122 31.700 -0.111 0.000 1.094 71 F N 0.877 120.806 119.950 -0.035 0.000 2.563 71 F HA 0.071 4.598 4.527 -0.000 0.000 0.363 71 F C -0.601 175.184 175.800 -0.025 0.000 1.123 71 F CA -1.201 56.782 58.000 -0.028 0.000 1.307 71 F CB -0.861 38.121 39.000 -0.030 0.000 1.115 71 F HN 0.324 nan 8.300 nan 0.000 0.592 72 P HA -0.225 nan 4.420 nan 0.000 0.216 72 P C 1.024 178.367 177.300 0.071 0.000 1.153 72 P CA 1.903 65.050 63.100 0.080 0.000 0.858 72 P CB -0.061 31.677 31.700 0.064 0.000 0.789 73 D N 0.212 120.662 120.400 0.083 0.000 2.172 73 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 73 D C 0.723 177.052 176.300 0.049 0.000 0.999 73 D CA 1.738 55.767 54.000 0.048 0.000 0.856 73 D CB -1.392 39.419 40.800 0.018 0.000 0.934 73 D HN 0.305 nan 8.370 nan 0.000 0.453 74 T N -2.829 111.776 114.554 0.084 0.000 3.418 74 T HA 0.295 4.645 4.350 -0.001 0.000 0.315 74 T C -2.264 172.464 174.700 0.046 0.000 1.447 74 T CA -1.365 60.775 62.100 0.065 0.000 1.641 74 T CB 1.928 70.849 68.868 0.088 0.000 0.904 74 T HN -0.166 nan 8.240 nan 0.000 0.640 75 P HA -0.039 nan 4.420 nan 0.000 0.226 75 P C 0.445 177.733 177.300 -0.020 0.000 1.146 75 P CA 0.740 63.834 63.100 -0.010 0.000 0.773 75 P CB 0.115 31.806 31.700 -0.014 0.000 0.772 76 N N -0.608 118.087 118.700 -0.008 0.000 2.273 76 N HA 0.237 4.977 4.740 -0.001 0.000 0.231 76 N C 0.155 175.658 175.510 -0.011 0.000 1.134 76 N CA 0.174 53.216 53.050 -0.014 0.000 0.856 76 N CB 0.269 38.749 38.487 -0.011 0.000 1.068 76 N HN 0.263 nan 8.380 nan 0.000 0.510 77 M N -0.392 119.203 119.600 -0.008 0.000 2.284 77 M HA 0.319 4.798 4.480 -0.001 0.000 0.281 77 M C 0.362 176.653 176.300 -0.016 0.000 1.083 77 M CA -0.635 54.664 55.300 -0.002 0.000 0.965 77 M CB 2.560 35.175 32.600 0.024 0.000 1.717 77 M HN -0.016 nan 8.290 nan 0.000 0.479 78 G N 1.686 110.468 108.800 -0.029 0.000 2.661 78 G HA2 0.384 4.344 3.960 -0.001 0.000 0.272 78 G HA3 0.384 4.344 3.960 -0.001 0.000 0.272 78 G C -0.673 174.197 174.900 -0.049 0.000 1.296 78 G CA -0.395 44.672 45.100 -0.054 0.000 0.998 78 G HN 0.521 nan 8.290 nan 0.000 0.553 79 V N 0.561 120.413 119.914 -0.103 0.000 2.581 79 V HA 0.628 4.748 4.120 -0.001 0.000 0.303 79 V C 0.148 176.172 176.094 -0.117 0.000 1.041 79 V CA -0.554 61.688 62.300 -0.096 0.000 0.907 79 V CB 1.693 33.358 31.823 -0.264 0.000 0.994 79 V HN 0.788 nan 8.190 nan 0.000 0.442 80 M N 3.554 123.121 119.600 -0.055 0.000 2.393 80 M HA 0.658 5.138 4.480 -0.001 0.000 0.299 80 M C -1.138 175.118 176.300 -0.073 0.000 1.103 80 M CA -0.095 55.149 55.300 -0.093 0.000 0.910 80 M CB 2.249 34.823 32.600 -0.044 0.000 1.659 80 M HN 0.786 nan 8.290 nan 0.000 0.445 81 T N 2.506 116.988 114.554 -0.121 0.000 2.952 81 T HA 0.668 5.018 4.350 -0.001 0.000 0.305 81 T C -1.472 173.237 174.700 0.015 0.000 1.064 81 T CA -0.248 61.824 62.100 -0.045 0.000 1.008 81 T CB 1.657 70.486 68.868 -0.065 0.000 1.078 81 T HN 0.737 nan 8.240 nan 0.000 0.459 82 T N 5.164 119.741 114.554 0.038 0.000 2.841 82 T HA 0.542 4.891 4.350 -0.001 0.000 0.285 82 T C -0.800 173.931 174.700 0.052 0.000 0.991 82 T CA -0.853 61.273 62.100 0.044 0.000 0.966 82 T CB 0.982 69.861 68.868 0.018 0.000 0.962 82 T HN 0.647 nan 8.240 nan 0.000 0.438 83 N N 2.140 120.878 118.700 0.064 0.000 2.225 83 N HA 0.519 5.258 4.740 -0.001 0.000 0.298 83 N C -1.711 173.817 175.510 0.030 0.000 1.076 83 N CA -0.471 52.608 53.050 0.048 0.000 0.792 83 N CB 2.241 40.771 38.487 0.071 0.000 1.498 83 N HN 0.283 nan 8.380 nan 0.000 0.474 84 V N 2.776 122.688 119.914 -0.004 0.000 2.378 84 V HA 0.298 4.417 4.120 -0.001 0.000 0.288 84 V C -0.520 175.534 176.094 -0.065 0.000 1.016 84 V CA -0.716 61.563 62.300 -0.035 0.000 0.840 84 V CB 1.402 33.183 31.823 -0.069 0.000 0.994 84 V HN 0.582 nan 8.190 nan 0.000 0.431 85 E N 4.584 124.753 120.200 -0.052 0.000 2.130 85 E HA 0.325 4.674 4.350 -0.001 0.000 0.284 85 E C -0.844 175.597 176.600 -0.265 0.000 1.018 85 E CA -0.802 55.529 56.400 -0.116 0.000 0.817 85 E CB 1.818 31.508 29.700 -0.017 0.000 1.078 85 E HN 0.275 nan 8.360 nan 0.000 0.396 86 L N 4.441 125.426 121.223 -0.397 0.000 2.358 86 L HA 0.107 4.447 4.340 -0.001 0.000 0.274 86 L C 0.048 176.667 176.870 -0.418 0.000 1.136 86 L CA -0.648 53.725 54.840 -0.779 0.000 0.970 86 L CB 0.076 41.337 42.059 -1.330 0.000 1.314 86 L HN 0.226 nan 8.230 nan 0.000 0.427 87 V N 2.720 122.544 119.914 -0.149 0.000 2.686 87 V HA 0.315 4.435 4.120 -0.001 0.000 0.295 87 V C -1.502 174.702 176.094 0.184 0.000 1.055 87 V CA -1.248 61.026 62.300 -0.043 0.000 1.050 87 V CB 0.623 32.332 31.823 -0.190 0.000 0.984 87 V HN 0.469 nan 8.190 nan 0.000 0.482 88 P HA -0.147 nan 4.420 nan 0.000 0.220 88 P C 1.463 178.833 177.300 0.117 0.000 1.144 88 P CA 1.308 64.508 63.100 0.167 0.000 0.800 88 P CB -0.106 31.649 31.700 0.091 0.000 0.772 89 L N -2.982 118.293 121.223 0.088 0.000 2.376 89 L HA 0.157 4.497 4.340 -0.001 0.000 0.219 89 L C 2.001 178.896 176.870 0.042 0.000 1.133 89 L CA 1.710 56.580 54.840 0.050 0.000 0.816 89 L CB -1.952 40.132 42.059 0.041 0.000 0.933 89 L HN -0.185 nan 8.230 nan 0.000 0.449 90 A N -1.169 121.717 122.820 0.109 0.000 2.168 90 A HA 0.328 4.648 4.320 -0.001 0.000 0.215 90 A C 1.110 178.584 177.584 -0.184 0.000 1.152 90 A CA 0.779 52.861 52.037 0.075 0.000 0.716 90 A CB -0.373 18.826 19.000 0.332 0.000 0.794 90 A HN 0.558 nan 8.150 nan 0.000 0.465 91 S N -2.421 113.100 115.700 -0.299 0.000 2.675 91 S HA 0.380 4.850 4.470 -0.001 0.000 0.297 91 S C -2.904 171.516 174.600 -0.300 0.000 1.035 91 S CA -0.490 57.412 58.200 -0.497 0.000 0.852 91 S CB 0.959 63.440 63.200 -1.198 0.000 1.051 91 S HN -0.083 nan 8.310 nan 0.000 0.451 92 P HA 0.006 nan 4.420 nan 0.000 0.226 92 P C 1.372 178.632 177.300 -0.067 0.000 1.153 92 P CA 1.412 64.452 63.100 -0.099 0.000 0.777 92 P CB -0.256 31.397 31.700 -0.079 0.000 0.794 93 T N -4.887 109.594 114.554 -0.121 0.000 3.113 93 T HA 0.055 4.405 4.350 -0.001 0.000 0.256 93 T C 0.383 175.217 174.700 0.222 0.000 1.131 93 T CA -0.008 62.101 62.100 0.016 0.000 1.074 93 T CB -0.904 67.984 68.868 0.034 0.000 0.944 93 T HN -0.017 nan 8.240 nan 0.000 0.516 94 F N 1.664 121.633 119.950 0.032 0.000 2.415 94 F HA 0.507 5.034 4.527 -0.001 0.000 0.348 94 F C 0.645 176.449 175.800 0.007 0.000 1.119 94 F CA -1.364 56.647 58.000 0.017 0.000 1.069 94 F CB 1.200 40.204 39.000 0.007 0.000 1.124 94 F HN 0.091 nan 8.300 nan 0.000 0.472 95 E N 4.175 124.486 120.200 0.186 0.000 2.263 95 E HA 0.347 4.696 4.350 -0.001 0.000 0.264 95 E C -2.324 174.314 176.600 0.063 0.000 0.923 95 E CA -2.118 54.342 56.400 0.100 0.000 0.802 95 E CB 1.845 31.588 29.700 0.072 0.000 1.228 95 E HN 0.297 nan 8.360 nan 0.000 0.417 96 P HA 0.299 nan 4.420 nan 0.000 0.271 96 P C -0.142 177.169 177.300 0.018 0.000 1.218 96 P CA 0.003 63.120 63.100 0.030 0.000 0.780 96 P CB 1.008 32.725 31.700 0.029 0.000 0.901 97 G N 2.014 110.819 108.800 0.009 0.000 2.346 97 G HA2 0.169 4.128 3.960 -0.001 0.000 0.294 97 G HA3 0.169 4.128 3.960 -0.001 0.000 0.294 97 G C -3.064 171.832 174.900 -0.006 0.000 1.294 97 G CA -0.833 44.269 45.100 0.004 0.000 0.962 97 G HN 0.608 nan 8.290 nan 0.000 0.508 98 P HA 0.418 nan 4.420 nan 0.000 0.271 98 P C -2.560 174.727 177.300 -0.021 0.000 1.233 98 P CA -0.668 62.427 63.100 -0.008 0.000 0.789 98 P CB -0.664 31.035 31.700 -0.002 0.000 0.951 99 P HA -0.007 nan 4.420 nan 0.000 0.265 99 P C 0.068 177.344 177.300 -0.040 0.000 1.187 99 P CA 0.429 63.501 63.100 -0.047 0.000 0.766 99 P CB 0.215 31.890 31.700 -0.042 0.000 0.820 100 D N 1.624 121.991 120.400 -0.056 0.000 2.451 100 D HA -0.001 4.638 4.640 -0.001 0.000 0.259 100 D C 1.015 177.294 176.300 -0.036 0.000 1.201 100 D CA -0.471 53.508 54.000 -0.035 0.000 1.028 100 D CB 0.474 41.258 40.800 -0.027 0.000 1.095 100 D HN 0.540 nan 8.370 nan 0.000 0.539 101 E N 0.053 120.241 120.200 -0.019 0.000 2.153 101 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 101 E C 1.775 178.361 176.600 -0.023 0.000 0.988 101 E CA 0.725 57.116 56.400 -0.015 0.000 0.811 101 E CB -0.201 29.498 29.700 -0.002 0.000 0.746 101 E HN 0.372 nan 8.360 nan 0.000 0.466 102 R N 0.901 121.384 120.500 -0.028 0.000 2.075 102 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 102 R C 2.545 178.796 176.300 -0.081 0.000 1.126 102 R CA 1.325 57.401 56.100 -0.041 0.000 0.963 102 R CB -0.391 29.892 30.300 -0.028 0.000 0.858 102 R HN 0.264 nan 8.270 nan 0.000 0.435 103 A N 1.267 124.019 122.820 -0.114 0.000 1.898 103 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 103 A C 2.177 179.714 177.584 -0.078 0.000 1.181 103 A CA 1.043 53.000 52.037 -0.133 0.000 0.620 103 A CB -0.407 18.498 19.000 -0.159 0.000 0.819 103 A HN 0.160 nan 8.150 nan 0.000 0.442 104 I N -0.432 120.105 120.570 -0.055 0.000 2.226 104 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 104 I C 2.582 178.681 176.117 -0.030 0.000 1.100 104 I CA 1.764 63.043 61.300 -0.035 0.000 1.374 104 I CB -0.205 37.780 38.000 -0.025 0.000 1.057 104 I HN 0.560 nan 8.210 nan 0.000 0.413 105 E N 1.376 121.558 120.200 -0.029 0.000 2.106 105 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 105 E C 2.357 178.942 176.600 -0.026 0.000 0.984 105 E CA 0.965 57.352 56.400 -0.022 0.000 0.806 105 E CB 0.015 29.707 29.700 -0.013 0.000 0.750 105 E HN 0.460 nan 8.360 nan 0.000 0.458 106 L N 0.671 121.872 121.223 -0.038 0.000 2.017 106 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 106 L C 2.765 179.616 176.870 -0.031 0.000 1.073 106 L CA 1.272 56.089 54.840 -0.039 0.000 0.745 106 L CB -0.512 41.510 42.059 -0.061 0.000 0.894 106 L HN 0.202 nan 8.230 nan 0.000 0.432 107 A N 0.091 122.892 122.820 -0.032 0.000 1.902 107 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 107 A C 2.399 179.974 177.584 -0.015 0.000 1.181 107 A CA 1.559 53.585 52.037 -0.019 0.000 0.623 107 A CB -0.452 18.539 19.000 -0.015 0.000 0.818 107 A HN 0.325 nan 8.150 nan 0.000 0.443 108 R N -0.869 119.620 120.500 -0.018 0.000 2.075 108 R HA -0.034 4.306 4.340 -0.001 0.000 0.232 108 R C 1.958 178.247 176.300 -0.018 0.000 1.126 108 R CA 1.365 57.454 56.100 -0.018 0.000 0.963 108 R CB -0.436 29.852 30.300 -0.020 0.000 0.858 108 R HN 0.377 nan 8.270 nan 0.000 0.435 109 V N 1.139 121.043 119.914 -0.018 0.000 2.548 109 V HA -0.175 3.944 4.120 -0.001 0.000 0.249 109 V C 2.119 178.202 176.094 -0.018 0.000 1.055 109 V CA 1.174 63.463 62.300 -0.018 0.000 1.065 109 V CB -0.293 31.520 31.823 -0.017 0.000 0.681 109 V HN 0.229 nan 8.190 nan 0.000 0.462 110 I N 0.074 120.634 120.570 -0.016 0.000 2.233 110 I HA -0.153 4.017 4.170 -0.001 0.000 0.243 110 I C 2.426 178.535 176.117 -0.013 0.000 1.093 110 I CA 1.473 62.765 61.300 -0.014 0.000 1.380 110 I CB -1.208 36.785 38.000 -0.010 0.000 1.067 110 I HN 0.418 nan 8.210 nan 0.000 0.413 111 D N 1.290 121.683 120.400 -0.012 0.000 2.103 111 D HA -0.245 4.394 4.640 -0.001 0.000 0.190 111 D C 2.223 178.513 176.300 -0.017 0.000 0.997 111 D CA 1.502 55.495 54.000 -0.013 0.000 0.833 111 D CB 0.072 40.864 40.800 -0.013 0.000 0.961 111 D HN 0.267 nan 8.370 nan 0.000 0.447 112 R N -0.072 120.416 120.500 -0.019 0.000 2.117 112 R HA -0.133 4.207 4.340 -0.001 0.000 0.243 112 R C 2.530 178.819 176.300 -0.019 0.000 1.143 112 R CA 1.138 57.225 56.100 -0.021 0.000 0.968 112 R CB -0.624 29.663 30.300 -0.021 0.000 0.863 112 R HN 0.269 nan 8.270 nan 0.000 0.444 113 G N 0.956 109.745 108.800 -0.019 0.000 2.476 113 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 113 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 113 G C 1.402 176.292 174.900 -0.017 0.000 1.164 113 G CA 0.829 45.917 45.100 -0.020 0.000 0.768 113 G HN 0.215 nan 8.290 nan 0.000 0.560 114 I N -0.636 119.925 120.570 -0.015 0.000 2.556 114 I HA 0.115 4.284 4.170 -0.001 0.000 0.251 114 I C 2.681 178.789 176.117 -0.015 0.000 1.105 114 I CA 0.410 61.702 61.300 -0.014 0.000 1.436 114 I CB -0.102 37.891 38.000 -0.011 0.000 1.139 114 I HN 0.065 nan 8.210 nan 0.000 0.438 115 R N 1.124 121.614 120.500 -0.016 0.000 2.096 115 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 115 R C 1.731 178.019 176.300 -0.020 0.000 1.127 115 R CA 1.470 57.559 56.100 -0.018 0.000 0.968 115 R CB 0.037 30.325 30.300 -0.020 0.000 0.861 115 R HN 0.245 nan 8.270 nan 0.000 0.440 116 E N 0.120 120.309 120.200 -0.019 0.000 2.385 116 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 116 E C 1.563 178.150 176.600 -0.022 0.000 1.013 116 E CA 0.942 57.330 56.400 -0.020 0.000 0.866 116 E CB 0.581 30.271 29.700 -0.016 0.000 0.832 116 E HN 0.441 nan 8.360 nan 0.000 0.500 117 S N 0.872 116.561 115.700 -0.019 0.000 2.593 117 S HA 0.010 4.479 4.470 -0.001 0.000 0.217 117 S C 0.697 175.279 174.600 -0.029 0.000 0.966 117 S CA -0.264 57.923 58.200 -0.022 0.000 0.914 117 S CB -0.114 63.082 63.200 -0.007 0.000 0.776 117 S HN -0.020 nan 8.310 nan 0.000 0.523 118 K N 0.550 120.935 120.400 -0.026 0.000 3.078 118 K HA -0.239 4.081 4.320 -0.001 0.000 0.261 118 K C 1.025 177.614 176.600 -0.018 0.000 0.947 118 K CA 0.764 57.037 56.287 -0.023 0.000 0.702 118 K CB -2.690 29.794 32.500 -0.027 0.000 1.318 118 K HN 0.618 nan 8.250 nan 0.000 0.473 119 A N 0.254 123.065 122.820 -0.014 0.000 1.972 119 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 119 A C 1.190 178.768 177.584 -0.010 0.000 1.169 119 A CA 0.789 52.820 52.037 -0.010 0.000 0.635 119 A CB 0.148 19.144 19.000 -0.008 0.000 0.810 119 A HN 0.405 nan 8.150 nan 0.000 0.446 120 L N 1.255 122.472 121.223 -0.011 0.000 2.262 120 L HA 0.235 4.575 4.340 -0.001 0.000 0.288 120 L C -0.788 176.074 176.870 -0.013 0.000 1.035 120 L CA -0.581 54.252 54.840 -0.012 0.000 0.820 120 L CB 0.788 42.839 42.059 -0.013 0.000 1.204 120 L HN 0.219 nan 8.230 nan 0.000 0.424 121 N N 5.146 123.839 118.700 -0.013 0.000 2.402 121 N HA 0.081 4.821 4.740 -0.001 0.000 0.259 121 N C 0.941 176.443 175.510 -0.014 0.000 1.167 121 N CA -0.019 53.023 53.050 -0.014 0.000 0.949 121 N CB 0.816 39.295 38.487 -0.013 0.000 1.212 121 N HN 0.670 nan 8.380 nan 0.000 0.493 122 L N 2.262 123.477 121.223 -0.013 0.000 2.376 122 L HA -0.065 4.275 4.340 -0.001 0.000 0.219 122 L C 1.493 178.354 176.870 -0.014 0.000 1.133 122 L CA 0.833 55.665 54.840 -0.013 0.000 0.816 122 L CB -0.021 42.035 42.059 -0.004 0.000 0.933 122 L HN 0.500 nan 8.230 nan 0.000 0.449 123 E N 0.417 120.609 120.200 -0.013 0.000 2.208 123 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 123 E C 1.149 177.740 176.600 -0.015 0.000 0.988 123 E CA 0.657 57.048 56.400 -0.014 0.000 0.828 123 E CB 0.182 29.874 29.700 -0.012 0.000 0.763 123 E HN 0.365 nan 8.360 nan 0.000 0.478 124 K N -0.099 120.292 120.400 -0.014 0.000 2.596 124 K HA 0.215 4.535 4.320 -0.001 0.000 0.211 124 K C 0.516 177.107 176.600 -0.015 0.000 1.046 124 K CA 0.108 56.388 56.287 -0.013 0.000 1.202 124 K CB 0.386 32.880 32.500 -0.010 0.000 0.925 124 K HN 0.107 nan 8.250 nan 0.000 0.486 125 M N 0.553 120.141 119.600 -0.021 0.000 2.410 125 M HA 0.105 4.585 4.480 -0.001 0.000 0.376 125 M C -0.532 175.748 176.300 -0.034 0.000 1.051 125 M CA -0.127 55.158 55.300 -0.026 0.000 0.949 125 M CB 1.555 34.136 32.600 -0.030 0.000 1.577 125 M HN -0.187 nan 8.290 nan 0.000 0.560 126 V N 1.594 121.488 119.914 -0.034 0.000 2.686 126 V HA 0.146 4.266 4.120 -0.001 0.000 0.295 126 V C 1.036 177.102 176.094 -0.046 0.000 1.055 126 V CA 0.062 62.334 62.300 -0.045 0.000 1.050 126 V CB 1.330 33.126 31.823 -0.045 0.000 0.984 126 V HN 0.287 nan 8.190 nan 0.000 0.482 127 I N 3.568 124.100 120.570 -0.063 0.000 3.345 127 I HA 0.203 4.373 4.170 -0.001 0.000 0.258 127 I C 0.411 176.446 176.117 -0.137 0.000 1.134 127 I CA 1.048 62.310 61.300 -0.064 0.000 1.457 127 I CB 0.368 38.344 38.000 -0.039 0.000 1.425 127 I HN 0.326 nan 8.210 nan 0.000 0.461 128 V N 3.465 123.267 119.914 -0.187 0.000 2.409 128 V HA 0.347 4.467 4.120 -0.001 0.000 0.291 128 V C -2.448 173.546 176.094 -0.167 0.000 1.020 128 V CA -1.682 60.450 62.300 -0.280 0.000 0.848 128 V CB 1.379 32.970 31.823 -0.386 0.000 0.990 128 V HN 0.040 nan 8.190 nan 0.000 0.430 129 P HA 0.198 nan 4.420 nan 0.000 0.261 129 P C 0.992 178.244 177.300 -0.081 0.000 1.183 129 P CA 1.413 64.461 63.100 -0.087 0.000 0.761 129 P CB 0.517 32.177 31.700 -0.067 0.000 0.785 130 G N 2.748 111.508 108.800 -0.066 0.000 2.176 130 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.253 130 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.253 130 G C 0.826 175.688 174.900 -0.063 0.000 0.979 130 G CA 0.205 45.273 45.100 -0.053 0.000 0.641 130 G HN 0.511 nan 8.290 nan 0.000 0.530 131 K N -1.100 119.251 120.400 -0.082 0.000 2.770 131 K HA 0.404 4.724 4.320 -0.001 0.000 0.195 131 K C 0.566 177.114 176.600 -0.087 0.000 1.515 131 K CA 0.594 56.832 56.287 -0.082 0.000 1.199 131 K CB 1.131 33.574 32.500 -0.095 0.000 1.681 131 K HN 0.447 nan 8.250 nan 0.000 0.586 132 I N 2.961 123.471 120.570 -0.100 0.000 2.560 132 I HA 0.204 4.374 4.170 -0.001 0.000 0.283 132 I C -0.720 175.345 176.117 -0.086 0.000 1.115 132 I CA -0.996 60.251 61.300 -0.087 0.000 1.066 132 I CB 2.285 40.238 38.000 -0.079 0.000 1.221 132 I HN -0.185 nan 8.210 nan 0.000 0.450 133 V N 2.540 122.401 119.914 -0.088 0.000 3.113 133 V HA 0.674 4.794 4.120 -0.001 0.000 0.316 133 V C -0.221 175.829 176.094 -0.074 0.000 1.125 133 V CA -1.113 61.137 62.300 -0.083 0.000 1.026 133 V CB 2.000 33.764 31.823 -0.097 0.000 1.080 133 V HN 0.739 nan 8.190 nan 0.000 0.444 134 R N 1.260 121.722 120.500 -0.062 0.000 2.442 134 R HA 0.584 4.923 4.340 -0.001 0.000 0.291 134 R C -0.940 175.307 176.300 -0.088 0.000 1.069 134 R CA 0.118 56.186 56.100 -0.053 0.000 1.022 134 R CB 0.640 30.919 30.300 -0.036 0.000 0.976 134 R HN 0.753 nan 8.270 nan 0.000 0.443 135 V N 5.856 125.715 119.914 -0.092 0.000 2.384 135 V HA 0.372 4.492 4.120 -0.001 0.000 0.287 135 V C -0.682 175.294 176.094 -0.196 0.000 1.020 135 V CA -0.770 61.417 62.300 -0.188 0.000 0.850 135 V CB 1.843 33.542 31.823 -0.206 0.000 0.987 135 V HN 0.518 nan 8.190 nan 0.000 0.436 136 V N 5.820 125.564 119.914 -0.284 0.000 2.350 136 V HA 0.469 4.589 4.120 -0.001 0.000 0.285 136 V C -0.598 175.320 176.094 -0.293 0.000 1.014 136 V CA -0.475 61.722 62.300 -0.172 0.000 0.831 136 V CB 1.239 33.017 31.823 -0.075 0.000 1.000 136 V HN 0.664 nan 8.190 nan 0.000 0.433 137 F N 5.090 125.041 119.950 0.001 0.000 2.411 137 F HA 0.530 5.056 4.527 -0.000 0.000 0.355 137 F C 0.473 176.275 175.800 0.004 0.000 1.117 137 F CA -0.392 57.611 58.000 0.004 0.000 1.139 137 F CB 1.017 40.017 39.000 -0.001 0.000 1.120 137 F HN 0.292 nan 8.300 nan 0.000 0.493 138 I N 4.372 125.028 120.570 0.143 0.000 2.306 138 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 138 I C -0.654 175.525 176.117 0.104 0.000 1.036 138 I CA -0.349 61.007 61.300 0.094 0.000 1.221 138 I CB 0.446 38.475 38.000 0.048 0.000 1.385 138 I HN 0.467 nan 8.210 nan 0.000 0.472 139 D N 6.617 127.073 120.400 0.093 0.000 2.303 139 D HA 0.327 4.967 4.640 -0.001 0.000 0.236 139 D C -0.532 175.812 176.300 0.072 0.000 1.068 139 D CA -0.233 53.815 54.000 0.079 0.000 0.830 139 D CB 3.116 43.945 40.800 0.048 0.000 1.109 139 D HN 0.089 nan 8.370 nan 0.000 0.496 140 V N 3.004 122.965 119.914 0.079 0.000 2.370 140 V HA 0.121 4.241 4.120 -0.001 0.000 0.283 140 V C -0.433 175.738 176.094 0.129 0.000 1.023 140 V CA -0.556 61.791 62.300 0.078 0.000 0.857 140 V CB 1.293 33.136 31.823 0.033 0.000 0.985 140 V HN 0.475 nan 8.190 nan 0.000 0.443 141 H N 3.407 122.478 119.070 0.001 0.000 2.673 141 H HA 0.501 5.057 4.556 -0.000 0.000 0.293 141 H C -0.511 174.829 175.328 0.020 0.000 1.065 141 H CA -0.284 55.766 56.048 0.004 0.000 1.236 141 H CB 1.384 31.153 29.762 0.011 0.000 1.389 141 H HN 0.434 nan 8.280 nan 0.000 0.481 142 V N 7.342 127.204 119.914 -0.086 0.000 2.470 142 V HA -0.002 4.118 4.120 -0.001 0.000 0.276 142 V C 1.159 177.268 176.094 0.025 0.000 1.040 142 V CA 0.262 62.563 62.300 0.002 0.000 1.008 142 V CB 0.647 32.477 31.823 0.012 0.000 0.990 142 V HN 0.815 nan 8.190 nan 0.000 0.477 143 L N 2.722 123.987 121.223 0.070 0.000 2.590 143 L HA 0.451 4.791 4.340 -0.001 0.000 0.227 143 L C 0.113 177.033 176.870 0.083 0.000 1.099 143 L CA 0.410 55.290 54.840 0.068 0.000 0.872 143 L CB 0.356 42.460 42.059 0.075 0.000 1.088 143 L HN 0.576 nan 8.230 nan 0.000 0.479 144 D N -0.935 119.530 120.400 0.108 0.000 2.548 144 D HA 0.121 4.760 4.640 -0.001 0.000 0.214 144 D C -1.408 174.978 176.300 0.145 0.000 1.345 144 D CA -0.379 53.672 54.000 0.084 0.000 0.945 144 D CB 0.955 41.788 40.800 0.054 0.000 1.499 144 D HN -0.109 nan 8.370 nan 0.000 0.579 145 H N 2.484 121.541 119.070 -0.022 0.000 2.690 145 H HA 0.447 5.003 4.556 -0.001 0.000 0.289 145 H C -0.757 174.541 175.328 -0.050 0.000 1.089 145 H CA -0.335 55.707 56.048 -0.011 0.000 1.299 145 H CB 0.799 30.492 29.762 -0.115 0.000 1.405 145 H HN 0.154 nan 8.280 nan 0.000 0.463 146 D N 3.417 123.895 120.400 0.129 0.000 2.804 146 D HA 0.311 4.951 4.640 -0.001 0.000 0.308 146 D C -0.031 176.287 176.300 0.031 0.000 1.371 146 D CA 0.663 54.639 54.000 -0.039 0.000 0.823 146 D CB -0.215 40.579 40.800 -0.010 0.000 1.126 146 D HN 0.981 nan 8.370 nan 0.000 0.467 147 G N 1.445 110.360 108.800 0.192 0.000 2.697 147 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.686 147 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.686 147 G C -0.113 174.900 174.900 0.188 0.000 1.179 147 G CA -0.529 44.698 45.100 0.212 0.000 0.765 147 G HN 0.387 nan 8.290 nan 0.000 0.649 148 N N -0.883 117.901 118.700 0.141 0.000 2.671 148 N HA -0.163 4.577 4.740 -0.001 0.000 0.261 148 N C 1.329 176.876 175.510 0.063 0.000 1.053 148 N CA 1.320 54.411 53.050 0.068 0.000 0.732 148 N CB -1.056 37.441 38.487 0.015 0.000 0.887 148 N HN 0.877 nan 8.380 nan 0.000 0.546 149 L N -0.247 120.993 121.223 0.027 0.000 2.156 149 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 149 L C 2.349 179.216 176.870 -0.004 0.000 1.095 149 L CA 1.221 56.052 54.840 -0.014 0.000 0.770 149 L CB -0.277 41.708 42.059 -0.124 0.000 0.914 149 L HN 0.470 nan 8.230 nan 0.000 0.439 150 M N 0.786 120.384 119.600 -0.003 0.000 2.163 150 M HA -0.290 4.190 4.480 -0.001 0.000 0.258 150 M C 1.640 177.949 176.300 0.014 0.000 1.071 150 M CA 2.175 57.475 55.300 0.000 0.000 1.093 150 M CB -0.391 32.211 32.600 0.003 0.000 1.285 150 M HN 0.119 nan 8.290 nan 0.000 0.420 151 D N 0.017 120.438 120.400 0.035 0.000 2.117 151 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 151 D C 2.003 178.334 176.300 0.051 0.000 0.987 151 D CA 1.824 55.860 54.000 0.060 0.000 0.829 151 D CB -0.686 40.207 40.800 0.155 0.000 0.961 151 D HN 0.524 nan 8.370 nan 0.000 0.460 152 A N 0.577 123.433 122.820 0.060 0.000 1.908 152 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 152 A C 2.344 179.945 177.584 0.029 0.000 1.181 152 A CA 1.160 53.227 52.037 0.050 0.000 0.627 152 A CB -0.800 18.237 19.000 0.061 0.000 0.818 152 A HN 0.222 nan 8.150 nan 0.000 0.445 153 I N -0.589 119.992 120.570 0.019 0.000 2.252 153 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 153 I C 2.684 178.805 176.117 0.006 0.000 1.102 153 I CA 1.053 62.359 61.300 0.010 0.000 1.385 153 I CB -0.541 37.458 38.000 -0.002 0.000 1.064 153 I HN 0.394 nan 8.210 nan 0.000 0.414 154 G N 0.959 109.760 108.800 0.002 0.000 2.408 154 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 154 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 154 G C 1.701 176.596 174.900 -0.008 0.000 1.150 154 G CA 0.538 45.635 45.100 -0.005 0.000 0.776 154 G HN 0.284 nan 8.290 nan 0.000 0.542 155 I N 1.237 121.802 120.570 -0.009 0.000 2.202 155 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 155 I C 3.234 179.346 176.117 -0.008 0.000 1.091 155 I CA 1.055 62.343 61.300 -0.019 0.000 1.368 155 I CB -0.107 37.875 38.000 -0.030 0.000 1.058 155 I HN 0.228 nan 8.210 nan 0.000 0.410 156 A N 0.461 123.283 122.820 0.004 0.000 1.969 156 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 156 A C 2.483 180.073 177.584 0.011 0.000 1.169 156 A CA 1.585 53.629 52.037 0.011 0.000 0.635 156 A CB -0.724 18.289 19.000 0.021 0.000 0.810 156 A HN 0.419 nan 8.150 nan 0.000 0.445 157 A N -0.053 122.772 122.820 0.009 0.000 1.841 157 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 157 A C 2.087 179.674 177.584 0.005 0.000 1.195 157 A CA 1.678 53.721 52.037 0.010 0.000 0.611 157 A CB -0.663 18.342 19.000 0.008 0.000 0.835 157 A HN 0.550 nan 8.150 nan 0.000 0.443 158 I N -0.050 120.519 120.570 -0.001 0.000 2.208 158 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 158 I C 2.600 178.715 176.117 -0.002 0.000 1.097 158 I CA 1.531 62.828 61.300 -0.004 0.000 1.363 158 I CB -0.397 37.597 38.000 -0.010 0.000 1.051 158 I HN 0.296 nan 8.210 nan 0.000 0.413 159 A N 0.154 122.972 122.820 -0.003 0.000 1.969 159 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 159 A C 2.468 180.054 177.584 0.004 0.000 1.169 159 A CA 1.612 53.648 52.037 -0.002 0.000 0.635 159 A CB -1.169 17.829 19.000 -0.004 0.000 0.810 159 A HN 0.521 nan 8.150 nan 0.000 0.445 160 A N -0.241 122.583 122.820 0.008 0.000 1.930 160 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 160 A C 2.142 179.733 177.584 0.011 0.000 1.175 160 A CA 1.364 53.408 52.037 0.012 0.000 0.627 160 A CB -0.523 18.488 19.000 0.018 0.000 0.815 160 A HN 0.466 nan 8.150 nan 0.000 0.443 161 L N -0.748 120.480 121.223 0.009 0.000 2.017 161 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 161 L C 2.556 179.429 176.870 0.004 0.000 1.073 161 L CA 1.123 55.967 54.840 0.007 0.000 0.745 161 L CB -0.546 41.515 42.059 0.003 0.000 0.894 161 L HN 0.367 nan 8.230 nan 0.000 0.432 162 L N -0.232 120.993 121.223 0.003 0.000 2.079 162 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 162 L C 2.413 179.285 176.870 0.003 0.000 1.081 162 L CA 1.474 56.315 54.840 0.002 0.000 0.752 162 L CB -0.712 41.347 42.059 -0.000 0.000 0.896 162 L HN 0.439 nan 8.230 nan 0.000 0.433 163 N N 0.616 119.319 118.700 0.004 0.000 2.453 163 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 163 N C 0.748 176.262 175.510 0.007 0.000 1.041 163 N CA 0.449 53.503 53.050 0.005 0.000 0.900 163 N CB 0.198 38.689 38.487 0.007 0.000 0.961 163 N HN 0.253 nan 8.380 nan 0.000 0.443 164 A N 1.203 124.028 122.820 0.008 0.000 2.477 164 A HA 0.252 4.572 4.320 -0.001 0.000 0.246 164 A C -0.105 177.484 177.584 0.008 0.000 1.078 164 A CA 0.148 52.191 52.037 0.010 0.000 0.770 164 A CB 0.286 19.293 19.000 0.012 0.000 1.011 164 A HN 0.332 nan 8.150 nan 0.000 0.494 165 R N 1.768 122.274 120.500 0.009 0.000 2.468 165 R HA 0.430 4.769 4.340 -0.001 0.000 0.302 165 R C -0.835 175.471 176.300 0.009 0.000 1.041 165 R CA -0.482 55.623 56.100 0.008 0.000 0.899 165 R CB 1.743 32.046 30.300 0.006 0.000 1.167 165 R HN 0.712 nan 8.270 nan 0.000 0.483 166 V N 0.528 120.448 119.914 0.010 0.000 2.713 166 V HA 0.645 4.765 4.120 -0.001 0.000 0.307 166 V C -2.507 173.593 176.094 0.010 0.000 1.052 166 V CA -3.001 59.306 62.300 0.011 0.000 0.967 166 V CB 1.547 33.377 31.823 0.012 0.000 1.019 166 V HN 0.467 nan 8.190 nan 0.000 0.459 167 P HA 0.221 nan 4.420 nan 0.000 0.271 167 P C -0.542 176.764 177.300 0.010 0.000 1.226 167 P CA -0.138 62.968 63.100 0.010 0.000 0.765 167 P CB 0.187 31.893 31.700 0.011 0.000 0.835 168 K N 1.993 122.398 120.400 0.009 0.000 2.491 168 K HA 0.148 4.467 4.320 -0.001 0.000 0.279 168 K C -0.202 176.407 176.600 0.014 0.000 1.026 168 K CA 0.270 56.564 56.287 0.011 0.000 1.070 168 K CB 0.121 32.627 32.500 0.009 0.000 0.887 168 K HN 0.238 nan 8.250 nan 0.000 0.481 169 V N 4.557 124.482 119.914 0.018 0.000 2.680 169 V HA 0.448 4.567 4.120 -0.001 0.000 0.309 169 V C -0.526 175.591 176.094 0.038 0.000 1.052 169 V CA -0.823 61.493 62.300 0.027 0.000 0.908 169 V CB 1.822 33.660 31.823 0.025 0.000 1.001 169 V HN 0.813 nan 8.190 nan 0.000 0.431 170 R N 3.408 123.937 120.500 0.050 0.000 2.574 170 R HA 0.492 4.831 4.340 -0.001 0.000 0.288 170 R C -1.302 175.066 176.300 0.113 0.000 1.004 170 R CA -0.795 55.346 56.100 0.067 0.000 0.895 170 R CB 1.472 31.793 30.300 0.035 0.000 1.191 170 R HN 0.672 nan 8.270 nan 0.000 0.444 171 Y N 3.062 123.359 120.300 -0.006 0.000 2.587 171 Y HA 0.024 4.574 4.550 -0.000 0.000 0.344 171 Y C 0.111 176.007 175.900 -0.005 0.000 1.061 171 Y CA -0.237 57.859 58.100 -0.006 0.000 1.370 171 Y CB 0.627 39.083 38.460 -0.007 0.000 1.163 171 Y HN 0.637 nan 8.280 nan 0.000 0.527 172 N N 5.528 123.956 118.700 -0.453 0.000 2.402 172 N HA -0.031 4.709 4.740 -0.001 0.000 0.259 172 N C 0.092 175.226 175.510 -0.627 0.000 1.167 172 N CA 0.275 53.080 53.050 -0.409 0.000 0.949 172 N CB 0.613 38.951 38.487 -0.248 0.000 1.212 172 N HN 0.782 nan 8.380 nan 0.000 0.493 173 E N 1.950 121.909 120.200 -0.403 0.000 2.482 173 E HA -0.048 4.301 4.350 -0.001 0.000 0.196 173 E C 0.574 177.061 176.600 -0.190 0.000 1.047 173 E CA 0.603 56.810 56.400 -0.322 0.000 0.869 173 E CB 0.381 30.026 29.700 -0.092 0.000 0.836 173 E HN 0.696 nan 8.360 nan 0.000 0.520 174 E N -0.237 119.860 120.200 -0.171 0.000 2.318 174 E HA -0.000 4.349 4.350 -0.001 0.000 0.193 174 E C 1.214 177.750 176.600 -0.107 0.000 0.998 174 E CA 0.902 57.239 56.400 -0.106 0.000 0.859 174 E CB 0.411 30.065 29.700 -0.078 0.000 0.812 174 E HN 0.090 nan 8.360 nan 0.000 0.492 175 T N -1.191 113.269 114.554 -0.156 0.000 2.969 175 T HA 0.189 4.539 4.350 -0.001 0.000 0.250 175 T C 1.423 176.057 174.700 -0.109 0.000 1.021 175 T CA 0.447 62.480 62.100 -0.112 0.000 1.003 175 T CB 0.933 69.744 68.868 -0.094 0.000 1.040 175 T HN 0.345 nan 8.240 nan 0.000 0.492 176 G N 1.934 110.599 108.800 -0.225 0.000 2.212 176 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.266 176 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.266 176 G C 0.045 174.947 174.900 0.003 0.000 0.978 176 G CA 0.360 45.397 45.100 -0.105 0.000 0.632 176 G HN 0.518 nan 8.290 nan 0.000 0.537 177 E N -0.146 119.999 120.200 -0.090 0.000 2.398 177 E HA 0.473 4.823 4.350 -0.001 0.000 0.263 177 E C 0.291 176.916 176.600 0.041 0.000 1.046 177 E CA -0.036 56.358 56.400 -0.009 0.000 0.908 177 E CB 1.017 30.692 29.700 -0.042 0.000 0.963 177 E HN 0.244 nan 8.360 nan 0.000 0.431 178 V N 4.498 124.477 119.914 0.108 0.000 2.347 178 V HA 0.208 4.327 4.120 -0.001 0.000 0.280 178 V C -0.581 175.547 176.094 0.057 0.000 1.021 178 V CA -0.484 61.893 62.300 0.128 0.000 0.847 178 V CB 1.310 33.215 31.823 0.136 0.000 0.990 178 V HN 0.641 nan 8.190 nan 0.000 0.444 179 E N 2.767 122.991 120.200 0.041 0.000 2.109 179 E HA 0.373 4.723 4.350 -0.001 0.000 0.278 179 E C -0.494 176.119 176.600 0.022 0.000 0.954 179 E CA -0.447 55.965 56.400 0.019 0.000 0.779 179 E CB 1.503 31.205 29.700 0.002 0.000 1.093 179 E HN 0.512 nan 8.360 nan 0.000 0.401 180 T N 4.200 118.764 114.554 0.018 0.000 2.749 180 T HA 0.267 4.617 4.350 -0.001 0.000 0.295 180 T C 0.040 174.746 174.700 0.010 0.000 0.936 180 T CA -0.389 61.720 62.100 0.015 0.000 1.060 180 T CB 0.107 68.983 68.868 0.014 0.000 0.904 180 T HN 0.231 nan 8.240 nan 0.000 0.500 181 L N 2.927 124.156 121.223 0.010 0.000 2.375 181 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 181 L C 1.336 178.209 176.870 0.006 0.000 1.058 181 L CA -1.005 53.839 54.840 0.006 0.000 0.803 181 L CB 0.666 42.728 42.059 0.006 0.000 1.212 181 L HN 0.445 nan 8.230 nan 0.000 0.451 182 D N 0.088 120.490 120.400 0.004 0.000 2.123 182 D HA -0.139 4.501 4.640 -0.001 0.000 0.196 182 D C 0.783 177.085 176.300 0.004 0.000 0.992 182 D CA 1.064 55.065 54.000 0.003 0.000 0.833 182 D CB 0.176 40.977 40.800 0.002 0.000 0.954 182 D HN 0.538 nan 8.370 nan 0.000 0.455 183 E N 0.566 120.768 120.200 0.004 0.000 2.413 183 E HA 0.074 4.423 4.350 -0.001 0.000 0.263 183 E C -0.060 176.543 176.600 0.005 0.000 1.015 183 E CA 0.178 56.581 56.400 0.004 0.000 0.916 183 E CB 0.565 30.267 29.700 0.004 0.000 0.947 183 E HN 0.169 nan 8.360 nan 0.000 0.440 184 T N 1.030 115.587 114.554 0.005 0.000 2.905 184 T HA 0.618 4.967 4.350 -0.001 0.000 0.283 184 T C -0.550 174.153 174.700 0.005 0.000 1.031 184 T CA -0.945 61.158 62.100 0.006 0.000 1.002 184 T CB 1.613 70.485 68.868 0.006 0.000 1.200 184 T HN 0.602 nan 8.240 nan 0.000 0.560 185 E N -0.976 119.228 120.200 0.005 0.000 2.390 185 E HA 0.539 4.889 4.350 -0.001 0.000 0.280 185 E C -3.328 173.275 176.600 0.004 0.000 0.992 185 E CA -2.384 54.019 56.400 0.005 0.000 0.790 185 E CB 1.129 30.831 29.700 0.005 0.000 1.248 185 E HN 0.323 nan 8.360 nan 0.000 0.447 186 P HA 0.017 nan 4.420 nan 0.000 0.270 186 P C -0.583 176.718 177.300 0.002 0.000 1.227 186 P CA -0.546 62.556 63.100 0.003 0.000 0.788 186 P CB 0.344 32.045 31.700 0.002 0.000 0.926 187 L N 3.145 124.369 121.223 0.002 0.000 2.436 187 L HA 0.239 4.579 4.340 -0.001 0.000 0.265 187 L C -1.628 175.241 176.870 -0.003 0.000 1.168 187 L CA -1.869 52.970 54.840 -0.001 0.000 0.815 187 L CB -0.635 41.423 42.059 -0.001 0.000 1.109 187 L HN 0.344 nan 8.230 nan 0.000 0.462 188 P HA 0.013 nan 4.420 nan 0.000 0.244 188 P C -0.756 176.541 177.300 -0.006 0.000 1.723 188 P CA 0.030 63.127 63.100 -0.005 0.000 1.110 188 P CB -0.289 31.407 31.700 -0.008 0.000 1.972 189 V N 2.669 122.581 119.914 -0.004 0.000 2.364 189 V HA 0.165 4.284 4.120 -0.001 0.000 0.272 189 V C 1.242 177.334 176.094 -0.002 0.000 1.036 189 V CA 0.093 62.391 62.300 -0.004 0.000 0.880 189 V CB 1.231 33.053 31.823 -0.002 0.000 0.991 189 V HN 0.310 nan 8.190 nan 0.000 0.460 190 E N 2.929 123.127 120.200 -0.003 0.000 2.539 190 E HA 0.260 4.609 4.350 -0.001 0.000 0.215 190 E C -0.031 176.570 176.600 0.002 0.000 0.965 190 E CA -0.039 56.360 56.400 -0.002 0.000 1.019 190 E CB 1.145 30.841 29.700 -0.006 0.000 1.059 190 E HN 0.598 nan 8.360 nan 0.000 0.496 191 K N 0.508 120.910 120.400 0.002 0.000 2.469 191 K HA 0.548 4.868 4.320 -0.001 0.000 0.268 191 K C -1.100 175.503 176.600 0.006 0.000 1.027 191 K CA -0.724 55.568 56.287 0.009 0.000 0.893 191 K CB 2.185 34.690 32.500 0.009 0.000 1.460 191 K HN -0.159 nan 8.250 nan 0.000 0.449 192 I N 2.956 123.532 120.570 0.010 0.000 2.750 192 I HA 0.216 4.386 4.170 -0.001 0.000 0.279 192 I C -2.344 173.771 176.117 -0.003 0.000 1.206 192 I CA -1.747 59.554 61.300 0.001 0.000 1.101 192 I CB 1.316 39.315 38.000 -0.001 0.000 1.431 192 I HN 0.196 nan 8.210 nan 0.000 0.551 193 P HA 0.149 nan 4.420 nan 0.000 0.271 193 P C -0.551 176.729 177.300 -0.032 0.000 1.216 193 P CA -0.006 63.082 63.100 -0.021 0.000 0.771 193 P CB 1.930 33.618 31.700 -0.019 0.000 0.864 194 V N 5.711 125.594 119.914 -0.051 0.000 2.525 194 V HA 0.317 4.437 4.120 -0.001 0.000 0.299 194 V C -2.376 173.681 176.094 -0.062 0.000 1.034 194 V CA -2.129 60.137 62.300 -0.057 0.000 0.863 194 V CB 2.093 33.873 31.823 -0.072 0.000 0.999 194 V HN 0.461 nan 8.190 nan 0.000 0.423 195 P HA 0.327 nan 4.420 nan 0.000 0.281 195 P C -0.848 176.448 177.300 -0.008 0.000 1.252 195 P CA -0.180 62.903 63.100 -0.029 0.000 0.778 195 P CB 1.104 32.796 31.700 -0.013 0.000 0.895 196 V N 4.207 124.114 119.914 -0.012 0.000 2.417 196 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 196 V C 0.219 176.253 176.094 -0.101 0.000 1.024 196 V CA -0.067 62.230 62.300 -0.005 0.000 0.861 196 V CB 1.831 33.654 31.823 -0.001 0.000 0.985 196 V HN 0.482 nan 8.190 nan 0.000 0.436 197 T N 5.463 119.885 114.554 -0.220 0.000 2.841 197 T HA 0.703 5.053 4.350 -0.001 0.000 0.283 197 T C -0.930 173.528 174.700 -0.402 0.000 1.000 197 T CA -0.148 61.844 62.100 -0.179 0.000 0.977 197 T CB 0.880 69.712 68.868 -0.061 0.000 0.979 197 T HN 0.288 nan 8.240 nan 0.000 0.446 198 F N 1.504 121.467 119.950 0.022 0.000 2.495 198 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 198 F C 0.447 176.317 175.800 0.116 0.000 1.103 198 F CA -1.208 56.832 58.000 0.067 0.000 0.949 198 F CB 1.349 40.428 39.000 0.132 0.000 1.142 198 F HN 0.589 nan 8.300 nan 0.000 0.457 199 A N 3.117 126.082 122.820 0.241 0.000 2.274 199 A HA 0.495 4.815 4.320 -0.001 0.000 0.309 199 A C -0.331 177.354 177.584 0.168 0.000 1.226 199 A CA -0.784 51.361 52.037 0.180 0.000 0.853 199 A CB 0.531 19.573 19.000 0.071 0.000 1.146 199 A HN 0.770 nan 8.150 nan 0.000 0.518 200 K N 3.031 123.513 120.400 0.137 0.000 2.276 200 K HA 0.534 4.854 4.320 -0.001 0.000 0.285 200 K C -1.167 175.364 176.600 -0.115 0.000 1.062 200 K CA -0.038 56.206 56.287 -0.071 0.000 0.918 200 K CB 0.256 32.486 32.500 -0.450 0.000 1.055 200 K HN 0.662 nan 8.250 nan 0.000 0.477 201 I N 5.102 125.591 120.570 -0.135 0.000 2.448 201 I HA 0.263 4.432 4.170 -0.001 0.000 0.281 201 I C 0.753 176.782 176.117 -0.147 0.000 1.027 201 I CA -0.573 60.651 61.300 -0.127 0.000 1.111 201 I CB 1.297 39.228 38.000 -0.115 0.000 1.236 201 I HN 1.048 nan 8.210 nan 0.000 0.452 202 G N 6.164 114.885 108.800 -0.132 0.000 2.565 202 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.295 202 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.295 202 G C 0.489 175.300 174.900 -0.149 0.000 1.165 202 G CA 0.314 45.341 45.100 -0.122 0.000 0.977 202 G HN 0.596 nan 8.290 nan 0.000 0.546 203 N N 0.961 119.577 118.700 -0.140 0.000 2.238 203 N HA 0.363 5.103 4.740 -0.001 0.000 0.222 203 N C -0.044 175.363 175.510 -0.172 0.000 1.133 203 N CA 0.260 53.224 53.050 -0.143 0.000 0.854 203 N CB 0.475 38.899 38.487 -0.105 0.000 1.041 203 N HN 0.480 nan 8.380 nan 0.000 0.510 204 I N 1.152 121.593 120.570 -0.214 0.000 2.474 204 I HA 0.301 4.471 4.170 -0.001 0.000 0.294 204 I C -0.343 175.617 176.117 -0.262 0.000 1.005 204 I CA -0.591 60.524 61.300 -0.308 0.000 1.113 204 I CB 2.098 39.816 38.000 -0.470 0.000 1.289 204 I HN -0.299 nan 8.210 nan 0.000 0.436 205 L N 6.385 127.480 121.223 -0.213 0.000 2.322 205 L HA 0.682 5.022 4.340 -0.001 0.000 0.279 205 L C -0.677 176.224 176.870 0.051 0.000 1.036 205 L CA -0.907 53.938 54.840 0.007 0.000 0.807 205 L CB 1.725 43.873 42.059 0.148 0.000 1.226 205 L HN 0.258 nan 8.230 nan 0.000 0.433 206 V N 3.123 123.130 119.914 0.156 0.000 2.686 206 V HA 0.339 4.459 4.120 -0.001 0.000 0.306 206 V C -0.223 175.945 176.094 0.124 0.000 1.065 206 V CA -0.565 61.802 62.300 0.112 0.000 0.894 206 V CB 3.181 34.965 31.823 -0.065 0.000 1.004 206 V HN 0.495 nan 8.190 nan 0.000 0.424 207 V N 4.337 124.258 119.914 0.012 0.000 2.785 207 V HA 0.396 4.515 4.120 -0.001 0.000 0.300 207 V C 0.409 176.200 176.094 -0.506 0.000 1.062 207 V CA 0.339 62.378 62.300 -0.436 0.000 1.029 207 V CB 1.427 32.967 31.823 -0.473 0.000 1.024 207 V HN 1.153 nan 8.190 nan 0.000 0.477 208 D N 3.863 123.841 120.400 -0.704 0.000 3.038 208 D HA -0.118 4.522 4.640 -0.001 0.000 0.229 208 D C -2.364 173.771 176.300 -0.275 0.000 1.182 208 D CA 0.274 53.910 54.000 -0.607 0.000 0.852 208 D CB -0.175 39.969 40.800 -1.093 0.000 0.932 208 D HN 0.447 nan 8.370 nan 0.000 0.406 209 P HA 0.069 nan 4.420 nan 0.000 0.267 209 P C 0.176 177.456 177.300 -0.033 0.000 1.205 209 P CA -0.250 62.813 63.100 -0.062 0.000 0.765 209 P CB 1.012 32.702 31.700 -0.017 0.000 0.828 210 S N 3.540 119.227 115.700 -0.022 0.000 2.641 210 S HA 0.147 4.617 4.470 -0.001 0.000 0.261 210 S C 1.520 176.113 174.600 -0.011 0.000 1.257 210 S CA -0.793 57.401 58.200 -0.009 0.000 0.983 210 S CB 0.149 63.343 63.200 -0.011 0.000 0.990 210 S HN 0.437 nan 8.310 nan 0.000 0.572 211 L N 0.269 121.466 121.223 -0.044 0.000 2.042 211 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 211 L C 1.909 178.741 176.870 -0.063 0.000 1.076 211 L CA 1.990 56.769 54.840 -0.103 0.000 0.749 211 L CB -0.743 41.188 42.059 -0.213 0.000 0.893 211 L HN 0.729 nan 8.230 nan 0.000 0.432 212 D N -0.300 120.074 120.400 -0.045 0.000 2.182 212 D HA -0.217 4.422 4.640 -0.001 0.000 0.201 212 D C 1.972 178.266 176.300 -0.010 0.000 0.986 212 D CA 1.292 55.279 54.000 -0.022 0.000 0.847 212 D CB 0.082 40.879 40.800 -0.005 0.000 0.942 212 D HN 0.520 nan 8.370 nan 0.000 0.467 213 E N 0.396 120.590 120.200 -0.009 0.000 2.122 213 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 213 E C 1.956 178.556 176.600 -0.000 0.000 0.977 213 E CA 0.274 56.670 56.400 -0.007 0.000 0.820 213 E CB 0.154 29.848 29.700 -0.010 0.000 0.770 213 E HN 0.319 nan 8.360 nan 0.000 0.462 214 E N 0.832 121.038 120.200 0.009 0.000 2.085 214 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 214 E C 2.047 178.658 176.600 0.019 0.000 0.994 214 E CA 0.810 57.228 56.400 0.029 0.000 0.801 214 E CB -0.102 29.636 29.700 0.063 0.000 0.743 214 E HN 0.228 nan 8.360 nan 0.000 0.453 215 L N 0.619 121.842 121.223 0.000 0.000 2.261 215 L HA -0.139 4.201 4.340 -0.001 0.000 0.216 215 L C 2.339 179.209 176.870 -0.001 0.000 1.114 215 L CA 0.767 55.606 54.840 -0.002 0.000 0.777 215 L CB -0.320 41.730 42.059 -0.015 0.000 0.910 215 L HN 0.179 nan 8.230 nan 0.000 0.440 216 V N -3.893 116.019 119.914 -0.004 0.000 3.605 216 V HA 0.171 4.290 4.120 -0.001 0.000 0.284 216 V C 1.023 177.106 176.094 -0.018 0.000 1.386 216 V CA -0.442 61.852 62.300 -0.011 0.000 1.053 216 V CB -0.251 31.565 31.823 -0.012 0.000 0.857 216 V HN 0.294 nan 8.190 nan 0.000 0.436 217 M N -0.315 119.279 119.600 -0.010 0.000 2.250 217 M HA 0.335 4.814 4.480 -0.001 0.000 0.325 217 M C 0.604 176.889 176.300 -0.026 0.000 1.084 217 M CA 0.532 55.823 55.300 -0.016 0.000 1.161 217 M CB 0.279 32.887 32.600 0.015 0.000 1.481 217 M HN -0.013 nan 8.290 nan 0.000 0.449 218 D N 1.284 121.647 120.400 -0.061 0.000 2.162 218 D HA 0.254 4.893 4.640 -0.001 0.000 0.205 218 D C 0.881 177.145 176.300 -0.060 0.000 0.964 218 D CA 1.455 55.404 54.000 -0.085 0.000 0.847 218 D CB 0.240 40.943 40.800 -0.161 0.000 0.988 218 D HN 0.860 nan 8.370 nan 0.000 0.480 219 G N -0.988 107.785 108.800 -0.044 0.000 2.548 219 G HA2 0.509 4.468 3.960 -0.001 0.000 0.301 219 G HA3 0.509 4.468 3.960 -0.001 0.000 0.301 219 G C -1.613 173.443 174.900 0.260 0.000 1.349 219 G CA -0.638 44.515 45.100 0.089 0.000 0.792 219 G HN -0.008 nan 8.290 nan 0.000 0.481 220 K N -0.688 119.973 120.400 0.435 0.000 2.527 220 K HA 0.736 5.056 4.320 -0.001 0.000 0.260 220 K C -1.810 174.927 176.600 0.228 0.000 0.937 220 K CA -0.771 55.730 56.287 0.356 0.000 0.826 220 K CB 2.651 35.258 32.500 0.178 0.000 1.359 220 K HN 0.551 nan 8.250 nan 0.000 0.434 221 I N 1.663 122.268 120.570 0.058 0.000 2.722 221 I HA 0.422 4.591 4.170 -0.001 0.000 0.295 221 I C -1.475 174.654 176.117 0.019 0.000 1.161 221 I CA -0.332 60.860 61.300 -0.179 0.000 1.032 221 I CB 2.544 40.098 38.000 -0.742 0.000 1.244 221 I HN 0.579 nan 8.210 nan 0.000 0.421 222 T N 7.445 121.996 114.554 -0.006 0.000 2.841 222 T HA 0.608 4.957 4.350 -0.001 0.000 0.283 222 T C -0.660 174.044 174.700 0.007 0.000 1.000 222 T CA -0.398 61.718 62.100 0.028 0.000 0.977 222 T CB 1.358 70.227 68.868 0.002 0.000 0.979 222 T HN 0.242 nan 8.240 nan 0.000 0.446 223 I N 3.293 123.878 120.570 0.027 0.000 2.439 223 I HA 0.325 4.494 4.170 -0.001 0.000 0.285 223 I C -0.021 176.047 176.117 -0.082 0.000 1.021 223 I CA -0.634 60.648 61.300 -0.031 0.000 1.091 223 I CB 1.553 39.537 38.000 -0.027 0.000 1.242 223 I HN 0.520 nan 8.210 nan 0.000 0.439 224 T N 4.852 119.347 114.554 -0.099 0.000 2.771 224 T HA 0.626 4.976 4.350 -0.001 0.000 0.281 224 T C 0.356 174.956 174.700 -0.167 0.000 0.982 224 T CA -0.451 61.584 62.100 -0.109 0.000 0.978 224 T CB 1.579 70.409 68.868 -0.063 0.000 0.930 224 T HN 0.771 nan 8.240 nan 0.000 0.447 225 T N -0.007 114.412 114.554 -0.225 0.000 2.906 225 T HA 0.762 5.111 4.350 -0.001 0.000 0.295 225 T C -1.097 173.543 174.700 -0.100 0.000 1.075 225 T CA -1.087 60.840 62.100 -0.288 0.000 1.005 225 T CB 1.962 70.298 68.868 -0.887 0.000 1.136 225 T HN 0.533 nan 8.240 nan 0.000 0.498 226 D N -0.020 120.399 120.400 0.032 0.000 2.592 226 D HA 0.384 5.024 4.640 -0.001 0.000 0.259 226 D C 0.758 177.149 176.300 0.152 0.000 1.144 226 D CA -0.866 53.180 54.000 0.077 0.000 1.080 226 D CB 0.368 41.214 40.800 0.075 0.000 1.225 226 D HN 0.486 nan 8.370 nan 0.000 0.619 227 E N -1.161 119.108 120.200 0.116 0.000 2.331 227 E HA -0.099 4.251 4.350 -0.001 0.000 0.199 227 E C 1.474 178.156 176.600 0.138 0.000 1.008 227 E CA 1.820 58.288 56.400 0.114 0.000 0.843 227 E CB -0.585 29.157 29.700 0.071 0.000 0.761 227 E HN 0.667 nan 8.360 nan 0.000 0.507 228 T N -3.698 110.973 114.554 0.195 0.000 3.107 228 T HA 0.311 4.661 4.350 -0.001 0.000 0.249 228 T C 1.495 176.306 174.700 0.186 0.000 1.096 228 T CA 0.130 62.371 62.100 0.234 0.000 1.012 228 T CB 0.359 69.438 68.868 0.352 0.000 0.977 228 T HN 0.260 nan 8.240 nan 0.000 0.527 229 G N 1.386 110.317 108.800 0.218 0.000 2.142 229 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.225 229 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.225 229 G C -0.249 174.693 174.900 0.069 0.000 1.015 229 G CA -0.223 44.903 45.100 0.042 0.000 0.716 229 G HN 0.716 nan 8.290 nan 0.000 0.508 230 H N -0.857 118.435 119.070 0.370 0.000 2.529 230 H HA 0.564 5.120 4.556 -0.001 0.000 0.348 230 H C 0.281 175.714 175.328 0.175 0.000 1.152 230 H CA -0.523 55.674 56.048 0.248 0.000 1.202 230 H CB 1.773 31.602 29.762 0.112 0.000 1.562 230 H HN 0.184 nan 8.280 nan 0.000 0.515 231 I N 1.530 122.226 120.570 0.210 0.000 2.331 231 I HA 0.036 4.205 4.170 -0.001 0.000 0.292 231 I C 0.970 177.121 176.117 0.057 0.000 0.998 231 I CA -0.104 61.220 61.300 0.040 0.000 1.267 231 I CB 1.463 39.473 38.000 0.017 0.000 1.386 231 I HN 0.544 nan 8.210 nan 0.000 0.476 232 S N 3.555 119.261 115.700 0.009 0.000 2.603 232 S HA 0.690 5.159 4.470 -0.001 0.000 0.232 232 S C 0.215 174.808 174.600 -0.012 0.000 1.016 232 S CA -0.234 57.970 58.200 0.006 0.000 0.976 232 S CB 0.568 63.769 63.200 0.002 0.000 0.921 232 S HN 0.759 nan 8.310 nan 0.000 0.516 233 A N 0.464 123.268 122.820 -0.025 0.000 2.582 233 A HA 0.680 4.999 4.320 -0.001 0.000 0.297 233 A C -1.401 176.162 177.584 -0.036 0.000 1.059 233 A CA -0.619 51.402 52.037 -0.027 0.000 0.705 233 A CB 1.248 20.231 19.000 -0.028 0.000 1.279 233 A HN 0.485 nan 8.150 nan 0.000 0.404 234 V N 0.966 120.861 119.914 -0.032 0.000 2.841 234 V HA 0.812 4.931 4.120 -0.001 0.000 0.310 234 V C -0.645 175.426 176.094 -0.037 0.000 1.090 234 V CA -0.461 61.814 62.300 -0.041 0.000 0.930 234 V CB 1.990 33.786 31.823 -0.046 0.000 1.014 234 V HN 1.036 nan 8.190 nan 0.000 0.425 235 Q N 2.992 122.766 119.800 -0.044 0.000 2.334 235 Q HA 0.355 4.695 4.340 -0.001 0.000 0.249 235 Q C -1.041 174.927 176.000 -0.053 0.000 0.909 235 Q CA -0.423 55.359 55.803 -0.035 0.000 0.823 235 Q CB 1.583 30.309 28.738 -0.019 0.000 1.353 235 Q HN 0.627 nan 8.270 nan 0.000 0.433 236 K N 2.264 122.627 120.400 -0.062 0.000 2.297 236 K HA 0.494 4.814 4.320 -0.001 0.000 0.286 236 K C -1.015 175.599 176.600 0.023 0.000 1.053 236 K CA 0.170 56.422 56.287 -0.058 0.000 0.940 236 K CB 0.603 33.079 32.500 -0.040 0.000 1.019 236 K HN 0.802 nan 8.250 nan 0.000 0.475 237 S N 2.892 118.630 115.700 0.063 0.000 2.634 237 S HA 0.648 5.118 4.470 -0.001 0.000 0.296 237 S C -0.908 173.752 174.600 0.100 0.000 1.104 237 S CA -0.740 57.500 58.200 0.066 0.000 0.920 237 S CB 1.708 64.936 63.200 0.047 0.000 1.111 237 S HN 0.683 nan 8.310 nan 0.000 0.493 238 E N -0.480 119.766 120.200 0.076 0.000 6.574 238 E HA -0.151 4.199 4.350 -0.001 0.000 0.171 238 E C 0.535 177.181 176.600 0.077 0.000 1.464 238 E CA 1.110 57.554 56.400 0.073 0.000 2.498 238 E CB -1.730 28.017 29.700 0.079 0.000 1.837 238 E HN 1.058 nan 8.360 nan 0.000 0.466 239 G N -0.605 108.230 108.800 0.058 0.000 2.546 239 G HA2 0.565 4.524 3.960 -0.001 0.000 0.239 239 G HA3 0.565 4.524 3.960 -0.001 0.000 0.239 239 G C 0.681 175.606 174.900 0.041 0.000 1.476 239 G CA 1.039 46.165 45.100 0.044 0.000 1.064 239 G HN 1.366 nan 8.290 nan 0.000 0.561 240 G N -1.985 106.811 108.800 -0.006 0.000 2.750 240 G HA2 0.437 4.396 3.960 -0.001 0.000 0.228 240 G HA3 0.437 4.396 3.960 -0.001 0.000 0.228 240 G C -0.136 174.736 174.900 -0.046 0.000 1.367 240 G CA 0.259 45.317 45.100 -0.070 0.000 0.871 240 G HN 2.212 nan 8.290 nan 0.000 0.560 241 A N -1.154 121.573 122.820 -0.154 0.000 2.574 241 A HA 0.838 5.158 4.320 -0.001 0.000 0.297 241 A C -0.978 176.476 177.584 -0.217 0.000 1.062 241 A CA -0.429 51.577 52.037 -0.052 0.000 0.686 241 A CB 1.181 20.159 19.000 -0.037 0.000 1.285 241 A HN 1.425 nan 8.150 nan 0.000 0.403 242 F N 0.926 120.870 119.950 -0.010 0.000 2.507 242 F HA 0.636 5.163 4.527 -0.001 0.000 0.327 242 F C 0.544 176.334 175.800 -0.017 0.000 1.068 242 F CA -0.737 57.253 58.000 -0.017 0.000 0.965 242 F CB 1.898 40.891 39.000 -0.012 0.000 1.192 242 F HN 0.401 nan 8.300 nan 0.000 0.476 243 K N 1.403 121.886 120.400 0.138 0.000 2.118 243 K HA 0.271 4.590 4.320 -0.001 0.000 0.264 243 K C 0.853 177.510 176.600 0.094 0.000 1.000 243 K CA -0.314 56.018 56.287 0.076 0.000 0.929 243 K CB 0.729 33.246 32.500 0.029 0.000 1.021 243 K HN 0.640 nan 8.250 nan 0.000 0.463 244 L N 2.044 123.302 121.223 0.059 0.000 1.997 244 L HA -0.276 4.063 4.340 -0.001 0.000 0.216 244 L C 1.835 178.733 176.870 0.046 0.000 1.074 244 L CA 1.774 56.641 54.840 0.046 0.000 0.763 244 L CB -0.121 41.957 42.059 0.031 0.000 0.890 244 L HN 0.747 nan 8.230 nan 0.000 0.434 245 E N -0.174 120.051 120.200 0.041 0.000 2.153 245 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 245 E C 1.714 178.352 176.600 0.063 0.000 0.988 245 E CA 1.379 57.805 56.400 0.044 0.000 0.811 245 E CB -0.562 29.155 29.700 0.028 0.000 0.746 245 E HN 0.643 nan 8.360 nan 0.000 0.466 246 E N 0.789 121.031 120.200 0.069 0.000 2.077 246 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 246 E C 2.270 178.927 176.600 0.095 0.000 0.989 246 E CA 1.322 57.783 56.400 0.102 0.000 0.800 246 E CB 0.013 29.832 29.700 0.198 0.000 0.746 246 E HN 0.074 nan 8.360 nan 0.000 0.452 247 V N 1.163 121.110 119.914 0.054 0.000 2.307 247 V HA -0.298 3.821 4.120 -0.001 0.000 0.245 247 V C 2.256 178.333 176.094 -0.029 0.000 1.045 247 V CA 1.740 64.016 62.300 -0.039 0.000 1.024 247 V CB -0.393 31.410 31.823 -0.034 0.000 0.651 247 V HN 0.311 nan 8.190 nan 0.000 0.449 248 M N -0.974 118.637 119.600 0.018 0.000 2.082 248 M HA -0.275 4.204 4.480 -0.001 0.000 0.258 248 M C 2.270 178.585 176.300 0.024 0.000 1.071 248 M CA 2.728 58.045 55.300 0.028 0.000 1.103 248 M CB -0.870 31.756 32.600 0.044 0.000 1.307 248 M HN 0.481 nan 8.290 nan 0.000 0.409 249 Y N 1.119 121.378 120.300 -0.069 0.000 2.114 249 Y HA -0.314 4.236 4.550 -0.001 0.000 0.282 249 Y C 2.402 178.189 175.900 -0.189 0.000 1.165 249 Y CA 2.009 60.053 58.100 -0.093 0.000 1.148 249 Y CB -0.526 37.873 38.460 -0.103 0.000 0.972 249 Y HN 0.186 nan 8.280 nan 0.000 0.504 250 A N -0.467 122.161 122.820 -0.320 0.000 1.933 250 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 250 A C 2.329 179.725 177.584 -0.313 0.000 1.175 250 A CA 1.953 53.545 52.037 -0.742 0.000 0.628 250 A CB -1.300 17.288 19.000 -0.687 0.000 0.814 250 A HN 0.400 nan 8.150 nan 0.000 0.444 251 V N -0.385 119.445 119.914 -0.140 0.000 2.307 251 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 251 V C 2.482 178.648 176.094 0.120 0.000 1.045 251 V CA 2.337 64.635 62.300 -0.003 0.000 1.024 251 V CB -0.661 31.195 31.823 0.053 0.000 0.651 251 V HN 0.736 nan 8.190 nan 0.000 0.449 252 E N 0.121 120.350 120.200 0.049 0.000 2.023 252 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 252 E C 2.264 178.896 176.600 0.053 0.000 1.003 252 E CA 2.203 58.648 56.400 0.074 0.000 0.809 252 E CB -0.285 29.392 29.700 -0.038 0.000 0.755 252 E HN 0.608 nan 8.360 nan 0.000 0.449 253 T N 0.595 115.057 114.554 -0.152 0.000 2.720 253 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 253 T C 1.873 176.677 174.700 0.172 0.000 1.037 253 T CA 1.357 63.423 62.100 -0.056 0.000 1.144 253 T CB -0.514 68.192 68.868 -0.269 0.000 0.864 253 T HN 0.354 nan 8.240 nan 0.000 0.444 254 A N 0.819 123.774 122.820 0.226 0.000 1.917 254 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 254 A C 2.037 179.636 177.584 0.025 0.000 1.182 254 A CA 1.512 53.644 52.037 0.158 0.000 0.633 254 A CB -1.136 17.924 19.000 0.100 0.000 0.819 254 A HN 0.510 nan 8.150 nan 0.000 0.448 255 F N -0.350 119.623 119.950 0.038 0.000 2.171 255 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 255 F C 2.401 178.207 175.800 0.010 0.000 1.090 255 F CA 1.950 59.957 58.000 0.012 0.000 1.293 255 F CB 0.028 39.022 39.000 -0.010 0.000 1.013 255 F HN 0.186 nan 8.300 nan 0.000 0.486 256 K N 0.299 120.826 120.400 0.212 0.000 2.031 256 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 256 K C 2.089 178.743 176.600 0.090 0.000 1.049 256 K CA 0.967 57.330 56.287 0.128 0.000 0.939 256 K CB 0.084 32.647 32.500 0.104 0.000 0.717 256 K HN -0.001 nan 8.250 nan 0.000 0.438 257 K N 0.388 120.845 120.400 0.095 0.000 2.025 257 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 257 K C 2.212 178.783 176.600 -0.048 0.000 1.049 257 K CA 1.108 57.426 56.287 0.052 0.000 0.933 257 K CB -0.324 32.268 32.500 0.152 0.000 0.714 257 K HN 0.184 nan 8.250 nan 0.000 0.438 258 A N 2.063 124.865 122.820 -0.030 0.000 1.884 258 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 258 A C 2.213 179.777 177.584 -0.033 0.000 1.197 258 A CA 2.189 54.192 52.037 -0.058 0.000 0.637 258 A CB -0.558 18.405 19.000 -0.062 0.000 0.827 258 A HN 0.292 nan 8.150 nan 0.000 0.450 259 E N 0.209 120.420 120.200 0.019 0.000 2.058 259 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 259 E C 1.948 178.542 176.600 -0.010 0.000 0.997 259 E CA 1.819 58.233 56.400 0.023 0.000 0.801 259 E CB -0.393 29.339 29.700 0.054 0.000 0.746 259 E HN 0.748 nan 8.360 nan 0.000 0.450 260 E N -0.037 120.149 120.200 -0.023 0.000 2.085 260 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 260 E C 2.189 178.737 176.600 -0.087 0.000 0.994 260 E CA 1.134 57.508 56.400 -0.044 0.000 0.801 260 E CB -0.168 29.508 29.700 -0.040 0.000 0.743 260 E HN 0.337 nan 8.360 nan 0.000 0.453 261 I N 0.819 121.305 120.570 -0.141 0.000 2.202 261 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 261 I C 2.672 178.731 176.117 -0.097 0.000 1.091 261 I CA 1.115 62.313 61.300 -0.170 0.000 1.368 261 I CB -0.611 37.235 38.000 -0.257 0.000 1.058 261 I HN 0.071 nan 8.210 nan 0.000 0.410 262 R N 1.600 122.060 120.500 -0.066 0.000 2.105 262 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 262 R C 2.285 178.568 176.300 -0.028 0.000 1.135 262 R CA 1.440 57.518 56.100 -0.037 0.000 0.967 262 R CB -0.031 30.259 30.300 -0.017 0.000 0.861 262 R HN 0.260 nan 8.270 nan 0.000 0.442 263 K N 0.081 120.465 120.400 -0.027 0.000 2.063 263 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 263 K C 2.024 178.609 176.600 -0.024 0.000 1.048 263 K CA 1.623 57.898 56.287 -0.020 0.000 0.928 263 K CB -0.140 32.350 32.500 -0.016 0.000 0.713 263 K HN 0.239 nan 8.250 nan 0.000 0.442 264 L N 0.553 121.754 121.223 -0.037 0.000 2.109 264 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 264 L C 2.273 179.126 176.870 -0.029 0.000 1.086 264 L CA 0.798 55.617 54.840 -0.034 0.000 0.760 264 L CB -0.326 41.703 42.059 -0.050 0.000 0.910 264 L HN 0.148 nan 8.230 nan 0.000 0.437 265 I N -0.657 119.893 120.570 -0.034 0.000 2.113 265 I HA -0.313 3.856 4.170 -0.001 0.000 0.238 265 I C 2.388 178.496 176.117 -0.015 0.000 1.070 265 I CA 1.133 62.418 61.300 -0.025 0.000 1.332 265 I CB -0.258 37.725 38.000 -0.028 0.000 1.044 265 I HN 0.167 nan 8.210 nan 0.000 0.402 266 L N 0.670 121.885 121.223 -0.013 0.000 2.079 266 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 266 L C 2.470 179.337 176.870 -0.006 0.000 1.081 266 L CA 1.744 56.580 54.840 -0.007 0.000 0.752 266 L CB -1.020 41.036 42.059 -0.005 0.000 0.896 266 L HN 0.301 nan 8.230 nan 0.000 0.433 267 E N -1.035 119.160 120.200 -0.008 0.000 2.110 267 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 267 E C 2.141 178.738 176.600 -0.004 0.000 0.988 267 E CA 1.096 57.493 56.400 -0.005 0.000 0.804 267 E CB 0.064 29.760 29.700 -0.007 0.000 0.745 267 E HN 0.492 nan 8.360 nan 0.000 0.458 268 A N 0.258 123.075 122.820 -0.006 0.000 1.897 268 A HA -0.079 4.241 4.320 -0.001 0.000 0.215 268 A C 2.373 179.957 177.584 -0.001 0.000 1.181 268 A CA 1.023 53.058 52.037 -0.003 0.000 0.620 268 A CB -0.560 18.438 19.000 -0.005 0.000 0.821 268 A HN 0.196 nan 8.150 nan 0.000 0.443 269 V N 0.524 120.437 119.914 -0.002 0.000 2.282 269 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 269 V C 2.593 178.687 176.094 0.000 0.000 1.057 269 V CA 2.320 64.619 62.300 -0.001 0.000 1.032 269 V CB -0.681 31.141 31.823 -0.001 0.000 0.645 269 V HN 0.526 nan 8.190 nan 0.000 0.447 270 E N -0.181 120.019 120.200 -0.000 0.000 2.072 270 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 270 E C 2.251 178.852 176.600 0.001 0.000 0.982 270 E CA 0.814 57.214 56.400 0.001 0.000 0.803 270 E CB -0.271 29.429 29.700 0.000 0.000 0.755 270 E HN 0.540 nan 8.360 nan 0.000 0.453 271 K N 0.675 121.075 120.400 0.001 0.000 2.113 271 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 271 K C 1.744 178.345 176.600 0.002 0.000 1.047 271 K CA 1.312 57.600 56.287 0.002 0.000 0.928 271 K CB -0.027 32.474 32.500 0.002 0.000 0.716 271 K HN 0.028 nan 8.250 nan 0.000 0.446 272 A N 0.461 123.282 122.820 0.002 0.000 2.238 272 A HA -0.010 4.310 4.320 -0.001 0.000 0.208 272 A C 1.302 178.888 177.584 0.003 0.000 1.177 272 A CA 0.575 52.614 52.037 0.003 0.000 0.804 272 A CB 0.024 19.026 19.000 0.003 0.000 0.823 272 A HN 0.266 nan 8.150 nan 0.000 0.482 273 K N -0.660 119.742 120.400 0.002 0.000 2.361 273 K HA 0.124 4.444 4.320 -0.001 0.000 0.194 273 K C 0.555 177.156 176.600 0.002 0.000 1.032 273 K CA -0.082 56.206 56.287 0.002 0.000 1.048 273 K CB 0.180 32.682 32.500 0.002 0.000 0.842 273 K HN 0.369 nan 8.250 nan 0.000 0.526 274 Q N 0.000 119.801 119.800 0.002 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 274 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 274 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481